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 1y9a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGLAMLGIG RIGWIEKKIP ECGPLDALVR PLALAPCTSD THTVWAGAIG DATA SEQUENCE DRHDMILGHE AVGQIVKVGS LVKRLKVGDK VIVPAITPDW GEEESQRGYP DATA SEQUENCE MHSGGMLGGW KFSNFKDGVF SEVFHVNEAD ANLALLPRDI KPEDAVMLSD DATA SEQUENCE MVTTGFHGAE LANIKLGDTV CVIGIGPVGL MSVAGANHLG AGRIFAVGSR DATA SEQUENCE KHCCDIALEY GATDIINYKN GDIVEQILKA TDGKGVDKVV IAGGXVHTFA DATA SEQUENCE QAVKMIKPGS DIGNVNYLGE GDNIDIPRSE WGVGMGHKHI HGGLTPGGRV DATA SEQUENCE RMEKLASLIS TGKLDTSKLI THRFEGLEKV EDALMLMKNK PADLIKPVVR DATA SEQUENCE IHYDDEDTLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.664 32.600 0.107 0.000 1.302 2 K N 1.071 121.567 120.400 0.160 0.000 2.110 2 K HA 0.912 5.232 4.320 0.000 0.000 0.263 2 K C -0.328 176.479 176.600 0.345 0.000 0.975 2 K CA -0.149 56.284 56.287 0.242 0.000 0.895 2 K CB 1.970 34.591 32.500 0.202 0.000 1.060 2 K HN 0.922 nan 8.250 nan 0.000 0.448 3 G N 0.914 109.949 108.800 0.391 0.000 2.718 3 G HA2 0.411 4.371 3.960 0.000 0.000 0.295 3 G HA3 0.411 4.371 3.960 0.000 0.000 0.295 3 G C -1.899 172.964 174.900 -0.062 0.000 1.421 3 G CA -0.657 44.597 45.100 0.257 0.000 0.902 3 G HN 0.354 nan 8.290 nan 0.000 0.501 4 L N 1.631 122.519 121.223 -0.558 0.000 2.260 4 L HA 0.792 5.132 4.340 0.000 0.000 0.289 4 L C 0.417 177.073 176.870 -0.358 0.000 1.057 4 L CA -0.316 53.976 54.840 -0.913 0.000 0.811 4 L CB 0.507 41.843 42.059 -1.205 0.000 1.184 4 L HN 0.852 nan 8.230 nan 0.000 0.429 5 A N 5.818 128.468 122.820 -0.284 0.000 2.384 5 A HA 0.668 4.988 4.320 0.000 0.000 0.312 5 A C -0.611 176.874 177.584 -0.165 0.000 1.113 5 A CA -0.783 51.158 52.037 -0.160 0.000 0.779 5 A CB 1.200 20.149 19.000 -0.086 0.000 1.307 5 A HN 0.787 nan 8.150 nan 0.000 0.436 6 M N 2.172 121.685 119.600 -0.146 0.000 2.162 6 M HA 0.429 4.909 4.480 0.000 0.000 0.356 6 M C -1.450 174.796 176.300 -0.090 0.000 1.303 6 M CA -0.047 55.156 55.300 -0.163 0.000 1.116 6 M CB -0.062 32.439 32.600 -0.166 0.000 1.632 6 M HN 0.561 nan 8.290 nan 0.000 0.469 7 L N 6.425 127.594 121.223 -0.090 0.000 2.843 7 L HA 0.524 4.864 4.340 0.000 0.000 0.234 7 L C 0.430 177.289 176.870 -0.019 0.000 1.264 7 L CA -0.578 54.237 54.840 -0.043 0.000 1.052 7 L CB -0.403 41.624 42.059 -0.053 0.000 1.372 7 L HN 1.067 nan 8.230 nan 0.000 0.466 8 G N 0.787 109.633 108.800 0.076 0.000 2.716 8 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 8 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 8 G C -0.317 174.568 174.900 -0.024 0.000 1.337 8 G CA -1.011 44.152 45.100 0.106 0.000 0.829 8 G HN 0.268 nan 8.290 nan 0.000 0.599 9 I N 1.783 122.343 120.570 -0.016 0.000 2.821 9 I HA 0.230 4.400 4.170 0.000 0.000 0.294 9 I C 1.801 177.876 176.117 -0.070 0.000 1.210 9 I CA 2.213 63.475 61.300 -0.062 0.000 1.430 9 I CB 0.234 38.225 38.000 -0.014 0.000 1.356 9 I HN 2.130 nan 8.210 nan 0.000 0.563 10 G N 4.915 113.610 108.800 -0.174 0.000 2.176 10 G HA2 -0.255 3.705 3.960 0.000 0.000 0.232 10 G HA3 -0.255 3.705 3.960 0.000 0.000 0.232 10 G C 0.227 175.057 174.900 -0.117 0.000 0.986 10 G CA 0.017 45.062 45.100 -0.092 0.000 0.643 10 G HN 0.678 nan 8.290 nan 0.000 0.522 11 R N 0.292 120.660 120.500 -0.220 0.000 2.621 11 R HA 0.711 5.051 4.340 0.000 0.000 0.284 11 R C -0.325 175.853 176.300 -0.202 0.000 0.998 11 R CA -0.881 55.150 56.100 -0.116 0.000 0.895 11 R CB 1.269 31.550 30.300 -0.031 0.000 1.195 11 R HN 0.658 nan 8.270 nan 0.000 0.450 12 I N 0.086 120.583 120.570 -0.121 0.000 2.693 12 I HA 0.949 5.119 4.170 0.000 0.000 0.303 12 I C -0.524 175.552 176.117 -0.067 0.000 1.025 12 I CA -0.793 60.425 61.300 -0.136 0.000 1.086 12 I CB 2.532 40.444 38.000 -0.146 0.000 1.268 12 I HN 0.692 nan 8.210 nan 0.000 0.440 13 G N 3.213 111.940 108.800 -0.121 0.000 2.632 13 G HA2 0.418 4.378 3.960 0.000 0.000 0.292 13 G HA3 0.418 4.378 3.960 0.000 0.000 0.292 13 G C -2.401 172.412 174.900 -0.145 0.000 1.465 13 G CA -0.865 44.196 45.100 -0.065 0.000 0.824 13 G HN 0.701 nan 8.290 nan 0.000 0.509 14 W N 0.851 122.165 121.300 0.023 0.000 2.266 14 W HA 0.575 5.235 4.660 0.000 0.000 0.317 14 W C 0.934 177.466 176.519 0.022 0.000 1.310 14 W CA -0.087 57.273 57.345 0.024 0.000 1.207 14 W CB 0.846 30.316 29.460 0.016 0.000 1.199 14 W HN 0.531 nan 8.180 nan 0.000 0.544 15 I N -0.613 120.103 120.570 0.243 0.000 3.174 15 I HA 0.647 4.817 4.170 0.000 0.000 0.313 15 I C -0.994 175.223 176.117 0.166 0.000 1.155 15 I CA -1.548 59.846 61.300 0.158 0.000 0.977 15 I CB 2.305 40.353 38.000 0.080 0.000 1.248 15 I HN 0.189 nan 8.210 nan 0.000 0.453 16 E N 2.551 122.820 120.200 0.116 0.000 2.175 16 E HA 0.518 4.868 4.350 0.000 0.000 0.278 16 E C -1.420 175.229 176.600 0.081 0.000 0.969 16 E CA -0.429 56.031 56.400 0.100 0.000 0.796 16 E CB 1.365 31.110 29.700 0.076 0.000 1.104 16 E HN 0.565 nan 8.360 nan 0.000 0.395 17 K N 2.875 123.326 120.400 0.084 0.000 2.443 17 K HA 0.351 4.671 4.320 0.000 0.000 0.251 17 K C -0.675 175.964 176.600 0.065 0.000 0.972 17 K CA -1.198 55.131 56.287 0.069 0.000 0.833 17 K CB 1.826 34.371 32.500 0.075 0.000 1.317 17 K HN 0.518 nan 8.250 nan 0.000 0.441 18 K N 1.051 121.483 120.400 0.053 0.000 2.180 18 K HA 0.238 4.558 4.320 0.000 0.000 0.251 18 K C -0.108 176.528 176.600 0.059 0.000 1.014 18 K CA -0.375 55.941 56.287 0.049 0.000 0.913 18 K CB 0.368 32.890 32.500 0.037 0.000 1.008 18 K HN 0.410 nan 8.250 nan 0.000 0.490 19 I N 2.438 123.041 120.570 0.054 0.000 2.588 19 I HA 0.055 4.225 4.170 0.000 0.000 0.283 19 I C -1.784 174.372 176.117 0.064 0.000 1.119 19 I CA -2.066 59.271 61.300 0.061 0.000 1.419 19 I CB 0.481 38.508 38.000 0.045 0.000 1.394 19 I HN 0.568 nan 8.210 nan 0.000 0.562 20 P HA 0.075 nan 4.420 nan 0.000 0.269 20 P C -0.640 176.718 177.300 0.096 0.000 1.209 20 P CA -0.212 62.941 63.100 0.088 0.000 0.776 20 P CB 0.407 32.199 31.700 0.152 0.000 0.876 21 E N 0.285 120.526 120.200 0.067 0.000 2.390 21 E HA 0.140 4.490 4.350 0.000 0.000 0.261 21 E C -0.520 176.175 176.600 0.159 0.000 1.076 21 E CA -0.048 56.399 56.400 0.078 0.000 0.905 21 E CB 0.769 30.495 29.700 0.042 0.000 0.984 21 E HN 0.384 nan 8.360 nan 0.000 0.427 22 C N 3.267 122.644 119.300 0.127 0.000 2.291 22 C HA 0.520 4.980 4.460 0.000 0.000 0.322 22 C C 0.689 175.738 174.990 0.097 0.000 1.205 22 C CA -0.393 58.706 59.018 0.135 0.000 1.495 22 C CB -0.862 26.914 27.740 0.059 0.000 2.127 22 C HN 0.778 nan 8.230 nan 0.000 0.452 23 G N 5.893 114.772 108.800 0.133 0.000 2.621 23 G HA2 0.376 4.336 3.960 0.000 0.000 0.271 23 G HA3 0.376 4.336 3.960 0.000 0.000 0.271 23 G C -1.514 173.419 174.900 0.055 0.000 1.236 23 G CA -0.647 44.506 45.100 0.087 0.000 0.958 23 G HN 0.502 nan 8.290 nan 0.000 0.512 24 P HA -0.039 nan 4.420 nan 0.000 0.219 24 P C 1.400 178.713 177.300 0.022 0.000 1.146 24 P CA 0.723 63.839 63.100 0.026 0.000 0.808 24 P CB 0.160 31.875 31.700 0.025 0.000 0.779 25 L N -1.969 119.272 121.223 0.031 0.000 2.640 25 L HA 0.184 4.524 4.340 0.000 0.000 0.230 25 L C 0.448 177.323 176.870 0.008 0.000 1.123 25 L CA 0.538 55.393 54.840 0.025 0.000 0.900 25 L CB -0.406 41.677 42.059 0.041 0.000 1.146 25 L HN -0.158 nan 8.230 nan 0.000 0.484 26 D N -0.081 120.316 120.400 -0.006 0.000 2.388 26 D HA 0.682 5.322 4.640 0.000 0.000 0.254 26 D C -0.102 176.127 176.300 -0.117 0.000 1.111 26 D CA -0.168 53.774 54.000 -0.097 0.000 0.993 26 D CB 1.779 42.507 40.800 -0.119 0.000 1.118 26 D HN 0.016 nan 8.370 nan 0.000 0.502 27 A N 0.436 123.137 122.820 -0.198 0.000 2.475 27 A HA 0.667 4.987 4.320 0.000 0.000 0.301 27 A C -1.148 176.325 177.584 -0.186 0.000 1.059 27 A CA -0.677 51.275 52.037 -0.142 0.000 0.710 27 A CB 1.062 20.009 19.000 -0.089 0.000 1.288 27 A HN 0.445 nan 8.150 nan 0.000 0.408 28 L N 1.403 122.541 121.223 -0.141 0.000 2.325 28 L HA 0.757 5.097 4.340 0.000 0.000 0.278 28 L C -0.882 175.836 176.870 -0.252 0.000 1.023 28 L CA -0.963 53.781 54.840 -0.160 0.000 0.811 28 L CB 1.740 43.746 42.059 -0.089 0.000 1.249 28 L HN 0.446 nan 8.230 nan 0.000 0.431 29 V N 2.341 121.975 119.914 -0.466 0.000 2.760 29 V HA 0.487 4.607 4.120 0.000 0.000 0.309 29 V C -0.490 175.150 176.094 -0.756 0.000 1.077 29 V CA -0.815 61.113 62.300 -0.620 0.000 0.910 29 V CB 2.287 33.644 31.823 -0.777 0.000 1.008 29 V HN 0.850 nan 8.190 nan 0.000 0.424 30 R N 4.179 124.430 120.500 -0.416 0.000 2.532 30 R HA 0.679 5.019 4.340 0.000 0.000 0.295 30 R C -2.895 173.405 176.300 -0.000 0.000 0.968 30 R CA -1.887 54.080 56.100 -0.222 0.000 0.916 30 R CB 2.011 32.143 30.300 -0.280 0.000 1.124 30 R HN 0.405 nan 8.270 nan 0.000 0.463 31 P HA 0.102 nan 4.420 nan 0.000 0.280 31 P C -0.071 177.440 177.300 0.351 0.000 1.244 31 P CA -0.376 62.945 63.100 0.368 0.000 0.784 31 P CB 1.238 33.183 31.700 0.408 0.000 0.913 32 L N 1.600 122.984 121.223 0.267 0.000 2.388 32 L HA 0.369 4.709 4.340 0.000 0.000 0.209 32 L C 1.119 178.088 176.870 0.164 0.000 1.061 32 L CA 0.543 55.521 54.840 0.230 0.000 0.834 32 L CB -0.050 42.114 42.059 0.175 0.000 1.029 32 L HN 0.387 nan 8.230 nan 0.000 0.473 33 A N 0.419 123.330 122.820 0.151 0.000 2.486 33 A HA 0.789 5.109 4.320 0.000 0.000 0.300 33 A C -1.283 176.375 177.584 0.123 0.000 1.048 33 A CA -0.310 51.801 52.037 0.123 0.000 0.696 33 A CB 1.593 20.656 19.000 0.105 0.000 1.278 33 A HN 0.040 nan 8.150 nan 0.000 0.405 34 L N 0.806 122.097 121.223 0.113 0.000 2.409 34 L HA 0.883 5.223 4.340 0.000 0.000 0.262 34 L C -0.014 176.928 176.870 0.120 0.000 0.992 34 L CA -0.741 54.179 54.840 0.132 0.000 0.817 34 L CB 2.416 44.556 42.059 0.136 0.000 1.350 34 L HN 0.961 nan 8.230 nan 0.000 0.411 35 A N 2.517 125.425 122.820 0.146 0.000 2.475 35 A HA 0.969 5.289 4.320 0.000 0.000 0.301 35 A C -2.881 174.813 177.584 0.183 0.000 1.059 35 A CA -1.396 50.715 52.037 0.124 0.000 0.710 35 A CB 2.184 21.229 19.000 0.075 0.000 1.288 35 A HN 0.345 nan 8.150 nan 0.000 0.408 36 P HA 0.550 nan 4.420 nan 0.000 0.283 36 P C -0.842 176.479 177.300 0.037 0.000 1.271 36 P CA -0.463 62.749 63.100 0.187 0.000 0.841 36 P CB 1.654 33.453 31.700 0.166 0.000 1.122 37 C N 0.868 120.158 119.300 -0.016 0.000 2.626 37 C HA 0.352 4.812 4.460 0.000 0.000 0.310 37 C C 2.138 177.141 174.990 0.022 0.000 1.191 37 C CA -0.000 59.011 59.018 -0.011 0.000 1.517 37 C CB 0.473 28.183 27.740 -0.050 0.000 2.102 37 C HN 0.701 nan 8.230 nan 0.000 0.479 38 T N 2.202 116.753 114.554 -0.004 0.000 2.778 38 T HA -0.138 4.212 4.350 0.000 0.000 0.269 38 T C 1.881 176.433 174.700 -0.247 0.000 1.050 38 T CA 2.332 64.364 62.100 -0.113 0.000 1.137 38 T CB -0.052 68.753 68.868 -0.105 0.000 0.860 38 T HN 0.819 nan 8.240 nan 0.000 0.468 39 S N 1.310 117.011 115.700 0.002 0.000 2.374 39 S HA -0.157 4.313 4.470 0.000 0.000 0.227 39 S C 1.804 176.585 174.600 0.302 0.000 1.037 39 S CA 1.211 59.563 58.200 0.254 0.000 1.024 39 S CB -0.421 63.110 63.200 0.551 0.000 0.861 39 S HN 0.491 nan 8.310 nan 0.000 0.456 40 D N 0.829 121.376 120.400 0.246 0.000 2.219 40 D HA -0.068 4.572 4.640 0.000 0.000 0.205 40 D C 2.350 178.740 176.300 0.150 0.000 0.970 40 D CA 1.541 55.656 54.000 0.192 0.000 0.851 40 D CB -0.624 40.234 40.800 0.097 0.000 0.943 40 D HN 0.608 nan 8.370 nan 0.000 0.488 41 T N -1.409 113.233 114.554 0.147 0.000 2.821 41 T HA -0.181 4.169 4.350 0.000 0.000 0.267 41 T C 1.747 176.608 174.700 0.268 0.000 1.046 41 T CA 1.045 63.338 62.100 0.322 0.000 1.139 41 T CB -0.346 68.621 68.868 0.165 0.000 0.871 41 T HN 0.162 nan 8.240 nan 0.000 0.454 42 H N 1.179 120.307 119.070 0.098 0.000 2.357 42 H HA 0.062 4.618 4.556 0.000 0.000 0.301 42 H C 2.660 178.034 175.328 0.077 0.000 1.082 42 H CA 1.760 57.787 56.048 -0.035 0.000 1.342 42 H CB -1.068 28.388 29.762 -0.510 0.000 1.389 42 H HN 0.420 nan 8.280 nan 0.000 0.511 43 T N 0.914 115.638 114.554 0.283 0.000 2.737 43 T HA -0.068 4.282 4.350 0.000 0.000 0.265 43 T C 2.437 177.159 174.700 0.036 0.000 1.038 43 T CA 1.310 63.546 62.100 0.227 0.000 1.144 43 T CB -0.331 68.678 68.868 0.235 0.000 0.866 43 T HN 0.064 nan 8.240 nan 0.000 0.434 44 V N -0.224 119.633 119.914 -0.094 0.000 2.283 44 V HA -0.071 4.049 4.120 0.000 0.000 0.243 44 V C 2.169 178.047 176.094 -0.360 0.000 1.039 44 V CA 1.224 63.271 62.300 -0.421 0.000 1.016 44 V CB -0.437 30.779 31.823 -1.010 0.000 0.650 44 V HN 0.602 nan 8.190 nan 0.000 0.449 45 W N -0.856 120.472 121.300 0.046 0.000 2.812 45 W HA 0.331 4.991 4.660 -0.000 0.000 0.263 45 W C 2.234 178.779 176.519 0.043 0.000 1.284 45 W CA 0.776 58.144 57.345 0.038 0.000 1.430 45 W CB -0.074 29.402 29.460 0.027 0.000 1.088 45 W HN 0.311 nan 8.180 nan 0.000 0.623 46 A N -0.419 122.546 122.820 0.242 0.000 2.220 46 A HA 0.414 4.734 4.320 0.000 0.000 0.211 46 A C 1.693 179.339 177.584 0.102 0.000 1.176 46 A CA 0.899 53.028 52.037 0.153 0.000 0.834 46 A CB -0.659 18.419 19.000 0.129 0.000 0.868 46 A HN 0.306 nan 8.150 nan 0.000 0.488 47 G N -0.969 107.886 108.800 0.091 0.000 2.249 47 G HA2 -0.093 3.867 3.960 0.000 0.000 0.273 47 G HA3 -0.093 3.867 3.960 0.000 0.000 0.273 47 G C 0.976 175.927 174.900 0.085 0.000 1.036 47 G CA 0.726 45.862 45.100 0.061 0.000 0.824 47 G HN 1.382 nan 8.290 nan 0.000 0.504 48 A N -0.369 122.539 122.820 0.147 0.000 2.119 48 A HA 0.372 4.692 4.320 0.000 0.000 0.217 48 A C 1.989 179.702 177.584 0.216 0.000 1.153 48 A CA 1.580 53.733 52.037 0.193 0.000 0.692 48 A CB -0.258 18.879 19.000 0.228 0.000 0.799 48 A HN 1.541 nan 8.150 nan 0.000 0.458 49 I N -5.353 115.319 120.570 0.169 0.000 3.817 49 I HA 0.577 4.747 4.170 0.000 0.000 0.325 49 I C 0.613 176.728 176.117 -0.003 0.000 1.550 49 I CA -0.062 61.276 61.300 0.064 0.000 1.100 49 I CB -0.096 37.902 38.000 -0.003 0.000 1.216 49 I HN 0.320 nan 8.210 nan 0.000 0.481 50 G N 1.907 110.710 108.800 0.006 0.000 2.685 50 G HA2 -0.214 3.746 3.960 0.000 0.000 0.387 50 G HA3 -0.214 3.746 3.960 0.000 0.000 0.387 50 G C -1.273 173.598 174.900 -0.049 0.000 1.324 50 G CA -0.158 44.925 45.100 -0.029 0.000 0.878 50 G HN 0.521 nan 8.290 nan 0.000 0.527 51 D N 0.096 120.450 120.400 -0.077 0.000 2.264 51 D HA 0.689 5.329 4.640 0.000 0.000 0.249 51 D C 0.482 176.678 176.300 -0.172 0.000 1.070 51 D CA -0.245 53.694 54.000 -0.102 0.000 0.912 51 D CB 0.547 41.289 40.800 -0.096 0.000 1.193 51 D HN 0.547 nan 8.370 nan 0.000 0.427 52 R N 1.880 122.282 120.500 -0.164 0.000 2.698 52 R HA 0.381 4.721 4.340 0.000 0.000 0.275 52 R C -0.964 175.302 176.300 -0.058 0.000 1.001 52 R CA -0.700 55.298 56.100 -0.170 0.000 0.896 52 R CB 1.339 31.578 30.300 -0.103 0.000 1.218 52 R HN 0.651 nan 8.270 nan 0.000 0.462 53 H N 0.809 119.850 119.070 -0.049 0.000 2.529 53 H HA 0.193 4.749 4.556 0.000 0.000 0.348 53 H C -0.711 174.593 175.328 -0.040 0.000 1.079 53 H CA -0.796 55.225 56.048 -0.045 0.000 1.198 53 H CB 1.595 31.338 29.762 -0.032 0.000 1.521 53 H HN 0.504 nan 8.280 nan 0.000 0.514 54 D N 1.609 122.055 120.400 0.076 0.000 2.837 54 D HA -0.222 4.418 4.640 0.000 0.000 0.230 54 D C -0.194 176.110 176.300 0.007 0.000 1.152 54 D CA 0.830 54.846 54.000 0.027 0.000 0.736 54 D CB -0.702 40.120 40.800 0.037 0.000 1.084 54 D HN 0.529 nan 8.370 nan 0.000 0.429 55 M N 0.954 120.544 119.600 -0.016 0.000 2.108 55 M HA 0.157 4.637 4.480 0.000 0.000 0.347 55 M C -0.104 176.157 176.300 -0.065 0.000 1.326 55 M CA -0.589 54.687 55.300 -0.040 0.000 1.126 55 M CB 0.404 32.966 32.600 -0.063 0.000 1.606 55 M HN -0.166 nan 8.290 nan 0.000 0.462 56 I N 5.933 126.476 120.570 -0.046 0.000 2.683 56 I HA -0.010 4.160 4.170 0.000 0.000 0.286 56 I C 0.305 176.343 176.117 -0.132 0.000 1.175 56 I CA 0.349 61.611 61.300 -0.064 0.000 1.429 56 I CB -0.337 37.661 38.000 -0.003 0.000 1.371 56 I HN 0.774 nan 8.210 nan 0.000 0.569 57 L N 4.144 125.253 121.223 -0.190 0.000 2.472 57 L HA 0.736 5.076 4.340 0.000 0.000 0.256 57 L C 0.706 177.081 176.870 -0.825 0.000 1.111 57 L CA -0.514 54.131 54.840 -0.325 0.000 0.800 57 L CB 0.761 42.696 42.059 -0.206 0.000 1.286 57 L HN 0.843 nan 8.230 nan 0.000 0.479 58 G N 0.303 108.466 108.800 -1.062 0.000 2.777 58 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 58 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 58 G C -0.450 174.009 174.900 -0.735 0.000 1.177 58 G CA -0.050 44.121 45.100 -1.548 0.000 0.775 58 G HN 1.108 nan 8.290 nan 0.000 0.613 59 H N -0.096 118.720 119.070 -0.422 0.000 3.192 59 H HA 0.388 4.944 4.556 0.000 0.000 0.247 59 H C -0.300 174.920 175.328 -0.181 0.000 1.203 59 H CA 0.090 55.994 56.048 -0.240 0.000 0.973 59 H CB 0.498 30.318 29.762 0.096 0.000 2.500 59 H HN 0.560 nan 8.280 nan 0.000 0.678 60 E N 1.628 121.678 120.200 -0.250 0.000 2.255 60 E HA 0.714 5.064 4.350 0.000 0.000 0.256 60 E C -1.164 175.395 176.600 -0.068 0.000 0.887 60 E CA -0.753 55.589 56.400 -0.097 0.000 0.782 60 E CB 2.399 32.057 29.700 -0.070 0.000 1.214 60 E HN 0.497 nan 8.360 nan 0.000 0.417 61 A N 2.231 125.023 122.820 -0.045 0.000 2.547 61 A HA 0.616 4.936 4.320 0.000 0.000 0.297 61 A C -1.199 176.433 177.584 0.081 0.000 1.056 61 A CA -0.585 51.460 52.037 0.014 0.000 0.688 61 A CB 1.516 20.473 19.000 -0.072 0.000 1.282 61 A HN 0.336 nan 8.150 nan 0.000 0.400 62 V N 1.216 121.198 119.914 0.113 0.000 2.547 62 V HA 0.837 4.957 4.120 0.000 0.000 0.299 62 V C 0.781 176.975 176.094 0.166 0.000 1.040 62 V CA 0.526 62.900 62.300 0.123 0.000 0.913 62 V CB 1.698 33.578 31.823 0.095 0.000 0.992 62 V HN 1.439 nan 8.190 nan 0.000 0.449 63 G N 2.945 111.838 108.800 0.154 0.000 2.766 63 G HA2 0.660 4.620 3.960 0.000 0.000 0.288 63 G HA3 0.660 4.620 3.960 0.000 0.000 0.288 63 G C -1.682 173.243 174.900 0.042 0.000 1.408 63 G CA -0.499 44.681 45.100 0.133 0.000 0.852 63 G HN 0.572 nan 8.290 nan 0.000 0.487 64 Q N -0.058 119.721 119.800 -0.035 0.000 2.323 64 Q HA 0.437 4.777 4.340 0.000 0.000 0.271 64 Q C -0.696 175.224 176.000 -0.133 0.000 1.048 64 Q CA -0.843 54.916 55.803 -0.074 0.000 0.792 64 Q CB 1.831 30.513 28.738 -0.093 0.000 1.280 64 Q HN 0.383 nan 8.270 nan 0.000 0.441 65 I N 5.009 125.518 120.570 -0.102 0.000 2.598 65 I HA -0.043 4.127 4.170 0.000 0.000 0.284 65 I C 1.185 177.225 176.117 -0.127 0.000 1.140 65 I CA 0.490 61.722 61.300 -0.114 0.000 1.420 65 I CB 0.740 38.697 38.000 -0.071 0.000 1.387 65 I HN 0.695 nan 8.210 nan 0.000 0.553 66 V N 2.995 122.821 119.914 -0.147 0.000 3.635 66 V HA 0.380 4.500 4.120 0.000 0.000 0.266 66 V C 0.498 176.530 176.094 -0.102 0.000 1.316 66 V CA 0.139 62.358 62.300 -0.135 0.000 1.060 66 V CB 0.058 31.785 31.823 -0.160 0.000 0.820 66 V HN 0.793 nan 8.190 nan 0.000 0.447 67 K N 0.803 121.147 120.400 -0.093 0.000 2.562 67 K HA 0.642 4.962 4.320 0.000 0.000 0.267 67 K C -1.664 174.899 176.600 -0.062 0.000 0.938 67 K CA -0.265 55.982 56.287 -0.067 0.000 0.840 67 K CB 2.956 35.424 32.500 -0.053 0.000 1.390 67 K HN 0.285 nan 8.250 nan 0.000 0.428 68 V N -0.400 119.487 119.914 -0.045 0.000 2.962 68 V HA 0.847 4.967 4.120 0.000 0.000 0.313 68 V C 0.131 176.211 176.094 -0.023 0.000 1.099 68 V CA -0.564 61.714 62.300 -0.038 0.000 0.971 68 V CB 1.531 33.334 31.823 -0.032 0.000 1.028 68 V HN 0.816 nan 8.190 nan 0.000 0.430 69 G N 1.359 110.148 108.800 -0.017 0.000 2.599 69 G HA2 0.393 4.354 3.960 0.000 0.000 0.264 69 G HA3 0.393 4.354 3.960 0.000 0.000 0.264 69 G C 1.046 175.944 174.900 -0.003 0.000 1.200 69 G CA 0.129 45.227 45.100 -0.003 0.000 0.896 69 G HN 1.727 nan 8.290 nan 0.000 0.536 70 S N -0.238 115.464 115.700 0.002 0.000 2.469 70 S HA -0.047 4.423 4.470 0.000 0.000 0.238 70 S C 1.633 176.233 174.600 0.001 0.000 0.998 70 S CA 0.771 58.971 58.200 0.001 0.000 0.957 70 S CB -0.173 63.029 63.200 0.004 0.000 0.764 70 S HN 0.382 nan 8.310 nan 0.000 0.514 71 L N 1.410 122.635 121.223 0.003 0.000 2.808 71 L HA 0.382 4.722 4.340 0.000 0.000 0.246 71 L C -0.294 176.576 176.870 -0.001 0.000 1.153 71 L CA -0.338 54.504 54.840 0.002 0.000 0.956 71 L CB 0.691 42.755 42.059 0.007 0.000 1.270 71 L HN 0.122 nan 8.230 nan 0.000 0.528 72 V N 1.444 121.355 119.914 -0.004 0.000 2.508 72 V HA 0.069 4.189 4.120 0.000 0.000 0.281 72 V C 0.981 177.069 176.094 -0.010 0.000 1.041 72 V CA 0.226 62.521 62.300 -0.009 0.000 1.016 72 V CB 1.212 33.027 31.823 -0.013 0.000 0.984 72 V HN 0.268 nan 8.190 nan 0.000 0.478 73 K N 3.843 124.236 120.400 -0.012 0.000 2.412 73 K HA 0.268 4.588 4.320 0.000 0.000 0.202 73 K C 1.405 177.997 176.600 -0.014 0.000 1.102 73 K CA 0.210 56.489 56.287 -0.012 0.000 1.027 73 K CB 0.716 33.208 32.500 -0.013 0.000 0.931 73 K HN 0.515 nan 8.250 nan 0.000 0.557 74 R N 0.017 120.508 120.500 -0.016 0.000 2.365 74 R HA 0.337 4.677 4.340 0.000 0.000 0.223 74 R C 0.214 176.507 176.300 -0.013 0.000 0.899 74 R CA 0.043 56.133 56.100 -0.017 0.000 1.059 74 R CB 0.678 30.964 30.300 -0.022 0.000 1.086 74 R HN -0.086 nan 8.270 nan 0.000 0.522 75 L N 1.407 122.622 121.223 -0.013 0.000 2.370 75 L HA 0.478 4.819 4.340 0.000 0.000 0.266 75 L C -0.653 176.208 176.870 -0.014 0.000 1.002 75 L CA -0.971 53.862 54.840 -0.013 0.000 0.818 75 L CB 2.112 44.163 42.059 -0.014 0.000 1.325 75 L HN -0.060 nan 8.230 nan 0.000 0.418 76 K N 0.332 120.724 120.400 -0.013 0.000 2.480 76 K HA 0.665 4.985 4.320 0.000 0.000 0.258 76 K C -1.072 175.517 176.600 -0.019 0.000 0.990 76 K CA -0.994 55.285 56.287 -0.013 0.000 0.857 76 K CB 1.888 34.387 32.500 -0.003 0.000 1.384 76 K HN 0.151 nan 8.250 nan 0.000 0.446 77 V N 1.536 121.434 119.914 -0.025 0.000 2.720 77 V HA 0.117 4.237 4.120 0.000 0.000 0.307 77 V C 1.458 177.542 176.094 -0.017 0.000 1.071 77 V CA 2.002 64.279 62.300 -0.038 0.000 1.199 77 V CB -0.005 31.785 31.823 -0.055 0.000 0.900 77 V HN 1.140 nan 8.190 nan 0.000 0.494 78 G N 3.622 112.401 108.800 -0.034 0.000 2.258 78 G HA2 -0.202 3.758 3.960 0.000 0.000 0.233 78 G HA3 -0.202 3.758 3.960 0.000 0.000 0.233 78 G C -0.002 174.888 174.900 -0.015 0.000 1.006 78 G CA 0.044 45.134 45.100 -0.017 0.000 0.620 78 G HN 0.689 nan 8.290 nan 0.000 0.511 79 D N 1.846 122.238 120.400 -0.014 0.000 2.488 79 D HA 0.363 5.003 4.640 0.000 0.000 0.238 79 D C 0.731 177.025 176.300 -0.009 0.000 1.138 79 D CA 0.686 54.680 54.000 -0.008 0.000 0.873 79 D CB 0.604 41.399 40.800 -0.008 0.000 1.183 79 D HN 0.446 nan 8.370 nan 0.000 0.458 80 K N 0.867 121.269 120.400 0.004 0.000 2.159 80 K HA 0.537 4.857 4.320 0.000 0.000 0.266 80 K C -0.402 176.213 176.600 0.025 0.000 0.975 80 K CA -0.912 55.385 56.287 0.015 0.000 0.865 80 K CB 1.768 34.282 32.500 0.024 0.000 1.087 80 K HN 0.253 nan 8.250 nan 0.000 0.446 81 V N -0.051 119.887 119.914 0.040 0.000 2.925 81 V HA 0.543 4.663 4.120 0.000 0.000 0.311 81 V C -0.471 175.668 176.094 0.075 0.000 1.104 81 V CA -1.166 61.165 62.300 0.053 0.000 0.954 81 V CB 1.513 33.370 31.823 0.057 0.000 1.022 81 V HN 0.623 nan 8.190 nan 0.000 0.427 82 I N 3.116 123.727 120.570 0.068 0.000 2.352 82 I HA 0.404 4.574 4.170 0.000 0.000 0.290 82 I C -0.356 175.822 176.117 0.102 0.000 1.036 82 I CA -0.575 60.769 61.300 0.073 0.000 1.336 82 I CB 1.606 39.635 38.000 0.047 0.000 1.407 82 I HN 0.452 nan 8.210 nan 0.000 0.497 83 V N 8.993 128.982 119.914 0.124 0.000 2.350 83 V HA 0.288 4.408 4.120 0.000 0.000 0.276 83 V C -2.004 174.183 176.094 0.154 0.000 1.028 83 V CA -1.742 60.665 62.300 0.178 0.000 0.860 83 V CB 1.050 33.001 31.823 0.213 0.000 0.990 83 V HN 0.584 nan 8.190 nan 0.000 0.453 84 P HA 0.194 nan 4.420 nan 0.000 0.275 84 P C 0.584 178.002 177.300 0.197 0.000 1.227 84 P CA -0.214 62.965 63.100 0.132 0.000 0.781 84 P CB 1.501 33.267 31.700 0.110 0.000 0.906 85 A N 3.402 126.301 122.820 0.131 0.000 1.978 85 A HA -0.102 4.218 4.320 0.000 0.000 0.220 85 A C 1.045 178.694 177.584 0.107 0.000 1.170 85 A CA 1.386 53.522 52.037 0.165 0.000 0.636 85 A CB -0.820 18.173 19.000 -0.012 0.000 0.810 85 A HN 0.505 nan 8.150 nan 0.000 0.448 86 I N 0.587 121.159 120.570 0.003 0.000 2.354 86 I HA 0.290 4.460 4.170 0.000 0.000 0.292 86 I C 0.161 176.253 176.117 -0.042 0.000 0.989 86 I CA 0.146 61.415 61.300 -0.052 0.000 1.188 86 I CB 1.828 39.752 38.000 -0.126 0.000 1.342 86 I HN 0.148 nan 8.210 nan 0.000 0.457 87 T N 4.095 118.578 114.554 -0.120 0.000 3.226 87 T HA 0.529 4.879 4.350 0.000 0.000 0.378 87 T C -2.657 171.938 174.700 -0.174 0.000 1.380 87 T CA -1.960 60.083 62.100 -0.095 0.000 1.396 87 T CB 0.583 69.348 68.868 -0.172 0.000 1.044 87 T HN 0.110 nan 8.240 nan 0.000 0.586 88 P HA 0.194 nan 4.420 nan 0.000 0.271 88 P C -0.369 176.677 177.300 -0.424 0.000 1.233 88 P CA -0.250 62.508 63.100 -0.570 0.000 0.789 88 P CB 0.500 31.429 31.700 -1.284 0.000 0.951 89 D N 1.433 121.658 120.400 -0.292 0.000 2.411 89 D HA 0.026 4.666 4.640 0.000 0.000 0.225 89 D C 0.414 176.640 176.300 -0.124 0.000 1.156 89 D CA 0.071 54.004 54.000 -0.112 0.000 0.874 89 D CB 0.259 41.030 40.800 -0.047 0.000 1.034 89 D HN 0.453 nan 8.370 nan 0.000 0.502 90 W N 1.611 122.917 121.300 0.010 0.000 2.595 90 W HA 0.040 4.700 4.660 0.000 0.000 0.257 90 W C 2.260 178.786 176.519 0.013 0.000 1.267 90 W CA 0.147 57.497 57.345 0.009 0.000 1.300 90 W CB 0.291 29.753 29.460 0.003 0.000 1.120 90 W HN 0.452 nan 8.180 nan 0.000 0.618 91 G N -0.598 108.311 108.800 0.181 0.000 3.042 91 G HA2 -0.021 3.939 3.960 0.000 0.000 0.212 91 G HA3 -0.021 3.939 3.960 0.000 0.000 0.212 91 G C 0.538 175.479 174.900 0.067 0.000 1.166 91 G CA -0.250 44.920 45.100 0.117 0.000 0.767 91 G HN -0.058 nan 8.290 nan 0.000 0.546 92 E N 0.546 120.770 120.200 0.040 0.000 2.422 92 E HA -0.007 4.343 4.350 0.000 0.000 0.260 92 E C 1.110 177.728 176.600 0.029 0.000 1.108 92 E CA -0.210 56.201 56.400 0.018 0.000 0.943 92 E CB 0.923 30.617 29.700 -0.010 0.000 0.961 92 E HN 0.396 nan 8.360 nan 0.000 0.443 93 E N 1.698 121.913 120.200 0.025 0.000 2.070 93 E HA -0.282 4.068 4.350 0.000 0.000 0.197 93 E C 1.073 177.706 176.600 0.055 0.000 1.004 93 E CA 1.857 58.279 56.400 0.036 0.000 0.805 93 E CB 0.163 29.877 29.700 0.023 0.000 0.744 93 E HN 0.403 nan 8.360 nan 0.000 0.451 94 E N 0.148 120.381 120.200 0.056 0.000 2.150 94 E HA -0.099 4.251 4.350 0.000 0.000 0.193 94 E C 2.157 178.827 176.600 0.117 0.000 0.985 94 E CA 1.268 57.732 56.400 0.105 0.000 0.814 94 E CB -0.028 29.739 29.700 0.112 0.000 0.752 94 E HN 0.137 nan 8.360 nan 0.000 0.466 95 S N 0.917 116.646 115.700 0.049 0.000 2.368 95 S HA -0.184 4.286 4.470 0.000 0.000 0.224 95 S C 1.811 176.469 174.600 0.096 0.000 1.029 95 S CA 1.020 59.243 58.200 0.038 0.000 0.988 95 S CB -0.212 62.986 63.200 -0.002 0.000 0.838 95 S HN 0.317 nan 8.310 nan 0.000 0.462 96 Q N 0.355 120.209 119.800 0.090 0.000 2.291 96 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 96 Q C 1.980 178.027 176.000 0.077 0.000 0.970 96 Q CA 0.748 56.601 55.803 0.085 0.000 0.876 96 Q CB -0.107 28.672 28.738 0.069 0.000 0.935 96 Q HN 0.331 nan 8.270 nan 0.000 0.455 97 R N -0.503 120.054 120.500 0.095 0.000 2.317 97 R HA 0.057 4.397 4.340 0.000 0.000 0.208 97 R C 0.549 176.910 176.300 0.102 0.000 0.914 97 R CA 0.639 56.810 56.100 0.119 0.000 1.060 97 R CB 0.291 30.691 30.300 0.167 0.000 1.015 97 R HN 0.328 nan 8.270 nan 0.000 0.498 98 G N -0.406 108.412 108.800 0.030 0.000 2.141 98 G HA2 -0.286 3.674 3.960 0.000 0.000 0.242 98 G HA3 -0.286 3.674 3.960 0.000 0.000 0.242 98 G C -0.369 174.324 174.900 -0.345 0.000 0.982 98 G CA 0.047 45.061 45.100 -0.143 0.000 0.662 98 G HN 0.398 nan 8.290 nan 0.000 0.527 99 Y N -0.169 120.163 120.300 0.054 0.000 2.511 99 Y HA 0.363 4.913 4.550 0.000 0.000 0.356 99 Y C -1.423 174.445 175.900 -0.053 0.000 1.002 99 Y CA -1.614 56.517 58.100 0.050 0.000 1.127 99 Y CB 1.539 40.102 38.460 0.171 0.000 1.137 99 Y HN 0.089 nan 8.280 nan 0.000 0.652 100 P HA -0.190 nan 4.420 nan 0.000 0.226 100 P C 1.654 178.741 177.300 -0.355 0.000 1.153 100 P CA 1.263 64.171 63.100 -0.320 0.000 0.777 100 P CB 0.129 31.409 31.700 -0.701 0.000 0.794 101 M N -2.096 117.321 119.600 -0.305 0.000 2.557 101 M HA -0.066 4.414 4.480 0.000 0.000 0.259 101 M C 0.444 176.477 176.300 -0.445 0.000 1.086 101 M CA 1.754 56.824 55.300 -0.384 0.000 1.096 101 M CB -1.533 30.814 32.600 -0.422 0.000 1.424 101 M HN 0.013 nan 8.290 nan 0.000 0.488 102 H N 1.752 120.814 119.070 -0.013 0.000 2.488 102 H HA 0.331 4.887 4.556 0.000 0.000 0.294 102 H C 0.126 175.433 175.328 -0.035 0.000 1.088 102 H CA -0.033 56.008 56.048 -0.011 0.000 1.086 102 H CB -0.257 29.497 29.762 -0.013 0.000 1.569 102 H HN 0.456 nan 8.280 nan 0.000 0.548 103 S N -0.096 115.592 115.700 -0.021 0.000 2.509 103 S HA 0.281 4.751 4.470 0.000 0.000 0.287 103 S C 1.506 176.093 174.600 -0.023 0.000 1.248 103 S CA 0.357 58.528 58.200 -0.049 0.000 1.089 103 S CB 0.723 63.832 63.200 -0.152 0.000 0.900 103 S HN 0.614 nan 8.310 nan 0.000 0.496 104 G N 1.942 110.728 108.800 -0.022 0.000 2.176 104 G HA2 0.274 4.234 3.960 0.000 0.000 0.253 104 G HA3 0.274 4.234 3.960 0.000 0.000 0.253 104 G C 0.763 175.626 174.900 -0.062 0.000 0.979 104 G CA -0.075 44.996 45.100 -0.047 0.000 0.641 104 G HN 2.403 nan 8.290 nan 0.000 0.530 105 G N -1.540 107.246 108.800 -0.025 0.000 2.351 105 G HA2 0.449 4.409 3.960 0.000 0.000 0.353 105 G HA3 0.449 4.409 3.960 0.000 0.000 0.353 105 G C -0.231 174.682 174.900 0.022 0.000 1.358 105 G CA 0.061 45.139 45.100 -0.037 0.000 0.995 105 G HN 1.355 nan 8.290 nan 0.000 0.611 106 M N 1.286 120.875 119.600 -0.019 0.000 2.284 106 M HA 0.398 4.878 4.480 0.000 0.000 0.351 106 M C 1.306 177.699 176.300 0.156 0.000 1.443 106 M CA 0.720 56.033 55.300 0.021 0.000 1.031 106 M CB -0.446 32.094 32.600 -0.100 0.000 1.893 106 M HN 1.104 nan 8.290 nan 0.000 0.456 107 L N 3.506 124.983 121.223 0.424 0.000 4.696 107 L HA -0.269 4.071 4.340 0.000 0.000 0.425 107 L C 1.228 178.222 176.870 0.206 0.000 1.115 107 L CA 0.418 55.428 54.840 0.284 0.000 0.996 107 L CB -2.574 39.618 42.059 0.222 0.000 2.077 107 L HN 0.997 nan 8.230 nan 0.000 0.792 108 G N 0.015 108.916 108.800 0.168 0.000 2.509 108 G HA2 0.069 4.029 3.960 0.000 0.000 0.218 108 G HA3 0.069 4.029 3.960 0.000 0.000 0.218 108 G C 1.314 176.309 174.900 0.158 0.000 1.124 108 G CA 0.836 46.048 45.100 0.187 0.000 0.776 108 G HN 0.568 nan 8.290 nan 0.000 0.547 109 G N -0.527 108.280 108.800 0.012 0.000 2.511 109 G HA2 -0.086 3.874 3.960 0.000 0.000 0.217 109 G HA3 -0.086 3.874 3.960 0.000 0.000 0.217 109 G C 0.464 175.333 174.900 -0.053 0.000 1.133 109 G CA -0.210 44.831 45.100 -0.098 0.000 0.792 109 G HN 0.304 nan 8.290 nan 0.000 0.539 110 W N 2.696 123.868 121.300 -0.214 0.000 2.497 110 W HA 0.513 5.173 4.660 0.000 0.000 0.354 110 W C 0.755 177.017 176.519 -0.429 0.000 1.111 110 W CA -1.694 55.481 57.345 -0.283 0.000 1.510 110 W CB 0.303 29.608 29.460 -0.258 0.000 1.466 110 W HN -0.029 nan 8.180 nan 0.000 0.409 111 K N 3.816 123.944 120.400 -0.453 0.000 2.161 111 K HA 0.069 4.389 4.320 0.000 0.000 0.205 111 K C 0.296 176.420 176.600 -0.792 0.000 1.035 111 K CA 0.143 55.803 56.287 -1.044 0.000 0.970 111 K CB -0.361 31.667 32.500 -0.786 0.000 0.866 111 K HN -0.046 nan 8.250 nan 0.000 0.461 112 F N 3.337 123.110 119.950 -0.294 0.000 2.549 112 F HA -0.161 4.366 4.527 0.000 0.000 0.400 112 F C 1.294 177.001 175.800 -0.155 0.000 1.011 112 F CA 0.907 58.798 58.000 -0.183 0.000 1.148 112 F CB -0.590 38.382 39.000 -0.048 0.000 0.993 112 F HN 0.382 nan 8.300 nan 0.000 0.540 113 S N 0.673 116.342 115.700 -0.051 0.000 3.127 113 S HA -0.367 4.103 4.470 0.000 0.000 0.281 113 S C 1.336 175.744 174.600 -0.320 0.000 1.293 113 S CA 1.206 59.356 58.200 -0.083 0.000 1.156 113 S CB -1.882 61.369 63.200 0.085 0.000 1.389 113 S HN 0.744 nan 8.310 nan 0.000 0.672 114 N N 1.930 120.141 118.700 -0.816 0.000 2.335 114 N HA 0.262 5.002 4.740 0.000 0.000 0.197 114 N C 1.162 176.366 175.510 -0.510 0.000 1.045 114 N CA 1.602 53.991 53.050 -1.101 0.000 0.928 114 N CB -0.515 36.922 38.487 -1.749 0.000 1.118 114 N HN 0.887 nan 8.380 nan 0.000 0.471 115 F N -1.699 118.005 119.950 -0.411 0.000 2.856 115 F HA 0.558 5.085 4.527 0.000 0.000 0.338 115 F C 0.186 175.879 175.800 -0.177 0.000 1.100 115 F CA -0.772 57.073 58.000 -0.259 0.000 1.150 115 F CB -0.188 38.669 39.000 -0.239 0.000 1.101 115 F HN -0.137 nan 8.300 nan 0.000 0.548 116 K N 1.562 121.685 120.400 -0.462 0.000 2.203 116 K HA 0.216 4.536 4.320 0.000 0.000 0.251 116 K C -0.802 175.746 176.600 -0.087 0.000 0.944 116 K CA -0.767 55.383 56.287 -0.228 0.000 0.829 116 K CB 1.015 33.292 32.500 -0.371 0.000 1.125 116 K HN -0.131 nan 8.250 nan 0.000 0.430 117 D N 2.217 122.623 120.400 0.010 0.000 2.531 117 D HA 0.006 4.646 4.640 0.000 0.000 0.239 117 D C 0.470 176.852 176.300 0.137 0.000 1.144 117 D CA 0.588 54.619 54.000 0.052 0.000 0.869 117 D CB 1.048 41.900 40.800 0.086 0.000 1.160 117 D HN 0.708 nan 8.370 nan 0.000 0.484 118 G N 0.638 109.441 108.800 0.006 0.000 2.546 118 G HA2 0.268 4.228 3.960 0.000 0.000 0.239 118 G HA3 0.268 4.228 3.960 0.000 0.000 0.239 118 G C 1.072 175.690 174.900 -0.470 0.000 1.476 118 G CA 0.036 45.031 45.100 -0.175 0.000 1.064 118 G HN 0.388 nan 8.290 nan 0.000 0.561 119 V N -3.311 116.128 119.914 -0.791 0.000 3.647 119 V HA 0.367 4.487 4.120 0.000 0.000 0.279 119 V C 0.590 176.629 176.094 -0.092 0.000 1.314 119 V CA 0.049 61.789 62.300 -0.933 0.000 1.125 119 V CB -0.512 30.568 31.823 -1.239 0.000 0.907 119 V HN 0.271 nan 8.190 nan 0.000 0.434 120 F N 3.706 123.544 119.950 -0.187 0.000 2.705 120 F HA 0.620 5.147 4.527 0.000 0.000 0.355 120 F C 0.925 176.747 175.800 0.036 0.000 1.172 120 F CA -0.450 57.507 58.000 -0.072 0.000 1.332 120 F CB -1.212 37.690 39.000 -0.163 0.000 1.621 120 F HN 0.512 nan 8.300 nan 0.000 0.605 121 S N -2.373 113.520 115.700 0.322 0.000 2.625 121 S HA 0.410 4.880 4.470 0.000 0.000 0.271 121 S C 0.649 175.443 174.600 0.322 0.000 1.161 121 S CA -0.887 57.501 58.200 0.313 0.000 0.820 121 S CB 1.868 65.220 63.200 0.254 0.000 1.137 121 S HN 0.208 nan 8.310 nan 0.000 0.470 122 E N -0.300 120.056 120.200 0.260 0.000 2.150 122 E HA 0.071 4.421 4.350 0.000 0.000 0.193 122 E C -0.090 176.603 176.600 0.154 0.000 0.985 122 E CA 1.100 57.631 56.400 0.218 0.000 0.814 122 E CB 0.009 29.810 29.700 0.169 0.000 0.752 122 E HN 0.407 nan 8.360 nan 0.000 0.466 123 V N 0.979 120.976 119.914 0.137 0.000 2.760 123 V HA 0.354 4.474 4.120 0.000 0.000 0.309 123 V C -0.794 175.386 176.094 0.143 0.000 1.077 123 V CA -1.000 61.314 62.300 0.024 0.000 0.910 123 V CB 1.424 33.245 31.823 -0.004 0.000 1.008 123 V HN 0.136 nan 8.190 nan 0.000 0.424 124 F N 0.643 120.643 119.950 0.083 0.000 2.640 124 F HA 0.728 5.255 4.527 -0.000 0.000 0.324 124 F C -0.576 175.337 175.800 0.188 0.000 1.077 124 F CA -0.914 57.161 58.000 0.126 0.000 0.965 124 F CB 1.559 40.594 39.000 0.057 0.000 1.351 124 F HN 0.619 nan 8.300 nan 0.000 0.487 125 H N 0.713 120.043 119.070 0.434 0.000 2.469 125 H HA 0.734 5.290 4.556 0.000 0.000 0.342 125 H C -1.841 173.738 175.328 0.419 0.000 1.115 125 H CA -0.698 55.520 56.048 0.284 0.000 1.204 125 H CB 2.055 31.933 29.762 0.193 0.000 1.492 125 H HN 0.628 nan 8.280 nan 0.000 0.499 126 V N 6.709 126.528 119.914 -0.158 0.000 2.483 126 V HA 0.115 4.235 4.120 0.000 0.000 0.297 126 V C 0.178 176.127 176.094 -0.241 0.000 1.027 126 V CA -1.168 61.139 62.300 0.011 0.000 0.855 126 V CB 1.481 33.403 31.823 0.166 0.000 0.995 126 V HN 0.839 nan 8.190 nan 0.000 0.424 127 N N 3.467 122.159 118.700 -0.013 0.000 2.525 127 N HA 0.106 4.846 4.740 0.000 0.000 0.271 127 N C 0.047 175.593 175.510 0.061 0.000 1.194 127 N CA -0.304 52.788 53.050 0.069 0.000 0.964 127 N CB 0.690 39.252 38.487 0.126 0.000 1.126 127 N HN 0.776 nan 8.380 nan 0.000 0.452 128 E N -0.669 119.577 120.200 0.077 0.000 2.197 128 E HA -0.254 4.096 4.350 0.000 0.000 0.184 128 E C 0.464 177.114 176.600 0.083 0.000 1.439 128 E CA 0.383 56.844 56.400 0.101 0.000 0.688 128 E CB -1.321 28.495 29.700 0.193 0.000 1.090 128 E HN 0.739 nan 8.360 nan 0.000 0.341 129 A N 1.010 123.850 122.820 0.034 0.000 1.930 129 A HA -0.214 4.106 4.320 0.000 0.000 0.217 129 A C 1.733 179.331 177.584 0.025 0.000 1.175 129 A CA 1.600 53.654 52.037 0.027 0.000 0.627 129 A CB 0.045 19.038 19.000 -0.011 0.000 0.815 129 A HN 0.344 nan 8.150 nan 0.000 0.443 130 D N 0.108 120.512 120.400 0.007 0.000 2.149 130 D HA -0.069 4.571 4.640 0.000 0.000 0.198 130 D C 2.110 178.388 176.300 -0.037 0.000 0.990 130 D CA 1.553 55.544 54.000 -0.016 0.000 0.839 130 D CB -0.246 40.538 40.800 -0.026 0.000 0.948 130 D HN 0.440 nan 8.370 nan 0.000 0.460 131 A N 0.213 123.011 122.820 -0.036 0.000 2.021 131 A HA -0.041 4.279 4.320 0.000 0.000 0.216 131 A C 1.784 179.371 177.584 0.005 0.000 1.163 131 A CA 0.792 52.755 52.037 -0.123 0.000 0.676 131 A CB 0.056 18.926 19.000 -0.216 0.000 0.818 131 A HN 0.071 nan 8.150 nan 0.000 0.453 132 N N -0.815 117.955 118.700 0.117 0.000 2.205 132 N HA 0.258 4.998 4.740 0.000 0.000 0.201 132 N C -0.533 175.059 175.510 0.137 0.000 1.128 132 N CA 0.261 53.424 53.050 0.188 0.000 0.867 132 N CB 0.611 39.227 38.487 0.214 0.000 0.996 132 N HN 0.340 nan 8.380 nan 0.000 0.503 133 L N 0.696 121.971 121.223 0.088 0.000 2.356 133 L HA 0.650 4.990 4.340 0.000 0.000 0.277 133 L C -0.345 176.553 176.870 0.046 0.000 0.996 133 L CA -0.923 53.966 54.840 0.082 0.000 0.822 133 L CB 2.052 44.157 42.059 0.077 0.000 1.256 133 L HN -0.157 nan 8.230 nan 0.000 0.413 134 A N 4.208 127.056 122.820 0.047 0.000 2.301 134 A HA 0.683 5.003 4.320 0.000 0.000 0.312 134 A C -0.296 177.304 177.584 0.027 0.000 1.182 134 A CA -0.564 51.489 52.037 0.025 0.000 0.826 134 A CB 0.642 19.655 19.000 0.022 0.000 1.134 134 A HN 0.687 nan 8.150 nan 0.000 0.501 135 L N 1.805 123.037 121.223 0.015 0.000 2.490 135 L HA 0.052 4.392 4.340 0.000 0.000 0.274 135 L C 0.227 177.108 176.870 0.018 0.000 1.201 135 L CA -0.391 54.458 54.840 0.015 0.000 0.869 135 L CB 0.352 42.416 42.059 0.007 0.000 1.123 135 L HN 0.690 nan 8.230 nan 0.000 0.484 136 L N 6.751 127.988 121.223 0.023 0.000 2.433 136 L HA 0.295 4.635 4.340 0.000 0.000 0.275 136 L C -2.067 174.814 176.870 0.019 0.000 1.128 136 L CA -1.026 53.829 54.840 0.024 0.000 0.875 136 L CB 0.135 42.213 42.059 0.031 0.000 1.171 136 L HN 0.312 nan 8.230 nan 0.000 0.463 137 P HA 0.112 nan 4.420 nan 0.000 0.266 137 P C 0.081 177.391 177.300 0.017 0.000 1.195 137 P CA -0.193 62.915 63.100 0.014 0.000 0.768 137 P CB 0.467 32.175 31.700 0.013 0.000 0.838 138 R N 2.226 122.735 120.500 0.015 0.000 2.193 138 R HA -0.099 4.241 4.340 0.000 0.000 0.229 138 R C 0.750 177.061 176.300 0.018 0.000 1.110 138 R CA 1.272 57.381 56.100 0.016 0.000 0.988 138 R CB -0.721 29.587 30.300 0.013 0.000 0.871 138 R HN 0.629 nan 8.270 nan 0.000 0.458 139 D N -0.325 120.086 120.400 0.018 0.000 2.325 139 D HA 0.047 4.687 4.640 0.000 0.000 0.225 139 D C 0.410 176.724 176.300 0.023 0.000 1.096 139 D CA -0.018 53.994 54.000 0.020 0.000 0.844 139 D CB -0.057 40.754 40.800 0.018 0.000 0.925 139 D HN 0.107 nan 8.370 nan 0.000 0.513 140 I N 0.390 120.974 120.570 0.024 0.000 2.436 140 I HA 0.230 4.400 4.170 0.000 0.000 0.289 140 I C 0.099 176.235 176.117 0.031 0.000 1.010 140 I CA -1.122 60.194 61.300 0.026 0.000 1.098 140 I CB 1.992 40.005 38.000 0.022 0.000 1.266 140 I HN -0.371 nan 8.210 nan 0.000 0.434 141 K N 6.597 127.018 120.400 0.034 0.000 2.401 141 K HA 0.116 4.436 4.320 0.000 0.000 0.278 141 K C -1.678 174.949 176.600 0.045 0.000 1.018 141 K CA -1.130 55.181 56.287 0.040 0.000 0.981 141 K CB 0.534 33.058 32.500 0.040 0.000 0.933 141 K HN 0.260 nan 8.250 nan 0.000 0.477 142 P HA -0.249 nan 4.420 nan 0.000 0.218 142 P C 0.400 177.736 177.300 0.061 0.000 1.154 142 P CA 1.503 64.640 63.100 0.062 0.000 0.872 142 P CB 0.220 31.965 31.700 0.076 0.000 0.790 143 E N -0.979 119.258 120.200 0.061 0.000 2.150 143 E HA -0.166 4.184 4.350 0.000 0.000 0.193 143 E C 1.570 178.201 176.600 0.051 0.000 0.985 143 E CA 0.963 57.399 56.400 0.061 0.000 0.814 143 E CB -0.490 29.247 29.700 0.061 0.000 0.752 143 E HN 0.305 nan 8.360 nan 0.000 0.466 144 D N 0.796 121.223 120.400 0.045 0.000 2.117 144 D HA -0.131 4.509 4.640 0.000 0.000 0.197 144 D C 1.854 178.169 176.300 0.025 0.000 0.987 144 D CA 1.362 55.384 54.000 0.038 0.000 0.829 144 D CB -0.249 40.573 40.800 0.037 0.000 0.961 144 D HN 0.169 nan 8.370 nan 0.000 0.460 145 A N 0.356 123.192 122.820 0.026 0.000 2.015 145 A HA -0.077 4.243 4.320 0.000 0.000 0.219 145 A C 2.359 179.954 177.584 0.019 0.000 1.163 145 A CA 0.710 52.758 52.037 0.018 0.000 0.646 145 A CB -0.471 18.545 19.000 0.027 0.000 0.806 145 A HN 0.145 nan 8.150 nan 0.000 0.448 146 V N 0.106 120.040 119.914 0.033 0.000 2.594 146 V HA -0.258 3.862 4.120 0.000 0.000 0.253 146 V C 2.449 178.553 176.094 0.017 0.000 1.069 146 V CA 1.686 64.007 62.300 0.035 0.000 1.082 146 V CB -0.711 31.144 31.823 0.052 0.000 0.680 146 V HN 0.521 nan 8.190 nan 0.000 0.469 147 M N -0.776 118.829 119.600 0.009 0.000 2.374 147 M HA -0.029 4.451 4.480 0.000 0.000 0.264 147 M C 2.037 178.304 176.300 -0.053 0.000 1.067 147 M CA 1.446 56.739 55.300 -0.012 0.000 1.103 147 M CB -0.975 31.620 32.600 -0.007 0.000 1.402 147 M HN 0.327 nan 8.290 nan 0.000 0.444 148 L N -0.753 120.436 121.223 -0.057 0.000 2.156 148 L HA -0.129 4.211 4.340 0.000 0.000 0.208 148 L C 2.442 179.273 176.870 -0.066 0.000 1.095 148 L CA 0.628 55.413 54.840 -0.091 0.000 0.770 148 L CB -0.655 41.362 42.059 -0.070 0.000 0.914 148 L HN 0.230 nan 8.230 nan 0.000 0.439 149 S N -0.658 115.029 115.700 -0.023 0.000 2.383 149 S HA -0.208 4.262 4.470 0.000 0.000 0.229 149 S C 1.434 176.030 174.600 -0.008 0.000 1.030 149 S CA 1.880 60.083 58.200 0.005 0.000 1.002 149 S CB -0.046 63.171 63.200 0.027 0.000 0.829 149 S HN 0.532 nan 8.310 nan 0.000 0.467 150 D N -1.426 118.962 120.400 -0.021 0.000 2.259 150 D HA 0.163 4.803 4.640 0.000 0.000 0.301 150 D C 1.637 177.911 176.300 -0.044 0.000 1.149 150 D CA 0.148 54.131 54.000 -0.028 0.000 1.012 150 D CB -0.452 40.375 40.800 0.045 0.000 1.797 150 D HN 0.008 nan 8.370 nan 0.000 0.513 151 M N 0.901 120.479 119.600 -0.037 0.000 2.099 151 M HA -0.025 4.455 4.480 0.000 0.000 0.262 151 M C 2.229 178.479 176.300 -0.083 0.000 1.067 151 M CA 1.033 56.310 55.300 -0.038 0.000 1.124 151 M CB -0.855 31.732 32.600 -0.022 0.000 1.353 151 M HN -0.016 nan 8.290 nan 0.000 0.410 152 V N -0.342 119.470 119.914 -0.170 0.000 2.307 152 V HA -0.229 3.891 4.120 0.000 0.000 0.245 152 V C 2.577 178.457 176.094 -0.357 0.000 1.045 152 V CA 2.260 64.335 62.300 -0.375 0.000 1.024 152 V CB -1.124 30.380 31.823 -0.533 0.000 0.651 152 V HN 0.526 nan 8.190 nan 0.000 0.449 153 T N -0.782 113.641 114.554 -0.218 0.000 2.777 153 T HA -0.193 4.157 4.350 0.000 0.000 0.266 153 T C 1.903 176.606 174.700 0.005 0.000 1.040 153 T CA 2.428 64.459 62.100 -0.115 0.000 1.141 153 T CB -0.298 68.509 68.868 -0.101 0.000 0.868 153 T HN 0.592 nan 8.240 nan 0.000 0.444 154 T N 0.461 115.012 114.554 -0.005 0.000 2.737 154 T HA 0.070 4.420 4.350 0.000 0.000 0.265 154 T C 2.050 176.825 174.700 0.125 0.000 1.038 154 T CA 1.251 63.383 62.100 0.053 0.000 1.144 154 T CB -1.014 67.852 68.868 -0.003 0.000 0.866 154 T HN 0.518 nan 8.240 nan 0.000 0.434 155 G N 0.918 109.785 108.800 0.111 0.000 2.446 155 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 155 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 155 G C 1.264 176.327 174.900 0.271 0.000 1.168 155 G CA 0.498 45.695 45.100 0.162 0.000 0.771 155 G HN 0.368 nan 8.290 nan 0.000 0.551 156 F N 0.488 120.442 119.950 0.006 0.000 2.171 156 F HA 0.031 4.558 4.527 0.000 0.000 0.300 156 F C 2.391 178.233 175.800 0.070 0.000 1.090 156 F CA 0.902 58.913 58.000 0.017 0.000 1.293 156 F CB -1.088 37.909 39.000 -0.004 0.000 1.013 156 F HN 0.244 nan 8.300 nan 0.000 0.486 157 H N -0.208 118.962 119.070 0.166 0.000 2.387 157 H HA -0.068 4.488 4.556 0.000 0.000 0.299 157 H C 2.452 177.818 175.328 0.063 0.000 1.099 157 H CA 1.467 57.567 56.048 0.087 0.000 1.315 157 H CB -0.720 29.076 29.762 0.057 0.000 1.380 157 H HN 0.221 nan 8.280 nan 0.000 0.513 158 G N -0.318 108.516 108.800 0.058 0.000 2.469 158 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 158 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 158 G C 1.883 176.758 174.900 -0.042 0.000 1.150 158 G CA 1.068 46.163 45.100 -0.008 0.000 0.763 158 G HN 0.591 nan 8.290 nan 0.000 0.561 159 A N 0.589 123.393 122.820 -0.026 0.000 1.968 159 A HA 0.108 4.428 4.320 0.000 0.000 0.217 159 A C 2.148 179.688 177.584 -0.073 0.000 1.169 159 A CA 1.713 53.718 52.037 -0.054 0.000 0.638 159 A CB -0.247 18.693 19.000 -0.099 0.000 0.812 159 A HN 0.456 nan 8.150 nan 0.000 0.446 160 E N 0.081 120.235 120.200 -0.077 0.000 2.051 160 E HA -0.139 4.211 4.350 0.000 0.000 0.192 160 E C 1.842 178.329 176.600 -0.187 0.000 0.991 160 E CA 1.212 57.557 56.400 -0.092 0.000 0.799 160 E CB -0.308 29.389 29.700 -0.005 0.000 0.748 160 E HN 0.603 nan 8.360 nan 0.000 0.449 161 L N 0.468 121.509 121.223 -0.303 0.000 2.141 161 L HA -0.107 4.233 4.340 0.000 0.000 0.209 161 L C 2.337 179.062 176.870 -0.242 0.000 1.094 161 L CA 0.732 55.364 54.840 -0.347 0.000 0.763 161 L CB -0.307 41.569 42.059 -0.304 0.000 0.908 161 L HN 0.129 nan 8.230 nan 0.000 0.437 162 A N -0.717 122.048 122.820 -0.091 0.000 2.235 162 A HA -0.132 4.188 4.320 0.000 0.000 0.208 162 A C 1.110 178.696 177.584 0.003 0.000 1.172 162 A CA 0.455 52.498 52.037 0.009 0.000 0.786 162 A CB -0.667 18.345 19.000 0.021 0.000 0.804 162 A HN 0.668 nan 8.150 nan 0.000 0.479 163 N N -0.801 117.866 118.700 -0.055 0.000 2.740 163 N HA -0.153 4.587 4.740 0.000 0.000 0.248 163 N C -0.725 174.784 175.510 -0.002 0.000 1.062 163 N CA 0.053 53.084 53.050 -0.032 0.000 0.704 163 N CB -0.997 37.489 38.487 -0.000 0.000 0.968 163 N HN 0.523 nan 8.380 nan 0.000 0.547 164 I N 1.038 121.601 120.570 -0.013 0.000 2.618 164 I HA 0.032 4.202 4.170 0.000 0.000 0.284 164 I C 0.715 176.828 176.117 -0.006 0.000 1.146 164 I CA 0.463 61.760 61.300 -0.005 0.000 1.425 164 I CB 0.641 38.629 38.000 -0.019 0.000 1.383 164 I HN 0.060 nan 8.210 nan 0.000 0.562 165 K N 6.182 126.583 120.400 0.002 0.000 2.295 165 K HA 0.538 4.858 4.320 0.000 0.000 0.239 165 K C -0.689 175.910 176.600 -0.003 0.000 0.991 165 K CA -1.078 55.210 56.287 0.001 0.000 0.845 165 K CB 1.456 33.961 32.500 0.007 0.000 1.197 165 K HN 0.416 nan 8.250 nan 0.000 0.441 166 L N 1.235 122.455 121.223 -0.005 0.000 2.628 166 L HA -0.001 4.339 4.340 0.000 0.000 0.274 166 L C 1.363 178.230 176.870 -0.005 0.000 1.209 166 L CA 1.161 55.996 54.840 -0.008 0.000 0.930 166 L CB -0.430 41.624 42.059 -0.007 0.000 1.183 166 L HN 1.037 nan 8.230 nan 0.000 0.492 167 G N 1.675 110.470 108.800 -0.009 0.000 2.179 167 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 167 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 167 G C 0.165 175.067 174.900 0.003 0.000 0.977 167 G CA -0.132 44.964 45.100 -0.006 0.000 0.641 167 G HN 0.631 nan 8.290 nan 0.000 0.533 168 D N 1.143 121.547 120.400 0.007 0.000 2.472 168 D HA 0.383 5.023 4.640 0.000 0.000 0.237 168 D C 0.826 177.144 176.300 0.030 0.000 1.141 168 D CA 0.848 54.860 54.000 0.021 0.000 0.875 168 D CB 0.674 41.488 40.800 0.022 0.000 1.192 168 D HN 0.110 nan 8.370 nan 0.000 0.450 169 T N 1.773 116.359 114.554 0.054 0.000 2.749 169 T HA 0.389 4.739 4.350 0.000 0.000 0.295 169 T C 0.063 174.832 174.700 0.115 0.000 0.936 169 T CA -0.509 61.650 62.100 0.097 0.000 1.060 169 T CB 0.735 69.688 68.868 0.143 0.000 0.904 169 T HN -0.023 nan 8.240 nan 0.000 0.500 170 V N 2.601 122.595 119.914 0.133 0.000 2.769 170 V HA 0.526 4.646 4.120 0.000 0.000 0.312 170 V C -0.177 176.031 176.094 0.189 0.000 1.061 170 V CA -0.980 61.389 62.300 0.115 0.000 0.931 170 V CB 2.101 33.962 31.823 0.063 0.000 1.010 170 V HN 1.031 nan 8.190 nan 0.000 0.433 171 C N 4.623 123.999 119.300 0.125 0.000 2.345 171 C HA 0.800 5.260 4.460 0.000 0.000 0.323 171 C C -0.347 174.680 174.990 0.061 0.000 1.276 171 C CA -0.236 58.852 59.018 0.116 0.000 1.543 171 C CB 0.553 28.299 27.740 0.011 0.000 2.211 171 C HN 0.705 nan 8.230 nan 0.000 0.493 172 V N 8.038 127.992 119.914 0.067 0.000 2.347 172 V HA 0.422 4.542 4.120 0.000 0.000 0.280 172 V C 0.027 176.138 176.094 0.029 0.000 1.021 172 V CA -0.169 62.155 62.300 0.040 0.000 0.847 172 V CB 1.249 33.099 31.823 0.046 0.000 0.990 172 V HN 0.743 nan 8.190 nan 0.000 0.444 173 I N 4.549 125.125 120.570 0.009 0.000 2.312 173 I HA 0.713 4.883 4.170 0.000 0.000 0.290 173 I C 0.709 176.857 176.117 0.053 0.000 1.008 173 I CA -0.132 61.177 61.300 0.015 0.000 1.226 173 I CB 1.340 39.334 38.000 -0.011 0.000 1.371 173 I HN 0.850 nan 8.210 nan 0.000 0.468 174 G N 7.060 115.917 108.800 0.095 0.000 3.445 174 G HA2 -0.083 3.877 3.960 0.000 0.000 0.686 174 G HA3 -0.083 3.877 3.960 0.000 0.000 0.686 174 G C -0.725 174.230 174.900 0.091 0.000 1.113 174 G CA -0.943 44.225 45.100 0.112 0.000 0.974 174 G HN 0.449 nan 8.290 nan 0.000 0.492 175 I N 2.869 123.499 120.570 0.100 0.000 3.158 175 I HA 0.290 4.460 4.170 0.000 0.000 0.344 175 I C 1.517 177.686 176.117 0.086 0.000 1.459 175 I CA 0.169 61.521 61.300 0.086 0.000 0.956 175 I CB -0.063 37.987 38.000 0.082 0.000 1.793 175 I HN 0.655 nan 8.210 nan 0.000 0.522 176 G N 2.882 111.733 108.800 0.086 0.000 2.525 176 G HA2 0.231 4.191 3.960 0.000 0.000 0.276 176 G HA3 0.231 4.191 3.960 0.000 0.000 0.276 176 G C -1.148 173.796 174.900 0.074 0.000 1.388 176 G CA -0.318 44.831 45.100 0.082 0.000 1.050 176 G HN 0.176 nan 8.290 nan 0.000 0.520 177 P HA -0.083 nan 4.420 nan 0.000 0.217 177 P C 2.059 179.381 177.300 0.037 0.000 1.150 177 P CA 0.793 63.928 63.100 0.059 0.000 0.832 177 P CB -0.045 31.691 31.700 0.060 0.000 0.787 178 V N 0.717 120.659 119.914 0.046 0.000 2.295 178 V HA -0.162 3.958 4.120 0.000 0.000 0.246 178 V C 2.864 178.987 176.094 0.048 0.000 1.049 178 V CA 2.500 64.827 62.300 0.045 0.000 1.024 178 V CB -1.928 29.930 31.823 0.059 0.000 0.648 178 V HN 0.169 nan 8.190 nan 0.000 0.447 179 G N -0.404 108.429 108.800 0.055 0.000 2.422 179 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 179 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 179 G C 1.590 176.515 174.900 0.042 0.000 1.146 179 G CA 0.875 46.007 45.100 0.054 0.000 0.769 179 G HN 0.470 nan 8.290 nan 0.000 0.547 180 L N -0.047 121.196 121.223 0.034 0.000 2.093 180 L HA -0.025 4.315 4.340 0.000 0.000 0.208 180 L C 2.968 179.746 176.870 -0.154 0.000 1.085 180 L CA 0.630 55.475 54.840 0.008 0.000 0.755 180 L CB -0.262 41.841 42.059 0.073 0.000 0.904 180 L HN 0.158 nan 8.230 nan 0.000 0.435 181 M N -1.117 118.420 119.600 -0.105 0.000 2.319 181 M HA -0.091 4.389 4.480 0.000 0.000 0.265 181 M C 2.423 178.796 176.300 0.122 0.000 1.068 181 M CA 1.154 56.442 55.300 -0.019 0.000 1.118 181 M CB -0.931 31.677 32.600 0.014 0.000 1.395 181 M HN 0.121 nan 8.290 nan 0.000 0.435 182 S N 0.454 116.195 115.700 0.068 0.000 2.383 182 S HA -0.070 4.400 4.470 0.000 0.000 0.227 182 S C 2.155 176.754 174.600 -0.001 0.000 1.026 182 S CA 0.951 59.178 58.200 0.044 0.000 0.981 182 S CB -0.221 63.005 63.200 0.043 0.000 0.818 182 S HN 0.257 nan 8.310 nan 0.000 0.472 183 V N 1.996 121.917 119.914 0.012 0.000 2.295 183 V HA -0.203 3.917 4.120 0.000 0.000 0.246 183 V C 2.654 178.758 176.094 0.016 0.000 1.049 183 V CA 1.760 64.075 62.300 0.026 0.000 1.024 183 V CB -1.174 30.694 31.823 0.075 0.000 0.648 183 V HN 0.538 nan 8.190 nan 0.000 0.447 184 A N 0.404 123.225 122.820 0.001 0.000 1.902 184 A HA -0.105 4.215 4.320 0.000 0.000 0.217 184 A C 2.413 179.948 177.584 -0.081 0.000 1.181 184 A CA 1.998 54.077 52.037 0.071 0.000 0.623 184 A CB -1.240 17.780 19.000 0.034 0.000 0.818 184 A HN 0.536 nan 8.150 nan 0.000 0.443 185 G N -0.502 108.045 108.800 -0.421 0.000 2.421 185 G HA2 -0.009 3.951 3.960 0.000 0.000 0.216 185 G HA3 -0.009 3.951 3.960 0.000 0.000 0.216 185 G C 1.764 176.434 174.900 -0.383 0.000 1.171 185 G CA 1.492 46.034 45.100 -0.929 0.000 0.775 185 G HN 0.815 nan 8.290 nan 0.000 0.543 186 A N 0.786 123.496 122.820 -0.183 0.000 1.902 186 A HA -0.124 4.196 4.320 0.000 0.000 0.217 186 A C 2.166 179.702 177.584 -0.081 0.000 1.181 186 A CA 1.850 53.828 52.037 -0.097 0.000 0.623 186 A CB -0.675 18.298 19.000 -0.045 0.000 0.818 186 A HN 0.489 nan 8.150 nan 0.000 0.443 187 N N -1.362 117.296 118.700 -0.070 0.000 2.120 187 N HA -0.202 4.538 4.740 0.000 0.000 0.188 187 N C 1.466 176.888 175.510 -0.147 0.000 1.024 187 N CA 1.441 54.437 53.050 -0.089 0.000 0.852 187 N CB -0.156 38.290 38.487 -0.068 0.000 1.003 187 N HN 0.687 nan 8.380 nan 0.000 0.424 188 H N -0.160 118.814 119.070 -0.160 0.000 2.559 188 H HA 0.133 4.689 4.556 0.000 0.000 0.273 188 H C 1.191 176.441 175.328 -0.130 0.000 1.000 188 H CA 0.511 56.472 56.048 -0.144 0.000 1.195 188 H CB 0.269 29.906 29.762 -0.208 0.000 1.368 188 H HN 0.198 nan 8.280 nan 0.000 0.592 189 L N -1.255 119.939 121.223 -0.049 0.000 2.640 189 L HA 0.266 4.606 4.340 0.000 0.000 0.230 189 L C 1.120 177.969 176.870 -0.035 0.000 1.123 189 L CA 0.451 55.266 54.840 -0.042 0.000 0.900 189 L CB 0.617 42.640 42.059 -0.061 0.000 1.146 189 L HN 0.464 nan 8.230 nan 0.000 0.484 190 G N 0.149 108.922 108.800 -0.046 0.000 2.138 190 G HA2 -0.189 3.771 3.960 0.000 0.000 0.193 190 G HA3 -0.189 3.771 3.960 0.000 0.000 0.193 190 G C 0.364 175.243 174.900 -0.035 0.000 0.998 190 G CA -0.167 44.909 45.100 -0.040 0.000 0.668 190 G HN 0.405 nan 8.290 nan 0.000 0.516 191 A N 0.045 122.842 122.820 -0.037 0.000 2.498 191 A HA 0.684 5.004 4.320 0.000 0.000 0.239 191 A C 1.536 179.101 177.584 -0.033 0.000 1.068 191 A CA 1.477 53.499 52.037 -0.026 0.000 0.766 191 A CB 0.393 19.381 19.000 -0.019 0.000 1.003 191 A HN 1.534 nan 8.150 nan 0.000 0.497 192 G N 0.836 109.621 108.800 -0.025 0.000 2.542 192 G HA2 0.193 4.153 3.960 0.000 0.000 0.211 192 G HA3 0.193 4.153 3.960 0.000 0.000 0.211 192 G C 0.692 175.559 174.900 -0.054 0.000 1.702 192 G CA -0.101 44.978 45.100 -0.036 0.000 0.935 192 G HN 0.870 nan 8.290 nan 0.000 0.509 193 R N 0.279 120.744 120.500 -0.058 0.000 2.449 193 R HA 0.347 4.687 4.340 0.000 0.000 0.296 193 R C -0.868 175.367 176.300 -0.108 0.000 1.047 193 R CA 0.211 56.235 56.100 -0.126 0.000 1.018 193 R CB -0.082 30.142 30.300 -0.125 0.000 0.962 193 R HN 0.242 nan 8.270 nan 0.000 0.428 194 I N 5.704 126.169 120.570 -0.175 0.000 2.468 194 I HA 0.224 4.394 4.170 0.000 0.000 0.285 194 I C -0.914 175.110 176.117 -0.155 0.000 1.039 194 I CA -0.719 60.535 61.300 -0.077 0.000 1.074 194 I CB 1.494 39.477 38.000 -0.028 0.000 1.228 194 I HN 0.481 nan 8.210 nan 0.000 0.436 195 F N 4.752 124.695 119.950 -0.010 0.000 2.420 195 F HA 0.587 5.114 4.527 0.000 0.000 0.352 195 F C 0.753 176.543 175.800 -0.016 0.000 1.108 195 F CA -0.390 57.600 58.000 -0.017 0.000 1.162 195 F CB 1.304 40.288 39.000 -0.027 0.000 1.118 195 F HN 0.426 nan 8.300 nan 0.000 0.510 196 A N 3.604 126.508 122.820 0.141 0.000 2.288 196 A HA 0.735 5.055 4.320 0.000 0.000 0.320 196 A C -1.047 176.577 177.584 0.067 0.000 1.217 196 A CA -0.646 51.443 52.037 0.088 0.000 0.840 196 A CB 0.797 19.835 19.000 0.064 0.000 1.179 196 A HN 0.539 nan 8.150 nan 0.000 0.504 197 V N 2.729 122.661 119.914 0.029 0.000 2.357 197 V HA 0.693 4.813 4.120 0.000 0.000 0.284 197 V C 0.737 176.841 176.094 0.016 0.000 1.018 197 V CA 0.082 62.351 62.300 -0.050 0.000 0.841 197 V CB 1.287 33.005 31.823 -0.174 0.000 0.991 197 V HN 1.127 nan 8.190 nan 0.000 0.437 198 G N 2.473 111.308 108.800 0.058 0.000 2.498 198 G HA2 0.500 4.460 3.960 0.000 0.000 0.312 198 G HA3 0.500 4.460 3.960 0.000 0.000 0.312 198 G C 0.515 175.606 174.900 0.317 0.000 1.230 198 G CA -0.206 44.997 45.100 0.172 0.000 0.968 198 G HN 0.543 nan 8.290 nan 0.000 0.481 199 S N -0.241 115.657 115.700 0.329 0.000 2.395 199 S HA 0.015 4.485 4.470 0.000 0.000 0.225 199 S C 1.664 176.367 174.600 0.170 0.000 1.027 199 S CA 0.513 58.870 58.200 0.261 0.000 0.965 199 S CB -0.052 63.207 63.200 0.097 0.000 0.812 199 S HN 0.537 nan 8.310 nan 0.000 0.482 200 R N 1.170 121.757 120.500 0.146 0.000 2.900 200 R HA 0.275 4.615 4.340 0.000 0.000 0.198 200 R C 1.405 177.775 176.300 0.117 0.000 1.053 200 R CA 0.625 56.802 56.100 0.128 0.000 1.132 200 R CB 0.232 30.620 30.300 0.148 0.000 1.041 200 R HN -0.030 nan 8.270 nan 0.000 0.499 201 K N -2.183 118.289 120.400 0.121 0.000 2.890 201 K HA -0.006 4.314 4.320 0.000 0.000 0.202 201 K C 1.725 178.385 176.600 0.100 0.000 1.592 201 K CA 0.248 56.593 56.287 0.098 0.000 1.197 201 K CB -0.494 32.059 32.500 0.089 0.000 1.913 201 K HN 0.612 nan 8.250 nan 0.000 0.550 202 H N 1.947 121.044 119.070 0.045 0.000 2.286 202 H HA -0.250 4.306 4.556 0.000 0.000 0.284 202 H C 1.469 176.825 175.328 0.047 0.000 1.116 202 H CA 2.736 58.809 56.048 0.041 0.000 1.175 202 H CB -0.154 29.633 29.762 0.042 0.000 1.347 202 H HN 0.400 nan 8.280 nan 0.000 0.475 203 C N -0.240 118.853 119.300 -0.346 0.000 2.780 203 C HA 0.403 4.863 4.460 0.000 0.000 0.287 203 C C 2.720 177.663 174.990 -0.079 0.000 1.288 203 C CA -0.396 58.426 59.018 -0.326 0.000 1.713 203 C CB -1.749 25.828 27.740 -0.272 0.000 1.955 203 C HN 0.574 nan 8.230 nan 0.000 0.613 204 C N 0.845 120.131 119.300 -0.023 0.000 2.464 204 C HA -0.024 4.436 4.460 0.000 0.000 0.278 204 C C 2.399 177.386 174.990 -0.005 0.000 1.375 204 C CA 1.507 60.533 59.018 0.013 0.000 1.761 204 C CB -1.160 26.601 27.740 0.036 0.000 1.944 204 C HN 0.640 nan 8.230 nan 0.000 0.509 205 D N 0.753 121.133 120.400 -0.032 0.000 2.117 205 D HA -0.123 4.517 4.640 0.000 0.000 0.197 205 D C 1.896 178.166 176.300 -0.050 0.000 0.987 205 D CA 0.883 54.861 54.000 -0.036 0.000 0.829 205 D CB -0.261 40.518 40.800 -0.036 0.000 0.961 205 D HN 0.472 nan 8.370 nan 0.000 0.460 206 I N 0.015 120.540 120.570 -0.074 0.000 2.454 206 I HA -0.252 3.918 4.170 0.000 0.000 0.254 206 I C 1.925 178.040 176.117 -0.004 0.000 1.156 206 I CA 0.923 62.179 61.300 -0.073 0.000 1.433 206 I CB 0.043 38.004 38.000 -0.064 0.000 1.082 206 I HN -0.027 nan 8.210 nan 0.000 0.432 207 A N 1.264 124.121 122.820 0.062 0.000 1.940 207 A HA -0.191 4.129 4.320 0.000 0.000 0.219 207 A C 2.188 179.819 177.584 0.079 0.000 1.176 207 A CA 1.642 53.755 52.037 0.127 0.000 0.631 207 A CB -0.894 18.158 19.000 0.087 0.000 0.814 207 A HN 0.568 nan 8.150 nan 0.000 0.446 208 L N -0.704 120.526 121.223 0.012 0.000 2.131 208 L HA -0.193 4.147 4.340 0.000 0.000 0.210 208 L C 2.372 179.224 176.870 -0.031 0.000 1.092 208 L CA 1.469 56.301 54.840 -0.013 0.000 0.759 208 L CB -0.661 41.379 42.059 -0.031 0.000 0.903 208 L HN 0.468 nan 8.230 nan 0.000 0.435 209 E N -0.702 119.446 120.200 -0.086 0.000 2.268 209 E HA -0.175 4.175 4.350 0.000 0.000 0.195 209 E C 1.217 177.716 176.600 -0.169 0.000 0.995 209 E CA 0.933 57.228 56.400 -0.175 0.000 0.836 209 E CB 0.049 29.559 29.700 -0.317 0.000 0.763 209 E HN 0.502 nan 8.360 nan 0.000 0.491 210 Y N -0.599 119.713 120.300 0.021 0.000 2.468 210 Y HA 0.253 4.803 4.550 -0.000 0.000 0.268 210 Y C 1.482 177.393 175.900 0.018 0.000 1.177 210 Y CA 0.351 58.478 58.100 0.045 0.000 1.265 210 Y CB 1.211 39.714 38.460 0.071 0.000 1.103 210 Y HN 0.095 nan 8.280 nan 0.000 0.522 211 G N -0.802 108.064 108.800 0.110 0.000 2.192 211 G HA2 -0.090 3.870 3.960 0.000 0.000 0.193 211 G HA3 -0.090 3.870 3.960 0.000 0.000 0.193 211 G C 0.365 175.269 174.900 0.006 0.000 0.999 211 G CA -0.347 44.774 45.100 0.035 0.000 0.659 211 G HN 0.516 nan 8.290 nan 0.000 0.503 212 A N 0.448 123.281 122.820 0.023 0.000 2.445 212 A HA 0.663 4.983 4.320 0.000 0.000 0.242 212 A C 1.528 179.075 177.584 -0.062 0.000 1.075 212 A CA 1.619 53.645 52.037 -0.017 0.000 0.777 212 A CB 0.394 19.399 19.000 0.009 0.000 1.013 212 A HN 1.417 nan 8.150 nan 0.000 0.493 213 T N -1.526 112.952 114.554 -0.127 0.000 2.969 213 T HA 0.294 4.644 4.350 0.000 0.000 0.250 213 T C -0.168 174.415 174.700 -0.195 0.000 1.021 213 T CA 0.743 62.747 62.100 -0.160 0.000 1.003 213 T CB -0.100 68.648 68.868 -0.199 0.000 1.040 213 T HN 0.578 nan 8.240 nan 0.000 0.492 214 D N 0.672 120.926 120.400 -0.243 0.000 2.964 214 D HA 0.548 5.188 4.640 0.000 0.000 0.234 214 D C -1.255 175.011 176.300 -0.057 0.000 1.223 214 D CA -0.598 53.271 54.000 -0.218 0.000 0.889 214 D CB 1.773 42.244 40.800 -0.548 0.000 1.609 214 D HN 0.048 nan 8.370 nan 0.000 0.523 215 I N 2.482 123.057 120.570 0.008 0.000 2.412 215 I HA 0.437 4.608 4.170 0.000 0.000 0.296 215 I C -0.515 175.647 176.117 0.076 0.000 0.987 215 I CA -0.799 60.529 61.300 0.046 0.000 1.180 215 I CB 1.238 39.255 38.000 0.028 0.000 1.340 215 I HN 0.362 nan 8.210 nan 0.000 0.455 216 I N 5.678 126.289 120.570 0.068 0.000 2.447 216 I HA 0.306 4.476 4.170 0.000 0.000 0.287 216 I C -0.225 175.881 176.117 -0.018 0.000 1.023 216 I CA -0.657 60.661 61.300 0.029 0.000 1.083 216 I CB 1.507 39.509 38.000 0.005 0.000 1.245 216 I HN 0.430 nan 8.210 nan 0.000 0.434 217 N N 6.146 124.847 118.700 0.002 0.000 2.422 217 N HA 0.201 4.941 4.740 0.000 0.000 0.266 217 N C 0.809 176.344 175.510 0.042 0.000 1.007 217 N CA -0.362 52.710 53.050 0.038 0.000 0.941 217 N CB 1.593 40.116 38.487 0.060 0.000 1.115 217 N HN 0.473 nan 8.380 nan 0.000 0.492 218 Y N 1.704 122.025 120.300 0.035 0.000 2.114 218 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 218 Y C 1.953 177.868 175.900 0.025 0.000 1.165 218 Y CA 1.240 59.356 58.100 0.028 0.000 1.148 218 Y CB 0.265 38.743 38.460 0.030 0.000 0.972 218 Y HN 0.323 nan 8.280 nan 0.000 0.504 219 K N 0.543 121.065 120.400 0.203 0.000 2.360 219 K HA -0.125 4.195 4.320 0.000 0.000 0.201 219 K C 0.666 177.317 176.600 0.085 0.000 1.046 219 K CA 0.407 56.765 56.287 0.119 0.000 0.945 219 K CB -0.795 31.759 32.500 0.089 0.000 0.750 219 K HN 0.322 nan 8.250 nan 0.000 0.464 220 N N 0.763 119.509 118.700 0.077 0.000 2.332 220 N HA 0.019 4.759 4.740 0.000 0.000 0.282 220 N C 0.503 176.044 175.510 0.052 0.000 1.288 220 N CA 0.397 53.477 53.050 0.052 0.000 0.949 220 N CB 0.240 38.749 38.487 0.037 0.000 1.108 220 N HN 0.048 nan 8.380 nan 0.000 0.542 221 G N -0.300 108.520 108.800 0.034 0.000 2.744 221 G HA2 -0.104 3.856 3.960 0.000 0.000 0.257 221 G HA3 -0.104 3.856 3.960 0.000 0.000 0.257 221 G C -0.286 174.632 174.900 0.031 0.000 1.244 221 G CA -0.151 44.967 45.100 0.030 0.000 0.916 221 G HN 0.701 nan 8.290 nan 0.000 0.564 222 D N -0.406 120.012 120.400 0.029 0.000 2.772 222 D HA -0.132 4.508 4.640 0.000 0.000 0.227 222 D C 1.879 178.165 176.300 -0.023 0.000 1.114 222 D CA 0.312 54.325 54.000 0.022 0.000 0.832 222 D CB 0.154 40.963 40.800 0.015 0.000 1.154 222 D HN 0.358 nan 8.370 nan 0.000 0.514 223 I N 1.858 122.393 120.570 -0.059 0.000 2.361 223 I HA -0.217 3.953 4.170 0.000 0.000 0.251 223 I C 1.846 177.886 176.117 -0.129 0.000 1.133 223 I CA 0.394 61.605 61.300 -0.148 0.000 1.413 223 I CB -0.280 37.533 38.000 -0.310 0.000 1.073 223 I HN 0.213 nan 8.210 nan 0.000 0.424 224 V N 1.311 121.174 119.914 -0.085 0.000 2.295 224 V HA -0.245 3.875 4.120 0.000 0.000 0.246 224 V C 2.766 178.812 176.094 -0.080 0.000 1.049 224 V CA 2.344 64.596 62.300 -0.081 0.000 1.024 224 V CB -0.867 30.933 31.823 -0.039 0.000 0.648 224 V HN 0.445 nan 8.190 nan 0.000 0.447 225 E N 0.109 120.278 120.200 -0.052 0.000 2.106 225 E HA -0.194 4.156 4.350 0.000 0.000 0.192 225 E C 2.278 178.844 176.600 -0.056 0.000 0.984 225 E CA 1.347 57.721 56.400 -0.044 0.000 0.806 225 E CB -0.288 29.399 29.700 -0.022 0.000 0.750 225 E HN 0.632 nan 8.360 nan 0.000 0.458 226 Q N -0.274 119.488 119.800 -0.064 0.000 2.061 226 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 226 Q C 2.117 178.050 176.000 -0.111 0.000 0.984 226 Q CA 1.458 57.224 55.803 -0.061 0.000 0.846 226 Q CB -0.182 28.522 28.738 -0.056 0.000 0.902 226 Q HN 0.358 nan 8.270 nan 0.000 0.421 227 I N 0.797 121.243 120.570 -0.207 0.000 2.226 227 I HA -0.252 3.918 4.170 0.000 0.000 0.245 227 I C 2.343 178.302 176.117 -0.264 0.000 1.100 227 I CA 1.326 62.390 61.300 -0.394 0.000 1.374 227 I CB -0.967 36.749 38.000 -0.474 0.000 1.057 227 I HN 0.265 nan 8.210 nan 0.000 0.413 228 L N 0.457 121.588 121.223 -0.153 0.000 2.141 228 L HA -0.208 4.132 4.340 0.000 0.000 0.209 228 L C 2.604 179.442 176.870 -0.053 0.000 1.094 228 L CA 1.217 56.002 54.840 -0.091 0.000 0.763 228 L CB -0.597 41.426 42.059 -0.060 0.000 0.908 228 L HN 0.240 nan 8.230 nan 0.000 0.437 229 K N 0.715 121.089 120.400 -0.043 0.000 2.057 229 K HA -0.157 4.163 4.320 0.000 0.000 0.207 229 K C 2.085 178.693 176.600 0.014 0.000 1.049 229 K CA 1.331 57.612 56.287 -0.011 0.000 0.931 229 K CB -0.081 32.417 32.500 -0.004 0.000 0.714 229 K HN 0.245 nan 8.250 nan 0.000 0.440 230 A N 0.294 123.129 122.820 0.024 0.000 2.066 230 A HA -0.070 4.250 4.320 0.000 0.000 0.218 230 A C 1.745 179.414 177.584 0.140 0.000 1.157 230 A CA 1.643 53.753 52.037 0.122 0.000 0.670 230 A CB -0.466 18.705 19.000 0.284 0.000 0.804 230 A HN 0.557 nan 8.150 nan 0.000 0.453 231 T N -4.151 110.440 114.554 0.062 0.000 3.176 231 T HA 0.273 4.623 4.350 0.000 0.000 0.263 231 T C -0.221 174.498 174.700 0.032 0.000 1.021 231 T CA 0.343 62.482 62.100 0.065 0.000 0.905 231 T CB -0.091 68.792 68.868 0.024 0.000 1.057 231 T HN 0.325 nan 8.240 nan 0.000 0.558 232 D N 1.443 121.858 120.400 0.025 0.000 2.723 232 D HA -0.167 4.473 4.640 0.000 0.000 0.236 232 D C 1.373 177.677 176.300 0.005 0.000 1.138 232 D CA 1.522 55.531 54.000 0.015 0.000 0.676 232 D CB -1.727 39.084 40.800 0.019 0.000 1.069 232 D HN 0.916 nan 8.370 nan 0.000 0.430 233 G N -0.428 108.369 108.800 -0.005 0.000 2.189 233 G HA2 -0.469 3.491 3.960 0.000 0.000 0.267 233 G HA3 -0.469 3.491 3.960 0.000 0.000 0.267 233 G C 1.146 176.040 174.900 -0.011 0.000 0.975 233 G CA 1.040 46.133 45.100 -0.011 0.000 0.644 233 G HN 0.522 nan 8.290 nan 0.000 0.537 234 K N 0.412 120.809 120.400 -0.005 0.000 2.296 234 K HA 0.388 4.708 4.320 0.000 0.000 0.200 234 K C 1.704 178.299 176.600 -0.009 0.000 1.048 234 K CA 0.672 56.958 56.287 -0.001 0.000 0.966 234 K CB -0.064 32.442 32.500 0.010 0.000 0.754 234 K HN 1.501 nan 8.250 nan 0.000 0.466 235 G N 0.969 109.753 108.800 -0.028 0.000 2.782 235 G HA2 -0.242 3.718 3.960 0.000 0.000 0.228 235 G HA3 -0.242 3.718 3.960 0.000 0.000 0.228 235 G C -0.272 174.612 174.900 -0.027 0.000 1.372 235 G CA -0.415 44.656 45.100 -0.048 0.000 0.862 235 G HN 0.243 nan 8.290 nan 0.000 0.547 236 V N -2.629 117.264 119.914 -0.034 0.000 2.834 236 V HA 0.744 4.864 4.120 0.000 0.000 0.313 236 V C 1.022 177.134 176.094 0.030 0.000 1.060 236 V CA 0.467 62.776 62.300 0.015 0.000 0.989 236 V CB 1.853 33.679 31.823 0.005 0.000 1.041 236 V HN 0.713 nan 8.190 nan 0.000 0.459 237 D N 0.661 121.090 120.400 0.049 0.000 2.162 237 D HA 0.078 4.718 4.640 0.000 0.000 0.203 237 D C 0.336 176.668 176.300 0.054 0.000 0.967 237 D CA 1.360 55.388 54.000 0.046 0.000 0.840 237 D CB 0.259 41.087 40.800 0.046 0.000 0.972 237 D HN 0.525 nan 8.370 nan 0.000 0.482 238 K N 0.152 120.587 120.400 0.057 0.000 2.532 238 K HA 0.528 4.848 4.320 0.000 0.000 0.265 238 K C -0.958 175.674 176.600 0.053 0.000 0.948 238 K CA -0.761 55.564 56.287 0.063 0.000 0.842 238 K CB 3.179 35.713 32.500 0.057 0.000 1.392 238 K HN -0.255 nan 8.250 nan 0.000 0.436 239 V N 1.282 121.228 119.914 0.053 0.000 2.709 239 V HA 0.441 4.561 4.120 0.000 0.000 0.308 239 V C -0.609 175.498 176.094 0.022 0.000 1.062 239 V CA -0.989 61.328 62.300 0.029 0.000 0.901 239 V CB 2.266 34.095 31.823 0.010 0.000 1.003 239 V HN 0.462 nan 8.190 nan 0.000 0.425 240 V N 5.601 125.520 119.914 0.007 0.000 2.459 240 V HA 0.535 4.655 4.120 0.000 0.000 0.295 240 V C -0.257 175.817 176.094 -0.032 0.000 1.029 240 V CA -0.467 61.831 62.300 -0.003 0.000 0.874 240 V CB 1.870 33.697 31.823 0.007 0.000 0.985 240 V HN 0.678 nan 8.190 nan 0.000 0.438 241 I N 3.755 124.284 120.570 -0.068 0.000 2.330 241 I HA 0.560 4.730 4.170 0.000 0.000 0.289 241 I C 0.641 176.735 176.117 -0.039 0.000 1.001 241 I CA -0.214 61.017 61.300 -0.116 0.000 1.193 241 I CB 1.721 39.517 38.000 -0.340 0.000 1.345 241 I HN 0.724 nan 8.210 nan 0.000 0.461 242 A N 4.736 127.558 122.820 0.003 0.000 2.603 242 A HA 0.760 5.080 4.320 0.000 0.000 0.277 242 A C 0.463 178.086 177.584 0.065 0.000 1.158 242 A CA 0.086 52.150 52.037 0.044 0.000 0.962 242 A CB 0.372 19.403 19.000 0.051 0.000 1.189 242 A HN 0.806 nan 8.150 nan 0.000 0.552 243 G N -2.401 106.434 108.800 0.058 0.000 2.489 243 G HA2 0.655 4.615 3.960 0.000 0.000 0.305 243 G HA3 0.655 4.615 3.960 0.000 0.000 0.305 243 G C 0.069 175.012 174.900 0.071 0.000 1.311 243 G CA 0.191 45.340 45.100 0.082 0.000 0.813 243 G HN 1.913 nan 8.290 nan 0.000 0.480 247 H N 1.108 120.264 119.070 0.143 0.000 2.553 247 H HA 0.254 4.810 4.556 0.000 0.000 0.265 247 H C 1.973 177.389 175.328 0.147 0.000 0.964 247 H CA 1.170 57.290 56.048 0.121 0.000 1.156 247 H CB 0.561 30.363 29.762 0.067 0.000 1.411 247 H HN 0.458 nan 8.280 nan 0.000 0.558 248 T N 0.283 114.980 114.554 0.238 0.000 2.904 248 T HA -0.102 4.248 4.350 0.000 0.000 0.267 248 T C 1.299 176.026 174.700 0.046 0.000 1.059 248 T CA 0.855 63.023 62.100 0.114 0.000 1.137 248 T CB -0.229 68.643 68.868 0.008 0.000 0.879 248 T HN 0.234 nan 8.240 nan 0.000 0.467 249 F N 1.959 121.933 119.950 0.040 0.000 2.171 249 F HA -0.001 4.526 4.527 0.000 0.000 0.300 249 F C 2.643 178.452 175.800 0.015 0.000 1.090 249 F CA 0.780 58.788 58.000 0.015 0.000 1.293 249 F CB -0.833 38.152 39.000 -0.026 0.000 1.013 249 F HN 0.136 nan 8.300 nan 0.000 0.486 250 A N -0.337 122.608 122.820 0.209 0.000 1.933 250 A HA -0.224 4.096 4.320 0.000 0.000 0.218 250 A C 2.140 179.779 177.584 0.093 0.000 1.175 250 A CA 1.592 53.704 52.037 0.124 0.000 0.628 250 A CB -0.738 18.329 19.000 0.111 0.000 0.814 250 A HN 0.464 nan 8.150 nan 0.000 0.444 251 Q N -0.551 119.301 119.800 0.087 0.000 2.079 251 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 251 Q C 2.453 178.466 176.000 0.021 0.000 0.974 251 Q CA 1.323 57.156 55.803 0.049 0.000 0.840 251 Q CB -0.421 28.350 28.738 0.054 0.000 0.898 251 Q HN 0.672 nan 8.270 nan 0.000 0.430 252 A N 0.557 123.385 122.820 0.015 0.000 1.883 252 A HA -0.169 4.151 4.320 0.000 0.000 0.217 252 A C 2.357 179.969 177.584 0.046 0.000 1.186 252 A CA 1.562 53.601 52.037 0.003 0.000 0.624 252 A CB -0.836 18.144 19.000 -0.032 0.000 0.822 252 A HN 0.224 nan 8.150 nan 0.000 0.444 253 V N 0.003 119.969 119.914 0.087 0.000 2.407 253 V HA -0.247 3.873 4.120 0.000 0.000 0.248 253 V C 2.338 178.489 176.094 0.094 0.000 1.055 253 V CA 2.333 64.713 62.300 0.133 0.000 1.049 253 V CB -0.617 31.310 31.823 0.172 0.000 0.662 253 V HN 0.563 nan 8.190 nan 0.000 0.455 254 K N 0.239 120.676 120.400 0.062 0.000 2.296 254 K HA -0.008 4.312 4.320 0.000 0.000 0.200 254 K C 1.917 178.521 176.600 0.007 0.000 1.048 254 K CA 1.357 57.666 56.287 0.037 0.000 0.966 254 K CB -0.093 32.424 32.500 0.029 0.000 0.754 254 K HN 0.634 nan 8.250 nan 0.000 0.466 255 M N -0.910 118.685 119.600 -0.009 0.000 2.382 255 M HA 0.263 4.743 4.480 0.000 0.000 0.247 255 M C 0.546 176.825 176.300 -0.036 0.000 1.104 255 M CA 0.356 55.628 55.300 -0.047 0.000 1.030 255 M CB 0.418 32.963 32.600 -0.091 0.000 1.424 255 M HN -0.105 nan 8.290 nan 0.000 0.486 256 I N 2.057 122.627 120.570 0.001 0.000 2.488 256 I HA 0.332 4.502 4.170 0.000 0.000 0.299 256 I C -0.185 175.941 176.117 0.015 0.000 0.984 256 I CA -0.763 60.545 61.300 0.014 0.000 1.250 256 I CB 1.398 39.423 38.000 0.042 0.000 1.389 256 I HN 0.196 nan 8.210 nan 0.000 0.488 257 K N 6.793 127.201 120.400 0.013 0.000 2.230 257 K HA 0.248 4.568 4.320 0.000 0.000 0.253 257 K C -2.308 174.293 176.600 0.001 0.000 1.008 257 K CA -1.174 55.117 56.287 0.007 0.000 0.910 257 K CB -0.040 32.465 32.500 0.010 0.000 0.994 257 K HN 0.396 nan 8.250 nan 0.000 0.495 258 P HA -0.024 nan 4.420 nan 0.000 0.271 258 P C -0.170 177.116 177.300 -0.023 0.000 1.218 258 P CA 0.191 63.272 63.100 -0.033 0.000 0.780 258 P CB 0.458 32.139 31.700 -0.032 0.000 0.901 259 G N 1.045 109.825 108.800 -0.034 0.000 2.531 259 G HA2 0.056 4.016 3.960 0.000 0.000 0.283 259 G HA3 0.056 4.016 3.960 0.000 0.000 0.283 259 G C -0.104 174.817 174.900 0.035 0.000 1.068 259 G CA 0.148 45.239 45.100 -0.015 0.000 1.273 259 G HN 0.939 nan 8.290 nan 0.000 0.532 260 S N -0.433 115.305 115.700 0.063 0.000 2.655 260 S HA 0.788 5.258 4.470 0.000 0.000 0.266 260 S C -1.330 173.405 174.600 0.224 0.000 1.149 260 S CA -0.448 57.825 58.200 0.122 0.000 0.818 260 S CB 2.092 65.335 63.200 0.071 0.000 1.130 260 S HN 0.416 nan 8.310 nan 0.000 0.476 261 D N -0.234 120.302 120.400 0.225 0.000 2.879 261 D HA 0.645 5.285 4.640 0.000 0.000 0.236 261 D C -1.316 175.128 176.300 0.240 0.000 1.171 261 D CA -0.305 53.887 54.000 0.320 0.000 0.868 261 D CB 1.779 42.793 40.800 0.357 0.000 1.598 261 D HN 0.597 nan 8.370 nan 0.000 0.497 262 I N 1.509 122.245 120.570 0.276 0.000 2.382 262 I HA 0.498 4.668 4.170 0.000 0.000 0.286 262 I C 0.279 176.554 176.117 0.263 0.000 1.002 262 I CA -0.566 60.850 61.300 0.193 0.000 1.135 262 I CB 1.936 40.026 38.000 0.149 0.000 1.288 262 I HN 0.431 nan 8.210 nan 0.000 0.448 263 G N 4.200 113.095 108.800 0.158 0.000 2.468 263 G HA2 0.281 4.241 3.960 0.000 0.000 0.320 263 G HA3 0.281 4.241 3.960 0.000 0.000 0.320 263 G C -0.731 174.208 174.900 0.066 0.000 1.137 263 G CA -0.429 44.745 45.100 0.124 0.000 0.984 263 G HN 0.585 nan 8.290 nan 0.000 0.462 264 N N 1.246 120.017 118.700 0.118 0.000 2.455 264 N HA 0.380 5.120 4.740 0.000 0.000 0.280 264 N C 0.871 176.458 175.510 0.129 0.000 1.055 264 N CA -0.471 52.635 53.050 0.093 0.000 0.961 264 N CB 1.833 40.450 38.487 0.217 0.000 1.121 264 N HN 0.304 nan 8.380 nan 0.000 0.476 265 V N -0.087 119.890 119.914 0.105 0.000 3.398 265 V HA 0.387 4.507 4.120 0.000 0.000 0.298 265 V C 0.434 176.613 176.094 0.141 0.000 1.496 265 V CA -0.600 61.776 62.300 0.128 0.000 1.044 265 V CB -0.822 31.069 31.823 0.113 0.000 0.880 265 V HN 0.572 nan 8.190 nan 0.000 0.443 266 N N 2.297 121.084 118.700 0.145 0.000 2.440 266 N HA 0.012 4.752 4.740 0.000 0.000 0.265 266 N C -0.535 175.134 175.510 0.264 0.000 1.239 266 N CA -0.038 53.119 53.050 0.179 0.000 0.909 266 N CB -0.022 38.545 38.487 0.134 0.000 1.066 266 N HN 0.699 nan 8.380 nan 0.000 0.474 267 Y N 5.118 125.496 120.300 0.130 0.000 2.531 267 Y HA 0.219 4.769 4.550 0.000 0.000 0.347 267 Y C -0.420 175.507 175.900 0.044 0.000 1.024 267 Y CA -1.095 57.088 58.100 0.138 0.000 1.306 267 Y CB 0.376 38.963 38.460 0.212 0.000 1.149 267 Y HN 0.380 nan 8.280 nan 0.000 0.527 268 L N 7.284 128.680 121.223 0.289 0.000 2.283 268 L HA 0.213 4.553 4.340 0.000 0.000 0.287 268 L C 1.274 178.082 176.870 -0.104 0.000 1.073 268 L CA 0.008 54.868 54.840 0.033 0.000 0.822 268 L CB 1.080 43.193 42.059 0.089 0.000 1.186 268 L HN 0.957 nan 8.230 nan 0.000 0.436 269 G N 2.979 111.510 108.800 -0.448 0.000 2.623 269 G HA2 0.014 3.974 3.960 0.000 0.000 0.214 269 G HA3 0.014 3.974 3.960 0.000 0.000 0.214 269 G C 0.339 175.132 174.900 -0.179 0.000 1.138 269 G CA 0.205 45.005 45.100 -0.499 0.000 0.794 269 G HN 0.710 nan 8.290 nan 0.000 0.535 270 E N -2.332 117.791 120.200 -0.129 0.000 2.416 270 E HA 0.509 4.859 4.350 0.000 0.000 0.280 270 E C -0.480 176.078 176.600 -0.070 0.000 1.055 270 E CA -0.686 55.674 56.400 -0.067 0.000 0.825 270 E CB 1.300 30.969 29.700 -0.051 0.000 1.312 270 E HN 0.901 nan 8.360 nan 0.000 0.452 271 G N 1.487 110.255 108.800 -0.053 0.000 2.906 271 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 271 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 271 G C -0.425 174.437 174.900 -0.062 0.000 1.170 271 G CA -0.123 44.937 45.100 -0.068 0.000 0.775 271 G HN 0.514 nan 8.290 nan 0.000 0.630 272 D N 0.675 121.044 120.400 -0.051 0.000 2.103 272 D HA -0.007 4.633 4.640 0.000 0.000 0.199 272 D C 1.103 177.360 176.300 -0.072 0.000 0.978 272 D CA 1.412 55.383 54.000 -0.049 0.000 0.829 272 D CB 0.132 40.910 40.800 -0.036 0.000 0.981 272 D HN 0.452 nan 8.370 nan 0.000 0.464 273 N N -0.110 118.539 118.700 -0.086 0.000 2.229 273 N HA 0.356 5.096 4.740 0.000 0.000 0.298 273 N C -0.772 174.646 175.510 -0.153 0.000 1.114 273 N CA -0.513 52.469 53.050 -0.113 0.000 0.776 273 N CB 2.541 40.975 38.487 -0.087 0.000 1.501 273 N HN -0.102 nan 8.380 nan 0.000 0.474 274 I N 1.643 122.084 120.570 -0.215 0.000 2.304 274 I HA 0.075 4.245 4.170 0.000 0.000 0.291 274 I C -0.028 175.963 176.117 -0.210 0.000 1.018 274 I CA -0.668 60.465 61.300 -0.278 0.000 1.260 274 I CB 0.588 38.249 38.000 -0.564 0.000 1.390 274 I HN 0.351 nan 8.210 nan 0.000 0.475 275 D N 7.946 128.286 120.400 -0.100 0.000 2.295 275 D HA 0.233 4.873 4.640 0.000 0.000 0.248 275 D C -0.443 175.812 176.300 -0.075 0.000 1.154 275 D CA -0.340 53.622 54.000 -0.063 0.000 0.857 275 D CB 1.922 42.739 40.800 0.029 0.000 1.117 275 D HN 0.097 nan 8.370 nan 0.000 0.468 276 I N 3.317 123.793 120.570 -0.157 0.000 2.339 276 I HA 0.205 4.375 4.170 0.000 0.000 0.290 276 I C -2.107 173.936 176.117 -0.123 0.000 0.994 276 I CA -2.554 58.620 61.300 -0.209 0.000 1.191 276 I CB 0.917 38.605 38.000 -0.520 0.000 1.343 276 I HN 0.195 nan 8.210 nan 0.000 0.458 277 P HA 0.253 nan 4.420 nan 0.000 0.276 277 P C 0.713 178.061 177.300 0.081 0.000 1.253 277 P CA -0.355 62.762 63.100 0.027 0.000 0.766 277 P CB 1.293 33.024 31.700 0.051 0.000 0.845 278 R N 2.550 123.092 120.500 0.071 0.000 2.080 278 R HA -0.130 4.210 4.340 0.000 0.000 0.236 278 R C 1.878 178.263 176.300 0.141 0.000 1.137 278 R CA 2.145 58.318 56.100 0.121 0.000 0.943 278 R CB -0.450 29.895 30.300 0.075 0.000 0.846 278 R HN 0.388 nan 8.270 nan 0.000 0.431 279 S N 0.543 116.298 115.700 0.091 0.000 2.348 279 S HA -0.129 4.341 4.470 0.000 0.000 0.221 279 S C 1.597 176.248 174.600 0.084 0.000 1.033 279 S CA 1.687 59.931 58.200 0.072 0.000 1.010 279 S CB -0.143 63.085 63.200 0.046 0.000 0.891 279 S HN 0.416 nan 8.310 nan 0.000 0.442 280 E N -0.453 119.807 120.200 0.101 0.000 2.418 280 E HA -0.038 4.312 4.350 0.000 0.000 0.197 280 E C 0.832 177.533 176.600 0.168 0.000 1.026 280 E CA 0.196 56.657 56.400 0.102 0.000 0.862 280 E CB -0.066 29.688 29.700 0.090 0.000 0.799 280 E HN 0.574 nan 8.360 nan 0.000 0.518 281 W N 1.019 122.312 121.300 -0.012 0.000 3.434 281 W HA 0.217 4.877 4.660 0.000 0.000 0.297 281 W C 0.865 177.362 176.519 -0.037 0.000 1.295 281 W CA 0.735 58.065 57.345 -0.025 0.000 1.731 281 W CB -0.281 29.165 29.460 -0.024 0.000 1.070 281 W HN 0.115 nan 8.180 nan 0.000 0.726 282 G N 1.207 109.997 108.800 -0.017 0.000 2.323 282 G HA2 -0.228 3.732 3.960 0.000 0.000 0.292 282 G HA3 -0.228 3.732 3.960 0.000 0.000 0.292 282 G C 0.580 175.438 174.900 -0.070 0.000 1.040 282 G CA 0.659 45.708 45.100 -0.085 0.000 0.942 282 G HN 1.374 nan 8.290 nan 0.000 0.506 283 V N -4.900 115.030 119.914 0.027 0.000 5.043 283 V HA 0.002 4.122 4.120 0.000 0.000 0.267 283 V C 1.961 178.074 176.094 0.031 0.000 0.597 283 V CA 2.103 64.434 62.300 0.052 0.000 0.703 283 V CB -1.686 30.150 31.823 0.023 0.000 0.558 283 V HN 2.636 nan 8.190 nan 0.000 1.038 284 G N -0.471 108.346 108.800 0.028 0.000 2.179 284 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 284 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 284 G C 0.136 174.780 174.900 -0.428 0.000 0.990 284 G CA 0.298 45.375 45.100 -0.040 0.000 0.646 284 G HN 1.190 nan 8.290 nan 0.000 0.517 285 M N 0.449 119.776 119.600 -0.454 0.000 2.414 285 M HA 0.314 4.794 4.480 0.000 0.000 0.393 285 M C 1.752 177.776 176.300 -0.461 0.000 1.055 285 M CA 0.644 55.680 55.300 -0.441 0.000 0.937 285 M CB 1.347 33.810 32.600 -0.227 0.000 1.631 285 M HN 0.207 nan 8.290 nan 0.000 0.567 286 G N -1.158 107.301 108.800 -0.568 0.000 2.985 286 G HA2 -0.018 3.942 3.960 0.000 0.000 0.209 286 G HA3 -0.018 3.942 3.960 0.000 0.000 0.209 286 G C 0.442 175.149 174.900 -0.321 0.000 1.165 286 G CA -0.048 44.829 45.100 -0.372 0.000 0.776 286 G HN 0.692 nan 8.290 nan 0.000 0.541 287 H N -0.428 118.323 119.070 -0.532 0.000 2.713 287 H HA -0.123 4.433 4.556 0.000 0.000 0.311 287 H C -0.024 174.884 175.328 -0.701 0.000 1.175 287 H CA 1.109 56.791 56.048 -0.610 0.000 1.143 287 H CB -1.223 28.328 29.762 -0.352 0.000 1.434 287 H HN 0.439 nan 8.280 nan 0.000 0.418 288 K N 2.058 122.150 120.400 -0.513 0.000 2.231 288 K HA 0.144 4.465 4.320 0.000 0.000 0.255 288 K C 0.165 176.772 176.600 0.011 0.000 1.108 288 K CA -0.385 55.801 56.287 -0.168 0.000 0.997 288 K CB 0.661 33.178 32.500 0.028 0.000 1.549 288 K HN 0.239 nan 8.250 nan 0.000 0.419 289 H N 2.502 121.649 119.070 0.129 0.000 2.764 289 H HA 0.161 4.717 4.556 0.000 0.000 0.341 289 H C 0.202 175.471 175.328 -0.099 0.000 1.072 289 H CA 0.181 56.244 56.048 0.025 0.000 1.444 289 H CB 0.849 30.613 29.762 0.003 0.000 1.458 289 H HN 0.356 nan 8.280 nan 0.000 0.572 290 I N 4.772 125.305 120.570 -0.062 0.000 2.389 290 I HA 0.162 4.332 4.170 0.000 0.000 0.288 290 I C -0.002 175.988 176.117 -0.210 0.000 0.999 290 I CA -0.392 60.884 61.300 -0.040 0.000 1.129 290 I CB 0.974 39.021 38.000 0.079 0.000 1.288 290 I HN 0.474 nan 8.210 nan 0.000 0.444 291 H N 4.302 123.492 119.070 0.200 0.000 2.690 291 H HA 0.681 5.237 4.556 0.000 0.000 0.368 291 H C -0.292 175.143 175.328 0.178 0.000 1.150 291 H CA -1.013 55.129 56.048 0.157 0.000 1.174 291 H CB 2.547 32.378 29.762 0.115 0.000 1.684 291 H HN 0.744 nan 8.280 nan 0.000 0.538 292 G N 0.433 109.401 108.800 0.279 0.000 2.704 292 G HA2 0.509 4.469 3.960 0.000 0.000 0.280 292 G HA3 0.509 4.469 3.960 0.000 0.000 0.280 292 G C -0.818 174.213 174.900 0.218 0.000 1.499 292 G CA -0.514 44.733 45.100 0.246 0.000 1.146 292 G HN 0.796 nan 8.290 nan 0.000 0.558 293 G N 0.715 109.654 108.800 0.231 0.000 2.667 293 G HA2 0.630 4.590 3.960 0.000 0.000 0.298 293 G HA3 0.630 4.590 3.960 0.000 0.000 0.298 293 G C -1.187 173.876 174.900 0.271 0.000 1.377 293 G CA -0.822 44.455 45.100 0.296 0.000 0.964 293 G HN 0.871 nan 8.290 nan 0.000 0.493 294 L N 1.142 122.481 121.223 0.193 0.000 2.397 294 L HA 0.607 4.947 4.340 0.000 0.000 0.271 294 L C 1.136 177.959 176.870 -0.079 0.000 1.148 294 L CA -0.101 54.749 54.840 0.017 0.000 0.825 294 L CB 1.360 43.389 42.059 -0.050 0.000 1.117 294 L HN 0.551 nan 8.230 nan 0.000 0.456 295 T N 5.657 120.114 114.554 -0.163 0.000 2.937 295 T HA 0.221 4.571 4.350 0.000 0.000 0.316 295 T C -2.255 172.239 174.700 -0.343 0.000 1.079 295 T CA -0.841 61.094 62.100 -0.275 0.000 1.131 295 T CB 0.382 69.136 68.868 -0.189 0.000 1.000 295 T HN 0.585 nan 8.240 nan 0.000 0.549 296 P HA 0.404 nan 4.420 nan 0.000 0.270 296 P C 0.026 177.245 177.300 -0.134 0.000 1.227 296 P CA -0.116 62.837 63.100 -0.245 0.000 0.788 296 P CB 0.443 32.023 31.700 -0.201 0.000 0.926 297 G N -1.514 107.255 108.800 -0.051 0.000 2.846 297 G HA2 0.647 4.607 3.960 0.000 0.000 0.299 297 G HA3 0.647 4.607 3.960 0.000 0.000 0.299 297 G C -0.467 174.550 174.900 0.195 0.000 1.242 297 G CA -0.259 44.855 45.100 0.024 0.000 0.800 297 G HN 0.798 nan 8.290 nan 0.000 0.538 298 G N -1.082 107.861 108.800 0.239 0.000 2.795 298 G HA2 -0.004 3.956 3.960 0.000 0.000 0.664 298 G HA3 -0.004 3.956 3.960 0.000 0.000 0.664 298 G C 0.883 175.886 174.900 0.172 0.000 1.381 298 G CA 0.849 46.169 45.100 0.366 0.000 0.853 298 G HN 1.234 nan 8.290 nan 0.000 0.545 299 R N -0.663 119.894 120.500 0.095 0.000 2.081 299 R HA 0.020 4.360 4.340 0.000 0.000 0.235 299 R C 2.508 178.807 176.300 -0.002 0.000 1.131 299 R CA 2.540 58.655 56.100 0.025 0.000 0.960 299 R CB -0.475 29.813 30.300 -0.019 0.000 0.856 299 R HN 0.560 nan 8.270 nan 0.000 0.436 300 V N 1.392 121.284 119.914 -0.036 0.000 2.358 300 V HA -0.207 3.913 4.120 0.000 0.000 0.246 300 V C 2.579 178.672 176.094 -0.002 0.000 1.047 300 V CA 2.066 64.343 62.300 -0.040 0.000 1.035 300 V CB -0.684 31.090 31.823 -0.081 0.000 0.658 300 V HN 0.347 nan 8.190 nan 0.000 0.452 301 R N 0.122 120.639 120.500 0.028 0.000 2.096 301 R HA -0.174 4.166 4.340 0.000 0.000 0.240 301 R C 2.148 178.449 176.300 0.001 0.000 1.139 301 R CA 2.026 58.141 56.100 0.024 0.000 0.952 301 R CB -0.518 29.805 30.300 0.038 0.000 0.854 301 R HN 0.320 nan 8.270 nan 0.000 0.436 302 M N 0.258 119.863 119.600 0.009 0.000 2.132 302 M HA -0.085 4.395 4.480 0.000 0.000 0.263 302 M C 1.962 178.256 176.300 -0.010 0.000 1.065 302 M CA 1.654 56.952 55.300 -0.004 0.000 1.122 302 M CB -0.906 31.705 32.600 0.018 0.000 1.365 302 M HN 0.242 nan 8.290 nan 0.000 0.411 303 E N 0.257 120.454 120.200 -0.005 0.000 2.051 303 E HA -0.188 4.162 4.350 0.000 0.000 0.192 303 E C 2.116 178.711 176.600 -0.007 0.000 0.991 303 E CA 1.192 57.588 56.400 -0.007 0.000 0.799 303 E CB -0.057 29.636 29.700 -0.011 0.000 0.748 303 E HN 0.490 nan 8.360 nan 0.000 0.449 304 K N 0.557 120.954 120.400 -0.005 0.000 2.002 304 K HA -0.130 4.190 4.320 0.000 0.000 0.209 304 K C 2.265 178.862 176.600 -0.005 0.000 1.048 304 K CA 1.096 57.385 56.287 0.004 0.000 0.930 304 K CB -0.200 32.308 32.500 0.015 0.000 0.714 304 K HN 0.119 nan 8.250 nan 0.000 0.438 305 L N 0.477 121.681 121.223 -0.032 0.000 2.093 305 L HA -0.140 4.200 4.340 0.000 0.000 0.208 305 L C 2.594 179.419 176.870 -0.076 0.000 1.085 305 L CA 0.908 55.696 54.840 -0.087 0.000 0.755 305 L CB -0.634 41.319 42.059 -0.177 0.000 0.904 305 L HN 0.204 nan 8.230 nan 0.000 0.435 306 A N 0.463 123.256 122.820 -0.046 0.000 1.933 306 A HA -0.226 4.094 4.320 0.000 0.000 0.218 306 A C 2.557 180.135 177.584 -0.010 0.000 1.175 306 A CA 1.900 53.920 52.037 -0.027 0.000 0.628 306 A CB -0.673 18.319 19.000 -0.013 0.000 0.814 306 A HN 0.528 nan 8.150 nan 0.000 0.444 307 S N 0.097 115.796 115.700 -0.002 0.000 2.400 307 S HA -0.134 4.336 4.470 0.000 0.000 0.232 307 S C 1.838 176.452 174.600 0.023 0.000 1.025 307 S CA 1.495 59.703 58.200 0.013 0.000 0.993 307 S CB -0.736 62.474 63.200 0.017 0.000 0.808 307 S HN 0.482 nan 8.310 nan 0.000 0.478 308 L N 0.490 121.723 121.223 0.017 0.000 2.093 308 L HA 0.010 4.350 4.340 0.000 0.000 0.208 308 L C 2.592 179.487 176.870 0.041 0.000 1.085 308 L CA 1.221 56.082 54.840 0.034 0.000 0.755 308 L CB -0.557 41.499 42.059 -0.004 0.000 0.904 308 L HN 0.344 nan 8.230 nan 0.000 0.435 309 I N -0.986 119.594 120.570 0.016 0.000 2.233 309 I HA -0.229 3.941 4.170 0.000 0.000 0.243 309 I C 2.607 178.745 176.117 0.035 0.000 1.093 309 I CA 1.022 62.339 61.300 0.028 0.000 1.380 309 I CB -0.311 37.696 38.000 0.012 0.000 1.067 309 I HN 0.130 nan 8.210 nan 0.000 0.413 310 S N 0.404 116.120 115.700 0.026 0.000 2.383 310 S HA -0.178 4.292 4.470 0.000 0.000 0.229 310 S C 1.941 176.561 174.600 0.032 0.000 1.030 310 S CA 2.062 60.278 58.200 0.026 0.000 1.002 310 S CB -0.523 62.689 63.200 0.020 0.000 0.829 310 S HN 0.644 nan 8.310 nan 0.000 0.467 311 T N -1.487 113.091 114.554 0.040 0.000 3.129 311 T HA 0.392 4.742 4.350 0.000 0.000 0.251 311 T C 1.337 176.070 174.700 0.055 0.000 1.117 311 T CA 0.683 62.810 62.100 0.045 0.000 1.034 311 T CB -0.001 68.898 68.868 0.051 0.000 0.968 311 T HN 0.545 nan 8.240 nan 0.000 0.526 312 G N 1.652 110.488 108.800 0.060 0.000 2.147 312 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 312 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 312 G C 0.597 175.555 174.900 0.096 0.000 1.005 312 G CA 0.415 45.555 45.100 0.067 0.000 0.713 312 G HN 0.574 nan 8.290 nan 0.000 0.515 313 K N -1.380 119.097 120.400 0.128 0.000 2.353 313 K HA 0.452 4.772 4.320 0.000 0.000 0.195 313 K C 0.176 176.956 176.600 0.301 0.000 1.031 313 K CA 0.075 56.487 56.287 0.209 0.000 1.079 313 K CB 0.684 33.324 32.500 0.233 0.000 0.857 313 K HN 0.319 nan 8.250 nan 0.000 0.535 314 L N 1.099 122.442 121.223 0.200 0.000 2.470 314 L HA 0.318 4.658 4.340 0.000 0.000 0.268 314 L C -2.081 174.890 176.870 0.169 0.000 0.964 314 L CA -0.583 54.384 54.840 0.211 0.000 0.839 314 L CB 1.976 44.090 42.059 0.091 0.000 1.276 314 L HN -0.166 nan 8.230 nan 0.000 0.403 315 D N 2.075 122.616 120.400 0.235 0.000 2.454 315 D HA 0.287 4.927 4.640 0.000 0.000 0.225 315 D C 0.886 177.332 176.300 0.242 0.000 1.081 315 D CA 0.262 54.370 54.000 0.181 0.000 0.864 315 D CB 1.455 42.331 40.800 0.125 0.000 1.040 315 D HN 0.688 nan 8.370 nan 0.000 0.517 316 T N -0.354 114.288 114.554 0.147 0.000 3.081 316 T HA -0.079 4.271 4.350 0.000 0.000 0.255 316 T C 1.784 176.560 174.700 0.127 0.000 1.113 316 T CA 0.755 62.933 62.100 0.130 0.000 1.082 316 T CB -0.174 68.721 68.868 0.044 0.000 0.939 316 T HN 0.238 nan 8.240 nan 0.000 0.506 317 S N 2.165 117.928 115.700 0.104 0.000 2.419 317 S HA -0.110 4.360 4.470 0.000 0.000 0.233 317 S C 1.921 176.571 174.600 0.084 0.000 1.016 317 S CA 0.646 58.892 58.200 0.077 0.000 0.974 317 S CB -0.568 62.664 63.200 0.053 0.000 0.786 317 S HN 0.594 nan 8.310 nan 0.000 0.492 318 K N 0.978 121.442 120.400 0.107 0.000 2.280 318 K HA 0.091 4.411 4.320 0.000 0.000 0.202 318 K C 1.725 178.404 176.600 0.131 0.000 1.047 318 K CA 1.118 57.459 56.287 0.089 0.000 0.942 318 K CB -0.459 32.057 32.500 0.027 0.000 0.739 318 K HN 0.453 nan 8.250 nan 0.000 0.457 319 L N 0.729 122.048 121.223 0.161 0.000 2.418 319 L HA 0.062 4.402 4.340 0.000 0.000 0.218 319 L C 0.783 177.725 176.870 0.120 0.000 1.125 319 L CA 0.204 55.130 54.840 0.143 0.000 0.835 319 L CB -0.059 42.073 42.059 0.121 0.000 0.953 319 L HN 0.081 nan 8.230 nan 0.000 0.454 320 I N 0.546 121.178 120.570 0.103 0.000 2.291 320 I HA 0.021 4.191 4.170 0.000 0.000 0.292 320 I C 1.271 177.442 176.117 0.090 0.000 1.064 320 I CA -0.035 61.324 61.300 0.099 0.000 1.269 320 I CB 1.269 39.315 38.000 0.077 0.000 1.418 320 I HN 0.080 nan 8.210 nan 0.000 0.485 321 T N 0.447 115.088 114.554 0.145 0.000 2.990 321 T HA 0.193 4.543 4.350 0.000 0.000 0.250 321 T C 0.343 174.989 174.700 -0.090 0.000 1.041 321 T CA 0.249 62.411 62.100 0.104 0.000 1.010 321 T CB -0.002 69.029 68.868 0.271 0.000 1.003 321 T HN 0.491 nan 8.240 nan 0.000 0.499 322 H N 0.445 119.502 119.070 -0.021 0.000 2.856 322 H HA 0.704 5.260 4.556 0.000 0.000 0.355 322 H C -0.821 174.408 175.328 -0.165 0.000 1.079 322 H CA -0.778 55.196 56.048 -0.124 0.000 1.240 322 H CB 1.457 31.184 29.762 -0.059 0.000 1.701 322 H HN 0.103 nan 8.280 nan 0.000 0.527 323 R N 2.614 122.961 120.500 -0.255 0.000 2.628 323 R HA 0.583 4.923 4.340 0.000 0.000 0.288 323 R C -1.308 174.733 176.300 -0.432 0.000 0.980 323 R CA -0.732 55.256 56.100 -0.186 0.000 0.891 323 R CB 1.924 32.167 30.300 -0.094 0.000 1.188 323 R HN 0.312 nan 8.270 nan 0.000 0.450 324 F N 0.068 120.034 119.950 0.027 0.000 2.620 324 F HA 0.418 4.945 4.527 0.000 0.000 0.320 324 F C 0.243 176.040 175.800 -0.006 0.000 1.069 324 F CA -0.902 57.103 58.000 0.009 0.000 0.953 324 F CB 1.939 40.943 39.000 0.006 0.000 1.322 324 F HN 0.251 nan 8.300 nan 0.000 0.479 325 E N 0.884 121.200 120.200 0.194 0.000 2.238 325 E HA 0.593 4.943 4.350 0.000 0.000 0.267 325 E C -0.580 176.054 176.600 0.057 0.000 0.887 325 E CA -0.478 55.973 56.400 0.085 0.000 0.769 325 E CB 1.999 31.710 29.700 0.018 0.000 1.187 325 E HN 0.859 nan 8.360 nan 0.000 0.416 326 G N 3.051 111.858 108.800 0.012 0.000 2.911 326 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 326 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 326 G C 0.229 175.109 174.900 -0.033 0.000 1.136 326 G CA -0.181 44.901 45.100 -0.031 0.000 0.764 326 G HN 0.537 nan 8.290 nan 0.000 0.626 327 L N 1.166 122.369 121.223 -0.034 0.000 2.081 327 L HA -0.040 4.300 4.340 0.000 0.000 0.212 327 L C 2.457 179.350 176.870 0.038 0.000 1.080 327 L CA 3.156 58.009 54.840 0.021 0.000 0.754 327 L CB -0.507 41.592 42.059 0.067 0.000 0.893 327 L HN 0.838 nan 8.230 nan 0.000 0.433 328 E N -0.819 119.311 120.200 -0.117 0.000 2.171 328 E HA -0.229 4.121 4.350 0.000 0.000 0.197 328 E C 1.686 178.298 176.600 0.021 0.000 0.997 328 E CA 0.972 57.258 56.400 -0.189 0.000 0.810 328 E CB 0.032 29.556 29.700 -0.293 0.000 0.738 328 E HN 0.384 nan 8.360 nan 0.000 0.467 329 K N 0.412 120.760 120.400 -0.086 0.000 2.486 329 K HA -0.057 4.263 4.320 0.000 0.000 0.194 329 K C 2.064 178.437 176.600 -0.379 0.000 1.033 329 K CA 0.513 56.645 56.287 -0.258 0.000 1.004 329 K CB -0.059 32.272 32.500 -0.282 0.000 0.798 329 K HN 0.205 nan 8.250 nan 0.000 0.495 330 V N -1.184 118.569 119.914 -0.268 0.000 2.568 330 V HA -0.228 3.892 4.120 0.000 0.000 0.253 330 V C 2.147 178.031 176.094 -0.350 0.000 1.072 330 V CA 1.858 63.858 62.300 -0.500 0.000 1.084 330 V CB -0.501 30.692 31.823 -1.050 0.000 0.676 330 V HN 0.272 nan 8.190 nan 0.000 0.469 331 E N 1.166 121.302 120.200 -0.106 0.000 2.028 331 E HA -0.265 4.085 4.350 0.000 0.000 0.191 331 E C 1.871 178.425 176.600 -0.077 0.000 0.988 331 E CA 1.907 58.295 56.400 -0.019 0.000 0.799 331 E CB -0.215 29.616 29.700 0.218 0.000 0.755 331 E HN 0.763 nan 8.360 nan 0.000 0.447 332 D N 0.430 120.728 120.400 -0.169 0.000 2.123 332 D HA -0.183 4.457 4.640 0.000 0.000 0.196 332 D C 1.839 177.970 176.300 -0.282 0.000 0.992 332 D CA 1.661 55.517 54.000 -0.239 0.000 0.833 332 D CB -0.206 40.350 40.800 -0.406 0.000 0.954 332 D HN 0.320 nan 8.370 nan 0.000 0.455 333 A N 0.312 122.872 122.820 -0.433 0.000 1.898 333 A HA -0.103 4.217 4.320 0.000 0.000 0.216 333 A C 2.039 179.575 177.584 -0.080 0.000 1.181 333 A CA 0.912 52.799 52.037 -0.250 0.000 0.620 333 A CB -0.732 18.118 19.000 -0.251 0.000 0.819 333 A HN 0.243 nan 8.150 nan 0.000 0.442 334 L N -0.888 120.304 121.223 -0.052 0.000 2.093 334 L HA -0.118 4.222 4.340 0.000 0.000 0.208 334 L C 2.228 179.130 176.870 0.053 0.000 1.085 334 L CA 1.822 56.701 54.840 0.065 0.000 0.755 334 L CB -0.498 41.652 42.059 0.152 0.000 0.904 334 L HN 0.276 nan 8.230 nan 0.000 0.435 335 M N -1.033 118.574 119.600 0.011 0.000 2.213 335 M HA -0.175 4.305 4.480 0.000 0.000 0.263 335 M C 2.283 178.542 176.300 -0.067 0.000 1.062 335 M CA 1.502 56.777 55.300 -0.041 0.000 1.105 335 M CB -1.262 31.317 32.600 -0.034 0.000 1.385 335 M HN 0.295 nan 8.290 nan 0.000 0.417 336 L N -0.716 120.476 121.223 -0.053 0.000 2.083 336 L HA -0.211 4.129 4.340 0.000 0.000 0.209 336 L C 2.452 179.283 176.870 -0.066 0.000 1.083 336 L CA 0.813 55.612 54.840 -0.068 0.000 0.752 336 L CB -0.561 41.442 42.059 -0.093 0.000 0.899 336 L HN 0.261 nan 8.230 nan 0.000 0.433 337 M N -0.467 119.109 119.600 -0.040 0.000 2.254 337 M HA -0.171 4.309 4.480 0.000 0.000 0.265 337 M C 2.177 178.443 176.300 -0.056 0.000 1.066 337 M CA 1.459 56.742 55.300 -0.028 0.000 1.123 337 M CB -0.986 31.619 32.600 0.007 0.000 1.388 337 M HN 0.188 nan 8.290 nan 0.000 0.425 338 K N 0.472 120.816 120.400 -0.094 0.000 2.057 338 K HA -0.122 4.198 4.320 0.000 0.000 0.206 338 K C 1.438 177.930 176.600 -0.180 0.000 1.050 338 K CA 1.180 57.343 56.287 -0.207 0.000 0.935 338 K CB 0.166 32.393 32.500 -0.454 0.000 0.715 338 K HN 0.294 nan 8.250 nan 0.000 0.439 339 N N 0.870 119.485 118.700 -0.141 0.000 2.388 339 N HA -0.015 4.725 4.740 0.000 0.000 0.176 339 N C -0.653 174.817 175.510 -0.067 0.000 1.062 339 N CA 0.376 53.361 53.050 -0.109 0.000 0.895 339 N CB 0.386 38.814 38.487 -0.099 0.000 1.018 339 N HN 0.105 nan 8.380 nan 0.000 0.456 340 K N 1.050 121.417 120.400 -0.056 0.000 3.974 340 K HA -0.113 4.207 4.320 0.000 0.000 0.280 340 K C -2.374 174.216 176.600 -0.016 0.000 0.949 340 K CA 0.042 56.312 56.287 -0.029 0.000 0.817 340 K CB -1.409 31.081 32.500 -0.017 0.000 1.535 340 K HN 0.312 nan 8.250 nan 0.000 0.444 341 P HA 0.004 nan 4.420 nan 0.000 0.272 341 P C 0.911 178.221 177.300 0.015 0.000 1.240 341 P CA 0.286 63.386 63.100 -0.001 0.000 0.791 341 P CB 0.810 32.516 31.700 0.009 0.000 0.978 342 A N 1.373 124.193 122.820 -0.000 0.000 1.892 342 A HA -0.188 4.132 4.320 0.000 0.000 0.218 342 A C 1.501 179.039 177.584 -0.077 0.000 1.188 342 A CA 1.920 53.938 52.037 -0.031 0.000 0.631 342 A CB -0.984 17.973 19.000 -0.071 0.000 0.822 342 A HN 0.572 nan 8.150 nan 0.000 0.447 343 D N -1.083 119.268 120.400 -0.083 0.000 2.368 343 D HA 0.199 4.839 4.640 0.000 0.000 0.218 343 D C -0.115 176.311 176.300 0.210 0.000 1.112 343 D CA -0.214 53.698 54.000 -0.146 0.000 0.834 343 D CB 0.133 40.829 40.800 -0.173 0.000 0.953 343 D HN 0.321 nan 8.370 nan 0.000 0.505 344 L N 1.065 122.417 121.223 0.216 0.000 2.367 344 L HA 0.217 4.557 4.340 0.000 0.000 0.275 344 L C 0.528 177.519 176.870 0.202 0.000 1.129 344 L CA 0.258 55.228 54.840 0.216 0.000 0.839 344 L CB 0.629 42.698 42.059 0.016 0.000 1.133 344 L HN -0.152 nan 8.230 nan 0.000 0.453 345 I N 2.113 122.805 120.570 0.204 0.000 4.083 345 I HA 0.253 4.423 4.170 0.000 0.000 0.240 345 I C 0.034 176.221 176.117 0.117 0.000 1.088 345 I CA -0.346 61.045 61.300 0.152 0.000 1.651 345 I CB 0.073 38.164 38.000 0.151 0.000 1.573 345 I HN 0.371 nan 8.210 nan 0.000 0.451 346 K N 2.088 122.569 120.400 0.134 0.000 2.471 346 K HA 0.453 4.773 4.320 0.000 0.000 0.252 346 K C -2.686 174.004 176.600 0.149 0.000 0.938 346 K CA -1.877 54.478 56.287 0.112 0.000 0.796 346 K CB 2.217 34.774 32.500 0.095 0.000 1.161 346 K HN -0.105 nan 8.250 nan 0.000 0.425 347 P HA 0.339 nan 4.420 nan 0.000 0.281 347 P C -0.590 176.826 177.300 0.193 0.000 1.249 347 P CA -0.609 62.624 63.100 0.221 0.000 0.810 347 P CB 1.001 32.874 31.700 0.290 0.000 1.008 348 V N 2.106 122.148 119.914 0.213 0.000 2.735 348 V HA 0.403 4.523 4.120 0.000 0.000 0.310 348 V C -0.267 175.959 176.094 0.221 0.000 1.061 348 V CA -0.766 61.637 62.300 0.170 0.000 0.913 348 V CB 2.552 34.446 31.823 0.118 0.000 1.005 348 V HN 0.217 nan 8.190 nan 0.000 0.428 349 V N 4.738 124.748 119.914 0.159 0.000 2.444 349 V HA 0.566 4.687 4.120 0.000 0.000 0.294 349 V C 0.002 176.159 176.094 0.105 0.000 1.022 349 V CA -0.776 61.611 62.300 0.146 0.000 0.850 349 V CB 1.743 33.586 31.823 0.033 0.000 0.992 349 V HN 0.996 nan 8.190 nan 0.000 0.426 350 R N 5.007 125.570 120.500 0.104 0.000 2.540 350 R HA 0.855 5.195 4.340 0.000 0.000 0.287 350 R C -1.325 175.013 176.300 0.064 0.000 0.980 350 R CA -0.725 55.431 56.100 0.093 0.000 0.966 350 R CB 1.806 32.164 30.300 0.096 0.000 1.106 350 R HN 0.571 nan 8.270 nan 0.000 0.480 351 I N 1.996 122.595 120.570 0.048 0.000 2.447 351 I HA 0.250 4.420 4.170 0.000 0.000 0.287 351 I C -0.798 175.217 176.117 -0.170 0.000 1.023 351 I CA -1.076 60.173 61.300 -0.086 0.000 1.083 351 I CB 1.941 39.870 38.000 -0.118 0.000 1.245 351 I HN 0.633 nan 8.210 nan 0.000 0.434 352 H N 5.008 123.871 119.070 -0.345 0.000 2.467 352 H HA 0.561 5.117 4.556 0.000 0.000 0.331 352 H C -1.466 173.542 175.328 -0.533 0.000 1.120 352 H CA 0.123 55.998 56.048 -0.288 0.000 1.270 352 H CB 0.961 30.646 29.762 -0.129 0.000 1.466 352 H HN 0.292 nan 8.280 nan 0.000 0.504 353 Y N 1.031 121.216 120.300 -0.191 0.000 2.499 353 Y HA 0.157 4.707 4.550 0.000 0.000 0.347 353 Y C 0.924 176.767 175.900 -0.095 0.000 0.987 353 Y CA -0.916 57.132 58.100 -0.087 0.000 1.044 353 Y CB 1.502 39.919 38.460 -0.072 0.000 1.245 353 Y HN 0.616 nan 8.280 nan 0.000 0.461 354 D N 0.505 120.987 120.400 0.136 0.000 2.219 354 D HA -0.126 4.514 4.640 0.000 0.000 0.205 354 D C 0.694 177.033 176.300 0.065 0.000 0.970 354 D CA 1.529 55.581 54.000 0.086 0.000 0.851 354 D CB -0.026 40.821 40.800 0.078 0.000 0.943 354 D HN 0.711 nan 8.370 nan 0.000 0.488 355 D N -0.204 120.238 120.400 0.071 0.000 2.424 355 D HA 0.005 4.645 4.640 0.000 0.000 0.220 355 D C 1.199 177.511 176.300 0.020 0.000 1.150 355 D CA -0.106 53.919 54.000 0.041 0.000 0.831 355 D CB -0.349 40.470 40.800 0.032 0.000 0.981 355 D HN 0.082 nan 8.370 nan 0.000 0.500 356 E N 0.384 120.600 120.200 0.027 0.000 2.147 356 E HA -0.195 4.155 4.350 0.000 0.000 0.199 356 E C 0.428 177.024 176.600 -0.007 0.000 1.005 356 E CA 1.296 57.698 56.400 0.003 0.000 0.810 356 E CB 0.188 29.851 29.700 -0.063 0.000 0.736 356 E HN 0.284 nan 8.360 nan 0.000 0.460 357 D N -1.853 118.546 120.400 -0.001 0.000 2.398 357 D HA 0.015 4.655 4.640 0.000 0.000 0.210 357 D C 1.090 177.392 176.300 0.004 0.000 1.094 357 D CA 0.592 54.594 54.000 0.003 0.000 0.839 357 D CB 0.882 41.686 40.800 0.006 0.000 0.963 357 D HN 0.222 nan 8.370 nan 0.000 0.506 358 T N -2.307 112.258 114.554 0.019 0.000 2.975 358 T HA 0.142 4.492 4.350 0.000 0.000 0.261 358 T C 0.722 175.501 174.700 0.133 0.000 0.984 358 T CA -0.410 61.709 62.100 0.030 0.000 0.911 358 T CB 0.318 69.207 68.868 0.035 0.000 1.127 358 T HN -0.079 nan 8.240 nan 0.000 0.514 359 L N 5.110 126.395 121.223 0.102 0.000 2.578 359 L HA 0.284 4.624 4.340 0.000 0.000 0.279 359 L C 0.024 177.013 176.870 0.198 0.000 1.227 359 L CA 0.629 55.537 54.840 0.112 0.000 0.900 359 L CB -0.250 41.799 42.059 -0.015 0.000 1.144 359 L HN 0.588 nan 8.230 nan 0.000 0.496 360 H N 0.000 119.047 119.070 -0.038 0.000 2.539 360 H HA 0.000 4.556 4.556 0.000 0.000 0.296 360 H CA 0.000 56.028 56.048 -0.033 0.000 1.023 360 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 360 H HN 0.000 nan 8.280 nan 0.000 0.496