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 1d4e_1_A DATA FIRST_RESID 4 DATA SEQUENCE VLADFHGEMG GCDSCHVSDK GGVTNDNLTH ENGQCVSCHG DLKELAAAAP DATA SEQUENCE XXXVSPHKSH LIGEIACTSC HKGHEKSVAY CDACHSFGFD MPFGGKWERK DATA SEQUENCE FVPVDADKAA QDKAIAAGVK ETTDVVIIGS GGAGLAAAVS ARDAGAKVIL DATA SEQUENCE LEKEPIPGGN TKLAAGGMNA AETKPQAKLG IEDKKQIMID DTMKGGRNIN DATA SEQUENCE DPELVKVLAN NSSDSIDWLT SMGADMTDVG RMGGASVNRS HRPTGGAGVG DATA SEQUENCE AHVAQVLWDN AVKRGTDIRL NSRVVRILED XXGKVTGVLV KGEYTGYYVI DATA SEQUENCE KADAVVIAAG GFAKNNERVS KYDPKLKGFK ATNHPGATGD GLDVALQAGA DATA SEQUENCE ATRDLQYIQA HPTYSPAGGV MITEAVRGNG AIVVNREGNR FMNEITTRDK DATA SEQUENCE ASAAILQQKG ESAYLVFDDS IRKSLKAIEG YVHLNIVKEG KTIEELAKQI DATA SEQUENCE DVPAAELAKT VTAYNGFVXS GKDAQFERPD LPRELVVAPF YALEIAPAVH DATA SEQUENCE HTMGGLVIDT KAEVKSEKTA KPITGLYAAG EVTGGVHGAN RLGGNAISDI DATA SEQUENCE VTYGRIAGAS AAKFAK 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.571 176.094 -0.872 0.000 1.182 4 V CA 0.000 62.105 62.300 -0.325 0.000 1.235 4 V CB 0.000 31.766 31.823 -0.094 0.000 1.184 5 L N 2.342 122.735 121.223 -1.384 0.000 2.149 5 L HA -0.316 4.024 4.340 -0.001 0.000 0.223 5 L C 2.555 179.168 176.870 -0.428 0.000 1.089 5 L CA 3.025 57.276 54.840 -0.982 0.000 0.800 5 L CB -0.267 41.536 42.059 -0.426 0.000 0.897 5 L HN 1.106 nan 8.230 nan 0.000 0.443 6 A N -1.561 121.050 122.820 -0.348 0.000 2.169 6 A HA -0.112 4.207 4.320 -0.001 0.000 0.212 6 A C 1.636 179.203 177.584 -0.029 0.000 1.153 6 A CA 1.160 53.066 52.037 -0.218 0.000 0.756 6 A CB -0.216 18.547 19.000 -0.395 0.000 0.813 6 A HN 0.427 nan 8.150 nan 0.000 0.471 7 D N -0.758 119.626 120.400 -0.028 0.000 2.144 7 D HA -0.063 4.576 4.640 -0.001 0.000 0.207 7 D C 1.499 177.857 176.300 0.097 0.000 0.970 7 D CA 0.766 54.793 54.000 0.046 0.000 0.853 7 D CB -0.600 40.230 40.800 0.051 0.000 1.007 7 D HN 0.369 nan 8.370 nan 0.000 0.469 8 F N 1.355 121.276 119.950 -0.049 0.000 2.184 8 F HA -0.236 4.291 4.527 -0.001 0.000 0.301 8 F C 1.728 177.552 175.800 0.040 0.000 1.076 8 F CA 1.602 59.641 58.000 0.064 0.000 1.295 8 F CB -0.169 38.955 39.000 0.206 0.000 1.026 8 F HN 0.070 nan 8.300 nan 0.000 0.494 9 H N -1.636 117.403 119.070 -0.053 0.000 2.551 9 H HA 0.272 4.828 4.556 -0.001 0.000 0.271 9 H C 2.097 177.375 175.328 -0.083 0.000 0.984 9 H CA 0.548 56.537 56.048 -0.097 0.000 1.164 9 H CB -0.191 29.540 29.762 -0.052 0.000 1.437 9 H HN 0.273 nan 8.280 nan 0.000 0.550 10 G N 0.192 109.010 108.800 0.030 0.000 2.545 10 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.212 10 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.212 10 G C 1.527 176.412 174.900 -0.025 0.000 1.144 10 G CA 0.441 45.555 45.100 0.023 0.000 0.813 10 G HN 0.548 nan 8.290 nan 0.000 0.531 11 E N 0.397 120.559 120.200 -0.063 0.000 2.070 11 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 11 E C 1.927 178.450 176.600 -0.127 0.000 1.004 11 E CA 0.981 57.320 56.400 -0.102 0.000 0.805 11 E CB -0.331 29.284 29.700 -0.142 0.000 0.744 11 E HN 0.438 nan 8.360 nan 0.000 0.451 12 M N 0.397 119.889 119.600 -0.180 0.000 2.843 12 M HA 0.072 4.551 4.480 -0.001 0.000 0.226 12 M C 2.175 178.426 176.300 -0.082 0.000 1.314 12 M CA 1.476 56.682 55.300 -0.156 0.000 1.352 12 M CB -0.483 31.993 32.600 -0.207 0.000 0.896 12 M HN 0.242 nan 8.290 nan 0.000 0.704 13 G N -0.784 107.979 108.800 -0.063 0.000 2.848 13 G HA2 0.412 4.372 3.960 -0.001 0.000 0.208 13 G HA3 0.412 4.372 3.960 -0.001 0.000 0.208 13 G C 0.508 175.405 174.900 -0.004 0.000 1.152 13 G CA 0.467 45.548 45.100 -0.030 0.000 0.789 13 G HN 0.974 nan 8.290 nan 0.000 0.531 14 G N -1.669 107.136 108.800 0.009 0.000 2.337 14 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.197 14 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.197 14 G C 0.625 175.560 174.900 0.058 0.000 1.238 14 G CA -0.077 45.042 45.100 0.031 0.000 1.119 14 G HN 0.326 nan 8.290 nan 0.000 0.514 15 C N -0.349 119.000 119.300 0.081 0.000 2.527 15 C HA 0.254 4.713 4.460 -0.001 0.000 0.280 15 C C 2.339 177.408 174.990 0.132 0.000 1.353 15 C CA 1.176 60.278 59.018 0.141 0.000 1.749 15 C CB -0.753 27.087 27.740 0.167 0.000 2.088 15 C HN 0.721 nan 8.230 nan 0.000 0.508 16 D N 1.866 122.326 120.400 0.099 0.000 2.172 16 D HA -0.139 4.500 4.640 -0.001 0.000 0.196 16 D C 2.118 178.459 176.300 0.069 0.000 0.999 16 D CA 1.925 55.978 54.000 0.089 0.000 0.856 16 D CB -0.129 40.705 40.800 0.056 0.000 0.934 16 D HN 0.507 nan 8.370 nan 0.000 0.453 17 S N -0.438 115.283 115.700 0.034 0.000 2.378 17 S HA -0.240 4.230 4.470 -0.001 0.000 0.229 17 S C 2.364 176.949 174.600 -0.025 0.000 1.052 17 S CA 1.575 59.781 58.200 0.010 0.000 1.084 17 S CB -0.715 62.502 63.200 0.028 0.000 0.950 17 S HN 0.399 nan 8.310 nan 0.000 0.440 18 C N 0.101 119.352 119.300 -0.083 0.000 2.480 18 C HA 0.315 4.775 4.460 -0.001 0.000 0.304 18 C C 1.397 176.342 174.990 -0.075 0.000 1.399 18 C CA -0.519 58.390 59.018 -0.182 0.000 1.900 18 C CB -0.883 26.608 27.740 -0.416 0.000 2.194 18 C HN 0.563 nan 8.230 nan 0.000 0.550 19 H N 0.017 119.174 119.070 0.145 0.000 2.660 19 H HA 0.100 4.655 4.556 -0.001 0.000 0.374 19 H C 0.975 176.396 175.328 0.154 0.000 1.291 19 H CA 0.344 56.483 56.048 0.151 0.000 1.437 19 H CB 0.611 30.414 29.762 0.068 0.000 1.509 19 H HN 0.039 nan 8.280 nan 0.000 0.614 20 V N 0.460 120.403 119.914 0.047 0.000 3.052 20 V HA -0.023 4.097 4.120 -0.001 0.000 0.254 20 V C 0.841 176.899 176.094 -0.059 0.000 1.100 20 V CA 1.331 63.453 62.300 -0.296 0.000 1.112 20 V CB 0.055 31.494 31.823 -0.640 0.000 0.738 20 V HN 0.744 nan 8.190 nan 0.000 0.469 21 S N -0.870 114.840 115.700 0.017 0.000 2.634 21 S HA 0.318 4.788 4.470 -0.001 0.000 0.296 21 S C 0.456 175.089 174.600 0.055 0.000 1.104 21 S CA 0.003 58.213 58.200 0.017 0.000 0.920 21 S CB 1.830 65.019 63.200 -0.017 0.000 1.111 21 S HN 0.393 nan 8.310 nan 0.000 0.493 22 D N 1.352 121.774 120.400 0.037 0.000 2.317 22 D HA 0.079 4.718 4.640 -0.001 0.000 0.211 22 D C 1.778 178.099 176.300 0.034 0.000 0.966 22 D CA 1.259 55.286 54.000 0.044 0.000 0.876 22 D CB -0.654 40.164 40.800 0.031 0.000 0.927 22 D HN 0.634 nan 8.370 nan 0.000 0.519 23 K N 0.958 121.364 120.400 0.010 0.000 2.228 23 K HA 0.392 4.711 4.320 -0.001 0.000 0.202 23 K C 1.410 177.993 176.600 -0.028 0.000 1.051 23 K CA 1.114 57.395 56.287 -0.010 0.000 0.960 23 K CB -0.693 nan 32.500 nan 0.000 0.743 23 K HN 0.607 nan 8.250 nan 0.000 0.458 24 G N -2.466 106.312 108.800 -0.036 0.000 2.384 24 G HA2 0.436 4.395 3.960 -0.001 0.000 0.204 24 G HA3 0.436 4.395 3.960 -0.001 0.000 0.204 24 G C 0.710 175.382 174.900 -0.380 0.000 1.237 24 G CA 0.154 45.160 45.100 -0.157 0.000 1.060 24 G HN 1.957 nan 8.290 nan 0.000 0.514 25 G N -2.496 105.901 108.800 -0.671 0.000 2.755 25 G HA2 0.420 4.379 3.960 -0.001 0.000 0.686 25 G HA3 0.420 4.379 3.960 -0.001 0.000 0.686 25 G C 0.411 175.071 174.900 -0.399 0.000 1.427 25 G CA 0.684 45.504 45.100 -0.468 0.000 0.873 25 G HN 2.372 nan 8.290 nan 0.000 0.580 26 V N 0.666 120.505 119.914 -0.125 0.000 2.472 26 V HA 0.798 4.918 4.120 -0.001 0.000 0.290 26 V C 1.259 177.379 176.094 0.043 0.000 1.037 26 V CA 0.999 63.326 62.300 0.045 0.000 0.908 26 V CB 1.414 33.309 31.823 0.119 0.000 0.985 26 V HN 1.273 nan 8.190 nan 0.000 0.454 27 T N 5.377 119.963 114.554 0.054 0.000 2.668 27 T HA 0.037 4.387 4.350 -0.001 0.000 0.258 27 T C 0.659 175.380 174.700 0.034 0.000 1.051 27 T CA 1.939 64.050 62.100 0.018 0.000 1.155 27 T CB -0.337 68.534 68.868 0.005 0.000 0.864 27 T HN 1.015 nan 8.240 nan 0.000 0.413 28 N N -0.116 118.627 118.700 0.072 0.000 2.509 28 N HA 0.284 5.023 4.740 -0.001 0.000 0.280 28 N C -0.548 175.054 175.510 0.153 0.000 1.306 28 N CA -0.754 52.343 53.050 0.078 0.000 0.782 28 N CB 1.595 40.111 38.487 0.049 0.000 1.493 28 N HN -0.202 nan 8.380 nan 0.000 0.498 29 D N -0.389 120.109 120.400 0.164 0.000 2.347 29 D HA -0.059 4.580 4.640 -0.001 0.000 0.215 29 D C 0.343 176.789 176.300 0.244 0.000 0.976 29 D CA 0.590 54.735 54.000 0.242 0.000 0.884 29 D CB -0.151 40.730 40.800 0.135 0.000 0.915 29 D HN 0.473 nan 8.370 nan 0.000 0.526 30 N N 0.669 119.476 118.700 0.178 0.000 2.494 30 N HA -0.051 4.689 4.740 -0.001 0.000 0.182 30 N C 0.760 176.361 175.510 0.152 0.000 1.076 30 N CA 0.063 53.211 53.050 0.163 0.000 0.908 30 N CB 0.058 38.628 38.487 0.137 0.000 0.967 30 N HN 0.003 nan 8.380 nan 0.000 0.449 31 L N 0.545 121.862 121.223 0.156 0.000 3.717 31 L HA -0.248 4.091 4.340 -0.001 0.000 0.414 31 L C 1.181 178.112 176.870 0.101 0.000 1.228 31 L CA 0.533 55.446 54.840 0.122 0.000 0.918 31 L CB -2.449 39.666 42.059 0.093 0.000 1.865 31 L HN 0.139 nan 8.230 nan 0.000 0.922 32 T N -2.677 111.944 114.554 0.112 0.000 2.652 32 T HA -0.228 4.121 4.350 -0.001 0.000 0.267 32 T C 1.547 176.301 174.700 0.090 0.000 1.039 32 T CA 1.564 63.721 62.100 0.094 0.000 1.153 32 T CB -0.241 68.684 68.868 0.095 0.000 0.863 32 T HN 0.689 nan 8.240 nan 0.000 0.428 33 H N 1.438 120.528 119.070 0.033 0.000 2.257 33 H HA -0.179 4.376 4.556 -0.001 0.000 0.292 33 H C 2.311 177.641 175.328 0.003 0.000 1.075 33 H CA 2.371 58.433 56.048 0.023 0.000 1.212 33 H CB -0.042 29.743 29.762 0.039 0.000 1.354 33 H HN 0.331 nan 8.280 nan 0.000 0.497 34 E N 0.361 120.584 120.200 0.038 0.000 2.097 34 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 34 E C 2.044 178.585 176.600 -0.098 0.000 1.000 34 E CA 1.640 58.000 56.400 -0.067 0.000 0.804 34 E CB -0.237 29.435 29.700 -0.047 0.000 0.740 34 E HN 0.557 nan 8.360 nan 0.000 0.454 35 N N -0.443 118.229 118.700 -0.048 0.000 2.270 35 N HA -0.025 4.714 4.740 -0.001 0.000 0.181 35 N C 1.722 177.200 175.510 -0.055 0.000 1.016 35 N CA 1.065 54.093 53.050 -0.037 0.000 0.870 35 N CB -0.286 38.200 38.487 -0.001 0.000 0.979 35 N HN 0.254 nan 8.380 nan 0.000 0.431 36 G N 0.627 109.378 108.800 -0.081 0.000 2.446 36 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 36 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 36 G C 1.478 176.296 174.900 -0.137 0.000 1.168 36 G CA 0.587 45.625 45.100 -0.104 0.000 0.771 36 G HN 0.171 nan 8.290 nan 0.000 0.551 37 Q N 0.113 119.791 119.800 -0.202 0.000 2.050 37 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 37 Q C 2.894 178.843 176.000 -0.084 0.000 0.980 37 Q CA 1.183 56.883 55.803 -0.172 0.000 0.840 37 Q CB -1.088 27.522 28.738 -0.212 0.000 0.898 37 Q HN 0.507 nan 8.270 nan 0.000 0.424 38 C N -0.078 119.187 119.300 -0.059 0.000 2.349 38 C HA -0.171 4.289 4.460 -0.001 0.000 0.274 38 C C 2.861 177.881 174.990 0.049 0.000 1.178 38 C CA 1.170 60.202 59.018 0.023 0.000 1.769 38 C CB -1.239 26.495 27.740 -0.010 0.000 2.047 38 C HN 0.298 nan 8.230 nan 0.000 0.448 39 V N 0.221 120.133 119.914 -0.003 0.000 2.626 39 V HA -0.160 3.960 4.120 -0.001 0.000 0.252 39 V C 2.531 178.609 176.094 -0.026 0.000 1.067 39 V CA 2.164 64.460 62.300 -0.007 0.000 1.081 39 V CB -0.829 30.981 31.823 -0.022 0.000 0.686 39 V HN 0.680 nan 8.190 nan 0.000 0.468 40 S N -1.118 114.553 115.700 -0.048 0.000 2.382 40 S HA -0.209 4.260 4.470 -0.001 0.000 0.228 40 S C 1.824 176.373 174.600 -0.084 0.000 1.027 40 S CA 2.122 60.284 58.200 -0.063 0.000 0.991 40 S CB -0.307 62.847 63.200 -0.076 0.000 0.823 40 S HN 0.702 nan 8.310 nan 0.000 0.469 41 C N -0.143 119.083 119.300 -0.123 0.000 2.791 41 C HA 0.383 4.842 4.460 -0.001 0.000 0.288 41 C C 1.895 176.706 174.990 -0.300 0.000 1.271 41 C CA -0.307 58.572 59.018 -0.232 0.000 1.726 41 C CB -0.863 26.664 27.740 -0.355 0.000 2.145 41 C HN 0.634 nan 8.230 nan 0.000 0.572 42 H N 0.025 119.067 119.070 -0.047 0.000 2.827 42 H HA 0.314 4.869 4.556 -0.001 0.000 0.269 42 H C 1.316 176.598 175.328 -0.077 0.000 1.031 42 H CA 1.170 57.181 56.048 -0.061 0.000 1.202 42 H CB 0.610 30.322 29.762 -0.083 0.000 1.511 42 H HN 0.502 nan 8.280 nan 0.000 0.517 43 G N 2.147 110.962 108.800 0.025 0.000 2.707 43 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.686 43 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.686 43 G C -0.720 174.162 174.900 -0.029 0.000 1.315 43 G CA -0.222 44.872 45.100 -0.011 0.000 0.832 43 G HN 0.404 nan 8.290 nan 0.000 0.573 44 D N -0.920 119.455 120.400 -0.040 0.000 2.529 44 D HA 0.558 5.197 4.640 -0.001 0.000 0.273 44 D C 1.935 178.189 176.300 -0.076 0.000 1.197 44 D CA -0.636 53.336 54.000 -0.047 0.000 1.070 44 D CB 0.383 41.167 40.800 -0.027 0.000 1.134 44 D HN 0.412 nan 8.370 nan 0.000 0.590 45 L N -0.711 120.475 121.223 -0.061 0.000 2.046 45 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 45 L C 2.781 179.629 176.870 -0.037 0.000 1.077 45 L CA 2.295 57.100 54.840 -0.058 0.000 0.747 45 L CB -0.845 41.202 42.059 -0.020 0.000 0.896 45 L HN 0.686 nan 8.230 nan 0.000 0.432 46 K N 0.130 120.516 120.400 -0.024 0.000 2.057 46 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 46 K C 1.763 178.351 176.600 -0.021 0.000 1.049 46 K CA 1.709 57.987 56.287 -0.014 0.000 0.931 46 K CB -0.851 31.644 32.500 -0.009 0.000 0.714 46 K HN 0.490 nan 8.250 nan 0.000 0.440 47 E N 0.300 120.482 120.200 -0.031 0.000 2.023 47 E HA -0.142 4.208 4.350 -0.001 0.000 0.196 47 E C 2.240 178.813 176.600 -0.045 0.000 1.003 47 E CA 1.417 57.797 56.400 -0.033 0.000 0.809 47 E CB -0.359 29.320 29.700 -0.035 0.000 0.755 47 E HN 0.476 nan 8.360 nan 0.000 0.449 48 L N 0.741 121.910 121.223 -0.091 0.000 2.042 48 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 48 L C 2.615 179.476 176.870 -0.014 0.000 1.076 48 L CA 1.212 55.975 54.840 -0.128 0.000 0.749 48 L CB -0.525 41.277 42.059 -0.428 0.000 0.893 48 L HN 0.150 nan 8.230 nan 0.000 0.432 49 A N -0.092 122.732 122.820 0.008 0.000 1.877 49 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 49 A C 2.561 180.153 177.584 0.013 0.000 1.186 49 A CA 1.686 53.743 52.037 0.033 0.000 0.620 49 A CB -0.806 18.206 19.000 0.020 0.000 0.822 49 A HN 0.393 nan 8.150 nan 0.000 0.443 50 A N -0.053 122.767 122.820 0.001 0.000 1.908 50 A HA 0.084 4.404 4.320 -0.001 0.000 0.218 50 A C 2.460 180.044 177.584 0.000 0.000 1.181 50 A CA 2.223 54.259 52.037 -0.002 0.000 0.627 50 A CB -1.002 17.995 19.000 -0.005 0.000 0.818 50 A HN 1.149 nan 8.150 nan 0.000 0.445 51 A N -0.420 122.401 122.820 0.003 0.000 2.070 51 A HA 0.398 4.718 4.320 -0.001 0.000 0.220 51 A C 1.516 179.107 177.584 0.011 0.000 1.159 51 A CA 1.106 53.147 52.037 0.007 0.000 0.656 51 A CB -0.943 18.061 19.000 0.007 0.000 0.800 51 A HN 1.117 nan 8.150 nan 0.000 0.453 52 A N 0.727 123.556 122.820 0.016 0.000 2.407 52 A HA 0.517 4.837 4.320 -0.001 0.000 0.248 52 A C -1.308 176.271 177.584 -0.009 0.000 1.082 52 A CA -1.065 50.976 52.037 0.007 0.000 0.785 52 A CB -0.489 18.514 19.000 0.004 0.000 1.020 52 A HN 0.350 nan 8.150 nan 0.000 0.489 58 S N 5.562 121.181 115.700 -0.136 0.000 2.482 58 S HA 0.730 5.199 4.470 -0.001 0.000 0.303 58 S C -1.642 172.780 174.600 -0.296 0.000 1.091 58 S CA -1.618 56.484 58.200 -0.163 0.000 1.057 58 S CB 2.378 65.511 63.200 -0.111 0.000 1.031 58 S HN 0.528 nan 8.310 nan 0.000 0.485 59 P HA -0.008 nan 4.420 nan 0.000 0.234 59 P C 0.118 177.137 177.300 -0.468 0.000 1.167 59 P CA 1.074 63.715 63.100 -0.765 0.000 0.763 59 P CB -0.244 30.689 31.700 -1.279 0.000 0.835 60 H N -1.012 117.949 119.070 -0.182 0.000 2.652 60 H HA 0.199 4.755 4.556 -0.001 0.000 0.274 60 H C 0.806 176.079 175.328 -0.091 0.000 1.021 60 H CA -0.279 55.701 56.048 -0.112 0.000 1.187 60 H CB 0.484 30.197 29.762 -0.082 0.000 1.505 60 H HN 0.068 nan 8.280 nan 0.000 0.530 61 K N 1.179 121.566 120.400 -0.023 0.000 2.652 61 K HA 0.424 4.744 4.320 -0.001 0.000 0.249 61 K C -1.319 175.246 176.600 -0.059 0.000 0.986 61 K CA -0.506 55.766 56.287 -0.026 0.000 0.867 61 K CB 2.032 34.526 32.500 -0.011 0.000 1.201 61 K HN 0.151 nan 8.250 nan 0.000 0.450 62 S N 1.389 117.049 115.700 -0.067 0.000 2.776 62 S HA 0.275 4.745 4.470 -0.001 0.000 0.292 62 S C 0.650 175.204 174.600 -0.077 0.000 1.187 62 S CA -0.408 57.726 58.200 -0.111 0.000 0.834 62 S CB 0.540 63.613 63.200 -0.211 0.000 1.199 62 S HN 0.852 nan 8.310 nan 0.000 0.514 63 H N 0.228 119.329 119.070 0.052 0.000 2.547 63 H HA 0.440 4.995 4.556 -0.001 0.000 0.272 63 H C 0.634 175.972 175.328 0.016 0.000 0.989 63 H CA -0.010 56.063 56.048 0.042 0.000 1.214 63 H CB -0.732 29.069 29.762 0.066 0.000 1.389 63 H HN 0.376 nan 8.280 nan 0.000 0.577 64 L N 1.368 122.544 121.223 -0.079 0.000 2.554 64 L HA -0.029 4.311 4.340 -0.001 0.000 0.293 64 L C 0.385 177.216 176.870 -0.065 0.000 1.252 64 L CA -0.080 54.742 54.840 -0.029 0.000 0.862 64 L CB 0.029 42.017 42.059 -0.118 0.000 1.113 64 L HN 0.367 nan 8.230 nan 0.000 0.510 65 I N -0.455 120.043 120.570 -0.119 0.000 2.822 65 I HA 0.970 5.139 4.170 -0.001 0.000 0.312 65 I C 0.469 176.321 176.117 -0.442 0.000 1.011 65 I CA -0.052 61.129 61.300 -0.198 0.000 1.105 65 I CB 1.495 39.406 38.000 -0.147 0.000 1.291 65 I HN 0.745 nan 8.210 nan 0.000 0.474 66 G N 2.325 110.766 108.800 -0.599 0.000 2.725 66 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.220 66 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.220 66 G C -0.717 173.772 174.900 -0.685 0.000 1.357 66 G CA -0.521 43.813 45.100 -1.277 0.000 0.866 66 G HN 0.924 nan 8.290 nan 0.000 0.548 67 E N -0.399 119.461 120.200 -0.568 0.000 2.324 67 E HA 0.450 4.800 4.350 -0.001 0.000 0.271 67 E C 0.502 176.982 176.600 -0.200 0.000 1.028 67 E CA -0.150 56.162 56.400 -0.147 0.000 0.890 67 E CB 1.073 30.833 29.700 0.101 0.000 1.004 67 E HN 0.999 nan 8.360 nan 0.000 0.431 68 I N 1.465 121.957 120.570 -0.130 0.000 2.428 68 I HA 0.464 4.633 4.170 -0.001 0.000 0.279 68 I C -0.159 175.929 176.117 -0.048 0.000 1.040 68 I CA -0.613 60.615 61.300 -0.120 0.000 1.171 68 I CB 0.759 38.674 38.000 -0.142 0.000 1.312 68 I HN 0.442 nan 8.210 nan 0.000 0.470 69 A N 5.220 128.023 122.820 -0.029 0.000 2.555 69 A HA 0.073 4.392 4.320 -0.001 0.000 0.233 69 A C 1.396 178.998 177.584 0.030 0.000 1.060 69 A CA 0.084 52.128 52.037 0.012 0.000 0.759 69 A CB -0.035 18.984 19.000 0.032 0.000 0.995 69 A HN 1.021 nan 8.150 nan 0.000 0.506 70 C N 0.688 120.015 119.300 0.045 0.000 2.413 70 C HA -0.129 4.331 4.460 -0.001 0.000 0.277 70 C C 2.714 177.777 174.990 0.121 0.000 1.265 70 C CA 1.561 60.640 59.018 0.101 0.000 1.752 70 C CB -1.684 26.088 27.740 0.053 0.000 1.998 70 C HN 0.957 nan 8.230 nan 0.000 0.489 71 T N 0.380 114.971 114.554 0.062 0.000 3.113 71 T HA -0.080 4.269 4.350 -0.001 0.000 0.263 71 T C 1.564 176.303 174.700 0.065 0.000 1.143 71 T CA 1.220 63.347 62.100 0.046 0.000 1.090 71 T CB -0.526 68.337 68.868 -0.008 0.000 0.922 71 T HN 0.696 nan 8.240 nan 0.000 0.521 72 S N -0.374 115.368 115.700 0.071 0.000 2.547 72 S HA -0.003 4.467 4.470 -0.001 0.000 0.235 72 S C 1.641 176.327 174.600 0.143 0.000 0.980 72 S CA 0.315 58.575 58.200 0.099 0.000 0.941 72 S CB -0.872 62.342 63.200 0.022 0.000 0.763 72 S HN 0.702 nan 8.310 nan 0.000 0.532 73 C N -0.589 118.750 119.300 0.065 0.000 2.813 73 C HA 0.347 4.807 4.460 -0.001 0.000 0.488 73 C C 0.545 175.473 174.990 -0.103 0.000 1.357 73 C CA -0.578 58.425 59.018 -0.025 0.000 2.587 73 C CB -0.650 26.997 27.740 -0.155 0.000 3.060 73 C HN 0.544 nan 8.230 nan 0.000 0.534 74 H N 3.337 122.434 119.070 0.045 0.000 3.224 74 H HA 0.189 4.744 4.556 -0.001 0.000 0.265 74 H C -0.231 175.078 175.328 -0.031 0.000 1.461 74 H CA 0.617 56.673 56.048 0.014 0.000 1.509 74 H CB 0.013 29.767 29.762 -0.014 0.000 1.686 74 H HN 0.388 nan 8.280 nan 0.000 0.514 75 K N 1.638 122.069 120.400 0.053 0.000 2.249 75 K HA 0.107 4.427 4.320 -0.001 0.000 0.280 75 K C 1.390 177.922 176.600 -0.113 0.000 1.033 75 K CA -0.225 56.051 56.287 -0.018 0.000 0.946 75 K CB 1.590 34.097 32.500 0.012 0.000 1.005 75 K HN 0.553 nan 8.250 nan 0.000 0.469 76 G N 2.322 110.992 108.800 -0.217 0.000 2.666 76 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.215 76 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.215 76 G C 0.725 175.339 174.900 -0.478 0.000 1.294 76 G CA 0.444 45.270 45.100 -0.456 0.000 0.811 76 G HN 0.669 nan 8.290 nan 0.000 0.594 77 H N 1.336 120.380 119.070 -0.043 0.000 2.538 77 H HA 0.241 4.796 4.556 -0.001 0.000 0.286 77 H C 0.531 175.854 175.328 -0.008 0.000 1.035 77 H CA 0.857 56.893 56.048 -0.021 0.000 1.169 77 H CB 0.029 29.791 29.762 0.002 0.000 1.417 77 H HN 0.629 nan 8.280 nan 0.000 0.567 78 E N 0.017 120.241 120.200 0.040 0.000 2.437 78 E HA 0.239 4.589 4.350 -0.001 0.000 0.280 78 E C -0.987 175.636 176.600 0.038 0.000 1.044 78 E CA -0.895 55.534 56.400 0.049 0.000 0.826 78 E CB 1.854 31.590 29.700 0.060 0.000 1.358 78 E HN -0.094 nan 8.360 nan 0.000 0.459 79 K N 0.582 121.017 120.400 0.058 0.000 2.402 79 K HA 0.125 4.445 4.320 -0.001 0.000 0.265 79 K C 0.147 176.798 176.600 0.085 0.000 0.978 79 K CA 0.734 57.075 56.287 0.089 0.000 0.913 79 K CB 0.392 32.945 32.500 0.087 0.000 0.954 79 K HN 0.591 nan 8.250 nan 0.000 0.511 80 S N -0.412 115.360 115.700 0.121 0.000 2.568 80 S HA 0.654 5.124 4.470 -0.001 0.000 0.302 80 S C -0.714 173.939 174.600 0.088 0.000 1.082 80 S CA -0.900 57.358 58.200 0.097 0.000 1.009 80 S CB 1.637 64.920 63.200 0.138 0.000 1.069 80 S HN 0.226 nan 8.310 nan 0.000 0.500 81 V N 1.190 121.157 119.914 0.088 0.000 2.777 81 V HA 0.721 4.841 4.120 -0.001 0.000 0.306 81 V C 0.315 176.497 176.094 0.147 0.000 1.112 81 V CA -0.837 61.550 62.300 0.146 0.000 0.917 81 V CB 1.336 33.311 31.823 0.253 0.000 1.018 81 V HN 1.313 nan 8.190 nan 0.000 0.426 82 A N 2.605 125.498 122.820 0.122 0.000 2.511 82 A HA 0.280 4.600 4.320 -0.001 0.000 0.242 82 A C 0.581 178.295 177.584 0.217 0.000 1.069 82 A CA 0.229 52.324 52.037 0.098 0.000 0.763 82 A CB -0.206 18.856 19.000 0.104 0.000 1.001 82 A HN 1.044 nan 8.150 nan 0.000 0.498 83 Y N 1.815 122.177 120.300 0.104 0.000 2.403 83 Y HA -0.228 4.321 4.550 -0.000 0.000 0.291 83 Y C 2.213 178.081 175.900 -0.054 0.000 1.143 83 Y CA 2.153 60.310 58.100 0.095 0.000 1.257 83 Y CB -0.155 38.359 38.460 0.090 0.000 0.984 83 Y HN 0.720 nan 8.280 nan 0.000 0.550 84 C N 0.151 119.563 119.300 0.187 0.000 2.419 84 C HA -0.174 4.286 4.460 -0.001 0.000 0.281 84 C C 2.030 177.029 174.990 0.016 0.000 1.336 84 C CA 0.897 60.050 59.018 0.225 0.000 1.770 84 C CB -1.000 27.073 27.740 0.555 0.000 1.929 84 C HN 0.535 nan 8.230 nan 0.000 0.509 85 D N 1.441 121.801 120.400 -0.065 0.000 2.310 85 D HA -0.013 4.626 4.640 -0.001 0.000 0.212 85 D C 2.174 178.072 176.300 -0.669 0.000 0.965 85 D CA 1.230 55.106 54.000 -0.206 0.000 0.879 85 D CB -0.420 40.385 40.800 0.007 0.000 0.921 85 D HN 0.538 nan 8.370 nan 0.000 0.510 86 A N -0.237 121.817 122.820 -1.276 0.000 2.076 86 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 86 A C 2.062 179.187 177.584 -0.766 0.000 1.160 86 A CA 1.329 52.357 52.037 -1.682 0.000 0.653 86 A CB -0.269 17.739 19.000 -1.652 0.000 0.801 86 A HN 0.406 nan 8.150 nan 0.000 0.455 87 C N -3.047 115.925 119.300 -0.546 0.000 3.836 87 C HA 0.361 4.820 4.460 -0.001 0.000 0.470 87 C C 0.774 175.435 174.990 -0.547 0.000 1.496 87 C CA -0.637 58.099 59.018 -0.471 0.000 2.135 87 C CB -0.619 26.804 27.740 -0.528 0.000 3.162 87 C HN 0.617 nan 8.230 nan 0.000 0.666 88 H N 0.698 119.536 119.070 -0.386 0.000 2.824 88 H HA 0.526 5.081 4.556 -0.001 0.000 0.345 88 H C -0.491 174.548 175.328 -0.482 0.000 1.252 88 H CA -0.071 55.631 56.048 -0.577 0.000 1.246 88 H CB 1.481 30.543 29.762 -1.167 0.000 1.908 88 H HN 0.163 nan 8.280 nan 0.000 0.601 89 S N 0.392 115.877 115.700 -0.358 0.000 2.216 89 S HA 0.273 4.742 4.470 -0.001 0.000 0.156 89 S C -0.109 174.398 174.600 -0.155 0.000 1.665 89 S CA -0.701 57.385 58.200 -0.191 0.000 1.262 89 S CB -0.675 62.459 63.200 -0.111 0.000 1.207 89 S HN 0.497 nan 8.310 nan 0.000 0.427 90 F N 2.134 121.931 119.950 -0.254 0.000 2.789 90 F HA 0.252 4.779 4.527 -0.000 0.000 0.300 90 F C 1.810 177.270 175.800 -0.567 0.000 1.132 90 F CA -0.085 57.571 58.000 -0.573 0.000 1.404 90 F CB 0.098 38.429 39.000 -1.115 0.000 1.114 90 F HN 0.813 nan 8.300 nan 0.000 0.584 91 G N 1.948 110.674 108.800 -0.123 0.000 2.369 91 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.286 91 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.286 91 G C -0.213 174.638 174.900 -0.081 0.000 0.938 91 G CA -0.166 44.897 45.100 -0.062 0.000 1.271 91 G HN 0.292 nan 8.290 nan 0.000 0.488 92 F N -0.473 119.512 119.950 0.060 0.000 2.368 92 F HA 0.422 4.948 4.527 -0.001 0.000 0.315 92 F C 1.042 176.837 175.800 -0.009 0.000 1.145 92 F CA -0.225 57.777 58.000 0.004 0.000 1.095 92 F CB 1.036 40.029 39.000 -0.012 0.000 1.286 92 F HN 0.176 nan 8.300 nan 0.000 0.530 93 D N 2.232 122.746 120.400 0.189 0.000 2.590 93 D HA 0.148 4.787 4.640 -0.001 0.000 0.280 93 D C -0.581 175.744 176.300 0.042 0.000 1.197 93 D CA -0.587 53.460 54.000 0.078 0.000 0.967 93 D CB 0.081 40.901 40.800 0.032 0.000 0.987 93 D HN 0.246 nan 8.370 nan 0.000 0.508 94 M N 4.025 123.662 119.600 0.062 0.000 2.427 94 M HA 0.240 4.720 4.480 -0.001 0.000 0.345 94 M C -2.280 174.007 176.300 -0.021 0.000 1.653 94 M CA -1.946 53.367 55.300 0.022 0.000 1.138 94 M CB 0.331 32.955 32.600 0.040 0.000 1.995 94 M HN 0.094 nan 8.290 nan 0.000 0.459 95 P HA -0.066 nan 4.420 nan 0.000 0.264 95 P C -0.491 176.672 177.300 -0.228 0.000 1.183 95 P CA 0.431 63.336 63.100 -0.325 0.000 0.763 95 P CB -0.210 31.296 31.700 -0.323 0.000 0.807 96 F N -0.774 119.166 119.950 -0.017 0.000 3.091 96 F HA -0.211 4.315 4.527 -0.001 0.000 0.288 96 F C 1.497 177.310 175.800 0.022 0.000 0.907 96 F CA 0.519 58.522 58.000 0.004 0.000 1.028 96 F CB -2.401 36.608 39.000 0.014 0.000 1.022 96 F HN 0.481 nan 8.300 nan 0.000 0.665 97 G N 0.362 109.219 108.800 0.096 0.000 2.818 97 G HA2 0.400 4.359 3.960 -0.001 0.000 0.235 97 G HA3 0.400 4.359 3.960 -0.001 0.000 0.235 97 G C 0.572 175.528 174.900 0.095 0.000 1.244 97 G CA 0.317 45.467 45.100 0.084 0.000 0.853 97 G HN 1.115 nan 8.290 nan 0.000 0.596 98 G N -1.872 106.982 108.800 0.090 0.000 2.523 98 G HA2 0.753 4.712 3.960 -0.001 0.000 0.291 98 G HA3 0.753 4.712 3.960 -0.001 0.000 0.291 98 G C -0.825 174.132 174.900 0.094 0.000 1.450 98 G CA 0.167 45.315 45.100 0.080 0.000 0.790 98 G HN 1.040 nan 8.290 nan 0.000 0.496 99 K N -0.002 120.446 120.400 0.081 0.000 2.098 99 K HA 0.643 4.962 4.320 -0.001 0.000 0.258 99 K C -0.210 176.468 176.600 0.131 0.000 0.973 99 K CA -0.742 55.612 56.287 0.112 0.000 0.898 99 K CB 1.358 33.911 32.500 0.088 0.000 1.057 99 K HN 0.956 nan 8.250 nan 0.000 0.447 100 W N 3.363 124.670 121.300 0.012 0.000 2.304 100 W HA 0.348 5.007 4.660 -0.002 0.000 0.313 100 W C -0.892 175.626 176.519 -0.002 0.000 1.323 100 W CA 0.209 57.552 57.345 -0.004 0.000 1.223 100 W CB 0.393 29.835 29.460 -0.030 0.000 1.237 100 W HN 0.839 nan 8.180 nan 0.000 0.535 101 E N 5.047 124.913 120.200 -0.556 0.000 2.304 101 E HA 0.484 4.834 4.350 -0.001 0.000 0.277 101 E C -1.260 175.034 176.600 -0.511 0.000 0.898 101 E CA -0.823 55.365 56.400 -0.353 0.000 0.764 101 E CB 1.771 31.382 29.700 -0.149 0.000 1.216 101 E HN 0.311 nan 8.360 nan 0.000 0.419 102 R N 1.399 121.736 120.500 -0.272 0.000 2.483 102 R HA 0.640 4.980 4.340 -0.001 0.000 0.303 102 R C -1.053 175.230 176.300 -0.029 0.000 0.987 102 R CA -0.781 55.210 56.100 -0.181 0.000 0.881 102 R CB 1.679 31.923 30.300 -0.093 0.000 1.177 102 R HN 0.705 nan 8.270 nan 0.000 0.451 103 K N 3.976 124.359 120.400 -0.028 0.000 2.263 103 K HA 0.226 4.546 4.320 -0.001 0.000 0.272 103 K C -0.568 176.069 176.600 0.062 0.000 1.033 103 K CA -0.581 55.723 56.287 0.028 0.000 0.884 103 K CB 0.626 33.127 32.500 0.002 0.000 1.107 103 K HN 0.529 nan 8.250 nan 0.000 0.460 104 F N 3.006 122.952 119.950 -0.007 0.000 2.571 104 F HA 0.378 4.903 4.527 -0.002 0.000 0.384 104 F C -0.134 175.664 175.800 -0.003 0.000 1.058 104 F CA 0.089 58.089 58.000 -0.001 0.000 1.200 104 F CB 0.591 39.597 39.000 0.009 0.000 1.077 104 F HN 0.254 nan 8.300 nan 0.000 0.558 105 V N 8.681 128.110 119.914 -0.807 0.000 2.495 105 V HA 0.356 4.475 4.120 -0.001 0.000 0.298 105 V C -1.880 173.732 176.094 -0.803 0.000 1.031 105 V CA -1.819 60.134 62.300 -0.579 0.000 0.871 105 V CB 1.703 33.361 31.823 -0.274 0.000 0.988 105 V HN 0.703 nan 8.190 nan 0.000 0.432 106 P HA 0.036 nan 4.420 nan 0.000 0.265 106 P C 0.857 178.047 177.300 -0.182 0.000 1.193 106 P CA 0.206 63.152 63.100 -0.257 0.000 0.765 106 P CB 1.026 32.685 31.700 -0.067 0.000 0.823 107 V N 1.154 121.006 119.914 -0.104 0.000 2.913 107 V HA -0.147 3.973 4.120 -0.001 0.000 0.260 107 V C 2.325 178.409 176.094 -0.016 0.000 1.098 107 V CA 2.537 64.811 62.300 -0.043 0.000 1.121 107 V CB -1.660 30.174 31.823 0.018 0.000 0.714 107 V HN 0.682 nan 8.190 nan 0.000 0.487 108 D N -0.315 120.075 120.400 -0.017 0.000 2.423 108 D HA 0.549 5.188 4.640 -0.001 0.000 0.208 108 D C 1.201 177.489 176.300 -0.020 0.000 1.068 108 D CA 0.664 54.655 54.000 -0.015 0.000 0.860 108 D CB 0.195 40.990 40.800 -0.010 0.000 0.992 108 D HN 0.612 nan 8.370 nan 0.000 0.504 109 A N 0.246 123.051 122.820 -0.025 0.000 2.466 109 A HA 0.431 4.750 4.320 -0.001 0.000 0.238 109 A C 0.835 178.415 177.584 -0.006 0.000 1.074 109 A CA 0.861 52.885 52.037 -0.021 0.000 0.774 109 A CB 0.063 19.043 19.000 -0.034 0.000 1.015 109 A HN 0.344 nan 8.150 nan 0.000 0.498 110 D N -0.983 119.414 120.400 -0.005 0.000 2.809 110 D HA -0.142 4.498 4.640 -0.001 0.000 0.234 110 D C 1.093 177.369 176.300 -0.041 0.000 1.111 110 D CA 2.012 56.016 54.000 0.006 0.000 0.726 110 D CB -1.206 39.636 40.800 0.070 0.000 1.089 110 D HN 0.917 nan 8.370 nan 0.000 0.436 111 K N 0.006 120.377 120.400 -0.050 0.000 2.031 111 K HA 0.348 4.668 4.320 -0.001 0.000 0.205 111 K C 2.460 179.005 176.600 -0.093 0.000 1.049 111 K CA 1.986 58.229 56.287 -0.074 0.000 0.939 111 K CB -0.882 31.587 32.500 -0.051 0.000 0.717 111 K HN 0.504 nan 8.250 nan 0.000 0.438 112 A N 1.377 124.158 122.820 -0.065 0.000 1.859 112 A HA 0.048 4.367 4.320 -0.001 0.000 0.218 112 A C 2.810 180.339 177.584 -0.092 0.000 1.209 112 A CA 3.104 55.104 52.037 -0.062 0.000 0.639 112 A CB -1.299 17.678 19.000 -0.037 0.000 0.835 112 A HN 1.166 nan 8.150 nan 0.000 0.450 113 A N -1.069 121.696 122.820 -0.092 0.000 1.915 113 A HA -0.346 3.973 4.320 -0.001 0.000 0.220 113 A C 2.135 179.515 177.584 -0.340 0.000 1.198 113 A CA 2.247 54.207 52.037 -0.129 0.000 0.647 113 A CB -0.816 18.163 19.000 -0.036 0.000 0.825 113 A HN 0.719 nan 8.150 nan 0.000 0.456 114 Q N -1.033 118.503 119.800 -0.440 0.000 2.119 114 Q HA -0.162 4.177 4.340 -0.001 0.000 0.201 114 Q C 1.554 177.375 176.000 -0.299 0.000 0.972 114 Q CA 1.375 56.843 55.803 -0.557 0.000 0.847 114 Q CB -0.163 28.338 28.738 -0.396 0.000 0.903 114 Q HN 0.665 nan 8.270 nan 0.000 0.433 115 D N 0.644 120.931 120.400 -0.188 0.000 2.091 115 D HA -0.097 4.542 4.640 -0.001 0.000 0.199 115 D C 1.678 177.919 176.300 -0.098 0.000 0.980 115 D CA 1.046 54.976 54.000 -0.116 0.000 0.831 115 D CB -0.060 40.690 40.800 -0.083 0.000 0.987 115 D HN 0.118 nan 8.370 nan 0.000 0.460 116 K N 0.937 121.281 120.400 -0.093 0.000 2.015 116 K HA -0.151 4.168 4.320 -0.001 0.000 0.216 116 K C 2.083 178.645 176.600 -0.063 0.000 1.052 116 K CA 1.668 57.918 56.287 -0.062 0.000 0.937 116 K CB -0.249 32.223 32.500 -0.046 0.000 0.719 116 K HN 0.044 nan 8.250 nan 0.000 0.446 117 A N 0.929 123.688 122.820 -0.102 0.000 2.121 117 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 117 A C 1.985 179.540 177.584 -0.048 0.000 1.154 117 A CA 0.953 52.953 52.037 -0.062 0.000 0.679 117 A CB -0.568 18.391 19.000 -0.069 0.000 0.795 117 A HN 0.216 nan 8.150 nan 0.000 0.458 118 I N -0.662 119.864 120.570 -0.073 0.000 2.286 118 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 118 I C 2.808 178.917 176.117 -0.014 0.000 1.104 118 I CA 1.130 62.406 61.300 -0.041 0.000 1.397 118 I CB -0.339 37.628 38.000 -0.055 0.000 1.072 118 I HN 0.360 nan 8.210 nan 0.000 0.417 119 A N 0.805 123.614 122.820 -0.018 0.000 2.067 119 A HA 0.173 4.493 4.320 -0.001 0.000 0.217 119 A C 1.913 179.500 177.584 0.005 0.000 1.156 119 A CA 0.842 52.875 52.037 -0.006 0.000 0.683 119 A CB -0.431 18.562 19.000 -0.011 0.000 0.808 119 A HN 0.341 nan 8.150 nan 0.000 0.455 120 A N 0.140 122.965 122.820 0.008 0.000 2.900 120 A HA 0.493 4.813 4.320 -0.001 0.000 0.246 120 A C 1.106 178.707 177.584 0.030 0.000 1.725 120 A CA 0.814 52.862 52.037 0.018 0.000 1.400 120 A CB -1.704 17.308 19.000 0.020 0.000 0.973 120 A HN 2.000 nan 8.150 nan 0.000 0.635 121 G N -1.715 107.101 108.800 0.027 0.000 2.483 121 G HA2 0.193 4.152 3.960 -0.001 0.000 0.521 121 G HA3 0.193 4.152 3.960 -0.001 0.000 0.521 121 G C -0.885 174.039 174.900 0.040 0.000 1.278 121 G CA -0.368 44.751 45.100 0.031 0.000 0.965 121 G HN 1.179 nan 8.290 nan 0.000 0.504 122 V N 1.628 121.568 119.914 0.044 0.000 2.674 122 V HA 0.334 4.453 4.120 -0.001 0.000 0.279 122 V C 0.844 176.970 176.094 0.053 0.000 1.051 122 V CA -0.168 62.164 62.300 0.054 0.000 0.912 122 V CB 1.313 33.164 31.823 0.046 0.000 1.044 122 V HN 0.908 nan 8.190 nan 0.000 0.464 123 K N 2.977 123.422 120.400 0.074 0.000 1.991 123 K HA 0.131 4.450 4.320 -0.001 0.000 0.208 123 K C 0.518 177.147 176.600 0.048 0.000 1.038 123 K CA 0.836 57.157 56.287 0.057 0.000 0.943 123 K CB 0.420 32.970 32.500 0.085 0.000 0.736 123 K HN 0.830 nan 8.250 nan 0.000 0.440 124 E N 0.623 120.876 120.200 0.087 0.000 2.416 124 E HA 0.347 4.696 4.350 -0.001 0.000 0.273 124 E C -1.056 175.593 176.600 0.082 0.000 0.935 124 E CA -0.841 55.601 56.400 0.069 0.000 0.784 124 E CB 2.197 31.934 29.700 0.062 0.000 1.301 124 E HN 0.012 nan 8.360 nan 0.000 0.454 125 T N -0.711 113.881 114.554 0.063 0.000 2.916 125 T HA 0.506 4.855 4.350 -0.001 0.000 0.298 125 T C -1.026 173.707 174.700 0.055 0.000 1.031 125 T CA -0.241 61.895 62.100 0.060 0.000 0.993 125 T CB 2.100 70.999 68.868 0.051 0.000 1.045 125 T HN 0.590 nan 8.240 nan 0.000 0.454 126 T N 1.823 116.412 114.554 0.058 0.000 2.804 126 T HA 0.481 4.831 4.350 -0.001 0.000 0.290 126 T C 0.022 174.755 174.700 0.055 0.000 1.099 126 T CA -0.473 61.658 62.100 0.052 0.000 1.011 126 T CB 1.674 70.574 68.868 0.053 0.000 1.291 126 T HN 0.594 nan 8.240 nan 0.000 0.523 127 D N 0.415 120.846 120.400 0.052 0.000 2.121 127 D HA 0.119 4.759 4.640 -0.001 0.000 0.209 127 D C 0.434 176.775 176.300 0.068 0.000 0.981 127 D CA 1.226 55.264 54.000 0.063 0.000 0.875 127 D CB -0.238 40.594 40.800 0.055 0.000 1.016 127 D HN 0.288 nan 8.370 nan 0.000 0.452 128 V N 1.976 121.922 119.914 0.053 0.000 2.347 128 V HA 0.238 4.358 4.120 -0.001 0.000 0.280 128 V C 0.041 176.159 176.094 0.040 0.000 1.021 128 V CA -0.587 61.739 62.300 0.043 0.000 0.847 128 V CB 1.860 33.698 31.823 0.025 0.000 0.990 128 V HN -0.132 nan 8.190 nan 0.000 0.444 129 V N 6.910 126.849 119.914 0.042 0.000 2.465 129 V HA 0.464 4.583 4.120 -0.001 0.000 0.279 129 V C 0.037 176.158 176.094 0.044 0.000 1.045 129 V CA -0.281 62.045 62.300 0.042 0.000 0.938 129 V CB 1.633 33.478 31.823 0.038 0.000 0.986 129 V HN 0.627 nan 8.190 nan 0.000 0.467 130 I N 5.721 126.320 120.570 0.048 0.000 2.436 130 I HA 0.449 4.618 4.170 -0.001 0.000 0.289 130 I C -0.409 175.744 176.117 0.061 0.000 1.010 130 I CA -0.472 60.862 61.300 0.056 0.000 1.098 130 I CB 1.992 40.026 38.000 0.057 0.000 1.266 130 I HN 0.411 nan 8.210 nan 0.000 0.434 131 I N 5.666 126.275 120.570 0.064 0.000 2.312 131 I HA 0.457 4.626 4.170 -0.001 0.000 0.291 131 I C 0.720 176.888 176.117 0.084 0.000 1.031 131 I CA 0.120 61.459 61.300 0.066 0.000 1.293 131 I CB 0.790 38.824 38.000 0.058 0.000 1.403 131 I HN 0.859 nan 8.210 nan 0.000 0.484 132 G N 4.220 113.076 108.800 0.095 0.000 2.788 132 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.686 132 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.686 132 G C -0.014 174.960 174.900 0.122 0.000 1.147 132 G CA -0.221 44.947 45.100 0.113 0.000 0.755 132 G HN 0.789 nan 8.290 nan 0.000 0.634 133 S N 1.167 116.949 115.700 0.136 0.000 2.537 133 S HA 0.611 5.081 4.470 -0.001 0.000 0.246 133 S C 1.270 175.954 174.600 0.141 0.000 1.036 133 S CA 0.763 59.061 58.200 0.163 0.000 1.041 133 S CB 0.345 63.687 63.200 0.235 0.000 0.799 133 S HN 1.960 nan 8.310 nan 0.000 0.456 134 G N 0.993 109.860 108.800 0.112 0.000 2.494 134 G HA2 0.472 4.432 3.960 -0.001 0.000 0.270 134 G HA3 0.472 4.432 3.960 -0.001 0.000 0.270 134 G C 1.058 176.025 174.900 0.112 0.000 1.423 134 G CA -0.311 44.843 45.100 0.089 0.000 1.055 134 G HN 0.429 nan 8.290 nan 0.000 0.536 135 G N -0.341 108.523 108.800 0.106 0.000 2.442 135 G HA2 0.022 3.982 3.960 -0.001 0.000 0.219 135 G HA3 0.022 3.982 3.960 -0.001 0.000 0.219 135 G C 1.917 176.902 174.900 0.143 0.000 1.141 135 G CA 1.888 47.061 45.100 0.123 0.000 0.763 135 G HN 0.884 nan 8.290 nan 0.000 0.554 136 A N 0.775 123.679 122.820 0.140 0.000 1.872 136 A HA 0.232 4.552 4.320 -0.001 0.000 0.214 136 A C 2.719 180.387 177.584 0.140 0.000 1.187 136 A CA 1.958 54.085 52.037 0.150 0.000 0.614 136 A CB -1.031 18.057 19.000 0.146 0.000 0.826 136 A HN 0.503 nan 8.150 nan 0.000 0.442 137 G N -0.076 108.799 108.800 0.125 0.000 2.418 137 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.217 137 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.217 137 G C 1.558 176.524 174.900 0.110 0.000 1.158 137 G CA 1.055 46.222 45.100 0.112 0.000 0.771 137 G HN 0.414 nan 8.290 nan 0.000 0.545 138 L N 0.597 121.891 121.223 0.119 0.000 2.027 138 L HA -0.040 4.300 4.340 -0.001 0.000 0.206 138 L C 3.441 180.376 176.870 0.108 0.000 1.074 138 L CA 1.021 55.919 54.840 0.095 0.000 0.745 138 L CB -0.587 41.537 42.059 0.109 0.000 0.898 138 L HN 0.308 nan 8.230 nan 0.000 0.433 139 A N 0.294 123.217 122.820 0.170 0.000 1.940 139 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 139 A C 2.538 180.316 177.584 0.324 0.000 1.176 139 A CA 1.947 54.177 52.037 0.322 0.000 0.631 139 A CB -0.677 18.580 19.000 0.428 0.000 0.814 139 A HN 0.429 nan 8.150 nan 0.000 0.446 140 A N -0.180 122.753 122.820 0.188 0.000 1.877 140 A HA 0.172 4.491 4.320 -0.001 0.000 0.216 140 A C 2.530 180.174 177.584 0.101 0.000 1.186 140 A CA 2.155 54.266 52.037 0.124 0.000 0.620 140 A CB -1.172 17.881 19.000 0.088 0.000 0.822 140 A HN 1.119 nan 8.150 nan 0.000 0.443 141 A N -0.194 122.675 122.820 0.081 0.000 1.852 141 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 141 A C 2.227 179.841 177.584 0.050 0.000 1.215 141 A CA 2.483 54.544 52.037 0.039 0.000 0.641 141 A CB -1.429 17.572 19.000 0.002 0.000 0.838 141 A HN 0.560 nan 8.150 nan 0.000 0.450 142 V N -0.451 119.501 119.914 0.063 0.000 2.215 142 V HA -0.316 3.804 4.120 -0.001 0.000 0.249 142 V C 2.749 178.934 176.094 0.152 0.000 1.054 142 V CA 2.698 65.034 62.300 0.060 0.000 1.012 142 V CB -1.338 30.462 31.823 -0.037 0.000 0.639 142 V HN 0.671 nan 8.190 nan 0.000 0.448 143 S N -0.607 115.263 115.700 0.284 0.000 2.372 143 S HA -0.283 4.186 4.470 -0.001 0.000 0.227 143 S C 2.085 176.735 174.600 0.083 0.000 1.044 143 S CA 1.970 60.291 58.200 0.201 0.000 1.050 143 S CB -0.536 62.745 63.200 0.134 0.000 0.901 143 S HN 0.681 nan 8.310 nan 0.000 0.447 144 A N 1.968 124.819 122.820 0.051 0.000 1.858 144 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 144 A C 2.261 179.859 177.584 0.023 0.000 1.190 144 A CA 1.362 53.408 52.037 0.016 0.000 0.617 144 A CB -0.715 18.289 19.000 0.006 0.000 0.827 144 A HN 0.422 nan 8.150 nan 0.000 0.443 145 R N 0.159 120.675 120.500 0.026 0.000 2.091 145 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 145 R C 0.069 176.381 176.300 0.021 0.000 1.136 145 R CA 1.354 57.463 56.100 0.015 0.000 0.959 145 R CB -1.007 29.294 30.300 0.001 0.000 0.856 145 R HN 0.437 nan 8.270 nan 0.000 0.437 146 D N 0.473 120.898 120.400 0.043 0.000 2.826 146 D HA 0.185 4.824 4.640 -0.001 0.000 0.229 146 D C -0.880 175.448 176.300 0.046 0.000 1.091 146 D CA 0.608 54.640 54.000 0.053 0.000 1.061 146 D CB -0.552 40.312 40.800 0.107 0.000 1.155 146 D HN 0.342 nan 8.370 nan 0.000 0.450 147 A N -0.106 122.731 122.820 0.028 0.000 2.420 147 A HA 0.401 4.720 4.320 -0.001 0.000 0.654 147 A C 0.812 178.407 177.584 0.018 0.000 0.315 147 A CA 0.044 52.093 52.037 0.021 0.000 0.217 147 A CB -1.162 17.852 19.000 0.024 0.000 3.771 147 A HN 0.951 nan 8.150 nan 0.000 0.525 148 G N -0.015 108.794 108.800 0.014 0.000 2.181 148 G HA2 0.663 4.623 3.960 -0.001 0.000 0.098 148 G HA3 0.663 4.623 3.960 -0.001 0.000 0.098 148 G C 0.468 175.378 174.900 0.015 0.000 1.237 148 G CA 1.120 46.228 45.100 0.014 0.000 1.238 148 G HN 2.580 nan 8.290 nan 0.000 0.468 149 A N -0.178 122.652 122.820 0.017 0.000 2.298 149 A HA 0.950 5.269 4.320 -0.001 0.000 0.302 149 A C 0.565 178.160 177.584 0.017 0.000 1.177 149 A CA 1.214 53.264 52.037 0.021 0.000 0.912 149 A CB 0.049 19.066 19.000 0.029 0.000 1.331 149 A HN 2.153 nan 8.150 nan 0.000 0.504 150 K N -0.541 119.872 120.400 0.022 0.000 2.174 150 K HA 0.617 4.937 4.320 -0.001 0.000 0.275 150 K C -0.688 175.926 176.600 0.023 0.000 1.015 150 K CA -0.292 56.007 56.287 0.019 0.000 0.933 150 K CB 0.657 33.171 32.500 0.023 0.000 1.025 150 K HN 1.055 nan 8.250 nan 0.000 0.463 151 V N 1.802 121.726 119.914 0.016 0.000 2.876 151 V HA 0.643 4.762 4.120 -0.001 0.000 0.312 151 V C -0.452 175.655 176.094 0.022 0.000 1.085 151 V CA -0.837 61.474 62.300 0.019 0.000 0.945 151 V CB 1.895 33.723 31.823 0.008 0.000 1.017 151 V HN 0.819 nan 8.190 nan 0.000 0.428 152 I N 4.333 124.923 120.570 0.034 0.000 2.563 152 I HA 0.356 4.525 4.170 -0.001 0.000 0.281 152 I C -0.992 175.156 176.117 0.051 0.000 1.110 152 I CA -0.147 61.181 61.300 0.047 0.000 1.073 152 I CB 1.855 39.897 38.000 0.070 0.000 1.215 152 I HN 0.437 nan 8.210 nan 0.000 0.460 153 L N 6.590 127.841 121.223 0.046 0.000 2.292 153 L HA 0.547 4.886 4.340 -0.001 0.000 0.284 153 L C -1.132 175.784 176.870 0.076 0.000 1.065 153 L CA -0.472 54.403 54.840 0.057 0.000 0.806 153 L CB 1.145 43.232 42.059 0.046 0.000 1.175 153 L HN 0.423 nan 8.230 nan 0.000 0.431 154 L N 4.376 125.645 121.223 0.076 0.000 2.331 154 L HA 0.578 4.917 4.340 -0.001 0.000 0.275 154 L C -0.510 176.416 176.870 0.094 0.000 1.022 154 L CA -0.226 54.662 54.840 0.081 0.000 0.812 154 L CB 1.814 43.903 42.059 0.049 0.000 1.257 154 L HN 0.541 nan 8.230 nan 0.000 0.435 155 E N 0.818 121.081 120.200 0.105 0.000 2.293 155 E HA 0.389 4.739 4.350 -0.001 0.000 0.270 155 E C -0.216 176.445 176.600 0.101 0.000 0.879 155 E CA -0.671 55.799 56.400 0.116 0.000 0.756 155 E CB 1.545 31.329 29.700 0.141 0.000 1.208 155 E HN 0.520 nan 8.360 nan 0.000 0.428 156 K N 2.412 122.877 120.400 0.109 0.000 2.242 156 K HA 0.219 4.539 4.320 -0.001 0.000 0.200 156 K C 0.172 176.837 176.600 0.108 0.000 1.050 156 K CA -0.015 56.322 56.287 0.084 0.000 0.981 156 K CB 0.112 32.657 32.500 0.075 0.000 0.795 156 K HN 0.343 nan 8.250 nan 0.000 0.477 157 E N 1.983 122.277 120.200 0.157 0.000 2.425 157 E HA 0.002 4.351 4.350 -0.001 0.000 0.258 157 E C -1.782 174.898 176.600 0.133 0.000 1.151 157 E CA -1.618 54.901 56.400 0.197 0.000 0.958 157 E CB 0.394 30.240 29.700 0.242 0.000 0.968 157 E HN 0.086 nan 8.360 nan 0.000 0.451 158 P HA 0.104 nan 4.420 nan 0.000 0.245 158 P C 0.221 177.496 177.300 -0.041 0.000 1.203 158 P CA 0.611 63.760 63.100 0.080 0.000 0.792 158 P CB 0.139 31.928 31.700 0.148 0.000 0.997 159 I N -3.747 116.732 120.570 -0.153 0.000 2.828 159 I HA 0.670 4.840 4.170 -0.001 0.000 0.302 159 I C -2.984 173.016 176.117 -0.194 0.000 1.101 159 I CA -3.171 57.982 61.300 -0.244 0.000 1.031 159 I CB 2.195 39.937 38.000 -0.429 0.000 1.231 159 I HN -0.370 nan 8.210 nan 0.000 0.427 160 P HA 0.302 nan 4.420 nan 0.000 0.293 160 P C 0.606 177.805 177.300 -0.168 0.000 1.304 160 P CA 0.249 63.239 63.100 -0.183 0.000 0.767 160 P CB 0.779 32.267 31.700 -0.354 0.000 1.247 161 G N -1.850 106.909 108.800 -0.068 0.000 2.148 161 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.254 161 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.254 161 G C 0.762 175.597 174.900 -0.109 0.000 0.981 161 G CA 0.682 45.752 45.100 -0.050 0.000 0.670 161 G HN 0.900 nan 8.290 nan 0.000 0.528 162 G N 0.427 109.097 108.800 -0.216 0.000 2.582 162 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.369 162 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.369 162 G C 1.070 175.665 174.900 -0.508 0.000 1.370 162 G CA 0.894 45.699 45.100 -0.492 0.000 0.955 162 G HN 0.827 nan 8.290 nan 0.000 0.525 163 N N -0.085 118.511 118.700 -0.173 0.000 2.409 163 N HA -0.055 4.684 4.740 -0.001 0.000 0.179 163 N C 2.455 177.972 175.510 0.011 0.000 1.032 163 N CA 1.498 54.562 53.050 0.023 0.000 0.898 163 N CB -0.496 38.070 38.487 0.131 0.000 0.971 163 N HN 0.588 nan 8.380 nan 0.000 0.441 164 T N 2.115 116.676 114.554 0.013 0.000 2.620 164 T HA -0.236 4.113 4.350 -0.001 0.000 0.267 164 T C 1.857 176.578 174.700 0.034 0.000 1.044 164 T CA 1.895 64.019 62.100 0.040 0.000 1.161 164 T CB -0.202 68.698 68.868 0.053 0.000 0.862 164 T HN 0.557 nan 8.240 nan 0.000 0.438 165 K N 1.472 121.878 120.400 0.011 0.000 2.360 165 K HA 0.003 4.322 4.320 -0.001 0.000 0.201 165 K C 1.860 178.475 176.600 0.026 0.000 1.046 165 K CA 1.195 57.494 56.287 0.020 0.000 0.945 165 K CB -0.421 32.078 32.500 -0.001 0.000 0.750 165 K HN 0.354 nan 8.250 nan 0.000 0.464 166 L N 0.831 122.066 121.223 0.021 0.000 2.529 166 L HA 0.247 4.586 4.340 -0.001 0.000 0.223 166 L C 1.055 177.933 176.870 0.014 0.000 1.113 166 L CA -0.375 54.469 54.840 0.007 0.000 0.861 166 L CB -0.431 41.648 42.059 0.034 0.000 1.012 166 L HN 0.145 nan 8.230 nan 0.000 0.461 167 A N 0.599 123.441 122.820 0.036 0.000 2.609 167 A HA 0.259 4.578 4.320 -0.001 0.000 0.232 167 A C 1.081 178.689 177.584 0.038 0.000 1.041 167 A CA 0.999 53.067 52.037 0.052 0.000 0.753 167 A CB 0.292 19.329 19.000 0.062 0.000 0.966 167 A HN 0.390 nan 8.150 nan 0.000 0.510 168 A N 2.354 125.204 122.820 0.050 0.000 2.121 168 A HA 0.505 4.825 4.320 -0.001 0.000 0.215 168 A C 1.871 179.474 177.584 0.030 0.000 1.861 168 A CA 0.856 52.912 52.037 0.033 0.000 0.850 168 A CB -0.714 18.316 19.000 0.049 0.000 1.346 168 A HN 1.574 nan 8.150 nan 0.000 0.597 169 G N -0.467 108.361 108.800 0.046 0.000 3.124 169 G HA2 0.480 4.440 3.960 -0.001 0.000 0.212 169 G HA3 0.480 4.440 3.960 -0.001 0.000 0.212 169 G C 0.665 175.588 174.900 0.038 0.000 1.181 169 G CA 0.799 45.920 45.100 0.035 0.000 0.803 169 G HN 1.736 nan 8.290 nan 0.000 0.529 170 G N -0.657 108.174 108.800 0.052 0.000 2.402 170 G HA2 0.196 4.155 3.960 -0.001 0.000 0.666 170 G HA3 0.196 4.155 3.960 -0.001 0.000 0.666 170 G C -0.778 174.177 174.900 0.091 0.000 1.402 170 G CA -0.380 44.764 45.100 0.074 0.000 0.920 170 G HN 0.667 nan 8.290 nan 0.000 0.651 171 M N 1.795 121.469 119.600 0.123 0.000 2.114 171 M HA 0.457 4.936 4.480 -0.001 0.000 0.332 171 M C -0.040 176.318 176.300 0.097 0.000 1.014 171 M CA -0.712 54.644 55.300 0.092 0.000 0.956 171 M CB 0.497 33.137 32.600 0.066 0.000 1.551 171 M HN 0.579 nan 8.290 nan 0.000 0.427 172 N N 3.347 122.096 118.700 0.081 0.000 2.492 172 N HA 0.530 5.270 4.740 -0.001 0.000 0.262 172 N C -1.035 174.471 175.510 -0.007 0.000 1.202 172 N CA -0.093 53.010 53.050 0.088 0.000 0.926 172 N CB 0.916 39.447 38.487 0.074 0.000 1.078 172 N HN 0.736 nan 8.380 nan 0.000 0.454 173 A N 0.904 123.725 122.820 0.003 0.000 2.604 173 A HA 0.773 5.092 4.320 -0.001 0.000 0.295 173 A C -1.613 176.012 177.584 0.068 0.000 1.067 173 A CA -0.649 51.342 52.037 -0.078 0.000 0.683 173 A CB 1.501 20.334 19.000 -0.279 0.000 1.281 173 A HN 0.650 nan 8.150 nan 0.000 0.407 174 A N 0.724 123.560 122.820 0.026 0.000 2.371 174 A HA 0.907 5.226 4.320 -0.001 0.000 0.311 174 A C 0.014 177.619 177.584 0.034 0.000 1.068 174 A CA 0.628 52.695 52.037 0.049 0.000 0.744 174 A CB 1.212 20.235 19.000 0.038 0.000 1.239 174 A HN 1.961 nan 8.150 nan 0.000 0.435 175 E N -0.345 119.886 120.200 0.052 0.000 2.460 175 E HA -0.230 4.119 4.350 -0.001 0.000 0.267 175 E C 1.009 177.645 176.600 0.060 0.000 1.267 175 E CA 1.871 58.297 56.400 0.042 0.000 1.227 175 E CB -1.462 28.252 29.700 0.024 0.000 1.943 175 E HN 1.127 nan 8.360 nan 0.000 0.605 176 T N -0.493 114.089 114.554 0.047 0.000 3.077 176 T HA 0.111 4.460 4.350 -0.001 0.000 0.269 176 T C 1.063 175.799 174.700 0.060 0.000 1.146 176 T CA 1.600 63.726 62.100 0.043 0.000 1.091 176 T CB -0.963 67.921 68.868 0.026 0.000 0.892 176 T HN 0.616 nan 8.240 nan 0.000 0.533 177 K N 1.966 122.420 120.400 0.089 0.000 2.285 177 K HA 0.217 4.537 4.320 -0.001 0.000 0.255 177 K C -0.871 175.812 176.600 0.140 0.000 1.000 177 K CA -1.037 55.335 56.287 0.141 0.000 0.887 177 K CB -1.417 31.273 32.500 0.318 0.000 0.997 177 K HN 0.055 nan 8.250 nan 0.000 0.510 178 P HA -0.354 nan 4.420 nan 0.000 0.224 178 P C 1.114 178.441 177.300 0.044 0.000 1.154 178 P CA 1.798 64.946 63.100 0.079 0.000 0.847 178 P CB 0.017 31.767 31.700 0.084 0.000 0.769 179 Q N -1.159 118.672 119.800 0.052 0.000 2.094 179 Q HA -0.382 3.958 4.340 -0.001 0.000 0.217 179 Q C 2.032 178.041 176.000 0.015 0.000 1.046 179 Q CA 2.544 58.361 55.803 0.023 0.000 0.911 179 Q CB -1.129 27.646 28.738 0.061 0.000 1.038 179 Q HN 0.271 nan 8.270 nan 0.000 0.422 180 A N 1.138 123.975 122.820 0.028 0.000 1.901 180 A HA -0.371 3.948 4.320 -0.001 0.000 0.227 180 A C 2.231 179.821 177.584 0.010 0.000 1.551 180 A CA 3.790 55.838 52.037 0.019 0.000 0.769 180 A CB -1.615 17.399 19.000 0.023 0.000 0.845 180 A HN 0.566 nan 8.150 nan 0.000 0.481 181 K N -0.779 119.627 120.400 0.010 0.000 2.588 181 K HA 0.135 4.455 4.320 -0.001 0.000 0.196 181 K C 1.530 178.126 176.600 -0.006 0.000 1.044 181 K CA 1.788 58.077 56.287 0.003 0.000 0.934 181 K CB -0.920 31.584 32.500 0.007 0.000 0.773 181 K HN 0.603 nan 8.250 nan 0.000 0.489 182 L N -2.276 118.939 121.223 -0.013 0.000 2.817 182 L HA 0.290 4.630 4.340 -0.001 0.000 0.248 182 L C 1.244 178.104 176.870 -0.016 0.000 1.133 182 L CA 0.651 55.478 54.840 -0.021 0.000 0.935 182 L CB 0.755 42.791 42.059 -0.039 0.000 1.266 182 L HN 0.539 nan 8.230 nan 0.000 0.535 183 G N 1.720 110.515 108.800 -0.010 0.000 2.204 183 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.244 183 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.244 183 G C 0.044 174.940 174.900 -0.007 0.000 1.062 183 G CA 0.087 45.184 45.100 -0.006 0.000 0.798 183 G HN 0.308 nan 8.290 nan 0.000 0.496 184 I N -0.332 120.232 120.570 -0.009 0.000 2.304 184 I HA 0.672 4.841 4.170 -0.001 0.000 0.291 184 I C 0.564 176.683 176.117 0.002 0.000 1.018 184 I CA -0.262 61.033 61.300 -0.009 0.000 1.260 184 I CB 1.048 39.035 38.000 -0.021 0.000 1.390 184 I HN 0.288 nan 8.210 nan 0.000 0.475 185 E N 4.662 124.865 120.200 0.004 0.000 2.130 185 E HA 0.473 4.823 4.350 -0.001 0.000 0.284 185 E C -1.091 175.517 176.600 0.012 0.000 1.018 185 E CA -0.551 55.854 56.400 0.009 0.000 0.817 185 E CB 1.742 31.446 29.700 0.006 0.000 1.078 185 E HN 0.703 nan 8.360 nan 0.000 0.396 186 D N 0.192 120.603 120.400 0.017 0.000 2.609 186 D HA 0.721 5.361 4.640 -0.001 0.000 0.239 186 D C -0.986 175.327 176.300 0.022 0.000 1.229 186 D CA 0.328 54.340 54.000 0.022 0.000 0.808 186 D CB 1.754 42.573 40.800 0.032 0.000 1.448 186 D HN 0.676 nan 8.370 nan 0.000 0.433 187 K N 1.130 121.542 120.400 0.021 0.000 2.527 187 K HA 0.445 4.765 4.320 -0.001 0.000 0.260 187 K C 0.711 177.321 176.600 0.017 0.000 0.937 187 K CA -0.466 55.831 56.287 0.017 0.000 0.826 187 K CB 1.130 33.637 32.500 0.013 0.000 1.359 187 K HN 0.423 nan 8.250 nan 0.000 0.434 188 K N 0.481 120.889 120.400 0.013 0.000 2.052 188 K HA -0.228 4.091 4.320 -0.001 0.000 0.215 188 K C 2.102 178.708 176.600 0.010 0.000 1.053 188 K CA 2.446 58.740 56.287 0.010 0.000 0.934 188 K CB 0.140 32.643 32.500 0.004 0.000 0.717 188 K HN 0.648 nan 8.250 nan 0.000 0.450 189 Q N 0.045 119.850 119.800 0.008 0.000 2.181 189 Q HA -0.136 4.203 4.340 -0.001 0.000 0.205 189 Q C 2.074 178.080 176.000 0.010 0.000 0.980 189 Q CA 1.244 57.051 55.803 0.008 0.000 0.862 189 Q CB -0.153 28.589 28.738 0.006 0.000 0.905 189 Q HN 0.336 nan 8.270 nan 0.000 0.429 190 I N 0.213 120.790 120.570 0.012 0.000 2.454 190 I HA -0.262 3.907 4.170 -0.001 0.000 0.254 190 I C 2.314 178.441 176.117 0.016 0.000 1.156 190 I CA 0.843 62.151 61.300 0.013 0.000 1.433 190 I CB -0.442 37.567 38.000 0.014 0.000 1.082 190 I HN 0.221 nan 8.210 nan 0.000 0.432 191 M N 0.915 120.527 119.600 0.019 0.000 2.074 191 M HA -0.168 4.311 4.480 -0.001 0.000 0.259 191 M C 2.299 178.611 176.300 0.019 0.000 1.079 191 M CA 2.062 57.376 55.300 0.023 0.000 1.119 191 M CB -0.375 32.239 32.600 0.023 0.000 1.297 191 M HN 0.059 nan 8.290 nan 0.000 0.416 192 I N 0.959 121.538 120.570 0.015 0.000 2.094 192 I HA -0.413 3.756 4.170 -0.001 0.000 0.236 192 I C 1.985 178.107 176.117 0.009 0.000 1.016 192 I CA 2.148 63.455 61.300 0.011 0.000 1.294 192 I CB -1.616 36.389 38.000 0.008 0.000 1.006 192 I HN 0.421 nan 8.210 nan 0.000 0.397 193 D N 0.735 121.140 120.400 0.008 0.000 2.239 193 D HA -0.198 4.441 4.640 -0.001 0.000 0.202 193 D C 1.685 177.989 176.300 0.007 0.000 0.993 193 D CA 1.564 55.568 54.000 0.006 0.000 0.874 193 D CB -0.521 40.282 40.800 0.006 0.000 0.922 193 D HN 0.499 nan 8.370 nan 0.000 0.464 194 D N -1.046 119.360 120.400 0.010 0.000 2.213 194 D HA -0.014 4.626 4.640 -0.001 0.000 0.205 194 D C 1.814 178.120 176.300 0.010 0.000 0.961 194 D CA 0.813 54.819 54.000 0.009 0.000 0.853 194 D CB -0.019 40.789 40.800 0.013 0.000 0.967 194 D HN 0.032 nan 8.370 nan 0.000 0.496 195 T N 0.344 114.907 114.554 0.016 0.000 2.867 195 T HA -0.075 4.275 4.350 -0.001 0.000 0.268 195 T C 1.797 176.502 174.700 0.008 0.000 1.057 195 T CA 0.778 62.892 62.100 0.022 0.000 1.136 195 T CB 0.015 68.900 68.868 0.028 0.000 0.874 195 T HN 0.125 nan 8.240 nan 0.000 0.466 196 M N 0.970 120.570 119.600 0.001 0.000 2.216 196 M HA 0.023 4.503 4.480 -0.001 0.000 0.264 196 M C 3.021 179.313 176.300 -0.013 0.000 1.080 196 M CA 1.403 56.698 55.300 -0.008 0.000 1.153 196 M CB -1.029 31.568 32.600 -0.006 0.000 1.356 196 M HN 0.278 nan 8.290 nan 0.000 0.432 197 K N 0.844 121.239 120.400 -0.008 0.000 2.032 197 K HA -0.074 4.245 4.320 -0.001 0.000 0.209 197 K C 2.132 178.723 176.600 -0.016 0.000 1.048 197 K CA 1.964 58.245 56.287 -0.010 0.000 0.927 197 K CB -2.040 30.457 32.500 -0.005 0.000 0.712 197 K HN 0.592 nan 8.250 nan 0.000 0.441 198 G N 0.209 109.002 108.800 -0.013 0.000 2.421 198 G HA2 0.094 4.053 3.960 -0.001 0.000 0.217 198 G HA3 0.094 4.053 3.960 -0.001 0.000 0.217 198 G C 1.718 176.598 174.900 -0.033 0.000 1.143 198 G CA 0.960 46.049 45.100 -0.019 0.000 0.784 198 G HN 0.763 nan 8.290 nan 0.000 0.541 199 G N -0.348 108.433 108.800 -0.032 0.000 3.026 199 G HA2 0.238 4.197 3.960 -0.001 0.000 0.208 199 G HA3 0.238 4.197 3.960 -0.001 0.000 0.208 199 G C 0.846 175.685 174.900 -0.102 0.000 1.169 199 G CA -0.037 45.027 45.100 -0.060 0.000 0.788 199 G HN 0.424 nan 8.290 nan 0.000 0.533 200 R N -0.480 119.975 120.500 -0.075 0.000 3.651 200 R HA -0.186 4.153 4.340 -0.001 0.000 0.292 200 R C 0.689 176.957 176.300 -0.053 0.000 1.161 200 R CA 0.563 56.622 56.100 -0.068 0.000 0.787 200 R CB -2.294 27.949 30.300 -0.095 0.000 1.249 200 R HN 0.419 nan 8.270 nan 0.000 0.476 201 N N -0.987 117.689 118.700 -0.041 0.000 2.778 201 N HA -0.235 4.505 4.740 -0.001 0.000 0.249 201 N C 0.732 176.227 175.510 -0.026 0.000 1.069 201 N CA 1.749 54.783 53.050 -0.027 0.000 0.831 201 N CB -0.862 37.616 38.487 -0.015 0.000 1.142 201 N HN 0.741 nan 8.380 nan 0.000 0.573 202 I N -2.620 117.925 120.570 -0.042 0.000 3.728 202 I HA 0.069 4.238 4.170 -0.001 0.000 0.307 202 I C 0.092 176.197 176.117 -0.021 0.000 1.276 202 I CA -0.144 61.142 61.300 -0.023 0.000 1.285 202 I CB -0.061 37.928 38.000 -0.018 0.000 1.038 202 I HN -0.146 nan 8.210 nan 0.000 0.445 203 N N 3.517 122.198 118.700 -0.033 0.000 2.356 203 N HA -0.091 4.649 4.740 -0.001 0.000 0.252 203 N C -0.073 175.421 175.510 -0.027 0.000 1.241 203 N CA 0.339 53.368 53.050 -0.035 0.000 0.861 203 N CB -0.018 38.444 38.487 -0.042 0.000 1.075 203 N HN 0.264 nan 8.380 nan 0.000 0.461 204 D N 2.246 122.626 120.400 -0.033 0.000 2.434 204 D HA 0.004 4.644 4.640 -0.001 0.000 0.252 204 D C -1.560 174.728 176.300 -0.020 0.000 1.185 204 D CA -1.557 52.428 54.000 -0.024 0.000 0.886 204 D CB 0.865 41.645 40.800 -0.033 0.000 1.148 204 D HN 0.294 nan 8.370 nan 0.000 0.483 205 P HA -0.114 nan 4.420 nan 0.000 0.216 205 P C 0.979 178.283 177.300 0.006 0.000 1.153 205 P CA 0.861 63.959 63.100 -0.002 0.000 0.848 205 P CB 0.415 32.115 31.700 0.001 0.000 0.787 206 E N -0.276 119.930 120.200 0.011 0.000 2.106 206 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 206 E C 2.232 178.860 176.600 0.047 0.000 0.984 206 E CA 0.742 57.157 56.400 0.025 0.000 0.806 206 E CB -0.823 28.892 29.700 0.026 0.000 0.750 206 E HN 0.312 nan 8.360 nan 0.000 0.458 207 L N 0.127 121.369 121.223 0.032 0.000 2.005 207 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 207 L C 2.417 179.334 176.870 0.078 0.000 1.072 207 L CA 0.738 55.615 54.840 0.062 0.000 0.744 207 L CB -0.573 41.447 42.059 -0.065 0.000 0.895 207 L HN -0.051 nan 8.230 nan 0.000 0.433 208 V N 0.584 120.507 119.914 0.015 0.000 2.944 208 V HA -0.314 3.805 4.120 -0.001 0.000 0.265 208 V C 2.856 178.967 176.094 0.029 0.000 1.125 208 V CA 2.108 64.415 62.300 0.012 0.000 1.145 208 V CB -1.431 30.387 31.823 -0.009 0.000 0.725 208 V HN 0.569 nan 8.190 nan 0.000 0.510 209 K N -0.398 120.022 120.400 0.033 0.000 1.995 209 K HA -0.030 4.289 4.320 -0.001 0.000 0.207 209 K C 2.175 178.782 176.600 0.011 0.000 1.041 209 K CA 1.568 57.868 56.287 0.020 0.000 0.942 209 K CB -1.036 31.476 32.500 0.020 0.000 0.731 209 K HN 0.259 nan 8.250 nan 0.000 0.439 210 V N 1.497 121.426 119.914 0.024 0.000 2.407 210 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 210 V C 2.374 178.432 176.094 -0.059 0.000 1.055 210 V CA 1.249 63.527 62.300 -0.038 0.000 1.049 210 V CB -0.232 31.564 31.823 -0.046 0.000 0.662 210 V HN 0.545 nan 8.190 nan 0.000 0.455 211 L N -0.377 120.871 121.223 0.041 0.000 2.556 211 L HA -0.176 4.163 4.340 -0.001 0.000 0.230 211 L C 1.983 178.861 176.870 0.013 0.000 1.163 211 L CA 1.880 56.753 54.840 0.056 0.000 0.819 211 L CB -0.573 41.552 42.059 0.109 0.000 0.939 211 L HN 0.432 nan 8.230 nan 0.000 0.452 212 A N -0.843 121.976 122.820 -0.002 0.000 2.011 212 A HA 0.017 4.336 4.320 -0.001 0.000 0.204 212 A C 1.642 179.213 177.584 -0.021 0.000 1.520 212 A CA 0.162 52.197 52.037 -0.003 0.000 0.819 212 A CB -0.228 nan 19.000 nan 0.000 1.087 212 A HN 0.383 nan 8.150 nan 0.000 0.526 213 N N 1.477 120.159 118.700 -0.029 0.000 2.573 213 N HA -0.074 4.665 4.740 -0.001 0.000 0.187 213 N C 0.250 175.720 175.510 -0.066 0.000 1.107 213 N CA 0.910 53.936 53.050 -0.040 0.000 0.918 213 N CB -0.227 38.238 38.487 -0.037 0.000 0.966 213 N HN 0.477 nan 8.380 nan 0.000 0.448 214 N N -0.194 118.450 118.700 -0.094 0.000 2.220 214 N HA 0.125 4.865 4.740 -0.001 0.000 0.195 214 N C 1.768 177.217 175.510 -0.102 0.000 1.123 214 N CA 0.497 53.471 53.050 -0.126 0.000 0.874 214 N CB -0.234 38.134 38.487 -0.199 0.000 0.995 214 N HN 0.151 nan 8.380 nan 0.000 0.498 215 S N 1.547 117.203 115.700 -0.075 0.000 2.490 215 S HA -0.323 4.147 4.470 -0.001 0.000 0.243 215 S C 2.299 176.857 174.600 -0.071 0.000 1.052 215 S CA 3.150 61.311 58.200 -0.066 0.000 1.254 215 S CB -1.398 61.774 63.200 -0.046 0.000 1.191 215 S HN 0.413 nan 8.310 nan 0.000 0.422 216 S N 1.593 117.262 115.700 -0.052 0.000 2.393 216 S HA -0.317 4.153 4.470 -0.001 0.000 0.235 216 S C 1.732 176.318 174.600 -0.023 0.000 1.061 216 S CA 2.638 60.818 58.200 -0.034 0.000 1.129 216 S CB -1.310 61.886 63.200 -0.007 0.000 1.011 216 S HN 0.679 nan 8.310 nan 0.000 0.436 217 D N 1.031 121.411 120.400 -0.034 0.000 2.106 217 D HA -0.119 4.520 4.640 -0.001 0.000 0.191 217 D C 2.615 178.916 176.300 0.001 0.000 0.997 217 D CA 2.131 56.115 54.000 -0.028 0.000 0.834 217 D CB -0.737 40.013 40.800 -0.084 0.000 0.956 217 D HN 0.647 nan 8.370 nan 0.000 0.448 218 S N 0.766 116.438 115.700 -0.046 0.000 2.368 218 S HA -0.228 4.241 4.470 -0.001 0.000 0.226 218 S C 2.171 176.851 174.600 0.134 0.000 1.044 218 S CA 0.887 59.116 58.200 0.049 0.000 1.062 218 S CB -0.902 62.291 63.200 -0.012 0.000 0.931 218 S HN 0.278 nan 8.310 nan 0.000 0.440 219 I N 1.844 122.433 120.570 0.031 0.000 3.010 219 I HA -0.139 4.031 4.170 -0.001 0.000 0.271 219 I C 1.286 177.447 176.117 0.073 0.000 1.293 219 I CA 1.052 62.361 61.300 0.015 0.000 1.452 219 I CB -0.162 37.750 38.000 -0.147 0.000 1.082 219 I HN 0.236 nan 8.210 nan 0.000 0.484 220 D N -1.243 119.219 120.400 0.104 0.000 2.394 220 D HA -0.109 4.530 4.640 -0.001 0.000 0.226 220 D C 1.505 177.917 176.300 0.186 0.000 0.990 220 D CA 0.373 54.443 54.000 0.116 0.000 0.902 220 D CB -0.134 40.722 40.800 0.092 0.000 1.038 220 D HN 0.274 nan 8.370 nan 0.000 0.499 221 W N 2.128 123.423 121.300 -0.008 0.000 2.333 221 W HA -0.090 4.570 4.660 -0.001 0.000 0.316 221 W C 1.921 178.443 176.519 0.004 0.000 1.215 221 W CA 1.126 58.467 57.345 -0.006 0.000 1.278 221 W CB -0.682 28.770 29.460 -0.014 0.000 1.154 221 W HN -0.094 nan 8.180 nan 0.000 0.486 222 L N -0.649 120.679 121.223 0.175 0.000 2.013 222 L HA -0.323 4.017 4.340 -0.001 0.000 0.212 222 L C 2.339 179.205 176.870 -0.007 0.000 1.073 222 L CA 2.158 57.008 54.840 0.016 0.000 0.753 222 L CB -1.671 40.451 42.059 0.106 0.000 0.890 222 L HN -0.059 nan 8.230 nan 0.000 0.432 223 T N -0.510 114.076 114.554 0.054 0.000 2.788 223 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 223 T C 2.096 176.805 174.700 0.016 0.000 1.044 223 T CA 1.531 63.660 62.100 0.048 0.000 1.139 223 T CB -0.214 68.697 68.868 0.072 0.000 0.867 223 T HN 0.601 nan 8.240 nan 0.000 0.454 224 S N 0.172 115.876 115.700 0.007 0.000 2.507 224 S HA 0.113 4.582 4.470 -0.001 0.000 0.235 224 S C 1.820 176.371 174.600 -0.083 0.000 0.988 224 S CA 0.925 59.113 58.200 -0.019 0.000 0.944 224 S CB -0.426 62.782 63.200 0.013 0.000 0.762 224 S HN 0.426 nan 8.310 nan 0.000 0.526 225 M N -1.233 118.289 119.600 -0.131 0.000 2.421 225 M HA 0.268 4.747 4.480 -0.001 0.000 0.258 225 M C 1.398 177.632 176.300 -0.111 0.000 1.122 225 M CA 0.739 55.936 55.300 -0.171 0.000 1.078 225 M CB 1.058 33.474 32.600 -0.307 0.000 1.380 225 M HN 0.471 nan 8.290 nan 0.000 0.499 226 G N 0.609 109.371 108.800 -0.063 0.000 2.370 226 G HA2 0.002 3.961 3.960 -0.001 0.000 0.174 226 G HA3 0.002 3.961 3.960 -0.001 0.000 0.174 226 G C 0.118 175.023 174.900 0.008 0.000 1.002 226 G CA -0.182 44.898 45.100 -0.034 0.000 0.730 226 G HN 0.539 nan 8.290 nan 0.000 0.497 227 A N 0.030 122.869 122.820 0.031 0.000 2.366 227 A HA 0.599 4.918 4.320 -0.001 0.000 0.249 227 A C -0.031 177.741 177.584 0.314 0.000 1.084 227 A CA 0.784 52.939 52.037 0.197 0.000 0.794 227 A CB 0.623 19.714 19.000 0.152 0.000 1.034 227 A HN 0.417 nan 8.150 nan 0.000 0.491 228 D N 1.004 121.734 120.400 0.550 0.000 2.378 228 D HA 0.380 5.020 4.640 -0.001 0.000 0.265 228 D C -0.769 175.473 176.300 -0.098 0.000 1.229 228 D CA -0.203 53.839 54.000 0.070 0.000 0.914 228 D CB 0.307 41.050 40.800 -0.096 0.000 1.140 228 D HN 0.201 nan 8.370 nan 0.000 0.516 229 M N 2.982 122.611 119.600 0.049 0.000 3.145 229 M HA 0.211 4.690 4.480 -0.001 0.000 0.254 229 M C 0.791 177.141 176.300 0.084 0.000 1.264 229 M CA -0.098 55.259 55.300 0.095 0.000 1.293 229 M CB -0.107 32.594 32.600 0.168 0.000 1.170 229 M HN 0.444 nan 8.290 nan 0.000 0.572 230 T N -3.891 110.662 114.554 -0.002 0.000 3.057 230 T HA 0.105 4.455 4.350 -0.001 0.000 0.254 230 T C 0.416 175.071 174.700 -0.075 0.000 0.965 230 T CA -0.123 61.963 62.100 -0.025 0.000 0.978 230 T CB 0.239 69.100 68.868 -0.012 0.000 1.169 230 T HN 0.295 nan 8.240 nan 0.000 0.489 231 D N 2.457 122.811 120.400 -0.077 0.000 2.346 231 D HA 0.355 4.995 4.640 -0.001 0.000 0.260 231 D C -0.369 175.863 176.300 -0.113 0.000 1.252 231 D CA -0.002 53.946 54.000 -0.085 0.000 0.895 231 D CB 0.658 41.414 40.800 -0.074 0.000 1.097 231 D HN 0.236 nan 8.370 nan 0.000 0.489 232 V N 3.361 123.192 119.914 -0.139 0.000 2.532 232 V HA 0.853 4.972 4.120 -0.001 0.000 0.295 232 V C 1.121 177.158 176.094 -0.096 0.000 1.041 232 V CA -0.421 61.778 62.300 -0.167 0.000 0.926 232 V CB 1.395 33.080 31.823 -0.229 0.000 0.992 232 V HN 0.667 nan 8.190 nan 0.000 0.457 233 G N 2.723 111.481 108.800 -0.071 0.000 3.022 233 G HA2 0.657 4.616 3.960 -0.001 0.000 0.284 233 G HA3 0.657 4.616 3.960 -0.001 0.000 0.284 233 G C -1.408 173.478 174.900 -0.023 0.000 1.375 233 G CA -0.981 44.095 45.100 -0.041 0.000 0.902 233 G HN 0.550 nan 8.290 nan 0.000 0.538 234 R N 0.206 120.698 120.500 -0.014 0.000 2.229 234 R HA 0.622 4.961 4.340 -0.001 0.000 0.332 234 R C -0.309 175.989 176.300 -0.004 0.000 0.989 234 R CA -0.558 55.539 56.100 -0.005 0.000 0.842 234 R CB 0.549 30.846 30.300 -0.003 0.000 1.119 234 R HN 0.290 nan 8.270 nan 0.000 0.456 235 M N 2.316 121.916 119.600 0.001 0.000 2.478 235 M HA 0.431 4.910 4.480 -0.001 0.000 0.327 235 M C 0.606 176.899 176.300 -0.013 0.000 1.187 235 M CA -0.991 54.306 55.300 -0.004 0.000 1.022 235 M CB 1.517 34.120 32.600 0.004 0.000 1.629 235 M HN 0.777 nan 8.290 nan 0.000 0.461 236 G N 0.202 108.984 108.800 -0.029 0.000 2.484 236 G HA2 0.365 4.324 3.960 -0.001 0.000 0.235 236 G HA3 0.365 4.324 3.960 -0.001 0.000 0.235 236 G C 0.861 175.744 174.900 -0.028 0.000 1.282 236 G CA 0.433 45.511 45.100 -0.035 0.000 0.857 236 G HN 1.138 nan 8.290 nan 0.000 0.571 237 G N -0.139 108.649 108.800 -0.020 0.000 2.225 237 G HA2 0.147 4.106 3.960 -0.001 0.000 0.254 237 G HA3 0.147 4.106 3.960 -0.001 0.000 0.254 237 G C 0.630 175.528 174.900 -0.003 0.000 0.988 237 G CA 1.028 46.120 45.100 -0.014 0.000 0.625 237 G HN 1.946 nan 8.290 nan 0.000 0.527 238 A N -0.562 122.260 122.820 0.002 0.000 2.373 238 A HA 0.973 5.292 4.320 -0.001 0.000 0.291 238 A C 1.163 178.752 177.584 0.009 0.000 1.171 238 A CA 0.966 53.009 52.037 0.009 0.000 0.922 238 A CB 0.958 19.969 19.000 0.017 0.000 1.400 238 A HN 1.491 nan 8.150 nan 0.000 0.474 239 S N -1.070 114.636 115.700 0.011 0.000 2.967 239 S HA 0.547 5.016 4.470 -0.001 0.000 0.167 239 S C 1.162 175.769 174.600 0.010 0.000 0.696 239 S CA 0.524 58.730 58.200 0.010 0.000 0.874 239 S CB -1.456 61.750 63.200 0.009 0.000 0.718 239 S HN 2.117 nan 8.310 nan 0.000 0.634 240 V N 3.196 123.117 119.914 0.012 0.000 2.832 240 V HA 0.132 4.251 4.120 -0.001 0.000 0.299 240 V C 0.249 176.350 176.094 0.011 0.000 1.201 240 V CA 0.342 62.649 62.300 0.012 0.000 1.325 240 V CB -0.962 30.871 31.823 0.017 0.000 0.871 240 V HN 0.585 nan 8.190 nan 0.000 0.509 241 N N 3.390 122.092 118.700 0.002 0.000 2.447 241 N HA 0.406 5.145 4.740 -0.001 0.000 0.263 241 N C 0.849 176.356 175.510 -0.004 0.000 1.226 241 N CA 0.652 53.698 53.050 -0.006 0.000 0.906 241 N CB 0.498 38.972 38.487 -0.022 0.000 1.060 241 N HN 0.835 nan 8.380 nan 0.000 0.468 242 R N -0.696 119.813 120.500 0.015 0.000 2.494 242 R HA 0.144 4.483 4.340 -0.001 0.000 0.400 242 R C -0.461 175.926 176.300 0.145 0.000 0.856 242 R CA -0.502 55.636 56.100 0.064 0.000 1.112 242 R CB -0.366 30.009 30.300 0.124 0.000 1.697 242 R HN 0.259 nan 8.270 nan 0.000 0.544 243 S N 1.320 117.064 115.700 0.074 0.000 2.416 243 S HA 0.194 4.664 4.470 -0.001 0.000 0.302 243 S C -0.598 174.059 174.600 0.096 0.000 1.120 243 S CA -0.542 57.730 58.200 0.119 0.000 1.067 243 S CB -0.094 63.139 63.200 0.055 0.000 1.057 243 S HN 0.402 nan 8.310 nan 0.000 0.518 244 H N 4.039 123.117 119.070 0.014 0.000 2.732 244 H HA 0.571 5.127 4.556 -0.001 0.000 0.351 244 H C 0.923 176.251 175.328 -0.000 0.000 1.090 244 H CA 0.022 56.075 56.048 0.009 0.000 1.431 244 H CB 0.544 30.320 29.762 0.023 0.000 1.447 244 H HN 0.772 nan 8.280 nan 0.000 0.582 245 R N 2.343 122.880 120.500 0.061 0.000 2.829 245 R HA 0.485 4.824 4.340 -0.001 0.000 0.267 245 R C -3.362 172.888 176.300 -0.083 0.000 1.051 245 R CA -2.025 54.072 56.100 -0.005 0.000 0.927 245 R CB 0.804 31.093 30.300 -0.018 0.000 1.292 245 R HN 0.372 nan 8.270 nan 0.000 0.445 246 P HA 0.120 nan 4.420 nan 0.000 0.276 246 P C -0.508 176.708 177.300 -0.139 0.000 1.252 246 P CA -0.136 62.815 63.100 -0.249 0.000 0.802 246 P CB 0.446 31.905 31.700 -0.401 0.000 1.035 247 T N 0.413 114.896 114.554 -0.118 0.000 2.871 247 T HA 0.300 4.650 4.350 -0.001 0.000 0.296 247 T C 1.396 176.054 174.700 -0.069 0.000 0.998 247 T CA 1.327 63.380 62.100 -0.077 0.000 1.162 247 T CB -0.842 67.992 68.868 -0.056 0.000 0.947 247 T HN 0.845 nan 8.240 nan 0.000 0.536 248 G N 2.124 110.886 108.800 -0.063 0.000 2.162 248 G HA2 0.010 3.969 3.960 -0.001 0.000 0.260 248 G HA3 0.010 3.969 3.960 -0.001 0.000 0.260 248 G C 0.868 175.725 174.900 -0.072 0.000 0.976 248 G CA 0.205 45.268 45.100 -0.062 0.000 0.655 248 G HN 2.022 nan 8.290 nan 0.000 0.533 249 G N -1.871 106.883 108.800 -0.077 0.000 2.141 249 G HA2 0.316 4.276 3.960 -0.001 0.000 0.164 249 G HA3 0.316 4.276 3.960 -0.001 0.000 0.164 249 G C 0.806 175.650 174.900 -0.093 0.000 1.009 249 G CA 0.954 46.005 45.100 -0.083 0.000 0.677 249 G HN 2.134 nan 8.290 nan 0.000 0.508 250 A N -0.354 122.412 122.820 -0.089 0.000 2.296 250 A HA 0.866 5.185 4.320 -0.001 0.000 0.276 250 A C 1.087 178.628 177.584 -0.071 0.000 1.356 250 A CA 0.495 52.480 52.037 -0.086 0.000 0.825 250 A CB 0.207 19.162 19.000 -0.076 0.000 1.308 250 A HN 1.815 nan 8.150 nan 0.000 0.515 251 G N -2.375 106.396 108.800 -0.049 0.000 2.415 251 G HA2 0.479 4.438 3.960 -0.001 0.000 0.327 251 G HA3 0.479 4.438 3.960 -0.001 0.000 0.327 251 G C 0.238 175.152 174.900 0.024 0.000 1.182 251 G CA -0.015 45.074 45.100 -0.018 0.000 0.924 251 G HN 0.691 nan 8.290 nan 0.000 0.470 252 V N 2.598 122.538 119.914 0.044 0.000 2.951 252 V HA 0.040 4.160 4.120 -0.001 0.000 0.255 252 V C 2.691 178.866 176.094 0.135 0.000 1.088 252 V CA 1.797 64.157 62.300 0.100 0.000 1.109 252 V CB -0.551 31.323 31.823 0.086 0.000 0.724 252 V HN 0.748 nan 8.190 nan 0.000 0.471 253 G N 0.464 109.318 108.800 0.090 0.000 2.434 253 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.214 253 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.214 253 G C 1.783 176.731 174.900 0.079 0.000 1.202 253 G CA 1.080 46.227 45.100 0.078 0.000 0.788 253 G HN 0.561 nan 8.290 nan 0.000 0.539 254 A N 0.606 123.471 122.820 0.075 0.000 1.859 254 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 254 A C 2.118 179.751 177.584 0.083 0.000 1.198 254 A CA 2.353 54.434 52.037 0.073 0.000 0.629 254 A CB -1.166 17.883 19.000 0.081 0.000 0.830 254 A HN 0.579 nan 8.150 nan 0.000 0.446 255 H N -0.490 118.596 119.070 0.028 0.000 2.289 255 H HA -0.144 4.412 4.556 -0.001 0.000 0.294 255 H C 1.858 177.207 175.328 0.035 0.000 1.095 255 H CA 2.498 58.564 56.048 0.029 0.000 1.256 255 H CB -0.225 29.553 29.762 0.025 0.000 1.359 255 H HN 0.149 nan 8.280 nan 0.000 0.487 256 V N 0.590 120.566 119.914 0.104 0.000 2.270 256 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 256 V C 2.793 178.895 176.094 0.012 0.000 1.043 256 V CA 1.603 63.928 62.300 0.042 0.000 1.014 256 V CB -1.384 30.502 31.823 0.104 0.000 0.645 256 V HN 0.707 nan 8.190 nan 0.000 0.447 257 A N -0.272 122.575 122.820 0.045 0.000 1.903 257 A HA -0.381 3.938 4.320 -0.001 0.000 0.219 257 A C 2.192 179.820 177.584 0.074 0.000 1.191 257 A CA 2.665 54.739 52.037 0.060 0.000 0.638 257 A CB -0.725 18.302 19.000 0.044 0.000 0.823 257 A HN 0.547 nan 8.150 nan 0.000 0.451 258 Q N -0.131 119.682 119.800 0.021 0.000 2.045 258 Q HA -0.155 4.184 4.340 -0.001 0.000 0.206 258 Q C 2.147 178.174 176.000 0.045 0.000 0.991 258 Q CA 2.675 58.499 55.803 0.035 0.000 0.851 258 Q CB -0.953 27.768 28.738 -0.029 0.000 0.911 258 Q HN 0.729 nan 8.270 nan 0.000 0.418 259 V N -0.678 119.184 119.914 -0.087 0.000 2.392 259 V HA -0.200 3.920 4.120 -0.001 0.000 0.249 259 V C 1.854 177.903 176.094 -0.075 0.000 1.059 259 V CA 2.053 64.284 62.300 -0.115 0.000 1.051 259 V CB -0.366 31.332 31.823 -0.208 0.000 0.658 259 V HN 0.402 nan 8.190 nan 0.000 0.455 260 L N -0.834 120.369 121.223 -0.035 0.000 2.341 260 L HA 0.060 4.400 4.340 -0.001 0.000 0.214 260 L C 2.407 179.290 176.870 0.021 0.000 1.115 260 L CA 1.392 56.201 54.840 -0.051 0.000 0.820 260 L CB -0.755 41.286 42.059 -0.029 0.000 0.944 260 L HN 0.600 nan 8.230 nan 0.000 0.452 261 W N 2.014 123.275 121.300 -0.065 0.000 2.333 261 W HA -0.228 4.432 4.660 -0.001 0.000 0.316 261 W C 1.758 178.246 176.519 -0.052 0.000 1.215 261 W CA 1.883 59.201 57.345 -0.044 0.000 1.278 261 W CB -0.114 29.325 29.460 -0.035 0.000 1.154 261 W HN 0.247 nan 8.180 nan 0.000 0.486 262 D N 0.237 120.672 120.400 0.058 0.000 2.103 262 D HA -0.255 4.384 4.640 -0.001 0.000 0.190 262 D C 1.809 178.016 176.300 -0.154 0.000 0.997 262 D CA 1.732 55.702 54.000 -0.050 0.000 0.833 262 D CB -1.003 39.810 40.800 0.020 0.000 0.961 262 D HN 0.280 nan 8.370 nan 0.000 0.447 263 N N 0.590 119.204 118.700 -0.144 0.000 2.149 263 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 263 N C 1.762 177.162 175.510 -0.183 0.000 1.019 263 N CA 1.142 54.092 53.050 -0.168 0.000 0.857 263 N CB -0.003 38.358 38.487 -0.211 0.000 0.997 263 N HN 0.118 nan 8.380 nan 0.000 0.426 264 A N 0.962 123.653 122.820 -0.215 0.000 1.897 264 A HA -0.030 4.289 4.320 -0.001 0.000 0.215 264 A C 2.544 179.963 177.584 -0.275 0.000 1.181 264 A CA 0.888 52.795 52.037 -0.216 0.000 0.620 264 A CB -0.685 18.202 19.000 -0.189 0.000 0.821 264 A HN 0.076 nan 8.150 nan 0.000 0.443 265 V N 0.514 120.174 119.914 -0.424 0.000 2.332 265 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 265 V C 3.195 179.160 176.094 -0.216 0.000 1.055 265 V CA 2.709 64.772 62.300 -0.394 0.000 1.038 265 V CB -1.257 30.242 31.823 -0.541 0.000 0.651 265 V HN 0.753 nan 8.190 nan 0.000 0.450 266 K N 0.144 120.439 120.400 -0.175 0.000 2.032 266 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 266 K C 1.670 178.215 176.600 -0.093 0.000 1.048 266 K CA 1.571 57.790 56.287 -0.113 0.000 0.927 266 K CB -0.477 31.963 32.500 -0.100 0.000 0.712 266 K HN 0.572 nan 8.250 nan 0.000 0.441 267 R N -1.745 118.696 120.500 -0.099 0.000 2.983 267 R HA 0.390 4.729 4.340 -0.001 0.000 0.241 267 R C 1.849 178.107 176.300 -0.070 0.000 1.202 267 R CA 0.416 56.473 56.100 -0.071 0.000 1.080 267 R CB -0.108 30.155 30.300 -0.061 0.000 1.019 267 R HN 0.362 nan 8.270 nan 0.000 0.527 268 G N -0.068 108.700 108.800 -0.052 0.000 3.448 268 G HA2 0.023 3.983 3.960 -0.001 0.000 0.261 268 G HA3 0.023 3.983 3.960 -0.001 0.000 0.261 268 G C -0.417 174.448 174.900 -0.057 0.000 1.173 268 G CA -0.300 44.770 45.100 -0.049 0.000 0.835 268 G HN 0.410 nan 8.290 nan 0.000 0.534 269 T N 0.764 115.268 114.554 -0.082 0.000 2.933 269 T HA 0.047 4.396 4.350 -0.001 0.000 0.306 269 T C -0.101 174.552 174.700 -0.077 0.000 1.045 269 T CA 0.101 62.154 62.100 -0.079 0.000 1.143 269 T CB 1.620 70.421 68.868 -0.111 0.000 1.003 269 T HN 0.191 nan 8.240 nan 0.000 0.540 270 D N 3.219 123.597 120.400 -0.036 0.000 2.500 270 D HA 0.184 4.824 4.640 -0.001 0.000 0.219 270 D C -0.185 176.115 176.300 0.001 0.000 1.137 270 D CA -0.459 53.533 54.000 -0.012 0.000 0.946 270 D CB -0.061 40.749 40.800 0.015 0.000 1.022 270 D HN 0.447 nan 8.370 nan 0.000 0.518 271 I N 3.396 123.952 120.570 -0.024 0.000 2.365 271 I HA 0.338 4.507 4.170 -0.001 0.000 0.291 271 I C 0.611 176.782 176.117 0.091 0.000 1.004 271 I CA -0.620 60.689 61.300 0.015 0.000 1.311 271 I CB 1.056 39.020 38.000 -0.061 0.000 1.401 271 I HN 0.019 nan 8.210 nan 0.000 0.491 272 R N 6.925 127.499 120.500 0.123 0.000 2.502 272 R HA 0.619 4.958 4.340 -0.001 0.000 0.300 272 R C -0.944 175.444 176.300 0.147 0.000 0.984 272 R CA -0.775 55.408 56.100 0.138 0.000 0.882 272 R CB 2.201 32.586 30.300 0.141 0.000 1.180 272 R HN 0.531 nan 8.270 nan 0.000 0.444 273 L N 1.678 122.993 121.223 0.153 0.000 2.472 273 L HA 0.359 4.698 4.340 -0.001 0.000 0.256 273 L C 0.510 177.445 176.870 0.110 0.000 1.111 273 L CA -1.038 53.883 54.840 0.135 0.000 0.800 273 L CB 0.474 42.616 42.059 0.138 0.000 1.286 273 L HN 0.706 nan 8.230 nan 0.000 0.479 274 N N 0.027 118.779 118.700 0.085 0.000 2.714 274 N HA -0.178 4.562 4.740 -0.001 0.000 0.252 274 N C -0.696 174.786 175.510 -0.046 0.000 1.014 274 N CA 0.643 53.699 53.050 0.010 0.000 0.735 274 N CB -1.188 37.303 38.487 0.006 0.000 0.924 274 N HN 0.525 nan 8.380 nan 0.000 0.540 275 S N 0.308 116.010 115.700 0.004 0.000 2.571 275 S HA 0.249 4.719 4.470 -0.001 0.000 0.238 275 S C -0.205 174.391 174.600 -0.007 0.000 1.153 275 S CA -0.734 57.467 58.200 0.001 0.000 1.141 275 S CB 2.085 65.324 63.200 0.065 0.000 1.133 275 S HN 0.300 nan 8.310 nan 0.000 0.464 276 R N 2.933 123.407 120.500 -0.043 0.000 2.295 276 R HA 0.490 4.830 4.340 -0.001 0.000 0.324 276 R C -0.843 175.436 176.300 -0.035 0.000 0.968 276 R CA -0.394 55.692 56.100 -0.022 0.000 0.837 276 R CB 0.893 31.172 30.300 -0.034 0.000 1.133 276 R HN 0.403 nan 8.270 nan 0.000 0.450 277 V N 6.136 126.042 119.914 -0.014 0.000 2.479 277 V HA 0.005 4.125 4.120 -0.001 0.000 0.281 277 V C 1.099 177.192 176.094 -0.001 0.000 1.031 277 V CA 0.183 62.470 62.300 -0.022 0.000 1.038 277 V CB 1.335 33.152 31.823 -0.010 0.000 0.981 277 V HN 0.735 nan 8.190 nan 0.000 0.478 278 V N 2.721 122.640 119.914 0.007 0.000 3.380 278 V HA 0.567 4.686 4.120 -0.001 0.000 0.307 278 V C 0.293 176.392 176.094 0.009 0.000 1.434 278 V CA -0.169 62.146 62.300 0.025 0.000 1.075 278 V CB -0.217 31.647 31.823 0.068 0.000 0.954 278 V HN 0.809 nan 8.190 nan 0.000 0.444 279 R N -0.093 120.404 120.500 -0.005 0.000 2.764 279 R HA 0.543 4.882 4.340 -0.001 0.000 0.250 279 R C -1.984 174.304 176.300 -0.020 0.000 1.122 279 R CA -0.484 55.606 56.100 -0.016 0.000 1.022 279 R CB 1.220 31.502 30.300 -0.030 0.000 1.266 279 R HN 0.272 nan 8.270 nan 0.000 0.454 280 I N 5.008 125.567 120.570 -0.018 0.000 2.396 280 I HA 0.309 4.478 4.170 -0.001 0.000 0.292 280 I C -0.077 176.028 176.117 -0.020 0.000 0.999 280 I CA -0.741 60.549 61.300 -0.018 0.000 1.310 280 I CB 1.256 39.245 38.000 -0.019 0.000 1.404 280 I HN 0.431 nan 8.210 nan 0.000 0.496 281 L N 6.315 127.528 121.223 -0.016 0.000 2.265 281 L HA 0.260 4.599 4.340 -0.001 0.000 0.288 281 L C -0.074 176.790 176.870 -0.010 0.000 1.058 281 L CA -0.760 54.072 54.840 -0.013 0.000 0.809 281 L CB 0.629 42.684 42.059 -0.007 0.000 1.179 281 L HN 0.586 nan 8.230 nan 0.000 0.429 282 E N 2.491 122.685 120.200 -0.011 0.000 2.238 282 E HA 0.011 4.361 4.350 -0.001 0.000 0.264 282 E C -0.162 176.437 176.600 -0.001 0.000 1.136 282 E CA -0.279 56.116 56.400 -0.009 0.000 0.929 282 E CB 0.224 29.917 29.700 -0.013 0.000 1.010 282 E HN 0.414 nan 8.360 nan 0.000 0.440 287 K N 0.129 120.536 120.400 0.012 0.000 2.118 287 K HA 0.879 5.198 4.320 -0.001 0.000 0.254 287 K C 0.214 176.815 176.600 0.002 0.000 0.961 287 K CA -0.626 55.672 56.287 0.019 0.000 0.876 287 K CB 1.769 34.306 32.500 0.062 0.000 1.077 287 K HN 0.824 nan 8.250 nan 0.000 0.440 288 V N 2.948 122.848 119.914 -0.024 0.000 2.439 288 V HA 0.117 4.236 4.120 -0.001 0.000 0.271 288 V C 1.544 177.639 176.094 0.003 0.000 1.040 288 V CA 0.587 62.868 62.300 -0.032 0.000 1.002 288 V CB 0.249 32.025 31.823 -0.080 0.000 1.000 288 V HN 1.091 nan 8.190 nan 0.000 0.477 289 T N 1.395 115.956 114.554 0.012 0.000 3.042 289 T HA 0.465 4.814 4.350 -0.001 0.000 0.245 289 T C 0.856 175.574 174.700 0.030 0.000 1.029 289 T CA 0.542 62.660 62.100 0.030 0.000 1.120 289 T CB 0.642 69.526 68.868 0.027 0.000 0.917 289 T HN 0.910 nan 8.240 nan 0.000 0.467 290 G N 0.032 108.842 108.800 0.016 0.000 2.635 290 G HA2 0.542 4.501 3.960 -0.001 0.000 0.194 290 G HA3 0.542 4.501 3.960 -0.001 0.000 0.194 290 G C -2.006 172.895 174.900 0.002 0.000 1.198 290 G CA 0.005 45.115 45.100 0.018 0.000 0.972 290 G HN 0.387 nan 8.290 nan 0.000 0.520 291 V N 0.213 120.124 119.914 -0.006 0.000 3.077 291 V HA 0.563 4.682 4.120 -0.001 0.000 0.299 291 V C -1.348 174.714 176.094 -0.054 0.000 1.276 291 V CA -0.723 61.560 62.300 -0.027 0.000 0.993 291 V CB 2.082 33.891 31.823 -0.024 0.000 1.076 291 V HN 0.730 nan 8.190 nan 0.000 0.434 292 L N 5.801 126.990 121.223 -0.056 0.000 2.262 292 L HA 0.607 4.947 4.340 -0.001 0.000 0.288 292 L C -0.875 175.939 176.870 -0.092 0.000 1.035 292 L CA -0.353 54.448 54.840 -0.065 0.000 0.820 292 L CB 1.561 43.597 42.059 -0.039 0.000 1.204 292 L HN 0.505 nan 8.230 nan 0.000 0.424 293 V N 5.054 124.821 119.914 -0.246 0.000 2.407 293 V HA 0.226 4.346 4.120 -0.001 0.000 0.278 293 V C 0.232 176.185 176.094 -0.235 0.000 1.037 293 V CA -0.753 61.329 62.300 -0.363 0.000 0.900 293 V CB 1.399 32.633 31.823 -0.981 0.000 0.983 293 V HN 0.556 nan 8.190 nan 0.000 0.459 294 K N 4.773 125.081 120.400 -0.153 0.000 2.229 294 K HA 0.381 4.700 4.320 -0.001 0.000 0.247 294 K C 0.378 176.841 176.600 -0.228 0.000 1.117 294 K CA -0.323 55.773 56.287 -0.318 0.000 1.036 294 K CB 0.309 32.575 32.500 -0.390 0.000 1.654 294 K HN 0.768 nan 8.250 nan 0.000 0.405 295 G N 2.487 111.234 108.800 -0.088 0.000 2.343 295 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.254 295 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.254 295 G C 0.575 175.343 174.900 -0.221 0.000 1.277 295 G CA -0.318 44.761 45.100 -0.034 0.000 0.909 295 G HN 0.809 nan 8.290 nan 0.000 0.502 296 E N 1.614 121.583 120.200 -0.384 0.000 2.086 296 E HA -0.258 4.092 4.350 -0.001 0.000 0.200 296 E C 1.190 177.356 176.600 -0.723 0.000 1.012 296 E CA 1.944 57.945 56.400 -0.665 0.000 0.812 296 E CB -0.090 29.002 29.700 -1.013 0.000 0.743 296 E HN 0.820 nan 8.360 nan 0.000 0.453 297 Y N -1.287 119.023 120.300 0.017 0.000 2.441 297 Y HA 0.050 4.600 4.550 -0.001 0.000 0.288 297 Y C 2.597 178.500 175.900 0.005 0.000 1.118 297 Y CA 0.765 58.875 58.100 0.016 0.000 1.215 297 Y CB -0.118 38.368 38.460 0.044 0.000 1.118 297 Y HN 0.112 nan 8.280 nan 0.000 0.547 298 T N -1.655 112.948 114.554 0.081 0.000 3.148 298 T HA 0.463 4.812 4.350 -0.001 0.000 0.253 298 T C 1.089 175.812 174.700 0.038 0.000 1.134 298 T CA 0.384 62.517 62.100 0.055 0.000 1.051 298 T CB -0.749 68.139 68.868 0.033 0.000 0.959 298 T HN 0.576 nan 8.240 nan 0.000 0.525 299 G N 0.535 109.325 108.800 -0.016 0.000 2.698 299 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.225 299 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.225 299 G C -0.703 174.194 174.900 -0.005 0.000 1.345 299 G CA -0.649 44.423 45.100 -0.047 0.000 0.871 299 G HN 0.448 nan 8.290 nan 0.000 0.540 300 Y N -0.099 120.256 120.300 0.092 0.000 2.299 300 Y HA 0.583 5.132 4.550 -0.001 0.000 0.335 300 Y C 0.888 176.920 175.900 0.220 0.000 1.287 300 Y CA 1.345 59.494 58.100 0.083 0.000 1.424 300 Y CB 1.142 39.615 38.460 0.023 0.000 1.326 300 Y HN 1.020 nan 8.280 nan 0.000 0.567 301 Y N -2.742 117.674 120.300 0.193 0.000 2.661 301 Y HA 0.573 5.123 4.550 -0.001 0.000 0.339 301 Y C -2.374 173.574 175.900 0.079 0.000 1.186 301 Y CA -1.654 56.508 58.100 0.104 0.000 1.137 301 Y CB 0.056 38.557 38.460 0.067 0.000 1.354 301 Y HN 0.291 nan 8.280 nan 0.000 0.469 302 V N 4.234 124.286 119.914 0.230 0.000 2.532 302 V HA 0.530 4.650 4.120 -0.001 0.000 0.295 302 V C -0.161 176.046 176.094 0.189 0.000 1.041 302 V CA -0.706 61.661 62.300 0.112 0.000 0.926 302 V CB 1.609 33.481 31.823 0.081 0.000 0.992 302 V HN 0.681 nan 8.190 nan 0.000 0.457 303 I N 3.995 124.627 120.570 0.102 0.000 2.410 303 I HA 0.478 4.647 4.170 -0.001 0.000 0.286 303 I C 0.320 176.480 176.117 0.072 0.000 1.009 303 I CA -0.587 60.785 61.300 0.121 0.000 1.111 303 I CB 1.540 39.606 38.000 0.110 0.000 1.262 303 I HN 0.708 nan 8.210 nan 0.000 0.443 304 K N 4.641 125.084 120.400 0.071 0.000 2.174 304 K HA 0.906 5.225 4.320 -0.001 0.000 0.275 304 K C -0.446 176.189 176.600 0.059 0.000 1.015 304 K CA -0.119 56.202 56.287 0.056 0.000 0.933 304 K CB 1.644 34.175 32.500 0.052 0.000 1.025 304 K HN 0.844 nan 8.250 nan 0.000 0.463 305 A N -0.254 122.599 122.820 0.056 0.000 2.588 305 A HA 0.740 5.059 4.320 -0.001 0.000 0.290 305 A C 0.613 178.243 177.584 0.077 0.000 1.136 305 A CA 0.428 52.503 52.037 0.064 0.000 0.681 305 A CB 0.571 19.604 19.000 0.055 0.000 1.282 305 A HN 0.976 nan 8.150 nan 0.000 0.421 306 D N -0.923 119.540 120.400 0.105 0.000 2.423 306 D HA 0.597 5.236 4.640 -0.001 0.000 0.212 306 D C 0.514 176.867 176.300 0.089 0.000 1.060 306 D CA 1.289 55.392 54.000 0.172 0.000 0.872 306 D CB 0.346 41.315 40.800 0.282 0.000 1.012 306 D HN 1.681 nan 8.370 nan 0.000 0.503 307 A N -0.453 122.395 122.820 0.047 0.000 2.475 307 A HA 0.687 5.006 4.320 -0.001 0.000 0.301 307 A C -1.298 176.307 177.584 0.035 0.000 1.059 307 A CA -0.381 51.645 52.037 -0.019 0.000 0.710 307 A CB 2.312 21.337 19.000 0.041 0.000 1.288 307 A HN 0.453 nan 8.150 nan 0.000 0.408 308 V N 2.491 122.436 119.914 0.051 0.000 2.378 308 V HA 0.352 4.472 4.120 -0.001 0.000 0.288 308 V C -0.345 175.817 176.094 0.114 0.000 1.016 308 V CA -0.485 61.848 62.300 0.055 0.000 0.840 308 V CB 1.512 33.344 31.823 0.015 0.000 0.994 308 V HN 0.687 nan 8.190 nan 0.000 0.431 309 V N 6.941 126.916 119.914 0.102 0.000 2.461 309 V HA 0.395 4.515 4.120 -0.001 0.000 0.275 309 V C 0.163 176.313 176.094 0.093 0.000 1.047 309 V CA -0.219 62.156 62.300 0.125 0.000 0.955 309 V CB 1.479 33.356 31.823 0.090 0.000 0.988 309 V HN 0.632 nan 8.190 nan 0.000 0.471 310 I N 4.666 125.291 120.570 0.091 0.000 2.297 310 I HA 0.509 4.678 4.170 -0.001 0.000 0.291 310 I C 0.598 176.763 176.117 0.079 0.000 1.033 310 I CA -0.074 61.268 61.300 0.069 0.000 1.253 310 I CB 1.356 39.385 38.000 0.049 0.000 1.396 310 I HN 0.695 nan 8.210 nan 0.000 0.476 311 A N 4.965 127.835 122.820 0.083 0.000 2.663 311 A HA 0.576 4.895 4.320 -0.001 0.000 0.273 311 A C 1.142 178.784 177.584 0.096 0.000 0.932 311 A CA -0.064 52.029 52.037 0.093 0.000 1.055 311 A CB 0.269 19.330 19.000 0.101 0.000 1.206 311 A HN 0.751 nan 8.150 nan 0.000 0.485 312 A N -0.409 122.465 122.820 0.090 0.000 2.235 312 A HA 0.474 4.793 4.320 -0.001 0.000 0.208 312 A C 1.600 179.248 177.584 0.107 0.000 1.172 312 A CA 1.226 53.324 52.037 0.101 0.000 0.786 312 A CB -0.817 18.239 19.000 0.093 0.000 0.804 312 A HN 2.247 nan 8.150 nan 0.000 0.479 313 G N -1.647 107.206 108.800 0.089 0.000 2.697 313 G HA2 0.168 4.127 3.960 -0.001 0.000 0.240 313 G HA3 0.168 4.127 3.960 -0.001 0.000 0.240 313 G C 0.551 175.471 174.900 0.033 0.000 1.346 313 G CA -0.237 44.901 45.100 0.064 0.000 0.887 313 G HN 1.377 nan 8.290 nan 0.000 0.569 314 G N -1.672 107.102 108.800 -0.044 0.000 2.535 314 G HA2 0.677 4.637 3.960 -0.001 0.000 0.282 314 G HA3 0.677 4.637 3.960 -0.001 0.000 0.282 314 G C 0.521 175.407 174.900 -0.023 0.000 1.350 314 G CA 0.366 45.401 45.100 -0.109 0.000 1.039 314 G HN 1.673 nan 8.290 nan 0.000 0.509 315 F N -1.360 118.523 119.950 -0.111 0.000 2.683 315 F HA 0.713 5.239 4.527 -0.001 0.000 0.306 315 F C 1.016 176.752 175.800 -0.107 0.000 1.102 315 F CA -0.854 57.084 58.000 -0.103 0.000 1.244 315 F CB -0.412 38.528 39.000 -0.099 0.000 1.029 315 F HN 0.441 nan 8.300 nan 0.000 0.545 316 A N 1.481 124.071 122.820 -0.383 0.000 2.507 316 A HA 0.399 4.718 4.320 -0.001 0.000 0.235 316 A C 1.360 178.885 177.584 -0.099 0.000 1.070 316 A CA 0.927 52.820 52.037 -0.239 0.000 0.768 316 A CB 0.194 19.071 19.000 -0.205 0.000 1.011 316 A HN 0.669 nan 8.150 nan 0.000 0.502 317 K N -0.786 119.581 120.400 -0.054 0.000 2.837 317 K HA -0.149 4.170 4.320 -0.001 0.000 0.389 317 K C 0.104 176.683 176.600 -0.036 0.000 0.540 317 K CA 1.365 57.625 56.287 -0.045 0.000 1.708 317 K CB -1.364 31.096 32.500 -0.067 0.000 0.933 317 K HN 0.816 nan 8.250 nan 0.000 0.448 318 N N 1.503 120.186 118.700 -0.028 0.000 2.555 318 N HA 0.135 4.874 4.740 -0.001 0.000 0.244 318 N C 0.320 175.812 175.510 -0.030 0.000 1.114 318 N CA 0.639 53.634 53.050 -0.092 0.000 0.963 318 N CB 0.495 38.883 38.487 -0.166 0.000 1.276 318 N HN 0.414 nan 8.380 nan 0.000 0.510 319 N N 2.493 121.179 118.700 -0.023 0.000 2.244 319 N HA -0.104 4.635 4.740 -0.001 0.000 0.183 319 N C 1.255 176.758 175.510 -0.012 0.000 1.016 319 N CA 0.956 54.006 53.050 0.000 0.000 0.866 319 N CB 0.249 38.743 38.487 0.012 0.000 0.980 319 N HN 0.529 nan 8.380 nan 0.000 0.430 320 E N 0.299 120.473 120.200 -0.043 0.000 2.035 320 E HA -0.317 4.032 4.350 -0.001 0.000 0.204 320 E C 2.046 178.618 176.600 -0.047 0.000 1.025 320 E CA 1.408 57.777 56.400 -0.052 0.000 0.835 320 E CB -0.133 29.521 29.700 -0.076 0.000 0.764 320 E HN 0.364 nan 8.360 nan 0.000 0.457 321 R N 0.372 120.834 120.500 -0.064 0.000 2.073 321 R HA -0.121 4.219 4.340 -0.001 0.000 0.234 321 R C 2.316 178.703 176.300 0.145 0.000 1.134 321 R CA 1.399 57.483 56.100 -0.026 0.000 0.952 321 R CB -0.320 29.897 30.300 -0.138 0.000 0.850 321 R HN 0.020 nan 8.270 nan 0.000 0.433 322 V N 1.211 121.251 119.914 0.210 0.000 2.358 322 V HA -0.186 3.933 4.120 -0.001 0.000 0.246 322 V C 2.789 178.969 176.094 0.142 0.000 1.047 322 V CA 2.190 64.647 62.300 0.261 0.000 1.035 322 V CB -0.747 31.160 31.823 0.141 0.000 0.658 322 V HN 0.722 nan 8.190 nan 0.000 0.452 323 S N 0.290 116.019 115.700 0.048 0.000 2.400 323 S HA -0.270 4.199 4.470 -0.001 0.000 0.232 323 S C 2.198 176.797 174.600 -0.003 0.000 1.025 323 S CA 2.340 60.536 58.200 -0.005 0.000 0.993 323 S CB -0.612 62.572 63.200 -0.026 0.000 0.808 323 S HN 0.586 nan 8.310 nan 0.000 0.478 324 K N -0.044 120.352 120.400 -0.007 0.000 2.113 324 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 324 K C 1.711 178.189 176.600 -0.203 0.000 1.047 324 K CA 1.909 58.119 56.287 -0.128 0.000 0.928 324 K CB -1.113 31.251 32.500 -0.225 0.000 0.716 324 K HN 0.769 nan 8.250 nan 0.000 0.446 325 Y N -0.971 119.300 120.300 -0.049 0.000 2.462 325 Y HA 0.267 4.817 4.550 0.000 0.000 0.253 325 Y C 0.547 176.412 175.900 -0.058 0.000 1.095 325 Y CA -0.422 57.646 58.100 -0.053 0.000 1.283 325 Y CB 1.077 39.518 38.460 -0.032 0.000 1.138 325 Y HN 0.367 nan 8.280 nan 0.000 0.522 326 D N -0.071 120.391 120.400 0.103 0.000 2.752 326 D HA 0.160 4.800 4.640 -0.001 0.000 0.242 326 D C -2.703 173.568 176.300 -0.048 0.000 1.295 326 D CA -1.809 52.200 54.000 0.015 0.000 0.846 326 D CB 1.109 41.919 40.800 0.016 0.000 1.454 326 D HN -0.113 nan 8.370 nan 0.000 0.535 327 P HA -0.008 nan 4.420 nan 0.000 0.251 327 P C 1.077 178.309 177.300 -0.114 0.000 1.251 327 P CA 0.509 63.563 63.100 -0.075 0.000 0.763 327 P CB -0.156 31.511 31.700 -0.055 0.000 1.067 328 K N 0.559 120.862 120.400 -0.161 0.000 2.103 328 K HA -0.033 4.287 4.320 -0.001 0.000 0.204 328 K C 1.999 178.289 176.600 -0.515 0.000 1.052 328 K CA 1.067 57.216 56.287 -0.230 0.000 0.945 328 K CB -1.504 30.876 32.500 -0.199 0.000 0.722 328 K HN 0.214 nan 8.250 nan 0.000 0.443 329 L N 0.841 121.675 121.223 -0.649 0.000 2.376 329 L HA 0.063 4.402 4.340 -0.001 0.000 0.219 329 L C 1.902 178.554 176.870 -0.365 0.000 1.133 329 L CA 0.389 54.679 54.840 -0.916 0.000 0.816 329 L CB -1.188 40.586 42.059 -0.475 0.000 0.933 329 L HN 0.445 nan 8.230 nan 0.000 0.449 330 K N 1.054 121.349 120.400 -0.175 0.000 2.550 330 K HA 0.276 4.596 4.320 -0.001 0.000 0.280 330 K C 1.356 177.992 176.600 0.059 0.000 0.987 330 K CA 0.603 56.866 56.287 -0.039 0.000 1.048 330 K CB -0.751 31.734 32.500 -0.024 0.000 0.879 330 K HN 0.476 nan 8.250 nan 0.000 0.491 331 G N 0.850 109.707 108.800 0.094 0.000 2.245 331 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.264 331 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.264 331 G C 0.565 175.594 174.900 0.216 0.000 0.985 331 G CA 0.398 45.578 45.100 0.134 0.000 0.625 331 G HN 0.773 nan 8.290 nan 0.000 0.536 332 F N 1.464 121.389 119.950 -0.042 0.000 2.532 332 F HA 0.449 4.975 4.527 -0.002 0.000 0.323 332 F C 1.248 176.982 175.800 -0.109 0.000 1.234 332 F CA 0.433 58.389 58.000 -0.073 0.000 1.323 332 F CB 0.458 39.413 39.000 -0.075 0.000 1.183 332 F HN 0.420 nan 8.300 nan 0.000 0.589 333 K N 0.925 121.272 120.400 -0.088 0.000 2.139 333 K HA 0.847 5.166 4.320 -0.001 0.000 0.243 333 K C -0.843 175.587 176.600 -0.283 0.000 0.983 333 K CA -0.286 55.859 56.287 -0.238 0.000 0.890 333 K CB 1.219 33.492 32.500 -0.379 0.000 1.090 333 K HN 0.840 nan 8.250 nan 0.000 0.445 334 A N -0.074 122.588 122.820 -0.263 0.000 2.354 334 A HA 0.656 4.976 4.320 -0.001 0.000 0.321 334 A C 0.927 178.401 177.584 -0.184 0.000 1.125 334 A CA 0.324 52.258 52.037 -0.172 0.000 0.799 334 A CB 1.142 20.100 19.000 -0.071 0.000 1.293 334 A HN 1.270 nan 8.150 nan 0.000 0.452 335 T N -1.382 113.152 114.554 -0.034 0.000 3.069 335 T HA 0.155 4.504 4.350 -0.001 0.000 0.252 335 T C 0.381 175.137 174.700 0.093 0.000 1.053 335 T CA -0.006 62.157 62.100 0.104 0.000 0.964 335 T CB -0.511 68.509 68.868 0.254 0.000 1.005 335 T HN 0.440 nan 8.240 nan 0.000 0.532 336 N N 1.969 120.695 118.700 0.044 0.000 2.413 336 N HA 0.358 5.097 4.740 -0.001 0.000 0.266 336 N C 0.118 175.689 175.510 0.101 0.000 1.238 336 N CA -0.609 52.481 53.050 0.067 0.000 0.972 336 N CB 0.573 39.057 38.487 -0.005 0.000 1.210 336 N HN 0.731 nan 8.380 nan 0.000 0.547 337 H N -1.898 117.193 119.070 0.036 0.000 2.548 337 H HA 0.304 4.860 4.556 -0.000 0.000 0.366 337 H C -1.793 173.584 175.328 0.080 0.000 1.433 337 H CA -1.190 54.892 56.048 0.058 0.000 1.443 337 H CB -0.091 29.741 29.762 0.116 0.000 1.594 337 H HN 0.356 nan 8.280 nan 0.000 0.608 338 P HA -0.044 nan 4.420 nan 0.000 0.223 338 P C 1.424 178.623 177.300 -0.169 0.000 1.151 338 P CA 1.707 64.817 63.100 0.016 0.000 0.787 338 P CB -0.216 31.660 31.700 0.292 0.000 0.788 339 G N 0.398 108.834 108.800 -0.607 0.000 2.511 339 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.217 339 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.217 339 G C 1.003 175.786 174.900 -0.195 0.000 1.133 339 G CA 0.366 45.308 45.100 -0.262 0.000 0.792 339 G HN 0.388 nan 8.290 nan 0.000 0.539 340 A N 1.439 124.031 122.820 -0.380 0.000 3.076 340 A HA 0.414 4.733 4.320 -0.001 0.000 0.269 340 A C 1.629 179.200 177.584 -0.022 0.000 1.916 340 A CA 0.987 52.961 52.037 -0.105 0.000 1.492 340 A CB -0.833 18.092 19.000 -0.124 0.000 1.000 340 A HN 0.373 nan 8.150 nan 0.000 0.615 341 T N -3.686 110.899 114.554 0.051 0.000 3.040 341 T HA 0.461 4.811 4.350 -0.001 0.000 0.266 341 T C 1.242 175.970 174.700 0.046 0.000 1.005 341 T CA 0.819 62.928 62.100 0.014 0.000 0.906 341 T CB 0.440 69.318 68.868 0.016 0.000 1.082 341 T HN 1.727 nan 8.240 nan 0.000 0.531 342 G N 1.493 110.374 108.800 0.136 0.000 2.184 342 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.206 342 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.206 342 G C 0.533 175.509 174.900 0.127 0.000 0.995 342 G CA 0.229 45.406 45.100 0.128 0.000 0.651 342 G HN 0.403 nan 8.290 nan 0.000 0.511 343 D N 0.930 121.441 120.400 0.186 0.000 2.248 343 D HA -0.196 4.443 4.640 -0.001 0.000 0.189 343 D C 2.498 178.857 176.300 0.098 0.000 1.011 343 D CA 2.431 56.526 54.000 0.158 0.000 0.868 343 D CB -0.957 39.929 40.800 0.143 0.000 0.931 343 D HN 0.690 nan 8.370 nan 0.000 0.449 344 G N 1.174 110.030 108.800 0.094 0.000 2.679 344 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 344 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 344 G C 1.755 176.688 174.900 0.055 0.000 1.267 344 G CA 1.068 46.212 45.100 0.073 0.000 0.799 344 G HN 0.287 nan 8.290 nan 0.000 0.606 345 L N 0.526 121.783 121.223 0.056 0.000 1.976 345 L HA -0.224 4.116 4.340 -0.001 0.000 0.223 345 L C 2.795 179.675 176.870 0.017 0.000 1.081 345 L CA 2.207 57.065 54.840 0.030 0.000 0.784 345 L CB -0.835 41.229 42.059 0.008 0.000 0.896 345 L HN 0.265 nan 8.230 nan 0.000 0.438 346 D N -0.387 120.027 120.400 0.024 0.000 2.154 346 D HA -0.204 4.436 4.640 -0.001 0.000 0.190 346 D C 2.199 178.511 176.300 0.020 0.000 1.003 346 D CA 1.344 55.359 54.000 0.025 0.000 0.849 346 D CB -0.630 40.203 40.800 0.056 0.000 0.942 346 D HN 0.154 nan 8.370 nan 0.000 0.446 347 V N 1.314 121.243 119.914 0.026 0.000 2.287 347 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 347 V C 2.532 178.628 176.094 0.004 0.000 1.053 347 V CA 2.119 64.428 62.300 0.015 0.000 1.027 347 V CB -0.826 31.009 31.823 0.021 0.000 0.646 347 V HN 0.260 nan 8.190 nan 0.000 0.447 348 A N -0.536 122.288 122.820 0.007 0.000 1.877 348 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 348 A C 2.189 179.767 177.584 -0.010 0.000 1.186 348 A CA 2.006 54.041 52.037 -0.004 0.000 0.620 348 A CB -0.605 18.396 19.000 0.002 0.000 0.822 348 A HN 0.507 nan 8.150 nan 0.000 0.443 349 L N -1.018 120.201 121.223 -0.007 0.000 2.012 349 L HA -0.295 4.044 4.340 -0.001 0.000 0.210 349 L C 3.396 180.259 176.870 -0.013 0.000 1.073 349 L CA 1.924 56.758 54.840 -0.011 0.000 0.748 349 L CB -1.115 40.937 42.059 -0.011 0.000 0.891 349 L HN 0.636 nan 8.230 nan 0.000 0.431 350 Q N 0.097 119.891 119.800 -0.010 0.000 2.181 350 Q HA -0.169 4.171 4.340 -0.001 0.000 0.205 350 Q C 2.257 178.247 176.000 -0.017 0.000 0.980 350 Q CA 1.861 57.656 55.803 -0.013 0.000 0.862 350 Q CB -1.097 27.634 28.738 -0.011 0.000 0.905 350 Q HN 0.638 nan 8.270 nan 0.000 0.429 351 A N -0.803 122.006 122.820 -0.018 0.000 2.209 351 A HA 0.428 4.748 4.320 -0.001 0.000 0.212 351 A C 2.024 179.592 177.584 -0.026 0.000 1.158 351 A CA 1.256 53.279 52.037 -0.024 0.000 0.742 351 A CB -0.537 18.446 19.000 -0.029 0.000 0.790 351 A HN 1.885 nan 8.150 nan 0.000 0.472 352 G N -1.961 106.826 108.800 -0.023 0.000 2.165 352 G HA2 0.157 4.117 3.960 -0.001 0.000 0.226 352 G HA3 0.157 4.117 3.960 -0.001 0.000 0.226 352 G C 0.311 175.196 174.900 -0.025 0.000 1.035 352 G CA 0.294 45.381 45.100 -0.022 0.000 0.744 352 G HN 1.480 nan 8.290 nan 0.000 0.501 353 A N -0.455 122.350 122.820 -0.025 0.000 2.313 353 A HA 0.917 5.237 4.320 -0.001 0.000 0.261 353 A C 0.919 178.491 177.584 -0.020 0.000 1.090 353 A CA 0.726 52.746 52.037 -0.028 0.000 0.807 353 A CB 0.708 19.692 19.000 -0.027 0.000 1.055 353 A HN 2.137 nan 8.150 nan 0.000 0.492 354 A N 0.492 123.300 122.820 -0.020 0.000 2.310 354 A HA 0.684 5.003 4.320 -0.001 0.000 0.299 354 A C 0.569 178.148 177.584 -0.008 0.000 1.147 354 A CA 0.232 52.262 52.037 -0.013 0.000 0.818 354 A CB 0.119 19.111 19.000 -0.015 0.000 1.096 354 A HN 1.386 nan 8.150 nan 0.000 0.495 355 T N -0.375 114.179 114.554 0.000 0.000 2.807 355 T HA 0.910 5.259 4.350 -0.001 0.000 0.277 355 T C -0.291 174.418 174.700 0.015 0.000 1.006 355 T CA -0.895 61.209 62.100 0.007 0.000 1.006 355 T CB 1.380 70.255 68.868 0.012 0.000 1.274 355 T HN 1.177 nan 8.240 nan 0.000 0.569 356 R N -1.474 119.041 120.500 0.025 0.000 2.728 356 R HA 0.434 4.773 4.340 -0.001 0.000 0.274 356 R C -1.731 174.605 176.300 0.059 0.000 1.032 356 R CA -0.843 55.280 56.100 0.039 0.000 0.866 356 R CB -0.074 30.249 30.300 0.038 0.000 1.263 356 R HN 0.543 nan 8.270 nan 0.000 0.475 357 D N 1.025 121.479 120.400 0.091 0.000 2.702 357 D HA -0.200 4.439 4.640 -0.001 0.000 0.233 357 D C 0.865 177.193 176.300 0.047 0.000 1.164 357 D CA 1.028 55.121 54.000 0.155 0.000 0.638 357 D CB -0.604 40.380 40.800 0.306 0.000 1.041 357 D HN 0.559 nan 8.370 nan 0.000 0.422 358 L N 0.330 121.524 121.223 -0.049 0.000 2.093 358 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 358 L C 2.793 179.343 176.870 -0.533 0.000 1.085 358 L CA 1.466 56.176 54.840 -0.215 0.000 0.755 358 L CB -0.253 41.704 42.059 -0.170 0.000 0.904 358 L HN 0.236 nan 8.230 nan 0.000 0.435 359 Q N 0.056 119.604 119.800 -0.420 0.000 2.500 359 Q HA -0.191 4.148 4.340 -0.001 0.000 0.213 359 Q C -0.193 175.647 176.000 -0.267 0.000 0.974 359 Q CA 0.930 56.550 55.803 -0.304 0.000 0.918 359 Q CB -0.485 28.177 28.738 -0.126 0.000 0.980 359 Q HN 0.458 nan 8.270 nan 0.000 0.505 360 Y N 1.159 121.424 120.300 -0.059 0.000 2.595 360 Y HA 0.393 4.943 4.550 -0.000 0.000 0.347 360 Y C 0.035 175.897 175.900 -0.063 0.000 1.025 360 Y CA -0.615 57.465 58.100 -0.032 0.000 1.295 360 Y CB 0.540 38.997 38.460 -0.005 0.000 1.147 360 Y HN -0.023 nan 8.280 nan 0.000 0.515 361 I N 3.854 124.462 120.570 0.064 0.000 2.354 361 I HA 0.172 4.341 4.170 -0.001 0.000 0.286 361 I C -0.353 175.775 176.117 0.019 0.000 1.007 361 I CA -0.696 60.584 61.300 -0.033 0.000 1.167 361 I CB 1.519 39.483 38.000 -0.059 0.000 1.320 361 I HN 0.503 nan 8.210 nan 0.000 0.458 362 Q N 5.569 125.393 119.800 0.039 0.000 2.294 362 Q HA 0.575 4.914 4.340 -0.001 0.000 0.257 362 Q C -0.691 175.384 176.000 0.124 0.000 0.955 362 Q CA -0.504 55.352 55.803 0.088 0.000 0.936 362 Q CB 1.412 30.227 28.738 0.127 0.000 1.188 362 Q HN 0.787 nan 8.270 nan 0.000 0.420 363 A N 4.438 127.314 122.820 0.094 0.000 2.305 363 A HA 0.291 4.610 4.320 -0.001 0.000 0.322 363 A C -1.136 176.483 177.584 0.059 0.000 1.187 363 A CA -0.600 51.512 52.037 0.125 0.000 0.825 363 A CB 0.805 19.892 19.000 0.147 0.000 1.164 363 A HN 0.868 nan 8.150 nan 0.000 0.498 364 H N 4.450 123.482 119.070 -0.063 0.000 2.668 364 H HA 0.244 4.800 4.556 -0.001 0.000 0.303 364 H C -1.749 173.529 175.328 -0.084 0.000 1.074 364 H CA -1.625 54.296 56.048 -0.212 0.000 1.406 364 H CB 1.801 31.285 29.762 -0.463 0.000 1.442 364 H HN 0.430 nan 8.280 nan 0.000 0.482 365 P HA -0.063 nan 4.420 nan 0.000 0.225 365 P C 0.339 177.711 177.300 0.119 0.000 1.156 365 P CA 0.656 63.789 63.100 0.055 0.000 0.787 365 P CB 0.309 31.992 31.700 -0.029 0.000 0.802 366 T N -3.366 111.347 114.554 0.264 0.000 3.427 366 T HA 0.306 4.655 4.350 -0.001 0.000 0.306 366 T C -0.581 174.128 174.700 0.015 0.000 1.733 366 T CA -0.873 61.294 62.100 0.111 0.000 1.599 366 T CB -0.921 67.987 68.868 0.066 0.000 0.964 366 T HN -0.038 nan 8.240 nan 0.000 0.701 367 Y N 1.858 122.087 120.300 -0.118 0.000 2.403 367 Y HA 0.658 5.208 4.550 -0.001 0.000 0.323 367 Y C 0.024 175.823 175.900 -0.169 0.000 1.226 367 Y CA -0.915 57.079 58.100 -0.177 0.000 1.235 367 Y CB 1.695 40.071 38.460 -0.140 0.000 1.248 367 Y HN 0.456 nan 8.280 nan 0.000 0.489 368 S N 5.605 120.824 115.700 -0.801 0.000 2.437 368 S HA 0.421 4.890 4.470 -0.001 0.000 0.305 368 S C -2.157 171.988 174.600 -0.758 0.000 1.109 368 S CA -1.740 56.114 58.200 -0.576 0.000 1.099 368 S CB 1.353 64.294 63.200 -0.432 0.000 1.004 368 S HN 0.643 nan 8.310 nan 0.000 0.475 369 P HA -0.075 nan 4.420 nan 0.000 0.214 369 P C 1.486 178.680 177.300 -0.177 0.000 1.163 369 P CA 1.899 64.906 63.100 -0.156 0.000 0.883 369 P CB -0.013 31.645 31.700 -0.070 0.000 0.788 370 A N -0.313 122.411 122.820 -0.161 0.000 1.883 370 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 370 A C 2.474 179.977 177.584 -0.135 0.000 1.186 370 A CA 2.251 54.221 52.037 -0.113 0.000 0.624 370 A CB -1.881 17.072 19.000 -0.078 0.000 0.822 370 A HN 0.315 nan 8.150 nan 0.000 0.444 371 G N -2.062 106.624 108.800 -0.191 0.000 2.623 371 G HA2 0.325 4.284 3.960 -0.001 0.000 0.214 371 G HA3 0.325 4.284 3.960 -0.001 0.000 0.214 371 G C 1.243 176.001 174.900 -0.236 0.000 1.138 371 G CA 0.624 45.624 45.100 -0.168 0.000 0.794 371 G HN 1.706 nan 8.290 nan 0.000 0.535 372 G N -1.009 107.570 108.800 -0.369 0.000 2.198 372 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.260 372 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.260 372 G C 0.195 174.927 174.900 -0.279 0.000 1.025 372 G CA 0.762 45.691 45.100 -0.284 0.000 0.769 372 G HN 1.557 nan 8.290 nan 0.000 0.507 373 V N -3.684 115.952 119.914 -0.464 0.000 3.007 373 V HA 0.840 4.960 4.120 -0.001 0.000 0.311 373 V C 0.631 176.534 176.094 -0.319 0.000 1.120 373 V CA -1.013 61.135 62.300 -0.254 0.000 0.980 373 V CB 1.935 33.682 31.823 -0.125 0.000 1.033 373 V HN 0.500 nan 8.190 nan 0.000 0.429 374 M N 3.073 122.625 119.600 -0.080 0.000 2.219 374 M HA 0.516 4.995 4.480 -0.001 0.000 0.307 374 M C -0.509 175.623 176.300 -0.281 0.000 1.116 374 M CA 0.026 55.231 55.300 -0.159 0.000 1.181 374 M CB 0.882 33.382 32.600 -0.166 0.000 1.410 374 M HN 0.954 nan 8.290 nan 0.000 0.454 375 I N 1.626 121.976 120.570 -0.366 0.000 2.468 375 I HA 0.323 4.492 4.170 -0.001 0.000 0.285 375 I C -0.337 175.649 176.117 -0.219 0.000 1.039 375 I CA -0.258 60.767 61.300 -0.457 0.000 1.074 375 I CB 1.755 39.278 38.000 -0.794 0.000 1.228 375 I HN 0.703 nan 8.210 nan 0.000 0.436 376 T N 3.344 117.882 114.554 -0.026 0.000 2.939 376 T HA -0.053 4.297 4.350 -0.001 0.000 0.312 376 T C 1.079 175.812 174.700 0.055 0.000 1.064 376 T CA 1.007 63.133 62.100 0.043 0.000 1.136 376 T CB 0.402 69.325 68.868 0.091 0.000 1.035 376 T HN 0.936 nan 8.240 nan 0.000 0.538 377 E N 2.760 123.026 120.200 0.110 0.000 2.267 377 E HA -0.111 4.239 4.350 -0.001 0.000 0.197 377 E C 2.076 178.678 176.600 0.004 0.000 0.998 377 E CA 1.195 57.629 56.400 0.058 0.000 0.830 377 E CB -0.374 29.347 29.700 0.035 0.000 0.751 377 E HN 0.778 nan 8.360 nan 0.000 0.491 378 A N -0.054 122.767 122.820 0.002 0.000 2.067 378 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 378 A C 2.274 179.821 177.584 -0.062 0.000 1.158 378 A CA 0.992 53.014 52.037 -0.026 0.000 0.661 378 A CB -0.292 18.692 19.000 -0.025 0.000 0.801 378 A HN 0.222 nan 8.150 nan 0.000 0.452 379 V N -0.188 119.678 119.914 -0.080 0.000 2.343 379 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 379 V C 2.627 178.642 176.094 -0.131 0.000 1.051 379 V CA 2.275 64.469 62.300 -0.178 0.000 1.036 379 V CB -0.684 30.999 31.823 -0.233 0.000 0.654 379 V HN 0.548 nan 8.190 nan 0.000 0.451 380 R N -0.227 120.230 120.500 -0.071 0.000 2.119 380 R HA -0.019 4.321 4.340 -0.001 0.000 0.222 380 R C 2.418 178.703 176.300 -0.025 0.000 1.088 380 R CA 1.130 57.203 56.100 -0.045 0.000 0.984 380 R CB -0.619 29.655 30.300 -0.044 0.000 0.884 380 R HN 0.582 nan 8.270 nan 0.000 0.447 381 G N 0.824 109.608 108.800 -0.027 0.000 2.408 381 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 381 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 381 G C 1.024 175.920 174.900 -0.006 0.000 1.150 381 G CA 0.472 45.565 45.100 -0.012 0.000 0.776 381 G HN 0.240 nan 8.290 nan 0.000 0.542 382 N N 0.566 119.250 118.700 -0.027 0.000 2.515 382 N HA 0.233 4.972 4.740 -0.001 0.000 0.191 382 N C 1.475 176.993 175.510 0.014 0.000 1.182 382 N CA 0.979 54.018 53.050 -0.019 0.000 0.879 382 N CB 0.340 38.796 38.487 -0.051 0.000 0.984 382 N HN 0.469 nan 8.380 nan 0.000 0.453 383 G N -1.846 106.975 108.800 0.035 0.000 2.296 383 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.188 383 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.188 383 G C 0.260 175.199 174.900 0.065 0.000 1.000 383 G CA -0.148 45.005 45.100 0.088 0.000 0.672 383 G HN 0.523 nan 8.290 nan 0.000 0.483 384 A N 0.501 123.339 122.820 0.029 0.000 2.466 384 A HA 0.667 4.986 4.320 -0.001 0.000 0.238 384 A C 0.653 178.195 177.584 -0.069 0.000 1.074 384 A CA 0.728 52.799 52.037 0.056 0.000 0.774 384 A CB -0.053 18.986 19.000 0.066 0.000 1.015 384 A HN 1.623 nan 8.150 nan 0.000 0.498 385 I N -1.123 119.366 120.570 -0.135 0.000 2.863 385 I HA 0.813 4.983 4.170 -0.001 0.000 0.311 385 I C -0.547 175.483 176.117 -0.144 0.000 1.026 385 I CA -1.080 60.059 61.300 -0.268 0.000 1.077 385 I CB 1.826 39.528 38.000 -0.497 0.000 1.262 385 I HN 0.304 nan 8.210 nan 0.000 0.461 386 V N 3.501 123.294 119.914 -0.202 0.000 2.815 386 V HA 0.614 4.734 4.120 -0.001 0.000 0.314 386 V C -0.446 175.601 176.094 -0.078 0.000 1.064 386 V CA -0.699 61.525 62.300 -0.128 0.000 0.952 386 V CB 2.202 33.912 31.823 -0.187 0.000 1.020 386 V HN 0.591 nan 8.190 nan 0.000 0.439 387 V N 3.664 123.680 119.914 0.170 0.000 2.686 387 V HA 0.445 4.564 4.120 -0.001 0.000 0.306 387 V C -0.507 175.862 176.094 0.459 0.000 1.065 387 V CA -0.898 61.566 62.300 0.273 0.000 0.894 387 V CB 2.384 34.303 31.823 0.160 0.000 1.004 387 V HN 1.104 nan 8.190 nan 0.000 0.424 388 N N 4.756 123.733 118.700 0.461 0.000 2.327 388 N HA 0.231 4.970 4.740 -0.001 0.000 0.257 388 N C 0.816 176.459 175.510 0.223 0.000 1.281 388 N CA -0.411 52.783 53.050 0.239 0.000 0.942 388 N CB 0.386 38.863 38.487 -0.016 0.000 1.199 388 N HN 0.481 nan 8.380 nan 0.000 0.532 389 R N -1.485 119.118 120.500 0.172 0.000 2.261 389 R HA -0.145 4.194 4.340 -0.001 0.000 0.236 389 R C 1.447 177.781 176.300 0.057 0.000 1.141 389 R CA 1.771 57.959 56.100 0.145 0.000 1.001 389 R CB -0.586 29.776 30.300 0.104 0.000 0.866 389 R HN 0.885 nan 8.270 nan 0.000 0.468 390 E N -0.192 120.040 120.200 0.054 0.000 2.474 390 E HA 0.120 4.470 4.350 -0.001 0.000 0.194 390 E C 1.198 177.819 176.600 0.036 0.000 1.041 390 E CA 0.619 57.041 56.400 0.037 0.000 0.874 390 E CB 0.009 29.735 29.700 0.043 0.000 0.914 390 E HN 0.449 nan 8.360 nan 0.000 0.498 391 G N -0.160 108.669 108.800 0.048 0.000 2.144 391 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.218 391 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.218 391 G C 0.153 175.099 174.900 0.077 0.000 0.988 391 G CA 0.262 45.381 45.100 0.032 0.000 0.659 391 G HN 0.632 nan 8.290 nan 0.000 0.522 392 N N -1.065 117.717 118.700 0.136 0.000 2.453 392 N HA 0.641 5.381 4.740 -0.001 0.000 0.290 392 N C 0.324 175.988 175.510 0.257 0.000 1.250 392 N CA -1.079 52.080 53.050 0.182 0.000 0.815 392 N CB 1.165 39.764 38.487 0.188 0.000 1.381 392 N HN 0.152 nan 8.380 nan 0.000 0.510 393 R N 0.312 120.967 120.500 0.258 0.000 2.615 393 R HA 0.236 4.575 4.340 -0.001 0.000 0.270 393 R C -0.399 176.047 176.300 0.245 0.000 1.081 393 R CA 0.301 56.512 56.100 0.186 0.000 1.154 393 R CB 0.373 30.867 30.300 0.323 0.000 1.063 393 R HN 0.625 nan 8.270 nan 0.000 0.519 394 F N -1.551 118.189 119.950 -0.350 0.000 3.033 394 F HA 0.302 4.829 4.527 -0.000 0.000 0.332 394 F C -0.800 174.233 175.800 -1.279 0.000 1.266 394 F CA -0.857 56.747 58.000 -0.660 0.000 0.998 394 F CB 0.111 38.979 39.000 -0.219 0.000 1.438 394 F HN 0.390 nan 8.300 nan 0.000 0.501 395 M N 0.223 118.745 119.600 -1.796 0.000 2.755 395 M HA 0.435 4.914 4.480 -0.001 0.000 0.276 395 M C -2.083 173.886 176.300 -0.551 0.000 1.129 395 M CA -0.924 53.768 55.300 -1.013 0.000 0.832 395 M CB 1.354 33.570 32.600 -0.640 0.000 1.700 395 M HN -0.006 nan 8.290 nan 0.000 0.518 396 N N 1.265 119.851 118.700 -0.190 0.000 2.415 396 N HA 0.274 5.013 4.740 -0.001 0.000 0.246 396 N C -0.158 175.292 175.510 -0.099 0.000 1.078 396 N CA 0.089 53.119 53.050 -0.033 0.000 0.942 396 N CB 1.040 39.560 38.487 0.056 0.000 1.140 396 N HN 0.820 nan 8.380 nan 0.000 0.501 397 E N 2.361 122.490 120.200 -0.119 0.000 2.267 397 E HA -0.130 4.220 4.350 -0.001 0.000 0.197 397 E C 0.651 177.205 176.600 -0.076 0.000 0.998 397 E CA 1.275 57.596 56.400 -0.132 0.000 0.830 397 E CB -0.241 29.378 29.700 -0.134 0.000 0.751 397 E HN 0.862 nan 8.360 nan 0.000 0.491 398 I N -1.909 118.638 120.570 -0.038 0.000 3.850 398 I HA 0.232 4.402 4.170 -0.001 0.000 0.333 398 I C 0.697 176.794 176.117 -0.032 0.000 1.511 398 I CA -0.436 60.846 61.300 -0.031 0.000 1.199 398 I CB 0.321 38.316 38.000 -0.008 0.000 1.217 398 I HN -0.207 nan 8.210 nan 0.000 0.423 399 T N 1.306 115.835 114.554 -0.043 0.000 2.753 399 T HA 0.236 4.586 4.350 -0.001 0.000 0.309 399 T C 0.834 175.505 174.700 -0.049 0.000 1.043 399 T CA 0.279 62.357 62.100 -0.036 0.000 0.964 399 T CB 0.620 69.469 68.868 -0.031 0.000 1.206 399 T HN 0.599 nan 8.240 nan 0.000 0.528 400 T N 0.901 115.430 114.554 -0.042 0.000 2.900 400 T HA 0.252 4.601 4.350 -0.001 0.000 0.307 400 T C 1.500 176.157 174.700 -0.071 0.000 1.065 400 T CA -0.762 61.306 62.100 -0.053 0.000 1.105 400 T CB 0.535 69.381 68.868 -0.036 0.000 0.979 400 T HN 0.566 nan 8.240 nan 0.000 0.544 401 R N 2.231 122.671 120.500 -0.101 0.000 2.096 401 R HA -0.129 4.210 4.340 -0.001 0.000 0.240 401 R C 1.969 178.230 176.300 -0.066 0.000 1.139 401 R CA 2.001 58.023 56.100 -0.131 0.000 0.952 401 R CB -1.177 29.021 30.300 -0.171 0.000 0.854 401 R HN 0.915 nan 8.270 nan 0.000 0.436 402 D N 1.233 121.611 120.400 -0.037 0.000 2.123 402 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 402 D C 1.568 177.871 176.300 0.004 0.000 0.992 402 D CA 1.363 55.362 54.000 -0.003 0.000 0.833 402 D CB -0.436 40.369 40.800 0.008 0.000 0.954 402 D HN 0.240 nan 8.370 nan 0.000 0.455 403 K N 0.425 120.823 120.400 -0.005 0.000 2.057 403 K HA 0.091 4.410 4.320 -0.001 0.000 0.206 403 K C 2.348 178.954 176.600 0.011 0.000 1.050 403 K CA 1.275 57.566 56.287 0.006 0.000 0.935 403 K CB -0.209 32.292 32.500 0.002 0.000 0.715 403 K HN 0.207 nan 8.250 nan 0.000 0.439 404 A N 1.046 123.860 122.820 -0.011 0.000 1.930 404 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 404 A C 2.143 179.746 177.584 0.031 0.000 1.175 404 A CA 1.661 53.695 52.037 -0.005 0.000 0.627 404 A CB -0.434 18.535 19.000 -0.052 0.000 0.815 404 A HN 0.174 nan 8.150 nan 0.000 0.443 405 S N 0.239 115.952 115.700 0.022 0.000 2.382 405 S HA -0.029 4.440 4.470 -0.001 0.000 0.228 405 S C 2.296 176.939 174.600 0.071 0.000 1.027 405 S CA 1.106 59.339 58.200 0.054 0.000 0.991 405 S CB -0.482 62.755 63.200 0.062 0.000 0.823 405 S HN 0.789 nan 8.310 nan 0.000 0.469 406 A N 1.940 124.795 122.820 0.058 0.000 1.865 406 A HA 0.049 4.368 4.320 -0.001 0.000 0.217 406 A C 2.412 180.027 177.584 0.050 0.000 1.191 406 A CA 1.843 53.913 52.037 0.054 0.000 0.623 406 A CB -1.279 17.748 19.000 0.044 0.000 0.826 406 A HN 0.531 nan 8.150 nan 0.000 0.444 407 A N -0.103 122.760 122.820 0.073 0.000 1.902 407 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 407 A C 2.083 179.687 177.584 0.033 0.000 1.181 407 A CA 1.581 53.679 52.037 0.101 0.000 0.623 407 A CB -0.669 18.459 19.000 0.214 0.000 0.818 407 A HN 0.544 nan 8.150 nan 0.000 0.443 408 I N -0.527 120.101 120.570 0.098 0.000 2.439 408 I HA -0.176 3.993 4.170 -0.001 0.000 0.251 408 I C 2.272 178.336 176.117 -0.089 0.000 1.139 408 I CA 0.572 61.857 61.300 -0.025 0.000 1.438 408 I CB -0.362 37.688 38.000 0.084 0.000 1.085 408 I HN 0.259 nan 8.210 nan 0.000 0.427 409 L N 1.066 122.280 121.223 -0.016 0.000 2.017 409 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 409 L C 2.742 179.586 176.870 -0.043 0.000 1.073 409 L CA 1.843 56.682 54.840 -0.002 0.000 0.745 409 L CB -0.870 41.233 42.059 0.072 0.000 0.894 409 L HN 0.402 nan 8.230 nan 0.000 0.432 410 Q N 0.598 120.365 119.800 -0.055 0.000 2.283 410 Q HA 0.051 4.391 4.340 -0.001 0.000 0.223 410 Q C 0.239 176.152 176.000 -0.145 0.000 0.918 410 Q CA 0.425 56.186 55.803 -0.070 0.000 0.952 410 Q CB -0.625 28.092 28.738 -0.035 0.000 1.030 410 Q HN 0.449 nan 8.270 nan 0.000 0.452 411 Q N -0.269 119.409 119.800 -0.203 0.000 2.433 411 Q HA 0.422 4.761 4.340 -0.001 0.000 0.279 411 Q C -0.860 175.038 176.000 -0.170 0.000 1.105 411 Q CA -1.281 54.359 55.803 -0.272 0.000 0.815 411 Q CB 1.378 29.801 28.738 -0.525 0.000 1.403 411 Q HN 0.348 nan 8.270 nan 0.000 0.435 412 K N 0.726 121.042 120.400 -0.140 0.000 2.401 412 K HA 0.099 4.418 4.320 -0.001 0.000 0.267 412 K C 1.037 177.598 176.600 -0.065 0.000 1.140 412 K CA 1.321 57.563 56.287 -0.074 0.000 1.199 412 K CB -0.968 31.506 32.500 -0.043 0.000 0.822 412 K HN 0.949 nan 8.250 nan 0.000 0.488 413 G N 2.024 110.793 108.800 -0.051 0.000 2.148 413 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.254 413 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.254 413 G C 0.363 175.222 174.900 -0.068 0.000 0.981 413 G CA 0.406 45.478 45.100 -0.046 0.000 0.670 413 G HN 0.666 nan 8.290 nan 0.000 0.528 414 E N -1.786 118.364 120.200 -0.084 0.000 3.673 414 E HA -0.214 4.135 4.350 -0.001 0.000 0.309 414 E C 0.801 177.329 176.600 -0.120 0.000 0.819 414 E CA 1.869 58.213 56.400 -0.093 0.000 1.111 414 E CB -1.593 28.060 29.700 -0.079 0.000 1.561 414 E HN 1.805 nan 8.360 nan 0.000 0.450 415 S N -2.054 113.563 115.700 -0.137 0.000 2.697 415 S HA 0.956 5.426 4.470 -0.001 0.000 0.289 415 S C -0.342 174.146 174.600 -0.188 0.000 1.149 415 S CA -0.556 57.542 58.200 -0.169 0.000 0.850 415 S CB 2.614 65.691 63.200 -0.205 0.000 1.151 415 S HN 0.602 nan 8.310 nan 0.000 0.491 416 A N -0.119 122.568 122.820 -0.220 0.000 2.568 416 A HA 0.785 5.104 4.320 -0.001 0.000 0.291 416 A C -2.327 175.084 177.584 -0.289 0.000 1.159 416 A CA -0.833 51.132 52.037 -0.119 0.000 0.679 416 A CB 0.713 19.837 19.000 0.206 0.000 1.285 416 A HN 0.813 nan 8.150 nan 0.000 0.428 417 Y N 0.232 120.593 120.300 0.102 0.000 2.338 417 Y HA 0.504 5.053 4.550 -0.001 0.000 0.328 417 Y C 0.030 175.967 175.900 0.062 0.000 0.965 417 Y CA -0.292 57.845 58.100 0.061 0.000 1.208 417 Y CB 1.581 40.066 38.460 0.043 0.000 1.132 417 Y HN 0.553 nan 8.280 nan 0.000 0.469 418 L N 4.368 125.694 121.223 0.172 0.000 2.453 418 L HA 0.346 4.686 4.340 -0.001 0.000 0.272 418 L C -0.574 176.435 176.870 0.232 0.000 1.182 418 L CA -0.252 54.698 54.840 0.183 0.000 0.858 418 L CB 0.444 42.635 42.059 0.220 0.000 1.120 418 L HN 0.356 nan 8.230 nan 0.000 0.474 419 V N 4.679 124.720 119.914 0.212 0.000 2.524 419 V HA 0.472 4.592 4.120 -0.001 0.000 0.297 419 V C -0.513 175.720 176.094 0.230 0.000 1.035 419 V CA -0.538 61.840 62.300 0.130 0.000 0.867 419 V CB 1.192 33.049 31.823 0.056 0.000 1.004 419 V HN 0.600 nan 8.190 nan 0.000 0.426 420 F N 1.298 121.347 119.950 0.166 0.000 2.790 420 F HA 0.892 5.418 4.527 -0.001 0.000 0.337 420 F C -0.546 175.434 175.800 0.300 0.000 1.163 420 F CA -1.244 56.861 58.000 0.176 0.000 0.997 420 F CB 1.012 40.080 39.000 0.114 0.000 1.437 420 F HN 0.318 nan 8.300 nan 0.000 0.512 421 D N -0.402 120.285 120.400 0.478 0.000 2.487 421 D HA 0.211 4.850 4.640 -0.001 0.000 0.262 421 D C 0.020 176.524 176.300 0.340 0.000 1.130 421 D CA -0.185 53.980 54.000 0.275 0.000 1.038 421 D CB 1.624 42.543 40.800 0.198 0.000 1.142 421 D HN 0.714 nan 8.370 nan 0.000 0.575 422 D N -1.313 119.147 120.400 0.101 0.000 2.317 422 D HA -0.037 4.603 4.640 -0.001 0.000 0.211 422 D C 1.571 177.932 176.300 0.103 0.000 0.966 422 D CA 0.700 54.819 54.000 0.198 0.000 0.876 422 D CB 0.345 41.170 40.800 0.041 0.000 0.927 422 D HN 0.099 nan 8.370 nan 0.000 0.519 423 S N -0.769 114.972 115.700 0.067 0.000 2.377 423 S HA -0.026 4.444 4.470 -0.001 0.000 0.223 423 S C 1.770 176.411 174.600 0.069 0.000 1.030 423 S CA 0.427 58.659 58.200 0.054 0.000 0.970 423 S CB -0.031 63.197 63.200 0.046 0.000 0.830 423 S HN 0.215 nan 8.310 nan 0.000 0.473 424 I N 1.705 122.351 120.570 0.128 0.000 2.286 424 I HA -0.025 4.144 4.170 -0.001 0.000 0.245 424 I C 2.501 178.609 176.117 -0.015 0.000 1.104 424 I CA 1.016 62.357 61.300 0.068 0.000 1.397 424 I CB -1.592 36.469 38.000 0.101 0.000 1.072 424 I HN 0.306 nan 8.210 nan 0.000 0.417 425 R N 2.041 122.584 120.500 0.071 0.000 2.132 425 R HA -0.195 4.145 4.340 -0.001 0.000 0.233 425 R C 1.200 177.454 176.300 -0.076 0.000 1.125 425 R CA 2.197 58.265 56.100 -0.054 0.000 0.914 425 R CB -0.557 29.689 30.300 -0.090 0.000 0.845 425 R HN 0.371 nan 8.270 nan 0.000 0.431 426 K N 0.919 121.304 120.400 -0.026 0.000 2.447 426 K HA 0.054 4.374 4.320 -0.001 0.000 0.281 426 K C 0.687 177.264 176.600 -0.039 0.000 1.031 426 K CA 0.734 57.002 56.287 -0.032 0.000 1.019 426 K CB -0.057 32.439 32.500 -0.007 0.000 0.918 426 K HN 0.669 nan 8.250 nan 0.000 0.476 427 S N -0.153 115.515 115.700 -0.053 0.000 1.397 427 S HA -0.143 4.326 4.470 -0.001 0.000 0.250 427 S C -0.114 174.441 174.600 -0.076 0.000 0.812 427 S CA 0.451 58.620 58.200 -0.052 0.000 1.097 427 S CB -1.803 61.374 63.200 -0.038 0.000 1.231 427 S HN 1.837 nan 8.310 nan 0.000 0.502 428 L N 2.037 123.197 121.223 -0.105 0.000 2.485 428 L HA 0.893 5.232 4.340 -0.001 0.000 0.260 428 L C 0.844 177.620 176.870 -0.156 0.000 0.998 428 L CA 0.736 55.501 54.840 -0.126 0.000 0.883 428 L CB 0.894 42.869 42.059 -0.141 0.000 1.196 428 L HN 0.399 nan 8.230 nan 0.000 0.443 429 K N 3.181 123.496 120.400 -0.142 0.000 2.280 429 K HA 0.073 4.392 4.320 -0.001 0.000 0.202 429 K C 1.687 178.146 176.600 -0.235 0.000 1.047 429 K CA 1.404 57.590 56.287 -0.167 0.000 0.942 429 K CB -0.891 31.534 32.500 -0.125 0.000 0.739 429 K HN 0.891 nan 8.250 nan 0.000 0.457 430 A N 1.546 124.215 122.820 -0.252 0.000 1.948 430 A HA -0.119 4.200 4.320 -0.001 0.000 0.220 430 A C 2.316 179.502 177.584 -0.663 0.000 1.177 430 A CA 1.674 53.471 52.037 -0.401 0.000 0.636 430 A CB -0.585 18.235 19.000 -0.300 0.000 0.815 430 A HN 0.604 nan 8.150 nan 0.000 0.449 431 I N -0.048 120.247 120.570 -0.458 0.000 2.502 431 I HA -0.255 3.914 4.170 -0.001 0.000 0.258 431 I C 2.023 177.934 176.117 -0.345 0.000 1.172 431 I CA 1.162 62.249 61.300 -0.354 0.000 1.430 431 I CB -0.487 37.375 38.000 -0.230 0.000 1.086 431 I HN 0.299 nan 8.210 nan 0.000 0.440 432 E N 1.200 121.169 120.200 -0.385 0.000 2.107 432 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 432 E C 2.384 178.617 176.600 -0.611 0.000 0.982 432 E CA 1.259 57.374 56.400 -0.474 0.000 0.809 432 E CB -0.497 28.934 29.700 -0.449 0.000 0.756 432 E HN 0.567 nan 8.360 nan 0.000 0.459 433 G N 0.702 109.214 108.800 -0.479 0.000 2.418 433 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 433 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 433 G C 1.217 176.055 174.900 -0.104 0.000 1.158 433 G CA 0.697 45.634 45.100 -0.270 0.000 0.771 433 G HN 0.215 nan 8.290 nan 0.000 0.545 434 Y N 0.493 120.770 120.300 -0.040 0.000 2.293 434 Y HA 0.023 4.572 4.550 -0.001 0.000 0.291 434 Y C 2.916 178.837 175.900 0.035 0.000 1.137 434 Y CA -0.090 58.013 58.100 0.006 0.000 1.202 434 Y CB -0.977 37.481 38.460 -0.003 0.000 0.990 434 Y HN 0.049 nan 8.280 nan 0.000 0.537 435 V N -0.484 119.485 119.914 0.092 0.000 2.427 435 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 435 V C 2.138 178.342 176.094 0.184 0.000 1.051 435 V CA 1.970 64.327 62.300 0.094 0.000 1.048 435 V CB -0.629 31.185 31.823 -0.015 0.000 0.666 435 V HN 0.391 nan 8.190 nan 0.000 0.456 436 H N -0.401 118.698 119.070 0.048 0.000 2.491 436 H HA 0.049 4.605 4.556 -0.001 0.000 0.290 436 H C 1.837 177.209 175.328 0.073 0.000 1.050 436 H CA 0.956 57.029 56.048 0.042 0.000 1.309 436 H CB -0.180 29.593 29.762 0.019 0.000 1.392 436 H HN 0.341 nan 8.280 nan 0.000 0.554 437 L N -0.429 120.933 121.223 0.231 0.000 2.607 437 L HA 0.070 4.409 4.340 -0.001 0.000 0.228 437 L C 0.627 177.585 176.870 0.147 0.000 1.123 437 L CA 0.038 54.999 54.840 0.202 0.000 0.890 437 L CB 0.116 42.306 42.059 0.219 0.000 1.103 437 L HN 0.155 nan 8.230 nan 0.000 0.468 438 N N 0.600 119.381 118.700 0.135 0.000 2.829 438 N HA -0.204 4.535 4.740 -0.001 0.000 0.250 438 N C 0.625 176.184 175.510 0.082 0.000 1.090 438 N CA 1.213 54.322 53.050 0.098 0.000 0.781 438 N CB -0.995 37.538 38.487 0.075 0.000 1.124 438 N HN 0.599 nan 8.380 nan 0.000 0.559 439 I N -4.093 116.534 120.570 0.094 0.000 4.082 439 I HA 0.284 4.453 4.170 -0.001 0.000 0.337 439 I C 0.063 176.227 176.117 0.079 0.000 1.352 439 I CA -0.200 61.137 61.300 0.062 0.000 1.097 439 I CB 0.599 38.615 38.000 0.027 0.000 1.048 439 I HN -0.183 nan 8.210 nan 0.000 0.393 440 V N 3.720 123.705 119.914 0.119 0.000 2.370 440 V HA 0.385 4.504 4.120 -0.001 0.000 0.279 440 V C -0.085 176.091 176.094 0.136 0.000 1.029 440 V CA -0.579 61.811 62.300 0.150 0.000 0.870 440 V CB 1.350 33.294 31.823 0.202 0.000 0.984 440 V HN 0.150 nan 8.190 nan 0.000 0.451 441 K N 3.812 124.277 120.400 0.109 0.000 2.205 441 K HA 0.516 4.835 4.320 -0.001 0.000 0.279 441 K C -0.267 176.361 176.600 0.046 0.000 1.027 441 K CA -0.329 55.997 56.287 0.065 0.000 0.932 441 K CB 1.653 34.174 32.500 0.035 0.000 1.032 441 K HN 0.703 nan 8.250 nan 0.000 0.466 442 E N 0.056 120.257 120.200 0.001 0.000 2.195 442 E HA 0.589 4.938 4.350 -0.001 0.000 0.271 442 E C -0.777 175.744 176.600 -0.132 0.000 0.923 442 E CA -0.676 55.660 56.400 -0.108 0.000 0.790 442 E CB 1.655 31.320 29.700 -0.058 0.000 1.155 442 E HN 0.692 nan 8.360 nan 0.000 0.402 443 G N 1.227 109.911 108.800 -0.194 0.000 2.707 443 G HA2 0.444 4.404 3.960 -0.001 0.000 0.299 443 G HA3 0.444 4.404 3.960 -0.001 0.000 0.299 443 G C 0.171 175.037 174.900 -0.056 0.000 1.442 443 G CA -0.205 44.835 45.100 -0.099 0.000 1.009 443 G HN 0.529 nan 8.290 nan 0.000 0.515 444 K N -0.043 120.341 120.400 -0.026 0.000 2.439 444 K HA 0.373 4.692 4.320 -0.001 0.000 0.197 444 K C 1.242 177.926 176.600 0.139 0.000 1.041 444 K CA 1.617 57.911 56.287 0.012 0.000 0.970 444 K CB -0.449 32.047 32.500 -0.006 0.000 0.773 444 K HN 1.408 nan 8.250 nan 0.000 0.479 445 T N -5.048 109.578 114.554 0.119 0.000 2.843 445 T HA 0.527 4.876 4.350 -0.001 0.000 0.302 445 T C 0.774 175.360 174.700 -0.191 0.000 1.232 445 T CA -0.421 61.698 62.100 0.032 0.000 1.009 445 T CB 1.201 70.043 68.868 -0.045 0.000 1.254 445 T HN -0.099 nan 8.240 nan 0.000 0.504 446 I N 1.659 121.912 120.570 -0.528 0.000 2.208 446 I HA -0.021 4.149 4.170 -0.001 0.000 0.245 446 I C 3.205 179.175 176.117 -0.246 0.000 1.097 446 I CA 2.604 63.619 61.300 -0.475 0.000 1.363 446 I CB -0.570 37.100 38.000 -0.549 0.000 1.051 446 I HN 1.012 nan 8.210 nan 0.000 0.413 447 E N 0.595 120.685 120.200 -0.183 0.000 2.160 447 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 447 E C 2.103 178.641 176.600 -0.103 0.000 0.991 447 E CA 1.717 58.042 56.400 -0.124 0.000 0.810 447 E CB -1.334 28.311 29.700 -0.092 0.000 0.742 447 E HN 0.693 nan 8.360 nan 0.000 0.466 448 E N 0.710 120.852 120.200 -0.097 0.000 2.047 448 E HA 0.039 4.388 4.350 -0.001 0.000 0.191 448 E C 2.173 178.719 176.600 -0.090 0.000 0.987 448 E CA 0.993 57.348 56.400 -0.075 0.000 0.799 448 E CB -0.649 29.019 29.700 -0.054 0.000 0.752 448 E HN 0.457 nan 8.360 nan 0.000 0.449 449 L N 0.076 121.232 121.223 -0.111 0.000 1.990 449 L HA -0.177 4.163 4.340 -0.001 0.000 0.213 449 L C 2.968 179.758 176.870 -0.135 0.000 1.072 449 L CA 2.200 56.968 54.840 -0.120 0.000 0.755 449 L CB -1.014 40.964 42.059 -0.135 0.000 0.889 449 L HN 0.475 nan 8.230 nan 0.000 0.432 450 A N 0.222 122.954 122.820 -0.146 0.000 1.903 450 A HA -0.350 3.969 4.320 -0.001 0.000 0.219 450 A C 2.547 180.050 177.584 -0.135 0.000 1.191 450 A CA 3.198 55.143 52.037 -0.153 0.000 0.638 450 A CB -0.978 17.943 19.000 -0.131 0.000 0.823 450 A HN 0.502 nan 8.150 nan 0.000 0.451 451 K N -1.196 119.143 120.400 -0.101 0.000 2.209 451 K HA -0.134 4.186 4.320 -0.001 0.000 0.204 451 K C 1.958 178.514 176.600 -0.074 0.000 1.048 451 K CA 1.787 58.027 56.287 -0.079 0.000 0.940 451 K CB -0.590 31.873 32.500 -0.061 0.000 0.729 451 K HN 0.639 nan 8.250 nan 0.000 0.451 452 Q N -0.444 119.308 119.800 -0.079 0.000 2.083 452 Q HA 0.124 4.463 4.340 -0.001 0.000 0.198 452 Q C 2.151 178.112 176.000 -0.066 0.000 0.969 452 Q CA 1.152 56.919 55.803 -0.059 0.000 0.838 452 Q CB -0.028 28.678 28.738 -0.052 0.000 0.900 452 Q HN 0.657 nan 8.270 nan 0.000 0.436 453 I N 1.015 121.505 120.570 -0.132 0.000 2.761 453 I HA -0.176 3.993 4.170 -0.001 0.000 0.261 453 I C -0.533 175.418 176.117 -0.277 0.000 1.198 453 I CA 0.540 61.686 61.300 -0.257 0.000 1.482 453 I CB 0.094 37.853 38.000 -0.403 0.000 1.100 453 I HN 0.224 nan 8.210 nan 0.000 0.445 454 D N 1.037 121.331 120.400 -0.177 0.000 2.775 454 D HA -0.119 4.520 4.640 -0.001 0.000 0.235 454 D C -0.280 175.928 176.300 -0.153 0.000 1.120 454 D CA 0.782 54.709 54.000 -0.121 0.000 0.708 454 D CB -2.025 38.743 40.800 -0.052 0.000 1.084 454 D HN 0.290 nan 8.370 nan 0.000 0.434 455 V N -3.160 116.635 119.914 -0.198 0.000 2.680 455 V HA 0.818 4.937 4.120 -0.001 0.000 0.309 455 V C -2.496 173.531 176.094 -0.113 0.000 1.052 455 V CA -1.999 60.203 62.300 -0.163 0.000 0.908 455 V CB 2.770 34.469 31.823 -0.207 0.000 1.001 455 V HN -0.096 nan 8.190 nan 0.000 0.431 456 P HA 0.227 nan 4.420 nan 0.000 0.271 456 P C 0.679 177.941 177.300 -0.064 0.000 1.226 456 P CA 0.327 63.392 63.100 -0.058 0.000 0.765 456 P CB 1.710 33.388 31.700 -0.036 0.000 0.835 457 A N 5.029 127.808 122.820 -0.069 0.000 1.883 457 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 457 A C 2.248 179.790 177.584 -0.070 0.000 1.186 457 A CA 2.236 54.226 52.037 -0.079 0.000 0.624 457 A CB -1.438 17.517 19.000 -0.076 0.000 0.822 457 A HN 0.566 nan 8.150 nan 0.000 0.444 458 A N -0.892 121.896 122.820 -0.052 0.000 1.873 458 A HA -0.094 4.226 4.320 -0.001 0.000 0.215 458 A C 1.978 179.540 177.584 -0.037 0.000 1.186 458 A CA 1.794 53.805 52.037 -0.044 0.000 0.616 458 A CB -0.448 18.532 19.000 -0.033 0.000 0.823 458 A HN 0.399 nan 8.150 nan 0.000 0.442 459 E N -0.014 120.170 120.200 -0.027 0.000 2.058 459 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 459 E C 2.020 178.610 176.600 -0.017 0.000 0.997 459 E CA 0.867 57.260 56.400 -0.010 0.000 0.801 459 E CB -0.602 29.099 29.700 0.003 0.000 0.746 459 E HN 0.577 nan 8.360 nan 0.000 0.450 460 L N 0.059 121.258 121.223 -0.039 0.000 2.046 460 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 460 L C 2.142 178.972 176.870 -0.067 0.000 1.077 460 L CA 1.515 56.325 54.840 -0.050 0.000 0.747 460 L CB -0.384 41.623 42.059 -0.086 0.000 0.896 460 L HN 0.098 nan 8.230 nan 0.000 0.432 461 A N 0.315 123.083 122.820 -0.088 0.000 1.877 461 A HA -0.238 4.081 4.320 -0.001 0.000 0.216 461 A C 2.215 179.756 177.584 -0.070 0.000 1.186 461 A CA 1.855 53.829 52.037 -0.105 0.000 0.620 461 A CB -0.371 18.565 19.000 -0.107 0.000 0.822 461 A HN 0.450 nan 8.150 nan 0.000 0.443 462 K N -0.858 119.514 120.400 -0.047 0.000 2.002 462 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 462 K C 2.130 178.718 176.600 -0.020 0.000 1.048 462 K CA 1.726 57.993 56.287 -0.033 0.000 0.930 462 K CB -0.941 31.548 32.500 -0.018 0.000 0.714 462 K HN 0.425 nan 8.250 nan 0.000 0.438 463 T N 1.950 116.509 114.554 0.010 0.000 2.536 463 T HA -0.181 4.169 4.350 -0.001 0.000 0.263 463 T C 2.150 176.875 174.700 0.041 0.000 1.115 463 T CA 2.193 64.324 62.100 0.051 0.000 1.180 463 T CB -0.482 68.430 68.868 0.073 0.000 0.864 463 T HN -0.007 nan 8.240 nan 0.000 0.419 464 V N 1.680 121.600 119.914 0.010 0.000 2.392 464 V HA -0.210 3.909 4.120 -0.001 0.000 0.249 464 V C 2.735 178.839 176.094 0.017 0.000 1.059 464 V CA 2.274 64.590 62.300 0.027 0.000 1.051 464 V CB -1.483 30.317 31.823 -0.039 0.000 0.658 464 V HN 0.645 nan 8.190 nan 0.000 0.455 465 T N 0.666 115.196 114.554 -0.040 0.000 2.674 465 T HA -0.149 4.200 4.350 -0.001 0.000 0.265 465 T C 2.147 176.768 174.700 -0.132 0.000 1.039 465 T CA 1.542 63.604 62.100 -0.064 0.000 1.150 465 T CB -0.613 68.213 68.868 -0.070 0.000 0.864 465 T HN 0.555 nan 8.240 nan 0.000 0.427 466 A N 1.057 123.774 122.820 -0.172 0.000 1.873 466 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 466 A C 2.122 179.340 177.584 -0.610 0.000 1.193 466 A CA 2.041 53.832 52.037 -0.409 0.000 0.629 466 A CB -1.406 17.409 19.000 -0.307 0.000 0.826 466 A HN 0.596 nan 8.150 nan 0.000 0.447 467 Y N 1.177 121.272 120.300 -0.342 0.000 2.102 467 Y HA -0.358 4.192 4.550 -0.001 0.000 0.280 467 Y C 2.223 178.042 175.900 -0.136 0.000 1.178 467 Y CA 2.411 60.418 58.100 -0.154 0.000 1.146 467 Y CB -0.542 37.955 38.460 0.061 0.000 0.968 467 Y HN 0.442 nan 8.280 nan 0.000 0.504 468 N N -0.061 118.588 118.700 -0.084 0.000 2.060 468 N HA -0.212 4.528 4.740 -0.001 0.000 0.195 468 N C 2.007 177.396 175.510 -0.203 0.000 1.028 468 N CA 1.889 54.874 53.050 -0.108 0.000 0.861 468 N CB -0.957 37.518 38.487 -0.020 0.000 1.029 468 N HN 0.560 nan 8.380 nan 0.000 0.428 469 G N 0.214 108.842 108.800 -0.287 0.000 2.587 469 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.217 469 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.217 469 G C 0.995 175.789 174.900 -0.177 0.000 1.240 469 G CA 1.011 45.962 45.100 -0.248 0.000 0.794 469 G HN 0.203 nan 8.290 nan 0.000 0.580 470 F N 1.429 121.272 119.950 -0.179 0.000 2.082 470 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 470 F C 2.152 177.788 175.800 -0.273 0.000 1.091 470 F CA -0.139 57.721 58.000 -0.233 0.000 1.230 470 F CB -1.738 37.095 39.000 -0.278 0.000 0.983 470 F HN -0.075 nan 8.300 nan 0.000 0.485 474 G N 2.276 111.077 108.800 0.001 0.000 2.481 474 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.328 474 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.328 474 G C -0.007 174.890 174.900 -0.004 0.000 0.890 474 G CA 1.443 46.543 45.100 -0.000 0.000 0.833 474 G HN 0.450 nan 8.290 nan 0.000 0.509 475 K N 0.026 120.429 120.400 0.006 0.000 2.615 475 K HA 0.148 4.468 4.320 -0.001 0.000 0.249 475 K C -1.602 174.927 176.600 -0.119 0.000 0.977 475 K CA -0.741 55.524 56.287 -0.037 0.000 0.833 475 K CB 1.294 33.777 32.500 -0.028 0.000 1.208 475 K HN 0.028 nan 8.250 nan 0.000 0.443 476 D N 3.302 123.563 120.400 -0.232 0.000 2.558 476 D HA 0.139 4.778 4.640 -0.001 0.000 0.221 476 D C 0.318 176.154 176.300 -0.773 0.000 1.143 476 D CA -0.134 53.549 54.000 -0.527 0.000 1.010 476 D CB 0.396 41.090 40.800 -0.175 0.000 1.068 476 D HN 0.519 nan 8.370 nan 0.000 0.511 477 A N 3.212 125.335 122.820 -1.163 0.000 2.305 477 A HA 0.015 4.334 4.320 -0.001 0.000 0.236 477 A C 1.381 178.554 177.584 -0.685 0.000 1.392 477 A CA 0.328 51.946 52.037 -0.697 0.000 1.205 477 A CB -0.161 18.618 19.000 -0.369 0.000 0.881 477 A HN 0.624 nan 8.150 nan 0.000 0.558 478 Q N -2.133 117.206 119.800 -0.768 0.000 2.570 478 Q HA 0.302 4.641 4.340 -0.001 0.000 0.222 478 Q C -0.124 175.200 176.000 -1.127 0.000 0.769 478 Q CA 0.509 55.825 55.803 -0.812 0.000 0.934 478 Q CB 0.659 29.099 28.738 -0.497 0.000 1.309 478 Q HN 0.686 nan 8.270 nan 0.000 0.565 479 F N -0.494 119.371 119.950 -0.142 0.000 2.936 479 F HA 0.222 4.749 4.527 -0.001 0.000 0.334 479 F C 0.671 176.430 175.800 -0.069 0.000 1.170 479 F CA 0.700 58.659 58.000 -0.068 0.000 1.104 479 F CB 1.309 40.291 39.000 -0.030 0.000 1.216 479 F HN 0.127 nan 8.300 nan 0.000 0.518 480 E N 1.250 121.437 120.200 -0.021 0.000 3.673 480 E HA -0.321 4.028 4.350 -0.001 0.000 0.309 480 E C 0.801 177.416 176.600 0.025 0.000 0.819 480 E CA 1.039 57.431 56.400 -0.013 0.000 1.111 480 E CB -2.281 27.427 29.700 0.013 0.000 1.561 480 E HN 0.450 nan 8.360 nan 0.000 0.450 481 R N 0.697 121.239 120.500 0.070 0.000 2.486 481 R HA 0.023 4.362 4.340 -0.001 0.000 0.304 481 R C -1.013 175.317 176.300 0.050 0.000 0.913 481 R CA -0.118 56.031 56.100 0.081 0.000 1.124 481 R CB 0.499 30.891 30.300 0.153 0.000 0.891 481 R HN 0.355 nan 8.270 nan 0.000 0.410 482 P HA -0.049 nan 4.420 nan 0.000 0.220 482 P C -0.142 177.175 177.300 0.028 0.000 1.152 482 P CA 0.865 63.978 63.100 0.022 0.000 0.812 482 P CB 0.207 31.917 31.700 0.016 0.000 0.792 483 D N 0.007 120.432 120.400 0.042 0.000 2.256 483 D HA 0.393 5.032 4.640 -0.001 0.000 0.240 483 D C -0.827 175.519 176.300 0.077 0.000 1.062 483 D CA -0.585 53.443 54.000 0.046 0.000 0.832 483 D CB 0.701 41.524 40.800 0.040 0.000 1.135 483 D HN -0.149 nan 8.370 nan 0.000 0.484 484 L N 6.079 127.342 121.223 0.067 0.000 2.433 484 L HA 0.350 4.690 4.340 -0.001 0.000 0.256 484 L C -1.662 175.259 176.870 0.085 0.000 1.063 484 L CA -1.154 53.745 54.840 0.098 0.000 0.922 484 L CB 1.873 43.948 42.059 0.026 0.000 1.238 484 L HN 0.270 nan 8.230 nan 0.000 0.466 485 P HA 0.016 nan 4.420 nan 0.000 0.216 485 P C -0.018 177.328 177.300 0.077 0.000 1.153 485 P CA 1.042 64.186 63.100 0.073 0.000 0.844 485 P CB 0.320 32.058 31.700 0.064 0.000 0.787 486 R N -1.867 118.702 120.500 0.115 0.000 2.740 486 R HA 0.250 4.589 4.340 -0.001 0.000 0.273 486 R C 0.548 176.947 176.300 0.166 0.000 0.998 486 R CA -0.600 55.567 56.100 0.113 0.000 0.900 486 R CB 1.341 31.703 30.300 0.102 0.000 1.223 486 R HN -0.147 nan 8.270 nan 0.000 0.466 487 E N 1.038 121.319 120.200 0.134 0.000 2.158 487 E HA 0.055 4.404 4.350 -0.001 0.000 0.191 487 E C -0.306 176.420 176.600 0.211 0.000 0.982 487 E CA 0.487 56.976 56.400 0.149 0.000 0.823 487 E CB 0.233 29.986 29.700 0.088 0.000 0.766 487 E HN 0.405 nan 8.360 nan 0.000 0.468 488 L N 0.244 121.595 121.223 0.213 0.000 3.159 488 L HA -0.175 4.165 4.340 -0.001 0.000 0.681 488 L C -0.221 176.851 176.870 0.337 0.000 1.292 488 L CA -0.177 54.831 54.840 0.281 0.000 1.187 488 L CB -0.530 41.707 42.059 0.296 0.000 1.853 488 L HN 0.160 nan 8.230 nan 0.000 0.893 489 V N 0.954 121.042 119.914 0.290 0.000 3.968 489 V HA 0.187 4.306 4.120 -0.001 0.000 0.298 489 V C -0.077 176.091 176.094 0.123 0.000 1.699 489 V CA 0.510 62.988 62.300 0.296 0.000 1.282 489 V CB 1.320 33.244 31.823 0.168 0.000 0.994 489 V HN 0.090 nan 8.190 nan 0.000 0.402 490 V N 2.893 122.747 119.914 -0.099 0.000 2.311 490 V HA 0.795 4.915 4.120 -0.001 0.000 0.275 490 V C 0.831 176.592 176.094 -0.555 0.000 1.022 490 V CA 0.051 62.230 62.300 -0.202 0.000 0.830 490 V CB 0.942 32.704 31.823 -0.101 0.000 1.012 490 V HN 0.474 nan 8.190 nan 0.000 0.452 491 A N 8.575 131.031 122.820 -0.606 0.000 2.386 491 A HA 0.618 4.938 4.320 -0.001 0.000 0.246 491 A C -1.824 175.528 177.584 -0.386 0.000 1.089 491 A CA -0.901 50.696 52.037 -0.733 0.000 0.790 491 A CB -0.211 18.647 19.000 -0.237 0.000 1.042 491 A HN 0.659 nan 8.150 nan 0.000 0.497 492 P HA 0.258 nan 4.420 nan 0.000 0.270 492 P C -1.047 175.785 177.300 -0.780 0.000 1.223 492 P CA 0.302 63.128 63.100 -0.457 0.000 0.785 492 P CB 0.246 31.698 31.700 -0.414 0.000 0.923 493 F N 0.460 120.091 119.950 -0.532 0.000 2.469 493 F HA 0.430 4.957 4.527 -0.001 0.000 0.332 493 F C 0.396 175.766 175.800 -0.717 0.000 1.103 493 F CA -0.254 57.471 58.000 -0.458 0.000 0.979 493 F CB 1.138 39.995 39.000 -0.239 0.000 1.137 493 F HN 0.229 nan 8.300 nan 0.000 0.463 494 Y N 1.049 121.183 120.300 -0.276 0.000 2.650 494 Y HA 0.872 5.421 4.550 -0.001 0.000 0.331 494 Y C -0.063 175.506 175.900 -0.551 0.000 1.082 494 Y CA -1.435 56.370 58.100 -0.491 0.000 1.171 494 Y CB 1.806 39.691 38.460 -0.959 0.000 1.326 494 Y HN 0.667 nan 8.280 nan 0.000 0.513 495 A N 0.818 123.538 122.820 -0.167 0.000 2.597 495 A HA 0.813 5.132 4.320 -0.001 0.000 0.292 495 A C -2.442 175.206 177.584 0.106 0.000 1.057 495 A CA -0.660 51.364 52.037 -0.021 0.000 0.674 495 A CB 1.075 20.087 19.000 0.021 0.000 1.278 495 A HN 0.544 nan 8.150 nan 0.000 0.416 496 L N 0.668 122.002 121.223 0.184 0.000 2.445 496 L HA 0.601 4.940 4.340 -0.001 0.000 0.262 496 L C -0.031 176.905 176.870 0.110 0.000 0.974 496 L CA -0.347 54.577 54.840 0.140 0.000 0.822 496 L CB 2.103 44.205 42.059 0.073 0.000 1.339 496 L HN 0.903 nan 8.230 nan 0.000 0.409 497 E N 2.943 123.130 120.200 -0.022 0.000 2.313 497 E HA 0.668 5.017 4.350 -0.001 0.000 0.272 497 E C -1.196 175.257 176.600 -0.245 0.000 1.038 497 E CA -0.549 55.611 56.400 -0.400 0.000 0.863 497 E CB 1.371 30.682 29.700 -0.648 0.000 1.060 497 E HN 0.489 nan 8.360 nan 0.000 0.402 498 I N 0.171 120.595 120.570 -0.243 0.000 2.994 498 I HA 0.849 5.018 4.170 -0.001 0.000 0.306 498 I C -0.991 175.060 176.117 -0.110 0.000 1.195 498 I CA -0.958 60.252 61.300 -0.150 0.000 1.001 498 I CB 1.876 39.820 38.000 -0.093 0.000 1.244 498 I HN 0.667 nan 8.210 nan 0.000 0.437 499 A N 2.596 125.391 122.820 -0.042 0.000 2.583 499 A HA 1.018 5.338 4.320 -0.001 0.000 0.289 499 A C -3.127 174.458 177.584 0.001 0.000 1.151 499 A CA -1.719 50.289 52.037 -0.047 0.000 0.695 499 A CB 1.418 20.353 19.000 -0.108 0.000 1.290 499 A HN 0.559 nan 8.150 nan 0.000 0.419 500 P HA 0.555 nan 4.420 nan 0.000 0.279 500 P C -0.839 176.402 177.300 -0.098 0.000 1.239 500 P CA 0.012 63.110 63.100 -0.003 0.000 0.789 500 P CB 1.493 33.237 31.700 0.073 0.000 0.933 501 A N 2.536 125.355 122.820 -0.002 0.000 2.455 501 A HA 0.497 4.816 4.320 -0.001 0.000 0.300 501 A C -0.684 176.946 177.584 0.078 0.000 1.040 501 A CA -0.754 51.214 52.037 -0.115 0.000 0.697 501 A CB 0.932 19.582 19.000 -0.584 0.000 1.265 501 A HN 0.296 nan 8.150 nan 0.000 0.407 502 V N 2.188 122.178 119.914 0.126 0.000 2.681 502 V HA 0.018 4.138 4.120 -0.001 0.000 0.306 502 V C 1.113 177.285 176.094 0.129 0.000 1.077 502 V CA 1.801 64.165 62.300 0.107 0.000 1.224 502 V CB 0.223 32.076 31.823 0.050 0.000 0.879 502 V HN 1.197 nan 8.190 nan 0.000 0.494 503 H N 2.360 121.439 119.070 0.016 0.000 2.602 503 H HA 0.305 4.861 4.556 -0.001 0.000 0.222 503 H C 0.229 175.591 175.328 0.058 0.000 0.886 503 H CA 0.560 56.635 56.048 0.045 0.000 1.008 503 H CB 0.599 30.436 29.762 0.125 0.000 1.380 503 H HN 0.766 nan 8.280 nan 0.000 0.417 504 H N -0.351 118.643 119.070 -0.127 0.000 2.851 504 H HA 0.467 5.022 4.556 -0.001 0.000 0.372 504 H C -1.093 174.084 175.328 -0.252 0.000 1.158 504 H CA -0.210 55.692 56.048 -0.243 0.000 1.159 504 H CB 1.614 31.264 29.762 -0.186 0.000 1.757 504 H HN 0.232 nan 8.280 nan 0.000 0.546 505 T N 2.958 117.125 114.554 -0.644 0.000 2.874 505 T HA 0.198 4.547 4.350 -0.001 0.000 0.321 505 T C 0.935 175.397 174.700 -0.396 0.000 1.075 505 T CA -0.812 60.924 62.100 -0.607 0.000 0.966 505 T CB 0.523 68.659 68.868 -1.221 0.000 1.001 505 T HN 0.511 nan 8.240 nan 0.000 0.476 506 M N 2.843 122.391 119.600 -0.087 0.000 2.358 506 M HA 0.180 4.659 4.480 -0.001 0.000 0.264 506 M C 1.654 178.009 176.300 0.092 0.000 1.064 506 M CA 0.884 56.239 55.300 0.092 0.000 1.093 506 M CB -0.486 32.215 32.600 0.169 0.000 1.401 506 M HN 0.867 nan 8.290 nan 0.000 0.440 507 G N -1.173 107.660 108.800 0.055 0.000 2.588 507 G HA2 0.556 4.516 3.960 -0.001 0.000 0.278 507 G HA3 0.556 4.516 3.960 -0.001 0.000 0.278 507 G C 0.055 174.990 174.900 0.059 0.000 1.307 507 G CA -0.094 45.050 45.100 0.073 0.000 1.016 507 G HN 0.595 nan 8.290 nan 0.000 0.503 508 G N -2.188 106.646 108.800 0.058 0.000 2.362 508 G HA2 0.273 4.233 3.960 -0.001 0.000 0.288 508 G HA3 0.273 4.233 3.960 -0.001 0.000 0.288 508 G C -0.496 174.417 174.900 0.022 0.000 1.305 508 G CA -0.820 44.310 45.100 0.050 0.000 0.910 508 G HN 0.752 nan 8.290 nan 0.000 0.518 509 L N -0.186 121.045 121.223 0.014 0.000 2.536 509 L HA 0.218 4.557 4.340 -0.001 0.000 0.294 509 L C 0.823 177.683 176.870 -0.016 0.000 1.257 509 L CA -0.145 54.694 54.840 -0.003 0.000 0.850 509 L CB 0.155 42.211 42.059 -0.004 0.000 1.105 509 L HN 0.333 nan 8.230 nan 0.000 0.517 510 V N 3.955 123.856 119.914 -0.021 0.000 2.439 510 V HA 0.444 4.564 4.120 -0.001 0.000 0.282 510 V C 0.120 176.190 176.094 -0.040 0.000 1.039 510 V CA -0.187 62.096 62.300 -0.029 0.000 0.913 510 V CB 1.425 33.236 31.823 -0.019 0.000 0.983 510 V HN 0.606 nan 8.190 nan 0.000 0.460 511 I N 1.555 122.092 120.570 -0.054 0.000 2.994 511 I HA 0.781 4.950 4.170 -0.001 0.000 0.306 511 I C -0.622 175.469 176.117 -0.042 0.000 1.195 511 I CA -0.951 60.319 61.300 -0.050 0.000 1.001 511 I CB 2.205 40.168 38.000 -0.062 0.000 1.244 511 I HN 0.580 nan 8.210 nan 0.000 0.437 512 D N 0.514 120.913 120.400 -0.002 0.000 2.507 512 D HA 0.280 4.920 4.640 -0.001 0.000 0.280 512 D C 1.194 177.542 176.300 0.081 0.000 1.219 512 D CA 0.118 54.134 54.000 0.028 0.000 1.085 512 D CB 0.058 40.886 40.800 0.047 0.000 1.134 512 D HN 0.783 nan 8.370 nan 0.000 0.583 513 T N -3.487 111.142 114.554 0.126 0.000 3.072 513 T HA -0.052 4.297 4.350 -0.001 0.000 0.266 513 T C 1.034 175.859 174.700 0.207 0.000 1.127 513 T CA 0.618 62.848 62.100 0.217 0.000 1.107 513 T CB -0.333 68.608 68.868 0.122 0.000 0.910 513 T HN 0.346 nan 8.240 nan 0.000 0.513 514 K N 0.960 121.459 120.400 0.164 0.000 2.374 514 K HA 0.629 4.948 4.320 -0.001 0.000 0.196 514 K C 1.162 177.902 176.600 0.233 0.000 1.023 514 K CA 0.330 56.716 56.287 0.164 0.000 1.103 514 K CB 0.271 32.867 32.500 0.160 0.000 0.848 514 K HN 0.318 nan 8.250 nan 0.000 0.528 515 A N 1.293 124.259 122.820 0.243 0.000 3.031 515 A HA -0.210 4.109 4.320 -0.001 0.000 0.244 515 A C -0.271 177.445 177.584 0.220 0.000 1.341 515 A CA 0.695 52.876 52.037 0.240 0.000 0.943 515 A CB -2.028 17.144 19.000 0.287 0.000 1.122 515 A HN 0.456 nan 8.150 nan 0.000 0.760 516 E N -0.376 119.898 120.200 0.124 0.000 2.354 516 E HA 0.443 4.792 4.350 -0.001 0.000 0.269 516 E C -0.036 176.507 176.600 -0.095 0.000 1.036 516 E CA -0.230 56.127 56.400 -0.072 0.000 0.876 516 E CB 1.274 30.927 29.700 -0.078 0.000 1.009 516 E HN 0.343 nan 8.360 nan 0.000 0.416 517 V N 4.751 124.564 119.914 -0.168 0.000 2.439 517 V HA 0.139 4.259 4.120 -0.001 0.000 0.282 517 V C 0.049 176.083 176.094 -0.098 0.000 1.039 517 V CA -0.674 61.562 62.300 -0.107 0.000 0.913 517 V CB 1.079 32.841 31.823 -0.102 0.000 0.983 517 V HN 0.522 nan 8.190 nan 0.000 0.460 518 K N 3.069 123.432 120.400 -0.062 0.000 2.143 518 K HA 0.591 4.910 4.320 -0.001 0.000 0.272 518 K C 0.336 176.912 176.600 -0.040 0.000 1.001 518 K CA -0.147 56.111 56.287 -0.047 0.000 0.915 518 K CB 1.116 33.597 32.500 -0.031 0.000 1.047 518 K HN 0.802 nan 8.250 nan 0.000 0.458 519 S N 1.726 117.405 115.700 -0.036 0.000 2.548 519 S HA 0.005 4.474 4.470 -0.001 0.000 0.277 519 S C 1.196 175.784 174.600 -0.021 0.000 1.315 519 S CA -0.426 57.756 58.200 -0.030 0.000 1.050 519 S CB 0.530 63.714 63.200 -0.027 0.000 0.918 519 S HN 0.611 nan 8.310 nan 0.000 0.497 520 E N 2.448 122.637 120.200 -0.018 0.000 2.038 520 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 520 E C 2.178 178.771 176.600 -0.012 0.000 1.000 520 E CA 2.086 58.478 56.400 -0.013 0.000 0.803 520 E CB -0.450 29.243 29.700 -0.012 0.000 0.750 520 E HN 0.777 nan 8.360 nan 0.000 0.448 521 K N 0.488 120.880 120.400 -0.013 0.000 1.978 521 K HA -0.048 4.271 4.320 -0.001 0.000 0.221 521 K C 1.666 178.260 176.600 -0.010 0.000 1.036 521 K CA 1.842 58.122 56.287 -0.010 0.000 0.996 521 K CB -2.057 30.437 32.500 -0.011 0.000 0.755 521 K HN 0.508 nan 8.250 nan 0.000 0.445 522 T N 0.625 115.173 114.554 -0.010 0.000 2.793 522 T HA 0.502 4.851 4.350 -0.001 0.000 0.289 522 T C 0.919 175.613 174.700 -0.011 0.000 0.956 522 T CA 0.139 62.233 62.100 -0.009 0.000 1.177 522 T CB -0.211 68.652 68.868 -0.009 0.000 0.897 522 T HN 0.980 nan 8.240 nan 0.000 0.533 523 A N 2.510 125.325 122.820 -0.008 0.000 2.281 523 A HA 0.535 4.854 4.320 -0.001 0.000 0.231 523 A C 1.405 178.983 177.584 -0.009 0.000 1.317 523 A CA 0.854 52.886 52.037 -0.009 0.000 0.959 523 A CB -1.073 17.924 19.000 -0.005 0.000 0.900 523 A HN 1.184 nan 8.150 nan 0.000 0.497 524 K N 0.152 120.545 120.400 -0.011 0.000 2.280 524 K HA 0.731 5.050 4.320 -0.001 0.000 0.234 524 K C -3.290 173.295 176.600 -0.025 0.000 1.028 524 K CA -2.295 53.985 56.287 -0.012 0.000 0.882 524 K CB -0.191 32.307 32.500 -0.005 0.000 1.194 524 K HN 0.103 nan 8.250 nan 0.000 0.458 525 P HA 0.182 nan 4.420 nan 0.000 0.268 525 P C -0.259 176.998 177.300 -0.071 0.000 1.204 525 P CA -0.255 62.806 63.100 -0.065 0.000 0.768 525 P CB 0.145 31.801 31.700 -0.074 0.000 0.842 526 I N 1.991 122.501 120.570 -0.099 0.000 2.529 526 I HA 0.216 4.386 4.170 -0.001 0.000 0.284 526 I C 0.069 176.106 176.117 -0.133 0.000 1.082 526 I CA 0.131 61.378 61.300 -0.090 0.000 1.406 526 I CB 0.541 38.493 38.000 -0.080 0.000 1.405 526 I HN 0.292 nan 8.210 nan 0.000 0.548 527 T N 3.696 118.202 114.554 -0.080 0.000 2.888 527 T HA 0.420 4.770 4.350 -0.001 0.000 0.301 527 T C 0.987 175.518 174.700 -0.282 0.000 1.001 527 T CA -0.041 62.011 62.100 -0.080 0.000 1.147 527 T CB 0.516 69.449 68.868 0.108 0.000 0.931 527 T HN 1.613 nan 8.240 nan 0.000 0.541 528 G N 2.430 110.844 108.800 -0.643 0.000 2.323 528 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.292 528 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.292 528 G C -0.197 174.332 174.900 -0.617 0.000 1.040 528 G CA -0.071 44.340 45.100 -1.148 0.000 0.942 528 G HN 0.872 nan 8.290 nan 0.000 0.506 529 L N 0.483 121.314 121.223 -0.654 0.000 2.318 529 L HA 0.634 4.973 4.340 -0.001 0.000 0.277 529 L C -0.430 176.119 176.870 -0.535 0.000 1.008 529 L CA -0.896 53.704 54.840 -0.400 0.000 0.846 529 L CB 0.676 42.590 42.059 -0.243 0.000 1.220 529 L HN 0.193 nan 8.230 nan 0.000 0.423 530 Y N 2.986 123.237 120.300 -0.082 0.000 2.534 530 Y HA 0.804 5.353 4.550 -0.001 0.000 0.329 530 Y C 0.397 176.289 175.900 -0.014 0.000 1.154 530 Y CA -0.540 57.536 58.100 -0.039 0.000 1.192 530 Y CB 2.003 40.446 38.460 -0.028 0.000 1.275 530 Y HN 0.603 nan 8.280 nan 0.000 0.491 531 A N 0.525 123.449 122.820 0.172 0.000 2.608 531 A HA 0.941 5.260 4.320 -0.001 0.000 0.292 531 A C -1.770 175.877 177.584 0.104 0.000 1.066 531 A CA -0.174 51.923 52.037 0.101 0.000 0.676 531 A CB 1.279 20.303 19.000 0.041 0.000 1.277 531 A HN 1.392 nan 8.150 nan 0.000 0.413 532 A N -0.305 122.568 122.820 0.088 0.000 2.586 532 A HA 0.984 5.303 4.320 -0.001 0.000 0.296 532 A C 0.288 177.933 177.584 0.103 0.000 1.040 532 A CA 0.640 52.738 52.037 0.103 0.000 0.701 532 A CB 0.234 19.340 19.000 0.176 0.000 1.277 532 A HN 3.080 nan 8.150 nan 0.000 0.413 533 G N 0.456 109.321 108.800 0.108 0.000 2.428 533 G HA2 0.083 4.042 3.960 -0.001 0.000 0.202 533 G HA3 0.083 4.042 3.960 -0.001 0.000 0.202 533 G C 0.582 175.545 174.900 0.105 0.000 1.247 533 G CA 0.738 45.914 45.100 0.126 0.000 1.020 533 G HN 1.472 nan 8.290 nan 0.000 0.529 534 E N -0.809 119.441 120.200 0.083 0.000 2.265 534 E HA 0.004 4.354 4.350 -0.001 0.000 0.196 534 E C 2.443 179.022 176.600 -0.035 0.000 0.996 534 E CA 1.515 57.903 56.400 -0.020 0.000 0.832 534 E CB -0.055 29.557 29.700 -0.147 0.000 0.756 534 E HN 0.686 nan 8.360 nan 0.000 0.491 535 V N 1.028 120.953 119.914 0.018 0.000 2.759 535 V HA -0.106 4.013 4.120 -0.001 0.000 0.256 535 V C 1.037 177.147 176.094 0.027 0.000 1.080 535 V CA 1.601 63.921 62.300 0.034 0.000 1.101 535 V CB -0.397 31.458 31.823 0.053 0.000 0.698 535 V HN 0.454 nan 8.190 nan 0.000 0.477 536 T N -1.504 113.058 114.554 0.014 0.000 2.934 536 T HA 0.658 5.008 4.350 -0.001 0.000 0.283 536 T C 0.129 174.828 174.700 -0.002 0.000 1.005 536 T CA -0.025 62.068 62.100 -0.011 0.000 1.041 536 T CB 1.567 70.391 68.868 -0.072 0.000 1.042 536 T HN 0.401 nan 8.240 nan 0.000 0.505 537 G N -1.545 107.245 108.800 -0.017 0.000 2.417 537 G HA2 0.574 4.534 3.960 -0.001 0.000 0.334 537 G HA3 0.574 4.534 3.960 -0.001 0.000 0.334 537 G C 0.835 175.711 174.900 -0.040 0.000 1.150 537 G CA -0.361 44.739 45.100 -0.001 0.000 0.923 537 G HN 1.751 nan 8.290 nan 0.000 0.485 538 G N -0.572 108.215 108.800 -0.022 0.000 2.336 538 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.233 538 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.233 538 G C 1.470 176.291 174.900 -0.131 0.000 1.053 538 G CA 0.820 45.886 45.100 -0.057 0.000 0.625 538 G HN 1.153 nan 8.290 nan 0.000 0.511 539 V N 1.552 121.321 119.914 -0.242 0.000 2.287 539 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 539 V C 2.075 177.851 176.094 -0.530 0.000 1.053 539 V CA 2.430 64.459 62.300 -0.453 0.000 1.027 539 V CB -0.486 30.933 31.823 -0.673 0.000 0.646 539 V HN 0.660 nan 8.190 nan 0.000 0.447 540 H N -0.514 118.563 119.070 0.011 0.000 2.517 540 H HA 0.360 4.915 4.556 -0.001 0.000 0.282 540 H C 1.487 176.795 175.328 -0.033 0.000 1.023 540 H CA 0.661 56.711 56.048 0.004 0.000 1.169 540 H CB -0.221 29.566 29.762 0.042 0.000 1.454 540 H HN 0.486 nan 8.280 nan 0.000 0.556 541 G N 1.269 110.069 108.800 -0.001 0.000 2.596 541 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.295 541 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.295 541 G C 1.156 175.969 174.900 -0.145 0.000 1.240 541 G CA 1.034 46.097 45.100 -0.061 0.000 0.985 541 G HN 0.520 nan 8.290 nan 0.000 0.555 542 A N -0.230 122.372 122.820 -0.363 0.000 2.220 542 A HA 0.538 4.858 4.320 -0.001 0.000 0.211 542 A C 0.907 178.267 177.584 -0.374 0.000 1.176 542 A CA 1.656 53.191 52.037 -0.837 0.000 0.834 542 A CB -0.032 nan 19.000 nan 0.000 0.868 542 A HN 1.433 nan 8.150 nan 0.000 0.488 543 N N -0.528 118.072 118.700 -0.167 0.000 2.397 543 N HA 0.320 5.060 4.740 -0.001 0.000 0.291 543 N C -0.912 174.592 175.510 -0.010 0.000 1.065 543 N CA -0.516 52.494 53.050 -0.068 0.000 0.884 543 N CB 1.165 39.608 38.487 -0.073 0.000 1.551 543 N HN 0.222 nan 8.380 nan 0.000 0.487 544 R N 4.217 124.706 120.500 -0.018 0.000 2.297 544 R HA 0.404 4.743 4.340 -0.001 0.000 0.308 544 R C -0.572 175.677 176.300 -0.084 0.000 1.029 544 R CA -0.500 55.558 56.100 -0.070 0.000 0.929 544 R CB 0.567 30.652 30.300 -0.359 0.000 1.046 544 R HN 0.568 nan 8.270 nan 0.000 0.461 545 L N 3.206 124.411 121.223 -0.029 0.000 2.426 545 L HA 0.170 4.509 4.340 -0.001 0.000 0.271 545 L C 1.066 177.903 176.870 -0.056 0.000 1.169 545 L CA -0.058 54.765 54.840 -0.027 0.000 0.836 545 L CB 0.865 42.935 42.059 0.018 0.000 1.112 545 L HN 0.839 nan 8.230 nan 0.000 0.465 546 G N 1.314 110.084 108.800 -0.050 0.000 2.305 546 G HA2 0.347 4.307 3.960 -0.001 0.000 0.243 546 G HA3 0.347 4.307 3.960 -0.001 0.000 0.243 546 G C 0.900 175.796 174.900 -0.007 0.000 1.288 546 G CA 0.438 45.517 45.100 -0.037 0.000 0.901 546 G HN 1.070 nan 8.290 nan 0.000 0.516 547 G N 1.712 110.511 108.800 -0.001 0.000 2.195 547 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.224 547 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.224 547 G C 1.031 175.955 174.900 0.041 0.000 0.990 547 G CA 0.467 45.587 45.100 0.032 0.000 0.639 547 G HN 0.668 nan 8.290 nan 0.000 0.514 548 N N 0.329 119.043 118.700 0.025 0.000 2.395 548 N HA 0.197 4.936 4.740 -0.001 0.000 0.175 548 N C 2.632 178.224 175.510 0.136 0.000 1.029 548 N CA 0.881 53.995 53.050 0.105 0.000 0.897 548 N CB -0.025 38.551 38.487 0.149 0.000 0.991 548 N HN 0.523 nan 8.380 nan 0.000 0.441 549 A N 2.047 124.843 122.820 -0.040 0.000 1.851 549 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 549 A C 1.938 179.590 177.584 0.114 0.000 1.195 549 A CA 1.127 53.165 52.037 0.002 0.000 0.622 549 A CB -0.536 nan 19.000 nan 0.000 0.831 549 A HN 0.134 nan 8.150 nan 0.000 0.444 550 I N 0.223 120.845 120.570 0.086 0.000 2.361 550 I HA -0.183 3.986 4.170 -0.001 0.000 0.251 550 I C 2.973 179.159 176.117 0.114 0.000 1.133 550 I CA 1.771 63.133 61.300 0.103 0.000 1.413 550 I CB -1.675 36.379 38.000 0.089 0.000 1.073 550 I HN 0.474 nan 8.210 nan 0.000 0.424 551 S N 0.600 116.363 115.700 0.106 0.000 2.406 551 S HA -0.183 4.287 4.470 -0.001 0.000 0.224 551 S C 1.859 176.535 174.600 0.127 0.000 1.030 551 S CA 1.263 59.514 58.200 0.086 0.000 0.958 551 S CB -0.318 62.913 63.200 0.052 0.000 0.811 551 S HN 0.435 nan 8.310 nan 0.000 0.489 552 D N 2.132 122.654 120.400 0.202 0.000 2.104 552 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 552 D C 1.902 178.380 176.300 0.297 0.000 0.994 552 D CA 1.876 56.058 54.000 0.304 0.000 0.830 552 D CB -0.472 40.540 40.800 0.354 0.000 0.959 552 D HN 0.654 nan 8.370 nan 0.000 0.452 553 I N -1.536 119.169 120.570 0.226 0.000 2.179 553 I HA -0.198 3.972 4.170 -0.001 0.000 0.242 553 I C 2.127 178.354 176.117 0.183 0.000 1.088 553 I CA 0.995 62.417 61.300 0.203 0.000 1.357 553 I CB -0.767 37.336 38.000 0.171 0.000 1.051 553 I HN -0.040 nan 8.210 nan 0.000 0.409 554 V N 1.950 121.959 119.914 0.160 0.000 2.229 554 V HA -0.249 3.871 4.120 -0.001 0.000 0.243 554 V C 2.780 178.900 176.094 0.043 0.000 1.042 554 V CA 2.839 65.241 62.300 0.170 0.000 1.000 554 V CB -1.200 30.748 31.823 0.209 0.000 0.637 554 V HN 0.525 nan 8.190 nan 0.000 0.446 555 T N -0.845 113.680 114.554 -0.049 0.000 2.653 555 T HA -0.282 4.068 4.350 -0.001 0.000 0.268 555 T C 1.767 176.266 174.700 -0.335 0.000 1.035 555 T CA 2.334 64.285 62.100 -0.249 0.000 1.154 555 T CB -0.506 68.197 68.868 -0.274 0.000 0.862 555 T HN 0.491 nan 8.240 nan 0.000 0.441 556 Y N 1.140 121.431 120.300 -0.015 0.000 2.352 556 Y HA 0.035 4.585 4.550 -0.001 0.000 0.292 556 Y C 2.705 178.606 175.900 0.002 0.000 1.136 556 Y CA 0.633 58.731 58.100 -0.004 0.000 1.227 556 Y CB -0.629 37.846 38.460 0.025 0.000 0.991 556 Y HN 0.280 nan 8.280 nan 0.000 0.545 557 G N -0.167 108.710 108.800 0.128 0.000 2.453 557 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.215 557 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.215 557 G C 1.664 176.585 174.900 0.035 0.000 1.201 557 G CA 0.854 46.025 45.100 0.117 0.000 0.784 557 G HN 0.237 nan 8.290 nan 0.000 0.545 558 R N 0.037 120.492 120.500 -0.076 0.000 2.122 558 R HA -0.149 4.191 4.340 -0.001 0.000 0.236 558 R C 2.698 178.892 176.300 -0.176 0.000 1.129 558 R CA 2.059 58.004 56.100 -0.259 0.000 0.925 558 R CB -0.510 29.366 30.300 -0.707 0.000 0.850 558 R HN 0.467 nan 8.270 nan 0.000 0.431 559 I N 0.335 120.797 120.570 -0.180 0.000 2.091 559 I HA -0.342 3.827 4.170 -0.001 0.000 0.239 559 I C 2.641 178.732 176.117 -0.044 0.000 1.061 559 I CA 1.589 62.826 61.300 -0.104 0.000 1.317 559 I CB -0.674 37.280 38.000 -0.077 0.000 1.031 559 I HN 0.332 nan 8.210 nan 0.000 0.401 560 A N 1.197 124.036 122.820 0.031 0.000 1.927 560 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 560 A C 2.434 179.943 177.584 -0.125 0.000 1.185 560 A CA 2.410 54.452 52.037 0.008 0.000 0.639 560 A CB -1.659 17.405 19.000 0.105 0.000 0.820 560 A HN 0.536 nan 8.150 nan 0.000 0.451 561 G N -0.795 107.966 108.800 -0.066 0.000 2.453 561 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.215 561 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.215 561 G C 1.841 176.672 174.900 -0.115 0.000 1.201 561 G CA 1.783 46.843 45.100 -0.066 0.000 0.784 561 G HN 0.925 nan 8.290 nan 0.000 0.545 562 A N 0.829 123.592 122.820 -0.095 0.000 1.892 562 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 562 A C 2.721 180.228 177.584 -0.128 0.000 1.188 562 A CA 2.662 54.645 52.037 -0.089 0.000 0.631 562 A CB -0.918 18.031 19.000 -0.085 0.000 0.822 562 A HN 0.360 nan 8.150 nan 0.000 0.447 563 S N -0.075 115.507 115.700 -0.196 0.000 2.365 563 S HA -0.139 4.330 4.470 -0.001 0.000 0.225 563 S C 2.264 176.608 174.600 -0.426 0.000 1.039 563 S CA 1.478 59.526 58.200 -0.254 0.000 1.033 563 S CB -0.598 62.447 63.200 -0.258 0.000 0.887 563 S HN 0.881 nan 8.310 nan 0.000 0.447 564 A N 1.145 123.525 122.820 -0.733 0.000 2.015 564 A HA 0.230 4.549 4.320 -0.001 0.000 0.219 564 A C 2.270 179.790 177.584 -0.106 0.000 1.163 564 A CA 1.515 53.215 52.037 -0.562 0.000 0.646 564 A CB -0.807 17.900 19.000 -0.489 0.000 0.806 564 A HN 0.515 nan 8.150 nan 0.000 0.448 565 A N -0.302 122.467 122.820 -0.085 0.000 1.897 565 A HA 0.155 4.474 4.320 -0.001 0.000 0.215 565 A C 2.381 179.986 177.584 0.036 0.000 1.181 565 A CA 2.314 54.348 52.037 -0.004 0.000 0.620 565 A CB -0.828 18.162 19.000 -0.018 0.000 0.821 565 A HN 0.628 nan 8.150 nan 0.000 0.443 566 K N -0.591 119.825 120.400 0.027 0.000 2.063 566 K HA -0.002 4.317 4.320 -0.001 0.000 0.208 566 K C 0.884 177.534 176.600 0.083 0.000 1.048 566 K CA 1.136 57.447 56.287 0.041 0.000 0.928 566 K CB -1.130 31.390 32.500 0.034 0.000 0.713 566 K HN 0.481 nan 8.250 nan 0.000 0.442 567 F N -0.337 119.622 119.950 0.014 0.000 2.553 567 F HA 0.284 4.811 4.527 -0.001 0.000 0.356 567 F C 1.650 177.475 175.800 0.042 0.000 1.142 567 F CA 0.669 58.708 58.000 0.066 0.000 1.322 567 F CB 0.711 39.809 39.000 0.163 0.000 1.126 567 F HN 0.701 nan 8.300 nan 0.000 0.599 568 A N 0.695 123.629 122.820 0.190 0.000 1.282 568 A HA -0.317 4.003 4.320 -0.001 0.000 0.220 568 A C 1.198 178.803 177.584 0.035 0.000 0.471 568 A CA 1.387 53.514 52.037 0.150 0.000 1.097 568 A CB -2.460 16.656 19.000 0.194 0.000 1.470 568 A HN 1.425 nan 8.150 nan 0.000 0.723 569 K N 0.000 120.420 120.400 0.033 0.000 2.780 569 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 569 K CA 0.000 56.288 56.287 0.002 0.000 0.838 569 K CB 0.000 32.503 32.500 0.005 0.000 1.064 569 K HN 0.000 nan 8.250 nan 0.000 0.543