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 2ivi_1_B DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.609 174.600 0.016 0.000 1.055 3 S CA 0.000 58.206 58.200 0.011 0.000 1.107 3 S CB 0.000 63.205 63.200 0.007 0.000 0.593 4 V N 1.865 121.790 119.914 0.017 0.000 2.472 4 V HA 0.595 4.716 4.120 0.001 0.000 0.290 4 V C 0.533 176.639 176.094 0.019 0.000 1.037 4 V CA -0.493 61.822 62.300 0.025 0.000 0.908 4 V CB 1.621 33.463 31.823 0.031 0.000 0.985 4 V HN 0.958 nan 8.190 nan 0.000 0.454 5 S N 3.206 118.919 115.700 0.021 0.000 2.585 5 S HA 0.208 4.679 4.470 0.001 0.000 0.273 5 S C 0.102 174.711 174.600 0.014 0.000 1.339 5 S CA -0.355 57.854 58.200 0.015 0.000 1.028 5 S CB 0.452 63.660 63.200 0.013 0.000 0.906 5 S HN 0.716 nan 8.310 nan 0.000 0.528 6 K N 1.612 122.018 120.400 0.010 0.000 2.322 6 K HA 0.411 4.732 4.320 0.001 0.000 0.283 6 K C -0.004 176.601 176.600 0.010 0.000 1.042 6 K CA -0.517 55.775 56.287 0.008 0.000 0.958 6 K CB 0.364 32.870 32.500 0.010 0.000 0.984 6 K HN 0.663 nan 8.250 nan 0.000 0.473 7 A N 4.267 127.090 122.820 0.003 0.000 2.462 7 A HA 0.035 4.356 4.320 0.001 0.000 0.243 7 A C 0.035 177.634 177.584 0.024 0.000 1.076 7 A CA -0.412 51.627 52.037 0.005 0.000 0.773 7 A CB 0.152 19.136 19.000 -0.027 0.000 1.010 7 A HN 0.901 nan 8.150 nan 0.000 0.493 8 N N 1.815 120.535 118.700 0.034 0.000 2.406 8 N HA 0.215 4.956 4.740 0.001 0.000 0.265 8 N C -1.178 174.378 175.510 0.078 0.000 1.203 8 N CA 0.278 53.358 53.050 0.049 0.000 0.945 8 N CB 0.451 38.961 38.487 0.038 0.000 1.165 8 N HN 0.288 nan 8.380 nan 0.000 0.485 9 V N 6.525 126.500 119.914 0.102 0.000 2.380 9 V HA 0.286 4.407 4.120 0.001 0.000 0.272 9 V C -1.986 174.228 176.094 0.200 0.000 1.011 9 V CA -1.327 61.064 62.300 0.151 0.000 0.826 9 V CB 1.293 33.191 31.823 0.124 0.000 1.040 9 V HN 0.561 nan 8.190 nan 0.000 0.441 10 P HA 0.289 nan 4.420 nan 0.000 0.272 10 P C -0.669 176.781 177.300 0.249 0.000 1.230 10 P CA -0.392 62.805 63.100 0.162 0.000 0.788 10 P CB 1.137 32.889 31.700 0.087 0.000 0.949 11 K N 2.064 122.585 120.400 0.202 0.000 2.234 11 K HA 0.483 4.803 4.320 0.001 0.000 0.277 11 K C -0.165 176.536 176.600 0.169 0.000 1.038 11 K CA -0.401 56.027 56.287 0.235 0.000 0.888 11 K CB 0.650 33.248 32.500 0.162 0.000 1.091 11 K HN 0.421 nan 8.250 nan 0.000 0.467 12 I N 2.321 123.019 120.570 0.214 0.000 2.362 12 I HA 0.059 4.229 4.170 0.001 0.000 0.289 12 I C -0.166 176.038 176.117 0.147 0.000 0.994 12 I CA -0.863 60.496 61.300 0.098 0.000 1.158 12 I CB 1.456 39.412 38.000 -0.074 0.000 1.315 12 I HN 0.536 nan 8.210 nan 0.000 0.451 13 D N 6.526 126.984 120.400 0.096 0.000 2.342 13 D HA 0.043 4.683 4.640 0.001 0.000 0.260 13 D C 0.888 177.255 176.300 0.112 0.000 1.278 13 D CA -0.085 53.980 54.000 0.110 0.000 0.910 13 D CB 1.367 42.212 40.800 0.074 0.000 1.079 13 D HN 0.393 nan 8.370 nan 0.000 0.496 14 V N 1.838 121.858 119.914 0.178 0.000 3.649 14 V HA -0.000 4.120 4.120 0.001 0.000 0.275 14 V C 1.885 178.118 176.094 0.232 0.000 1.281 14 V CA 0.736 63.139 62.300 0.172 0.000 1.143 14 V CB -0.639 31.316 31.823 0.219 0.000 0.892 14 V HN 0.484 nan 8.190 nan 0.000 0.441 15 S N 1.489 117.341 115.700 0.253 0.000 2.400 15 S HA -0.062 4.408 4.470 0.001 0.000 0.232 15 S C -0.012 174.759 174.600 0.286 0.000 1.025 15 S CA 1.614 60.011 58.200 0.328 0.000 0.993 15 S CB -1.960 61.343 63.200 0.171 0.000 0.808 15 S HN 0.586 nan 8.310 nan 0.000 0.478 16 P HA 0.039 nan 4.420 nan 0.000 0.222 16 P C 1.196 178.547 177.300 0.085 0.000 1.147 16 P CA 0.730 63.894 63.100 0.108 0.000 0.790 16 P CB -0.244 31.490 31.700 0.058 0.000 0.780 17 L N -2.971 118.272 121.223 0.034 0.000 2.456 17 L HA -0.060 4.280 4.340 0.001 0.000 0.224 17 L C 1.532 178.295 176.870 -0.178 0.000 1.148 17 L CA 0.904 55.683 54.840 -0.101 0.000 0.825 17 L CB -0.713 41.227 42.059 -0.197 0.000 0.937 17 L HN -0.043 nan 8.230 nan 0.000 0.450 18 F N -0.364 119.621 119.950 0.058 0.000 2.789 18 F HA 0.181 4.711 4.527 0.004 0.000 0.300 18 F C 1.630 177.459 175.800 0.048 0.000 1.132 18 F CA 0.036 58.070 58.000 0.057 0.000 1.404 18 F CB -0.116 38.919 39.000 0.058 0.000 1.114 18 F HN -0.042 nan 8.300 nan 0.000 0.584 19 G N -1.011 107.899 108.800 0.183 0.000 3.107 19 G HA2 0.275 4.235 3.960 0.001 0.000 0.232 19 G HA3 0.275 4.235 3.960 0.001 0.000 0.232 19 G C -0.459 174.488 174.900 0.078 0.000 1.339 19 G CA -0.363 44.811 45.100 0.123 0.000 1.033 19 G HN -0.044 nan 8.290 nan 0.000 0.567 20 D N -0.285 120.152 120.400 0.060 0.000 2.535 20 D HA 0.122 4.763 4.640 0.001 0.000 0.229 20 D C -0.580 175.741 176.300 0.034 0.000 1.238 20 D CA -0.097 53.929 54.000 0.044 0.000 0.824 20 D CB 1.013 41.837 40.800 0.040 0.000 1.045 20 D HN 0.227 nan 8.370 nan 0.000 0.500 21 D N 1.715 122.137 120.400 0.036 0.000 2.441 21 D HA 0.036 4.676 4.640 0.001 0.000 0.221 21 D C 1.331 177.645 176.300 0.022 0.000 1.156 21 D CA -0.130 53.886 54.000 0.027 0.000 0.896 21 D CB 0.919 41.737 40.800 0.029 0.000 1.028 21 D HN -0.179 nan 8.370 nan 0.000 0.509 22 Q N 2.536 122.346 119.800 0.017 0.000 2.119 22 Q HA -0.105 4.236 4.340 0.001 0.000 0.201 22 Q C 1.826 177.831 176.000 0.009 0.000 0.972 22 Q CA 1.169 56.980 55.803 0.013 0.000 0.847 22 Q CB -0.432 28.312 28.738 0.010 0.000 0.903 22 Q HN 0.613 nan 8.270 nan 0.000 0.433 23 A N 1.313 124.137 122.820 0.008 0.000 1.902 23 A HA -0.067 4.254 4.320 0.001 0.000 0.217 23 A C 2.368 179.954 177.584 0.004 0.000 1.181 23 A CA 1.966 54.006 52.037 0.005 0.000 0.623 23 A CB -0.716 18.287 19.000 0.005 0.000 0.818 23 A HN 0.363 nan 8.150 nan 0.000 0.443 24 A N -0.202 122.623 122.820 0.009 0.000 1.933 24 A HA -0.157 4.163 4.320 0.001 0.000 0.218 24 A C 2.102 179.689 177.584 0.005 0.000 1.175 24 A CA 1.769 53.812 52.037 0.010 0.000 0.628 24 A CB -0.419 18.593 19.000 0.020 0.000 0.814 24 A HN 0.548 nan 8.150 nan 0.000 0.444 25 K N -0.962 119.442 120.400 0.007 0.000 2.097 25 K HA -0.089 4.231 4.320 0.001 0.000 0.206 25 K C 2.029 178.622 176.600 -0.011 0.000 1.049 25 K CA 1.401 57.687 56.287 -0.001 0.000 0.933 25 K CB -0.265 32.238 32.500 0.005 0.000 0.717 25 K HN 0.368 nan 8.250 nan 0.000 0.442 26 M N 0.594 120.190 119.600 -0.006 0.000 2.117 26 M HA -0.137 4.343 4.480 0.001 0.000 0.262 26 M C 1.953 178.242 176.300 -0.019 0.000 1.065 26 M CA 1.592 56.887 55.300 -0.009 0.000 1.114 26 M CB -0.802 31.795 32.600 -0.005 0.000 1.361 26 M HN 0.118 nan 8.290 nan 0.000 0.408 27 R N -0.530 119.959 120.500 -0.019 0.000 2.115 27 R HA -0.070 4.270 4.340 0.001 0.000 0.230 27 R C 2.232 178.503 176.300 -0.049 0.000 1.111 27 R CA 1.019 57.103 56.100 -0.026 0.000 0.976 27 R CB -0.442 29.848 30.300 -0.016 0.000 0.870 27 R HN 0.220 nan 8.270 nan 0.000 0.445 28 V N 0.989 120.872 119.914 -0.052 0.000 2.307 28 V HA -0.223 3.897 4.120 0.001 0.000 0.245 28 V C 2.478 178.486 176.094 -0.143 0.000 1.045 28 V CA 1.919 64.164 62.300 -0.092 0.000 1.024 28 V CB -0.736 31.047 31.823 -0.068 0.000 0.651 28 V HN 0.378 nan 8.190 nan 0.000 0.449 29 A N -0.548 122.213 122.820 -0.098 0.000 1.908 29 A HA -0.311 4.009 4.320 0.001 0.000 0.218 29 A C 2.268 179.794 177.584 -0.097 0.000 1.181 29 A CA 2.102 54.082 52.037 -0.096 0.000 0.627 29 A CB -0.594 18.392 19.000 -0.024 0.000 0.818 29 A HN 0.519 nan 8.150 nan 0.000 0.445 30 Q N -0.187 119.572 119.800 -0.069 0.000 2.124 30 Q HA -0.241 4.099 4.340 0.001 0.000 0.202 30 Q C 2.093 178.027 176.000 -0.111 0.000 0.977 30 Q CA 2.183 57.953 55.803 -0.055 0.000 0.850 30 Q CB -0.281 28.437 28.738 -0.035 0.000 0.901 30 Q HN 0.835 nan 8.270 nan 0.000 0.429 31 Q N -0.220 119.483 119.800 -0.161 0.000 2.119 31 Q HA -0.082 4.259 4.340 0.001 0.000 0.201 31 Q C 2.282 178.058 176.000 -0.373 0.000 0.972 31 Q CA 1.285 56.955 55.803 -0.222 0.000 0.847 31 Q CB -0.032 28.575 28.738 -0.218 0.000 0.903 31 Q HN 0.410 nan 8.270 nan 0.000 0.433 32 I N 0.805 121.083 120.570 -0.487 0.000 2.226 32 I HA -0.274 3.897 4.170 0.001 0.000 0.245 32 I C 2.042 177.869 176.117 -0.484 0.000 1.100 32 I CA 1.373 62.254 61.300 -0.699 0.000 1.374 32 I CB -0.238 37.298 38.000 -0.773 0.000 1.057 32 I HN 0.230 nan 8.210 nan 0.000 0.413 33 D N 0.979 121.219 120.400 -0.266 0.000 2.104 33 D HA -0.211 4.429 4.640 0.001 0.000 0.194 33 D C 2.187 178.377 176.300 -0.183 0.000 0.994 33 D CA 1.700 55.626 54.000 -0.123 0.000 0.830 33 D CB 0.051 40.912 40.800 0.101 0.000 0.959 33 D HN 0.300 nan 8.370 nan 0.000 0.452 34 A N 0.407 123.140 122.820 -0.145 0.000 1.877 34 A HA 0.004 4.324 4.320 0.001 0.000 0.216 34 A C 2.388 179.888 177.584 -0.139 0.000 1.186 34 A CA 2.336 54.306 52.037 -0.112 0.000 0.620 34 A CB -1.173 17.776 19.000 -0.084 0.000 0.822 34 A HN 0.355 nan 8.150 nan 0.000 0.443 35 A N -0.730 121.981 122.820 -0.182 0.000 1.930 35 A HA -0.032 4.289 4.320 0.001 0.000 0.217 35 A C 2.399 179.901 177.584 -0.136 0.000 1.175 35 A CA 1.957 53.929 52.037 -0.109 0.000 0.627 35 A CB -0.759 18.203 19.000 -0.064 0.000 0.815 35 A HN 0.450 nan 8.150 nan 0.000 0.443 36 S N -0.510 115.007 115.700 -0.304 0.000 2.423 36 S HA -0.089 4.381 4.470 0.001 0.000 0.231 36 S C 1.906 176.301 174.600 -0.341 0.000 1.014 36 S CA 1.234 59.166 58.200 -0.447 0.000 0.965 36 S CB -0.200 62.313 63.200 -1.146 0.000 0.785 36 S HN 0.620 nan 8.310 nan 0.000 0.495 37 R N 0.419 120.754 120.500 -0.275 0.000 2.276 37 R HA 0.144 4.484 4.340 0.001 0.000 0.196 37 R C 1.291 177.535 176.300 -0.093 0.000 0.961 37 R CA 0.599 56.594 56.100 -0.175 0.000 1.024 37 R CB 0.067 30.276 30.300 -0.152 0.000 0.940 37 R HN 0.299 nan 8.270 nan 0.000 0.480 38 D N -0.519 119.835 120.400 -0.076 0.000 2.714 38 D HA -0.051 4.590 4.640 0.001 0.000 0.259 38 D C 1.621 177.916 176.300 -0.008 0.000 1.242 38 D CA 1.346 55.327 54.000 -0.031 0.000 1.106 38 D CB -0.169 40.620 40.800 -0.017 0.000 0.931 38 D HN -0.036 nan 8.370 nan 0.000 0.231 39 T N -3.030 111.543 114.554 0.031 0.000 3.023 39 T HA 0.255 4.605 4.350 0.001 0.000 0.266 39 T C 1.559 176.329 174.700 0.117 0.000 1.093 39 T CA 1.163 63.315 62.100 0.086 0.000 1.129 39 T CB -0.073 68.875 68.868 0.134 0.000 0.899 39 T HN 0.623 nan 8.240 nan 0.000 0.491 40 G N 0.428 109.244 108.800 0.027 0.000 2.157 40 G HA2 -0.143 3.817 3.960 0.001 0.000 0.239 40 G HA3 -0.143 3.817 3.960 0.001 0.000 0.239 40 G C -0.155 174.571 174.900 -0.289 0.000 0.982 40 G CA -0.103 44.925 45.100 -0.121 0.000 0.650 40 G HN 0.559 nan 8.290 nan 0.000 0.527 41 F N 0.011 119.943 119.950 -0.030 0.000 2.563 41 F HA 0.806 5.333 4.527 0.000 0.000 0.316 41 F C 0.149 175.974 175.800 0.040 0.000 1.076 41 F CA -1.146 56.801 58.000 -0.089 0.000 0.921 41 F CB 1.833 40.735 39.000 -0.163 0.000 1.209 41 F HN 0.241 nan 8.300 nan 0.000 0.462 42 F N 0.004 119.961 119.950 0.012 0.000 2.645 42 F HA 0.662 5.189 4.527 0.000 0.000 0.310 42 F C -2.218 173.539 175.800 -0.072 0.000 1.102 42 F CA -1.739 56.257 58.000 -0.007 0.000 0.952 42 F CB 0.988 39.981 39.000 -0.011 0.000 1.326 42 F HN 0.275 nan 8.300 nan 0.000 0.456 43 Y N 1.992 122.449 120.300 0.261 0.000 2.341 43 Y HA 0.642 5.193 4.550 0.001 0.000 0.340 43 Y C 0.413 176.522 175.900 0.347 0.000 0.997 43 Y CA -0.656 57.553 58.100 0.181 0.000 1.149 43 Y CB 1.514 40.063 38.460 0.149 0.000 1.171 43 Y HN 0.951 nan 8.280 nan 0.000 0.494 44 A N 4.362 127.447 122.820 0.441 0.000 2.354 44 A HA 0.589 4.909 4.320 0.001 0.000 0.281 44 A C -0.304 177.600 177.584 0.534 0.000 1.174 44 A CA -0.393 51.945 52.037 0.501 0.000 0.828 44 A CB -0.367 18.882 19.000 0.415 0.000 1.099 44 A HN 0.679 nan 8.150 nan 0.000 0.516 45 V N 0.903 121.064 119.914 0.411 0.000 3.046 45 V HA 0.721 4.841 4.120 0.001 0.000 0.316 45 V C 0.450 176.652 176.094 0.181 0.000 1.104 45 V CA -0.719 61.762 62.300 0.301 0.000 1.006 45 V CB 1.476 33.410 31.823 0.185 0.000 1.058 45 V HN 1.009 nan 8.190 nan 0.000 0.440 46 N N 1.159 119.851 118.700 -0.014 0.000 2.740 46 N HA -0.224 4.517 4.740 0.001 0.000 0.248 46 N C 0.523 176.048 175.510 0.025 0.000 1.062 46 N CA 1.404 54.423 53.050 -0.051 0.000 0.704 46 N CB -1.408 37.100 38.487 0.035 0.000 0.968 46 N HN 1.263 nan 8.380 nan 0.000 0.547 47 H N -2.675 116.518 119.070 0.205 0.000 2.551 47 H HA 0.416 4.972 4.556 0.000 0.000 0.266 47 H C 1.765 177.145 175.328 0.086 0.000 0.964 47 H CA 1.012 57.210 56.048 0.250 0.000 1.180 47 H CB -0.044 29.909 29.762 0.318 0.000 1.408 47 H HN 0.325 nan 8.280 nan 0.000 0.563 48 G N 0.515 109.306 108.800 -0.015 0.000 2.179 48 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 48 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 48 G C 0.129 175.118 174.900 0.148 0.000 0.977 48 G CA 0.313 45.400 45.100 -0.022 0.000 0.641 48 G HN 0.447 nan 8.290 nan 0.000 0.533 49 I N 0.889 121.744 120.570 0.476 0.000 2.396 49 I HA 0.210 4.381 4.170 0.001 0.000 0.292 49 I C 0.348 176.685 176.117 0.366 0.000 0.999 49 I CA -0.871 60.669 61.300 0.400 0.000 1.310 49 I CB 1.253 39.514 38.000 0.435 0.000 1.404 49 I HN 0.034 nan 8.210 nan 0.000 0.496 50 N N 5.803 124.647 118.700 0.241 0.000 2.605 50 N HA 0.044 4.784 4.740 0.001 0.000 0.258 50 N C 0.749 176.342 175.510 0.139 0.000 1.156 50 N CA -0.192 52.963 53.050 0.175 0.000 1.008 50 N CB 0.822 39.393 38.487 0.140 0.000 1.354 50 N HN 0.539 nan 8.380 nan 0.000 0.509 51 V N 1.046 121.026 119.914 0.110 0.000 2.719 51 V HA -0.072 4.048 4.120 0.001 0.000 0.252 51 V C 2.135 178.102 176.094 -0.212 0.000 1.065 51 V CA 0.916 63.139 62.300 -0.128 0.000 1.086 51 V CB -0.489 31.239 31.823 -0.159 0.000 0.700 51 V HN 0.483 nan 8.190 nan 0.000 0.467 52 Q N 1.465 121.237 119.800 -0.047 0.000 2.084 52 Q HA -0.244 4.096 4.340 0.001 0.000 0.202 52 Q C 2.474 178.434 176.000 -0.066 0.000 0.978 52 Q CA 2.387 58.167 55.803 -0.038 0.000 0.844 52 Q CB -0.217 28.527 28.738 0.010 0.000 0.898 52 Q HN 0.745 nan 8.270 nan 0.000 0.426 53 R N -0.103 120.375 120.500 -0.037 0.000 2.090 53 R HA -0.124 4.216 4.340 0.001 0.000 0.228 53 R C 2.530 178.746 176.300 -0.141 0.000 1.110 53 R CA 1.027 57.089 56.100 -0.062 0.000 0.973 53 R CB -0.323 29.994 30.300 0.028 0.000 0.869 53 R HN 0.272 nan 8.270 nan 0.000 0.440 54 L N 0.416 121.617 121.223 -0.037 0.000 1.990 54 L HA -0.204 4.137 4.340 0.001 0.000 0.213 54 L C 2.271 179.018 176.870 -0.205 0.000 1.072 54 L CA 2.438 57.237 54.840 -0.068 0.000 0.755 54 L CB -0.955 40.922 42.059 -0.302 0.000 0.889 54 L HN 0.185 nan 8.230 nan 0.000 0.432 55 S N -1.514 114.031 115.700 -0.259 0.000 2.368 55 S HA -0.264 4.206 4.470 0.001 0.000 0.225 55 S C 2.028 176.594 174.600 -0.057 0.000 1.030 55 S CA 1.451 59.577 58.200 -0.123 0.000 0.999 55 S CB -0.362 62.808 63.200 -0.051 0.000 0.844 55 S HN 0.694 nan 8.310 nan 0.000 0.459 56 Q N 1.225 120.967 119.800 -0.097 0.000 2.046 56 Q HA -0.031 4.309 4.340 0.001 0.000 0.200 56 Q C 2.029 177.956 176.000 -0.122 0.000 0.975 56 Q CA 1.675 57.426 55.803 -0.086 0.000 0.836 56 Q CB -0.238 28.444 28.738 -0.095 0.000 0.896 56 Q HN 0.296 nan 8.270 nan 0.000 0.428 57 K N -0.497 119.744 120.400 -0.266 0.000 2.097 57 K HA -0.050 4.271 4.320 0.001 0.000 0.206 57 K C 2.158 178.722 176.600 -0.060 0.000 1.049 57 K CA 1.653 57.754 56.287 -0.310 0.000 0.933 57 K CB -0.685 31.238 32.500 -0.962 0.000 0.717 57 K HN 0.289 nan 8.250 nan 0.000 0.442 58 T N 1.545 116.081 114.554 -0.029 0.000 2.777 58 T HA -0.124 4.226 4.350 0.001 0.000 0.266 58 T C 1.928 176.645 174.700 0.028 0.000 1.040 58 T CA 1.391 63.519 62.100 0.047 0.000 1.141 58 T CB -0.008 68.890 68.868 0.050 0.000 0.868 58 T HN 0.298 nan 8.240 nan 0.000 0.444 59 K N 1.078 121.518 120.400 0.066 0.000 2.057 59 K HA -0.161 4.159 4.320 0.001 0.000 0.207 59 K C 2.179 178.822 176.600 0.071 0.000 1.049 59 K CA 1.540 57.891 56.287 0.106 0.000 0.931 59 K CB -0.060 32.487 32.500 0.078 0.000 0.714 59 K HN 0.396 nan 8.250 nan 0.000 0.440 60 E N -0.295 119.930 120.200 0.041 0.000 2.085 60 E HA -0.215 4.135 4.350 0.001 0.000 0.194 60 E C 1.823 178.459 176.600 0.060 0.000 0.994 60 E CA 1.467 57.888 56.400 0.035 0.000 0.801 60 E CB -0.229 29.483 29.700 0.021 0.000 0.743 60 E HN 0.330 nan 8.360 nan 0.000 0.453 61 F N 1.058 120.933 119.950 -0.124 0.000 2.060 61 F HA -0.180 4.346 4.527 -0.001 0.000 0.295 61 F C 2.051 177.773 175.800 -0.130 0.000 1.120 61 F CA 1.972 59.804 58.000 -0.281 0.000 1.205 61 F CB -0.527 38.039 39.000 -0.724 0.000 0.986 61 F HN 0.029 nan 8.300 nan 0.000 0.470 62 H N -1.064 117.867 119.070 -0.232 0.000 2.387 62 H HA -0.149 4.408 4.556 0.001 0.000 0.299 62 H C 1.845 177.040 175.328 -0.221 0.000 1.099 62 H CA 1.399 57.275 56.048 -0.287 0.000 1.315 62 H CB 0.028 29.776 29.762 -0.023 0.000 1.380 62 H HN 0.210 nan 8.280 nan 0.000 0.513 63 M N -0.083 119.519 119.600 0.004 0.000 2.541 63 M HA 0.011 4.491 4.480 0.001 0.000 0.252 63 M C 1.927 178.190 176.300 -0.061 0.000 1.125 63 M CA 0.610 55.899 55.300 -0.019 0.000 1.091 63 M CB -0.125 32.482 32.600 0.012 0.000 1.420 63 M HN 0.240 nan 8.290 nan 0.000 0.486 64 S N -0.984 114.665 115.700 -0.085 0.000 2.506 64 S HA 0.229 4.699 4.470 0.001 0.000 0.219 64 S C 0.771 175.319 174.600 -0.086 0.000 1.031 64 S CA -0.505 57.642 58.200 -0.087 0.000 0.911 64 S CB 0.215 63.354 63.200 -0.102 0.000 0.812 64 S HN 0.399 nan 8.310 nan 0.000 0.497 65 I N 4.047 124.532 120.570 -0.141 0.000 2.648 65 I HA 0.184 4.354 4.170 0.001 0.000 0.284 65 I C 0.348 176.335 176.117 -0.216 0.000 1.153 65 I CA 0.212 61.391 61.300 -0.201 0.000 1.426 65 I CB 1.100 38.731 38.000 -0.614 0.000 1.381 65 I HN 0.433 nan 8.210 nan 0.000 0.571 66 T N 3.831 118.285 114.554 -0.166 0.000 2.944 66 T HA 0.468 4.819 4.350 0.001 0.000 0.284 66 T C -1.935 172.646 174.700 -0.198 0.000 1.010 66 T CA -1.729 60.284 62.100 -0.145 0.000 1.025 66 T CB 1.484 70.307 68.868 -0.075 0.000 1.079 66 T HN 0.357 nan 8.240 nan 0.000 0.516 67 P HA -0.133 nan 4.420 nan 0.000 0.216 67 P C 1.449 178.683 177.300 -0.109 0.000 1.153 67 P CA 1.118 64.098 63.100 -0.201 0.000 0.858 67 P CB 0.103 31.753 31.700 -0.084 0.000 0.789 68 E N 0.257 120.469 120.200 0.021 0.000 2.058 68 E HA -0.250 4.100 4.350 0.001 0.000 0.194 68 E C 1.809 178.457 176.600 0.080 0.000 0.997 68 E CA 1.352 57.822 56.400 0.118 0.000 0.801 68 E CB -0.266 29.482 29.700 0.081 0.000 0.746 68 E HN 0.298 nan 8.360 nan 0.000 0.450 69 E N 0.221 120.412 120.200 -0.015 0.000 2.110 69 E HA -0.175 4.175 4.350 0.001 0.000 0.193 69 E C 2.143 178.678 176.600 -0.108 0.000 0.988 69 E CA 1.044 57.427 56.400 -0.028 0.000 0.804 69 E CB 0.043 29.714 29.700 -0.050 0.000 0.745 69 E HN 0.221 nan 8.360 nan 0.000 0.458 70 K N 0.089 120.300 120.400 -0.315 0.000 2.057 70 K HA -0.154 4.166 4.320 0.001 0.000 0.207 70 K C 1.859 178.351 176.600 -0.180 0.000 1.049 70 K CA 1.414 57.397 56.287 -0.506 0.000 0.931 70 K CB -0.213 31.790 32.500 -0.829 0.000 0.714 70 K HN 0.221 nan 8.250 nan 0.000 0.440 71 W N 1.902 123.183 121.300 -0.032 0.000 2.338 71 W HA -0.189 4.472 4.660 0.001 0.000 0.304 71 W C 1.724 178.321 176.519 0.130 0.000 1.212 71 W CA 0.461 57.828 57.345 0.035 0.000 1.264 71 W CB -0.152 29.312 29.460 0.007 0.000 1.142 71 W HN 0.094 nan 8.180 nan 0.000 0.512 72 D N -0.242 120.368 120.400 0.350 0.000 2.264 72 D HA -0.068 4.573 4.640 0.001 0.000 0.208 72 D C 1.817 178.326 176.300 0.349 0.000 0.966 72 D CA 1.124 55.328 54.000 0.341 0.000 0.864 72 D CB -0.294 40.635 40.800 0.215 0.000 0.933 72 D HN 0.225 nan 8.370 nan 0.000 0.499 73 L N -0.097 121.300 121.223 0.291 0.000 2.693 73 L HA 0.308 4.648 4.340 0.001 0.000 0.235 73 L C 0.809 177.898 176.870 0.365 0.000 1.127 73 L CA -0.355 54.656 54.840 0.285 0.000 0.914 73 L CB 0.237 42.488 42.059 0.319 0.000 1.193 73 L HN -0.158 nan 8.230 nan 0.000 0.502 74 A N 1.499 124.585 122.820 0.442 0.000 2.462 74 A HA 0.331 4.651 4.320 0.001 0.000 0.243 74 A C 0.502 178.329 177.584 0.404 0.000 1.076 74 A CA -0.427 51.851 52.037 0.403 0.000 0.773 74 A CB -0.031 19.203 19.000 0.389 0.000 1.010 74 A HN 0.328 nan 8.150 nan 0.000 0.493 75 I N 0.080 120.788 120.570 0.231 0.000 3.194 75 I HA 0.200 4.371 4.170 0.001 0.000 0.283 75 I C 1.553 177.753 176.117 0.138 0.000 1.199 75 I CA -0.212 61.149 61.300 0.102 0.000 1.328 75 I CB 0.517 38.401 38.000 -0.194 0.000 1.404 75 I HN 0.927 nan 8.210 nan 0.000 0.618 76 R N 3.026 123.565 120.500 0.066 0.000 2.193 76 R HA -0.073 4.267 4.340 0.001 0.000 0.229 76 R C 1.721 178.001 176.300 -0.034 0.000 1.110 76 R CA 1.329 57.455 56.100 0.043 0.000 0.988 76 R CB -0.683 29.635 30.300 0.030 0.000 0.871 76 R HN 0.830 nan 8.270 nan 0.000 0.458 77 A N 0.481 123.223 122.820 -0.130 0.000 2.019 77 A HA -0.125 4.195 4.320 0.001 0.000 0.219 77 A C 1.067 178.407 177.584 -0.407 0.000 1.164 77 A CA 0.956 52.807 52.037 -0.310 0.000 0.644 77 A CB -0.428 18.282 19.000 -0.483 0.000 0.805 77 A HN 0.550 nan 8.150 nan 0.000 0.449 78 Y N -2.058 118.264 120.300 0.036 0.000 2.462 78 Y HA 0.270 4.821 4.550 0.001 0.000 0.253 78 Y C 0.683 176.713 175.900 0.216 0.000 1.095 78 Y CA 0.022 58.213 58.100 0.152 0.000 1.283 78 Y CB 0.575 39.126 38.460 0.152 0.000 1.138 78 Y HN 0.314 nan 8.280 nan 0.000 0.522 79 N N 0.420 119.248 118.700 0.212 0.000 2.581 79 N HA 0.130 4.870 4.740 0.001 0.000 0.279 79 N C -0.116 175.361 175.510 -0.056 0.000 1.124 79 N CA -0.146 52.932 53.050 0.047 0.000 0.833 79 N CB 1.044 39.504 38.487 -0.045 0.000 1.338 79 N HN 0.040 nan 8.380 nan 0.000 0.533 80 K N 1.293 121.657 120.400 -0.060 0.000 2.360 80 K HA -0.069 4.251 4.320 0.001 0.000 0.201 80 K C 0.605 177.178 176.600 -0.045 0.000 1.046 80 K CA 0.982 57.242 56.287 -0.045 0.000 0.945 80 K CB 0.406 32.879 32.500 -0.046 0.000 0.750 80 K HN 0.611 nan 8.250 nan 0.000 0.464 81 E N -0.014 120.119 120.200 -0.113 0.000 2.338 81 E HA -0.114 4.236 4.350 0.001 0.000 0.197 81 E C 0.116 176.788 176.600 0.120 0.000 1.007 81 E CA 0.683 57.053 56.400 -0.050 0.000 0.849 81 E CB -0.007 29.628 29.700 -0.107 0.000 0.774 81 E HN 0.518 nan 8.360 nan 0.000 0.506 82 H N 0.615 119.714 119.070 0.048 0.000 2.423 82 H HA 0.160 4.716 4.556 0.001 0.000 0.227 82 H C 0.837 176.184 175.328 0.032 0.000 1.596 82 H CA -0.693 55.386 56.048 0.051 0.000 1.207 82 H CB 0.486 30.294 29.762 0.077 0.000 1.595 82 H HN -0.010 nan 8.280 nan 0.000 0.534 83 Q N 0.479 120.357 119.800 0.130 0.000 2.291 83 Q HA -0.116 4.224 4.340 0.001 0.000 0.206 83 Q C 0.827 176.859 176.000 0.052 0.000 0.976 83 Q CA 0.994 56.837 55.803 0.068 0.000 0.875 83 Q CB 0.222 28.985 28.738 0.042 0.000 0.927 83 Q HN 0.667 nan 8.270 nan 0.000 0.450 84 D N 0.421 120.854 120.400 0.056 0.000 2.347 84 D HA -0.044 4.596 4.640 0.001 0.000 0.213 84 D C 0.100 176.418 176.300 0.030 0.000 0.985 84 D CA 0.446 54.466 54.000 0.033 0.000 0.879 84 D CB 0.179 40.993 40.800 0.024 0.000 0.919 84 D HN 0.308 nan 8.370 nan 0.000 0.526 85 Q N 0.883 120.712 119.800 0.048 0.000 2.566 85 Q HA 0.199 4.539 4.340 0.001 0.000 0.221 85 Q C 0.820 176.832 176.000 0.020 0.000 1.195 85 Q CA -0.287 55.538 55.803 0.038 0.000 0.967 85 Q CB 1.558 30.333 28.738 0.061 0.000 1.337 85 Q HN -0.029 nan 8.270 nan 0.000 0.553 86 V N 1.610 121.529 119.914 0.009 0.000 2.426 86 V HA -0.105 4.015 4.120 0.001 0.000 0.242 86 V C 1.816 177.908 176.094 -0.004 0.000 1.036 86 V CA 1.363 63.657 62.300 -0.010 0.000 1.044 86 V CB -0.011 31.810 31.823 -0.003 0.000 0.688 86 V HN 0.577 nan 8.190 nan 0.000 0.462 87 R N 0.222 120.743 120.500 0.036 0.000 2.103 87 R HA 0.402 4.743 4.340 0.001 0.000 0.212 87 R C 0.983 177.363 176.300 0.135 0.000 1.107 87 R CA 0.725 56.884 56.100 0.099 0.000 1.025 87 R CB -0.018 30.322 30.300 0.066 0.000 0.929 87 R HN 0.404 nan 8.270 nan 0.000 0.456 88 A N 1.078 123.927 122.820 0.048 0.000 2.289 88 A HA 0.626 4.946 4.320 0.001 0.000 0.298 88 A C 0.185 177.754 177.584 -0.024 0.000 1.208 88 A CA 0.331 52.349 52.037 -0.031 0.000 0.845 88 A CB 0.734 19.692 19.000 -0.069 0.000 1.125 88 A HN 0.451 nan 8.150 nan 0.000 0.517 89 G N 0.301 109.053 108.800 -0.081 0.000 2.302 89 G HA2 0.211 4.171 3.960 0.001 0.000 0.276 89 G HA3 0.211 4.171 3.960 0.001 0.000 0.276 89 G C -1.278 173.814 174.900 0.320 0.000 1.316 89 G CA -0.669 44.485 45.100 0.091 0.000 0.988 89 G HN 0.963 nan 8.290 nan 0.000 0.479 90 Y N 0.235 120.751 120.300 0.361 0.000 2.308 90 Y HA 0.680 5.230 4.550 -0.000 0.000 0.329 90 Y C -0.582 175.477 175.900 0.266 0.000 1.111 90 Y CA -0.227 58.110 58.100 0.395 0.000 1.179 90 Y CB 1.223 39.835 38.460 0.253 0.000 1.201 90 Y HN 0.441 nan 8.280 nan 0.000 0.483 91 Y N 5.850 125.999 120.300 -0.251 0.000 2.388 91 Y HA 0.351 4.901 4.550 0.001 0.000 0.328 91 Y C -0.903 174.727 175.900 -0.450 0.000 0.963 91 Y CA -1.265 56.698 58.100 -0.229 0.000 1.240 91 Y CB 0.466 38.872 38.460 -0.089 0.000 1.118 91 Y HN 0.419 nan 8.280 nan 0.000 0.484 92 L N 2.636 123.351 121.223 -0.847 0.000 2.417 92 L HA 0.344 4.684 4.340 0.001 0.000 0.268 92 L C 0.801 177.447 176.870 -0.373 0.000 1.158 92 L CA -0.008 54.493 54.840 -0.566 0.000 0.819 92 L CB 0.767 42.324 42.059 -0.836 0.000 1.112 92 L HN 0.685 nan 8.230 nan 0.000 0.458 93 S N 2.509 118.099 115.700 -0.184 0.000 2.600 93 S HA 0.573 5.043 4.470 0.001 0.000 0.265 93 S C -0.129 174.422 174.600 -0.082 0.000 1.325 93 S CA -0.525 57.612 58.200 -0.105 0.000 1.002 93 S CB 0.455 63.597 63.200 -0.097 0.000 0.921 93 S HN 0.404 nan 8.310 nan 0.000 0.554 94 I N 1.594 122.153 120.570 -0.018 0.000 2.537 94 I HA 0.321 4.491 4.170 0.001 0.000 0.276 94 I C -2.686 173.423 176.117 -0.012 0.000 1.063 94 I CA -2.349 58.959 61.300 0.013 0.000 1.144 94 I CB 1.518 39.562 38.000 0.073 0.000 1.252 94 I HN 0.399 nan 8.210 nan 0.000 0.480 95 P HA 0.044 nan 4.420 nan 0.000 0.264 95 P C 1.078 178.356 177.300 -0.036 0.000 1.183 95 P CA 0.933 64.002 63.100 -0.051 0.000 0.763 95 P CB 0.687 32.358 31.700 -0.048 0.000 0.807 96 G N 2.229 110.995 108.800 -0.057 0.000 2.225 96 G HA2 -0.259 3.702 3.960 0.001 0.000 0.254 96 G HA3 -0.259 3.702 3.960 0.001 0.000 0.254 96 G C 0.993 175.879 174.900 -0.024 0.000 0.988 96 G CA 0.352 45.428 45.100 -0.039 0.000 0.625 96 G HN 0.522 nan 8.290 nan 0.000 0.527 97 K N -0.776 119.615 120.400 -0.015 0.000 2.567 97 K HA 0.240 4.560 4.320 0.001 0.000 0.199 97 K C 0.623 177.239 176.600 0.028 0.000 1.412 97 K CA 0.698 56.991 56.287 0.011 0.000 1.020 97 K CB 0.930 33.446 32.500 0.026 0.000 1.487 97 K HN 0.381 nan 8.250 nan 0.000 0.531 98 K N 0.627 121.040 120.400 0.022 0.000 2.601 98 K HA 0.486 4.807 4.320 0.001 0.000 0.249 98 K C -0.103 176.500 176.600 0.005 0.000 0.966 98 K CA -0.060 56.256 56.287 0.048 0.000 0.827 98 K CB 1.820 34.367 32.500 0.079 0.000 1.178 98 K HN -0.039 nan 8.250 nan 0.000 0.437 99 A N 3.972 126.807 122.820 0.025 0.000 1.911 99 A HA 0.072 4.392 4.320 0.001 0.000 0.212 99 A C 0.598 178.157 177.584 -0.042 0.000 1.189 99 A CA 0.440 52.457 52.037 -0.034 0.000 0.639 99 A CB 0.068 19.083 19.000 0.024 0.000 0.839 99 A HN 0.440 nan 8.150 nan 0.000 0.449 100 V N 1.669 121.556 119.914 -0.044 0.000 2.811 100 V HA 0.346 4.466 4.120 0.001 0.000 0.302 100 V C -0.151 175.825 176.094 -0.195 0.000 1.063 100 V CA 0.127 62.278 62.300 -0.249 0.000 1.088 100 V CB 0.884 32.464 31.823 -0.405 0.000 0.982 100 V HN 0.722 nan 8.190 nan 0.000 0.485 101 E N 4.643 124.686 120.200 -0.261 0.000 2.429 101 E HA 0.818 5.168 4.350 0.001 0.000 0.276 101 E C -1.301 175.114 176.600 -0.309 0.000 0.953 101 E CA -0.789 55.480 56.400 -0.217 0.000 0.787 101 E CB 2.315 31.958 29.700 -0.095 0.000 1.307 101 E HN 0.754 nan 8.360 nan 0.000 0.458 102 S N 0.430 115.881 115.700 -0.415 0.000 2.611 102 S HA 0.647 5.117 4.470 0.001 0.000 0.268 102 S C -1.621 172.708 174.600 -0.451 0.000 1.156 102 S CA -1.022 56.980 58.200 -0.330 0.000 0.817 102 S CB 1.219 64.220 63.200 -0.331 0.000 1.122 102 S HN 0.598 nan 8.310 nan 0.000 0.466 103 F N 1.118 120.945 119.950 -0.205 0.000 2.539 103 F HA 0.716 5.244 4.527 0.001 0.000 0.318 103 F C -0.591 175.246 175.800 0.061 0.000 1.135 103 F CA -0.794 57.197 58.000 -0.015 0.000 0.915 103 F CB 1.516 40.716 39.000 0.333 0.000 1.176 103 F HN 1.065 nan 8.300 nan 0.000 0.440 104 C N 8.143 127.123 119.300 -0.533 0.000 2.382 104 C HA 0.851 5.311 4.460 0.001 0.000 0.327 104 C C -1.251 173.415 174.990 -0.540 0.000 1.250 104 C CA -0.389 58.388 59.018 -0.402 0.000 1.707 104 C CB -0.310 27.297 27.740 -0.221 0.000 2.272 104 C HN 0.839 nan 8.230 nan 0.000 0.506 105 Y N 4.233 124.279 120.300 -0.424 0.000 2.581 105 Y HA 0.838 5.388 4.550 0.000 0.000 0.345 105 Y C -1.062 174.798 175.900 -0.066 0.000 1.036 105 Y CA -1.474 56.417 58.100 -0.349 0.000 1.042 105 Y CB 0.505 38.705 38.460 -0.435 0.000 1.289 105 Y HN 0.600 nan 8.280 nan 0.000 0.471 106 L N 1.004 122.241 121.223 0.024 0.000 2.391 106 L HA 0.435 4.775 4.340 0.001 0.000 0.266 106 L C 0.052 176.695 176.870 -0.378 0.000 1.035 106 L CA -1.571 53.247 54.840 -0.036 0.000 0.877 106 L CB 0.669 42.762 42.059 0.057 0.000 1.504 106 L HN 0.724 nan 8.230 nan 0.000 0.503 107 N N 1.339 119.629 118.700 -0.683 0.000 2.315 107 N HA -0.045 4.696 4.740 0.001 0.000 0.270 107 N C -1.973 173.085 175.510 -0.753 0.000 1.329 107 N CA -0.714 51.652 53.050 -1.139 0.000 0.860 107 N CB 1.050 38.669 38.487 -1.447 0.000 1.095 107 N HN 0.237 nan 8.380 nan 0.000 0.487 108 P HA -0.037 nan 4.420 nan 0.000 0.225 108 P C 0.433 177.737 177.300 0.006 0.000 1.148 108 P CA 0.854 63.858 63.100 -0.161 0.000 0.779 108 P CB 0.287 31.940 31.700 -0.080 0.000 0.780 109 N N -1.302 117.398 118.700 -0.001 0.000 2.515 109 N HA -0.020 4.720 4.740 0.001 0.000 0.185 109 N C -0.042 175.634 175.510 0.277 0.000 1.109 109 N CA 0.501 53.637 53.050 0.144 0.000 0.903 109 N CB -0.327 38.273 38.487 0.188 0.000 0.969 109 N HN 0.114 nan 8.380 nan 0.000 0.450 110 F N 2.061 122.008 119.950 -0.005 0.000 2.619 110 F HA 0.132 4.660 4.527 0.002 0.000 0.350 110 F C 1.283 177.104 175.800 0.035 0.000 1.259 110 F CA -0.989 56.953 58.000 -0.097 0.000 1.204 110 F CB -1.234 37.692 39.000 -0.124 0.000 1.556 110 F HN -0.213 nan 8.300 nan 0.000 0.650 111 T N -0.563 114.161 114.554 0.284 0.000 2.936 111 T HA 0.370 4.720 4.350 0.001 0.000 0.282 111 T C -1.776 173.024 174.700 0.166 0.000 1.003 111 T CA -2.155 60.065 62.100 0.199 0.000 1.005 111 T CB 1.881 70.851 68.868 0.171 0.000 1.097 111 T HN -0.001 nan 8.240 nan 0.000 0.532 112 P HA -0.103 nan 4.420 nan 0.000 0.218 112 P C 0.941 178.288 177.300 0.078 0.000 1.146 112 P CA 1.161 64.312 63.100 0.085 0.000 0.813 112 P CB -0.081 31.660 31.700 0.068 0.000 0.778 113 D N -3.336 117.117 120.400 0.088 0.000 2.340 113 D HA -0.104 4.537 4.640 0.001 0.000 0.220 113 D C 0.675 177.020 176.300 0.074 0.000 1.039 113 D CA 0.044 54.082 54.000 0.063 0.000 0.866 113 D CB -1.282 39.544 40.800 0.042 0.000 0.913 113 D HN 0.214 nan 8.370 nan 0.000 0.523 114 H N 1.412 120.501 119.070 0.032 0.000 2.848 114 H HA 0.055 4.611 4.556 0.000 0.000 0.341 114 H C -1.592 173.715 175.328 -0.036 0.000 1.060 114 H CA -0.987 55.079 56.048 0.031 0.000 1.444 114 H CB 1.636 31.455 29.762 0.095 0.000 1.446 114 H HN -0.157 nan 8.280 nan 0.000 0.583 115 P HA -0.118 nan 4.420 nan 0.000 0.218 115 P C 1.412 178.685 177.300 -0.044 0.000 1.148 115 P CA 1.060 64.098 63.100 -0.103 0.000 0.822 115 P CB 0.362 31.960 31.700 -0.169 0.000 0.784 116 R N -0.934 119.614 120.500 0.081 0.000 2.148 116 R HA 0.051 4.391 4.340 0.001 0.000 0.223 116 R C 2.063 178.172 176.300 -0.319 0.000 1.088 116 R CA 0.810 56.732 56.100 -0.297 0.000 0.985 116 R CB -1.110 28.712 30.300 -0.796 0.000 0.880 116 R HN 0.261 nan 8.270 nan 0.000 0.451 117 I N 1.223 121.708 120.570 -0.141 0.000 2.286 117 I HA -0.186 3.984 4.170 0.001 0.000 0.245 117 I C 2.287 178.364 176.117 -0.066 0.000 1.104 117 I CA 1.090 62.324 61.300 -0.110 0.000 1.397 117 I CB -0.919 37.066 38.000 -0.026 0.000 1.072 117 I HN 0.108 nan 8.210 nan 0.000 0.417 118 Q N 0.748 120.526 119.800 -0.036 0.000 2.096 118 Q HA -0.121 4.219 4.340 0.001 0.000 0.204 118 Q C 2.253 178.218 176.000 -0.059 0.000 0.982 118 Q CA 1.860 57.642 55.803 -0.036 0.000 0.850 118 Q CB -0.362 28.360 28.738 -0.027 0.000 0.901 118 Q HN 0.528 nan 8.270 nan 0.000 0.422 119 A N 0.597 123.361 122.820 -0.093 0.000 2.206 119 A HA -0.057 4.264 4.320 0.001 0.000 0.211 119 A C 0.508 178.022 177.584 -0.116 0.000 1.158 119 A CA 0.399 52.373 52.037 -0.105 0.000 0.761 119 A CB -0.117 18.803 19.000 -0.133 0.000 0.801 119 A HN 0.398 nan 8.150 nan 0.000 0.473 120 K N 0.141 120.466 120.400 -0.125 0.000 3.096 120 K HA -0.120 4.201 4.320 0.001 0.000 0.266 120 K C -0.621 175.894 176.600 -0.142 0.000 1.043 120 K CA 0.787 57.009 56.287 -0.108 0.000 0.758 120 K CB -2.553 29.910 32.500 -0.061 0.000 1.260 120 K HN 0.492 nan 8.250 nan 0.000 0.481 121 T N 2.242 116.644 114.554 -0.254 0.000 2.888 121 T HA 0.168 4.518 4.350 0.001 0.000 0.301 121 T C -2.095 172.509 174.700 -0.161 0.000 1.001 121 T CA -0.943 60.953 62.100 -0.339 0.000 1.147 121 T CB 0.641 69.082 68.868 -0.712 0.000 0.931 121 T HN -0.003 nan 8.240 nan 0.000 0.541 122 P HA 0.020 nan 4.420 nan 0.000 0.266 122 P C 1.015 178.383 177.300 0.113 0.000 1.193 122 P CA 0.771 63.894 63.100 0.039 0.000 0.770 122 P CB 0.220 31.991 31.700 0.117 0.000 0.836 123 T N -1.619 112.973 114.554 0.063 0.000 7.013 123 T HA -0.260 4.091 4.350 0.001 0.000 0.288 123 T C 0.070 174.689 174.700 -0.134 0.000 2.146 123 T CA 1.048 63.147 62.100 -0.001 0.000 3.498 123 T CB -2.873 66.020 68.868 0.043 0.000 1.517 123 T HN 0.602 nan 8.240 nan 0.000 1.113 124 H N 2.110 121.088 119.070 -0.153 0.000 2.488 124 H HA 0.835 5.391 4.556 0.001 0.000 0.322 124 H C 0.275 175.481 175.328 -0.202 0.000 1.078 124 H CA -0.282 55.553 56.048 -0.355 0.000 1.260 124 H CB 1.098 30.428 29.762 -0.719 0.000 1.425 124 H HN 0.621 nan 8.280 nan 0.000 0.471 125 E N 1.291 121.510 120.200 0.033 0.000 2.413 125 E HA 0.360 4.711 4.350 0.001 0.000 0.277 125 E C -1.019 175.663 176.600 0.135 0.000 0.958 125 E CA -1.056 55.380 56.400 0.060 0.000 0.779 125 E CB 2.794 32.528 29.700 0.055 0.000 1.278 125 E HN 0.195 nan 8.360 nan 0.000 0.456 126 V N 2.768 122.738 119.914 0.094 0.000 2.488 126 V HA 0.103 4.224 4.120 0.001 0.000 0.277 126 V C 0.212 176.349 176.094 0.072 0.000 1.046 126 V CA -0.769 61.604 62.300 0.120 0.000 0.986 126 V CB 0.542 32.427 31.823 0.102 0.000 0.989 126 V HN 0.565 nan 8.190 nan 0.000 0.475 127 N N 2.761 121.505 118.700 0.073 0.000 2.395 127 N HA 0.165 4.906 4.740 0.001 0.000 0.246 127 N C -0.208 175.204 175.510 -0.162 0.000 1.246 127 N CA -0.018 52.971 53.050 -0.102 0.000 0.879 127 N CB 1.288 39.709 38.487 -0.111 0.000 1.098 127 N HN 0.647 nan 8.380 nan 0.000 0.444 128 V N -1.143 118.581 119.914 -0.317 0.000 2.630 128 V HA 0.769 4.890 4.120 0.001 0.000 0.305 128 V C -0.905 174.990 176.094 -0.331 0.000 1.046 128 V CA -0.896 61.304 62.300 -0.166 0.000 0.934 128 V CB 1.127 32.935 31.823 -0.025 0.000 1.003 128 V HN 0.577 nan 8.190 nan 0.000 0.451 129 W N 2.482 123.917 121.300 0.226 0.000 3.032 129 W HA 0.731 5.393 4.660 0.002 0.000 0.335 129 W C -2.263 174.341 176.519 0.143 0.000 1.154 129 W CA -1.612 55.856 57.345 0.204 0.000 1.204 129 W CB 1.695 31.227 29.460 0.121 0.000 1.416 129 W HN 0.524 nan 8.180 nan 0.000 0.521 130 P HA 0.020 nan 4.420 nan 0.000 0.273 130 P C -0.548 176.914 177.300 0.269 0.000 1.250 130 P CA -0.139 63.091 63.100 0.218 0.000 0.793 130 P CB 0.756 32.463 31.700 0.011 0.000 1.011 131 D N -0.394 120.150 120.400 0.240 0.000 2.458 131 D HA -0.069 4.571 4.640 0.001 0.000 0.243 131 D C 1.292 177.718 176.300 0.209 0.000 1.146 131 D CA 0.175 54.292 54.000 0.196 0.000 0.877 131 D CB 0.539 41.428 40.800 0.148 0.000 1.176 131 D HN 0.299 nan 8.370 nan 0.000 0.461 132 E N 1.893 122.183 120.200 0.150 0.000 2.085 132 E HA -0.222 4.129 4.350 0.001 0.000 0.194 132 E C 1.754 178.412 176.600 0.097 0.000 0.994 132 E CA 2.236 58.709 56.400 0.122 0.000 0.801 132 E CB -0.328 29.413 29.700 0.068 0.000 0.743 132 E HN 0.670 nan 8.360 nan 0.000 0.453 133 T N -1.749 112.846 114.554 0.069 0.000 2.867 133 T HA -0.094 4.256 4.350 0.001 0.000 0.268 133 T C 1.728 176.428 174.700 -0.001 0.000 1.057 133 T CA 1.281 63.401 62.100 0.032 0.000 1.136 133 T CB -0.195 68.687 68.868 0.024 0.000 0.874 133 T HN 0.128 nan 8.240 nan 0.000 0.466 134 K N 0.155 120.557 120.400 0.004 0.000 2.243 134 K HA 0.042 4.362 4.320 0.001 0.000 0.201 134 K C 0.558 176.918 176.600 -0.400 0.000 1.051 134 K CA 0.681 56.877 56.287 -0.151 0.000 0.970 134 K CB 0.143 32.592 32.500 -0.086 0.000 0.755 134 K HN 0.545 nan 8.250 nan 0.000 0.465 135 H N 0.689 119.790 119.070 0.051 0.000 2.379 135 H HA 0.208 4.764 4.556 0.000 0.000 0.229 135 H C -2.621 172.771 175.328 0.106 0.000 1.423 135 H CA -2.070 54.023 56.048 0.075 0.000 1.375 135 H CB 0.632 30.451 29.762 0.094 0.000 1.592 135 H HN 0.030 nan 8.280 nan 0.000 0.507 136 P HA 0.017 nan 4.420 nan 0.000 0.264 136 P C 1.261 178.626 177.300 0.108 0.000 1.193 136 P CA 1.096 64.249 63.100 0.088 0.000 0.763 136 P CB 0.906 32.628 31.700 0.037 0.000 0.810 137 G N 2.839 111.690 108.800 0.085 0.000 2.205 137 G HA2 -0.391 3.570 3.960 0.001 0.000 0.261 137 G HA3 -0.391 3.570 3.960 0.001 0.000 0.261 137 G C 0.632 175.593 174.900 0.101 0.000 0.980 137 G CA 0.325 45.468 45.100 0.071 0.000 0.632 137 G HN 0.497 nan 8.290 nan 0.000 0.533 138 F N 1.268 121.220 119.950 0.003 0.000 2.113 138 F HA 0.022 4.548 4.527 -0.001 0.000 0.297 138 F C 2.638 178.354 175.800 -0.141 0.000 1.103 138 F CA 2.614 60.604 58.000 -0.016 0.000 1.248 138 F CB -0.389 38.604 39.000 -0.011 0.000 0.999 138 F HN 0.349 nan 8.300 nan 0.000 0.475 139 Q N 0.154 119.671 119.800 -0.471 0.000 2.061 139 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 139 Q C 1.831 177.323 176.000 -0.846 0.000 0.984 139 Q CA 2.174 57.310 55.803 -1.112 0.000 0.846 139 Q CB -0.316 27.767 28.738 -1.091 0.000 0.902 139 Q HN 0.409 nan 8.270 nan 0.000 0.421 140 D N -0.119 120.019 120.400 -0.437 0.000 2.117 140 D HA -0.161 4.479 4.640 0.001 0.000 0.197 140 D C 1.614 177.787 176.300 -0.212 0.000 0.987 140 D CA 0.952 54.788 54.000 -0.273 0.000 0.829 140 D CB -0.407 40.313 40.800 -0.133 0.000 0.961 140 D HN 0.286 nan 8.370 nan 0.000 0.460 141 F N 1.868 121.664 119.950 -0.257 0.000 2.102 141 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 141 F C 2.240 177.928 175.800 -0.187 0.000 1.105 141 F CA 1.705 59.603 58.000 -0.170 0.000 1.239 141 F CB -0.262 38.665 39.000 -0.121 0.000 0.991 141 F HN -0.065 nan 8.300 nan 0.000 0.474 142 A N -0.060 122.486 122.820 -0.458 0.000 1.930 142 A HA -0.167 4.154 4.320 0.001 0.000 0.217 142 A C 2.121 179.552 177.584 -0.255 0.000 1.175 142 A CA 1.761 53.541 52.037 -0.429 0.000 0.627 142 A CB -0.824 17.682 19.000 -0.823 0.000 0.815 142 A HN 0.573 nan 8.150 nan 0.000 0.443 143 E N -1.028 118.944 120.200 -0.380 0.000 2.072 143 E HA -0.229 4.121 4.350 0.001 0.000 0.191 143 E C 2.229 178.749 176.600 -0.132 0.000 0.985 143 E CA 1.292 57.561 56.400 -0.218 0.000 0.801 143 E CB -0.117 29.440 29.700 -0.238 0.000 0.750 143 E HN 0.665 nan 8.360 nan 0.000 0.452 144 Q N 0.254 119.970 119.800 -0.140 0.000 2.124 144 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 144 Q C 1.817 177.738 176.000 -0.133 0.000 0.977 144 Q CA 1.383 57.152 55.803 -0.056 0.000 0.850 144 Q CB -0.415 28.256 28.738 -0.112 0.000 0.901 144 Q HN 0.378 nan 8.270 nan 0.000 0.429 145 Y N -0.397 119.651 120.300 -0.420 0.000 2.181 145 Y HA -0.285 4.265 4.550 -0.000 0.000 0.288 145 Y C 1.939 177.700 175.900 -0.231 0.000 1.146 145 Y CA 1.934 59.815 58.100 -0.365 0.000 1.164 145 Y CB -0.786 37.410 38.460 -0.439 0.000 0.982 145 Y HN 0.305 nan 8.280 nan 0.000 0.515 146 Y N -0.752 119.274 120.300 -0.457 0.000 2.102 146 Y HA -0.363 4.187 4.550 -0.000 0.000 0.280 146 Y C 1.931 177.384 175.900 -0.745 0.000 1.178 146 Y CA 2.349 60.040 58.100 -0.681 0.000 1.146 146 Y CB -0.860 37.212 38.460 -0.648 0.000 0.968 146 Y HN 0.238 nan 8.280 nan 0.000 0.504 147 W N 0.130 121.412 121.300 -0.030 0.000 2.436 147 W HA -0.132 4.527 4.660 -0.001 0.000 0.284 147 W C 2.106 178.553 176.519 -0.121 0.000 1.225 147 W CA 0.550 57.857 57.345 -0.064 0.000 1.271 147 W CB -0.271 29.145 29.460 -0.073 0.000 1.114 147 W HN 0.026 nan 8.180 nan 0.000 0.559 148 D N -0.009 120.356 120.400 -0.059 0.000 2.097 148 D HA -0.180 4.460 4.640 0.001 0.000 0.195 148 D C 2.241 178.381 176.300 -0.266 0.000 0.989 148 D CA 1.346 55.281 54.000 -0.107 0.000 0.827 148 D CB -0.902 39.835 40.800 -0.104 0.000 0.966 148 D HN 0.021 nan 8.370 nan 0.000 0.456 149 V N 0.158 119.647 119.914 -0.708 0.000 2.719 149 V HA -0.135 3.986 4.120 0.001 0.000 0.252 149 V C 1.917 177.581 176.094 -0.717 0.000 1.065 149 V CA 0.842 62.604 62.300 -0.897 0.000 1.086 149 V CB -0.417 30.556 31.823 -1.418 0.000 0.700 149 V HN 0.050 nan 8.190 nan 0.000 0.467 150 F N 1.813 121.337 119.950 -0.710 0.000 2.126 150 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 150 F C 2.124 178.004 175.800 0.134 0.000 1.096 150 F CA 2.057 59.996 58.000 -0.103 0.000 1.255 150 F CB -0.877 38.139 39.000 0.027 0.000 0.997 150 F HN 0.204 nan 8.300 nan 0.000 0.479 151 G N 0.469 109.465 108.800 0.326 0.000 2.421 151 G HA2 -0.285 3.675 3.960 0.001 0.000 0.216 151 G HA3 -0.285 3.675 3.960 0.001 0.000 0.216 151 G C 1.575 176.605 174.900 0.217 0.000 1.171 151 G CA 0.945 46.232 45.100 0.312 0.000 0.775 151 G HN 0.438 nan 8.290 nan 0.000 0.543 152 L N 1.240 122.548 121.223 0.142 0.000 2.046 152 L HA -0.002 4.339 4.340 0.001 0.000 0.208 152 L C 2.817 179.658 176.870 -0.049 0.000 1.077 152 L CA 2.501 57.410 54.840 0.114 0.000 0.747 152 L CB -0.772 41.261 42.059 -0.044 0.000 0.896 152 L HN 0.164 nan 8.230 nan 0.000 0.432 153 S N -1.134 114.519 115.700 -0.079 0.000 2.382 153 S HA -0.186 4.285 4.470 0.001 0.000 0.228 153 S C 2.100 176.614 174.600 -0.142 0.000 1.027 153 S CA 1.312 59.445 58.200 -0.111 0.000 0.991 153 S CB -0.446 62.724 63.200 -0.050 0.000 0.823 153 S HN 0.634 nan 8.310 nan 0.000 0.469 154 S N 1.372 117.044 115.700 -0.047 0.000 2.368 154 S HA -0.088 4.382 4.470 0.001 0.000 0.225 154 S C 2.083 176.660 174.600 -0.039 0.000 1.030 154 S CA 1.190 59.398 58.200 0.013 0.000 0.999 154 S CB -0.445 62.803 63.200 0.080 0.000 0.844 154 S HN 0.550 nan 8.310 nan 0.000 0.459 155 A N 1.279 124.003 122.820 -0.160 0.000 1.902 155 A HA 0.046 4.367 4.320 0.001 0.000 0.217 155 A C 2.185 179.671 177.584 -0.163 0.000 1.181 155 A CA 1.378 53.218 52.037 -0.328 0.000 0.623 155 A CB -0.781 17.632 19.000 -0.979 0.000 0.818 155 A HN 0.565 nan 8.150 nan 0.000 0.443 156 L N -0.632 120.540 121.223 -0.085 0.000 2.046 156 L HA -0.165 4.175 4.340 0.001 0.000 0.208 156 L C 2.493 179.482 176.870 0.198 0.000 1.077 156 L CA 0.964 55.845 54.840 0.068 0.000 0.747 156 L CB -0.507 41.630 42.059 0.130 0.000 0.896 156 L HN 0.367 nan 8.230 nan 0.000 0.432 157 L N -0.411 120.886 121.223 0.125 0.000 2.131 157 L HA -0.211 4.129 4.340 0.001 0.000 0.210 157 L C 2.569 179.637 176.870 0.330 0.000 1.092 157 L CA 1.220 56.192 54.840 0.220 0.000 0.759 157 L CB -0.411 41.689 42.059 0.070 0.000 0.903 157 L HN 0.252 nan 8.230 nan 0.000 0.435 158 K N -0.057 120.451 120.400 0.180 0.000 2.057 158 K HA -0.107 4.213 4.320 0.001 0.000 0.207 158 K C 2.166 178.854 176.600 0.146 0.000 1.049 158 K CA 1.270 57.647 56.287 0.150 0.000 0.931 158 K CB -0.449 32.084 32.500 0.055 0.000 0.714 158 K HN 0.374 nan 8.250 nan 0.000 0.440 159 G N 0.341 109.197 108.800 0.093 0.000 2.418 159 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 159 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 159 G C 1.202 176.149 174.900 0.080 0.000 1.158 159 G CA 0.765 45.878 45.100 0.022 0.000 0.771 159 G HN 0.213 nan 8.290 nan 0.000 0.545 160 Y N 1.292 121.711 120.300 0.198 0.000 2.181 160 Y HA 0.027 4.578 4.550 0.000 0.000 0.288 160 Y C 3.149 179.336 175.900 0.478 0.000 1.146 160 Y CA 0.960 59.258 58.100 0.330 0.000 1.164 160 Y CB -0.320 38.296 38.460 0.260 0.000 0.982 160 Y HN 0.269 nan 8.280 nan 0.000 0.515 161 A N 0.047 123.246 122.820 0.633 0.000 1.877 161 A HA -0.168 4.152 4.320 0.001 0.000 0.216 161 A C 2.235 179.896 177.584 0.128 0.000 1.186 161 A CA 1.671 53.908 52.037 0.333 0.000 0.620 161 A CB -1.117 18.023 19.000 0.234 0.000 0.822 161 A HN 0.464 nan 8.150 nan 0.000 0.443 162 L N -0.778 120.521 121.223 0.126 0.000 2.083 162 L HA -0.199 4.141 4.340 0.001 0.000 0.209 162 L C 3.065 179.979 176.870 0.073 0.000 1.083 162 L CA 0.984 55.857 54.840 0.055 0.000 0.752 162 L CB -0.552 41.531 42.059 0.040 0.000 0.899 162 L HN 0.452 nan 8.230 nan 0.000 0.433 163 A N -0.080 122.826 122.820 0.142 0.000 1.972 163 A HA -0.132 4.188 4.320 0.001 0.000 0.219 163 A C 2.059 179.789 177.584 0.244 0.000 1.169 163 A CA 1.338 53.491 52.037 0.195 0.000 0.635 163 A CB -0.538 18.613 19.000 0.252 0.000 0.810 163 A HN 0.419 nan 8.150 nan 0.000 0.446 164 L N -1.145 120.204 121.223 0.211 0.000 2.611 164 L HA 0.243 4.584 4.340 0.001 0.000 0.229 164 L C 1.499 178.333 176.870 -0.060 0.000 1.137 164 L CA 0.463 55.372 54.840 0.115 0.000 0.901 164 L CB -0.045 42.128 42.059 0.190 0.000 1.098 164 L HN 0.562 nan 8.230 nan 0.000 0.456 165 G N -0.316 108.442 108.800 -0.070 0.000 2.136 165 G HA2 -0.219 3.741 3.960 0.001 0.000 0.242 165 G HA3 -0.219 3.741 3.960 0.001 0.000 0.242 165 G C 0.257 175.015 174.900 -0.237 0.000 0.989 165 G CA -0.031 44.987 45.100 -0.135 0.000 0.682 165 G HN 0.183 nan 8.290 nan 0.000 0.522 166 K N 0.470 120.691 120.400 -0.298 0.000 2.245 166 K HA 0.566 4.886 4.320 0.001 0.000 0.234 166 K C 0.672 177.171 176.600 -0.169 0.000 1.021 166 K CA -0.510 55.542 56.287 -0.391 0.000 0.898 166 K CB 0.961 32.957 32.500 -0.839 0.000 1.163 166 K HN 0.551 nan 8.250 nan 0.000 0.459 167 E N -0.094 120.045 120.200 -0.103 0.000 2.390 167 E HA -0.020 4.330 4.350 0.001 0.000 0.261 167 E C 0.682 177.300 176.600 0.031 0.000 1.076 167 E CA 0.068 56.457 56.400 -0.018 0.000 0.905 167 E CB 0.412 30.115 29.700 0.005 0.000 0.984 167 E HN 0.586 nan 8.360 nan 0.000 0.427 168 E N 2.107 122.333 120.200 0.045 0.000 2.268 168 E HA -0.234 4.116 4.350 0.001 0.000 0.195 168 E C 0.459 177.127 176.600 0.114 0.000 0.995 168 E CA 1.325 57.772 56.400 0.078 0.000 0.836 168 E CB -0.365 29.370 29.700 0.059 0.000 0.763 168 E HN 0.640 nan 8.360 nan 0.000 0.491 169 N N -0.337 118.419 118.700 0.095 0.000 2.314 169 N HA 0.069 4.810 4.740 0.001 0.000 0.200 169 N C 0.635 176.201 175.510 0.094 0.000 1.135 169 N CA -0.197 52.909 53.050 0.094 0.000 0.835 169 N CB -0.065 38.452 38.487 0.050 0.000 0.989 169 N HN 0.122 nan 8.380 nan 0.000 0.478 170 F N 0.589 120.488 119.950 -0.085 0.000 2.091 170 F HA -0.205 4.322 4.527 0.000 0.000 0.299 170 F C 1.080 176.789 175.800 -0.151 0.000 1.103 170 F CA 1.709 59.582 58.000 -0.212 0.000 1.228 170 F CB 0.013 38.746 39.000 -0.445 0.000 0.984 170 F HN -0.009 nan 8.300 nan 0.000 0.477 171 F N -0.329 119.777 119.950 0.260 0.000 2.317 171 F HA 0.246 4.773 4.527 0.000 0.000 0.290 171 F C 2.468 178.364 175.800 0.160 0.000 1.075 171 F CA 0.729 58.839 58.000 0.184 0.000 1.380 171 F CB -1.495 37.613 39.000 0.180 0.000 1.093 171 F HN -0.035 nan 8.300 nan 0.000 0.524 172 A N 1.272 124.283 122.820 0.317 0.000 2.019 172 A HA -0.193 4.127 4.320 0.001 0.000 0.219 172 A C 2.289 179.991 177.584 0.197 0.000 1.164 172 A CA 1.593 53.787 52.037 0.262 0.000 0.644 172 A CB -0.895 18.228 19.000 0.205 0.000 0.805 172 A HN 0.469 nan 8.150 nan 0.000 0.449 173 R N -1.280 119.255 120.500 0.059 0.000 2.241 173 R HA -0.114 4.226 4.340 0.001 0.000 0.224 173 R C 0.857 177.054 176.300 -0.172 0.000 1.101 173 R CA 1.592 57.637 56.100 -0.091 0.000 0.995 173 R CB -0.600 29.564 30.300 -0.227 0.000 0.870 173 R HN 0.634 nan 8.270 nan 0.000 0.463 174 H N -0.821 118.327 119.070 0.129 0.000 2.586 174 H HA 0.107 4.663 4.556 0.000 0.000 0.273 174 H C -0.664 174.799 175.328 0.225 0.000 0.997 174 H CA -0.085 56.045 56.048 0.137 0.000 1.177 174 H CB 0.321 30.138 29.762 0.092 0.000 1.471 174 H HN 0.092 nan 8.280 nan 0.000 0.538 175 F N 2.822 122.865 119.950 0.155 0.000 2.359 175 F HA 0.336 4.863 4.527 0.000 0.000 0.370 175 F C -0.694 175.302 175.800 0.327 0.000 1.077 175 F CA -0.978 57.109 58.000 0.144 0.000 1.136 175 F CB 0.304 39.298 39.000 -0.010 0.000 1.387 175 F HN -0.334 nan 8.300 nan 0.000 0.468 176 K N 6.391 126.899 120.400 0.181 0.000 2.371 176 K HA 0.401 4.722 4.320 0.001 0.000 0.251 176 K C -2.239 174.432 176.600 0.117 0.000 0.934 176 K CA -2.072 54.332 56.287 0.196 0.000 0.798 176 K CB 1.937 34.528 32.500 0.152 0.000 1.204 176 K HN 0.137 nan 8.250 nan 0.000 0.427 177 P HA -0.139 nan 4.420 nan 0.000 0.218 177 P C 0.304 177.625 177.300 0.035 0.000 1.148 177 P CA 1.251 64.221 63.100 -0.217 0.000 0.822 177 P CB 0.418 31.779 31.700 -0.565 0.000 0.784 178 D N -0.972 119.471 120.400 0.071 0.000 2.269 178 D HA -0.099 4.542 4.640 0.001 0.000 0.208 178 D C 0.814 177.354 176.300 0.400 0.000 0.963 178 D CA 1.290 55.405 54.000 0.193 0.000 0.864 178 D CB -0.229 40.651 40.800 0.133 0.000 0.936 178 D HN 0.385 nan 8.370 nan 0.000 0.505 179 D N -2.258 118.350 120.400 0.347 0.000 2.497 179 D HA -0.019 4.621 4.640 0.001 0.000 0.256 179 D C 0.330 176.893 176.300 0.438 0.000 1.273 179 D CA -0.250 54.053 54.000 0.505 0.000 0.812 179 D CB -0.599 40.466 40.800 0.442 0.000 1.190 179 D HN -0.204 nan 8.370 nan 0.000 0.524 180 T N 0.721 115.441 114.554 0.276 0.000 2.928 180 T HA 0.119 4.470 4.350 0.001 0.000 0.305 180 T C 0.985 175.828 174.700 0.238 0.000 1.035 180 T CA -0.055 62.195 62.100 0.251 0.000 1.145 180 T CB 0.355 69.366 68.868 0.239 0.000 0.963 180 T HN 0.186 nan 8.240 nan 0.000 0.545 181 L N 3.885 125.242 121.223 0.222 0.000 2.629 181 L HA 0.327 4.668 4.340 0.001 0.000 0.230 181 L C 1.589 178.529 176.870 0.115 0.000 1.151 181 L CA -0.488 54.468 54.840 0.194 0.000 0.924 181 L CB -0.672 41.485 42.059 0.163 0.000 1.137 181 L HN 0.724 nan 8.230 nan 0.000 0.457 182 A N 0.408 123.284 122.820 0.093 0.000 2.520 182 A HA 0.350 4.670 4.320 0.001 0.000 0.235 182 A C 0.540 178.116 177.584 -0.014 0.000 1.065 182 A CA 0.236 52.211 52.037 -0.104 0.000 0.764 182 A CB 0.164 18.980 19.000 -0.307 0.000 1.002 182 A HN 0.351 nan 8.150 nan 0.000 0.502 183 S N 0.346 115.967 115.700 -0.131 0.000 2.568 183 S HA 0.694 5.165 4.470 0.001 0.000 0.293 183 S C -0.787 173.794 174.600 -0.031 0.000 1.089 183 S CA -0.741 57.464 58.200 0.008 0.000 0.945 183 S CB 1.527 64.764 63.200 0.061 0.000 1.077 183 S HN 0.816 nan 8.310 nan 0.000 0.485 184 V N 1.993 121.822 119.914 -0.141 0.000 2.483 184 V HA 0.608 4.729 4.120 0.001 0.000 0.295 184 V C -0.628 175.349 176.094 -0.196 0.000 1.035 184 V CA -0.604 61.585 62.300 -0.185 0.000 0.896 184 V CB 1.586 33.108 31.823 -0.501 0.000 0.986 184 V HN 0.844 nan 8.190 nan 0.000 0.447 185 V N 5.983 125.874 119.914 -0.038 0.000 2.487 185 V HA 0.450 4.570 4.120 0.001 0.000 0.298 185 V C -0.309 175.851 176.094 0.111 0.000 1.028 185 V CA -0.540 61.756 62.300 -0.007 0.000 0.860 185 V CB 1.759 33.570 31.823 -0.020 0.000 0.991 185 V HN 0.643 nan 8.190 nan 0.000 0.427 186 L N 6.244 127.603 121.223 0.227 0.000 2.288 186 L HA 0.536 4.876 4.340 0.001 0.000 0.283 186 L C -0.456 176.646 176.870 0.386 0.000 1.072 186 L CA -0.069 54.981 54.840 0.351 0.000 0.862 186 L CB 0.450 42.776 42.059 0.444 0.000 1.245 186 L HN 0.501 nan 8.230 nan 0.000 0.432 187 I N 3.320 124.036 120.570 0.243 0.000 2.331 187 I HA 0.335 4.505 4.170 0.001 0.000 0.292 187 I C 0.409 176.531 176.117 0.009 0.000 0.998 187 I CA -0.344 60.980 61.300 0.039 0.000 1.267 187 I CB 1.339 39.308 38.000 -0.051 0.000 1.386 187 I HN 0.556 nan 8.210 nan 0.000 0.476 188 R N 6.132 126.428 120.500 -0.339 0.000 2.255 188 R HA 0.351 4.692 4.340 0.001 0.000 0.326 188 R C -1.731 174.399 176.300 -0.284 0.000 0.986 188 R CA -0.500 55.355 56.100 -0.409 0.000 0.847 188 R CB 0.727 30.550 30.300 -0.794 0.000 1.111 188 R HN 0.459 nan 8.270 nan 0.000 0.452 189 Y N 6.394 126.679 120.300 -0.025 0.000 2.369 189 Y HA 0.335 4.885 4.550 -0.000 0.000 0.337 189 Y C -1.833 174.106 175.900 0.065 0.000 0.961 189 Y CA -2.179 55.947 58.100 0.043 0.000 1.186 189 Y CB 1.579 40.081 38.460 0.070 0.000 1.139 189 Y HN 0.523 nan 8.280 nan 0.000 0.494 190 P HA 0.063 nan 4.420 nan 0.000 0.282 190 P C -1.224 176.232 177.300 0.260 0.000 1.259 190 P CA -0.471 62.724 63.100 0.157 0.000 0.826 190 P CB 1.312 33.035 31.700 0.038 0.000 1.064 191 Y N 2.501 122.874 120.300 0.121 0.000 2.335 191 Y HA 0.435 4.986 4.550 0.001 0.000 0.331 191 Y C -0.824 175.142 175.900 0.110 0.000 1.094 191 Y CA 0.146 58.332 58.100 0.143 0.000 1.253 191 Y CB 0.215 38.724 38.460 0.081 0.000 1.203 191 Y HN 0.167 nan 8.280 nan 0.000 0.508 192 L N 6.168 127.089 121.223 -0.502 0.000 2.436 192 L HA 0.376 4.716 4.340 0.001 0.000 0.268 192 L C -1.500 175.074 176.870 -0.494 0.000 0.974 192 L CA -0.893 53.682 54.840 -0.441 0.000 0.826 192 L CB 2.124 43.914 42.059 -0.448 0.000 1.291 192 L HN 0.554 nan 8.230 nan 0.000 0.406 193 D N 3.832 124.035 120.400 -0.328 0.000 2.476 193 D HA 0.444 5.084 4.640 0.001 0.000 0.251 193 D C -2.208 174.066 176.300 -0.044 0.000 1.291 193 D CA -0.884 53.030 54.000 -0.143 0.000 0.939 193 D CB 1.604 42.377 40.800 -0.045 0.000 1.221 193 D HN 0.261 nan 8.370 nan 0.000 0.567 194 P HA 0.247 nan 4.420 nan 0.000 0.277 194 P C -1.047 176.263 177.300 0.016 0.000 1.240 194 P CA -0.455 62.654 63.100 0.016 0.000 0.798 194 P CB 0.635 32.348 31.700 0.023 0.000 0.979 195 Y N 3.092 123.383 120.300 -0.015 0.000 2.365 195 Y HA 0.251 4.801 4.550 0.000 0.000 0.340 195 Y C -1.811 174.070 175.900 -0.033 0.000 1.016 195 Y CA -2.152 55.960 58.100 0.019 0.000 1.196 195 Y CB 0.597 39.171 38.460 0.190 0.000 1.167 195 Y HN 0.280 nan 8.280 nan 0.000 0.509 196 P HA 0.031 nan 4.420 nan 0.000 0.271 196 P C 0.065 177.398 177.300 0.055 0.000 1.220 196 P CA 0.024 63.134 63.100 0.016 0.000 0.768 196 P CB 1.267 32.938 31.700 -0.049 0.000 0.848 197 E N 2.704 122.894 120.200 -0.017 0.000 2.160 197 E HA -0.160 4.191 4.350 0.001 0.000 0.195 197 E C 1.885 178.450 176.600 -0.059 0.000 0.991 197 E CA 1.473 57.823 56.400 -0.083 0.000 0.810 197 E CB -0.491 29.157 29.700 -0.087 0.000 0.742 197 E HN 0.604 nan 8.360 nan 0.000 0.466 198 A N 1.017 123.823 122.820 -0.022 0.000 2.070 198 A HA -0.036 4.285 4.320 0.001 0.000 0.220 198 A C 2.182 179.777 177.584 0.017 0.000 1.159 198 A CA 1.539 53.571 52.037 -0.009 0.000 0.656 198 A CB -0.209 18.790 19.000 -0.002 0.000 0.800 198 A HN 0.211 nan 8.150 nan 0.000 0.453 199 A N -0.918 121.933 122.820 0.051 0.000 2.275 199 A HA 0.477 4.798 4.320 0.001 0.000 0.212 199 A C 0.554 178.223 177.584 0.141 0.000 1.201 199 A CA -0.063 52.052 52.037 0.130 0.000 0.843 199 A CB -0.234 18.873 19.000 0.178 0.000 0.873 199 A HN 0.403 nan 8.150 nan 0.000 0.492 200 I N 0.715 121.269 120.570 -0.026 0.000 2.362 200 I HA 0.261 4.431 4.170 0.001 0.000 0.289 200 I C -0.405 175.650 176.117 -0.104 0.000 0.994 200 I CA -0.565 60.625 61.300 -0.183 0.000 1.158 200 I CB 1.779 39.433 38.000 -0.577 0.000 1.315 200 I HN 0.052 nan 8.210 nan 0.000 0.451 201 K N 3.723 124.099 120.400 -0.040 0.000 2.106 201 K HA 0.643 4.964 4.320 0.001 0.000 0.246 201 K C -0.546 176.031 176.600 -0.039 0.000 0.987 201 K CA -0.618 55.652 56.287 -0.028 0.000 0.904 201 K CB 1.398 33.895 32.500 -0.004 0.000 1.071 201 K HN 0.428 nan 8.250 nan 0.000 0.453 202 T N 1.015 115.550 114.554 -0.033 0.000 2.840 202 T HA 0.448 4.799 4.350 0.001 0.000 0.287 202 T C -0.537 174.155 174.700 -0.014 0.000 0.991 202 T CA -0.777 61.305 62.100 -0.029 0.000 0.964 202 T CB 1.537 70.383 68.868 -0.038 0.000 0.954 202 T HN 0.673 nan 8.240 nan 0.000 0.438 203 A N 2.156 124.966 122.820 -0.017 0.000 2.346 203 A HA 0.698 5.018 4.320 0.001 0.000 0.252 203 A C 1.780 179.359 177.584 -0.008 0.000 1.089 203 A CA 0.080 52.108 52.037 -0.016 0.000 0.797 203 A CB -0.227 18.728 19.000 -0.075 0.000 1.047 203 A HN 1.051 nan 8.150 nan 0.000 0.494 204 A N 0.373 123.196 122.820 0.006 0.000 1.978 204 A HA -0.157 4.163 4.320 0.001 0.000 0.220 204 A C 1.399 178.983 177.584 0.001 0.000 1.170 204 A CA 2.146 54.188 52.037 0.009 0.000 0.636 204 A CB -0.667 18.343 19.000 0.017 0.000 0.810 204 A HN 0.925 nan 8.150 nan 0.000 0.448 205 D N -2.389 118.006 120.400 -0.008 0.000 2.336 205 D HA 0.289 4.930 4.640 0.001 0.000 0.229 205 D C 1.134 177.430 176.300 -0.007 0.000 1.061 205 D CA 0.974 54.972 54.000 -0.002 0.000 0.875 205 D CB -0.483 40.322 40.800 0.009 0.000 0.904 205 D HN 0.774 nan 8.370 nan 0.000 0.525 206 G N -0.621 108.172 108.800 -0.012 0.000 2.195 206 G HA2 -0.261 3.700 3.960 0.001 0.000 0.246 206 G HA3 -0.261 3.700 3.960 0.001 0.000 0.246 206 G C 0.432 175.326 174.900 -0.009 0.000 0.984 206 G CA 0.212 45.307 45.100 -0.009 0.000 0.633 206 G HN 0.456 nan 8.290 nan 0.000 0.525 207 T N 2.417 116.959 114.554 -0.019 0.000 2.888 207 T HA 0.400 4.751 4.350 0.001 0.000 0.301 207 T C 0.562 175.265 174.700 0.005 0.000 1.001 207 T CA 0.286 62.380 62.100 -0.011 0.000 1.147 207 T CB 1.021 69.860 68.868 -0.049 0.000 0.931 207 T HN 0.362 nan 8.240 nan 0.000 0.541 208 K N 3.329 123.760 120.400 0.051 0.000 2.339 208 K HA 0.416 4.737 4.320 0.001 0.000 0.286 208 K C -0.369 176.312 176.600 0.135 0.000 1.050 208 K CA -0.209 56.121 56.287 0.071 0.000 0.956 208 K CB 0.537 33.113 32.500 0.126 0.000 0.990 208 K HN 0.451 nan 8.250 nan 0.000 0.475 209 L N 1.168 122.451 121.223 0.101 0.000 2.341 209 L HA 0.277 4.617 4.340 0.001 0.000 0.267 209 L C 0.765 177.749 176.870 0.190 0.000 1.009 209 L CA -0.570 54.348 54.840 0.130 0.000 0.819 209 L CB 2.144 44.245 42.059 0.070 0.000 1.323 209 L HN 0.610 nan 8.230 nan 0.000 0.425 210 S N 0.733 116.578 115.700 0.242 0.000 2.483 210 S HA 0.231 4.702 4.470 0.001 0.000 0.221 210 S C -0.379 174.455 174.600 0.390 0.000 1.030 210 S CA 0.365 58.766 58.200 0.334 0.000 0.925 210 S CB 0.275 63.702 63.200 0.378 0.000 0.795 210 S HN 0.417 nan 8.310 nan 0.000 0.511 211 F N 1.763 121.795 119.950 0.137 0.000 2.588 211 F HA 0.408 4.936 4.527 0.001 0.000 0.314 211 F C -0.415 175.438 175.800 0.088 0.000 1.134 211 F CA -0.910 57.150 58.000 0.100 0.000 0.961 211 F CB 1.170 40.239 39.000 0.116 0.000 1.239 211 F HN -0.209 nan 8.300 nan 0.000 0.448 212 E N 3.930 123.878 120.200 -0.420 0.000 2.376 212 E HA 0.036 4.386 4.350 0.001 0.000 0.254 212 E C -0.453 176.098 176.600 -0.080 0.000 1.213 212 E CA -0.280 55.981 56.400 -0.233 0.000 0.945 212 E CB 0.510 30.009 29.700 -0.336 0.000 1.057 212 E HN 0.671 nan 8.360 nan 0.000 0.479 213 W N 2.726 124.018 121.300 -0.013 0.000 2.231 213 W HA 0.104 4.764 4.660 0.000 0.000 0.341 213 W C -0.125 176.450 176.519 0.093 0.000 1.298 213 W CA 0.032 57.418 57.345 0.068 0.000 1.266 213 W CB -0.276 29.249 29.460 0.109 0.000 1.172 213 W HN 0.481 nan 8.180 nan 0.000 0.568 214 H N -0.568 118.557 119.070 0.091 0.000 2.950 214 H HA 0.412 4.968 4.556 0.000 0.000 0.307 214 H C -1.675 173.690 175.328 0.061 0.000 1.403 214 H CA -0.936 55.071 56.048 -0.067 0.000 1.145 214 H CB 0.815 30.496 29.762 -0.135 0.000 1.844 214 H HN 0.562 nan 8.280 nan 0.000 0.515 215 E N 0.698 120.957 120.200 0.098 0.000 2.222 215 E HA 0.222 4.572 4.350 0.001 0.000 0.272 215 E C -0.887 175.874 176.600 0.267 0.000 0.982 215 E CA -0.958 55.525 56.400 0.138 0.000 0.842 215 E CB 1.457 31.263 29.700 0.176 0.000 1.144 215 E HN 0.374 nan 8.360 nan 0.000 0.397 216 D N 0.921 121.518 120.400 0.327 0.000 2.345 216 D HA 0.091 4.732 4.640 0.001 0.000 0.247 216 D C -0.588 175.834 176.300 0.202 0.000 1.108 216 D CA -0.184 54.014 54.000 0.331 0.000 0.894 216 D CB 1.248 42.267 40.800 0.366 0.000 1.203 216 D HN 0.002 nan 8.370 nan 0.000 0.430 217 V N 2.558 122.511 119.914 0.064 0.000 2.299 217 V HA 0.387 4.508 4.120 0.001 0.000 0.255 217 V C 0.202 176.356 176.094 0.100 0.000 1.100 217 V CA 0.005 62.308 62.300 0.004 0.000 0.938 217 V CB -0.676 30.999 31.823 -0.246 0.000 1.139 217 V HN 0.700 nan 8.190 nan 0.000 0.490 218 S N 3.389 119.287 115.700 0.330 0.000 2.627 218 S HA 0.453 4.923 4.470 0.001 0.000 0.268 218 S C -0.251 174.505 174.600 0.260 0.000 1.130 218 S CA -0.618 57.767 58.200 0.309 0.000 0.819 218 S CB 1.687 65.029 63.200 0.236 0.000 1.100 218 S HN 0.259 nan 8.310 nan 0.000 0.465 219 L N 1.152 122.453 121.223 0.130 0.000 2.034 219 L HA 0.544 4.884 4.340 0.001 0.000 0.203 219 L C 0.575 177.320 176.870 -0.209 0.000 1.074 219 L CA 1.758 56.575 54.840 -0.039 0.000 0.748 219 L CB -0.545 41.400 42.059 -0.189 0.000 0.905 219 L HN 0.851 nan 8.230 nan 0.000 0.439 220 I N -4.641 115.769 120.570 -0.266 0.000 3.042 220 I HA 0.523 4.693 4.170 0.001 0.000 0.310 220 I C -0.921 175.107 176.117 -0.149 0.000 1.117 220 I CA -0.604 60.532 61.300 -0.273 0.000 1.003 220 I CB 2.075 39.823 38.000 -0.420 0.000 1.228 220 I HN -0.222 nan 8.210 nan 0.000 0.443 221 T N 2.779 117.262 114.554 -0.118 0.000 2.841 221 T HA 0.598 4.948 4.350 0.001 0.000 0.283 221 T C -0.720 173.909 174.700 -0.119 0.000 1.000 221 T CA -0.480 61.570 62.100 -0.084 0.000 0.977 221 T CB 1.942 70.831 68.868 0.035 0.000 0.979 221 T HN 0.436 nan 8.240 nan 0.000 0.446 222 V N 4.501 124.363 119.914 -0.087 0.000 2.357 222 V HA 0.494 4.614 4.120 0.001 0.000 0.281 222 V C -0.881 175.306 176.094 0.155 0.000 1.015 222 V CA -0.733 61.570 62.300 0.004 0.000 0.827 222 V CB 1.136 32.949 31.823 -0.017 0.000 1.018 222 V HN 0.673 nan 8.190 nan 0.000 0.432 223 L N 5.660 127.015 121.223 0.219 0.000 2.356 223 L HA 0.642 4.982 4.340 0.001 0.000 0.277 223 L C -1.107 175.875 176.870 0.187 0.000 0.996 223 L CA -0.466 54.484 54.840 0.184 0.000 0.822 223 L CB 1.642 43.727 42.059 0.043 0.000 1.256 223 L HN 0.603 nan 8.230 nan 0.000 0.413 224 Y N 4.371 124.678 120.300 0.013 0.000 2.330 224 Y HA 0.647 5.198 4.550 0.002 0.000 0.336 224 Y C -0.723 175.155 175.900 -0.037 0.000 1.036 224 Y CA -0.110 57.876 58.100 -0.190 0.000 1.125 224 Y CB 1.085 39.367 38.460 -0.297 0.000 1.194 224 Y HN 0.690 nan 8.280 nan 0.000 0.469 225 Q N 3.268 122.514 119.800 -0.923 0.000 2.421 225 Q HA 0.411 4.752 4.340 0.001 0.000 0.280 225 Q C -0.649 174.822 176.000 -0.882 0.000 1.085 225 Q CA -1.214 54.196 55.803 -0.655 0.000 0.807 225 Q CB 2.346 30.935 28.738 -0.249 0.000 1.405 225 Q HN 0.762 nan 8.270 nan 0.000 0.419 226 S N 1.026 116.492 115.700 -0.389 0.000 2.572 226 S HA -0.081 4.390 4.470 0.001 0.000 0.262 226 S C 0.436 174.932 174.600 -0.173 0.000 1.375 226 S CA -0.181 57.911 58.200 -0.178 0.000 0.996 226 S CB 0.090 63.275 63.200 -0.025 0.000 0.892 226 S HN 0.655 nan 8.310 nan 0.000 0.562 227 N N 0.832 119.472 118.700 -0.100 0.000 3.243 227 N HA 0.199 4.939 4.740 0.001 0.000 0.310 227 N C -1.375 174.090 175.510 -0.075 0.000 1.313 227 N CA -0.213 52.783 53.050 -0.089 0.000 1.204 227 N CB -0.134 38.316 38.487 -0.062 0.000 1.483 227 N HN 0.179 nan 8.380 nan 0.000 0.553 228 V N 1.893 121.756 119.914 -0.085 0.000 2.482 228 V HA 0.147 4.268 4.120 0.001 0.000 0.295 228 V C 0.030 176.067 176.094 -0.096 0.000 1.026 228 V CA -0.924 61.324 62.300 -0.086 0.000 0.856 228 V CB 1.532 33.304 31.823 -0.085 0.000 1.001 228 V HN 0.393 nan 8.190 nan 0.000 0.424 229 Q N 4.654 124.402 119.800 -0.088 0.000 2.311 229 Q HA 0.143 4.483 4.340 0.001 0.000 0.272 229 Q C 0.340 176.280 176.000 -0.100 0.000 1.012 229 Q CA 0.657 56.412 55.803 -0.079 0.000 0.891 229 Q CB 0.783 29.483 28.738 -0.064 0.000 1.201 229 Q HN 1.002 nan 8.270 nan 0.000 0.391 230 N N 3.571 122.216 118.700 -0.092 0.000 2.011 230 N HA 0.012 4.753 4.740 0.001 0.000 0.254 230 N C -0.133 175.343 175.510 -0.057 0.000 1.205 230 N CA -0.121 52.867 53.050 -0.102 0.000 0.783 230 N CB 0.171 38.562 38.487 -0.160 0.000 1.472 230 N HN 0.331 nan 8.380 nan 0.000 0.524 231 L N 1.873 123.064 121.223 -0.052 0.000 2.371 231 L HA 0.356 4.696 4.340 0.001 0.000 0.272 231 L C -0.114 176.735 176.870 -0.036 0.000 1.124 231 L CA -0.116 54.708 54.840 -0.028 0.000 0.816 231 L CB 1.161 43.164 42.059 -0.094 0.000 1.129 231 L HN 0.096 nan 8.230 nan 0.000 0.448 232 Q N 1.849 121.674 119.800 0.042 0.000 2.372 232 Q HA 0.558 4.898 4.340 0.001 0.000 0.273 232 Q C -1.356 174.759 176.000 0.192 0.000 1.078 232 Q CA -0.649 55.212 55.803 0.098 0.000 0.806 232 Q CB 3.487 32.322 28.738 0.162 0.000 1.332 232 Q HN 0.404 nan 8.270 nan 0.000 0.435 233 V N 1.487 121.472 119.914 0.120 0.000 2.555 233 V HA 0.302 4.423 4.120 0.001 0.000 0.302 233 V C -0.825 175.267 176.094 -0.004 0.000 1.038 233 V CA -0.484 61.892 62.300 0.128 0.000 0.887 233 V CB 1.834 33.679 31.823 0.035 0.000 0.991 233 V HN 0.824 nan 8.190 nan 0.000 0.434 234 E N 3.955 124.019 120.200 -0.227 0.000 2.257 234 E HA 0.430 4.780 4.350 0.001 0.000 0.278 234 E C -0.085 176.360 176.600 -0.258 0.000 1.049 234 E CA -0.066 55.954 56.400 -0.634 0.000 0.876 234 E CB 0.856 30.049 29.700 -0.846 0.000 1.035 234 E HN 0.961 nan 8.360 nan 0.000 0.419 235 T N 0.351 114.773 114.554 -0.220 0.000 2.807 235 T HA 0.551 4.901 4.350 0.001 0.000 0.277 235 T C 1.019 175.649 174.700 -0.117 0.000 1.006 235 T CA -0.181 61.852 62.100 -0.113 0.000 1.006 235 T CB 1.351 70.185 68.868 -0.056 0.000 1.274 235 T HN 0.319 nan 8.240 nan 0.000 0.569 236 A N 0.034 122.811 122.820 -0.073 0.000 2.070 236 A HA 0.343 4.663 4.320 0.001 0.000 0.220 236 A C 2.210 179.761 177.584 -0.054 0.000 1.159 236 A CA 1.459 53.459 52.037 -0.061 0.000 0.656 236 A CB -1.300 17.676 19.000 -0.039 0.000 0.800 236 A HN 1.291 nan 8.150 nan 0.000 0.453 237 A N -1.306 121.486 122.820 -0.048 0.000 2.337 237 A HA 0.504 4.825 4.320 0.001 0.000 0.227 237 A C 1.243 178.806 177.584 -0.035 0.000 1.259 237 A CA 1.015 53.032 52.037 -0.033 0.000 0.870 237 A CB -1.096 17.893 19.000 -0.018 0.000 0.927 237 A HN 2.035 nan 8.150 nan 0.000 0.497 238 G N -1.515 107.242 108.800 -0.073 0.000 2.610 238 G HA2 -0.115 3.845 3.960 0.001 0.000 0.304 238 G HA3 -0.115 3.845 3.960 0.001 0.000 0.304 238 G C -0.554 174.279 174.900 -0.111 0.000 1.309 238 G CA -0.671 44.385 45.100 -0.074 0.000 0.906 238 G HN 0.319 nan 8.290 nan 0.000 0.521 239 Y N 1.649 121.944 120.300 -0.009 0.000 2.442 239 Y HA 0.453 5.003 4.550 0.000 0.000 0.330 239 Y C 1.408 177.307 175.900 -0.003 0.000 1.129 239 Y CA 0.752 58.853 58.100 0.001 0.000 1.365 239 Y CB 0.788 39.253 38.460 0.008 0.000 1.233 239 Y HN 0.528 nan 8.280 nan 0.000 0.529 240 Q N 2.067 121.939 119.800 0.120 0.000 2.394 240 Q HA 0.275 4.615 4.340 0.001 0.000 0.273 240 Q C -1.444 174.581 176.000 0.042 0.000 1.089 240 Q CA -1.277 54.562 55.803 0.060 0.000 0.812 240 Q CB 2.037 30.786 28.738 0.018 0.000 1.353 240 Q HN 0.536 nan 8.270 nan 0.000 0.438 241 D N 1.824 122.235 120.400 0.019 0.000 2.348 241 D HA 0.228 4.869 4.640 0.001 0.000 0.253 241 D C -0.446 175.830 176.300 -0.039 0.000 1.161 241 D CA 0.162 54.158 54.000 -0.008 0.000 0.876 241 D CB 0.809 41.605 40.800 -0.006 0.000 1.160 241 D HN 0.337 nan 8.370 nan 0.000 0.459 242 I N 3.258 123.776 120.570 -0.087 0.000 2.325 242 I HA 0.007 4.177 4.170 0.001 0.000 0.291 242 I C 0.874 176.974 176.117 -0.028 0.000 1.019 242 I CA -0.643 60.590 61.300 -0.112 0.000 1.302 242 I CB 0.733 38.558 38.000 -0.291 0.000 1.401 242 I HN 0.022 nan 8.210 nan 0.000 0.485 243 E N 4.840 125.060 120.200 0.034 0.000 2.398 243 E HA 0.266 4.616 4.350 0.001 0.000 0.263 243 E C 0.017 176.669 176.600 0.088 0.000 1.046 243 E CA -0.198 56.226 56.400 0.040 0.000 0.908 243 E CB 0.995 30.714 29.700 0.031 0.000 0.963 243 E HN 0.632 nan 8.360 nan 0.000 0.431 244 A N 2.314 125.137 122.820 0.006 0.000 2.351 244 A HA 0.274 4.595 4.320 0.001 0.000 0.257 244 A C -0.095 177.397 177.584 -0.152 0.000 1.087 244 A CA -0.143 51.881 52.037 -0.022 0.000 0.798 244 A CB 0.402 19.361 19.000 -0.069 0.000 1.033 244 A HN 0.483 nan 8.150 nan 0.000 0.488 245 D N 0.780 121.020 120.400 -0.268 0.000 2.318 245 D HA 0.129 4.770 4.640 0.001 0.000 0.233 245 D C -0.673 175.453 176.300 -0.290 0.000 1.348 245 D CA -0.338 53.396 54.000 -0.443 0.000 0.983 245 D CB 0.820 41.001 40.800 -1.032 0.000 1.416 245 D HN 0.506 nan 8.370 nan 0.000 0.558 246 D N 1.411 121.704 120.400 -0.179 0.000 2.324 246 D HA -0.071 4.570 4.640 0.001 0.000 0.235 246 D C 1.226 177.579 176.300 0.088 0.000 1.095 246 D CA 0.330 54.262 54.000 -0.114 0.000 0.871 246 D CB -0.069 40.691 40.800 -0.067 0.000 0.906 246 D HN 0.306 nan 8.370 nan 0.000 0.522 247 T N -4.454 110.116 114.554 0.027 0.000 2.990 247 T HA 0.347 4.698 4.350 0.001 0.000 0.250 247 T C 1.017 175.865 174.700 0.246 0.000 1.041 247 T CA 0.075 62.247 62.100 0.120 0.000 1.010 247 T CB 0.400 69.299 68.868 0.051 0.000 1.003 247 T HN 0.120 nan 8.240 nan 0.000 0.499 248 G N -0.472 108.413 108.800 0.141 0.000 2.597 248 G HA2 0.603 4.563 3.960 0.001 0.000 0.317 248 G HA3 0.603 4.563 3.960 0.001 0.000 0.317 248 G C -1.793 173.223 174.900 0.195 0.000 1.230 248 G CA -1.039 44.246 45.100 0.308 0.000 0.996 248 G HN 0.282 nan 8.290 nan 0.000 0.490 249 Y N -0.512 119.956 120.300 0.280 0.000 2.328 249 Y HA 0.412 4.962 4.550 -0.001 0.000 0.337 249 Y C 0.212 176.162 175.900 0.084 0.000 1.008 249 Y CA -0.521 57.664 58.100 0.141 0.000 1.129 249 Y CB 2.031 40.478 38.460 -0.022 0.000 1.185 249 Y HN 0.374 nan 8.280 nan 0.000 0.476 250 L N 5.711 126.956 121.223 0.037 0.000 2.313 250 L HA 0.394 4.734 4.340 0.001 0.000 0.282 250 L C -1.064 175.658 176.870 -0.246 0.000 1.092 250 L CA -0.040 54.581 54.840 -0.364 0.000 0.831 250 L CB -0.096 41.733 42.059 -0.384 0.000 1.159 250 L HN 0.368 nan 8.230 nan 0.000 0.442 251 I N 5.763 126.038 120.570 -0.491 0.000 2.474 251 I HA 0.504 4.674 4.170 0.001 0.000 0.294 251 I C -0.406 175.377 176.117 -0.557 0.000 1.005 251 I CA -0.526 60.432 61.300 -0.569 0.000 1.113 251 I CB 1.461 38.836 38.000 -1.042 0.000 1.289 251 I HN 0.785 nan 8.210 nan 0.000 0.436 252 N N 3.965 122.395 118.700 -0.450 0.000 2.708 252 N HA 0.355 5.095 4.740 0.001 0.000 0.257 252 N C -1.376 173.934 175.510 -0.334 0.000 1.373 252 N CA -0.418 52.291 53.050 -0.568 0.000 0.843 252 N CB 1.755 39.532 38.487 -1.183 0.000 1.503 252 N HN 0.424 nan 8.380 nan 0.000 0.504 253 C N 0.092 119.219 119.300 -0.290 0.000 2.539 253 C HA 0.761 5.222 4.460 0.001 0.000 0.392 253 C C 1.421 176.347 174.990 -0.107 0.000 1.269 253 C CA 0.052 58.942 59.018 -0.213 0.000 2.250 253 C CB 0.369 28.020 27.740 -0.147 0.000 2.584 253 C HN 0.773 nan 8.230 nan 0.000 0.589 254 G N 0.597 109.375 108.800 -0.037 0.000 2.705 254 G HA2 0.449 4.409 3.960 0.001 0.000 0.299 254 G HA3 0.449 4.409 3.960 0.001 0.000 0.299 254 G C 0.804 175.767 174.900 0.104 0.000 1.315 254 G CA 0.273 45.427 45.100 0.090 0.000 1.045 254 G HN 0.844 nan 8.290 nan 0.000 0.517 255 S N -1.558 114.262 115.700 0.200 0.000 2.481 255 S HA -0.139 4.331 4.470 0.001 0.000 0.231 255 S C 1.824 176.462 174.600 0.062 0.000 0.996 255 S CA 0.881 59.188 58.200 0.177 0.000 0.942 255 S CB -0.413 62.938 63.200 0.252 0.000 0.768 255 S HN 0.557 nan 8.310 nan 0.000 0.520 256 Y N 1.609 121.753 120.300 -0.259 0.000 2.242 256 Y HA 0.031 4.582 4.550 0.001 0.000 0.291 256 Y C 2.386 178.188 175.900 -0.163 0.000 1.137 256 Y CA 1.564 59.346 58.100 -0.529 0.000 1.181 256 Y CB -0.366 37.621 38.460 -0.788 0.000 0.989 256 Y HN 0.332 nan 8.280 nan 0.000 0.527 257 M N 0.089 119.665 119.600 -0.039 0.000 2.159 257 M HA -0.083 4.397 4.480 0.001 0.000 0.263 257 M C 2.209 178.466 176.300 -0.073 0.000 1.063 257 M CA 1.994 57.247 55.300 -0.079 0.000 1.110 257 M CB -0.671 31.855 32.600 -0.123 0.000 1.374 257 M HN 0.230 nan 8.290 nan 0.000 0.411 258 A N -1.319 121.480 122.820 -0.034 0.000 1.902 258 A HA -0.231 4.089 4.320 0.001 0.000 0.217 258 A C 2.076 179.618 177.584 -0.069 0.000 1.181 258 A CA 2.193 54.219 52.037 -0.019 0.000 0.623 258 A CB -1.255 17.762 19.000 0.029 0.000 0.818 258 A HN 0.748 nan 8.150 nan 0.000 0.443 259 H N 0.030 118.979 119.070 -0.202 0.000 2.293 259 H HA -0.021 4.535 4.556 0.000 0.000 0.300 259 H C 1.739 176.885 175.328 -0.303 0.000 1.082 259 H CA 2.047 57.942 56.048 -0.254 0.000 1.308 259 H CB -0.323 29.227 29.762 -0.353 0.000 1.375 259 H HN 0.343 nan 8.280 nan 0.000 0.495 260 L N -0.195 120.781 121.223 -0.412 0.000 2.131 260 L HA -0.125 4.216 4.340 0.001 0.000 0.210 260 L C 2.078 178.580 176.870 -0.613 0.000 1.092 260 L CA 1.775 56.378 54.840 -0.395 0.000 0.759 260 L CB -0.507 41.497 42.059 -0.091 0.000 0.903 260 L HN 0.543 nan 8.230 nan 0.000 0.435 261 T N -4.834 109.404 114.554 -0.526 0.000 3.105 261 T HA 0.089 4.440 4.350 0.001 0.000 0.253 261 T C 0.852 175.312 174.700 -0.401 0.000 1.047 261 T CA -0.036 61.667 62.100 -0.661 0.000 0.944 261 T CB -0.205 68.433 68.868 -0.384 0.000 1.016 261 T HN 0.282 nan 8.240 nan 0.000 0.544 262 N N 2.206 120.704 118.700 -0.336 0.000 2.727 262 N HA -0.253 4.487 4.740 0.001 0.000 0.249 262 N C 0.177 175.632 175.510 -0.092 0.000 1.048 262 N CA 1.002 53.929 53.050 -0.204 0.000 0.714 262 N CB -2.049 36.322 38.487 -0.192 0.000 0.959 262 N HN 0.605 nan 8.380 nan 0.000 0.544 263 N N -2.669 115.993 118.700 -0.063 0.000 2.828 263 N HA -0.288 4.453 4.740 0.001 0.000 0.248 263 N C 0.530 176.077 175.510 0.062 0.000 1.044 263 N CA 1.251 54.304 53.050 0.005 0.000 0.851 263 N CB -1.640 36.852 38.487 0.009 0.000 1.136 263 N HN 0.620 nan 8.380 nan 0.000 0.572 264 Y N 0.249 120.495 120.300 -0.090 0.000 2.145 264 Y HA -0.039 4.511 4.550 0.001 0.000 0.286 264 Y C 0.140 176.136 175.900 0.160 0.000 1.145 264 Y CA 1.700 59.772 58.100 -0.048 0.000 1.148 264 Y CB -0.001 38.340 38.460 -0.199 0.000 0.981 264 Y HN 0.164 nan 8.280 nan 0.000 0.507 265 Y N 2.806 123.059 120.300 -0.078 0.000 2.595 265 Y HA 0.336 4.887 4.550 0.001 0.000 0.336 265 Y C 0.165 176.021 175.900 -0.073 0.000 0.996 265 Y CA -1.845 56.182 58.100 -0.122 0.000 1.260 265 Y CB -0.092 38.347 38.460 -0.035 0.000 1.108 265 Y HN -0.027 nan 8.280 nan 0.000 0.509 266 K N 1.550 121.993 120.400 0.072 0.000 2.276 266 K HA 0.487 4.808 4.320 0.001 0.000 0.259 266 K C 0.135 176.745 176.600 0.016 0.000 1.001 266 K CA -0.364 55.945 56.287 0.035 0.000 0.927 266 K CB 0.730 33.241 32.500 0.017 0.000 0.969 266 K HN 0.647 nan 8.250 nan 0.000 0.490 267 A N 4.197 127.036 122.820 0.032 0.000 2.343 267 A HA 0.248 4.568 4.320 0.001 0.000 0.305 267 A C -2.126 175.493 177.584 0.058 0.000 1.308 267 A CA -1.530 50.528 52.037 0.036 0.000 0.949 267 A CB -0.333 18.720 19.000 0.088 0.000 1.148 267 A HN 0.389 nan 8.150 nan 0.000 0.545 268 P HA 0.159 nan 4.420 nan 0.000 0.271 268 P C -0.362 177.105 177.300 0.279 0.000 1.216 268 P CA 0.182 63.346 63.100 0.106 0.000 0.776 268 P CB 0.705 32.439 31.700 0.057 0.000 0.881 269 I N 4.948 125.652 120.570 0.222 0.000 2.416 269 I HA 0.167 4.337 4.170 0.001 0.000 0.288 269 I C 1.134 177.452 176.117 0.334 0.000 1.051 269 I CA 0.069 61.507 61.300 0.231 0.000 1.375 269 I CB 0.112 38.204 38.000 0.154 0.000 1.407 269 I HN 0.536 nan 8.210 nan 0.000 0.516 270 H N 6.302 125.472 119.070 0.167 0.000 2.990 270 H HA 0.752 5.308 4.556 0.001 0.000 0.343 270 H C -1.373 174.105 175.328 0.250 0.000 1.270 270 H CA -1.294 54.895 56.048 0.234 0.000 1.118 270 H CB 1.650 31.554 29.762 0.237 0.000 1.861 270 H HN 0.664 nan 8.280 nan 0.000 0.544 271 R N 0.131 120.832 120.500 0.335 0.000 2.764 271 R HA 0.646 4.986 4.340 0.001 0.000 0.270 271 R C -1.922 174.542 176.300 0.274 0.000 1.014 271 R CA -1.080 55.205 56.100 0.309 0.000 0.904 271 R CB 1.722 32.126 30.300 0.174 0.000 1.236 271 R HN 0.257 nan 8.270 nan 0.000 0.466 272 V N 2.152 122.230 119.914 0.274 0.000 2.357 272 V HA 0.310 4.430 4.120 0.001 0.000 0.284 272 V C 0.003 176.156 176.094 0.097 0.000 1.018 272 V CA -0.871 61.532 62.300 0.172 0.000 0.841 272 V CB 1.348 33.291 31.823 0.199 0.000 0.991 272 V HN 0.610 nan 8.190 nan 0.000 0.437 273 K N 3.169 123.586 120.400 0.028 0.000 2.355 273 K HA 0.073 4.394 4.320 0.001 0.000 0.270 273 K C -0.274 176.337 176.600 0.020 0.000 1.003 273 K CA -0.320 55.981 56.287 0.025 0.000 0.957 273 K CB 0.962 33.450 32.500 -0.020 0.000 0.939 273 K HN 0.700 nan 8.250 nan 0.000 0.482 274 W N 3.851 125.092 121.300 -0.097 0.000 2.303 274 W HA 0.226 4.887 4.660 0.002 0.000 0.318 274 W C -1.141 175.275 176.519 -0.172 0.000 1.362 274 W CA -0.199 57.057 57.345 -0.149 0.000 1.234 274 W CB 0.427 29.783 29.460 -0.174 0.000 1.248 274 W HN 0.115 nan 8.180 nan 0.000 0.546 275 V N 7.135 126.477 119.914 -0.954 0.000 2.686 275 V HA 0.124 4.244 4.120 0.001 0.000 0.306 275 V C -0.320 175.167 176.094 -1.011 0.000 1.065 275 V CA -1.218 60.493 62.300 -0.981 0.000 0.894 275 V CB 1.713 33.258 31.823 -0.463 0.000 1.004 275 V HN 0.515 nan 8.190 nan 0.000 0.424 276 N N 3.448 121.542 118.700 -1.009 0.000 2.807 276 N HA 0.587 5.328 4.740 0.001 0.000 0.259 276 N C -0.456 175.081 175.510 0.045 0.000 1.149 276 N CA 0.228 53.056 53.050 -0.371 0.000 1.042 276 N CB 0.639 39.005 38.487 -0.201 0.000 1.367 276 N HN 0.987 nan 8.380 nan 0.000 0.516 277 A N 1.747 124.620 122.820 0.089 0.000 2.517 277 A HA 0.381 4.701 4.320 0.001 0.000 0.297 277 A C -0.794 176.893 177.584 0.172 0.000 1.050 277 A CA -0.787 51.326 52.037 0.126 0.000 0.694 277 A CB 1.004 19.994 19.000 -0.018 0.000 1.277 277 A HN 0.412 nan 8.150 nan 0.000 0.400 278 E N 1.670 121.975 120.200 0.175 0.000 2.220 278 E HA 0.440 4.790 4.350 0.001 0.000 0.272 278 E C 0.276 176.943 176.600 0.112 0.000 1.099 278 E CA 0.355 56.847 56.400 0.155 0.000 0.907 278 E CB 0.061 29.834 29.700 0.123 0.000 1.022 278 E HN 0.624 nan 8.360 nan 0.000 0.428 279 R N 2.369 122.954 120.500 0.142 0.000 2.766 279 R HA 0.487 4.828 4.340 0.001 0.000 0.270 279 R C -0.921 175.492 176.300 0.189 0.000 1.035 279 R CA -1.061 55.117 56.100 0.130 0.000 0.911 279 R CB 1.035 31.377 30.300 0.070 0.000 1.243 279 R HN 0.373 nan 8.270 nan 0.000 0.460 280 Q N 0.397 120.309 119.800 0.188 0.000 2.365 280 Q HA 0.463 4.804 4.340 0.001 0.000 0.269 280 Q C -1.354 174.774 176.000 0.214 0.000 1.061 280 Q CA -0.971 54.983 55.803 0.251 0.000 0.816 280 Q CB 2.617 31.543 28.738 0.315 0.000 1.325 280 Q HN 0.558 nan 8.270 nan 0.000 0.446 281 S N 2.746 118.600 115.700 0.256 0.000 2.756 281 S HA 0.517 4.987 4.470 0.001 0.000 0.303 281 S C -1.196 173.524 174.600 0.199 0.000 1.135 281 S CA -0.545 57.776 58.200 0.201 0.000 1.066 281 S CB 0.292 63.650 63.200 0.263 0.000 1.008 281 S HN 0.546 nan 8.310 nan 0.000 0.482 282 L N 6.731 128.077 121.223 0.205 0.000 2.495 282 L HA 0.440 4.780 4.340 0.001 0.000 0.248 282 L C -2.372 174.593 176.870 0.158 0.000 1.229 282 L CA -1.718 53.251 54.840 0.216 0.000 0.942 282 L CB 1.204 43.433 42.059 0.284 0.000 1.242 282 L HN 0.416 nan 8.230 nan 0.000 0.484 283 P HA 0.123 nan 4.420 nan 0.000 0.278 283 P C -1.062 176.095 177.300 -0.238 0.000 1.238 283 P CA -0.193 62.766 63.100 -0.236 0.000 0.794 283 P CB 1.358 32.681 31.700 -0.629 0.000 0.955 284 F N 3.443 123.144 119.950 -0.414 0.000 2.427 284 F HA 0.464 4.993 4.527 0.003 0.000 0.348 284 F C -1.154 174.369 175.800 -0.462 0.000 1.125 284 F CA -1.396 56.373 58.000 -0.385 0.000 0.989 284 F CB 0.508 39.342 39.000 -0.277 0.000 1.165 284 F HN 0.052 nan 8.300 nan 0.000 0.442 285 F N 6.041 125.733 119.950 -0.430 0.000 2.404 285 F HA 0.363 4.891 4.527 0.002 0.000 0.358 285 F C -0.005 175.400 175.800 -0.658 0.000 1.120 285 F CA -0.874 56.897 58.000 -0.382 0.000 1.144 285 F CB 0.882 39.766 39.000 -0.194 0.000 1.133 285 F HN 0.063 nan 8.300 nan 0.000 0.495 286 V N 5.235 124.905 119.914 -0.407 0.000 2.370 286 V HA 0.163 4.283 4.120 0.001 0.000 0.257 286 V C -0.085 175.806 176.094 -0.339 0.000 1.064 286 V CA -0.351 61.632 62.300 -0.527 0.000 0.975 286 V CB -0.385 31.080 31.823 -0.597 0.000 1.067 286 V HN 0.610 nan 8.190 nan 0.000 0.485 287 N N 4.521 123.060 118.700 -0.268 0.000 2.370 287 N HA 0.630 5.370 4.740 0.001 0.000 0.303 287 N C -0.213 175.027 175.510 -0.450 0.000 1.103 287 N CA -0.621 52.188 53.050 -0.402 0.000 0.848 287 N CB 2.473 40.941 38.487 -0.031 0.000 1.235 287 N HN 0.358 nan 8.380 nan 0.000 0.496 288 L N -0.126 120.442 121.223 -1.092 0.000 2.855 288 L HA 0.533 4.873 4.340 0.001 0.000 0.204 288 L C 1.584 178.387 176.870 -0.112 0.000 1.206 288 L CA -0.864 53.716 54.840 -0.433 0.000 0.942 288 L CB -0.044 41.716 42.059 -0.499 0.000 1.832 288 L HN 0.451 nan 8.230 nan 0.000 0.522 289 G N -2.026 106.832 108.800 0.097 0.000 2.537 289 G HA2 0.091 4.052 3.960 0.001 0.000 0.273 289 G HA3 0.091 4.052 3.960 0.001 0.000 0.273 289 G C 0.007 175.084 174.900 0.294 0.000 1.189 289 G CA -0.167 45.084 45.100 0.251 0.000 0.881 289 G HN 0.557 nan 8.290 nan 0.000 0.535 290 Y N -0.294 120.165 120.300 0.265 0.000 2.207 290 Y HA -0.125 4.426 4.550 0.000 0.000 0.287 290 Y C 1.924 177.947 175.900 0.205 0.000 1.156 290 Y CA 2.264 60.519 58.100 0.259 0.000 1.182 290 Y CB 0.433 39.105 38.460 0.354 0.000 0.979 290 Y HN 0.407 nan 8.280 nan 0.000 0.521 291 D N -0.792 119.778 120.400 0.284 0.000 2.349 291 D HA 0.081 4.721 4.640 0.001 0.000 0.214 291 D C 0.092 176.477 176.300 0.142 0.000 1.063 291 D CA 0.233 54.338 54.000 0.176 0.000 0.847 291 D CB 0.031 40.958 40.800 0.212 0.000 0.933 291 D HN 0.035 nan 8.370 nan 0.000 0.513 292 S N 0.261 116.053 115.700 0.153 0.000 2.525 292 S HA 0.214 4.685 4.470 0.001 0.000 0.285 292 S C 0.183 174.811 174.600 0.047 0.000 1.283 292 S CA -0.208 58.056 58.200 0.107 0.000 1.072 292 S CB 1.305 64.548 63.200 0.072 0.000 0.867 292 S HN -0.090 nan 8.310 nan 0.000 0.492 293 V N 5.425 125.336 119.914 -0.005 0.000 2.525 293 V HA 0.442 4.562 4.120 0.001 0.000 0.299 293 V C -0.303 175.752 176.094 -0.065 0.000 1.034 293 V CA -0.552 61.775 62.300 0.046 0.000 0.863 293 V CB 1.480 33.348 31.823 0.075 0.000 0.999 293 V HN 0.763 nan 8.190 nan 0.000 0.423 294 I N 3.117 123.691 120.570 0.007 0.000 2.377 294 I HA 0.357 4.527 4.170 0.001 0.000 0.293 294 I C -0.151 176.014 176.117 0.081 0.000 0.987 294 I CA -0.517 60.762 61.300 -0.035 0.000 1.185 294 I CB 1.759 39.745 38.000 -0.023 0.000 1.341 294 I HN 0.542 nan 8.210 nan 0.000 0.455 295 D N 8.678 129.138 120.400 0.099 0.000 2.401 295 D HA 0.146 4.786 4.640 0.001 0.000 0.254 295 D C -2.291 174.126 176.300 0.194 0.000 1.192 295 D CA -1.246 52.827 54.000 0.121 0.000 0.885 295 D CB 0.916 41.782 40.800 0.110 0.000 1.147 295 D HN 0.113 nan 8.370 nan 0.000 0.478 296 P HA 0.174 nan 4.420 nan 0.000 0.269 296 P C -0.715 176.648 177.300 0.106 0.000 1.209 296 P CA -0.005 63.071 63.100 -0.041 0.000 0.776 296 P CB 0.305 31.823 31.700 -0.303 0.000 0.876 297 F N -0.969 118.924 119.950 -0.096 0.000 2.726 297 F HA 0.769 5.296 4.527 0.000 0.000 0.324 297 F C -1.240 174.482 175.800 -0.129 0.000 1.140 297 F CA -1.183 56.758 58.000 -0.098 0.000 0.964 297 F CB 1.199 40.144 39.000 -0.092 0.000 1.399 297 F HN 0.052 nan 8.300 nan 0.000 0.491 298 D N 0.669 121.050 120.400 -0.032 0.000 2.386 298 D HA 0.396 5.037 4.640 0.001 0.000 0.247 298 D C -2.451 173.768 176.300 -0.135 0.000 1.336 298 D CA -2.110 51.784 54.000 -0.176 0.000 0.976 298 D CB 2.077 42.798 40.800 -0.132 0.000 1.257 298 D HN 0.196 nan 8.370 nan 0.000 0.570 299 P HA 0.097 nan 4.420 nan 0.000 0.239 299 P C 0.782 177.801 177.300 -0.467 0.000 1.184 299 P CA 0.435 63.306 63.100 -0.382 0.000 0.760 299 P CB 0.267 31.575 31.700 -0.654 0.000 0.884 300 R N -0.922 119.354 120.500 -0.373 0.000 2.312 300 R HA 0.131 4.472 4.340 0.001 0.000 0.205 300 R C 0.358 176.587 176.300 -0.119 0.000 0.904 300 R CA 0.164 56.136 56.100 -0.214 0.000 1.052 300 R CB 0.282 30.510 30.300 -0.119 0.000 1.014 300 R HN 0.169 nan 8.270 nan 0.000 0.503 301 E N 0.641 120.774 120.200 -0.110 0.000 2.175 301 E HA 0.147 4.497 4.350 0.001 0.000 0.278 301 E C -1.905 174.658 176.600 -0.062 0.000 0.969 301 E CA -2.280 54.079 56.400 -0.069 0.000 0.796 301 E CB 1.563 31.229 29.700 -0.056 0.000 1.104 301 E HN -0.168 nan 8.360 nan 0.000 0.395 302 P HA -0.195 nan 4.420 nan 0.000 0.216 302 P C 0.762 178.037 177.300 -0.042 0.000 1.154 302 P CA 1.439 64.513 63.100 -0.044 0.000 0.865 302 P CB 0.264 31.944 31.700 -0.033 0.000 0.789 303 N N -1.663 117.016 118.700 -0.035 0.000 2.398 303 N HA 0.070 4.811 4.740 0.001 0.000 0.188 303 N C 1.246 176.740 175.510 -0.027 0.000 1.122 303 N CA 0.865 53.897 53.050 -0.030 0.000 0.866 303 N CB -1.063 37.410 38.487 -0.022 0.000 0.970 303 N HN 0.204 nan 8.380 nan 0.000 0.462 304 G N -1.100 107.683 108.800 -0.029 0.000 2.189 304 G HA2 -0.340 3.621 3.960 0.001 0.000 0.267 304 G HA3 -0.340 3.621 3.960 0.001 0.000 0.267 304 G C -0.107 174.812 174.900 0.031 0.000 0.975 304 G CA 0.695 45.794 45.100 -0.002 0.000 0.644 304 G HN 0.493 nan 8.290 nan 0.000 0.537 305 K N -0.217 120.185 120.400 0.003 0.000 2.118 305 K HA 0.742 5.062 4.320 0.001 0.000 0.264 305 K C 0.460 177.050 176.600 -0.015 0.000 1.000 305 K CA 0.156 56.447 56.287 0.006 0.000 0.929 305 K CB 1.819 34.318 32.500 -0.003 0.000 1.021 305 K HN 0.958 nan 8.250 nan 0.000 0.463 306 S N 0.215 115.902 115.700 -0.022 0.000 2.542 306 S HA 0.316 4.786 4.470 0.001 0.000 0.293 306 S C -0.642 173.929 174.600 -0.047 0.000 1.089 306 S CA -0.762 57.402 58.200 -0.059 0.000 0.961 306 S CB 1.303 64.436 63.200 -0.111 0.000 1.062 306 S HN 0.596 nan 8.310 nan 0.000 0.483 307 D N 2.541 122.912 120.400 -0.048 0.000 2.434 307 D HA 0.210 4.850 4.640 0.001 0.000 0.232 307 D C 0.109 176.392 176.300 -0.029 0.000 1.166 307 D CA 0.154 54.136 54.000 -0.029 0.000 0.830 307 D CB 0.101 40.890 40.800 -0.019 0.000 0.960 307 D HN 0.364 nan 8.370 nan 0.000 0.497 308 R N 0.728 121.190 120.500 -0.063 0.000 2.540 308 R HA 0.286 4.626 4.340 0.001 0.000 0.287 308 R C 0.336 176.628 176.300 -0.013 0.000 0.980 308 R CA -0.646 55.420 56.100 -0.057 0.000 0.966 308 R CB 1.695 31.846 30.300 -0.249 0.000 1.106 308 R HN -0.083 nan 8.270 nan 0.000 0.480 309 E N 2.463 122.712 120.200 0.082 0.000 2.277 309 E HA 0.249 4.600 4.350 0.001 0.000 0.274 309 E C -2.245 174.455 176.600 0.166 0.000 1.022 309 E CA -2.214 54.241 56.400 0.092 0.000 0.853 309 E CB 0.933 30.680 29.700 0.079 0.000 1.086 309 E HN 0.279 nan 8.360 nan 0.000 0.397 310 P HA 0.036 nan 4.420 nan 0.000 0.266 310 P C -0.677 176.708 177.300 0.141 0.000 1.195 310 P CA -0.122 63.060 63.100 0.137 0.000 0.768 310 P CB 0.341 32.095 31.700 0.090 0.000 0.838 311 L N 2.720 124.039 121.223 0.160 0.000 2.406 311 L HA 0.442 4.783 4.340 0.001 0.000 0.272 311 L C -0.158 176.817 176.870 0.176 0.000 0.980 311 L CA -0.490 54.410 54.840 0.100 0.000 0.831 311 L CB 1.568 43.598 42.059 -0.049 0.000 1.253 311 L HN 0.400 nan 8.230 nan 0.000 0.406 312 S N 3.270 119.020 115.700 0.083 0.000 2.576 312 S HA 0.086 4.556 4.470 0.001 0.000 0.276 312 S C 1.003 175.596 174.600 -0.011 0.000 1.339 312 S CA 0.008 58.236 58.200 0.046 0.000 1.039 312 S CB 0.343 63.520 63.200 -0.039 0.000 0.902 312 S HN 0.675 nan 8.310 nan 0.000 0.516 313 Y N 3.289 123.498 120.300 -0.152 0.000 2.224 313 Y HA 0.051 4.602 4.550 0.001 0.000 0.289 313 Y C 2.350 178.141 175.900 -0.183 0.000 1.146 313 Y CA 2.033 59.957 58.100 -0.293 0.000 1.182 313 Y CB -0.896 37.334 38.460 -0.382 0.000 0.983 313 Y HN 0.902 nan 8.280 nan 0.000 0.524 314 G N -0.505 108.142 108.800 -0.255 0.000 2.418 314 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 314 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 314 G C 1.328 175.992 174.900 -0.395 0.000 1.158 314 G CA 1.217 45.968 45.100 -0.582 0.000 0.771 314 G HN 0.326 nan 8.290 nan 0.000 0.545 315 D N -0.569 119.635 120.400 -0.326 0.000 2.097 315 D HA -0.123 4.517 4.640 0.001 0.000 0.195 315 D C 1.954 178.172 176.300 -0.138 0.000 0.989 315 D CA 0.858 54.759 54.000 -0.164 0.000 0.827 315 D CB -0.479 40.261 40.800 -0.099 0.000 0.966 315 D HN 0.357 nan 8.370 nan 0.000 0.456 316 Y N 1.177 121.308 120.300 -0.282 0.000 2.114 316 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 316 Y C 2.134 177.838 175.900 -0.327 0.000 1.165 316 Y CA 1.376 59.286 58.100 -0.317 0.000 1.148 316 Y CB -0.506 37.686 38.460 -0.446 0.000 0.972 316 Y HN -0.017 nan 8.280 nan 0.000 0.504 317 L N 0.650 121.589 121.223 -0.473 0.000 2.044 317 L HA -0.153 4.187 4.340 0.001 0.000 0.205 317 L C 2.596 179.297 176.870 -0.281 0.000 1.075 317 L CA 2.245 56.833 54.840 -0.421 0.000 0.747 317 L CB -1.192 40.802 42.059 -0.108 0.000 0.903 317 L HN 0.459 nan 8.230 nan 0.000 0.435 318 Q N -0.725 118.981 119.800 -0.155 0.000 2.061 318 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 318 Q C 1.868 177.789 176.000 -0.133 0.000 0.984 318 Q CA 2.061 57.815 55.803 -0.083 0.000 0.846 318 Q CB -0.037 28.705 28.738 0.006 0.000 0.902 318 Q HN 0.571 nan 8.270 nan 0.000 0.421 319 N N -0.225 118.372 118.700 -0.172 0.000 2.142 319 N HA -0.099 4.642 4.740 0.001 0.000 0.186 319 N C 1.631 177.008 175.510 -0.222 0.000 1.023 319 N CA 1.388 54.338 53.050 -0.167 0.000 0.852 319 N CB -0.770 37.627 38.487 -0.150 0.000 0.998 319 N HN 0.391 nan 8.380 nan 0.000 0.424 320 G N 1.100 109.680 108.800 -0.367 0.000 2.408 320 G HA2 -0.126 3.834 3.960 0.001 0.000 0.217 320 G HA3 -0.126 3.834 3.960 0.001 0.000 0.217 320 G C 1.601 176.342 174.900 -0.265 0.000 1.150 320 G CA 0.305 45.172 45.100 -0.389 0.000 0.776 320 G HN 0.215 nan 8.290 nan 0.000 0.542 321 L N 0.221 121.300 121.223 -0.241 0.000 2.093 321 L HA -0.051 4.289 4.340 0.001 0.000 0.208 321 L C 2.971 179.771 176.870 -0.117 0.000 1.085 321 L CA 0.343 55.081 54.840 -0.170 0.000 0.755 321 L CB -0.478 41.497 42.059 -0.141 0.000 0.904 321 L HN 0.079 nan 8.230 nan 0.000 0.435 322 V N -0.691 119.158 119.914 -0.110 0.000 2.295 322 V HA -0.271 3.849 4.120 0.001 0.000 0.246 322 V C 2.592 178.633 176.094 -0.088 0.000 1.049 322 V CA 2.067 64.316 62.300 -0.084 0.000 1.024 322 V CB -0.383 31.395 31.823 -0.074 0.000 0.648 322 V HN 0.379 nan 8.190 nan 0.000 0.447 323 S N 0.010 115.646 115.700 -0.106 0.000 2.368 323 S HA -0.181 4.289 4.470 0.001 0.000 0.225 323 S C 1.866 176.400 174.600 -0.109 0.000 1.030 323 S CA 1.667 59.805 58.200 -0.102 0.000 0.999 323 S CB -0.416 62.719 63.200 -0.108 0.000 0.844 323 S HN 0.429 nan 8.310 nan 0.000 0.459 324 L N 1.740 122.897 121.223 -0.111 0.000 2.093 324 L HA 0.069 4.409 4.340 0.001 0.000 0.208 324 L C 1.858 178.683 176.870 -0.074 0.000 1.085 324 L CA 1.435 56.216 54.840 -0.099 0.000 0.755 324 L CB -0.539 41.471 42.059 -0.081 0.000 0.904 324 L HN 0.274 nan 8.230 nan 0.000 0.435 325 I N -0.278 120.259 120.570 -0.055 0.000 2.226 325 I HA -0.296 3.875 4.170 0.001 0.000 0.245 325 I C 2.014 178.094 176.117 -0.061 0.000 1.100 325 I CA 1.112 62.392 61.300 -0.033 0.000 1.374 325 I CB -0.505 37.478 38.000 -0.029 0.000 1.057 325 I HN 0.347 nan 8.210 nan 0.000 0.413 326 N N 0.790 119.445 118.700 -0.075 0.000 2.166 326 N HA -0.198 4.542 4.740 0.001 0.000 0.186 326 N C 1.762 177.208 175.510 -0.106 0.000 1.019 326 N CA 1.154 54.156 53.050 -0.080 0.000 0.856 326 N CB -0.269 38.174 38.487 -0.072 0.000 0.993 326 N HN 0.376 nan 8.380 nan 0.000 0.426 327 K N 0.422 120.735 120.400 -0.145 0.000 2.021 327 K HA 0.031 4.352 4.320 0.001 0.000 0.205 327 K C 0.378 176.820 176.600 -0.263 0.000 1.047 327 K CA 1.057 57.216 56.287 -0.214 0.000 0.943 327 K CB 0.172 32.499 32.500 -0.287 0.000 0.725 327 K HN 0.035 nan 8.250 nan 0.000 0.439 328 N N -0.579 117.953 118.700 -0.279 0.000 2.184 328 N HA 0.162 4.902 4.740 0.001 0.000 0.206 328 N C -0.645 174.751 175.510 -0.190 0.000 1.151 328 N CA 0.714 53.529 53.050 -0.393 0.000 0.878 328 N CB 1.592 39.576 38.487 -0.838 0.000 1.014 328 N HN 0.401 nan 8.380 nan 0.000 0.512 329 G N 0.949 109.702 108.800 -0.078 0.000 2.663 329 G HA2 -0.169 3.791 3.960 0.001 0.000 0.686 329 G HA3 -0.169 3.791 3.960 0.001 0.000 0.686 329 G C -0.813 174.125 174.900 0.064 0.000 1.246 329 G CA -0.934 44.163 45.100 -0.004 0.000 0.795 329 G HN 0.226 nan 8.290 nan 0.000 0.627 330 Q N 0.539 120.365 119.800 0.043 0.000 2.271 330 Q HA 0.526 4.866 4.340 0.001 0.000 0.273 330 Q C 1.295 177.392 176.000 0.162 0.000 1.051 330 Q CA 0.841 56.682 55.803 0.064 0.000 0.901 330 Q CB 0.313 29.027 28.738 -0.040 0.000 1.174 330 Q HN 1.287 nan 8.270 nan 0.000 0.385 331 T N 0.000 114.695 114.554 0.236 0.000 3.816 331 T HA 0.000 4.350 4.350 0.001 0.000 0.228 331 T CA 0.000 62.256 62.100 0.260 0.000 1.349 331 T CB 0.000 68.943 68.868 0.124 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658