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 3e53_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSLPAALRAC ARLQPHDPAF TFXDYEQDWD GVAITLTWSQ LYRRTLNVAQ DATA SEQUENCE ELSRCGSTGD RVVISAPQGL EYVVAFLGAL QAGRIAVPLS VPQXXXXXXR DATA SEQUENCE SDSVLSDSSP VAILTTSSAV DDVVQHVXXX XXXXPPSIIE VDLLDLDAPX DATA SEQUENCE XXXXXXXEYP STAYLQYTXX XXXXPAGVVX SHQNVRVNFE QLXSGYFADX DATA SEQUENCE XGIPPPNSAL VSWLPFYHDX GLVIGICAPI LGGYPAVLTS PVSFLQRPAR DATA SEQUENCE WXHLXASDFH AFSAAPNFAF ELAARRTTDD DXAGRDLGNI LTILSGSERV DATA SEQUENCE QAATIKRFAD RFARFNLQER VIRPSYGLAE ATVYVATSKP GQPPETVDFD DATA SEQUENCE TESLSAGHAK PCAXXGATSL ISYXLPRSPI VRIVDSDTCI ECPDGTVGEI DATA SEQUENCE WVHGDNVANG YWQKPDESER TFGGKIVTPS PGTPEGPWLR TGDSGFVTDG DATA SEQUENCE KXFIIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.274 176.300 -0.043 0.000 0.893 4 R CA 0.000 56.081 56.100 -0.033 0.000 0.921 4 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 5 S N 1.004 116.644 115.700 -0.100 0.000 2.617 5 S HA 0.359 4.827 4.470 -0.003 0.000 0.283 5 S C 0.849 175.420 174.600 -0.049 0.000 1.189 5 S CA -0.709 57.393 58.200 -0.164 0.000 1.036 5 S CB 1.029 64.059 63.200 -0.285 0.000 1.014 5 S HN 0.301 nan 8.310 nan 0.000 0.522 6 L N 4.389 125.648 121.223 0.060 0.000 2.027 6 L HA 0.118 4.456 4.340 -0.003 0.000 0.206 6 L C -0.779 176.104 176.870 0.022 0.000 1.074 6 L CA 1.882 56.762 54.840 0.067 0.000 0.745 6 L CB -2.057 40.097 42.059 0.158 0.000 0.898 6 L HN 0.592 nan 8.230 nan 0.000 0.433 7 P HA -0.086 nan 4.420 nan 0.000 0.223 7 P C 1.322 178.620 177.300 -0.005 0.000 1.151 7 P CA 1.449 64.576 63.100 0.045 0.000 0.787 7 P CB 0.068 31.815 31.700 0.079 0.000 0.788 8 A N 0.687 123.479 122.820 -0.048 0.000 1.930 8 A HA 0.099 4.417 4.320 -0.003 0.000 0.215 8 A C 2.474 179.978 177.584 -0.134 0.000 1.176 8 A CA 1.562 53.544 52.037 -0.091 0.000 0.632 8 A CB -1.382 17.564 19.000 -0.091 0.000 0.819 8 A HN 0.197 nan 8.150 nan 0.000 0.445 9 A N -0.366 122.382 122.820 -0.119 0.000 1.902 9 A HA -0.051 4.268 4.320 -0.003 0.000 0.217 9 A C 2.124 179.591 177.584 -0.194 0.000 1.181 9 A CA 1.773 53.714 52.037 -0.160 0.000 0.623 9 A CB -0.567 18.340 19.000 -0.155 0.000 0.818 9 A HN 0.628 nan 8.150 nan 0.000 0.443 10 L N -0.448 120.695 121.223 -0.132 0.000 2.027 10 L HA -0.054 4.285 4.340 -0.003 0.000 0.206 10 L C 2.417 179.078 176.870 -0.348 0.000 1.074 10 L CA 1.960 56.734 54.840 -0.110 0.000 0.745 10 L CB -0.616 41.477 42.059 0.055 0.000 0.898 10 L HN 0.366 nan 8.230 nan 0.000 0.433 11 R N -0.171 120.034 120.500 -0.492 0.000 2.117 11 R HA -0.181 4.158 4.340 -0.003 0.000 0.243 11 R C 1.968 177.965 176.300 -0.505 0.000 1.143 11 R CA 1.537 57.140 56.100 -0.829 0.000 0.968 11 R CB -0.439 29.589 30.300 -0.453 0.000 0.863 11 R HN 0.547 nan 8.270 nan 0.000 0.444 12 A N -0.134 122.484 122.820 -0.337 0.000 1.897 12 A HA -0.129 4.190 4.320 -0.003 0.000 0.215 12 A C 2.608 180.010 177.584 -0.304 0.000 1.181 12 A CA 1.288 53.163 52.037 -0.271 0.000 0.620 12 A CB -0.792 18.073 19.000 -0.224 0.000 0.821 12 A HN 0.515 nan 8.150 nan 0.000 0.443 13 C N -0.780 118.293 119.300 -0.378 0.000 2.425 13 C HA 0.024 4.483 4.460 -0.003 0.000 0.277 13 C C 3.211 178.014 174.990 -0.312 0.000 1.280 13 C CA 0.827 59.534 59.018 -0.519 0.000 1.744 13 C CB -1.307 25.916 27.740 -0.860 0.000 1.989 13 C HN 0.689 nan 8.230 nan 0.000 0.491 14 A N -0.348 122.354 122.820 -0.196 0.000 2.121 14 A HA -0.118 4.201 4.320 -0.003 0.000 0.218 14 A C 2.284 179.802 177.584 -0.110 0.000 1.154 14 A CA 1.228 53.224 52.037 -0.069 0.000 0.679 14 A CB -0.412 18.544 19.000 -0.073 0.000 0.795 14 A HN 0.503 nan 8.150 nan 0.000 0.458 15 R N -0.170 120.230 120.500 -0.166 0.000 2.075 15 R HA 0.156 4.495 4.340 -0.003 0.000 0.220 15 R C 1.849 178.077 176.300 -0.119 0.000 1.118 15 R CA 1.201 57.224 56.100 -0.127 0.000 0.986 15 R CB -0.590 29.628 30.300 -0.136 0.000 0.884 15 R HN 0.563 nan 8.270 nan 0.000 0.439 16 L N 0.800 121.931 121.223 -0.152 0.000 2.162 16 L HA 0.013 4.352 4.340 -0.003 0.000 0.205 16 L C 0.760 177.560 176.870 -0.116 0.000 1.086 16 L CA 0.825 55.585 54.840 -0.132 0.000 0.778 16 L CB -0.180 41.786 42.059 -0.155 0.000 0.928 16 L HN 0.182 nan 8.230 nan 0.000 0.446 17 Q N -1.430 118.285 119.800 -0.143 0.000 2.928 17 Q HA 0.271 4.609 4.340 -0.003 0.000 0.353 17 Q C -2.367 173.645 176.000 0.020 0.000 0.870 17 Q CA -1.588 54.181 55.803 -0.057 0.000 0.963 17 Q CB 0.890 29.597 28.738 -0.051 0.000 1.419 17 Q HN 0.013 nan 8.270 nan 0.000 0.396 18 P HA -0.204 nan 4.420 nan 0.000 0.216 18 P C 0.341 177.442 177.300 -0.331 0.000 1.154 18 P CA 1.399 64.323 63.100 -0.292 0.000 0.865 18 P CB 0.117 31.448 31.700 -0.616 0.000 0.789 19 H N -2.274 116.886 119.070 0.149 0.000 2.505 19 H HA 0.263 4.817 4.556 -0.003 0.000 0.286 19 H C -0.146 175.256 175.328 0.124 0.000 1.072 19 H CA -0.282 55.837 56.048 0.119 0.000 1.141 19 H CB -0.266 29.544 29.762 0.080 0.000 1.550 19 H HN 0.176 nan 8.280 nan 0.000 0.547 20 D N 2.907 123.454 120.400 0.245 0.000 2.225 20 D HA 0.155 4.793 4.640 -0.003 0.000 0.249 20 D C -2.095 174.268 176.300 0.106 0.000 1.052 20 D CA -1.825 52.308 54.000 0.222 0.000 0.909 20 D CB 1.508 42.489 40.800 0.302 0.000 1.186 20 D HN 0.094 nan 8.370 nan 0.000 0.431 21 P HA 0.060 nan 4.420 nan 0.000 0.268 21 P C -0.660 176.429 177.300 -0.352 0.000 1.204 21 P CA -0.062 62.968 63.100 -0.117 0.000 0.768 21 P CB 1.377 33.046 31.700 -0.052 0.000 0.842 22 A N 3.468 125.905 122.820 -0.639 0.000 2.080 22 A HA 0.379 4.698 4.320 -0.003 0.000 0.211 22 A C 0.085 177.300 177.584 -0.615 0.000 1.708 22 A CA 0.571 51.889 52.037 -1.198 0.000 0.825 22 A CB -0.098 17.743 19.000 -1.932 0.000 1.261 22 A HN 0.436 nan 8.150 nan 0.000 0.573 23 F N 0.536 120.209 119.950 -0.462 0.000 2.495 23 F HA 0.606 5.132 4.527 -0.002 0.000 0.327 23 F C -0.173 175.558 175.800 -0.115 0.000 1.103 23 F CA -0.396 57.467 58.000 -0.228 0.000 0.949 23 F CB 2.287 41.187 39.000 -0.167 0.000 1.142 23 F HN -0.105 nan 8.300 nan 0.000 0.457 24 T N 4.461 119.062 114.554 0.078 0.000 2.840 24 T HA 0.411 4.759 4.350 -0.003 0.000 0.287 24 T C -1.077 173.718 174.700 0.159 0.000 0.991 24 T CA -0.386 61.763 62.100 0.081 0.000 0.964 24 T CB 0.717 69.583 68.868 -0.003 0.000 0.954 24 T HN 0.369 nan 8.240 nan 0.000 0.438 28 Y N 1.479 121.750 120.300 -0.048 0.000 2.507 28 Y HA 0.191 4.740 4.550 -0.002 0.000 0.254 28 Y C 2.007 177.907 175.900 -0.001 0.000 1.171 28 Y CA -0.129 57.928 58.100 -0.071 0.000 1.238 28 Y CB 0.660 39.003 38.460 -0.195 0.000 1.148 28 Y HN 0.381 nan 8.280 nan 0.000 0.525 29 E N 0.868 121.166 120.200 0.163 0.000 2.058 29 E HA -0.268 4.080 4.350 -0.003 0.000 0.194 29 E C 1.504 178.186 176.600 0.136 0.000 0.997 29 E CA 2.334 58.819 56.400 0.143 0.000 0.801 29 E CB 0.319 30.097 29.700 0.130 0.000 0.746 29 E HN 0.551 nan 8.360 nan 0.000 0.450 30 Q N 0.015 119.886 119.800 0.119 0.000 2.252 30 Q HA 0.138 4.476 4.340 -0.003 0.000 0.195 30 Q C 0.288 176.374 176.000 0.143 0.000 0.974 30 Q CA 0.594 56.465 55.803 0.113 0.000 0.846 30 Q CB -0.266 28.521 28.738 0.082 0.000 0.943 30 Q HN 0.032 nan 8.270 nan 0.000 0.516 31 D N 0.223 120.697 120.400 0.124 0.000 2.308 31 D HA -0.051 4.588 4.640 -0.003 0.000 0.251 31 D C -0.263 176.185 176.300 0.246 0.000 1.127 31 D CA -0.320 53.772 54.000 0.154 0.000 0.876 31 D CB 0.530 41.380 40.800 0.084 0.000 1.176 31 D HN 0.376 nan 8.370 nan 0.000 0.446 32 W N 4.183 125.549 121.300 0.109 0.000 2.467 32 W HA -0.096 4.562 4.660 -0.003 0.000 0.275 32 W C 0.320 176.981 176.519 0.237 0.000 1.239 32 W CA 0.450 57.886 57.345 0.151 0.000 1.266 32 W CB 0.425 29.935 29.460 0.084 0.000 1.112 32 W HN 0.436 nan 8.180 nan 0.000 0.576 33 D N 0.024 120.602 120.400 0.298 0.000 2.347 33 D HA 0.158 4.796 4.640 -0.003 0.000 0.213 33 D C 1.097 177.479 176.300 0.138 0.000 0.985 33 D CA 1.422 55.552 54.000 0.217 0.000 0.879 33 D CB -0.055 40.847 40.800 0.169 0.000 0.919 33 D HN 0.122 nan 8.370 nan 0.000 0.526 34 G N 0.270 109.067 108.800 -0.006 0.000 3.019 34 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.686 34 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.686 34 G C -0.507 174.208 174.900 -0.309 0.000 1.056 34 G CA -0.653 44.141 45.100 -0.510 0.000 0.774 34 G HN 0.102 nan 8.290 nan 0.000 0.583 35 V N 2.364 122.115 119.914 -0.271 0.000 2.439 35 V HA 0.725 4.843 4.120 -0.003 0.000 0.282 35 V C 1.030 177.035 176.094 -0.147 0.000 1.039 35 V CA 0.060 62.279 62.300 -0.134 0.000 0.913 35 V CB 1.624 33.416 31.823 -0.051 0.000 0.983 35 V HN 1.951 nan 8.190 nan 0.000 0.460 36 A N 6.913 129.681 122.820 -0.086 0.000 2.279 36 A HA 0.698 5.016 4.320 -0.003 0.000 0.306 36 A C -0.328 177.259 177.584 0.005 0.000 1.300 36 A CA -0.307 51.698 52.037 -0.055 0.000 0.925 36 A CB -0.210 18.770 19.000 -0.033 0.000 1.152 36 A HN 0.776 nan 8.150 nan 0.000 0.544 37 I N 2.992 123.593 120.570 0.052 0.000 2.312 37 I HA 0.320 4.488 4.170 -0.003 0.000 0.290 37 I C -0.023 176.146 176.117 0.086 0.000 1.008 37 I CA 0.035 61.385 61.300 0.083 0.000 1.226 37 I CB 1.632 39.714 38.000 0.137 0.000 1.371 37 I HN 0.502 nan 8.210 nan 0.000 0.468 38 T N 7.108 121.692 114.554 0.051 0.000 2.887 38 T HA 0.691 5.040 4.350 -0.003 0.000 0.288 38 T C -0.412 174.299 174.700 0.018 0.000 1.021 38 T CA -0.603 61.518 62.100 0.035 0.000 1.000 38 T CB 1.932 70.808 68.868 0.014 0.000 1.034 38 T HN 0.286 nan 8.240 nan 0.000 0.467 39 L N 2.575 123.797 121.223 -0.001 0.000 2.410 39 L HA 0.532 4.870 4.340 -0.003 0.000 0.270 39 L C 0.904 177.722 176.870 -0.087 0.000 0.983 39 L CA -1.055 53.770 54.840 -0.025 0.000 0.822 39 L CB 2.330 44.368 42.059 -0.035 0.000 1.285 39 L HN 0.796 nan 8.230 nan 0.000 0.409 40 T N -2.837 111.690 114.554 -0.045 0.000 2.754 40 T HA 0.127 4.475 4.350 -0.003 0.000 0.286 40 T C 0.884 175.530 174.700 -0.090 0.000 0.997 40 T CA -0.155 61.906 62.100 -0.065 0.000 0.982 40 T CB 0.706 69.633 68.868 0.098 0.000 1.027 40 T HN 0.548 nan 8.240 nan 0.000 0.529 41 W N 0.338 121.682 121.300 0.074 0.000 2.358 41 W HA -0.074 4.584 4.660 -0.003 0.000 0.303 41 W C 3.185 179.746 176.519 0.070 0.000 1.208 41 W CA 1.311 58.694 57.345 0.062 0.000 1.274 41 W CB -0.532 28.931 29.460 0.006 0.000 1.138 41 W HN 0.878 nan 8.180 nan 0.000 0.515 42 S N -0.300 115.553 115.700 0.255 0.000 2.428 42 S HA -0.171 4.298 4.470 -0.003 0.000 0.230 42 S C 1.565 176.275 174.600 0.183 0.000 1.014 42 S CA 1.151 59.477 58.200 0.211 0.000 0.957 42 S CB -0.529 62.737 63.200 0.110 0.000 0.784 42 S HN 0.422 nan 8.310 nan 0.000 0.499 43 Q N 0.281 120.161 119.800 0.133 0.000 2.123 43 Q HA 0.110 4.449 4.340 -0.003 0.000 0.199 43 Q C 2.192 178.222 176.000 0.049 0.000 0.966 43 Q CA 1.128 56.978 55.803 0.078 0.000 0.845 43 Q CB -0.364 28.407 28.738 0.055 0.000 0.907 43 Q HN 0.508 nan 8.270 nan 0.000 0.439 44 L N -0.156 121.099 121.223 0.053 0.000 2.017 44 L HA -0.200 4.139 4.340 -0.003 0.000 0.208 44 L C 2.167 179.087 176.870 0.083 0.000 1.073 44 L CA 1.786 56.632 54.840 0.010 0.000 0.745 44 L CB -0.764 41.275 42.059 -0.032 0.000 0.894 44 L HN 0.187 nan 8.230 nan 0.000 0.432 45 Y N 0.558 120.881 120.300 0.037 0.000 2.224 45 Y HA -0.240 4.308 4.550 -0.003 0.000 0.289 45 Y C 2.875 178.781 175.900 0.009 0.000 1.146 45 Y CA 2.083 60.204 58.100 0.034 0.000 1.182 45 Y CB -0.361 38.135 38.460 0.060 0.000 0.983 45 Y HN 0.277 nan 8.280 nan 0.000 0.524 46 R N 0.054 120.496 120.500 -0.098 0.000 2.075 46 R HA -0.132 4.207 4.340 -0.003 0.000 0.232 46 R C 2.413 178.614 176.300 -0.164 0.000 1.126 46 R CA 1.505 57.495 56.100 -0.183 0.000 0.963 46 R CB -0.155 30.108 30.300 -0.062 0.000 0.858 46 R HN 0.285 nan 8.270 nan 0.000 0.435 47 R N -0.725 119.715 120.500 -0.100 0.000 2.081 47 R HA -0.117 4.222 4.340 -0.003 0.000 0.235 47 R C 2.393 178.627 176.300 -0.110 0.000 1.131 47 R CA 1.846 57.891 56.100 -0.092 0.000 0.960 47 R CB -0.580 29.677 30.300 -0.073 0.000 0.856 47 R HN 0.249 nan 8.270 nan 0.000 0.436 48 T N 0.888 115.372 114.554 -0.116 0.000 2.833 48 T HA -0.044 4.304 4.350 -0.003 0.000 0.269 48 T C 1.820 176.437 174.700 -0.139 0.000 1.054 48 T CA 0.916 62.954 62.100 -0.105 0.000 1.135 48 T CB -0.016 68.826 68.868 -0.043 0.000 0.869 48 T HN 0.117 nan 8.240 nan 0.000 0.466 49 L N 0.871 121.954 121.223 -0.233 0.000 2.109 49 L HA -0.027 4.311 4.340 -0.003 0.000 0.207 49 L C 2.701 179.486 176.870 -0.142 0.000 1.086 49 L CA 1.013 55.716 54.840 -0.229 0.000 0.760 49 L CB -0.517 41.322 42.059 -0.368 0.000 0.910 49 L HN 0.250 nan 8.230 nan 0.000 0.437 50 N N -0.252 118.370 118.700 -0.130 0.000 2.244 50 N HA -0.124 4.615 4.740 -0.003 0.000 0.183 50 N C 1.873 177.336 175.510 -0.078 0.000 1.016 50 N CA 1.065 54.061 53.050 -0.090 0.000 0.866 50 N CB -0.183 38.257 38.487 -0.079 0.000 0.980 50 N HN 0.128 nan 8.380 nan 0.000 0.430 51 V N 1.694 121.557 119.914 -0.084 0.000 2.358 51 V HA -0.154 3.965 4.120 -0.003 0.000 0.246 51 V C 2.465 178.514 176.094 -0.075 0.000 1.047 51 V CA 1.677 63.930 62.300 -0.078 0.000 1.035 51 V CB -0.873 30.899 31.823 -0.085 0.000 0.658 51 V HN 0.258 nan 8.190 nan 0.000 0.452 52 A N -0.972 121.802 122.820 -0.077 0.000 1.908 52 A HA -0.312 4.006 4.320 -0.003 0.000 0.218 52 A C 2.174 179.730 177.584 -0.047 0.000 1.181 52 A CA 2.076 54.076 52.037 -0.063 0.000 0.627 52 A CB -0.515 18.456 19.000 -0.048 0.000 0.818 52 A HN 0.613 nan 8.150 nan 0.000 0.445 53 Q N -0.852 118.919 119.800 -0.049 0.000 2.061 53 Q HA -0.207 4.131 4.340 -0.003 0.000 0.204 53 Q C 2.125 178.105 176.000 -0.035 0.000 0.984 53 Q CA 1.591 57.372 55.803 -0.037 0.000 0.846 53 Q CB -0.171 28.542 28.738 -0.042 0.000 0.902 53 Q HN 0.608 nan 8.270 nan 0.000 0.421 54 E N 0.560 120.735 120.200 -0.042 0.000 2.051 54 E HA -0.168 4.180 4.350 -0.003 0.000 0.192 54 E C 2.115 178.691 176.600 -0.040 0.000 0.991 54 E CA 0.900 57.277 56.400 -0.040 0.000 0.799 54 E CB -0.259 29.414 29.700 -0.045 0.000 0.748 54 E HN 0.378 nan 8.360 nan 0.000 0.449 55 L N 1.406 122.600 121.223 -0.049 0.000 2.083 55 L HA -0.179 4.159 4.340 -0.003 0.000 0.209 55 L C 2.531 179.376 176.870 -0.042 0.000 1.083 55 L CA 1.428 56.236 54.840 -0.054 0.000 0.752 55 L CB -0.559 41.456 42.059 -0.073 0.000 0.899 55 L HN 0.146 nan 8.230 nan 0.000 0.433 56 S N -0.434 115.247 115.700 -0.031 0.000 2.493 56 S HA -0.135 4.333 4.470 -0.003 0.000 0.243 56 S C 1.709 176.303 174.600 -0.010 0.000 0.991 56 S CA 0.610 58.803 58.200 -0.012 0.000 0.957 56 S CB -0.288 62.914 63.200 0.004 0.000 0.756 56 S HN 0.398 nan 8.310 nan 0.000 0.521 57 R N -0.031 120.459 120.500 -0.017 0.000 2.359 57 R HA 0.298 4.636 4.340 -0.003 0.000 0.231 57 R C -0.424 175.866 176.300 -0.016 0.000 0.913 57 R CA -0.004 56.087 56.100 -0.014 0.000 1.075 57 R CB -0.469 29.821 30.300 -0.017 0.000 1.087 57 R HN 0.396 nan 8.270 nan 0.000 0.515 58 C N 0.690 119.978 119.300 -0.021 0.000 2.369 58 C HA 0.675 5.133 4.460 -0.003 0.000 0.322 58 C C 1.223 176.202 174.990 -0.018 0.000 1.258 58 C CA -0.600 58.406 59.018 -0.021 0.000 1.487 58 C CB 0.835 28.557 27.740 -0.030 0.000 2.165 58 C HN 0.789 nan 8.230 nan 0.000 0.483 59 G N 3.934 112.728 108.800 -0.010 0.000 2.578 59 G HA2 -0.008 3.951 3.960 -0.003 0.000 0.284 59 G HA3 -0.008 3.951 3.960 -0.003 0.000 0.284 59 G C -0.095 174.805 174.900 -0.001 0.000 1.283 59 G CA 0.366 45.464 45.100 -0.004 0.000 0.944 59 G HN 1.728 nan 8.290 nan 0.000 0.558 60 S N -2.866 112.836 115.700 0.003 0.000 2.732 60 S HA 0.734 5.202 4.470 -0.003 0.000 0.293 60 S C -0.138 174.466 174.600 0.007 0.000 1.159 60 S CA 0.403 58.610 58.200 0.012 0.000 0.847 60 S CB 1.345 64.558 63.200 0.022 0.000 1.169 60 S HN 1.551 nan 8.310 nan 0.000 0.501 61 T N 1.448 116.017 114.554 0.024 0.000 2.891 61 T HA 0.421 4.770 4.350 -0.003 0.000 0.296 61 T C 1.526 176.235 174.700 0.015 0.000 1.025 61 T CA 1.318 63.429 62.100 0.019 0.000 1.149 61 T CB -0.413 68.509 68.868 0.090 0.000 1.007 61 T HN 1.915 nan 8.240 nan 0.000 0.528 62 G N 2.992 111.781 108.800 -0.018 0.000 2.217 62 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.246 62 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.246 62 G C 0.020 174.925 174.900 0.009 0.000 0.990 62 G CA -0.088 45.020 45.100 0.013 0.000 0.627 62 G HN 0.702 nan 8.290 nan 0.000 0.522 63 D N 0.623 121.017 120.400 -0.011 0.000 2.361 63 D HA 0.443 5.082 4.640 -0.003 0.000 0.239 63 D C 0.981 177.241 176.300 -0.067 0.000 1.200 63 D CA 0.133 54.125 54.000 -0.014 0.000 0.915 63 D CB 0.480 41.272 40.800 -0.014 0.000 1.170 63 D HN 0.362 nan 8.370 nan 0.000 0.444 64 R N 0.055 120.507 120.500 -0.080 0.000 2.474 64 R HA 0.548 4.886 4.340 -0.003 0.000 0.295 64 R C -0.794 175.451 176.300 -0.092 0.000 0.980 64 R CA -0.753 55.272 56.100 -0.125 0.000 0.934 64 R CB 1.580 31.762 30.300 -0.198 0.000 1.101 64 R HN 0.080 nan 8.270 nan 0.000 0.469 65 V N 3.687 123.544 119.914 -0.095 0.000 2.443 65 V HA 0.246 4.364 4.120 -0.003 0.000 0.293 65 V C -0.313 175.738 176.094 -0.071 0.000 1.021 65 V CA -0.824 61.426 62.300 -0.084 0.000 0.848 65 V CB 1.950 33.715 31.823 -0.097 0.000 0.998 65 V HN 0.479 nan 8.190 nan 0.000 0.424 66 V N 6.424 126.297 119.914 -0.068 0.000 2.546 66 V HA 0.403 4.521 4.120 -0.003 0.000 0.284 66 V C -0.193 175.848 176.094 -0.089 0.000 1.050 66 V CA -0.287 61.977 62.300 -0.060 0.000 0.981 66 V CB 1.646 33.428 31.823 -0.068 0.000 0.990 66 V HN 0.636 nan 8.190 nan 0.000 0.474 67 I N 4.106 124.616 120.570 -0.099 0.000 2.330 67 I HA 0.361 4.530 4.170 -0.003 0.000 0.289 67 I C 0.229 176.192 176.117 -0.256 0.000 1.001 67 I CA 0.570 61.722 61.300 -0.246 0.000 1.193 67 I CB 1.656 39.434 38.000 -0.369 0.000 1.345 67 I HN 0.529 nan 8.210 nan 0.000 0.461 68 S N 5.412 120.977 115.700 -0.226 0.000 2.389 68 S HA 0.893 5.361 4.470 -0.003 0.000 0.201 68 S C -0.738 173.798 174.600 -0.107 0.000 1.422 68 S CA -0.248 57.877 58.200 -0.124 0.000 1.216 68 S CB 0.110 63.264 63.200 -0.078 0.000 1.130 68 S HN 0.735 nan 8.310 nan 0.000 0.465 69 A N 4.580 127.346 122.820 -0.090 0.000 2.594 69 A HA 0.971 5.289 4.320 -0.003 0.000 0.291 69 A C -3.046 174.673 177.584 0.225 0.000 1.105 69 A CA -1.582 50.462 52.037 0.012 0.000 0.694 69 A CB 1.160 20.115 19.000 -0.076 0.000 1.291 69 A HN 0.504 nan 8.150 nan 0.000 0.410 70 P HA 0.172 nan 4.420 nan 0.000 0.272 70 P C -0.591 176.812 177.300 0.171 0.000 1.240 70 P CA -0.083 63.107 63.100 0.151 0.000 0.791 70 P CB 0.430 32.175 31.700 0.074 0.000 0.978 71 Q N 0.126 119.937 119.800 0.019 0.000 2.286 71 Q HA 0.426 4.764 4.340 -0.003 0.000 0.290 71 Q C 0.226 176.015 176.000 -0.351 0.000 1.049 71 Q CA 1.332 56.999 55.803 -0.226 0.000 0.923 71 Q CB -0.328 28.207 28.738 -0.338 0.000 1.183 71 Q HN 0.831 nan 8.270 nan 0.000 0.383 72 G N 1.602 110.193 108.800 -0.348 0.000 2.324 72 G HA2 0.008 3.967 3.960 -0.003 0.000 0.293 72 G HA3 0.008 3.967 3.960 -0.003 0.000 0.293 72 G C -0.293 174.446 174.900 -0.267 0.000 1.297 72 G CA -0.601 43.920 45.100 -0.966 0.000 0.853 72 G HN 0.581 nan 8.290 nan 0.000 0.535 73 L N -0.077 120.971 121.223 -0.291 0.000 2.201 73 L HA -0.001 4.337 4.340 -0.003 0.000 0.212 73 L C 2.673 179.497 176.870 -0.077 0.000 1.105 73 L CA 1.327 56.105 54.840 -0.103 0.000 0.775 73 L CB -0.235 41.788 42.059 -0.060 0.000 0.913 73 L HN 0.584 nan 8.230 nan 0.000 0.440 74 E N -0.641 119.520 120.200 -0.065 0.000 2.072 74 E HA -0.227 4.121 4.350 -0.003 0.000 0.191 74 E C 1.894 178.496 176.600 0.004 0.000 0.985 74 E CA 1.099 57.475 56.400 -0.041 0.000 0.801 74 E CB -0.369 29.306 29.700 -0.043 0.000 0.750 74 E HN 0.343 nan 8.360 nan 0.000 0.452 75 Y N 0.772 121.044 120.300 -0.048 0.000 2.128 75 Y HA -0.247 4.302 4.550 -0.002 0.000 0.284 75 Y C 2.120 177.974 175.900 -0.076 0.000 1.154 75 Y CA 1.119 59.224 58.100 0.010 0.000 1.149 75 Y CB -0.499 38.069 38.460 0.180 0.000 0.976 75 Y HN -0.127 nan 8.280 nan 0.000 0.505 76 V N -0.110 119.851 119.914 0.079 0.000 2.255 76 V HA -0.340 3.778 4.120 -0.003 0.000 0.247 76 V C 2.566 178.597 176.094 -0.104 0.000 1.051 76 V CA 2.227 64.428 62.300 -0.165 0.000 1.018 76 V CB -1.425 30.172 31.823 -0.377 0.000 0.641 76 V HN 0.487 nan 8.190 nan 0.000 0.445 77 V N -0.980 118.865 119.914 -0.115 0.000 2.759 77 V HA -0.044 4.074 4.120 -0.003 0.000 0.256 77 V C 2.354 178.407 176.094 -0.069 0.000 1.080 77 V CA 1.717 63.955 62.300 -0.103 0.000 1.101 77 V CB -1.070 30.690 31.823 -0.105 0.000 0.698 77 V HN 0.386 nan 8.190 nan 0.000 0.477 78 A N 0.309 123.097 122.820 -0.053 0.000 1.873 78 A HA -0.052 4.267 4.320 -0.003 0.000 0.215 78 A C 2.049 179.603 177.584 -0.050 0.000 1.186 78 A CA 1.744 53.734 52.037 -0.078 0.000 0.616 78 A CB -0.849 18.067 19.000 -0.141 0.000 0.823 78 A HN 0.649 nan 8.150 nan 0.000 0.442 79 F N 0.340 120.210 119.950 -0.133 0.000 2.075 79 F HA -0.149 4.377 4.527 -0.002 0.000 0.297 79 F C 1.821 177.560 175.800 -0.102 0.000 1.113 79 F CA 1.602 59.534 58.000 -0.113 0.000 1.218 79 F CB -0.336 38.609 39.000 -0.091 0.000 0.984 79 F HN 0.132 nan 8.300 nan 0.000 0.472 80 L N 0.761 121.940 121.223 -0.072 0.000 2.083 80 L HA -0.061 4.277 4.340 -0.003 0.000 0.209 80 L C 2.810 179.587 176.870 -0.156 0.000 1.083 80 L CA 1.920 56.677 54.840 -0.138 0.000 0.752 80 L CB -1.959 40.081 42.059 -0.031 0.000 0.899 80 L HN 0.329 nan 8.230 nan 0.000 0.433 81 G N -1.279 107.445 108.800 -0.127 0.000 2.418 81 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.217 81 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.217 81 G C 1.710 176.520 174.900 -0.149 0.000 1.158 81 G CA 0.868 45.898 45.100 -0.116 0.000 0.771 81 G HN 0.506 nan 8.290 nan 0.000 0.545 82 A N 0.710 123.412 122.820 -0.197 0.000 1.902 82 A HA 0.049 4.368 4.320 -0.003 0.000 0.217 82 A C 2.444 179.874 177.584 -0.257 0.000 1.181 82 A CA 1.371 53.278 52.037 -0.217 0.000 0.623 82 A CB -0.422 18.439 19.000 -0.232 0.000 0.818 82 A HN 0.358 nan 8.150 nan 0.000 0.443 83 L N -1.112 119.925 121.223 -0.310 0.000 2.046 83 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 83 L C 2.850 179.614 176.870 -0.178 0.000 1.077 83 L CA 1.750 56.446 54.840 -0.240 0.000 0.747 83 L CB -0.628 41.296 42.059 -0.226 0.000 0.896 83 L HN 0.497 nan 8.230 nan 0.000 0.432 84 Q N 0.822 120.557 119.800 -0.108 0.000 2.181 84 Q HA -0.163 4.175 4.340 -0.003 0.000 0.205 84 Q C 1.966 177.956 176.000 -0.016 0.000 0.980 84 Q CA 1.950 57.756 55.803 0.005 0.000 0.862 84 Q CB -0.205 28.546 28.738 0.022 0.000 0.905 84 Q HN 0.435 nan 8.270 nan 0.000 0.429 85 A N -0.962 121.768 122.820 -0.151 0.000 2.238 85 A HA 0.394 4.713 4.320 -0.003 0.000 0.208 85 A C 1.442 178.741 177.584 -0.474 0.000 1.177 85 A CA 0.712 52.655 52.037 -0.158 0.000 0.804 85 A CB -0.684 18.244 19.000 -0.121 0.000 0.823 85 A HN 0.730 nan 8.150 nan 0.000 0.482 86 G N -0.697 107.525 108.800 -0.963 0.000 2.160 86 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.244 86 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.244 86 G C 0.061 174.655 174.900 -0.509 0.000 1.022 86 G CA 0.149 44.435 45.100 -1.357 0.000 0.741 86 G HN 0.461 nan 8.290 nan 0.000 0.508 87 R N -0.469 119.825 120.500 -0.343 0.000 2.598 87 R HA 0.607 4.946 4.340 -0.003 0.000 0.279 87 R C 0.546 176.735 176.300 -0.185 0.000 0.984 87 R CA -1.201 54.775 56.100 -0.207 0.000 0.999 87 R CB 0.894 31.093 30.300 -0.168 0.000 1.114 87 R HN 0.247 nan 8.270 nan 0.000 0.493 88 I N 2.227 122.709 120.570 -0.148 0.000 2.308 88 I HA 0.145 4.313 4.170 -0.003 0.000 0.293 88 I C 0.709 176.756 176.117 -0.117 0.000 1.078 88 I CA -0.372 60.843 61.300 -0.142 0.000 1.292 88 I CB 0.982 38.871 38.000 -0.184 0.000 1.423 88 I HN 0.519 nan 8.210 nan 0.000 0.493 89 A N 6.527 129.295 122.820 -0.086 0.000 2.445 89 A HA 0.416 4.734 4.320 -0.003 0.000 0.242 89 A C 0.015 177.666 177.584 0.112 0.000 1.075 89 A CA -0.093 51.927 52.037 -0.029 0.000 0.777 89 A CB 0.430 19.340 19.000 -0.151 0.000 1.013 89 A HN 0.515 nan 8.150 nan 0.000 0.493 90 V N 5.197 125.176 119.914 0.107 0.000 2.380 90 V HA 0.252 4.371 4.120 -0.003 0.000 0.268 90 V C -2.391 173.809 176.094 0.177 0.000 1.008 90 V CA -1.135 61.261 62.300 0.160 0.000 0.823 90 V CB 1.276 33.141 31.823 0.071 0.000 1.053 90 V HN 0.843 nan 8.190 nan 0.000 0.446 91 P HA 0.326 nan 4.420 nan 0.000 0.270 91 P C -0.715 176.767 177.300 0.304 0.000 1.242 91 P CA 0.310 63.586 63.100 0.292 0.000 0.768 91 P CB 1.435 33.287 31.700 0.253 0.000 0.820 92 L N 1.903 123.279 121.223 0.255 0.000 0.000 92 L HA 0.537 4.875 4.340 -0.003 0.000 0.000 92 L C 1.020 177.965 176.870 0.125 0.000 0.000 92 L CA -0.952 53.967 54.840 0.132 0.000 0.000 92 L CB 1.811 43.858 42.059 -0.019 0.000 0.000 92 L HN 0.323 nan 8.230 nan 0.000 0.000 93 S N -0.892 114.673 115.700 -0.225 0.000 2.738 93 S HA 0.617 5.086 4.470 -0.003 0.000 0.284 93 S C -0.451 174.072 174.600 -0.128 0.000 1.146 93 S CA -0.751 57.265 58.200 -0.307 0.000 0.997 93 S CB 1.620 64.263 63.200 -0.928 0.000 1.081 93 S HN 0.218 nan 8.310 nan 0.000 0.553 94 V N 3.365 123.238 119.914 -0.068 0.000 2.432 94 V HA 0.341 4.459 4.120 -0.003 0.000 0.271 94 V C -1.933 174.111 176.094 -0.084 0.000 1.046 94 V CA -1.570 60.706 62.300 -0.040 0.000 0.945 94 V CB 0.584 32.414 31.823 0.012 0.000 0.992 94 V HN 0.786 nan 8.190 nan 0.000 0.471 95 P HA 0.205 nan 4.420 nan 0.000 0.274 95 P C -0.523 176.752 177.300 -0.042 0.000 1.291 95 P CA -0.045 62.948 63.100 -0.179 0.000 0.815 95 P CB 0.623 32.104 31.700 -0.365 0.000 0.897 104 S N -0.743 114.899 115.700 -0.098 0.000 2.942 104 S HA -0.042 4.427 4.470 -0.003 0.000 0.244 104 S C 0.690 175.212 174.600 -0.131 0.000 1.011 104 S CA 0.127 58.265 58.200 -0.103 0.000 1.102 104 S CB 0.247 63.379 63.200 -0.114 0.000 0.812 104 S HN 0.378 nan 8.310 nan 0.000 0.486 105 D N 2.170 122.508 120.400 -0.104 0.000 2.371 105 D HA -0.074 4.565 4.640 -0.003 0.000 0.221 105 D C 1.717 177.976 176.300 -0.067 0.000 0.986 105 D CA 1.001 54.952 54.000 -0.081 0.000 0.899 105 D CB 0.014 40.804 40.800 -0.016 0.000 0.902 105 D HN 0.687 nan 8.370 nan 0.000 0.530 106 S N -1.060 114.598 115.700 -0.070 0.000 2.481 106 S HA -0.054 4.414 4.470 -0.003 0.000 0.231 106 S C 2.091 176.634 174.600 -0.096 0.000 0.996 106 S CA 0.257 58.426 58.200 -0.052 0.000 0.942 106 S CB 0.007 63.192 63.200 -0.025 0.000 0.768 106 S HN 0.061 nan 8.310 nan 0.000 0.520 107 V N 1.996 121.789 119.914 -0.202 0.000 2.488 107 V HA 0.004 4.122 4.120 -0.003 0.000 0.246 107 V C 2.410 178.336 176.094 -0.281 0.000 1.046 107 V CA 1.296 63.346 62.300 -0.416 0.000 1.053 107 V CB -0.770 30.670 31.823 -0.638 0.000 0.679 107 V HN 0.466 nan 8.190 nan 0.000 0.458 108 L N 0.040 121.158 121.223 -0.175 0.000 2.201 108 L HA -0.125 4.213 4.340 -0.003 0.000 0.212 108 L C 2.565 179.407 176.870 -0.046 0.000 1.105 108 L CA 1.719 56.497 54.840 -0.103 0.000 0.775 108 L CB -0.515 41.501 42.059 -0.070 0.000 0.913 108 L HN 0.400 nan 8.230 nan 0.000 0.440 109 S N -0.730 114.951 115.700 -0.031 0.000 2.446 109 S HA -0.154 4.315 4.470 -0.003 0.000 0.225 109 S C 1.549 176.185 174.600 0.060 0.000 1.016 109 S CA 1.078 59.287 58.200 0.014 0.000 0.943 109 S CB 0.021 63.229 63.200 0.014 0.000 0.786 109 S HN 0.442 nan 8.310 nan 0.000 0.508 110 D N 0.658 121.097 120.400 0.065 0.000 2.194 110 D HA -0.002 4.637 4.640 -0.003 0.000 0.204 110 D C 2.015 178.492 176.300 0.294 0.000 0.964 110 D CA 1.349 55.461 54.000 0.188 0.000 0.846 110 D CB 0.075 41.014 40.800 0.232 0.000 0.962 110 D HN 0.516 nan 8.370 nan 0.000 0.490 111 S N -1.533 114.255 115.700 0.146 0.000 2.517 111 S HA 0.103 4.572 4.470 -0.003 0.000 0.214 111 S C 0.757 175.401 174.600 0.074 0.000 0.991 111 S CA 0.163 58.400 58.200 0.060 0.000 0.906 111 S CB 0.133 63.278 63.200 -0.093 0.000 0.789 111 S HN 0.036 nan 8.310 nan 0.000 0.513 112 S N 2.749 118.495 115.700 0.077 0.000 3.550 112 S HA -0.070 4.398 4.470 -0.003 0.000 0.372 112 S C -2.172 172.442 174.600 0.024 0.000 0.966 112 S CA 0.681 58.919 58.200 0.064 0.000 1.229 112 S CB -1.707 61.562 63.200 0.115 0.000 0.917 112 S HN 0.700 nan 8.310 nan 0.000 0.496 113 P HA 0.134 nan 4.420 nan 0.000 0.267 113 P C 0.800 178.087 177.300 -0.022 0.000 1.200 113 P CA -0.132 62.946 63.100 -0.037 0.000 0.772 113 P CB 1.223 32.891 31.700 -0.053 0.000 0.855 114 V N 1.077 120.975 119.914 -0.027 0.000 3.506 114 V HA 0.331 4.449 4.120 -0.003 0.000 0.263 114 V C 0.493 176.569 176.094 -0.029 0.000 1.203 114 V CA 1.198 63.486 62.300 -0.020 0.000 1.133 114 V CB -0.462 31.351 31.823 -0.018 0.000 0.802 114 V HN 0.848 nan 8.190 nan 0.000 0.459 115 A N 0.166 122.962 122.820 -0.041 0.000 2.594 115 A HA 0.735 5.054 4.320 -0.003 0.000 0.295 115 A C -1.556 175.995 177.584 -0.055 0.000 1.071 115 A CA -0.489 51.520 52.037 -0.046 0.000 0.685 115 A CB 1.519 20.488 19.000 -0.051 0.000 1.285 115 A HN 0.037 nan 8.150 nan 0.000 0.405 116 I N 1.779 122.316 120.570 -0.055 0.000 2.439 116 I HA 0.348 4.516 4.170 -0.003 0.000 0.285 116 I C -0.748 175.324 176.117 -0.075 0.000 1.021 116 I CA -0.320 60.941 61.300 -0.065 0.000 1.091 116 I CB 1.116 39.084 38.000 -0.053 0.000 1.242 116 I HN 0.541 nan 8.210 nan 0.000 0.439 117 L N 5.644 126.808 121.223 -0.099 0.000 2.265 117 L HA 0.532 4.871 4.340 -0.003 0.000 0.288 117 L C 0.580 177.372 176.870 -0.129 0.000 1.058 117 L CA 0.204 54.977 54.840 -0.111 0.000 0.809 117 L CB 1.609 43.591 42.059 -0.129 0.000 1.179 117 L HN 0.695 nan 8.230 nan 0.000 0.429 118 T N 0.802 115.298 114.554 -0.097 0.000 2.572 118 T HA 0.668 5.017 4.350 -0.003 0.000 0.274 118 T C -0.591 174.072 174.700 -0.063 0.000 0.949 118 T CA 0.085 62.134 62.100 -0.086 0.000 1.126 118 T CB 1.827 70.660 68.868 -0.059 0.000 1.478 118 T HN 0.692 nan 8.240 nan 0.000 0.492 119 T N -1.372 113.158 114.554 -0.040 0.000 2.865 119 T HA 0.535 4.883 4.350 -0.003 0.000 0.294 119 T C 0.959 175.648 174.700 -0.018 0.000 1.119 119 T CA -0.199 61.884 62.100 -0.029 0.000 1.007 119 T CB 1.184 70.040 68.868 -0.020 0.000 1.225 119 T HN 0.328 nan 8.240 nan 0.000 0.515 120 S N 0.560 116.252 115.700 -0.014 0.000 2.399 120 S HA -0.084 4.384 4.470 -0.003 0.000 0.231 120 S C 2.198 176.797 174.600 -0.001 0.000 1.022 120 S CA 1.537 59.732 58.200 -0.008 0.000 0.983 120 S CB -0.657 62.539 63.200 -0.006 0.000 0.803 120 S HN 0.727 nan 8.310 nan 0.000 0.480 121 S N 1.047 116.749 115.700 0.003 0.000 2.399 121 S HA 0.055 4.523 4.470 -0.003 0.000 0.231 121 S C 1.789 176.397 174.600 0.013 0.000 1.022 121 S CA 1.029 59.236 58.200 0.012 0.000 0.983 121 S CB -0.140 63.071 63.200 0.018 0.000 0.803 121 S HN 0.613 nan 8.310 nan 0.000 0.480 122 A N -0.093 122.733 122.820 0.009 0.000 2.431 122 A HA 0.416 4.735 4.320 -0.003 0.000 0.239 122 A C 1.753 179.340 177.584 0.006 0.000 1.230 122 A CA -0.029 52.015 52.037 0.012 0.000 0.928 122 A CB -0.262 18.748 19.000 0.016 0.000 1.006 122 A HN 0.246 nan 8.150 nan 0.000 0.520 123 V N 0.827 120.740 119.914 -0.002 0.000 2.252 123 V HA -0.301 3.818 4.120 -0.003 0.000 0.249 123 V C 1.986 178.078 176.094 -0.003 0.000 1.056 123 V CA 3.032 65.328 62.300 -0.007 0.000 1.022 123 V CB -0.487 31.328 31.823 -0.012 0.000 0.641 123 V HN 0.616 nan 8.190 nan 0.000 0.445 124 D N -0.250 120.148 120.400 -0.003 0.000 2.158 124 D HA -0.183 4.455 4.640 -0.003 0.000 0.197 124 D C 1.927 178.225 176.300 -0.004 0.000 0.995 124 D CA 1.765 55.760 54.000 -0.008 0.000 0.846 124 D CB -0.473 40.322 40.800 -0.008 0.000 0.941 124 D HN 0.550 nan 8.370 nan 0.000 0.456 125 D N 0.048 120.458 120.400 0.016 0.000 2.219 125 D HA -0.068 4.570 4.640 -0.003 0.000 0.205 125 D C 2.235 178.593 176.300 0.098 0.000 0.970 125 D CA 0.259 54.290 54.000 0.051 0.000 0.851 125 D CB 0.244 41.080 40.800 0.060 0.000 0.943 125 D HN 0.098 nan 8.370 nan 0.000 0.488 126 V N 1.215 121.161 119.914 0.054 0.000 2.379 126 V HA -0.177 3.941 4.120 -0.003 0.000 0.245 126 V C 2.765 178.887 176.094 0.046 0.000 1.044 126 V CA 1.411 63.745 62.300 0.057 0.000 1.036 126 V CB -0.447 31.382 31.823 0.010 0.000 0.664 126 V HN 0.146 nan 8.190 nan 0.000 0.453 127 V N -1.326 118.591 119.914 0.004 0.000 2.515 127 V HA -0.249 3.870 4.120 -0.003 0.000 0.250 127 V C 1.995 178.055 176.094 -0.058 0.000 1.058 127 V CA 1.659 63.948 62.300 -0.019 0.000 1.064 127 V CB -1.106 30.701 31.823 -0.026 0.000 0.675 127 V HN 0.578 nan 8.190 nan 0.000 0.461 128 Q N -0.253 119.480 119.800 -0.112 0.000 2.561 128 Q HA -0.031 4.308 4.340 -0.003 0.000 0.217 128 Q C 0.488 176.181 176.000 -0.511 0.000 0.980 128 Q CA 0.886 56.521 55.803 -0.280 0.000 0.927 128 Q CB -0.208 28.333 28.738 -0.330 0.000 0.980 128 Q HN 0.821 nan 8.270 nan 0.000 0.525 129 H N -1.100 117.954 119.070 -0.026 0.000 2.924 129 H HA 0.323 4.878 4.556 -0.003 0.000 0.229 129 H C -0.765 174.543 175.328 -0.033 0.000 1.345 129 H CA -0.001 56.028 56.048 -0.031 0.000 1.044 129 H CB 0.357 30.096 29.762 -0.038 0.000 2.221 129 H HN -0.098 nan 8.280 nan 0.000 0.574 139 P HA 0.176 nan 4.420 nan 0.000 0.269 139 P C -0.179 177.110 177.300 -0.020 0.000 1.209 139 P CA 0.136 63.226 63.100 -0.016 0.000 0.776 139 P CB 0.697 32.385 31.700 -0.020 0.000 0.876 140 S N 1.540 117.226 115.700 -0.023 0.000 2.528 140 S HA 0.230 4.698 4.470 -0.003 0.000 0.277 140 S C 0.425 175.006 174.600 -0.031 0.000 1.297 140 S CA -0.321 57.864 58.200 -0.025 0.000 1.052 140 S CB 0.021 63.205 63.200 -0.026 0.000 0.917 140 S HN 0.294 nan 8.310 nan 0.000 0.492 141 I N 3.665 124.218 120.570 -0.029 0.000 2.304 141 I HA 0.365 4.533 4.170 -0.003 0.000 0.291 141 I C -0.310 175.786 176.117 -0.035 0.000 1.018 141 I CA -0.028 61.252 61.300 -0.033 0.000 1.260 141 I CB 0.557 38.540 38.000 -0.027 0.000 1.390 141 I HN 0.523 nan 8.210 nan 0.000 0.475 142 I N 6.370 126.914 120.570 -0.043 0.000 2.389 142 I HA 0.309 4.478 4.170 -0.003 0.000 0.288 142 I C -0.112 175.976 176.117 -0.048 0.000 0.999 142 I CA -0.663 60.610 61.300 -0.045 0.000 1.129 142 I CB 1.209 39.178 38.000 -0.051 0.000 1.288 142 I HN 0.462 nan 8.210 nan 0.000 0.444 143 E N 5.252 125.428 120.200 -0.040 0.000 2.001 143 E HA 0.129 4.478 4.350 -0.003 0.000 0.279 143 E C 0.857 177.432 176.600 -0.042 0.000 1.045 143 E CA -0.298 56.079 56.400 -0.039 0.000 0.833 143 E CB 1.559 31.241 29.700 -0.029 0.000 1.077 143 E HN 0.477 nan 8.360 nan 0.000 0.397 144 V N 3.461 123.344 119.914 -0.052 0.000 2.332 144 V HA -0.303 3.816 4.120 -0.003 0.000 0.248 144 V C 1.994 178.061 176.094 -0.044 0.000 1.055 144 V CA 2.272 64.540 62.300 -0.054 0.000 1.038 144 V CB -0.482 31.302 31.823 -0.066 0.000 0.651 144 V HN 0.763 nan 8.190 nan 0.000 0.450 145 D N -0.090 120.287 120.400 -0.038 0.000 2.350 145 D HA -0.147 4.492 4.640 -0.003 0.000 0.216 145 D C 1.726 178.011 176.300 -0.025 0.000 0.968 145 D CA 0.919 54.901 54.000 -0.030 0.000 0.894 145 D CB -0.127 40.659 40.800 -0.024 0.000 0.909 145 D HN 0.464 nan 8.370 nan 0.000 0.520 146 L N -0.262 120.946 121.223 -0.026 0.000 2.554 146 L HA 0.212 4.550 4.340 -0.003 0.000 0.225 146 L C 1.099 177.955 176.870 -0.024 0.000 1.104 146 L CA -0.127 54.700 54.840 -0.022 0.000 0.866 146 L CB 0.089 42.135 42.059 -0.021 0.000 1.047 146 L HN -0.084 nan 8.230 nan 0.000 0.468 147 L N -0.240 120.965 121.223 -0.030 0.000 2.466 147 L HA 0.100 4.439 4.340 -0.003 0.000 0.257 147 L C 0.595 177.448 176.870 -0.030 0.000 1.189 147 L CA -0.204 54.617 54.840 -0.032 0.000 0.813 147 L CB 0.407 42.443 42.059 -0.039 0.000 1.118 147 L HN -0.082 nan 8.230 nan 0.000 0.471 148 D N 1.749 122.132 120.400 -0.029 0.000 2.558 148 D HA 0.111 4.750 4.640 -0.003 0.000 0.221 148 D C 1.030 177.310 176.300 -0.033 0.000 1.143 148 D CA 0.038 54.022 54.000 -0.027 0.000 1.010 148 D CB 0.476 41.261 40.800 -0.024 0.000 1.068 148 D HN 0.424 nan 8.370 nan 0.000 0.511 149 L N 1.027 122.229 121.223 -0.036 0.000 2.362 149 L HA -0.078 4.261 4.340 -0.003 0.000 0.219 149 L C 1.164 178.009 176.870 -0.041 0.000 1.134 149 L CA 0.734 55.548 54.840 -0.044 0.000 0.807 149 L CB 0.073 42.105 42.059 -0.045 0.000 0.927 149 L HN 0.113 nan 8.230 nan 0.000 0.447 150 D N 0.259 120.642 120.400 -0.029 0.000 2.363 150 D HA 0.162 4.801 4.640 -0.003 0.000 0.214 150 D C 0.851 177.139 176.300 -0.021 0.000 1.093 150 D CA 0.105 54.092 54.000 -0.022 0.000 0.837 150 D CB 0.417 41.211 40.800 -0.011 0.000 0.948 150 D HN 0.119 nan 8.370 nan 0.000 0.507 151 A N 3.026 125.830 122.820 -0.027 0.000 2.524 151 A HA 0.267 4.585 4.320 -0.003 0.000 0.250 151 A C -1.712 175.855 177.584 -0.028 0.000 1.078 151 A CA -0.741 51.282 52.037 -0.024 0.000 0.761 151 A CB 0.044 19.028 19.000 -0.027 0.000 1.012 151 A HN -0.002 nan 8.150 nan 0.000 0.500 162 Y N 1.687 121.980 120.300 -0.011 0.000 2.335 162 Y HA 0.354 4.902 4.550 -0.003 0.000 0.323 162 Y C -1.297 174.621 175.900 0.030 0.000 1.224 162 Y CA -1.907 56.196 58.100 0.004 0.000 1.241 162 Y CB 0.982 39.433 38.460 -0.014 0.000 1.235 162 Y HN 0.223 nan 8.280 nan 0.000 0.492 163 P HA -0.037 nan 4.420 nan 0.000 0.269 163 P C 0.262 177.673 177.300 0.185 0.000 1.209 163 P CA -0.012 63.170 63.100 0.138 0.000 0.776 163 P CB 1.331 33.078 31.700 0.078 0.000 0.876 164 S N 0.741 116.523 115.700 0.137 0.000 2.423 164 S HA -0.047 4.421 4.470 -0.003 0.000 0.231 164 S C 0.821 175.478 174.600 0.095 0.000 1.014 164 S CA 0.581 58.878 58.200 0.160 0.000 0.965 164 S CB -1.090 62.153 63.200 0.072 0.000 0.785 164 S HN 0.558 nan 8.310 nan 0.000 0.495 165 T N 2.211 116.769 114.554 0.006 0.000 2.814 165 T HA 0.623 4.972 4.350 -0.003 0.000 0.297 165 T C 1.233 175.784 174.700 -0.249 0.000 0.956 165 T CA 0.109 62.136 62.100 -0.121 0.000 1.123 165 T CB 1.461 70.300 68.868 -0.049 0.000 0.902 165 T HN 0.401 nan 8.240 nan 0.000 0.528 166 A N 3.496 126.034 122.820 -0.471 0.000 1.901 166 A HA 0.415 4.734 4.320 -0.003 0.000 0.210 166 A C 0.286 177.816 177.584 -0.091 0.000 1.208 166 A CA 0.605 52.355 52.037 -0.479 0.000 0.644 166 A CB -0.030 18.628 19.000 -0.571 0.000 0.863 166 A HN 0.921 nan 8.150 nan 0.000 0.454 167 Y N -3.599 116.611 120.300 -0.151 0.000 2.750 167 Y HA 0.676 5.224 4.550 -0.003 0.000 0.335 167 Y C -1.388 174.481 175.900 -0.050 0.000 1.252 167 Y CA -1.784 56.277 58.100 -0.066 0.000 1.064 167 Y CB 0.532 39.054 38.460 0.103 0.000 1.321 167 Y HN -0.021 nan 8.280 nan 0.000 0.451 168 L N 2.426 123.735 121.223 0.144 0.000 2.307 168 L HA 0.540 4.878 4.340 -0.003 0.000 0.284 168 L C -0.842 176.166 176.870 0.230 0.000 1.023 168 L CA -0.886 53.959 54.840 0.009 0.000 0.810 168 L CB 1.829 43.810 42.059 -0.131 0.000 1.231 168 L HN 0.697 nan 8.230 nan 0.000 0.423 169 Q N 2.673 122.545 119.800 0.120 0.000 2.394 169 Q HA 0.312 4.650 4.340 -0.003 0.000 0.259 169 Q C -1.602 174.447 176.000 0.081 0.000 1.021 169 Q CA -0.313 55.632 55.803 0.236 0.000 0.805 169 Q CB 0.747 29.652 28.738 0.278 0.000 1.226 169 Q HN 0.326 nan 8.270 nan 0.000 0.476 170 Y N 2.003 122.406 120.300 0.172 0.000 2.359 170 Y HA 0.233 4.781 4.550 -0.003 0.000 0.334 170 Y C 1.216 177.193 175.900 0.128 0.000 1.058 170 Y CA 0.005 58.182 58.100 0.129 0.000 1.244 170 Y CB 0.953 39.469 38.460 0.092 0.000 1.187 170 Y HN 0.659 nan 8.280 nan 0.000 0.510 179 A N 0.292 123.095 122.820 -0.027 0.000 2.312 179 A HA 0.772 5.091 4.320 -0.003 0.000 0.328 179 A C 0.358 177.775 177.584 -0.277 0.000 1.158 179 A CA -0.035 51.883 52.037 -0.199 0.000 0.821 179 A CB 1.150 19.678 19.000 -0.786 0.000 1.170 179 A HN 0.761 nan 8.150 nan 0.000 0.490 180 G N 0.677 109.192 108.800 -0.475 0.000 2.377 180 G HA2 0.497 4.455 3.960 -0.003 0.000 0.316 180 G HA3 0.497 4.455 3.960 -0.003 0.000 0.316 180 G C -0.416 174.378 174.900 -0.178 0.000 1.115 180 G CA -0.259 44.244 45.100 -0.995 0.000 0.952 180 G HN 0.699 nan 8.290 nan 0.000 0.441 181 V N 3.747 123.638 119.914 -0.038 0.000 2.521 181 V HA 0.050 4.169 4.120 -0.003 0.000 0.286 181 V C 0.979 177.044 176.094 -0.048 0.000 1.034 181 V CA -0.334 62.033 62.300 0.111 0.000 1.045 181 V CB 0.790 32.701 31.823 0.145 0.000 0.974 181 V HN 0.494 nan 8.190 nan 0.000 0.480 185 H N 0.605 119.661 119.070 -0.023 0.000 2.387 185 H HA -0.050 4.505 4.556 -0.003 0.000 0.299 185 H C 2.035 177.375 175.328 0.019 0.000 1.090 185 H CA 2.157 58.214 56.048 0.016 0.000 1.332 185 H CB -0.098 29.676 29.762 0.020 0.000 1.386 185 H HN 0.747 nan 8.280 nan 0.000 0.516 186 Q N 1.114 120.980 119.800 0.109 0.000 2.050 186 Q HA -0.153 4.186 4.340 -0.003 0.000 0.202 186 Q C 1.788 177.817 176.000 0.048 0.000 0.980 186 Q CA 1.399 57.242 55.803 0.066 0.000 0.840 186 Q CB 0.055 28.811 28.738 0.031 0.000 0.898 186 Q HN 0.516 nan 8.270 nan 0.000 0.424 187 N N -0.755 117.950 118.700 0.007 0.000 2.037 187 N HA -0.216 4.522 4.740 -0.003 0.000 0.196 187 N C 1.827 177.376 175.510 0.066 0.000 1.034 187 N CA 1.785 54.837 53.050 0.005 0.000 0.861 187 N CB -0.084 38.371 38.487 -0.053 0.000 1.039 187 N HN 0.049 nan 8.380 nan 0.000 0.427 188 V N 1.366 121.330 119.914 0.083 0.000 2.261 188 V HA -0.222 3.896 4.120 -0.003 0.000 0.246 188 V C 2.423 178.632 176.094 0.192 0.000 1.047 188 V CA 1.516 63.911 62.300 0.159 0.000 1.015 188 V CB -0.523 31.414 31.823 0.191 0.000 0.642 188 V HN 0.304 nan 8.190 nan 0.000 0.446 189 R N -0.014 120.582 120.500 0.159 0.000 2.097 189 R HA -0.164 4.175 4.340 -0.003 0.000 0.236 189 R C 2.285 178.728 176.300 0.238 0.000 1.135 189 R CA 1.825 58.032 56.100 0.179 0.000 0.934 189 R CB -1.071 29.303 30.300 0.123 0.000 0.846 189 R HN 0.467 nan 8.270 nan 0.000 0.431 190 V N 1.579 121.588 119.914 0.158 0.000 2.255 190 V HA -0.259 3.860 4.120 -0.003 0.000 0.247 190 V C 2.095 178.280 176.094 0.152 0.000 1.051 190 V CA 2.104 64.483 62.300 0.131 0.000 1.018 190 V CB -0.705 31.163 31.823 0.074 0.000 0.641 190 V HN 0.348 nan 8.190 nan 0.000 0.445 191 N N -0.415 118.385 118.700 0.167 0.000 2.364 191 N HA -0.166 4.572 4.740 -0.003 0.000 0.183 191 N C 1.491 177.126 175.510 0.209 0.000 1.022 191 N CA 1.113 54.276 53.050 0.188 0.000 0.883 191 N CB -0.294 38.302 38.487 0.183 0.000 0.965 191 N HN 0.531 nan 8.380 nan 0.000 0.438 192 F N 1.326 121.340 119.950 0.107 0.000 2.128 192 F HA 0.014 4.539 4.527 -0.003 0.000 0.295 192 F C 1.935 177.791 175.800 0.093 0.000 1.100 192 F CA 1.345 59.410 58.000 0.109 0.000 1.260 192 F CB -0.339 38.724 39.000 0.105 0.000 1.009 192 F HN 0.069 nan 8.300 nan 0.000 0.476 193 E N -0.004 120.163 120.200 -0.054 0.000 2.085 193 E HA -0.276 4.072 4.350 -0.003 0.000 0.194 193 E C 2.163 178.680 176.600 -0.138 0.000 0.994 193 E CA 1.731 58.042 56.400 -0.148 0.000 0.801 193 E CB -0.304 29.418 29.700 0.036 0.000 0.743 193 E HN 0.612 nan 8.360 nan 0.000 0.453 194 Q N 0.384 120.166 119.800 -0.030 0.000 2.046 194 Q HA -0.087 4.252 4.340 -0.003 0.000 0.200 194 Q C 1.152 177.023 176.000 -0.215 0.000 0.975 194 Q CA 0.359 56.178 55.803 0.027 0.000 0.836 194 Q CB -0.126 28.741 28.738 0.214 0.000 0.896 194 Q HN 0.147 nan 8.270 nan 0.000 0.428 198 G N 0.185 108.788 108.800 -0.329 0.000 2.411 198 G HA2 0.031 3.990 3.960 -0.003 0.000 0.213 198 G HA3 0.031 3.990 3.960 -0.003 0.000 0.213 198 G C 0.943 175.578 174.900 -0.442 0.000 1.166 198 G CA 0.644 45.510 45.100 -0.390 0.000 0.802 198 G HN 0.473 nan 8.290 nan 0.000 0.533 199 Y N -0.060 119.893 120.300 -0.578 0.000 2.201 199 Y HA 0.236 4.784 4.550 -0.003 0.000 0.292 199 Y C 0.483 175.750 175.900 -1.054 0.000 1.119 199 Y CA 0.600 58.090 58.100 -1.018 0.000 1.127 199 Y CB 0.245 37.591 38.460 -1.856 0.000 1.019 199 Y HN 0.114 nan 8.280 nan 0.000 0.514 200 F N -0.926 119.000 119.950 -0.040 0.000 2.686 200 F HA 0.563 5.089 4.527 -0.003 0.000 0.365 200 F C -0.052 175.703 175.800 -0.075 0.000 1.196 200 F CA -1.748 56.203 58.000 -0.081 0.000 1.198 200 F CB 0.012 38.926 39.000 -0.144 0.000 1.454 200 F HN -0.188 nan 8.300 nan 0.000 0.539 201 A N 1.909 124.763 122.820 0.057 0.000 2.981 201 A HA 0.520 4.838 4.320 -0.003 0.000 0.280 201 A C -0.554 177.055 177.584 0.041 0.000 1.797 201 A CA 0.306 52.364 52.037 0.035 0.000 1.456 201 A CB -0.975 18.030 19.000 0.008 0.000 1.057 201 A HN 0.728 nan 8.150 nan 0.000 0.602 206 I N 1.595 122.069 120.570 -0.160 0.000 2.707 206 I HA 0.434 4.602 4.170 -0.003 0.000 0.309 206 I C -2.377 173.233 176.117 -0.844 0.000 1.001 206 I CA -2.566 58.519 61.300 -0.360 0.000 1.129 206 I CB 2.299 40.180 38.000 -0.199 0.000 1.308 206 I HN -0.172 nan 8.210 nan 0.000 0.466 207 P HA 0.231 nan 4.420 nan 0.000 0.280 207 P C -2.409 174.529 177.300 -0.604 0.000 1.244 207 P CA -1.134 61.117 63.100 -1.415 0.000 0.784 207 P CB -0.017 30.904 31.700 -1.298 0.000 0.913 208 P HA 0.162 nan 4.420 nan 0.000 0.271 208 P C -2.536 174.645 177.300 -0.199 0.000 1.244 208 P CA -1.116 61.834 63.100 -0.251 0.000 0.793 208 P CB -0.852 30.719 31.700 -0.215 0.000 0.984 209 P HA 0.015 nan 4.420 nan 0.000 0.271 209 P C 0.508 177.777 177.300 -0.050 0.000 1.233 209 P CA 0.235 63.289 63.100 -0.076 0.000 0.789 209 P CB -0.029 31.639 31.700 -0.053 0.000 0.951 210 N N -1.368 117.351 118.700 0.032 0.000 2.741 210 N HA -0.176 4.562 4.740 -0.003 0.000 0.251 210 N C -0.752 174.882 175.510 0.206 0.000 1.112 210 N CA 0.164 53.288 53.050 0.125 0.000 0.750 210 N CB -0.771 37.803 38.487 0.145 0.000 1.119 210 N HN 0.530 nan 8.380 nan 0.000 0.561 211 S N -0.430 115.343 115.700 0.121 0.000 2.617 211 S HA 0.867 5.336 4.470 -0.003 0.000 0.283 211 S C -0.108 174.567 174.600 0.125 0.000 1.189 211 S CA -0.074 58.241 58.200 0.191 0.000 1.036 211 S CB 2.536 65.767 63.200 0.052 0.000 1.014 211 S HN 0.543 nan 8.310 nan 0.000 0.522 212 A N 1.285 124.174 122.820 0.115 0.000 2.520 212 A HA 0.645 4.963 4.320 -0.003 0.000 0.298 212 A C -1.036 176.295 177.584 -0.421 0.000 1.051 212 A CA -0.829 51.059 52.037 -0.248 0.000 0.690 212 A CB 1.182 19.620 19.000 -0.937 0.000 1.281 212 A HN 1.074 nan 8.150 nan 0.000 0.402 213 L N 2.439 123.302 121.223 -0.599 0.000 2.367 213 L HA 0.646 4.985 4.340 -0.003 0.000 0.275 213 L C -0.822 175.769 176.870 -0.466 0.000 1.129 213 L CA 0.204 54.484 54.840 -0.933 0.000 0.839 213 L CB 1.059 42.750 42.059 -0.613 0.000 1.133 213 L HN 0.436 nan 8.230 nan 0.000 0.453 214 V N 4.889 124.604 119.914 -0.332 0.000 2.448 214 V HA 0.735 4.854 4.120 -0.003 0.000 0.295 214 V C -0.245 175.816 176.094 -0.056 0.000 1.025 214 V CA -0.292 61.966 62.300 -0.069 0.000 0.859 214 V CB 1.480 33.381 31.823 0.130 0.000 0.988 214 V HN 0.880 nan 8.190 nan 0.000 0.431 215 S N 4.712 120.379 115.700 -0.055 0.000 2.535 215 S HA 0.523 4.992 4.470 -0.003 0.000 0.272 215 S C -0.580 173.918 174.600 -0.170 0.000 1.149 215 S CA -0.627 57.447 58.200 -0.210 0.000 0.888 215 S CB 1.320 64.395 63.200 -0.209 0.000 1.110 215 S HN 0.861 nan 8.310 nan 0.000 0.463 216 W N 4.649 125.734 121.300 -0.358 0.000 2.702 216 W HA 0.382 5.041 4.660 -0.003 0.000 0.369 216 W C -0.776 175.493 176.519 -0.416 0.000 0.987 216 W CA -0.495 56.622 57.345 -0.379 0.000 1.702 216 W CB -0.482 28.689 29.460 -0.482 0.000 1.138 216 W HN 0.295 nan 8.180 nan 0.000 0.552 217 L N 4.939 125.736 121.223 -0.710 0.000 2.490 217 L HA 0.140 4.478 4.340 -0.003 0.000 0.274 217 L C -1.460 175.124 176.870 -0.478 0.000 1.201 217 L CA -1.490 52.965 54.840 -0.641 0.000 0.869 217 L CB -0.108 41.579 42.059 -0.621 0.000 1.123 217 L HN -0.430 nan 8.230 nan 0.000 0.484 218 P HA -0.075 nan 4.420 nan 0.000 0.265 218 P C 0.463 177.328 177.300 -0.726 0.000 1.193 218 P CA 0.325 62.896 63.100 -0.880 0.000 0.765 218 P CB 0.382 31.173 31.700 -1.514 0.000 0.823 219 F N 1.138 120.676 119.950 -0.688 0.000 2.365 219 F HA -0.163 4.362 4.527 -0.002 0.000 0.300 219 F C 1.949 177.484 175.800 -0.441 0.000 1.090 219 F CA 0.298 57.920 58.000 -0.631 0.000 1.408 219 F CB -0.508 37.874 39.000 -1.030 0.000 1.060 219 F HN 0.363 nan 8.300 nan 0.000 0.534 220 Y N -1.653 118.590 120.300 -0.095 0.000 2.477 220 Y HA 0.272 4.821 4.550 -0.003 0.000 0.303 220 Y C 0.021 176.014 175.900 0.154 0.000 1.202 220 Y CA -0.518 57.611 58.100 0.048 0.000 1.282 220 Y CB -1.713 36.794 38.460 0.079 0.000 1.071 220 Y HN 0.051 nan 8.280 nan 0.000 0.510 221 H N 0.894 119.892 119.070 -0.121 0.000 2.616 221 H HA 0.208 4.762 4.556 -0.003 0.000 0.353 221 H C -0.226 175.085 175.328 -0.027 0.000 1.170 221 H CA -1.113 54.910 56.048 -0.042 0.000 1.212 221 H CB 1.292 30.966 29.762 -0.145 0.000 1.653 221 H HN 0.272 nan 8.280 nan 0.000 0.537 225 L N 1.632 122.811 121.223 -0.074 0.000 2.049 225 L HA 0.329 4.668 4.340 -0.003 0.000 0.203 225 L C 2.738 179.519 176.870 -0.149 0.000 1.074 225 L CA 1.963 56.672 54.840 -0.218 0.000 0.749 225 L CB -0.446 41.412 42.059 -0.334 0.000 0.907 225 L HN 0.063 nan 8.230 nan 0.000 0.439 226 V N 0.036 119.936 119.914 -0.023 0.000 2.307 226 V HA -0.272 3.846 4.120 -0.003 0.000 0.245 226 V C 2.433 178.596 176.094 0.114 0.000 1.045 226 V CA 2.311 64.658 62.300 0.078 0.000 1.024 226 V CB -0.480 31.433 31.823 0.149 0.000 0.651 226 V HN 0.413 nan 8.190 nan 0.000 0.449 227 I N 0.484 121.115 120.570 0.103 0.000 2.500 227 I HA -0.031 4.138 4.170 -0.003 0.000 0.252 227 I C 2.360 178.524 176.117 0.079 0.000 1.142 227 I CA 1.402 62.786 61.300 0.140 0.000 1.451 227 I CB -0.540 37.535 38.000 0.125 0.000 1.093 227 I HN 0.390 nan 8.210 nan 0.000 0.430 228 G N 0.234 109.048 108.800 0.023 0.000 2.595 228 G HA2 0.122 4.080 3.960 -0.003 0.000 0.213 228 G HA3 0.122 4.080 3.960 -0.003 0.000 0.213 228 G C 1.533 176.448 174.900 0.025 0.000 1.141 228 G CA 0.221 45.334 45.100 0.022 0.000 0.806 228 G HN 0.261 nan 8.290 nan 0.000 0.530 229 I N -0.634 119.920 120.570 -0.027 0.000 3.673 229 I HA 0.049 4.218 4.170 -0.003 0.000 0.281 229 I C 2.296 178.479 176.117 0.110 0.000 1.182 229 I CA 0.050 61.376 61.300 0.044 0.000 1.391 229 I CB 0.253 38.086 38.000 -0.278 0.000 1.383 229 I HN 0.080 nan 8.210 nan 0.000 0.456 230 C N 1.257 120.579 119.300 0.038 0.000 2.489 230 C HA -0.019 4.439 4.460 -0.003 0.000 0.279 230 C C 3.142 178.122 174.990 -0.018 0.000 1.266 230 C CA 1.068 60.122 59.018 0.061 0.000 1.707 230 C CB -1.082 26.717 27.740 0.099 0.000 2.059 230 C HN 0.568 nan 8.230 nan 0.000 0.481 231 A N 2.328 125.192 122.820 0.074 0.000 1.883 231 A HA -0.128 4.191 4.320 -0.003 0.000 0.217 231 A C 0.516 178.002 177.584 -0.164 0.000 1.186 231 A CA 2.318 54.447 52.037 0.154 0.000 0.624 231 A CB -1.938 17.367 19.000 0.509 0.000 0.822 231 A HN 0.549 nan 8.150 nan 0.000 0.444 232 P HA -0.125 nan 4.420 nan 0.000 0.218 232 P C 1.568 178.659 177.300 -0.348 0.000 1.149 232 P CA 1.044 63.753 63.100 -0.650 0.000 0.817 232 P CB -0.162 31.347 31.700 -0.319 0.000 0.785 233 I N -0.527 120.017 120.570 -0.043 0.000 2.202 233 I HA -0.190 3.978 4.170 -0.003 0.000 0.242 233 I C 2.608 178.565 176.117 -0.267 0.000 1.091 233 I CA 1.229 62.558 61.300 0.049 0.000 1.368 233 I CB -0.611 37.485 38.000 0.160 0.000 1.058 233 I HN -0.163 nan 8.210 nan 0.000 0.410 234 L N 0.248 121.210 121.223 -0.435 0.000 2.201 234 L HA -0.088 4.251 4.340 -0.003 0.000 0.212 234 L C 2.378 178.871 176.870 -0.628 0.000 1.105 234 L CA 1.257 55.693 54.840 -0.673 0.000 0.775 234 L CB -0.791 40.543 42.059 -1.208 0.000 0.913 234 L HN 0.323 nan 8.230 nan 0.000 0.440 235 G N -1.525 106.965 108.800 -0.518 0.000 2.744 235 G HA2 0.216 4.175 3.960 -0.003 0.000 0.211 235 G HA3 0.216 4.175 3.960 -0.003 0.000 0.211 235 G C 1.263 176.045 174.900 -0.196 0.000 1.146 235 G CA 0.511 45.561 45.100 -0.082 0.000 0.787 235 G HN 0.457 nan 8.290 nan 0.000 0.534 236 G N -0.872 107.681 108.800 -0.412 0.000 2.143 236 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.248 236 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.248 236 G C 0.189 175.012 174.900 -0.128 0.000 0.991 236 G CA 0.683 45.510 45.100 -0.456 0.000 0.689 236 G HN 1.109 nan 8.290 nan 0.000 0.522 237 Y N -0.977 119.413 120.300 0.149 0.000 2.534 237 Y HA 0.855 5.404 4.550 -0.002 0.000 0.329 237 Y C -2.120 173.936 175.900 0.261 0.000 1.154 237 Y CA -3.517 54.711 58.100 0.213 0.000 1.192 237 Y CB 0.699 39.239 38.460 0.133 0.000 1.275 237 Y HN 0.066 nan 8.280 nan 0.000 0.491 238 P HA 0.379 nan 4.420 nan 0.000 0.274 238 P C -1.199 175.994 177.300 -0.177 0.000 1.231 238 P CA -0.078 63.000 63.100 -0.035 0.000 0.790 238 P CB 1.513 33.163 31.700 -0.083 0.000 0.951 239 A N 2.454 124.994 122.820 -0.467 0.000 2.371 239 A HA 0.560 4.879 4.320 -0.003 0.000 0.311 239 A C -0.945 176.430 177.584 -0.348 0.000 1.068 239 A CA -0.689 51.073 52.037 -0.458 0.000 0.744 239 A CB 1.386 19.985 19.000 -0.670 0.000 1.239 239 A HN 0.303 nan 8.150 nan 0.000 0.435 240 V N 3.947 123.711 119.914 -0.250 0.000 2.334 240 V HA 0.448 4.567 4.120 -0.003 0.000 0.281 240 V C -0.401 175.675 176.094 -0.030 0.000 1.016 240 V CA -0.064 62.163 62.300 -0.121 0.000 0.832 240 V CB 0.709 32.470 31.823 -0.102 0.000 0.999 240 V HN 0.761 nan 8.190 nan 0.000 0.439 241 L N 4.042 125.291 121.223 0.044 0.000 2.319 241 L HA 0.874 5.213 4.340 -0.003 0.000 0.267 241 L C 0.087 176.875 176.870 -0.137 0.000 1.011 241 L CA -0.238 54.663 54.840 0.101 0.000 0.818 241 L CB 2.376 44.670 42.059 0.392 0.000 1.316 241 L HN 0.617 nan 8.230 nan 0.000 0.432 242 T N -0.754 113.724 114.554 -0.127 0.000 2.681 242 T HA 0.513 4.862 4.350 -0.003 0.000 0.296 242 T C -1.099 173.583 174.700 -0.030 0.000 1.157 242 T CA -0.351 61.523 62.100 -0.376 0.000 1.025 242 T CB 1.715 70.534 68.868 -0.081 0.000 1.441 242 T HN 0.744 nan 8.240 nan 0.000 0.504 243 S N 1.385 117.111 115.700 0.043 0.000 2.608 243 S HA 0.539 5.007 4.470 -0.003 0.000 0.291 243 S C -1.848 172.802 174.600 0.083 0.000 1.146 243 S CA -1.170 57.085 58.200 0.092 0.000 1.043 243 S CB 1.521 64.823 63.200 0.171 0.000 1.037 243 S HN 0.611 nan 8.310 nan 0.000 0.520 244 P HA -0.073 nan 4.420 nan 0.000 0.218 244 P C 1.466 178.800 177.300 0.056 0.000 1.149 244 P CA 0.660 63.863 63.100 0.173 0.000 0.817 244 P CB -0.129 31.678 31.700 0.178 0.000 0.785 245 V N 0.556 120.490 119.914 0.032 0.000 2.358 245 V HA -0.174 3.944 4.120 -0.003 0.000 0.246 245 V C 2.678 178.724 176.094 -0.080 0.000 1.047 245 V CA 2.263 64.556 62.300 -0.011 0.000 1.035 245 V CB -1.396 30.440 31.823 0.023 0.000 0.658 245 V HN 0.170 nan 8.190 nan 0.000 0.452 246 S N -0.144 115.514 115.700 -0.069 0.000 2.383 246 S HA -0.160 4.309 4.470 -0.003 0.000 0.227 246 S C 1.763 176.164 174.600 -0.332 0.000 1.026 246 S CA 1.584 59.667 58.200 -0.194 0.000 0.981 246 S CB -0.421 62.716 63.200 -0.104 0.000 0.818 246 S HN 0.616 nan 8.310 nan 0.000 0.472 247 F N 2.385 122.065 119.950 -0.449 0.000 2.102 247 F HA -0.003 4.522 4.527 -0.003 0.000 0.298 247 F C 1.888 177.373 175.800 -0.526 0.000 1.105 247 F CA 0.993 58.596 58.000 -0.662 0.000 1.239 247 F CB -0.579 37.691 39.000 -1.217 0.000 0.991 247 F HN 0.113 nan 8.300 nan 0.000 0.474 248 L N 0.173 121.049 121.223 -0.577 0.000 2.042 248 L HA -0.270 4.069 4.340 -0.003 0.000 0.210 248 L C 2.561 179.188 176.870 -0.405 0.000 1.076 248 L CA 2.007 56.538 54.840 -0.516 0.000 0.749 248 L CB -0.679 41.239 42.059 -0.235 0.000 0.893 248 L HN 0.354 nan 8.230 nan 0.000 0.432 249 Q N 0.078 119.692 119.800 -0.311 0.000 2.061 249 Q HA -0.225 4.114 4.340 -0.003 0.000 0.204 249 Q C 0.902 176.741 176.000 -0.269 0.000 0.984 249 Q CA 1.504 57.171 55.803 -0.227 0.000 0.846 249 Q CB 0.243 28.853 28.738 -0.212 0.000 0.902 249 Q HN 0.284 nan 8.270 nan 0.000 0.421 250 R N -0.855 119.385 120.500 -0.433 0.000 2.984 250 R HA 0.181 4.519 4.340 -0.003 0.000 0.252 250 R C -2.479 173.539 176.300 -0.469 0.000 1.842 250 R CA -1.401 54.462 56.100 -0.395 0.000 1.389 250 R CB 1.062 31.080 30.300 -0.470 0.000 1.454 250 R HN 0.024 nan 8.270 nan 0.000 0.578 251 P HA -0.220 nan 4.420 nan 0.000 0.218 251 P C 1.046 178.259 177.300 -0.145 0.000 1.150 251 P CA 1.773 64.538 63.100 -0.558 0.000 0.841 251 P CB 0.304 31.702 31.700 -0.503 0.000 0.784 252 A N -0.504 122.191 122.820 -0.209 0.000 2.084 252 A HA -0.266 4.052 4.320 -0.003 0.000 0.221 252 A C 2.191 179.447 177.584 -0.548 0.000 1.161 252 A CA 1.582 53.433 52.037 -0.310 0.000 0.653 252 A CB -1.050 17.738 19.000 -0.353 0.000 0.802 252 A HN 0.130 nan 8.150 nan 0.000 0.457 253 R N -2.170 118.079 120.500 -0.418 0.000 2.105 253 R HA -0.152 4.187 4.340 -0.003 0.000 0.239 253 R C 1.108 177.412 176.300 0.007 0.000 1.135 253 R CA 0.991 56.907 56.100 -0.306 0.000 0.967 253 R CB -0.245 29.779 30.300 -0.459 0.000 0.861 253 R HN 0.724 nan 8.270 nan 0.000 0.442 260 S N -0.803 114.636 115.700 -0.435 0.000 2.903 260 S HA 0.558 5.026 4.470 -0.003 0.000 0.314 260 S C 0.388 174.712 174.600 -0.461 0.000 1.177 260 S CA 0.224 58.154 58.200 -0.449 0.000 0.859 260 S CB 0.876 63.755 63.200 -0.535 0.000 1.265 260 S HN 0.273 nan 8.310 nan 0.000 0.584 261 D N 1.017 121.231 120.400 -0.310 0.000 2.103 261 D HA 0.003 4.641 4.640 -0.003 0.000 0.190 261 D C 0.901 177.152 176.300 -0.082 0.000 0.997 261 D CA 1.787 55.711 54.000 -0.127 0.000 0.833 261 D CB -0.715 40.099 40.800 0.024 0.000 0.961 261 D HN 0.472 nan 8.370 nan 0.000 0.447 262 F N 0.119 120.101 119.950 0.054 0.000 2.490 262 F HA 0.345 4.870 4.527 -0.002 0.000 0.336 262 F C 0.301 176.162 175.800 0.101 0.000 1.178 262 F CA -0.811 57.262 58.000 0.122 0.000 1.301 262 F CB -0.093 38.967 39.000 0.100 0.000 1.175 262 F HN -0.137 nan 8.300 nan 0.000 0.593 263 H N 1.386 120.654 119.070 0.328 0.000 2.782 263 H HA 0.575 5.129 4.556 -0.002 0.000 0.285 263 H C 0.053 175.637 175.328 0.426 0.000 1.093 263 H CA -0.065 56.130 56.048 0.245 0.000 1.410 263 H CB 0.376 30.239 29.762 0.169 0.000 1.439 263 H HN 0.928 nan 8.280 nan 0.000 0.469 264 A N 3.988 127.081 122.820 0.454 0.000 2.302 264 A HA 0.622 4.941 4.320 -0.003 0.000 0.285 264 A C -0.636 177.202 177.584 0.424 0.000 1.105 264 A CA -0.591 51.729 52.037 0.473 0.000 0.816 264 A CB 0.094 19.344 19.000 0.416 0.000 1.067 264 A HN 0.698 nan 8.150 nan 0.000 0.489 265 F N 0.004 120.027 119.950 0.121 0.000 2.581 265 F HA 0.799 5.324 4.527 -0.003 0.000 0.311 265 F C -0.278 175.583 175.800 0.101 0.000 1.113 265 F CA -0.512 57.542 58.000 0.091 0.000 0.935 265 F CB 1.341 40.306 39.000 -0.059 0.000 1.232 265 F HN 0.587 nan 8.300 nan 0.000 0.445 266 S N 1.944 117.800 115.700 0.261 0.000 2.911 266 S HA 0.970 5.438 4.470 -0.003 0.000 0.319 266 S C -1.474 173.290 174.600 0.273 0.000 1.154 266 S CA -0.171 58.136 58.200 0.179 0.000 0.857 266 S CB 1.676 65.065 63.200 0.315 0.000 1.279 266 S HN 1.672 nan 8.310 nan 0.000 0.593 267 A N -0.086 122.800 122.820 0.110 0.000 2.594 267 A HA 0.911 5.229 4.320 -0.003 0.000 0.296 267 A C -1.009 176.391 177.584 -0.307 0.000 1.061 267 A CA 0.008 52.061 52.037 0.026 0.000 0.689 267 A CB 0.817 19.838 19.000 0.034 0.000 1.280 267 A HN 1.877 nan 8.150 nan 0.000 0.406 268 A N 1.200 123.859 122.820 -0.267 0.000 2.586 268 A HA 0.893 5.211 4.320 -0.003 0.000 0.291 268 A C -3.383 174.023 177.584 -0.297 0.000 1.062 268 A CA -1.133 50.531 52.037 -0.622 0.000 0.666 268 A CB 0.817 19.183 19.000 -1.056 0.000 1.281 268 A HN 0.525 nan 8.150 nan 0.000 0.421 269 P HA 0.251 nan 4.420 nan 0.000 0.273 269 P C 0.642 177.865 177.300 -0.130 0.000 1.250 269 P CA -0.161 62.758 63.100 -0.302 0.000 0.793 269 P CB 0.602 31.959 31.700 -0.570 0.000 1.011 270 N N 0.621 119.364 118.700 0.071 0.000 2.166 270 N HA -0.187 4.551 4.740 -0.003 0.000 0.186 270 N C 1.416 177.102 175.510 0.295 0.000 1.019 270 N CA 1.285 54.483 53.050 0.248 0.000 0.856 270 N CB -0.666 37.932 38.487 0.184 0.000 0.993 270 N HN 0.454 nan 8.380 nan 0.000 0.426 271 F N -0.473 119.638 119.950 0.270 0.000 2.269 271 F HA 0.219 4.744 4.527 -0.003 0.000 0.301 271 F C 2.004 177.970 175.800 0.277 0.000 1.082 271 F CA 0.656 58.801 58.000 0.243 0.000 1.360 271 F CB -1.042 38.067 39.000 0.182 0.000 1.041 271 F HN 0.038 nan 8.300 nan 0.000 0.512 272 A N 0.350 123.031 122.820 -0.232 0.000 2.015 272 A HA -0.013 4.305 4.320 -0.003 0.000 0.219 272 A C 1.913 179.622 177.584 0.209 0.000 1.163 272 A CA 1.186 53.236 52.037 0.021 0.000 0.646 272 A CB -1.438 17.372 19.000 -0.317 0.000 0.806 272 A HN 0.436 nan 8.150 nan 0.000 0.448 273 F N -0.251 119.842 119.950 0.238 0.000 2.206 273 F HA -0.054 4.471 4.527 -0.003 0.000 0.298 273 F C 2.379 178.457 175.800 0.464 0.000 1.090 273 F CA 1.460 59.619 58.000 0.265 0.000 1.323 273 F CB -0.222 38.747 39.000 -0.052 0.000 1.028 273 F HN 0.247 nan 8.300 nan 0.000 0.492 274 E N 0.817 121.327 120.200 0.516 0.000 2.047 274 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 274 E C 2.066 178.873 176.600 0.345 0.000 0.987 274 E CA 0.922 57.560 56.400 0.396 0.000 0.799 274 E CB -0.617 29.271 29.700 0.313 0.000 0.752 274 E HN 0.240 nan 8.360 nan 0.000 0.449 275 L N 0.384 121.811 121.223 0.339 0.000 2.012 275 L HA -0.095 4.244 4.340 -0.003 0.000 0.210 275 L C 2.204 179.209 176.870 0.226 0.000 1.073 275 L CA 2.397 57.374 54.840 0.229 0.000 0.748 275 L CB -1.020 41.165 42.059 0.210 0.000 0.891 275 L HN 0.196 nan 8.230 nan 0.000 0.431 276 A N -0.773 122.294 122.820 0.411 0.000 1.902 276 A HA -0.070 4.249 4.320 -0.003 0.000 0.217 276 A C 2.427 180.316 177.584 0.508 0.000 1.181 276 A CA 1.737 54.082 52.037 0.514 0.000 0.623 276 A CB -1.111 18.404 19.000 0.859 0.000 0.818 276 A HN 0.571 nan 8.150 nan 0.000 0.443 277 A N -0.113 123.022 122.820 0.525 0.000 1.898 277 A HA -0.130 4.189 4.320 -0.003 0.000 0.216 277 A C 2.260 179.878 177.584 0.056 0.000 1.181 277 A CA 1.429 53.597 52.037 0.218 0.000 0.620 277 A CB -0.408 18.741 19.000 0.249 0.000 0.819 277 A HN 0.551 nan 8.150 nan 0.000 0.442 278 R N -1.004 119.565 120.500 0.115 0.000 2.090 278 R HA 0.063 4.401 4.340 -0.003 0.000 0.228 278 R C 1.777 178.098 176.300 0.036 0.000 1.110 278 R CA 0.978 57.113 56.100 0.058 0.000 0.973 278 R CB -0.153 30.191 30.300 0.073 0.000 0.869 278 R HN 0.321 nan 8.270 nan 0.000 0.440 279 R N 0.400 120.928 120.500 0.046 0.000 2.359 279 R HA 0.112 4.450 4.340 -0.003 0.000 0.231 279 R C -0.163 176.146 176.300 0.015 0.000 0.913 279 R CA 0.299 56.405 56.100 0.010 0.000 1.075 279 R CB 0.791 31.067 30.300 -0.039 0.000 1.087 279 R HN 0.005 nan 8.270 nan 0.000 0.515 280 T N 1.727 116.313 114.554 0.055 0.000 2.753 280 T HA 0.124 4.473 4.350 -0.003 0.000 0.297 280 T C 0.395 175.116 174.700 0.034 0.000 0.981 280 T CA -0.307 61.834 62.100 0.068 0.000 0.956 280 T CB 1.639 70.641 68.868 0.224 0.000 0.936 280 T HN 0.180 nan 8.240 nan 0.000 0.463 281 T N 0.402 114.975 114.554 0.032 0.000 2.816 281 T HA 0.246 4.594 4.350 -0.003 0.000 0.282 281 T C 0.859 175.595 174.700 0.060 0.000 0.993 281 T CA -0.620 61.503 62.100 0.038 0.000 0.994 281 T CB 0.791 69.683 68.868 0.040 0.000 1.025 281 T HN 0.283 nan 8.240 nan 0.000 0.529 282 D N -0.016 120.449 120.400 0.108 0.000 2.218 282 D HA -0.051 4.587 4.640 -0.003 0.000 0.204 282 D C 1.641 178.027 176.300 0.143 0.000 0.976 282 D CA 0.964 55.099 54.000 0.225 0.000 0.853 282 D CB -0.057 40.885 40.800 0.236 0.000 0.939 282 D HN 0.581 nan 8.370 nan 0.000 0.481 283 D N 0.622 121.075 120.400 0.087 0.000 2.178 283 D HA -0.072 4.567 4.640 -0.003 0.000 0.202 283 D C 0.534 176.863 176.300 0.048 0.000 0.974 283 D CA 0.731 54.771 54.000 0.066 0.000 0.841 283 D CB -0.024 40.810 40.800 0.057 0.000 0.953 283 D HN 0.241 nan 8.370 nan 0.000 0.478 287 G N 1.307 110.121 108.800 0.023 0.000 2.179 287 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.260 287 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.260 287 G C 0.249 175.133 174.900 -0.026 0.000 0.977 287 G CA 0.551 45.651 45.100 0.000 0.000 0.641 287 G HN 0.942 nan 8.290 nan 0.000 0.533 288 R N 0.732 121.204 120.500 -0.048 0.000 2.404 288 R HA 0.586 4.924 4.340 -0.003 0.000 0.291 288 R C -0.939 175.354 176.300 -0.012 0.000 1.025 288 R CA -0.513 55.541 56.100 -0.077 0.000 0.991 288 R CB 1.282 31.500 30.300 -0.138 0.000 1.053 288 R HN 0.365 nan 8.270 nan 0.000 0.479 289 D N 1.915 122.294 120.400 -0.035 0.000 2.649 289 D HA 0.247 4.885 4.640 -0.003 0.000 0.249 289 D C 0.101 176.368 176.300 -0.055 0.000 1.112 289 D CA -0.536 53.461 54.000 -0.005 0.000 0.850 289 D CB 1.220 42.008 40.800 -0.021 0.000 1.399 289 D HN 0.400 nan 8.370 nan 0.000 0.503 290 L N 2.935 124.144 121.223 -0.023 0.000 2.728 290 L HA 0.359 4.698 4.340 -0.003 0.000 0.238 290 L C 2.051 178.889 176.870 -0.052 0.000 1.143 290 L CA -0.167 54.631 54.840 -0.070 0.000 0.937 290 L CB 0.653 42.665 42.059 -0.078 0.000 1.225 290 L HN 0.600 nan 8.230 nan 0.000 0.507 291 G N -0.148 108.629 108.800 -0.040 0.000 2.776 291 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.209 291 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.209 291 G C 1.128 175.987 174.900 -0.068 0.000 1.145 291 G CA 0.198 45.280 45.100 -0.030 0.000 0.791 291 G HN 0.271 nan 8.290 nan 0.000 0.530 292 N N 0.099 118.709 118.700 -0.150 0.000 2.280 292 N HA 0.151 4.889 4.740 -0.003 0.000 0.192 292 N C 0.755 176.167 175.510 -0.163 0.000 1.109 292 N CA -0.198 52.666 53.050 -0.311 0.000 0.855 292 N CB 0.602 38.770 38.487 -0.532 0.000 0.974 292 N HN 0.280 nan 8.380 nan 0.000 0.482 293 I N 1.268 121.811 120.570 -0.045 0.000 2.752 293 I HA -0.104 4.065 4.170 -0.003 0.000 0.287 293 I C 1.578 177.782 176.117 0.145 0.000 1.188 293 I CA 0.114 61.449 61.300 0.058 0.000 1.427 293 I CB 0.931 38.953 38.000 0.036 0.000 1.365 293 I HN -0.062 nan 8.210 nan 0.000 0.585 294 L N 3.921 125.282 121.223 0.230 0.000 2.276 294 L HA 0.169 4.508 4.340 -0.003 0.000 0.194 294 L C 0.414 177.400 176.870 0.193 0.000 1.099 294 L CA 1.004 55.986 54.840 0.236 0.000 0.800 294 L CB -0.014 42.221 42.059 0.293 0.000 0.994 294 L HN 0.623 nan 8.230 nan 0.000 0.475 295 T N 0.114 114.829 114.554 0.268 0.000 2.923 295 T HA 0.532 4.881 4.350 -0.003 0.000 0.311 295 T C -0.786 174.114 174.700 0.334 0.000 1.183 295 T CA -0.325 61.921 62.100 0.244 0.000 1.020 295 T CB 2.621 71.617 68.868 0.212 0.000 1.165 295 T HN -0.079 nan 8.240 nan 0.000 0.482 296 I N 2.930 123.637 120.570 0.228 0.000 2.448 296 I HA 0.339 4.508 4.170 -0.003 0.000 0.281 296 I C -0.492 175.744 176.117 0.197 0.000 1.027 296 I CA -0.705 60.759 61.300 0.273 0.000 1.111 296 I CB 1.290 39.460 38.000 0.282 0.000 1.236 296 I HN 0.351 nan 8.210 nan 0.000 0.452 297 L N 4.374 125.692 121.223 0.160 0.000 2.380 297 L HA 0.256 4.594 4.340 -0.003 0.000 0.273 297 L C 0.629 177.602 176.870 0.172 0.000 1.138 297 L CA 0.104 54.971 54.840 0.045 0.000 0.832 297 L CB 1.317 43.342 42.059 -0.056 0.000 1.124 297 L HN 0.538 nan 8.230 nan 0.000 0.454 298 S N 1.965 117.721 115.700 0.094 0.000 2.433 298 S HA 0.496 4.965 4.470 -0.003 0.000 0.310 298 S C 0.367 175.029 174.600 0.102 0.000 1.097 298 S CA -0.530 57.740 58.200 0.117 0.000 1.103 298 S CB 0.958 64.031 63.200 -0.212 0.000 0.992 298 S HN 0.844 nan 8.310 nan 0.000 0.469 299 G N 3.992 112.861 108.800 0.116 0.000 2.884 299 G HA2 -0.144 3.815 3.960 -0.003 0.000 0.247 299 G HA3 -0.144 3.815 3.960 -0.003 0.000 0.247 299 G C 0.762 175.699 174.900 0.060 0.000 0.585 299 G CA 0.180 45.309 45.100 0.048 0.000 1.101 299 G HN 0.862 nan 8.290 nan 0.000 0.283 300 S N 0.840 116.555 115.700 0.024 0.000 2.603 300 S HA 0.083 4.552 4.470 -0.003 0.000 0.229 300 S C 0.769 175.399 174.600 0.051 0.000 0.972 300 S CA 1.186 59.391 58.200 0.008 0.000 0.935 300 S CB 0.015 63.161 63.200 -0.090 0.000 0.769 300 S HN 0.758 nan 8.310 nan 0.000 0.536 301 E N 0.320 120.564 120.200 0.072 0.000 2.321 301 E HA 0.395 4.743 4.350 -0.003 0.000 0.278 301 E C -0.578 176.091 176.600 0.115 0.000 0.902 301 E CA -0.666 55.791 56.400 0.095 0.000 0.758 301 E CB 0.723 30.466 29.700 0.071 0.000 1.213 301 E HN 0.031 nan 8.360 nan 0.000 0.426 302 R N 0.624 121.194 120.500 0.117 0.000 3.951 302 R HA -0.141 4.197 4.340 -0.003 0.000 0.352 302 R C -0.241 176.135 176.300 0.125 0.000 1.178 302 R CA 0.684 56.858 56.100 0.123 0.000 0.949 302 R CB -2.357 28.028 30.300 0.141 0.000 1.452 302 R HN 0.285 nan 8.270 nan 0.000 0.540 303 V N 1.712 121.699 119.914 0.121 0.000 2.673 303 V HA -0.058 4.061 4.120 -0.003 0.000 0.303 303 V C 0.881 177.027 176.094 0.087 0.000 1.046 303 V CA 0.919 63.277 62.300 0.097 0.000 1.126 303 V CB 1.102 32.988 31.823 0.105 0.000 0.934 303 V HN 0.171 nan 8.190 nan 0.000 0.487 304 Q N 2.554 122.389 119.800 0.058 0.000 2.337 304 Q HA 0.571 4.910 4.340 -0.003 0.000 0.270 304 Q C 0.706 176.718 176.000 0.021 0.000 1.043 304 Q CA -0.295 55.544 55.803 0.059 0.000 0.794 304 Q CB 2.029 30.816 28.738 0.082 0.000 1.281 304 Q HN 0.784 nan 8.270 nan 0.000 0.446 305 A N 2.095 124.930 122.820 0.025 0.000 1.972 305 A HA -0.149 4.170 4.320 -0.003 0.000 0.219 305 A C 1.949 179.546 177.584 0.022 0.000 1.169 305 A CA 1.988 54.027 52.037 0.004 0.000 0.635 305 A CB -0.532 18.478 19.000 0.017 0.000 0.810 305 A HN 0.849 nan 8.150 nan 0.000 0.446 306 A N -0.881 121.966 122.820 0.045 0.000 1.858 306 A HA -0.122 4.197 4.320 -0.003 0.000 0.216 306 A C 2.326 179.956 177.584 0.078 0.000 1.190 306 A CA 2.374 54.447 52.037 0.060 0.000 0.617 306 A CB -1.404 17.637 19.000 0.068 0.000 0.827 306 A HN 0.404 nan 8.150 nan 0.000 0.443 307 T N 0.440 115.045 114.554 0.085 0.000 2.720 307 T HA -0.131 4.218 4.350 -0.003 0.000 0.268 307 T C 1.800 176.568 174.700 0.114 0.000 1.037 307 T CA 1.609 63.785 62.100 0.125 0.000 1.144 307 T CB -0.478 68.473 68.868 0.138 0.000 0.864 307 T HN 0.421 nan 8.240 nan 0.000 0.444 308 I N 0.729 121.291 120.570 -0.014 0.000 2.113 308 I HA -0.191 3.977 4.170 -0.003 0.000 0.238 308 I C 2.617 178.793 176.117 0.100 0.000 1.070 308 I CA 1.299 62.544 61.300 -0.091 0.000 1.332 308 I CB -0.393 37.495 38.000 -0.185 0.000 1.044 308 I HN 0.135 nan 8.210 nan 0.000 0.402 309 K N 1.572 122.017 120.400 0.074 0.000 2.074 309 K HA -0.241 4.078 4.320 -0.003 0.000 0.209 309 K C 2.185 178.863 176.600 0.131 0.000 1.048 309 K CA 1.665 58.007 56.287 0.092 0.000 0.926 309 K CB -0.377 32.157 32.500 0.057 0.000 0.713 309 K HN 0.139 nan 8.250 nan 0.000 0.444 310 R N -1.047 119.541 120.500 0.147 0.000 2.148 310 R HA -0.109 4.229 4.340 -0.003 0.000 0.227 310 R C 2.126 178.553 176.300 0.212 0.000 1.103 310 R CA 1.319 57.508 56.100 0.148 0.000 0.983 310 R CB -0.381 30.005 30.300 0.144 0.000 0.874 310 R HN 0.330 nan 8.270 nan 0.000 0.451 311 F N 0.738 120.787 119.950 0.165 0.000 2.128 311 F HA 0.046 4.572 4.527 -0.002 0.000 0.295 311 F C 2.119 178.101 175.800 0.303 0.000 1.100 311 F CA 1.369 59.548 58.000 0.298 0.000 1.260 311 F CB -0.456 38.799 39.000 0.425 0.000 1.009 311 F HN 0.075 nan 8.300 nan 0.000 0.476 312 A N 0.194 123.233 122.820 0.365 0.000 1.908 312 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 312 A C 1.996 179.633 177.584 0.087 0.000 1.181 312 A CA 2.106 54.270 52.037 0.211 0.000 0.627 312 A CB -1.095 18.020 19.000 0.192 0.000 0.818 312 A HN 0.466 nan 8.150 nan 0.000 0.445 313 D N -0.373 120.064 120.400 0.062 0.000 2.092 313 D HA -0.184 4.454 4.640 -0.003 0.000 0.193 313 D C 2.142 178.404 176.300 -0.064 0.000 0.994 313 D CA 1.927 55.930 54.000 0.005 0.000 0.828 313 D CB -0.358 40.448 40.800 0.010 0.000 0.963 313 D HN 0.585 nan 8.370 nan 0.000 0.450 314 R N 0.293 120.709 120.500 -0.140 0.000 2.152 314 R HA -0.080 4.259 4.340 -0.003 0.000 0.232 314 R C 1.633 177.710 176.300 -0.372 0.000 1.117 314 R CA 1.265 57.186 56.100 -0.299 0.000 0.981 314 R CB -1.026 29.008 30.300 -0.443 0.000 0.870 314 R HN 0.149 nan 8.270 nan 0.000 0.451 315 F N 0.110 119.993 119.950 -0.111 0.000 2.749 315 F HA 0.491 5.017 4.527 -0.001 0.000 0.300 315 F C 2.159 177.941 175.800 -0.029 0.000 1.103 315 F CA -0.040 57.933 58.000 -0.046 0.000 1.342 315 F CB -0.047 38.795 39.000 -0.264 0.000 1.098 315 F HN 0.188 nan 8.300 nan 0.000 0.586 316 A N 0.548 123.410 122.820 0.068 0.000 1.948 316 A HA -0.264 4.054 4.320 -0.003 0.000 0.220 316 A C 2.386 179.943 177.584 -0.046 0.000 1.177 316 A CA 1.879 53.928 52.037 0.021 0.000 0.636 316 A CB -0.801 18.193 19.000 -0.010 0.000 0.815 316 A HN 0.341 nan 8.150 nan 0.000 0.449 317 R N -1.558 118.846 120.500 -0.161 0.000 2.133 317 R HA -0.181 4.158 4.340 -0.003 0.000 0.247 317 R C 0.244 176.220 176.300 -0.540 0.000 1.151 317 R CA 1.823 57.674 56.100 -0.415 0.000 0.971 317 R CB -0.293 29.614 30.300 -0.655 0.000 0.866 317 R HN 0.495 nan 8.270 nan 0.000 0.447 318 F N 0.160 120.138 119.950 0.046 0.000 2.819 318 F HA 0.272 4.798 4.527 -0.001 0.000 0.294 318 F C 0.409 176.215 175.800 0.011 0.000 1.166 318 F CA -0.146 57.877 58.000 0.039 0.000 1.374 318 F CB -0.411 38.636 39.000 0.079 0.000 0.956 318 F HN 0.151 nan 8.300 nan 0.000 0.509 319 N N 0.771 119.522 118.700 0.085 0.000 2.818 319 N HA -0.227 4.512 4.740 -0.003 0.000 0.250 319 N C -0.377 175.165 175.510 0.054 0.000 1.108 319 N CA -0.203 52.879 53.050 0.052 0.000 0.745 319 N CB -0.678 37.835 38.487 0.042 0.000 1.104 319 N HN 0.222 nan 8.380 nan 0.000 0.557 320 L N 2.012 123.280 121.223 0.076 0.000 2.313 320 L HA 0.247 4.586 4.340 -0.003 0.000 0.282 320 L C -0.038 176.870 176.870 0.063 0.000 1.092 320 L CA 0.195 55.071 54.840 0.060 0.000 0.831 320 L CB 1.070 43.169 42.059 0.066 0.000 1.159 320 L HN 0.030 nan 8.230 nan 0.000 0.442 321 Q N 4.099 123.934 119.800 0.059 0.000 2.295 321 Q HA 0.034 4.373 4.340 -0.003 0.000 0.259 321 Q C 0.742 176.789 176.000 0.078 0.000 0.976 321 Q CA 0.165 56.002 55.803 0.058 0.000 0.923 321 Q CB 1.263 30.032 28.738 0.051 0.000 1.185 321 Q HN 0.804 nan 8.270 nan 0.000 0.410 322 E N 3.588 123.832 120.200 0.073 0.000 2.267 322 E HA -0.226 4.123 4.350 -0.003 0.000 0.197 322 E C 1.171 177.810 176.600 0.066 0.000 0.998 322 E CA 1.010 57.461 56.400 0.085 0.000 0.830 322 E CB 0.304 30.043 29.700 0.065 0.000 0.751 322 E HN 0.526 nan 8.360 nan 0.000 0.491 323 R N 0.362 120.891 120.500 0.048 0.000 2.316 323 R HA -0.036 4.303 4.340 -0.003 0.000 0.202 323 R C 2.035 178.357 176.300 0.036 0.000 1.029 323 R CA 1.043 57.161 56.100 0.031 0.000 1.018 323 R CB -0.468 29.846 30.300 0.023 0.000 0.888 323 R HN 0.182 nan 8.270 nan 0.000 0.471 324 V N -1.176 118.777 119.914 0.064 0.000 3.129 324 V HA 0.162 4.281 4.120 -0.003 0.000 0.259 324 V C 0.933 177.074 176.094 0.078 0.000 1.116 324 V CA 0.208 62.554 62.300 0.078 0.000 1.127 324 V CB -0.360 31.526 31.823 0.106 0.000 0.742 324 V HN 0.086 nan 8.190 nan 0.000 0.474 325 I N 2.680 123.294 120.570 0.073 0.000 2.322 325 I HA 0.468 4.636 4.170 -0.003 0.000 0.292 325 I C 0.357 176.450 176.117 -0.040 0.000 1.060 325 I CA 0.290 61.610 61.300 0.034 0.000 1.309 325 I CB -0.093 37.918 38.000 0.017 0.000 1.415 325 I HN 0.347 nan 8.210 nan 0.000 0.492 326 R N 6.921 127.388 120.500 -0.054 0.000 2.561 326 R HA 0.482 4.821 4.340 -0.003 0.000 0.297 326 R C -2.613 173.641 176.300 -0.078 0.000 0.969 326 R CA -1.736 54.312 56.100 -0.087 0.000 0.879 326 R CB 2.569 32.812 30.300 -0.095 0.000 1.178 326 R HN 0.245 nan 8.270 nan 0.000 0.445 327 P HA 0.043 nan 4.420 nan 0.000 0.271 327 P C -0.945 176.462 177.300 0.178 0.000 1.216 327 P CA -0.055 63.053 63.100 0.013 0.000 0.776 327 P CB 1.178 32.825 31.700 -0.088 0.000 0.881 328 S N 2.550 118.397 115.700 0.244 0.000 2.548 328 S HA 0.638 5.106 4.470 -0.003 0.000 0.286 328 S C -1.875 172.832 174.600 0.178 0.000 1.098 328 S CA -0.571 57.773 58.200 0.240 0.000 0.930 328 S CB 0.602 63.894 63.200 0.153 0.000 1.070 328 S HN 0.336 nan 8.310 nan 0.000 0.480 329 Y N 2.440 122.650 120.300 -0.149 0.000 2.446 329 Y HA 0.779 5.327 4.550 -0.003 0.000 0.345 329 Y C -0.004 175.748 175.900 -0.247 0.000 0.984 329 Y CA 0.302 58.220 58.100 -0.304 0.000 1.058 329 Y CB 1.599 39.678 38.460 -0.636 0.000 1.220 329 Y HN 1.116 nan 8.280 nan 0.000 0.455 330 G N 4.221 112.398 108.800 -1.039 0.000 2.322 330 G HA2 0.501 4.459 3.960 -0.003 0.000 0.295 330 G HA3 0.501 4.459 3.960 -0.003 0.000 0.295 330 G C -2.356 172.215 174.900 -0.548 0.000 1.369 330 G CA -0.456 44.152 45.100 -0.819 0.000 0.821 330 G HN 1.202 nan 8.290 nan 0.000 0.536 331 L N -3.293 117.728 121.223 -0.336 0.000 2.568 331 L HA 0.855 5.193 4.340 -0.003 0.000 0.257 331 L C 1.115 177.938 176.870 -0.078 0.000 1.024 331 L CA -0.504 54.228 54.840 -0.179 0.000 0.854 331 L CB 1.241 43.199 42.059 -0.167 0.000 1.460 331 L HN 1.227 nan 8.230 nan 0.000 0.409 332 A N 0.016 122.829 122.820 -0.012 0.000 1.933 332 A HA -0.107 4.212 4.320 -0.003 0.000 0.218 332 A C 1.682 179.310 177.584 0.073 0.000 1.175 332 A CA 1.891 53.958 52.037 0.050 0.000 0.628 332 A CB -0.715 18.339 19.000 0.090 0.000 0.814 332 A HN 0.960 nan 8.150 nan 0.000 0.444 333 E N -0.160 120.083 120.200 0.072 0.000 2.267 333 E HA -0.035 4.314 4.350 -0.003 0.000 0.197 333 E C 1.302 177.968 176.600 0.110 0.000 0.998 333 E CA 1.128 57.606 56.400 0.130 0.000 0.830 333 E CB -0.244 29.403 29.700 -0.088 0.000 0.751 333 E HN 0.573 nan 8.360 nan 0.000 0.491 334 A N -0.585 122.247 122.820 0.019 0.000 2.713 334 A HA 0.373 4.691 4.320 -0.003 0.000 0.296 334 A C 0.650 178.246 177.584 0.021 0.000 1.255 334 A CA 0.385 52.424 52.037 0.003 0.000 0.955 334 A CB -0.228 18.739 19.000 -0.055 0.000 1.149 334 A HN 0.099 nan 8.150 nan 0.000 0.538 335 T N -2.061 112.519 114.554 0.044 0.000 13.429 335 T HA -0.303 4.045 4.350 -0.003 0.000 0.419 335 T C 1.162 175.913 174.700 0.086 0.000 1.442 335 T CA 2.445 64.591 62.100 0.076 0.000 2.357 335 T CB -1.260 67.665 68.868 0.095 0.000 2.797 335 T HN 1.323 nan 8.240 nan 0.000 0.566 336 V N -1.998 117.961 119.914 0.076 0.000 3.601 336 V HA 0.361 4.479 4.120 -0.003 0.000 0.188 336 V C -0.967 175.156 176.094 0.049 0.000 1.532 336 V CA 0.528 62.865 62.300 0.063 0.000 1.069 336 V CB 0.221 32.111 31.823 0.111 0.000 1.084 336 V HN 0.639 nan 8.190 nan 0.000 0.537 337 Y N 0.130 120.414 120.300 -0.026 0.000 2.342 337 Y HA 0.623 5.171 4.550 -0.003 0.000 0.334 337 Y C 0.367 176.232 175.900 -0.058 0.000 1.067 337 Y CA 0.635 58.706 58.100 -0.047 0.000 1.128 337 Y CB 2.089 40.547 38.460 -0.003 0.000 1.200 337 Y HN -0.096 nan 8.280 nan 0.000 0.464 338 V N 3.860 123.244 119.914 -0.884 0.000 3.159 338 V HA 0.585 4.703 4.120 -0.003 0.000 0.234 338 V C 0.037 175.626 176.094 -0.842 0.000 1.313 338 V CA 0.559 62.469 62.300 -0.650 0.000 1.271 338 V CB 0.424 32.038 31.823 -0.348 0.000 1.053 338 V HN 0.907 nan 8.190 nan 0.000 0.476 339 A N -1.232 121.004 122.820 -0.973 0.000 2.567 339 A HA 0.718 5.036 4.320 -0.003 0.000 0.291 339 A C -0.707 176.850 177.584 -0.045 0.000 1.048 339 A CA 0.426 52.195 52.037 -0.446 0.000 0.661 339 A CB 1.595 20.522 19.000 -0.121 0.000 1.288 339 A HN 0.028 nan 8.150 nan 0.000 0.424 340 T N -0.713 113.974 114.554 0.221 0.000 2.654 340 T HA 0.772 5.120 4.350 -0.003 0.000 0.289 340 T C 0.192 174.979 174.700 0.144 0.000 1.062 340 T CA 0.465 62.735 62.100 0.283 0.000 1.041 340 T CB 1.143 70.136 68.868 0.208 0.000 1.417 340 T HN 2.044 nan 8.240 nan 0.000 0.510 341 S N 0.395 116.071 115.700 -0.040 0.000 2.707 341 S HA 0.560 5.028 4.470 -0.003 0.000 0.276 341 S C -0.395 174.155 174.600 -0.084 0.000 1.179 341 S CA -0.836 57.267 58.200 -0.163 0.000 0.992 341 S CB 0.300 63.336 63.200 -0.274 0.000 1.030 341 S HN 0.729 nan 8.310 nan 0.000 0.554 342 K N 2.338 122.686 120.400 -0.087 0.000 2.472 342 K HA 0.156 4.474 4.320 -0.003 0.000 0.280 342 K C -2.138 174.432 176.600 -0.050 0.000 1.028 342 K CA -0.903 55.352 56.287 -0.053 0.000 1.045 342 K CB -0.286 32.186 32.500 -0.046 0.000 0.902 342 K HN 0.507 nan 8.250 nan 0.000 0.478 343 P HA -0.008 nan 4.420 nan 0.000 0.274 343 P C 0.577 177.862 177.300 -0.024 0.000 1.256 343 P CA 0.042 63.117 63.100 -0.041 0.000 0.795 343 P CB 0.572 32.246 31.700 -0.044 0.000 1.038 344 G N -0.476 108.314 108.800 -0.015 0.000 2.168 344 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.263 344 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.263 344 G C -0.041 174.858 174.900 -0.002 0.000 0.977 344 G CA 0.832 45.931 45.100 -0.001 0.000 0.659 344 G HN 0.980 nan 8.290 nan 0.000 0.533 345 Q N -1.120 118.673 119.800 -0.011 0.000 2.575 345 Q HA 0.708 5.046 4.340 -0.003 0.000 0.290 345 Q C -3.216 172.771 176.000 -0.021 0.000 0.963 345 Q CA -1.931 53.865 55.803 -0.011 0.000 0.783 345 Q CB 2.091 30.820 28.738 -0.014 0.000 1.467 345 Q HN 0.169 nan 8.270 nan 0.000 0.402 346 P HA 0.156 nan 4.420 nan 0.000 0.272 346 P C -2.387 174.884 177.300 -0.050 0.000 1.240 346 P CA -1.053 62.033 63.100 -0.024 0.000 0.791 346 P CB -0.312 31.384 31.700 -0.007 0.000 0.978 347 P HA 0.101 nan 4.420 nan 0.000 0.270 347 P C -0.016 177.234 177.300 -0.084 0.000 1.242 347 P CA 0.256 63.288 63.100 -0.113 0.000 0.768 347 P CB 0.366 31.977 31.700 -0.149 0.000 0.820 348 E N 3.145 123.295 120.200 -0.083 0.000 2.373 348 E HA 0.173 4.522 4.350 -0.003 0.000 0.267 348 E C -0.746 175.847 176.600 -0.011 0.000 1.032 348 E CA -0.118 56.260 56.400 -0.037 0.000 0.889 348 E CB 0.483 30.168 29.700 -0.025 0.000 0.984 348 E HN 0.310 nan 8.360 nan 0.000 0.425 349 T N 3.013 117.586 114.554 0.031 0.000 2.885 349 T HA 0.478 4.826 4.350 -0.003 0.000 0.285 349 T C -1.007 173.752 174.700 0.097 0.000 1.019 349 T CA -0.655 61.495 62.100 0.085 0.000 1.010 349 T CB 1.591 70.493 68.868 0.057 0.000 1.022 349 T HN 0.306 nan 8.240 nan 0.000 0.466 350 V N 2.560 122.571 119.914 0.161 0.000 2.709 350 V HA 0.415 4.534 4.120 -0.003 0.000 0.308 350 V C -0.856 175.086 176.094 -0.253 0.000 1.062 350 V CA -1.060 61.197 62.300 -0.073 0.000 0.901 350 V CB 2.210 33.971 31.823 -0.103 0.000 1.003 350 V HN 0.844 nan 8.190 nan 0.000 0.425 351 D N 3.387 123.557 120.400 -0.383 0.000 2.210 351 D HA 0.603 5.242 4.640 -0.003 0.000 0.249 351 D C -0.875 175.080 176.300 -0.575 0.000 1.078 351 D CA 0.223 54.054 54.000 -0.282 0.000 0.875 351 D CB 1.748 42.465 40.800 -0.140 0.000 1.175 351 D HN 0.261 nan 8.370 nan 0.000 0.440 352 F N -0.109 119.817 119.950 -0.040 0.000 2.588 352 F HA 0.143 4.668 4.527 -0.002 0.000 0.314 352 F C 0.488 176.252 175.800 -0.060 0.000 1.069 352 F CA -1.280 56.673 58.000 -0.078 0.000 0.931 352 F CB 1.313 40.240 39.000 -0.122 0.000 1.260 352 F HN 0.053 nan 8.300 nan 0.000 0.465 353 D N 1.001 121.467 120.400 0.110 0.000 2.389 353 D HA 0.083 4.721 4.640 -0.003 0.000 0.263 353 D C 1.029 177.357 176.300 0.046 0.000 1.255 353 D CA 0.560 54.590 54.000 0.049 0.000 0.914 353 D CB 1.004 41.815 40.800 0.020 0.000 1.116 353 D HN 0.559 nan 8.370 nan 0.000 0.502 354 T N 3.215 117.794 114.554 0.043 0.000 2.699 354 T HA -0.210 4.138 4.350 -0.003 0.000 0.268 354 T C 1.447 176.153 174.700 0.010 0.000 1.036 354 T CA 1.417 63.536 62.100 0.032 0.000 1.147 354 T CB -0.133 68.755 68.868 0.034 0.000 0.862 354 T HN 0.547 nan 8.240 nan 0.000 0.446 355 E N 0.744 120.949 120.200 0.008 0.000 2.047 355 E HA -0.051 4.297 4.350 -0.003 0.000 0.191 355 E C 2.656 179.254 176.600 -0.003 0.000 0.987 355 E CA 1.131 57.532 56.400 0.002 0.000 0.799 355 E CB -0.109 29.593 29.700 0.003 0.000 0.752 355 E HN 0.315 nan 8.360 nan 0.000 0.449 356 S N 1.077 116.776 115.700 -0.002 0.000 2.368 356 S HA -0.139 4.329 4.470 -0.003 0.000 0.225 356 S C 1.901 176.480 174.600 -0.034 0.000 1.030 356 S CA 0.642 58.845 58.200 0.004 0.000 0.999 356 S CB -0.196 63.007 63.200 0.006 0.000 0.844 356 S HN 0.103 nan 8.310 nan 0.000 0.459 357 L N 1.903 123.084 121.223 -0.071 0.000 2.046 357 L HA -0.048 4.291 4.340 -0.003 0.000 0.208 357 L C 2.223 179.026 176.870 -0.113 0.000 1.077 357 L CA 1.676 56.428 54.840 -0.147 0.000 0.747 357 L CB -1.009 40.974 42.059 -0.126 0.000 0.896 357 L HN 0.165 nan 8.230 nan 0.000 0.432 358 S N -0.534 115.131 115.700 -0.058 0.000 2.419 358 S HA -0.070 4.398 4.470 -0.003 0.000 0.233 358 S C 1.844 176.412 174.600 -0.054 0.000 1.016 358 S CA 0.915 59.089 58.200 -0.043 0.000 0.974 358 S CB -0.422 62.767 63.200 -0.018 0.000 0.786 358 S HN 0.586 nan 8.310 nan 0.000 0.492 359 A N 0.209 122.999 122.820 -0.049 0.000 2.251 359 A HA 0.522 4.840 4.320 -0.003 0.000 0.209 359 A C 1.570 179.080 177.584 -0.123 0.000 1.187 359 A CA 0.711 52.726 52.037 -0.036 0.000 0.823 359 A CB -0.510 18.507 19.000 0.028 0.000 0.846 359 A HN 0.821 nan 8.150 nan 0.000 0.486 360 G N -1.355 107.310 108.800 -0.226 0.000 2.163 360 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.213 360 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.213 360 G C -0.177 174.247 174.900 -0.793 0.000 0.991 360 G CA 0.081 44.906 45.100 -0.458 0.000 0.653 360 G HN 0.662 nan 8.290 nan 0.000 0.518 361 H N -0.216 118.737 119.070 -0.195 0.000 2.667 361 H HA 0.656 5.210 4.556 -0.003 0.000 0.353 361 H C 0.093 175.216 175.328 -0.341 0.000 1.072 361 H CA -0.036 55.868 56.048 -0.241 0.000 1.214 361 H CB 1.863 31.535 29.762 -0.150 0.000 1.600 361 H HN 0.539 nan 8.280 nan 0.000 0.527 362 A N 3.972 126.539 122.820 -0.422 0.000 2.310 362 A HA 0.406 4.724 4.320 -0.003 0.000 0.300 362 A C 0.025 177.546 177.584 -0.105 0.000 1.269 362 A CA -0.292 51.416 52.037 -0.549 0.000 0.909 362 A CB -0.004 18.219 19.000 -1.295 0.000 1.144 362 A HN 0.603 nan 8.150 nan 0.000 0.540 363 K N 3.272 123.687 120.400 0.025 0.000 2.435 363 K HA 0.553 4.871 4.320 -0.003 0.000 0.251 363 K C -2.926 173.699 176.600 0.043 0.000 0.954 363 K CA -2.039 54.269 56.287 0.034 0.000 0.820 363 K CB 2.533 35.031 32.500 -0.003 0.000 1.292 363 K HN 0.448 nan 8.250 nan 0.000 0.436 364 P HA 0.067 nan 4.420 nan 0.000 0.271 364 P C -0.183 177.081 177.300 -0.060 0.000 1.218 364 P CA -0.395 62.651 63.100 -0.091 0.000 0.780 364 P CB 0.428 32.076 31.700 -0.086 0.000 0.901 365 C N 2.087 121.342 119.300 -0.076 0.000 2.550 365 C HA 0.304 4.762 4.460 -0.003 0.000 0.406 365 C C 1.376 176.347 174.990 -0.032 0.000 1.366 365 C CA 1.637 60.629 59.018 -0.043 0.000 1.712 365 C CB -1.802 25.908 27.740 -0.049 0.000 2.613 365 C HN 0.984 nan 8.230 nan 0.000 0.608 370 A N 1.474 124.312 122.820 0.030 0.000 2.381 370 A HA 0.940 5.259 4.320 -0.003 0.000 0.299 370 A C 0.006 177.629 177.584 0.064 0.000 1.049 370 A CA -0.143 51.917 52.037 0.040 0.000 0.715 370 A CB 1.626 20.636 19.000 0.017 0.000 1.222 370 A HN 1.872 nan 8.150 nan 0.000 0.428 371 T N -0.355 114.262 114.554 0.105 0.000 2.797 371 T HA 0.689 5.037 4.350 -0.003 0.000 0.279 371 T C -0.148 174.665 174.700 0.187 0.000 0.991 371 T CA -0.502 61.678 62.100 0.133 0.000 0.979 371 T CB 1.247 70.198 68.868 0.139 0.000 0.943 371 T HN 0.432 nan 8.240 nan 0.000 0.444 372 S N 3.958 119.752 115.700 0.157 0.000 2.429 372 S HA 0.590 5.059 4.470 -0.003 0.000 0.302 372 S C -0.536 174.199 174.600 0.225 0.000 1.115 372 S CA -0.924 57.379 58.200 0.171 0.000 1.095 372 S CB 0.282 63.543 63.200 0.102 0.000 0.987 372 S HN 0.548 nan 8.310 nan 0.000 0.474 373 L N 3.550 124.981 121.223 0.347 0.000 2.342 373 L HA 0.562 4.900 4.340 -0.003 0.000 0.271 373 L C 0.047 177.147 176.870 0.384 0.000 1.008 373 L CA -0.799 54.270 54.840 0.381 0.000 0.818 373 L CB 1.050 43.398 42.059 0.482 0.000 1.296 373 L HN 0.472 nan 8.230 nan 0.000 0.427 374 I N 1.219 121.901 120.570 0.187 0.000 2.634 374 I HA 0.032 4.200 4.170 -0.003 0.000 0.284 374 I C 0.818 176.767 176.117 -0.280 0.000 1.124 374 I CA 0.228 61.475 61.300 -0.087 0.000 1.417 374 I CB 0.830 38.633 38.000 -0.328 0.000 1.396 374 I HN 0.552 nan 8.210 nan 0.000 0.571 375 S N 6.517 121.980 115.700 -0.394 0.000 2.399 375 S HA 0.363 4.832 4.470 -0.003 0.000 0.301 375 S C -0.261 173.964 174.600 -0.625 0.000 1.093 375 S CA -0.344 57.472 58.200 -0.640 0.000 1.077 375 S CB -0.086 62.929 63.200 -0.309 0.000 0.980 375 S HN 0.263 nan 8.310 nan 0.000 0.494 379 P HA 0.313 nan 4.420 nan 0.000 0.274 379 P C -0.044 177.297 177.300 0.068 0.000 1.231 379 P CA -0.572 62.564 63.100 0.060 0.000 0.790 379 P CB 1.379 33.110 31.700 0.052 0.000 0.951 380 R N -0.026 120.517 120.500 0.071 0.000 2.161 380 R HA 0.113 4.452 4.340 -0.003 0.000 0.213 380 R C 0.742 177.087 176.300 0.076 0.000 1.055 380 R CA 0.613 56.755 56.100 0.068 0.000 0.996 380 R CB -0.254 30.081 30.300 0.058 0.000 0.901 380 R HN 0.566 nan 8.270 nan 0.000 0.456 381 S N 0.923 116.672 115.700 0.082 0.000 2.626 381 S HA 0.368 4.837 4.470 -0.003 0.000 0.275 381 S C -2.725 171.931 174.600 0.093 0.000 1.175 381 S CA -1.288 56.960 58.200 0.080 0.000 0.982 381 S CB 1.967 65.209 63.200 0.070 0.000 1.093 381 S HN -0.124 nan 8.310 nan 0.000 0.472 382 P HA 0.390 nan 4.420 nan 0.000 0.277 382 P C -0.549 176.810 177.300 0.099 0.000 1.276 382 P CA -0.579 62.557 63.100 0.060 0.000 0.788 382 P CB 0.602 32.319 31.700 0.029 0.000 1.114 383 I N -0.240 120.414 120.570 0.140 0.000 2.365 383 I HA 0.238 4.407 4.170 -0.003 0.000 0.291 383 I C 0.232 176.550 176.117 0.336 0.000 1.004 383 I CA -0.736 60.693 61.300 0.214 0.000 1.311 383 I CB 1.337 39.474 38.000 0.229 0.000 1.401 383 I HN -0.013 nan 8.210 nan 0.000 0.491 384 V N 6.891 126.978 119.914 0.288 0.000 2.715 384 V HA 0.645 4.764 4.120 -0.003 0.000 0.310 384 V C -0.104 176.119 176.094 0.215 0.000 1.054 384 V CA -0.737 61.736 62.300 0.289 0.000 0.928 384 V CB 2.096 34.005 31.823 0.144 0.000 1.007 384 V HN 0.639 nan 8.190 nan 0.000 0.437 385 R N 2.985 123.561 120.500 0.127 0.000 2.668 385 R HA 0.540 4.878 4.340 -0.003 0.000 0.272 385 R C -1.692 174.517 176.300 -0.152 0.000 1.019 385 R CA -0.734 55.309 56.100 -0.094 0.000 0.894 385 R CB 2.274 32.346 30.300 -0.381 0.000 1.228 385 R HN 0.452 nan 8.270 nan 0.000 0.460 386 I N 2.926 123.383 120.570 -0.187 0.000 2.315 386 I HA 0.344 4.512 4.170 -0.003 0.000 0.291 386 I C 0.078 175.969 176.117 -0.376 0.000 1.006 386 I CA -0.674 60.505 61.300 -0.201 0.000 1.265 386 I CB 1.210 39.149 38.000 -0.101 0.000 1.387 386 I HN 0.139 nan 8.210 nan 0.000 0.475 387 V N 5.020 124.594 119.914 -0.566 0.000 2.588 387 V HA 0.252 4.370 4.120 -0.003 0.000 0.304 387 V C 0.049 175.814 176.094 -0.548 0.000 1.042 387 V CA -0.958 60.852 62.300 -0.818 0.000 0.877 387 V CB 2.383 33.083 31.823 -1.872 0.000 0.996 387 V HN 0.630 nan 8.190 nan 0.000 0.425 388 D N 3.049 123.213 120.400 -0.395 0.000 2.412 388 D HA -0.015 4.623 4.640 -0.003 0.000 0.257 388 D C 1.435 177.623 176.300 -0.186 0.000 1.217 388 D CA 0.619 54.483 54.000 -0.227 0.000 0.897 388 D CB 1.431 42.126 40.800 -0.176 0.000 1.132 388 D HN 0.716 nan 8.370 nan 0.000 0.493 389 S N 2.644 118.304 115.700 -0.068 0.000 2.500 389 S HA -0.146 4.322 4.470 -0.003 0.000 0.239 389 S C 1.025 175.665 174.600 0.065 0.000 0.989 389 S CA 0.561 58.801 58.200 0.067 0.000 0.951 389 S CB 0.268 63.533 63.200 0.108 0.000 0.759 389 S HN 0.476 nan 8.310 nan 0.000 0.523 390 D N 1.695 122.100 120.400 0.009 0.000 2.262 390 D HA 0.027 4.665 4.640 -0.003 0.000 0.212 390 D C 2.090 178.395 176.300 0.009 0.000 0.964 390 D CA 1.744 55.753 54.000 0.016 0.000 0.875 390 D CB -0.173 40.626 40.800 -0.001 0.000 0.996 390 D HN 0.712 nan 8.370 nan 0.000 0.497 391 T N -2.809 111.728 114.554 -0.029 0.000 3.022 391 T HA 0.083 4.432 4.350 -0.003 0.000 0.250 391 T C 1.317 175.982 174.700 -0.058 0.000 1.060 391 T CA 0.110 62.187 62.100 -0.039 0.000 1.013 391 T CB -0.289 68.542 68.868 -0.061 0.000 0.982 391 T HN 0.125 nan 8.240 nan 0.000 0.508 392 C N 1.050 120.284 119.300 -0.110 0.000 4.397 392 C HA -0.113 4.346 4.460 -0.003 0.000 0.291 392 C C 0.324 175.122 174.990 -0.320 0.000 1.408 392 C CA -0.411 58.481 59.018 -0.209 0.000 1.971 392 C CB -3.022 24.767 27.740 0.082 0.000 1.258 392 C HN 0.726 nan 8.230 nan 0.000 0.795 393 I N 0.553 120.945 120.570 -0.297 0.000 2.412 393 I HA 0.290 4.459 4.170 -0.003 0.000 0.296 393 I C 0.693 176.611 176.117 -0.332 0.000 0.987 393 I CA -0.337 60.809 61.300 -0.257 0.000 1.180 393 I CB 1.046 38.953 38.000 -0.154 0.000 1.340 393 I HN 0.210 nan 8.210 nan 0.000 0.455 394 E N 3.496 123.504 120.200 -0.320 0.000 2.459 394 E HA 0.041 4.389 4.350 -0.003 0.000 0.264 394 E C -0.947 175.521 176.600 -0.220 0.000 1.055 394 E CA -0.040 56.171 56.400 -0.315 0.000 0.957 394 E CB 0.596 30.150 29.700 -0.244 0.000 0.952 394 E HN 0.494 nan 8.360 nan 0.000 0.448 395 C N 3.776 122.954 119.300 -0.203 0.000 2.358 395 C HA 0.429 4.888 4.460 -0.003 0.000 0.342 395 C C -1.720 173.221 174.990 -0.082 0.000 1.234 395 C CA -1.495 57.444 59.018 -0.132 0.000 1.969 395 C CB 0.079 27.742 27.740 -0.128 0.000 2.346 395 C HN 0.651 nan 8.230 nan 0.000 0.525 396 P HA 0.174 nan 4.420 nan 0.000 0.274 396 P C -0.870 176.434 177.300 0.007 0.000 1.256 396 P CA -0.133 62.955 63.100 -0.020 0.000 0.795 396 P CB 0.523 32.217 31.700 -0.010 0.000 1.038 397 D N -0.450 119.967 120.400 0.028 0.000 2.458 397 D HA 0.308 4.947 4.640 -0.003 0.000 0.243 397 D C 1.548 177.890 176.300 0.070 0.000 1.146 397 D CA 1.708 55.748 54.000 0.068 0.000 0.877 397 D CB -0.095 40.753 40.800 0.080 0.000 1.176 397 D HN 0.706 nan 8.370 nan 0.000 0.461 398 G N 1.843 110.700 108.800 0.094 0.000 2.232 398 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.226 398 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.226 398 G C 0.499 175.345 174.900 -0.090 0.000 0.996 398 G CA 0.106 45.206 45.100 -0.000 0.000 0.626 398 G HN 0.575 nan 8.290 nan 0.000 0.509 399 T N 1.922 116.459 114.554 -0.028 0.000 2.767 399 T HA 0.554 4.903 4.350 -0.003 0.000 0.288 399 T C 0.564 175.190 174.700 -0.123 0.000 0.963 399 T CA -0.267 61.770 62.100 -0.104 0.000 1.019 399 T CB 2.320 71.161 68.868 -0.044 0.000 0.923 399 T HN 0.457 nan 8.240 nan 0.000 0.468 400 V N 3.455 123.234 119.914 -0.225 0.000 2.637 400 V HA 0.625 4.744 4.120 -0.003 0.000 0.296 400 V C 0.974 177.003 176.094 -0.109 0.000 1.046 400 V CA 0.284 62.512 62.300 -0.120 0.000 1.066 400 V CB 0.765 32.488 31.823 -0.167 0.000 0.968 400 V HN 1.119 nan 8.190 nan 0.000 0.483 401 G N 3.349 112.112 108.800 -0.061 0.000 2.634 401 G HA2 0.478 4.436 3.960 -0.003 0.000 0.309 401 G HA3 0.478 4.436 3.960 -0.003 0.000 0.309 401 G C -1.297 173.573 174.900 -0.050 0.000 1.299 401 G CA -0.582 44.465 45.100 -0.088 0.000 0.798 401 G HN 0.646 nan 8.290 nan 0.000 0.490 402 E N -0.397 119.774 120.200 -0.048 0.000 2.301 402 E HA 0.433 4.782 4.350 -0.003 0.000 0.275 402 E C -0.289 176.375 176.600 0.106 0.000 1.030 402 E CA -0.588 55.856 56.400 0.073 0.000 0.852 402 E CB 0.957 30.795 29.700 0.231 0.000 1.060 402 E HN 0.287 nan 8.360 nan 0.000 0.401 403 I N 4.688 125.357 120.570 0.166 0.000 2.436 403 I HA 0.064 4.232 4.170 -0.003 0.000 0.289 403 I C -0.596 175.776 176.117 0.426 0.000 1.083 403 I CA -0.134 61.275 61.300 0.182 0.000 1.372 403 I CB 0.235 38.283 38.000 0.080 0.000 1.408 403 I HN 0.415 nan 8.210 nan 0.000 0.516 404 W N 5.961 127.267 121.300 0.010 0.000 2.573 404 W HA 0.591 5.250 4.660 -0.003 0.000 0.326 404 W C -0.709 176.032 176.519 0.370 0.000 1.049 404 W CA -0.768 56.647 57.345 0.116 0.000 1.220 404 W CB 1.402 30.780 29.460 -0.137 0.000 1.373 404 W HN -0.024 nan 8.180 nan 0.000 0.507 405 V N 3.721 124.006 119.914 0.617 0.000 2.656 405 V HA 0.363 4.482 4.120 -0.003 0.000 0.307 405 V C -0.627 175.648 176.094 0.303 0.000 1.051 405 V CA -0.930 61.652 62.300 0.469 0.000 0.893 405 V CB 1.851 33.792 31.823 0.197 0.000 0.999 405 V HN 0.514 nan 8.190 nan 0.000 0.426 406 H N 2.644 121.660 119.070 -0.090 0.000 2.744 406 H HA 0.777 5.332 4.556 -0.003 0.000 0.339 406 H C -0.381 174.805 175.328 -0.237 0.000 1.004 406 H CA 0.275 56.029 56.048 -0.490 0.000 1.257 406 H CB 2.005 30.946 29.762 -1.368 0.000 1.552 406 H HN 0.941 nan 8.280 nan 0.000 0.522 407 G N 3.245 111.731 108.800 -0.523 0.000 2.387 407 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.294 407 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.294 407 G C -0.298 174.443 174.900 -0.265 0.000 1.509 407 G CA -0.598 44.321 45.100 -0.302 0.000 0.806 407 G HN 0.499 nan 8.290 nan 0.000 0.546 408 D N -0.260 120.042 120.400 -0.163 0.000 2.350 408 D HA -0.093 4.546 4.640 -0.003 0.000 0.216 408 D C 1.984 178.242 176.300 -0.070 0.000 0.968 408 D CA 1.300 55.231 54.000 -0.114 0.000 0.894 408 D CB 0.100 40.864 40.800 -0.060 0.000 0.909 408 D HN 0.627 nan 8.370 nan 0.000 0.520 409 N N -0.540 118.133 118.700 -0.046 0.000 2.467 409 N HA -0.029 4.710 4.740 -0.003 0.000 0.184 409 N C 0.297 175.794 175.510 -0.022 0.000 1.106 409 N CA -0.010 53.036 53.050 -0.006 0.000 0.892 409 N CB 0.303 38.811 38.487 0.036 0.000 0.969 409 N HN -0.176 nan 8.380 nan 0.000 0.454 410 V N 1.494 121.375 119.914 -0.055 0.000 2.555 410 V HA 0.367 4.485 4.120 -0.003 0.000 0.286 410 V C 0.896 176.964 176.094 -0.043 0.000 1.044 410 V CA -0.948 61.343 62.300 -0.014 0.000 1.026 410 V CB 0.484 32.290 31.823 -0.028 0.000 0.981 410 V HN 0.411 nan 8.190 nan 0.000 0.480 411 A N 4.235 127.051 122.820 -0.008 0.000 2.448 411 A HA 0.164 4.482 4.320 -0.003 0.000 0.239 411 A C 1.148 178.437 177.584 -0.492 0.000 1.080 411 A CA 0.288 52.192 52.037 -0.222 0.000 0.779 411 A CB -0.094 18.770 19.000 -0.226 0.000 1.026 411 A HN 1.078 nan 8.150 nan 0.000 0.499 412 N N 0.129 118.521 118.700 -0.514 0.000 2.446 412 N HA 0.374 5.112 4.740 -0.003 0.000 0.179 412 N C 0.564 175.541 175.510 -0.887 0.000 1.054 412 N CA 1.055 53.792 53.050 -0.523 0.000 0.905 412 N CB 0.263 38.570 38.487 -0.300 0.000 0.973 412 N HN 1.107 nan 8.380 nan 0.000 0.448 413 G N -1.838 106.200 108.800 -1.270 0.000 2.336 413 G HA2 0.228 4.186 3.960 -0.003 0.000 0.286 413 G HA3 0.228 4.186 3.960 -0.003 0.000 0.286 413 G C -1.982 172.471 174.900 -0.746 0.000 1.269 413 G CA -1.068 43.215 45.100 -1.362 0.000 0.873 413 G HN 0.098 nan 8.290 nan 0.000 0.494 414 Y N -0.379 119.825 120.300 -0.160 0.000 2.420 414 Y HA 0.487 5.035 4.550 -0.003 0.000 0.334 414 Y C 0.301 176.216 175.900 0.024 0.000 1.094 414 Y CA -1.038 57.063 58.100 0.002 0.000 1.126 414 Y CB 1.988 40.505 38.460 0.095 0.000 1.217 414 Y HN 0.615 nan 8.280 nan 0.000 0.462 415 W N 5.863 127.194 121.300 0.052 0.000 2.469 415 W HA 0.013 4.672 4.660 -0.003 0.000 0.321 415 W C -0.381 176.164 176.519 0.044 0.000 1.415 415 W CA 0.077 57.427 57.345 0.007 0.000 1.308 415 W CB 0.377 29.826 29.460 -0.018 0.000 1.368 415 W HN 0.768 nan 8.180 nan 0.000 0.546 416 Q N 3.761 123.283 119.800 -0.463 0.000 2.451 416 Q HA -0.250 4.089 4.340 -0.003 0.000 0.305 416 Q C -0.542 175.397 176.000 -0.103 0.000 1.345 416 Q CA 0.956 56.532 55.803 -0.378 0.000 0.854 416 Q CB -1.377 27.071 28.738 -0.482 0.000 1.162 416 Q HN 0.592 nan 8.270 nan 0.000 0.440 417 K N -0.080 120.310 120.400 -0.017 0.000 2.992 417 K HA 0.164 4.482 4.320 -0.003 0.000 0.178 417 K C -1.830 174.816 176.600 0.076 0.000 1.122 417 K CA -1.293 55.030 56.287 0.060 0.000 0.926 417 K CB 1.315 33.895 32.500 0.132 0.000 1.121 417 K HN -0.062 nan 8.250 nan 0.000 0.610 418 P HA -0.221 nan 4.420 nan 0.000 0.216 418 P C 0.367 177.696 177.300 0.048 0.000 1.154 418 P CA 1.477 64.584 63.100 0.013 0.000 0.865 418 P CB 0.477 32.168 31.700 -0.015 0.000 0.789 419 D N -0.542 119.891 120.400 0.056 0.000 2.084 419 D HA -0.127 4.512 4.640 -0.003 0.000 0.196 419 D C 2.194 178.557 176.300 0.105 0.000 0.985 419 D CA 0.993 55.031 54.000 0.064 0.000 0.826 419 D CB -0.432 40.398 40.800 0.049 0.000 0.978 419 D HN 0.106 nan 8.370 nan 0.000 0.456 420 E N 0.251 120.544 120.200 0.155 0.000 2.077 420 E HA -0.095 4.253 4.350 -0.003 0.000 0.193 420 E C 2.235 179.045 176.600 0.350 0.000 0.989 420 E CA 0.589 57.143 56.400 0.256 0.000 0.800 420 E CB -0.283 29.587 29.700 0.283 0.000 0.746 420 E HN 0.123 nan 8.360 nan 0.000 0.452 421 S N 1.107 117.006 115.700 0.331 0.000 2.359 421 S HA -0.214 4.254 4.470 -0.003 0.000 0.224 421 S C 1.933 176.648 174.600 0.192 0.000 1.035 421 S CA 1.611 59.953 58.200 0.236 0.000 1.018 421 S CB -0.206 63.026 63.200 0.052 0.000 0.876 421 S HN 0.215 nan 8.310 nan 0.000 0.448 422 E N 1.650 121.915 120.200 0.107 0.000 2.038 422 E HA -0.155 4.194 4.350 -0.003 0.000 0.195 422 E C 2.128 178.755 176.600 0.046 0.000 1.000 422 E CA 1.434 57.874 56.400 0.065 0.000 0.803 422 E CB -0.275 29.451 29.700 0.045 0.000 0.750 422 E HN 0.412 nan 8.360 nan 0.000 0.448 423 R N -0.845 119.685 120.500 0.050 0.000 2.096 423 R HA -0.108 4.231 4.340 -0.003 0.000 0.235 423 R C 1.920 178.182 176.300 -0.063 0.000 1.127 423 R CA 1.954 58.060 56.100 0.010 0.000 0.968 423 R CB -0.324 29.998 30.300 0.036 0.000 0.861 423 R HN 0.224 nan 8.270 nan 0.000 0.440 424 T N -0.413 114.098 114.554 -0.071 0.000 2.814 424 T HA 0.016 4.364 4.350 -0.003 0.000 0.254 424 T C 1.014 175.412 174.700 -0.503 0.000 1.037 424 T CA 1.113 63.020 62.100 -0.321 0.000 1.143 424 T CB -0.068 68.532 68.868 -0.446 0.000 0.866 424 T HN 0.181 nan 8.240 nan 0.000 0.431 425 F N 0.711 120.537 119.950 -0.207 0.000 2.695 425 F HA 0.412 4.938 4.527 -0.003 0.000 0.303 425 F C 1.951 177.663 175.800 -0.147 0.000 1.091 425 F CA -0.586 57.293 58.000 -0.202 0.000 1.300 425 F CB 0.230 39.090 39.000 -0.233 0.000 1.071 425 F HN 0.155 nan 8.300 nan 0.000 0.578 426 G N 0.480 109.300 108.800 0.033 0.000 3.814 426 G HA2 0.378 4.337 3.960 -0.003 0.000 0.293 426 G HA3 0.378 4.337 3.960 -0.003 0.000 0.293 426 G C 0.585 175.482 174.900 -0.005 0.000 1.243 426 G CA -0.261 44.855 45.100 0.026 0.000 1.053 426 G HN 0.315 nan 8.290 nan 0.000 0.562 427 G N 0.527 109.265 108.800 -0.102 0.000 2.442 427 G HA2 0.465 4.424 3.960 -0.003 0.000 0.249 427 G HA3 0.465 4.424 3.960 -0.003 0.000 0.249 427 G C -0.247 174.781 174.900 0.213 0.000 1.263 427 G CA -0.373 44.596 45.100 -0.218 0.000 0.846 427 G HN 0.197 nan 8.290 nan 0.000 0.555 428 K N 2.313 122.928 120.400 0.358 0.000 2.463 428 K HA 0.280 4.599 4.320 -0.003 0.000 0.255 428 K C -0.450 176.406 176.600 0.427 0.000 0.942 428 K CA -0.607 55.935 56.287 0.426 0.000 0.814 428 K CB 2.531 35.179 32.500 0.247 0.000 1.122 428 K HN 0.389 nan 8.250 nan 0.000 0.425 429 I N 3.078 123.843 120.570 0.325 0.000 2.496 429 I HA 0.069 4.237 4.170 -0.003 0.000 0.285 429 I C 0.360 176.498 176.117 0.034 0.000 1.080 429 I CA -0.676 60.637 61.300 0.022 0.000 1.404 429 I CB 1.074 38.975 38.000 -0.166 0.000 1.403 429 I HN 0.134 nan 8.210 nan 0.000 0.539 430 V N 5.232 125.126 119.914 -0.034 0.000 2.546 430 V HA 0.064 4.182 4.120 -0.003 0.000 0.284 430 V C 0.721 176.795 176.094 -0.034 0.000 1.050 430 V CA -0.172 62.119 62.300 -0.014 0.000 0.981 430 V CB 1.137 32.945 31.823 -0.025 0.000 0.990 430 V HN 0.976 nan 8.190 nan 0.000 0.474 431 T N 5.224 119.773 114.554 -0.009 0.000 3.549 431 T HA -0.116 4.233 4.350 -0.003 0.000 0.398 431 T C -1.766 172.921 174.700 -0.021 0.000 0.766 431 T CA 0.179 62.271 62.100 -0.012 0.000 2.007 431 T CB -1.424 67.431 68.868 -0.022 0.000 1.727 431 T HN 0.720 nan 8.240 nan 0.000 0.693 432 P HA 0.218 nan 4.420 nan 0.000 0.265 432 P C 0.420 177.719 177.300 -0.001 0.000 1.193 432 P CA -0.095 63.003 63.100 -0.004 0.000 0.765 432 P CB 0.579 32.310 31.700 0.052 0.000 0.823 433 S N 3.944 119.636 115.700 -0.014 0.000 2.585 433 S HA 0.300 4.769 4.470 -0.003 0.000 0.273 433 S C -2.114 172.494 174.600 0.014 0.000 1.339 433 S CA -1.311 56.886 58.200 -0.006 0.000 1.028 433 S CB -0.553 62.637 63.200 -0.016 0.000 0.906 433 S HN 0.382 nan 8.310 nan 0.000 0.528 434 P HA 0.151 nan 4.420 nan 0.000 0.261 434 P C 1.066 178.383 177.300 0.029 0.000 1.173 434 P CA 1.334 64.447 63.100 0.021 0.000 0.760 434 P CB -0.011 31.699 31.700 0.016 0.000 0.783 435 G N 2.057 110.877 108.800 0.034 0.000 2.195 435 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.246 435 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.246 435 G C 0.129 175.065 174.900 0.060 0.000 0.984 435 G CA 0.092 45.217 45.100 0.042 0.000 0.633 435 G HN 0.660 nan 8.290 nan 0.000 0.525 436 T N 3.208 117.805 114.554 0.072 0.000 2.749 436 T HA 0.565 4.914 4.350 -0.003 0.000 0.287 436 T C -2.213 172.571 174.700 0.139 0.000 0.970 436 T CA -0.770 61.409 62.100 0.131 0.000 0.980 436 T CB 2.238 71.169 68.868 0.106 0.000 0.924 436 T HN 0.096 nan 8.240 nan 0.000 0.456 437 P HA 0.204 nan 4.420 nan 0.000 0.274 437 P C 0.776 178.234 177.300 0.263 0.000 1.231 437 P CA -0.427 62.678 63.100 0.009 0.000 0.790 437 P CB 0.850 32.268 31.700 -0.469 0.000 0.951 438 E N 0.819 121.135 120.200 0.194 0.000 2.216 438 E HA 0.083 4.431 4.350 -0.003 0.000 0.192 438 E C 0.592 177.466 176.600 0.457 0.000 0.988 438 E CA 0.600 57.175 56.400 0.293 0.000 0.834 438 E CB -0.033 29.765 29.700 0.163 0.000 0.772 438 E HN 0.638 nan 8.360 nan 0.000 0.479 439 G N 0.692 109.627 108.800 0.224 0.000 2.341 439 G HA2 0.075 4.033 3.960 -0.003 0.000 0.293 439 G HA3 0.075 4.033 3.960 -0.003 0.000 0.293 439 G C -2.866 172.054 174.900 0.033 0.000 1.298 439 G CA -0.678 44.496 45.100 0.123 0.000 0.868 439 G HN 0.034 nan 8.290 nan 0.000 0.540 440 P HA 0.534 nan 4.420 nan 0.000 0.277 440 P C -1.394 175.866 177.300 -0.066 0.000 1.240 440 P CA -0.173 62.953 63.100 0.043 0.000 0.798 440 P CB 1.021 32.731 31.700 0.016 0.000 0.979 441 W N 1.074 122.398 121.300 0.040 0.000 2.736 441 W HA 0.401 5.060 4.660 -0.003 0.000 0.335 441 W C -0.464 175.903 176.519 -0.254 0.000 1.059 441 W CA -0.822 56.508 57.345 -0.026 0.000 1.226 441 W CB 1.531 31.006 29.460 0.024 0.000 1.416 441 W HN 0.154 nan 8.180 nan 0.000 0.505 442 L N 4.188 125.425 121.223 0.022 0.000 2.260 442 L HA 0.458 4.796 4.340 -0.003 0.000 0.289 442 L C -0.079 176.590 176.870 -0.334 0.000 1.057 442 L CA -0.784 53.931 54.840 -0.209 0.000 0.811 442 L CB 0.285 42.258 42.059 -0.143 0.000 1.184 442 L HN 0.361 nan 8.230 nan 0.000 0.429 443 R N 3.613 123.790 120.500 -0.538 0.000 2.308 443 R HA 0.139 4.477 4.340 -0.003 0.000 0.325 443 R C 1.288 177.439 176.300 -0.247 0.000 1.161 443 R CA 0.535 56.303 56.100 -0.553 0.000 1.022 443 R CB 0.285 30.241 30.300 -0.573 0.000 1.091 443 R HN 0.884 nan 8.270 nan 0.000 0.497 444 T N -0.543 113.955 114.554 -0.093 0.000 2.759 444 T HA -0.118 4.230 4.350 -0.003 0.000 0.269 444 T C 1.557 176.261 174.700 0.006 0.000 1.042 444 T CA 1.306 63.393 62.100 -0.021 0.000 1.140 444 T CB -0.060 68.873 68.868 0.107 0.000 0.864 444 T HN 0.761 nan 8.240 nan 0.000 0.455 445 G N 1.059 109.883 108.800 0.040 0.000 2.157 445 G HA2 -0.153 3.806 3.960 -0.003 0.000 0.239 445 G HA3 -0.153 3.806 3.960 -0.003 0.000 0.239 445 G C -0.404 174.534 174.900 0.063 0.000 0.982 445 G CA 0.103 45.230 45.100 0.046 0.000 0.650 445 G HN 0.652 nan 8.290 nan 0.000 0.527 446 D N 0.413 120.862 120.400 0.082 0.000 2.217 446 D HA 0.639 5.278 4.640 -0.003 0.000 0.248 446 D C -0.060 176.262 176.300 0.036 0.000 1.008 446 D CA -0.066 53.971 54.000 0.062 0.000 0.914 446 D CB 1.652 42.502 40.800 0.083 0.000 1.182 446 D HN 0.062 nan 8.370 nan 0.000 0.451 447 S N -0.390 115.316 115.700 0.009 0.000 2.525 447 S HA 0.828 5.297 4.470 -0.003 0.000 0.290 447 S C 0.248 174.833 174.600 -0.025 0.000 1.152 447 S CA -0.580 57.621 58.200 0.002 0.000 1.072 447 S CB 1.817 65.023 63.200 0.010 0.000 1.027 447 S HN 0.632 nan 8.310 nan 0.000 0.500 448 G N 1.061 109.857 108.800 -0.008 0.000 2.554 448 G HA2 0.726 4.684 3.960 -0.003 0.000 0.306 448 G HA3 0.726 4.684 3.960 -0.003 0.000 0.306 448 G C -1.791 173.169 174.900 0.101 0.000 1.320 448 G CA -0.713 44.365 45.100 -0.036 0.000 0.800 448 G HN 0.754 nan 8.290 nan 0.000 0.481 449 F N -2.630 117.279 119.950 -0.068 0.000 2.817 449 F HA 0.830 5.355 4.527 -0.003 0.000 0.317 449 F C -1.517 174.315 175.800 0.054 0.000 1.168 449 F CA -1.423 56.543 58.000 -0.057 0.000 0.911 449 F CB 1.430 40.350 39.000 -0.132 0.000 1.337 449 F HN 0.531 nan 8.300 nan 0.000 0.464 450 V N 1.001 121.075 119.914 0.266 0.000 2.638 450 V HA 0.816 4.934 4.120 -0.003 0.000 0.306 450 V C -1.018 175.266 176.094 0.316 0.000 1.052 450 V CA -0.091 62.338 62.300 0.216 0.000 0.885 450 V CB 2.207 34.086 31.823 0.095 0.000 0.999 450 V HN 1.136 nan 8.190 nan 0.000 0.424 451 T N -0.560 114.215 114.554 0.369 0.000 3.105 451 T HA 0.541 4.889 4.350 -0.003 0.000 0.321 451 T C -0.690 174.185 174.700 0.293 0.000 1.135 451 T CA -0.618 61.676 62.100 0.323 0.000 1.053 451 T CB 1.497 70.595 68.868 0.384 0.000 1.133 451 T HN 0.613 nan 8.240 nan 0.000 0.463 452 D N 1.486 121.998 120.400 0.187 0.000 2.723 452 D HA -0.042 4.597 4.640 -0.003 0.000 0.236 452 D C 1.379 177.750 176.300 0.119 0.000 1.138 452 D CA 2.150 56.236 54.000 0.144 0.000 0.676 452 D CB -1.413 39.483 40.800 0.160 0.000 1.069 452 D HN 1.687 nan 8.370 nan 0.000 0.430 453 G N -0.912 107.948 108.800 0.100 0.000 2.186 453 G HA2 -0.427 3.532 3.960 -0.003 0.000 0.266 453 G HA3 -0.427 3.532 3.960 -0.003 0.000 0.266 453 G C 0.503 175.429 174.900 0.042 0.000 0.982 453 G CA 1.179 46.318 45.100 0.065 0.000 0.670 453 G HN 0.558 nan 8.290 nan 0.000 0.533 457 I N 4.411 124.876 120.570 -0.175 0.000 2.354 457 I HA 0.387 4.555 4.170 -0.003 0.000 0.292 457 I C 0.728 176.810 176.117 -0.058 0.000 0.989 457 I CA -0.223 60.938 61.300 -0.232 0.000 1.188 457 I CB 1.304 39.066 38.000 -0.396 0.000 1.342 457 I HN 0.724 nan 8.210 nan 0.000 0.457 458 I N 3.708 124.260 120.570 -0.030 0.000 2.628 458 I HA 0.264 4.432 4.170 -0.003 0.000 0.255 458 I C 1.143 177.278 176.117 0.030 0.000 1.119 458 I CA 0.615 61.937 61.300 0.036 0.000 1.448 458 I CB 0.320 38.352 38.000 0.054 0.000 1.133 458 I HN 0.816 nan 8.210 nan 0.000 0.438 459 G N 0.000 108.806 108.800 0.010 0.000 5.446 459 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 459 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 459 G CA 0.000 45.118 45.100 0.030 0.000 0.502 459 G HN 0.000 nan 8.290 nan 0.000 0.925