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_B 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 0.000 176.315 176.300 0.025 0.000 2.045 9 D CA 0.000 54.012 54.000 0.020 0.000 0.868 9 D CB 0.000 40.815 40.800 0.025 0.000 0.688 10 V N 2.852 122.781 119.914 0.026 0.000 3.032 10 V HA 0.255 4.375 4.120 0.000 0.000 0.307 10 V C -0.080 176.047 176.094 0.054 0.000 1.097 10 V CA 0.563 62.883 62.300 0.032 0.000 1.191 10 V CB 1.165 33.006 31.823 0.031 0.000 0.964 10 V HN 0.600 nan 8.190 nan 0.000 0.494 11 N N 1.836 120.578 118.700 0.070 0.000 2.264 11 N HA 0.563 5.303 4.740 0.000 0.000 0.288 11 N C -0.802 174.809 175.510 0.169 0.000 1.094 11 N CA 0.017 53.139 53.050 0.120 0.000 0.817 11 N CB 2.427 40.994 38.487 0.134 0.000 1.604 11 N HN 0.907 nan 8.380 nan 0.000 0.473 12 T N -0.319 114.359 114.554 0.208 0.000 2.950 12 T HA 0.349 4.699 4.350 0.000 0.000 0.288 12 T C 1.218 176.092 174.700 0.291 0.000 1.035 12 T CA -0.709 61.536 62.100 0.243 0.000 1.028 12 T CB 1.190 70.147 68.868 0.148 0.000 1.109 12 T HN 0.305 nan 8.240 nan 0.000 0.514 13 L N 1.330 122.634 121.223 0.135 0.000 2.042 13 L HA 0.006 4.346 4.340 0.000 0.000 0.210 13 L C 2.542 179.377 176.870 -0.058 0.000 1.076 13 L CA 2.252 56.885 54.840 -0.345 0.000 0.749 13 L CB -1.378 40.237 42.059 -0.739 0.000 0.893 13 L HN 0.956 nan 8.230 nan 0.000 0.432 14 T N -0.257 114.300 114.554 0.005 0.000 2.684 14 T HA -0.244 4.106 4.350 0.000 0.000 0.267 14 T C 1.968 176.700 174.700 0.054 0.000 1.036 14 T CA 1.799 63.909 62.100 0.016 0.000 1.148 14 T CB -0.320 68.561 68.868 0.021 0.000 0.863 14 T HN 0.412 nan 8.240 nan 0.000 0.436 15 R N -0.159 120.400 120.500 0.098 0.000 2.075 15 R HA -0.077 4.263 4.340 0.000 0.000 0.232 15 R C 2.261 178.643 176.300 0.136 0.000 1.126 15 R CA 1.293 57.454 56.100 0.102 0.000 0.963 15 R CB -0.534 29.835 30.300 0.114 0.000 0.858 15 R HN 0.389 nan 8.270 nan 0.000 0.435 16 F N 1.020 121.007 119.950 0.063 0.000 2.046 16 F HA -0.206 4.320 4.527 -0.000 0.000 0.297 16 F C 2.031 177.852 175.800 0.035 0.000 1.123 16 F CA 1.789 59.841 58.000 0.087 0.000 1.199 16 F CB -0.538 38.591 39.000 0.214 0.000 0.972 16 F HN -0.183 nan 8.300 nan 0.000 0.474 17 V N 0.450 120.428 119.914 0.106 0.000 2.407 17 V HA -0.325 3.795 4.120 0.000 0.000 0.248 17 V C 2.312 178.347 176.094 -0.098 0.000 1.055 17 V CA 1.977 64.249 62.300 -0.046 0.000 1.049 17 V CB -0.659 31.158 31.823 -0.011 0.000 0.662 17 V HN 0.502 nan 8.190 nan 0.000 0.455 18 M N -0.225 119.342 119.600 -0.056 0.000 2.132 18 M HA -0.103 4.377 4.480 0.000 0.000 0.263 18 M C 1.979 178.232 176.300 -0.078 0.000 1.065 18 M CA 1.706 56.974 55.300 -0.054 0.000 1.122 18 M CB -0.717 31.867 32.600 -0.025 0.000 1.365 18 M HN 0.229 nan 8.290 nan 0.000 0.411 19 E N 0.097 120.235 120.200 -0.104 0.000 2.028 19 E HA -0.173 4.177 4.350 0.000 0.000 0.191 19 E C 1.913 178.414 176.600 -0.165 0.000 0.988 19 E CA 1.268 57.597 56.400 -0.119 0.000 0.799 19 E CB -0.170 29.459 29.700 -0.118 0.000 0.755 19 E HN 0.502 nan 8.360 nan 0.000 0.447 20 E N -0.314 119.715 120.200 -0.285 0.000 2.160 20 E HA -0.134 4.216 4.350 0.000 0.000 0.195 20 E C 1.987 178.501 176.600 -0.143 0.000 0.991 20 E CA 1.009 57.250 56.400 -0.264 0.000 0.810 20 E CB -0.501 28.954 29.700 -0.408 0.000 0.742 20 E HN 0.364 nan 8.360 nan 0.000 0.466 21 G N 1.029 109.757 108.800 -0.120 0.000 2.403 21 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 21 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 21 G C 1.743 176.615 174.900 -0.046 0.000 1.154 21 G CA 0.095 45.155 45.100 -0.067 0.000 0.784 21 G HN 0.071 nan 8.290 nan 0.000 0.538 22 R N 0.743 121.211 120.500 -0.054 0.000 2.092 22 R HA 0.052 4.392 4.340 0.000 0.000 0.231 22 R C 2.514 178.794 176.300 -0.033 0.000 1.119 22 R CA 0.946 57.024 56.100 -0.037 0.000 0.970 22 R CB -0.479 29.799 30.300 -0.037 0.000 0.864 22 R HN 0.367 nan 8.270 nan 0.000 0.440 23 K N -0.146 120.227 120.400 -0.046 0.000 2.147 23 K HA -0.022 4.298 4.320 0.000 0.000 0.205 23 K C 1.929 178.515 176.600 -0.023 0.000 1.049 23 K CA 1.258 57.523 56.287 -0.036 0.000 0.936 23 K CB -0.086 32.384 32.500 -0.050 0.000 0.722 23 K HN 0.100 nan 8.250 nan 0.000 0.446 24 A N 1.291 124.097 122.820 -0.022 0.000 2.070 24 A HA -0.129 4.191 4.320 0.000 0.000 0.220 24 A C 0.379 177.966 177.584 0.005 0.000 1.159 24 A CA 0.695 52.730 52.037 -0.003 0.000 0.656 24 A CB -0.365 18.638 19.000 0.005 0.000 0.800 24 A HN 0.370 nan 8.150 nan 0.000 0.453 25 R N -1.448 119.052 120.500 -0.001 0.000 3.264 25 R HA -0.172 4.168 4.340 0.000 0.000 0.251 25 R C 0.589 176.896 176.300 0.012 0.000 0.971 25 R CA 0.161 56.263 56.100 0.003 0.000 0.658 25 R CB -2.385 27.916 30.300 0.002 0.000 1.095 25 R HN 0.676 nan 8.270 nan 0.000 0.443 26 G N -0.487 108.325 108.800 0.019 0.000 3.122 26 G HA2 0.340 4.300 3.960 0.000 0.000 0.180 26 G HA3 0.340 4.300 3.960 0.000 0.000 0.180 26 G C 1.031 175.950 174.900 0.031 0.000 1.279 26 G CA 0.084 45.203 45.100 0.032 0.000 0.987 26 G HN 0.177 nan 8.290 nan 0.000 0.589 27 T N -3.338 111.243 114.554 0.046 0.000 3.023 27 T HA 0.296 4.646 4.350 0.000 0.000 0.266 27 T C 1.862 176.587 174.700 0.042 0.000 1.093 27 T CA 1.374 63.500 62.100 0.043 0.000 1.129 27 T CB -0.076 68.825 68.868 0.055 0.000 0.899 27 T HN 2.213 nan 8.240 nan 0.000 0.491 28 G N 0.898 109.728 108.800 0.050 0.000 2.175 28 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 28 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 28 G C 0.629 175.556 174.900 0.045 0.000 0.982 28 G CA 0.412 45.530 45.100 0.030 0.000 0.641 28 G HN 0.541 nan 8.290 nan 0.000 0.527 29 E N -0.607 119.656 120.200 0.106 0.000 2.038 29 E HA -0.091 4.259 4.350 0.000 0.000 0.195 29 E C 2.485 179.126 176.600 0.069 0.000 1.000 29 E CA 1.402 57.894 56.400 0.153 0.000 0.803 29 E CB -0.131 29.746 29.700 0.296 0.000 0.750 29 E HN 0.413 nan 8.360 nan 0.000 0.448 30 L N 1.103 122.330 121.223 0.007 0.000 2.079 30 L HA -0.193 4.147 4.340 0.000 0.000 0.210 30 L C 2.236 179.000 176.870 -0.176 0.000 1.081 30 L CA 1.889 56.540 54.840 -0.314 0.000 0.752 30 L CB -0.756 41.086 42.059 -0.361 0.000 0.896 30 L HN 0.079 nan 8.230 nan 0.000 0.433 31 T N -1.004 113.498 114.554 -0.087 0.000 2.746 31 T HA -0.231 4.119 4.350 0.000 0.000 0.267 31 T C 1.837 176.492 174.700 -0.075 0.000 1.039 31 T CA 1.785 63.839 62.100 -0.076 0.000 1.142 31 T CB -0.099 68.740 68.868 -0.050 0.000 0.866 31 T HN 0.459 nan 8.240 nan 0.000 0.444 32 Q N 0.154 119.925 119.800 -0.049 0.000 2.119 32 Q HA 0.057 4.397 4.340 0.000 0.000 0.201 32 Q C 2.310 178.276 176.000 -0.057 0.000 0.972 32 Q CA 0.932 56.713 55.803 -0.037 0.000 0.847 32 Q CB -0.264 28.473 28.738 -0.002 0.000 0.903 32 Q HN 0.447 nan 8.270 nan 0.000 0.433 33 L N 0.265 121.440 121.223 -0.079 0.000 1.994 33 L HA -0.215 4.125 4.340 0.000 0.000 0.208 33 L C 1.975 178.740 176.870 -0.174 0.000 1.071 33 L CA 1.266 56.037 54.840 -0.115 0.000 0.745 33 L CB -0.124 41.837 42.059 -0.164 0.000 0.892 33 L HN 0.268 nan 8.230 nan 0.000 0.431 34 L N -0.306 120.799 121.223 -0.196 0.000 2.083 34 L HA -0.239 4.101 4.340 0.000 0.000 0.209 34 L C 2.192 178.937 176.870 -0.207 0.000 1.083 34 L CA 1.761 56.461 54.840 -0.234 0.000 0.752 34 L CB -0.776 41.165 42.059 -0.196 0.000 0.899 34 L HN 0.418 nan 8.230 nan 0.000 0.433 35 N N -0.678 117.936 118.700 -0.142 0.000 2.069 35 N HA -0.172 4.568 4.740 0.000 0.000 0.191 35 N C 1.940 177.387 175.510 -0.105 0.000 1.031 35 N CA 1.477 54.463 53.050 -0.107 0.000 0.852 35 N CB 0.002 38.447 38.487 -0.070 0.000 1.018 35 N HN 0.198 nan 8.380 nan 0.000 0.423 36 S N 0.966 116.602 115.700 -0.106 0.000 2.368 36 S HA -0.105 4.365 4.470 0.000 0.000 0.225 36 S C 1.856 176.367 174.600 -0.147 0.000 1.030 36 S CA 0.676 58.817 58.200 -0.099 0.000 0.999 36 S CB -0.336 62.818 63.200 -0.077 0.000 0.844 36 S HN 0.212 nan 8.310 nan 0.000 0.459 37 L N 1.640 122.728 121.223 -0.225 0.000 2.046 37 L HA -0.079 4.261 4.340 0.000 0.000 0.208 37 L C 2.547 179.265 176.870 -0.254 0.000 1.077 37 L CA 1.512 56.161 54.840 -0.319 0.000 0.747 37 L CB -1.141 40.611 42.059 -0.513 0.000 0.896 37 L HN 0.527 nan 8.230 nan 0.000 0.432 38 C N -1.078 118.089 119.300 -0.223 0.000 2.413 38 C HA -0.198 4.262 4.460 0.000 0.000 0.276 38 C C 2.717 177.734 174.990 0.044 0.000 1.236 38 C CA 1.706 60.656 59.018 -0.113 0.000 1.735 38 C CB -1.125 26.546 27.740 -0.115 0.000 2.031 38 C HN 0.651 nan 8.230 nan 0.000 0.474 39 T N 0.968 115.516 114.554 -0.009 0.000 2.746 39 T HA -0.063 4.287 4.350 0.000 0.000 0.267 39 T C 2.152 176.851 174.700 -0.002 0.000 1.039 39 T CA 1.786 63.888 62.100 0.004 0.000 1.142 39 T CB -0.581 68.273 68.868 -0.022 0.000 0.866 39 T HN 0.741 nan 8.240 nan 0.000 0.444 40 A N 0.981 123.777 122.820 -0.040 0.000 1.877 40 A HA -0.058 4.262 4.320 0.000 0.000 0.216 40 A C 2.585 180.174 177.584 0.008 0.000 1.186 40 A CA 1.359 53.369 52.037 -0.046 0.000 0.620 40 A CB -1.079 17.856 19.000 -0.108 0.000 0.822 40 A HN 0.346 nan 8.150 nan 0.000 0.443 41 V N 0.342 120.284 119.914 0.047 0.000 2.332 41 V HA -0.302 3.818 4.120 0.000 0.000 0.248 41 V C 2.479 178.706 176.094 0.222 0.000 1.055 41 V CA 2.396 64.809 62.300 0.188 0.000 1.038 41 V CB -0.662 31.285 31.823 0.208 0.000 0.651 41 V HN 0.553 nan 8.190 nan 0.000 0.450 42 K N 0.073 120.572 120.400 0.165 0.000 2.057 42 K HA -0.139 4.181 4.320 0.000 0.000 0.207 42 K C 2.328 178.931 176.600 0.006 0.000 1.049 42 K CA 1.480 57.803 56.287 0.061 0.000 0.931 42 K CB -0.422 32.072 32.500 -0.010 0.000 0.714 42 K HN 0.484 nan 8.250 nan 0.000 0.440 43 A N 1.730 124.549 122.820 -0.003 0.000 1.877 43 A HA -0.156 4.164 4.320 0.000 0.000 0.216 43 A C 2.146 179.693 177.584 -0.063 0.000 1.186 43 A CA 1.316 53.334 52.037 -0.033 0.000 0.620 43 A CB -0.621 18.360 19.000 -0.030 0.000 0.822 43 A HN 0.172 nan 8.150 nan 0.000 0.443 44 I N -0.788 119.742 120.570 -0.067 0.000 2.179 44 I HA -0.234 3.936 4.170 0.000 0.000 0.242 44 I C 2.835 178.747 176.117 -0.342 0.000 1.088 44 I CA 1.528 62.724 61.300 -0.174 0.000 1.357 44 I CB -0.407 37.511 38.000 -0.136 0.000 1.051 44 I HN 0.415 nan 8.210 nan 0.000 0.409 45 S N 0.101 115.633 115.700 -0.280 0.000 2.365 45 S HA -0.269 4.201 4.470 0.000 0.000 0.225 45 S C 2.306 176.813 174.600 -0.156 0.000 1.039 45 S CA 2.197 60.248 58.200 -0.250 0.000 1.033 45 S CB -0.369 62.871 63.200 0.068 0.000 0.887 45 S HN 0.492 nan 8.310 nan 0.000 0.447 46 S N 0.693 116.333 115.700 -0.100 0.000 2.359 46 S HA -0.091 4.379 4.470 0.000 0.000 0.224 46 S C 2.081 176.633 174.600 -0.081 0.000 1.035 46 S CA 1.660 59.816 58.200 -0.074 0.000 1.018 46 S CB -0.855 62.310 63.200 -0.059 0.000 0.876 46 S HN 0.695 nan 8.310 nan 0.000 0.448 47 A N 0.800 123.560 122.820 -0.100 0.000 1.877 47 A HA -0.006 4.314 4.320 0.000 0.000 0.216 47 A C 2.385 179.909 177.584 -0.100 0.000 1.186 47 A CA 1.831 53.816 52.037 -0.087 0.000 0.620 47 A CB -1.172 17.776 19.000 -0.087 0.000 0.822 47 A HN 0.470 nan 8.150 nan 0.000 0.443 48 V N -0.105 119.705 119.914 -0.173 0.000 2.332 48 V HA -0.227 3.893 4.120 0.000 0.000 0.248 48 V C 2.346 178.388 176.094 -0.087 0.000 1.055 48 V CA 2.207 64.408 62.300 -0.164 0.000 1.038 48 V CB -0.805 30.824 31.823 -0.323 0.000 0.651 48 V HN 0.444 nan 8.190 nan 0.000 0.450 49 R N 0.173 120.628 120.500 -0.076 0.000 2.328 49 R HA 0.103 4.443 4.340 0.000 0.000 0.206 49 R C 0.676 176.958 176.300 -0.030 0.000 0.990 49 R CA -0.042 56.036 56.100 -0.037 0.000 1.085 49 R CB -0.489 29.796 30.300 -0.026 0.000 0.998 49 R HN 0.297 nan 8.270 nan 0.000 0.484 50 K N -1.764 118.616 120.400 -0.032 0.000 3.129 50 K HA -0.187 4.133 4.320 0.000 0.000 0.273 50 K C -0.426 176.170 176.600 -0.008 0.000 1.123 50 K CA 0.953 57.230 56.287 -0.017 0.000 0.800 50 K CB -2.590 29.899 32.500 -0.019 0.000 1.238 50 K HN 0.357 nan 8.250 nan 0.000 0.492 51 A N 0.201 123.013 122.820 -0.014 0.000 2.524 51 A HA 0.437 4.757 4.320 0.000 0.000 0.250 51 A C 1.635 179.228 177.584 0.015 0.000 1.078 51 A CA 1.289 53.323 52.037 -0.005 0.000 0.761 51 A CB -0.034 18.955 19.000 -0.019 0.000 1.012 51 A HN 1.241 nan 8.150 nan 0.000 0.500 52 G N 1.877 110.704 108.800 0.046 0.000 2.179 52 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 52 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 52 G C 0.920 175.906 174.900 0.144 0.000 0.977 52 G CA 0.501 45.663 45.100 0.103 0.000 0.641 52 G HN 1.293 nan 8.290 nan 0.000 0.533 53 I N 0.602 121.228 120.570 0.092 0.000 2.502 53 I HA -0.041 4.129 4.170 0.000 0.000 0.258 53 I C 2.771 178.983 176.117 0.159 0.000 1.172 53 I CA 2.047 63.417 61.300 0.116 0.000 1.430 53 I CB -0.207 37.813 38.000 0.035 0.000 1.086 53 I HN 0.408 nan 8.210 nan 0.000 0.440 54 A N -0.005 122.875 122.820 0.100 0.000 1.940 54 A HA -0.300 4.020 4.320 0.000 0.000 0.219 54 A C 1.902 179.519 177.584 0.056 0.000 1.176 54 A CA 2.090 54.158 52.037 0.052 0.000 0.631 54 A CB -1.038 17.952 19.000 -0.017 0.000 0.814 54 A HN 0.603 nan 8.150 nan 0.000 0.446 55 H N -1.190 117.925 119.070 0.076 0.000 2.423 55 H HA 0.009 4.565 4.556 -0.000 0.000 0.297 55 H C 1.881 177.252 175.328 0.073 0.000 1.075 55 H CA 1.171 57.255 56.048 0.060 0.000 1.342 55 H CB -0.015 29.768 29.762 0.034 0.000 1.395 55 H HN 0.281 nan 8.280 nan 0.000 0.530 56 L N -0.224 121.135 121.223 0.226 0.000 2.131 56 L HA -0.186 4.154 4.340 0.000 0.000 0.210 56 L C 0.493 177.390 176.870 0.045 0.000 1.092 56 L CA 1.767 56.696 54.840 0.148 0.000 0.759 56 L CB -0.535 41.661 42.059 0.229 0.000 0.903 56 L HN 0.370 nan 8.230 nan 0.000 0.435 57 Y N -0.382 119.922 120.300 0.006 0.000 2.683 57 Y HA 0.356 4.906 4.550 0.000 0.000 0.297 57 Y C 1.543 177.427 175.900 -0.026 0.000 1.147 57 Y CA 0.038 58.133 58.100 -0.009 0.000 1.274 57 Y CB -0.212 38.241 38.460 -0.012 0.000 1.143 57 Y HN 0.290 nan 8.280 nan 0.000 0.527 58 G N 0.639 109.467 108.800 0.046 0.000 2.176 58 G HA2 -0.350 3.610 3.960 0.000 0.000 0.252 58 G HA3 -0.350 3.610 3.960 0.000 0.000 0.252 58 G C 1.261 176.142 174.900 -0.033 0.000 1.024 58 G CA 0.581 45.682 45.100 0.001 0.000 0.755 58 G HN 0.590 nan 8.290 nan 0.000 0.507 59 I N -0.342 120.176 120.570 -0.087 0.000 2.335 59 I HA 0.008 4.178 4.170 0.000 0.000 0.251 59 I C 2.330 178.363 176.117 -0.140 0.000 1.129 59 I CA 2.152 63.370 61.300 -0.137 0.000 1.402 59 I CB 0.015 37.870 38.000 -0.242 0.000 1.069 59 I HN 0.443 nan 8.210 nan 0.000 0.424 60 A N 0.423 123.149 122.820 -0.157 0.000 2.460 60 A HA 0.543 4.863 4.320 0.000 0.000 0.258 60 A C 0.761 178.333 177.584 -0.020 0.000 1.300 60 A CA 0.381 52.375 52.037 -0.072 0.000 0.913 60 A CB -0.583 18.402 19.000 -0.025 0.000 1.031 60 A HN 0.633 nan 8.150 nan 0.000 0.512 72 K N 0.647 121.050 120.400 0.005 0.000 2.414 72 K HA 0.046 4.366 4.320 0.000 0.000 0.272 72 K C 0.921 177.525 176.600 0.006 0.000 0.993 72 K CA -0.381 55.911 56.287 0.008 0.000 0.964 72 K CB 0.367 32.872 32.500 0.009 0.000 0.925 72 K HN 0.453 nan 8.250 nan 0.000 0.487 73 L N 3.063 124.289 121.223 0.006 0.000 2.042 73 L HA -0.242 4.098 4.340 0.000 0.000 0.210 73 L C 1.692 178.564 176.870 0.004 0.000 1.076 73 L CA 1.964 56.802 54.840 -0.003 0.000 0.749 73 L CB -0.611 41.443 42.059 -0.008 0.000 0.893 73 L HN 0.789 nan 8.230 nan 0.000 0.432 74 D N -1.583 118.826 120.400 0.014 0.000 2.117 74 D HA -0.160 4.480 4.640 0.000 0.000 0.197 74 D C 2.117 178.432 176.300 0.026 0.000 0.987 74 D CA 1.430 55.445 54.000 0.025 0.000 0.829 74 D CB -1.002 39.813 40.800 0.023 0.000 0.961 74 D HN 0.233 nan 8.370 nan 0.000 0.460 75 V N 0.662 120.586 119.914 0.016 0.000 2.295 75 V HA -0.212 3.908 4.120 0.000 0.000 0.246 75 V C 2.574 178.680 176.094 0.020 0.000 1.049 75 V CA 1.486 63.796 62.300 0.016 0.000 1.024 75 V CB -0.720 31.108 31.823 0.009 0.000 0.648 75 V HN 0.159 nan 8.190 nan 0.000 0.447 76 L N 0.380 121.610 121.223 0.011 0.000 2.042 76 L HA -0.146 4.194 4.340 0.000 0.000 0.210 76 L C 2.497 179.372 176.870 0.009 0.000 1.076 76 L CA 2.295 57.138 54.840 0.005 0.000 0.749 76 L CB -0.745 41.309 42.059 -0.007 0.000 0.893 76 L HN 0.296 nan 8.230 nan 0.000 0.432 77 S N -0.115 115.594 115.700 0.015 0.000 2.368 77 S HA -0.207 4.263 4.470 0.000 0.000 0.225 77 S C 1.822 176.461 174.600 0.066 0.000 1.030 77 S CA 1.508 59.725 58.200 0.028 0.000 0.999 77 S CB -0.714 62.512 63.200 0.042 0.000 0.844 77 S HN 0.644 nan 8.310 nan 0.000 0.459 78 N N 1.598 120.355 118.700 0.095 0.000 2.188 78 N HA -0.120 4.620 4.740 0.000 0.000 0.184 78 N C 1.122 176.704 175.510 0.120 0.000 1.018 78 N CA 1.458 54.607 53.050 0.165 0.000 0.858 78 N CB -0.283 38.275 38.487 0.120 0.000 0.989 78 N HN 0.208 nan 8.380 nan 0.000 0.426 79 D N 0.108 120.545 120.400 0.062 0.000 2.117 79 D HA -0.117 4.523 4.640 0.000 0.000 0.197 79 D C 2.020 178.329 176.300 0.016 0.000 0.987 79 D CA 0.722 54.746 54.000 0.038 0.000 0.829 79 D CB -0.251 40.562 40.800 0.020 0.000 0.961 79 D HN 0.338 nan 8.370 nan 0.000 0.460 80 L N 0.427 121.650 121.223 -0.000 0.000 1.994 80 L HA -0.160 4.180 4.340 0.000 0.000 0.208 80 L C 2.659 179.488 176.870 -0.068 0.000 1.071 80 L CA 0.756 55.579 54.840 -0.029 0.000 0.745 80 L CB -0.502 41.538 42.059 -0.031 0.000 0.892 80 L HN -0.078 nan 8.230 nan 0.000 0.431 81 V N -0.746 119.102 119.914 -0.109 0.000 2.295 81 V HA -0.312 3.808 4.120 0.000 0.000 0.246 81 V C 2.618 178.577 176.094 -0.224 0.000 1.049 81 V CA 1.572 63.699 62.300 -0.287 0.000 1.024 81 V CB -0.450 30.995 31.823 -0.630 0.000 0.648 81 V HN 0.355 nan 8.190 nan 0.000 0.447 82 M N 0.088 119.660 119.600 -0.046 0.000 2.073 82 M HA -0.215 4.265 4.480 0.000 0.000 0.258 82 M C 2.210 178.514 176.300 0.006 0.000 1.070 82 M CA 1.890 57.224 55.300 0.058 0.000 1.103 82 M CB -1.712 30.961 32.600 0.123 0.000 1.321 82 M HN 0.516 nan 8.290 nan 0.000 0.405 83 N N -0.201 118.496 118.700 -0.005 0.000 2.142 83 N HA -0.132 4.608 4.740 0.000 0.000 0.186 83 N C 1.585 177.084 175.510 -0.018 0.000 1.023 83 N CA 1.174 54.219 53.050 -0.008 0.000 0.852 83 N CB 0.164 38.648 38.487 -0.004 0.000 0.998 83 N HN 0.169 nan 8.380 nan 0.000 0.424 84 M N 1.058 120.632 119.600 -0.043 0.000 2.159 84 M HA -0.053 4.427 4.480 0.000 0.000 0.263 84 M C 2.230 178.503 176.300 -0.045 0.000 1.063 84 M CA 0.816 56.088 55.300 -0.046 0.000 1.110 84 M CB -1.136 31.417 32.600 -0.079 0.000 1.374 84 M HN 0.191 nan 8.290 nan 0.000 0.411 85 L N -0.530 120.649 121.223 -0.075 0.000 2.027 85 L HA -0.223 4.117 4.340 0.000 0.000 0.206 85 L C 2.483 179.349 176.870 -0.006 0.000 1.074 85 L CA 1.184 55.991 54.840 -0.056 0.000 0.745 85 L CB -0.563 41.446 42.059 -0.083 0.000 0.898 85 L HN 0.284 nan 8.230 nan 0.000 0.433 86 K N 0.203 120.596 120.400 -0.011 0.000 2.009 86 K HA -0.172 4.148 4.320 0.000 0.000 0.210 86 K C 2.090 178.657 176.600 -0.054 0.000 1.049 86 K CA 1.900 58.165 56.287 -0.037 0.000 0.929 86 K CB -0.306 32.170 32.500 -0.040 0.000 0.714 86 K HN 0.340 nan 8.250 nan 0.000 0.440 87 S N 0.579 116.288 115.700 0.015 0.000 2.595 87 S HA -0.079 4.391 4.470 0.000 0.000 0.235 87 S C 1.795 176.592 174.600 0.327 0.000 0.974 87 S CA 1.103 59.384 58.200 0.136 0.000 0.942 87 S CB -0.263 63.006 63.200 0.116 0.000 0.766 87 S HN 0.302 nan 8.310 nan 0.000 0.536 88 S N 0.491 116.322 115.700 0.219 0.000 2.470 88 S HA 0.134 4.604 4.470 0.000 0.000 0.225 88 S C 0.695 175.542 174.600 0.412 0.000 1.006 88 S CA 0.099 58.435 58.200 0.226 0.000 0.934 88 S CB -1.026 62.228 63.200 0.089 0.000 0.778 88 S HN 0.496 nan 8.310 nan 0.000 0.517 89 F N -0.142 119.817 119.950 0.015 0.000 2.953 89 F HA -0.241 4.286 4.527 -0.000 0.000 0.292 89 F C 1.272 177.101 175.800 0.048 0.000 0.747 89 F CA 0.194 58.209 58.000 0.026 0.000 1.222 89 F CB -1.740 37.271 39.000 0.018 0.000 1.457 89 F HN 0.427 nan 8.300 nan 0.000 0.383 90 A N -1.083 121.864 122.820 0.211 0.000 2.431 90 A HA 0.502 4.822 4.320 0.000 0.000 0.239 90 A C 1.032 178.755 177.584 0.230 0.000 1.230 90 A CA 0.854 53.023 52.037 0.220 0.000 0.928 90 A CB 0.115 19.230 19.000 0.191 0.000 1.006 90 A HN 0.427 nan 8.150 nan 0.000 0.520 91 T N -4.555 110.084 114.554 0.142 0.000 2.926 91 T HA 0.472 4.822 4.350 0.000 0.000 0.289 91 T C 0.526 175.267 174.700 0.068 0.000 1.054 91 T CA -0.012 62.167 62.100 0.131 0.000 1.015 91 T CB 1.476 70.412 68.868 0.113 0.000 1.167 91 T HN 0.714 nan 8.240 nan 0.000 0.526 92 C N -0.378 118.962 119.300 0.067 0.000 3.913 92 C HA 0.632 5.092 4.460 0.000 0.000 0.535 92 C C -0.257 174.756 174.990 0.039 0.000 1.470 92 C CA -0.318 58.719 59.018 0.032 0.000 2.358 92 C CB -0.451 27.300 27.740 0.017 0.000 3.527 92 C HN 0.669 nan 8.230 nan 0.000 0.611 93 V N 2.642 122.596 119.914 0.066 0.000 2.525 93 V HA 0.548 4.668 4.120 0.000 0.000 0.299 93 V C -0.932 175.227 176.094 0.109 0.000 1.034 93 V CA -0.123 62.217 62.300 0.067 0.000 0.863 93 V CB 1.645 33.496 31.823 0.046 0.000 0.999 93 V HN 0.399 nan 8.190 nan 0.000 0.423 94 L N 5.350 126.639 121.223 0.110 0.000 2.325 94 L HA 0.720 5.060 4.340 0.000 0.000 0.281 94 L C -0.738 176.176 176.870 0.073 0.000 1.004 94 L CA -0.794 54.146 54.840 0.167 0.000 0.823 94 L CB 2.088 44.286 42.059 0.231 0.000 1.236 94 L HN 0.350 nan 8.230 nan 0.000 0.415 95 V N 1.951 121.878 119.914 0.021 0.000 2.409 95 V HA 0.552 4.672 4.120 0.000 0.000 0.291 95 V C -0.122 175.700 176.094 -0.454 0.000 1.020 95 V CA -0.321 61.912 62.300 -0.112 0.000 0.848 95 V CB 1.749 33.561 31.823 -0.019 0.000 0.990 95 V HN 0.804 nan 8.190 nan 0.000 0.430 96 S N 2.248 117.611 115.700 -0.563 0.000 2.548 96 S HA 0.395 4.865 4.470 0.000 0.000 0.286 96 S C 0.877 175.069 174.600 -0.680 0.000 1.098 96 S CA -0.167 57.445 58.200 -0.980 0.000 0.930 96 S CB 1.998 64.611 63.200 -0.979 0.000 1.070 96 S HN 0.973 nan 8.310 nan 0.000 0.480 97 E N 2.675 122.264 120.200 -1.017 0.000 2.130 97 E HA -0.197 4.153 4.350 0.000 0.000 0.196 97 E C 1.089 177.508 176.600 -0.301 0.000 0.998 97 E CA 1.831 57.818 56.400 -0.689 0.000 0.806 97 E CB -0.159 29.235 29.700 -0.510 0.000 0.738 97 E HN 0.647 nan 8.360 nan 0.000 0.459 98 E N 1.093 121.135 120.200 -0.263 0.000 2.160 98 E HA -0.095 4.255 4.350 0.000 0.000 0.195 98 E C -0.137 176.387 176.600 -0.126 0.000 0.991 98 E CA 1.008 57.319 56.400 -0.149 0.000 0.810 98 E CB -0.185 29.461 29.700 -0.090 0.000 0.742 98 E HN 0.492 nan 8.360 nan 0.000 0.466 99 D N 0.111 120.439 120.400 -0.121 0.000 2.192 99 D HA 0.077 4.717 4.640 0.000 0.000 0.246 99 D C 0.860 177.128 176.300 -0.052 0.000 1.042 99 D CA -0.275 53.682 54.000 -0.072 0.000 0.847 99 D CB 2.066 42.847 40.800 -0.032 0.000 1.186 99 D HN -0.113 nan 8.370 nan 0.000 0.461 100 K N 1.033 121.344 120.400 -0.148 0.000 2.057 100 K HA -0.092 4.228 4.320 0.000 0.000 0.206 100 K C 0.284 176.723 176.600 -0.269 0.000 1.050 100 K CA 1.016 57.132 56.287 -0.286 0.000 0.935 100 K CB 0.270 32.464 32.500 -0.509 0.000 0.715 100 K HN 0.457 nan 8.250 nan 0.000 0.439 101 H N -0.741 118.396 119.070 0.111 0.000 2.573 101 H HA 0.369 4.925 4.556 0.000 0.000 0.351 101 H C -0.646 174.706 175.328 0.041 0.000 1.163 101 H CA -0.633 55.458 56.048 0.072 0.000 1.205 101 H CB 1.581 31.366 29.762 0.038 0.000 1.605 101 H HN 0.232 nan 8.280 nan 0.000 0.525 102 A N 1.988 124.887 122.820 0.131 0.000 2.483 102 A HA 0.208 4.528 4.320 0.000 0.000 0.238 102 A C 0.077 177.703 177.584 0.070 0.000 1.070 102 A CA -0.168 51.903 52.037 0.057 0.000 0.770 102 A CB -0.316 18.700 19.000 0.027 0.000 1.008 102 A HN 0.436 nan 8.150 nan 0.000 0.497 103 I N 2.588 123.191 120.570 0.055 0.000 2.342 103 I HA 0.201 4.371 4.170 0.000 0.000 0.291 103 I C -0.156 175.988 176.117 0.044 0.000 1.010 103 I CA -0.245 61.088 61.300 0.055 0.000 1.308 103 I CB 1.210 39.247 38.000 0.062 0.000 1.400 103 I HN 0.350 nan 8.210 nan 0.000 0.488 104 I N 7.769 128.356 120.570 0.029 0.000 2.304 104 I HA 0.201 4.371 4.170 0.000 0.000 0.291 104 I C 0.121 176.241 176.117 0.005 0.000 1.018 104 I CA -0.662 60.647 61.300 0.016 0.000 1.260 104 I CB 0.975 38.978 38.000 0.005 0.000 1.390 104 I HN 0.081 nan 8.210 nan 0.000 0.475 105 V N 6.960 126.874 119.914 0.001 0.000 2.617 105 V HA -0.063 4.057 4.120 0.000 0.000 0.304 105 V C 1.029 177.097 176.094 -0.044 0.000 1.040 105 V CA -0.469 61.816 62.300 -0.025 0.000 1.149 105 V CB -0.074 31.730 31.823 -0.033 0.000 0.914 105 V HN 0.873 nan 8.190 nan 0.000 0.487 106 E N 6.321 126.484 120.200 -0.060 0.000 2.437 106 E HA -0.004 4.346 4.350 0.000 0.000 0.263 106 E C -1.967 174.587 176.600 -0.076 0.000 1.030 106 E CA -1.045 55.319 56.400 -0.061 0.000 0.934 106 E CB 0.112 29.773 29.700 -0.065 0.000 0.943 106 E HN 0.396 nan 8.360 nan 0.000 0.444 107 P HA -0.240 nan 4.420 nan 0.000 0.216 107 P C 0.389 177.654 177.300 -0.058 0.000 1.154 107 P CA 1.620 64.693 63.100 -0.044 0.000 0.865 107 P CB 0.085 31.769 31.700 -0.026 0.000 0.789 108 E N -0.774 119.383 120.200 -0.071 0.000 2.516 108 E HA -0.075 4.275 4.350 0.000 0.000 0.199 108 E C 0.845 177.317 176.600 -0.212 0.000 1.069 108 E CA 0.585 56.944 56.400 -0.070 0.000 0.876 108 E CB -0.216 29.464 29.700 -0.033 0.000 0.843 108 E HN 0.405 nan 8.360 nan 0.000 0.530 109 K N 0.360 120.559 120.400 -0.334 0.000 2.533 109 K HA 0.193 4.513 4.320 0.000 0.000 0.202 109 K C -0.065 176.318 176.600 -0.363 0.000 1.096 109 K CA -0.217 55.635 56.287 -0.724 0.000 1.056 109 K CB 1.027 33.072 32.500 -0.757 0.000 0.890 109 K HN -0.113 nan 8.250 nan 0.000 0.552 110 R N 0.903 121.314 120.500 -0.149 0.000 2.543 110 R HA 0.249 4.589 4.340 0.000 0.000 0.277 110 R C 0.487 176.800 176.300 0.022 0.000 1.074 110 R CA 0.014 56.085 56.100 -0.049 0.000 1.076 110 R CB 0.941 31.224 30.300 -0.027 0.000 0.993 110 R HN 0.121 nan 8.270 nan 0.000 0.459 111 G N 0.331 109.159 108.800 0.047 0.000 3.042 111 G HA2 0.233 4.193 3.960 0.000 0.000 0.278 111 G HA3 0.233 4.193 3.960 0.000 0.000 0.278 111 G C -0.210 174.709 174.900 0.031 0.000 1.371 111 G CA -0.747 44.405 45.100 0.087 0.000 1.009 111 G HN 0.636 nan 8.290 nan 0.000 0.523 112 K N -1.174 119.205 120.400 -0.036 0.000 2.404 112 K HA 0.219 4.539 4.320 0.000 0.000 0.194 112 K C -0.722 175.684 176.600 -0.322 0.000 1.023 112 K CA 0.016 56.183 56.287 -0.200 0.000 1.094 112 K CB 0.074 32.392 32.500 -0.304 0.000 0.841 112 K HN 0.334 nan 8.250 nan 0.000 0.523 113 Y N 0.806 121.138 120.300 0.053 0.000 2.419 113 Y HA 0.367 4.917 4.550 0.000 0.000 0.328 113 Y C 0.066 176.018 175.900 0.087 0.000 1.162 113 Y CA -1.165 56.978 58.100 0.071 0.000 1.174 113 Y CB 1.783 40.281 38.460 0.062 0.000 1.228 113 Y HN -0.299 nan 8.280 nan 0.000 0.473 114 V N 3.308 123.403 119.914 0.302 0.000 2.555 114 V HA 0.604 4.724 4.120 0.000 0.000 0.302 114 V C -0.826 175.458 176.094 0.317 0.000 1.038 114 V CA -0.885 61.563 62.300 0.247 0.000 0.887 114 V CB 1.721 33.660 31.823 0.194 0.000 0.991 114 V HN 0.499 nan 8.190 nan 0.000 0.434 115 V N 2.913 123.000 119.914 0.288 0.000 2.638 115 V HA 0.479 4.599 4.120 0.000 0.000 0.306 115 V C -0.480 175.851 176.094 0.394 0.000 1.052 115 V CA -0.494 62.009 62.300 0.338 0.000 0.885 115 V CB 1.895 33.891 31.823 0.289 0.000 0.999 115 V HN 0.980 nan 8.190 nan 0.000 0.424 116 C N 5.695 125.242 119.300 0.413 0.000 2.417 116 C HA 0.954 5.414 4.460 0.000 0.000 0.324 116 C C -0.384 174.873 174.990 0.445 0.000 1.240 116 C CA -0.821 58.401 59.018 0.341 0.000 1.632 116 C CB 0.091 28.044 27.740 0.355 0.000 2.241 116 C HN 0.893 nan 8.230 nan 0.000 0.499 117 F N 0.109 120.164 119.950 0.175 0.000 2.719 117 F HA 0.629 5.156 4.527 0.000 0.000 0.309 117 F C -1.384 174.386 175.800 -0.050 0.000 1.138 117 F CA -0.939 57.151 58.000 0.150 0.000 0.943 117 F CB 1.040 40.131 39.000 0.152 0.000 1.304 117 F HN 0.353 nan 8.300 nan 0.000 0.445 118 D N 2.569 123.097 120.400 0.215 0.000 2.453 118 D HA 0.447 5.087 4.640 0.000 0.000 0.238 118 D C -2.158 174.314 176.300 0.285 0.000 1.088 118 D CA -2.461 51.570 54.000 0.052 0.000 0.854 118 D CB 2.255 43.142 40.800 0.145 0.000 1.076 118 D HN 0.224 nan 8.370 nan 0.000 0.533 119 P HA -0.061 nan 4.420 nan 0.000 0.216 119 P C 0.055 177.490 177.300 0.225 0.000 1.150 119 P CA 0.595 63.892 63.100 0.328 0.000 0.837 119 P CB 0.359 32.228 31.700 0.282 0.000 0.786 120 L N -0.660 120.665 121.223 0.170 0.000 2.563 120 L HA 0.352 4.692 4.340 0.000 0.000 0.259 120 L C -1.199 175.750 176.870 0.132 0.000 1.034 120 L CA -0.912 54.026 54.840 0.163 0.000 0.899 120 L CB 0.827 42.948 42.059 0.104 0.000 1.159 120 L HN -0.305 nan 8.230 nan 0.000 0.456 121 D N 2.724 123.213 120.400 0.148 0.000 2.350 121 D HA 0.519 5.159 4.640 0.000 0.000 0.249 121 D C 1.272 177.626 176.300 0.090 0.000 1.119 121 D CA 1.477 55.542 54.000 0.108 0.000 0.886 121 D CB 1.116 41.970 40.800 0.091 0.000 1.195 121 D HN 0.830 nan 8.370 nan 0.000 0.437 122 G N 2.358 111.202 108.800 0.073 0.000 2.159 122 G HA2 -0.346 3.614 3.960 0.000 0.000 0.256 122 G HA3 -0.346 3.614 3.960 0.000 0.000 0.256 122 G C 1.192 176.130 174.900 0.064 0.000 0.977 122 G CA 0.929 46.067 45.100 0.063 0.000 0.652 122 G HN 0.829 nan 8.290 nan 0.000 0.531 123 S N 0.532 116.272 115.700 0.066 0.000 2.440 123 S HA -0.097 4.373 4.470 0.000 0.000 0.238 123 S C 2.537 177.165 174.600 0.046 0.000 1.010 123 S CA 1.985 60.218 58.200 0.055 0.000 0.972 123 S CB -0.550 62.681 63.200 0.050 0.000 0.774 123 S HN 1.622 nan 8.310 nan 0.000 0.501 124 S N 1.836 117.566 115.700 0.049 0.000 2.402 124 S HA 0.016 4.486 4.470 0.000 0.000 0.229 124 S C 1.266 175.895 174.600 0.048 0.000 1.021 124 S CA 1.113 59.341 58.200 0.047 0.000 0.974 124 S CB -0.657 62.576 63.200 0.054 0.000 0.800 124 S HN 0.568 nan 8.310 nan 0.000 0.484 125 N N 0.121 118.851 118.700 0.051 0.000 2.389 125 N HA 0.383 5.123 4.740 0.000 0.000 0.260 125 N C 0.511 176.046 175.510 0.042 0.000 1.191 125 N CA -0.120 52.959 53.050 0.047 0.000 0.885 125 N CB 0.174 38.693 38.487 0.053 0.000 1.162 125 N HN 0.293 nan 8.380 nan 0.000 0.512 126 I N 0.023 120.618 120.570 0.040 0.000 2.676 126 I HA -0.053 4.117 4.170 0.000 0.000 0.259 126 I C 0.756 176.892 176.117 0.032 0.000 1.194 126 I CA 1.161 62.483 61.300 0.037 0.000 1.473 126 I CB 0.017 38.038 38.000 0.035 0.000 1.096 126 I HN 0.076 nan 8.210 nan 0.000 0.443 127 D N -0.317 120.102 120.400 0.032 0.000 2.311 127 D HA -0.171 4.469 4.640 0.000 0.000 0.212 127 D C 2.122 178.438 176.300 0.027 0.000 0.972 127 D CA 1.476 55.494 54.000 0.031 0.000 0.887 127 D CB -0.326 40.493 40.800 0.032 0.000 0.915 127 D HN 0.624 nan 8.370 nan 0.000 0.497 128 C N -1.314 118.003 119.300 0.028 0.000 2.855 128 C HA 0.447 4.907 4.460 0.000 0.000 0.279 128 C C 1.200 176.203 174.990 0.022 0.000 1.270 128 C CA -0.657 58.376 59.018 0.024 0.000 1.702 128 C CB -1.216 26.540 27.740 0.026 0.000 1.949 128 C HN 0.359 nan 8.230 nan 0.000 0.618 129 L N -0.728 120.509 121.223 0.024 0.000 4.291 129 L HA -0.154 4.186 4.340 0.000 0.000 0.413 129 L C 0.636 177.523 176.870 0.029 0.000 1.162 129 L CA 0.397 55.252 54.840 0.024 0.000 0.961 129 L CB -2.304 39.765 42.059 0.017 0.000 2.095 129 L HN 0.506 nan 8.230 nan 0.000 0.838 130 V N 0.471 120.403 119.914 0.030 0.000 3.096 130 V HA 0.241 4.361 4.120 0.000 0.000 0.306 130 V C 1.357 177.475 176.094 0.039 0.000 1.088 130 V CA 0.580 62.897 62.300 0.028 0.000 1.129 130 V CB 1.772 33.608 31.823 0.022 0.000 1.014 130 V HN 0.325 nan 8.190 nan 0.000 0.486 131 S N 3.391 119.111 115.700 0.033 0.000 2.563 131 S HA 0.392 4.862 4.470 0.000 0.000 0.284 131 S C -0.278 174.360 174.600 0.064 0.000 1.331 131 S CA 0.208 58.438 58.200 0.050 0.000 1.047 131 S CB 0.884 64.097 63.200 0.022 0.000 0.859 131 S HN 1.272 nan 8.310 nan 0.000 0.514 132 V N -0.731 119.260 119.914 0.129 0.000 3.181 132 V HA 1.095 5.215 4.120 0.000 0.000 0.308 132 V C 0.033 176.268 176.094 0.235 0.000 1.214 132 V CA -0.431 61.969 62.300 0.168 0.000 1.053 132 V CB 1.714 33.650 31.823 0.189 0.000 1.069 132 V HN 1.018 nan 8.190 nan 0.000 0.441 133 G N -0.253 108.671 108.800 0.206 0.000 2.606 133 G HA2 0.662 4.622 3.960 0.000 0.000 0.300 133 G HA3 0.662 4.622 3.960 0.000 0.000 0.300 133 G C -1.267 173.749 174.900 0.195 0.000 1.360 133 G CA -0.272 44.857 45.100 0.048 0.000 0.783 133 G HN 0.957 nan 8.290 nan 0.000 0.484 134 T N 0.869 115.505 114.554 0.137 0.000 2.840 134 T HA 0.586 4.936 4.350 0.000 0.000 0.287 134 T C -0.239 174.638 174.700 0.296 0.000 0.991 134 T CA -0.091 62.163 62.100 0.258 0.000 0.964 134 T CB 0.961 70.002 68.868 0.289 0.000 0.954 134 T HN 0.423 nan 8.240 nan 0.000 0.438 135 I N 4.279 125.034 120.570 0.308 0.000 2.460 135 I HA 0.729 4.899 4.170 0.000 0.000 0.298 135 I C -0.649 175.714 176.117 0.409 0.000 0.989 135 I CA -1.145 60.327 61.300 0.287 0.000 1.173 135 I CB 1.377 39.489 38.000 0.186 0.000 1.338 135 I HN 0.649 nan 8.210 nan 0.000 0.456 136 F N 2.196 122.251 119.950 0.176 0.000 2.619 136 F HA 0.901 5.428 4.527 -0.000 0.000 0.308 136 F C -0.532 175.320 175.800 0.085 0.000 1.097 136 F CA -0.833 57.267 58.000 0.167 0.000 0.953 136 F CB 1.608 40.659 39.000 0.085 0.000 1.287 136 F HN 0.437 nan 8.300 nan 0.000 0.446 137 G N 2.671 111.579 108.800 0.180 0.000 2.687 137 G HA2 0.667 4.627 3.960 0.000 0.000 0.301 137 G HA3 0.667 4.627 3.960 0.000 0.000 0.301 137 G C -1.863 173.025 174.900 -0.021 0.000 1.416 137 G CA -0.910 44.145 45.100 -0.075 0.000 1.005 137 G HN 0.800 nan 8.290 nan 0.000 0.509 138 I N 1.760 122.214 120.570 -0.192 0.000 2.406 138 I HA 0.426 4.596 4.170 0.000 0.000 0.290 138 I C -0.909 175.084 176.117 -0.207 0.000 0.999 138 I CA -0.811 60.448 61.300 -0.069 0.000 1.124 138 I CB 1.590 39.579 38.000 -0.018 0.000 1.289 138 I HN 0.386 nan 8.210 nan 0.000 0.441 139 Y N 3.923 124.304 120.300 0.135 0.000 2.587 139 Y HA 0.627 5.177 4.550 0.000 0.000 0.337 139 Y C 0.086 176.105 175.900 0.199 0.000 1.065 139 Y CA -1.011 57.159 58.100 0.118 0.000 1.126 139 Y CB 1.389 39.883 38.460 0.057 0.000 1.279 139 Y HN 0.441 nan 8.280 nan 0.000 0.489 140 R N 1.589 122.250 120.500 0.268 0.000 2.368 140 R HA 0.306 4.646 4.340 0.000 0.000 0.302 140 R C -0.679 175.624 176.300 0.005 0.000 1.002 140 R CA -0.826 55.284 56.100 0.016 0.000 0.929 140 R CB 0.785 31.056 30.300 -0.047 0.000 1.073 140 R HN 0.660 nan 8.270 nan 0.000 0.464 141 K N 3.855 124.214 120.400 -0.069 0.000 2.436 141 K HA -0.071 4.249 4.320 0.000 0.000 0.282 141 K C 0.432 177.006 176.600 -0.044 0.000 1.044 141 K CA 0.277 56.540 56.287 -0.040 0.000 1.028 141 K CB 0.740 33.209 32.500 -0.051 0.000 0.919 141 K HN 0.622 nan 8.250 nan 0.000 0.474 142 K N 2.875 123.260 120.400 -0.025 0.000 2.020 142 K HA -0.060 4.260 4.320 0.000 0.000 0.206 142 K C 0.527 177.112 176.600 -0.025 0.000 1.038 142 K CA 0.827 57.101 56.287 -0.021 0.000 0.947 142 K CB -0.193 32.300 32.500 -0.012 0.000 0.744 142 K HN 0.784 nan 8.250 nan 0.000 0.442 143 S N -0.220 115.465 115.700 -0.025 0.000 2.586 143 S HA -0.071 4.399 4.470 0.000 0.000 0.256 143 S C 0.561 175.148 174.600 -0.023 0.000 1.392 143 S CA 0.605 58.792 58.200 -0.022 0.000 0.983 143 S CB 0.639 63.825 63.200 -0.023 0.000 0.897 143 S HN 0.372 nan 8.310 nan 0.000 0.566 144 T N 0.307 114.850 114.554 -0.019 0.000 3.091 144 T HA 0.189 4.539 4.350 0.000 0.000 0.277 144 T C 0.119 174.809 174.700 -0.015 0.000 0.996 144 T CA -0.147 61.943 62.100 -0.017 0.000 0.897 144 T CB -0.289 68.570 68.868 -0.014 0.000 1.109 144 T HN 0.802 nan 8.240 nan 0.000 0.534 145 D N 0.964 121.354 120.400 -0.016 0.000 2.511 145 D HA 0.180 4.820 4.640 0.000 0.000 0.276 145 D C 0.004 176.295 176.300 -0.015 0.000 1.220 145 D CA -0.662 53.330 54.000 -0.014 0.000 1.077 145 D CB 0.995 41.787 40.800 -0.015 0.000 1.126 145 D HN 0.028 nan 8.370 nan 0.000 0.583 146 E N 0.197 120.389 120.200 -0.014 0.000 2.384 146 E HA 0.141 4.491 4.350 0.000 0.000 0.266 146 E C -2.074 174.518 176.600 -0.014 0.000 1.012 146 E CA -1.337 55.055 56.400 -0.014 0.000 0.901 146 E CB 0.547 30.239 29.700 -0.013 0.000 0.967 146 E HN 0.144 nan 8.360 nan 0.000 0.435 147 P HA -0.066 nan 4.420 nan 0.000 0.265 147 P C -1.018 176.276 177.300 -0.010 0.000 1.193 147 P CA 0.430 63.523 63.100 -0.010 0.000 0.765 147 P CB 0.691 32.387 31.700 -0.006 0.000 0.823 148 S N 0.223 115.916 115.700 -0.011 0.000 2.656 148 S HA 0.265 4.735 4.470 0.000 0.000 0.273 148 S C 0.901 175.493 174.600 -0.013 0.000 1.168 148 S CA -0.809 57.384 58.200 -0.012 0.000 0.817 148 S CB 1.247 64.437 63.200 -0.017 0.000 1.146 148 S HN 0.404 nan 8.310 nan 0.000 0.475 149 E N 0.531 120.725 120.200 -0.010 0.000 2.209 149 E HA -0.171 4.179 4.350 0.000 0.000 0.196 149 E C 1.047 177.624 176.600 -0.038 0.000 0.993 149 E CA 1.072 57.463 56.400 -0.016 0.000 0.819 149 E CB -0.047 29.654 29.700 0.001 0.000 0.745 149 E HN 0.433 nan 8.360 nan 0.000 0.477 150 K N 0.881 121.259 120.400 -0.036 0.000 2.211 150 K HA -0.147 4.173 4.320 0.000 0.000 0.204 150 K C 1.410 177.969 176.600 -0.067 0.000 1.047 150 K CA 0.919 57.177 56.287 -0.048 0.000 0.935 150 K CB -0.225 32.254 32.500 -0.036 0.000 0.728 150 K HN 0.272 nan 8.250 nan 0.000 0.452 151 D N 0.328 120.692 120.400 -0.060 0.000 2.348 151 D HA -0.042 4.598 4.640 0.000 0.000 0.216 151 D C 1.169 177.394 176.300 -0.125 0.000 0.970 151 D CA 0.527 54.484 54.000 -0.072 0.000 0.889 151 D CB 0.330 41.108 40.800 -0.037 0.000 0.912 151 D HN 0.154 nan 8.370 nan 0.000 0.524 152 A N -0.002 122.738 122.820 -0.133 0.000 2.308 152 A HA 0.151 4.471 4.320 0.000 0.000 0.217 152 A C 1.259 178.671 177.584 -0.286 0.000 1.216 152 A CA -0.180 51.735 52.037 -0.202 0.000 0.864 152 A CB 0.063 19.006 19.000 -0.096 0.000 0.902 152 A HN 0.117 nan 8.150 nan 0.000 0.499 153 L N 1.546 122.641 121.223 -0.213 0.000 2.648 153 L HA 0.194 4.534 4.340 0.000 0.000 0.238 153 L C -0.329 176.417 176.870 -0.206 0.000 1.316 153 L CA -0.053 54.677 54.840 -0.184 0.000 1.241 153 L CB -0.431 41.562 42.059 -0.111 0.000 1.499 153 L HN 0.438 nan 8.230 nan 0.000 0.411 154 Q N 1.875 121.467 119.800 -0.348 0.000 2.345 154 Q HA 0.496 4.836 4.340 0.000 0.000 0.268 154 Q C -2.406 173.511 176.000 -0.139 0.000 1.054 154 Q CA -2.115 53.528 55.803 -0.267 0.000 0.835 154 Q CB 2.239 30.754 28.738 -0.372 0.000 1.339 154 Q HN 0.082 nan 8.270 nan 0.000 0.447 155 P HA -0.025 nan 4.420 nan 0.000 0.275 155 P C 0.445 177.864 177.300 0.199 0.000 1.227 155 P CA 0.108 63.250 63.100 0.069 0.000 0.781 155 P CB 0.883 32.615 31.700 0.054 0.000 0.906 156 G N 3.061 111.981 108.800 0.199 0.000 2.517 156 G HA2 -0.317 3.643 3.960 0.000 0.000 0.222 156 G HA3 -0.317 3.643 3.960 0.000 0.000 0.222 156 G C 1.624 176.621 174.900 0.161 0.000 1.109 156 G CA 0.542 45.766 45.100 0.208 0.000 0.746 156 G HN 0.432 nan 8.290 nan 0.000 0.576 157 R N 0.927 121.519 120.500 0.153 0.000 2.211 157 R HA -0.029 4.311 4.340 0.000 0.000 0.240 157 R C 1.941 178.327 176.300 0.143 0.000 1.144 157 R CA 1.489 57.675 56.100 0.143 0.000 0.992 157 R CB -0.637 29.726 30.300 0.105 0.000 0.869 157 R HN 0.589 nan 8.270 nan 0.000 0.462 158 N N -0.622 118.179 118.700 0.169 0.000 2.336 158 N HA 0.045 4.785 4.740 0.000 0.000 0.189 158 N C -0.435 175.125 175.510 0.083 0.000 1.113 158 N CA -0.330 52.825 53.050 0.175 0.000 0.858 158 N CB 0.242 38.875 38.487 0.243 0.000 0.970 158 N HN 0.102 nan 8.380 nan 0.000 0.471 159 L N 1.304 122.426 121.223 -0.168 0.000 2.559 159 L HA -0.065 4.275 4.340 0.000 0.000 0.282 159 L C 1.407 178.045 176.870 -0.387 0.000 1.232 159 L CA -0.148 54.321 54.840 -0.619 0.000 0.885 159 L CB 0.954 42.332 42.059 -1.134 0.000 1.131 159 L HN -0.020 nan 8.230 nan 0.000 0.498 160 V N 2.662 122.406 119.914 -0.282 0.000 3.125 160 V HA 0.267 4.387 4.120 0.000 0.000 0.249 160 V C 0.637 176.685 176.094 -0.076 0.000 1.113 160 V CA 1.114 63.379 62.300 -0.058 0.000 1.106 160 V CB 0.326 32.206 31.823 0.095 0.000 0.768 160 V HN 0.885 nan 8.190 nan 0.000 0.468 161 A N -0.956 121.717 122.820 -0.245 0.000 2.597 161 A HA 0.902 5.222 4.320 0.000 0.000 0.292 161 A C -1.112 176.323 177.584 -0.248 0.000 1.057 161 A CA 0.155 52.133 52.037 -0.097 0.000 0.674 161 A CB 1.333 20.343 19.000 0.017 0.000 1.278 161 A HN 0.930 nan 8.150 nan 0.000 0.416 162 A N -0.530 122.212 122.820 -0.130 0.000 2.586 162 A HA 1.061 5.381 4.320 0.000 0.000 0.291 162 A C -0.071 177.184 177.584 -0.547 0.000 1.062 162 A CA 0.303 52.087 52.037 -0.422 0.000 0.666 162 A CB 0.660 19.443 19.000 -0.362 0.000 1.281 162 A HN 2.885 nan 8.150 nan 0.000 0.421 163 G N -1.151 106.931 108.800 -1.197 0.000 2.336 163 G HA2 0.698 4.658 3.960 0.000 0.000 0.286 163 G HA3 0.698 4.658 3.960 0.000 0.000 0.286 163 G C -1.361 173.126 174.900 -0.688 0.000 1.269 163 G CA 0.519 45.158 45.100 -0.768 0.000 0.873 163 G HN 2.325 nan 8.290 nan 0.000 0.494 164 Y N -2.619 117.579 120.300 -0.171 0.000 2.670 164 Y HA 0.858 5.408 4.550 0.000 0.000 0.334 164 Y C -0.346 175.561 175.900 0.012 0.000 1.185 164 Y CA -1.275 56.828 58.100 0.006 0.000 1.053 164 Y CB 1.306 39.718 38.460 -0.080 0.000 1.298 164 Y HN 1.444 nan 8.280 nan 0.000 0.459 165 A N 2.100 125.000 122.820 0.133 0.000 2.304 165 A HA 0.670 4.990 4.320 0.000 0.000 0.314 165 A C -2.001 175.374 177.584 -0.349 0.000 1.187 165 A CA -0.642 51.296 52.037 -0.166 0.000 0.810 165 A CB 1.107 19.977 19.000 -0.216 0.000 1.183 165 A HN 0.796 nan 8.150 nan 0.000 0.487 166 L N 3.103 124.149 121.223 -0.296 0.000 2.272 166 L HA 0.592 4.932 4.340 0.000 0.000 0.289 166 L C -1.460 175.189 176.870 -0.368 0.000 1.032 166 L CA -0.361 54.291 54.840 -0.312 0.000 0.810 166 L CB 0.429 42.358 42.059 -0.218 0.000 1.205 166 L HN 0.568 nan 8.230 nan 0.000 0.422 167 Y N 5.454 125.779 120.300 0.042 0.000 2.888 167 Y HA 0.594 5.144 4.550 0.000 0.000 0.341 167 Y C 0.944 176.856 175.900 0.019 0.000 1.241 167 Y CA -0.285 57.836 58.100 0.036 0.000 1.440 167 Y CB 0.280 38.763 38.460 0.039 0.000 1.517 167 Y HN 0.717 nan 8.280 nan 0.000 0.518 168 G N 0.218 109.074 108.800 0.094 0.000 3.134 168 G HA2 0.145 4.105 3.960 0.000 0.000 0.158 168 G HA3 0.145 4.105 3.960 0.000 0.000 0.158 168 G C 1.042 175.983 174.900 0.068 0.000 1.334 168 G CA 0.002 45.142 45.100 0.068 0.000 1.001 168 G HN 0.357 nan 8.290 nan 0.000 0.600 169 S N -0.395 115.337 115.700 0.054 0.000 2.400 169 S HA 0.292 4.762 4.470 0.000 0.000 0.232 169 S C 0.977 175.605 174.600 0.047 0.000 1.025 169 S CA 1.121 59.349 58.200 0.046 0.000 0.993 169 S CB -0.308 62.917 63.200 0.043 0.000 0.808 169 S HN 1.234 nan 8.310 nan 0.000 0.478 170 A N 0.330 123.180 122.820 0.051 0.000 2.527 170 A HA 0.698 5.018 4.320 0.000 0.000 0.293 170 A C -0.536 177.087 177.584 0.066 0.000 1.117 170 A CA -0.710 51.357 52.037 0.051 0.000 0.723 170 A CB 1.204 20.228 19.000 0.040 0.000 1.313 170 A HN 0.101 nan 8.150 nan 0.000 0.411 171 T N 1.861 116.468 114.554 0.088 0.000 2.767 171 T HA 0.559 4.909 4.350 0.000 0.000 0.288 171 T C -0.305 174.477 174.700 0.136 0.000 0.963 171 T CA 0.155 62.333 62.100 0.130 0.000 1.019 171 T CB 0.276 69.279 68.868 0.226 0.000 0.923 171 T HN 0.618 nan 8.240 nan 0.000 0.468 172 M N 4.559 124.194 119.600 0.058 0.000 2.457 172 M HA 0.671 5.151 4.480 0.000 0.000 0.300 172 M C -1.970 174.303 176.300 -0.046 0.000 1.141 172 M CA -1.079 54.258 55.300 0.062 0.000 0.901 172 M CB 1.967 34.528 32.600 -0.064 0.000 1.687 172 M HN 0.565 nan 8.290 nan 0.000 0.449 173 L N 5.257 126.440 121.223 -0.067 0.000 2.319 173 L HA 0.648 4.988 4.340 0.000 0.000 0.281 173 L C -1.692 175.048 176.870 -0.217 0.000 1.005 173 L CA -0.664 54.007 54.840 -0.282 0.000 0.828 173 L CB 1.683 43.332 42.059 -0.683 0.000 1.227 173 L HN 0.572 nan 8.230 nan 0.000 0.415 174 V N 6.119 125.757 119.914 -0.460 0.000 2.364 174 V HA 0.342 4.462 4.120 0.000 0.000 0.272 174 V C -0.270 175.664 176.094 -0.267 0.000 1.036 174 V CA -0.440 61.601 62.300 -0.431 0.000 0.880 174 V CB 1.389 32.706 31.823 -0.843 0.000 0.991 174 V HN 0.563 nan 8.190 nan 0.000 0.460 175 L N 5.824 127.027 121.223 -0.034 0.000 2.325 175 L HA 0.886 5.226 4.340 0.000 0.000 0.281 175 L C 0.061 176.972 176.870 0.068 0.000 1.004 175 L CA -0.284 54.594 54.840 0.064 0.000 0.823 175 L CB 1.317 43.462 42.059 0.143 0.000 1.236 175 L HN 0.670 nan 8.230 nan 0.000 0.415 176 A N 6.720 129.583 122.820 0.071 0.000 2.318 176 A HA 0.900 5.220 4.320 0.000 0.000 0.317 176 A C -0.640 177.092 177.584 0.247 0.000 1.159 176 A CA -0.555 51.541 52.037 0.098 0.000 0.799 176 A CB 0.855 19.874 19.000 0.031 0.000 1.194 176 A HN 0.802 nan 8.150 nan 0.000 0.479 177 M N 0.461 120.178 119.600 0.196 0.000 2.744 177 M HA 0.269 4.749 4.480 0.000 0.000 0.283 177 M C 0.404 176.792 176.300 0.148 0.000 1.275 177 M CA -0.664 54.780 55.300 0.240 0.000 0.796 177 M CB 1.417 34.127 32.600 0.183 0.000 1.739 177 M HN 0.782 nan 8.290 nan 0.000 0.454 178 D N 0.637 121.132 120.400 0.158 0.000 2.190 178 D HA -0.153 4.487 4.640 0.000 0.000 0.200 178 D C 1.667 177.994 176.300 0.046 0.000 0.992 178 D CA 1.871 55.928 54.000 0.094 0.000 0.854 178 D CB 0.156 41.014 40.800 0.097 0.000 0.936 178 D HN 0.677 nan 8.370 nan 0.000 0.462 179 C N -1.618 117.721 119.300 0.064 0.000 2.576 179 C HA 0.702 5.162 4.460 0.000 0.000 0.267 179 C C 1.249 176.274 174.990 0.057 0.000 1.364 179 C CA 0.043 59.096 59.018 0.058 0.000 1.723 179 C CB -1.091 26.691 27.740 0.070 0.000 1.778 179 C HN 0.419 nan 8.230 nan 0.000 0.572 180 G N -0.313 108.509 108.800 0.035 0.000 2.331 180 G HA2 0.293 4.253 3.960 0.000 0.000 0.402 180 G HA3 0.293 4.253 3.960 0.000 0.000 0.402 180 G C -1.342 173.562 174.900 0.007 0.000 1.275 180 G CA -0.178 44.924 45.100 0.004 0.000 1.003 180 G HN 0.701 nan 8.290 nan 0.000 0.500 181 V N 0.881 120.777 119.914 -0.030 0.000 2.459 181 V HA 0.698 4.818 4.120 0.000 0.000 0.295 181 V C -0.206 175.827 176.094 -0.101 0.000 1.029 181 V CA -0.873 61.397 62.300 -0.050 0.000 0.874 181 V CB 1.629 33.409 31.823 -0.071 0.000 0.985 181 V HN 0.752 nan 8.190 nan 0.000 0.438 182 N N 2.103 120.719 118.700 -0.140 0.000 2.225 182 N HA 0.660 5.400 4.740 0.000 0.000 0.298 182 N C -1.287 173.983 175.510 -0.400 0.000 1.076 182 N CA -0.429 52.406 53.050 -0.359 0.000 0.792 182 N CB 1.861 39.973 38.487 -0.626 0.000 1.498 182 N HN 0.641 nan 8.380 nan 0.000 0.474 183 C N 1.668 120.646 119.300 -0.536 0.000 2.351 183 C HA 0.601 5.061 4.460 0.000 0.000 0.326 183 C C -0.922 173.715 174.990 -0.587 0.000 1.272 183 C CA -0.835 57.955 59.018 -0.379 0.000 1.650 183 C CB -1.076 26.554 27.740 -0.184 0.000 2.257 183 C HN 0.587 nan 8.230 nan 0.000 0.505 184 F N 2.692 122.565 119.950 -0.129 0.000 2.507 184 F HA 0.606 5.133 4.527 0.001 0.000 0.325 184 F C 0.161 176.042 175.800 0.135 0.000 1.116 184 F CA -0.934 57.059 58.000 -0.012 0.000 0.930 184 F CB 1.231 40.213 39.000 -0.030 0.000 1.146 184 F HN 0.360 nan 8.300 nan 0.000 0.447 185 M N 3.903 123.667 119.600 0.273 0.000 2.264 185 M HA 0.470 4.950 4.480 0.000 0.000 0.352 185 M C -1.297 175.119 176.300 0.193 0.000 1.173 185 M CA -1.020 54.400 55.300 0.199 0.000 1.075 185 M CB 1.141 33.789 32.600 0.082 0.000 1.621 185 M HN 0.518 nan 8.290 nan 0.000 0.457 186 L N 5.208 126.474 121.223 0.071 0.000 2.278 186 L HA 0.344 4.684 4.340 0.000 0.000 0.287 186 L C -0.719 176.051 176.870 -0.166 0.000 1.072 186 L CA 0.368 55.030 54.840 -0.296 0.000 0.819 186 L CB 0.201 41.989 42.059 -0.452 0.000 1.176 186 L HN 0.612 nan 8.230 nan 0.000 0.435 187 D N 7.347 127.649 120.400 -0.163 0.000 2.393 187 D HA 0.223 4.863 4.640 0.000 0.000 0.232 187 D C -1.821 174.411 176.300 -0.113 0.000 1.192 187 D CA -1.856 52.088 54.000 -0.094 0.000 0.882 187 D CB 1.690 42.454 40.800 -0.060 0.000 1.038 187 D HN 0.404 nan 8.370 nan 0.000 0.499 188 P HA -0.140 nan 4.420 nan 0.000 0.218 188 P C 1.039 178.301 177.300 -0.064 0.000 1.146 188 P CA 1.037 64.089 63.100 -0.080 0.000 0.813 188 P CB 0.285 31.954 31.700 -0.052 0.000 0.778 189 A N -0.048 122.742 122.820 -0.051 0.000 1.940 189 A HA -0.145 4.175 4.320 0.000 0.000 0.219 189 A C 1.921 179.479 177.584 -0.042 0.000 1.176 189 A CA 1.870 53.884 52.037 -0.039 0.000 0.631 189 A CB -1.265 17.718 19.000 -0.029 0.000 0.814 189 A HN 0.406 nan 8.150 nan 0.000 0.446 190 I N -5.896 114.642 120.570 -0.053 0.000 4.225 190 I HA 0.499 4.669 4.170 0.000 0.000 0.327 190 I C 0.899 176.972 176.117 -0.072 0.000 1.422 190 I CA 0.278 61.548 61.300 -0.051 0.000 1.150 190 I CB -0.031 37.947 38.000 -0.037 0.000 1.192 190 I HN 0.316 nan 8.210 nan 0.000 0.440 191 G N 2.384 111.120 108.800 -0.106 0.000 2.371 191 G HA2 -0.315 3.645 3.960 0.000 0.000 0.299 191 G HA3 -0.315 3.645 3.960 0.000 0.000 0.299 191 G C -0.330 174.468 174.900 -0.170 0.000 1.014 191 G CA 0.905 45.914 45.100 -0.151 0.000 1.097 191 G HN 0.703 nan 8.290 nan 0.000 0.512 192 E N -0.994 119.095 120.200 -0.186 0.000 2.272 192 E HA 0.675 5.025 4.350 0.000 0.000 0.269 192 E C -0.583 175.918 176.600 -0.165 0.000 0.877 192 E CA -1.058 55.267 56.400 -0.125 0.000 0.755 192 E CB 0.648 30.326 29.700 -0.035 0.000 1.192 192 E HN 0.064 nan 8.360 nan 0.000 0.422 193 F N 4.550 124.507 119.950 0.012 0.000 2.413 193 F HA 0.286 4.813 4.527 -0.000 0.000 0.359 193 F C -0.004 175.888 175.800 0.153 0.000 1.122 193 F CA -0.484 57.549 58.000 0.056 0.000 1.160 193 F CB 0.424 39.400 39.000 -0.041 0.000 1.146 193 F HN 0.328 nan 8.300 nan 0.000 0.514 194 I N 5.449 126.196 120.570 0.296 0.000 2.342 194 I HA 0.095 4.265 4.170 0.000 0.000 0.291 194 I C -0.079 176.141 176.117 0.172 0.000 1.010 194 I CA -0.938 60.487 61.300 0.209 0.000 1.308 194 I CB 1.048 39.102 38.000 0.090 0.000 1.400 194 I HN 0.282 nan 8.210 nan 0.000 0.488 195 L N 8.990 130.265 121.223 0.087 0.000 2.500 195 L HA 0.055 4.395 4.340 0.000 0.000 0.272 195 L C 0.808 177.537 176.870 -0.235 0.000 1.149 195 L CA 0.616 55.260 54.840 -0.327 0.000 0.897 195 L CB 0.580 42.432 42.059 -0.345 0.000 1.178 195 L HN 0.519 nan 8.230 nan 0.000 0.473 196 V N -0.070 119.678 119.914 -0.277 0.000 3.432 196 V HA 0.524 4.644 4.120 0.000 0.000 0.298 196 V C -0.037 175.946 176.094 -0.184 0.000 1.464 196 V CA -0.075 62.126 62.300 -0.166 0.000 1.046 196 V CB 0.307 32.075 31.823 -0.091 0.000 0.887 196 V HN 0.739 nan 8.190 nan 0.000 0.441 197 D N 1.505 121.737 120.400 -0.279 0.000 2.470 197 D HA 0.332 4.972 4.640 0.000 0.000 0.233 197 D C -0.933 175.194 176.300 -0.288 0.000 1.372 197 D CA -0.196 53.665 54.000 -0.232 0.000 0.994 197 D CB 2.088 42.773 40.800 -0.192 0.000 1.377 197 D HN 0.339 nan 8.370 nan 0.000 0.586 198 K N 1.028 121.299 120.400 -0.214 0.000 2.143 198 K HA 0.138 4.458 4.320 0.000 0.000 0.272 198 K C 0.066 176.592 176.600 -0.122 0.000 1.001 198 K CA -0.630 55.543 56.287 -0.191 0.000 0.915 198 K CB 1.104 33.532 32.500 -0.119 0.000 1.047 198 K HN 0.266 nan 8.250 nan 0.000 0.458 199 D N 1.632 121.974 120.400 -0.096 0.000 2.779 199 D HA -0.161 4.479 4.640 0.000 0.000 0.223 199 D C -0.625 175.635 176.300 -0.066 0.000 1.227 199 D CA 0.366 54.333 54.000 -0.054 0.000 0.653 199 D CB -0.638 40.150 40.800 -0.020 0.000 0.973 199 D HN 0.145 nan 8.370 nan 0.000 0.402 200 V N 2.231 122.092 119.914 -0.088 0.000 2.763 200 V HA 0.052 4.172 4.120 0.000 0.000 0.306 200 V C 0.954 177.009 176.094 -0.064 0.000 1.059 200 V CA 0.495 62.745 62.300 -0.083 0.000 1.138 200 V CB 1.255 33.019 31.823 -0.099 0.000 0.940 200 V HN 0.147 nan 8.190 nan 0.000 0.489 201 K N 4.445 124.811 120.400 -0.056 0.000 2.507 201 K HA 0.501 4.821 4.320 0.000 0.000 0.251 201 K C -0.556 176.020 176.600 -0.039 0.000 0.943 201 K CA -0.674 55.587 56.287 -0.043 0.000 0.794 201 K CB 2.733 35.214 32.500 -0.032 0.000 1.188 201 K HN 0.633 nan 8.250 nan 0.000 0.428 202 I N 1.424 121.976 120.570 -0.031 0.000 2.779 202 I HA 0.042 4.212 4.170 0.000 0.000 0.285 202 I C 0.511 176.625 176.117 -0.005 0.000 1.134 202 I CA -0.142 61.145 61.300 -0.022 0.000 1.398 202 I CB 0.613 38.607 38.000 -0.010 0.000 1.404 202 I HN 0.435 nan 8.210 nan 0.000 0.587 203 K N 5.489 125.891 120.400 0.004 0.000 2.485 203 K HA -0.058 4.262 4.320 0.000 0.000 0.277 203 K C 0.989 177.607 176.600 0.029 0.000 0.990 203 K CA 0.175 56.471 56.287 0.016 0.000 0.994 203 K CB 0.713 33.227 32.500 0.024 0.000 0.906 203 K HN 0.590 nan 8.250 nan 0.000 0.488 204 K N 2.484 122.901 120.400 0.029 0.000 2.103 204 K HA -0.155 4.165 4.320 0.000 0.000 0.207 204 K C 0.096 176.733 176.600 0.062 0.000 1.048 204 K CA 1.560 57.870 56.287 0.039 0.000 0.930 204 K CB 0.163 32.684 32.500 0.034 0.000 0.716 204 K HN 0.460 nan 8.250 nan 0.000 0.444 205 K N -0.942 119.496 120.400 0.065 0.000 2.523 205 K HA 0.321 4.641 4.320 0.000 0.000 0.257 205 K C -0.950 175.689 176.600 0.066 0.000 0.932 205 K CA -0.673 55.672 56.287 0.097 0.000 0.812 205 K CB 2.006 34.571 32.500 0.108 0.000 1.326 205 K HN 0.114 nan 8.250 nan 0.000 0.433 206 G N 1.408 110.259 108.800 0.086 0.000 3.075 206 G HA2 0.416 4.376 3.960 0.000 0.000 0.253 206 G HA3 0.416 4.376 3.960 0.000 0.000 0.253 206 G C -0.679 174.005 174.900 -0.360 0.000 1.353 206 G CA -0.607 44.473 45.100 -0.033 0.000 1.051 206 G HN 0.587 nan 8.290 nan 0.000 0.553 207 K N -0.607 119.474 120.400 -0.531 0.000 2.564 207 K HA 0.326 4.646 4.320 0.000 0.000 0.201 207 K C -0.603 175.597 176.600 -0.667 0.000 1.086 207 K CA -0.130 55.513 56.287 -1.072 0.000 1.062 207 K CB 1.046 33.228 32.500 -0.529 0.000 0.849 207 K HN 0.143 nan 8.250 nan 0.000 0.529 208 I N 1.845 122.300 120.570 -0.191 0.000 2.498 208 I HA 0.278 4.448 4.170 0.000 0.000 0.290 208 I C -0.860 175.495 176.117 0.396 0.000 1.032 208 I CA -1.089 60.274 61.300 0.105 0.000 1.073 208 I CB 1.444 39.466 38.000 0.037 0.000 1.251 208 I HN 0.066 nan 8.210 nan 0.000 0.426 209 Y N 3.279 123.771 120.300 0.320 0.000 2.393 209 Y HA 0.745 5.295 4.550 -0.000 0.000 0.341 209 Y C -0.493 175.532 175.900 0.209 0.000 0.988 209 Y CA -1.208 57.047 58.100 0.260 0.000 1.078 209 Y CB 1.760 40.317 38.460 0.162 0.000 1.203 209 Y HN 0.462 nan 8.280 nan 0.000 0.453 210 S N 6.578 122.462 115.700 0.308 0.000 2.647 210 S HA 0.840 5.310 4.470 0.000 0.000 0.300 210 S C -1.374 173.369 174.600 0.237 0.000 1.129 210 S CA -0.576 57.817 58.200 0.322 0.000 1.029 210 S CB 0.157 63.661 63.200 0.507 0.000 1.007 210 S HN 1.209 nan 8.310 nan 0.000 0.484 211 L N 2.414 123.666 121.223 0.048 0.000 2.789 211 L HA 0.630 4.970 4.340 0.000 0.000 0.258 211 L C -1.436 174.889 176.870 -0.908 0.000 0.966 211 L CA -1.059 53.499 54.840 -0.470 0.000 0.916 211 L CB 1.458 43.345 42.059 -0.287 0.000 1.475 211 L HN 0.522 nan 8.230 nan 0.000 0.418 212 N N 1.630 119.620 118.700 -1.184 0.000 2.402 212 N HA 0.113 4.853 4.740 0.000 0.000 0.259 212 N C 0.353 175.764 175.510 -0.165 0.000 1.167 212 N CA 0.276 52.881 53.050 -0.742 0.000 0.949 212 N CB 0.634 38.839 38.487 -0.469 0.000 1.212 212 N HN 0.828 nan 8.380 nan 0.000 0.493 213 E N 1.582 121.746 120.200 -0.059 0.000 2.516 213 E HA -0.039 4.311 4.350 0.000 0.000 0.199 213 E C 1.438 177.987 176.600 -0.085 0.000 1.069 213 E CA 0.219 56.688 56.400 0.115 0.000 0.876 213 E CB 0.143 29.937 29.700 0.157 0.000 0.843 213 E HN 0.744 nan 8.360 nan 0.000 0.530 214 G N 0.354 109.020 108.800 -0.223 0.000 2.448 214 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 214 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 214 G C 0.842 175.495 174.900 -0.411 0.000 1.127 214 G CA 0.350 45.264 45.100 -0.310 0.000 0.766 214 G HN 0.265 nan 8.290 nan 0.000 0.552 215 Y N 1.083 121.128 120.300 -0.426 0.000 2.502 215 Y HA 0.383 4.932 4.550 -0.000 0.000 0.295 215 Y C 2.605 177.747 175.900 -1.265 0.000 1.193 215 Y CA -0.608 57.084 58.100 -0.680 0.000 1.295 215 Y CB -0.339 37.750 38.460 -0.619 0.000 1.059 215 Y HN 0.244 nan 8.280 nan 0.000 0.514 216 A N 0.672 122.948 122.820 -0.906 0.000 1.915 216 A HA -0.339 3.981 4.320 0.000 0.000 0.220 216 A C 2.379 179.758 177.584 -0.341 0.000 1.198 216 A CA 2.200 53.856 52.037 -0.635 0.000 0.647 216 A CB -0.586 18.357 19.000 -0.095 0.000 0.825 216 A HN 0.437 nan 8.150 nan 0.000 0.456 217 K N -1.036 119.228 120.400 -0.227 0.000 2.160 217 K HA -0.208 4.112 4.320 0.000 0.000 0.206 217 K C 0.319 176.870 176.600 -0.083 0.000 1.047 217 K CA 1.774 57.999 56.287 -0.104 0.000 0.930 217 K CB -0.144 32.311 32.500 -0.075 0.000 0.720 217 K HN 0.454 nan 8.250 nan 0.000 0.450 218 D N -0.713 119.596 120.400 -0.152 0.000 2.369 218 D HA 0.050 4.690 4.640 0.000 0.000 0.211 218 D C -0.180 176.132 176.300 0.019 0.000 1.077 218 D CA -0.027 53.935 54.000 -0.064 0.000 0.842 218 D CB 0.053 40.822 40.800 -0.053 0.000 0.947 218 D HN -0.038 nan 8.370 nan 0.000 0.509 219 F N 1.710 121.681 119.950 0.034 0.000 2.589 219 F HA 0.063 4.590 4.527 0.000 0.000 0.352 219 F C 1.282 177.097 175.800 0.026 0.000 1.168 219 F CA -1.173 56.840 58.000 0.021 0.000 1.353 219 F CB 0.107 39.121 39.000 0.023 0.000 1.116 219 F HN -0.179 nan 8.300 nan 0.000 0.608 220 D N 4.302 124.862 120.400 0.266 0.000 2.345 220 D HA 0.133 4.773 4.640 0.000 0.000 0.247 220 D C -1.454 174.905 176.300 0.098 0.000 1.108 220 D CA -1.418 52.671 54.000 0.148 0.000 0.894 220 D CB 1.106 41.990 40.800 0.141 0.000 1.203 220 D HN 0.135 nan 8.370 nan 0.000 0.430 221 P HA -0.305 nan 4.420 nan 0.000 0.217 221 P C 0.965 178.150 177.300 -0.193 0.000 1.151 221 P CA 1.728 64.869 63.100 0.067 0.000 0.849 221 P CB -0.011 31.831 31.700 0.236 0.000 0.787 222 A N -0.098 122.490 122.820 -0.387 0.000 1.877 222 A HA -0.131 4.189 4.320 0.000 0.000 0.216 222 A C 2.587 180.011 177.584 -0.267 0.000 1.186 222 A CA 2.039 53.684 52.037 -0.653 0.000 0.620 222 A CB -1.636 17.095 19.000 -0.448 0.000 0.822 222 A HN 0.090 nan 8.150 nan 0.000 0.443 223 V N -0.135 119.748 119.914 -0.052 0.000 2.287 223 V HA -0.257 3.863 4.120 0.000 0.000 0.248 223 V C 2.796 178.825 176.094 -0.109 0.000 1.053 223 V CA 2.580 64.866 62.300 -0.023 0.000 1.027 223 V CB -1.227 30.431 31.823 -0.275 0.000 0.646 223 V HN 0.648 nan 8.190 nan 0.000 0.447 224 T N -0.765 113.749 114.554 -0.065 0.000 2.665 224 T HA -0.277 4.073 4.350 0.000 0.000 0.268 224 T C 1.870 176.557 174.700 -0.021 0.000 1.035 224 T CA 1.930 64.036 62.100 0.010 0.000 1.151 224 T CB -0.263 68.661 68.868 0.092 0.000 0.862 224 T HN 0.587 nan 8.240 nan 0.000 0.438 225 E N -0.402 119.769 120.200 -0.048 0.000 2.051 225 E HA -0.158 4.192 4.350 0.000 0.000 0.192 225 E C 2.053 178.630 176.600 -0.039 0.000 0.991 225 E CA 0.941 57.318 56.400 -0.039 0.000 0.799 225 E CB -0.193 29.477 29.700 -0.049 0.000 0.748 225 E HN 0.600 nan 8.360 nan 0.000 0.449 226 Y N 1.425 121.630 120.300 -0.158 0.000 2.097 226 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 226 Y C 2.107 177.890 175.900 -0.194 0.000 1.152 226 Y CA 1.647 59.666 58.100 -0.135 0.000 1.136 226 Y CB -0.268 38.184 38.460 -0.014 0.000 0.975 226 Y HN 0.065 nan 8.280 nan 0.000 0.498 227 I N 0.333 120.776 120.570 -0.212 0.000 2.208 227 I HA -0.323 3.847 4.170 0.000 0.000 0.245 227 I C 2.341 178.242 176.117 -0.360 0.000 1.097 227 I CA 1.628 62.665 61.300 -0.439 0.000 1.363 227 I CB -1.500 36.325 38.000 -0.292 0.000 1.051 227 I HN 0.333 nan 8.210 nan 0.000 0.413 228 Q N 1.151 120.855 119.800 -0.160 0.000 2.096 228 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 228 Q C 2.301 178.290 176.000 -0.018 0.000 0.982 228 Q CA 1.649 57.443 55.803 -0.016 0.000 0.850 228 Q CB -0.187 28.539 28.738 -0.021 0.000 0.901 228 Q HN 0.403 nan 8.270 nan 0.000 0.422 229 R N -0.335 120.062 120.500 -0.171 0.000 2.189 229 R HA -0.028 4.312 4.340 0.000 0.000 0.218 229 R C 1.702 177.823 176.300 -0.297 0.000 1.074 229 R CA 0.768 56.755 56.100 -0.189 0.000 0.991 229 R CB 0.041 30.205 30.300 -0.226 0.000 0.883 229 R HN 0.109 nan 8.270 nan 0.000 0.457 230 K N 0.899 121.012 120.400 -0.477 0.000 2.186 230 K HA 0.004 4.324 4.320 0.000 0.000 0.202 230 K C 1.723 178.185 176.600 -0.230 0.000 1.052 230 K CA 0.909 56.888 56.287 -0.515 0.000 0.965 230 K CB 0.195 32.215 32.500 -0.800 0.000 0.746 230 K HN 0.179 nan 8.250 nan 0.000 0.457 231 K N -0.390 119.883 120.400 -0.210 0.000 2.211 231 K HA 0.078 4.398 4.320 0.000 0.000 0.201 231 K C 0.037 176.301 176.600 -0.560 0.000 1.052 231 K CA 0.600 56.717 56.287 -0.283 0.000 0.973 231 K CB 0.268 32.638 32.500 -0.216 0.000 0.766 231 K HN -0.036 nan 8.250 nan 0.000 0.466 232 F N 1.417 121.325 119.950 -0.071 0.000 2.660 232 F HA 0.302 4.829 4.527 0.000 0.000 0.352 232 F C -2.589 173.176 175.800 -0.058 0.000 1.257 232 F CA -2.920 55.053 58.000 -0.045 0.000 1.200 232 F CB 0.691 39.667 39.000 -0.040 0.000 1.473 232 F HN -0.277 nan 8.300 nan 0.000 0.561 233 P HA -0.015 nan 4.420 nan 0.000 0.260 233 P C -1.892 175.429 177.300 0.035 0.000 1.172 233 P CA -0.492 62.619 63.100 0.018 0.000 0.760 233 P CB 0.530 32.245 31.700 0.025 0.000 0.773 234 P HA -0.127 nan 4.420 nan 0.000 0.216 234 P C 0.437 177.750 177.300 0.021 0.000 1.153 234 P CA 1.386 64.496 63.100 0.016 0.000 0.844 234 P CB -0.103 31.599 31.700 0.003 0.000 0.787 235 D N -1.554 118.860 120.400 0.023 0.000 2.538 235 D HA 0.034 4.674 4.640 0.000 0.000 0.234 235 D C 0.424 176.741 176.300 0.029 0.000 1.191 235 D CA -0.494 53.521 54.000 0.026 0.000 0.828 235 D CB -1.490 39.328 40.800 0.030 0.000 0.981 235 D HN 0.053 nan 8.370 nan 0.000 0.490 236 N N -0.903 117.815 118.700 0.030 0.000 2.857 236 N HA -0.289 4.451 4.740 0.000 0.000 0.242 236 N C -0.120 175.408 175.510 0.030 0.000 0.983 236 N CA 1.198 54.265 53.050 0.030 0.000 0.934 236 N CB -1.458 37.043 38.487 0.024 0.000 1.115 236 N HN 0.287 nan 8.380 nan 0.000 0.593 237 S N -0.958 114.764 115.700 0.037 0.000 2.592 237 S HA 0.509 4.979 4.470 0.000 0.000 0.256 237 S C 0.485 175.110 174.600 0.041 0.000 1.369 237 S CA 0.023 58.249 58.200 0.044 0.000 0.984 237 S CB 0.267 63.508 63.200 0.068 0.000 0.919 237 S HN 0.650 nan 8.310 nan 0.000 0.576 238 A N 2.781 125.626 122.820 0.042 0.000 2.401 238 A HA 0.567 4.887 4.320 0.000 0.000 0.259 238 A C -2.379 175.246 177.584 0.069 0.000 1.103 238 A CA -1.418 50.637 52.037 0.029 0.000 0.789 238 A CB -0.502 18.501 19.000 0.006 0.000 1.035 238 A HN 0.690 nan 8.150 nan 0.000 0.491 239 P HA 0.107 nan 4.420 nan 0.000 0.267 239 P C -0.691 176.719 177.300 0.183 0.000 1.200 239 P CA 0.253 63.396 63.100 0.072 0.000 0.772 239 P CB 0.133 31.809 31.700 -0.040 0.000 0.855 240 Y N 0.891 121.209 120.300 0.030 0.000 2.379 240 Y HA 0.355 4.906 4.550 0.000 0.000 0.337 240 Y C 1.652 177.606 175.900 0.091 0.000 1.238 240 Y CA 0.333 58.488 58.100 0.092 0.000 1.405 240 Y CB -0.088 38.497 38.460 0.208 0.000 1.310 240 Y HN 0.387 nan 8.280 nan 0.000 0.569 241 G N 0.511 109.367 108.800 0.094 0.000 2.448 241 G HA2 0.551 4.511 3.960 0.000 0.000 0.285 241 G HA3 0.551 4.511 3.960 0.000 0.000 0.285 241 G C -1.186 173.620 174.900 -0.157 0.000 1.176 241 G CA -0.370 44.718 45.100 -0.020 0.000 0.852 241 G HN 0.804 nan 8.290 nan 0.000 0.530 242 A N 1.624 124.287 122.820 -0.261 0.000 2.330 242 A HA 0.897 5.217 4.320 0.000 0.000 0.327 242 A C -0.099 177.346 177.584 -0.230 0.000 1.155 242 A CA -0.733 50.985 52.037 -0.531 0.000 0.803 242 A CB 1.221 19.902 19.000 -0.531 0.000 1.208 242 A HN 0.529 nan 8.150 nan 0.000 0.477 243 R N 0.639 121.039 120.500 -0.167 0.000 2.548 243 R HA 0.405 4.745 4.340 0.000 0.000 0.280 243 R C -2.381 174.016 176.300 0.161 0.000 1.061 243 R CA -0.454 55.648 56.100 0.003 0.000 0.915 243 R CB 1.575 31.883 30.300 0.013 0.000 1.210 243 R HN 0.779 nan 8.270 nan 0.000 0.442 244 Y N 2.031 122.347 120.300 0.028 0.000 2.278 244 Y HA 0.167 4.717 4.550 -0.000 0.000 0.328 244 Y C 0.261 176.214 175.900 0.088 0.000 1.166 244 Y CA -0.424 57.733 58.100 0.095 0.000 1.211 244 Y CB 1.068 39.585 38.460 0.095 0.000 1.167 244 Y HN 0.323 nan 8.280 nan 0.000 0.434 245 V N 3.547 123.278 119.914 -0.305 0.000 2.591 245 V HA 0.081 4.201 4.120 0.000 0.000 0.249 245 V C 1.744 177.676 176.094 -0.271 0.000 1.053 245 V CA 2.119 64.294 62.300 -0.208 0.000 1.068 245 V CB -0.491 31.247 31.823 -0.142 0.000 0.689 245 V HN 1.205 nan 8.190 nan 0.000 0.462 246 G N -0.434 108.017 108.800 -0.581 0.000 2.232 246 G HA2 -0.222 3.738 3.960 0.000 0.000 0.226 246 G HA3 -0.222 3.738 3.960 0.000 0.000 0.226 246 G C 0.429 175.262 174.900 -0.112 0.000 0.996 246 G CA 0.174 45.098 45.100 -0.292 0.000 0.626 246 G HN 0.474 nan 8.290 nan 0.000 0.509 247 S N 1.095 116.709 115.700 -0.143 0.000 2.420 247 S HA 0.532 5.002 4.470 0.000 0.000 0.313 247 S C 1.223 175.731 174.600 -0.153 0.000 1.079 247 S CA 0.246 58.397 58.200 -0.082 0.000 1.104 247 S CB 1.337 64.499 63.200 -0.063 0.000 0.969 247 S HN 0.436 nan 8.310 nan 0.000 0.471 248 M N 4.442 123.976 119.600 -0.109 0.000 2.082 248 M HA -0.156 4.324 4.480 0.000 0.000 0.258 248 M C 1.387 177.462 176.300 -0.375 0.000 1.069 248 M CA 2.156 57.309 55.300 -0.245 0.000 1.102 248 M CB -0.350 32.188 32.600 -0.104 0.000 1.336 248 M HN 0.564 nan 8.290 nan 0.000 0.404 249 V N 0.944 120.687 119.914 -0.284 0.000 2.324 249 V HA -0.296 3.824 4.120 0.000 0.000 0.250 249 V C 2.714 178.591 176.094 -0.362 0.000 1.060 249 V CA 2.085 64.143 62.300 -0.404 0.000 1.042 249 V CB -1.899 29.763 31.823 -0.268 0.000 0.650 249 V HN 0.685 nan 8.190 nan 0.000 0.450 250 A N -0.263 122.422 122.820 -0.225 0.000 1.873 250 A HA -0.226 4.094 4.320 0.000 0.000 0.215 250 A C 2.085 179.571 177.584 -0.162 0.000 1.186 250 A CA 1.872 53.827 52.037 -0.137 0.000 0.616 250 A CB -0.594 18.351 19.000 -0.091 0.000 0.823 250 A HN 0.548 nan 8.150 nan 0.000 0.442 251 D N -0.261 119.968 120.400 -0.286 0.000 2.117 251 D HA -0.092 4.548 4.640 0.000 0.000 0.198 251 D C 2.094 178.162 176.300 -0.387 0.000 0.982 251 D CA 1.464 55.271 54.000 -0.323 0.000 0.828 251 D CB -0.199 40.333 40.800 -0.447 0.000 0.967 251 D HN 0.222 nan 8.370 nan 0.000 0.464 252 V N 0.705 120.290 119.914 -0.548 0.000 2.358 252 V HA -0.231 3.889 4.120 0.000 0.000 0.246 252 V C 2.324 178.296 176.094 -0.202 0.000 1.047 252 V CA 1.586 63.638 62.300 -0.414 0.000 1.035 252 V CB -0.544 30.997 31.823 -0.471 0.000 0.658 252 V HN 0.206 nan 8.190 nan 0.000 0.452 253 H N 0.443 119.336 119.070 -0.294 0.000 2.387 253 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 253 H C 2.451 177.731 175.328 -0.081 0.000 1.090 253 H CA 2.112 58.096 56.048 -0.107 0.000 1.332 253 H CB -0.087 29.643 29.762 -0.052 0.000 1.386 253 H HN 0.214 nan 8.280 nan 0.000 0.516 254 R N -0.528 119.907 120.500 -0.107 0.000 2.081 254 R HA -0.121 4.219 4.340 0.000 0.000 0.235 254 R C 1.877 178.130 176.300 -0.079 0.000 1.131 254 R CA 1.870 57.914 56.100 -0.093 0.000 0.960 254 R CB -0.325 30.014 30.300 0.066 0.000 0.856 254 R HN 0.365 nan 8.270 nan 0.000 0.436 255 T N 1.996 116.529 114.554 -0.034 0.000 2.684 255 T HA -0.186 4.164 4.350 0.000 0.000 0.267 255 T C 1.706 176.384 174.700 -0.037 0.000 1.036 255 T CA 1.418 63.530 62.100 0.020 0.000 1.148 255 T CB -0.280 68.624 68.868 0.059 0.000 0.863 255 T HN 0.169 nan 8.240 nan 0.000 0.436 256 L N 1.102 122.264 121.223 -0.102 0.000 2.012 256 L HA -0.049 4.291 4.340 0.000 0.000 0.210 256 L C 2.450 179.200 176.870 -0.199 0.000 1.073 256 L CA 1.606 56.377 54.840 -0.116 0.000 0.748 256 L CB -0.735 41.272 42.059 -0.087 0.000 0.891 256 L HN 0.074 nan 8.230 nan 0.000 0.431 257 V N -1.294 118.393 119.914 -0.379 0.000 2.307 257 V HA -0.263 3.857 4.120 0.000 0.000 0.245 257 V C 2.024 177.864 176.094 -0.424 0.000 1.045 257 V CA 1.744 63.747 62.300 -0.496 0.000 1.024 257 V CB -0.628 30.717 31.823 -0.797 0.000 0.651 257 V HN 0.466 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 0.512 5.062 4.550 -0.000 0.000 0.261 258 Y C 1.396 177.268 175.900 -0.047 0.000 1.127 258 Y CA 0.090 58.150 58.100 -0.066 0.000 1.288 258 Y CB -0.255 38.168 38.460 -0.060 0.000 1.084 258 Y HN 0.337 nan 8.280 nan 0.000 0.530 259 G N -0.417 108.433 108.800 0.084 0.000 2.796 259 G HA2 0.319 4.279 3.960 0.000 0.000 0.571 259 G HA3 0.319 4.279 3.960 0.000 0.000 0.571 259 G C 0.191 175.157 174.900 0.110 0.000 1.370 259 G CA -0.354 44.791 45.100 0.075 0.000 0.856 259 G HN 1.139 nan 8.290 nan 0.000 0.538 260 G N -1.289 107.592 108.800 0.135 0.000 2.337 260 G HA2 0.438 4.398 3.960 0.000 0.000 0.197 260 G HA3 0.438 4.398 3.960 0.000 0.000 0.197 260 G C -0.597 174.454 174.900 0.252 0.000 1.238 260 G CA 0.170 45.400 45.100 0.217 0.000 1.119 260 G HN 2.217 nan 8.290 nan 0.000 0.514 261 I N -0.544 120.210 120.570 0.307 0.000 2.722 261 I HA 0.748 4.918 4.170 0.000 0.000 0.295 261 I C -1.564 174.732 176.117 0.297 0.000 1.161 261 I CA -1.177 60.282 61.300 0.264 0.000 1.032 261 I CB 1.900 40.056 38.000 0.260 0.000 1.244 261 I HN 0.775 nan 8.210 nan 0.000 0.421 262 F N 7.826 127.826 119.950 0.082 0.000 2.520 262 F HA 0.800 5.327 4.527 0.000 0.000 0.322 262 F C -1.914 173.899 175.800 0.022 0.000 1.103 262 F CA -0.664 57.392 58.000 0.093 0.000 0.926 262 F CB 1.440 40.492 39.000 0.086 0.000 1.154 262 F HN 0.171 nan 8.300 nan 0.000 0.453 263 L N 6.509 127.197 121.223 -0.892 0.000 2.422 263 L HA 0.435 4.775 4.340 0.000 0.000 0.264 263 L C -1.693 174.712 176.870 -0.775 0.000 0.984 263 L CA -0.750 53.645 54.840 -0.742 0.000 0.819 263 L CB 2.021 43.767 42.059 -0.521 0.000 1.330 263 L HN 0.584 nan 8.230 nan 0.000 0.410 264 Y N 3.798 123.794 120.300 -0.507 0.000 2.520 264 Y HA 0.418 4.968 4.550 -0.000 0.000 0.339 264 Y C -2.697 173.096 175.900 -0.178 0.000 1.113 264 Y CA -2.040 55.915 58.100 -0.242 0.000 1.255 264 Y CB 1.050 39.459 38.460 -0.085 0.000 1.099 264 Y HN 0.378 nan 8.280 nan 0.000 0.628 265 P HA 0.401 nan 4.420 nan 0.000 0.279 265 P C -0.787 176.546 177.300 0.055 0.000 1.276 265 P CA -0.440 62.631 63.100 -0.048 0.000 0.801 265 P CB 1.442 33.058 31.700 -0.140 0.000 1.127 266 A N 1.501 124.353 122.820 0.052 0.000 2.302 266 A HA 0.323 4.643 4.320 0.000 0.000 0.295 266 A C 0.770 178.396 177.584 0.070 0.000 1.235 266 A CA -0.502 51.569 52.037 0.056 0.000 0.876 266 A CB -1.027 18.004 19.000 0.052 0.000 1.133 266 A HN 0.672 nan 8.150 nan 0.000 0.533 267 N N 2.876 121.595 118.700 0.033 0.000 2.379 267 N HA 0.181 4.921 4.740 0.000 0.000 0.284 267 N C 0.702 176.235 175.510 0.038 0.000 1.330 267 N CA 0.245 53.325 53.050 0.050 0.000 0.933 267 N CB 0.118 38.569 38.487 -0.061 0.000 1.078 267 N HN 0.490 nan 8.380 nan 0.000 0.490 268 K N -1.013 119.400 120.400 0.022 0.000 2.166 268 K HA 0.003 4.323 4.320 0.000 0.000 0.201 268 K C 1.853 178.460 176.600 0.011 0.000 1.052 268 K CA 0.502 56.803 56.287 0.024 0.000 0.969 268 K CB -0.095 32.419 32.500 0.023 0.000 0.761 268 K HN 0.450 nan 8.250 nan 0.000 0.459 269 K N 1.261 121.658 120.400 -0.005 0.000 1.963 269 K HA -0.023 4.297 4.320 0.000 0.000 0.216 269 K C 0.182 176.779 176.600 -0.005 0.000 1.045 269 K CA 1.396 57.681 56.287 -0.003 0.000 0.954 269 K CB -0.020 32.476 32.500 -0.006 0.000 0.732 269 K HN -0.141 nan 8.250 nan 0.000 0.442 270 S N 3.243 118.930 115.700 -0.023 0.000 2.642 270 S HA 0.153 4.623 4.470 0.000 0.000 0.309 270 S C -2.007 172.594 174.600 0.002 0.000 1.125 270 S CA -1.171 57.022 58.200 -0.011 0.000 1.055 270 S CB 1.483 64.672 63.200 -0.018 0.000 1.157 270 S HN 0.386 nan 8.310 nan 0.000 0.513 271 P HA -0.040 nan 4.420 nan 0.000 0.234 271 P C 0.088 177.403 177.300 0.025 0.000 1.167 271 P CA 0.805 63.919 63.100 0.025 0.000 0.763 271 P CB 0.029 31.744 31.700 0.025 0.000 0.835 272 N N -0.843 117.865 118.700 0.014 0.000 2.177 272 N HA 0.263 5.003 4.740 0.000 0.000 0.218 272 N C 0.601 176.110 175.510 -0.000 0.000 1.182 272 N CA 0.158 53.212 53.050 0.007 0.000 0.882 272 N CB 0.879 39.365 38.487 -0.001 0.000 1.052 272 N HN 0.100 nan 8.380 nan 0.000 0.519 273 G N 1.799 110.606 108.800 0.012 0.000 2.728 273 G HA2 -0.264 3.696 3.960 0.000 0.000 0.294 273 G HA3 -0.264 3.696 3.960 0.000 0.000 0.294 273 G C -0.076 174.804 174.900 -0.033 0.000 1.342 273 G CA -0.170 44.944 45.100 0.024 0.000 0.866 273 G HN 0.198 nan 8.290 nan 0.000 0.534 274 K N -1.083 119.230 120.400 -0.144 0.000 2.367 274 K HA 0.326 4.646 4.320 0.000 0.000 0.198 274 K C 1.295 177.717 176.600 -0.296 0.000 1.132 274 K CA -0.199 55.929 56.287 -0.265 0.000 0.941 274 K CB 0.009 32.238 32.500 -0.451 0.000 1.052 274 K HN 0.505 nan 8.250 nan 0.000 0.507 275 L N 3.045 124.043 121.223 -0.374 0.000 2.467 275 L HA 0.133 4.473 4.340 0.000 0.000 0.270 275 L C 0.122 176.901 176.870 -0.150 0.000 1.205 275 L CA -0.385 54.323 54.840 -0.220 0.000 0.828 275 L CB 0.277 42.249 42.059 -0.144 0.000 1.101 275 L HN 0.089 nan 8.230 nan 0.000 0.479 276 R N 0.982 121.384 120.500 -0.164 0.000 2.357 276 R HA 0.148 4.488 4.340 0.000 0.000 0.296 276 R C 0.613 176.733 176.300 -0.300 0.000 1.052 276 R CA -0.463 55.466 56.100 -0.284 0.000 0.988 276 R CB 0.743 30.711 30.300 -0.553 0.000 1.025 276 R HN 0.450 nan 8.270 nan 0.000 0.469 277 L N 3.034 124.109 121.223 -0.246 0.000 2.005 277 L HA -0.058 4.282 4.340 0.000 0.000 0.207 277 L C 1.234 178.003 176.870 -0.169 0.000 1.072 277 L CA 1.743 56.486 54.840 -0.161 0.000 0.744 277 L CB -0.453 41.544 42.059 -0.103 0.000 0.895 277 L HN 0.650 nan 8.230 nan 0.000 0.433 278 L N -0.930 120.141 121.223 -0.252 0.000 2.017 278 L HA -0.210 4.130 4.340 0.000 0.000 0.208 278 L C 1.997 178.855 176.870 -0.021 0.000 1.073 278 L CA 2.042 56.813 54.840 -0.116 0.000 0.745 278 L CB -0.923 41.086 42.059 -0.083 0.000 0.894 278 L HN 0.610 nan 8.230 nan 0.000 0.432 279 Y N -4.264 116.068 120.300 0.054 0.000 2.481 279 Y HA 0.428 4.978 4.550 -0.000 0.000 0.247 279 Y C 1.537 177.472 175.900 0.057 0.000 1.151 279 Y CA -0.521 57.620 58.100 0.068 0.000 1.238 279 Y CB -0.517 37.976 38.460 0.055 0.000 1.179 279 Y HN 0.129 nan 8.280 nan 0.000 0.524 280 E N -0.513 119.683 120.200 -0.006 0.000 2.520 280 E HA 0.071 4.421 4.350 0.000 0.000 0.201 280 E C 1.404 178.009 176.600 0.008 0.000 0.894 280 E CA 0.723 57.146 56.400 0.037 0.000 1.161 280 E CB -0.223 29.490 29.700 0.021 0.000 1.137 280 E HN 0.342 nan 8.360 nan 0.000 0.510 281 C N 1.415 120.700 119.300 -0.025 0.000 2.508 281 C HA -0.008 4.452 4.460 0.000 0.000 0.280 281 C C 2.458 177.461 174.990 0.022 0.000 1.262 281 C CA 0.798 59.819 59.018 0.005 0.000 1.706 281 C CB -1.179 26.552 27.740 -0.014 0.000 2.078 281 C HN 0.462 nan 8.230 nan 0.000 0.480 282 N N 1.056 119.768 118.700 0.020 0.000 2.036 282 N HA -0.141 4.599 4.740 0.000 0.000 0.195 282 N C -1.042 174.494 175.510 0.043 0.000 1.037 282 N CA 1.543 54.621 53.050 0.047 0.000 0.855 282 N CB -0.876 37.655 38.487 0.074 0.000 1.033 282 N HN 0.416 nan 8.380 nan 0.000 0.423 283 P HA -0.152 nan 4.420 nan 0.000 0.215 283 P C 1.233 178.560 177.300 0.046 0.000 1.157 283 P CA 1.287 64.372 63.100 -0.024 0.000 0.874 283 P CB 0.080 31.747 31.700 -0.055 0.000 0.790 284 M N -1.132 118.493 119.600 0.042 0.000 2.159 284 M HA -0.068 4.412 4.480 0.000 0.000 0.263 284 M C 2.133 178.473 176.300 0.067 0.000 1.063 284 M CA 1.758 57.086 55.300 0.048 0.000 1.110 284 M CB -2.093 30.506 32.600 -0.002 0.000 1.374 284 M HN -0.113 nan 8.290 nan 0.000 0.411 285 A N -0.755 122.108 122.820 0.072 0.000 1.877 285 A HA -0.229 4.091 4.320 0.000 0.000 0.216 285 A C 2.194 179.834 177.584 0.093 0.000 1.186 285 A CA 1.553 53.633 52.037 0.073 0.000 0.620 285 A CB -1.207 17.835 19.000 0.071 0.000 0.822 285 A HN 0.483 nan 8.150 nan 0.000 0.443 286 Y N 0.717 121.004 120.300 -0.021 0.000 2.145 286 Y HA -0.198 4.353 4.550 0.000 0.000 0.286 286 Y C 2.418 178.302 175.900 -0.026 0.000 1.145 286 Y CA 1.921 60.001 58.100 -0.033 0.000 1.148 286 Y CB -0.363 38.054 38.460 -0.071 0.000 0.981 286 Y HN 0.075 nan 8.280 nan 0.000 0.507 287 V N 0.071 120.024 119.914 0.065 0.000 2.295 287 V HA -0.383 3.737 4.120 0.000 0.000 0.246 287 V C 2.458 178.524 176.094 -0.047 0.000 1.049 287 V CA 2.072 64.368 62.300 -0.006 0.000 1.024 287 V CB -0.700 31.180 31.823 0.096 0.000 0.648 287 V HN 0.415 nan 8.190 nan 0.000 0.447 288 M N -0.409 119.186 119.600 -0.008 0.000 2.065 288 M HA -0.195 4.285 4.480 0.000 0.000 0.259 288 M C 2.250 178.519 176.300 -0.052 0.000 1.069 288 M CA 1.819 57.111 55.300 -0.013 0.000 1.110 288 M CB -1.187 31.421 32.600 0.013 0.000 1.328 288 M HN 0.445 nan 8.290 nan 0.000 0.405 289 E N -0.108 120.047 120.200 -0.076 0.000 2.118 289 E HA -0.182 4.168 4.350 0.000 0.000 0.195 289 E C 1.940 178.455 176.600 -0.142 0.000 0.992 289 E CA 0.861 57.205 56.400 -0.094 0.000 0.804 289 E CB -0.024 29.624 29.700 -0.086 0.000 0.741 289 E HN 0.354 nan 8.360 nan 0.000 0.458 290 K N -0.003 120.253 120.400 -0.239 0.000 2.362 290 K HA -0.021 4.299 4.320 0.000 0.000 0.200 290 K C 1.520 178.043 176.600 -0.128 0.000 1.046 290 K CA 0.653 56.802 56.287 -0.230 0.000 0.952 290 K CB 0.166 32.450 32.500 -0.359 0.000 0.753 290 K HN 0.033 nan 8.250 nan 0.000 0.466 291 A N 0.117 122.877 122.820 -0.100 0.000 2.345 291 A HA 0.354 4.674 4.320 0.000 0.000 0.225 291 A C 1.174 178.731 177.584 -0.046 0.000 1.243 291 A CA 0.649 52.647 52.037 -0.064 0.000 0.875 291 A CB -0.078 18.891 19.000 -0.051 0.000 0.929 291 A HN 0.312 nan 8.150 nan 0.000 0.502 292 G N -1.738 107.034 108.800 -0.047 0.000 2.136 292 G HA2 -0.026 3.934 3.960 0.000 0.000 0.242 292 G HA3 -0.026 3.934 3.960 0.000 0.000 0.242 292 G C 0.659 175.551 174.900 -0.013 0.000 0.989 292 G CA 0.364 45.448 45.100 -0.027 0.000 0.682 292 G HN 1.325 nan 8.290 nan 0.000 0.522 293 G N -1.308 107.483 108.800 -0.015 0.000 2.642 293 G HA2 0.806 4.766 3.960 0.000 0.000 0.291 293 G HA3 0.806 4.766 3.960 0.000 0.000 0.291 293 G C -0.168 174.734 174.900 0.003 0.000 1.345 293 G CA -0.830 44.272 45.100 0.003 0.000 1.043 293 G HN 0.375 nan 8.290 nan 0.000 0.528 294 M N -0.702 118.906 119.600 0.014 0.000 2.619 294 M HA 0.627 5.107 4.480 0.000 0.000 0.297 294 M C -0.879 175.427 176.300 0.010 0.000 1.229 294 M CA -0.864 54.442 55.300 0.011 0.000 0.860 294 M CB 2.872 35.481 32.600 0.014 0.000 1.741 294 M HN 0.624 nan 8.290 nan 0.000 0.462 295 A N 1.381 124.203 122.820 0.004 0.000 2.530 295 A HA 0.643 4.963 4.320 0.000 0.000 0.279 295 A C -0.902 176.672 177.584 -0.017 0.000 1.109 295 A CA -0.514 51.523 52.037 0.000 0.000 0.763 295 A CB 1.403 20.416 19.000 0.022 0.000 1.257 295 A HN 0.710 nan 8.150 nan 0.000 0.424 296 T N 0.222 114.745 114.554 -0.052 0.000 2.924 296 T HA 0.598 4.948 4.350 0.000 0.000 0.291 296 T C 1.220 175.854 174.700 -0.110 0.000 1.045 296 T CA 0.470 62.528 62.100 -0.070 0.000 1.015 296 T CB 1.415 70.242 68.868 -0.069 0.000 1.103 296 T HN 1.093 nan 8.240 nan 0.000 0.496 297 T N -0.529 113.960 114.554 -0.108 0.000 3.060 297 T HA 0.437 4.787 4.350 0.000 0.000 0.249 297 T C 1.550 176.126 174.700 -0.208 0.000 1.079 297 T CA 0.914 62.942 62.100 -0.120 0.000 1.013 297 T CB 0.043 68.869 68.868 -0.070 0.000 0.975 297 T HN 1.336 nan 8.240 nan 0.000 0.518 298 G N 1.803 110.432 108.800 -0.285 0.000 2.397 298 G HA2 -0.249 3.711 3.960 0.000 0.000 0.211 298 G HA3 -0.249 3.711 3.960 0.000 0.000 0.211 298 G C 0.953 175.474 174.900 -0.631 0.000 1.077 298 G CA 0.221 44.908 45.100 -0.687 0.000 0.649 298 G HN 0.502 nan 8.290 nan 0.000 0.511 299 K N 1.046 121.302 120.400 -0.240 0.000 2.308 299 K HA 0.328 4.648 4.320 0.000 0.000 0.197 299 K C 0.812 177.410 176.600 -0.004 0.000 1.049 299 K CA 1.135 57.415 56.287 -0.012 0.000 0.991 299 K CB 0.374 32.909 32.500 0.058 0.000 0.836 299 K HN 0.744 nan 8.250 nan 0.000 0.500 300 E N -0.724 119.456 120.200 -0.035 0.000 2.422 300 E HA 0.422 4.772 4.350 0.000 0.000 0.280 300 E C -1.606 174.984 176.600 -0.018 0.000 1.091 300 E CA -1.095 55.299 56.400 -0.011 0.000 0.849 300 E CB 0.788 30.491 29.700 0.005 0.000 1.353 300 E HN -0.067 nan 8.360 nan 0.000 0.449 301 A N 1.238 124.057 122.820 -0.001 0.000 2.520 301 A HA 0.253 4.573 4.320 0.000 0.000 0.245 301 A C 1.227 178.816 177.584 0.008 0.000 1.072 301 A CA -0.104 51.936 52.037 0.004 0.000 0.761 301 A CB 0.350 19.361 19.000 0.018 0.000 1.004 301 A HN 0.506 nan 8.150 nan 0.000 0.499 302 V N 3.575 123.493 119.914 0.006 0.000 2.324 302 V HA -0.299 3.821 4.120 0.000 0.000 0.250 302 V C 2.355 178.469 176.094 0.034 0.000 1.060 302 V CA 2.419 64.726 62.300 0.012 0.000 1.042 302 V CB -0.959 30.873 31.823 0.015 0.000 0.650 302 V HN 0.845 nan 8.190 nan 0.000 0.450 303 L N -0.268 120.986 121.223 0.052 0.000 2.353 303 L HA -0.152 4.188 4.340 0.000 0.000 0.220 303 L C 1.953 178.864 176.870 0.069 0.000 1.133 303 L CA 1.118 56.006 54.840 0.079 0.000 0.798 303 L CB -0.598 41.524 42.059 0.105 0.000 0.922 303 L HN 0.375 nan 8.230 nan 0.000 0.445 304 D N -0.552 119.876 120.400 0.047 0.000 2.333 304 D HA 0.038 4.678 4.640 0.000 0.000 0.208 304 D C 0.752 177.069 176.300 0.028 0.000 0.984 304 D CA 0.307 54.331 54.000 0.039 0.000 0.873 304 D CB 0.377 41.195 40.800 0.031 0.000 0.935 304 D HN 0.033 nan 8.370 nan 0.000 0.521 305 V N 2.551 122.479 119.914 0.022 0.000 2.540 305 V HA -0.025 4.095 4.120 0.000 0.000 0.297 305 V C 0.840 176.938 176.094 0.007 0.000 1.024 305 V CA 0.093 62.399 62.300 0.010 0.000 1.105 305 V CB 0.747 32.571 31.823 0.002 0.000 0.938 305 V HN -0.004 nan 8.190 nan 0.000 0.482 306 I N 8.173 128.742 120.570 -0.001 0.000 2.291 306 I HA 0.281 4.451 4.170 0.000 0.000 0.292 306 I C -1.648 174.455 176.117 -0.024 0.000 1.064 306 I CA -1.617 59.676 61.300 -0.012 0.000 1.269 306 I CB 1.251 39.245 38.000 -0.009 0.000 1.418 306 I HN 0.497 nan 8.210 nan 0.000 0.485 307 P HA 0.097 nan 4.420 nan 0.000 0.272 307 P C 0.336 177.607 177.300 -0.048 0.000 1.223 307 P CA -0.038 63.033 63.100 -0.049 0.000 0.784 307 P CB 1.321 32.978 31.700 -0.072 0.000 0.923 308 T N -3.542 110.988 114.554 -0.040 0.000 2.969 308 T HA 0.161 4.511 4.350 0.000 0.000 0.258 308 T C -0.036 174.645 174.700 -0.031 0.000 0.962 308 T CA -0.034 62.047 62.100 -0.032 0.000 0.903 308 T CB 0.031 68.888 68.868 -0.018 0.000 1.177 308 T HN 0.405 nan 8.240 nan 0.000 0.511 309 D N 1.129 121.506 120.400 -0.038 0.000 2.863 309 D HA 0.307 4.947 4.640 0.000 0.000 0.245 309 D C 1.289 177.539 176.300 -0.083 0.000 1.211 309 D CA -0.997 52.982 54.000 -0.036 0.000 0.888 309 D CB 1.614 42.413 40.800 -0.002 0.000 1.483 309 D HN 0.291 nan 8.370 nan 0.000 0.533 310 I N 1.040 121.524 120.570 -0.142 0.000 2.502 310 I HA -0.149 4.021 4.170 0.000 0.000 0.258 310 I C 0.485 176.389 176.117 -0.356 0.000 1.172 310 I CA 1.169 62.309 61.300 -0.266 0.000 1.430 310 I CB -0.166 37.612 38.000 -0.370 0.000 1.086 310 I HN 0.285 nan 8.210 nan 0.000 0.440 311 H N 2.032 121.105 119.070 0.005 0.000 2.486 311 H HA 0.244 4.800 4.556 -0.000 0.000 0.284 311 H C 0.293 175.584 175.328 -0.063 0.000 1.103 311 H CA -0.340 55.705 56.048 -0.005 0.000 1.089 311 H CB -0.088 29.702 29.762 0.046 0.000 1.603 311 H HN 0.623 nan 8.280 nan 0.000 0.557 312 Q N 1.237 121.032 119.800 -0.009 0.000 2.392 312 Q HA 0.190 4.530 4.340 0.000 0.000 0.262 312 Q C -0.313 175.649 176.000 -0.063 0.000 1.003 312 Q CA -0.184 55.605 55.803 -0.024 0.000 0.888 312 Q CB 1.353 30.071 28.738 -0.033 0.000 1.260 312 Q HN 0.203 nan 8.270 nan 0.000 0.435 313 R N 0.848 121.320 120.500 -0.047 0.000 2.546 313 R HA 0.778 5.118 4.340 0.000 0.000 0.266 313 R C -0.945 175.321 176.300 -0.058 0.000 1.086 313 R CA -0.251 55.809 56.100 -0.067 0.000 1.160 313 R CB 1.437 31.704 30.300 -0.055 0.000 1.138 313 R HN 0.800 nan 8.270 nan 0.000 0.567 314 A N 1.505 124.288 122.820 -0.061 0.000 2.555 314 A HA 0.478 4.798 4.320 0.000 0.000 0.297 314 A C -2.770 174.795 177.584 -0.032 0.000 1.060 314 A CA -1.504 50.508 52.037 -0.041 0.000 0.710 314 A CB 1.691 20.665 19.000 -0.043 0.000 1.282 314 A HN 0.376 nan 8.150 nan 0.000 0.399 315 P HA 0.474 nan 4.420 nan 0.000 0.274 315 P C -0.816 176.460 177.300 -0.039 0.000 1.237 315 P CA -0.294 62.798 63.100 -0.014 0.000 0.793 315 P CB 1.302 32.989 31.700 -0.022 0.000 0.977 316 V N 3.436 123.320 119.914 -0.049 0.000 2.817 316 V HA 0.506 4.626 4.120 0.000 0.000 0.303 316 V C -1.681 174.316 176.094 -0.161 0.000 1.151 316 V CA -0.535 61.726 62.300 -0.065 0.000 0.929 316 V CB 1.610 33.452 31.823 0.031 0.000 1.030 316 V HN 0.217 nan 8.190 nan 0.000 0.427 317 I N 7.843 128.279 120.570 -0.223 0.000 2.439 317 I HA 0.726 4.896 4.170 0.000 0.000 0.285 317 I C -0.572 175.454 176.117 -0.151 0.000 1.021 317 I CA -0.239 60.856 61.300 -0.340 0.000 1.091 317 I CB 1.662 39.217 38.000 -0.741 0.000 1.242 317 I HN 0.644 nan 8.210 nan 0.000 0.439 318 L N 3.966 125.175 121.223 -0.024 0.000 2.403 318 L HA 1.182 5.522 4.340 0.000 0.000 0.253 318 L C 0.094 177.018 176.870 0.090 0.000 1.045 318 L CA -0.400 54.467 54.840 0.045 0.000 0.845 318 L CB 1.583 43.699 42.059 0.095 0.000 1.447 318 L HN 0.787 nan 8.230 nan 0.000 0.411 319 G N -0.798 108.047 108.800 0.076 0.000 2.250 319 G HA2 0.132 4.092 3.960 0.000 0.000 0.252 319 G HA3 0.132 4.092 3.960 0.000 0.000 0.252 319 G C -1.053 173.892 174.900 0.075 0.000 1.325 319 G CA -0.409 44.746 45.100 0.091 0.000 1.091 319 G HN 0.843 nan 8.290 nan 0.000 0.476 320 S N 3.232 118.989 115.700 0.095 0.000 2.558 320 S HA 0.297 4.767 4.470 0.000 0.000 0.293 320 S C -0.505 174.145 174.600 0.083 0.000 1.292 320 S CA 0.215 58.467 58.200 0.086 0.000 1.063 320 S CB 1.504 64.770 63.200 0.110 0.000 0.831 320 S HN 0.563 nan 8.310 nan 0.000 0.499 321 P HA -0.170 nan 4.420 nan 0.000 0.214 321 P C 0.638 177.982 177.300 0.073 0.000 1.163 321 P CA 1.351 64.484 63.100 0.055 0.000 0.889 321 P CB 0.041 31.765 31.700 0.040 0.000 0.790 322 D N -0.371 120.080 120.400 0.085 0.000 2.182 322 D HA -0.141 4.499 4.640 0.000 0.000 0.201 322 D C 1.760 178.142 176.300 0.138 0.000 0.986 322 D CA 1.029 55.089 54.000 0.101 0.000 0.847 322 D CB -0.651 40.211 40.800 0.104 0.000 0.942 322 D HN 0.238 nan 8.370 nan 0.000 0.467 323 D N -0.310 120.190 120.400 0.167 0.000 2.123 323 D HA -0.058 4.582 4.640 0.000 0.000 0.200 323 D C 2.278 178.674 176.300 0.160 0.000 0.976 323 D CA 0.433 54.569 54.000 0.227 0.000 0.831 323 D CB -0.015 40.955 40.800 0.284 0.000 0.974 323 D HN 0.081 nan 8.370 nan 0.000 0.469 324 V N 1.431 121.402 119.914 0.094 0.000 2.295 324 V HA -0.215 3.905 4.120 0.000 0.000 0.246 324 V C 2.554 178.692 176.094 0.073 0.000 1.049 324 V CA 1.005 63.328 62.300 0.039 0.000 1.024 324 V CB -0.358 31.478 31.823 0.022 0.000 0.648 324 V HN 0.115 nan 8.190 nan 0.000 0.447 325 L N 0.036 121.303 121.223 0.074 0.000 2.042 325 L HA -0.208 4.132 4.340 0.000 0.000 0.210 325 L C 2.482 179.394 176.870 0.069 0.000 1.076 325 L CA 2.026 56.905 54.840 0.066 0.000 0.749 325 L CB -0.965 41.131 42.059 0.061 0.000 0.893 325 L HN 0.450 nan 8.230 nan 0.000 0.432 326 E N -1.388 118.877 120.200 0.107 0.000 2.077 326 E HA -0.284 4.066 4.350 0.000 0.000 0.193 326 E C 2.263 178.916 176.600 0.089 0.000 0.989 326 E CA 1.182 57.665 56.400 0.138 0.000 0.800 326 E CB -0.209 29.638 29.700 0.246 0.000 0.746 326 E HN 0.404 nan 8.360 nan 0.000 0.452 327 F N 1.302 121.134 119.950 -0.196 0.000 2.102 327 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 327 F C 1.934 177.623 175.800 -0.185 0.000 1.105 327 F CA 1.337 59.037 58.000 -0.499 0.000 1.239 327 F CB -0.256 38.269 39.000 -0.793 0.000 0.991 327 F HN -0.011 nan 8.300 nan 0.000 0.474 328 L N 0.222 121.395 121.223 -0.084 0.000 2.127 328 L HA -0.257 4.083 4.340 0.000 0.000 0.211 328 L C 2.603 179.425 176.870 -0.080 0.000 1.089 328 L CA 1.593 56.391 54.840 -0.070 0.000 0.757 328 L CB -0.711 41.372 42.059 0.040 0.000 0.899 328 L HN 0.176 nan 8.230 nan 0.000 0.434 329 K N -0.132 120.228 120.400 -0.066 0.000 2.057 329 K HA -0.138 4.182 4.320 0.000 0.000 0.206 329 K C 1.985 178.540 176.600 -0.075 0.000 1.050 329 K CA 1.244 57.508 56.287 -0.037 0.000 0.935 329 K CB 0.088 32.587 32.500 -0.003 0.000 0.715 329 K HN 0.116 nan 8.250 nan 0.000 0.439 330 V N 0.506 120.326 119.914 -0.156 0.000 2.427 330 V HA -0.234 3.886 4.120 0.000 0.000 0.248 330 V C 2.015 177.935 176.094 -0.290 0.000 1.051 330 V CA 1.559 63.744 62.300 -0.191 0.000 1.048 330 V CB -0.622 31.059 31.823 -0.236 0.000 0.666 330 V HN 0.337 nan 8.190 nan 0.000 0.456 331 Y N 1.584 121.528 120.300 -0.595 0.000 2.181 331 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 331 Y C 2.513 178.301 175.900 -0.187 0.000 1.146 331 Y CA 2.082 59.877 58.100 -0.507 0.000 1.164 331 Y CB -0.132 37.985 38.460 -0.571 0.000 0.982 331 Y HN 0.383 nan 8.280 nan 0.000 0.515 332 E N -0.015 120.126 120.200 -0.098 0.000 2.106 332 E HA -0.211 4.139 4.350 0.000 0.000 0.192 332 E C 2.105 178.654 176.600 -0.086 0.000 0.984 332 E CA 1.007 57.353 56.400 -0.091 0.000 0.806 332 E CB -0.223 29.476 29.700 -0.003 0.000 0.750 332 E HN 0.387 nan 8.360 nan 0.000 0.458 333 K N 0.861 121.251 120.400 -0.017 0.000 2.211 333 K HA -0.170 4.150 4.320 0.000 0.000 0.204 333 K C 0.618 177.204 176.600 -0.024 0.000 1.047 333 K CA 1.189 57.487 56.287 0.018 0.000 0.935 333 K CB 0.000 32.558 32.500 0.096 0.000 0.728 333 K HN 0.189 nan 8.250 nan 0.000 0.452 334 H N -0.682 118.250 119.070 -0.231 0.000 2.524 334 H HA 0.321 4.877 4.556 0.000 0.000 0.299 334 H C -0.568 174.585 175.328 -0.293 0.000 1.074 334 H CA -0.299 55.607 56.048 -0.236 0.000 1.115 334 H CB 0.666 30.286 29.762 -0.236 0.000 1.522 334 H HN -0.045 nan 8.280 nan 0.000 0.543 335 S N 0.000 115.590 115.700 -0.184 0.000 2.498 335 S HA 0.000 4.470 4.470 0.000 0.000 0.327 335 S CA 0.000 58.084 58.200 -0.193 0.000 1.107 335 S CB 0.000 63.023 63.200 -0.296 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517