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 2eq5_1_C DATA FIRST_RESID 3 DATA SEQUENCE KYTIGLIRVI TLEDKEILNL HGRIIESAFP ELKVVSRCIE DQPKGIYNEE DATA SEQUENCE TEREAEPKII RLAKEFEREG VDAIIISCAA DPAVEKVRKL LSIPVIGAGS DATA SEQUENCE SVSALALAYG RRVGVLNLTE ETPKVIRSIL GNNLIAEDHP SGVSNTLDLL DATA SEQUENCE TDWGRREVIN AAKRLKEKGV EVIALGCTGM STIGIAPVLE EEVGIPVIDP DATA SEQUENCE VIASGAVALH ALKRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.387 176.600 -0.355 0.000 0.988 3 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 3 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 4 Y N -0.294 120.009 120.300 0.005 0.000 2.570 4 Y HA 0.435 4.985 4.550 0.000 0.000 0.345 4 Y C 0.045 175.939 175.900 -0.010 0.000 1.014 4 Y CA -0.769 57.328 58.100 -0.007 0.000 1.063 4 Y CB 2.496 40.946 38.460 -0.018 0.000 1.272 4 Y HN 0.331 nan 8.280 nan 0.000 0.477 5 T N 4.111 118.753 114.554 0.147 0.000 2.779 5 T HA 0.546 4.896 4.350 0.000 0.000 0.280 5 T C -0.762 173.944 174.700 0.010 0.000 0.987 5 T CA -0.483 61.655 62.100 0.063 0.000 0.966 5 T CB 0.436 69.331 68.868 0.045 0.000 0.933 5 T HN 0.222 nan 8.240 nan 0.000 0.442 6 I N 2.681 123.224 120.570 -0.046 0.000 2.433 6 I HA 0.430 4.600 4.170 0.000 0.000 0.292 6 I C 0.820 176.749 176.117 -0.314 0.000 1.001 6 I CA -0.761 60.455 61.300 -0.140 0.000 1.119 6 I CB 1.477 39.417 38.000 -0.101 0.000 1.289 6 I HN 0.758 nan 8.210 nan 0.000 0.438 7 G N 6.874 115.329 108.800 -0.575 0.000 2.404 7 G HA2 0.510 4.471 3.960 0.000 0.000 0.316 7 G HA3 0.510 4.471 3.960 0.000 0.000 0.316 7 G C -0.775 173.551 174.900 -0.958 0.000 1.074 7 G CA -0.340 43.868 45.100 -1.487 0.000 0.989 7 G HN 0.550 nan 8.290 nan 0.000 0.430 8 L N 3.497 124.394 121.223 -0.544 0.000 2.289 8 L HA 0.647 4.987 4.340 0.000 0.000 0.285 8 L C -0.418 176.486 176.870 0.057 0.000 1.049 8 L CA -0.950 53.798 54.840 -0.153 0.000 0.804 8 L CB 1.099 43.137 42.059 -0.035 0.000 1.195 8 L HN 0.350 nan 8.230 nan 0.000 0.428 9 I N 5.559 126.187 120.570 0.096 0.000 2.328 9 I HA 0.385 4.555 4.170 0.000 0.000 0.287 9 I C -0.368 175.808 176.117 0.098 0.000 1.012 9 I CA -0.764 60.631 61.300 0.158 0.000 1.195 9 I CB 0.952 39.049 38.000 0.162 0.000 1.350 9 I HN 0.501 nan 8.210 nan 0.000 0.464 10 R N 5.200 125.743 120.500 0.072 0.000 2.234 10 R HA 0.160 4.500 4.340 0.000 0.000 0.324 10 R C 0.871 177.189 176.300 0.032 0.000 1.054 10 R CA -0.341 55.771 56.100 0.020 0.000 0.912 10 R CB 1.501 31.772 30.300 -0.048 0.000 1.030 10 R HN 0.632 nan 8.270 nan 0.000 0.455 11 V N 1.076 121.014 119.914 0.040 0.000 3.592 11 V HA 0.202 4.322 4.120 0.000 0.000 0.272 11 V C 0.968 177.084 176.094 0.037 0.000 1.228 11 V CA 0.644 62.969 62.300 0.042 0.000 1.173 11 V CB -0.745 31.108 31.823 0.051 0.000 0.873 11 V HN 0.568 nan 8.190 nan 0.000 0.476 12 I N 0.408 120.992 120.570 0.023 0.000 2.545 12 I HA 0.457 4.627 4.170 0.000 0.000 0.292 12 I C 0.024 176.146 176.117 0.008 0.000 1.040 12 I CA -0.427 60.886 61.300 0.022 0.000 1.068 12 I CB 2.191 40.202 38.000 0.019 0.000 1.251 12 I HN 0.036 nan 8.210 nan 0.000 0.424 13 T N 8.078 122.639 114.554 0.013 0.000 2.751 13 T HA 0.312 4.663 4.350 0.000 0.000 0.290 13 T C -0.126 174.573 174.700 -0.001 0.000 0.919 13 T CA 0.030 62.133 62.100 0.006 0.000 1.136 13 T CB -0.372 68.501 68.868 0.009 0.000 0.875 13 T HN 0.281 nan 8.240 nan 0.000 0.532 14 L N 3.629 124.848 121.223 -0.008 0.000 2.313 14 L HA 0.370 4.710 4.340 0.000 0.000 0.283 14 L C 1.332 178.197 176.870 -0.007 0.000 1.013 14 L CA -0.772 54.061 54.840 -0.012 0.000 0.816 14 L CB 1.602 43.646 42.059 -0.025 0.000 1.236 14 L HN 0.559 nan 8.230 nan 0.000 0.419 15 E N 0.647 120.844 120.200 -0.005 0.000 2.230 15 E HA -0.044 4.306 4.350 0.000 0.000 0.192 15 E C 0.061 176.659 176.600 -0.003 0.000 0.987 15 E CA 0.570 56.968 56.400 -0.003 0.000 0.841 15 E CB 0.400 30.099 29.700 -0.002 0.000 0.783 15 E HN 0.546 nan 8.360 nan 0.000 0.481 16 D N 1.323 121.720 120.400 -0.004 0.000 2.232 16 D HA 0.016 4.656 4.640 0.000 0.000 0.242 16 D C 0.956 177.255 176.300 -0.002 0.000 1.093 16 D CA -0.112 53.887 54.000 -0.002 0.000 0.845 16 D CB 1.571 42.370 40.800 -0.002 0.000 1.124 16 D HN -0.147 nan 8.370 nan 0.000 0.467 17 K N 3.354 123.755 120.400 0.002 0.000 2.074 17 K HA -0.261 4.059 4.320 0.000 0.000 0.209 17 K C 1.382 177.986 176.600 0.007 0.000 1.048 17 K CA 1.502 57.793 56.287 0.006 0.000 0.926 17 K CB 0.168 32.674 32.500 0.009 0.000 0.713 17 K HN 0.318 nan 8.250 nan 0.000 0.444 18 E N 0.965 121.168 120.200 0.006 0.000 2.023 18 E HA -0.165 4.185 4.350 0.000 0.000 0.196 18 E C 1.905 178.508 176.600 0.004 0.000 1.003 18 E CA 1.854 58.258 56.400 0.008 0.000 0.809 18 E CB -0.221 29.484 29.700 0.007 0.000 0.755 18 E HN 0.392 nan 8.360 nan 0.000 0.449 19 I N 0.226 120.795 120.570 -0.003 0.000 2.151 19 I HA -0.276 3.894 4.170 0.000 0.000 0.243 19 I C 2.460 178.556 176.117 -0.034 0.000 1.080 19 I CA 0.991 62.283 61.300 -0.012 0.000 1.339 19 I CB -0.391 37.601 38.000 -0.014 0.000 1.039 19 I HN 0.227 nan 8.210 nan 0.000 0.409 20 L N 1.115 122.319 121.223 -0.032 0.000 2.012 20 L HA -0.212 4.128 4.340 0.000 0.000 0.210 20 L C 1.870 178.714 176.870 -0.044 0.000 1.073 20 L CA 1.992 56.804 54.840 -0.047 0.000 0.748 20 L CB -0.710 41.339 42.059 -0.017 0.000 0.891 20 L HN 0.243 nan 8.230 nan 0.000 0.431 21 N N -0.237 118.460 118.700 -0.005 0.000 2.501 21 N HA -0.026 4.714 4.740 0.000 0.000 0.195 21 N C 1.666 177.198 175.510 0.036 0.000 1.213 21 N CA 0.316 53.378 53.050 0.020 0.000 0.864 21 N CB 0.013 38.518 38.487 0.031 0.000 0.999 21 N HN 0.443 nan 8.380 nan 0.000 0.454 22 L N 0.138 121.376 121.223 0.024 0.000 1.976 22 L HA -0.210 4.130 4.340 0.000 0.000 0.209 22 L C 2.050 179.029 176.870 0.182 0.000 1.071 22 L CA 1.461 56.351 54.840 0.084 0.000 0.746 22 L CB -0.418 41.693 42.059 0.086 0.000 0.890 22 L HN 0.376 nan 8.230 nan 0.000 0.432 23 H N -1.572 117.512 119.070 0.025 0.000 2.422 23 H HA -0.137 4.419 4.556 0.000 0.000 0.298 23 H C 2.138 177.485 175.328 0.031 0.000 1.098 23 H CA 0.534 56.598 56.048 0.027 0.000 1.315 23 H CB -0.089 29.689 29.762 0.025 0.000 1.382 23 H HN 0.463 nan 8.280 nan 0.000 0.523 24 G N 0.693 109.588 108.800 0.157 0.000 2.404 24 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 24 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 24 G C 1.782 176.732 174.900 0.084 0.000 1.174 24 G CA 0.310 45.469 45.100 0.098 0.000 0.780 24 G HN 0.198 nan 8.290 nan 0.000 0.537 25 R N 0.109 120.655 120.500 0.076 0.000 2.096 25 R HA 0.126 4.467 4.340 0.000 0.000 0.235 25 R C 2.561 178.893 176.300 0.053 0.000 1.127 25 R CA 0.746 56.880 56.100 0.057 0.000 0.968 25 R CB -0.493 29.835 30.300 0.047 0.000 0.861 25 R HN 0.440 nan 8.270 nan 0.000 0.440 26 I N -0.191 120.417 120.570 0.064 0.000 2.286 26 I HA -0.287 3.883 4.170 0.000 0.000 0.248 26 I C 1.799 177.946 176.117 0.050 0.000 1.115 26 I CA 1.341 62.666 61.300 0.042 0.000 1.392 26 I CB -0.150 37.872 38.000 0.038 0.000 1.065 26 I HN 0.170 nan 8.210 nan 0.000 0.418 27 I N 0.138 120.765 120.570 0.095 0.000 2.400 27 I HA -0.180 3.990 4.170 0.000 0.000 0.248 27 I C 2.242 178.465 176.117 0.177 0.000 1.109 27 I CA 1.011 62.418 61.300 0.178 0.000 1.425 27 I CB -0.342 37.760 38.000 0.169 0.000 1.094 27 I HN 0.183 nan 8.210 nan 0.000 0.425 28 E N 0.361 120.628 120.200 0.112 0.000 2.204 28 E HA -0.186 4.164 4.350 0.000 0.000 0.195 28 E C 2.198 178.828 176.600 0.051 0.000 0.990 28 E CA 1.141 57.598 56.400 0.094 0.000 0.821 28 E CB -0.061 29.679 29.700 0.068 0.000 0.750 28 E HN 0.299 nan 8.360 nan 0.000 0.477 29 S N 0.416 116.126 115.700 0.017 0.000 2.338 29 S HA -0.122 4.348 4.470 0.000 0.000 0.218 29 S C 2.075 176.612 174.600 -0.105 0.000 1.032 29 S CA 1.215 59.397 58.200 -0.031 0.000 0.999 29 S CB -0.087 63.094 63.200 -0.031 0.000 0.905 29 S HN 0.355 nan 8.310 nan 0.000 0.439 30 A N -0.304 122.391 122.820 -0.208 0.000 2.016 30 A HA 0.259 4.579 4.320 0.000 0.000 0.217 30 A C 0.314 177.445 177.584 -0.755 0.000 1.162 30 A CA 0.641 52.372 52.037 -0.509 0.000 0.662 30 A CB -0.250 18.331 19.000 -0.697 0.000 0.812 30 A HN 0.501 nan 8.150 nan 0.000 0.450 31 F N -0.147 119.812 119.950 0.015 0.000 2.449 31 F HA 0.323 4.850 4.527 0.000 0.000 0.344 31 F C -1.714 174.106 175.800 0.033 0.000 1.180 31 F CA -2.478 55.536 58.000 0.022 0.000 1.209 31 F CB 1.269 40.279 39.000 0.016 0.000 1.440 31 F HN 0.052 nan 8.300 nan 0.000 0.526 32 P HA -0.195 nan 4.420 nan 0.000 0.223 32 P C 0.734 178.108 177.300 0.123 0.000 1.144 32 P CA 1.442 64.600 63.100 0.096 0.000 0.783 32 P CB 0.362 32.093 31.700 0.053 0.000 0.771 33 E N -0.624 119.681 120.200 0.174 0.000 2.427 33 E HA 0.049 4.399 4.350 0.000 0.000 0.196 33 E C 0.637 177.378 176.600 0.235 0.000 1.028 33 E CA 0.113 56.633 56.400 0.201 0.000 0.864 33 E CB -0.062 29.792 29.700 0.258 0.000 0.813 33 E HN 0.370 nan 8.360 nan 0.000 0.514 34 L N 1.542 122.881 121.223 0.194 0.000 2.295 34 L HA 0.337 4.677 4.340 0.000 0.000 0.285 34 L C -0.161 176.777 176.870 0.113 0.000 1.035 34 L CA -0.834 54.099 54.840 0.156 0.000 0.806 34 L CB 1.135 43.271 42.059 0.128 0.000 1.214 34 L HN -0.226 nan 8.230 nan 0.000 0.426 35 K N 2.884 123.339 120.400 0.092 0.000 2.307 35 K HA 0.552 4.872 4.320 0.000 0.000 0.263 35 K C -1.327 175.297 176.600 0.040 0.000 0.973 35 K CA -0.400 55.925 56.287 0.062 0.000 0.846 35 K CB 1.596 34.127 32.500 0.053 0.000 1.100 35 K HN 0.284 nan 8.250 nan 0.000 0.438 36 V N 4.995 124.930 119.914 0.036 0.000 2.448 36 V HA 0.447 4.567 4.120 0.000 0.000 0.295 36 V C -0.761 175.348 176.094 0.025 0.000 1.025 36 V CA -0.998 61.308 62.300 0.010 0.000 0.859 36 V CB 1.792 33.627 31.823 0.021 0.000 0.988 36 V HN 0.542 nan 8.190 nan 0.000 0.431 37 V N 4.083 124.001 119.914 0.006 0.000 2.347 37 V HA 0.457 4.577 4.120 0.000 0.000 0.280 37 V C 0.222 176.400 176.094 0.141 0.000 1.021 37 V CA -0.145 62.217 62.300 0.102 0.000 0.847 37 V CB 1.628 33.575 31.823 0.207 0.000 0.990 37 V HN 0.910 nan 8.190 nan 0.000 0.444 38 S N 5.484 121.283 115.700 0.165 0.000 2.549 38 S HA 0.799 5.269 4.470 0.000 0.000 0.297 38 S C -0.313 174.422 174.600 0.225 0.000 1.115 38 S CA -0.835 57.475 58.200 0.182 0.000 1.059 38 S CB 1.451 64.703 63.200 0.087 0.000 1.046 38 S HN 0.712 nan 8.310 nan 0.000 0.506 39 R N 0.297 120.942 120.500 0.241 0.000 2.566 39 R HA 0.421 4.761 4.340 0.000 0.000 0.271 39 R C -0.817 175.540 176.300 0.095 0.000 1.071 39 R CA -0.639 55.538 56.100 0.129 0.000 0.915 39 R CB 1.196 31.520 30.300 0.040 0.000 1.228 39 R HN 0.897 nan 8.270 nan 0.000 0.449 40 C N 1.307 120.630 119.300 0.038 0.000 2.464 40 C HA 0.792 5.252 4.460 0.000 0.000 0.398 40 C C 0.835 175.835 174.990 0.016 0.000 1.451 40 C CA -1.020 58.013 59.018 0.026 0.000 1.986 40 C CB -0.145 27.598 27.740 0.006 0.000 2.004 40 C HN 0.861 nan 8.230 nan 0.000 0.530 41 I N -1.408 119.171 120.570 0.016 0.000 2.577 41 I HA 0.558 4.728 4.170 0.000 0.000 0.305 41 I C 0.013 176.132 176.117 0.005 0.000 0.986 41 I CA -0.320 60.986 61.300 0.009 0.000 1.189 41 I CB 0.793 38.803 38.000 0.016 0.000 1.355 41 I HN 0.570 nan 8.210 nan 0.000 0.476 42 E N 1.990 122.190 120.200 -0.001 0.000 2.371 42 E HA 0.064 4.414 4.350 0.000 0.000 0.257 42 E C -0.496 176.107 176.600 0.006 0.000 1.134 42 E CA 0.000 56.400 56.400 -0.000 0.000 0.919 42 E CB 0.404 30.100 29.700 -0.006 0.000 1.025 42 E HN 0.647 nan 8.360 nan 0.000 0.438 43 D N 1.515 121.919 120.400 0.008 0.000 2.755 43 D HA -0.227 4.413 4.640 0.000 0.000 0.227 43 D C -0.075 176.238 176.300 0.021 0.000 1.211 43 D CA 0.914 54.921 54.000 0.013 0.000 0.663 43 D CB -0.654 40.152 40.800 0.009 0.000 0.983 43 D HN 0.277 nan 8.370 nan 0.000 0.407 44 Q N -1.328 118.489 119.800 0.027 0.000 2.706 44 Q HA 0.236 4.576 4.340 0.000 0.000 0.335 44 Q C -2.215 173.814 176.000 0.049 0.000 0.796 44 Q CA -0.917 54.911 55.803 0.042 0.000 1.046 44 Q CB 1.191 29.950 28.738 0.035 0.000 1.448 44 Q HN -0.006 nan 8.270 nan 0.000 0.385 45 P HA -0.194 nan 4.420 nan 0.000 0.214 45 P C -0.064 177.260 177.300 0.040 0.000 1.163 45 P CA 1.491 64.612 63.100 0.035 0.000 0.889 45 P CB 0.264 31.981 31.700 0.029 0.000 0.790 46 K N -0.340 120.103 120.400 0.071 0.000 2.596 46 K HA 0.301 4.621 4.320 0.000 0.000 0.211 46 K C 1.121 177.815 176.600 0.156 0.000 1.046 46 K CA 0.089 56.409 56.287 0.054 0.000 1.202 46 K CB -0.467 32.029 32.500 -0.008 0.000 0.925 46 K HN 0.122 nan 8.250 nan 0.000 0.486 47 G N 2.123 111.001 108.800 0.130 0.000 2.578 47 G HA2 -0.316 3.644 3.960 0.000 0.000 0.284 47 G HA3 -0.316 3.644 3.960 0.000 0.000 0.284 47 G C -0.152 174.865 174.900 0.196 0.000 1.283 47 G CA -0.409 44.772 45.100 0.135 0.000 0.944 47 G HN 0.314 nan 8.290 nan 0.000 0.558 48 I N 1.448 122.110 120.570 0.153 0.000 2.330 48 I HA 0.410 4.580 4.170 0.000 0.000 0.286 48 I C 0.561 176.767 176.117 0.148 0.000 1.025 48 I CA -0.444 60.908 61.300 0.088 0.000 1.197 48 I CB 0.891 38.913 38.000 0.037 0.000 1.358 48 I HN 0.658 nan 8.210 nan 0.000 0.467 49 Y N 4.168 124.471 120.300 0.005 0.000 2.448 49 Y HA 0.408 4.958 4.550 0.000 0.000 0.257 49 Y C 0.075 175.974 175.900 -0.001 0.000 1.089 49 Y CA -0.843 57.259 58.100 0.002 0.000 1.245 49 Y CB -0.112 38.349 38.460 0.001 0.000 1.282 49 Y HN 0.571 nan 8.280 nan 0.000 0.529 50 N N -0.891 117.589 118.700 -0.367 0.000 3.344 50 N HA 0.117 4.857 4.740 0.000 0.000 0.296 50 N C 0.458 175.849 175.510 -0.199 0.000 1.571 50 N CA -0.322 52.582 53.050 -0.243 0.000 0.844 50 N CB 0.695 39.017 38.487 -0.275 0.000 1.718 50 N HN 0.063 nan 8.380 nan 0.000 0.589 51 E N -0.231 119.890 120.200 -0.132 0.000 2.037 51 E HA -0.359 3.991 4.350 0.000 0.000 0.214 51 E C 1.035 177.570 176.600 -0.107 0.000 1.041 51 E CA 1.813 58.156 56.400 -0.094 0.000 0.872 51 E CB -0.245 29.416 29.700 -0.065 0.000 0.785 51 E HN 0.652 nan 8.360 nan 0.000 0.476 52 E N -0.391 119.738 120.200 -0.118 0.000 2.160 52 E HA -0.176 4.174 4.350 0.000 0.000 0.195 52 E C 2.110 178.634 176.600 -0.128 0.000 0.991 52 E CA 1.829 58.167 56.400 -0.103 0.000 0.810 52 E CB -0.167 29.481 29.700 -0.087 0.000 0.742 52 E HN 0.552 nan 8.360 nan 0.000 0.466 53 T N -1.326 113.098 114.554 -0.218 0.000 2.904 53 T HA -0.163 4.187 4.350 0.000 0.000 0.267 53 T C 1.774 176.399 174.700 -0.124 0.000 1.059 53 T CA 1.363 63.331 62.100 -0.219 0.000 1.137 53 T CB -0.110 68.485 68.868 -0.455 0.000 0.879 53 T HN 0.117 nan 8.240 nan 0.000 0.467 54 E N 1.873 122.004 120.200 -0.113 0.000 2.046 54 E HA -0.076 4.274 4.350 0.000 0.000 0.190 54 E C 2.388 178.963 176.600 -0.041 0.000 0.982 54 E CA 1.118 57.481 56.400 -0.061 0.000 0.800 54 E CB -0.432 29.236 29.700 -0.053 0.000 0.756 54 E HN 0.544 nan 8.360 nan 0.000 0.449 55 R N 0.341 120.813 120.500 -0.046 0.000 2.120 55 R HA -0.108 4.232 4.340 0.000 0.000 0.234 55 R C 2.451 178.736 176.300 -0.026 0.000 1.123 55 R CA 1.425 57.506 56.100 -0.032 0.000 0.975 55 R CB -0.315 29.965 30.300 -0.033 0.000 0.866 55 R HN 0.431 nan 8.270 nan 0.000 0.446 56 E N 0.673 120.853 120.200 -0.034 0.000 2.072 56 E HA -0.159 4.191 4.350 0.000 0.000 0.191 56 E C 1.613 178.206 176.600 -0.012 0.000 0.985 56 E CA 1.266 57.652 56.400 -0.023 0.000 0.801 56 E CB 0.028 29.711 29.700 -0.030 0.000 0.750 56 E HN 0.368 nan 8.360 nan 0.000 0.452 57 A N 0.457 123.271 122.820 -0.010 0.000 2.178 57 A HA -0.029 4.291 4.320 0.000 0.000 0.211 57 A C 1.806 179.393 177.584 0.005 0.000 1.157 57 A CA 0.519 52.557 52.037 0.002 0.000 0.780 57 A CB -0.187 18.818 19.000 0.009 0.000 0.828 57 A HN 0.328 nan 8.150 nan 0.000 0.476 58 E N 0.600 120.800 120.200 -0.001 0.000 2.058 58 E HA -0.166 4.184 4.350 0.000 0.000 0.194 58 E C -0.569 176.034 176.600 0.006 0.000 0.997 58 E CA 1.705 58.107 56.400 0.003 0.000 0.801 58 E CB -0.406 29.293 29.700 -0.003 0.000 0.746 58 E HN 0.517 nan 8.360 nan 0.000 0.450 59 P HA -0.134 nan 4.420 nan 0.000 0.220 59 P C 0.640 177.943 177.300 0.004 0.000 1.152 59 P CA 1.377 64.479 63.100 0.003 0.000 0.812 59 P CB 0.026 31.725 31.700 -0.001 0.000 0.792 60 K N -0.133 120.269 120.400 0.005 0.000 2.057 60 K HA -0.049 4.271 4.320 0.000 0.000 0.206 60 K C 2.366 178.975 176.600 0.014 0.000 1.050 60 K CA 1.140 57.430 56.287 0.005 0.000 0.935 60 K CB -0.560 31.943 32.500 0.005 0.000 0.715 60 K HN 0.160 nan 8.250 nan 0.000 0.439 61 I N 1.226 121.810 120.570 0.023 0.000 2.179 61 I HA -0.286 3.884 4.170 0.000 0.000 0.242 61 I C 2.320 178.463 176.117 0.044 0.000 1.088 61 I CA 1.293 62.618 61.300 0.041 0.000 1.357 61 I CB -0.311 37.712 38.000 0.038 0.000 1.051 61 I HN 0.103 nan 8.210 nan 0.000 0.409 62 I N 0.412 120.999 120.570 0.029 0.000 2.118 62 I HA -0.338 3.832 4.170 0.000 0.000 0.241 62 I C 2.734 178.868 176.117 0.027 0.000 1.070 62 I CA 1.640 62.956 61.300 0.028 0.000 1.327 62 I CB -0.427 37.583 38.000 0.016 0.000 1.034 62 I HN 0.164 nan 8.210 nan 0.000 0.405 63 R N -0.035 120.473 120.500 0.014 0.000 2.115 63 R HA -0.126 4.214 4.340 0.000 0.000 0.230 63 R C 2.197 178.492 176.300 -0.008 0.000 1.111 63 R CA 1.004 57.105 56.100 0.001 0.000 0.976 63 R CB -0.208 30.086 30.300 -0.010 0.000 0.870 63 R HN 0.194 nan 8.270 nan 0.000 0.445 64 L N 0.009 121.232 121.223 0.001 0.000 2.093 64 L HA -0.058 4.282 4.340 0.000 0.000 0.208 64 L C 2.228 179.137 176.870 0.065 0.000 1.085 64 L CA 1.686 56.509 54.840 -0.029 0.000 0.755 64 L CB -0.529 41.538 42.059 0.013 0.000 0.904 64 L HN 0.143 nan 8.230 nan 0.000 0.435 65 A N -1.085 121.816 122.820 0.134 0.000 1.930 65 A HA -0.195 4.125 4.320 0.000 0.000 0.217 65 A C 2.331 179.998 177.584 0.138 0.000 1.175 65 A CA 1.488 53.638 52.037 0.189 0.000 0.627 65 A CB -0.347 18.723 19.000 0.117 0.000 0.815 65 A HN 0.353 nan 8.150 nan 0.000 0.443 66 K N -0.636 119.807 120.400 0.071 0.000 2.026 66 K HA -0.195 4.125 4.320 0.000 0.000 0.208 66 K C 2.153 178.779 176.600 0.044 0.000 1.048 66 K CA 1.591 57.906 56.287 0.048 0.000 0.929 66 K CB -0.133 32.380 32.500 0.022 0.000 0.713 66 K HN 0.479 nan 8.250 nan 0.000 0.439 67 E N 0.845 121.048 120.200 0.004 0.000 2.038 67 E HA -0.190 4.160 4.350 0.000 0.000 0.195 67 E C 1.738 178.341 176.600 0.005 0.000 1.000 67 E CA 1.463 57.837 56.400 -0.043 0.000 0.803 67 E CB -0.337 29.276 29.700 -0.144 0.000 0.750 67 E HN 0.128 nan 8.360 nan 0.000 0.448 68 F N 1.393 121.347 119.950 0.008 0.000 2.087 68 F HA -0.181 4.346 4.527 0.000 0.000 0.299 68 F C 2.490 178.296 175.800 0.010 0.000 1.100 68 F CA 1.963 59.969 58.000 0.010 0.000 1.226 68 F CB -0.746 38.261 39.000 0.011 0.000 0.983 68 F HN 0.266 nan 8.300 nan 0.000 0.479 69 E N -0.068 120.261 120.200 0.215 0.000 2.110 69 E HA -0.208 4.142 4.350 0.000 0.000 0.193 69 E C 2.421 179.073 176.600 0.087 0.000 0.988 69 E CA 1.019 57.491 56.400 0.120 0.000 0.804 69 E CB -0.025 29.724 29.700 0.081 0.000 0.745 69 E HN 0.336 nan 8.360 nan 0.000 0.458 70 R N 0.397 120.939 120.500 0.070 0.000 2.091 70 R HA -0.141 4.199 4.340 0.000 0.000 0.238 70 R C 1.968 178.297 176.300 0.049 0.000 1.136 70 R CA 1.610 57.736 56.100 0.043 0.000 0.959 70 R CB -0.255 30.058 30.300 0.022 0.000 0.856 70 R HN 0.347 nan 8.270 nan 0.000 0.437 71 E N -0.232 120.010 120.200 0.070 0.000 2.516 71 E HA 0.009 4.359 4.350 0.000 0.000 0.199 71 E C 0.734 177.385 176.600 0.086 0.000 1.069 71 E CA 0.418 56.864 56.400 0.076 0.000 0.876 71 E CB 0.165 29.925 29.700 0.099 0.000 0.843 71 E HN 0.540 nan 8.360 nan 0.000 0.530 72 G N 1.786 110.635 108.800 0.082 0.000 2.160 72 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 72 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 72 G C 0.512 175.454 174.900 0.070 0.000 1.022 72 G CA 0.270 45.410 45.100 0.067 0.000 0.741 72 G HN 0.290 nan 8.290 nan 0.000 0.508 73 V N -2.640 117.328 119.914 0.090 0.000 2.963 73 V HA 0.400 4.521 4.120 0.000 0.000 0.306 73 V C 1.291 177.402 176.094 0.029 0.000 1.077 73 V CA 0.420 62.749 62.300 0.049 0.000 1.124 73 V CB 1.070 32.888 31.823 -0.007 0.000 0.987 73 V HN 0.151 nan 8.190 nan 0.000 0.487 74 D N 2.178 122.595 120.400 0.028 0.000 2.269 74 D HA 0.272 4.912 4.640 0.000 0.000 0.208 74 D C 0.671 176.963 176.300 -0.014 0.000 0.963 74 D CA 1.848 55.871 54.000 0.039 0.000 0.864 74 D CB 0.756 41.628 40.800 0.120 0.000 0.936 74 D HN 0.967 nan 8.370 nan 0.000 0.505 75 A N -0.088 122.701 122.820 -0.052 0.000 2.566 75 A HA 0.511 4.831 4.320 0.000 0.000 0.290 75 A C -1.721 175.790 177.584 -0.123 0.000 1.071 75 A CA -0.644 51.345 52.037 -0.079 0.000 0.658 75 A CB 1.185 20.125 19.000 -0.100 0.000 1.285 75 A HN -0.073 nan 8.150 nan 0.000 0.427 76 I N 0.663 121.171 120.570 -0.104 0.000 2.530 76 I HA 0.556 4.726 4.170 0.000 0.000 0.297 76 I C -0.592 175.469 176.117 -0.093 0.000 1.011 76 I CA -0.574 60.652 61.300 -0.124 0.000 1.107 76 I CB 1.415 39.387 38.000 -0.047 0.000 1.285 76 I HN 0.548 nan 8.210 nan 0.000 0.436 77 I N 6.065 126.577 120.570 -0.098 0.000 2.447 77 I HA 0.389 4.559 4.170 0.000 0.000 0.287 77 I C -0.338 175.772 176.117 -0.011 0.000 1.023 77 I CA -0.454 60.815 61.300 -0.051 0.000 1.083 77 I CB 2.344 40.314 38.000 -0.050 0.000 1.245 77 I HN 0.325 nan 8.210 nan 0.000 0.434 78 I N 5.206 125.782 120.570 0.010 0.000 2.313 78 I HA 0.120 4.290 4.170 0.000 0.000 0.286 78 I C 0.583 176.732 176.117 0.055 0.000 1.091 78 I CA -0.030 61.293 61.300 0.038 0.000 1.216 78 I CB 0.844 38.864 38.000 0.034 0.000 1.434 78 I HN 0.514 nan 8.210 nan 0.000 0.487 79 S N 4.713 120.470 115.700 0.094 0.000 3.570 79 S HA 0.025 4.495 4.470 0.000 0.000 0.259 79 S C -0.310 174.375 174.600 0.143 0.000 1.150 79 S CA 0.053 58.347 58.200 0.158 0.000 1.139 79 S CB -0.604 62.822 63.200 0.376 0.000 1.624 79 S HN 0.705 nan 8.310 nan 0.000 0.525 80 C N 2.176 121.526 119.300 0.084 0.000 2.924 80 C HA 0.551 5.011 4.460 0.000 0.000 0.400 80 C C 1.023 176.037 174.990 0.040 0.000 1.032 80 C CA -0.672 58.388 59.018 0.070 0.000 1.236 80 C CB 0.055 27.832 27.740 0.061 0.000 1.660 80 C HN 0.706 nan 8.230 nan 0.000 0.510 81 A N 3.212 126.051 122.820 0.032 0.000 2.259 81 A HA 0.281 4.601 4.320 0.000 0.000 0.212 81 A C 1.719 179.312 177.584 0.016 0.000 1.178 81 A CA 1.691 53.738 52.037 0.016 0.000 0.734 81 A CB -0.140 18.866 19.000 0.010 0.000 0.774 81 A HN 1.709 nan 8.150 nan 0.000 0.481 82 A N -1.160 121.672 122.820 0.021 0.000 2.348 82 A HA 0.397 4.717 4.320 0.000 0.000 0.224 82 A C 0.336 177.927 177.584 0.013 0.000 1.227 82 A CA 0.422 52.468 52.037 0.016 0.000 0.885 82 A CB -0.108 18.902 19.000 0.018 0.000 0.933 82 A HN 0.321 nan 8.150 nan 0.000 0.506 83 D N 0.285 120.694 120.400 0.015 0.000 2.704 83 D HA -0.111 4.529 4.640 0.000 0.000 0.232 83 D C -2.389 173.919 176.300 0.012 0.000 1.183 83 D CA 1.189 55.197 54.000 0.013 0.000 0.647 83 D CB -0.964 39.840 40.800 0.008 0.000 1.013 83 D HN 0.421 nan 8.370 nan 0.000 0.415 84 P HA 0.257 nan 4.420 nan 0.000 0.269 84 P C 0.433 177.742 177.300 0.014 0.000 1.252 84 P CA 0.625 63.733 63.100 0.013 0.000 0.780 84 P CB 1.324 33.034 31.700 0.015 0.000 0.829 85 A N 2.691 125.516 122.820 0.010 0.000 2.945 85 A HA -0.167 4.153 4.320 0.000 0.000 0.251 85 A C 1.153 178.745 177.584 0.013 0.000 1.355 85 A CA 0.891 52.934 52.037 0.011 0.000 0.905 85 A CB -2.432 16.576 19.000 0.014 0.000 1.104 85 A HN 0.327 nan 8.150 nan 0.000 0.733 86 V N -0.715 119.205 119.914 0.011 0.000 2.591 86 V HA -0.151 3.969 4.120 0.000 0.000 0.249 86 V C 2.213 178.311 176.094 0.006 0.000 1.053 86 V CA 2.251 64.556 62.300 0.009 0.000 1.068 86 V CB -0.351 31.476 31.823 0.007 0.000 0.689 86 V HN 0.726 nan 8.190 nan 0.000 0.462 87 E N 0.102 120.304 120.200 0.004 0.000 2.112 87 E HA -0.153 4.197 4.350 0.000 0.000 0.190 87 E C 2.225 178.827 176.600 0.004 0.000 0.979 87 E CA 0.862 57.264 56.400 0.003 0.000 0.814 87 E CB -0.035 29.666 29.700 0.002 0.000 0.762 87 E HN 0.566 nan 8.360 nan 0.000 0.460 88 K N 0.452 120.855 120.400 0.005 0.000 2.025 88 K HA -0.080 4.240 4.320 0.000 0.000 0.207 88 K C 2.149 178.754 176.600 0.009 0.000 1.049 88 K CA 0.993 57.284 56.287 0.006 0.000 0.933 88 K CB -0.093 32.411 32.500 0.006 0.000 0.714 88 K HN -0.055 nan 8.250 nan 0.000 0.438 89 V N 1.558 121.480 119.914 0.012 0.000 2.490 89 V HA -0.232 3.888 4.120 0.000 0.000 0.250 89 V C 2.231 178.333 176.094 0.013 0.000 1.061 89 V CA 1.597 63.907 62.300 0.017 0.000 1.064 89 V CB -0.480 31.357 31.823 0.024 0.000 0.670 89 V HN 0.263 nan 8.190 nan 0.000 0.461 90 R N -0.007 120.498 120.500 0.007 0.000 2.081 90 R HA -0.138 4.202 4.340 0.000 0.000 0.235 90 R C 2.352 178.654 176.300 0.003 0.000 1.131 90 R CA 1.388 57.489 56.100 0.003 0.000 0.960 90 R CB -0.248 30.052 30.300 -0.001 0.000 0.856 90 R HN 0.472 nan 8.270 nan 0.000 0.436 91 K N 0.320 120.722 120.400 0.004 0.000 2.283 91 K HA -0.054 4.266 4.320 0.000 0.000 0.202 91 K C 1.891 178.494 176.600 0.005 0.000 1.048 91 K CA 0.803 57.092 56.287 0.003 0.000 0.948 91 K CB 0.126 32.628 32.500 0.003 0.000 0.742 91 K HN 0.223 nan 8.250 nan 0.000 0.458 92 L N 0.159 121.387 121.223 0.008 0.000 2.168 92 L HA 0.040 4.380 4.340 0.000 0.000 0.203 92 L C 0.547 177.424 176.870 0.012 0.000 1.078 92 L CA 0.202 55.048 54.840 0.010 0.000 0.780 92 L CB -0.142 41.926 42.059 0.014 0.000 0.939 92 L HN 0.014 nan 8.230 nan 0.000 0.451 93 L N -0.725 120.506 121.223 0.014 0.000 2.375 93 L HA 0.186 4.526 4.340 0.000 0.000 0.268 93 L C 1.312 178.186 176.870 0.008 0.000 1.058 93 L CA 0.399 55.248 54.840 0.015 0.000 0.803 93 L CB 1.453 43.526 42.059 0.022 0.000 1.212 93 L HN -0.019 nan 8.230 nan 0.000 0.451 94 S N 0.255 115.959 115.700 0.008 0.000 2.492 94 S HA 0.218 4.688 4.470 0.000 0.000 0.218 94 S C 0.672 175.270 174.600 -0.004 0.000 1.016 94 S CA -0.310 57.891 58.200 0.002 0.000 0.916 94 S CB -0.523 62.680 63.200 0.004 0.000 0.791 94 S HN 0.460 nan 8.310 nan 0.000 0.513 95 I N -0.012 120.557 120.570 -0.001 0.000 2.945 95 I HA 0.506 4.676 4.170 0.000 0.000 0.292 95 I C -2.919 173.185 176.117 -0.022 0.000 1.093 95 I CA -2.530 58.764 61.300 -0.010 0.000 1.336 95 I CB -0.277 37.721 38.000 -0.002 0.000 1.435 95 I HN -0.176 nan 8.210 nan 0.000 0.593 96 P HA 0.161 nan 4.420 nan 0.000 0.268 96 P C -1.020 176.252 177.300 -0.046 0.000 1.204 96 P CA -0.061 63.008 63.100 -0.051 0.000 0.768 96 P CB 0.881 32.532 31.700 -0.081 0.000 0.842 97 V N 5.405 125.298 119.914 -0.036 0.000 2.376 97 V HA 0.311 4.431 4.120 0.000 0.000 0.287 97 V C 0.031 176.108 176.094 -0.029 0.000 1.015 97 V CA -0.452 61.831 62.300 -0.028 0.000 0.834 97 V CB 1.183 33.000 31.823 -0.011 0.000 1.001 97 V HN 0.344 nan 8.190 nan 0.000 0.428 98 I N 3.909 124.456 120.570 -0.037 0.000 2.359 98 I HA 0.695 4.865 4.170 0.000 0.000 0.294 98 I C 0.883 176.987 176.117 -0.021 0.000 0.987 98 I CA 0.217 61.496 61.300 -0.035 0.000 1.225 98 I CB 1.726 39.694 38.000 -0.055 0.000 1.366 98 I HN 0.659 nan 8.210 nan 0.000 0.466 99 G N 3.387 112.179 108.800 -0.013 0.000 2.379 99 G HA2 0.551 4.511 3.960 0.000 0.000 0.327 99 G HA3 0.551 4.511 3.960 0.000 0.000 0.327 99 G C 0.589 175.485 174.900 -0.006 0.000 1.145 99 G CA -0.239 44.859 45.100 -0.003 0.000 0.905 99 G HN 0.801 nan 8.290 nan 0.000 0.466 100 A N 1.677 124.497 122.820 0.000 0.000 2.015 100 A HA 0.119 4.439 4.320 0.000 0.000 0.219 100 A C 2.401 179.980 177.584 -0.008 0.000 1.163 100 A CA 2.190 54.222 52.037 -0.008 0.000 0.646 100 A CB -0.465 18.532 19.000 -0.004 0.000 0.806 100 A HN 0.903 nan 8.150 nan 0.000 0.448 101 G N -0.033 108.767 108.800 -0.000 0.000 2.404 101 G HA2 -0.101 3.859 3.960 0.000 0.000 0.213 101 G HA3 -0.101 3.859 3.960 0.000 0.000 0.213 101 G C 1.940 176.838 174.900 -0.002 0.000 1.189 101 G CA 1.398 46.498 45.100 -0.000 0.000 0.796 101 G HN 0.791 nan 8.290 nan 0.000 0.532 102 S N 0.512 116.212 115.700 -0.001 0.000 2.423 102 S HA -0.042 4.428 4.470 0.000 0.000 0.231 102 S C 2.382 176.981 174.600 -0.003 0.000 1.014 102 S CA 1.656 59.856 58.200 -0.001 0.000 0.965 102 S CB -0.222 62.977 63.200 -0.001 0.000 0.785 102 S HN 0.193 nan 8.310 nan 0.000 0.495 103 S N 0.911 116.607 115.700 -0.007 0.000 2.345 103 S HA 0.012 4.482 4.470 0.000 0.000 0.219 103 S C 1.944 176.541 174.600 -0.005 0.000 1.031 103 S CA 1.024 59.218 58.200 -0.010 0.000 0.984 103 S CB -0.638 62.551 63.200 -0.018 0.000 0.874 103 S HN 0.408 nan 8.310 nan 0.000 0.451 104 V N 2.327 122.234 119.914 -0.011 0.000 2.343 104 V HA -0.146 3.974 4.120 0.000 0.000 0.247 104 V C 2.428 178.516 176.094 -0.011 0.000 1.051 104 V CA 2.340 64.629 62.300 -0.018 0.000 1.036 104 V CB -0.709 31.098 31.823 -0.027 0.000 0.654 104 V HN 0.697 nan 8.190 nan 0.000 0.451 105 S N 0.395 116.092 115.700 -0.005 0.000 2.406 105 S HA -0.006 4.464 4.470 0.000 0.000 0.228 105 S C 2.067 176.675 174.600 0.013 0.000 1.020 105 S CA 1.168 59.369 58.200 0.002 0.000 0.965 105 S CB -0.471 62.730 63.200 0.002 0.000 0.798 105 S HN 0.756 nan 8.310 nan 0.000 0.488 106 A N 1.610 124.437 122.820 0.013 0.000 1.897 106 A HA 0.243 4.563 4.320 0.000 0.000 0.215 106 A C 2.106 179.713 177.584 0.039 0.000 1.181 106 A CA 1.029 53.076 52.037 0.017 0.000 0.620 106 A CB -0.717 18.287 19.000 0.005 0.000 0.821 106 A HN 0.433 nan 8.150 nan 0.000 0.443 107 L N -0.365 120.888 121.223 0.050 0.000 2.275 107 L HA -0.015 4.325 4.340 0.000 0.000 0.215 107 L C 2.822 179.809 176.870 0.196 0.000 1.119 107 L CA 1.444 56.357 54.840 0.121 0.000 0.790 107 L CB -0.798 41.323 42.059 0.105 0.000 0.919 107 L HN 0.399 nan 8.230 nan 0.000 0.443 108 A N -0.699 122.171 122.820 0.082 0.000 1.873 108 A HA -0.135 4.185 4.320 0.000 0.000 0.215 108 A C 2.201 179.865 177.584 0.132 0.000 1.186 108 A CA 1.348 53.421 52.037 0.061 0.000 0.616 108 A CB -0.717 18.285 19.000 0.004 0.000 0.823 108 A HN 0.361 nan 8.150 nan 0.000 0.442 109 L N -0.698 120.578 121.223 0.089 0.000 2.456 109 L HA -0.109 4.231 4.340 0.000 0.000 0.224 109 L C 2.559 179.472 176.870 0.071 0.000 1.148 109 L CA 0.628 55.509 54.840 0.067 0.000 0.825 109 L CB -0.262 41.818 42.059 0.035 0.000 0.937 109 L HN 0.438 nan 8.230 nan 0.000 0.450 110 A N -1.875 121.011 122.820 0.109 0.000 2.251 110 A HA -0.013 4.307 4.320 0.000 0.000 0.209 110 A C 1.336 178.884 177.584 -0.060 0.000 1.187 110 A CA 0.460 52.507 52.037 0.018 0.000 0.823 110 A CB -0.248 18.749 19.000 -0.004 0.000 0.846 110 A HN 0.396 nan 8.150 nan 0.000 0.486 111 Y N -1.000 119.292 120.300 -0.014 0.000 2.453 111 Y HA 0.435 4.985 4.550 0.000 0.000 0.247 111 Y C 1.116 177.011 175.900 -0.009 0.000 1.124 111 Y CA 0.136 58.230 58.100 -0.011 0.000 1.243 111 Y CB 1.012 39.467 38.460 -0.009 0.000 1.213 111 Y HN 0.338 nan 8.280 nan 0.000 0.523 112 G N -0.573 108.300 108.800 0.121 0.000 2.368 112 G HA2 0.170 4.130 3.960 0.000 0.000 0.301 112 G HA3 0.170 4.130 3.960 0.000 0.000 0.301 112 G C -0.568 174.362 174.900 0.050 0.000 1.640 112 G CA -0.969 44.172 45.100 0.069 0.000 0.941 112 G HN -0.132 nan 8.290 nan 0.000 0.695 113 R N -0.330 120.188 120.500 0.030 0.000 2.240 113 R HA 0.169 4.509 4.340 0.000 0.000 0.203 113 R C 1.357 177.669 176.300 0.020 0.000 1.011 113 R CA 0.521 56.635 56.100 0.022 0.000 1.007 113 R CB 0.105 30.413 30.300 0.014 0.000 0.911 113 R HN 0.372 nan 8.270 nan 0.000 0.468 114 R N 1.056 121.569 120.500 0.021 0.000 2.408 114 R HA 0.214 4.554 4.340 0.000 0.000 0.308 114 R C -0.819 175.492 176.300 0.018 0.000 1.210 114 R CA -0.191 55.919 56.100 0.017 0.000 1.115 114 R CB 0.749 31.058 30.300 0.015 0.000 1.127 114 R HN -0.086 nan 8.270 nan 0.000 0.523 115 V N 1.030 120.953 119.914 0.015 0.000 2.612 115 V HA 0.665 4.785 4.120 0.000 0.000 0.301 115 V C 0.785 176.883 176.094 0.007 0.000 1.046 115 V CA -0.810 61.497 62.300 0.012 0.000 0.946 115 V CB 1.997 33.828 31.823 0.013 0.000 1.003 115 V HN 0.806 nan 8.190 nan 0.000 0.459 116 G N 1.641 110.442 108.800 0.001 0.000 2.591 116 G HA2 0.630 4.590 3.960 0.000 0.000 0.306 116 G HA3 0.630 4.590 3.960 0.000 0.000 0.306 116 G C -1.553 173.347 174.900 -0.001 0.000 1.334 116 G CA -0.498 44.603 45.100 0.002 0.000 0.981 116 G HN 0.538 nan 8.290 nan 0.000 0.491 117 V N 2.525 122.443 119.914 0.006 0.000 2.384 117 V HA 0.427 4.547 4.120 0.000 0.000 0.287 117 V C -0.022 176.082 176.094 0.017 0.000 1.020 117 V CA -0.747 61.557 62.300 0.007 0.000 0.850 117 V CB 1.606 33.435 31.823 0.011 0.000 0.987 117 V HN 0.661 nan 8.190 nan 0.000 0.436 118 L N 5.568 126.798 121.223 0.011 0.000 2.272 118 L HA 0.491 4.831 4.340 0.000 0.000 0.284 118 L C 0.034 176.924 176.870 0.035 0.000 1.045 118 L CA -0.096 54.758 54.840 0.024 0.000 0.842 118 L CB 0.762 42.824 42.059 0.004 0.000 1.224 118 L HN 0.735 nan 8.230 nan 0.000 0.430 119 N N 2.686 121.425 118.700 0.066 0.000 2.531 119 N HA 0.408 5.148 4.740 0.000 0.000 0.301 119 N C 0.188 175.747 175.510 0.080 0.000 1.310 119 N CA -0.604 52.479 53.050 0.054 0.000 0.949 119 N CB 0.936 39.441 38.487 0.030 0.000 1.111 119 N HN 0.515 nan 8.380 nan 0.000 0.565 120 L N -2.351 118.900 121.223 0.047 0.000 2.769 120 L HA 0.298 4.638 4.340 0.000 0.000 0.175 120 L C 1.320 178.204 176.870 0.022 0.000 1.099 120 L CA 0.752 55.628 54.840 0.059 0.000 0.876 120 L CB -0.242 41.835 42.059 0.030 0.000 1.498 120 L HN 0.628 nan 8.230 nan 0.000 0.499 121 T N -1.945 112.588 114.554 -0.035 0.000 2.966 121 T HA 0.301 4.651 4.350 0.000 0.000 0.254 121 T C 0.364 175.004 174.700 -0.100 0.000 0.961 121 T CA -0.057 62.001 62.100 -0.071 0.000 0.915 121 T CB 0.151 69.004 68.868 -0.024 0.000 1.186 121 T HN 0.100 nan 8.240 nan 0.000 0.505 122 E N 1.432 121.594 120.200 -0.063 0.000 2.284 122 E HA 0.526 4.876 4.350 0.000 0.000 0.255 122 E C -0.449 176.114 176.600 -0.062 0.000 1.052 122 E CA -0.726 55.650 56.400 -0.039 0.000 0.904 122 E CB 0.945 30.655 29.700 0.016 0.000 1.217 122 E HN 0.174 nan 8.360 nan 0.000 0.438 123 E N -0.201 119.979 120.200 -0.033 0.000 2.283 123 E HA 0.195 4.545 4.350 0.000 0.000 0.267 123 E C -0.716 175.880 176.600 -0.007 0.000 1.045 123 E CA -0.323 56.061 56.400 -0.026 0.000 0.884 123 E CB 0.914 30.604 29.700 -0.016 0.000 1.106 123 E HN 0.452 nan 8.360 nan 0.000 0.408 124 T N 4.949 119.503 114.554 -0.000 0.000 2.866 124 T HA 0.064 4.414 4.350 0.000 0.000 0.293 124 T C -2.256 172.448 174.700 0.005 0.000 1.005 124 T CA -0.639 61.464 62.100 0.006 0.000 1.162 124 T CB 0.124 68.998 68.868 0.009 0.000 0.968 124 T HN 0.275 nan 8.240 nan 0.000 0.530 125 P HA 0.029 nan 4.420 nan 0.000 0.267 125 P C 1.123 178.426 177.300 0.005 0.000 1.200 125 P CA -0.451 62.653 63.100 0.007 0.000 0.772 125 P CB 0.577 32.282 31.700 0.009 0.000 0.855 126 K N 2.256 122.657 120.400 0.003 0.000 2.209 126 K HA -0.102 4.218 4.320 0.000 0.000 0.204 126 K C 1.632 178.233 176.600 0.003 0.000 1.048 126 K CA 1.310 57.598 56.287 0.002 0.000 0.940 126 K CB -1.331 31.169 32.500 -0.000 0.000 0.729 126 K HN 0.270 nan 8.250 nan 0.000 0.451 127 V N 2.091 122.007 119.914 0.003 0.000 2.307 127 V HA -0.181 3.939 4.120 0.000 0.000 0.245 127 V C 2.273 178.369 176.094 0.003 0.000 1.045 127 V CA 1.271 63.573 62.300 0.003 0.000 1.024 127 V CB -0.212 31.613 31.823 0.004 0.000 0.651 127 V HN 0.303 nan 8.190 nan 0.000 0.449 128 I N -0.475 120.097 120.570 0.004 0.000 2.493 128 I HA -0.192 3.978 4.170 0.000 0.000 0.254 128 I C 2.773 178.892 176.117 0.005 0.000 1.160 128 I CA 1.477 62.779 61.300 0.004 0.000 1.445 128 I CB -0.436 37.566 38.000 0.003 0.000 1.086 128 I HN 0.251 nan 8.210 nan 0.000 0.433 129 R N 0.229 120.732 120.500 0.005 0.000 2.066 129 R HA -0.091 4.250 4.340 0.000 0.000 0.232 129 R C 2.547 178.850 176.300 0.005 0.000 1.131 129 R CA 1.550 57.654 56.100 0.005 0.000 0.955 129 R CB -0.125 30.178 30.300 0.005 0.000 0.851 129 R HN 0.215 nan 8.270 nan 0.000 0.432 130 S N 0.622 116.324 115.700 0.004 0.000 2.383 130 S HA -0.066 4.405 4.470 0.000 0.000 0.227 130 S C 1.885 176.487 174.600 0.004 0.000 1.026 130 S CA 0.950 59.152 58.200 0.004 0.000 0.981 130 S CB -0.069 63.132 63.200 0.003 0.000 0.818 130 S HN 0.229 nan 8.310 nan 0.000 0.472 131 I N 1.081 121.654 120.570 0.004 0.000 2.193 131 I HA -0.127 4.043 4.170 0.000 0.000 0.240 131 I C 2.036 178.156 176.117 0.006 0.000 1.084 131 I CA 1.081 62.384 61.300 0.005 0.000 1.365 131 I CB -0.360 37.643 38.000 0.005 0.000 1.064 131 I HN 0.223 nan 8.210 nan 0.000 0.410 132 L N 0.331 121.558 121.223 0.007 0.000 2.093 132 L HA -0.059 4.281 4.340 0.000 0.000 0.208 132 L C 1.876 178.750 176.870 0.008 0.000 1.085 132 L CA 1.019 55.864 54.840 0.008 0.000 0.755 132 L CB -1.234 40.830 42.059 0.008 0.000 0.904 132 L HN 0.539 nan 8.230 nan 0.000 0.435 133 G N 1.481 110.285 108.800 0.007 0.000 2.660 133 G HA2 -0.486 3.474 3.960 0.000 0.000 0.321 133 G HA3 -0.486 3.474 3.960 0.000 0.000 0.321 133 G C 0.789 175.693 174.900 0.007 0.000 1.246 133 G CA 0.647 45.750 45.100 0.006 0.000 1.000 133 G HN 0.516 nan 8.290 nan 0.000 0.550 134 N N 1.903 120.607 118.700 0.006 0.000 2.512 134 N HA -0.050 4.690 4.740 0.000 0.000 0.183 134 N C 1.403 176.918 175.510 0.008 0.000 1.073 134 N CA 1.580 54.634 53.050 0.007 0.000 0.911 134 N CB -0.456 38.034 38.487 0.006 0.000 0.964 134 N HN 0.524 nan 8.380 nan 0.000 0.447 135 N N 0.665 119.370 118.700 0.008 0.000 2.459 135 N HA -0.047 4.693 4.740 0.000 0.000 0.181 135 N C 0.142 175.659 175.510 0.011 0.000 1.046 135 N CA 0.041 53.098 53.050 0.010 0.000 0.904 135 N CB -0.146 38.349 38.487 0.012 0.000 0.964 135 N HN 0.273 nan 8.380 nan 0.000 0.444 136 L N 2.403 123.632 121.223 0.010 0.000 2.454 136 L HA 0.081 4.421 4.340 0.000 0.000 0.284 136 L C 1.045 177.921 176.870 0.010 0.000 1.139 136 L CA 0.164 55.010 54.840 0.010 0.000 0.911 136 L CB -0.200 41.865 42.059 0.009 0.000 1.262 136 L HN -0.077 nan 8.230 nan 0.000 0.453 137 I N 3.526 124.102 120.570 0.010 0.000 2.193 137 I HA 0.096 4.267 4.170 0.000 0.000 0.240 137 I C 1.120 177.243 176.117 0.011 0.000 1.084 137 I CA 1.182 62.488 61.300 0.010 0.000 1.365 137 I CB -1.214 36.792 38.000 0.009 0.000 1.064 137 I HN 0.704 nan 8.210 nan 0.000 0.410 138 A N 0.545 123.372 122.820 0.011 0.000 2.594 138 A HA 0.677 4.997 4.320 0.000 0.000 0.291 138 A C -1.100 176.494 177.584 0.018 0.000 1.105 138 A CA -0.546 51.499 52.037 0.014 0.000 0.694 138 A CB 1.612 20.619 19.000 0.012 0.000 1.291 138 A HN 0.277 nan 8.150 nan 0.000 0.410 139 E N 1.066 121.282 120.200 0.027 0.000 2.304 139 E HA 0.632 4.982 4.350 0.000 0.000 0.277 139 E C -1.737 174.899 176.600 0.060 0.000 0.898 139 E CA -0.760 55.663 56.400 0.038 0.000 0.764 139 E CB 2.484 32.207 29.700 0.037 0.000 1.216 139 E HN 0.485 nan 8.360 nan 0.000 0.419 140 D N 0.520 120.962 120.400 0.070 0.000 2.837 140 D HA 0.471 5.111 4.640 0.000 0.000 0.294 140 D C -1.277 175.125 176.300 0.171 0.000 1.158 140 D CA -0.232 53.819 54.000 0.085 0.000 1.073 140 D CB 2.103 42.905 40.800 0.003 0.000 1.419 140 D HN 0.769 nan 8.370 nan 0.000 0.584 141 H N -3.071 116.003 119.070 0.005 0.000 2.984 141 H HA 0.375 4.932 4.556 0.000 0.000 0.298 141 H C -3.000 172.333 175.328 0.009 0.000 1.378 141 H CA -1.211 54.840 56.048 0.005 0.000 1.241 141 H CB 0.990 30.759 29.762 0.011 0.000 1.894 141 H HN -0.054 nan 8.280 nan 0.000 0.511 142 P HA 0.110 nan 4.420 nan 0.000 0.276 142 P C -0.584 176.731 177.300 0.025 0.000 1.264 142 P CA -0.203 62.883 63.100 -0.022 0.000 0.769 142 P CB 0.944 32.644 31.700 0.001 0.000 0.840 143 S N 2.643 118.300 115.700 -0.072 0.000 2.488 143 S HA 0.416 4.886 4.470 0.000 0.000 0.278 143 S C 1.590 176.285 174.600 0.158 0.000 1.259 143 S CA 0.735 58.947 58.200 0.020 0.000 1.061 143 S CB 0.238 63.415 63.200 -0.038 0.000 0.910 143 S HN 0.848 nan 8.310 nan 0.000 0.491 144 G N 2.171 111.091 108.800 0.200 0.000 2.308 144 G HA2 -0.256 3.704 3.960 0.000 0.000 0.221 144 G HA3 -0.256 3.704 3.960 0.000 0.000 0.221 144 G C 0.095 175.198 174.900 0.338 0.000 1.032 144 G CA -0.230 45.028 45.100 0.264 0.000 0.623 144 G HN 0.721 nan 8.290 nan 0.000 0.506 145 V N 3.404 123.477 119.914 0.265 0.000 2.370 145 V HA 0.434 4.554 4.120 0.000 0.000 0.257 145 V C 1.677 177.843 176.094 0.120 0.000 1.064 145 V CA 1.049 63.441 62.300 0.154 0.000 0.975 145 V CB 0.830 32.647 31.823 -0.010 0.000 1.067 145 V HN 0.846 nan 8.190 nan 0.000 0.485 146 S N 3.791 119.560 115.700 0.115 0.000 2.404 146 S HA 0.012 4.482 4.470 0.000 0.000 0.223 146 S C 0.824 175.444 174.600 0.033 0.000 1.040 146 S CA 0.308 58.547 58.200 0.066 0.000 0.957 146 S CB -0.041 63.193 63.200 0.057 0.000 0.826 146 S HN 0.692 nan 8.310 nan 0.000 0.491 147 N N 0.211 118.931 118.700 0.034 0.000 2.485 147 N HA 0.376 5.116 4.740 0.000 0.000 0.280 147 N C 0.595 176.103 175.510 -0.003 0.000 1.205 147 N CA 0.023 53.080 53.050 0.012 0.000 0.959 147 N CB 1.366 39.863 38.487 0.016 0.000 1.206 147 N HN -0.030 nan 8.380 nan 0.000 0.545 148 T N 0.578 115.128 114.554 -0.007 0.000 2.995 148 T HA 0.047 4.397 4.350 0.000 0.000 0.269 148 T C 1.377 176.057 174.700 -0.034 0.000 1.091 148 T CA 0.812 62.901 62.100 -0.017 0.000 1.128 148 T CB -0.222 68.644 68.868 -0.002 0.000 0.891 148 T HN 0.390 nan 8.240 nan 0.000 0.492 149 L N 0.668 121.876 121.223 -0.024 0.000 2.418 149 L HA 0.073 4.413 4.340 0.000 0.000 0.218 149 L C 1.899 178.733 176.870 -0.059 0.000 1.125 149 L CA 0.569 55.391 54.840 -0.031 0.000 0.835 149 L CB -0.335 41.720 42.059 -0.005 0.000 0.953 149 L HN 0.102 nan 8.230 nan 0.000 0.454 150 D N 0.567 120.926 120.400 -0.070 0.000 2.310 150 D HA -0.070 4.570 4.640 0.000 0.000 0.212 150 D C 2.187 178.252 176.300 -0.392 0.000 0.965 150 D CA 0.934 54.838 54.000 -0.159 0.000 0.879 150 D CB 0.233 40.992 40.800 -0.068 0.000 0.921 150 D HN 0.363 nan 8.370 nan 0.000 0.510 151 L N -0.001 121.070 121.223 -0.253 0.000 2.478 151 L HA 0.026 4.366 4.340 0.000 0.000 0.223 151 L C 1.656 178.394 176.870 -0.220 0.000 1.140 151 L CA 0.283 54.971 54.840 -0.253 0.000 0.842 151 L CB -0.007 41.964 42.059 -0.148 0.000 0.953 151 L HN -0.069 nan 8.230 nan 0.000 0.452 152 L N 0.354 121.472 121.223 -0.175 0.000 2.737 152 L HA 0.128 4.468 4.340 0.000 0.000 0.236 152 L C 0.655 177.446 176.870 -0.131 0.000 1.219 152 L CA -0.184 54.584 54.840 -0.121 0.000 1.021 152 L CB -0.583 41.435 42.059 -0.068 0.000 1.291 152 L HN 0.263 nan 8.230 nan 0.000 0.470 153 T N -6.657 107.750 114.554 -0.245 0.000 2.924 153 T HA 0.196 4.546 4.350 0.000 0.000 0.291 153 T C 0.719 175.273 174.700 -0.244 0.000 1.045 153 T CA -0.767 61.198 62.100 -0.224 0.000 1.015 153 T CB 2.444 71.121 68.868 -0.319 0.000 1.103 153 T HN -0.050 nan 8.240 nan 0.000 0.496 154 D N -0.016 120.346 120.400 -0.063 0.000 2.117 154 D HA -0.093 4.548 4.640 0.000 0.000 0.197 154 D C 1.571 177.868 176.300 -0.004 0.000 0.987 154 D CA 1.589 55.585 54.000 -0.008 0.000 0.829 154 D CB 0.129 40.974 40.800 0.075 0.000 0.961 154 D HN 0.832 nan 8.370 nan 0.000 0.460 155 W N 0.754 122.053 121.300 -0.003 0.000 2.494 155 W HA 0.154 4.814 4.660 0.000 0.000 0.286 155 W C 1.817 178.333 176.519 -0.004 0.000 1.218 155 W CA 0.839 58.182 57.345 -0.004 0.000 1.313 155 W CB -1.255 28.203 29.460 -0.003 0.000 1.105 155 W HN -0.140 nan 8.180 nan 0.000 0.561 156 G N 1.886 109.790 108.800 -1.492 0.000 2.418 156 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 156 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 156 G C 1.843 176.412 174.900 -0.552 0.000 1.158 156 G CA 1.400 45.672 45.100 -1.380 0.000 0.771 156 G HN 0.310 nan 8.290 nan 0.000 0.545 157 R N 0.293 120.567 120.500 -0.377 0.000 2.092 157 R HA 0.018 4.358 4.340 0.000 0.000 0.231 157 R C 2.556 178.778 176.300 -0.131 0.000 1.119 157 R CA 1.226 57.205 56.100 -0.202 0.000 0.970 157 R CB -0.319 29.895 30.300 -0.144 0.000 0.864 157 R HN 0.315 nan 8.270 nan 0.000 0.440 158 R N 0.305 120.744 120.500 -0.101 0.000 2.083 158 R HA -0.147 4.194 4.340 0.000 0.000 0.237 158 R C 1.960 178.242 176.300 -0.029 0.000 1.137 158 R CA 1.654 57.734 56.100 -0.033 0.000 0.951 158 R CB -0.083 30.232 30.300 0.024 0.000 0.851 158 R HN 0.184 nan 8.270 nan 0.000 0.434 159 E N 0.133 120.312 120.200 -0.036 0.000 2.085 159 E HA -0.164 4.186 4.350 0.000 0.000 0.194 159 E C 1.879 178.451 176.600 -0.046 0.000 0.994 159 E CA 1.132 57.523 56.400 -0.015 0.000 0.801 159 E CB -0.387 29.322 29.700 0.016 0.000 0.743 159 E HN 0.199 nan 8.360 nan 0.000 0.453 160 V N 0.714 120.583 119.914 -0.074 0.000 2.453 160 V HA -0.143 3.977 4.120 0.000 0.000 0.247 160 V C 2.189 178.253 176.094 -0.049 0.000 1.048 160 V CA 0.939 63.202 62.300 -0.061 0.000 1.049 160 V CB -0.180 31.599 31.823 -0.073 0.000 0.672 160 V HN 0.200 nan 8.190 nan 0.000 0.457 161 I N 0.704 121.245 120.570 -0.049 0.000 2.493 161 I HA -0.166 4.004 4.170 0.000 0.000 0.254 161 I C 2.140 178.239 176.117 -0.030 0.000 1.160 161 I CA 1.232 62.509 61.300 -0.038 0.000 1.445 161 I CB -0.465 37.514 38.000 -0.035 0.000 1.086 161 I HN 0.395 nan 8.210 nan 0.000 0.433 162 N N 1.222 119.905 118.700 -0.029 0.000 2.250 162 N HA -0.042 4.698 4.740 0.000 0.000 0.181 162 N C 1.923 177.413 175.510 -0.033 0.000 1.017 162 N CA 1.404 54.439 53.050 -0.024 0.000 0.866 162 N CB -0.281 38.196 38.487 -0.017 0.000 0.985 162 N HN 0.276 nan 8.380 nan 0.000 0.429 163 A N 0.723 123.517 122.820 -0.045 0.000 2.015 163 A HA 0.112 4.432 4.320 0.000 0.000 0.219 163 A C 2.236 179.799 177.584 -0.034 0.000 1.163 163 A CA 1.598 53.602 52.037 -0.055 0.000 0.646 163 A CB -0.491 18.465 19.000 -0.074 0.000 0.806 163 A HN 0.297 nan 8.150 nan 0.000 0.448 164 A N -0.157 122.646 122.820 -0.029 0.000 1.970 164 A HA -0.044 4.276 4.320 0.000 0.000 0.216 164 A C 2.071 179.643 177.584 -0.020 0.000 1.170 164 A CA 1.469 53.492 52.037 -0.023 0.000 0.645 164 A CB -0.274 18.710 19.000 -0.026 0.000 0.816 164 A HN 0.511 nan 8.150 nan 0.000 0.447 165 K N -0.382 120.006 120.400 -0.020 0.000 2.057 165 K HA -0.069 4.251 4.320 0.000 0.000 0.206 165 K C 2.221 178.812 176.600 -0.014 0.000 1.050 165 K CA 1.156 57.434 56.287 -0.015 0.000 0.935 165 K CB -0.185 32.306 32.500 -0.014 0.000 0.715 165 K HN 0.351 nan 8.250 nan 0.000 0.439 166 R N 0.852 121.341 120.500 -0.018 0.000 2.117 166 R HA -0.125 4.215 4.340 0.000 0.000 0.243 166 R C 2.292 178.586 176.300 -0.010 0.000 1.143 166 R CA 1.254 57.344 56.100 -0.016 0.000 0.968 166 R CB -0.429 29.855 30.300 -0.026 0.000 0.863 166 R HN 0.200 nan 8.270 nan 0.000 0.444 167 L N 0.344 121.561 121.223 -0.009 0.000 2.109 167 L HA -0.120 4.220 4.340 0.000 0.000 0.207 167 L C 2.594 179.462 176.870 -0.003 0.000 1.086 167 L CA 1.160 55.998 54.840 -0.004 0.000 0.760 167 L CB -0.379 41.677 42.059 -0.004 0.000 0.910 167 L HN 0.141 nan 8.230 nan 0.000 0.437 168 K N 0.705 121.102 120.400 -0.006 0.000 2.155 168 K HA -0.145 4.175 4.320 0.000 0.000 0.203 168 K C 1.761 178.360 176.600 -0.002 0.000 1.052 168 K CA 1.071 57.356 56.287 -0.004 0.000 0.948 168 K CB 0.145 32.641 32.500 -0.006 0.000 0.728 168 K HN 0.348 nan 8.250 nan 0.000 0.448 169 E N 0.166 120.364 120.200 -0.003 0.000 2.347 169 E HA -0.113 4.237 4.350 0.000 0.000 0.196 169 E C 1.211 177.811 176.600 -0.000 0.000 1.008 169 E CA 0.711 57.110 56.400 -0.002 0.000 0.852 169 E CB 0.224 29.922 29.700 -0.004 0.000 0.783 169 E HN 0.231 nan 8.360 nan 0.000 0.505 170 K N -0.671 119.729 120.400 0.000 0.000 2.374 170 K HA 0.105 4.425 4.320 0.000 0.000 0.196 170 K C 0.942 177.544 176.600 0.003 0.000 1.023 170 K CA 0.501 56.789 56.287 0.002 0.000 1.103 170 K CB 1.120 33.622 32.500 0.003 0.000 0.848 170 K HN 0.211 nan 8.250 nan 0.000 0.528 171 G N 0.986 109.788 108.800 0.003 0.000 2.211 171 G HA2 -0.208 3.752 3.960 0.000 0.000 0.201 171 G HA3 -0.208 3.752 3.960 0.000 0.000 0.201 171 G C 0.165 175.068 174.900 0.006 0.000 0.997 171 G CA -0.354 44.749 45.100 0.005 0.000 0.652 171 G HN 0.061 nan 8.290 nan 0.000 0.500 172 V N 1.415 121.332 119.914 0.005 0.000 2.644 172 V HA 0.133 4.253 4.120 0.000 0.000 0.305 172 V C 1.446 177.545 176.094 0.007 0.000 1.053 172 V CA 1.616 63.919 62.300 0.005 0.000 1.186 172 V CB 1.109 32.933 31.823 0.001 0.000 0.895 172 V HN 0.548 nan 8.190 nan 0.000 0.490 173 E N 3.162 123.369 120.200 0.013 0.000 2.340 173 E HA 0.216 4.566 4.350 0.000 0.000 0.198 173 E C 0.051 176.665 176.600 0.022 0.000 0.961 173 E CA 0.298 56.709 56.400 0.020 0.000 0.905 173 E CB 1.402 31.120 29.700 0.029 0.000 0.884 173 E HN 0.461 nan 8.360 nan 0.000 0.491 174 V N 1.258 121.180 119.914 0.013 0.000 2.932 174 V HA 0.402 4.522 4.120 0.000 0.000 0.307 174 V C -1.834 174.243 176.094 -0.028 0.000 1.147 174 V CA -0.775 61.520 62.300 -0.009 0.000 0.951 174 V CB 1.927 33.759 31.823 0.015 0.000 1.031 174 V HN 0.004 nan 8.190 nan 0.000 0.426 175 I N 5.540 126.077 120.570 -0.055 0.000 2.404 175 I HA 0.770 4.940 4.170 0.000 0.000 0.293 175 I C 0.239 176.315 176.117 -0.067 0.000 0.992 175 I CA -0.667 60.604 61.300 -0.048 0.000 1.149 175 I CB 1.927 39.903 38.000 -0.041 0.000 1.315 175 I HN 0.767 nan 8.210 nan 0.000 0.446 176 A N 7.568 130.360 122.820 -0.047 0.000 2.271 176 A HA 0.676 4.996 4.320 0.000 0.000 0.317 176 A C -0.446 177.117 177.584 -0.034 0.000 1.245 176 A CA -0.553 51.454 52.037 -0.049 0.000 0.857 176 A CB 0.557 19.537 19.000 -0.033 0.000 1.175 176 A HN 0.703 nan 8.150 nan 0.000 0.512 177 L N 2.952 124.151 121.223 -0.040 0.000 2.410 177 L HA 0.245 4.585 4.340 0.000 0.000 0.273 177 L C 1.577 178.437 176.870 -0.018 0.000 1.144 177 L CA -0.038 54.785 54.840 -0.028 0.000 0.863 177 L CB 1.025 43.062 42.059 -0.037 0.000 1.140 177 L HN 0.940 nan 8.230 nan 0.000 0.463 178 G N 2.521 111.319 108.800 -0.004 0.000 2.712 178 G HA2 -0.011 3.949 3.960 0.000 0.000 0.212 178 G HA3 -0.011 3.949 3.960 0.000 0.000 0.212 178 G C 0.374 175.277 174.900 0.006 0.000 1.142 178 G CA 0.060 45.162 45.100 0.002 0.000 0.789 178 G HN 0.581 nan 8.290 nan 0.000 0.535 179 C N 0.008 119.311 119.300 0.004 0.000 2.493 179 C HA 0.517 4.977 4.460 0.000 0.000 0.326 179 C C 1.763 176.754 174.990 0.001 0.000 1.200 179 C CA 0.036 59.062 59.018 0.013 0.000 1.739 179 C CB 1.624 29.375 27.740 0.019 0.000 2.300 179 C HN 0.399 nan 8.230 nan 0.000 0.500 180 T N -1.460 113.106 114.554 0.020 0.000 3.129 180 T HA 0.070 4.420 4.350 0.000 0.000 0.251 180 T C 1.515 176.239 174.700 0.039 0.000 1.117 180 T CA 0.984 63.073 62.100 -0.018 0.000 1.034 180 T CB -0.069 68.822 68.868 0.037 0.000 0.968 180 T HN 0.865 nan 8.240 nan 0.000 0.526 181 G N 1.741 110.578 108.800 0.062 0.000 2.408 181 G HA2 0.031 3.991 3.960 0.000 0.000 0.215 181 G HA3 0.031 3.991 3.960 0.000 0.000 0.215 181 G C 1.453 176.371 174.900 0.030 0.000 1.156 181 G CA 0.191 45.331 45.100 0.068 0.000 0.793 181 G HN 0.518 nan 8.290 nan 0.000 0.535 182 M N 1.393 120.996 119.600 0.004 0.000 2.632 182 M HA 0.043 4.523 4.480 0.000 0.000 0.256 182 M C 2.461 178.748 176.300 -0.023 0.000 1.080 182 M CA 0.518 55.810 55.300 -0.014 0.000 1.084 182 M CB 0.111 32.698 32.600 -0.021 0.000 1.439 182 M HN 0.128 nan 8.290 nan 0.000 0.509 183 S N 0.088 115.771 115.700 -0.028 0.000 2.377 183 S HA -0.087 4.383 4.470 0.000 0.000 0.223 183 S C 2.135 176.722 174.600 -0.021 0.000 1.030 183 S CA 1.773 59.941 58.200 -0.052 0.000 0.970 183 S CB -0.484 62.637 63.200 -0.132 0.000 0.830 183 S HN 0.632 nan 8.310 nan 0.000 0.473 184 T N 1.620 116.190 114.554 0.027 0.000 2.929 184 T HA 0.007 4.357 4.350 0.000 0.000 0.271 184 T C 1.414 176.129 174.700 0.025 0.000 1.085 184 T CA 1.008 63.144 62.100 0.061 0.000 1.125 184 T CB -0.767 68.168 68.868 0.111 0.000 0.874 184 T HN 0.636 nan 8.240 nan 0.000 0.494 185 I N -2.306 118.267 120.570 0.006 0.000 3.941 185 I HA 0.578 4.748 4.170 0.000 0.000 0.335 185 I C 1.133 177.237 176.117 -0.021 0.000 1.402 185 I CA -0.447 60.848 61.300 -0.009 0.000 1.112 185 I CB -0.705 37.284 38.000 -0.019 0.000 1.043 185 I HN 0.206 nan 8.210 nan 0.000 0.395 186 G N 2.842 111.629 108.800 -0.021 0.000 2.372 186 G HA2 -0.295 3.665 3.960 0.000 0.000 0.290 186 G HA3 -0.295 3.665 3.960 0.000 0.000 0.290 186 G C 0.384 175.263 174.900 -0.036 0.000 0.965 186 G CA 0.757 45.839 45.100 -0.030 0.000 1.263 186 G HN 0.542 nan 8.290 nan 0.000 0.498 187 I N 0.302 120.848 120.570 -0.039 0.000 2.852 187 I HA 0.320 4.490 4.170 0.000 0.000 0.264 187 I C 2.596 178.686 176.117 -0.045 0.000 1.179 187 I CA 1.719 62.993 61.300 -0.044 0.000 1.480 187 I CB -0.157 37.816 38.000 -0.046 0.000 1.111 187 I HN 0.456 nan 8.210 nan 0.000 0.441 188 A N 1.586 124.378 122.820 -0.047 0.000 1.892 188 A HA -0.128 4.192 4.320 0.000 0.000 0.218 188 A C 0.083 177.638 177.584 -0.049 0.000 1.188 188 A CA 2.166 54.172 52.037 -0.052 0.000 0.631 188 A CB -2.178 16.785 19.000 -0.061 0.000 0.822 188 A HN 0.346 nan 8.150 nan 0.000 0.447 189 P HA -0.097 nan 4.420 nan 0.000 0.216 189 P C 1.640 178.920 177.300 -0.035 0.000 1.153 189 P CA 1.302 64.379 63.100 -0.038 0.000 0.848 189 P CB -0.139 31.540 31.700 -0.035 0.000 0.787 190 V N -0.606 119.287 119.914 -0.036 0.000 2.332 190 V HA -0.241 3.879 4.120 0.000 0.000 0.248 190 V C 2.346 178.420 176.094 -0.034 0.000 1.055 190 V CA 1.784 64.063 62.300 -0.035 0.000 1.038 190 V CB -1.169 30.630 31.823 -0.040 0.000 0.651 190 V HN 0.088 nan 8.190 nan 0.000 0.450 191 L N -0.444 120.757 121.223 -0.037 0.000 2.162 191 L HA -0.050 4.291 4.340 0.000 0.000 0.205 191 L C 2.397 179.248 176.870 -0.033 0.000 1.086 191 L CA 1.375 56.194 54.840 -0.036 0.000 0.778 191 L CB -0.505 41.531 42.059 -0.039 0.000 0.928 191 L HN 0.347 nan 8.230 nan 0.000 0.446 192 E N 0.204 120.382 120.200 -0.037 0.000 2.516 192 E HA -0.205 4.145 4.350 0.000 0.000 0.199 192 E C 1.865 178.451 176.600 -0.023 0.000 1.069 192 E CA 0.408 56.788 56.400 -0.034 0.000 0.876 192 E CB 0.260 29.934 29.700 -0.043 0.000 0.843 192 E HN 0.294 nan 8.360 nan 0.000 0.530 193 E N 0.051 120.237 120.200 -0.023 0.000 2.330 193 E HA -0.044 4.306 4.350 0.000 0.000 0.200 193 E C 1.243 177.834 176.600 -0.015 0.000 0.922 193 E CA 0.384 56.774 56.400 -0.017 0.000 0.935 193 E CB 0.318 30.007 29.700 -0.018 0.000 0.917 193 E HN 0.151 nan 8.360 nan 0.000 0.491 194 E N 0.066 120.255 120.200 -0.018 0.000 2.122 194 E HA -0.055 4.295 4.350 0.000 0.000 0.190 194 E C 1.850 178.442 176.600 -0.014 0.000 0.977 194 E CA 1.212 57.602 56.400 -0.016 0.000 0.820 194 E CB 0.406 30.094 29.700 -0.020 0.000 0.770 194 E HN 0.187 nan 8.360 nan 0.000 0.462 195 V N -3.323 116.582 119.914 -0.015 0.000 3.542 195 V HA 0.430 4.550 4.120 0.000 0.000 0.296 195 V C 1.280 177.369 176.094 -0.009 0.000 1.364 195 V CA 0.354 62.647 62.300 -0.013 0.000 1.118 195 V CB -0.231 31.583 31.823 -0.015 0.000 0.972 195 V HN 0.232 nan 8.190 nan 0.000 0.430 196 G N 1.901 110.697 108.800 -0.008 0.000 2.296 196 G HA2 -0.287 3.673 3.960 0.000 0.000 0.282 196 G HA3 -0.287 3.673 3.960 0.000 0.000 0.282 196 G C 0.044 174.944 174.900 0.001 0.000 1.014 196 G CA 1.150 46.248 45.100 -0.003 0.000 0.812 196 G HN 1.435 nan 8.290 nan 0.000 0.508 197 I N -4.383 116.184 120.570 -0.005 0.000 2.686 197 I HA 0.657 4.827 4.170 0.000 0.000 0.295 197 I C -2.713 173.391 176.117 -0.022 0.000 1.114 197 I CA -3.375 57.924 61.300 -0.001 0.000 1.038 197 I CB 2.125 40.124 38.000 -0.001 0.000 1.238 197 I HN -0.196 nan 8.210 nan 0.000 0.420 198 P HA -0.009 nan 4.420 nan 0.000 0.259 198 P C -0.769 176.441 177.300 -0.151 0.000 1.163 198 P CA 0.203 63.237 63.100 -0.109 0.000 0.760 198 P CB 0.428 32.041 31.700 -0.146 0.000 0.762 199 V N 6.268 126.089 119.914 -0.154 0.000 2.350 199 V HA 0.238 4.358 4.120 0.000 0.000 0.285 199 V C 0.191 176.181 176.094 -0.173 0.000 1.014 199 V CA -0.620 61.601 62.300 -0.132 0.000 0.831 199 V CB 1.264 33.036 31.823 -0.085 0.000 1.000 199 V HN 0.351 nan 8.190 nan 0.000 0.433 200 I N 3.606 124.061 120.570 -0.193 0.000 2.312 200 I HA 0.278 4.448 4.170 0.000 0.000 0.291 200 I C 0.214 176.265 176.117 -0.110 0.000 1.031 200 I CA -0.306 60.878 61.300 -0.192 0.000 1.293 200 I CB 0.952 38.821 38.000 -0.219 0.000 1.403 200 I HN 0.623 nan 8.210 nan 0.000 0.484 201 D N 9.823 130.169 120.400 -0.089 0.000 2.312 201 D HA 0.234 4.875 4.640 0.000 0.000 0.252 201 D C -1.450 174.817 176.300 -0.056 0.000 1.150 201 D CA -1.734 52.226 54.000 -0.067 0.000 0.870 201 D CB 1.640 42.404 40.800 -0.059 0.000 1.153 201 D HN 0.253 nan 8.370 nan 0.000 0.457 202 P HA -0.146 nan 4.420 nan 0.000 0.218 202 P C 1.335 178.595 177.300 -0.067 0.000 1.149 202 P CA 0.511 63.578 63.100 -0.055 0.000 0.817 202 P CB 0.366 32.034 31.700 -0.052 0.000 0.785 203 V N 0.672 120.519 119.914 -0.112 0.000 2.379 203 V HA -0.170 3.950 4.120 0.000 0.000 0.245 203 V C 2.717 178.799 176.094 -0.021 0.000 1.044 203 V CA 1.360 63.579 62.300 -0.136 0.000 1.036 203 V CB -0.934 30.721 31.823 -0.279 0.000 0.664 203 V HN -0.031 nan 8.190 nan 0.000 0.453 204 I N 0.833 121.411 120.570 0.014 0.000 2.252 204 I HA -0.180 3.990 4.170 0.000 0.000 0.245 204 I C 2.772 178.990 176.117 0.169 0.000 1.102 204 I CA 1.807 63.187 61.300 0.132 0.000 1.385 204 I CB -1.730 36.319 38.000 0.081 0.000 1.064 204 I HN 0.295 nan 8.210 nan 0.000 0.414 205 A N 1.598 124.456 122.820 0.064 0.000 1.892 205 A HA -0.278 4.042 4.320 0.000 0.000 0.218 205 A C 2.618 180.200 177.584 -0.004 0.000 1.188 205 A CA 3.037 55.096 52.037 0.038 0.000 0.631 205 A CB -1.056 17.945 19.000 0.002 0.000 0.822 205 A HN 0.573 nan 8.150 nan 0.000 0.447 206 S N -0.396 115.294 115.700 -0.018 0.000 2.359 206 S HA -0.032 4.438 4.470 0.000 0.000 0.224 206 S C 2.078 176.616 174.600 -0.104 0.000 1.035 206 S CA 1.602 59.773 58.200 -0.049 0.000 1.018 206 S CB -1.366 61.814 63.200 -0.033 0.000 0.876 206 S HN 0.820 nan 8.310 nan 0.000 0.448 207 G N 1.197 109.953 108.800 -0.075 0.000 2.432 207 G HA2 0.088 4.049 3.960 0.000 0.000 0.219 207 G HA3 0.088 4.049 3.960 0.000 0.000 0.219 207 G C 1.618 176.057 174.900 -0.767 0.000 1.135 207 G CA 0.868 45.845 45.100 -0.204 0.000 0.767 207 G HN 0.829 nan 8.290 nan 0.000 0.550 208 A N 0.078 122.518 122.820 -0.635 0.000 1.897 208 A HA 0.177 4.497 4.320 0.000 0.000 0.215 208 A C 2.542 179.909 177.584 -0.360 0.000 1.181 208 A CA 1.555 53.171 52.037 -0.702 0.000 0.620 208 A CB -0.438 18.489 19.000 -0.122 0.000 0.821 208 A HN 0.227 nan 8.150 nan 0.000 0.443 209 V N -0.033 119.762 119.914 -0.199 0.000 2.515 209 V HA -0.186 3.934 4.120 0.000 0.000 0.250 209 V C 2.983 179.011 176.094 -0.111 0.000 1.058 209 V CA 1.659 63.904 62.300 -0.092 0.000 1.064 209 V CB -1.131 30.661 31.823 -0.052 0.000 0.675 209 V HN 0.589 nan 8.190 nan 0.000 0.461 210 A N -0.013 122.692 122.820 -0.192 0.000 1.902 210 A HA -0.183 4.137 4.320 0.000 0.000 0.217 210 A C 2.154 179.580 177.584 -0.264 0.000 1.181 210 A CA 1.978 53.893 52.037 -0.204 0.000 0.623 210 A CB -0.527 18.354 19.000 -0.198 0.000 0.818 210 A HN 0.441 nan 8.150 nan 0.000 0.443 211 L N -0.680 120.341 121.223 -0.336 0.000 2.093 211 L HA -0.164 4.176 4.340 0.000 0.000 0.208 211 L C 2.387 179.123 176.870 -0.225 0.000 1.085 211 L CA 2.540 57.184 54.840 -0.327 0.000 0.755 211 L CB -0.764 41.076 42.059 -0.365 0.000 0.904 211 L HN 0.665 nan 8.230 nan 0.000 0.435 212 H N -0.712 118.214 119.070 -0.239 0.000 2.353 212 H HA -0.133 4.423 4.556 0.000 0.000 0.300 212 H C 1.923 177.159 175.328 -0.153 0.000 1.090 212 H CA 1.269 57.221 56.048 -0.160 0.000 1.327 212 H CB 0.335 30.022 29.762 -0.125 0.000 1.383 212 H HN 0.455 nan 8.280 nan 0.000 0.508 213 A N 1.217 123.878 122.820 -0.265 0.000 1.940 213 A HA -0.118 4.202 4.320 0.000 0.000 0.219 213 A C 2.705 180.115 177.584 -0.290 0.000 1.176 213 A CA 1.354 53.218 52.037 -0.287 0.000 0.631 213 A CB -0.691 18.202 19.000 -0.178 0.000 0.814 213 A HN 0.424 nan 8.150 nan 0.000 0.446 214 L N -1.087 119.935 121.223 -0.336 0.000 2.049 214 L HA -0.087 4.253 4.340 0.000 0.000 0.203 214 L C 2.428 179.118 176.870 -0.299 0.000 1.074 214 L CA 1.062 55.660 54.840 -0.404 0.000 0.749 214 L CB -0.378 41.163 42.059 -0.863 0.000 0.907 214 L HN 0.154 nan 8.230 nan 0.000 0.439 215 K N 0.735 120.967 120.400 -0.280 0.000 2.155 215 K HA -0.115 4.205 4.320 0.000 0.000 0.203 215 K C 1.979 178.514 176.600 -0.108 0.000 1.052 215 K CA 1.057 57.271 56.287 -0.121 0.000 0.948 215 K CB -0.429 32.034 32.500 -0.061 0.000 0.728 215 K HN 0.397 nan 8.250 nan 0.000 0.448 216 R N 0.808 121.179 120.500 -0.216 0.000 2.152 216 R HA -0.037 4.303 4.340 0.000 0.000 0.232 216 R C 0.991 177.208 176.300 -0.139 0.000 1.117 216 R CA 0.757 56.723 56.100 -0.224 0.000 0.981 216 R CB 0.005 29.977 30.300 -0.547 0.000 0.870 216 R HN -0.006 nan 8.270 nan 0.000 0.451 217 R N 0.000 120.422 120.500 -0.131 0.000 2.786 217 R HA 0.000 4.340 4.340 0.000 0.000 0.208 217 R CA 0.000 56.055 56.100 -0.075 0.000 0.921 217 R CB 0.000 30.254 30.300 -0.077 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535