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 3h1i_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATYAQTLQNI PETNVTTLDN GLRVASEESS QPTCTVGVWI GAGSRYENEK DATA SEQUENCE NNGAGYFVEH LAFKGTKKRP CAAFEKEVES MGAHFNGYTS REQTAFYIKA DATA SEQUENCE LSKDMPKVVE LLADVVQNCA LEESQIEKER GVILQELKEM DNDMTNVTFD DATA SEQUENCE YLHATAFQGT ALARTVEGTT ENIKHLTRAD LASYIDTHFK APRMVLAAAG DATA SEQUENCE GISHKELVDA ARQHFSGVSF TYKEDAVPIL PRCRFTGSEI RARDDALPVA DATA SEQUENCE HVALAVEGPG WADPDNVVLH VANAIIGRYD RTFGGGKHLS SRLAALAVEH DATA SEQUENCE KLCHSFQTFN TSYSDTGLFG FHFVADPLSI DDMMFCAQGE WMRLCTSTTE DATA SEQUENCE SEVKRAKNHL RSAMVAQLDG TTPVCETIGS HLLNYGRRIS LEEWDSRISA DATA SEQUENCE VDARMVRDVC SKYIYDKCPA LAAVGPIEQL LDYNRIRSGM YWI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 T N -1.305 113.272 114.554 0.039 0.000 2.934 3 T HA 0.116 4.466 4.350 -0.000 0.000 0.321 3 T C 1.110 175.866 174.700 0.093 0.000 1.080 3 T CA 0.948 63.090 62.100 0.069 0.000 1.132 3 T CB 0.197 69.101 68.868 0.061 0.000 1.039 3 T HN 1.323 nan 8.240 nan 0.000 0.543 4 Y N 4.415 124.720 120.300 0.008 0.000 1.888 4 Y HA -0.314 4.236 4.550 -0.000 0.000 0.236 4 Y C 2.569 178.475 175.900 0.010 0.000 1.145 4 Y CA 2.736 60.841 58.100 0.009 0.000 1.055 4 Y CB -1.472 36.995 38.460 0.012 0.000 0.893 4 Y HN 1.017 nan 8.280 nan 0.000 0.506 5 A N 0.472 123.069 122.820 -0.371 0.000 1.861 5 A HA -0.505 3.815 4.320 -0.000 0.000 0.248 5 A C 2.060 179.469 177.584 -0.292 0.000 2.075 5 A CA 3.570 55.343 52.037 -0.441 0.000 0.818 5 A CB -1.635 17.272 19.000 -0.154 0.000 0.844 5 A HN 0.818 nan 8.150 nan 0.000 0.498 6 Q N -1.455 118.260 119.800 -0.141 0.000 2.082 6 Q HA -0.241 4.099 4.340 -0.000 0.000 0.211 6 Q C 2.282 178.226 176.000 -0.093 0.000 1.002 6 Q CA 2.705 58.453 55.803 -0.091 0.000 0.868 6 Q CB -0.875 27.837 28.738 -0.044 0.000 0.931 6 Q HN 0.986 nan 8.270 nan 0.000 0.414 7 T N -0.581 113.925 114.554 -0.079 0.000 2.869 7 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 7 T C 1.742 176.395 174.700 -0.078 0.000 1.082 7 T CA 1.014 63.084 62.100 -0.050 0.000 1.123 7 T CB -0.292 68.576 68.868 0.001 0.000 0.856 7 T HN 0.176 nan 8.240 nan 0.000 0.499 8 L N 1.106 122.235 121.223 -0.157 0.000 2.044 8 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 8 L C 3.217 180.027 176.870 -0.100 0.000 1.075 8 L CA 1.758 56.507 54.840 -0.151 0.000 0.747 8 L CB -0.600 41.301 42.059 -0.264 0.000 0.903 8 L HN 0.497 nan 8.230 nan 0.000 0.435 9 Q N -0.821 118.920 119.800 -0.099 0.000 2.378 9 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 9 Q C 1.379 177.346 176.000 -0.056 0.000 0.954 9 Q CA 1.181 56.941 55.803 -0.073 0.000 0.901 9 Q CB -0.349 28.348 28.738 -0.068 0.000 0.981 9 Q HN 0.424 nan 8.270 nan 0.000 0.483 10 N N 1.274 119.943 118.700 -0.052 0.000 2.300 10 N HA 0.092 4.832 4.740 -0.000 0.000 0.179 10 N C 0.161 175.649 175.510 -0.036 0.000 1.016 10 N CA 0.279 53.306 53.050 -0.038 0.000 0.876 10 N CB 0.046 38.515 38.487 -0.031 0.000 0.979 10 N HN 0.212 nan 8.380 nan 0.000 0.432 11 I N 3.656 124.202 120.570 -0.039 0.000 2.978 11 I HA -0.070 4.100 4.170 -0.000 0.000 0.293 11 I C -1.819 174.273 176.117 -0.042 0.000 1.218 11 I CA -0.877 60.401 61.300 -0.037 0.000 1.393 11 I CB -0.179 37.799 38.000 -0.037 0.000 1.394 11 I HN 0.049 nan 8.210 nan 0.000 0.541 12 P HA -0.099 nan 4.420 nan 0.000 0.256 12 P C 0.104 177.370 177.300 -0.057 0.000 1.173 12 P CA 0.275 63.349 63.100 -0.042 0.000 0.768 12 P CB 0.321 32.000 31.700 -0.034 0.000 0.758 13 E N 2.818 122.980 120.200 -0.062 0.000 2.565 13 E HA -0.049 4.301 4.350 -0.000 0.000 0.268 13 E C -0.464 176.079 176.600 -0.094 0.000 1.000 13 E CA 0.467 56.822 56.400 -0.076 0.000 0.964 13 E CB 0.308 29.964 29.700 -0.074 0.000 0.955 13 E HN 0.342 nan 8.360 nan 0.000 0.459 14 T N 5.287 119.778 114.554 -0.104 0.000 2.738 14 T HA 0.186 4.536 4.350 -0.000 0.000 0.298 14 T C -0.260 174.342 174.700 -0.163 0.000 0.962 14 T CA -0.750 61.277 62.100 -0.123 0.000 0.972 14 T CB 0.257 69.059 68.868 -0.110 0.000 0.928 14 T HN 0.356 nan 8.240 nan 0.000 0.474 15 N N 2.378 120.919 118.700 -0.266 0.000 2.508 15 N HA 0.379 5.119 4.740 -0.000 0.000 0.264 15 N C -0.495 174.790 175.510 -0.376 0.000 1.216 15 N CA -0.099 52.694 53.050 -0.429 0.000 0.943 15 N CB 1.164 39.132 38.487 -0.865 0.000 1.113 15 N HN 0.285 nan 8.380 nan 0.000 0.447 16 V N -0.184 119.608 119.914 -0.205 0.000 2.932 16 V HA 0.609 4.729 4.120 -0.000 0.000 0.307 16 V C -0.015 176.126 176.094 0.079 0.000 1.147 16 V CA -0.872 61.419 62.300 -0.015 0.000 0.951 16 V CB 1.924 33.739 31.823 -0.014 0.000 1.031 16 V HN 0.943 nan 8.190 nan 0.000 0.426 17 T N -0.752 113.886 114.554 0.139 0.000 2.762 17 T HA 0.794 5.143 4.350 -0.000 0.000 0.301 17 T C -0.810 173.938 174.700 0.079 0.000 1.299 17 T CA -0.802 61.367 62.100 0.115 0.000 1.005 17 T CB 2.299 71.258 68.868 0.151 0.000 1.377 17 T HN 0.671 nan 8.240 nan 0.000 0.504 18 T N 1.401 115.989 114.554 0.057 0.000 2.921 18 T HA 0.586 4.936 4.350 -0.000 0.000 0.297 18 T C -0.151 174.569 174.700 0.033 0.000 1.013 18 T CA -0.860 61.264 62.100 0.041 0.000 0.990 18 T CB 1.058 69.945 68.868 0.031 0.000 1.023 18 T HN 0.659 nan 8.240 nan 0.000 0.447 19 L N 1.773 123.015 121.223 0.031 0.000 2.456 19 L HA 0.330 4.670 4.340 -0.000 0.000 0.257 19 L C 0.942 177.823 176.870 0.017 0.000 1.162 19 L CA -0.632 54.225 54.840 0.028 0.000 0.808 19 L CB 0.401 42.483 42.059 0.039 0.000 1.136 19 L HN 0.641 nan 8.230 nan 0.000 0.466 20 D N -0.076 120.330 120.400 0.010 0.000 2.269 20 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 20 D C 1.696 177.996 176.300 -0.000 0.000 0.963 20 D CA 0.758 54.759 54.000 0.001 0.000 0.864 20 D CB -0.084 40.709 40.800 -0.012 0.000 0.936 20 D HN 0.536 nan 8.370 nan 0.000 0.505 21 N N -0.175 118.528 118.700 0.004 0.000 2.396 21 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 21 N C 1.508 177.022 175.510 0.007 0.000 1.028 21 N CA 1.467 54.521 53.050 0.006 0.000 0.893 21 N CB 0.453 38.950 38.487 0.017 0.000 0.967 21 N HN 0.299 nan 8.380 nan 0.000 0.440 22 G N 0.477 109.279 108.800 0.005 0.000 3.033 22 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.196 22 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.196 22 G C -0.130 174.764 174.900 -0.010 0.000 1.078 22 G CA -0.025 45.076 45.100 0.001 0.000 0.805 22 G HN 0.338 nan 8.290 nan 0.000 0.472 23 L N 1.940 123.143 121.223 -0.033 0.000 2.535 23 L HA 0.478 4.818 4.340 -0.000 0.000 0.301 23 L C 0.584 177.438 176.870 -0.025 0.000 1.275 23 L CA 0.835 55.633 54.840 -0.070 0.000 0.843 23 L CB 0.248 42.224 42.059 -0.139 0.000 1.094 23 L HN 0.434 nan 8.230 nan 0.000 0.532 24 R N 2.590 123.077 120.500 -0.021 0.000 2.532 24 R HA 0.648 4.988 4.340 -0.000 0.000 0.297 24 R C -1.574 174.753 176.300 0.046 0.000 0.984 24 R CA -0.875 55.237 56.100 0.021 0.000 0.884 24 R CB 1.974 32.289 30.300 0.025 0.000 1.182 24 R HN 0.445 nan 8.270 nan 0.000 0.442 25 V N 1.948 121.913 119.914 0.084 0.000 2.513 25 V HA 0.884 5.004 4.120 -0.000 0.000 0.299 25 V C -0.331 175.873 176.094 0.184 0.000 1.035 25 V CA -0.575 61.803 62.300 0.130 0.000 0.889 25 V CB 1.623 33.524 31.823 0.131 0.000 0.988 25 V HN 0.968 nan 8.190 nan 0.000 0.440 26 A N 3.597 126.518 122.820 0.170 0.000 2.609 26 A HA 1.032 5.352 4.320 -0.000 0.000 0.291 26 A C -0.557 177.094 177.584 0.112 0.000 1.096 26 A CA -0.013 52.100 52.037 0.128 0.000 0.684 26 A CB 2.209 21.231 19.000 0.037 0.000 1.282 26 A HN 1.552 nan 8.150 nan 0.000 0.412 27 S N -0.419 115.309 115.700 0.046 0.000 2.627 27 S HA 0.616 5.086 4.470 -0.000 0.000 0.268 27 S C -1.297 173.290 174.600 -0.022 0.000 1.130 27 S CA -0.505 57.719 58.200 0.041 0.000 0.819 27 S CB 1.271 64.543 63.200 0.120 0.000 1.100 27 S HN 1.194 nan 8.310 nan 0.000 0.465 28 E N 0.204 120.393 120.200 -0.017 0.000 2.216 28 E HA 0.403 4.753 4.350 -0.000 0.000 0.260 28 E C -1.088 175.505 176.600 -0.010 0.000 0.880 28 E CA -0.337 56.042 56.400 -0.035 0.000 0.765 28 E CB 1.492 31.160 29.700 -0.053 0.000 1.174 28 E HN 0.621 nan 8.360 nan 0.000 0.417 29 E N 2.776 122.971 120.200 -0.007 0.000 2.259 29 E HA 0.272 4.622 4.350 -0.000 0.000 0.281 29 E C -0.890 175.707 176.600 -0.004 0.000 1.027 29 E CA -0.185 56.218 56.400 0.005 0.000 0.838 29 E CB 0.964 30.674 29.700 0.016 0.000 1.066 29 E HN 0.582 nan 8.360 nan 0.000 0.401 30 S N 1.391 117.090 115.700 -0.001 0.000 2.806 30 S HA 0.298 4.768 4.470 -0.000 0.000 0.306 30 S C 0.185 174.784 174.600 -0.002 0.000 1.167 30 S CA -0.369 57.828 58.200 -0.004 0.000 0.847 30 S CB 1.261 64.457 63.200 -0.007 0.000 1.216 30 S HN 0.420 nan 8.310 nan 0.000 0.532 31 S N -0.958 114.740 115.700 -0.003 0.000 2.622 31 S HA 0.236 4.706 4.470 -0.000 0.000 0.236 31 S C 0.131 174.728 174.600 -0.004 0.000 0.956 31 S CA -0.233 57.965 58.200 -0.003 0.000 0.971 31 S CB -0.487 62.711 63.200 -0.003 0.000 0.782 31 S HN 0.600 nan 8.310 nan 0.000 0.468 32 Q N 3.428 123.225 119.800 -0.005 0.000 2.307 32 Q HA 0.308 4.648 4.340 -0.000 0.000 0.259 32 Q C -1.464 174.531 176.000 -0.008 0.000 0.998 32 Q CA -2.358 53.441 55.803 -0.007 0.000 0.923 32 Q CB 1.197 29.931 28.738 -0.007 0.000 1.196 32 Q HN 0.181 nan 8.270 nan 0.000 0.416 33 P HA -0.135 nan 4.420 nan 0.000 0.221 33 P C 0.212 177.502 177.300 -0.017 0.000 1.145 33 P CA 0.913 64.006 63.100 -0.012 0.000 0.795 33 P CB 0.426 32.118 31.700 -0.013 0.000 0.775 34 T N -1.584 112.959 114.554 -0.019 0.000 2.938 34 T HA 0.583 4.933 4.350 -0.000 0.000 0.285 34 T C -0.131 174.558 174.700 -0.018 0.000 1.028 34 T CA -0.342 61.742 62.100 -0.027 0.000 1.005 34 T CB 1.194 70.040 68.868 -0.038 0.000 1.157 34 T HN 0.336 nan 8.240 nan 0.000 0.550 35 C N -0.432 118.857 119.300 -0.019 0.000 3.255 35 C HA 0.900 5.360 4.460 -0.000 0.000 0.370 35 C C -0.988 174.006 174.990 0.007 0.000 1.823 35 C CA -0.623 58.394 59.018 -0.003 0.000 1.131 35 C CB 0.848 28.591 27.740 0.004 0.000 2.141 35 C HN 0.944 nan 8.230 nan 0.000 0.419 36 T N 0.574 115.147 114.554 0.031 0.000 3.047 36 T HA 0.688 5.038 4.350 -0.000 0.000 0.340 36 T C -1.095 173.663 174.700 0.096 0.000 1.421 36 T CA -0.017 62.123 62.100 0.066 0.000 1.090 36 T CB 1.454 70.369 68.868 0.079 0.000 1.292 36 T HN 2.251 nan 8.240 nan 0.000 0.480 37 V N -0.495 119.486 119.914 0.111 0.000 2.932 37 V HA 1.100 5.220 4.120 -0.000 0.000 0.307 37 V C -0.417 175.759 176.094 0.137 0.000 1.147 37 V CA -0.391 61.992 62.300 0.138 0.000 0.951 37 V CB 1.638 33.510 31.823 0.081 0.000 1.031 37 V HN 1.349 nan 8.190 nan 0.000 0.426 38 G N 0.882 109.787 108.800 0.176 0.000 2.646 38 G HA2 0.602 4.562 3.960 -0.000 0.000 0.291 38 G HA3 0.602 4.562 3.960 -0.000 0.000 0.291 38 G C -1.778 173.122 174.900 -0.000 0.000 1.445 38 G CA -0.230 44.873 45.100 0.004 0.000 0.814 38 G HN 1.551 nan 8.290 nan 0.000 0.495 39 V N 1.272 121.134 119.914 -0.086 0.000 2.439 39 V HA 0.637 4.756 4.120 -0.000 0.000 0.282 39 V C -0.785 175.172 176.094 -0.228 0.000 1.039 39 V CA -0.877 61.396 62.300 -0.046 0.000 0.913 39 V CB 1.132 32.927 31.823 -0.047 0.000 0.983 39 V HN 0.661 nan 8.190 nan 0.000 0.460 40 W N 8.074 129.375 121.300 0.002 0.000 2.227 40 W HA 0.435 5.095 4.660 0.000 0.000 0.308 40 W C -0.047 176.452 176.519 -0.034 0.000 0.882 40 W CA -0.698 56.640 57.345 -0.011 0.000 1.707 40 W CB 0.920 30.383 29.460 0.005 0.000 1.782 40 W HN 0.511 nan 8.180 nan 0.000 0.385 41 I N 1.356 121.933 120.570 0.013 0.000 2.872 41 I HA -0.003 4.167 4.170 -0.000 0.000 0.291 41 I C 1.527 177.682 176.117 0.063 0.000 1.216 41 I CA 0.750 62.040 61.300 -0.016 0.000 1.424 41 I CB 0.352 38.272 38.000 -0.132 0.000 1.351 41 I HN 0.334 nan 8.210 nan 0.000 0.592 42 G N 4.829 113.640 108.800 0.018 0.000 3.882 42 G HA2 0.537 4.497 3.960 -0.000 0.000 0.283 42 G HA3 0.537 4.497 3.960 -0.000 0.000 0.283 42 G C 0.069 174.835 174.900 -0.223 0.000 1.283 42 G CA -0.091 45.019 45.100 0.017 0.000 1.402 42 G HN 0.761 nan 8.290 nan 0.000 0.618 43 A N -0.535 122.199 122.820 -0.144 0.000 2.356 43 A HA 1.026 5.346 4.320 -0.000 0.000 0.323 43 A C 0.362 177.994 177.584 0.080 0.000 1.119 43 A CA -0.064 51.779 52.037 -0.322 0.000 0.790 43 A CB 1.988 20.965 19.000 -0.039 0.000 1.273 43 A HN 1.053 nan 8.150 nan 0.000 0.452 44 G N -0.914 107.998 108.800 0.187 0.000 2.677 44 G HA2 0.469 4.429 3.960 -0.000 0.000 0.283 44 G HA3 0.469 4.429 3.960 -0.000 0.000 0.283 44 G C 0.775 175.863 174.900 0.313 0.000 1.221 44 G CA 0.635 45.937 45.100 0.336 0.000 0.851 44 G HN 1.415 nan 8.290 nan 0.000 0.504 45 S N -0.518 115.313 115.700 0.219 0.000 2.406 45 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 45 S C 2.082 176.745 174.600 0.105 0.000 1.030 45 S CA 1.284 59.564 58.200 0.132 0.000 0.958 45 S CB -0.198 63.033 63.200 0.051 0.000 0.811 45 S HN 0.594 nan 8.310 nan 0.000 0.489 46 R N 0.341 120.888 120.500 0.078 0.000 2.103 46 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 46 R C 1.584 177.846 176.300 -0.064 0.000 1.142 46 R CA 1.737 57.799 56.100 -0.064 0.000 0.960 46 R CB -0.518 29.667 30.300 -0.192 0.000 0.858 46 R HN 0.544 nan 8.270 nan 0.000 0.439 47 Y N 0.946 121.227 120.300 -0.032 0.000 2.639 47 Y HA -0.006 4.543 4.550 -0.000 0.000 0.297 47 Y C 0.415 176.298 175.900 -0.029 0.000 1.151 47 Y CA 0.492 58.548 58.100 -0.074 0.000 1.335 47 Y CB -0.051 38.242 38.460 -0.280 0.000 0.994 47 Y HN 0.170 nan 8.280 nan 0.000 0.548 48 E N 0.729 121.024 120.200 0.159 0.000 2.314 48 E HA 0.162 4.512 4.350 -0.000 0.000 0.262 48 E C -0.187 176.482 176.600 0.116 0.000 1.093 48 E CA -0.479 56.026 56.400 0.175 0.000 0.908 48 E CB 0.741 30.536 29.700 0.157 0.000 1.091 48 E HN 0.451 nan 8.360 nan 0.000 0.425 49 N N -0.257 118.513 118.700 0.116 0.000 2.938 49 N HA 0.061 4.801 4.740 -0.000 0.000 0.335 49 N C 0.763 176.312 175.510 0.065 0.000 1.358 49 N CA -0.708 52.389 53.050 0.077 0.000 0.812 49 N CB 0.695 39.228 38.487 0.076 0.000 1.233 49 N HN 0.425 nan 8.380 nan 0.000 0.593 50 E N 0.234 120.465 120.200 0.052 0.000 2.216 50 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 50 E C 1.034 177.666 176.600 0.052 0.000 0.988 50 E CA 1.065 57.493 56.400 0.047 0.000 0.834 50 E CB 0.107 29.830 29.700 0.037 0.000 0.772 50 E HN 0.520 nan 8.360 nan 0.000 0.479 51 K N 0.627 121.060 120.400 0.056 0.000 2.314 51 K HA -0.007 4.313 4.320 -0.000 0.000 0.198 51 K C 1.023 177.665 176.600 0.071 0.000 1.045 51 K CA 0.713 57.034 56.287 0.057 0.000 0.988 51 K CB 0.176 32.703 32.500 0.045 0.000 0.783 51 K HN 0.044 nan 8.250 nan 0.000 0.484 52 N N 0.425 119.176 118.700 0.085 0.000 2.535 52 N HA -0.039 4.701 4.740 -0.000 0.000 0.294 52 N C -1.232 174.336 175.510 0.097 0.000 1.408 52 N CA -0.204 52.907 53.050 0.102 0.000 0.927 52 N CB -0.441 38.132 38.487 0.144 0.000 1.276 52 N HN 0.024 nan 8.380 nan 0.000 0.505 53 N N 0.030 118.775 118.700 0.074 0.000 2.411 53 N HA 0.375 5.115 4.740 -0.000 0.000 0.259 53 N C 0.525 176.061 175.510 0.042 0.000 1.103 53 N CA 0.647 53.728 53.050 0.053 0.000 0.954 53 N CB 0.365 38.876 38.487 0.041 0.000 1.085 53 N HN 0.510 nan 8.380 nan 0.000 0.485 54 G N 2.704 111.516 108.800 0.019 0.000 2.650 54 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.193 54 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.193 54 G C 0.835 175.730 174.900 -0.007 0.000 2.403 54 G CA 0.300 45.416 45.100 0.028 0.000 1.493 54 G HN 0.826 nan 8.290 nan 0.000 0.459 55 A N 0.403 123.203 122.820 -0.033 0.000 1.698 55 A HA -0.245 4.075 4.320 -0.000 0.000 0.315 55 A C 3.331 180.588 177.584 -0.544 0.000 3.574 55 A CA 4.664 56.542 52.037 -0.264 0.000 0.952 55 A CB -1.754 17.019 19.000 -0.379 0.000 0.759 55 A HN 2.430 nan 8.150 nan 0.000 0.516 56 G N -3.127 105.096 108.800 -0.961 0.000 2.626 56 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.224 56 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.224 56 G C 1.388 176.255 174.900 -0.054 0.000 1.095 56 G CA 1.987 46.708 45.100 -0.633 0.000 0.738 56 G HN 0.754 nan 8.290 nan 0.000 0.600 57 Y N -0.658 119.534 120.300 -0.180 0.000 2.239 57 Y HA 0.313 4.863 4.550 -0.000 0.000 0.293 57 Y C 2.341 178.159 175.900 -0.137 0.000 1.126 57 Y CA 0.068 58.080 58.100 -0.146 0.000 1.128 57 Y CB -0.580 37.761 38.460 -0.199 0.000 1.066 57 Y HN 0.155 nan 8.280 nan 0.000 0.516 58 F N -0.739 119.124 119.950 -0.144 0.000 2.225 58 F HA -0.294 4.233 4.527 -0.000 0.000 0.302 58 F C 1.998 177.730 175.800 -0.113 0.000 1.068 58 F CA 1.079 58.980 58.000 -0.165 0.000 1.327 58 F CB 0.089 39.032 39.000 -0.095 0.000 1.043 58 F HN -0.074 nan 8.300 nan 0.000 0.506 59 V N -0.591 119.382 119.914 0.098 0.000 2.535 59 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 59 V C 2.141 178.314 176.094 0.132 0.000 1.045 59 V CA 1.702 64.044 62.300 0.071 0.000 1.058 59 V CB -0.254 31.568 31.823 -0.001 0.000 0.689 59 V HN 0.289 nan 8.190 nan 0.000 0.461 60 E N -0.643 119.636 120.200 0.131 0.000 2.265 60 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 60 E C 1.996 178.642 176.600 0.076 0.000 0.996 60 E CA 1.217 57.707 56.400 0.150 0.000 0.832 60 E CB -0.054 29.653 29.700 0.012 0.000 0.756 60 E HN 0.750 nan 8.360 nan 0.000 0.491 61 H N -0.602 118.397 119.070 -0.120 0.000 2.343 61 H HA 0.051 4.606 4.556 -0.000 0.000 0.303 61 H C 1.770 177.083 175.328 -0.025 0.000 1.068 61 H CA 0.676 56.661 56.048 -0.106 0.000 1.359 61 H CB 0.356 30.032 29.762 -0.143 0.000 1.402 61 H HN 0.118 nan 8.280 nan 0.000 0.515 62 L N 0.641 121.941 121.223 0.129 0.000 2.629 62 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 62 L C 1.827 178.647 176.870 -0.083 0.000 1.151 62 L CA -0.206 54.660 54.840 0.044 0.000 0.924 62 L CB 0.318 42.414 42.059 0.061 0.000 1.137 62 L HN 0.211 nan 8.230 nan 0.000 0.457 63 A N -0.946 121.736 122.820 -0.231 0.000 2.259 63 A HA 0.149 4.469 4.320 -0.000 0.000 0.208 63 A C 1.277 178.444 177.584 -0.695 0.000 1.201 63 A CA 0.590 52.295 52.037 -0.553 0.000 0.824 63 A CB -0.423 18.088 19.000 -0.815 0.000 0.838 63 A HN 0.489 nan 8.150 nan 0.000 0.485 64 F N -2.243 117.692 119.950 -0.025 0.000 2.915 64 F HA 0.216 4.743 4.527 -0.000 0.000 0.347 64 F C 0.914 176.832 175.800 0.198 0.000 1.104 64 F CA -0.404 57.662 58.000 0.111 0.000 1.126 64 F CB 0.894 39.856 39.000 -0.064 0.000 1.145 64 F HN -0.115 nan 8.300 nan 0.000 0.541 65 K N 1.354 121.887 120.400 0.222 0.000 2.596 65 K HA 0.437 4.757 4.320 -0.000 0.000 0.211 65 K C 0.455 177.120 176.600 0.109 0.000 1.046 65 K CA 0.262 56.644 56.287 0.158 0.000 1.202 65 K CB 0.026 32.573 32.500 0.079 0.000 0.925 65 K HN 0.283 nan 8.250 nan 0.000 0.486 66 G N -0.536 108.322 108.800 0.096 0.000 2.655 66 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.680 66 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.680 66 G C -0.281 174.445 174.900 -0.291 0.000 1.302 66 G CA -0.540 44.478 45.100 -0.137 0.000 0.872 66 G HN 0.333 nan 8.290 nan 0.000 0.540 67 T N -3.087 111.304 114.554 -0.271 0.000 2.742 67 T HA 0.726 5.076 4.350 -0.000 0.000 0.282 67 T C 1.088 175.720 174.700 -0.113 0.000 1.025 67 T CA 0.174 62.147 62.100 -0.211 0.000 1.020 67 T CB 1.839 70.555 68.868 -0.255 0.000 1.317 67 T HN 0.664 nan 8.240 nan 0.000 0.538 68 K N -0.022 120.327 120.400 -0.085 0.000 2.228 68 K HA 0.102 4.422 4.320 -0.000 0.000 0.202 68 K C 2.197 178.773 176.600 -0.039 0.000 1.051 68 K CA 0.612 56.868 56.287 -0.051 0.000 0.960 68 K CB 0.016 32.491 32.500 -0.041 0.000 0.743 68 K HN 0.420 nan 8.250 nan 0.000 0.458 69 K N 0.979 121.351 120.400 -0.046 0.000 2.007 69 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 69 K C 0.799 177.392 176.600 -0.013 0.000 1.047 69 K CA 0.959 57.230 56.287 -0.026 0.000 0.937 69 K CB 0.164 32.649 32.500 -0.025 0.000 0.718 69 K HN 0.173 nan 8.250 nan 0.000 0.438 70 R N 1.538 122.025 120.500 -0.022 0.000 2.467 70 R HA 0.322 4.662 4.340 -0.000 0.000 0.299 70 R C -2.902 173.410 176.300 0.021 0.000 1.120 70 R CA -1.831 54.282 56.100 0.022 0.000 0.940 70 R CB 1.208 31.552 30.300 0.074 0.000 1.161 70 R HN -0.105 nan 8.270 nan 0.000 0.506 71 P HA -0.122 nan 4.420 nan 0.000 0.281 71 P C 0.815 178.170 177.300 0.092 0.000 1.274 71 P CA -0.414 62.706 63.100 0.033 0.000 0.794 71 P CB 0.547 32.261 31.700 0.024 0.000 1.201 72 C N 0.309 119.659 119.300 0.084 0.000 2.764 72 C HA -0.286 4.174 4.460 -0.000 0.000 0.274 72 C C 2.980 178.047 174.990 0.129 0.000 1.135 72 C CA 3.232 62.318 59.018 0.114 0.000 1.792 72 C CB -1.897 25.883 27.740 0.067 0.000 1.730 72 C HN 0.694 nan 8.230 nan 0.000 0.385 73 A N 0.490 123.355 122.820 0.075 0.000 1.882 73 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 73 A C 2.504 180.132 177.584 0.073 0.000 1.253 73 A CA 4.103 56.173 52.037 0.054 0.000 0.664 73 A CB -1.690 17.329 19.000 0.033 0.000 0.838 73 A HN 1.473 nan 8.150 nan 0.000 0.460 74 A N -1.364 121.506 122.820 0.084 0.000 1.909 74 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 74 A C 2.068 179.748 177.584 0.160 0.000 1.223 74 A CA 2.360 54.456 52.037 0.097 0.000 0.658 74 A CB -0.938 18.116 19.000 0.089 0.000 0.831 74 A HN 0.907 nan 8.150 nan 0.000 0.462 75 F N 0.828 120.793 119.950 0.025 0.000 2.010 75 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 75 F C 2.261 178.087 175.800 0.042 0.000 1.146 75 F CA 2.121 60.147 58.000 0.042 0.000 1.181 75 F CB -1.114 37.919 39.000 0.055 0.000 0.965 75 F HN 0.442 nan 8.300 nan 0.000 0.480 76 E N 0.318 120.454 120.200 -0.107 0.000 2.065 76 E HA -0.330 4.020 4.350 -0.000 0.000 0.201 76 E C 2.292 178.802 176.600 -0.149 0.000 1.016 76 E CA 1.909 58.163 56.400 -0.244 0.000 0.818 76 E CB -0.436 29.195 29.700 -0.115 0.000 0.749 76 E HN 0.394 nan 8.360 nan 0.000 0.453 77 K N 1.115 121.483 120.400 -0.053 0.000 2.000 77 K HA -0.304 4.016 4.320 -0.000 0.000 0.218 77 K C 2.230 178.807 176.600 -0.038 0.000 1.053 77 K CA 2.057 58.324 56.287 -0.033 0.000 0.946 77 K CB -0.186 32.313 32.500 -0.001 0.000 0.723 77 K HN 0.072 nan 8.250 nan 0.000 0.446 78 E N -0.042 120.151 120.200 -0.012 0.000 2.219 78 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 78 E C 1.752 178.326 176.600 -0.044 0.000 0.998 78 E CA 1.256 57.654 56.400 -0.003 0.000 0.818 78 E CB 0.174 29.905 29.700 0.052 0.000 0.741 78 E HN 0.233 nan 8.360 nan 0.000 0.477 79 V N 0.780 120.622 119.914 -0.120 0.000 2.300 79 V HA -0.176 3.944 4.120 -0.000 0.000 0.241 79 V C 2.044 178.075 176.094 -0.104 0.000 1.034 79 V CA 1.890 64.095 62.300 -0.159 0.000 1.021 79 V CB -0.496 31.125 31.823 -0.336 0.000 0.662 79 V HN 0.242 nan 8.190 nan 0.000 0.458 80 E N 1.317 121.452 120.200 -0.108 0.000 2.023 80 E HA -0.221 4.128 4.350 -0.000 0.000 0.196 80 E C 2.289 178.867 176.600 -0.037 0.000 1.003 80 E CA 1.891 58.251 56.400 -0.066 0.000 0.809 80 E CB -0.393 29.263 29.700 -0.072 0.000 0.755 80 E HN 0.699 nan 8.360 nan 0.000 0.449 81 S N 1.357 117.035 115.700 -0.037 0.000 2.461 81 S HA -0.221 4.249 4.470 -0.000 0.000 0.246 81 S C 2.018 176.606 174.600 -0.020 0.000 1.007 81 S CA 1.644 59.830 58.200 -0.023 0.000 0.976 81 S CB -0.579 62.610 63.200 -0.019 0.000 0.763 81 S HN 0.391 nan 8.310 nan 0.000 0.508 82 M N -1.104 118.481 119.600 -0.026 0.000 2.371 82 M HA 0.514 4.994 4.480 -0.000 0.000 0.246 82 M C 1.325 177.610 176.300 -0.025 0.000 1.103 82 M CA 0.479 55.764 55.300 -0.026 0.000 1.010 82 M CB -0.110 32.471 32.600 -0.031 0.000 1.457 82 M HN 0.317 nan 8.290 nan 0.000 0.486 83 G N 1.672 110.464 108.800 -0.013 0.000 2.176 83 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.252 83 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.252 83 G C 0.043 174.947 174.900 0.006 0.000 1.024 83 G CA 0.210 45.314 45.100 0.007 0.000 0.755 83 G HN 0.958 nan 8.290 nan 0.000 0.507 84 A N -0.028 122.795 122.820 0.005 0.000 2.306 84 A HA 0.737 5.056 4.320 -0.000 0.000 0.314 84 A C 0.042 177.703 177.584 0.128 0.000 1.164 84 A CA -0.503 51.528 52.037 -0.009 0.000 0.822 84 A CB 0.567 19.523 19.000 -0.072 0.000 1.130 84 A HN 0.548 nan 8.150 nan 0.000 0.496 85 H N 1.395 120.428 119.070 -0.060 0.000 2.640 85 H HA 0.288 4.843 4.556 -0.000 0.000 0.297 85 H C -1.482 173.825 175.328 -0.036 0.000 1.073 85 H CA -0.313 55.709 56.048 -0.043 0.000 1.305 85 H CB 0.887 30.649 29.762 0.001 0.000 1.404 85 H HN 0.522 nan 8.280 nan 0.000 0.459 86 F N 4.181 124.024 119.950 -0.179 0.000 2.385 86 F HA 0.251 4.778 4.527 -0.000 0.000 0.360 86 F C -0.083 175.388 175.800 -0.549 0.000 1.122 86 F CA -0.950 56.843 58.000 -0.346 0.000 1.090 86 F CB 0.636 39.347 39.000 -0.482 0.000 1.150 86 F HN 0.631 nan 8.300 nan 0.000 0.472 87 N N 2.796 121.530 118.700 0.056 0.000 2.825 87 N HA 0.770 5.510 4.740 -0.000 0.000 0.253 87 N C -0.953 174.314 175.510 -0.404 0.000 1.426 87 N CA -0.042 52.889 53.050 -0.198 0.000 0.851 87 N CB 1.945 40.349 38.487 -0.137 0.000 1.470 87 N HN 0.790 nan 8.380 nan 0.000 0.517 88 G N -0.913 107.741 108.800 -0.244 0.000 2.428 88 G HA2 0.485 4.444 3.960 -0.000 0.000 0.305 88 G HA3 0.485 4.444 3.960 -0.000 0.000 0.305 88 G C -2.077 172.744 174.900 -0.132 0.000 1.260 88 G CA 0.071 44.913 45.100 -0.430 0.000 0.853 88 G HN 1.015 nan 8.290 nan 0.000 0.480 89 Y N -3.052 117.088 120.300 -0.267 0.000 2.953 89 Y HA 0.831 5.381 4.550 -0.000 0.000 0.321 89 Y C -0.623 175.184 175.900 -0.155 0.000 1.514 89 Y CA -0.849 57.183 58.100 -0.113 0.000 1.091 89 Y CB 1.331 39.824 38.460 0.054 0.000 1.700 89 Y HN 1.115 nan 8.280 nan 0.000 0.436 90 T N 1.369 116.192 114.554 0.449 0.000 3.634 90 T HA 0.467 4.817 4.350 -0.000 0.000 0.319 90 T C -0.718 174.152 174.700 0.284 0.000 0.773 90 T CA 0.058 62.359 62.100 0.335 0.000 1.085 90 T CB -0.457 68.567 68.868 0.260 0.000 1.025 90 T HN 1.309 nan 8.240 nan 0.000 0.483 91 S N 4.260 120.132 115.700 0.288 0.000 2.481 91 S HA 0.504 4.974 4.470 -0.000 0.000 0.267 91 S C 1.558 176.274 174.600 0.193 0.000 1.174 91 S CA -0.765 57.537 58.200 0.171 0.000 1.027 91 S CB 0.635 63.918 63.200 0.139 0.000 1.117 91 S HN 0.699 nan 8.310 nan 0.000 0.495 92 R N 1.280 121.902 120.500 0.204 0.000 2.075 92 R HA 0.022 4.361 4.340 -0.000 0.000 0.232 92 R C 0.355 176.810 176.300 0.259 0.000 1.126 92 R CA 1.579 57.791 56.100 0.186 0.000 0.963 92 R CB -0.306 30.087 30.300 0.156 0.000 0.858 92 R HN 0.890 nan 8.270 nan 0.000 0.435 93 E N 0.415 120.829 120.200 0.358 0.000 3.626 93 E HA 0.190 4.540 4.350 -0.000 0.000 0.245 93 E C -1.130 175.719 176.600 0.415 0.000 1.236 93 E CA -0.427 56.241 56.400 0.447 0.000 1.072 93 E CB 0.810 30.747 29.700 0.395 0.000 1.309 93 E HN 0.025 nan 8.360 nan 0.000 0.400 94 Q N 1.093 121.105 119.800 0.353 0.000 3.293 94 Q HA 0.080 4.420 4.340 -0.000 0.000 0.169 94 Q C -1.652 174.564 176.000 0.360 0.000 0.959 94 Q CA -0.005 55.995 55.803 0.328 0.000 1.272 94 Q CB 0.897 29.849 28.738 0.356 0.000 1.677 94 Q HN 0.404 nan 8.270 nan 0.000 0.616 95 T N 1.344 116.040 114.554 0.236 0.000 2.938 95 T HA 1.037 5.387 4.350 -0.000 0.000 0.285 95 T C -1.008 173.562 174.700 -0.215 0.000 1.028 95 T CA -0.017 62.132 62.100 0.082 0.000 1.005 95 T CB 1.760 70.713 68.868 0.141 0.000 1.157 95 T HN 0.841 nan 8.240 nan 0.000 0.550 96 A N 1.072 123.445 122.820 -0.745 0.000 2.583 96 A HA 0.628 4.948 4.320 -0.000 0.000 0.298 96 A C -2.172 174.746 177.584 -1.110 0.000 1.055 96 A CA -0.846 50.630 52.037 -0.935 0.000 0.714 96 A CB 0.680 18.860 19.000 -1.367 0.000 1.277 96 A HN 0.586 nan 8.150 nan 0.000 0.406 97 F N 2.086 121.754 119.950 -0.469 0.000 2.499 97 F HA 0.668 5.195 4.527 -0.000 0.000 0.333 97 F C -0.222 175.545 175.800 -0.054 0.000 1.138 97 F CA -0.474 57.435 58.000 -0.152 0.000 0.945 97 F CB 1.654 40.649 39.000 -0.008 0.000 1.181 97 F HN 0.658 nan 8.300 nan 0.000 0.435 98 Y N 1.139 121.534 120.300 0.159 0.000 2.576 98 Y HA 0.916 5.466 4.550 -0.000 0.000 0.346 98 Y C -1.465 174.401 175.900 -0.056 0.000 1.018 98 Y CA -2.202 55.856 58.100 -0.070 0.000 1.050 98 Y CB 1.447 39.752 38.460 -0.258 0.000 1.280 98 Y HN 0.408 nan 8.280 nan 0.000 0.474 99 I N 2.051 122.603 120.570 -0.029 0.000 2.689 99 I HA 0.426 4.596 4.170 -0.000 0.000 0.299 99 I C -0.982 175.166 176.117 0.052 0.000 1.059 99 I CA -1.265 59.944 61.300 -0.151 0.000 1.055 99 I CB 2.528 40.223 38.000 -0.509 0.000 1.243 99 I HN 0.572 nan 8.210 nan 0.000 0.425 100 K N 4.376 124.816 120.400 0.067 0.000 2.263 100 K HA 0.812 5.132 4.320 -0.000 0.000 0.272 100 K C -0.845 175.718 176.600 -0.062 0.000 1.033 100 K CA -0.349 55.956 56.287 0.030 0.000 0.884 100 K CB 2.064 34.588 32.500 0.039 0.000 1.107 100 K HN 0.743 nan 8.250 nan 0.000 0.460 101 A N 2.863 125.646 122.820 -0.062 0.000 2.602 101 A HA 0.503 4.823 4.320 -0.000 0.000 0.290 101 A C -1.165 176.383 177.584 -0.060 0.000 1.114 101 A CA -0.950 51.041 52.037 -0.077 0.000 0.683 101 A CB 0.651 19.605 19.000 -0.076 0.000 1.281 101 A HN 0.614 nan 8.150 nan 0.000 0.416 102 L N 1.074 122.262 121.223 -0.058 0.000 2.490 102 L HA 0.122 4.462 4.340 -0.000 0.000 0.274 102 L C 1.591 178.442 176.870 -0.032 0.000 1.201 102 L CA -0.122 54.692 54.840 -0.043 0.000 0.869 102 L CB 0.211 42.247 42.059 -0.039 0.000 1.123 102 L HN 0.777 nan 8.230 nan 0.000 0.484 103 S N 1.213 116.899 115.700 -0.024 0.000 2.441 103 S HA -0.246 4.224 4.470 -0.000 0.000 0.242 103 S C 1.836 176.426 174.600 -0.016 0.000 1.018 103 S CA 1.748 59.939 58.200 -0.015 0.000 0.988 103 S CB -0.247 62.948 63.200 -0.009 0.000 0.778 103 S HN 0.731 nan 8.310 nan 0.000 0.498 104 K N 1.650 122.038 120.400 -0.019 0.000 1.973 104 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 104 K C 1.265 177.851 176.600 -0.023 0.000 1.047 104 K CA 1.932 58.208 56.287 -0.018 0.000 0.937 104 K CB -0.321 32.168 32.500 -0.019 0.000 0.721 104 K HN 0.124 nan 8.250 nan 0.000 0.440 105 D N 1.220 121.602 120.400 -0.030 0.000 2.357 105 D HA -0.213 4.427 4.640 -0.000 0.000 0.216 105 D C 1.764 178.038 176.300 -0.044 0.000 0.973 105 D CA 0.729 54.706 54.000 -0.038 0.000 0.912 105 D CB -0.191 40.581 40.800 -0.047 0.000 0.900 105 D HN 0.348 nan 8.370 nan 0.000 0.501 106 M N 1.182 120.761 119.600 -0.034 0.000 2.492 106 M HA -0.239 4.241 4.480 -0.000 0.000 0.253 106 M C -1.192 175.082 176.300 -0.044 0.000 1.038 106 M CA 2.352 57.634 55.300 -0.029 0.000 1.046 106 M CB -1.664 30.928 32.600 -0.013 0.000 1.330 106 M HN 0.058 nan 8.290 nan 0.000 0.440 107 P HA -0.138 nan 4.420 nan 0.000 0.214 107 P C 1.314 178.544 177.300 -0.117 0.000 1.162 107 P CA 1.706 64.769 63.100 -0.060 0.000 0.871 107 P CB -0.367 31.318 31.700 -0.024 0.000 0.783 108 K N 0.695 121.042 120.400 -0.089 0.000 2.074 108 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 108 K C 2.010 178.528 176.600 -0.136 0.000 1.048 108 K CA 1.571 57.796 56.287 -0.103 0.000 0.926 108 K CB -1.487 30.979 32.500 -0.057 0.000 0.713 108 K HN -0.099 nan 8.250 nan 0.000 0.444 109 V N 0.048 119.891 119.914 -0.118 0.000 2.219 109 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 109 V C 2.331 178.324 176.094 -0.167 0.000 1.053 109 V CA 2.125 64.345 62.300 -0.133 0.000 1.009 109 V CB -0.762 30.991 31.823 -0.117 0.000 0.636 109 V HN 0.203 nan 8.190 nan 0.000 0.445 110 V N -0.007 119.801 119.914 -0.177 0.000 2.277 110 V HA -0.432 3.688 4.120 -0.000 0.000 0.255 110 V C 2.454 178.277 176.094 -0.453 0.000 1.074 110 V CA 2.641 64.794 62.300 -0.245 0.000 1.058 110 V CB -0.837 30.850 31.823 -0.228 0.000 0.656 110 V HN 0.733 nan 8.190 nan 0.000 0.449 111 E N 0.076 119.918 120.200 -0.596 0.000 2.033 111 E HA -0.262 4.087 4.350 -0.000 0.000 0.199 111 E C 2.148 178.556 176.600 -0.320 0.000 1.011 111 E CA 2.204 58.153 56.400 -0.751 0.000 0.815 111 E CB -0.220 29.128 29.700 -0.586 0.000 0.755 111 E HN 0.615 nan 8.360 nan 0.000 0.451 112 L N 0.636 121.771 121.223 -0.146 0.000 1.963 112 L HA -0.295 4.045 4.340 -0.000 0.000 0.220 112 L C 2.795 179.720 176.870 0.092 0.000 1.076 112 L CA 1.578 56.451 54.840 0.054 0.000 0.772 112 L CB -0.996 41.149 42.059 0.145 0.000 0.892 112 L HN 0.254 nan 8.230 nan 0.000 0.435 113 L N 0.022 121.282 121.223 0.062 0.000 2.030 113 L HA -0.336 4.004 4.340 -0.000 0.000 0.222 113 L C 2.925 179.893 176.870 0.163 0.000 1.082 113 L CA 1.647 56.586 54.840 0.165 0.000 0.785 113 L CB -1.065 41.087 42.059 0.155 0.000 0.895 113 L HN 0.388 nan 8.230 nan 0.000 0.439 114 A N -0.441 122.402 122.820 0.038 0.000 1.940 114 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 114 A C 1.958 179.576 177.584 0.057 0.000 1.176 114 A CA 2.112 54.209 52.037 0.099 0.000 0.631 114 A CB -0.624 18.071 19.000 -0.508 0.000 0.814 114 A HN 0.486 nan 8.150 nan 0.000 0.446 115 D N -1.173 119.214 120.400 -0.023 0.000 2.363 115 D HA 0.019 4.658 4.640 -0.000 0.000 0.220 115 D C 1.414 177.645 176.300 -0.114 0.000 0.994 115 D CA 0.936 54.903 54.000 -0.055 0.000 0.890 115 D CB 0.188 40.942 40.800 -0.077 0.000 0.906 115 D HN 0.200 nan 8.370 nan 0.000 0.530 116 V N -0.323 119.530 119.914 -0.101 0.000 2.788 116 V HA -0.053 4.067 4.120 -0.000 0.000 0.241 116 V C 2.579 178.535 176.094 -0.229 0.000 1.083 116 V CA 0.965 63.132 62.300 -0.221 0.000 1.103 116 V CB 0.227 31.904 31.823 -0.243 0.000 0.800 116 V HN 0.247 nan 8.190 nan 0.000 0.476 117 V N -0.995 118.811 119.914 -0.180 0.000 2.427 117 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 117 V C 1.927 178.049 176.094 0.047 0.000 1.051 117 V CA 1.903 64.097 62.300 -0.176 0.000 1.048 117 V CB -0.703 31.007 31.823 -0.188 0.000 0.666 117 V HN 0.569 nan 8.190 nan 0.000 0.456 118 Q N 0.752 120.578 119.800 0.043 0.000 2.103 118 Q HA 0.171 4.511 4.340 -0.000 0.000 0.193 118 Q C 0.669 176.682 176.000 0.022 0.000 0.986 118 Q CA 0.832 56.674 55.803 0.064 0.000 0.834 118 Q CB -0.066 28.721 28.738 0.082 0.000 0.915 118 Q HN 0.564 nan 8.270 nan 0.000 0.483 119 N N 1.153 119.846 118.700 -0.013 0.000 3.331 119 N HA 0.100 4.840 4.740 -0.000 0.000 0.303 119 N C -1.020 174.439 175.510 -0.086 0.000 1.326 119 N CA 0.030 53.056 53.050 -0.041 0.000 1.207 119 N CB 0.121 38.583 38.487 -0.041 0.000 1.477 119 N HN 0.179 nan 8.380 nan 0.000 0.541 120 C N 0.813 120.063 119.300 -0.082 0.000 2.576 120 C HA 0.363 4.822 4.460 -0.000 0.000 0.401 120 C C 2.112 177.042 174.990 -0.099 0.000 1.314 120 C CA -0.489 58.457 59.018 -0.121 0.000 1.855 120 C CB -0.704 26.974 27.740 -0.104 0.000 2.537 120 C HN 0.717 nan 8.230 nan 0.000 0.578 121 A N 5.232 127.984 122.820 -0.114 0.000 1.869 121 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 121 A C 1.529 179.075 177.584 -0.064 0.000 1.203 121 A CA 2.085 54.073 52.037 -0.080 0.000 0.638 121 A CB -0.818 18.137 19.000 -0.074 0.000 0.831 121 A HN 1.351 nan 8.150 nan 0.000 0.450 122 L N -1.605 119.580 121.223 -0.064 0.000 3.717 122 L HA -0.183 4.156 4.340 -0.000 0.000 0.414 122 L C 0.041 176.879 176.870 -0.052 0.000 1.228 122 L CA 0.161 54.962 54.840 -0.063 0.000 0.918 122 L CB -2.094 39.920 42.059 -0.076 0.000 1.865 122 L HN 0.615 nan 8.230 nan 0.000 0.922 123 E N 1.386 121.566 120.200 -0.035 0.000 2.493 123 E HA -0.062 4.288 4.350 -0.000 0.000 0.255 123 E C 1.160 177.746 176.600 -0.024 0.000 0.999 123 E CA 0.503 56.888 56.400 -0.024 0.000 0.934 123 E CB 0.700 30.393 29.700 -0.010 0.000 0.940 123 E HN 0.317 nan 8.360 nan 0.000 0.473 124 E N 2.403 122.586 120.200 -0.028 0.000 2.472 124 E HA -0.128 4.222 4.350 -0.000 0.000 0.200 124 E C 0.515 177.110 176.600 -0.008 0.000 1.046 124 E CA 0.733 57.115 56.400 -0.029 0.000 0.871 124 E CB 0.257 29.939 29.700 -0.031 0.000 0.806 124 E HN 0.500 nan 8.360 nan 0.000 0.533 125 S N 0.150 115.850 115.700 -0.001 0.000 2.478 125 S HA -0.066 4.404 4.470 -0.000 0.000 0.222 125 S C 1.669 176.282 174.600 0.021 0.000 1.008 125 S CA 0.312 58.517 58.200 0.009 0.000 0.928 125 S CB 0.117 63.321 63.200 0.007 0.000 0.781 125 S HN 0.165 nan 8.310 nan 0.000 0.518 126 Q N 1.321 121.134 119.800 0.022 0.000 2.212 126 Q HA 0.239 4.579 4.340 -0.000 0.000 0.199 126 Q C 1.752 177.798 176.000 0.076 0.000 0.950 126 Q CA 0.899 56.726 55.803 0.040 0.000 0.863 126 Q CB -0.260 28.498 28.738 0.033 0.000 0.944 126 Q HN 0.498 nan 8.270 nan 0.000 0.465 127 I N 0.458 121.064 120.570 0.060 0.000 2.133 127 I HA -0.211 3.959 4.170 -0.000 0.000 0.238 127 I C 1.602 177.822 176.117 0.172 0.000 1.074 127 I CA 1.080 62.441 61.300 0.101 0.000 1.342 127 I CB -0.173 37.788 38.000 -0.065 0.000 1.053 127 I HN 0.177 nan 8.210 nan 0.000 0.404 128 E N 0.732 120.989 120.200 0.094 0.000 2.510 128 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 128 E C 1.645 178.298 176.600 0.088 0.000 1.072 128 E CA 0.741 57.197 56.400 0.094 0.000 0.883 128 E CB -0.088 29.643 29.700 0.052 0.000 0.818 128 E HN 0.496 nan 8.360 nan 0.000 0.548 129 K N 0.366 120.822 120.400 0.094 0.000 2.286 129 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 129 K C 1.485 178.129 176.600 0.074 0.000 1.078 129 K CA 0.046 56.370 56.287 0.062 0.000 0.957 129 K CB 0.407 32.932 32.500 0.042 0.000 1.018 129 K HN -0.192 nan 8.250 nan 0.000 0.484 130 E N 1.327 121.607 120.200 0.134 0.000 2.401 130 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 130 E C 1.772 178.398 176.600 0.044 0.000 1.023 130 E CA 0.642 57.125 56.400 0.138 0.000 0.859 130 E CB 0.029 29.929 29.700 0.333 0.000 0.780 130 E HN 0.285 nan 8.360 nan 0.000 0.523 131 R N 0.042 120.628 120.500 0.144 0.000 2.064 131 R HA -0.074 4.266 4.340 -0.000 0.000 0.228 131 R C 2.374 178.664 176.300 -0.017 0.000 1.144 131 R CA 1.517 57.667 56.100 0.083 0.000 0.932 131 R CB -0.578 29.830 30.300 0.180 0.000 0.833 131 R HN 0.189 nan 8.270 nan 0.000 0.429 132 G N -0.108 108.700 108.800 0.014 0.000 2.462 132 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 132 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 132 G C 1.377 176.271 174.900 -0.011 0.000 1.121 132 G CA 0.792 45.890 45.100 -0.003 0.000 0.758 132 G HN 0.242 nan 8.290 nan 0.000 0.559 133 V N 1.113 121.021 119.914 -0.011 0.000 2.358 133 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 133 V C 2.784 178.898 176.094 0.034 0.000 1.047 133 V CA 1.538 63.835 62.300 -0.006 0.000 1.035 133 V CB -0.281 31.518 31.823 -0.041 0.000 0.658 133 V HN 0.430 nan 8.190 nan 0.000 0.452 134 I N -0.541 120.039 120.570 0.016 0.000 2.202 134 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 134 I C 2.342 178.455 176.117 -0.007 0.000 1.091 134 I CA 1.425 62.732 61.300 0.012 0.000 1.368 134 I CB -0.497 37.362 38.000 -0.236 0.000 1.058 134 I HN 0.224 nan 8.210 nan 0.000 0.410 135 L N 0.561 121.757 121.223 -0.045 0.000 2.189 135 L HA -0.273 4.067 4.340 -0.000 0.000 0.214 135 L C 2.651 179.516 176.870 -0.010 0.000 1.097 135 L CA 1.518 56.340 54.840 -0.030 0.000 0.764 135 L CB -0.547 41.493 42.059 -0.031 0.000 0.900 135 L HN 0.394 nan 8.230 nan 0.000 0.436 136 Q N 0.626 120.427 119.800 0.001 0.000 2.089 136 Q HA -0.158 4.182 4.340 -0.000 0.000 0.195 136 Q C 1.841 177.853 176.000 0.018 0.000 0.963 136 Q CA 1.337 57.143 55.803 0.006 0.000 0.834 136 Q CB -0.026 28.714 28.738 0.004 0.000 0.906 136 Q HN 0.414 nan 8.270 nan 0.000 0.452 137 E N -0.010 120.217 120.200 0.045 0.000 2.396 137 E HA -0.137 4.213 4.350 -0.000 0.000 0.200 137 E C 1.639 178.267 176.600 0.047 0.000 1.023 137 E CA 0.674 57.115 56.400 0.069 0.000 0.857 137 E CB 0.008 29.796 29.700 0.147 0.000 0.775 137 E HN 0.402 nan 8.360 nan 0.000 0.525 138 L N 0.429 121.664 121.223 0.021 0.000 2.200 138 L HA -0.039 4.301 4.340 -0.000 0.000 0.200 138 L C 2.188 179.049 176.870 -0.016 0.000 1.072 138 L CA 0.453 55.287 54.840 -0.010 0.000 0.787 138 L CB -0.144 41.900 42.059 -0.024 0.000 0.957 138 L HN -0.032 nan 8.230 nan 0.000 0.459 139 K N 0.479 120.874 120.400 -0.009 0.000 2.218 139 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 139 K C 1.670 178.264 176.600 -0.010 0.000 1.046 139 K CA 1.345 57.626 56.287 -0.010 0.000 0.933 139 K CB -0.051 32.446 32.500 -0.005 0.000 0.728 139 K HN 0.492 nan 8.250 nan 0.000 0.454 140 E N 0.465 120.661 120.200 -0.006 0.000 2.022 140 E HA 0.030 4.380 4.350 -0.000 0.000 0.190 140 E C 2.071 178.661 176.600 -0.017 0.000 0.973 140 E CA 0.439 56.836 56.400 -0.006 0.000 0.816 140 E CB -0.075 29.628 29.700 0.005 0.000 0.781 140 E HN 0.133 nan 8.360 nan 0.000 0.456 141 M N 1.170 120.760 119.600 -0.016 0.000 2.327 141 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 141 M C 1.374 177.637 176.300 -0.061 0.000 1.079 141 M CA 1.189 56.468 55.300 -0.035 0.000 1.056 141 M CB -0.428 32.149 32.600 -0.038 0.000 1.387 141 M HN 0.035 nan 8.290 nan 0.000 0.423 142 D N 0.271 120.636 120.400 -0.057 0.000 2.363 142 D HA -0.055 4.585 4.640 -0.000 0.000 0.226 142 D C 1.147 177.407 176.300 -0.067 0.000 1.020 142 D CA 0.688 54.644 54.000 -0.074 0.000 0.892 142 D CB 0.061 40.828 40.800 -0.054 0.000 0.900 142 D HN 0.208 nan 8.370 nan 0.000 0.531 143 N N 0.098 118.766 118.700 -0.052 0.000 2.203 143 N HA -0.029 4.711 4.740 -0.000 0.000 0.207 143 N C -0.534 174.942 175.510 -0.056 0.000 1.130 143 N CA 0.066 53.090 53.050 -0.044 0.000 0.861 143 N CB 0.580 39.053 38.487 -0.024 0.000 1.005 143 N HN 0.120 nan 8.380 nan 0.000 0.507 144 D N 1.772 122.127 120.400 -0.074 0.000 2.518 144 D HA 0.112 4.752 4.640 -0.000 0.000 0.230 144 D C 1.594 177.811 176.300 -0.138 0.000 1.138 144 D CA -0.312 53.641 54.000 -0.079 0.000 0.964 144 D CB 0.441 41.204 40.800 -0.063 0.000 1.011 144 D HN -0.140 nan 8.370 nan 0.000 0.517 145 M N 1.143 120.614 119.600 -0.214 0.000 2.204 145 M HA -0.249 4.231 4.480 -0.000 0.000 0.255 145 M C 1.868 177.940 176.300 -0.380 0.000 1.073 145 M CA 1.734 56.766 55.300 -0.446 0.000 1.084 145 M CB -1.830 30.161 32.600 -1.016 0.000 1.289 145 M HN 0.297 nan 8.290 nan 0.000 0.419 146 T N 1.162 115.574 114.554 -0.238 0.000 2.620 146 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 146 T C 1.706 176.424 174.700 0.030 0.000 1.044 146 T CA 1.931 64.033 62.100 0.004 0.000 1.161 146 T CB -0.583 68.305 68.868 0.033 0.000 0.862 146 T HN 0.323 nan 8.240 nan 0.000 0.438 147 N N 0.794 119.460 118.700 -0.057 0.000 2.028 147 N HA -0.051 4.689 4.740 -0.000 0.000 0.194 147 N C 2.134 177.618 175.510 -0.045 0.000 1.050 147 N CA 0.991 54.012 53.050 -0.049 0.000 0.848 147 N CB -1.032 37.397 38.487 -0.096 0.000 1.038 147 N HN 0.171 nan 8.380 nan 0.000 0.423 148 V N 1.542 121.360 119.914 -0.159 0.000 2.418 148 V HA -0.307 3.813 4.120 -0.000 0.000 0.258 148 V C 2.245 178.155 176.094 -0.306 0.000 1.088 148 V CA 1.995 64.098 62.300 -0.329 0.000 1.091 148 V CB -0.944 30.680 31.823 -0.332 0.000 0.669 148 V HN 0.419 nan 8.190 nan 0.000 0.461 149 T N -0.529 113.975 114.554 -0.084 0.000 2.701 149 T HA -0.119 4.231 4.350 -0.000 0.000 0.263 149 T C 1.579 176.287 174.700 0.014 0.000 1.040 149 T CA 1.759 63.866 62.100 0.013 0.000 1.147 149 T CB -0.341 68.539 68.868 0.019 0.000 0.865 149 T HN 0.399 nan 8.240 nan 0.000 0.426 150 F N 2.017 121.907 119.950 -0.099 0.000 2.126 150 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 150 F C 2.398 178.251 175.800 0.087 0.000 1.096 150 F CA 0.964 58.924 58.000 -0.066 0.000 1.255 150 F CB -0.567 38.371 39.000 -0.103 0.000 0.997 150 F HN 0.133 nan 8.300 nan 0.000 0.479 151 D N -0.911 119.647 120.400 0.263 0.000 2.097 151 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 151 D C 2.347 178.819 176.300 0.287 0.000 0.989 151 D CA 1.474 55.621 54.000 0.244 0.000 0.827 151 D CB -0.829 39.998 40.800 0.046 0.000 0.966 151 D HN 0.355 nan 8.370 nan 0.000 0.456 152 Y N 0.451 120.814 120.300 0.104 0.000 2.128 152 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 152 Y C 2.528 178.459 175.900 0.051 0.000 1.154 152 Y CA 0.128 58.264 58.100 0.059 0.000 1.149 152 Y CB -0.180 38.291 38.460 0.018 0.000 0.976 152 Y HN -0.038 nan 8.280 nan 0.000 0.505 153 L N 0.043 121.378 121.223 0.188 0.000 1.990 153 L HA -0.304 4.035 4.340 -0.000 0.000 0.213 153 L C 1.985 178.912 176.870 0.096 0.000 1.072 153 L CA 2.115 56.978 54.840 0.040 0.000 0.755 153 L CB -1.021 40.957 42.059 -0.136 0.000 0.889 153 L HN 0.190 nan 8.230 nan 0.000 0.432 154 H N -0.635 118.559 119.070 0.208 0.000 2.290 154 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 154 H C 2.165 177.635 175.328 0.236 0.000 1.087 154 H CA 1.375 57.595 56.048 0.287 0.000 1.291 154 H CB -0.234 29.727 29.762 0.333 0.000 1.369 154 H HN 0.563 nan 8.280 nan 0.000 0.492 155 A N -0.767 122.258 122.820 0.341 0.000 2.194 155 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 155 A C 2.189 179.853 177.584 0.134 0.000 1.162 155 A CA 2.187 54.362 52.037 0.229 0.000 0.674 155 A CB -0.448 18.698 19.000 0.242 0.000 0.789 155 A HN 0.475 nan 8.150 nan 0.000 0.470 156 T N -2.778 111.830 114.554 0.089 0.000 2.989 156 T HA 0.388 4.738 4.350 -0.000 0.000 0.250 156 T C 1.930 176.574 174.700 -0.093 0.000 0.981 156 T CA 0.937 63.029 62.100 -0.014 0.000 0.980 156 T CB -0.214 68.623 68.868 -0.052 0.000 1.133 156 T HN 0.461 nan 8.240 nan 0.000 0.489 157 A N 0.023 122.784 122.820 -0.099 0.000 1.972 157 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 157 A C 1.467 178.813 177.584 -0.395 0.000 1.169 157 A CA 1.297 53.147 52.037 -0.313 0.000 0.635 157 A CB -0.636 18.251 19.000 -0.189 0.000 0.810 157 A HN 0.613 nan 8.150 nan 0.000 0.446 158 F N -0.106 119.925 119.950 0.136 0.000 2.706 158 F HA 0.138 4.665 4.527 -0.000 0.000 0.313 158 F C 0.767 176.595 175.800 0.048 0.000 1.096 158 F CA -0.231 57.844 58.000 0.125 0.000 1.219 158 F CB 0.125 39.213 39.000 0.147 0.000 1.051 158 F HN 0.325 nan 8.300 nan 0.000 0.568 159 Q N 0.693 120.585 119.800 0.152 0.000 3.049 159 Q HA -0.093 4.247 4.340 -0.000 0.000 0.398 159 Q C 1.210 177.256 176.000 0.077 0.000 1.264 159 Q CA 0.983 56.837 55.803 0.084 0.000 1.025 159 Q CB -0.193 28.550 28.738 0.008 0.000 1.263 159 Q HN 0.549 nan 8.270 nan 0.000 0.552 160 G N 1.522 110.357 108.800 0.059 0.000 2.458 160 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.237 160 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.237 160 G C 0.396 175.323 174.900 0.045 0.000 1.113 160 G CA 0.838 45.964 45.100 0.044 0.000 0.655 160 G HN 1.421 nan 8.290 nan 0.000 0.513 161 T N -1.810 112.781 114.554 0.062 0.000 2.852 161 T HA 0.778 5.128 4.350 -0.000 0.000 0.281 161 T C 1.759 176.460 174.700 0.001 0.000 0.993 161 T CA 0.730 62.846 62.100 0.026 0.000 0.933 161 T CB 1.322 70.200 68.868 0.016 0.000 1.187 161 T HN 1.397 nan 8.240 nan 0.000 0.559 162 A N -0.159 122.630 122.820 -0.052 0.000 1.872 162 A HA 0.138 4.458 4.320 -0.000 0.000 0.214 162 A C 2.426 179.944 177.584 -0.110 0.000 1.187 162 A CA 1.018 53.014 52.037 -0.069 0.000 0.614 162 A CB -1.304 17.640 19.000 -0.093 0.000 0.826 162 A HN 0.812 nan 8.150 nan 0.000 0.442 163 L N -0.370 120.716 121.223 -0.229 0.000 2.103 163 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 163 L C 2.625 179.416 176.870 -0.132 0.000 1.080 163 L CA 1.112 55.739 54.840 -0.355 0.000 0.764 163 L CB -0.345 41.223 42.059 -0.818 0.000 0.890 163 L HN 0.443 nan 8.230 nan 0.000 0.435 164 A N -0.426 122.421 122.820 0.045 0.000 2.247 164 A HA -0.034 4.286 4.320 -0.000 0.000 0.205 164 A C 0.780 178.420 177.584 0.093 0.000 1.261 164 A CA 0.455 52.588 52.037 0.161 0.000 0.853 164 A CB -0.588 18.525 19.000 0.188 0.000 0.793 164 A HN 0.258 nan 8.150 nan 0.000 0.487 165 R N 0.410 120.922 120.500 0.020 0.000 2.540 165 R HA 0.371 4.711 4.340 -0.000 0.000 0.287 165 R C -0.308 175.989 176.300 -0.005 0.000 0.980 165 R CA -0.139 55.970 56.100 0.015 0.000 0.966 165 R CB 1.078 31.380 30.300 0.002 0.000 1.106 165 R HN 0.366 nan 8.270 nan 0.000 0.480 166 T N -1.084 113.466 114.554 -0.007 0.000 2.814 166 T HA 0.059 4.409 4.350 -0.000 0.000 0.297 166 T C 1.647 176.288 174.700 -0.099 0.000 0.956 166 T CA -0.755 61.317 62.100 -0.047 0.000 1.123 166 T CB 1.019 69.849 68.868 -0.063 0.000 0.902 166 T HN 0.267 nan 8.240 nan 0.000 0.528 167 V N 2.317 122.155 119.914 -0.127 0.000 2.546 167 V HA -0.154 3.966 4.120 -0.000 0.000 0.254 167 V C 2.248 178.136 176.094 -0.344 0.000 1.076 167 V CA 1.758 63.960 62.300 -0.164 0.000 1.087 167 V CB -0.968 30.770 31.823 -0.143 0.000 0.674 167 V HN 0.834 nan 8.190 nan 0.000 0.470 168 E N -0.043 119.881 120.200 -0.461 0.000 2.371 168 E HA 0.338 4.688 4.350 -0.000 0.000 0.194 168 E C 1.203 177.647 176.600 -0.259 0.000 1.012 168 E CA 0.623 56.643 56.400 -0.634 0.000 0.860 168 E CB -0.057 29.278 29.700 -0.609 0.000 0.811 168 E HN 0.634 nan 8.360 nan 0.000 0.502 169 G N 0.471 109.180 108.800 -0.152 0.000 2.846 169 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.660 169 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.660 169 G C 0.165 175.043 174.900 -0.037 0.000 1.464 169 G CA -0.394 44.670 45.100 -0.060 0.000 0.891 169 G HN 0.119 nan 8.290 nan 0.000 0.552 170 T N 0.053 114.608 114.554 0.001 0.000 2.788 170 T HA 0.300 4.650 4.350 -0.000 0.000 0.333 170 T C 1.901 176.607 174.700 0.010 0.000 1.090 170 T CA 0.832 62.942 62.100 0.016 0.000 1.094 170 T CB 0.541 69.433 68.868 0.040 0.000 0.999 170 T HN 0.833 nan 8.240 nan 0.000 0.549 171 T N 0.728 115.290 114.554 0.013 0.000 2.896 171 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 171 T C 2.031 176.733 174.700 0.003 0.000 1.050 171 T CA 0.660 62.760 62.100 -0.000 0.000 1.140 171 T CB -0.057 68.812 68.868 0.001 0.000 0.877 171 T HN 0.484 nan 8.240 nan 0.000 0.457 172 E N 1.645 121.868 120.200 0.040 0.000 2.047 172 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 172 E C 2.153 178.824 176.600 0.117 0.000 0.987 172 E CA 0.992 57.444 56.400 0.086 0.000 0.799 172 E CB -0.488 29.315 29.700 0.172 0.000 0.752 172 E HN 0.379 nan 8.360 nan 0.000 0.449 173 N N 0.954 119.725 118.700 0.119 0.000 2.104 173 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 173 N C 1.941 177.538 175.510 0.145 0.000 1.024 173 N CA 0.829 53.961 53.050 0.136 0.000 0.853 173 N CB -0.269 38.280 38.487 0.103 0.000 1.008 173 N HN 0.160 nan 8.380 nan 0.000 0.424 174 I N 0.472 121.099 120.570 0.095 0.000 2.493 174 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 174 I C 1.758 177.934 176.117 0.098 0.000 1.160 174 I CA 0.936 62.298 61.300 0.104 0.000 1.445 174 I CB -0.026 37.953 38.000 -0.036 0.000 1.086 174 I HN 0.144 nan 8.210 nan 0.000 0.433 175 K N -0.507 119.877 120.400 -0.028 0.000 2.228 175 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 175 K C 1.546 177.973 176.600 -0.288 0.000 1.051 175 K CA 0.821 56.990 56.287 -0.197 0.000 0.960 175 K CB 0.148 32.419 32.500 -0.380 0.000 0.743 175 K HN 0.428 nan 8.250 nan 0.000 0.458 176 H N -0.591 118.534 119.070 0.093 0.000 3.017 176 H HA 0.180 4.736 4.556 -0.000 0.000 0.255 176 H C 0.426 175.787 175.328 0.054 0.000 0.990 176 H CA -0.284 55.803 56.048 0.064 0.000 1.205 176 H CB 0.360 30.148 29.762 0.044 0.000 1.460 176 H HN -0.010 nan 8.280 nan 0.000 0.478 177 L N 2.797 124.128 121.223 0.180 0.000 2.742 177 L HA -0.122 4.218 4.340 -0.000 0.000 0.297 177 L C 0.188 177.042 176.870 -0.027 0.000 1.238 177 L CA 0.940 55.826 54.840 0.077 0.000 0.895 177 L CB 0.230 42.347 42.059 0.096 0.000 1.166 177 L HN 0.125 nan 8.230 nan 0.000 0.494 178 T N 3.920 118.443 114.554 -0.051 0.000 2.925 178 T HA 0.194 4.544 4.350 -0.000 0.000 0.285 178 T C 1.027 175.646 174.700 -0.135 0.000 1.021 178 T CA -0.698 61.356 62.100 -0.076 0.000 1.042 178 T CB 1.903 70.752 68.868 -0.032 0.000 1.037 178 T HN 0.601 nan 8.240 nan 0.000 0.481 179 R N 1.436 121.856 120.500 -0.133 0.000 2.159 179 R HA -0.265 4.075 4.340 -0.000 0.000 0.252 179 R C 2.216 178.449 176.300 -0.112 0.000 1.144 179 R CA 2.218 58.234 56.100 -0.139 0.000 0.961 179 R CB -0.692 29.552 30.300 -0.094 0.000 0.877 179 R HN 0.773 nan 8.270 nan 0.000 0.444 180 A N 1.316 124.090 122.820 -0.078 0.000 1.834 180 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 180 A C 1.675 179.227 177.584 -0.054 0.000 1.203 180 A CA 2.211 54.214 52.037 -0.058 0.000 0.621 180 A CB -1.099 17.876 19.000 -0.041 0.000 0.841 180 A HN 0.565 nan 8.150 nan 0.000 0.446 181 D N 0.246 120.619 120.400 -0.044 0.000 2.218 181 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 181 D C 1.774 178.068 176.300 -0.010 0.000 1.007 181 D CA 1.798 55.787 54.000 -0.017 0.000 0.879 181 D CB -0.334 40.462 40.800 -0.007 0.000 0.918 181 D HN 0.544 nan 8.370 nan 0.000 0.449 182 L N -0.155 121.023 121.223 -0.074 0.000 2.095 182 L HA 0.090 4.430 4.340 -0.000 0.000 0.204 182 L C 2.591 179.432 176.870 -0.048 0.000 1.080 182 L CA 0.851 55.642 54.840 -0.082 0.000 0.759 182 L CB -0.889 41.054 42.059 -0.194 0.000 0.914 182 L HN 0.014 nan 8.230 nan 0.000 0.439 183 A N 1.813 124.591 122.820 -0.070 0.000 1.869 183 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 183 A C 2.646 180.196 177.584 -0.057 0.000 1.203 183 A CA 3.000 54.998 52.037 -0.064 0.000 0.638 183 A CB -1.060 17.903 19.000 -0.061 0.000 0.831 183 A HN 0.570 nan 8.150 nan 0.000 0.450 184 S N -1.458 114.216 115.700 -0.043 0.000 2.353 184 S HA -0.314 4.156 4.470 -0.000 0.000 0.222 184 S C 1.953 176.508 174.600 -0.075 0.000 1.035 184 S CA 1.784 59.950 58.200 -0.056 0.000 1.025 184 S CB -1.113 62.065 63.200 -0.036 0.000 0.902 184 S HN 0.704 nan 8.310 nan 0.000 0.440 185 Y N 2.721 122.946 120.300 -0.125 0.000 2.102 185 Y HA -0.220 4.330 4.550 -0.000 0.000 0.280 185 Y C 2.038 177.772 175.900 -0.277 0.000 1.178 185 Y CA 1.943 59.989 58.100 -0.090 0.000 1.146 185 Y CB -0.488 37.931 38.460 -0.069 0.000 0.968 185 Y HN 0.299 nan 8.280 nan 0.000 0.504 186 I N -0.081 120.356 120.570 -0.221 0.000 2.142 186 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 186 I C 2.128 178.087 176.117 -0.264 0.000 1.078 186 I CA 1.702 62.714 61.300 -0.480 0.000 1.343 186 I CB -0.648 37.219 38.000 -0.222 0.000 1.046 186 I HN 0.280 nan 8.210 nan 0.000 0.405 187 D N 0.853 121.153 120.400 -0.167 0.000 2.078 187 D HA -0.141 4.498 4.640 -0.000 0.000 0.193 187 D C 2.205 178.393 176.300 -0.188 0.000 0.990 187 D CA 2.057 55.985 54.000 -0.120 0.000 0.827 187 D CB -0.447 40.294 40.800 -0.099 0.000 0.975 187 D HN 0.293 nan 8.370 nan 0.000 0.451 188 T N 0.678 115.052 114.554 -0.302 0.000 2.665 188 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 188 T C 1.658 176.001 174.700 -0.595 0.000 1.035 188 T CA 1.364 63.184 62.100 -0.468 0.000 1.151 188 T CB -0.185 68.301 68.868 -0.636 0.000 0.862 188 T HN 0.297 nan 8.240 nan 0.000 0.438 189 H N -0.744 118.122 119.070 -0.339 0.000 2.422 189 H HA 0.270 4.826 4.556 -0.000 0.000 0.303 189 H C 0.679 175.982 175.328 -0.042 0.000 1.033 189 H CA -0.129 55.724 56.048 -0.326 0.000 1.335 189 H CB -0.403 28.935 29.762 -0.707 0.000 1.458 189 H HN 0.368 nan 8.280 nan 0.000 0.556 190 F N 3.033 122.914 119.950 -0.115 0.000 2.670 190 F HA 0.073 4.600 4.527 -0.000 0.000 0.345 190 F C 0.338 176.096 175.800 -0.069 0.000 1.303 190 F CA 0.102 58.063 58.000 -0.065 0.000 1.172 190 F CB -0.264 38.718 39.000 -0.031 0.000 1.602 190 F HN -0.182 nan 8.300 nan 0.000 0.679 191 K N 1.040 121.496 120.400 0.092 0.000 2.378 191 K HA 0.468 4.788 4.320 -0.000 0.000 0.252 191 K C 0.604 177.191 176.600 -0.022 0.000 0.931 191 K CA -0.561 55.740 56.287 0.022 0.000 0.794 191 K CB 2.032 34.533 32.500 0.003 0.000 1.181 191 K HN 0.357 nan 8.250 nan 0.000 0.425 192 A N 4.873 127.668 122.820 -0.041 0.000 1.906 192 A HA -0.205 4.115 4.320 -0.000 0.000 0.222 192 A C -0.475 177.074 177.584 -0.059 0.000 1.282 192 A CA 2.112 54.102 52.037 -0.078 0.000 0.675 192 A CB -1.601 17.371 19.000 -0.047 0.000 0.838 192 A HN 0.676 nan 8.150 nan 0.000 0.469 193 P HA -0.173 nan 4.420 nan 0.000 0.219 193 P C 1.042 178.339 177.300 -0.005 0.000 1.146 193 P CA 1.621 64.716 63.100 -0.010 0.000 0.808 193 P CB -0.194 31.507 31.700 0.003 0.000 0.779 194 R N -1.866 118.628 120.500 -0.010 0.000 2.312 194 R HA 0.283 4.623 4.340 -0.000 0.000 0.205 194 R C 1.294 177.585 176.300 -0.015 0.000 0.904 194 R CA 0.070 56.169 56.100 -0.003 0.000 1.052 194 R CB -0.072 30.223 30.300 -0.008 0.000 1.014 194 R HN 0.269 nan 8.270 nan 0.000 0.503 195 M N 0.511 120.080 119.600 -0.051 0.000 2.444 195 M HA 0.353 4.833 4.480 -0.000 0.000 0.319 195 M C -0.655 175.612 176.300 -0.054 0.000 1.183 195 M CA -0.703 54.548 55.300 -0.081 0.000 1.032 195 M CB 2.219 34.707 32.600 -0.187 0.000 1.569 195 M HN -0.266 nan 8.290 nan 0.000 0.468 196 V N 2.988 122.904 119.914 0.004 0.000 2.612 196 V HA 0.299 4.419 4.120 -0.000 0.000 0.301 196 V C -1.090 175.082 176.094 0.130 0.000 1.059 196 V CA -0.720 61.618 62.300 0.063 0.000 0.886 196 V CB 2.098 33.994 31.823 0.121 0.000 1.007 196 V HN 0.660 nan 8.190 nan 0.000 0.426 197 L N 5.231 126.506 121.223 0.087 0.000 2.261 197 L HA 0.827 5.167 4.340 -0.000 0.000 0.289 197 L C 0.368 177.371 176.870 0.222 0.000 1.059 197 L CA 0.397 55.338 54.840 0.169 0.000 0.816 197 L CB 0.705 42.874 42.059 0.183 0.000 1.191 197 L HN 0.809 nan 8.230 nan 0.000 0.431 198 A N 4.397 127.413 122.820 0.327 0.000 2.356 198 A HA 0.994 5.314 4.320 -0.000 0.000 0.323 198 A C -0.877 176.861 177.584 0.256 0.000 1.119 198 A CA -0.026 52.166 52.037 0.259 0.000 0.790 198 A CB 1.496 20.622 19.000 0.210 0.000 1.273 198 A HN 1.050 nan 8.150 nan 0.000 0.452 199 A N 0.065 122.979 122.820 0.157 0.000 2.547 199 A HA 0.878 5.198 4.320 -0.000 0.000 0.297 199 A C -0.616 177.012 177.584 0.072 0.000 1.056 199 A CA 0.137 52.250 52.037 0.127 0.000 0.688 199 A CB 1.252 20.321 19.000 0.114 0.000 1.282 199 A HN 2.533 nan 8.150 nan 0.000 0.400 200 A N 0.579 123.431 122.820 0.053 0.000 2.486 200 A HA 1.038 5.358 4.320 -0.000 0.000 0.300 200 A C 0.259 177.854 177.584 0.017 0.000 1.048 200 A CA 0.290 52.339 52.037 0.020 0.000 0.696 200 A CB 1.189 20.186 19.000 -0.005 0.000 1.278 200 A HN 2.904 nan 8.150 nan 0.000 0.405 201 G N 0.019 108.824 108.800 0.009 0.000 2.250 201 G HA2 0.464 4.424 3.960 -0.000 0.000 0.252 201 G HA3 0.464 4.424 3.960 -0.000 0.000 0.252 201 G C 0.287 175.191 174.900 0.007 0.000 1.325 201 G CA 0.034 45.137 45.100 0.004 0.000 1.091 201 G HN 1.891 nan 8.290 nan 0.000 0.476 202 G N 0.391 109.193 108.800 0.004 0.000 2.741 202 G HA2 0.560 4.520 3.960 -0.000 0.000 0.301 202 G HA3 0.560 4.520 3.960 -0.000 0.000 0.301 202 G C -0.202 174.704 174.900 0.010 0.000 0.834 202 G CA 0.162 45.265 45.100 0.005 0.000 1.683 202 G HN 0.784 nan 8.290 nan 0.000 0.506 203 I N 0.528 121.110 120.570 0.020 0.000 2.692 203 I HA 0.177 4.347 4.170 -0.000 0.000 0.293 203 I C -0.110 176.033 176.117 0.043 0.000 1.200 203 I CA -0.868 60.449 61.300 0.028 0.000 1.036 203 I CB 2.493 40.515 38.000 0.036 0.000 1.258 203 I HN 0.298 nan 8.210 nan 0.000 0.421 204 S N 3.697 119.420 115.700 0.038 0.000 2.455 204 S HA 0.101 4.571 4.470 -0.000 0.000 0.278 204 S C 1.095 175.739 174.600 0.074 0.000 1.216 204 S CA 0.023 58.254 58.200 0.052 0.000 1.055 204 S CB 0.147 63.364 63.200 0.028 0.000 0.939 204 S HN 0.703 nan 8.310 nan 0.000 0.494 205 H N 5.326 124.403 119.070 0.012 0.000 2.252 205 H HA -0.186 4.370 4.556 -0.000 0.000 0.292 205 H C 1.995 177.337 175.328 0.023 0.000 1.082 205 H CA 2.789 58.847 56.048 0.018 0.000 1.229 205 H CB -0.139 29.630 29.762 0.012 0.000 1.353 205 H HN 0.743 nan 8.280 nan 0.000 0.488 206 K N 0.183 120.502 120.400 -0.135 0.000 2.044 206 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 206 K C 2.355 178.880 176.600 -0.126 0.000 1.049 206 K CA 1.892 58.068 56.287 -0.186 0.000 0.927 206 K CB -0.237 32.232 32.500 -0.052 0.000 0.713 206 K HN 0.515 nan 8.250 nan 0.000 0.443 207 E N 0.379 120.544 120.200 -0.058 0.000 2.070 207 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 207 E C 2.076 178.653 176.600 -0.038 0.000 1.004 207 E CA 1.457 57.837 56.400 -0.033 0.000 0.805 207 E CB -0.145 29.549 29.700 -0.011 0.000 0.744 207 E HN 0.269 nan 8.360 nan 0.000 0.451 208 L N 0.590 121.786 121.223 -0.045 0.000 1.956 208 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 208 L C 2.446 179.297 176.870 -0.033 0.000 1.073 208 L CA 1.858 56.684 54.840 -0.022 0.000 0.762 208 L CB -1.163 40.899 42.059 0.006 0.000 0.889 208 L HN 0.111 nan 8.230 nan 0.000 0.433 209 V N 0.303 120.140 119.914 -0.127 0.000 2.428 209 V HA -0.380 3.740 4.120 -0.000 0.000 0.255 209 V C 2.248 178.327 176.094 -0.024 0.000 1.080 209 V CA 2.474 64.716 62.300 -0.097 0.000 1.083 209 V CB -0.650 31.033 31.823 -0.233 0.000 0.665 209 V HN 0.657 nan 8.190 nan 0.000 0.461 210 D N 0.388 120.767 120.400 -0.035 0.000 2.077 210 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 210 D C 2.185 178.497 176.300 0.020 0.000 0.989 210 D CA 1.815 55.809 54.000 -0.010 0.000 0.831 210 D CB -0.407 40.383 40.800 -0.017 0.000 0.979 210 D HN 0.558 nan 8.370 nan 0.000 0.449 211 A N 1.227 124.068 122.820 0.035 0.000 2.084 211 A HA -0.129 4.191 4.320 -0.000 0.000 0.221 211 A C 2.228 179.883 177.584 0.118 0.000 1.161 211 A CA 2.152 54.245 52.037 0.094 0.000 0.653 211 A CB -0.507 18.524 19.000 0.052 0.000 0.802 211 A HN 0.283 nan 8.150 nan 0.000 0.457 212 A N 0.093 122.967 122.820 0.091 0.000 1.841 212 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 212 A C 2.184 179.875 177.584 0.178 0.000 1.195 212 A CA 1.372 53.521 52.037 0.186 0.000 0.611 212 A CB -0.514 18.628 19.000 0.237 0.000 0.835 212 A HN 0.536 nan 8.150 nan 0.000 0.443 213 R N -0.686 119.877 120.500 0.105 0.000 2.139 213 R HA -0.216 4.124 4.340 -0.000 0.000 0.243 213 R C 2.468 178.780 176.300 0.021 0.000 1.145 213 R CA 1.739 57.880 56.100 0.068 0.000 0.976 213 R CB -0.326 29.989 30.300 0.025 0.000 0.866 213 R HN 0.759 nan 8.270 nan 0.000 0.449 214 Q N -0.442 119.342 119.800 -0.026 0.000 2.079 214 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 214 Q C 1.051 176.843 176.000 -0.346 0.000 0.974 214 Q CA 1.622 57.309 55.803 -0.193 0.000 0.840 214 Q CB 0.209 28.788 28.738 -0.267 0.000 0.898 214 Q HN 0.542 nan 8.270 nan 0.000 0.430 215 H N -2.421 116.561 119.070 -0.146 0.000 2.729 215 H HA 0.161 4.717 4.556 -0.000 0.000 0.263 215 H C -0.130 175.116 175.328 -0.137 0.000 0.961 215 H CA 0.055 55.983 56.048 -0.200 0.000 1.217 215 H CB 0.401 29.955 29.762 -0.346 0.000 1.447 215 H HN 0.094 nan 8.280 nan 0.000 0.496 216 F N 2.384 122.402 119.950 0.114 0.000 2.954 216 F HA 0.097 4.624 4.527 -0.000 0.000 0.300 216 F C 0.526 176.345 175.800 0.032 0.000 1.206 216 F CA -0.717 57.320 58.000 0.061 0.000 1.345 216 F CB 0.159 39.190 39.000 0.052 0.000 1.206 216 F HN 0.039 nan 8.300 nan 0.000 0.537 217 S N 0.162 115.964 115.700 0.169 0.000 4.120 217 S HA 0.290 4.760 4.470 -0.000 0.000 0.215 217 S C 0.523 175.174 174.600 0.085 0.000 1.347 217 S CA -0.589 57.666 58.200 0.091 0.000 0.889 217 S CB -0.175 63.045 63.200 0.034 0.000 1.585 217 S HN 0.354 nan 8.310 nan 0.000 0.447 218 G N 1.020 109.874 108.800 0.089 0.000 2.395 218 G HA2 0.532 4.492 3.960 -0.000 0.000 0.283 218 G HA3 0.532 4.492 3.960 -0.000 0.000 0.283 218 G C -0.788 174.136 174.900 0.040 0.000 1.178 218 G CA -0.652 44.489 45.100 0.069 0.000 0.837 218 G HN 0.583 nan 8.290 nan 0.000 0.518 219 V N 1.674 121.617 119.914 0.049 0.000 2.409 219 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 219 V C 0.086 176.198 176.094 0.030 0.000 1.020 219 V CA -0.869 61.425 62.300 -0.010 0.000 0.848 219 V CB 1.556 33.367 31.823 -0.019 0.000 0.990 219 V HN 0.903 nan 8.190 nan 0.000 0.430 220 S N 4.021 119.692 115.700 -0.048 0.000 2.461 220 S HA 0.607 5.077 4.470 -0.000 0.000 0.322 220 S C 0.119 174.710 174.600 -0.015 0.000 1.063 220 S CA -0.557 57.663 58.200 0.033 0.000 1.120 220 S CB 0.570 63.784 63.200 0.023 0.000 0.968 220 S HN 0.377 nan 8.310 nan 0.000 0.467 221 F N 2.765 122.731 119.950 0.028 0.000 2.103 221 F HA 0.087 4.614 4.527 -0.000 0.000 0.278 221 F C 2.221 178.059 175.800 0.064 0.000 1.176 221 F CA 0.704 58.727 58.000 0.038 0.000 1.116 221 F CB -1.221 37.798 39.000 0.032 0.000 1.030 221 F HN 0.571 nan 8.300 nan 0.000 0.498 222 T N -0.696 114.052 114.554 0.324 0.000 2.625 222 T HA -0.126 4.224 4.350 -0.000 0.000 0.357 222 T C 0.749 175.620 174.700 0.284 0.000 1.053 222 T CA 0.538 62.811 62.100 0.288 0.000 1.037 222 T CB -0.361 68.667 68.868 0.267 0.000 1.123 222 T HN 0.509 nan 8.240 nan 0.000 0.520 223 Y N -0.771 119.562 120.300 0.056 0.000 2.448 223 Y HA 0.318 4.868 4.550 -0.000 0.000 0.289 223 Y C 2.346 178.270 175.900 0.040 0.000 1.114 223 Y CA -0.489 57.636 58.100 0.042 0.000 1.235 223 Y CB -0.236 38.245 38.460 0.033 0.000 1.045 223 Y HN 0.234 nan 8.280 nan 0.000 0.554 224 K N 1.697 121.693 120.400 -0.674 0.000 2.000 224 K HA -0.228 4.092 4.320 -0.000 0.000 0.218 224 K C 1.491 177.952 176.600 -0.232 0.000 1.053 224 K CA 2.284 58.210 56.287 -0.600 0.000 0.946 224 K CB -0.570 31.688 32.500 -0.403 0.000 0.723 224 K HN 0.596 nan 8.250 nan 0.000 0.446 225 E N 0.520 120.661 120.200 -0.099 0.000 2.463 225 E HA -0.151 4.199 4.350 -0.000 0.000 0.201 225 E C 0.814 177.403 176.600 -0.018 0.000 1.045 225 E CA 0.999 57.379 56.400 -0.034 0.000 0.872 225 E CB -0.035 29.682 29.700 0.029 0.000 0.797 225 E HN 0.335 nan 8.360 nan 0.000 0.538 226 D N -0.279 120.107 120.400 -0.023 0.000 2.423 226 D HA 0.123 4.763 4.640 -0.000 0.000 0.208 226 D C -0.050 176.250 176.300 0.001 0.000 1.068 226 D CA 0.140 54.145 54.000 0.007 0.000 0.860 226 D CB 0.473 41.299 40.800 0.043 0.000 0.992 226 D HN 0.123 nan 8.370 nan 0.000 0.504 227 A N 0.877 123.674 122.820 -0.038 0.000 2.328 227 A HA 0.445 4.765 4.320 -0.000 0.000 0.284 227 A C -0.134 177.446 177.584 -0.006 0.000 1.160 227 A CA -0.455 51.569 52.037 -0.022 0.000 0.818 227 A CB 0.828 19.789 19.000 -0.065 0.000 1.087 227 A HN 0.069 nan 8.150 nan 0.000 0.504 228 V N 6.200 126.130 119.914 0.027 0.000 2.372 228 V HA 0.348 4.468 4.120 -0.000 0.000 0.261 228 V C -1.805 174.330 176.094 0.069 0.000 1.055 228 V CA -1.928 60.404 62.300 0.053 0.000 0.930 228 V CB 0.553 32.416 31.823 0.066 0.000 1.031 228 V HN 0.851 nan 8.190 nan 0.000 0.479 229 P HA 0.111 nan 4.420 nan 0.000 0.260 229 P C -0.011 177.351 177.300 0.104 0.000 1.185 229 P CA 0.230 63.381 63.100 0.084 0.000 0.763 229 P CB 0.490 32.250 31.700 0.100 0.000 0.776 230 I N 3.331 123.941 120.570 0.067 0.000 2.575 230 I HA 0.086 4.256 4.170 -0.000 0.000 0.285 230 I C 1.098 177.227 176.117 0.020 0.000 1.085 230 I CA -0.579 60.752 61.300 0.051 0.000 1.403 230 I CB 0.468 38.492 38.000 0.042 0.000 1.409 230 I HN 0.222 nan 8.210 nan 0.000 0.557 231 L N 7.627 128.837 121.223 -0.022 0.000 2.292 231 L HA 0.322 4.662 4.340 -0.000 0.000 0.284 231 L C -1.758 175.073 176.870 -0.064 0.000 1.065 231 L CA -1.715 53.071 54.840 -0.090 0.000 0.806 231 L CB 0.902 42.832 42.059 -0.214 0.000 1.175 231 L HN 0.425 nan 8.230 nan 0.000 0.431 232 P HA -0.013 nan 4.420 nan 0.000 0.264 232 P C -0.422 176.846 177.300 -0.053 0.000 1.236 232 P CA -0.297 62.780 63.100 -0.038 0.000 0.811 232 P CB 0.291 31.974 31.700 -0.029 0.000 0.840 233 R N 3.442 123.924 120.500 -0.030 0.000 2.538 233 R HA -0.004 4.336 4.340 -0.000 0.000 0.273 233 R C -0.656 175.629 176.300 -0.024 0.000 0.967 233 R CA 0.210 56.293 56.100 -0.027 0.000 1.101 233 R CB -0.040 30.267 30.300 0.011 0.000 0.908 233 R HN 0.458 nan 8.270 nan 0.000 0.411 234 C N 5.127 124.392 119.300 -0.058 0.000 2.369 234 C HA 0.318 4.778 4.460 -0.000 0.000 0.358 234 C C 0.614 175.694 174.990 0.151 0.000 1.274 234 C CA -0.587 58.416 59.018 -0.025 0.000 1.935 234 C CB 0.532 28.126 27.740 -0.243 0.000 2.431 234 C HN 0.817 nan 8.230 nan 0.000 0.545 235 R N 2.632 123.248 120.500 0.194 0.000 2.298 235 R HA 0.278 4.618 4.340 -0.000 0.000 0.310 235 R C -0.747 175.773 176.300 0.367 0.000 1.068 235 R CA -0.277 55.966 56.100 0.238 0.000 0.957 235 R CB 0.325 30.705 30.300 0.133 0.000 1.003 235 R HN 0.669 nan 8.270 nan 0.000 0.454 236 F N 2.823 122.884 119.950 0.185 0.000 2.399 236 F HA 0.254 4.780 4.527 -0.000 0.000 0.342 236 F C -0.456 175.356 175.800 0.020 0.000 1.106 236 F CA 0.317 58.363 58.000 0.078 0.000 1.196 236 F CB 1.579 40.603 39.000 0.040 0.000 1.163 236 F HN 0.420 nan 8.300 nan 0.000 0.547 237 T N 4.756 118.838 114.554 -0.787 0.000 3.103 237 T HA 0.327 4.677 4.350 -0.000 0.000 0.352 237 T C -0.032 174.217 174.700 -0.751 0.000 1.048 237 T CA -0.552 61.219 62.100 -0.548 0.000 1.175 237 T CB 0.521 69.217 68.868 -0.286 0.000 1.029 237 T HN 0.947 nan 8.240 nan 0.000 0.498 238 G N 2.741 111.170 108.800 -0.619 0.000 2.192 238 G HA2 0.439 4.399 3.960 -0.000 0.000 0.258 238 G HA3 0.439 4.399 3.960 -0.000 0.000 0.258 238 G C 0.253 174.990 174.900 -0.272 0.000 1.185 238 G CA 0.339 45.236 45.100 -0.339 0.000 0.976 238 G HN 0.954 nan 8.290 nan 0.000 0.446 239 S N 1.210 116.792 115.700 -0.198 0.000 2.654 239 S HA 0.656 5.126 4.470 -0.000 0.000 0.267 239 S C -0.838 173.733 174.600 -0.047 0.000 1.151 239 S CA -0.492 57.536 58.200 -0.287 0.000 0.873 239 S CB 1.419 64.446 63.200 -0.289 0.000 1.181 239 S HN 1.002 nan 8.310 nan 0.000 0.489 240 E N 0.065 120.220 120.200 -0.075 0.000 2.445 240 E HA 0.822 5.172 4.350 -0.000 0.000 0.273 240 E C -1.394 175.173 176.600 -0.055 0.000 0.961 240 E CA -1.228 55.179 56.400 0.012 0.000 0.807 240 E CB 2.147 31.926 29.700 0.131 0.000 1.362 240 E HN 0.796 nan 8.360 nan 0.000 0.453 241 I N 0.423 120.957 120.570 -0.060 0.000 2.611 241 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 241 I C -1.605 174.437 176.117 -0.125 0.000 1.184 241 I CA -0.628 60.594 61.300 -0.129 0.000 1.054 241 I CB 1.364 39.246 38.000 -0.197 0.000 1.257 241 I HN 0.540 nan 8.210 nan 0.000 0.435 242 R N 6.451 126.882 120.500 -0.114 0.000 2.288 242 R HA 0.633 4.973 4.340 -0.000 0.000 0.326 242 R C -0.627 175.617 176.300 -0.094 0.000 0.959 242 R CA -0.653 55.402 56.100 -0.074 0.000 0.834 242 R CB 1.879 32.161 30.300 -0.029 0.000 1.157 242 R HN 0.598 nan 8.270 nan 0.000 0.470 243 A N 4.145 126.920 122.820 -0.076 0.000 2.280 243 A HA 0.343 4.663 4.320 -0.000 0.000 0.320 243 A C -0.051 177.552 177.584 0.032 0.000 1.366 243 A CA -0.574 51.446 52.037 -0.029 0.000 0.938 243 A CB 0.394 19.439 19.000 0.076 0.000 1.157 243 A HN 0.731 nan 8.150 nan 0.000 0.536 244 R N 1.915 122.428 120.500 0.022 0.000 2.604 244 R HA 0.536 4.876 4.340 -0.000 0.000 0.287 244 R C -1.699 174.624 176.300 0.039 0.000 0.970 244 R CA -0.393 55.727 56.100 0.033 0.000 0.946 244 R CB 1.123 31.436 30.300 0.022 0.000 1.127 244 R HN 0.599 nan 8.270 nan 0.000 0.473 245 D N 2.664 123.091 120.400 0.045 0.000 2.474 245 D HA 0.075 4.715 4.640 -0.000 0.000 0.234 245 D C -0.619 175.707 176.300 0.045 0.000 1.323 245 D CA -0.336 53.689 54.000 0.043 0.000 0.915 245 D CB 0.962 41.790 40.800 0.047 0.000 1.487 245 D HN 0.539 nan 8.370 nan 0.000 0.524 246 D N 1.592 122.015 120.400 0.038 0.000 2.265 246 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 246 D C 1.708 178.032 176.300 0.039 0.000 0.977 246 D CA 0.882 54.905 54.000 0.038 0.000 0.871 246 D CB 0.207 41.026 40.800 0.030 0.000 0.925 246 D HN 0.500 nan 8.370 nan 0.000 0.485 247 A N -0.100 122.741 122.820 0.036 0.000 2.261 247 A HA 0.114 4.434 4.320 -0.000 0.000 0.208 247 A C 0.734 178.341 177.584 0.039 0.000 1.223 247 A CA 0.080 52.137 52.037 0.033 0.000 0.833 247 A CB -0.329 18.688 19.000 0.028 0.000 0.830 247 A HN 0.149 nan 8.150 nan 0.000 0.483 248 L N 0.139 121.391 121.223 0.049 0.000 2.322 248 L HA 0.285 4.625 4.340 -0.000 0.000 0.279 248 L C -0.925 175.985 176.870 0.067 0.000 1.036 248 L CA -2.161 52.713 54.840 0.057 0.000 0.807 248 L CB 1.433 43.534 42.059 0.069 0.000 1.226 248 L HN 0.081 nan 8.230 nan 0.000 0.433 249 P HA -0.155 nan 4.420 nan 0.000 0.215 249 P C 0.174 177.528 177.300 0.090 0.000 1.163 249 P CA 1.611 64.750 63.100 0.066 0.000 0.894 249 P CB 0.091 31.818 31.700 0.045 0.000 0.791 250 V N -5.237 114.744 119.914 0.111 0.000 3.130 250 V HA 0.879 4.999 4.120 -0.000 0.000 0.310 250 V C -0.732 175.460 176.094 0.164 0.000 1.158 250 V CA -1.301 61.076 62.300 0.129 0.000 1.029 250 V CB 1.416 33.303 31.823 0.107 0.000 1.057 250 V HN 0.241 nan 8.190 nan 0.000 0.436 251 A N 1.229 124.126 122.820 0.129 0.000 2.312 251 A HA 0.798 5.118 4.320 -0.000 0.000 0.328 251 A C -0.384 177.243 177.584 0.071 0.000 1.158 251 A CA -0.601 51.521 52.037 0.141 0.000 0.821 251 A CB 0.571 19.629 19.000 0.098 0.000 1.170 251 A HN 1.039 nan 8.150 nan 0.000 0.490 252 H N 0.299 119.355 119.070 -0.023 0.000 2.495 252 H HA 0.576 5.132 4.556 -0.000 0.000 0.348 252 H C -1.267 173.922 175.328 -0.233 0.000 1.113 252 H CA -0.501 55.480 56.048 -0.113 0.000 1.195 252 H CB 1.979 31.781 29.762 0.067 0.000 1.521 252 H HN 0.392 nan 8.280 nan 0.000 0.509 253 V N 1.722 121.348 119.914 -0.479 0.000 2.638 253 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 253 V C -0.507 175.303 176.094 -0.474 0.000 1.052 253 V CA -0.804 61.179 62.300 -0.529 0.000 0.885 253 V CB 1.673 32.992 31.823 -0.841 0.000 0.999 253 V HN 0.908 nan 8.190 nan 0.000 0.424 254 A N 4.513 127.186 122.820 -0.246 0.000 2.374 254 A HA 0.945 5.265 4.320 -0.000 0.000 0.305 254 A C -1.573 175.881 177.584 -0.217 0.000 1.053 254 A CA -0.483 51.422 52.037 -0.220 0.000 0.726 254 A CB 1.606 20.395 19.000 -0.352 0.000 1.229 254 A HN 0.805 nan 8.150 nan 0.000 0.431 255 L N 1.698 122.722 121.223 -0.331 0.000 2.401 255 L HA 0.961 5.301 4.340 -0.000 0.000 0.266 255 L C -0.175 176.609 176.870 -0.142 0.000 0.991 255 L CA 0.175 54.819 54.840 -0.328 0.000 0.818 255 L CB 1.972 43.645 42.059 -0.642 0.000 1.321 255 L HN 1.373 nan 8.230 nan 0.000 0.413 256 A N 2.979 125.854 122.820 0.092 0.000 2.612 256 A HA 0.796 5.115 4.320 -0.000 0.000 0.293 256 A C -1.544 176.164 177.584 0.206 0.000 1.075 256 A CA -0.172 51.971 52.037 0.176 0.000 0.680 256 A CB 1.435 20.493 19.000 0.096 0.000 1.279 256 A HN 1.077 nan 8.150 nan 0.000 0.411 257 V N -1.312 118.642 119.914 0.067 0.000 2.919 257 V HA 0.726 4.846 4.120 -0.000 0.000 0.316 257 V C 0.200 176.039 176.094 -0.424 0.000 1.077 257 V CA -0.844 61.414 62.300 -0.070 0.000 0.977 257 V CB 1.484 33.222 31.823 -0.142 0.000 1.039 257 V HN 1.038 nan 8.190 nan 0.000 0.441 258 E N 1.078 120.745 120.200 -0.889 0.000 2.414 258 E HA 0.389 4.739 4.350 -0.000 0.000 0.263 258 E C 0.340 176.761 176.600 -0.297 0.000 1.000 258 E CA 0.299 56.142 56.400 -0.929 0.000 0.914 258 E CB 0.793 29.974 29.700 -0.865 0.000 0.948 258 E HN 1.104 nan 8.360 nan 0.000 0.444 259 G N 4.019 112.717 108.800 -0.171 0.000 2.451 259 G HA2 0.239 4.199 3.960 -0.000 0.000 0.303 259 G HA3 0.239 4.199 3.960 -0.000 0.000 0.303 259 G C -1.712 173.153 174.900 -0.058 0.000 1.166 259 G CA -1.034 43.991 45.100 -0.126 0.000 0.884 259 G HN 0.488 nan 8.290 nan 0.000 0.514 260 P HA 0.094 nan 4.420 nan 0.000 0.215 260 P C 0.802 178.110 177.300 0.014 0.000 1.157 260 P CA 1.464 64.569 63.100 0.009 0.000 0.859 260 P CB 0.290 31.962 31.700 -0.046 0.000 0.786 261 G N -1.296 107.465 108.800 -0.065 0.000 2.841 261 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.684 261 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.684 261 G C -0.060 174.813 174.900 -0.044 0.000 1.273 261 G CA -0.416 44.651 45.100 -0.056 0.000 0.811 261 G HN -0.041 nan 8.290 nan 0.000 0.631 262 W N 1.335 122.614 121.300 -0.034 0.000 2.262 262 W HA -0.199 4.461 4.660 -0.000 0.000 0.349 262 W C 2.989 179.516 176.519 0.013 0.000 1.437 262 W CA 3.715 60.952 57.345 -0.180 0.000 1.392 262 W CB -1.035 28.113 29.460 -0.520 0.000 1.078 262 W HN 1.433 nan 8.180 nan 0.000 0.470 263 A N 0.076 123.058 122.820 0.270 0.000 1.879 263 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 263 A C 1.095 178.837 177.584 0.265 0.000 1.368 263 A CA 2.018 54.207 52.037 0.254 0.000 0.707 263 A CB -1.447 17.657 19.000 0.173 0.000 0.846 263 A HN 0.320 nan 8.150 nan 0.000 0.468 264 D N 0.120 120.634 120.400 0.189 0.000 2.752 264 D HA 0.009 4.649 4.640 -0.000 0.000 0.225 264 D C -1.692 174.725 176.300 0.194 0.000 1.104 264 D CA -0.135 53.962 54.000 0.162 0.000 0.832 264 D CB 0.590 41.459 40.800 0.116 0.000 1.161 264 D HN 0.124 nan 8.370 nan 0.000 0.505 265 P HA -0.022 nan 4.420 nan 0.000 0.237 265 P C 0.595 177.982 177.300 0.144 0.000 1.178 265 P CA 0.345 63.552 63.100 0.179 0.000 0.766 265 P CB 0.437 32.219 31.700 0.137 0.000 0.876 266 D N -0.700 119.765 120.400 0.109 0.000 2.149 266 D HA -0.101 4.538 4.640 -0.000 0.000 0.201 266 D C 1.679 177.980 176.300 0.002 0.000 0.972 266 D CA 0.718 54.751 54.000 0.055 0.000 0.835 266 D CB -0.664 40.171 40.800 0.057 0.000 0.966 266 D HN 0.099 nan 8.370 nan 0.000 0.476 267 N N 0.923 119.631 118.700 0.014 0.000 2.144 267 N HA -0.164 4.576 4.740 -0.000 0.000 0.195 267 N C 2.004 177.579 175.510 0.109 0.000 1.006 267 N CA 0.832 53.890 53.050 0.014 0.000 0.880 267 N CB -0.288 38.280 38.487 0.134 0.000 1.018 267 N HN 0.108 nan 8.380 nan 0.000 0.443 268 V N 1.404 121.397 119.914 0.132 0.000 2.215 268 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 268 V C 2.590 178.737 176.094 0.088 0.000 1.047 268 V CA 1.951 64.309 62.300 0.098 0.000 0.999 268 V CB -1.056 30.831 31.823 0.107 0.000 0.635 268 V HN 0.051 nan 8.190 nan 0.000 0.450 269 V N 0.219 120.170 119.914 0.060 0.000 2.236 269 V HA -0.379 3.741 4.120 -0.000 0.000 0.255 269 V C 2.385 178.499 176.094 0.034 0.000 1.068 269 V CA 2.640 64.966 62.300 0.043 0.000 1.044 269 V CB -0.948 30.890 31.823 0.024 0.000 0.653 269 V HN 0.481 nan 8.190 nan 0.000 0.448 270 L N -0.863 120.338 121.223 -0.038 0.000 2.021 270 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 270 L C 2.528 179.451 176.870 0.089 0.000 1.074 270 L CA 2.496 57.317 54.840 -0.032 0.000 0.760 270 L CB -0.999 40.951 42.059 -0.181 0.000 0.889 270 L HN 0.448 nan 8.230 nan 0.000 0.433 271 H N -1.363 117.757 119.070 0.084 0.000 2.421 271 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 271 H C 2.249 177.626 175.328 0.081 0.000 1.087 271 H CA 1.259 57.346 56.048 0.064 0.000 1.330 271 H CB 0.025 29.769 29.762 -0.030 0.000 1.388 271 H HN 0.047 nan 8.280 nan 0.000 0.526 272 V N 0.650 120.669 119.914 0.175 0.000 2.295 272 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 272 V C 2.575 178.760 176.094 0.151 0.000 1.049 272 V CA 1.662 64.045 62.300 0.137 0.000 1.024 272 V CB -1.003 30.878 31.823 0.098 0.000 0.648 272 V HN 0.593 nan 8.190 nan 0.000 0.447 273 A N 0.275 123.188 122.820 0.155 0.000 1.849 273 A HA -0.340 3.980 4.320 -0.000 0.000 0.217 273 A C 2.028 179.746 177.584 0.223 0.000 1.202 273 A CA 2.473 54.621 52.037 0.184 0.000 0.629 273 A CB -1.204 17.921 19.000 0.209 0.000 0.834 273 A HN 0.657 nan 8.150 nan 0.000 0.447 274 N N -0.276 118.574 118.700 0.251 0.000 2.405 274 N HA -0.162 4.578 4.740 -0.000 0.000 0.189 274 N C 1.584 177.220 175.510 0.209 0.000 1.021 274 N CA 0.726 53.900 53.050 0.206 0.000 0.891 274 N CB -0.164 38.394 38.487 0.118 0.000 0.955 274 N HN 0.577 nan 8.380 nan 0.000 0.443 275 A N 0.341 123.286 122.820 0.210 0.000 2.030 275 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 275 A C 1.982 179.635 177.584 0.115 0.000 1.164 275 A CA 0.301 52.470 52.037 0.220 0.000 0.697 275 A CB -0.056 19.105 19.000 0.269 0.000 0.827 275 A HN 0.168 nan 8.150 nan 0.000 0.457 276 I N -0.369 120.273 120.570 0.120 0.000 2.252 276 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 276 I C 2.009 178.173 176.117 0.079 0.000 1.102 276 I CA 1.307 62.657 61.300 0.084 0.000 1.385 276 I CB -0.217 37.839 38.000 0.093 0.000 1.064 276 I HN 0.239 nan 8.210 nan 0.000 0.414 277 I N 0.181 120.823 120.570 0.120 0.000 3.059 277 I HA 0.032 4.202 4.170 -0.000 0.000 0.270 277 I C 1.764 178.014 176.117 0.223 0.000 1.238 277 I CA 0.441 61.814 61.300 0.121 0.000 1.478 277 I CB -0.743 37.318 38.000 0.101 0.000 1.097 277 I HN 0.386 nan 8.210 nan 0.000 0.455 278 G N 2.574 111.479 108.800 0.176 0.000 2.602 278 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.317 278 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.317 278 G C 0.171 175.188 174.900 0.194 0.000 1.327 278 G CA 0.609 45.796 45.100 0.145 0.000 0.971 278 G HN 0.588 nan 8.290 nan 0.000 0.540 279 R N -1.782 118.686 120.500 -0.053 0.000 2.680 279 R HA 0.692 5.032 4.340 -0.000 0.000 0.269 279 R C -1.301 174.506 176.300 -0.821 0.000 1.026 279 R CA -1.036 54.796 56.100 -0.447 0.000 0.889 279 R CB 1.660 31.907 30.300 -0.088 0.000 1.241 279 R HN 1.171 nan 8.270 nan 0.000 0.463 280 Y N 0.773 120.135 120.300 -1.563 0.000 2.609 280 Y HA 0.586 5.136 4.550 -0.000 0.000 0.342 280 Y C -1.964 173.304 175.900 -1.053 0.000 1.058 280 Y CA -0.689 56.505 58.100 -1.511 0.000 1.055 280 Y CB 2.620 40.404 38.460 -1.128 0.000 1.292 280 Y HN 0.981 nan 8.280 nan 0.000 0.476 281 D N 2.025 120.992 120.400 -2.387 0.000 2.711 281 D HA 0.226 4.866 4.640 -0.000 0.000 0.204 281 D C 0.032 175.750 176.300 -0.971 0.000 1.257 281 D CA -0.533 52.757 54.000 -1.183 0.000 0.808 281 D CB 1.180 41.823 40.800 -0.262 0.000 1.780 281 D HN 0.503 nan 8.370 nan 0.000 0.537 282 R N 1.337 121.506 120.500 -0.553 0.000 2.366 282 R HA -0.284 4.056 4.340 -0.000 0.000 0.249 282 R C 1.853 178.149 176.300 -0.008 0.000 1.064 282 R CA 2.702 58.724 56.100 -0.130 0.000 0.925 282 R CB -2.258 28.063 30.300 0.035 0.000 0.952 282 R HN 0.795 nan 8.270 nan 0.000 0.444 283 T N -2.030 112.549 114.554 0.041 0.000 2.995 283 T HA -0.025 4.325 4.350 -0.000 0.000 0.269 283 T C 0.869 175.645 174.700 0.128 0.000 1.091 283 T CA -0.088 62.057 62.100 0.075 0.000 1.128 283 T CB -0.301 68.579 68.868 0.020 0.000 0.891 283 T HN -0.012 nan 8.240 nan 0.000 0.492 284 F N 2.399 122.274 119.950 -0.125 0.000 2.623 284 F HA 0.388 4.915 4.527 -0.000 0.000 0.386 284 F C 1.769 177.582 175.800 0.022 0.000 1.068 284 F CA 0.064 58.037 58.000 -0.046 0.000 1.265 284 F CB 0.122 39.107 39.000 -0.025 0.000 1.026 284 F HN 0.160 nan 8.300 nan 0.000 0.568 285 G N 2.164 111.054 108.800 0.149 0.000 2.551 285 G HA2 0.022 3.982 3.960 -0.000 0.000 0.216 285 G HA3 0.022 3.982 3.960 -0.000 0.000 0.216 285 G C 1.738 176.723 174.900 0.142 0.000 1.137 285 G CA 0.456 45.625 45.100 0.115 0.000 0.798 285 G HN 0.910 nan 8.290 nan 0.000 0.536 286 G N 0.937 109.847 108.800 0.184 0.000 2.529 286 G HA2 0.178 4.138 3.960 -0.000 0.000 0.219 286 G HA3 0.178 4.138 3.960 -0.000 0.000 0.219 286 G C 1.435 176.427 174.900 0.153 0.000 1.177 286 G CA 1.173 46.379 45.100 0.177 0.000 0.773 286 G HN 1.425 nan 8.290 nan 0.000 0.573 287 G N 0.536 109.433 108.800 0.160 0.000 2.574 287 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.282 287 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.282 287 G C 1.086 175.945 174.900 -0.068 0.000 1.257 287 G CA 1.581 46.715 45.100 0.057 0.000 0.956 287 G HN 1.203 nan 8.290 nan 0.000 0.560 288 K N -0.431 119.858 120.400 -0.186 0.000 2.448 288 K HA -0.229 4.091 4.320 -0.000 0.000 0.200 288 K C 1.606 178.046 176.600 -0.267 0.000 1.045 288 K CA 2.468 58.584 56.287 -0.287 0.000 0.933 288 K CB -0.222 32.050 32.500 -0.381 0.000 0.755 288 K HN 0.642 nan 8.250 nan 0.000 0.481 289 H N 0.333 119.382 119.070 -0.036 0.000 2.582 289 H HA 0.245 4.801 4.556 -0.000 0.000 0.269 289 H C 0.666 175.982 175.328 -0.019 0.000 0.962 289 H CA -0.241 55.792 56.048 -0.025 0.000 1.230 289 H CB -0.025 29.732 29.762 -0.007 0.000 1.445 289 H HN 0.055 nan 8.280 nan 0.000 0.528 290 L N 0.914 122.196 121.223 0.097 0.000 2.587 290 L HA -0.174 4.166 4.340 -0.000 0.000 0.315 290 L C 1.414 178.303 176.870 0.032 0.000 1.288 290 L CA 0.328 55.206 54.840 0.064 0.000 0.849 290 L CB 0.322 42.403 42.059 0.037 0.000 1.080 290 L HN 0.083 nan 8.230 nan 0.000 0.541 291 S N -0.737 114.976 115.700 0.023 0.000 2.524 291 S HA -0.042 4.428 4.470 -0.000 0.000 0.216 291 S C 0.753 175.351 174.600 -0.004 0.000 0.987 291 S CA 0.208 58.412 58.200 0.007 0.000 0.909 291 S CB 0.176 63.378 63.200 0.003 0.000 0.781 291 S HN 0.662 nan 8.310 nan 0.000 0.521 292 S N 2.197 117.896 115.700 -0.002 0.000 2.414 292 S HA 0.211 4.681 4.470 -0.000 0.000 0.290 292 S C 1.265 175.856 174.600 -0.015 0.000 1.160 292 S CA -0.670 57.536 58.200 0.011 0.000 1.069 292 S CB 0.212 63.447 63.200 0.059 0.000 1.012 292 S HN 0.310 nan 8.310 nan 0.000 0.510 293 R N 2.576 123.054 120.500 -0.036 0.000 2.179 293 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 293 R C 2.062 178.290 176.300 -0.120 0.000 1.119 293 R CA 2.077 58.131 56.100 -0.077 0.000 0.915 293 R CB -1.007 29.242 30.300 -0.085 0.000 0.870 293 R HN 0.673 nan 8.270 nan 0.000 0.432 294 L N 0.811 121.939 121.223 -0.158 0.000 2.081 294 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 294 L C 2.354 179.144 176.870 -0.133 0.000 1.080 294 L CA 2.144 56.810 54.840 -0.290 0.000 0.754 294 L CB -0.627 41.065 42.059 -0.611 0.000 0.893 294 L HN 0.291 nan 8.230 nan 0.000 0.433 295 A N -0.624 122.241 122.820 0.074 0.000 1.877 295 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 295 A C 2.464 179.853 177.584 -0.324 0.000 1.186 295 A CA 2.014 54.026 52.037 -0.043 0.000 0.620 295 A CB -1.269 17.693 19.000 -0.064 0.000 0.822 295 A HN 0.603 nan 8.150 nan 0.000 0.443 296 A N 0.322 123.012 122.820 -0.218 0.000 1.842 296 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 296 A C 2.162 179.563 177.584 -0.306 0.000 1.206 296 A CA 1.857 53.750 52.037 -0.239 0.000 0.630 296 A CB -1.063 17.842 19.000 -0.158 0.000 0.839 296 A HN 0.551 nan 8.150 nan 0.000 0.447 297 L N -0.846 120.219 121.223 -0.264 0.000 2.013 297 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 297 L C 3.057 179.747 176.870 -0.300 0.000 1.073 297 L CA 1.441 56.113 54.840 -0.280 0.000 0.753 297 L CB -1.155 40.817 42.059 -0.145 0.000 0.890 297 L HN 0.477 nan 8.230 nan 0.000 0.432 298 A N 0.010 122.648 122.820 -0.303 0.000 1.927 298 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 298 A C 2.390 179.749 177.584 -0.375 0.000 1.185 298 A CA 2.410 54.258 52.037 -0.314 0.000 0.639 298 A CB -0.917 17.895 19.000 -0.312 0.000 0.820 298 A HN 0.235 nan 8.150 nan 0.000 0.451 299 V N -0.556 119.059 119.914 -0.499 0.000 2.273 299 V HA -0.215 3.904 4.120 -0.000 0.000 0.242 299 V C 2.480 178.398 176.094 -0.293 0.000 1.035 299 V CA 2.071 64.138 62.300 -0.388 0.000 1.013 299 V CB -0.702 30.891 31.823 -0.384 0.000 0.652 299 V HN 0.804 nan 8.190 nan 0.000 0.452 300 E N -0.145 119.824 120.200 -0.384 0.000 2.108 300 E HA -0.291 4.059 4.350 -0.000 0.000 0.203 300 E C 1.531 177.857 176.600 -0.456 0.000 1.022 300 E CA 2.040 58.152 56.400 -0.480 0.000 0.823 300 E CB -0.076 29.199 29.700 -0.709 0.000 0.744 300 E HN 0.754 nan 8.360 nan 0.000 0.456 301 H N -0.664 118.330 119.070 -0.127 0.000 2.505 301 H HA 0.212 4.768 4.556 -0.000 0.000 0.286 301 H C -0.163 175.100 175.328 -0.110 0.000 1.072 301 H CA 0.168 56.151 56.048 -0.108 0.000 1.141 301 H CB 0.646 30.344 29.762 -0.107 0.000 1.550 301 H HN 0.032 nan 8.280 nan 0.000 0.547 302 K N 0.847 121.214 120.400 -0.055 0.000 3.156 302 K HA -0.187 4.133 4.320 -0.000 0.000 0.266 302 K C 1.056 177.611 176.600 -0.074 0.000 0.966 302 K CA 0.061 56.309 56.287 -0.065 0.000 0.719 302 K CB -2.049 30.420 32.500 -0.052 0.000 1.333 302 K HN 0.350 nan 8.250 nan 0.000 0.468 303 L N -1.607 119.567 121.223 -0.083 0.000 1.948 303 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 303 L C 1.647 178.452 176.870 -0.109 0.000 1.074 303 L CA 1.889 56.664 54.840 -0.108 0.000 0.753 303 L CB -0.484 41.479 42.059 -0.159 0.000 0.888 303 L HN 0.653 nan 8.230 nan 0.000 0.432 304 C N -3.799 115.472 119.300 -0.048 0.000 2.771 304 C HA 0.406 4.865 4.460 -0.000 0.000 0.333 304 C C 1.671 176.701 174.990 0.067 0.000 1.267 304 C CA -0.909 58.124 59.018 0.026 0.000 1.721 304 C CB 1.251 29.071 27.740 0.133 0.000 2.222 304 C HN 0.311 nan 8.230 nan 0.000 0.485 305 H N 0.605 119.730 119.070 0.092 0.000 2.512 305 H HA 0.187 4.743 4.556 -0.000 0.000 0.279 305 H C 0.853 176.176 175.328 -0.009 0.000 0.999 305 H CA 1.735 57.809 56.048 0.044 0.000 1.283 305 H CB 0.401 30.169 29.762 0.009 0.000 1.421 305 H HN 0.959 nan 8.280 nan 0.000 0.554 306 S N -0.615 115.183 115.700 0.163 0.000 2.683 306 S HA 0.392 4.862 4.470 -0.000 0.000 0.278 306 S C -1.404 173.320 174.600 0.205 0.000 1.059 306 S CA -1.055 57.169 58.200 0.040 0.000 0.847 306 S CB 1.248 64.453 63.200 0.009 0.000 1.078 306 S HN 0.180 nan 8.310 nan 0.000 0.456 307 F N -0.584 119.417 119.950 0.087 0.000 2.678 307 F HA 0.867 5.394 4.527 -0.000 0.000 0.308 307 F C -1.635 174.249 175.800 0.140 0.000 1.118 307 F CA -0.746 57.330 58.000 0.127 0.000 0.959 307 F CB 1.254 40.287 39.000 0.055 0.000 1.305 307 F HN 0.997 nan 8.300 nan 0.000 0.443 308 Q N 0.885 121.043 119.800 0.597 0.000 2.353 308 Q HA 0.601 4.941 4.340 -0.000 0.000 0.275 308 Q C -1.485 174.855 176.000 0.567 0.000 1.029 308 Q CA -1.013 55.061 55.803 0.452 0.000 0.848 308 Q CB 2.272 31.202 28.738 0.319 0.000 1.390 308 Q HN 0.880 nan 8.270 nan 0.000 0.401 309 T N -0.331 114.502 114.554 0.465 0.000 2.899 309 T HA 0.792 5.142 4.350 -0.000 0.000 0.284 309 T C -0.290 174.683 174.700 0.454 0.000 1.004 309 T CA -0.473 61.872 62.100 0.409 0.000 1.043 309 T CB 0.494 69.512 68.868 0.250 0.000 1.013 309 T HN 0.685 nan 8.240 nan 0.000 0.518 310 F N -0.876 119.073 119.950 -0.002 0.000 2.669 310 F HA 0.632 5.159 4.527 -0.000 0.000 0.315 310 F C -1.380 174.300 175.800 -0.200 0.000 1.109 310 F CA -1.504 56.489 58.000 -0.011 0.000 1.028 310 F CB 1.032 40.118 39.000 0.144 0.000 1.287 310 F HN 0.558 nan 8.300 nan 0.000 0.452 311 N N 2.014 120.589 118.700 -0.209 0.000 2.813 311 N HA 0.221 4.961 4.740 -0.000 0.000 0.282 311 N C -1.238 174.200 175.510 -0.120 0.000 1.748 311 N CA -0.167 52.692 53.050 -0.319 0.000 0.860 311 N CB 0.725 38.949 38.487 -0.439 0.000 1.204 311 N HN 0.726 nan 8.380 nan 0.000 0.490 312 T N 1.036 115.612 114.554 0.038 0.000 2.792 312 T HA 0.089 4.439 4.350 -0.000 0.000 0.286 312 T C 0.123 174.705 174.700 -0.196 0.000 0.970 312 T CA 0.591 62.705 62.100 0.023 0.000 1.187 312 T CB 0.131 69.160 68.868 0.269 0.000 0.915 312 T HN 0.226 nan 8.240 nan 0.000 0.529 313 S N 2.284 117.664 115.700 -0.534 0.000 2.690 313 S HA 0.744 5.214 4.470 -0.000 0.000 0.291 313 S C -0.966 173.107 174.600 -0.878 0.000 1.138 313 S CA -0.641 57.060 58.200 -0.831 0.000 1.013 313 S CB 0.788 63.044 63.200 -1.574 0.000 1.053 313 S HN 0.631 nan 8.310 nan 0.000 0.539 314 Y N -0.536 119.521 120.300 -0.405 0.000 2.644 314 Y HA 0.218 4.768 4.550 -0.000 0.000 0.338 314 Y C 1.671 177.696 175.900 0.208 0.000 1.119 314 Y CA -0.810 57.334 58.100 0.073 0.000 1.060 314 Y CB 1.016 39.510 38.460 0.057 0.000 1.294 314 Y HN 0.730 nan 8.280 nan 0.000 0.472 315 S N 0.037 116.082 115.700 0.576 0.000 2.389 315 S HA -0.287 4.183 4.470 -0.000 0.000 0.229 315 S C 1.088 175.831 174.600 0.239 0.000 1.048 315 S CA 2.276 60.712 58.200 0.392 0.000 1.117 315 S CB -0.434 62.905 63.200 0.231 0.000 1.020 315 S HN 0.878 nan 8.310 nan 0.000 0.430 316 D N -0.364 120.128 120.400 0.154 0.000 2.388 316 D HA 0.188 4.828 4.640 -0.000 0.000 0.208 316 D C 1.203 177.558 176.300 0.090 0.000 1.035 316 D CA 0.729 54.786 54.000 0.096 0.000 0.875 316 D CB -0.086 40.742 40.800 0.046 0.000 0.984 316 D HN 0.485 nan 8.370 nan 0.000 0.508 317 T N -1.311 113.306 114.554 0.106 0.000 2.644 317 T HA 0.654 5.004 4.350 -0.000 0.000 0.253 317 T C -0.752 174.063 174.700 0.193 0.000 0.910 317 T CA 0.100 62.282 62.100 0.138 0.000 1.066 317 T CB 1.593 70.538 68.868 0.129 0.000 1.484 317 T HN 0.306 nan 8.240 nan 0.000 0.560 318 G N -0.182 108.797 108.800 0.298 0.000 2.368 318 G HA2 0.514 4.474 3.960 -0.000 0.000 0.293 318 G HA3 0.514 4.474 3.960 -0.000 0.000 0.293 318 G C -2.177 172.882 174.900 0.265 0.000 1.467 318 G CA -0.650 44.603 45.100 0.255 0.000 0.804 318 G HN 0.722 nan 8.290 nan 0.000 0.535 319 L N 1.231 122.569 121.223 0.192 0.000 2.480 319 L HA 0.344 4.683 4.340 -0.000 0.000 0.253 319 L C -0.873 175.922 176.870 -0.125 0.000 1.324 319 L CA -0.444 54.456 54.840 0.099 0.000 0.916 319 L CB 1.081 43.329 42.059 0.314 0.000 1.160 319 L HN 0.527 nan 8.230 nan 0.000 0.503 320 F N 1.887 121.640 119.950 -0.328 0.000 2.467 320 F HA 0.619 5.146 4.527 -0.000 0.000 0.362 320 F C 0.796 176.351 175.800 -0.408 0.000 1.090 320 F CA 0.776 58.513 58.000 -0.439 0.000 1.202 320 F CB 0.986 39.760 39.000 -0.377 0.000 1.113 320 F HN 0.365 nan 8.300 nan 0.000 0.541 321 G N 4.415 112.622 108.800 -0.988 0.000 2.562 321 G HA2 0.465 4.425 3.960 -0.000 0.000 0.190 321 G HA3 0.465 4.425 3.960 -0.000 0.000 0.190 321 G C -1.669 173.192 174.900 -0.064 0.000 1.196 321 G CA -0.165 44.783 45.100 -0.252 0.000 0.986 321 G HN 0.929 nan 8.290 nan 0.000 0.512 322 F N -0.744 119.464 119.950 0.430 0.000 2.725 322 F HA 0.772 5.299 4.527 -0.000 0.000 0.309 322 F C -1.522 174.509 175.800 0.384 0.000 1.132 322 F CA -1.343 56.943 58.000 0.478 0.000 0.957 322 F CB 1.495 40.512 39.000 0.028 0.000 1.286 322 F HN 0.762 nan 8.300 nan 0.000 0.440 323 H N 3.213 122.594 119.070 0.519 0.000 2.782 323 H HA 0.632 5.188 4.556 -0.000 0.000 0.347 323 H C -2.192 173.312 175.328 0.293 0.000 1.038 323 H CA -0.785 55.368 56.048 0.175 0.000 1.255 323 H CB 1.932 31.646 29.762 -0.080 0.000 1.623 323 H HN 0.806 nan 8.280 nan 0.000 0.525 324 F N 2.788 122.533 119.950 -0.342 0.000 2.588 324 F HA 0.661 5.188 4.527 -0.000 0.000 0.314 324 F C -1.860 173.662 175.800 -0.462 0.000 1.069 324 F CA -1.067 56.767 58.000 -0.277 0.000 0.931 324 F CB 1.098 40.068 39.000 -0.050 0.000 1.260 324 F HN 0.093 nan 8.300 nan 0.000 0.465 325 V N 2.182 122.037 119.914 -0.098 0.000 2.483 325 V HA 0.920 5.040 4.120 -0.000 0.000 0.297 325 V C -0.244 175.916 176.094 0.111 0.000 1.027 325 V CA -0.288 61.866 62.300 -0.244 0.000 0.855 325 V CB 0.536 32.077 31.823 -0.471 0.000 0.995 325 V HN 1.320 nan 8.190 nan 0.000 0.424 326 A N 3.067 125.983 122.820 0.159 0.000 2.583 326 A HA 0.720 5.040 4.320 -0.000 0.000 0.289 326 A C -0.984 176.693 177.584 0.156 0.000 1.151 326 A CA -0.768 51.372 52.037 0.172 0.000 0.695 326 A CB 1.146 20.218 19.000 0.120 0.000 1.290 326 A HN 0.669 nan 8.150 nan 0.000 0.419 327 D N 1.830 122.276 120.400 0.076 0.000 2.443 327 D HA 0.146 4.786 4.640 -0.000 0.000 0.239 327 D C -1.192 175.150 176.300 0.069 0.000 1.136 327 D CA -0.518 53.531 54.000 0.082 0.000 0.879 327 D CB 0.933 41.746 40.800 0.022 0.000 1.195 327 D HN 0.291 nan 8.370 nan 0.000 0.443 328 P HA -0.176 nan 4.420 nan 0.000 0.218 328 P C 1.100 178.425 177.300 0.041 0.000 1.147 328 P CA 1.097 64.233 63.100 0.060 0.000 0.827 328 P CB 0.293 32.025 31.700 0.053 0.000 0.778 329 L N -0.443 120.794 121.223 0.025 0.000 2.685 329 L HA 0.138 4.478 4.340 -0.000 0.000 0.233 329 L C 1.644 178.507 176.870 -0.012 0.000 1.173 329 L CA 0.491 55.334 54.840 0.005 0.000 0.961 329 L CB -0.354 41.704 42.059 -0.002 0.000 1.217 329 L HN 0.109 nan 8.230 nan 0.000 0.478 330 S N -3.022 112.674 115.700 -0.007 0.000 2.684 330 S HA 0.158 4.628 4.470 -0.000 0.000 0.268 330 S C 1.507 176.089 174.600 -0.030 0.000 1.075 330 S CA -0.339 57.840 58.200 -0.036 0.000 1.184 330 S CB -0.012 63.154 63.200 -0.056 0.000 1.129 330 S HN 0.196 nan 8.310 nan 0.000 0.630 331 I N 2.589 123.181 120.570 0.037 0.000 2.141 331 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 331 I C 2.485 178.634 176.117 0.054 0.000 1.035 331 I CA 2.338 63.713 61.300 0.125 0.000 1.302 331 I CB -0.788 37.312 38.000 0.168 0.000 1.006 331 I HN 0.372 nan 8.210 nan 0.000 0.413 332 D N 1.105 121.519 120.400 0.023 0.000 2.119 332 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 332 D C 1.815 178.098 176.300 -0.029 0.000 0.987 332 D CA 1.846 55.848 54.000 0.004 0.000 0.858 332 D CB -0.192 40.594 40.800 -0.024 0.000 1.008 332 D HN 0.223 nan 8.370 nan 0.000 0.450 333 D N -0.437 119.923 120.400 -0.065 0.000 2.242 333 D HA -0.274 4.366 4.640 -0.000 0.000 0.190 333 D C 1.980 178.245 176.300 -0.058 0.000 1.012 333 D CA 1.436 55.402 54.000 -0.055 0.000 0.875 333 D CB -0.488 40.249 40.800 -0.105 0.000 0.922 333 D HN 0.254 nan 8.370 nan 0.000 0.448 334 M N 0.498 119.978 119.600 -0.200 0.000 2.286 334 M HA -0.228 4.252 4.480 -0.000 0.000 0.262 334 M C 2.236 178.219 176.300 -0.530 0.000 1.071 334 M CA 1.614 56.643 55.300 -0.451 0.000 1.091 334 M CB -0.855 31.319 32.600 -0.710 0.000 1.260 334 M HN 0.054 nan 8.290 nan 0.000 0.442 335 M N -0.067 119.245 119.600 -0.481 0.000 2.204 335 M HA -0.284 4.196 4.480 -0.000 0.000 0.255 335 M C 1.938 178.146 176.300 -0.154 0.000 1.073 335 M CA 2.408 57.593 55.300 -0.190 0.000 1.084 335 M CB -1.274 31.401 32.600 0.126 0.000 1.289 335 M HN 0.495 nan 8.290 nan 0.000 0.419 336 F N 0.408 120.242 119.950 -0.194 0.000 2.045 336 F HA -0.342 4.185 4.527 -0.000 0.000 0.297 336 F C 2.306 177.978 175.800 -0.214 0.000 1.114 336 F CA 2.339 60.238 58.000 -0.169 0.000 1.207 336 F CB -1.213 37.697 39.000 -0.151 0.000 0.964 336 F HN 0.380 nan 8.300 nan 0.000 0.486 337 C N 0.598 119.654 119.300 -0.407 0.000 2.413 337 C HA -0.102 4.358 4.460 -0.000 0.000 0.276 337 C C 3.112 177.761 174.990 -0.568 0.000 1.248 337 C CA 1.010 59.721 59.018 -0.513 0.000 1.742 337 C CB -1.991 25.550 27.740 -0.331 0.000 2.017 337 C HN 0.709 nan 8.230 nan 0.000 0.481 338 A N 0.594 123.029 122.820 -0.643 0.000 1.842 338 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 338 A C 2.059 179.270 177.584 -0.621 0.000 1.206 338 A CA 1.977 53.496 52.037 -0.863 0.000 0.630 338 A CB -1.018 17.218 19.000 -1.273 0.000 0.839 338 A HN 0.727 nan 8.150 nan 0.000 0.447 339 Q N -0.752 118.822 119.800 -0.377 0.000 2.268 339 Q HA -0.190 4.150 4.340 -0.000 0.000 0.210 339 Q C 2.057 177.983 176.000 -0.123 0.000 0.988 339 Q CA 1.179 56.918 55.803 -0.106 0.000 0.883 339 Q CB -0.521 28.206 28.738 -0.019 0.000 0.911 339 Q HN 0.745 nan 8.270 nan 0.000 0.430 340 G N 1.241 109.832 108.800 -0.349 0.000 2.414 340 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.215 340 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.215 340 G C 1.223 176.021 174.900 -0.170 0.000 1.188 340 G CA 0.532 45.427 45.100 -0.342 0.000 0.783 340 G HN 0.191 nan 8.290 nan 0.000 0.537 341 E N 0.327 120.399 120.200 -0.214 0.000 2.065 341 E HA -0.171 4.179 4.350 -0.000 0.000 0.201 341 E C 2.125 178.789 176.600 0.107 0.000 1.016 341 E CA 0.919 57.255 56.400 -0.106 0.000 0.818 341 E CB -0.495 29.078 29.700 -0.211 0.000 0.749 341 E HN 0.556 nan 8.360 nan 0.000 0.453 342 W N 0.810 122.086 121.300 -0.040 0.000 2.301 342 W HA -0.177 4.483 4.660 -0.000 0.000 0.325 342 W C 2.335 178.879 176.519 0.043 0.000 1.250 342 W CA 1.056 58.438 57.345 0.061 0.000 1.261 342 W CB -0.970 28.570 29.460 0.133 0.000 1.157 342 W HN 0.112 nan 8.180 nan 0.000 0.473 343 M N -0.538 119.216 119.600 0.256 0.000 2.073 343 M HA -0.229 4.251 4.480 -0.000 0.000 0.258 343 M C 2.089 178.466 176.300 0.129 0.000 1.070 343 M CA 1.698 57.095 55.300 0.162 0.000 1.103 343 M CB -1.851 30.792 32.600 0.071 0.000 1.321 343 M HN 0.056 nan 8.290 nan 0.000 0.405 344 R N 0.119 120.656 120.500 0.062 0.000 2.105 344 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 344 R C 2.269 178.610 176.300 0.068 0.000 1.135 344 R CA 1.112 57.231 56.100 0.032 0.000 0.967 344 R CB -0.259 30.031 30.300 -0.017 0.000 0.861 344 R HN 0.348 nan 8.270 nan 0.000 0.442 345 L N -0.567 120.722 121.223 0.109 0.000 2.012 345 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 345 L C 2.253 179.177 176.870 0.090 0.000 1.073 345 L CA 1.234 56.141 54.840 0.110 0.000 0.748 345 L CB -0.320 41.836 42.059 0.163 0.000 0.891 345 L HN 0.374 nan 8.230 nan 0.000 0.431 346 C N -1.043 118.325 119.300 0.114 0.000 2.539 346 C HA 0.002 4.462 4.460 -0.000 0.000 0.271 346 C C 2.325 177.380 174.990 0.109 0.000 1.412 346 C CA 0.944 60.030 59.018 0.113 0.000 1.729 346 C CB -1.528 26.333 27.740 0.201 0.000 1.739 346 C HN 0.700 nan 8.230 nan 0.000 0.570 347 T N -3.585 111.030 114.554 0.103 0.000 3.057 347 T HA 0.060 4.410 4.350 -0.000 0.000 0.254 347 T C 1.054 175.781 174.700 0.046 0.000 0.965 347 T CA 0.869 63.020 62.100 0.085 0.000 0.978 347 T CB -0.272 68.666 68.868 0.117 0.000 1.169 347 T HN 0.409 nan 8.240 nan 0.000 0.489 348 S N 0.988 116.708 115.700 0.033 0.000 3.021 348 S HA 0.297 4.767 4.470 -0.000 0.000 0.252 348 S C -0.007 174.603 174.600 0.017 0.000 0.996 348 S CA -0.468 57.741 58.200 0.016 0.000 1.084 348 S CB -0.203 62.994 63.200 -0.006 0.000 1.021 348 S HN 0.274 nan 8.310 nan 0.000 0.566 349 T N 4.146 118.717 114.554 0.028 0.000 2.928 349 T HA 0.346 4.696 4.350 -0.000 0.000 0.305 349 T C 0.748 175.463 174.700 0.024 0.000 1.035 349 T CA 0.700 62.818 62.100 0.030 0.000 1.145 349 T CB 0.761 69.655 68.868 0.042 0.000 0.963 349 T HN 0.711 nan 8.240 nan 0.000 0.545 350 T N 0.627 115.193 114.554 0.021 0.000 2.923 350 T HA 0.379 4.729 4.350 -0.000 0.000 0.281 350 T C 1.151 175.864 174.700 0.022 0.000 0.995 350 T CA -0.972 61.139 62.100 0.018 0.000 0.985 350 T CB 1.132 70.007 68.868 0.012 0.000 1.114 350 T HN 0.372 nan 8.240 nan 0.000 0.548 351 E N 0.652 120.864 120.200 0.020 0.000 2.106 351 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 351 E C 2.416 179.030 176.600 0.023 0.000 0.984 351 E CA 1.095 57.508 56.400 0.022 0.000 0.806 351 E CB -0.576 29.136 29.700 0.020 0.000 0.750 351 E HN 0.675 nan 8.360 nan 0.000 0.458 352 S N 1.173 116.884 115.700 0.019 0.000 2.402 352 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 352 S C 1.808 176.421 174.600 0.022 0.000 1.021 352 S CA 0.771 58.982 58.200 0.018 0.000 0.974 352 S CB -0.066 63.142 63.200 0.012 0.000 0.800 352 S HN 0.311 nan 8.310 nan 0.000 0.484 353 E N 0.832 121.046 120.200 0.023 0.000 2.047 353 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 353 E C 2.428 179.052 176.600 0.040 0.000 0.987 353 E CA 1.607 58.025 56.400 0.029 0.000 0.799 353 E CB -0.371 29.346 29.700 0.029 0.000 0.752 353 E HN 0.547 nan 8.360 nan 0.000 0.449 354 V N 0.100 120.039 119.914 0.042 0.000 2.358 354 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 354 V C 2.351 178.475 176.094 0.050 0.000 1.047 354 V CA 1.954 64.285 62.300 0.051 0.000 1.035 354 V CB -0.700 31.152 31.823 0.049 0.000 0.658 354 V HN 0.118 nan 8.190 nan 0.000 0.452 355 K N 0.673 121.098 120.400 0.041 0.000 2.052 355 K HA -0.323 3.997 4.320 -0.000 0.000 0.215 355 K C 2.537 179.162 176.600 0.042 0.000 1.053 355 K CA 2.572 58.882 56.287 0.038 0.000 0.934 355 K CB -0.338 32.180 32.500 0.029 0.000 0.717 355 K HN 0.580 nan 8.250 nan 0.000 0.450 356 R N 0.101 120.626 120.500 0.042 0.000 2.082 356 R HA -0.173 4.167 4.340 -0.000 0.000 0.228 356 R C 2.248 178.596 176.300 0.080 0.000 1.140 356 R CA 1.705 57.834 56.100 0.049 0.000 0.920 356 R CB -0.646 29.674 30.300 0.035 0.000 0.828 356 R HN 0.305 nan 8.270 nan 0.000 0.430 357 A N 1.488 124.359 122.820 0.085 0.000 1.906 357 A HA -0.348 3.972 4.320 -0.000 0.000 0.222 357 A C 2.087 179.751 177.584 0.133 0.000 1.282 357 A CA 2.528 54.642 52.037 0.128 0.000 0.675 357 A CB -0.874 18.193 19.000 0.111 0.000 0.838 357 A HN 0.534 nan 8.150 nan 0.000 0.469 358 K N -0.865 119.588 120.400 0.089 0.000 2.015 358 K HA -0.248 4.072 4.320 -0.000 0.000 0.220 358 K C 1.835 178.467 176.600 0.052 0.000 1.055 358 K CA 1.844 58.171 56.287 0.066 0.000 0.951 358 K CB -0.415 32.119 32.500 0.057 0.000 0.725 358 K HN 0.571 nan 8.250 nan 0.000 0.449 359 N N 0.133 118.862 118.700 0.048 0.000 2.205 359 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 359 N C 1.772 177.305 175.510 0.039 0.000 1.015 359 N CA 1.340 54.399 53.050 0.016 0.000 0.862 359 N CB -0.436 38.057 38.487 0.011 0.000 0.986 359 N HN 0.372 nan 8.380 nan 0.000 0.429 360 H N 0.753 119.821 119.070 -0.002 0.000 2.307 360 H HA 0.027 4.583 4.556 -0.000 0.000 0.303 360 H C 1.984 177.312 175.328 -0.000 0.000 1.073 360 H CA 0.971 57.022 56.048 0.006 0.000 1.338 360 H CB -0.473 29.308 29.762 0.031 0.000 1.389 360 H HN 0.033 nan 8.280 nan 0.000 0.503 361 L N 1.117 122.322 121.223 -0.031 0.000 2.013 361 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 361 L C 2.289 179.077 176.870 -0.136 0.000 1.073 361 L CA 1.731 56.507 54.840 -0.107 0.000 0.753 361 L CB -0.800 41.247 42.059 -0.019 0.000 0.890 361 L HN 0.244 nan 8.230 nan 0.000 0.432 362 R N -1.034 119.421 120.500 -0.075 0.000 2.113 362 R HA -0.202 4.138 4.340 -0.000 0.000 0.244 362 R C 2.375 178.629 176.300 -0.077 0.000 1.142 362 R CA 1.767 57.838 56.100 -0.048 0.000 0.953 362 R CB -0.816 29.460 30.300 -0.041 0.000 0.860 362 R HN 0.406 nan 8.270 nan 0.000 0.438 363 S N 0.220 115.845 115.700 -0.124 0.000 2.353 363 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 363 S C 2.047 176.570 174.600 -0.128 0.000 1.035 363 S CA 1.364 59.490 58.200 -0.123 0.000 1.025 363 S CB -0.213 62.909 63.200 -0.130 0.000 0.902 363 S HN 0.528 nan 8.310 nan 0.000 0.440 364 A N 1.495 124.192 122.820 -0.206 0.000 1.908 364 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 364 A C 2.125 179.643 177.584 -0.109 0.000 1.181 364 A CA 1.938 53.875 52.037 -0.167 0.000 0.627 364 A CB -0.747 18.124 19.000 -0.214 0.000 0.818 364 A HN 0.609 nan 8.150 nan 0.000 0.445 365 M N -0.234 119.293 119.600 -0.121 0.000 2.089 365 M HA -0.200 4.280 4.480 -0.000 0.000 0.257 365 M C 1.900 178.198 176.300 -0.005 0.000 1.071 365 M CA 2.554 57.804 55.300 -0.084 0.000 1.096 365 M CB -0.310 32.243 32.600 -0.078 0.000 1.330 365 M HN 0.207 nan 8.290 nan 0.000 0.403 366 V N 0.792 120.708 119.914 0.003 0.000 2.270 366 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 366 V C 2.654 178.749 176.094 0.003 0.000 1.043 366 V CA 1.869 64.184 62.300 0.026 0.000 1.014 366 V CB -1.421 30.423 31.823 0.034 0.000 0.645 366 V HN 0.684 nan 8.190 nan 0.000 0.447 367 A N -0.956 121.852 122.820 -0.020 0.000 2.186 367 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 367 A C 2.099 179.674 177.584 -0.014 0.000 1.159 367 A CA 1.322 53.346 52.037 -0.021 0.000 0.680 367 A CB -0.364 18.615 19.000 -0.035 0.000 0.787 367 A HN 0.576 nan 8.150 nan 0.000 0.467 368 Q N -0.834 118.958 119.800 -0.013 0.000 2.331 368 Q HA 0.126 4.466 4.340 -0.000 0.000 0.203 368 Q C 0.332 176.327 176.000 -0.008 0.000 0.944 368 Q CA 0.621 56.421 55.803 -0.005 0.000 0.892 368 Q CB 0.045 28.784 28.738 0.002 0.000 0.983 368 Q HN 0.662 nan 8.270 nan 0.000 0.482 369 L N 1.519 122.738 121.223 -0.006 0.000 2.701 369 L HA 0.294 4.634 4.340 -0.000 0.000 0.237 369 L C -0.577 176.288 176.870 -0.009 0.000 1.204 369 L CA -0.324 54.507 54.840 -0.015 0.000 1.109 369 L CB 0.373 42.427 42.059 -0.009 0.000 1.409 369 L HN -0.173 nan 8.230 nan 0.000 0.428 370 D N 1.631 122.026 120.400 -0.008 0.000 2.432 370 D HA 0.579 5.219 4.640 -0.000 0.000 0.265 370 D C 0.320 176.618 176.300 -0.004 0.000 1.160 370 D CA 0.367 54.364 54.000 -0.004 0.000 0.911 370 D CB 0.957 41.755 40.800 -0.002 0.000 1.052 370 D HN 0.491 nan 8.370 nan 0.000 0.508 371 G N 1.039 109.835 108.800 -0.007 0.000 2.373 371 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.634 371 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.634 371 G C 0.879 175.772 174.900 -0.012 0.000 1.267 371 G CA 0.010 45.106 45.100 -0.005 0.000 1.008 371 G HN 0.370 nan 8.290 nan 0.000 0.497 372 T N -2.690 111.860 114.554 -0.007 0.000 2.684 372 T HA 0.048 4.398 4.350 -0.000 0.000 0.253 372 T C 2.393 177.084 174.700 -0.015 0.000 1.057 372 T CA 2.902 64.998 62.100 -0.007 0.000 1.162 372 T CB -1.208 67.661 68.868 0.003 0.000 0.868 372 T HN 1.092 nan 8.240 nan 0.000 0.409 373 T N 3.625 118.172 114.554 -0.010 0.000 2.594 373 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 373 T C -0.390 174.268 174.700 -0.070 0.000 1.070 373 T CA 2.253 64.319 62.100 -0.056 0.000 1.166 373 T CB -1.785 67.056 68.868 -0.045 0.000 0.862 373 T HN 0.378 nan 8.240 nan 0.000 0.436 374 P HA -0.110 nan 4.420 nan 0.000 0.217 374 P C 1.782 179.028 177.300 -0.091 0.000 1.162 374 P CA 0.856 63.929 63.100 -0.045 0.000 0.901 374 P CB -0.341 31.346 31.700 -0.021 0.000 0.793 375 V N -0.572 119.291 119.914 -0.086 0.000 2.231 375 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 375 V C 2.679 178.659 176.094 -0.190 0.000 1.054 375 V CA 2.271 64.498 62.300 -0.122 0.000 1.015 375 V CB -1.623 30.149 31.823 -0.084 0.000 0.638 375 V HN 0.289 nan 8.190 nan 0.000 0.444 376 C N 0.219 119.432 119.300 -0.144 0.000 2.391 376 C HA -0.229 4.231 4.460 -0.000 0.000 0.276 376 C C 2.908 177.543 174.990 -0.591 0.000 1.217 376 C CA 2.025 60.937 59.018 -0.177 0.000 1.766 376 C CB -0.838 26.942 27.740 0.067 0.000 2.046 376 C HN 0.766 nan 8.230 nan 0.000 0.475 377 E N 0.461 120.368 120.200 -0.487 0.000 2.023 377 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 377 E C 2.058 178.257 176.600 -0.669 0.000 1.003 377 E CA 2.776 58.773 56.400 -0.670 0.000 0.809 377 E CB -0.880 28.743 29.700 -0.129 0.000 0.755 377 E HN 0.597 nan 8.360 nan 0.000 0.449 378 T N 0.996 115.317 114.554 -0.389 0.000 2.653 378 T HA -0.180 4.169 4.350 -0.000 0.000 0.268 378 T C 1.932 176.332 174.700 -0.499 0.000 1.035 378 T CA 1.863 63.747 62.100 -0.360 0.000 1.154 378 T CB -0.359 68.303 68.868 -0.344 0.000 0.862 378 T HN 0.186 nan 8.240 nan 0.000 0.441 379 I N 0.818 121.091 120.570 -0.496 0.000 2.163 379 I HA -0.077 4.093 4.170 -0.000 0.000 0.240 379 I C 2.991 178.877 176.117 -0.386 0.000 1.081 379 I CA 1.277 62.352 61.300 -0.374 0.000 1.353 379 I CB -0.992 36.848 38.000 -0.266 0.000 1.054 379 I HN 0.321 nan 8.210 nan 0.000 0.407 380 G N 0.227 108.575 108.800 -0.754 0.000 2.505 380 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.220 380 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.220 380 G C 1.730 176.298 174.900 -0.552 0.000 1.145 380 G CA 1.372 45.942 45.100 -0.885 0.000 0.761 380 G HN 0.384 nan 8.290 nan 0.000 0.571 381 S N -1.047 114.308 115.700 -0.575 0.000 2.478 381 S HA 0.096 4.566 4.470 -0.000 0.000 0.222 381 S C 1.784 176.310 174.600 -0.124 0.000 1.008 381 S CA 0.049 58.077 58.200 -0.286 0.000 0.928 381 S CB -0.207 62.853 63.200 -0.232 0.000 0.781 381 S HN 0.585 nan 8.310 nan 0.000 0.518 382 H N 1.216 120.171 119.070 -0.192 0.000 2.299 382 H HA 0.033 4.589 4.556 -0.000 0.000 0.302 382 H C 1.976 177.269 175.328 -0.057 0.000 1.078 382 H CA 1.345 57.362 56.048 -0.051 0.000 1.323 382 H CB -0.091 29.627 29.762 -0.073 0.000 1.381 382 H HN 0.251 nan 8.280 nan 0.000 0.498 383 L N 0.179 121.433 121.223 0.051 0.000 2.012 383 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 383 L C 2.574 179.435 176.870 -0.016 0.000 1.073 383 L CA 0.516 55.364 54.840 0.013 0.000 0.748 383 L CB -0.352 41.712 42.059 0.009 0.000 0.891 383 L HN 0.201 nan 8.230 nan 0.000 0.431 384 L N -0.198 121.000 121.223 -0.041 0.000 2.083 384 L HA -0.171 4.168 4.340 -0.000 0.000 0.209 384 L C 2.115 178.915 176.870 -0.117 0.000 1.083 384 L CA 1.820 56.633 54.840 -0.044 0.000 0.752 384 L CB -0.672 41.380 42.059 -0.011 0.000 0.899 384 L HN 0.320 nan 8.230 nan 0.000 0.433 385 N N -2.688 115.846 118.700 -0.276 0.000 2.591 385 N HA -0.029 4.711 4.740 -0.000 0.000 0.200 385 N C 1.651 176.951 175.510 -0.349 0.000 1.040 385 N CA 0.699 53.455 53.050 -0.491 0.000 0.911 385 N CB -0.085 37.609 38.487 -1.320 0.000 1.259 385 N HN 0.246 nan 8.380 nan 0.000 0.438 386 Y N 0.815 120.982 120.300 -0.222 0.000 2.561 386 Y HA 0.148 4.698 4.550 -0.000 0.000 0.291 386 Y C 1.978 177.825 175.900 -0.088 0.000 1.141 386 Y CA 0.837 58.864 58.100 -0.122 0.000 1.303 386 Y CB -0.024 38.295 38.460 -0.236 0.000 1.015 386 Y HN 0.265 nan 8.280 nan 0.000 0.547 387 G N -0.397 108.434 108.800 0.052 0.000 2.850 387 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.207 387 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.207 387 G C 0.947 175.857 174.900 0.017 0.000 1.302 387 G CA 0.192 45.312 45.100 0.032 0.000 0.832 387 G HN 0.294 nan 8.290 nan 0.000 0.543 388 R N 0.421 120.922 120.500 0.002 0.000 3.412 388 R HA 0.845 5.185 4.340 -0.000 0.000 0.216 388 R C -0.253 176.044 176.300 -0.004 0.000 1.677 388 R CA -0.457 55.634 56.100 -0.015 0.000 0.931 388 R CB 0.180 30.455 30.300 -0.042 0.000 2.019 388 R HN 0.483 nan 8.270 nan 0.000 0.537 389 R N 0.708 121.196 120.500 -0.020 0.000 2.437 389 R HA 0.480 4.820 4.340 -0.000 0.000 0.310 389 R C -0.945 175.329 176.300 -0.044 0.000 0.955 389 R CA -0.468 55.672 56.100 0.067 0.000 0.851 389 R CB 0.573 30.866 30.300 -0.012 0.000 1.161 389 R HN 0.650 nan 8.270 nan 0.000 0.446 390 I N 4.438 124.998 120.570 -0.016 0.000 2.291 390 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 390 I C 0.400 176.315 176.117 -0.336 0.000 1.050 390 I CA -0.584 60.423 61.300 -0.487 0.000 1.245 390 I CB 1.271 38.485 38.000 -1.311 0.000 1.405 390 I HN 0.778 nan 8.210 nan 0.000 0.478 391 S N 6.351 121.889 115.700 -0.270 0.000 2.593 391 S HA 0.272 4.742 4.470 -0.000 0.000 0.269 391 S C 1.168 175.702 174.600 -0.109 0.000 1.334 391 S CA -0.606 57.501 58.200 -0.155 0.000 1.015 391 S CB 1.092 64.222 63.200 -0.117 0.000 0.912 391 S HN 0.602 nan 8.310 nan 0.000 0.541 392 L N 0.737 121.965 121.223 0.008 0.000 2.083 392 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 392 L C 2.900 179.817 176.870 0.078 0.000 1.083 392 L CA 1.938 56.852 54.840 0.124 0.000 0.752 392 L CB -0.801 41.323 42.059 0.108 0.000 0.899 392 L HN 0.951 nan 8.230 nan 0.000 0.433 393 E N 0.708 120.901 120.200 -0.012 0.000 2.085 393 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 393 E C 2.024 178.621 176.600 -0.004 0.000 0.994 393 E CA 1.758 58.135 56.400 -0.039 0.000 0.801 393 E CB 0.037 29.697 29.700 -0.068 0.000 0.743 393 E HN 0.504 nan 8.360 nan 0.000 0.453 394 E N -0.058 120.121 120.200 -0.035 0.000 2.001 394 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 394 E C 1.908 178.559 176.600 0.085 0.000 0.994 394 E CA 1.318 57.689 56.400 -0.048 0.000 0.815 394 E CB -0.505 29.081 29.700 -0.191 0.000 0.770 394 E HN 0.462 nan 8.360 nan 0.000 0.453 395 W N 1.753 123.037 121.300 -0.026 0.000 2.269 395 W HA -0.335 4.325 4.660 -0.000 0.000 0.336 395 W C 2.427 178.954 176.519 0.013 0.000 1.333 395 W CA 0.968 58.304 57.345 -0.015 0.000 1.299 395 W CB -0.437 29.021 29.460 -0.004 0.000 1.126 395 W HN 0.383 nan 8.180 nan 0.000 0.474 396 D N -0.165 120.412 120.400 0.294 0.000 2.133 396 D HA -0.244 4.396 4.640 -0.000 0.000 0.192 396 D C 2.142 178.532 176.300 0.151 0.000 1.001 396 D CA 2.067 56.187 54.000 0.200 0.000 0.844 396 D CB -0.453 40.447 40.800 0.167 0.000 0.944 396 D HN 0.146 nan 8.370 nan 0.000 0.447 397 S N 0.205 115.975 115.700 0.117 0.000 2.351 397 S HA -0.207 4.263 4.470 -0.000 0.000 0.220 397 S C 2.126 176.790 174.600 0.107 0.000 1.035 397 S CA 1.540 59.793 58.200 0.088 0.000 1.031 397 S CB -0.239 62.995 63.200 0.057 0.000 0.928 397 S HN 0.291 nan 8.310 nan 0.000 0.433 398 R N 0.180 120.763 120.500 0.139 0.000 2.174 398 R HA -0.100 4.240 4.340 -0.000 0.000 0.253 398 R C 2.233 178.611 176.300 0.129 0.000 1.165 398 R CA 1.897 58.089 56.100 0.153 0.000 0.984 398 R CB -0.513 29.935 30.300 0.247 0.000 0.873 398 R HN 0.519 nan 8.270 nan 0.000 0.456 399 I N -0.605 120.041 120.570 0.126 0.000 2.339 399 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 399 I C 1.886 178.053 176.117 0.084 0.000 1.096 399 I CA 0.813 62.168 61.300 0.092 0.000 1.408 399 I CB -0.079 37.969 38.000 0.080 0.000 1.092 399 I HN 0.025 nan 8.210 nan 0.000 0.423 400 S N 0.921 116.676 115.700 0.091 0.000 2.469 400 S HA -0.109 4.361 4.470 -0.000 0.000 0.238 400 S C 2.043 176.682 174.600 0.066 0.000 0.998 400 S CA 1.070 59.317 58.200 0.079 0.000 0.957 400 S CB -0.227 63.023 63.200 0.084 0.000 0.764 400 S HN 0.497 nan 8.310 nan 0.000 0.514 401 A N 1.322 124.183 122.820 0.069 0.000 1.832 401 A HA 0.079 4.399 4.320 -0.000 0.000 0.214 401 A C 1.113 178.731 177.584 0.055 0.000 1.200 401 A CA 0.580 52.653 52.037 0.060 0.000 0.610 401 A CB -0.854 18.186 19.000 0.066 0.000 0.842 401 A HN 0.268 nan 8.150 nan 0.000 0.444 402 V N 2.654 122.604 119.914 0.060 0.000 2.726 402 V HA 0.108 4.228 4.120 -0.000 0.000 0.304 402 V C 0.090 176.214 176.094 0.049 0.000 1.115 402 V CA 0.884 63.217 62.300 0.055 0.000 1.264 402 V CB -0.459 31.400 31.823 0.060 0.000 0.867 402 V HN 0.806 nan 8.190 nan 0.000 0.498 403 D N 3.461 123.887 120.400 0.043 0.000 2.744 403 D HA 0.574 5.214 4.640 -0.000 0.000 0.304 403 D C 0.640 176.962 176.300 0.036 0.000 1.179 403 D CA -0.041 53.982 54.000 0.038 0.000 1.024 403 D CB 1.846 42.666 40.800 0.033 0.000 1.453 403 D HN 0.446 nan 8.370 nan 0.000 0.529 404 A N 0.867 123.706 122.820 0.032 0.000 1.862 404 A HA -0.286 4.034 4.320 -0.000 0.000 0.214 404 A C 2.123 179.723 177.584 0.026 0.000 1.228 404 A CA 3.332 55.387 52.037 0.030 0.000 0.665 404 A CB -1.150 17.865 19.000 0.025 0.000 0.845 404 A HN 0.726 nan 8.150 nan 0.000 0.459 405 R N -0.755 119.758 120.500 0.021 0.000 2.265 405 R HA -0.285 4.055 4.340 -0.000 0.000 0.256 405 R C 2.209 178.519 176.300 0.017 0.000 1.120 405 R CA 2.880 58.990 56.100 0.016 0.000 0.956 405 R CB -0.874 29.435 30.300 0.014 0.000 0.925 405 R HN 0.659 nan 8.270 nan 0.000 0.448 406 M N -0.863 118.751 119.600 0.023 0.000 2.115 406 M HA -0.224 4.256 4.480 -0.000 0.000 0.258 406 M C 1.999 178.314 176.300 0.025 0.000 1.071 406 M CA 2.487 57.802 55.300 0.026 0.000 1.100 406 M CB -0.250 32.371 32.600 0.034 0.000 1.292 406 M HN 0.162 nan 8.290 nan 0.000 0.415 407 V N 0.743 120.675 119.914 0.030 0.000 2.250 407 V HA -0.393 3.727 4.120 -0.000 0.000 0.250 407 V C 2.327 178.433 176.094 0.020 0.000 1.060 407 V CA 2.437 64.755 62.300 0.030 0.000 1.030 407 V CB -1.089 30.760 31.823 0.044 0.000 0.643 407 V HN 0.506 nan 8.190 nan 0.000 0.445 408 R N -0.105 120.409 120.500 0.022 0.000 2.113 408 R HA -0.210 4.130 4.340 -0.000 0.000 0.231 408 R C 2.181 178.481 176.300 0.001 0.000 1.129 408 R CA 2.160 58.271 56.100 0.017 0.000 0.915 408 R CB -0.886 29.423 30.300 0.016 0.000 0.837 408 R HN 0.570 nan 8.270 nan 0.000 0.430 409 D N 0.192 120.589 120.400 -0.005 0.000 2.154 409 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 409 D C 2.027 178.317 176.300 -0.016 0.000 1.003 409 D CA 1.678 55.667 54.000 -0.019 0.000 0.849 409 D CB -0.320 40.472 40.800 -0.013 0.000 0.942 409 D HN 0.072 nan 8.370 nan 0.000 0.446 410 V N 1.020 120.940 119.914 0.011 0.000 2.295 410 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 410 V C 2.849 178.973 176.094 0.050 0.000 1.049 410 V CA 1.530 63.864 62.300 0.055 0.000 1.024 410 V CB -0.759 31.090 31.823 0.044 0.000 0.648 410 V HN 0.290 nan 8.190 nan 0.000 0.447 411 C N -0.082 119.194 119.300 -0.040 0.000 2.429 411 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 411 C C 3.159 178.096 174.990 -0.088 0.000 1.262 411 C CA 1.253 60.191 59.018 -0.135 0.000 1.733 411 C CB -1.093 26.588 27.740 -0.099 0.000 2.010 411 C HN 0.620 nan 8.230 nan 0.000 0.483 412 S N 0.693 116.378 115.700 -0.025 0.000 2.353 412 S HA -0.258 4.212 4.470 -0.000 0.000 0.222 412 S C 1.869 176.440 174.600 -0.047 0.000 1.035 412 S CA 1.717 59.923 58.200 0.010 0.000 1.025 412 S CB -0.450 62.725 63.200 -0.041 0.000 0.902 412 S HN 0.679 nan 8.310 nan 0.000 0.440 413 K N 0.007 120.343 120.400 -0.107 0.000 2.077 413 K HA -0.228 4.091 4.320 -0.000 0.000 0.213 413 K C 1.531 177.885 176.600 -0.410 0.000 1.051 413 K CA 2.025 58.154 56.287 -0.264 0.000 0.929 413 K CB -0.242 32.077 32.500 -0.302 0.000 0.715 413 K HN 0.476 nan 8.250 nan 0.000 0.451 414 Y N -1.021 119.147 120.300 -0.220 0.000 2.458 414 Y HA 0.209 4.759 4.550 -0.000 0.000 0.254 414 Y C 1.598 177.296 175.900 -0.336 0.000 1.120 414 Y CA -0.003 57.923 58.100 -0.291 0.000 1.282 414 Y CB 0.486 38.688 38.460 -0.429 0.000 1.109 414 Y HN 0.012 nan 8.280 nan 0.000 0.526 415 I N -2.582 117.866 120.570 -0.204 0.000 3.445 415 I HA -0.023 4.147 4.170 -0.000 0.000 0.288 415 I C 0.113 176.163 176.117 -0.112 0.000 1.198 415 I CA -0.113 61.002 61.300 -0.308 0.000 1.417 415 I CB 0.005 37.682 38.000 -0.539 0.000 1.205 415 I HN -0.106 nan 8.210 nan 0.000 0.448 416 Y N 3.843 124.085 120.300 -0.096 0.000 2.650 416 Y HA -0.095 4.455 4.550 -0.000 0.000 0.331 416 Y C 0.815 176.730 175.900 0.025 0.000 1.165 416 Y CA 0.397 58.498 58.100 0.002 0.000 1.473 416 Y CB 0.045 38.509 38.460 0.007 0.000 1.224 416 Y HN 0.162 nan 8.280 nan 0.000 0.533 417 D N 2.581 122.883 120.400 -0.163 0.000 2.811 417 D HA -0.229 4.411 4.640 -0.000 0.000 0.231 417 D C -0.838 175.495 176.300 0.055 0.000 1.157 417 D CA 0.752 54.753 54.000 0.002 0.000 0.716 417 D CB -0.450 40.403 40.800 0.087 0.000 1.077 417 D HN 0.343 nan 8.370 nan 0.000 0.428 418 K N -0.212 120.215 120.400 0.045 0.000 2.123 418 K HA 0.423 4.743 4.320 -0.000 0.000 0.259 418 K C 0.083 176.755 176.600 0.119 0.000 0.960 418 K CA -0.548 55.782 56.287 0.071 0.000 0.872 418 K CB 1.457 33.982 32.500 0.042 0.000 1.079 418 K HN 0.102 nan 8.250 nan 0.000 0.440 419 C N 4.558 123.955 119.300 0.162 0.000 2.566 419 C HA 0.295 4.755 4.460 -0.000 0.000 0.393 419 C C -1.376 173.776 174.990 0.269 0.000 1.309 419 C CA -0.859 58.296 59.018 0.228 0.000 1.801 419 C CB -0.256 27.600 27.740 0.193 0.000 2.493 419 C HN 0.572 nan 8.230 nan 0.000 0.575 420 P HA 0.561 nan 4.420 nan 0.000 0.289 420 P C -1.289 176.164 177.300 0.255 0.000 1.300 420 P CA -0.421 62.839 63.100 0.267 0.000 0.828 420 P CB 1.415 33.226 31.700 0.186 0.000 1.235 421 A N 0.496 123.446 122.820 0.216 0.000 2.304 421 A HA 0.621 4.941 4.320 -0.000 0.000 0.323 421 A C -0.969 176.662 177.584 0.078 0.000 1.195 421 A CA -0.536 51.560 52.037 0.100 0.000 0.826 421 A CB 0.107 19.143 19.000 0.059 0.000 1.184 421 A HN 0.510 nan 8.150 nan 0.000 0.496 422 L N 2.176 123.443 121.223 0.074 0.000 2.365 422 L HA 0.830 5.170 4.340 -0.000 0.000 0.273 422 L C -0.160 176.708 176.870 -0.002 0.000 1.000 422 L CA -0.111 54.743 54.840 0.023 0.000 0.819 422 L CB 1.892 43.989 42.059 0.063 0.000 1.284 422 L HN 0.879 nan 8.230 nan 0.000 0.418 423 A N 4.229 127.027 122.820 -0.038 0.000 2.357 423 A HA 0.925 5.245 4.320 -0.000 0.000 0.295 423 A C -1.024 176.548 177.584 -0.019 0.000 1.121 423 A CA -0.004 52.020 52.037 -0.021 0.000 0.742 423 A CB 1.097 20.080 19.000 -0.029 0.000 1.181 423 A HN 1.038 nan 8.150 nan 0.000 0.454 424 A N 1.986 124.809 122.820 0.005 0.000 2.355 424 A HA 0.812 5.132 4.320 -0.000 0.000 0.317 424 A C -0.931 176.690 177.584 0.063 0.000 1.094 424 A CA -0.533 51.514 52.037 0.017 0.000 0.764 424 A CB 1.401 20.406 19.000 0.009 0.000 1.230 424 A HN 1.400 nan 8.150 nan 0.000 0.448 425 V N 1.326 121.296 119.914 0.094 0.000 2.777 425 V HA 0.864 4.984 4.120 -0.000 0.000 0.306 425 V C 0.580 176.747 176.094 0.121 0.000 1.112 425 V CA 0.355 62.728 62.300 0.123 0.000 0.917 425 V CB 0.984 32.892 31.823 0.141 0.000 1.018 425 V HN 2.425 nan 8.190 nan 0.000 0.426 426 G N 5.245 114.106 108.800 0.101 0.000 2.378 426 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.198 426 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.198 426 G C -2.938 172.008 174.900 0.077 0.000 1.223 426 G CA -0.159 45.002 45.100 0.100 0.000 1.088 426 G HN 0.654 nan 8.290 nan 0.000 0.530 427 P HA 0.295 nan 4.420 nan 0.000 0.214 427 P C 1.218 178.553 177.300 0.058 0.000 1.826 427 P CA -0.146 62.990 63.100 0.060 0.000 0.977 427 P CB -0.918 30.818 31.700 0.060 0.000 1.930 428 I N -2.562 118.041 120.570 0.055 0.000 3.680 428 I HA 0.049 4.219 4.170 -0.000 0.000 0.306 428 I C 1.641 177.783 176.117 0.042 0.000 1.260 428 I CA 0.059 61.391 61.300 0.052 0.000 1.201 428 I CB -0.672 37.356 38.000 0.047 0.000 1.009 428 I HN 0.026 nan 8.210 nan 0.000 0.467 429 E N 1.954 122.175 120.200 0.035 0.000 2.108 429 E HA -0.357 3.993 4.350 -0.000 0.000 0.203 429 E C 2.217 178.832 176.600 0.025 0.000 1.022 429 E CA 2.271 58.687 56.400 0.026 0.000 0.823 429 E CB -0.146 29.567 29.700 0.021 0.000 0.744 429 E HN 0.708 nan 8.360 nan 0.000 0.456 430 Q N 0.065 119.881 119.800 0.027 0.000 2.112 430 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 430 Q C 0.767 176.782 176.000 0.025 0.000 0.987 430 Q CA 1.179 56.994 55.803 0.020 0.000 0.858 430 Q CB -0.161 28.589 28.738 0.019 0.000 0.905 430 Q HN 0.338 nan 8.270 nan 0.000 0.420 431 L N 1.066 122.316 121.223 0.044 0.000 2.319 431 L HA 0.460 4.800 4.340 -0.000 0.000 0.280 431 L C -1.159 175.735 176.870 0.040 0.000 1.099 431 L CA -0.092 54.779 54.840 0.052 0.000 0.828 431 L CB 0.753 42.865 42.059 0.088 0.000 1.150 431 L HN 0.103 nan 8.230 nan 0.000 0.442 432 L N 3.666 124.908 121.223 0.031 0.000 2.491 432 L HA 0.496 4.836 4.340 -0.000 0.000 0.254 432 L C -1.305 175.586 176.870 0.035 0.000 1.048 432 L CA -0.678 54.181 54.840 0.032 0.000 0.855 432 L CB 1.832 43.906 42.059 0.024 0.000 1.466 432 L HN 0.868 nan 8.230 nan 0.000 0.409 433 D N 0.444 120.874 120.400 0.050 0.000 7.409 433 D HA -0.298 4.342 4.640 -0.000 0.000 0.261 433 D C 0.015 176.371 176.300 0.093 0.000 2.013 433 D CA 1.045 55.089 54.000 0.074 0.000 1.856 433 D CB -0.132 40.700 40.800 0.055 0.000 0.826 433 D HN 0.536 nan 8.370 nan 0.000 0.520 434 Y N 4.768 125.074 120.300 0.011 0.000 2.165 434 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 434 Y C 2.101 178.017 175.900 0.027 0.000 1.155 434 Y CA 2.156 60.265 58.100 0.015 0.000 1.164 434 Y CB -0.116 38.344 38.460 0.001 0.000 0.978 434 Y HN 0.504 nan 8.280 nan 0.000 0.513 435 N N 0.323 119.177 118.700 0.258 0.000 2.060 435 N HA -0.235 4.505 4.740 -0.000 0.000 0.195 435 N C 1.867 177.416 175.510 0.065 0.000 1.028 435 N CA 1.645 54.801 53.050 0.176 0.000 0.861 435 N CB -0.287 38.275 38.487 0.126 0.000 1.029 435 N HN 0.355 nan 8.380 nan 0.000 0.428 436 R N 0.964 121.483 120.500 0.033 0.000 2.075 436 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 436 R C 2.402 178.676 176.300 -0.043 0.000 1.126 436 R CA 0.497 56.598 56.100 0.002 0.000 0.963 436 R CB -0.852 29.453 30.300 0.008 0.000 0.858 436 R HN 0.378 nan 8.270 nan 0.000 0.435 437 I N 0.446 120.958 120.570 -0.098 0.000 2.226 437 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 437 I C 2.617 178.613 176.117 -0.202 0.000 1.100 437 I CA 1.141 62.348 61.300 -0.155 0.000 1.374 437 I CB -0.322 37.528 38.000 -0.251 0.000 1.057 437 I HN 0.039 nan 8.210 nan 0.000 0.413 438 R N 1.590 121.914 120.500 -0.292 0.000 2.082 438 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 438 R C 2.328 178.613 176.300 -0.026 0.000 1.136 438 R CA 2.254 58.257 56.100 -0.162 0.000 0.935 438 R CB -0.942 29.355 30.300 -0.006 0.000 0.842 438 R HN 0.191 nan 8.270 nan 0.000 0.430 439 S N -0.562 115.128 115.700 -0.016 0.000 2.440 439 S HA -0.117 4.353 4.470 -0.000 0.000 0.240 439 S C 1.573 175.946 174.600 -0.378 0.000 1.014 439 S CA 1.225 59.345 58.200 -0.133 0.000 0.980 439 S CB -0.516 62.649 63.200 -0.059 0.000 0.775 439 S HN 0.676 nan 8.310 nan 0.000 0.499 440 G N 0.195 108.888 108.800 -0.180 0.000 3.155 440 G HA2 0.078 4.038 3.960 -0.000 0.000 0.213 440 G HA3 0.078 4.038 3.960 -0.000 0.000 0.213 440 G C 0.779 175.605 174.900 -0.124 0.000 1.196 440 G CA -0.034 44.981 45.100 -0.141 0.000 0.846 440 G HN 0.341 nan 8.290 nan 0.000 0.516 441 M N -0.008 119.491 119.600 -0.168 0.000 2.371 441 M HA 0.299 4.779 4.480 -0.000 0.000 0.246 441 M C -0.402 175.753 176.300 -0.242 0.000 1.103 441 M CA -0.095 55.156 55.300 -0.082 0.000 1.010 441 M CB -0.508 32.106 32.600 0.024 0.000 1.457 441 M HN 0.439 nan 8.290 nan 0.000 0.486 442 Y N -3.801 116.349 120.300 -0.250 0.000 2.552 442 Y HA 0.530 5.080 4.550 -0.000 0.000 0.337 442 Y C -0.877 175.124 175.900 0.168 0.000 1.094 442 Y CA -2.048 55.824 58.100 -0.381 0.000 1.028 442 Y CB 0.403 38.601 38.460 -0.437 0.000 1.321 442 Y HN 0.253 nan 8.280 nan 0.000 0.456 443 W N 3.273 124.687 121.300 0.190 0.000 3.098 443 W HA 0.142 4.802 4.660 -0.000 0.000 0.455 443 W C -1.493 175.071 176.519 0.075 0.000 1.824 443 W CA 0.527 57.982 57.345 0.182 0.000 0.466 443 W CB -1.151 28.399 29.460 0.150 0.000 2.861 443 W HN 1.337 nan 8.180 nan 0.000 0.432 444 I N 0.000 120.558 120.570 -0.019 0.000 2.984 444 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 444 I CA 0.000 61.189 61.300 -0.185 0.000 1.566 444 I CB 0.000 nan 38.000 nan 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494