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 3mfr_1_A DATA FIRST_RESID 5 DATA SEQUENCE DVLFEDVYEL CEVIGKGAFS VVRRCINRET GQQFAVKIVD VAKFTSSPGL DATA SEQUENCE STEDLKREAS ICHMLKHPHI VELLETYSSD GMLYMVFEFM DGADLCFEIV DATA SEQUENCE KRADAGFVYS EAVASHYMRQ ILEALRYCHD NNIIHRDVKP ENVLLASKEN DATA SEQUENCE SAPVKLGDFG VAIQLGESGL VAGGRVGTPH FMAPEVVKRE PYGKPVDVWG DATA SEQUENCE CGVILFILLS GCLPFYGTKE RLFEGIIKGK YKMNPRQWSH ISESAKDLVR DATA SEQUENCE RMLMLDPAER ITVYEALNHP WLKERDRYAY KIHLPETVEQ LRKFNARRKL DATA SEQUENCE KG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.312 176.300 0.020 0.000 2.045 5 D CA 0.000 54.011 54.000 0.019 0.000 0.868 5 D CB 0.000 40.817 40.800 0.028 0.000 0.688 6 V N -0.074 119.861 119.914 0.036 0.000 2.953 6 V HA 0.621 4.760 4.120 0.032 0.000 0.304 6 V C -0.564 175.543 176.094 0.022 0.000 1.073 6 V CA -0.156 62.166 62.300 0.037 0.000 1.064 6 V CB 1.030 32.909 31.823 0.094 0.000 1.047 6 V HN 0.426 nan 8.190 nan 0.000 0.478 7 L N 4.182 125.383 121.223 -0.036 0.000 2.436 7 L HA 0.347 4.706 4.340 0.032 0.000 0.268 7 L C 0.343 177.065 176.870 -0.246 0.000 0.974 7 L CA -0.531 54.256 54.840 -0.088 0.000 0.826 7 L CB 1.865 43.884 42.059 -0.067 0.000 1.291 7 L HN 0.763 nan 8.230 nan 0.000 0.406 8 F N 1.822 121.406 119.950 -0.609 0.000 2.147 8 F HA -0.228 4.317 4.527 0.031 0.000 0.301 8 F C 1.773 177.270 175.800 -0.505 0.000 1.084 8 F CA 1.978 59.395 58.000 -0.972 0.000 1.268 8 F CB 0.193 38.267 39.000 -1.542 0.000 1.009 8 F HN 0.624 nan 8.300 nan 0.000 0.486 9 E N -0.218 119.740 120.200 -0.404 0.000 2.482 9 E HA -0.142 4.227 4.350 0.032 0.000 0.196 9 E C 1.428 177.862 176.600 -0.277 0.000 1.047 9 E CA 0.585 56.792 56.400 -0.321 0.000 0.869 9 E CB -0.156 29.496 29.700 -0.080 0.000 0.836 9 E HN 0.494 nan 8.360 nan 0.000 0.520 10 D N -0.145 120.092 120.400 -0.272 0.000 2.144 10 D HA -0.117 4.542 4.640 0.032 0.000 0.200 10 D C 1.817 177.947 176.300 -0.282 0.000 0.978 10 D CA 0.857 54.728 54.000 -0.214 0.000 0.833 10 D CB 0.166 40.873 40.800 -0.156 0.000 0.961 10 D HN 0.074 nan 8.370 nan 0.000 0.470 11 V N -0.839 118.819 119.914 -0.427 0.000 2.685 11 V HA -0.014 4.124 4.120 0.032 0.000 0.244 11 V C 0.173 175.803 176.094 -0.773 0.000 1.054 11 V CA 0.775 62.724 62.300 -0.585 0.000 1.076 11 V CB -0.160 31.265 31.823 -0.664 0.000 0.725 11 V HN 0.051 nan 8.190 nan 0.000 0.467 12 Y N -0.516 119.413 120.300 -0.618 0.000 2.499 12 Y HA 0.537 5.106 4.550 0.031 0.000 0.347 12 Y C 0.100 175.782 175.900 -0.363 0.000 0.987 12 Y CA -1.134 56.651 58.100 -0.524 0.000 1.044 12 Y CB 1.426 39.378 38.460 -0.846 0.000 1.245 12 Y HN -0.024 nan 8.280 nan 0.000 0.461 13 E N 2.954 123.146 120.200 -0.012 0.000 2.227 13 E HA 0.354 4.723 4.350 0.032 0.000 0.282 13 E C -1.303 175.354 176.600 0.094 0.000 1.015 13 E CA -0.460 55.950 56.400 0.016 0.000 0.823 13 E CB 0.764 30.470 29.700 0.009 0.000 1.081 13 E HN 0.630 nan 8.360 nan 0.000 0.396 14 L N 4.620 125.917 121.223 0.123 0.000 2.331 14 L HA 0.211 4.570 4.340 0.032 0.000 0.278 14 L C -0.093 176.838 176.870 0.101 0.000 1.106 14 L CA -0.575 54.368 54.840 0.171 0.000 0.824 14 L CB 0.703 42.882 42.059 0.200 0.000 1.142 14 L HN 0.725 nan 8.230 nan 0.000 0.443 15 C N 1.019 120.373 119.300 0.089 0.000 3.156 15 C HA 0.389 4.868 4.460 0.032 0.000 0.376 15 C C -0.031 174.992 174.990 0.054 0.000 2.688 15 C CA -0.881 58.167 59.018 0.050 0.000 1.735 15 C CB 1.131 28.880 27.740 0.015 0.000 2.823 15 C HN 0.733 nan 8.230 nan 0.000 0.483 16 E N 0.790 121.015 120.200 0.041 0.000 2.415 16 E HA 0.288 4.657 4.350 0.032 0.000 0.262 16 E C -0.708 175.928 176.600 0.060 0.000 1.038 16 E CA -0.132 56.295 56.400 0.045 0.000 0.921 16 E CB -0.035 29.689 29.700 0.040 0.000 0.950 16 E HN 0.303 nan 8.360 nan 0.000 0.438 17 V N 3.687 123.631 119.914 0.050 0.000 2.529 17 V HA -0.050 4.089 4.120 0.032 0.000 0.292 17 V C 0.932 177.058 176.094 0.053 0.000 1.028 17 V CA 0.217 62.547 62.300 0.050 0.000 1.074 17 V CB 0.237 32.080 31.823 0.032 0.000 0.958 17 V HN 0.647 nan 8.190 nan 0.000 0.481 18 I N 2.979 123.589 120.570 0.067 0.000 3.445 18 I HA 0.340 4.529 4.170 0.032 0.000 0.288 18 I C 1.064 177.203 176.117 0.037 0.000 1.198 18 I CA 0.878 62.217 61.300 0.066 0.000 1.417 18 I CB -0.108 37.962 38.000 0.117 0.000 1.205 18 I HN 0.702 nan 8.210 nan 0.000 0.448 19 G N 0.948 109.770 108.800 0.036 0.000 2.706 19 G HA2 0.541 4.520 3.960 0.032 0.000 0.297 19 G HA3 0.541 4.520 3.960 0.032 0.000 0.297 19 G C -0.944 173.968 174.900 0.020 0.000 1.403 19 G CA -0.260 44.854 45.100 0.023 0.000 0.954 19 G HN -0.074 nan 8.290 nan 0.000 0.500 20 K N -0.504 119.902 120.400 0.011 0.000 2.209 20 K HA 0.890 5.229 4.320 0.032 0.000 0.252 20 K C 0.106 176.705 176.600 -0.002 0.000 1.062 20 K CA -0.031 56.258 56.287 0.003 0.000 1.003 20 K CB 2.074 34.569 32.500 -0.007 0.000 1.495 20 K HN 1.372 nan 8.250 nan 0.000 0.641 21 G N -1.318 107.466 108.800 -0.026 0.000 2.350 21 G HA2 0.317 4.296 3.960 0.032 0.000 0.304 21 G HA3 0.317 4.296 3.960 0.032 0.000 0.304 21 G C -0.300 174.517 174.900 -0.139 0.000 1.421 21 G CA -0.160 44.909 45.100 -0.051 0.000 0.934 21 G HN 0.566 nan 8.290 nan 0.000 0.632 22 A N -0.773 121.855 122.820 -0.321 0.000 1.969 22 A HA 0.385 4.724 4.320 0.032 0.000 0.218 22 A C 1.509 178.698 177.584 -0.658 0.000 1.169 22 A CA 2.295 53.950 52.037 -0.638 0.000 0.635 22 A CB -0.389 17.971 19.000 -1.066 0.000 0.810 22 A HN 0.970 nan 8.150 nan 0.000 0.445 23 F N -0.810 119.197 119.950 0.095 0.000 2.767 23 F HA 0.259 4.804 4.527 0.031 0.000 0.323 23 F C 0.844 176.698 175.800 0.090 0.000 1.091 23 F CA 0.200 58.284 58.000 0.141 0.000 1.192 23 F CB 0.128 39.331 39.000 0.339 0.000 1.056 23 F HN 0.151 nan 8.300 nan 0.000 0.571 24 S N -0.750 115.050 115.700 0.166 0.000 2.638 24 S HA 0.820 5.309 4.470 0.032 0.000 0.274 24 S C -1.436 173.183 174.600 0.032 0.000 1.157 24 S CA -0.828 57.423 58.200 0.085 0.000 0.826 24 S CB 2.244 65.504 63.200 0.101 0.000 1.139 24 S HN -0.078 nan 8.310 nan 0.000 0.474 25 V N 0.776 120.696 119.914 0.009 0.000 2.971 25 V HA 0.752 4.891 4.120 0.032 0.000 0.309 25 V C -1.520 174.586 176.094 0.020 0.000 1.130 25 V CA -0.583 61.724 62.300 0.011 0.000 0.964 25 V CB 2.101 33.925 31.823 0.002 0.000 1.029 25 V HN 0.991 nan 8.190 nan 0.000 0.427 26 V N 6.850 126.788 119.914 0.039 0.000 2.459 26 V HA 0.694 4.833 4.120 0.032 0.000 0.295 26 V C -0.120 176.023 176.094 0.083 0.000 1.029 26 V CA -0.622 61.719 62.300 0.068 0.000 0.874 26 V CB 1.772 33.634 31.823 0.065 0.000 0.985 26 V HN 0.931 nan 8.190 nan 0.000 0.438 27 R N 2.631 123.195 120.500 0.107 0.000 2.795 27 R HA 0.594 4.953 4.340 0.032 0.000 0.275 27 R C -0.510 175.881 176.300 0.152 0.000 0.981 27 R CA -1.032 55.136 56.100 0.114 0.000 0.917 27 R CB 2.559 32.915 30.300 0.094 0.000 1.202 27 R HN 0.636 nan 8.270 nan 0.000 0.469 28 R N 0.968 121.543 120.500 0.126 0.000 2.594 28 R HA 0.278 4.637 4.340 0.032 0.000 0.272 28 R C -0.536 175.791 176.300 0.044 0.000 1.074 28 R CA 0.008 56.123 56.100 0.025 0.000 1.105 28 R CB 0.419 30.640 30.300 -0.132 0.000 1.008 28 R HN 0.836 nan 8.270 nan 0.000 0.472 29 C N 2.042 121.371 119.300 0.048 0.000 3.291 29 C HA 0.736 5.215 4.460 0.032 0.000 0.316 29 C C -0.792 174.307 174.990 0.180 0.000 1.391 29 C CA -1.148 57.957 59.018 0.145 0.000 1.394 29 C CB 0.674 28.559 27.740 0.243 0.000 1.744 29 C HN 0.775 nan 8.230 nan 0.000 0.461 30 I N 2.174 122.884 120.570 0.232 0.000 2.533 30 I HA 0.325 4.514 4.170 0.032 0.000 0.290 30 I C -0.343 175.933 176.117 0.265 0.000 1.056 30 I CA -0.281 61.153 61.300 0.223 0.000 1.057 30 I CB 1.580 39.621 38.000 0.068 0.000 1.240 30 I HN 0.790 nan 8.210 nan 0.000 0.423 31 N N 5.847 124.725 118.700 0.297 0.000 2.434 31 N HA 0.064 4.823 4.740 0.032 0.000 0.268 31 N C 1.020 176.480 175.510 -0.083 0.000 1.256 31 N CA 0.398 53.413 53.050 -0.058 0.000 0.914 31 N CB 0.912 39.426 38.487 0.046 0.000 1.088 31 N HN 0.589 nan 8.380 nan 0.000 0.478 32 R N 2.540 122.933 120.500 -0.177 0.000 2.091 32 R HA -0.132 4.227 4.340 0.032 0.000 0.238 32 R C 1.293 177.538 176.300 -0.091 0.000 1.136 32 R CA 1.231 57.259 56.100 -0.120 0.000 0.959 32 R CB 0.096 30.307 30.300 -0.148 0.000 0.856 32 R HN 0.641 nan 8.270 nan 0.000 0.437 33 E N -0.335 119.798 120.200 -0.111 0.000 2.107 33 E HA -0.107 4.262 4.350 0.032 0.000 0.191 33 E C 2.033 178.608 176.600 -0.041 0.000 0.982 33 E CA 1.886 58.241 56.400 -0.075 0.000 0.809 33 E CB 0.020 29.668 29.700 -0.087 0.000 0.756 33 E HN 0.491 nan 8.360 nan 0.000 0.459 34 T N -3.952 110.588 114.554 -0.024 0.000 3.015 34 T HA 0.273 4.642 4.350 0.032 0.000 0.250 34 T C 1.614 176.321 174.700 0.012 0.000 1.057 34 T CA 0.944 63.048 62.100 0.007 0.000 1.066 34 T CB 0.641 69.534 68.868 0.041 0.000 0.959 34 T HN 0.226 nan 8.240 nan 0.000 0.488 35 G N 1.457 110.265 108.800 0.013 0.000 2.205 35 G HA2 -0.269 3.710 3.960 0.032 0.000 0.261 35 G HA3 -0.269 3.710 3.960 0.032 0.000 0.261 35 G C -0.006 174.903 174.900 0.014 0.000 0.980 35 G CA 0.160 45.266 45.100 0.010 0.000 0.632 35 G HN 0.714 nan 8.290 nan 0.000 0.533 36 Q N 0.671 120.495 119.800 0.041 0.000 2.330 36 Q HA 0.339 4.698 4.340 0.032 0.000 0.279 36 Q C 0.412 176.367 176.000 -0.076 0.000 1.024 36 Q CA 0.348 56.129 55.803 -0.037 0.000 0.900 36 Q CB 0.468 29.188 28.738 -0.030 0.000 1.221 36 Q HN 0.613 nan 8.270 nan 0.000 0.396 37 Q N 1.731 121.372 119.800 -0.265 0.000 2.293 37 Q HA 0.444 4.803 4.340 0.032 0.000 0.251 37 Q C -0.975 174.689 176.000 -0.561 0.000 0.930 37 Q CA 0.171 55.781 55.803 -0.321 0.000 0.893 37 Q CB 0.747 29.199 28.738 -0.477 0.000 1.215 37 Q HN 0.404 nan 8.270 nan 0.000 0.425 38 F N -0.357 119.594 119.950 0.002 0.000 2.675 38 F HA 0.712 5.257 4.527 0.031 0.000 0.324 38 F C -0.456 175.442 175.800 0.164 0.000 1.106 38 F CA -1.195 56.898 58.000 0.156 0.000 0.970 38 F CB 1.420 40.516 39.000 0.160 0.000 1.385 38 F HN 0.486 nan 8.300 nan 0.000 0.489 39 A N 0.922 124.066 122.820 0.540 0.000 2.330 39 A HA 0.744 5.083 4.320 0.032 0.000 0.327 39 A C -1.628 176.184 177.584 0.380 0.000 1.155 39 A CA -0.784 51.523 52.037 0.450 0.000 0.803 39 A CB 1.537 20.817 19.000 0.467 0.000 1.208 39 A HN 0.646 nan 8.150 nan 0.000 0.477 40 V N 2.589 122.658 119.914 0.258 0.000 2.540 40 V HA 0.609 4.748 4.120 0.032 0.000 0.302 40 V C -0.353 175.833 176.094 0.154 0.000 1.035 40 V CA -0.733 61.669 62.300 0.170 0.000 0.873 40 V CB 1.662 33.478 31.823 -0.013 0.000 0.992 40 V HN 0.931 nan 8.190 nan 0.000 0.428 41 K N 6.971 127.492 120.400 0.201 0.000 2.240 41 K HA 0.620 4.959 4.320 0.032 0.000 0.271 41 K C -1.197 175.389 176.600 -0.024 0.000 1.018 41 K CA -0.526 55.841 56.287 0.134 0.000 0.874 41 K CB 1.023 33.687 32.500 0.274 0.000 1.098 41 K HN 0.727 nan 8.250 nan 0.000 0.458 42 I N 4.762 125.264 120.570 -0.113 0.000 2.362 42 I HA 0.260 4.449 4.170 0.032 0.000 0.289 42 I C -0.691 175.308 176.117 -0.197 0.000 0.994 42 I CA -1.238 59.883 61.300 -0.300 0.000 1.158 42 I CB 1.860 39.626 38.000 -0.391 0.000 1.315 42 I HN 0.250 nan 8.210 nan 0.000 0.451 43 V N 4.536 124.313 119.914 -0.227 0.000 2.435 43 V HA 0.220 4.359 4.120 0.032 0.000 0.290 43 V C -0.060 175.966 176.094 -0.113 0.000 1.030 43 V CA -0.646 61.580 62.300 -0.123 0.000 0.881 43 V CB 1.879 33.596 31.823 -0.177 0.000 0.983 43 V HN 0.661 nan 8.190 nan 0.000 0.445 44 D N 3.622 124.024 120.400 0.002 0.000 2.374 44 D HA 0.151 4.810 4.640 0.032 0.000 0.240 44 D C 0.894 177.244 176.300 0.084 0.000 1.229 44 D CA 0.107 54.128 54.000 0.034 0.000 0.895 44 D CB 1.790 42.640 40.800 0.084 0.000 1.046 44 D HN 0.272 nan 8.370 nan 0.000 0.498 45 V N 4.587 124.515 119.914 0.024 0.000 2.358 45 V HA -0.230 3.909 4.120 0.032 0.000 0.246 45 V C 2.492 178.644 176.094 0.095 0.000 1.047 45 V CA 1.981 64.302 62.300 0.036 0.000 1.035 45 V CB -0.656 31.160 31.823 -0.011 0.000 0.658 45 V HN 0.685 nan 8.190 nan 0.000 0.452 46 A N -0.039 122.824 122.820 0.073 0.000 1.873 46 A HA -0.243 4.096 4.320 0.032 0.000 0.218 46 A C 2.292 179.932 177.584 0.093 0.000 1.193 46 A CA 1.948 54.028 52.037 0.070 0.000 0.629 46 A CB -0.452 18.581 19.000 0.054 0.000 0.826 46 A HN 0.449 nan 8.150 nan 0.000 0.447 47 K N -1.531 118.951 120.400 0.136 0.000 2.148 47 K HA -0.063 4.276 4.320 0.032 0.000 0.204 47 K C 1.780 178.512 176.600 0.220 0.000 1.050 47 K CA 1.134 57.538 56.287 0.194 0.000 0.942 47 K CB -0.479 32.163 32.500 0.237 0.000 0.724 47 K HN 0.576 nan 8.250 nan 0.000 0.446 48 F N 2.572 122.522 119.950 -0.000 0.000 2.060 48 F HA -0.231 4.314 4.527 0.031 0.000 0.295 48 F C 2.459 178.044 175.800 -0.359 0.000 1.120 48 F CA 2.248 60.012 58.000 -0.393 0.000 1.205 48 F CB -0.595 38.249 39.000 -0.260 0.000 0.986 48 F HN 0.078 nan 8.300 nan 0.000 0.470 49 T N -2.093 112.505 114.554 0.073 0.000 3.051 49 T HA -0.073 4.296 4.350 0.032 0.000 0.269 49 T C 1.845 176.492 174.700 -0.088 0.000 1.127 49 T CA 0.832 62.937 62.100 0.007 0.000 1.107 49 T CB -0.674 68.246 68.868 0.087 0.000 0.898 49 T HN 0.314 nan 8.240 nan 0.000 0.517 50 S N 0.542 116.192 115.700 -0.084 0.000 2.121 50 S HA 0.352 4.841 4.470 0.032 0.000 0.153 50 S C 0.909 175.436 174.600 -0.123 0.000 1.392 50 S CA 0.541 58.706 58.200 -0.060 0.000 2.333 50 S CB -0.499 62.705 63.200 0.007 0.000 0.305 50 S HN 0.799 nan 8.310 nan 0.000 0.351 51 S N 0.642 116.304 115.700 -0.062 0.000 3.323 51 S HA -0.124 4.365 4.470 0.032 0.000 0.637 51 S C -2.887 171.672 174.600 -0.068 0.000 2.667 51 S CA 0.627 58.794 58.200 -0.056 0.000 2.852 51 S CB -1.816 61.252 63.200 -0.220 0.000 0.331 51 S HN 0.778 nan 8.310 nan 0.000 1.796 52 P HA 0.586 nan 4.420 nan 0.000 0.301 52 P C 0.432 177.674 177.300 -0.098 0.000 1.337 52 P CA 0.506 63.568 63.100 -0.063 0.000 0.889 52 P CB 0.890 32.573 31.700 -0.028 0.000 1.050 53 G N 1.547 110.290 108.800 -0.096 0.000 2.199 53 G HA2 -0.190 3.789 3.960 0.032 0.000 0.254 53 G HA3 -0.190 3.789 3.960 0.032 0.000 0.254 53 G C -0.268 174.553 174.900 -0.131 0.000 0.982 53 G CA 0.012 45.057 45.100 -0.091 0.000 0.632 53 G HN 0.499 nan 8.290 nan 0.000 0.529 54 L N 0.914 122.000 121.223 -0.228 0.000 2.334 54 L HA 0.845 5.204 4.340 0.032 0.000 0.272 54 L C 0.669 177.431 176.870 -0.180 0.000 1.020 54 L CA -0.268 54.388 54.840 -0.306 0.000 0.812 54 L CB 2.056 43.626 42.059 -0.814 0.000 1.264 54 L HN 0.484 nan 8.230 nan 0.000 0.439 55 S N -1.291 114.394 115.700 -0.025 0.000 2.790 55 S HA 0.319 4.808 4.470 0.032 0.000 0.292 55 S C 0.443 175.131 174.600 0.147 0.000 1.197 55 S CA -0.325 57.903 58.200 0.046 0.000 0.851 55 S CB 1.349 64.558 63.200 0.015 0.000 1.217 55 S HN 0.498 nan 8.310 nan 0.000 0.526 56 T N 1.089 115.692 114.554 0.082 0.000 2.833 56 T HA -0.077 4.292 4.350 0.032 0.000 0.269 56 T C 1.641 176.365 174.700 0.040 0.000 1.054 56 T CA 2.083 64.215 62.100 0.053 0.000 1.135 56 T CB -0.613 68.269 68.868 0.024 0.000 0.869 56 T HN 0.755 nan 8.240 nan 0.000 0.466 57 E N 1.848 122.074 120.200 0.043 0.000 2.085 57 E HA -0.176 4.193 4.350 0.032 0.000 0.194 57 E C 1.822 178.451 176.600 0.047 0.000 0.994 57 E CA 1.510 57.930 56.400 0.033 0.000 0.801 57 E CB -0.416 29.300 29.700 0.026 0.000 0.743 57 E HN 0.417 nan 8.360 nan 0.000 0.453 58 D N -0.075 120.382 120.400 0.094 0.000 2.144 58 D HA -0.127 4.532 4.640 0.032 0.000 0.200 58 D C 2.099 178.435 176.300 0.060 0.000 0.978 58 D CA 1.045 55.121 54.000 0.126 0.000 0.833 58 D CB -0.069 40.882 40.800 0.252 0.000 0.961 58 D HN 0.297 nan 8.370 nan 0.000 0.470 59 L N 0.778 121.988 121.223 -0.023 0.000 2.056 59 L HA -0.127 4.232 4.340 0.032 0.000 0.207 59 L C 2.486 179.311 176.870 -0.076 0.000 1.078 59 L CA 1.029 55.769 54.840 -0.166 0.000 0.749 59 L CB -0.229 41.672 42.059 -0.264 0.000 0.901 59 L HN -0.092 nan 8.230 nan 0.000 0.433 60 K N -0.108 120.270 120.400 -0.036 0.000 2.097 60 K HA -0.184 4.155 4.320 0.032 0.000 0.205 60 K C 2.187 178.785 176.600 -0.003 0.000 1.050 60 K CA 0.976 57.248 56.287 -0.024 0.000 0.938 60 K CB -0.133 32.356 32.500 -0.017 0.000 0.718 60 K HN 0.216 nan 8.250 nan 0.000 0.442 61 R N 1.895 122.404 120.500 0.014 0.000 2.080 61 R HA -0.211 4.148 4.340 0.032 0.000 0.236 61 R C 2.187 178.514 176.300 0.045 0.000 1.137 61 R CA 2.056 58.176 56.100 0.033 0.000 0.943 61 R CB -0.186 30.140 30.300 0.044 0.000 0.846 61 R HN 0.216 nan 8.270 nan 0.000 0.431 62 E N -0.215 120.012 120.200 0.045 0.000 2.058 62 E HA -0.228 4.141 4.350 0.032 0.000 0.194 62 E C 1.821 178.463 176.600 0.069 0.000 0.997 62 E CA 1.412 57.855 56.400 0.073 0.000 0.801 62 E CB -0.189 29.548 29.700 0.061 0.000 0.746 62 E HN 0.522 nan 8.360 nan 0.000 0.450 63 A N 0.479 123.316 122.820 0.027 0.000 1.902 63 A HA -0.167 4.172 4.320 0.032 0.000 0.217 63 A C 2.378 179.983 177.584 0.034 0.000 1.181 63 A CA 1.754 53.798 52.037 0.011 0.000 0.623 63 A CB -0.894 18.083 19.000 -0.038 0.000 0.818 63 A HN 0.339 nan 8.150 nan 0.000 0.443 64 S N -0.359 115.359 115.700 0.029 0.000 2.359 64 S HA -0.174 4.315 4.470 0.032 0.000 0.223 64 S C 1.902 176.551 174.600 0.082 0.000 1.039 64 S CA 1.700 59.933 58.200 0.055 0.000 1.042 64 S CB -0.513 62.708 63.200 0.035 0.000 0.915 64 S HN 0.487 nan 8.310 nan 0.000 0.439 65 I N 0.706 121.313 120.570 0.061 0.000 2.179 65 I HA -0.233 3.956 4.170 0.032 0.000 0.242 65 I C 2.424 178.541 176.117 0.000 0.000 1.088 65 I CA 1.091 62.416 61.300 0.041 0.000 1.357 65 I CB -0.461 37.581 38.000 0.071 0.000 1.051 65 I HN 0.423 nan 8.210 nan 0.000 0.409 66 C N -0.491 118.824 119.300 0.024 0.000 2.446 66 C HA -0.151 4.328 4.460 0.032 0.000 0.279 66 C C 2.761 177.776 174.990 0.041 0.000 1.366 66 C CA 0.699 59.719 59.018 0.003 0.000 1.763 66 C CB -1.428 26.382 27.740 0.116 0.000 1.929 66 C HN 0.542 nan 8.230 nan 0.000 0.509 67 H N 1.614 120.667 119.070 -0.028 0.000 2.353 67 H HA -0.136 4.440 4.556 0.033 0.000 0.300 67 H C 2.194 177.523 175.328 0.002 0.000 1.090 67 H CA 2.273 58.307 56.048 -0.023 0.000 1.327 67 H CB -0.308 29.438 29.762 -0.027 0.000 1.383 67 H HN 0.552 nan 8.280 nan 0.000 0.508 68 M N -0.462 119.114 119.600 -0.040 0.000 2.288 68 M HA 0.085 4.584 4.480 0.032 0.000 0.266 68 M C -0.158 176.144 176.300 0.002 0.000 1.072 68 M CA 1.065 56.322 55.300 -0.071 0.000 1.132 68 M CB 0.328 32.928 32.600 -0.000 0.000 1.386 68 M HN 0.009 nan 8.290 nan 0.000 0.432 69 L N 3.664 124.900 121.223 0.022 0.000 2.295 69 L HA 0.334 4.693 4.340 0.032 0.000 0.288 69 L C -0.572 176.392 176.870 0.156 0.000 1.079 69 L CA -0.385 54.556 54.840 0.169 0.000 0.830 69 L CB 0.117 42.173 42.059 -0.006 0.000 1.200 69 L HN 0.175 nan 8.230 nan 0.000 0.438 70 K N 4.025 124.548 120.400 0.205 0.000 2.483 70 K HA 0.472 4.811 4.320 0.032 0.000 0.256 70 K C -1.037 175.442 176.600 -0.202 0.000 0.961 70 K CA -0.493 55.797 56.287 0.005 0.000 0.873 70 K CB 1.987 34.474 32.500 -0.022 0.000 1.107 70 K HN 0.469 nan 8.250 nan 0.000 0.432 71 H N 2.776 121.686 119.070 -0.266 0.000 2.974 71 H HA 0.213 4.785 4.556 0.027 0.000 0.366 71 H C -2.184 173.023 175.328 -0.203 0.000 1.155 71 H CA -1.467 54.354 56.048 -0.379 0.000 1.186 71 H CB 2.688 32.171 29.762 -0.465 0.000 1.799 71 H HN 0.081 nan 8.280 nan 0.000 0.541 72 P HA -0.066 nan 4.420 nan 0.000 0.225 72 P C 0.440 177.490 177.300 -0.417 0.000 1.148 72 P CA 1.207 64.025 63.100 -0.470 0.000 0.779 72 P CB 0.191 31.517 31.700 -0.623 0.000 0.780 73 H N -1.745 117.457 119.070 0.219 0.000 2.512 73 H HA 0.367 4.941 4.556 0.029 0.000 0.276 73 H C 0.379 175.828 175.328 0.202 0.000 1.126 73 H CA -0.267 55.908 56.048 0.212 0.000 1.060 73 H CB 0.487 30.376 29.762 0.212 0.000 1.646 73 H HN 0.197 nan 8.280 nan 0.000 0.571 74 I N 1.204 121.933 120.570 0.265 0.000 2.465 74 I HA 0.135 4.324 4.170 0.032 0.000 0.291 74 I C 0.089 176.319 176.117 0.188 0.000 1.014 74 I CA -1.039 60.415 61.300 0.257 0.000 1.093 74 I CB 3.072 41.221 38.000 0.248 0.000 1.267 74 I HN -0.245 nan 8.210 nan 0.000 0.431 75 V N 5.577 125.618 119.914 0.212 0.000 2.434 75 V HA -0.035 4.104 4.120 0.032 0.000 0.281 75 V C 0.636 176.897 176.094 0.278 0.000 1.005 75 V CA 0.095 62.510 62.300 0.192 0.000 1.089 75 V CB 0.130 32.026 31.823 0.121 0.000 0.978 75 V HN 0.722 nan 8.190 nan 0.000 0.474 76 E N 3.999 124.352 120.200 0.255 0.000 2.344 76 E HA 0.203 4.572 4.350 0.032 0.000 0.270 76 E C -0.460 176.332 176.600 0.320 0.000 1.021 76 E CA -0.826 55.713 56.400 0.232 0.000 0.887 76 E CB 1.038 30.823 29.700 0.141 0.000 0.997 76 E HN 0.568 nan 8.360 nan 0.000 0.429 77 L N 5.751 127.077 121.223 0.172 0.000 2.313 77 L HA 0.046 4.405 4.340 0.032 0.000 0.282 77 L C -0.006 176.816 176.870 -0.079 0.000 1.092 77 L CA 0.089 54.822 54.840 -0.179 0.000 0.831 77 L CB 0.860 42.766 42.059 -0.256 0.000 1.159 77 L HN 0.720 nan 8.230 nan 0.000 0.442 78 L N 3.829 124.994 121.223 -0.097 0.000 2.200 78 L HA 0.330 4.689 4.340 0.032 0.000 0.200 78 L C 0.612 177.450 176.870 -0.053 0.000 1.072 78 L CA 0.932 55.766 54.840 -0.009 0.000 0.787 78 L CB -0.715 41.380 42.059 0.061 0.000 0.957 78 L HN 0.859 nan 8.230 nan 0.000 0.459 79 E N -2.139 117.992 120.200 -0.116 0.000 2.423 79 E HA 0.503 4.872 4.350 0.032 0.000 0.280 79 E C -1.012 175.480 176.600 -0.181 0.000 1.030 79 E CA -0.801 55.508 56.400 -0.152 0.000 0.812 79 E CB 1.653 31.252 29.700 -0.169 0.000 1.313 79 E HN -0.047 nan 8.360 nan 0.000 0.456 80 T N -1.069 113.339 114.554 -0.243 0.000 2.893 80 T HA 0.630 4.999 4.350 0.032 0.000 0.293 80 T C -1.335 173.218 174.700 -0.246 0.000 1.027 80 T CA -0.610 61.399 62.100 -0.151 0.000 0.988 80 T CB 0.734 69.529 68.868 -0.122 0.000 1.043 80 T HN 0.437 nan 8.240 nan 0.000 0.461 81 Y N 0.356 120.706 120.300 0.084 0.000 2.485 81 Y HA 0.645 5.214 4.550 0.032 0.000 0.345 81 Y C 0.203 176.198 175.900 0.158 0.000 0.998 81 Y CA -1.009 57.164 58.100 0.123 0.000 1.059 81 Y CB 2.714 41.268 38.460 0.155 0.000 1.234 81 Y HN 0.759 nan 8.280 nan 0.000 0.461 82 S N 2.007 117.866 115.700 0.265 0.000 2.733 82 S HA 0.674 5.163 4.470 0.032 0.000 0.307 82 S C -1.233 173.490 174.600 0.205 0.000 1.127 82 S CA -0.867 57.451 58.200 0.197 0.000 1.097 82 S CB 0.633 63.885 63.200 0.087 0.000 1.003 82 S HN 0.589 nan 8.310 nan 0.000 0.477 83 S N 1.614 117.470 115.700 0.260 0.000 2.592 83 S HA 0.679 5.168 4.470 0.032 0.000 0.275 83 S C -1.000 173.726 174.600 0.211 0.000 1.169 83 S CA -0.939 57.383 58.200 0.204 0.000 0.958 83 S CB 1.365 64.669 63.200 0.173 0.000 1.095 83 S HN 0.468 nan 8.310 nan 0.000 0.471 84 D N 0.860 121.337 120.400 0.127 0.000 2.895 84 D HA -0.052 4.607 4.640 0.032 0.000 0.197 84 D C 1.006 177.344 176.300 0.064 0.000 0.971 84 D CA 2.027 56.087 54.000 0.099 0.000 0.997 84 D CB -1.515 39.363 40.800 0.129 0.000 1.049 84 D HN 1.883 nan 8.370 nan 0.000 0.450 85 G N -0.446 108.386 108.800 0.055 0.000 2.143 85 G HA2 -0.305 3.674 3.960 0.032 0.000 0.248 85 G HA3 -0.305 3.674 3.960 0.032 0.000 0.248 85 G C 0.091 174.991 174.900 0.001 0.000 0.991 85 G CA 0.793 45.911 45.100 0.029 0.000 0.689 85 G HN 0.364 nan 8.290 nan 0.000 0.522 86 M N 0.176 119.774 119.600 -0.003 0.000 2.383 86 M HA 0.722 5.221 4.480 0.032 0.000 0.325 86 M C -0.299 175.900 176.300 -0.168 0.000 1.092 86 M CA -0.755 54.461 55.300 -0.139 0.000 0.961 86 M CB 1.819 34.300 32.600 -0.198 0.000 1.672 86 M HN 0.137 nan 8.290 nan 0.000 0.438 87 L N 4.919 125.972 121.223 -0.283 0.000 2.305 87 L HA 0.522 4.881 4.340 0.032 0.000 0.284 87 L C -1.776 174.894 176.870 -0.334 0.000 1.013 87 L CA -0.594 54.141 54.840 -0.175 0.000 0.819 87 L CB 0.789 42.763 42.059 -0.141 0.000 1.227 87 L HN 0.678 nan 8.230 nan 0.000 0.417 88 Y N 5.072 125.318 120.300 -0.090 0.000 2.334 88 Y HA 0.422 4.991 4.550 0.031 0.000 0.336 88 Y C 0.109 175.952 175.900 -0.095 0.000 0.960 88 Y CA -0.516 57.464 58.100 -0.201 0.000 1.164 88 Y CB 1.636 39.843 38.460 -0.423 0.000 1.155 88 Y HN 0.459 nan 8.280 nan 0.000 0.478 89 M N 4.377 123.973 119.600 -0.008 0.000 2.072 89 M HA 0.406 4.905 4.480 0.032 0.000 0.331 89 M C -1.156 175.038 176.300 -0.176 0.000 1.004 89 M CA -0.762 54.466 55.300 -0.122 0.000 0.952 89 M CB 1.054 33.591 32.600 -0.106 0.000 1.511 89 M HN 0.302 nan 8.290 nan 0.000 0.422 90 V N 5.032 124.821 119.914 -0.209 0.000 2.385 90 V HA 0.400 4.538 4.120 0.032 0.000 0.269 90 V C -0.482 175.490 176.094 -0.203 0.000 1.043 90 V CA -0.200 62.034 62.300 -0.110 0.000 0.906 90 V CB 0.152 31.916 31.823 -0.098 0.000 0.995 90 V HN 0.569 nan 8.190 nan 0.000 0.467 91 F N 2.215 122.276 119.950 0.186 0.000 2.523 91 F HA 0.474 5.019 4.527 0.030 0.000 0.329 91 F C 0.829 176.839 175.800 0.350 0.000 1.061 91 F CA -1.081 57.053 58.000 0.224 0.000 0.967 91 F CB 1.156 40.264 39.000 0.180 0.000 1.218 91 F HN 0.634 nan 8.300 nan 0.000 0.480 92 E N 0.881 121.386 120.200 0.507 0.000 2.436 92 E HA -0.004 4.365 4.350 0.032 0.000 0.262 92 E C -1.217 175.600 176.600 0.361 0.000 1.063 92 E CA -0.304 56.332 56.400 0.393 0.000 0.944 92 E CB 0.572 30.420 29.700 0.247 0.000 0.950 92 E HN 0.433 nan 8.360 nan 0.000 0.444 93 F N 3.075 123.076 119.950 0.084 0.000 2.404 93 F HA 0.255 4.801 4.527 0.032 0.000 0.345 93 F C -0.403 175.414 175.800 0.028 0.000 1.110 93 F CA -1.095 56.937 58.000 0.052 0.000 1.130 93 F CB 1.037 40.027 39.000 -0.017 0.000 1.129 93 F HN 0.390 nan 8.300 nan 0.000 0.500 94 M N 5.657 124.906 119.600 -0.585 0.000 2.061 94 M HA 0.127 4.626 4.480 0.032 0.000 0.346 94 M C 0.252 176.018 176.300 -0.889 0.000 1.112 94 M CA -0.230 54.771 55.300 -0.499 0.000 1.021 94 M CB 0.762 33.195 32.600 -0.279 0.000 1.530 94 M HN 0.548 nan 8.290 nan 0.000 0.437 95 D N 2.159 122.210 120.400 -0.581 0.000 2.328 95 D HA 0.191 4.850 4.640 0.032 0.000 0.226 95 D C 0.625 176.799 176.300 -0.211 0.000 1.066 95 D CA 0.282 54.036 54.000 -0.411 0.000 0.861 95 D CB 0.558 41.317 40.800 -0.069 0.000 0.912 95 D HN 0.754 nan 8.370 nan 0.000 0.521 96 G N -0.771 107.900 108.800 -0.215 0.000 2.511 96 G HA2 0.639 4.618 3.960 0.032 0.000 0.318 96 G HA3 0.639 4.618 3.960 0.032 0.000 0.318 96 G C -0.394 174.437 174.900 -0.115 0.000 1.210 96 G CA -0.203 44.824 45.100 -0.122 0.000 0.969 96 G HN 0.184 nan 8.290 nan 0.000 0.484 97 A N -0.132 122.654 122.820 -0.056 0.000 2.275 97 A HA 0.610 4.949 4.320 0.032 0.000 0.282 97 A C 0.449 178.052 177.584 0.032 0.000 1.275 97 A CA 0.096 52.130 52.037 -0.005 0.000 0.842 97 A CB 0.122 19.131 19.000 0.016 0.000 1.280 97 A HN 0.872 nan 8.150 nan 0.000 0.508 98 D N -1.346 119.143 120.400 0.149 0.000 2.357 98 D HA 0.194 4.853 4.640 0.032 0.000 0.242 98 D C 1.037 177.321 176.300 -0.026 0.000 1.153 98 D CA -0.163 53.864 54.000 0.045 0.000 0.918 98 D CB 0.243 41.073 40.800 0.049 0.000 1.181 98 D HN 0.285 nan 8.370 nan 0.000 0.435 99 L N 0.691 121.821 121.223 -0.155 0.000 2.127 99 L HA -0.068 4.291 4.340 0.032 0.000 0.211 99 L C 1.914 178.686 176.870 -0.164 0.000 1.089 99 L CA 0.632 55.318 54.840 -0.257 0.000 0.757 99 L CB -1.839 39.948 42.059 -0.454 0.000 0.899 99 L HN 0.548 nan 8.230 nan 0.000 0.434 100 C N -0.679 118.529 119.300 -0.153 0.000 2.466 100 C HA 0.006 4.485 4.460 0.032 0.000 0.278 100 C C 2.621 177.522 174.990 -0.148 0.000 1.288 100 C CA 0.138 59.058 59.018 -0.163 0.000 1.722 100 C CB -1.018 26.652 27.740 -0.117 0.000 2.017 100 C HN 0.505 nan 8.230 nan 0.000 0.488 101 F N 1.477 121.413 119.950 -0.023 0.000 2.102 101 F HA -0.107 4.439 4.527 0.032 0.000 0.298 101 F C 2.512 178.284 175.800 -0.047 0.000 1.105 101 F CA 1.384 59.364 58.000 -0.033 0.000 1.239 101 F CB -0.897 38.079 39.000 -0.040 0.000 0.991 101 F HN 0.211 nan 8.300 nan 0.000 0.474 102 E N 0.307 120.584 120.200 0.128 0.000 2.110 102 E HA -0.183 4.186 4.350 0.032 0.000 0.193 102 E C 2.491 179.105 176.600 0.025 0.000 0.988 102 E CA 1.043 57.474 56.400 0.052 0.000 0.804 102 E CB -0.649 29.052 29.700 0.002 0.000 0.745 102 E HN 0.415 nan 8.360 nan 0.000 0.458 103 I N 0.564 121.110 120.570 -0.040 0.000 2.208 103 I HA -0.275 3.913 4.170 0.032 0.000 0.245 103 I C 2.373 178.422 176.117 -0.114 0.000 1.097 103 I CA 0.876 62.089 61.300 -0.145 0.000 1.363 103 I CB -0.189 37.535 38.000 -0.461 0.000 1.051 103 I HN -0.060 nan 8.210 nan 0.000 0.413 104 V N 0.436 120.310 119.914 -0.066 0.000 2.358 104 V HA -0.274 3.865 4.120 0.032 0.000 0.246 104 V C 2.379 178.503 176.094 0.050 0.000 1.047 104 V CA 1.719 64.016 62.300 -0.005 0.000 1.035 104 V CB -0.706 31.132 31.823 0.026 0.000 0.658 104 V HN 0.369 nan 8.190 nan 0.000 0.452 105 K N 0.100 120.537 120.400 0.063 0.000 2.009 105 K HA -0.240 4.099 4.320 0.032 0.000 0.210 105 K C 2.424 179.086 176.600 0.104 0.000 1.049 105 K CA 1.955 58.287 56.287 0.074 0.000 0.929 105 K CB -0.359 32.179 32.500 0.063 0.000 0.714 105 K HN 0.330 nan 8.250 nan 0.000 0.440 106 R N 0.934 121.498 120.500 0.106 0.000 2.096 106 R HA -0.201 4.158 4.340 0.032 0.000 0.240 106 R C 2.168 178.620 176.300 0.254 0.000 1.139 106 R CA 1.805 58.004 56.100 0.165 0.000 0.952 106 R CB -0.349 30.029 30.300 0.131 0.000 0.854 106 R HN 0.225 nan 8.270 nan 0.000 0.436 107 A N 1.101 124.036 122.820 0.192 0.000 1.898 107 A HA -0.148 4.191 4.320 0.032 0.000 0.216 107 A C 1.653 179.318 177.584 0.136 0.000 1.181 107 A CA 1.761 53.923 52.037 0.210 0.000 0.620 107 A CB -0.430 18.707 19.000 0.228 0.000 0.819 107 A HN 0.434 nan 8.150 nan 0.000 0.442 108 D N -0.036 120.430 120.400 0.110 0.000 2.269 108 D HA 0.064 4.723 4.640 0.032 0.000 0.208 108 D C 1.812 178.154 176.300 0.069 0.000 0.963 108 D CA 1.127 55.171 54.000 0.074 0.000 0.864 108 D CB -0.202 40.636 40.800 0.063 0.000 0.936 108 D HN 0.437 nan 8.370 nan 0.000 0.505 109 A N -0.333 122.563 122.820 0.126 0.000 2.238 109 A HA 0.400 4.739 4.320 0.032 0.000 0.208 109 A C 1.758 179.347 177.584 0.008 0.000 1.177 109 A CA 1.036 53.160 52.037 0.145 0.000 0.804 109 A CB -0.130 19.052 19.000 0.304 0.000 0.823 109 A HN 0.237 nan 8.150 nan 0.000 0.482 110 G N -2.260 106.513 108.800 -0.046 0.000 2.159 110 G HA2 -0.211 3.768 3.960 0.032 0.000 0.227 110 G HA3 -0.211 3.768 3.960 0.032 0.000 0.227 110 G C -0.083 174.591 174.900 -0.376 0.000 0.986 110 G CA -0.013 44.944 45.100 -0.238 0.000 0.651 110 G HN 0.313 nan 8.290 nan 0.000 0.523 111 F N 0.288 120.214 119.950 -0.040 0.000 2.397 111 F HA 0.601 5.148 4.527 0.032 0.000 0.331 111 F C 1.068 176.845 175.800 -0.038 0.000 1.090 111 F CA -0.983 57.001 58.000 -0.027 0.000 1.065 111 F CB 1.622 40.638 39.000 0.025 0.000 1.184 111 F HN -0.051 nan 8.300 nan 0.000 0.499 112 V N 3.175 123.184 119.914 0.157 0.000 2.529 112 V HA -0.112 4.027 4.120 0.032 0.000 0.292 112 V C -0.624 175.682 176.094 0.353 0.000 1.028 112 V CA -0.145 62.255 62.300 0.168 0.000 1.074 112 V CB -0.052 31.836 31.823 0.109 0.000 0.958 112 V HN 0.614 nan 8.190 nan 0.000 0.481 113 Y N 5.862 126.412 120.300 0.415 0.000 2.342 113 Y HA 0.582 5.151 4.550 0.031 0.000 0.338 113 Y C 0.443 176.415 175.900 0.119 0.000 0.965 113 Y CA -0.190 58.031 58.100 0.201 0.000 1.159 113 Y CB 1.150 39.698 38.460 0.148 0.000 1.157 113 Y HN 0.791 nan 8.280 nan 0.000 0.486 114 S N 2.330 117.759 115.700 -0.452 0.000 2.740 114 S HA 0.366 4.855 4.470 0.032 0.000 0.300 114 S C 0.440 174.766 174.600 -0.456 0.000 1.147 114 S CA -0.885 57.104 58.200 -0.351 0.000 0.871 114 S CB 1.694 64.827 63.200 -0.111 0.000 1.173 114 S HN 0.785 nan 8.310 nan 0.000 0.510 115 E N 0.372 120.466 120.200 -0.176 0.000 2.118 115 E HA -0.153 4.216 4.350 0.032 0.000 0.195 115 E C 2.213 178.704 176.600 -0.182 0.000 0.992 115 E CA 1.308 57.711 56.400 0.004 0.000 0.804 115 E CB -0.441 29.425 29.700 0.276 0.000 0.741 115 E HN 0.701 nan 8.360 nan 0.000 0.458 116 A N 0.729 123.423 122.820 -0.211 0.000 1.908 116 A HA -0.175 4.164 4.320 0.032 0.000 0.218 116 A C 2.479 179.898 177.584 -0.275 0.000 1.181 116 A CA 1.356 53.230 52.037 -0.272 0.000 0.627 116 A CB -0.670 18.223 19.000 -0.178 0.000 0.818 116 A HN 0.128 nan 8.150 nan 0.000 0.445 117 V N -0.139 119.622 119.914 -0.254 0.000 2.261 117 V HA -0.257 3.882 4.120 0.032 0.000 0.246 117 V C 3.073 179.012 176.094 -0.260 0.000 1.047 117 V CA 2.034 64.172 62.300 -0.271 0.000 1.015 117 V CB -1.382 30.353 31.823 -0.148 0.000 0.642 117 V HN 0.625 nan 8.190 nan 0.000 0.446 118 A N -0.462 122.276 122.820 -0.137 0.000 1.883 118 A HA -0.265 4.074 4.320 0.032 0.000 0.217 118 A C 2.581 180.200 177.584 0.058 0.000 1.186 118 A CA 2.404 54.513 52.037 0.120 0.000 0.624 118 A CB -0.916 18.208 19.000 0.206 0.000 0.822 118 A HN 0.503 nan 8.150 nan 0.000 0.444 119 S N -1.284 114.232 115.700 -0.306 0.000 2.359 119 S HA -0.281 4.208 4.470 0.032 0.000 0.224 119 S C 2.010 176.479 174.600 -0.220 0.000 1.035 119 S CA 1.782 59.586 58.200 -0.661 0.000 1.018 119 S CB -0.679 61.707 63.200 -1.357 0.000 0.876 119 S HN 0.773 nan 8.310 nan 0.000 0.448 120 H N -1.342 117.544 119.070 -0.308 0.000 2.352 120 H HA -0.125 4.449 4.556 0.030 0.000 0.299 120 H C 1.956 177.232 175.328 -0.086 0.000 1.097 120 H CA 1.968 57.884 56.048 -0.220 0.000 1.311 120 H CB -0.279 29.314 29.762 -0.282 0.000 1.377 120 H HN 0.636 nan 8.280 nan 0.000 0.504 121 Y N -0.462 119.763 120.300 -0.126 0.000 2.181 121 Y HA -0.244 4.324 4.550 0.030 0.000 0.288 121 Y C 2.942 178.771 175.900 -0.118 0.000 1.146 121 Y CA 0.196 58.198 58.100 -0.164 0.000 1.164 121 Y CB 0.052 38.482 38.460 -0.050 0.000 0.982 121 Y HN 0.261 nan 8.280 nan 0.000 0.515 122 M N -0.073 119.610 119.600 0.139 0.000 2.086 122 M HA -0.247 4.252 4.480 0.032 0.000 0.261 122 M C 2.207 178.521 176.300 0.025 0.000 1.067 122 M CA 1.531 56.890 55.300 0.098 0.000 1.116 122 M CB -1.049 31.672 32.600 0.201 0.000 1.348 122 M HN 0.231 nan 8.290 nan 0.000 0.407 123 R N 0.176 120.681 120.500 0.009 0.000 2.091 123 R HA -0.205 4.154 4.340 0.032 0.000 0.238 123 R C 2.079 178.320 176.300 -0.100 0.000 1.136 123 R CA 1.764 57.854 56.100 -0.017 0.000 0.959 123 R CB -0.083 30.225 30.300 0.014 0.000 0.856 123 R HN 0.533 nan 8.270 nan 0.000 0.437 124 Q N -0.049 119.630 119.800 -0.202 0.000 2.079 124 Q HA -0.137 4.222 4.340 0.032 0.000 0.200 124 Q C 2.213 178.029 176.000 -0.307 0.000 0.974 124 Q CA 1.637 57.156 55.803 -0.474 0.000 0.840 124 Q CB -0.093 28.267 28.738 -0.630 0.000 0.898 124 Q HN 0.429 nan 8.270 nan 0.000 0.430 125 I N 0.604 121.077 120.570 -0.163 0.000 2.179 125 I HA -0.296 3.893 4.170 0.032 0.000 0.242 125 I C 2.156 178.205 176.117 -0.113 0.000 1.088 125 I CA 1.167 62.399 61.300 -0.113 0.000 1.357 125 I CB -0.303 37.643 38.000 -0.090 0.000 1.051 125 I HN 0.191 nan 8.210 nan 0.000 0.409 126 L N 0.275 121.437 121.223 -0.102 0.000 2.141 126 L HA -0.173 4.186 4.340 0.032 0.000 0.209 126 L C 2.507 179.294 176.870 -0.139 0.000 1.094 126 L CA 1.244 56.013 54.840 -0.119 0.000 0.763 126 L CB -0.491 41.525 42.059 -0.072 0.000 0.908 126 L HN 0.260 nan 8.230 nan 0.000 0.437 127 E N 0.113 120.255 120.200 -0.095 0.000 2.051 127 E HA -0.230 4.139 4.350 0.032 0.000 0.192 127 E C 2.322 178.836 176.600 -0.143 0.000 0.991 127 E CA 1.175 57.554 56.400 -0.035 0.000 0.799 127 E CB -0.144 29.608 29.700 0.088 0.000 0.748 127 E HN 0.506 nan 8.360 nan 0.000 0.449 128 A N 1.251 123.989 122.820 -0.136 0.000 1.865 128 A HA -0.189 4.150 4.320 0.032 0.000 0.217 128 A C 2.208 179.705 177.584 -0.146 0.000 1.191 128 A CA 1.253 53.166 52.037 -0.208 0.000 0.623 128 A CB -0.792 18.226 19.000 0.031 0.000 0.826 128 A HN 0.146 nan 8.150 nan 0.000 0.444 129 L N -0.972 120.152 121.223 -0.164 0.000 2.131 129 L HA -0.187 4.172 4.340 0.032 0.000 0.210 129 L C 2.743 179.354 176.870 -0.432 0.000 1.092 129 L CA 1.637 56.297 54.840 -0.299 0.000 0.759 129 L CB -0.495 41.331 42.059 -0.388 0.000 0.903 129 L HN 0.515 nan 8.230 nan 0.000 0.435 130 R N -0.265 120.031 120.500 -0.340 0.000 2.083 130 R HA -0.276 4.083 4.340 0.032 0.000 0.237 130 R C 2.514 178.778 176.300 -0.060 0.000 1.137 130 R CA 2.124 58.023 56.100 -0.336 0.000 0.951 130 R CB -0.596 29.523 30.300 -0.301 0.000 0.851 130 R HN 0.312 nan 8.270 nan 0.000 0.434 131 Y N 0.816 121.025 120.300 -0.152 0.000 2.145 131 Y HA -0.270 4.295 4.550 0.025 0.000 0.286 131 Y C 2.340 178.257 175.900 0.028 0.000 1.145 131 Y CA 1.561 59.629 58.100 -0.053 0.000 1.148 131 Y CB -0.671 37.667 38.460 -0.203 0.000 0.981 131 Y HN 0.190 nan 8.280 nan 0.000 0.507 132 C N 0.456 119.730 119.300 -0.043 0.000 2.367 132 C HA -0.283 4.196 4.460 0.032 0.000 0.276 132 C C 2.609 177.680 174.990 0.135 0.000 1.195 132 C CA 1.944 60.981 59.018 0.031 0.000 1.756 132 C CB -1.659 26.205 27.740 0.207 0.000 2.046 132 C HN 0.672 nan 8.230 nan 0.000 0.453 133 H N -0.268 118.820 119.070 0.030 0.000 2.423 133 H HA -0.133 4.440 4.556 0.029 0.000 0.297 133 H C 1.771 177.169 175.328 0.117 0.000 1.075 133 H CA 1.037 57.140 56.048 0.092 0.000 1.342 133 H CB -0.145 29.695 29.762 0.129 0.000 1.395 133 H HN 0.496 nan 8.280 nan 0.000 0.530 134 D N 0.565 121.106 120.400 0.235 0.000 2.158 134 D HA -0.129 4.530 4.640 0.032 0.000 0.197 134 D C 1.319 177.639 176.300 0.033 0.000 0.995 134 D CA 0.971 55.062 54.000 0.152 0.000 0.846 134 D CB -0.257 40.618 40.800 0.125 0.000 0.941 134 D HN 0.396 nan 8.370 nan 0.000 0.456 135 N N 0.779 119.446 118.700 -0.056 0.000 2.314 135 N HA -0.031 4.728 4.740 0.032 0.000 0.200 135 N C -0.240 175.264 175.510 -0.010 0.000 1.135 135 N CA 0.017 53.019 53.050 -0.081 0.000 0.835 135 N CB 0.306 38.663 38.487 -0.216 0.000 0.989 135 N HN 0.061 nan 8.380 nan 0.000 0.478 136 N N 0.676 119.397 118.700 0.036 0.000 2.725 136 N HA -0.178 4.581 4.740 0.032 0.000 0.249 136 N C -0.820 174.716 175.510 0.042 0.000 1.103 136 N CA 0.729 53.797 53.050 0.031 0.000 0.707 136 N CB -1.328 37.166 38.487 0.012 0.000 1.043 136 N HN 0.405 nan 8.380 nan 0.000 0.553 137 I N 1.212 121.836 120.570 0.091 0.000 2.404 137 I HA 0.449 4.638 4.170 0.032 0.000 0.293 137 I C 0.792 177.047 176.117 0.231 0.000 0.992 137 I CA -1.011 60.372 61.300 0.137 0.000 1.149 137 I CB 1.473 39.557 38.000 0.140 0.000 1.315 137 I HN 0.031 nan 8.210 nan 0.000 0.446 138 I N 2.189 122.880 120.570 0.202 0.000 2.493 138 I HA 0.385 4.574 4.170 0.032 0.000 0.298 138 I C 0.757 177.027 176.117 0.256 0.000 0.998 138 I CA -0.516 60.938 61.300 0.257 0.000 1.137 138 I CB 1.832 39.937 38.000 0.175 0.000 1.310 138 I HN 0.638 nan 8.210 nan 0.000 0.445 139 H N 5.952 125.112 119.070 0.150 0.000 2.343 139 H HA 0.097 4.672 4.556 0.031 0.000 0.303 139 H C 0.780 176.103 175.328 -0.009 0.000 1.068 139 H CA 1.817 57.854 56.048 -0.019 0.000 1.359 139 H CB 0.421 30.069 29.762 -0.190 0.000 1.402 139 H HN 0.832 nan 8.280 nan 0.000 0.515 140 R N -0.598 120.030 120.500 0.213 0.000 3.922 140 R HA -0.180 4.179 4.340 0.032 0.000 0.447 140 R C -0.444 175.947 176.300 0.152 0.000 1.035 140 R CA 1.224 57.409 56.100 0.142 0.000 1.289 140 R CB -1.635 28.730 30.300 0.108 0.000 1.906 140 R HN 0.326 nan 8.270 nan 0.000 0.540 141 D N 0.241 120.836 120.400 0.327 0.000 2.865 141 D HA 0.165 4.824 4.640 0.032 0.000 0.347 141 D C -0.729 175.616 176.300 0.074 0.000 1.498 141 D CA -0.139 53.983 54.000 0.203 0.000 0.787 141 D CB 0.828 41.700 40.800 0.120 0.000 1.190 141 D HN -0.020 nan 8.370 nan 0.000 0.445 142 V N 2.674 122.552 119.914 -0.060 0.000 2.450 142 V HA 0.196 4.335 4.120 0.032 0.000 0.281 142 V C 0.454 176.351 176.094 -0.329 0.000 1.019 142 V CA 0.721 62.851 62.300 -0.284 0.000 1.062 142 V CB 0.112 31.837 31.823 -0.164 0.000 0.979 142 V HN 0.300 nan 8.190 nan 0.000 0.477 143 K N 4.199 124.313 120.400 -0.477 0.000 2.607 143 K HA 0.490 4.829 4.320 0.032 0.000 0.287 143 K C -2.929 173.408 176.600 -0.438 0.000 0.996 143 K CA -1.583 54.186 56.287 -0.864 0.000 0.876 143 K CB 1.411 33.094 32.500 -1.362 0.000 1.496 143 K HN 0.049 nan 8.250 nan 0.000 0.415 144 P HA -0.180 nan 4.420 nan 0.000 0.216 144 P C 0.406 177.624 177.300 -0.138 0.000 1.153 144 P CA 1.489 64.505 63.100 -0.140 0.000 0.858 144 P CB 0.126 31.822 31.700 -0.006 0.000 0.789 145 E N -1.031 119.090 120.200 -0.132 0.000 2.267 145 E HA -0.137 4.231 4.350 0.032 0.000 0.197 145 E C 1.153 177.706 176.600 -0.078 0.000 0.998 145 E CA 0.916 57.274 56.400 -0.070 0.000 0.830 145 E CB -0.738 28.933 29.700 -0.049 0.000 0.751 145 E HN 0.266 nan 8.360 nan 0.000 0.491 146 N N -0.304 118.319 118.700 -0.129 0.000 2.270 146 N HA 0.049 4.808 4.740 0.032 0.000 0.198 146 N C -0.970 174.462 175.510 -0.131 0.000 1.117 146 N CA 0.146 53.126 53.050 -0.117 0.000 0.845 146 N CB 1.168 39.575 38.487 -0.133 0.000 0.980 146 N HN -0.079 nan 8.380 nan 0.000 0.486 147 V N 2.268 122.100 119.914 -0.137 0.000 2.326 147 V HA 0.423 4.562 4.120 0.032 0.000 0.281 147 V C -0.129 175.886 176.094 -0.132 0.000 1.015 147 V CA -0.600 61.618 62.300 -0.135 0.000 0.823 147 V CB 1.646 33.372 31.823 -0.161 0.000 1.009 147 V HN -0.027 nan 8.190 nan 0.000 0.436 148 L N 4.621 125.778 121.223 -0.111 0.000 2.333 148 L HA 0.590 4.949 4.340 0.032 0.000 0.269 148 L C -0.577 176.217 176.870 -0.126 0.000 1.010 148 L CA -0.957 53.816 54.840 -0.111 0.000 0.818 148 L CB 2.025 44.025 42.059 -0.099 0.000 1.306 148 L HN 0.288 nan 8.230 nan 0.000 0.430 149 L N 1.576 122.719 121.223 -0.133 0.000 2.380 149 L HA 0.170 4.529 4.340 0.032 0.000 0.273 149 L C 1.272 178.086 176.870 -0.094 0.000 1.138 149 L CA 0.354 55.129 54.840 -0.107 0.000 0.832 149 L CB 1.082 43.088 42.059 -0.088 0.000 1.124 149 L HN 0.856 nan 8.230 nan 0.000 0.454 150 A N 3.171 125.955 122.820 -0.060 0.000 2.067 150 A HA 0.022 4.361 4.320 0.032 0.000 0.219 150 A C 0.965 178.503 177.584 -0.076 0.000 1.158 150 A CA 1.263 53.260 52.037 -0.067 0.000 0.661 150 A CB -0.054 18.930 19.000 -0.026 0.000 0.801 150 A HN 0.812 nan 8.150 nan 0.000 0.452 151 S N -2.195 113.474 115.700 -0.052 0.000 2.625 151 S HA 0.515 5.004 4.470 0.032 0.000 0.271 151 S C -0.939 173.644 174.600 -0.029 0.000 1.161 151 S CA -0.959 57.216 58.200 -0.040 0.000 0.820 151 S CB 0.963 64.155 63.200 -0.013 0.000 1.137 151 S HN 0.137 nan 8.310 nan 0.000 0.470 152 K N 1.333 121.722 120.400 -0.019 0.000 2.307 152 K HA 0.351 4.690 4.320 0.032 0.000 0.240 152 K C -0.589 176.004 176.600 -0.012 0.000 1.214 152 K CA 0.081 56.361 56.287 -0.012 0.000 1.149 152 K CB -0.165 32.334 32.500 -0.003 0.000 1.668 152 K HN 0.513 nan 8.250 nan 0.000 0.314 153 E N 0.318 120.508 120.200 -0.017 0.000 2.356 153 E HA 0.179 4.548 4.350 0.032 0.000 0.275 153 E C -0.076 176.495 176.600 -0.048 0.000 0.904 153 E CA -0.849 55.528 56.400 -0.038 0.000 0.757 153 E CB 1.354 31.041 29.700 -0.021 0.000 1.232 153 E HN 0.113 nan 8.360 nan 0.000 0.442 154 N N 0.510 119.130 118.700 -0.133 0.000 2.223 154 N HA -0.131 4.628 4.740 0.032 0.000 0.185 154 N C 1.491 176.980 175.510 -0.034 0.000 1.016 154 N CA 1.571 54.532 53.050 -0.149 0.000 0.863 154 N CB -0.059 38.205 38.487 -0.372 0.000 0.983 154 N HN 0.439 nan 8.380 nan 0.000 0.429 155 S N -0.736 114.953 115.700 -0.018 0.000 2.575 155 S HA 0.383 4.872 4.470 0.032 0.000 0.215 155 S C 0.778 175.423 174.600 0.075 0.000 0.966 155 S CA -0.476 57.746 58.200 0.037 0.000 0.911 155 S CB 0.060 63.272 63.200 0.019 0.000 0.780 155 S HN 0.301 nan 8.310 nan 0.000 0.514 156 A N 3.803 126.663 122.820 0.067 0.000 2.498 156 A HA 0.501 4.840 4.320 0.032 0.000 0.239 156 A C -1.931 175.716 177.584 0.105 0.000 1.068 156 A CA -1.112 50.963 52.037 0.063 0.000 0.766 156 A CB -0.221 18.799 19.000 0.033 0.000 1.003 156 A HN 0.388 nan 8.150 nan 0.000 0.497 157 P HA 0.383 nan 4.420 nan 0.000 0.276 157 P C -0.704 176.654 177.300 0.096 0.000 1.261 157 P CA -0.298 62.884 63.100 0.137 0.000 0.800 157 P CB 0.853 32.645 31.700 0.153 0.000 1.066 158 V N 1.368 121.350 119.914 0.112 0.000 2.628 158 V HA 0.406 4.545 4.120 0.032 0.000 0.306 158 V C 0.252 176.418 176.094 0.120 0.000 1.045 158 V CA -0.498 61.805 62.300 0.005 0.000 0.905 158 V CB 1.687 33.405 31.823 -0.174 0.000 0.997 158 V HN 0.474 nan 8.190 nan 0.000 0.436 159 K N 3.261 123.697 120.400 0.059 0.000 2.427 159 K HA 0.569 4.908 4.320 0.032 0.000 0.252 159 K C -1.398 175.239 176.600 0.062 0.000 0.931 159 K CA -0.954 55.401 56.287 0.114 0.000 0.793 159 K CB 2.669 35.227 32.500 0.097 0.000 1.211 159 K HN 0.431 nan 8.250 nan 0.000 0.426 160 L N 1.883 123.170 121.223 0.107 0.000 2.331 160 L HA 0.455 4.814 4.340 0.032 0.000 0.278 160 L C 0.071 177.066 176.870 0.209 0.000 1.106 160 L CA 0.728 55.605 54.840 0.062 0.000 0.824 160 L CB 0.900 42.976 42.059 0.028 0.000 1.142 160 L HN 0.801 nan 8.230 nan 0.000 0.443 161 G N 2.229 111.094 108.800 0.108 0.000 3.222 161 G HA2 0.355 4.334 3.960 0.032 0.000 0.263 161 G HA3 0.355 4.334 3.960 0.032 0.000 0.263 161 G C -0.926 174.059 174.900 0.141 0.000 1.312 161 G CA -0.366 44.843 45.100 0.181 0.000 0.934 161 G HN 0.634 nan 8.290 nan 0.000 0.577 162 D N -1.432 119.011 120.400 0.070 0.000 3.142 162 D HA -0.175 4.484 4.640 0.032 0.000 0.221 162 D C -0.193 176.063 176.300 -0.074 0.000 1.193 162 D CA 0.291 54.302 54.000 0.018 0.000 0.900 162 D CB -0.924 39.869 40.800 -0.013 0.000 0.886 162 D HN 0.207 nan 8.370 nan 0.000 0.399 163 F N 0.321 120.238 119.950 -0.055 0.000 2.701 163 F HA 0.327 4.873 4.527 0.030 0.000 0.295 163 F C 2.257 178.000 175.800 -0.095 0.000 1.165 163 F CA 0.249 58.158 58.000 -0.152 0.000 1.399 163 F CB 0.347 39.346 39.000 -0.000 0.000 0.996 163 F HN 0.363 nan 8.300 nan 0.000 0.513 164 G N 0.114 108.937 108.800 0.039 0.000 2.462 164 G HA2 -0.182 3.797 3.960 0.032 0.000 0.220 164 G HA3 -0.182 3.797 3.960 0.032 0.000 0.220 164 G C 1.364 176.299 174.900 0.058 0.000 1.121 164 G CA 1.492 46.635 45.100 0.072 0.000 0.758 164 G HN 0.378 nan 8.290 nan 0.000 0.559 165 V N -3.245 116.655 119.914 -0.022 0.000 3.176 165 V HA 0.776 4.915 4.120 0.032 0.000 0.332 165 V C 0.889 176.978 176.094 -0.008 0.000 1.414 165 V CA -0.356 61.948 62.300 0.007 0.000 1.133 165 V CB -0.262 31.575 31.823 0.023 0.000 1.088 165 V HN 0.372 nan 8.190 nan 0.000 0.473 166 A N 0.916 123.720 122.820 -0.027 0.000 2.425 166 A HA 0.738 5.077 4.320 0.032 0.000 0.242 166 A C -0.397 177.247 177.584 0.101 0.000 1.077 166 A CA -0.065 52.001 52.037 0.047 0.000 0.781 166 A CB 0.657 19.787 19.000 0.216 0.000 1.020 166 A HN 0.766 nan 8.150 nan 0.000 0.494 167 I N -0.185 120.453 120.570 0.112 0.000 2.752 167 I HA 0.278 4.467 4.170 0.032 0.000 0.295 167 I C -0.493 175.670 176.117 0.077 0.000 1.219 167 I CA -0.458 60.892 61.300 0.083 0.000 1.030 167 I CB 1.999 40.037 38.000 0.063 0.000 1.259 167 I HN 0.839 nan 8.210 nan 0.000 0.423 168 Q N 5.607 125.438 119.800 0.053 0.000 2.286 168 Q HA 0.488 4.847 4.340 0.032 0.000 0.257 168 Q C -1.236 174.770 176.000 0.011 0.000 0.941 168 Q CA -0.489 55.335 55.803 0.036 0.000 0.912 168 Q CB 1.206 29.961 28.738 0.027 0.000 1.192 168 Q HN 0.565 nan 8.270 nan 0.000 0.410 169 L N 2.090 123.313 121.223 0.001 0.000 2.453 169 L HA 0.400 4.759 4.340 0.032 0.000 0.261 169 L C 0.982 177.836 176.870 -0.025 0.000 1.179 169 L CA -0.348 54.477 54.840 -0.025 0.000 0.813 169 L CB 0.471 42.510 42.059 -0.033 0.000 1.110 169 L HN 0.756 nan 8.230 nan 0.000 0.466 170 G N -0.457 108.319 108.800 -0.039 0.000 2.563 170 G HA2 0.070 4.049 3.960 0.032 0.000 0.283 170 G HA3 0.070 4.049 3.960 0.032 0.000 0.283 170 G C 0.608 175.492 174.900 -0.028 0.000 1.309 170 G CA -0.286 44.795 45.100 -0.032 0.000 1.022 170 G HN 0.824 nan 8.290 nan 0.000 0.501 171 E N -0.684 119.502 120.200 -0.024 0.000 2.085 171 E HA -0.231 4.138 4.350 0.032 0.000 0.194 171 E C 2.559 179.145 176.600 -0.022 0.000 0.994 171 E CA 1.858 58.246 56.400 -0.019 0.000 0.801 171 E CB -0.250 29.440 29.700 -0.017 0.000 0.743 171 E HN 0.474 nan 8.360 nan 0.000 0.453 172 S N -0.710 114.973 115.700 -0.029 0.000 2.440 172 S HA -0.072 4.417 4.470 0.032 0.000 0.238 172 S C 1.666 176.248 174.600 -0.031 0.000 1.010 172 S CA 1.247 59.429 58.200 -0.030 0.000 0.972 172 S CB -0.417 62.760 63.200 -0.038 0.000 0.774 172 S HN 0.603 nan 8.310 nan 0.000 0.501 173 G N 0.293 109.071 108.800 -0.036 0.000 2.136 173 G HA2 -0.194 3.785 3.960 0.032 0.000 0.242 173 G HA3 -0.194 3.785 3.960 0.032 0.000 0.242 173 G C -0.203 174.666 174.900 -0.052 0.000 0.989 173 G CA 0.394 45.472 45.100 -0.037 0.000 0.682 173 G HN 0.611 nan 8.290 nan 0.000 0.522 174 L N -0.623 120.556 121.223 -0.074 0.000 2.350 174 L HA 0.885 5.243 4.340 0.032 0.000 0.260 174 L C 0.398 177.160 176.870 -0.181 0.000 1.015 174 L CA -1.490 53.277 54.840 -0.123 0.000 0.821 174 L CB 2.296 44.292 42.059 -0.105 0.000 1.370 174 L HN 0.334 nan 8.230 nan 0.000 0.416 175 V N -1.488 118.226 119.914 -0.335 0.000 3.074 175 V HA 0.957 5.096 4.120 0.032 0.000 0.314 175 V C -0.097 175.722 176.094 -0.458 0.000 1.117 175 V CA -0.758 61.322 62.300 -0.366 0.000 1.014 175 V CB 1.680 33.280 31.823 -0.372 0.000 1.057 175 V HN 0.856 nan 8.190 nan 0.000 0.438 176 A N 1.434 124.082 122.820 -0.287 0.000 2.304 176 A HA 0.837 5.176 4.320 0.032 0.000 0.271 176 A C 1.253 178.746 177.584 -0.151 0.000 1.091 176 A CA 0.441 52.361 52.037 -0.194 0.000 0.812 176 A CB 0.010 18.945 19.000 -0.109 0.000 1.056 176 A HN 2.855 nan 8.150 nan 0.000 0.489 177 G N 0.842 109.602 108.800 -0.066 0.000 2.652 177 G HA2 0.146 4.125 3.960 0.032 0.000 0.318 177 G HA3 0.146 4.125 3.960 0.032 0.000 0.318 177 G C 1.263 176.204 174.900 0.068 0.000 1.295 177 G CA 0.597 45.695 45.100 -0.003 0.000 0.999 177 G HN 2.640 nan 8.290 nan 0.000 0.548 178 G N 0.046 108.868 108.800 0.037 0.000 2.942 178 G HA2 0.023 4.002 3.960 0.032 0.000 0.290 178 G HA3 0.023 4.002 3.960 0.032 0.000 0.290 178 G C 0.481 175.413 174.900 0.053 0.000 0.295 178 G CA 1.014 46.138 45.100 0.040 0.000 1.201 178 G HN 0.850 nan 8.290 nan 0.000 0.204 179 R N 0.879 121.368 120.500 -0.019 0.000 2.399 179 R HA 0.284 4.643 4.340 0.032 0.000 0.324 179 R C 0.150 176.446 176.300 -0.005 0.000 1.030 179 R CA -0.232 55.830 56.100 -0.064 0.000 0.984 179 R CB 0.930 31.157 30.300 -0.123 0.000 0.961 179 R HN 0.362 nan 8.270 nan 0.000 0.433 180 V N 2.831 122.744 119.914 -0.001 0.000 2.735 180 V HA 0.845 4.984 4.120 0.032 0.000 0.310 180 V C 0.215 176.325 176.094 0.027 0.000 1.061 180 V CA 0.591 62.914 62.300 0.038 0.000 0.913 180 V CB 1.593 33.466 31.823 0.084 0.000 1.005 180 V HN 0.999 nan 8.190 nan 0.000 0.428 181 G N 4.423 113.261 108.800 0.063 0.000 2.342 181 G HA2 0.026 4.005 3.960 0.032 0.000 0.220 181 G HA3 0.026 4.005 3.960 0.032 0.000 0.220 181 G C -0.377 174.601 174.900 0.130 0.000 1.243 181 G CA -0.193 44.960 45.100 0.088 0.000 1.083 181 G HN 1.174 nan 8.290 nan 0.000 0.500 182 T N 2.798 117.467 114.554 0.192 0.000 2.770 182 T HA 0.574 4.943 4.350 0.032 0.000 0.283 182 T C -1.400 173.497 174.700 0.329 0.000 0.988 182 T CA -0.605 61.652 62.100 0.262 0.000 0.957 182 T CB 2.173 71.226 68.868 0.307 0.000 0.930 182 T HN 0.293 nan 8.240 nan 0.000 0.443 183 P HA -0.230 nan 4.420 nan 0.000 0.220 183 P C 1.459 178.839 177.300 0.134 0.000 1.155 183 P CA 1.399 64.627 63.100 0.212 0.000 0.880 183 P CB 0.072 31.725 31.700 -0.079 0.000 0.790 184 H N -3.091 116.078 119.070 0.165 0.000 2.491 184 H HA 0.012 4.587 4.556 0.031 0.000 0.290 184 H C 1.197 176.377 175.328 -0.246 0.000 1.050 184 H CA 1.080 57.086 56.048 -0.070 0.000 1.309 184 H CB -0.282 29.349 29.762 -0.219 0.000 1.392 184 H HN 0.268 nan 8.280 nan 0.000 0.554 185 F N -0.792 119.353 119.950 0.326 0.000 2.682 185 F HA 0.232 4.778 4.527 0.031 0.000 0.308 185 F C 0.903 176.890 175.800 0.312 0.000 1.093 185 F CA -0.269 57.926 58.000 0.326 0.000 1.244 185 F CB 0.222 39.359 39.000 0.228 0.000 1.052 185 F HN -0.131 nan 8.300 nan 0.000 0.573 186 M N 1.330 121.111 119.600 0.301 0.000 2.238 186 M HA 0.296 4.795 4.480 0.032 0.000 0.350 186 M C 0.607 176.738 176.300 -0.283 0.000 1.321 186 M CA -0.242 55.078 55.300 0.034 0.000 1.097 186 M CB 0.631 33.224 32.600 -0.012 0.000 1.713 186 M HN 0.161 nan 8.290 nan 0.000 0.455 187 A N 6.260 128.752 122.820 -0.547 0.000 2.366 187 A HA 0.339 4.678 4.320 0.032 0.000 0.249 187 A C -1.590 175.418 177.584 -0.960 0.000 1.084 187 A CA -1.293 50.034 52.037 -1.183 0.000 0.794 187 A CB -0.334 18.256 19.000 -0.684 0.000 1.034 187 A HN 0.647 nan 8.150 nan 0.000 0.491 188 P HA -0.208 nan 4.420 nan 0.000 0.216 188 P C 1.102 178.133 177.300 -0.448 0.000 1.150 188 P CA 1.639 64.326 63.100 -0.689 0.000 0.837 188 P CB -0.022 31.302 31.700 -0.627 0.000 0.786 189 E N 0.337 120.306 120.200 -0.385 0.000 2.204 189 E HA -0.090 4.279 4.350 0.032 0.000 0.195 189 E C 1.856 178.318 176.600 -0.230 0.000 0.990 189 E CA 1.101 57.365 56.400 -0.227 0.000 0.821 189 E CB -1.387 28.242 29.700 -0.118 0.000 0.750 189 E HN 0.115 nan 8.360 nan 0.000 0.477 190 V N 1.585 121.262 119.914 -0.395 0.000 2.273 190 V HA -0.192 3.947 4.120 0.032 0.000 0.242 190 V C 2.766 178.650 176.094 -0.351 0.000 1.035 190 V CA 1.368 63.404 62.300 -0.439 0.000 1.013 190 V CB -0.438 31.021 31.823 -0.605 0.000 0.652 190 V HN 0.090 nan 8.190 nan 0.000 0.452 191 V N 0.077 119.727 119.914 -0.441 0.000 2.317 191 V HA -0.339 3.800 4.120 0.032 0.000 0.251 191 V C 2.257 178.103 176.094 -0.414 0.000 1.065 191 V CA 2.180 64.140 62.300 -0.568 0.000 1.049 191 V CB -0.833 30.596 31.823 -0.656 0.000 0.651 191 V HN 0.533 nan 8.190 nan 0.000 0.450 192 K N -0.702 119.517 120.400 -0.301 0.000 2.525 192 K HA 0.105 4.444 4.320 0.032 0.000 0.192 192 K C 0.571 177.085 176.600 -0.143 0.000 1.029 192 K CA -0.037 56.127 56.287 -0.205 0.000 1.029 192 K CB 0.001 32.398 32.500 -0.173 0.000 0.814 192 K HN 0.388 nan 8.250 nan 0.000 0.503 193 R N 1.216 121.637 120.500 -0.132 0.000 3.336 193 R HA -0.185 4.174 4.340 0.032 0.000 0.260 193 R C -1.058 175.231 176.300 -0.019 0.000 1.032 193 R CA 0.644 56.710 56.100 -0.056 0.000 0.693 193 R CB -2.109 28.151 30.300 -0.067 0.000 1.134 193 R HN 0.380 nan 8.270 nan 0.000 0.433 194 E N 0.282 120.484 120.200 0.002 0.000 2.227 194 E HA 0.337 4.705 4.350 0.032 0.000 0.268 194 E C -2.322 174.321 176.600 0.072 0.000 0.990 194 E CA -2.435 53.972 56.400 0.011 0.000 0.856 194 E CB 0.999 30.691 29.700 -0.014 0.000 1.159 194 E HN -0.098 nan 8.360 nan 0.000 0.401 195 P HA -0.054 nan 4.420 nan 0.000 0.265 195 P C -1.350 175.962 177.300 0.019 0.000 1.187 195 P CA 0.688 63.747 63.100 -0.069 0.000 0.766 195 P CB 0.106 31.761 31.700 -0.074 0.000 0.820 196 Y N 0.063 120.335 120.300 -0.047 0.000 2.670 196 Y HA 0.842 5.411 4.550 0.030 0.000 0.334 196 Y C 0.015 175.895 175.900 -0.034 0.000 1.185 196 Y CA -0.892 57.181 58.100 -0.046 0.000 1.053 196 Y CB 0.598 39.022 38.460 -0.060 0.000 1.298 196 Y HN 0.589 nan 8.280 nan 0.000 0.459 197 G N 0.633 109.575 108.800 0.237 0.000 2.894 197 G HA2 0.190 4.169 3.960 0.032 0.000 0.164 197 G HA3 0.190 4.169 3.960 0.032 0.000 0.164 197 G C -0.313 174.649 174.900 0.103 0.000 1.180 197 G CA -0.652 44.517 45.100 0.115 0.000 0.997 197 G HN 0.543 nan 8.290 nan 0.000 0.572 198 K N 0.825 121.197 120.400 -0.046 0.000 2.127 198 K HA -0.095 4.244 4.320 0.032 0.000 0.208 198 K C -0.710 175.934 176.600 0.073 0.000 1.047 198 K CA 2.084 58.255 56.287 -0.193 0.000 0.927 198 K CB -0.589 31.674 32.500 -0.395 0.000 0.716 198 K HN 0.141 nan 8.250 nan 0.000 0.450 199 P HA -0.157 nan 4.420 nan 0.000 0.221 199 P C 1.416 178.827 177.300 0.186 0.000 1.145 199 P CA 1.006 64.203 63.100 0.162 0.000 0.795 199 P CB -0.149 31.629 31.700 0.130 0.000 0.775 200 V N -2.649 117.350 119.914 0.141 0.000 2.490 200 V HA -0.207 3.932 4.120 0.032 0.000 0.250 200 V C 1.685 177.900 176.094 0.201 0.000 1.061 200 V CA 2.154 64.514 62.300 0.100 0.000 1.064 200 V CB -1.356 30.426 31.823 -0.068 0.000 0.670 200 V HN -0.012 nan 8.190 nan 0.000 0.461 201 D N 0.542 121.080 120.400 0.231 0.000 2.194 201 D HA -0.030 4.629 4.640 0.032 0.000 0.204 201 D C 2.296 178.710 176.300 0.191 0.000 0.964 201 D CA 1.444 55.577 54.000 0.221 0.000 0.846 201 D CB -0.080 40.893 40.800 0.287 0.000 0.962 201 D HN 0.454 nan 8.370 nan 0.000 0.490 202 V N 0.988 121.037 119.914 0.224 0.000 2.295 202 V HA -0.204 3.935 4.120 0.032 0.000 0.246 202 V C 2.213 178.419 176.094 0.187 0.000 1.049 202 V CA 1.297 63.700 62.300 0.173 0.000 1.024 202 V CB -0.483 31.448 31.823 0.180 0.000 0.648 202 V HN 0.397 nan 8.190 nan 0.000 0.447 203 W N 1.407 122.751 121.300 0.072 0.000 2.335 203 W HA -0.179 4.498 4.660 0.030 0.000 0.311 203 W C 2.210 178.790 176.519 0.101 0.000 1.213 203 W CA 2.173 59.560 57.345 0.071 0.000 1.274 203 W CB -0.775 28.714 29.460 0.048 0.000 1.148 203 W HN 0.350 nan 8.180 nan 0.000 0.498 204 G N 0.208 109.232 108.800 0.373 0.000 2.418 204 G HA2 -0.305 3.674 3.960 0.032 0.000 0.217 204 G HA3 -0.305 3.674 3.960 0.032 0.000 0.217 204 G C 1.613 176.615 174.900 0.170 0.000 1.158 204 G CA 1.408 46.700 45.100 0.320 0.000 0.771 204 G HN 0.348 nan 8.290 nan 0.000 0.545 205 C N 0.795 120.144 119.300 0.082 0.000 2.425 205 C HA 0.064 4.543 4.460 0.032 0.000 0.277 205 C C 3.215 178.205 174.990 0.000 0.000 1.280 205 C CA 0.723 59.757 59.018 0.028 0.000 1.744 205 C CB -1.100 26.646 27.740 0.009 0.000 1.989 205 C HN 0.515 nan 8.230 nan 0.000 0.491 206 G N 0.141 108.901 108.800 -0.067 0.000 2.408 206 G HA2 -0.116 3.863 3.960 0.032 0.000 0.217 206 G HA3 -0.116 3.863 3.960 0.032 0.000 0.217 206 G C 1.622 176.415 174.900 -0.178 0.000 1.150 206 G CA 1.267 46.263 45.100 -0.174 0.000 0.776 206 G HN 0.415 nan 8.290 nan 0.000 0.542 207 V N 1.219 121.030 119.914 -0.172 0.000 2.358 207 V HA -0.116 4.023 4.120 0.032 0.000 0.246 207 V C 2.756 178.906 176.094 0.092 0.000 1.047 207 V CA 1.303 63.547 62.300 -0.095 0.000 1.035 207 V CB -0.427 31.378 31.823 -0.029 0.000 0.658 207 V HN 0.373 nan 8.190 nan 0.000 0.452 208 I N -0.299 120.377 120.570 0.177 0.000 2.163 208 I HA -0.272 3.917 4.170 0.032 0.000 0.243 208 I C 2.464 178.622 176.117 0.068 0.000 1.085 208 I CA 1.529 62.911 61.300 0.136 0.000 1.347 208 I CB -0.419 37.624 38.000 0.072 0.000 1.044 208 I HN 0.319 nan 8.210 nan 0.000 0.408 209 L N 0.477 121.730 121.223 0.051 0.000 2.042 209 L HA -0.245 4.114 4.340 0.032 0.000 0.210 209 L C 2.300 179.183 176.870 0.022 0.000 1.076 209 L CA 1.813 56.671 54.840 0.030 0.000 0.749 209 L CB -0.903 41.145 42.059 -0.019 0.000 0.893 209 L HN 0.119 nan 8.230 nan 0.000 0.432 210 F N -0.045 119.851 119.950 -0.090 0.000 2.095 210 F HA -0.252 4.293 4.527 0.031 0.000 0.298 210 F C 2.254 177.996 175.800 -0.096 0.000 1.104 210 F CA 2.039 60.034 58.000 -0.008 0.000 1.232 210 F CB -0.247 38.657 39.000 -0.160 0.000 0.987 210 F HN 0.083 nan 8.300 nan 0.000 0.475 211 I N -0.212 120.407 120.570 0.082 0.000 2.179 211 I HA -0.343 3.846 4.170 0.032 0.000 0.242 211 I C 2.383 178.382 176.117 -0.196 0.000 1.088 211 I CA 1.244 62.445 61.300 -0.165 0.000 1.357 211 I CB -0.630 37.186 38.000 -0.306 0.000 1.051 211 I HN 0.147 nan 8.210 nan 0.000 0.409 212 L N 0.134 121.307 121.223 -0.083 0.000 2.043 212 L HA -0.249 4.110 4.340 0.032 0.000 0.212 212 L C 2.466 179.333 176.870 -0.006 0.000 1.075 212 L CA 1.503 56.356 54.840 0.023 0.000 0.752 212 L CB -0.511 41.631 42.059 0.138 0.000 0.891 212 L HN 0.313 nan 8.230 nan 0.000 0.432 213 L N -1.195 119.887 121.223 -0.234 0.000 2.240 213 L HA -0.075 4.284 4.340 0.032 0.000 0.211 213 L C 2.281 178.711 176.870 -0.733 0.000 1.106 213 L CA 1.252 55.795 54.840 -0.494 0.000 0.793 213 L CB -0.168 41.426 42.059 -0.775 0.000 0.927 213 L HN 0.371 nan 8.230 nan 0.000 0.446 214 S N -2.609 112.642 115.700 -0.748 0.000 2.628 214 S HA 0.248 4.737 4.470 0.032 0.000 0.246 214 S C 1.445 175.821 174.600 -0.373 0.000 1.062 214 S CA 0.391 58.147 58.200 -0.741 0.000 1.028 214 S CB 1.084 63.613 63.200 -1.118 0.000 0.985 214 S HN 0.359 nan 8.310 nan 0.000 0.551 215 G N 0.841 109.453 108.800 -0.314 0.000 2.168 215 G HA2 -0.273 3.706 3.960 0.032 0.000 0.263 215 G HA3 -0.273 3.706 3.960 0.032 0.000 0.263 215 G C 0.198 174.930 174.900 -0.280 0.000 0.977 215 G CA 0.209 45.134 45.100 -0.291 0.000 0.659 215 G HN 0.724 nan 8.290 nan 0.000 0.533 216 C N 0.329 119.530 119.300 -0.165 0.000 2.366 216 C HA 0.738 5.217 4.460 0.032 0.000 0.345 216 C C 0.968 175.981 174.990 0.038 0.000 1.209 216 C CA -1.010 58.001 59.018 -0.010 0.000 2.050 216 C CB 1.055 28.921 27.740 0.210 0.000 2.359 216 C HN 0.438 nan 8.230 nan 0.000 0.527 217 L N 4.341 125.532 121.223 -0.053 0.000 2.331 217 L HA 0.256 4.615 4.340 0.032 0.000 0.278 217 L C -1.019 175.731 176.870 -0.199 0.000 1.106 217 L CA -0.921 53.852 54.840 -0.111 0.000 0.824 217 L CB 1.086 43.112 42.059 -0.056 0.000 1.142 217 L HN 0.565 nan 8.230 nan 0.000 0.443 218 P HA -0.049 nan 4.420 nan 0.000 0.222 218 P C -0.294 176.387 177.300 -1.033 0.000 1.153 218 P CA 1.034 63.226 63.100 -1.515 0.000 0.798 218 P CB 0.251 30.427 31.700 -2.540 0.000 0.796 219 F N 0.284 120.193 119.950 -0.069 0.000 2.518 219 F HA 0.487 5.032 4.527 0.031 0.000 0.323 219 F C 0.219 176.109 175.800 0.150 0.000 1.129 219 F CA -1.182 56.798 58.000 -0.033 0.000 0.920 219 F CB 1.265 40.253 39.000 -0.020 0.000 1.160 219 F HN -0.094 nan 8.300 nan 0.000 0.440 220 Y N -0.311 120.106 120.300 0.195 0.000 2.840 220 Y HA 0.940 5.508 4.550 0.031 0.000 0.324 220 Y C 0.107 176.068 175.900 0.101 0.000 1.378 220 Y CA -1.585 56.634 58.100 0.198 0.000 1.077 220 Y CB 1.113 39.656 38.460 0.139 0.000 1.361 220 Y HN 1.044 nan 8.280 nan 0.000 0.459 221 G N 0.067 109.040 108.800 0.288 0.000 2.409 221 G HA2 0.270 4.249 3.960 0.032 0.000 0.421 221 G HA3 0.270 4.249 3.960 0.032 0.000 0.421 221 G C -0.434 174.490 174.900 0.040 0.000 1.259 221 G CA -0.492 44.688 45.100 0.134 0.000 1.011 221 G HN 1.481 nan 8.290 nan 0.000 0.497 222 T N -0.541 114.008 114.554 -0.008 0.000 2.855 222 T HA 0.281 4.650 4.350 0.032 0.000 0.322 222 T C 1.494 176.094 174.700 -0.166 0.000 1.088 222 T CA 0.968 63.032 62.100 -0.059 0.000 1.104 222 T CB 0.963 69.805 68.868 -0.044 0.000 0.996 222 T HN 0.776 nan 8.240 nan 0.000 0.549 223 K N 0.265 120.527 120.400 -0.229 0.000 2.127 223 K HA -0.198 4.141 4.320 0.032 0.000 0.208 223 K C 2.109 178.420 176.600 -0.482 0.000 1.047 223 K CA 1.956 57.965 56.287 -0.463 0.000 0.927 223 K CB -0.140 32.141 32.500 -0.364 0.000 0.716 223 K HN 0.683 nan 8.250 nan 0.000 0.450 224 E N -0.015 120.065 120.200 -0.199 0.000 2.371 224 E HA -0.049 4.320 4.350 0.032 0.000 0.194 224 E C 1.679 178.243 176.600 -0.059 0.000 1.012 224 E CA 0.652 57.010 56.400 -0.070 0.000 0.860 224 E CB 0.200 29.896 29.700 -0.007 0.000 0.811 224 E HN 0.010 nan 8.360 nan 0.000 0.502 225 R N -0.290 120.152 120.500 -0.095 0.000 2.080 225 R HA 0.078 4.437 4.340 0.032 0.000 0.222 225 R C 1.968 178.202 176.300 -0.110 0.000 1.107 225 R CA 0.481 56.532 56.100 -0.082 0.000 0.980 225 R CB -0.763 29.492 30.300 -0.074 0.000 0.879 225 R HN 0.227 nan 8.270 nan 0.000 0.439 226 L N 0.059 121.176 121.223 -0.176 0.000 1.963 226 L HA -0.172 4.187 4.340 0.032 0.000 0.220 226 L C 1.847 178.664 176.870 -0.088 0.000 1.076 226 L CA 1.947 56.666 54.840 -0.202 0.000 0.772 226 L CB -0.907 40.888 42.059 -0.441 0.000 0.892 226 L HN 0.250 nan 8.230 nan 0.000 0.435 227 F N -0.374 119.500 119.950 -0.127 0.000 2.171 227 F HA -0.214 4.332 4.527 0.031 0.000 0.300 227 F C 2.441 178.152 175.800 -0.148 0.000 1.090 227 F CA 0.964 58.876 58.000 -0.147 0.000 1.293 227 F CB -0.225 38.702 39.000 -0.123 0.000 1.013 227 F HN 0.251 nan 8.300 nan 0.000 0.486 228 E N 0.264 120.505 120.200 0.069 0.000 2.077 228 E HA -0.169 4.200 4.350 0.032 0.000 0.193 228 E C 2.513 179.094 176.600 -0.033 0.000 0.989 228 E CA 0.943 57.343 56.400 -0.000 0.000 0.800 228 E CB -0.533 29.162 29.700 -0.008 0.000 0.746 228 E HN 0.460 nan 8.360 nan 0.000 0.452 229 G N 1.506 110.287 108.800 -0.032 0.000 2.459 229 G HA2 -0.277 3.702 3.960 0.032 0.000 0.217 229 G HA3 -0.277 3.702 3.960 0.032 0.000 0.217 229 G C 1.614 176.427 174.900 -0.144 0.000 1.183 229 G CA 0.910 46.008 45.100 -0.003 0.000 0.776 229 G HN 0.121 nan 8.290 nan 0.000 0.552 230 I N 0.534 120.896 120.570 -0.346 0.000 2.163 230 I HA -0.187 4.002 4.170 0.032 0.000 0.243 230 I C 2.705 178.589 176.117 -0.390 0.000 1.085 230 I CA 0.973 61.886 61.300 -0.645 0.000 1.347 230 I CB -0.198 37.549 38.000 -0.422 0.000 1.044 230 I HN 0.154 nan 8.210 nan 0.000 0.408 231 I N 0.228 120.655 120.570 -0.237 0.000 2.286 231 I HA -0.279 3.910 4.170 0.032 0.000 0.248 231 I C 2.359 178.406 176.117 -0.117 0.000 1.115 231 I CA 1.245 62.433 61.300 -0.185 0.000 1.392 231 I CB -0.215 37.704 38.000 -0.135 0.000 1.065 231 I HN 0.103 nan 8.210 nan 0.000 0.418 232 K N 0.671 121.026 120.400 -0.075 0.000 2.217 232 K HA 0.049 4.388 4.320 0.032 0.000 0.202 232 K C 1.369 177.984 176.600 0.025 0.000 1.051 232 K CA 0.961 57.234 56.287 -0.024 0.000 0.952 232 K CB -0.576 31.919 32.500 -0.008 0.000 0.736 232 K HN 0.381 nan 8.250 nan 0.000 0.453 233 G N 0.721 109.556 108.800 0.059 0.000 2.155 233 G HA2 -0.331 3.648 3.960 0.032 0.000 0.257 233 G HA3 -0.331 3.648 3.960 0.032 0.000 0.257 233 G C -0.288 174.818 174.900 0.344 0.000 0.983 233 G CA 0.507 45.761 45.100 0.256 0.000 0.676 233 G HN 0.301 nan 8.290 nan 0.000 0.528 234 K N 0.178 120.723 120.400 0.243 0.000 2.234 234 K HA 0.599 4.938 4.320 0.032 0.000 0.277 234 K C -0.105 176.581 176.600 0.142 0.000 1.038 234 K CA -0.715 55.599 56.287 0.045 0.000 0.888 234 K CB 0.647 33.138 32.500 -0.015 0.000 1.091 234 K HN 0.499 nan 8.250 nan 0.000 0.467 235 Y N -0.484 119.816 120.300 0.000 0.000 2.576 235 Y HA 0.545 5.114 4.550 0.031 0.000 0.346 235 Y C -0.834 174.996 175.900 -0.116 0.000 1.018 235 Y CA -1.451 56.530 58.100 -0.198 0.000 1.050 235 Y CB 1.225 39.318 38.460 -0.611 0.000 1.280 235 Y HN 0.151 nan 8.280 nan 0.000 0.474 236 K N 2.675 123.144 120.400 0.115 0.000 2.323 236 K HA 0.475 4.814 4.320 0.032 0.000 0.259 236 K C -1.207 175.464 176.600 0.118 0.000 0.947 236 K CA -0.811 55.519 56.287 0.073 0.000 0.819 236 K CB 2.040 34.593 32.500 0.087 0.000 1.109 236 K HN 0.762 nan 8.250 nan 0.000 0.429 237 M N 2.959 122.496 119.600 -0.104 0.000 2.664 237 M HA 0.082 4.581 4.480 0.032 0.000 0.332 237 M C 0.121 176.382 176.300 -0.064 0.000 1.354 237 M CA -0.252 54.757 55.300 -0.485 0.000 1.399 237 M CB -0.087 31.922 32.600 -0.984 0.000 1.224 237 M HN 0.514 nan 8.290 nan 0.000 0.479 238 N N 3.774 122.587 118.700 0.187 0.000 2.332 238 N HA -0.049 4.710 4.740 0.032 0.000 0.274 238 N C -1.854 173.800 175.510 0.241 0.000 1.351 238 N CA -0.757 52.417 53.050 0.207 0.000 0.875 238 N CB 0.904 39.517 38.487 0.209 0.000 1.140 238 N HN 0.259 nan 8.380 nan 0.000 0.489 239 P HA -0.203 nan 4.420 nan 0.000 0.216 239 P C 1.248 178.607 177.300 0.098 0.000 1.153 239 P CA 1.092 64.254 63.100 0.104 0.000 0.858 239 P CB 0.056 31.784 31.700 0.047 0.000 0.789 240 R N -0.323 120.235 120.500 0.098 0.000 2.190 240 R HA -0.298 4.061 4.340 0.032 0.000 0.255 240 R C 1.894 178.286 176.300 0.153 0.000 1.143 240 R CA 2.226 58.390 56.100 0.106 0.000 0.965 240 R CB -0.295 30.049 30.300 0.074 0.000 0.889 240 R HN 0.213 nan 8.270 nan 0.000 0.448 241 Q N -2.153 117.708 119.800 0.101 0.000 2.387 241 Q HA 0.019 4.378 4.340 0.032 0.000 0.208 241 Q C 1.523 177.513 176.000 -0.016 0.000 0.935 241 Q CA 1.196 56.999 55.803 0.001 0.000 0.891 241 Q CB -0.126 28.474 28.738 -0.231 0.000 1.007 241 Q HN 0.373 nan 8.270 nan 0.000 0.548 242 W N 1.155 122.432 121.300 -0.039 0.000 2.595 242 W HA -0.059 4.620 4.660 0.030 0.000 0.257 242 W C 2.158 178.620 176.519 -0.095 0.000 1.267 242 W CA 1.126 58.411 57.345 -0.100 0.000 1.300 242 W CB -0.081 29.290 29.460 -0.149 0.000 1.120 242 W HN 0.173 nan 8.180 nan 0.000 0.618 243 S N -1.036 114.697 115.700 0.055 0.000 2.440 243 S HA -0.225 4.264 4.470 0.032 0.000 0.238 243 S C 1.280 175.742 174.600 -0.230 0.000 1.010 243 S CA 1.331 59.448 58.200 -0.137 0.000 0.972 243 S CB -0.773 62.262 63.200 -0.274 0.000 0.774 243 S HN 0.436 nan 8.310 nan 0.000 0.501 244 H N 0.195 119.290 119.070 0.042 0.000 2.539 244 H HA 0.369 4.944 4.556 0.031 0.000 0.269 244 H C 0.024 175.404 175.328 0.086 0.000 0.980 244 H CA -0.155 55.924 56.048 0.052 0.000 1.152 244 H CB 0.184 29.942 29.762 -0.007 0.000 1.407 244 H HN 0.380 nan 8.280 nan 0.000 0.564 245 I N 2.461 123.094 120.570 0.104 0.000 2.385 245 I HA 0.031 4.220 4.170 0.032 0.000 0.294 245 I C 1.137 177.215 176.117 -0.066 0.000 0.988 245 I CA -0.599 60.702 61.300 0.001 0.000 1.265 245 I CB 1.360 39.328 38.000 -0.054 0.000 1.388 245 I HN 0.053 nan 8.210 nan 0.000 0.480 246 S N 5.335 120.818 115.700 -0.362 0.000 2.584 246 S HA 0.127 4.616 4.470 0.032 0.000 0.270 246 S C 0.972 175.432 174.600 -0.232 0.000 1.346 246 S CA -0.396 57.461 58.200 -0.571 0.000 1.018 246 S CB 1.228 63.763 63.200 -1.109 0.000 0.899 246 S HN 0.533 nan 8.310 nan 0.000 0.542 247 E N 1.285 121.412 120.200 -0.121 0.000 2.110 247 E HA -0.106 4.263 4.350 0.032 0.000 0.193 247 E C 2.155 178.717 176.600 -0.063 0.000 0.988 247 E CA 1.276 57.644 56.400 -0.053 0.000 0.804 247 E CB -0.726 28.978 29.700 0.007 0.000 0.745 247 E HN 0.719 nan 8.360 nan 0.000 0.458 248 S N 0.397 116.075 115.700 -0.037 0.000 2.368 248 S HA -0.142 4.347 4.470 0.032 0.000 0.225 248 S C 2.040 176.532 174.600 -0.180 0.000 1.030 248 S CA 1.308 59.537 58.200 0.049 0.000 0.999 248 S CB -0.056 63.294 63.200 0.250 0.000 0.844 248 S HN 0.326 nan 8.310 nan 0.000 0.459 249 A N 1.147 123.630 122.820 -0.562 0.000 1.898 249 A HA -0.056 4.283 4.320 0.032 0.000 0.216 249 A C 2.113 179.353 177.584 -0.572 0.000 1.181 249 A CA 1.571 52.938 52.037 -1.117 0.000 0.620 249 A CB -0.515 17.772 19.000 -1.188 0.000 0.819 249 A HN 0.612 nan 8.150 nan 0.000 0.442 250 K N -0.559 119.672 120.400 -0.281 0.000 2.097 250 K HA -0.160 4.179 4.320 0.032 0.000 0.205 250 K C 1.773 178.273 176.600 -0.167 0.000 1.050 250 K CA 1.419 57.604 56.287 -0.171 0.000 0.938 250 K CB -0.220 32.213 32.500 -0.111 0.000 0.718 250 K HN 0.601 nan 8.250 nan 0.000 0.442 251 D N 1.196 121.517 120.400 -0.131 0.000 2.104 251 D HA -0.180 4.479 4.640 0.032 0.000 0.194 251 D C 1.813 178.029 176.300 -0.140 0.000 0.994 251 D CA 0.926 54.894 54.000 -0.055 0.000 0.830 251 D CB 0.028 40.872 40.800 0.074 0.000 0.959 251 D HN 0.045 nan 8.370 nan 0.000 0.452 252 L N -0.152 120.843 121.223 -0.380 0.000 2.012 252 L HA -0.167 4.192 4.340 0.032 0.000 0.210 252 L C 2.382 179.068 176.870 -0.306 0.000 1.073 252 L CA 0.980 55.481 54.840 -0.564 0.000 0.748 252 L CB -0.289 41.297 42.059 -0.789 0.000 0.891 252 L HN 0.093 nan 8.230 nan 0.000 0.431 253 V N 0.075 119.817 119.914 -0.286 0.000 2.282 253 V HA -0.351 3.787 4.120 0.032 0.000 0.249 253 V C 2.621 178.622 176.094 -0.155 0.000 1.057 253 V CA 2.057 64.233 62.300 -0.207 0.000 1.032 253 V CB -0.664 31.055 31.823 -0.174 0.000 0.645 253 V HN 0.478 nan 8.190 nan 0.000 0.447 254 R N -0.414 120.036 120.500 -0.083 0.000 2.091 254 R HA -0.149 4.210 4.340 0.032 0.000 0.238 254 R C 2.504 178.818 176.300 0.024 0.000 1.136 254 R CA 1.592 57.711 56.100 0.031 0.000 0.959 254 R CB -0.356 29.966 30.300 0.037 0.000 0.856 254 R HN 0.510 nan 8.270 nan 0.000 0.437 255 R N -0.024 120.469 120.500 -0.013 0.000 2.115 255 R HA -0.003 4.356 4.340 0.032 0.000 0.230 255 R C 2.224 178.538 176.300 0.023 0.000 1.111 255 R CA 1.244 57.356 56.100 0.020 0.000 0.976 255 R CB -0.109 30.205 30.300 0.023 0.000 0.870 255 R HN 0.229 nan 8.270 nan 0.000 0.445 256 M N 0.182 119.759 119.600 -0.038 0.000 2.349 256 M HA -0.032 4.467 4.480 0.032 0.000 0.266 256 M C 1.245 177.495 176.300 -0.083 0.000 1.076 256 M CA 1.181 56.457 55.300 -0.040 0.000 1.126 256 M CB 0.250 32.792 32.600 -0.097 0.000 1.392 256 M HN 0.083 nan 8.290 nan 0.000 0.440 257 L N 0.119 121.238 121.223 -0.172 0.000 2.848 257 L HA 0.236 4.595 4.340 0.032 0.000 0.240 257 L C 0.165 177.115 176.870 0.132 0.000 1.232 257 L CA -0.677 53.940 54.840 -0.371 0.000 1.031 257 L CB -0.121 41.591 42.059 -0.578 0.000 1.338 257 L HN 0.259 nan 8.230 nan 0.000 0.509 258 M N 0.490 120.224 119.600 0.223 0.000 2.238 258 M HA 0.001 4.500 4.480 0.032 0.000 0.350 258 M C 0.917 177.440 176.300 0.371 0.000 1.321 258 M CA 0.566 56.020 55.300 0.256 0.000 1.097 258 M CB 0.743 33.444 32.600 0.169 0.000 1.713 258 M HN 0.111 nan 8.290 nan 0.000 0.455 259 L N 2.066 123.459 121.223 0.283 0.000 1.994 259 L HA -0.088 4.271 4.340 0.032 0.000 0.208 259 L C 0.468 177.393 176.870 0.091 0.000 1.071 259 L CA 1.193 56.157 54.840 0.206 0.000 0.745 259 L CB -0.136 41.995 42.059 0.119 0.000 0.892 259 L HN 0.722 nan 8.230 nan 0.000 0.431 260 D N 0.069 120.517 120.400 0.079 0.000 2.358 260 D HA 0.025 4.684 4.640 0.032 0.000 0.258 260 D C -1.562 174.779 176.300 0.068 0.000 1.223 260 D CA -2.079 51.949 54.000 0.046 0.000 0.886 260 D CB 1.246 42.070 40.800 0.040 0.000 1.120 260 D HN 0.089 nan 8.370 nan 0.000 0.482 261 P HA -0.138 nan 4.420 nan 0.000 0.219 261 P C 0.896 178.241 177.300 0.074 0.000 1.146 261 P CA 0.817 63.958 63.100 0.068 0.000 0.808 261 P CB 0.178 31.900 31.700 0.037 0.000 0.779 262 A N 0.193 123.046 122.820 0.054 0.000 2.066 262 A HA -0.104 4.235 4.320 0.032 0.000 0.218 262 A C 2.016 179.636 177.584 0.060 0.000 1.157 262 A CA 1.201 53.268 52.037 0.051 0.000 0.670 262 A CB -0.574 18.446 19.000 0.034 0.000 0.804 262 A HN 0.057 nan 8.150 nan 0.000 0.453 263 E N -0.671 119.570 120.200 0.067 0.000 2.481 263 E HA 0.067 4.436 4.350 0.032 0.000 0.198 263 E C 0.644 177.298 176.600 0.091 0.000 1.027 263 E CA -0.167 56.275 56.400 0.071 0.000 0.900 263 E CB 0.011 29.748 29.700 0.063 0.000 0.993 263 E HN 0.551 nan 8.360 nan 0.000 0.482 264 R N 1.348 121.915 120.500 0.111 0.000 2.590 264 R HA 0.127 4.485 4.340 0.032 0.000 0.274 264 R C 0.422 176.795 176.300 0.121 0.000 1.061 264 R CA -0.137 56.043 56.100 0.133 0.000 1.081 264 R CB 0.418 30.823 30.300 0.175 0.000 0.984 264 R HN 0.030 nan 8.270 nan 0.000 0.448 265 I N 3.432 124.071 120.570 0.114 0.000 2.752 265 I HA -0.069 4.120 4.170 0.032 0.000 0.287 265 I C 0.609 176.809 176.117 0.138 0.000 1.188 265 I CA 0.472 61.841 61.300 0.115 0.000 1.427 265 I CB 0.824 38.881 38.000 0.095 0.000 1.365 265 I HN 0.816 nan 8.210 nan 0.000 0.585 266 T N 3.390 118.043 114.554 0.164 0.000 2.788 266 T HA 0.194 4.563 4.350 0.032 0.000 0.280 266 T C 1.206 176.012 174.700 0.177 0.000 0.984 266 T CA -0.775 61.455 62.100 0.218 0.000 0.972 266 T CB 1.473 70.524 68.868 0.305 0.000 1.039 266 T HN 0.403 nan 8.240 nan 0.000 0.530 267 V N 0.775 120.769 119.914 0.133 0.000 2.343 267 V HA -0.141 3.998 4.120 0.032 0.000 0.247 267 V C 2.289 178.306 176.094 -0.129 0.000 1.051 267 V CA 1.651 63.900 62.300 -0.086 0.000 1.036 267 V CB -1.276 30.360 31.823 -0.311 0.000 0.654 267 V HN 0.896 nan 8.190 nan 0.000 0.451 268 Y N 0.826 121.184 120.300 0.097 0.000 2.181 268 Y HA -0.197 4.372 4.550 0.031 0.000 0.288 268 Y C 2.539 178.489 175.900 0.083 0.000 1.146 268 Y CA 1.649 59.800 58.100 0.085 0.000 1.164 268 Y CB -0.574 37.936 38.460 0.085 0.000 0.982 268 Y HN 0.293 nan 8.280 nan 0.000 0.515 269 E N 0.085 120.434 120.200 0.248 0.000 2.072 269 E HA -0.163 4.206 4.350 0.032 0.000 0.191 269 E C 2.459 179.152 176.600 0.154 0.000 0.985 269 E CA 0.845 57.349 56.400 0.175 0.000 0.801 269 E CB -0.299 29.495 29.700 0.156 0.000 0.750 269 E HN 0.454 nan 8.360 nan 0.000 0.452 270 A N 1.383 124.281 122.820 0.131 0.000 1.865 270 A HA -0.192 4.147 4.320 0.032 0.000 0.217 270 A C 2.191 179.854 177.584 0.132 0.000 1.191 270 A CA 1.189 53.297 52.037 0.118 0.000 0.623 270 A CB -0.830 18.207 19.000 0.061 0.000 0.826 270 A HN 0.171 nan 8.150 nan 0.000 0.444 271 L N -0.763 120.513 121.223 0.087 0.000 2.263 271 L HA -0.202 4.157 4.340 0.032 0.000 0.216 271 L C 2.011 178.944 176.870 0.105 0.000 1.111 271 L CA 1.434 56.322 54.840 0.081 0.000 0.773 271 L CB -0.449 41.637 42.059 0.046 0.000 0.906 271 L HN 0.438 nan 8.230 nan 0.000 0.439 272 N N -1.971 116.802 118.700 0.121 0.000 2.353 272 N HA -0.073 4.686 4.740 0.032 0.000 0.185 272 N C 0.609 176.170 175.510 0.084 0.000 1.098 272 N CA 0.006 53.114 53.050 0.097 0.000 0.872 272 N CB 0.122 38.665 38.487 0.093 0.000 0.970 272 N HN 0.202 nan 8.380 nan 0.000 0.467 273 H N 0.591 119.685 119.070 0.040 0.000 2.848 273 H HA 0.053 4.627 4.556 0.030 0.000 0.341 273 H C -1.704 173.622 175.328 -0.002 0.000 1.060 273 H CA -1.129 54.931 56.048 0.021 0.000 1.444 273 H CB 1.414 31.212 29.762 0.060 0.000 1.446 273 H HN 0.058 nan 8.280 nan 0.000 0.583 274 P HA -0.155 nan 4.420 nan 0.000 0.218 274 P C 1.284 178.579 177.300 -0.010 0.000 1.146 274 P CA 1.170 64.033 63.100 -0.394 0.000 0.813 274 P CB -0.150 30.873 31.700 -1.127 0.000 0.778 275 W N -0.304 121.066 121.300 0.116 0.000 2.425 275 W HA -0.033 4.645 4.660 0.030 0.000 0.277 275 W C 1.701 178.298 176.519 0.131 0.000 1.231 275 W CA 1.218 58.676 57.345 0.187 0.000 1.248 275 W CB -0.378 29.203 29.460 0.202 0.000 1.117 275 W HN -0.160 nan 8.180 nan 0.000 0.568 276 L N -0.301 121.071 121.223 0.249 0.000 2.269 276 L HA 0.026 4.385 4.340 0.032 0.000 0.200 276 L C 2.333 179.219 176.870 0.027 0.000 1.069 276 L CA 0.995 55.873 54.840 0.063 0.000 0.804 276 L CB -0.861 41.288 42.059 0.151 0.000 0.987 276 L HN -0.249 nan 8.230 nan 0.000 0.468 277 K N 1.321 121.763 120.400 0.071 0.000 2.057 277 K HA -0.123 4.216 4.320 0.032 0.000 0.207 277 K C 0.347 176.975 176.600 0.046 0.000 1.049 277 K CA 1.355 57.672 56.287 0.050 0.000 0.931 277 K CB 0.208 32.736 32.500 0.045 0.000 0.714 277 K HN 0.234 nan 8.250 nan 0.000 0.440 278 E N 0.125 120.375 120.200 0.083 0.000 3.786 278 E HA 0.086 4.455 4.350 0.032 0.000 0.215 278 E C 0.112 176.796 176.600 0.140 0.000 1.188 278 E CA -0.334 56.152 56.400 0.143 0.000 1.248 278 E CB 0.886 30.764 29.700 0.297 0.000 1.260 278 E HN 0.299 nan 8.360 nan 0.000 0.426 279 R N 0.160 120.644 120.500 -0.027 0.000 2.152 279 R HA -0.154 4.205 4.340 0.032 0.000 0.232 279 R C 0.580 176.817 176.300 -0.105 0.000 1.117 279 R CA 1.673 57.678 56.100 -0.159 0.000 0.981 279 R CB -0.059 30.046 30.300 -0.325 0.000 0.870 279 R HN 0.087 nan 8.270 nan 0.000 0.451 280 D N 0.180 120.537 120.400 -0.072 0.000 2.149 280 D HA -0.133 4.526 4.640 0.032 0.000 0.198 280 D C 2.045 178.304 176.300 -0.069 0.000 0.990 280 D CA 1.343 55.301 54.000 -0.070 0.000 0.839 280 D CB 0.051 40.813 40.800 -0.062 0.000 0.948 280 D HN 0.285 nan 8.370 nan 0.000 0.460 281 R N -1.425 119.027 120.500 -0.079 0.000 2.128 281 R HA 0.020 4.379 4.340 0.032 0.000 0.211 281 R C 1.190 177.298 176.300 -0.321 0.000 1.067 281 R CA 0.649 56.596 56.100 -0.255 0.000 1.010 281 R CB 0.176 30.232 30.300 -0.406 0.000 0.922 281 R HN 0.271 nan 8.270 nan 0.000 0.457 282 Y N -0.694 119.635 120.300 0.049 0.000 2.535 282 Y HA 0.409 4.978 4.550 0.032 0.000 0.266 282 Y C 0.555 176.558 175.900 0.173 0.000 1.088 282 Y CA -0.113 58.062 58.100 0.125 0.000 1.285 282 Y CB 0.624 39.175 38.460 0.151 0.000 1.166 282 Y HN 0.004 nan 8.280 nan 0.000 0.525 283 A N 0.402 123.286 122.820 0.107 0.000 2.320 283 A HA 0.277 4.616 4.320 0.032 0.000 0.287 283 A C -0.661 177.046 177.584 0.206 0.000 1.181 283 A CA -0.420 51.629 52.037 0.020 0.000 0.831 283 A CB -0.389 18.328 19.000 -0.473 0.000 1.102 283 A HN 0.392 nan 8.150 nan 0.000 0.513 284 Y N 1.029 121.407 120.300 0.129 0.000 2.511 284 Y HA 0.017 4.587 4.550 0.032 0.000 0.347 284 Y C 1.212 177.106 175.900 -0.010 0.000 1.257 284 Y CA 0.029 58.161 58.100 0.054 0.000 1.469 284 Y CB 0.876 39.379 38.460 0.072 0.000 1.353 284 Y HN 0.708 nan 8.280 nan 0.000 0.617 285 K N 2.275 122.745 120.400 0.115 0.000 2.413 285 K HA 0.205 4.544 4.320 0.032 0.000 0.204 285 K C -0.219 176.394 176.600 0.023 0.000 1.041 285 K CA -0.147 56.157 56.287 0.028 0.000 1.082 285 K CB 0.330 32.827 32.500 -0.005 0.000 0.871 285 K HN 0.469 nan 8.250 nan 0.000 0.535 286 I N -1.016 119.577 120.570 0.038 0.000 2.575 286 I HA 0.201 4.390 4.170 0.032 0.000 0.285 286 I C 0.344 176.499 176.117 0.062 0.000 1.085 286 I CA -0.713 60.610 61.300 0.039 0.000 1.403 286 I CB 0.414 38.426 38.000 0.020 0.000 1.409 286 I HN -0.021 nan 8.210 nan 0.000 0.557 287 H N 5.716 124.775 119.070 -0.017 0.000 2.972 287 H HA 0.231 4.805 4.556 0.031 0.000 0.343 287 H C -0.722 174.589 175.328 -0.029 0.000 1.054 287 H CA 0.184 56.228 56.048 -0.007 0.000 1.412 287 H CB 0.625 30.390 29.762 0.005 0.000 1.385 287 H HN 0.621 nan 8.280 nan 0.000 0.600 288 L N 8.597 129.506 121.223 -0.523 0.000 2.599 288 L HA 0.216 4.574 4.340 0.032 0.000 0.241 288 L C -1.547 175.022 176.870 -0.502 0.000 1.207 288 L CA -1.489 53.108 54.840 -0.404 0.000 0.987 288 L CB 1.299 43.230 42.059 -0.214 0.000 1.318 288 L HN 0.653 nan 8.230 nan 0.000 0.458 289 P HA -0.117 nan 4.420 nan 0.000 0.223 289 P C 0.944 178.131 177.300 -0.189 0.000 1.151 289 P CA 1.004 63.920 63.100 -0.305 0.000 0.787 289 P CB 0.525 32.157 31.700 -0.113 0.000 0.788 290 E N -0.163 119.897 120.200 -0.234 0.000 2.072 290 E HA -0.079 4.290 4.350 0.032 0.000 0.191 290 E C 1.995 178.509 176.600 -0.142 0.000 0.985 290 E CA 1.364 57.665 56.400 -0.165 0.000 0.801 290 E CB -1.110 28.485 29.700 -0.175 0.000 0.750 290 E HN 0.262 nan 8.360 nan 0.000 0.452 291 T N 1.623 116.075 114.554 -0.171 0.000 2.674 291 T HA -0.112 4.257 4.350 0.032 0.000 0.265 291 T C 2.235 176.873 174.700 -0.104 0.000 1.039 291 T CA 1.384 63.397 62.100 -0.145 0.000 1.150 291 T CB -0.387 68.415 68.868 -0.111 0.000 0.864 291 T HN -0.041 nan 8.240 nan 0.000 0.427 292 V N 1.829 121.691 119.914 -0.087 0.000 2.324 292 V HA -0.182 3.956 4.120 0.032 0.000 0.250 292 V C 2.717 178.781 176.094 -0.050 0.000 1.060 292 V CA 1.688 63.942 62.300 -0.077 0.000 1.042 292 V CB -0.569 31.236 31.823 -0.030 0.000 0.650 292 V HN 0.408 nan 8.190 nan 0.000 0.450 293 E N -0.491 119.681 120.200 -0.046 0.000 2.106 293 E HA -0.181 4.188 4.350 0.032 0.000 0.192 293 E C 2.344 178.933 176.600 -0.019 0.000 0.984 293 E CA 0.922 57.307 56.400 -0.024 0.000 0.806 293 E CB -0.327 29.359 29.700 -0.024 0.000 0.750 293 E HN 0.543 nan 8.360 nan 0.000 0.458 294 Q N 0.334 120.110 119.800 -0.040 0.000 2.079 294 Q HA -0.014 4.345 4.340 0.032 0.000 0.200 294 Q C 2.534 178.539 176.000 0.008 0.000 0.974 294 Q CA 0.595 56.381 55.803 -0.028 0.000 0.840 294 Q CB -0.361 28.337 28.738 -0.068 0.000 0.898 294 Q HN 0.326 nan 8.270 nan 0.000 0.430 295 L N 0.202 121.409 121.223 -0.027 0.000 2.042 295 L HA -0.209 4.150 4.340 0.032 0.000 0.210 295 L C 2.713 179.633 176.870 0.083 0.000 1.076 295 L CA 1.276 56.127 54.840 0.018 0.000 0.749 295 L CB -0.386 41.625 42.059 -0.081 0.000 0.893 295 L HN 0.210 nan 8.230 nan 0.000 0.432 296 R N 0.481 121.004 120.500 0.038 0.000 2.091 296 R HA -0.218 4.141 4.340 0.032 0.000 0.238 296 R C 2.283 178.617 176.300 0.057 0.000 1.136 296 R CA 1.733 57.862 56.100 0.049 0.000 0.959 296 R CB -0.008 30.312 30.300 0.032 0.000 0.856 296 R HN 0.288 nan 8.270 nan 0.000 0.437 297 K N -0.595 119.839 120.400 0.055 0.000 2.062 297 K HA -0.136 4.203 4.320 0.032 0.000 0.205 297 K C 1.864 178.502 176.600 0.062 0.000 1.051 297 K CA 1.420 57.735 56.287 0.047 0.000 0.941 297 K CB -0.314 32.208 32.500 0.037 0.000 0.719 297 K HN 0.099 nan 8.250 nan 0.000 0.440 298 F N 2.849 122.761 119.950 -0.063 0.000 2.065 298 F HA -0.292 4.254 4.527 0.032 0.000 0.298 298 F C 1.674 177.425 175.800 -0.083 0.000 1.112 298 F CA 1.667 59.616 58.000 -0.085 0.000 1.212 298 F CB -0.309 38.627 39.000 -0.107 0.000 0.975 298 F HN 0.035 nan 8.300 nan 0.000 0.476 299 N N 0.741 119.368 118.700 -0.123 0.000 2.120 299 N HA -0.133 4.626 4.740 0.032 0.000 0.188 299 N C 2.011 177.515 175.510 -0.010 0.000 1.024 299 N CA 1.548 54.490 53.050 -0.180 0.000 0.852 299 N CB -0.943 37.569 38.487 0.041 0.000 1.003 299 N HN 0.448 nan 8.380 nan 0.000 0.424 300 A N 0.939 123.765 122.820 0.011 0.000 1.933 300 A HA -0.100 4.239 4.320 0.032 0.000 0.218 300 A C 2.296 179.864 177.584 -0.027 0.000 1.175 300 A CA 1.236 53.285 52.037 0.018 0.000 0.628 300 A CB -0.427 18.584 19.000 0.018 0.000 0.814 300 A HN 0.200 nan 8.150 nan 0.000 0.444 301 R N -0.491 119.960 120.500 -0.081 0.000 2.081 301 R HA -0.083 4.276 4.340 0.032 0.000 0.235 301 R C 2.481 178.702 176.300 -0.131 0.000 1.131 301 R CA 1.468 57.508 56.100 -0.100 0.000 0.960 301 R CB -0.204 30.026 30.300 -0.116 0.000 0.856 301 R HN 0.524 nan 8.270 nan 0.000 0.436 302 R N -0.017 120.341 120.500 -0.236 0.000 2.083 302 R HA -0.170 4.188 4.340 0.032 0.000 0.237 302 R C 2.223 178.502 176.300 -0.035 0.000 1.137 302 R CA 1.631 57.606 56.100 -0.208 0.000 0.951 302 R CB -0.243 29.842 30.300 -0.357 0.000 0.851 302 R HN 0.017 nan 8.270 nan 0.000 0.434 303 K N 0.958 121.378 120.400 0.033 0.000 2.217 303 K HA -0.006 4.333 4.320 0.032 0.000 0.202 303 K C 1.909 178.512 176.600 0.004 0.000 1.051 303 K CA 0.663 56.978 56.287 0.047 0.000 0.952 303 K CB -0.000 32.532 32.500 0.054 0.000 0.736 303 K HN 0.068 nan 8.250 nan 0.000 0.453 304 L N -0.071 121.147 121.223 -0.008 0.000 2.217 304 L HA -0.094 4.265 4.340 0.032 0.000 0.211 304 L C 2.221 179.086 176.870 -0.009 0.000 1.107 304 L CA 1.123 55.957 54.840 -0.010 0.000 0.783 304 L CB -0.076 41.975 42.059 -0.013 0.000 0.919 304 L HN 0.111 nan 8.230 nan 0.000 0.442 305 K N -0.577 119.815 120.400 -0.013 0.000 2.121 305 K HA 0.082 4.421 4.320 0.032 0.000 0.203 305 K C 1.213 177.814 176.600 0.001 0.000 1.041 305 K CA 0.550 56.833 56.287 -0.006 0.000 0.969 305 K CB -0.079 32.415 32.500 -0.010 0.000 0.799 305 K HN 0.239 nan 8.250 nan 0.000 0.456 306 G N 0.000 108.802 108.800 0.003 0.000 5.446 306 G HA2 0.000 3.979 3.960 0.032 0.000 0.244 306 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 306 G CA 0.000 45.106 45.100 0.011 0.000 0.502 306 G HN 0.000 nan 8.290 nan 0.000 0.925