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 2zyn_1_A DATA FIRST_RESID 15 DATA SEQUENCE EGKPDKLVVW ENADDGVQLN NTKKWAGEFT KKTGIQVEVV PVALLKQQEK DATA SEQUENCE LTLDGPAGKG ADLVTWPHDR LGEAVTKGLL QPIQVDNSVK NQFDDVAMKA DATA SEQUENCE LTYGGKLYGL PKAIESVALI YNKKLMGQVP ATYDELFQYA KANNKPDEQK DATA SEQUENCE YGVLFEANNF YYTYFLFAAK GAAVFKEQDG TLDPNEIGLN SPEAVQGMNE DATA SEQUENCE VQKWFTEARL PQSLKADTVN GLFKSGKVAA VINGPWAIKD YQAAGINVGV DATA SEQUENCE APLPKIDGKD AQTFIGVKGW YLSAYSKYPK YATELMQFLT SKEALASRFK DATA SEQUENCE ETGEIPPQKE LLNDPMIKNN PVVNGFAKQA SKGVPMPSIP EMGVVWEPIN DATA SEQUENCE NAHTFVAQGK QTPEQALNDA VKIMKEKIQT MKQ 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.611 176.600 0.019 0.000 1.382 15 E CA 0.000 56.408 56.400 0.013 0.000 0.976 15 E CB 0.000 29.707 29.700 0.012 0.000 0.812 16 G N 3.294 112.105 108.800 0.018 0.000 2.884 16 G HA2 -0.181 3.785 3.960 0.009 0.000 0.261 16 G HA3 -0.181 3.785 3.960 0.009 0.000 0.261 16 G C -0.226 174.692 174.900 0.031 0.000 1.025 16 G CA 0.059 45.175 45.100 0.026 0.000 1.228 16 G HN 0.480 nan 8.290 nan 0.000 0.558 17 K N 0.794 121.204 120.400 0.017 0.000 3.123 17 K HA 0.416 4.741 4.320 0.009 0.000 0.209 17 K C -2.234 174.357 176.600 -0.015 0.000 1.132 17 K CA -1.067 55.224 56.287 0.008 0.000 0.992 17 K CB 1.692 34.190 32.500 -0.004 0.000 0.773 17 K HN 0.252 nan 8.250 nan 0.000 0.458 18 P HA 0.202 nan 4.420 nan 0.000 0.225 18 P C -1.044 176.212 177.300 -0.074 0.000 1.830 18 P CA -0.212 62.870 63.100 -0.029 0.000 1.051 18 P CB 0.240 31.938 31.700 -0.004 0.000 1.929 19 D N 2.564 122.890 120.400 -0.124 0.000 2.357 19 D HA 0.014 4.659 4.640 0.009 0.000 0.265 19 D C 0.092 176.248 176.300 -0.241 0.000 1.334 19 D CA 0.825 54.679 54.000 -0.244 0.000 0.984 19 D CB 0.730 41.379 40.800 -0.252 0.000 1.077 19 D HN 0.272 nan 8.370 nan 0.000 0.514 20 K N 3.631 123.874 120.400 -0.262 0.000 2.471 20 K HA 0.374 4.699 4.320 0.009 0.000 0.252 20 K C -1.028 175.478 176.600 -0.156 0.000 0.938 20 K CA -0.666 55.527 56.287 -0.156 0.000 0.796 20 K CB 1.343 33.800 32.500 -0.073 0.000 1.161 20 K HN 0.234 nan 8.250 nan 0.000 0.425 21 L N 3.402 124.562 121.223 -0.105 0.000 2.334 21 L HA 0.557 4.902 4.340 0.009 0.000 0.275 21 L C -0.543 176.295 176.870 -0.054 0.000 1.036 21 L CA -1.258 53.539 54.840 -0.072 0.000 0.807 21 L CB 1.956 43.962 42.059 -0.088 0.000 1.231 21 L HN 0.292 nan 8.230 nan 0.000 0.438 22 V N 2.851 122.729 119.914 -0.059 0.000 2.495 22 V HA 0.483 4.608 4.120 0.009 0.000 0.298 22 V C -0.288 175.724 176.094 -0.137 0.000 1.031 22 V CA -0.633 61.632 62.300 -0.058 0.000 0.871 22 V CB 2.177 33.979 31.823 -0.036 0.000 0.988 22 V HN 0.408 nan 8.190 nan 0.000 0.432 23 V N 3.408 123.281 119.914 -0.068 0.000 2.487 23 V HA 0.476 4.601 4.120 0.009 0.000 0.298 23 V C -1.148 175.075 176.094 0.215 0.000 1.028 23 V CA -0.679 61.573 62.300 -0.079 0.000 0.860 23 V CB 2.143 33.841 31.823 -0.208 0.000 0.991 23 V HN 0.832 nan 8.190 nan 0.000 0.427 24 W N 3.117 124.493 121.300 0.128 0.000 2.316 24 W HA 0.652 5.317 4.660 0.008 0.000 0.308 24 W C 0.161 176.847 176.519 0.278 0.000 1.106 24 W CA -0.905 56.546 57.345 0.176 0.000 1.262 24 W CB 1.056 30.619 29.460 0.172 0.000 1.233 24 W HN 0.571 nan 8.180 nan 0.000 0.447 25 E N 2.249 122.707 120.200 0.430 0.000 2.221 25 E HA 0.215 4.570 4.350 0.009 0.000 0.268 25 E C -0.168 176.523 176.600 0.152 0.000 0.933 25 E CA -0.820 55.773 56.400 0.322 0.000 0.809 25 E CB 0.766 30.668 29.700 0.336 0.000 1.190 25 E HN 0.217 nan 8.360 nan 0.000 0.406 26 N N 1.957 120.692 118.700 0.058 0.000 2.294 26 N HA -0.052 4.693 4.740 0.009 0.000 0.263 26 N C -0.877 174.633 175.510 0.000 0.000 1.281 26 N CA 0.708 53.755 53.050 -0.004 0.000 0.846 26 N CB 0.565 39.013 38.487 -0.065 0.000 1.061 26 N HN 0.500 nan 8.380 nan 0.000 0.478 27 A N 3.459 126.265 122.820 -0.024 0.000 3.063 27 A HA 0.035 4.360 4.320 0.009 0.000 0.263 27 A C 0.719 178.287 177.584 -0.026 0.000 1.736 27 A CA -0.308 51.715 52.037 -0.024 0.000 1.408 27 A CB -0.602 18.370 19.000 -0.048 0.000 1.108 27 A HN 0.780 nan 8.150 nan 0.000 0.621 28 D N 0.183 120.574 120.400 -0.015 0.000 2.328 28 D HA -0.065 4.580 4.640 0.009 0.000 0.226 28 D C 0.243 176.544 176.300 0.001 0.000 1.066 28 D CA 0.281 54.273 54.000 -0.013 0.000 0.861 28 D CB -0.240 40.552 40.800 -0.014 0.000 0.912 28 D HN 0.391 nan 8.370 nan 0.000 0.521 29 D N -0.613 119.790 120.400 0.005 0.000 2.702 29 D HA -0.145 4.500 4.640 0.009 0.000 0.233 29 D C 0.409 176.719 176.300 0.017 0.000 1.164 29 D CA 1.475 55.481 54.000 0.011 0.000 0.638 29 D CB -1.022 39.782 40.800 0.007 0.000 1.041 29 D HN 0.559 nan 8.370 nan 0.000 0.422 30 G N -2.309 106.504 108.800 0.021 0.000 2.619 30 G HA2 0.296 4.261 3.960 0.009 0.000 0.146 30 G HA3 0.296 4.261 3.960 0.009 0.000 0.146 30 G C 0.985 175.903 174.900 0.029 0.000 1.192 30 G CA 0.226 45.339 45.100 0.023 0.000 1.063 30 G HN 0.705 nan 8.290 nan 0.000 0.538 31 V N -1.139 118.789 119.914 0.023 0.000 2.407 31 V HA -0.094 4.032 4.120 0.009 0.000 0.248 31 V C 2.342 178.463 176.094 0.044 0.000 1.055 31 V CA 2.778 65.094 62.300 0.027 0.000 1.049 31 V CB -1.084 30.743 31.823 0.007 0.000 0.662 31 V HN 0.619 nan 8.190 nan 0.000 0.455 32 Q N -0.143 119.678 119.800 0.035 0.000 2.083 32 Q HA -0.057 4.288 4.340 0.009 0.000 0.198 32 Q C 2.265 178.315 176.000 0.084 0.000 0.969 32 Q CA 1.754 57.583 55.803 0.044 0.000 0.838 32 Q CB -0.304 28.437 28.738 0.005 0.000 0.900 32 Q HN 0.605 nan 8.270 nan 0.000 0.436 33 L N 1.313 122.580 121.223 0.074 0.000 2.017 33 L HA -0.193 4.152 4.340 0.009 0.000 0.208 33 L C 1.900 178.835 176.870 0.109 0.000 1.073 33 L CA 2.022 56.920 54.840 0.096 0.000 0.745 33 L CB -0.635 41.464 42.059 0.067 0.000 0.894 33 L HN 0.155 nan 8.230 nan 0.000 0.432 34 N N -0.419 118.334 118.700 0.088 0.000 2.120 34 N HA -0.256 4.490 4.740 0.009 0.000 0.188 34 N C 1.856 177.441 175.510 0.125 0.000 1.024 34 N CA 1.595 54.697 53.050 0.087 0.000 0.852 34 N CB -0.377 38.147 38.487 0.061 0.000 1.003 34 N HN 0.460 nan 8.380 nan 0.000 0.424 35 N N -0.825 117.968 118.700 0.155 0.000 2.166 35 N HA -0.116 4.629 4.740 0.009 0.000 0.186 35 N C 0.913 176.634 175.510 0.351 0.000 1.019 35 N CA 1.619 54.818 53.050 0.248 0.000 0.856 35 N CB -0.136 38.487 38.487 0.227 0.000 0.993 35 N HN 0.292 nan 8.380 nan 0.000 0.426 36 T N 1.082 115.810 114.554 0.291 0.000 2.857 36 T HA -0.002 4.353 4.350 0.009 0.000 0.266 36 T C 1.845 176.691 174.700 0.244 0.000 1.048 36 T CA 0.749 63.044 62.100 0.325 0.000 1.139 36 T CB 0.032 69.123 68.868 0.372 0.000 0.874 36 T HN 0.289 nan 8.240 nan 0.000 0.455 37 K N 1.155 121.661 120.400 0.177 0.000 2.063 37 K HA -0.106 4.219 4.320 0.009 0.000 0.208 37 K C 2.388 179.046 176.600 0.096 0.000 1.048 37 K CA 1.202 57.559 56.287 0.117 0.000 0.928 37 K CB -0.086 32.465 32.500 0.085 0.000 0.713 37 K HN 0.293 nan 8.250 nan 0.000 0.442 38 K N -0.231 120.224 120.400 0.092 0.000 2.001 38 K HA -0.194 4.131 4.320 0.009 0.000 0.214 38 K C 1.980 178.535 176.600 -0.074 0.000 1.050 38 K CA 1.978 58.241 56.287 -0.040 0.000 0.934 38 K CB -0.218 32.223 32.500 -0.098 0.000 0.718 38 K HN 0.250 nan 8.250 nan 0.000 0.443 39 W N 0.244 121.635 121.300 0.151 0.000 2.518 39 W HA 0.027 4.693 4.660 0.011 0.000 0.273 39 W C 2.336 179.038 176.519 0.305 0.000 1.247 39 W CA 0.710 58.203 57.345 0.247 0.000 1.288 39 W CB -0.158 29.423 29.460 0.201 0.000 1.107 39 W HN 0.156 nan 8.180 nan 0.000 0.586 40 A N 0.341 123.362 122.820 0.334 0.000 1.930 40 A HA -0.035 4.290 4.320 0.009 0.000 0.217 40 A C 2.251 179.925 177.584 0.149 0.000 1.175 40 A CA 1.837 53.985 52.037 0.185 0.000 0.627 40 A CB -1.375 17.669 19.000 0.073 0.000 0.815 40 A HN 0.295 nan 8.150 nan 0.000 0.443 41 G N -0.590 108.269 108.800 0.098 0.000 2.408 41 G HA2 -0.151 3.814 3.960 0.009 0.000 0.217 41 G HA3 -0.151 3.814 3.960 0.009 0.000 0.217 41 G C 1.363 176.269 174.900 0.010 0.000 1.150 41 G CA 0.874 45.992 45.100 0.030 0.000 0.776 41 G HN 0.456 nan 8.290 nan 0.000 0.542 42 E N 0.033 120.266 120.200 0.054 0.000 2.150 42 E HA -0.063 4.292 4.350 0.009 0.000 0.193 42 E C 1.973 178.553 176.600 -0.034 0.000 0.985 42 E CA 0.281 56.726 56.400 0.075 0.000 0.814 42 E CB -0.333 29.468 29.700 0.167 0.000 0.752 42 E HN 0.527 nan 8.360 nan 0.000 0.466 43 F N 1.796 121.549 119.950 -0.329 0.000 2.186 43 F HA -0.171 4.361 4.527 0.009 0.000 0.299 43 F C 2.271 177.832 175.800 -0.399 0.000 1.090 43 F CA 1.505 59.045 58.000 -0.767 0.000 1.307 43 F CB -0.087 38.507 39.000 -0.677 0.000 1.019 43 F HN -0.085 nan 8.300 nan 0.000 0.489 44 T N 0.244 114.713 114.554 -0.141 0.000 2.746 44 T HA -0.218 4.137 4.350 0.009 0.000 0.267 44 T C 1.992 176.556 174.700 -0.226 0.000 1.039 44 T CA 1.557 63.551 62.100 -0.176 0.000 1.142 44 T CB -0.290 68.541 68.868 -0.062 0.000 0.866 44 T HN 0.205 nan 8.240 nan 0.000 0.444 45 K N 0.889 121.184 120.400 -0.175 0.000 2.097 45 K HA -0.102 4.223 4.320 0.009 0.000 0.206 45 K C 2.377 178.863 176.600 -0.190 0.000 1.049 45 K CA 1.188 57.387 56.287 -0.147 0.000 0.933 45 K CB -0.025 32.419 32.500 -0.094 0.000 0.717 45 K HN 0.199 nan 8.250 nan 0.000 0.442 46 K N -0.300 119.931 120.400 -0.281 0.000 2.044 46 K HA -0.077 4.248 4.320 0.009 0.000 0.204 46 K C 1.772 178.148 176.600 -0.373 0.000 1.049 46 K CA 1.754 57.861 56.287 -0.299 0.000 0.945 46 K CB 0.120 32.412 32.500 -0.346 0.000 0.724 46 K HN 0.266 nan 8.250 nan 0.000 0.440 47 T N -4.400 109.810 114.554 -0.574 0.000 2.990 47 T HA 0.247 4.602 4.350 0.009 0.000 0.249 47 T C 1.339 175.796 174.700 -0.405 0.000 1.039 47 T CA 0.618 62.380 62.100 -0.564 0.000 1.036 47 T CB 0.735 69.044 68.868 -0.931 0.000 0.994 47 T HN 0.374 nan 8.240 nan 0.000 0.489 48 G N 1.786 110.377 108.800 -0.348 0.000 2.225 48 G HA2 -0.205 3.760 3.960 0.009 0.000 0.254 48 G HA3 -0.205 3.760 3.960 0.009 0.000 0.254 48 G C 0.054 174.814 174.900 -0.232 0.000 0.988 48 G CA -0.006 44.949 45.100 -0.243 0.000 0.625 48 G HN 0.666 nan 8.290 nan 0.000 0.527 49 I N 2.440 122.836 120.570 -0.290 0.000 2.436 49 I HA 0.162 4.338 4.170 0.009 0.000 0.289 49 I C 0.762 176.818 176.117 -0.102 0.000 1.083 49 I CA -0.350 60.825 61.300 -0.209 0.000 1.372 49 I CB 0.784 38.678 38.000 -0.177 0.000 1.408 49 I HN 0.073 nan 8.210 nan 0.000 0.516 50 Q N 5.644 125.386 119.800 -0.097 0.000 2.300 50 Q HA 0.207 4.552 4.340 0.009 0.000 0.280 50 Q C -0.612 175.370 176.000 -0.029 0.000 1.033 50 Q CA 0.124 55.893 55.803 -0.056 0.000 0.903 50 Q CB 1.585 30.288 28.738 -0.058 0.000 1.195 50 Q HN 0.418 nan 8.270 nan 0.000 0.386 51 V N 2.600 122.513 119.914 -0.002 0.000 2.483 51 V HA 0.257 4.382 4.120 0.009 0.000 0.297 51 V C -0.110 175.985 176.094 0.003 0.000 1.027 51 V CA -0.749 61.548 62.300 -0.006 0.000 0.855 51 V CB 1.887 33.711 31.823 0.001 0.000 0.995 51 V HN 0.692 nan 8.190 nan 0.000 0.424 52 E N 3.775 123.978 120.200 0.006 0.000 2.113 52 E HA 0.512 4.867 4.350 0.009 0.000 0.273 52 E C -1.395 175.241 176.600 0.061 0.000 0.924 52 E CA -0.492 55.930 56.400 0.037 0.000 0.764 52 E CB 1.808 31.538 29.700 0.050 0.000 1.104 52 E HN 0.521 nan 8.360 nan 0.000 0.406 53 V N 5.593 125.552 119.914 0.075 0.000 2.348 53 V HA 0.202 4.327 4.120 0.009 0.000 0.270 53 V C -0.108 176.073 176.094 0.145 0.000 1.037 53 V CA -0.619 61.749 62.300 0.113 0.000 0.872 53 V CB 1.168 33.056 31.823 0.108 0.000 1.002 53 V HN 0.465 nan 8.190 nan 0.000 0.464 54 V N 8.246 128.292 119.914 0.220 0.000 2.398 54 V HA 0.407 4.532 4.120 0.009 0.000 0.286 54 V C -2.142 174.033 176.094 0.136 0.000 1.026 54 V CA -1.998 60.414 62.300 0.187 0.000 0.868 54 V CB 2.147 34.126 31.823 0.261 0.000 0.982 54 V HN 0.704 nan 8.190 nan 0.000 0.443 55 P HA 0.274 nan 4.420 nan 0.000 0.276 55 P C -0.971 176.274 177.300 -0.092 0.000 1.253 55 P CA -0.012 63.094 63.100 0.010 0.000 0.766 55 P CB 1.226 32.930 31.700 0.005 0.000 0.845 56 V N 3.267 123.116 119.914 -0.109 0.000 2.623 56 V HA 0.468 4.593 4.120 0.009 0.000 0.304 56 V C 0.475 176.507 176.094 -0.104 0.000 1.054 56 V CA -1.285 60.887 62.300 -0.213 0.000 0.882 56 V CB 1.680 33.212 31.823 -0.485 0.000 1.002 56 V HN 0.686 nan 8.190 nan 0.000 0.424 57 A N 3.441 126.194 122.820 -0.112 0.000 2.584 57 A HA 0.167 4.493 4.320 0.009 0.000 0.239 57 A C 1.273 178.815 177.584 -0.070 0.000 1.043 57 A CA 0.249 52.230 52.037 -0.092 0.000 0.756 57 A CB -0.069 18.868 19.000 -0.106 0.000 0.963 57 A HN 1.107 nan 8.150 nan 0.000 0.511 58 L N 2.806 123.984 121.223 -0.076 0.000 2.010 58 L HA -0.225 4.120 4.340 0.009 0.000 0.219 58 L C 2.006 178.846 176.870 -0.049 0.000 1.077 58 L CA 2.240 57.048 54.840 -0.054 0.000 0.773 58 L CB -0.361 41.610 42.059 -0.147 0.000 0.892 58 L HN 0.763 nan 8.230 nan 0.000 0.436 59 L N -1.323 119.818 121.223 -0.136 0.000 2.599 59 L HA -0.052 4.293 4.340 0.009 0.000 0.230 59 L C 1.966 178.738 176.870 -0.164 0.000 1.141 59 L CA 0.424 55.155 54.840 -0.182 0.000 0.877 59 L CB -0.400 41.516 42.059 -0.238 0.000 1.009 59 L HN 0.254 nan 8.230 nan 0.000 0.447 60 K N -0.775 119.552 120.400 -0.123 0.000 2.354 60 K HA 0.062 4.387 4.320 0.009 0.000 0.194 60 K C 1.759 178.300 176.600 -0.098 0.000 1.038 60 K CA -0.049 56.163 56.287 -0.125 0.000 1.052 60 K CB 0.371 32.792 32.500 -0.131 0.000 0.861 60 K HN 0.281 nan 8.250 nan 0.000 0.535 61 Q N 1.087 120.884 119.800 -0.004 0.000 2.084 61 Q HA -0.236 4.110 4.340 0.009 0.000 0.202 61 Q C 2.145 178.249 176.000 0.174 0.000 0.978 61 Q CA 1.602 57.529 55.803 0.207 0.000 0.844 61 Q CB 0.036 29.097 28.738 0.538 0.000 0.898 61 Q HN 0.324 nan 8.270 nan 0.000 0.426 62 Q N 0.338 119.950 119.800 -0.312 0.000 2.079 62 Q HA -0.185 4.160 4.340 0.009 0.000 0.200 62 Q C 1.772 177.610 176.000 -0.270 0.000 0.974 62 Q CA 1.060 56.416 55.803 -0.746 0.000 0.840 62 Q CB 0.252 28.166 28.738 -1.373 0.000 0.898 62 Q HN 0.229 nan 8.270 nan 0.000 0.430 63 E N 0.638 120.717 120.200 -0.201 0.000 2.106 63 E HA -0.183 4.172 4.350 0.009 0.000 0.192 63 E C 1.721 178.306 176.600 -0.025 0.000 0.984 63 E CA 0.988 57.322 56.400 -0.109 0.000 0.806 63 E CB -0.123 29.509 29.700 -0.114 0.000 0.750 63 E HN 0.353 nan 8.360 nan 0.000 0.458 64 K N 0.535 120.938 120.400 0.006 0.000 2.057 64 K HA -0.120 4.205 4.320 0.009 0.000 0.206 64 K C 2.179 178.937 176.600 0.263 0.000 1.050 64 K CA 0.578 56.899 56.287 0.057 0.000 0.935 64 K CB -0.072 32.353 32.500 -0.125 0.000 0.715 64 K HN -0.006 nan 8.250 nan 0.000 0.439 65 L N 1.248 122.720 121.223 0.415 0.000 2.141 65 L HA -0.107 4.238 4.340 0.009 0.000 0.209 65 L C 1.884 178.885 176.870 0.217 0.000 1.094 65 L CA 1.815 56.907 54.840 0.419 0.000 0.763 65 L CB -0.623 41.722 42.059 0.476 0.000 0.908 65 L HN 0.153 nan 8.230 nan 0.000 0.437 66 T N -0.307 114.326 114.554 0.131 0.000 2.759 66 T HA -0.143 4.212 4.350 0.009 0.000 0.269 66 T C 1.796 176.509 174.700 0.022 0.000 1.042 66 T CA 1.425 63.563 62.100 0.064 0.000 1.140 66 T CB -0.109 68.765 68.868 0.009 0.000 0.864 66 T HN 0.128 nan 8.240 nan 0.000 0.455 67 L N 0.811 122.054 121.223 0.035 0.000 2.130 67 L HA 0.095 4.440 4.340 0.009 0.000 0.200 67 L C 2.099 178.975 176.870 0.010 0.000 1.075 67 L CA 1.628 56.474 54.840 0.011 0.000 0.768 67 L CB -1.094 40.974 42.059 0.014 0.000 0.933 67 L HN 0.165 nan 8.230 nan 0.000 0.451 68 D N -0.267 120.182 120.400 0.082 0.000 2.194 68 D HA -0.045 4.600 4.640 0.009 0.000 0.204 68 D C 2.111 178.421 176.300 0.017 0.000 0.964 68 D CA 1.102 55.163 54.000 0.101 0.000 0.846 68 D CB -0.179 40.779 40.800 0.265 0.000 0.962 68 D HN 0.245 nan 8.370 nan 0.000 0.490 69 G N 2.248 111.039 108.800 -0.014 0.000 2.587 69 G HA2 -0.225 3.741 3.960 0.009 0.000 0.217 69 G HA3 -0.225 3.741 3.960 0.009 0.000 0.217 69 G C -0.655 173.884 174.900 -0.601 0.000 1.240 69 G CA 0.978 45.975 45.100 -0.172 0.000 0.794 69 G HN 0.293 nan 8.290 nan 0.000 0.580 70 P HA -0.033 nan 4.420 nan 0.000 0.221 70 P C 1.590 178.712 177.300 -0.297 0.000 1.145 70 P CA 1.778 64.450 63.100 -0.714 0.000 0.795 70 P CB -0.143 31.278 31.700 -0.465 0.000 0.775 71 A N -0.565 122.140 122.820 -0.190 0.000 2.208 71 A HA 0.383 4.708 4.320 0.009 0.000 0.209 71 A C 1.741 179.294 177.584 -0.052 0.000 1.161 71 A CA 0.880 52.865 52.037 -0.086 0.000 0.782 71 A CB -1.253 17.721 19.000 -0.043 0.000 0.816 71 A HN 0.271 nan 8.150 nan 0.000 0.477 72 G N -0.690 108.071 108.800 -0.066 0.000 2.143 72 G HA2 -0.251 3.714 3.960 0.009 0.000 0.249 72 G HA3 -0.251 3.714 3.960 0.009 0.000 0.249 72 G C 0.562 175.475 174.900 0.021 0.000 0.981 72 G CA 0.631 45.722 45.100 -0.015 0.000 0.665 72 G HN 0.538 nan 8.290 nan 0.000 0.528 73 K N 0.080 120.502 120.400 0.036 0.000 2.438 73 K HA 0.349 4.675 4.320 0.009 0.000 0.205 73 K C 1.374 178.061 176.600 0.145 0.000 1.033 73 K CA 0.147 56.488 56.287 0.090 0.000 1.089 73 K CB 1.239 33.799 32.500 0.100 0.000 0.857 73 K HN 0.365 nan 8.250 nan 0.000 0.522 74 G N 1.021 109.858 108.800 0.061 0.000 2.537 74 G HA2 0.480 4.446 3.960 0.009 0.000 0.273 74 G HA3 0.480 4.446 3.960 0.009 0.000 0.273 74 G C -0.234 174.455 174.900 -0.352 0.000 1.189 74 G CA -0.501 44.541 45.100 -0.095 0.000 0.881 74 G HN 0.192 nan 8.290 nan 0.000 0.535 75 A N -0.040 122.158 122.820 -1.038 0.000 2.346 75 A HA 0.366 4.691 4.320 0.009 0.000 0.252 75 A C 1.115 178.442 177.584 -0.429 0.000 1.089 75 A CA -0.132 51.389 52.037 -0.859 0.000 0.797 75 A CB 0.373 18.451 19.000 -1.537 0.000 1.047 75 A HN 0.655 nan 8.150 nan 0.000 0.494 76 D N -0.642 119.603 120.400 -0.259 0.000 2.120 76 D HA 0.012 4.657 4.640 0.009 0.000 0.202 76 D C -0.136 176.071 176.300 -0.154 0.000 0.972 76 D CA 1.254 55.172 54.000 -0.137 0.000 0.837 76 D CB -0.035 40.724 40.800 -0.068 0.000 0.989 76 D HN 0.208 nan 8.370 nan 0.000 0.469 77 L N 1.120 122.220 121.223 -0.205 0.000 2.322 77 L HA 0.296 4.641 4.340 0.009 0.000 0.281 77 L C 0.065 176.914 176.870 -0.035 0.000 1.014 77 L CA -0.887 53.859 54.840 -0.156 0.000 0.815 77 L CB 1.761 43.603 42.059 -0.362 0.000 1.247 77 L HN -0.156 nan 8.230 nan 0.000 0.421 78 V N -0.296 119.678 119.914 0.101 0.000 3.141 78 V HA 0.942 5.068 4.120 0.009 0.000 0.312 78 V C -0.574 175.548 176.094 0.046 0.000 1.157 78 V CA -0.544 61.874 62.300 0.198 0.000 1.041 78 V CB 2.075 34.012 31.823 0.190 0.000 1.071 78 V HN 0.742 nan 8.190 nan 0.000 0.441 79 T N 1.857 116.396 114.554 -0.025 0.000 2.993 79 T HA 0.779 5.134 4.350 0.009 0.000 0.312 79 T C -1.931 172.734 174.700 -0.059 0.000 1.115 79 T CA -0.087 61.769 62.100 -0.408 0.000 1.027 79 T CB 1.272 69.755 68.868 -0.641 0.000 1.116 79 T HN 1.687 nan 8.240 nan 0.000 0.464 80 W N 2.592 123.880 121.300 -0.019 0.000 3.153 80 W HA 0.664 5.328 4.660 0.007 0.000 0.316 80 W C -3.376 173.156 176.519 0.022 0.000 1.255 80 W CA -2.172 55.171 57.345 -0.002 0.000 1.192 80 W CB -0.650 28.837 29.460 0.044 0.000 1.400 80 W HN 0.502 nan 8.180 nan 0.000 0.568 81 P HA 0.027 nan 4.420 nan 0.000 0.267 81 P C 0.699 178.120 177.300 0.203 0.000 1.200 81 P CA 0.564 63.713 63.100 0.081 0.000 0.772 81 P CB 0.377 31.993 31.700 -0.141 0.000 0.855 82 H N 1.077 120.234 119.070 0.146 0.000 2.545 82 H HA -0.127 4.435 4.556 0.009 0.000 0.282 82 H C 1.137 176.530 175.328 0.107 0.000 1.020 82 H CA 1.202 57.342 56.048 0.153 0.000 1.243 82 H CB -0.651 29.173 29.762 0.103 0.000 1.377 82 H HN 0.372 nan 8.280 nan 0.000 0.581 83 D N 1.737 121.847 120.400 -0.483 0.000 2.182 83 D HA -0.226 4.419 4.640 0.009 0.000 0.201 83 D C 1.391 177.662 176.300 -0.048 0.000 0.986 83 D CA 0.946 54.777 54.000 -0.283 0.000 0.847 83 D CB -0.319 40.403 40.800 -0.130 0.000 0.942 83 D HN 0.506 nan 8.370 nan 0.000 0.467 84 R N -0.233 120.262 120.500 -0.008 0.000 2.480 84 R HA 0.191 4.536 4.340 0.009 0.000 0.277 84 R C 1.642 177.919 176.300 -0.038 0.000 1.008 84 R CA -0.394 55.679 56.100 -0.045 0.000 1.090 84 R CB 0.155 30.358 30.300 -0.161 0.000 1.234 84 R HN 0.099 nan 8.270 nan 0.000 0.549 85 L N 0.241 121.441 121.223 -0.037 0.000 2.005 85 L HA 0.014 4.360 4.340 0.009 0.000 0.207 85 L C 2.118 178.740 176.870 -0.412 0.000 1.072 85 L CA 2.102 56.833 54.840 -0.182 0.000 0.744 85 L CB -0.924 41.033 42.059 -0.169 0.000 0.895 85 L HN 0.201 nan 8.230 nan 0.000 0.433 86 G N -1.107 107.375 108.800 -0.530 0.000 2.469 86 G HA2 -0.364 3.602 3.960 0.009 0.000 0.219 86 G HA3 -0.364 3.602 3.960 0.009 0.000 0.219 86 G C 1.488 176.027 174.900 -0.602 0.000 1.150 86 G CA 0.917 45.412 45.100 -1.007 0.000 0.763 86 G HN 0.575 nan 8.290 nan 0.000 0.561 87 E N 0.533 120.533 120.200 -0.333 0.000 2.038 87 E HA -0.114 4.241 4.350 0.009 0.000 0.195 87 E C 2.807 179.285 176.600 -0.204 0.000 1.000 87 E CA 1.170 57.440 56.400 -0.217 0.000 0.803 87 E CB -0.302 29.306 29.700 -0.153 0.000 0.750 87 E HN 0.336 nan 8.360 nan 0.000 0.448 88 A N 0.509 123.212 122.820 -0.196 0.000 1.933 88 A HA -0.131 4.194 4.320 0.009 0.000 0.218 88 A C 2.399 179.880 177.584 -0.172 0.000 1.175 88 A CA 1.493 53.461 52.037 -0.114 0.000 0.628 88 A CB -0.573 18.469 19.000 0.071 0.000 0.814 88 A HN 0.246 nan 8.150 nan 0.000 0.444 89 V N -0.458 119.250 119.914 -0.343 0.000 2.379 89 V HA -0.182 3.943 4.120 0.009 0.000 0.245 89 V C 2.700 178.687 176.094 -0.180 0.000 1.044 89 V CA 2.366 64.439 62.300 -0.379 0.000 1.036 89 V CB -1.092 30.341 31.823 -0.651 0.000 0.664 89 V HN 0.598 nan 8.190 nan 0.000 0.453 90 T N -0.450 113.991 114.554 -0.188 0.000 2.867 90 T HA -0.158 4.197 4.350 0.009 0.000 0.268 90 T C 1.753 176.426 174.700 -0.045 0.000 1.057 90 T CA 1.131 63.183 62.100 -0.081 0.000 1.136 90 T CB -0.187 68.627 68.868 -0.091 0.000 0.874 90 T HN 0.447 nan 8.240 nan 0.000 0.466 91 K N 0.443 120.810 120.400 -0.056 0.000 2.486 91 K HA 0.211 4.536 4.320 0.009 0.000 0.194 91 K C 1.356 177.971 176.600 0.025 0.000 1.033 91 K CA 0.348 56.628 56.287 -0.012 0.000 1.004 91 K CB 0.110 32.600 32.500 -0.016 0.000 0.798 91 K HN 0.385 nan 8.250 nan 0.000 0.495 92 G N 1.489 110.287 108.800 -0.003 0.000 2.176 92 G HA2 -0.263 3.702 3.960 0.009 0.000 0.252 92 G HA3 -0.263 3.702 3.960 0.009 0.000 0.252 92 G C 0.538 175.417 174.900 -0.035 0.000 1.024 92 G CA -0.007 45.088 45.100 -0.008 0.000 0.755 92 G HN 0.270 nan 8.290 nan 0.000 0.507 93 L N -1.385 119.847 121.223 0.014 0.000 2.240 93 L HA 0.321 4.666 4.340 0.009 0.000 0.211 93 L C 1.447 178.316 176.870 -0.001 0.000 1.106 93 L CA 0.895 55.789 54.840 0.089 0.000 0.793 93 L CB -0.084 42.088 42.059 0.187 0.000 0.927 93 L HN 0.309 nan 8.230 nan 0.000 0.446 94 L N -0.832 120.378 121.223 -0.023 0.000 2.333 94 L HA 0.395 4.740 4.340 0.009 0.000 0.263 94 L C -0.738 176.211 176.870 0.131 0.000 1.014 94 L CA -0.732 54.128 54.840 0.033 0.000 0.820 94 L CB 1.987 44.056 42.059 0.015 0.000 1.352 94 L HN 0.013 nan 8.230 nan 0.000 0.421 95 Q N 0.657 120.553 119.800 0.161 0.000 2.365 95 Q HA 0.605 4.951 4.340 0.009 0.000 0.269 95 Q C -2.796 173.203 176.000 -0.002 0.000 1.061 95 Q CA -2.209 53.668 55.803 0.123 0.000 0.816 95 Q CB 2.067 30.794 28.738 -0.018 0.000 1.325 95 Q HN 0.208 nan 8.270 nan 0.000 0.446 96 P HA 0.048 nan 4.420 nan 0.000 0.268 96 P C -0.428 176.720 177.300 -0.253 0.000 1.205 96 P CA 0.033 62.773 63.100 -0.601 0.000 0.771 96 P CB 0.423 31.767 31.700 -0.593 0.000 0.858 97 I N -1.058 119.391 120.570 -0.202 0.000 2.428 97 I HA 0.387 4.562 4.170 0.009 0.000 0.296 97 I C 0.121 176.191 176.117 -0.079 0.000 0.985 97 I CA -0.948 60.294 61.300 -0.095 0.000 1.260 97 I CB 1.198 39.171 38.000 -0.045 0.000 1.389 97 I HN 0.233 nan 8.210 nan 0.000 0.484 98 Q N 6.384 126.153 119.800 -0.052 0.000 2.441 98 Q HA 0.494 4.839 4.340 0.009 0.000 0.234 98 Q C -1.154 174.839 176.000 -0.011 0.000 1.078 98 Q CA -0.620 55.161 55.803 -0.036 0.000 0.907 98 Q CB 0.934 29.651 28.738 -0.034 0.000 1.269 98 Q HN 0.753 nan 8.270 nan 0.000 0.502 99 V N 0.108 120.020 119.914 -0.003 0.000 2.962 99 V HA 0.532 4.657 4.120 0.009 0.000 0.313 99 V C -0.481 175.626 176.094 0.023 0.000 1.099 99 V CA -1.218 61.095 62.300 0.022 0.000 0.971 99 V CB 2.005 33.853 31.823 0.042 0.000 1.028 99 V HN 0.469 nan 8.190 nan 0.000 0.430 100 D N 2.103 122.523 120.400 0.032 0.000 2.368 100 D HA 0.130 4.775 4.640 0.009 0.000 0.240 100 D C 1.017 177.334 176.300 0.029 0.000 1.169 100 D CA 0.374 54.390 54.000 0.026 0.000 0.906 100 D CB 0.726 41.542 40.800 0.026 0.000 1.187 100 D HN 0.845 nan 8.370 nan 0.000 0.435 101 N N 0.272 118.984 118.700 0.019 0.000 2.149 101 N HA -0.201 4.544 4.740 0.009 0.000 0.188 101 N C 1.526 177.048 175.510 0.020 0.000 1.019 101 N CA 1.774 54.835 53.050 0.019 0.000 0.857 101 N CB 0.026 38.519 38.487 0.010 0.000 0.997 101 N HN 0.321 nan 8.380 nan 0.000 0.426 102 S N -1.077 114.631 115.700 0.013 0.000 2.399 102 S HA -0.075 4.400 4.470 0.009 0.000 0.231 102 S C 2.044 176.641 174.600 -0.004 0.000 1.022 102 S CA 1.191 59.390 58.200 -0.001 0.000 0.983 102 S CB -0.717 62.480 63.200 -0.005 0.000 0.803 102 S HN 0.097 nan 8.310 nan 0.000 0.480 103 V N 2.461 122.393 119.914 0.030 0.000 2.307 103 V HA -0.151 3.974 4.120 0.009 0.000 0.245 103 V C 2.680 178.863 176.094 0.148 0.000 1.045 103 V CA 2.082 64.424 62.300 0.070 0.000 1.024 103 V CB -0.755 31.135 31.823 0.112 0.000 0.651 103 V HN 0.498 nan 8.190 nan 0.000 0.449 104 K N 0.477 120.969 120.400 0.153 0.000 2.063 104 K HA -0.195 4.130 4.320 0.009 0.000 0.208 104 K C 1.843 178.538 176.600 0.159 0.000 1.048 104 K CA 1.946 58.355 56.287 0.203 0.000 0.928 104 K CB -0.426 32.138 32.500 0.106 0.000 0.713 104 K HN 0.548 nan 8.250 nan 0.000 0.442 105 N N 0.904 119.635 118.700 0.051 0.000 2.519 105 N HA -0.146 4.599 4.740 0.009 0.000 0.186 105 N C 1.438 176.904 175.510 -0.074 0.000 1.062 105 N CA 0.371 53.421 53.050 0.000 0.000 0.910 105 N CB 0.094 38.572 38.487 -0.016 0.000 0.958 105 N HN 0.284 nan 8.380 nan 0.000 0.445 106 Q N -0.528 119.156 119.800 -0.192 0.000 2.435 106 Q HA 0.028 4.373 4.340 0.009 0.000 0.207 106 Q C -0.477 175.189 176.000 -0.556 0.000 0.956 106 Q CA 0.580 56.115 55.803 -0.445 0.000 0.917 106 Q CB 0.310 28.633 28.738 -0.691 0.000 0.997 106 Q HN 0.232 nan 8.270 nan 0.000 0.497 107 F N -0.082 119.851 119.950 -0.028 0.000 2.507 107 F HA 0.210 4.741 4.527 0.006 0.000 0.327 107 F C 0.189 175.974 175.800 -0.026 0.000 1.068 107 F CA -1.870 56.112 58.000 -0.030 0.000 0.965 107 F CB 0.924 39.907 39.000 -0.028 0.000 1.192 107 F HN -0.203 nan 8.300 nan 0.000 0.476 108 D N 0.926 121.434 120.400 0.180 0.000 2.455 108 D HA -0.045 4.601 4.640 0.009 0.000 0.241 108 D C 0.823 177.169 176.300 0.077 0.000 1.138 108 D CA 0.322 54.374 54.000 0.087 0.000 0.877 108 D CB 0.734 41.569 40.800 0.059 0.000 1.187 108 D HN 0.554 nan 8.370 nan 0.000 0.451 109 D N 2.363 122.792 120.400 0.048 0.000 2.144 109 D HA -0.147 4.498 4.640 0.009 0.000 0.199 109 D C 1.812 178.124 176.300 0.021 0.000 0.984 109 D CA 0.762 54.784 54.000 0.037 0.000 0.834 109 D CB 0.106 40.922 40.800 0.028 0.000 0.955 109 D HN 0.288 nan 8.370 nan 0.000 0.465 110 V N 0.745 120.668 119.914 0.015 0.000 2.343 110 V HA -0.204 3.921 4.120 0.009 0.000 0.247 110 V C 2.590 178.663 176.094 -0.035 0.000 1.051 110 V CA 1.781 64.080 62.300 -0.002 0.000 1.036 110 V CB -0.855 30.972 31.823 0.006 0.000 0.654 110 V HN 0.288 nan 8.190 nan 0.000 0.451 111 A N -0.627 122.178 122.820 -0.026 0.000 1.898 111 A HA -0.165 4.160 4.320 0.009 0.000 0.216 111 A C 2.211 179.754 177.584 -0.068 0.000 1.181 111 A CA 1.765 53.765 52.037 -0.062 0.000 0.620 111 A CB -0.411 18.567 19.000 -0.037 0.000 0.819 111 A HN 0.395 nan 8.150 nan 0.000 0.442 112 M N -0.120 119.466 119.600 -0.025 0.000 2.175 112 M HA -0.091 4.394 4.480 0.009 0.000 0.264 112 M C 2.081 178.381 176.300 0.000 0.000 1.063 112 M CA 1.740 57.031 55.300 -0.015 0.000 1.119 112 M CB -1.125 31.492 32.600 0.029 0.000 1.377 112 M HN 0.564 nan 8.290 nan 0.000 0.415 113 K N 0.542 120.941 120.400 -0.001 0.000 2.057 113 K HA -0.111 4.214 4.320 0.009 0.000 0.207 113 K C 1.866 178.469 176.600 0.005 0.000 1.049 113 K CA 1.622 57.915 56.287 0.009 0.000 0.931 113 K CB -0.035 32.469 32.500 0.007 0.000 0.714 113 K HN 0.229 nan 8.250 nan 0.000 0.440 114 A N 0.739 123.517 122.820 -0.070 0.000 2.019 114 A HA -0.085 4.240 4.320 0.009 0.000 0.219 114 A C 1.645 179.232 177.584 0.005 0.000 1.164 114 A CA 1.010 52.950 52.037 -0.162 0.000 0.644 114 A CB -0.133 18.529 19.000 -0.563 0.000 0.805 114 A HN 0.288 nan 8.150 nan 0.000 0.449 115 L N -0.015 121.232 121.223 0.040 0.000 2.653 115 L HA 0.196 4.542 4.340 0.009 0.000 0.231 115 L C 0.141 177.120 176.870 0.182 0.000 1.153 115 L CA 0.731 55.650 54.840 0.133 0.000 0.933 115 L CB -0.339 41.786 42.059 0.111 0.000 1.175 115 L HN 0.082 nan 8.230 nan 0.000 0.473 116 T N -0.598 114.052 114.554 0.162 0.000 2.794 116 T HA 0.437 4.792 4.350 0.009 0.000 0.280 116 T C -1.350 173.510 174.700 0.267 0.000 0.987 116 T CA -0.273 61.947 62.100 0.200 0.000 0.993 116 T CB 1.580 70.507 68.868 0.098 0.000 0.939 116 T HN -0.019 nan 8.240 nan 0.000 0.449 117 Y N 0.723 121.146 120.300 0.206 0.000 2.421 117 Y HA 0.485 5.043 4.550 0.014 0.000 0.339 117 Y C 0.665 176.656 175.900 0.152 0.000 0.996 117 Y CA -0.229 57.941 58.100 0.116 0.000 1.046 117 Y CB 1.459 39.913 38.460 -0.010 0.000 1.226 117 Y HN 0.866 nan 8.280 nan 0.000 0.445 118 G N 3.025 111.426 108.800 -0.665 0.000 2.258 118 G HA2 -0.006 3.959 3.960 0.009 0.000 0.274 118 G HA3 -0.006 3.959 3.960 0.009 0.000 0.274 118 G C 1.036 175.854 174.900 -0.136 0.000 1.021 118 G CA 1.003 45.844 45.100 -0.431 0.000 0.798 118 G HN 2.198 nan 8.290 nan 0.000 0.507 119 G N -1.771 106.980 108.800 -0.083 0.000 2.179 119 G HA2 -0.244 3.721 3.960 0.009 0.000 0.260 119 G HA3 -0.244 3.721 3.960 0.009 0.000 0.260 119 G C 0.226 175.117 174.900 -0.015 0.000 0.977 119 G CA 1.091 46.168 45.100 -0.037 0.000 0.641 119 G HN 1.102 nan 8.290 nan 0.000 0.533 120 K N -0.324 120.092 120.400 0.027 0.000 2.270 120 K HA 0.669 4.995 4.320 0.009 0.000 0.255 120 K C -0.640 175.908 176.600 -0.087 0.000 0.936 120 K CA -1.083 55.162 56.287 -0.070 0.000 0.809 120 K CB 2.508 34.923 32.500 -0.142 0.000 1.131 120 K HN 0.099 nan 8.250 nan 0.000 0.427 121 L N 2.820 123.930 121.223 -0.188 0.000 2.290 121 L HA 0.195 4.540 4.340 0.009 0.000 0.284 121 L C -0.531 176.178 176.870 -0.269 0.000 1.078 121 L CA 0.410 55.185 54.840 -0.108 0.000 0.815 121 L CB 0.233 42.254 42.059 -0.064 0.000 1.162 121 L HN 0.641 nan 8.230 nan 0.000 0.435 122 Y N 3.664 123.984 120.300 0.033 0.000 2.481 122 Y HA 0.574 5.127 4.550 0.005 0.000 0.247 122 Y C 1.082 177.062 175.900 0.133 0.000 1.151 122 Y CA 0.194 58.315 58.100 0.035 0.000 1.238 122 Y CB 0.960 39.393 38.460 -0.044 0.000 1.179 122 Y HN 0.697 nan 8.280 nan 0.000 0.524 123 G N -0.480 108.450 108.800 0.217 0.000 2.559 123 G HA2 0.491 4.456 3.960 0.009 0.000 0.291 123 G HA3 0.491 4.456 3.960 0.009 0.000 0.291 123 G C -2.462 172.413 174.900 -0.041 0.000 1.424 123 G CA -0.697 44.494 45.100 0.152 0.000 0.786 123 G HN -0.203 nan 8.290 nan 0.000 0.485 124 L N 1.881 123.022 121.223 -0.137 0.000 2.322 124 L HA 0.608 4.953 4.340 0.009 0.000 0.281 124 L C -1.989 174.613 176.870 -0.447 0.000 1.014 124 L CA -2.461 52.153 54.840 -0.377 0.000 0.815 124 L CB 1.696 43.591 42.059 -0.273 0.000 1.247 124 L HN 0.296 nan 8.230 nan 0.000 0.421 125 P HA 0.261 nan 4.420 nan 0.000 0.278 125 P C -0.587 176.515 177.300 -0.330 0.000 1.238 125 P CA -0.309 62.531 63.100 -0.435 0.000 0.794 125 P CB 1.436 32.922 31.700 -0.357 0.000 0.955 126 K N 1.069 121.290 120.400 -0.297 0.000 2.387 126 K HA 0.454 4.779 4.320 0.009 0.000 0.197 126 K C 0.491 177.012 176.600 -0.131 0.000 1.127 126 K CA 0.238 56.386 56.287 -0.231 0.000 0.950 126 K CB 0.657 32.902 32.500 -0.425 0.000 1.017 126 K HN 0.537 nan 8.250 nan 0.000 0.519 127 A N 1.204 123.944 122.820 -0.135 0.000 2.547 127 A HA 0.625 4.950 4.320 0.009 0.000 0.297 127 A C -1.846 175.718 177.584 -0.033 0.000 1.056 127 A CA -0.617 51.384 52.037 -0.059 0.000 0.688 127 A CB 1.178 20.143 19.000 -0.058 0.000 1.282 127 A HN 0.178 nan 8.150 nan 0.000 0.400 128 I N 1.520 122.094 120.570 0.007 0.000 2.509 128 I HA 0.691 4.866 4.170 0.009 0.000 0.293 128 I C -0.602 175.552 176.117 0.062 0.000 1.020 128 I CA -0.197 61.122 61.300 0.032 0.000 1.088 128 I CB 1.527 39.541 38.000 0.023 0.000 1.267 128 I HN 0.881 nan 8.210 nan 0.000 0.430 129 E N 5.103 125.369 120.200 0.111 0.000 2.372 129 E HA 0.565 4.920 4.350 0.009 0.000 0.279 129 E C -1.865 174.855 176.600 0.200 0.000 0.946 129 E CA -0.866 55.621 56.400 0.145 0.000 0.769 129 E CB 2.067 31.923 29.700 0.259 0.000 1.230 129 E HN 0.411 nan 8.360 nan 0.000 0.442 130 S N 1.292 117.082 115.700 0.151 0.000 2.564 130 S HA 0.475 4.950 4.470 0.009 0.000 0.274 130 S C -0.482 174.179 174.600 0.100 0.000 1.124 130 S CA -0.384 57.912 58.200 0.160 0.000 0.869 130 S CB 1.501 64.774 63.200 0.122 0.000 1.105 130 S HN 0.881 nan 8.310 nan 0.000 0.472 131 V N 2.007 121.960 119.914 0.065 0.000 2.963 131 V HA 0.875 5.000 4.120 0.009 0.000 0.306 131 V C 0.502 176.620 176.094 0.039 0.000 1.077 131 V CA 0.372 62.681 62.300 0.015 0.000 1.124 131 V CB 0.127 31.940 31.823 -0.016 0.000 0.987 131 V HN 1.293 nan 8.190 nan 0.000 0.487 132 A N 3.474 126.334 122.820 0.067 0.000 2.525 132 A HA 0.814 5.139 4.320 0.009 0.000 0.291 132 A C -0.922 176.587 177.584 -0.125 0.000 1.268 132 A CA -0.916 51.069 52.037 -0.086 0.000 0.712 132 A CB 1.213 20.093 19.000 -0.200 0.000 1.320 132 A HN 1.249 nan 8.150 nan 0.000 0.456 133 L N 1.186 122.313 121.223 -0.159 0.000 2.283 133 L HA 0.521 4.866 4.340 0.009 0.000 0.287 133 L C -0.927 175.923 176.870 -0.033 0.000 1.073 133 L CA 0.172 54.958 54.840 -0.091 0.000 0.822 133 L CB -0.279 41.734 42.059 -0.076 0.000 1.186 133 L HN 0.407 nan 8.230 nan 0.000 0.436 134 I N 6.671 127.217 120.570 -0.040 0.000 2.321 134 I HA 0.305 4.480 4.170 0.009 0.000 0.291 134 I C -0.762 175.377 176.117 0.037 0.000 0.998 134 I CA -0.711 60.554 61.300 -0.059 0.000 1.227 134 I CB 0.586 38.537 38.000 -0.083 0.000 1.368 134 I HN 0.556 nan 8.210 nan 0.000 0.466 135 Y N 3.925 124.256 120.300 0.052 0.000 2.524 135 Y HA 0.529 5.083 4.550 0.008 0.000 0.344 135 Y C -0.336 175.739 175.900 0.291 0.000 1.012 135 Y CA -1.420 56.793 58.100 0.189 0.000 1.068 135 Y CB 0.832 39.329 38.460 0.061 0.000 1.249 135 Y HN 0.425 nan 8.280 nan 0.000 0.468 136 N N 2.706 121.624 118.700 0.363 0.000 2.405 136 N HA 0.075 4.820 4.740 0.009 0.000 0.260 136 N C 0.187 175.772 175.510 0.124 0.000 1.152 136 N CA 0.072 53.159 53.050 0.062 0.000 0.948 136 N CB 0.961 39.359 38.487 -0.148 0.000 1.111 136 N HN 0.865 nan 8.380 nan 0.000 0.485 137 K N 2.517 122.936 120.400 0.031 0.000 2.362 137 K HA -0.051 4.274 4.320 0.009 0.000 0.200 137 K C 1.067 177.715 176.600 0.081 0.000 1.046 137 K CA 0.958 57.303 56.287 0.097 0.000 0.952 137 K CB 0.345 32.852 32.500 0.012 0.000 0.753 137 K HN 0.497 nan 8.250 nan 0.000 0.466 138 K N 0.243 120.662 120.400 0.033 0.000 2.296 138 K HA 0.017 4.342 4.320 0.009 0.000 0.200 138 K C 1.662 178.285 176.600 0.038 0.000 1.048 138 K CA 0.632 56.932 56.287 0.020 0.000 0.966 138 K CB 0.260 32.752 32.500 -0.013 0.000 0.754 138 K HN 0.078 nan 8.250 nan 0.000 0.466 139 L N -0.547 120.714 121.223 0.062 0.000 2.388 139 L HA 0.236 4.581 4.340 0.009 0.000 0.209 139 L C 0.781 177.730 176.870 0.131 0.000 1.061 139 L CA 0.033 54.927 54.840 0.089 0.000 0.834 139 L CB 0.454 42.567 42.059 0.091 0.000 1.029 139 L HN 0.110 nan 8.230 nan 0.000 0.473 140 M N -0.266 119.427 119.600 0.154 0.000 2.046 140 M HA 0.328 4.813 4.480 0.009 0.000 0.309 140 M C 0.668 177.029 176.300 0.102 0.000 0.935 140 M CA -0.327 55.031 55.300 0.096 0.000 0.915 140 M CB 1.629 34.250 32.600 0.036 0.000 1.474 140 M HN 0.041 nan 8.290 nan 0.000 0.415 141 G N 3.155 111.977 108.800 0.038 0.000 2.396 141 G HA2 -0.046 3.919 3.960 0.009 0.000 0.214 141 G HA3 -0.046 3.919 3.960 0.009 0.000 0.214 141 G C 0.261 175.149 174.900 -0.021 0.000 1.166 141 G CA 0.367 45.492 45.100 0.043 0.000 0.793 141 G HN 0.628 nan 8.290 nan 0.000 0.533 142 Q N 0.237 119.969 119.800 -0.114 0.000 2.356 142 Q HA 0.475 4.820 4.340 0.009 0.000 0.270 142 Q C -0.499 175.308 176.000 -0.321 0.000 1.058 142 Q CA -0.845 54.850 55.803 -0.180 0.000 0.802 142 Q CB 2.644 31.318 28.738 -0.107 0.000 1.303 142 Q HN 0.152 nan 8.270 nan 0.000 0.444 143 V N 1.917 121.583 119.914 -0.413 0.000 2.715 143 V HA 0.418 4.543 4.120 0.009 0.000 0.299 143 V C -2.086 173.847 176.094 -0.269 0.000 1.054 143 V CA -1.448 60.587 62.300 -0.441 0.000 1.077 143 V CB -0.105 31.445 31.823 -0.455 0.000 0.972 143 V HN 0.721 nan 8.190 nan 0.000 0.484 144 P HA 0.137 nan 4.420 nan 0.000 0.266 144 P C 0.607 177.852 177.300 -0.091 0.000 1.195 144 P CA 0.363 63.372 63.100 -0.151 0.000 0.768 144 P CB 1.062 32.682 31.700 -0.132 0.000 0.838 145 A N 2.997 125.784 122.820 -0.054 0.000 2.014 145 A HA 0.055 4.380 4.320 0.009 0.000 0.218 145 A C 1.125 178.711 177.584 0.004 0.000 1.163 145 A CA 1.636 53.655 52.037 -0.029 0.000 0.652 145 A CB -0.675 18.313 19.000 -0.021 0.000 0.808 145 A HN 0.704 nan 8.150 nan 0.000 0.449 146 T N -6.519 108.051 114.554 0.027 0.000 2.887 146 T HA 0.442 4.797 4.350 0.009 0.000 0.292 146 T C 0.465 175.246 174.700 0.136 0.000 1.087 146 T CA -0.076 62.073 62.100 0.081 0.000 1.009 146 T CB 0.851 69.764 68.868 0.076 0.000 1.203 146 T HN 0.236 nan 8.240 nan 0.000 0.518 147 Y N 0.818 121.170 120.300 0.088 0.000 2.242 147 Y HA -0.073 4.483 4.550 0.010 0.000 0.291 147 Y C 1.838 177.838 175.900 0.167 0.000 1.137 147 Y CA 1.839 60.037 58.100 0.163 0.000 1.181 147 Y CB -0.318 38.261 38.460 0.199 0.000 0.989 147 Y HN 0.674 nan 8.280 nan 0.000 0.527 148 D N 0.413 120.835 120.400 0.036 0.000 2.149 148 D HA -0.176 4.469 4.640 0.009 0.000 0.198 148 D C 1.870 178.157 176.300 -0.022 0.000 0.990 148 D CA 1.714 55.685 54.000 -0.048 0.000 0.839 148 D CB -0.168 40.646 40.800 0.025 0.000 0.948 148 D HN 0.596 nan 8.370 nan 0.000 0.460 149 E N -0.179 120.026 120.200 0.009 0.000 2.107 149 E HA -0.100 4.255 4.350 0.009 0.000 0.191 149 E C 2.078 178.697 176.600 0.033 0.000 0.982 149 E CA 0.107 56.519 56.400 0.020 0.000 0.809 149 E CB -0.003 29.704 29.700 0.012 0.000 0.756 149 E HN 0.113 nan 8.360 nan 0.000 0.459 150 L N 0.237 121.472 121.223 0.019 0.000 2.046 150 L HA -0.148 4.197 4.340 0.009 0.000 0.208 150 L C 2.075 178.988 176.870 0.073 0.000 1.077 150 L CA 1.500 56.380 54.840 0.068 0.000 0.747 150 L CB -0.321 41.814 42.059 0.125 0.000 0.896 150 L HN 0.062 nan 8.230 nan 0.000 0.432 151 F N -0.542 119.233 119.950 -0.291 0.000 2.186 151 F HA -0.185 4.347 4.527 0.009 0.000 0.299 151 F C 2.419 178.033 175.800 -0.309 0.000 1.090 151 F CA 1.357 59.048 58.000 -0.516 0.000 1.307 151 F CB -0.094 38.425 39.000 -0.801 0.000 1.019 151 F HN 0.165 nan 8.300 nan 0.000 0.489 152 Q N -0.792 118.972 119.800 -0.060 0.000 2.083 152 Q HA -0.231 4.114 4.340 0.009 0.000 0.198 152 Q C 2.086 178.042 176.000 -0.073 0.000 0.969 152 Q CA 1.646 57.407 55.803 -0.070 0.000 0.838 152 Q CB -1.180 27.562 28.738 0.006 0.000 0.900 152 Q HN 0.616 nan 8.270 nan 0.000 0.436 153 Y N 1.331 121.564 120.300 -0.112 0.000 2.165 153 Y HA -0.267 4.288 4.550 0.009 0.000 0.286 153 Y C 2.198 178.043 175.900 -0.092 0.000 1.155 153 Y CA 1.752 59.807 58.100 -0.075 0.000 1.164 153 Y CB -0.244 38.197 38.460 -0.032 0.000 0.978 153 Y HN 0.119 nan 8.280 nan 0.000 0.513 154 A N 0.253 123.060 122.820 -0.022 0.000 1.877 154 A HA -0.229 4.096 4.320 0.009 0.000 0.216 154 A C 2.290 179.713 177.584 -0.268 0.000 1.186 154 A CA 1.966 53.941 52.037 -0.105 0.000 0.620 154 A CB -0.791 18.112 19.000 -0.163 0.000 0.822 154 A HN 0.514 nan 8.150 nan 0.000 0.443 155 K N -0.424 119.724 120.400 -0.421 0.000 2.097 155 K HA -0.069 4.257 4.320 0.009 0.000 0.206 155 K C 1.989 178.455 176.600 -0.225 0.000 1.049 155 K CA 1.207 57.284 56.287 -0.351 0.000 0.933 155 K CB -0.277 32.002 32.500 -0.368 0.000 0.717 155 K HN 0.380 nan 8.250 nan 0.000 0.442 156 A N 0.420 123.106 122.820 -0.223 0.000 2.067 156 A HA -0.052 4.273 4.320 0.009 0.000 0.217 156 A C 1.145 178.588 177.584 -0.234 0.000 1.156 156 A CA 1.415 53.332 52.037 -0.200 0.000 0.683 156 A CB -0.195 18.695 19.000 -0.183 0.000 0.808 156 A HN 0.481 nan 8.150 nan 0.000 0.455 157 N N -0.868 117.657 118.700 -0.292 0.000 2.193 157 N HA 0.066 4.811 4.740 0.009 0.000 0.210 157 N C -0.694 174.700 175.510 -0.195 0.000 1.215 157 N CA -0.234 52.640 53.050 -0.293 0.000 0.901 157 N CB 0.276 38.457 38.487 -0.511 0.000 1.060 157 N HN 0.159 nan 8.380 nan 0.000 0.508 158 N N 1.582 120.199 118.700 -0.139 0.000 2.402 158 N HA 0.111 4.857 4.740 0.009 0.000 0.259 158 N C -0.881 174.500 175.510 -0.216 0.000 1.167 158 N CA 0.323 53.315 53.050 -0.098 0.000 0.949 158 N CB 0.616 39.165 38.487 0.104 0.000 1.212 158 N HN 0.012 nan 8.380 nan 0.000 0.493 159 K N 3.006 123.177 120.400 -0.382 0.000 2.484 159 K HA 0.268 4.593 4.320 0.009 0.000 0.226 159 K C -1.672 174.669 176.600 -0.431 0.000 1.031 159 K CA -1.566 54.535 56.287 -0.310 0.000 1.026 159 K CB 1.794 34.161 32.500 -0.221 0.000 1.412 159 K HN 0.263 nan 8.250 nan 0.000 0.492 160 P HA -0.082 nan 4.420 nan 0.000 0.234 160 P C -0.503 176.747 177.300 -0.083 0.000 1.167 160 P CA 0.838 63.826 63.100 -0.187 0.000 0.763 160 P CB 0.354 32.094 31.700 0.067 0.000 0.835 161 D N 0.183 120.526 120.400 -0.095 0.000 2.349 161 D HA -0.049 4.596 4.640 0.009 0.000 0.224 161 D C 1.243 177.506 176.300 -0.062 0.000 1.029 161 D CA 0.555 54.522 54.000 -0.055 0.000 0.879 161 D CB -0.074 40.698 40.800 -0.046 0.000 0.906 161 D HN 0.496 nan 8.370 nan 0.000 0.528 162 E N -0.646 119.494 120.200 -0.101 0.000 2.794 162 E HA 0.066 4.421 4.350 0.009 0.000 0.203 162 E C 0.237 176.787 176.600 -0.084 0.000 0.953 162 E CA -0.138 56.214 56.400 -0.081 0.000 1.284 162 E CB 0.207 29.855 29.700 -0.086 0.000 1.077 162 E HN -0.206 nan 8.360 nan 0.000 0.508 163 Q N 0.772 120.511 119.800 -0.100 0.000 2.348 163 Q HA -0.169 4.176 4.340 0.009 0.000 0.221 163 Q C -0.822 175.137 176.000 -0.069 0.000 0.735 163 Q CA 1.503 57.303 55.803 -0.004 0.000 1.351 163 Q CB -1.414 27.374 28.738 0.083 0.000 1.640 163 Q HN 0.374 nan 8.270 nan 0.000 0.667 164 K N 0.183 120.416 120.400 -0.278 0.000 2.172 164 K HA 0.528 4.853 4.320 0.009 0.000 0.276 164 K C -0.719 175.594 176.600 -0.479 0.000 1.013 164 K CA -0.195 55.963 56.287 -0.214 0.000 0.913 164 K CB 0.827 33.237 32.500 -0.150 0.000 1.055 164 K HN -0.002 nan 8.250 nan 0.000 0.461 165 Y N -1.087 119.229 120.300 0.027 0.000 2.534 165 Y HA 0.235 4.791 4.550 0.009 0.000 0.345 165 Y C 1.019 176.961 175.900 0.070 0.000 1.031 165 Y CA -0.873 57.253 58.100 0.044 0.000 1.022 165 Y CB 2.131 40.641 38.460 0.082 0.000 1.292 165 Y HN 0.745 nan 8.280 nan 0.000 0.459 166 G N 0.638 109.558 108.800 0.200 0.000 2.437 166 G HA2 0.219 4.185 3.960 0.009 0.000 0.212 166 G HA3 0.219 4.185 3.960 0.009 0.000 0.212 166 G C -0.384 174.782 174.900 0.443 0.000 1.174 166 G CA 0.425 45.663 45.100 0.230 0.000 0.811 166 G HN 0.309 nan 8.290 nan 0.000 0.537 167 V N 0.638 120.794 119.914 0.404 0.000 2.577 167 V HA 0.621 4.746 4.120 0.009 0.000 0.303 167 V C -1.334 174.974 176.094 0.358 0.000 1.042 167 V CA -0.682 61.868 62.300 0.416 0.000 0.872 167 V CB 1.894 34.044 31.823 0.545 0.000 0.998 167 V HN 0.234 nan 8.190 nan 0.000 0.423 168 L N 6.794 128.160 121.223 0.237 0.000 2.436 168 L HA 0.966 5.311 4.340 0.009 0.000 0.268 168 L C -1.143 175.810 176.870 0.139 0.000 0.974 168 L CA -0.188 54.689 54.840 0.061 0.000 0.826 168 L CB 1.802 43.775 42.059 -0.144 0.000 1.291 168 L HN 0.683 nan 8.230 nan 0.000 0.406 169 F N 0.802 120.623 119.950 -0.215 0.000 2.817 169 F HA 0.484 5.016 4.527 0.009 0.000 0.317 169 F C -0.679 174.957 175.800 -0.273 0.000 1.168 169 F CA -1.008 56.851 58.000 -0.234 0.000 0.911 169 F CB 1.052 39.941 39.000 -0.185 0.000 1.337 169 F HN 0.470 nan 8.300 nan 0.000 0.464 170 E N 1.244 121.188 120.200 -0.426 0.000 2.053 170 E HA 0.349 4.704 4.350 0.009 0.000 0.297 170 E C 0.731 177.118 176.600 -0.354 0.000 1.173 170 E CA 0.187 56.317 56.400 -0.450 0.000 1.219 170 E CB 0.299 29.616 29.700 -0.639 0.000 1.103 170 E HN 0.706 nan 8.360 nan 0.000 0.476 171 A N 3.171 125.609 122.820 -0.637 0.000 2.206 171 A HA -0.122 4.203 4.320 0.009 0.000 0.211 171 A C 1.472 179.240 177.584 0.306 0.000 1.158 171 A CA 0.477 52.265 52.037 -0.416 0.000 0.761 171 A CB -0.094 18.385 19.000 -0.868 0.000 0.801 171 A HN 0.498 nan 8.150 nan 0.000 0.473 172 N N -0.184 118.684 118.700 0.279 0.000 2.314 172 N HA -0.004 4.741 4.740 0.009 0.000 0.200 172 N C -0.440 175.131 175.510 0.101 0.000 1.135 172 N CA -0.035 53.178 53.050 0.272 0.000 0.835 172 N CB -0.246 38.335 38.487 0.156 0.000 0.989 172 N HN 0.250 nan 8.380 nan 0.000 0.478 173 N N 0.402 119.148 118.700 0.078 0.000 2.448 173 N HA 0.121 4.866 4.740 0.009 0.000 0.279 173 N C -0.366 175.249 175.510 0.174 0.000 1.025 173 N CA -0.677 52.449 53.050 0.127 0.000 0.898 173 N CB 0.719 39.389 38.487 0.305 0.000 1.303 173 N HN -0.088 nan 8.380 nan 0.000 0.495 174 F N 4.550 124.433 119.950 -0.111 0.000 2.202 174 F HA -0.152 4.380 4.527 0.007 0.000 0.301 174 F C 1.632 177.741 175.800 0.515 0.000 1.082 174 F CA 1.231 59.286 58.000 0.092 0.000 1.313 174 F CB -0.296 38.780 39.000 0.126 0.000 1.024 174 F HN 0.706 nan 8.300 nan 0.000 0.495 175 Y N -0.435 120.127 120.300 0.436 0.000 2.193 175 Y HA -0.328 4.226 4.550 0.008 0.000 0.285 175 Y C 1.832 177.839 175.900 0.179 0.000 1.166 175 Y CA 2.240 60.522 58.100 0.303 0.000 1.181 175 Y CB -0.831 37.608 38.460 -0.035 0.000 0.976 175 Y HN 0.167 nan 8.280 nan 0.000 0.520 176 Y N -0.931 119.529 120.300 0.267 0.000 2.314 176 Y HA -0.074 4.482 4.550 0.010 0.000 0.294 176 Y C 2.699 178.809 175.900 0.350 0.000 1.119 176 Y CA 1.536 59.807 58.100 0.285 0.000 1.179 176 Y CB -0.616 38.127 38.460 0.472 0.000 1.025 176 Y HN 0.202 nan 8.280 nan 0.000 0.541 177 T N -3.202 111.658 114.554 0.511 0.000 3.100 177 T HA -0.148 4.207 4.350 0.009 0.000 0.253 177 T C 1.631 176.510 174.700 0.297 0.000 1.118 177 T CA 0.248 62.646 62.100 0.497 0.000 1.058 177 T CB -0.819 68.499 68.868 0.749 0.000 0.953 177 T HN 0.360 nan 8.240 nan 0.000 0.515 178 Y N 2.991 123.197 120.300 -0.157 0.000 2.139 178 Y HA -0.274 4.280 4.550 0.007 0.000 0.282 178 Y C 1.703 177.508 175.900 -0.159 0.000 1.179 178 Y CA 1.752 59.552 58.100 -0.499 0.000 1.161 178 Y CB -0.899 36.782 38.460 -1.299 0.000 0.970 178 Y HN 0.464 nan 8.280 nan 0.000 0.511 179 F N -1.826 117.949 119.950 -0.292 0.000 2.269 179 F HA -0.124 4.408 4.527 0.007 0.000 0.301 179 F C 1.552 177.196 175.800 -0.260 0.000 1.082 179 F CA 0.891 58.697 58.000 -0.323 0.000 1.360 179 F CB -1.047 37.832 39.000 -0.202 0.000 1.041 179 F HN 0.025 nan 8.300 nan 0.000 0.512 180 L N 0.064 120.688 121.223 -0.998 0.000 2.056 180 L HA -0.100 4.246 4.340 0.009 0.000 0.207 180 L C 2.243 178.849 176.870 -0.439 0.000 1.078 180 L CA 1.572 55.943 54.840 -0.781 0.000 0.749 180 L CB -1.505 40.191 42.059 -0.606 0.000 0.901 180 L HN 0.158 nan 8.230 nan 0.000 0.433 181 F N -0.570 119.176 119.950 -0.341 0.000 2.113 181 F HA -0.134 4.398 4.527 0.008 0.000 0.297 181 F C 2.482 178.085 175.800 -0.328 0.000 1.103 181 F CA 1.191 59.057 58.000 -0.224 0.000 1.248 181 F CB -1.103 37.880 39.000 -0.028 0.000 0.999 181 F HN 0.054 nan 8.300 nan 0.000 0.475 182 A N 0.113 122.694 122.820 -0.397 0.000 1.940 182 A HA -0.109 4.216 4.320 0.009 0.000 0.219 182 A C 2.381 179.842 177.584 -0.205 0.000 1.176 182 A CA 1.739 53.537 52.037 -0.399 0.000 0.631 182 A CB -1.329 17.279 19.000 -0.654 0.000 0.814 182 A HN 0.316 nan 8.150 nan 0.000 0.446 183 A N -0.601 122.089 122.820 -0.216 0.000 2.019 183 A HA -0.125 4.200 4.320 0.009 0.000 0.219 183 A C 1.880 179.385 177.584 -0.132 0.000 1.164 183 A CA 1.689 53.630 52.037 -0.160 0.000 0.644 183 A CB -0.221 18.652 19.000 -0.211 0.000 0.805 183 A HN 0.339 nan 8.150 nan 0.000 0.449 184 K N -1.508 118.805 120.400 -0.144 0.000 2.404 184 K HA 0.188 4.513 4.320 0.009 0.000 0.194 184 K C 1.098 177.662 176.600 -0.061 0.000 1.023 184 K CA 0.762 56.983 56.287 -0.109 0.000 1.094 184 K CB 0.063 32.479 32.500 -0.140 0.000 0.841 184 K HN 0.801 nan 8.250 nan 0.000 0.523 185 G N 0.882 109.653 108.800 -0.049 0.000 2.159 185 G HA2 -0.242 3.723 3.960 0.009 0.000 0.227 185 G HA3 -0.242 3.723 3.960 0.009 0.000 0.227 185 G C 0.268 175.179 174.900 0.018 0.000 0.986 185 G CA 0.085 45.178 45.100 -0.012 0.000 0.651 185 G HN 0.501 nan 8.290 nan 0.000 0.523 186 A N -0.270 122.567 122.820 0.029 0.000 2.322 186 A HA 0.987 5.312 4.320 0.009 0.000 0.269 186 A C 0.577 178.236 177.584 0.125 0.000 1.094 186 A CA 0.924 53.020 52.037 0.100 0.000 0.807 186 A CB 1.096 20.218 19.000 0.203 0.000 1.047 186 A HN 2.164 nan 8.150 nan 0.000 0.487 187 A N 1.053 123.967 122.820 0.157 0.000 2.515 187 A HA 0.576 4.901 4.320 0.009 0.000 0.298 187 A C 0.675 178.347 177.584 0.147 0.000 1.059 187 A CA -0.212 51.953 52.037 0.213 0.000 0.698 187 A CB 0.639 19.747 19.000 0.180 0.000 1.289 187 A HN 1.072 nan 8.150 nan 0.000 0.404 188 V N 0.262 120.273 119.914 0.161 0.000 2.261 188 V HA -0.073 4.052 4.120 0.009 0.000 0.246 188 V C 0.441 176.224 176.094 -0.519 0.000 1.047 188 V CA 1.740 63.924 62.300 -0.194 0.000 1.015 188 V CB -0.858 30.844 31.823 -0.200 0.000 0.642 188 V HN 0.630 nan 8.190 nan 0.000 0.446 189 F N -0.846 119.160 119.950 0.093 0.000 2.532 189 F HA 0.495 5.028 4.527 0.010 0.000 0.321 189 F C 0.346 176.191 175.800 0.076 0.000 1.089 189 F CA -1.146 56.891 58.000 0.061 0.000 0.926 189 F CB 1.255 40.282 39.000 0.046 0.000 1.168 189 F HN -0.214 nan 8.300 nan 0.000 0.459 190 K N 1.182 121.726 120.400 0.240 0.000 2.414 190 K HA 0.132 4.457 4.320 0.009 0.000 0.272 190 K C -0.472 176.218 176.600 0.150 0.000 0.993 190 K CA -0.105 56.276 56.287 0.157 0.000 0.964 190 K CB 0.595 33.164 32.500 0.115 0.000 0.925 190 K HN 0.474 nan 8.250 nan 0.000 0.487 191 E N 2.268 122.538 120.200 0.118 0.000 2.151 191 E HA 0.109 4.464 4.350 0.009 0.000 0.275 191 E C -1.490 175.153 176.600 0.072 0.000 0.936 191 E CA -0.534 55.926 56.400 0.101 0.000 0.777 191 E CB 1.255 31.018 29.700 0.105 0.000 1.108 191 E HN 0.349 nan 8.360 nan 0.000 0.401 192 Q N 3.915 123.751 119.800 0.060 0.000 3.345 192 Q HA 0.233 4.578 4.340 0.009 0.000 0.204 192 Q C -1.828 174.193 176.000 0.035 0.000 0.847 192 Q CA -0.213 55.616 55.803 0.044 0.000 0.780 192 Q CB 0.450 29.211 28.738 0.039 0.000 1.426 192 Q HN 0.624 nan 8.270 nan 0.000 0.460 193 D N 2.412 122.833 120.400 0.035 0.000 3.508 193 D HA 0.039 4.685 4.640 0.009 0.000 0.232 193 D C -0.176 176.139 176.300 0.025 0.000 1.131 193 D CA 2.576 56.592 54.000 0.028 0.000 1.040 193 D CB -0.877 39.936 40.800 0.020 0.000 0.879 193 D HN 1.090 nan 8.370 nan 0.000 0.407 194 G N 1.130 109.948 108.800 0.031 0.000 2.576 194 G HA2 0.102 4.067 3.960 0.009 0.000 0.686 194 G HA3 0.102 4.067 3.960 0.009 0.000 0.686 194 G C 0.511 175.433 174.900 0.036 0.000 1.242 194 G CA 0.351 45.467 45.100 0.026 0.000 0.819 194 G HN 0.624 nan 8.290 nan 0.000 0.655 195 T N 0.085 114.660 114.554 0.036 0.000 3.043 195 T HA 0.163 4.518 4.350 0.009 0.000 0.263 195 T C 1.530 176.229 174.700 -0.002 0.000 1.094 195 T CA 0.904 63.032 62.100 0.047 0.000 1.127 195 T CB -0.416 68.494 68.868 0.070 0.000 0.905 195 T HN 0.544 nan 8.240 nan 0.000 0.490 196 L N 3.193 124.403 121.223 -0.022 0.000 2.638 196 L HA 0.209 4.554 4.340 0.009 0.000 0.273 196 L C 0.119 176.939 176.870 -0.084 0.000 1.147 196 L CA 0.063 54.866 54.840 -0.062 0.000 0.941 196 L CB 0.102 42.129 42.059 -0.052 0.000 1.251 196 L HN 0.271 nan 8.230 nan 0.000 0.479 197 D N 6.251 126.544 120.400 -0.179 0.000 2.425 197 D HA 0.219 4.864 4.640 0.009 0.000 0.240 197 D C -1.649 174.537 176.300 -0.190 0.000 1.080 197 D CA -1.684 52.217 54.000 -0.166 0.000 0.836 197 D CB 2.378 43.076 40.800 -0.169 0.000 1.125 197 D HN 0.186 nan 8.370 nan 0.000 0.525 198 P HA -0.134 nan 4.420 nan 0.000 0.213 198 P C 0.551 177.827 177.300 -0.040 0.000 1.176 198 P CA 1.425 64.494 63.100 -0.051 0.000 0.919 198 P CB 0.436 32.127 31.700 -0.015 0.000 0.791 199 N N -2.569 116.138 118.700 0.013 0.000 2.297 199 N HA -0.016 4.729 4.740 0.009 0.000 0.244 199 N C -0.741 174.858 175.510 0.150 0.000 1.412 199 N CA 0.026 53.123 53.050 0.078 0.000 0.837 199 N CB 0.141 38.661 38.487 0.055 0.000 1.336 199 N HN -0.185 nan 8.380 nan 0.000 0.508 200 E N 1.463 121.762 120.200 0.166 0.000 1.842 200 E HA 0.119 4.475 4.350 0.009 0.000 0.278 200 E C 0.100 176.846 176.600 0.243 0.000 1.171 200 E CA -0.023 56.476 56.400 0.164 0.000 1.127 200 E CB 0.057 29.832 29.700 0.125 0.000 1.100 200 E HN 0.477 nan 8.360 nan 0.000 0.456 201 I N 0.481 121.157 120.570 0.176 0.000 2.618 201 I HA 0.031 4.206 4.170 0.009 0.000 0.284 201 I C 1.505 177.612 176.117 -0.016 0.000 1.146 201 I CA 0.323 61.628 61.300 0.009 0.000 1.425 201 I CB 0.819 38.778 38.000 -0.068 0.000 1.383 201 I HN 0.353 nan 8.210 nan 0.000 0.562 202 G N 6.056 114.820 108.800 -0.060 0.000 3.575 202 G HA2 0.253 4.218 3.960 0.009 0.000 0.273 202 G HA3 0.253 4.218 3.960 0.009 0.000 0.273 202 G C 0.878 175.763 174.900 -0.024 0.000 1.053 202 G CA -0.250 44.844 45.100 -0.010 0.000 0.803 202 G HN 0.578 nan 8.290 nan 0.000 0.528 203 L N 0.469 121.636 121.223 -0.093 0.000 2.599 203 L HA 0.140 4.485 4.340 0.009 0.000 0.230 203 L C 1.753 178.602 176.870 -0.035 0.000 1.141 203 L CA 0.627 55.401 54.840 -0.109 0.000 0.877 203 L CB -0.026 41.863 42.059 -0.283 0.000 1.009 203 L HN 0.505 nan 8.230 nan 0.000 0.447 204 N N -1.909 116.782 118.700 -0.015 0.000 2.299 204 N HA 0.024 4.769 4.740 0.009 0.000 0.246 204 N C 0.315 175.834 175.510 0.015 0.000 1.254 204 N CA -0.342 52.712 53.050 0.006 0.000 0.879 204 N CB 0.558 39.041 38.487 -0.008 0.000 1.214 204 N HN 0.063 nan 8.380 nan 0.000 0.510 205 S N 0.093 115.808 115.700 0.025 0.000 2.584 205 S HA 0.208 4.683 4.470 0.009 0.000 0.270 205 S C -1.109 173.503 174.600 0.020 0.000 1.346 205 S CA -0.894 57.321 58.200 0.024 0.000 1.018 205 S CB 0.895 64.115 63.200 0.033 0.000 0.899 205 S HN 0.006 nan 8.310 nan 0.000 0.542 206 P HA -0.228 nan 4.420 nan 0.000 0.216 206 P C 1.421 178.714 177.300 -0.011 0.000 1.154 206 P CA 1.682 64.780 63.100 -0.003 0.000 0.865 206 P CB -0.160 31.537 31.700 -0.005 0.000 0.789 207 E N 0.181 120.379 120.200 -0.002 0.000 2.150 207 E HA -0.115 4.240 4.350 0.009 0.000 0.193 207 E C 2.024 178.617 176.600 -0.011 0.000 0.985 207 E CA 1.414 57.805 56.400 -0.015 0.000 0.814 207 E CB -1.226 28.473 29.700 -0.002 0.000 0.752 207 E HN 0.210 nan 8.360 nan 0.000 0.466 208 A N 1.708 124.561 122.820 0.055 0.000 1.969 208 A HA -0.035 4.290 4.320 0.009 0.000 0.218 208 A C 2.568 180.171 177.584 0.032 0.000 1.169 208 A CA 1.168 53.304 52.037 0.165 0.000 0.635 208 A CB -0.575 18.554 19.000 0.216 0.000 0.810 208 A HN 0.145 nan 8.150 nan 0.000 0.445 209 V N -0.040 119.869 119.914 -0.010 0.000 2.427 209 V HA -0.292 3.833 4.120 0.009 0.000 0.248 209 V C 2.572 178.591 176.094 -0.126 0.000 1.051 209 V CA 2.073 64.343 62.300 -0.049 0.000 1.048 209 V CB -0.906 30.902 31.823 -0.026 0.000 0.666 209 V HN 0.622 nan 8.190 nan 0.000 0.456 210 Q N 0.200 119.921 119.800 -0.131 0.000 2.096 210 Q HA -0.175 4.170 4.340 0.009 0.000 0.204 210 Q C 2.409 178.238 176.000 -0.284 0.000 0.982 210 Q CA 1.823 57.528 55.803 -0.163 0.000 0.850 210 Q CB -0.581 28.080 28.738 -0.129 0.000 0.901 210 Q HN 0.721 nan 8.270 nan 0.000 0.422 211 G N 0.795 109.319 108.800 -0.460 0.000 2.418 211 G HA2 -0.287 3.678 3.960 0.009 0.000 0.217 211 G HA3 -0.287 3.678 3.960 0.009 0.000 0.217 211 G C 1.360 175.686 174.900 -0.958 0.000 1.158 211 G CA 1.015 45.580 45.100 -0.891 0.000 0.771 211 G HN 0.219 nan 8.290 nan 0.000 0.545 212 M N 1.007 120.137 119.600 -0.784 0.000 2.319 212 M HA 0.131 4.616 4.480 0.009 0.000 0.265 212 M C 1.960 178.175 176.300 -0.141 0.000 1.068 212 M CA 0.942 56.034 55.300 -0.346 0.000 1.118 212 M CB -0.546 31.993 32.600 -0.103 0.000 1.395 212 M HN 0.118 nan 8.290 nan 0.000 0.435 213 N N 0.450 119.064 118.700 -0.145 0.000 2.104 213 N HA -0.163 4.582 4.740 0.009 0.000 0.190 213 N C 1.554 177.045 175.510 -0.031 0.000 1.024 213 N CA 1.491 54.500 53.050 -0.068 0.000 0.853 213 N CB -0.240 38.197 38.487 -0.085 0.000 1.008 213 N HN 0.408 nan 8.380 nan 0.000 0.424 214 E N 0.105 120.258 120.200 -0.078 0.000 2.106 214 E HA -0.064 4.291 4.350 0.009 0.000 0.192 214 E C 2.099 178.864 176.600 0.275 0.000 0.984 214 E CA 0.459 56.867 56.400 0.013 0.000 0.806 214 E CB -0.353 29.310 29.700 -0.062 0.000 0.750 214 E HN 0.152 nan 8.360 nan 0.000 0.458 215 V N 1.565 121.624 119.914 0.243 0.000 2.287 215 V HA -0.296 3.829 4.120 0.009 0.000 0.248 215 V C 2.688 179.109 176.094 0.545 0.000 1.053 215 V CA 2.131 64.700 62.300 0.447 0.000 1.027 215 V CB -0.597 31.434 31.823 0.347 0.000 0.646 215 V HN 0.295 nan 8.190 nan 0.000 0.447 216 Q N 0.060 120.068 119.800 0.347 0.000 2.112 216 Q HA -0.290 4.056 4.340 0.009 0.000 0.206 216 Q C 2.307 178.536 176.000 0.381 0.000 0.987 216 Q CA 2.031 58.037 55.803 0.339 0.000 0.858 216 Q CB -0.111 28.727 28.738 0.166 0.000 0.905 216 Q HN 0.614 nan 8.270 nan 0.000 0.420 217 K N -0.660 119.914 120.400 0.289 0.000 2.152 217 K HA -0.190 4.135 4.320 0.009 0.000 0.206 217 K C 1.609 178.456 176.600 0.412 0.000 1.048 217 K CA 1.562 58.006 56.287 0.261 0.000 0.933 217 K CB -0.216 32.286 32.500 0.004 0.000 0.721 217 K HN 0.374 nan 8.250 nan 0.000 0.447 218 W N -0.179 121.359 121.300 0.397 0.000 2.392 218 W HA -0.089 4.576 4.660 0.008 0.000 0.279 218 W C 1.543 177.974 176.519 -0.148 0.000 1.225 218 W CA 0.749 58.192 57.345 0.163 0.000 1.233 218 W CB -0.151 29.311 29.460 0.003 0.000 1.122 218 W HN -0.006 nan 8.180 nan 0.000 0.561 219 F N -1.746 118.403 119.950 0.331 0.000 2.530 219 F HA 0.005 4.537 4.527 0.008 0.000 0.292 219 F C 2.212 178.098 175.800 0.144 0.000 1.109 219 F CA 1.166 59.287 58.000 0.201 0.000 1.450 219 F CB -0.795 38.303 39.000 0.163 0.000 1.114 219 F HN -0.348 nan 8.300 nan 0.000 0.560 220 T N -1.065 113.670 114.554 0.302 0.000 2.866 220 T HA -0.038 4.317 4.350 0.009 0.000 0.250 220 T C 1.611 176.384 174.700 0.121 0.000 1.033 220 T CA 1.101 63.315 62.100 0.189 0.000 1.145 220 T CB -0.021 68.945 68.868 0.164 0.000 0.866 220 T HN -0.011 nan 8.240 nan 0.000 0.434 221 E N 1.251 121.524 120.200 0.121 0.000 2.057 221 E HA 0.304 4.660 4.350 0.009 0.000 0.190 221 E C 2.089 178.605 176.600 -0.140 0.000 0.969 221 E CA 0.750 57.169 56.400 0.032 0.000 0.812 221 E CB -0.261 29.538 29.700 0.165 0.000 0.777 221 E HN 0.363 nan 8.360 nan 0.000 0.455 222 A N 0.078 122.733 122.820 -0.273 0.000 2.238 222 A HA 0.086 4.411 4.320 0.009 0.000 0.208 222 A C 0.211 177.753 177.584 -0.070 0.000 1.177 222 A CA 0.282 52.097 52.037 -0.369 0.000 0.804 222 A CB -0.357 18.237 19.000 -0.677 0.000 0.823 222 A HN 0.221 nan 8.150 nan 0.000 0.482 223 R N -1.248 119.260 120.500 0.014 0.000 3.336 223 R HA -0.140 4.205 4.340 0.009 0.000 0.260 223 R C -0.887 175.505 176.300 0.153 0.000 1.032 223 R CA 0.356 56.511 56.100 0.092 0.000 0.693 223 R CB -2.094 28.242 30.300 0.059 0.000 1.134 223 R HN 0.524 nan 8.270 nan 0.000 0.433 224 L N 1.097 122.358 121.223 0.064 0.000 2.397 224 L HA 0.247 4.593 4.340 0.009 0.000 0.271 224 L C -1.462 175.493 176.870 0.141 0.000 1.148 224 L CA -1.846 52.974 54.840 -0.033 0.000 0.825 224 L CB 0.344 42.119 42.059 -0.473 0.000 1.117 224 L HN -0.132 nan 8.230 nan 0.000 0.456 225 P HA -0.036 nan 4.420 nan 0.000 0.266 225 P C -0.778 176.686 177.300 0.273 0.000 1.193 225 P CA -0.088 63.118 63.100 0.177 0.000 0.770 225 P CB 0.350 32.094 31.700 0.074 0.000 0.836 226 Q N 1.098 121.019 119.800 0.202 0.000 2.306 226 Q HA 0.169 4.515 4.340 0.009 0.000 0.241 226 Q C 0.384 176.435 176.000 0.085 0.000 0.948 226 Q CA 0.099 55.984 55.803 0.137 0.000 0.886 226 Q CB 0.397 29.181 28.738 0.077 0.000 1.227 226 Q HN 0.708 nan 8.270 nan 0.000 0.457 227 S N -0.153 115.567 115.700 0.033 0.000 3.405 227 S HA -0.207 4.268 4.470 0.009 0.000 0.373 227 S C -0.006 174.612 174.600 0.030 0.000 0.939 227 S CA 0.166 58.374 58.200 0.012 0.000 1.295 227 S CB -2.060 61.139 63.200 -0.002 0.000 0.919 227 S HN 0.518 nan 8.310 nan 0.000 0.535 228 L N 1.590 122.845 121.223 0.054 0.000 2.436 228 L HA 0.538 4.883 4.340 0.009 0.000 0.265 228 L C 0.782 177.646 176.870 -0.010 0.000 1.168 228 L CA 0.097 54.949 54.840 0.020 0.000 0.815 228 L CB 0.651 42.715 42.059 0.008 0.000 1.109 228 L HN 0.747 nan 8.230 nan 0.000 0.462 229 K N 1.031 121.415 120.400 -0.026 0.000 2.533 229 K HA 0.607 4.933 4.320 0.009 0.000 0.272 229 K C 0.176 176.760 176.600 -0.028 0.000 0.985 229 K CA -0.432 55.838 56.287 -0.027 0.000 0.876 229 K CB 1.435 33.927 32.500 -0.014 0.000 1.452 229 K HN 0.373 nan 8.250 nan 0.000 0.439 230 A N 0.908 123.720 122.820 -0.014 0.000 1.927 230 A HA -0.244 4.081 4.320 0.009 0.000 0.220 230 A C 1.403 179.021 177.584 0.056 0.000 1.185 230 A CA 2.328 54.381 52.037 0.027 0.000 0.639 230 A CB -0.947 18.087 19.000 0.056 0.000 0.820 230 A HN 0.845 nan 8.150 nan 0.000 0.451 231 D N -0.808 119.617 120.400 0.042 0.000 2.178 231 D HA -0.080 4.565 4.640 0.009 0.000 0.201 231 D C 2.037 178.373 176.300 0.061 0.000 0.980 231 D CA 1.752 55.787 54.000 0.057 0.000 0.842 231 D CB -0.552 40.271 40.800 0.038 0.000 0.948 231 D HN 0.476 nan 8.370 nan 0.000 0.472 232 T N 0.214 114.789 114.554 0.034 0.000 2.737 232 T HA -0.068 4.287 4.350 0.009 0.000 0.265 232 T C 2.297 177.010 174.700 0.022 0.000 1.038 232 T CA 0.727 62.840 62.100 0.022 0.000 1.144 232 T CB -0.344 68.520 68.868 -0.006 0.000 0.866 232 T HN -0.031 nan 8.240 nan 0.000 0.434 233 V N 2.769 122.690 119.914 0.011 0.000 2.261 233 V HA -0.200 3.925 4.120 0.009 0.000 0.246 233 V C 2.490 178.665 176.094 0.134 0.000 1.047 233 V CA 1.633 63.948 62.300 0.026 0.000 1.015 233 V CB -0.665 31.159 31.823 0.002 0.000 0.642 233 V HN 0.432 nan 8.190 nan 0.000 0.446 234 N N 0.934 119.753 118.700 0.199 0.000 2.084 234 N HA -0.118 4.627 4.740 0.009 0.000 0.190 234 N C 1.935 177.616 175.510 0.285 0.000 1.030 234 N CA 1.752 55.013 53.050 0.351 0.000 0.849 234 N CB -0.902 37.785 38.487 0.333 0.000 1.012 234 N HN 0.516 nan 8.380 nan 0.000 0.423 235 G N 1.261 110.170 108.800 0.181 0.000 2.446 235 G HA2 -0.185 3.780 3.960 0.009 0.000 0.217 235 G HA3 -0.185 3.780 3.960 0.009 0.000 0.217 235 G C 1.494 176.467 174.900 0.122 0.000 1.168 235 G CA 0.546 45.728 45.100 0.137 0.000 0.771 235 G HN 0.157 nan 8.290 nan 0.000 0.551 236 L N -0.722 120.574 121.223 0.123 0.000 2.156 236 L HA 0.199 4.544 4.340 0.009 0.000 0.208 236 L C 2.351 179.296 176.870 0.125 0.000 1.095 236 L CA 0.820 55.733 54.840 0.122 0.000 0.770 236 L CB -0.831 41.304 42.059 0.127 0.000 0.914 236 L HN 0.256 nan 8.230 nan 0.000 0.439 237 F N 0.498 120.428 119.950 -0.032 0.000 2.128 237 F HA -0.164 4.368 4.527 0.010 0.000 0.295 237 F C 2.343 178.052 175.800 -0.151 0.000 1.100 237 F CA 1.483 59.397 58.000 -0.144 0.000 1.260 237 F CB -0.098 38.691 39.000 -0.353 0.000 1.009 237 F HN -0.061 nan 8.300 nan 0.000 0.476 238 K N -0.199 120.210 120.400 0.016 0.000 2.209 238 K HA -0.126 4.199 4.320 0.009 0.000 0.204 238 K C 2.066 178.635 176.600 -0.052 0.000 1.048 238 K CA 1.404 57.691 56.287 0.000 0.000 0.940 238 K CB -0.375 32.220 32.500 0.159 0.000 0.729 238 K HN 0.369 nan 8.250 nan 0.000 0.451 239 S N -0.517 115.164 115.700 -0.031 0.000 2.561 239 S HA 0.057 4.532 4.470 0.009 0.000 0.225 239 S C 1.372 175.931 174.600 -0.069 0.000 0.977 239 S CA 0.500 58.684 58.200 -0.026 0.000 0.926 239 S CB 0.141 63.350 63.200 0.016 0.000 0.769 239 S HN 0.425 nan 8.310 nan 0.000 0.533 240 G N 1.293 110.001 108.800 -0.154 0.000 2.143 240 G HA2 -0.262 3.703 3.960 0.009 0.000 0.249 240 G HA3 -0.262 3.703 3.960 0.009 0.000 0.249 240 G C 0.570 175.409 174.900 -0.101 0.000 0.981 240 G CA 0.439 45.431 45.100 -0.180 0.000 0.665 240 G HN 0.563 nan 8.290 nan 0.000 0.528 241 K N -0.761 119.615 120.400 -0.041 0.000 2.367 241 K HA 0.402 4.727 4.320 0.009 0.000 0.194 241 K C 0.421 177.087 176.600 0.111 0.000 1.027 241 K CA 0.466 56.776 56.287 0.038 0.000 1.075 241 K CB 1.025 33.575 32.500 0.083 0.000 0.845 241 K HN 0.284 nan 8.250 nan 0.000 0.529 242 V N 0.657 120.630 119.914 0.098 0.000 2.531 242 V HA 0.254 4.379 4.120 0.009 0.000 0.301 242 V C 0.594 176.829 176.094 0.235 0.000 1.034 242 V CA -0.559 61.886 62.300 0.241 0.000 0.865 242 V CB 1.484 33.520 31.823 0.355 0.000 0.995 242 V HN 0.100 nan 8.190 nan 0.000 0.424 243 A N 3.847 126.840 122.820 0.289 0.000 1.897 243 A HA 0.597 4.922 4.320 0.009 0.000 0.215 243 A C 1.084 178.918 177.584 0.418 0.000 1.181 243 A CA 1.367 53.590 52.037 0.311 0.000 0.620 243 A CB 0.017 19.245 19.000 0.380 0.000 0.821 243 A HN 1.330 nan 8.150 nan 0.000 0.443 244 A N -1.202 121.859 122.820 0.401 0.000 2.549 244 A HA 0.614 4.939 4.320 0.009 0.000 0.297 244 A C -0.522 177.168 177.584 0.176 0.000 1.061 244 A CA 0.075 52.295 52.037 0.304 0.000 0.690 244 A CB 1.154 20.271 19.000 0.194 0.000 1.287 244 A HN 1.407 nan 8.150 nan 0.000 0.402 245 V N -0.884 119.010 119.914 -0.034 0.000 3.126 245 V HA 0.822 4.947 4.120 0.009 0.000 0.314 245 V C -0.691 175.370 176.094 -0.054 0.000 1.138 245 V CA -0.960 61.303 62.300 -0.062 0.000 1.034 245 V CB 1.791 33.471 31.823 -0.238 0.000 1.075 245 V HN 0.733 nan 8.190 nan 0.000 0.442 246 I N 3.137 123.706 120.570 -0.003 0.000 2.328 246 I HA 0.613 4.788 4.170 0.009 0.000 0.287 246 I C -0.229 176.024 176.117 0.228 0.000 1.012 246 I CA 0.085 61.372 61.300 -0.022 0.000 1.195 246 I CB 1.033 38.856 38.000 -0.296 0.000 1.350 246 I HN 0.792 nan 8.210 nan 0.000 0.464 247 N N 3.315 122.114 118.700 0.166 0.000 3.106 247 N HA 0.592 5.337 4.740 0.009 0.000 0.253 247 N C -0.801 174.613 175.510 -0.159 0.000 1.506 247 N CA -0.387 52.781 53.050 0.196 0.000 0.876 247 N CB 2.155 40.742 38.487 0.166 0.000 1.452 247 N HN 0.560 nan 8.380 nan 0.000 0.542 248 G N -0.292 107.906 108.800 -1.003 0.000 2.601 248 G HA2 0.475 4.440 3.960 0.009 0.000 0.317 248 G HA3 0.475 4.440 3.960 0.009 0.000 0.317 248 G C -1.978 171.835 174.900 -1.812 0.000 1.246 248 G CA -1.177 42.866 45.100 -1.762 0.000 1.012 248 G HN 0.385 nan 8.290 nan 0.000 0.494 249 P HA -0.068 nan 4.420 nan 0.000 0.222 249 P C 1.252 178.162 177.300 -0.650 0.000 1.147 249 P CA 1.084 63.364 63.100 -1.366 0.000 0.790 249 P CB 0.002 31.120 31.700 -0.970 0.000 0.780 250 W N -0.322 120.789 121.300 -0.316 0.000 2.468 250 W HA 0.147 4.811 4.660 0.007 0.000 0.262 250 W C 1.616 177.993 176.519 -0.238 0.000 1.241 250 W CA 0.812 58.023 57.345 -0.223 0.000 1.232 250 W CB -1.737 27.618 29.460 -0.176 0.000 1.124 250 W HN -0.117 nan 8.180 nan 0.000 0.597 251 A N 0.621 123.132 122.820 -0.515 0.000 2.195 251 A HA 0.120 4.445 4.320 0.009 0.000 0.210 251 A C 1.861 179.041 177.584 -0.672 0.000 1.165 251 A CA 0.528 52.207 52.037 -0.597 0.000 0.806 251 A CB -0.432 18.062 19.000 -0.844 0.000 0.847 251 A HN 0.235 nan 8.150 nan 0.000 0.482 252 I N 0.355 120.708 120.570 -0.361 0.000 2.179 252 I HA -0.186 3.989 4.170 0.009 0.000 0.242 252 I C 2.034 178.114 176.117 -0.061 0.000 1.088 252 I CA 1.368 62.590 61.300 -0.130 0.000 1.357 252 I CB -0.876 37.112 38.000 -0.020 0.000 1.051 252 I HN 0.220 nan 8.210 nan 0.000 0.409 253 K N 0.457 120.803 120.400 -0.089 0.000 2.097 253 K HA -0.208 4.118 4.320 0.009 0.000 0.206 253 K C 1.785 178.384 176.600 -0.002 0.000 1.049 253 K CA 1.362 57.624 56.287 -0.042 0.000 0.933 253 K CB -0.599 31.867 32.500 -0.056 0.000 0.717 253 K HN 0.302 nan 8.250 nan 0.000 0.442 254 D N -0.031 120.347 120.400 -0.037 0.000 2.097 254 D HA -0.164 4.481 4.640 0.009 0.000 0.195 254 D C 1.788 178.198 176.300 0.183 0.000 0.989 254 D CA 1.113 55.130 54.000 0.028 0.000 0.827 254 D CB 0.016 40.795 40.800 -0.035 0.000 0.966 254 D HN 0.091 nan 8.370 nan 0.000 0.456 255 Y N 0.960 121.328 120.300 0.114 0.000 2.200 255 Y HA -0.030 4.525 4.550 0.009 0.000 0.290 255 Y C 2.557 178.515 175.900 0.097 0.000 1.137 255 Y CA 0.805 59.003 58.100 0.165 0.000 1.163 255 Y CB -0.961 37.662 38.460 0.271 0.000 0.988 255 Y HN 0.173 nan 8.280 nan 0.000 0.518 256 Q N -0.665 119.272 119.800 0.228 0.000 2.119 256 Q HA -0.089 4.256 4.340 0.009 0.000 0.201 256 Q C 2.403 178.453 176.000 0.083 0.000 0.972 256 Q CA 1.218 57.094 55.803 0.122 0.000 0.847 256 Q CB -0.270 28.514 28.738 0.077 0.000 0.903 256 Q HN 0.442 nan 8.270 nan 0.000 0.433 257 A N 0.594 123.463 122.820 0.083 0.000 2.119 257 A HA 0.076 4.402 4.320 0.009 0.000 0.217 257 A C 1.959 179.582 177.584 0.064 0.000 1.153 257 A CA 1.131 53.204 52.037 0.060 0.000 0.692 257 A CB -0.207 18.824 19.000 0.051 0.000 0.799 257 A HN 0.326 nan 8.150 nan 0.000 0.458 258 A N -1.680 121.195 122.820 0.092 0.000 2.278 258 A HA 0.437 4.762 4.320 0.009 0.000 0.212 258 A C 1.679 179.282 177.584 0.030 0.000 1.213 258 A CA 1.015 53.095 52.037 0.072 0.000 0.840 258 A CB -0.855 18.212 19.000 0.111 0.000 0.866 258 A HN 1.738 nan 8.150 nan 0.000 0.489 259 G N -0.571 108.248 108.800 0.032 0.000 2.159 259 G HA2 -0.200 3.766 3.960 0.009 0.000 0.256 259 G HA3 -0.200 3.766 3.960 0.009 0.000 0.256 259 G C 0.040 174.929 174.900 -0.018 0.000 0.977 259 G CA 0.160 45.264 45.100 0.006 0.000 0.652 259 G HN 0.363 nan 8.290 nan 0.000 0.531 260 I N 1.470 122.030 120.570 -0.018 0.000 2.452 260 I HA 0.087 4.262 4.170 0.009 0.000 0.287 260 I C 0.924 177.030 176.117 -0.017 0.000 1.079 260 I CA -0.640 60.615 61.300 -0.074 0.000 1.387 260 I CB 0.430 38.330 38.000 -0.165 0.000 1.404 260 I HN 0.299 nan 8.210 nan 0.000 0.522 261 N N 6.732 125.406 118.700 -0.043 0.000 2.434 261 N HA 0.173 4.918 4.740 0.009 0.000 0.273 261 N C -0.338 175.139 175.510 -0.056 0.000 1.210 261 N CA -0.376 52.655 53.050 -0.033 0.000 0.992 261 N CB 0.508 38.976 38.487 -0.033 0.000 1.355 261 N HN 0.490 nan 8.380 nan 0.000 0.495 262 V N 1.264 121.160 119.914 -0.030 0.000 2.546 262 V HA 0.746 4.871 4.120 0.009 0.000 0.284 262 V C 0.795 176.741 176.094 -0.247 0.000 1.050 262 V CA -0.690 61.575 62.300 -0.059 0.000 0.981 262 V CB 1.244 33.131 31.823 0.105 0.000 0.990 262 V HN 0.427 nan 8.190 nan 0.000 0.474 263 G N 2.842 111.270 108.800 -0.620 0.000 2.448 263 G HA2 0.660 4.625 3.960 0.009 0.000 0.324 263 G HA3 0.660 4.625 3.960 0.009 0.000 0.324 263 G C -1.228 173.265 174.900 -0.678 0.000 1.203 263 G CA -0.795 43.775 45.100 -0.882 0.000 0.954 263 G HN 1.011 nan 8.290 nan 0.000 0.480 264 V N 0.452 120.176 119.914 -0.316 0.000 2.577 264 V HA 0.807 4.932 4.120 0.009 0.000 0.303 264 V C 0.107 176.124 176.094 -0.128 0.000 1.042 264 V CA -0.636 61.483 62.300 -0.301 0.000 0.872 264 V CB 1.165 32.572 31.823 -0.692 0.000 0.998 264 V HN 1.226 nan 8.190 nan 0.000 0.423 265 A N 6.542 129.323 122.820 -0.065 0.000 2.454 265 A HA 1.028 5.354 4.320 0.009 0.000 0.302 265 A C -2.987 174.518 177.584 -0.133 0.000 1.079 265 A CA -1.913 50.087 52.037 -0.062 0.000 0.731 265 A CB 2.072 21.069 19.000 -0.006 0.000 1.299 265 A HN 0.565 nan 8.150 nan 0.000 0.413 266 P HA 0.147 nan 4.420 nan 0.000 0.268 266 P C -0.383 176.838 177.300 -0.131 0.000 1.208 266 P CA 0.135 63.166 63.100 -0.116 0.000 0.777 266 P CB 0.317 31.970 31.700 -0.078 0.000 0.875 267 L N 3.197 124.311 121.223 -0.181 0.000 2.490 267 L HA 0.093 4.438 4.340 0.009 0.000 0.274 267 L C -1.475 175.329 176.870 -0.110 0.000 1.201 267 L CA -1.599 53.108 54.840 -0.222 0.000 0.869 267 L CB -0.719 41.058 42.059 -0.471 0.000 1.123 267 L HN 0.268 nan 8.230 nan 0.000 0.484 268 P HA -0.012 nan 4.420 nan 0.000 0.265 268 P C -0.894 176.453 177.300 0.078 0.000 1.193 268 P CA -0.305 62.809 63.100 0.024 0.000 0.765 268 P CB 0.173 31.912 31.700 0.065 0.000 0.823 269 K N 3.301 123.734 120.400 0.056 0.000 2.550 269 K HA 0.082 4.407 4.320 0.009 0.000 0.280 269 K C 0.025 176.700 176.600 0.126 0.000 0.987 269 K CA 0.076 56.402 56.287 0.065 0.000 1.048 269 K CB 0.042 32.566 32.500 0.040 0.000 0.879 269 K HN 0.467 nan 8.250 nan 0.000 0.491 270 I N 2.487 123.115 120.570 0.095 0.000 2.406 270 I HA 0.091 4.267 4.170 0.009 0.000 0.290 270 I C -0.734 175.393 176.117 0.017 0.000 0.999 270 I CA -0.278 61.063 61.300 0.069 0.000 1.124 270 I CB 0.970 38.926 38.000 -0.073 0.000 1.289 270 I HN 0.797 nan 8.210 nan 0.000 0.441 271 D N 5.570 125.990 120.400 0.033 0.000 2.811 271 D HA -0.211 4.434 4.640 0.009 0.000 0.231 271 D C 1.019 177.327 176.300 0.014 0.000 1.157 271 D CA 1.619 55.626 54.000 0.012 0.000 0.716 271 D CB -1.173 39.612 40.800 -0.025 0.000 1.077 271 D HN 1.199 nan 8.370 nan 0.000 0.428 272 G N -0.590 108.229 108.800 0.030 0.000 2.184 272 G HA2 -0.372 3.593 3.960 0.009 0.000 0.264 272 G HA3 -0.372 3.593 3.960 0.009 0.000 0.264 272 G C 0.278 175.188 174.900 0.017 0.000 0.975 272 G CA 1.057 46.171 45.100 0.023 0.000 0.642 272 G HN 0.717 nan 8.290 nan 0.000 0.536 273 K N 0.408 120.816 120.400 0.013 0.000 2.221 273 K HA 0.630 4.955 4.320 0.009 0.000 0.243 273 K C -0.849 175.759 176.600 0.012 0.000 0.968 273 K CA -1.074 55.218 56.287 0.009 0.000 0.846 273 K CB 1.649 34.150 32.500 0.002 0.000 1.141 273 K HN -0.043 nan 8.250 nan 0.000 0.434 274 D N 1.109 121.514 120.400 0.009 0.000 2.525 274 D HA 0.006 4.651 4.640 0.009 0.000 0.235 274 D C -0.033 176.271 176.300 0.008 0.000 1.137 274 D CA 0.391 54.394 54.000 0.004 0.000 0.868 274 D CB 0.760 41.563 40.800 0.005 0.000 1.180 274 D HN 0.669 nan 8.370 nan 0.000 0.465 275 A N 3.318 126.137 122.820 -0.002 0.000 2.492 275 A HA 0.013 4.338 4.320 0.009 0.000 0.254 275 A C 0.473 178.062 177.584 0.008 0.000 1.091 275 A CA -0.102 51.945 52.037 0.017 0.000 0.768 275 A CB 0.235 19.175 19.000 -0.100 0.000 1.028 275 A HN 0.467 nan 8.150 nan 0.000 0.498 276 Q N 2.323 122.141 119.800 0.029 0.000 2.503 276 Q HA 0.212 4.557 4.340 0.009 0.000 0.227 276 Q C 0.173 176.217 176.000 0.073 0.000 1.109 276 Q CA -0.169 55.657 55.803 0.039 0.000 0.922 276 Q CB 0.612 29.362 28.738 0.019 0.000 1.249 276 Q HN 0.908 nan 8.270 nan 0.000 0.530 277 T N -1.341 113.254 114.554 0.068 0.000 2.847 277 T HA 0.418 4.773 4.350 0.009 0.000 0.279 277 T C 0.222 174.976 174.700 0.090 0.000 0.984 277 T CA -0.591 61.539 62.100 0.050 0.000 0.988 277 T CB 0.733 69.577 68.868 -0.039 0.000 1.040 277 T HN 0.236 nan 8.240 nan 0.000 0.528 278 F N 0.345 120.287 119.950 -0.013 0.000 2.471 278 F HA 0.387 4.917 4.527 0.005 0.000 0.353 278 F C 0.627 176.440 175.800 0.022 0.000 1.113 278 F CA -0.908 57.032 58.000 -0.101 0.000 1.262 278 F CB 0.540 39.386 39.000 -0.258 0.000 1.146 278 F HN 0.328 nan 8.300 nan 0.000 0.578 279 I N 2.333 123.106 120.570 0.338 0.000 2.359 279 I HA 0.406 4.581 4.170 0.009 0.000 0.294 279 I C 0.383 176.705 176.117 0.342 0.000 0.987 279 I CA -0.328 61.134 61.300 0.269 0.000 1.225 279 I CB 1.408 39.521 38.000 0.188 0.000 1.366 279 I HN 0.573 nan 8.210 nan 0.000 0.466 280 G N 5.253 114.243 108.800 0.316 0.000 2.415 280 G HA2 0.631 4.596 3.960 0.009 0.000 0.327 280 G HA3 0.631 4.596 3.960 0.009 0.000 0.327 280 G C -1.087 173.957 174.900 0.239 0.000 1.182 280 G CA -0.387 44.912 45.100 0.332 0.000 0.924 280 G HN 0.339 nan 8.290 nan 0.000 0.470 281 V N 2.211 122.325 119.914 0.333 0.000 2.448 281 V HA 0.415 4.540 4.120 0.009 0.000 0.295 281 V C -0.122 176.020 176.094 0.081 0.000 1.025 281 V CA -0.898 61.456 62.300 0.090 0.000 0.859 281 V CB 1.601 33.365 31.823 -0.098 0.000 0.988 281 V HN 0.665 nan 8.190 nan 0.000 0.431 282 K N 3.339 123.698 120.400 -0.068 0.000 2.265 282 K HA 0.696 5.021 4.320 0.009 0.000 0.267 282 K C 0.214 176.587 176.600 -0.378 0.000 0.994 282 K CA -0.252 55.911 56.287 -0.207 0.000 0.860 282 K CB 2.094 34.446 32.500 -0.247 0.000 1.099 282 K HN 0.888 nan 8.250 nan 0.000 0.448 283 G N 1.931 110.389 108.800 -0.570 0.000 2.600 283 G HA2 0.437 4.402 3.960 0.009 0.000 0.303 283 G HA3 0.437 4.402 3.960 0.009 0.000 0.303 283 G C -1.544 172.689 174.900 -1.112 0.000 1.253 283 G CA -0.864 43.796 45.100 -0.732 0.000 0.974 283 G HN 0.507 nan 8.290 nan 0.000 0.483 284 W N -0.055 120.850 121.300 -0.658 0.000 2.316 284 W HA 0.556 5.221 4.660 0.008 0.000 0.311 284 W C -0.767 175.377 176.519 -0.624 0.000 1.217 284 W CA -0.450 56.537 57.345 -0.597 0.000 1.199 284 W CB 1.028 30.299 29.460 -0.315 0.000 1.202 284 W HN 0.313 nan 8.180 nan 0.000 0.528 285 Y N 2.385 122.677 120.300 -0.014 0.000 2.549 285 Y HA 0.558 5.113 4.550 0.008 0.000 0.339 285 Y C -0.426 175.436 175.900 -0.064 0.000 1.053 285 Y CA -1.892 56.142 58.100 -0.110 0.000 1.105 285 Y CB 0.764 39.027 38.460 -0.328 0.000 1.258 285 Y HN 0.113 nan 8.280 nan 0.000 0.478 286 L N 1.527 122.830 121.223 0.134 0.000 2.280 286 L HA 0.520 4.865 4.340 0.009 0.000 0.287 286 L C 0.150 177.038 176.870 0.031 0.000 1.023 286 L CA -0.304 54.561 54.840 0.041 0.000 0.819 286 L CB 1.160 43.228 42.059 0.015 0.000 1.212 286 L HN 0.634 nan 8.230 nan 0.000 0.420 287 S N 3.688 119.387 115.700 -0.001 0.000 2.552 287 S HA 0.266 4.741 4.470 0.009 0.000 0.289 287 S C 1.469 176.008 174.600 -0.102 0.000 1.304 287 S CA 0.195 58.390 58.200 -0.008 0.000 1.063 287 S CB 0.806 64.013 63.200 0.011 0.000 0.848 287 S HN 0.926 nan 8.310 nan 0.000 0.499 288 A N 4.492 127.146 122.820 -0.276 0.000 2.216 288 A HA 0.098 4.423 4.320 0.009 0.000 0.214 288 A C 0.741 177.983 177.584 -0.570 0.000 1.160 288 A CA 0.836 52.594 52.037 -0.465 0.000 0.725 288 A CB -0.468 18.154 19.000 -0.629 0.000 0.784 288 A HN 0.934 nan 8.150 nan 0.000 0.472 289 Y N -0.815 119.480 120.300 -0.008 0.000 2.481 289 Y HA 0.289 4.845 4.550 0.010 0.000 0.247 289 Y C 1.289 177.157 175.900 -0.053 0.000 1.151 289 Y CA -0.465 57.619 58.100 -0.027 0.000 1.238 289 Y CB -0.269 38.182 38.460 -0.015 0.000 1.179 289 Y HN 0.178 nan 8.280 nan 0.000 0.524 290 S N 1.354 117.067 115.700 0.021 0.000 2.544 290 S HA 0.001 4.476 4.470 0.009 0.000 0.290 290 S C 1.183 175.734 174.600 -0.081 0.000 1.276 290 S CA -0.192 58.002 58.200 -0.010 0.000 1.075 290 S CB 0.566 63.758 63.200 -0.015 0.000 0.849 290 S HN 0.464 nan 8.310 nan 0.000 0.494 291 K N 3.426 123.720 120.400 -0.177 0.000 2.418 291 K HA 0.028 4.353 4.320 0.009 0.000 0.195 291 K C -0.542 175.630 176.600 -0.712 0.000 1.035 291 K CA 0.771 56.766 56.287 -0.486 0.000 1.003 291 K CB 0.119 32.197 32.500 -0.704 0.000 0.793 291 K HN 0.746 nan 8.250 nan 0.000 0.494 292 Y N 0.038 120.328 120.300 -0.017 0.000 2.470 292 Y HA 0.188 4.743 4.550 0.008 0.000 0.352 292 Y C -1.987 173.875 175.900 -0.064 0.000 0.967 292 Y CA -2.088 55.990 58.100 -0.036 0.000 1.121 292 Y CB 0.808 39.319 38.460 0.085 0.000 1.149 292 Y HN -0.020 nan 8.280 nan 0.000 0.641 293 P HA -0.189 nan 4.420 nan 0.000 0.219 293 P C 1.526 178.805 177.300 -0.035 0.000 1.150 293 P CA 1.309 64.392 63.100 -0.028 0.000 0.814 293 P CB 0.641 32.306 31.700 -0.059 0.000 0.787 294 K N -0.349 119.993 120.400 -0.096 0.000 2.002 294 K HA -0.175 4.150 4.320 0.009 0.000 0.209 294 K C 2.175 178.773 176.600 -0.003 0.000 1.048 294 K CA 1.490 57.705 56.287 -0.120 0.000 0.930 294 K CB -0.506 31.825 32.500 -0.281 0.000 0.714 294 K HN -0.026 nan 8.250 nan 0.000 0.438 295 Y N 0.377 120.727 120.300 0.083 0.000 2.242 295 Y HA -0.021 4.534 4.550 0.009 0.000 0.291 295 Y C 2.389 178.296 175.900 0.011 0.000 1.137 295 Y CA 0.694 58.845 58.100 0.085 0.000 1.181 295 Y CB -0.934 37.575 38.460 0.082 0.000 0.989 295 Y HN 0.207 nan 8.280 nan 0.000 0.527 296 A N -0.536 122.358 122.820 0.123 0.000 1.930 296 A HA -0.148 4.177 4.320 0.009 0.000 0.217 296 A C 2.295 179.824 177.584 -0.092 0.000 1.175 296 A CA 2.110 54.126 52.037 -0.036 0.000 0.627 296 A CB -1.108 17.878 19.000 -0.023 0.000 0.815 296 A HN 0.407 nan 8.150 nan 0.000 0.443 297 T N -0.033 114.505 114.554 -0.026 0.000 2.821 297 T HA -0.107 4.248 4.350 0.009 0.000 0.267 297 T C 1.718 176.417 174.700 -0.001 0.000 1.046 297 T CA 1.536 63.622 62.100 -0.023 0.000 1.139 297 T CB -0.220 68.646 68.868 -0.004 0.000 0.871 297 T HN 0.654 nan 8.240 nan 0.000 0.454 298 E N 0.669 120.905 120.200 0.058 0.000 2.058 298 E HA -0.129 4.226 4.350 0.009 0.000 0.194 298 E C 2.110 178.722 176.600 0.019 0.000 0.997 298 E CA 0.909 57.394 56.400 0.141 0.000 0.801 298 E CB -0.267 29.613 29.700 0.301 0.000 0.746 298 E HN 0.219 nan 8.360 nan 0.000 0.450 299 L N 0.838 121.849 121.223 -0.354 0.000 2.046 299 L HA -0.165 4.180 4.340 0.009 0.000 0.208 299 L C 2.256 178.884 176.870 -0.402 0.000 1.077 299 L CA 1.707 56.020 54.840 -0.878 0.000 0.747 299 L CB -0.396 41.030 42.059 -1.055 0.000 0.896 299 L HN 0.185 nan 8.230 nan 0.000 0.432 300 M N -1.179 118.249 119.600 -0.287 0.000 2.108 300 M HA -0.298 4.187 4.480 0.009 0.000 0.261 300 M C 2.262 178.539 176.300 -0.039 0.000 1.066 300 M CA 1.984 57.156 55.300 -0.214 0.000 1.107 300 M CB -0.118 32.408 32.600 -0.123 0.000 1.356 300 M HN 0.419 nan 8.290 nan 0.000 0.406 301 Q N -0.875 118.944 119.800 0.032 0.000 2.124 301 Q HA -0.202 4.143 4.340 0.009 0.000 0.202 301 Q C 1.843 177.923 176.000 0.132 0.000 0.977 301 Q CA 1.919 57.788 55.803 0.110 0.000 0.850 301 Q CB -0.280 28.535 28.738 0.129 0.000 0.901 301 Q HN 0.577 nan 8.270 nan 0.000 0.429 302 F N 0.782 120.740 119.950 0.013 0.000 2.134 302 F HA -0.145 4.387 4.527 0.009 0.000 0.299 302 F C 1.619 177.424 175.800 0.008 0.000 1.097 302 F CA 1.122 59.166 58.000 0.074 0.000 1.264 302 F CB 0.091 39.215 39.000 0.207 0.000 1.001 302 F HN -0.031 nan 8.300 nan 0.000 0.479 303 L N -0.370 120.904 121.223 0.085 0.000 2.465 303 L HA -0.077 4.268 4.340 0.009 0.000 0.224 303 L C 1.531 178.393 176.870 -0.013 0.000 1.145 303 L CA 1.411 56.258 54.840 0.013 0.000 0.834 303 L CB -0.695 41.321 42.059 -0.071 0.000 0.944 303 L HN 0.299 nan 8.230 nan 0.000 0.451 304 T N -4.679 109.889 114.554 0.023 0.000 3.200 304 T HA 0.164 4.519 4.350 0.009 0.000 0.284 304 T C 0.657 175.403 174.700 0.078 0.000 1.009 304 T CA -0.165 62.001 62.100 0.110 0.000 0.907 304 T CB -0.048 68.960 68.868 0.234 0.000 1.120 304 T HN 0.176 nan 8.240 nan 0.000 0.534 305 S N 0.874 116.493 115.700 -0.135 0.000 2.589 305 S HA 0.278 4.754 4.470 0.009 0.000 0.265 305 S C 1.386 175.845 174.600 -0.236 0.000 1.342 305 S CA -0.659 57.424 58.200 -0.194 0.000 1.005 305 S CB 1.596 64.621 63.200 -0.292 0.000 0.909 305 S HN 0.412 nan 8.310 nan 0.000 0.555 306 K N 0.819 121.093 120.400 -0.211 0.000 2.044 306 K HA -0.228 4.097 4.320 0.009 0.000 0.210 306 K C 1.766 178.250 176.600 -0.192 0.000 1.049 306 K CA 2.174 58.350 56.287 -0.186 0.000 0.927 306 K CB -0.362 32.047 32.500 -0.152 0.000 0.713 306 K HN 0.741 nan 8.250 nan 0.000 0.443 307 E N 0.135 120.206 120.200 -0.217 0.000 2.072 307 E HA -0.126 4.230 4.350 0.009 0.000 0.191 307 E C 1.823 178.142 176.600 -0.469 0.000 0.985 307 E CA 1.346 57.634 56.400 -0.187 0.000 0.801 307 E CB -0.234 29.433 29.700 -0.055 0.000 0.750 307 E HN 0.455 nan 8.360 nan 0.000 0.452 308 A N 0.525 122.766 122.820 -0.964 0.000 1.902 308 A HA -0.121 4.204 4.320 0.009 0.000 0.217 308 A C 2.156 179.262 177.584 -0.795 0.000 1.181 308 A CA 1.107 52.124 52.037 -1.699 0.000 0.623 308 A CB -0.599 17.522 19.000 -1.465 0.000 0.818 308 A HN 0.203 nan 8.150 nan 0.000 0.443 309 L N -1.007 119.973 121.223 -0.406 0.000 2.217 309 L HA -0.083 4.262 4.340 0.009 0.000 0.211 309 L C 2.981 179.819 176.870 -0.053 0.000 1.107 309 L CA 0.683 55.425 54.840 -0.164 0.000 0.783 309 L CB -0.441 41.577 42.059 -0.068 0.000 0.919 309 L HN 0.452 nan 8.230 nan 0.000 0.442 310 A N -0.602 122.180 122.820 -0.064 0.000 1.898 310 A HA -0.212 4.113 4.320 0.009 0.000 0.216 310 A C 2.551 180.215 177.584 0.132 0.000 1.181 310 A CA 1.921 53.987 52.037 0.048 0.000 0.620 310 A CB -0.575 18.441 19.000 0.026 0.000 0.819 310 A HN 0.354 nan 8.150 nan 0.000 0.442 311 S N -0.637 115.128 115.700 0.107 0.000 2.368 311 S HA -0.200 4.275 4.470 0.009 0.000 0.224 311 S C 2.210 176.919 174.600 0.182 0.000 1.029 311 S CA 1.488 59.826 58.200 0.230 0.000 0.988 311 S CB -0.396 63.129 63.200 0.541 0.000 0.838 311 S HN 0.590 nan 8.310 nan 0.000 0.462 312 R N -0.740 119.815 120.500 0.092 0.000 2.091 312 R HA -0.115 4.230 4.340 0.009 0.000 0.238 312 R C 2.165 178.523 176.300 0.096 0.000 1.136 312 R CA 1.886 58.036 56.100 0.084 0.000 0.959 312 R CB -0.592 29.720 30.300 0.021 0.000 0.856 312 R HN 0.573 nan 8.270 nan 0.000 0.437 313 F N 1.577 121.527 119.950 0.001 0.000 2.102 313 F HA -0.151 4.381 4.527 0.009 0.000 0.298 313 F C 1.799 177.612 175.800 0.022 0.000 1.105 313 F CA 1.633 59.635 58.000 0.003 0.000 1.239 313 F CB -0.091 38.907 39.000 -0.003 0.000 0.991 313 F HN -0.109 nan 8.300 nan 0.000 0.474 314 K N -0.052 120.296 120.400 -0.086 0.000 2.063 314 K HA -0.247 4.078 4.320 0.009 0.000 0.208 314 K C 2.162 178.654 176.600 -0.179 0.000 1.048 314 K CA 1.971 58.155 56.287 -0.172 0.000 0.928 314 K CB -0.324 32.201 32.500 0.042 0.000 0.713 314 K HN 0.472 nan 8.250 nan 0.000 0.442 315 E N 0.002 120.159 120.200 -0.072 0.000 2.060 315 E HA -0.110 4.245 4.350 0.009 0.000 0.189 315 E C 1.843 178.399 176.600 -0.073 0.000 0.974 315 E CA 1.477 57.855 56.400 -0.038 0.000 0.808 315 E CB 0.258 29.985 29.700 0.045 0.000 0.768 315 E HN 0.346 nan 8.360 nan 0.000 0.453 316 T N -3.609 110.897 114.554 -0.080 0.000 3.051 316 T HA 0.236 4.591 4.350 0.009 0.000 0.255 316 T C 1.546 176.169 174.700 -0.129 0.000 1.085 316 T CA 0.755 62.814 62.100 -0.068 0.000 1.109 316 T CB 0.511 69.368 68.868 -0.019 0.000 0.921 316 T HN 0.343 nan 8.240 nan 0.000 0.488 317 G N 1.354 109.992 108.800 -0.270 0.000 2.179 317 G HA2 -0.232 3.733 3.960 0.009 0.000 0.260 317 G HA3 -0.232 3.733 3.960 0.009 0.000 0.260 317 G C -0.200 174.634 174.900 -0.109 0.000 0.977 317 G CA 0.191 45.083 45.100 -0.348 0.000 0.641 317 G HN 0.669 nan 8.290 nan 0.000 0.533 318 E N 0.130 120.332 120.200 0.003 0.000 2.259 318 E HA 0.447 4.802 4.350 0.009 0.000 0.281 318 E C 0.468 177.212 176.600 0.239 0.000 1.027 318 E CA -0.616 55.833 56.400 0.081 0.000 0.838 318 E CB 1.139 30.860 29.700 0.035 0.000 1.066 318 E HN 0.413 nan 8.360 nan 0.000 0.401 319 I N 5.750 126.423 120.570 0.171 0.000 2.436 319 I HA 0.082 4.258 4.170 0.009 0.000 0.289 319 I C -1.948 174.197 176.117 0.046 0.000 1.083 319 I CA -1.842 59.527 61.300 0.115 0.000 1.372 319 I CB 0.106 38.130 38.000 0.040 0.000 1.408 319 I HN 0.160 nan 8.210 nan 0.000 0.516 320 P HA 0.184 nan 4.420 nan 0.000 0.282 320 P C -2.404 174.909 177.300 0.021 0.000 1.274 320 P CA -1.970 61.144 63.100 0.023 0.000 0.770 320 P CB 0.491 32.206 31.700 0.024 0.000 0.867 321 P HA 0.080 nan 4.420 nan 0.000 0.228 321 P C 0.039 177.447 177.300 0.179 0.000 1.748 321 P CA 0.292 63.439 63.100 0.079 0.000 0.909 321 P CB 0.150 31.882 31.700 0.054 0.000 1.882 322 Q N 1.368 121.230 119.800 0.103 0.000 2.290 322 Q HA 0.175 4.520 4.340 0.009 0.000 0.259 322 Q C 0.985 176.944 176.000 -0.069 0.000 0.941 322 Q CA -0.417 55.386 55.803 -0.000 0.000 0.912 322 Q CB 1.520 30.208 28.738 -0.084 0.000 1.244 322 Q HN 0.115 nan 8.270 nan 0.000 0.441 323 K N 2.411 122.752 120.400 -0.099 0.000 2.034 323 K HA -0.226 4.099 4.320 0.009 0.000 0.214 323 K C 1.424 177.976 176.600 -0.080 0.000 1.051 323 K CA 1.873 58.116 56.287 -0.073 0.000 0.931 323 K CB 0.263 32.716 32.500 -0.078 0.000 0.715 323 K HN 0.626 nan 8.250 nan 0.000 0.446 324 E N 0.619 120.757 120.200 -0.104 0.000 2.072 324 E HA -0.127 4.229 4.350 0.009 0.000 0.191 324 E C 2.150 178.695 176.600 -0.092 0.000 0.985 324 E CA 0.778 57.123 56.400 -0.091 0.000 0.801 324 E CB -0.035 29.607 29.700 -0.096 0.000 0.750 324 E HN 0.249 nan 8.360 nan 0.000 0.452 325 L N 0.759 121.918 121.223 -0.106 0.000 2.093 325 L HA -0.173 4.173 4.340 0.009 0.000 0.208 325 L C 2.458 179.240 176.870 -0.146 0.000 1.085 325 L CA 0.697 55.463 54.840 -0.123 0.000 0.755 325 L CB -0.360 41.625 42.059 -0.123 0.000 0.904 325 L HN 0.171 nan 8.230 nan 0.000 0.435 326 L N -0.107 121.049 121.223 -0.113 0.000 2.187 326 L HA -0.207 4.138 4.340 0.009 0.000 0.213 326 L C 1.329 178.143 176.870 -0.093 0.000 1.100 326 L CA 1.111 55.890 54.840 -0.103 0.000 0.765 326 L CB -0.373 41.651 42.059 -0.059 0.000 0.904 326 L HN 0.365 nan 8.230 nan 0.000 0.437 327 N N -1.341 117.312 118.700 -0.079 0.000 2.230 327 N HA 0.007 4.752 4.740 0.009 0.000 0.202 327 N C -0.037 175.434 175.510 -0.066 0.000 1.119 327 N CA 0.071 53.083 53.050 -0.063 0.000 0.851 327 N CB 0.053 38.512 38.487 -0.046 0.000 0.990 327 N HN 0.139 nan 8.380 nan 0.000 0.497 328 D N 0.652 120.998 120.400 -0.090 0.000 2.390 328 D HA 0.055 4.700 4.640 0.009 0.000 0.249 328 D C -1.513 174.740 176.300 -0.079 0.000 1.144 328 D CA -1.786 52.164 54.000 -0.082 0.000 0.880 328 D CB 1.764 42.504 40.800 -0.099 0.000 1.182 328 D HN -0.027 nan 8.370 nan 0.000 0.451 329 P HA -0.227 nan 4.420 nan 0.000 0.218 329 P C 1.590 178.884 177.300 -0.010 0.000 1.154 329 P CA 1.864 64.952 63.100 -0.020 0.000 0.872 329 P CB -0.133 31.567 31.700 -0.001 0.000 0.790 330 M N -3.826 115.772 119.600 -0.003 0.000 2.446 330 M HA -0.052 4.433 4.480 0.009 0.000 0.263 330 M C 1.529 177.821 176.300 -0.014 0.000 1.066 330 M CA 2.002 57.344 55.300 0.070 0.000 1.087 330 M CB -0.715 31.989 32.600 0.174 0.000 1.406 330 M HN -0.076 nan 8.290 nan 0.000 0.459 331 I N -0.165 120.273 120.570 -0.220 0.000 3.136 331 I HA 0.036 4.211 4.170 0.009 0.000 0.262 331 I C 2.408 178.448 176.117 -0.128 0.000 1.132 331 I CA 0.378 61.465 61.300 -0.354 0.000 1.450 331 I CB -0.054 37.587 38.000 -0.597 0.000 1.315 331 I HN 0.160 nan 8.210 nan 0.000 0.460 332 K N 0.838 121.179 120.400 -0.099 0.000 2.228 332 K HA 0.015 4.340 4.320 0.009 0.000 0.202 332 K C 0.894 177.484 176.600 -0.017 0.000 1.051 332 K CA 1.023 57.281 56.287 -0.049 0.000 0.960 332 K CB 0.240 32.712 32.500 -0.048 0.000 0.743 332 K HN 0.247 nan 8.250 nan 0.000 0.458 333 N N 0.622 119.316 118.700 -0.009 0.000 2.234 333 N HA -0.024 4.721 4.740 0.009 0.000 0.227 333 N C -0.930 174.596 175.510 0.027 0.000 1.151 333 N CA 0.019 53.073 53.050 0.008 0.000 0.865 333 N CB 0.390 38.880 38.487 0.005 0.000 1.066 333 N HN 0.206 nan 8.380 nan 0.000 0.515 334 N N 1.861 120.588 118.700 0.044 0.000 2.439 334 N HA 0.177 4.922 4.740 0.009 0.000 0.249 334 N C -1.865 173.682 175.510 0.062 0.000 1.003 334 N CA -1.834 51.261 53.050 0.075 0.000 0.942 334 N CB 1.777 40.351 38.487 0.145 0.000 1.115 334 N HN -0.201 nan 8.380 nan 0.000 0.505 335 P HA -0.187 nan 4.420 nan 0.000 0.217 335 P C 1.247 178.545 177.300 -0.004 0.000 1.148 335 P CA 0.790 63.898 63.100 0.014 0.000 0.828 335 P CB 0.366 32.071 31.700 0.009 0.000 0.783 336 V N -0.672 119.254 119.914 0.020 0.000 2.270 336 V HA -0.179 3.946 4.120 0.009 0.000 0.245 336 V C 2.453 178.594 176.094 0.078 0.000 1.043 336 V CA 1.748 64.053 62.300 0.009 0.000 1.014 336 V CB -1.175 30.687 31.823 0.065 0.000 0.645 336 V HN -0.041 nan 8.190 nan 0.000 0.447 337 V N 0.646 120.679 119.914 0.198 0.000 2.427 337 V HA -0.242 3.883 4.120 0.009 0.000 0.248 337 V C 2.318 178.522 176.094 0.184 0.000 1.051 337 V CA 2.239 64.722 62.300 0.305 0.000 1.048 337 V CB -1.116 30.879 31.823 0.286 0.000 0.666 337 V HN 0.630 nan 8.190 nan 0.000 0.456 338 N N 1.270 120.016 118.700 0.077 0.000 2.094 338 N HA -0.151 4.594 4.740 0.009 0.000 0.191 338 N C 1.862 177.367 175.510 -0.010 0.000 1.023 338 N CA 1.806 54.873 53.050 0.029 0.000 0.857 338 N CB -0.588 37.905 38.487 0.010 0.000 1.013 338 N HN 0.417 nan 8.380 nan 0.000 0.426 339 G N -1.092 107.652 108.800 -0.094 0.000 2.440 339 G HA2 -0.218 3.747 3.960 0.009 0.000 0.218 339 G HA3 -0.218 3.747 3.960 0.009 0.000 0.218 339 G C 1.172 175.947 174.900 -0.208 0.000 1.154 339 G CA 0.739 45.718 45.100 -0.201 0.000 0.767 339 G HN 0.314 nan 8.290 nan 0.000 0.552 340 F N 1.706 121.641 119.950 -0.024 0.000 2.146 340 F HA 0.123 4.654 4.527 0.007 0.000 0.298 340 F C 3.026 178.814 175.800 -0.020 0.000 1.096 340 F CA 0.698 58.675 58.000 -0.038 0.000 1.275 340 F CB -0.671 38.302 39.000 -0.045 0.000 1.008 340 F HN 0.240 nan 8.300 nan 0.000 0.480 341 A N -0.078 122.845 122.820 0.171 0.000 1.877 341 A HA -0.225 4.100 4.320 0.009 0.000 0.216 341 A C 2.175 179.791 177.584 0.054 0.000 1.186 341 A CA 1.862 53.955 52.037 0.093 0.000 0.620 341 A CB -0.660 18.377 19.000 0.060 0.000 0.822 341 A HN 0.214 nan 8.150 nan 0.000 0.443 342 K N -0.745 119.672 120.400 0.028 0.000 2.057 342 K HA -0.170 4.156 4.320 0.009 0.000 0.207 342 K C 2.331 178.936 176.600 0.008 0.000 1.049 342 K CA 1.711 58.003 56.287 0.008 0.000 0.931 342 K CB -0.241 32.251 32.500 -0.013 0.000 0.714 342 K HN 0.501 nan 8.250 nan 0.000 0.440 343 Q N 0.338 120.140 119.800 0.004 0.000 2.084 343 Q HA -0.014 4.331 4.340 0.009 0.000 0.202 343 Q C 1.810 177.827 176.000 0.029 0.000 0.978 343 Q CA 2.054 57.855 55.803 -0.003 0.000 0.844 343 Q CB -0.501 28.224 28.738 -0.022 0.000 0.898 343 Q HN 0.275 nan 8.270 nan 0.000 0.426 344 A N -0.056 122.801 122.820 0.063 0.000 2.019 344 A HA -0.141 4.184 4.320 0.009 0.000 0.219 344 A C 2.188 179.810 177.584 0.063 0.000 1.164 344 A CA 1.819 53.902 52.037 0.077 0.000 0.644 344 A CB -0.912 18.144 19.000 0.092 0.000 0.805 344 A HN 0.574 nan 8.150 nan 0.000 0.449 345 S N -0.724 115.004 115.700 0.047 0.000 2.507 345 S HA -0.048 4.428 4.470 0.009 0.000 0.235 345 S C 1.310 175.933 174.600 0.039 0.000 0.988 345 S CA 1.107 59.330 58.200 0.039 0.000 0.944 345 S CB -0.066 63.151 63.200 0.027 0.000 0.762 345 S HN 0.463 nan 8.310 nan 0.000 0.526 346 K N 1.080 121.502 120.400 0.037 0.000 2.358 346 K HA 0.349 4.674 4.320 0.009 0.000 0.200 346 K C 1.020 177.653 176.600 0.055 0.000 1.030 346 K CA 0.393 56.702 56.287 0.036 0.000 1.097 346 K CB 0.266 32.776 32.500 0.016 0.000 0.862 346 K HN 0.416 nan 8.250 nan 0.000 0.534 347 G N 1.115 109.959 108.800 0.074 0.000 2.537 347 G HA2 0.468 4.433 3.960 0.009 0.000 0.297 347 G HA3 0.468 4.433 3.960 0.009 0.000 0.297 347 G C -0.497 174.487 174.900 0.141 0.000 1.310 347 G CA -0.452 44.714 45.100 0.110 0.000 1.027 347 G HN -0.018 nan 8.290 nan 0.000 0.505 348 V N -2.470 117.562 119.914 0.197 0.000 2.656 348 V HA 0.666 4.791 4.120 0.009 0.000 0.307 348 V C -2.586 173.667 176.094 0.264 0.000 1.051 348 V CA -2.659 59.771 62.300 0.216 0.000 0.893 348 V CB 2.025 33.998 31.823 0.250 0.000 0.999 348 V HN 0.609 nan 8.190 nan 0.000 0.426 349 P HA 0.159 nan 4.420 nan 0.000 0.268 349 P C -0.020 177.461 177.300 0.300 0.000 1.205 349 P CA -0.019 63.234 63.100 0.255 0.000 0.771 349 P CB 0.523 32.313 31.700 0.149 0.000 0.858 350 M N 4.311 124.066 119.600 0.260 0.000 2.251 350 M HA 0.060 4.545 4.480 0.009 0.000 0.343 350 M C -1.829 174.529 176.300 0.097 0.000 1.245 350 M CA -0.910 54.324 55.300 -0.111 0.000 1.061 350 M CB -0.664 31.664 32.600 -0.454 0.000 1.723 350 M HN 0.201 nan 8.290 nan 0.000 0.449 351 P HA -0.032 nan 4.420 nan 0.000 0.266 351 P C -0.212 177.147 177.300 0.099 0.000 1.193 351 P CA 0.210 63.409 63.100 0.165 0.000 0.770 351 P CB 0.499 32.400 31.700 0.335 0.000 0.836 352 S N 0.944 116.715 115.700 0.119 0.000 2.780 352 S HA 0.181 4.656 4.470 0.009 0.000 0.248 352 S C 0.768 175.370 174.600 0.003 0.000 1.036 352 S CA -0.513 57.734 58.200 0.079 0.000 1.061 352 S CB -0.889 62.430 63.200 0.198 0.000 1.037 352 S HN 0.447 nan 8.310 nan 0.000 0.584 353 I N -1.069 119.500 120.570 -0.001 0.000 2.892 353 I HA 0.324 4.499 4.170 0.009 0.000 0.287 353 I C -1.823 174.221 176.117 -0.121 0.000 1.205 353 I CA -1.880 59.392 61.300 -0.046 0.000 1.409 353 I CB 0.032 37.933 38.000 -0.165 0.000 1.367 353 I HN -0.183 nan 8.210 nan 0.000 0.597 354 P HA -0.220 nan 4.420 nan 0.000 0.216 354 P C 1.084 178.345 177.300 -0.064 0.000 1.150 354 P CA 1.569 64.583 63.100 -0.142 0.000 0.843 354 P CB -0.145 31.488 31.700 -0.112 0.000 0.787 355 E N -0.931 119.243 120.200 -0.043 0.000 2.401 355 E HA -0.161 4.194 4.350 0.009 0.000 0.199 355 E C 1.728 178.422 176.600 0.157 0.000 1.023 355 E CA 0.828 57.258 56.400 0.051 0.000 0.859 355 E CB -1.011 28.734 29.700 0.075 0.000 0.780 355 E HN 0.253 nan 8.360 nan 0.000 0.523 356 M N 1.608 121.293 119.600 0.142 0.000 2.374 356 M HA 0.045 4.530 4.480 0.009 0.000 0.264 356 M C 1.795 178.098 176.300 0.004 0.000 1.067 356 M CA 1.352 56.711 55.300 0.098 0.000 1.103 356 M CB -0.394 32.262 32.600 0.094 0.000 1.402 356 M HN 0.120 nan 8.290 nan 0.000 0.444 357 G N -1.530 107.282 108.800 0.019 0.000 3.155 357 G HA2 0.211 4.176 3.960 0.009 0.000 0.213 357 G HA3 0.211 4.176 3.960 0.009 0.000 0.213 357 G C 0.765 175.674 174.900 0.015 0.000 1.196 357 G CA 0.444 45.559 45.100 0.024 0.000 0.846 357 G HN 0.406 nan 8.290 nan 0.000 0.516 358 V N -0.858 119.054 119.914 -0.003 0.000 3.562 358 V HA 0.046 4.171 4.120 0.009 0.000 0.270 358 V C 2.330 178.390 176.094 -0.056 0.000 1.418 358 V CA 0.184 62.476 62.300 -0.013 0.000 1.033 358 V CB 0.910 32.730 31.823 -0.004 0.000 0.820 358 V HN 0.173 nan 8.190 nan 0.000 0.441 359 V N -0.480 119.343 119.914 -0.151 0.000 2.323 359 V HA -0.180 3.945 4.120 0.009 0.000 0.244 359 V C 2.101 178.047 176.094 -0.247 0.000 1.041 359 V CA 2.185 64.296 62.300 -0.315 0.000 1.025 359 V CB -0.540 30.939 31.823 -0.574 0.000 0.656 359 V HN 0.641 nan 8.190 nan 0.000 0.451 360 W N 0.483 121.763 121.300 -0.034 0.000 2.355 360 W HA -0.175 4.490 4.660 0.008 0.000 0.309 360 W C 2.567 179.075 176.519 -0.019 0.000 1.206 360 W CA 1.682 59.022 57.345 -0.009 0.000 1.284 360 W CB -0.272 29.175 29.460 -0.022 0.000 1.145 360 W HN 0.232 nan 8.180 nan 0.000 0.502 361 E N 0.324 120.639 120.200 0.191 0.000 2.017 361 E HA -0.221 4.135 4.350 0.009 0.000 0.193 361 E C -0.287 176.350 176.600 0.062 0.000 0.997 361 E CA 1.823 58.282 56.400 0.099 0.000 0.804 361 E CB -1.115 28.619 29.700 0.056 0.000 0.757 361 E HN 0.006 nan 8.360 nan 0.000 0.448 362 P HA -0.151 nan 4.420 nan 0.000 0.217 362 P C 1.630 178.946 177.300 0.027 0.000 1.150 362 P CA 0.965 64.083 63.100 0.030 0.000 0.832 362 P CB -0.111 31.589 31.700 0.001 0.000 0.787 363 I N 0.347 120.902 120.570 -0.025 0.000 2.252 363 I HA -0.183 3.992 4.170 0.009 0.000 0.245 363 I C 1.965 178.194 176.117 0.186 0.000 1.102 363 I CA 1.568 62.842 61.300 -0.044 0.000 1.385 363 I CB -1.020 36.752 38.000 -0.381 0.000 1.064 363 I HN -0.128 nan 8.210 nan 0.000 0.414 364 N N 0.062 118.862 118.700 0.166 0.000 2.188 364 N HA -0.160 4.585 4.740 0.009 0.000 0.184 364 N C 1.570 177.132 175.510 0.087 0.000 1.018 364 N CA 1.297 54.439 53.050 0.154 0.000 0.858 364 N CB -0.249 38.317 38.487 0.133 0.000 0.989 364 N HN 0.517 nan 8.380 nan 0.000 0.426 365 N N 0.926 119.631 118.700 0.007 0.000 2.104 365 N HA -0.134 4.612 4.740 0.009 0.000 0.190 365 N C 1.892 177.296 175.510 -0.177 0.000 1.024 365 N CA 0.828 53.770 53.050 -0.181 0.000 0.853 365 N CB -0.064 38.355 38.487 -0.114 0.000 1.008 365 N HN 0.209 nan 8.380 nan 0.000 0.424 366 A N 1.499 124.383 122.820 0.106 0.000 1.883 366 A HA -0.207 4.118 4.320 0.009 0.000 0.217 366 A C 1.780 179.452 177.584 0.147 0.000 1.186 366 A CA 1.289 53.449 52.037 0.205 0.000 0.624 366 A CB -0.899 18.185 19.000 0.141 0.000 0.822 366 A HN 0.399 nan 8.150 nan 0.000 0.444 367 H N -0.722 118.396 119.070 0.081 0.000 2.352 367 H HA -0.110 4.451 4.556 0.008 0.000 0.299 367 H C 2.328 177.631 175.328 -0.043 0.000 1.097 367 H CA 1.903 58.008 56.048 0.095 0.000 1.311 367 H CB -0.314 29.550 29.762 0.172 0.000 1.377 367 H HN 0.488 nan 8.280 nan 0.000 0.504 368 T N 0.853 115.397 114.554 -0.017 0.000 2.708 368 T HA -0.134 4.221 4.350 0.009 0.000 0.266 368 T C 1.940 176.539 174.700 -0.168 0.000 1.037 368 T CA 1.123 63.113 62.100 -0.184 0.000 1.146 368 T CB -0.566 68.121 68.868 -0.301 0.000 0.865 368 T HN 0.250 nan 8.240 nan 0.000 0.435 369 F N 0.825 120.763 119.950 -0.019 0.000 2.161 369 F HA -0.139 4.393 4.527 0.008 0.000 0.300 369 F C 2.547 178.314 175.800 -0.055 0.000 1.089 369 F CA 0.396 58.377 58.000 -0.031 0.000 1.282 369 F CB -0.577 38.415 39.000 -0.013 0.000 1.010 369 F HN -0.019 nan 8.300 nan 0.000 0.485 370 V N -0.025 119.958 119.914 0.116 0.000 2.270 370 V HA -0.286 3.839 4.120 0.009 0.000 0.245 370 V C 2.557 178.600 176.094 -0.086 0.000 1.043 370 V CA 1.768 64.085 62.300 0.029 0.000 1.014 370 V CB -1.192 30.645 31.823 0.024 0.000 0.645 370 V HN 0.358 nan 8.190 nan 0.000 0.447 371 A N -0.699 121.947 122.820 -0.290 0.000 1.908 371 A HA -0.242 4.084 4.320 0.009 0.000 0.218 371 A C 2.056 179.419 177.584 -0.370 0.000 1.181 371 A CA 1.584 53.172 52.037 -0.748 0.000 0.627 371 A CB -0.411 17.787 19.000 -1.336 0.000 0.818 371 A HN 0.551 nan 8.150 nan 0.000 0.445 372 Q N -1.242 118.449 119.800 -0.182 0.000 2.444 372 Q HA 0.140 4.485 4.340 0.009 0.000 0.206 372 Q C 1.112 177.112 176.000 0.001 0.000 0.948 372 Q CA 0.704 56.470 55.803 -0.061 0.000 0.946 372 Q CB -0.243 28.486 28.738 -0.015 0.000 1.027 372 Q HN 0.986 nan 8.270 nan 0.000 0.513 373 G N 1.748 110.550 108.800 0.003 0.000 2.221 373 G HA2 -0.277 3.688 3.960 0.009 0.000 0.265 373 G HA3 -0.277 3.688 3.960 0.009 0.000 0.265 373 G C 0.835 175.757 174.900 0.038 0.000 1.041 373 G CA 0.641 45.758 45.100 0.029 0.000 0.807 373 G HN 0.193 nan 8.290 nan 0.000 0.502 374 K N -0.848 119.590 120.400 0.063 0.000 2.276 374 K HA 0.162 4.487 4.320 0.009 0.000 0.198 374 K C 1.162 177.761 176.600 -0.001 0.000 1.052 374 K CA 0.821 57.140 56.287 0.054 0.000 0.984 374 K CB 0.492 33.073 32.500 0.135 0.000 0.836 374 K HN 0.636 nan 8.250 nan 0.000 0.490 375 Q N 0.483 120.297 119.800 0.024 0.000 2.389 375 Q HA 0.199 4.544 4.340 0.009 0.000 0.277 375 Q C -0.837 175.173 176.000 0.016 0.000 1.082 375 Q CA -0.509 55.281 55.803 -0.021 0.000 0.810 375 Q CB 2.526 31.211 28.738 -0.088 0.000 1.374 375 Q HN 0.131 nan 8.270 nan 0.000 0.422 376 T N -1.874 112.679 114.554 -0.002 0.000 2.868 376 T HA 0.180 4.536 4.350 0.009 0.000 0.292 376 T C -1.967 172.740 174.700 0.012 0.000 1.028 376 T CA -1.346 60.758 62.100 0.007 0.000 1.059 376 T CB 0.619 69.485 68.868 -0.003 0.000 0.991 376 T HN 0.241 nan 8.240 nan 0.000 0.531 377 P HA -0.160 nan 4.420 nan 0.000 0.216 377 P C 1.497 178.801 177.300 0.006 0.000 1.154 377 P CA 1.300 64.404 63.100 0.007 0.000 0.865 377 P CB 0.085 31.778 31.700 -0.012 0.000 0.789 378 E N -0.570 119.629 120.200 -0.002 0.000 2.051 378 E HA -0.287 4.068 4.350 0.009 0.000 0.192 378 E C 2.158 178.754 176.600 -0.006 0.000 0.991 378 E CA 1.144 57.542 56.400 -0.004 0.000 0.799 378 E CB -0.271 29.423 29.700 -0.009 0.000 0.748 378 E HN -0.005 nan 8.360 nan 0.000 0.449 379 Q N 0.530 120.322 119.800 -0.014 0.000 2.079 379 Q HA -0.075 4.270 4.340 0.009 0.000 0.200 379 Q C 1.850 177.836 176.000 -0.024 0.000 0.974 379 Q CA 1.981 57.766 55.803 -0.029 0.000 0.840 379 Q CB -0.499 28.210 28.738 -0.048 0.000 0.898 379 Q HN 0.363 nan 8.270 nan 0.000 0.430 380 A N 0.033 122.855 122.820 0.003 0.000 1.877 380 A HA -0.142 4.183 4.320 0.009 0.000 0.216 380 A C 2.125 179.740 177.584 0.051 0.000 1.186 380 A CA 1.522 53.593 52.037 0.056 0.000 0.620 380 A CB -0.783 18.286 19.000 0.115 0.000 0.822 380 A HN 0.439 nan 8.150 nan 0.000 0.443 381 L N -0.593 120.648 121.223 0.030 0.000 2.109 381 L HA -0.145 4.200 4.340 0.009 0.000 0.207 381 L C 2.309 179.178 176.870 -0.002 0.000 1.086 381 L CA 0.952 55.802 54.840 0.015 0.000 0.760 381 L CB -0.626 41.452 42.059 0.030 0.000 0.910 381 L HN 0.345 nan 8.230 nan 0.000 0.437 382 N N 0.278 118.976 118.700 -0.003 0.000 2.069 382 N HA -0.196 4.549 4.740 0.009 0.000 0.191 382 N C 1.444 176.947 175.510 -0.012 0.000 1.031 382 N CA 1.474 54.518 53.050 -0.010 0.000 0.852 382 N CB -0.378 38.101 38.487 -0.013 0.000 1.018 382 N HN 0.258 nan 8.380 nan 0.000 0.423 383 D N 0.503 120.896 120.400 -0.011 0.000 2.117 383 D HA -0.033 4.612 4.640 0.009 0.000 0.197 383 D C 1.807 178.112 176.300 0.008 0.000 0.987 383 D CA 1.122 55.117 54.000 -0.008 0.000 0.829 383 D CB -0.333 40.454 40.800 -0.022 0.000 0.961 383 D HN 0.248 nan 8.370 nan 0.000 0.460 384 A N 0.391 123.220 122.820 0.016 0.000 1.873 384 A HA -0.120 4.206 4.320 0.009 0.000 0.215 384 A C 2.479 180.046 177.584 -0.029 0.000 1.186 384 A CA 1.196 53.237 52.037 0.007 0.000 0.616 384 A CB -0.691 18.307 19.000 -0.004 0.000 0.823 384 A HN 0.150 nan 8.150 nan 0.000 0.442 385 V N 0.236 120.126 119.914 -0.040 0.000 2.427 385 V HA -0.226 3.900 4.120 0.009 0.000 0.248 385 V C 2.487 178.566 176.094 -0.026 0.000 1.051 385 V CA 2.215 64.486 62.300 -0.049 0.000 1.048 385 V CB -0.644 31.150 31.823 -0.048 0.000 0.666 385 V HN 0.678 nan 8.190 nan 0.000 0.456 386 K N 0.246 120.636 120.400 -0.016 0.000 2.032 386 K HA -0.189 4.136 4.320 0.009 0.000 0.209 386 K C 2.085 178.682 176.600 -0.006 0.000 1.048 386 K CA 1.866 58.148 56.287 -0.009 0.000 0.927 386 K CB -0.254 32.241 32.500 -0.008 0.000 0.712 386 K HN 0.412 nan 8.250 nan 0.000 0.441 387 I N 0.739 121.307 120.570 -0.004 0.000 2.179 387 I HA -0.312 3.863 4.170 0.009 0.000 0.242 387 I C 2.493 178.607 176.117 -0.005 0.000 1.088 387 I CA 1.272 62.573 61.300 0.001 0.000 1.357 387 I CB -0.159 37.849 38.000 0.014 0.000 1.051 387 I HN 0.260 nan 8.210 nan 0.000 0.409 388 M N 0.217 119.807 119.600 -0.018 0.000 2.073 388 M HA -0.277 4.208 4.480 0.009 0.000 0.258 388 M C 2.313 178.611 176.300 -0.004 0.000 1.070 388 M CA 2.010 57.296 55.300 -0.023 0.000 1.103 388 M CB -0.485 32.081 32.600 -0.055 0.000 1.321 388 M HN 0.069 nan 8.290 nan 0.000 0.405 389 K N 0.037 120.436 120.400 -0.001 0.000 2.103 389 K HA -0.179 4.146 4.320 0.009 0.000 0.207 389 K C 1.836 178.441 176.600 0.008 0.000 1.048 389 K CA 1.506 57.799 56.287 0.010 0.000 0.930 389 K CB -0.201 32.304 32.500 0.009 0.000 0.716 389 K HN 0.439 nan 8.250 nan 0.000 0.444 390 E N 0.626 120.828 120.200 0.004 0.000 2.051 390 E HA -0.152 4.204 4.350 0.009 0.000 0.192 390 E C 1.918 178.520 176.600 0.004 0.000 0.991 390 E CA 0.967 57.369 56.400 0.004 0.000 0.799 390 E CB 0.142 29.844 29.700 0.003 0.000 0.748 390 E HN 0.128 nan 8.360 nan 0.000 0.449 391 K N 0.435 120.837 120.400 0.003 0.000 2.211 391 K HA -0.070 4.255 4.320 0.009 0.000 0.203 391 K C 2.082 178.684 176.600 0.003 0.000 1.050 391 K CA 0.673 56.961 56.287 0.002 0.000 0.945 391 K CB -0.098 32.402 32.500 0.000 0.000 0.732 391 K HN 0.201 nan 8.250 nan 0.000 0.451 392 I N 1.033 121.607 120.570 0.008 0.000 2.394 392 I HA -0.218 3.957 4.170 0.009 0.000 0.251 392 I C 1.499 177.620 176.117 0.007 0.000 1.136 392 I CA 0.932 62.239 61.300 0.011 0.000 1.425 392 I CB -0.015 38.000 38.000 0.024 0.000 1.079 392 I HN -0.008 nan 8.210 nan 0.000 0.425 393 Q N 0.103 119.907 119.800 0.007 0.000 2.452 393 Q HA -0.006 4.340 4.340 0.009 0.000 0.214 393 Q C 0.827 176.829 176.000 0.003 0.000 0.966 393 Q CA 0.767 56.573 55.803 0.005 0.000 0.964 393 Q CB -0.274 28.467 28.738 0.006 0.000 0.992 393 Q HN 0.352 nan 8.270 nan 0.000 0.517 394 T N -1.747 112.808 114.554 0.002 0.000 3.144 394 T HA 0.243 4.598 4.350 0.009 0.000 0.290 394 T C 0.749 175.448 174.700 -0.002 0.000 0.966 394 T CA -0.211 61.889 62.100 -0.000 0.000 0.907 394 T CB 0.185 69.052 68.868 -0.001 0.000 1.152 394 T HN 0.180 nan 8.240 nan 0.000 0.532 395 M N 1.383 120.982 119.600 -0.002 0.000 2.631 395 M HA 0.314 4.799 4.480 0.009 0.000 0.241 395 M C -0.040 176.258 176.300 -0.003 0.000 1.255 395 M CA 0.459 55.756 55.300 -0.006 0.000 0.983 395 M CB -0.184 32.410 32.600 -0.009 0.000 1.580 395 M HN -0.026 nan 8.290 nan 0.000 0.464 396 K N -0.054 120.347 120.400 0.000 0.000 2.482 396 K HA 0.384 4.709 4.320 0.009 0.000 0.257 396 K C -0.571 176.032 176.600 0.004 0.000 0.969 396 K CA -0.705 55.584 56.287 0.003 0.000 0.842 396 K CB 2.598 35.101 32.500 0.004 0.000 1.359 396 K HN 0.029 nan 8.250 nan 0.000 0.441 397 Q N 0.000 119.804 119.800 0.006 0.000 2.315 397 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 397 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 397 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 397 Q HN 0.000 nan 8.270 nan 0.000 0.481