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 3gwp_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXLESTKQFL KKYNINDRVL KLYETAXNDI QNQFKILDDI REFNQLKVLN DATA SEQUENCE AFQEERISEA HFTNSSGYGY GDIGRDSLDA VYARVFNTES ALVRPHFVNG DATA SEQUENCE THALGAALFG NLRPGNTXLS VCGEPYDTLH DVIGITENSN XGSLKEFGIN DATA SEQUENCE YKQVDLKEDG KPNLEEIEKV LKEDESITLV HIQRSTXXXW RRALLIEDIK DATA SEQUENCE SIVDCVKNIR KDIICFVDNC YGEFXDTKEP TDVGADLIAG SLIXNIGGGI DATA SEQUENCE APTGGYLAGT KDCIEKTSYR LTVPGIGGEC GSTFGVVRSX YQGLFLAPHI DATA SEQUENCE SXEALKGAIL CSRIXELAGF EVXPKYDEKR SDIIQSIKFN DKDKLIEFCK DATA SEQUENCE GIQTGSPIDS FVSCEPWDXX XXXDQVIXAA GAFIQGSSIE LSADAPIREP DATA SEQUENCE YIAYLQGGLT FDHAKIGILI ALSRIV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.945 174.900 0.074 0.000 0.946 0 G CA 0.000 45.136 45.100 0.060 0.000 0.502 3 E N 0.299 120.529 120.200 0.050 0.000 2.110 3 E HA -0.187 4.164 4.350 0.002 0.000 0.193 3 E C 1.819 178.458 176.600 0.065 0.000 0.988 3 E CA 1.965 58.396 56.400 0.052 0.000 0.804 3 E CB -0.425 29.301 29.700 0.043 0.000 0.745 3 E HN 0.784 nan 8.360 nan 0.000 0.458 4 S N -0.108 115.634 115.700 0.071 0.000 2.399 4 S HA -0.166 4.305 4.470 0.002 0.000 0.231 4 S C 2.295 176.980 174.600 0.142 0.000 1.022 4 S CA 1.741 60.001 58.200 0.100 0.000 0.983 4 S CB -0.603 62.653 63.200 0.094 0.000 0.803 4 S HN 0.538 nan 8.310 nan 0.000 0.480 5 T N 3.563 118.175 114.554 0.097 0.000 2.701 5 T HA -0.073 4.278 4.350 0.002 0.000 0.263 5 T C 1.873 176.645 174.700 0.119 0.000 1.040 5 T CA 1.659 63.809 62.100 0.083 0.000 1.147 5 T CB -0.360 68.519 68.868 0.019 0.000 0.865 5 T HN 0.778 nan 8.240 nan 0.000 0.426 6 K N 1.115 121.566 120.400 0.086 0.000 2.211 6 K HA -0.091 4.230 4.320 0.002 0.000 0.203 6 K C 2.264 178.925 176.600 0.102 0.000 1.050 6 K CA 1.147 57.483 56.287 0.080 0.000 0.945 6 K CB -0.154 32.381 32.500 0.058 0.000 0.732 6 K HN 0.186 nan 8.250 nan 0.000 0.451 7 Q N 0.605 120.470 119.800 0.109 0.000 2.123 7 Q HA -0.047 4.294 4.340 0.002 0.000 0.199 7 Q C 1.650 177.718 176.000 0.113 0.000 0.966 7 Q CA 1.112 56.967 55.803 0.087 0.000 0.845 7 Q CB -0.228 28.549 28.738 0.066 0.000 0.907 7 Q HN 0.388 nan 8.270 nan 0.000 0.439 8 F N -0.051 119.920 119.950 0.035 0.000 2.113 8 F HA -0.076 4.453 4.527 0.002 0.000 0.297 8 F C 1.534 177.391 175.800 0.094 0.000 1.103 8 F CA 1.165 59.196 58.000 0.051 0.000 1.248 8 F CB -0.153 38.887 39.000 0.067 0.000 0.999 8 F HN 0.071 nan 8.300 nan 0.000 0.475 9 L N 0.376 121.839 121.223 0.401 0.000 2.187 9 L HA -0.248 4.094 4.340 0.002 0.000 0.213 9 L C 2.724 179.735 176.870 0.234 0.000 1.100 9 L CA 1.505 56.551 54.840 0.343 0.000 0.765 9 L CB -1.252 40.903 42.059 0.160 0.000 0.904 9 L HN 0.202 nan 8.230 nan 0.000 0.437 10 K N 0.833 121.308 120.400 0.125 0.000 2.152 10 K HA -0.210 4.111 4.320 0.002 0.000 0.206 10 K C 2.385 178.987 176.600 0.002 0.000 1.048 10 K CA 1.931 58.250 56.287 0.054 0.000 0.933 10 K CB -1.276 31.236 32.500 0.020 0.000 0.721 10 K HN 0.475 nan 8.250 nan 0.000 0.447 11 K N -0.067 120.291 120.400 -0.070 0.000 2.211 11 K HA -0.088 4.233 4.320 0.002 0.000 0.204 11 K C 1.790 178.218 176.600 -0.286 0.000 1.047 11 K CA 1.580 57.721 56.287 -0.243 0.000 0.935 11 K CB -0.831 31.402 32.500 -0.445 0.000 0.728 11 K HN 0.778 nan 8.250 nan 0.000 0.452 12 Y N 0.202 120.517 120.300 0.025 0.000 2.537 12 Y HA 0.194 4.746 4.550 0.002 0.000 0.303 12 Y C 0.974 176.880 175.900 0.010 0.000 1.176 12 Y CA -0.285 57.829 58.100 0.023 0.000 1.273 12 Y CB -0.151 38.330 38.460 0.035 0.000 1.110 12 Y HN 0.485 nan 8.280 nan 0.000 0.518 13 N N 0.721 119.477 118.700 0.093 0.000 2.741 13 N HA -0.243 4.499 4.740 0.002 0.000 0.250 13 N C -0.755 174.800 175.510 0.074 0.000 1.115 13 N CA 0.404 53.493 53.050 0.064 0.000 0.724 13 N CB -1.415 37.104 38.487 0.052 0.000 1.090 13 N HN 0.451 nan 8.380 nan 0.000 0.558 14 I N 1.395 122.021 120.570 0.092 0.000 2.363 14 I HA 0.049 4.220 4.170 0.002 0.000 0.292 14 I C 0.890 177.041 176.117 0.057 0.000 1.075 14 I CA -0.564 60.779 61.300 0.071 0.000 1.333 14 I CB 0.214 38.254 38.000 0.067 0.000 1.415 14 I HN 0.269 nan 8.210 nan 0.000 0.502 15 N N 4.819 123.551 118.700 0.053 0.000 2.413 15 N HA 0.130 4.871 4.740 0.002 0.000 0.266 15 N C 0.180 175.719 175.510 0.050 0.000 1.238 15 N CA -0.604 52.474 53.050 0.047 0.000 0.972 15 N CB 0.582 39.096 38.487 0.045 0.000 1.210 15 N HN 0.308 nan 8.380 nan 0.000 0.547 16 D N -0.865 119.562 120.400 0.046 0.000 2.317 16 D HA -0.014 4.627 4.640 0.002 0.000 0.211 16 D C 1.458 177.790 176.300 0.053 0.000 0.966 16 D CA 0.444 54.473 54.000 0.049 0.000 0.876 16 D CB 0.120 40.944 40.800 0.040 0.000 0.927 16 D HN 0.366 nan 8.370 nan 0.000 0.519 17 R N 0.593 121.123 120.500 0.051 0.000 2.062 17 R HA -0.031 4.310 4.340 0.002 0.000 0.231 17 R C 2.407 178.749 176.300 0.069 0.000 1.136 17 R CA 0.478 56.610 56.100 0.053 0.000 0.948 17 R CB -1.338 28.993 30.300 0.051 0.000 0.845 17 R HN 0.144 nan 8.270 nan 0.000 0.430 18 V N 1.733 121.695 119.914 0.079 0.000 2.358 18 V HA -0.178 3.944 4.120 0.002 0.000 0.246 18 V C 2.405 178.570 176.094 0.119 0.000 1.047 18 V CA 1.326 63.685 62.300 0.098 0.000 1.035 18 V CB -0.545 31.331 31.823 0.088 0.000 0.658 18 V HN 0.094 nan 8.190 nan 0.000 0.452 19 L N 1.067 122.349 121.223 0.099 0.000 2.056 19 L HA -0.101 4.240 4.340 0.002 0.000 0.207 19 L C 2.614 179.588 176.870 0.174 0.000 1.078 19 L CA 2.694 57.612 54.840 0.129 0.000 0.749 19 L CB -0.951 41.157 42.059 0.082 0.000 0.901 19 L HN 0.335 nan 8.230 nan 0.000 0.433 20 K N -0.884 119.581 120.400 0.108 0.000 2.097 20 K HA -0.096 4.226 4.320 0.002 0.000 0.205 20 K C 1.988 178.625 176.600 0.063 0.000 1.050 20 K CA 1.613 57.945 56.287 0.075 0.000 0.938 20 K CB -1.285 31.243 32.500 0.047 0.000 0.718 20 K HN 0.356 nan 8.250 nan 0.000 0.442 21 L N -0.337 120.934 121.223 0.080 0.000 2.093 21 L HA 0.001 4.342 4.340 0.002 0.000 0.208 21 L C 2.475 179.389 176.870 0.074 0.000 1.085 21 L CA 1.909 56.787 54.840 0.063 0.000 0.755 21 L CB -0.522 41.585 42.059 0.079 0.000 0.904 21 L HN 0.597 nan 8.230 nan 0.000 0.435 22 Y N 0.178 120.484 120.300 0.010 0.000 2.145 22 Y HA -0.217 4.334 4.550 0.002 0.000 0.286 22 Y C 2.347 178.242 175.900 -0.008 0.000 1.145 22 Y CA 1.926 60.030 58.100 0.008 0.000 1.148 22 Y CB -0.228 38.240 38.460 0.014 0.000 0.981 22 Y HN 0.231 nan 8.280 nan 0.000 0.507 23 E N -0.020 120.050 120.200 -0.216 0.000 2.097 23 E HA -0.196 4.156 4.350 0.002 0.000 0.196 23 E C 2.154 178.586 176.600 -0.280 0.000 1.000 23 E CA 2.042 58.255 56.400 -0.312 0.000 0.804 23 E CB -0.724 28.935 29.700 -0.068 0.000 0.740 23 E HN 0.562 nan 8.360 nan 0.000 0.454 24 T N 1.773 116.223 114.554 -0.172 0.000 2.708 24 T HA -0.034 4.317 4.350 0.002 0.000 0.266 24 T C 1.179 175.755 174.700 -0.207 0.000 1.037 24 T CA 1.063 63.071 62.100 -0.153 0.000 1.146 24 T CB -0.272 68.538 68.868 -0.097 0.000 0.865 24 T HN 0.299 nan 8.240 nan 0.000 0.435 28 D N 1.849 122.122 120.400 -0.211 0.000 2.144 28 D HA 0.012 4.654 4.640 0.002 0.000 0.200 28 D C 1.791 178.014 176.300 -0.129 0.000 0.978 28 D CA 1.241 55.126 54.000 -0.192 0.000 0.833 28 D CB 0.042 40.644 40.800 -0.331 0.000 0.961 28 D HN 0.677 nan 8.370 nan 0.000 0.470 29 I N -1.326 119.129 120.570 -0.192 0.000 3.735 29 I HA 0.028 4.200 4.170 0.002 0.000 0.310 29 I C 1.375 177.384 176.117 -0.180 0.000 1.270 29 I CA 0.136 61.395 61.300 -0.068 0.000 1.207 29 I CB 0.059 38.024 38.000 -0.059 0.000 1.013 29 I HN -0.262 nan 8.210 nan 0.000 0.452 30 Q N 1.981 121.643 119.800 -0.231 0.000 2.084 30 Q HA -0.148 4.194 4.340 0.002 0.000 0.202 30 Q C 1.632 177.619 176.000 -0.021 0.000 0.978 30 Q CA 1.529 57.210 55.803 -0.203 0.000 0.844 30 Q CB -0.535 28.108 28.738 -0.159 0.000 0.898 30 Q HN 0.639 nan 8.270 nan 0.000 0.426 31 N N 0.778 119.487 118.700 0.014 0.000 2.166 31 N HA -0.157 4.584 4.740 0.002 0.000 0.186 31 N C 1.766 177.324 175.510 0.080 0.000 1.019 31 N CA 1.026 54.101 53.050 0.042 0.000 0.856 31 N CB -0.183 38.324 38.487 0.034 0.000 0.993 31 N HN 0.225 nan 8.380 nan 0.000 0.426 32 Q N -0.239 119.640 119.800 0.132 0.000 2.119 32 Q HA 0.059 4.401 4.340 0.002 0.000 0.201 32 Q C 1.458 177.577 176.000 0.199 0.000 0.972 32 Q CA 1.061 56.955 55.803 0.152 0.000 0.847 32 Q CB -0.261 28.598 28.738 0.202 0.000 0.903 32 Q HN 0.209 nan 8.270 nan 0.000 0.433 33 F N 0.562 120.481 119.950 -0.053 0.000 2.216 33 F HA -0.072 4.457 4.527 0.002 0.000 0.300 33 F C 2.123 177.876 175.800 -0.079 0.000 1.085 33 F CA 1.277 59.218 58.000 -0.097 0.000 1.326 33 F CB -0.329 38.584 39.000 -0.145 0.000 1.027 33 F HN 0.117 nan 8.300 nan 0.000 0.497 34 K N 0.511 120.989 120.400 0.130 0.000 2.148 34 K HA -0.112 4.210 4.320 0.002 0.000 0.204 34 K C 2.054 178.666 176.600 0.019 0.000 1.050 34 K CA 1.072 57.391 56.287 0.054 0.000 0.942 34 K CB -0.191 32.333 32.500 0.040 0.000 0.724 34 K HN 0.220 nan 8.250 nan 0.000 0.446 35 I N 0.838 121.417 120.570 0.016 0.000 2.315 35 I HA -0.265 3.906 4.170 0.002 0.000 0.248 35 I C 1.737 177.836 176.117 -0.030 0.000 1.117 35 I CA 0.663 61.957 61.300 -0.009 0.000 1.404 35 I CB -0.137 37.856 38.000 -0.011 0.000 1.071 35 I HN 0.127 nan 8.210 nan 0.000 0.419 36 L N 0.310 121.502 121.223 -0.052 0.000 2.093 36 L HA -0.210 4.131 4.340 0.002 0.000 0.208 36 L C 2.042 178.863 176.870 -0.082 0.000 1.085 36 L CA 1.730 56.514 54.840 -0.093 0.000 0.755 36 L CB -0.956 40.991 42.059 -0.187 0.000 0.904 36 L HN 0.190 nan 8.230 nan 0.000 0.435 37 D N -0.056 120.304 120.400 -0.066 0.000 2.117 37 D HA -0.190 4.451 4.640 0.002 0.000 0.197 37 D C 1.652 177.940 176.300 -0.020 0.000 0.987 37 D CA 1.586 55.558 54.000 -0.046 0.000 0.829 37 D CB -0.187 40.601 40.800 -0.020 0.000 0.961 37 D HN 0.562 nan 8.370 nan 0.000 0.460 38 D N -0.208 120.186 120.400 -0.009 0.000 2.289 38 D HA -0.035 4.606 4.640 0.002 0.000 0.207 38 D C 2.019 178.334 176.300 0.024 0.000 0.966 38 D CA 0.209 54.215 54.000 0.009 0.000 0.868 38 D CB -0.491 40.313 40.800 0.007 0.000 0.943 38 D HN 0.239 nan 8.370 nan 0.000 0.514 39 I N -0.029 120.543 120.570 0.004 0.000 2.353 39 I HA -0.102 4.069 4.170 0.002 0.000 0.248 39 I C 2.670 178.819 176.117 0.054 0.000 1.119 39 I CA 0.501 61.812 61.300 0.018 0.000 1.417 39 I CB -0.172 37.822 38.000 -0.011 0.000 1.078 39 I HN -0.035 nan 8.210 nan 0.000 0.421 40 R N 1.187 121.690 120.500 0.004 0.000 2.092 40 R HA -0.214 4.128 4.340 0.002 0.000 0.231 40 R C 2.179 178.464 176.300 -0.025 0.000 1.119 40 R CA 1.586 57.669 56.100 -0.028 0.000 0.970 40 R CB -0.141 30.117 30.300 -0.071 0.000 0.864 40 R HN 0.344 nan 8.270 nan 0.000 0.440 41 E N -0.483 119.720 120.200 0.006 0.000 2.085 41 E HA -0.243 4.109 4.350 0.002 0.000 0.194 41 E C 1.637 178.247 176.600 0.018 0.000 0.994 41 E CA 1.437 57.838 56.400 0.003 0.000 0.801 41 E CB -0.182 29.533 29.700 0.025 0.000 0.743 41 E HN 0.385 nan 8.360 nan 0.000 0.453 42 F N 1.607 121.522 119.950 -0.059 0.000 2.113 42 F HA -0.142 4.386 4.527 0.002 0.000 0.297 42 F C 1.954 177.716 175.800 -0.063 0.000 1.103 42 F CA 1.425 59.395 58.000 -0.049 0.000 1.248 42 F CB -0.156 38.825 39.000 -0.031 0.000 0.999 42 F HN 0.017 nan 8.300 nan 0.000 0.475 43 N N 0.423 119.181 118.700 0.098 0.000 2.166 43 N HA -0.215 4.527 4.740 0.002 0.000 0.186 43 N C 1.774 177.121 175.510 -0.271 0.000 1.019 43 N CA 1.324 54.360 53.050 -0.024 0.000 0.856 43 N CB -0.654 37.866 38.487 0.056 0.000 0.993 43 N HN 0.374 nan 8.380 nan 0.000 0.426 44 Q N 0.679 120.305 119.800 -0.290 0.000 2.119 44 Q HA -0.017 4.324 4.340 0.002 0.000 0.201 44 Q C 1.866 177.664 176.000 -0.336 0.000 0.972 44 Q CA 0.880 56.447 55.803 -0.393 0.000 0.847 44 Q CB -0.405 28.130 28.738 -0.338 0.000 0.903 44 Q HN 0.298 nan 8.270 nan 0.000 0.433 45 L N 0.438 121.489 121.223 -0.287 0.000 2.109 45 L HA -0.042 4.299 4.340 0.002 0.000 0.207 45 L C 2.093 178.787 176.870 -0.293 0.000 1.086 45 L CA 1.945 56.624 54.840 -0.269 0.000 0.760 45 L CB -0.636 41.248 42.059 -0.293 0.000 0.910 45 L HN 0.210 nan 8.230 nan 0.000 0.437 46 K N -1.087 119.073 120.400 -0.400 0.000 2.057 46 K HA -0.130 4.191 4.320 0.002 0.000 0.207 46 K C 1.847 178.374 176.600 -0.123 0.000 1.049 46 K CA 1.852 57.953 56.287 -0.311 0.000 0.931 46 K CB -0.077 32.249 32.500 -0.290 0.000 0.714 46 K HN 0.282 nan 8.250 nan 0.000 0.440 47 V N 1.506 121.349 119.914 -0.119 0.000 2.358 47 V HA -0.225 3.896 4.120 0.002 0.000 0.246 47 V C 2.268 178.478 176.094 0.193 0.000 1.047 47 V CA 1.412 63.725 62.300 0.021 0.000 1.035 47 V CB -0.463 31.286 31.823 -0.122 0.000 0.658 47 V HN 0.354 nan 8.190 nan 0.000 0.452 48 L N 1.030 122.289 121.223 0.061 0.000 2.012 48 L HA -0.224 4.117 4.340 0.002 0.000 0.210 48 L C 2.247 179.208 176.870 0.151 0.000 1.073 48 L CA 2.256 57.193 54.840 0.161 0.000 0.748 48 L CB -1.119 40.989 42.059 0.081 0.000 0.891 48 L HN 0.414 nan 8.230 nan 0.000 0.431 49 N N -0.637 118.099 118.700 0.060 0.000 2.166 49 N HA -0.200 4.541 4.740 0.002 0.000 0.186 49 N C 1.766 177.332 175.510 0.094 0.000 1.019 49 N CA 1.248 54.325 53.050 0.046 0.000 0.856 49 N CB 0.049 38.523 38.487 -0.021 0.000 0.993 49 N HN 0.520 nan 8.380 nan 0.000 0.426 50 A N 0.417 123.314 122.820 0.129 0.000 1.902 50 A HA -0.114 4.207 4.320 0.002 0.000 0.217 50 A C 1.892 179.561 177.584 0.141 0.000 1.181 50 A CA 0.997 53.106 52.037 0.121 0.000 0.623 50 A CB -0.859 18.208 19.000 0.112 0.000 0.818 50 A HN 0.314 nan 8.150 nan 0.000 0.443 51 F N 0.024 120.007 119.950 0.054 0.000 2.113 51 F HA -0.164 4.364 4.527 0.002 0.000 0.297 51 F C 2.801 178.587 175.800 -0.023 0.000 1.103 51 F CA 1.928 59.946 58.000 0.030 0.000 1.248 51 F CB -0.603 38.414 39.000 0.029 0.000 0.999 51 F HN 0.275 nan 8.300 nan 0.000 0.475 52 Q N -0.136 119.778 119.800 0.190 0.000 2.050 52 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 52 Q C 2.128 178.156 176.000 0.046 0.000 0.980 52 Q CA 1.454 57.307 55.803 0.082 0.000 0.840 52 Q CB -0.261 28.513 28.738 0.059 0.000 0.898 52 Q HN 0.342 nan 8.270 nan 0.000 0.424 53 E N 0.650 120.879 120.200 0.048 0.000 2.153 53 E HA -0.158 4.194 4.350 0.002 0.000 0.194 53 E C 1.514 178.126 176.600 0.020 0.000 0.988 53 E CA 0.834 57.252 56.400 0.030 0.000 0.811 53 E CB 0.048 29.767 29.700 0.032 0.000 0.746 53 E HN 0.324 nan 8.360 nan 0.000 0.466 54 E N 0.386 120.592 120.200 0.009 0.000 2.489 54 E HA 0.027 4.378 4.350 0.002 0.000 0.193 54 E C -0.095 176.480 176.600 -0.041 0.000 1.057 54 E CA -0.162 56.229 56.400 -0.015 0.000 0.866 54 E CB 0.021 29.695 29.700 -0.043 0.000 0.916 54 E HN 0.171 nan 8.360 nan 0.000 0.500 55 R N 0.893 121.375 120.500 -0.030 0.000 3.264 55 R HA -0.170 4.172 4.340 0.002 0.000 0.251 55 R C -0.117 176.110 176.300 -0.122 0.000 0.971 55 R CA 0.225 56.306 56.100 -0.032 0.000 0.658 55 R CB -1.552 28.756 30.300 0.014 0.000 1.095 55 R HN 0.099 nan 8.270 nan 0.000 0.443 56 I N 0.966 121.385 120.570 -0.253 0.000 2.648 56 I HA 0.028 4.199 4.170 0.002 0.000 0.284 56 I C 1.428 177.359 176.117 -0.311 0.000 1.153 56 I CA 0.662 61.613 61.300 -0.583 0.000 1.426 56 I CB 1.039 38.745 38.000 -0.490 0.000 1.381 56 I HN 0.370 nan 8.210 nan 0.000 0.571 57 S N 3.053 118.581 115.700 -0.285 0.000 2.720 57 S HA 0.590 5.062 4.470 0.002 0.000 0.287 57 S C 0.730 175.129 174.600 -0.335 0.000 1.168 57 S CA -0.072 58.041 58.200 -0.146 0.000 0.832 57 S CB 1.497 64.691 63.200 -0.009 0.000 1.166 57 S HN 0.598 nan 8.310 nan 0.000 0.493 58 E N 0.299 120.403 120.200 -0.159 0.000 2.153 58 E HA 0.043 4.394 4.350 0.002 0.000 0.194 58 E C 2.167 178.663 176.600 -0.172 0.000 0.988 58 E CA 1.873 58.226 56.400 -0.079 0.000 0.811 58 E CB -1.382 28.356 29.700 0.064 0.000 0.746 58 E HN 1.106 nan 8.360 nan 0.000 0.466 59 A N 0.358 123.084 122.820 -0.156 0.000 2.024 59 A HA -0.150 4.171 4.320 0.002 0.000 0.220 59 A C 2.081 179.507 177.584 -0.263 0.000 1.164 59 A CA 1.778 53.715 52.037 -0.166 0.000 0.643 59 A CB -0.668 18.232 19.000 -0.167 0.000 0.806 59 A HN 0.677 nan 8.150 nan 0.000 0.451 60 H N -1.912 116.881 119.070 -0.463 0.000 2.521 60 H HA 0.022 4.579 4.556 0.002 0.000 0.286 60 H C 0.446 175.596 175.328 -0.296 0.000 1.034 60 H CA 1.239 57.021 56.048 -0.443 0.000 1.278 60 H CB -0.135 29.237 29.762 -0.650 0.000 1.386 60 H HN 0.588 nan 8.280 nan 0.000 0.567 61 F N -0.505 119.490 119.950 0.075 0.000 2.645 61 F HA 0.175 4.703 4.527 0.002 0.000 0.300 61 F C 1.326 177.157 175.800 0.052 0.000 1.115 61 F CA -0.307 57.739 58.000 0.076 0.000 1.355 61 F CB -0.610 38.417 39.000 0.046 0.000 1.026 61 F HN -0.101 nan 8.300 nan 0.000 0.536 62 T N 0.341 114.974 114.554 0.131 0.000 2.698 62 T HA 0.058 4.409 4.350 0.002 0.000 0.295 62 T C 0.431 175.177 174.700 0.076 0.000 1.007 62 T CA -0.458 61.690 62.100 0.080 0.000 0.980 62 T CB 0.370 69.248 68.868 0.017 0.000 1.036 62 T HN 0.215 nan 8.240 nan 0.000 0.526 63 N N 1.022 119.752 118.700 0.051 0.000 2.353 63 N HA 0.029 4.771 4.740 0.002 0.000 0.248 63 N C -1.169 174.355 175.510 0.024 0.000 1.240 63 N CA 0.669 53.742 53.050 0.039 0.000 0.862 63 N CB 0.322 38.826 38.487 0.028 0.000 1.086 63 N HN 0.432 nan 8.380 nan 0.000 0.453 64 S N 1.188 116.894 115.700 0.009 0.000 2.775 64 S HA 0.504 4.975 4.470 0.002 0.000 0.277 64 S C -1.165 173.399 174.600 -0.060 0.000 1.156 64 S CA -0.617 57.568 58.200 -0.025 0.000 1.081 64 S CB -0.501 62.677 63.200 -0.037 0.000 1.054 64 S HN 0.750 nan 8.310 nan 0.000 0.482 65 S N 3.346 119.016 115.700 -0.050 0.000 2.745 65 S HA 0.980 5.451 4.470 0.002 0.000 0.306 65 S C 0.960 175.513 174.600 -0.078 0.000 1.137 65 S CA -0.075 58.088 58.200 -0.061 0.000 0.900 65 S CB 0.695 63.880 63.200 -0.024 0.000 1.176 65 S HN 1.861 nan 8.310 nan 0.000 0.520 66 G N 0.875 109.614 108.800 -0.102 0.000 2.614 66 G HA2 -0.347 3.614 3.960 0.002 0.000 0.303 66 G HA3 -0.347 3.614 3.960 0.002 0.000 0.303 66 G C 0.413 175.184 174.900 -0.214 0.000 1.270 66 G CA 0.996 45.993 45.100 -0.173 0.000 0.988 66 G HN 0.983 nan 8.290 nan 0.000 0.551 67 Y N 1.324 121.519 120.300 -0.175 0.000 2.181 67 Y HA 0.217 4.769 4.550 0.004 0.000 0.288 67 Y C 2.691 178.354 175.900 -0.395 0.000 1.146 67 Y CA 2.274 60.150 58.100 -0.372 0.000 1.164 67 Y CB -0.565 37.478 38.460 -0.695 0.000 0.982 67 Y HN 1.955 nan 8.280 nan 0.000 0.515 68 G N -1.081 107.664 108.800 -0.091 0.000 2.248 68 G HA2 -0.293 3.668 3.960 0.002 0.000 0.252 68 G HA3 -0.293 3.668 3.960 0.002 0.000 0.252 68 G C -0.712 174.145 174.900 -0.071 0.000 1.085 68 G CA -0.521 44.530 45.100 -0.082 0.000 0.845 68 G HN 0.251 nan 8.290 nan 0.000 0.494 69 Y N -0.068 120.259 120.300 0.044 0.000 2.442 69 Y HA 0.377 4.928 4.550 0.002 0.000 0.330 69 Y C 1.677 177.571 175.900 -0.009 0.000 1.129 69 Y CA 0.957 59.056 58.100 -0.002 0.000 1.365 69 Y CB 1.315 39.753 38.460 -0.036 0.000 1.233 69 Y HN 1.209 nan 8.280 nan 0.000 0.529 70 G N 2.649 111.544 108.800 0.159 0.000 2.249 70 G HA2 -0.311 3.650 3.960 0.002 0.000 0.273 70 G HA3 -0.311 3.650 3.960 0.002 0.000 0.273 70 G C -0.308 174.617 174.900 0.041 0.000 1.036 70 G CA 0.103 45.249 45.100 0.077 0.000 0.824 70 G HN 0.720 nan 8.290 nan 0.000 0.504 71 D N 0.380 120.800 120.400 0.034 0.000 2.342 71 D HA 0.238 4.879 4.640 0.002 0.000 0.260 71 D C 2.115 178.426 176.300 0.019 0.000 1.278 71 D CA -0.015 53.995 54.000 0.016 0.000 0.910 71 D CB -0.138 40.665 40.800 0.004 0.000 1.079 71 D HN 0.546 nan 8.370 nan 0.000 0.496 72 I N 1.479 122.042 120.570 -0.013 0.000 2.286 72 I HA -0.021 4.150 4.170 0.002 0.000 0.248 72 I C 1.844 178.013 176.117 0.086 0.000 1.115 72 I CA 1.059 62.340 61.300 -0.031 0.000 1.392 72 I CB -0.438 37.438 38.000 -0.208 0.000 1.065 72 I HN 0.338 nan 8.210 nan 0.000 0.418 73 G N 1.227 110.088 108.800 0.102 0.000 2.418 73 G HA2 -0.254 3.708 3.960 0.002 0.000 0.217 73 G HA3 -0.254 3.708 3.960 0.002 0.000 0.217 73 G C 1.881 176.936 174.900 0.257 0.000 1.158 73 G CA 0.928 46.200 45.100 0.286 0.000 0.771 73 G HN 0.456 nan 8.290 nan 0.000 0.545 74 R N 0.279 120.851 120.500 0.121 0.000 2.062 74 R HA -0.059 4.282 4.340 0.002 0.000 0.231 74 R C 2.107 178.429 176.300 0.036 0.000 1.136 74 R CA 1.717 57.846 56.100 0.048 0.000 0.948 74 R CB -0.301 30.011 30.300 0.020 0.000 0.845 74 R HN 0.173 nan 8.270 nan 0.000 0.430 75 D N 0.019 120.452 120.400 0.056 0.000 2.117 75 D HA -0.098 4.543 4.640 0.002 0.000 0.197 75 D C 1.958 178.302 176.300 0.073 0.000 0.987 75 D CA 1.495 55.525 54.000 0.050 0.000 0.829 75 D CB -0.221 40.608 40.800 0.048 0.000 0.961 75 D HN 0.166 nan 8.370 nan 0.000 0.460 76 S N 0.315 116.098 115.700 0.139 0.000 2.402 76 S HA -0.083 4.389 4.470 0.002 0.000 0.229 76 S C 1.785 176.446 174.600 0.101 0.000 1.021 76 S CA 0.146 58.439 58.200 0.155 0.000 0.974 76 S CB -0.129 63.235 63.200 0.273 0.000 0.800 76 S HN 0.148 nan 8.310 nan 0.000 0.484 77 L N 2.306 123.557 121.223 0.045 0.000 2.083 77 L HA -0.091 4.250 4.340 0.002 0.000 0.209 77 L C 1.305 178.134 176.870 -0.069 0.000 1.083 77 L CA 1.831 56.552 54.840 -0.199 0.000 0.752 77 L CB -0.793 40.970 42.059 -0.494 0.000 0.899 77 L HN 0.062 nan 8.230 nan 0.000 0.433 78 D N -0.163 120.209 120.400 -0.046 0.000 2.117 78 D HA -0.112 4.529 4.640 0.002 0.000 0.198 78 D C 2.243 178.590 176.300 0.077 0.000 0.982 78 D CA 1.472 55.467 54.000 -0.009 0.000 0.828 78 D CB -0.258 40.536 40.800 -0.009 0.000 0.967 78 D HN 0.463 nan 8.370 nan 0.000 0.464 79 A N 0.370 123.229 122.820 0.064 0.000 1.933 79 A HA -0.122 4.200 4.320 0.002 0.000 0.218 79 A C 2.418 180.052 177.584 0.083 0.000 1.175 79 A CA 1.102 53.182 52.037 0.071 0.000 0.628 79 A CB -0.689 18.344 19.000 0.056 0.000 0.814 79 A HN 0.147 nan 8.150 nan 0.000 0.444 80 V N -1.610 118.344 119.914 0.066 0.000 2.358 80 V HA -0.255 3.866 4.120 0.002 0.000 0.246 80 V C 2.341 178.510 176.094 0.125 0.000 1.047 80 V CA 1.859 64.175 62.300 0.028 0.000 1.035 80 V CB -1.022 30.719 31.823 -0.138 0.000 0.658 80 V HN 0.626 nan 8.190 nan 0.000 0.452 81 Y N 0.777 121.094 120.300 0.027 0.000 2.145 81 Y HA -0.196 4.356 4.550 0.003 0.000 0.286 81 Y C 2.548 178.585 175.900 0.230 0.000 1.145 81 Y CA 1.393 59.582 58.100 0.148 0.000 1.148 81 Y CB -0.940 37.600 38.460 0.134 0.000 0.981 81 Y HN 0.185 nan 8.280 nan 0.000 0.507 82 A N 0.087 123.088 122.820 0.301 0.000 1.940 82 A HA -0.238 4.084 4.320 0.002 0.000 0.219 82 A C 2.298 179.987 177.584 0.174 0.000 1.176 82 A CA 1.938 54.105 52.037 0.217 0.000 0.631 82 A CB -0.553 18.530 19.000 0.139 0.000 0.814 82 A HN 0.437 nan 8.150 nan 0.000 0.446 83 R N -0.898 119.679 120.500 0.127 0.000 2.075 83 R HA -0.042 4.299 4.340 0.002 0.000 0.232 83 R C 2.058 178.392 176.300 0.056 0.000 1.126 83 R CA 1.331 57.480 56.100 0.082 0.000 0.963 83 R CB -0.529 29.806 30.300 0.059 0.000 0.858 83 R HN 0.386 nan 8.270 nan 0.000 0.435 84 V N 0.368 120.296 119.914 0.024 0.000 2.343 84 V HA -0.221 3.901 4.120 0.002 0.000 0.247 84 V C 1.595 177.561 176.094 -0.213 0.000 1.051 84 V CA 1.726 63.954 62.300 -0.120 0.000 1.036 84 V CB -0.383 31.284 31.823 -0.260 0.000 0.654 84 V HN 0.197 nan 8.190 nan 0.000 0.451 85 F N 0.037 119.979 119.950 -0.013 0.000 2.765 85 F HA 0.258 4.786 4.527 0.002 0.000 0.302 85 F C 1.186 176.997 175.800 0.020 0.000 1.111 85 F CA -0.138 57.855 58.000 -0.011 0.000 1.359 85 F CB -0.413 38.587 39.000 -0.001 0.000 1.097 85 F HN 0.179 nan 8.300 nan 0.000 0.577 86 N N 0.750 119.546 118.700 0.160 0.000 2.721 86 N HA -0.177 4.564 4.740 0.002 0.000 0.249 86 N C 0.167 175.746 175.510 0.116 0.000 1.072 86 N CA 1.283 54.402 53.050 0.115 0.000 0.710 86 N CB -1.825 36.716 38.487 0.090 0.000 0.993 86 N HN 0.448 nan 8.380 nan 0.000 0.547 87 T N -4.184 110.452 114.554 0.137 0.000 2.937 87 T HA 0.474 4.826 4.350 0.002 0.000 0.283 87 T C 1.274 176.025 174.700 0.086 0.000 1.012 87 T CA -0.687 61.476 62.100 0.105 0.000 0.997 87 T CB 2.095 71.027 68.868 0.107 0.000 1.136 87 T HN 0.055 nan 8.240 nan 0.000 0.551 88 E N 0.716 120.955 120.200 0.065 0.000 2.016 88 E HA 0.175 4.527 4.350 0.002 0.000 0.190 88 E C 1.368 178.001 176.600 0.056 0.000 0.985 88 E CA 1.097 57.529 56.400 0.054 0.000 0.802 88 E CB -0.192 29.533 29.700 0.042 0.000 0.762 88 E HN 0.879 nan 8.360 nan 0.000 0.448 89 S N -0.171 115.561 115.700 0.053 0.000 2.745 89 S HA 0.805 5.276 4.470 0.002 0.000 0.306 89 S C -0.930 173.705 174.600 0.059 0.000 1.137 89 S CA -0.288 57.941 58.200 0.048 0.000 0.900 89 S CB 1.840 65.055 63.200 0.026 0.000 1.176 89 S HN 0.205 nan 8.310 nan 0.000 0.520 90 A N -0.394 122.457 122.820 0.051 0.000 2.610 90 A HA 0.775 5.096 4.320 0.002 0.000 0.291 90 A C -2.092 175.503 177.584 0.019 0.000 1.086 90 A CA -0.369 51.700 52.037 0.054 0.000 0.677 90 A CB 1.250 20.322 19.000 0.119 0.000 1.278 90 A HN 1.693 nan 8.150 nan 0.000 0.414 91 L N 1.568 122.800 121.223 0.016 0.000 2.490 91 L HA 0.581 4.923 4.340 0.002 0.000 0.256 91 L C -1.498 175.404 176.870 0.054 0.000 1.089 91 L CA -0.175 54.686 54.840 0.035 0.000 0.916 91 L CB 1.339 43.446 42.059 0.080 0.000 1.188 91 L HN 0.415 nan 8.230 nan 0.000 0.476 92 V N 5.096 124.971 119.914 -0.065 0.000 2.304 92 V HA 0.631 4.753 4.120 0.002 0.000 0.269 92 V C 0.051 176.144 176.094 -0.001 0.000 1.036 92 V CA -0.518 61.694 62.300 -0.147 0.000 0.840 92 V CB 0.751 32.218 31.823 -0.592 0.000 1.036 92 V HN 0.530 nan 8.190 nan 0.000 0.466 93 R N 5.904 126.515 120.500 0.185 0.000 2.686 93 R HA 0.450 4.792 4.340 0.002 0.000 0.286 93 R C -2.248 174.152 176.300 0.167 0.000 0.969 93 R CA -2.076 54.124 56.100 0.167 0.000 0.898 93 R CB 2.490 32.847 30.300 0.094 0.000 1.183 93 R HN 0.261 nan 8.270 nan 0.000 0.456 94 P HA 0.040 nan 4.420 nan 0.000 0.245 94 P C 0.244 177.493 177.300 -0.084 0.000 1.212 94 P CA 0.693 63.793 63.100 0.001 0.000 0.774 94 P CB 0.228 31.943 31.700 0.025 0.000 0.999 95 H N -1.164 117.905 119.070 -0.002 0.000 2.502 95 H HA 0.109 4.666 4.556 0.001 0.000 0.283 95 H C 0.380 175.549 175.328 -0.265 0.000 1.015 95 H CA 0.134 56.117 56.048 -0.109 0.000 1.298 95 H CB -0.841 28.807 29.762 -0.189 0.000 1.411 95 H HN 0.078 nan 8.280 nan 0.000 0.556 96 F N 1.461 121.325 119.950 -0.143 0.000 2.533 96 F HA -0.040 4.489 4.527 0.003 0.000 0.378 96 F C 1.626 177.363 175.800 -0.106 0.000 1.070 96 F CA -0.412 57.352 58.000 -0.393 0.000 1.172 96 F CB 0.518 39.339 39.000 -0.299 0.000 1.085 96 F HN -0.009 nan 8.300 nan 0.000 0.552 97 V N 0.550 120.603 119.914 0.231 0.000 2.490 97 V HA -0.137 3.985 4.120 0.002 0.000 0.250 97 V C 0.528 176.718 176.094 0.160 0.000 1.061 97 V CA 1.796 64.218 62.300 0.203 0.000 1.064 97 V CB -1.102 30.863 31.823 0.237 0.000 0.670 97 V HN 0.898 nan 8.190 nan 0.000 0.461 98 N N -1.943 116.871 118.700 0.189 0.000 3.387 98 N HA 0.338 5.079 4.740 0.002 0.000 0.294 98 N C 0.702 176.243 175.510 0.051 0.000 1.519 98 N CA -0.024 53.088 53.050 0.103 0.000 0.875 98 N CB 0.527 39.068 38.487 0.089 0.000 1.657 98 N HN 0.100 nan 8.380 nan 0.000 0.527 99 G N -0.609 108.169 108.800 -0.036 0.000 2.418 99 G HA2 -0.199 3.762 3.960 0.002 0.000 0.217 99 G HA3 -0.199 3.762 3.960 0.002 0.000 0.217 99 G C 0.837 175.695 174.900 -0.070 0.000 1.158 99 G CA 1.769 46.791 45.100 -0.130 0.000 0.771 99 G HN 0.645 nan 8.290 nan 0.000 0.545 100 T N -0.426 114.131 114.554 0.005 0.000 2.803 100 T HA -0.140 4.212 4.350 0.002 0.000 0.269 100 T C 1.909 176.694 174.700 0.141 0.000 1.052 100 T CA 1.543 63.685 62.100 0.069 0.000 1.136 100 T CB -0.338 68.591 68.868 0.102 0.000 0.864 100 T HN 0.627 nan 8.240 nan 0.000 0.467 101 H N 0.702 119.818 119.070 0.076 0.000 2.293 101 H HA 0.023 4.580 4.556 0.002 0.000 0.300 101 H C 2.451 177.869 175.328 0.150 0.000 1.082 101 H CA 1.163 57.309 56.048 0.164 0.000 1.308 101 H CB -0.180 29.740 29.762 0.263 0.000 1.375 101 H HN 0.337 nan 8.280 nan 0.000 0.495 102 A N 0.893 123.762 122.820 0.081 0.000 1.883 102 A HA -0.172 4.149 4.320 0.002 0.000 0.217 102 A C 2.503 180.017 177.584 -0.116 0.000 1.186 102 A CA 1.715 53.508 52.037 -0.408 0.000 0.624 102 A CB -0.949 17.555 19.000 -0.827 0.000 0.822 102 A HN 0.465 nan 8.150 nan 0.000 0.444 103 L N -0.843 120.369 121.223 -0.018 0.000 2.017 103 L HA -0.122 4.219 4.340 0.002 0.000 0.208 103 L C 2.869 179.755 176.870 0.026 0.000 1.073 103 L CA 1.198 56.105 54.840 0.111 0.000 0.745 103 L CB -0.889 41.266 42.059 0.160 0.000 0.894 103 L HN 0.496 nan 8.230 nan 0.000 0.432 104 G N -0.548 108.304 108.800 0.088 0.000 2.422 104 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 104 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 104 G C 1.771 176.800 174.900 0.214 0.000 1.146 104 G CA 0.751 45.929 45.100 0.130 0.000 0.769 104 G HN 0.461 nan 8.290 nan 0.000 0.547 105 A N 1.104 124.065 122.820 0.235 0.000 1.933 105 A HA 0.257 4.578 4.320 0.002 0.000 0.218 105 A C 2.774 180.414 177.584 0.095 0.000 1.175 105 A CA 2.200 54.389 52.037 0.254 0.000 0.628 105 A CB -0.638 18.622 19.000 0.435 0.000 0.814 105 A HN 0.724 nan 8.150 nan 0.000 0.444 106 A N -0.296 122.484 122.820 -0.067 0.000 1.898 106 A HA 0.049 4.370 4.320 0.002 0.000 0.216 106 A C 2.165 179.554 177.584 -0.325 0.000 1.181 106 A CA 1.344 53.221 52.037 -0.267 0.000 0.620 106 A CB -0.512 18.119 19.000 -0.615 0.000 0.819 106 A HN 0.462 nan 8.150 nan 0.000 0.442 107 L N -2.093 118.923 121.223 -0.344 0.000 2.005 107 L HA -0.134 4.207 4.340 0.002 0.000 0.207 107 L C 2.487 179.221 176.870 -0.227 0.000 1.072 107 L CA 1.383 56.025 54.840 -0.330 0.000 0.744 107 L CB -0.730 41.109 42.059 -0.367 0.000 0.895 107 L HN 0.349 nan 8.230 nan 0.000 0.433 108 F N 0.414 120.290 119.950 -0.123 0.000 2.216 108 F HA -0.129 4.400 4.527 0.004 0.000 0.300 108 F C 2.457 178.197 175.800 -0.101 0.000 1.085 108 F CA 1.401 59.330 58.000 -0.119 0.000 1.326 108 F CB -1.003 37.915 39.000 -0.136 0.000 1.027 108 F HN 0.035 nan 8.300 nan 0.000 0.497 109 G N -0.704 108.153 108.800 0.095 0.000 2.403 109 G HA2 -0.196 3.766 3.960 0.002 0.000 0.216 109 G HA3 -0.196 3.766 3.960 0.002 0.000 0.216 109 G C 1.267 176.179 174.900 0.021 0.000 1.154 109 G CA 0.576 45.710 45.100 0.057 0.000 0.784 109 G HN 0.340 nan 8.290 nan 0.000 0.538 110 N N -0.037 118.643 118.700 -0.033 0.000 2.238 110 N HA 0.241 4.983 4.740 0.002 0.000 0.222 110 N C -0.700 174.788 175.510 -0.037 0.000 1.133 110 N CA 0.052 53.081 53.050 -0.035 0.000 0.854 110 N CB 0.883 39.333 38.487 -0.062 0.000 1.041 110 N HN 0.202 nan 8.380 nan 0.000 0.510 111 L N 1.366 122.567 121.223 -0.037 0.000 2.406 111 L HA 0.477 4.818 4.340 0.002 0.000 0.272 111 L C -0.269 176.599 176.870 -0.003 0.000 0.980 111 L CA -0.751 54.068 54.840 -0.034 0.000 0.831 111 L CB 1.944 43.954 42.059 -0.082 0.000 1.253 111 L HN -0.156 nan 8.230 nan 0.000 0.406 112 R N 2.184 122.691 120.500 0.012 0.000 2.787 112 R HA 0.555 4.896 4.340 0.002 0.000 0.271 112 R C -2.567 173.759 176.300 0.044 0.000 0.993 112 R CA -2.432 53.687 56.100 0.031 0.000 0.993 112 R CB 1.118 31.434 30.300 0.026 0.000 1.155 112 R HN 0.199 nan 8.270 nan 0.000 0.486 113 P HA 0.003 nan 4.420 nan 0.000 0.262 113 P C 0.706 178.032 177.300 0.044 0.000 1.182 113 P CA 1.153 64.296 63.100 0.072 0.000 0.761 113 P CB 0.379 32.128 31.700 0.083 0.000 0.795 114 G N 2.341 111.164 108.800 0.038 0.000 2.308 114 G HA2 -0.209 3.752 3.960 0.002 0.000 0.221 114 G HA3 -0.209 3.752 3.960 0.002 0.000 0.221 114 G C 0.295 175.206 174.900 0.018 0.000 1.032 114 G CA -0.473 44.642 45.100 0.025 0.000 0.623 114 G HN 0.536 nan 8.290 nan 0.000 0.506 115 N N 1.919 120.629 118.700 0.017 0.000 2.518 115 N HA 0.501 5.242 4.740 0.002 0.000 0.266 115 N C 0.461 175.974 175.510 0.005 0.000 1.196 115 N CA 0.884 53.938 53.050 0.008 0.000 0.947 115 N CB 0.976 39.465 38.487 0.004 0.000 1.098 115 N HN 0.407 nan 8.380 nan 0.000 0.450 119 S N 2.881 118.584 115.700 0.005 0.000 2.416 119 S HA 0.359 4.830 4.470 0.002 0.000 0.287 119 S C 1.173 175.825 174.600 0.087 0.000 1.139 119 S CA -0.015 58.284 58.200 0.164 0.000 1.058 119 S CB 1.023 64.368 63.200 0.241 0.000 0.967 119 S HN 0.718 nan 8.310 nan 0.000 0.495 120 V N 0.116 120.087 119.914 0.096 0.000 3.623 120 V HA 0.143 4.264 4.120 0.002 0.000 0.271 120 V C 0.598 176.726 176.094 0.057 0.000 1.248 120 V CA 0.211 62.541 62.300 0.050 0.000 1.156 120 V CB -0.696 31.145 31.823 0.031 0.000 0.870 120 V HN 0.856 nan 8.190 nan 0.000 0.453 121 C N 2.221 121.576 119.300 0.092 0.000 2.534 121 C HA 0.796 5.257 4.460 0.002 0.000 0.285 121 C C 1.494 176.547 174.990 0.105 0.000 1.505 121 C CA -0.273 58.796 59.018 0.085 0.000 1.715 121 C CB -1.728 26.059 27.740 0.079 0.000 2.935 121 C HN 1.043 nan 8.230 nan 0.000 0.540 122 G N 1.393 110.249 108.800 0.094 0.000 2.569 122 G HA2 0.114 4.075 3.960 0.002 0.000 0.259 122 G HA3 0.114 4.075 3.960 0.002 0.000 0.259 122 G C -0.192 174.789 174.900 0.135 0.000 1.263 122 G CA 0.065 45.226 45.100 0.101 0.000 0.928 122 G HN 0.924 nan 8.290 nan 0.000 0.572 123 E N 2.289 122.571 120.200 0.137 0.000 2.344 123 E HA 0.573 4.924 4.350 0.002 0.000 0.270 123 E C -0.792 175.880 176.600 0.121 0.000 1.021 123 E CA -0.539 55.943 56.400 0.138 0.000 0.887 123 E CB -0.205 29.608 29.700 0.189 0.000 0.997 123 E HN 0.769 nan 8.360 nan 0.000 0.429 124 P HA 0.083 nan 4.420 nan 0.000 0.286 124 P C -0.255 177.144 177.300 0.165 0.000 1.293 124 P CA -0.651 62.511 63.100 0.104 0.000 0.770 124 P CB 0.206 31.856 31.700 -0.083 0.000 1.206 125 Y N 1.564 121.926 120.300 0.103 0.000 2.895 125 Y HA -0.159 4.392 4.550 0.002 0.000 0.334 125 Y C 1.923 177.918 175.900 0.158 0.000 1.261 125 Y CA 0.798 58.966 58.100 0.114 0.000 1.560 125 Y CB -0.057 38.465 38.460 0.102 0.000 1.253 125 Y HN 0.420 nan 8.280 nan 0.000 0.582 126 D N 1.381 121.663 120.400 -0.197 0.000 2.191 126 D HA -0.304 4.337 4.640 0.002 0.000 0.195 126 D C 1.650 178.002 176.300 0.086 0.000 1.003 126 D CA 2.276 56.235 54.000 -0.069 0.000 0.867 126 D CB -1.134 39.498 40.800 -0.280 0.000 0.926 126 D HN 0.667 nan 8.370 nan 0.000 0.450 127 T N -2.321 112.311 114.554 0.130 0.000 3.085 127 T HA 0.010 4.362 4.350 0.002 0.000 0.263 127 T C 1.762 176.578 174.700 0.194 0.000 1.127 127 T CA 0.168 62.384 62.100 0.193 0.000 1.103 127 T CB -0.338 68.694 68.868 0.274 0.000 0.921 127 T HN 0.101 nan 8.240 nan 0.000 0.510 128 L N 0.331 121.681 121.223 0.211 0.000 2.592 128 L HA 0.297 4.639 4.340 0.002 0.000 0.227 128 L C 2.192 179.038 176.870 -0.040 0.000 1.127 128 L CA 0.568 55.457 54.840 0.082 0.000 0.884 128 L CB -0.601 41.494 42.059 0.061 0.000 1.065 128 L HN 0.342 nan 8.230 nan 0.000 0.457 129 H N -0.647 118.386 119.070 -0.061 0.000 2.326 129 H HA -0.105 4.452 4.556 0.002 0.000 0.301 129 H C 1.125 176.394 175.328 -0.099 0.000 1.081 129 H CA 1.763 57.740 56.048 -0.117 0.000 1.334 129 H CB 0.296 30.003 29.762 -0.091 0.000 1.385 129 H HN 0.374 nan 8.280 nan 0.000 0.504 130 D N 0.352 120.801 120.400 0.082 0.000 2.178 130 D HA -0.087 4.555 4.640 0.002 0.000 0.202 130 D C 2.353 178.682 176.300 0.049 0.000 0.974 130 D CA 0.314 54.345 54.000 0.052 0.000 0.841 130 D CB -0.103 40.733 40.800 0.059 0.000 0.953 130 D HN 0.115 nan 8.370 nan 0.000 0.478 131 V N 1.280 121.220 119.914 0.044 0.000 2.295 131 V HA -0.213 3.908 4.120 0.002 0.000 0.246 131 V C 2.466 178.525 176.094 -0.058 0.000 1.049 131 V CA 1.215 63.556 62.300 0.070 0.000 1.024 131 V CB -0.256 31.599 31.823 0.054 0.000 0.648 131 V HN 0.200 nan 8.190 nan 0.000 0.447 132 I N 0.031 120.500 120.570 -0.167 0.000 2.406 132 I HA 0.115 4.287 4.170 0.002 0.000 0.249 132 I C 1.597 177.617 176.117 -0.162 0.000 1.122 132 I CA 1.049 62.195 61.300 -0.257 0.000 1.431 132 I CB -0.509 37.223 38.000 -0.447 0.000 1.087 132 I HN 0.533 nan 8.210 nan 0.000 0.424 133 G N 1.472 110.207 108.800 -0.109 0.000 2.341 133 G HA2 -0.231 3.731 3.960 0.002 0.000 0.278 133 G HA3 -0.231 3.731 3.960 0.002 0.000 0.278 133 G C 0.539 175.395 174.900 -0.073 0.000 1.111 133 G CA 0.092 45.164 45.100 -0.046 0.000 0.982 133 G HN 0.340 nan 8.290 nan 0.000 0.502 134 I N 0.016 120.507 120.570 -0.132 0.000 2.163 134 I HA 0.025 4.196 4.170 0.002 0.000 0.240 134 I C 1.734 177.850 176.117 -0.002 0.000 1.081 134 I CA 2.138 63.364 61.300 -0.123 0.000 1.353 134 I CB -0.267 37.613 38.000 -0.200 0.000 1.054 134 I HN 0.620 nan 8.210 nan 0.000 0.407 135 T N -2.245 112.323 114.554 0.022 0.000 2.868 135 T HA 0.586 4.937 4.350 0.002 0.000 0.306 135 T C -0.262 174.449 174.700 0.018 0.000 1.224 135 T CA -0.111 62.005 62.100 0.027 0.000 1.012 135 T CB 1.902 70.792 68.868 0.036 0.000 1.221 135 T HN 0.318 nan 8.240 nan 0.000 0.499 136 E N 0.503 120.709 120.200 0.011 0.000 2.613 136 E HA -0.204 4.147 4.350 0.002 0.000 0.161 136 E C -0.684 175.921 176.600 0.008 0.000 1.664 136 E CA 0.858 57.262 56.400 0.006 0.000 0.661 136 E CB -2.578 27.122 29.700 0.000 0.000 1.098 136 E HN 0.802 nan 8.360 nan 0.000 0.364 137 N N 0.886 119.590 118.700 0.007 0.000 2.437 137 N HA 0.496 5.237 4.740 0.002 0.000 0.259 137 N C 0.081 175.594 175.510 0.004 0.000 0.983 137 N CA 0.088 53.143 53.050 0.008 0.000 0.937 137 N CB 1.324 39.816 38.487 0.007 0.000 1.122 137 N HN 0.765 nan 8.380 nan 0.000 0.499 138 S N 1.699 117.403 115.700 0.007 0.000 2.687 138 S HA 0.299 4.770 4.470 0.002 0.000 0.283 138 S C 0.157 174.757 174.600 0.001 0.000 1.170 138 S CA -0.879 57.323 58.200 0.002 0.000 1.008 138 S CB 1.575 64.778 63.200 0.005 0.000 1.026 138 S HN 0.499 nan 8.310 nan 0.000 0.541 142 S N -0.444 115.463 115.700 0.344 0.000 2.624 142 S HA 0.514 4.985 4.470 0.002 0.000 0.263 142 S C 1.686 176.508 174.600 0.369 0.000 1.287 142 S CA -0.683 57.725 58.200 0.348 0.000 0.990 142 S CB 1.254 64.537 63.200 0.140 0.000 0.950 142 S HN 0.155 nan 8.310 nan 0.000 0.561 143 L N 0.349 121.619 121.223 0.078 0.000 2.079 143 L HA -0.134 4.207 4.340 0.002 0.000 0.210 143 L C 3.053 179.972 176.870 0.081 0.000 1.081 143 L CA 1.772 56.591 54.840 -0.035 0.000 0.752 143 L CB -0.832 41.069 42.059 -0.263 0.000 0.896 143 L HN 0.819 nan 8.230 nan 0.000 0.433 144 K N 0.322 120.752 120.400 0.051 0.000 2.097 144 K HA -0.157 4.164 4.320 0.002 0.000 0.205 144 K C 1.753 178.379 176.600 0.045 0.000 1.050 144 K CA 1.493 57.807 56.287 0.045 0.000 0.938 144 K CB -0.268 32.247 32.500 0.025 0.000 0.718 144 K HN 0.525 nan 8.250 nan 0.000 0.442 145 E N -1.384 118.842 120.200 0.043 0.000 2.274 145 E HA -0.016 4.335 4.350 0.002 0.000 0.194 145 E C 0.966 177.450 176.600 -0.193 0.000 0.996 145 E CA 0.926 57.281 56.400 -0.075 0.000 0.840 145 E CB -0.043 29.589 29.700 -0.113 0.000 0.772 145 E HN 0.492 nan 8.360 nan 0.000 0.491 146 F N -0.283 119.711 119.950 0.073 0.000 2.639 146 F HA 0.263 4.791 4.527 0.001 0.000 0.300 146 F C 1.383 177.211 175.800 0.046 0.000 1.109 146 F CA 0.282 58.328 58.000 0.076 0.000 1.335 146 F CB 1.007 40.091 39.000 0.140 0.000 1.014 146 F HN 0.002 nan 8.300 nan 0.000 0.537 147 G N 1.109 109.988 108.800 0.131 0.000 2.143 147 G HA2 -0.309 3.652 3.960 0.002 0.000 0.248 147 G HA3 -0.309 3.652 3.960 0.002 0.000 0.248 147 G C 0.170 175.117 174.900 0.078 0.000 0.991 147 G CA -0.138 45.014 45.100 0.085 0.000 0.689 147 G HN 0.329 nan 8.290 nan 0.000 0.522 148 I N 1.552 122.172 120.570 0.084 0.000 2.304 148 I HA 0.257 4.428 4.170 0.002 0.000 0.291 148 I C 0.165 176.303 176.117 0.035 0.000 1.018 148 I CA -1.000 60.324 61.300 0.041 0.000 1.260 148 I CB 0.719 38.720 38.000 0.002 0.000 1.390 148 I HN -0.003 nan 8.210 nan 0.000 0.475 149 N N 5.201 123.923 118.700 0.036 0.000 2.445 149 N HA 0.252 4.993 4.740 0.002 0.000 0.264 149 N C -1.005 174.560 175.510 0.092 0.000 1.227 149 N CA -0.132 52.949 53.050 0.053 0.000 0.963 149 N CB 1.210 39.714 38.487 0.029 0.000 1.188 149 N HN 0.476 nan 8.380 nan 0.000 0.491 150 Y N -1.088 119.188 120.300 -0.040 0.000 2.457 150 Y HA 0.513 5.065 4.550 0.003 0.000 0.343 150 Y C -0.510 175.368 175.900 -0.036 0.000 0.994 150 Y CA -0.622 57.447 58.100 -0.053 0.000 1.031 150 Y CB 0.440 38.855 38.460 -0.076 0.000 1.246 150 Y HN 0.554 nan 8.280 nan 0.000 0.449 151 K N 3.804 123.713 120.400 -0.818 0.000 2.400 151 K HA 0.839 5.161 4.320 0.002 0.000 0.246 151 K C -1.646 174.368 176.600 -0.977 0.000 0.995 151 K CA -0.865 55.022 56.287 -0.668 0.000 0.840 151 K CB 2.306 34.623 32.500 -0.305 0.000 1.293 151 K HN 0.826 nan 8.250 nan 0.000 0.445 152 Q N 0.296 119.797 119.800 -0.499 0.000 2.379 152 Q HA 0.690 5.031 4.340 0.002 0.000 0.278 152 Q C -1.986 173.945 176.000 -0.115 0.000 1.068 152 Q CA -0.851 54.780 55.803 -0.287 0.000 0.816 152 Q CB 2.555 31.220 28.738 -0.121 0.000 1.387 152 Q HN 0.448 nan 8.270 nan 0.000 0.413 153 V N 3.031 122.914 119.914 -0.051 0.000 2.524 153 V HA 0.287 4.408 4.120 0.002 0.000 0.297 153 V C -1.108 174.995 176.094 0.015 0.000 1.035 153 V CA -0.901 61.388 62.300 -0.018 0.000 0.867 153 V CB 1.856 33.667 31.823 -0.020 0.000 1.004 153 V HN 0.806 nan 8.190 nan 0.000 0.426 154 D N 3.166 123.580 120.400 0.023 0.000 2.344 154 D HA 0.490 5.132 4.640 0.002 0.000 0.244 154 D C 0.311 176.631 176.300 0.032 0.000 1.134 154 D CA -0.162 53.861 54.000 0.038 0.000 0.930 154 D CB 1.075 41.899 40.800 0.041 0.000 1.175 154 D HN 0.318 nan 8.370 nan 0.000 0.437 155 L N 0.662 121.908 121.223 0.039 0.000 2.472 155 L HA 0.124 4.465 4.340 0.002 0.000 0.260 155 L C 1.114 178.001 176.870 0.028 0.000 1.209 155 L CA -0.372 54.487 54.840 0.032 0.000 0.817 155 L CB 0.196 42.277 42.059 0.036 0.000 1.106 155 L HN 0.070 nan 8.230 nan 0.000 0.479 156 K N 0.362 120.775 120.400 0.022 0.000 2.230 156 K HA 0.117 4.438 4.320 0.002 0.000 0.253 156 K C 1.302 177.917 176.600 0.026 0.000 1.008 156 K CA 0.360 56.659 56.287 0.020 0.000 0.910 156 K CB 0.821 33.329 32.500 0.013 0.000 0.994 156 K HN 0.789 nan 8.250 nan 0.000 0.495 157 E N 1.095 121.310 120.200 0.026 0.000 2.118 157 E HA -0.264 4.087 4.350 0.002 0.000 0.195 157 E C 1.548 178.167 176.600 0.032 0.000 0.992 157 E CA 2.015 58.434 56.400 0.032 0.000 0.804 157 E CB -0.999 28.719 29.700 0.029 0.000 0.741 157 E HN 0.813 nan 8.360 nan 0.000 0.458 158 D N -2.232 118.181 120.400 0.022 0.000 2.269 158 D HA 0.206 4.847 4.640 0.002 0.000 0.208 158 D C 1.633 177.939 176.300 0.010 0.000 0.963 158 D CA 1.672 55.681 54.000 0.015 0.000 0.864 158 D CB 0.026 40.830 40.800 0.007 0.000 0.936 158 D HN 0.932 nan 8.370 nan 0.000 0.505 159 G N -0.942 107.866 108.800 0.014 0.000 2.391 159 G HA2 -0.117 3.844 3.960 0.002 0.000 0.204 159 G HA3 -0.117 3.844 3.960 0.002 0.000 0.204 159 G C 0.707 175.611 174.900 0.006 0.000 1.012 159 G CA 0.307 45.413 45.100 0.010 0.000 0.651 159 G HN 0.772 nan 8.290 nan 0.000 0.494 160 K N 2.314 122.715 120.400 0.002 0.000 2.276 160 K HA 0.666 4.987 4.320 0.002 0.000 0.259 160 K C -1.879 174.724 176.600 0.005 0.000 1.001 160 K CA -0.507 55.779 56.287 -0.001 0.000 0.927 160 K CB -0.650 31.847 32.500 -0.005 0.000 0.969 160 K HN 0.388 nan 8.250 nan 0.000 0.490 161 P HA 0.062 nan 4.420 nan 0.000 0.275 161 P C -0.923 176.380 177.300 0.004 0.000 1.227 161 P CA -0.426 62.677 63.100 0.006 0.000 0.781 161 P CB 0.569 32.270 31.700 0.002 0.000 0.906 162 N N 3.087 121.791 118.700 0.007 0.000 2.605 162 N HA 0.064 4.806 4.740 0.002 0.000 0.258 162 N C 1.091 176.602 175.510 0.002 0.000 1.156 162 N CA -0.023 53.030 53.050 0.005 0.000 1.008 162 N CB -0.627 37.864 38.487 0.007 0.000 1.354 162 N HN 0.328 nan 8.380 nan 0.000 0.509 163 L N 1.660 122.883 121.223 -0.000 0.000 2.201 163 L HA -0.099 4.243 4.340 0.002 0.000 0.212 163 L C 2.460 179.328 176.870 -0.002 0.000 1.105 163 L CA 1.415 56.254 54.840 -0.002 0.000 0.775 163 L CB -0.620 41.437 42.059 -0.003 0.000 0.913 163 L HN 0.554 nan 8.230 nan 0.000 0.440 164 E N 0.742 120.941 120.200 -0.002 0.000 2.072 164 E HA -0.262 4.089 4.350 0.002 0.000 0.190 164 E C 2.014 178.612 176.600 -0.004 0.000 0.982 164 E CA 1.373 57.772 56.400 -0.002 0.000 0.803 164 E CB -0.402 29.297 29.700 -0.001 0.000 0.755 164 E HN 0.480 nan 8.360 nan 0.000 0.453 165 E N -0.013 120.185 120.200 -0.003 0.000 2.152 165 E HA 0.023 4.374 4.350 0.002 0.000 0.192 165 E C 1.885 178.479 176.600 -0.010 0.000 0.983 165 E CA 0.731 57.127 56.400 -0.006 0.000 0.818 165 E CB -0.288 29.410 29.700 -0.005 0.000 0.758 165 E HN 0.620 nan 8.360 nan 0.000 0.467 166 I N 0.580 121.146 120.570 -0.008 0.000 2.226 166 I HA -0.264 3.907 4.170 0.002 0.000 0.245 166 I C 2.120 178.231 176.117 -0.010 0.000 1.100 166 I CA 1.424 62.719 61.300 -0.009 0.000 1.374 166 I CB -0.248 37.749 38.000 -0.005 0.000 1.057 166 I HN 0.185 nan 8.210 nan 0.000 0.413 167 E N 0.708 120.904 120.200 -0.007 0.000 2.051 167 E HA -0.273 4.078 4.350 0.002 0.000 0.192 167 E C 2.164 178.759 176.600 -0.008 0.000 0.991 167 E CA 1.122 57.518 56.400 -0.006 0.000 0.799 167 E CB -0.103 29.594 29.700 -0.004 0.000 0.748 167 E HN 0.343 nan 8.360 nan 0.000 0.449 168 K N 0.960 121.355 120.400 -0.009 0.000 2.063 168 K HA -0.161 4.161 4.320 0.002 0.000 0.208 168 K C 2.076 178.668 176.600 -0.013 0.000 1.048 168 K CA 1.210 57.491 56.287 -0.010 0.000 0.928 168 K CB 0.037 32.532 32.500 -0.009 0.000 0.713 168 K HN -0.031 nan 8.250 nan 0.000 0.442 169 V N 1.635 121.538 119.914 -0.018 0.000 2.307 169 V HA -0.235 3.887 4.120 0.002 0.000 0.245 169 V C 2.322 178.402 176.094 -0.023 0.000 1.045 169 V CA 1.537 63.821 62.300 -0.026 0.000 1.024 169 V CB -0.327 31.474 31.823 -0.037 0.000 0.651 169 V HN 0.318 nan 8.190 nan 0.000 0.449 170 L N 0.223 121.434 121.223 -0.018 0.000 2.056 170 L HA -0.170 4.171 4.340 0.002 0.000 0.207 170 L C 2.972 179.836 176.870 -0.010 0.000 1.078 170 L CA 2.045 56.876 54.840 -0.014 0.000 0.749 170 L CB -0.901 41.153 42.059 -0.009 0.000 0.901 170 L HN 0.429 nan 8.230 nan 0.000 0.433 171 K N 0.448 120.843 120.400 -0.009 0.000 2.057 171 K HA -0.098 4.224 4.320 0.002 0.000 0.206 171 K C 2.018 178.614 176.600 -0.008 0.000 1.050 171 K CA 1.583 57.865 56.287 -0.007 0.000 0.935 171 K CB -1.405 31.092 32.500 -0.006 0.000 0.715 171 K HN 0.498 nan 8.250 nan 0.000 0.439 172 E N 0.882 121.076 120.200 -0.010 0.000 2.502 172 E HA 0.119 4.470 4.350 0.002 0.000 0.194 172 E C 0.131 176.723 176.600 -0.012 0.000 1.062 172 E CA 0.554 56.948 56.400 -0.010 0.000 0.867 172 E CB -0.057 29.636 29.700 -0.011 0.000 0.888 172 E HN 0.596 nan 8.360 nan 0.000 0.510 173 D N -1.019 119.374 120.400 -0.013 0.000 2.337 173 D HA 0.172 4.813 4.640 0.002 0.000 0.238 173 D C 0.119 176.412 176.300 -0.011 0.000 1.331 173 D CA -0.362 53.629 54.000 -0.014 0.000 0.967 173 D CB 0.598 41.384 40.800 -0.023 0.000 1.382 173 D HN 0.183 nan 8.370 nan 0.000 0.549 174 E N 0.801 120.997 120.200 -0.007 0.000 2.478 174 E HA -0.080 4.271 4.350 0.002 0.000 0.198 174 E C 1.309 177.907 176.600 -0.003 0.000 1.046 174 E CA 0.212 56.609 56.400 -0.004 0.000 0.870 174 E CB 0.366 30.065 29.700 -0.002 0.000 0.818 174 E HN 0.257 nan 8.360 nan 0.000 0.527 175 S N 0.523 116.220 115.700 -0.005 0.000 2.481 175 S HA -0.014 4.458 4.470 0.002 0.000 0.231 175 S C 0.909 175.506 174.600 -0.005 0.000 0.996 175 S CA 0.009 58.208 58.200 -0.003 0.000 0.942 175 S CB -0.072 63.126 63.200 -0.003 0.000 0.768 175 S HN 0.131 nan 8.310 nan 0.000 0.520 176 I N 2.988 123.552 120.570 -0.009 0.000 2.576 176 I HA 0.028 4.199 4.170 0.002 0.000 0.288 176 I C 1.429 177.546 176.117 -0.001 0.000 1.126 176 I CA 0.164 61.458 61.300 -0.010 0.000 1.362 176 I CB 0.891 38.880 38.000 -0.018 0.000 1.419 176 I HN 0.313 nan 8.210 nan 0.000 0.533 177 T N 3.596 118.152 114.554 0.002 0.000 3.023 177 T HA 0.275 4.627 4.350 0.002 0.000 0.253 177 T C 0.015 174.724 174.700 0.014 0.000 1.038 177 T CA -0.144 61.960 62.100 0.007 0.000 0.962 177 T CB 0.287 69.158 68.868 0.005 0.000 1.018 177 T HN 0.319 nan 8.240 nan 0.000 0.521 178 L N 1.276 122.510 121.223 0.019 0.000 2.422 178 L HA 0.755 5.097 4.340 0.002 0.000 0.264 178 L C -1.670 175.237 176.870 0.063 0.000 0.984 178 L CA -1.008 53.857 54.840 0.041 0.000 0.819 178 L CB 2.511 44.586 42.059 0.027 0.000 1.330 178 L HN -0.036 nan 8.230 nan 0.000 0.410 179 V N 4.048 124.017 119.914 0.093 0.000 2.409 179 V HA 0.381 4.502 4.120 0.002 0.000 0.291 179 V C -0.580 175.620 176.094 0.177 0.000 1.020 179 V CA -0.592 61.770 62.300 0.103 0.000 0.848 179 V CB 1.264 33.121 31.823 0.057 0.000 0.990 179 V HN 0.755 nan 8.190 nan 0.000 0.430 180 H N 6.303 125.438 119.070 0.108 0.000 2.604 180 H HA 0.521 5.078 4.556 0.002 0.000 0.306 180 H C -1.080 174.293 175.328 0.074 0.000 1.075 180 H CA -0.426 55.717 56.048 0.159 0.000 1.357 180 H CB 1.177 31.049 29.762 0.183 0.000 1.426 180 H HN 0.558 nan 8.280 nan 0.000 0.470 181 I N 5.733 126.107 120.570 -0.326 0.000 2.464 181 I HA 0.090 4.261 4.170 0.002 0.000 0.277 181 I C 0.001 175.909 176.117 -0.348 0.000 1.040 181 I CA -0.437 60.721 61.300 -0.236 0.000 1.153 181 I CB 1.632 39.536 38.000 -0.161 0.000 1.274 181 I HN 0.448 nan 8.210 nan 0.000 0.469 182 Q N 5.712 125.384 119.800 -0.213 0.000 2.295 182 Q HA 0.204 4.545 4.340 0.002 0.000 0.259 182 Q C 0.999 176.962 176.000 -0.061 0.000 0.976 182 Q CA -0.073 55.655 55.803 -0.124 0.000 0.923 182 Q CB 1.306 30.088 28.738 0.073 0.000 1.185 182 Q HN 0.604 nan 8.270 nan 0.000 0.410 183 R N 2.399 122.854 120.500 -0.076 0.000 2.066 183 R HA 0.041 4.382 4.340 0.002 0.000 0.224 183 R C 0.641 176.953 176.300 0.020 0.000 1.122 183 R CA 0.624 56.703 56.100 -0.036 0.000 0.974 183 R CB 0.125 30.393 30.300 -0.053 0.000 0.871 183 R HN 0.590 nan 8.270 nan 0.000 0.435 184 S N 0.019 115.756 115.700 0.061 0.000 2.572 184 S HA 0.032 4.503 4.470 0.002 0.000 0.279 184 S C 0.062 174.727 174.600 0.109 0.000 1.341 184 S CA -0.252 58.020 58.200 0.120 0.000 1.043 184 S CB 1.098 64.444 63.200 0.243 0.000 0.887 184 S HN 0.358 nan 8.310 nan 0.000 0.516 190 R N 0.437 120.855 120.500 -0.138 0.000 2.829 190 R HA 0.750 5.092 4.340 0.002 0.000 0.284 190 R C -0.649 175.562 176.300 -0.149 0.000 1.006 190 R CA -0.149 55.883 56.100 -0.114 0.000 0.844 190 R CB 0.247 30.561 30.300 0.023 0.000 1.309 190 R HN 0.973 nan 8.270 nan 0.000 0.494 191 R N 0.508 120.944 120.500 -0.108 0.000 2.491 191 R HA 0.777 5.119 4.340 0.002 0.000 0.283 191 R C 0.911 177.178 176.300 -0.055 0.000 1.072 191 R CA 0.251 56.294 56.100 -0.095 0.000 1.048 191 R CB -0.108 30.149 30.300 -0.072 0.000 0.983 191 R HN 2.350 nan 8.270 nan 0.000 0.450 192 A N 1.747 124.535 122.820 -0.054 0.000 2.407 192 A HA 0.505 4.826 4.320 0.002 0.000 0.248 192 A C 0.198 177.769 177.584 -0.022 0.000 1.082 192 A CA -0.424 51.597 52.037 -0.026 0.000 0.785 192 A CB 0.424 19.409 19.000 -0.025 0.000 1.020 192 A HN 0.965 nan 8.150 nan 0.000 0.489 193 L N 3.174 124.391 121.223 -0.011 0.000 2.385 193 L HA 0.313 4.655 4.340 0.002 0.000 0.281 193 L C -0.084 176.774 176.870 -0.021 0.000 1.106 193 L CA 0.378 55.209 54.840 -0.015 0.000 0.856 193 L CB -0.380 41.672 42.059 -0.012 0.000 1.186 193 L HN 0.600 nan 8.230 nan 0.000 0.453 194 L N 4.718 125.926 121.223 -0.025 0.000 2.468 194 L HA 0.189 4.530 4.340 0.002 0.000 0.254 194 L C 1.480 178.333 176.870 -0.030 0.000 1.171 194 L CA -0.905 53.918 54.840 -0.028 0.000 0.809 194 L CB 0.356 42.396 42.059 -0.032 0.000 1.155 194 L HN 0.525 nan 8.230 nan 0.000 0.473 195 I N 0.479 121.030 120.570 -0.031 0.000 2.208 195 I HA -0.239 3.932 4.170 0.002 0.000 0.245 195 I C 2.366 178.465 176.117 -0.030 0.000 1.097 195 I CA 1.411 62.692 61.300 -0.031 0.000 1.363 195 I CB -0.868 37.112 38.000 -0.033 0.000 1.051 195 I HN 0.787 nan 8.210 nan 0.000 0.413 196 E N 1.460 121.641 120.200 -0.031 0.000 2.110 196 E HA -0.212 4.139 4.350 0.002 0.000 0.193 196 E C 1.663 178.248 176.600 -0.025 0.000 0.988 196 E CA 1.492 57.875 56.400 -0.028 0.000 0.804 196 E CB -0.087 29.595 29.700 -0.030 0.000 0.745 196 E HN 0.368 nan 8.360 nan 0.000 0.458 197 D N -0.080 120.305 120.400 -0.025 0.000 2.144 197 D HA -0.101 4.540 4.640 0.002 0.000 0.200 197 D C 2.024 178.311 176.300 -0.023 0.000 0.978 197 D CA 0.963 54.950 54.000 -0.022 0.000 0.833 197 D CB -0.207 40.580 40.800 -0.021 0.000 0.961 197 D HN 0.316 nan 8.370 nan 0.000 0.470 198 I N 0.834 121.387 120.570 -0.028 0.000 2.208 198 I HA -0.260 3.911 4.170 0.002 0.000 0.245 198 I C 2.432 178.532 176.117 -0.027 0.000 1.097 198 I CA 1.038 62.318 61.300 -0.034 0.000 1.363 198 I CB -0.152 37.822 38.000 -0.044 0.000 1.051 198 I HN -0.037 nan 8.210 nan 0.000 0.413 199 K N 1.122 121.508 120.400 -0.023 0.000 2.057 199 K HA -0.198 4.123 4.320 0.002 0.000 0.207 199 K C 2.368 178.960 176.600 -0.015 0.000 1.049 199 K CA 1.728 58.005 56.287 -0.018 0.000 0.931 199 K CB -0.162 32.328 32.500 -0.017 0.000 0.714 199 K HN 0.362 nan 8.250 nan 0.000 0.440 200 S N 1.190 116.881 115.700 -0.015 0.000 2.400 200 S HA -0.120 4.351 4.470 0.002 0.000 0.232 200 S C 1.902 176.496 174.600 -0.010 0.000 1.025 200 S CA 1.459 59.652 58.200 -0.012 0.000 0.993 200 S CB -0.425 62.767 63.200 -0.013 0.000 0.808 200 S HN 0.271 nan 8.310 nan 0.000 0.478 201 I N 0.679 121.242 120.570 -0.012 0.000 2.333 201 I HA -0.122 4.050 4.170 0.002 0.000 0.246 201 I C 2.180 178.293 176.117 -0.008 0.000 1.106 201 I CA 0.556 61.850 61.300 -0.010 0.000 1.411 201 I CB -0.221 37.771 38.000 -0.014 0.000 1.082 201 I HN 0.207 nan 8.210 nan 0.000 0.420 202 V N 0.982 120.889 119.914 -0.011 0.000 2.261 202 V HA -0.283 3.838 4.120 0.002 0.000 0.246 202 V C 2.049 178.141 176.094 -0.002 0.000 1.047 202 V CA 2.054 64.350 62.300 -0.006 0.000 1.015 202 V CB -0.679 31.139 31.823 -0.009 0.000 0.642 202 V HN 0.364 nan 8.190 nan 0.000 0.446 203 D N -0.688 119.709 120.400 -0.004 0.000 2.149 203 D HA -0.184 4.457 4.640 0.002 0.000 0.198 203 D C 2.134 178.433 176.300 -0.002 0.000 0.990 203 D CA 1.597 55.596 54.000 -0.002 0.000 0.839 203 D CB -0.679 40.119 40.800 -0.004 0.000 0.948 203 D HN 0.533 nan 8.370 nan 0.000 0.460 204 C N 0.589 119.888 119.300 -0.003 0.000 2.429 204 C HA -0.094 4.367 4.460 0.002 0.000 0.277 204 C C 2.846 177.836 174.990 -0.001 0.000 1.262 204 C CA 1.404 60.421 59.018 -0.002 0.000 1.733 204 C CB -0.885 26.853 27.740 -0.003 0.000 2.010 204 C HN 0.277 nan 8.230 nan 0.000 0.483 205 V N -0.838 119.077 119.914 0.001 0.000 2.535 205 V HA 0.094 4.216 4.120 0.002 0.000 0.246 205 V C 2.479 178.576 176.094 0.005 0.000 1.045 205 V CA 2.153 64.455 62.300 0.003 0.000 1.058 205 V CB -0.990 30.837 31.823 0.006 0.000 0.689 205 V HN 0.387 nan 8.190 nan 0.000 0.461 206 K N 1.536 121.939 120.400 0.005 0.000 2.211 206 K HA -0.076 4.245 4.320 0.002 0.000 0.203 206 K C 2.062 178.665 176.600 0.005 0.000 1.050 206 K CA 1.542 57.833 56.287 0.007 0.000 0.945 206 K CB -0.611 31.893 32.500 0.007 0.000 0.732 206 K HN 0.621 nan 8.250 nan 0.000 0.451 207 N N 0.412 119.114 118.700 0.003 0.000 2.142 207 N HA -0.070 4.671 4.740 0.002 0.000 0.186 207 N C 1.445 176.956 175.510 0.002 0.000 1.023 207 N CA 1.373 54.424 53.050 0.002 0.000 0.852 207 N CB -0.010 38.477 38.487 0.001 0.000 0.998 207 N HN 0.206 nan 8.380 nan 0.000 0.424 208 I N -0.943 119.628 120.570 0.002 0.000 2.202 208 I HA -0.096 4.075 4.170 0.002 0.000 0.242 208 I C 0.794 176.912 176.117 0.002 0.000 1.091 208 I CA 0.696 61.997 61.300 0.001 0.000 1.368 208 I CB 0.051 38.051 38.000 -0.000 0.000 1.058 208 I HN 0.086 nan 8.210 nan 0.000 0.410 209 R N 0.097 120.599 120.500 0.004 0.000 2.772 209 R HA 0.238 4.579 4.340 0.002 0.000 0.288 209 R C 0.743 177.048 176.300 0.007 0.000 1.365 209 R CA 0.098 56.201 56.100 0.005 0.000 1.023 209 R CB 0.818 31.120 30.300 0.004 0.000 1.261 209 R HN -0.074 nan 8.270 nan 0.000 0.422 210 K N 1.755 122.160 120.400 0.008 0.000 2.218 210 K HA -0.169 4.152 4.320 0.002 0.000 0.205 210 K C 0.882 177.490 176.600 0.013 0.000 1.046 210 K CA 2.096 58.389 56.287 0.010 0.000 0.933 210 K CB -0.443 32.063 32.500 0.010 0.000 0.728 210 K HN 0.628 nan 8.250 nan 0.000 0.454 211 D N -0.153 120.254 120.400 0.012 0.000 2.350 211 D HA 0.063 4.704 4.640 0.002 0.000 0.216 211 D C 0.408 176.718 176.300 0.016 0.000 0.968 211 D CA 0.170 54.178 54.000 0.014 0.000 0.894 211 D CB -0.274 40.533 40.800 0.012 0.000 0.909 211 D HN 0.591 nan 8.370 nan 0.000 0.520 212 I N 1.639 122.218 120.570 0.016 0.000 2.533 212 I HA -0.008 4.163 4.170 0.002 0.000 0.284 212 I C 0.606 176.739 176.117 0.027 0.000 1.109 212 I CA -0.081 61.230 61.300 0.019 0.000 1.412 212 I CB 0.736 38.746 38.000 0.016 0.000 1.396 212 I HN -0.270 nan 8.210 nan 0.000 0.543 213 I N 6.222 126.812 120.570 0.034 0.000 2.352 213 I HA 0.124 4.295 4.170 0.002 0.000 0.290 213 I C -0.205 175.956 176.117 0.073 0.000 1.036 213 I CA -0.255 61.075 61.300 0.049 0.000 1.336 213 I CB 0.799 38.828 38.000 0.048 0.000 1.407 213 I HN 0.575 nan 8.210 nan 0.000 0.497 214 C N 7.246 126.585 119.300 0.065 0.000 2.289 214 C HA 0.245 4.707 4.460 0.002 0.000 0.340 214 C C 0.151 175.196 174.990 0.091 0.000 1.152 214 C CA -0.517 58.539 59.018 0.062 0.000 1.650 214 C CB -1.424 26.328 27.740 0.020 0.000 2.203 214 C HN 0.489 nan 8.230 nan 0.000 0.511 215 F N 4.027 123.951 119.950 -0.042 0.000 2.408 215 F HA 0.630 5.159 4.527 0.002 0.000 0.344 215 F C -0.274 175.441 175.800 -0.142 0.000 1.112 215 F CA -0.484 57.472 58.000 -0.073 0.000 1.096 215 F CB 0.873 39.851 39.000 -0.037 0.000 1.129 215 F HN 0.302 nan 8.300 nan 0.000 0.486 216 V N 5.609 124.979 119.914 -0.907 0.000 2.376 216 V HA 0.154 4.275 4.120 0.002 0.000 0.287 216 V C -0.745 174.770 176.094 -0.965 0.000 1.015 216 V CA -0.955 60.890 62.300 -0.758 0.000 0.834 216 V CB 1.318 32.905 31.823 -0.394 0.000 1.001 216 V HN 0.657 nan 8.190 nan 0.000 0.428 217 D N 3.934 123.832 120.400 -0.837 0.000 2.357 217 D HA -0.012 4.629 4.640 0.002 0.000 0.265 217 D C 0.789 176.877 176.300 -0.353 0.000 1.334 217 D CA 0.371 54.041 54.000 -0.549 0.000 0.984 217 D CB 0.330 40.945 40.800 -0.309 0.000 1.077 217 D HN 0.517 nan 8.370 nan 0.000 0.514 218 N N 2.741 121.239 118.700 -0.337 0.000 2.362 218 N HA 0.008 4.750 4.740 0.002 0.000 0.211 218 N C -0.674 174.780 175.510 -0.093 0.000 1.170 218 N CA -0.364 52.581 53.050 -0.174 0.000 0.828 218 N CB -0.267 38.149 38.487 -0.119 0.000 1.034 218 N HN 0.318 nan 8.380 nan 0.000 0.475 219 C N 0.634 119.840 119.300 -0.157 0.000 2.642 219 C HA 0.003 4.464 4.460 0.002 0.000 0.420 219 C C 0.834 175.788 174.990 -0.059 0.000 1.349 219 C CA 0.104 58.997 59.018 -0.209 0.000 1.821 219 C CB -1.540 25.980 27.740 -0.367 0.000 2.637 219 C HN 0.732 nan 8.230 nan 0.000 0.605 220 Y N 0.081 120.398 120.300 0.028 0.000 4.782 220 Y HA -0.288 4.264 4.550 0.002 0.000 0.273 220 Y C 1.930 177.850 175.900 0.035 0.000 0.984 220 Y CA 1.571 59.696 58.100 0.042 0.000 1.897 220 Y CB -1.943 36.541 38.460 0.040 0.000 1.230 220 Y HN 0.855 nan 8.280 nan 0.000 0.470 221 G N -0.231 108.651 108.800 0.136 0.000 3.141 221 G HA2 0.226 4.188 3.960 0.002 0.000 0.218 221 G HA3 0.226 4.188 3.960 0.002 0.000 0.218 221 G C 0.080 174.995 174.900 0.025 0.000 1.170 221 G CA -0.040 45.103 45.100 0.073 0.000 0.769 221 G HN 0.324 nan 8.290 nan 0.000 0.546 222 E N 0.545 120.758 120.200 0.022 0.000 2.324 222 E HA 0.420 4.772 4.350 0.002 0.000 0.271 222 E C -0.075 176.473 176.600 -0.087 0.000 1.028 222 E CA -0.267 56.034 56.400 -0.164 0.000 0.890 222 E CB 0.226 29.843 29.700 -0.139 0.000 1.004 222 E HN 0.227 nan 8.360 nan 0.000 0.431 226 T N -1.128 113.403 114.554 -0.039 0.000 2.915 226 T HA 0.047 4.399 4.350 0.002 0.000 0.269 226 T C 0.899 175.588 174.700 -0.018 0.000 1.071 226 T CA 0.934 63.008 62.100 -0.044 0.000 1.132 226 T CB 0.010 68.652 68.868 -0.377 0.000 0.878 226 T HN 0.211 nan 8.240 nan 0.000 0.479 227 K N 0.655 121.023 120.400 -0.052 0.000 2.132 227 K HA 0.550 4.871 4.320 0.002 0.000 0.241 227 K C -0.108 176.475 176.600 -0.027 0.000 1.000 227 K CA -0.836 55.432 56.287 -0.031 0.000 0.911 227 K CB 0.946 33.421 32.500 -0.042 0.000 1.093 227 K HN 0.129 nan 8.250 nan 0.000 0.460 228 E N 0.160 120.359 120.200 -0.001 0.000 2.393 228 E HA 0.216 4.567 4.350 0.002 0.000 0.265 228 E C -2.108 174.519 176.600 0.045 0.000 0.941 228 E CA -2.104 54.319 56.400 0.038 0.000 0.801 228 E CB 1.110 30.893 29.700 0.139 0.000 1.313 228 E HN 0.189 nan 8.360 nan 0.000 0.435 229 P HA -0.134 nan 4.420 nan 0.000 0.218 229 P C 1.179 178.484 177.300 0.008 0.000 1.148 229 P CA 1.901 64.995 63.100 -0.010 0.000 0.822 229 P CB -0.003 31.656 31.700 -0.068 0.000 0.784 230 T N -4.125 110.462 114.554 0.054 0.000 2.962 230 T HA -0.097 4.254 4.350 0.002 0.000 0.270 230 T C 1.265 176.005 174.700 0.066 0.000 1.088 230 T CA 1.060 63.200 62.100 0.065 0.000 1.127 230 T CB -0.793 68.147 68.868 0.120 0.000 0.883 230 T HN 0.057 nan 8.240 nan 0.000 0.493 231 D N 1.568 122.005 120.400 0.063 0.000 2.347 231 D HA 0.041 4.682 4.640 0.002 0.000 0.213 231 D C 1.511 177.823 176.300 0.021 0.000 0.985 231 D CA 0.607 54.633 54.000 0.043 0.000 0.879 231 D CB 0.419 41.240 40.800 0.035 0.000 0.919 231 D HN 0.576 nan 8.370 nan 0.000 0.526 232 V N -3.266 116.656 119.914 0.012 0.000 2.940 232 V HA 0.622 4.743 4.120 0.002 0.000 0.366 232 V C 1.028 177.123 176.094 0.001 0.000 1.353 232 V CA -0.011 62.290 62.300 0.001 0.000 1.232 232 V CB 0.179 31.996 31.823 -0.010 0.000 1.278 232 V HN 0.105 nan 8.190 nan 0.000 0.546 233 G N 0.051 108.857 108.800 0.009 0.000 2.137 233 G HA2 -0.035 3.926 3.960 0.002 0.000 0.237 233 G HA3 -0.035 3.926 3.960 0.002 0.000 0.237 233 G C 0.365 175.269 174.900 0.006 0.000 1.002 233 G CA 0.179 45.285 45.100 0.010 0.000 0.702 233 G HN 1.807 nan 8.290 nan 0.000 0.515 234 A N -0.267 122.553 122.820 0.000 0.000 2.401 234 A HA 0.595 4.916 4.320 0.002 0.000 0.259 234 A C 1.076 178.664 177.584 0.007 0.000 1.103 234 A CA 0.667 52.698 52.037 -0.011 0.000 0.789 234 A CB 0.403 19.375 19.000 -0.046 0.000 1.035 234 A HN 0.163 nan 8.150 nan 0.000 0.491 235 D N -0.087 120.327 120.400 0.023 0.000 2.234 235 D HA 0.220 4.861 4.640 0.002 0.000 0.205 235 D C 0.003 176.335 176.300 0.053 0.000 0.962 235 D CA 1.170 55.195 54.000 0.041 0.000 0.855 235 D CB 0.036 40.867 40.800 0.051 0.000 0.951 235 D HN 0.338 nan 8.370 nan 0.000 0.500 236 L N -0.126 121.136 121.223 0.065 0.000 2.653 236 L HA 0.409 4.750 4.340 0.002 0.000 0.257 236 L C -1.921 174.938 176.870 -0.018 0.000 0.969 236 L CA -0.932 53.964 54.840 0.094 0.000 0.869 236 L CB 1.671 43.869 42.059 0.231 0.000 1.439 236 L HN -0.000 nan 8.230 nan 0.000 0.414 237 I N 0.484 120.982 120.570 -0.120 0.000 3.095 237 I HA 1.046 5.217 4.170 0.002 0.000 0.310 237 I C -1.116 174.796 176.117 -0.342 0.000 1.196 237 I CA -0.677 60.389 61.300 -0.390 0.000 0.985 237 I CB 2.177 39.961 38.000 -0.360 0.000 1.250 237 I HN 0.858 nan 8.210 nan 0.000 0.446 238 A N 1.700 124.204 122.820 -0.527 0.000 2.587 238 A HA 1.018 5.339 4.320 0.002 0.000 0.293 238 A C -0.594 176.500 177.584 -0.818 0.000 1.087 238 A CA -0.183 51.484 52.037 -0.615 0.000 0.692 238 A CB 1.632 20.530 19.000 -0.170 0.000 1.291 238 A HN 1.559 nan 8.150 nan 0.000 0.407 239 G N -0.724 107.403 108.800 -1.121 0.000 2.547 239 G HA2 0.570 4.531 3.960 0.002 0.000 0.291 239 G HA3 0.570 4.531 3.960 0.002 0.000 0.291 239 G C -0.963 173.688 174.900 -0.414 0.000 1.471 239 G CA 0.286 44.970 45.100 -0.694 0.000 0.798 239 G HN 1.371 nan 8.290 nan 0.000 0.504 240 S N -0.597 115.006 115.700 -0.161 0.000 2.537 240 S HA 0.389 4.861 4.470 0.002 0.000 0.275 240 S C 1.442 176.102 174.600 0.100 0.000 1.272 240 S CA -0.749 57.416 58.200 -0.058 0.000 1.050 240 S CB 0.738 63.873 63.200 -0.107 0.000 0.961 240 S HN 0.465 nan 8.310 nan 0.000 0.496 241 L N 4.875 126.179 121.223 0.134 0.000 2.395 241 L HA 0.138 4.479 4.340 0.002 0.000 0.218 241 L C 1.143 178.088 176.870 0.125 0.000 1.130 241 L CA 0.366 55.310 54.840 0.173 0.000 0.826 241 L CB -0.517 41.642 42.059 0.167 0.000 0.941 241 L HN 0.704 nan 8.230 nan 0.000 0.451 245 I N 1.483 122.175 120.570 0.204 0.000 2.614 245 I HA 0.005 4.176 4.170 0.002 0.000 0.258 245 I C 1.583 177.821 176.117 0.202 0.000 1.189 245 I CA 1.453 62.886 61.300 0.223 0.000 1.462 245 I CB -0.043 38.005 38.000 0.079 0.000 1.092 245 I HN 0.367 nan 8.210 nan 0.000 0.442 246 G N -0.290 108.617 108.800 0.179 0.000 2.712 246 G HA2 0.012 3.973 3.960 0.002 0.000 0.212 246 G HA3 0.012 3.973 3.960 0.002 0.000 0.212 246 G C 1.323 176.306 174.900 0.138 0.000 1.142 246 G CA 0.423 45.621 45.100 0.163 0.000 0.789 246 G HN 0.588 nan 8.290 nan 0.000 0.535 247 G N -0.544 108.334 108.800 0.129 0.000 2.258 247 G HA2 0.133 4.094 3.960 0.002 0.000 0.274 247 G HA3 0.133 4.094 3.960 0.002 0.000 0.274 247 G C 1.377 176.336 174.900 0.097 0.000 1.021 247 G CA 1.105 46.265 45.100 0.101 0.000 0.798 247 G HN 1.822 nan 8.290 nan 0.000 0.507 248 G N -1.355 107.511 108.800 0.111 0.000 2.234 248 G HA2 -0.365 3.596 3.960 0.002 0.000 0.260 248 G HA3 -0.365 3.596 3.960 0.002 0.000 0.260 248 G C 1.228 176.179 174.900 0.085 0.000 0.987 248 G CA 0.969 46.135 45.100 0.109 0.000 0.625 248 G HN 1.117 nan 8.290 nan 0.000 0.532 249 I N 1.253 121.868 120.570 0.074 0.000 2.927 249 I HA 0.319 4.491 4.170 0.002 0.000 0.268 249 I C 2.037 178.196 176.117 0.070 0.000 1.153 249 I CA 0.563 61.894 61.300 0.052 0.000 1.459 249 I CB -0.200 37.827 38.000 0.043 0.000 1.149 249 I HN 0.337 nan 8.210 nan 0.000 0.443 250 A N 3.596 126.472 122.820 0.094 0.000 2.553 250 A HA 0.053 4.374 4.320 0.002 0.000 0.258 250 A C -1.258 176.376 177.584 0.084 0.000 1.069 250 A CA -0.698 51.398 52.037 0.098 0.000 0.767 250 A CB -0.500 18.573 19.000 0.121 0.000 0.997 250 A HN 0.161 nan 8.150 nan 0.000 0.512 251 P HA -0.005 nan 4.420 nan 0.000 0.222 251 P C 0.644 177.972 177.300 0.048 0.000 1.153 251 P CA 1.542 64.675 63.100 0.055 0.000 0.798 251 P CB 0.322 32.045 31.700 0.037 0.000 0.796 252 T N -3.411 111.172 114.554 0.049 0.000 2.658 252 T HA 0.530 4.881 4.350 0.002 0.000 0.306 252 T C -1.048 173.693 174.700 0.068 0.000 1.544 252 T CA 0.408 62.536 62.100 0.046 0.000 0.991 252 T CB 0.910 69.782 68.868 0.006 0.000 1.774 252 T HN 0.330 nan 8.240 nan 0.000 0.479 253 G N -0.777 108.073 108.800 0.084 0.000 2.566 253 G HA2 0.456 4.417 3.960 0.002 0.000 0.599 253 G HA3 0.456 4.417 3.960 0.002 0.000 0.599 253 G C -0.104 174.884 174.900 0.146 0.000 1.292 253 G CA -0.067 45.119 45.100 0.144 0.000 0.922 253 G HN 1.820 nan 8.290 nan 0.000 0.514 254 G N -1.646 107.262 108.800 0.179 0.000 2.682 254 G HA2 1.032 4.993 3.960 0.002 0.000 0.290 254 G HA3 1.032 4.993 3.960 0.002 0.000 0.290 254 G C -1.040 173.799 174.900 -0.102 0.000 1.425 254 G CA 0.368 45.409 45.100 -0.098 0.000 0.807 254 G HN 2.164 nan 8.290 nan 0.000 0.482 255 Y N -1.707 118.385 120.300 -0.346 0.000 2.609 255 Y HA 0.876 5.427 4.550 0.002 0.000 0.342 255 Y C -1.485 174.226 175.900 -0.314 0.000 1.058 255 Y CA -1.728 56.206 58.100 -0.276 0.000 1.055 255 Y CB 1.796 40.179 38.460 -0.128 0.000 1.292 255 Y HN 0.531 nan 8.280 nan 0.000 0.476 256 L N 2.060 123.217 121.223 -0.110 0.000 2.482 256 L HA 0.895 5.237 4.340 0.002 0.000 0.263 256 L C -1.212 175.656 176.870 -0.003 0.000 0.957 256 L CA -1.113 53.638 54.840 -0.149 0.000 0.836 256 L CB 2.541 44.531 42.059 -0.115 0.000 1.324 256 L HN 1.023 nan 8.230 nan 0.000 0.406 257 A N 1.754 124.534 122.820 -0.067 0.000 2.459 257 A HA 0.980 5.302 4.320 0.002 0.000 0.296 257 A C -0.415 177.140 177.584 -0.048 0.000 1.039 257 A CA 0.224 52.229 52.037 -0.055 0.000 0.698 257 A CB 1.855 20.739 19.000 -0.193 0.000 1.261 257 A HN 0.915 nan 8.150 nan 0.000 0.405 258 G N -0.486 108.320 108.800 0.009 0.000 2.356 258 G HA2 0.546 4.507 3.960 0.002 0.000 0.281 258 G HA3 0.546 4.507 3.960 0.002 0.000 0.281 258 G C -0.243 174.678 174.900 0.035 0.000 1.246 258 G CA 0.350 45.464 45.100 0.023 0.000 0.889 258 G HN 1.228 nan 8.290 nan 0.000 0.486 259 T N -0.220 114.355 114.554 0.034 0.000 2.898 259 T HA 0.238 4.590 4.350 0.002 0.000 0.301 259 T C 1.645 176.361 174.700 0.026 0.000 1.049 259 T CA 0.750 62.869 62.100 0.033 0.000 1.095 259 T CB 0.896 69.784 68.868 0.032 0.000 0.976 259 T HN 0.647 nan 8.240 nan 0.000 0.539 260 K N 1.740 122.155 120.400 0.026 0.000 2.103 260 K HA -0.174 4.147 4.320 0.002 0.000 0.207 260 K C 1.667 178.275 176.600 0.014 0.000 1.048 260 K CA 2.173 58.471 56.287 0.018 0.000 0.930 260 K CB -0.203 32.311 32.500 0.022 0.000 0.716 260 K HN 0.720 nan 8.250 nan 0.000 0.444 261 D N -0.223 120.191 120.400 0.023 0.000 2.097 261 D HA -0.132 4.510 4.640 0.002 0.000 0.197 261 D C 1.688 178.002 176.300 0.022 0.000 0.984 261 D CA 1.263 55.280 54.000 0.030 0.000 0.826 261 D CB -0.074 40.746 40.800 0.034 0.000 0.973 261 D HN 0.288 nan 8.370 nan 0.000 0.460 262 C N 0.310 119.622 119.300 0.019 0.000 2.440 262 C HA -0.007 4.454 4.460 0.002 0.000 0.278 262 C C 2.621 177.607 174.990 -0.006 0.000 1.295 262 C CA -0.101 58.925 59.018 0.013 0.000 1.738 262 C CB -0.850 26.907 27.740 0.029 0.000 1.987 262 C HN 0.441 nan 8.230 nan 0.000 0.492 263 I N 1.137 121.701 120.570 -0.010 0.000 2.252 263 I HA -0.119 4.052 4.170 0.002 0.000 0.245 263 I C 2.452 178.512 176.117 -0.094 0.000 1.102 263 I CA 1.598 62.881 61.300 -0.029 0.000 1.385 263 I CB -1.421 36.571 38.000 -0.014 0.000 1.064 263 I HN 0.501 nan 8.210 nan 0.000 0.414 264 E N 0.890 121.021 120.200 -0.116 0.000 2.047 264 E HA -0.202 4.149 4.350 0.002 0.000 0.191 264 E C 2.139 178.501 176.600 -0.397 0.000 0.987 264 E CA 1.023 57.259 56.400 -0.274 0.000 0.799 264 E CB -0.025 29.593 29.700 -0.137 0.000 0.752 264 E HN 0.423 nan 8.360 nan 0.000 0.449 265 K N 0.081 120.429 120.400 -0.088 0.000 2.147 265 K HA -0.100 4.221 4.320 0.002 0.000 0.205 265 K C 2.159 178.766 176.600 0.012 0.000 1.049 265 K CA 1.492 57.817 56.287 0.063 0.000 0.936 265 K CB -0.051 32.497 32.500 0.080 0.000 0.722 265 K HN 0.070 nan 8.250 nan 0.000 0.446 266 T N 0.484 115.011 114.554 -0.045 0.000 2.857 266 T HA -0.114 4.238 4.350 0.002 0.000 0.266 266 T C 2.069 176.757 174.700 -0.020 0.000 1.048 266 T CA 1.502 63.598 62.100 -0.006 0.000 1.139 266 T CB -0.168 68.706 68.868 0.009 0.000 0.874 266 T HN 0.357 nan 8.240 nan 0.000 0.455 267 S N 1.039 116.647 115.700 -0.154 0.000 2.419 267 S HA -0.141 4.330 4.470 0.002 0.000 0.233 267 S C 1.741 176.242 174.600 -0.165 0.000 1.016 267 S CA 0.829 58.909 58.200 -0.200 0.000 0.974 267 S CB -0.822 62.190 63.200 -0.313 0.000 0.786 267 S HN 0.513 nan 8.310 nan 0.000 0.492 268 Y N 1.916 122.210 120.300 -0.011 0.000 2.439 268 Y HA 0.214 4.765 4.550 0.002 0.000 0.292 268 Y C 2.693 178.570 175.900 -0.037 0.000 1.130 268 Y CA 0.589 58.673 58.100 -0.026 0.000 1.254 268 Y CB -0.606 37.841 38.460 -0.021 0.000 1.000 268 Y HN 0.271 nan 8.280 nan 0.000 0.554 269 R N 0.689 121.250 120.500 0.102 0.000 2.055 269 R HA -0.076 4.265 4.340 0.002 0.000 0.226 269 R C 2.026 178.338 176.300 0.020 0.000 1.135 269 R CA 1.066 57.188 56.100 0.036 0.000 0.959 269 R CB -1.137 29.201 30.300 0.063 0.000 0.854 269 R HN 0.282 nan 8.270 nan 0.000 0.431 270 L N 0.271 121.516 121.223 0.037 0.000 2.043 270 L HA -0.130 4.211 4.340 0.002 0.000 0.212 270 L C 0.878 177.703 176.870 -0.076 0.000 1.075 270 L CA 2.187 57.014 54.840 -0.022 0.000 0.752 270 L CB -0.620 41.334 42.059 -0.175 0.000 0.891 270 L HN 0.384 nan 8.230 nan 0.000 0.432 271 T N -1.830 112.688 114.554 -0.061 0.000 1.878 271 T HA 0.564 4.916 4.350 0.002 0.000 0.182 271 T C -0.373 174.329 174.700 0.004 0.000 0.686 271 T CA 0.369 62.438 62.100 -0.053 0.000 1.483 271 T CB 0.540 69.367 68.868 -0.068 0.000 3.294 271 T HN 0.063 nan 8.240 nan 0.000 0.405 272 V N -1.115 118.833 119.914 0.057 0.000 3.087 272 V HA 0.626 4.747 4.120 0.002 0.000 0.306 272 V C -3.318 172.836 176.094 0.099 0.000 1.187 272 V CA -2.981 59.349 62.300 0.051 0.000 0.999 272 V CB 1.399 33.229 31.823 0.011 0.000 1.049 272 V HN 0.322 nan 8.190 nan 0.000 0.431 273 P HA 0.415 nan 4.420 nan 0.000 0.264 273 P C 0.996 178.180 177.300 -0.195 0.000 1.193 273 P CA 1.921 64.852 63.100 -0.280 0.000 0.763 273 P CB 0.844 32.371 31.700 -0.289 0.000 0.810 274 G N 2.294 110.946 108.800 -0.247 0.000 2.313 274 G HA2 -0.245 3.716 3.960 0.002 0.000 0.215 274 G HA3 -0.245 3.716 3.960 0.002 0.000 0.215 274 G C 0.768 175.714 174.900 0.077 0.000 1.023 274 G CA 0.212 45.272 45.100 -0.067 0.000 0.626 274 G HN 0.471 nan 8.290 nan 0.000 0.503 275 I N 0.634 121.287 120.570 0.139 0.000 3.196 275 I HA 0.420 4.591 4.170 0.002 0.000 0.248 275 I C 2.350 178.574 176.117 0.178 0.000 1.105 275 I CA 1.079 62.462 61.300 0.137 0.000 1.482 275 I CB -0.404 37.643 38.000 0.079 0.000 1.400 275 I HN 0.895 nan 8.210 nan 0.000 0.464 276 G N 1.269 110.201 108.800 0.221 0.000 2.591 276 G HA2 -0.344 3.617 3.960 0.002 0.000 0.298 276 G HA3 -0.344 3.617 3.960 0.002 0.000 0.298 276 G C 0.953 175.802 174.900 -0.085 0.000 1.195 276 G CA 0.240 45.354 45.100 0.023 0.000 0.989 276 G HN 0.528 nan 8.290 nan 0.000 0.551 277 G N 0.357 109.078 108.800 -0.132 0.000 2.920 277 G HA2 0.422 4.383 3.960 0.002 0.000 0.208 277 G HA3 0.422 4.383 3.960 0.002 0.000 0.208 277 G C 1.453 176.312 174.900 -0.069 0.000 1.159 277 G CA 1.878 46.910 45.100 -0.113 0.000 0.784 277 G HN 1.564 nan 8.290 nan 0.000 0.535 278 E N -0.482 119.704 120.200 -0.022 0.000 2.160 278 E HA -0.037 4.314 4.350 0.002 0.000 0.195 278 E C 1.086 177.655 176.600 -0.051 0.000 0.991 278 E CA 1.133 57.550 56.400 0.027 0.000 0.810 278 E CB -0.453 29.313 29.700 0.110 0.000 0.742 278 E HN 0.460 nan 8.360 nan 0.000 0.466 279 C N -1.671 117.549 119.300 -0.133 0.000 2.562 279 C HA 0.917 5.378 4.460 0.002 0.000 0.332 279 C C 0.794 175.650 174.990 -0.222 0.000 1.201 279 C CA -0.030 58.840 59.018 -0.246 0.000 1.803 279 C CB 1.378 28.982 27.740 -0.226 0.000 2.328 279 C HN 1.127 nan 8.230 nan 0.000 0.500 280 G N 1.983 110.650 108.800 -0.222 0.000 2.648 280 G HA2 0.242 4.203 3.960 0.002 0.000 0.317 280 G HA3 0.242 4.203 3.960 0.002 0.000 0.317 280 G C -0.551 174.282 174.900 -0.111 0.000 1.216 280 G CA -0.111 44.857 45.100 -0.220 0.000 1.210 280 G HN 1.175 nan 8.290 nan 0.000 0.583 281 S N 0.712 116.281 115.700 -0.218 0.000 2.592 281 S HA 0.598 5.069 4.470 0.002 0.000 0.271 281 S C 1.559 175.806 174.600 -0.588 0.000 1.326 281 S CA 0.537 58.541 58.200 -0.328 0.000 1.024 281 S CB 1.593 64.590 63.200 -0.338 0.000 0.921 281 S HN 1.791 nan 8.310 nan 0.000 0.527 282 T N -1.626 112.709 114.554 -0.364 0.000 3.194 282 T HA 0.154 4.506 4.350 0.002 0.000 0.251 282 T C 0.305 174.931 174.700 -0.123 0.000 1.132 282 T CA -0.212 61.739 62.100 -0.248 0.000 1.028 282 T CB -1.235 67.617 68.868 -0.027 0.000 0.976 282 T HN 0.806 nan 8.240 nan 0.000 0.535 283 F N 0.845 120.780 119.950 -0.025 0.000 2.973 283 F HA -0.175 4.353 4.527 0.001 0.000 0.299 283 F C 1.460 177.261 175.800 0.001 0.000 0.737 283 F CA 0.714 58.699 58.000 -0.025 0.000 1.151 283 F CB -2.301 36.663 39.000 -0.061 0.000 1.440 283 F HN 0.604 nan 8.300 nan 0.000 0.367 284 G N -0.285 108.591 108.800 0.128 0.000 2.176 284 G HA2 -0.010 3.951 3.960 0.002 0.000 0.252 284 G HA3 -0.010 3.951 3.960 0.002 0.000 0.252 284 G C 0.221 175.191 174.900 0.118 0.000 1.024 284 G CA 0.549 45.716 45.100 0.113 0.000 0.755 284 G HN 1.800 nan 8.290 nan 0.000 0.507 285 V N -3.291 116.706 119.914 0.137 0.000 2.925 285 V HA 0.596 4.717 4.120 0.002 0.000 0.361 285 V C 1.379 177.553 176.094 0.133 0.000 1.361 285 V CA 0.582 62.952 62.300 0.116 0.000 1.184 285 V CB 0.242 32.127 31.823 0.103 0.000 1.245 285 V HN 0.567 nan 8.190 nan 0.000 0.575 286 V N 0.945 120.965 119.914 0.177 0.000 2.649 286 V HA 0.010 4.131 4.120 0.002 0.000 0.248 286 V C 2.604 178.922 176.094 0.375 0.000 1.054 286 V CA 2.274 64.720 62.300 0.244 0.000 1.073 286 V CB 0.058 32.066 31.823 0.307 0.000 0.699 286 V HN 0.725 nan 8.190 nan 0.000 0.463 287 R N 0.937 121.608 120.500 0.286 0.000 2.091 287 R HA -0.086 4.255 4.340 0.002 0.000 0.238 287 R C 1.548 177.897 176.300 0.082 0.000 1.136 287 R CA 1.326 57.454 56.100 0.047 0.000 0.959 287 R CB -0.302 29.730 30.300 -0.448 0.000 0.856 287 R HN 0.729 nan 8.270 nan 0.000 0.437 291 Q N 1.066 121.107 119.800 0.403 0.000 2.135 291 Q HA -0.104 4.237 4.340 0.002 0.000 0.204 291 Q C 2.117 178.249 176.000 0.219 0.000 0.981 291 Q CA 2.011 57.945 55.803 0.217 0.000 0.856 291 Q CB -0.330 28.445 28.738 0.063 0.000 0.902 291 Q HN 0.611 nan 8.270 nan 0.000 0.425 292 G N 0.824 109.749 108.800 0.209 0.000 2.402 292 G HA2 -0.246 3.716 3.960 0.002 0.000 0.216 292 G HA3 -0.246 3.716 3.960 0.002 0.000 0.216 292 G C 1.289 176.297 174.900 0.180 0.000 1.162 292 G CA 0.717 45.919 45.100 0.170 0.000 0.777 292 G HN 0.383 nan 8.290 nan 0.000 0.539 293 L N -0.495 120.882 121.223 0.257 0.000 2.093 293 L HA 0.188 4.530 4.340 0.002 0.000 0.208 293 L C 2.362 179.320 176.870 0.148 0.000 1.085 293 L CA 1.386 56.357 54.840 0.219 0.000 0.755 293 L CB -0.577 41.654 42.059 0.288 0.000 0.904 293 L HN 0.199 nan 8.230 nan 0.000 0.435 294 F N -0.543 119.444 119.950 0.063 0.000 2.186 294 F HA -0.103 4.426 4.527 0.002 0.000 0.299 294 F C 1.937 177.633 175.800 -0.173 0.000 1.090 294 F CA 1.478 59.392 58.000 -0.143 0.000 1.307 294 F CB -0.042 38.781 39.000 -0.296 0.000 1.019 294 F HN 0.019 nan 8.300 nan 0.000 0.489 295 L N -0.730 120.478 121.223 -0.025 0.000 2.509 295 L HA 0.083 4.424 4.340 0.002 0.000 0.222 295 L C 2.541 179.344 176.870 -0.110 0.000 1.123 295 L CA 0.513 55.302 54.840 -0.084 0.000 0.856 295 L CB -0.933 41.141 42.059 0.026 0.000 0.985 295 L HN 0.154 nan 8.230 nan 0.000 0.456 296 A N 1.499 124.232 122.820 -0.146 0.000 1.873 296 A HA -0.155 4.166 4.320 0.002 0.000 0.218 296 A C -0.090 177.309 177.584 -0.309 0.000 1.193 296 A CA 1.821 53.774 52.037 -0.140 0.000 0.629 296 A CB -1.762 17.221 19.000 -0.028 0.000 0.826 296 A HN 0.258 nan 8.150 nan 0.000 0.447 297 P HA -0.161 nan 4.420 nan 0.000 0.216 297 P C 1.300 178.458 177.300 -0.235 0.000 1.150 297 P CA 1.791 64.523 63.100 -0.613 0.000 0.837 297 P CB -0.135 31.125 31.700 -0.733 0.000 0.786 298 H N -0.743 118.161 119.070 -0.277 0.000 2.294 298 H HA -0.006 4.551 4.556 0.002 0.000 0.306 298 H C 1.883 177.156 175.328 -0.091 0.000 1.065 298 H CA 1.256 57.202 56.048 -0.170 0.000 1.343 298 H CB -0.578 29.082 29.762 -0.169 0.000 1.396 298 H HN -0.174 nan 8.280 nan 0.000 0.506 299 I N 0.757 121.350 120.570 0.037 0.000 2.286 299 I HA -0.175 3.996 4.170 0.002 0.000 0.248 299 I C 1.181 177.307 176.117 0.015 0.000 1.115 299 I CA 0.652 61.976 61.300 0.040 0.000 1.392 299 I CB -1.256 36.796 38.000 0.085 0.000 1.065 299 I HN 0.170 nan 8.210 nan 0.000 0.418 303 A N 1.713 124.565 122.820 0.054 0.000 1.902 303 A HA -0.094 4.227 4.320 0.002 0.000 0.217 303 A C 2.221 179.836 177.584 0.052 0.000 1.181 303 A CA 1.700 53.787 52.037 0.083 0.000 0.623 303 A CB -0.442 18.616 19.000 0.095 0.000 0.818 303 A HN 0.135 nan 8.150 nan 0.000 0.443 304 L N -0.134 121.082 121.223 -0.012 0.000 2.017 304 L HA -0.131 4.211 4.340 0.002 0.000 0.208 304 L C 2.273 179.075 176.870 -0.112 0.000 1.073 304 L CA 2.205 57.012 54.840 -0.055 0.000 0.745 304 L CB -0.502 41.502 42.059 -0.091 0.000 0.894 304 L HN 0.337 nan 8.230 nan 0.000 0.432 305 K N -0.867 119.372 120.400 -0.269 0.000 2.063 305 K HA -0.139 4.182 4.320 0.002 0.000 0.208 305 K C 1.971 178.661 176.600 0.149 0.000 1.048 305 K CA 1.282 57.234 56.287 -0.559 0.000 0.928 305 K CB -0.717 31.125 32.500 -1.096 0.000 0.713 305 K HN 0.556 nan 8.250 nan 0.000 0.442 306 G N 0.855 109.881 108.800 0.377 0.000 2.422 306 G HA2 -0.249 3.713 3.960 0.002 0.000 0.218 306 G HA3 -0.249 3.713 3.960 0.002 0.000 0.218 306 G C 1.573 176.631 174.900 0.264 0.000 1.146 306 G CA 0.911 46.266 45.100 0.425 0.000 0.769 306 G HN 0.362 nan 8.290 nan 0.000 0.547 307 A N 0.590 123.509 122.820 0.165 0.000 1.930 307 A HA 0.137 4.459 4.320 0.002 0.000 0.217 307 A C 2.364 180.036 177.584 0.146 0.000 1.175 307 A CA 1.023 53.133 52.037 0.121 0.000 0.627 307 A CB -0.265 18.772 19.000 0.062 0.000 0.815 307 A HN 0.375 nan 8.150 nan 0.000 0.443 308 I N -0.861 119.815 120.570 0.176 0.000 2.252 308 I HA -0.193 3.978 4.170 0.002 0.000 0.245 308 I C 2.398 178.701 176.117 0.310 0.000 1.102 308 I CA 0.976 62.423 61.300 0.246 0.000 1.385 308 I CB -0.221 37.956 38.000 0.294 0.000 1.064 308 I HN 0.381 nan 8.210 nan 0.000 0.414 309 L N 0.567 122.031 121.223 0.402 0.000 2.046 309 L HA -0.232 4.110 4.340 0.002 0.000 0.208 309 L C 2.602 179.612 176.870 0.234 0.000 1.077 309 L CA 1.746 56.801 54.840 0.359 0.000 0.747 309 L CB -0.773 41.620 42.059 0.556 0.000 0.896 309 L HN 0.399 nan 8.230 nan 0.000 0.432 310 C N -0.565 118.865 119.300 0.217 0.000 2.413 310 C HA -0.116 4.345 4.460 0.002 0.000 0.277 310 C C 3.137 178.189 174.990 0.103 0.000 1.265 310 C CA 1.334 60.446 59.018 0.158 0.000 1.752 310 C CB -1.428 26.404 27.740 0.154 0.000 1.998 310 C HN 0.765 nan 8.230 nan 0.000 0.489 311 S N 0.258 116.024 115.700 0.110 0.000 2.355 311 S HA -0.161 4.311 4.470 0.002 0.000 0.222 311 S C 2.031 176.687 174.600 0.092 0.000 1.031 311 S CA 1.760 60.013 58.200 0.087 0.000 0.993 311 S CB -0.561 62.708 63.200 0.115 0.000 0.859 311 S HN 0.597 nan 8.310 nan 0.000 0.453 312 R N 0.727 121.281 120.500 0.090 0.000 2.062 312 R HA 0.250 4.591 4.340 0.002 0.000 0.229 312 R C 1.036 177.325 176.300 -0.018 0.000 1.128 312 R CA 0.290 56.371 56.100 -0.031 0.000 0.960 312 R CB -0.813 29.362 30.300 -0.209 0.000 0.855 312 R HN 0.611 nan 8.270 nan 0.000 0.432 316 L N 1.397 122.624 121.223 0.006 0.000 2.141 316 L HA 0.048 4.389 4.340 0.002 0.000 0.209 316 L C 2.516 179.381 176.870 -0.008 0.000 1.094 316 L CA 1.402 56.234 54.840 -0.013 0.000 0.763 316 L CB -0.291 41.752 42.059 -0.025 0.000 0.908 316 L HN 0.244 nan 8.230 nan 0.000 0.437 317 A N -0.261 122.581 122.820 0.036 0.000 2.066 317 A HA 0.169 4.490 4.320 0.002 0.000 0.218 317 A C 1.610 179.081 177.584 -0.188 0.000 1.157 317 A CA 1.115 53.172 52.037 0.032 0.000 0.670 317 A CB -0.364 18.773 19.000 0.230 0.000 0.804 317 A HN 0.529 nan 8.150 nan 0.000 0.453 318 G N -2.339 106.317 108.800 -0.239 0.000 2.245 318 G HA2 -0.046 3.915 3.960 0.002 0.000 0.130 318 G HA3 -0.046 3.915 3.960 0.002 0.000 0.130 318 G C -0.356 174.157 174.900 -0.646 0.000 1.040 318 G CA -0.270 44.584 45.100 -0.411 0.000 0.713 318 G HN 0.295 nan 8.290 nan 0.000 0.488 319 F N -0.201 119.700 119.950 -0.082 0.000 2.593 319 F HA 0.734 5.262 4.527 0.003 0.000 0.320 319 F C 0.449 176.200 175.800 -0.081 0.000 1.060 319 F CA -0.295 57.622 58.000 -0.139 0.000 0.940 319 F CB 1.404 40.215 39.000 -0.315 0.000 1.268 319 F HN 0.242 nan 8.300 nan 0.000 0.475 320 E N 1.197 121.494 120.200 0.161 0.000 2.223 320 E HA 0.592 4.944 4.350 0.002 0.000 0.282 320 E C -0.525 176.238 176.600 0.272 0.000 1.046 320 E CA -0.409 56.120 56.400 0.215 0.000 0.857 320 E CB 0.494 30.334 29.700 0.234 0.000 1.055 320 E HN 0.687 nan 8.360 nan 0.000 0.409 324 K N -0.500 119.838 120.400 -0.103 0.000 2.138 324 K HA 0.185 4.507 4.320 0.002 0.000 0.251 324 K C 1.013 177.608 176.600 -0.009 0.000 1.015 324 K CA 0.144 56.413 56.287 -0.030 0.000 0.917 324 K CB -0.153 32.310 32.500 -0.062 0.000 1.021 324 K HN 0.757 nan 8.250 nan 0.000 0.485 325 Y N 0.535 120.830 120.300 -0.008 0.000 2.207 325 Y HA -0.138 4.414 4.550 0.002 0.000 0.287 325 Y C 1.032 176.943 175.900 0.018 0.000 1.156 325 Y CA 1.637 59.749 58.100 0.021 0.000 1.182 325 Y CB -0.412 38.069 38.460 0.035 0.000 0.979 325 Y HN 0.673 nan 8.280 nan 0.000 0.521 326 D N 0.176 120.053 120.400 -0.872 0.000 2.722 326 D HA 0.144 4.785 4.640 0.002 0.000 0.239 326 D C -0.704 175.405 176.300 -0.317 0.000 1.249 326 D CA -0.260 53.360 54.000 -0.633 0.000 0.830 326 D CB -0.535 39.733 40.800 -0.888 0.000 1.025 326 D HN 0.587 nan 8.370 nan 0.000 0.486 327 E N 0.175 120.250 120.200 -0.208 0.000 2.212 327 E HA 0.289 4.641 4.350 0.002 0.000 0.268 327 E C -0.578 175.963 176.600 -0.098 0.000 0.902 327 E CA -1.230 55.086 56.400 -0.140 0.000 0.779 327 E CB 1.840 31.463 29.700 -0.128 0.000 1.172 327 E HN -0.134 nan 8.360 nan 0.000 0.409 328 K N 2.301 122.652 120.400 -0.082 0.000 2.401 328 K HA 0.083 4.405 4.320 0.002 0.000 0.278 328 K C -0.718 175.848 176.600 -0.056 0.000 1.018 328 K CA 0.440 56.689 56.287 -0.063 0.000 0.981 328 K CB 0.490 32.956 32.500 -0.057 0.000 0.933 328 K HN 0.358 nan 8.250 nan 0.000 0.477 329 R N 2.730 123.202 120.500 -0.046 0.000 2.589 329 R HA 0.458 4.799 4.340 0.002 0.000 0.293 329 R C 0.416 176.703 176.300 -0.022 0.000 0.963 329 R CA 0.042 56.120 56.100 -0.036 0.000 0.905 329 R CB 1.689 31.970 30.300 -0.032 0.000 1.144 329 R HN 0.822 nan 8.270 nan 0.000 0.459 330 S N 1.432 117.124 115.700 -0.014 0.000 2.539 330 S HA 0.088 4.559 4.470 0.002 0.000 0.221 330 S C 0.140 174.757 174.600 0.029 0.000 0.987 330 S CA 0.120 58.320 58.200 0.001 0.000 0.929 330 S CB 0.023 63.221 63.200 -0.004 0.000 0.832 330 S HN 0.698 nan 8.310 nan 0.000 0.492 331 D N -1.061 119.355 120.400 0.028 0.000 2.671 331 D HA 0.143 4.784 4.640 0.002 0.000 0.273 331 D C 0.307 176.616 176.300 0.015 0.000 1.264 331 D CA -0.567 53.468 54.000 0.057 0.000 0.788 331 D CB 0.004 40.843 40.800 0.064 0.000 1.324 331 D HN 0.225 nan 8.370 nan 0.000 0.424 332 I N -1.825 118.753 120.570 0.014 0.000 3.684 332 I HA 0.274 4.446 4.170 0.002 0.000 0.304 332 I C 0.183 176.254 176.117 -0.076 0.000 1.278 332 I CA -0.202 61.092 61.300 -0.010 0.000 1.272 332 I CB -0.234 37.800 38.000 0.058 0.000 1.029 332 I HN 0.163 nan 8.210 nan 0.000 0.458 333 I N 2.352 122.828 120.570 -0.156 0.000 2.588 333 I HA 0.149 4.320 4.170 0.002 0.000 0.283 333 I C 0.010 176.115 176.117 -0.021 0.000 1.119 333 I CA 0.220 61.445 61.300 -0.126 0.000 1.419 333 I CB 0.763 38.669 38.000 -0.156 0.000 1.394 333 I HN 0.241 nan 8.210 nan 0.000 0.562 334 Q N 5.462 125.276 119.800 0.025 0.000 2.292 334 Q HA 0.384 4.725 4.340 0.002 0.000 0.270 334 Q C -0.981 175.026 176.000 0.012 0.000 1.024 334 Q CA -0.641 55.172 55.803 0.017 0.000 0.768 334 Q CB 1.851 30.610 28.738 0.036 0.000 1.250 334 Q HN 0.716 nan 8.270 nan 0.000 0.447 335 S N 3.764 119.433 115.700 -0.051 0.000 2.549 335 S HA 0.853 5.325 4.470 0.002 0.000 0.297 335 S C -0.291 174.228 174.600 -0.135 0.000 1.115 335 S CA -0.721 57.385 58.200 -0.156 0.000 1.059 335 S CB 0.855 63.969 63.200 -0.143 0.000 1.046 335 S HN 0.606 nan 8.310 nan 0.000 0.506 336 I N 1.029 121.465 120.570 -0.223 0.000 2.497 336 I HA 0.457 4.628 4.170 0.002 0.000 0.284 336 I C 0.129 176.004 176.117 -0.402 0.000 1.060 336 I CA -0.885 60.192 61.300 -0.370 0.000 1.071 336 I CB 1.754 39.280 38.000 -0.790 0.000 1.216 336 I HN 0.834 nan 8.210 nan 0.000 0.442 337 K N 4.847 125.126 120.400 -0.202 0.000 2.312 337 K HA 0.402 4.724 4.320 0.002 0.000 0.287 337 K C -0.378 176.087 176.600 -0.225 0.000 1.062 337 K CA 0.100 56.274 56.287 -0.189 0.000 0.934 337 K CB 0.047 32.401 32.500 -0.244 0.000 1.027 337 K HN 0.552 nan 8.250 nan 0.000 0.478 338 F N 0.446 120.390 119.950 -0.009 0.000 2.559 338 F HA 0.114 4.642 4.527 0.002 0.000 0.286 338 F C 0.986 176.897 175.800 0.185 0.000 1.108 338 F CA 0.336 58.379 58.000 0.071 0.000 1.436 338 F CB 0.096 39.033 39.000 -0.105 0.000 1.130 338 F HN 0.815 nan 8.300 nan 0.000 0.584 339 N N 0.506 119.401 118.700 0.326 0.000 2.741 339 N HA -0.223 4.518 4.740 0.002 0.000 0.250 339 N C -1.231 174.380 175.510 0.168 0.000 1.115 339 N CA 0.816 54.022 53.050 0.259 0.000 0.724 339 N CB -0.870 37.709 38.487 0.154 0.000 1.090 339 N HN 0.254 nan 8.380 nan 0.000 0.558 340 D N -1.111 119.308 120.400 0.032 0.000 2.836 340 D HA 0.192 4.834 4.640 0.002 0.000 0.215 340 D C 0.158 176.093 176.300 -0.608 0.000 1.255 340 D CA -0.655 53.193 54.000 -0.254 0.000 0.822 340 D CB 1.343 42.118 40.800 -0.042 0.000 1.656 340 D HN 0.017 nan 8.370 nan 0.000 0.511 341 K N 1.730 121.607 120.400 -0.871 0.000 2.062 341 K HA -0.093 4.229 4.320 0.002 0.000 0.205 341 K C 0.623 177.021 176.600 -0.336 0.000 1.051 341 K CA 1.254 57.103 56.287 -0.730 0.000 0.941 341 K CB 0.178 32.362 32.500 -0.526 0.000 0.719 341 K HN 0.323 nan 8.250 nan 0.000 0.440 342 D N 0.839 121.092 120.400 -0.245 0.000 2.117 342 D HA -0.133 4.508 4.640 0.002 0.000 0.197 342 D C 1.698 177.891 176.300 -0.178 0.000 0.987 342 D CA 1.263 55.169 54.000 -0.157 0.000 0.829 342 D CB -0.002 40.739 40.800 -0.098 0.000 0.961 342 D HN 0.225 nan 8.370 nan 0.000 0.460 343 K N -0.078 120.204 120.400 -0.197 0.000 2.097 343 K HA -0.115 4.207 4.320 0.002 0.000 0.206 343 K C 1.994 178.162 176.600 -0.721 0.000 1.049 343 K CA 0.449 56.573 56.287 -0.271 0.000 0.933 343 K CB -0.160 32.318 32.500 -0.036 0.000 0.717 343 K HN 0.058 nan 8.250 nan 0.000 0.442 344 L N 1.339 122.112 121.223 -0.750 0.000 2.027 344 L HA -0.147 4.195 4.340 0.002 0.000 0.206 344 L C 1.940 178.609 176.870 -0.335 0.000 1.074 344 L CA 1.536 55.915 54.840 -0.769 0.000 0.745 344 L CB -0.319 41.555 42.059 -0.309 0.000 0.898 344 L HN 0.086 nan 8.230 nan 0.000 0.433 345 I N -0.129 120.316 120.570 -0.208 0.000 2.142 345 I HA -0.227 3.945 4.170 0.002 0.000 0.240 345 I C 2.520 178.579 176.117 -0.097 0.000 1.078 345 I CA 1.238 62.474 61.300 -0.107 0.000 1.343 345 I CB -1.360 36.591 38.000 -0.082 0.000 1.046 345 I HN 0.367 nan 8.210 nan 0.000 0.405 346 E N 0.174 120.307 120.200 -0.112 0.000 2.160 346 E HA -0.255 4.096 4.350 0.002 0.000 0.195 346 E C 2.112 178.682 176.600 -0.050 0.000 0.991 346 E CA 1.167 57.525 56.400 -0.070 0.000 0.810 346 E CB -0.497 29.174 29.700 -0.050 0.000 0.742 346 E HN 0.462 nan 8.360 nan 0.000 0.466 347 F N 1.053 120.857 119.950 -0.243 0.000 2.113 347 F HA -0.215 4.313 4.527 0.002 0.000 0.297 347 F C 2.403 178.138 175.800 -0.108 0.000 1.103 347 F CA 1.312 59.202 58.000 -0.183 0.000 1.248 347 F CB -0.412 38.409 39.000 -0.299 0.000 0.999 347 F HN -0.006 nan 8.300 nan 0.000 0.475 348 C N 0.365 119.609 119.300 -0.094 0.000 2.446 348 C HA -0.117 4.344 4.460 0.002 0.000 0.277 348 C C 2.613 177.508 174.990 -0.158 0.000 1.275 348 C CA 1.014 59.950 59.018 -0.137 0.000 1.727 348 C CB -1.085 26.650 27.740 -0.009 0.000 2.010 348 C HN 0.401 nan 8.230 nan 0.000 0.486 349 K N 1.321 121.652 120.400 -0.114 0.000 2.059 349 K HA -0.113 4.208 4.320 0.002 0.000 0.212 349 K C 2.046 178.577 176.600 -0.114 0.000 1.050 349 K CA 2.001 58.234 56.287 -0.090 0.000 0.927 349 K CB -0.914 31.548 32.500 -0.063 0.000 0.714 349 K HN 0.501 nan 8.250 nan 0.000 0.447 350 G N 0.338 109.042 108.800 -0.159 0.000 2.402 350 G HA2 -0.169 3.792 3.960 0.002 0.000 0.216 350 G HA3 -0.169 3.792 3.960 0.002 0.000 0.216 350 G C 1.381 176.142 174.900 -0.231 0.000 1.162 350 G CA 0.671 45.668 45.100 -0.172 0.000 0.777 350 G HN 0.185 nan 8.290 nan 0.000 0.539 351 I N 0.866 121.229 120.570 -0.345 0.000 2.286 351 I HA -0.154 4.018 4.170 0.002 0.000 0.248 351 I C 2.683 178.689 176.117 -0.185 0.000 1.115 351 I CA 1.288 62.399 61.300 -0.316 0.000 1.392 351 I CB -0.908 36.869 38.000 -0.372 0.000 1.065 351 I HN 0.243 nan 8.210 nan 0.000 0.418 352 Q N 0.996 120.705 119.800 -0.151 0.000 2.124 352 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 352 Q C 2.100 178.045 176.000 -0.092 0.000 0.977 352 Q CA 2.231 57.967 55.803 -0.112 0.000 0.850 352 Q CB -0.347 28.328 28.738 -0.105 0.000 0.901 352 Q HN 0.414 nan 8.270 nan 0.000 0.429 353 T N -1.004 113.505 114.554 -0.076 0.000 2.867 353 T HA -0.053 4.298 4.350 0.002 0.000 0.268 353 T C 1.421 176.109 174.700 -0.021 0.000 1.057 353 T CA 1.174 63.263 62.100 -0.018 0.000 1.136 353 T CB -0.482 68.396 68.868 0.017 0.000 0.874 353 T HN 0.528 nan 8.240 nan 0.000 0.466 354 G N 1.207 109.951 108.800 -0.093 0.000 2.848 354 G HA2 0.101 4.062 3.960 0.002 0.000 0.208 354 G HA3 0.101 4.062 3.960 0.002 0.000 0.208 354 G C 0.424 175.332 174.900 0.014 0.000 1.152 354 G CA -0.212 44.815 45.100 -0.123 0.000 0.789 354 G HN 0.415 nan 8.290 nan 0.000 0.531 355 S N 1.274 116.980 115.700 0.011 0.000 2.565 355 S HA 0.301 4.773 4.470 0.002 0.000 0.274 355 S C -1.068 173.526 174.600 -0.009 0.000 1.309 355 S CA -0.976 57.251 58.200 0.045 0.000 1.043 355 S CB 2.123 65.297 63.200 -0.044 0.000 0.939 355 S HN 0.094 nan 8.310 nan 0.000 0.504 356 P HA 0.058 nan 4.420 nan 0.000 0.218 356 P C 0.009 177.211 177.300 -0.164 0.000 1.152 356 P CA 0.879 63.892 63.100 -0.145 0.000 0.826 356 P CB 0.080 31.615 31.700 -0.275 0.000 0.790 357 I N 0.841 121.255 120.570 -0.260 0.000 2.437 357 I HA 0.162 4.333 4.170 0.002 0.000 0.298 357 I C 0.316 176.322 176.117 -0.185 0.000 0.984 357 I CA -0.545 60.627 61.300 -0.212 0.000 1.214 357 I CB 0.210 38.026 38.000 -0.307 0.000 1.365 357 I HN -0.071 nan 8.210 nan 0.000 0.469 358 D N 3.377 123.651 120.400 -0.210 0.000 2.708 358 D HA -0.197 4.445 4.640 0.002 0.000 0.236 358 D C 1.534 177.530 176.300 -0.506 0.000 1.146 358 D CA 1.303 54.967 54.000 -0.560 0.000 0.662 358 D CB -1.036 39.514 40.800 -0.416 0.000 1.059 358 D HN 0.860 nan 8.370 nan 0.000 0.428 359 S N -0.245 115.306 115.700 -0.249 0.000 2.355 359 S HA -0.094 4.378 4.470 0.002 0.000 0.222 359 S C 1.682 176.227 174.600 -0.091 0.000 1.031 359 S CA 1.526 59.673 58.200 -0.088 0.000 0.993 359 S CB -0.686 62.557 63.200 0.071 0.000 0.859 359 S HN 0.413 nan 8.310 nan 0.000 0.453 360 F N 1.855 121.809 119.950 0.007 0.000 2.202 360 F HA 0.163 4.691 4.527 0.002 0.000 0.301 360 F C 0.785 176.584 175.800 -0.001 0.000 1.082 360 F CA -0.337 57.666 58.000 0.005 0.000 1.313 360 F CB -1.381 37.622 39.000 0.004 0.000 1.024 360 F HN -0.026 nan 8.300 nan 0.000 0.495 361 V N 2.055 121.563 119.914 -0.677 0.000 2.694 361 V HA 0.212 4.333 4.120 0.002 0.000 0.306 361 V C 1.122 177.128 176.094 -0.148 0.000 1.054 361 V CA 0.228 62.296 62.300 -0.386 0.000 1.161 361 V CB -0.202 31.326 31.823 -0.493 0.000 0.916 361 V HN 0.618 nan 8.190 nan 0.000 0.490 362 S N 3.304 118.968 115.700 -0.060 0.000 2.549 362 S HA 0.252 4.723 4.470 0.002 0.000 0.283 362 S C 0.164 174.735 174.600 -0.048 0.000 1.320 362 S CA -0.060 58.121 58.200 -0.032 0.000 1.058 362 S CB 0.289 63.486 63.200 -0.004 0.000 0.882 362 S HN 0.998 nan 8.310 nan 0.000 0.498 363 C N 4.811 124.086 119.300 -0.042 0.000 2.439 363 C HA 0.607 5.069 4.460 0.002 0.000 0.298 363 C C -0.217 174.757 174.990 -0.026 0.000 1.094 363 C CA -0.435 58.559 59.018 -0.041 0.000 1.609 363 C CB -2.020 25.687 27.740 -0.054 0.000 1.723 363 C HN 0.840 nan 8.230 nan 0.000 0.423 364 E N 3.189 123.379 120.200 -0.016 0.000 2.299 364 E HA 0.444 4.796 4.350 0.002 0.000 0.265 364 E C -2.529 174.071 176.600 0.001 0.000 0.911 364 E CA -1.901 54.495 56.400 -0.008 0.000 0.789 364 E CB 1.500 31.197 29.700 -0.006 0.000 1.246 364 E HN 0.365 nan 8.360 nan 0.000 0.427 365 P HA -0.086 nan 4.420 nan 0.000 0.263 365 P C -0.426 176.883 177.300 0.014 0.000 1.195 365 P CA 0.411 63.521 63.100 0.017 0.000 0.762 365 P CB -0.117 31.597 31.700 0.023 0.000 0.799 366 W N 1.736 123.046 121.300 0.016 0.000 1.807 366 W HA 0.526 5.188 4.660 0.002 0.000 0.493 366 W C 0.307 176.834 176.519 0.013 0.000 2.080 366 W CA 0.301 57.654 57.345 0.013 0.000 2.345 366 W CB -0.473 28.995 29.460 0.014 0.000 1.717 366 W HN 0.490 nan 8.180 nan 0.000 0.777 374 Q N 0.724 120.528 119.800 0.007 0.000 2.403 374 Q HA 0.587 4.929 4.340 0.002 0.000 0.267 374 Q C -2.256 173.762 176.000 0.030 0.000 0.991 374 Q CA -0.659 55.155 55.803 0.019 0.000 0.906 374 Q CB 2.440 31.193 28.738 0.026 0.000 1.422 374 Q HN 0.295 nan 8.270 nan 0.000 0.400 375 V N 4.954 124.887 119.914 0.032 0.000 2.971 375 V HA 0.736 4.857 4.120 0.002 0.000 0.309 375 V C -1.427 174.693 176.094 0.043 0.000 1.130 375 V CA -0.539 61.787 62.300 0.044 0.000 0.964 375 V CB 2.033 33.879 31.823 0.037 0.000 1.029 375 V HN 0.897 nan 8.190 nan 0.000 0.427 379 A N 0.945 123.746 122.820 -0.032 0.000 2.356 379 A HA 0.925 5.246 4.320 0.002 0.000 0.310 379 A C 0.225 177.770 177.584 -0.066 0.000 1.075 379 A CA -0.132 51.890 52.037 -0.025 0.000 0.746 379 A CB 1.475 20.472 19.000 -0.006 0.000 1.221 379 A HN 2.337 nan 8.150 nan 0.000 0.443 380 G N 0.829 109.589 108.800 -0.067 0.000 4.220 380 G HA2 0.653 4.614 3.960 0.002 0.000 0.256 380 G HA3 0.653 4.614 3.960 0.002 0.000 0.256 380 G C -0.382 174.426 174.900 -0.152 0.000 1.520 380 G CA 0.622 45.650 45.100 -0.121 0.000 0.608 380 G HN 1.389 nan 8.290 nan 0.000 0.415 381 A N 0.002 122.743 122.820 -0.132 0.000 2.350 381 A HA 0.884 5.206 4.320 0.002 0.000 0.318 381 A C 0.510 177.984 177.584 -0.183 0.000 1.132 381 A CA -0.774 51.181 52.037 -0.136 0.000 0.811 381 A CB 0.953 19.965 19.000 0.020 0.000 1.313 381 A HN 0.268 nan 8.150 nan 0.000 0.454 382 F N 0.357 120.319 119.950 0.018 0.000 2.163 382 F HA 0.063 4.591 4.527 0.002 0.000 0.297 382 F C 0.872 176.686 175.800 0.023 0.000 1.094 382 F CA 0.964 58.974 58.000 0.017 0.000 1.290 382 F CB -0.003 39.005 39.000 0.012 0.000 1.017 382 F HN 0.217 nan 8.300 nan 0.000 0.483 383 I N 1.385 122.081 120.570 0.211 0.000 2.331 383 I HA 0.105 4.276 4.170 0.002 0.000 0.292 383 I C 0.328 176.497 176.117 0.088 0.000 0.998 383 I CA -0.810 60.567 61.300 0.130 0.000 1.267 383 I CB 0.582 38.656 38.000 0.123 0.000 1.386 383 I HN 0.135 nan 8.210 nan 0.000 0.476 384 Q N 4.409 124.247 119.800 0.063 0.000 2.255 384 Q HA 0.222 4.564 4.340 0.002 0.000 0.280 384 Q C 1.053 177.085 176.000 0.054 0.000 1.068 384 Q CA 0.881 56.711 55.803 0.045 0.000 0.911 384 Q CB 0.448 29.207 28.738 0.035 0.000 1.157 384 Q HN 0.995 nan 8.270 nan 0.000 0.380 385 G N 3.033 111.865 108.800 0.053 0.000 2.168 385 G HA2 -0.317 3.644 3.960 0.002 0.000 0.257 385 G HA3 -0.317 3.644 3.960 0.002 0.000 0.257 385 G C -0.010 174.942 174.900 0.087 0.000 0.997 385 G CA 0.480 45.621 45.100 0.068 0.000 0.708 385 G HN 0.881 nan 8.290 nan 0.000 0.520 386 S N 0.157 115.912 115.700 0.092 0.000 2.430 386 S HA 0.537 5.009 4.470 0.002 0.000 0.282 386 S C 1.427 176.109 174.600 0.137 0.000 1.186 386 S CA 0.603 58.870 58.200 0.110 0.000 1.060 386 S CB 1.516 64.787 63.200 0.119 0.000 0.966 386 S HN 1.301 nan 8.310 nan 0.000 0.501 387 S N 2.547 118.349 115.700 0.170 0.000 2.607 387 S HA -0.054 4.418 4.470 0.002 0.000 0.224 387 S C 1.448 176.203 174.600 0.258 0.000 0.969 387 S CA 0.181 58.527 58.200 0.242 0.000 0.927 387 S CB -0.515 62.917 63.200 0.388 0.000 0.772 387 S HN 0.753 nan 8.310 nan 0.000 0.533 388 I N 1.567 122.265 120.570 0.214 0.000 2.546 388 I HA 0.095 4.266 4.170 0.002 0.000 0.255 388 I C 0.859 177.082 176.117 0.177 0.000 1.163 388 I CA 0.487 61.906 61.300 0.199 0.000 1.457 388 I CB -0.834 37.268 38.000 0.170 0.000 1.092 388 I HN 0.512 nan 8.210 nan 0.000 0.434 389 E N 0.426 120.729 120.200 0.172 0.000 2.319 389 E HA 0.280 4.632 4.350 0.002 0.000 0.268 389 E C -0.442 176.253 176.600 0.159 0.000 1.050 389 E CA -0.851 55.656 56.400 0.179 0.000 0.878 389 E CB 1.173 30.977 29.700 0.173 0.000 1.066 389 E HN 0.255 nan 8.360 nan 0.000 0.406 390 L N 2.795 124.124 121.223 0.177 0.000 2.660 390 L HA -0.046 4.296 4.340 0.002 0.000 0.272 390 L C -0.450 176.458 176.870 0.064 0.000 1.194 390 L CA 0.979 55.871 54.840 0.087 0.000 0.945 390 L CB -0.582 41.453 42.059 -0.041 0.000 1.212 390 L HN 0.609 nan 8.230 nan 0.000 0.490 391 S N 3.320 119.055 115.700 0.059 0.000 2.671 391 S HA 1.011 5.482 4.470 0.002 0.000 0.277 391 S C -0.901 173.743 174.600 0.072 0.000 1.165 391 S CA -0.393 57.842 58.200 0.058 0.000 0.822 391 S CB 1.672 64.925 63.200 0.089 0.000 1.150 391 S HN 1.293 nan 8.310 nan 0.000 0.479 392 A N 0.857 123.726 122.820 0.082 0.000 2.577 392 A HA 0.741 5.063 4.320 0.002 0.000 0.297 392 A C -2.219 175.450 177.584 0.141 0.000 1.060 392 A CA -0.585 51.534 52.037 0.136 0.000 0.697 392 A CB 1.329 20.411 19.000 0.136 0.000 1.281 392 A HN 1.176 nan 8.150 nan 0.000 0.402 393 D N -0.054 120.466 120.400 0.201 0.000 2.661 393 D HA 0.783 5.424 4.640 0.002 0.000 0.228 393 D C -0.718 175.750 176.300 0.281 0.000 1.210 393 D CA 0.045 54.157 54.000 0.186 0.000 0.826 393 D CB 1.887 42.773 40.800 0.142 0.000 1.542 393 D HN 1.666 nan 8.370 nan 0.000 0.447 394 A N 1.212 124.170 122.820 0.229 0.000 2.532 394 A HA 0.624 4.945 4.320 0.002 0.000 0.296 394 A C -3.095 174.597 177.584 0.181 0.000 1.058 394 A CA -1.131 51.074 52.037 0.281 0.000 0.729 394 A CB 1.990 21.135 19.000 0.241 0.000 1.285 394 A HN 0.466 nan 8.150 nan 0.000 0.396 395 P HA 0.390 nan 4.420 nan 0.000 0.285 395 P C -0.458 176.896 177.300 0.091 0.000 1.259 395 P CA -0.030 63.127 63.100 0.096 0.000 0.794 395 P CB 0.716 32.454 31.700 0.062 0.000 0.940 396 I N 5.181 125.802 120.570 0.084 0.000 2.311 396 I HA 0.175 4.346 4.170 0.002 0.000 0.297 396 I C 1.030 177.143 176.117 -0.006 0.000 1.131 396 I CA 0.164 61.543 61.300 0.131 0.000 1.289 396 I CB -0.598 37.500 38.000 0.163 0.000 1.446 396 I HN 0.345 nan 8.210 nan 0.000 0.524 397 R N 2.495 122.839 120.500 -0.260 0.000 2.644 397 R HA 0.509 4.850 4.340 0.002 0.000 0.257 397 R C -0.627 175.160 176.300 -0.856 0.000 1.082 397 R CA -0.940 54.875 56.100 -0.475 0.000 0.927 397 R CB 0.576 30.751 30.300 -0.209 0.000 1.258 397 R HN 0.267 nan 8.270 nan 0.000 0.459 398 E N 2.727 122.388 120.200 -0.898 0.000 2.502 398 E HA 0.104 4.456 4.350 0.002 0.000 0.261 398 E C -1.592 174.801 176.600 -0.345 0.000 0.974 398 E CA -0.884 55.123 56.400 -0.655 0.000 0.936 398 E CB -0.331 29.198 29.700 -0.285 0.000 0.926 398 E HN 0.581 nan 8.360 nan 0.000 0.459 399 P HA 0.112 nan 4.420 nan 0.000 0.255 399 P C -1.002 176.340 177.300 0.071 0.000 1.427 399 P CA -0.407 62.626 63.100 -0.111 0.000 0.863 399 P CB -0.681 30.926 31.700 -0.155 0.000 1.444 400 Y N -1.677 118.620 120.300 -0.005 0.000 3.038 400 Y HA -0.192 4.359 4.550 0.002 0.000 0.176 400 Y C 0.522 176.464 175.900 0.071 0.000 1.628 400 Y CA -0.281 57.842 58.100 0.039 0.000 1.020 400 Y CB -2.669 35.822 38.460 0.051 0.000 1.423 400 Y HN 0.127 nan 8.280 nan 0.000 0.418 401 I N 1.201 121.816 120.570 0.074 0.000 2.428 401 I HA 0.523 4.695 4.170 0.002 0.000 0.289 401 I C 0.861 176.927 176.117 -0.085 0.000 1.019 401 I CA -0.200 61.071 61.300 -0.049 0.000 1.351 401 I CB 1.207 39.114 38.000 -0.155 0.000 1.412 401 I HN 0.502 nan 8.210 nan 0.000 0.513 402 A N 6.354 129.091 122.820 -0.139 0.000 2.311 402 A HA 0.758 5.079 4.320 0.002 0.000 0.334 402 A C -1.423 175.938 177.584 -0.372 0.000 1.139 402 A CA -0.343 51.664 52.037 -0.051 0.000 0.830 402 A CB 0.751 19.865 19.000 0.190 0.000 1.234 402 A HN 0.609 nan 8.150 nan 0.000 0.483 403 Y N 0.568 120.965 120.300 0.162 0.000 2.373 403 Y HA 0.458 5.010 4.550 0.002 0.000 0.327 403 Y C -0.385 175.592 175.900 0.128 0.000 1.036 403 Y CA -0.253 57.918 58.100 0.118 0.000 1.265 403 Y CB 1.623 40.138 38.460 0.092 0.000 1.108 403 Y HN 0.689 nan 8.280 nan 0.000 0.471 404 L N 4.210 125.568 121.223 0.224 0.000 2.309 404 L HA 0.684 5.025 4.340 0.002 0.000 0.282 404 L C -1.284 175.654 176.870 0.114 0.000 1.036 404 L CA -0.417 54.541 54.840 0.197 0.000 0.806 404 L CB 1.211 43.422 42.059 0.253 0.000 1.220 404 L HN 0.655 nan 8.230 nan 0.000 0.429 405 Q N 3.203 123.057 119.800 0.089 0.000 2.418 405 Q HA 0.833 5.174 4.340 0.002 0.000 0.282 405 Q C -0.323 175.728 176.000 0.085 0.000 1.044 405 Q CA -0.066 55.765 55.803 0.046 0.000 0.813 405 Q CB 1.965 30.694 28.738 -0.015 0.000 1.428 405 Q HN 1.023 nan 8.270 nan 0.000 0.402 406 G N -0.345 108.514 108.800 0.098 0.000 2.725 406 G HA2 0.371 4.333 3.960 0.002 0.000 0.220 406 G HA3 0.371 4.333 3.960 0.002 0.000 0.220 406 G C -0.067 174.900 174.900 0.111 0.000 1.357 406 G CA 0.004 45.179 45.100 0.126 0.000 0.866 406 G HN 1.801 nan 8.290 nan 0.000 0.548 407 G N -2.403 106.486 108.800 0.147 0.000 2.951 407 G HA2 0.333 4.295 3.960 0.002 0.000 0.508 407 G HA3 0.333 4.295 3.960 0.002 0.000 0.508 407 G C 0.662 175.679 174.900 0.195 0.000 1.203 407 G CA 0.326 45.533 45.100 0.180 0.000 1.209 407 G HN 1.462 nan 8.290 nan 0.000 0.552 408 L N 0.312 121.671 121.223 0.227 0.000 2.081 408 L HA 0.015 4.356 4.340 0.002 0.000 0.212 408 L C 1.946 178.909 176.870 0.155 0.000 1.080 408 L CA 2.131 57.072 54.840 0.169 0.000 0.754 408 L CB -0.391 41.757 42.059 0.149 0.000 0.893 408 L HN 0.824 nan 8.230 nan 0.000 0.433 409 T N -5.675 108.988 114.554 0.181 0.000 2.900 409 T HA 0.239 4.590 4.350 0.002 0.000 0.295 409 T C 0.240 175.059 174.700 0.199 0.000 1.044 409 T CA -0.720 61.486 62.100 0.177 0.000 0.995 409 T CB 1.733 70.693 68.868 0.153 0.000 1.072 409 T HN 0.008 nan 8.240 nan 0.000 0.473 410 F N 1.745 121.733 119.950 0.064 0.000 2.216 410 F HA -0.037 4.491 4.527 0.002 0.000 0.300 410 F C 1.718 177.568 175.800 0.084 0.000 1.085 410 F CA 1.524 59.566 58.000 0.070 0.000 1.326 410 F CB -0.369 38.681 39.000 0.084 0.000 1.027 410 F HN 0.665 nan 8.300 nan 0.000 0.497 411 D N -1.022 119.360 120.400 -0.031 0.000 2.144 411 D HA -0.246 4.396 4.640 0.002 0.000 0.199 411 D C 2.190 178.410 176.300 -0.134 0.000 0.984 411 D CA 1.566 55.484 54.000 -0.137 0.000 0.834 411 D CB -0.621 40.178 40.800 -0.002 0.000 0.955 411 D HN 0.532 nan 8.370 nan 0.000 0.465 412 H N 0.687 119.688 119.070 -0.114 0.000 2.363 412 H HA -0.004 4.553 4.556 0.002 0.000 0.301 412 H C 1.961 177.209 175.328 -0.134 0.000 1.074 412 H CA 1.335 57.321 56.048 -0.104 0.000 1.354 412 H CB 0.329 30.073 29.762 -0.030 0.000 1.397 412 H HN 0.034 nan 8.280 nan 0.000 0.516 413 A N 1.623 124.276 122.820 -0.279 0.000 1.883 413 A HA -0.215 4.106 4.320 0.002 0.000 0.217 413 A C 2.446 179.836 177.584 -0.323 0.000 1.186 413 A CA 1.889 53.753 52.037 -0.289 0.000 0.624 413 A CB -0.655 18.300 19.000 -0.076 0.000 0.822 413 A HN 0.515 nan 8.150 nan 0.000 0.444 414 K N -0.233 119.894 120.400 -0.456 0.000 2.020 414 K HA -0.173 4.149 4.320 0.002 0.000 0.212 414 K C 1.849 178.246 176.600 -0.337 0.000 1.050 414 K CA 1.992 58.004 56.287 -0.459 0.000 0.929 414 K CB -0.403 31.675 32.500 -0.703 0.000 0.714 414 K HN 0.487 nan 8.250 nan 0.000 0.443 415 I N 0.699 121.068 120.570 -0.335 0.000 2.127 415 I HA -0.223 3.948 4.170 0.002 0.000 0.241 415 I C 2.538 178.473 176.117 -0.304 0.000 1.075 415 I CA 1.576 62.693 61.300 -0.305 0.000 1.334 415 I CB -0.737 37.100 38.000 -0.271 0.000 1.040 415 I HN 0.482 nan 8.210 nan 0.000 0.405 416 G N 0.335 108.926 108.800 -0.350 0.000 2.440 416 G HA2 -0.277 3.684 3.960 0.002 0.000 0.218 416 G HA3 -0.277 3.684 3.960 0.002 0.000 0.218 416 G C 1.851 176.594 174.900 -0.261 0.000 1.154 416 G CA 1.032 45.935 45.100 -0.327 0.000 0.767 416 G HN 0.309 nan 8.290 nan 0.000 0.552 417 I N -0.137 120.316 120.570 -0.195 0.000 2.315 417 I HA 0.055 4.226 4.170 0.002 0.000 0.248 417 I C 2.649 178.755 176.117 -0.019 0.000 1.117 417 I CA 1.215 62.480 61.300 -0.058 0.000 1.404 417 I CB -0.268 37.747 38.000 0.025 0.000 1.071 417 I HN 0.255 nan 8.210 nan 0.000 0.419 418 L N 0.289 121.456 121.223 -0.094 0.000 2.072 418 L HA 0.011 4.353 4.340 0.002 0.000 0.205 418 L C 2.285 179.123 176.870 -0.054 0.000 1.079 418 L CA 2.050 56.843 54.840 -0.078 0.000 0.752 418 L CB -0.612 41.335 42.059 -0.186 0.000 0.906 418 L HN 0.291 nan 8.230 nan 0.000 0.436 419 I N -0.910 119.594 120.570 -0.110 0.000 2.286 419 I HA -0.293 3.878 4.170 0.002 0.000 0.248 419 I C 2.514 178.597 176.117 -0.057 0.000 1.115 419 I CA 1.100 62.351 61.300 -0.081 0.000 1.392 419 I CB -0.537 37.374 38.000 -0.148 0.000 1.065 419 I HN 0.300 nan 8.210 nan 0.000 0.418 420 A N 0.660 123.410 122.820 -0.117 0.000 1.873 420 A HA -0.208 4.113 4.320 0.002 0.000 0.215 420 A C 2.228 179.883 177.584 0.119 0.000 1.186 420 A CA 1.431 53.386 52.037 -0.138 0.000 0.616 420 A CB -0.812 17.825 19.000 -0.604 0.000 0.823 420 A HN 0.369 nan 8.150 nan 0.000 0.442 421 L N 0.145 121.488 121.223 0.200 0.000 2.201 421 L HA -0.045 4.296 4.340 0.002 0.000 0.212 421 L C 2.245 179.215 176.870 0.166 0.000 1.105 421 L CA 2.198 57.186 54.840 0.246 0.000 0.775 421 L CB -0.510 41.687 42.059 0.231 0.000 0.913 421 L HN 0.271 nan 8.230 nan 0.000 0.440 422 S N -0.640 115.123 115.700 0.106 0.000 2.474 422 S HA -0.065 4.406 4.470 0.002 0.000 0.235 422 S C 1.882 176.530 174.600 0.080 0.000 0.997 422 S CA 0.712 58.963 58.200 0.084 0.000 0.949 422 S CB -0.288 62.949 63.200 0.063 0.000 0.766 422 S HN 0.505 nan 8.310 nan 0.000 0.517 423 R N -0.069 120.480 120.500 0.081 0.000 2.173 423 R HA 0.167 4.509 4.340 0.002 0.000 0.208 423 R C 1.562 177.913 176.300 0.086 0.000 1.035 423 R CA 0.540 56.679 56.100 0.065 0.000 1.004 423 R CB -0.267 30.056 30.300 0.039 0.000 0.917 423 R HN 0.334 nan 8.270 nan 0.000 0.462 424 I N 0.956 121.607 120.570 0.136 0.000 2.193 424 I HA -0.154 4.018 4.170 0.002 0.000 0.240 424 I C 1.470 177.674 176.117 0.145 0.000 1.084 424 I CA 0.889 62.294 61.300 0.175 0.000 1.365 424 I CB -0.472 37.711 38.000 0.305 0.000 1.064 424 I HN -0.109 nan 8.210 nan 0.000 0.410 425 V N 0.000 119.997 119.914 0.139 0.000 2.409 425 V HA 0.000 4.121 4.120 0.002 0.000 0.244 425 V CA 0.000 62.361 62.300 0.101 0.000 1.235 425 V CB 0.000 31.882 31.823 0.098 0.000 1.184 425 V HN 0.000 nan 8.190 nan 0.000 0.556