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 1u0f_1_A DATA FIRST_RESID 1 DATA SEQUENCE AALTRNPQFQ KLLEWHRANS ANLKLRELFE ADPERFNNFS LNLNTNHGHI DATA SEQUENCE LVDYSKNLVN KEVMQMLVEL AKSRGVEAAR DNMFSGSKIN YTEDRAVLHV DATA SEQUENCE ALRNRSNTPI KVDGKDVMPE VNRVLDKMKS FCQRVRSGDW KGYTGKSITD DATA SEQUENCE IINIGIGGSD LGPLMVTEAL KPYSKGGPRV WFVSNIDGTH IAKTLASLSP DATA SEQUENCE ETSLFIIASK TFTTQETITN AETAKEWFLE AAKDPSAVAK HFVALSTNTA DATA SEQUENCE KVKEFGIDPQ NMLEFWDWVG GRYSLWSAIG LSIALHVGFD HFEQLLSGAH DATA SEQUENCE WMDQHFLKTP LEKNAPVLLA LLGIWYINCY GCETHALLPY DQYMHRFAAY DATA SEQUENCE FQQGDMESNG KYITKSGARV DHQTGPIVWG EPGTNGQHAF YQLIHQGTKM DATA SEQUENCE IPCDFLIPVQ TQHPIRKGLH HKILLANFLA QTEALMKGKL PEEARKELQA DATA SEQUENCE AGKSPEDLEK LLPHKVFEGN RPTNSIVFTK LTPFILGALI AMYEHKIFVQ DATA SEQUENCE GIMWDINSFD QWGVELGKQL AKKIEPELEG SSAVTSHDSS TNGLISFIKQ DATA SEQUENCE QRDTKL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.079 0.000 1.274 1 A CA 0.000 52.090 52.037 0.088 0.000 0.836 1 A CB 0.000 19.093 19.000 0.155 0.000 0.831 2 A N 1.105 123.964 122.820 0.065 0.000 1.940 2 A HA 0.055 4.404 4.320 0.049 0.000 0.219 2 A C 1.906 179.478 177.584 -0.020 0.000 1.176 2 A CA 2.206 54.259 52.037 0.026 0.000 0.631 2 A CB -0.487 18.526 19.000 0.021 0.000 0.814 2 A HN 1.832 nan 8.150 nan 0.000 0.446 3 L N 0.380 121.550 121.223 -0.089 0.000 2.027 3 L HA -0.122 4.247 4.340 0.049 0.000 0.206 3 L C 2.641 179.301 176.870 -0.351 0.000 1.074 3 L CA 2.929 57.577 54.840 -0.321 0.000 0.745 3 L CB -0.884 40.782 42.059 -0.655 0.000 0.898 3 L HN 0.520 nan 8.230 nan 0.000 0.433 4 T N -3.439 110.983 114.554 -0.220 0.000 3.023 4 T HA -0.074 4.305 4.350 0.049 0.000 0.266 4 T C 1.925 176.711 174.700 0.142 0.000 1.093 4 T CA 0.687 62.792 62.100 0.008 0.000 1.129 4 T CB -0.415 68.520 68.868 0.111 0.000 0.899 4 T HN 0.335 nan 8.240 nan 0.000 0.491 5 R N 1.276 121.823 120.500 0.079 0.000 2.275 5 R HA 0.160 4.530 4.340 0.049 0.000 0.199 5 R C 0.877 177.231 176.300 0.089 0.000 0.989 5 R CA -0.055 56.094 56.100 0.082 0.000 1.016 5 R CB -0.097 30.235 30.300 0.054 0.000 0.918 5 R HN 0.367 nan 8.270 nan 0.000 0.473 6 N N 2.083 120.842 118.700 0.099 0.000 2.475 6 N HA -0.001 4.768 4.740 0.049 0.000 0.267 6 N C -1.772 173.827 175.510 0.148 0.000 1.169 6 N CA -1.309 51.804 53.050 0.105 0.000 0.947 6 N CB 1.481 40.018 38.487 0.084 0.000 1.061 6 N HN -0.082 nan 8.380 nan 0.000 0.466 7 P HA -0.099 nan 4.420 nan 0.000 0.219 7 P C 0.674 178.023 177.300 0.082 0.000 1.150 7 P CA 1.171 64.321 63.100 0.083 0.000 0.814 7 P CB 0.542 32.274 31.700 0.053 0.000 0.787 8 Q N -1.096 118.755 119.800 0.085 0.000 2.167 8 Q HA -0.084 4.285 4.340 0.049 0.000 0.202 8 Q C 1.958 178.021 176.000 0.105 0.000 0.970 8 Q CA 1.160 57.006 55.803 0.071 0.000 0.855 8 Q CB -1.310 27.460 28.738 0.054 0.000 0.911 8 Q HN 0.247 nan 8.270 nan 0.000 0.438 9 F N 1.202 121.165 119.950 0.022 0.000 2.146 9 F HA -0.182 4.376 4.527 0.051 0.000 0.298 9 F C 1.839 177.675 175.800 0.061 0.000 1.096 9 F CA 1.482 59.504 58.000 0.036 0.000 1.275 9 F CB -0.109 38.901 39.000 0.016 0.000 1.008 9 F HN 0.079 nan 8.300 nan 0.000 0.480 10 Q N 0.285 120.084 119.800 -0.001 0.000 2.135 10 Q HA -0.255 4.114 4.340 0.049 0.000 0.204 10 Q C 2.230 178.181 176.000 -0.081 0.000 0.981 10 Q CA 1.832 57.591 55.803 -0.073 0.000 0.856 10 Q CB -0.463 28.309 28.738 0.057 0.000 0.902 10 Q HN 0.462 nan 8.270 nan 0.000 0.425 11 K N 0.979 121.366 120.400 -0.020 0.000 2.026 11 K HA -0.191 4.158 4.320 0.049 0.000 0.208 11 K C 2.095 178.724 176.600 0.050 0.000 1.048 11 K CA 1.009 57.312 56.287 0.026 0.000 0.929 11 K CB -0.134 32.386 32.500 0.034 0.000 0.713 11 K HN 0.115 nan 8.250 nan 0.000 0.439 12 L N 1.166 122.377 121.223 -0.019 0.000 2.012 12 L HA -0.176 4.193 4.340 0.049 0.000 0.210 12 L C 2.182 179.115 176.870 0.105 0.000 1.073 12 L CA 1.327 56.197 54.840 0.049 0.000 0.748 12 L CB -0.537 41.524 42.059 0.004 0.000 0.891 12 L HN 0.249 nan 8.230 nan 0.000 0.431 13 L N -0.344 120.759 121.223 -0.200 0.000 2.046 13 L HA -0.216 4.153 4.340 0.049 0.000 0.208 13 L C 2.438 179.321 176.870 0.022 0.000 1.077 13 L CA 1.894 56.621 54.840 -0.189 0.000 0.747 13 L CB -0.734 41.065 42.059 -0.434 0.000 0.896 13 L HN 0.391 nan 8.230 nan 0.000 0.432 14 E N -1.655 118.563 120.200 0.030 0.000 2.051 14 E HA -0.302 4.078 4.350 0.049 0.000 0.192 14 E C 1.918 178.592 176.600 0.123 0.000 0.991 14 E CA 1.858 58.296 56.400 0.063 0.000 0.799 14 E CB -0.430 29.301 29.700 0.051 0.000 0.748 14 E HN 0.593 nan 8.360 nan 0.000 0.449 15 W N 0.735 122.058 121.300 0.038 0.000 2.335 15 W HA -0.250 4.439 4.660 0.049 0.000 0.311 15 W C 2.415 179.001 176.519 0.112 0.000 1.213 15 W CA 2.151 59.539 57.345 0.072 0.000 1.274 15 W CB -0.353 29.160 29.460 0.087 0.000 1.148 15 W HN 0.264 nan 8.180 nan 0.000 0.498 16 H N 0.660 120.010 119.070 0.468 0.000 2.319 16 H HA -0.169 4.417 4.556 0.050 0.000 0.299 16 H C 2.254 177.543 175.328 -0.066 0.000 1.092 16 H CA 2.352 58.542 56.048 0.237 0.000 1.302 16 H CB -0.191 29.544 29.762 -0.045 0.000 1.373 16 H HN 0.169 nan 8.280 nan 0.000 0.497 17 R N -0.031 120.485 120.500 0.028 0.000 2.083 17 R HA -0.116 4.253 4.340 0.049 0.000 0.237 17 R C 2.555 178.753 176.300 -0.170 0.000 1.137 17 R CA 1.314 57.375 56.100 -0.065 0.000 0.951 17 R CB -0.316 29.976 30.300 -0.015 0.000 0.851 17 R HN 0.341 nan 8.270 nan 0.000 0.434 18 A N 0.467 123.159 122.820 -0.213 0.000 1.970 18 A HA -0.079 4.271 4.320 0.049 0.000 0.216 18 A C 1.259 178.605 177.584 -0.396 0.000 1.170 18 A CA 1.398 53.270 52.037 -0.275 0.000 0.645 18 A CB -0.057 18.779 19.000 -0.274 0.000 0.816 18 A HN 0.376 nan 8.150 nan 0.000 0.447 19 N N -1.572 116.767 118.700 -0.602 0.000 2.266 19 N HA -0.014 4.756 4.740 0.049 0.000 0.217 19 N C 1.585 176.822 175.510 -0.455 0.000 1.211 19 N CA 0.691 53.303 53.050 -0.730 0.000 0.881 19 N CB 0.334 37.847 38.487 -1.623 0.000 1.153 19 N HN 0.399 nan 8.380 nan 0.000 0.489 20 S N 0.941 116.413 115.700 -0.380 0.000 2.400 20 S HA -0.097 4.403 4.470 0.049 0.000 0.232 20 S C 2.083 176.648 174.600 -0.058 0.000 1.025 20 S CA 1.019 59.124 58.200 -0.159 0.000 0.993 20 S CB -0.422 62.343 63.200 -0.725 0.000 0.808 20 S HN 0.297 nan 8.310 nan 0.000 0.478 21 A N 2.240 124.980 122.820 -0.133 0.000 2.070 21 A HA -0.056 4.294 4.320 0.049 0.000 0.220 21 A C 1.879 179.461 177.584 -0.002 0.000 1.159 21 A CA 1.492 53.503 52.037 -0.044 0.000 0.656 21 A CB -0.931 18.028 19.000 -0.069 0.000 0.800 21 A HN 0.800 nan 8.150 nan 0.000 0.453 22 N N -0.819 117.869 118.700 -0.021 0.000 2.412 22 N HA 0.208 4.977 4.740 0.049 0.000 0.184 22 N C -0.375 175.174 175.510 0.065 0.000 1.101 22 N CA -0.200 52.853 53.050 0.005 0.000 0.881 22 N CB 0.073 38.539 38.487 -0.036 0.000 0.969 22 N HN 0.380 nan 8.380 nan 0.000 0.459 23 L N 1.779 123.075 121.223 0.122 0.000 2.313 23 L HA 0.238 4.607 4.340 0.049 0.000 0.282 23 L C -0.033 176.925 176.870 0.147 0.000 1.092 23 L CA 0.068 55.013 54.840 0.175 0.000 0.831 23 L CB 0.482 42.717 42.059 0.294 0.000 1.159 23 L HN -0.042 nan 8.230 nan 0.000 0.442 24 K N 5.349 125.819 120.400 0.117 0.000 2.545 24 K HA 0.297 4.646 4.320 0.049 0.000 0.252 24 K C 0.567 177.234 176.600 0.113 0.000 0.948 24 K CA -0.526 55.825 56.287 0.106 0.000 0.827 24 K CB 2.400 34.949 32.500 0.082 0.000 1.128 24 K HN 0.519 nan 8.250 nan 0.000 0.429 25 L N 1.392 122.696 121.223 0.135 0.000 2.042 25 L HA -0.168 4.201 4.340 0.049 0.000 0.210 25 L C 2.483 179.507 176.870 0.256 0.000 1.076 25 L CA 1.579 56.535 54.840 0.194 0.000 0.749 25 L CB -0.259 41.922 42.059 0.203 0.000 0.893 25 L HN 0.602 nan 8.230 nan 0.000 0.432 26 R N 0.088 120.686 120.500 0.163 0.000 2.096 26 R HA -0.208 4.161 4.340 0.049 0.000 0.240 26 R C 2.194 178.582 176.300 0.147 0.000 1.139 26 R CA 1.926 58.107 56.100 0.135 0.000 0.952 26 R CB -0.142 30.202 30.300 0.074 0.000 0.854 26 R HN 0.496 nan 8.270 nan 0.000 0.436 27 E N 0.056 120.322 120.200 0.111 0.000 2.158 27 E HA -0.138 4.241 4.350 0.049 0.000 0.191 27 E C 2.093 178.734 176.600 0.068 0.000 0.982 27 E CA 0.723 57.172 56.400 0.082 0.000 0.823 27 E CB -0.010 29.728 29.700 0.063 0.000 0.766 27 E HN 0.317 nan 8.360 nan 0.000 0.468 28 L N 0.002 121.256 121.223 0.051 0.000 2.046 28 L HA -0.163 4.206 4.340 0.049 0.000 0.208 28 L C 2.212 179.004 176.870 -0.131 0.000 1.077 28 L CA 1.167 55.966 54.840 -0.067 0.000 0.747 28 L CB -0.315 41.647 42.059 -0.161 0.000 0.896 28 L HN 0.087 nan 8.230 nan 0.000 0.432 29 F N -0.139 119.805 119.950 -0.010 0.000 2.163 29 F HA -0.148 4.409 4.527 0.049 0.000 0.297 29 F C 2.689 178.494 175.800 0.009 0.000 1.094 29 F CA 0.980 58.978 58.000 -0.002 0.000 1.290 29 F CB -0.162 38.833 39.000 -0.009 0.000 1.017 29 F HN 0.003 nan 8.300 nan 0.000 0.483 30 E N 0.144 120.450 120.200 0.176 0.000 2.110 30 E HA -0.171 4.208 4.350 0.049 0.000 0.193 30 E C 2.294 178.935 176.600 0.069 0.000 0.988 30 E CA 1.179 57.641 56.400 0.105 0.000 0.804 30 E CB -0.519 29.227 29.700 0.078 0.000 0.745 30 E HN 0.352 nan 8.360 nan 0.000 0.458 31 A N 0.694 123.543 122.820 0.049 0.000 2.169 31 A HA -0.070 4.280 4.320 0.049 0.000 0.212 31 A C 0.558 178.158 177.584 0.026 0.000 1.153 31 A CA 0.614 52.670 52.037 0.032 0.000 0.756 31 A CB 0.240 19.254 19.000 0.023 0.000 0.813 31 A HN 0.020 nan 8.150 nan 0.000 0.471 32 D N -1.686 118.726 120.400 0.021 0.000 2.330 32 D HA 0.352 5.021 4.640 0.049 0.000 0.249 32 D C -2.426 173.901 176.300 0.046 0.000 1.306 32 D CA -1.641 52.370 54.000 0.018 0.000 0.956 32 D CB 1.255 42.043 40.800 -0.020 0.000 1.261 32 D HN -0.105 nan 8.370 nan 0.000 0.544 33 P HA -0.053 nan 4.420 nan 0.000 0.223 33 P C 0.648 178.013 177.300 0.108 0.000 1.144 33 P CA 0.730 63.884 63.100 0.090 0.000 0.783 33 P CB 0.422 32.162 31.700 0.067 0.000 0.771 34 E N -1.233 119.020 120.200 0.089 0.000 2.465 34 E HA 0.043 4.422 4.350 0.049 0.000 0.191 34 E C 1.747 178.419 176.600 0.119 0.000 1.053 34 E CA -0.063 56.395 56.400 0.097 0.000 0.869 34 E CB -0.142 29.593 29.700 0.058 0.000 0.977 34 E HN 0.287 nan 8.360 nan 0.000 0.483 35 R N 0.143 120.708 120.500 0.108 0.000 2.083 35 R HA -0.170 4.200 4.340 0.049 0.000 0.237 35 R C 2.117 178.527 176.300 0.184 0.000 1.137 35 R CA 1.341 57.482 56.100 0.069 0.000 0.951 35 R CB -0.333 29.751 30.300 -0.361 0.000 0.851 35 R HN 0.152 nan 8.270 nan 0.000 0.434 36 F N 1.641 121.662 119.950 0.119 0.000 2.095 36 F HA -0.222 4.334 4.527 0.049 0.000 0.298 36 F C 1.617 177.455 175.800 0.064 0.000 1.104 36 F CA 2.281 60.357 58.000 0.127 0.000 1.232 36 F CB -0.571 38.517 39.000 0.148 0.000 0.987 36 F HN 0.147 nan 8.300 nan 0.000 0.475 37 N N 0.058 118.758 118.700 -0.001 0.000 2.137 37 N HA -0.244 4.526 4.740 0.049 0.000 0.190 37 N C 1.133 176.513 175.510 -0.216 0.000 1.017 37 N CA 1.615 54.585 53.050 -0.135 0.000 0.859 37 N CB -0.390 38.117 38.487 0.033 0.000 1.002 37 N HN 0.515 nan 8.380 nan 0.000 0.428 38 N N -0.912 117.693 118.700 -0.160 0.000 2.373 38 N HA 0.058 4.827 4.740 0.049 0.000 0.181 38 N C -0.351 174.790 175.510 -0.615 0.000 1.082 38 N CA 0.234 53.093 53.050 -0.318 0.000 0.885 38 N CB 0.421 38.735 38.487 -0.289 0.000 0.977 38 N HN 0.099 nan 8.380 nan 0.000 0.462 39 F N 0.611 120.300 119.950 -0.436 0.000 2.879 39 F HA 0.307 4.864 4.527 0.048 0.000 0.354 39 F C 0.017 175.048 175.800 -1.282 0.000 1.291 39 F CA -0.688 56.799 58.000 -0.855 0.000 1.238 39 F CB 0.462 39.081 39.000 -0.634 0.000 1.005 39 F HN -0.169 nan 8.300 nan 0.000 0.508 40 S N -0.129 115.170 115.700 -0.669 0.000 2.579 40 S HA 0.850 5.349 4.470 0.049 0.000 0.272 40 S C -1.283 173.246 174.600 -0.119 0.000 1.141 40 S CA -0.804 57.141 58.200 -0.424 0.000 0.843 40 S CB 2.169 64.959 63.200 -0.684 0.000 1.122 40 S HN 0.121 nan 8.310 nan 0.000 0.468 41 L N 1.847 123.110 121.223 0.067 0.000 2.381 41 L HA 0.553 4.922 4.340 0.049 0.000 0.274 41 L C -0.441 176.494 176.870 0.109 0.000 0.988 41 L CA -0.538 54.369 54.840 0.111 0.000 0.824 41 L CB 1.863 44.037 42.059 0.192 0.000 1.263 41 L HN 0.897 nan 8.230 nan 0.000 0.410 42 N N 4.146 122.910 118.700 0.106 0.000 2.558 42 N HA 0.455 5.224 4.740 0.049 0.000 0.242 42 N C -1.250 174.355 175.510 0.160 0.000 0.979 42 N CA -0.536 52.607 53.050 0.154 0.000 0.931 42 N CB 0.744 39.330 38.487 0.164 0.000 1.122 42 N HN 0.496 nan 8.380 nan 0.000 0.508 43 L N 2.957 124.253 121.223 0.121 0.000 2.265 43 L HA 0.293 4.662 4.340 0.049 0.000 0.288 43 L C 0.320 177.105 176.870 -0.141 0.000 1.058 43 L CA -0.561 54.317 54.840 0.064 0.000 0.809 43 L CB 0.984 43.071 42.059 0.047 0.000 1.179 43 L HN 0.578 nan 8.230 nan 0.000 0.429 44 N N 1.502 120.085 118.700 -0.195 0.000 2.462 44 N HA 0.081 4.850 4.740 0.049 0.000 0.242 44 N C 0.942 176.247 175.510 -0.342 0.000 1.010 44 N CA -0.268 52.437 53.050 -0.575 0.000 0.939 44 N CB 1.068 39.303 38.487 -0.419 0.000 1.127 44 N HN 0.714 nan 8.380 nan 0.000 0.509 45 T N 0.763 114.951 114.554 -0.610 0.000 3.100 45 T HA 0.096 4.475 4.350 0.049 0.000 0.253 45 T C 0.559 174.982 174.700 -0.461 0.000 1.118 45 T CA 0.418 62.010 62.100 -0.847 0.000 1.058 45 T CB -0.429 67.821 68.868 -1.031 0.000 0.953 45 T HN 0.839 nan 8.240 nan 0.000 0.515 46 N N 0.199 118.647 118.700 -0.420 0.000 2.936 46 N HA -0.168 4.601 4.740 0.049 0.000 0.236 46 N C -0.465 174.525 175.510 -0.866 0.000 0.930 46 N CA 1.250 53.996 53.050 -0.505 0.000 0.966 46 N CB -1.280 36.958 38.487 -0.414 0.000 1.090 46 N HN 0.577 nan 8.380 nan 0.000 0.592 47 H N -0.552 118.264 119.070 -0.423 0.000 2.676 47 H HA 0.527 5.112 4.556 0.049 0.000 0.238 47 H C 0.943 176.107 175.328 -0.274 0.000 1.276 47 H CA 0.543 56.308 56.048 -0.472 0.000 0.983 47 H CB 0.406 29.544 29.762 -1.040 0.000 2.000 47 H HN 0.451 nan 8.280 nan 0.000 0.584 48 G N 0.531 109.272 108.800 -0.098 0.000 2.459 48 G HA2 -0.111 3.878 3.960 0.049 0.000 0.685 48 G HA3 -0.111 3.878 3.960 0.049 0.000 0.685 48 G C -1.707 173.176 174.900 -0.028 0.000 1.303 48 G CA -1.116 44.005 45.100 0.036 0.000 0.907 48 G HN 0.355 nan 8.290 nan 0.000 0.632 49 H N -0.928 118.141 119.070 -0.002 0.000 2.499 49 H HA 0.749 5.334 4.556 0.049 0.000 0.340 49 H C 0.384 175.749 175.328 0.063 0.000 1.148 49 H CA -0.344 55.705 56.048 0.002 0.000 1.215 49 H CB 1.494 31.273 29.762 0.029 0.000 1.529 49 H HN 0.545 nan 8.280 nan 0.000 0.510 50 I N 3.309 123.954 120.570 0.125 0.000 2.410 50 I HA 0.131 4.330 4.170 0.049 0.000 0.286 50 I C -1.023 175.206 176.117 0.187 0.000 1.009 50 I CA -0.825 60.582 61.300 0.178 0.000 1.111 50 I CB 1.453 39.502 38.000 0.082 0.000 1.262 50 I HN 0.197 nan 8.210 nan 0.000 0.443 51 L N 8.765 130.127 121.223 0.231 0.000 2.257 51 L HA 0.476 4.845 4.340 0.049 0.000 0.290 51 L C -0.616 176.400 176.870 0.243 0.000 1.044 51 L CA -0.190 54.784 54.840 0.222 0.000 0.810 51 L CB 1.309 43.509 42.059 0.234 0.000 1.193 51 L HN 0.332 nan 8.230 nan 0.000 0.425 52 V N 4.851 124.898 119.914 0.222 0.000 2.304 52 V HA 0.287 4.436 4.120 0.049 0.000 0.269 52 V C -0.414 175.852 176.094 0.286 0.000 1.036 52 V CA -0.551 61.905 62.300 0.259 0.000 0.840 52 V CB 0.807 32.769 31.823 0.231 0.000 1.036 52 V HN 0.738 nan 8.190 nan 0.000 0.466 53 D N 4.269 124.842 120.400 0.288 0.000 2.412 53 D HA 0.225 4.895 4.640 0.049 0.000 0.224 53 D C 0.172 176.640 176.300 0.279 0.000 1.093 53 D CA -0.535 53.604 54.000 0.231 0.000 0.850 53 D CB 0.947 41.954 40.800 0.345 0.000 1.046 53 D HN 0.627 nan 8.370 nan 0.000 0.507 54 Y N 1.540 121.955 120.300 0.191 0.000 2.681 54 Y HA 0.236 4.816 4.550 0.050 0.000 0.267 54 Y C 1.546 177.570 175.900 0.207 0.000 1.166 54 Y CA -0.194 58.028 58.100 0.203 0.000 1.209 54 Y CB -0.359 38.214 38.460 0.189 0.000 1.161 54 Y HN 0.222 nan 8.280 nan 0.000 0.534 55 S N 0.431 116.162 115.700 0.052 0.000 2.428 55 S HA -0.077 4.422 4.470 0.049 0.000 0.230 55 S C 1.105 175.811 174.600 0.177 0.000 1.014 55 S CA 0.429 58.648 58.200 0.032 0.000 0.957 55 S CB -0.320 62.977 63.200 0.161 0.000 0.784 55 S HN 0.522 nan 8.310 nan 0.000 0.499 56 K N 1.958 122.532 120.400 0.290 0.000 2.745 56 K HA 0.257 4.606 4.320 0.049 0.000 0.223 56 K C -0.393 176.336 176.600 0.215 0.000 1.057 56 K CA -0.148 56.312 56.287 0.288 0.000 1.217 56 K CB -0.183 32.392 32.500 0.125 0.000 0.993 56 K HN 0.386 nan 8.250 nan 0.000 0.478 57 N N 0.923 119.752 118.700 0.214 0.000 2.430 57 N HA 0.221 4.990 4.740 0.049 0.000 0.298 57 N C -0.145 175.514 175.510 0.248 0.000 1.130 57 N CA -0.515 52.717 53.050 0.304 0.000 0.894 57 N CB 1.493 40.215 38.487 0.393 0.000 1.209 57 N HN 0.036 nan 8.380 nan 0.000 0.503 58 L N 2.080 123.549 121.223 0.410 0.000 2.416 58 L HA 0.126 4.496 4.340 0.049 0.000 0.243 58 L C -0.053 177.079 176.870 0.437 0.000 1.373 58 L CA -0.287 54.805 54.840 0.419 0.000 1.227 58 L CB -0.704 41.663 42.059 0.514 0.000 1.428 58 L HN 0.231 nan 8.230 nan 0.000 0.425 59 V N -1.654 118.336 119.914 0.127 0.000 3.114 59 V HA 0.744 4.893 4.120 0.049 0.000 0.308 59 V C -0.844 175.156 176.094 -0.157 0.000 1.168 59 V CA -0.888 61.373 62.300 -0.067 0.000 1.015 59 V CB 2.227 33.968 31.823 -0.137 0.000 1.050 59 V HN 0.455 nan 8.190 nan 0.000 0.433 60 N N 0.570 119.201 118.700 -0.114 0.000 3.167 60 N HA 0.425 5.195 4.740 0.049 0.000 0.323 60 N C 0.573 176.173 175.510 0.150 0.000 1.478 60 N CA -0.451 52.596 53.050 -0.005 0.000 0.753 60 N CB 1.254 39.755 38.487 0.022 0.000 1.721 60 N HN 0.768 nan 8.380 nan 0.000 0.618 61 K N -0.125 120.405 120.400 0.218 0.000 2.044 61 K HA -0.210 4.140 4.320 0.049 0.000 0.210 61 K C 0.944 177.494 176.600 -0.082 0.000 1.049 61 K CA 1.997 58.326 56.287 0.070 0.000 0.927 61 K CB -0.154 32.364 32.500 0.030 0.000 0.713 61 K HN 0.580 nan 8.250 nan 0.000 0.443 62 E N 0.174 120.290 120.200 -0.140 0.000 2.051 62 E HA -0.166 4.214 4.350 0.049 0.000 0.192 62 E C 1.997 178.316 176.600 -0.468 0.000 0.991 62 E CA 1.496 57.732 56.400 -0.272 0.000 0.799 62 E CB -0.145 29.393 29.700 -0.270 0.000 0.748 62 E HN 0.076 nan 8.360 nan 0.000 0.449 63 V N 0.873 120.420 119.914 -0.611 0.000 2.343 63 V HA -0.277 3.873 4.120 0.049 0.000 0.247 63 V C 2.156 177.934 176.094 -0.528 0.000 1.051 63 V CA 1.534 63.358 62.300 -0.792 0.000 1.036 63 V CB -0.406 30.825 31.823 -0.987 0.000 0.654 63 V HN 0.327 nan 8.190 nan 0.000 0.451 64 M N -0.658 118.752 119.600 -0.316 0.000 2.117 64 M HA -0.191 4.318 4.480 0.049 0.000 0.262 64 M C 2.215 178.399 176.300 -0.194 0.000 1.065 64 M CA 1.619 56.797 55.300 -0.204 0.000 1.114 64 M CB -1.305 31.261 32.600 -0.057 0.000 1.361 64 M HN 0.410 nan 8.290 nan 0.000 0.408 65 Q N -0.335 119.350 119.800 -0.190 0.000 2.061 65 Q HA -0.125 4.244 4.340 0.049 0.000 0.204 65 Q C 2.169 178.070 176.000 -0.165 0.000 0.984 65 Q CA 1.540 57.248 55.803 -0.160 0.000 0.846 65 Q CB -0.161 28.492 28.738 -0.142 0.000 0.902 65 Q HN 0.492 nan 8.270 nan 0.000 0.421 66 M N 0.008 119.475 119.600 -0.222 0.000 2.149 66 M HA -0.197 4.312 4.480 0.049 0.000 0.261 66 M C 2.076 178.288 176.300 -0.146 0.000 1.064 66 M CA 1.316 56.501 55.300 -0.190 0.000 1.102 66 M CB -0.234 32.208 32.600 -0.263 0.000 1.369 66 M HN 0.246 nan 8.290 nan 0.000 0.408 67 L N -0.843 120.267 121.223 -0.188 0.000 2.056 67 L HA -0.158 4.211 4.340 0.049 0.000 0.207 67 L C 2.425 179.237 176.870 -0.096 0.000 1.078 67 L CA 0.750 55.511 54.840 -0.132 0.000 0.749 67 L CB -0.586 41.363 42.059 -0.182 0.000 0.901 67 L HN 0.089 nan 8.230 nan 0.000 0.433 68 V N -0.282 119.566 119.914 -0.111 0.000 2.332 68 V HA -0.251 3.899 4.120 0.049 0.000 0.248 68 V C 2.536 178.588 176.094 -0.070 0.000 1.055 68 V CA 1.624 63.870 62.300 -0.089 0.000 1.038 68 V CB -0.515 31.250 31.823 -0.096 0.000 0.651 68 V HN 0.447 nan 8.190 nan 0.000 0.450 69 E N -0.138 120.020 120.200 -0.070 0.000 2.118 69 E HA -0.233 4.146 4.350 0.049 0.000 0.195 69 E C 2.132 178.714 176.600 -0.031 0.000 0.992 69 E CA 1.175 57.545 56.400 -0.050 0.000 0.804 69 E CB -0.467 29.203 29.700 -0.049 0.000 0.741 69 E HN 0.483 nan 8.360 nan 0.000 0.458 70 L N 1.126 122.336 121.223 -0.023 0.000 2.017 70 L HA -0.095 4.275 4.340 0.049 0.000 0.208 70 L C 2.264 179.125 176.870 -0.016 0.000 1.073 70 L CA 2.099 56.943 54.840 0.007 0.000 0.745 70 L CB -0.840 41.247 42.059 0.048 0.000 0.894 70 L HN 0.048 nan 8.230 nan 0.000 0.432 71 A N -0.601 122.198 122.820 -0.036 0.000 1.908 71 A HA -0.271 4.078 4.320 0.049 0.000 0.218 71 A C 2.352 179.913 177.584 -0.038 0.000 1.181 71 A CA 2.161 54.172 52.037 -0.044 0.000 0.627 71 A CB -0.559 18.414 19.000 -0.044 0.000 0.818 71 A HN 0.528 nan 8.150 nan 0.000 0.445 72 K N 0.098 120.474 120.400 -0.040 0.000 2.026 72 K HA -0.132 4.218 4.320 0.049 0.000 0.208 72 K C 2.414 178.997 176.600 -0.030 0.000 1.048 72 K CA 1.681 57.944 56.287 -0.039 0.000 0.929 72 K CB -0.229 32.244 32.500 -0.044 0.000 0.713 72 K HN 0.656 nan 8.250 nan 0.000 0.439 73 S N 0.567 116.255 115.700 -0.021 0.000 2.453 73 S HA -0.036 4.464 4.470 0.049 0.000 0.231 73 S C 1.671 176.263 174.600 -0.012 0.000 1.005 73 S CA 0.563 58.756 58.200 -0.011 0.000 0.949 73 S CB 0.015 63.217 63.200 0.003 0.000 0.774 73 S HN 0.129 nan 8.310 nan 0.000 0.510 74 R N 0.943 121.430 120.500 -0.021 0.000 2.317 74 R HA 0.249 4.619 4.340 0.049 0.000 0.208 74 R C 1.444 177.727 176.300 -0.028 0.000 0.914 74 R CA 0.549 56.632 56.100 -0.029 0.000 1.060 74 R CB -0.831 29.437 30.300 -0.052 0.000 1.015 74 R HN 0.647 nan 8.270 nan 0.000 0.498 75 G N 0.944 109.730 108.800 -0.023 0.000 2.225 75 G HA2 -0.249 3.740 3.960 0.049 0.000 0.264 75 G HA3 -0.249 3.740 3.960 0.049 0.000 0.264 75 G C 0.856 175.753 174.900 -0.006 0.000 1.060 75 G CA 0.359 45.449 45.100 -0.016 0.000 0.833 75 G HN 0.192 nan 8.290 nan 0.000 0.498 76 V N -0.337 119.571 119.914 -0.010 0.000 2.343 76 V HA -0.176 3.974 4.120 0.049 0.000 0.247 76 V C 2.615 178.736 176.094 0.045 0.000 1.051 76 V CA 2.854 65.170 62.300 0.027 0.000 1.036 76 V CB -0.374 31.465 31.823 0.026 0.000 0.654 76 V HN 0.670 nan 8.190 nan 0.000 0.451 77 E N 0.162 120.344 120.200 -0.031 0.000 2.051 77 E HA -0.176 4.203 4.350 0.049 0.000 0.192 77 E C 2.334 178.886 176.600 -0.080 0.000 0.991 77 E CA 1.308 57.647 56.400 -0.102 0.000 0.799 77 E CB -0.351 29.270 29.700 -0.132 0.000 0.748 77 E HN 0.595 nan 8.360 nan 0.000 0.449 78 A N 1.365 124.163 122.820 -0.038 0.000 1.933 78 A HA -0.100 4.249 4.320 0.049 0.000 0.218 78 A C 2.364 179.972 177.584 0.041 0.000 1.175 78 A CA 1.621 53.647 52.037 -0.019 0.000 0.628 78 A CB -0.599 18.393 19.000 -0.014 0.000 0.814 78 A HN 0.294 nan 8.150 nan 0.000 0.444 79 A N -0.181 122.703 122.820 0.107 0.000 1.902 79 A HA -0.166 4.183 4.320 0.049 0.000 0.217 79 A C 2.264 180.090 177.584 0.404 0.000 1.181 79 A CA 1.698 53.881 52.037 0.243 0.000 0.623 79 A CB -0.537 18.594 19.000 0.218 0.000 0.818 79 A HN 0.564 nan 8.150 nan 0.000 0.443 80 R N -0.204 120.504 120.500 0.347 0.000 2.080 80 R HA -0.199 4.171 4.340 0.049 0.000 0.236 80 R C 1.405 177.686 176.300 -0.032 0.000 1.137 80 R CA 2.096 58.258 56.100 0.104 0.000 0.943 80 R CB -0.514 29.641 30.300 -0.242 0.000 0.846 80 R HN 0.428 nan 8.270 nan 0.000 0.431 81 D N 0.146 120.477 120.400 -0.115 0.000 2.149 81 D HA -0.139 4.530 4.640 0.049 0.000 0.198 81 D C 1.557 177.842 176.300 -0.024 0.000 0.990 81 D CA 1.394 55.313 54.000 -0.135 0.000 0.839 81 D CB -0.499 40.210 40.800 -0.152 0.000 0.948 81 D HN 0.455 nan 8.370 nan 0.000 0.460 82 N N -0.084 118.629 118.700 0.021 0.000 2.120 82 N HA -0.109 4.660 4.740 0.049 0.000 0.188 82 N C 1.864 177.383 175.510 0.016 0.000 1.024 82 N CA 0.642 53.711 53.050 0.031 0.000 0.852 82 N CB -0.070 38.459 38.487 0.070 0.000 1.003 82 N HN 0.105 nan 8.380 nan 0.000 0.424 83 M N 0.113 119.735 119.600 0.036 0.000 2.065 83 M HA -0.178 4.331 4.480 0.049 0.000 0.259 83 M C 1.180 177.372 176.300 -0.179 0.000 1.069 83 M CA 1.744 56.975 55.300 -0.114 0.000 1.110 83 M CB -0.103 32.333 32.600 -0.274 0.000 1.328 83 M HN 0.060 nan 8.290 nan 0.000 0.405 84 F N 0.318 120.103 119.950 -0.276 0.000 2.293 84 F HA -0.124 4.434 4.527 0.051 0.000 0.300 84 F C 2.721 178.381 175.800 -0.233 0.000 1.086 84 F CA 1.552 59.391 58.000 -0.269 0.000 1.375 84 F CB -0.548 38.295 39.000 -0.262 0.000 1.045 84 F HN 0.386 nan 8.300 nan 0.000 0.516 85 S N -1.088 114.597 115.700 -0.024 0.000 2.575 85 S HA 0.354 4.853 4.470 0.049 0.000 0.215 85 S C 1.648 176.168 174.600 -0.134 0.000 0.966 85 S CA 0.355 58.508 58.200 -0.077 0.000 0.911 85 S CB -0.049 63.116 63.200 -0.059 0.000 0.780 85 S HN 0.533 nan 8.310 nan 0.000 0.514 86 G N 0.805 109.497 108.800 -0.180 0.000 2.132 86 G HA2 -0.236 3.754 3.960 0.049 0.000 0.234 86 G HA3 -0.236 3.754 3.960 0.049 0.000 0.234 86 G C 0.072 174.888 174.900 -0.140 0.000 0.989 86 G CA 0.029 44.993 45.100 -0.227 0.000 0.676 86 G HN 0.629 nan 8.290 nan 0.000 0.522 87 S N -0.043 115.606 115.700 -0.084 0.000 2.573 87 S HA 0.285 4.784 4.470 0.049 0.000 0.277 87 S C 0.871 175.467 174.600 -0.007 0.000 1.346 87 S CA 0.105 58.288 58.200 -0.028 0.000 1.034 87 S CB 0.843 64.046 63.200 0.005 0.000 0.879 87 S HN 0.407 nan 8.310 nan 0.000 0.528 88 K N 2.351 122.773 120.400 0.036 0.000 2.502 88 K HA 0.140 4.489 4.320 0.049 0.000 0.244 88 K C 1.053 177.730 176.600 0.129 0.000 1.249 88 K CA -0.028 56.302 56.287 0.072 0.000 1.193 88 K CB -0.589 31.963 32.500 0.086 0.000 1.674 88 K HN 0.606 nan 8.250 nan 0.000 0.302 89 I N -2.347 118.296 120.570 0.121 0.000 2.928 89 I HA -0.080 4.119 4.170 0.049 0.000 0.266 89 I C 0.641 176.911 176.117 0.255 0.000 1.234 89 I CA 0.444 61.880 61.300 0.226 0.000 1.483 89 I CB -0.108 38.030 38.000 0.229 0.000 1.097 89 I HN 0.242 nan 8.210 nan 0.000 0.455 90 N N 1.386 120.173 118.700 0.145 0.000 2.671 90 N HA -0.003 4.767 4.740 0.049 0.000 0.274 90 N C 0.945 176.501 175.510 0.076 0.000 1.188 90 N CA -0.285 52.817 53.050 0.087 0.000 1.065 90 N CB 0.124 38.681 38.487 0.116 0.000 1.415 90 N HN 0.537 nan 8.380 nan 0.000 0.511 91 Y N 0.465 120.885 120.300 0.199 0.000 2.395 91 Y HA -0.013 4.570 4.550 0.056 0.000 0.293 91 Y C 2.432 178.444 175.900 0.187 0.000 1.123 91 Y CA 0.798 58.997 58.100 0.164 0.000 1.227 91 Y CB -0.709 37.833 38.460 0.136 0.000 1.012 91 Y HN 0.294 nan 8.280 nan 0.000 0.552 92 T N -1.983 112.664 114.554 0.156 0.000 2.951 92 T HA -0.054 4.325 4.350 0.049 0.000 0.268 92 T C 1.225 176.153 174.700 0.380 0.000 1.073 92 T CA 1.339 63.640 62.100 0.336 0.000 1.134 92 T CB -0.247 68.923 68.868 0.504 0.000 0.884 92 T HN 0.577 nan 8.240 nan 0.000 0.479 93 E N 0.566 120.932 120.200 0.276 0.000 2.489 93 E HA 0.125 4.505 4.350 0.049 0.000 0.204 93 E C -0.141 176.571 176.600 0.186 0.000 1.006 93 E CA 0.012 56.561 56.400 0.248 0.000 0.936 93 E CB 0.207 29.988 29.700 0.134 0.000 1.002 93 E HN 0.422 nan 8.360 nan 0.000 0.488 94 D N 1.617 122.127 120.400 0.182 0.000 2.737 94 D HA -0.191 4.478 4.640 0.049 0.000 0.238 94 D C -0.919 175.466 176.300 0.142 0.000 1.157 94 D CA 0.819 54.915 54.000 0.160 0.000 0.694 94 D CB -0.666 40.220 40.800 0.144 0.000 1.021 94 D HN 0.110 nan 8.370 nan 0.000 0.420 95 R N -0.151 120.433 120.500 0.140 0.000 2.795 95 R HA 0.841 5.210 4.340 0.049 0.000 0.275 95 R C 0.113 176.487 176.300 0.123 0.000 0.981 95 R CA -0.497 55.693 56.100 0.150 0.000 0.917 95 R CB 1.592 31.988 30.300 0.160 0.000 1.202 95 R HN 0.160 nan 8.270 nan 0.000 0.469 96 A N 1.200 124.099 122.820 0.131 0.000 2.327 96 A HA 0.410 4.760 4.320 0.049 0.000 0.255 96 A C -0.355 177.252 177.584 0.038 0.000 1.099 96 A CA -0.228 51.826 52.037 0.028 0.000 0.801 96 A CB 0.588 19.526 19.000 -0.104 0.000 1.062 96 A HN 0.368 nan 8.150 nan 0.000 0.496 97 V N 1.324 121.151 119.914 -0.146 0.000 2.385 97 V HA 0.312 4.461 4.120 0.049 0.000 0.277 97 V C -0.288 175.578 176.094 -0.379 0.000 1.012 97 V CA 0.133 62.263 62.300 -0.283 0.000 0.832 97 V CB 0.576 31.964 31.823 -0.725 0.000 1.028 97 V HN 0.706 nan 8.190 nan 0.000 0.436 98 L N 4.759 125.899 121.223 -0.138 0.000 3.291 98 L HA 0.290 4.659 4.340 0.049 0.000 0.307 98 L C 1.864 178.708 176.870 -0.045 0.000 1.303 98 L CA -0.262 54.401 54.840 -0.295 0.000 0.949 98 L CB 0.171 41.849 42.059 -0.635 0.000 1.375 98 L HN 0.809 nan 8.230 nan 0.000 0.596 99 H N -0.499 118.591 119.070 0.035 0.000 2.457 99 H HA -0.125 4.461 4.556 0.049 0.000 0.297 99 H C 1.967 177.218 175.328 -0.128 0.000 1.092 99 H CA 1.725 57.820 56.048 0.080 0.000 1.309 99 H CB -0.714 29.130 29.762 0.136 0.000 1.382 99 H HN 0.427 nan 8.280 nan 0.000 0.535 100 V N -0.377 119.222 119.914 -0.524 0.000 2.594 100 V HA -0.025 4.124 4.120 0.049 0.000 0.253 100 V C 2.786 178.713 176.094 -0.279 0.000 1.069 100 V CA 1.337 63.358 62.300 -0.465 0.000 1.082 100 V CB -1.166 30.154 31.823 -0.838 0.000 0.680 100 V HN 0.497 nan 8.190 nan 0.000 0.469 101 A N 0.852 123.518 122.820 -0.256 0.000 1.930 101 A HA 0.029 4.378 4.320 0.049 0.000 0.217 101 A C 2.201 179.777 177.584 -0.012 0.000 1.175 101 A CA 1.869 53.800 52.037 -0.177 0.000 0.627 101 A CB -0.631 18.168 19.000 -0.336 0.000 0.815 101 A HN 0.589 nan 8.150 nan 0.000 0.443 102 L N -0.235 121.063 121.223 0.125 0.000 2.127 102 L HA -0.171 4.198 4.340 0.049 0.000 0.211 102 L C 2.331 179.279 176.870 0.130 0.000 1.089 102 L CA 1.618 56.604 54.840 0.243 0.000 0.757 102 L CB -0.407 41.884 42.059 0.387 0.000 0.899 102 L HN 0.550 nan 8.230 nan 0.000 0.434 103 R N -0.240 120.259 120.500 -0.002 0.000 2.586 103 R HA 0.072 4.441 4.340 0.049 0.000 0.336 103 R C 0.059 176.276 176.300 -0.140 0.000 1.060 103 R CA -0.092 55.967 56.100 -0.068 0.000 1.079 103 R CB -0.932 29.267 30.300 -0.168 0.000 1.317 103 R HN 0.296 nan 8.270 nan 0.000 0.568 104 N N 2.043 120.658 118.700 -0.143 0.000 2.671 104 N HA 0.013 4.782 4.740 0.049 0.000 0.274 104 N C 0.249 175.513 175.510 -0.411 0.000 1.188 104 N CA -0.363 52.534 53.050 -0.255 0.000 1.065 104 N CB 0.522 38.944 38.487 -0.108 0.000 1.415 104 N HN 0.057 nan 8.380 nan 0.000 0.511 105 R N 0.904 120.921 120.500 -0.805 0.000 2.148 105 R HA -0.048 4.321 4.340 0.049 0.000 0.227 105 R C 1.630 177.775 176.300 -0.259 0.000 1.103 105 R CA 0.701 56.544 56.100 -0.429 0.000 0.983 105 R CB -0.678 29.427 30.300 -0.326 0.000 0.874 105 R HN 0.433 nan 8.270 nan 0.000 0.451 106 S N 1.343 116.868 115.700 -0.292 0.000 2.442 106 S HA -0.069 4.430 4.470 0.049 0.000 0.236 106 S C 0.494 175.074 174.600 -0.033 0.000 1.007 106 S CA 0.510 58.690 58.200 -0.033 0.000 0.965 106 S CB -0.173 63.094 63.200 0.111 0.000 0.773 106 S HN 0.334 nan 8.310 nan 0.000 0.504 107 N N 0.987 119.646 118.700 -0.067 0.000 2.753 107 N HA -0.130 4.639 4.740 0.049 0.000 0.251 107 N C -0.104 175.386 175.510 -0.034 0.000 1.097 107 N CA 1.359 54.382 53.050 -0.045 0.000 0.786 107 N CB -2.139 36.333 38.487 -0.025 0.000 1.137 107 N HN 0.715 nan 8.380 nan 0.000 0.566 108 T N -0.317 114.223 114.554 -0.024 0.000 2.908 108 T HA 0.263 4.643 4.350 0.049 0.000 0.301 108 T C -2.191 172.480 174.700 -0.049 0.000 1.019 108 T CA -1.012 61.072 62.100 -0.025 0.000 1.152 108 T CB 1.121 69.983 68.868 -0.010 0.000 0.966 108 T HN 0.022 nan 8.240 nan 0.000 0.540 109 P HA 0.294 nan 4.420 nan 0.000 0.265 109 P C -0.621 176.619 177.300 -0.101 0.000 1.193 109 P CA -0.126 62.929 63.100 -0.076 0.000 0.765 109 P CB 0.361 32.023 31.700 -0.064 0.000 0.823 110 I N 3.141 123.623 120.570 -0.146 0.000 2.439 110 I HA 0.279 4.478 4.170 0.049 0.000 0.285 110 I C 0.420 176.401 176.117 -0.228 0.000 1.021 110 I CA -0.696 60.487 61.300 -0.195 0.000 1.091 110 I CB 1.858 39.701 38.000 -0.261 0.000 1.242 110 I HN 0.058 nan 8.210 nan 0.000 0.439 111 K N 5.537 125.824 120.400 -0.188 0.000 2.183 111 K HA 0.679 5.028 4.320 0.049 0.000 0.274 111 K C -1.007 175.476 176.600 -0.194 0.000 1.009 111 K CA -0.723 55.464 56.287 -0.167 0.000 0.888 111 K CB 2.635 35.071 32.500 -0.107 0.000 1.078 111 K HN 0.257 nan 8.250 nan 0.000 0.459 112 V N 3.325 123.127 119.914 -0.187 0.000 2.444 112 V HA 0.089 4.238 4.120 0.049 0.000 0.294 112 V C -0.431 175.631 176.094 -0.054 0.000 1.022 112 V CA -0.734 61.480 62.300 -0.143 0.000 0.850 112 V CB 1.388 33.095 31.823 -0.194 0.000 0.992 112 V HN 0.878 nan 8.190 nan 0.000 0.426 113 D N 4.216 124.599 120.400 -0.028 0.000 2.699 113 D HA -0.188 4.482 4.640 0.049 0.000 0.239 113 D C 1.305 177.597 176.300 -0.013 0.000 1.136 113 D CA 1.499 55.498 54.000 -0.003 0.000 0.668 113 D CB -1.018 39.797 40.800 0.025 0.000 1.060 113 D HN 1.449 nan 8.370 nan 0.000 0.429 114 G N -0.088 108.694 108.800 -0.030 0.000 2.168 114 G HA2 -0.378 3.611 3.960 0.049 0.000 0.263 114 G HA3 -0.378 3.611 3.960 0.049 0.000 0.263 114 G C 0.301 175.180 174.900 -0.036 0.000 0.977 114 G CA 0.980 46.062 45.100 -0.031 0.000 0.659 114 G HN 0.616 nan 8.290 nan 0.000 0.533 115 K N 0.498 120.871 120.400 -0.045 0.000 2.376 115 K HA 0.439 4.788 4.320 0.049 0.000 0.257 115 K C -0.950 175.601 176.600 -0.082 0.000 0.939 115 K CA -0.895 55.365 56.287 -0.046 0.000 0.809 115 K CB 1.059 33.546 32.500 -0.021 0.000 1.121 115 K HN 0.023 nan 8.250 nan 0.000 0.425 116 D N 3.117 123.469 120.400 -0.080 0.000 2.425 116 D HA -0.036 4.633 4.640 0.049 0.000 0.247 116 D C 1.019 177.240 176.300 -0.132 0.000 1.147 116 D CA -0.134 53.800 54.000 -0.110 0.000 0.879 116 D CB 1.439 42.191 40.800 -0.080 0.000 1.179 116 D HN 0.317 nan 8.370 nan 0.000 0.456 117 V N 2.047 121.836 119.914 -0.207 0.000 3.406 117 V HA -0.051 4.098 4.120 0.049 0.000 0.263 117 V C 1.923 177.898 176.094 -0.199 0.000 1.172 117 V CA 0.209 62.360 62.300 -0.248 0.000 1.140 117 V CB -0.351 31.199 31.823 -0.454 0.000 0.784 117 V HN 0.425 nan 8.190 nan 0.000 0.467 118 M N 0.880 120.393 119.600 -0.146 0.000 2.117 118 M HA 0.050 4.559 4.480 0.049 0.000 0.262 118 M C 0.212 176.491 176.300 -0.034 0.000 1.065 118 M CA 1.428 56.677 55.300 -0.086 0.000 1.114 118 M CB -2.623 29.933 32.600 -0.072 0.000 1.361 118 M HN 0.324 nan 8.290 nan 0.000 0.408 119 P HA -0.165 nan 4.420 nan 0.000 0.216 119 P C 1.484 178.810 177.300 0.044 0.000 1.153 119 P CA 1.273 64.380 63.100 0.012 0.000 0.858 119 P CB -0.102 31.602 31.700 0.007 0.000 0.789 120 E N -0.746 119.462 120.200 0.014 0.000 2.107 120 E HA -0.067 4.313 4.350 0.049 0.000 0.191 120 E C 2.121 178.834 176.600 0.189 0.000 0.982 120 E CA 0.704 57.166 56.400 0.102 0.000 0.809 120 E CB -0.822 28.921 29.700 0.072 0.000 0.756 120 E HN 0.067 nan 8.360 nan 0.000 0.459 121 V N 2.554 122.476 119.914 0.014 0.000 2.287 121 V HA -0.268 3.881 4.120 0.049 0.000 0.248 121 V C 1.960 178.215 176.094 0.268 0.000 1.053 121 V CA 1.781 64.203 62.300 0.202 0.000 1.027 121 V CB -0.491 31.400 31.823 0.114 0.000 0.646 121 V HN 0.219 nan 8.190 nan 0.000 0.447 122 N N -0.215 118.585 118.700 0.167 0.000 2.270 122 N HA -0.130 4.640 4.740 0.049 0.000 0.181 122 N C 1.963 177.571 175.510 0.165 0.000 1.016 122 N CA 1.054 54.200 53.050 0.161 0.000 0.870 122 N CB -0.450 38.099 38.487 0.102 0.000 0.979 122 N HN 0.442 nan 8.380 nan 0.000 0.431 123 R N 1.089 121.687 120.500 0.163 0.000 2.081 123 R HA -0.057 4.312 4.340 0.049 0.000 0.235 123 R C 1.686 178.087 176.300 0.167 0.000 1.131 123 R CA 1.119 57.308 56.100 0.148 0.000 0.960 123 R CB -0.178 30.210 30.300 0.147 0.000 0.856 123 R HN -0.016 nan 8.270 nan 0.000 0.436 124 V N 1.529 121.594 119.914 0.250 0.000 2.358 124 V HA -0.220 3.930 4.120 0.049 0.000 0.246 124 V C 2.453 178.668 176.094 0.202 0.000 1.047 124 V CA 1.457 63.893 62.300 0.225 0.000 1.035 124 V CB -0.380 31.623 31.823 0.300 0.000 0.658 124 V HN 0.314 nan 8.190 nan 0.000 0.452 125 L N -0.155 121.231 121.223 0.271 0.000 2.042 125 L HA -0.210 4.160 4.340 0.049 0.000 0.210 125 L C 2.407 179.339 176.870 0.104 0.000 1.076 125 L CA 1.643 56.681 54.840 0.331 0.000 0.749 125 L CB -0.760 41.568 42.059 0.448 0.000 0.893 125 L HN 0.338 nan 8.230 nan 0.000 0.432 126 D N 0.167 120.605 120.400 0.064 0.000 2.123 126 D HA -0.173 4.496 4.640 0.049 0.000 0.196 126 D C 2.203 178.452 176.300 -0.085 0.000 0.992 126 D CA 1.205 55.178 54.000 -0.045 0.000 0.833 126 D CB -0.071 40.739 40.800 0.016 0.000 0.954 126 D HN 0.283 nan 8.370 nan 0.000 0.455 127 K N -0.045 120.348 120.400 -0.011 0.000 2.057 127 K HA -0.041 4.308 4.320 0.049 0.000 0.207 127 K C 2.296 178.882 176.600 -0.024 0.000 1.049 127 K CA 0.845 57.128 56.287 -0.007 0.000 0.931 127 K CB -0.121 32.386 32.500 0.011 0.000 0.714 127 K HN 0.162 nan 8.250 nan 0.000 0.440 128 M N 0.866 120.449 119.600 -0.028 0.000 2.080 128 M HA -0.208 4.301 4.480 0.049 0.000 0.260 128 M C 2.378 178.575 176.300 -0.172 0.000 1.068 128 M CA 1.621 56.915 55.300 -0.009 0.000 1.109 128 M CB -0.317 32.355 32.600 0.119 0.000 1.342 128 M HN 0.055 nan 8.290 nan 0.000 0.405 129 K N -0.046 119.977 120.400 -0.628 0.000 2.032 129 K HA -0.192 4.157 4.320 0.049 0.000 0.209 129 K C 2.238 178.647 176.600 -0.318 0.000 1.048 129 K CA 1.908 57.646 56.287 -0.916 0.000 0.927 129 K CB -0.191 31.546 32.500 -1.271 0.000 0.712 129 K HN 0.196 nan 8.250 nan 0.000 0.441 130 S N -0.211 115.384 115.700 -0.176 0.000 2.368 130 S HA -0.170 4.329 4.470 0.049 0.000 0.225 130 S C 1.799 176.422 174.600 0.038 0.000 1.030 130 S CA 1.100 59.276 58.200 -0.040 0.000 0.999 130 S CB -0.492 62.713 63.200 0.008 0.000 0.844 130 S HN 0.451 nan 8.310 nan 0.000 0.459 131 F N 1.835 121.717 119.950 -0.114 0.000 2.134 131 F HA -0.063 4.493 4.527 0.050 0.000 0.299 131 F C 2.517 178.225 175.800 -0.152 0.000 1.097 131 F CA 1.064 58.977 58.000 -0.144 0.000 1.264 131 F CB -1.044 37.836 39.000 -0.201 0.000 1.001 131 F HN 0.321 nan 8.300 nan 0.000 0.479 132 C N 0.267 119.468 119.300 -0.166 0.000 2.429 132 C HA -0.191 4.298 4.460 0.049 0.000 0.277 132 C C 2.832 177.717 174.990 -0.175 0.000 1.262 132 C CA 1.274 60.169 59.018 -0.205 0.000 1.733 132 C CB -1.140 26.587 27.740 -0.022 0.000 2.010 132 C HN 0.549 nan 8.230 nan 0.000 0.483 133 Q N 1.047 120.785 119.800 -0.104 0.000 2.061 133 Q HA -0.188 4.182 4.340 0.049 0.000 0.204 133 Q C 2.423 178.383 176.000 -0.065 0.000 0.984 133 Q CA 1.699 57.465 55.803 -0.060 0.000 0.846 133 Q CB -0.323 28.396 28.738 -0.031 0.000 0.902 133 Q HN 0.646 nan 8.270 nan 0.000 0.421 134 R N -0.617 119.839 120.500 -0.073 0.000 2.081 134 R HA -0.090 4.280 4.340 0.049 0.000 0.235 134 R C 2.455 178.729 176.300 -0.044 0.000 1.131 134 R CA 1.475 57.581 56.100 0.010 0.000 0.960 134 R CB -0.274 30.131 30.300 0.174 0.000 0.856 134 R HN 0.139 nan 8.270 nan 0.000 0.436 135 V N 0.835 120.564 119.914 -0.309 0.000 2.323 135 V HA -0.190 3.959 4.120 0.049 0.000 0.244 135 V C 2.259 178.258 176.094 -0.157 0.000 1.041 135 V CA 1.628 63.731 62.300 -0.328 0.000 1.025 135 V CB -0.427 30.973 31.823 -0.705 0.000 0.656 135 V HN 0.269 nan 8.190 nan 0.000 0.451 136 R N 0.821 121.231 120.500 -0.149 0.000 2.148 136 R HA -0.102 4.268 4.340 0.049 0.000 0.227 136 R C 2.459 178.738 176.300 -0.035 0.000 1.103 136 R CA 1.465 57.520 56.100 -0.076 0.000 0.983 136 R CB -0.408 29.856 30.300 -0.059 0.000 0.874 136 R HN 0.677 nan 8.270 nan 0.000 0.451 137 S N -0.940 114.744 115.700 -0.027 0.000 2.481 137 S HA 0.039 4.538 4.470 0.049 0.000 0.231 137 S C 1.546 176.150 174.600 0.008 0.000 0.996 137 S CA 0.706 58.904 58.200 -0.004 0.000 0.942 137 S CB 0.385 63.586 63.200 0.003 0.000 0.768 137 S HN 0.504 nan 8.310 nan 0.000 0.520 138 G N 0.915 109.722 108.800 0.013 0.000 2.175 138 G HA2 -0.251 3.738 3.960 0.049 0.000 0.244 138 G HA3 -0.251 3.738 3.960 0.049 0.000 0.244 138 G C 0.448 175.377 174.900 0.048 0.000 0.982 138 G CA 0.387 45.504 45.100 0.029 0.000 0.641 138 G HN 0.496 nan 8.290 nan 0.000 0.527 139 D N -0.838 119.596 120.400 0.057 0.000 2.144 139 D HA -0.012 4.658 4.640 0.049 0.000 0.200 139 D C 1.173 177.531 176.300 0.095 0.000 0.978 139 D CA 0.520 54.557 54.000 0.063 0.000 0.833 139 D CB -0.068 40.769 40.800 0.062 0.000 0.961 139 D HN 0.516 nan 8.370 nan 0.000 0.470 140 W N 2.617 123.881 121.300 -0.061 0.000 2.368 140 W HA 0.115 4.805 4.660 0.050 0.000 0.316 140 W C -0.200 176.289 176.519 -0.050 0.000 1.375 140 W CA 0.000 57.312 57.345 -0.056 0.000 1.261 140 W CB 0.379 29.772 29.460 -0.111 0.000 1.298 140 W HN -0.255 nan 8.180 nan 0.000 0.539 141 K N 4.433 124.718 120.400 -0.192 0.000 2.203 141 K HA 0.498 4.847 4.320 0.049 0.000 0.251 141 K C 0.453 176.986 176.600 -0.111 0.000 0.944 141 K CA -0.602 55.634 56.287 -0.086 0.000 0.829 141 K CB 1.718 34.164 32.500 -0.091 0.000 1.125 141 K HN 0.608 nan 8.250 nan 0.000 0.430 142 G N 0.367 109.186 108.800 0.031 0.000 2.563 142 G HA2 0.089 4.078 3.960 0.049 0.000 0.283 142 G HA3 0.089 4.078 3.960 0.049 0.000 0.283 142 G C 0.667 175.730 174.900 0.272 0.000 1.309 142 G CA -0.222 44.968 45.100 0.150 0.000 1.022 142 G HN 0.720 nan 8.290 nan 0.000 0.501 143 Y N -1.963 118.680 120.300 0.573 0.000 2.497 143 Y HA 0.008 4.588 4.550 0.049 0.000 0.292 143 Y C 2.205 178.195 175.900 0.149 0.000 1.137 143 Y CA 1.424 59.718 58.100 0.322 0.000 1.285 143 Y CB -0.394 38.277 38.460 0.351 0.000 0.991 143 Y HN 0.342 nan 8.280 nan 0.000 0.556 144 T N -3.472 110.830 114.554 -0.421 0.000 3.105 144 T HA 0.487 4.867 4.350 0.049 0.000 0.253 144 T C 1.380 175.999 174.700 -0.135 0.000 1.047 144 T CA 0.114 62.020 62.100 -0.324 0.000 0.944 144 T CB -0.151 68.437 68.868 -0.467 0.000 1.016 144 T HN 0.881 nan 8.240 nan 0.000 0.544 145 G N 1.248 110.007 108.800 -0.069 0.000 2.132 145 G HA2 -0.198 3.792 3.960 0.049 0.000 0.234 145 G HA3 -0.198 3.792 3.960 0.049 0.000 0.234 145 G C -0.211 174.672 174.900 -0.027 0.000 0.989 145 G CA -0.173 44.903 45.100 -0.040 0.000 0.676 145 G HN 0.658 nan 8.290 nan 0.000 0.522 146 K N 0.617 121.007 120.400 -0.016 0.000 2.156 146 K HA 0.619 4.969 4.320 0.049 0.000 0.254 146 K C 0.481 177.106 176.600 0.041 0.000 0.950 146 K CA -0.555 55.736 56.287 0.007 0.000 0.849 146 K CB 1.436 33.938 32.500 0.004 0.000 1.100 146 K HN 0.113 nan 8.250 nan 0.000 0.434 147 S N 1.734 117.459 115.700 0.042 0.000 2.573 147 S HA 0.108 4.608 4.470 0.049 0.000 0.277 147 S C 0.443 175.089 174.600 0.076 0.000 1.346 147 S CA -0.493 57.743 58.200 0.061 0.000 1.034 147 S CB 0.253 63.478 63.200 0.043 0.000 0.879 147 S HN 0.298 nan 8.310 nan 0.000 0.528 148 I N 2.908 123.529 120.570 0.084 0.000 2.496 148 I HA 0.102 4.301 4.170 0.049 0.000 0.285 148 I C 1.681 177.821 176.117 0.038 0.000 1.080 148 I CA 0.322 61.660 61.300 0.065 0.000 1.404 148 I CB 0.554 38.567 38.000 0.022 0.000 1.403 148 I HN 0.877 nan 8.210 nan 0.000 0.539 149 T N 0.316 114.900 114.554 0.050 0.000 2.971 149 T HA 0.256 4.635 4.350 0.049 0.000 0.252 149 T C 0.343 175.088 174.700 0.075 0.000 1.022 149 T CA -0.118 62.018 62.100 0.059 0.000 0.980 149 T CB 0.561 69.474 68.868 0.076 0.000 1.044 149 T HN 0.500 nan 8.240 nan 0.000 0.501 150 D N 1.290 121.719 120.400 0.049 0.000 2.896 150 D HA 0.422 5.091 4.640 0.049 0.000 0.241 150 D C -1.067 175.195 176.300 -0.065 0.000 1.188 150 D CA -0.504 53.539 54.000 0.072 0.000 0.879 150 D CB 2.478 43.312 40.800 0.056 0.000 1.553 150 D HN 0.100 nan 8.370 nan 0.000 0.515 151 I N 2.484 123.026 120.570 -0.047 0.000 2.377 151 I HA 0.404 4.603 4.170 0.049 0.000 0.293 151 I C -0.068 175.917 176.117 -0.220 0.000 0.987 151 I CA -0.689 60.506 61.300 -0.176 0.000 1.185 151 I CB 1.324 39.228 38.000 -0.160 0.000 1.341 151 I HN 0.262 nan 8.210 nan 0.000 0.455 152 I N 5.945 126.291 120.570 -0.372 0.000 2.411 152 I HA 0.272 4.472 4.170 0.049 0.000 0.284 152 I C 0.363 176.331 176.117 -0.248 0.000 1.012 152 I CA -0.231 60.858 61.300 -0.352 0.000 1.119 152 I CB 0.993 38.677 38.000 -0.526 0.000 1.261 152 I HN 0.456 nan 8.210 nan 0.000 0.448 153 N N 7.401 125.907 118.700 -0.324 0.000 2.458 153 N HA 0.395 5.165 4.740 0.049 0.000 0.270 153 N C -1.013 174.463 175.510 -0.057 0.000 1.102 153 N CA -0.155 52.786 53.050 -0.182 0.000 0.967 153 N CB 0.937 39.288 38.487 -0.226 0.000 1.078 153 N HN 0.498 nan 8.380 nan 0.000 0.471 154 I N 2.695 123.265 120.570 -0.001 0.000 2.355 154 I HA 0.488 4.688 4.170 0.049 0.000 0.288 154 I C 0.604 176.712 176.117 -0.015 0.000 0.999 154 I CA -0.537 60.761 61.300 -0.004 0.000 1.163 154 I CB 1.628 39.626 38.000 -0.003 0.000 1.316 154 I HN 0.565 nan 8.210 nan 0.000 0.454 155 G N 6.127 114.929 108.800 0.002 0.000 2.368 155 G HA2 0.549 4.538 3.960 0.049 0.000 0.293 155 G HA3 0.549 4.538 3.960 0.049 0.000 0.293 155 G C -2.116 172.792 174.900 0.014 0.000 1.467 155 G CA -0.480 44.615 45.100 -0.008 0.000 0.804 155 G HN 0.492 nan 8.290 nan 0.000 0.535 156 I N -0.191 120.376 120.570 -0.005 0.000 2.865 156 I HA 0.633 4.832 4.170 0.049 0.000 0.302 156 I C 1.104 177.206 176.117 -0.025 0.000 1.140 156 I CA 0.737 62.035 61.300 -0.003 0.000 1.021 156 I CB 2.006 40.002 38.000 -0.007 0.000 1.233 156 I HN 1.911 nan 8.210 nan 0.000 0.427 157 G N 3.829 112.605 108.800 -0.041 0.000 2.629 157 G HA2 -0.358 3.632 3.960 0.049 0.000 0.313 157 G HA3 -0.358 3.632 3.960 0.049 0.000 0.313 157 G C 0.938 175.783 174.900 -0.092 0.000 1.217 157 G CA 0.541 45.596 45.100 -0.076 0.000 0.994 157 G HN 1.283 nan 8.290 nan 0.000 0.549 158 G N -0.594 108.151 108.800 -0.092 0.000 2.470 158 G HA2 0.126 4.116 3.960 0.049 0.000 0.220 158 G HA3 0.126 4.116 3.960 0.049 0.000 0.220 158 G C 1.746 176.611 174.900 -0.058 0.000 1.121 158 G CA 1.927 46.971 45.100 -0.094 0.000 0.766 158 G HN 1.160 nan 8.290 nan 0.000 0.553 159 S N -0.667 115.015 115.700 -0.029 0.000 2.605 159 S HA 0.159 4.658 4.470 0.049 0.000 0.217 159 S C 1.171 175.775 174.600 0.006 0.000 0.958 159 S CA 0.671 58.864 58.200 -0.012 0.000 0.919 159 S CB 0.283 63.493 63.200 0.017 0.000 0.780 159 S HN 0.645 nan 8.310 nan 0.000 0.507 160 D N 0.368 120.759 120.400 -0.015 0.000 2.760 160 D HA 0.182 4.852 4.640 0.049 0.000 0.285 160 D C 1.566 177.794 176.300 -0.120 0.000 1.178 160 D CA -0.069 53.929 54.000 -0.004 0.000 1.031 160 D CB -0.292 40.520 40.800 0.020 0.000 1.544 160 D HN 0.146 nan 8.370 nan 0.000 0.468 161 L N 0.586 121.746 121.223 -0.106 0.000 2.083 161 L HA 0.127 4.496 4.340 0.049 0.000 0.209 161 L C 2.473 179.305 176.870 -0.064 0.000 1.083 161 L CA 1.526 56.303 54.840 -0.104 0.000 0.752 161 L CB -0.619 41.380 42.059 -0.100 0.000 0.899 161 L HN 0.248 nan 8.230 nan 0.000 0.433 162 G N 0.540 109.332 108.800 -0.013 0.000 2.434 162 G HA2 -0.158 3.831 3.960 0.049 0.000 0.214 162 G HA3 -0.158 3.831 3.960 0.049 0.000 0.214 162 G C -0.735 173.978 174.900 -0.313 0.000 1.202 162 G CA 0.590 45.571 45.100 -0.199 0.000 0.788 162 G HN 0.294 nan 8.290 nan 0.000 0.539 163 P HA -0.076 nan 4.420 nan 0.000 0.215 163 P C 2.029 179.090 177.300 -0.398 0.000 1.153 163 P CA 0.563 63.576 63.100 -0.144 0.000 0.853 163 P CB -0.082 31.678 31.700 0.100 0.000 0.788 164 L N -1.099 119.619 121.223 -0.842 0.000 1.994 164 L HA -0.119 4.250 4.340 0.049 0.000 0.208 164 L C 2.252 178.799 176.870 -0.538 0.000 1.071 164 L CA 2.033 56.157 54.840 -1.195 0.000 0.745 164 L CB -1.448 39.960 42.059 -1.085 0.000 0.892 164 L HN -0.081 nan 8.230 nan 0.000 0.431 165 M N -1.206 118.153 119.600 -0.401 0.000 2.108 165 M HA -0.154 4.355 4.480 0.049 0.000 0.261 165 M C 2.080 178.249 176.300 -0.220 0.000 1.066 165 M CA 2.022 57.145 55.300 -0.294 0.000 1.107 165 M CB -0.417 31.990 32.600 -0.322 0.000 1.356 165 M HN 0.214 nan 8.290 nan 0.000 0.406 166 V N 0.559 120.320 119.914 -0.254 0.000 2.379 166 V HA -0.209 3.941 4.120 0.049 0.000 0.245 166 V C 2.584 178.645 176.094 -0.055 0.000 1.044 166 V CA 2.107 64.307 62.300 -0.167 0.000 1.036 166 V CB -1.362 30.334 31.823 -0.212 0.000 0.664 166 V HN 0.660 nan 8.190 nan 0.000 0.453 167 T N -2.181 112.358 114.554 -0.024 0.000 2.867 167 T HA -0.179 4.201 4.350 0.049 0.000 0.268 167 T C 1.713 176.476 174.700 0.105 0.000 1.057 167 T CA 1.251 63.420 62.100 0.114 0.000 1.136 167 T CB -0.267 68.702 68.868 0.167 0.000 0.874 167 T HN 0.395 nan 8.240 nan 0.000 0.466 168 E N 1.851 122.073 120.200 0.038 0.000 2.047 168 E HA 0.027 4.406 4.350 0.049 0.000 0.191 168 E C 2.624 179.312 176.600 0.147 0.000 0.987 168 E CA 1.383 57.861 56.400 0.131 0.000 0.799 168 E CB -0.696 29.068 29.700 0.107 0.000 0.752 168 E HN 0.693 nan 8.360 nan 0.000 0.449 169 A N 0.653 123.518 122.820 0.075 0.000 2.014 169 A HA -0.040 4.309 4.320 0.049 0.000 0.218 169 A C 1.983 179.533 177.584 -0.057 0.000 1.163 169 A CA 0.729 52.812 52.037 0.077 0.000 0.652 169 A CB -0.222 18.815 19.000 0.061 0.000 0.808 169 A HN 0.161 nan 8.150 nan 0.000 0.449 170 L N -1.063 120.129 121.223 -0.052 0.000 2.872 170 L HA 0.149 4.519 4.340 0.049 0.000 0.245 170 L C 1.687 178.520 176.870 -0.063 0.000 1.211 170 L CA -0.186 54.653 54.840 -0.002 0.000 1.013 170 L CB 0.138 42.203 42.059 0.009 0.000 1.326 170 L HN 0.167 nan 8.230 nan 0.000 0.525 171 K N 2.026 122.277 120.400 -0.249 0.000 2.089 171 K HA -0.150 4.200 4.320 0.049 0.000 0.210 171 K C -0.742 175.693 176.600 -0.275 0.000 1.048 171 K CA 1.862 58.030 56.287 -0.197 0.000 0.926 171 K CB -0.946 31.486 32.500 -0.114 0.000 0.714 171 K HN 0.141 nan 8.250 nan 0.000 0.448 172 P HA -0.104 nan 4.420 nan 0.000 0.225 172 P C 0.187 177.128 177.300 -0.600 0.000 1.148 172 P CA 1.116 63.925 63.100 -0.486 0.000 0.779 172 P CB -0.061 31.244 31.700 -0.658 0.000 0.780 173 Y N -0.649 119.485 120.300 -0.277 0.000 2.461 173 Y HA 0.083 4.662 4.550 0.049 0.000 0.277 173 Y C 1.981 177.766 175.900 -0.191 0.000 1.182 173 Y CA 0.406 58.326 58.100 -0.301 0.000 1.276 173 Y CB -0.514 37.580 38.460 -0.610 0.000 1.087 173 Y HN 0.045 nan 8.280 nan 0.000 0.519 174 S N -1.033 114.560 115.700 -0.178 0.000 2.577 174 S HA 0.137 4.636 4.470 0.049 0.000 0.219 174 S C 0.316 174.793 174.600 -0.206 0.000 0.962 174 S CA -0.635 57.365 58.200 -0.332 0.000 0.921 174 S CB -0.263 62.443 63.200 -0.822 0.000 0.789 174 S HN 0.128 nan 8.310 nan 0.000 0.497 175 K N 1.391 121.723 120.400 -0.113 0.000 2.484 175 K HA 0.331 4.681 4.320 0.049 0.000 0.280 175 K C 1.247 177.823 176.600 -0.040 0.000 1.013 175 K CA 0.814 57.062 56.287 -0.065 0.000 1.029 175 K CB -0.018 32.452 32.500 -0.050 0.000 0.902 175 K HN 0.421 nan 8.250 nan 0.000 0.481 176 G N 1.975 110.758 108.800 -0.029 0.000 2.184 176 G HA2 -0.267 3.722 3.960 0.049 0.000 0.264 176 G HA3 -0.267 3.722 3.960 0.049 0.000 0.264 176 G C 0.476 175.367 174.900 -0.015 0.000 0.975 176 G CA 0.093 45.185 45.100 -0.013 0.000 0.642 176 G HN 0.859 nan 8.290 nan 0.000 0.536 177 G N 0.199 108.976 108.800 -0.039 0.000 2.502 177 G HA2 0.706 4.696 3.960 0.049 0.000 0.305 177 G HA3 0.706 4.696 3.960 0.049 0.000 0.305 177 G C -1.530 173.386 174.900 0.026 0.000 1.190 177 G CA -0.496 44.588 45.100 -0.027 0.000 0.933 177 G HN 0.285 nan 8.290 nan 0.000 0.503 178 P HA 0.197 nan 4.420 nan 0.000 0.272 178 P C -0.163 177.231 177.300 0.156 0.000 1.230 178 P CA -0.374 62.772 63.100 0.077 0.000 0.788 178 P CB 1.018 32.735 31.700 0.027 0.000 0.949 179 R N 0.202 120.771 120.500 0.115 0.000 2.679 179 R HA 0.278 4.647 4.340 0.049 0.000 0.268 179 R C -0.011 176.256 176.300 -0.055 0.000 1.044 179 R CA -0.311 55.819 56.100 0.049 0.000 1.105 179 R CB 0.137 30.470 30.300 0.054 0.000 0.989 179 R HN 0.337 nan 8.270 nan 0.000 0.447 180 V N -0.193 119.511 119.914 -0.349 0.000 2.628 180 V HA 0.604 4.753 4.120 0.049 0.000 0.306 180 V C -0.977 174.791 176.094 -0.544 0.000 1.045 180 V CA -1.188 60.845 62.300 -0.445 0.000 0.905 180 V CB 1.290 32.728 31.823 -0.641 0.000 0.997 180 V HN 0.667 nan 8.190 nan 0.000 0.436 181 W N 2.443 123.406 121.300 -0.561 0.000 2.844 181 W HA 0.818 5.506 4.660 0.047 0.000 0.340 181 W C -1.215 174.858 176.519 -0.744 0.000 1.093 181 W CA -0.798 56.291 57.345 -0.427 0.000 1.212 181 W CB 1.904 31.188 29.460 -0.293 0.000 1.422 181 W HN 0.458 nan 8.180 nan 0.000 0.515 182 F N 2.112 122.111 119.950 0.083 0.000 2.477 182 F HA 0.595 5.150 4.527 0.047 0.000 0.335 182 F C -0.215 175.495 175.800 -0.150 0.000 1.130 182 F CA -1.240 56.754 58.000 -0.010 0.000 0.948 182 F CB 1.204 40.202 39.000 -0.004 0.000 1.154 182 F HN -0.175 nan 8.300 nan 0.000 0.439 183 V N 2.899 122.753 119.914 -0.100 0.000 2.417 183 V HA 0.460 4.609 4.120 0.049 0.000 0.291 183 V C 0.090 176.127 176.094 -0.095 0.000 1.024 183 V CA -0.026 62.051 62.300 -0.371 0.000 0.861 183 V CB 1.418 33.088 31.823 -0.255 0.000 0.985 183 V HN 0.962 nan 8.190 nan 0.000 0.436 184 S N 2.847 118.584 115.700 0.063 0.000 3.448 184 S HA 0.152 4.652 4.470 0.049 0.000 0.254 184 S C 0.646 175.359 174.600 0.188 0.000 1.102 184 S CA -0.209 58.093 58.200 0.170 0.000 0.797 184 S CB -0.137 63.181 63.200 0.197 0.000 0.891 184 S HN 0.536 nan 8.310 nan 0.000 0.474 185 N N 1.673 120.578 118.700 0.342 0.000 2.454 185 N HA 0.163 4.932 4.740 0.049 0.000 0.254 185 N C 0.770 176.348 175.510 0.114 0.000 1.228 185 N CA -0.039 53.102 53.050 0.151 0.000 0.900 185 N CB 0.896 39.412 38.487 0.049 0.000 1.089 185 N HN 0.335 nan 8.380 nan 0.000 0.449 186 I N 1.955 122.556 120.570 0.052 0.000 2.394 186 I HA -0.140 4.059 4.170 0.049 0.000 0.251 186 I C 0.353 176.493 176.117 0.039 0.000 1.136 186 I CA 0.689 62.009 61.300 0.033 0.000 1.425 186 I CB -0.582 37.425 38.000 0.013 0.000 1.079 186 I HN 0.571 nan 8.210 nan 0.000 0.425 187 D N 0.606 121.028 120.400 0.037 0.000 2.662 187 D HA -0.065 4.604 4.640 0.049 0.000 0.237 187 D C 1.544 177.877 176.300 0.055 0.000 1.154 187 D CA 0.928 54.947 54.000 0.032 0.000 0.861 187 D CB 0.753 41.559 40.800 0.011 0.000 1.146 187 D HN 0.355 nan 8.370 nan 0.000 0.518 188 G N 3.131 111.954 108.800 0.039 0.000 2.498 188 G HA2 -0.244 3.746 3.960 0.049 0.000 0.219 188 G HA3 -0.244 3.746 3.960 0.049 0.000 0.219 188 G C 1.492 176.421 174.900 0.049 0.000 1.119 188 G CA 0.938 46.060 45.100 0.038 0.000 0.766 188 G HN 0.583 nan 8.290 nan 0.000 0.552 189 T N -0.483 114.104 114.554 0.055 0.000 2.737 189 T HA -0.171 4.208 4.350 0.049 0.000 0.269 189 T C 1.874 176.649 174.700 0.125 0.000 1.040 189 T CA 1.469 63.608 62.100 0.065 0.000 1.142 189 T CB -0.337 68.557 68.868 0.043 0.000 0.861 189 T HN 0.596 nan 8.240 nan 0.000 0.456 190 H N -0.418 118.659 119.070 0.012 0.000 2.276 190 H HA 0.059 4.643 4.556 0.046 0.000 0.301 190 H C 2.450 177.779 175.328 0.002 0.000 1.073 190 H CA 1.225 57.287 56.048 0.023 0.000 1.311 190 H CB -0.090 29.689 29.762 0.030 0.000 1.379 190 H HN 0.250 nan 8.280 nan 0.000 0.494 191 I N 0.428 121.021 120.570 0.038 0.000 2.315 191 I HA -0.203 3.996 4.170 0.049 0.000 0.248 191 I C 2.526 178.573 176.117 -0.117 0.000 1.117 191 I CA 1.082 62.330 61.300 -0.088 0.000 1.404 191 I CB -0.184 37.763 38.000 -0.088 0.000 1.071 191 I HN 0.327 nan 8.210 nan 0.000 0.419 192 A N 0.520 123.308 122.820 -0.052 0.000 1.877 192 A HA -0.215 4.134 4.320 0.049 0.000 0.216 192 A C 2.271 179.821 177.584 -0.057 0.000 1.186 192 A CA 1.528 53.530 52.037 -0.058 0.000 0.620 192 A CB -0.492 18.504 19.000 -0.007 0.000 0.822 192 A HN 0.256 nan 8.150 nan 0.000 0.443 193 K N -0.469 119.931 120.400 0.000 0.000 2.148 193 K HA -0.063 4.286 4.320 0.049 0.000 0.204 193 K C 2.081 178.671 176.600 -0.016 0.000 1.050 193 K CA 1.657 57.960 56.287 0.028 0.000 0.942 193 K CB -0.857 31.700 32.500 0.094 0.000 0.724 193 K HN 0.551 nan 8.250 nan 0.000 0.446 194 T N 2.086 116.592 114.554 -0.080 0.000 2.701 194 T HA -0.036 4.343 4.350 0.049 0.000 0.263 194 T C 2.002 176.412 174.700 -0.483 0.000 1.040 194 T CA 0.925 62.864 62.100 -0.270 0.000 1.147 194 T CB -0.157 68.566 68.868 -0.242 0.000 0.865 194 T HN 0.104 nan 8.240 nan 0.000 0.426 195 L N 0.936 121.885 121.223 -0.457 0.000 2.191 195 L HA -0.023 4.346 4.340 0.049 0.000 0.212 195 L C 2.990 179.692 176.870 -0.281 0.000 1.103 195 L CA 0.833 55.277 54.840 -0.661 0.000 0.769 195 L CB -0.695 40.717 42.059 -1.078 0.000 0.908 195 L HN 0.238 nan 8.230 nan 0.000 0.438 196 A N -0.769 121.960 122.820 -0.152 0.000 2.024 196 A HA -0.155 4.194 4.320 0.049 0.000 0.220 196 A C 2.297 179.883 177.584 0.004 0.000 1.164 196 A CA 1.904 53.935 52.037 -0.010 0.000 0.643 196 A CB -0.340 18.665 19.000 0.008 0.000 0.806 196 A HN 0.368 nan 8.150 nan 0.000 0.451 197 S N -1.013 114.631 115.700 -0.093 0.000 2.597 197 S HA 0.462 4.961 4.470 0.049 0.000 0.224 197 S C 0.117 174.655 174.600 -0.102 0.000 0.955 197 S CA -0.147 58.018 58.200 -0.058 0.000 0.933 197 S CB -0.236 62.956 63.200 -0.013 0.000 0.788 197 S HN 0.386 nan 8.310 nan 0.000 0.488 198 L N 0.204 121.379 121.223 -0.080 0.000 2.333 198 L HA 0.594 4.963 4.340 0.049 0.000 0.263 198 L C -0.149 176.879 176.870 0.262 0.000 1.014 198 L CA -0.641 54.191 54.840 -0.014 0.000 0.820 198 L CB 2.005 43.941 42.059 -0.204 0.000 1.352 198 L HN -0.045 nan 8.230 nan 0.000 0.421 199 S N 0.331 116.173 115.700 0.237 0.000 2.454 199 S HA 0.464 4.964 4.470 0.049 0.000 0.306 199 S C -2.041 172.733 174.600 0.290 0.000 1.100 199 S CA -1.564 56.771 58.200 0.224 0.000 1.087 199 S CB 1.588 64.859 63.200 0.119 0.000 1.019 199 S HN 0.325 nan 8.310 nan 0.000 0.480 200 P HA -0.061 nan 4.420 nan 0.000 0.219 200 P C 0.668 178.171 177.300 0.338 0.000 1.146 200 P CA 1.066 64.242 63.100 0.128 0.000 0.808 200 P CB 0.110 31.597 31.700 -0.355 0.000 0.779 201 E N -1.083 119.252 120.200 0.224 0.000 2.268 201 E HA -0.073 4.307 4.350 0.049 0.000 0.195 201 E C 0.908 177.694 176.600 0.310 0.000 0.995 201 E CA 1.555 58.042 56.400 0.145 0.000 0.836 201 E CB -0.377 29.263 29.700 -0.100 0.000 0.763 201 E HN 0.381 nan 8.360 nan 0.000 0.491 202 T N -2.684 112.033 114.554 0.272 0.000 3.231 202 T HA 0.258 4.638 4.350 0.049 0.000 0.292 202 T C 0.221 175.024 174.700 0.173 0.000 1.001 202 T CA -0.531 61.696 62.100 0.210 0.000 0.920 202 T CB 0.724 69.664 68.868 0.120 0.000 1.140 202 T HN -0.208 nan 8.240 nan 0.000 0.525 203 S N 1.872 117.710 115.700 0.230 0.000 2.454 203 S HA 0.733 5.232 4.470 0.049 0.000 0.306 203 S C -1.037 173.540 174.600 -0.039 0.000 1.100 203 S CA -0.744 57.447 58.200 -0.015 0.000 1.087 203 S CB 1.653 64.790 63.200 -0.106 0.000 1.019 203 S HN 0.462 nan 8.310 nan 0.000 0.480 204 L N 4.048 125.114 121.223 -0.263 0.000 2.305 204 L HA 0.659 5.029 4.340 0.049 0.000 0.284 204 L C -1.641 174.936 176.870 -0.490 0.000 1.013 204 L CA -0.322 54.369 54.840 -0.247 0.000 0.819 204 L CB 0.262 42.225 42.059 -0.159 0.000 1.227 204 L HN 0.501 nan 8.230 nan 0.000 0.417 205 F N 5.668 125.387 119.950 -0.386 0.000 2.404 205 F HA 0.520 5.076 4.527 0.048 0.000 0.339 205 F C 0.247 175.912 175.800 -0.225 0.000 1.105 205 F CA -0.302 57.449 58.000 -0.416 0.000 1.087 205 F CB 1.157 39.676 39.000 -0.801 0.000 1.143 205 F HN 0.261 nan 8.300 nan 0.000 0.491 206 I N 5.278 125.864 120.570 0.026 0.000 2.382 206 I HA 0.263 4.462 4.170 0.049 0.000 0.285 206 I C -0.840 175.321 176.117 0.074 0.000 1.007 206 I CA -0.615 60.705 61.300 0.035 0.000 1.142 206 I CB 1.067 39.051 38.000 -0.027 0.000 1.289 206 I HN 0.311 nan 8.210 nan 0.000 0.453 207 I N 5.908 126.557 120.570 0.131 0.000 2.291 207 I HA 0.360 4.559 4.170 0.049 0.000 0.292 207 I C 0.622 176.822 176.117 0.138 0.000 1.064 207 I CA -0.325 61.028 61.300 0.088 0.000 1.269 207 I CB 0.757 38.799 38.000 0.071 0.000 1.418 207 I HN 0.503 nan 8.210 nan 0.000 0.485 208 A N 4.972 127.822 122.820 0.050 0.000 2.256 208 A HA 0.655 5.004 4.320 0.049 0.000 0.317 208 A C 0.096 177.718 177.584 0.065 0.000 1.318 208 A CA -0.382 51.707 52.037 0.087 0.000 0.894 208 A CB 0.766 19.792 19.000 0.043 0.000 1.165 208 A HN 0.652 nan 8.150 nan 0.000 0.525 209 S N 2.066 117.874 115.700 0.179 0.000 2.605 209 S HA 0.260 4.759 4.470 0.049 0.000 0.279 209 S C 0.543 175.286 174.600 0.238 0.000 1.166 209 S CA -0.448 57.829 58.200 0.127 0.000 0.975 209 S CB 1.101 64.234 63.200 -0.113 0.000 1.111 209 S HN 0.800 nan 8.310 nan 0.000 0.465 210 K N 2.258 122.789 120.400 0.218 0.000 2.009 210 K HA -0.120 4.230 4.320 0.049 0.000 0.210 210 K C 1.874 178.420 176.600 -0.089 0.000 1.049 210 K CA 2.551 58.853 56.287 0.026 0.000 0.929 210 K CB -0.506 32.052 32.500 0.096 0.000 0.714 210 K HN 0.781 nan 8.250 nan 0.000 0.440 211 T N -2.589 111.963 114.554 -0.002 0.000 2.985 211 T HA -0.078 4.301 4.350 0.049 0.000 0.266 211 T C 0.899 175.665 174.700 0.111 0.000 1.076 211 T CA 0.608 62.713 62.100 0.008 0.000 1.135 211 T CB -0.350 68.521 68.868 0.004 0.000 0.890 211 T HN 0.335 nan 8.240 nan 0.000 0.480 212 F N 2.271 122.172 119.950 -0.080 0.000 3.084 212 F HA -0.269 4.287 4.527 0.048 0.000 0.286 212 F C 1.108 176.871 175.800 -0.062 0.000 0.855 212 F CA 1.083 59.033 58.000 -0.084 0.000 1.091 212 F CB -1.785 37.159 39.000 -0.092 0.000 1.177 212 F HN 0.552 nan 8.300 nan 0.000 0.542 213 T N -5.179 109.363 114.554 -0.019 0.000 3.058 213 T HA 0.194 4.574 4.350 0.049 0.000 0.278 213 T C 0.601 175.264 174.700 -0.061 0.000 0.974 213 T CA 0.517 62.602 62.100 -0.025 0.000 0.893 213 T CB 0.083 68.962 68.868 0.020 0.000 1.138 213 T HN 0.105 nan 8.240 nan 0.000 0.529 214 T N 3.108 117.606 114.554 -0.094 0.000 2.871 214 T HA 0.067 4.446 4.350 0.049 0.000 0.296 214 T C 1.241 175.888 174.700 -0.089 0.000 0.998 214 T CA 0.076 62.128 62.100 -0.079 0.000 1.162 214 T CB 1.318 70.134 68.868 -0.087 0.000 0.947 214 T HN 0.389 nan 8.240 nan 0.000 0.536 215 Q N 2.432 122.201 119.800 -0.051 0.000 2.061 215 Q HA -0.198 4.172 4.340 0.049 0.000 0.204 215 Q C 1.768 177.737 176.000 -0.051 0.000 0.984 215 Q CA 1.809 57.587 55.803 -0.042 0.000 0.846 215 Q CB 0.075 28.802 28.738 -0.018 0.000 0.902 215 Q HN 0.713 nan 8.270 nan 0.000 0.421 216 E N -0.597 119.575 120.200 -0.046 0.000 2.077 216 E HA -0.150 4.230 4.350 0.049 0.000 0.193 216 E C 1.984 178.544 176.600 -0.067 0.000 0.989 216 E CA 1.921 58.298 56.400 -0.038 0.000 0.800 216 E CB -0.177 29.511 29.700 -0.020 0.000 0.746 216 E HN 0.307 nan 8.360 nan 0.000 0.452 217 T N 0.911 115.399 114.554 -0.111 0.000 2.770 217 T HA -0.056 4.323 4.350 0.049 0.000 0.263 217 T C 1.720 176.268 174.700 -0.254 0.000 1.039 217 T CA 0.747 62.742 62.100 -0.175 0.000 1.142 217 T CB -0.063 68.672 68.868 -0.221 0.000 0.868 217 T HN 0.037 nan 8.240 nan 0.000 0.435 218 I N 1.823 122.230 120.570 -0.273 0.000 2.315 218 I HA -0.108 4.091 4.170 0.049 0.000 0.248 218 I C 2.560 178.619 176.117 -0.097 0.000 1.117 218 I CA 1.409 62.545 61.300 -0.273 0.000 1.404 218 I CB -1.790 36.086 38.000 -0.207 0.000 1.071 218 I HN 0.265 nan 8.210 nan 0.000 0.419 219 T N 1.306 115.825 114.554 -0.059 0.000 2.737 219 T HA -0.115 4.264 4.350 0.049 0.000 0.265 219 T C 1.795 176.490 174.700 -0.008 0.000 1.038 219 T CA 1.248 63.342 62.100 -0.010 0.000 1.144 219 T CB -0.231 68.632 68.868 -0.009 0.000 0.866 219 T HN 0.256 nan 8.240 nan 0.000 0.434 220 N N 1.474 120.152 118.700 -0.036 0.000 2.104 220 N HA -0.062 4.707 4.740 0.049 0.000 0.190 220 N C 2.120 177.612 175.510 -0.030 0.000 1.024 220 N CA 1.470 54.498 53.050 -0.037 0.000 0.853 220 N CB -0.554 37.904 38.487 -0.048 0.000 1.008 220 N HN 0.430 nan 8.380 nan 0.000 0.424 221 A N 1.325 124.112 122.820 -0.055 0.000 1.933 221 A HA -0.132 4.218 4.320 0.049 0.000 0.218 221 A C 2.087 179.813 177.584 0.236 0.000 1.175 221 A CA 1.292 53.335 52.037 0.010 0.000 0.628 221 A CB -0.422 18.374 19.000 -0.341 0.000 0.814 221 A HN 0.347 nan 8.150 nan 0.000 0.444 222 E N -0.854 119.489 120.200 0.238 0.000 2.077 222 E HA -0.128 4.252 4.350 0.049 0.000 0.193 222 E C 2.042 178.697 176.600 0.091 0.000 0.989 222 E CA 1.544 58.066 56.400 0.204 0.000 0.800 222 E CB -0.325 29.470 29.700 0.158 0.000 0.746 222 E HN 0.581 nan 8.360 nan 0.000 0.452 223 T N 0.995 115.586 114.554 0.062 0.000 2.746 223 T HA -0.150 4.230 4.350 0.049 0.000 0.267 223 T C 2.001 176.739 174.700 0.063 0.000 1.039 223 T CA 1.250 63.378 62.100 0.047 0.000 1.142 223 T CB -0.202 68.673 68.868 0.012 0.000 0.866 223 T HN 0.247 nan 8.240 nan 0.000 0.444 224 A N 1.478 124.297 122.820 -0.001 0.000 1.902 224 A HA -0.127 4.223 4.320 0.049 0.000 0.217 224 A C 2.210 179.899 177.584 0.174 0.000 1.181 224 A CA 2.023 53.998 52.037 -0.104 0.000 0.623 224 A CB -0.531 18.160 19.000 -0.515 0.000 0.818 224 A HN 0.479 nan 8.150 nan 0.000 0.443 225 K N -0.324 120.169 120.400 0.156 0.000 2.097 225 K HA -0.177 4.173 4.320 0.049 0.000 0.205 225 K C 2.076 178.751 176.600 0.124 0.000 1.050 225 K CA 1.551 57.863 56.287 0.042 0.000 0.938 225 K CB -0.136 32.173 32.500 -0.319 0.000 0.718 225 K HN 0.646 nan 8.250 nan 0.000 0.442 226 E N -0.447 119.815 120.200 0.103 0.000 2.047 226 E HA -0.226 4.153 4.350 0.049 0.000 0.191 226 E C 1.770 178.460 176.600 0.150 0.000 0.987 226 E CA 1.312 57.763 56.400 0.085 0.000 0.799 226 E CB -0.261 29.476 29.700 0.062 0.000 0.752 226 E HN 0.509 nan 8.360 nan 0.000 0.449 227 W N 0.506 121.822 121.300 0.026 0.000 2.338 227 W HA -0.258 4.432 4.660 0.050 0.000 0.304 227 W C 1.916 178.473 176.519 0.063 0.000 1.212 227 W CA 1.879 59.247 57.345 0.039 0.000 1.264 227 W CB -0.563 28.929 29.460 0.054 0.000 1.142 227 W HN 0.181 nan 8.180 nan 0.000 0.512 228 F N 0.778 120.823 119.950 0.157 0.000 2.102 228 F HA -0.164 4.393 4.527 0.050 0.000 0.298 228 F C 2.051 177.718 175.800 -0.222 0.000 1.105 228 F CA 2.168 60.131 58.000 -0.062 0.000 1.239 228 F CB -0.786 38.377 39.000 0.273 0.000 0.991 228 F HN -0.167 nan 8.300 nan 0.000 0.474 229 L N -0.079 121.032 121.223 -0.186 0.000 2.291 229 L HA -0.145 4.225 4.340 0.049 0.000 0.214 229 L C 2.216 178.884 176.870 -0.338 0.000 1.120 229 L CA 1.125 55.774 54.840 -0.318 0.000 0.799 229 L CB -0.624 41.367 42.059 -0.114 0.000 0.925 229 L HN 0.179 nan 8.230 nan 0.000 0.446 230 E N 0.030 120.068 120.200 -0.270 0.000 2.153 230 E HA -0.202 4.178 4.350 0.049 0.000 0.194 230 E C 2.210 178.624 176.600 -0.312 0.000 0.988 230 E CA 1.249 57.508 56.400 -0.235 0.000 0.811 230 E CB -0.032 29.570 29.700 -0.163 0.000 0.746 230 E HN 0.515 nan 8.360 nan 0.000 0.466 231 A N 0.634 123.172 122.820 -0.469 0.000 1.887 231 A HA 0.179 4.529 4.320 0.049 0.000 0.212 231 A C 2.236 179.522 177.584 -0.496 0.000 1.198 231 A CA 1.090 52.859 52.037 -0.446 0.000 0.628 231 A CB -0.346 18.349 19.000 -0.507 0.000 0.847 231 A HN 0.269 nan 8.150 nan 0.000 0.449 232 A N -0.753 121.510 122.820 -0.928 0.000 1.930 232 A HA 0.141 4.491 4.320 0.049 0.000 0.215 232 A C 1.190 178.427 177.584 -0.577 0.000 1.176 232 A CA 1.249 52.566 52.037 -1.200 0.000 0.632 232 A CB -0.361 17.389 19.000 -2.083 0.000 0.819 232 A HN 0.496 nan 8.150 nan 0.000 0.445 233 K N -0.533 119.602 120.400 -0.442 0.000 3.069 233 K HA -0.191 4.158 4.320 0.049 0.000 0.267 233 K C -0.823 175.670 176.600 -0.178 0.000 1.082 233 K CA 0.957 57.098 56.287 -0.243 0.000 0.782 233 K CB -1.536 30.860 32.500 -0.173 0.000 1.230 233 K HN 0.558 nan 8.250 nan 0.000 0.488 234 D N -1.165 119.119 120.400 -0.194 0.000 2.470 234 D HA 0.207 4.876 4.640 0.049 0.000 0.233 234 D C -2.186 174.091 176.300 -0.039 0.000 1.372 234 D CA -2.048 51.895 54.000 -0.095 0.000 0.994 234 D CB 1.639 42.397 40.800 -0.070 0.000 1.377 234 D HN -0.271 nan 8.370 nan 0.000 0.586 235 P HA -0.124 nan 4.420 nan 0.000 0.218 235 P C 1.362 178.685 177.300 0.039 0.000 1.148 235 P CA 1.053 64.150 63.100 -0.006 0.000 0.822 235 P CB 0.229 31.908 31.700 -0.035 0.000 0.784 236 S N -0.579 115.147 115.700 0.045 0.000 2.447 236 S HA -0.046 4.454 4.470 0.049 0.000 0.233 236 S C 1.989 176.672 174.600 0.138 0.000 1.006 236 S CA 0.910 59.151 58.200 0.069 0.000 0.957 236 S CB -1.199 62.031 63.200 0.050 0.000 0.773 236 S HN 0.123 nan 8.310 nan 0.000 0.507 237 A N 1.185 124.123 122.820 0.196 0.000 2.119 237 A HA 0.212 4.562 4.320 0.049 0.000 0.217 237 A C 2.205 180.076 177.584 0.478 0.000 1.153 237 A CA 0.968 53.225 52.037 0.367 0.000 0.692 237 A CB -0.826 18.380 19.000 0.344 0.000 0.799 237 A HN 0.438 nan 8.150 nan 0.000 0.458 238 V N -0.054 120.063 119.914 0.338 0.000 2.392 238 V HA -0.310 3.840 4.120 0.049 0.000 0.249 238 V C 2.983 179.247 176.094 0.284 0.000 1.059 238 V CA 1.920 64.344 62.300 0.207 0.000 1.051 238 V CB -1.077 30.739 31.823 -0.012 0.000 0.658 238 V HN 0.610 nan 8.190 nan 0.000 0.455 239 A N -0.594 122.364 122.820 0.230 0.000 2.125 239 A HA -0.206 4.144 4.320 0.049 0.000 0.219 239 A C 2.188 179.963 177.584 0.320 0.000 1.156 239 A CA 1.624 53.803 52.037 0.236 0.000 0.671 239 A CB -0.364 18.727 19.000 0.151 0.000 0.794 239 A HN 0.607 nan 8.150 nan 0.000 0.459 240 K N -1.593 118.996 120.400 0.316 0.000 2.400 240 K HA 0.076 4.425 4.320 0.049 0.000 0.194 240 K C 0.783 177.516 176.600 0.221 0.000 1.033 240 K CA 0.695 57.140 56.287 0.262 0.000 1.021 240 K CB 0.093 32.652 32.500 0.099 0.000 0.808 240 K HN 0.609 nan 8.250 nan 0.000 0.505 241 H N -1.562 117.704 119.070 0.326 0.000 3.360 241 H HA 0.197 4.782 4.556 0.048 0.000 0.262 241 H C -0.679 174.615 175.328 -0.056 0.000 1.149 241 H CA 0.028 56.141 56.048 0.108 0.000 1.181 241 H CB 0.758 30.375 29.762 -0.242 0.000 1.564 241 H HN -0.057 nan 8.280 nan 0.000 0.565 242 F N 1.641 121.710 119.950 0.199 0.000 2.547 242 F HA 0.362 4.917 4.527 0.047 0.000 0.316 242 F C -0.029 175.846 175.800 0.124 0.000 1.121 242 F CA -1.242 56.872 58.000 0.190 0.000 0.911 242 F CB 2.128 41.238 39.000 0.184 0.000 1.179 242 F HN -0.236 nan 8.300 nan 0.000 0.443 243 V N 0.377 120.412 119.914 0.203 0.000 2.823 243 V HA 1.009 5.158 4.120 0.049 0.000 0.312 243 V C -0.959 175.188 176.094 0.088 0.000 1.072 243 V CA -0.938 61.386 62.300 0.039 0.000 0.937 243 V CB 1.442 33.144 31.823 -0.201 0.000 1.013 243 V HN 0.992 nan 8.190 nan 0.000 0.430 244 A N 4.891 127.727 122.820 0.026 0.000 2.330 244 A HA 0.915 5.264 4.320 0.049 0.000 0.327 244 A C -0.748 176.839 177.584 0.006 0.000 1.155 244 A CA -0.804 51.266 52.037 0.055 0.000 0.803 244 A CB 1.221 20.148 19.000 -0.122 0.000 1.208 244 A HN 1.109 nan 8.150 nan 0.000 0.477 245 L N 2.059 123.349 121.223 0.112 0.000 2.316 245 L HA 0.713 5.083 4.340 0.049 0.000 0.280 245 L C 0.082 177.132 176.870 0.299 0.000 1.006 245 L CA -0.205 54.718 54.840 0.139 0.000 0.836 245 L CB 1.264 43.380 42.059 0.094 0.000 1.221 245 L HN 0.675 nan 8.230 nan 0.000 0.418 246 S N -0.074 115.720 115.700 0.156 0.000 2.611 246 S HA 0.408 4.908 4.470 0.049 0.000 0.268 246 S C 0.456 174.711 174.600 -0.575 0.000 1.156 246 S CA 0.202 58.340 58.200 -0.103 0.000 0.817 246 S CB 1.832 64.959 63.200 -0.122 0.000 1.122 246 S HN 0.715 nan 8.310 nan 0.000 0.466 247 T N -0.522 113.593 114.554 -0.732 0.000 3.022 247 T HA 0.277 4.656 4.350 0.049 0.000 0.250 247 T C 0.326 174.807 174.700 -0.365 0.000 1.060 247 T CA 0.148 61.854 62.100 -0.657 0.000 1.013 247 T CB -0.246 68.213 68.868 -0.681 0.000 0.982 247 T HN 0.322 nan 8.240 nan 0.000 0.508 248 N N 1.658 120.190 118.700 -0.280 0.000 3.091 248 N HA 0.260 5.029 4.740 0.049 0.000 0.255 248 N C 0.776 176.162 175.510 -0.205 0.000 1.204 248 N CA -0.068 52.874 53.050 -0.180 0.000 0.990 248 N CB 0.798 39.233 38.487 -0.086 0.000 1.260 248 N HN 0.164 nan 8.380 nan 0.000 0.502 249 T N 0.606 115.047 114.554 -0.190 0.000 2.699 249 T HA -0.199 4.180 4.350 0.049 0.000 0.268 249 T C 1.839 176.456 174.700 -0.139 0.000 1.036 249 T CA 1.908 63.902 62.100 -0.176 0.000 1.147 249 T CB -0.058 68.736 68.868 -0.123 0.000 0.862 249 T HN 0.569 nan 8.240 nan 0.000 0.446 250 A N 1.805 124.572 122.820 -0.089 0.000 1.883 250 A HA -0.171 4.178 4.320 0.049 0.000 0.217 250 A C 2.321 179.886 177.584 -0.032 0.000 1.186 250 A CA 1.454 53.462 52.037 -0.048 0.000 0.624 250 A CB -0.333 18.652 19.000 -0.025 0.000 0.822 250 A HN 0.246 nan 8.150 nan 0.000 0.444 251 K N -0.383 120.001 120.400 -0.027 0.000 2.155 251 K HA 0.021 4.370 4.320 0.049 0.000 0.203 251 K C 1.992 178.609 176.600 0.029 0.000 1.052 251 K CA 1.079 57.404 56.287 0.064 0.000 0.948 251 K CB -0.762 31.829 32.500 0.152 0.000 0.728 251 K HN 0.364 nan 8.250 nan 0.000 0.448 252 V N 1.796 121.524 119.914 -0.311 0.000 2.343 252 V HA -0.255 3.894 4.120 0.049 0.000 0.247 252 V C 2.189 178.213 176.094 -0.118 0.000 1.051 252 V CA 1.746 63.713 62.300 -0.556 0.000 1.036 252 V CB -0.369 31.019 31.823 -0.725 0.000 0.654 252 V HN 0.322 nan 8.190 nan 0.000 0.451 253 K N -0.135 120.214 120.400 -0.085 0.000 2.057 253 K HA -0.235 4.115 4.320 0.049 0.000 0.207 253 K C 2.238 178.848 176.600 0.017 0.000 1.049 253 K CA 1.785 58.055 56.287 -0.028 0.000 0.931 253 K CB -0.225 32.253 32.500 -0.037 0.000 0.714 253 K HN 0.503 nan 8.250 nan 0.000 0.440 254 E N 0.231 120.458 120.200 0.045 0.000 2.118 254 E HA -0.214 4.165 4.350 0.049 0.000 0.195 254 E C 1.758 178.425 176.600 0.111 0.000 0.992 254 E CA 0.982 57.423 56.400 0.069 0.000 0.804 254 E CB -0.074 29.678 29.700 0.086 0.000 0.741 254 E HN 0.262 nan 8.360 nan 0.000 0.458 255 F N -0.211 119.774 119.950 0.058 0.000 2.234 255 F HA 0.005 4.564 4.527 0.053 0.000 0.299 255 F C 1.338 177.143 175.800 0.007 0.000 1.087 255 F CA 1.826 59.877 58.000 0.086 0.000 1.340 255 F CB 0.313 39.482 39.000 0.281 0.000 1.031 255 F HN 0.126 nan 8.300 nan 0.000 0.500 256 G N 0.741 109.506 108.800 -0.059 0.000 2.151 256 G HA2 -0.123 3.867 3.960 0.049 0.000 0.140 256 G HA3 -0.123 3.867 3.960 0.049 0.000 0.140 256 G C -0.156 174.709 174.900 -0.058 0.000 1.020 256 G CA -0.087 44.913 45.100 -0.167 0.000 0.688 256 G HN 0.309 nan 8.290 nan 0.000 0.500 257 I N 1.410 122.023 120.570 0.072 0.000 2.404 257 I HA 0.329 4.528 4.170 0.049 0.000 0.293 257 I C -0.177 175.945 176.117 0.009 0.000 0.992 257 I CA -0.877 60.468 61.300 0.076 0.000 1.149 257 I CB 1.634 39.729 38.000 0.158 0.000 1.315 257 I HN 0.072 nan 8.210 nan 0.000 0.446 258 D N 7.744 128.150 120.400 0.009 0.000 2.382 258 D HA 0.118 4.787 4.640 0.049 0.000 0.245 258 D C -1.771 174.511 176.300 -0.031 0.000 1.120 258 D CA -1.534 52.460 54.000 -0.009 0.000 0.890 258 D CB 2.034 42.838 40.800 0.007 0.000 1.201 258 D HN 0.204 nan 8.370 nan 0.000 0.433 259 P HA -0.192 nan 4.420 nan 0.000 0.220 259 P C 1.127 178.399 177.300 -0.047 0.000 1.144 259 P CA 1.466 64.529 63.100 -0.062 0.000 0.800 259 P CB 0.033 31.701 31.700 -0.053 0.000 0.772 260 Q N -1.155 118.633 119.800 -0.021 0.000 2.291 260 Q HA -0.093 4.277 4.340 0.049 0.000 0.205 260 Q C 1.383 177.370 176.000 -0.021 0.000 0.970 260 Q CA 1.169 56.968 55.803 -0.008 0.000 0.876 260 Q CB -0.872 27.878 28.738 0.019 0.000 0.935 260 Q HN 0.302 nan 8.270 nan 0.000 0.455 261 N N 0.100 118.786 118.700 -0.024 0.000 2.295 261 N HA 0.208 4.978 4.740 0.049 0.000 0.221 261 N C -0.788 174.661 175.510 -0.102 0.000 1.129 261 N CA -0.109 52.914 53.050 -0.044 0.000 0.836 261 N CB 0.453 38.966 38.487 0.042 0.000 1.040 261 N HN 0.336 nan 8.380 nan 0.000 0.494 262 M N 1.415 120.945 119.600 -0.116 0.000 2.393 262 M HA 0.380 4.889 4.480 0.049 0.000 0.316 262 M C -1.862 174.358 176.300 -0.134 0.000 1.087 262 M CA -0.562 54.656 55.300 -0.136 0.000 0.937 262 M CB 1.766 34.273 32.600 -0.155 0.000 1.668 262 M HN -0.162 nan 8.290 nan 0.000 0.438 263 L N 4.879 126.026 121.223 -0.126 0.000 2.305 263 L HA 0.477 4.846 4.340 0.049 0.000 0.284 263 L C -0.138 176.679 176.870 -0.089 0.000 1.013 263 L CA -0.624 54.157 54.840 -0.099 0.000 0.819 263 L CB 1.705 43.708 42.059 -0.093 0.000 1.227 263 L HN 0.707 nan 8.230 nan 0.000 0.417 264 E N 3.648 123.753 120.200 -0.158 0.000 2.250 264 E HA 0.637 5.016 4.350 0.049 0.000 0.269 264 E C -1.029 175.227 176.600 -0.572 0.000 1.018 264 E CA -0.633 55.568 56.400 -0.330 0.000 0.873 264 E CB 1.829 31.287 29.700 -0.404 0.000 1.134 264 E HN 0.442 nan 8.360 nan 0.000 0.403 265 F N -1.576 117.756 119.950 -1.030 0.000 2.876 265 F HA 0.728 5.281 4.527 0.044 0.000 0.358 265 F C -0.840 174.031 175.800 -1.547 0.000 1.209 265 F CA -1.291 55.785 58.000 -1.540 0.000 1.051 265 F CB 1.227 39.859 39.000 -0.614 0.000 1.474 265 F HN 0.349 nan 8.300 nan 0.000 0.521 266 W N 0.860 121.892 121.300 -0.447 0.000 2.975 266 W HA 0.191 4.881 4.660 0.049 0.000 0.342 266 W C 0.025 176.134 176.519 -0.682 0.000 1.168 266 W CA -0.331 56.554 57.345 -0.767 0.000 1.141 266 W CB 1.265 29.874 29.460 -1.419 0.000 1.445 266 W HN 0.701 nan 8.180 nan 0.000 0.560 267 D N -0.656 119.561 120.400 -0.305 0.000 2.263 267 D HA -0.202 4.467 4.640 0.049 0.000 0.208 267 D C 1.465 177.779 176.300 0.024 0.000 0.971 267 D CA 1.268 55.197 54.000 -0.119 0.000 0.867 267 D CB -0.568 40.224 40.800 -0.014 0.000 0.929 267 D HN 0.525 nan 8.370 nan 0.000 0.492 268 W N 0.645 122.062 121.300 0.195 0.000 3.292 268 W HA 0.351 5.042 4.660 0.052 0.000 0.263 268 W C -0.576 176.064 176.519 0.201 0.000 1.318 268 W CA -0.640 56.788 57.345 0.138 0.000 1.663 268 W CB -0.455 29.043 29.460 0.063 0.000 1.114 268 W HN -0.257 nan 8.180 nan 0.000 0.706 269 V N 2.682 122.777 119.914 0.301 0.000 2.320 269 V HA 0.435 4.585 4.120 0.049 0.000 0.265 269 V C 1.029 177.354 176.094 0.384 0.000 1.048 269 V CA -0.596 61.956 62.300 0.420 0.000 0.865 269 V CB 0.219 32.312 31.823 0.450 0.000 1.043 269 V HN 0.131 nan 8.190 nan 0.000 0.474 270 G N 3.259 112.315 108.800 0.426 0.000 2.491 270 G HA2 0.390 4.379 3.960 0.049 0.000 0.242 270 G HA3 0.390 4.379 3.960 0.049 0.000 0.242 270 G C 1.116 176.211 174.900 0.325 0.000 1.266 270 G CA 0.171 45.511 45.100 0.400 0.000 0.844 270 G HN 0.862 nan 8.290 nan 0.000 0.571 271 G N 1.389 110.311 108.800 0.204 0.000 2.440 271 G HA2 -0.244 3.746 3.960 0.049 0.000 0.218 271 G HA3 -0.244 3.746 3.960 0.049 0.000 0.218 271 G C 1.641 176.543 174.900 0.003 0.000 1.154 271 G CA 0.868 46.037 45.100 0.114 0.000 0.767 271 G HN 0.770 nan 8.290 nan 0.000 0.552 272 R N -0.874 119.573 120.500 -0.089 0.000 2.313 272 R HA 0.168 4.537 4.340 0.049 0.000 0.199 272 R C 0.274 176.262 176.300 -0.520 0.000 0.958 272 R CA 0.338 56.220 56.100 -0.364 0.000 1.047 272 R CB -0.268 29.730 30.300 -0.504 0.000 0.955 272 R HN 0.449 nan 8.270 nan 0.000 0.481 273 Y N 0.613 120.939 120.300 0.044 0.000 2.716 273 Y HA 0.199 4.776 4.550 0.045 0.000 0.260 273 Y C 1.256 177.310 175.900 0.257 0.000 1.141 273 Y CA -0.408 57.763 58.100 0.118 0.000 1.168 273 Y CB 1.254 39.648 38.460 -0.109 0.000 1.189 273 Y HN 0.197 nan 8.280 nan 0.000 0.549 274 S N -0.827 114.979 115.700 0.176 0.000 2.523 274 S HA -0.021 4.478 4.470 0.049 0.000 0.217 274 S C 1.604 176.160 174.600 -0.075 0.000 0.996 274 S CA 0.017 58.259 58.200 0.070 0.000 0.921 274 S CB -0.486 62.665 63.200 -0.081 0.000 0.829 274 S HN 0.440 nan 8.310 nan 0.000 0.495 275 L N -1.332 119.757 121.223 -0.225 0.000 2.265 275 L HA 0.294 4.663 4.340 0.049 0.000 0.215 275 L C 1.807 178.553 176.870 -0.207 0.000 1.117 275 L CA 0.932 55.569 54.840 -0.338 0.000 0.782 275 L CB -1.565 40.170 42.059 -0.540 0.000 0.914 275 L HN 0.365 nan 8.230 nan 0.000 0.441 276 W N 0.846 122.228 121.300 0.136 0.000 2.800 276 W HA 0.193 4.880 4.660 0.046 0.000 0.249 276 W C 1.847 178.529 176.519 0.272 0.000 1.294 276 W CA 0.390 57.828 57.345 0.155 0.000 1.402 276 W CB -0.717 28.811 29.460 0.114 0.000 1.126 276 W HN 0.367 nan 8.180 nan 0.000 0.652 277 S N 0.316 116.220 115.700 0.339 0.000 2.590 277 S HA 0.644 5.144 4.470 0.049 0.000 0.282 277 S C 1.666 176.324 174.600 0.098 0.000 1.136 277 S CA -0.111 58.224 58.200 0.225 0.000 1.030 277 S CB 0.580 63.782 63.200 0.004 0.000 1.195 277 S HN 0.039 nan 8.310 nan 0.000 0.506 278 A N 0.358 123.158 122.820 -0.032 0.000 1.997 278 A HA -0.069 4.281 4.320 0.049 0.000 0.221 278 A C 2.072 179.547 177.584 -0.183 0.000 1.172 278 A CA 1.548 53.533 52.037 -0.086 0.000 0.645 278 A CB -1.209 17.753 19.000 -0.063 0.000 0.813 278 A HN 0.738 nan 8.150 nan 0.000 0.454 279 I N -0.122 120.238 120.570 -0.351 0.000 2.530 279 I HA -0.201 3.998 4.170 0.049 0.000 0.257 279 I C 2.302 178.325 176.117 -0.156 0.000 1.179 279 I CA 1.472 62.600 61.300 -0.287 0.000 1.440 279 I CB -1.591 36.163 38.000 -0.410 0.000 1.087 279 I HN 0.392 nan 8.210 nan 0.000 0.440 280 G N 0.370 109.096 108.800 -0.124 0.000 3.061 280 G HA2 -0.055 3.935 3.960 0.049 0.000 0.208 280 G HA3 -0.055 3.935 3.960 0.049 0.000 0.208 280 G C 1.570 176.251 174.900 -0.365 0.000 1.175 280 G CA -0.166 44.847 45.100 -0.145 0.000 0.812 280 G HN 0.270 nan 8.290 nan 0.000 0.523 281 L N 1.987 123.062 121.223 -0.247 0.000 2.043 281 L HA -0.150 4.220 4.340 0.049 0.000 0.212 281 L C 3.010 179.795 176.870 -0.142 0.000 1.075 281 L CA 2.651 57.371 54.840 -0.201 0.000 0.752 281 L CB -0.568 41.439 42.059 -0.086 0.000 0.891 281 L HN 0.300 nan 8.230 nan 0.000 0.432 282 S N -1.144 114.505 115.700 -0.084 0.000 2.423 282 S HA -0.145 4.355 4.470 0.049 0.000 0.231 282 S C 2.008 176.612 174.600 0.007 0.000 1.014 282 S CA 1.295 59.466 58.200 -0.048 0.000 0.965 282 S CB -0.953 62.217 63.200 -0.050 0.000 0.785 282 S HN 0.535 nan 8.310 nan 0.000 0.495 283 I N 2.479 123.045 120.570 -0.007 0.000 2.113 283 I HA -0.139 4.060 4.170 0.049 0.000 0.238 283 I C 3.133 179.270 176.117 0.034 0.000 1.070 283 I CA 1.245 62.578 61.300 0.055 0.000 1.332 283 I CB -0.834 37.222 38.000 0.092 0.000 1.044 283 I HN 0.401 nan 8.210 nan 0.000 0.402 284 A N 0.947 123.661 122.820 -0.177 0.000 1.940 284 A HA -0.177 4.172 4.320 0.049 0.000 0.219 284 A C 2.325 179.921 177.584 0.019 0.000 1.176 284 A CA 1.579 53.555 52.037 -0.101 0.000 0.631 284 A CB -0.949 17.885 19.000 -0.277 0.000 0.814 284 A HN 0.404 nan 8.150 nan 0.000 0.446 285 L N -1.926 119.289 121.223 -0.013 0.000 2.093 285 L HA -0.182 4.187 4.340 0.049 0.000 0.208 285 L C 2.654 179.560 176.870 0.061 0.000 1.085 285 L CA 1.668 56.499 54.840 -0.016 0.000 0.755 285 L CB -0.493 41.525 42.059 -0.069 0.000 0.904 285 L HN 0.577 nan 8.230 nan 0.000 0.435 286 H N -0.410 118.650 119.070 -0.016 0.000 2.372 286 H HA -0.075 4.511 4.556 0.050 0.000 0.301 286 H C 1.814 177.173 175.328 0.051 0.000 1.065 286 H CA 1.815 57.868 56.048 0.008 0.000 1.364 286 H CB 0.244 30.018 29.762 0.021 0.000 1.406 286 H HN 0.172 nan 8.280 nan 0.000 0.521 287 V N -3.156 116.811 119.914 0.089 0.000 3.643 287 V HA 0.492 4.642 4.120 0.049 0.000 0.280 287 V C 0.870 177.093 176.094 0.214 0.000 1.351 287 V CA 0.480 62.846 62.300 0.110 0.000 1.073 287 V CB -0.226 31.682 31.823 0.142 0.000 0.863 287 V HN 0.661 nan 8.190 nan 0.000 0.436 288 G N -0.120 108.764 108.800 0.141 0.000 2.712 288 G HA2 -0.211 3.778 3.960 0.049 0.000 0.686 288 G HA3 -0.211 3.778 3.960 0.049 0.000 0.686 288 G C -0.414 174.591 174.900 0.174 0.000 1.181 288 G CA -0.045 45.132 45.100 0.128 0.000 0.762 288 G HN 0.387 nan 8.290 nan 0.000 0.641 289 F N 0.989 120.971 119.950 0.053 0.000 2.171 289 F HA -0.024 4.532 4.527 0.048 0.000 0.300 289 F C 2.331 178.210 175.800 0.131 0.000 1.090 289 F CA 2.459 60.529 58.000 0.117 0.000 1.293 289 F CB 0.070 39.119 39.000 0.081 0.000 1.013 289 F HN 0.534 nan 8.300 nan 0.000 0.486 290 D N -0.709 119.739 120.400 0.081 0.000 2.116 290 D HA -0.230 4.440 4.640 0.049 0.000 0.193 290 D C 2.055 178.280 176.300 -0.124 0.000 0.998 290 D CA 2.053 56.015 54.000 -0.063 0.000 0.836 290 D CB -0.754 39.960 40.800 -0.144 0.000 0.951 290 D HN 0.481 nan 8.370 nan 0.000 0.449 291 H N -1.325 117.735 119.070 -0.016 0.000 2.389 291 H HA -0.041 4.545 4.556 0.049 0.000 0.299 291 H C 1.785 177.068 175.328 -0.074 0.000 1.081 291 H CA 0.658 56.664 56.048 -0.070 0.000 1.345 291 H CB -0.070 29.652 29.762 -0.068 0.000 1.393 291 H HN 0.058 nan 8.280 nan 0.000 0.520 292 F N 1.926 121.811 119.950 -0.109 0.000 2.134 292 F HA -0.178 4.378 4.527 0.047 0.000 0.299 292 F C 2.109 177.755 175.800 -0.257 0.000 1.097 292 F CA 1.487 59.365 58.000 -0.204 0.000 1.264 292 F CB -0.090 38.744 39.000 -0.277 0.000 1.001 292 F HN 0.100 nan 8.300 nan 0.000 0.479 293 E N -0.383 119.581 120.200 -0.394 0.000 2.110 293 E HA -0.275 4.104 4.350 0.049 0.000 0.193 293 E C 2.146 178.641 176.600 -0.175 0.000 0.988 293 E CA 1.501 57.700 56.400 -0.336 0.000 0.804 293 E CB -0.215 29.347 29.700 -0.230 0.000 0.745 293 E HN 0.608 nan 8.360 nan 0.000 0.458 294 Q N 0.277 120.018 119.800 -0.098 0.000 2.119 294 Q HA -0.157 4.212 4.340 0.049 0.000 0.201 294 Q C 2.277 178.260 176.000 -0.029 0.000 0.972 294 Q CA 0.789 56.596 55.803 0.007 0.000 0.847 294 Q CB -0.084 28.675 28.738 0.036 0.000 0.903 294 Q HN 0.194 nan 8.270 nan 0.000 0.433 295 L N 0.562 121.712 121.223 -0.123 0.000 2.012 295 L HA -0.195 4.174 4.340 0.049 0.000 0.210 295 L C 1.910 178.745 176.870 -0.058 0.000 1.073 295 L CA 1.619 56.387 54.840 -0.120 0.000 0.748 295 L CB -0.305 41.644 42.059 -0.184 0.000 0.891 295 L HN 0.204 nan 8.230 nan 0.000 0.431 296 L N -1.347 119.771 121.223 -0.177 0.000 2.046 296 L HA -0.213 4.156 4.340 0.049 0.000 0.208 296 L C 2.714 179.535 176.870 -0.082 0.000 1.077 296 L CA 1.526 56.302 54.840 -0.107 0.000 0.747 296 L CB -0.890 41.046 42.059 -0.205 0.000 0.896 296 L HN 0.344 nan 8.230 nan 0.000 0.432 297 S N -0.033 115.634 115.700 -0.054 0.000 2.383 297 S HA -0.114 4.385 4.470 0.049 0.000 0.227 297 S C 1.984 176.517 174.600 -0.112 0.000 1.026 297 S CA 1.296 59.537 58.200 0.068 0.000 0.981 297 S CB -0.342 62.992 63.200 0.222 0.000 0.818 297 S HN 0.539 nan 8.310 nan 0.000 0.472 298 G N 0.662 109.083 108.800 -0.633 0.000 2.402 298 G HA2 -0.009 3.980 3.960 0.049 0.000 0.216 298 G HA3 -0.009 3.980 3.960 0.049 0.000 0.216 298 G C 1.649 176.299 174.900 -0.416 0.000 1.162 298 G CA 0.870 45.205 45.100 -1.274 0.000 0.777 298 G HN 0.639 nan 8.290 nan 0.000 0.539 299 A N 0.497 123.177 122.820 -0.232 0.000 1.877 299 A HA -0.128 4.222 4.320 0.049 0.000 0.216 299 A C 2.112 179.650 177.584 -0.077 0.000 1.186 299 A CA 2.142 54.046 52.037 -0.222 0.000 0.620 299 A CB -0.861 17.737 19.000 -0.669 0.000 0.822 299 A HN 0.501 nan 8.150 nan 0.000 0.443 300 H N -2.102 116.895 119.070 -0.121 0.000 2.352 300 H HA -0.230 4.355 4.556 0.048 0.000 0.299 300 H C 1.761 177.142 175.328 0.089 0.000 1.097 300 H CA 2.232 58.271 56.048 -0.014 0.000 1.311 300 H CB -0.494 29.271 29.762 0.005 0.000 1.377 300 H HN 0.693 nan 8.280 nan 0.000 0.504 301 W N 0.135 121.388 121.300 -0.080 0.000 2.335 301 W HA -0.287 4.402 4.660 0.048 0.000 0.311 301 W C 2.425 178.939 176.519 -0.008 0.000 1.213 301 W CA 1.995 59.321 57.345 -0.032 0.000 1.274 301 W CB -0.335 29.187 29.460 0.104 0.000 1.148 301 W HN 0.301 nan 8.180 nan 0.000 0.498 302 M N 1.012 120.853 119.600 0.401 0.000 2.213 302 M HA -0.180 4.329 4.480 0.049 0.000 0.263 302 M C 1.379 177.828 176.300 0.250 0.000 1.062 302 M CA 2.056 57.572 55.300 0.360 0.000 1.105 302 M CB -0.836 31.951 32.600 0.312 0.000 1.385 302 M HN -0.115 nan 8.290 nan 0.000 0.417 303 D N -0.304 120.214 120.400 0.195 0.000 2.104 303 D HA -0.185 4.484 4.640 0.049 0.000 0.194 303 D C 2.013 178.362 176.300 0.080 0.000 0.994 303 D CA 1.234 55.417 54.000 0.305 0.000 0.830 303 D CB -0.345 40.599 40.800 0.240 0.000 0.959 303 D HN 0.423 nan 8.370 nan 0.000 0.452 304 Q N -0.242 119.436 119.800 -0.203 0.000 2.119 304 Q HA -0.157 4.212 4.340 0.049 0.000 0.201 304 Q C 2.091 177.861 176.000 -0.383 0.000 0.972 304 Q CA 1.038 56.623 55.803 -0.363 0.000 0.847 304 Q CB -0.590 27.851 28.738 -0.495 0.000 0.903 304 Q HN 0.563 nan 8.270 nan 0.000 0.433 305 H N 0.074 118.843 119.070 -0.503 0.000 2.321 305 H HA -0.153 4.432 4.556 0.048 0.000 0.300 305 H C 1.702 176.941 175.328 -0.148 0.000 1.087 305 H CA 1.699 57.499 56.048 -0.414 0.000 1.319 305 H CB -0.326 29.193 29.762 -0.406 0.000 1.379 305 H HN 0.171 nan 8.280 nan 0.000 0.501 306 F N 0.261 120.071 119.950 -0.234 0.000 2.134 306 F HA -0.114 4.443 4.527 0.049 0.000 0.299 306 F C 2.127 177.666 175.800 -0.434 0.000 1.097 306 F CA 1.161 58.990 58.000 -0.284 0.000 1.264 306 F CB -0.803 38.059 39.000 -0.231 0.000 1.001 306 F HN 0.328 nan 8.300 nan 0.000 0.479 307 L N 0.390 121.223 121.223 -0.651 0.000 2.093 307 L HA -0.101 4.268 4.340 0.049 0.000 0.208 307 L C 1.839 178.330 176.870 -0.632 0.000 1.085 307 L CA 1.819 56.109 54.840 -0.918 0.000 0.755 307 L CB -0.608 40.850 42.059 -1.001 0.000 0.904 307 L HN -0.082 nan 8.230 nan 0.000 0.435 308 K N -1.395 118.710 120.400 -0.492 0.000 2.373 308 K HA 0.287 4.636 4.320 0.049 0.000 0.200 308 K C 0.201 176.601 176.600 -0.334 0.000 1.054 308 K CA 0.139 56.198 56.287 -0.379 0.000 1.065 308 K CB 0.312 32.617 32.500 -0.324 0.000 0.886 308 K HN 0.201 nan 8.250 nan 0.000 0.546 309 T N 3.847 118.166 114.554 -0.392 0.000 2.845 309 T HA 0.310 4.690 4.350 0.049 0.000 0.288 309 T C -2.613 171.932 174.700 -0.258 0.000 0.980 309 T CA -1.525 60.373 62.100 -0.337 0.000 1.071 309 T CB 1.660 70.213 68.868 -0.525 0.000 0.941 309 T HN -0.118 nan 8.240 nan 0.000 0.487 310 P HA 0.125 nan 4.420 nan 0.000 0.266 310 P C 0.983 178.208 177.300 -0.126 0.000 1.195 310 P CA -0.135 62.878 63.100 -0.145 0.000 0.768 310 P CB 0.444 32.077 31.700 -0.111 0.000 0.838 311 L N 2.211 123.367 121.223 -0.112 0.000 2.043 311 L HA -0.236 4.134 4.340 0.049 0.000 0.212 311 L C 2.265 179.092 176.870 -0.071 0.000 1.075 311 L CA 1.682 56.473 54.840 -0.082 0.000 0.752 311 L CB -0.938 41.077 42.059 -0.073 0.000 0.891 311 L HN 0.536 nan 8.230 nan 0.000 0.432 312 E N 1.108 121.262 120.200 -0.076 0.000 2.409 312 E HA -0.216 4.163 4.350 0.049 0.000 0.198 312 E C 1.068 177.638 176.600 -0.050 0.000 1.024 312 E CA 1.192 57.547 56.400 -0.074 0.000 0.861 312 E CB -0.063 29.589 29.700 -0.080 0.000 0.788 312 E HN 0.513 nan 8.360 nan 0.000 0.521 313 K N 0.491 120.870 120.400 -0.034 0.000 2.506 313 K HA 0.161 4.511 4.320 0.049 0.000 0.204 313 K C -0.002 176.635 176.600 0.063 0.000 1.045 313 K CA -0.304 55.994 56.287 0.019 0.000 1.074 313 K CB 0.485 32.993 32.500 0.012 0.000 0.842 313 K HN -0.079 nan 8.250 nan 0.000 0.514 314 N N 1.165 119.879 118.700 0.022 0.000 2.439 314 N HA 0.178 4.948 4.740 0.049 0.000 0.249 314 N C 0.512 176.137 175.510 0.193 0.000 1.003 314 N CA 0.043 53.120 53.050 0.046 0.000 0.942 314 N CB 1.586 40.053 38.487 -0.034 0.000 1.115 314 N HN 0.116 nan 8.380 nan 0.000 0.505 315 A N 6.819 129.912 122.820 0.455 0.000 1.851 315 A HA -0.046 4.303 4.320 0.049 0.000 0.216 315 A C -0.588 177.043 177.584 0.078 0.000 1.195 315 A CA 1.284 53.448 52.037 0.211 0.000 0.622 315 A CB -1.254 17.838 19.000 0.153 0.000 0.831 315 A HN 0.638 nan 8.150 nan 0.000 0.444 316 P HA -0.083 nan 4.420 nan 0.000 0.218 316 P C 1.626 178.913 177.300 -0.022 0.000 1.149 316 P CA 1.417 64.491 63.100 -0.043 0.000 0.817 316 P CB -0.287 31.324 31.700 -0.149 0.000 0.785 317 V N 0.536 120.490 119.914 0.068 0.000 2.295 317 V HA -0.230 3.919 4.120 0.049 0.000 0.246 317 V C 2.801 178.871 176.094 -0.040 0.000 1.049 317 V CA 1.660 63.995 62.300 0.057 0.000 1.024 317 V CB -1.309 30.572 31.823 0.096 0.000 0.648 317 V HN 0.018 nan 8.190 nan 0.000 0.447 318 L N -0.814 120.357 121.223 -0.086 0.000 2.046 318 L HA -0.175 4.195 4.340 0.049 0.000 0.208 318 L C 2.441 179.207 176.870 -0.173 0.000 1.077 318 L CA 1.433 56.149 54.840 -0.207 0.000 0.747 318 L CB -0.563 41.260 42.059 -0.394 0.000 0.896 318 L HN 0.308 nan 8.230 nan 0.000 0.432 319 L N -0.324 120.832 121.223 -0.112 0.000 2.046 319 L HA -0.210 4.159 4.340 0.049 0.000 0.208 319 L C 2.910 179.762 176.870 -0.031 0.000 1.077 319 L CA 1.221 56.029 54.840 -0.053 0.000 0.747 319 L CB -0.753 41.250 42.059 -0.093 0.000 0.896 319 L HN 0.252 nan 8.230 nan 0.000 0.432 320 A N 0.189 122.973 122.820 -0.060 0.000 1.877 320 A HA -0.162 4.187 4.320 0.049 0.000 0.216 320 A C 2.249 179.791 177.584 -0.069 0.000 1.186 320 A CA 1.412 53.404 52.037 -0.075 0.000 0.620 320 A CB -0.694 18.253 19.000 -0.089 0.000 0.822 320 A HN 0.349 nan 8.150 nan 0.000 0.443 321 L N -0.722 120.461 121.223 -0.068 0.000 2.046 321 L HA -0.181 4.188 4.340 0.049 0.000 0.208 321 L C 2.560 179.429 176.870 -0.001 0.000 1.077 321 L CA 1.061 55.867 54.840 -0.055 0.000 0.747 321 L CB -0.591 41.413 42.059 -0.092 0.000 0.896 321 L HN 0.364 nan 8.230 nan 0.000 0.432 322 L N -0.418 120.804 121.223 -0.002 0.000 2.079 322 L HA -0.158 4.211 4.340 0.049 0.000 0.210 322 L C 2.664 179.627 176.870 0.155 0.000 1.081 322 L CA 1.414 56.286 54.840 0.053 0.000 0.752 322 L CB -1.105 41.038 42.059 0.139 0.000 0.896 322 L HN 0.318 nan 8.230 nan 0.000 0.433 323 G N 0.150 109.069 108.800 0.198 0.000 2.418 323 G HA2 -0.199 3.790 3.960 0.049 0.000 0.217 323 G HA3 -0.199 3.790 3.960 0.049 0.000 0.217 323 G C 1.530 176.605 174.900 0.292 0.000 1.158 323 G CA 0.420 45.691 45.100 0.286 0.000 0.771 323 G HN 0.168 nan 8.290 nan 0.000 0.545 324 I N -0.069 120.612 120.570 0.185 0.000 2.226 324 I HA -0.152 4.047 4.170 0.049 0.000 0.245 324 I C 2.426 178.739 176.117 0.326 0.000 1.100 324 I CA 0.873 62.315 61.300 0.237 0.000 1.374 324 I CB -0.998 37.049 38.000 0.078 0.000 1.057 324 I HN 0.480 nan 8.210 nan 0.000 0.413 325 W N 1.502 122.818 121.300 0.028 0.000 2.335 325 W HA -0.310 4.379 4.660 0.048 0.000 0.311 325 W C 2.474 179.057 176.519 0.107 0.000 1.213 325 W CA 1.468 58.800 57.345 -0.022 0.000 1.274 325 W CB -0.416 28.916 29.460 -0.212 0.000 1.148 325 W HN 0.093 nan 8.180 nan 0.000 0.498 326 Y N 0.331 120.822 120.300 0.319 0.000 2.263 326 Y HA -0.113 4.466 4.550 0.048 0.000 0.292 326 Y C 2.455 178.475 175.900 0.200 0.000 1.130 326 Y CA 1.322 59.543 58.100 0.202 0.000 1.179 326 Y CB -1.112 37.455 38.460 0.178 0.000 0.998 326 Y HN -0.095 nan 8.280 nan 0.000 0.532 327 I N -0.160 120.639 120.570 0.381 0.000 2.235 327 I HA -0.258 3.942 4.170 0.049 0.000 0.241 327 I C 1.348 177.616 176.117 0.252 0.000 1.085 327 I CA 1.628 63.123 61.300 0.325 0.000 1.378 327 I CB -0.266 37.987 38.000 0.422 0.000 1.076 327 I HN 0.164 nan 8.210 nan 0.000 0.415 328 N N -1.035 117.837 118.700 0.287 0.000 2.405 328 N HA 0.000 4.770 4.740 0.049 0.000 0.175 328 N C 1.487 177.072 175.510 0.125 0.000 1.051 328 N CA 0.445 53.664 53.050 0.282 0.000 0.899 328 N CB 0.256 39.013 38.487 0.451 0.000 1.000 328 N HN 0.301 nan 8.380 nan 0.000 0.451 329 C N -1.080 118.159 119.300 -0.102 0.000 2.469 329 C HA 0.194 4.684 4.460 0.049 0.000 0.309 329 C C 1.839 176.333 174.990 -0.828 0.000 1.385 329 C CA -0.103 58.525 59.018 -0.649 0.000 1.890 329 C CB -0.846 26.244 27.740 -1.083 0.000 2.245 329 C HN 0.422 nan 8.230 nan 0.000 0.530 330 Y N 1.136 121.175 120.300 -0.435 0.000 2.490 330 Y HA 0.254 4.833 4.550 0.048 0.000 0.285 330 Y C 2.138 178.030 175.900 -0.014 0.000 1.117 330 Y CA 1.223 59.240 58.100 -0.138 0.000 1.262 330 Y CB -0.320 38.158 38.460 0.029 0.000 1.043 330 Y HN 0.426 nan 8.280 nan 0.000 0.553 331 G N -0.265 108.620 108.800 0.142 0.000 2.160 331 G HA2 -0.294 3.695 3.960 0.049 0.000 0.244 331 G HA3 -0.294 3.695 3.960 0.049 0.000 0.244 331 G C -0.175 174.807 174.900 0.137 0.000 1.022 331 G CA -0.065 45.108 45.100 0.121 0.000 0.741 331 G HN 0.288 nan 8.290 nan 0.000 0.508 332 C N 0.620 120.029 119.300 0.181 0.000 2.629 332 C HA 0.320 4.809 4.460 0.049 0.000 0.410 332 C C 1.856 176.931 174.990 0.142 0.000 1.339 332 C CA -0.083 59.024 59.018 0.148 0.000 1.810 332 C CB 0.433 28.263 27.740 0.149 0.000 2.549 332 C HN 0.625 nan 8.230 nan 0.000 0.589 333 E N 0.617 120.877 120.200 0.101 0.000 2.208 333 E HA -0.077 4.303 4.350 0.049 0.000 0.193 333 E C 1.132 177.808 176.600 0.127 0.000 0.988 333 E CA 0.999 57.449 56.400 0.084 0.000 0.828 333 E CB 0.262 29.982 29.700 0.033 0.000 0.763 333 E HN 0.903 nan 8.360 nan 0.000 0.478 334 T N -2.279 112.380 114.554 0.175 0.000 2.916 334 T HA 0.437 4.816 4.350 0.049 0.000 0.292 334 T C -1.130 173.763 174.700 0.323 0.000 1.064 334 T CA -0.918 61.347 62.100 0.274 0.000 1.011 334 T CB 2.182 71.256 68.868 0.343 0.000 1.152 334 T HN 0.056 nan 8.240 nan 0.000 0.510 335 H N -0.048 119.159 119.070 0.229 0.000 2.934 335 H HA 0.663 5.249 4.556 0.049 0.000 0.340 335 H C -0.813 174.460 175.328 -0.091 0.000 1.008 335 H CA -0.207 55.903 56.048 0.103 0.000 1.317 335 H CB 1.273 31.114 29.762 0.132 0.000 1.670 335 H HN 1.069 nan 8.280 nan 0.000 0.516 336 A N 4.664 127.097 122.820 -0.645 0.000 2.290 336 A HA 0.536 4.885 4.320 0.049 0.000 0.310 336 A C -1.328 175.923 177.584 -0.555 0.000 1.202 336 A CA -0.625 50.879 52.037 -0.890 0.000 0.837 336 A CB 0.445 18.744 19.000 -1.169 0.000 1.139 336 A HN 0.511 nan 8.150 nan 0.000 0.509 337 L N 3.047 124.066 121.223 -0.339 0.000 2.280 337 L HA 0.452 4.821 4.340 0.049 0.000 0.287 337 L C -0.479 176.343 176.870 -0.080 0.000 1.023 337 L CA 0.079 54.871 54.840 -0.080 0.000 0.819 337 L CB 0.858 42.967 42.059 0.084 0.000 1.212 337 L HN 0.627 nan 8.230 nan 0.000 0.420 338 L N 6.667 127.835 121.223 -0.091 0.000 2.495 338 L HA 0.377 4.746 4.340 0.049 0.000 0.248 338 L C -2.236 174.712 176.870 0.130 0.000 1.229 338 L CA -1.443 53.340 54.840 -0.094 0.000 0.942 338 L CB 1.302 43.093 42.059 -0.447 0.000 1.242 338 L HN 0.374 nan 8.230 nan 0.000 0.484 339 P HA 0.046 nan 4.420 nan 0.000 0.282 339 P C -0.822 176.636 177.300 0.264 0.000 1.262 339 P CA -0.170 63.075 63.100 0.242 0.000 0.773 339 P CB 0.575 32.340 31.700 0.109 0.000 0.879 340 Y N 2.622 123.034 120.300 0.187 0.000 2.724 340 Y HA 0.229 4.808 4.550 0.049 0.000 0.354 340 Y C 0.731 176.699 175.900 0.113 0.000 1.270 340 Y CA 0.413 58.612 58.100 0.165 0.000 1.902 340 Y CB -0.326 38.283 38.460 0.249 0.000 1.981 340 Y HN 0.345 nan 8.280 nan 0.000 0.428 341 D N 0.806 121.298 120.400 0.153 0.000 2.484 341 D HA 0.001 4.670 4.640 0.049 0.000 0.206 341 D C 0.365 176.733 176.300 0.113 0.000 1.322 341 D CA -0.157 53.934 54.000 0.153 0.000 0.913 341 D CB 1.353 42.279 40.800 0.209 0.000 1.559 341 D HN 0.237 nan 8.370 nan 0.000 0.565 342 Q N 2.591 122.408 119.800 0.027 0.000 2.170 342 Q HA -0.119 4.250 4.340 0.049 0.000 0.203 342 Q C 1.111 177.158 176.000 0.078 0.000 0.976 342 Q CA 1.691 57.476 55.803 -0.030 0.000 0.858 342 Q CB -0.158 28.472 28.738 -0.181 0.000 0.907 342 Q HN 0.683 nan 8.270 nan 0.000 0.433 343 Y N -0.983 119.400 120.300 0.138 0.000 2.333 343 Y HA -0.109 4.470 4.550 0.048 0.000 0.290 343 Y C 1.437 177.472 175.900 0.225 0.000 1.144 343 Y CA 0.566 58.776 58.100 0.184 0.000 1.228 343 Y CB 0.073 38.618 38.460 0.142 0.000 0.985 343 Y HN 0.127 nan 8.280 nan 0.000 0.542 344 M N 0.302 120.096 119.600 0.322 0.000 2.608 344 M HA -0.004 4.506 4.480 0.049 0.000 0.224 344 M C 1.228 177.667 176.300 0.232 0.000 1.204 344 M CA 0.290 55.725 55.300 0.225 0.000 0.984 344 M CB -0.482 32.183 32.600 0.109 0.000 1.691 344 M HN 0.463 nan 8.290 nan 0.000 0.469 345 H N -1.242 117.907 119.070 0.132 0.000 2.518 345 H HA 0.016 4.602 4.556 0.050 0.000 0.289 345 H C 1.448 176.844 175.328 0.114 0.000 1.051 345 H CA 0.848 56.959 56.048 0.105 0.000 1.280 345 H CB 0.083 29.884 29.762 0.065 0.000 1.380 345 H HN 0.115 nan 8.280 nan 0.000 0.566 346 R N -0.393 119.938 120.500 -0.283 0.000 2.468 346 R HA 0.101 4.470 4.340 0.049 0.000 0.280 346 R C 0.758 177.057 176.300 -0.003 0.000 0.963 346 R CA -0.253 55.721 56.100 -0.211 0.000 1.083 346 R CB -0.804 29.271 30.300 -0.374 0.000 1.200 346 R HN 0.362 nan 8.270 nan 0.000 0.541 347 F N 1.680 121.605 119.950 -0.043 0.000 2.102 347 F HA -0.135 4.423 4.527 0.053 0.000 0.298 347 F C 2.093 177.962 175.800 0.115 0.000 1.105 347 F CA 1.669 59.693 58.000 0.039 0.000 1.239 347 F CB -0.001 39.052 39.000 0.088 0.000 0.991 347 F HN 0.098 nan 8.300 nan 0.000 0.474 348 A N 0.269 123.220 122.820 0.219 0.000 1.902 348 A HA -0.069 4.280 4.320 0.049 0.000 0.217 348 A C 2.393 179.995 177.584 0.031 0.000 1.181 348 A CA 1.722 53.827 52.037 0.115 0.000 0.623 348 A CB -1.567 17.505 19.000 0.120 0.000 0.818 348 A HN 0.476 nan 8.150 nan 0.000 0.443 349 A N -1.450 121.378 122.820 0.013 0.000 1.940 349 A HA -0.157 4.192 4.320 0.049 0.000 0.219 349 A C 2.129 179.642 177.584 -0.118 0.000 1.176 349 A CA 1.755 53.770 52.037 -0.037 0.000 0.631 349 A CB -0.835 18.141 19.000 -0.041 0.000 0.814 349 A HN 0.763 nan 8.150 nan 0.000 0.446 350 Y N -0.812 119.305 120.300 -0.305 0.000 2.145 350 Y HA -0.200 4.382 4.550 0.054 0.000 0.286 350 Y C 1.825 177.364 175.900 -0.601 0.000 1.145 350 Y CA 1.985 59.785 58.100 -0.501 0.000 1.148 350 Y CB -0.415 37.641 38.460 -0.672 0.000 0.981 350 Y HN 0.283 nan 8.280 nan 0.000 0.507 351 F N 0.299 120.055 119.950 -0.324 0.000 2.661 351 F HA -0.110 4.447 4.527 0.050 0.000 0.298 351 F C 2.300 177.949 175.800 -0.252 0.000 1.137 351 F CA 0.737 58.520 58.000 -0.361 0.000 1.454 351 F CB -0.217 38.543 39.000 -0.400 0.000 1.103 351 F HN 0.125 nan 8.300 nan 0.000 0.577 352 Q N 0.086 119.840 119.800 -0.076 0.000 2.061 352 Q HA -0.314 4.055 4.340 0.049 0.000 0.204 352 Q C 2.229 178.147 176.000 -0.136 0.000 0.984 352 Q CA 2.023 57.789 55.803 -0.062 0.000 0.846 352 Q CB -0.318 28.394 28.738 -0.044 0.000 0.902 352 Q HN 0.513 nan 8.270 nan 0.000 0.421 353 Q N -0.373 119.266 119.800 -0.269 0.000 2.046 353 Q HA -0.132 4.237 4.340 0.049 0.000 0.200 353 Q C 2.096 177.890 176.000 -0.344 0.000 0.975 353 Q CA 1.437 57.054 55.803 -0.308 0.000 0.836 353 Q CB -0.278 28.228 28.738 -0.387 0.000 0.896 353 Q HN 0.436 nan 8.270 nan 0.000 0.428 354 G N 0.737 109.228 108.800 -0.514 0.000 2.446 354 G HA2 -0.304 3.686 3.960 0.049 0.000 0.217 354 G HA3 -0.304 3.686 3.960 0.049 0.000 0.217 354 G C 1.215 176.051 174.900 -0.106 0.000 1.168 354 G CA 1.139 45.976 45.100 -0.439 0.000 0.771 354 G HN 0.395 nan 8.290 nan 0.000 0.551 355 D N 0.088 120.504 120.400 0.025 0.000 2.146 355 D HA 0.034 4.703 4.640 0.049 0.000 0.209 355 D C 2.760 179.083 176.300 0.039 0.000 0.973 355 D CA 0.621 54.668 54.000 0.079 0.000 0.860 355 D CB -0.133 40.730 40.800 0.105 0.000 1.015 355 D HN 0.274 nan 8.370 nan 0.000 0.465 356 M N 0.296 119.900 119.600 0.007 0.000 2.175 356 M HA -0.058 4.451 4.480 0.049 0.000 0.264 356 M C 2.150 178.439 176.300 -0.018 0.000 1.063 356 M CA 1.012 56.315 55.300 0.005 0.000 1.119 356 M CB -0.088 32.511 32.600 -0.002 0.000 1.377 356 M HN 0.000 nan 8.290 nan 0.000 0.415 357 E N -0.171 119.996 120.200 -0.056 0.000 2.216 357 E HA -0.097 4.282 4.350 0.049 0.000 0.192 357 E C 1.817 178.393 176.600 -0.040 0.000 0.988 357 E CA 0.892 57.257 56.400 -0.059 0.000 0.834 357 E CB 0.289 29.930 29.700 -0.098 0.000 0.772 357 E HN 0.373 nan 8.360 nan 0.000 0.479 358 S N 0.873 116.552 115.700 -0.035 0.000 2.345 358 S HA -0.034 4.465 4.470 0.049 0.000 0.219 358 S C 1.335 175.935 174.600 0.000 0.000 1.031 358 S CA 0.947 59.130 58.200 -0.028 0.000 0.984 358 S CB -0.014 63.185 63.200 -0.001 0.000 0.874 358 S HN 0.264 nan 8.310 nan 0.000 0.451 359 N N 0.616 119.351 118.700 0.059 0.000 2.203 359 N HA 0.179 4.948 4.740 0.049 0.000 0.207 359 N C 0.396 175.937 175.510 0.051 0.000 1.130 359 N CA 0.032 53.157 53.050 0.125 0.000 0.861 359 N CB 0.480 39.155 38.487 0.313 0.000 1.005 359 N HN 0.300 nan 8.380 nan 0.000 0.507 360 G N 1.116 109.930 108.800 0.023 0.000 2.985 360 G HA2 0.167 4.156 3.960 0.049 0.000 0.282 360 G HA3 0.167 4.156 3.960 0.049 0.000 0.282 360 G C 0.147 175.064 174.900 0.029 0.000 0.791 360 G CA 0.012 45.110 45.100 -0.003 0.000 1.934 360 G HN -0.143 nan 8.290 nan 0.000 0.563 361 K N 0.541 120.962 120.400 0.035 0.000 2.482 361 K HA 0.316 4.666 4.320 0.049 0.000 0.257 361 K C -0.495 176.193 176.600 0.146 0.000 0.969 361 K CA -0.946 55.412 56.287 0.119 0.000 0.842 361 K CB 2.003 34.563 32.500 0.100 0.000 1.359 361 K HN 0.462 nan 8.250 nan 0.000 0.441 362 Y N -1.250 119.030 120.300 -0.033 0.000 2.666 362 Y HA 0.425 5.000 4.550 0.041 0.000 0.260 362 Y C -0.167 175.707 175.900 -0.043 0.000 1.089 362 Y CA -0.574 57.481 58.100 -0.076 0.000 1.246 362 Y CB 0.859 39.271 38.460 -0.079 0.000 1.353 362 Y HN 0.152 nan 8.280 nan 0.000 0.558 363 I N 3.052 123.442 120.570 -0.300 0.000 2.404 363 I HA 0.299 4.498 4.170 0.049 0.000 0.293 363 I C 0.546 176.643 176.117 -0.032 0.000 0.992 363 I CA -0.699 60.440 61.300 -0.269 0.000 1.149 363 I CB 1.661 39.462 38.000 -0.331 0.000 1.315 363 I HN 0.310 nan 8.210 nan 0.000 0.446 364 T N 1.727 116.278 114.554 -0.005 0.000 2.824 364 T HA 0.270 4.649 4.350 0.049 0.000 0.277 364 T C 1.109 175.863 174.700 0.090 0.000 0.975 364 T CA -0.546 61.601 62.100 0.079 0.000 0.966 364 T CB 1.478 70.381 68.868 0.059 0.000 1.054 364 T HN 0.664 nan 8.240 nan 0.000 0.533 365 K N 0.087 120.516 120.400 0.047 0.000 2.211 365 K HA -0.131 4.219 4.320 0.049 0.000 0.204 365 K C 2.232 178.722 176.600 -0.183 0.000 1.047 365 K CA 1.627 57.760 56.287 -0.257 0.000 0.935 365 K CB -0.460 31.772 32.500 -0.447 0.000 0.728 365 K HN 0.710 nan 8.250 nan 0.000 0.452 366 S N -1.459 114.191 115.700 -0.083 0.000 2.527 366 S HA 0.100 4.600 4.470 0.049 0.000 0.222 366 S C 1.331 175.905 174.600 -0.042 0.000 0.985 366 S CA 0.566 58.729 58.200 -0.062 0.000 0.921 366 S CB 0.292 63.469 63.200 -0.037 0.000 0.772 366 S HN 0.531 nan 8.310 nan 0.000 0.529 367 G N 0.546 109.326 108.800 -0.032 0.000 2.176 367 G HA2 -0.075 3.914 3.960 0.049 0.000 0.232 367 G HA3 -0.075 3.914 3.960 0.049 0.000 0.232 367 G C 0.234 175.100 174.900 -0.056 0.000 0.986 367 G CA -0.104 44.973 45.100 -0.038 0.000 0.643 367 G HN 1.264 nan 8.290 nan 0.000 0.522 368 A N 0.363 123.157 122.820 -0.044 0.000 2.388 368 A HA 0.674 5.023 4.320 0.049 0.000 0.257 368 A C 0.821 178.356 177.584 -0.082 0.000 1.095 368 A CA 0.061 52.071 52.037 -0.045 0.000 0.791 368 A CB 0.351 19.341 19.000 -0.016 0.000 1.029 368 A HN 0.535 nan 8.150 nan 0.000 0.489 369 R N 1.810 122.262 120.500 -0.080 0.000 2.347 369 R HA 0.299 4.668 4.340 0.049 0.000 0.304 369 R C 0.117 176.372 176.300 -0.075 0.000 1.072 369 R CA -0.128 55.917 56.100 -0.091 0.000 0.980 369 R CB 0.247 30.535 30.300 -0.019 0.000 0.986 369 R HN 0.759 nan 8.270 nan 0.000 0.448 370 V N 1.856 121.692 119.914 -0.129 0.000 2.788 370 V HA 0.008 4.157 4.120 0.049 0.000 0.307 370 V C 0.319 176.280 176.094 -0.222 0.000 1.069 370 V CA -0.105 62.024 62.300 -0.284 0.000 1.173 370 V CB 0.976 32.445 31.823 -0.590 0.000 0.925 370 V HN 0.879 nan 8.190 nan 0.000 0.492 371 D N 1.810 122.103 120.400 -0.179 0.000 2.670 371 D HA 0.252 4.922 4.640 0.049 0.000 0.255 371 D C -0.025 176.287 176.300 0.020 0.000 1.286 371 D CA 0.059 54.032 54.000 -0.045 0.000 0.830 371 D CB -0.549 40.275 40.800 0.039 0.000 1.065 371 D HN 1.053 nan 8.370 nan 0.000 0.486 372 H N -3.747 115.301 119.070 -0.036 0.000 2.990 372 H HA 0.511 5.096 4.556 0.050 0.000 0.336 372 H C -0.674 174.575 175.328 -0.132 0.000 1.306 372 H CA -1.081 54.935 56.048 -0.053 0.000 1.118 372 H CB 0.426 30.148 29.762 -0.068 0.000 1.856 372 H HN -0.298 nan 8.280 nan 0.000 0.538 373 Q N 0.879 120.689 119.800 0.017 0.000 2.392 373 Q HA 0.258 4.627 4.340 0.049 0.000 0.262 373 Q C 0.317 176.033 176.000 -0.473 0.000 1.003 373 Q CA 0.710 56.421 55.803 -0.153 0.000 0.888 373 Q CB 1.489 30.198 28.738 -0.049 0.000 1.260 373 Q HN 0.977 nan 8.270 nan 0.000 0.435 374 T N -2.078 112.070 114.554 -0.678 0.000 2.747 374 T HA 0.550 4.929 4.350 0.049 0.000 0.236 374 T C 0.613 174.693 174.700 -1.033 0.000 1.046 374 T CA -0.236 61.047 62.100 -1.362 0.000 1.054 374 T CB -0.372 68.031 68.868 -0.776 0.000 2.287 374 T HN 0.564 nan 8.240 nan 0.000 0.523 375 G N 2.888 111.337 108.800 -0.584 0.000 2.484 375 G HA2 0.484 4.474 3.960 0.049 0.000 0.235 375 G HA3 0.484 4.474 3.960 0.049 0.000 0.235 375 G C -2.260 172.636 174.900 -0.006 0.000 1.282 375 G CA -0.774 44.276 45.100 -0.083 0.000 0.857 375 G HN 0.682 nan 8.290 nan 0.000 0.571 376 P HA 0.356 nan 4.420 nan 0.000 0.280 376 P C -0.257 177.119 177.300 0.127 0.000 1.272 376 P CA -0.719 62.464 63.100 0.139 0.000 0.819 376 P CB 1.403 33.241 31.700 0.231 0.000 1.122 377 I N 0.573 121.222 120.570 0.131 0.000 2.396 377 I HA 0.105 4.304 4.170 0.049 0.000 0.289 377 I C 0.323 176.597 176.117 0.262 0.000 1.056 377 I CA -0.391 60.991 61.300 0.136 0.000 1.365 377 I CB 0.688 38.729 38.000 0.067 0.000 1.407 377 I HN -0.025 nan 8.210 nan 0.000 0.509 378 V N 7.481 127.533 119.914 0.230 0.000 2.481 378 V HA 0.490 4.639 4.120 0.049 0.000 0.286 378 V C -0.322 175.956 176.094 0.306 0.000 1.042 378 V CA -0.281 62.171 62.300 0.254 0.000 0.928 378 V CB 1.227 33.148 31.823 0.164 0.000 0.986 378 V HN 0.830 nan 8.190 nan 0.000 0.462 379 W N 2.643 123.945 121.300 0.004 0.000 2.959 379 W HA 0.828 5.516 4.660 0.047 0.000 0.358 379 W C -0.315 176.180 176.519 -0.040 0.000 1.228 379 W CA -0.656 56.662 57.345 -0.046 0.000 1.183 379 W CB 1.251 30.641 29.460 -0.116 0.000 1.467 379 W HN 1.067 nan 8.180 nan 0.000 0.578 380 G N 0.867 109.664 108.800 -0.006 0.000 2.337 380 G HA2 0.345 4.334 3.960 0.049 0.000 0.310 380 G HA3 0.345 4.334 3.960 0.049 0.000 0.310 380 G C -2.024 172.970 174.900 0.157 0.000 1.534 380 G CA -0.904 44.110 45.100 -0.144 0.000 0.982 380 G HN 0.521 nan 8.290 nan 0.000 0.672 381 E N 0.144 120.521 120.200 0.295 0.000 2.367 381 E HA 0.582 4.961 4.350 0.049 0.000 0.273 381 E C -2.546 174.138 176.600 0.141 0.000 0.903 381 E CA -1.493 55.067 56.400 0.266 0.000 0.764 381 E CB 2.898 32.818 29.700 0.367 0.000 1.252 381 E HN 0.372 nan 8.360 nan 0.000 0.446 382 P HA 0.101 nan 4.420 nan 0.000 0.269 382 P C 0.085 177.241 177.300 -0.241 0.000 1.209 382 P CA -0.153 62.929 63.100 -0.030 0.000 0.776 382 P CB 0.467 32.183 31.700 0.026 0.000 0.876 383 G N 0.713 109.154 108.800 -0.600 0.000 2.467 383 G HA2 0.318 4.308 3.960 0.049 0.000 0.257 383 G HA3 0.318 4.308 3.960 0.049 0.000 0.257 383 G C 0.993 175.490 174.900 -0.672 0.000 1.227 383 G CA -0.320 44.060 45.100 -1.200 0.000 0.835 383 G HN 0.535 nan 8.290 nan 0.000 0.556 384 T N -0.613 113.712 114.554 -0.381 0.000 3.129 384 T HA -0.029 4.351 4.350 0.049 0.000 0.251 384 T C 1.753 176.300 174.700 -0.255 0.000 1.117 384 T CA 0.164 62.065 62.100 -0.332 0.000 1.034 384 T CB -0.091 68.759 68.868 -0.029 0.000 0.968 384 T HN 0.366 nan 8.240 nan 0.000 0.526 385 N N 2.814 121.394 118.700 -0.200 0.000 2.037 385 N HA -0.100 4.669 4.740 0.049 0.000 0.196 385 N C 2.223 177.576 175.510 -0.262 0.000 1.034 385 N CA 1.856 54.833 53.050 -0.122 0.000 0.861 385 N CB -1.268 37.172 38.487 -0.079 0.000 1.039 385 N HN 0.589 nan 8.380 nan 0.000 0.427 386 G N 0.879 109.424 108.800 -0.426 0.000 2.469 386 G HA2 -0.310 3.679 3.960 0.049 0.000 0.220 386 G HA3 -0.310 3.679 3.960 0.049 0.000 0.220 386 G C 1.470 175.654 174.900 -1.193 0.000 1.136 386 G CA 0.838 45.427 45.100 -0.852 0.000 0.759 386 G HN 0.417 nan 8.290 nan 0.000 0.562 387 Q N -0.637 118.341 119.800 -1.370 0.000 2.181 387 Q HA -0.111 4.258 4.340 0.049 0.000 0.205 387 Q C 1.720 177.237 176.000 -0.806 0.000 0.980 387 Q CA 1.177 56.134 55.803 -1.410 0.000 0.862 387 Q CB -0.078 27.969 28.738 -1.152 0.000 0.905 387 Q HN 0.637 nan 8.270 nan 0.000 0.429 388 H N -2.210 116.640 119.070 -0.366 0.000 2.549 388 H HA 0.345 4.930 4.556 0.049 0.000 0.279 388 H C 0.808 176.056 175.328 -0.134 0.000 1.018 388 H CA 0.601 56.538 56.048 -0.185 0.000 1.175 388 H CB 0.738 30.411 29.762 -0.148 0.000 1.485 388 H HN 0.250 nan 8.280 nan 0.000 0.543 389 A N 0.604 123.340 122.820 -0.140 0.000 2.042 389 A HA 0.142 4.491 4.320 0.049 0.000 0.204 389 A C 1.131 178.788 177.584 0.121 0.000 1.712 389 A CA 0.194 52.225 52.037 -0.010 0.000 0.890 389 A CB -0.156 18.852 19.000 0.013 0.000 1.176 389 A HN 0.224 nan 8.150 nan 0.000 0.573 390 F N -3.939 116.156 119.950 0.241 0.000 2.798 390 F HA 0.471 5.028 4.527 0.050 0.000 0.328 390 F C 1.031 177.073 175.800 0.405 0.000 1.098 390 F CA -0.807 57.373 58.000 0.300 0.000 1.172 390 F CB -0.108 39.101 39.000 0.348 0.000 1.072 390 F HN 0.064 nan 8.300 nan 0.000 0.555 391 Y N 1.766 122.129 120.300 0.104 0.000 2.497 391 Y HA -0.101 4.478 4.550 0.049 0.000 0.292 391 Y C 2.638 178.745 175.900 0.345 0.000 1.137 391 Y CA 1.114 59.367 58.100 0.257 0.000 1.285 391 Y CB -0.907 37.673 38.460 0.200 0.000 0.991 391 Y HN 0.331 nan 8.280 nan 0.000 0.556 392 Q N 0.795 120.830 119.800 0.391 0.000 2.077 392 Q HA -0.227 4.142 4.340 0.049 0.000 0.206 392 Q C 2.177 178.333 176.000 0.260 0.000 0.989 392 Q CA 2.050 58.025 55.803 0.287 0.000 0.853 392 Q CB -0.780 28.068 28.738 0.184 0.000 0.907 392 Q HN 0.612 nan 8.270 nan 0.000 0.418 393 L N -0.693 120.686 121.223 0.261 0.000 2.109 393 L HA -0.019 4.350 4.340 0.049 0.000 0.207 393 L C 2.107 179.083 176.870 0.176 0.000 1.086 393 L CA 0.954 55.907 54.840 0.189 0.000 0.760 393 L CB -0.130 42.031 42.059 0.171 0.000 0.910 393 L HN 0.356 nan 8.230 nan 0.000 0.437 394 I N -0.991 119.709 120.570 0.217 0.000 2.286 394 I HA -0.289 3.910 4.170 0.049 0.000 0.248 394 I C 2.316 178.431 176.117 -0.003 0.000 1.115 394 I CA 1.006 62.350 61.300 0.074 0.000 1.392 394 I CB -0.650 37.326 38.000 -0.039 0.000 1.065 394 I HN 0.359 nan 8.210 nan 0.000 0.418 395 H N 0.364 119.532 119.070 0.163 0.000 2.403 395 H HA 0.054 4.639 4.556 0.049 0.000 0.298 395 H C 1.215 176.594 175.328 0.084 0.000 1.059 395 H CA 1.081 57.245 56.048 0.194 0.000 1.363 395 H CB 0.381 30.360 29.762 0.362 0.000 1.410 395 H HN 0.469 nan 8.280 nan 0.000 0.528 396 Q N -0.200 119.684 119.800 0.140 0.000 2.064 396 Q HA 0.199 4.568 4.340 0.049 0.000 0.213 396 Q C 0.725 176.735 176.000 0.017 0.000 0.779 396 Q CA -0.274 55.531 55.803 0.003 0.000 1.032 396 Q CB 1.939 30.606 28.738 -0.117 0.000 1.203 396 Q HN 0.216 nan 8.270 nan 0.000 0.457 397 G N 0.415 109.245 108.800 0.049 0.000 2.494 397 G HA2 0.164 4.154 3.960 0.049 0.000 0.270 397 G HA3 0.164 4.154 3.960 0.049 0.000 0.270 397 G C 0.692 175.606 174.900 0.022 0.000 1.423 397 G CA 0.286 45.408 45.100 0.036 0.000 1.055 397 G HN 0.174 nan 8.290 nan 0.000 0.536 398 T N -2.671 111.893 114.554 0.018 0.000 3.174 398 T HA 0.401 4.780 4.350 0.049 0.000 0.269 398 T C 0.266 174.976 174.700 0.018 0.000 1.017 398 T CA -0.250 61.858 62.100 0.015 0.000 0.899 398 T CB 0.202 69.075 68.868 0.009 0.000 1.077 398 T HN 0.180 nan 8.240 nan 0.000 0.552 399 K N 1.528 121.939 120.400 0.019 0.000 2.207 399 K HA 0.595 4.944 4.320 0.049 0.000 0.255 399 K C -0.695 175.915 176.600 0.017 0.000 0.941 399 K CA -0.649 55.649 56.287 0.020 0.000 0.825 399 K CB 1.969 34.478 32.500 0.014 0.000 1.119 399 K HN 0.230 nan 8.250 nan 0.000 0.430 400 M N 4.469 124.075 119.600 0.011 0.000 2.144 400 M HA 0.415 4.925 4.480 0.049 0.000 0.356 400 M C -1.237 175.041 176.300 -0.037 0.000 1.217 400 M CA -0.213 55.066 55.300 -0.035 0.000 1.087 400 M CB 0.342 32.911 32.600 -0.052 0.000 1.609 400 M HN 0.568 nan 8.290 nan 0.000 0.467 401 I N 7.620 128.148 120.570 -0.070 0.000 2.542 401 I HA 0.347 4.546 4.170 0.049 0.000 0.278 401 I C -2.286 173.741 176.117 -0.149 0.000 1.069 401 I CA -1.897 59.384 61.300 -0.031 0.000 1.100 401 I CB 1.508 39.556 38.000 0.080 0.000 1.204 401 I HN 0.488 nan 8.210 nan 0.000 0.470 402 P HA 0.064 nan 4.420 nan 0.000 0.264 402 P C -0.865 176.261 177.300 -0.290 0.000 1.193 402 P CA -0.041 62.897 63.100 -0.270 0.000 0.763 402 P CB 0.392 32.006 31.700 -0.142 0.000 0.810 403 C N 3.047 122.228 119.300 -0.198 0.000 2.455 403 C HA 0.383 4.873 4.460 0.049 0.000 0.320 403 C C -0.336 174.656 174.990 0.003 0.000 1.226 403 C CA -0.453 58.441 59.018 -0.208 0.000 1.569 403 C CB 1.370 29.084 27.740 -0.045 0.000 2.200 403 C HN 0.501 nan 8.230 nan 0.000 0.491 404 D N 1.899 122.286 120.400 -0.022 0.000 2.329 404 D HA 0.438 5.107 4.640 0.049 0.000 0.232 404 D C -0.687 175.755 176.300 0.237 0.000 1.088 404 D CA 0.013 54.164 54.000 0.252 0.000 0.835 404 D CB 0.691 41.737 40.800 0.410 0.000 1.078 404 D HN 0.257 nan 8.370 nan 0.000 0.495 405 F N 1.978 122.011 119.950 0.137 0.000 2.410 405 F HA 0.397 4.954 4.527 0.050 0.000 0.349 405 F C 0.098 176.190 175.800 0.487 0.000 1.117 405 F CA -0.647 57.473 58.000 0.201 0.000 1.104 405 F CB 0.787 39.633 39.000 -0.256 0.000 1.122 405 F HN 0.049 nan 8.300 nan 0.000 0.483 406 L N 5.134 126.772 121.223 0.691 0.000 2.362 406 L HA 0.705 5.074 4.340 0.049 0.000 0.271 406 L C -0.809 176.239 176.870 0.297 0.000 1.002 406 L CA -0.445 54.729 54.840 0.557 0.000 0.818 406 L CB 2.312 44.642 42.059 0.452 0.000 1.298 406 L HN 0.564 nan 8.230 nan 0.000 0.420 407 I N 2.920 123.323 120.570 -0.279 0.000 2.787 407 I HA 0.444 4.644 4.170 0.049 0.000 0.294 407 I C -2.740 172.634 176.117 -1.238 0.000 1.365 407 I CA -1.644 59.274 61.300 -0.637 0.000 1.029 407 I CB 3.398 40.824 38.000 -0.957 0.000 1.313 407 I HN 0.394 nan 8.210 nan 0.000 0.431 408 P HA 0.141 nan 4.420 nan 0.000 0.280 408 P C 0.528 177.702 177.300 -0.210 0.000 1.244 408 P CA -0.155 62.595 63.100 -0.583 0.000 0.784 408 P CB 1.909 33.576 31.700 -0.054 0.000 0.913 409 V N 2.868 122.679 119.914 -0.171 0.000 2.295 409 V HA -0.190 3.959 4.120 0.049 0.000 0.246 409 V C 1.314 177.472 176.094 0.107 0.000 1.049 409 V CA 1.795 64.078 62.300 -0.029 0.000 1.024 409 V CB -0.977 30.818 31.823 -0.048 0.000 0.648 409 V HN 0.588 nan 8.190 nan 0.000 0.447 410 Q N 0.248 120.057 119.800 0.014 0.000 2.296 410 Q HA 0.331 4.700 4.340 0.049 0.000 0.257 410 Q C 0.016 175.895 176.000 -0.201 0.000 0.942 410 Q CA -0.080 55.687 55.803 -0.061 0.000 0.939 410 Q CB 1.525 30.250 28.738 -0.022 0.000 1.198 410 Q HN 0.366 nan 8.270 nan 0.000 0.429 411 T N 1.296 115.565 114.554 -0.475 0.000 2.904 411 T HA 0.024 4.403 4.350 0.049 0.000 0.290 411 T C 1.092 175.661 174.700 -0.219 0.000 1.018 411 T CA -0.379 61.435 62.100 -0.477 0.000 1.075 411 T CB 0.794 69.212 68.868 -0.750 0.000 0.986 411 T HN 0.519 nan 8.240 nan 0.000 0.523 412 Q N 1.599 121.309 119.800 -0.151 0.000 2.369 412 Q HA -0.003 4.366 4.340 0.049 0.000 0.206 412 Q C -0.003 175.675 176.000 -0.536 0.000 0.963 412 Q CA 1.102 56.734 55.803 -0.285 0.000 0.894 412 Q CB 0.098 28.705 28.738 -0.218 0.000 0.965 412 Q HN 0.648 nan 8.270 nan 0.000 0.475 413 H N 0.370 119.399 119.070 -0.068 0.000 2.488 413 H HA 0.196 4.782 4.556 0.049 0.000 0.237 413 H C -2.124 173.148 175.328 -0.094 0.000 1.395 413 H CA -1.679 54.322 56.048 -0.077 0.000 1.491 413 H CB 1.122 30.834 29.762 -0.084 0.000 1.567 413 H HN 0.023 nan 8.280 nan 0.000 0.508 414 P HA 0.069 nan 4.420 nan 0.000 0.225 414 P C 0.769 178.077 177.300 0.014 0.000 1.768 414 P CA -0.172 62.923 63.100 -0.008 0.000 0.943 414 P CB -0.779 30.905 31.700 -0.027 0.000 1.936 415 I N -2.980 117.593 120.570 0.005 0.000 2.938 415 I HA 0.235 4.434 4.170 0.049 0.000 0.285 415 I C 0.733 176.876 176.117 0.044 0.000 1.182 415 I CA -0.639 60.652 61.300 -0.014 0.000 1.388 415 I CB 0.116 38.046 38.000 -0.116 0.000 1.390 415 I HN -0.049 nan 8.210 nan 0.000 0.600 416 R N 2.203 122.732 120.500 0.048 0.000 3.416 416 R HA -0.213 4.157 4.340 0.049 0.000 0.263 416 R C 0.105 176.447 176.300 0.070 0.000 1.053 416 R CA 1.049 57.198 56.100 0.081 0.000 0.705 416 R CB -2.094 28.306 30.300 0.165 0.000 1.124 416 R HN 0.939 nan 8.270 nan 0.000 0.444 417 K N -1.591 118.837 120.400 0.046 0.000 3.016 417 K HA -0.292 4.058 4.320 0.049 0.000 0.262 417 K C 0.846 177.476 176.600 0.050 0.000 1.043 417 K CA 1.115 57.424 56.287 0.037 0.000 0.761 417 K CB -1.570 30.946 32.500 0.028 0.000 1.230 417 K HN 0.893 nan 8.250 nan 0.000 0.485 418 G N -0.405 108.438 108.800 0.072 0.000 2.157 418 G HA2 -0.326 3.664 3.960 0.049 0.000 0.239 418 G HA3 -0.326 3.664 3.960 0.049 0.000 0.239 418 G C 0.579 175.553 174.900 0.123 0.000 0.982 418 G CA 0.259 45.417 45.100 0.097 0.000 0.650 418 G HN 0.236 nan 8.290 nan 0.000 0.527 419 L N 0.492 121.788 121.223 0.122 0.000 2.017 419 L HA 0.102 4.472 4.340 0.049 0.000 0.208 419 L C 2.393 179.316 176.870 0.088 0.000 1.073 419 L CA 3.188 58.079 54.840 0.084 0.000 0.745 419 L CB -0.677 41.417 42.059 0.059 0.000 0.894 419 L HN 0.406 nan 8.230 nan 0.000 0.432 420 H N -2.085 117.015 119.070 0.050 0.000 2.353 420 H HA -0.165 4.420 4.556 0.049 0.000 0.300 420 H C 2.169 177.555 175.328 0.097 0.000 1.090 420 H CA 2.059 58.142 56.048 0.058 0.000 1.327 420 H CB -0.218 29.574 29.762 0.051 0.000 1.383 420 H HN 0.503 nan 8.280 nan 0.000 0.508 421 H N 0.481 119.631 119.070 0.134 0.000 2.428 421 H HA -0.027 4.559 4.556 0.049 0.000 0.296 421 H C 2.231 177.583 175.328 0.040 0.000 1.062 421 H CA 1.474 57.566 56.048 0.072 0.000 1.350 421 H CB 0.165 29.954 29.762 0.045 0.000 1.403 421 H HN 0.237 nan 8.280 nan 0.000 0.533 422 K N 0.233 120.660 120.400 0.045 0.000 2.032 422 K HA -0.139 4.210 4.320 0.049 0.000 0.209 422 K C 1.979 178.552 176.600 -0.046 0.000 1.048 422 K CA 2.004 58.277 56.287 -0.024 0.000 0.927 422 K CB -0.206 32.298 32.500 0.005 0.000 0.712 422 K HN 0.322 nan 8.250 nan 0.000 0.441 423 I N 0.816 121.373 120.570 -0.021 0.000 2.202 423 I HA -0.259 3.940 4.170 0.049 0.000 0.242 423 I C 2.368 178.490 176.117 0.009 0.000 1.091 423 I CA 0.530 61.820 61.300 -0.017 0.000 1.368 423 I CB -0.274 37.703 38.000 -0.038 0.000 1.058 423 I HN 0.213 nan 8.210 nan 0.000 0.410 424 L N 0.873 122.104 121.223 0.014 0.000 1.990 424 L HA -0.231 4.138 4.340 0.049 0.000 0.213 424 L C 2.381 179.270 176.870 0.032 0.000 1.072 424 L CA 1.933 56.814 54.840 0.068 0.000 0.755 424 L CB -0.542 41.550 42.059 0.055 0.000 0.889 424 L HN 0.123 nan 8.230 nan 0.000 0.432 425 L N -0.887 120.234 121.223 -0.171 0.000 2.042 425 L HA -0.249 4.120 4.340 0.049 0.000 0.210 425 L C 2.662 179.520 176.870 -0.021 0.000 1.076 425 L CA 1.382 56.122 54.840 -0.168 0.000 0.749 425 L CB -0.910 40.988 42.059 -0.268 0.000 0.893 425 L HN 0.408 nan 8.230 nan 0.000 0.432 426 A N -0.035 122.769 122.820 -0.027 0.000 1.908 426 A HA -0.239 4.110 4.320 0.049 0.000 0.218 426 A C 2.108 179.695 177.584 0.004 0.000 1.181 426 A CA 2.039 54.066 52.037 -0.016 0.000 0.627 426 A CB -0.667 18.318 19.000 -0.024 0.000 0.818 426 A HN 0.498 nan 8.150 nan 0.000 0.445 427 N N -1.287 117.447 118.700 0.056 0.000 2.142 427 N HA -0.148 4.621 4.740 0.049 0.000 0.186 427 N C 1.624 177.154 175.510 0.033 0.000 1.023 427 N CA 1.592 54.704 53.050 0.103 0.000 0.852 427 N CB -0.408 38.216 38.487 0.229 0.000 0.998 427 N HN 0.567 nan 8.380 nan 0.000 0.424 428 F N 2.232 122.021 119.950 -0.268 0.000 2.091 428 F HA -0.172 4.384 4.527 0.048 0.000 0.299 428 F C 2.150 177.727 175.800 -0.371 0.000 1.103 428 F CA 1.336 58.973 58.000 -0.605 0.000 1.228 428 F CB -0.322 38.352 39.000 -0.543 0.000 0.984 428 F HN -0.078 nan 8.300 nan 0.000 0.477 429 L N -0.158 121.008 121.223 -0.095 0.000 2.072 429 L HA -0.117 4.253 4.340 0.049 0.000 0.205 429 L C 2.814 179.529 176.870 -0.260 0.000 1.079 429 L CA 1.084 55.812 54.840 -0.188 0.000 0.752 429 L CB -1.185 40.843 42.059 -0.052 0.000 0.906 429 L HN 0.236 nan 8.230 nan 0.000 0.436 430 A N -0.839 121.878 122.820 -0.172 0.000 1.930 430 A HA -0.182 4.168 4.320 0.049 0.000 0.217 430 A C 2.281 179.770 177.584 -0.158 0.000 1.175 430 A CA 1.121 53.069 52.037 -0.149 0.000 0.627 430 A CB -0.308 18.638 19.000 -0.090 0.000 0.815 430 A HN 0.369 nan 8.150 nan 0.000 0.443 431 Q N -0.270 119.437 119.800 -0.154 0.000 2.079 431 Q HA -0.140 4.229 4.340 0.049 0.000 0.200 431 Q C 2.403 178.223 176.000 -0.300 0.000 0.974 431 Q CA 2.226 57.995 55.803 -0.057 0.000 0.840 431 Q CB -0.945 27.935 28.738 0.238 0.000 0.898 431 Q HN 0.875 nan 8.270 nan 0.000 0.430 432 T N -1.832 112.329 114.554 -0.655 0.000 2.904 432 T HA -0.093 4.286 4.350 0.049 0.000 0.267 432 T C 1.706 176.182 174.700 -0.373 0.000 1.059 432 T CA 1.202 62.904 62.100 -0.662 0.000 1.137 432 T CB -0.020 68.353 68.868 -0.825 0.000 0.879 432 T HN 0.319 nan 8.240 nan 0.000 0.467 433 E N 1.495 121.502 120.200 -0.323 0.000 2.051 433 E HA -0.085 4.295 4.350 0.049 0.000 0.192 433 E C 2.474 178.965 176.600 -0.181 0.000 0.991 433 E CA 1.034 57.281 56.400 -0.255 0.000 0.799 433 E CB -0.440 29.120 29.700 -0.233 0.000 0.748 433 E HN 0.630 nan 8.360 nan 0.000 0.449 434 A N 1.139 123.879 122.820 -0.133 0.000 1.902 434 A HA -0.154 4.195 4.320 0.049 0.000 0.217 434 A C 2.228 179.831 177.584 0.032 0.000 1.181 434 A CA 1.147 53.145 52.037 -0.066 0.000 0.623 434 A CB -0.710 18.271 19.000 -0.032 0.000 0.818 434 A HN 0.314 nan 8.150 nan 0.000 0.443 435 L N -1.290 119.941 121.223 0.014 0.000 2.083 435 L HA -0.210 4.159 4.340 0.049 0.000 0.209 435 L C 2.882 179.730 176.870 -0.037 0.000 1.083 435 L CA 1.590 56.402 54.840 -0.046 0.000 0.752 435 L CB -0.375 41.571 42.059 -0.188 0.000 0.899 435 L HN 0.500 nan 8.230 nan 0.000 0.433 436 M N -0.169 119.383 119.600 -0.079 0.000 2.077 436 M HA -0.227 4.282 4.480 0.049 0.000 0.261 436 M C 2.429 178.715 176.300 -0.023 0.000 1.070 436 M CA 1.861 57.128 55.300 -0.055 0.000 1.125 436 M CB -0.138 32.384 32.600 -0.130 0.000 1.339 436 M HN 0.146 nan 8.290 nan 0.000 0.409 437 K N -0.543 119.825 120.400 -0.054 0.000 2.076 437 K HA 0.052 4.401 4.320 0.049 0.000 0.204 437 K C 0.974 177.577 176.600 0.005 0.000 1.051 437 K CA 1.196 57.458 56.287 -0.041 0.000 0.949 437 K CB -0.129 32.318 32.500 -0.089 0.000 0.726 437 K HN 0.515 nan 8.250 nan 0.000 0.443 438 G N 1.154 109.966 108.800 0.020 0.000 2.645 438 G HA2 -0.315 3.674 3.960 0.049 0.000 0.246 438 G HA3 -0.315 3.674 3.960 0.049 0.000 0.246 438 G C -0.987 173.933 174.900 0.034 0.000 1.322 438 G CA 0.196 45.351 45.100 0.093 0.000 0.898 438 G HN 0.397 nan 8.290 nan 0.000 0.573 439 K N -0.716 119.764 120.400 0.134 0.000 2.615 439 K HA 0.510 4.859 4.320 0.049 0.000 0.249 439 K C -0.530 176.146 176.600 0.126 0.000 0.977 439 K CA -1.013 55.334 56.287 0.099 0.000 0.833 439 K CB 0.885 33.451 32.500 0.110 0.000 1.208 439 K HN 0.402 nan 8.250 nan 0.000 0.443 440 L N 5.347 126.614 121.223 0.073 0.000 2.452 440 L HA 0.223 4.593 4.340 0.049 0.000 0.267 440 L C -1.510 175.395 176.870 0.058 0.000 1.188 440 L CA -1.857 53.020 54.840 0.060 0.000 0.821 440 L CB 0.380 42.463 42.059 0.040 0.000 1.102 440 L HN 0.590 nan 8.230 nan 0.000 0.470 441 P HA -0.223 nan 4.420 nan 0.000 0.216 441 P C 1.300 178.620 177.300 0.032 0.000 1.154 441 P CA 1.533 64.655 63.100 0.037 0.000 0.865 441 P CB 0.173 31.887 31.700 0.024 0.000 0.789 442 E N 0.396 120.612 120.200 0.027 0.000 2.110 442 E HA -0.227 4.152 4.350 0.049 0.000 0.193 442 E C 1.684 178.297 176.600 0.022 0.000 0.988 442 E CA 1.227 57.640 56.400 0.021 0.000 0.804 442 E CB -0.803 28.907 29.700 0.017 0.000 0.745 442 E HN 0.298 nan 8.360 nan 0.000 0.458 443 E N 0.911 121.126 120.200 0.025 0.000 2.072 443 E HA -0.125 4.255 4.350 0.049 0.000 0.191 443 E C 2.201 178.818 176.600 0.028 0.000 0.985 443 E CA 0.994 57.407 56.400 0.021 0.000 0.801 443 E CB -0.159 29.552 29.700 0.018 0.000 0.750 443 E HN 0.454 nan 8.360 nan 0.000 0.452 444 A N 1.661 124.508 122.820 0.046 0.000 1.930 444 A HA -0.185 4.164 4.320 0.049 0.000 0.217 444 A C 2.115 179.724 177.584 0.042 0.000 1.175 444 A CA 1.329 53.400 52.037 0.057 0.000 0.627 444 A CB -0.421 18.629 19.000 0.084 0.000 0.815 444 A HN 0.069 nan 8.150 nan 0.000 0.443 445 R N 0.009 120.530 120.500 0.034 0.000 2.073 445 R HA -0.141 4.229 4.340 0.049 0.000 0.234 445 R C 1.943 178.255 176.300 0.020 0.000 1.134 445 R CA 1.705 57.820 56.100 0.026 0.000 0.952 445 R CB -0.223 30.090 30.300 0.021 0.000 0.850 445 R HN 0.402 nan 8.270 nan 0.000 0.433 446 K N 0.463 120.873 120.400 0.017 0.000 2.097 446 K HA -0.169 4.181 4.320 0.049 0.000 0.206 446 K C 1.962 178.568 176.600 0.011 0.000 1.049 446 K CA 1.562 57.856 56.287 0.012 0.000 0.933 446 K CB -0.078 32.427 32.500 0.008 0.000 0.717 446 K HN 0.441 nan 8.250 nan 0.000 0.442 447 E N 0.814 121.023 120.200 0.014 0.000 2.072 447 E HA -0.115 4.264 4.350 0.049 0.000 0.191 447 E C 2.155 178.765 176.600 0.015 0.000 0.985 447 E CA 0.726 57.133 56.400 0.013 0.000 0.801 447 E CB -0.062 29.648 29.700 0.016 0.000 0.750 447 E HN 0.196 nan 8.360 nan 0.000 0.452 448 L N 0.699 121.935 121.223 0.021 0.000 2.093 448 L HA -0.201 4.168 4.340 0.049 0.000 0.208 448 L C 2.556 179.435 176.870 0.015 0.000 1.085 448 L CA 1.102 55.954 54.840 0.021 0.000 0.755 448 L CB -0.224 41.851 42.059 0.027 0.000 0.904 448 L HN 0.121 nan 8.230 nan 0.000 0.435 449 Q N -0.373 119.435 119.800 0.013 0.000 2.050 449 Q HA -0.210 4.159 4.340 0.049 0.000 0.202 449 Q C 2.361 178.366 176.000 0.007 0.000 0.980 449 Q CA 1.816 57.625 55.803 0.010 0.000 0.840 449 Q CB -0.258 28.485 28.738 0.009 0.000 0.898 449 Q HN 0.565 nan 8.270 nan 0.000 0.424 450 A N 0.386 123.210 122.820 0.006 0.000 2.067 450 A HA 0.014 4.363 4.320 0.049 0.000 0.219 450 A C 2.039 179.625 177.584 0.003 0.000 1.158 450 A CA 1.250 53.289 52.037 0.003 0.000 0.661 450 A CB -0.395 18.606 19.000 0.001 0.000 0.801 450 A HN 0.378 nan 8.150 nan 0.000 0.452 451 A N -1.499 121.324 122.820 0.005 0.000 2.238 451 A HA 0.407 4.756 4.320 0.049 0.000 0.208 451 A C 1.677 179.263 177.584 0.004 0.000 1.177 451 A CA 1.106 53.146 52.037 0.005 0.000 0.804 451 A CB -0.915 18.090 19.000 0.008 0.000 0.823 451 A HN 1.839 nan 8.150 nan 0.000 0.482 452 G N -0.757 108.046 108.800 0.005 0.000 2.171 452 G HA2 -0.232 3.757 3.960 0.049 0.000 0.238 452 G HA3 -0.232 3.757 3.960 0.049 0.000 0.238 452 G C 0.035 174.938 174.900 0.005 0.000 1.039 452 G CA 0.448 45.551 45.100 0.004 0.000 0.759 452 G HN 0.522 nan 8.290 nan 0.000 0.501 453 K N 1.059 121.463 120.400 0.007 0.000 2.218 453 K HA 0.583 4.932 4.320 0.049 0.000 0.276 453 K C 1.123 177.728 176.600 0.008 0.000 1.022 453 K CA 0.383 56.675 56.287 0.009 0.000 0.946 453 K CB 0.896 33.403 32.500 0.012 0.000 1.000 453 K HN 0.506 nan 8.250 nan 0.000 0.468 454 S N 3.530 119.235 115.700 0.008 0.000 2.585 454 S HA 0.181 4.681 4.470 0.049 0.000 0.273 454 S C -1.452 173.154 174.600 0.010 0.000 1.339 454 S CA -0.967 57.237 58.200 0.008 0.000 1.028 454 S CB 0.737 63.940 63.200 0.006 0.000 0.906 454 S HN 0.495 nan 8.310 nan 0.000 0.528 455 P HA -0.181 nan 4.420 nan 0.000 0.217 455 P C 1.241 178.549 177.300 0.012 0.000 1.148 455 P CA 1.642 64.748 63.100 0.010 0.000 0.828 455 P CB 0.066 31.772 31.700 0.008 0.000 0.783 456 E N 0.452 120.658 120.200 0.011 0.000 2.028 456 E HA -0.178 4.202 4.350 0.049 0.000 0.191 456 E C 1.638 178.247 176.600 0.015 0.000 0.988 456 E CA 1.582 57.989 56.400 0.012 0.000 0.799 456 E CB -0.688 29.017 29.700 0.009 0.000 0.755 456 E HN 0.025 nan 8.360 nan 0.000 0.447 457 D N 0.330 120.738 120.400 0.013 0.000 2.144 457 D HA -0.150 4.520 4.640 0.049 0.000 0.199 457 D C 2.004 178.318 176.300 0.022 0.000 0.984 457 D CA 0.741 54.750 54.000 0.015 0.000 0.834 457 D CB -0.290 40.516 40.800 0.010 0.000 0.955 457 D HN 0.234 nan 8.370 nan 0.000 0.465 458 L N 0.835 122.071 121.223 0.021 0.000 1.989 458 L HA -0.186 4.184 4.340 0.049 0.000 0.211 458 L C 2.082 178.972 176.870 0.033 0.000 1.071 458 L CA 1.508 56.364 54.840 0.026 0.000 0.749 458 L CB -0.016 42.056 42.059 0.021 0.000 0.890 458 L HN -0.104 nan 8.230 nan 0.000 0.431 459 E N -0.043 120.174 120.200 0.028 0.000 2.150 459 E HA -0.210 4.169 4.350 0.049 0.000 0.193 459 E C 2.149 178.774 176.600 0.042 0.000 0.985 459 E CA 0.947 57.365 56.400 0.029 0.000 0.814 459 E CB -0.110 29.602 29.700 0.020 0.000 0.752 459 E HN 0.526 nan 8.360 nan 0.000 0.466 460 K N 0.416 120.846 120.400 0.049 0.000 2.057 460 K HA 0.001 4.351 4.320 0.049 0.000 0.206 460 K C 2.255 178.936 176.600 0.135 0.000 1.050 460 K CA 0.507 56.838 56.287 0.073 0.000 0.935 460 K CB -0.054 32.476 32.500 0.050 0.000 0.715 460 K HN 0.127 nan 8.250 nan 0.000 0.439 461 L N 0.955 122.242 121.223 0.107 0.000 2.270 461 L HA -0.114 4.255 4.340 0.049 0.000 0.210 461 L C 2.286 179.252 176.870 0.161 0.000 1.104 461 L CA 0.168 55.091 54.840 0.140 0.000 0.804 461 L CB -0.130 41.968 42.059 0.065 0.000 0.937 461 L HN 0.143 nan 8.230 nan 0.000 0.450 462 L N 1.542 122.821 121.223 0.093 0.000 1.978 462 L HA -0.169 4.200 4.340 0.049 0.000 0.218 462 L C -0.519 176.371 176.870 0.032 0.000 1.075 462 L CA 2.391 57.265 54.840 0.058 0.000 0.767 462 L CB -1.732 40.348 42.059 0.034 0.000 0.890 462 L HN 0.111 nan 8.230 nan 0.000 0.434 463 P HA -0.193 nan 4.420 nan 0.000 0.218 463 P C 1.221 178.418 177.300 -0.171 0.000 1.149 463 P CA 1.735 64.761 63.100 -0.124 0.000 0.817 463 P CB -0.520 31.052 31.700 -0.214 0.000 0.785 464 H N -0.057 118.993 119.070 -0.033 0.000 2.521 464 H HA 0.067 4.652 4.556 0.049 0.000 0.286 464 H C 1.552 176.829 175.328 -0.085 0.000 1.034 464 H CA 0.888 56.900 56.048 -0.060 0.000 1.278 464 H CB 0.058 29.798 29.762 -0.037 0.000 1.386 464 H HN 0.263 nan 8.280 nan 0.000 0.567 465 K N 1.011 121.454 120.400 0.073 0.000 2.374 465 K HA 0.143 4.492 4.320 0.049 0.000 0.196 465 K C 0.176 176.852 176.600 0.126 0.000 1.023 465 K CA -0.004 56.340 56.287 0.095 0.000 1.103 465 K CB 0.976 33.549 32.500 0.122 0.000 0.848 465 K HN -0.052 nan 8.250 nan 0.000 0.528 466 V N 1.981 121.908 119.914 0.022 0.000 2.546 466 V HA 0.195 4.344 4.120 0.049 0.000 0.284 466 V C -0.348 175.732 176.094 -0.023 0.000 1.050 466 V CA -0.288 62.056 62.300 0.072 0.000 0.981 466 V CB 0.490 32.325 31.823 0.020 0.000 0.990 466 V HN -0.021 nan 8.190 nan 0.000 0.474 467 F N 2.657 122.625 119.950 0.030 0.000 2.427 467 F HA 0.420 4.976 4.527 0.049 0.000 0.348 467 F C 1.256 177.082 175.800 0.044 0.000 1.125 467 F CA -0.640 57.389 58.000 0.050 0.000 0.989 467 F CB 1.528 40.563 39.000 0.058 0.000 1.165 467 F HN 0.561 nan 8.300 nan 0.000 0.442 468 E N 2.230 122.525 120.200 0.159 0.000 2.268 468 E HA 0.093 4.473 4.350 0.049 0.000 0.195 468 E C 1.596 178.268 176.600 0.119 0.000 0.995 468 E CA 0.579 57.045 56.400 0.109 0.000 0.836 468 E CB 0.017 29.754 29.700 0.062 0.000 0.763 468 E HN 0.942 nan 8.360 nan 0.000 0.491 469 G N 1.785 110.679 108.800 0.157 0.000 2.575 469 G HA2 -0.427 3.563 3.960 0.049 0.000 0.267 469 G HA3 -0.427 3.563 3.960 0.049 0.000 0.267 469 G C 0.189 175.134 174.900 0.074 0.000 1.264 469 G CA 0.042 45.213 45.100 0.118 0.000 0.935 469 G HN 0.320 nan 8.290 nan 0.000 0.568 470 N N -1.187 117.548 118.700 0.059 0.000 2.741 470 N HA -0.177 4.592 4.740 0.049 0.000 0.250 470 N C 0.188 175.713 175.510 0.025 0.000 1.115 470 N CA 1.865 54.950 53.050 0.058 0.000 0.724 470 N CB -0.656 37.875 38.487 0.073 0.000 1.090 470 N HN 0.856 nan 8.380 nan 0.000 0.558 471 R N 0.648 121.146 120.500 -0.004 0.000 2.229 471 R HA 0.418 4.787 4.340 0.049 0.000 0.332 471 R C -2.218 174.038 176.300 -0.073 0.000 0.989 471 R CA -1.447 54.618 56.100 -0.059 0.000 0.842 471 R CB 1.298 31.552 30.300 -0.077 0.000 1.119 471 R HN 0.144 nan 8.270 nan 0.000 0.456 472 P HA 0.150 nan 4.420 nan 0.000 0.284 472 P C -0.852 176.418 177.300 -0.050 0.000 1.253 472 P CA -0.384 62.693 63.100 -0.039 0.000 0.800 472 P CB 1.767 33.452 31.700 -0.025 0.000 0.961 473 T N -0.735 113.832 114.554 0.022 0.000 2.896 473 T HA 0.495 4.875 4.350 0.049 0.000 0.297 473 T C -0.531 174.258 174.700 0.149 0.000 1.108 473 T CA -0.952 61.179 62.100 0.053 0.000 1.004 473 T CB 1.008 69.822 68.868 -0.091 0.000 1.159 473 T HN 0.285 nan 8.240 nan 0.000 0.499 474 N N 0.090 118.921 118.700 0.218 0.000 2.405 474 N HA 0.612 5.381 4.740 0.049 0.000 0.299 474 N C -1.056 174.603 175.510 0.249 0.000 1.075 474 N CA -0.817 52.394 53.050 0.269 0.000 0.884 474 N CB 1.654 40.337 38.487 0.328 0.000 1.194 474 N HN 0.528 nan 8.380 nan 0.000 0.491 475 S N 1.555 117.399 115.700 0.241 0.000 2.498 475 S HA 0.489 4.989 4.470 0.049 0.000 0.317 475 S C -0.573 174.263 174.600 0.394 0.000 1.090 475 S CA -0.535 57.840 58.200 0.292 0.000 1.089 475 S CB 0.395 63.697 63.200 0.170 0.000 0.997 475 S HN 0.350 nan 8.310 nan 0.000 0.470 476 I N 3.704 124.562 120.570 0.480 0.000 2.382 476 I HA 0.442 4.641 4.170 0.049 0.000 0.285 476 I C -0.918 175.439 176.117 0.401 0.000 1.007 476 I CA -0.673 60.889 61.300 0.436 0.000 1.142 476 I CB 1.482 39.750 38.000 0.448 0.000 1.289 476 I HN 0.239 nan 8.210 nan 0.000 0.453 477 V N 6.949 127.029 119.914 0.276 0.000 2.604 477 V HA 0.589 4.739 4.120 0.049 0.000 0.305 477 V C -0.568 175.574 176.094 0.081 0.000 1.043 477 V CA -0.707 61.562 62.300 -0.051 0.000 0.888 477 V CB 1.641 33.433 31.823 -0.052 0.000 0.995 477 V HN 0.548 nan 8.190 nan 0.000 0.429 478 F N -0.156 119.819 119.950 0.042 0.000 2.599 478 F HA 0.612 5.169 4.527 0.050 0.000 0.311 478 F C 1.162 176.992 175.800 0.050 0.000 1.076 478 F CA -0.857 57.178 58.000 0.059 0.000 0.937 478 F CB 1.141 40.176 39.000 0.059 0.000 1.282 478 F HN 0.294 nan 8.300 nan 0.000 0.460 479 T N -0.602 114.088 114.554 0.227 0.000 2.665 479 T HA -0.147 4.233 4.350 0.049 0.000 0.268 479 T C 0.274 175.046 174.700 0.119 0.000 1.035 479 T CA 1.839 64.017 62.100 0.130 0.000 1.151 479 T CB -0.200 68.752 68.868 0.140 0.000 0.862 479 T HN 0.604 nan 8.240 nan 0.000 0.438 480 K N -0.390 120.146 120.400 0.226 0.000 2.578 480 K HA 0.367 4.716 4.320 0.049 0.000 0.269 480 K C -2.083 174.715 176.600 0.331 0.000 0.941 480 K CA -0.752 55.661 56.287 0.210 0.000 0.847 480 K CB 1.374 33.953 32.500 0.131 0.000 1.397 480 K HN -0.074 nan 8.250 nan 0.000 0.422 481 L N 4.047 125.462 121.223 0.321 0.000 2.384 481 L HA 0.216 4.585 4.340 0.049 0.000 0.258 481 L C -0.222 176.744 176.870 0.160 0.000 1.266 481 L CA 0.344 55.343 54.840 0.265 0.000 1.162 481 L CB -0.279 41.965 42.059 0.308 0.000 1.375 481 L HN 0.667 nan 8.230 nan 0.000 0.420 482 T N 0.531 115.140 114.554 0.092 0.000 2.881 482 T HA 0.434 4.813 4.350 0.049 0.000 0.278 482 T C -1.692 172.899 174.700 -0.181 0.000 0.982 482 T CA -1.718 60.343 62.100 -0.064 0.000 0.989 482 T CB 0.962 69.825 68.868 -0.008 0.000 1.058 482 T HN 0.173 nan 8.240 nan 0.000 0.529 483 P HA -0.076 nan 4.420 nan 0.000 0.216 483 P C 1.224 178.478 177.300 -0.077 0.000 1.153 483 P CA 0.899 63.845 63.100 -0.257 0.000 0.858 483 P CB -0.136 31.378 31.700 -0.311 0.000 0.789 484 F N -0.058 119.796 119.950 -0.160 0.000 2.075 484 F HA -0.194 4.364 4.527 0.051 0.000 0.297 484 F C 2.014 177.770 175.800 -0.074 0.000 1.113 484 F CA 1.457 59.396 58.000 -0.102 0.000 1.218 484 F CB -0.505 38.418 39.000 -0.129 0.000 0.984 484 F HN -0.247 nan 8.300 nan 0.000 0.472 485 I N 0.116 120.785 120.570 0.164 0.000 2.286 485 I HA -0.237 3.962 4.170 0.049 0.000 0.248 485 I C 2.420 178.457 176.117 -0.133 0.000 1.115 485 I CA 1.062 62.373 61.300 0.018 0.000 1.392 485 I CB -1.380 36.653 38.000 0.054 0.000 1.065 485 I HN 0.293 nan 8.210 nan 0.000 0.418 486 L N 1.604 122.763 121.223 -0.107 0.000 2.012 486 L HA -0.103 4.266 4.340 0.049 0.000 0.210 486 L C 2.438 179.314 176.870 0.009 0.000 1.073 486 L CA 2.293 57.084 54.840 -0.081 0.000 0.748 486 L CB -1.252 40.769 42.059 -0.064 0.000 0.891 486 L HN 0.207 nan 8.230 nan 0.000 0.431 487 G N -1.150 107.647 108.800 -0.005 0.000 2.440 487 G HA2 -0.285 3.705 3.960 0.049 0.000 0.218 487 G HA3 -0.285 3.705 3.960 0.049 0.000 0.218 487 G C 1.599 176.550 174.900 0.086 0.000 1.154 487 G CA 0.909 46.092 45.100 0.140 0.000 0.767 487 G HN 0.661 nan 8.290 nan 0.000 0.552 488 A N 0.481 123.242 122.820 -0.098 0.000 1.902 488 A HA 0.116 4.466 4.320 0.049 0.000 0.217 488 A C 2.452 180.073 177.584 0.063 0.000 1.181 488 A CA 1.277 53.284 52.037 -0.049 0.000 0.623 488 A CB -0.378 18.535 19.000 -0.146 0.000 0.818 488 A HN 0.359 nan 8.150 nan 0.000 0.443 489 L N -0.649 120.605 121.223 0.052 0.000 2.046 489 L HA -0.172 4.197 4.340 0.049 0.000 0.208 489 L C 2.481 179.602 176.870 0.419 0.000 1.077 489 L CA 1.280 56.217 54.840 0.163 0.000 0.747 489 L CB -0.546 41.536 42.059 0.037 0.000 0.896 489 L HN 0.369 nan 8.230 nan 0.000 0.432 490 I N -0.037 120.811 120.570 0.463 0.000 2.179 490 I HA -0.273 3.926 4.170 0.049 0.000 0.242 490 I C 2.807 179.256 176.117 0.554 0.000 1.088 490 I CA 1.229 62.915 61.300 0.643 0.000 1.357 490 I CB -0.506 37.800 38.000 0.510 0.000 1.051 490 I HN 0.185 nan 8.210 nan 0.000 0.409 491 A N 0.422 123.442 122.820 0.333 0.000 1.933 491 A HA -0.254 4.095 4.320 0.049 0.000 0.218 491 A C 2.408 179.983 177.584 -0.016 0.000 1.175 491 A CA 1.745 53.814 52.037 0.053 0.000 0.628 491 A CB -0.661 18.290 19.000 -0.081 0.000 0.814 491 A HN 0.468 nan 8.150 nan 0.000 0.444 492 M N -1.801 117.853 119.600 0.091 0.000 2.080 492 M HA -0.210 4.299 4.480 0.049 0.000 0.260 492 M C 1.966 178.209 176.300 -0.094 0.000 1.068 492 M CA 1.976 57.277 55.300 0.003 0.000 1.109 492 M CB -0.268 32.305 32.600 -0.045 0.000 1.342 492 M HN 0.515 nan 8.290 nan 0.000 0.405 493 Y N 0.488 120.776 120.300 -0.019 0.000 2.314 493 Y HA -0.154 4.426 4.550 0.049 0.000 0.293 493 Y C 2.263 178.148 175.900 -0.025 0.000 1.129 493 Y CA 1.548 59.535 58.100 -0.188 0.000 1.201 493 Y CB -0.224 37.758 38.460 -0.797 0.000 0.999 493 Y HN 0.346 nan 8.280 nan 0.000 0.541 494 E N -0.621 119.751 120.200 0.286 0.000 2.070 494 E HA -0.254 4.126 4.350 0.049 0.000 0.197 494 E C 1.824 178.532 176.600 0.180 0.000 1.004 494 E CA 1.557 58.145 56.400 0.314 0.000 0.805 494 E CB -0.204 29.633 29.700 0.228 0.000 0.744 494 E HN 0.586 nan 8.360 nan 0.000 0.451 495 H N 0.399 119.497 119.070 0.047 0.000 2.428 495 H HA -0.022 4.563 4.556 0.049 0.000 0.296 495 H C 2.010 177.235 175.328 -0.172 0.000 1.062 495 H CA 0.974 56.862 56.048 -0.266 0.000 1.350 495 H CB -0.141 29.037 29.762 -0.974 0.000 1.403 495 H HN 0.110 nan 8.280 nan 0.000 0.533 496 K N 1.137 121.525 120.400 -0.020 0.000 2.020 496 K HA -0.144 4.205 4.320 0.049 0.000 0.212 496 K C 2.145 178.773 176.600 0.046 0.000 1.050 496 K CA 1.493 57.766 56.287 -0.023 0.000 0.929 496 K CB -0.222 32.233 32.500 -0.075 0.000 0.714 496 K HN 0.137 nan 8.250 nan 0.000 0.443 497 I N 0.602 121.247 120.570 0.125 0.000 2.208 497 I HA -0.286 3.913 4.170 0.049 0.000 0.245 497 I C 2.340 178.557 176.117 0.166 0.000 1.097 497 I CA 1.313 62.705 61.300 0.154 0.000 1.363 497 I CB -0.349 37.790 38.000 0.232 0.000 1.051 497 I HN 0.204 nan 8.210 nan 0.000 0.413 498 F N 1.239 121.280 119.950 0.151 0.000 2.069 498 F HA -0.243 4.312 4.527 0.046 0.000 0.298 498 F C 2.384 178.271 175.800 0.144 0.000 1.113 498 F CA 1.841 59.975 58.000 0.223 0.000 1.214 498 F CB -0.520 38.725 39.000 0.408 0.000 0.978 498 F HN -0.222 nan 8.300 nan 0.000 0.474 499 V N 0.670 120.661 119.914 0.128 0.000 2.287 499 V HA -0.354 3.796 4.120 0.049 0.000 0.248 499 V C 2.366 178.313 176.094 -0.246 0.000 1.053 499 V CA 2.381 64.665 62.300 -0.026 0.000 1.027 499 V CB -0.932 30.950 31.823 0.098 0.000 0.646 499 V HN 0.442 nan 8.190 nan 0.000 0.447 500 Q N -0.044 119.578 119.800 -0.296 0.000 2.084 500 Q HA -0.152 4.217 4.340 0.049 0.000 0.202 500 Q C 2.422 178.048 176.000 -0.625 0.000 0.978 500 Q CA 1.717 57.121 55.803 -0.666 0.000 0.844 500 Q CB -0.610 27.690 28.738 -0.730 0.000 0.898 500 Q HN 0.727 nan 8.270 nan 0.000 0.426 501 G N 1.310 109.969 108.800 -0.235 0.000 2.440 501 G HA2 -0.236 3.754 3.960 0.049 0.000 0.218 501 G HA3 -0.236 3.754 3.960 0.049 0.000 0.218 501 G C 1.383 176.233 174.900 -0.083 0.000 1.154 501 G CA 0.643 45.728 45.100 -0.025 0.000 0.767 501 G HN 0.164 nan 8.290 nan 0.000 0.552 502 I N 0.991 121.399 120.570 -0.270 0.000 2.226 502 I HA -0.116 4.083 4.170 0.049 0.000 0.245 502 I C 2.886 178.919 176.117 -0.140 0.000 1.100 502 I CA 1.078 62.249 61.300 -0.216 0.000 1.374 502 I CB -1.000 36.794 38.000 -0.344 0.000 1.057 502 I HN 0.255 nan 8.210 nan 0.000 0.413 503 M N -1.352 118.106 119.600 -0.238 0.000 2.229 503 M HA -0.204 4.306 4.480 0.049 0.000 0.264 503 M C 1.856 178.063 176.300 -0.154 0.000 1.063 503 M CA 1.504 56.657 55.300 -0.246 0.000 1.114 503 M CB -0.377 32.003 32.600 -0.367 0.000 1.387 503 M HN 0.265 nan 8.290 nan 0.000 0.420 504 W N 0.321 121.592 121.300 -0.047 0.000 3.047 504 W HA 0.026 4.714 4.660 0.047 0.000 0.250 504 W C 0.445 177.004 176.519 0.067 0.000 1.314 504 W CA 0.372 57.730 57.345 0.021 0.000 1.540 504 W CB -0.901 28.630 29.460 0.119 0.000 1.127 504 W HN 0.370 nan 8.180 nan 0.000 0.679 505 D N 0.127 120.646 120.400 0.198 0.000 2.945 505 D HA -0.207 4.463 4.640 0.049 0.000 0.225 505 D C 0.035 176.466 176.300 0.217 0.000 1.158 505 D CA 0.956 55.049 54.000 0.156 0.000 0.805 505 D CB -1.358 39.510 40.800 0.114 0.000 1.098 505 D HN 0.283 nan 8.370 nan 0.000 0.426 506 I N -4.156 116.567 120.570 0.254 0.000 3.076 506 I HA 0.533 4.733 4.170 0.049 0.000 0.313 506 I C 0.440 176.704 176.117 0.245 0.000 1.053 506 I CA -1.075 60.379 61.300 0.256 0.000 1.048 506 I CB 1.263 39.393 38.000 0.216 0.000 1.264 506 I HN -0.160 nan 8.210 nan 0.000 0.498 507 N N 1.723 120.518 118.700 0.159 0.000 2.469 507 N HA 0.223 4.993 4.740 0.049 0.000 0.239 507 N C 0.145 175.609 175.510 -0.078 0.000 1.053 507 N CA -0.049 52.982 53.050 -0.032 0.000 0.937 507 N CB 0.935 39.227 38.487 -0.325 0.000 1.163 507 N HN 0.645 nan 8.380 nan 0.000 0.509 508 S N 2.466 118.019 115.700 -0.245 0.000 2.555 508 S HA 0.055 4.554 4.470 0.049 0.000 0.230 508 S C 0.599 174.795 174.600 -0.673 0.000 0.978 508 S CA 0.517 58.385 58.200 -0.553 0.000 0.934 508 S CB -0.201 62.463 63.200 -0.893 0.000 0.766 508 S HN 0.613 nan 8.310 nan 0.000 0.533 509 F N 0.924 120.934 119.950 0.099 0.000 2.706 509 F HA 0.259 4.812 4.527 0.043 0.000 0.313 509 F C 0.645 176.447 175.800 0.002 0.000 1.096 509 F CA -0.852 57.212 58.000 0.106 0.000 1.219 509 F CB 0.345 39.408 39.000 0.105 0.000 1.051 509 F HN 0.093 nan 8.300 nan 0.000 0.568 510 D N -0.168 120.233 120.400 0.002 0.000 2.569 510 D HA 0.325 4.994 4.640 0.049 0.000 0.266 510 D C -0.148 176.012 176.300 -0.233 0.000 1.164 510 D CA -0.578 53.295 54.000 -0.211 0.000 1.071 510 D CB 0.601 41.198 40.800 -0.339 0.000 1.183 510 D HN 0.036 nan 8.370 nan 0.000 0.613 511 Q N -0.666 118.872 119.800 -0.437 0.000 3.693 511 Q HA 0.108 4.478 4.340 0.049 0.000 0.226 511 Q C -0.847 175.027 176.000 -0.210 0.000 0.757 511 Q CA -0.537 55.128 55.803 -0.229 0.000 0.891 511 Q CB -1.325 27.330 28.738 -0.138 0.000 1.561 511 Q HN 0.765 nan 8.270 nan 0.000 0.390 512 W N 0.844 122.173 121.300 0.048 0.000 2.525 512 W HA 0.124 4.795 4.660 0.018 0.000 0.259 512 W C 1.908 178.456 176.519 0.047 0.000 1.253 512 W CA 0.884 58.258 57.345 0.049 0.000 1.262 512 W CB 0.262 29.756 29.460 0.055 0.000 1.122 512 W HN 0.609 nan 8.180 nan 0.000 0.607 513 G N 0.393 109.322 108.800 0.215 0.000 2.679 513 G HA2 -0.116 3.874 3.960 0.049 0.000 0.212 513 G HA3 -0.116 3.874 3.960 0.049 0.000 0.212 513 G C 1.286 176.237 174.900 0.085 0.000 1.137 513 G CA 1.054 46.240 45.100 0.142 0.000 0.787 513 G HN 0.292 nan 8.290 nan 0.000 0.534 514 V N -2.593 117.364 119.914 0.071 0.000 3.608 514 V HA 0.253 4.402 4.120 0.049 0.000 0.269 514 V C 1.860 177.991 176.094 0.061 0.000 1.245 514 V CA 1.343 63.668 62.300 0.042 0.000 1.138 514 V CB 0.322 32.150 31.823 0.009 0.000 0.841 514 V HN 0.374 nan 8.190 nan 0.000 0.451 515 E N 0.432 120.696 120.200 0.106 0.000 2.047 515 E HA -0.197 4.182 4.350 0.049 0.000 0.191 515 E C 2.052 178.701 176.600 0.081 0.000 0.987 515 E CA 1.532 57.999 56.400 0.112 0.000 0.799 515 E CB -0.082 29.727 29.700 0.180 0.000 0.752 515 E HN 0.569 nan 8.360 nan 0.000 0.449 516 L N 0.681 121.950 121.223 0.076 0.000 2.042 516 L HA -0.065 4.304 4.340 0.049 0.000 0.210 516 L C 2.222 179.117 176.870 0.042 0.000 1.076 516 L CA 2.448 57.322 54.840 0.056 0.000 0.749 516 L CB -0.979 41.110 42.059 0.049 0.000 0.893 516 L HN 0.202 nan 8.230 nan 0.000 0.432 517 G N -0.870 107.950 108.800 0.033 0.000 2.442 517 G HA2 -0.276 3.713 3.960 0.049 0.000 0.219 517 G HA3 -0.276 3.713 3.960 0.049 0.000 0.219 517 G C 1.680 176.594 174.900 0.023 0.000 1.141 517 G CA 0.926 46.039 45.100 0.021 0.000 0.763 517 G HN 0.443 nan 8.290 nan 0.000 0.554 518 K N 0.003 120.420 120.400 0.028 0.000 2.057 518 K HA -0.067 4.282 4.320 0.049 0.000 0.206 518 K C 2.745 179.364 176.600 0.032 0.000 1.050 518 K CA 1.274 57.577 56.287 0.027 0.000 0.935 518 K CB -0.165 32.353 32.500 0.030 0.000 0.715 518 K HN 0.366 nan 8.250 nan 0.000 0.439 519 Q N 0.631 120.454 119.800 0.040 0.000 2.050 519 Q HA -0.088 4.282 4.340 0.049 0.000 0.202 519 Q C 2.156 178.182 176.000 0.044 0.000 0.980 519 Q CA 1.165 56.993 55.803 0.042 0.000 0.840 519 Q CB -0.076 28.690 28.738 0.045 0.000 0.898 519 Q HN 0.291 nan 8.270 nan 0.000 0.424 520 L N 0.024 121.274 121.223 0.044 0.000 2.201 520 L HA -0.098 4.271 4.340 0.049 0.000 0.212 520 L C 2.405 179.303 176.870 0.047 0.000 1.105 520 L CA 0.628 55.501 54.840 0.056 0.000 0.775 520 L CB -0.524 41.566 42.059 0.051 0.000 0.913 520 L HN 0.216 nan 8.230 nan 0.000 0.440 521 A N 0.390 123.228 122.820 0.029 0.000 1.930 521 A HA -0.182 4.167 4.320 0.049 0.000 0.217 521 A C 2.292 179.892 177.584 0.027 0.000 1.175 521 A CA 1.331 53.379 52.037 0.019 0.000 0.627 521 A CB -0.240 18.767 19.000 0.011 0.000 0.815 521 A HN 0.272 nan 8.150 nan 0.000 0.443 522 K N -0.026 120.392 120.400 0.031 0.000 2.209 522 K HA -0.106 4.243 4.320 0.049 0.000 0.204 522 K C 1.898 178.522 176.600 0.040 0.000 1.048 522 K CA 1.463 57.769 56.287 0.031 0.000 0.940 522 K CB -0.082 32.436 32.500 0.030 0.000 0.729 522 K HN 0.442 nan 8.250 nan 0.000 0.451 523 K N 0.360 120.793 120.400 0.055 0.000 2.116 523 K HA 0.002 4.351 4.320 0.049 0.000 0.203 523 K C 1.957 178.615 176.600 0.097 0.000 1.052 523 K CA 0.907 57.239 56.287 0.075 0.000 0.952 523 K CB 0.068 32.627 32.500 0.098 0.000 0.729 523 K HN 0.099 nan 8.250 nan 0.000 0.446 524 I N 1.222 121.842 120.570 0.084 0.000 2.500 524 I HA -0.175 4.024 4.170 0.049 0.000 0.252 524 I C 2.035 178.176 176.117 0.040 0.000 1.142 524 I CA 0.887 62.224 61.300 0.061 0.000 1.451 524 I CB -0.118 37.873 38.000 -0.014 0.000 1.093 524 I HN 0.181 nan 8.210 nan 0.000 0.430 525 E N 1.106 121.325 120.200 0.032 0.000 2.048 525 E HA -0.245 4.134 4.350 0.049 0.000 0.202 525 E C -0.574 176.041 176.600 0.026 0.000 1.021 525 E CA 1.815 58.229 56.400 0.023 0.000 0.825 525 E CB -1.076 28.637 29.700 0.021 0.000 0.756 525 E HN 0.424 nan 8.360 nan 0.000 0.454 526 P HA -0.125 nan 4.420 nan 0.000 0.221 526 P C 0.458 177.777 177.300 0.032 0.000 1.150 526 P CA 1.210 64.327 63.100 0.028 0.000 0.800 526 P CB 0.012 31.729 31.700 0.028 0.000 0.787 527 E N -0.447 119.780 120.200 0.046 0.000 2.274 527 E HA -0.041 4.338 4.350 0.049 0.000 0.194 527 E C 1.822 178.444 176.600 0.037 0.000 0.996 527 E CA 0.506 56.938 56.400 0.053 0.000 0.840 527 E CB -0.503 29.255 29.700 0.096 0.000 0.772 527 E HN 0.287 nan 8.360 nan 0.000 0.491 528 L N 1.128 122.367 121.223 0.027 0.000 2.291 528 L HA -0.053 4.317 4.340 0.049 0.000 0.214 528 L C 0.732 177.611 176.870 0.014 0.000 1.120 528 L CA 0.540 55.391 54.840 0.017 0.000 0.799 528 L CB -0.185 41.881 42.059 0.012 0.000 0.925 528 L HN 0.036 nan 8.230 nan 0.000 0.446 529 E N 0.350 120.559 120.200 0.015 0.000 2.360 529 E HA 0.375 4.755 4.350 0.049 0.000 0.269 529 E C 0.546 177.153 176.600 0.010 0.000 1.022 529 E CA 0.388 56.795 56.400 0.011 0.000 0.887 529 E CB 0.601 30.308 29.700 0.012 0.000 0.990 529 E HN 0.229 nan 8.360 nan 0.000 0.426 530 G N 1.696 110.500 108.800 0.006 0.000 2.756 530 G HA2 -0.248 3.742 3.960 0.049 0.000 0.678 530 G HA3 -0.248 3.742 3.960 0.049 0.000 0.678 530 G C 0.368 175.270 174.900 0.004 0.000 1.349 530 G CA -0.181 44.922 45.100 0.005 0.000 0.847 530 G HN 0.657 nan 8.290 nan 0.000 0.548 531 S N -1.466 114.235 115.700 0.002 0.000 2.539 531 S HA 0.501 5.000 4.470 0.049 0.000 0.221 531 S C 1.231 175.833 174.600 0.004 0.000 0.987 531 S CA 1.014 59.214 58.200 0.000 0.000 0.929 531 S CB 0.083 63.280 63.200 -0.004 0.000 0.832 531 S HN 2.282 nan 8.310 nan 0.000 0.492 532 S N 1.798 117.504 115.700 0.009 0.000 2.572 532 S HA 0.651 5.150 4.470 0.049 0.000 0.279 532 S C 0.420 175.031 174.600 0.018 0.000 1.341 532 S CA -0.331 57.876 58.200 0.012 0.000 1.043 532 S CB 0.641 63.849 63.200 0.013 0.000 0.887 532 S HN 0.716 nan 8.310 nan 0.000 0.516 533 A N 2.934 125.766 122.820 0.020 0.000 2.462 533 A HA 0.508 4.857 4.320 0.049 0.000 0.243 533 A C 0.046 177.652 177.584 0.037 0.000 1.076 533 A CA -0.600 51.454 52.037 0.028 0.000 0.773 533 A CB -0.066 18.950 19.000 0.026 0.000 1.010 533 A HN 0.965 nan 8.150 nan 0.000 0.493 534 V N 2.222 122.168 119.914 0.052 0.000 2.427 534 V HA 0.473 4.623 4.120 0.049 0.000 0.286 534 V C 1.132 177.276 176.094 0.082 0.000 1.034 534 V CA 0.528 62.874 62.300 0.077 0.000 0.893 534 V CB 1.386 33.278 31.823 0.114 0.000 0.982 534 V HN 1.152 nan 8.190 nan 0.000 0.452 535 T N -1.903 112.691 114.554 0.066 0.000 3.058 535 T HA 0.006 4.385 4.350 0.049 0.000 0.278 535 T C 1.349 176.064 174.700 0.024 0.000 0.974 535 T CA 0.460 62.588 62.100 0.047 0.000 0.893 535 T CB 0.185 69.067 68.868 0.024 0.000 1.138 535 T HN 0.635 nan 8.240 nan 0.000 0.529 536 S N 0.572 116.268 115.700 -0.006 0.000 2.561 536 S HA 0.112 4.612 4.470 0.049 0.000 0.225 536 S C 0.682 175.111 174.600 -0.286 0.000 0.977 536 S CA -0.285 57.816 58.200 -0.164 0.000 0.926 536 S CB -0.558 62.487 63.200 -0.258 0.000 0.769 536 S HN 0.687 nan 8.310 nan 0.000 0.533 537 H N 1.683 120.756 119.070 0.006 0.000 2.915 537 H HA 0.325 4.908 4.556 0.046 0.000 0.298 537 H C -0.279 175.051 175.328 0.003 0.000 1.516 537 H CA -0.550 55.501 56.048 0.005 0.000 1.480 537 H CB 0.254 30.019 29.762 0.006 0.000 1.847 537 H HN 0.388 nan 8.280 nan 0.000 0.806 538 D N -0.261 120.229 120.400 0.150 0.000 2.364 538 D HA -0.096 4.573 4.640 0.049 0.000 0.236 538 D C 1.074 177.416 176.300 0.069 0.000 1.221 538 D CA 0.324 54.370 54.000 0.077 0.000 0.891 538 D CB 0.852 41.684 40.800 0.053 0.000 1.190 538 D HN 0.552 nan 8.370 nan 0.000 0.449 539 S N 0.083 115.806 115.700 0.039 0.000 2.423 539 S HA -0.204 4.295 4.470 0.049 0.000 0.231 539 S C 1.982 176.593 174.600 0.019 0.000 1.014 539 S CA 1.214 59.432 58.200 0.030 0.000 0.965 539 S CB -0.249 62.962 63.200 0.019 0.000 0.785 539 S HN 0.551 nan 8.310 nan 0.000 0.495 540 S N 1.462 117.167 115.700 0.008 0.000 2.338 540 S HA -0.111 4.388 4.470 0.049 0.000 0.218 540 S C 1.999 176.589 174.600 -0.017 0.000 1.032 540 S CA 1.922 60.116 58.200 -0.010 0.000 0.999 540 S CB -1.328 61.860 63.200 -0.020 0.000 0.905 540 S HN 0.703 nan 8.310 nan 0.000 0.439 541 T N 2.537 117.077 114.554 -0.023 0.000 2.665 541 T HA -0.128 4.252 4.350 0.049 0.000 0.268 541 T C 1.616 176.283 174.700 -0.054 0.000 1.035 541 T CA 1.925 63.978 62.100 -0.079 0.000 1.151 541 T CB -0.839 67.937 68.868 -0.154 0.000 0.862 541 T HN 0.593 nan 8.240 nan 0.000 0.438 542 N N 0.478 119.189 118.700 0.019 0.000 2.104 542 N HA -0.073 4.696 4.740 0.049 0.000 0.190 542 N C 2.225 177.758 175.510 0.038 0.000 1.024 542 N CA 0.898 53.979 53.050 0.051 0.000 0.853 542 N CB -0.275 38.257 38.487 0.074 0.000 1.008 542 N HN 0.430 nan 8.380 nan 0.000 0.424 543 G N 1.050 109.867 108.800 0.029 0.000 2.403 543 G HA2 -0.127 3.863 3.960 0.049 0.000 0.216 543 G HA3 -0.127 3.863 3.960 0.049 0.000 0.216 543 G C 1.500 176.433 174.900 0.055 0.000 1.154 543 G CA 0.277 45.400 45.100 0.037 0.000 0.784 543 G HN 0.115 nan 8.290 nan 0.000 0.538 544 L N 0.114 121.351 121.223 0.023 0.000 2.056 544 L HA 0.040 4.409 4.340 0.049 0.000 0.207 544 L C 2.785 179.708 176.870 0.089 0.000 1.078 544 L CA 0.602 55.465 54.840 0.038 0.000 0.749 544 L CB -0.317 41.733 42.059 -0.016 0.000 0.901 544 L HN 0.167 nan 8.230 nan 0.000 0.433 545 I N -0.811 119.784 120.570 0.042 0.000 2.226 545 I HA -0.278 3.922 4.170 0.049 0.000 0.245 545 I C 2.603 178.759 176.117 0.065 0.000 1.100 545 I CA 1.100 62.424 61.300 0.040 0.000 1.374 545 I CB -0.276 37.730 38.000 0.010 0.000 1.057 545 I HN 0.176 nan 8.210 nan 0.000 0.413 546 S N 0.727 116.474 115.700 0.077 0.000 2.359 546 S HA -0.218 4.282 4.470 0.049 0.000 0.224 546 S C 1.895 176.554 174.600 0.098 0.000 1.035 546 S CA 1.500 59.746 58.200 0.076 0.000 1.018 546 S CB -0.519 62.727 63.200 0.077 0.000 0.876 546 S HN 0.398 nan 8.310 nan 0.000 0.448 547 F N 2.002 121.949 119.950 -0.006 0.000 2.095 547 F HA -0.119 4.436 4.527 0.048 0.000 0.298 547 F C 1.897 177.693 175.800 -0.007 0.000 1.104 547 F CA 1.207 59.203 58.000 -0.007 0.000 1.232 547 F CB -0.381 38.614 39.000 -0.009 0.000 0.987 547 F HN 0.107 nan 8.300 nan 0.000 0.475 548 I N 0.334 120.977 120.570 0.122 0.000 2.163 548 I HA -0.350 3.850 4.170 0.049 0.000 0.243 548 I C 2.348 178.428 176.117 -0.062 0.000 1.085 548 I CA 1.652 62.964 61.300 0.020 0.000 1.347 548 I CB -0.488 37.550 38.000 0.064 0.000 1.044 548 I HN 0.081 nan 8.210 nan 0.000 0.408 549 K N -0.026 120.354 120.400 -0.034 0.000 2.097 549 K HA -0.212 4.138 4.320 0.049 0.000 0.205 549 K C 2.188 178.741 176.600 -0.079 0.000 1.050 549 K CA 1.019 57.282 56.287 -0.041 0.000 0.938 549 K CB -0.217 32.275 32.500 -0.013 0.000 0.718 549 K HN 0.345 nan 8.250 nan 0.000 0.442 550 Q N 0.638 120.368 119.800 -0.117 0.000 2.119 550 Q HA -0.142 4.228 4.340 0.049 0.000 0.201 550 Q C 1.756 177.627 176.000 -0.215 0.000 0.972 550 Q CA 1.346 57.060 55.803 -0.150 0.000 0.847 550 Q CB 0.318 28.963 28.738 -0.155 0.000 0.903 550 Q HN 0.296 nan 8.270 nan 0.000 0.433 551 Q N -0.309 119.291 119.800 -0.333 0.000 2.408 551 Q HA 0.016 4.386 4.340 0.049 0.000 0.205 551 Q C 1.749 177.640 176.000 -0.182 0.000 0.919 551 Q CA 0.119 55.718 55.803 -0.339 0.000 0.932 551 Q CB 0.070 28.437 28.738 -0.618 0.000 1.058 551 Q HN 0.238 nan 8.270 nan 0.000 0.517 552 R N 1.267 121.687 120.500 -0.134 0.000 2.140 552 R HA -0.163 4.207 4.340 0.049 0.000 0.250 552 R C 0.618 176.884 176.300 -0.058 0.000 1.150 552 R CA 1.816 57.871 56.100 -0.075 0.000 0.966 552 R CB 0.177 30.444 30.300 -0.056 0.000 0.869 552 R HN 0.157 nan 8.270 nan 0.000 0.445 553 D N -0.783 119.580 120.400 -0.061 0.000 2.513 553 D HA 0.027 4.696 4.640 0.049 0.000 0.222 553 D C -0.500 175.774 176.300 -0.044 0.000 1.210 553 D CA 0.232 54.206 54.000 -0.043 0.000 0.825 553 D CB 0.732 41.511 40.800 -0.035 0.000 1.037 553 D HN 0.287 nan 8.370 nan 0.000 0.506 554 T N -0.332 114.187 114.554 -0.058 0.000 2.784 554 T HA 0.164 4.543 4.350 0.049 0.000 0.291 554 T C 0.342 175.022 174.700 -0.033 0.000 0.942 554 T CA -0.347 61.723 62.100 -0.050 0.000 1.161 554 T CB 1.087 69.915 68.868 -0.067 0.000 0.885 554 T HN -0.251 nan 8.240 nan 0.000 0.534 555 K N 4.029 124.415 120.400 -0.024 0.000 2.220 555 K HA 0.346 4.695 4.320 0.049 0.000 0.283 555 K C 0.338 176.931 176.600 -0.012 0.000 1.098 555 K CA -0.289 55.989 56.287 -0.015 0.000 0.928 555 K CB -0.018 32.475 32.500 -0.012 0.000 1.214 555 K HN 0.617 nan 8.250 nan 0.000 0.442 556 L N 0.000 121.217 121.223 -0.010 0.000 2.949 556 L HA 0.000 4.369 4.340 0.049 0.000 0.249 556 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 556 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 556 L HN 0.000 nan 8.230 nan 0.000 0.502