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 3kc0_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXKKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.314 176.300 0.024 0.000 2.045 9 D CA 0.000 54.011 54.000 0.019 0.000 0.868 9 D CB 0.000 40.814 40.800 0.023 0.000 0.688 10 V N 1.849 121.778 119.914 0.024 0.000 2.928 10 V HA 0.231 4.351 4.120 -0.001 0.000 0.307 10 V C -0.222 175.905 176.094 0.054 0.000 1.105 10 V CA 0.638 62.957 62.300 0.031 0.000 1.223 10 V CB 0.937 32.779 31.823 0.030 0.000 0.930 10 V HN 0.736 nan 8.190 nan 0.000 0.499 11 N N 2.307 121.049 118.700 0.070 0.000 2.287 11 N HA 0.557 5.297 4.740 -0.001 0.000 0.289 11 N C -0.779 174.839 175.510 0.179 0.000 1.066 11 N CA 0.059 53.183 53.050 0.124 0.000 0.841 11 N CB 2.434 41.001 38.487 0.132 0.000 1.599 11 N HN 0.933 nan 8.380 nan 0.000 0.476 12 T N -0.198 114.488 114.554 0.219 0.000 2.950 12 T HA 0.346 4.696 4.350 -0.001 0.000 0.288 12 T C 1.225 176.103 174.700 0.295 0.000 1.035 12 T CA -0.712 61.542 62.100 0.257 0.000 1.028 12 T CB 1.213 70.177 68.868 0.159 0.000 1.109 12 T HN 0.277 nan 8.240 nan 0.000 0.514 13 L N 1.331 122.640 121.223 0.144 0.000 2.042 13 L HA 0.009 4.348 4.340 -0.001 0.000 0.210 13 L C 2.528 179.374 176.870 -0.040 0.000 1.076 13 L CA 2.255 56.914 54.840 -0.302 0.000 0.749 13 L CB -1.447 40.246 42.059 -0.611 0.000 0.893 13 L HN 0.963 nan 8.230 nan 0.000 0.432 14 T N -0.347 114.222 114.554 0.026 0.000 2.684 14 T HA -0.253 4.096 4.350 -0.001 0.000 0.267 14 T C 1.975 176.710 174.700 0.059 0.000 1.036 14 T CA 1.817 63.935 62.100 0.029 0.000 1.148 14 T CB -0.329 68.559 68.868 0.034 0.000 0.863 14 T HN 0.391 nan 8.240 nan 0.000 0.436 15 R N -0.126 120.435 120.500 0.101 0.000 2.081 15 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 15 R C 2.266 178.644 176.300 0.131 0.000 1.131 15 R CA 1.391 57.552 56.100 0.103 0.000 0.960 15 R CB -0.516 29.855 30.300 0.118 0.000 0.856 15 R HN 0.404 nan 8.270 nan 0.000 0.436 16 F N 0.797 120.782 119.950 0.060 0.000 2.046 16 F HA -0.204 4.322 4.527 -0.001 0.000 0.297 16 F C 1.993 177.807 175.800 0.025 0.000 1.123 16 F CA 1.743 59.791 58.000 0.080 0.000 1.199 16 F CB -0.514 38.605 39.000 0.198 0.000 0.972 16 F HN -0.181 nan 8.300 nan 0.000 0.474 17 V N 0.514 120.487 119.914 0.097 0.000 2.407 17 V HA -0.334 3.785 4.120 -0.001 0.000 0.248 17 V C 2.336 178.366 176.094 -0.106 0.000 1.055 17 V CA 2.056 64.325 62.300 -0.052 0.000 1.049 17 V CB -0.661 31.155 31.823 -0.012 0.000 0.662 17 V HN 0.519 nan 8.190 nan 0.000 0.455 18 M N 0.306 119.870 119.600 -0.060 0.000 2.117 18 M HA -0.167 4.313 4.480 -0.001 0.000 0.262 18 M C 2.031 178.282 176.300 -0.082 0.000 1.065 18 M CA 2.086 57.353 55.300 -0.055 0.000 1.114 18 M CB -0.560 32.026 32.600 -0.024 0.000 1.361 18 M HN 0.405 nan 8.290 nan 0.000 0.408 19 E N -0.621 119.512 120.200 -0.111 0.000 2.047 19 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 19 E C 1.831 178.327 176.600 -0.173 0.000 0.987 19 E CA 1.233 57.559 56.400 -0.124 0.000 0.799 19 E CB -0.037 29.594 29.700 -0.114 0.000 0.752 19 E HN 0.438 nan 8.360 nan 0.000 0.449 20 E N -0.175 119.845 120.200 -0.300 0.000 2.153 20 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 20 E C 1.967 178.478 176.600 -0.148 0.000 0.988 20 E CA 1.102 57.334 56.400 -0.280 0.000 0.811 20 E CB -0.428 29.006 29.700 -0.443 0.000 0.746 20 E HN 0.439 nan 8.360 nan 0.000 0.466 21 G N 0.892 109.618 108.800 -0.123 0.000 2.403 21 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.216 21 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.216 21 G C 1.691 176.565 174.900 -0.044 0.000 1.154 21 G CA 0.591 45.653 45.100 -0.064 0.000 0.784 21 G HN 0.193 nan 8.290 nan 0.000 0.538 22 R N 0.608 121.076 120.500 -0.052 0.000 2.081 22 R HA -0.038 4.302 4.340 -0.001 0.000 0.235 22 R C 2.461 178.742 176.300 -0.032 0.000 1.131 22 R CA 1.518 57.596 56.100 -0.036 0.000 0.960 22 R CB -0.225 30.052 30.300 -0.038 0.000 0.856 22 R HN 0.265 nan 8.270 nan 0.000 0.436 23 K N -0.146 120.227 120.400 -0.045 0.000 2.097 23 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 23 K C 2.009 178.597 176.600 -0.020 0.000 1.049 23 K CA 1.346 57.612 56.287 -0.035 0.000 0.933 23 K CB -0.126 32.346 32.500 -0.048 0.000 0.717 23 K HN 0.211 nan 8.250 nan 0.000 0.442 24 A N 1.233 124.042 122.820 -0.019 0.000 2.070 24 A HA -0.131 4.189 4.320 -0.001 0.000 0.220 24 A C 0.390 177.978 177.584 0.007 0.000 1.159 24 A CA 0.793 52.830 52.037 -0.000 0.000 0.656 24 A CB -0.399 18.607 19.000 0.009 0.000 0.800 24 A HN 0.375 nan 8.150 nan 0.000 0.453 25 R N -1.496 119.004 120.500 0.001 0.000 3.264 25 R HA -0.171 4.168 4.340 -0.001 0.000 0.251 25 R C 0.599 176.906 176.300 0.012 0.000 0.971 25 R CA 0.162 56.264 56.100 0.004 0.000 0.658 25 R CB -2.335 27.967 30.300 0.003 0.000 1.095 25 R HN 0.684 nan 8.270 nan 0.000 0.443 26 G N -0.611 108.200 108.800 0.018 0.000 3.122 26 G HA2 0.342 4.302 3.960 -0.001 0.000 0.180 26 G HA3 0.342 4.302 3.960 -0.001 0.000 0.180 26 G C 1.028 175.944 174.900 0.026 0.000 1.279 26 G CA 0.049 45.166 45.100 0.028 0.000 0.987 26 G HN 0.191 nan 8.290 nan 0.000 0.589 27 T N -3.378 111.197 114.554 0.036 0.000 3.023 27 T HA 0.296 4.646 4.350 -0.001 0.000 0.266 27 T C 1.868 176.591 174.700 0.038 0.000 1.093 27 T CA 1.391 63.509 62.100 0.031 0.000 1.129 27 T CB -0.098 68.788 68.868 0.031 0.000 0.899 27 T HN 2.215 nan 8.240 nan 0.000 0.491 28 G N 0.811 109.642 108.800 0.053 0.000 2.175 28 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.244 28 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.244 28 G C 0.615 175.555 174.900 0.067 0.000 0.982 28 G CA 0.443 45.568 45.100 0.041 0.000 0.641 28 G HN 0.539 nan 8.290 nan 0.000 0.527 29 E N -0.661 119.616 120.200 0.127 0.000 2.038 29 E HA -0.088 4.262 4.350 -0.001 0.000 0.195 29 E C 2.494 179.203 176.600 0.182 0.000 1.000 29 E CA 1.411 57.928 56.400 0.196 0.000 0.803 29 E CB -0.131 29.736 29.700 0.279 0.000 0.750 29 E HN 0.414 nan 8.360 nan 0.000 0.448 30 L N 1.029 122.363 121.223 0.185 0.000 2.079 30 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 30 L C 2.186 178.984 176.870 -0.121 0.000 1.081 30 L CA 1.916 56.647 54.840 -0.180 0.000 0.752 30 L CB -0.816 41.086 42.059 -0.261 0.000 0.896 30 L HN 0.090 nan 8.230 nan 0.000 0.433 31 T N -0.892 113.634 114.554 -0.047 0.000 2.708 31 T HA -0.187 4.162 4.350 -0.001 0.000 0.266 31 T C 1.832 176.499 174.700 -0.055 0.000 1.037 31 T CA 1.444 63.511 62.100 -0.055 0.000 1.146 31 T CB -0.135 68.713 68.868 -0.033 0.000 0.865 31 T HN 0.390 nan 8.240 nan 0.000 0.435 32 Q N 0.482 120.268 119.800 -0.022 0.000 2.084 32 Q HA 0.020 4.360 4.340 -0.001 0.000 0.202 32 Q C 2.431 178.408 176.000 -0.039 0.000 0.978 32 Q CA 0.980 56.774 55.803 -0.015 0.000 0.844 32 Q CB -0.723 28.031 28.738 0.027 0.000 0.898 32 Q HN 0.479 nan 8.270 nan 0.000 0.426 33 L N 0.329 121.521 121.223 -0.052 0.000 1.989 33 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 33 L C 2.296 179.059 176.870 -0.179 0.000 1.071 33 L CA 1.171 55.949 54.840 -0.103 0.000 0.749 33 L CB -0.289 41.683 42.059 -0.144 0.000 0.890 33 L HN 0.189 nan 8.230 nan 0.000 0.431 34 L N -0.369 120.733 121.223 -0.202 0.000 2.083 34 L HA -0.247 4.093 4.340 -0.001 0.000 0.209 34 L C 2.199 178.944 176.870 -0.209 0.000 1.083 34 L CA 1.812 56.502 54.840 -0.249 0.000 0.752 34 L CB -0.789 41.142 42.059 -0.213 0.000 0.899 34 L HN 0.424 nan 8.230 nan 0.000 0.433 35 N N -0.689 117.929 118.700 -0.137 0.000 2.069 35 N HA -0.176 4.564 4.740 -0.001 0.000 0.191 35 N C 1.953 177.406 175.510 -0.095 0.000 1.031 35 N CA 1.447 54.440 53.050 -0.096 0.000 0.852 35 N CB -0.038 38.413 38.487 -0.059 0.000 1.018 35 N HN 0.188 nan 8.380 nan 0.000 0.423 36 S N 1.049 116.689 115.700 -0.100 0.000 2.359 36 S HA -0.117 4.353 4.470 -0.001 0.000 0.224 36 S C 1.895 176.410 174.600 -0.142 0.000 1.035 36 S CA 0.756 58.899 58.200 -0.095 0.000 1.018 36 S CB -0.349 62.803 63.200 -0.081 0.000 0.876 36 S HN 0.230 nan 8.310 nan 0.000 0.448 37 L N 1.538 122.626 121.223 -0.226 0.000 2.046 37 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 37 L C 2.518 179.245 176.870 -0.237 0.000 1.077 37 L CA 1.654 56.303 54.840 -0.317 0.000 0.747 37 L CB -1.117 40.620 42.059 -0.537 0.000 0.896 37 L HN 0.512 nan 8.230 nan 0.000 0.432 38 C N -0.917 118.260 119.300 -0.204 0.000 2.413 38 C HA -0.202 4.257 4.460 -0.001 0.000 0.276 38 C C 2.711 177.752 174.990 0.085 0.000 1.236 38 C CA 1.752 60.724 59.018 -0.076 0.000 1.735 38 C CB -1.164 26.531 27.740 -0.076 0.000 2.031 38 C HN 0.672 nan 8.230 nan 0.000 0.474 39 T N 0.954 115.519 114.554 0.018 0.000 2.746 39 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 39 T C 2.146 176.856 174.700 0.017 0.000 1.039 39 T CA 1.817 63.931 62.100 0.023 0.000 1.142 39 T CB -0.607 68.255 68.868 -0.009 0.000 0.866 39 T HN 0.745 nan 8.240 nan 0.000 0.444 40 A N 1.054 123.860 122.820 -0.022 0.000 1.883 40 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 40 A C 2.590 180.192 177.584 0.031 0.000 1.186 40 A CA 1.561 53.582 52.037 -0.027 0.000 0.624 40 A CB -1.113 17.831 19.000 -0.093 0.000 0.822 40 A HN 0.354 nan 8.150 nan 0.000 0.444 41 V N 0.296 120.255 119.914 0.075 0.000 2.332 41 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 41 V C 2.467 178.717 176.094 0.260 0.000 1.055 41 V CA 2.416 64.847 62.300 0.219 0.000 1.038 41 V CB -0.728 31.233 31.823 0.231 0.000 0.651 41 V HN 0.550 nan 8.190 nan 0.000 0.450 42 K N 0.163 120.683 120.400 0.200 0.000 2.057 42 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 42 K C 2.350 178.970 176.600 0.033 0.000 1.049 42 K CA 1.492 57.829 56.287 0.084 0.000 0.931 42 K CB -0.450 32.041 32.500 -0.015 0.000 0.714 42 K HN 0.483 nan 8.250 nan 0.000 0.440 43 A N 1.681 124.512 122.820 0.019 0.000 1.883 43 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 43 A C 2.151 179.711 177.584 -0.039 0.000 1.186 43 A CA 1.399 53.428 52.037 -0.013 0.000 0.624 43 A CB -0.642 18.350 19.000 -0.014 0.000 0.822 43 A HN 0.181 nan 8.150 nan 0.000 0.444 44 I N -0.802 119.742 120.570 -0.043 0.000 2.179 44 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 44 I C 2.855 178.790 176.117 -0.303 0.000 1.088 44 I CA 1.538 62.745 61.300 -0.156 0.000 1.357 44 I CB -0.321 37.596 38.000 -0.138 0.000 1.051 44 I HN 0.416 nan 8.210 nan 0.000 0.409 45 S N -0.101 115.479 115.700 -0.201 0.000 2.359 45 S HA -0.265 4.205 4.470 -0.001 0.000 0.224 45 S C 2.295 176.836 174.600 -0.099 0.000 1.035 45 S CA 2.171 60.285 58.200 -0.144 0.000 1.018 45 S CB -0.350 62.956 63.200 0.178 0.000 0.876 45 S HN 0.464 nan 8.310 nan 0.000 0.448 46 S N 0.568 116.232 115.700 -0.060 0.000 2.359 46 S HA -0.090 4.380 4.470 -0.001 0.000 0.224 46 S C 2.087 176.654 174.600 -0.055 0.000 1.035 46 S CA 1.596 59.769 58.200 -0.045 0.000 1.018 46 S CB -0.816 62.364 63.200 -0.034 0.000 0.876 46 S HN 0.697 nan 8.310 nan 0.000 0.448 47 A N 0.686 123.460 122.820 -0.077 0.000 1.877 47 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 47 A C 2.352 179.886 177.584 -0.083 0.000 1.186 47 A CA 1.809 53.804 52.037 -0.069 0.000 0.620 47 A CB -1.112 17.843 19.000 -0.074 0.000 0.822 47 A HN 0.448 nan 8.150 nan 0.000 0.443 48 V N -0.142 119.680 119.914 -0.153 0.000 2.392 48 V HA -0.226 3.893 4.120 -0.001 0.000 0.249 48 V C 2.353 178.406 176.094 -0.068 0.000 1.059 48 V CA 2.220 64.431 62.300 -0.148 0.000 1.051 48 V CB -0.783 30.859 31.823 -0.301 0.000 0.658 48 V HN 0.468 nan 8.190 nan 0.000 0.455 49 R N 0.167 120.635 120.500 -0.053 0.000 2.328 49 R HA 0.095 4.435 4.340 -0.001 0.000 0.206 49 R C 0.680 176.972 176.300 -0.013 0.000 0.990 49 R CA 0.016 56.105 56.100 -0.017 0.000 1.085 49 R CB -0.352 29.945 30.300 -0.006 0.000 0.998 49 R HN 0.262 nan 8.270 nan 0.000 0.484 50 K N -1.685 118.707 120.400 -0.014 0.000 3.129 50 K HA -0.190 4.129 4.320 -0.001 0.000 0.273 50 K C -0.442 176.165 176.600 0.012 0.000 1.123 50 K CA 0.961 57.250 56.287 0.003 0.000 0.800 50 K CB -2.545 29.957 32.500 0.003 0.000 1.238 50 K HN 0.369 nan 8.250 nan 0.000 0.492 51 A N 0.196 123.019 122.820 0.006 0.000 2.546 51 A HA 0.427 4.747 4.320 -0.001 0.000 0.243 51 A C 1.633 179.243 177.584 0.043 0.000 1.063 51 A CA 1.311 53.358 52.037 0.017 0.000 0.757 51 A CB -0.042 18.961 19.000 0.006 0.000 0.991 51 A HN 1.227 nan 8.150 nan 0.000 0.503 52 G N 1.870 110.711 108.800 0.068 0.000 2.179 52 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.260 52 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.260 52 G C 0.916 175.902 174.900 0.143 0.000 0.977 52 G CA 0.498 45.679 45.100 0.136 0.000 0.641 52 G HN 1.294 nan 8.290 nan 0.000 0.533 53 I N 0.593 121.224 120.570 0.101 0.000 2.502 53 I HA -0.046 4.124 4.170 -0.001 0.000 0.258 53 I C 2.753 178.984 176.117 0.190 0.000 1.172 53 I CA 2.043 63.432 61.300 0.147 0.000 1.430 53 I CB -0.192 37.869 38.000 0.102 0.000 1.086 53 I HN 0.406 nan 8.210 nan 0.000 0.440 54 A N -0.001 122.864 122.820 0.076 0.000 1.933 54 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 54 A C 2.101 179.689 177.584 0.006 0.000 1.175 54 A CA 1.630 53.672 52.037 0.008 0.000 0.628 54 A CB -0.920 18.009 19.000 -0.118 0.000 0.814 54 A HN 0.579 nan 8.150 nan 0.000 0.444 55 H N -0.485 118.633 119.070 0.079 0.000 2.428 55 H HA 0.037 4.593 4.556 -0.000 0.000 0.296 55 H C 1.945 177.300 175.328 0.045 0.000 1.062 55 H CA 1.387 57.466 56.048 0.051 0.000 1.350 55 H CB -0.131 29.648 29.762 0.028 0.000 1.403 55 H HN 0.427 nan 8.280 nan 0.000 0.533 56 L N -0.207 121.121 121.223 0.176 0.000 2.201 56 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 56 L C 1.101 177.901 176.870 -0.116 0.000 1.105 56 L CA 0.905 55.767 54.840 0.037 0.000 0.775 56 L CB -0.238 41.849 42.059 0.046 0.000 0.913 56 L HN 0.202 nan 8.230 nan 0.000 0.440 57 Y N -0.205 120.103 120.300 0.013 0.000 2.583 57 Y HA 0.283 4.833 4.550 0.000 0.000 0.294 57 Y C 1.511 177.406 175.900 -0.009 0.000 1.170 57 Y CA 0.108 58.206 58.100 -0.002 0.000 1.265 57 Y CB 0.140 38.593 38.460 -0.012 0.000 1.119 57 Y HN 0.190 nan 8.280 nan 0.000 0.522 58 G N 0.619 109.457 108.800 0.064 0.000 2.147 58 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.244 58 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.244 58 G C 1.209 176.125 174.900 0.026 0.000 1.005 58 G CA 0.551 45.677 45.100 0.042 0.000 0.713 58 G HN 0.578 nan 8.290 nan 0.000 0.515 59 I N -0.249 120.312 120.570 -0.015 0.000 2.335 59 I HA 0.003 4.172 4.170 -0.001 0.000 0.251 59 I C 2.350 178.444 176.117 -0.039 0.000 1.129 59 I CA 2.115 63.371 61.300 -0.072 0.000 1.402 59 I CB 0.011 37.883 38.000 -0.213 0.000 1.069 59 I HN 0.439 nan 8.210 nan 0.000 0.424 60 A N 0.426 123.256 122.820 0.017 0.000 2.460 60 A HA 0.536 4.856 4.320 -0.001 0.000 0.258 60 A C 0.759 178.379 177.584 0.059 0.000 1.300 60 A CA 0.394 52.474 52.037 0.072 0.000 0.913 60 A CB -0.588 18.525 19.000 0.188 0.000 1.031 60 A HN 0.621 nan 8.150 nan 0.000 0.512 72 K N 2.855 123.255 120.400 -0.000 0.000 2.572 72 K HA 0.161 4.481 4.320 -0.001 0.000 0.263 72 K C -0.375 176.225 176.600 0.001 0.000 0.932 72 K CA -0.884 55.404 56.287 0.002 0.000 0.838 72 K CB 1.804 34.306 32.500 0.003 0.000 1.366 72 K HN 0.326 nan 8.250 nan 0.000 0.425 73 L N 2.698 123.921 121.223 -0.000 0.000 2.042 73 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 73 L C 1.388 178.255 176.870 -0.005 0.000 1.076 73 L CA 2.115 56.949 54.840 -0.010 0.000 0.749 73 L CB -0.424 41.626 42.059 -0.015 0.000 0.893 73 L HN 0.789 nan 8.230 nan 0.000 0.432 74 D N -1.095 119.308 120.400 0.005 0.000 2.104 74 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 74 D C 2.336 178.646 176.300 0.018 0.000 0.994 74 D CA 1.590 55.598 54.000 0.014 0.000 0.830 74 D CB -0.227 40.579 40.800 0.011 0.000 0.959 74 D HN 0.217 nan 8.370 nan 0.000 0.452 75 V N 0.945 120.866 119.914 0.011 0.000 2.358 75 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 75 V C 2.448 178.553 176.094 0.018 0.000 1.047 75 V CA 1.040 63.349 62.300 0.015 0.000 1.035 75 V CB -0.415 31.413 31.823 0.009 0.000 0.658 75 V HN 0.148 nan 8.190 nan 0.000 0.452 76 L N 0.200 121.428 121.223 0.008 0.000 2.046 76 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 76 L C 2.495 179.370 176.870 0.008 0.000 1.077 76 L CA 2.244 57.086 54.840 0.003 0.000 0.747 76 L CB -0.812 41.242 42.059 -0.008 0.000 0.896 76 L HN 0.280 nan 8.230 nan 0.000 0.432 77 S N -0.106 115.600 115.700 0.011 0.000 2.368 77 S HA -0.207 4.263 4.470 -0.001 0.000 0.225 77 S C 1.826 176.465 174.600 0.065 0.000 1.030 77 S CA 1.517 59.732 58.200 0.024 0.000 0.999 77 S CB -0.656 62.562 63.200 0.030 0.000 0.844 77 S HN 0.632 nan 8.310 nan 0.000 0.459 78 N N 1.479 120.231 118.700 0.087 0.000 2.188 78 N HA -0.112 4.628 4.740 -0.001 0.000 0.184 78 N C 1.145 176.722 175.510 0.111 0.000 1.018 78 N CA 1.392 54.530 53.050 0.148 0.000 0.858 78 N CB -0.247 38.303 38.487 0.105 0.000 0.989 78 N HN 0.195 nan 8.380 nan 0.000 0.426 79 D N 0.025 120.460 120.400 0.059 0.000 2.144 79 D HA -0.101 4.539 4.640 -0.001 0.000 0.199 79 D C 2.006 178.316 176.300 0.018 0.000 0.984 79 D CA 0.618 54.641 54.000 0.038 0.000 0.834 79 D CB -0.217 40.596 40.800 0.021 0.000 0.955 79 D HN 0.326 nan 8.370 nan 0.000 0.465 80 L N 0.374 121.600 121.223 0.005 0.000 1.994 80 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 80 L C 2.606 179.443 176.870 -0.055 0.000 1.071 80 L CA 0.761 55.589 54.840 -0.020 0.000 0.745 80 L CB -0.413 41.634 42.059 -0.020 0.000 0.892 80 L HN -0.066 nan 8.230 nan 0.000 0.431 81 V N -0.832 119.032 119.914 -0.084 0.000 2.295 81 V HA -0.310 3.810 4.120 -0.001 0.000 0.246 81 V C 2.601 178.570 176.094 -0.209 0.000 1.049 81 V CA 1.492 63.645 62.300 -0.244 0.000 1.024 81 V CB -0.465 31.064 31.823 -0.488 0.000 0.648 81 V HN 0.355 nan 8.190 nan 0.000 0.447 82 M N 0.119 119.693 119.600 -0.043 0.000 2.065 82 M HA -0.180 4.300 4.480 -0.001 0.000 0.259 82 M C 2.166 178.463 176.300 -0.005 0.000 1.069 82 M CA 1.803 57.128 55.300 0.041 0.000 1.110 82 M CB -1.547 31.116 32.600 0.106 0.000 1.328 82 M HN 0.429 nan 8.290 nan 0.000 0.405 83 N N -0.333 118.361 118.700 -0.010 0.000 2.142 83 N HA -0.096 4.644 4.740 -0.001 0.000 0.186 83 N C 1.631 177.126 175.510 -0.024 0.000 1.023 83 N CA 1.186 54.228 53.050 -0.013 0.000 0.852 83 N CB -0.075 38.409 38.487 -0.005 0.000 0.998 83 N HN 0.267 nan 8.380 nan 0.000 0.424 84 M N 0.917 120.489 119.600 -0.047 0.000 2.175 84 M HA -0.024 4.456 4.480 -0.001 0.000 0.264 84 M C 2.216 178.482 176.300 -0.057 0.000 1.063 84 M CA 0.862 56.132 55.300 -0.051 0.000 1.119 84 M CB -1.075 31.479 32.600 -0.077 0.000 1.377 84 M HN 0.107 nan 8.290 nan 0.000 0.415 85 L N -0.493 120.675 121.223 -0.091 0.000 2.027 85 L HA -0.225 4.115 4.340 -0.001 0.000 0.206 85 L C 2.492 179.343 176.870 -0.032 0.000 1.074 85 L CA 1.187 55.978 54.840 -0.081 0.000 0.745 85 L CB -0.587 41.400 42.059 -0.120 0.000 0.898 85 L HN 0.287 nan 8.230 nan 0.000 0.433 86 K N 0.199 120.578 120.400 -0.034 0.000 2.032 86 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 86 K C 2.123 178.672 176.600 -0.085 0.000 1.048 86 K CA 1.901 58.150 56.287 -0.062 0.000 0.927 86 K CB -0.315 32.151 32.500 -0.056 0.000 0.712 86 K HN 0.348 nan 8.250 nan 0.000 0.441 87 S N 0.618 116.314 115.700 -0.006 0.000 2.595 87 S HA -0.079 4.391 4.470 -0.001 0.000 0.235 87 S C 1.814 176.582 174.600 0.280 0.000 0.974 87 S CA 1.136 59.405 58.200 0.115 0.000 0.942 87 S CB -0.257 63.004 63.200 0.102 0.000 0.766 87 S HN 0.301 nan 8.310 nan 0.000 0.536 88 S N 0.423 116.229 115.700 0.177 0.000 2.470 88 S HA 0.134 4.604 4.470 -0.001 0.000 0.225 88 S C 0.699 175.524 174.600 0.374 0.000 1.006 88 S CA 0.106 58.427 58.200 0.201 0.000 0.934 88 S CB -1.054 62.191 63.200 0.076 0.000 0.778 88 S HN 0.500 nan 8.310 nan 0.000 0.517 89 F N -0.109 119.848 119.950 0.011 0.000 2.953 89 F HA -0.249 4.277 4.527 -0.001 0.000 0.292 89 F C 1.271 177.094 175.800 0.039 0.000 0.747 89 F CA 0.249 58.261 58.000 0.020 0.000 1.222 89 F CB -1.690 37.317 39.000 0.012 0.000 1.457 89 F HN 0.428 nan 8.300 nan 0.000 0.383 90 A N -1.041 121.891 122.820 0.188 0.000 2.431 90 A HA 0.506 4.826 4.320 -0.001 0.000 0.239 90 A C 0.991 178.702 177.584 0.210 0.000 1.230 90 A CA 0.816 52.980 52.037 0.210 0.000 0.928 90 A CB 0.117 19.257 19.000 0.233 0.000 1.006 90 A HN 0.415 nan 8.150 nan 0.000 0.520 91 T N -4.440 110.183 114.554 0.115 0.000 2.930 91 T HA 0.470 4.820 4.350 -0.001 0.000 0.290 91 T C 0.521 175.248 174.700 0.045 0.000 1.052 91 T CA -0.017 62.145 62.100 0.105 0.000 1.017 91 T CB 1.468 70.387 68.868 0.086 0.000 1.137 91 T HN 0.710 nan 8.240 nan 0.000 0.511 92 C N -0.176 119.156 119.300 0.054 0.000 3.913 92 C HA 0.643 5.103 4.460 -0.001 0.000 0.535 92 C C -0.237 174.776 174.990 0.037 0.000 1.470 92 C CA -0.316 58.717 59.018 0.024 0.000 2.358 92 C CB -0.460 27.288 27.740 0.013 0.000 3.527 92 C HN 0.672 nan 8.230 nan 0.000 0.611 93 V N 2.633 122.590 119.914 0.070 0.000 2.569 93 V HA 0.530 4.649 4.120 -0.001 0.000 0.301 93 V C -0.932 175.235 176.094 0.122 0.000 1.044 93 V CA -0.140 62.207 62.300 0.079 0.000 0.874 93 V CB 1.689 33.553 31.823 0.069 0.000 1.002 93 V HN 0.399 nan 8.190 nan 0.000 0.424 94 L N 5.231 126.529 121.223 0.125 0.000 2.333 94 L HA 0.706 5.045 4.340 -0.001 0.000 0.280 94 L C -0.753 176.181 176.870 0.106 0.000 1.004 94 L CA -0.831 54.124 54.840 0.192 0.000 0.820 94 L CB 2.098 44.310 42.059 0.254 0.000 1.247 94 L HN 0.346 nan 8.230 nan 0.000 0.416 95 V N 2.076 122.024 119.914 0.056 0.000 2.384 95 V HA 0.470 4.589 4.120 -0.001 0.000 0.287 95 V C -0.083 175.752 176.094 -0.432 0.000 1.020 95 V CA -0.287 61.969 62.300 -0.074 0.000 0.850 95 V CB 1.728 33.576 31.823 0.042 0.000 0.987 95 V HN 0.803 nan 8.190 nan 0.000 0.436 96 S N 2.831 118.227 115.700 -0.506 0.000 2.521 96 S HA 0.346 4.816 4.470 -0.001 0.000 0.295 96 S C 0.797 175.028 174.600 -0.615 0.000 1.098 96 S CA -0.507 57.158 58.200 -0.892 0.000 0.999 96 S CB 1.915 64.660 63.200 -0.759 0.000 1.034 96 S HN 0.817 nan 8.310 nan 0.000 0.483 97 E N 2.255 121.899 120.200 -0.927 0.000 2.171 97 E HA -0.176 4.174 4.350 -0.001 0.000 0.197 97 E C 0.903 177.297 176.600 -0.343 0.000 0.997 97 E CA 1.417 57.361 56.400 -0.760 0.000 0.810 97 E CB 0.092 29.398 29.700 -0.657 0.000 0.738 97 E HN 0.704 nan 8.360 nan 0.000 0.467 98 E N 0.774 120.817 120.200 -0.263 0.000 2.208 98 E HA -0.039 4.311 4.350 -0.001 0.000 0.193 98 E C -0.059 176.480 176.600 -0.103 0.000 0.988 98 E CA 0.466 56.783 56.400 -0.138 0.000 0.828 98 E CB 0.028 29.684 29.700 -0.073 0.000 0.763 98 E HN 0.289 nan 8.360 nan 0.000 0.478 99 D N 0.446 120.790 120.400 -0.094 0.000 2.193 99 D HA 0.058 4.698 4.640 -0.001 0.000 0.244 99 D C 0.921 177.254 176.300 0.056 0.000 1.064 99 D CA -0.215 53.776 54.000 -0.014 0.000 0.845 99 D CB 2.116 42.922 40.800 0.009 0.000 1.148 99 D HN -0.105 nan 8.370 nan 0.000 0.464 100 K N 1.595 122.005 120.400 0.017 0.000 2.026 100 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 100 K C -0.013 176.543 176.600 -0.073 0.000 1.048 100 K CA 1.183 57.449 56.287 -0.035 0.000 0.929 100 K CB 0.152 32.530 32.500 -0.204 0.000 0.713 100 K HN 0.459 nan 8.250 nan 0.000 0.439 101 H N -1.021 118.120 119.070 0.120 0.000 2.573 101 H HA 0.454 5.010 4.556 -0.000 0.000 0.351 101 H C -0.762 174.576 175.328 0.018 0.000 1.163 101 H CA -0.529 55.550 56.048 0.051 0.000 1.205 101 H CB 1.782 31.561 29.762 0.030 0.000 1.605 101 H HN 0.272 nan 8.280 nan 0.000 0.525 102 A N 2.287 125.174 122.820 0.112 0.000 2.483 102 A HA 0.216 4.535 4.320 -0.001 0.000 0.238 102 A C -0.285 177.344 177.584 0.076 0.000 1.070 102 A CA -0.214 51.856 52.037 0.056 0.000 0.770 102 A CB -0.123 18.897 19.000 0.032 0.000 1.008 102 A HN 0.475 nan 8.150 nan 0.000 0.497 103 I N 3.298 123.907 120.570 0.065 0.000 2.331 103 I HA 0.210 4.380 4.170 -0.001 0.000 0.292 103 I C -0.058 176.088 176.117 0.048 0.000 0.998 103 I CA -0.724 60.613 61.300 0.061 0.000 1.267 103 I CB 0.787 38.830 38.000 0.072 0.000 1.386 103 I HN 0.318 nan 8.210 nan 0.000 0.476 104 I N 6.954 127.541 120.570 0.028 0.000 2.304 104 I HA 0.222 4.392 4.170 -0.001 0.000 0.291 104 I C 0.405 176.523 176.117 0.001 0.000 1.018 104 I CA -0.729 60.580 61.300 0.015 0.000 1.260 104 I CB 1.005 39.007 38.000 0.003 0.000 1.390 104 I HN 0.101 nan 8.210 nan 0.000 0.475 105 V N 6.520 126.431 119.914 -0.004 0.000 2.673 105 V HA -0.028 4.092 4.120 -0.001 0.000 0.303 105 V C 1.065 177.127 176.094 -0.053 0.000 1.046 105 V CA -0.446 61.833 62.300 -0.035 0.000 1.126 105 V CB -0.100 31.693 31.823 -0.050 0.000 0.934 105 V HN 0.631 nan 8.190 nan 0.000 0.487 106 E N 6.062 126.221 120.200 -0.069 0.000 2.467 106 E HA -0.030 4.320 4.350 -0.001 0.000 0.264 106 E C -1.519 175.031 176.600 -0.083 0.000 1.020 106 E CA -1.251 55.108 56.400 -0.067 0.000 0.945 106 E CB 0.123 29.779 29.700 -0.073 0.000 0.942 106 E HN 0.428 nan 8.360 nan 0.000 0.449 107 P HA -0.179 nan 4.420 nan 0.000 0.216 107 P C 0.555 177.820 177.300 -0.057 0.000 1.153 107 P CA 1.426 64.499 63.100 -0.046 0.000 0.858 107 P CB 0.200 31.885 31.700 -0.025 0.000 0.789 108 E N -0.767 119.395 120.200 -0.064 0.000 2.512 108 E HA -0.057 4.292 4.350 -0.001 0.000 0.195 108 E C 0.760 177.252 176.600 -0.181 0.000 1.083 108 E CA 0.527 56.900 56.400 -0.045 0.000 0.873 108 E CB -0.195 29.507 29.700 0.002 0.000 0.897 108 E HN 0.398 nan 8.360 nan 0.000 0.514 109 K N 0.362 120.546 120.400 -0.360 0.000 2.533 109 K HA 0.188 4.508 4.320 -0.001 0.000 0.202 109 K C -0.023 176.304 176.600 -0.454 0.000 1.096 109 K CA -0.256 55.514 56.287 -0.862 0.000 1.056 109 K CB 1.062 33.052 32.500 -0.851 0.000 0.890 109 K HN -0.114 nan 8.250 nan 0.000 0.552 110 R N 1.242 121.628 120.500 -0.189 0.000 2.543 110 R HA 0.244 4.583 4.340 -0.001 0.000 0.277 110 R C 0.453 176.748 176.300 -0.008 0.000 1.074 110 R CA 0.049 56.102 56.100 -0.079 0.000 1.076 110 R CB 1.052 31.325 30.300 -0.045 0.000 0.993 110 R HN 0.132 nan 8.270 nan 0.000 0.459 111 G N 0.469 109.276 108.800 0.012 0.000 3.042 111 G HA2 0.262 4.222 3.960 -0.001 0.000 0.278 111 G HA3 0.262 4.222 3.960 -0.001 0.000 0.278 111 G C 0.071 174.956 174.900 -0.025 0.000 1.371 111 G CA -0.712 44.410 45.100 0.036 0.000 1.009 111 G HN 0.581 nan 8.290 nan 0.000 0.523 112 K N -1.404 118.917 120.400 -0.132 0.000 2.444 112 K HA 0.223 4.542 4.320 -0.001 0.000 0.193 112 K C -0.642 175.765 176.600 -0.322 0.000 1.024 112 K CA 0.166 56.300 56.287 -0.256 0.000 1.077 112 K CB 0.023 32.300 32.500 -0.371 0.000 0.833 112 K HN 0.321 nan 8.250 nan 0.000 0.517 113 Y N 0.712 121.038 120.300 0.044 0.000 2.419 113 Y HA 0.400 4.949 4.550 -0.001 0.000 0.328 113 Y C 0.035 175.979 175.900 0.074 0.000 1.162 113 Y CA -1.352 56.783 58.100 0.058 0.000 1.174 113 Y CB 1.683 40.169 38.460 0.042 0.000 1.228 113 Y HN -0.312 nan 8.280 nan 0.000 0.473 114 V N 3.238 123.332 119.914 0.301 0.000 2.555 114 V HA 0.594 4.714 4.120 -0.001 0.000 0.302 114 V C -0.784 175.472 176.094 0.271 0.000 1.038 114 V CA -0.874 61.574 62.300 0.247 0.000 0.887 114 V CB 1.750 33.714 31.823 0.234 0.000 0.991 114 V HN 0.510 nan 8.190 nan 0.000 0.434 115 V N 3.164 123.230 119.914 0.252 0.000 2.588 115 V HA 0.459 4.579 4.120 -0.001 0.000 0.304 115 V C -0.472 175.847 176.094 0.375 0.000 1.042 115 V CA -0.480 61.984 62.300 0.274 0.000 0.877 115 V CB 1.931 33.886 31.823 0.220 0.000 0.996 115 V HN 0.982 nan 8.190 nan 0.000 0.425 116 C N 5.864 125.383 119.300 0.365 0.000 2.351 116 C HA 0.946 5.406 4.460 -0.001 0.000 0.326 116 C C -0.397 174.853 174.990 0.433 0.000 1.272 116 C CA -0.808 58.412 59.018 0.337 0.000 1.650 116 C CB 0.048 27.993 27.740 0.342 0.000 2.257 116 C HN 0.870 nan 8.230 nan 0.000 0.505 117 F N 0.218 120.271 119.950 0.172 0.000 2.719 117 F HA 0.613 5.139 4.527 -0.001 0.000 0.309 117 F C -1.367 174.419 175.800 -0.023 0.000 1.138 117 F CA -1.012 57.073 58.000 0.143 0.000 0.943 117 F CB 0.970 40.059 39.000 0.148 0.000 1.304 117 F HN 0.330 nan 8.300 nan 0.000 0.445 118 D N 3.453 123.972 120.400 0.199 0.000 2.441 118 D HA 0.392 5.032 4.640 -0.001 0.000 0.231 118 D C -1.774 174.689 176.300 0.272 0.000 1.073 118 D CA -2.607 51.422 54.000 0.049 0.000 0.850 118 D CB 2.083 42.943 40.800 0.099 0.000 1.062 118 D HN 0.313 nan 8.370 nan 0.000 0.524 119 P HA -0.087 nan 4.420 nan 0.000 0.218 119 P C 0.321 177.757 177.300 0.228 0.000 1.148 119 P CA 0.429 63.725 63.100 0.328 0.000 0.822 119 P CB 0.810 32.693 31.700 0.304 0.000 0.784 120 L N 0.199 121.522 121.223 0.166 0.000 2.534 120 L HA 0.392 4.731 4.340 -0.001 0.000 0.259 120 L C -1.180 175.762 176.870 0.121 0.000 1.108 120 L CA -0.898 54.035 54.840 0.156 0.000 0.905 120 L CB 0.920 43.034 42.059 0.091 0.000 1.138 120 L HN -0.305 nan 8.230 nan 0.000 0.475 121 D N 2.797 123.278 120.400 0.135 0.000 2.389 121 D HA 0.507 5.147 4.640 -0.001 0.000 0.247 121 D C 1.286 177.630 176.300 0.075 0.000 1.128 121 D CA 1.381 55.435 54.000 0.089 0.000 0.884 121 D CB 1.057 41.900 40.800 0.070 0.000 1.194 121 D HN 0.830 nan 8.370 nan 0.000 0.441 122 G N 2.531 111.364 108.800 0.055 0.000 2.159 122 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.256 122 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.256 122 G C 1.215 176.144 174.900 0.049 0.000 0.977 122 G CA 0.760 45.887 45.100 0.044 0.000 0.652 122 G HN 0.663 nan 8.290 nan 0.000 0.531 123 S N 0.023 115.755 115.700 0.053 0.000 2.440 123 S HA -0.079 4.391 4.470 -0.001 0.000 0.238 123 S C 2.433 177.055 174.600 0.036 0.000 1.010 123 S CA 2.094 60.320 58.200 0.044 0.000 0.972 123 S CB -0.286 62.937 63.200 0.039 0.000 0.774 123 S HN 1.149 nan 8.310 nan 0.000 0.501 124 S N 1.229 116.952 115.700 0.039 0.000 2.442 124 S HA 0.051 4.520 4.470 -0.001 0.000 0.236 124 S C 1.139 175.762 174.600 0.038 0.000 1.007 124 S CA 0.905 59.129 58.200 0.039 0.000 0.965 124 S CB -0.417 62.812 63.200 0.048 0.000 0.773 124 S HN 0.670 nan 8.310 nan 0.000 0.504 125 N N 1.163 119.885 118.700 0.037 0.000 2.416 125 N HA 0.191 4.930 4.740 -0.001 0.000 0.267 125 N C 0.550 176.077 175.510 0.029 0.000 1.294 125 N CA -0.154 52.915 53.050 0.032 0.000 0.891 125 N CB 0.523 39.028 38.487 0.029 0.000 1.238 125 N HN 0.358 nan 8.380 nan 0.000 0.508 126 I N 0.647 121.235 120.570 0.030 0.000 3.291 126 I HA -0.094 4.076 4.170 -0.001 0.000 0.279 126 I C 0.628 176.760 176.117 0.025 0.000 1.294 126 I CA 0.992 62.309 61.300 0.028 0.000 1.428 126 I CB 0.089 38.104 38.000 0.025 0.000 1.070 126 I HN -0.007 nan 8.210 nan 0.000 0.478 127 D N 0.504 120.919 120.400 0.026 0.000 2.234 127 D HA -0.085 4.555 4.640 -0.001 0.000 0.205 127 D C 1.976 178.289 176.300 0.022 0.000 0.962 127 D CA 1.115 55.131 54.000 0.025 0.000 0.855 127 D CB 0.040 40.856 40.800 0.027 0.000 0.951 127 D HN 0.562 nan 8.370 nan 0.000 0.500 128 C N -0.324 118.988 119.300 0.021 0.000 2.673 128 C HA 0.441 4.901 4.460 -0.001 0.000 0.274 128 C C 1.421 176.421 174.990 0.016 0.000 1.276 128 C CA -0.565 58.463 59.018 0.017 0.000 1.701 128 C CB -1.495 26.255 27.740 0.017 0.000 1.836 128 C HN 0.332 nan 8.230 nan 0.000 0.596 129 L N -0.922 120.312 121.223 0.018 0.000 4.291 129 L HA -0.156 4.184 4.340 -0.001 0.000 0.413 129 L C 0.630 177.514 176.870 0.024 0.000 1.162 129 L CA 0.332 55.184 54.840 0.020 0.000 0.961 129 L CB -2.182 39.886 42.059 0.014 0.000 2.095 129 L HN 0.501 nan 8.230 nan 0.000 0.838 130 V N 0.343 120.270 119.914 0.022 0.000 3.051 130 V HA 0.256 4.375 4.120 -0.001 0.000 0.306 130 V C 1.339 177.453 176.094 0.033 0.000 1.083 130 V CA 0.507 62.818 62.300 0.019 0.000 1.104 130 V CB 1.802 33.629 31.823 0.006 0.000 1.027 130 V HN 0.325 nan 8.190 nan 0.000 0.483 131 S N 3.364 119.083 115.700 0.031 0.000 2.563 131 S HA 0.359 4.829 4.470 -0.001 0.000 0.284 131 S C -0.285 174.355 174.600 0.067 0.000 1.331 131 S CA 0.218 58.450 58.200 0.054 0.000 1.047 131 S CB 0.835 64.054 63.200 0.032 0.000 0.859 131 S HN 1.197 nan 8.310 nan 0.000 0.514 132 V N -0.593 119.403 119.914 0.137 0.000 3.160 132 V HA 1.098 5.218 4.120 -0.001 0.000 0.310 132 V C 0.061 176.322 176.094 0.278 0.000 1.181 132 V CA -0.423 61.983 62.300 0.177 0.000 1.047 132 V CB 1.733 33.662 31.823 0.176 0.000 1.068 132 V HN 1.011 nan 8.190 nan 0.000 0.441 133 G N -0.239 108.716 108.800 0.258 0.000 2.645 133 G HA2 0.657 4.617 3.960 -0.001 0.000 0.292 133 G HA3 0.657 4.617 3.960 -0.001 0.000 0.292 133 G C -1.255 173.804 174.900 0.266 0.000 1.415 133 G CA -0.284 44.908 45.100 0.152 0.000 0.785 133 G HN 0.953 nan 8.290 nan 0.000 0.483 134 T N 1.011 115.685 114.554 0.200 0.000 2.809 134 T HA 0.573 4.923 4.350 -0.001 0.000 0.284 134 T C -0.164 174.700 174.700 0.273 0.000 0.992 134 T CA -0.107 62.163 62.100 0.284 0.000 0.957 134 T CB 0.889 69.959 68.868 0.337 0.000 0.942 134 T HN 0.418 nan 8.240 nan 0.000 0.439 135 I N 4.399 125.124 120.570 0.259 0.000 2.460 135 I HA 0.710 4.879 4.170 -0.001 0.000 0.298 135 I C -0.653 175.646 176.117 0.303 0.000 0.989 135 I CA -1.130 60.276 61.300 0.177 0.000 1.173 135 I CB 1.330 39.395 38.000 0.109 0.000 1.338 135 I HN 0.634 nan 8.210 nan 0.000 0.456 136 F N 2.216 122.257 119.950 0.151 0.000 2.619 136 F HA 0.895 5.422 4.527 -0.000 0.000 0.308 136 F C -0.469 175.353 175.800 0.036 0.000 1.097 136 F CA -0.897 57.185 58.000 0.136 0.000 0.953 136 F CB 1.602 40.631 39.000 0.050 0.000 1.287 136 F HN 0.431 nan 8.300 nan 0.000 0.446 137 G N 2.611 111.522 108.800 0.185 0.000 2.707 137 G HA2 0.664 4.624 3.960 -0.001 0.000 0.299 137 G HA3 0.664 4.624 3.960 -0.001 0.000 0.299 137 G C -1.810 173.001 174.900 -0.148 0.000 1.442 137 G CA -0.891 44.147 45.100 -0.103 0.000 1.009 137 G HN 0.796 nan 8.290 nan 0.000 0.515 138 I N 1.746 122.141 120.570 -0.291 0.000 2.406 138 I HA 0.433 4.603 4.170 -0.001 0.000 0.290 138 I C -0.930 174.986 176.117 -0.335 0.000 0.999 138 I CA -0.827 60.341 61.300 -0.220 0.000 1.124 138 I CB 1.663 39.568 38.000 -0.158 0.000 1.289 138 I HN 0.355 nan 8.210 nan 0.000 0.441 139 Y N 4.011 124.372 120.300 0.102 0.000 2.587 139 Y HA 0.575 5.124 4.550 -0.001 0.000 0.337 139 Y C 0.106 176.147 175.900 0.235 0.000 1.065 139 Y CA -0.974 57.197 58.100 0.118 0.000 1.126 139 Y CB 1.497 40.004 38.460 0.077 0.000 1.279 139 Y HN 0.445 nan 8.280 nan 0.000 0.489 140 R N 1.895 122.616 120.500 0.368 0.000 2.346 140 R HA 0.302 4.642 4.340 -0.001 0.000 0.311 140 R C -0.549 175.812 176.300 0.103 0.000 0.983 140 R CA -0.833 55.388 56.100 0.201 0.000 0.880 140 R CB 0.770 31.142 30.300 0.120 0.000 1.100 140 R HN 0.687 nan 8.270 nan 0.000 0.453 141 K N 3.555 123.970 120.400 0.026 0.000 2.453 141 K HA -0.038 4.281 4.320 -0.001 0.000 0.280 141 K C 0.201 176.796 176.600 -0.007 0.000 1.045 141 K CA 0.080 56.373 56.287 0.010 0.000 1.059 141 K CB 0.655 33.145 32.500 -0.016 0.000 0.901 141 K HN 0.489 nan 8.250 nan 0.000 0.475 142 K N 1.289 121.686 120.400 -0.004 0.000 2.314 142 K HA 0.000 4.320 4.320 -0.001 0.000 0.198 142 K C 0.873 177.465 176.600 -0.014 0.000 1.045 142 K CA 0.364 56.646 56.287 -0.008 0.000 0.988 142 K CB 0.349 32.843 32.500 -0.010 0.000 0.783 142 K HN 0.493 nan 8.250 nan 0.000 0.484 143 S N 0.265 115.955 115.700 -0.016 0.000 2.638 143 S HA 0.231 4.701 4.470 -0.001 0.000 0.298 143 S C 0.934 175.524 174.600 -0.016 0.000 1.111 143 S CA -0.417 57.773 58.200 -0.015 0.000 1.027 143 S CB 1.399 64.590 63.200 -0.016 0.000 1.064 143 S HN 0.297 nan 8.310 nan 0.000 0.525 144 T N -0.313 114.233 114.554 -0.014 0.000 3.060 144 T HA 0.219 4.569 4.350 -0.001 0.000 0.249 144 T C -0.008 174.685 174.700 -0.012 0.000 1.079 144 T CA -0.300 61.791 62.100 -0.014 0.000 1.013 144 T CB -0.396 68.464 68.868 -0.013 0.000 0.975 144 T HN 0.529 nan 8.240 nan 0.000 0.518 145 D N 2.900 123.293 120.400 -0.011 0.000 2.443 145 D HA 0.049 4.689 4.640 -0.001 0.000 0.234 145 D C 0.557 176.851 176.300 -0.010 0.000 1.172 145 D CA 0.329 54.323 54.000 -0.010 0.000 0.878 145 D CB 0.454 41.248 40.800 -0.010 0.000 1.204 145 D HN 0.257 nan 8.370 nan 0.000 0.453 146 E N 1.778 121.972 120.200 -0.009 0.000 2.568 146 E HA -0.014 4.336 4.350 -0.001 0.000 0.262 146 E C -1.923 174.672 176.600 -0.008 0.000 0.961 146 E CA -0.721 55.673 56.400 -0.009 0.000 0.945 146 E CB -0.146 29.548 29.700 -0.009 0.000 0.924 146 E HN 0.260 nan 8.360 nan 0.000 0.467 147 P HA -0.054 nan 4.420 nan 0.000 0.265 147 P C -0.502 176.798 177.300 -0.000 0.000 1.193 147 P CA 0.270 63.369 63.100 -0.002 0.000 0.765 147 P CB 0.710 32.410 31.700 0.000 0.000 0.823 148 S N 0.725 116.426 115.700 0.002 0.000 2.656 148 S HA 0.231 4.701 4.470 -0.001 0.000 0.273 148 S C 1.085 175.689 174.600 0.006 0.000 1.168 148 S CA -0.525 57.677 58.200 0.003 0.000 0.817 148 S CB 1.120 64.318 63.200 -0.003 0.000 1.146 148 S HN 0.456 nan 8.310 nan 0.000 0.475 149 E N 0.914 121.119 120.200 0.008 0.000 2.209 149 E HA -0.164 4.185 4.350 -0.001 0.000 0.196 149 E C 1.399 177.991 176.600 -0.014 0.000 0.993 149 E CA 1.177 57.578 56.400 0.003 0.000 0.819 149 E CB -0.444 29.260 29.700 0.007 0.000 0.745 149 E HN 0.617 nan 8.360 nan 0.000 0.477 150 K N 0.585 120.976 120.400 -0.015 0.000 2.211 150 K HA -0.138 4.182 4.320 -0.001 0.000 0.204 150 K C 1.363 177.940 176.600 -0.039 0.000 1.047 150 K CA 1.440 57.711 56.287 -0.027 0.000 0.935 150 K CB -0.050 32.437 32.500 -0.021 0.000 0.728 150 K HN 0.270 nan 8.250 nan 0.000 0.452 151 D N 0.145 120.529 120.400 -0.025 0.000 2.371 151 D HA -0.070 4.570 4.640 -0.001 0.000 0.221 151 D C 1.220 177.493 176.300 -0.045 0.000 0.986 151 D CA 0.564 54.547 54.000 -0.028 0.000 0.899 151 D CB 0.323 41.124 40.800 0.001 0.000 0.902 151 D HN 0.213 nan 8.370 nan 0.000 0.530 152 A N 0.110 122.906 122.820 -0.040 0.000 2.308 152 A HA 0.156 4.476 4.320 -0.001 0.000 0.217 152 A C 1.315 178.822 177.584 -0.128 0.000 1.216 152 A CA -0.201 51.813 52.037 -0.039 0.000 0.864 152 A CB 0.052 19.068 19.000 0.026 0.000 0.902 152 A HN 0.114 nan 8.150 nan 0.000 0.499 153 L N 1.365 122.510 121.223 -0.130 0.000 2.796 153 L HA 0.195 4.534 4.340 -0.001 0.000 0.235 153 L C -0.212 176.544 176.870 -0.190 0.000 1.344 153 L CA 0.010 54.769 54.840 -0.135 0.000 1.245 153 L CB -0.416 41.591 42.059 -0.086 0.000 1.556 153 L HN 0.428 nan 8.230 nan 0.000 0.423 154 Q N 1.858 121.451 119.800 -0.344 0.000 2.306 154 Q HA 0.459 4.799 4.340 -0.001 0.000 0.265 154 Q C -2.334 173.481 176.000 -0.309 0.000 1.022 154 Q CA -2.030 53.541 55.803 -0.387 0.000 0.853 154 Q CB 2.388 30.733 28.738 -0.654 0.000 1.327 154 Q HN 0.075 nan 8.270 nan 0.000 0.449 155 P HA -0.031 nan 4.420 nan 0.000 0.275 155 P C 0.397 177.745 177.300 0.081 0.000 1.227 155 P CA 0.168 63.254 63.100 -0.024 0.000 0.781 155 P CB 0.920 32.622 31.700 0.002 0.000 0.906 156 G N 4.129 113.024 108.800 0.158 0.000 2.517 156 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.222 156 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.222 156 G C 1.474 176.529 174.900 0.259 0.000 1.109 156 G CA 0.646 45.907 45.100 0.267 0.000 0.746 156 G HN 0.717 nan 8.290 nan 0.000 0.576 157 R N 0.003 120.616 120.500 0.189 0.000 2.249 157 R HA -0.019 4.321 4.340 -0.001 0.000 0.230 157 R C 1.445 177.867 176.300 0.203 0.000 1.121 157 R CA 1.507 57.716 56.100 0.181 0.000 0.997 157 R CB -0.381 29.990 30.300 0.118 0.000 0.867 157 R HN 0.194 nan 8.270 nan 0.000 0.465 158 N N 0.510 119.353 118.700 0.238 0.000 2.412 158 N HA 0.136 4.875 4.740 -0.001 0.000 0.184 158 N C -0.026 175.679 175.510 0.325 0.000 1.101 158 N CA 0.094 53.297 53.050 0.255 0.000 0.881 158 N CB 0.131 38.727 38.487 0.182 0.000 0.969 158 N HN 0.144 nan 8.380 nan 0.000 0.459 159 L N 0.517 121.863 121.223 0.205 0.000 2.559 159 L HA -0.068 4.272 4.340 -0.001 0.000 0.282 159 L C 1.319 178.051 176.870 -0.231 0.000 1.232 159 L CA -0.083 54.577 54.840 -0.300 0.000 0.885 159 L CB 0.796 42.383 42.059 -0.788 0.000 1.131 159 L HN -0.041 nan 8.230 nan 0.000 0.498 160 V N 2.856 122.640 119.914 -0.216 0.000 3.125 160 V HA 0.264 4.383 4.120 -0.001 0.000 0.249 160 V C 0.620 176.645 176.094 -0.115 0.000 1.113 160 V CA 1.095 63.359 62.300 -0.060 0.000 1.106 160 V CB 0.350 32.195 31.823 0.037 0.000 0.768 160 V HN 0.875 nan 8.190 nan 0.000 0.468 161 A N -0.906 121.734 122.820 -0.301 0.000 2.599 161 A HA 0.908 5.228 4.320 -0.001 0.000 0.294 161 A C -1.100 176.307 177.584 -0.295 0.000 1.055 161 A CA 0.152 52.082 52.037 -0.180 0.000 0.683 161 A CB 1.424 20.398 19.000 -0.044 0.000 1.278 161 A HN 0.918 nan 8.150 nan 0.000 0.412 162 A N -0.481 122.258 122.820 -0.135 0.000 2.597 162 A HA 1.052 5.371 4.320 -0.001 0.000 0.292 162 A C -0.091 177.282 177.584 -0.352 0.000 1.057 162 A CA 0.308 52.186 52.037 -0.265 0.000 0.674 162 A CB 0.666 19.459 19.000 -0.344 0.000 1.278 162 A HN 2.879 nan 8.150 nan 0.000 0.416 163 G N -1.082 107.134 108.800 -0.973 0.000 2.323 163 G HA2 0.696 4.655 3.960 -0.001 0.000 0.291 163 G HA3 0.696 4.655 3.960 -0.001 0.000 0.291 163 G C -1.449 172.873 174.900 -0.964 0.000 1.278 163 G CA 0.469 45.098 45.100 -0.784 0.000 0.860 163 G HN 2.284 nan 8.290 nan 0.000 0.504 164 Y N -2.549 117.451 120.300 -0.501 0.000 2.670 164 Y HA 0.876 5.426 4.550 -0.001 0.000 0.334 164 Y C -0.257 175.585 175.900 -0.097 0.000 1.185 164 Y CA -1.498 56.460 58.100 -0.237 0.000 1.053 164 Y CB 1.297 39.636 38.460 -0.202 0.000 1.298 164 Y HN 1.432 nan 8.280 nan 0.000 0.459 165 A N 1.944 124.778 122.820 0.023 0.000 2.304 165 A HA 0.678 4.998 4.320 -0.001 0.000 0.314 165 A C -1.963 175.370 177.584 -0.419 0.000 1.187 165 A CA -0.642 51.250 52.037 -0.242 0.000 0.810 165 A CB 1.045 19.904 19.000 -0.235 0.000 1.183 165 A HN 0.813 nan 8.150 nan 0.000 0.487 166 L N 3.017 124.011 121.223 -0.381 0.000 2.272 166 L HA 0.597 4.936 4.340 -0.001 0.000 0.289 166 L C -1.454 175.178 176.870 -0.397 0.000 1.032 166 L CA -0.243 54.399 54.840 -0.331 0.000 0.810 166 L CB 0.433 42.358 42.059 -0.223 0.000 1.205 166 L HN 0.575 nan 8.230 nan 0.000 0.422 167 Y N 5.436 125.760 120.300 0.042 0.000 2.888 167 Y HA 0.592 5.142 4.550 -0.000 0.000 0.341 167 Y C 0.928 176.843 175.900 0.024 0.000 1.241 167 Y CA -0.223 57.899 58.100 0.038 0.000 1.440 167 Y CB 0.317 38.802 38.460 0.041 0.000 1.517 167 Y HN 0.719 nan 8.280 nan 0.000 0.518 168 G N 0.268 109.123 108.800 0.091 0.000 3.134 168 G HA2 0.142 4.102 3.960 -0.001 0.000 0.158 168 G HA3 0.142 4.102 3.960 -0.001 0.000 0.158 168 G C 1.160 176.100 174.900 0.067 0.000 1.334 168 G CA 0.052 45.194 45.100 0.069 0.000 1.001 168 G HN 0.379 nan 8.290 nan 0.000 0.600 169 S N -0.496 115.234 115.700 0.051 0.000 2.383 169 S HA 0.263 4.733 4.470 -0.001 0.000 0.229 169 S C 1.021 175.648 174.600 0.044 0.000 1.030 169 S CA 1.383 59.609 58.200 0.044 0.000 1.002 169 S CB -0.364 62.860 63.200 0.039 0.000 0.829 169 S HN 1.384 nan 8.310 nan 0.000 0.467 170 A N 0.061 122.908 122.820 0.045 0.000 2.527 170 A HA 0.695 5.014 4.320 -0.001 0.000 0.293 170 A C -0.502 177.114 177.584 0.054 0.000 1.117 170 A CA -0.703 51.362 52.037 0.046 0.000 0.723 170 A CB 1.280 20.301 19.000 0.034 0.000 1.313 170 A HN 0.158 nan 8.150 nan 0.000 0.411 171 T N 1.935 116.535 114.554 0.076 0.000 2.767 171 T HA 0.552 4.902 4.350 -0.001 0.000 0.288 171 T C -0.294 174.466 174.700 0.100 0.000 0.963 171 T CA 0.180 62.339 62.100 0.098 0.000 1.019 171 T CB 0.239 69.227 68.868 0.199 0.000 0.923 171 T HN 0.600 nan 8.240 nan 0.000 0.468 172 M N 4.543 124.140 119.600 -0.004 0.000 2.457 172 M HA 0.574 5.054 4.480 -0.001 0.000 0.300 172 M C -1.900 174.310 176.300 -0.150 0.000 1.141 172 M CA -1.100 54.188 55.300 -0.020 0.000 0.901 172 M CB 1.719 34.247 32.600 -0.120 0.000 1.687 172 M HN 0.342 nan 8.290 nan 0.000 0.449 173 L N 5.823 126.946 121.223 -0.167 0.000 2.319 173 L HA 0.554 4.894 4.340 -0.001 0.000 0.281 173 L C -1.697 175.004 176.870 -0.282 0.000 1.005 173 L CA -0.492 54.141 54.840 -0.345 0.000 0.828 173 L CB 1.511 43.142 42.059 -0.713 0.000 1.227 173 L HN 0.555 nan 8.230 nan 0.000 0.415 174 V N 6.536 126.130 119.914 -0.533 0.000 2.383 174 V HA 0.333 4.453 4.120 -0.001 0.000 0.275 174 V C -0.099 175.800 176.094 -0.324 0.000 1.036 174 V CA -0.589 61.416 62.300 -0.490 0.000 0.889 174 V CB 1.643 32.904 31.823 -0.936 0.000 0.985 174 V HN 0.616 nan 8.190 nan 0.000 0.459 175 L N 5.908 127.085 121.223 -0.076 0.000 2.325 175 L HA 0.894 5.234 4.340 -0.001 0.000 0.281 175 L C 0.027 176.939 176.870 0.071 0.000 1.004 175 L CA -0.364 54.492 54.840 0.026 0.000 0.823 175 L CB 1.237 43.325 42.059 0.049 0.000 1.236 175 L HN 0.671 nan 8.230 nan 0.000 0.415 176 A N 6.800 129.685 122.820 0.109 0.000 2.331 176 A HA 0.911 5.231 4.320 -0.001 0.000 0.320 176 A C -0.641 177.154 177.584 0.352 0.000 1.138 176 A CA -0.589 51.555 52.037 0.178 0.000 0.790 176 A CB 0.895 19.990 19.000 0.158 0.000 1.206 176 A HN 0.804 nan 8.150 nan 0.000 0.470 177 M N 0.478 120.244 119.600 0.277 0.000 2.846 177 M HA 0.277 4.756 4.480 -0.001 0.000 0.282 177 M C 0.395 176.822 176.300 0.213 0.000 1.266 177 M CA -0.650 54.833 55.300 0.306 0.000 0.766 177 M CB 1.287 34.015 32.600 0.213 0.000 1.739 177 M HN 0.782 nan 8.290 nan 0.000 0.442 178 D N 0.704 121.229 120.400 0.208 0.000 2.190 178 D HA -0.155 4.484 4.640 -0.001 0.000 0.200 178 D C 1.746 178.087 176.300 0.068 0.000 0.992 178 D CA 1.967 56.042 54.000 0.126 0.000 0.854 178 D CB 0.174 41.047 40.800 0.120 0.000 0.936 178 D HN 0.682 nan 8.370 nan 0.000 0.462 179 C N -1.544 117.809 119.300 0.088 0.000 2.576 179 C HA 0.670 5.129 4.460 -0.001 0.000 0.267 179 C C 1.277 176.311 174.990 0.073 0.000 1.364 179 C CA 0.104 59.169 59.018 0.078 0.000 1.723 179 C CB -1.149 26.651 27.740 0.100 0.000 1.778 179 C HN 0.430 nan 8.230 nan 0.000 0.572 180 G N -0.375 108.458 108.800 0.054 0.000 2.316 180 G HA2 0.300 4.260 3.960 -0.001 0.000 0.349 180 G HA3 0.300 4.260 3.960 -0.001 0.000 0.349 180 G C -1.339 173.578 174.900 0.028 0.000 1.274 180 G CA -0.169 44.943 45.100 0.020 0.000 1.018 180 G HN 0.739 nan 8.290 nan 0.000 0.486 181 V N 0.745 120.655 119.914 -0.007 0.000 2.459 181 V HA 0.695 4.815 4.120 -0.001 0.000 0.295 181 V C -0.130 175.925 176.094 -0.065 0.000 1.029 181 V CA -0.864 61.425 62.300 -0.019 0.000 0.874 181 V CB 1.579 33.381 31.823 -0.036 0.000 0.985 181 V HN 0.745 nan 8.190 nan 0.000 0.438 182 N N 2.084 120.734 118.700 -0.084 0.000 2.225 182 N HA 0.668 5.407 4.740 -0.001 0.000 0.298 182 N C -1.295 174.059 175.510 -0.260 0.000 1.076 182 N CA -0.455 52.440 53.050 -0.259 0.000 0.792 182 N CB 1.914 40.127 38.487 -0.456 0.000 1.498 182 N HN 0.653 nan 8.380 nan 0.000 0.474 183 C N 1.695 120.724 119.300 -0.451 0.000 2.351 183 C HA 0.607 5.066 4.460 -0.001 0.000 0.326 183 C C -0.950 173.725 174.990 -0.526 0.000 1.272 183 C CA -0.853 57.984 59.018 -0.302 0.000 1.650 183 C CB -1.010 26.632 27.740 -0.163 0.000 2.257 183 C HN 0.580 nan 8.230 nan 0.000 0.505 184 F N 2.474 122.328 119.950 -0.160 0.000 2.507 184 F HA 0.610 5.137 4.527 -0.000 0.000 0.325 184 F C 0.127 175.965 175.800 0.064 0.000 1.116 184 F CA -0.960 57.004 58.000 -0.060 0.000 0.930 184 F CB 1.309 40.255 39.000 -0.090 0.000 1.146 184 F HN 0.379 nan 8.300 nan 0.000 0.447 185 M N 3.875 123.616 119.600 0.234 0.000 2.209 185 M HA 0.483 4.962 4.480 -0.001 0.000 0.355 185 M C -1.253 175.184 176.300 0.228 0.000 1.171 185 M CA -0.893 54.518 55.300 0.185 0.000 1.069 185 M CB 1.120 33.764 32.600 0.072 0.000 1.622 185 M HN 0.530 nan 8.290 nan 0.000 0.459 186 L N 5.300 126.619 121.223 0.161 0.000 2.315 186 L HA 0.324 4.664 4.340 -0.001 0.000 0.283 186 L C -0.671 176.129 176.870 -0.117 0.000 1.089 186 L CA 0.385 55.128 54.840 -0.161 0.000 0.833 186 L CB 0.222 42.099 42.059 -0.305 0.000 1.170 186 L HN 0.628 nan 8.230 nan 0.000 0.442 187 D N 7.310 127.630 120.400 -0.132 0.000 2.393 187 D HA 0.215 4.855 4.640 -0.001 0.000 0.232 187 D C -1.855 174.383 176.300 -0.105 0.000 1.192 187 D CA -1.846 52.106 54.000 -0.079 0.000 0.882 187 D CB 1.708 42.478 40.800 -0.050 0.000 1.038 187 D HN 0.406 nan 8.370 nan 0.000 0.499 188 P HA -0.135 nan 4.420 nan 0.000 0.217 188 P C 1.091 178.355 177.300 -0.060 0.000 1.148 188 P CA 1.088 64.144 63.100 -0.073 0.000 0.828 188 P CB 0.245 31.919 31.700 -0.043 0.000 0.783 189 A N -0.044 122.748 122.820 -0.046 0.000 1.940 189 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 189 A C 1.915 179.475 177.584 -0.040 0.000 1.176 189 A CA 1.947 53.963 52.037 -0.035 0.000 0.631 189 A CB -1.293 17.692 19.000 -0.026 0.000 0.814 189 A HN 0.409 nan 8.150 nan 0.000 0.446 190 I N -5.946 114.593 120.570 -0.051 0.000 4.225 190 I HA 0.500 4.670 4.170 -0.001 0.000 0.327 190 I C 0.923 176.996 176.117 -0.074 0.000 1.422 190 I CA 0.212 61.482 61.300 -0.050 0.000 1.150 190 I CB -0.073 37.906 38.000 -0.036 0.000 1.192 190 I HN 0.304 nan 8.210 nan 0.000 0.440 191 G N 2.314 111.048 108.800 -0.110 0.000 2.371 191 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.299 191 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.299 191 G C -0.349 174.435 174.900 -0.193 0.000 1.014 191 G CA 0.830 45.831 45.100 -0.165 0.000 1.097 191 G HN 0.660 nan 8.290 nan 0.000 0.512 192 E N -1.008 119.071 120.200 -0.202 0.000 2.272 192 E HA 0.682 5.032 4.350 -0.001 0.000 0.269 192 E C -0.605 175.905 176.600 -0.149 0.000 0.877 192 E CA -1.064 55.258 56.400 -0.131 0.000 0.755 192 E CB 0.645 30.326 29.700 -0.033 0.000 1.192 192 E HN 0.064 nan 8.360 nan 0.000 0.422 193 F N 4.434 124.399 119.950 0.024 0.000 2.413 193 F HA 0.309 4.835 4.527 -0.001 0.000 0.359 193 F C 0.048 175.946 175.800 0.163 0.000 1.122 193 F CA -0.537 57.504 58.000 0.067 0.000 1.160 193 F CB 0.457 39.452 39.000 -0.009 0.000 1.146 193 F HN 0.302 nan 8.300 nan 0.000 0.514 194 I N 5.368 126.123 120.570 0.309 0.000 2.342 194 I HA 0.110 4.279 4.170 -0.001 0.000 0.291 194 I C -0.061 176.141 176.117 0.140 0.000 1.010 194 I CA -0.892 60.531 61.300 0.205 0.000 1.308 194 I CB 1.089 39.142 38.000 0.088 0.000 1.400 194 I HN 0.334 nan 8.210 nan 0.000 0.488 195 L N 8.870 130.116 121.223 0.039 0.000 2.500 195 L HA 0.062 4.402 4.340 -0.001 0.000 0.272 195 L C 0.807 177.500 176.870 -0.295 0.000 1.149 195 L CA 0.581 55.154 54.840 -0.444 0.000 0.897 195 L CB 0.607 42.400 42.059 -0.442 0.000 1.178 195 L HN 0.535 nan 8.230 nan 0.000 0.473 196 V N -0.030 119.686 119.914 -0.330 0.000 3.432 196 V HA 0.535 4.655 4.120 -0.001 0.000 0.298 196 V C -0.121 175.851 176.094 -0.205 0.000 1.464 196 V CA -0.050 62.134 62.300 -0.193 0.000 1.046 196 V CB 0.268 32.025 31.823 -0.109 0.000 0.887 196 V HN 0.760 nan 8.190 nan 0.000 0.441 197 D N 1.526 121.746 120.400 -0.301 0.000 2.470 197 D HA 0.333 4.972 4.640 -0.001 0.000 0.233 197 D C -0.945 175.181 176.300 -0.290 0.000 1.372 197 D CA -0.186 53.670 54.000 -0.239 0.000 0.994 197 D CB 2.067 42.755 40.800 -0.187 0.000 1.377 197 D HN 0.379 nan 8.370 nan 0.000 0.586 198 K N 0.985 121.255 120.400 -0.216 0.000 2.143 198 K HA 0.182 4.502 4.320 -0.001 0.000 0.272 198 K C -0.000 176.531 176.600 -0.115 0.000 1.001 198 K CA -0.636 55.541 56.287 -0.184 0.000 0.915 198 K CB 1.099 33.529 32.500 -0.117 0.000 1.047 198 K HN 0.266 nan 8.250 nan 0.000 0.458 199 D N 1.397 121.745 120.400 -0.086 0.000 2.779 199 D HA -0.168 4.472 4.640 -0.001 0.000 0.223 199 D C -0.684 175.583 176.300 -0.056 0.000 1.227 199 D CA 0.275 54.248 54.000 -0.045 0.000 0.653 199 D CB -0.652 40.139 40.800 -0.014 0.000 0.973 199 D HN 0.170 nan 8.370 nan 0.000 0.402 200 V N 2.061 121.931 119.914 -0.074 0.000 2.763 200 V HA 0.095 4.215 4.120 -0.001 0.000 0.306 200 V C 0.953 177.016 176.094 -0.053 0.000 1.059 200 V CA 0.459 62.717 62.300 -0.071 0.000 1.138 200 V CB 1.199 32.974 31.823 -0.081 0.000 0.940 200 V HN 0.198 nan 8.190 nan 0.000 0.489 201 K N 4.297 124.668 120.400 -0.049 0.000 2.507 201 K HA 0.503 4.823 4.320 -0.001 0.000 0.251 201 K C -0.565 176.014 176.600 -0.035 0.000 0.943 201 K CA -0.681 55.584 56.287 -0.036 0.000 0.794 201 K CB 2.717 35.201 32.500 -0.027 0.000 1.188 201 K HN 0.625 nan 8.250 nan 0.000 0.428 202 I N 1.575 122.129 120.570 -0.027 0.000 2.779 202 I HA 0.022 4.192 4.170 -0.001 0.000 0.285 202 I C 0.516 176.630 176.117 -0.004 0.000 1.134 202 I CA -0.065 61.223 61.300 -0.019 0.000 1.398 202 I CB 0.601 38.597 38.000 -0.006 0.000 1.404 202 I HN 0.397 nan 8.210 nan 0.000 0.587 203 K N 5.191 125.594 120.400 0.004 0.000 2.414 203 K HA -0.055 4.264 4.320 -0.001 0.000 0.272 203 K C 0.948 177.565 176.600 0.029 0.000 0.993 203 K CA 0.184 56.481 56.287 0.016 0.000 0.964 203 K CB 0.769 33.283 32.500 0.024 0.000 0.925 203 K HN 0.546 nan 8.250 nan 0.000 0.487 204 K N 2.410 122.827 120.400 0.029 0.000 2.103 204 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 204 K C 0.027 176.663 176.600 0.060 0.000 1.048 204 K CA 1.590 57.900 56.287 0.039 0.000 0.930 204 K CB 0.191 32.711 32.500 0.033 0.000 0.716 204 K HN 0.383 nan 8.250 nan 0.000 0.444 205 K N -0.935 119.502 120.400 0.062 0.000 2.523 205 K HA 0.334 4.654 4.320 -0.001 0.000 0.257 205 K C -1.032 175.602 176.600 0.058 0.000 0.932 205 K CA -0.710 55.632 56.287 0.091 0.000 0.812 205 K CB 2.016 34.578 32.500 0.102 0.000 1.326 205 K HN 0.159 nan 8.250 nan 0.000 0.433 206 G N 1.379 110.221 108.800 0.070 0.000 2.938 206 G HA2 0.412 4.371 3.960 -0.001 0.000 0.258 206 G HA3 0.412 4.371 3.960 -0.001 0.000 0.258 206 G C -0.625 174.068 174.900 -0.346 0.000 1.356 206 G CA -0.540 44.536 45.100 -0.040 0.000 1.052 206 G HN 0.572 nan 8.290 nan 0.000 0.550 207 K N -0.851 119.266 120.400 -0.471 0.000 2.564 207 K HA 0.365 4.685 4.320 -0.001 0.000 0.201 207 K C -0.484 175.782 176.600 -0.556 0.000 1.086 207 K CA 0.063 55.795 56.287 -0.925 0.000 1.062 207 K CB 0.812 33.027 32.500 -0.475 0.000 0.849 207 K HN 0.255 nan 8.250 nan 0.000 0.529 208 I N 1.465 121.940 120.570 -0.158 0.000 2.545 208 I HA 0.314 4.484 4.170 -0.001 0.000 0.292 208 I C -1.008 175.326 176.117 0.363 0.000 1.040 208 I CA -1.418 59.943 61.300 0.101 0.000 1.068 208 I CB 1.531 39.540 38.000 0.015 0.000 1.251 208 I HN 0.007 nan 8.210 nan 0.000 0.424 209 Y N 3.419 123.882 120.300 0.272 0.000 2.393 209 Y HA 0.768 5.318 4.550 -0.001 0.000 0.341 209 Y C -0.570 175.433 175.900 0.171 0.000 0.988 209 Y CA -1.055 57.185 58.100 0.234 0.000 1.078 209 Y CB 1.806 40.374 38.460 0.180 0.000 1.203 209 Y HN 0.419 nan 8.280 nan 0.000 0.453 210 S N 6.545 122.354 115.700 0.181 0.000 2.707 210 S HA 0.830 5.300 4.470 -0.001 0.000 0.303 210 S C -1.342 173.309 174.600 0.085 0.000 1.132 210 S CA -0.581 57.723 58.200 0.174 0.000 1.046 210 S CB 0.144 63.578 63.200 0.390 0.000 1.004 210 S HN 1.154 nan 8.310 nan 0.000 0.483 211 L N 2.483 123.637 121.223 -0.114 0.000 2.789 211 L HA 0.559 4.898 4.340 -0.001 0.000 0.258 211 L C -1.126 175.123 176.870 -1.035 0.000 0.966 211 L CA -1.064 53.402 54.840 -0.624 0.000 0.916 211 L CB 1.602 43.428 42.059 -0.388 0.000 1.475 211 L HN 0.615 nan 8.230 nan 0.000 0.418 212 N N 1.206 119.027 118.700 -1.465 0.000 2.402 212 N HA 0.108 4.848 4.740 -0.001 0.000 0.259 212 N C 0.303 175.566 175.510 -0.412 0.000 1.167 212 N CA -0.339 52.094 53.050 -1.029 0.000 0.949 212 N CB 0.631 38.522 38.487 -0.994 0.000 1.212 212 N HN 0.771 nan 8.380 nan 0.000 0.493 213 E N 2.272 122.359 120.200 -0.190 0.000 2.516 213 E HA -0.079 4.271 4.350 -0.001 0.000 0.199 213 E C 1.677 178.163 176.600 -0.189 0.000 1.069 213 E CA 0.055 56.445 56.400 -0.017 0.000 0.876 213 E CB 0.170 29.921 29.700 0.086 0.000 0.843 213 E HN 0.816 nan 8.360 nan 0.000 0.530 214 G N 0.334 108.987 108.800 -0.245 0.000 2.443 214 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.219 214 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.219 214 G C 1.049 175.862 174.900 -0.145 0.000 1.131 214 G CA 0.199 45.183 45.100 -0.194 0.000 0.775 214 G HN 0.381 nan 8.290 nan 0.000 0.547 215 Y N 0.684 120.776 120.300 -0.346 0.000 2.502 215 Y HA 0.239 4.789 4.550 -0.001 0.000 0.295 215 Y C 2.780 178.058 175.900 -1.036 0.000 1.193 215 Y CA -0.424 57.408 58.100 -0.447 0.000 1.295 215 Y CB 0.213 38.547 38.460 -0.211 0.000 1.059 215 Y HN 0.274 nan 8.280 nan 0.000 0.514 216 A N 1.217 123.394 122.820 -1.073 0.000 1.927 216 A HA -0.313 4.007 4.320 -0.001 0.000 0.220 216 A C 2.209 179.443 177.584 -0.584 0.000 1.185 216 A CA 2.053 53.342 52.037 -1.247 0.000 0.639 216 A CB -0.513 18.203 19.000 -0.473 0.000 0.820 216 A HN 0.437 nan 8.150 nan 0.000 0.451 217 K N -0.966 119.245 120.400 -0.315 0.000 2.211 217 K HA -0.170 4.150 4.320 -0.001 0.000 0.204 217 K C 0.318 176.851 176.600 -0.110 0.000 1.047 217 K CA 1.621 57.818 56.287 -0.150 0.000 0.935 217 K CB -0.095 32.349 32.500 -0.093 0.000 0.728 217 K HN 0.459 nan 8.250 nan 0.000 0.452 218 D N -0.324 119.988 120.400 -0.146 0.000 2.395 218 D HA 0.023 4.663 4.640 -0.001 0.000 0.213 218 D C -0.173 176.181 176.300 0.091 0.000 1.110 218 D CA -0.083 53.890 54.000 -0.047 0.000 0.835 218 D CB 0.174 40.922 40.800 -0.086 0.000 0.965 218 D HN -0.029 nan 8.370 nan 0.000 0.505 219 F N 2.112 122.067 119.950 0.007 0.000 2.595 219 F HA -0.013 4.514 4.527 -0.001 0.000 0.359 219 F C 1.419 177.219 175.800 -0.000 0.000 1.147 219 F CA -0.740 57.266 58.000 0.010 0.000 1.341 219 F CB 0.207 39.217 39.000 0.016 0.000 1.104 219 F HN -0.148 nan 8.300 nan 0.000 0.603 220 D N 3.908 124.423 120.400 0.192 0.000 2.350 220 D HA 0.082 4.722 4.640 -0.001 0.000 0.249 220 D C -1.808 174.486 176.300 -0.010 0.000 1.119 220 D CA -1.477 52.564 54.000 0.069 0.000 0.886 220 D CB 1.749 42.591 40.800 0.069 0.000 1.195 220 D HN 0.125 nan 8.370 nan 0.000 0.437 221 P HA -0.209 nan 4.420 nan 0.000 0.218 221 P C 0.900 177.889 177.300 -0.519 0.000 1.152 221 P CA 1.964 64.942 63.100 -0.204 0.000 0.857 221 P CB 0.170 31.794 31.700 -0.127 0.000 0.787 222 A N -0.950 121.452 122.820 -0.696 0.000 1.877 222 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 222 A C 2.342 179.839 177.584 -0.145 0.000 1.186 222 A CA 1.925 53.600 52.037 -0.604 0.000 0.620 222 A CB -1.647 17.124 19.000 -0.382 0.000 0.822 222 A HN 0.036 nan 8.150 nan 0.000 0.443 223 V N -0.229 119.678 119.914 -0.011 0.000 2.295 223 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 223 V C 2.756 178.812 176.094 -0.064 0.000 1.049 223 V CA 2.516 64.820 62.300 0.008 0.000 1.024 223 V CB -1.336 30.279 31.823 -0.346 0.000 0.648 223 V HN 0.614 nan 8.190 nan 0.000 0.447 224 T N -0.557 113.981 114.554 -0.027 0.000 2.684 224 T HA -0.285 4.064 4.350 -0.001 0.000 0.267 224 T C 1.890 176.621 174.700 0.051 0.000 1.036 224 T CA 2.060 64.215 62.100 0.092 0.000 1.148 224 T CB -0.229 68.720 68.868 0.135 0.000 0.863 224 T HN 0.648 nan 8.240 nan 0.000 0.436 225 E N -0.504 119.711 120.200 0.024 0.000 2.072 225 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 225 E C 2.001 178.627 176.600 0.043 0.000 0.985 225 E CA 0.774 57.201 56.400 0.045 0.000 0.801 225 E CB -0.208 29.552 29.700 0.100 0.000 0.750 225 E HN 0.622 nan 8.360 nan 0.000 0.452 226 Y N 1.001 121.277 120.300 -0.040 0.000 2.145 226 Y HA -0.234 4.315 4.550 -0.000 0.000 0.286 226 Y C 1.942 177.767 175.900 -0.125 0.000 1.145 226 Y CA 1.594 59.673 58.100 -0.034 0.000 1.148 226 Y CB -0.141 38.394 38.460 0.125 0.000 0.981 226 Y HN 0.095 nan 8.280 nan 0.000 0.507 227 I N 0.411 120.908 120.570 -0.123 0.000 2.264 227 I HA -0.302 3.867 4.170 -0.001 0.000 0.248 227 I C 2.301 178.237 176.117 -0.302 0.000 1.111 227 I CA 1.501 62.599 61.300 -0.336 0.000 1.382 227 I CB -1.540 36.371 38.000 -0.148 0.000 1.060 227 I HN 0.332 nan 8.210 nan 0.000 0.418 228 Q N 0.945 120.683 119.800 -0.104 0.000 2.124 228 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 228 Q C 2.296 178.299 176.000 0.005 0.000 0.977 228 Q CA 1.496 57.319 55.803 0.033 0.000 0.850 228 Q CB -0.137 28.616 28.738 0.025 0.000 0.901 228 Q HN 0.387 nan 8.270 nan 0.000 0.429 229 R N -0.500 119.898 120.500 -0.170 0.000 2.235 229 R HA -0.014 4.326 4.340 -0.001 0.000 0.213 229 R C 1.562 177.658 176.300 -0.339 0.000 1.059 229 R CA 0.679 56.657 56.100 -0.204 0.000 0.997 229 R CB 0.140 30.297 30.300 -0.239 0.000 0.884 229 R HN 0.052 nan 8.270 nan 0.000 0.462 230 K N 0.709 120.794 120.400 -0.526 0.000 2.186 230 K HA 0.001 4.320 4.320 -0.001 0.000 0.202 230 K C 1.593 177.992 176.600 -0.335 0.000 1.052 230 K CA 0.997 56.917 56.287 -0.612 0.000 0.965 230 K CB 0.214 32.148 32.500 -0.942 0.000 0.746 230 K HN 0.139 nan 8.250 nan 0.000 0.457 231 K N -0.463 119.752 120.400 -0.308 0.000 2.262 231 K HA 0.104 4.424 4.320 -0.001 0.000 0.200 231 K C -0.069 176.103 176.600 -0.714 0.000 1.049 231 K CA 0.501 56.530 56.287 -0.429 0.000 0.979 231 K CB 0.315 32.559 32.500 -0.427 0.000 0.773 231 K HN -0.040 nan 8.250 nan 0.000 0.474 232 F N 1.200 121.095 119.950 -0.091 0.000 2.622 232 F HA 0.300 4.826 4.527 -0.001 0.000 0.338 232 F C -2.621 173.136 175.800 -0.072 0.000 1.334 232 F CA -2.833 55.132 58.000 -0.059 0.000 1.179 232 F CB 0.766 39.737 39.000 -0.049 0.000 1.471 232 F HN -0.305 nan 8.300 nan 0.000 0.576 233 P HA -0.030 nan 4.420 nan 0.000 0.261 233 P C -1.608 175.713 177.300 0.035 0.000 1.183 233 P CA -0.706 62.397 63.100 0.005 0.000 0.761 233 P CB 0.495 32.199 31.700 0.007 0.000 0.785 234 P HA -0.157 nan 4.420 nan 0.000 0.223 234 P C 0.533 177.844 177.300 0.019 0.000 1.151 234 P CA 1.374 64.486 63.100 0.020 0.000 0.787 234 P CB 0.073 31.776 31.700 0.004 0.000 0.788 235 D N -0.975 119.435 120.400 0.017 0.000 2.336 235 D HA -0.039 4.601 4.640 -0.001 0.000 0.228 235 D C 0.175 176.489 176.300 0.023 0.000 1.120 235 D CA -0.673 53.339 54.000 0.019 0.000 0.839 235 D CB -1.790 39.022 40.800 0.020 0.000 0.932 235 D HN 0.103 nan 8.370 nan 0.000 0.509 236 N N -0.089 118.628 118.700 0.027 0.000 2.696 236 N HA -0.234 4.506 4.740 -0.001 0.000 0.249 236 N C -0.141 175.385 175.510 0.026 0.000 1.090 236 N CA 0.546 53.614 53.050 0.029 0.000 0.716 236 N CB -0.683 37.820 38.487 0.026 0.000 1.020 236 N HN 0.539 nan 8.380 nan 0.000 0.548 237 S N -0.501 115.218 115.700 0.031 0.000 2.640 237 S HA 0.621 5.091 4.470 -0.001 0.000 0.262 237 S C 0.565 175.186 174.600 0.036 0.000 1.232 237 S CA -0.316 57.906 58.200 0.037 0.000 0.988 237 S CB 1.360 64.594 63.200 0.057 0.000 1.034 237 S HN 0.344 nan 8.310 nan 0.000 0.569 238 A N 2.043 124.887 122.820 0.040 0.000 2.409 238 A HA 0.564 4.884 4.320 -0.001 0.000 0.262 238 A C -2.001 175.624 177.584 0.069 0.000 1.113 238 A CA -1.663 50.392 52.037 0.030 0.000 0.790 238 A CB -0.706 18.301 19.000 0.011 0.000 1.046 238 A HN 0.747 nan 8.150 nan 0.000 0.496 239 P HA 0.037 nan 4.420 nan 0.000 0.269 239 P C -0.793 176.616 177.300 0.182 0.000 1.209 239 P CA 0.204 63.339 63.100 0.059 0.000 0.776 239 P CB 0.271 31.928 31.700 -0.072 0.000 0.876 240 Y N 0.734 121.038 120.300 0.006 0.000 2.457 240 Y HA 0.315 4.865 4.550 -0.001 0.000 0.341 240 Y C 1.756 177.742 175.900 0.143 0.000 1.240 240 Y CA 0.538 58.696 58.100 0.096 0.000 1.437 240 Y CB -0.070 38.505 38.460 0.191 0.000 1.328 240 Y HN 0.433 nan 8.280 nan 0.000 0.588 241 G N 0.448 109.343 108.800 0.158 0.000 2.476 241 G HA2 0.556 4.515 3.960 -0.001 0.000 0.286 241 G HA3 0.556 4.515 3.960 -0.001 0.000 0.286 241 G C -1.175 173.677 174.900 -0.081 0.000 1.177 241 G CA -0.371 44.752 45.100 0.038 0.000 0.870 241 G HN 0.804 nan 8.290 nan 0.000 0.528 242 A N 1.635 124.320 122.820 -0.226 0.000 2.337 242 A HA 0.897 5.217 4.320 -0.001 0.000 0.329 242 A C -0.054 177.370 177.584 -0.267 0.000 1.146 242 A CA -0.746 50.952 52.037 -0.565 0.000 0.800 242 A CB 1.182 19.837 19.000 -0.574 0.000 1.220 242 A HN 0.567 nan 8.150 nan 0.000 0.472 243 R N 0.723 121.091 120.500 -0.220 0.000 2.535 243 R HA 0.395 4.734 4.340 -0.001 0.000 0.274 243 R C -2.356 174.006 176.300 0.103 0.000 1.090 243 R CA -0.461 55.615 56.100 -0.040 0.000 0.930 243 R CB 1.713 32.004 30.300 -0.015 0.000 1.223 243 R HN 0.792 nan 8.270 nan 0.000 0.441 244 Y N 1.896 122.179 120.300 -0.028 0.000 2.278 244 Y HA 0.158 4.708 4.550 -0.001 0.000 0.328 244 Y C 0.160 176.080 175.900 0.033 0.000 1.166 244 Y CA -0.449 57.666 58.100 0.025 0.000 1.211 244 Y CB 0.993 39.452 38.460 -0.003 0.000 1.167 244 Y HN 0.334 nan 8.280 nan 0.000 0.434 245 V N 3.725 123.438 119.914 -0.335 0.000 2.488 245 V HA 0.075 4.195 4.120 -0.001 0.000 0.246 245 V C 1.766 177.631 176.094 -0.382 0.000 1.046 245 V CA 2.175 64.318 62.300 -0.262 0.000 1.053 245 V CB -0.547 31.178 31.823 -0.163 0.000 0.679 245 V HN 1.231 nan 8.190 nan 0.000 0.458 246 G N -0.357 107.983 108.800 -0.767 0.000 2.232 246 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.226 246 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.226 246 G C 0.568 175.359 174.900 -0.182 0.000 0.996 246 G CA 0.288 45.095 45.100 -0.489 0.000 0.626 246 G HN 0.582 nan 8.290 nan 0.000 0.509 247 S N 0.666 116.261 115.700 -0.176 0.000 2.420 247 S HA 0.603 5.073 4.470 -0.001 0.000 0.313 247 S C 1.500 176.021 174.600 -0.131 0.000 1.079 247 S CA 0.477 58.626 58.200 -0.086 0.000 1.104 247 S CB 0.689 63.853 63.200 -0.060 0.000 0.969 247 S HN 0.420 nan 8.310 nan 0.000 0.471 248 M N 5.470 125.017 119.600 -0.088 0.000 2.089 248 M HA -0.132 4.348 4.480 -0.001 0.000 0.257 248 M C 1.376 177.465 176.300 -0.352 0.000 1.071 248 M CA 2.231 57.402 55.300 -0.215 0.000 1.096 248 M CB -0.405 32.132 32.600 -0.105 0.000 1.330 248 M HN 0.642 nan 8.290 nan 0.000 0.403 249 V N 0.851 120.609 119.914 -0.261 0.000 2.282 249 V HA -0.316 3.804 4.120 -0.001 0.000 0.249 249 V C 2.684 178.598 176.094 -0.300 0.000 1.057 249 V CA 2.133 64.220 62.300 -0.355 0.000 1.032 249 V CB -1.644 30.061 31.823 -0.195 0.000 0.645 249 V HN 0.693 nan 8.190 nan 0.000 0.447 250 A N -0.260 122.453 122.820 -0.178 0.000 1.877 250 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 250 A C 2.060 179.568 177.584 -0.126 0.000 1.186 250 A CA 1.941 53.918 52.037 -0.099 0.000 0.620 250 A CB -0.628 18.330 19.000 -0.069 0.000 0.822 250 A HN 0.566 nan 8.150 nan 0.000 0.443 251 D N -0.244 120.017 120.400 -0.231 0.000 2.117 251 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 251 D C 2.081 178.176 176.300 -0.340 0.000 0.987 251 D CA 1.527 55.379 54.000 -0.247 0.000 0.829 251 D CB -0.312 40.313 40.800 -0.290 0.000 0.961 251 D HN 0.228 nan 8.370 nan 0.000 0.460 252 V N 0.704 120.297 119.914 -0.535 0.000 2.427 252 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 252 V C 2.313 178.269 176.094 -0.229 0.000 1.051 252 V CA 1.528 63.560 62.300 -0.447 0.000 1.048 252 V CB -0.527 30.973 31.823 -0.539 0.000 0.666 252 V HN 0.200 nan 8.190 nan 0.000 0.456 253 H N 0.465 119.361 119.070 -0.290 0.000 2.389 253 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 253 H C 2.453 177.746 175.328 -0.058 0.000 1.081 253 H CA 2.034 58.027 56.048 -0.091 0.000 1.345 253 H CB -0.080 29.689 29.762 0.012 0.000 1.393 253 H HN 0.192 nan 8.280 nan 0.000 0.520 254 R N -0.330 120.117 120.500 -0.088 0.000 2.073 254 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 254 R C 1.786 178.060 176.300 -0.042 0.000 1.134 254 R CA 1.916 57.985 56.100 -0.051 0.000 0.952 254 R CB -0.471 29.882 30.300 0.088 0.000 0.850 254 R HN 0.377 nan 8.270 nan 0.000 0.433 255 T N 2.267 116.808 114.554 -0.021 0.000 2.684 255 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 255 T C 1.758 176.439 174.700 -0.032 0.000 1.036 255 T CA 1.478 63.591 62.100 0.022 0.000 1.148 255 T CB -0.318 68.576 68.868 0.044 0.000 0.863 255 T HN 0.191 nan 8.240 nan 0.000 0.436 256 L N 1.157 122.317 121.223 -0.105 0.000 1.989 256 L HA -0.050 4.290 4.340 -0.001 0.000 0.211 256 L C 2.447 179.206 176.870 -0.186 0.000 1.071 256 L CA 1.623 56.391 54.840 -0.119 0.000 0.749 256 L CB -0.755 41.240 42.059 -0.107 0.000 0.890 256 L HN 0.083 nan 8.230 nan 0.000 0.431 257 V N -1.300 118.406 119.914 -0.347 0.000 2.307 257 V HA -0.260 3.860 4.120 -0.001 0.000 0.245 257 V C 2.027 177.911 176.094 -0.350 0.000 1.045 257 V CA 1.753 63.790 62.300 -0.438 0.000 1.024 257 V CB -0.663 30.738 31.823 -0.704 0.000 0.651 257 V HN 0.465 nan 8.190 nan 0.000 0.449 258 Y N 0.091 120.332 120.300 -0.098 0.000 2.478 258 Y HA 0.513 5.063 4.550 -0.000 0.000 0.261 258 Y C 1.400 177.271 175.900 -0.048 0.000 1.127 258 Y CA 0.129 58.189 58.100 -0.066 0.000 1.288 258 Y CB -0.149 38.276 38.460 -0.059 0.000 1.084 258 Y HN 0.341 nan 8.280 nan 0.000 0.530 259 G N -0.416 108.441 108.800 0.094 0.000 2.796 259 G HA2 0.320 4.280 3.960 -0.001 0.000 0.571 259 G HA3 0.320 4.280 3.960 -0.001 0.000 0.571 259 G C 0.184 175.145 174.900 0.101 0.000 1.370 259 G CA -0.377 44.768 45.100 0.074 0.000 0.856 259 G HN 1.132 nan 8.290 nan 0.000 0.538 260 G N -1.247 107.626 108.800 0.121 0.000 2.337 260 G HA2 0.443 4.403 3.960 -0.001 0.000 0.197 260 G HA3 0.443 4.403 3.960 -0.001 0.000 0.197 260 G C -0.571 174.467 174.900 0.230 0.000 1.238 260 G CA 0.176 45.391 45.100 0.193 0.000 1.119 260 G HN 2.266 nan 8.290 nan 0.000 0.514 261 I N -0.525 120.213 120.570 0.281 0.000 2.722 261 I HA 0.751 4.920 4.170 -0.001 0.000 0.295 261 I C -1.581 174.693 176.117 0.261 0.000 1.161 261 I CA -1.210 60.233 61.300 0.239 0.000 1.032 261 I CB 1.866 40.008 38.000 0.237 0.000 1.244 261 I HN 0.808 nan 8.210 nan 0.000 0.421 262 F N 7.963 127.940 119.950 0.045 0.000 2.520 262 F HA 0.799 5.326 4.527 -0.001 0.000 0.322 262 F C -1.940 173.841 175.800 -0.032 0.000 1.103 262 F CA -0.630 57.397 58.000 0.045 0.000 0.926 262 F CB 1.458 40.488 39.000 0.051 0.000 1.154 262 F HN 0.189 nan 8.300 nan 0.000 0.453 263 L N 6.540 127.192 121.223 -0.951 0.000 2.422 263 L HA 0.444 4.783 4.340 -0.001 0.000 0.264 263 L C -1.658 174.701 176.870 -0.852 0.000 0.984 263 L CA -0.768 53.591 54.840 -0.802 0.000 0.819 263 L CB 1.951 43.645 42.059 -0.609 0.000 1.330 263 L HN 0.591 nan 8.230 nan 0.000 0.410 264 Y N 3.555 123.536 120.300 -0.532 0.000 2.516 264 Y HA 0.409 4.959 4.550 -0.000 0.000 0.329 264 Y C -2.679 173.130 175.900 -0.151 0.000 1.095 264 Y CA -2.032 55.921 58.100 -0.244 0.000 1.213 264 Y CB 1.038 39.452 38.460 -0.076 0.000 1.109 264 Y HN 0.392 nan 8.280 nan 0.000 0.630 265 P HA 0.484 nan 4.420 nan 0.000 0.279 265 P C -0.571 176.784 177.300 0.091 0.000 1.276 265 P CA -0.269 62.814 63.100 -0.029 0.000 0.801 265 P CB 1.741 33.352 31.700 -0.148 0.000 1.127 266 A N 1.103 123.971 122.820 0.079 0.000 2.256 266 A HA 0.681 5.001 4.320 -0.001 0.000 0.318 266 A C 0.069 177.711 177.584 0.096 0.000 1.103 266 A CA -0.315 51.777 52.037 0.092 0.000 0.860 266 A CB -0.057 18.991 19.000 0.080 0.000 1.182 266 A HN 0.820 nan 8.150 nan 0.000 0.501 267 N N -1.384 117.363 118.700 0.078 0.000 3.344 267 N HA 0.337 5.077 4.740 -0.001 0.000 0.296 267 N C 0.114 175.650 175.510 0.044 0.000 1.571 267 N CA -0.816 52.277 53.050 0.072 0.000 0.844 267 N CB 0.415 38.950 38.487 0.080 0.000 1.718 267 N HN 0.208 nan 8.380 nan 0.000 0.589 268 K N 0.666 121.085 120.400 0.033 0.000 2.097 268 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 268 K C 0.885 177.489 176.600 0.008 0.000 1.049 268 K CA 1.521 57.819 56.287 0.019 0.000 0.933 268 K CB -0.455 32.054 32.500 0.014 0.000 0.717 268 K HN 0.572 nan 8.250 nan 0.000 0.442 269 K N 0.598 120.994 120.400 -0.006 0.000 2.305 269 K HA 0.084 4.403 4.320 -0.001 0.000 0.199 269 K C 0.254 176.846 176.600 -0.013 0.000 1.047 269 K CA 0.369 56.645 56.287 -0.018 0.000 0.976 269 K CB 0.340 32.814 32.500 -0.044 0.000 0.765 269 K HN -0.108 nan 8.250 nan 0.000 0.474 270 S N 1.188 116.887 115.700 -0.001 0.000 2.158 270 S HA 0.220 4.689 4.470 -0.001 0.000 0.160 270 S C -2.310 172.308 174.600 0.031 0.000 1.693 270 S CA -0.993 57.215 58.200 0.013 0.000 1.251 270 S CB 1.232 64.442 63.200 0.017 0.000 1.153 270 S HN -0.051 nan 8.310 nan 0.000 0.439 271 P HA -0.071 nan 4.420 nan 0.000 0.219 271 P C 0.216 177.540 177.300 0.040 0.000 1.144 271 P CA 1.317 64.439 63.100 0.037 0.000 0.806 271 P CB 0.033 31.750 31.700 0.028 0.000 0.771 272 N N -2.066 116.653 118.700 0.032 0.000 2.241 272 N HA 0.359 5.099 4.740 -0.001 0.000 0.238 272 N C 0.427 175.952 175.510 0.026 0.000 1.244 272 N CA 0.417 53.482 53.050 0.026 0.000 0.880 272 N CB 0.946 39.440 38.487 0.013 0.000 1.179 272 N HN 0.048 nan 8.380 nan 0.000 0.513 273 G N 0.822 109.650 108.800 0.046 0.000 2.698 273 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.225 273 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.225 273 G C -0.001 174.912 174.900 0.022 0.000 1.345 273 G CA -0.304 44.837 45.100 0.068 0.000 0.871 273 G HN 0.152 nan 8.290 nan 0.000 0.540 274 K N -1.045 119.321 120.400 -0.056 0.000 2.367 274 K HA 0.324 4.644 4.320 -0.001 0.000 0.198 274 K C 1.311 177.777 176.600 -0.224 0.000 1.132 274 K CA -0.104 56.087 56.287 -0.160 0.000 0.941 274 K CB 0.089 32.443 32.500 -0.244 0.000 1.052 274 K HN 0.426 nan 8.250 nan 0.000 0.507 275 L N 2.537 123.571 121.223 -0.315 0.000 2.467 275 L HA 0.092 4.432 4.340 -0.001 0.000 0.270 275 L C 0.127 176.927 176.870 -0.117 0.000 1.205 275 L CA -0.271 54.455 54.840 -0.190 0.000 0.828 275 L CB 0.150 42.127 42.059 -0.136 0.000 1.101 275 L HN -0.036 nan 8.230 nan 0.000 0.479 276 R N 1.047 121.475 120.500 -0.121 0.000 2.404 276 R HA 0.182 4.522 4.340 -0.001 0.000 0.291 276 R C 0.591 176.716 176.300 -0.292 0.000 1.025 276 R CA -0.574 55.378 56.100 -0.247 0.000 0.991 276 R CB 0.744 30.782 30.300 -0.436 0.000 1.053 276 R HN 0.471 nan 8.270 nan 0.000 0.479 277 L N 2.969 124.041 121.223 -0.251 0.000 2.005 277 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 277 L C 1.383 178.145 176.870 -0.180 0.000 1.072 277 L CA 1.761 56.503 54.840 -0.164 0.000 0.744 277 L CB -0.436 41.563 42.059 -0.101 0.000 0.895 277 L HN 0.672 nan 8.230 nan 0.000 0.433 278 L N -0.924 120.128 121.223 -0.284 0.000 2.012 278 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 278 L C 2.248 179.097 176.870 -0.035 0.000 1.073 278 L CA 2.043 56.802 54.840 -0.136 0.000 0.748 278 L CB -0.765 41.237 42.059 -0.095 0.000 0.891 278 L HN 0.548 nan 8.230 nan 0.000 0.431 279 Y N -3.197 117.140 120.300 0.061 0.000 2.481 279 Y HA 0.327 4.876 4.550 -0.000 0.000 0.247 279 Y C 1.645 177.567 175.900 0.036 0.000 1.151 279 Y CA -0.533 57.599 58.100 0.054 0.000 1.238 279 Y CB -0.242 38.238 38.460 0.033 0.000 1.179 279 Y HN 0.080 nan 8.280 nan 0.000 0.524 280 E N -0.506 119.726 120.200 0.053 0.000 2.520 280 E HA 0.072 4.422 4.350 -0.001 0.000 0.201 280 E C 1.446 178.052 176.600 0.010 0.000 0.894 280 E CA 0.719 57.155 56.400 0.060 0.000 1.161 280 E CB -0.228 29.508 29.700 0.060 0.000 1.137 280 E HN 0.328 nan 8.360 nan 0.000 0.510 281 C N 1.366 120.656 119.300 -0.015 0.000 2.489 281 C HA -0.004 4.455 4.460 -0.001 0.000 0.279 281 C C 2.435 177.441 174.990 0.027 0.000 1.266 281 C CA 0.833 59.857 59.018 0.011 0.000 1.707 281 C CB -1.173 26.566 27.740 -0.002 0.000 2.059 281 C HN 0.454 nan 8.230 nan 0.000 0.481 282 N N 1.151 119.868 118.700 0.028 0.000 2.043 282 N HA -0.130 4.610 4.740 -0.001 0.000 0.193 282 N C -1.046 174.502 175.510 0.062 0.000 1.037 282 N CA 1.500 54.589 53.050 0.065 0.000 0.851 282 N CB -0.874 37.672 38.487 0.098 0.000 1.027 282 N HN 0.415 nan 8.380 nan 0.000 0.422 283 P HA -0.163 nan 4.420 nan 0.000 0.214 283 P C 1.198 178.528 177.300 0.049 0.000 1.163 283 P CA 1.327 64.418 63.100 -0.016 0.000 0.889 283 P CB 0.072 31.737 31.700 -0.059 0.000 0.790 284 M N -1.222 118.390 119.600 0.020 0.000 2.175 284 M HA -0.053 4.427 4.480 -0.001 0.000 0.264 284 M C 2.128 178.460 176.300 0.054 0.000 1.063 284 M CA 1.694 56.999 55.300 0.008 0.000 1.119 284 M CB -2.092 30.469 32.600 -0.066 0.000 1.377 284 M HN -0.113 nan 8.290 nan 0.000 0.415 285 A N -0.701 122.163 122.820 0.073 0.000 1.877 285 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 285 A C 2.198 179.848 177.584 0.109 0.000 1.186 285 A CA 1.506 53.592 52.037 0.082 0.000 0.620 285 A CB -1.191 17.859 19.000 0.084 0.000 0.822 285 A HN 0.481 nan 8.150 nan 0.000 0.443 286 Y N 0.779 121.083 120.300 0.006 0.000 2.128 286 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 286 Y C 2.416 178.320 175.900 0.007 0.000 1.154 286 Y CA 2.070 60.173 58.100 0.005 0.000 1.149 286 Y CB -0.432 38.018 38.460 -0.016 0.000 0.976 286 Y HN 0.073 nan 8.280 nan 0.000 0.505 287 V N 0.189 120.181 119.914 0.130 0.000 2.287 287 V HA -0.402 3.718 4.120 -0.001 0.000 0.248 287 V C 2.484 178.567 176.094 -0.018 0.000 1.053 287 V CA 2.151 64.481 62.300 0.051 0.000 1.027 287 V CB -0.729 31.186 31.823 0.153 0.000 0.646 287 V HN 0.440 nan 8.190 nan 0.000 0.447 288 M N -0.463 119.142 119.600 0.008 0.000 2.065 288 M HA -0.193 4.286 4.480 -0.001 0.000 0.259 288 M C 2.266 178.543 176.300 -0.039 0.000 1.069 288 M CA 1.815 57.112 55.300 -0.005 0.000 1.110 288 M CB -1.187 31.422 32.600 0.015 0.000 1.328 288 M HN 0.460 nan 8.290 nan 0.000 0.405 289 E N -0.205 119.957 120.200 -0.062 0.000 2.085 289 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 289 E C 1.982 178.506 176.600 -0.127 0.000 0.994 289 E CA 1.208 57.558 56.400 -0.082 0.000 0.801 289 E CB -0.126 29.526 29.700 -0.080 0.000 0.743 289 E HN 0.294 nan 8.360 nan 0.000 0.453 290 K N 0.285 120.554 120.400 -0.218 0.000 2.283 290 K HA -0.026 4.294 4.320 -0.001 0.000 0.202 290 K C 1.418 177.951 176.600 -0.111 0.000 1.048 290 K CA 0.857 57.017 56.287 -0.212 0.000 0.948 290 K CB 0.130 32.427 32.500 -0.337 0.000 0.742 290 K HN 0.056 nan 8.250 nan 0.000 0.458 291 A N -0.807 121.963 122.820 -0.083 0.000 2.307 291 A HA 0.362 4.682 4.320 -0.001 0.000 0.218 291 A C 1.141 178.704 177.584 -0.035 0.000 1.228 291 A CA 0.499 52.506 52.037 -0.050 0.000 0.857 291 A CB -0.280 18.699 19.000 -0.035 0.000 0.897 291 A HN 0.302 nan 8.150 nan 0.000 0.495 292 G N -1.836 106.942 108.800 -0.037 0.000 2.132 292 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.234 292 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.234 292 G C 0.653 175.549 174.900 -0.007 0.000 0.989 292 G CA 0.333 45.422 45.100 -0.020 0.000 0.676 292 G HN 1.322 nan 8.290 nan 0.000 0.522 293 G N -1.220 107.575 108.800 -0.008 0.000 2.642 293 G HA2 0.816 4.776 3.960 -0.001 0.000 0.291 293 G HA3 0.816 4.776 3.960 -0.001 0.000 0.291 293 G C -0.163 174.743 174.900 0.010 0.000 1.345 293 G CA -0.839 44.266 45.100 0.009 0.000 1.043 293 G HN 0.393 nan 8.290 nan 0.000 0.528 294 M N -0.690 118.923 119.600 0.022 0.000 2.619 294 M HA 0.634 5.113 4.480 -0.001 0.000 0.297 294 M C -0.846 175.468 176.300 0.023 0.000 1.229 294 M CA -0.865 54.447 55.300 0.020 0.000 0.860 294 M CB 2.885 35.499 32.600 0.024 0.000 1.741 294 M HN 0.621 nan 8.290 nan 0.000 0.462 295 A N 1.349 124.180 122.820 0.019 0.000 2.530 295 A HA 0.657 4.976 4.320 -0.001 0.000 0.279 295 A C -0.899 176.688 177.584 0.005 0.000 1.109 295 A CA -0.522 51.527 52.037 0.020 0.000 0.763 295 A CB 1.424 20.445 19.000 0.036 0.000 1.257 295 A HN 0.720 nan 8.150 nan 0.000 0.424 296 T N 0.202 114.744 114.554 -0.020 0.000 2.924 296 T HA 0.602 4.952 4.350 -0.001 0.000 0.291 296 T C 1.219 175.878 174.700 -0.069 0.000 1.045 296 T CA 0.471 62.548 62.100 -0.038 0.000 1.015 296 T CB 1.422 70.265 68.868 -0.042 0.000 1.103 296 T HN 1.089 nan 8.240 nan 0.000 0.496 297 T N -0.628 113.879 114.554 -0.078 0.000 3.060 297 T HA 0.439 4.789 4.350 -0.001 0.000 0.249 297 T C 1.548 176.140 174.700 -0.180 0.000 1.079 297 T CA 0.909 62.957 62.100 -0.088 0.000 1.013 297 T CB 0.058 68.899 68.868 -0.045 0.000 0.975 297 T HN 1.332 nan 8.240 nan 0.000 0.518 298 G N 1.843 110.479 108.800 -0.273 0.000 2.397 298 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.211 298 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.211 298 G C 0.969 175.536 174.900 -0.556 0.000 1.077 298 G CA 0.224 44.888 45.100 -0.728 0.000 0.649 298 G HN 0.496 nan 8.290 nan 0.000 0.511 299 K N 0.987 121.277 120.400 -0.183 0.000 2.308 299 K HA 0.298 4.618 4.320 -0.001 0.000 0.197 299 K C 0.825 177.430 176.600 0.009 0.000 1.049 299 K CA 1.124 57.423 56.287 0.020 0.000 0.991 299 K CB 0.437 32.983 32.500 0.078 0.000 0.836 299 K HN 0.724 nan 8.250 nan 0.000 0.500 300 E N -0.499 119.689 120.200 -0.021 0.000 2.422 300 E HA 0.380 4.729 4.350 -0.001 0.000 0.280 300 E C -1.648 174.947 176.600 -0.007 0.000 1.091 300 E CA -0.983 55.415 56.400 -0.002 0.000 0.849 300 E CB 0.836 30.543 29.700 0.012 0.000 1.353 300 E HN -0.066 nan 8.360 nan 0.000 0.449 301 A N 1.333 124.157 122.820 0.007 0.000 2.520 301 A HA 0.257 4.576 4.320 -0.001 0.000 0.245 301 A C 1.272 178.867 177.584 0.019 0.000 1.072 301 A CA -0.021 52.024 52.037 0.014 0.000 0.761 301 A CB 0.399 19.414 19.000 0.025 0.000 1.004 301 A HN 0.501 nan 8.150 nan 0.000 0.499 302 V N 3.503 123.429 119.914 0.020 0.000 2.278 302 V HA -0.303 3.816 4.120 -0.001 0.000 0.251 302 V C 2.381 178.502 176.094 0.045 0.000 1.062 302 V CA 2.460 64.775 62.300 0.026 0.000 1.038 302 V CB -0.937 30.906 31.823 0.033 0.000 0.646 302 V HN 0.845 nan 8.190 nan 0.000 0.447 303 L N -0.279 120.982 121.223 0.064 0.000 2.353 303 L HA -0.160 4.179 4.340 -0.001 0.000 0.220 303 L C 1.921 178.835 176.870 0.073 0.000 1.133 303 L CA 1.149 56.044 54.840 0.091 0.000 0.798 303 L CB -0.586 41.544 42.059 0.120 0.000 0.922 303 L HN 0.384 nan 8.230 nan 0.000 0.445 304 D N -0.673 119.757 120.400 0.049 0.000 2.354 304 D HA 0.044 4.684 4.640 -0.001 0.000 0.209 304 D C 0.720 177.034 176.300 0.024 0.000 1.015 304 D CA 0.268 54.291 54.000 0.038 0.000 0.867 304 D CB 0.420 41.239 40.800 0.032 0.000 0.933 304 D HN 0.008 nan 8.370 nan 0.000 0.520 305 V N 2.373 122.299 119.914 0.021 0.000 2.540 305 V HA -0.034 4.086 4.120 -0.001 0.000 0.297 305 V C 0.797 176.891 176.094 -0.000 0.000 1.024 305 V CA 0.146 62.452 62.300 0.009 0.000 1.105 305 V CB 0.796 32.621 31.823 0.004 0.000 0.938 305 V HN 0.005 nan 8.190 nan 0.000 0.482 306 I N 8.594 129.159 120.570 -0.008 0.000 2.297 306 I HA 0.288 4.457 4.170 -0.001 0.000 0.291 306 I C -1.679 174.420 176.117 -0.029 0.000 1.033 306 I CA -1.680 59.607 61.300 -0.022 0.000 1.253 306 I CB 1.483 39.471 38.000 -0.020 0.000 1.396 306 I HN 0.495 nan 8.210 nan 0.000 0.476 307 P HA 0.098 nan 4.420 nan 0.000 0.272 307 P C 0.282 177.555 177.300 -0.045 0.000 1.223 307 P CA -0.038 63.034 63.100 -0.048 0.000 0.784 307 P CB 1.212 32.873 31.700 -0.064 0.000 0.923 308 T N -3.366 111.165 114.554 -0.038 0.000 2.969 308 T HA 0.173 4.523 4.350 -0.001 0.000 0.258 308 T C -0.064 174.617 174.700 -0.032 0.000 0.962 308 T CA -0.006 62.075 62.100 -0.031 0.000 0.903 308 T CB -0.043 68.814 68.868 -0.019 0.000 1.177 308 T HN 0.436 nan 8.240 nan 0.000 0.511 309 D N 1.059 121.437 120.400 -0.038 0.000 2.863 309 D HA 0.353 4.993 4.640 -0.001 0.000 0.245 309 D C 1.271 177.526 176.300 -0.075 0.000 1.211 309 D CA -0.945 53.029 54.000 -0.042 0.000 0.888 309 D CB 1.404 42.196 40.800 -0.014 0.000 1.483 309 D HN 0.267 nan 8.370 nan 0.000 0.533 310 I N 1.154 121.645 120.570 -0.132 0.000 2.399 310 I HA -0.161 4.009 4.170 -0.001 0.000 0.254 310 I C 0.412 176.413 176.117 -0.194 0.000 1.146 310 I CA 1.224 62.407 61.300 -0.194 0.000 1.412 310 I CB -0.177 37.644 38.000 -0.298 0.000 1.076 310 I HN 0.337 nan 8.210 nan 0.000 0.432 311 H N 2.018 121.089 119.070 0.002 0.000 2.505 311 H HA 0.239 4.794 4.556 -0.001 0.000 0.286 311 H C 0.346 175.636 175.328 -0.064 0.000 1.072 311 H CA -0.312 55.737 56.048 0.002 0.000 1.141 311 H CB -0.223 29.570 29.762 0.051 0.000 1.550 311 H HN 0.642 nan 8.280 nan 0.000 0.547 312 Q N 1.209 121.014 119.800 0.007 0.000 2.392 312 Q HA 0.165 4.505 4.340 -0.001 0.000 0.262 312 Q C -0.323 175.644 176.000 -0.055 0.000 1.003 312 Q CA -0.159 55.634 55.803 -0.016 0.000 0.888 312 Q CB 1.296 30.018 28.738 -0.027 0.000 1.260 312 Q HN 0.204 nan 8.270 nan 0.000 0.435 313 R N 0.853 121.331 120.500 -0.036 0.000 2.546 313 R HA 0.754 5.093 4.340 -0.001 0.000 0.266 313 R C -0.891 175.384 176.300 -0.042 0.000 1.086 313 R CA -0.179 55.891 56.100 -0.049 0.000 1.160 313 R CB 1.276 31.557 30.300 -0.031 0.000 1.138 313 R HN 0.791 nan 8.270 nan 0.000 0.567 314 A N 1.572 124.367 122.820 -0.040 0.000 2.532 314 A HA 0.425 4.745 4.320 -0.001 0.000 0.296 314 A C -2.701 174.880 177.584 -0.005 0.000 1.058 314 A CA -1.520 50.505 52.037 -0.021 0.000 0.729 314 A CB 1.544 20.527 19.000 -0.028 0.000 1.285 314 A HN 0.481 nan 8.150 nan 0.000 0.396 315 P HA 0.415 nan 4.420 nan 0.000 0.274 315 P C -0.592 176.706 177.300 -0.003 0.000 1.231 315 P CA -0.099 63.012 63.100 0.019 0.000 0.790 315 P CB 1.722 33.429 31.700 0.013 0.000 0.951 316 V N 3.526 123.437 119.914 -0.004 0.000 2.817 316 V HA 0.484 4.604 4.120 -0.001 0.000 0.303 316 V C -1.490 174.541 176.094 -0.105 0.000 1.151 316 V CA -0.714 61.577 62.300 -0.014 0.000 0.929 316 V CB 1.733 33.604 31.823 0.081 0.000 1.030 316 V HN 0.249 nan 8.190 nan 0.000 0.427 317 I N 7.993 128.469 120.570 -0.156 0.000 2.439 317 I HA 0.733 4.903 4.170 -0.001 0.000 0.285 317 I C -0.570 175.489 176.117 -0.097 0.000 1.021 317 I CA -0.238 60.896 61.300 -0.276 0.000 1.091 317 I CB 1.657 39.309 38.000 -0.580 0.000 1.242 317 I HN 0.698 nan 8.210 nan 0.000 0.439 318 L N 4.016 125.247 121.223 0.014 0.000 2.403 318 L HA 1.178 5.518 4.340 -0.001 0.000 0.253 318 L C 0.098 177.028 176.870 0.099 0.000 1.045 318 L CA -0.420 54.461 54.840 0.068 0.000 0.845 318 L CB 1.521 43.645 42.059 0.108 0.000 1.447 318 L HN 0.781 nan 8.230 nan 0.000 0.411 319 G N -0.766 108.081 108.800 0.078 0.000 2.236 319 G HA2 0.119 4.079 3.960 -0.001 0.000 0.231 319 G HA3 0.119 4.079 3.960 -0.001 0.000 0.231 319 G C -1.033 173.911 174.900 0.073 0.000 1.334 319 G CA -0.399 44.753 45.100 0.087 0.000 1.137 319 G HN 0.874 nan 8.290 nan 0.000 0.482 320 S N 3.313 119.067 115.700 0.091 0.000 2.558 320 S HA 0.299 4.769 4.470 -0.001 0.000 0.293 320 S C -0.524 174.126 174.600 0.084 0.000 1.292 320 S CA 0.224 58.475 58.200 0.085 0.000 1.063 320 S CB 1.535 64.800 63.200 0.108 0.000 0.831 320 S HN 0.589 nan 8.310 nan 0.000 0.499 321 P HA -0.170 nan 4.420 nan 0.000 0.214 321 P C 0.651 177.997 177.300 0.077 0.000 1.163 321 P CA 1.294 64.430 63.100 0.059 0.000 0.883 321 P CB 0.063 31.788 31.700 0.043 0.000 0.788 322 D N -0.336 120.116 120.400 0.087 0.000 2.221 322 D HA -0.135 4.505 4.640 -0.001 0.000 0.204 322 D C 1.703 178.087 176.300 0.141 0.000 0.982 322 D CA 0.984 55.046 54.000 0.103 0.000 0.857 322 D CB -0.617 40.245 40.800 0.103 0.000 0.934 322 D HN 0.214 nan 8.370 nan 0.000 0.475 323 D N -0.301 120.200 120.400 0.169 0.000 2.137 323 D HA -0.050 4.590 4.640 -0.001 0.000 0.202 323 D C 2.288 178.687 176.300 0.164 0.000 0.970 323 D CA 0.332 54.470 54.000 0.229 0.000 0.837 323 D CB -0.003 40.969 40.800 0.286 0.000 0.981 323 D HN 0.061 nan 8.370 nan 0.000 0.475 324 V N 1.324 121.299 119.914 0.102 0.000 2.358 324 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 324 V C 2.479 178.624 176.094 0.086 0.000 1.047 324 V CA 0.921 63.256 62.300 0.058 0.000 1.035 324 V CB -0.270 31.575 31.823 0.038 0.000 0.658 324 V HN 0.139 nan 8.190 nan 0.000 0.452 325 L N 0.067 121.339 121.223 0.082 0.000 2.079 325 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 325 L C 2.453 179.369 176.870 0.077 0.000 1.081 325 L CA 1.982 56.864 54.840 0.070 0.000 0.752 325 L CB -1.018 41.080 42.059 0.064 0.000 0.896 325 L HN 0.469 nan 8.230 nan 0.000 0.433 326 E N -1.471 118.801 120.200 0.120 0.000 2.106 326 E HA -0.276 4.073 4.350 -0.001 0.000 0.192 326 E C 2.246 178.922 176.600 0.126 0.000 0.984 326 E CA 0.970 57.463 56.400 0.155 0.000 0.806 326 E CB -0.188 29.664 29.700 0.254 0.000 0.750 326 E HN 0.380 nan 8.360 nan 0.000 0.458 327 F N 1.283 121.155 119.950 -0.131 0.000 2.102 327 F HA -0.158 4.368 4.527 -0.000 0.000 0.298 327 F C 1.896 177.626 175.800 -0.117 0.000 1.105 327 F CA 1.299 59.063 58.000 -0.393 0.000 1.239 327 F CB -0.254 38.320 39.000 -0.710 0.000 0.991 327 F HN -0.003 nan 8.300 nan 0.000 0.474 328 L N 0.379 121.534 121.223 -0.113 0.000 2.127 328 L HA -0.262 4.077 4.340 -0.001 0.000 0.211 328 L C 2.566 179.395 176.870 -0.069 0.000 1.089 328 L CA 1.887 56.671 54.840 -0.093 0.000 0.757 328 L CB -0.734 41.331 42.059 0.010 0.000 0.899 328 L HN 0.198 nan 8.230 nan 0.000 0.434 329 K N 0.155 120.526 120.400 -0.048 0.000 2.026 329 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 329 K C 1.915 178.488 176.600 -0.044 0.000 1.048 329 K CA 1.562 57.836 56.287 -0.021 0.000 0.929 329 K CB -0.011 32.495 32.500 0.010 0.000 0.713 329 K HN 0.085 nan 8.250 nan 0.000 0.439 330 V N 0.613 120.474 119.914 -0.089 0.000 2.427 330 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 330 V C 2.130 178.172 176.094 -0.087 0.000 1.051 330 V CA 1.700 63.961 62.300 -0.065 0.000 1.048 330 V CB -0.730 31.053 31.823 -0.068 0.000 0.666 330 V HN 0.365 nan 8.190 nan 0.000 0.456 331 Y N 1.611 121.643 120.300 -0.447 0.000 2.181 331 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 331 Y C 2.614 178.438 175.900 -0.126 0.000 1.146 331 Y CA 2.273 60.146 58.100 -0.379 0.000 1.164 331 Y CB -0.136 38.026 38.460 -0.497 0.000 0.982 331 Y HN 0.341 nan 8.280 nan 0.000 0.515 332 E N 0.978 121.160 120.200 -0.029 0.000 2.077 332 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 332 E C 2.173 178.716 176.600 -0.095 0.000 0.989 332 E CA 1.831 58.201 56.400 -0.050 0.000 0.800 332 E CB -0.443 29.259 29.700 0.002 0.000 0.746 332 E HN 0.473 nan 8.360 nan 0.000 0.452 333 K N -0.784 119.570 120.400 -0.078 0.000 2.160 333 K HA -0.201 4.118 4.320 -0.001 0.000 0.206 333 K C 0.648 177.106 176.600 -0.236 0.000 1.047 333 K CA 1.589 57.796 56.287 -0.133 0.000 0.930 333 K CB -0.239 32.189 32.500 -0.120 0.000 0.720 333 K HN 0.285 nan 8.250 nan 0.000 0.450 334 H N -0.444 118.502 119.070 -0.207 0.000 2.524 334 H HA 0.294 4.850 4.556 -0.000 0.000 0.299 334 H C -0.626 174.540 175.328 -0.270 0.000 1.074 334 H CA -0.364 55.552 56.048 -0.219 0.000 1.115 334 H CB 0.710 30.329 29.762 -0.237 0.000 1.522 334 H HN -0.009 nan 8.280 nan 0.000 0.543 335 S N 0.000 115.599 115.700 -0.168 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 335 S CA 0.000 58.101 58.200 -0.165 0.000 1.107 335 S CB 0.000 63.066 63.200 -0.223 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517