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 2zbk_1_D DATA FIRST_RESID 14 DATA SEQUENCE EFFKRNPELA GFPNPARALY QTVRELIENS LDATDVHGIL PNIKITIDLI DATA SEQUENCE DDARQIYKVN VVDNGIGIPP QEVPNAFGRV LYSSKYVNRQ TRGMYGLGVK DATA SEQUENCE AAVLYSQMHQ DKPIEIETSP VNSKRIYTFK LKIDINKNEP IIVERGSVEN DATA SEQUENCE TRGFHGTSVA ISIPGDWPKA KSRIYEYIKR TYIITPYAEF IFKDPEGNVT DATA SEQUENCE YYPRLTNKIP KPPQEVKPHP YGVDREEIKI LINNLKRDYT IKEFLVNEFQ DATA SEQUENCE SIGDTTADKI LELAGLKPNK KVKNLTEEEI TRLVETFKKD EDFRSPSADS DATA SEQUENCE LSVIGEDLIE LGLKKIFNPD FAASITRKPK AYQGHPFIVE AGVAFGGSIP DATA SEQUENCE VGEEPIVLRY ANKIPLIYDE KSDVIWKVVE ELDWKRYGIE SDQYQMVVMV DATA SEQUENCE HLCSTKIPYK SAGKESIAEV ENIEKEIKNA LMEVARKLKQ YLSEKRKEQE DATA SEQUENCE AKKKLLAYLK YIPEVSRSLA TFLASGNKEL VSKYQNEISE GLFKLISKKL DATA SEQUENCE DLINIE 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.738 176.600 0.230 0.000 1.382 14 E CA 0.000 56.505 56.400 0.175 0.000 0.976 14 E CB 0.000 29.817 29.700 0.196 0.000 0.812 15 F N 1.882 121.891 119.950 0.099 0.000 2.187 15 F HA 0.110 4.645 4.527 0.015 0.000 0.295 15 F C 2.114 177.974 175.800 0.100 0.000 1.091 15 F CA 0.929 58.982 58.000 0.087 0.000 1.308 15 F CB -0.293 38.760 39.000 0.087 0.000 1.030 15 F HN 0.090 nan 8.300 nan 0.000 0.487 16 F N 1.350 121.272 119.950 -0.046 0.000 2.449 16 F HA -0.171 4.364 4.527 0.013 0.000 0.299 16 F C 1.958 177.665 175.800 -0.156 0.000 1.092 16 F CA 1.258 59.168 58.000 -0.150 0.000 1.446 16 F CB -0.451 38.500 39.000 -0.082 0.000 1.084 16 F HN -0.075 nan 8.300 nan 0.000 0.567 17 K N -0.283 120.095 120.400 -0.038 0.000 2.097 17 K HA -0.087 4.242 4.320 0.014 0.000 0.205 17 K C 1.866 178.369 176.600 -0.162 0.000 1.050 17 K CA 1.549 57.802 56.287 -0.058 0.000 0.938 17 K CB -0.034 32.466 32.500 0.001 0.000 0.718 17 K HN 0.260 nan 8.250 nan 0.000 0.442 18 R N -0.620 119.739 120.500 -0.235 0.000 2.369 18 R HA 0.162 4.511 4.340 0.014 0.000 0.210 18 R C 0.273 176.372 176.300 -0.335 0.000 0.881 18 R CA 0.013 55.978 56.100 -0.225 0.000 1.031 18 R CB 0.593 30.809 30.300 -0.139 0.000 1.184 18 R HN 0.044 nan 8.270 nan 0.000 0.581 19 N N 1.763 120.119 118.700 -0.573 0.000 3.194 19 N HA 0.138 4.887 4.740 0.014 0.000 0.271 19 N C -2.327 172.799 175.510 -0.640 0.000 1.308 19 N CA -1.190 51.481 53.050 -0.632 0.000 1.042 19 N CB 1.540 39.390 38.487 -1.062 0.000 1.310 19 N HN -0.017 nan 8.380 nan 0.000 0.502 20 P HA -0.150 nan 4.420 nan 0.000 0.214 20 P C 1.516 178.544 177.300 -0.452 0.000 1.162 20 P CA 1.010 63.587 63.100 -0.870 0.000 0.874 20 P CB 0.155 31.548 31.700 -0.512 0.000 0.784 21 E N 0.878 120.948 120.200 -0.217 0.000 2.284 21 E HA -0.194 4.164 4.350 0.014 0.000 0.200 21 E C 1.830 178.419 176.600 -0.019 0.000 1.008 21 E CA 1.210 57.561 56.400 -0.082 0.000 0.829 21 E CB -1.355 28.306 29.700 -0.065 0.000 0.744 21 E HN 0.289 nan 8.360 nan 0.000 0.491 22 L N 0.306 121.519 121.223 -0.018 0.000 2.093 22 L HA -0.037 4.311 4.340 0.014 0.000 0.208 22 L C 2.501 179.467 176.870 0.160 0.000 1.085 22 L CA 1.279 56.174 54.840 0.092 0.000 0.755 22 L CB -0.405 41.738 42.059 0.140 0.000 0.904 22 L HN 0.187 nan 8.230 nan 0.000 0.435 23 A N -0.808 122.105 122.820 0.156 0.000 2.307 23 A HA 0.389 4.718 4.320 0.014 0.000 0.218 23 A C 1.412 179.003 177.584 0.011 0.000 1.228 23 A CA 0.659 52.636 52.037 -0.100 0.000 0.857 23 A CB -0.068 18.810 19.000 -0.205 0.000 0.897 23 A HN 0.512 nan 8.150 nan 0.000 0.495 24 G N -1.925 106.932 108.800 0.095 0.000 2.141 24 G HA2 -0.163 3.806 3.960 0.014 0.000 0.164 24 G HA3 -0.163 3.806 3.960 0.014 0.000 0.164 24 G C -0.161 174.529 174.900 -0.350 0.000 1.009 24 G CA -0.160 44.872 45.100 -0.114 0.000 0.677 24 G HN 0.372 nan 8.290 nan 0.000 0.508 25 F N 0.895 120.823 119.950 -0.037 0.000 2.542 25 F HA 0.347 4.883 4.527 0.015 0.000 0.323 25 F C -0.683 175.027 175.800 -0.150 0.000 1.411 25 F CA -1.603 56.316 58.000 -0.135 0.000 1.124 25 F CB 1.428 40.371 39.000 -0.094 0.000 1.331 25 F HN -0.013 nan 8.300 nan 0.000 0.560 26 P HA -0.068 nan 4.420 nan 0.000 0.216 26 P C -0.626 176.677 177.300 0.005 0.000 1.153 26 P CA 1.313 64.397 63.100 -0.027 0.000 0.844 26 P CB 0.276 31.942 31.700 -0.056 0.000 0.787 27 N N -4.091 114.614 118.700 0.009 0.000 2.591 27 N HA 0.256 5.005 4.740 0.014 0.000 0.263 27 N C -2.651 172.896 175.510 0.061 0.000 1.308 27 N CA -2.116 50.956 53.050 0.037 0.000 0.837 27 N CB -0.114 38.381 38.487 0.013 0.000 1.548 27 N HN -0.354 nan 8.380 nan 0.000 0.493 28 P HA -0.367 nan 4.420 nan 0.000 0.222 28 P C 1.093 178.460 177.300 0.112 0.000 1.147 28 P CA 3.259 66.446 63.100 0.145 0.000 0.958 28 P CB -0.252 31.513 31.700 0.110 0.000 0.788 29 A N -0.585 122.275 122.820 0.068 0.000 1.835 29 A HA -0.221 4.107 4.320 0.014 0.000 0.215 29 A C 2.319 179.912 177.584 0.015 0.000 1.199 29 A CA 1.836 53.898 52.037 0.042 0.000 0.615 29 A CB -1.161 17.852 19.000 0.022 0.000 0.838 29 A HN 0.019 nan 8.150 nan 0.000 0.444 30 R N -0.393 120.092 120.500 -0.025 0.000 2.211 30 R HA -0.157 4.192 4.340 0.014 0.000 0.240 30 R C 2.254 178.491 176.300 -0.105 0.000 1.144 30 R CA 1.248 57.305 56.100 -0.073 0.000 0.992 30 R CB -0.773 29.434 30.300 -0.155 0.000 0.869 30 R HN 0.576 nan 8.270 nan 0.000 0.462 31 A N 0.796 123.540 122.820 -0.128 0.000 1.929 31 A HA -0.116 4.213 4.320 0.014 0.000 0.216 31 A C 2.180 179.703 177.584 -0.101 0.000 1.176 31 A CA 0.669 52.568 52.037 -0.231 0.000 0.628 31 A CB -0.356 18.560 19.000 -0.140 0.000 0.816 31 A HN 0.213 nan 8.150 nan 0.000 0.444 32 L N -1.251 119.979 121.223 0.011 0.000 1.970 32 L HA -0.224 4.125 4.340 0.014 0.000 0.212 32 L C 2.432 179.300 176.870 -0.003 0.000 1.071 32 L CA 2.647 57.508 54.840 0.035 0.000 0.751 32 L CB -0.803 41.273 42.059 0.028 0.000 0.889 32 L HN 0.581 nan 8.230 nan 0.000 0.432 33 Y N -0.065 120.170 120.300 -0.108 0.000 2.102 33 Y HA -0.402 4.157 4.550 0.014 0.000 0.280 33 Y C 2.644 178.401 175.900 -0.239 0.000 1.178 33 Y CA 2.365 60.376 58.100 -0.149 0.000 1.146 33 Y CB -0.622 37.768 38.460 -0.117 0.000 0.968 33 Y HN 0.406 nan 8.280 nan 0.000 0.504 34 Q N 0.237 119.738 119.800 -0.498 0.000 1.948 34 Q HA -0.179 4.170 4.340 0.014 0.000 0.205 34 Q C 2.338 178.063 176.000 -0.458 0.000 0.992 34 Q CA 3.236 58.634 55.803 -0.674 0.000 0.849 34 Q CB -1.043 27.183 28.738 -0.854 0.000 0.918 34 Q HN 0.535 nan 8.270 nan 0.000 0.421 35 T N -0.006 114.410 114.554 -0.230 0.000 2.714 35 T HA -0.196 4.163 4.350 0.014 0.000 0.268 35 T C 1.764 176.406 174.700 -0.097 0.000 1.036 35 T CA 1.570 63.641 62.100 -0.047 0.000 1.148 35 T CB -0.502 68.420 68.868 0.090 0.000 0.856 35 T HN 0.125 nan 8.240 nan 0.000 0.462 36 V N 2.311 122.123 119.914 -0.169 0.000 2.270 36 V HA -0.192 3.937 4.120 0.014 0.000 0.245 36 V C 2.484 178.421 176.094 -0.262 0.000 1.043 36 V CA 2.119 64.328 62.300 -0.152 0.000 1.014 36 V CB -0.635 31.109 31.823 -0.132 0.000 0.645 36 V HN 0.589 nan 8.190 nan 0.000 0.447 37 R N 0.321 120.467 120.500 -0.590 0.000 2.339 37 R HA -0.008 4.340 4.340 0.014 0.000 0.199 37 R C 1.630 177.766 176.300 -0.272 0.000 1.018 37 R CA 0.986 56.651 56.100 -0.726 0.000 1.036 37 R CB -0.279 29.203 30.300 -1.363 0.000 0.899 37 R HN 0.487 nan 8.270 nan 0.000 0.473 38 E N 1.195 121.281 120.200 -0.190 0.000 2.102 38 E HA 0.004 4.362 4.350 0.014 0.000 0.190 38 E C 2.025 178.629 176.600 0.006 0.000 0.971 38 E CA 0.633 56.994 56.400 -0.065 0.000 0.821 38 E CB 0.062 29.738 29.700 -0.041 0.000 0.777 38 E HN 0.379 nan 8.360 nan 0.000 0.460 39 L N 0.498 121.733 121.223 0.020 0.000 2.072 39 L HA -0.118 4.231 4.340 0.014 0.000 0.205 39 L C 2.425 179.360 176.870 0.108 0.000 1.079 39 L CA 0.641 55.525 54.840 0.073 0.000 0.752 39 L CB -0.312 41.799 42.059 0.087 0.000 0.906 39 L HN 0.068 nan 8.230 nan 0.000 0.436 40 I N -0.345 120.305 120.570 0.133 0.000 2.113 40 I HA -0.266 3.913 4.170 0.014 0.000 0.238 40 I C 2.549 178.775 176.117 0.181 0.000 1.070 40 I CA 1.265 62.686 61.300 0.201 0.000 1.332 40 I CB -0.444 37.736 38.000 0.300 0.000 1.044 40 I HN 0.183 nan 8.210 nan 0.000 0.402 41 E N 0.763 121.069 120.200 0.175 0.000 2.132 41 E HA -0.326 4.033 4.350 0.014 0.000 0.218 41 E C 2.003 178.671 176.600 0.114 0.000 1.058 41 E CA 2.080 58.566 56.400 0.143 0.000 0.882 41 E CB -0.501 29.262 29.700 0.106 0.000 0.774 41 E HN 0.491 nan 8.360 nan 0.000 0.467 42 N N 0.067 118.821 118.700 0.090 0.000 2.084 42 N HA -0.086 4.662 4.740 0.014 0.000 0.190 42 N C 1.995 177.561 175.510 0.092 0.000 1.030 42 N CA 0.966 54.061 53.050 0.074 0.000 0.849 42 N CB -0.541 37.974 38.487 0.046 0.000 1.012 42 N HN -0.021 nan 8.380 nan 0.000 0.423 43 S N 0.995 116.761 115.700 0.110 0.000 2.382 43 S HA 0.016 4.494 4.470 0.014 0.000 0.228 43 S C 2.051 176.723 174.600 0.119 0.000 1.027 43 S CA 0.515 58.784 58.200 0.115 0.000 0.991 43 S CB -0.161 63.118 63.200 0.132 0.000 0.823 43 S HN 0.231 nan 8.310 nan 0.000 0.469 44 L N 1.229 122.535 121.223 0.138 0.000 1.955 44 L HA -0.164 4.185 4.340 0.014 0.000 0.213 44 L C 1.856 178.808 176.870 0.136 0.000 1.072 44 L CA 1.399 56.325 54.840 0.143 0.000 0.755 44 L CB -0.720 41.437 42.059 0.163 0.000 0.888 44 L HN 0.175 nan 8.230 nan 0.000 0.432 45 D N -0.097 120.378 120.400 0.125 0.000 2.417 45 D HA -0.139 4.509 4.640 0.014 0.000 0.225 45 D C 1.364 177.759 176.300 0.158 0.000 0.983 45 D CA 1.013 55.085 54.000 0.120 0.000 0.949 45 D CB 0.086 40.944 40.800 0.096 0.000 0.879 45 D HN 0.342 nan 8.370 nan 0.000 0.520 46 A N -0.746 122.158 122.820 0.139 0.000 2.390 46 A HA 0.225 4.553 4.320 0.014 0.000 0.232 46 A C 1.701 179.354 177.584 0.115 0.000 1.233 46 A CA 0.752 52.860 52.037 0.117 0.000 0.907 46 A CB 0.280 19.314 19.000 0.056 0.000 0.967 46 A HN 0.276 nan 8.150 nan 0.000 0.512 47 T N -2.973 111.669 114.554 0.148 0.000 3.425 47 T HA 0.004 4.363 4.350 0.014 0.000 0.225 47 T C 1.384 176.162 174.700 0.131 0.000 0.992 47 T CA 0.759 62.933 62.100 0.123 0.000 1.174 47 T CB -0.609 68.318 68.868 0.099 0.000 1.240 47 T HN 0.251 nan 8.240 nan 0.000 0.350 48 D N 1.813 122.289 120.400 0.128 0.000 2.351 48 D HA -0.060 4.588 4.640 0.014 0.000 0.216 48 D C 1.650 177.958 176.300 0.013 0.000 0.968 48 D CA 0.627 54.677 54.000 0.084 0.000 0.899 48 D CB -0.288 40.636 40.800 0.206 0.000 0.907 48 D HN 0.418 nan 8.370 nan 0.000 0.514 49 V N 0.210 120.138 119.914 0.023 0.000 3.506 49 V HA -0.012 4.116 4.120 0.014 0.000 0.263 49 V C 1.378 177.295 176.094 -0.295 0.000 1.203 49 V CA 0.533 62.760 62.300 -0.121 0.000 1.133 49 V CB -0.572 31.168 31.823 -0.138 0.000 0.802 49 V HN 0.361 nan 8.190 nan 0.000 0.459 50 H N 0.094 119.152 119.070 -0.019 0.000 2.784 50 H HA 0.355 4.919 4.556 0.014 0.000 0.273 50 H C 1.547 176.852 175.328 -0.039 0.000 1.112 50 H CA 0.701 56.729 56.048 -0.032 0.000 1.162 50 H CB 0.945 30.683 29.762 -0.040 0.000 1.586 50 H HN 0.446 nan 8.280 nan 0.000 0.548 51 G N 1.891 110.710 108.800 0.031 0.000 2.370 51 G HA2 -0.223 3.746 3.960 0.014 0.000 0.268 51 G HA3 -0.223 3.746 3.960 0.014 0.000 0.268 51 G C -0.572 174.335 174.900 0.012 0.000 1.122 51 G CA -0.084 45.012 45.100 -0.007 0.000 0.963 51 G HN 0.224 nan 8.290 nan 0.000 0.500 52 I N -0.665 119.923 120.570 0.030 0.000 2.619 52 I HA 0.452 4.630 4.170 0.014 0.000 0.292 52 I C 0.494 176.647 176.117 0.059 0.000 1.100 52 I CA -1.139 60.189 61.300 0.046 0.000 1.043 52 I CB 1.831 39.868 38.000 0.062 0.000 1.239 52 I HN 0.062 nan 8.210 nan 0.000 0.420 53 L N 7.119 128.381 121.223 0.064 0.000 2.530 53 L HA 0.240 4.589 4.340 0.014 0.000 0.273 53 L C -1.962 174.951 176.870 0.072 0.000 1.141 53 L CA -1.365 53.527 54.840 0.088 0.000 0.905 53 L CB -0.234 41.871 42.059 0.078 0.000 1.202 53 L HN 0.319 nan 8.230 nan 0.000 0.473 54 P HA 0.126 nan 4.420 nan 0.000 0.275 54 P C -0.941 176.312 177.300 -0.079 0.000 1.228 54 P CA -0.472 62.632 63.100 0.006 0.000 0.786 54 P CB 0.966 32.665 31.700 -0.001 0.000 0.927 55 N N 1.916 120.585 118.700 -0.052 0.000 2.791 55 N HA 0.318 5.067 4.740 0.014 0.000 0.265 55 N C -0.745 174.745 175.510 -0.033 0.000 1.580 55 N CA -0.311 52.703 53.050 -0.059 0.000 0.809 55 N CB -0.330 38.173 38.487 0.026 0.000 1.178 55 N HN 0.260 nan 8.380 nan 0.000 0.499 56 I N 0.917 121.416 120.570 -0.119 0.000 2.519 56 I HA 0.197 4.375 4.170 0.014 0.000 0.287 56 I C 0.340 176.538 176.117 0.135 0.000 1.047 56 I CA -0.055 61.268 61.300 0.038 0.000 1.381 56 I CB 0.657 38.724 38.000 0.112 0.000 1.417 56 I HN 0.056 nan 8.210 nan 0.000 0.540 57 K N 7.022 127.522 120.400 0.167 0.000 2.426 57 K HA 0.663 4.991 4.320 0.014 0.000 0.254 57 K C -1.256 175.463 176.600 0.199 0.000 0.936 57 K CA -0.469 55.932 56.287 0.190 0.000 0.801 57 K CB 1.987 34.568 32.500 0.135 0.000 1.139 57 K HN 0.408 nan 8.250 nan 0.000 0.424 58 I N 2.190 122.911 120.570 0.252 0.000 2.420 58 I HA 0.208 4.387 4.170 0.014 0.000 0.282 58 I C -0.202 176.016 176.117 0.168 0.000 1.019 58 I CA -0.744 60.712 61.300 0.259 0.000 1.130 58 I CB 1.650 39.880 38.000 0.383 0.000 1.262 58 I HN 0.584 nan 8.210 nan 0.000 0.454 59 T N 4.755 119.344 114.554 0.058 0.000 2.812 59 T HA 0.711 5.070 4.350 0.014 0.000 0.282 59 T C -0.605 174.049 174.700 -0.075 0.000 0.990 59 T CA -0.546 61.505 62.100 -0.081 0.000 0.960 59 T CB 1.372 70.197 68.868 -0.071 0.000 0.948 59 T HN 0.361 nan 8.240 nan 0.000 0.438 60 I N 2.931 123.390 120.570 -0.184 0.000 2.377 60 I HA 0.483 4.662 4.170 0.014 0.000 0.293 60 I C -0.551 175.468 176.117 -0.164 0.000 0.987 60 I CA -0.775 60.441 61.300 -0.140 0.000 1.185 60 I CB 1.726 39.608 38.000 -0.198 0.000 1.341 60 I HN 0.632 nan 8.210 nan 0.000 0.455 61 D N 4.676 125.046 120.400 -0.049 0.000 2.350 61 D HA 0.541 5.189 4.640 0.014 0.000 0.238 61 D C -1.180 175.127 176.300 0.012 0.000 0.989 61 D CA -0.347 53.626 54.000 -0.046 0.000 0.921 61 D CB 2.413 43.187 40.800 -0.044 0.000 1.297 61 D HN 0.119 nan 8.370 nan 0.000 0.490 62 L N 2.331 123.524 121.223 -0.050 0.000 2.295 62 L HA 0.402 4.750 4.340 0.014 0.000 0.281 62 L C -0.026 176.768 176.870 -0.126 0.000 1.018 62 L CA -0.335 54.421 54.840 -0.139 0.000 0.841 62 L CB 0.857 42.846 42.059 -0.117 0.000 1.218 62 L HN 0.494 nan 8.230 nan 0.000 0.424 63 I N 0.111 120.597 120.570 -0.139 0.000 4.057 63 I HA 0.538 4.716 4.170 0.014 0.000 0.334 63 I C -0.329 175.733 176.117 -0.092 0.000 1.308 63 I CA 0.275 61.521 61.300 -0.090 0.000 1.125 63 I CB 0.325 38.289 38.000 -0.059 0.000 1.034 63 I HN 0.393 nan 8.210 nan 0.000 0.401 64 D N 0.174 120.495 120.400 -0.131 0.000 2.861 64 D HA 0.133 4.781 4.640 0.014 0.000 0.216 64 D C -0.304 175.922 176.300 -0.124 0.000 1.323 64 D CA -0.196 53.742 54.000 -0.103 0.000 0.917 64 D CB 2.047 42.798 40.800 -0.080 0.000 1.582 64 D HN 0.088 nan 8.370 nan 0.000 0.576 65 D N 2.222 122.574 120.400 -0.080 0.000 2.162 65 D HA 0.059 4.708 4.640 0.014 0.000 0.205 65 D C 1.793 178.068 176.300 -0.041 0.000 0.964 65 D CA 1.311 55.275 54.000 -0.061 0.000 0.847 65 D CB 0.380 41.162 40.800 -0.030 0.000 0.988 65 D HN 0.347 nan 8.370 nan 0.000 0.480 66 A N 0.445 123.247 122.820 -0.031 0.000 1.883 66 A HA -0.153 4.176 4.320 0.014 0.000 0.217 66 A C 2.201 179.776 177.584 -0.014 0.000 1.186 66 A CA 1.501 53.528 52.037 -0.016 0.000 0.624 66 A CB -0.460 18.532 19.000 -0.013 0.000 0.822 66 A HN 0.242 nan 8.150 nan 0.000 0.444 67 R N -1.475 119.009 120.500 -0.027 0.000 2.312 67 R HA 0.109 4.457 4.340 0.014 0.000 0.205 67 R C -0.437 175.849 176.300 -0.022 0.000 0.904 67 R CA 0.129 56.219 56.100 -0.016 0.000 1.052 67 R CB 0.337 30.628 30.300 -0.014 0.000 1.014 67 R HN 0.437 nan 8.270 nan 0.000 0.503 68 Q N 0.885 120.646 119.800 -0.066 0.000 2.451 68 Q HA -0.167 4.181 4.340 0.014 0.000 0.334 68 Q C -0.939 174.962 176.000 -0.165 0.000 1.462 68 Q CA 0.881 56.618 55.803 -0.110 0.000 0.876 68 Q CB -1.262 27.516 28.738 0.066 0.000 1.125 68 Q HN 0.290 nan 8.270 nan 0.000 0.358 69 I N 1.463 121.844 120.570 -0.314 0.000 2.433 69 I HA 0.447 4.625 4.170 0.014 0.000 0.292 69 I C 0.347 176.229 176.117 -0.390 0.000 1.001 69 I CA -0.645 60.534 61.300 -0.201 0.000 1.119 69 I CB 1.207 39.155 38.000 -0.087 0.000 1.289 69 I HN 0.162 nan 8.210 nan 0.000 0.438 70 Y N 3.448 123.777 120.300 0.049 0.000 2.630 70 Y HA 0.501 5.057 4.550 0.011 0.000 0.337 70 Y C 0.284 176.200 175.900 0.026 0.000 1.051 70 Y CA -0.969 57.146 58.100 0.025 0.000 1.121 70 Y CB 1.823 40.305 38.460 0.037 0.000 1.299 70 Y HN 0.359 nan 8.280 nan 0.000 0.498 71 K N 1.622 122.128 120.400 0.176 0.000 2.626 71 K HA 0.496 4.824 4.320 0.014 0.000 0.223 71 K C -1.895 174.754 176.600 0.082 0.000 0.992 71 K CA -0.299 56.048 56.287 0.100 0.000 1.024 71 K CB 0.731 33.260 32.500 0.048 0.000 1.225 71 K HN 0.514 nan 8.250 nan 0.000 0.498 72 V N 3.320 123.293 119.914 0.099 0.000 2.637 72 V HA 0.178 4.306 4.120 0.014 0.000 0.296 72 V C 0.235 176.377 176.094 0.079 0.000 1.046 72 V CA -0.325 62.026 62.300 0.084 0.000 1.066 72 V CB 0.985 32.865 31.823 0.094 0.000 0.968 72 V HN 0.780 nan 8.190 nan 0.000 0.483 73 N N 2.988 121.735 118.700 0.078 0.000 2.519 73 N HA 0.475 5.223 4.740 0.014 0.000 0.291 73 N C -1.921 173.649 175.510 0.100 0.000 1.107 73 N CA -0.317 52.780 53.050 0.078 0.000 0.904 73 N CB 2.284 40.802 38.487 0.052 0.000 1.500 73 N HN 0.422 nan 8.380 nan 0.000 0.510 74 V N 3.270 123.250 119.914 0.111 0.000 2.495 74 V HA 0.545 4.674 4.120 0.014 0.000 0.298 74 V C -0.481 175.688 176.094 0.125 0.000 1.031 74 V CA -0.542 61.836 62.300 0.130 0.000 0.871 74 V CB 1.850 33.756 31.823 0.139 0.000 0.988 74 V HN 0.388 nan 8.190 nan 0.000 0.432 75 V N 5.482 125.473 119.914 0.130 0.000 2.482 75 V HA 0.506 4.635 4.120 0.014 0.000 0.295 75 V C -0.745 175.430 176.094 0.134 0.000 1.026 75 V CA -0.648 61.731 62.300 0.130 0.000 0.856 75 V CB 1.915 33.806 31.823 0.113 0.000 1.001 75 V HN 1.030 nan 8.190 nan 0.000 0.424 76 D N 3.698 124.183 120.400 0.141 0.000 2.621 76 D HA 0.345 4.993 4.640 0.014 0.000 0.255 76 D C -0.242 176.148 176.300 0.150 0.000 1.122 76 D CA -0.736 53.339 54.000 0.124 0.000 1.096 76 D CB 1.442 42.305 40.800 0.106 0.000 1.282 76 D HN 0.435 nan 8.370 nan 0.000 0.619 77 N N -1.170 117.606 118.700 0.127 0.000 2.338 77 N HA 0.196 4.944 4.740 0.014 0.000 0.251 77 N C 0.601 176.204 175.510 0.155 0.000 1.199 77 N CA -0.565 52.577 53.050 0.153 0.000 0.879 77 N CB 0.636 39.208 38.487 0.142 0.000 1.159 77 N HN 0.477 nan 8.380 nan 0.000 0.514 78 G N 1.004 109.857 108.800 0.088 0.000 2.553 78 G HA2 0.372 4.341 3.960 0.014 0.000 0.278 78 G HA3 0.372 4.341 3.960 0.014 0.000 0.278 78 G C 1.216 176.082 174.900 -0.056 0.000 1.349 78 G CA -0.301 44.815 45.100 0.026 0.000 1.037 78 G HN 0.217 nan 8.290 nan 0.000 0.508 79 I N -1.510 118.971 120.570 -0.149 0.000 2.110 79 I HA 0.408 4.586 4.170 0.014 0.000 0.236 79 I C 1.211 177.242 176.117 -0.143 0.000 1.068 79 I CA 0.951 62.111 61.300 -0.233 0.000 1.333 79 I CB -0.924 36.885 38.000 -0.318 0.000 1.054 79 I HN 1.062 nan 8.210 nan 0.000 0.402 80 G N 1.046 109.788 108.800 -0.095 0.000 2.541 80 G HA2 -0.006 3.963 3.960 0.014 0.000 0.686 80 G HA3 -0.006 3.963 3.960 0.014 0.000 0.686 80 G C -0.758 174.129 174.900 -0.022 0.000 1.286 80 G CA -0.401 44.679 45.100 -0.033 0.000 0.894 80 G HN 0.549 nan 8.290 nan 0.000 0.575 81 I N 0.841 121.424 120.570 0.021 0.000 2.365 81 I HA 0.358 4.537 4.170 0.014 0.000 0.291 81 I C -2.013 174.128 176.117 0.039 0.000 1.004 81 I CA -2.075 59.236 61.300 0.018 0.000 1.311 81 I CB 1.545 39.559 38.000 0.024 0.000 1.401 81 I HN 0.149 nan 8.210 nan 0.000 0.491 82 P HA 0.028 nan 4.420 nan 0.000 0.257 82 P C -1.884 175.433 177.300 0.028 0.000 1.189 82 P CA -0.786 62.334 63.100 0.033 0.000 0.780 82 P CB -0.029 31.677 31.700 0.009 0.000 0.772 83 P HA -0.328 nan 4.420 nan 0.000 0.221 83 P C 1.571 178.901 177.300 0.051 0.000 1.160 83 P CA 1.862 64.998 63.100 0.059 0.000 0.933 83 P CB -0.274 31.323 31.700 -0.172 0.000 0.793 84 Q N 0.384 120.193 119.800 0.015 0.000 2.291 84 Q HA -0.176 4.172 4.340 0.014 0.000 0.206 84 Q C 1.261 177.269 176.000 0.013 0.000 0.976 84 Q CA 1.614 57.433 55.803 0.026 0.000 0.875 84 Q CB -1.000 27.742 28.738 0.006 0.000 0.927 84 Q HN 0.402 nan 8.270 nan 0.000 0.450 85 E N 0.492 120.688 120.200 -0.008 0.000 2.437 85 E HA 0.087 4.445 4.350 0.014 0.000 0.189 85 E C 1.503 178.086 176.600 -0.028 0.000 1.054 85 E CA -0.128 56.263 56.400 -0.015 0.000 0.874 85 E CB 0.398 30.089 29.700 -0.015 0.000 1.011 85 E HN 0.128 nan 8.360 nan 0.000 0.474 86 V N 1.487 121.346 119.914 -0.091 0.000 2.244 86 V HA -0.179 3.950 4.120 0.014 0.000 0.244 86 V C -0.810 175.291 176.094 0.013 0.000 1.042 86 V CA 1.842 64.040 62.300 -0.171 0.000 1.006 86 V CB -1.077 30.236 31.823 -0.850 0.000 0.641 86 V HN 0.242 nan 8.190 nan 0.000 0.446 87 P HA -0.096 nan 4.420 nan 0.000 0.215 87 P C 0.851 178.186 177.300 0.059 0.000 1.157 87 P CA 1.268 64.400 63.100 0.054 0.000 0.868 87 P CB -0.188 31.544 31.700 0.053 0.000 0.788 88 N N -1.220 117.495 118.700 0.024 0.000 2.471 88 N HA 0.092 4.840 4.740 0.014 0.000 0.205 88 N C 0.942 176.431 175.510 -0.035 0.000 1.251 88 N CA 0.476 53.524 53.050 -0.004 0.000 0.843 88 N CB -0.467 38.015 38.487 -0.008 0.000 1.044 88 N HN 0.147 nan 8.380 nan 0.000 0.461 89 A N -1.536 121.265 122.820 -0.032 0.000 2.066 89 A HA 0.318 4.647 4.320 0.014 0.000 0.198 89 A C 1.205 178.592 177.584 -0.328 0.000 1.405 89 A CA -0.031 51.890 52.037 -0.194 0.000 0.973 89 A CB 0.124 18.970 19.000 -0.256 0.000 1.026 89 A HN 0.153 nan 8.150 nan 0.000 0.474 90 F N -0.391 119.515 119.950 -0.073 0.000 2.514 90 F HA 0.252 4.787 4.527 0.013 0.000 0.281 90 F C 2.496 178.260 175.800 -0.060 0.000 1.060 90 F CA 0.940 58.901 58.000 -0.064 0.000 1.397 90 F CB -0.145 38.817 39.000 -0.064 0.000 1.129 90 F HN 0.262 nan 8.300 nan 0.000 0.620 91 G N -0.027 108.850 108.800 0.128 0.000 2.411 91 G HA2 -0.070 3.899 3.960 0.014 0.000 0.213 91 G HA3 -0.070 3.899 3.960 0.014 0.000 0.213 91 G C 0.735 175.630 174.900 -0.008 0.000 1.166 91 G CA -0.252 44.878 45.100 0.051 0.000 0.802 91 G HN 0.047 nan 8.290 nan 0.000 0.533 92 R N 0.592 121.075 120.500 -0.028 0.000 2.489 92 R HA 0.292 4.641 4.340 0.014 0.000 0.287 92 R C -0.834 175.399 176.300 -0.113 0.000 1.053 92 R CA -0.252 55.805 56.100 -0.073 0.000 1.036 92 R CB 0.633 30.891 30.300 -0.070 0.000 0.966 92 R HN -0.024 nan 8.270 nan 0.000 0.432 93 V N 7.300 127.120 119.914 -0.155 0.000 2.368 93 V HA 0.121 4.249 4.120 0.014 0.000 0.266 93 V C 0.500 176.426 176.094 -0.279 0.000 1.045 93 V CA -0.384 61.803 62.300 -0.188 0.000 0.899 93 V CB 1.073 32.795 31.823 -0.169 0.000 1.006 93 V HN 0.691 nan 8.190 nan 0.000 0.470 94 L N 6.298 127.406 121.223 -0.192 0.000 2.385 94 L HA 0.196 4.545 4.340 0.014 0.000 0.281 94 L C 0.987 177.806 176.870 -0.085 0.000 1.106 94 L CA -0.095 54.653 54.840 -0.154 0.000 0.856 94 L CB 0.463 42.482 42.059 -0.066 0.000 1.186 94 L HN 0.689 nan 8.230 nan 0.000 0.453 95 Y N 1.806 122.114 120.300 0.013 0.000 1.956 95 Y HA -0.295 4.264 4.550 0.014 0.000 0.258 95 Y C 1.854 177.772 175.900 0.029 0.000 1.152 95 Y CA 1.544 59.658 58.100 0.022 0.000 1.093 95 Y CB -0.608 37.864 38.460 0.020 0.000 0.945 95 Y HN 0.659 nan 8.280 nan 0.000 0.488 96 S N -1.713 114.123 115.700 0.227 0.000 2.768 96 S HA 0.527 5.005 4.470 0.014 0.000 0.300 96 S C -0.195 174.471 174.600 0.110 0.000 1.122 96 S CA -0.668 57.618 58.200 0.144 0.000 0.995 96 S CB 1.685 64.958 63.200 0.122 0.000 1.195 96 S HN 0.078 nan 8.310 nan 0.000 0.547 97 S N 1.366 117.129 115.700 0.104 0.000 2.497 97 S HA 0.293 4.772 4.470 0.014 0.000 0.176 97 S C -0.594 174.077 174.600 0.118 0.000 1.445 97 S CA -0.798 57.461 58.200 0.099 0.000 1.092 97 S CB -0.305 62.953 63.200 0.096 0.000 1.216 97 S HN 0.494 nan 8.310 nan 0.000 0.486 98 K N 2.557 123.023 120.400 0.110 0.000 2.356 98 K HA -0.181 4.147 4.320 0.014 0.000 0.252 98 K C 0.067 176.770 176.600 0.170 0.000 1.187 98 K CA 0.352 56.713 56.287 0.124 0.000 1.227 98 K CB -0.478 32.074 32.500 0.087 0.000 0.758 98 K HN 0.707 nan 8.250 nan 0.000 0.510 99 Y N 1.938 122.274 120.300 0.059 0.000 3.079 99 Y HA -0.266 4.293 4.550 0.014 0.000 0.368 99 Y C 0.299 176.248 175.900 0.082 0.000 1.224 99 Y CA -0.389 57.758 58.100 0.078 0.000 1.599 99 Y CB 0.360 38.869 38.460 0.082 0.000 1.098 99 Y HN 0.242 nan 8.280 nan 0.000 0.588 100 V N 6.762 126.643 119.914 -0.055 0.000 2.607 100 V HA 0.077 4.206 4.120 0.014 0.000 0.289 100 V C 0.244 176.112 176.094 -0.377 0.000 1.053 100 V CA -0.521 61.694 62.300 -0.141 0.000 0.996 100 V CB 1.515 33.366 31.823 0.048 0.000 0.995 100 V HN 0.866 nan 8.190 nan 0.000 0.476 101 N N 2.736 121.294 118.700 -0.237 0.000 2.143 101 N HA 0.137 4.885 4.740 0.014 0.000 0.222 101 N C 0.102 175.536 175.510 -0.125 0.000 1.264 101 N CA -0.141 52.768 53.050 -0.236 0.000 0.897 101 N CB 1.005 39.361 38.487 -0.218 0.000 1.092 101 N HN 0.844 nan 8.380 nan 0.000 0.516 102 R N 0.005 120.461 120.500 -0.074 0.000 2.604 102 R HA 0.275 4.624 4.340 0.014 0.000 0.270 102 R C -0.925 175.374 176.300 -0.002 0.000 1.052 102 R CA -0.648 55.430 56.100 -0.038 0.000 0.902 102 R CB 1.375 31.651 30.300 -0.040 0.000 1.233 102 R HN -0.140 nan 8.270 nan 0.000 0.455 103 Q N 2.141 121.952 119.800 0.019 0.000 2.315 103 Q HA 0.096 4.444 4.340 0.014 0.000 0.289 103 Q C -0.764 175.264 176.000 0.047 0.000 1.044 103 Q CA 0.901 56.735 55.803 0.052 0.000 0.920 103 Q CB 0.710 29.489 28.738 0.068 0.000 1.214 103 Q HN 0.776 nan 8.270 nan 0.000 0.392 104 T N 1.149 115.742 114.554 0.065 0.000 2.883 104 T HA 0.585 4.943 4.350 0.014 0.000 0.296 104 T C -0.614 174.134 174.700 0.081 0.000 1.117 104 T CA -1.093 61.044 62.100 0.062 0.000 1.006 104 T CB 1.260 70.159 68.868 0.051 0.000 1.191 104 T HN 0.676 nan 8.240 nan 0.000 0.508 105 R N 0.114 120.663 120.500 0.080 0.000 2.490 105 R HA 0.606 4.955 4.340 0.014 0.000 0.278 105 R C 0.415 176.758 176.300 0.071 0.000 1.069 105 R CA 0.132 56.285 56.100 0.087 0.000 1.080 105 R CB 0.866 31.224 30.300 0.096 0.000 1.030 105 R HN 1.282 nan 8.270 nan 0.000 0.491 106 G N 2.674 111.514 108.800 0.066 0.000 2.949 106 G HA2 -0.143 3.825 3.960 0.014 0.000 0.658 106 G HA3 -0.143 3.825 3.960 0.014 0.000 0.658 106 G C 0.383 175.283 174.900 0.001 0.000 1.194 106 G CA -0.682 44.444 45.100 0.043 0.000 1.204 106 G HN 0.534 nan 8.290 nan 0.000 0.524 107 M N 0.698 120.251 119.600 -0.078 0.000 7.073 107 M HA -0.233 4.256 4.480 0.014 0.000 0.366 107 M C 2.061 178.223 176.300 -0.230 0.000 0.929 107 M CA 2.218 57.330 55.300 -0.313 0.000 1.051 107 M CB -0.648 31.567 32.600 -0.642 0.000 1.066 107 M HN 0.641 nan 8.290 nan 0.000 1.045 108 Y N -1.039 119.213 120.300 -0.080 0.000 2.834 108 Y HA 0.050 4.608 4.550 0.013 0.000 0.507 108 Y C 1.721 177.610 175.900 -0.020 0.000 1.363 108 Y CA 0.580 58.651 58.100 -0.048 0.000 2.186 108 Y CB -0.695 37.752 38.460 -0.023 0.000 1.786 108 Y HN 0.510 nan 8.280 nan 0.000 0.696 109 G N -1.441 107.486 108.800 0.211 0.000 3.979 109 G HA2 0.289 4.257 3.960 0.014 0.000 0.287 109 G HA3 0.289 4.257 3.960 0.014 0.000 0.287 109 G C 0.232 175.164 174.900 0.054 0.000 1.011 109 G CA -0.049 45.114 45.100 0.106 0.000 0.818 109 G HN 0.351 nan 8.290 nan 0.000 0.470 110 L N -0.123 121.122 121.223 0.038 0.000 2.685 110 L HA 0.440 4.789 4.340 0.014 0.000 0.235 110 L C 2.121 178.940 176.870 -0.086 0.000 1.070 110 L CA 1.415 56.214 54.840 -0.068 0.000 0.888 110 L CB -0.151 41.813 42.059 -0.157 0.000 1.203 110 L HN 0.284 nan 8.230 nan 0.000 0.499 111 G N 0.254 109.043 108.800 -0.019 0.000 2.651 111 G HA2 -0.481 3.487 3.960 0.014 0.000 0.387 111 G HA3 -0.481 3.487 3.960 0.014 0.000 0.387 111 G C 1.323 176.193 174.900 -0.050 0.000 1.291 111 G CA 1.581 46.679 45.100 -0.003 0.000 0.958 111 G HN 0.418 nan 8.290 nan 0.000 0.549 112 V N 0.745 120.622 119.914 -0.062 0.000 2.828 112 V HA -0.131 3.998 4.120 0.014 0.000 0.260 112 V C 2.745 178.789 176.094 -0.084 0.000 1.101 112 V CA 3.232 65.493 62.300 -0.066 0.000 1.123 112 V CB -0.551 31.203 31.823 -0.116 0.000 0.704 112 V HN 0.647 nan 8.190 nan 0.000 0.493 113 K N 0.989 121.311 120.400 -0.129 0.000 2.057 113 K HA 0.065 4.394 4.320 0.014 0.000 0.206 113 K C 2.319 178.826 176.600 -0.156 0.000 1.050 113 K CA 1.531 57.740 56.287 -0.130 0.000 0.935 113 K CB -0.810 31.602 32.500 -0.147 0.000 0.715 113 K HN 0.557 nan 8.250 nan 0.000 0.439 114 A N 1.250 123.925 122.820 -0.242 0.000 1.908 114 A HA -0.154 4.175 4.320 0.014 0.000 0.218 114 A C 2.384 179.750 177.584 -0.363 0.000 1.181 114 A CA 2.006 53.767 52.037 -0.461 0.000 0.627 114 A CB -1.031 17.594 19.000 -0.626 0.000 0.818 114 A HN 0.302 nan 8.150 nan 0.000 0.445 115 A N -0.379 122.373 122.820 -0.114 0.000 1.892 115 A HA -0.105 4.223 4.320 0.014 0.000 0.218 115 A C 2.200 179.809 177.584 0.041 0.000 1.188 115 A CA 2.178 54.234 52.037 0.032 0.000 0.631 115 A CB -1.115 17.963 19.000 0.130 0.000 0.822 115 A HN 0.589 nan 8.150 nan 0.000 0.447 116 V N -0.256 119.681 119.914 0.038 0.000 2.626 116 V HA -0.196 3.932 4.120 0.014 0.000 0.252 116 V C 2.439 178.541 176.094 0.014 0.000 1.067 116 V CA 1.701 64.037 62.300 0.059 0.000 1.081 116 V CB -0.900 30.984 31.823 0.102 0.000 0.686 116 V HN 0.610 nan 8.190 nan 0.000 0.468 117 L N -0.798 120.398 121.223 -0.044 0.000 2.072 117 L HA -0.155 4.193 4.340 0.014 0.000 0.205 117 L C 2.448 179.315 176.870 -0.005 0.000 1.079 117 L CA 1.695 56.504 54.840 -0.051 0.000 0.752 117 L CB -0.393 41.596 42.059 -0.117 0.000 0.906 117 L HN 0.375 nan 8.230 nan 0.000 0.436 118 Y N -0.618 119.582 120.300 -0.166 0.000 2.421 118 Y HA -0.212 4.346 4.550 0.013 0.000 0.292 118 Y C 2.728 178.642 175.900 0.023 0.000 1.136 118 Y CA 1.509 59.553 58.100 -0.094 0.000 1.255 118 Y CB -0.125 38.151 38.460 -0.307 0.000 0.991 118 Y HN 0.306 nan 8.280 nan 0.000 0.552 119 S N -0.668 115.060 115.700 0.048 0.000 2.436 119 S HA -0.127 4.351 4.470 0.014 0.000 0.228 119 S C 1.555 176.136 174.600 -0.032 0.000 1.014 119 S CA 1.029 59.244 58.200 0.025 0.000 0.950 119 S CB -0.121 63.123 63.200 0.074 0.000 0.784 119 S HN 0.546 nan 8.310 nan 0.000 0.504 120 Q N -0.031 119.740 119.800 -0.047 0.000 2.320 120 Q HA 0.394 4.742 4.340 0.014 0.000 0.201 120 Q C 1.382 177.313 176.000 -0.114 0.000 0.910 120 Q CA 0.211 55.977 55.803 -0.060 0.000 0.946 120 Q CB 0.178 28.892 28.738 -0.040 0.000 1.062 120 Q HN 0.537 nan 8.270 nan 0.000 0.503 121 M N -2.136 117.355 119.600 -0.182 0.000 2.567 121 M HA 0.094 4.583 4.480 0.014 0.000 0.261 121 M C 0.513 176.489 176.300 -0.539 0.000 1.180 121 M CA 0.929 56.025 55.300 -0.341 0.000 1.143 121 M CB 0.431 32.805 32.600 -0.376 0.000 1.319 121 M HN 0.266 nan 8.290 nan 0.000 0.490 122 H N -1.483 117.464 119.070 -0.206 0.000 3.440 122 H HA 0.170 4.736 4.556 0.016 0.000 0.259 122 H C -0.261 175.005 175.328 -0.104 0.000 1.120 122 H CA -0.275 55.675 56.048 -0.165 0.000 1.191 122 H CB 0.737 30.362 29.762 -0.228 0.000 1.537 122 H HN 0.214 nan 8.280 nan 0.000 0.547 123 Q N -0.417 119.382 119.800 -0.002 0.000 2.495 123 Q HA 0.371 4.719 4.340 0.014 0.000 0.287 123 Q C -1.380 174.609 176.000 -0.017 0.000 1.078 123 Q CA -0.893 54.909 55.803 -0.002 0.000 0.793 123 Q CB 1.645 30.390 28.738 0.013 0.000 1.459 123 Q HN -0.140 nan 8.270 nan 0.000 0.422 124 D N 0.635 121.027 120.400 -0.013 0.000 2.894 124 D HA 0.276 4.924 4.640 0.014 0.000 0.273 124 D C -0.844 175.450 176.300 -0.010 0.000 1.328 124 D CA -0.102 53.889 54.000 -0.016 0.000 0.845 124 D CB 0.418 41.208 40.800 -0.017 0.000 1.072 124 D HN 0.375 nan 8.370 nan 0.000 0.484 125 K N 1.176 121.573 120.400 -0.005 0.000 2.318 125 K HA 0.469 4.798 4.320 0.014 0.000 0.249 125 K C -2.537 174.064 176.600 0.001 0.000 0.942 125 K CA -1.664 54.622 56.287 -0.002 0.000 0.808 125 K CB 2.762 35.263 32.500 0.000 0.000 1.189 125 K HN -0.106 nan 8.250 nan 0.000 0.428 126 P HA 0.253 nan 4.420 nan 0.000 0.289 126 P C -0.467 176.832 177.300 -0.002 0.000 1.299 126 P CA -0.407 62.692 63.100 -0.002 0.000 0.766 126 P CB 0.569 32.267 31.700 -0.003 0.000 1.226 127 I N 0.125 120.685 120.570 -0.016 0.000 2.460 127 I HA 0.247 4.425 4.170 0.014 0.000 0.277 127 I C 0.717 176.797 176.117 -0.062 0.000 1.057 127 I CA -0.819 60.461 61.300 -0.033 0.000 1.179 127 I CB -0.258 37.711 38.000 -0.053 0.000 1.329 127 I HN 0.459 nan 8.210 nan 0.000 0.478 128 E N 6.701 126.884 120.200 -0.029 0.000 2.351 128 E HA 0.328 4.686 4.350 0.014 0.000 0.266 128 E C -1.023 175.555 176.600 -0.037 0.000 1.031 128 E CA 0.083 56.473 56.400 -0.017 0.000 0.911 128 E CB 0.804 30.507 29.700 0.005 0.000 0.986 128 E HN 0.485 nan 8.360 nan 0.000 0.446 129 I N 3.872 124.423 120.570 -0.032 0.000 2.730 129 I HA 0.336 4.515 4.170 0.014 0.000 0.298 129 I C -0.588 175.582 176.117 0.089 0.000 1.089 129 I CA -0.688 60.578 61.300 -0.056 0.000 1.041 129 I CB 2.198 40.016 38.000 -0.303 0.000 1.235 129 I HN 0.516 nan 8.210 nan 0.000 0.423 130 E N 2.555 122.819 120.200 0.107 0.000 2.308 130 E HA 0.535 4.894 4.350 0.014 0.000 0.275 130 E C -1.298 175.412 176.600 0.182 0.000 0.890 130 E CA -0.686 55.825 56.400 0.185 0.000 0.754 130 E CB 2.979 32.776 29.700 0.162 0.000 1.207 130 E HN 0.473 nan 8.360 nan 0.000 0.426 131 T N 0.283 114.971 114.554 0.223 0.000 2.864 131 T HA 0.581 4.939 4.350 0.014 0.000 0.299 131 T C -1.671 173.106 174.700 0.128 0.000 1.166 131 T CA -0.584 61.614 62.100 0.163 0.000 1.007 131 T CB 1.763 70.718 68.868 0.145 0.000 1.219 131 T HN 0.286 nan 8.240 nan 0.000 0.506 132 S N 3.518 119.222 115.700 0.006 0.000 2.382 132 S HA 0.523 5.002 4.470 0.014 0.000 0.228 132 S C -2.990 171.550 174.600 -0.100 0.000 0.996 132 S CA -0.828 57.318 58.200 -0.090 0.000 1.094 132 S CB 0.910 63.997 63.200 -0.189 0.000 1.209 132 S HN 0.479 nan 8.310 nan 0.000 0.420 133 P HA 0.034 nan 4.420 nan 0.000 0.272 133 P C -0.519 176.751 177.300 -0.050 0.000 1.243 133 P CA -0.371 62.714 63.100 -0.025 0.000 0.803 133 P CB 0.341 32.065 31.700 0.039 0.000 0.974 134 V N 1.886 121.732 119.914 -0.114 0.000 2.529 134 V HA 0.017 4.145 4.120 0.014 0.000 0.292 134 V C 1.221 177.309 176.094 -0.009 0.000 1.028 134 V CA 0.308 62.521 62.300 -0.146 0.000 1.074 134 V CB -0.893 30.783 31.823 -0.245 0.000 0.958 134 V HN 0.808 nan 8.190 nan 0.000 0.481 135 N N 2.059 120.810 118.700 0.084 0.000 2.783 135 N HA -0.166 4.582 4.740 0.014 0.000 0.247 135 N C 0.130 175.664 175.510 0.040 0.000 1.089 135 N CA 0.846 53.933 53.050 0.061 0.000 0.690 135 N CB -0.269 38.238 38.487 0.035 0.000 0.991 135 N HN 0.858 nan 8.380 nan 0.000 0.552 136 S N -0.242 115.476 115.700 0.030 0.000 2.616 136 S HA 0.349 4.828 4.470 0.014 0.000 0.277 136 S C 1.237 175.834 174.600 -0.005 0.000 1.234 136 S CA -0.249 57.956 58.200 0.009 0.000 1.028 136 S CB 2.124 65.303 63.200 -0.036 0.000 0.988 136 S HN 0.405 nan 8.310 nan 0.000 0.522 137 K N 2.246 122.644 120.400 -0.002 0.000 1.975 137 K HA 0.093 4.422 4.320 0.014 0.000 0.210 137 K C 0.580 177.143 176.600 -0.060 0.000 1.041 137 K CA 1.081 57.365 56.287 -0.004 0.000 0.942 137 K CB 0.039 32.566 32.500 0.045 0.000 0.729 137 K HN 0.657 nan 8.250 nan 0.000 0.439 138 R N -0.539 119.852 120.500 -0.182 0.000 2.950 138 R HA 0.464 4.812 4.340 0.014 0.000 0.253 138 R C -0.674 175.358 176.300 -0.446 0.000 1.168 138 R CA -0.935 55.025 56.100 -0.234 0.000 1.014 138 R CB 1.073 31.280 30.300 -0.156 0.000 1.228 138 R HN 0.013 nan 8.270 nan 0.000 0.487 139 I N 2.305 122.708 120.570 -0.279 0.000 2.307 139 I HA 0.240 4.418 4.170 0.014 0.000 0.289 139 I C -0.914 175.096 176.117 -0.178 0.000 1.021 139 I CA -0.616 60.563 61.300 -0.201 0.000 1.224 139 I CB 0.495 38.510 38.000 0.025 0.000 1.376 139 I HN 0.317 nan 8.210 nan 0.000 0.470 140 Y N 4.291 124.664 120.300 0.122 0.000 2.365 140 Y HA 0.331 4.889 4.550 0.014 0.000 0.340 140 Y C 1.036 177.027 175.900 0.151 0.000 1.016 140 Y CA -1.125 57.035 58.100 0.099 0.000 1.196 140 Y CB 0.520 39.091 38.460 0.186 0.000 1.167 140 Y HN 0.484 nan 8.280 nan 0.000 0.509 141 T N 0.868 115.492 114.554 0.117 0.000 2.859 141 T HA 0.805 5.164 4.350 0.014 0.000 0.281 141 T C -0.706 173.936 174.700 -0.097 0.000 1.005 141 T CA -0.721 61.447 62.100 0.113 0.000 1.025 141 T CB 1.089 69.983 68.868 0.044 0.000 0.977 141 T HN 0.353 nan 8.240 nan 0.000 0.458 142 F N 0.111 120.064 119.950 0.005 0.000 2.664 142 F HA 0.724 5.259 4.527 0.014 0.000 0.329 142 F C 0.365 176.133 175.800 -0.053 0.000 1.090 142 F CA -1.340 56.643 58.000 -0.029 0.000 0.978 142 F CB 2.405 41.367 39.000 -0.063 0.000 1.378 142 F HN 0.395 nan 8.300 nan 0.000 0.495 143 K N 2.105 122.590 120.400 0.141 0.000 2.739 143 K HA 0.373 4.702 4.320 0.014 0.000 0.288 143 K C -2.029 174.592 176.600 0.034 0.000 1.142 143 K CA -0.399 55.916 56.287 0.048 0.000 1.060 143 K CB 1.502 34.015 32.500 0.021 0.000 1.338 143 K HN 0.270 nan 8.250 nan 0.000 0.514 144 L N 2.220 123.443 121.223 -0.001 0.000 2.331 144 L HA 0.541 4.889 4.340 0.014 0.000 0.275 144 L C 0.033 176.899 176.870 -0.006 0.000 1.022 144 L CA -0.207 54.633 54.840 -0.001 0.000 0.812 144 L CB 1.348 43.387 42.059 -0.034 0.000 1.257 144 L HN 0.337 nan 8.230 nan 0.000 0.435 145 K N 1.836 122.240 120.400 0.007 0.000 2.378 145 K HA 0.666 4.995 4.320 0.014 0.000 0.244 145 K C -1.455 175.151 176.600 0.010 0.000 1.039 145 K CA -0.939 55.351 56.287 0.005 0.000 0.863 145 K CB 2.855 35.355 32.500 0.000 0.000 1.326 145 K HN 0.475 nan 8.250 nan 0.000 0.460 146 I N 0.171 120.744 120.570 0.004 0.000 2.828 146 I HA 0.263 4.441 4.170 0.014 0.000 0.302 146 I C -1.481 174.634 176.117 -0.003 0.000 1.101 146 I CA -0.629 60.673 61.300 0.004 0.000 1.031 146 I CB 2.159 40.161 38.000 0.004 0.000 1.231 146 I HN 0.503 nan 8.210 nan 0.000 0.427 147 D N 6.436 126.835 120.400 -0.003 0.000 2.329 147 D HA 0.304 4.953 4.640 0.014 0.000 0.232 147 D C 0.995 177.289 176.300 -0.009 0.000 1.088 147 D CA -0.356 53.640 54.000 -0.006 0.000 0.835 147 D CB 1.180 41.979 40.800 -0.002 0.000 1.078 147 D HN 0.515 nan 8.370 nan 0.000 0.495 148 I N 0.864 121.427 120.570 -0.012 0.000 2.584 148 I HA -0.008 4.171 4.170 0.014 0.000 0.255 148 I C 1.399 177.513 176.117 -0.005 0.000 1.145 148 I CA 0.132 61.425 61.300 -0.012 0.000 1.462 148 I CB -0.165 37.825 38.000 -0.016 0.000 1.102 148 I HN 0.180 nan 8.210 nan 0.000 0.433 149 N N 1.845 120.543 118.700 -0.003 0.000 2.142 149 N HA -0.086 4.663 4.740 0.014 0.000 0.186 149 N C 0.932 176.448 175.510 0.010 0.000 1.023 149 N CA 1.047 54.100 53.050 0.004 0.000 0.852 149 N CB 0.054 38.542 38.487 0.002 0.000 0.998 149 N HN 0.422 nan 8.380 nan 0.000 0.424 150 K N 0.734 121.137 120.400 0.006 0.000 2.537 150 K HA 0.114 4.442 4.320 0.014 0.000 0.206 150 K C -0.606 175.995 176.600 0.003 0.000 1.041 150 K CA -0.310 55.983 56.287 0.010 0.000 1.090 150 K CB 0.434 32.940 32.500 0.011 0.000 0.833 150 K HN 0.010 nan 8.250 nan 0.000 0.493 151 N N 3.857 122.551 118.700 -0.009 0.000 2.584 151 N HA -0.222 4.527 4.740 0.014 0.000 0.291 151 N C -1.643 173.854 175.510 -0.022 0.000 1.203 151 N CA 1.176 54.208 53.050 -0.029 0.000 0.735 151 N CB -0.607 37.844 38.487 -0.060 0.000 0.936 151 N HN 0.564 nan 8.380 nan 0.000 0.549 152 E N 0.405 120.597 120.200 -0.014 0.000 2.597 152 E HA 0.289 4.648 4.350 0.014 0.000 0.310 152 E C -3.255 173.347 176.600 0.004 0.000 0.970 152 E CA -1.549 54.848 56.400 -0.004 0.000 0.819 152 E CB 1.431 31.132 29.700 0.002 0.000 1.267 152 E HN 0.140 nan 8.360 nan 0.000 0.411 153 P HA 0.295 nan 4.420 nan 0.000 0.280 153 P C -0.256 177.059 177.300 0.025 0.000 1.244 153 P CA -0.250 62.864 63.100 0.022 0.000 0.784 153 P CB 1.007 32.730 31.700 0.037 0.000 0.913 154 I N 4.356 124.940 120.570 0.022 0.000 2.321 154 I HA 0.211 4.390 4.170 0.014 0.000 0.291 154 I C 0.646 176.782 176.117 0.031 0.000 0.998 154 I CA -1.005 60.308 61.300 0.022 0.000 1.227 154 I CB 1.021 39.029 38.000 0.012 0.000 1.368 154 I HN 0.117 nan 8.210 nan 0.000 0.466 155 I N 7.895 128.489 120.570 0.040 0.000 2.436 155 I HA 0.021 4.200 4.170 0.014 0.000 0.289 155 I C 1.155 177.288 176.117 0.026 0.000 1.083 155 I CA 0.297 61.629 61.300 0.052 0.000 1.372 155 I CB 0.978 39.015 38.000 0.062 0.000 1.408 155 I HN 0.407 nan 8.210 nan 0.000 0.516 156 V N 5.224 125.152 119.914 0.023 0.000 2.599 156 V HA 0.047 4.176 4.120 0.014 0.000 0.245 156 V C 0.835 176.927 176.094 -0.004 0.000 1.046 156 V CA 1.000 63.304 62.300 0.007 0.000 1.065 156 V CB -0.229 31.597 31.823 0.005 0.000 0.703 156 V HN 0.799 nan 8.190 nan 0.000 0.464 157 E N -0.356 119.841 120.200 -0.005 0.000 2.321 157 E HA 0.521 4.879 4.350 0.014 0.000 0.278 157 E C -0.848 175.695 176.600 -0.095 0.000 0.902 157 E CA -0.660 55.717 56.400 -0.039 0.000 0.758 157 E CB 1.981 31.662 29.700 -0.032 0.000 1.213 157 E HN 0.167 nan 8.360 nan 0.000 0.426 158 R N 2.964 123.367 120.500 -0.161 0.000 2.515 158 R HA 0.699 5.047 4.340 0.014 0.000 0.291 158 R C -1.341 174.807 176.300 -0.254 0.000 1.046 158 R CA -0.370 55.523 56.100 -0.345 0.000 0.914 158 R CB 1.483 31.571 30.300 -0.353 0.000 1.191 158 R HN 0.622 nan 8.270 nan 0.000 0.435 159 G N 0.741 109.381 108.800 -0.266 0.000 2.645 159 G HA2 0.527 4.495 3.960 0.014 0.000 0.292 159 G HA3 0.527 4.495 3.960 0.014 0.000 0.292 159 G C -1.649 173.219 174.900 -0.055 0.000 1.415 159 G CA -0.508 44.517 45.100 -0.126 0.000 0.785 159 G HN 0.618 nan 8.290 nan 0.000 0.483 160 S N -1.424 114.283 115.700 0.011 0.000 2.533 160 S HA 0.799 5.278 4.470 0.014 0.000 0.271 160 S C -0.330 174.281 174.600 0.020 0.000 1.143 160 S CA -0.111 58.127 58.200 0.063 0.000 0.891 160 S CB 1.314 64.639 63.200 0.208 0.000 1.105 160 S HN 1.887 nan 8.310 nan 0.000 0.468 161 V N -0.484 119.428 119.914 -0.004 0.000 3.221 161 V HA 0.705 4.833 4.120 0.014 0.000 0.305 161 V C -0.201 175.879 176.094 -0.024 0.000 1.263 161 V CA -1.220 61.072 62.300 -0.012 0.000 1.048 161 V CB 0.531 32.345 31.823 -0.016 0.000 1.203 161 V HN 0.969 nan 8.190 nan 0.000 0.476 162 E N 1.265 121.453 120.200 -0.020 0.000 2.301 162 E HA 0.327 4.685 4.350 0.014 0.000 0.275 162 E C -0.971 175.618 176.600 -0.017 0.000 1.030 162 E CA -0.462 55.927 56.400 -0.019 0.000 0.852 162 E CB 0.954 30.647 29.700 -0.013 0.000 1.060 162 E HN 0.640 nan 8.360 nan 0.000 0.401 163 N N 1.665 120.362 118.700 -0.005 0.000 2.414 163 N HA 0.039 4.788 4.740 0.014 0.000 0.256 163 N C -1.126 174.396 175.510 0.020 0.000 1.029 163 N CA -0.276 52.793 53.050 0.031 0.000 0.948 163 N CB 0.868 39.388 38.487 0.056 0.000 1.102 163 N HN 0.363 nan 8.380 nan 0.000 0.496 164 T N 1.905 116.458 114.554 -0.003 0.000 2.775 164 T HA 0.107 4.465 4.350 0.014 0.000 0.281 164 T C 0.783 175.492 174.700 0.016 0.000 0.908 164 T CA -0.683 61.408 62.100 -0.015 0.000 1.123 164 T CB -0.096 68.739 68.868 -0.057 0.000 0.879 164 T HN 0.469 nan 8.240 nan 0.000 0.547 165 R N 2.521 123.033 120.500 0.021 0.000 2.375 165 R HA -0.145 4.204 4.340 0.014 0.000 0.287 165 R C 1.578 177.902 176.300 0.039 0.000 0.964 165 R CA 1.814 57.931 56.100 0.030 0.000 1.057 165 R CB -0.705 29.604 30.300 0.015 0.000 0.815 165 R HN 1.379 nan 8.270 nan 0.000 0.432 166 G N 2.412 111.226 108.800 0.022 0.000 2.269 166 G HA2 -0.321 3.647 3.960 0.014 0.000 0.277 166 G HA3 -0.321 3.647 3.960 0.014 0.000 0.277 166 G C -0.167 174.664 174.900 -0.114 0.000 1.008 166 G CA 0.645 45.729 45.100 -0.026 0.000 0.774 166 G HN 0.572 nan 8.290 nan 0.000 0.511 167 F N 2.119 121.949 119.950 -0.200 0.000 2.404 167 F HA 0.691 5.226 4.527 0.014 0.000 0.339 167 F C 0.211 175.879 175.800 -0.221 0.000 1.105 167 F CA -1.535 56.315 58.000 -0.250 0.000 1.087 167 F CB 0.997 39.922 39.000 -0.124 0.000 1.143 167 F HN 0.394 nan 8.300 nan 0.000 0.491 168 H N 2.484 120.964 119.070 -0.984 0.000 3.026 168 H HA 0.830 5.394 4.556 0.014 0.000 0.352 168 H C -0.550 174.230 175.328 -0.913 0.000 1.090 168 H CA -1.178 54.277 56.048 -0.988 0.000 1.268 168 H CB 1.135 30.660 29.762 -0.395 0.000 1.816 168 H HN 0.870 nan 8.280 nan 0.000 0.518 169 G N 0.144 108.576 108.800 -0.613 0.000 2.488 169 G HA2 0.540 4.509 3.960 0.014 0.000 0.301 169 G HA3 0.540 4.509 3.960 0.014 0.000 0.301 169 G C -1.596 173.307 174.900 0.006 0.000 1.339 169 G CA -0.754 44.262 45.100 -0.139 0.000 0.803 169 G HN 0.830 nan 8.290 nan 0.000 0.482 170 T N -0.364 114.252 114.554 0.103 0.000 3.066 170 T HA 0.556 4.914 4.350 0.014 0.000 0.318 170 T C -0.558 174.229 174.700 0.144 0.000 0.979 170 T CA -0.411 61.761 62.100 0.119 0.000 1.025 170 T CB 1.294 70.222 68.868 0.100 0.000 1.002 170 T HN 0.853 nan 8.240 nan 0.000 0.453 171 S N 2.896 118.685 115.700 0.148 0.000 2.422 171 S HA 0.628 5.107 4.470 0.014 0.000 0.308 171 S C -0.218 174.440 174.600 0.098 0.000 1.097 171 S CA -0.461 57.815 58.200 0.127 0.000 1.099 171 S CB 0.235 63.508 63.200 0.121 0.000 0.976 171 S HN 0.539 nan 8.310 nan 0.000 0.471 172 V N 4.229 124.206 119.914 0.104 0.000 2.459 172 V HA 0.837 4.966 4.120 0.014 0.000 0.295 172 V C 0.085 176.225 176.094 0.077 0.000 1.029 172 V CA -0.644 61.710 62.300 0.091 0.000 0.874 172 V CB 1.393 33.315 31.823 0.165 0.000 0.985 172 V HN 1.023 nan 8.190 nan 0.000 0.438 173 A N 6.688 129.536 122.820 0.047 0.000 2.375 173 A HA 0.868 5.197 4.320 0.014 0.000 0.291 173 A C -0.929 176.685 177.584 0.049 0.000 1.160 173 A CA -0.357 51.710 52.037 0.050 0.000 0.747 173 A CB 0.607 19.628 19.000 0.035 0.000 1.170 173 A HN 0.731 nan 8.150 nan 0.000 0.458 174 I N 1.507 122.122 120.570 0.074 0.000 2.509 174 I HA 0.391 4.570 4.170 0.014 0.000 0.293 174 I C -0.105 176.072 176.117 0.100 0.000 1.020 174 I CA -0.553 60.798 61.300 0.086 0.000 1.088 174 I CB 2.538 40.606 38.000 0.114 0.000 1.267 174 I HN 0.506 nan 8.210 nan 0.000 0.430 175 S N 6.713 122.469 115.700 0.094 0.000 2.437 175 S HA 0.769 5.248 4.470 0.014 0.000 0.305 175 S C -0.363 174.322 174.600 0.141 0.000 1.109 175 S CA -0.574 57.690 58.200 0.106 0.000 1.099 175 S CB 1.169 64.407 63.200 0.064 0.000 1.004 175 S HN 0.515 nan 8.310 nan 0.000 0.475 176 I N -0.142 120.547 120.570 0.199 0.000 3.095 176 I HA 0.728 4.906 4.170 0.014 0.000 0.310 176 I C -3.091 173.195 176.117 0.281 0.000 1.196 176 I CA -3.148 58.305 61.300 0.256 0.000 0.985 176 I CB 2.533 40.771 38.000 0.397 0.000 1.250 176 I HN 0.276 nan 8.210 nan 0.000 0.446 177 P HA 0.534 nan 4.420 nan 0.000 0.296 177 P C -0.609 176.898 177.300 0.344 0.000 1.306 177 P CA 0.028 63.278 63.100 0.250 0.000 0.818 177 P CB 1.849 33.599 31.700 0.084 0.000 0.969 178 G N 1.281 110.340 108.800 0.433 0.000 2.846 178 G HA2 0.386 4.355 3.960 0.014 0.000 0.299 178 G HA3 0.386 4.355 3.960 0.014 0.000 0.299 178 G C -1.760 173.339 174.900 0.332 0.000 1.242 178 G CA -0.296 44.987 45.100 0.304 0.000 0.800 178 G HN 0.434 nan 8.290 nan 0.000 0.538 179 D N 0.062 120.566 120.400 0.174 0.000 2.346 179 D HA 0.103 4.751 4.640 0.014 0.000 0.255 179 D C 0.695 177.057 176.300 0.103 0.000 1.276 179 D CA -0.701 53.408 54.000 0.182 0.000 0.941 179 D CB 0.650 41.520 40.800 0.116 0.000 1.199 179 D HN 0.547 nan 8.370 nan 0.000 0.537 180 W N 4.371 125.597 121.300 -0.123 0.000 2.301 180 W HA -0.150 4.521 4.660 0.018 0.000 0.325 180 W C -1.348 175.158 176.519 -0.021 0.000 1.250 180 W CA 1.269 58.510 57.345 -0.173 0.000 1.261 180 W CB -0.908 28.483 29.460 -0.115 0.000 1.157 180 W HN 0.354 nan 8.180 nan 0.000 0.473 181 P HA -0.180 nan 4.420 nan 0.000 0.220 181 P C 1.403 178.550 177.300 -0.255 0.000 1.148 181 P CA 2.287 65.183 63.100 -0.340 0.000 0.803 181 P CB -0.440 31.208 31.700 -0.088 0.000 0.782 182 K N -0.437 119.878 120.400 -0.141 0.000 2.228 182 K HA 0.065 4.394 4.320 0.014 0.000 0.202 182 K C 1.450 177.973 176.600 -0.130 0.000 1.051 182 K CA 1.084 57.309 56.287 -0.103 0.000 0.960 182 K CB -0.121 32.355 32.500 -0.039 0.000 0.743 182 K HN 0.000 nan 8.250 nan 0.000 0.458 183 A N 0.457 123.179 122.820 -0.164 0.000 2.508 183 A HA 0.097 4.426 4.320 0.014 0.000 0.257 183 A C 1.473 178.919 177.584 -0.230 0.000 1.226 183 A CA -0.356 51.602 52.037 -0.132 0.000 0.947 183 A CB 0.015 18.999 19.000 -0.026 0.000 1.079 183 A HN 0.181 nan 8.150 nan 0.000 0.531 184 K N 1.312 121.409 120.400 -0.505 0.000 1.969 184 K HA -0.187 4.142 4.320 0.014 0.000 0.216 184 K C 2.048 178.511 176.600 -0.229 0.000 1.048 184 K CA 2.231 58.059 56.287 -0.763 0.000 0.948 184 K CB -0.334 31.501 32.500 -1.107 0.000 0.726 184 K HN 0.495 nan 8.250 nan 0.000 0.442 185 S N 0.076 115.691 115.700 -0.142 0.000 2.493 185 S HA -0.126 4.353 4.470 0.014 0.000 0.243 185 S C 1.905 176.496 174.600 -0.015 0.000 0.991 185 S CA 1.096 59.287 58.200 -0.015 0.000 0.957 185 S CB -0.132 63.028 63.200 -0.065 0.000 0.756 185 S HN 0.297 nan 8.310 nan 0.000 0.521 186 R N 0.526 120.984 120.500 -0.070 0.000 2.175 186 R HA 0.487 4.835 4.340 0.014 0.000 0.202 186 R C 2.055 178.366 176.300 0.018 0.000 1.018 186 R CA 0.633 56.676 56.100 -0.095 0.000 1.029 186 R CB -0.467 29.706 30.300 -0.211 0.000 0.959 186 R HN 0.470 nan 8.270 nan 0.000 0.480 187 I N -0.578 120.022 120.570 0.049 0.000 2.163 187 I HA -0.285 3.893 4.170 0.014 0.000 0.240 187 I C 1.331 177.458 176.117 0.016 0.000 1.081 187 I CA 1.217 62.567 61.300 0.084 0.000 1.353 187 I CB -0.238 37.788 38.000 0.043 0.000 1.054 187 I HN 0.162 nan 8.210 nan 0.000 0.407 188 Y N 1.217 121.494 120.300 -0.038 0.000 2.283 188 Y HA -0.306 4.250 4.550 0.010 0.000 0.285 188 Y C 2.443 178.320 175.900 -0.038 0.000 1.176 188 Y CA 1.494 59.551 58.100 -0.073 0.000 1.229 188 Y CB -0.413 38.043 38.460 -0.006 0.000 0.975 188 Y HN 0.192 nan 8.280 nan 0.000 0.537 189 E N -1.618 118.669 120.200 0.145 0.000 2.208 189 E HA -0.154 4.205 4.350 0.014 0.000 0.193 189 E C 1.773 178.424 176.600 0.084 0.000 0.988 189 E CA 0.589 57.040 56.400 0.084 0.000 0.828 189 E CB -0.499 29.223 29.700 0.037 0.000 0.763 189 E HN 0.514 nan 8.360 nan 0.000 0.478 190 Y N 1.559 121.846 120.300 -0.023 0.000 2.062 190 Y HA -0.248 4.309 4.550 0.012 0.000 0.272 190 Y C 1.945 177.739 175.900 -0.177 0.000 1.117 190 Y CA 1.912 59.978 58.100 -0.058 0.000 1.095 190 Y CB -0.608 37.827 38.460 -0.041 0.000 0.985 190 Y HN -0.035 nan 8.280 nan 0.000 0.479 191 I N 0.458 120.899 120.570 -0.215 0.000 2.094 191 I HA -0.460 3.719 4.170 0.014 0.000 0.236 191 I C 2.329 178.116 176.117 -0.550 0.000 1.016 191 I CA 2.493 63.471 61.300 -0.537 0.000 1.294 191 I CB -1.910 35.824 38.000 -0.443 0.000 1.006 191 I HN 0.290 nan 8.210 nan 0.000 0.397 192 K N 1.046 121.310 120.400 -0.228 0.000 2.015 192 K HA -0.224 4.104 4.320 0.014 0.000 0.220 192 K C 2.357 178.897 176.600 -0.100 0.000 1.055 192 K CA 2.410 58.653 56.287 -0.072 0.000 0.951 192 K CB -0.174 32.355 32.500 0.049 0.000 0.725 192 K HN 0.329 nan 8.250 nan 0.000 0.449 193 R N -0.479 119.959 120.500 -0.104 0.000 2.235 193 R HA -0.033 4.316 4.340 0.014 0.000 0.213 193 R C 2.126 178.395 176.300 -0.052 0.000 1.059 193 R CA 1.336 57.418 56.100 -0.030 0.000 0.997 193 R CB -0.089 30.205 30.300 -0.010 0.000 0.884 193 R HN 0.337 nan 8.270 nan 0.000 0.462 194 T N 0.299 114.677 114.554 -0.294 0.000 2.942 194 T HA -0.137 4.222 4.350 0.014 0.000 0.265 194 T C 1.317 175.864 174.700 -0.255 0.000 1.062 194 T CA 0.796 62.682 62.100 -0.357 0.000 1.139 194 T CB -0.282 68.166 68.868 -0.700 0.000 0.883 194 T HN 0.231 nan 8.240 nan 0.000 0.468 195 Y N 2.070 122.091 120.300 -0.465 0.000 2.224 195 Y HA -0.058 4.500 4.550 0.014 0.000 0.289 195 Y C 1.879 177.671 175.900 -0.181 0.000 1.146 195 Y CA 0.309 58.217 58.100 -0.321 0.000 1.182 195 Y CB -0.732 37.495 38.460 -0.388 0.000 0.983 195 Y HN 0.200 nan 8.280 nan 0.000 0.524 196 I N 0.231 120.659 120.570 -0.236 0.000 2.099 196 I HA -0.303 3.875 4.170 0.014 0.000 0.239 196 I C 1.870 177.819 176.117 -0.280 0.000 1.066 196 I CA 2.076 63.203 61.300 -0.288 0.000 1.324 196 I CB -0.638 37.299 38.000 -0.104 0.000 1.037 196 I HN 0.236 nan 8.210 nan 0.000 0.401 197 I N -2.036 118.365 120.570 -0.281 0.000 3.646 197 I HA 0.046 4.224 4.170 0.014 0.000 0.301 197 I C 0.470 176.437 176.117 -0.251 0.000 1.276 197 I CA 0.824 61.932 61.300 -0.321 0.000 1.254 197 I CB -0.793 36.846 38.000 -0.602 0.000 1.020 197 I HN -0.060 nan 8.210 nan 0.000 0.473 198 T N 3.053 117.431 114.554 -0.293 0.000 3.866 198 T HA 0.300 4.659 4.350 0.014 0.000 0.241 198 T C -2.027 172.370 174.700 -0.505 0.000 1.017 198 T CA -0.361 61.438 62.100 -0.502 0.000 1.300 198 T CB 0.803 69.451 68.868 -0.367 0.000 0.968 198 T HN 0.161 nan 8.240 nan 0.000 0.595 199 P HA -0.013 nan 4.420 nan 0.000 0.242 199 P C 0.693 177.956 177.300 -0.061 0.000 1.197 199 P CA 0.356 63.336 63.100 -0.200 0.000 0.765 199 P CB -0.384 31.205 31.700 -0.184 0.000 0.936 200 Y N -1.433 118.883 120.300 0.027 0.000 2.465 200 Y HA 0.626 5.186 4.550 0.016 0.000 0.311 200 Y C 0.606 176.507 175.900 0.001 0.000 1.204 200 Y CA -1.396 56.714 58.100 0.016 0.000 1.272 200 Y CB -0.813 37.649 38.460 0.004 0.000 1.083 200 Y HN -0.088 nan 8.280 nan 0.000 0.508 201 A N 0.850 123.613 122.820 -0.095 0.000 2.430 201 A HA 0.673 5.002 4.320 0.014 0.000 0.300 201 A C -1.046 176.402 177.584 -0.226 0.000 1.124 201 A CA -0.942 50.965 52.037 -0.216 0.000 0.766 201 A CB 1.601 20.319 19.000 -0.470 0.000 1.328 201 A HN 0.379 nan 8.150 nan 0.000 0.424 202 E N 0.974 120.932 120.200 -0.404 0.000 2.255 202 E HA 0.550 4.909 4.350 0.014 0.000 0.256 202 E C -1.993 174.383 176.600 -0.374 0.000 0.887 202 E CA -0.237 55.992 56.400 -0.285 0.000 0.782 202 E CB 0.770 30.424 29.700 -0.077 0.000 1.214 202 E HN 0.440 nan 8.360 nan 0.000 0.417 203 F N 4.176 124.069 119.950 -0.095 0.000 2.450 203 F HA 0.557 5.094 4.527 0.016 0.000 0.332 203 F C 0.153 176.087 175.800 0.223 0.000 1.093 203 F CA -0.750 57.258 58.000 0.015 0.000 1.003 203 F CB 1.466 40.338 39.000 -0.213 0.000 1.151 203 F HN 0.330 nan 8.300 nan 0.000 0.474 204 I N 3.334 124.177 120.570 0.454 0.000 2.533 204 I HA 0.351 4.530 4.170 0.014 0.000 0.290 204 I C -1.480 174.897 176.117 0.433 0.000 1.056 204 I CA -0.749 60.809 61.300 0.429 0.000 1.057 204 I CB 2.258 40.448 38.000 0.317 0.000 1.240 204 I HN 0.422 nan 8.210 nan 0.000 0.423 205 F N 6.690 126.795 119.950 0.257 0.000 2.539 205 F HA 0.535 5.066 4.527 0.006 0.000 0.318 205 F C -0.862 175.011 175.800 0.121 0.000 1.135 205 F CA -0.643 57.468 58.000 0.184 0.000 0.915 205 F CB 1.494 40.630 39.000 0.226 0.000 1.176 205 F HN 0.315 nan 8.300 nan 0.000 0.440 206 K N 5.871 125.866 120.400 -0.676 0.000 2.572 206 K HA 0.260 4.589 4.320 0.014 0.000 0.244 206 K C -1.127 174.960 176.600 -0.856 0.000 0.965 206 K CA -0.710 55.233 56.287 -0.574 0.000 0.943 206 K CB 0.532 32.882 32.500 -0.251 0.000 1.154 206 K HN 0.800 nan 8.250 nan 0.000 0.447 207 D N 3.489 123.347 120.400 -0.903 0.000 2.371 207 D HA 0.108 4.756 4.640 0.014 0.000 0.242 207 D C -1.770 174.219 176.300 -0.519 0.000 1.218 207 D CA -1.786 51.742 54.000 -0.786 0.000 0.945 207 D CB 0.567 41.128 40.800 -0.398 0.000 1.137 207 D HN 0.189 nan 8.370 nan 0.000 0.464 208 P HA -0.092 nan 4.420 nan 0.000 0.225 208 P C 0.733 177.914 177.300 -0.199 0.000 1.148 208 P CA 1.137 64.003 63.100 -0.391 0.000 0.779 208 P CB 0.139 31.567 31.700 -0.454 0.000 0.780 209 E N -1.376 118.742 120.200 -0.137 0.000 2.076 209 E HA 0.093 4.451 4.350 0.014 0.000 0.190 209 E C 1.254 177.849 176.600 -0.008 0.000 0.979 209 E CA 0.980 57.389 56.400 0.014 0.000 0.807 209 E CB -0.268 29.523 29.700 0.152 0.000 0.761 209 E HN 0.222 nan 8.360 nan 0.000 0.454 210 G N 1.185 109.961 108.800 -0.039 0.000 2.161 210 G HA2 -0.151 3.817 3.960 0.014 0.000 0.140 210 G HA3 -0.151 3.817 3.960 0.014 0.000 0.140 210 G C -0.570 174.326 174.900 -0.007 0.000 1.040 210 G CA -0.599 44.480 45.100 -0.036 0.000 0.735 210 G HN 0.058 nan 8.290 nan 0.000 0.496 211 N N 0.427 119.137 118.700 0.018 0.000 2.414 211 N HA 0.531 5.279 4.740 0.014 0.000 0.256 211 N C 0.148 175.685 175.510 0.045 0.000 1.029 211 N CA -0.071 53.025 53.050 0.077 0.000 0.948 211 N CB 1.681 40.293 38.487 0.208 0.000 1.102 211 N HN 0.086 nan 8.380 nan 0.000 0.496 212 V N 2.220 122.162 119.914 0.046 0.000 2.539 212 V HA 0.505 4.633 4.120 0.014 0.000 0.292 212 V C -0.002 176.156 176.094 0.106 0.000 1.045 212 V CA -0.208 62.120 62.300 0.047 0.000 0.945 212 V CB 1.673 33.509 31.823 0.021 0.000 0.993 212 V HN 0.665 nan 8.190 nan 0.000 0.464 213 T N 4.164 118.810 114.554 0.154 0.000 2.921 213 T HA 0.481 4.840 4.350 0.014 0.000 0.297 213 T C -1.430 173.263 174.700 -0.012 0.000 1.013 213 T CA -0.412 61.713 62.100 0.041 0.000 0.990 213 T CB 1.256 70.188 68.868 0.106 0.000 1.023 213 T HN 0.554 nan 8.240 nan 0.000 0.447 214 Y N 3.172 123.287 120.300 -0.308 0.000 2.326 214 Y HA 0.578 5.136 4.550 0.012 0.000 0.329 214 Y C -1.812 173.905 175.900 -0.305 0.000 0.973 214 Y CA -1.443 56.556 58.100 -0.168 0.000 1.162 214 Y CB 1.024 39.454 38.460 -0.049 0.000 1.147 214 Y HN 0.713 nan 8.280 nan 0.000 0.456 215 Y N 7.774 127.693 120.300 -0.634 0.000 2.334 215 Y HA 0.565 5.123 4.550 0.014 0.000 0.336 215 Y C -2.550 172.797 175.900 -0.921 0.000 0.960 215 Y CA -2.774 54.822 58.100 -0.839 0.000 1.164 215 Y CB 1.201 38.862 38.460 -1.331 0.000 1.155 215 Y HN 0.444 nan 8.280 nan 0.000 0.478 216 P HA 0.243 nan 4.420 nan 0.000 0.290 216 P C -0.749 176.578 177.300 0.044 0.000 1.275 216 P CA -0.904 62.001 63.100 -0.325 0.000 0.841 216 P CB 1.616 33.286 31.700 -0.050 0.000 1.042 217 R N 2.349 122.882 120.500 0.055 0.000 2.484 217 R HA 0.123 4.471 4.340 0.014 0.000 0.293 217 R C 0.700 177.064 176.300 0.106 0.000 1.023 217 R CA 0.127 56.288 56.100 0.101 0.000 1.037 217 R CB -0.244 30.102 30.300 0.077 0.000 0.951 217 R HN 0.523 nan 8.270 nan 0.000 0.418 218 L N 2.916 124.198 121.223 0.098 0.000 2.640 218 L HA 0.175 4.523 4.340 0.014 0.000 0.230 218 L C 0.950 177.852 176.870 0.053 0.000 1.123 218 L CA 0.093 54.973 54.840 0.067 0.000 0.900 218 L CB 0.587 42.664 42.059 0.030 0.000 1.146 218 L HN 0.739 nan 8.230 nan 0.000 0.484 219 T N -0.583 114.012 114.554 0.068 0.000 2.651 219 T HA 0.241 4.600 4.350 0.014 0.000 0.279 219 T C -1.244 173.506 174.700 0.084 0.000 1.447 219 T CA 0.024 62.163 62.100 0.065 0.000 1.056 219 T CB 0.785 69.687 68.868 0.056 0.000 1.904 219 T HN 0.237 nan 8.240 nan 0.000 0.437 220 N N -0.173 118.573 118.700 0.077 0.000 2.278 220 N HA 0.108 4.857 4.740 0.014 0.000 0.239 220 N C -0.787 174.737 175.510 0.024 0.000 1.411 220 N CA -0.503 52.591 53.050 0.073 0.000 0.908 220 N CB -0.032 38.487 38.487 0.054 0.000 1.307 220 N HN 0.368 nan 8.380 nan 0.000 0.522 221 K N 2.373 122.788 120.400 0.024 0.000 2.121 221 K HA 0.190 4.518 4.320 0.014 0.000 0.235 221 K C -0.400 176.139 176.600 -0.101 0.000 1.200 221 K CA -0.291 55.982 56.287 -0.022 0.000 1.115 221 K CB -0.507 31.990 32.500 -0.004 0.000 1.474 221 K HN 0.430 nan 8.250 nan 0.000 0.295 222 I N 4.168 124.612 120.570 -0.211 0.000 2.556 222 I HA 0.103 4.282 4.170 0.014 0.000 0.284 222 I C -1.684 174.242 176.117 -0.319 0.000 1.114 222 I CA -1.908 59.094 61.300 -0.497 0.000 1.418 222 I CB -0.104 37.617 38.000 -0.466 0.000 1.394 222 I HN 0.305 nan 8.210 nan 0.000 0.552 223 P HA 0.121 nan 4.420 nan 0.000 0.274 223 P C -0.615 176.605 177.300 -0.134 0.000 1.260 223 P CA -0.749 62.254 63.100 -0.162 0.000 0.793 223 P CB 0.471 32.108 31.700 -0.104 0.000 1.048 224 K N 1.345 121.694 120.400 -0.086 0.000 2.401 224 K HA 0.175 4.504 4.320 0.014 0.000 0.278 224 K C -1.967 174.589 176.600 -0.072 0.000 1.018 224 K CA -1.250 54.992 56.287 -0.074 0.000 0.981 224 K CB -0.261 32.206 32.500 -0.055 0.000 0.933 224 K HN 0.338 nan 8.250 nan 0.000 0.477 225 P HA 0.263 nan 4.420 nan 0.000 0.278 225 P C -2.747 174.516 177.300 -0.062 0.000 1.266 225 P CA -1.584 61.469 63.100 -0.078 0.000 0.807 225 P CB 0.365 31.999 31.700 -0.110 0.000 1.094 226 P HA 0.290 nan 4.420 nan 0.000 0.281 226 P C -0.871 176.395 177.300 -0.056 0.000 1.249 226 P CA -0.192 62.883 63.100 -0.043 0.000 0.810 226 P CB 0.716 32.401 31.700 -0.025 0.000 1.008 227 Q N 0.694 120.467 119.800 -0.045 0.000 2.333 227 Q HA 0.254 4.602 4.340 0.014 0.000 0.267 227 Q C -0.400 175.573 176.000 -0.044 0.000 1.012 227 Q CA -0.580 55.196 55.803 -0.046 0.000 0.824 227 Q CB 1.299 30.014 28.738 -0.038 0.000 1.290 227 Q HN 0.381 nan 8.270 nan 0.000 0.449 228 E N 1.376 121.547 120.200 -0.047 0.000 2.404 228 E HA 0.385 4.743 4.350 0.014 0.000 0.261 228 E C -1.359 175.209 176.600 -0.052 0.000 1.074 228 E CA -0.233 56.136 56.400 -0.052 0.000 0.917 228 E CB 0.916 30.587 29.700 -0.049 0.000 0.965 228 E HN 0.423 nan 8.360 nan 0.000 0.433 229 V N 3.414 123.289 119.914 -0.066 0.000 3.048 229 V HA 0.211 4.340 4.120 0.014 0.000 0.303 229 V C -1.276 174.775 176.094 -0.072 0.000 1.214 229 V CA -0.941 61.325 62.300 -0.057 0.000 0.984 229 V CB 2.172 33.970 31.823 -0.042 0.000 1.054 229 V HN 0.680 nan 8.190 nan 0.000 0.430 230 K N 5.888 126.254 120.400 -0.057 0.000 2.489 230 K HA 0.202 4.531 4.320 0.014 0.000 0.278 230 K C -2.375 174.206 176.600 -0.033 0.000 1.000 230 K CA -0.991 55.252 56.287 -0.073 0.000 1.012 230 K CB 0.273 32.729 32.500 -0.074 0.000 0.903 230 K HN 0.486 nan 8.250 nan 0.000 0.485 231 P HA -0.111 nan 4.420 nan 0.000 0.266 231 P C -0.660 176.794 177.300 0.258 0.000 1.193 231 P CA 0.471 63.634 63.100 0.105 0.000 0.770 231 P CB 0.477 32.265 31.700 0.146 0.000 0.836 232 H N 3.683 122.880 119.070 0.211 0.000 2.504 232 H HA 0.210 4.775 4.556 0.014 0.000 0.322 232 H C -1.695 173.756 175.328 0.205 0.000 1.055 232 H CA -2.138 54.023 56.048 0.188 0.000 1.231 232 H CB 1.292 31.107 29.762 0.088 0.000 1.417 232 H HN 0.126 nan 8.280 nan 0.000 0.472 233 P HA -0.285 nan 4.420 nan 0.000 0.221 233 P C 1.219 178.613 177.300 0.157 0.000 1.160 233 P CA 1.663 64.740 63.100 -0.039 0.000 0.933 233 P CB -0.251 30.962 31.700 -0.811 0.000 0.793 234 Y N 0.015 120.268 120.300 -0.078 0.000 2.483 234 Y HA -0.009 4.549 4.550 0.014 0.000 0.291 234 Y C 1.712 177.641 175.900 0.049 0.000 1.143 234 Y CA 1.547 59.600 58.100 -0.078 0.000 1.289 234 Y CB -0.647 37.706 38.460 -0.179 0.000 0.983 234 Y HN -0.117 nan 8.280 nan 0.000 0.556 235 G N 0.323 109.199 108.800 0.126 0.000 4.044 235 G HA2 0.437 4.406 3.960 0.014 0.000 0.297 235 G HA3 0.437 4.406 3.960 0.014 0.000 0.297 235 G C -1.133 173.789 174.900 0.037 0.000 1.101 235 G CA 0.389 45.519 45.100 0.050 0.000 0.884 235 G HN 0.245 nan 8.290 nan 0.000 0.538 236 V N -1.907 118.026 119.914 0.030 0.000 3.007 236 V HA 0.919 5.047 4.120 0.014 0.000 0.311 236 V C -1.108 174.941 176.094 -0.074 0.000 1.120 236 V CA -1.136 61.156 62.300 -0.013 0.000 0.980 236 V CB 2.138 34.049 31.823 0.148 0.000 1.033 236 V HN 0.245 nan 8.190 nan 0.000 0.429 237 D N 0.663 121.004 120.400 -0.098 0.000 2.798 237 D HA 0.508 5.156 4.640 0.014 0.000 0.308 237 D C 0.901 177.149 176.300 -0.086 0.000 1.187 237 D CA -0.832 53.102 54.000 -0.111 0.000 1.033 237 D CB 1.021 41.754 40.800 -0.111 0.000 1.445 237 D HN 0.384 nan 8.370 nan 0.000 0.550 238 R N 0.313 120.764 120.500 -0.081 0.000 2.206 238 R HA -0.296 4.053 4.340 0.014 0.000 0.240 238 R C 1.750 178.027 176.300 -0.038 0.000 1.117 238 R CA 2.573 58.637 56.100 -0.059 0.000 0.915 238 R CB -0.897 29.371 30.300 -0.053 0.000 0.888 238 R HN 0.619 nan 8.270 nan 0.000 0.432 239 E N 0.246 120.422 120.200 -0.041 0.000 2.086 239 E HA -0.267 4.091 4.350 0.014 0.000 0.205 239 E C 2.067 178.664 176.600 -0.004 0.000 1.027 239 E CA 1.988 58.372 56.400 -0.027 0.000 0.830 239 E CB -0.134 29.544 29.700 -0.036 0.000 0.751 239 E HN 0.363 nan 8.360 nan 0.000 0.456 240 E N 0.530 120.730 120.200 -0.001 0.000 2.006 240 E HA -0.151 4.208 4.350 0.014 0.000 0.192 240 E C 2.036 178.684 176.600 0.080 0.000 0.993 240 E CA 0.648 57.076 56.400 0.047 0.000 0.808 240 E CB -0.345 29.389 29.700 0.056 0.000 0.764 240 E HN 0.094 nan 8.360 nan 0.000 0.449 241 I N 1.516 122.140 120.570 0.090 0.000 2.161 241 I HA -0.413 3.766 4.170 0.014 0.000 0.246 241 I C 2.018 178.207 176.117 0.120 0.000 1.048 241 I CA 1.653 63.047 61.300 0.156 0.000 1.314 241 I CB -0.375 37.684 38.000 0.098 0.000 1.014 241 I HN 0.088 nan 8.210 nan 0.000 0.418 242 K N 0.028 120.458 120.400 0.050 0.000 2.044 242 K HA -0.194 4.134 4.320 0.014 0.000 0.210 242 K C 2.034 178.652 176.600 0.030 0.000 1.049 242 K CA 2.233 58.532 56.287 0.021 0.000 0.927 242 K CB -0.426 32.075 32.500 0.002 0.000 0.713 242 K HN 0.560 nan 8.250 nan 0.000 0.443 243 I N -1.635 118.962 120.570 0.044 0.000 2.928 243 I HA -0.110 4.069 4.170 0.014 0.000 0.266 243 I C 1.676 177.827 176.117 0.058 0.000 1.234 243 I CA 0.825 62.152 61.300 0.044 0.000 1.483 243 I CB -0.231 37.797 38.000 0.047 0.000 1.097 243 I HN 0.017 nan 8.210 nan 0.000 0.455 244 L N 0.989 122.264 121.223 0.087 0.000 2.141 244 L HA -0.083 4.266 4.340 0.014 0.000 0.209 244 L C 2.545 179.479 176.870 0.108 0.000 1.094 244 L CA 1.306 56.206 54.840 0.101 0.000 0.763 244 L CB -0.304 41.845 42.059 0.150 0.000 0.908 244 L HN 0.284 nan 8.230 nan 0.000 0.437 245 I N -0.682 119.928 120.570 0.066 0.000 2.296 245 I HA -0.227 3.952 4.170 0.014 0.000 0.242 245 I C 1.848 177.956 176.117 -0.015 0.000 1.087 245 I CA 1.269 62.545 61.300 -0.040 0.000 1.393 245 I CB -0.283 37.634 38.000 -0.139 0.000 1.093 245 I HN 0.255 nan 8.210 nan 0.000 0.421 246 N N 0.840 119.539 118.700 -0.002 0.000 2.515 246 N HA -0.078 4.671 4.740 0.014 0.000 0.191 246 N C 1.046 176.568 175.510 0.021 0.000 1.182 246 N CA 0.091 53.144 53.050 0.005 0.000 0.879 246 N CB -0.064 38.424 38.487 0.002 0.000 0.984 246 N HN 0.321 nan 8.380 nan 0.000 0.453 247 N N -0.320 118.398 118.700 0.030 0.000 2.204 247 N HA 0.150 4.898 4.740 0.014 0.000 0.219 247 N C -0.281 175.259 175.510 0.049 0.000 1.151 247 N CA -0.277 52.795 53.050 0.037 0.000 0.867 247 N CB 0.575 39.083 38.487 0.035 0.000 1.043 247 N HN 0.082 nan 8.380 nan 0.000 0.516 248 L N 0.294 121.555 121.223 0.062 0.000 2.567 248 L HA 0.291 4.639 4.340 0.014 0.000 0.238 248 L C 1.107 178.041 176.870 0.106 0.000 1.168 248 L CA -0.191 54.716 54.840 0.111 0.000 0.817 248 L CB 0.784 42.938 42.059 0.159 0.000 1.409 248 L HN -0.046 nan 8.230 nan 0.000 0.502 249 K N -0.936 119.550 120.400 0.143 0.000 2.511 249 K HA 0.157 4.486 4.320 0.014 0.000 0.206 249 K C 0.151 176.782 176.600 0.052 0.000 1.333 249 K CA -0.130 56.206 56.287 0.083 0.000 0.957 249 K CB 0.974 33.517 32.500 0.071 0.000 1.172 249 K HN 0.494 nan 8.250 nan 0.000 0.547 250 R N 0.065 120.599 120.500 0.056 0.000 3.151 250 R HA 0.327 4.676 4.340 0.014 0.000 0.231 250 R C -1.339 174.949 176.300 -0.019 0.000 1.511 250 R CA -0.720 55.353 56.100 -0.044 0.000 1.047 250 R CB 0.425 30.616 30.300 -0.183 0.000 1.565 250 R HN -0.298 nan 8.270 nan 0.000 0.513 251 D N 1.118 121.471 120.400 -0.078 0.000 2.564 251 D HA 0.217 4.866 4.640 0.014 0.000 0.226 251 D C -1.008 175.274 176.300 -0.031 0.000 1.149 251 D CA -0.120 53.866 54.000 -0.024 0.000 0.994 251 D CB -0.336 40.449 40.800 -0.025 0.000 1.029 251 D HN 0.245 nan 8.370 nan 0.000 0.517 252 Y N 0.572 120.885 120.300 0.023 0.000 2.480 252 Y HA 0.106 4.664 4.550 0.014 0.000 0.338 252 Y C 1.764 177.687 175.900 0.040 0.000 1.220 252 Y CA 0.106 58.239 58.100 0.055 0.000 1.430 252 Y CB 0.661 39.187 38.460 0.110 0.000 1.311 252 Y HN 0.040 nan 8.280 nan 0.000 0.575 253 T N 1.523 116.213 114.554 0.226 0.000 2.810 253 T HA 0.208 4.566 4.350 0.014 0.000 0.277 253 T C 1.412 176.236 174.700 0.207 0.000 0.973 253 T CA -0.491 61.703 62.100 0.157 0.000 0.949 253 T CB 0.426 69.366 68.868 0.120 0.000 1.075 253 T HN 0.655 nan 8.240 nan 0.000 0.537 254 I N 0.726 121.392 120.570 0.159 0.000 2.286 254 I HA -0.077 4.102 4.170 0.014 0.000 0.248 254 I C 2.495 178.782 176.117 0.283 0.000 1.115 254 I CA 1.235 62.669 61.300 0.222 0.000 1.392 254 I CB -0.434 37.659 38.000 0.155 0.000 1.065 254 I HN 0.689 nan 8.210 nan 0.000 0.418 255 K N 1.736 122.255 120.400 0.198 0.000 1.970 255 K HA -0.251 4.078 4.320 0.014 0.000 0.225 255 K C 1.782 178.505 176.600 0.205 0.000 1.045 255 K CA 2.024 58.413 56.287 0.170 0.000 1.002 255 K CB -0.541 32.031 32.500 0.121 0.000 0.743 255 K HN 0.213 nan 8.250 nan 0.000 0.445 256 E N -0.821 119.512 120.200 0.221 0.000 2.149 256 E HA -0.288 4.071 4.350 0.014 0.000 0.215 256 E C 1.991 178.736 176.600 0.241 0.000 1.055 256 E CA 1.978 58.533 56.400 0.259 0.000 0.870 256 E CB -0.484 29.464 29.700 0.414 0.000 0.764 256 E HN 0.421 nan 8.360 nan 0.000 0.463 257 F N 0.966 120.990 119.950 0.123 0.000 2.171 257 F HA -0.127 4.408 4.527 0.014 0.000 0.300 257 F C 1.918 177.851 175.800 0.222 0.000 1.090 257 F CA 1.175 59.205 58.000 0.050 0.000 1.293 257 F CB -0.017 39.022 39.000 0.065 0.000 1.013 257 F HN -0.080 nan 8.300 nan 0.000 0.486 258 L N -0.818 120.512 121.223 0.178 0.000 2.610 258 L HA -0.048 4.300 4.340 0.014 0.000 0.232 258 L C 1.415 178.383 176.870 0.163 0.000 1.149 258 L CA -0.024 54.910 54.840 0.156 0.000 0.872 258 L CB -0.064 42.089 42.059 0.157 0.000 0.992 258 L HN 0.097 nan 8.230 nan 0.000 0.447 259 V N -1.793 118.193 119.914 0.119 0.000 2.950 259 V HA 0.047 4.175 4.120 0.014 0.000 0.231 259 V C 1.014 177.140 176.094 0.054 0.000 1.205 259 V CA 0.347 62.699 62.300 0.086 0.000 1.239 259 V CB -0.032 31.832 31.823 0.068 0.000 1.050 259 V HN 0.303 nan 8.190 nan 0.000 0.498 260 N N 1.052 119.765 118.700 0.023 0.000 2.413 260 N HA 0.062 4.811 4.740 0.014 0.000 0.207 260 N C 0.836 176.265 175.510 -0.136 0.000 1.206 260 N CA 0.344 53.386 53.050 -0.014 0.000 0.832 260 N CB 0.120 38.642 38.487 0.058 0.000 1.037 260 N HN 0.482 nan 8.380 nan 0.000 0.467 261 E N -0.835 119.224 120.200 -0.234 0.000 2.665 261 E HA 0.193 4.552 4.350 0.014 0.000 0.225 261 E C -0.584 175.563 176.600 -0.754 0.000 0.922 261 E CA 0.118 56.187 56.400 -0.551 0.000 1.242 261 E CB 0.737 29.903 29.700 -0.890 0.000 1.197 261 E HN 0.145 nan 8.360 nan 0.000 0.581 262 F N 0.894 120.764 119.950 -0.133 0.000 2.588 262 F HA 0.376 4.912 4.527 0.014 0.000 0.314 262 F C 0.499 176.252 175.800 -0.078 0.000 1.069 262 F CA -0.986 56.961 58.000 -0.088 0.000 0.931 262 F CB 1.230 40.187 39.000 -0.071 0.000 1.260 262 F HN -0.381 nan 8.300 nan 0.000 0.465 263 Q N 0.577 120.444 119.800 0.112 0.000 2.311 263 Q HA 0.305 4.654 4.340 0.014 0.000 0.272 263 Q C 0.250 176.246 176.000 -0.006 0.000 1.012 263 Q CA 0.552 56.384 55.803 0.048 0.000 0.891 263 Q CB 0.779 29.581 28.738 0.107 0.000 1.201 263 Q HN 0.783 nan 8.270 nan 0.000 0.391 264 S N 2.493 118.211 115.700 0.031 0.000 3.424 264 S HA -0.078 4.401 4.470 0.014 0.000 0.276 264 S C -0.588 173.993 174.600 -0.032 0.000 1.280 264 S CA -0.101 58.117 58.200 0.031 0.000 0.801 264 S CB -0.956 62.316 63.200 0.120 0.000 1.010 264 S HN 0.641 nan 8.310 nan 0.000 0.673 265 I N 1.785 122.340 120.570 -0.026 0.000 2.796 265 I HA 0.405 4.583 4.170 0.014 0.000 0.279 265 I C 0.957 177.049 176.117 -0.041 0.000 1.289 265 I CA -0.438 60.825 61.300 -0.062 0.000 1.021 265 I CB 0.687 38.666 38.000 -0.035 0.000 1.414 265 I HN 0.310 nan 8.210 nan 0.000 0.562 266 G N 1.719 110.485 108.800 -0.057 0.000 2.621 266 G HA2 0.034 4.002 3.960 0.014 0.000 0.271 266 G HA3 0.034 4.002 3.960 0.014 0.000 0.271 266 G C 0.623 175.502 174.900 -0.035 0.000 1.236 266 G CA 0.068 45.146 45.100 -0.037 0.000 0.958 266 G HN 0.584 nan 8.290 nan 0.000 0.512 267 D N -1.029 119.359 120.400 -0.019 0.000 2.137 267 D HA -0.233 4.415 4.640 0.014 0.000 0.189 267 D C 2.652 178.937 176.300 -0.025 0.000 0.998 267 D CA 3.132 57.125 54.000 -0.012 0.000 0.839 267 D CB -0.341 40.455 40.800 -0.006 0.000 0.962 267 D HN 0.403 nan 8.370 nan 0.000 0.446 268 T N -3.437 111.095 114.554 -0.035 0.000 2.942 268 T HA -0.062 4.297 4.350 0.014 0.000 0.265 268 T C 2.013 176.670 174.700 -0.071 0.000 1.062 268 T CA 1.612 63.685 62.100 -0.044 0.000 1.139 268 T CB -0.968 67.875 68.868 -0.041 0.000 0.883 268 T HN 0.086 nan 8.240 nan 0.000 0.468 269 T N 2.126 116.625 114.554 -0.092 0.000 2.759 269 T HA 0.078 4.437 4.350 0.014 0.000 0.269 269 T C 2.377 176.978 174.700 -0.165 0.000 1.042 269 T CA 1.230 63.239 62.100 -0.151 0.000 1.140 269 T CB -0.597 68.169 68.868 -0.170 0.000 0.864 269 T HN 0.607 nan 8.240 nan 0.000 0.455 270 A N 1.761 124.516 122.820 -0.108 0.000 1.861 270 A HA 0.015 4.343 4.320 0.014 0.000 0.212 270 A C 2.039 179.593 177.584 -0.050 0.000 1.199 270 A CA 1.248 53.235 52.037 -0.083 0.000 0.613 270 A CB -0.798 18.182 19.000 -0.034 0.000 0.846 270 A HN 0.326 nan 8.150 nan 0.000 0.446 271 D N 0.119 120.501 120.400 -0.030 0.000 2.218 271 D HA -0.189 4.460 4.640 0.014 0.000 0.194 271 D C 1.803 178.093 176.300 -0.018 0.000 1.007 271 D CA 1.596 55.588 54.000 -0.012 0.000 0.879 271 D CB -0.079 40.714 40.800 -0.011 0.000 0.918 271 D HN 0.460 nan 8.370 nan 0.000 0.449 272 K N -0.187 120.188 120.400 -0.042 0.000 2.288 272 K HA -0.028 4.301 4.320 0.014 0.000 0.201 272 K C 1.792 178.372 176.600 -0.033 0.000 1.048 272 K CA 0.361 56.623 56.287 -0.042 0.000 0.956 272 K CB 0.209 32.670 32.500 -0.065 0.000 0.746 272 K HN 0.262 nan 8.250 nan 0.000 0.461 273 I N 1.012 121.558 120.570 -0.039 0.000 2.439 273 I HA -0.197 3.982 4.170 0.014 0.000 0.251 273 I C 2.081 178.221 176.117 0.039 0.000 1.139 273 I CA 1.227 62.524 61.300 -0.005 0.000 1.438 273 I CB -0.750 37.239 38.000 -0.018 0.000 1.085 273 I HN 0.132 nan 8.210 nan 0.000 0.427 274 L N 0.356 121.600 121.223 0.035 0.000 2.291 274 L HA -0.140 4.208 4.340 0.014 0.000 0.214 274 L C 2.454 179.344 176.870 0.033 0.000 1.120 274 L CA 0.764 55.632 54.840 0.046 0.000 0.799 274 L CB -0.371 41.715 42.059 0.046 0.000 0.925 274 L HN 0.170 nan 8.230 nan 0.000 0.446 275 E N 0.338 120.550 120.200 0.020 0.000 2.107 275 E HA -0.142 4.217 4.350 0.014 0.000 0.191 275 E C 2.115 178.727 176.600 0.020 0.000 0.982 275 E CA 0.880 57.289 56.400 0.015 0.000 0.809 275 E CB 0.087 29.789 29.700 0.004 0.000 0.756 275 E HN 0.328 nan 8.360 nan 0.000 0.459 276 L N -0.107 121.131 121.223 0.025 0.000 1.938 276 L HA -0.068 4.280 4.340 0.014 0.000 0.212 276 L C 2.435 179.330 176.870 0.042 0.000 1.085 276 L CA 1.092 55.952 54.840 0.033 0.000 0.760 276 L CB -0.803 41.281 42.059 0.042 0.000 0.888 276 L HN 0.224 nan 8.230 nan 0.000 0.433 277 A N -0.041 122.815 122.820 0.059 0.000 2.148 277 A HA -0.082 4.246 4.320 0.014 0.000 0.222 277 A C 1.385 178.995 177.584 0.043 0.000 1.161 277 A CA 1.087 53.159 52.037 0.059 0.000 0.662 277 A CB -1.250 17.798 19.000 0.080 0.000 0.799 277 A HN 0.770 nan 8.150 nan 0.000 0.466 278 G N -1.184 107.639 108.800 0.038 0.000 2.415 278 G HA2 -0.127 3.842 3.960 0.014 0.000 0.283 278 G HA3 -0.127 3.842 3.960 0.014 0.000 0.283 278 G C -0.439 174.480 174.900 0.031 0.000 1.014 278 G CA 0.409 45.526 45.100 0.030 0.000 1.323 278 G HN 0.698 nan 8.290 nan 0.000 0.502 279 L N 0.189 121.434 121.223 0.037 0.000 2.401 279 L HA 0.521 4.870 4.340 0.014 0.000 0.266 279 L C 0.672 177.564 176.870 0.038 0.000 0.991 279 L CA -1.285 53.579 54.840 0.039 0.000 0.818 279 L CB 1.957 44.048 42.059 0.052 0.000 1.321 279 L HN 0.185 nan 8.230 nan 0.000 0.413 280 K N 2.468 122.888 120.400 0.033 0.000 2.436 280 K HA 0.093 4.421 4.320 0.014 0.000 0.275 280 K C -1.585 175.041 176.600 0.043 0.000 0.999 280 K CA -1.077 55.230 56.287 0.032 0.000 0.980 280 K CB 0.795 33.311 32.500 0.027 0.000 0.919 280 K HN 0.351 nan 8.250 nan 0.000 0.484 281 P HA -0.033 nan 4.420 nan 0.000 0.220 281 P C -0.236 177.101 177.300 0.060 0.000 1.154 281 P CA 0.937 64.070 63.100 0.055 0.000 0.830 281 P CB 0.308 32.035 31.700 0.045 0.000 0.803 282 N N 0.897 119.625 118.700 0.047 0.000 3.209 282 N HA 0.123 4.871 4.740 0.014 0.000 0.309 282 N C -0.146 175.388 175.510 0.040 0.000 1.384 282 N CA 0.192 53.270 53.050 0.045 0.000 1.173 282 N CB -0.022 38.485 38.487 0.035 0.000 1.460 282 N HN 0.264 nan 8.380 nan 0.000 0.534 283 K N 1.192 121.619 120.400 0.045 0.000 2.270 283 K HA 0.203 4.532 4.320 0.014 0.000 0.255 283 K C -0.053 176.567 176.600 0.033 0.000 0.936 283 K CA -0.833 55.474 56.287 0.033 0.000 0.809 283 K CB 1.407 33.924 32.500 0.028 0.000 1.131 283 K HN 0.015 nan 8.250 nan 0.000 0.427 284 K N 2.681 123.093 120.400 0.020 0.000 2.561 284 K HA -0.068 4.260 4.320 0.014 0.000 0.280 284 K C 0.721 177.317 176.600 -0.007 0.000 0.975 284 K CA 0.006 56.301 56.287 0.013 0.000 1.024 284 K CB 0.694 33.196 32.500 0.003 0.000 0.883 284 K HN 0.393 nan 8.250 nan 0.000 0.496 285 V N 2.645 122.545 119.914 -0.023 0.000 2.446 285 V HA -0.202 3.927 4.120 0.014 0.000 0.244 285 V C 2.380 178.405 176.094 -0.114 0.000 1.039 285 V CA 1.843 64.079 62.300 -0.107 0.000 1.045 285 V CB -0.456 31.251 31.823 -0.194 0.000 0.681 285 V HN 0.993 nan 8.190 nan 0.000 0.459 286 K N 0.047 120.404 120.400 -0.071 0.000 2.520 286 K HA -0.148 4.181 4.320 0.014 0.000 0.197 286 K C 0.786 177.357 176.600 -0.048 0.000 1.043 286 K CA 1.852 58.103 56.287 -0.059 0.000 0.944 286 K CB -0.578 31.903 32.500 -0.030 0.000 0.770 286 K HN 0.534 nan 8.250 nan 0.000 0.480 287 N N 1.366 120.041 118.700 -0.043 0.000 2.839 287 N HA 0.177 4.925 4.740 0.014 0.000 0.314 287 N C -1.242 174.249 175.510 -0.032 0.000 1.449 287 N CA -0.188 52.844 53.050 -0.030 0.000 1.050 287 N CB 0.421 38.898 38.487 -0.018 0.000 1.364 287 N HN 0.152 nan 8.380 nan 0.000 0.512 288 L N 1.291 122.488 121.223 -0.043 0.000 2.319 288 L HA 0.296 4.644 4.340 0.014 0.000 0.281 288 L C 1.112 177.963 176.870 -0.031 0.000 1.005 288 L CA -0.702 54.115 54.840 -0.039 0.000 0.828 288 L CB 1.516 43.541 42.059 -0.058 0.000 1.227 288 L HN 0.170 nan 8.230 nan 0.000 0.415 289 T N -1.839 112.702 114.554 -0.022 0.000 2.701 289 T HA 0.057 4.415 4.350 0.014 0.000 0.303 289 T C 1.038 175.726 174.700 -0.021 0.000 1.030 289 T CA -0.409 61.679 62.100 -0.019 0.000 1.010 289 T CB 1.130 69.990 68.868 -0.013 0.000 1.007 289 T HN 0.543 nan 8.240 nan 0.000 0.532 290 E N 0.014 120.203 120.200 -0.019 0.000 2.150 290 E HA -0.132 4.226 4.350 0.014 0.000 0.193 290 E C 1.942 178.529 176.600 -0.021 0.000 0.985 290 E CA 1.066 57.454 56.400 -0.021 0.000 0.814 290 E CB -0.048 29.640 29.700 -0.020 0.000 0.752 290 E HN 0.854 nan 8.360 nan 0.000 0.466 291 E N 1.148 121.338 120.200 -0.016 0.000 2.102 291 E HA -0.117 4.241 4.350 0.014 0.000 0.190 291 E C 1.626 178.219 176.600 -0.012 0.000 0.971 291 E CA 0.386 56.778 56.400 -0.014 0.000 0.821 291 E CB 0.130 29.824 29.700 -0.010 0.000 0.777 291 E HN 0.234 nan 8.360 nan 0.000 0.460 292 E N 0.877 121.071 120.200 -0.010 0.000 2.086 292 E HA -0.217 4.142 4.350 0.014 0.000 0.200 292 E C 2.311 178.905 176.600 -0.009 0.000 1.012 292 E CA 1.758 58.156 56.400 -0.005 0.000 0.812 292 E CB -0.251 29.448 29.700 -0.003 0.000 0.743 292 E HN 0.342 nan 8.360 nan 0.000 0.453 293 I N 0.900 121.458 120.570 -0.020 0.000 2.087 293 I HA -0.354 3.825 4.170 0.014 0.000 0.240 293 I C 2.548 178.636 176.117 -0.048 0.000 1.054 293 I CA 1.665 62.945 61.300 -0.034 0.000 1.311 293 I CB -0.829 37.148 38.000 -0.038 0.000 1.024 293 I HN 0.138 nan 8.210 nan 0.000 0.402 294 T N 0.159 114.689 114.554 -0.040 0.000 2.665 294 T HA -0.277 4.082 4.350 0.014 0.000 0.268 294 T C 1.966 176.650 174.700 -0.027 0.000 1.035 294 T CA 1.616 63.691 62.100 -0.041 0.000 1.151 294 T CB -0.444 68.406 68.868 -0.030 0.000 0.862 294 T HN 0.292 nan 8.240 nan 0.000 0.438 295 R N 0.345 120.839 120.500 -0.010 0.000 2.261 295 R HA -0.089 4.259 4.340 0.014 0.000 0.236 295 R C 2.169 178.483 176.300 0.023 0.000 1.141 295 R CA 0.850 56.955 56.100 0.008 0.000 1.001 295 R CB -0.286 30.021 30.300 0.012 0.000 0.866 295 R HN 0.323 nan 8.270 nan 0.000 0.468 296 L N -0.673 120.552 121.223 0.003 0.000 2.130 296 L HA -0.020 4.329 4.340 0.014 0.000 0.200 296 L C 1.996 178.859 176.870 -0.013 0.000 1.075 296 L CA 1.235 56.085 54.840 0.017 0.000 0.768 296 L CB -0.647 41.393 42.059 -0.032 0.000 0.933 296 L HN -0.071 nan 8.230 nan 0.000 0.451 297 V N -0.022 119.809 119.914 -0.138 0.000 2.828 297 V HA -0.274 3.855 4.120 0.014 0.000 0.260 297 V C 2.375 178.469 176.094 0.000 0.000 1.101 297 V CA 1.909 64.102 62.300 -0.178 0.000 1.123 297 V CB -0.350 31.365 31.823 -0.181 0.000 0.704 297 V HN 0.585 nan 8.190 nan 0.000 0.493 298 E N -0.069 120.147 120.200 0.027 0.000 2.006 298 E HA -0.194 4.165 4.350 0.014 0.000 0.192 298 E C 2.255 178.925 176.600 0.116 0.000 0.993 298 E CA 1.969 58.402 56.400 0.054 0.000 0.808 298 E CB -0.364 29.359 29.700 0.038 0.000 0.764 298 E HN 0.830 nan 8.360 nan 0.000 0.449 299 T N -0.643 113.998 114.554 0.145 0.000 2.849 299 T HA -0.166 4.192 4.350 0.014 0.000 0.270 299 T C 1.710 176.558 174.700 0.246 0.000 1.066 299 T CA 0.771 62.973 62.100 0.170 0.000 1.130 299 T CB -0.435 68.523 68.868 0.151 0.000 0.864 299 T HN -0.033 nan 8.240 nan 0.000 0.481 300 F N 2.216 122.188 119.950 0.037 0.000 2.046 300 F HA 0.066 4.602 4.527 0.014 0.000 0.297 300 F C 2.598 178.428 175.800 0.050 0.000 1.123 300 F CA 1.204 59.222 58.000 0.031 0.000 1.199 300 F CB -0.441 38.520 39.000 -0.065 0.000 0.972 300 F HN 0.110 nan 8.300 nan 0.000 0.474 301 K N -0.275 120.253 120.400 0.213 0.000 2.152 301 K HA -0.207 4.122 4.320 0.014 0.000 0.206 301 K C 1.980 178.698 176.600 0.196 0.000 1.048 301 K CA 1.555 57.911 56.287 0.116 0.000 0.933 301 K CB -0.110 32.406 32.500 0.026 0.000 0.721 301 K HN 0.279 nan 8.250 nan 0.000 0.447 302 K N 0.418 120.919 120.400 0.168 0.000 2.190 302 K HA -0.030 4.299 4.320 0.014 0.000 0.202 302 K C 0.281 176.975 176.600 0.157 0.000 1.045 302 K CA -0.058 56.316 56.287 0.145 0.000 0.976 302 K CB 0.020 32.580 32.500 0.101 0.000 0.849 302 K HN 0.006 nan 8.250 nan 0.000 0.468 303 D N 1.903 122.414 120.400 0.184 0.000 2.877 303 D HA -0.137 4.511 4.640 0.014 0.000 0.220 303 D C 0.862 177.295 176.300 0.221 0.000 1.089 303 D CA 0.615 54.733 54.000 0.196 0.000 0.811 303 D CB 0.633 41.592 40.800 0.265 0.000 1.162 303 D HN 0.069 nan 8.370 nan 0.000 0.513 304 E N 2.250 122.517 120.200 0.111 0.000 2.005 304 E HA -0.090 4.269 4.350 0.014 0.000 0.191 304 E C 0.343 177.004 176.600 0.102 0.000 0.987 304 E CA 0.870 57.317 56.400 0.079 0.000 0.814 304 E CB -0.220 29.497 29.700 0.028 0.000 0.772 304 E HN 0.728 nan 8.360 nan 0.000 0.453 305 D N 0.332 120.753 120.400 0.035 0.000 2.456 305 D HA 0.137 4.786 4.640 0.014 0.000 0.219 305 D C -0.305 175.970 176.300 -0.042 0.000 1.126 305 D CA -0.182 53.825 54.000 0.012 0.000 0.890 305 D CB -0.081 40.694 40.800 -0.041 0.000 1.025 305 D HN -0.130 nan 8.370 nan 0.000 0.511 306 F N 1.130 121.052 119.950 -0.048 0.000 2.476 306 F HA 0.488 5.024 4.527 0.015 0.000 0.358 306 F C 1.652 177.450 175.800 -0.002 0.000 1.091 306 F CA -0.920 57.064 58.000 -0.027 0.000 1.131 306 F CB 0.902 39.918 39.000 0.027 0.000 1.653 306 F HN 0.011 nan 8.300 nan 0.000 0.518 307 R N -0.802 119.864 120.500 0.276 0.000 2.740 307 R HA 0.443 4.792 4.340 0.014 0.000 0.223 307 R C -0.921 175.480 176.300 0.168 0.000 1.362 307 R CA -0.787 55.409 56.100 0.159 0.000 1.069 307 R CB 0.834 31.201 30.300 0.112 0.000 1.739 307 R HN 0.444 nan 8.270 nan 0.000 0.533 308 S N 0.735 116.482 115.700 0.080 0.000 2.562 308 S HA 0.323 4.801 4.470 0.014 0.000 0.275 308 S C -2.326 172.279 174.600 0.008 0.000 1.281 308 S CA -1.580 56.623 58.200 0.005 0.000 1.045 308 S CB 0.724 63.906 63.200 -0.030 0.000 0.962 308 S HN 0.192 nan 8.310 nan 0.000 0.503 309 P HA 0.052 nan 4.420 nan 0.000 0.257 309 P C -0.424 176.862 177.300 -0.024 0.000 1.227 309 P CA 0.116 63.145 63.100 -0.119 0.000 0.981 309 P CB -0.135 31.428 31.700 -0.229 0.000 1.044 310 S N 3.332 119.049 115.700 0.029 0.000 2.599 310 S HA 0.045 4.523 4.470 0.014 0.000 0.303 310 S C 1.130 175.722 174.600 -0.013 0.000 1.267 310 S CA 0.136 58.340 58.200 0.007 0.000 1.055 310 S CB 0.014 63.226 63.200 0.020 0.000 0.790 310 S HN 0.451 nan 8.310 nan 0.000 0.500 311 A N 3.526 126.332 122.820 -0.024 0.000 2.507 311 A HA 0.306 4.634 4.320 0.014 0.000 0.270 311 A C 0.755 178.326 177.584 -0.022 0.000 1.318 311 A CA -0.197 51.825 52.037 -0.025 0.000 0.924 311 A CB -0.202 18.773 19.000 -0.041 0.000 1.061 311 A HN 0.837 nan 8.150 nan 0.000 0.516 312 D N 0.208 120.595 120.400 -0.021 0.000 2.363 312 D HA -0.064 4.584 4.640 0.014 0.000 0.226 312 D C 1.895 178.180 176.300 -0.025 0.000 1.020 312 D CA 1.270 55.256 54.000 -0.023 0.000 0.892 312 D CB 0.107 40.894 40.800 -0.021 0.000 0.900 312 D HN 0.532 nan 8.370 nan 0.000 0.531 313 S N -0.923 114.763 115.700 -0.023 0.000 2.558 313 S HA 0.123 4.601 4.470 0.014 0.000 0.217 313 S C 0.795 175.392 174.600 -0.006 0.000 0.975 313 S CA -0.265 57.920 58.200 -0.024 0.000 0.912 313 S CB 0.210 63.388 63.200 -0.037 0.000 0.776 313 S HN 0.095 nan 8.310 nan 0.000 0.526 314 L N 0.865 122.087 121.223 -0.001 0.000 2.416 314 L HA 0.662 5.011 4.340 0.014 0.000 0.263 314 L C 0.184 177.056 176.870 0.004 0.000 1.065 314 L CA -0.572 54.276 54.840 0.015 0.000 0.798 314 L CB 1.744 43.812 42.059 0.016 0.000 1.267 314 L HN 0.204 nan 8.230 nan 0.000 0.467 315 S N -0.276 115.433 115.700 0.016 0.000 2.533 315 S HA 0.696 5.174 4.470 0.014 0.000 0.271 315 S C -1.237 173.370 174.600 0.011 0.000 1.143 315 S CA -0.625 57.582 58.200 0.011 0.000 0.891 315 S CB 1.597 64.813 63.200 0.027 0.000 1.105 315 S HN 0.344 nan 8.310 nan 0.000 0.468 316 V N 3.671 123.581 119.914 -0.007 0.000 2.960 316 V HA 0.640 4.769 4.120 0.014 0.000 0.315 316 V C 1.181 177.288 176.094 0.021 0.000 1.087 316 V CA -0.976 61.304 62.300 -0.033 0.000 0.982 316 V CB 1.205 32.991 31.823 -0.063 0.000 1.039 316 V HN 0.868 nan 8.190 nan 0.000 0.437 317 I N 1.216 121.808 120.570 0.037 0.000 2.086 317 I HA 0.289 4.467 4.170 0.014 0.000 0.233 317 I C 1.198 177.335 176.117 0.033 0.000 1.060 317 I CA 2.301 63.643 61.300 0.070 0.000 1.326 317 I CB -0.804 37.236 38.000 0.066 0.000 1.067 317 I HN 1.103 nan 8.210 nan 0.000 0.398 318 G N 1.001 109.802 108.800 0.003 0.000 2.542 318 G HA2 -0.069 3.899 3.960 0.014 0.000 0.391 318 G HA3 -0.069 3.899 3.960 0.014 0.000 0.391 318 G C -0.102 174.790 174.900 -0.014 0.000 1.551 318 G CA -0.675 44.420 45.100 -0.008 0.000 0.946 318 G HN 0.284 nan 8.290 nan 0.000 0.662 319 E N 0.568 120.756 120.200 -0.020 0.000 2.453 319 E HA -0.099 4.259 4.350 0.014 0.000 0.207 319 E C 1.186 177.770 176.600 -0.026 0.000 1.212 319 E CA 1.382 57.769 56.400 -0.022 0.000 0.959 319 E CB 0.164 29.852 29.700 -0.021 0.000 0.957 319 E HN 0.653 nan 8.360 nan 0.000 0.540 320 D N -1.893 118.493 120.400 -0.023 0.000 2.119 320 D HA -0.084 4.564 4.640 0.014 0.000 0.311 320 D C 1.813 178.097 176.300 -0.026 0.000 1.155 320 D CA -0.189 53.795 54.000 -0.027 0.000 1.036 320 D CB -0.672 40.116 40.800 -0.019 0.000 1.855 320 D HN 0.120 nan 8.370 nan 0.000 0.523 321 L N 1.060 122.277 121.223 -0.010 0.000 2.127 321 L HA -0.049 4.300 4.340 0.014 0.000 0.211 321 L C 2.737 179.581 176.870 -0.043 0.000 1.089 321 L CA 1.017 55.853 54.840 -0.006 0.000 0.757 321 L CB -0.590 41.498 42.059 0.047 0.000 0.899 321 L HN 0.029 nan 8.230 nan 0.000 0.434 322 I N -0.100 120.445 120.570 -0.041 0.000 2.058 322 I HA -0.295 3.883 4.170 0.014 0.000 0.235 322 I C 2.623 178.708 176.117 -0.053 0.000 1.053 322 I CA 1.440 62.708 61.300 -0.053 0.000 1.313 322 I CB -0.457 37.522 38.000 -0.034 0.000 1.039 322 I HN 0.278 nan 8.210 nan 0.000 0.396 323 E N 0.664 120.831 120.200 -0.055 0.000 2.055 323 E HA -0.330 4.028 4.350 0.014 0.000 0.209 323 E C 2.156 178.717 176.600 -0.065 0.000 1.036 323 E CA 1.983 58.340 56.400 -0.071 0.000 0.849 323 E CB -0.539 29.109 29.700 -0.086 0.000 0.767 323 E HN 0.305 nan 8.360 nan 0.000 0.461 324 L N 0.855 122.041 121.223 -0.062 0.000 1.963 324 L HA -0.214 4.135 4.340 0.014 0.000 0.220 324 L C 2.350 179.166 176.870 -0.090 0.000 1.076 324 L CA 2.620 57.422 54.840 -0.064 0.000 0.772 324 L CB -1.119 40.908 42.059 -0.053 0.000 0.892 324 L HN 0.235 nan 8.230 nan 0.000 0.435 325 G N 0.045 108.775 108.800 -0.118 0.000 2.681 325 G HA2 -0.356 3.613 3.960 0.014 0.000 0.220 325 G HA3 -0.356 3.613 3.960 0.014 0.000 0.220 325 G C 1.271 176.093 174.900 -0.130 0.000 1.210 325 G CA 1.672 46.664 45.100 -0.181 0.000 0.783 325 G HN 0.630 nan 8.290 nan 0.000 0.609 326 L N -1.886 119.319 121.223 -0.031 0.000 2.627 326 L HA 0.525 4.874 4.340 0.014 0.000 0.232 326 L C 1.938 178.878 176.870 0.116 0.000 1.150 326 L CA 0.781 55.685 54.840 0.107 0.000 0.917 326 L CB 0.197 42.382 42.059 0.209 0.000 1.104 326 L HN 0.144 nan 8.230 nan 0.000 0.445 327 K N 0.437 120.844 120.400 0.012 0.000 2.214 327 K HA 0.131 4.459 4.320 0.014 0.000 0.201 327 K C 1.059 177.658 176.600 -0.003 0.000 1.049 327 K CA 0.081 56.372 56.287 0.006 0.000 0.978 327 K CB 0.422 32.900 32.500 -0.037 0.000 0.842 327 K HN 0.152 nan 8.250 nan 0.000 0.474 328 K N 0.999 121.373 120.400 -0.044 0.000 2.627 328 K HA 0.102 4.430 4.320 0.014 0.000 0.212 328 K C 0.917 177.479 176.600 -0.064 0.000 1.041 328 K CA 0.326 56.585 56.287 -0.046 0.000 1.205 328 K CB 0.440 32.904 32.500 -0.060 0.000 0.936 328 K HN 0.315 nan 8.250 nan 0.000 0.489 329 I N -2.098 118.416 120.570 -0.093 0.000 5.242 329 I HA 0.032 4.210 4.170 0.014 0.000 0.360 329 I C 0.154 176.092 176.117 -0.297 0.000 1.201 329 I CA 0.137 61.317 61.300 -0.200 0.000 1.527 329 I CB 0.618 38.431 38.000 -0.312 0.000 1.769 329 I HN -0.114 nan 8.210 nan 0.000 0.603 330 F N 0.931 120.872 119.950 -0.014 0.000 2.653 330 F HA 0.325 4.861 4.527 0.014 0.000 0.288 330 F C 1.137 176.922 175.800 -0.025 0.000 1.121 330 F CA 0.163 58.154 58.000 -0.016 0.000 1.384 330 F CB -0.076 38.913 39.000 -0.018 0.000 1.115 330 F HN -0.010 nan 8.300 nan 0.000 0.599 331 N N 1.755 120.538 118.700 0.138 0.000 2.614 331 N HA -0.141 4.608 4.740 0.014 0.000 0.276 331 N C -2.816 172.721 175.510 0.045 0.000 1.119 331 N CA -0.272 52.816 53.050 0.063 0.000 0.742 331 N CB 0.002 38.513 38.487 0.039 0.000 0.900 331 N HN 0.074 nan 8.380 nan 0.000 0.549 332 P HA 0.315 nan 4.420 nan 0.000 0.321 332 P C -0.144 177.124 177.300 -0.053 0.000 1.304 332 P CA -0.034 63.047 63.100 -0.031 0.000 0.759 332 P CB 0.667 32.345 31.700 -0.035 0.000 1.385 333 D N -2.337 118.009 120.400 -0.090 0.000 2.389 333 D HA 0.241 4.890 4.640 0.014 0.000 0.206 333 D C -0.320 175.898 176.300 -0.136 0.000 1.055 333 D CA 0.608 54.574 54.000 -0.056 0.000 0.856 333 D CB 0.218 41.010 40.800 -0.014 0.000 0.957 333 D HN 0.199 nan 8.370 nan 0.000 0.509 334 F N 0.282 120.024 119.950 -0.347 0.000 2.688 334 F HA 0.538 5.073 4.527 0.014 0.000 0.308 334 F C -1.946 173.739 175.800 -0.192 0.000 1.117 334 F CA -0.900 56.833 58.000 -0.445 0.000 0.976 334 F CB 1.192 39.640 39.000 -0.921 0.000 1.291 334 F HN -0.186 nan 8.300 nan 0.000 0.439 335 A N 3.037 125.188 122.820 -1.115 0.000 2.539 335 A HA 1.045 5.374 4.320 0.014 0.000 0.296 335 A C -1.763 175.283 177.584 -0.896 0.000 1.073 335 A CA -0.164 51.457 52.037 -0.693 0.000 0.700 335 A CB 1.613 20.403 19.000 -0.349 0.000 1.296 335 A HN 2.011 nan 8.150 nan 0.000 0.405 336 A N 0.174 122.768 122.820 -0.378 0.000 2.599 336 A HA 0.900 5.229 4.320 0.014 0.000 0.294 336 A C -0.447 177.095 177.584 -0.070 0.000 1.055 336 A CA 0.246 52.162 52.037 -0.202 0.000 0.683 336 A CB 0.848 19.823 19.000 -0.042 0.000 1.278 336 A HN 2.516 nan 8.150 nan 0.000 0.412 337 S N -0.220 115.454 115.700 -0.043 0.000 2.671 337 S HA 0.900 5.378 4.470 0.014 0.000 0.277 337 S C -1.129 173.467 174.600 -0.007 0.000 1.165 337 S CA -0.485 57.704 58.200 -0.018 0.000 0.822 337 S CB 1.547 64.730 63.200 -0.028 0.000 1.150 337 S HN 2.264 nan 8.310 nan 0.000 0.479 338 I N 0.344 120.912 120.570 -0.003 0.000 2.731 338 I HA 0.542 4.721 4.170 0.014 0.000 0.289 338 I C -1.581 174.530 176.117 -0.010 0.000 1.399 338 I CA 0.207 61.505 61.300 -0.004 0.000 1.048 338 I CB 2.097 40.097 38.000 0.001 0.000 1.345 338 I HN 0.846 nan 8.210 nan 0.000 0.425 339 T N 6.761 121.303 114.554 -0.019 0.000 2.791 339 T HA 0.548 4.907 4.350 0.014 0.000 0.288 339 T C -0.012 174.669 174.700 -0.032 0.000 0.999 339 T CA -0.716 61.365 62.100 -0.032 0.000 0.952 339 T CB 0.924 69.768 68.868 -0.040 0.000 0.938 339 T HN 0.390 nan 8.240 nan 0.000 0.444 340 R N 2.176 122.657 120.500 -0.032 0.000 2.637 340 R HA 0.280 4.628 4.340 0.014 0.000 0.269 340 R C 0.707 176.976 176.300 -0.052 0.000 1.089 340 R CA -0.629 55.450 56.100 -0.034 0.000 1.177 340 R CB 0.731 31.018 30.300 -0.022 0.000 1.091 340 R HN 0.689 nan 8.270 nan 0.000 0.540 341 K N 1.113 121.480 120.400 -0.056 0.000 2.202 341 K HA 0.295 4.623 4.320 0.014 0.000 0.264 341 K C -2.324 174.207 176.600 -0.115 0.000 1.010 341 K CA -1.439 54.805 56.287 -0.073 0.000 0.940 341 K CB 0.172 32.635 32.500 -0.062 0.000 0.983 341 K HN 0.169 nan 8.250 nan 0.000 0.475 342 P HA 0.184 nan 4.420 nan 0.000 0.281 342 P C -0.913 176.199 177.300 -0.313 0.000 1.252 342 P CA -0.490 62.476 63.100 -0.224 0.000 0.778 342 P CB 0.976 32.578 31.700 -0.164 0.000 0.895 343 K N 1.472 121.511 120.400 -0.601 0.000 2.583 343 K HA 0.879 5.208 4.320 0.014 0.000 0.263 343 K C -0.334 175.839 176.600 -0.710 0.000 1.038 343 K CA -0.859 55.036 56.287 -0.653 0.000 1.031 343 K CB 1.212 33.280 32.500 -0.719 0.000 1.399 343 K HN 0.473 nan 8.250 nan 0.000 0.531 344 A N 0.451 123.052 122.820 -0.365 0.000 2.455 344 A HA 0.570 4.899 4.320 0.014 0.000 0.300 344 A C -2.074 175.739 177.584 0.382 0.000 1.040 344 A CA -0.544 51.492 52.037 -0.001 0.000 0.697 344 A CB 1.109 20.076 19.000 -0.055 0.000 1.265 344 A HN 0.617 nan 8.150 nan 0.000 0.407 345 Y N 1.431 121.937 120.300 0.344 0.000 2.433 345 Y HA 0.444 5.003 4.550 0.015 0.000 0.337 345 Y C 0.113 176.154 175.900 0.234 0.000 1.026 345 Y CA -0.215 58.061 58.100 0.292 0.000 1.037 345 Y CB 1.633 40.251 38.460 0.264 0.000 1.245 345 Y HN 0.895 nan 8.280 nan 0.000 0.443 346 Q N 4.963 124.529 119.800 -0.391 0.000 2.410 346 Q HA -0.255 4.094 4.340 0.014 0.000 0.369 346 Q C 1.168 177.278 176.000 0.183 0.000 1.342 346 Q CA 1.422 57.139 55.803 -0.142 0.000 1.133 346 Q CB -1.191 27.205 28.738 -0.571 0.000 1.288 346 Q HN 1.342 nan 8.270 nan 0.000 0.320 347 G N -0.075 108.913 108.800 0.313 0.000 2.196 347 G HA2 -0.333 3.635 3.960 0.014 0.000 0.268 347 G HA3 -0.333 3.635 3.960 0.014 0.000 0.268 347 G C -0.072 174.968 174.900 0.233 0.000 0.975 347 G CA 0.770 46.016 45.100 0.242 0.000 0.648 347 G HN 0.740 nan 8.290 nan 0.000 0.538 348 H N 0.266 119.394 119.070 0.097 0.000 2.679 348 H HA 0.461 5.025 4.556 0.014 0.000 0.367 348 H C -2.512 172.916 175.328 0.168 0.000 1.162 348 H CA -1.583 54.557 56.048 0.155 0.000 1.181 348 H CB 2.967 32.877 29.762 0.247 0.000 1.693 348 H HN 0.183 nan 8.280 nan 0.000 0.538 349 P HA 0.287 nan 4.420 nan 0.000 0.283 349 P C -1.225 176.236 177.300 0.267 0.000 1.271 349 P CA -0.548 62.628 63.100 0.127 0.000 0.841 349 P CB 1.327 33.037 31.700 0.016 0.000 1.122 350 F N -0.632 119.358 119.950 0.067 0.000 2.678 350 F HA 0.722 5.258 4.527 0.014 0.000 0.308 350 F C -1.549 174.256 175.800 0.007 0.000 1.118 350 F CA -1.326 56.701 58.000 0.045 0.000 0.959 350 F CB 0.860 39.889 39.000 0.047 0.000 1.305 350 F HN 0.157 nan 8.300 nan 0.000 0.443 351 I N 1.097 121.755 120.570 0.147 0.000 2.828 351 I HA 0.803 4.982 4.170 0.014 0.000 0.302 351 I C -1.322 174.855 176.117 0.100 0.000 1.101 351 I CA -1.583 59.740 61.300 0.039 0.000 1.031 351 I CB 2.022 39.984 38.000 -0.062 0.000 1.231 351 I HN 0.511 nan 8.210 nan 0.000 0.427 352 V N 2.883 122.843 119.914 0.078 0.000 2.417 352 V HA 0.427 4.556 4.120 0.014 0.000 0.291 352 V C -0.175 175.918 176.094 -0.001 0.000 1.024 352 V CA -0.481 61.857 62.300 0.063 0.000 0.861 352 V CB 1.459 33.346 31.823 0.107 0.000 0.985 352 V HN 0.755 nan 8.190 nan 0.000 0.436 353 E N 2.201 122.390 120.200 -0.019 0.000 2.222 353 E HA 0.876 5.235 4.350 0.014 0.000 0.267 353 E C -0.495 176.141 176.600 0.061 0.000 0.963 353 E CA -0.650 55.748 56.400 -0.003 0.000 0.837 353 E CB 2.265 31.937 29.700 -0.046 0.000 1.183 353 E HN 0.911 nan 8.360 nan 0.000 0.403 354 A N 0.813 123.661 122.820 0.047 0.000 2.589 354 A HA 0.798 5.126 4.320 0.014 0.000 0.296 354 A C -0.869 176.741 177.584 0.043 0.000 1.062 354 A CA -0.142 51.930 52.037 0.058 0.000 0.686 354 A CB 1.979 21.004 19.000 0.042 0.000 1.282 354 A HN 0.612 nan 8.150 nan 0.000 0.404 355 G N -0.766 108.065 108.800 0.052 0.000 2.692 355 G HA2 0.836 4.804 3.960 0.014 0.000 0.291 355 G HA3 0.836 4.804 3.960 0.014 0.000 0.291 355 G C -1.072 173.850 174.900 0.036 0.000 1.423 355 G CA 0.089 45.209 45.100 0.033 0.000 0.843 355 G HN 2.177 nan 8.290 nan 0.000 0.486 356 V N -2.726 117.201 119.914 0.021 0.000 2.932 356 V HA 0.971 5.100 4.120 0.014 0.000 0.307 356 V C -0.346 175.750 176.094 0.003 0.000 1.147 356 V CA -0.516 61.792 62.300 0.012 0.000 0.951 356 V CB 1.305 33.148 31.823 0.034 0.000 1.031 356 V HN 2.133 nan 8.190 nan 0.000 0.426 357 A N 3.843 126.647 122.820 -0.025 0.000 2.401 357 A HA 0.999 5.327 4.320 0.014 0.000 0.310 357 A C -1.488 176.142 177.584 0.078 0.000 1.075 357 A CA -0.585 51.446 52.037 -0.011 0.000 0.746 357 A CB 1.868 20.820 19.000 -0.080 0.000 1.277 357 A HN 1.766 nan 8.150 nan 0.000 0.425 358 F N 1.073 120.986 119.950 -0.062 0.000 2.581 358 F HA 0.626 5.162 4.527 0.014 0.000 0.311 358 F C 0.531 176.320 175.800 -0.018 0.000 1.113 358 F CA 0.502 58.476 58.000 -0.043 0.000 0.935 358 F CB 1.608 40.612 39.000 0.006 0.000 1.232 358 F HN 1.833 nan 8.300 nan 0.000 0.445 359 G N 2.888 111.177 108.800 -0.851 0.000 2.593 359 G HA2 0.322 4.290 3.960 0.014 0.000 0.237 359 G HA3 0.322 4.290 3.960 0.014 0.000 0.237 359 G C 0.823 175.537 174.900 -0.310 0.000 1.312 359 G CA 0.532 45.155 45.100 -0.795 0.000 0.896 359 G HN 2.443 nan 8.290 nan 0.000 0.574 360 G N -1.702 106.969 108.800 -0.215 0.000 2.620 360 G HA2 -0.150 3.818 3.960 0.014 0.000 0.315 360 G HA3 -0.150 3.818 3.960 0.014 0.000 0.315 360 G C 1.634 176.500 174.900 -0.057 0.000 1.179 360 G CA 2.151 47.194 45.100 -0.094 0.000 0.971 360 G HN 2.200 nan 8.290 nan 0.000 0.544 361 S N 0.652 116.343 115.700 -0.014 0.000 2.503 361 S HA 0.344 4.822 4.470 0.014 0.000 0.215 361 S C 1.272 175.895 174.600 0.039 0.000 1.003 361 S CA 0.295 58.507 58.200 0.020 0.000 0.910 361 S CB 0.080 63.310 63.200 0.050 0.000 0.790 361 S HN 0.543 nan 8.310 nan 0.000 0.514 362 I N 3.642 124.227 120.570 0.026 0.000 2.826 362 I HA 0.006 4.185 4.170 0.014 0.000 0.295 362 I C -2.472 173.640 176.117 -0.010 0.000 1.213 362 I CA -1.359 59.947 61.300 0.011 0.000 1.436 362 I CB -0.099 37.840 38.000 -0.102 0.000 1.348 362 I HN -0.042 nan 8.210 nan 0.000 0.570 363 P HA 0.051 nan 4.420 nan 0.000 0.267 363 P C -0.627 176.655 177.300 -0.031 0.000 1.205 363 P CA -0.210 62.888 63.100 -0.004 0.000 0.765 363 P CB 0.419 32.126 31.700 0.010 0.000 0.828 364 V N 3.993 123.887 119.914 -0.033 0.000 2.439 364 V HA 0.515 4.643 4.120 0.014 0.000 0.271 364 V C 1.113 177.162 176.094 -0.075 0.000 1.040 364 V CA 0.601 62.873 62.300 -0.046 0.000 1.002 364 V CB 0.071 31.878 31.823 -0.027 0.000 1.000 364 V HN 0.826 nan 8.190 nan 0.000 0.477 365 G N 3.455 112.173 108.800 -0.136 0.000 2.708 365 G HA2 0.567 4.536 3.960 0.014 0.000 0.289 365 G HA3 0.567 4.536 3.960 0.014 0.000 0.289 365 G C 0.125 174.842 174.900 -0.305 0.000 1.416 365 G CA -0.104 44.897 45.100 -0.166 0.000 0.829 365 G HN 0.695 nan 8.290 nan 0.000 0.480 366 E N -1.229 118.815 120.200 -0.261 0.000 2.435 366 E HA 0.154 4.513 4.350 0.014 0.000 0.195 366 E C 0.495 176.830 176.600 -0.442 0.000 1.029 366 E CA 0.691 56.902 56.400 -0.316 0.000 0.865 366 E CB 0.037 29.652 29.700 -0.142 0.000 0.833 366 E HN 0.647 nan 8.360 nan 0.000 0.510 367 E N 0.290 120.252 120.200 -0.395 0.000 2.413 367 E HA 0.432 4.790 4.350 0.014 0.000 0.277 367 E C -2.822 173.640 176.600 -0.230 0.000 0.958 367 E CA -2.688 53.544 56.400 -0.281 0.000 0.779 367 E CB 1.368 31.013 29.700 -0.092 0.000 1.278 367 E HN -0.172 nan 8.360 nan 0.000 0.456 368 P HA 0.308 nan 4.420 nan 0.000 0.276 368 P C -0.403 176.846 177.300 -0.084 0.000 1.244 368 P CA -0.419 62.608 63.100 -0.121 0.000 0.801 368 P CB 0.897 32.489 31.700 -0.180 0.000 1.006 369 I N 0.845 121.372 120.570 -0.071 0.000 2.396 369 I HA 0.234 4.413 4.170 0.014 0.000 0.292 369 I C -0.115 176.007 176.117 0.009 0.000 0.999 369 I CA -0.954 60.343 61.300 -0.005 0.000 1.310 369 I CB 1.506 39.495 38.000 -0.018 0.000 1.404 369 I HN -0.005 nan 8.210 nan 0.000 0.496 370 V N 7.297 127.268 119.914 0.095 0.000 2.376 370 V HA 0.349 4.478 4.120 0.014 0.000 0.287 370 V C -0.273 175.880 176.094 0.098 0.000 1.015 370 V CA -0.604 61.757 62.300 0.102 0.000 0.834 370 V CB 1.263 33.186 31.823 0.167 0.000 1.001 370 V HN 0.421 nan 8.190 nan 0.000 0.428 371 L N 5.473 126.735 121.223 0.065 0.000 2.264 371 L HA 0.608 4.957 4.340 0.014 0.000 0.289 371 L C 0.402 177.211 176.870 -0.101 0.000 1.044 371 L CA -0.160 54.667 54.840 -0.022 0.000 0.807 371 L CB 0.782 42.883 42.059 0.070 0.000 1.192 371 L HN 0.481 nan 8.230 nan 0.000 0.425 372 R N 2.405 122.751 120.500 -0.257 0.000 2.407 372 R HA 0.608 4.957 4.340 0.014 0.000 0.303 372 R C -1.485 174.517 176.300 -0.496 0.000 0.981 372 R CA -0.670 55.303 56.100 -0.211 0.000 0.905 372 R CB 1.336 31.578 30.300 -0.097 0.000 1.099 372 R HN 0.392 nan 8.270 nan 0.000 0.459 373 Y N 0.302 120.581 120.300 -0.034 0.000 2.354 373 Y HA 0.452 5.010 4.550 0.014 0.000 0.330 373 Y C -0.511 175.276 175.900 -0.187 0.000 1.011 373 Y CA -0.775 57.236 58.100 -0.150 0.000 1.099 373 Y CB 2.331 40.640 38.460 -0.252 0.000 1.179 373 Y HN 0.644 nan 8.280 nan 0.000 0.442 374 A N 3.199 126.014 122.820 -0.008 0.000 2.310 374 A HA 0.612 4.940 4.320 0.014 0.000 0.304 374 A C -0.158 177.450 177.584 0.041 0.000 1.231 374 A CA -0.779 51.270 52.037 0.021 0.000 0.799 374 A CB 0.165 19.174 19.000 0.014 0.000 1.162 374 A HN 0.857 nan 8.150 nan 0.000 0.486 375 N N 1.438 120.203 118.700 0.108 0.000 2.740 375 N HA -0.170 4.578 4.740 0.014 0.000 0.248 375 N C -0.049 175.509 175.510 0.079 0.000 1.062 375 N CA 1.556 54.709 53.050 0.171 0.000 0.704 375 N CB -1.285 37.299 38.487 0.163 0.000 0.968 375 N HN 0.928 nan 8.380 nan 0.000 0.547 376 K N -2.565 117.782 120.400 -0.088 0.000 3.281 376 K HA -0.218 4.110 4.320 0.014 0.000 0.295 376 K C -0.001 176.610 176.600 0.018 0.000 1.233 376 K CA 1.491 57.751 56.287 -0.046 0.000 0.866 376 K CB -1.610 30.937 32.500 0.078 0.000 1.265 376 K HN 0.732 nan 8.250 nan 0.000 0.482 377 I N -4.262 116.351 120.570 0.071 0.000 2.686 377 I HA 0.598 4.776 4.170 0.014 0.000 0.295 377 I C -2.888 173.331 176.117 0.170 0.000 1.114 377 I CA -3.015 58.362 61.300 0.129 0.000 1.038 377 I CB 2.383 40.468 38.000 0.143 0.000 1.238 377 I HN -0.321 nan 8.210 nan 0.000 0.420 378 P HA 0.383 nan 4.420 nan 0.000 0.275 378 P C -1.145 176.164 177.300 0.015 0.000 1.228 378 P CA -0.188 62.855 63.100 -0.094 0.000 0.786 378 P CB 0.692 32.344 31.700 -0.079 0.000 0.927 379 L N 3.205 124.378 121.223 -0.084 0.000 2.341 379 L HA 0.429 4.778 4.340 0.014 0.000 0.278 379 L C 0.997 177.868 176.870 0.002 0.000 1.005 379 L CA -0.688 54.167 54.840 0.025 0.000 0.818 379 L CB 1.563 43.620 42.059 -0.002 0.000 1.259 379 L HN 0.292 nan 8.230 nan 0.000 0.418 380 I N -0.039 120.582 120.570 0.084 0.000 3.443 380 I HA 0.092 4.270 4.170 0.014 0.000 0.277 380 I C 0.363 176.401 176.117 -0.131 0.000 1.169 380 I CA 0.393 61.673 61.300 -0.033 0.000 1.419 380 I CB -0.229 37.748 38.000 -0.038 0.000 1.331 380 I HN 0.379 nan 8.210 nan 0.000 0.458 381 Y N 2.726 122.972 120.300 -0.089 0.000 2.316 381 Y HA 0.264 4.822 4.550 0.014 0.000 0.331 381 Y C 0.172 176.018 175.900 -0.091 0.000 1.083 381 Y CA 0.279 58.310 58.100 -0.115 0.000 1.206 381 Y CB 0.649 39.038 38.460 -0.118 0.000 1.195 381 Y HN 0.195 nan 8.280 nan 0.000 0.497 382 D N -0.388 120.010 120.400 -0.003 0.000 3.102 382 D HA -0.217 4.432 4.640 0.014 0.000 0.210 382 D C 1.009 177.233 176.300 -0.126 0.000 1.077 382 D CA 1.059 55.030 54.000 -0.048 0.000 0.969 382 D CB -1.183 39.626 40.800 0.015 0.000 1.084 382 D HN 0.858 nan 8.370 nan 0.000 0.432 383 E N 0.848 120.932 120.200 -0.192 0.000 2.394 383 E HA -0.286 4.073 4.350 0.014 0.000 0.202 383 E C 1.361 177.693 176.600 -0.446 0.000 1.029 383 E CA 1.093 57.350 56.400 -0.239 0.000 0.855 383 E CB -0.055 29.477 29.700 -0.282 0.000 0.770 383 E HN 0.315 nan 8.360 nan 0.000 0.527 384 K N 0.911 121.016 120.400 -0.491 0.000 2.314 384 K HA 0.018 4.346 4.320 0.014 0.000 0.198 384 K C 1.531 177.987 176.600 -0.240 0.000 1.045 384 K CA 1.013 56.932 56.287 -0.613 0.000 0.988 384 K CB 0.217 32.451 32.500 -0.442 0.000 0.783 384 K HN 0.224 nan 8.250 nan 0.000 0.484 385 S N 0.446 116.073 115.700 -0.121 0.000 2.562 385 S HA 0.196 4.675 4.470 0.014 0.000 0.246 385 S C -0.563 174.042 174.600 0.008 0.000 1.056 385 S CA -0.776 57.407 58.200 -0.029 0.000 1.042 385 S CB -0.176 63.008 63.200 -0.026 0.000 0.822 385 S HN 0.079 nan 8.310 nan 0.000 0.465 386 D N 0.452 120.881 120.400 0.048 0.000 2.163 386 D HA 0.318 4.966 4.640 0.014 0.000 0.248 386 D C 1.045 177.396 176.300 0.084 0.000 1.035 386 D CA -0.483 53.552 54.000 0.059 0.000 0.872 386 D CB 1.953 42.805 40.800 0.088 0.000 1.183 386 D HN -0.063 nan 8.370 nan 0.000 0.445 387 V N 4.276 124.202 119.914 0.021 0.000 2.568 387 V HA -0.171 3.958 4.120 0.014 0.000 0.253 387 V C 1.596 177.709 176.094 0.032 0.000 1.072 387 V CA 1.743 64.049 62.300 0.009 0.000 1.084 387 V CB -0.557 31.238 31.823 -0.047 0.000 0.676 387 V HN 0.631 nan 8.190 nan 0.000 0.469 388 I N -1.087 119.516 120.570 0.055 0.000 2.235 388 I HA -0.166 4.013 4.170 0.014 0.000 0.241 388 I C 2.301 178.481 176.117 0.105 0.000 1.085 388 I CA 1.677 63.016 61.300 0.065 0.000 1.378 388 I CB -0.552 37.490 38.000 0.069 0.000 1.076 388 I HN 0.495 nan 8.210 nan 0.000 0.415 389 W N 3.248 124.544 121.300 -0.007 0.000 2.359 389 W HA -0.250 4.419 4.660 0.014 0.000 0.275 389 W C 2.276 178.805 176.519 0.017 0.000 1.217 389 W CA 1.668 59.017 57.345 0.007 0.000 1.196 389 W CB -0.052 29.405 29.460 -0.004 0.000 1.129 389 W HN 0.169 nan 8.180 nan 0.000 0.566 390 K N 0.314 120.793 120.400 0.131 0.000 1.965 390 K HA -0.185 4.144 4.320 0.014 0.000 0.214 390 K C 1.954 178.523 176.600 -0.051 0.000 1.042 390 K CA 2.211 58.525 56.287 0.044 0.000 0.950 390 K CB -0.729 31.808 32.500 0.062 0.000 0.733 390 K HN -0.063 nan 8.250 nan 0.000 0.441 391 V N 1.804 121.697 119.914 -0.035 0.000 2.250 391 V HA -0.292 3.836 4.120 0.014 0.000 0.253 391 V C 2.408 178.450 176.094 -0.088 0.000 1.065 391 V CA 2.254 64.519 62.300 -0.058 0.000 1.039 391 V CB -1.025 30.773 31.823 -0.041 0.000 0.647 391 V HN 0.527 nan 8.190 nan 0.000 0.446 392 V N -1.917 117.944 119.914 -0.088 0.000 3.380 392 V HA -0.024 4.105 4.120 0.014 0.000 0.268 392 V C 1.929 177.979 176.094 -0.074 0.000 1.168 392 V CA 2.073 64.348 62.300 -0.041 0.000 1.156 392 V CB -0.224 31.584 31.823 -0.025 0.000 0.785 392 V HN 0.664 nan 8.190 nan 0.000 0.487 393 E N -0.421 119.641 120.200 -0.230 0.000 2.340 393 E HA -0.030 4.328 4.350 0.014 0.000 0.198 393 E C 2.016 178.569 176.600 -0.077 0.000 0.961 393 E CA 0.282 56.562 56.400 -0.199 0.000 0.905 393 E CB 0.236 29.706 29.700 -0.384 0.000 0.884 393 E HN 0.656 nan 8.360 nan 0.000 0.491 394 E N 0.722 120.869 120.200 -0.088 0.000 2.150 394 E HA -0.124 4.234 4.350 0.014 0.000 0.193 394 E C 0.838 177.374 176.600 -0.107 0.000 0.985 394 E CA 0.180 56.538 56.400 -0.069 0.000 0.814 394 E CB -0.140 29.524 29.700 -0.060 0.000 0.752 394 E HN 0.133 nan 8.360 nan 0.000 0.466 395 L N 2.837 123.953 121.223 -0.178 0.000 2.525 395 L HA -0.034 4.314 4.340 0.014 0.000 0.278 395 L C -0.110 176.514 176.870 -0.411 0.000 1.218 395 L CA 0.233 54.861 54.840 -0.353 0.000 0.878 395 L CB 0.413 42.113 42.059 -0.598 0.000 1.127 395 L HN -0.224 nan 8.230 nan 0.000 0.492 396 D N 4.082 124.289 120.400 -0.321 0.000 2.422 396 D HA 0.041 4.689 4.640 0.014 0.000 0.227 396 D C 0.224 176.400 176.300 -0.207 0.000 1.190 396 D CA 0.081 53.961 54.000 -0.200 0.000 0.905 396 D CB 0.035 40.751 40.800 -0.141 0.000 1.034 396 D HN 0.561 nan 8.370 nan 0.000 0.507 397 W N 3.004 124.301 121.300 -0.005 0.000 3.077 397 W HA 0.090 4.760 4.660 0.016 0.000 0.245 397 W C 1.907 178.380 176.519 -0.078 0.000 1.316 397 W CA -0.285 57.041 57.345 -0.032 0.000 1.537 397 W CB 0.423 29.787 29.460 -0.159 0.000 1.131 397 W HN 0.340 nan 8.180 nan 0.000 0.695 398 K N -0.034 120.408 120.400 0.070 0.000 2.166 398 K HA 0.051 4.379 4.320 0.014 0.000 0.201 398 K C 1.733 178.271 176.600 -0.102 0.000 1.052 398 K CA 0.439 56.721 56.287 -0.009 0.000 0.969 398 K CB -0.132 32.355 32.500 -0.022 0.000 0.761 398 K HN 0.023 nan 8.250 nan 0.000 0.459 399 R N 0.238 120.603 120.500 -0.226 0.000 2.377 399 R HA -0.088 4.261 4.340 0.014 0.000 0.207 399 R C -0.207 175.646 176.300 -0.744 0.000 1.075 399 R CA 0.942 56.758 56.100 -0.473 0.000 1.035 399 R CB 0.033 29.980 30.300 -0.589 0.000 0.857 399 R HN 0.137 nan 8.270 nan 0.000 0.475 400 Y N -0.833 119.429 120.300 -0.063 0.000 2.705 400 Y HA 0.298 4.856 4.550 0.014 0.000 0.355 400 Y C 1.153 177.038 175.900 -0.025 0.000 1.039 400 Y CA -0.318 57.763 58.100 -0.032 0.000 1.233 400 Y CB 1.086 39.544 38.460 -0.003 0.000 1.103 400 Y HN 0.108 nan 8.280 nan 0.000 0.624 401 G N 1.445 110.260 108.800 0.024 0.000 5.186 401 G HA2 -0.424 3.544 3.960 0.014 0.000 0.291 401 G HA3 -0.424 3.544 3.960 0.014 0.000 0.291 401 G C 0.301 175.170 174.900 -0.051 0.000 1.394 401 G CA 0.271 45.356 45.100 -0.024 0.000 1.121 401 G HN 0.443 nan 8.290 nan 0.000 0.802 402 I N 2.779 123.293 120.570 -0.093 0.000 3.398 402 I HA -0.071 4.108 4.170 0.014 0.000 0.341 402 I C 1.570 177.639 176.117 -0.080 0.000 1.242 402 I CA 1.129 62.329 61.300 -0.166 0.000 1.442 402 I CB 0.205 38.006 38.000 -0.331 0.000 1.342 402 I HN 0.584 nan 8.210 nan 0.000 0.488 403 E N 2.502 122.677 120.200 -0.042 0.000 2.201 403 E HA 0.025 4.383 4.350 0.014 0.000 0.193 403 E C 0.853 177.470 176.600 0.029 0.000 0.957 403 E CA 0.205 56.602 56.400 -0.004 0.000 0.858 403 E CB 0.448 30.151 29.700 0.006 0.000 0.816 403 E HN 0.637 nan 8.360 nan 0.000 0.475 404 S N 0.472 116.208 115.700 0.060 0.000 2.632 404 S HA -0.017 4.462 4.470 0.014 0.000 0.267 404 S C 0.679 175.393 174.600 0.190 0.000 1.276 404 S CA -0.485 57.785 58.200 0.116 0.000 0.998 404 S CB 1.116 64.400 63.200 0.141 0.000 0.953 404 S HN 0.115 nan 8.310 nan 0.000 0.547 405 D N 0.896 121.389 120.400 0.155 0.000 2.085 405 D HA -0.013 4.636 4.640 0.014 0.000 0.199 405 D C 0.220 176.612 176.300 0.154 0.000 0.981 405 D CA 1.369 55.457 54.000 0.147 0.000 0.834 405 D CB 0.130 40.973 40.800 0.072 0.000 0.992 405 D HN 0.603 nan 8.370 nan 0.000 0.457 406 Q N -0.800 119.049 119.800 0.081 0.000 2.235 406 Q HA 0.491 4.840 4.340 0.014 0.000 0.256 406 Q C -1.079 174.957 176.000 0.061 0.000 0.951 406 Q CA -0.698 55.058 55.803 -0.079 0.000 0.890 406 Q CB 2.017 30.712 28.738 -0.072 0.000 1.279 406 Q HN 0.236 nan 8.270 nan 0.000 0.444 407 Y N -2.038 118.266 120.300 0.008 0.000 2.677 407 Y HA 0.375 4.934 4.550 0.016 0.000 0.334 407 Y C -1.702 174.220 175.900 0.036 0.000 1.196 407 Y CA -1.480 56.650 58.100 0.051 0.000 1.059 407 Y CB 1.000 39.490 38.460 0.049 0.000 1.315 407 Y HN 0.379 nan 8.280 nan 0.000 0.455 408 Q N 2.695 122.676 119.800 0.302 0.000 2.506 408 Q HA 0.551 4.900 4.340 0.014 0.000 0.242 408 Q C -0.949 175.209 176.000 0.265 0.000 1.060 408 Q CA -0.367 55.519 55.803 0.140 0.000 0.826 408 Q CB 1.757 30.490 28.738 -0.008 0.000 1.169 408 Q HN 0.745 nan 8.270 nan 0.000 0.521 409 M N 2.237 121.933 119.600 0.160 0.000 2.535 409 M HA 0.713 5.202 4.480 0.014 0.000 0.314 409 M C -1.451 174.772 176.300 -0.128 0.000 1.153 409 M CA -1.048 54.272 55.300 0.033 0.000 0.924 409 M CB 1.730 34.229 32.600 -0.168 0.000 1.710 409 M HN 0.381 nan 8.290 nan 0.000 0.451 410 V N 3.157 122.962 119.914 -0.183 0.000 2.823 410 V HA 0.785 4.913 4.120 0.014 0.000 0.312 410 V C -1.011 175.005 176.094 -0.130 0.000 1.072 410 V CA -0.852 61.309 62.300 -0.232 0.000 0.937 410 V CB 1.710 33.236 31.823 -0.494 0.000 1.013 410 V HN 0.670 nan 8.190 nan 0.000 0.430 411 V N 4.367 124.243 119.914 -0.063 0.000 2.577 411 V HA 0.544 4.672 4.120 0.014 0.000 0.303 411 V C -0.380 175.753 176.094 0.065 0.000 1.042 411 V CA -0.385 61.919 62.300 0.007 0.000 0.872 411 V CB 1.919 33.757 31.823 0.024 0.000 0.998 411 V HN 0.922 nan 8.190 nan 0.000 0.423 412 M N 5.981 125.639 119.600 0.097 0.000 2.181 412 M HA 0.665 5.154 4.480 0.014 0.000 0.323 412 M C -1.987 174.414 176.300 0.168 0.000 1.004 412 M CA -0.425 54.977 55.300 0.171 0.000 0.941 412 M CB 1.565 34.276 32.600 0.185 0.000 1.579 412 M HN 0.458 nan 8.290 nan 0.000 0.427 413 V N 5.986 126.021 119.914 0.201 0.000 2.409 413 V HA 0.372 4.501 4.120 0.014 0.000 0.290 413 V C -0.691 175.561 176.094 0.263 0.000 1.017 413 V CA -0.660 61.748 62.300 0.180 0.000 0.841 413 V CB 1.545 33.437 31.823 0.115 0.000 1.003 413 V HN 0.912 nan 8.190 nan 0.000 0.426 414 H N 5.055 124.208 119.070 0.138 0.000 2.457 414 H HA 0.783 5.349 4.556 0.015 0.000 0.335 414 H C -1.329 174.057 175.328 0.096 0.000 1.115 414 H CA -0.954 55.181 56.048 0.146 0.000 1.219 414 H CB 1.886 31.704 29.762 0.094 0.000 1.471 414 H HN 0.535 nan 8.280 nan 0.000 0.491 415 L N 6.678 128.285 121.223 0.639 0.000 2.409 415 L HA 0.467 4.815 4.340 0.014 0.000 0.272 415 L C -1.506 175.602 176.870 0.397 0.000 0.980 415 L CA -0.641 54.398 54.840 0.333 0.000 0.826 415 L CB 0.923 43.048 42.059 0.110 0.000 1.268 415 L HN 0.871 nan 8.230 nan 0.000 0.407 416 C N 1.994 121.436 119.300 0.238 0.000 2.880 416 C HA 1.000 5.469 4.460 0.014 0.000 0.320 416 C C -0.352 174.759 174.990 0.203 0.000 1.176 416 C CA -0.327 58.835 59.018 0.239 0.000 1.390 416 C CB 0.924 28.824 27.740 0.266 0.000 1.846 416 C HN 1.163 nan 8.230 nan 0.000 0.478 417 S N 0.383 116.203 115.700 0.200 0.000 2.655 417 S HA 0.660 5.138 4.470 0.014 0.000 0.266 417 S C 0.551 175.284 174.600 0.221 0.000 1.149 417 S CA 0.375 58.712 58.200 0.229 0.000 0.818 417 S CB 0.960 64.325 63.200 0.275 0.000 1.130 417 S HN 1.489 nan 8.310 nan 0.000 0.476 418 T N -0.216 114.510 114.554 0.286 0.000 3.107 418 T HA 0.389 4.747 4.350 0.014 0.000 0.249 418 T C 0.434 175.350 174.700 0.360 0.000 1.096 418 T CA 0.180 62.464 62.100 0.306 0.000 1.012 418 T CB -0.082 68.951 68.868 0.274 0.000 0.977 418 T HN 0.270 nan 8.240 nan 0.000 0.527 419 K N 2.086 122.665 120.400 0.299 0.000 2.920 419 K HA 0.316 4.645 4.320 0.014 0.000 0.175 419 K C -0.944 175.717 176.600 0.102 0.000 1.099 419 K CA -0.496 55.863 56.287 0.121 0.000 0.939 419 K CB 0.403 32.781 32.500 -0.204 0.000 1.148 419 K HN 0.273 nan 8.250 nan 0.000 0.613 420 I N 3.643 124.299 120.570 0.142 0.000 2.436 420 I HA 0.134 4.313 4.170 0.014 0.000 0.289 420 I C -2.055 174.133 176.117 0.119 0.000 1.083 420 I CA -2.105 59.248 61.300 0.089 0.000 1.372 420 I CB 0.244 38.366 38.000 0.204 0.000 1.408 420 I HN 0.022 nan 8.210 nan 0.000 0.516 421 P HA 0.230 nan 4.420 nan 0.000 0.275 421 P C -1.107 176.156 177.300 -0.061 0.000 1.276 421 P CA 0.099 63.174 63.100 -0.041 0.000 0.782 421 P CB -0.052 31.527 31.700 -0.200 0.000 0.851 422 Y N 1.581 121.844 120.300 -0.061 0.000 2.323 422 Y HA 0.232 4.790 4.550 0.013 0.000 0.331 422 Y C 1.942 177.822 175.900 -0.033 0.000 1.092 422 Y CA -0.390 57.680 58.100 -0.050 0.000 1.150 422 Y CB 1.857 40.283 38.460 -0.057 0.000 1.200 422 Y HN 0.291 nan 8.280 nan 0.000 0.472 423 K N 1.036 121.484 120.400 0.080 0.000 2.025 423 K HA -0.092 4.237 4.320 0.014 0.000 0.207 423 K C 0.738 177.375 176.600 0.062 0.000 1.049 423 K CA 1.233 57.547 56.287 0.044 0.000 0.933 423 K CB 0.123 32.633 32.500 0.016 0.000 0.714 423 K HN 0.592 nan 8.250 nan 0.000 0.438 424 S N -1.761 113.987 115.700 0.080 0.000 2.841 424 S HA 0.560 5.038 4.470 0.014 0.000 0.318 424 S C -1.461 173.186 174.600 0.080 0.000 1.127 424 S CA -0.455 57.787 58.200 0.069 0.000 0.883 424 S CB 1.449 64.682 63.200 0.056 0.000 1.271 424 S HN 0.265 nan 8.310 nan 0.000 0.567 425 A N 0.905 123.771 122.820 0.076 0.000 2.639 425 A HA 0.472 4.801 4.320 0.014 0.000 0.295 425 A C 1.112 178.762 177.584 0.111 0.000 1.443 425 A CA 0.367 52.461 52.037 0.095 0.000 1.117 425 A CB -1.855 17.207 19.000 0.103 0.000 1.098 425 A HN 1.898 nan 8.150 nan 0.000 0.552 426 G N 2.525 111.378 108.800 0.088 0.000 2.247 426 G HA2 -0.254 3.715 3.960 0.014 0.000 0.265 426 G HA3 -0.254 3.715 3.960 0.014 0.000 0.265 426 G C 0.362 175.320 174.900 0.097 0.000 0.861 426 G CA 0.750 45.889 45.100 0.065 0.000 1.289 426 G HN 0.824 nan 8.290 nan 0.000 0.403 427 K N 0.292 120.750 120.400 0.096 0.000 2.676 427 K HA 0.236 4.565 4.320 0.014 0.000 0.205 427 K C 0.743 177.407 176.600 0.105 0.000 1.084 427 K CA 0.029 56.366 56.287 0.084 0.000 1.057 427 K CB 0.795 33.334 32.500 0.065 0.000 0.791 427 K HN 0.616 nan 8.250 nan 0.000 0.484 428 E N 1.329 121.622 120.200 0.155 0.000 2.637 428 E HA -0.190 4.169 4.350 0.014 0.000 0.265 428 E C -1.146 175.523 176.600 0.116 0.000 1.073 428 E CA 0.749 57.254 56.400 0.175 0.000 0.778 428 E CB -1.076 28.719 29.700 0.159 0.000 1.362 428 E HN 0.460 nan 8.360 nan 0.000 0.413 429 S N -1.408 114.344 115.700 0.086 0.000 2.565 429 S HA 0.702 5.181 4.470 0.014 0.000 0.269 429 S C -0.129 174.394 174.600 -0.129 0.000 1.153 429 S CA -1.095 57.088 58.200 -0.028 0.000 0.835 429 S CB 1.307 64.502 63.200 -0.008 0.000 1.122 429 S HN 0.213 nan 8.310 nan 0.000 0.462 430 I N 1.528 121.987 120.570 -0.184 0.000 2.612 430 I HA 0.608 4.787 4.170 0.014 0.000 0.295 430 I C 0.794 176.820 176.117 -0.152 0.000 1.011 430 I CA -0.797 60.344 61.300 -0.266 0.000 1.326 430 I CB 1.193 39.038 38.000 -0.259 0.000 1.427 430 I HN 0.923 nan 8.210 nan 0.000 0.537 431 A N 3.890 126.613 122.820 -0.162 0.000 2.286 431 A HA 0.315 4.643 4.320 0.014 0.000 0.286 431 A C 0.287 177.806 177.584 -0.109 0.000 1.097 431 A CA -0.516 51.462 52.037 -0.098 0.000 0.821 431 A CB 0.267 19.223 19.000 -0.072 0.000 1.076 431 A HN 0.796 nan 8.150 nan 0.000 0.490 432 E N 1.203 121.363 120.200 -0.066 0.000 2.422 432 E HA 0.139 4.498 4.350 0.014 0.000 0.267 432 E C -0.731 175.831 176.600 -0.063 0.000 1.466 432 E CA -0.202 56.163 56.400 -0.058 0.000 1.767 432 E CB -0.018 29.667 29.700 -0.024 0.000 1.471 432 E HN 0.366 nan 8.360 nan 0.000 0.446 433 V N 2.412 122.255 119.914 -0.118 0.000 2.434 433 V HA -0.110 4.019 4.120 0.014 0.000 0.281 433 V C 1.733 177.772 176.094 -0.092 0.000 1.005 433 V CA 0.659 62.886 62.300 -0.122 0.000 1.089 433 V CB 0.612 32.234 31.823 -0.334 0.000 0.978 433 V HN 0.501 nan 8.190 nan 0.000 0.474 434 E N 4.737 124.930 120.200 -0.013 0.000 2.013 434 E HA -0.252 4.106 4.350 0.014 0.000 0.202 434 E C 1.819 178.424 176.600 0.008 0.000 1.018 434 E CA 2.057 58.458 56.400 0.002 0.000 0.834 434 E CB -0.073 29.645 29.700 0.029 0.000 0.770 434 E HN 0.835 nan 8.360 nan 0.000 0.459 435 N N 0.154 118.888 118.700 0.058 0.000 2.242 435 N HA -0.209 4.539 4.740 0.014 0.000 0.191 435 N C 2.034 177.587 175.510 0.072 0.000 1.005 435 N CA 0.877 53.991 53.050 0.106 0.000 0.877 435 N CB -0.087 38.523 38.487 0.206 0.000 0.983 435 N HN 0.261 nan 8.380 nan 0.000 0.439 436 I N 0.847 121.349 120.570 -0.114 0.000 2.206 436 I HA -0.220 3.959 4.170 0.014 0.000 0.239 436 I C 2.502 178.557 176.117 -0.104 0.000 1.078 436 I CA 0.866 62.002 61.300 -0.273 0.000 1.367 436 I CB -0.245 37.428 38.000 -0.545 0.000 1.078 436 I HN 0.174 nan 8.210 nan 0.000 0.413 437 E N 1.433 121.578 120.200 -0.092 0.000 2.187 437 E HA -0.294 4.064 4.350 0.014 0.000 0.199 437 E C 2.031 178.623 176.600 -0.013 0.000 1.004 437 E CA 1.615 57.985 56.400 -0.049 0.000 0.813 437 E CB 0.031 29.706 29.700 -0.042 0.000 0.736 437 E HN 0.343 nan 8.360 nan 0.000 0.468 438 K N -0.135 120.271 120.400 0.010 0.000 2.103 438 K HA -0.141 4.187 4.320 0.014 0.000 0.204 438 K C 2.090 178.714 176.600 0.040 0.000 1.052 438 K CA 1.334 57.635 56.287 0.024 0.000 0.945 438 K CB 0.003 32.524 32.500 0.035 0.000 0.722 438 K HN 0.108 nan 8.250 nan 0.000 0.443 439 E N 1.196 121.444 120.200 0.081 0.000 2.358 439 E HA -0.022 4.337 4.350 0.014 0.000 0.195 439 E C 1.625 178.269 176.600 0.073 0.000 1.010 439 E CA 0.449 56.912 56.400 0.106 0.000 0.856 439 E CB 0.035 29.873 29.700 0.230 0.000 0.795 439 E HN 0.213 nan 8.360 nan 0.000 0.504 440 I N -0.005 120.591 120.570 0.044 0.000 2.406 440 I HA -0.168 4.010 4.170 0.014 0.000 0.249 440 I C 2.271 178.389 176.117 0.002 0.000 1.122 440 I CA 0.675 61.988 61.300 0.022 0.000 1.431 440 I CB -0.135 37.864 38.000 -0.002 0.000 1.087 440 I HN 0.086 nan 8.210 nan 0.000 0.424 441 K N 1.542 121.936 120.400 -0.009 0.000 1.978 441 K HA -0.179 4.150 4.320 0.014 0.000 0.221 441 K C 1.654 178.232 176.600 -0.037 0.000 1.036 441 K CA 2.128 58.395 56.287 -0.033 0.000 0.996 441 K CB -0.282 32.198 32.500 -0.032 0.000 0.755 441 K HN 0.185 nan 8.250 nan 0.000 0.445 442 N N 0.199 118.884 118.700 -0.024 0.000 2.287 442 N HA -0.367 4.382 4.740 0.014 0.000 0.195 442 N C 1.750 177.242 175.510 -0.030 0.000 0.922 442 N CA 1.649 54.685 53.050 -0.024 0.000 0.929 442 N CB -0.431 38.053 38.487 -0.005 0.000 1.068 442 N HN 0.420 nan 8.380 nan 0.000 0.696 443 A N 0.815 123.627 122.820 -0.014 0.000 1.917 443 A HA -0.150 4.178 4.320 0.014 0.000 0.219 443 A C 2.227 179.795 177.584 -0.027 0.000 1.182 443 A CA 1.358 53.390 52.037 -0.009 0.000 0.633 443 A CB -0.739 18.269 19.000 0.013 0.000 0.819 443 A HN 0.237 nan 8.150 nan 0.000 0.448 444 L N -1.357 119.839 121.223 -0.045 0.000 2.027 444 L HA -0.188 4.161 4.340 0.014 0.000 0.206 444 L C 2.894 179.664 176.870 -0.166 0.000 1.074 444 L CA 1.621 56.416 54.840 -0.075 0.000 0.745 444 L CB -0.364 41.642 42.059 -0.088 0.000 0.898 444 L HN 0.412 nan 8.230 nan 0.000 0.433 445 M N -1.021 118.465 119.600 -0.190 0.000 2.082 445 M HA -0.278 4.211 4.480 0.014 0.000 0.258 445 M C 2.124 178.323 176.300 -0.168 0.000 1.069 445 M CA 1.713 56.864 55.300 -0.248 0.000 1.102 445 M CB -0.447 32.084 32.600 -0.115 0.000 1.336 445 M HN 0.192 nan 8.290 nan 0.000 0.404 446 E N -0.067 120.083 120.200 -0.082 0.000 2.401 446 E HA -0.152 4.207 4.350 0.014 0.000 0.199 446 E C 1.724 178.307 176.600 -0.028 0.000 1.023 446 E CA 1.304 57.680 56.400 -0.039 0.000 0.859 446 E CB 0.105 29.794 29.700 -0.018 0.000 0.780 446 E HN 0.537 nan 8.360 nan 0.000 0.523 447 V N -2.727 117.159 119.914 -0.047 0.000 2.581 447 V HA 0.169 4.297 4.120 0.014 0.000 0.240 447 V C 2.317 178.391 176.094 -0.033 0.000 1.054 447 V CA 0.805 63.102 62.300 -0.005 0.000 1.076 447 V CB -0.688 31.147 31.823 0.021 0.000 0.748 447 V HN 0.127 nan 8.190 nan 0.000 0.474 448 A N 2.192 124.918 122.820 -0.157 0.000 1.997 448 A HA -0.262 4.067 4.320 0.014 0.000 0.221 448 A C 2.387 179.820 177.584 -0.252 0.000 1.172 448 A CA 2.504 54.363 52.037 -0.297 0.000 0.645 448 A CB -0.708 17.765 19.000 -0.879 0.000 0.813 448 A HN 0.781 nan 8.150 nan 0.000 0.454 449 R N -0.827 119.570 120.500 -0.172 0.000 2.313 449 R HA 0.130 4.478 4.340 0.014 0.000 0.199 449 R C 1.393 177.724 176.300 0.051 0.000 0.958 449 R CA 1.028 57.162 56.100 0.056 0.000 1.047 449 R CB -0.099 30.268 30.300 0.113 0.000 0.955 449 R HN 0.446 nan 8.270 nan 0.000 0.481 450 K N 0.270 120.696 120.400 0.042 0.000 2.121 450 K HA 0.033 4.362 4.320 0.014 0.000 0.203 450 K C 1.799 178.421 176.600 0.037 0.000 1.041 450 K CA 0.418 56.757 56.287 0.086 0.000 0.969 450 K CB -0.164 32.436 32.500 0.166 0.000 0.799 450 K HN -0.000 nan 8.250 nan 0.000 0.456 451 L N 2.836 124.099 121.223 0.066 0.000 2.051 451 L HA -0.248 4.101 4.340 0.014 0.000 0.214 451 L C 2.265 179.060 176.870 -0.124 0.000 1.076 451 L CA 1.890 56.702 54.840 -0.047 0.000 0.758 451 L CB -0.399 41.659 42.059 -0.002 0.000 0.890 451 L HN 0.093 nan 8.230 nan 0.000 0.433 452 K N -1.095 119.287 120.400 -0.031 0.000 2.152 452 K HA -0.300 4.028 4.320 0.014 0.000 0.206 452 K C 2.160 178.733 176.600 -0.045 0.000 1.048 452 K CA 1.807 58.089 56.287 -0.008 0.000 0.933 452 K CB -0.170 32.391 32.500 0.102 0.000 0.721 452 K HN 0.480 nan 8.250 nan 0.000 0.447 453 Q N 0.086 119.854 119.800 -0.053 0.000 1.993 453 Q HA -0.243 4.106 4.340 0.014 0.000 0.202 453 Q C 1.971 177.900 176.000 -0.117 0.000 0.984 453 Q CA 2.151 57.916 55.803 -0.062 0.000 0.837 453 Q CB -0.663 28.061 28.738 -0.025 0.000 0.902 453 Q HN 0.529 nan 8.270 nan 0.000 0.423 454 Y N 0.600 120.664 120.300 -0.393 0.000 2.207 454 Y HA -0.184 4.375 4.550 0.015 0.000 0.287 454 Y C 1.506 177.260 175.900 -0.242 0.000 1.156 454 Y CA 1.596 59.427 58.100 -0.448 0.000 1.182 454 Y CB -0.113 37.683 38.460 -1.107 0.000 0.979 454 Y HN 0.342 nan 8.280 nan 0.000 0.521 455 L N -1.358 119.820 121.223 -0.074 0.000 2.627 455 L HA 0.293 4.641 4.340 0.014 0.000 0.232 455 L C 1.643 178.456 176.870 -0.096 0.000 1.150 455 L CA 1.332 56.145 54.840 -0.045 0.000 0.917 455 L CB -0.361 41.728 42.059 0.049 0.000 1.104 455 L HN 0.120 nan 8.230 nan 0.000 0.445 456 S N -0.879 114.746 115.700 -0.125 0.000 2.505 456 S HA 0.155 4.633 4.470 0.014 0.000 0.216 456 S C 1.480 176.004 174.600 -0.128 0.000 1.018 456 S CA -0.039 58.100 58.200 -0.101 0.000 0.911 456 S CB -0.011 63.145 63.200 -0.073 0.000 0.818 456 S HN 0.554 nan 8.310 nan 0.000 0.497 457 E N 0.816 120.901 120.200 -0.191 0.000 2.474 457 E HA 0.137 4.495 4.350 0.014 0.000 0.195 457 E C 1.248 177.697 176.600 -0.252 0.000 1.039 457 E CA 0.069 56.350 56.400 -0.199 0.000 0.881 457 E CB 0.339 29.919 29.700 -0.200 0.000 0.970 457 E HN 0.464 nan 8.360 nan 0.000 0.486 458 K N 0.976 121.209 120.400 -0.278 0.000 2.168 458 K HA 0.083 4.412 4.320 0.014 0.000 0.201 458 K C 2.048 178.572 176.600 -0.128 0.000 1.049 458 K CA 0.262 56.407 56.287 -0.237 0.000 0.974 458 K CB 0.342 32.707 32.500 -0.226 0.000 0.792 458 K HN -0.122 nan 8.250 nan 0.000 0.463 459 R N 0.439 120.878 120.500 -0.102 0.000 2.115 459 R HA -0.043 4.305 4.340 0.014 0.000 0.230 459 R C 2.155 178.409 176.300 -0.077 0.000 1.111 459 R CA 0.842 56.899 56.100 -0.072 0.000 0.976 459 R CB 0.051 30.317 30.300 -0.057 0.000 0.870 459 R HN -0.014 nan 8.270 nan 0.000 0.445 460 K N 1.023 121.369 120.400 -0.091 0.000 2.001 460 K HA -0.142 4.186 4.320 0.014 0.000 0.208 460 K C 1.834 178.384 176.600 -0.083 0.000 1.048 460 K CA 1.324 57.560 56.287 -0.084 0.000 0.932 460 K CB -0.106 32.342 32.500 -0.087 0.000 0.715 460 K HN 0.107 nan 8.250 nan 0.000 0.437 461 E N 0.742 120.887 120.200 -0.093 0.000 2.204 461 E HA -0.179 4.180 4.350 0.014 0.000 0.195 461 E C 1.731 178.289 176.600 -0.069 0.000 0.990 461 E CA 1.067 57.419 56.400 -0.081 0.000 0.821 461 E CB 0.215 29.861 29.700 -0.090 0.000 0.750 461 E HN 0.391 nan 8.360 nan 0.000 0.477 462 Q N -0.479 119.280 119.800 -0.069 0.000 2.398 462 Q HA -0.081 4.268 4.340 0.014 0.000 0.204 462 Q C 1.611 177.574 176.000 -0.061 0.000 0.932 462 Q CA 0.449 56.218 55.803 -0.056 0.000 0.916 462 Q CB 0.259 28.969 28.738 -0.048 0.000 1.024 462 Q HN 0.034 nan 8.270 nan 0.000 0.504 463 E N 0.893 121.052 120.200 -0.069 0.000 2.112 463 E HA -0.049 4.310 4.350 0.014 0.000 0.190 463 E C 1.625 178.167 176.600 -0.096 0.000 0.979 463 E CA 1.039 57.392 56.400 -0.078 0.000 0.814 463 E CB -0.016 29.638 29.700 -0.076 0.000 0.762 463 E HN 0.322 nan 8.360 nan 0.000 0.460 464 A N 1.101 123.866 122.820 -0.093 0.000 1.828 464 A HA -0.190 4.139 4.320 0.014 0.000 0.215 464 A C 2.010 179.532 177.584 -0.104 0.000 1.203 464 A CA 1.762 53.736 52.037 -0.105 0.000 0.614 464 A CB -0.565 18.384 19.000 -0.085 0.000 0.844 464 A HN 0.163 nan 8.150 nan 0.000 0.445 465 K N -0.556 119.798 120.400 -0.077 0.000 2.442 465 K HA -0.171 4.157 4.320 0.014 0.000 0.200 465 K C 1.934 178.492 176.600 -0.071 0.000 1.045 465 K CA 1.479 57.727 56.287 -0.064 0.000 0.937 465 K CB -0.093 32.380 32.500 -0.045 0.000 0.757 465 K HN 0.489 nan 8.250 nan 0.000 0.474 466 K N 0.748 121.097 120.400 -0.085 0.000 2.099 466 K HA -0.051 4.277 4.320 0.014 0.000 0.203 466 K C 1.585 178.112 176.600 -0.123 0.000 1.047 466 K CA 0.964 57.201 56.287 -0.085 0.000 0.963 466 K CB 0.300 32.755 32.500 -0.075 0.000 0.759 466 K HN -0.053 nan 8.250 nan 0.000 0.451 467 K N 0.544 120.838 120.400 -0.177 0.000 1.992 467 K HA -0.070 4.259 4.320 0.014 0.000 0.210 467 K C 1.853 178.272 176.600 -0.301 0.000 1.036 467 K CA 0.934 57.038 56.287 -0.304 0.000 0.946 467 K CB -0.455 31.793 32.500 -0.421 0.000 0.742 467 K HN -0.018 nan 8.250 nan 0.000 0.442 468 L N 1.997 123.060 121.223 -0.266 0.000 2.283 468 L HA -0.200 4.149 4.340 0.014 0.000 0.217 468 L C 1.820 178.644 176.870 -0.077 0.000 1.104 468 L CA 1.337 56.079 54.840 -0.164 0.000 0.772 468 L CB -0.347 41.643 42.059 -0.114 0.000 0.899 468 L HN 0.270 nan 8.230 nan 0.000 0.439 469 L N -1.483 119.690 121.223 -0.083 0.000 2.084 469 L HA 0.032 4.381 4.340 0.014 0.000 0.202 469 L C 2.482 179.323 176.870 -0.049 0.000 1.074 469 L CA 1.344 56.156 54.840 -0.046 0.000 0.757 469 L CB -0.484 41.549 42.059 -0.044 0.000 0.918 469 L HN 0.196 nan 8.230 nan 0.000 0.444 470 A N -0.708 122.050 122.820 -0.103 0.000 1.940 470 A HA -0.260 4.069 4.320 0.014 0.000 0.219 470 A C 2.055 179.490 177.584 -0.249 0.000 1.176 470 A CA 1.708 53.607 52.037 -0.230 0.000 0.631 470 A CB -1.058 17.767 19.000 -0.292 0.000 0.814 470 A HN 0.575 nan 8.150 nan 0.000 0.446 471 Y N -0.139 119.985 120.300 -0.293 0.000 2.181 471 Y HA -0.086 4.472 4.550 0.014 0.000 0.288 471 Y C 2.161 178.028 175.900 -0.054 0.000 1.146 471 Y CA 0.547 58.539 58.100 -0.179 0.000 1.164 471 Y CB -0.683 37.715 38.460 -0.103 0.000 0.982 471 Y HN 0.189 nan 8.280 nan 0.000 0.515 472 L N -0.235 121.059 121.223 0.118 0.000 2.349 472 L HA -0.263 4.085 4.340 0.014 0.000 0.220 472 L C 1.875 178.808 176.870 0.105 0.000 1.130 472 L CA 1.504 56.397 54.840 0.088 0.000 0.791 472 L CB -0.309 41.786 42.059 0.060 0.000 0.918 472 L HN 0.274 nan 8.230 nan 0.000 0.444 473 K N -1.732 118.759 120.400 0.152 0.000 2.308 473 K HA -0.026 4.303 4.320 0.014 0.000 0.197 473 K C 1.354 178.200 176.600 0.410 0.000 1.049 473 K CA 0.497 56.946 56.287 0.269 0.000 0.991 473 K CB 0.323 33.029 32.500 0.344 0.000 0.836 473 K HN 0.155 nan 8.250 nan 0.000 0.500 474 Y N 0.004 120.288 120.300 -0.026 0.000 2.458 474 Y HA 0.216 4.775 4.550 0.014 0.000 0.254 474 Y C 1.563 177.392 175.900 -0.119 0.000 1.120 474 Y CA -0.422 57.628 58.100 -0.083 0.000 1.282 474 Y CB 0.074 38.448 38.460 -0.142 0.000 1.109 474 Y HN -0.079 nan 8.280 nan 0.000 0.526 475 I N 0.967 121.567 120.570 0.050 0.000 3.226 475 I HA -0.015 4.163 4.170 0.014 0.000 0.277 475 I C -0.778 175.306 176.117 -0.056 0.000 1.243 475 I CA 0.013 61.295 61.300 -0.030 0.000 1.459 475 I CB -0.827 37.155 38.000 -0.030 0.000 1.093 475 I HN -0.037 nan 8.210 nan 0.000 0.453 476 P HA -0.070 nan 4.420 nan 0.000 0.219 476 P C 1.258 178.508 177.300 -0.083 0.000 1.154 476 P CA 1.304 64.344 63.100 -0.100 0.000 0.826 476 P CB 0.184 31.870 31.700 -0.024 0.000 0.795 477 E N 0.478 120.660 120.200 -0.031 0.000 2.015 477 E HA -0.093 4.265 4.350 0.014 0.000 0.191 477 E C 2.203 178.790 176.600 -0.022 0.000 0.991 477 E CA 1.434 57.822 56.400 -0.021 0.000 0.802 477 E CB -1.360 28.306 29.700 -0.057 0.000 0.759 477 E HN 0.185 nan 8.360 nan 0.000 0.447 478 V N -0.339 119.550 119.914 -0.042 0.000 2.720 478 V HA -0.171 3.958 4.120 0.014 0.000 0.256 478 V C 2.123 178.201 176.094 -0.027 0.000 1.082 478 V CA 1.849 64.132 62.300 -0.029 0.000 1.101 478 V CB -0.463 31.332 31.823 -0.046 0.000 0.693 478 V HN -0.018 nan 8.190 nan 0.000 0.479 479 S N 0.675 116.330 115.700 -0.075 0.000 2.344 479 S HA -0.158 4.320 4.470 0.014 0.000 0.217 479 S C 2.023 176.581 174.600 -0.071 0.000 1.033 479 S CA 1.928 60.051 58.200 -0.130 0.000 1.017 479 S CB -0.534 62.491 63.200 -0.291 0.000 0.941 479 S HN 0.749 nan 8.310 nan 0.000 0.430 480 R N 1.203 121.676 120.500 -0.045 0.000 2.097 480 R HA -0.142 4.207 4.340 0.014 0.000 0.236 480 R C 2.378 178.788 176.300 0.184 0.000 1.135 480 R CA 2.024 58.288 56.100 0.274 0.000 0.934 480 R CB -0.727 29.851 30.300 0.464 0.000 0.846 480 R HN 0.295 nan 8.270 nan 0.000 0.431 481 S N 1.052 116.829 115.700 0.128 0.000 2.369 481 S HA -0.201 4.278 4.470 0.014 0.000 0.225 481 S C 1.925 176.663 174.600 0.230 0.000 1.043 481 S CA 1.773 60.062 58.200 0.148 0.000 1.074 481 S CB -0.397 62.876 63.200 0.121 0.000 0.962 481 S HN 0.338 nan 8.310 nan 0.000 0.433 482 L N 0.695 122.022 121.223 0.172 0.000 2.349 482 L HA -0.142 4.207 4.340 0.014 0.000 0.220 482 L C 2.422 179.407 176.870 0.192 0.000 1.130 482 L CA 0.928 55.873 54.840 0.176 0.000 0.791 482 L CB -0.423 41.670 42.059 0.057 0.000 0.918 482 L HN 0.354 nan 8.230 nan 0.000 0.444 483 A N -1.132 121.787 122.820 0.165 0.000 1.935 483 A HA -0.112 4.217 4.320 0.014 0.000 0.214 483 A C 2.297 179.961 177.584 0.134 0.000 1.178 483 A CA 1.590 53.717 52.037 0.151 0.000 0.640 483 A CB -0.643 18.465 19.000 0.182 0.000 0.825 483 A HN 0.329 nan 8.150 nan 0.000 0.447 484 T N -0.266 114.355 114.554 0.111 0.000 2.737 484 T HA -0.169 4.190 4.350 0.014 0.000 0.269 484 T C 1.466 176.148 174.700 -0.031 0.000 1.040 484 T CA 1.658 63.761 62.100 0.006 0.000 1.142 484 T CB -0.487 68.339 68.868 -0.070 0.000 0.861 484 T HN 0.417 nan 8.240 nan 0.000 0.456 485 F N 0.295 120.258 119.950 0.021 0.000 2.216 485 F HA 0.007 4.542 4.527 0.014 0.000 0.300 485 F C 1.856 177.664 175.800 0.013 0.000 1.085 485 F CA 0.451 58.459 58.000 0.014 0.000 1.326 485 F CB -0.384 38.622 39.000 0.010 0.000 1.027 485 F HN 0.068 nan 8.300 nan 0.000 0.497 486 L N -0.095 121.238 121.223 0.184 0.000 1.882 486 L HA -0.001 4.348 4.340 0.014 0.000 0.222 486 L C 1.301 178.212 176.870 0.068 0.000 1.095 486 L CA 1.387 56.294 54.840 0.112 0.000 0.794 486 L CB -1.198 40.914 42.059 0.088 0.000 0.886 486 L HN -0.041 nan 8.230 nan 0.000 0.429 487 A N -1.176 121.673 122.820 0.047 0.000 2.409 487 A HA 0.324 4.652 4.320 0.014 0.000 0.267 487 A C 1.194 178.781 177.584 0.005 0.000 1.127 487 A CA 0.298 52.350 52.037 0.024 0.000 0.795 487 A CB 0.293 19.305 19.000 0.020 0.000 1.061 487 A HN 0.484 nan 8.150 nan 0.000 0.502 488 S N 2.566 118.262 115.700 -0.006 0.000 2.414 488 S HA 0.052 4.531 4.470 0.014 0.000 0.227 488 S C 1.277 175.860 174.600 -0.029 0.000 1.022 488 S CA 0.575 58.758 58.200 -0.029 0.000 0.958 488 S CB -0.269 62.915 63.200 -0.027 0.000 0.797 488 S HN 1.093 nan 8.310 nan 0.000 0.493 489 G N 1.859 110.649 108.800 -0.017 0.000 2.441 489 G HA2 0.137 4.106 3.960 0.014 0.000 0.243 489 G HA3 0.137 4.106 3.960 0.014 0.000 0.243 489 G C 0.105 174.993 174.900 -0.020 0.000 1.281 489 G CA -0.528 44.561 45.100 -0.018 0.000 0.854 489 G HN 0.225 nan 8.290 nan 0.000 0.560 490 N N 0.804 119.489 118.700 -0.025 0.000 2.581 490 N HA 0.012 4.760 4.740 0.014 0.000 0.230 490 N C 1.098 176.591 175.510 -0.028 0.000 1.310 490 N CA 0.178 53.210 53.050 -0.030 0.000 0.886 490 N CB 0.336 38.803 38.487 -0.033 0.000 1.205 490 N HN 0.415 nan 8.380 nan 0.000 0.488 491 K N -0.179 120.209 120.400 -0.020 0.000 2.380 491 K HA 0.169 4.498 4.320 0.014 0.000 0.200 491 K C 1.232 177.824 176.600 -0.013 0.000 1.201 491 K CA 0.388 56.665 56.287 -0.017 0.000 0.916 491 K CB 0.415 32.908 32.500 -0.011 0.000 1.187 491 K HN -0.101 nan 8.250 nan 0.000 0.498 492 E N 1.165 121.363 120.200 -0.003 0.000 2.358 492 E HA -0.040 4.318 4.350 0.014 0.000 0.195 492 E C 1.579 178.189 176.600 0.017 0.000 1.010 492 E CA 0.476 56.883 56.400 0.012 0.000 0.856 492 E CB -0.299 29.415 29.700 0.023 0.000 0.795 492 E HN 0.336 nan 8.360 nan 0.000 0.504 493 L N -0.735 120.484 121.223 -0.006 0.000 2.040 493 L HA -0.290 4.058 4.340 0.014 0.000 0.228 493 L C 2.120 178.964 176.870 -0.044 0.000 1.092 493 L CA 2.392 57.217 54.840 -0.025 0.000 0.805 493 L CB -1.480 40.534 42.059 -0.074 0.000 0.905 493 L HN 0.163 nan 8.230 nan 0.000 0.443 494 V N -3.911 115.954 119.914 -0.082 0.000 3.541 494 V HA 0.060 4.189 4.120 0.014 0.000 0.267 494 V C 2.253 178.371 176.094 0.039 0.000 1.213 494 V CA 1.097 63.334 62.300 -0.106 0.000 1.149 494 V CB 0.064 31.810 31.823 -0.129 0.000 0.822 494 V HN 0.599 nan 8.190 nan 0.000 0.462 495 S N -0.012 115.719 115.700 0.051 0.000 2.412 495 S HA 0.033 4.511 4.470 0.014 0.000 0.223 495 S C 2.016 176.671 174.600 0.092 0.000 1.048 495 S CA 0.401 58.640 58.200 0.064 0.000 0.954 495 S CB -0.071 63.150 63.200 0.035 0.000 0.840 495 S HN 0.517 nan 8.310 nan 0.000 0.503 496 K N 0.499 120.958 120.400 0.099 0.000 2.057 496 K HA -0.024 4.304 4.320 0.014 0.000 0.206 496 K C 1.640 178.327 176.600 0.144 0.000 1.050 496 K CA 0.805 57.153 56.287 0.101 0.000 0.935 496 K CB -0.996 31.558 32.500 0.090 0.000 0.715 496 K HN 0.440 nan 8.250 nan 0.000 0.439 497 Y N 2.539 122.850 120.300 0.019 0.000 1.740 497 Y HA -0.415 4.144 4.550 0.014 0.000 0.194 497 Y C 2.555 178.467 175.900 0.020 0.000 1.024 497 Y CA 2.437 60.549 58.100 0.020 0.000 0.930 497 Y CB -0.795 37.674 38.460 0.015 0.000 0.802 497 Y HN 0.201 nan 8.280 nan 0.000 0.571 498 Q N -0.267 119.641 119.800 0.179 0.000 2.124 498 Q HA -0.205 4.144 4.340 0.014 0.000 0.202 498 Q C 1.626 177.638 176.000 0.019 0.000 0.977 498 Q CA 1.595 57.432 55.803 0.058 0.000 0.850 498 Q CB -0.486 28.320 28.738 0.114 0.000 0.901 498 Q HN 0.802 nan 8.270 nan 0.000 0.429 499 N N -0.004 118.718 118.700 0.037 0.000 2.626 499 N HA -0.138 4.610 4.740 0.014 0.000 0.193 499 N C 0.368 175.879 175.510 0.002 0.000 1.213 499 N CA 0.894 53.953 53.050 0.014 0.000 0.914 499 N CB 0.210 38.709 38.487 0.019 0.000 0.994 499 N HN 0.294 nan 8.380 nan 0.000 0.447 500 E N -0.619 119.578 120.200 -0.005 0.000 2.665 500 E HA 0.224 4.583 4.350 0.014 0.000 0.225 500 E C 1.394 177.977 176.600 -0.028 0.000 0.922 500 E CA -0.405 55.991 56.400 -0.007 0.000 1.242 500 E CB -0.409 29.293 29.700 0.003 0.000 1.197 500 E HN 0.184 nan 8.360 nan 0.000 0.581 501 I N 1.768 122.296 120.570 -0.071 0.000 2.090 501 I HA -0.284 3.895 4.170 0.014 0.000 0.236 501 I C 2.181 178.287 176.117 -0.019 0.000 1.064 501 I CA 2.103 63.346 61.300 -0.094 0.000 1.324 501 I CB -0.316 37.592 38.000 -0.154 0.000 1.044 501 I HN 0.304 nan 8.210 nan 0.000 0.399 502 S N 0.063 115.760 115.700 -0.004 0.000 2.423 502 S HA -0.224 4.254 4.470 0.014 0.000 0.231 502 S C 1.757 176.393 174.600 0.060 0.000 1.014 502 S CA 1.323 59.540 58.200 0.027 0.000 0.965 502 S CB -0.325 62.880 63.200 0.009 0.000 0.785 502 S HN 0.407 nan 8.310 nan 0.000 0.495 503 E N 2.355 122.577 120.200 0.036 0.000 2.031 503 E HA -0.003 4.355 4.350 0.014 0.000 0.193 503 E C 2.146 178.882 176.600 0.225 0.000 0.994 503 E CA 1.701 58.147 56.400 0.076 0.000 0.800 503 E CB -1.304 28.415 29.700 0.032 0.000 0.752 503 E HN 0.494 nan 8.360 nan 0.000 0.447 504 G N 1.334 110.206 108.800 0.120 0.000 2.545 504 G HA2 -0.303 3.666 3.960 0.014 0.000 0.217 504 G HA3 -0.303 3.666 3.960 0.014 0.000 0.217 504 G C 1.671 176.647 174.900 0.127 0.000 1.218 504 G CA 1.235 46.393 45.100 0.097 0.000 0.787 504 G HN 0.334 nan 8.290 nan 0.000 0.571 505 L N -0.044 121.245 121.223 0.110 0.000 2.082 505 L HA -0.266 4.082 4.340 0.014 0.000 0.223 505 L C 2.737 179.698 176.870 0.151 0.000 1.086 505 L CA 2.406 57.315 54.840 0.116 0.000 0.793 505 L CB -0.580 41.538 42.059 0.098 0.000 0.896 505 L HN 0.490 nan 8.230 nan 0.000 0.441 506 F N 0.652 120.612 119.950 0.016 0.000 2.186 506 F HA -0.183 4.352 4.527 0.014 0.000 0.299 506 F C 2.351 178.163 175.800 0.019 0.000 1.090 506 F CA 1.293 59.302 58.000 0.015 0.000 1.307 506 F CB -0.277 38.728 39.000 0.008 0.000 1.019 506 F HN -0.217 nan 8.300 nan 0.000 0.489 507 K N 0.615 120.728 120.400 -0.479 0.000 2.520 507 K HA -0.081 4.248 4.320 0.014 0.000 0.197 507 K C 1.504 177.936 176.600 -0.279 0.000 1.044 507 K CA 0.772 56.723 56.287 -0.560 0.000 0.938 507 K CB -0.381 32.025 32.500 -0.156 0.000 0.767 507 K HN 0.340 nan 8.250 nan 0.000 0.481 508 L N 0.081 121.218 121.223 -0.144 0.000 2.249 508 L HA 0.082 4.431 4.340 0.014 0.000 0.207 508 L C 1.299 178.118 176.870 -0.085 0.000 1.090 508 L CA 0.848 55.668 54.840 -0.032 0.000 0.802 508 L CB -0.734 41.379 42.059 0.090 0.000 0.947 508 L HN 0.226 nan 8.230 nan 0.000 0.453 509 I N -3.352 117.147 120.570 -0.118 0.000 3.472 509 I HA 0.028 4.207 4.170 0.014 0.000 0.313 509 I C 1.997 178.032 176.117 -0.138 0.000 1.173 509 I CA 0.467 61.707 61.300 -0.100 0.000 1.198 509 I CB -1.032 36.939 38.000 -0.049 0.000 0.992 509 I HN -0.080 nan 8.210 nan 0.000 0.538 510 S N 1.875 117.479 115.700 -0.160 0.000 2.345 510 S HA -0.117 4.361 4.470 0.014 0.000 0.220 510 S C 2.091 176.637 174.600 -0.089 0.000 1.031 510 S CA 1.610 59.730 58.200 -0.134 0.000 0.996 510 S CB -0.049 63.076 63.200 -0.124 0.000 0.882 510 S HN 0.703 nan 8.310 nan 0.000 0.445 511 K N 0.867 121.218 120.400 -0.083 0.000 2.020 511 K HA 0.136 4.464 4.320 0.014 0.000 0.206 511 K C -0.021 176.535 176.600 -0.072 0.000 1.038 511 K CA 0.876 57.118 56.287 -0.075 0.000 0.947 511 K CB -0.263 32.185 32.500 -0.085 0.000 0.744 511 K HN 0.084 nan 8.250 nan 0.000 0.442 512 K N 0.694 121.047 120.400 -0.080 0.000 2.378 512 K HA 0.420 4.749 4.320 0.014 0.000 0.252 512 K C -1.295 175.273 176.600 -0.055 0.000 0.931 512 K CA -0.529 55.717 56.287 -0.069 0.000 0.794 512 K CB 1.973 34.424 32.500 -0.082 0.000 1.181 512 K HN -0.092 nan 8.250 nan 0.000 0.425 513 L N 2.828 124.028 121.223 -0.039 0.000 2.255 513 L HA 0.455 4.804 4.340 0.014 0.000 0.289 513 L C -0.977 175.883 176.870 -0.017 0.000 1.046 513 L CA 0.224 55.051 54.840 -0.022 0.000 0.816 513 L CB 0.567 42.619 42.059 -0.012 0.000 1.197 513 L HN 0.544 nan 8.230 nan 0.000 0.427 514 D N 2.259 122.653 120.400 -0.011 0.000 2.836 514 D HA 0.328 4.977 4.640 0.014 0.000 0.215 514 D C -1.632 174.671 176.300 0.005 0.000 1.255 514 D CA -0.403 53.594 54.000 -0.006 0.000 0.822 514 D CB 2.399 43.190 40.800 -0.016 0.000 1.656 514 D HN 0.113 nan 8.370 nan 0.000 0.511 515 L N 4.395 125.624 121.223 0.010 0.000 2.276 515 L HA 0.540 4.889 4.340 0.014 0.000 0.286 515 L C -1.228 175.649 176.870 0.012 0.000 1.024 515 L CA -0.533 54.317 54.840 0.016 0.000 0.826 515 L CB 0.503 42.574 42.059 0.019 0.000 1.211 515 L HN 0.406 nan 8.230 nan 0.000 0.422 516 I N 2.505 123.083 120.570 0.013 0.000 2.499 516 I HA 0.500 4.678 4.170 0.014 0.000 0.288 516 I C -1.121 175.005 176.117 0.015 0.000 1.048 516 I CA -0.805 60.501 61.300 0.011 0.000 1.062 516 I CB 1.810 39.812 38.000 0.004 0.000 1.238 516 I HN 0.427 nan 8.210 nan 0.000 0.426 517 N N 6.516 125.224 118.700 0.014 0.000 2.479 517 N HA 0.504 5.252 4.740 0.014 0.000 0.261 517 N C -1.096 174.423 175.510 0.015 0.000 0.979 517 N CA -0.232 52.828 53.050 0.017 0.000 0.930 517 N CB 2.801 41.299 38.487 0.017 0.000 1.172 517 N HN 0.804 nan 8.380 nan 0.000 0.499 518 I N 2.629 123.209 120.570 0.017 0.000 2.411 518 I HA 0.275 4.453 4.170 0.014 0.000 0.284 518 I C -0.608 175.520 176.117 0.019 0.000 1.012 518 I CA -0.403 60.907 61.300 0.016 0.000 1.119 518 I CB 0.437 38.445 38.000 0.014 0.000 1.261 518 I HN 0.440 nan 8.210 nan 0.000 0.448 519 E N 0.000 120.210 120.200 0.017 0.000 2.725 519 E HA 0.000 4.359 4.350 0.014 0.000 0.291 519 E CA 0.000 56.411 56.400 0.018 0.000 0.976 519 E CB 0.000 29.711 29.700 0.018 0.000 0.812 519 E HN 0.000 nan 8.360 nan 0.000 0.440