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 1lgy_1_A DATA FIRST_RESID 5 DATA SEQUENCE KVVAATTAQI QEFTKYAGIA ATAYcRSVVP GNKWDCVQCQ KWVPDGKIIT DATA SEQUENCE TFTSLLSDTN GYVLRSDKQK TIYLVFRGTN SFRSAITDIV FNFSDYKPVK DATA SEQUENCE GAKVHAGFLS SYEQVVNDYF PVVQEQLTAH PTYKVIVTGH SLGGAQALLA DATA SEQUENCE GMDLYQREPR LSPKNLSIFT VGGPRVGNPT FAYYVESTGI PFQRTVHKRD DATA SEQUENCE IVPHVPPQSF GFLHPGVESW IKSGTSNVQI cTSEIETKDc SNSIVPFTSI DATA SEQUENCE LDHLSYFDIN EGScL 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.622 176.600 0.036 0.000 0.988 5 K CA 0.000 56.304 56.287 0.028 0.000 0.838 5 K CB 0.000 32.514 32.500 0.023 0.000 1.064 6 V N 2.664 122.605 119.914 0.045 0.000 2.443 6 V HA 0.396 4.516 4.120 -0.001 0.000 0.272 6 V C -0.485 175.647 176.094 0.064 0.000 1.002 6 V CA -0.770 61.566 62.300 0.061 0.000 0.840 6 V CB 1.337 33.200 31.823 0.065 0.000 1.042 6 V HN 0.100 nan 8.190 nan 0.000 0.446 7 V N 2.283 122.238 119.914 0.069 0.000 3.109 7 V HA 1.004 5.124 4.120 -0.001 0.000 0.317 7 V C 0.511 176.653 176.094 0.081 0.000 1.074 7 V CA -0.463 61.877 62.300 0.067 0.000 1.033 7 V CB 1.746 33.607 31.823 0.062 0.000 1.111 7 V HN 0.776 nan 8.190 nan 0.000 0.458 8 A N 1.470 124.332 122.820 0.070 0.000 2.279 8 A HA 0.889 5.209 4.320 -0.001 0.000 0.303 8 A C 0.350 177.990 177.584 0.094 0.000 1.108 8 A CA -0.226 51.858 52.037 0.078 0.000 0.830 8 A CB 0.740 19.773 19.000 0.056 0.000 1.106 8 A HN 2.102 nan 8.150 nan 0.000 0.493 9 A N 0.607 123.500 122.820 0.121 0.000 2.309 9 A HA 0.585 4.905 4.320 -0.001 0.000 0.298 9 A C 0.519 178.151 177.584 0.080 0.000 1.165 9 A CA -0.092 52.026 52.037 0.135 0.000 0.821 9 A CB 0.099 19.245 19.000 0.244 0.000 1.102 9 A HN 0.923 nan 8.150 nan 0.000 0.500 10 T N 0.865 115.445 114.554 0.043 0.000 2.930 10 T HA 0.241 4.591 4.350 -0.001 0.000 0.306 10 T C 1.900 176.601 174.700 0.001 0.000 1.045 10 T CA 0.708 62.816 62.100 0.014 0.000 1.134 10 T CB 0.394 69.260 68.868 -0.003 0.000 0.961 10 T HN 1.025 nan 8.240 nan 0.000 0.545 11 T N 2.308 116.862 114.554 0.001 0.000 2.881 11 T HA -0.072 4.278 4.350 -0.001 0.000 0.270 11 T C 2.188 176.864 174.700 -0.039 0.000 1.068 11 T CA 1.120 63.218 62.100 -0.004 0.000 1.131 11 T CB -0.449 68.420 68.868 0.002 0.000 0.871 11 T HN 0.633 nan 8.240 nan 0.000 0.479 12 A N 1.571 124.362 122.820 -0.049 0.000 1.940 12 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 12 A C 2.427 179.927 177.584 -0.139 0.000 1.176 12 A CA 1.780 53.774 52.037 -0.072 0.000 0.631 12 A CB -0.753 18.214 19.000 -0.054 0.000 0.814 12 A HN 0.701 nan 8.150 nan 0.000 0.446 13 Q N -0.806 118.880 119.800 -0.190 0.000 2.187 13 Q HA 0.092 4.432 4.340 -0.001 0.000 0.199 13 Q C 1.880 177.603 176.000 -0.463 0.000 0.957 13 Q CA 1.046 56.588 55.803 -0.435 0.000 0.857 13 Q CB -0.158 28.321 28.738 -0.432 0.000 0.929 13 Q HN 0.756 nan 8.270 nan 0.000 0.453 14 I N 0.359 120.845 120.570 -0.140 0.000 2.546 14 I HA -0.237 3.933 4.170 -0.001 0.000 0.255 14 I C 2.033 178.036 176.117 -0.191 0.000 1.163 14 I CA 0.977 62.264 61.300 -0.022 0.000 1.457 14 I CB -0.094 37.941 38.000 0.058 0.000 1.092 14 I HN 0.220 nan 8.210 nan 0.000 0.434 15 Q N 0.486 120.186 119.800 -0.166 0.000 2.123 15 Q HA -0.168 4.172 4.340 -0.001 0.000 0.199 15 Q C 2.197 178.057 176.000 -0.235 0.000 0.966 15 Q CA 1.168 56.879 55.803 -0.155 0.000 0.845 15 Q CB 0.052 28.746 28.738 -0.075 0.000 0.907 15 Q HN 0.406 nan 8.270 nan 0.000 0.439 16 E N -0.278 119.774 120.200 -0.246 0.000 2.047 16 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 16 E C 1.411 177.908 176.600 -0.172 0.000 0.987 16 E CA 0.799 57.053 56.400 -0.243 0.000 0.799 16 E CB 0.085 29.687 29.700 -0.163 0.000 0.752 16 E HN 0.285 nan 8.360 nan 0.000 0.449 17 F N 0.602 120.510 119.950 -0.070 0.000 2.365 17 F HA -0.095 4.432 4.527 -0.001 0.000 0.300 17 F C 2.454 178.034 175.800 -0.367 0.000 1.090 17 F CA 0.960 58.970 58.000 0.016 0.000 1.408 17 F CB -0.742 38.373 39.000 0.192 0.000 1.060 17 F HN -0.005 nan 8.300 nan 0.000 0.534 18 T N -0.835 113.366 114.554 -0.588 0.000 2.978 18 T HA -0.111 4.239 4.350 -0.001 0.000 0.262 18 T C 2.004 176.188 174.700 -0.860 0.000 1.063 18 T CA 0.862 62.484 62.100 -0.797 0.000 1.140 18 T CB -0.039 68.431 68.868 -0.663 0.000 0.886 18 T HN 0.174 nan 8.240 nan 0.000 0.470 19 K N 0.275 119.991 120.400 -1.140 0.000 2.103 19 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 19 K C 1.612 177.409 176.600 -1.338 0.000 1.048 19 K CA 1.476 56.674 56.287 -1.816 0.000 0.930 19 K CB -0.188 31.556 32.500 -1.261 0.000 0.716 19 K HN 0.327 nan 8.250 nan 0.000 0.444 20 Y N -0.142 119.820 120.300 -0.564 0.000 2.475 20 Y HA 0.159 4.709 4.550 -0.001 0.000 0.289 20 Y C 2.206 177.980 175.900 -0.210 0.000 1.121 20 Y CA 0.473 58.351 58.100 -0.369 0.000 1.257 20 Y CB -0.365 37.854 38.460 -0.401 0.000 1.026 20 Y HN 0.163 nan 8.280 nan 0.000 0.555 21 A N 0.132 122.934 122.820 -0.031 0.000 1.898 21 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 21 A C 2.601 180.149 177.584 -0.061 0.000 1.181 21 A CA 1.618 53.681 52.037 0.044 0.000 0.620 21 A CB -1.366 17.798 19.000 0.273 0.000 0.819 21 A HN 0.429 nan 8.150 nan 0.000 0.442 22 G N -0.025 108.613 108.800 -0.269 0.000 2.450 22 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.220 22 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.220 22 G C 1.491 176.318 174.900 -0.120 0.000 1.130 22 G CA 1.175 46.128 45.100 -0.245 0.000 0.760 22 G HN 0.488 nan 8.290 nan 0.000 0.557 23 I N 1.018 121.483 120.570 -0.174 0.000 2.277 23 I HA -0.050 4.120 4.170 -0.001 0.000 0.243 23 I C 3.257 179.434 176.117 0.101 0.000 1.094 23 I CA 0.780 62.088 61.300 0.013 0.000 1.393 23 I CB -0.317 37.643 38.000 -0.068 0.000 1.078 23 I HN 0.225 nan 8.210 nan 0.000 0.417 24 A N 1.017 123.882 122.820 0.075 0.000 2.032 24 A HA -0.198 4.121 4.320 -0.001 0.000 0.221 24 A C 2.429 180.116 177.584 0.172 0.000 1.165 24 A CA 1.942 54.047 52.037 0.115 0.000 0.645 24 A CB -0.637 18.438 19.000 0.125 0.000 0.807 24 A HN 0.468 nan 8.150 nan 0.000 0.453 25 A N -0.490 122.422 122.820 0.153 0.000 2.067 25 A HA 0.031 4.351 4.320 -0.001 0.000 0.217 25 A C 2.293 180.027 177.584 0.249 0.000 1.156 25 A CA 1.940 54.109 52.037 0.220 0.000 0.683 25 A CB -1.101 17.961 19.000 0.102 0.000 0.808 25 A HN 0.772 nan 8.150 nan 0.000 0.455 26 T N -2.503 112.165 114.554 0.190 0.000 2.915 26 T HA 0.090 4.440 4.350 -0.001 0.000 0.269 26 T C 1.757 176.585 174.700 0.214 0.000 1.071 26 T CA 1.301 63.495 62.100 0.156 0.000 1.132 26 T CB -0.414 68.556 68.868 0.170 0.000 0.878 26 T HN 0.498 nan 8.240 nan 0.000 0.479 27 A N 0.066 123.031 122.820 0.241 0.000 2.172 27 A HA 0.149 4.468 4.320 -0.001 0.000 0.216 27 A C 1.583 179.126 177.584 -0.068 0.000 1.154 27 A CA 0.500 52.619 52.037 0.137 0.000 0.701 27 A CB -0.915 18.060 19.000 -0.040 0.000 0.789 27 A HN 0.671 nan 8.150 nan 0.000 0.465 28 Y N -1.303 119.064 120.300 0.111 0.000 2.466 28 Y HA 0.124 4.674 4.550 -0.001 0.000 0.272 28 Y C 0.638 176.562 175.900 0.040 0.000 1.169 28 Y CA -0.717 57.428 58.100 0.075 0.000 1.285 28 Y CB -0.259 38.247 38.460 0.077 0.000 1.078 28 Y HN 0.224 nan 8.280 nan 0.000 0.523 29 c N 1.647 120.335 118.600 0.145 0.000 2.265 29 c HA 0.229 4.799 4.570 -0.001 0.000 0.332 29 c C 1.780 175.893 174.090 0.038 0.000 1.248 29 c CA -1.210 55.160 56.329 0.069 0.000 1.727 29 c CB 0.537 43.053 42.510 0.011 0.000 2.348 29 c HN 0.508 nan 8.230 nan 0.000 0.519 30 R N 2.075 122.599 120.500 0.039 0.000 2.119 30 R HA -0.172 4.168 4.340 -0.001 0.000 0.246 30 R C 2.351 178.652 176.300 0.003 0.000 1.146 30 R CA 2.051 58.164 56.100 0.023 0.000 0.962 30 R CB -0.821 29.492 30.300 0.022 0.000 0.863 30 R HN 0.874 nan 8.270 nan 0.000 0.442 31 S N 0.129 115.825 115.700 -0.007 0.000 2.442 31 S HA -0.073 4.396 4.470 -0.001 0.000 0.236 31 S C 2.075 176.659 174.600 -0.026 0.000 1.007 31 S CA 1.261 59.450 58.200 -0.018 0.000 0.965 31 S CB -0.182 63.001 63.200 -0.029 0.000 0.773 31 S HN 0.076 nan 8.310 nan 0.000 0.504 32 V N 0.373 120.264 119.914 -0.037 0.000 2.300 32 V HA 0.279 4.399 4.120 -0.001 0.000 0.241 32 V C 1.121 177.165 176.094 -0.084 0.000 1.034 32 V CA 1.124 63.384 62.300 -0.067 0.000 1.021 32 V CB 0.025 31.794 31.823 -0.089 0.000 0.662 32 V HN 0.503 nan 8.190 nan 0.000 0.458 33 V N 2.563 122.447 119.914 -0.050 0.000 2.525 33 V HA 0.511 4.631 4.120 -0.001 0.000 0.299 33 V C -2.272 173.814 176.094 -0.013 0.000 1.034 33 V CA -1.655 60.620 62.300 -0.041 0.000 0.863 33 V CB 2.351 34.151 31.823 -0.040 0.000 0.999 33 V HN 0.290 nan 8.190 nan 0.000 0.423 34 P HA 0.216 nan 4.420 nan 0.000 0.253 34 P C 1.007 178.303 177.300 -0.007 0.000 1.459 34 P CA 0.345 63.441 63.100 -0.007 0.000 0.908 34 P CB 0.492 32.198 31.700 0.009 0.000 1.470 35 G N 0.719 109.512 108.800 -0.011 0.000 2.484 35 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.218 35 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.218 35 G C 0.913 175.809 174.900 -0.007 0.000 1.130 35 G CA -0.148 44.948 45.100 -0.007 0.000 0.784 35 G HN 0.276 nan 8.290 nan 0.000 0.543 36 N N -0.459 118.229 118.700 -0.019 0.000 2.740 36 N HA -0.132 4.608 4.740 -0.001 0.000 0.248 36 N C -0.558 174.953 175.510 0.003 0.000 1.062 36 N CA 1.184 54.223 53.050 -0.018 0.000 0.704 36 N CB -0.614 37.870 38.487 -0.005 0.000 0.968 36 N HN 0.485 nan 8.380 nan 0.000 0.547 37 K N -0.449 119.962 120.400 0.018 0.000 2.469 37 K HA 0.261 4.581 4.320 -0.001 0.000 0.254 37 K C -0.649 176.038 176.600 0.145 0.000 0.939 37 K CA -0.554 55.770 56.287 0.061 0.000 0.812 37 K CB 1.964 34.478 32.500 0.023 0.000 1.301 37 K HN 0.160 nan 8.250 nan 0.000 0.433 38 W N 5.177 126.414 121.300 -0.104 0.000 1.864 38 W HA 0.104 4.763 4.660 -0.001 0.000 0.296 38 W C -0.731 175.745 176.519 -0.072 0.000 0.794 38 W CA -0.320 56.959 57.345 -0.110 0.000 2.180 38 W CB 0.484 29.887 29.460 -0.096 0.000 2.332 38 W HN 0.679 nan 8.180 nan 0.000 0.417 39 D N 1.218 121.518 120.400 -0.166 0.000 2.895 39 D HA 0.102 4.742 4.640 -0.001 0.000 0.350 39 D C 0.236 176.403 176.300 -0.223 0.000 1.389 39 D CA -0.207 53.683 54.000 -0.183 0.000 0.812 39 D CB -0.908 39.846 40.800 -0.076 0.000 1.164 39 D HN 0.043 nan 8.370 nan 0.000 0.455 40 C N -1.448 117.638 119.300 -0.356 0.000 2.354 40 C HA 0.694 5.154 4.460 -0.001 0.000 0.381 40 C C 1.787 176.611 174.990 -0.276 0.000 1.240 40 C CA -0.546 58.305 59.018 -0.278 0.000 2.089 40 C CB 1.177 28.738 27.740 -0.298 0.000 2.234 40 C HN 0.104 nan 8.230 nan 0.000 0.544 41 V N 1.267 121.070 119.914 -0.185 0.000 2.255 41 V HA -0.123 3.996 4.120 -0.001 0.000 0.243 41 V C 2.786 178.778 176.094 -0.170 0.000 1.038 41 V CA 1.829 64.034 62.300 -0.158 0.000 1.008 41 V CB -0.913 30.849 31.823 -0.101 0.000 0.645 41 V HN 0.911 nan 8.190 nan 0.000 0.449 42 Q N -0.587 119.148 119.800 -0.108 0.000 2.197 42 Q HA -0.241 4.099 4.340 -0.001 0.000 0.207 42 Q C 2.380 178.330 176.000 -0.083 0.000 0.984 42 Q CA 1.994 57.800 55.803 0.005 0.000 0.869 42 Q CB -1.300 27.490 28.738 0.087 0.000 0.906 42 Q HN 0.696 nan 8.270 nan 0.000 0.426 43 C N 0.262 119.307 119.300 -0.424 0.000 2.413 43 C HA -0.175 4.285 4.460 -0.001 0.000 0.277 43 C C 2.713 177.358 174.990 -0.576 0.000 1.228 43 C CA 1.242 59.667 59.018 -0.988 0.000 1.731 43 C CB -0.757 25.969 27.740 -1.691 0.000 2.042 43 C HN 0.513 nan 8.230 nan 0.000 0.468 44 Q N 0.533 120.066 119.800 -0.445 0.000 2.331 44 Q HA -0.001 4.338 4.340 -0.001 0.000 0.203 44 Q C 2.128 178.017 176.000 -0.185 0.000 0.944 44 Q CA 1.182 56.834 55.803 -0.252 0.000 0.892 44 Q CB -0.318 28.273 28.738 -0.245 0.000 0.983 44 Q HN 0.635 nan 8.270 nan 0.000 0.482 45 K N -1.571 118.673 120.400 -0.259 0.000 2.186 45 K HA -0.072 4.248 4.320 -0.001 0.000 0.202 45 K C 0.836 177.083 176.600 -0.587 0.000 1.052 45 K CA 0.902 56.917 56.287 -0.453 0.000 0.965 45 K CB 0.047 32.187 32.500 -0.600 0.000 0.746 45 K HN 0.262 nan 8.250 nan 0.000 0.457 46 W N -0.595 120.664 121.300 -0.069 0.000 2.893 46 W HA 0.146 4.805 4.660 -0.000 0.000 0.253 46 W C 0.446 176.969 176.519 0.006 0.000 1.171 46 W CA -0.401 56.909 57.345 -0.059 0.000 1.480 46 W CB 0.981 30.384 29.460 -0.094 0.000 0.963 46 W HN -0.235 nan 8.180 nan 0.000 0.637 47 V N 3.776 123.883 119.914 0.321 0.000 2.462 47 V HA 0.267 4.386 4.120 -0.001 0.000 0.257 47 V C -1.416 174.914 176.094 0.394 0.000 0.944 47 V CA -2.045 60.447 62.300 0.321 0.000 0.903 47 V CB 0.754 32.736 31.823 0.265 0.000 1.128 47 V HN -0.188 nan 8.190 nan 0.000 0.486 48 P HA -0.198 nan 4.420 nan 0.000 0.217 48 P C 0.717 178.132 177.300 0.191 0.000 1.148 48 P CA 1.858 65.050 63.100 0.153 0.000 0.834 48 P CB 0.152 31.880 31.700 0.046 0.000 0.783 49 D N -0.391 120.102 120.400 0.154 0.000 2.460 49 D HA 0.086 4.726 4.640 -0.001 0.000 0.229 49 D C 0.688 177.034 176.300 0.076 0.000 1.170 49 D CA -0.470 53.595 54.000 0.108 0.000 0.827 49 D CB -0.634 40.204 40.800 0.064 0.000 0.973 49 D HN -0.039 nan 8.370 nan 0.000 0.496 50 G N 0.594 109.435 108.800 0.068 0.000 2.378 50 G HA2 0.254 4.214 3.960 -0.001 0.000 0.255 50 G HA3 0.254 4.214 3.960 -0.001 0.000 0.255 50 G C -0.437 174.309 174.900 -0.257 0.000 1.270 50 G CA -0.500 44.443 45.100 -0.262 0.000 0.876 50 G HN 0.032 nan 8.290 nan 0.000 0.521 51 K N 2.352 122.632 120.400 -0.200 0.000 2.316 51 K HA 0.297 4.616 4.320 -0.001 0.000 0.267 51 K C 0.314 176.805 176.600 -0.182 0.000 1.025 51 K CA -0.363 55.849 56.287 -0.126 0.000 0.896 51 K CB 1.712 34.187 32.500 -0.042 0.000 1.124 51 K HN 0.397 nan 8.250 nan 0.000 0.451 52 I N 5.490 125.942 120.570 -0.196 0.000 2.671 52 I HA -0.122 4.047 4.170 -0.001 0.000 0.285 52 I C 0.940 177.023 176.117 -0.056 0.000 1.148 52 I CA 0.017 61.214 61.300 -0.171 0.000 1.386 52 I CB 0.321 38.230 38.000 -0.152 0.000 1.406 52 I HN 0.628 nan 8.210 nan 0.000 0.540 53 I N 4.165 124.727 120.570 -0.013 0.000 2.333 53 I HA -0.024 4.146 4.170 -0.001 0.000 0.246 53 I C 1.201 177.350 176.117 0.054 0.000 1.106 53 I CA 1.263 62.582 61.300 0.030 0.000 1.411 53 I CB -0.814 37.218 38.000 0.053 0.000 1.082 53 I HN 0.534 nan 8.210 nan 0.000 0.420 54 T N 0.169 114.769 114.554 0.076 0.000 2.802 54 T HA 0.491 4.840 4.350 -0.001 0.000 0.311 54 T C -0.857 173.889 174.700 0.076 0.000 1.405 54 T CA -0.415 61.745 62.100 0.101 0.000 1.016 54 T CB 1.966 70.938 68.868 0.174 0.000 1.352 54 T HN 0.278 nan 8.240 nan 0.000 0.498 55 T N 0.593 115.175 114.554 0.046 0.000 2.906 55 T HA 0.864 5.214 4.350 -0.001 0.000 0.295 55 T C -1.225 173.457 174.700 -0.030 0.000 1.061 55 T CA -0.804 61.243 62.100 -0.089 0.000 1.000 55 T CB 1.275 70.096 68.868 -0.078 0.000 1.103 55 T HN 0.588 nan 8.240 nan 0.000 0.486 56 F N -1.174 118.828 119.950 0.087 0.000 2.578 56 F HA 0.826 5.353 4.527 -0.001 0.000 0.311 56 F C -0.683 175.169 175.800 0.087 0.000 1.094 56 F CA -1.042 57.009 58.000 0.085 0.000 0.923 56 F CB 1.646 40.709 39.000 0.105 0.000 1.230 56 F HN 0.632 nan 8.300 nan 0.000 0.450 57 T N 0.961 115.662 114.554 0.244 0.000 2.886 57 T HA 0.506 4.856 4.350 -0.001 0.000 0.292 57 T C -1.103 173.714 174.700 0.196 0.000 1.012 57 T CA -0.841 61.363 62.100 0.172 0.000 0.982 57 T CB 1.666 70.590 68.868 0.093 0.000 1.018 57 T HN 0.778 nan 8.240 nan 0.000 0.451 58 S N 2.946 118.756 115.700 0.183 0.000 2.520 58 S HA 0.370 4.840 4.470 -0.001 0.000 0.324 58 S C 1.211 175.874 174.600 0.106 0.000 1.069 58 S CA -0.819 57.468 58.200 0.145 0.000 1.121 58 S CB -0.111 63.183 63.200 0.156 0.000 0.971 58 S HN 0.645 nan 8.310 nan 0.000 0.463 59 L N 4.953 126.226 121.223 0.083 0.000 2.201 59 L HA -0.084 4.256 4.340 -0.001 0.000 0.212 59 L C 2.052 178.958 176.870 0.060 0.000 1.105 59 L CA 0.937 55.816 54.840 0.065 0.000 0.775 59 L CB -0.507 41.585 42.059 0.054 0.000 0.913 59 L HN 0.659 nan 8.230 nan 0.000 0.440 60 L N -0.113 121.147 121.223 0.062 0.000 1.955 60 L HA -0.205 4.135 4.340 -0.001 0.000 0.213 60 L C 2.466 179.375 176.870 0.065 0.000 1.072 60 L CA 2.081 56.955 54.840 0.057 0.000 0.755 60 L CB -0.690 41.402 42.059 0.055 0.000 0.888 60 L HN 0.388 nan 8.230 nan 0.000 0.432 61 S N -2.506 113.244 115.700 0.082 0.000 2.577 61 S HA 0.032 4.502 4.470 -0.001 0.000 0.219 61 S C 0.546 175.203 174.600 0.095 0.000 0.962 61 S CA 0.078 58.334 58.200 0.093 0.000 0.921 61 S CB 0.031 63.299 63.200 0.114 0.000 0.789 61 S HN 0.454 nan 8.310 nan 0.000 0.497 62 D N 1.286 121.739 120.400 0.088 0.000 2.701 62 D HA -0.146 4.493 4.640 -0.001 0.000 0.235 62 D C -0.919 175.442 176.300 0.101 0.000 1.155 62 D CA 0.911 54.961 54.000 0.084 0.000 0.649 62 D CB -1.726 39.110 40.800 0.060 0.000 1.050 62 D HN 0.422 nan 8.370 nan 0.000 0.425 63 T N 2.007 116.646 114.554 0.141 0.000 2.728 63 T HA 0.333 4.683 4.350 -0.001 0.000 0.296 63 T C 0.235 175.068 174.700 0.223 0.000 0.940 63 T CA -0.592 61.625 62.100 0.194 0.000 1.013 63 T CB 0.548 69.554 68.868 0.229 0.000 0.912 63 T HN 0.174 nan 8.240 nan 0.000 0.484 64 N N 1.577 120.367 118.700 0.151 0.000 2.402 64 N HA 0.786 5.526 4.740 -0.001 0.000 0.294 64 N C -0.158 175.293 175.510 -0.099 0.000 1.203 64 N CA -0.850 52.222 53.050 0.037 0.000 0.838 64 N CB 2.596 41.068 38.487 -0.026 0.000 1.306 64 N HN 0.714 nan 8.380 nan 0.000 0.510 65 G N -0.194 108.255 108.800 -0.586 0.000 2.495 65 G HA2 0.545 4.505 3.960 -0.001 0.000 0.294 65 G HA3 0.545 4.505 3.960 -0.001 0.000 0.294 65 G C -2.329 171.986 174.900 -0.975 0.000 1.397 65 G CA -0.613 43.964 45.100 -0.871 0.000 0.790 65 G HN 0.609 nan 8.290 nan 0.000 0.486 66 Y N -2.513 117.331 120.300 -0.760 0.000 2.624 66 Y HA 0.741 5.291 4.550 -0.001 0.000 0.334 66 Y C -1.252 174.519 175.900 -0.215 0.000 1.155 66 Y CA -1.553 56.270 58.100 -0.460 0.000 1.046 66 Y CB 1.184 39.471 38.460 -0.288 0.000 1.316 66 Y HN 0.525 nan 8.280 nan 0.000 0.457 67 V N 3.455 123.456 119.914 0.146 0.000 2.483 67 V HA 0.617 4.737 4.120 -0.001 0.000 0.295 67 V C -0.880 175.305 176.094 0.151 0.000 1.035 67 V CA -0.574 61.794 62.300 0.112 0.000 0.896 67 V CB 1.414 33.323 31.823 0.143 0.000 0.986 67 V HN 0.775 nan 8.190 nan 0.000 0.447 68 L N 5.298 126.595 121.223 0.124 0.000 2.408 68 L HA 0.686 5.025 4.340 -0.001 0.000 0.268 68 L C -0.483 176.415 176.870 0.047 0.000 0.986 68 L CA -0.258 54.596 54.840 0.025 0.000 0.820 68 L CB 1.744 43.788 42.059 -0.025 0.000 1.303 68 L HN 0.680 nan 8.230 nan 0.000 0.411 69 R N 2.370 122.865 120.500 -0.009 0.000 2.664 69 R HA 0.741 5.080 4.340 -0.001 0.000 0.286 69 R C -1.334 174.967 176.300 0.002 0.000 0.967 69 R CA -0.447 55.665 56.100 0.019 0.000 0.933 69 R CB 1.881 32.180 30.300 -0.002 0.000 1.146 69 R HN 0.682 nan 8.270 nan 0.000 0.468 70 S N 2.283 117.991 115.700 0.014 0.000 2.789 70 S HA 0.164 4.634 4.470 -0.001 0.000 0.286 70 S C -0.241 174.304 174.600 -0.092 0.000 1.153 70 S CA -0.781 57.421 58.200 0.003 0.000 1.084 70 S CB 1.137 64.390 63.200 0.088 0.000 1.036 70 S HN 0.680 nan 8.310 nan 0.000 0.484 71 D N 3.492 123.871 120.400 -0.035 0.000 2.219 71 D HA -0.063 4.577 4.640 -0.001 0.000 0.205 71 D C 1.608 177.841 176.300 -0.112 0.000 0.970 71 D CA 0.831 54.809 54.000 -0.035 0.000 0.851 71 D CB 0.221 41.068 40.800 0.078 0.000 0.943 71 D HN 0.633 nan 8.370 nan 0.000 0.488 72 K N 0.680 121.042 120.400 -0.063 0.000 2.002 72 K HA -0.112 4.208 4.320 -0.001 0.000 0.209 72 K C 1.748 178.288 176.600 -0.099 0.000 1.048 72 K CA 1.106 57.362 56.287 -0.051 0.000 0.930 72 K CB 0.126 32.622 32.500 -0.006 0.000 0.714 72 K HN 0.013 nan 8.250 nan 0.000 0.438 73 Q N 0.330 120.067 119.800 -0.106 0.000 2.403 73 Q HA 0.061 4.401 4.340 -0.001 0.000 0.203 73 Q C -0.703 175.132 176.000 -0.276 0.000 0.932 73 Q CA 0.126 55.859 55.803 -0.117 0.000 0.945 73 Q CB 0.411 29.147 28.738 -0.004 0.000 1.045 73 Q HN 0.157 nan 8.270 nan 0.000 0.511 74 K N 1.060 121.128 120.400 -0.552 0.000 3.278 74 K HA -0.171 4.149 4.320 -0.001 0.000 0.270 74 K C -0.996 175.174 176.600 -0.716 0.000 0.955 74 K CA 0.669 56.265 56.287 -1.152 0.000 0.723 74 K CB -1.807 30.245 32.500 -0.746 0.000 1.382 74 K HN 0.157 nan 8.250 nan 0.000 0.461 75 T N 0.383 114.643 114.554 -0.491 0.000 2.912 75 T HA 0.612 4.962 4.350 -0.001 0.000 0.299 75 T C -0.160 174.389 174.700 -0.250 0.000 1.052 75 T CA -0.755 61.126 62.100 -0.365 0.000 0.996 75 T CB 1.726 70.239 68.868 -0.593 0.000 1.070 75 T HN 0.164 nan 8.240 nan 0.000 0.465 76 I N 2.749 123.201 120.570 -0.197 0.000 2.355 76 I HA 0.390 4.559 4.170 -0.001 0.000 0.288 76 I C -1.080 174.931 176.117 -0.178 0.000 0.999 76 I CA -0.818 60.435 61.300 -0.078 0.000 1.163 76 I CB 0.899 38.908 38.000 0.015 0.000 1.316 76 I HN 0.568 nan 8.210 nan 0.000 0.454 77 Y N 6.265 126.555 120.300 -0.016 0.000 2.323 77 Y HA 0.523 5.073 4.550 -0.001 0.000 0.331 77 Y C -0.137 175.682 175.900 -0.135 0.000 1.092 77 Y CA -0.537 57.533 58.100 -0.051 0.000 1.150 77 Y CB 1.485 39.923 38.460 -0.037 0.000 1.200 77 Y HN 0.385 nan 8.280 nan 0.000 0.472 78 L N 4.507 125.712 121.223 -0.030 0.000 2.325 78 L HA 0.701 5.040 4.340 -0.001 0.000 0.281 78 L C -1.531 175.111 176.870 -0.380 0.000 1.004 78 L CA -0.786 53.911 54.840 -0.238 0.000 0.823 78 L CB 1.050 42.992 42.059 -0.195 0.000 1.236 78 L HN 0.431 nan 8.230 nan 0.000 0.415 79 V N 4.924 124.380 119.914 -0.765 0.000 2.656 79 V HA 0.545 4.665 4.120 -0.001 0.000 0.307 79 V C -0.732 174.925 176.094 -0.729 0.000 1.051 79 V CA -0.436 61.456 62.300 -0.680 0.000 0.893 79 V CB 2.027 33.227 31.823 -1.039 0.000 0.999 79 V HN 0.496 nan 8.190 nan 0.000 0.426 80 F N 3.141 122.985 119.950 -0.176 0.000 2.611 80 F HA 0.899 5.425 4.527 -0.000 0.000 0.324 80 F C 0.207 175.938 175.800 -0.115 0.000 1.061 80 F CA -0.877 57.065 58.000 -0.096 0.000 0.954 80 F CB 2.115 41.117 39.000 0.004 0.000 1.301 80 F HN 0.527 nan 8.300 nan 0.000 0.482 81 R N -0.064 120.507 120.500 0.118 0.000 2.629 81 R HA 0.767 5.107 4.340 -0.001 0.000 0.266 81 R C -0.880 175.449 176.300 0.047 0.000 1.051 81 R CA -1.034 55.045 56.100 -0.035 0.000 0.895 81 R CB 1.281 31.321 30.300 -0.434 0.000 1.246 81 R HN 0.781 nan 8.270 nan 0.000 0.459 82 G N 0.171 109.015 108.800 0.073 0.000 2.641 82 G HA2 0.281 4.241 3.960 -0.001 0.000 0.239 82 G HA3 0.281 4.241 3.960 -0.001 0.000 0.239 82 G C -0.680 174.267 174.900 0.079 0.000 1.402 82 G CA -0.521 44.630 45.100 0.084 0.000 1.046 82 G HN 0.608 nan 8.290 nan 0.000 0.565 83 T N 0.400 114.991 114.554 0.061 0.000 2.908 83 T HA -0.012 4.337 4.350 -0.001 0.000 0.301 83 T C 1.345 175.972 174.700 -0.122 0.000 1.019 83 T CA 0.377 62.478 62.100 0.001 0.000 1.152 83 T CB -0.006 68.860 68.868 -0.004 0.000 0.966 83 T HN 0.598 nan 8.240 nan 0.000 0.540 84 N N 2.740 121.322 118.700 -0.197 0.000 2.362 84 N HA -0.002 4.738 4.740 -0.001 0.000 0.204 84 N C 0.141 175.100 175.510 -0.918 0.000 1.166 84 N CA -0.261 52.343 53.050 -0.744 0.000 0.831 84 N CB -0.021 38.323 38.487 -0.239 0.000 1.008 84 N HN 0.464 nan 8.380 nan 0.000 0.472 85 S N -0.084 115.336 115.700 -0.466 0.000 2.473 85 S HA 0.309 4.778 4.470 -0.001 0.000 0.312 85 S C 0.190 174.681 174.600 -0.181 0.000 1.087 85 S CA -0.852 57.197 58.200 -0.252 0.000 1.077 85 S CB -0.609 62.538 63.200 -0.089 0.000 1.065 85 S HN 0.106 nan 8.310 nan 0.000 0.510 86 F N 2.013 122.032 119.950 0.115 0.000 2.473 86 F HA 0.275 4.801 4.527 -0.001 0.000 0.294 86 F C 2.445 178.309 175.800 0.106 0.000 1.103 86 F CA -0.049 58.039 58.000 0.146 0.000 1.442 86 F CB -0.255 38.888 39.000 0.238 0.000 1.097 86 F HN 0.430 nan 8.300 nan 0.000 0.547 87 R N -0.322 120.331 120.500 0.255 0.000 2.189 87 R HA -0.027 4.313 4.340 -0.001 0.000 0.218 87 R C 1.816 178.178 176.300 0.103 0.000 1.074 87 R CA 1.303 57.496 56.100 0.156 0.000 0.991 87 R CB -0.384 29.989 30.300 0.121 0.000 0.883 87 R HN 0.123 nan 8.270 nan 0.000 0.457 88 S N 0.029 115.782 115.700 0.088 0.000 2.503 88 S HA 0.135 4.604 4.470 -0.001 0.000 0.217 88 S C 1.740 176.376 174.600 0.061 0.000 0.999 88 S CA 0.413 58.645 58.200 0.054 0.000 0.914 88 S CB 0.714 63.935 63.200 0.035 0.000 0.782 88 S HN 0.392 nan 8.310 nan 0.000 0.520 89 A N 1.420 124.299 122.820 0.098 0.000 1.898 89 A HA 0.085 4.405 4.320 -0.001 0.000 0.214 89 A C 1.907 179.557 177.584 0.109 0.000 1.183 89 A CA 0.955 53.063 52.037 0.118 0.000 0.622 89 A CB -0.430 18.678 19.000 0.181 0.000 0.824 89 A HN 0.365 nan 8.150 nan 0.000 0.444 90 I N 0.427 121.064 120.570 0.112 0.000 2.162 90 I HA -0.167 4.003 4.170 -0.001 0.000 0.238 90 I C 2.857 178.995 176.117 0.034 0.000 1.076 90 I CA 2.227 63.575 61.300 0.079 0.000 1.353 90 I CB -0.704 37.344 38.000 0.081 0.000 1.063 90 I HN 0.490 nan 8.210 nan 0.000 0.408 91 T N -2.026 112.543 114.554 0.024 0.000 2.881 91 T HA -0.124 4.226 4.350 -0.001 0.000 0.270 91 T C 0.849 175.516 174.700 -0.055 0.000 1.068 91 T CA 1.257 63.348 62.100 -0.015 0.000 1.131 91 T CB -0.418 68.451 68.868 0.002 0.000 0.871 91 T HN 0.175 nan 8.240 nan 0.000 0.479 92 D N 0.854 121.232 120.400 -0.036 0.000 2.894 92 D HA 0.419 5.058 4.640 -0.001 0.000 0.248 92 D C -0.107 176.148 176.300 -0.075 0.000 1.291 92 D CA -0.267 53.701 54.000 -0.054 0.000 0.840 92 D CB 0.062 40.852 40.800 -0.017 0.000 1.044 92 D HN 0.521 nan 8.370 nan 0.000 0.484 93 I N -0.178 120.306 120.570 -0.143 0.000 2.793 93 I HA 0.347 4.516 4.170 -0.001 0.000 0.313 93 I C -0.843 175.075 176.117 -0.332 0.000 0.998 93 I CA -0.838 60.370 61.300 -0.154 0.000 1.140 93 I CB 1.809 39.767 38.000 -0.071 0.000 1.327 93 I HN -0.328 nan 8.210 nan 0.000 0.491 94 V N 5.639 125.398 119.914 -0.258 0.000 2.495 94 V HA 0.306 4.426 4.120 -0.001 0.000 0.298 94 V C -0.715 175.209 176.094 -0.283 0.000 1.031 94 V CA -0.432 61.658 62.300 -0.351 0.000 0.871 94 V CB 1.432 33.120 31.823 -0.224 0.000 0.988 94 V HN 0.467 nan 8.190 nan 0.000 0.432 95 F N 4.035 123.812 119.950 -0.288 0.000 2.759 95 F HA 0.332 4.859 4.527 -0.001 0.000 0.322 95 F C 0.896 176.608 175.800 -0.147 0.000 1.199 95 F CA -1.224 56.582 58.000 -0.324 0.000 1.272 95 F CB -0.739 37.859 39.000 -0.669 0.000 1.467 95 F HN 0.653 nan 8.300 nan 0.000 0.561 96 N N -1.273 117.362 118.700 -0.108 0.000 2.432 96 N HA 0.711 5.451 4.740 -0.001 0.000 0.292 96 N C -1.222 174.142 175.510 -0.244 0.000 1.193 96 N CA -0.698 52.298 53.050 -0.090 0.000 0.878 96 N CB 1.477 39.928 38.487 -0.060 0.000 1.252 96 N HN -0.075 nan 8.380 nan 0.000 0.520 97 F N -0.381 119.536 119.950 -0.054 0.000 2.575 97 F HA 0.562 5.089 4.527 -0.000 0.000 0.330 97 F C 0.258 176.008 175.800 -0.083 0.000 1.056 97 F CA -0.558 57.381 58.000 -0.101 0.000 0.964 97 F CB 2.331 41.245 39.000 -0.143 0.000 1.258 97 F HN 0.429 nan 8.300 nan 0.000 0.484 98 S N -0.141 115.667 115.700 0.181 0.000 2.599 98 S HA 0.380 4.850 4.470 -0.001 0.000 0.294 98 S C -1.573 173.084 174.600 0.096 0.000 1.094 98 S CA -0.896 57.363 58.200 0.099 0.000 0.931 98 S CB 1.667 64.913 63.200 0.076 0.000 1.093 98 S HN 0.383 nan 8.310 nan 0.000 0.488 99 D N 1.293 121.730 120.400 0.061 0.000 2.302 99 D HA 0.163 4.803 4.640 -0.001 0.000 0.248 99 D C -0.976 175.393 176.300 0.115 0.000 1.094 99 D CA 0.169 54.200 54.000 0.053 0.000 0.897 99 D CB 0.454 41.261 40.800 0.011 0.000 1.200 99 D HN 0.406 nan 8.370 nan 0.000 0.429 100 Y N 2.714 122.993 120.300 -0.036 0.000 2.676 100 Y HA 0.106 4.655 4.550 -0.001 0.000 0.338 100 Y C 1.395 177.275 175.900 -0.034 0.000 1.057 100 Y CA -0.417 57.667 58.100 -0.025 0.000 1.314 100 Y CB 0.244 38.703 38.460 -0.001 0.000 1.164 100 Y HN 0.291 nan 8.280 nan 0.000 0.509 101 K N 3.383 123.636 120.400 -0.246 0.000 2.160 101 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 101 K C -0.774 175.644 176.600 -0.304 0.000 1.047 101 K CA 1.738 57.889 56.287 -0.226 0.000 0.930 101 K CB -0.602 31.799 32.500 -0.165 0.000 0.720 101 K HN 0.531 nan 8.250 nan 0.000 0.450 102 P HA -0.063 nan 4.420 nan 0.000 0.221 102 P C -0.403 176.714 177.300 -0.306 0.000 1.150 102 P CA 0.882 63.735 63.100 -0.411 0.000 0.800 102 P CB 0.371 31.758 31.700 -0.523 0.000 0.787 103 V N 0.244 119.986 119.914 -0.287 0.000 2.531 103 V HA 0.231 4.350 4.120 -0.001 0.000 0.301 103 V C -0.088 175.987 176.094 -0.032 0.000 1.034 103 V CA -1.292 60.923 62.300 -0.143 0.000 0.865 103 V CB 1.737 33.445 31.823 -0.191 0.000 0.995 103 V HN -0.082 nan 8.190 nan 0.000 0.424 104 K N 3.611 124.001 120.400 -0.017 0.000 2.383 104 K HA 0.572 4.891 4.320 -0.001 0.000 0.286 104 K C 0.938 177.547 176.600 0.015 0.000 1.051 104 K CA 1.013 57.296 56.287 -0.005 0.000 0.974 104 K CB 0.445 32.941 32.500 -0.007 0.000 0.968 104 K HN 1.200 nan 8.250 nan 0.000 0.475 105 G N 1.674 110.475 108.800 0.002 0.000 2.213 105 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.236 105 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.236 105 G C 0.207 175.110 174.900 0.006 0.000 0.991 105 G CA -0.069 45.027 45.100 -0.007 0.000 0.629 105 G HN 1.054 nan 8.290 nan 0.000 0.517 106 A N 0.044 122.905 122.820 0.069 0.000 2.293 106 A HA 0.812 5.132 4.320 -0.001 0.000 0.302 106 A C 0.177 177.808 177.584 0.078 0.000 1.119 106 A CA 0.175 52.293 52.037 0.135 0.000 0.823 106 A CB 0.777 19.976 19.000 0.331 0.000 1.097 106 A HN 0.437 nan 8.150 nan 0.000 0.491 107 K N 0.484 120.870 120.400 -0.024 0.000 2.525 107 K HA 0.541 4.861 4.320 -0.001 0.000 0.254 107 K C -1.074 175.480 176.600 -0.077 0.000 0.934 107 K CA -0.652 55.583 56.287 -0.086 0.000 0.802 107 K CB 2.335 34.607 32.500 -0.379 0.000 1.295 107 K HN 0.680 nan 8.250 nan 0.000 0.433 108 V N -1.571 118.332 119.914 -0.017 0.000 3.103 108 V HA 0.449 4.569 4.120 -0.001 0.000 0.318 108 V C -0.092 176.094 176.094 0.154 0.000 1.114 108 V CA -1.029 61.197 62.300 -0.124 0.000 1.020 108 V CB 1.435 32.996 31.823 -0.437 0.000 1.085 108 V HN 0.861 nan 8.190 nan 0.000 0.446 109 H N 1.439 120.534 119.070 0.042 0.000 3.125 109 H HA 0.365 4.920 4.556 -0.001 0.000 0.310 109 H C 1.249 176.524 175.328 -0.088 0.000 0.980 109 H CA 0.873 56.872 56.048 -0.082 0.000 1.422 109 H CB 1.422 30.942 29.762 -0.403 0.000 1.432 109 H HN 1.012 nan 8.280 nan 0.000 0.577 110 A N 4.051 126.671 122.820 -0.334 0.000 1.908 110 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 110 A C 2.461 179.986 177.584 -0.099 0.000 1.181 110 A CA 1.692 53.618 52.037 -0.186 0.000 0.627 110 A CB -1.099 17.778 19.000 -0.205 0.000 0.818 110 A HN 0.884 nan 8.150 nan 0.000 0.445 111 G N -1.814 106.895 108.800 -0.152 0.000 2.430 111 G HA2 0.026 3.985 3.960 -0.001 0.000 0.216 111 G HA3 0.026 3.985 3.960 -0.001 0.000 0.216 111 G C 1.245 176.342 174.900 0.327 0.000 1.146 111 G CA 0.822 45.992 45.100 0.117 0.000 0.793 111 G HN 0.379 nan 8.290 nan 0.000 0.537 112 F N 0.271 120.429 119.950 0.345 0.000 2.163 112 F HA 0.173 4.699 4.527 -0.001 0.000 0.297 112 F C 2.342 178.232 175.800 0.151 0.000 1.094 112 F CA -0.299 57.796 58.000 0.158 0.000 1.290 112 F CB -1.081 37.946 39.000 0.043 0.000 1.017 112 F HN 0.087 nan 8.300 nan 0.000 0.483 113 L N 0.538 121.958 121.223 0.328 0.000 2.017 113 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 113 L C 2.657 179.677 176.870 0.251 0.000 1.073 113 L CA 2.188 57.189 54.840 0.269 0.000 0.745 113 L CB -1.121 41.055 42.059 0.194 0.000 0.894 113 L HN 0.195 nan 8.230 nan 0.000 0.432 114 S N -2.197 113.611 115.700 0.181 0.000 2.419 114 S HA -0.160 4.309 4.470 -0.001 0.000 0.233 114 S C 1.950 176.637 174.600 0.146 0.000 1.016 114 S CA 1.329 59.611 58.200 0.136 0.000 0.974 114 S CB -0.801 62.454 63.200 0.092 0.000 0.786 114 S HN 0.488 nan 8.310 nan 0.000 0.492 115 S N 0.364 116.180 115.700 0.194 0.000 2.428 115 S HA 0.038 4.507 4.470 -0.001 0.000 0.230 115 S C 1.403 176.105 174.600 0.171 0.000 1.014 115 S CA 0.844 59.150 58.200 0.177 0.000 0.957 115 S CB -0.508 62.815 63.200 0.205 0.000 0.784 115 S HN 0.715 nan 8.310 nan 0.000 0.499 116 Y N 2.284 122.644 120.300 0.099 0.000 2.220 116 Y HA 0.009 4.559 4.550 -0.001 0.000 0.291 116 Y C 1.992 177.943 175.900 0.085 0.000 1.129 116 Y CA 1.271 59.421 58.100 0.083 0.000 1.161 116 Y CB -0.282 38.221 38.460 0.073 0.000 0.997 116 Y HN 0.205 nan 8.280 nan 0.000 0.522 117 E N -0.207 119.956 120.200 -0.063 0.000 2.268 117 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 117 E C 1.982 178.496 176.600 -0.142 0.000 0.995 117 E CA 1.121 57.442 56.400 -0.131 0.000 0.836 117 E CB -0.065 29.633 29.700 -0.004 0.000 0.763 117 E HN 0.619 nan 8.360 nan 0.000 0.491 118 Q N -0.363 119.396 119.800 -0.069 0.000 2.297 118 Q HA -0.079 4.260 4.340 -0.001 0.000 0.204 118 Q C 1.724 177.684 176.000 -0.067 0.000 0.962 118 Q CA 1.209 56.990 55.803 -0.037 0.000 0.879 118 Q CB 0.488 29.244 28.738 0.031 0.000 0.947 118 Q HN 0.295 nan 8.270 nan 0.000 0.462 119 V N -4.288 115.543 119.914 -0.138 0.000 3.346 119 V HA 0.186 4.306 4.120 -0.001 0.000 0.309 119 V C 1.310 177.196 176.094 -0.346 0.000 1.457 119 V CA 0.094 62.286 62.300 -0.180 0.000 1.069 119 V CB 0.312 32.129 31.823 -0.010 0.000 0.944 119 V HN 0.120 nan 8.190 nan 0.000 0.449 120 V N 1.888 121.544 119.914 -0.430 0.000 2.453 120 V HA -0.110 4.009 4.120 -0.001 0.000 0.247 120 V C 1.954 177.746 176.094 -0.504 0.000 1.048 120 V CA 2.761 64.720 62.300 -0.569 0.000 1.049 120 V CB -0.689 30.752 31.823 -0.636 0.000 0.672 120 V HN 0.709 nan 8.190 nan 0.000 0.457 121 N N 0.209 118.717 118.700 -0.320 0.000 2.521 121 N HA -0.061 4.679 4.740 -0.001 0.000 0.188 121 N C 0.850 176.254 175.510 -0.176 0.000 1.146 121 N CA 0.969 53.890 53.050 -0.215 0.000 0.893 121 N CB 0.024 38.426 38.487 -0.141 0.000 0.975 121 N HN 0.548 nan 8.380 nan 0.000 0.451 122 D N -0.724 119.527 120.400 -0.248 0.000 2.327 122 D HA -0.042 4.597 4.640 -0.001 0.000 0.205 122 D C 1.240 177.447 176.300 -0.155 0.000 0.989 122 D CA 0.572 54.467 54.000 -0.176 0.000 0.873 122 D CB 0.201 40.890 40.800 -0.184 0.000 0.955 122 D HN 0.522 nan 8.370 nan 0.000 0.515 123 Y N -1.818 118.295 120.300 -0.311 0.000 2.607 123 Y HA 0.252 4.802 4.550 -0.001 0.000 0.276 123 Y C 1.885 177.813 175.900 0.048 0.000 1.117 123 Y CA -0.322 57.727 58.100 -0.085 0.000 1.273 123 Y CB -0.815 37.582 38.460 -0.104 0.000 1.282 123 Y HN -0.212 nan 8.280 nan 0.000 0.514 124 F N 2.962 122.429 119.950 -0.804 0.000 2.126 124 F HA 0.025 4.552 4.527 -0.001 0.000 0.299 124 F C -0.861 174.857 175.800 -0.137 0.000 1.096 124 F CA 1.591 59.296 58.000 -0.492 0.000 1.255 124 F CB -1.156 37.468 39.000 -0.627 0.000 0.997 124 F HN 0.076 nan 8.300 nan 0.000 0.479 125 P HA -0.116 nan 4.420 nan 0.000 0.221 125 P C 1.891 179.189 177.300 -0.002 0.000 1.150 125 P CA 1.259 64.377 63.100 0.029 0.000 0.800 125 P CB -0.042 31.684 31.700 0.043 0.000 0.787 126 V N -0.602 119.329 119.914 0.028 0.000 2.427 126 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 126 V C 2.444 178.559 176.094 0.034 0.000 1.051 126 V CA 1.502 63.835 62.300 0.055 0.000 1.048 126 V CB -1.044 30.850 31.823 0.117 0.000 0.666 126 V HN -0.024 nan 8.190 nan 0.000 0.456 127 V N -0.447 119.477 119.914 0.017 0.000 2.307 127 V HA -0.296 3.824 4.120 -0.001 0.000 0.245 127 V C 2.502 178.544 176.094 -0.086 0.000 1.045 127 V CA 1.955 64.245 62.300 -0.017 0.000 1.024 127 V CB -0.652 31.166 31.823 -0.008 0.000 0.651 127 V HN 0.563 nan 8.190 nan 0.000 0.449 128 Q N -0.389 119.304 119.800 -0.178 0.000 2.077 128 Q HA -0.315 4.025 4.340 -0.001 0.000 0.206 128 Q C 2.364 178.325 176.000 -0.065 0.000 0.989 128 Q CA 2.215 57.930 55.803 -0.147 0.000 0.853 128 Q CB -0.236 28.411 28.738 -0.152 0.000 0.907 128 Q HN 0.720 nan 8.270 nan 0.000 0.418 129 E N 0.169 120.345 120.200 -0.040 0.000 2.077 129 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 129 E C 2.012 178.604 176.600 -0.014 0.000 0.989 129 E CA 0.892 57.280 56.400 -0.021 0.000 0.800 129 E CB 0.219 29.917 29.700 -0.004 0.000 0.746 129 E HN 0.302 nan 8.360 nan 0.000 0.452 130 Q N -0.089 119.717 119.800 0.011 0.000 2.297 130 Q HA -0.068 4.272 4.340 -0.001 0.000 0.204 130 Q C 2.294 178.311 176.000 0.029 0.000 0.962 130 Q CA 0.593 56.430 55.803 0.057 0.000 0.879 130 Q CB 0.109 28.892 28.738 0.074 0.000 0.947 130 Q HN 0.435 nan 8.270 nan 0.000 0.462 131 L N -0.058 121.158 121.223 -0.011 0.000 2.240 131 L HA -0.072 4.267 4.340 -0.001 0.000 0.211 131 L C 1.992 178.829 176.870 -0.055 0.000 1.106 131 L CA 0.981 55.807 54.840 -0.023 0.000 0.793 131 L CB -0.368 41.678 42.059 -0.022 0.000 0.927 131 L HN 0.158 nan 8.230 nan 0.000 0.446 132 T N -0.099 114.417 114.554 -0.064 0.000 2.942 132 T HA -0.006 4.344 4.350 -0.001 0.000 0.265 132 T C 1.992 176.605 174.700 -0.144 0.000 1.062 132 T CA 1.061 63.112 62.100 -0.081 0.000 1.139 132 T CB 0.092 68.924 68.868 -0.060 0.000 0.883 132 T HN 0.389 nan 8.240 nan 0.000 0.468 133 A N 0.815 123.523 122.820 -0.186 0.000 1.968 133 A HA 0.021 4.340 4.320 -0.001 0.000 0.217 133 A C 0.616 177.767 177.584 -0.723 0.000 1.169 133 A CA 0.965 52.762 52.037 -0.401 0.000 0.638 133 A CB -0.250 18.536 19.000 -0.357 0.000 0.812 133 A HN 0.635 nan 8.150 nan 0.000 0.446 134 H N -1.879 117.019 119.070 -0.286 0.000 2.607 134 H HA 0.308 4.864 4.556 -0.001 0.000 0.248 134 H C -2.418 172.687 175.328 -0.372 0.000 1.355 134 H CA -1.289 54.441 56.048 -0.530 0.000 1.524 134 H CB 1.004 30.114 29.762 -1.087 0.000 1.563 134 H HN 0.198 nan 8.280 nan 0.000 0.509 135 P HA -0.091 nan 4.420 nan 0.000 0.236 135 P C 1.499 178.821 177.300 0.038 0.000 1.177 135 P CA 0.867 63.948 63.100 -0.031 0.000 0.773 135 P CB 0.412 32.090 31.700 -0.037 0.000 0.878 136 T N -5.981 108.627 114.554 0.091 0.000 3.044 136 T HA 0.060 4.409 4.350 -0.001 0.000 0.250 136 T C 0.559 175.443 174.700 0.307 0.000 1.081 136 T CA -0.001 62.208 62.100 0.182 0.000 1.040 136 T CB -0.626 68.362 68.868 0.201 0.000 0.962 136 T HN -0.178 nan 8.240 nan 0.000 0.506 137 Y N 3.038 123.353 120.300 0.026 0.000 2.301 137 Y HA 0.537 5.086 4.550 -0.001 0.000 0.328 137 Y C 0.777 176.664 175.900 -0.022 0.000 1.242 137 Y CA -2.056 56.038 58.100 -0.010 0.000 1.323 137 Y CB 0.750 39.193 38.460 -0.029 0.000 1.266 137 Y HN 0.214 nan 8.280 nan 0.000 0.527 138 K N 0.649 121.103 120.400 0.090 0.000 2.123 138 K HA 0.727 5.047 4.320 -0.001 0.000 0.248 138 K C -1.397 175.183 176.600 -0.032 0.000 0.969 138 K CA -1.056 55.244 56.287 0.022 0.000 0.882 138 K CB 1.470 33.964 32.500 -0.010 0.000 1.080 138 K HN 0.221 nan 8.250 nan 0.000 0.441 139 V N 3.112 123.012 119.914 -0.022 0.000 2.347 139 V HA 0.313 4.432 4.120 -0.001 0.000 0.280 139 V C -0.183 175.878 176.094 -0.055 0.000 1.021 139 V CA -0.713 61.560 62.300 -0.044 0.000 0.847 139 V CB 0.520 32.349 31.823 0.009 0.000 0.990 139 V HN 0.639 nan 8.190 nan 0.000 0.444 140 I N 5.219 125.709 120.570 -0.133 0.000 2.336 140 I HA 0.432 4.602 4.170 -0.001 0.000 0.292 140 I C -0.374 175.770 176.117 0.045 0.000 0.991 140 I CA -0.630 60.642 61.300 -0.046 0.000 1.227 140 I CB 1.903 39.833 38.000 -0.117 0.000 1.366 140 I HN 0.303 nan 8.210 nan 0.000 0.466 141 V N 5.070 125.037 119.914 0.089 0.000 2.483 141 V HA 0.596 4.715 4.120 -0.001 0.000 0.295 141 V C 0.037 176.223 176.094 0.153 0.000 1.035 141 V CA -0.277 62.091 62.300 0.112 0.000 0.896 141 V CB 1.694 33.591 31.823 0.124 0.000 0.986 141 V HN 0.816 nan 8.190 nan 0.000 0.447 142 T N 2.135 116.781 114.554 0.153 0.000 2.821 142 T HA 0.828 5.178 4.350 -0.001 0.000 0.306 142 T C -0.534 174.267 174.700 0.168 0.000 1.313 142 T CA 0.199 62.400 62.100 0.169 0.000 1.012 142 T CB 1.934 70.890 68.868 0.146 0.000 1.298 142 T HN 1.325 nan 8.240 nan 0.000 0.502 143 G N 1.295 110.195 108.800 0.166 0.000 2.489 143 G HA2 0.449 4.408 3.960 -0.001 0.000 0.291 143 G HA3 0.449 4.408 3.960 -0.001 0.000 0.291 143 G C -2.022 172.974 174.900 0.160 0.000 1.487 143 G CA -0.641 44.554 45.100 0.158 0.000 0.795 143 G HN 0.912 nan 8.290 nan 0.000 0.513 144 H N 0.358 119.477 119.070 0.082 0.000 2.567 144 H HA 0.696 5.252 4.556 -0.001 0.000 0.345 144 H C 1.076 176.493 175.328 0.148 0.000 1.169 144 H CA 0.566 56.654 56.048 0.067 0.000 1.227 144 H CB 2.013 31.845 29.762 0.116 0.000 1.607 144 H HN 0.985 nan 8.280 nan 0.000 0.534 145 S N 1.293 116.675 115.700 -0.530 0.000 4.110 145 S HA -0.305 4.165 4.470 -0.001 0.000 0.573 145 S C 1.843 176.397 174.600 -0.077 0.000 1.936 145 S CA 1.399 59.477 58.200 -0.204 0.000 4.227 145 S CB -1.185 62.024 63.200 0.015 0.000 0.327 145 S HN 0.673 nan 8.310 nan 0.000 0.532 146 L N 1.624 122.848 121.223 0.003 0.000 2.265 146 L HA -0.038 4.302 4.340 -0.001 0.000 0.215 146 L C 2.641 179.389 176.870 -0.204 0.000 1.117 146 L CA 1.666 56.389 54.840 -0.194 0.000 0.782 146 L CB -1.437 40.565 42.059 -0.095 0.000 0.914 146 L HN 0.798 nan 8.230 nan 0.000 0.441 147 G N -0.288 108.492 108.800 -0.033 0.000 2.471 147 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.219 147 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.219 147 G C 1.523 176.410 174.900 -0.021 0.000 1.125 147 G CA 0.676 45.793 45.100 0.027 0.000 0.775 147 G HN 0.492 nan 8.290 nan 0.000 0.548 148 G N 0.723 109.486 108.800 -0.062 0.000 2.448 148 G HA2 0.161 4.121 3.960 -0.001 0.000 0.218 148 G HA3 0.161 4.121 3.960 -0.001 0.000 0.218 148 G C 1.903 176.731 174.900 -0.119 0.000 1.135 148 G CA 1.248 46.324 45.100 -0.040 0.000 0.784 148 G HN 0.538 nan 8.290 nan 0.000 0.543 149 A N 0.268 122.916 122.820 -0.288 0.000 1.929 149 A HA 0.007 4.327 4.320 -0.001 0.000 0.216 149 A C 2.397 179.794 177.584 -0.311 0.000 1.176 149 A CA 1.587 53.418 52.037 -0.343 0.000 0.628 149 A CB -0.244 18.277 19.000 -0.797 0.000 0.816 149 A HN 0.271 nan 8.150 nan 0.000 0.444 150 Q N -0.109 119.458 119.800 -0.389 0.000 2.124 150 Q HA -0.086 4.254 4.340 -0.001 0.000 0.202 150 Q C 2.333 177.919 176.000 -0.690 0.000 0.977 150 Q CA 1.637 57.092 55.803 -0.579 0.000 0.850 150 Q CB -0.910 27.236 28.738 -0.987 0.000 0.901 150 Q HN 0.646 nan 8.270 nan 0.000 0.429 151 A N 0.795 123.367 122.820 -0.414 0.000 1.898 151 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 151 A C 2.121 179.621 177.584 -0.140 0.000 1.181 151 A CA 1.298 53.267 52.037 -0.114 0.000 0.620 151 A CB -0.571 18.482 19.000 0.088 0.000 0.819 151 A HN 0.326 nan 8.150 nan 0.000 0.442 152 L N -0.400 120.704 121.223 -0.198 0.000 2.093 152 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 152 L C 2.118 178.874 176.870 -0.191 0.000 1.085 152 L CA 1.563 56.230 54.840 -0.288 0.000 0.755 152 L CB -0.463 41.410 42.059 -0.310 0.000 0.904 152 L HN 0.363 nan 8.230 nan 0.000 0.435 153 L N -0.730 120.354 121.223 -0.231 0.000 2.217 153 L HA -0.056 4.284 4.340 -0.001 0.000 0.211 153 L C 2.558 179.210 176.870 -0.363 0.000 1.107 153 L CA 0.832 55.483 54.840 -0.315 0.000 0.783 153 L CB -0.778 40.912 42.059 -0.616 0.000 0.919 153 L HN 0.349 nan 8.230 nan 0.000 0.442 154 A N 0.162 122.836 122.820 -0.243 0.000 1.898 154 A HA -0.014 4.305 4.320 -0.001 0.000 0.214 154 A C 2.382 180.098 177.584 0.220 0.000 1.183 154 A CA 1.387 53.507 52.037 0.138 0.000 0.622 154 A CB -1.060 18.058 19.000 0.197 0.000 0.824 154 A HN 0.381 nan 8.150 nan 0.000 0.444 155 G N -1.213 107.640 108.800 0.089 0.000 2.448 155 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.218 155 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.218 155 G C 1.424 176.401 174.900 0.130 0.000 1.135 155 G CA 0.984 46.142 45.100 0.097 0.000 0.784 155 G HN 0.314 nan 8.290 nan 0.000 0.543 156 M N 0.529 120.193 119.600 0.106 0.000 2.349 156 M HA 0.059 4.539 4.480 -0.001 0.000 0.266 156 M C 1.833 178.348 176.300 0.357 0.000 1.076 156 M CA 0.966 56.401 55.300 0.225 0.000 1.126 156 M CB -0.442 32.323 32.600 0.275 0.000 1.392 156 M HN 0.222 nan 8.290 nan 0.000 0.440 157 D N 0.150 120.743 120.400 0.321 0.000 2.213 157 D HA 0.002 4.642 4.640 -0.001 0.000 0.205 157 D C 2.119 178.674 176.300 0.425 0.000 0.961 157 D CA 0.529 54.730 54.000 0.335 0.000 0.853 157 D CB 0.278 41.290 40.800 0.353 0.000 0.967 157 D HN 0.220 nan 8.370 nan 0.000 0.496 158 L N -0.223 121.306 121.223 0.509 0.000 2.083 158 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 158 L C 2.078 179.162 176.870 0.357 0.000 1.083 158 L CA 0.932 56.077 54.840 0.508 0.000 0.752 158 L CB -0.485 41.797 42.059 0.371 0.000 0.899 158 L HN 0.194 nan 8.230 nan 0.000 0.433 159 Y N 0.796 121.215 120.300 0.198 0.000 2.224 159 Y HA -0.290 4.260 4.550 -0.001 0.000 0.289 159 Y C 2.578 178.570 175.900 0.153 0.000 1.146 159 Y CA 1.712 59.896 58.100 0.139 0.000 1.182 159 Y CB -0.135 38.384 38.460 0.098 0.000 0.983 159 Y HN 0.216 nan 8.280 nan 0.000 0.524 160 Q N -0.675 119.240 119.800 0.193 0.000 2.137 160 Q HA -0.012 4.327 4.340 -0.001 0.000 0.198 160 Q C 1.628 177.644 176.000 0.026 0.000 0.960 160 Q CA 1.204 57.053 55.803 0.076 0.000 0.847 160 Q CB 0.089 28.921 28.738 0.157 0.000 0.915 160 Q HN 0.365 nan 8.270 nan 0.000 0.448 161 R N -0.088 120.484 120.500 0.122 0.000 2.509 161 R HA 0.136 4.476 4.340 -0.001 0.000 0.300 161 R C -0.486 175.957 176.300 0.238 0.000 0.985 161 R CA -0.003 56.172 56.100 0.124 0.000 1.092 161 R CB 0.857 31.171 30.300 0.022 0.000 1.237 161 R HN -0.099 nan 8.270 nan 0.000 0.546 162 E N 0.467 120.784 120.200 0.196 0.000 2.316 162 E HA 0.246 4.595 4.350 -0.001 0.000 0.254 162 E C -2.282 174.343 176.600 0.041 0.000 0.902 162 E CA -2.652 53.838 56.400 0.149 0.000 0.801 162 E CB 1.570 31.358 29.700 0.147 0.000 1.270 162 E HN -0.205 nan 8.360 nan 0.000 0.414 163 P HA -0.113 nan 4.420 nan 0.000 0.216 163 P C 0.607 177.901 177.300 -0.011 0.000 1.150 163 P CA 1.099 64.187 63.100 -0.020 0.000 0.837 163 P CB 0.261 31.955 31.700 -0.010 0.000 0.786 164 R N -1.573 118.931 120.500 0.007 0.000 2.285 164 R HA 0.014 4.353 4.340 -0.001 0.000 0.213 164 R C 0.137 176.456 176.300 0.032 0.000 1.068 164 R CA 0.328 56.437 56.100 0.015 0.000 1.004 164 R CB -0.383 29.924 30.300 0.010 0.000 0.873 164 R HN 0.164 nan 8.270 nan 0.000 0.467 165 L N 0.476 121.726 121.223 0.045 0.000 2.309 165 L HA 0.335 4.675 4.340 -0.001 0.000 0.282 165 L C 0.308 177.261 176.870 0.138 0.000 1.036 165 L CA -0.027 54.867 54.840 0.089 0.000 0.806 165 L CB 1.436 43.563 42.059 0.112 0.000 1.220 165 L HN 0.039 nan 8.230 nan 0.000 0.429 166 S N 3.341 119.142 115.700 0.167 0.000 2.727 166 S HA 0.593 5.063 4.470 -0.001 0.000 0.278 166 S C -2.599 172.084 174.600 0.139 0.000 1.186 166 S CA -0.886 57.455 58.200 0.234 0.000 0.836 166 S CB 1.415 64.709 63.200 0.156 0.000 1.186 166 S HN 0.297 nan 8.310 nan 0.000 0.499 167 P HA 0.122 nan 4.420 nan 0.000 0.236 167 P C 0.472 177.788 177.300 0.027 0.000 1.172 167 P CA 0.899 64.008 63.100 0.016 0.000 0.759 167 P CB -0.104 31.584 31.700 -0.019 0.000 0.843 168 K N -0.691 119.736 120.400 0.045 0.000 2.262 168 K HA 0.051 4.370 4.320 -0.001 0.000 0.200 168 K C 1.224 177.850 176.600 0.042 0.000 1.049 168 K CA 1.198 57.509 56.287 0.040 0.000 0.979 168 K CB -0.091 32.434 32.500 0.041 0.000 0.773 168 K HN 0.353 nan 8.250 nan 0.000 0.474 169 N N -0.490 118.240 118.700 0.050 0.000 2.167 169 N HA 0.085 4.825 4.740 -0.001 0.000 0.234 169 N C -0.876 174.663 175.510 0.048 0.000 1.312 169 N CA -0.303 52.775 53.050 0.048 0.000 0.861 169 N CB 0.518 39.037 38.487 0.053 0.000 1.217 169 N HN -0.112 nan 8.380 nan 0.000 0.504 170 L N 1.057 122.312 121.223 0.054 0.000 2.356 170 L HA 0.626 4.966 4.340 -0.001 0.000 0.277 170 L C -1.096 175.792 176.870 0.029 0.000 0.996 170 L CA -0.322 54.549 54.840 0.052 0.000 0.822 170 L CB 2.045 44.154 42.059 0.084 0.000 1.256 170 L HN 0.028 nan 8.230 nan 0.000 0.413 171 S N 4.522 120.245 115.700 0.038 0.000 2.568 171 S HA 0.817 5.287 4.470 -0.001 0.000 0.293 171 S C -0.953 173.680 174.600 0.055 0.000 1.089 171 S CA -0.500 57.724 58.200 0.041 0.000 0.945 171 S CB 1.405 64.679 63.200 0.123 0.000 1.077 171 S HN 0.509 nan 8.310 nan 0.000 0.485 172 I N 2.433 123.005 120.570 0.004 0.000 2.569 172 I HA 0.494 4.664 4.170 -0.001 0.000 0.290 172 I C -1.647 174.501 176.117 0.053 0.000 1.088 172 I CA -0.411 60.934 61.300 0.075 0.000 1.047 172 I CB 1.800 39.798 38.000 -0.002 0.000 1.237 172 I HN 0.465 nan 8.210 nan 0.000 0.421 173 F N 3.106 123.086 119.950 0.050 0.000 2.539 173 F HA 0.583 5.109 4.527 -0.000 0.000 0.318 173 F C 0.149 176.003 175.800 0.090 0.000 1.135 173 F CA -0.542 57.481 58.000 0.038 0.000 0.915 173 F CB 2.475 41.395 39.000 -0.133 0.000 1.176 173 F HN 0.358 nan 8.300 nan 0.000 0.440 174 T N 0.453 115.142 114.554 0.224 0.000 2.900 174 T HA 0.801 5.151 4.350 -0.001 0.000 0.295 174 T C -1.038 173.679 174.700 0.028 0.000 1.044 174 T CA -0.862 61.325 62.100 0.145 0.000 0.995 174 T CB 1.501 70.462 68.868 0.155 0.000 1.072 174 T HN 0.563 nan 8.240 nan 0.000 0.473 175 V N -0.481 119.404 119.914 -0.050 0.000 2.555 175 V HA 0.856 4.976 4.120 -0.001 0.000 0.302 175 V C 1.190 177.115 176.094 -0.283 0.000 1.038 175 V CA -0.040 62.074 62.300 -0.310 0.000 0.887 175 V CB 0.356 31.739 31.823 -0.733 0.000 0.991 175 V HN 1.838 nan 8.190 nan 0.000 0.434 176 G N 2.483 111.187 108.800 -0.159 0.000 2.162 176 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.260 176 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.260 176 G C 0.652 175.508 174.900 -0.074 0.000 0.976 176 G CA 0.104 45.207 45.100 0.005 0.000 0.655 176 G HN 1.949 nan 8.290 nan 0.000 0.533 177 G N 1.122 109.883 108.800 -0.065 0.000 2.340 177 G HA2 0.503 4.463 3.960 -0.001 0.000 0.245 177 G HA3 0.503 4.463 3.960 -0.001 0.000 0.245 177 G C -1.202 173.718 174.900 0.033 0.000 1.294 177 G CA 0.019 45.103 45.100 -0.026 0.000 0.896 177 G HN 0.362 nan 8.290 nan 0.000 0.522 178 P HA 0.130 nan 4.420 nan 0.000 0.272 178 P C 0.068 177.386 177.300 0.031 0.000 1.240 178 P CA -0.362 62.725 63.100 -0.022 0.000 0.791 178 P CB 1.187 32.866 31.700 -0.034 0.000 0.978 179 R N 0.286 120.660 120.500 -0.210 0.000 2.694 179 R HA 0.226 4.566 4.340 -0.001 0.000 0.268 179 R C 0.909 177.241 176.300 0.054 0.000 1.061 179 R CA -0.454 55.486 56.100 -0.266 0.000 1.133 179 R CB 0.207 30.268 30.300 -0.398 0.000 1.020 179 R HN 0.279 nan 8.270 nan 0.000 0.475 180 V N 0.113 120.159 119.914 0.219 0.000 3.371 180 V HA 0.256 4.375 4.120 -0.001 0.000 0.246 180 V C 0.664 176.873 176.094 0.191 0.000 1.303 180 V CA 0.851 63.299 62.300 0.246 0.000 1.156 180 V CB 1.126 33.032 31.823 0.137 0.000 0.929 180 V HN 0.956 nan 8.190 nan 0.000 0.459 181 G N 0.362 109.312 108.800 0.249 0.000 2.708 181 G HA2 0.416 4.376 3.960 -0.001 0.000 0.289 181 G HA3 0.416 4.376 3.960 -0.001 0.000 0.289 181 G C -0.993 174.056 174.900 0.247 0.000 1.416 181 G CA -0.466 44.672 45.100 0.063 0.000 0.829 181 G HN 0.427 nan 8.290 nan 0.000 0.480 182 N N -0.306 118.452 118.700 0.097 0.000 2.327 182 N HA 0.367 5.107 4.740 -0.001 0.000 0.257 182 N C -1.715 173.857 175.510 0.103 0.000 1.281 182 N CA -0.934 52.098 53.050 -0.030 0.000 0.942 182 N CB 1.385 39.625 38.487 -0.411 0.000 1.199 182 N HN 0.088 nan 8.380 nan 0.000 0.532 183 P HA -0.114 nan 4.420 nan 0.000 0.215 183 P C 0.965 178.350 177.300 0.142 0.000 1.153 183 P CA 1.506 64.668 63.100 0.102 0.000 0.853 183 P CB -0.060 31.669 31.700 0.049 0.000 0.788 184 T N -0.967 113.651 114.554 0.107 0.000 2.833 184 T HA -0.171 4.179 4.350 -0.001 0.000 0.269 184 T C 1.416 176.276 174.700 0.268 0.000 1.054 184 T CA 1.073 63.270 62.100 0.163 0.000 1.135 184 T CB -0.908 68.015 68.868 0.093 0.000 0.869 184 T HN 0.091 nan 8.240 nan 0.000 0.466 185 F N 2.067 122.072 119.950 0.092 0.000 2.163 185 F HA 0.157 4.684 4.527 -0.001 0.000 0.297 185 F C 2.386 178.276 175.800 0.149 0.000 1.094 185 F CA 0.782 58.839 58.000 0.094 0.000 1.290 185 F CB -0.618 38.351 39.000 -0.052 0.000 1.017 185 F HN 0.123 nan 8.300 nan 0.000 0.483 186 A N -0.112 122.788 122.820 0.134 0.000 1.908 186 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 186 A C 2.140 179.708 177.584 -0.026 0.000 1.181 186 A CA 1.876 53.928 52.037 0.025 0.000 0.627 186 A CB -1.754 17.345 19.000 0.165 0.000 0.818 186 A HN 0.671 nan 8.150 nan 0.000 0.445 187 Y N -1.108 119.185 120.300 -0.013 0.000 2.145 187 Y HA -0.265 4.284 4.550 -0.000 0.000 0.286 187 Y C 2.240 178.115 175.900 -0.042 0.000 1.145 187 Y CA 2.006 60.099 58.100 -0.012 0.000 1.148 187 Y CB -0.787 37.689 38.460 0.028 0.000 0.981 187 Y HN 0.445 nan 8.280 nan 0.000 0.507 188 Y N -0.014 120.180 120.300 -0.177 0.000 2.256 188 Y HA -0.213 4.336 4.550 -0.001 0.000 0.288 188 Y C 2.116 177.797 175.900 -0.365 0.000 1.155 188 Y CA 1.893 59.845 58.100 -0.246 0.000 1.203 188 Y CB -0.720 37.706 38.460 -0.056 0.000 0.980 188 Y HN 0.020 nan 8.280 nan 0.000 0.530 189 V N 1.452 121.011 119.914 -0.592 0.000 2.358 189 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 189 V C 2.304 178.071 176.094 -0.546 0.000 1.047 189 V CA 2.242 64.140 62.300 -0.670 0.000 1.035 189 V CB -0.735 30.744 31.823 -0.573 0.000 0.658 189 V HN 0.658 nan 8.190 nan 0.000 0.452 190 E N 0.868 120.813 120.200 -0.425 0.000 2.427 190 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 190 E C 1.992 178.347 176.600 -0.410 0.000 1.028 190 E CA 1.140 57.339 56.400 -0.335 0.000 0.864 190 E CB -0.266 29.297 29.700 -0.227 0.000 0.813 190 E HN 0.642 nan 8.360 nan 0.000 0.514 191 S N 0.377 115.736 115.700 -0.567 0.000 2.470 191 S HA -0.134 4.336 4.470 -0.001 0.000 0.225 191 S C 2.141 176.475 174.600 -0.444 0.000 1.006 191 S CA 0.948 58.842 58.200 -0.509 0.000 0.934 191 S CB -0.637 62.213 63.200 -0.583 0.000 0.778 191 S HN 0.473 nan 8.310 nan 0.000 0.517 192 T N -1.771 112.410 114.554 -0.621 0.000 2.821 192 T HA 0.262 4.612 4.350 -0.001 0.000 0.267 192 T C 1.929 176.328 174.700 -0.502 0.000 1.046 192 T CA 1.401 63.074 62.100 -0.712 0.000 1.139 192 T CB -1.194 66.992 68.868 -1.138 0.000 0.871 192 T HN 1.340 nan 8.240 nan 0.000 0.454 193 G N 1.152 109.718 108.800 -0.390 0.000 2.176 193 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.253 193 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.253 193 G C 0.060 174.822 174.900 -0.230 0.000 0.979 193 G CA -0.067 44.883 45.100 -0.248 0.000 0.641 193 G HN 0.582 nan 8.290 nan 0.000 0.530 194 I N 2.950 123.328 120.570 -0.320 0.000 2.662 194 I HA 0.169 4.339 4.170 -0.001 0.000 0.285 194 I C -1.354 174.674 176.117 -0.150 0.000 1.161 194 I CA -2.413 58.749 61.300 -0.230 0.000 1.415 194 I CB -0.086 37.740 38.000 -0.291 0.000 1.385 194 I HN 0.018 nan 8.210 nan 0.000 0.552 195 P HA 0.067 nan 4.420 nan 0.000 0.266 195 P C -0.816 176.436 177.300 -0.081 0.000 1.215 195 P CA 0.071 63.113 63.100 -0.097 0.000 0.763 195 P CB 0.339 31.978 31.700 -0.101 0.000 0.806 196 F N 3.971 123.757 119.950 -0.273 0.000 2.507 196 F HA 0.318 4.845 4.527 -0.001 0.000 0.328 196 F C -0.639 174.981 175.800 -0.300 0.000 1.136 196 F CA -0.987 56.838 58.000 -0.293 0.000 0.930 196 F CB 1.805 40.676 39.000 -0.214 0.000 1.166 196 F HN 0.159 nan 8.300 nan 0.000 0.436 197 Q N 6.712 126.181 119.800 -0.551 0.000 2.381 197 Q HA 0.345 4.684 4.340 -0.001 0.000 0.263 197 Q C -0.706 174.940 176.000 -0.590 0.000 1.030 197 Q CA -0.427 55.056 55.803 -0.533 0.000 0.772 197 Q CB 1.887 30.374 28.738 -0.418 0.000 1.232 197 Q HN 0.700 nan 8.270 nan 0.000 0.476 198 R N 1.496 121.573 120.500 -0.706 0.000 2.230 198 R HA 0.352 4.692 4.340 -0.001 0.000 0.337 198 R C -0.179 175.904 176.300 -0.363 0.000 1.063 198 R CA -0.247 55.517 56.100 -0.560 0.000 0.935 198 R CB 0.596 30.491 30.300 -0.675 0.000 1.121 198 R HN 0.256 nan 8.270 nan 0.000 0.486 199 T N 2.421 116.835 114.554 -0.234 0.000 2.889 199 T HA 0.281 4.631 4.350 -0.001 0.000 0.291 199 T C -0.252 174.488 174.700 0.067 0.000 0.995 199 T CA -0.463 61.567 62.100 -0.117 0.000 1.092 199 T CB 1.436 70.308 68.868 0.006 0.000 0.954 199 T HN 0.374 nan 8.240 nan 0.000 0.506 200 V N 3.292 123.301 119.914 0.159 0.000 2.760 200 V HA 0.590 4.710 4.120 -0.001 0.000 0.309 200 V C -1.350 174.929 176.094 0.308 0.000 1.077 200 V CA -0.950 61.514 62.300 0.273 0.000 0.910 200 V CB 1.923 33.759 31.823 0.022 0.000 1.008 200 V HN 0.995 nan 8.190 nan 0.000 0.424 201 H N 5.886 124.944 119.070 -0.021 0.000 2.556 201 H HA 0.566 5.122 4.556 -0.001 0.000 0.310 201 H C 0.725 176.021 175.328 -0.053 0.000 1.057 201 H CA 0.380 56.224 56.048 -0.340 0.000 1.264 201 H CB 0.756 29.802 29.762 -1.194 0.000 1.404 201 H HN 0.963 nan 8.280 nan 0.000 0.462 202 K N 2.460 122.684 120.400 -0.295 0.000 1.691 202 K HA -0.381 3.939 4.320 -0.001 0.000 0.123 202 K C 0.716 177.485 176.600 0.282 0.000 1.045 202 K CA 2.020 58.225 56.287 -0.137 0.000 0.330 202 K CB -0.647 31.508 32.500 -0.575 0.000 0.652 202 K HN 0.668 nan 8.250 nan 0.000 0.869 203 R N 2.017 122.573 120.500 0.093 0.000 2.335 203 R HA 0.045 4.385 4.340 -0.001 0.000 0.223 203 R C -0.066 176.316 176.300 0.136 0.000 0.940 203 R CA -0.059 56.130 56.100 0.148 0.000 1.086 203 R CB -0.286 30.078 30.300 0.107 0.000 1.073 203 R HN 0.346 nan 8.270 nan 0.000 0.504 204 D N 1.481 121.961 120.400 0.133 0.000 2.662 204 D HA -0.125 4.514 4.640 -0.001 0.000 0.233 204 D C 1.226 177.602 176.300 0.126 0.000 1.129 204 D CA 0.399 54.482 54.000 0.138 0.000 0.851 204 D CB 0.606 41.530 40.800 0.206 0.000 1.152 204 D HN 0.115 nan 8.370 nan 0.000 0.507 205 I N 3.422 124.029 120.570 0.063 0.000 2.226 205 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 205 I C 2.290 178.401 176.117 -0.010 0.000 1.100 205 I CA 0.417 61.757 61.300 0.066 0.000 1.374 205 I CB -0.369 37.631 38.000 -0.001 0.000 1.057 205 I HN 0.307 nan 8.210 nan 0.000 0.413 206 V N 1.507 121.306 119.914 -0.192 0.000 2.407 206 V HA -0.135 3.985 4.120 -0.001 0.000 0.248 206 V C -0.513 175.475 176.094 -0.177 0.000 1.055 206 V CA 1.840 63.991 62.300 -0.249 0.000 1.049 206 V CB -1.917 29.577 31.823 -0.547 0.000 0.662 206 V HN 0.333 nan 8.190 nan 0.000 0.455 207 P HA -0.081 nan 4.420 nan 0.000 0.239 207 P C 1.021 178.157 177.300 -0.272 0.000 1.184 207 P CA 1.177 64.172 63.100 -0.174 0.000 0.760 207 P CB -0.134 31.398 31.700 -0.280 0.000 0.884 208 H N -2.182 116.851 119.070 -0.062 0.000 2.586 208 H HA 0.257 4.813 4.556 -0.001 0.000 0.273 208 H C 0.352 175.563 175.328 -0.194 0.000 0.997 208 H CA 0.173 56.153 56.048 -0.114 0.000 1.177 208 H CB 0.604 30.301 29.762 -0.108 0.000 1.471 208 H HN -0.021 nan 8.280 nan 0.000 0.538 209 V N 1.819 121.638 119.914 -0.158 0.000 2.769 209 V HA 0.289 4.409 4.120 -0.001 0.000 0.312 209 V C -2.268 173.552 176.094 -0.456 0.000 1.061 209 V CA -2.361 59.752 62.300 -0.311 0.000 0.931 209 V CB 2.354 34.087 31.823 -0.149 0.000 1.010 209 V HN -0.050 nan 8.190 nan 0.000 0.433 210 P HA 0.139 nan 4.420 nan 0.000 0.265 210 P C -2.546 174.199 177.300 -0.926 0.000 1.187 210 P CA -0.522 61.714 63.100 -1.440 0.000 0.766 210 P CB -0.081 30.358 31.700 -2.102 0.000 0.820 211 P HA 0.122 nan 4.420 nan 0.000 0.276 211 P C 0.387 177.702 177.300 0.024 0.000 1.261 211 P CA -0.115 62.848 63.100 -0.228 0.000 0.800 211 P CB 0.798 32.420 31.700 -0.131 0.000 1.066 212 Q N 0.081 119.916 119.800 0.057 0.000 2.291 212 Q HA -0.092 4.248 4.340 -0.001 0.000 0.205 212 Q C 1.966 178.045 176.000 0.131 0.000 0.970 212 Q CA 1.691 57.562 55.803 0.113 0.000 0.876 212 Q CB -0.384 28.395 28.738 0.067 0.000 0.935 212 Q HN 0.570 nan 8.270 nan 0.000 0.455 213 S N -0.061 115.715 115.700 0.128 0.000 2.419 213 S HA -0.108 4.361 4.470 -0.001 0.000 0.233 213 S C 1.419 176.034 174.600 0.025 0.000 1.016 213 S CA 0.738 58.976 58.200 0.064 0.000 0.974 213 S CB -0.352 62.876 63.200 0.047 0.000 0.786 213 S HN 0.270 nan 8.310 nan 0.000 0.492 214 F N 2.225 122.234 119.950 0.099 0.000 2.811 214 F HA 0.379 4.906 4.527 -0.000 0.000 0.301 214 F C 1.989 177.952 175.800 0.270 0.000 1.151 214 F CA 0.205 58.321 58.000 0.193 0.000 1.412 214 F CB -0.100 39.027 39.000 0.212 0.000 1.113 214 F HN 0.458 nan 8.300 nan 0.000 0.579 215 G N -0.744 108.262 108.800 0.343 0.000 2.148 215 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.203 215 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.203 215 G C 0.043 175.081 174.900 0.229 0.000 0.993 215 G CA -0.742 44.489 45.100 0.218 0.000 0.661 215 G HN 0.143 nan 8.290 nan 0.000 0.518 216 F N -0.370 119.698 119.950 0.197 0.000 2.385 216 F HA 0.822 5.349 4.527 -0.000 0.000 0.336 216 F C 0.393 176.228 175.800 0.059 0.000 1.100 216 F CA -0.929 57.154 58.000 0.137 0.000 1.116 216 F CB 1.723 40.704 39.000 -0.032 0.000 1.166 216 F HN 0.138 nan 8.300 nan 0.000 0.511 217 L N 2.948 124.330 121.223 0.266 0.000 2.445 217 L HA 0.459 4.798 4.340 -0.001 0.000 0.262 217 L C -1.357 175.637 176.870 0.208 0.000 0.974 217 L CA -0.447 54.499 54.840 0.177 0.000 0.822 217 L CB 1.591 43.747 42.059 0.163 0.000 1.339 217 L HN 0.457 nan 8.230 nan 0.000 0.409 218 H N 4.631 123.792 119.070 0.152 0.000 2.489 218 H HA 0.497 5.053 4.556 -0.001 0.000 0.322 218 H C -2.377 173.027 175.328 0.126 0.000 1.091 218 H CA -1.397 54.740 56.048 0.148 0.000 1.291 218 H CB 1.601 31.397 29.762 0.056 0.000 1.436 218 H HN 0.470 nan 8.280 nan 0.000 0.480 219 P HA 0.316 nan 4.420 nan 0.000 0.306 219 P C -0.076 177.316 177.300 0.152 0.000 1.309 219 P CA -0.216 62.995 63.100 0.184 0.000 0.759 219 P CB 1.435 33.204 31.700 0.115 0.000 1.314 220 G N -1.786 107.066 108.800 0.087 0.000 2.787 220 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.685 220 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.685 220 G C -0.710 174.021 174.900 -0.281 0.000 1.437 220 G CA -0.266 44.739 45.100 -0.158 0.000 0.872 220 G HN 0.656 nan 8.290 nan 0.000 0.566 221 V N -0.070 119.663 119.914 -0.301 0.000 2.427 221 V HA 0.802 4.922 4.120 -0.001 0.000 0.286 221 V C 0.477 176.417 176.094 -0.257 0.000 1.034 221 V CA 0.156 62.333 62.300 -0.205 0.000 0.893 221 V CB 1.521 33.289 31.823 -0.092 0.000 0.982 221 V HN 1.195 nan 8.190 nan 0.000 0.452 222 E N 4.723 124.802 120.200 -0.201 0.000 2.259 222 E HA 0.551 4.901 4.350 -0.001 0.000 0.281 222 E C -0.450 176.082 176.600 -0.114 0.000 1.027 222 E CA -0.338 55.936 56.400 -0.210 0.000 0.838 222 E CB 1.179 30.761 29.700 -0.196 0.000 1.066 222 E HN 0.972 nan 8.360 nan 0.000 0.401 223 S N 4.544 120.146 115.700 -0.163 0.000 2.733 223 S HA 0.282 4.751 4.470 -0.001 0.000 0.307 223 S C -1.304 173.318 174.600 0.036 0.000 1.127 223 S CA -0.949 57.192 58.200 -0.099 0.000 1.097 223 S CB 0.283 63.184 63.200 -0.499 0.000 1.003 223 S HN 0.582 nan 8.310 nan 0.000 0.477 224 W N 5.405 126.660 121.300 -0.075 0.000 2.335 224 W HA 0.543 5.202 4.660 -0.000 0.000 0.307 224 W C -0.782 175.711 176.519 -0.044 0.000 1.117 224 W CA -2.234 55.072 57.345 -0.065 0.000 1.228 224 W CB 0.364 29.794 29.460 -0.050 0.000 1.240 224 W HN 0.630 nan 8.180 nan 0.000 0.468 225 I N 8.406 128.919 120.570 -0.095 0.000 2.372 225 I HA -0.047 4.123 4.170 -0.001 0.000 0.298 225 I C 1.384 177.126 176.117 -0.624 0.000 1.137 225 I CA 0.256 61.401 61.300 -0.258 0.000 1.314 225 I CB 0.379 38.241 38.000 -0.231 0.000 1.444 225 I HN 0.453 nan 8.210 nan 0.000 0.541 226 K N 2.829 122.791 120.400 -0.729 0.000 2.076 226 K HA 0.057 4.377 4.320 -0.001 0.000 0.204 226 K C 0.250 176.546 176.600 -0.506 0.000 1.051 226 K CA 0.880 56.622 56.287 -0.909 0.000 0.949 226 K CB 0.176 32.204 32.500 -0.787 0.000 0.726 226 K HN 0.471 nan 8.250 nan 0.000 0.443 227 S N -0.634 114.879 115.700 -0.312 0.000 2.721 227 S HA 0.406 4.875 4.470 -0.001 0.000 0.264 227 S C 0.110 174.644 174.600 -0.109 0.000 1.161 227 S CA -0.287 57.798 58.200 -0.192 0.000 1.113 227 S CB 1.626 64.742 63.200 -0.139 0.000 1.079 227 S HN 0.590 nan 8.310 nan 0.000 0.479 228 G N 3.127 111.875 108.800 -0.087 0.000 4.610 228 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.323 228 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.323 228 G C 0.864 175.790 174.900 0.044 0.000 1.377 228 G CA 1.436 46.531 45.100 -0.007 0.000 1.023 228 G HN 0.970 nan 8.290 nan 0.000 0.755 229 T N -1.367 113.231 114.554 0.073 0.000 3.151 229 T HA 0.333 4.683 4.350 -0.001 0.000 0.257 229 T C 1.725 176.566 174.700 0.236 0.000 0.872 229 T CA 1.522 63.728 62.100 0.177 0.000 0.873 229 T CB -0.388 68.558 68.868 0.130 0.000 1.272 229 T HN 1.539 nan 8.240 nan 0.000 0.543 230 S N 0.038 115.820 115.700 0.137 0.000 2.733 230 S HA 0.356 4.826 4.470 -0.001 0.000 0.247 230 S C 0.222 174.877 174.600 0.093 0.000 1.043 230 S CA -0.530 57.751 58.200 0.133 0.000 1.066 230 S CB -0.416 62.835 63.200 0.085 0.000 1.045 230 S HN 0.427 nan 8.310 nan 0.000 0.586 231 N N 1.926 120.652 118.700 0.043 0.000 2.767 231 N HA 0.342 5.082 4.740 -0.001 0.000 0.238 231 N C -1.319 174.173 175.510 -0.031 0.000 1.083 231 N CA -0.055 52.988 53.050 -0.012 0.000 0.964 231 N CB 0.657 39.103 38.487 -0.068 0.000 1.252 231 N HN 0.071 nan 8.380 nan 0.000 0.512 232 V N 3.525 123.475 119.914 0.060 0.000 2.326 232 V HA 0.177 4.297 4.120 -0.001 0.000 0.281 232 V C 0.185 176.351 176.094 0.120 0.000 1.015 232 V CA -0.739 61.626 62.300 0.108 0.000 0.823 232 V CB 1.215 33.199 31.823 0.269 0.000 1.009 232 V HN 0.593 nan 8.190 nan 0.000 0.436 233 Q N 5.153 125.014 119.800 0.103 0.000 2.259 233 Q HA 0.623 4.962 4.340 -0.001 0.000 0.246 233 Q C -1.170 174.940 176.000 0.182 0.000 0.920 233 Q CA -0.525 55.363 55.803 0.142 0.000 0.895 233 Q CB 1.581 30.412 28.738 0.155 0.000 1.220 233 Q HN 0.712 nan 8.270 nan 0.000 0.439 234 I N 2.976 123.639 120.570 0.154 0.000 2.389 234 I HA 0.255 4.425 4.170 -0.001 0.000 0.288 234 I C -0.796 175.377 176.117 0.094 0.000 0.999 234 I CA -0.959 60.422 61.300 0.135 0.000 1.129 234 I CB 1.642 39.735 38.000 0.155 0.000 1.288 234 I HN 0.695 nan 8.210 nan 0.000 0.444 235 c N 4.443 123.079 118.600 0.060 0.000 2.135 235 c HA 0.100 4.670 4.570 -0.001 0.000 0.345 235 c C 1.941 176.035 174.090 0.007 0.000 1.067 235 c CA -0.428 55.918 56.329 0.029 0.000 1.517 235 c CB -0.717 41.793 42.510 0.000 0.000 1.923 235 c HN 0.887 nan 8.230 nan 0.000 0.466 236 T N -0.142 114.425 114.554 0.022 0.000 3.139 236 T HA -0.058 4.292 4.350 -0.001 0.000 0.267 236 T C 0.869 175.566 174.700 -0.005 0.000 1.164 236 T CA 0.523 62.632 62.100 0.013 0.000 1.075 236 T CB -0.201 68.683 68.868 0.026 0.000 0.904 236 T HN 0.595 nan 8.240 nan 0.000 0.540 237 S N 1.615 117.310 115.700 -0.008 0.000 2.589 237 S HA 0.192 4.661 4.470 -0.001 0.000 0.265 237 S C 0.647 175.230 174.600 -0.029 0.000 1.342 237 S CA -0.616 57.577 58.200 -0.012 0.000 1.005 237 S CB 0.790 63.987 63.200 -0.005 0.000 0.909 237 S HN 0.514 nan 8.310 nan 0.000 0.555 238 E N -0.198 119.986 120.200 -0.026 0.000 2.499 238 E HA 0.264 4.614 4.350 -0.001 0.000 0.199 238 E C -0.687 175.904 176.600 -0.015 0.000 1.016 238 E CA 0.072 56.449 56.400 -0.038 0.000 0.933 238 E CB 0.241 29.912 29.700 -0.050 0.000 1.050 238 E HN 0.258 nan 8.360 nan 0.000 0.462 239 I N 1.347 121.918 120.570 0.002 0.000 2.769 239 I HA 0.122 4.292 4.170 -0.001 0.000 0.298 239 I C -0.065 176.064 176.117 0.021 0.000 1.128 239 I CA -1.641 59.679 61.300 0.033 0.000 1.031 239 I CB 1.924 39.954 38.000 0.050 0.000 1.235 239 I HN 0.031 nan 8.210 nan 0.000 0.423 240 E N 2.431 122.657 120.200 0.043 0.000 2.290 240 E HA 0.374 4.724 4.350 -0.001 0.000 0.277 240 E C -0.136 176.469 176.600 0.008 0.000 1.035 240 E CA -0.599 55.811 56.400 0.016 0.000 0.873 240 E CB 0.563 30.294 29.700 0.050 0.000 1.029 240 E HN 0.623 nan 8.360 nan 0.000 0.419 241 T N 0.277 114.820 114.554 -0.018 0.000 2.882 241 T HA 0.146 4.496 4.350 -0.001 0.000 0.287 241 T C 0.771 175.447 174.700 -0.041 0.000 1.014 241 T CA -0.800 61.287 62.100 -0.022 0.000 1.049 241 T CB 1.191 70.046 68.868 -0.022 0.000 1.001 241 T HN 0.692 nan 8.240 nan 0.000 0.525 242 K N 0.274 120.653 120.400 -0.035 0.000 2.458 242 K HA 0.109 4.428 4.320 -0.001 0.000 0.194 242 K C 0.083 176.645 176.600 -0.063 0.000 1.024 242 K CA -0.029 56.225 56.287 -0.054 0.000 1.108 242 K CB 0.153 32.630 32.500 -0.037 0.000 0.846 242 K HN 0.426 nan 8.250 nan 0.000 0.518 243 D N 0.703 121.076 120.400 -0.045 0.000 2.333 243 D HA 0.018 4.658 4.640 -0.001 0.000 0.208 243 D C 1.080 177.364 176.300 -0.026 0.000 0.984 243 D CA 0.219 54.212 54.000 -0.012 0.000 0.873 243 D CB 0.097 40.911 40.800 0.022 0.000 0.935 243 D HN 0.234 nan 8.370 nan 0.000 0.521 244 c N 0.143 118.659 118.600 -0.140 0.000 2.369 244 c HA 0.103 4.672 4.570 -0.001 0.000 0.070 244 c C 2.553 176.019 174.090 -1.041 0.000 2.339 244 c CA 0.444 56.593 56.329 -0.301 0.000 1.698 244 c CB -0.248 42.185 42.510 -0.127 0.000 2.625 244 c HN 0.295 nan 8.230 nan 0.000 0.323 245 S N 1.557 116.500 115.700 -1.262 0.000 2.515 245 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 245 S C 1.015 175.304 174.600 -0.519 0.000 0.987 245 S CA 1.119 58.456 58.200 -1.439 0.000 0.936 245 S CB -0.701 61.917 63.200 -0.968 0.000 0.766 245 S HN 0.589 nan 8.310 nan 0.000 0.528 246 N N 2.258 120.785 118.700 -0.289 0.000 2.512 246 N HA -0.023 4.717 4.740 -0.001 0.000 0.183 246 N C 1.719 177.080 175.510 -0.249 0.000 1.073 246 N CA 1.184 54.133 53.050 -0.168 0.000 0.911 246 N CB -0.247 38.187 38.487 -0.088 0.000 0.964 246 N HN 0.769 nan 8.380 nan 0.000 0.447 247 S N 0.783 116.322 115.700 -0.267 0.000 2.436 247 S HA -0.066 4.404 4.470 -0.001 0.000 0.228 247 S C 1.930 176.463 174.600 -0.111 0.000 1.014 247 S CA 0.326 58.437 58.200 -0.148 0.000 0.950 247 S CB -0.403 62.761 63.200 -0.059 0.000 0.784 247 S HN 0.353 nan 8.310 nan 0.000 0.504 248 I N 0.150 120.643 120.570 -0.129 0.000 3.059 248 I HA 0.265 4.435 4.170 -0.001 0.000 0.270 248 I C 0.592 176.506 176.117 -0.338 0.000 1.238 248 I CA -0.353 60.929 61.300 -0.030 0.000 1.478 248 I CB -0.823 37.276 38.000 0.164 0.000 1.097 248 I HN -0.032 nan 8.210 nan 0.000 0.455 249 V N 3.758 123.388 119.914 -0.473 0.000 2.788 249 V HA 0.019 4.139 4.120 -0.001 0.000 0.307 249 V C -1.099 174.521 176.094 -0.789 0.000 1.069 249 V CA -0.275 61.675 62.300 -0.584 0.000 1.173 249 V CB 0.264 31.755 31.823 -0.553 0.000 0.925 249 V HN 0.289 nan 8.190 nan 0.000 0.492 250 P HA 0.129 nan 4.420 nan 0.000 0.253 250 P C -0.335 176.769 177.300 -0.328 0.000 1.260 250 P CA 0.102 62.907 63.100 -0.492 0.000 0.800 250 P CB -0.017 31.521 31.700 -0.270 0.000 1.162 251 F N 0.091 120.010 119.950 -0.052 0.000 2.567 251 F HA 0.364 4.891 4.527 -0.001 0.000 0.352 251 F C 0.961 176.748 175.800 -0.022 0.000 1.229 251 F CA -0.695 57.291 58.000 -0.024 0.000 1.228 251 F CB -0.895 38.100 39.000 -0.008 0.000 1.568 251 F HN -0.273 nan 8.300 nan 0.000 0.634 252 T N 0.943 115.542 114.554 0.074 0.000 2.916 252 T HA 0.691 5.041 4.350 -0.001 0.000 0.292 252 T C -0.905 173.835 174.700 0.066 0.000 1.055 252 T CA -0.747 61.376 62.100 0.038 0.000 1.009 252 T CB 2.042 70.880 68.868 -0.049 0.000 1.118 252 T HN 0.395 nan 8.240 nan 0.000 0.497 253 S N 1.361 117.103 115.700 0.070 0.000 2.543 253 S HA 0.401 4.870 4.470 -0.001 0.000 0.271 253 S C 0.239 174.882 174.600 0.073 0.000 1.148 253 S CA -0.607 57.635 58.200 0.070 0.000 0.914 253 S CB 1.211 64.453 63.200 0.069 0.000 1.096 253 S HN 0.622 nan 8.310 nan 0.000 0.471 254 I N 4.660 125.274 120.570 0.073 0.000 3.059 254 I HA 0.225 4.395 4.170 -0.001 0.000 0.270 254 I C 1.243 177.429 176.117 0.116 0.000 1.238 254 I CA 0.940 62.292 61.300 0.088 0.000 1.478 254 I CB -0.110 37.950 38.000 0.100 0.000 1.097 254 I HN 0.743 nan 8.210 nan 0.000 0.455 255 L N 0.220 121.499 121.223 0.093 0.000 2.275 255 L HA -0.118 4.222 4.340 -0.001 0.000 0.215 255 L C 1.530 178.456 176.870 0.093 0.000 1.119 255 L CA 1.296 56.184 54.840 0.080 0.000 0.790 255 L CB -0.766 41.330 42.059 0.062 0.000 0.919 255 L HN 0.171 nan 8.230 nan 0.000 0.443 256 D N -2.594 117.884 120.400 0.129 0.000 2.347 256 D HA -0.115 4.525 4.640 -0.001 0.000 0.213 256 D C 1.912 178.367 176.300 0.257 0.000 0.985 256 D CA 0.482 54.607 54.000 0.208 0.000 0.879 256 D CB -0.036 40.837 40.800 0.123 0.000 0.919 256 D HN 0.259 nan 8.370 nan 0.000 0.526 257 H N 0.078 119.197 119.070 0.080 0.000 2.457 257 H HA 0.031 4.586 4.556 -0.001 0.000 0.294 257 H C 1.271 176.639 175.328 0.066 0.000 1.064 257 H CA 0.839 56.945 56.048 0.097 0.000 1.330 257 H CB 0.010 29.721 29.762 -0.084 0.000 1.395 257 H HN 0.001 nan 8.280 nan 0.000 0.541 258 L N 0.337 121.519 121.223 -0.069 0.000 2.591 258 L HA 0.162 4.501 4.340 -0.001 0.000 0.228 258 L C 0.111 176.883 176.870 -0.163 0.000 1.133 258 L CA 0.360 55.092 54.840 -0.180 0.000 0.880 258 L CB -0.250 41.758 42.059 -0.085 0.000 1.033 258 L HN 0.229 nan 8.230 nan 0.000 0.450 259 S N -2.603 112.993 115.700 -0.174 0.000 2.535 259 S HA 0.613 5.083 4.470 -0.001 0.000 0.272 259 S C -1.266 173.092 174.600 -0.404 0.000 1.149 259 S CA -0.735 57.338 58.200 -0.212 0.000 0.888 259 S CB 1.456 64.537 63.200 -0.199 0.000 1.110 259 S HN -0.061 nan 8.310 nan 0.000 0.463 260 Y N 1.114 121.191 120.300 -0.371 0.000 2.331 260 Y HA 0.530 5.079 4.550 -0.001 0.000 0.326 260 Y C -0.351 175.455 175.900 -0.158 0.000 1.020 260 Y CA -1.572 56.256 58.100 -0.453 0.000 1.136 260 Y CB 0.985 39.291 38.460 -0.256 0.000 1.157 260 Y HN 0.813 nan 8.280 nan 0.000 0.444 261 F N 2.269 122.165 119.950 -0.090 0.000 3.091 261 F HA -0.336 4.191 4.527 -0.001 0.000 0.288 261 F C 0.542 176.342 175.800 0.000 0.000 0.907 261 F CA 1.187 59.191 58.000 0.007 0.000 1.028 261 F CB -1.584 37.465 39.000 0.082 0.000 1.022 261 F HN 0.675 nan 8.300 nan 0.000 0.665 262 D N -1.095 119.338 120.400 0.053 0.000 3.059 262 D HA -0.229 4.411 4.640 -0.001 0.000 0.220 262 D C 0.150 176.478 176.300 0.046 0.000 1.169 262 D CA 1.282 55.299 54.000 0.029 0.000 0.902 262 D CB -1.154 39.679 40.800 0.055 0.000 1.116 262 D HN 0.461 nan 8.370 nan 0.000 0.417 263 I N 1.231 121.843 120.570 0.071 0.000 2.331 263 I HA 0.079 4.249 4.170 -0.001 0.000 0.292 263 I C 1.111 177.224 176.117 -0.007 0.000 0.998 263 I CA -0.522 60.817 61.300 0.065 0.000 1.267 263 I CB 1.241 39.313 38.000 0.121 0.000 1.386 263 I HN -0.080 nan 8.210 nan 0.000 0.476 264 N N 6.575 125.257 118.700 -0.029 0.000 2.483 264 N HA -0.002 4.738 4.740 -0.001 0.000 0.264 264 N C -0.798 174.629 175.510 -0.138 0.000 1.197 264 N CA 0.169 53.170 53.050 -0.082 0.000 0.927 264 N CB 0.806 39.254 38.487 -0.064 0.000 1.065 264 N HN 0.501 nan 8.380 nan 0.000 0.461 265 E N 2.958 122.998 120.200 -0.266 0.000 2.183 265 E HA 0.324 4.674 4.350 -0.001 0.000 0.250 265 E C 0.334 176.579 176.600 -0.592 0.000 0.901 265 E CA -0.445 55.656 56.400 -0.498 0.000 0.741 265 E CB 1.112 30.280 29.700 -0.886 0.000 1.182 265 E HN 0.935 nan 8.360 nan 0.000 0.425 266 G N 1.183 109.511 108.800 -0.786 0.000 3.259 266 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.217 266 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.217 266 G C 0.776 175.418 174.900 -0.430 0.000 0.993 266 G CA 0.095 44.732 45.100 -0.771 0.000 0.836 266 G HN 0.335 nan 8.290 nan 0.000 0.514 267 S N -1.027 114.548 115.700 -0.208 0.000 2.820 267 S HA 0.319 4.789 4.470 -0.001 0.000 0.265 267 S C 0.774 175.372 174.600 -0.004 0.000 1.043 267 S CA 0.705 58.872 58.200 -0.056 0.000 1.245 267 S CB 0.589 63.769 63.200 -0.034 0.000 1.187 267 S HN 1.718 nan 8.310 nan 0.000 0.673 268 c N 2.159 120.763 118.600 0.007 0.000 4.497 268 c HA -0.170 4.400 4.570 -0.001 0.000 0.292 268 c C 0.261 174.350 174.090 -0.001 0.000 1.366 268 c CA 0.060 56.407 56.329 0.030 0.000 1.987 268 c CB -2.758 39.783 42.510 0.051 0.000 1.241 268 c HN 0.576 nan 8.230 nan 0.000 0.788 269 L N 0.000 121.215 121.223 -0.013 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 269 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 269 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502