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 3g5w_1_A DATA FIRST_RESID 44 DATA SEQUENCE EKREFDLSIE DTRIVLVGKR DFHTFAFNGQ VPAPLIHVME GDDVTVNVTN DATA SEQUENCE MTTLPHTIHW HGMLQRGTWQ SDGVPHATQH AIEPGDTFTY KFKAEPAGTM DATA SEQUENCE WYHCHVNVNE HVTMRGMWGP LIVEPKNPLP IEKTVTKDYI LMLSDWVSSW DATA SEQUENCE ANKPGEGGIP GDVFDYYTIN AKSFPETQPI RVKKGDVIRL RLIGAGDHVH DATA SEQUENCE AIHTHGHISQ IAFKDGFPLD KPIKGDTVLI GPGERYDVIL NMDNPGLWMI DATA SEQUENCE HDHVDTHTTN GDKPDGGIMT TIEYEEVGID HPFYVWKDKK FVPDFYYEES DATA SEQUENCE LKKDLGMHNS KVFKGEPI 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 44 E HA 0.000 nan 4.350 nan 0.000 0.291 44 E C 0.000 176.523 176.600 -0.128 0.000 1.382 44 E CA 0.000 56.346 56.400 -0.089 0.000 0.976 44 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 45 K N 2.476 122.791 120.400 -0.142 0.000 2.297 45 K HA 0.399 4.717 4.320 -0.002 0.000 0.286 45 K C -0.634 175.815 176.600 -0.251 0.000 1.053 45 K CA 0.027 56.197 56.287 -0.194 0.000 0.940 45 K CB 0.902 33.300 32.500 -0.171 0.000 1.019 45 K HN 0.223 nan 8.250 nan 0.000 0.475 46 R N 2.284 122.561 120.500 -0.371 0.000 2.575 46 R HA 0.274 4.613 4.340 -0.002 0.000 0.293 46 R C -0.994 174.791 176.300 -0.858 0.000 0.983 46 R CA -0.793 54.958 56.100 -0.582 0.000 0.887 46 R CB 2.081 32.043 30.300 -0.563 0.000 1.184 46 R HN 0.593 nan 8.270 nan 0.000 0.445 47 E N 3.375 123.057 120.200 -0.863 0.000 2.224 47 E HA 0.420 4.769 4.350 -0.002 0.000 0.265 47 E C -1.414 174.799 176.600 -0.645 0.000 0.878 47 E CA -0.526 55.459 56.400 -0.691 0.000 0.759 47 E CB 0.936 30.431 29.700 -0.343 0.000 1.164 47 E HN 0.259 nan 8.360 nan 0.000 0.414 48 F N 1.527 121.418 119.950 -0.099 0.000 2.579 48 F HA 0.484 5.010 4.527 -0.002 0.000 0.324 48 F C -0.186 175.607 175.800 -0.011 0.000 1.058 48 F CA -1.063 56.901 58.000 -0.060 0.000 0.944 48 F CB 1.557 40.514 39.000 -0.073 0.000 1.245 48 F HN 0.255 nan 8.300 nan 0.000 0.477 49 D N 1.834 122.369 120.400 0.224 0.000 2.362 49 D HA 0.631 5.270 4.640 -0.002 0.000 0.247 49 D C -0.882 175.525 176.300 0.178 0.000 1.050 49 D CA -0.143 53.957 54.000 0.167 0.000 0.839 49 D CB 2.251 43.123 40.800 0.119 0.000 1.283 49 D HN 0.312 nan 8.370 nan 0.000 0.477 50 L N 1.224 122.568 121.223 0.201 0.000 2.386 50 L HA 0.445 4.784 4.340 -0.002 0.000 0.271 50 L C 0.168 177.183 176.870 0.241 0.000 0.993 50 L CA -0.761 54.215 54.840 0.228 0.000 0.819 50 L CB 2.030 44.239 42.059 0.250 0.000 1.294 50 L HN 0.371 nan 8.230 nan 0.000 0.414 51 S N 2.528 118.363 115.700 0.225 0.000 2.593 51 S HA 0.766 5.235 4.470 -0.002 0.000 0.297 51 S C -0.588 174.135 174.600 0.206 0.000 1.112 51 S CA -0.781 57.534 58.200 0.192 0.000 1.043 51 S CB 1.738 65.016 63.200 0.130 0.000 1.054 51 S HN 0.438 nan 8.310 nan 0.000 0.516 52 I N 1.513 122.162 120.570 0.132 0.000 2.355 52 I HA 0.457 4.626 4.170 -0.002 0.000 0.288 52 I C -0.281 175.829 176.117 -0.012 0.000 0.999 52 I CA -0.396 60.890 61.300 -0.023 0.000 1.163 52 I CB 1.373 39.299 38.000 -0.122 0.000 1.316 52 I HN 0.696 nan 8.210 nan 0.000 0.454 53 E N 4.790 124.975 120.200 -0.025 0.000 2.266 53 E HA 0.289 4.638 4.350 -0.002 0.000 0.268 53 E C -1.365 175.267 176.600 0.052 0.000 0.879 53 E CA -0.935 55.478 56.400 0.022 0.000 0.762 53 E CB 2.140 31.854 29.700 0.023 0.000 1.199 53 E HN 0.434 nan 8.360 nan 0.000 0.422 54 D N 2.347 122.807 120.400 0.100 0.000 2.434 54 D HA 0.087 4.726 4.640 -0.002 0.000 0.252 54 D C -0.623 175.644 176.300 -0.054 0.000 1.185 54 D CA 0.821 54.900 54.000 0.131 0.000 0.886 54 D CB 0.942 41.847 40.800 0.175 0.000 1.148 54 D HN 0.216 nan 8.370 nan 0.000 0.483 55 T N 2.371 116.839 114.554 -0.145 0.000 2.952 55 T HA 0.280 4.629 4.350 -0.002 0.000 0.305 55 T C 0.002 174.581 174.700 -0.201 0.000 1.064 55 T CA -0.777 61.237 62.100 -0.143 0.000 1.008 55 T CB 2.298 71.118 68.868 -0.080 0.000 1.078 55 T HN 0.245 nan 8.240 nan 0.000 0.459 56 R N 3.364 123.765 120.500 -0.165 0.000 2.265 56 R HA 0.696 5.035 4.340 -0.002 0.000 0.319 56 R C -0.257 175.991 176.300 -0.087 0.000 1.006 56 R CA -0.571 55.448 56.100 -0.135 0.000 0.880 56 R CB 0.250 30.475 30.300 -0.124 0.000 1.077 56 R HN 0.749 nan 8.270 nan 0.000 0.454 57 I N 0.469 120.995 120.570 -0.072 0.000 2.957 57 I HA 0.603 4.772 4.170 -0.002 0.000 0.310 57 I C -1.147 174.910 176.117 -0.101 0.000 1.063 57 I CA -1.256 59.997 61.300 -0.078 0.000 1.033 57 I CB 2.357 40.305 38.000 -0.087 0.000 1.230 57 I HN 0.214 nan 8.210 nan 0.000 0.447 58 V N 4.520 124.367 119.914 -0.111 0.000 2.444 58 V HA 0.309 4.428 4.120 -0.002 0.000 0.294 58 V C 0.834 176.829 176.094 -0.165 0.000 1.022 58 V CA -0.487 61.732 62.300 -0.134 0.000 0.850 58 V CB 1.356 33.120 31.823 -0.100 0.000 0.992 58 V HN 0.776 nan 8.190 nan 0.000 0.426 59 L N 4.608 125.676 121.223 -0.258 0.000 2.023 59 L HA 0.145 4.484 4.340 -0.002 0.000 0.205 59 L C 0.327 177.126 176.870 -0.118 0.000 1.073 59 L CA 1.166 55.839 54.840 -0.279 0.000 0.745 59 L CB -0.069 41.686 42.059 -0.507 0.000 0.900 59 L HN 0.586 nan 8.230 nan 0.000 0.435 60 V N -3.921 115.927 119.914 -0.110 0.000 3.147 60 V HA 0.720 4.839 4.120 -0.002 0.000 0.299 60 V C 0.420 176.493 176.094 -0.034 0.000 1.302 60 V CA -0.601 61.686 62.300 -0.021 0.000 1.015 60 V CB 0.599 32.478 31.823 0.094 0.000 1.086 60 V HN 0.393 nan 8.190 nan 0.000 0.437 61 G N 1.909 110.699 108.800 -0.018 0.000 2.685 61 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.329 61 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.329 61 G C 0.533 175.408 174.900 -0.042 0.000 1.271 61 G CA 1.183 46.273 45.100 -0.016 0.000 1.003 61 G HN 0.957 nan 8.290 nan 0.000 0.549 62 K N 0.488 120.865 120.400 -0.038 0.000 2.372 62 K HA 0.208 4.527 4.320 -0.002 0.000 0.200 62 K C 1.011 177.553 176.600 -0.096 0.000 1.022 62 K CA -0.263 55.990 56.287 -0.057 0.000 1.125 62 K CB 0.495 32.973 32.500 -0.037 0.000 0.855 62 K HN 0.252 nan 8.250 nan 0.000 0.524 63 R N 2.960 123.373 120.500 -0.144 0.000 2.351 63 R HA -0.004 4.335 4.340 -0.002 0.000 0.321 63 R C -0.875 175.280 176.300 -0.242 0.000 1.182 63 R CA -0.381 55.557 56.100 -0.270 0.000 1.011 63 R CB -0.783 29.160 30.300 -0.594 0.000 1.048 63 R HN 0.150 nan 8.270 nan 0.000 0.490 64 D N 2.197 122.490 120.400 -0.178 0.000 2.387 64 D HA 0.300 4.939 4.640 -0.002 0.000 0.255 64 D C -0.838 175.405 176.300 -0.094 0.000 1.081 64 D CA -0.350 53.571 54.000 -0.132 0.000 0.994 64 D CB 0.717 41.450 40.800 -0.111 0.000 1.127 64 D HN 0.335 nan 8.370 nan 0.000 0.513 65 F N -0.684 119.145 119.950 -0.201 0.000 2.608 65 F HA 0.184 4.709 4.527 -0.002 0.000 0.309 65 F C -0.504 175.261 175.800 -0.057 0.000 1.103 65 F CA -0.923 57.000 58.000 -0.129 0.000 0.954 65 F CB 1.983 40.853 39.000 -0.218 0.000 1.267 65 F HN 0.384 nan 8.300 nan 0.000 0.444 66 H N 2.710 121.775 119.070 -0.009 0.000 2.668 66 H HA 0.423 4.978 4.556 -0.002 0.000 0.303 66 H C -0.668 174.628 175.328 -0.054 0.000 1.074 66 H CA 0.380 56.410 56.048 -0.030 0.000 1.406 66 H CB 0.950 30.668 29.762 -0.074 0.000 1.442 66 H HN 0.731 nan 8.280 nan 0.000 0.482 67 T N 2.080 116.668 114.554 0.057 0.000 2.916 67 T HA 0.453 4.802 4.350 -0.002 0.000 0.292 67 T C -0.663 173.938 174.700 -0.165 0.000 1.055 67 T CA -0.876 61.135 62.100 -0.149 0.000 1.009 67 T CB 1.013 69.827 68.868 -0.089 0.000 1.118 67 T HN 0.223 nan 8.240 nan 0.000 0.497 68 F N 1.403 121.296 119.950 -0.095 0.000 2.300 68 F HA 0.675 5.200 4.527 -0.002 0.000 0.364 68 F C 0.670 176.191 175.800 -0.466 0.000 1.090 68 F CA -1.701 56.142 58.000 -0.262 0.000 1.200 68 F CB -0.053 38.714 39.000 -0.388 0.000 1.493 68 F HN 0.907 nan 8.300 nan 0.000 0.518 69 A N 2.550 125.247 122.820 -0.205 0.000 2.290 69 A HA 0.668 4.987 4.320 -0.002 0.000 0.310 69 A C -0.607 176.830 177.584 -0.245 0.000 1.202 69 A CA -0.484 51.390 52.037 -0.271 0.000 0.837 69 A CB 0.102 19.019 19.000 -0.137 0.000 1.139 69 A HN 0.373 nan 8.150 nan 0.000 0.509 70 F N 2.160 122.093 119.950 -0.028 0.000 2.541 70 F HA 0.129 4.655 4.527 -0.002 0.000 0.378 70 F C 1.091 176.928 175.800 0.063 0.000 1.068 70 F CA 0.570 58.597 58.000 0.046 0.000 1.199 70 F CB -0.064 39.007 39.000 0.118 0.000 1.091 70 F HN 0.703 nan 8.300 nan 0.000 0.555 71 N N 2.118 120.963 118.700 0.241 0.000 2.708 71 N HA -0.206 4.533 4.740 -0.002 0.000 0.249 71 N C 1.080 176.656 175.510 0.109 0.000 1.097 71 N CA 1.240 54.388 53.050 0.163 0.000 0.710 71 N CB -1.302 37.290 38.487 0.176 0.000 1.032 71 N HN 1.106 nan 8.380 nan 0.000 0.551 72 G N -0.780 108.061 108.800 0.067 0.000 2.203 72 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.263 72 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.263 72 G C -0.103 174.815 174.900 0.030 0.000 1.012 72 G CA 1.094 46.212 45.100 0.029 0.000 0.749 72 G HN 0.921 nan 8.290 nan 0.000 0.512 73 Q N -1.629 118.201 119.800 0.049 0.000 2.423 73 Q HA 0.782 5.121 4.340 -0.002 0.000 0.278 73 Q C -1.168 174.815 176.000 -0.027 0.000 1.097 73 Q CA -1.279 54.561 55.803 0.062 0.000 0.809 73 Q CB 2.982 31.817 28.738 0.163 0.000 1.391 73 Q HN 0.442 nan 8.270 nan 0.000 0.428 74 V N 2.171 122.039 119.914 -0.077 0.000 2.524 74 V HA 0.454 4.573 4.120 -0.002 0.000 0.297 74 V C -2.315 173.574 176.094 -0.343 0.000 1.035 74 V CA -1.762 60.359 62.300 -0.298 0.000 0.867 74 V CB 1.646 33.278 31.823 -0.319 0.000 1.004 74 V HN 0.793 nan 8.190 nan 0.000 0.426 75 P HA 0.182 nan 4.420 nan 0.000 0.270 75 P C -0.040 177.119 177.300 -0.235 0.000 1.227 75 P CA 0.107 62.919 63.100 -0.480 0.000 0.788 75 P CB 0.735 32.263 31.700 -0.287 0.000 0.926 76 A N 2.908 125.668 122.820 -0.100 0.000 2.409 76 A HA 0.328 4.647 4.320 -0.002 0.000 0.246 76 A C -2.056 175.672 177.584 0.241 0.000 1.099 76 A CA -1.091 51.019 52.037 0.121 0.000 0.789 76 A CB -1.774 17.328 19.000 0.170 0.000 1.053 76 A HN 0.417 nan 8.150 nan 0.000 0.503 77 P HA 0.104 nan 4.420 nan 0.000 0.264 77 P C -0.399 176.989 177.300 0.146 0.000 1.183 77 P CA -0.020 63.242 63.100 0.270 0.000 0.763 77 P CB 0.194 32.000 31.700 0.178 0.000 0.807 78 L N 5.308 126.426 121.223 -0.174 0.000 2.477 78 L HA 0.162 4.501 4.340 -0.002 0.000 0.272 78 L C -0.540 176.242 176.870 -0.147 0.000 1.157 78 L CA 0.564 55.165 54.840 -0.398 0.000 0.889 78 L CB -0.575 40.872 42.059 -1.019 0.000 1.158 78 L HN 0.236 nan 8.230 nan 0.000 0.473 79 I N 5.915 126.462 120.570 -0.038 0.000 2.312 79 I HA 0.228 4.397 4.170 -0.002 0.000 0.290 79 I C -0.819 175.331 176.117 0.054 0.000 1.008 79 I CA -0.509 60.722 61.300 -0.115 0.000 1.226 79 I CB 0.670 38.607 38.000 -0.105 0.000 1.371 79 I HN 0.607 nan 8.210 nan 0.000 0.468 80 H N 6.958 125.984 119.070 -0.073 0.000 2.860 80 H HA 0.640 5.194 4.556 -0.002 0.000 0.312 80 H C -1.230 174.121 175.328 0.039 0.000 0.995 80 H CA -0.759 55.294 56.048 0.008 0.000 1.311 80 H CB 1.055 30.846 29.762 0.048 0.000 1.478 80 H HN 0.347 nan 8.280 nan 0.000 0.508 81 V N 2.515 122.466 119.914 0.062 0.000 3.160 81 V HA 0.606 4.725 4.120 -0.002 0.000 0.310 81 V C -0.269 175.801 176.094 -0.039 0.000 1.181 81 V CA -1.304 60.992 62.300 -0.006 0.000 1.047 81 V CB 2.077 33.941 31.823 0.068 0.000 1.068 81 V HN 0.614 nan 8.190 nan 0.000 0.441 82 M N 1.935 121.505 119.600 -0.050 0.000 2.277 82 M HA 0.428 4.906 4.480 -0.002 0.000 0.350 82 M C 0.117 176.410 176.300 -0.012 0.000 1.180 82 M CA -0.005 55.272 55.300 -0.038 0.000 1.103 82 M CB 0.735 33.306 32.600 -0.047 0.000 1.577 82 M HN 1.014 nan 8.290 nan 0.000 0.459 83 E N 2.757 122.956 120.200 -0.001 0.000 2.652 83 E HA 0.178 4.527 4.350 -0.002 0.000 0.255 83 E C 0.766 177.365 176.600 -0.002 0.000 0.952 83 E CA 1.376 57.779 56.400 0.006 0.000 0.947 83 E CB -0.042 29.662 29.700 0.008 0.000 0.912 83 E HN 0.986 nan 8.360 nan 0.000 0.489 84 G N 3.988 112.788 108.800 0.001 0.000 2.195 84 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.246 84 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.246 84 G C -0.136 174.742 174.900 -0.037 0.000 0.984 84 G CA 0.121 45.215 45.100 -0.010 0.000 0.633 84 G HN 0.653 nan 8.290 nan 0.000 0.525 85 D N 1.753 122.124 120.400 -0.050 0.000 2.423 85 D HA 0.395 5.034 4.640 -0.002 0.000 0.238 85 D C -0.047 176.170 176.300 -0.139 0.000 1.142 85 D CA 0.237 54.182 54.000 -0.091 0.000 0.884 85 D CB 0.617 41.362 40.800 -0.091 0.000 1.199 85 D HN 0.180 nan 8.370 nan 0.000 0.438 86 D N 1.238 121.530 120.400 -0.179 0.000 2.396 86 D HA 0.188 4.827 4.640 -0.002 0.000 0.225 86 D C -0.364 175.716 176.300 -0.367 0.000 1.121 86 D CA -0.303 53.553 54.000 -0.240 0.000 0.853 86 D CB 1.100 41.789 40.800 -0.185 0.000 1.043 86 D HN -0.065 nan 8.370 nan 0.000 0.500 87 V N 2.588 122.166 119.914 -0.559 0.000 2.439 87 V HA 0.391 4.510 4.120 -0.002 0.000 0.282 87 V C 0.569 176.196 176.094 -0.778 0.000 1.039 87 V CA -0.306 61.538 62.300 -0.761 0.000 0.913 87 V CB 1.855 33.040 31.823 -1.063 0.000 0.983 87 V HN 0.438 nan 8.190 nan 0.000 0.460 88 T N 4.209 118.404 114.554 -0.598 0.000 2.812 88 T HA 0.595 4.944 4.350 -0.002 0.000 0.282 88 T C -0.617 173.916 174.700 -0.279 0.000 0.990 88 T CA -0.381 61.479 62.100 -0.400 0.000 0.960 88 T CB 1.558 70.245 68.868 -0.302 0.000 0.948 88 T HN 0.363 nan 8.240 nan 0.000 0.438 89 V N 4.647 124.511 119.914 -0.083 0.000 2.443 89 V HA 0.416 4.535 4.120 -0.002 0.000 0.293 89 V C -0.411 175.826 176.094 0.238 0.000 1.021 89 V CA -1.162 61.217 62.300 0.132 0.000 0.848 89 V CB 1.561 33.537 31.823 0.256 0.000 0.998 89 V HN 0.783 nan 8.190 nan 0.000 0.424 90 N N 3.744 122.546 118.700 0.170 0.000 2.414 90 N HA 0.395 5.134 4.740 -0.002 0.000 0.256 90 N C -0.712 174.942 175.510 0.241 0.000 1.029 90 N CA -0.185 52.963 53.050 0.163 0.000 0.948 90 N CB 2.275 40.809 38.487 0.078 0.000 1.102 90 N HN 0.414 nan 8.380 nan 0.000 0.496 91 V N 2.450 122.553 119.914 0.315 0.000 2.334 91 V HA 0.278 4.397 4.120 -0.002 0.000 0.281 91 V C 0.218 176.483 176.094 0.285 0.000 1.016 91 V CA -0.531 61.981 62.300 0.353 0.000 0.832 91 V CB 1.322 33.452 31.823 0.512 0.000 0.999 91 V HN 0.520 nan 8.190 nan 0.000 0.439 92 T N 4.484 119.177 114.554 0.231 0.000 2.758 92 T HA 0.259 4.607 4.350 -0.002 0.000 0.285 92 T C 0.137 174.944 174.700 0.178 0.000 0.981 92 T CA -0.278 61.929 62.100 0.180 0.000 0.965 92 T CB 0.466 69.414 68.868 0.133 0.000 0.927 92 T HN 0.703 nan 8.240 nan 0.000 0.448 93 N N 4.001 122.801 118.700 0.168 0.000 2.415 93 N HA 0.120 4.858 4.740 -0.002 0.000 0.246 93 N C 0.737 176.312 175.510 0.109 0.000 1.078 93 N CA -0.560 52.587 53.050 0.162 0.000 0.942 93 N CB 0.296 38.891 38.487 0.181 0.000 1.140 93 N HN 0.410 nan 8.380 nan 0.000 0.501 94 M N 2.205 121.859 119.600 0.091 0.000 2.475 94 M HA 0.049 4.527 4.480 -0.002 0.000 0.261 94 M C 0.667 176.997 176.300 0.051 0.000 1.177 94 M CA 0.066 55.405 55.300 0.065 0.000 0.979 94 M CB -0.714 31.923 32.600 0.061 0.000 1.482 94 M HN 0.529 nan 8.290 nan 0.000 0.484 95 T N -2.115 112.469 114.554 0.051 0.000 2.892 95 T HA 0.388 4.736 4.350 -0.002 0.000 0.280 95 T C 1.118 175.804 174.700 -0.024 0.000 1.004 95 T CA -0.053 62.056 62.100 0.015 0.000 0.950 95 T CB 1.321 70.176 68.868 -0.022 0.000 1.309 95 T HN 0.258 nan 8.240 nan 0.000 0.592 96 T N -1.470 113.035 114.554 -0.082 0.000 3.085 96 T HA 0.453 4.801 4.350 -0.002 0.000 0.264 96 T C 0.244 174.855 174.700 -0.148 0.000 1.019 96 T CA -0.487 61.563 62.100 -0.082 0.000 0.910 96 T CB -0.575 68.266 68.868 -0.044 0.000 1.059 96 T HN 0.455 nan 8.240 nan 0.000 0.542 97 L N 1.655 122.717 121.223 -0.269 0.000 2.323 97 L HA 0.634 4.972 4.340 -0.002 0.000 0.265 97 L C -2.575 173.978 176.870 -0.528 0.000 1.012 97 L CA -3.037 51.584 54.840 -0.366 0.000 0.820 97 L CB 2.418 44.206 42.059 -0.453 0.000 1.334 97 L HN -0.144 nan 8.230 nan 0.000 0.427 98 P HA 0.281 nan 4.420 nan 0.000 0.277 98 P C -1.410 175.585 177.300 -0.508 0.000 1.240 98 P CA -0.049 62.851 63.100 -0.333 0.000 0.798 98 P CB 1.080 32.691 31.700 -0.147 0.000 0.979 99 H N -0.723 118.379 119.070 0.055 0.000 2.966 99 H HA 0.569 5.124 4.556 -0.002 0.000 0.330 99 H C 0.054 175.430 175.328 0.079 0.000 1.292 99 H CA -0.307 55.808 56.048 0.112 0.000 1.127 99 H CB 1.990 31.835 29.762 0.137 0.000 1.863 99 H HN 0.483 nan 8.280 nan 0.000 0.543 100 T N -1.546 113.166 114.554 0.263 0.000 2.778 100 T HA 0.706 5.054 4.350 -0.002 0.000 0.293 100 T C -0.640 174.141 174.700 0.136 0.000 1.144 100 T CA -0.850 61.349 62.100 0.166 0.000 1.010 100 T CB 1.426 70.325 68.868 0.052 0.000 1.325 100 T HN 0.391 nan 8.240 nan 0.000 0.515 101 I N 1.623 122.121 120.570 -0.121 0.000 2.447 101 I HA 0.379 4.547 4.170 -0.002 0.000 0.287 101 I C -0.993 174.541 176.117 -0.972 0.000 1.023 101 I CA -0.827 60.087 61.300 -0.644 0.000 1.083 101 I CB 1.713 39.051 38.000 -1.103 0.000 1.245 101 I HN 0.808 nan 8.210 nan 0.000 0.434 102 H N 5.697 124.232 119.070 -0.892 0.000 2.458 102 H HA 0.377 4.932 4.556 -0.002 0.000 0.330 102 H C -1.621 173.082 175.328 -1.041 0.000 1.111 102 H CA -0.680 54.882 56.048 -0.809 0.000 1.245 102 H CB 0.885 30.388 29.762 -0.432 0.000 1.456 102 H HN 0.388 nan 8.280 nan 0.000 0.488 103 W N 5.280 125.971 121.300 -1.015 0.000 2.253 103 W HA 0.192 4.851 4.660 -0.002 0.000 0.348 103 W C -0.129 175.830 176.519 -0.933 0.000 0.920 103 W CA -0.838 55.992 57.345 -0.859 0.000 1.518 103 W CB -0.232 28.680 29.460 -0.913 0.000 1.446 103 W HN 0.686 nan 8.180 nan 0.000 0.361 104 H N 1.898 120.444 119.070 -0.874 0.000 3.017 104 H HA 0.372 4.927 4.556 -0.002 0.000 0.276 104 H C 1.357 176.631 175.328 -0.090 0.000 1.062 104 H CA 1.387 57.124 56.048 -0.519 0.000 1.486 104 H CB 0.293 29.709 29.762 -0.577 0.000 1.507 104 H HN 0.781 nan 8.280 nan 0.000 0.508 105 G N 4.440 113.338 108.800 0.163 0.000 2.238 105 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.217 105 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.217 105 G C 0.061 175.022 174.900 0.101 0.000 0.996 105 G CA -0.178 45.055 45.100 0.222 0.000 0.632 105 G HN 0.507 nan 8.290 nan 0.000 0.503 106 M N 1.329 120.935 119.600 0.010 0.000 2.184 106 M HA 0.368 4.847 4.480 -0.002 0.000 0.351 106 M C 1.495 177.810 176.300 0.024 0.000 1.395 106 M CA -0.524 54.760 55.300 -0.027 0.000 1.117 106 M CB 0.865 33.325 32.600 -0.233 0.000 1.708 106 M HN 0.036 nan 8.290 nan 0.000 0.468 107 L N 2.766 124.031 121.223 0.071 0.000 2.201 107 L HA -0.099 4.239 4.340 -0.002 0.000 0.212 107 L C 0.986 177.916 176.870 0.100 0.000 1.105 107 L CA 1.274 56.173 54.840 0.098 0.000 0.775 107 L CB -0.581 41.546 42.059 0.113 0.000 0.913 107 L HN 0.676 nan 8.230 nan 0.000 0.440 108 Q N 0.386 120.240 119.800 0.091 0.000 2.452 108 Q HA -0.257 4.081 4.340 -0.002 0.000 0.318 108 Q C -0.020 176.067 176.000 0.145 0.000 1.386 108 Q CA 0.547 56.424 55.803 0.124 0.000 0.872 108 Q CB -1.835 26.990 28.738 0.145 0.000 1.151 108 Q HN 0.520 nan 8.270 nan 0.000 0.417 109 R N 0.159 120.733 120.500 0.122 0.000 2.399 109 R HA 0.228 4.566 4.340 -0.002 0.000 0.324 109 R C 1.462 177.834 176.300 0.119 0.000 1.030 109 R CA 0.780 56.947 56.100 0.112 0.000 0.984 109 R CB 0.133 30.487 30.300 0.089 0.000 0.961 109 R HN 0.569 nan 8.270 nan 0.000 0.433 110 G N 2.199 111.086 108.800 0.145 0.000 2.168 110 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.263 110 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.263 110 G C 0.562 175.570 174.900 0.180 0.000 0.977 110 G CA 0.905 46.102 45.100 0.163 0.000 0.659 110 G HN 0.659 nan 8.290 nan 0.000 0.533 111 T N -2.627 112.039 114.554 0.187 0.000 3.415 111 T HA 0.350 4.699 4.350 -0.002 0.000 0.282 111 T C 1.523 176.316 174.700 0.154 0.000 1.007 111 T CA 0.438 62.616 62.100 0.131 0.000 0.958 111 T CB -0.593 68.353 68.868 0.129 0.000 1.171 111 T HN 0.921 nan 8.240 nan 0.000 0.500 112 W N 1.470 122.819 121.300 0.082 0.000 2.331 112 W HA -0.134 4.525 4.660 -0.002 0.000 0.291 112 W C 0.748 177.331 176.519 0.107 0.000 1.214 112 W CA 0.724 58.117 57.345 0.080 0.000 1.228 112 W CB -0.753 28.735 29.460 0.047 0.000 1.135 112 W HN 0.413 nan 8.180 nan 0.000 0.537 113 Q N 0.659 120.091 119.800 -0.614 0.000 2.515 113 Q HA -0.024 4.315 4.340 -0.002 0.000 0.212 113 Q C 1.411 177.395 176.000 -0.026 0.000 0.970 113 Q CA 0.811 56.290 55.803 -0.541 0.000 0.941 113 Q CB 0.042 28.327 28.738 -0.756 0.000 0.998 113 Q HN 0.144 nan 8.270 nan 0.000 0.518 114 S N -0.020 115.764 115.700 0.139 0.000 2.568 114 S HA -0.003 4.466 4.470 -0.002 0.000 0.232 114 S C 0.587 175.505 174.600 0.531 0.000 0.975 114 S CA -0.130 58.342 58.200 0.452 0.000 0.949 114 S CB 0.307 63.758 63.200 0.419 0.000 0.829 114 S HN 0.295 nan 8.310 nan 0.000 0.479 115 D N 1.860 122.464 120.400 0.340 0.000 2.312 115 D HA 0.059 4.698 4.640 -0.002 0.000 0.211 115 D C 1.397 177.866 176.300 0.281 0.000 0.964 115 D CA 1.060 55.244 54.000 0.307 0.000 0.877 115 D CB -0.150 40.791 40.800 0.235 0.000 0.924 115 D HN 0.441 nan 8.370 nan 0.000 0.515 116 G N -0.067 108.894 108.800 0.269 0.000 2.182 116 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.248 116 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.248 116 G C -0.079 174.797 174.900 -0.040 0.000 1.042 116 G CA 0.308 45.500 45.100 0.153 0.000 0.775 116 G HN 0.291 nan 8.290 nan 0.000 0.501 117 V N 1.886 121.726 119.914 -0.123 0.000 2.357 117 V HA 0.497 4.616 4.120 -0.002 0.000 0.284 117 V C -1.456 174.515 176.094 -0.204 0.000 1.018 117 V CA -1.798 60.335 62.300 -0.278 0.000 0.841 117 V CB 1.827 33.412 31.823 -0.397 0.000 0.991 117 V HN 0.244 nan 8.190 nan 0.000 0.437 118 P HA 0.150 nan 4.420 nan 0.000 0.271 118 P C 0.029 177.089 177.300 -0.401 0.000 1.216 118 P CA 0.453 63.303 63.100 -0.417 0.000 0.776 118 P CB 0.286 31.687 31.700 -0.498 0.000 0.881 119 H N 0.699 119.731 119.070 -0.063 0.000 3.211 119 H HA -0.206 4.349 4.556 -0.002 0.000 0.240 119 H C 0.702 176.005 175.328 -0.041 0.000 1.148 119 H CA 1.335 57.352 56.048 -0.052 0.000 1.160 119 H CB -2.235 27.511 29.762 -0.028 0.000 1.232 119 H HN 0.649 nan 8.280 nan 0.000 0.321 120 A N -0.435 122.392 122.820 0.011 0.000 1.817 120 A HA 0.174 4.493 4.320 -0.002 0.000 0.204 120 A C 1.946 179.625 177.584 0.159 0.000 1.741 120 A CA 0.997 53.067 52.037 0.054 0.000 1.196 120 A CB 0.217 19.217 19.000 0.001 0.000 1.211 120 A HN 0.459 nan 8.150 nan 0.000 0.450 121 T N -2.196 112.407 114.554 0.081 0.000 2.975 121 T HA 0.396 4.745 4.350 -0.002 0.000 0.261 121 T C 0.289 174.939 174.700 -0.083 0.000 0.984 121 T CA 0.666 62.828 62.100 0.105 0.000 0.911 121 T CB -0.064 68.891 68.868 0.146 0.000 1.127 121 T HN 0.793 nan 8.240 nan 0.000 0.514 122 Q N -0.377 119.346 119.800 -0.129 0.000 2.633 122 Q HA 0.355 4.694 4.340 -0.002 0.000 0.289 122 Q C -1.681 174.160 176.000 -0.265 0.000 0.940 122 Q CA -1.140 54.555 55.803 -0.181 0.000 0.785 122 Q CB 0.494 29.081 28.738 -0.252 0.000 1.467 122 Q HN 0.243 nan 8.270 nan 0.000 0.401 123 H N 0.368 119.383 119.070 -0.092 0.000 2.732 123 H HA 0.398 4.953 4.556 -0.002 0.000 0.351 123 H C 0.116 175.319 175.328 -0.208 0.000 1.090 123 H CA 0.655 56.634 56.048 -0.116 0.000 1.431 123 H CB 1.249 30.995 29.762 -0.026 0.000 1.447 123 H HN 0.743 nan 8.280 nan 0.000 0.582 124 A N 3.604 126.355 122.820 -0.115 0.000 2.507 124 A HA 0.085 4.404 4.320 -0.002 0.000 0.235 124 A C 0.649 178.190 177.584 -0.071 0.000 1.070 124 A CA -0.283 51.670 52.037 -0.140 0.000 0.768 124 A CB -0.270 18.651 19.000 -0.132 0.000 1.011 124 A HN 0.695 nan 8.150 nan 0.000 0.502 125 I N 2.358 122.892 120.570 -0.059 0.000 2.406 125 I HA 0.071 4.240 4.170 -0.002 0.000 0.293 125 I C 0.364 176.500 176.117 0.031 0.000 1.101 125 I CA -0.121 61.195 61.300 0.027 0.000 1.334 125 I CB 0.084 38.150 38.000 0.109 0.000 1.421 125 I HN 0.566 nan 8.210 nan 0.000 0.513 126 E N 8.059 128.274 120.200 0.026 0.000 2.374 126 E HA 0.248 4.597 4.350 -0.002 0.000 0.260 126 E C -2.206 174.405 176.600 0.018 0.000 1.101 126 E CA -2.073 54.328 56.400 0.001 0.000 0.907 126 E CB 0.182 29.880 29.700 -0.003 0.000 1.014 126 E HN 0.247 nan 8.360 nan 0.000 0.427 127 P HA -0.017 nan 4.420 nan 0.000 0.262 127 P C 0.679 177.996 177.300 0.028 0.000 1.182 127 P CA 1.257 64.364 63.100 0.011 0.000 0.761 127 P CB 0.321 32.013 31.700 -0.014 0.000 0.795 128 G N 1.976 110.803 108.800 0.046 0.000 2.241 128 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.244 128 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.244 128 G C 0.045 174.979 174.900 0.056 0.000 0.998 128 G CA -0.190 44.937 45.100 0.045 0.000 0.621 128 G HN 0.499 nan 8.290 nan 0.000 0.519 129 D N 0.761 121.202 120.400 0.068 0.000 2.294 129 D HA 0.622 5.260 4.640 -0.002 0.000 0.250 129 D C 0.157 176.527 176.300 0.116 0.000 1.058 129 D CA 0.431 54.479 54.000 0.081 0.000 0.950 129 D CB 1.277 42.125 40.800 0.081 0.000 1.158 129 D HN 0.073 nan 8.370 nan 0.000 0.453 130 T N 1.164 115.786 114.554 0.113 0.000 2.824 130 T HA 0.434 4.782 4.350 -0.002 0.000 0.282 130 T C -0.814 173.981 174.700 0.157 0.000 0.993 130 T CA -0.506 61.675 62.100 0.136 0.000 0.967 130 T CB 0.604 69.523 68.868 0.085 0.000 0.960 130 T HN 0.158 nan 8.240 nan 0.000 0.441 131 F N 2.077 122.041 119.950 0.023 0.000 2.520 131 F HA 0.569 5.095 4.527 -0.002 0.000 0.322 131 F C -0.173 175.561 175.800 -0.111 0.000 1.103 131 F CA -0.452 57.501 58.000 -0.078 0.000 0.926 131 F CB 1.803 40.734 39.000 -0.115 0.000 1.154 131 F HN 0.394 nan 8.300 nan 0.000 0.453 132 T N 5.441 119.659 114.554 -0.561 0.000 2.758 132 T HA 0.367 4.716 4.350 -0.002 0.000 0.285 132 T C -1.248 173.226 174.700 -0.378 0.000 0.981 132 T CA -0.160 61.759 62.100 -0.302 0.000 0.965 132 T CB 0.253 68.967 68.868 -0.257 0.000 0.927 132 T HN 0.320 nan 8.240 nan 0.000 0.448 133 Y N 2.216 122.614 120.300 0.163 0.000 2.323 133 Y HA 0.495 5.043 4.550 -0.002 0.000 0.331 133 Y C 0.810 176.713 175.900 0.005 0.000 1.092 133 Y CA -0.702 57.542 58.100 0.240 0.000 1.150 133 Y CB 1.147 39.927 38.460 0.534 0.000 1.200 133 Y HN 0.319 nan 8.280 nan 0.000 0.472 134 K N 5.058 125.541 120.400 0.139 0.000 2.545 134 K HA 0.520 4.839 4.320 -0.002 0.000 0.252 134 K C -1.656 174.965 176.600 0.034 0.000 0.948 134 K CA -0.593 55.648 56.287 -0.078 0.000 0.827 134 K CB 1.418 33.854 32.500 -0.108 0.000 1.128 134 K HN 0.582 nan 8.250 nan 0.000 0.429 135 F N -0.516 119.332 119.950 -0.170 0.000 2.654 135 F HA 0.500 5.026 4.527 -0.002 0.000 0.308 135 F C -0.902 174.813 175.800 -0.142 0.000 1.108 135 F CA -1.349 56.563 58.000 -0.146 0.000 0.957 135 F CB 1.105 39.992 39.000 -0.189 0.000 1.309 135 F HN 0.095 nan 8.300 nan 0.000 0.446 136 K N 1.778 122.229 120.400 0.085 0.000 2.249 136 K HA 0.700 5.019 4.320 -0.002 0.000 0.280 136 K C -0.353 176.335 176.600 0.147 0.000 1.033 136 K CA -0.481 55.822 56.287 0.027 0.000 0.946 136 K CB 1.293 33.813 32.500 0.032 0.000 1.005 136 K HN 0.959 nan 8.250 nan 0.000 0.469 137 A N 5.326 128.187 122.820 0.068 0.000 2.544 137 A HA 0.157 4.475 4.320 -0.002 0.000 0.301 137 A C -0.848 176.787 177.584 0.085 0.000 1.368 137 A CA -0.012 52.101 52.037 0.126 0.000 1.045 137 A CB -0.447 18.593 19.000 0.066 0.000 1.129 137 A HN 0.826 nan 8.150 nan 0.000 0.540 138 E N 2.505 122.763 120.200 0.097 0.000 2.378 138 E HA 0.511 4.860 4.350 -0.002 0.000 0.283 138 E C -3.304 173.331 176.600 0.058 0.000 0.979 138 E CA -1.905 54.531 56.400 0.060 0.000 0.795 138 E CB 1.579 31.316 29.700 0.061 0.000 1.221 138 E HN 0.321 nan 8.360 nan 0.000 0.428 139 P HA 0.231 nan 4.420 nan 0.000 0.289 139 P C -0.425 176.830 177.300 -0.075 0.000 1.299 139 P CA -0.355 62.718 63.100 -0.045 0.000 0.766 139 P CB 0.489 32.092 31.700 -0.163 0.000 1.226 140 A N -0.991 121.770 122.820 -0.098 0.000 2.332 140 A HA 0.630 4.949 4.320 -0.002 0.000 0.258 140 A C 0.649 178.148 177.584 -0.142 0.000 1.087 140 A CA 0.617 52.606 52.037 -0.079 0.000 0.802 140 A CB -0.885 18.087 19.000 -0.047 0.000 1.042 140 A HN 0.916 nan 8.150 nan 0.000 0.489 141 G N -0.988 107.748 108.800 -0.106 0.000 2.334 141 G HA2 0.293 4.252 3.960 -0.002 0.000 0.315 141 G HA3 0.293 4.252 3.960 -0.002 0.000 0.315 141 G C -0.457 174.395 174.900 -0.081 0.000 1.284 141 G CA -0.285 44.727 45.100 -0.147 0.000 0.985 141 G HN 1.081 nan 8.290 nan 0.000 0.504 142 T N 2.566 117.067 114.554 -0.089 0.000 2.775 142 T HA 0.513 4.862 4.350 -0.002 0.000 0.287 142 T C 0.689 175.419 174.700 0.050 0.000 0.909 142 T CA 0.168 62.250 62.100 -0.030 0.000 1.081 142 T CB 0.036 68.868 68.868 -0.058 0.000 0.891 142 T HN 0.469 nan 8.240 nan 0.000 0.544 143 M N 2.500 122.174 119.600 0.124 0.000 2.852 143 M HA 0.683 5.161 4.480 -0.002 0.000 0.301 143 M C -0.500 176.034 176.300 0.389 0.000 1.229 143 M CA -1.152 54.299 55.300 0.252 0.000 0.832 143 M CB 1.566 34.291 32.600 0.208 0.000 1.726 143 M HN 0.739 nan 8.290 nan 0.000 0.497 144 W N 0.839 122.192 121.300 0.088 0.000 2.988 144 W HA 0.683 5.342 4.660 -0.002 0.000 0.355 144 W C -2.522 174.093 176.519 0.160 0.000 1.233 144 W CA -1.508 55.897 57.345 0.100 0.000 1.176 144 W CB 0.008 29.464 29.460 -0.007 0.000 1.477 144 W HN 0.750 nan 8.180 nan 0.000 0.582 145 Y N 0.261 120.524 120.300 -0.062 0.000 2.524 145 Y HA 0.786 5.335 4.550 -0.002 0.000 0.347 145 Y C -0.877 174.804 175.900 -0.366 0.000 1.005 145 Y CA -1.319 56.471 58.100 -0.517 0.000 1.025 145 Y CB 1.577 39.640 38.460 -0.661 0.000 1.275 145 Y HN 0.752 nan 8.280 nan 0.000 0.460 146 H N -0.184 118.638 119.070 -0.414 0.000 3.014 146 H HA 0.507 5.061 4.556 -0.002 0.000 0.337 146 H C -1.394 173.908 175.328 -0.042 0.000 1.320 146 H CA -1.509 54.447 56.048 -0.154 0.000 1.128 146 H CB 0.751 30.370 29.762 -0.237 0.000 1.862 146 H HN 1.124 nan 8.280 nan 0.000 0.536 147 C N 1.398 120.910 119.300 0.353 0.000 2.689 147 C HA 0.128 4.587 4.460 -0.002 0.000 0.409 147 C C 0.866 176.033 174.990 0.295 0.000 1.293 147 C CA 0.199 59.411 59.018 0.323 0.000 2.136 147 C CB -0.548 27.439 27.740 0.412 0.000 2.719 147 C HN 0.994 nan 8.230 nan 0.000 0.644 148 H N 2.393 121.545 119.070 0.136 0.000 2.581 148 H HA 0.319 4.873 4.556 -0.002 0.000 0.275 148 H C -0.305 175.038 175.328 0.025 0.000 1.126 148 H CA 0.191 56.290 56.048 0.084 0.000 1.097 148 H CB 0.437 30.180 29.762 -0.031 0.000 1.626 148 H HN 0.449 nan 8.280 nan 0.000 0.565 149 V N 2.211 122.198 119.914 0.121 0.000 2.465 149 V HA 0.056 4.175 4.120 -0.002 0.000 0.279 149 V C 0.363 176.303 176.094 -0.255 0.000 1.045 149 V CA -0.816 61.452 62.300 -0.053 0.000 0.938 149 V CB 1.200 32.961 31.823 -0.104 0.000 0.986 149 V HN 0.514 nan 8.190 nan 0.000 0.467 150 N N 2.209 120.791 118.700 -0.196 0.000 2.698 150 N HA -0.165 4.574 4.740 -0.002 0.000 0.258 150 N C 1.085 176.527 175.510 -0.113 0.000 0.978 150 N CA 1.031 53.958 53.050 -0.204 0.000 0.777 150 N CB -0.875 37.413 38.487 -0.333 0.000 0.907 150 N HN 0.843 nan 8.380 nan 0.000 0.543 151 V N -1.156 118.738 119.914 -0.032 0.000 2.490 151 V HA -0.316 3.803 4.120 -0.002 0.000 0.250 151 V C 2.240 178.359 176.094 0.042 0.000 1.061 151 V CA 2.004 64.311 62.300 0.012 0.000 1.064 151 V CB -0.285 31.495 31.823 -0.071 0.000 0.670 151 V HN 0.576 nan 8.190 nan 0.000 0.461 152 N N 1.002 119.721 118.700 0.031 0.000 2.258 152 N HA -0.296 4.443 4.740 -0.002 0.000 0.187 152 N C 1.796 177.337 175.510 0.052 0.000 1.012 152 N CA 2.297 55.375 53.050 0.046 0.000 0.870 152 N CB -0.260 38.247 38.487 0.034 0.000 0.977 152 N HN 0.837 nan 8.380 nan 0.000 0.434 153 E N -0.239 120.010 120.200 0.082 0.000 2.207 153 E HA -0.019 4.330 4.350 -0.002 0.000 0.197 153 E C 1.757 178.493 176.600 0.227 0.000 0.914 153 E CA -0.113 56.365 56.400 0.130 0.000 0.914 153 E CB -0.024 29.774 29.700 0.163 0.000 0.893 153 E HN 0.446 nan 8.360 nan 0.000 0.479 154 H N -0.086 119.052 119.070 0.114 0.000 2.353 154 H HA -0.080 4.475 4.556 -0.002 0.000 0.300 154 H C 2.243 177.642 175.328 0.119 0.000 1.090 154 H CA 1.440 57.595 56.048 0.179 0.000 1.327 154 H CB 0.546 30.473 29.762 0.276 0.000 1.383 154 H HN 0.073 nan 8.280 nan 0.000 0.508 155 V N 0.208 120.267 119.914 0.241 0.000 2.331 155 V HA -0.165 3.953 4.120 -0.002 0.000 0.242 155 V C 2.423 178.597 176.094 0.133 0.000 1.034 155 V CA 1.785 64.223 62.300 0.231 0.000 1.027 155 V CB -0.569 31.304 31.823 0.083 0.000 0.667 155 V HN 0.440 nan 8.190 nan 0.000 0.457 156 T N 1.616 116.180 114.554 0.017 0.000 2.665 156 T HA -0.220 4.129 4.350 -0.002 0.000 0.268 156 T C 1.409 175.920 174.700 -0.314 0.000 1.035 156 T CA 2.477 64.518 62.100 -0.099 0.000 1.151 156 T CB -0.271 68.612 68.868 0.026 0.000 0.862 156 T HN 0.661 nan 8.240 nan 0.000 0.438 157 M N -2.127 117.356 119.600 -0.196 0.000 2.414 157 M HA 0.463 4.942 4.480 -0.002 0.000 0.393 157 M C 0.498 176.775 176.300 -0.038 0.000 1.055 157 M CA -0.154 54.985 55.300 -0.269 0.000 0.937 157 M CB 1.031 33.680 32.600 0.082 0.000 1.631 157 M HN -0.155 nan 8.290 nan 0.000 0.567 158 R N 1.342 121.784 120.500 -0.097 0.000 2.543 158 R HA 0.376 4.714 4.340 -0.002 0.000 0.323 158 R C 0.856 177.020 176.300 -0.226 0.000 1.002 158 R CA 0.411 56.383 56.100 -0.213 0.000 1.106 158 R CB 0.681 30.639 30.300 -0.569 0.000 1.280 158 R HN 0.696 nan 8.270 nan 0.000 0.549 159 G N 2.007 110.681 108.800 -0.211 0.000 2.225 159 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.267 159 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.267 159 G C 0.364 174.698 174.900 -0.943 0.000 1.024 159 G CA 0.322 45.037 45.100 -0.641 0.000 0.784 159 G HN 0.268 nan 8.290 nan 0.000 0.507 160 M N 0.748 120.052 119.600 -0.494 0.000 3.586 160 M HA 0.367 4.846 4.480 -0.002 0.000 0.225 160 M C 0.146 176.577 176.300 0.219 0.000 1.428 160 M CA 0.135 55.323 55.300 -0.187 0.000 1.613 160 M CB -0.560 32.025 32.600 -0.025 0.000 1.063 160 M HN 0.489 nan 8.290 nan 0.000 0.593 161 W N -0.413 121.019 121.300 0.221 0.000 3.419 161 W HA 0.761 5.420 4.660 -0.002 0.000 0.298 161 W C -1.033 175.399 176.519 -0.146 0.000 1.260 161 W CA -1.220 56.168 57.345 0.072 0.000 1.199 161 W CB 0.579 30.196 29.460 0.261 0.000 1.349 161 W HN 0.333 nan 8.180 nan 0.000 0.557 162 G N 1.393 110.073 108.800 -0.199 0.000 2.649 162 G HA2 0.775 4.734 3.960 -0.002 0.000 0.290 162 G HA3 0.775 4.734 3.960 -0.002 0.000 0.290 162 G C -3.442 171.361 174.900 -0.162 0.000 1.426 162 G CA -1.293 43.644 45.100 -0.272 0.000 0.794 162 G HN 0.161 nan 8.290 nan 0.000 0.483 163 P HA 0.496 nan 4.420 nan 0.000 0.292 163 P C -1.091 176.379 177.300 0.282 0.000 1.283 163 P CA -0.650 62.557 63.100 0.179 0.000 0.835 163 P CB 2.236 33.999 31.700 0.106 0.000 1.017 164 L N 4.787 126.198 121.223 0.314 0.000 2.353 164 L HA 0.417 4.756 4.340 -0.002 0.000 0.270 164 L C -1.086 175.892 176.870 0.179 0.000 1.003 164 L CA -0.582 54.436 54.840 0.296 0.000 0.862 164 L CB 0.284 42.579 42.059 0.393 0.000 1.221 164 L HN 0.143 nan 8.230 nan 0.000 0.430 165 I N 6.383 127.029 120.570 0.126 0.000 2.307 165 I HA 0.307 4.476 4.170 -0.002 0.000 0.289 165 I C -0.213 176.017 176.117 0.188 0.000 1.021 165 I CA -0.492 60.861 61.300 0.089 0.000 1.224 165 I CB 1.406 39.357 38.000 -0.082 0.000 1.376 165 I HN 0.218 nan 8.210 nan 0.000 0.470 166 V N 6.418 126.400 119.914 0.113 0.000 2.328 166 V HA 0.255 4.374 4.120 -0.002 0.000 0.278 166 V C 0.508 176.637 176.094 0.060 0.000 1.021 166 V CA -0.857 61.499 62.300 0.093 0.000 0.838 166 V CB 1.127 32.986 31.823 0.061 0.000 0.999 166 V HN 0.555 nan 8.190 nan 0.000 0.447 167 E N 7.018 127.264 120.200 0.077 0.000 2.344 167 E HA 0.238 4.587 4.350 -0.002 0.000 0.270 167 E C -2.344 174.264 176.600 0.014 0.000 1.021 167 E CA -1.775 54.655 56.400 0.050 0.000 0.887 167 E CB 1.213 30.937 29.700 0.039 0.000 0.997 167 E HN 0.405 nan 8.360 nan 0.000 0.429 168 P HA 0.106 nan 4.420 nan 0.000 0.275 168 P C 0.363 177.674 177.300 0.017 0.000 1.228 168 P CA -0.229 62.879 63.100 0.013 0.000 0.786 168 P CB 1.136 32.852 31.700 0.026 0.000 0.927 169 K N 1.191 121.601 120.400 0.017 0.000 2.097 169 K HA -0.015 4.304 4.320 -0.002 0.000 0.205 169 K C 0.348 176.961 176.600 0.022 0.000 1.050 169 K CA 1.139 57.435 56.287 0.015 0.000 0.938 169 K CB -0.025 32.483 32.500 0.013 0.000 0.718 169 K HN 0.491 nan 8.250 nan 0.000 0.442 170 N N 1.675 120.395 118.700 0.032 0.000 2.746 170 N HA 0.238 4.977 4.740 -0.002 0.000 0.250 170 N C -2.758 172.785 175.510 0.055 0.000 1.146 170 N CA -1.106 51.968 53.050 0.040 0.000 0.828 170 N CB 1.595 40.105 38.487 0.039 0.000 1.158 170 N HN -0.038 nan 8.380 nan 0.000 0.519 171 P HA 0.146 nan 4.420 nan 0.000 0.269 171 P C 0.426 177.781 177.300 0.092 0.000 1.209 171 P CA -0.169 62.977 63.100 0.077 0.000 0.776 171 P CB 1.051 32.788 31.700 0.062 0.000 0.876 172 L N 4.401 125.704 121.223 0.134 0.000 2.464 172 L HA 0.112 4.451 4.340 -0.002 0.000 0.264 172 L C -1.066 175.866 176.870 0.104 0.000 1.199 172 L CA -1.507 53.406 54.840 0.121 0.000 0.818 172 L CB -0.048 42.100 42.059 0.149 0.000 1.102 172 L HN 0.313 nan 8.230 nan 0.000 0.473 173 P HA -0.218 nan 4.420 nan 0.000 0.216 173 P C 1.684 179.030 177.300 0.076 0.000 1.154 173 P CA 1.373 64.512 63.100 0.065 0.000 0.865 173 P CB 0.207 31.936 31.700 0.048 0.000 0.789 174 I N -0.195 120.428 120.570 0.089 0.000 2.208 174 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 174 I C 1.933 178.130 176.117 0.133 0.000 1.097 174 I CA 1.724 63.087 61.300 0.104 0.000 1.363 174 I CB -0.203 37.858 38.000 0.101 0.000 1.051 174 I HN -0.025 nan 8.210 nan 0.000 0.413 175 E N 0.478 120.778 120.200 0.167 0.000 2.153 175 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 175 E C 1.987 178.638 176.600 0.085 0.000 0.988 175 E CA 1.111 57.592 56.400 0.136 0.000 0.811 175 E CB -0.073 29.707 29.700 0.133 0.000 0.746 175 E HN 0.541 nan 8.360 nan 0.000 0.466 176 K N 0.340 120.787 120.400 0.078 0.000 2.288 176 K HA -0.064 4.255 4.320 -0.002 0.000 0.201 176 K C 2.282 178.915 176.600 0.055 0.000 1.048 176 K CA 1.446 57.769 56.287 0.059 0.000 0.956 176 K CB -0.061 32.471 32.500 0.053 0.000 0.746 176 K HN 0.189 nan 8.250 nan 0.000 0.461 177 T N -1.448 113.142 114.554 0.061 0.000 3.055 177 T HA 0.016 4.365 4.350 -0.002 0.000 0.265 177 T C 0.891 175.625 174.700 0.056 0.000 1.111 177 T CA -0.054 62.080 62.100 0.056 0.000 1.118 177 T CB -0.230 68.673 68.868 0.057 0.000 0.909 177 T HN -0.194 nan 8.240 nan 0.000 0.501 178 V N 3.571 123.521 119.914 0.061 0.000 2.529 178 V HA 0.193 4.312 4.120 -0.002 0.000 0.292 178 V C 1.899 178.024 176.094 0.051 0.000 1.028 178 V CA 0.736 63.072 62.300 0.059 0.000 1.074 178 V CB 0.754 32.613 31.823 0.059 0.000 0.958 178 V HN 0.733 nan 8.190 nan 0.000 0.481 179 T N 1.500 116.087 114.554 0.054 0.000 3.023 179 T HA 0.255 4.604 4.350 -0.002 0.000 0.249 179 T C 0.459 175.189 174.700 0.050 0.000 1.050 179 T CA 0.045 62.174 62.100 0.048 0.000 1.088 179 T CB 0.269 69.165 68.868 0.047 0.000 0.946 179 T HN 0.559 nan 8.240 nan 0.000 0.480 180 K N 0.960 121.406 120.400 0.076 0.000 2.501 180 K HA 0.535 4.854 4.320 -0.002 0.000 0.252 180 K C -2.071 174.587 176.600 0.096 0.000 0.934 180 K CA -0.771 55.561 56.287 0.074 0.000 0.797 180 K CB 2.253 34.873 32.500 0.201 0.000 1.270 180 K HN -0.047 nan 8.250 nan 0.000 0.431 181 D N 1.759 122.113 120.400 -0.076 0.000 2.502 181 D HA 0.354 4.993 4.640 -0.002 0.000 0.249 181 D C -1.487 174.706 176.300 -0.179 0.000 1.092 181 D CA -0.255 53.728 54.000 -0.029 0.000 0.839 181 D CB 0.947 41.712 40.800 -0.058 0.000 1.264 181 D HN 0.346 nan 8.370 nan 0.000 0.511 182 Y N 1.941 122.252 120.300 0.018 0.000 2.425 182 Y HA 0.501 5.050 4.550 -0.002 0.000 0.344 182 Y C 0.104 176.039 175.900 0.059 0.000 0.969 182 Y CA -0.928 57.204 58.100 0.054 0.000 1.052 182 Y CB 1.925 40.349 38.460 -0.061 0.000 1.215 182 Y HN 0.175 nan 8.280 nan 0.000 0.451 183 I N 5.027 125.765 120.570 0.280 0.000 2.339 183 I HA 0.333 4.502 4.170 -0.002 0.000 0.290 183 I C -1.033 175.228 176.117 0.241 0.000 0.994 183 I CA -0.543 60.877 61.300 0.199 0.000 1.191 183 I CB 0.964 39.084 38.000 0.200 0.000 1.343 183 I HN 0.349 nan 8.210 nan 0.000 0.458 184 L N 7.184 128.485 121.223 0.131 0.000 2.345 184 L HA 0.547 4.886 4.340 -0.002 0.000 0.274 184 L C -0.588 176.257 176.870 -0.043 0.000 0.999 184 L CA -0.469 54.441 54.840 0.117 0.000 0.849 184 L CB 1.196 43.315 42.059 0.101 0.000 1.220 184 L HN 0.579 nan 8.230 nan 0.000 0.422 185 M N 5.135 124.678 119.600 -0.095 0.000 2.113 185 M HA 0.474 4.953 4.480 -0.002 0.000 0.352 185 M C -0.643 175.452 176.300 -0.343 0.000 1.170 185 M CA -0.353 54.773 55.300 -0.291 0.000 1.053 185 M CB 1.709 34.130 32.600 -0.299 0.000 1.601 185 M HN 0.431 nan 8.290 nan 0.000 0.459 186 L N 2.486 123.437 121.223 -0.452 0.000 2.282 186 L HA 0.578 4.917 4.340 -0.002 0.000 0.288 186 L C -0.107 176.460 176.870 -0.505 0.000 1.033 186 L CA -0.324 54.236 54.840 -0.467 0.000 0.807 186 L CB 1.451 43.097 42.059 -0.687 0.000 1.209 186 L HN 0.668 nan 8.230 nan 0.000 0.423 187 S N 1.176 116.685 115.700 -0.317 0.000 2.569 187 S HA 0.530 4.998 4.470 -0.002 0.000 0.280 187 S C -1.424 173.091 174.600 -0.142 0.000 1.111 187 S CA -0.912 57.087 58.200 -0.335 0.000 0.887 187 S CB 2.204 65.175 63.200 -0.381 0.000 1.095 187 S HN 0.506 nan 8.310 nan 0.000 0.476 188 D N 0.960 121.172 120.400 -0.315 0.000 2.505 188 D HA 0.420 5.059 4.640 -0.002 0.000 0.249 188 D C -1.393 174.805 176.300 -0.170 0.000 1.082 188 D CA -0.246 53.652 54.000 -0.169 0.000 0.839 188 D CB 1.389 41.953 40.800 -0.395 0.000 1.317 188 D HN 0.369 nan 8.370 nan 0.000 0.497 189 W N 0.666 121.953 121.300 -0.022 0.000 2.761 189 W HA 0.481 5.140 4.660 -0.002 0.000 0.340 189 W C -0.478 176.042 176.519 0.002 0.000 1.072 189 W CA -0.956 56.350 57.345 -0.065 0.000 1.215 189 W CB 1.453 30.746 29.460 -0.278 0.000 1.420 189 W HN -0.023 nan 8.180 nan 0.000 0.519 190 V N 2.685 122.745 119.914 0.243 0.000 2.293 190 V HA 0.077 4.195 4.120 -0.002 0.000 0.275 190 V C 0.946 177.285 176.094 0.409 0.000 1.021 190 V CA -0.345 62.041 62.300 0.144 0.000 0.815 190 V CB 0.679 32.470 31.823 -0.053 0.000 1.025 190 V HN 0.787 nan 8.190 nan 0.000 0.448 191 S N 2.867 118.774 115.700 0.345 0.000 2.447 191 S HA -0.157 4.312 4.470 -0.002 0.000 0.233 191 S C 2.067 176.637 174.600 -0.049 0.000 1.006 191 S CA 1.270 59.617 58.200 0.245 0.000 0.957 191 S CB -0.288 63.064 63.200 0.253 0.000 0.773 191 S HN 0.931 nan 8.310 nan 0.000 0.507 192 S N 0.091 115.699 115.700 -0.154 0.000 2.442 192 S HA -0.053 4.416 4.470 -0.002 0.000 0.236 192 S C 1.038 175.301 174.600 -0.562 0.000 1.007 192 S CA 0.508 58.451 58.200 -0.429 0.000 0.965 192 S CB -0.950 61.876 63.200 -0.623 0.000 0.773 192 S HN 0.861 nan 8.310 nan 0.000 0.504 193 W N 0.855 122.120 121.300 -0.059 0.000 3.132 193 W HA 0.665 5.323 4.660 -0.002 0.000 0.364 193 W C 2.240 178.572 176.519 -0.312 0.000 1.129 193 W CA -0.391 56.899 57.345 -0.091 0.000 1.815 193 W CB -0.021 29.452 29.460 0.022 0.000 1.099 193 W HN 0.315 nan 8.180 nan 0.000 0.605 194 A N 1.506 124.010 122.820 -0.526 0.000 1.903 194 A HA -0.243 4.076 4.320 -0.002 0.000 0.219 194 A C 1.605 178.811 177.584 -0.630 0.000 1.191 194 A CA 1.805 53.011 52.037 -1.386 0.000 0.638 194 A CB -0.524 17.812 19.000 -1.106 0.000 0.823 194 A HN 0.263 nan 8.150 nan 0.000 0.451 195 N N -0.430 118.097 118.700 -0.288 0.000 2.389 195 N HA 0.174 4.912 4.740 -0.002 0.000 0.260 195 N C -0.792 174.699 175.510 -0.031 0.000 1.191 195 N CA 0.113 53.100 53.050 -0.104 0.000 0.885 195 N CB 0.654 39.092 38.487 -0.081 0.000 1.162 195 N HN 0.455 nan 8.380 nan 0.000 0.512 196 K N 1.566 121.963 120.400 -0.004 0.000 2.877 196 K HA 0.253 4.572 4.320 -0.002 0.000 0.176 196 K C -2.606 174.008 176.600 0.023 0.000 1.075 196 K CA -1.364 54.969 56.287 0.078 0.000 0.939 196 K CB 1.583 34.253 32.500 0.283 0.000 1.237 196 K HN 0.035 nan 8.250 nan 0.000 0.607 197 P HA -0.046 nan 4.420 nan 0.000 0.265 197 P C 0.745 178.086 177.300 0.069 0.000 1.193 197 P CA 0.987 64.028 63.100 -0.097 0.000 0.765 197 P CB 1.017 32.501 31.700 -0.361 0.000 0.823 198 G N 1.733 110.638 108.800 0.175 0.000 2.176 198 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.253 198 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.253 198 G C -0.134 174.769 174.900 0.005 0.000 0.979 198 G CA -0.084 45.084 45.100 0.112 0.000 0.641 198 G HN 0.600 nan 8.290 nan 0.000 0.530 199 E N -0.686 119.469 120.200 -0.076 0.000 2.336 199 E HA 0.627 4.976 4.350 -0.002 0.000 0.267 199 E C 0.314 176.502 176.600 -0.686 0.000 0.906 199 E CA -0.315 55.876 56.400 -0.348 0.000 0.781 199 E CB 2.242 31.783 29.700 -0.266 0.000 1.261 199 E HN 1.495 nan 8.360 nan 0.000 0.436 200 G N -0.532 107.495 108.800 -1.288 0.000 2.440 200 G HA2 0.294 4.253 3.960 -0.002 0.000 0.684 200 G HA3 0.294 4.253 3.960 -0.002 0.000 0.684 200 G C 0.245 174.769 174.900 -0.627 0.000 1.309 200 G CA -0.040 44.078 45.100 -1.636 0.000 0.931 200 G HN 1.173 nan 8.290 nan 0.000 0.612 201 G N -1.231 107.354 108.800 -0.358 0.000 2.303 201 G HA2 0.260 4.218 3.960 -0.002 0.000 0.260 201 G HA3 0.260 4.218 3.960 -0.002 0.000 0.260 201 G C 0.246 175.127 174.900 -0.032 0.000 1.106 201 G CA 0.937 45.986 45.100 -0.085 0.000 0.900 201 G HN 2.295 nan 8.290 nan 0.000 0.495 202 I N -3.568 117.006 120.570 0.006 0.000 3.042 202 I HA 0.834 5.003 4.170 -0.002 0.000 0.310 202 I C -2.474 173.718 176.117 0.125 0.000 1.117 202 I CA -3.480 57.851 61.300 0.051 0.000 1.003 202 I CB 1.718 39.727 38.000 0.015 0.000 1.228 202 I HN -0.112 nan 8.210 nan 0.000 0.443 203 P HA 0.182 nan 4.420 nan 0.000 0.262 203 P C 0.702 178.086 177.300 0.139 0.000 1.182 203 P CA 1.206 64.380 63.100 0.123 0.000 0.761 203 P CB 0.580 32.336 31.700 0.092 0.000 0.795 204 G N 1.823 110.709 108.800 0.143 0.000 2.213 204 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.226 204 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.226 204 G C 0.021 175.008 174.900 0.145 0.000 0.992 204 G CA -0.379 44.801 45.100 0.134 0.000 0.632 204 G HN 0.511 nan 8.290 nan 0.000 0.511 205 D N 0.393 120.899 120.400 0.176 0.000 2.472 205 D HA 0.401 5.040 4.640 -0.002 0.000 0.237 205 D C 0.469 176.826 176.300 0.095 0.000 1.141 205 D CA 0.452 54.532 54.000 0.135 0.000 0.875 205 D CB 1.544 42.393 40.800 0.082 0.000 1.192 205 D HN 0.226 nan 8.370 nan 0.000 0.450 206 V N 4.057 123.991 119.914 0.033 0.000 2.313 206 V HA 0.236 4.355 4.120 -0.002 0.000 0.278 206 V C -0.057 176.085 176.094 0.080 0.000 1.017 206 V CA -0.740 61.627 62.300 0.112 0.000 0.823 206 V CB 0.253 32.132 31.823 0.093 0.000 1.010 206 V HN 0.323 nan 8.190 nan 0.000 0.443 207 F N 4.305 124.383 119.950 0.213 0.000 2.484 207 F HA 0.332 4.858 4.527 -0.002 0.000 0.360 207 F C 1.035 176.916 175.800 0.135 0.000 1.101 207 F CA 0.142 58.240 58.000 0.164 0.000 1.251 207 F CB 1.134 40.253 39.000 0.197 0.000 1.132 207 F HN 0.732 nan 8.300 nan 0.000 0.570 208 D N -0.145 120.325 120.400 0.115 0.000 2.430 208 D HA 0.068 4.707 4.640 -0.002 0.000 0.289 208 D C -0.825 175.243 176.300 -0.387 0.000 1.215 208 D CA 0.018 54.012 54.000 -0.011 0.000 0.838 208 D CB -0.417 40.405 40.800 0.037 0.000 1.290 208 D HN 0.332 nan 8.370 nan 0.000 0.521 209 Y N -0.141 119.934 120.300 -0.376 0.000 2.477 209 Y HA 0.589 5.138 4.550 -0.002 0.000 0.347 209 Y C -1.179 174.367 175.900 -0.590 0.000 0.981 209 Y CA -1.123 56.790 58.100 -0.312 0.000 1.033 209 Y CB 2.002 40.401 38.460 -0.101 0.000 1.245 209 Y HN -0.258 nan 8.280 nan 0.000 0.455 210 Y N 0.397 120.920 120.300 0.372 0.000 2.421 210 Y HA 0.616 5.165 4.550 -0.002 0.000 0.339 210 Y C -0.175 175.898 175.900 0.288 0.000 0.996 210 Y CA -1.200 57.072 58.100 0.287 0.000 1.046 210 Y CB 2.351 40.886 38.460 0.125 0.000 1.226 210 Y HN 0.540 nan 8.280 nan 0.000 0.445 211 T N 0.311 115.114 114.554 0.415 0.000 2.906 211 T HA 0.792 5.141 4.350 -0.002 0.000 0.295 211 T C -0.934 173.915 174.700 0.249 0.000 1.061 211 T CA -0.771 61.543 62.100 0.356 0.000 1.000 211 T CB 1.463 70.588 68.868 0.428 0.000 1.103 211 T HN 0.478 nan 8.240 nan 0.000 0.486 212 I N 2.776 123.519 120.570 0.288 0.000 2.339 212 I HA 0.323 4.492 4.170 -0.002 0.000 0.290 212 I C -0.184 176.079 176.117 0.245 0.000 0.994 212 I CA -0.858 60.593 61.300 0.251 0.000 1.191 212 I CB 0.855 39.091 38.000 0.394 0.000 1.343 212 I HN 0.722 nan 8.210 nan 0.000 0.458 213 N N 5.438 124.189 118.700 0.085 0.000 2.714 213 N HA -0.269 4.470 4.740 -0.002 0.000 0.252 213 N C 0.683 176.272 175.510 0.133 0.000 1.014 213 N CA 1.088 54.106 53.050 -0.053 0.000 0.735 213 N CB -0.836 37.294 38.487 -0.595 0.000 0.924 213 N HN 1.005 nan 8.380 nan 0.000 0.540 214 A N -2.974 120.068 122.820 0.371 0.000 2.899 214 A HA -0.289 4.030 4.320 -0.002 0.000 0.257 214 A C 0.186 177.879 177.584 0.182 0.000 1.335 214 A CA 1.681 53.920 52.037 0.337 0.000 0.924 214 A CB -0.822 18.314 19.000 0.227 0.000 1.105 214 A HN 0.319 nan 8.150 nan 0.000 0.765 215 K N 0.298 120.880 120.400 0.303 0.000 2.316 215 K HA 0.706 5.025 4.320 -0.002 0.000 0.251 215 K C -0.333 176.421 176.600 0.256 0.000 0.934 215 K CA -0.346 56.084 56.287 0.238 0.000 0.802 215 K CB 1.870 34.527 32.500 0.261 0.000 1.171 215 K HN 0.261 nan 8.250 nan 0.000 0.426 216 S N 1.323 117.140 115.700 0.194 0.000 2.578 216 S HA 0.365 4.834 4.470 -0.002 0.000 0.283 216 S C -0.180 174.584 174.600 0.274 0.000 1.195 216 S CA -0.723 57.639 58.200 0.271 0.000 1.050 216 S CB 0.480 63.851 63.200 0.286 0.000 1.012 216 S HN 0.470 nan 8.310 nan 0.000 0.511 217 F N 4.864 124.933 119.950 0.198 0.000 2.602 217 F HA 0.173 4.699 4.527 -0.002 0.000 0.367 217 F C -1.477 174.405 175.800 0.138 0.000 1.126 217 F CA -1.383 56.726 58.000 0.182 0.000 1.321 217 F CB 0.771 39.840 39.000 0.114 0.000 1.094 217 F HN 0.358 nan 8.300 nan 0.000 0.594 218 P HA 0.029 nan 4.420 nan 0.000 0.256 218 P C -0.293 176.893 177.300 -0.190 0.000 1.384 218 P CA 0.585 63.088 63.100 -0.994 0.000 0.879 218 P CB 0.047 31.258 31.700 -0.814 0.000 1.403 219 E N -0.264 119.886 120.200 -0.083 0.000 2.476 219 E HA 0.044 4.392 4.350 -0.002 0.000 0.196 219 E C 0.725 177.192 176.600 -0.222 0.000 1.029 219 E CA 0.007 56.331 56.400 -0.126 0.000 0.896 219 E CB 0.199 29.839 29.700 -0.100 0.000 1.012 219 E HN 0.342 nan 8.360 nan 0.000 0.475 220 T N -0.959 113.571 114.554 -0.040 0.000 2.698 220 T HA 0.176 4.525 4.350 -0.002 0.000 0.295 220 T C 0.409 174.867 174.700 -0.404 0.000 1.007 220 T CA -0.656 61.336 62.100 -0.179 0.000 0.980 220 T CB 0.981 70.097 68.868 0.414 0.000 1.036 220 T HN -0.203 nan 8.240 nan 0.000 0.526 221 Q N 1.151 120.720 119.800 -0.384 0.000 2.365 221 Q HA 0.449 4.788 4.340 -0.002 0.000 0.269 221 Q C -2.619 173.550 176.000 0.282 0.000 1.061 221 Q CA -2.443 53.182 55.803 -0.297 0.000 0.816 221 Q CB 1.964 30.473 28.738 -0.381 0.000 1.325 221 Q HN 0.529 nan 8.270 nan 0.000 0.446 222 P HA 0.185 nan 4.420 nan 0.000 0.271 222 P C -0.286 177.313 177.300 0.499 0.000 1.218 222 P CA -0.061 63.338 63.100 0.498 0.000 0.780 222 P CB 0.808 32.768 31.700 0.433 0.000 0.901 223 I N 3.429 124.180 120.570 0.303 0.000 2.301 223 I HA 0.215 4.383 4.170 -0.002 0.000 0.292 223 I C 1.147 177.313 176.117 0.083 0.000 1.046 223 I CA -0.238 61.120 61.300 0.097 0.000 1.282 223 I CB 0.312 38.099 38.000 -0.354 0.000 1.409 223 I HN 0.099 nan 8.210 nan 0.000 0.484 224 R N 6.201 126.779 120.500 0.130 0.000 2.294 224 R HA 0.652 4.991 4.340 -0.002 0.000 0.319 224 R C -0.681 175.612 176.300 -0.012 0.000 0.984 224 R CA -0.551 55.553 56.100 0.005 0.000 0.861 224 R CB 1.819 32.028 30.300 -0.151 0.000 1.104 224 R HN 0.535 nan 8.270 nan 0.000 0.451 225 V N -0.634 119.213 119.914 -0.111 0.000 3.167 225 V HA 0.698 4.816 4.120 -0.002 0.000 0.310 225 V C -0.941 175.043 176.094 -0.184 0.000 1.207 225 V CA -1.123 61.068 62.300 -0.182 0.000 1.059 225 V CB 2.233 33.831 31.823 -0.376 0.000 1.079 225 V HN 0.817 nan 8.190 nan 0.000 0.446 226 K N 0.229 120.550 120.400 -0.131 0.000 2.444 226 K HA 0.580 4.898 4.320 -0.002 0.000 0.252 226 K C -0.823 175.816 176.600 0.066 0.000 0.993 226 K CA -0.962 55.327 56.287 0.004 0.000 0.847 226 K CB 2.535 35.066 32.500 0.052 0.000 1.340 226 K HN 0.728 nan 8.250 nan 0.000 0.446 227 K N 0.001 120.557 120.400 0.259 0.000 2.489 227 K HA 0.058 4.377 4.320 -0.002 0.000 0.278 227 K C 0.622 177.316 176.600 0.155 0.000 1.000 227 K CA 1.865 58.328 56.287 0.293 0.000 1.012 227 K CB -0.070 32.583 32.500 0.256 0.000 0.903 227 K HN 0.902 nan 8.250 nan 0.000 0.485 228 G N 2.950 111.835 108.800 0.143 0.000 2.234 228 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.235 228 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.235 228 G C -0.098 174.843 174.900 0.068 0.000 0.997 228 G CA 0.055 45.210 45.100 0.092 0.000 0.623 228 G HN 0.702 nan 8.290 nan 0.000 0.514 229 D N 0.162 120.593 120.400 0.052 0.000 2.382 229 D HA 0.460 5.099 4.640 -0.002 0.000 0.240 229 D C 0.251 176.570 176.300 0.032 0.000 1.146 229 D CA 0.491 54.508 54.000 0.028 0.000 0.897 229 D CB 1.670 42.462 40.800 -0.014 0.000 1.197 229 D HN 0.211 nan 8.370 nan 0.000 0.432 230 V N 3.603 123.539 119.914 0.037 0.000 2.482 230 V HA 0.309 4.427 4.120 -0.002 0.000 0.295 230 V C 0.203 176.324 176.094 0.046 0.000 1.026 230 V CA -0.780 61.542 62.300 0.038 0.000 0.856 230 V CB 1.368 33.221 31.823 0.049 0.000 1.001 230 V HN 0.355 nan 8.190 nan 0.000 0.424 231 I N 2.050 122.634 120.570 0.024 0.000 2.525 231 I HA 0.751 4.920 4.170 -0.002 0.000 0.301 231 I C -0.256 175.897 176.117 0.060 0.000 0.992 231 I CA -0.813 60.524 61.300 0.063 0.000 1.162 231 I CB 1.622 39.623 38.000 0.002 0.000 1.332 231 I HN 0.614 nan 8.210 nan 0.000 0.458 232 R N 6.419 126.988 120.500 0.115 0.000 2.337 232 R HA 0.579 4.918 4.340 -0.002 0.000 0.319 232 R C -1.650 174.716 176.300 0.110 0.000 0.954 232 R CA -0.651 55.504 56.100 0.090 0.000 0.840 232 R CB 1.192 31.532 30.300 0.068 0.000 1.164 232 R HN 0.799 nan 8.270 nan 0.000 0.472 233 L N 5.699 126.955 121.223 0.056 0.000 2.257 233 L HA 0.475 4.814 4.340 -0.002 0.000 0.290 233 L C 0.232 177.131 176.870 0.050 0.000 1.044 233 L CA -0.575 54.289 54.840 0.041 0.000 0.810 233 L CB 1.277 43.315 42.059 -0.036 0.000 1.193 233 L HN 0.483 nan 8.230 nan 0.000 0.425 234 R N 5.001 125.532 120.500 0.052 0.000 2.296 234 R HA 0.435 4.774 4.340 -0.002 0.000 0.327 234 R C -0.865 175.437 176.300 0.003 0.000 1.137 234 R CA -0.392 55.721 56.100 0.022 0.000 1.020 234 R CB 0.468 30.767 30.300 -0.001 0.000 1.110 234 R HN 0.544 nan 8.270 nan 0.000 0.499 235 L N 5.168 126.396 121.223 0.008 0.000 2.290 235 L HA 0.451 4.790 4.340 -0.002 0.000 0.284 235 L C 0.058 176.860 176.870 -0.113 0.000 1.078 235 L CA -0.384 54.440 54.840 -0.028 0.000 0.815 235 L CB 0.794 42.871 42.059 0.031 0.000 1.162 235 L HN 0.458 nan 8.230 nan 0.000 0.435 236 I N 2.245 122.671 120.570 -0.240 0.000 2.418 236 I HA 0.285 4.454 4.170 -0.002 0.000 0.287 236 I C 0.686 176.469 176.117 -0.557 0.000 1.008 236 I CA -0.419 60.595 61.300 -0.478 0.000 1.104 236 I CB 1.902 39.527 38.000 -0.625 0.000 1.264 236 I HN 0.655 nan 8.210 nan 0.000 0.438 237 G N 4.326 112.807 108.800 -0.531 0.000 2.865 237 G HA2 0.364 4.323 3.960 -0.002 0.000 0.292 237 G HA3 0.364 4.323 3.960 -0.002 0.000 0.292 237 G C 0.816 175.330 174.900 -0.644 0.000 0.800 237 G CA -0.073 44.792 45.100 -0.392 0.000 1.838 237 G HN 0.845 nan 8.290 nan 0.000 0.535 238 A N 1.735 124.063 122.820 -0.821 0.000 2.169 238 A HA 0.468 4.787 4.320 -0.002 0.000 0.212 238 A C 1.605 178.856 177.584 -0.556 0.000 1.153 238 A CA 0.850 52.309 52.037 -0.963 0.000 0.756 238 A CB 0.125 18.294 19.000 -1.384 0.000 0.813 238 A HN 0.711 nan 8.150 nan 0.000 0.471 239 G N -1.275 107.304 108.800 -0.367 0.000 2.568 239 G HA2 0.345 4.303 3.960 -0.002 0.000 0.293 239 G HA3 0.345 4.303 3.960 -0.002 0.000 0.293 239 G C 0.087 174.914 174.900 -0.121 0.000 1.347 239 G CA 0.378 45.342 45.100 -0.227 0.000 1.039 239 G HN 0.162 nan 8.290 nan 0.000 0.523 240 D N -2.273 118.051 120.400 -0.126 0.000 2.333 240 D HA 0.065 4.703 4.640 -0.002 0.000 0.208 240 D C 0.631 176.942 176.300 0.018 0.000 0.984 240 D CA 0.345 54.318 54.000 -0.045 0.000 0.873 240 D CB 0.089 40.880 40.800 -0.014 0.000 0.935 240 D HN 0.430 nan 8.370 nan 0.000 0.521 241 H N -0.816 118.072 119.070 -0.303 0.000 2.525 241 H HA 0.390 4.944 4.556 -0.002 0.000 0.340 241 H C -0.353 174.711 175.328 -0.440 0.000 1.168 241 H CA -1.423 54.412 56.048 -0.355 0.000 1.247 241 H CB 1.833 31.368 29.762 -0.378 0.000 1.568 241 H HN -0.236 nan 8.280 nan 0.000 0.536 242 V N 3.192 122.987 119.914 -0.198 0.000 2.715 242 V HA -0.006 4.113 4.120 -0.002 0.000 0.299 242 V C 0.318 176.231 176.094 -0.302 0.000 1.054 242 V CA 0.126 62.314 62.300 -0.187 0.000 1.077 242 V CB 0.258 32.021 31.823 -0.100 0.000 0.972 242 V HN 0.681 nan 8.190 nan 0.000 0.484 243 H N 2.461 121.584 119.070 0.089 0.000 2.622 243 H HA 0.688 5.243 4.556 -0.002 0.000 0.363 243 H C -0.228 175.124 175.328 0.040 0.000 1.151 243 H CA -0.633 55.483 56.048 0.112 0.000 1.184 243 H CB 2.180 31.993 29.762 0.085 0.000 1.643 243 H HN 0.687 nan 8.280 nan 0.000 0.531 244 A N 4.042 126.952 122.820 0.150 0.000 2.536 244 A HA 0.306 4.624 4.320 -0.002 0.000 0.329 244 A C -0.337 177.290 177.584 0.071 0.000 1.321 244 A CA -0.616 51.458 52.037 0.061 0.000 0.804 244 A CB -0.301 18.711 19.000 0.021 0.000 1.126 244 A HN 0.404 nan 8.150 nan 0.000 0.480 245 I N 3.098 123.695 120.570 0.045 0.000 2.363 245 I HA 0.150 4.319 4.170 -0.002 0.000 0.292 245 I C 0.179 176.312 176.117 0.027 0.000 1.075 245 I CA 0.135 61.450 61.300 0.025 0.000 1.333 245 I CB -0.001 38.004 38.000 0.008 0.000 1.415 245 I HN 0.685 nan 8.210 nan 0.000 0.502 246 H N 5.278 124.268 119.070 -0.132 0.000 2.466 246 H HA 0.520 5.075 4.556 -0.002 0.000 0.338 246 H C -0.890 174.418 175.328 -0.034 0.000 1.091 246 H CA -0.296 55.688 56.048 -0.108 0.000 1.207 246 H CB 1.238 30.933 29.762 -0.113 0.000 1.466 246 H HN 0.509 nan 8.280 nan 0.000 0.493 247 T N 5.703 119.990 114.554 -0.446 0.000 2.786 247 T HA 0.224 4.573 4.350 -0.002 0.000 0.283 247 T C -0.324 174.197 174.700 -0.300 0.000 0.992 247 T CA -0.669 61.262 62.100 -0.280 0.000 0.954 247 T CB 0.193 68.979 68.868 -0.137 0.000 0.934 247 T HN 0.624 nan 8.240 nan 0.000 0.440 248 H N 1.036 119.950 119.070 -0.259 0.000 2.707 248 H HA 0.342 4.897 4.556 -0.002 0.000 0.359 248 H C 1.500 176.715 175.328 -0.188 0.000 1.113 248 H CA 0.467 56.481 56.048 -0.056 0.000 1.422 248 H CB 0.772 30.709 29.762 0.292 0.000 1.443 248 H HN 1.035 nan 8.280 nan 0.000 0.591 249 G N 1.733 110.313 108.800 -0.367 0.000 2.189 249 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.267 249 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.267 249 G C 0.013 174.210 174.900 -1.172 0.000 0.975 249 G CA 0.291 44.645 45.100 -1.244 0.000 0.644 249 G HN 0.801 nan 8.290 nan 0.000 0.537 250 H N -1.247 117.553 119.070 -0.450 0.000 2.980 250 H HA 0.484 5.039 4.556 -0.002 0.000 0.367 250 H C -0.313 174.910 175.328 -0.173 0.000 1.206 250 H CA -0.875 54.999 56.048 -0.289 0.000 1.126 250 H CB 1.611 31.221 29.762 -0.254 0.000 1.838 250 H HN 0.107 nan 8.280 nan 0.000 0.552 251 I N 1.679 122.249 120.570 0.000 0.000 2.312 251 I HA 0.047 4.215 4.170 -0.002 0.000 0.291 251 I C 0.363 176.482 176.117 0.004 0.000 1.031 251 I CA -0.096 61.198 61.300 -0.010 0.000 1.293 251 I CB 0.825 38.815 38.000 -0.017 0.000 1.403 251 I HN 0.272 nan 8.210 nan 0.000 0.484 252 S N 6.360 122.055 115.700 -0.007 0.000 2.455 252 S HA 0.147 4.616 4.470 -0.002 0.000 0.278 252 S C -0.071 174.528 174.600 -0.002 0.000 1.216 252 S CA -0.511 57.683 58.200 -0.010 0.000 1.055 252 S CB 0.227 63.415 63.200 -0.020 0.000 0.939 252 S HN 0.490 nan 8.310 nan 0.000 0.494 253 Q N 2.804 122.612 119.800 0.013 0.000 2.430 253 Q HA 0.342 4.680 4.340 -0.002 0.000 0.245 253 Q C -0.640 175.387 176.000 0.046 0.000 1.021 253 Q CA -0.115 55.702 55.803 0.023 0.000 0.867 253 Q CB 0.738 29.495 28.738 0.032 0.000 1.210 253 Q HN 0.630 nan 8.270 nan 0.000 0.487 254 I N 2.027 122.619 120.570 0.035 0.000 2.389 254 I HA 0.055 4.224 4.170 -0.002 0.000 0.295 254 I C 0.844 177.016 176.117 0.092 0.000 1.117 254 I CA 0.106 61.451 61.300 0.075 0.000 1.317 254 I CB 0.653 38.667 38.000 0.022 0.000 1.431 254 I HN 0.711 nan 8.210 nan 0.000 0.521 255 A N 6.555 129.459 122.820 0.139 0.000 2.167 255 A HA 0.396 4.715 4.320 -0.002 0.000 0.208 255 A C 0.376 177.825 177.584 -0.224 0.000 1.198 255 A CA 0.446 52.481 52.037 -0.003 0.000 0.863 255 A CB 0.339 19.389 19.000 0.083 0.000 0.904 255 A HN 0.521 nan 8.150 nan 0.000 0.484 256 F N -0.576 119.449 119.950 0.125 0.000 2.578 256 F HA 0.510 5.036 4.527 -0.002 0.000 0.311 256 F C -0.183 175.675 175.800 0.097 0.000 1.094 256 F CA -0.819 57.246 58.000 0.108 0.000 0.923 256 F CB 2.020 41.060 39.000 0.067 0.000 1.230 256 F HN -0.086 nan 8.300 nan 0.000 0.450 257 K N 1.920 122.445 120.400 0.208 0.000 2.345 257 K HA 0.337 4.656 4.320 -0.002 0.000 0.255 257 K C -0.947 175.689 176.600 0.060 0.000 0.934 257 K CA -0.487 55.757 56.287 -0.072 0.000 0.801 257 K CB 1.206 33.655 32.500 -0.085 0.000 1.137 257 K HN 0.688 nan 8.250 nan 0.000 0.424 258 D N 3.301 123.668 120.400 -0.054 0.000 2.737 258 D HA -0.218 4.420 4.640 -0.002 0.000 0.233 258 D C 0.757 177.161 176.300 0.173 0.000 1.155 258 D CA 1.953 56.017 54.000 0.106 0.000 0.667 258 D CB -1.225 39.699 40.800 0.207 0.000 1.060 258 D HN 1.065 nan 8.370 nan 0.000 0.427 259 G N -1.699 107.157 108.800 0.093 0.000 2.299 259 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.237 259 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.237 259 G C 0.246 175.161 174.900 0.025 0.000 1.027 259 G CA 0.032 45.113 45.100 -0.032 0.000 0.619 259 G HN 0.379 nan 8.290 nan 0.000 0.513 260 F N 3.753 123.841 119.950 0.230 0.000 2.394 260 F HA 0.514 5.040 4.527 -0.002 0.000 0.340 260 F C -1.495 174.428 175.800 0.205 0.000 1.105 260 F CA -2.140 55.993 58.000 0.221 0.000 1.124 260 F CB 1.356 40.423 39.000 0.112 0.000 1.145 260 F HN -0.129 nan 8.300 nan 0.000 0.505 261 P HA 0.092 nan 4.420 nan 0.000 0.271 261 P C -0.518 176.700 177.300 -0.137 0.000 1.220 261 P CA 0.012 62.901 63.100 -0.350 0.000 0.768 261 P CB 0.714 32.221 31.700 -0.323 0.000 0.848 262 L N 2.828 123.934 121.223 -0.194 0.000 2.439 262 L HA 0.041 4.379 4.340 -0.002 0.000 0.269 262 L C 1.803 178.621 176.870 -0.088 0.000 1.179 262 L CA -0.058 54.737 54.840 -0.074 0.000 0.828 262 L CB -0.131 41.905 42.059 -0.038 0.000 1.106 262 L HN 0.305 nan 8.230 nan 0.000 0.467 263 D N 0.799 121.174 120.400 -0.041 0.000 2.149 263 D HA -0.118 4.521 4.640 -0.002 0.000 0.194 263 D C 0.254 176.528 176.300 -0.043 0.000 1.001 263 D CA 1.759 55.738 54.000 -0.034 0.000 0.849 263 D CB 0.246 41.036 40.800 -0.017 0.000 0.939 263 D HN 0.252 nan 8.370 nan 0.000 0.449 264 K N -0.259 120.116 120.400 -0.041 0.000 2.468 264 K HA 0.353 4.672 4.320 -0.002 0.000 0.252 264 K C -2.704 173.872 176.600 -0.041 0.000 0.932 264 K CA -1.787 54.477 56.287 -0.040 0.000 0.794 264 K CB 2.227 34.713 32.500 -0.023 0.000 1.241 264 K HN -0.162 nan 8.250 nan 0.000 0.428 265 P HA 0.126 nan 4.420 nan 0.000 0.266 265 P C -0.365 176.928 177.300 -0.012 0.000 1.195 265 P CA 0.055 63.138 63.100 -0.029 0.000 0.768 265 P CB 0.369 32.057 31.700 -0.019 0.000 0.838 266 I N 2.949 123.517 120.570 -0.003 0.000 2.371 266 I HA 0.169 4.338 4.170 -0.002 0.000 0.290 266 I C 0.847 176.956 176.117 -0.013 0.000 1.028 266 I CA -0.365 60.929 61.300 -0.009 0.000 1.345 266 I CB 0.548 38.541 38.000 -0.011 0.000 1.407 266 I HN 0.130 nan 8.210 nan 0.000 0.501 267 K N 4.514 124.903 120.400 -0.017 0.000 2.205 267 K HA 0.729 5.047 4.320 -0.002 0.000 0.279 267 K C 0.250 176.834 176.600 -0.027 0.000 1.027 267 K CA -0.290 55.987 56.287 -0.018 0.000 0.932 267 K CB 1.635 34.125 32.500 -0.017 0.000 1.032 267 K HN 0.869 nan 8.250 nan 0.000 0.466 268 G N 1.040 109.824 108.800 -0.026 0.000 2.450 268 G HA2 0.088 4.047 3.960 -0.002 0.000 0.273 268 G HA3 0.088 4.047 3.960 -0.002 0.000 0.273 268 G C -1.170 173.722 174.900 -0.013 0.000 1.221 268 G CA -0.367 44.716 45.100 -0.029 0.000 0.900 268 G HN 0.637 nan 8.290 nan 0.000 0.483 269 D N -2.136 118.268 120.400 0.006 0.000 2.453 269 D HA 0.267 4.906 4.640 -0.002 0.000 0.256 269 D C 0.305 176.706 176.300 0.168 0.000 1.152 269 D CA 0.405 54.452 54.000 0.079 0.000 0.818 269 D CB 1.067 41.952 40.800 0.141 0.000 1.259 269 D HN 0.426 nan 8.370 nan 0.000 0.531 270 T N 0.547 115.131 114.554 0.051 0.000 2.879 270 T HA 0.537 4.886 4.350 -0.002 0.000 0.290 270 T C -0.927 173.734 174.700 -0.066 0.000 0.993 270 T CA -0.619 61.489 62.100 0.014 0.000 0.975 270 T CB 2.361 71.177 68.868 -0.087 0.000 0.981 270 T HN -0.101 nan 8.240 nan 0.000 0.439 271 V N 4.327 124.195 119.914 -0.077 0.000 2.328 271 V HA 0.376 4.494 4.120 -0.002 0.000 0.278 271 V C -0.184 175.818 176.094 -0.153 0.000 1.021 271 V CA -0.829 61.370 62.300 -0.169 0.000 0.838 271 V CB 1.153 32.865 31.823 -0.185 0.000 0.999 271 V HN 0.699 nan 8.190 nan 0.000 0.447 272 L N 6.646 127.760 121.223 -0.181 0.000 2.315 272 L HA 0.513 4.852 4.340 -0.002 0.000 0.283 272 L C -0.366 176.444 176.870 -0.101 0.000 1.089 272 L CA 0.539 55.315 54.840 -0.108 0.000 0.833 272 L CB 0.544 42.549 42.059 -0.089 0.000 1.170 272 L HN 0.661 nan 8.230 nan 0.000 0.442 273 I N 4.552 125.134 120.570 0.019 0.000 2.466 273 I HA 0.661 4.830 4.170 -0.002 0.000 0.289 273 I C 0.137 176.333 176.117 0.132 0.000 1.026 273 I CA -0.343 61.048 61.300 0.151 0.000 1.078 273 I CB 1.403 39.527 38.000 0.208 0.000 1.249 273 I HN 0.661 nan 8.210 nan 0.000 0.429 274 G N 6.239 115.120 108.800 0.134 0.000 2.491 274 G HA2 0.582 4.541 3.960 -0.002 0.000 0.327 274 G HA3 0.582 4.541 3.960 -0.002 0.000 0.327 274 G C -2.938 171.989 174.900 0.045 0.000 1.189 274 G CA -1.658 43.481 45.100 0.066 0.000 0.956 274 G HN 0.381 nan 8.290 nan 0.000 0.491 275 P HA 0.157 nan 4.420 nan 0.000 0.261 275 P C 1.035 178.374 177.300 0.065 0.000 1.183 275 P CA 1.737 64.843 63.100 0.009 0.000 0.761 275 P CB 0.928 32.641 31.700 0.022 0.000 0.785 276 G N 2.167 110.995 108.800 0.045 0.000 2.299 276 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.237 276 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.237 276 G C 0.135 175.045 174.900 0.017 0.000 1.027 276 G CA -0.267 44.951 45.100 0.197 0.000 0.619 276 G HN 0.553 nan 8.290 nan 0.000 0.513 277 E N 0.526 120.713 120.200 -0.022 0.000 2.390 277 E HA 0.575 4.923 4.350 -0.002 0.000 0.261 277 E C 0.238 176.712 176.600 -0.210 0.000 1.076 277 E CA -0.031 56.320 56.400 -0.082 0.000 0.905 277 E CB 0.501 30.193 29.700 -0.013 0.000 0.984 277 E HN 0.307 nan 8.360 nan 0.000 0.427 278 R N 1.191 121.530 120.500 -0.268 0.000 2.686 278 R HA 0.412 4.750 4.340 -0.002 0.000 0.286 278 R C -1.496 174.591 176.300 -0.355 0.000 0.969 278 R CA -0.568 55.389 56.100 -0.237 0.000 0.898 278 R CB 1.030 31.230 30.300 -0.166 0.000 1.183 278 R HN 0.425 nan 8.270 nan 0.000 0.456 279 Y N 0.356 120.659 120.300 0.005 0.000 2.391 279 Y HA 0.335 4.883 4.550 -0.002 0.000 0.341 279 Y C -0.623 175.311 175.900 0.058 0.000 0.965 279 Y CA -1.019 57.115 58.100 0.057 0.000 1.067 279 Y CB 2.034 40.518 38.460 0.041 0.000 1.199 279 Y HN 0.492 nan 8.280 nan 0.000 0.450 280 D N 2.570 123.129 120.400 0.265 0.000 2.274 280 D HA 0.444 5.083 4.640 -0.002 0.000 0.239 280 D C -0.958 175.485 176.300 0.238 0.000 1.104 280 D CA -0.107 54.017 54.000 0.205 0.000 0.840 280 D CB 1.526 42.420 40.800 0.157 0.000 1.100 280 D HN 0.122 nan 8.370 nan 0.000 0.477 281 V N 3.649 123.650 119.914 0.146 0.000 2.384 281 V HA 0.388 4.507 4.120 -0.002 0.000 0.287 281 V C 0.166 176.307 176.094 0.078 0.000 1.020 281 V CA -0.771 61.590 62.300 0.102 0.000 0.850 281 V CB 1.257 33.106 31.823 0.045 0.000 0.987 281 V HN 0.400 nan 8.190 nan 0.000 0.436 282 I N 6.028 126.650 120.570 0.087 0.000 2.336 282 I HA 0.460 4.629 4.170 -0.002 0.000 0.292 282 I C -0.419 175.715 176.117 0.029 0.000 0.991 282 I CA 0.087 61.429 61.300 0.069 0.000 1.227 282 I CB 1.337 39.400 38.000 0.106 0.000 1.366 282 I HN 0.409 nan 8.210 nan 0.000 0.466 283 L N 6.572 127.794 121.223 -0.002 0.000 2.356 283 L HA 0.496 4.835 4.340 -0.002 0.000 0.277 283 L C -0.605 176.265 176.870 -0.001 0.000 0.996 283 L CA -0.849 53.975 54.840 -0.026 0.000 0.822 283 L CB 1.338 43.318 42.059 -0.131 0.000 1.256 283 L HN 0.471 nan 8.230 nan 0.000 0.413 284 N N 4.329 123.058 118.700 0.048 0.000 2.430 284 N HA 0.255 4.994 4.740 -0.002 0.000 0.265 284 N C -0.347 175.254 175.510 0.151 0.000 1.100 284 N CA -0.294 52.802 53.050 0.077 0.000 0.961 284 N CB 1.415 39.945 38.487 0.071 0.000 1.075 284 N HN 0.460 nan 8.380 nan 0.000 0.478 285 M N 2.448 122.127 119.600 0.131 0.000 3.213 285 M HA 0.052 4.531 4.480 -0.002 0.000 0.275 285 M C 0.247 176.775 176.300 0.380 0.000 1.424 285 M CA -0.253 55.199 55.300 0.254 0.000 1.561 285 M CB -0.922 31.676 32.600 -0.003 0.000 1.109 285 M HN 0.385 nan 8.290 nan 0.000 0.552 286 D N -0.383 120.213 120.400 0.326 0.000 2.501 286 D HA 0.060 4.699 4.640 -0.002 0.000 0.224 286 D C 0.103 176.448 176.300 0.075 0.000 1.202 286 D CA -0.132 53.976 54.000 0.180 0.000 0.829 286 D CB 0.025 40.876 40.800 0.085 0.000 1.023 286 D HN 0.492 nan 8.370 nan 0.000 0.499 287 N N 0.751 119.474 118.700 0.038 0.000 2.725 287 N HA 0.202 4.941 4.740 -0.002 0.000 0.248 287 N C -2.913 172.319 175.510 -0.464 0.000 1.402 287 N CA -1.395 51.531 53.050 -0.206 0.000 0.766 287 N CB 1.130 39.353 38.487 -0.440 0.000 1.223 287 N HN -0.241 nan 8.380 nan 0.000 0.515 288 P HA 0.154 nan 4.420 nan 0.000 0.261 288 P C 0.100 177.182 177.300 -0.364 0.000 1.183 288 P CA 0.585 63.107 63.100 -0.965 0.000 0.761 288 P CB 1.027 32.545 31.700 -0.303 0.000 0.785 289 G N 1.993 110.589 108.800 -0.340 0.000 2.325 289 G HA2 0.392 4.350 3.960 -0.002 0.000 0.295 289 G HA3 0.392 4.350 3.960 -0.002 0.000 0.295 289 G C -2.094 172.442 174.900 -0.606 0.000 1.274 289 G CA -0.776 43.983 45.100 -0.567 0.000 0.857 289 G HN 0.372 nan 8.290 nan 0.000 0.499 290 L N -0.029 120.650 121.223 -0.907 0.000 2.305 290 L HA 0.633 4.972 4.340 -0.002 0.000 0.284 290 L C -1.273 175.203 176.870 -0.657 0.000 1.013 290 L CA -0.433 54.059 54.840 -0.580 0.000 0.819 290 L CB 1.566 43.289 42.059 -0.559 0.000 1.227 290 L HN 0.565 nan 8.230 nan 0.000 0.417 291 W N 3.785 125.130 121.300 0.076 0.000 2.781 291 W HA 0.520 5.179 4.660 -0.002 0.000 0.333 291 W C -0.249 176.250 176.519 -0.033 0.000 1.047 291 W CA -0.841 56.545 57.345 0.069 0.000 1.236 291 W CB 1.654 31.242 29.460 0.215 0.000 1.394 291 W HN 0.170 nan 8.180 nan 0.000 0.466 292 M N 4.766 124.350 119.600 -0.027 0.000 2.238 292 M HA 0.309 4.788 4.480 -0.002 0.000 0.347 292 M C -0.287 175.975 176.300 -0.065 0.000 1.173 292 M CA -0.503 54.671 55.300 -0.209 0.000 1.147 292 M CB 0.470 32.711 32.600 -0.599 0.000 1.547 292 M HN 0.576 nan 8.290 nan 0.000 0.455 293 I N 4.222 124.806 120.570 0.023 0.000 2.466 293 I HA 0.605 4.774 4.170 -0.002 0.000 0.289 293 I C -1.255 174.927 176.117 0.109 0.000 1.026 293 I CA -0.283 61.035 61.300 0.030 0.000 1.078 293 I CB 1.315 39.312 38.000 -0.006 0.000 1.249 293 I HN 0.946 nan 8.210 nan 0.000 0.429 294 H N 3.079 122.160 119.070 0.017 0.000 3.037 294 H HA 0.430 4.985 4.556 -0.002 0.000 0.336 294 H C -1.715 173.674 175.328 0.102 0.000 1.323 294 H CA -1.015 55.050 56.048 0.029 0.000 1.159 294 H CB 0.809 30.539 29.762 -0.052 0.000 1.882 294 H HN 0.423 nan 8.280 nan 0.000 0.535 295 D N 0.099 120.592 120.400 0.155 0.000 2.417 295 D HA -0.028 4.611 4.640 -0.002 0.000 0.250 295 D C 0.379 176.784 176.300 0.174 0.000 1.166 295 D CA 0.294 54.388 54.000 0.158 0.000 0.881 295 D CB 0.512 41.468 40.800 0.260 0.000 1.164 295 D HN 0.727 nan 8.370 nan 0.000 0.467 296 H N 3.161 122.240 119.070 0.015 0.000 2.539 296 H HA 0.045 4.599 4.556 -0.002 0.000 0.267 296 H C 0.135 175.452 175.328 -0.019 0.000 0.982 296 H CA 0.091 56.155 56.048 0.027 0.000 1.146 296 H CB 0.390 30.108 29.762 -0.074 0.000 1.382 296 H HN 0.199 nan 8.280 nan 0.000 0.577 297 V N 1.703 121.628 119.914 0.019 0.000 2.415 297 V HA 0.044 4.163 4.120 -0.002 0.000 0.267 297 V C 0.685 176.659 176.094 -0.199 0.000 1.042 297 V CA -0.299 61.895 62.300 -0.177 0.000 1.000 297 V CB 0.871 32.428 31.823 -0.443 0.000 1.015 297 V HN 0.098 nan 8.190 nan 0.000 0.478 298 D N 4.009 124.328 120.400 -0.134 0.000 2.218 298 D HA -0.132 4.507 4.640 -0.002 0.000 0.204 298 D C 2.115 178.355 176.300 -0.101 0.000 0.976 298 D CA 1.966 55.904 54.000 -0.103 0.000 0.853 298 D CB -0.034 40.718 40.800 -0.079 0.000 0.939 298 D HN 0.924 nan 8.370 nan 0.000 0.481 299 T N -2.705 111.759 114.554 -0.150 0.000 3.113 299 T HA -0.063 4.285 4.350 -0.002 0.000 0.263 299 T C 1.297 175.899 174.700 -0.162 0.000 1.143 299 T CA 0.648 62.692 62.100 -0.094 0.000 1.090 299 T CB -0.527 68.313 68.868 -0.047 0.000 0.922 299 T HN 0.400 nan 8.240 nan 0.000 0.521 300 H N 0.951 119.790 119.070 -0.386 0.000 2.529 300 H HA 0.179 4.733 4.556 -0.002 0.000 0.277 300 H C 1.315 176.538 175.328 -0.176 0.000 1.004 300 H CA 0.521 56.167 56.048 -0.670 0.000 1.167 300 H CB 0.446 29.964 29.762 -0.406 0.000 1.445 300 H HN 0.520 nan 8.280 nan 0.000 0.554 301 T N -1.034 113.541 114.554 0.036 0.000 3.248 301 T HA 0.083 4.432 4.350 -0.002 0.000 0.271 301 T C 0.584 175.332 174.700 0.080 0.000 1.005 301 T CA -0.540 61.597 62.100 0.062 0.000 0.902 301 T CB -0.138 68.715 68.868 -0.027 0.000 1.102 301 T HN 0.161 nan 8.240 nan 0.000 0.548 302 T N 0.005 114.640 114.554 0.135 0.000 2.885 302 T HA 0.606 4.955 4.350 -0.002 0.000 0.285 302 T C -0.814 173.950 174.700 0.105 0.000 1.019 302 T CA -0.982 61.185 62.100 0.112 0.000 1.010 302 T CB 1.424 70.344 68.868 0.086 0.000 1.022 302 T HN 0.008 nan 8.240 nan 0.000 0.466 303 N N 1.687 120.393 118.700 0.011 0.000 2.485 303 N HA 0.516 5.254 4.740 -0.002 0.000 0.243 303 N C 1.198 176.516 175.510 -0.321 0.000 0.987 303 N CA 0.658 53.609 53.050 -0.165 0.000 0.940 303 N CB 0.918 39.460 38.487 0.092 0.000 1.122 303 N HN 1.202 nan 8.380 nan 0.000 0.509 304 G N 3.383 111.729 108.800 -0.758 0.000 2.596 304 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.304 304 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.304 304 G C 0.239 175.074 174.900 -0.109 0.000 1.189 304 G CA 0.864 45.752 45.100 -0.354 0.000 0.986 304 G HN 0.635 nan 8.290 nan 0.000 0.548 305 D N 1.156 121.539 120.400 -0.029 0.000 2.388 305 D HA 0.357 4.995 4.640 -0.002 0.000 0.221 305 D C 0.547 176.855 176.300 0.013 0.000 1.133 305 D CA 0.177 54.180 54.000 0.006 0.000 0.831 305 D CB 0.171 40.982 40.800 0.019 0.000 0.962 305 D HN 0.490 nan 8.370 nan 0.000 0.502 306 K N 1.979 122.385 120.400 0.010 0.000 2.156 306 K HA 0.425 4.743 4.320 -0.002 0.000 0.271 306 K C -2.311 174.308 176.600 0.031 0.000 0.995 306 K CA -1.866 54.437 56.287 0.025 0.000 0.890 306 K CB 1.551 34.074 32.500 0.038 0.000 1.073 306 K HN 0.010 nan 8.250 nan 0.000 0.454 307 P HA 0.113 nan 4.420 nan 0.000 0.275 307 P C -0.965 176.362 177.300 0.043 0.000 1.266 307 P CA -0.135 62.979 63.100 0.023 0.000 0.793 307 P CB 0.342 32.045 31.700 0.004 0.000 1.074 308 D N -2.058 118.357 120.400 0.024 0.000 2.737 308 D HA -0.099 4.539 4.640 -0.002 0.000 0.243 308 D C 0.569 176.993 176.300 0.206 0.000 1.109 308 D CA 1.612 55.642 54.000 0.051 0.000 0.702 308 D CB -1.778 39.066 40.800 0.073 0.000 1.068 308 D HN 0.724 nan 8.370 nan 0.000 0.432 309 G N -1.756 107.150 108.800 0.177 0.000 2.976 309 G HA2 0.836 4.795 3.960 -0.002 0.000 0.276 309 G HA3 0.836 4.795 3.960 -0.002 0.000 0.276 309 G C 0.629 175.690 174.900 0.269 0.000 1.207 309 G CA 0.614 45.893 45.100 0.300 0.000 0.803 309 G HN 0.988 nan 8.290 nan 0.000 0.572 310 G N -0.495 108.496 108.800 0.319 0.000 2.566 310 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.280 310 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.280 310 G C 0.183 175.281 174.900 0.331 0.000 1.225 310 G CA 0.203 45.518 45.100 0.359 0.000 0.966 310 G HN 1.126 nan 8.290 nan 0.000 0.560 311 I N 1.277 122.018 120.570 0.284 0.000 2.293 311 I HA 0.526 4.695 4.170 -0.002 0.000 0.299 311 I C 0.565 176.802 176.117 0.200 0.000 1.153 311 I CA 0.516 61.959 61.300 0.239 0.000 1.302 311 I CB 0.112 38.217 38.000 0.175 0.000 1.460 311 I HN 0.591 nan 8.210 nan 0.000 0.552 312 M N 5.611 125.343 119.600 0.220 0.000 2.373 312 M HA 0.391 4.870 4.480 -0.002 0.000 0.290 312 M C -1.063 175.378 176.300 0.235 0.000 1.143 312 M CA -0.041 55.307 55.300 0.080 0.000 0.949 312 M CB 2.172 34.607 32.600 -0.276 0.000 1.756 312 M HN 0.373 nan 8.290 nan 0.000 0.494 313 T N 0.989 115.662 114.554 0.198 0.000 2.647 313 T HA 0.854 5.202 4.350 -0.002 0.000 0.295 313 T C -1.341 173.493 174.700 0.223 0.000 1.126 313 T CA 0.195 62.534 62.100 0.400 0.000 1.040 313 T CB 1.748 70.986 68.868 0.618 0.000 1.472 313 T HN 0.893 nan 8.240 nan 0.000 0.500 314 T N -0.230 114.577 114.554 0.422 0.000 2.916 314 T HA 0.772 5.121 4.350 -0.002 0.000 0.292 314 T C -0.762 174.129 174.700 0.318 0.000 1.055 314 T CA -0.753 61.540 62.100 0.321 0.000 1.009 314 T CB 0.944 70.046 68.868 0.389 0.000 1.118 314 T HN 0.522 nan 8.240 nan 0.000 0.497 315 I N 1.643 122.369 120.570 0.260 0.000 2.321 315 I HA 0.346 4.515 4.170 -0.002 0.000 0.291 315 I C 0.079 176.370 176.117 0.289 0.000 0.998 315 I CA -0.585 60.847 61.300 0.220 0.000 1.227 315 I CB 1.312 39.429 38.000 0.195 0.000 1.368 315 I HN 0.671 nan 8.210 nan 0.000 0.466 316 E N 6.159 126.487 120.200 0.213 0.000 2.129 316 E HA 0.329 4.678 4.350 -0.002 0.000 0.268 316 E C -1.429 175.274 176.600 0.172 0.000 0.900 316 E CA -0.628 55.890 56.400 0.197 0.000 0.755 316 E CB 1.512 31.319 29.700 0.178 0.000 1.117 316 E HN 0.402 nan 8.360 nan 0.000 0.410 317 Y N 1.874 122.235 120.300 0.102 0.000 2.304 317 Y HA -0.009 4.540 4.550 -0.002 0.000 0.328 317 Y C 1.786 177.722 175.900 0.060 0.000 1.123 317 Y CA -0.180 57.982 58.100 0.103 0.000 1.218 317 Y CB 0.959 39.507 38.460 0.146 0.000 1.207 317 Y HN 0.632 nan 8.280 nan 0.000 0.495 318 E N 0.274 120.576 120.200 0.171 0.000 2.204 318 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 318 E C 0.860 177.530 176.600 0.116 0.000 0.989 318 E CA 1.540 58.002 56.400 0.103 0.000 0.824 318 E CB -0.005 29.727 29.700 0.053 0.000 0.756 318 E HN 0.733 nan 8.360 nan 0.000 0.477 319 E N 0.878 121.179 120.200 0.168 0.000 2.118 319 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 319 E C 2.252 178.908 176.600 0.093 0.000 0.992 319 E CA 1.872 58.347 56.400 0.124 0.000 0.804 319 E CB -0.055 29.729 29.700 0.139 0.000 0.741 319 E HN 0.457 nan 8.360 nan 0.000 0.458 320 V N -3.415 116.564 119.914 0.110 0.000 3.354 320 V HA 0.358 4.477 4.120 -0.002 0.000 0.258 320 V C 1.095 177.277 176.094 0.147 0.000 1.159 320 V CA 0.424 62.785 62.300 0.101 0.000 1.125 320 V CB -0.745 31.101 31.823 0.039 0.000 0.774 320 V HN 0.244 nan 8.190 nan 0.000 0.464 321 G N 1.660 110.523 108.800 0.105 0.000 2.855 321 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.352 321 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.352 321 G C 0.092 175.047 174.900 0.092 0.000 1.415 321 G CA 0.219 45.352 45.100 0.055 0.000 0.871 321 G HN 1.520 nan 8.290 nan 0.000 0.543 322 I N -3.795 116.800 120.570 0.043 0.000 4.154 322 I HA 0.403 4.571 4.170 -0.002 0.000 0.334 322 I C 0.473 176.624 176.117 0.057 0.000 1.371 322 I CA 0.111 61.514 61.300 0.173 0.000 1.110 322 I CB 0.903 39.098 38.000 0.325 0.000 1.085 322 I HN 0.249 nan 8.210 nan 0.000 0.398 323 D N 3.027 123.260 120.400 -0.278 0.000 2.608 323 D HA 0.141 4.780 4.640 -0.002 0.000 0.224 323 D C -0.536 175.388 176.300 -0.627 0.000 1.123 323 D CA 0.249 54.053 54.000 -0.325 0.000 1.030 323 D CB -0.072 40.581 40.800 -0.245 0.000 1.093 323 D HN 0.374 nan 8.370 nan 0.000 0.497 324 H N 2.025 120.976 119.070 -0.198 0.000 2.589 324 H HA 0.208 4.763 4.556 -0.002 0.000 0.351 324 H C -1.639 173.377 175.328 -0.519 0.000 1.074 324 H CA -1.570 54.164 56.048 -0.523 0.000 1.203 324 H CB 2.137 31.334 29.762 -0.943 0.000 1.558 324 H HN 0.113 nan 8.280 nan 0.000 0.522 325 P HA -0.146 nan 4.420 nan 0.000 0.220 325 P C 1.250 178.512 177.300 -0.063 0.000 1.148 325 P CA 1.181 64.198 63.100 -0.140 0.000 0.803 325 P CB -0.104 31.575 31.700 -0.036 0.000 0.782 326 F N -2.617 117.412 119.950 0.132 0.000 2.615 326 F HA 0.171 4.697 4.527 -0.002 0.000 0.297 326 F C 1.303 177.200 175.800 0.161 0.000 1.124 326 F CA -0.955 57.109 58.000 0.106 0.000 1.451 326 F CB -1.557 37.482 39.000 0.065 0.000 1.103 326 F HN -0.229 nan 8.300 nan 0.000 0.569 327 Y N 1.555 121.839 120.300 -0.026 0.000 2.480 327 Y HA 0.220 4.769 4.550 -0.002 0.000 0.341 327 Y C 1.565 177.526 175.900 0.103 0.000 1.031 327 Y CA -0.773 57.389 58.100 0.103 0.000 1.295 327 Y CB 1.397 39.894 38.460 0.063 0.000 1.162 327 Y HN -0.041 nan 8.280 nan 0.000 0.523 328 V N 8.323 128.131 119.914 -0.178 0.000 2.453 328 V HA -0.255 3.864 4.120 -0.002 0.000 0.252 328 V C 0.692 176.606 176.094 -0.300 0.000 1.068 328 V CA 1.800 63.947 62.300 -0.255 0.000 1.070 328 V CB -0.300 31.366 31.823 -0.262 0.000 0.664 328 V HN 0.881 nan 8.190 nan 0.000 0.461 329 W N 0.747 121.447 121.300 -0.999 0.000 2.862 329 W HA 0.331 4.990 4.660 -0.002 0.000 0.426 329 W C 1.916 178.167 176.519 -0.445 0.000 0.950 329 W CA -0.428 56.492 57.345 -0.708 0.000 2.150 329 W CB -0.341 28.764 29.460 -0.591 0.000 1.161 329 W HN 0.454 nan 8.180 nan 0.000 0.696 330 K N -0.543 119.797 120.400 -0.099 0.000 2.209 330 K HA -0.126 4.193 4.320 -0.002 0.000 0.204 330 K C 0.340 176.975 176.600 0.057 0.000 1.048 330 K CA 1.630 57.985 56.287 0.113 0.000 0.940 330 K CB 0.020 32.576 32.500 0.093 0.000 0.729 330 K HN -0.100 nan 8.250 nan 0.000 0.451 331 D N 0.763 121.174 120.400 0.018 0.000 2.538 331 D HA 0.078 4.717 4.640 -0.002 0.000 0.231 331 D C -0.505 175.776 176.300 -0.031 0.000 1.229 331 D CA -0.089 53.909 54.000 -0.003 0.000 0.828 331 D CB 0.488 41.283 40.800 -0.008 0.000 1.035 331 D HN 0.117 nan 8.370 nan 0.000 0.495 332 K N 1.812 122.178 120.400 -0.057 0.000 2.368 332 K HA 0.043 4.361 4.320 -0.002 0.000 0.282 332 K C 0.312 176.835 176.600 -0.128 0.000 1.035 332 K CA -0.116 56.066 56.287 -0.176 0.000 0.973 332 K CB 0.838 33.072 32.500 -0.444 0.000 0.957 332 K HN -0.236 nan 8.250 nan 0.000 0.474 333 K N 4.751 125.064 120.400 -0.145 0.000 2.315 333 K HA 0.040 4.359 4.320 -0.002 0.000 0.291 333 K C -0.003 176.527 176.600 -0.116 0.000 1.074 333 K CA -0.093 56.133 56.287 -0.101 0.000 0.936 333 K CB -0.168 32.262 32.500 -0.117 0.000 1.049 333 K HN 0.426 nan 8.250 nan 0.000 0.471 334 F N 3.193 123.033 119.950 -0.183 0.000 2.495 334 F HA 0.029 4.554 4.527 -0.002 0.000 0.365 334 F C 0.040 175.746 175.800 -0.157 0.000 1.090 334 F CA -0.384 57.507 58.000 -0.183 0.000 1.235 334 F CB 0.673 39.609 39.000 -0.106 0.000 1.119 334 F HN 0.094 nan 8.300 nan 0.000 0.562 335 V N 8.125 127.450 119.914 -0.981 0.000 2.313 335 V HA 0.287 4.406 4.120 -0.002 0.000 0.278 335 V C -2.119 173.345 176.094 -1.050 0.000 1.017 335 V CA -1.846 59.985 62.300 -0.781 0.000 0.823 335 V CB 0.952 32.462 31.823 -0.523 0.000 1.010 335 V HN 0.642 nan 8.190 nan 0.000 0.443 336 P HA 0.260 nan 4.420 nan 0.000 0.272 336 P C 0.257 177.414 177.300 -0.239 0.000 1.223 336 P CA 0.205 63.103 63.100 -0.336 0.000 0.784 336 P CB 0.399 32.078 31.700 -0.035 0.000 0.923 337 D N -0.406 119.929 120.400 -0.109 0.000 3.090 337 D HA -0.234 4.405 4.640 -0.002 0.000 0.215 337 D C 0.290 176.436 176.300 -0.257 0.000 1.140 337 D CA 0.533 54.459 54.000 -0.123 0.000 0.937 337 D CB -1.831 38.883 40.800 -0.144 0.000 1.108 337 D HN 0.387 nan 8.370 nan 0.000 0.420 338 F N -0.349 119.367 119.950 -0.390 0.000 2.451 338 F HA -0.021 4.505 4.527 -0.002 0.000 0.299 338 F C 1.045 176.627 175.800 -0.364 0.000 1.101 338 F CA 1.011 58.713 58.000 -0.496 0.000 1.436 338 F CB 0.048 38.689 39.000 -0.599 0.000 1.074 338 F HN 0.092 nan 8.300 nan 0.000 0.553 339 Y N -1.943 118.400 120.300 0.071 0.000 2.681 339 Y HA 0.202 4.750 4.550 -0.002 0.000 0.267 339 Y C -0.243 175.729 175.900 0.120 0.000 1.166 339 Y CA -0.941 57.212 58.100 0.089 0.000 1.209 339 Y CB -0.803 37.869 38.460 0.352 0.000 1.161 339 Y HN 0.024 nan 8.280 nan 0.000 0.534 340 Y N 0.271 120.659 120.300 0.146 0.000 4.324 340 Y HA -0.353 4.195 4.550 -0.002 0.000 0.224 340 Y C 1.933 177.801 175.900 -0.053 0.000 1.113 340 Y CA 0.612 58.748 58.100 0.061 0.000 1.887 340 Y CB -1.546 36.958 38.460 0.073 0.000 1.602 340 Y HN 0.463 nan 8.280 nan 0.000 0.654 341 E N 0.151 120.371 120.200 0.033 0.000 2.204 341 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 341 E C 1.287 177.825 176.600 -0.105 0.000 0.989 341 E CA 1.708 57.995 56.400 -0.188 0.000 0.824 341 E CB 0.049 29.430 29.700 -0.531 0.000 0.756 341 E HN 0.578 nan 8.360 nan 0.000 0.477 342 E N 1.083 121.265 120.200 -0.031 0.000 2.086 342 E HA 0.045 4.394 4.350 -0.002 0.000 0.190 342 E C 2.245 178.810 176.600 -0.059 0.000 0.975 342 E CA 0.734 57.117 56.400 -0.028 0.000 0.813 342 E CB -0.203 29.492 29.700 -0.007 0.000 0.768 342 E HN 0.193 nan 8.360 nan 0.000 0.457 343 S N 1.369 117.039 115.700 -0.049 0.000 2.399 343 S HA -0.045 4.424 4.470 -0.002 0.000 0.231 343 S C 2.070 176.491 174.600 -0.298 0.000 1.022 343 S CA 0.573 58.638 58.200 -0.225 0.000 0.983 343 S CB -0.191 62.946 63.200 -0.106 0.000 0.803 343 S HN 0.170 nan 8.310 nan 0.000 0.480 344 L N 0.731 121.863 121.223 -0.152 0.000 2.353 344 L HA -0.065 4.274 4.340 -0.002 0.000 0.220 344 L C 2.022 178.890 176.870 -0.003 0.000 1.133 344 L CA 1.042 55.798 54.840 -0.140 0.000 0.798 344 L CB -0.268 41.668 42.059 -0.204 0.000 0.922 344 L HN 0.216 nan 8.230 nan 0.000 0.445 345 K N -0.568 119.811 120.400 -0.035 0.000 2.400 345 K HA 0.042 4.361 4.320 -0.002 0.000 0.194 345 K C 0.532 177.137 176.600 0.009 0.000 1.033 345 K CA 0.226 56.513 56.287 0.000 0.000 1.021 345 K CB 0.281 32.773 32.500 -0.013 0.000 0.808 345 K HN 0.221 nan 8.250 nan 0.000 0.505 346 K N 1.160 121.543 120.400 -0.030 0.000 2.117 346 K HA 0.073 4.392 4.320 -0.002 0.000 0.240 346 K C -0.340 176.316 176.600 0.094 0.000 1.031 346 K CA -0.685 55.606 56.287 0.008 0.000 0.909 346 K CB 0.425 32.891 32.500 -0.058 0.000 1.097 346 K HN -0.082 nan 8.250 nan 0.000 0.492 347 D N 1.484 121.958 120.400 0.123 0.000 2.506 347 D HA -0.034 4.605 4.640 -0.002 0.000 0.234 347 D C 0.277 176.675 176.300 0.163 0.000 1.143 347 D CA 0.360 54.424 54.000 0.107 0.000 0.871 347 D CB 0.362 41.213 40.800 0.085 0.000 1.190 347 D HN 0.222 nan 8.370 nan 0.000 0.459 348 L N 1.278 122.522 121.223 0.036 0.000 2.499 348 L HA 0.305 4.644 4.340 -0.002 0.000 0.281 348 L C 1.516 178.408 176.870 0.037 0.000 1.234 348 L CA 0.615 55.439 54.840 -0.026 0.000 0.839 348 L CB 0.083 42.059 42.059 -0.138 0.000 1.104 348 L HN 0.666 nan 8.230 nan 0.000 0.500 349 G N 2.246 111.058 108.800 0.019 0.000 2.302 349 G HA2 0.035 3.994 3.960 -0.002 0.000 0.264 349 G HA3 0.035 3.994 3.960 -0.002 0.000 0.264 349 G C -1.526 173.101 174.900 -0.456 0.000 1.335 349 G CA -0.613 44.478 45.100 -0.015 0.000 0.982 349 G HN 0.500 nan 8.290 nan 0.000 0.473 350 M N 1.390 120.544 119.600 -0.744 0.000 2.300 350 M HA 0.609 5.088 4.480 -0.002 0.000 0.348 350 M C -1.015 174.913 176.300 -0.620 0.000 1.151 350 M CA -0.728 54.098 55.300 -0.791 0.000 1.046 350 M CB 0.994 33.026 32.600 -0.946 0.000 1.647 350 M HN 0.610 nan 8.290 nan 0.000 0.451 351 H N 4.105 123.097 119.070 -0.130 0.000 2.708 351 H HA 0.371 4.926 4.556 -0.002 0.000 0.320 351 H C -0.953 174.427 175.328 0.086 0.000 0.991 351 H CA -0.803 55.239 56.048 -0.011 0.000 1.243 351 H CB 0.746 30.507 29.762 -0.002 0.000 1.446 351 H HN 0.680 nan 8.280 nan 0.000 0.502 352 N N 1.040 119.853 118.700 0.188 0.000 2.483 352 N HA 0.139 4.878 4.740 -0.002 0.000 0.269 352 N C -0.002 175.656 175.510 0.246 0.000 1.209 352 N CA -0.044 53.137 53.050 0.218 0.000 0.969 352 N CB 1.677 40.249 38.487 0.141 0.000 1.173 352 N HN 0.442 nan 8.380 nan 0.000 0.475 353 S N -0.479 115.357 115.700 0.228 0.000 2.572 353 S HA 0.245 4.714 4.470 -0.002 0.000 0.274 353 S C 0.403 175.001 174.600 -0.004 0.000 1.150 353 S CA -0.743 57.509 58.200 0.086 0.000 0.944 353 S CB 0.906 64.100 63.200 -0.011 0.000 1.071 353 S HN 0.435 nan 8.310 nan 0.000 0.479 354 K N 2.541 122.908 120.400 -0.055 0.000 2.283 354 K HA -0.021 4.298 4.320 -0.002 0.000 0.202 354 K C 1.695 178.208 176.600 -0.145 0.000 1.048 354 K CA 1.081 57.327 56.287 -0.068 0.000 0.948 354 K CB -0.171 32.294 32.500 -0.059 0.000 0.742 354 K HN 0.492 nan 8.250 nan 0.000 0.458 355 V N 0.620 120.353 119.914 -0.300 0.000 2.392 355 V HA -0.218 3.900 4.120 -0.002 0.000 0.249 355 V C 1.551 177.415 176.094 -0.383 0.000 1.059 355 V CA 1.708 63.733 62.300 -0.459 0.000 1.051 355 V CB -0.430 30.913 31.823 -0.799 0.000 0.658 355 V HN 0.193 nan 8.190 nan 0.000 0.455 356 F N -0.328 119.572 119.950 -0.083 0.000 2.749 356 F HA 0.315 4.841 4.527 -0.002 0.000 0.300 356 F C 1.140 176.908 175.800 -0.053 0.000 1.103 356 F CA -0.734 57.216 58.000 -0.083 0.000 1.342 356 F CB -0.294 38.633 39.000 -0.121 0.000 1.098 356 F HN -0.008 nan 8.300 nan 0.000 0.586 357 K N 1.097 121.553 120.400 0.093 0.000 2.368 357 K HA 0.405 4.724 4.320 -0.002 0.000 0.282 357 K C 0.787 177.398 176.600 0.019 0.000 1.035 357 K CA 0.013 56.333 56.287 0.054 0.000 0.973 357 K CB 0.411 32.928 32.500 0.030 0.000 0.957 357 K HN 0.236 nan 8.250 nan 0.000 0.474 358 G N 2.870 111.672 108.800 0.004 0.000 2.606 358 G HA2 0.234 4.193 3.960 -0.002 0.000 0.262 358 G HA3 0.234 4.193 3.960 -0.002 0.000 0.262 358 G C -1.054 173.828 174.900 -0.030 0.000 1.394 358 G CA -0.548 44.538 45.100 -0.024 0.000 1.044 358 G HN 0.677 nan 8.290 nan 0.000 0.553 359 E N 0.630 120.802 120.200 -0.046 0.000 2.166 359 E HA 0.324 4.673 4.350 -0.002 0.000 0.275 359 E C -2.433 174.134 176.600 -0.056 0.000 0.941 359 E CA -1.602 54.771 56.400 -0.045 0.000 0.784 359 E CB 2.159 31.830 29.700 -0.049 0.000 1.115 359 E HN 0.129 nan 8.360 nan 0.000 0.399 360 P HA -0.024 nan 4.420 nan 0.000 0.266 360 P C -0.621 176.646 177.300 -0.055 0.000 1.195 360 P CA 0.577 63.654 63.100 -0.039 0.000 0.768 360 P CB 0.544 32.234 31.700 -0.017 0.000 0.838 361 I N 0.000 120.527 120.570 -0.071 0.000 2.984 361 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 361 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 361 I CB 0.000 37.894 38.000 -0.177 0.000 1.214 361 I HN 0.000 nan 8.210 nan 0.000 0.494