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 2qvu_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSTNVTGD QVKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHAAK 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.534 175.510 0.039 0.000 1.280 9 N CA 0.000 53.068 53.050 0.030 0.000 0.885 9 N CB 0.000 38.506 38.487 0.032 0.000 1.341 10 I N 1.375 121.969 120.570 0.040 0.000 2.775 10 I HA 0.134 4.304 4.170 -0.001 0.000 0.290 10 I C -0.650 175.512 176.117 0.074 0.000 1.203 10 I CA 0.204 61.534 61.300 0.050 0.000 1.433 10 I CB 0.401 38.428 38.000 0.045 0.000 1.354 10 I HN 0.110 nan 8.210 nan 0.000 0.579 11 V N 6.758 126.731 119.914 0.099 0.000 2.444 11 V HA 0.305 4.424 4.120 -0.001 0.000 0.294 11 V C 0.243 176.465 176.094 0.213 0.000 1.022 11 V CA -0.566 61.828 62.300 0.156 0.000 0.850 11 V CB 1.664 33.601 31.823 0.190 0.000 0.992 11 V HN 0.875 nan 8.190 nan 0.000 0.426 12 T N 2.047 116.726 114.554 0.207 0.000 2.902 12 T HA 0.418 4.767 4.350 -0.001 0.000 0.280 12 T C 0.944 175.799 174.700 0.258 0.000 0.992 12 T CA -0.518 61.715 62.100 0.223 0.000 1.015 12 T CB 1.452 70.404 68.868 0.139 0.000 1.044 12 T HN 0.302 nan 8.240 nan 0.000 0.520 13 L N 1.549 122.863 121.223 0.151 0.000 2.083 13 L HA 0.014 4.354 4.340 -0.001 0.000 0.209 13 L C 2.564 179.413 176.870 -0.035 0.000 1.083 13 L CA 2.054 56.763 54.840 -0.217 0.000 0.752 13 L CB -1.627 40.104 42.059 -0.547 0.000 0.899 13 L HN 0.977 nan 8.230 nan 0.000 0.433 14 T N -0.601 113.971 114.554 0.030 0.000 2.708 14 T HA -0.232 4.118 4.350 -0.001 0.000 0.266 14 T C 2.037 176.770 174.700 0.056 0.000 1.037 14 T CA 1.729 63.846 62.100 0.028 0.000 1.146 14 T CB -0.226 68.663 68.868 0.034 0.000 0.865 14 T HN 0.341 nan 8.240 nan 0.000 0.435 15 R N -0.334 120.226 120.500 0.099 0.000 2.075 15 R HA -0.025 4.315 4.340 -0.001 0.000 0.232 15 R C 2.259 178.633 176.300 0.124 0.000 1.126 15 R CA 1.111 57.270 56.100 0.097 0.000 0.963 15 R CB -0.411 29.955 30.300 0.110 0.000 0.858 15 R HN 0.409 nan 8.270 nan 0.000 0.435 16 F N 0.724 120.708 119.950 0.058 0.000 2.095 16 F HA -0.208 4.318 4.527 -0.000 0.000 0.298 16 F C 1.885 177.697 175.800 0.021 0.000 1.104 16 F CA 1.513 59.564 58.000 0.085 0.000 1.232 16 F CB -0.310 38.825 39.000 0.224 0.000 0.987 16 F HN -0.205 nan 8.300 nan 0.000 0.475 17 V N 0.321 120.333 119.914 0.163 0.000 2.343 17 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 17 V C 2.346 178.402 176.094 -0.063 0.000 1.051 17 V CA 2.022 64.337 62.300 0.025 0.000 1.036 17 V CB -0.647 31.176 31.823 -0.001 0.000 0.654 17 V HN 0.468 nan 8.190 nan 0.000 0.451 18 M N -0.018 119.559 119.600 -0.037 0.000 2.117 18 M HA -0.136 4.344 4.480 -0.001 0.000 0.262 18 M C 2.026 178.284 176.300 -0.070 0.000 1.065 18 M CA 1.758 57.033 55.300 -0.042 0.000 1.114 18 M CB -0.582 32.007 32.600 -0.018 0.000 1.361 18 M HN 0.235 nan 8.290 nan 0.000 0.408 19 E N 0.110 120.250 120.200 -0.100 0.000 2.051 19 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 19 E C 1.999 178.498 176.600 -0.168 0.000 0.991 19 E CA 1.242 57.567 56.400 -0.125 0.000 0.799 19 E CB -0.537 29.079 29.700 -0.141 0.000 0.748 19 E HN 0.547 nan 8.360 nan 0.000 0.449 20 E N 0.063 120.099 120.200 -0.274 0.000 2.160 20 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 20 E C 2.055 178.581 176.600 -0.123 0.000 0.991 20 E CA 1.082 57.333 56.400 -0.248 0.000 0.810 20 E CB -0.420 29.076 29.700 -0.340 0.000 0.742 20 E HN 0.361 nan 8.360 nan 0.000 0.466 21 G N 0.873 109.615 108.800 -0.097 0.000 2.408 21 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.215 21 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.215 21 G C 1.632 176.510 174.900 -0.037 0.000 1.156 21 G CA 0.043 45.113 45.100 -0.051 0.000 0.793 21 G HN 0.168 nan 8.290 nan 0.000 0.535 22 R N 0.269 120.742 120.500 -0.045 0.000 2.235 22 R HA 0.092 4.432 4.340 -0.001 0.000 0.213 22 R C 2.243 178.524 176.300 -0.031 0.000 1.059 22 R CA 0.679 56.760 56.100 -0.032 0.000 0.997 22 R CB -0.023 30.258 30.300 -0.032 0.000 0.884 22 R HN 0.303 nan 8.270 nan 0.000 0.462 23 K N 0.295 120.669 120.400 -0.043 0.000 2.166 23 K HA 0.094 4.413 4.320 -0.001 0.000 0.201 23 K C 1.753 178.340 176.600 -0.021 0.000 1.052 23 K CA 0.894 57.160 56.287 -0.036 0.000 0.969 23 K CB 0.223 32.692 32.500 -0.052 0.000 0.761 23 K HN 0.033 nan 8.250 nan 0.000 0.459 24 A N 1.204 124.012 122.820 -0.019 0.000 2.238 24 A HA 0.014 4.334 4.320 -0.001 0.000 0.208 24 A C 0.279 177.867 177.584 0.006 0.000 1.177 24 A CA 0.086 52.123 52.037 -0.001 0.000 0.804 24 A CB -0.351 18.652 19.000 0.006 0.000 0.823 24 A HN 0.315 nan 8.150 nan 0.000 0.482 25 R N -1.607 118.892 120.500 -0.000 0.000 3.741 25 R HA -0.177 4.163 4.340 -0.001 0.000 0.292 25 R C 0.750 177.058 176.300 0.012 0.000 1.176 25 R CA 0.290 56.392 56.100 0.004 0.000 0.794 25 R CB -2.403 27.900 30.300 0.005 0.000 1.213 25 R HN 0.632 nan 8.270 nan 0.000 0.494 26 G N -0.049 108.762 108.800 0.018 0.000 2.569 26 G HA2 0.163 4.122 3.960 -0.001 0.000 0.249 26 G HA3 0.163 4.122 3.960 -0.001 0.000 0.249 26 G C 1.323 176.241 174.900 0.030 0.000 1.216 26 G CA 0.107 45.228 45.100 0.035 0.000 0.845 26 G HN 0.267 nan 8.290 nan 0.000 0.568 27 T N -1.750 112.828 114.554 0.040 0.000 2.684 27 T HA 0.163 4.513 4.350 -0.001 0.000 0.267 27 T C 1.772 176.490 174.700 0.031 0.000 1.036 27 T CA 1.775 63.894 62.100 0.031 0.000 1.148 27 T CB -0.194 68.695 68.868 0.035 0.000 0.863 27 T HN 1.992 nan 8.240 nan 0.000 0.436 28 G N -0.062 108.767 108.800 0.048 0.000 2.559 28 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.202 28 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.202 28 G C 0.704 175.638 174.900 0.055 0.000 0.992 28 G CA 0.364 45.485 45.100 0.034 0.000 0.764 28 G HN 0.474 nan 8.290 nan 0.000 0.525 29 E N -0.475 119.793 120.200 0.113 0.000 2.051 29 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 29 E C 2.402 179.088 176.600 0.143 0.000 0.991 29 E CA 1.642 58.147 56.400 0.175 0.000 0.799 29 E CB -0.124 29.742 29.700 0.277 0.000 0.748 29 E HN 0.455 nan 8.360 nan 0.000 0.449 30 M N 0.742 120.414 119.600 0.120 0.000 2.108 30 M HA -0.146 4.334 4.480 -0.001 0.000 0.261 30 M C 2.087 178.310 176.300 -0.128 0.000 1.066 30 M CA 1.773 56.966 55.300 -0.179 0.000 1.107 30 M CB -0.487 31.998 32.600 -0.192 0.000 1.356 30 M HN -0.075 nan 8.290 nan 0.000 0.406 31 T N -0.158 114.362 114.554 -0.056 0.000 2.746 31 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 31 T C 1.703 176.367 174.700 -0.061 0.000 1.039 31 T CA 1.792 63.857 62.100 -0.058 0.000 1.142 31 T CB -0.300 68.547 68.868 -0.035 0.000 0.866 31 T HN 0.455 nan 8.240 nan 0.000 0.444 32 Q N 0.473 120.253 119.800 -0.033 0.000 2.084 32 Q HA -0.014 4.325 4.340 -0.001 0.000 0.202 32 Q C 2.095 178.065 176.000 -0.049 0.000 0.978 32 Q CA 1.045 56.831 55.803 -0.027 0.000 0.844 32 Q CB -0.644 28.099 28.738 0.008 0.000 0.898 32 Q HN 0.402 nan 8.270 nan 0.000 0.426 33 L N -0.375 120.808 121.223 -0.066 0.000 2.017 33 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 33 L C 1.914 178.672 176.870 -0.187 0.000 1.073 33 L CA 1.738 56.508 54.840 -0.116 0.000 0.745 33 L CB -0.621 41.336 42.059 -0.171 0.000 0.894 33 L HN 0.351 nan 8.230 nan 0.000 0.432 34 L N -0.528 120.572 121.223 -0.205 0.000 2.093 34 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 34 L C 2.310 179.052 176.870 -0.213 0.000 1.085 34 L CA 0.965 55.657 54.840 -0.246 0.000 0.755 34 L CB -0.784 41.152 42.059 -0.205 0.000 0.904 34 L HN 0.368 nan 8.230 nan 0.000 0.435 35 N N -0.300 118.315 118.700 -0.142 0.000 2.120 35 N HA -0.141 4.599 4.740 -0.001 0.000 0.188 35 N C 2.047 177.496 175.510 -0.102 0.000 1.024 35 N CA 1.499 54.487 53.050 -0.103 0.000 0.852 35 N CB -0.232 38.216 38.487 -0.065 0.000 1.003 35 N HN 0.168 nan 8.380 nan 0.000 0.424 36 S N 1.058 116.693 115.700 -0.107 0.000 2.368 36 S HA -0.069 4.401 4.470 -0.001 0.000 0.225 36 S C 1.915 176.427 174.600 -0.146 0.000 1.030 36 S CA 0.437 58.578 58.200 -0.099 0.000 0.999 36 S CB -0.297 62.855 63.200 -0.081 0.000 0.844 36 S HN 0.203 nan 8.310 nan 0.000 0.459 37 L N 1.563 122.648 121.223 -0.230 0.000 2.042 37 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 37 L C 2.295 179.018 176.870 -0.245 0.000 1.076 37 L CA 1.635 56.282 54.840 -0.321 0.000 0.749 37 L CB -0.981 40.754 42.059 -0.540 0.000 0.893 37 L HN 0.333 nan 8.230 nan 0.000 0.432 38 C N -1.109 118.058 119.300 -0.222 0.000 2.413 38 C HA -0.177 4.282 4.460 -0.001 0.000 0.276 38 C C 2.642 177.679 174.990 0.079 0.000 1.248 38 C CA 1.472 60.424 59.018 -0.110 0.000 1.742 38 C CB -1.340 26.346 27.740 -0.090 0.000 2.017 38 C HN 0.623 nan 8.230 nan 0.000 0.481 39 T N 1.025 115.586 114.554 0.011 0.000 2.746 39 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 39 T C 2.099 176.808 174.700 0.015 0.000 1.039 39 T CA 1.669 63.783 62.100 0.023 0.000 1.142 39 T CB -0.408 68.454 68.868 -0.011 0.000 0.866 39 T HN 0.651 nan 8.240 nan 0.000 0.444 40 A N 0.891 123.695 122.820 -0.028 0.000 1.902 40 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 40 A C 2.575 180.174 177.584 0.025 0.000 1.181 40 A CA 1.307 53.322 52.037 -0.035 0.000 0.623 40 A CB -1.007 17.930 19.000 -0.104 0.000 0.818 40 A HN 0.353 nan 8.150 nan 0.000 0.443 41 V N 0.184 120.142 119.914 0.073 0.000 2.407 41 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 41 V C 2.443 178.694 176.094 0.261 0.000 1.055 41 V CA 2.336 64.770 62.300 0.223 0.000 1.049 41 V CB -0.626 31.337 31.823 0.234 0.000 0.662 41 V HN 0.546 nan 8.190 nan 0.000 0.455 42 K N 0.096 120.624 120.400 0.215 0.000 2.097 42 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 42 K C 2.292 178.904 176.600 0.020 0.000 1.050 42 K CA 1.361 57.707 56.287 0.099 0.000 0.938 42 K CB -0.347 32.174 32.500 0.034 0.000 0.718 42 K HN 0.476 nan 8.250 nan 0.000 0.442 43 A N 1.421 124.247 122.820 0.011 0.000 1.930 43 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 43 A C 2.085 179.631 177.584 -0.063 0.000 1.175 43 A CA 1.149 53.171 52.037 -0.025 0.000 0.627 43 A CB -0.482 18.505 19.000 -0.021 0.000 0.815 43 A HN 0.150 nan 8.150 nan 0.000 0.443 44 I N -0.966 119.558 120.570 -0.076 0.000 2.252 44 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 44 I C 2.827 178.712 176.117 -0.387 0.000 1.102 44 I CA 1.398 62.580 61.300 -0.197 0.000 1.385 44 I CB -0.295 37.605 38.000 -0.167 0.000 1.064 44 I HN 0.396 nan 8.210 nan 0.000 0.414 45 S N 0.281 115.775 115.700 -0.343 0.000 2.359 45 S HA -0.220 4.249 4.470 -0.001 0.000 0.224 45 S C 2.096 176.593 174.600 -0.171 0.000 1.035 45 S CA 2.408 60.422 58.200 -0.310 0.000 1.018 45 S CB -0.359 62.864 63.200 0.039 0.000 0.876 45 S HN 0.427 nan 8.310 nan 0.000 0.448 46 T N 1.869 116.362 114.554 -0.103 0.000 2.759 46 T HA -0.016 4.334 4.350 -0.001 0.000 0.269 46 T C 2.016 176.673 174.700 -0.072 0.000 1.042 46 T CA 1.360 63.419 62.100 -0.069 0.000 1.140 46 T CB -0.638 68.201 68.868 -0.047 0.000 0.864 46 T HN 0.533 nan 8.240 nan 0.000 0.455 47 A N 0.801 123.565 122.820 -0.094 0.000 1.898 47 A HA 0.004 4.324 4.320 -0.001 0.000 0.216 47 A C 2.564 180.096 177.584 -0.086 0.000 1.181 47 A CA 1.068 53.060 52.037 -0.075 0.000 0.620 47 A CB -0.875 18.080 19.000 -0.076 0.000 0.819 47 A HN 0.354 nan 8.150 nan 0.000 0.442 48 V N -0.137 119.684 119.914 -0.156 0.000 2.407 48 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 48 V C 2.411 178.464 176.094 -0.068 0.000 1.055 48 V CA 2.102 64.317 62.300 -0.141 0.000 1.049 48 V CB -0.762 30.893 31.823 -0.279 0.000 0.662 48 V HN 0.438 nan 8.190 nan 0.000 0.455 49 R N 0.136 120.598 120.500 -0.063 0.000 2.323 49 R HA 0.085 4.424 4.340 -0.001 0.000 0.198 49 R C 0.773 177.062 176.300 -0.019 0.000 0.988 49 R CA 0.059 56.142 56.100 -0.027 0.000 1.041 49 R CB -0.317 29.970 30.300 -0.021 0.000 0.926 49 R HN 0.275 nan 8.270 nan 0.000 0.476 50 K N -1.667 118.722 120.400 -0.019 0.000 3.230 50 K HA -0.181 4.139 4.320 -0.001 0.000 0.285 50 K C -0.481 176.122 176.600 0.005 0.000 1.196 50 K CA 0.945 57.231 56.287 -0.001 0.000 0.838 50 K CB -2.475 30.025 32.500 0.000 0.000 1.262 50 K HN 0.344 nan 8.250 nan 0.000 0.492 51 A N 0.198 123.018 122.820 0.000 0.000 2.520 51 A HA 0.457 4.777 4.320 -0.001 0.000 0.245 51 A C 1.574 179.182 177.584 0.040 0.000 1.072 51 A CA 1.231 53.275 52.037 0.011 0.000 0.761 51 A CB 0.076 19.077 19.000 0.002 0.000 1.004 51 A HN 1.173 nan 8.150 nan 0.000 0.499 52 G N 1.735 110.571 108.800 0.060 0.000 2.159 52 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.256 52 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.256 52 G C 0.796 175.777 174.900 0.135 0.000 0.977 52 G CA 0.610 45.793 45.100 0.138 0.000 0.652 52 G HN 1.362 nan 8.290 nan 0.000 0.531 53 I N 1.317 121.937 120.570 0.084 0.000 2.530 53 I HA 0.163 4.332 4.170 -0.001 0.000 0.257 53 I C 2.716 178.931 176.117 0.163 0.000 1.179 53 I CA 2.306 63.683 61.300 0.128 0.000 1.440 53 I CB -0.345 37.704 38.000 0.081 0.000 1.087 53 I HN 0.517 nan 8.210 nan 0.000 0.440 54 A N -0.491 122.347 122.820 0.030 0.000 1.978 54 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 54 A C 2.177 179.757 177.584 -0.006 0.000 1.170 54 A CA 1.754 53.775 52.037 -0.026 0.000 0.636 54 A CB -1.013 17.892 19.000 -0.159 0.000 0.810 54 A HN 0.602 nan 8.150 nan 0.000 0.448 55 H N -0.333 118.789 119.070 0.085 0.000 2.423 55 H HA 0.020 4.576 4.556 -0.000 0.000 0.297 55 H C 1.894 177.255 175.328 0.055 0.000 1.075 55 H CA 1.424 57.507 56.048 0.058 0.000 1.342 55 H CB -0.154 29.628 29.762 0.032 0.000 1.395 55 H HN 0.448 nan 8.280 nan 0.000 0.530 56 L N -0.342 120.996 121.223 0.190 0.000 2.291 56 L HA -0.137 4.203 4.340 -0.001 0.000 0.214 56 L C 1.019 177.830 176.870 -0.097 0.000 1.120 56 L CA 0.751 55.620 54.840 0.048 0.000 0.799 56 L CB -0.231 41.852 42.059 0.041 0.000 0.925 56 L HN 0.181 nan 8.230 nan 0.000 0.446 57 Y N 0.045 120.354 120.300 0.016 0.000 2.583 57 Y HA 0.301 4.851 4.550 0.000 0.000 0.294 57 Y C 1.499 177.399 175.900 0.000 0.000 1.170 57 Y CA -0.062 58.040 58.100 0.002 0.000 1.265 57 Y CB 0.019 38.474 38.460 -0.009 0.000 1.119 57 Y HN 0.192 nan 8.280 nan 0.000 0.522 58 G N 0.880 109.730 108.800 0.084 0.000 2.198 58 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.257 58 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.257 58 G C 1.138 176.070 174.900 0.054 0.000 1.042 58 G CA 0.598 45.734 45.100 0.061 0.000 0.791 58 G HN 0.607 nan 8.290 nan 0.000 0.502 59 I N -0.665 119.926 120.570 0.036 0.000 2.394 59 I HA 0.133 4.302 4.170 -0.001 0.000 0.251 59 I C 2.216 178.341 176.117 0.014 0.000 1.136 59 I CA 1.890 63.183 61.300 -0.011 0.000 1.425 59 I CB 0.039 37.969 38.000 -0.118 0.000 1.079 59 I HN 0.440 nan 8.210 nan 0.000 0.425 60 A N 0.513 123.373 122.820 0.067 0.000 2.545 60 A HA 0.543 4.863 4.320 -0.001 0.000 0.277 60 A C 0.861 178.482 177.584 0.062 0.000 1.301 60 A CA 0.295 52.382 52.037 0.083 0.000 0.935 60 A CB -0.670 18.424 19.000 0.157 0.000 1.093 60 A HN 0.603 nan 8.150 nan 0.000 0.519 61 G N -0.467 108.362 108.800 0.048 0.000 2.741 61 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.222 61 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.222 61 G C 0.091 175.010 174.900 0.032 0.000 1.364 61 G CA -0.022 45.097 45.100 0.033 0.000 0.866 61 G HN 1.313 nan 8.290 nan 0.000 0.555 62 S N -0.376 115.335 115.700 0.019 0.000 2.426 62 S HA 0.693 5.163 4.470 -0.001 0.000 0.236 62 S C 0.798 175.403 174.600 0.008 0.000 1.368 62 S CA 0.717 58.923 58.200 0.011 0.000 1.154 62 S CB 0.371 63.573 63.200 0.003 0.000 1.037 62 S HN 1.108 nan 8.310 nan 0.000 0.481 63 T N 3.132 117.692 114.554 0.009 0.000 3.168 63 T HA 0.037 4.387 4.350 -0.001 0.000 0.261 63 T C 1.606 176.305 174.700 -0.001 0.000 0.931 63 T CA 0.314 62.417 62.100 0.004 0.000 0.949 63 T CB -0.176 68.696 68.868 0.007 0.000 1.229 63 T HN 0.643 nan 8.240 nan 0.000 0.504 64 N N 2.111 120.810 118.700 -0.002 0.000 2.062 64 N HA -0.024 4.715 4.740 -0.001 0.000 0.191 64 N C 0.598 176.098 175.510 -0.016 0.000 1.042 64 N CA 0.639 53.681 53.050 -0.014 0.000 0.845 64 N CB -0.936 37.535 38.487 -0.026 0.000 1.024 64 N HN 0.173 nan 8.380 nan 0.000 0.424 65 V N 0.988 120.894 119.914 -0.014 0.000 2.555 65 V HA 0.196 4.316 4.120 -0.001 0.000 0.286 65 V C 0.561 176.648 176.094 -0.013 0.000 1.044 65 V CA 0.282 62.573 62.300 -0.016 0.000 1.026 65 V CB 0.843 32.656 31.823 -0.016 0.000 0.981 65 V HN 0.655 nan 8.190 nan 0.000 0.480 66 T N 0.937 115.483 114.554 -0.013 0.000 3.416 66 T HA 0.698 5.048 4.350 -0.001 0.000 0.245 66 T C 0.269 174.962 174.700 -0.011 0.000 1.081 66 T CA 0.145 62.238 62.100 -0.011 0.000 1.190 66 T CB 0.239 69.101 68.868 -0.010 0.000 1.068 66 T HN 1.355 nan 8.240 nan 0.000 0.580 67 G N 0.995 109.787 108.800 -0.013 0.000 2.334 67 G HA2 0.240 4.200 3.960 -0.001 0.000 0.249 67 G HA3 0.240 4.200 3.960 -0.001 0.000 0.249 67 G C -2.157 172.733 174.900 -0.016 0.000 1.327 67 G CA -0.879 44.213 45.100 -0.013 0.000 0.979 67 G HN 0.321 nan 8.290 nan 0.000 0.471 68 D N 0.649 121.040 120.400 -0.015 0.000 2.256 68 D HA 0.567 5.207 4.640 -0.001 0.000 0.250 68 D C 0.719 177.010 176.300 -0.015 0.000 1.093 68 D CA 0.296 54.286 54.000 -0.016 0.000 0.882 68 D CB 1.875 42.667 40.800 -0.013 0.000 1.185 68 D HN 0.621 nan 8.370 nan 0.000 0.437 69 Q N 0.729 120.519 119.800 -0.017 0.000 1.656 69 Q HA 0.046 4.386 4.340 -0.001 0.000 0.159 69 Q C -0.818 175.174 176.000 -0.015 0.000 0.744 69 Q CA 0.087 55.881 55.803 -0.015 0.000 0.767 69 Q CB 0.612 29.340 28.738 -0.016 0.000 1.205 69 Q HN 0.221 nan 8.270 nan 0.000 0.368 70 V N 3.075 122.978 119.914 -0.019 0.000 1.909 70 V HA 0.059 4.179 4.120 -0.001 0.000 0.253 70 V C 0.378 176.466 176.094 -0.009 0.000 1.734 70 V CA 0.666 62.955 62.300 -0.019 0.000 1.661 70 V CB -0.756 31.047 31.823 -0.033 0.000 1.552 70 V HN 0.134 nan 8.190 nan 0.000 0.506 71 K N 3.062 123.459 120.400 -0.005 0.000 2.416 71 K HA 0.131 4.451 4.320 -0.001 0.000 0.283 71 K C 0.444 177.046 176.600 0.003 0.000 1.037 71 K CA -0.241 56.046 56.287 -0.001 0.000 0.995 71 K CB 0.397 32.897 32.500 -0.001 0.000 0.938 71 K HN 0.482 nan 8.250 nan 0.000 0.475 72 K N 3.779 124.183 120.400 0.006 0.000 2.319 72 K HA -0.018 4.301 4.320 -0.001 0.000 0.265 72 K C 1.347 177.953 176.600 0.010 0.000 1.000 72 K CA -0.257 56.036 56.287 0.010 0.000 0.943 72 K CB 0.504 33.011 32.500 0.013 0.000 0.950 72 K HN 0.586 nan 8.250 nan 0.000 0.485 73 L N 1.632 122.861 121.223 0.010 0.000 2.042 73 L HA -0.284 4.056 4.340 -0.001 0.000 0.210 73 L C 1.991 178.869 176.870 0.013 0.000 1.076 73 L CA 1.503 56.345 54.840 0.003 0.000 0.749 73 L CB -0.588 41.470 42.059 -0.001 0.000 0.893 73 L HN 0.793 nan 8.230 nan 0.000 0.432 74 D N -0.536 119.878 120.400 0.024 0.000 2.117 74 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 74 D C 2.038 178.359 176.300 0.035 0.000 0.987 74 D CA 1.134 55.155 54.000 0.036 0.000 0.829 74 D CB -0.786 40.034 40.800 0.033 0.000 0.961 74 D HN 0.160 nan 8.370 nan 0.000 0.460 75 V N 0.422 120.351 119.914 0.024 0.000 2.358 75 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 75 V C 2.541 178.650 176.094 0.025 0.000 1.047 75 V CA 1.297 63.611 62.300 0.024 0.000 1.035 75 V CB -0.637 31.195 31.823 0.015 0.000 0.658 75 V HN 0.166 nan 8.190 nan 0.000 0.452 76 L N 0.275 121.507 121.223 0.015 0.000 2.046 76 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 76 L C 2.483 179.359 176.870 0.011 0.000 1.077 76 L CA 2.196 57.040 54.840 0.007 0.000 0.747 76 L CB -0.766 41.291 42.059 -0.005 0.000 0.896 76 L HN 0.276 nan 8.230 nan 0.000 0.432 77 S N -0.164 115.547 115.700 0.019 0.000 2.368 77 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 77 S C 1.815 176.454 174.600 0.065 0.000 1.030 77 S CA 1.448 59.667 58.200 0.032 0.000 0.999 77 S CB -0.632 62.601 63.200 0.055 0.000 0.844 77 S HN 0.619 nan 8.310 nan 0.000 0.459 78 N N 1.578 120.335 118.700 0.095 0.000 2.120 78 N HA -0.119 4.621 4.740 -0.001 0.000 0.188 78 N C 1.135 176.709 175.510 0.106 0.000 1.024 78 N CA 1.488 54.634 53.050 0.160 0.000 0.852 78 N CB -0.279 38.286 38.487 0.130 0.000 1.003 78 N HN 0.189 nan 8.380 nan 0.000 0.424 79 D N 0.050 120.483 120.400 0.056 0.000 2.144 79 D HA -0.112 4.527 4.640 -0.001 0.000 0.199 79 D C 2.010 178.312 176.300 0.004 0.000 0.984 79 D CA 0.631 54.650 54.000 0.031 0.000 0.834 79 D CB -0.255 40.555 40.800 0.017 0.000 0.955 79 D HN 0.333 nan 8.370 nan 0.000 0.465 80 L N 0.321 121.538 121.223 -0.009 0.000 2.017 80 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 80 L C 2.575 179.396 176.870 -0.081 0.000 1.073 80 L CA 0.673 55.492 54.840 -0.035 0.000 0.745 80 L CB -0.329 41.710 42.059 -0.032 0.000 0.894 80 L HN -0.061 nan 8.230 nan 0.000 0.432 81 V N 0.132 119.969 119.914 -0.128 0.000 2.295 81 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 81 V C 2.301 178.217 176.094 -0.296 0.000 1.049 81 V CA 1.883 63.992 62.300 -0.318 0.000 1.024 81 V CB -0.335 31.097 31.823 -0.651 0.000 0.648 81 V HN 0.304 nan 8.190 nan 0.000 0.447 82 I N 0.299 120.787 120.570 -0.137 0.000 2.163 82 I HA -0.242 3.928 4.170 -0.001 0.000 0.243 82 I C 2.459 178.555 176.117 -0.035 0.000 1.085 82 I CA 1.628 62.914 61.300 -0.022 0.000 1.347 82 I CB -0.550 37.505 38.000 0.092 0.000 1.044 82 I HN 0.373 nan 8.210 nan 0.000 0.408 83 N N 0.540 119.222 118.700 -0.029 0.000 2.106 83 N HA -0.118 4.621 4.740 -0.001 0.000 0.188 83 N C 1.958 177.452 175.510 -0.026 0.000 1.029 83 N CA 1.315 54.353 53.050 -0.020 0.000 0.848 83 N CB -0.253 38.227 38.487 -0.011 0.000 1.007 83 N HN 0.167 nan 8.380 nan 0.000 0.423 84 V N 2.093 121.977 119.914 -0.050 0.000 2.427 84 V HA -0.144 3.976 4.120 -0.001 0.000 0.248 84 V C 2.466 178.528 176.094 -0.053 0.000 1.051 84 V CA 1.064 63.335 62.300 -0.048 0.000 1.048 84 V CB -0.446 31.333 31.823 -0.073 0.000 0.666 84 V HN 0.231 nan 8.190 nan 0.000 0.456 85 L N -0.569 120.598 121.223 -0.095 0.000 2.056 85 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 85 L C 2.631 179.487 176.870 -0.024 0.000 1.078 85 L CA 1.651 56.440 54.840 -0.086 0.000 0.749 85 L CB -0.549 41.427 42.059 -0.138 0.000 0.901 85 L HN 0.276 nan 8.230 nan 0.000 0.433 86 K N 0.004 120.388 120.400 -0.028 0.000 2.057 86 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 86 K C 2.187 178.778 176.600 -0.015 0.000 1.049 86 K CA 1.748 58.007 56.287 -0.046 0.000 0.931 86 K CB -0.229 32.236 32.500 -0.059 0.000 0.714 86 K HN 0.349 nan 8.250 nan 0.000 0.440 87 S N 0.666 116.411 115.700 0.075 0.000 2.507 87 S HA -0.105 4.365 4.470 -0.001 0.000 0.235 87 S C 1.874 176.705 174.600 0.386 0.000 0.988 87 S CA 1.326 59.674 58.200 0.247 0.000 0.944 87 S CB -0.291 62.994 63.200 0.141 0.000 0.762 87 S HN 0.302 nan 8.310 nan 0.000 0.526 88 S N 0.340 116.184 115.700 0.239 0.000 2.489 88 S HA 0.113 4.583 4.470 -0.001 0.000 0.228 88 S C 0.679 175.500 174.600 0.369 0.000 0.995 88 S CA 0.139 58.461 58.200 0.204 0.000 0.934 88 S CB -1.088 62.158 63.200 0.078 0.000 0.771 88 S HN 0.486 nan 8.310 nan 0.000 0.522 89 F N 0.113 120.067 119.950 0.006 0.000 3.069 89 F HA -0.259 4.268 4.527 -0.001 0.000 0.285 89 F C 1.256 177.076 175.800 0.035 0.000 0.827 89 F CA 0.165 58.174 58.000 0.015 0.000 1.108 89 F CB -1.765 37.240 39.000 0.009 0.000 1.252 89 F HN 0.442 nan 8.300 nan 0.000 0.483 90 A N -1.236 121.699 122.820 0.191 0.000 2.469 90 A HA 0.483 4.803 4.320 -0.001 0.000 0.245 90 A C 0.993 178.700 177.584 0.204 0.000 1.221 90 A CA 0.764 52.922 52.037 0.202 0.000 0.946 90 A CB 0.164 19.295 19.000 0.218 0.000 1.049 90 A HN 0.410 nan 8.150 nan 0.000 0.529 91 T N -4.017 110.607 114.554 0.117 0.000 2.924 91 T HA 0.456 4.805 4.350 -0.001 0.000 0.291 91 T C 0.623 175.350 174.700 0.045 0.000 1.045 91 T CA -0.036 62.128 62.100 0.107 0.000 1.015 91 T CB 1.435 70.358 68.868 0.092 0.000 1.103 91 T HN 0.680 nan 8.240 nan 0.000 0.496 92 C N 0.341 119.670 119.300 0.049 0.000 3.276 92 C HA 0.668 5.127 4.460 -0.001 0.000 0.512 92 C C -0.042 174.965 174.990 0.028 0.000 1.376 92 C CA -0.341 58.688 59.018 0.017 0.000 2.319 92 C CB -0.583 27.158 27.740 0.003 0.000 3.330 92 C HN 0.670 nan 8.230 nan 0.000 0.596 93 V N 2.246 122.195 119.914 0.059 0.000 2.686 93 V HA 0.580 4.699 4.120 -0.001 0.000 0.306 93 V C -0.937 175.223 176.094 0.109 0.000 1.065 93 V CA -0.204 62.134 62.300 0.064 0.000 0.894 93 V CB 1.866 33.717 31.823 0.047 0.000 1.004 93 V HN 0.400 nan 8.190 nan 0.000 0.424 94 L N 4.563 125.854 121.223 0.114 0.000 2.386 94 L HA 0.764 5.104 4.340 -0.001 0.000 0.271 94 L C -0.999 175.931 176.870 0.100 0.000 0.993 94 L CA -0.910 54.042 54.840 0.187 0.000 0.819 94 L CB 2.310 44.531 42.059 0.270 0.000 1.294 94 L HN 0.340 nan 8.230 nan 0.000 0.414 95 V N 1.555 121.497 119.914 0.048 0.000 2.444 95 V HA 0.429 4.549 4.120 -0.001 0.000 0.294 95 V C -0.189 175.622 176.094 -0.472 0.000 1.022 95 V CA -0.331 61.909 62.300 -0.100 0.000 0.850 95 V CB 1.842 33.664 31.823 -0.002 0.000 0.992 95 V HN 0.810 nan 8.190 nan 0.000 0.426 96 S N 2.658 118.007 115.700 -0.585 0.000 2.501 96 S HA 0.338 4.808 4.470 -0.001 0.000 0.301 96 S C 0.857 175.031 174.600 -0.709 0.000 1.096 96 S CA -0.488 57.094 58.200 -1.029 0.000 1.063 96 S CB 1.815 64.554 63.200 -0.769 0.000 1.042 96 S HN 0.849 nan 8.310 nan 0.000 0.494 97 E N 2.294 121.872 120.200 -1.037 0.000 2.265 97 E HA -0.122 4.227 4.350 -0.001 0.000 0.196 97 E C 0.714 177.122 176.600 -0.320 0.000 0.996 97 E CA 1.161 57.063 56.400 -0.830 0.000 0.832 97 E CB 0.139 29.431 29.700 -0.680 0.000 0.756 97 E HN 0.749 nan 8.360 nan 0.000 0.491 98 E N 0.436 120.479 120.200 -0.263 0.000 2.385 98 E HA 0.001 4.351 4.350 -0.001 0.000 0.194 98 E C -0.270 176.267 176.600 -0.105 0.000 1.013 98 E CA 0.292 56.611 56.400 -0.136 0.000 0.866 98 E CB 0.299 29.956 29.700 -0.072 0.000 0.832 98 E HN 0.173 nan 8.360 nan 0.000 0.500 99 D N 0.859 121.200 120.400 -0.098 0.000 2.278 99 D HA 0.082 4.721 4.640 -0.001 0.000 0.245 99 D C 0.753 177.087 176.300 0.057 0.000 1.052 99 D CA -0.267 53.717 54.000 -0.026 0.000 0.834 99 D CB 2.197 42.991 40.800 -0.009 0.000 1.194 99 D HN -0.170 nan 8.370 nan 0.000 0.481 100 K N 1.924 122.340 120.400 0.027 0.000 2.063 100 K HA -0.093 4.227 4.320 -0.001 0.000 0.208 100 K C 0.154 176.893 176.600 0.233 0.000 1.048 100 K CA 0.982 57.319 56.287 0.084 0.000 0.928 100 K CB 0.265 32.778 32.500 0.020 0.000 0.713 100 K HN 0.328 nan 8.250 nan 0.000 0.442 101 N N -0.024 118.750 118.700 0.123 0.000 2.430 101 N HA 0.229 4.969 4.740 -0.001 0.000 0.298 101 N C -1.088 174.452 175.510 0.050 0.000 1.130 101 N CA -0.192 52.906 53.050 0.080 0.000 0.894 101 N CB 1.730 40.243 38.487 0.043 0.000 1.209 101 N HN 0.183 nan 8.380 nan 0.000 0.503 102 A N 1.240 124.068 122.820 0.014 0.000 2.445 102 A HA 0.336 4.656 4.320 -0.001 0.000 0.242 102 A C 0.337 177.931 177.584 0.016 0.000 1.075 102 A CA -0.116 51.921 52.037 -0.000 0.000 0.777 102 A CB -0.154 18.837 19.000 -0.015 0.000 1.013 102 A HN 0.635 nan 8.150 nan 0.000 0.493 103 I N 3.074 123.662 120.570 0.029 0.000 2.315 103 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 103 I C -0.505 175.631 176.117 0.031 0.000 1.006 103 I CA -0.401 60.921 61.300 0.036 0.000 1.265 103 I CB 0.979 39.016 38.000 0.061 0.000 1.387 103 I HN 0.376 nan 8.210 nan 0.000 0.475 104 I N 7.442 128.021 120.570 0.015 0.000 2.304 104 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 104 I C 0.342 176.455 176.117 -0.005 0.000 1.018 104 I CA -0.580 60.723 61.300 0.006 0.000 1.260 104 I CB 1.111 39.110 38.000 -0.002 0.000 1.390 104 I HN 0.157 nan 8.210 nan 0.000 0.475 105 V N 6.658 126.565 119.914 -0.011 0.000 2.637 105 V HA 0.008 4.127 4.120 -0.001 0.000 0.296 105 V C 0.616 176.675 176.094 -0.058 0.000 1.046 105 V CA -0.617 61.659 62.300 -0.040 0.000 1.066 105 V CB 0.263 32.056 31.823 -0.050 0.000 0.968 105 V HN 0.667 nan 8.190 nan 0.000 0.483 106 E N 6.095 126.247 120.200 -0.079 0.000 2.415 106 E HA 0.080 4.430 4.350 -0.001 0.000 0.262 106 E C -1.785 174.758 176.600 -0.094 0.000 1.038 106 E CA -1.124 55.229 56.400 -0.079 0.000 0.921 106 E CB -0.120 29.529 29.700 -0.086 0.000 0.950 106 E HN 0.390 nan 8.360 nan 0.000 0.438 107 P HA -0.242 nan 4.420 nan 0.000 0.216 107 P C 1.093 178.352 177.300 -0.068 0.000 1.150 107 P CA 1.332 64.400 63.100 -0.053 0.000 0.843 107 P CB 0.262 31.944 31.700 -0.030 0.000 0.787 108 E N 0.394 120.545 120.200 -0.083 0.000 2.160 108 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 108 E C 1.022 177.475 176.600 -0.246 0.000 0.991 108 E CA 1.620 57.972 56.400 -0.081 0.000 0.810 108 E CB -0.492 29.174 29.700 -0.058 0.000 0.742 108 E HN 0.173 nan 8.360 nan 0.000 0.466 109 K N -0.267 119.865 120.400 -0.447 0.000 2.438 109 K HA 0.200 4.519 4.320 -0.001 0.000 0.205 109 K C 0.006 176.352 176.600 -0.423 0.000 1.033 109 K CA -0.386 55.342 56.287 -0.932 0.000 1.089 109 K CB 0.720 32.620 32.500 -0.999 0.000 0.857 109 K HN -0.100 nan 8.250 nan 0.000 0.522 110 R N 1.263 121.643 120.500 -0.199 0.000 2.401 110 R HA 0.136 4.475 4.340 -0.001 0.000 0.299 110 R C -0.025 176.260 176.300 -0.025 0.000 1.064 110 R CA 0.104 56.151 56.100 -0.088 0.000 1.000 110 R CB 0.479 30.744 30.300 -0.058 0.000 0.973 110 R HN 0.218 nan 8.270 nan 0.000 0.438 111 G N 1.986 110.786 108.800 -0.000 0.000 3.075 111 G HA2 0.177 4.136 3.960 -0.001 0.000 0.253 111 G HA3 0.177 4.136 3.960 -0.001 0.000 0.253 111 G C -0.348 174.537 174.900 -0.026 0.000 1.353 111 G CA -0.600 44.517 45.100 0.027 0.000 1.051 111 G HN 0.688 nan 8.290 nan 0.000 0.553 112 K N -1.586 118.748 120.400 -0.110 0.000 2.367 112 K HA 0.249 4.569 4.320 -0.001 0.000 0.194 112 K C -0.660 175.740 176.600 -0.335 0.000 1.027 112 K CA 0.010 56.145 56.287 -0.253 0.000 1.075 112 K CB 0.095 32.363 32.500 -0.386 0.000 0.845 112 K HN 0.312 nan 8.250 nan 0.000 0.529 113 Y N 0.989 121.313 120.300 0.040 0.000 2.352 113 Y HA 0.363 4.913 4.550 -0.000 0.000 0.326 113 Y C -0.039 175.905 175.900 0.073 0.000 1.166 113 Y CA -1.223 56.910 58.100 0.056 0.000 1.182 113 Y CB 1.729 40.212 38.460 0.039 0.000 1.216 113 Y HN -0.302 nan 8.280 nan 0.000 0.474 114 V N 3.758 123.853 119.914 0.301 0.000 2.417 114 V HA 0.480 4.600 4.120 -0.001 0.000 0.291 114 V C -0.723 175.544 176.094 0.289 0.000 1.024 114 V CA -0.867 61.581 62.300 0.247 0.000 0.861 114 V CB 1.418 33.376 31.823 0.224 0.000 0.985 114 V HN 0.499 nan 8.190 nan 0.000 0.436 115 V N 3.768 123.835 119.914 0.256 0.000 2.487 115 V HA 0.413 4.533 4.120 -0.001 0.000 0.298 115 V C -0.269 176.044 176.094 0.366 0.000 1.028 115 V CA -0.462 62.008 62.300 0.284 0.000 0.860 115 V CB 1.742 33.698 31.823 0.221 0.000 0.991 115 V HN 0.966 nan 8.190 nan 0.000 0.427 116 C N 6.469 125.991 119.300 0.369 0.000 2.303 116 C HA 0.870 5.330 4.460 -0.001 0.000 0.326 116 C C -0.242 174.998 174.990 0.417 0.000 1.285 116 C CA -0.808 58.411 59.018 0.336 0.000 1.675 116 C CB -0.381 27.565 27.740 0.343 0.000 2.289 116 C HN 0.835 nan 8.230 nan 0.000 0.512 117 F N 0.434 120.485 119.950 0.168 0.000 2.645 117 F HA 0.701 5.228 4.527 -0.001 0.000 0.310 117 F C -1.015 174.754 175.800 -0.052 0.000 1.102 117 F CA -1.176 56.904 58.000 0.133 0.000 0.952 117 F CB 1.115 40.191 39.000 0.125 0.000 1.326 117 F HN 0.305 nan 8.300 nan 0.000 0.456 118 D N 2.783 123.297 120.400 0.190 0.000 2.464 118 D HA 0.452 5.091 4.640 -0.001 0.000 0.243 118 D C -2.114 174.327 176.300 0.236 0.000 1.104 118 D CA -2.540 51.487 54.000 0.044 0.000 0.883 118 D CB 1.861 42.753 40.800 0.154 0.000 1.050 118 D HN 0.183 nan 8.370 nan 0.000 0.524 119 P HA -0.103 nan 4.420 nan 0.000 0.215 119 P C 0.143 177.578 177.300 0.225 0.000 1.157 119 P CA 0.709 63.996 63.100 0.311 0.000 0.874 119 P CB 0.357 32.223 31.700 0.277 0.000 0.790 120 L N -0.849 120.472 121.223 0.163 0.000 2.470 120 L HA 0.340 4.679 4.340 -0.001 0.000 0.256 120 L C -0.962 175.980 176.870 0.119 0.000 1.357 120 L CA -0.917 54.020 54.840 0.162 0.000 0.902 120 L CB 0.213 42.344 42.059 0.121 0.000 1.121 120 L HN -0.271 nan 8.230 nan 0.000 0.507 121 D N 2.520 122.989 120.400 0.115 0.000 2.455 121 D HA 0.468 5.108 4.640 -0.001 0.000 0.241 121 D C 1.044 177.379 176.300 0.058 0.000 1.138 121 D CA 1.698 55.743 54.000 0.075 0.000 0.877 121 D CB 0.785 41.614 40.800 0.049 0.000 1.187 121 D HN 0.803 nan 8.370 nan 0.000 0.451 122 G N 2.566 111.397 108.800 0.052 0.000 2.427 122 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.193 122 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.193 122 G C 0.940 175.873 174.900 0.054 0.000 1.086 122 G CA 0.471 45.597 45.100 0.043 0.000 0.818 122 G HN 0.558 nan 8.290 nan 0.000 0.490 123 S N 0.207 115.943 115.700 0.059 0.000 2.365 123 S HA -0.210 4.260 4.470 -0.001 0.000 0.225 123 S C 2.869 177.502 174.600 0.055 0.000 1.039 123 S CA 2.765 60.998 58.200 0.055 0.000 1.033 123 S CB -0.263 62.967 63.200 0.051 0.000 0.887 123 S HN 1.918 nan 8.310 nan 0.000 0.447 124 S N 0.894 116.632 115.700 0.064 0.000 2.442 124 S HA 0.020 4.489 4.470 -0.001 0.000 0.236 124 S C 1.497 176.128 174.600 0.053 0.000 1.007 124 S CA 1.043 59.282 58.200 0.065 0.000 0.965 124 S CB -0.498 62.753 63.200 0.086 0.000 0.773 124 S HN 0.571 nan 8.310 nan 0.000 0.504 125 N N 0.849 119.577 118.700 0.046 0.000 2.280 125 N HA 0.338 5.078 4.740 -0.001 0.000 0.192 125 N C 1.318 176.852 175.510 0.040 0.000 1.109 125 N CA 0.210 53.282 53.050 0.037 0.000 0.855 125 N CB -0.164 38.338 38.487 0.024 0.000 0.974 125 N HN 0.477 nan 8.380 nan 0.000 0.482 126 I N 1.046 121.642 120.570 0.044 0.000 2.127 126 I HA -0.263 3.907 4.170 -0.001 0.000 0.241 126 I C 1.333 177.473 176.117 0.037 0.000 1.075 126 I CA 1.305 62.630 61.300 0.043 0.000 1.334 126 I CB -0.099 37.926 38.000 0.042 0.000 1.040 126 I HN -0.046 nan 8.210 nan 0.000 0.405 127 D N 0.366 120.788 120.400 0.036 0.000 2.264 127 D HA -0.118 4.522 4.640 -0.001 0.000 0.208 127 D C 1.839 178.157 176.300 0.031 0.000 0.966 127 D CA 1.173 55.194 54.000 0.034 0.000 0.864 127 D CB -0.250 40.571 40.800 0.035 0.000 0.933 127 D HN 0.526 nan 8.370 nan 0.000 0.499 128 C N -0.552 118.766 119.300 0.031 0.000 2.693 128 C HA 0.450 4.910 4.460 -0.001 0.000 0.286 128 C C 1.393 176.398 174.990 0.025 0.000 1.277 128 C CA -0.630 58.404 59.018 0.027 0.000 1.705 128 C CB -1.438 26.319 27.740 0.028 0.000 1.879 128 C HN 0.325 nan 8.230 nan 0.000 0.607 129 L N -0.816 120.423 121.223 0.027 0.000 4.232 129 L HA -0.162 4.177 4.340 -0.001 0.000 0.415 129 L C 0.387 177.275 176.870 0.029 0.000 1.168 129 L CA -0.041 54.816 54.840 0.027 0.000 0.966 129 L CB -2.264 39.807 42.059 0.020 0.000 2.052 129 L HN 0.422 nan 8.230 nan 0.000 0.887 130 V N -0.163 119.768 119.914 0.028 0.000 2.953 130 V HA 0.217 4.337 4.120 -0.001 0.000 0.304 130 V C 1.298 177.410 176.094 0.030 0.000 1.073 130 V CA 0.011 62.325 62.300 0.023 0.000 1.064 130 V CB 1.787 33.619 31.823 0.015 0.000 1.047 130 V HN 0.315 nan 8.190 nan 0.000 0.478 131 S N 4.078 119.791 115.700 0.022 0.000 2.573 131 S HA 0.211 4.681 4.470 -0.001 0.000 0.297 131 S C -0.110 174.509 174.600 0.031 0.000 1.280 131 S CA 0.234 58.451 58.200 0.028 0.000 1.061 131 S CB -0.355 62.842 63.200 -0.005 0.000 0.812 131 S HN 0.570 nan 8.310 nan 0.000 0.500 132 I N -1.208 119.412 120.570 0.083 0.000 3.264 132 I HA 1.040 5.209 4.170 -0.001 0.000 0.315 132 I C 0.176 176.366 176.117 0.121 0.000 1.154 132 I CA -1.234 60.129 61.300 0.105 0.000 0.962 132 I CB 2.047 40.137 38.000 0.151 0.000 1.265 132 I HN 0.683 nan 8.210 nan 0.000 0.463 133 G N 0.318 109.183 108.800 0.108 0.000 2.554 133 G HA2 0.595 4.555 3.960 -0.001 0.000 0.306 133 G HA3 0.595 4.555 3.960 -0.001 0.000 0.306 133 G C -1.764 173.197 174.900 0.102 0.000 1.320 133 G CA -0.491 44.556 45.100 -0.089 0.000 0.800 133 G HN 0.664 nan 8.290 nan 0.000 0.481 134 T N 0.734 115.314 114.554 0.043 0.000 2.841 134 T HA 0.627 4.977 4.350 -0.001 0.000 0.285 134 T C -0.373 174.463 174.700 0.227 0.000 0.991 134 T CA -0.113 62.112 62.100 0.210 0.000 0.966 134 T CB 1.130 70.170 68.868 0.287 0.000 0.962 134 T HN 0.446 nan 8.240 nan 0.000 0.438 135 I N 4.208 124.924 120.570 0.243 0.000 2.493 135 I HA 0.719 4.889 4.170 -0.001 0.000 0.298 135 I C -0.795 175.503 176.117 0.301 0.000 0.998 135 I CA -1.147 60.265 61.300 0.187 0.000 1.137 135 I CB 1.478 39.550 38.000 0.120 0.000 1.310 135 I HN 0.643 nan 8.210 nan 0.000 0.445 136 F N 2.469 122.507 119.950 0.147 0.000 2.631 136 F HA 0.928 5.455 4.527 -0.001 0.000 0.308 136 F C -0.486 175.341 175.800 0.045 0.000 1.097 136 F CA -0.952 57.127 58.000 0.131 0.000 0.952 136 F CB 1.591 40.628 39.000 0.062 0.000 1.307 136 F HN 0.428 nan 8.300 nan 0.000 0.450 137 G N 2.345 111.273 108.800 0.214 0.000 2.687 137 G HA2 0.679 4.639 3.960 -0.001 0.000 0.301 137 G HA3 0.679 4.639 3.960 -0.001 0.000 0.301 137 G C -1.920 172.958 174.900 -0.036 0.000 1.416 137 G CA -0.919 44.159 45.100 -0.037 0.000 1.005 137 G HN 0.801 nan 8.290 nan 0.000 0.509 138 I N 1.391 121.822 120.570 -0.232 0.000 2.465 138 I HA 0.441 4.611 4.170 -0.001 0.000 0.291 138 I C -1.053 174.867 176.117 -0.329 0.000 1.014 138 I CA -0.841 60.362 61.300 -0.161 0.000 1.093 138 I CB 1.951 39.875 38.000 -0.127 0.000 1.267 138 I HN 0.382 nan 8.210 nan 0.000 0.431 139 Y N 3.889 124.262 120.300 0.122 0.000 2.562 139 Y HA 0.559 5.109 4.550 -0.000 0.000 0.343 139 Y C 0.052 176.099 175.900 0.246 0.000 1.025 139 Y CA -0.875 57.304 58.100 0.132 0.000 1.082 139 Y CB 1.704 40.211 38.460 0.077 0.000 1.264 139 Y HN 0.432 nan 8.280 nan 0.000 0.478 140 R N 2.338 123.047 120.500 0.349 0.000 2.312 140 R HA 0.237 4.577 4.340 -0.001 0.000 0.311 140 R C -0.350 175.989 176.300 0.065 0.000 1.004 140 R CA -0.845 55.341 56.100 0.142 0.000 0.902 140 R CB 0.703 31.057 30.300 0.091 0.000 1.073 140 R HN 0.449 nan 8.270 nan 0.000 0.457 141 K N 3.716 124.100 120.400 -0.027 0.000 2.453 141 K HA -0.093 4.227 4.320 -0.001 0.000 0.280 141 K C 0.139 176.724 176.600 -0.024 0.000 1.045 141 K CA 0.663 56.938 56.287 -0.021 0.000 1.059 141 K CB 0.222 32.692 32.500 -0.051 0.000 0.901 141 K HN 0.905 nan 8.250 nan 0.000 0.475 142 N N 1.384 120.078 118.700 -0.011 0.000 2.244 142 N HA -0.127 4.612 4.740 -0.001 0.000 0.189 142 N C 0.477 175.976 175.510 -0.018 0.000 1.047 142 N CA 0.033 53.077 53.050 -0.011 0.000 0.870 142 N CB -0.450 38.033 38.487 -0.008 0.000 1.041 142 N HN 0.503 nan 8.380 nan 0.000 0.448 143 S N 0.157 115.844 115.700 -0.021 0.000 2.589 143 S HA -0.009 4.460 4.470 -0.001 0.000 0.256 143 S C 1.047 175.635 174.600 -0.021 0.000 1.383 143 S CA 0.405 58.593 58.200 -0.020 0.000 0.983 143 S CB 0.533 63.720 63.200 -0.021 0.000 0.908 143 S HN 0.602 nan 8.310 nan 0.000 0.572 144 T N -3.434 111.109 114.554 -0.018 0.000 3.040 144 T HA 0.219 4.569 4.350 -0.001 0.000 0.266 144 T C -0.035 174.655 174.700 -0.017 0.000 1.005 144 T CA 0.118 62.206 62.100 -0.018 0.000 0.906 144 T CB -0.726 68.133 68.868 -0.015 0.000 1.082 144 T HN 0.792 nan 8.240 nan 0.000 0.531 145 D N 1.195 121.586 120.400 -0.016 0.000 2.411 145 D HA 0.217 4.857 4.640 -0.001 0.000 0.251 145 D C 0.011 176.301 176.300 -0.016 0.000 1.201 145 D CA -0.698 53.293 54.000 -0.015 0.000 0.996 145 D CB 0.353 41.145 40.800 -0.014 0.000 1.101 145 D HN -0.049 nan 8.370 nan 0.000 0.504 146 E N 0.772 120.964 120.200 -0.014 0.000 2.568 146 E HA 0.035 4.385 4.350 -0.001 0.000 0.262 146 E C -1.766 174.825 176.600 -0.015 0.000 0.961 146 E CA -0.810 55.581 56.400 -0.014 0.000 0.945 146 E CB -0.336 29.357 29.700 -0.012 0.000 0.924 146 E HN 0.443 nan 8.360 nan 0.000 0.467 147 P HA -0.008 nan 4.420 nan 0.000 0.268 147 P C -0.513 176.780 177.300 -0.011 0.000 1.204 147 P CA 0.086 63.178 63.100 -0.013 0.000 0.768 147 P CB 0.860 32.554 31.700 -0.010 0.000 0.842 148 S N 0.658 116.350 115.700 -0.013 0.000 2.752 148 S HA 0.230 4.699 4.470 -0.001 0.000 0.284 148 S C 1.116 175.705 174.600 -0.018 0.000 1.189 148 S CA -0.618 57.574 58.200 -0.014 0.000 0.835 148 S CB 1.036 64.227 63.200 -0.016 0.000 1.192 148 S HN 0.473 nan 8.310 nan 0.000 0.506 149 E N 0.870 121.056 120.200 -0.022 0.000 2.209 149 E HA -0.165 4.184 4.350 -0.001 0.000 0.196 149 E C 1.321 177.892 176.600 -0.049 0.000 0.993 149 E CA 1.060 57.439 56.400 -0.034 0.000 0.819 149 E CB -0.540 29.137 29.700 -0.039 0.000 0.745 149 E HN 0.621 nan 8.360 nan 0.000 0.477 150 K N 0.680 121.053 120.400 -0.044 0.000 2.211 150 K HA -0.141 4.179 4.320 -0.001 0.000 0.204 150 K C 1.411 177.969 176.600 -0.070 0.000 1.047 150 K CA 1.423 57.677 56.287 -0.055 0.000 0.935 150 K CB -0.061 32.413 32.500 -0.042 0.000 0.728 150 K HN 0.192 nan 8.250 nan 0.000 0.452 151 D N 0.500 120.866 120.400 -0.057 0.000 2.350 151 D HA -0.076 4.564 4.640 -0.001 0.000 0.216 151 D C 1.320 177.560 176.300 -0.099 0.000 0.968 151 D CA 0.720 54.684 54.000 -0.061 0.000 0.894 151 D CB 0.180 40.964 40.800 -0.027 0.000 0.909 151 D HN 0.236 nan 8.370 nan 0.000 0.520 152 A N -0.077 122.683 122.820 -0.100 0.000 2.308 152 A HA 0.175 4.495 4.320 -0.001 0.000 0.217 152 A C 1.342 178.796 177.584 -0.218 0.000 1.216 152 A CA -0.189 51.769 52.037 -0.132 0.000 0.864 152 A CB -0.016 18.958 19.000 -0.043 0.000 0.902 152 A HN 0.131 nan 8.150 nan 0.000 0.499 153 L N 0.983 122.091 121.223 -0.192 0.000 3.035 153 L HA 0.183 4.523 4.340 -0.001 0.000 0.232 153 L C -0.096 176.646 176.870 -0.214 0.000 1.341 153 L CA -0.067 54.666 54.840 -0.178 0.000 1.177 153 L CB -0.338 41.652 42.059 -0.114 0.000 1.555 153 L HN 0.420 nan 8.230 nan 0.000 0.473 154 Q N 1.690 121.265 119.800 -0.376 0.000 2.235 154 Q HA 0.392 4.732 4.340 -0.001 0.000 0.256 154 Q C -2.194 173.653 176.000 -0.255 0.000 0.951 154 Q CA -2.031 53.561 55.803 -0.351 0.000 0.890 154 Q CB 1.634 30.058 28.738 -0.524 0.000 1.279 154 Q HN 0.035 nan 8.270 nan 0.000 0.444 155 P HA -0.058 nan 4.420 nan 0.000 0.269 155 P C 0.330 177.721 177.300 0.152 0.000 1.209 155 P CA 0.170 63.281 63.100 0.019 0.000 0.776 155 P CB 0.713 32.430 31.700 0.029 0.000 0.876 156 G N 2.532 111.445 108.800 0.188 0.000 2.485 156 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.221 156 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.221 156 G C 1.628 176.684 174.900 0.259 0.000 1.115 156 G CA 0.409 45.672 45.100 0.272 0.000 0.751 156 G HN 0.424 nan 8.290 nan 0.000 0.567 157 R N 0.738 121.360 120.500 0.203 0.000 2.200 157 R HA -0.019 4.321 4.340 -0.001 0.000 0.234 157 R C 1.690 178.117 176.300 0.211 0.000 1.127 157 R CA 1.139 57.353 56.100 0.190 0.000 0.989 157 R CB -0.347 30.026 30.300 0.122 0.000 0.869 157 R HN 0.281 nan 8.270 nan 0.000 0.459 158 N N -0.427 118.426 118.700 0.255 0.000 2.467 158 N HA 0.041 4.781 4.740 -0.001 0.000 0.184 158 N C -0.288 175.372 175.510 0.251 0.000 1.106 158 N CA 0.171 53.386 53.050 0.274 0.000 0.892 158 N CB 0.039 38.697 38.487 0.285 0.000 0.969 158 N HN 0.171 nan 8.380 nan 0.000 0.454 159 L N 0.861 122.111 121.223 0.045 0.000 2.514 159 L HA -0.035 4.304 4.340 -0.001 0.000 0.280 159 L C 1.576 178.264 176.870 -0.305 0.000 1.223 159 L CA -0.204 54.337 54.840 -0.497 0.000 0.864 159 L CB 0.690 42.225 42.059 -0.873 0.000 1.118 159 L HN 0.033 nan 8.230 nan 0.000 0.494 160 V N -0.275 119.463 119.914 -0.292 0.000 3.431 160 V HA 0.569 4.689 4.120 -0.001 0.000 0.253 160 V C 0.536 176.538 176.094 -0.154 0.000 1.184 160 V CA 0.623 62.864 62.300 -0.098 0.000 1.104 160 V CB 0.108 31.943 31.823 0.020 0.000 0.799 160 V HN 0.756 nan 8.190 nan 0.000 0.462 161 A N -0.594 122.016 122.820 -0.349 0.000 2.594 161 A HA 0.955 5.274 4.320 -0.001 0.000 0.296 161 A C -0.754 176.631 177.584 -0.332 0.000 1.056 161 A CA 0.073 51.973 52.037 -0.230 0.000 0.693 161 A CB 1.212 20.173 19.000 -0.064 0.000 1.278 161 A HN 1.783 nan 8.150 nan 0.000 0.408 162 A N -0.056 122.623 122.820 -0.235 0.000 2.601 162 A HA 1.072 5.392 4.320 -0.001 0.000 0.291 162 A C -0.005 177.284 177.584 -0.492 0.000 1.075 162 A CA 0.198 52.014 52.037 -0.369 0.000 0.671 162 A CB 0.939 19.701 19.000 -0.397 0.000 1.277 162 A HN 2.845 nan 8.150 nan 0.000 0.417 163 G N -1.176 106.978 108.800 -1.076 0.000 2.360 163 G HA2 0.679 4.639 3.960 -0.001 0.000 0.276 163 G HA3 0.679 4.639 3.960 -0.001 0.000 0.276 163 G C -1.431 172.891 174.900 -0.962 0.000 1.256 163 G CA 0.557 45.114 45.100 -0.905 0.000 0.890 163 G HN 2.351 nan 8.290 nan 0.000 0.486 164 Y N -2.656 117.372 120.300 -0.454 0.000 2.677 164 Y HA 0.842 5.391 4.550 -0.001 0.000 0.334 164 Y C -0.423 175.440 175.900 -0.061 0.000 1.196 164 Y CA -1.331 56.653 58.100 -0.193 0.000 1.059 164 Y CB 1.093 39.438 38.460 -0.191 0.000 1.315 164 Y HN 1.565 nan 8.280 nan 0.000 0.455 165 A N 2.092 124.976 122.820 0.106 0.000 2.318 165 A HA 0.708 5.028 4.320 -0.001 0.000 0.317 165 A C -1.982 175.385 177.584 -0.362 0.000 1.159 165 A CA -0.674 51.287 52.037 -0.126 0.000 0.799 165 A CB 1.185 20.109 19.000 -0.127 0.000 1.194 165 A HN 0.896 nan 8.150 nan 0.000 0.479 166 L N 2.984 124.021 121.223 -0.309 0.000 2.287 166 L HA 0.622 4.962 4.340 -0.001 0.000 0.287 166 L C -1.565 175.083 176.870 -0.371 0.000 1.022 166 L CA -0.302 54.329 54.840 -0.347 0.000 0.814 166 L CB 0.564 42.487 42.059 -0.227 0.000 1.217 166 L HN 0.566 nan 8.230 nan 0.000 0.420 167 Y N 5.431 125.750 120.300 0.032 0.000 2.907 167 Y HA 0.627 5.176 4.550 -0.001 0.000 0.332 167 Y C 0.909 176.814 175.900 0.009 0.000 1.211 167 Y CA -0.343 57.774 58.100 0.028 0.000 1.387 167 Y CB 0.314 38.794 38.460 0.034 0.000 1.396 167 Y HN 0.714 nan 8.280 nan 0.000 0.519 168 G N 0.358 109.204 108.800 0.078 0.000 3.134 168 G HA2 0.167 4.126 3.960 -0.001 0.000 0.158 168 G HA3 0.167 4.126 3.960 -0.001 0.000 0.158 168 G C 1.086 176.019 174.900 0.053 0.000 1.334 168 G CA 0.008 45.136 45.100 0.046 0.000 1.001 168 G HN 0.385 nan 8.290 nan 0.000 0.600 169 S N -0.588 115.134 115.700 0.038 0.000 2.400 169 S HA 0.307 4.776 4.470 -0.001 0.000 0.232 169 S C 1.003 175.627 174.600 0.039 0.000 1.025 169 S CA 1.301 59.523 58.200 0.037 0.000 0.993 169 S CB -0.324 62.896 63.200 0.034 0.000 0.808 169 S HN 1.353 nan 8.310 nan 0.000 0.478 170 A N 0.086 122.931 122.820 0.042 0.000 2.527 170 A HA 0.706 5.026 4.320 -0.001 0.000 0.293 170 A C -0.529 177.090 177.584 0.058 0.000 1.117 170 A CA -0.720 51.343 52.037 0.045 0.000 0.723 170 A CB 1.185 20.207 19.000 0.036 0.000 1.313 170 A HN 0.154 nan 8.150 nan 0.000 0.411 171 T N 1.696 116.299 114.554 0.081 0.000 2.767 171 T HA 0.576 4.926 4.350 -0.001 0.000 0.288 171 T C -0.325 174.448 174.700 0.122 0.000 0.963 171 T CA 0.101 62.277 62.100 0.126 0.000 1.019 171 T CB 0.430 69.432 68.868 0.223 0.000 0.923 171 T HN 0.627 nan 8.240 nan 0.000 0.468 172 M N 4.443 124.084 119.600 0.068 0.000 2.457 172 M HA 0.633 5.113 4.480 -0.001 0.000 0.300 172 M C -2.015 174.296 176.300 0.018 0.000 1.141 172 M CA -0.986 54.360 55.300 0.076 0.000 0.901 172 M CB 1.924 34.489 32.600 -0.058 0.000 1.687 172 M HN 0.541 nan 8.290 nan 0.000 0.449 173 L N 5.322 126.572 121.223 0.044 0.000 2.305 173 L HA 0.680 5.020 4.340 -0.001 0.000 0.284 173 L C -1.614 175.171 176.870 -0.141 0.000 1.013 173 L CA -0.716 54.027 54.840 -0.161 0.000 0.819 173 L CB 1.684 43.432 42.059 -0.520 0.000 1.227 173 L HN 0.583 nan 8.230 nan 0.000 0.417 174 V N 6.061 125.740 119.914 -0.390 0.000 2.370 174 V HA 0.383 4.502 4.120 -0.001 0.000 0.283 174 V C -0.398 175.505 176.094 -0.319 0.000 1.023 174 V CA -0.518 61.530 62.300 -0.421 0.000 0.857 174 V CB 1.586 32.884 31.823 -0.875 0.000 0.985 174 V HN 0.533 nan 8.190 nan 0.000 0.443 175 L N 5.504 126.681 121.223 -0.076 0.000 2.325 175 L HA 0.913 5.252 4.340 -0.001 0.000 0.281 175 L C 0.011 176.912 176.870 0.052 0.000 1.004 175 L CA -0.243 54.605 54.840 0.013 0.000 0.823 175 L CB 1.439 43.531 42.059 0.055 0.000 1.236 175 L HN 0.691 nan 8.230 nan 0.000 0.415 176 A N 6.603 129.473 122.820 0.083 0.000 2.318 176 A HA 0.913 5.232 4.320 -0.001 0.000 0.324 176 A C -0.652 177.134 177.584 0.335 0.000 1.170 176 A CA -0.565 51.582 52.037 0.182 0.000 0.810 176 A CB 0.934 20.059 19.000 0.209 0.000 1.198 176 A HN 0.797 nan 8.150 nan 0.000 0.484 177 M N 1.571 121.350 119.600 0.298 0.000 2.744 177 M HA 0.274 4.753 4.480 -0.001 0.000 0.283 177 M C 1.170 177.616 176.300 0.242 0.000 1.275 177 M CA -0.712 54.771 55.300 0.305 0.000 0.796 177 M CB 1.562 34.287 32.600 0.209 0.000 1.739 177 M HN 0.455 nan 8.290 nan 0.000 0.454 178 V N 1.609 121.651 119.914 0.215 0.000 2.313 178 V HA -0.295 3.825 4.120 -0.001 0.000 0.253 178 V C 1.430 177.561 176.094 0.061 0.000 1.070 178 V CA 2.487 64.867 62.300 0.132 0.000 1.057 178 V CB -0.448 31.441 31.823 0.110 0.000 0.653 178 V HN 0.766 nan 8.190 nan 0.000 0.450 179 N N 0.144 118.889 118.700 0.074 0.000 2.398 179 N HA 0.266 5.006 4.740 -0.001 0.000 0.188 179 N C 0.524 176.064 175.510 0.050 0.000 1.122 179 N CA 0.995 54.077 53.050 0.054 0.000 0.866 179 N CB 0.916 39.438 38.487 0.059 0.000 0.970 179 N HN 0.716 nan 8.380 nan 0.000 0.462 180 G N -0.737 108.095 108.800 0.053 0.000 2.359 180 G HA2 0.115 4.075 3.960 -0.001 0.000 0.293 180 G HA3 0.115 4.075 3.960 -0.001 0.000 0.293 180 G C -1.878 173.052 174.900 0.049 0.000 1.300 180 G CA -0.782 44.337 45.100 0.032 0.000 0.888 180 G HN -0.094 nan 8.290 nan 0.000 0.541 181 V N 1.598 121.519 119.914 0.012 0.000 2.459 181 V HA 0.647 4.767 4.120 -0.001 0.000 0.295 181 V C -0.486 175.579 176.094 -0.048 0.000 1.029 181 V CA -1.007 61.290 62.300 -0.005 0.000 0.874 181 V CB 1.640 33.448 31.823 -0.025 0.000 0.985 181 V HN 0.650 nan 8.190 nan 0.000 0.438 182 N N 2.100 120.747 118.700 -0.088 0.000 2.225 182 N HA 0.500 5.239 4.740 -0.001 0.000 0.298 182 N C -1.366 173.955 175.510 -0.315 0.000 1.076 182 N CA -0.334 52.547 53.050 -0.281 0.000 0.792 182 N CB 2.215 40.413 38.487 -0.482 0.000 1.498 182 N HN 0.565 nan 8.380 nan 0.000 0.474 183 C N 2.063 121.096 119.300 -0.445 0.000 2.322 183 C HA 0.602 5.061 4.460 -0.001 0.000 0.324 183 C C -0.538 174.169 174.990 -0.473 0.000 1.284 183 C CA -0.709 58.141 59.018 -0.281 0.000 1.606 183 C CB -1.241 26.432 27.740 -0.113 0.000 2.251 183 C HN 0.526 nan 8.230 nan 0.000 0.502 184 F N 3.007 122.898 119.950 -0.098 0.000 2.467 184 F HA 0.550 5.077 4.527 -0.001 0.000 0.336 184 F C 0.192 176.067 175.800 0.126 0.000 1.123 184 F CA -0.862 57.137 58.000 -0.002 0.000 0.964 184 F CB 1.222 40.210 39.000 -0.020 0.000 1.136 184 F HN 0.398 nan 8.300 nan 0.000 0.447 185 M N 4.423 124.170 119.600 0.246 0.000 2.188 185 M HA 0.439 4.918 4.480 -0.001 0.000 0.357 185 M C -1.170 175.228 176.300 0.163 0.000 1.204 185 M CA -0.795 54.614 55.300 0.180 0.000 1.095 185 M CB 0.838 33.487 32.600 0.082 0.000 1.604 185 M HN 0.535 nan 8.290 nan 0.000 0.464 186 L N 5.401 126.666 121.223 0.071 0.000 2.361 186 L HA 0.321 4.661 4.340 -0.001 0.000 0.278 186 L C -0.737 176.035 176.870 -0.164 0.000 1.113 186 L CA 0.463 55.134 54.840 -0.282 0.000 0.849 186 L CB 0.281 42.074 42.059 -0.443 0.000 1.155 186 L HN 0.659 nan 8.230 nan 0.000 0.452 187 D N 7.523 127.819 120.400 -0.174 0.000 2.428 187 D HA 0.255 4.894 4.640 -0.001 0.000 0.221 187 D C -1.783 174.441 176.300 -0.126 0.000 1.123 187 D CA -2.081 51.860 54.000 -0.099 0.000 0.869 187 D CB 1.510 42.274 40.800 -0.060 0.000 1.032 187 D HN 0.425 nan 8.370 nan 0.000 0.506 188 P HA -0.111 nan 4.420 nan 0.000 0.225 188 P C 1.040 178.300 177.300 -0.068 0.000 1.148 188 P CA 0.502 63.546 63.100 -0.093 0.000 0.779 188 P CB 0.322 31.985 31.700 -0.062 0.000 0.780 189 A N 0.797 123.585 122.820 -0.053 0.000 1.969 189 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 189 A C 2.073 179.633 177.584 -0.040 0.000 1.169 189 A CA 1.592 53.606 52.037 -0.038 0.000 0.635 189 A CB -1.127 17.857 19.000 -0.027 0.000 0.810 189 A HN 0.416 nan 8.150 nan 0.000 0.445 190 I N -5.893 114.646 120.570 -0.051 0.000 4.240 190 I HA 0.502 4.672 4.170 -0.001 0.000 0.331 190 I C 0.947 177.025 176.117 -0.065 0.000 1.381 190 I CA 0.243 61.515 61.300 -0.046 0.000 1.136 190 I CB 0.039 38.020 38.000 -0.031 0.000 1.137 190 I HN 0.283 nan 8.210 nan 0.000 0.411 191 G N 2.200 110.938 108.800 -0.102 0.000 2.338 191 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.296 191 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.296 191 G C -0.386 174.421 174.900 -0.156 0.000 1.040 191 G CA 0.694 45.708 45.100 -0.143 0.000 1.004 191 G HN 0.631 nan 8.290 nan 0.000 0.509 192 E N -1.048 119.039 120.200 -0.188 0.000 2.272 192 E HA 0.693 5.042 4.350 -0.001 0.000 0.269 192 E C -0.591 175.908 176.600 -0.167 0.000 0.877 192 E CA -0.960 55.374 56.400 -0.111 0.000 0.755 192 E CB 0.721 30.407 29.700 -0.022 0.000 1.192 192 E HN 0.087 nan 8.360 nan 0.000 0.422 193 F N 4.211 124.176 119.950 0.026 0.000 2.411 193 F HA 0.354 4.881 4.527 -0.000 0.000 0.355 193 F C 0.038 175.932 175.800 0.157 0.000 1.117 193 F CA -0.577 57.464 58.000 0.068 0.000 1.139 193 F CB 0.618 39.611 39.000 -0.010 0.000 1.120 193 F HN 0.280 nan 8.300 nan 0.000 0.493 194 I N 5.233 125.988 120.570 0.308 0.000 2.336 194 I HA 0.157 4.327 4.170 -0.001 0.000 0.292 194 I C -0.213 176.014 176.117 0.184 0.000 0.991 194 I CA -1.019 60.417 61.300 0.227 0.000 1.227 194 I CB 1.236 39.298 38.000 0.104 0.000 1.366 194 I HN 0.344 nan 8.210 nan 0.000 0.466 195 L N 8.621 129.906 121.223 0.104 0.000 2.500 195 L HA 0.069 4.409 4.340 -0.001 0.000 0.272 195 L C 0.831 177.576 176.870 -0.209 0.000 1.149 195 L CA 0.640 55.276 54.840 -0.338 0.000 0.897 195 L CB 0.580 42.450 42.059 -0.314 0.000 1.178 195 L HN 0.542 nan 8.230 nan 0.000 0.473 196 V N -0.185 119.581 119.914 -0.247 0.000 3.612 196 V HA 0.492 4.612 4.120 -0.001 0.000 0.268 196 V C -0.153 175.861 176.094 -0.133 0.000 1.365 196 V CA 0.068 62.291 62.300 -0.127 0.000 1.044 196 V CB 0.312 32.100 31.823 -0.058 0.000 0.820 196 V HN 0.719 nan 8.190 nan 0.000 0.444 197 D N 1.632 121.907 120.400 -0.210 0.000 2.602 197 D HA 0.382 5.021 4.640 -0.001 0.000 0.245 197 D C -0.964 175.207 176.300 -0.215 0.000 1.325 197 D CA -0.144 53.762 54.000 -0.157 0.000 0.952 197 D CB 2.691 43.428 40.800 -0.105 0.000 1.317 197 D HN 0.310 nan 8.370 nan 0.000 0.577 198 R N 1.547 121.957 120.500 -0.150 0.000 2.474 198 R HA 0.193 4.532 4.340 -0.001 0.000 0.295 198 R C -0.257 176.003 176.300 -0.067 0.000 0.980 198 R CA -0.198 55.825 56.100 -0.128 0.000 0.934 198 R CB 0.755 31.013 30.300 -0.071 0.000 1.101 198 R HN 0.220 nan 8.270 nan 0.000 0.469 199 D N 2.138 122.512 120.400 -0.043 0.000 2.704 199 D HA -0.145 4.495 4.640 -0.001 0.000 0.232 199 D C -0.827 175.458 176.300 -0.026 0.000 1.183 199 D CA 0.587 54.579 54.000 -0.013 0.000 0.647 199 D CB -0.519 40.285 40.800 0.007 0.000 1.013 199 D HN 0.232 nan 8.370 nan 0.000 0.415 200 V N 1.814 121.703 119.914 -0.041 0.000 2.673 200 V HA 0.073 4.192 4.120 -0.001 0.000 0.303 200 V C 0.976 177.057 176.094 -0.022 0.000 1.046 200 V CA 0.427 62.706 62.300 -0.034 0.000 1.126 200 V CB 1.216 33.014 31.823 -0.042 0.000 0.934 200 V HN 0.115 nan 8.190 nan 0.000 0.487 201 K N 4.409 124.800 120.400 -0.015 0.000 2.397 201 K HA 0.534 4.853 4.320 -0.001 0.000 0.253 201 K C -0.528 176.070 176.600 -0.002 0.000 0.932 201 K CA -0.719 55.563 56.287 -0.009 0.000 0.795 201 K CB 2.781 35.277 32.500 -0.006 0.000 1.159 201 K HN 0.625 nan 8.250 nan 0.000 0.424 202 I N 2.526 123.098 120.570 0.003 0.000 2.638 202 I HA 0.056 4.226 4.170 -0.001 0.000 0.286 202 I C 0.618 176.747 176.117 0.020 0.000 1.088 202 I CA -0.291 61.017 61.300 0.014 0.000 1.397 202 I CB 0.678 38.690 38.000 0.021 0.000 1.414 202 I HN 0.501 nan 8.210 nan 0.000 0.566 203 K N 6.601 127.017 120.400 0.027 0.000 2.414 203 K HA 0.111 4.431 4.320 -0.001 0.000 0.272 203 K C 0.312 176.933 176.600 0.035 0.000 0.993 203 K CA -0.625 55.678 56.287 0.026 0.000 0.964 203 K CB 0.564 33.078 32.500 0.024 0.000 0.925 203 K HN 0.418 nan 8.250 nan 0.000 0.487 204 K N 1.117 121.536 120.400 0.031 0.000 2.147 204 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 204 K C 0.250 176.886 176.600 0.059 0.000 1.049 204 K CA 1.380 57.691 56.287 0.039 0.000 0.936 204 K CB -0.203 32.317 32.500 0.032 0.000 0.722 204 K HN 0.674 nan 8.250 nan 0.000 0.446 205 K N -0.416 120.020 120.400 0.059 0.000 2.535 205 K HA 0.381 4.700 4.320 -0.001 0.000 0.251 205 K C -0.514 176.118 176.600 0.054 0.000 0.942 205 K CA -0.423 55.916 56.287 0.086 0.000 0.798 205 K CB 1.929 34.484 32.500 0.092 0.000 1.267 205 K HN 0.061 nan 8.250 nan 0.000 0.434 206 G N -0.006 108.840 108.800 0.076 0.000 2.828 206 G HA2 0.393 4.353 3.960 -0.001 0.000 0.244 206 G HA3 0.393 4.353 3.960 -0.001 0.000 0.244 206 G C -0.250 174.480 174.900 -0.284 0.000 1.365 206 G CA -0.446 44.643 45.100 -0.018 0.000 1.041 206 G HN 0.606 nan 8.290 nan 0.000 0.560 207 S N -1.389 114.063 115.700 -0.412 0.000 3.073 207 S HA 0.447 4.916 4.470 -0.001 0.000 0.252 207 S C -0.206 174.115 174.600 -0.465 0.000 0.953 207 S CA -0.340 57.292 58.200 -0.945 0.000 1.105 207 S CB -0.354 62.526 63.200 -0.533 0.000 1.070 207 S HN 0.371 nan 8.310 nan 0.000 0.574 208 I N 2.561 123.112 120.570 -0.031 0.000 2.533 208 I HA 0.520 4.690 4.170 -0.001 0.000 0.290 208 I C -1.249 175.134 176.117 0.444 0.000 1.056 208 I CA -1.238 60.190 61.300 0.213 0.000 1.057 208 I CB 2.147 40.231 38.000 0.140 0.000 1.240 208 I HN 0.413 nan 8.210 nan 0.000 0.423 209 Y N 3.493 123.984 120.300 0.318 0.000 2.429 209 Y HA 0.776 5.326 4.550 -0.000 0.000 0.342 209 Y C -0.577 175.451 175.900 0.213 0.000 1.004 209 Y CA -1.256 57.008 58.100 0.272 0.000 1.075 209 Y CB 1.798 40.381 38.460 0.205 0.000 1.214 209 Y HN 0.406 nan 8.280 nan 0.000 0.455 210 S N 6.047 121.876 115.700 0.214 0.000 2.659 210 S HA 0.774 5.243 4.470 -0.001 0.000 0.312 210 S C -1.346 173.324 174.600 0.117 0.000 1.114 210 S CA -0.546 57.779 58.200 0.208 0.000 1.063 210 S CB 0.105 63.573 63.200 0.447 0.000 0.996 210 S HN 0.860 nan 8.310 nan 0.000 0.478 211 I N 3.824 124.349 120.570 -0.075 0.000 2.842 211 I HA 0.364 4.534 4.170 -0.001 0.000 0.296 211 I C -1.595 173.992 176.117 -0.884 0.000 1.538 211 I CA -0.692 60.350 61.300 -0.429 0.000 0.994 211 I CB 1.820 39.701 38.000 -0.199 0.000 1.372 211 I HN 0.584 nan 8.210 nan 0.000 0.478 212 N N 5.096 123.118 118.700 -1.130 0.000 2.415 212 N HA 0.145 4.885 4.740 -0.001 0.000 0.250 212 N C 0.259 175.602 175.510 -0.279 0.000 1.127 212 N CA 0.269 52.796 53.050 -0.873 0.000 0.945 212 N CB 0.659 38.786 38.487 -0.600 0.000 1.196 212 N HN 0.583 nan 8.380 nan 0.000 0.499 213 E N 1.609 121.704 120.200 -0.175 0.000 2.511 213 E HA -0.023 4.327 4.350 -0.001 0.000 0.196 213 E C 1.371 177.853 176.600 -0.196 0.000 1.066 213 E CA 0.076 56.477 56.400 0.001 0.000 0.871 213 E CB 0.178 29.918 29.700 0.066 0.000 0.863 213 E HN 0.719 nan 8.360 nan 0.000 0.520 214 G N 0.279 108.857 108.800 -0.370 0.000 2.498 214 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 214 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 214 G C 0.886 175.470 174.900 -0.528 0.000 1.119 214 G CA 0.302 45.132 45.100 -0.450 0.000 0.766 214 G HN 0.336 nan 8.290 nan 0.000 0.552 215 Y N 0.395 120.457 120.300 -0.396 0.000 2.532 215 Y HA 0.420 4.969 4.550 -0.001 0.000 0.283 215 Y C 2.527 177.709 175.900 -1.197 0.000 1.181 215 Y CA -0.378 57.353 58.100 -0.613 0.000 1.256 215 Y CB 0.268 38.440 38.460 -0.481 0.000 1.112 215 Y HN 0.208 nan 8.280 nan 0.000 0.521 216 A N 1.135 123.419 122.820 -0.893 0.000 1.927 216 A HA -0.323 3.997 4.320 -0.001 0.000 0.220 216 A C 2.223 179.555 177.584 -0.420 0.000 1.185 216 A CA 2.117 53.718 52.037 -0.725 0.000 0.639 216 A CB -0.458 18.416 19.000 -0.210 0.000 0.820 216 A HN 0.487 nan 8.150 nan 0.000 0.451 217 K N -0.380 119.853 120.400 -0.277 0.000 2.280 217 K HA -0.139 4.180 4.320 -0.001 0.000 0.202 217 K C 1.123 177.649 176.600 -0.122 0.000 1.047 217 K CA 1.601 57.802 56.287 -0.144 0.000 0.942 217 K CB -0.090 32.352 32.500 -0.096 0.000 0.739 217 K HN 0.672 nan 8.250 nan 0.000 0.457 218 E N -0.533 119.551 120.200 -0.193 0.000 2.526 218 E HA 0.074 4.424 4.350 -0.001 0.000 0.208 218 E C -0.611 176.006 176.600 0.029 0.000 0.997 218 E CA -0.505 55.845 56.400 -0.084 0.000 0.961 218 E CB 0.333 29.992 29.700 -0.069 0.000 1.030 218 E HN 0.033 nan 8.360 nan 0.000 0.483 219 F N 2.758 122.709 119.950 0.001 0.000 2.459 219 F HA 0.060 4.587 4.527 -0.001 0.000 0.346 219 F C 1.106 176.880 175.800 -0.044 0.000 1.128 219 F CA -1.698 56.291 58.000 -0.018 0.000 1.268 219 F CB 0.133 39.117 39.000 -0.026 0.000 1.161 219 F HN -0.023 nan 8.300 nan 0.000 0.583 220 D N 2.088 122.581 120.400 0.156 0.000 2.377 220 D HA 0.188 4.828 4.640 -0.001 0.000 0.245 220 D C -2.225 174.008 176.300 -0.111 0.000 1.196 220 D CA -1.570 52.435 54.000 0.009 0.000 0.962 220 D CB 0.063 40.872 40.800 0.015 0.000 1.127 220 D HN 0.143 nan 8.370 nan 0.000 0.471 221 P HA -0.134 nan 4.420 nan 0.000 0.218 221 P C 1.071 178.027 177.300 -0.572 0.000 1.148 221 P CA 2.176 65.023 63.100 -0.421 0.000 0.822 221 P CB -0.017 31.325 31.700 -0.597 0.000 0.784 222 A N -0.461 121.957 122.820 -0.670 0.000 1.873 222 A HA -0.151 4.169 4.320 -0.001 0.000 0.215 222 A C 2.116 179.464 177.584 -0.394 0.000 1.186 222 A CA 1.289 52.951 52.037 -0.625 0.000 0.616 222 A CB -1.438 16.754 19.000 -1.346 0.000 0.823 222 A HN 0.013 nan 8.150 nan 0.000 0.442 223 I N 0.366 120.714 120.570 -0.370 0.000 2.226 223 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 223 I C 2.515 178.539 176.117 -0.155 0.000 1.100 223 I CA 2.040 63.180 61.300 -0.266 0.000 1.374 223 I CB -1.906 35.840 38.000 -0.423 0.000 1.057 223 I HN 0.259 nan 8.210 nan 0.000 0.413 224 T N 0.195 114.690 114.554 -0.099 0.000 2.708 224 T HA -0.235 4.115 4.350 -0.001 0.000 0.266 224 T C 1.861 176.540 174.700 -0.036 0.000 1.037 224 T CA 1.675 63.769 62.100 -0.010 0.000 1.146 224 T CB -0.208 68.663 68.868 0.005 0.000 0.865 224 T HN 0.405 nan 8.240 nan 0.000 0.435 225 E N -0.422 119.749 120.200 -0.048 0.000 2.077 225 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 225 E C 2.014 178.595 176.600 -0.032 0.000 0.989 225 E CA 0.872 57.264 56.400 -0.012 0.000 0.800 225 E CB -0.196 29.546 29.700 0.070 0.000 0.746 225 E HN 0.594 nan 8.360 nan 0.000 0.452 226 Y N 1.179 121.387 120.300 -0.153 0.000 2.145 226 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 226 Y C 1.966 177.715 175.900 -0.253 0.000 1.145 226 Y CA 1.884 59.870 58.100 -0.190 0.000 1.148 226 Y CB -0.206 38.136 38.460 -0.197 0.000 0.981 226 Y HN 0.041 nan 8.280 nan 0.000 0.507 227 I N -0.041 120.384 120.570 -0.243 0.000 2.286 227 I HA -0.313 3.857 4.170 -0.001 0.000 0.248 227 I C 2.363 178.284 176.117 -0.327 0.000 1.115 227 I CA 1.664 62.727 61.300 -0.395 0.000 1.392 227 I CB -0.436 37.459 38.000 -0.174 0.000 1.065 227 I HN 0.268 nan 8.210 nan 0.000 0.418 228 Q N 1.322 121.027 119.800 -0.158 0.000 2.124 228 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 228 Q C 2.193 178.160 176.000 -0.054 0.000 0.977 228 Q CA 1.622 57.410 55.803 -0.026 0.000 0.850 228 Q CB -0.074 28.649 28.738 -0.025 0.000 0.901 228 Q HN 0.343 nan 8.270 nan 0.000 0.429 229 R N -0.477 119.888 120.500 -0.226 0.000 2.115 229 R HA -0.038 4.302 4.340 -0.001 0.000 0.230 229 R C 1.924 177.992 176.300 -0.387 0.000 1.111 229 R CA 1.085 57.026 56.100 -0.265 0.000 0.976 229 R CB -0.004 30.095 30.300 -0.334 0.000 0.870 229 R HN 0.085 nan 8.270 nan 0.000 0.445 230 K N 0.939 120.966 120.400 -0.621 0.000 2.148 230 K HA -0.083 4.237 4.320 -0.001 0.000 0.204 230 K C 1.721 178.113 176.600 -0.346 0.000 1.050 230 K CA 1.297 57.177 56.287 -0.678 0.000 0.942 230 K CB 0.062 31.913 32.500 -1.082 0.000 0.724 230 K HN 0.200 nan 8.250 nan 0.000 0.446 231 K N -0.778 119.441 120.400 -0.301 0.000 2.166 231 K HA 0.096 4.416 4.320 -0.001 0.000 0.201 231 K C 0.148 176.408 176.600 -0.567 0.000 1.052 231 K CA 0.507 56.582 56.287 -0.353 0.000 0.969 231 K CB 0.286 32.599 32.500 -0.313 0.000 0.761 231 K HN -0.042 nan 8.250 nan 0.000 0.459 232 F N 1.470 121.354 119.950 -0.109 0.000 2.550 232 F HA 0.298 4.824 4.527 -0.000 0.000 0.348 232 F C -2.556 173.189 175.800 -0.092 0.000 1.219 232 F CA -2.666 55.288 58.000 -0.076 0.000 1.203 232 F CB 0.996 39.956 39.000 -0.067 0.000 1.436 232 F HN -0.300 nan 8.300 nan 0.000 0.541 233 P HA 0.021 nan 4.420 nan 0.000 0.260 233 P C -1.953 175.359 177.300 0.020 0.000 1.185 233 P CA -0.686 62.407 63.100 -0.012 0.000 0.763 233 P CB 0.547 32.243 31.700 -0.006 0.000 0.776 234 P HA -0.181 nan 4.420 nan 0.000 0.218 234 P C 0.691 177.996 177.300 0.009 0.000 1.148 234 P CA 1.472 64.575 63.100 0.005 0.000 0.822 234 P CB -0.086 31.607 31.700 -0.012 0.000 0.784 235 D N -2.560 117.845 120.400 0.008 0.000 2.325 235 D HA -0.016 4.623 4.640 -0.001 0.000 0.225 235 D C 0.092 176.402 176.300 0.017 0.000 1.096 235 D CA -0.287 53.720 54.000 0.012 0.000 0.844 235 D CB -1.144 39.663 40.800 0.013 0.000 0.925 235 D HN -0.052 nan 8.370 nan 0.000 0.513 236 N N 0.036 118.749 118.700 0.021 0.000 2.741 236 N HA -0.176 4.563 4.740 -0.001 0.000 0.251 236 N C -0.229 175.293 175.510 0.020 0.000 1.112 236 N CA 1.083 54.148 53.050 0.023 0.000 0.750 236 N CB -1.962 36.538 38.487 0.021 0.000 1.119 236 N HN 0.592 nan 8.380 nan 0.000 0.561 237 S N -0.942 114.773 115.700 0.025 0.000 2.641 237 S HA 0.676 5.145 4.470 -0.001 0.000 0.261 237 S C 0.750 175.370 174.600 0.033 0.000 1.257 237 S CA -0.255 57.964 58.200 0.031 0.000 0.983 237 S CB 1.501 64.730 63.200 0.048 0.000 0.990 237 S HN 0.456 nan 8.310 nan 0.000 0.572 238 A N 1.563 124.405 122.820 0.036 0.000 2.488 238 A HA 0.521 4.841 4.320 -0.001 0.000 0.249 238 A C -2.263 175.366 177.584 0.076 0.000 1.083 238 A CA -1.193 50.862 52.037 0.031 0.000 0.768 238 A CB -1.120 17.886 19.000 0.011 0.000 1.017 238 A HN 0.664 nan 8.150 nan 0.000 0.496 239 P HA 0.155 nan 4.420 nan 0.000 0.269 239 P C -0.610 176.814 177.300 0.207 0.000 1.215 239 P CA 0.167 63.310 63.100 0.073 0.000 0.780 239 P CB 0.197 31.870 31.700 -0.044 0.000 0.898 240 Y N 0.443 120.748 120.300 0.008 0.000 2.314 240 Y HA 0.413 4.963 4.550 -0.000 0.000 0.334 240 Y C 1.568 177.559 175.900 0.152 0.000 1.266 240 Y CA -0.015 58.146 58.100 0.101 0.000 1.391 240 Y CB -0.080 38.493 38.460 0.189 0.000 1.306 240 Y HN 0.366 nan 8.280 nan 0.000 0.558 241 G N 0.154 109.088 108.800 0.223 0.000 2.476 241 G HA2 0.568 4.528 3.960 -0.001 0.000 0.286 241 G HA3 0.568 4.528 3.960 -0.001 0.000 0.286 241 G C -1.236 173.689 174.900 0.041 0.000 1.177 241 G CA -0.412 44.755 45.100 0.112 0.000 0.870 241 G HN 0.788 nan 8.290 nan 0.000 0.528 242 A N 1.390 124.140 122.820 -0.116 0.000 2.337 242 A HA 0.907 5.227 4.320 -0.001 0.000 0.329 242 A C -0.129 177.351 177.584 -0.174 0.000 1.146 242 A CA -0.749 51.035 52.037 -0.422 0.000 0.800 242 A CB 1.288 19.989 19.000 -0.498 0.000 1.220 242 A HN 0.534 nan 8.150 nan 0.000 0.472 243 R N 0.646 121.064 120.500 -0.137 0.000 2.535 243 R HA 0.351 4.690 4.340 -0.001 0.000 0.274 243 R C -2.385 174.002 176.300 0.146 0.000 1.090 243 R CA -0.406 55.707 56.100 0.022 0.000 0.930 243 R CB 1.580 31.913 30.300 0.055 0.000 1.223 243 R HN 0.787 nan 8.270 nan 0.000 0.441 244 Y N 2.446 122.749 120.300 0.005 0.000 2.379 244 Y HA 0.152 4.701 4.550 -0.001 0.000 0.342 244 Y C 0.524 176.464 175.900 0.067 0.000 1.126 244 Y CA -0.408 57.729 58.100 0.063 0.000 1.310 244 Y CB 0.848 39.334 38.460 0.043 0.000 1.115 244 Y HN 0.353 nan 8.280 nan 0.000 0.505 245 V N 3.270 123.096 119.914 -0.147 0.000 2.407 245 V HA -0.077 4.043 4.120 -0.001 0.000 0.248 245 V C 1.825 177.779 176.094 -0.233 0.000 1.055 245 V CA 2.571 64.786 62.300 -0.141 0.000 1.049 245 V CB -0.804 30.949 31.823 -0.117 0.000 0.662 245 V HN 1.182 nan 8.190 nan 0.000 0.455 246 G N -0.874 107.598 108.800 -0.546 0.000 2.201 246 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.212 246 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.212 246 G C 0.305 175.094 174.900 -0.186 0.000 0.994 246 G CA 0.148 44.997 45.100 -0.417 0.000 0.644 246 G HN 0.511 nan 8.290 nan 0.000 0.508 247 S N 0.633 116.227 115.700 -0.176 0.000 2.456 247 S HA 0.565 5.035 4.470 -0.001 0.000 0.316 247 S C 1.110 175.611 174.600 -0.165 0.000 1.089 247 S CA 0.085 58.224 58.200 -0.101 0.000 1.101 247 S CB 1.522 64.676 63.200 -0.078 0.000 0.995 247 S HN 0.385 nan 8.310 nan 0.000 0.468 248 M N 3.863 123.388 119.600 -0.124 0.000 2.106 248 M HA -0.109 4.371 4.480 -0.001 0.000 0.259 248 M C 1.933 177.981 176.300 -0.420 0.000 1.068 248 M CA 1.987 57.122 55.300 -0.276 0.000 1.100 248 M CB -0.267 32.253 32.600 -0.133 0.000 1.351 248 M HN 0.580 nan 8.290 nan 0.000 0.404 249 V N 0.585 120.304 119.914 -0.325 0.000 2.332 249 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 249 V C 2.322 178.153 176.094 -0.437 0.000 1.055 249 V CA 2.285 64.308 62.300 -0.462 0.000 1.038 249 V CB -0.795 30.828 31.823 -0.334 0.000 0.651 249 V HN 0.624 nan 8.190 nan 0.000 0.450 250 A N -0.776 121.876 122.820 -0.280 0.000 1.872 250 A HA -0.172 4.148 4.320 -0.001 0.000 0.214 250 A C 2.029 179.491 177.584 -0.203 0.000 1.187 250 A CA 1.664 53.587 52.037 -0.191 0.000 0.614 250 A CB -0.687 18.235 19.000 -0.130 0.000 0.826 250 A HN 0.619 nan 8.150 nan 0.000 0.442 251 D N -0.199 120.037 120.400 -0.274 0.000 2.144 251 D HA -0.089 4.551 4.640 -0.001 0.000 0.200 251 D C 2.062 178.165 176.300 -0.329 0.000 0.978 251 D CA 1.380 55.233 54.000 -0.244 0.000 0.833 251 D CB -0.165 40.522 40.800 -0.188 0.000 0.961 251 D HN 0.223 nan 8.370 nan 0.000 0.470 252 V N 0.643 120.242 119.914 -0.524 0.000 2.453 252 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 252 V C 2.311 178.255 176.094 -0.250 0.000 1.048 252 V CA 1.491 63.533 62.300 -0.430 0.000 1.049 252 V CB -0.513 31.002 31.823 -0.513 0.000 0.672 252 V HN 0.200 nan 8.190 nan 0.000 0.457 253 H N 0.697 119.549 119.070 -0.363 0.000 2.353 253 H HA -0.158 4.398 4.556 -0.001 0.000 0.300 253 H C 2.455 177.683 175.328 -0.166 0.000 1.090 253 H CA 2.260 58.204 56.048 -0.174 0.000 1.327 253 H CB -0.119 29.566 29.762 -0.130 0.000 1.383 253 H HN 0.227 nan 8.280 nan 0.000 0.508 254 R N -0.529 119.803 120.500 -0.280 0.000 2.096 254 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 254 R C 1.839 177.975 176.300 -0.272 0.000 1.127 254 R CA 1.851 57.700 56.100 -0.419 0.000 0.968 254 R CB -0.283 29.846 30.300 -0.286 0.000 0.861 254 R HN 0.379 nan 8.270 nan 0.000 0.440 255 T N 1.814 116.291 114.554 -0.129 0.000 2.746 255 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 255 T C 1.663 176.344 174.700 -0.033 0.000 1.039 255 T CA 1.285 63.378 62.100 -0.013 0.000 1.142 255 T CB -0.217 68.676 68.868 0.042 0.000 0.866 255 T HN 0.172 nan 8.240 nan 0.000 0.444 256 L N 2.132 123.294 121.223 -0.101 0.000 2.017 256 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 256 L C 2.530 179.339 176.870 -0.101 0.000 1.073 256 L CA 1.638 56.430 54.840 -0.080 0.000 0.745 256 L CB -0.670 41.352 42.059 -0.061 0.000 0.894 256 L HN 0.277 nan 8.230 nan 0.000 0.432 257 V N -4.113 115.665 119.914 -0.227 0.000 2.788 257 V HA -0.111 4.009 4.120 -0.001 0.000 0.251 257 V C 1.931 178.114 176.094 0.149 0.000 1.068 257 V CA 1.217 63.443 62.300 -0.124 0.000 1.090 257 V CB -1.059 30.595 31.823 -0.282 0.000 0.710 257 V HN 0.535 nan 8.190 nan 0.000 0.467 258 Y N 1.335 121.586 120.300 -0.082 0.000 2.462 258 Y HA 0.549 5.098 4.550 -0.001 0.000 0.253 258 Y C 1.610 177.492 175.900 -0.030 0.000 1.095 258 Y CA -0.115 57.956 58.100 -0.049 0.000 1.283 258 Y CB 0.879 39.315 38.460 -0.040 0.000 1.138 258 Y HN 0.540 nan 8.280 nan 0.000 0.522 259 G N 0.536 109.420 108.800 0.140 0.000 2.756 259 G HA2 0.198 4.157 3.960 -0.001 0.000 0.678 259 G HA3 0.198 4.157 3.960 -0.001 0.000 0.678 259 G C -0.041 174.936 174.900 0.128 0.000 1.349 259 G CA -0.570 44.591 45.100 0.101 0.000 0.847 259 G HN 0.966 nan 8.290 nan 0.000 0.548 260 G N -1.262 107.626 108.800 0.146 0.000 2.342 260 G HA2 0.433 4.392 3.960 -0.001 0.000 0.220 260 G HA3 0.433 4.392 3.960 -0.001 0.000 0.220 260 G C -0.577 174.475 174.900 0.253 0.000 1.243 260 G CA 0.142 45.376 45.100 0.222 0.000 1.083 260 G HN 2.209 nan 8.290 nan 0.000 0.500 261 I N -0.511 120.248 120.570 0.315 0.000 2.686 261 I HA 0.766 4.936 4.170 -0.001 0.000 0.295 261 I C -1.465 174.849 176.117 0.329 0.000 1.114 261 I CA -1.258 60.215 61.300 0.288 0.000 1.038 261 I CB 1.858 40.024 38.000 0.276 0.000 1.238 261 I HN 0.772 nan 8.210 nan 0.000 0.420 262 F N 8.049 128.082 119.950 0.139 0.000 2.507 262 F HA 0.741 5.268 4.527 -0.001 0.000 0.325 262 F C -1.386 174.491 175.800 0.129 0.000 1.116 262 F CA -0.593 57.496 58.000 0.148 0.000 0.930 262 F CB 1.644 40.716 39.000 0.120 0.000 1.146 262 F HN 0.271 nan 8.300 nan 0.000 0.447 263 M N 6.560 125.723 119.600 -0.728 0.000 2.386 263 M HA 0.316 4.796 4.480 -0.001 0.000 0.293 263 M C -2.012 173.926 176.300 -0.603 0.000 1.120 263 M CA -0.731 54.258 55.300 -0.517 0.000 0.909 263 M CB 2.588 35.018 32.600 -0.283 0.000 1.661 263 M HN 0.613 nan 8.290 nan 0.000 0.452 264 Y N 4.329 124.421 120.300 -0.347 0.000 2.563 264 Y HA 0.435 4.984 4.550 -0.001 0.000 0.351 264 Y C -2.732 173.132 175.900 -0.060 0.000 1.087 264 Y CA -1.991 56.026 58.100 -0.138 0.000 1.272 264 Y CB 1.000 39.461 38.460 0.001 0.000 1.095 264 Y HN 0.346 nan 8.280 nan 0.000 0.620 265 P HA 0.409 nan 4.420 nan 0.000 0.282 265 P C -0.497 176.916 177.300 0.188 0.000 1.287 265 P CA -0.371 62.778 63.100 0.081 0.000 0.792 265 P CB 1.317 32.983 31.700 -0.056 0.000 1.163 266 A N 1.094 123.997 122.820 0.138 0.000 2.332 266 A HA 0.468 4.788 4.320 -0.001 0.000 0.258 266 A C 0.376 178.034 177.584 0.124 0.000 1.087 266 A CA -0.008 52.100 52.037 0.119 0.000 0.802 266 A CB -0.725 18.320 19.000 0.075 0.000 1.042 266 A HN 0.822 nan 8.150 nan 0.000 0.489 267 N N -0.704 118.025 118.700 0.048 0.000 3.204 267 N HA 0.284 5.024 4.740 -0.001 0.000 0.285 267 N C 0.302 175.796 175.510 -0.027 0.000 1.536 267 N CA -0.423 52.623 53.050 -0.008 0.000 0.832 267 N CB 0.784 39.169 38.487 -0.170 0.000 1.645 267 N HN 0.476 nan 8.380 nan 0.000 0.586 268 K N 0.183 120.560 120.400 -0.038 0.000 2.001 268 K HA -0.097 4.223 4.320 -0.001 0.000 0.214 268 K C 1.032 177.618 176.600 -0.024 0.000 1.050 268 K CA 1.669 57.943 56.287 -0.021 0.000 0.934 268 K CB -0.184 32.307 32.500 -0.014 0.000 0.718 268 K HN 0.515 nan 8.250 nan 0.000 0.443 269 K N -0.173 120.202 120.400 -0.041 0.000 2.211 269 K HA -0.003 4.316 4.320 -0.001 0.000 0.203 269 K C 0.283 176.865 176.600 -0.030 0.000 1.050 269 K CA 0.809 57.079 56.287 -0.028 0.000 0.945 269 K CB 0.238 32.724 32.500 -0.023 0.000 0.732 269 K HN -0.026 nan 8.250 nan 0.000 0.451 270 S N 1.633 117.307 115.700 -0.044 0.000 2.080 270 S HA 0.159 4.628 4.470 -0.001 0.000 0.162 270 S C -2.006 172.593 174.600 -0.002 0.000 1.618 270 S CA -1.036 57.150 58.200 -0.023 0.000 1.200 270 S CB 1.230 64.417 63.200 -0.021 0.000 1.135 270 S HN 0.083 nan 8.310 nan 0.000 0.455 271 P HA -0.118 nan 4.420 nan 0.000 0.221 271 P C 0.256 177.564 177.300 0.014 0.000 1.145 271 P CA 1.097 64.203 63.100 0.010 0.000 0.795 271 P CB 0.145 31.848 31.700 0.005 0.000 0.775 272 K N -0.172 120.232 120.400 0.006 0.000 2.726 272 K HA 0.414 4.734 4.320 -0.001 0.000 0.209 272 K C 0.578 177.178 176.600 0.001 0.000 1.082 272 K CA 0.026 56.313 56.287 0.001 0.000 1.081 272 K CB 0.669 33.164 32.500 -0.010 0.000 0.830 272 K HN 0.126 nan 8.250 nan 0.000 0.470 273 G N 1.785 110.599 108.800 0.024 0.000 2.781 273 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.683 273 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.683 273 G C -0.006 174.858 174.900 -0.060 0.000 1.390 273 G CA -0.147 44.976 45.100 0.038 0.000 0.850 273 G HN 0.266 nan 8.290 nan 0.000 0.557 274 K N -0.775 119.483 120.400 -0.236 0.000 2.287 274 K HA 0.283 4.603 4.320 -0.001 0.000 0.199 274 K C 1.355 177.774 176.600 -0.301 0.000 1.061 274 K CA -0.106 55.976 56.287 -0.341 0.000 0.976 274 K CB -0.080 32.050 32.500 -0.618 0.000 0.898 274 K HN 0.516 nan 8.250 nan 0.000 0.492 275 L N 3.333 124.341 121.223 -0.359 0.000 2.485 275 L HA 0.099 4.439 4.340 -0.001 0.000 0.275 275 L C 0.042 176.838 176.870 -0.124 0.000 1.207 275 L CA -0.334 54.399 54.840 -0.179 0.000 0.855 275 L CB 0.267 42.273 42.059 -0.088 0.000 1.114 275 L HN 0.093 nan 8.230 nan 0.000 0.485 276 R N 1.533 121.953 120.500 -0.134 0.000 2.340 276 R HA 0.128 4.467 4.340 -0.001 0.000 0.300 276 R C 0.676 176.786 176.300 -0.316 0.000 1.069 276 R CA -0.512 55.427 56.100 -0.269 0.000 0.984 276 R CB 0.623 30.622 30.300 -0.501 0.000 1.003 276 R HN 0.462 nan 8.270 nan 0.000 0.459 277 L N 3.088 124.157 121.223 -0.257 0.000 2.017 277 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 277 L C 1.234 177.988 176.870 -0.194 0.000 1.073 277 L CA 1.829 56.564 54.840 -0.175 0.000 0.745 277 L CB -0.460 41.529 42.059 -0.117 0.000 0.894 277 L HN 0.656 nan 8.230 nan 0.000 0.432 278 L N -1.098 119.937 121.223 -0.312 0.000 2.056 278 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 278 L C 1.817 178.651 176.870 -0.061 0.000 1.078 278 L CA 1.887 56.626 54.840 -0.169 0.000 0.749 278 L CB -0.867 41.112 42.059 -0.133 0.000 0.901 278 L HN 0.609 nan 8.230 nan 0.000 0.433 279 Y N -4.367 115.961 120.300 0.047 0.000 2.557 279 Y HA 0.474 5.023 4.550 -0.001 0.000 0.247 279 Y C 1.375 177.299 175.900 0.041 0.000 1.164 279 Y CA -0.639 57.493 58.100 0.053 0.000 1.218 279 Y CB -0.531 37.950 38.460 0.033 0.000 1.210 279 Y HN 0.110 nan 8.280 nan 0.000 0.529 280 E N -0.462 119.749 120.200 0.018 0.000 3.100 280 E HA 0.071 4.421 4.350 -0.001 0.000 0.191 280 E C 1.395 178.002 176.600 0.012 0.000 1.097 280 E CA 0.700 57.127 56.400 0.046 0.000 1.339 280 E CB -0.268 29.458 29.700 0.043 0.000 1.330 280 E HN 0.288 nan 8.360 nan 0.000 0.511 281 C N 1.858 121.148 119.300 -0.017 0.000 2.436 281 C HA -0.048 4.412 4.460 -0.001 0.000 0.277 281 C C 2.432 177.441 174.990 0.033 0.000 1.241 281 C CA 0.730 59.758 59.018 0.015 0.000 1.721 281 C CB -1.041 26.696 27.740 -0.004 0.000 2.043 281 C HN 0.436 nan 8.230 nan 0.000 0.472 282 N N 1.037 119.753 118.700 0.027 0.000 2.084 282 N HA -0.075 4.665 4.740 -0.001 0.000 0.190 282 N C -0.604 174.946 175.510 0.068 0.000 1.030 282 N CA 1.654 54.743 53.050 0.067 0.000 0.849 282 N CB -1.668 36.879 38.487 0.099 0.000 1.012 282 N HN 0.362 nan 8.380 nan 0.000 0.423 283 P HA -0.066 nan 4.420 nan 0.000 0.215 283 P C 1.522 178.856 177.300 0.056 0.000 1.157 283 P CA 1.224 64.318 63.100 -0.010 0.000 0.868 283 P CB 0.063 31.733 31.700 -0.050 0.000 0.788 284 M N -1.260 118.370 119.600 0.050 0.000 2.229 284 M HA -0.008 4.471 4.480 -0.001 0.000 0.264 284 M C 2.081 178.430 176.300 0.082 0.000 1.063 284 M CA 1.466 56.800 55.300 0.057 0.000 1.114 284 M CB -1.976 30.622 32.600 -0.004 0.000 1.387 284 M HN -0.117 nan 8.290 nan 0.000 0.420 285 A N -0.927 121.947 122.820 0.090 0.000 1.930 285 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 285 A C 2.177 179.824 177.584 0.105 0.000 1.175 285 A CA 1.222 53.312 52.037 0.088 0.000 0.627 285 A CB -1.024 18.027 19.000 0.085 0.000 0.815 285 A HN 0.486 nan 8.150 nan 0.000 0.443 286 Y N 0.352 120.654 120.300 0.003 0.000 2.163 286 Y HA -0.156 4.393 4.550 -0.001 0.000 0.288 286 Y C 2.378 178.274 175.900 -0.006 0.000 1.136 286 Y CA 1.923 60.019 58.100 -0.007 0.000 1.147 286 Y CB -0.224 38.216 38.460 -0.033 0.000 0.987 286 Y HN 0.067 nan 8.280 nan 0.000 0.509 287 V N 0.261 120.269 119.914 0.156 0.000 2.287 287 V HA -0.389 3.730 4.120 -0.001 0.000 0.248 287 V C 2.430 178.525 176.094 0.002 0.000 1.053 287 V CA 2.084 64.428 62.300 0.072 0.000 1.027 287 V CB -0.647 31.255 31.823 0.132 0.000 0.646 287 V HN 0.452 nan 8.190 nan 0.000 0.447 288 M N -0.571 119.043 119.600 0.024 0.000 2.065 288 M HA -0.182 4.298 4.480 -0.001 0.000 0.259 288 M C 2.232 178.514 176.300 -0.030 0.000 1.069 288 M CA 1.777 57.083 55.300 0.011 0.000 1.110 288 M CB -1.222 31.399 32.600 0.034 0.000 1.328 288 M HN 0.448 nan 8.290 nan 0.000 0.405 289 E N -0.309 119.855 120.200 -0.061 0.000 2.110 289 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 289 E C 1.904 178.422 176.600 -0.137 0.000 0.988 289 E CA 0.759 57.105 56.400 -0.090 0.000 0.804 289 E CB -0.038 29.603 29.700 -0.098 0.000 0.745 289 E HN 0.331 nan 8.360 nan 0.000 0.458 290 K N 0.139 120.406 120.400 -0.221 0.000 2.365 290 K HA -0.013 4.307 4.320 -0.001 0.000 0.199 290 K C 1.486 178.025 176.600 -0.102 0.000 1.045 290 K CA 0.602 56.762 56.287 -0.211 0.000 0.962 290 K CB 0.148 32.463 32.500 -0.308 0.000 0.759 290 K HN 0.035 nan 8.250 nan 0.000 0.469 291 A N -0.141 122.637 122.820 -0.070 0.000 2.345 291 A HA 0.375 4.695 4.320 -0.001 0.000 0.225 291 A C 1.148 178.718 177.584 -0.023 0.000 1.243 291 A CA 0.644 52.660 52.037 -0.035 0.000 0.875 291 A CB -0.017 18.973 19.000 -0.017 0.000 0.929 291 A HN 0.294 nan 8.150 nan 0.000 0.502 292 G N -1.726 107.056 108.800 -0.029 0.000 2.141 292 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.242 292 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.242 292 G C 0.664 175.563 174.900 -0.002 0.000 0.982 292 G CA 0.329 45.420 45.100 -0.015 0.000 0.662 292 G HN 1.330 nan 8.290 nan 0.000 0.527 293 G N -1.156 107.643 108.800 -0.001 0.000 2.642 293 G HA2 0.807 4.767 3.960 -0.001 0.000 0.291 293 G HA3 0.807 4.767 3.960 -0.001 0.000 0.291 293 G C -0.264 174.643 174.900 0.013 0.000 1.345 293 G CA -0.989 44.121 45.100 0.016 0.000 1.043 293 G HN 0.663 nan 8.290 nan 0.000 0.528 294 L N -0.901 120.337 121.223 0.025 0.000 2.333 294 L HA 0.771 5.111 4.340 -0.001 0.000 0.263 294 L C -0.269 176.620 176.870 0.031 0.000 1.014 294 L CA -1.160 53.692 54.840 0.020 0.000 0.820 294 L CB 2.497 44.566 42.059 0.017 0.000 1.352 294 L HN 0.660 nan 8.230 nan 0.000 0.421 295 A N 0.737 123.572 122.820 0.025 0.000 2.476 295 A HA 0.662 4.982 4.320 -0.001 0.000 0.280 295 A C -0.787 176.804 177.584 0.012 0.000 1.081 295 A CA -0.346 51.712 52.037 0.035 0.000 0.753 295 A CB 1.755 20.785 19.000 0.050 0.000 1.248 295 A HN 0.577 nan 8.150 nan 0.000 0.424 296 T N 0.003 114.552 114.554 -0.008 0.000 2.901 296 T HA 0.590 4.940 4.350 -0.001 0.000 0.293 296 T C 1.232 175.888 174.700 -0.074 0.000 1.084 296 T CA 0.503 62.576 62.100 -0.047 0.000 1.008 296 T CB 1.516 70.340 68.868 -0.072 0.000 1.170 296 T HN 1.173 nan 8.240 nan 0.000 0.509 297 T N -0.758 113.729 114.554 -0.111 0.000 3.081 297 T HA 0.396 4.745 4.350 -0.001 0.000 0.255 297 T C 1.557 176.081 174.700 -0.294 0.000 1.113 297 T CA 1.069 63.085 62.100 -0.139 0.000 1.082 297 T CB -0.054 68.744 68.868 -0.117 0.000 0.939 297 T HN 1.512 nan 8.240 nan 0.000 0.506 298 G N 1.263 109.836 108.800 -0.378 0.000 2.284 298 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.201 298 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.201 298 G C 0.805 175.326 174.900 -0.632 0.000 0.998 298 G CA 0.190 44.811 45.100 -0.797 0.000 0.651 298 G HN 0.534 nan 8.290 nan 0.000 0.489 299 K N 0.191 120.380 120.400 -0.352 0.000 2.511 299 K HA 0.301 4.621 4.320 -0.001 0.000 0.209 299 K C 0.449 176.984 176.600 -0.109 0.000 1.301 299 K CA 0.761 56.931 56.287 -0.195 0.000 0.967 299 K CB 1.097 33.503 32.500 -0.156 0.000 1.109 299 K HN 0.641 nan 8.250 nan 0.000 0.561 300 E N 0.130 120.267 120.200 -0.104 0.000 2.412 300 E HA 0.578 4.928 4.350 -0.001 0.000 0.279 300 E C -1.441 175.129 176.600 -0.049 0.000 0.984 300 E CA -1.200 55.164 56.400 -0.060 0.000 0.788 300 E CB 1.449 31.122 29.700 -0.045 0.000 1.277 300 E HN -0.011 nan 8.360 nan 0.000 0.455 301 A N 1.627 124.431 122.820 -0.026 0.000 2.488 301 A HA 0.238 4.558 4.320 -0.001 0.000 0.249 301 A C 1.095 178.678 177.584 -0.003 0.000 1.083 301 A CA -0.410 51.621 52.037 -0.011 0.000 0.768 301 A CB 0.461 19.462 19.000 0.002 0.000 1.017 301 A HN 0.526 nan 8.150 nan 0.000 0.496 302 V N 3.452 123.369 119.914 0.005 0.000 2.332 302 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 302 V C 2.330 178.444 176.094 0.033 0.000 1.055 302 V CA 2.298 64.606 62.300 0.015 0.000 1.038 302 V CB -0.849 30.990 31.823 0.027 0.000 0.651 302 V HN 0.846 nan 8.190 nan 0.000 0.450 303 L N -0.206 121.048 121.223 0.052 0.000 2.450 303 L HA -0.127 4.213 4.340 -0.001 0.000 0.224 303 L C 1.624 178.534 176.870 0.066 0.000 1.149 303 L CA 1.000 55.888 54.840 0.081 0.000 0.816 303 L CB -0.478 41.643 42.059 0.103 0.000 0.932 303 L HN 0.373 nan 8.230 nan 0.000 0.449 304 D N -0.292 120.131 120.400 0.038 0.000 2.349 304 D HA 0.210 4.850 4.640 -0.001 0.000 0.214 304 D C 0.790 177.097 176.300 0.012 0.000 1.063 304 D CA 0.159 54.175 54.000 0.027 0.000 0.847 304 D CB 0.461 41.271 40.800 0.018 0.000 0.933 304 D HN 0.215 nan 8.370 nan 0.000 0.513 305 I N 1.466 122.041 120.570 0.008 0.000 2.556 305 I HA -0.036 4.134 4.170 -0.001 0.000 0.284 305 I C 0.311 176.421 176.117 -0.011 0.000 1.114 305 I CA -0.192 61.104 61.300 -0.007 0.000 1.418 305 I CB 1.209 39.201 38.000 -0.014 0.000 1.394 305 I HN -0.352 nan 8.210 nan 0.000 0.552 306 V N 8.975 128.878 119.914 -0.019 0.000 2.372 306 V HA 0.166 4.286 4.120 -0.001 0.000 0.261 306 V C -1.963 174.106 176.094 -0.041 0.000 1.055 306 V CA -1.528 60.754 62.300 -0.030 0.000 0.930 306 V CB 0.332 32.139 31.823 -0.026 0.000 1.031 306 V HN 0.610 nan 8.190 nan 0.000 0.479 307 P HA 0.125 nan 4.420 nan 0.000 0.265 307 P C 0.812 178.076 177.300 -0.061 0.000 1.193 307 P CA 0.161 63.221 63.100 -0.066 0.000 0.765 307 P CB 0.592 32.238 31.700 -0.090 0.000 0.823 308 T N -1.927 112.596 114.554 -0.052 0.000 3.003 308 T HA 0.248 4.597 4.350 -0.001 0.000 0.261 308 T C -0.074 174.600 174.700 -0.043 0.000 1.003 308 T CA -0.040 62.034 62.100 -0.043 0.000 0.917 308 T CB -0.074 68.775 68.868 -0.031 0.000 1.084 308 T HN 0.372 nan 8.240 nan 0.000 0.522 309 D N 0.169 120.537 120.400 -0.052 0.000 2.947 309 D HA 0.382 5.021 4.640 -0.001 0.000 0.224 309 D C 1.107 177.352 176.300 -0.092 0.000 1.230 309 D CA -0.761 53.209 54.000 -0.050 0.000 0.871 309 D CB 1.573 42.364 40.800 -0.016 0.000 1.671 309 D HN 0.170 nan 8.370 nan 0.000 0.507 310 I N 0.325 120.808 120.570 -0.145 0.000 2.567 310 I HA -0.045 4.125 4.170 -0.001 0.000 0.257 310 I C 0.411 176.317 176.117 -0.353 0.000 1.184 310 I CA 1.008 62.154 61.300 -0.257 0.000 1.451 310 I CB -0.090 37.709 38.000 -0.335 0.000 1.089 310 I HN 0.338 nan 8.210 nan 0.000 0.441 311 H N 1.576 120.650 119.070 0.006 0.000 2.469 311 H HA 0.319 4.874 4.556 -0.001 0.000 0.286 311 H C 0.087 175.382 175.328 -0.055 0.000 1.106 311 H CA -0.356 55.696 56.048 0.007 0.000 1.055 311 H CB -0.072 29.728 29.762 0.063 0.000 1.618 311 H HN 0.533 nan 8.280 nan 0.000 0.559 312 Q N 1.657 121.447 119.800 -0.017 0.000 2.361 312 Q HA 0.088 4.428 4.340 -0.001 0.000 0.276 312 Q C -0.247 175.713 176.000 -0.067 0.000 1.022 312 Q CA 0.133 55.914 55.803 -0.036 0.000 0.898 312 Q CB 0.803 29.508 28.738 -0.056 0.000 1.246 312 Q HN 0.350 nan 8.270 nan 0.000 0.410 313 R N 1.168 121.639 120.500 -0.049 0.000 2.720 313 R HA 0.828 5.168 4.340 -0.001 0.000 0.272 313 R C -1.230 175.038 176.300 -0.054 0.000 0.991 313 R CA -0.530 55.531 56.100 -0.065 0.000 1.010 313 R CB 1.884 32.151 30.300 -0.054 0.000 1.141 313 R HN 0.680 nan 8.270 nan 0.000 0.494 314 A N 1.944 124.732 122.820 -0.054 0.000 2.589 314 A HA 0.571 4.891 4.320 -0.001 0.000 0.296 314 A C -2.796 174.781 177.584 -0.013 0.000 1.062 314 A CA -1.654 50.363 52.037 -0.033 0.000 0.686 314 A CB 1.813 20.792 19.000 -0.036 0.000 1.282 314 A HN 0.387 nan 8.150 nan 0.000 0.404 315 P HA 0.592 nan 4.420 nan 0.000 0.275 315 P C -0.792 176.522 177.300 0.024 0.000 1.228 315 P CA -0.054 63.065 63.100 0.031 0.000 0.786 315 P CB 0.838 32.541 31.700 0.005 0.000 0.927 316 I N 2.412 123.021 120.570 0.064 0.000 2.656 316 I HA 0.476 4.645 4.170 -0.001 0.000 0.292 316 I C -1.575 174.575 176.117 0.055 0.000 1.144 316 I CA -0.875 60.466 61.300 0.068 0.000 1.038 316 I CB 1.351 39.428 38.000 0.128 0.000 1.244 316 I HN 0.174 nan 8.210 nan 0.000 0.420 317 I N 8.230 128.818 120.570 0.030 0.000 2.478 317 I HA 0.451 4.621 4.170 -0.001 0.000 0.287 317 I C -1.290 174.865 176.117 0.063 0.000 1.042 317 I CA -0.592 60.713 61.300 0.009 0.000 1.067 317 I CB 1.797 39.761 38.000 -0.060 0.000 1.233 317 I HN 0.390 nan 8.210 nan 0.000 0.431 318 L N 4.361 125.666 121.223 0.136 0.000 2.479 318 L HA 1.156 5.496 4.340 -0.001 0.000 0.255 318 L C -0.109 176.852 176.870 0.151 0.000 1.026 318 L CA -0.297 54.626 54.840 0.137 0.000 0.842 318 L CB 1.657 43.815 42.059 0.164 0.000 1.444 318 L HN 0.741 nan 8.230 nan 0.000 0.409 319 G N -0.568 108.298 108.800 0.110 0.000 2.260 319 G HA2 0.130 4.089 3.960 -0.001 0.000 0.250 319 G HA3 0.130 4.089 3.960 -0.001 0.000 0.250 319 G C -1.057 173.896 174.900 0.088 0.000 1.340 319 G CA -0.419 44.748 45.100 0.112 0.000 1.056 319 G HN 0.855 nan 8.290 nan 0.000 0.471 320 S N 3.274 119.035 115.700 0.103 0.000 2.563 320 S HA 0.293 4.763 4.470 -0.001 0.000 0.294 320 S C -0.498 174.150 174.600 0.080 0.000 1.279 320 S CA 0.243 58.497 58.200 0.089 0.000 1.069 320 S CB 1.499 64.765 63.200 0.111 0.000 0.828 320 S HN 0.568 nan 8.310 nan 0.000 0.497 321 P HA -0.186 nan 4.420 nan 0.000 0.216 321 P C 0.901 178.235 177.300 0.058 0.000 1.153 321 P CA 1.338 64.467 63.100 0.048 0.000 0.858 321 P CB 0.218 31.939 31.700 0.034 0.000 0.789 322 E N -0.509 119.734 120.200 0.072 0.000 2.150 322 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 322 E C 1.796 178.463 176.600 0.113 0.000 0.985 322 E CA 0.852 57.302 56.400 0.084 0.000 0.814 322 E CB -0.257 29.495 29.700 0.088 0.000 0.752 322 E HN 0.316 nan 8.360 nan 0.000 0.466 323 D N 0.183 120.669 120.400 0.144 0.000 2.103 323 D HA -0.098 4.542 4.640 -0.001 0.000 0.199 323 D C 2.130 178.480 176.300 0.084 0.000 0.978 323 D CA 0.778 54.893 54.000 0.193 0.000 0.829 323 D CB -0.060 40.906 40.800 0.276 0.000 0.981 323 D HN 0.024 nan 8.370 nan 0.000 0.464 324 V N 1.282 121.224 119.914 0.046 0.000 2.343 324 V HA -0.202 3.918 4.120 -0.001 0.000 0.247 324 V C 2.526 178.610 176.094 -0.017 0.000 1.051 324 V CA 1.743 64.031 62.300 -0.018 0.000 1.036 324 V CB -0.791 31.036 31.823 0.008 0.000 0.654 324 V HN 0.196 nan 8.190 nan 0.000 0.451 325 T N -0.501 114.065 114.554 0.020 0.000 2.788 325 T HA -0.241 4.109 4.350 -0.001 0.000 0.268 325 T C 1.869 176.590 174.700 0.033 0.000 1.044 325 T CA 1.802 63.917 62.100 0.025 0.000 1.139 325 T CB -0.192 68.696 68.868 0.034 0.000 0.867 325 T HN 0.676 nan 8.240 nan 0.000 0.454 326 E N 0.395 120.627 120.200 0.053 0.000 2.077 326 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 326 E C 2.137 178.770 176.600 0.056 0.000 0.989 326 E CA 0.887 57.337 56.400 0.083 0.000 0.800 326 E CB -0.178 29.620 29.700 0.164 0.000 0.746 326 E HN 0.276 nan 8.360 nan 0.000 0.452 327 L N 0.876 122.057 121.223 -0.070 0.000 2.093 327 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 327 L C 2.079 178.993 176.870 0.072 0.000 1.085 327 L CA 1.370 56.114 54.840 -0.160 0.000 0.755 327 L CB -0.394 41.356 42.059 -0.515 0.000 0.904 327 L HN 0.245 nan 8.230 nan 0.000 0.435 328 L N -0.724 120.537 121.223 0.063 0.000 2.083 328 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 328 L C 2.470 179.413 176.870 0.122 0.000 1.083 328 L CA 1.425 56.329 54.840 0.107 0.000 0.752 328 L CB -0.467 41.611 42.059 0.032 0.000 0.899 328 L HN 0.349 nan 8.230 nan 0.000 0.433 329 E N 0.083 120.328 120.200 0.075 0.000 2.153 329 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 329 E C 2.252 178.883 176.600 0.053 0.000 0.988 329 E CA 1.074 57.507 56.400 0.055 0.000 0.811 329 E CB -0.042 29.680 29.700 0.038 0.000 0.746 329 E HN 0.515 nan 8.360 nan 0.000 0.466 330 I N 0.053 120.659 120.570 0.060 0.000 2.252 330 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 330 I C 1.946 178.105 176.117 0.070 0.000 1.102 330 I CA 1.050 62.370 61.300 0.034 0.000 1.385 330 I CB -0.239 37.778 38.000 0.028 0.000 1.064 330 I HN 0.101 nan 8.210 nan 0.000 0.414 331 Y N 1.408 121.751 120.300 0.072 0.000 2.224 331 Y HA -0.271 4.279 4.550 -0.001 0.000 0.289 331 Y C 2.736 178.672 175.900 0.060 0.000 1.146 331 Y CA 1.554 59.698 58.100 0.074 0.000 1.182 331 Y CB -0.402 38.066 38.460 0.013 0.000 0.983 331 Y HN 0.227 nan 8.280 nan 0.000 0.524 332 Q N -0.148 119.757 119.800 0.175 0.000 2.119 332 Q HA -0.213 4.127 4.340 -0.001 0.000 0.201 332 Q C 2.246 178.269 176.000 0.038 0.000 0.972 332 Q CA 1.488 57.346 55.803 0.091 0.000 0.847 332 Q CB -0.185 28.587 28.738 0.057 0.000 0.903 332 Q HN 0.399 nan 8.270 nan 0.000 0.433 333 K N 0.348 120.739 120.400 -0.014 0.000 2.057 333 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 333 K C 1.461 177.955 176.600 -0.175 0.000 1.049 333 K CA 1.195 57.406 56.287 -0.128 0.000 0.931 333 K CB 0.035 32.398 32.500 -0.228 0.000 0.714 333 K HN 0.316 nan 8.250 nan 0.000 0.440 334 H N -1.018 118.045 119.070 -0.011 0.000 2.547 334 H HA 0.125 4.681 4.556 -0.001 0.000 0.266 334 H C 0.985 176.324 175.328 0.018 0.000 0.988 334 H CA 0.839 56.878 56.048 -0.015 0.000 1.147 334 H CB 0.707 30.433 29.762 -0.060 0.000 1.365 334 H HN 0.356 nan 8.280 nan 0.000 0.589 335 A N 0.170 123.057 122.820 0.112 0.000 2.259 335 A HA 0.472 4.791 4.320 -0.001 0.000 0.213 335 A C 1.622 179.235 177.584 0.049 0.000 1.209 335 A CA 0.393 52.485 52.037 0.091 0.000 0.910 335 A CB 0.196 19.257 19.000 0.101 0.000 0.946 335 A HN 0.280 nan 8.150 nan 0.000 0.497 336 A N 0.444 123.280 122.820 0.026 0.000 2.275 336 A HA 0.464 4.783 4.320 -0.001 0.000 0.276 336 A C 0.687 178.277 177.584 0.010 0.000 1.232 336 A CA 0.699 52.742 52.037 0.009 0.000 0.814 336 A CB -0.161 18.833 19.000 -0.010 0.000 1.145 336 A HN 0.563 nan 8.150 nan 0.000 0.508 337 K N 0.000 120.402 120.400 0.004 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 337 K CA 0.000 56.290 56.287 0.005 0.000 0.838 337 K CB 0.000 32.502 32.500 0.004 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543