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 1rxs_1_m DATA FIRST_RESID 3004 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 3004 S HA 0.000 nan 4.470 nan 0.000 0.327 3004 S C 0.000 174.601 174.600 0.002 0.000 1.055 3004 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 3004 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 3005 D N 1.594 121.999 120.400 0.008 0.000 2.349 3005 D HA 0.166 4.806 4.640 -0.000 0.000 0.215 3005 D C 0.818 177.136 176.300 0.029 0.000 1.016 3005 D CA 1.186 55.196 54.000 0.018 0.000 0.870 3005 D CB 0.633 41.444 40.800 0.017 0.000 0.917 3005 D HN 0.600 nan 8.370 nan 0.000 0.524 3006 V N -2.394 117.537 119.914 0.028 0.000 2.876 3006 V HA 0.351 4.471 4.120 -0.000 0.000 0.312 3006 V C 0.795 176.922 176.094 0.054 0.000 1.085 3006 V CA -1.029 61.302 62.300 0.052 0.000 0.945 3006 V CB 1.790 33.637 31.823 0.041 0.000 1.017 3006 V HN -0.203 nan 8.190 nan 0.000 0.428 3007 F N 1.912 121.806 119.950 -0.094 0.000 2.134 3007 F HA 0.011 4.538 4.527 0.000 0.000 0.299 3007 F C 1.936 177.538 175.800 -0.329 0.000 1.097 3007 F CA 2.633 60.493 58.000 -0.234 0.000 1.264 3007 F CB -0.213 38.594 39.000 -0.321 0.000 1.001 3007 F HN 0.855 nan 8.300 nan 0.000 0.479 3008 H N -1.240 117.732 119.070 -0.162 0.000 2.439 3008 H HA 0.216 4.772 4.556 -0.000 0.000 0.299 3008 H C 2.058 177.291 175.328 -0.159 0.000 1.033 3008 H CA 1.142 57.049 56.048 -0.236 0.000 1.348 3008 H CB -0.214 29.458 29.762 -0.150 0.000 1.449 3008 H HN 0.140 nan 8.280 nan 0.000 0.544 3009 L N -0.246 120.961 121.223 -0.027 0.000 2.395 3009 L HA 0.147 4.487 4.340 -0.000 0.000 0.218 3009 L C 1.052 177.994 176.870 0.120 0.000 1.130 3009 L CA 0.541 55.408 54.840 0.045 0.000 0.826 3009 L CB -0.332 41.718 42.059 -0.016 0.000 0.941 3009 L HN 0.488 nan 8.230 nan 0.000 0.451 3010 G N 1.540 110.312 108.800 -0.046 0.000 2.314 3010 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.292 3010 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.292 3010 G C -0.248 174.689 174.900 0.061 0.000 1.059 3010 G CA 0.141 45.211 45.100 -0.050 0.000 0.982 3010 G HN 0.260 nan 8.290 nan 0.000 0.505 3011 L N -0.243 120.999 121.223 0.031 0.000 2.354 3011 L HA 0.841 5.181 4.340 -0.000 0.000 0.264 3011 L C 0.679 177.559 176.870 0.017 0.000 1.008 3011 L CA -0.651 54.208 54.840 0.031 0.000 0.819 3011 L CB 2.478 44.559 42.059 0.037 0.000 1.339 3011 L HN 0.360 nan 8.230 nan 0.000 0.420 3012 T N -3.351 111.211 114.554 0.013 0.000 2.918 3012 T HA 0.288 4.638 4.350 -0.000 0.000 0.286 3012 T C 0.679 175.385 174.700 0.010 0.000 1.026 3012 T CA -0.849 61.257 62.100 0.010 0.000 1.031 3012 T CB 2.090 70.962 68.868 0.006 0.000 1.046 3012 T HN 0.596 nan 8.240 nan 0.000 0.479 3013 K N 0.803 121.209 120.400 0.010 0.000 2.113 3013 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 3013 K C 1.869 178.471 176.600 0.004 0.000 1.047 3013 K CA 1.384 57.676 56.287 0.009 0.000 0.928 3013 K CB -0.276 32.230 32.500 0.009 0.000 0.716 3013 K HN 0.678 nan 8.250 nan 0.000 0.446 3014 N N 1.054 119.755 118.700 0.002 0.000 2.244 3014 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 3014 N C 1.009 176.517 175.510 -0.003 0.000 1.016 3014 N CA 1.078 54.128 53.050 -0.001 0.000 0.866 3014 N CB -0.023 38.463 38.487 -0.002 0.000 0.980 3014 N HN 0.206 nan 8.380 nan 0.000 0.430 3015 D N 0.629 121.028 120.400 -0.003 0.000 2.221 3015 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 3015 D C 1.681 177.979 176.300 -0.004 0.000 0.982 3015 D CA 0.542 54.538 54.000 -0.007 0.000 0.857 3015 D CB 0.038 40.836 40.800 -0.005 0.000 0.934 3015 D HN 0.246 nan 8.370 nan 0.000 0.475 3016 L N 0.488 121.711 121.223 -0.000 0.000 2.418 3016 L HA 0.029 4.369 4.340 -0.000 0.000 0.218 3016 L C 0.720 177.588 176.870 -0.004 0.000 1.125 3016 L CA 0.509 55.348 54.840 -0.001 0.000 0.835 3016 L CB -0.243 41.815 42.059 -0.002 0.000 0.953 3016 L HN -0.008 nan 8.230 nan 0.000 0.454 3017 Q N -0.291 119.507 119.800 -0.004 0.000 2.435 3017 Q HA -0.297 4.043 4.340 -0.000 0.000 0.286 3017 Q C 1.148 177.144 176.000 -0.006 0.000 1.229 3017 Q CA 0.552 56.352 55.803 -0.004 0.000 0.884 3017 Q CB -2.428 26.308 28.738 -0.004 0.000 1.245 3017 Q HN 0.625 nan 8.270 nan 0.000 0.488 3018 G N -1.594 107.201 108.800 -0.007 0.000 2.159 3018 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.256 3018 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.256 3018 G C 0.342 175.232 174.900 -0.017 0.000 0.977 3018 G CA 0.323 45.417 45.100 -0.010 0.000 0.652 3018 G HN 1.213 nan 8.290 nan 0.000 0.531 3019 A N 0.164 122.971 122.820 -0.021 0.000 2.531 3019 A HA 0.587 4.907 4.320 -0.000 0.000 0.236 3019 A C 1.467 179.019 177.584 -0.053 0.000 1.062 3019 A CA 1.859 53.876 52.037 -0.034 0.000 0.760 3019 A CB 0.226 19.207 19.000 -0.032 0.000 0.995 3019 A HN 1.698 nan 8.150 nan 0.000 0.501 3020 T N -0.142 114.368 114.554 -0.072 0.000 3.058 3020 T HA 0.414 4.764 4.350 -0.000 0.000 0.278 3020 T C 0.001 174.600 174.700 -0.169 0.000 0.974 3020 T CA 0.076 62.116 62.100 -0.099 0.000 0.893 3020 T CB -0.548 68.282 68.868 -0.063 0.000 1.138 3020 T HN 0.621 nan 8.240 nan 0.000 0.529 3021 L N 1.497 122.620 121.223 -0.167 0.000 2.381 3021 L HA 0.899 5.239 4.340 -0.000 0.000 0.268 3021 L C -1.510 175.229 176.870 -0.218 0.000 0.997 3021 L CA -0.969 53.743 54.840 -0.213 0.000 0.818 3021 L CB 1.914 43.898 42.059 -0.125 0.000 1.310 3021 L HN 0.210 nan 8.230 nan 0.000 0.416 3022 A N 5.374 128.013 122.820 -0.302 0.000 2.393 3022 A HA 0.704 5.024 4.320 -0.000 0.000 0.306 3022 A C -1.037 176.507 177.584 -0.067 0.000 1.050 3022 A CA -0.561 51.373 52.037 -0.171 0.000 0.724 3022 A CB 1.170 20.059 19.000 -0.186 0.000 1.248 3022 A HN 0.669 nan 8.150 nan 0.000 0.424 3023 I N 2.301 122.868 120.570 -0.004 0.000 2.342 3023 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 3023 I C -0.148 176.012 176.117 0.072 0.000 1.010 3023 I CA -0.557 60.761 61.300 0.031 0.000 1.308 3023 I CB 1.666 39.675 38.000 0.014 0.000 1.400 3023 I HN 0.449 nan 8.210 nan 0.000 0.488 3024 V N 5.714 125.688 119.914 0.100 0.000 2.289 3024 V HA 0.512 4.632 4.120 -0.000 0.000 0.272 3024 V C -2.518 173.627 176.094 0.084 0.000 1.026 3024 V CA -1.867 60.506 62.300 0.121 0.000 0.807 3024 V CB 0.427 32.360 31.823 0.184 0.000 1.044 3024 V HN 0.467 nan 8.190 nan 0.000 0.443 3025 P HA 0.332 nan 4.420 nan 0.000 0.277 3025 P C 0.959 178.288 177.300 0.048 0.000 1.271 3025 P CA 0.251 63.377 63.100 0.043 0.000 0.795 3025 P CB 1.713 33.426 31.700 0.023 0.000 1.101 3026 G N -0.664 108.154 108.800 0.030 0.000 2.411 3026 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.213 3026 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.213 3026 G C 0.214 175.118 174.900 0.006 0.000 1.166 3026 G CA 0.493 45.606 45.100 0.022 0.000 0.802 3026 G HN 0.542 nan 8.290 nan 0.000 0.533 3027 D N 0.334 120.733 120.400 -0.002 0.000 2.274 3027 D HA 0.273 4.913 4.640 -0.000 0.000 0.239 3027 D C -1.207 175.088 176.300 -0.009 0.000 1.104 3027 D CA -2.563 51.426 54.000 -0.017 0.000 0.840 3027 D CB 2.129 42.915 40.800 -0.023 0.000 1.100 3027 D HN -0.051 nan 8.370 nan 0.000 0.477 3028 P HA -0.158 nan 4.420 nan 0.000 0.217 3028 P C 0.482 177.789 177.300 0.011 0.000 1.148 3028 P CA 1.049 64.157 63.100 0.014 0.000 0.834 3028 P CB 0.401 32.099 31.700 -0.005 0.000 0.783 3029 D N -0.959 119.434 120.400 -0.012 0.000 2.347 3029 D HA -0.041 4.599 4.640 -0.000 0.000 0.215 3029 D C 1.713 177.981 176.300 -0.054 0.000 0.976 3029 D CA 0.549 54.535 54.000 -0.023 0.000 0.884 3029 D CB 0.050 40.836 40.800 -0.023 0.000 0.915 3029 D HN 0.222 nan 8.370 nan 0.000 0.526 3030 R N 0.321 120.789 120.500 -0.053 0.000 2.312 3030 R HA 0.107 4.447 4.340 -0.000 0.000 0.205 3030 R C 2.133 178.365 176.300 -0.114 0.000 0.904 3030 R CA 0.034 56.088 56.100 -0.076 0.000 1.052 3030 R CB -0.109 30.163 30.300 -0.047 0.000 1.014 3030 R HN 0.082 nan 8.270 nan 0.000 0.503 3031 V N 1.633 121.482 119.914 -0.107 0.000 2.295 3031 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 3031 V C 2.505 178.350 176.094 -0.416 0.000 1.049 3031 V CA 2.214 64.430 62.300 -0.141 0.000 1.024 3031 V CB -0.433 31.394 31.823 0.006 0.000 0.648 3031 V HN 0.368 nan 8.190 nan 0.000 0.447 3032 E N 0.262 120.072 120.200 -0.651 0.000 2.085 3032 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 3032 E C 2.179 178.364 176.600 -0.692 0.000 0.994 3032 E CA 1.652 57.332 56.400 -1.199 0.000 0.801 3032 E CB -0.073 29.087 29.700 -0.901 0.000 0.743 3032 E HN 0.522 nan 8.360 nan 0.000 0.453 3033 K N 0.088 120.258 120.400 -0.384 0.000 2.097 3033 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 3033 K C 1.991 178.475 176.600 -0.194 0.000 1.050 3033 K CA 1.203 57.346 56.287 -0.240 0.000 0.938 3033 K CB -0.003 32.405 32.500 -0.152 0.000 0.718 3033 K HN 0.219 nan 8.250 nan 0.000 0.442 3034 I N 0.069 120.528 120.570 -0.186 0.000 2.286 3034 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 3034 I C 2.227 178.267 176.117 -0.128 0.000 1.104 3034 I CA 0.946 62.171 61.300 -0.124 0.000 1.397 3034 I CB -0.237 37.712 38.000 -0.085 0.000 1.072 3034 I HN 0.116 nan 8.210 nan 0.000 0.417 3035 A N 0.751 123.456 122.820 -0.191 0.000 1.969 3035 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 3035 A C 2.408 179.928 177.584 -0.106 0.000 1.169 3035 A CA 1.560 53.524 52.037 -0.121 0.000 0.635 3035 A CB -0.673 18.252 19.000 -0.125 0.000 0.810 3035 A HN 0.413 nan 8.150 nan 0.000 0.445 3036 A N -1.245 121.462 122.820 -0.188 0.000 2.209 3036 A HA 0.211 4.531 4.320 -0.000 0.000 0.212 3036 A C 1.678 179.221 177.584 -0.068 0.000 1.158 3036 A CA 0.942 52.905 52.037 -0.123 0.000 0.742 3036 A CB -0.328 18.572 19.000 -0.166 0.000 0.790 3036 A HN 0.362 nan 8.150 nan 0.000 0.472 3037 L N -1.235 119.948 121.223 -0.067 0.000 2.446 3037 L HA 0.228 4.568 4.340 -0.000 0.000 0.219 3037 L C 1.324 178.177 176.870 -0.028 0.000 1.116 3037 L CA 0.976 55.788 54.840 -0.046 0.000 0.844 3037 L CB -0.406 41.623 42.059 -0.050 0.000 0.970 3037 L HN 0.395 nan 8.230 nan 0.000 0.457 3038 M N -1.900 117.689 119.600 -0.019 0.000 2.634 3038 M HA 0.261 4.741 4.480 -0.000 0.000 0.251 3038 M C -0.462 175.845 176.300 0.011 0.000 1.092 3038 M CA -0.774 54.524 55.300 -0.003 0.000 1.015 3038 M CB 0.546 33.148 32.600 0.004 0.000 1.427 3038 M HN -0.234 nan 8.290 nan 0.000 0.580 3039 D N 0.954 121.366 120.400 0.019 0.000 2.229 3039 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 3039 D C -0.457 175.869 176.300 0.043 0.000 1.027 3039 D CA -0.105 53.910 54.000 0.025 0.000 0.923 3039 D CB 1.004 41.814 40.800 0.016 0.000 1.174 3039 D HN 0.350 nan 8.370 nan 0.000 0.443 3040 K N 0.068 120.496 120.400 0.047 0.000 3.278 3040 K HA -0.117 4.203 4.320 -0.000 0.000 0.270 3040 K C -2.375 174.283 176.600 0.096 0.000 0.955 3040 K CA 0.211 56.532 56.287 0.058 0.000 0.723 3040 K CB -1.710 30.813 32.500 0.037 0.000 1.382 3040 K HN 0.421 nan 8.250 nan 0.000 0.461 3041 P HA 0.211 nan 4.420 nan 0.000 0.276 3041 P C -0.224 177.271 177.300 0.325 0.000 1.235 3041 P CA -0.177 63.098 63.100 0.292 0.000 0.772 3041 P CB 1.066 32.950 31.700 0.308 0.000 0.871 3042 V N 3.355 123.403 119.914 0.223 0.000 2.808 3042 V HA 0.313 4.433 4.120 -0.000 0.000 0.308 3042 V C 0.239 175.944 176.094 -0.649 0.000 1.099 3042 V CA -0.968 61.220 62.300 -0.186 0.000 0.920 3042 V CB 2.189 33.943 31.823 -0.115 0.000 1.014 3042 V HN 0.463 nan 8.190 nan 0.000 0.425 3043 K N 3.007 122.575 120.400 -1.387 0.000 2.322 3043 K HA 0.469 4.789 4.320 -0.000 0.000 0.283 3043 K C 0.216 176.445 176.600 -0.619 0.000 1.042 3043 K CA -0.265 55.118 56.287 -1.507 0.000 0.958 3043 K CB 0.825 32.477 32.500 -1.414 0.000 0.984 3043 K HN 0.671 nan 8.250 nan 0.000 0.473 3044 L N 2.565 123.551 121.223 -0.395 0.000 2.262 3044 L HA 0.331 4.671 4.340 -0.000 0.000 0.197 3044 L C 0.535 177.326 176.870 -0.131 0.000 1.073 3044 L CA 0.226 54.957 54.840 -0.182 0.000 0.800 3044 L CB 0.214 42.226 42.059 -0.077 0.000 0.987 3044 L HN 0.776 nan 8.230 nan 0.000 0.470 3045 A N -1.209 121.547 122.820 -0.106 0.000 2.601 3045 A HA 0.616 4.936 4.320 -0.000 0.000 0.291 3045 A C -1.166 176.374 177.584 -0.073 0.000 1.075 3045 A CA -0.280 51.718 52.037 -0.065 0.000 0.671 3045 A CB 1.726 20.774 19.000 0.080 0.000 1.277 3045 A HN -0.138 nan 8.150 nan 0.000 0.417 3046 S N 0.615 116.174 115.700 -0.235 0.000 2.680 3046 S HA 0.595 5.065 4.470 -0.000 0.000 0.262 3046 S C -1.747 172.594 174.600 -0.432 0.000 1.138 3046 S CA -0.465 57.622 58.200 -0.188 0.000 1.072 3046 S CB 0.183 63.307 63.200 -0.126 0.000 1.097 3046 S HN 0.716 nan 8.310 nan 0.000 0.468 3047 H N 3.350 122.479 119.070 0.099 0.000 2.759 3047 H HA 0.537 5.093 4.556 -0.000 0.000 0.354 3047 H C 0.606 175.989 175.328 0.093 0.000 1.074 3047 H CA -0.472 55.630 56.048 0.090 0.000 1.226 3047 H CB 1.619 31.439 29.762 0.097 0.000 1.648 3047 H HN 0.738 nan 8.280 nan 0.000 0.529 3048 R N 0.489 121.058 120.500 0.115 0.000 3.750 3048 R HA -0.237 4.103 4.340 -0.000 0.000 0.495 3048 R C 1.088 177.278 176.300 -0.184 0.000 0.241 3048 R CA 1.957 58.036 56.100 -0.035 0.000 1.551 3048 R CB -0.728 29.554 30.300 -0.030 0.000 0.956 3048 R HN 0.765 nan 8.270 nan 0.000 0.584 3049 E N 2.003 121.909 120.200 -0.491 0.000 2.445 3049 E HA 0.016 4.366 4.350 -0.000 0.000 0.189 3049 E C -0.239 176.066 176.600 -0.492 0.000 1.069 3049 E CA 0.597 56.696 56.400 -0.501 0.000 0.871 3049 E CB 0.053 29.429 29.700 -0.541 0.000 0.991 3049 E HN 0.357 nan 8.360 nan 0.000 0.481 3050 F N 1.391 121.378 119.950 0.061 0.000 2.308 3050 F HA 0.314 4.841 4.527 -0.000 0.000 0.370 3050 F C 0.228 176.077 175.800 0.081 0.000 1.100 3050 F CA -0.775 57.271 58.000 0.077 0.000 1.108 3050 F CB 1.593 40.651 39.000 0.096 0.000 1.293 3050 F HN -0.317 nan 8.300 nan 0.000 0.478 3051 T N 1.939 116.624 114.554 0.217 0.000 2.771 3051 T HA 0.415 4.765 4.350 -0.000 0.000 0.281 3051 T C -0.100 174.748 174.700 0.246 0.000 0.982 3051 T CA -0.429 61.788 62.100 0.196 0.000 0.978 3051 T CB 1.230 70.205 68.868 0.179 0.000 0.930 3051 T HN 0.398 nan 8.240 nan 0.000 0.447 3052 T N 3.729 118.414 114.554 0.219 0.000 2.812 3052 T HA 0.478 4.828 4.350 -0.000 0.000 0.282 3052 T C -1.106 173.724 174.700 0.217 0.000 0.990 3052 T CA -0.556 61.671 62.100 0.212 0.000 0.960 3052 T CB 0.599 69.548 68.868 0.134 0.000 0.948 3052 T HN 0.443 nan 8.240 nan 0.000 0.438 3053 W N 1.964 123.280 121.300 0.027 0.000 2.706 3053 W HA 0.660 5.320 4.660 -0.000 0.000 0.346 3053 W C 0.241 176.766 176.519 0.010 0.000 1.071 3053 W CA -1.073 56.281 57.345 0.015 0.000 1.206 3053 W CB 1.222 30.688 29.460 0.009 0.000 1.413 3053 W HN 0.356 nan 8.180 nan 0.000 0.542 3054 R N 1.591 122.213 120.500 0.202 0.000 2.589 3054 R HA 0.873 5.213 4.340 -0.000 0.000 0.293 3054 R C -0.656 175.735 176.300 0.153 0.000 0.963 3054 R CA -0.336 55.840 56.100 0.126 0.000 0.905 3054 R CB 1.491 31.820 30.300 0.049 0.000 1.144 3054 R HN 0.658 nan 8.270 nan 0.000 0.459 3055 A N 2.622 125.505 122.820 0.105 0.000 2.525 3055 A HA 0.548 4.868 4.320 -0.000 0.000 0.291 3055 A C -1.489 176.123 177.584 0.047 0.000 1.268 3055 A CA -0.676 51.415 52.037 0.089 0.000 0.712 3055 A CB 1.703 20.755 19.000 0.088 0.000 1.320 3055 A HN 0.704 nan 8.150 nan 0.000 0.456 3056 E N -0.651 119.570 120.200 0.034 0.000 2.272 3056 E HA 0.539 4.889 4.350 -0.000 0.000 0.269 3056 E C -2.167 174.439 176.600 0.010 0.000 0.877 3056 E CA -0.652 55.759 56.400 0.018 0.000 0.755 3056 E CB 2.318 32.028 29.700 0.016 0.000 1.192 3056 E HN 0.366 nan 8.360 nan 0.000 0.422 3057 L N 3.763 124.987 121.223 0.001 0.000 2.372 3057 L HA 0.316 4.656 4.340 -0.000 0.000 0.274 3057 L C -1.161 175.705 176.870 -0.007 0.000 0.988 3057 L CA -0.176 54.661 54.840 -0.005 0.000 0.833 3057 L CB 1.200 43.253 42.059 -0.010 0.000 1.236 3057 L HN 0.520 nan 8.230 nan 0.000 0.410 3058 D N 4.506 124.902 120.400 -0.007 0.000 2.686 3058 D HA -0.186 4.454 4.640 -0.000 0.000 0.235 3058 D C 1.235 177.531 176.300 -0.005 0.000 1.160 3058 D CA 1.631 55.627 54.000 -0.007 0.000 0.645 3058 D CB -1.034 39.760 40.800 -0.009 0.000 1.039 3058 D HN 1.167 nan 8.370 nan 0.000 0.423 3059 G N -1.290 107.508 108.800 -0.003 0.000 2.234 3059 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 3059 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 3059 G C 0.270 175.169 174.900 -0.002 0.000 0.987 3059 G CA 0.665 45.764 45.100 -0.002 0.000 0.625 3059 G HN 0.442 nan 8.290 nan 0.000 0.532 3060 K N 1.549 121.946 120.400 -0.005 0.000 2.138 3060 K HA 0.467 4.787 4.320 -0.000 0.000 0.263 3060 K C -2.662 173.935 176.600 -0.005 0.000 0.965 3060 K CA -1.951 54.332 56.287 -0.007 0.000 0.868 3060 K CB 2.402 34.895 32.500 -0.012 0.000 1.083 3060 K HN 0.132 nan 8.250 nan 0.000 0.443 3061 P HA 0.131 nan 4.420 nan 0.000 0.271 3061 P C -0.512 176.783 177.300 -0.009 0.000 1.216 3061 P CA -0.268 62.831 63.100 -0.002 0.000 0.771 3061 P CB 0.847 32.546 31.700 -0.003 0.000 0.864 3062 V N 4.651 124.566 119.914 0.000 0.000 2.841 3062 V HA 0.371 4.491 4.120 -0.000 0.000 0.310 3062 V C 0.095 176.197 176.094 0.012 0.000 1.090 3062 V CA -0.808 61.487 62.300 -0.008 0.000 0.930 3062 V CB 2.526 34.345 31.823 -0.008 0.000 1.014 3062 V HN 0.410 nan 8.190 nan 0.000 0.425 3063 I N 3.685 124.254 120.570 -0.002 0.000 2.460 3063 I HA 0.543 4.713 4.170 -0.000 0.000 0.298 3063 I C -0.360 175.784 176.117 0.046 0.000 0.989 3063 I CA -0.514 60.804 61.300 0.030 0.000 1.173 3063 I CB 1.989 39.993 38.000 0.007 0.000 1.338 3063 I HN 0.263 nan 8.210 nan 0.000 0.456 3064 V N 5.247 125.221 119.914 0.099 0.000 2.487 3064 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 3064 V C -0.500 175.680 176.094 0.144 0.000 1.028 3064 V CA -0.507 61.853 62.300 0.100 0.000 0.860 3064 V CB 2.081 33.951 31.823 0.078 0.000 0.991 3064 V HN 0.891 nan 8.190 nan 0.000 0.427 3065 C N 4.942 124.323 119.300 0.135 0.000 2.607 3065 C HA 0.675 5.135 4.460 -0.000 0.000 0.350 3065 C C 0.417 175.512 174.990 0.175 0.000 1.101 3065 C CA -0.413 58.707 59.018 0.170 0.000 1.282 3065 C CB 1.020 28.860 27.740 0.168 0.000 1.825 3065 C HN 1.058 nan 8.230 nan 0.000 0.460 3066 S N 3.351 119.163 115.700 0.186 0.000 2.565 3066 S HA 0.395 4.865 4.470 -0.000 0.000 0.276 3066 S C 0.911 175.657 174.600 0.243 0.000 1.326 3066 S CA 0.433 58.727 58.200 0.158 0.000 1.045 3066 S CB 1.364 64.621 63.200 0.096 0.000 0.918 3066 S HN 1.062 nan 8.310 nan 0.000 0.505 3067 T N -0.654 114.005 114.554 0.175 0.000 3.014 3067 T HA 0.516 4.866 4.350 -0.000 0.000 0.250 3067 T C 1.250 176.014 174.700 0.107 0.000 1.060 3067 T CA 0.313 62.550 62.100 0.227 0.000 1.040 3067 T CB -0.935 68.016 68.868 0.138 0.000 0.971 3067 T HN 1.882 nan 8.240 nan 0.000 0.497 3068 G N 1.595 110.385 108.800 -0.016 0.000 2.750 3068 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.228 3068 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.228 3068 G C -0.584 174.300 174.900 -0.028 0.000 1.367 3068 G CA -0.387 44.662 45.100 -0.085 0.000 0.871 3068 G HN 0.643 nan 8.290 nan 0.000 0.560 3069 I N 2.172 122.717 120.570 -0.041 0.000 2.365 3069 I HA 0.567 4.737 4.170 -0.000 0.000 0.291 3069 I C 1.033 177.148 176.117 -0.003 0.000 1.004 3069 I CA 1.121 62.411 61.300 -0.017 0.000 1.311 3069 I CB 0.935 38.916 38.000 -0.032 0.000 1.401 3069 I HN 2.046 nan 8.210 nan 0.000 0.491 3070 G N 3.805 112.612 108.800 0.013 0.000 2.662 3070 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.686 3070 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.686 3070 G C 0.546 175.457 174.900 0.019 0.000 1.271 3070 G CA -0.457 44.653 45.100 0.016 0.000 0.816 3070 G HN 0.951 nan 8.290 nan 0.000 0.608 3071 G N 0.401 109.209 108.800 0.014 0.000 2.446 3071 G HA2 0.053 4.013 3.960 -0.000 0.000 0.217 3071 G HA3 0.053 4.013 3.960 -0.000 0.000 0.217 3071 G C 0.165 175.077 174.900 0.020 0.000 1.168 3071 G CA 2.144 47.253 45.100 0.014 0.000 0.771 3071 G HN 0.705 nan 8.290 nan 0.000 0.551 3072 P HA -0.168 nan 4.420 nan 0.000 0.214 3072 P C 2.495 179.826 177.300 0.051 0.000 1.169 3072 P CA 2.645 65.751 63.100 0.009 0.000 0.908 3072 P CB -0.270 31.429 31.700 -0.002 0.000 0.791 3073 S N -2.021 113.728 115.700 0.082 0.000 2.383 3073 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 3073 S C 1.948 176.685 174.600 0.229 0.000 1.026 3073 S CA 1.825 60.150 58.200 0.208 0.000 0.981 3073 S CB -2.007 61.290 63.200 0.160 0.000 0.818 3073 S HN 0.111 nan 8.310 nan 0.000 0.472 3074 T N 3.255 117.883 114.554 0.124 0.000 2.665 3074 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 3074 T C 2.355 177.052 174.700 -0.006 0.000 1.035 3074 T CA 2.161 64.299 62.100 0.063 0.000 1.151 3074 T CB -0.943 67.935 68.868 0.016 0.000 0.862 3074 T HN 0.786 nan 8.240 nan 0.000 0.438 3075 S N 1.437 117.144 115.700 0.012 0.000 2.370 3075 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 3075 S C 2.089 176.689 174.600 0.001 0.000 1.033 3075 S CA 1.215 59.434 58.200 0.032 0.000 1.011 3075 S CB -0.862 62.446 63.200 0.179 0.000 0.852 3075 S HN 0.538 nan 8.310 nan 0.000 0.457 3076 I N 2.241 122.790 120.570 -0.036 0.000 2.142 3076 I HA -0.126 4.044 4.170 -0.000 0.000 0.240 3076 I C 3.156 179.129 176.117 -0.240 0.000 1.078 3076 I CA 1.189 62.397 61.300 -0.154 0.000 1.343 3076 I CB -0.778 37.036 38.000 -0.311 0.000 1.046 3076 I HN 0.461 nan 8.210 nan 0.000 0.405 3077 A N 0.494 123.143 122.820 -0.285 0.000 1.877 3077 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 3077 A C 2.426 179.955 177.584 -0.090 0.000 1.186 3077 A CA 1.881 53.769 52.037 -0.248 0.000 0.620 3077 A CB -1.040 17.919 19.000 -0.067 0.000 0.822 3077 A HN 0.239 nan 8.150 nan 0.000 0.443 3078 V N 0.302 120.126 119.914 -0.150 0.000 2.287 3078 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 3078 V C 2.640 178.626 176.094 -0.180 0.000 1.053 3078 V CA 2.535 64.631 62.300 -0.340 0.000 1.027 3078 V CB -0.833 30.600 31.823 -0.650 0.000 0.646 3078 V HN 0.774 nan 8.190 nan 0.000 0.447 3079 E N 0.958 121.090 120.200 -0.113 0.000 2.058 3079 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 3079 E C 2.081 178.698 176.600 0.029 0.000 0.997 3079 E CA 2.079 58.467 56.400 -0.019 0.000 0.801 3079 E CB -0.324 29.400 29.700 0.040 0.000 0.746 3079 E HN 0.698 nan 8.360 nan 0.000 0.450 3080 E N -0.089 120.118 120.200 0.012 0.000 2.152 3080 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 3080 E C 2.305 178.941 176.600 0.060 0.000 0.983 3080 E CA 0.783 57.201 56.400 0.030 0.000 0.818 3080 E CB -0.115 29.584 29.700 -0.001 0.000 0.758 3080 E HN 0.302 nan 8.360 nan 0.000 0.467 3081 L N 0.759 122.042 121.223 0.101 0.000 2.083 3081 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 3081 L C 2.580 179.572 176.870 0.204 0.000 1.083 3081 L CA 0.944 55.889 54.840 0.174 0.000 0.752 3081 L CB -0.425 41.832 42.059 0.329 0.000 0.899 3081 L HN 0.150 nan 8.230 nan 0.000 0.433 3082 A N -0.565 122.409 122.820 0.257 0.000 1.902 3082 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 3082 A C 2.195 179.845 177.584 0.109 0.000 1.181 3082 A CA 1.390 53.556 52.037 0.215 0.000 0.623 3082 A CB -0.434 18.670 19.000 0.173 0.000 0.818 3082 A HN 0.457 nan 8.150 nan 0.000 0.443 3083 Q N -0.606 119.244 119.800 0.084 0.000 2.181 3083 Q HA -0.058 4.282 4.340 -0.000 0.000 0.205 3083 Q C 1.520 177.548 176.000 0.047 0.000 0.980 3083 Q CA 1.156 56.994 55.803 0.058 0.000 0.862 3083 Q CB -0.258 28.511 28.738 0.052 0.000 0.905 3083 Q HN 0.669 nan 8.270 nan 0.000 0.429 3084 L N -1.199 120.054 121.223 0.050 0.000 2.591 3084 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 3084 L C 1.072 177.955 176.870 0.022 0.000 1.133 3084 L CA 0.452 55.312 54.840 0.033 0.000 0.880 3084 L CB 0.240 42.318 42.059 0.031 0.000 1.033 3084 L HN 0.409 nan 8.230 nan 0.000 0.450 3085 G N -0.296 108.521 108.800 0.028 0.000 2.192 3085 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.193 3085 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.193 3085 G C 0.241 175.131 174.900 -0.017 0.000 0.999 3085 G CA -0.687 44.419 45.100 0.010 0.000 0.659 3085 G HN 0.069 nan 8.290 nan 0.000 0.503 3086 I N 0.914 121.465 120.570 -0.032 0.000 2.588 3086 I HA 0.354 4.524 4.170 -0.000 0.000 0.283 3086 I C 1.276 177.320 176.117 -0.122 0.000 1.119 3086 I CA 0.228 61.422 61.300 -0.176 0.000 1.419 3086 I CB 1.034 38.814 38.000 -0.368 0.000 1.394 3086 I HN 0.087 nan 8.210 nan 0.000 0.562 3087 R N 2.632 123.021 120.500 -0.185 0.000 2.544 3087 R HA 0.200 4.540 4.340 -0.000 0.000 0.303 3087 R C -0.323 175.947 176.300 -0.049 0.000 0.939 3087 R CA 0.142 56.224 56.100 -0.030 0.000 1.102 3087 R CB 0.698 30.995 30.300 -0.005 0.000 1.440 3087 R HN 0.544 nan 8.270 nan 0.000 0.532 3088 T N 1.143 115.533 114.554 -0.274 0.000 2.879 3088 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 3088 T C -1.081 173.373 174.700 -0.410 0.000 0.993 3088 T CA -0.273 61.725 62.100 -0.170 0.000 0.975 3088 T CB 1.310 70.117 68.868 -0.103 0.000 0.981 3088 T HN -0.144 nan 8.240 nan 0.000 0.439 3089 F N 2.797 122.743 119.950 -0.005 0.000 2.477 3089 F HA 0.540 5.067 4.527 -0.000 0.000 0.335 3089 F C -0.252 175.545 175.800 -0.004 0.000 1.130 3089 F CA -1.024 56.973 58.000 -0.005 0.000 0.948 3089 F CB 1.299 40.291 39.000 -0.013 0.000 1.154 3089 F HN 0.212 nan 8.300 nan 0.000 0.439 3090 L N 4.170 125.464 121.223 0.119 0.000 2.295 3090 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 3090 L C -0.046 176.874 176.870 0.083 0.000 1.018 3090 L CA -0.856 54.030 54.840 0.077 0.000 0.841 3090 L CB 1.334 43.409 42.059 0.028 0.000 1.218 3090 L HN 0.489 nan 8.230 nan 0.000 0.424 3091 R N 3.407 123.954 120.500 0.079 0.000 2.347 3091 R HA 0.438 4.778 4.340 -0.000 0.000 0.304 3091 R C -0.906 175.419 176.300 0.041 0.000 1.072 3091 R CA -0.122 56.015 56.100 0.062 0.000 0.980 3091 R CB 0.667 30.997 30.300 0.050 0.000 0.986 3091 R HN 0.532 nan 8.270 nan 0.000 0.448 3092 I N 3.739 124.331 120.570 0.037 0.000 2.406 3092 I HA 0.759 4.929 4.170 -0.000 0.000 0.290 3092 I C -0.513 175.619 176.117 0.025 0.000 0.999 3092 I CA -0.048 61.267 61.300 0.026 0.000 1.124 3092 I CB 1.905 39.915 38.000 0.017 0.000 1.289 3092 I HN 0.719 nan 8.210 nan 0.000 0.441 3093 G N 3.968 112.783 108.800 0.024 0.000 2.766 3093 G HA2 0.686 4.646 3.960 -0.000 0.000 0.288 3093 G HA3 0.686 4.646 3.960 -0.000 0.000 0.288 3093 G C -1.214 173.699 174.900 0.023 0.000 1.408 3093 G CA -0.334 44.780 45.100 0.023 0.000 0.852 3093 G HN 0.678 nan 8.290 nan 0.000 0.487 3094 T N -2.598 111.970 114.554 0.023 0.000 2.918 3094 T HA 0.775 5.125 4.350 -0.000 0.000 0.286 3094 T C -0.261 174.457 174.700 0.029 0.000 1.026 3094 T CA -0.589 61.525 62.100 0.023 0.000 1.031 3094 T CB 2.079 70.959 68.868 0.021 0.000 1.046 3094 T HN 0.963 nan 8.240 nan 0.000 0.479 3095 T N -0.441 114.128 114.554 0.025 0.000 2.792 3095 T HA 0.675 5.024 4.350 -0.000 0.000 0.303 3095 T C -0.910 173.798 174.700 0.015 0.000 1.310 3095 T CA -0.409 61.706 62.100 0.025 0.000 1.007 3095 T CB 1.370 70.249 68.868 0.017 0.000 1.335 3095 T HN 1.181 nan 8.240 nan 0.000 0.504 3096 G N 1.173 109.980 108.800 0.012 0.000 2.422 3096 G HA2 0.673 4.633 3.960 -0.000 0.000 0.317 3096 G HA3 0.673 4.633 3.960 -0.000 0.000 0.317 3096 G C -0.098 174.794 174.900 -0.013 0.000 1.210 3096 G CA -0.152 44.948 45.100 -0.000 0.000 0.930 3096 G HN 0.967 nan 8.290 nan 0.000 0.468 3097 A N 2.116 124.910 122.820 -0.045 0.000 2.407 3097 A HA 0.547 4.867 4.320 -0.000 0.000 0.248 3097 A C 1.104 178.641 177.584 -0.078 0.000 1.082 3097 A CA -0.386 51.598 52.037 -0.090 0.000 0.785 3097 A CB 0.231 19.146 19.000 -0.141 0.000 1.020 3097 A HN 1.289 nan 8.150 nan 0.000 0.489 3098 I N -2.163 118.344 120.570 -0.105 0.000 4.081 3098 I HA 0.244 4.414 4.170 -0.000 0.000 0.333 3098 I C -0.202 175.865 176.117 -0.084 0.000 1.413 3098 I CA -0.313 60.945 61.300 -0.070 0.000 1.110 3098 I CB 0.182 38.138 38.000 -0.074 0.000 1.082 3098 I HN 0.324 nan 8.210 nan 0.000 0.402 3099 Q N 2.809 122.514 119.800 -0.159 0.000 2.271 3099 Q HA 0.375 4.715 4.340 -0.000 0.000 0.258 3099 Q C -1.805 174.065 176.000 -0.216 0.000 0.936 3099 Q CA -2.064 53.625 55.803 -0.191 0.000 0.909 3099 Q CB 1.956 30.476 28.738 -0.363 0.000 1.253 3099 Q HN 0.042 nan 8.270 nan 0.000 0.440 3100 P HA -0.175 nan 4.420 nan 0.000 0.220 3100 P C 0.853 178.128 177.300 -0.043 0.000 1.148 3100 P CA 1.487 64.563 63.100 -0.041 0.000 0.803 3100 P CB 0.083 31.797 31.700 0.023 0.000 0.782 3101 H N -1.057 117.979 119.070 -0.056 0.000 2.547 3101 H HA 0.169 4.725 4.556 -0.000 0.000 0.272 3101 H C 0.726 176.009 175.328 -0.075 0.000 0.989 3101 H CA -0.129 55.893 56.048 -0.043 0.000 1.214 3101 H CB -0.705 29.044 29.762 -0.022 0.000 1.389 3101 H HN 0.132 nan 8.280 nan 0.000 0.577 3102 I N 2.828 123.068 120.570 -0.550 0.000 2.371 3102 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 3102 I C -0.277 175.744 176.117 -0.159 0.000 1.028 3102 I CA -0.186 60.844 61.300 -0.450 0.000 1.345 3102 I CB 0.825 38.445 38.000 -0.633 0.000 1.407 3102 I HN 0.151 nan 8.210 nan 0.000 0.501 3103 N N 4.098 122.780 118.700 -0.029 0.000 2.472 3103 N HA 0.384 5.124 4.740 -0.000 0.000 0.289 3103 N C -0.830 174.671 175.510 -0.015 0.000 1.156 3103 N CA -0.820 52.222 53.050 -0.013 0.000 0.940 3103 N CB 1.776 40.272 38.487 0.015 0.000 1.200 3103 N HN 0.212 nan 8.380 nan 0.000 0.511 3104 V N 1.323 121.225 119.914 -0.021 0.000 2.557 3104 V HA 0.167 4.287 4.120 -0.000 0.000 0.301 3104 V C 1.385 177.459 176.094 -0.033 0.000 1.026 3104 V CA 1.687 63.974 62.300 -0.023 0.000 1.137 3104 V CB 0.023 31.834 31.823 -0.019 0.000 0.917 3104 V HN 1.082 nan 8.190 nan 0.000 0.484 3105 G N 3.860 112.632 108.800 -0.046 0.000 2.232 3105 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.226 3105 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.226 3105 G C -0.037 174.802 174.900 -0.101 0.000 0.996 3105 G CA 0.023 45.066 45.100 -0.097 0.000 0.626 3105 G HN 0.666 nan 8.290 nan 0.000 0.509 3106 D N -0.099 120.288 120.400 -0.023 0.000 2.377 3106 D HA 0.565 5.205 4.640 -0.000 0.000 0.245 3106 D C 0.364 176.691 176.300 0.044 0.000 1.196 3106 D CA 0.049 54.069 54.000 0.034 0.000 0.962 3106 D CB 1.681 42.577 40.800 0.161 0.000 1.127 3106 D HN 0.231 nan 8.370 nan 0.000 0.471 3107 V N 1.249 121.206 119.914 0.072 0.000 2.604 3107 V HA 0.401 4.521 4.120 -0.000 0.000 0.305 3107 V C -0.409 175.738 176.094 0.089 0.000 1.043 3107 V CA -0.738 61.605 62.300 0.072 0.000 0.888 3107 V CB 1.592 33.464 31.823 0.081 0.000 0.995 3107 V HN 0.277 nan 8.190 nan 0.000 0.429 3108 L N 5.080 126.346 121.223 0.072 0.000 2.333 3108 L HA 0.668 5.008 4.340 -0.000 0.000 0.280 3108 L C -0.816 176.080 176.870 0.044 0.000 1.004 3108 L CA -0.829 54.054 54.840 0.072 0.000 0.820 3108 L CB 1.992 44.080 42.059 0.049 0.000 1.247 3108 L HN 0.311 nan 8.230 nan 0.000 0.416 3109 V N 1.721 121.660 119.914 0.042 0.000 2.370 3109 V HA 0.323 4.443 4.120 -0.000 0.000 0.283 3109 V C 0.261 176.369 176.094 0.023 0.000 1.023 3109 V CA -0.371 61.943 62.300 0.023 0.000 0.857 3109 V CB 1.778 33.606 31.823 0.009 0.000 0.985 3109 V HN 0.728 nan 8.190 nan 0.000 0.443 3110 T N 3.473 118.037 114.554 0.015 0.000 2.743 3110 T HA 0.203 4.553 4.350 -0.000 0.000 0.293 3110 T C 1.323 176.032 174.700 0.016 0.000 0.945 3110 T CA 0.148 62.255 62.100 0.011 0.000 1.030 3110 T CB 1.173 70.043 68.868 0.004 0.000 0.912 3110 T HN 0.970 nan 8.240 nan 0.000 0.483 3111 T N 0.889 115.455 114.554 0.020 0.000 2.942 3111 T HA 0.458 4.808 4.350 -0.000 0.000 0.265 3111 T C 0.734 175.451 174.700 0.027 0.000 1.062 3111 T CA 0.282 62.401 62.100 0.031 0.000 1.139 3111 T CB 0.156 69.048 68.868 0.040 0.000 0.883 3111 T HN 0.749 nan 8.240 nan 0.000 0.468 3112 A N -0.089 122.738 122.820 0.011 0.000 2.586 3112 A HA 0.656 4.976 4.320 -0.000 0.000 0.291 3112 A C -1.062 176.511 177.584 -0.018 0.000 1.062 3112 A CA -0.862 51.178 52.037 0.005 0.000 0.666 3112 A CB 1.065 20.068 19.000 0.004 0.000 1.281 3112 A HN 0.186 nan 8.150 nan 0.000 0.421 3113 S N -0.277 115.410 115.700 -0.022 0.000 2.532 3113 S HA 0.609 5.079 4.470 -0.000 0.000 0.301 3113 S C -0.286 174.265 174.600 -0.082 0.000 1.083 3113 S CA -0.571 57.594 58.200 -0.057 0.000 1.025 3113 S CB 1.679 64.856 63.200 -0.039 0.000 1.056 3113 S HN 0.955 nan 8.310 nan 0.000 0.494 3114 V N 3.118 122.927 119.914 -0.175 0.000 2.521 3114 V HA 0.179 4.299 4.120 -0.000 0.000 0.286 3114 V C 0.557 176.564 176.094 -0.145 0.000 1.034 3114 V CA 0.030 62.181 62.300 -0.247 0.000 1.045 3114 V CB -0.136 31.320 31.823 -0.612 0.000 0.974 3114 V HN 0.698 nan 8.190 nan 0.000 0.480 3115 R N 5.224 125.694 120.500 -0.050 0.000 2.593 3115 R HA 0.356 4.696 4.340 -0.000 0.000 0.282 3115 R C 0.021 176.366 176.300 0.074 0.000 1.300 3115 R CA -0.187 55.928 56.100 0.026 0.000 1.221 3115 R CB 0.157 30.497 30.300 0.067 0.000 1.157 3115 R HN 0.673 nan 8.270 nan 0.000 0.555 3116 L N 2.220 123.494 121.223 0.085 0.000 2.783 3116 L HA 0.129 4.469 4.340 -0.000 0.000 0.236 3116 L C 0.273 177.250 176.870 0.178 0.000 1.225 3116 L CA -0.171 54.793 54.840 0.207 0.000 1.026 3116 L CB -0.660 41.565 42.059 0.278 0.000 1.314 3116 L HN 0.527 nan 8.230 nan 0.000 0.489 3117 D N -1.376 119.096 120.400 0.120 0.000 2.525 3117 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 3117 D C 0.756 177.105 176.300 0.081 0.000 1.072 3117 D CA -0.363 53.688 54.000 0.086 0.000 1.067 3117 D CB 1.903 42.736 40.800 0.054 0.000 1.282 3117 D HN -0.076 nan 8.370 nan 0.000 0.587 3118 G N -1.139 107.684 108.800 0.040 0.000 2.724 3118 G HA2 0.230 4.190 3.960 -0.000 0.000 0.205 3118 G HA3 0.230 4.190 3.960 -0.000 0.000 0.205 3118 G C 1.257 176.119 174.900 -0.064 0.000 1.112 3118 G CA 0.592 45.704 45.100 0.020 0.000 0.793 3118 G HN 0.607 nan 8.290 nan 0.000 0.526 3119 A N 1.672 124.426 122.820 -0.111 0.000 1.968 3119 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 3119 A C 2.665 180.293 177.584 0.074 0.000 1.169 3119 A CA 2.188 54.108 52.037 -0.195 0.000 0.638 3119 A CB -0.618 18.337 19.000 -0.074 0.000 0.812 3119 A HN 0.658 nan 8.150 nan 0.000 0.446 3120 S N 0.456 116.240 115.700 0.140 0.000 2.383 3120 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 3120 S C 1.731 176.461 174.600 0.217 0.000 1.030 3120 S CA 1.519 59.853 58.200 0.223 0.000 1.002 3120 S CB -0.820 62.460 63.200 0.134 0.000 0.829 3120 S HN 0.440 nan 8.310 nan 0.000 0.467 3121 L N 0.873 122.199 121.223 0.172 0.000 2.353 3121 L HA -0.042 4.298 4.340 -0.000 0.000 0.220 3121 L C 2.337 179.295 176.870 0.147 0.000 1.133 3121 L CA 1.157 56.092 54.840 0.159 0.000 0.798 3121 L CB -0.739 41.419 42.059 0.164 0.000 0.922 3121 L HN 0.514 nan 8.230 nan 0.000 0.445 3122 H N -2.008 116.980 119.070 -0.137 0.000 2.547 3122 H HA 0.018 4.574 4.556 -0.000 0.000 0.266 3122 H C 1.262 176.221 175.328 -0.615 0.000 0.988 3122 H CA 0.446 56.267 56.048 -0.379 0.000 1.147 3122 H CB 0.439 29.905 29.762 -0.494 0.000 1.365 3122 H HN 0.330 nan 8.280 nan 0.000 0.589 3123 F N -0.211 119.755 119.950 0.026 0.000 2.619 3123 F HA 0.418 4.945 4.527 -0.000 0.000 0.281 3123 F C 0.888 176.591 175.800 -0.162 0.000 1.065 3123 F CA 0.044 58.001 58.000 -0.073 0.000 1.304 3123 F CB 0.885 39.825 39.000 -0.100 0.000 1.059 3123 F HN -0.053 nan 8.300 nan 0.000 0.648 3124 A N 0.307 123.134 122.820 0.012 0.000 2.549 3124 A HA 0.669 4.989 4.320 -0.000 0.000 0.297 3124 A C -2.751 174.839 177.584 0.010 0.000 1.061 3124 A CA -1.490 50.477 52.037 -0.117 0.000 0.690 3124 A CB 0.719 19.424 19.000 -0.492 0.000 1.287 3124 A HN -0.173 nan 8.150 nan 0.000 0.402 3125 P HA 0.125 nan 4.420 nan 0.000 0.273 3125 P C 0.836 178.212 177.300 0.127 0.000 1.250 3125 P CA -0.337 62.810 63.100 0.078 0.000 0.793 3125 P CB 0.637 32.381 31.700 0.074 0.000 1.011 3126 L N 1.313 122.601 121.223 0.109 0.000 2.191 3126 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 3126 L C 2.152 179.105 176.870 0.138 0.000 1.103 3126 L CA 1.818 56.729 54.840 0.119 0.000 0.769 3126 L CB -1.346 40.769 42.059 0.093 0.000 0.908 3126 L HN 0.437 nan 8.230 nan 0.000 0.438 3127 E N -1.079 119.201 120.200 0.133 0.000 2.409 3127 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 3127 E C 0.704 177.387 176.600 0.138 0.000 1.024 3127 E CA 0.085 56.553 56.400 0.113 0.000 0.861 3127 E CB -0.727 29.026 29.700 0.088 0.000 0.788 3127 E HN 0.448 nan 8.360 nan 0.000 0.521 3128 F N 4.196 124.169 119.950 0.039 0.000 2.427 3128 F HA 0.240 4.767 4.527 -0.000 0.000 0.352 3128 F C -2.018 173.802 175.800 0.033 0.000 1.100 3128 F CA -2.696 55.326 58.000 0.037 0.000 1.191 3128 F CB 0.808 39.836 39.000 0.045 0.000 1.128 3128 F HN -0.181 nan 8.300 nan 0.000 0.533 3129 P HA 0.103 nan 4.420 nan 0.000 0.276 3129 P C -1.137 176.236 177.300 0.122 0.000 1.235 3129 P CA -0.323 62.738 63.100 -0.065 0.000 0.772 3129 P CB 1.207 32.788 31.700 -0.197 0.000 0.871 3130 A N 4.103 127.004 122.820 0.134 0.000 3.026 3130 A HA 0.262 4.582 4.320 -0.000 0.000 0.272 3130 A C 0.276 177.906 177.584 0.076 0.000 1.782 3130 A CA -0.313 51.805 52.037 0.135 0.000 1.451 3130 A CB -0.932 18.117 19.000 0.082 0.000 1.081 3130 A HN 0.477 nan 8.150 nan 0.000 0.611 3131 V N 1.881 121.845 119.914 0.083 0.000 2.532 3131 V HA 0.722 4.842 4.120 -0.000 0.000 0.295 3131 V C 0.627 176.761 176.094 0.067 0.000 1.041 3131 V CA -0.222 62.107 62.300 0.048 0.000 0.926 3131 V CB 1.442 33.270 31.823 0.008 0.000 0.992 3131 V HN 0.930 nan 8.190 nan 0.000 0.457 3132 A N 4.811 127.665 122.820 0.058 0.000 2.332 3132 A HA 0.336 4.656 4.320 -0.000 0.000 0.258 3132 A C 0.238 177.873 177.584 0.085 0.000 1.087 3132 A CA -0.271 51.803 52.037 0.062 0.000 0.802 3132 A CB 0.219 19.246 19.000 0.045 0.000 1.042 3132 A HN 0.982 nan 8.150 nan 0.000 0.489 3133 D N 0.576 121.027 120.400 0.085 0.000 2.382 3133 D HA 0.018 4.658 4.640 -0.000 0.000 0.245 3133 D C 0.583 176.960 176.300 0.129 0.000 1.120 3133 D CA -0.207 53.859 54.000 0.111 0.000 0.890 3133 D CB 0.508 41.365 40.800 0.094 0.000 1.201 3133 D HN 0.450 nan 8.370 nan 0.000 0.433 3134 F N 3.303 123.264 119.950 0.018 0.000 2.146 3134 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 3134 F C 2.057 177.865 175.800 0.013 0.000 1.096 3134 F CA 1.269 59.276 58.000 0.013 0.000 1.275 3134 F CB 0.235 39.240 39.000 0.008 0.000 1.008 3134 F HN 0.509 nan 8.300 nan 0.000 0.480 3135 E N -0.528 119.674 120.200 0.003 0.000 2.106 3135 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 3135 E C 2.336 178.858 176.600 -0.130 0.000 0.984 3135 E CA 1.419 57.759 56.400 -0.100 0.000 0.806 3135 E CB -0.443 29.272 29.700 0.024 0.000 0.750 3135 E HN 0.451 nan 8.360 nan 0.000 0.458 3136 C N 0.409 119.671 119.300 -0.063 0.000 2.453 3136 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 3136 C C 2.885 177.822 174.990 -0.088 0.000 1.262 3136 C CA 1.112 60.100 59.018 -0.050 0.000 1.718 3136 C CB -0.920 26.820 27.740 0.001 0.000 2.031 3136 C HN 0.504 nan 8.230 nan 0.000 0.480 3137 T N 0.611 115.097 114.554 -0.113 0.000 2.684 3137 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 3137 T C 1.800 176.384 174.700 -0.194 0.000 1.036 3137 T CA 2.224 64.249 62.100 -0.124 0.000 1.148 3137 T CB -0.598 68.212 68.868 -0.097 0.000 0.863 3137 T HN 0.588 nan 8.240 nan 0.000 0.436 3138 T N 2.022 116.362 114.554 -0.356 0.000 2.684 3138 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 3138 T C 2.380 176.966 174.700 -0.190 0.000 1.036 3138 T CA 1.345 63.234 62.100 -0.352 0.000 1.148 3138 T CB -0.633 67.905 68.868 -0.550 0.000 0.863 3138 T HN 0.453 nan 8.240 nan 0.000 0.436 3139 A N 0.924 123.651 122.820 -0.154 0.000 1.902 3139 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 3139 A C 2.325 179.865 177.584 -0.074 0.000 1.181 3139 A CA 1.293 53.273 52.037 -0.094 0.000 0.623 3139 A CB -0.836 18.120 19.000 -0.073 0.000 0.818 3139 A HN 0.476 nan 8.150 nan 0.000 0.443 3140 L N -0.770 120.410 121.223 -0.071 0.000 2.027 3140 L HA -0.146 4.193 4.340 -0.000 0.000 0.206 3140 L C 2.540 179.382 176.870 -0.046 0.000 1.074 3140 L CA 1.088 55.900 54.840 -0.048 0.000 0.745 3140 L CB -0.544 41.494 42.059 -0.035 0.000 0.898 3140 L HN 0.235 nan 8.230 nan 0.000 0.433 3141 V N -0.233 119.645 119.914 -0.060 0.000 2.392 3141 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 3141 V C 2.329 178.394 176.094 -0.048 0.000 1.059 3141 V CA 1.854 64.124 62.300 -0.050 0.000 1.051 3141 V CB -0.423 31.364 31.823 -0.059 0.000 0.658 3141 V HN 0.451 nan 8.190 nan 0.000 0.455 3142 E N -0.418 119.746 120.200 -0.059 0.000 2.158 3142 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 3142 E C 2.313 178.887 176.600 -0.043 0.000 0.982 3142 E CA 0.933 57.303 56.400 -0.050 0.000 0.823 3142 E CB -0.222 29.445 29.700 -0.056 0.000 0.766 3142 E HN 0.602 nan 8.360 nan 0.000 0.468 3143 A N 1.501 124.294 122.820 -0.045 0.000 1.877 3143 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 3143 A C 2.395 179.953 177.584 -0.043 0.000 1.186 3143 A CA 1.715 53.726 52.037 -0.044 0.000 0.620 3143 A CB -0.751 18.223 19.000 -0.043 0.000 0.822 3143 A HN 0.304 nan 8.150 nan 0.000 0.443 3144 A N -0.488 122.311 122.820 -0.034 0.000 1.883 3144 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 3144 A C 2.172 179.744 177.584 -0.021 0.000 1.186 3144 A CA 1.993 54.017 52.037 -0.021 0.000 0.624 3144 A CB -0.508 18.487 19.000 -0.008 0.000 0.822 3144 A HN 0.442 nan 8.150 nan 0.000 0.444 3145 K N -0.021 120.364 120.400 -0.025 0.000 2.152 3145 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 3145 K C 2.375 178.962 176.600 -0.023 0.000 1.048 3145 K CA 1.645 57.918 56.287 -0.022 0.000 0.933 3145 K CB -0.148 32.338 32.500 -0.024 0.000 0.721 3145 K HN 0.647 nan 8.250 nan 0.000 0.447 3146 S N 0.672 116.353 115.700 -0.031 0.000 2.425 3146 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 3146 S C 1.933 176.509 174.600 -0.041 0.000 1.024 3146 S CA 0.756 58.937 58.200 -0.033 0.000 0.951 3146 S CB -0.274 62.905 63.200 -0.035 0.000 0.796 3146 S HN 0.389 nan 8.310 nan 0.000 0.498 3147 I N -1.790 118.745 120.570 -0.058 0.000 3.427 3147 I HA 0.557 4.727 4.170 -0.000 0.000 0.288 3147 I C 1.515 177.597 176.117 -0.058 0.000 1.249 3147 I CA 0.777 62.026 61.300 -0.086 0.000 1.421 3147 I CB 0.030 37.932 38.000 -0.162 0.000 1.086 3147 I HN 0.392 nan 8.210 nan 0.000 0.448 3148 G N 0.823 109.614 108.800 -0.016 0.000 2.168 3148 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.197 3148 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.197 3148 G C 0.475 175.426 174.900 0.085 0.000 0.997 3148 G CA -0.197 44.919 45.100 0.027 0.000 0.658 3148 G HN 0.884 nan 8.290 nan 0.000 0.513 3149 A N 0.675 123.580 122.820 0.142 0.000 2.483 3149 A HA 0.608 4.928 4.320 -0.000 0.000 0.238 3149 A C 1.097 178.712 177.584 0.052 0.000 1.070 3149 A CA 1.321 53.485 52.037 0.213 0.000 0.770 3149 A CB 0.182 19.343 19.000 0.269 0.000 1.008 3149 A HN 1.854 nan 8.150 nan 0.000 0.497 3150 T N 0.906 115.461 114.554 0.003 0.000 2.737 3150 T HA 0.501 4.851 4.350 -0.000 0.000 0.296 3150 T C 0.028 174.641 174.700 -0.144 0.000 0.922 3150 T CA -0.085 61.972 62.100 -0.073 0.000 1.079 3150 T CB -0.221 68.608 68.868 -0.064 0.000 0.892 3150 T HN 0.558 nan 8.240 nan 0.000 0.514 3151 T N 4.519 118.945 114.554 -0.213 0.000 2.855 3151 T HA 0.454 4.804 4.350 -0.000 0.000 0.281 3151 T C -0.844 173.633 174.700 -0.372 0.000 1.007 3151 T CA -0.641 61.345 62.100 -0.189 0.000 1.009 3151 T CB 0.827 69.651 68.868 -0.075 0.000 0.983 3151 T HN 0.779 nan 8.240 nan 0.000 0.455 3152 H N 0.019 119.106 119.070 0.029 0.000 2.489 3152 H HA 0.632 5.188 4.556 -0.000 0.000 0.343 3152 H C -0.785 174.559 175.328 0.026 0.000 1.086 3152 H CA -0.699 55.373 56.048 0.040 0.000 1.198 3152 H CB 1.335 31.125 29.762 0.047 0.000 1.490 3152 H HN 0.286 nan 8.280 nan 0.000 0.504 3153 V N 3.082 123.077 119.914 0.135 0.000 2.409 3153 V HA 0.814 4.934 4.120 -0.000 0.000 0.291 3153 V C 0.497 176.638 176.094 0.078 0.000 1.020 3153 V CA 0.056 62.403 62.300 0.078 0.000 0.848 3153 V CB 1.112 32.962 31.823 0.045 0.000 0.990 3153 V HN 1.089 nan 8.190 nan 0.000 0.430 3154 G N 3.405 112.238 108.800 0.055 0.000 2.392 3154 G HA2 0.413 4.373 3.960 -0.000 0.000 0.260 3154 G HA3 0.413 4.373 3.960 -0.000 0.000 0.260 3154 G C -1.502 173.407 174.900 0.015 0.000 1.226 3154 G CA -0.357 44.768 45.100 0.041 0.000 0.913 3154 G HN 0.498 nan 8.290 nan 0.000 0.483 3155 V N 0.627 120.539 119.914 -0.003 0.000 2.539 3155 V HA 0.715 4.835 4.120 -0.000 0.000 0.292 3155 V C 0.161 176.212 176.094 -0.072 0.000 1.045 3155 V CA -0.201 62.078 62.300 -0.035 0.000 0.945 3155 V CB 1.506 33.305 31.823 -0.040 0.000 0.993 3155 V HN 0.776 nan 8.190 nan 0.000 0.464 3156 T N 3.169 117.666 114.554 -0.095 0.000 2.841 3156 T HA 0.654 5.004 4.350 -0.000 0.000 0.283 3156 T C -0.188 174.396 174.700 -0.194 0.000 1.000 3156 T CA -0.292 61.733 62.100 -0.126 0.000 0.977 3156 T CB 1.640 70.466 68.868 -0.070 0.000 0.979 3156 T HN 0.916 nan 8.240 nan 0.000 0.446 3157 A N 2.273 124.925 122.820 -0.279 0.000 2.276 3157 A HA 0.630 4.950 4.320 -0.000 0.000 0.300 3157 A C 0.336 177.868 177.584 -0.087 0.000 1.235 3157 A CA -0.421 51.411 52.037 -0.341 0.000 0.867 3157 A CB 0.409 19.010 19.000 -0.666 0.000 1.137 3157 A HN 0.623 nan 8.150 nan 0.000 0.527 3158 S N 1.819 117.478 115.700 -0.067 0.000 2.448 3158 S HA 0.528 4.998 4.470 -0.000 0.000 0.320 3158 S C -0.023 174.599 174.600 0.036 0.000 1.071 3158 S CA -0.302 57.900 58.200 0.004 0.000 1.113 3158 S CB 0.368 63.564 63.200 -0.007 0.000 0.972 3158 S HN 0.977 nan 8.310 nan 0.000 0.465 3159 S N 3.252 118.978 115.700 0.043 0.000 2.501 3159 S HA 0.378 4.848 4.470 -0.000 0.000 0.301 3159 S C 0.376 174.970 174.600 -0.009 0.000 1.096 3159 S CA -0.635 57.571 58.200 0.010 0.000 1.063 3159 S CB 1.314 64.459 63.200 -0.091 0.000 1.042 3159 S HN 0.672 nan 8.310 nan 0.000 0.494 3160 D N 1.920 122.321 120.400 0.002 0.000 2.317 3160 D HA 0.096 4.736 4.640 -0.000 0.000 0.211 3160 D C 0.855 177.151 176.300 -0.006 0.000 0.966 3160 D CA 0.978 54.984 54.000 0.010 0.000 0.876 3160 D CB 0.189 41.011 40.800 0.035 0.000 0.927 3160 D HN 0.730 nan 8.370 nan 0.000 0.519 3161 T N -3.586 110.933 114.554 -0.059 0.000 2.932 3161 T HA 0.297 4.647 4.350 -0.000 0.000 0.289 3161 T C 0.528 175.188 174.700 -0.067 0.000 1.039 3161 T CA -0.909 61.171 62.100 -0.033 0.000 1.024 3161 T CB 1.373 70.213 68.868 -0.046 0.000 1.090 3161 T HN -0.070 nan 8.240 nan 0.000 0.496 3162 F N 0.084 119.925 119.950 -0.180 0.000 2.569 3162 F HA 0.225 4.753 4.527 0.000 0.000 0.295 3162 F C 0.840 176.327 175.800 -0.521 0.000 1.115 3162 F CA 0.438 58.226 58.000 -0.353 0.000 1.450 3162 F CB 0.002 38.770 39.000 -0.386 0.000 1.107 3162 F HN 0.661 nan 8.300 nan 0.000 0.563 3163 Y N 0.932 121.210 120.300 -0.038 0.000 2.414 3163 Y HA 0.170 4.720 4.550 -0.000 0.000 0.248 3163 Y C -0.487 175.234 175.900 -0.297 0.000 1.054 3163 Y CA 0.415 58.431 58.100 -0.139 0.000 1.156 3163 Y CB -1.930 36.532 38.460 0.002 0.000 1.051 3163 Y HN -0.224 nan 8.280 nan 0.000 0.485 3164 P HA -0.057 nan 4.420 nan 0.000 0.219 3164 P C 1.414 178.428 177.300 -0.477 0.000 1.150 3164 P CA 2.078 65.031 63.100 -0.243 0.000 0.814 3164 P CB -0.170 31.448 31.700 -0.137 0.000 0.787 3165 G N -0.084 108.327 108.800 -0.648 0.000 2.534 3165 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 3165 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 3165 G C 1.393 175.845 174.900 -0.747 0.000 1.128 3165 G CA 0.216 44.663 45.100 -1.089 0.000 0.784 3165 G HN 0.347 nan 8.290 nan 0.000 0.542 3166 Q N -0.624 118.721 119.800 -0.759 0.000 2.220 3166 Q HA 0.196 4.536 4.340 -0.000 0.000 0.205 3166 Q C 0.062 175.693 176.000 -0.615 0.000 0.865 3166 Q CA -0.230 54.855 55.803 -1.196 0.000 0.960 3166 Q CB 0.495 28.491 28.738 -1.236 0.000 1.097 3166 Q HN 0.564 nan 8.270 nan 0.000 0.493 3167 E N 1.313 121.288 120.200 -0.374 0.000 2.389 3167 E HA -0.213 4.137 4.350 -0.000 0.000 0.243 3167 E C -0.893 175.551 176.600 -0.259 0.000 1.154 3167 E CA 0.093 56.348 56.400 -0.241 0.000 0.723 3167 E CB -0.407 29.304 29.700 0.020 0.000 1.261 3167 E HN 0.321 nan 8.360 nan 0.000 0.390 3168 R N -0.035 120.292 120.500 -0.288 0.000 2.265 3168 R HA 0.187 4.527 4.340 -0.000 0.000 0.314 3168 R C 0.332 176.527 176.300 -0.175 0.000 1.053 3168 R CA -0.065 55.960 56.100 -0.125 0.000 0.931 3168 R CB 0.429 30.705 30.300 -0.041 0.000 1.024 3168 R HN 0.186 nan 8.270 nan 0.000 0.457 3169 Y N 0.303 120.634 120.300 0.052 0.000 2.458 3169 Y HA 0.003 4.553 4.550 -0.000 0.000 0.256 3169 Y C 0.600 176.529 175.900 0.048 0.000 1.159 3169 Y CA -0.229 57.897 58.100 0.044 0.000 1.261 3169 Y CB 0.484 38.959 38.460 0.025 0.000 1.119 3169 Y HN 0.540 nan 8.280 nan 0.000 0.524 3170 D N 1.200 121.713 120.400 0.188 0.000 2.845 3170 D HA 0.057 4.697 4.640 -0.000 0.000 0.235 3170 D C 0.107 176.467 176.300 0.100 0.000 1.158 3170 D CA 0.210 54.297 54.000 0.144 0.000 0.990 3170 D CB -0.249 40.645 40.800 0.157 0.000 1.094 3170 D HN 0.209 nan 8.370 nan 0.000 0.486 3171 T N -3.722 110.857 114.554 0.042 0.000 2.838 3171 T HA 0.182 4.532 4.350 -0.000 0.000 0.292 3171 T C 0.830 175.525 174.700 -0.007 0.000 1.113 3171 T CA -0.956 61.117 62.100 -0.044 0.000 1.008 3171 T CB 1.149 69.962 68.868 -0.092 0.000 1.259 3171 T HN 0.091 nan 8.240 nan 0.000 0.520 3172 Y N 1.466 121.696 120.300 -0.117 0.000 2.151 3172 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 3172 Y C 2.635 178.512 175.900 -0.037 0.000 1.166 3172 Y CA 2.660 60.717 58.100 -0.072 0.000 1.163 3172 Y CB -0.225 38.185 38.460 -0.083 0.000 0.974 3172 Y HN 0.747 nan 8.280 nan 0.000 0.511 3173 S N -1.447 114.171 115.700 -0.137 0.000 2.456 3173 S HA 0.218 4.688 4.470 -0.000 0.000 0.224 3173 S C 1.771 176.316 174.600 -0.091 0.000 1.035 3173 S CA 0.484 58.578 58.200 -0.177 0.000 0.940 3173 S CB -0.174 63.013 63.200 -0.021 0.000 0.799 3173 S HN 0.980 nan 8.310 nan 0.000 0.508 3174 G N 2.150 110.937 108.800 -0.022 0.000 2.143 3174 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 3174 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 3174 G C -0.032 174.957 174.900 0.147 0.000 0.991 3174 G CA 0.358 45.493 45.100 0.059 0.000 0.689 3174 G HN 1.005 nan 8.290 nan 0.000 0.522 3175 R N -1.502 119.049 120.500 0.085 0.000 2.837 3175 R HA 0.817 5.157 4.340 -0.000 0.000 0.271 3175 R C -1.409 174.890 176.300 -0.003 0.000 0.993 3175 R CA -0.915 55.256 56.100 0.118 0.000 0.931 3175 R CB 2.038 32.391 30.300 0.089 0.000 1.206 3175 R HN 0.304 nan 8.270 nan 0.000 0.474 3176 V N 2.213 122.137 119.914 0.015 0.000 2.588 3176 V HA 0.257 4.377 4.120 -0.000 0.000 0.304 3176 V C -0.039 176.108 176.094 0.088 0.000 1.042 3176 V CA -1.032 61.237 62.300 -0.052 0.000 0.877 3176 V CB 1.782 33.439 31.823 -0.277 0.000 0.996 3176 V HN 0.668 nan 8.190 nan 0.000 0.425 3177 V N 6.009 125.998 119.914 0.124 0.000 2.720 3177 V HA 0.014 4.134 4.120 -0.000 0.000 0.307 3177 V C 1.944 178.142 176.094 0.173 0.000 1.071 3177 V CA 0.787 63.184 62.300 0.162 0.000 1.199 3177 V CB 0.725 32.673 31.823 0.208 0.000 0.900 3177 V HN 0.972 nan 8.190 nan 0.000 0.494 3178 R N 3.593 124.169 120.500 0.126 0.000 2.190 3178 R HA -0.302 4.038 4.340 -0.000 0.000 0.255 3178 R C 1.921 178.268 176.300 0.079 0.000 1.143 3178 R CA 2.877 59.033 56.100 0.094 0.000 0.965 3178 R CB -0.595 29.749 30.300 0.073 0.000 0.889 3178 R HN 1.006 nan 8.270 nan 0.000 0.448 3179 H N -1.074 117.983 119.070 -0.021 0.000 2.387 3179 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 3179 H C 1.209 176.377 175.328 -0.266 0.000 1.099 3179 H CA 2.239 58.181 56.048 -0.178 0.000 1.315 3179 H CB -0.188 29.405 29.762 -0.282 0.000 1.380 3179 H HN 0.281 nan 8.280 nan 0.000 0.513 3180 F N -0.171 119.753 119.950 -0.044 0.000 2.721 3180 F HA 0.236 4.763 4.527 0.000 0.000 0.301 3180 F C 0.901 176.670 175.800 -0.051 0.000 1.096 3180 F CA -0.312 57.637 58.000 -0.084 0.000 1.308 3180 F CB 0.338 39.344 39.000 0.009 0.000 1.086 3180 F HN -0.158 nan 8.300 nan 0.000 0.587 3181 K N 0.707 121.182 120.400 0.125 0.000 2.419 3181 K HA 0.227 4.547 4.320 -0.000 0.000 0.282 3181 K C 1.109 177.741 176.600 0.052 0.000 1.056 3181 K CA 0.964 57.329 56.287 0.130 0.000 1.035 3181 K CB -0.020 32.550 32.500 0.117 0.000 0.921 3181 K HN 0.371 nan 8.250 nan 0.000 0.472 3182 G N 2.215 111.065 108.800 0.083 0.000 2.148 3182 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 3182 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 3182 G C 0.778 175.619 174.900 -0.097 0.000 0.981 3182 G CA 0.755 45.855 45.100 0.000 0.000 0.670 3182 G HN 0.710 nan 8.290 nan 0.000 0.528 3183 S N -0.836 114.810 115.700 -0.089 0.000 2.406 3183 S HA 0.115 4.585 4.470 -0.000 0.000 0.228 3183 S C 2.211 176.586 174.600 -0.375 0.000 1.020 3183 S CA 1.465 59.478 58.200 -0.312 0.000 0.965 3183 S CB -0.200 62.954 63.200 -0.076 0.000 0.798 3183 S HN 0.567 nan 8.310 nan 0.000 0.488 3184 M N 1.479 121.093 119.600 0.023 0.000 2.132 3184 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 3184 M C 2.389 178.702 176.300 0.022 0.000 1.065 3184 M CA 1.890 57.295 55.300 0.175 0.000 1.122 3184 M CB -0.246 32.523 32.600 0.283 0.000 1.365 3184 M HN 0.470 nan 8.290 nan 0.000 0.411 3185 E N 0.020 120.204 120.200 -0.027 0.000 2.085 3185 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 3185 E C 1.837 178.378 176.600 -0.099 0.000 0.994 3185 E CA 1.464 57.838 56.400 -0.044 0.000 0.801 3185 E CB 0.031 29.705 29.700 -0.043 0.000 0.743 3185 E HN 0.504 nan 8.360 nan 0.000 0.453 3186 E N -0.242 119.814 120.200 -0.240 0.000 2.031 3186 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 3186 E C 1.914 178.403 176.600 -0.185 0.000 0.994 3186 E CA 1.406 57.615 56.400 -0.317 0.000 0.800 3186 E CB -0.349 29.006 29.700 -0.575 0.000 0.752 3186 E HN 0.508 nan 8.360 nan 0.000 0.447 3187 W N 1.481 122.770 121.300 -0.017 0.000 2.342 3187 W HA -0.188 4.472 4.660 -0.000 0.000 0.297 3187 W C 2.575 179.052 176.519 -0.069 0.000 1.213 3187 W CA 0.300 57.609 57.345 -0.059 0.000 1.251 3187 W CB -0.315 29.067 29.460 -0.131 0.000 1.136 3187 W HN 0.162 nan 8.180 nan 0.000 0.526 3188 Q N 0.536 120.414 119.800 0.129 0.000 2.030 3188 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 3188 Q C 2.542 178.576 176.000 0.057 0.000 0.986 3188 Q CA 1.884 57.724 55.803 0.063 0.000 0.843 3188 Q CB -0.751 28.008 28.738 0.035 0.000 0.904 3188 Q HN 0.344 nan 8.270 nan 0.000 0.420 3189 A N 0.700 123.542 122.820 0.036 0.000 1.978 3189 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 3189 A C 1.843 179.455 177.584 0.047 0.000 1.170 3189 A CA 1.378 53.431 52.037 0.027 0.000 0.636 3189 A CB -0.433 18.566 19.000 -0.002 0.000 0.810 3189 A HN 0.330 nan 8.150 nan 0.000 0.448 3190 M N -1.003 118.647 119.600 0.083 0.000 2.568 3190 M HA 0.188 4.668 4.480 -0.000 0.000 0.226 3190 M C 1.299 177.653 176.300 0.090 0.000 1.148 3190 M CA 0.659 56.021 55.300 0.104 0.000 1.007 3190 M CB 0.101 32.809 32.600 0.182 0.000 1.651 3190 M HN 0.596 nan 8.290 nan 0.000 0.488 3191 G N 0.556 109.401 108.800 0.075 0.000 2.168 3191 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.263 3191 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.263 3191 G C 0.153 175.080 174.900 0.044 0.000 0.977 3191 G CA -0.017 45.121 45.100 0.064 0.000 0.659 3191 G HN 0.352 nan 8.290 nan 0.000 0.533 3192 V N 1.481 121.417 119.914 0.036 0.000 2.617 3192 V HA 0.103 4.223 4.120 -0.000 0.000 0.304 3192 V C 1.889 177.938 176.094 -0.075 0.000 1.040 3192 V CA 1.324 63.603 62.300 -0.035 0.000 1.149 3192 V CB 1.083 32.863 31.823 -0.071 0.000 0.914 3192 V HN 0.407 nan 8.190 nan 0.000 0.487 3193 M N 3.101 122.642 119.600 -0.098 0.000 2.248 3193 M HA 0.093 4.573 4.480 -0.000 0.000 0.265 3193 M C 0.641 176.849 176.300 -0.152 0.000 1.079 3193 M CA 1.094 56.323 55.300 -0.118 0.000 1.150 3193 M CB 0.006 32.556 32.600 -0.084 0.000 1.366 3193 M HN 0.977 nan 8.290 nan 0.000 0.433 3194 N N -1.720 116.876 118.700 -0.173 0.000 3.185 3194 N HA 0.165 4.905 4.740 -0.000 0.000 0.238 3194 N C -1.942 173.440 175.510 -0.214 0.000 1.451 3194 N CA -0.685 52.272 53.050 -0.156 0.000 0.888 3194 N CB 1.061 39.503 38.487 -0.075 0.000 1.413 3194 N HN 0.001 nan 8.380 nan 0.000 0.511 3195 Y N -0.334 119.916 120.300 -0.082 0.000 2.360 3195 Y HA 0.437 4.987 4.550 -0.000 0.000 0.337 3195 Y C 0.466 176.314 175.900 -0.087 0.000 1.039 3195 Y CA -0.251 57.787 58.100 -0.102 0.000 1.109 3195 Y CB 1.598 39.979 38.460 -0.131 0.000 1.201 3195 Y HN 0.764 nan 8.280 nan 0.000 0.458 3196 E N 0.340 120.602 120.200 0.104 0.000 2.390 3196 E HA 0.497 4.847 4.350 -0.000 0.000 0.242 3196 E C -0.898 175.730 176.600 0.046 0.000 0.907 3196 E CA -0.750 55.685 56.400 0.059 0.000 0.884 3196 E CB 1.139 30.862 29.700 0.038 0.000 1.788 3196 E HN 0.528 nan 8.360 nan 0.000 0.427 3197 M N -0.731 118.892 119.600 0.038 0.000 2.268 3197 M HA 0.315 4.795 4.480 -0.000 0.000 0.355 3197 M C -0.124 176.191 176.300 0.024 0.000 0.938 3197 M CA 0.266 55.584 55.300 0.031 0.000 1.025 3197 M CB 0.751 33.377 32.600 0.042 0.000 1.773 3197 M HN 0.504 nan 8.290 nan 0.000 0.613 3198 E N -0.876 119.336 120.200 0.020 0.000 2.535 3198 E HA 0.074 4.424 4.350 -0.000 0.000 0.216 3198 E C 1.770 178.372 176.600 0.003 0.000 0.845 3198 E CA 0.592 57.000 56.400 0.014 0.000 1.306 3198 E CB 0.403 30.113 29.700 0.018 0.000 1.291 3198 E HN 0.297 nan 8.360 nan 0.000 0.635 3199 S N 0.935 116.638 115.700 0.004 0.000 2.383 3199 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 3199 S C 2.248 176.845 174.600 -0.005 0.000 1.026 3199 S CA 0.946 59.145 58.200 -0.002 0.000 0.981 3199 S CB -0.321 62.879 63.200 -0.000 0.000 0.818 3199 S HN 0.226 nan 8.310 nan 0.000 0.472 3200 A N 1.861 124.682 122.820 0.002 0.000 1.883 3200 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 3200 A C 2.447 180.040 177.584 0.016 0.000 1.186 3200 A CA 2.294 54.340 52.037 0.015 0.000 0.624 3200 A CB -1.768 17.246 19.000 0.023 0.000 0.822 3200 A HN 0.581 nan 8.150 nan 0.000 0.444 3201 T N -0.050 114.508 114.554 0.006 0.000 2.643 3201 T HA -0.128 4.222 4.350 -0.000 0.000 0.264 3201 T C 1.876 176.514 174.700 -0.104 0.000 1.045 3201 T CA 1.510 63.605 62.100 -0.008 0.000 1.155 3201 T CB -0.479 68.394 68.868 0.008 0.000 0.863 3201 T HN 0.349 nan 8.240 nan 0.000 0.420 3202 L N 1.181 122.343 121.223 -0.102 0.000 1.971 3202 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 3202 L C 2.250 179.031 176.870 -0.150 0.000 1.072 3202 L CA 1.780 56.524 54.840 -0.160 0.000 0.758 3202 L CB -0.824 41.177 42.059 -0.097 0.000 0.889 3202 L HN 0.257 nan 8.230 nan 0.000 0.433 3203 L N -1.273 119.912 121.223 -0.063 0.000 2.046 3203 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 3203 L C 2.356 179.224 176.870 -0.004 0.000 1.077 3203 L CA 1.765 56.596 54.840 -0.015 0.000 0.747 3203 L CB -1.190 40.883 42.059 0.025 0.000 0.896 3203 L HN 0.334 nan 8.230 nan 0.000 0.432 3204 T N 0.486 115.033 114.554 -0.012 0.000 2.737 3204 T HA -0.196 4.154 4.350 -0.000 0.000 0.265 3204 T C 1.856 176.446 174.700 -0.183 0.000 1.038 3204 T CA 1.842 63.941 62.100 -0.001 0.000 1.144 3204 T CB -0.235 68.659 68.868 0.044 0.000 0.866 3204 T HN 0.454 nan 8.240 nan 0.000 0.434 3205 M N 0.165 119.538 119.600 -0.377 0.000 2.229 3205 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 3205 M C 2.175 178.194 176.300 -0.468 0.000 1.063 3205 M CA 1.486 56.316 55.300 -0.783 0.000 1.114 3205 M CB -0.987 30.688 32.600 -1.543 0.000 1.387 3205 M HN 0.171 nan 8.290 nan 0.000 0.420 3206 C N 1.224 120.350 119.300 -0.290 0.000 2.522 3206 C HA 0.243 4.703 4.460 -0.000 0.000 0.280 3206 C C 3.230 178.198 174.990 -0.037 0.000 1.303 3206 C CA 0.792 59.716 59.018 -0.156 0.000 1.709 3206 C CB -1.057 26.623 27.740 -0.100 0.000 2.071 3206 C HN 0.755 nan 8.230 nan 0.000 0.492 3207 A N 0.999 123.836 122.820 0.028 0.000 2.131 3207 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 3207 A C 2.057 179.755 177.584 0.190 0.000 1.158 3207 A CA 2.082 54.216 52.037 0.161 0.000 0.665 3207 A CB -0.506 18.673 19.000 0.299 0.000 0.795 3207 A HN 0.725 nan 8.150 nan 0.000 0.460 3208 S N -2.361 113.332 115.700 -0.012 0.000 2.554 3208 S HA 0.254 4.724 4.470 -0.000 0.000 0.226 3208 S C 0.716 175.289 174.600 -0.046 0.000 0.980 3208 S CA -0.011 58.122 58.200 -0.112 0.000 0.939 3208 S CB 0.154 63.058 63.200 -0.493 0.000 0.832 3208 S HN 0.601 nan 8.310 nan 0.000 0.486 3209 Q N 0.371 120.157 119.800 -0.022 0.000 2.023 3209 Q HA 0.319 4.659 4.340 -0.000 0.000 0.211 3209 Q C 0.561 176.576 176.000 0.024 0.000 0.787 3209 Q CA 0.025 55.825 55.803 -0.005 0.000 1.035 3209 Q CB 1.093 29.807 28.738 -0.040 0.000 1.221 3209 Q HN 0.615 nan 8.270 nan 0.000 0.443 3210 G N 1.695 110.522 108.800 0.044 0.000 2.249 3210 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.273 3210 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.273 3210 G C -0.134 174.807 174.900 0.069 0.000 1.036 3210 G CA 0.333 45.468 45.100 0.058 0.000 0.824 3210 G HN 0.261 nan 8.290 nan 0.000 0.504 3211 L N -0.645 120.622 121.223 0.074 0.000 2.325 3211 L HA 0.619 4.959 4.340 -0.000 0.000 0.278 3211 L C 0.945 177.892 176.870 0.129 0.000 1.023 3211 L CA -1.120 53.797 54.840 0.128 0.000 0.811 3211 L CB 1.454 43.616 42.059 0.173 0.000 1.249 3211 L HN 0.073 nan 8.230 nan 0.000 0.431 3212 R N 1.912 122.499 120.500 0.144 0.000 2.297 3212 R HA 0.746 5.086 4.340 -0.000 0.000 0.308 3212 R C -0.622 175.777 176.300 0.165 0.000 1.029 3212 R CA -0.395 55.778 56.100 0.122 0.000 0.929 3212 R CB 1.486 31.834 30.300 0.081 0.000 1.046 3212 R HN 0.718 nan 8.270 nan 0.000 0.461 3213 A N 1.429 124.324 122.820 0.125 0.000 2.475 3213 A HA 0.848 5.168 4.320 -0.000 0.000 0.301 3213 A C -0.774 176.856 177.584 0.077 0.000 1.059 3213 A CA -0.647 51.465 52.037 0.126 0.000 0.710 3213 A CB 2.268 21.322 19.000 0.089 0.000 1.288 3213 A HN 0.761 nan 8.150 nan 0.000 0.408 3214 G N -0.214 108.627 108.800 0.068 0.000 2.690 3214 G HA2 0.639 4.599 3.960 -0.000 0.000 0.291 3214 G HA3 0.639 4.599 3.960 -0.000 0.000 0.291 3214 G C -1.278 173.645 174.900 0.038 0.000 1.403 3214 G CA -0.434 44.689 45.100 0.039 0.000 0.864 3214 G HN 0.994 nan 8.290 nan 0.000 0.480 3215 M N 1.403 121.018 119.600 0.024 0.000 2.378 3215 M HA 0.699 5.179 4.480 -0.000 0.000 0.289 3215 M C -1.884 174.426 176.300 0.017 0.000 1.136 3215 M CA -0.900 54.414 55.300 0.024 0.000 0.917 3215 M CB 2.352 34.965 32.600 0.022 0.000 1.669 3215 M HN 0.618 nan 8.290 nan 0.000 0.461 3216 V N 3.942 123.868 119.914 0.019 0.000 2.789 3216 V HA 1.030 5.150 4.120 -0.000 0.000 0.311 3216 V C -1.591 174.518 176.094 0.025 0.000 1.073 3216 V CA -0.084 62.228 62.300 0.020 0.000 0.921 3216 V CB 1.991 33.824 31.823 0.016 0.000 1.009 3216 V HN 1.051 nan 8.190 nan 0.000 0.426 3217 A N 3.769 126.607 122.820 0.029 0.000 2.549 3217 A HA 0.892 5.212 4.320 -0.000 0.000 0.297 3217 A C -0.255 177.350 177.584 0.035 0.000 1.061 3217 A CA -0.140 51.914 52.037 0.029 0.000 0.690 3217 A CB 1.787 20.801 19.000 0.023 0.000 1.287 3217 A HN 1.603 nan 8.150 nan 0.000 0.402 3218 G N 0.057 108.877 108.800 0.034 0.000 2.356 3218 G HA2 0.523 4.483 3.960 -0.000 0.000 0.298 3218 G HA3 0.523 4.483 3.960 -0.000 0.000 0.298 3218 G C -0.424 174.486 174.900 0.016 0.000 1.145 3218 G CA -0.349 44.769 45.100 0.030 0.000 0.850 3218 G HN 0.950 nan 8.290 nan 0.000 0.487 3219 V N 3.355 123.274 119.914 0.008 0.000 2.470 3219 V HA 0.104 4.224 4.120 -0.000 0.000 0.276 3219 V C 1.271 177.361 176.094 -0.007 0.000 1.040 3219 V CA 0.135 62.433 62.300 -0.003 0.000 1.008 3219 V CB 0.653 32.469 31.823 -0.012 0.000 0.990 3219 V HN 0.763 nan 8.190 nan 0.000 0.477 3220 I N 3.277 123.847 120.570 -0.001 0.000 4.181 3220 I HA 0.511 4.681 4.170 -0.000 0.000 0.331 3220 I C 0.288 176.406 176.117 0.002 0.000 1.312 3220 I CA 0.335 61.635 61.300 0.001 0.000 1.146 3220 I CB 0.940 38.946 38.000 0.010 0.000 1.074 3220 I HN 0.416 nan 8.210 nan 0.000 0.402 3221 V N 1.045 120.959 119.914 -0.001 0.000 3.178 3221 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 3221 V C -1.857 174.229 176.094 -0.013 0.000 1.262 3221 V CA -0.582 61.718 62.300 -0.001 0.000 1.030 3221 V CB 2.492 34.322 31.823 0.011 0.000 1.074 3221 V HN 0.357 nan 8.190 nan 0.000 0.438 3222 N N 3.858 122.550 118.700 -0.014 0.000 2.448 3222 N HA 0.389 5.129 4.740 -0.000 0.000 0.279 3222 N C 0.618 176.121 175.510 -0.011 0.000 1.025 3222 N CA -0.609 52.426 53.050 -0.024 0.000 0.898 3222 N CB 1.910 40.374 38.487 -0.037 0.000 1.303 3222 N HN 0.618 nan 8.380 nan 0.000 0.495 3223 R N 0.729 121.226 120.500 -0.005 0.000 2.152 3223 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 3223 R C 1.617 177.925 176.300 0.013 0.000 1.117 3223 R CA 1.671 57.778 56.100 0.011 0.000 0.981 3223 R CB -0.681 29.640 30.300 0.035 0.000 0.870 3223 R HN 0.692 nan 8.270 nan 0.000 0.451 3224 T N -1.950 112.605 114.554 0.001 0.000 2.942 3224 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 3224 T C 1.020 175.721 174.700 0.002 0.000 1.062 3224 T CA 0.297 62.399 62.100 0.002 0.000 1.139 3224 T CB 0.132 68.996 68.868 -0.008 0.000 0.883 3224 T HN 0.213 nan 8.240 nan 0.000 0.468 3225 Q N 0.890 120.688 119.800 -0.003 0.000 2.237 3225 Q HA 0.468 4.808 4.340 -0.000 0.000 0.219 3225 Q C 0.941 176.944 176.000 0.005 0.000 0.999 3225 Q CA -0.778 55.025 55.803 0.001 0.000 0.959 3225 Q CB 1.006 29.742 28.738 -0.003 0.000 1.173 3225 Q HN 0.495 nan 8.270 nan 0.000 0.527 3226 Q N 0.581 120.385 119.800 0.007 0.000 2.480 3226 Q HA -0.045 4.295 4.340 -0.000 0.000 0.580 3226 Q C -0.986 175.020 176.000 0.009 0.000 1.058 3226 Q CA 0.228 56.037 55.803 0.010 0.000 0.593 3226 Q CB 0.263 29.007 28.738 0.010 0.000 4.374 3226 Q HN 0.553 nan 8.270 nan 0.000 0.282 3227 E N 0.753 120.959 120.200 0.010 0.000 2.560 3227 E HA -0.198 4.152 4.350 -0.000 0.000 0.158 3227 E C -0.678 175.927 176.600 0.008 0.000 1.709 3227 E CA 0.365 56.770 56.400 0.008 0.000 0.653 3227 E CB -1.619 28.084 29.700 0.004 0.000 1.090 3227 E HN 0.457 nan 8.360 nan 0.000 0.355 3228 I N 3.169 123.747 120.570 0.012 0.000 2.505 3228 I HA 0.048 4.218 4.170 -0.000 0.000 0.287 3228 I C -0.564 175.559 176.117 0.009 0.000 1.104 3228 I CA -1.574 59.734 61.300 0.014 0.000 1.387 3228 I CB 0.500 38.512 38.000 0.020 0.000 1.404 3228 I HN 0.308 nan 8.210 nan 0.000 0.528 3229 P HA 0.006 nan 4.420 nan 0.000 0.198 3229 P C -0.294 177.008 177.300 0.003 0.000 1.020 3229 P CA 0.654 63.755 63.100 0.002 0.000 0.835 3229 P CB 0.190 31.889 31.700 -0.002 0.000 0.659 3230 N N -4.373 114.329 118.700 0.002 0.000 2.935 3230 N HA 0.395 5.135 4.740 -0.000 0.000 0.248 3230 N C 0.074 175.585 175.510 0.002 0.000 1.276 3230 N CA 0.120 53.171 53.050 0.002 0.000 0.906 3230 N CB 0.719 39.206 38.487 -0.000 0.000 1.564 3230 N HN 0.041 nan 8.380 nan 0.000 0.500 3231 A N 0.867 123.688 122.820 0.002 0.000 1.972 3231 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 3231 A C 1.514 179.097 177.584 -0.001 0.000 1.169 3231 A CA 1.363 53.400 52.037 0.000 0.000 0.635 3231 A CB -0.327 18.673 19.000 -0.000 0.000 0.810 3231 A HN 0.716 nan 8.150 nan 0.000 0.446 3232 E N -0.843 119.356 120.200 -0.001 0.000 2.190 3232 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 3232 E C 1.900 178.498 176.600 -0.003 0.000 0.978 3232 E CA 1.297 57.696 56.400 -0.002 0.000 0.839 3232 E CB 0.000 29.700 29.700 -0.001 0.000 0.787 3232 E HN 0.627 nan 8.360 nan 0.000 0.473 3233 T N 0.942 115.494 114.554 -0.005 0.000 2.904 3233 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 3233 T C 1.949 176.643 174.700 -0.010 0.000 1.059 3233 T CA 0.785 62.880 62.100 -0.010 0.000 1.137 3233 T CB -0.050 68.811 68.868 -0.012 0.000 0.879 3233 T HN 0.111 nan 8.240 nan 0.000 0.467 3234 M N 0.535 120.132 119.600 -0.005 0.000 2.175 3234 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 3234 M C 2.538 178.838 176.300 0.000 0.000 1.063 3234 M CA 1.250 56.548 55.300 -0.002 0.000 1.119 3234 M CB -0.191 32.410 32.600 0.001 0.000 1.377 3234 M HN 0.009 nan 8.290 nan 0.000 0.415 3235 K N 0.126 120.526 120.400 -0.000 0.000 2.148 3235 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 3235 K C 1.843 178.448 176.600 0.008 0.000 1.050 3235 K CA 1.362 57.649 56.287 0.001 0.000 0.942 3235 K CB 0.014 32.512 32.500 -0.002 0.000 0.724 3235 K HN 0.458 nan 8.250 nan 0.000 0.446 3236 Q N -0.730 119.075 119.800 0.009 0.000 2.204 3236 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 3236 Q C 1.667 177.691 176.000 0.040 0.000 0.946 3236 Q CA 1.067 56.885 55.803 0.024 0.000 0.859 3236 Q CB 0.352 29.099 28.738 0.015 0.000 0.946 3236 Q HN 0.212 nan 8.270 nan 0.000 0.474 3237 T N 0.818 115.375 114.554 0.005 0.000 2.788 3237 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 3237 T C 1.519 176.250 174.700 0.053 0.000 1.044 3237 T CA 1.572 63.667 62.100 -0.007 0.000 1.139 3237 T CB -0.103 68.744 68.868 -0.035 0.000 0.867 3237 T HN 0.417 nan 8.240 nan 0.000 0.454 3238 E N 0.789 121.011 120.200 0.036 0.000 2.072 3238 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 3238 E C 2.231 178.856 176.600 0.041 0.000 0.985 3238 E CA 1.262 57.681 56.400 0.032 0.000 0.801 3238 E CB -0.104 29.603 29.700 0.012 0.000 0.750 3238 E HN 0.308 nan 8.360 nan 0.000 0.452 3239 S N -0.058 115.669 115.700 0.046 0.000 2.383 3239 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 3239 S C 1.688 176.320 174.600 0.055 0.000 1.026 3239 S CA 0.830 59.051 58.200 0.035 0.000 0.981 3239 S CB -0.467 62.750 63.200 0.029 0.000 0.818 3239 S HN 0.413 nan 8.310 nan 0.000 0.472 3240 H N 1.265 120.327 119.070 -0.014 0.000 2.265 3240 H HA -0.130 4.426 4.556 -0.000 0.000 0.295 3240 H C 2.420 177.741 175.328 -0.012 0.000 1.084 3240 H CA 1.788 57.829 56.048 -0.012 0.000 1.261 3240 H CB -0.320 29.437 29.762 -0.008 0.000 1.360 3240 H HN 0.430 nan 8.280 nan 0.000 0.487 3241 A N 0.280 123.183 122.820 0.140 0.000 1.933 3241 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 3241 A C 2.846 180.440 177.584 0.017 0.000 1.175 3241 A CA 1.492 53.570 52.037 0.070 0.000 0.628 3241 A CB -0.842 18.196 19.000 0.064 0.000 0.814 3241 A HN 0.274 nan 8.150 nan 0.000 0.444 3242 V N -0.045 119.874 119.914 0.009 0.000 2.255 3242 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 3242 V C 2.500 178.575 176.094 -0.032 0.000 1.051 3242 V CA 2.511 64.803 62.300 -0.014 0.000 1.018 3242 V CB -0.689 31.122 31.823 -0.021 0.000 0.641 3242 V HN 0.599 nan 8.190 nan 0.000 0.445 3243 K N -0.316 120.055 120.400 -0.048 0.000 2.089 3243 K HA -0.218 4.101 4.320 -0.000 0.000 0.210 3243 K C 1.892 178.449 176.600 -0.071 0.000 1.048 3243 K CA 1.963 58.206 56.287 -0.074 0.000 0.926 3243 K CB -0.384 32.043 32.500 -0.121 0.000 0.714 3243 K HN 0.432 nan 8.250 nan 0.000 0.448 3244 I N -0.629 119.900 120.570 -0.068 0.000 2.179 3244 I HA -0.269 3.900 4.170 -0.000 0.000 0.242 3244 I C 2.183 178.280 176.117 -0.034 0.000 1.088 3244 I CA 0.919 62.188 61.300 -0.051 0.000 1.357 3244 I CB -0.268 37.714 38.000 -0.030 0.000 1.051 3244 I HN 0.039 nan 8.210 nan 0.000 0.409 3245 V N 0.402 120.302 119.914 -0.022 0.000 2.407 3245 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 3245 V C 2.372 178.452 176.094 -0.023 0.000 1.055 3245 V CA 1.828 64.118 62.300 -0.016 0.000 1.049 3245 V CB 0.058 31.878 31.823 -0.005 0.000 0.662 3245 V HN 0.229 nan 8.190 nan 0.000 0.455 3246 V N -0.024 119.873 119.914 -0.028 0.000 2.358 3246 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 3246 V C 2.538 178.613 176.094 -0.032 0.000 1.047 3246 V CA 2.165 64.448 62.300 -0.029 0.000 1.035 3246 V CB -0.691 31.113 31.823 -0.033 0.000 0.658 3246 V HN 0.660 nan 8.190 nan 0.000 0.452 3247 E N 1.036 121.214 120.200 -0.037 0.000 2.077 3247 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 3247 E C 2.112 178.690 176.600 -0.036 0.000 0.989 3247 E CA 1.763 58.140 56.400 -0.038 0.000 0.800 3247 E CB -0.505 29.167 29.700 -0.047 0.000 0.746 3247 E HN 0.503 nan 8.360 nan 0.000 0.452 3248 A N 0.801 123.600 122.820 -0.035 0.000 1.902 3248 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 3248 A C 2.466 180.030 177.584 -0.033 0.000 1.181 3248 A CA 2.068 54.084 52.037 -0.035 0.000 0.623 3248 A CB -1.044 17.936 19.000 -0.033 0.000 0.818 3248 A HN 0.383 nan 8.150 nan 0.000 0.443 3249 A N -0.259 122.544 122.820 -0.029 0.000 1.948 3249 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 3249 A C 2.239 179.805 177.584 -0.029 0.000 1.177 3249 A CA 1.564 53.583 52.037 -0.030 0.000 0.636 3249 A CB -0.512 18.471 19.000 -0.028 0.000 0.815 3249 A HN 0.478 nan 8.150 nan 0.000 0.449 3250 R N -0.661 119.822 120.500 -0.028 0.000 2.091 3250 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 3250 R C 2.182 178.468 176.300 -0.024 0.000 1.136 3250 R CA 1.684 57.769 56.100 -0.025 0.000 0.959 3250 R CB -0.344 29.941 30.300 -0.025 0.000 0.856 3250 R HN 0.527 nan 8.270 nan 0.000 0.437 3251 R N 0.182 120.665 120.500 -0.028 0.000 2.236 3251 R HA 0.056 4.395 4.340 -0.000 0.000 0.208 3251 R C 1.790 178.075 176.300 -0.026 0.000 1.036 3251 R CA 0.533 56.616 56.100 -0.028 0.000 1.001 3251 R CB 0.067 30.347 30.300 -0.034 0.000 0.896 3251 R HN 0.147 nan 8.270 nan 0.000 0.464 3252 L N 0.146 121.352 121.223 -0.027 0.000 2.607 3252 L HA 0.188 4.528 4.340 -0.000 0.000 0.228 3252 L C 0.507 177.363 176.870 -0.024 0.000 1.123 3252 L CA -0.184 54.641 54.840 -0.026 0.000 0.890 3252 L CB 0.158 42.200 42.059 -0.029 0.000 1.103 3252 L HN 0.066 nan 8.230 nan 0.000 0.468 3253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 3253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 3253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 3253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502