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 1o57_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFRRSGRLV DLTNYLLTHP HELIPLTFFS ERYESAKSSI SEDLTIIKQT DATA SEQUENCE FEQQGIGTLL TVPGAAGGVK YIPKMKQAEA EEFVQTLGQS LANPERILPG DATA SEQUENCE GYVYLTDILG KPSVLSKVGK LFASVFAERE IDVVMTVATK GIPLAYAAAS DATA SEQUENCE YLNVPVVIVR KDXXXXXGST VSINYVSGSS NRIQTMSLAK RSMKTGSNVL DATA SEQUENCE IIDDFMKAGG TINGMINLLD EFNANVAGIG VLVEAEGVDE RLVDEYMSLL DATA SEQUENCE TLSTINMKEK SIEIQNGNFL RFFK 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 0.000 176.153 176.300 -0.245 0.000 1.140 1 M CA 0.000 55.186 55.300 -0.190 0.000 0.988 1 M CB 0.000 32.463 32.600 -0.228 0.000 1.302 2 K N 3.624 123.949 120.400 -0.126 0.000 2.401 2 K HA 0.380 4.699 4.320 -0.000 0.000 0.278 2 K C -1.307 175.288 176.600 -0.007 0.000 1.018 2 K CA 0.505 56.759 56.287 -0.054 0.000 0.981 2 K CB 0.685 33.185 32.500 0.001 0.000 0.933 2 K HN 0.558 nan 8.250 nan 0.000 0.477 3 F N 1.819 121.784 119.950 0.026 0.000 2.492 3 F HA 0.365 4.892 4.527 0.000 0.000 0.327 3 F C 1.031 176.791 175.800 -0.067 0.000 1.079 3 F CA -1.231 56.752 58.000 -0.028 0.000 0.967 3 F CB 1.819 40.773 39.000 -0.078 0.000 1.169 3 F HN 0.343 nan 8.300 nan 0.000 0.472 4 R N 0.661 121.248 120.500 0.144 0.000 2.580 4 R HA 0.267 4.606 4.340 -0.000 0.000 0.267 4 R C 1.163 177.429 176.300 -0.056 0.000 1.125 4 R CA -0.632 55.483 56.100 0.024 0.000 1.188 4 R CB 0.481 30.784 30.300 0.005 0.000 1.155 4 R HN 0.565 nan 8.270 nan 0.000 0.586 5 R N 1.045 121.499 120.500 -0.076 0.000 2.133 5 R HA -0.246 4.094 4.340 -0.000 0.000 0.245 5 R C 2.012 178.213 176.300 -0.164 0.000 1.137 5 R CA 2.696 58.724 56.100 -0.120 0.000 0.947 5 R CB -0.699 29.547 30.300 -0.090 0.000 0.865 5 R HN 0.786 nan 8.270 nan 0.000 0.437 6 S N -1.153 114.460 115.700 -0.144 0.000 2.365 6 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 6 S C 2.216 176.665 174.600 -0.252 0.000 1.039 6 S CA 1.214 59.314 58.200 -0.166 0.000 1.033 6 S CB -1.379 61.742 63.200 -0.132 0.000 0.887 6 S HN 0.573 nan 8.310 nan 0.000 0.447 7 G N 1.674 110.266 108.800 -0.346 0.000 2.408 7 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 7 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 7 G C 1.703 176.257 174.900 -0.578 0.000 1.150 7 G CA 0.465 45.171 45.100 -0.655 0.000 0.776 7 G HN 0.532 nan 8.290 nan 0.000 0.542 8 R N -0.285 119.954 120.500 -0.435 0.000 2.075 8 R HA 0.113 4.453 4.340 -0.000 0.000 0.232 8 R C 2.608 178.638 176.300 -0.450 0.000 1.126 8 R CA 0.694 56.418 56.100 -0.628 0.000 0.963 8 R CB -0.482 29.403 30.300 -0.692 0.000 0.858 8 R HN 0.320 nan 8.270 nan 0.000 0.435 9 L N 0.317 121.354 121.223 -0.311 0.000 2.012 9 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 9 L C 2.433 179.199 176.870 -0.174 0.000 1.073 9 L CA 1.174 55.877 54.840 -0.229 0.000 0.748 9 L CB -0.479 41.475 42.059 -0.175 0.000 0.891 9 L HN 0.037 nan 8.230 nan 0.000 0.431 10 V N -0.108 119.702 119.914 -0.173 0.000 2.295 10 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 10 V C 2.128 178.197 176.094 -0.041 0.000 1.049 10 V CA 2.256 64.491 62.300 -0.108 0.000 1.024 10 V CB -0.480 31.260 31.823 -0.139 0.000 0.648 10 V HN 0.494 nan 8.190 nan 0.000 0.447 11 D N -0.312 120.062 120.400 -0.043 0.000 2.117 11 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 11 D C 2.113 178.546 176.300 0.221 0.000 0.982 11 D CA 1.130 55.222 54.000 0.153 0.000 0.828 11 D CB -0.123 40.882 40.800 0.341 0.000 0.967 11 D HN 0.333 nan 8.370 nan 0.000 0.464 12 L N -0.044 121.220 121.223 0.069 0.000 2.042 12 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 12 L C 2.499 179.397 176.870 0.046 0.000 1.076 12 L CA 1.440 56.262 54.840 -0.029 0.000 0.749 12 L CB -0.602 41.277 42.059 -0.300 0.000 0.893 12 L HN 0.162 nan 8.230 nan 0.000 0.432 13 T N -0.922 113.639 114.554 0.012 0.000 2.708 13 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 13 T C 1.638 176.435 174.700 0.162 0.000 1.037 13 T CA 1.801 63.949 62.100 0.080 0.000 1.146 13 T CB -0.329 68.587 68.868 0.080 0.000 0.865 13 T HN 0.330 nan 8.240 nan 0.000 0.435 14 N N 0.123 118.919 118.700 0.159 0.000 2.084 14 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 14 N C 1.648 177.302 175.510 0.241 0.000 1.030 14 N CA 1.314 54.465 53.050 0.168 0.000 0.849 14 N CB -0.415 38.173 38.487 0.169 0.000 1.012 14 N HN 0.456 nan 8.380 nan 0.000 0.423 15 Y N 0.577 121.034 120.300 0.262 0.000 2.181 15 Y HA -0.060 4.490 4.550 -0.000 0.000 0.288 15 Y C 1.935 178.112 175.900 0.463 0.000 1.146 15 Y CA 1.484 59.831 58.100 0.411 0.000 1.164 15 Y CB -0.140 38.604 38.460 0.474 0.000 0.982 15 Y HN 0.106 nan 8.280 nan 0.000 0.515 16 L N -0.727 120.780 121.223 0.474 0.000 2.027 16 L HA -0.253 4.087 4.340 -0.000 0.000 0.206 16 L C 2.333 179.361 176.870 0.263 0.000 1.074 16 L CA 1.208 56.282 54.840 0.390 0.000 0.745 16 L CB -0.684 41.514 42.059 0.232 0.000 0.898 16 L HN 0.253 nan 8.230 nan 0.000 0.433 17 L N -0.380 120.910 121.223 0.111 0.000 2.191 17 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 17 L C 2.442 179.367 176.870 0.092 0.000 1.103 17 L CA 1.723 56.585 54.840 0.037 0.000 0.769 17 L CB -0.767 41.283 42.059 -0.015 0.000 0.908 17 L HN 0.475 nan 8.230 nan 0.000 0.438 18 T N -5.658 108.911 114.554 0.026 0.000 3.086 18 T HA 0.018 4.368 4.350 -0.000 0.000 0.250 18 T C 0.431 174.853 174.700 -0.463 0.000 1.074 18 T CA 0.013 61.996 62.100 -0.195 0.000 0.988 18 T CB -0.194 68.511 68.868 -0.273 0.000 0.988 18 T HN 0.288 nan 8.240 nan 0.000 0.530 19 H N 2.046 121.109 119.070 -0.013 0.000 2.471 19 H HA 0.378 4.934 4.556 -0.000 0.000 0.234 19 H C -2.741 172.686 175.328 0.165 0.000 1.388 19 H CA -1.988 54.062 56.048 0.004 0.000 1.198 19 H CB 0.411 30.111 29.762 -0.103 0.000 1.714 19 H HN 0.305 nan 8.280 nan 0.000 0.536 20 P HA -0.072 nan 4.420 nan 0.000 0.269 20 P C 0.124 177.535 177.300 0.185 0.000 1.215 20 P CA 0.499 63.736 63.100 0.228 0.000 0.780 20 P CB 0.833 32.633 31.700 0.167 0.000 0.898 21 H N -1.879 117.220 119.070 0.049 0.000 2.741 21 H HA -0.186 4.370 4.556 -0.000 0.000 0.305 21 H C 0.067 175.432 175.328 0.063 0.000 1.169 21 H CA 1.336 57.407 56.048 0.039 0.000 1.144 21 H CB -1.128 28.642 29.762 0.013 0.000 1.397 21 H HN 0.622 nan 8.280 nan 0.000 0.409 22 E N 0.503 120.798 120.200 0.158 0.000 2.256 22 E HA 0.376 4.726 4.350 -0.000 0.000 0.268 22 E C -0.540 176.121 176.600 0.101 0.000 0.877 22 E CA -0.742 55.733 56.400 0.125 0.000 0.757 22 E CB 1.506 31.288 29.700 0.137 0.000 1.183 22 E HN 0.191 nan 8.360 nan 0.000 0.418 23 L N 6.812 128.072 121.223 0.062 0.000 2.325 23 L HA 0.352 4.691 4.340 -0.000 0.000 0.284 23 L C -0.823 176.048 176.870 0.002 0.000 1.089 23 L CA -0.198 54.671 54.840 0.048 0.000 0.836 23 L CB 0.221 42.300 42.059 0.034 0.000 1.184 23 L HN 0.638 nan 8.230 nan 0.000 0.444 24 I N 7.450 128.026 120.570 0.010 0.000 2.330 24 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 24 I C -2.062 173.998 176.117 -0.095 0.000 1.001 24 I CA -2.156 59.068 61.300 -0.127 0.000 1.193 24 I CB 1.571 39.456 38.000 -0.192 0.000 1.345 24 I HN 0.432 nan 8.210 nan 0.000 0.461 25 P HA -0.015 nan 4.420 nan 0.000 0.265 25 P C 0.614 177.903 177.300 -0.019 0.000 1.193 25 P CA -0.265 62.811 63.100 -0.040 0.000 0.765 25 P CB 0.684 32.361 31.700 -0.039 0.000 0.823 26 L N 3.334 124.595 121.223 0.063 0.000 2.127 26 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 26 L C 2.150 179.075 176.870 0.093 0.000 1.089 26 L CA 2.137 57.062 54.840 0.142 0.000 0.757 26 L CB -1.412 40.717 42.059 0.117 0.000 0.899 26 L HN 0.388 nan 8.230 nan 0.000 0.434 27 T N -1.176 113.399 114.554 0.034 0.000 2.759 27 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 27 T C 1.633 176.307 174.700 -0.042 0.000 1.042 27 T CA 1.650 63.752 62.100 0.003 0.000 1.140 27 T CB -0.425 68.442 68.868 -0.000 0.000 0.864 27 T HN 0.368 nan 8.240 nan 0.000 0.455 28 F N 0.779 120.580 119.950 -0.247 0.000 2.134 28 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 28 F C 1.679 177.245 175.800 -0.390 0.000 1.097 28 F CA 1.150 58.920 58.000 -0.383 0.000 1.264 28 F CB -0.498 38.150 39.000 -0.588 0.000 1.001 28 F HN 0.196 nan 8.300 nan 0.000 0.479 29 F N 0.399 120.215 119.950 -0.224 0.000 2.163 29 F HA -0.159 4.368 4.527 0.000 0.000 0.297 29 F C 2.849 178.483 175.800 -0.277 0.000 1.094 29 F CA 0.837 58.624 58.000 -0.355 0.000 1.290 29 F CB -0.732 38.270 39.000 0.003 0.000 1.017 29 F HN 0.082 nan 8.300 nan 0.000 0.483 30 S N 0.172 115.907 115.700 0.058 0.000 2.382 30 S HA -0.218 4.252 4.470 -0.000 0.000 0.228 30 S C 1.592 176.146 174.600 -0.076 0.000 1.027 30 S CA 1.463 59.683 58.200 0.033 0.000 0.991 30 S CB -0.645 62.573 63.200 0.031 0.000 0.823 30 S HN 0.487 nan 8.310 nan 0.000 0.469 31 E N 1.062 121.156 120.200 -0.178 0.000 2.158 31 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 31 E C 2.330 178.728 176.600 -0.337 0.000 0.982 31 E CA 0.572 56.840 56.400 -0.220 0.000 0.823 31 E CB -0.173 29.398 29.700 -0.216 0.000 0.766 31 E HN 0.568 nan 8.360 nan 0.000 0.468 32 R N 0.354 120.510 120.500 -0.574 0.000 2.096 32 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 32 R C 1.003 176.941 176.300 -0.604 0.000 1.127 32 R CA 1.360 57.005 56.100 -0.758 0.000 0.968 32 R CB 0.049 29.616 30.300 -1.220 0.000 0.861 32 R HN 0.263 nan 8.270 nan 0.000 0.440 33 Y N -0.098 120.115 120.300 -0.144 0.000 2.507 33 Y HA 0.266 4.816 4.550 0.000 0.000 0.254 33 Y C -0.269 175.569 175.900 -0.104 0.000 1.171 33 Y CA -0.552 57.479 58.100 -0.114 0.000 1.238 33 Y CB 0.659 39.107 38.460 -0.020 0.000 1.148 33 Y HN 0.071 nan 8.280 nan 0.000 0.525 34 E N 0.916 121.103 120.200 -0.022 0.000 2.269 34 E HA -0.187 4.163 4.350 -0.000 0.000 0.223 34 E C -0.554 176.059 176.600 0.021 0.000 1.244 34 E CA 0.471 56.856 56.400 -0.024 0.000 0.713 34 E CB -1.166 28.505 29.700 -0.048 0.000 1.178 34 E HN 0.239 nan 8.360 nan 0.000 0.370 35 S N -0.566 115.169 115.700 0.059 0.000 2.638 35 S HA 0.700 5.170 4.470 -0.000 0.000 0.302 35 S C -0.006 174.623 174.600 0.048 0.000 1.096 35 S CA -0.391 57.847 58.200 0.063 0.000 0.953 35 S CB 1.920 65.180 63.200 0.100 0.000 1.107 35 S HN 0.416 nan 8.310 nan 0.000 0.503 36 A N 1.699 124.540 122.820 0.035 0.000 2.462 36 A HA 0.289 4.609 4.320 -0.000 0.000 0.243 36 A C 1.284 178.893 177.584 0.042 0.000 1.076 36 A CA -0.194 51.860 52.037 0.029 0.000 0.773 36 A CB 0.130 19.142 19.000 0.019 0.000 1.010 36 A HN 0.776 nan 8.150 nan 0.000 0.493 37 K N 1.516 121.940 120.400 0.041 0.000 2.074 37 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 37 K C 2.270 178.897 176.600 0.045 0.000 1.048 37 K CA 1.968 58.287 56.287 0.053 0.000 0.926 37 K CB -0.769 31.757 32.500 0.043 0.000 0.713 37 K HN 0.906 nan 8.250 nan 0.000 0.444 38 S N 0.713 116.431 115.700 0.029 0.000 2.399 38 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 38 S C 2.210 176.817 174.600 0.013 0.000 1.022 38 S CA 1.489 59.700 58.200 0.020 0.000 0.983 38 S CB -0.270 62.937 63.200 0.013 0.000 0.803 38 S HN 0.138 nan 8.310 nan 0.000 0.480 39 S N 1.904 117.612 115.700 0.014 0.000 2.371 39 S HA 0.105 4.574 4.470 -0.000 0.000 0.224 39 S C 1.831 176.426 174.600 -0.009 0.000 1.029 39 S CA 0.910 59.109 58.200 -0.002 0.000 0.978 39 S CB -0.386 62.814 63.200 -0.000 0.000 0.833 39 S HN 0.377 nan 8.310 nan 0.000 0.466 40 I N 2.195 122.778 120.570 0.022 0.000 2.127 40 I HA -0.143 4.027 4.170 -0.000 0.000 0.241 40 I C 2.417 178.535 176.117 0.000 0.000 1.075 40 I CA 1.292 62.607 61.300 0.025 0.000 1.334 40 I CB -1.774 36.297 38.000 0.118 0.000 1.040 40 I HN 0.203 nan 8.210 nan 0.000 0.405 41 S N 0.350 116.064 115.700 0.024 0.000 2.374 41 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 41 S C 1.905 176.497 174.600 -0.014 0.000 1.037 41 S CA 1.510 59.719 58.200 0.015 0.000 1.024 41 S CB -0.294 62.920 63.200 0.024 0.000 0.861 41 S HN 0.481 nan 8.310 nan 0.000 0.456 42 E N 0.667 120.855 120.200 -0.020 0.000 2.077 42 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 42 E C 1.685 178.249 176.600 -0.061 0.000 0.989 42 E CA 1.263 57.642 56.400 -0.034 0.000 0.800 42 E CB -0.100 29.581 29.700 -0.031 0.000 0.746 42 E HN 0.433 nan 8.360 nan 0.000 0.452 43 D N 0.616 120.968 120.400 -0.081 0.000 2.117 43 D HA -0.161 4.478 4.640 -0.000 0.000 0.197 43 D C 2.089 178.303 176.300 -0.144 0.000 0.987 43 D CA 0.867 54.792 54.000 -0.126 0.000 0.829 43 D CB -0.243 40.454 40.800 -0.173 0.000 0.961 43 D HN 0.204 nan 8.370 nan 0.000 0.460 44 L N 0.698 121.848 121.223 -0.121 0.000 2.083 44 L HA -0.143 4.196 4.340 -0.000 0.000 0.209 44 L C 2.528 179.330 176.870 -0.113 0.000 1.083 44 L CA 1.062 55.825 54.840 -0.127 0.000 0.752 44 L CB -0.683 41.342 42.059 -0.058 0.000 0.899 44 L HN 0.013 nan 8.230 nan 0.000 0.433 45 T N 0.168 114.678 114.554 -0.074 0.000 2.746 45 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 45 T C 1.919 176.575 174.700 -0.073 0.000 1.039 45 T CA 1.275 63.342 62.100 -0.055 0.000 1.142 45 T CB -0.152 68.696 68.868 -0.034 0.000 0.866 45 T HN 0.193 nan 8.240 nan 0.000 0.444 46 I N 0.453 120.969 120.570 -0.091 0.000 2.179 46 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 46 I C 2.199 178.237 176.117 -0.132 0.000 1.088 46 I CA 1.290 62.534 61.300 -0.092 0.000 1.357 46 I CB -0.328 37.615 38.000 -0.095 0.000 1.051 46 I HN 0.216 nan 8.210 nan 0.000 0.409 47 I N 0.618 121.055 120.570 -0.223 0.000 2.179 47 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 47 I C 2.645 178.519 176.117 -0.406 0.000 1.088 47 I CA 1.377 62.429 61.300 -0.414 0.000 1.357 47 I CB -0.425 37.212 38.000 -0.605 0.000 1.051 47 I HN 0.201 nan 8.210 nan 0.000 0.409 48 K N 0.637 120.887 120.400 -0.249 0.000 2.044 48 K HA -0.292 4.028 4.320 -0.000 0.000 0.210 48 K C 2.328 178.932 176.600 0.007 0.000 1.049 48 K CA 1.687 57.921 56.287 -0.089 0.000 0.927 48 K CB -0.176 32.304 32.500 -0.033 0.000 0.713 48 K HN 0.208 nan 8.250 nan 0.000 0.443 49 Q N 0.279 120.072 119.800 -0.012 0.000 2.079 49 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 49 Q C 1.774 177.809 176.000 0.058 0.000 0.974 49 Q CA 2.096 57.913 55.803 0.024 0.000 0.840 49 Q CB -0.227 28.513 28.738 0.003 0.000 0.898 49 Q HN 0.397 nan 8.270 nan 0.000 0.430 50 T N 0.785 115.371 114.554 0.053 0.000 2.812 50 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 50 T C 1.534 176.387 174.700 0.255 0.000 1.042 50 T CA 0.840 63.010 62.100 0.116 0.000 1.140 50 T CB -0.300 68.628 68.868 0.100 0.000 0.870 50 T HN 0.142 nan 8.240 nan 0.000 0.445 51 F N 1.951 121.906 119.950 0.008 0.000 2.126 51 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 51 F C 2.383 178.214 175.800 0.052 0.000 1.096 51 F CA 0.701 58.719 58.000 0.030 0.000 1.255 51 F CB -0.851 38.176 39.000 0.045 0.000 0.997 51 F HN 0.294 nan 8.300 nan 0.000 0.479 52 E N -0.574 119.769 120.200 0.239 0.000 2.072 52 E HA -0.249 4.100 4.350 -0.000 0.000 0.191 52 E C 2.179 178.841 176.600 0.104 0.000 0.985 52 E CA 1.114 57.601 56.400 0.146 0.000 0.801 52 E CB -0.329 29.439 29.700 0.113 0.000 0.750 52 E HN 0.451 nan 8.360 nan 0.000 0.452 53 Q N 0.438 120.295 119.800 0.096 0.000 2.124 53 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 53 Q C 1.767 177.803 176.000 0.060 0.000 0.977 53 Q CA 1.087 56.931 55.803 0.068 0.000 0.850 53 Q CB 0.245 29.018 28.738 0.059 0.000 0.901 53 Q HN 0.151 nan 8.270 nan 0.000 0.429 54 Q N -0.977 118.866 119.800 0.071 0.000 2.403 54 Q HA 0.091 4.431 4.340 -0.000 0.000 0.203 54 Q C 0.756 176.769 176.000 0.021 0.000 0.932 54 Q CA 0.838 56.666 55.803 0.042 0.000 0.945 54 Q CB 0.890 29.652 28.738 0.041 0.000 1.045 54 Q HN 0.610 nan 8.270 nan 0.000 0.511 55 G N 1.267 110.090 108.800 0.037 0.000 2.160 55 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 55 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 55 G C 0.741 175.636 174.900 -0.009 0.000 1.022 55 G CA 0.523 45.638 45.100 0.025 0.000 0.741 55 G HN 0.417 nan 8.290 nan 0.000 0.508 56 I N -0.128 120.420 120.570 -0.036 0.000 2.494 56 I HA 0.430 4.600 4.170 -0.000 0.000 0.250 56 I C 1.743 177.862 176.117 0.004 0.000 1.112 56 I CA 1.597 62.810 61.300 -0.145 0.000 1.438 56 I CB 0.125 37.809 38.000 -0.527 0.000 1.111 56 I HN 0.703 nan 8.210 nan 0.000 0.431 57 G N -0.539 108.338 108.800 0.128 0.000 2.333 57 G HA2 0.172 4.132 3.960 -0.000 0.000 0.288 57 G HA3 0.172 4.132 3.960 -0.000 0.000 0.288 57 G C -1.156 173.931 174.900 0.311 0.000 1.286 57 G CA -0.656 44.582 45.100 0.230 0.000 0.865 57 G HN -0.120 nan 8.290 nan 0.000 0.506 58 T N 0.218 114.925 114.554 0.255 0.000 2.888 58 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 58 T C -0.963 173.915 174.700 0.296 0.000 1.017 58 T CA -0.321 61.910 62.100 0.217 0.000 1.022 58 T CB 1.808 70.730 68.868 0.090 0.000 1.013 58 T HN 0.466 nan 8.240 nan 0.000 0.465 59 L N 3.241 124.602 121.223 0.230 0.000 2.298 59 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 59 L C -0.960 175.979 176.870 0.114 0.000 1.013 59 L CA -0.393 54.564 54.840 0.194 0.000 0.824 59 L CB 0.881 42.998 42.059 0.096 0.000 1.221 59 L HN 0.553 nan 8.230 nan 0.000 0.418 60 L N 3.838 125.122 121.223 0.101 0.000 2.282 60 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 60 L C -0.018 176.897 176.870 0.075 0.000 1.033 60 L CA -0.319 54.563 54.840 0.071 0.000 0.807 60 L CB 1.592 43.683 42.059 0.053 0.000 1.209 60 L HN 0.516 nan 8.230 nan 0.000 0.423 61 T N 2.487 117.078 114.554 0.062 0.000 2.823 61 T HA 0.466 4.816 4.350 -0.000 0.000 0.279 61 T C -0.342 174.389 174.700 0.052 0.000 0.998 61 T CA -0.378 61.760 62.100 0.063 0.000 0.994 61 T CB 2.145 71.045 68.868 0.053 0.000 0.960 61 T HN 0.163 nan 8.240 nan 0.000 0.448 62 V N 6.921 126.867 119.914 0.054 0.000 2.357 62 V HA 0.376 4.496 4.120 -0.000 0.000 0.284 62 V C -1.818 174.302 176.094 0.043 0.000 1.018 62 V CA -1.861 60.465 62.300 0.044 0.000 0.841 62 V CB 1.348 33.196 31.823 0.042 0.000 0.991 62 V HN 0.727 nan 8.190 nan 0.000 0.437 63 P HA 0.404 nan 4.420 nan 0.000 0.274 63 P C 0.227 177.545 177.300 0.030 0.000 1.260 63 P CA 0.575 63.695 63.100 0.032 0.000 0.793 63 P CB 0.809 32.525 31.700 0.027 0.000 1.048 64 G N -1.296 107.521 108.800 0.027 0.000 2.690 64 G HA2 0.066 4.026 3.960 -0.000 0.000 0.686 64 G HA3 0.066 4.026 3.960 -0.000 0.000 0.686 64 G C 0.757 175.673 174.900 0.027 0.000 1.277 64 G CA -0.111 45.003 45.100 0.024 0.000 0.799 64 G HN 0.519 nan 8.290 nan 0.000 0.613 65 A N 0.107 122.941 122.820 0.022 0.000 2.019 65 A HA 0.352 4.672 4.320 -0.000 0.000 0.219 65 A C 2.575 180.172 177.584 0.022 0.000 1.164 65 A CA 2.748 54.798 52.037 0.022 0.000 0.644 65 A CB -0.364 18.646 19.000 0.016 0.000 0.805 65 A HN 2.457 nan 8.150 nan 0.000 0.449 66 A N -0.599 122.233 122.820 0.020 0.000 2.345 66 A HA 0.513 4.833 4.320 -0.000 0.000 0.225 66 A C 1.313 178.910 177.584 0.022 0.000 1.243 66 A CA 0.573 52.620 52.037 0.017 0.000 0.875 66 A CB -0.739 18.269 19.000 0.013 0.000 0.929 66 A HN 0.630 nan 8.150 nan 0.000 0.502 67 G N -1.034 107.785 108.800 0.030 0.000 2.570 67 G HA2 0.511 4.470 3.960 -0.000 0.000 0.276 67 G HA3 0.511 4.470 3.960 -0.000 0.000 0.276 67 G C 0.299 175.228 174.900 0.048 0.000 1.346 67 G CA 0.174 45.297 45.100 0.038 0.000 1.034 67 G HN 1.063 nan 8.290 nan 0.000 0.512 68 G N -3.003 105.835 108.800 0.062 0.000 2.489 68 G HA2 0.577 4.537 3.960 -0.000 0.000 0.305 68 G HA3 0.577 4.537 3.960 -0.000 0.000 0.305 68 G C -1.857 173.108 174.900 0.108 0.000 1.311 68 G CA 0.276 45.425 45.100 0.081 0.000 0.813 68 G HN 1.449 nan 8.290 nan 0.000 0.480 69 V N -0.500 119.502 119.914 0.146 0.000 3.007 69 V HA 0.900 5.020 4.120 -0.000 0.000 0.311 69 V C -1.269 174.929 176.094 0.174 0.000 1.120 69 V CA -0.892 61.508 62.300 0.166 0.000 0.980 69 V CB 2.071 34.026 31.823 0.221 0.000 1.033 69 V HN 0.929 nan 8.190 nan 0.000 0.429 70 K N 4.209 124.703 120.400 0.156 0.000 2.507 70 K HA 0.430 4.750 4.320 -0.000 0.000 0.251 70 K C -2.122 174.587 176.600 0.182 0.000 0.943 70 K CA -0.653 55.722 56.287 0.147 0.000 0.794 70 K CB 1.799 34.343 32.500 0.073 0.000 1.188 70 K HN 0.757 nan 8.250 nan 0.000 0.428 71 Y N 5.966 126.321 120.300 0.092 0.000 2.313 71 Y HA 0.396 4.946 4.550 -0.000 0.000 0.332 71 Y C -0.938 174.932 175.900 -0.051 0.000 1.071 71 Y CA -1.056 57.111 58.100 0.112 0.000 1.169 71 Y CB 0.742 39.347 38.460 0.242 0.000 1.192 71 Y HN 0.350 nan 8.280 nan 0.000 0.487 72 I N 9.180 129.450 120.570 -0.501 0.000 2.382 72 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 72 I C -2.645 173.061 176.117 -0.685 0.000 1.007 72 I CA -2.602 58.280 61.300 -0.696 0.000 1.142 72 I CB 1.271 39.071 38.000 -0.332 0.000 1.289 72 I HN 0.515 nan 8.210 nan 0.000 0.453 73 P HA 0.198 nan 4.420 nan 0.000 0.267 73 P C -0.532 176.670 177.300 -0.164 0.000 1.205 73 P CA 0.031 62.916 63.100 -0.357 0.000 0.765 73 P CB 0.739 32.375 31.700 -0.105 0.000 0.828 74 K N 2.642 122.990 120.400 -0.088 0.000 2.523 74 K HA 0.486 4.805 4.320 -0.000 0.000 0.257 74 K C -0.934 175.642 176.600 -0.041 0.000 0.932 74 K CA -0.639 55.609 56.287 -0.065 0.000 0.812 74 K CB 2.721 35.207 32.500 -0.024 0.000 1.326 74 K HN 0.471 nan 8.250 nan 0.000 0.433 75 M N 2.099 121.687 119.600 -0.021 0.000 2.294 75 M HA 0.332 4.812 4.480 -0.000 0.000 0.335 75 M C -0.651 175.755 176.300 0.176 0.000 1.079 75 M CA -0.513 54.808 55.300 0.035 0.000 0.982 75 M CB 1.186 33.792 32.600 0.009 0.000 1.651 75 M HN 0.316 nan 8.290 nan 0.000 0.437 76 K N 2.604 123.085 120.400 0.134 0.000 2.295 76 K HA 0.012 4.332 4.320 -0.000 0.000 0.270 76 K C 0.675 177.389 176.600 0.190 0.000 1.011 76 K CA -0.107 56.282 56.287 0.171 0.000 0.953 76 K CB 0.849 33.403 32.500 0.090 0.000 0.956 76 K HN 0.731 nan 8.250 nan 0.000 0.477 77 Q N 2.341 122.257 119.800 0.194 0.000 2.112 77 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 77 Q C 1.803 177.731 176.000 -0.120 0.000 0.987 77 Q CA 2.072 57.777 55.803 -0.163 0.000 0.858 77 Q CB -0.084 28.581 28.738 -0.123 0.000 0.905 77 Q HN 0.809 nan 8.270 nan 0.000 0.420 78 A N 0.959 123.765 122.820 -0.024 0.000 1.908 78 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 78 A C 1.906 179.489 177.584 -0.002 0.000 1.181 78 A CA 1.828 53.857 52.037 -0.013 0.000 0.627 78 A CB -0.766 18.238 19.000 0.006 0.000 0.818 78 A HN 0.681 nan 8.150 nan 0.000 0.445 79 E N -0.275 119.931 120.200 0.010 0.000 2.107 79 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 79 E C 2.102 178.719 176.600 0.027 0.000 0.982 79 E CA 0.874 57.285 56.400 0.019 0.000 0.809 79 E CB -0.256 29.448 29.700 0.006 0.000 0.756 79 E HN 0.521 nan 8.360 nan 0.000 0.459 80 A N 1.414 124.229 122.820 -0.008 0.000 1.877 80 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 80 A C 1.970 179.534 177.584 -0.034 0.000 1.186 80 A CA 1.709 53.720 52.037 -0.043 0.000 0.620 80 A CB -0.556 18.369 19.000 -0.126 0.000 0.822 80 A HN 0.341 nan 8.150 nan 0.000 0.443 81 E N -0.782 119.437 120.200 0.031 0.000 2.077 81 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 81 E C 2.116 178.744 176.600 0.047 0.000 0.989 81 E CA 1.280 57.751 56.400 0.119 0.000 0.800 81 E CB -0.164 29.574 29.700 0.062 0.000 0.746 81 E HN 0.802 nan 8.360 nan 0.000 0.452 82 E N 0.245 120.464 120.200 0.032 0.000 2.051 82 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 82 E C 1.947 178.557 176.600 0.016 0.000 0.991 82 E CA 0.795 57.209 56.400 0.023 0.000 0.799 82 E CB -0.121 29.599 29.700 0.033 0.000 0.748 82 E HN 0.171 nan 8.360 nan 0.000 0.449 83 F N 1.037 120.933 119.950 -0.090 0.000 2.102 83 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 83 F C 2.022 177.742 175.800 -0.132 0.000 1.105 83 F CA 1.309 59.242 58.000 -0.112 0.000 1.239 83 F CB -0.546 38.368 39.000 -0.144 0.000 0.991 83 F HN -0.131 nan 8.300 nan 0.000 0.474 84 V N 0.803 120.478 119.914 -0.398 0.000 2.343 84 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 84 V C 2.486 178.400 176.094 -0.301 0.000 1.051 84 V CA 2.285 64.298 62.300 -0.479 0.000 1.036 84 V CB -0.933 30.636 31.823 -0.424 0.000 0.654 84 V HN 0.532 nan 8.190 nan 0.000 0.451 85 Q N -0.271 119.434 119.800 -0.157 0.000 2.020 85 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 85 Q C 2.279 178.196 176.000 -0.139 0.000 0.982 85 Q CA 2.506 58.252 55.803 -0.095 0.000 0.838 85 Q CB -0.309 28.405 28.738 -0.041 0.000 0.899 85 Q HN 0.615 nan 8.270 nan 0.000 0.423 86 T N 1.587 116.040 114.554 -0.168 0.000 2.665 86 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 86 T C 1.691 176.264 174.700 -0.212 0.000 1.035 86 T CA 1.436 63.442 62.100 -0.157 0.000 1.151 86 T CB -0.354 68.437 68.868 -0.129 0.000 0.862 86 T HN 0.285 nan 8.240 nan 0.000 0.438 87 L N 1.170 122.161 121.223 -0.387 0.000 2.093 87 L HA 0.147 4.487 4.340 -0.000 0.000 0.208 87 L C 2.505 179.248 176.870 -0.212 0.000 1.085 87 L CA 1.977 56.593 54.840 -0.374 0.000 0.755 87 L CB -1.161 40.492 42.059 -0.676 0.000 0.904 87 L HN 0.269 nan 8.230 nan 0.000 0.435 88 G N -1.316 107.372 108.800 -0.186 0.000 2.421 88 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 88 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 88 G C 1.430 176.291 174.900 -0.065 0.000 1.171 88 G CA 0.749 45.791 45.100 -0.096 0.000 0.775 88 G HN 0.539 nan 8.290 nan 0.000 0.543 89 Q N 0.204 119.963 119.800 -0.068 0.000 2.096 89 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 89 Q C 2.808 178.785 176.000 -0.037 0.000 0.982 89 Q CA 1.566 57.343 55.803 -0.044 0.000 0.850 89 Q CB -0.286 28.426 28.738 -0.043 0.000 0.901 89 Q HN 0.502 nan 8.270 nan 0.000 0.422 90 S N 0.222 115.891 115.700 -0.052 0.000 2.399 90 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 90 S C 1.777 176.365 174.600 -0.020 0.000 1.022 90 S CA 0.789 58.967 58.200 -0.035 0.000 0.983 90 S CB -0.020 63.151 63.200 -0.048 0.000 0.803 90 S HN 0.309 nan 8.310 nan 0.000 0.480 91 L N 0.768 121.974 121.223 -0.029 0.000 2.270 91 L HA 0.256 4.596 4.340 -0.000 0.000 0.210 91 L C 1.932 178.801 176.870 -0.001 0.000 1.104 91 L CA 0.604 55.437 54.840 -0.012 0.000 0.804 91 L CB -0.462 41.583 42.059 -0.023 0.000 0.937 91 L HN 0.325 nan 8.230 nan 0.000 0.450 92 A N 1.007 123.823 122.820 -0.006 0.000 2.711 92 A HA 0.000 4.320 4.320 -0.000 0.000 0.242 92 A C 0.187 177.773 177.584 0.003 0.000 1.607 92 A CA 0.140 52.177 52.037 0.000 0.000 1.370 92 A CB -1.212 17.787 19.000 -0.002 0.000 0.934 92 A HN 0.395 nan 8.150 nan 0.000 0.628 93 N N -0.059 118.646 118.700 0.008 0.000 2.443 93 N HA 0.415 5.155 4.740 -0.000 0.000 0.269 93 N C -2.261 173.255 175.510 0.010 0.000 0.985 93 N CA -2.249 50.806 53.050 0.008 0.000 0.921 93 N CB 1.770 40.264 38.487 0.011 0.000 1.195 93 N HN -0.138 nan 8.380 nan 0.000 0.492 94 P HA -0.171 nan 4.420 nan 0.000 0.218 94 P C 0.194 177.494 177.300 -0.001 0.000 1.146 94 P CA 1.365 64.468 63.100 0.005 0.000 0.820 94 P CB 0.247 31.948 31.700 0.001 0.000 0.778 95 E N -1.045 119.150 120.200 -0.007 0.000 2.409 95 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 95 E C 1.752 178.334 176.600 -0.030 0.000 1.024 95 E CA 0.475 56.858 56.400 -0.027 0.000 0.861 95 E CB -0.223 29.456 29.700 -0.036 0.000 0.788 95 E HN 0.332 nan 8.360 nan 0.000 0.521 96 R N 0.230 120.740 120.500 0.016 0.000 2.280 96 R HA 0.167 4.507 4.340 -0.000 0.000 0.195 96 R C 0.554 176.894 176.300 0.066 0.000 0.935 96 R CA -0.133 56.012 56.100 0.074 0.000 1.033 96 R CB 0.263 30.626 30.300 0.104 0.000 0.964 96 R HN 0.090 nan 8.270 nan 0.000 0.489 97 I N 2.457 123.047 120.570 0.033 0.000 2.821 97 I HA -0.155 4.015 4.170 -0.000 0.000 0.294 97 I C -0.229 175.915 176.117 0.045 0.000 1.210 97 I CA 0.406 61.727 61.300 0.035 0.000 1.430 97 I CB 0.178 38.192 38.000 0.024 0.000 1.356 97 I HN -0.058 nan 8.210 nan 0.000 0.563 98 L N 9.441 130.707 121.223 0.072 0.000 2.341 98 L HA 0.579 4.919 4.340 -0.000 0.000 0.267 98 L C -2.302 174.628 176.870 0.099 0.000 1.009 98 L CA -2.105 52.784 54.840 0.083 0.000 0.819 98 L CB 1.486 43.614 42.059 0.115 0.000 1.323 98 L HN 0.269 nan 8.230 nan 0.000 0.425 99 P HA 0.262 nan 4.420 nan 0.000 0.265 99 P C 0.460 177.834 177.300 0.123 0.000 1.193 99 P CA 0.908 64.046 63.100 0.063 0.000 0.765 99 P CB 0.568 32.278 31.700 0.017 0.000 0.823 100 G N 2.329 111.226 108.800 0.163 0.000 2.194 100 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.236 100 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.236 100 G C 0.724 175.848 174.900 0.374 0.000 0.987 100 G CA 0.175 45.441 45.100 0.277 0.000 0.635 100 G HN 1.088 nan 8.290 nan 0.000 0.520 101 G N -1.729 107.239 108.800 0.281 0.000 2.131 101 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.201 101 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.201 101 G C 0.091 175.014 174.900 0.039 0.000 1.000 101 G CA 0.522 45.706 45.100 0.140 0.000 0.680 101 G HN 1.254 nan 8.290 nan 0.000 0.514 102 Y N -0.991 119.302 120.300 -0.011 0.000 2.488 102 Y HA 0.686 5.236 4.550 -0.000 0.000 0.325 102 Y C 0.752 176.546 175.900 -0.176 0.000 1.204 102 Y CA -1.128 56.871 58.100 -0.168 0.000 1.229 102 Y CB 1.781 40.164 38.460 -0.128 0.000 1.274 102 Y HN 0.109 nan 8.280 nan 0.000 0.493 103 V N 1.186 120.996 119.914 -0.172 0.000 2.628 103 V HA 0.188 4.308 4.120 -0.000 0.000 0.306 103 V C -1.191 174.891 176.094 -0.020 0.000 1.045 103 V CA -1.332 60.917 62.300 -0.085 0.000 0.905 103 V CB 1.568 33.303 31.823 -0.146 0.000 0.997 103 V HN 0.605 nan 8.190 nan 0.000 0.436 104 Y N 3.878 124.145 120.300 -0.057 0.000 2.480 104 Y HA 0.384 4.934 4.550 -0.000 0.000 0.341 104 Y C 0.618 176.496 175.900 -0.037 0.000 1.031 104 Y CA 0.018 58.096 58.100 -0.038 0.000 1.295 104 Y CB 0.643 39.089 38.460 -0.023 0.000 1.162 104 Y HN 0.586 nan 8.280 nan 0.000 0.523 105 L N 3.583 124.511 121.223 -0.491 0.000 2.781 105 L HA 0.015 4.355 4.340 -0.000 0.000 0.245 105 L C 1.834 178.437 176.870 -0.444 0.000 1.118 105 L CA 0.359 54.992 54.840 -0.345 0.000 0.918 105 L CB 0.063 42.011 42.059 -0.187 0.000 1.246 105 L HN 0.615 nan 8.230 nan 0.000 0.526 106 T N 0.614 114.698 114.554 -0.784 0.000 2.653 106 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 106 T C 1.478 176.039 174.700 -0.232 0.000 1.037 106 T CA 2.179 63.983 62.100 -0.493 0.000 1.159 106 T CB -0.391 68.156 68.868 -0.534 0.000 0.859 106 T HN 0.558 nan 8.240 nan 0.000 0.449 107 D N 1.320 121.618 120.400 -0.171 0.000 2.084 107 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 107 D C 2.041 178.334 176.300 -0.013 0.000 0.985 107 D CA 0.944 54.946 54.000 0.005 0.000 0.826 107 D CB -0.701 40.170 40.800 0.118 0.000 0.978 107 D HN 0.324 nan 8.370 nan 0.000 0.456 108 I N 0.919 121.471 120.570 -0.030 0.000 2.264 108 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 108 I C 2.515 178.631 176.117 -0.002 0.000 1.111 108 I CA 0.802 62.097 61.300 -0.008 0.000 1.382 108 I CB -0.422 37.569 38.000 -0.015 0.000 1.060 108 I HN 0.030 nan 8.210 nan 0.000 0.418 109 L N -0.349 120.856 121.223 -0.030 0.000 2.552 109 L HA 0.022 4.362 4.340 -0.000 0.000 0.227 109 L C 2.150 179.020 176.870 0.000 0.000 1.146 109 L CA 0.666 55.502 54.840 -0.007 0.000 0.858 109 L CB -0.765 41.280 42.059 -0.024 0.000 0.969 109 L HN 0.336 nan 8.230 nan 0.000 0.451 110 G N -0.328 108.468 108.800 -0.006 0.000 2.939 110 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.210 110 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.210 110 G C 0.623 175.531 174.900 0.012 0.000 1.160 110 G CA -0.236 44.865 45.100 0.002 0.000 0.770 110 G HN 0.200 nan 8.290 nan 0.000 0.543 111 K N 1.199 121.611 120.400 0.020 0.000 2.268 111 K HA 0.241 4.561 4.320 -0.000 0.000 0.276 111 K C -1.933 174.685 176.600 0.030 0.000 1.080 111 K CA -1.702 54.600 56.287 0.026 0.000 0.910 111 K CB 2.149 34.669 32.500 0.033 0.000 1.163 111 K HN -0.125 nan 8.250 nan 0.000 0.465 112 P HA -0.269 nan 4.420 nan 0.000 0.217 112 P C 1.345 178.661 177.300 0.026 0.000 1.148 112 P CA 1.320 64.433 63.100 0.023 0.000 0.828 112 P CB 0.256 31.961 31.700 0.009 0.000 0.783 113 S N -1.523 114.192 115.700 0.025 0.000 2.368 113 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 113 S C 1.979 176.594 174.600 0.024 0.000 1.030 113 S CA 1.557 59.770 58.200 0.022 0.000 0.999 113 S CB -1.630 61.586 63.200 0.027 0.000 0.844 113 S HN -0.027 nan 8.310 nan 0.000 0.459 114 V N 2.196 122.147 119.914 0.061 0.000 2.323 114 V HA -0.036 4.084 4.120 -0.000 0.000 0.244 114 V C 2.590 178.721 176.094 0.062 0.000 1.041 114 V CA 1.617 63.989 62.300 0.120 0.000 1.025 114 V CB -0.857 31.052 31.823 0.144 0.000 0.656 114 V HN 0.456 nan 8.190 nan 0.000 0.451 115 L N -0.262 120.994 121.223 0.055 0.000 2.127 115 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 115 L C 2.662 179.560 176.870 0.047 0.000 1.089 115 L CA 1.618 56.492 54.840 0.057 0.000 0.757 115 L CB -0.565 41.537 42.059 0.072 0.000 0.899 115 L HN 0.331 nan 8.230 nan 0.000 0.434 116 S N -0.627 115.095 115.700 0.036 0.000 2.368 116 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 116 S C 2.078 176.647 174.600 -0.051 0.000 1.029 116 S CA 1.082 59.342 58.200 0.100 0.000 0.988 116 S CB 0.069 63.314 63.200 0.074 0.000 0.838 116 S HN 0.247 nan 8.310 nan 0.000 0.462 117 K N 0.990 121.220 120.400 -0.284 0.000 2.025 117 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 117 K C 2.127 178.327 176.600 -0.668 0.000 1.049 117 K CA 0.942 56.822 56.287 -0.678 0.000 0.933 117 K CB -1.122 30.541 32.500 -1.395 0.000 0.714 117 K HN 0.299 nan 8.250 nan 0.000 0.438 118 V N 0.820 120.472 119.914 -0.436 0.000 2.295 118 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 118 V C 2.456 178.308 176.094 -0.404 0.000 1.049 118 V CA 2.226 64.303 62.300 -0.371 0.000 1.024 118 V CB -1.110 30.617 31.823 -0.161 0.000 0.648 118 V HN 0.422 nan 8.190 nan 0.000 0.447 119 G N -0.639 108.089 108.800 -0.120 0.000 2.440 119 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 119 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 119 G C 1.661 176.472 174.900 -0.148 0.000 1.154 119 G CA 1.091 46.245 45.100 0.091 0.000 0.767 119 G HN 0.490 nan 8.290 nan 0.000 0.552 120 K N -0.432 119.609 120.400 -0.599 0.000 2.097 120 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 120 K C 2.373 178.700 176.600 -0.454 0.000 1.050 120 K CA 0.745 56.430 56.287 -1.003 0.000 0.938 120 K CB -0.192 31.673 32.500 -1.057 0.000 0.718 120 K HN 0.250 nan 8.250 nan 0.000 0.442 121 L N 0.844 121.841 121.223 -0.377 0.000 2.056 121 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 121 L C 1.771 178.568 176.870 -0.122 0.000 1.078 121 L CA 1.635 56.330 54.840 -0.242 0.000 0.749 121 L CB -0.631 41.246 42.059 -0.303 0.000 0.901 121 L HN 0.189 nan 8.230 nan 0.000 0.433 122 F N -0.531 119.377 119.950 -0.070 0.000 2.134 122 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 122 F C 2.484 178.320 175.800 0.060 0.000 1.097 122 F CA 0.707 58.730 58.000 0.039 0.000 1.264 122 F CB -0.535 38.545 39.000 0.134 0.000 1.001 122 F HN 0.227 nan 8.300 nan 0.000 0.479 123 A N -0.876 122.053 122.820 0.180 0.000 1.933 123 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 123 A C 2.239 179.846 177.584 0.038 0.000 1.175 123 A CA 1.985 54.091 52.037 0.116 0.000 0.628 123 A CB -1.073 17.971 19.000 0.074 0.000 0.814 123 A HN 0.338 nan 8.150 nan 0.000 0.444 124 S N -0.671 114.985 115.700 -0.074 0.000 2.348 124 S HA -0.138 4.332 4.470 -0.000 0.000 0.221 124 S C 1.939 176.422 174.600 -0.195 0.000 1.033 124 S CA 1.662 59.788 58.200 -0.123 0.000 1.010 124 S CB -0.522 62.587 63.200 -0.151 0.000 0.891 124 S HN 0.309 nan 8.310 nan 0.000 0.442 125 V N 0.760 120.489 119.914 -0.308 0.000 2.332 125 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 125 V C 1.569 177.350 176.094 -0.523 0.000 1.055 125 V CA 1.705 63.680 62.300 -0.542 0.000 1.038 125 V CB -0.767 30.587 31.823 -0.782 0.000 0.651 125 V HN 0.544 nan 8.190 nan 0.000 0.450 126 F N -0.161 119.760 119.950 -0.049 0.000 2.645 126 F HA 0.487 5.014 4.527 -0.000 0.000 0.300 126 F C 1.829 177.607 175.800 -0.036 0.000 1.115 126 F CA 0.081 58.056 58.000 -0.043 0.000 1.355 126 F CB -0.933 38.025 39.000 -0.071 0.000 1.026 126 F HN 0.015 nan 8.300 nan 0.000 0.536 127 A N 0.344 123.221 122.820 0.094 0.000 1.948 127 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 127 A C 2.022 179.691 177.584 0.143 0.000 1.177 127 A CA 1.808 53.929 52.037 0.140 0.000 0.636 127 A CB -0.426 18.641 19.000 0.111 0.000 0.815 127 A HN 0.470 nan 8.150 nan 0.000 0.449 128 E N -0.603 119.654 120.200 0.095 0.000 2.479 128 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 128 E C -0.002 176.643 176.600 0.075 0.000 1.049 128 E CA -0.361 56.088 56.400 0.083 0.000 0.870 128 E CB 0.197 29.931 29.700 0.056 0.000 0.944 128 E HN 0.360 nan 8.360 nan 0.000 0.492 129 R N 1.474 122.028 120.500 0.089 0.000 2.582 129 R HA 0.187 4.527 4.340 -0.000 0.000 0.271 129 R C 0.144 176.454 176.300 0.017 0.000 1.078 129 R CA 0.057 56.198 56.100 0.067 0.000 1.127 129 R CB 0.354 30.711 30.300 0.095 0.000 1.038 129 R HN 0.139 nan 8.270 nan 0.000 0.500 130 E N 2.448 122.648 120.200 0.000 0.000 1.936 130 E HA 0.215 4.565 4.350 -0.000 0.000 0.267 130 E C -0.195 176.376 176.600 -0.049 0.000 1.076 130 E CA -0.111 56.278 56.400 -0.017 0.000 0.870 130 E CB 0.479 30.176 29.700 -0.005 0.000 1.093 130 E HN 0.317 nan 8.360 nan 0.000 0.411 131 I N 2.576 123.098 120.570 -0.080 0.000 2.365 131 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 131 I C 0.786 176.841 176.117 -0.102 0.000 1.004 131 I CA -0.237 60.996 61.300 -0.111 0.000 1.311 131 I CB 1.122 39.032 38.000 -0.149 0.000 1.401 131 I HN 0.395 nan 8.210 nan 0.000 0.491 132 D N 4.225 124.565 120.400 -0.099 0.000 2.388 132 D HA 0.159 4.799 4.640 -0.000 0.000 0.208 132 D C 0.081 176.319 176.300 -0.104 0.000 1.035 132 D CA 0.830 54.779 54.000 -0.085 0.000 0.875 132 D CB 1.495 42.254 40.800 -0.069 0.000 0.984 132 D HN 0.261 nan 8.370 nan 0.000 0.508 133 V N 0.297 120.131 119.914 -0.133 0.000 3.167 133 V HA 0.306 4.426 4.120 -0.000 0.000 0.293 133 V C -1.781 174.200 176.094 -0.190 0.000 1.379 133 V CA -0.738 61.469 62.300 -0.155 0.000 1.019 133 V CB 2.410 34.140 31.823 -0.154 0.000 1.115 133 V HN -0.251 nan 8.190 nan 0.000 0.442 134 V N 6.006 125.794 119.914 -0.210 0.000 2.483 134 V HA 0.643 4.763 4.120 -0.000 0.000 0.295 134 V C 0.013 175.960 176.094 -0.246 0.000 1.035 134 V CA -0.371 61.787 62.300 -0.237 0.000 0.896 134 V CB 1.609 33.290 31.823 -0.237 0.000 0.986 134 V HN 0.916 nan 8.190 nan 0.000 0.447 135 M N 3.615 123.072 119.600 -0.239 0.000 2.530 135 M HA 0.699 5.179 4.480 -0.000 0.000 0.307 135 M C -0.630 175.550 176.300 -0.199 0.000 1.161 135 M CA 0.044 55.212 55.300 -0.220 0.000 0.903 135 M CB 2.369 34.836 32.600 -0.221 0.000 1.711 135 M HN 0.807 nan 8.290 nan 0.000 0.451 136 T N 1.649 116.104 114.554 -0.166 0.000 2.671 136 T HA 0.655 5.005 4.350 -0.000 0.000 0.300 136 T C -2.181 172.455 174.700 -0.106 0.000 1.238 136 T CA -0.529 61.493 62.100 -0.129 0.000 1.020 136 T CB 1.743 70.553 68.868 -0.096 0.000 1.503 136 T HN 0.612 nan 8.240 nan 0.000 0.497 137 V N 1.336 121.204 119.914 -0.077 0.000 2.680 137 V HA 0.875 4.995 4.120 -0.000 0.000 0.309 137 V C 0.173 176.258 176.094 -0.016 0.000 1.052 137 V CA -0.290 61.973 62.300 -0.062 0.000 0.908 137 V CB 1.260 33.029 31.823 -0.091 0.000 1.001 137 V HN 1.292 nan 8.190 nan 0.000 0.431 138 A N 3.709 126.528 122.820 -0.001 0.000 2.531 138 A HA 0.466 4.786 4.320 -0.000 0.000 0.236 138 A C 1.115 178.718 177.584 0.030 0.000 1.062 138 A CA 0.729 52.779 52.037 0.021 0.000 0.760 138 A CB 0.356 19.371 19.000 0.024 0.000 0.995 138 A HN 1.561 nan 8.150 nan 0.000 0.501 139 T N -1.254 113.322 114.554 0.036 0.000 2.980 139 T HA 0.134 4.484 4.350 -0.000 0.000 0.252 139 T C 1.387 176.111 174.700 0.039 0.000 0.962 139 T CA 0.404 62.525 62.100 0.035 0.000 0.932 139 T CB -0.165 68.720 68.868 0.029 0.000 1.188 139 T HN 0.580 nan 8.240 nan 0.000 0.500 140 K N 1.133 121.556 120.400 0.039 0.000 2.152 140 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 140 K C 2.213 178.845 176.600 0.053 0.000 1.048 140 K CA 1.470 57.780 56.287 0.038 0.000 0.933 140 K CB -0.407 32.118 32.500 0.041 0.000 0.721 140 K HN 0.530 nan 8.250 nan 0.000 0.447 141 G N 0.609 109.443 108.800 0.056 0.000 2.777 141 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.211 141 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.211 141 G C 1.344 176.283 174.900 0.066 0.000 1.149 141 G CA -0.158 44.978 45.100 0.060 0.000 0.785 141 G HN 0.102 nan 8.290 nan 0.000 0.536 142 I N 1.871 122.487 120.570 0.076 0.000 2.113 142 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 142 I C 0.391 176.636 176.117 0.213 0.000 1.064 142 I CA 1.563 62.943 61.300 0.134 0.000 1.320 142 I CB -0.848 37.239 38.000 0.146 0.000 1.028 142 I HN 0.150 nan 8.210 nan 0.000 0.406 143 P HA -0.157 nan 4.420 nan 0.000 0.218 143 P C 1.934 179.337 177.300 0.172 0.000 1.149 143 P CA 1.634 64.834 63.100 0.167 0.000 0.817 143 P CB -0.037 31.718 31.700 0.091 0.000 0.785 144 L N -0.432 120.881 121.223 0.150 0.000 2.056 144 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 144 L C 2.895 179.864 176.870 0.165 0.000 1.078 144 L CA 1.547 56.499 54.840 0.187 0.000 0.749 144 L CB -1.288 40.905 42.059 0.223 0.000 0.901 144 L HN -0.065 nan 8.230 nan 0.000 0.433 145 A N -0.554 122.309 122.820 0.072 0.000 1.877 145 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 145 A C 2.093 179.615 177.584 -0.103 0.000 1.186 145 A CA 1.559 53.559 52.037 -0.061 0.000 0.620 145 A CB -0.950 17.949 19.000 -0.167 0.000 0.822 145 A HN 0.361 nan 8.150 nan 0.000 0.443 146 Y N -0.084 120.229 120.300 0.022 0.000 2.224 146 Y HA -0.114 4.436 4.550 -0.000 0.000 0.289 146 Y C 2.912 178.831 175.900 0.032 0.000 1.146 146 Y CA 1.077 59.182 58.100 0.010 0.000 1.182 146 Y CB -0.366 38.090 38.460 -0.005 0.000 0.983 146 Y HN 0.350 nan 8.280 nan 0.000 0.524 147 A N 0.016 122.958 122.820 0.204 0.000 1.877 147 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 147 A C 2.420 180.165 177.584 0.268 0.000 1.186 147 A CA 1.951 54.108 52.037 0.200 0.000 0.620 147 A CB -1.263 17.861 19.000 0.207 0.000 0.822 147 A HN 0.410 nan 8.150 nan 0.000 0.443 148 A N -0.330 122.638 122.820 0.247 0.000 1.898 148 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 148 A C 2.482 180.161 177.584 0.158 0.000 1.181 148 A CA 1.919 54.116 52.037 0.267 0.000 0.620 148 A CB -0.956 18.191 19.000 0.244 0.000 0.819 148 A HN 1.062 nan 8.150 nan 0.000 0.442 149 A N 0.433 123.275 122.820 0.037 0.000 1.972 149 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 149 A C 2.484 180.067 177.584 -0.002 0.000 1.169 149 A CA 2.234 54.249 52.037 -0.036 0.000 0.635 149 A CB -0.899 18.009 19.000 -0.154 0.000 0.810 149 A HN 0.956 nan 8.150 nan 0.000 0.446 150 S N -1.351 114.354 115.700 0.009 0.000 2.383 150 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 150 S C 1.835 176.366 174.600 -0.116 0.000 1.026 150 S CA 1.370 59.525 58.200 -0.076 0.000 0.981 150 S CB -0.843 62.273 63.200 -0.141 0.000 0.818 150 S HN 0.584 nan 8.310 nan 0.000 0.472 151 Y N 0.617 120.941 120.300 0.040 0.000 2.373 151 Y HA 0.218 4.768 4.550 -0.000 0.000 0.293 151 Y C 2.016 177.973 175.900 0.095 0.000 1.129 151 Y CA 0.341 58.477 58.100 0.060 0.000 1.226 151 Y CB -0.091 38.399 38.460 0.049 0.000 1.000 151 Y HN 0.255 nan 8.280 nan 0.000 0.549 152 L N 0.040 121.349 121.223 0.143 0.000 2.509 152 L HA 0.009 4.349 4.340 -0.000 0.000 0.222 152 L C 0.721 177.548 176.870 -0.073 0.000 1.123 152 L CA 0.713 55.507 54.840 -0.077 0.000 0.856 152 L CB -1.154 40.824 42.059 -0.135 0.000 0.985 152 L HN 0.367 nan 8.230 nan 0.000 0.456 153 N N 0.261 118.966 118.700 0.007 0.000 2.771 153 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 153 N C -0.608 174.885 175.510 -0.028 0.000 1.069 153 N CA 0.513 53.569 53.050 0.009 0.000 0.688 153 N CB -0.695 37.836 38.487 0.073 0.000 0.928 153 N HN 0.156 nan 8.380 nan 0.000 0.551 154 V N -2.414 117.468 119.914 -0.054 0.000 3.130 154 V HA 0.810 4.930 4.120 -0.000 0.000 0.310 154 V C -2.392 173.653 176.094 -0.081 0.000 1.158 154 V CA -1.482 60.774 62.300 -0.072 0.000 1.029 154 V CB 1.805 33.565 31.823 -0.105 0.000 1.057 154 V HN 0.003 nan 8.190 nan 0.000 0.436 155 P HA 0.460 nan 4.420 nan 0.000 0.276 155 P C -0.862 176.331 177.300 -0.179 0.000 1.261 155 P CA -0.321 62.723 63.100 -0.093 0.000 0.800 155 P CB 1.607 33.269 31.700 -0.063 0.000 1.066 156 V N 0.764 120.531 119.914 -0.246 0.000 2.667 156 V HA 0.358 4.478 4.120 -0.000 0.000 0.308 156 V C 0.181 176.133 176.094 -0.238 0.000 1.048 156 V CA -0.667 61.398 62.300 -0.392 0.000 0.928 156 V CB 2.084 33.340 31.823 -0.944 0.000 1.004 156 V HN 0.264 nan 8.190 nan 0.000 0.444 157 V N 5.343 125.123 119.914 -0.224 0.000 2.588 157 V HA 0.527 4.647 4.120 -0.000 0.000 0.304 157 V C -0.486 175.520 176.094 -0.147 0.000 1.042 157 V CA -0.411 61.791 62.300 -0.164 0.000 0.877 157 V CB 1.914 33.618 31.823 -0.198 0.000 0.996 157 V HN 0.669 nan 8.190 nan 0.000 0.425 158 I N 4.847 125.364 120.570 -0.088 0.000 2.355 158 I HA 0.401 4.571 4.170 -0.000 0.000 0.288 158 I C -0.214 175.867 176.117 -0.060 0.000 0.999 158 I CA -0.788 60.475 61.300 -0.061 0.000 1.163 158 I CB 1.879 39.879 38.000 0.000 0.000 1.316 158 I HN 0.263 nan 8.210 nan 0.000 0.454 159 V N 7.144 127.011 119.914 -0.078 0.000 2.583 159 V HA 0.306 4.426 4.120 -0.000 0.000 0.287 159 V C 0.519 176.591 176.094 -0.036 0.000 1.051 159 V CA -0.526 61.733 62.300 -0.070 0.000 1.010 159 V CB 0.801 32.559 31.823 -0.108 0.000 0.988 159 V HN 0.635 nan 8.190 nan 0.000 0.478 160 R N 3.642 124.136 120.500 -0.010 0.000 2.474 160 R HA 0.412 4.752 4.340 -0.000 0.000 0.295 160 R C -0.243 176.076 176.300 0.032 0.000 0.980 160 R CA -0.711 55.397 56.100 0.013 0.000 0.934 160 R CB 1.350 31.664 30.300 0.022 0.000 1.101 160 R HN 0.575 nan 8.270 nan 0.000 0.469 161 K N 1.466 121.897 120.400 0.052 0.000 3.041 161 K HA 0.116 4.436 4.320 -0.000 0.000 0.243 161 K C -0.584 176.065 176.600 0.082 0.000 1.167 161 K CA 0.050 56.396 56.287 0.099 0.000 1.235 161 K CB -0.002 32.568 32.500 0.118 0.000 1.205 161 K HN 0.447 nan 8.250 nan 0.000 0.448 169 S N 1.262 116.968 115.700 0.009 0.000 2.643 169 S HA 0.375 4.845 4.470 -0.000 0.000 0.329 169 S C 0.402 175.004 174.600 0.004 0.000 1.193 169 S CA 0.323 58.521 58.200 -0.002 0.000 1.293 169 S CB -0.361 62.829 63.200 -0.016 0.000 1.205 169 S HN 0.613 nan 8.310 nan 0.000 0.550 170 T N 2.975 117.536 114.554 0.011 0.000 2.928 170 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 170 T C 0.196 174.900 174.700 0.007 0.000 1.008 170 T CA -0.547 61.572 62.100 0.031 0.000 1.057 170 T CB 1.214 70.106 68.868 0.041 0.000 1.018 170 T HN 0.233 nan 8.240 nan 0.000 0.493 171 V N 2.203 122.137 119.914 0.034 0.000 2.513 171 V HA 0.621 4.741 4.120 -0.000 0.000 0.299 171 V C -0.168 175.964 176.094 0.062 0.000 1.035 171 V CA -0.505 61.796 62.300 0.001 0.000 0.889 171 V CB 1.951 33.736 31.823 -0.064 0.000 0.988 171 V HN 0.996 nan 8.190 nan 0.000 0.440 172 S N 4.214 119.939 115.700 0.042 0.000 2.570 172 S HA 0.826 5.296 4.470 -0.000 0.000 0.286 172 S C -1.019 173.616 174.600 0.060 0.000 1.099 172 S CA -0.474 57.761 58.200 0.058 0.000 0.913 172 S CB 2.095 65.324 63.200 0.048 0.000 1.085 172 S HN 0.471 nan 8.310 nan 0.000 0.480 173 I N 2.287 122.905 120.570 0.081 0.000 2.769 173 I HA 0.426 4.596 4.170 -0.000 0.000 0.298 173 I C -1.150 175.052 176.117 0.142 0.000 1.128 173 I CA -0.503 60.850 61.300 0.089 0.000 1.031 173 I CB 2.207 40.252 38.000 0.075 0.000 1.235 173 I HN 0.515 nan 8.210 nan 0.000 0.423 174 N N 4.798 123.575 118.700 0.129 0.000 2.492 174 N HA 0.619 5.359 4.740 -0.000 0.000 0.289 174 N C -1.353 174.290 175.510 0.222 0.000 1.133 174 N CA -0.277 52.858 53.050 0.141 0.000 0.961 174 N CB 1.688 40.205 38.487 0.051 0.000 1.186 174 N HN 0.561 nan 8.380 nan 0.000 0.493 175 Y N -2.770 117.534 120.300 0.006 0.000 2.689 175 Y HA 0.651 5.201 4.550 -0.000 0.000 0.333 175 Y C -1.183 174.721 175.900 0.006 0.000 1.208 175 Y CA -1.334 56.768 58.100 0.004 0.000 1.055 175 Y CB 0.525 38.986 38.460 0.001 0.000 1.304 175 Y HN 0.230 nan 8.280 nan 0.000 0.455 176 V N -0.401 119.472 119.914 -0.068 0.000 2.715 176 V HA 0.845 4.965 4.120 -0.000 0.000 0.310 176 V C -0.347 175.736 176.094 -0.017 0.000 1.054 176 V CA -0.706 61.506 62.300 -0.146 0.000 0.928 176 V CB 1.217 33.013 31.823 -0.045 0.000 1.007 176 V HN 0.892 nan 8.190 nan 0.000 0.437 177 S N 1.826 117.499 115.700 -0.046 0.000 2.718 177 S HA 0.626 5.096 4.470 -0.000 0.000 0.300 177 S C 1.324 175.977 174.600 0.089 0.000 1.117 177 S CA 0.051 58.302 58.200 0.086 0.000 1.002 177 S CB 1.561 64.821 63.200 0.099 0.000 1.092 177 S HN 1.252 nan 8.310 nan 0.000 0.542 178 G N 1.284 110.166 108.800 0.136 0.000 2.450 178 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 178 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 178 G C 1.276 176.293 174.900 0.194 0.000 1.130 178 G CA 1.012 46.194 45.100 0.135 0.000 0.760 178 G HN 0.809 nan 8.290 nan 0.000 0.557 179 S N 0.247 116.093 115.700 0.243 0.000 2.626 179 S HA 0.033 4.503 4.470 -0.000 0.000 0.245 179 S C 1.152 175.818 174.600 0.110 0.000 0.973 179 S CA 0.935 59.254 58.200 0.199 0.000 0.959 179 S CB -0.586 62.669 63.200 0.093 0.000 0.762 179 S HN 0.557 nan 8.310 nan 0.000 0.539 180 S N 1.610 117.363 115.700 0.089 0.000 3.628 180 S HA -0.203 4.267 4.470 -0.000 0.000 0.373 180 S C 0.391 175.008 174.600 0.027 0.000 0.968 180 S CA 0.900 59.129 58.200 0.049 0.000 1.215 180 S CB -2.418 60.812 63.200 0.051 0.000 0.912 180 S HN 1.046 nan 8.310 nan 0.000 0.495 181 N N 0.796 119.503 118.700 0.013 0.000 2.948 181 N HA 0.577 5.317 4.740 -0.000 0.000 0.323 181 N C 0.281 175.770 175.510 -0.035 0.000 1.374 181 N CA -1.343 51.701 53.050 -0.011 0.000 0.765 181 N CB 0.790 39.266 38.487 -0.018 0.000 1.152 181 N HN 0.469 nan 8.380 nan 0.000 0.528 182 R N -0.304 120.162 120.500 -0.056 0.000 2.602 182 R HA 0.456 4.796 4.340 -0.000 0.000 0.237 182 R C -0.278 175.948 176.300 -0.124 0.000 1.219 182 R CA -0.785 55.273 56.100 -0.070 0.000 1.121 182 R CB 0.281 30.547 30.300 -0.056 0.000 1.408 182 R HN 0.465 nan 8.270 nan 0.000 0.559 183 I N 1.934 122.436 120.570 -0.112 0.000 2.517 183 I HA 0.032 4.202 4.170 -0.000 0.000 0.285 183 I C 0.082 176.088 176.117 -0.186 0.000 1.106 183 I CA 0.332 61.544 61.300 -0.148 0.000 1.402 183 I CB 0.715 38.667 38.000 -0.080 0.000 1.399 183 I HN 0.565 nan 8.210 nan 0.000 0.535 184 Q N 4.030 123.621 119.800 -0.348 0.000 2.378 184 Q HA 0.588 4.928 4.340 -0.000 0.000 0.276 184 Q C -0.341 175.574 176.000 -0.142 0.000 1.083 184 Q CA -0.913 54.709 55.803 -0.303 0.000 0.856 184 Q CB 2.378 30.828 28.738 -0.480 0.000 1.383 184 Q HN 0.709 nan 8.270 nan 0.000 0.458 185 T N -1.626 112.965 114.554 0.062 0.000 2.887 185 T HA 0.775 5.125 4.350 -0.000 0.000 0.288 185 T C -0.464 174.407 174.700 0.285 0.000 1.021 185 T CA -0.966 61.248 62.100 0.190 0.000 1.000 185 T CB 0.916 69.842 68.868 0.096 0.000 1.034 185 T HN 0.640 nan 8.240 nan 0.000 0.467 186 M N 1.144 120.888 119.600 0.240 0.000 2.530 186 M HA 0.815 5.295 4.480 -0.000 0.000 0.307 186 M C -0.835 175.507 176.300 0.069 0.000 1.161 186 M CA -0.793 54.574 55.300 0.112 0.000 0.903 186 M CB 2.520 35.075 32.600 -0.074 0.000 1.711 186 M HN 0.782 nan 8.290 nan 0.000 0.451 187 S N 2.037 117.767 115.700 0.050 0.000 2.627 187 S HA 0.934 5.404 4.470 -0.000 0.000 0.283 187 S C -1.438 173.194 174.600 0.053 0.000 1.127 187 S CA -0.842 57.395 58.200 0.062 0.000 0.863 187 S CB 2.313 65.549 63.200 0.061 0.000 1.121 187 S HN 0.953 nan 8.310 nan 0.000 0.479 188 L N 1.065 122.348 121.223 0.099 0.000 2.526 188 L HA 0.801 5.141 4.340 -0.000 0.000 0.263 188 L C -0.277 176.703 176.870 0.184 0.000 0.943 188 L CA -0.421 54.476 54.840 0.095 0.000 0.859 188 L CB 1.578 43.657 42.059 0.033 0.000 1.313 188 L HN 1.194 nan 8.230 nan 0.000 0.406 189 A N 3.647 126.543 122.820 0.126 0.000 2.498 189 A HA 0.291 4.611 4.320 -0.000 0.000 0.239 189 A C 1.005 178.734 177.584 0.242 0.000 1.068 189 A CA -0.093 52.024 52.037 0.133 0.000 0.766 189 A CB 0.226 19.272 19.000 0.077 0.000 1.003 189 A HN 0.798 nan 8.150 nan 0.000 0.497 190 K N 1.168 121.679 120.400 0.185 0.000 2.209 190 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 190 K C 1.668 178.405 176.600 0.229 0.000 1.048 190 K CA 1.771 58.174 56.287 0.193 0.000 0.940 190 K CB -0.101 32.384 32.500 -0.025 0.000 0.729 190 K HN 0.871 nan 8.250 nan 0.000 0.451 191 R N -0.544 120.036 120.500 0.133 0.000 2.363 191 R HA 0.172 4.511 4.340 -0.000 0.000 0.236 191 R C 1.001 177.350 176.300 0.080 0.000 0.966 191 R CA 0.408 56.563 56.100 0.092 0.000 1.100 191 R CB 0.088 30.419 30.300 0.052 0.000 1.125 191 R HN -0.202 nan 8.270 nan 0.000 0.514 192 S N -0.062 115.699 115.700 0.101 0.000 2.556 192 S HA 0.280 4.750 4.470 -0.000 0.000 0.216 192 S C 0.074 174.646 174.600 -0.047 0.000 0.970 192 S CA -0.107 58.102 58.200 0.015 0.000 0.912 192 S CB 0.110 63.301 63.200 -0.014 0.000 0.790 192 S HN 0.477 nan 8.310 nan 0.000 0.504 193 M N 1.316 120.922 119.600 0.009 0.000 2.346 193 M HA 0.251 4.731 4.480 -0.000 0.000 0.287 193 M C -1.855 174.492 176.300 0.078 0.000 1.100 193 M CA -0.407 54.857 55.300 -0.060 0.000 0.950 193 M CB 1.456 33.853 32.600 -0.338 0.000 1.815 193 M HN -0.186 nan 8.290 nan 0.000 0.497 194 K N 1.772 122.193 120.400 0.034 0.000 2.319 194 K HA 0.284 4.604 4.320 -0.000 0.000 0.265 194 K C -0.304 176.349 176.600 0.089 0.000 1.000 194 K CA 0.013 56.336 56.287 0.060 0.000 0.943 194 K CB 0.746 33.258 32.500 0.021 0.000 0.950 194 K HN 0.589 nan 8.250 nan 0.000 0.485 195 T N 0.772 115.381 114.554 0.092 0.000 2.919 195 T HA 0.201 4.551 4.350 -0.000 0.000 0.302 195 T C 1.130 175.859 174.700 0.048 0.000 1.031 195 T CA 0.904 63.058 62.100 0.089 0.000 1.127 195 T CB 0.828 69.730 68.868 0.056 0.000 0.952 195 T HN 0.847 nan 8.240 nan 0.000 0.540 196 G N 2.672 111.499 108.800 0.044 0.000 2.179 196 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 196 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 196 G C 0.426 175.326 174.900 0.001 0.000 0.977 196 G CA 0.094 45.205 45.100 0.019 0.000 0.641 196 G HN 0.793 nan 8.290 nan 0.000 0.533 197 S N 1.055 116.752 115.700 -0.005 0.000 2.558 197 S HA 0.271 4.741 4.470 -0.000 0.000 0.288 197 S C 0.437 175.005 174.600 -0.053 0.000 1.318 197 S CA -0.106 58.071 58.200 -0.038 0.000 1.056 197 S CB 0.542 63.703 63.200 -0.064 0.000 0.853 197 S HN 0.435 nan 8.310 nan 0.000 0.505 198 N N 2.238 120.900 118.700 -0.064 0.000 2.439 198 N HA 0.282 5.022 4.740 -0.000 0.000 0.249 198 N C -0.969 174.472 175.510 -0.114 0.000 1.003 198 N CA -0.190 52.815 53.050 -0.076 0.000 0.942 198 N CB 1.355 39.805 38.487 -0.062 0.000 1.115 198 N HN 0.221 nan 8.380 nan 0.000 0.505 199 V N 2.917 122.751 119.914 -0.134 0.000 2.435 199 V HA 0.330 4.450 4.120 -0.000 0.000 0.290 199 V C 0.084 176.040 176.094 -0.230 0.000 1.030 199 V CA -0.939 61.255 62.300 -0.178 0.000 0.881 199 V CB 1.703 33.420 31.823 -0.177 0.000 0.983 199 V HN 0.415 nan 8.190 nan 0.000 0.445 200 L N 6.554 127.609 121.223 -0.279 0.000 2.272 200 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 200 L C -0.445 176.210 176.870 -0.358 0.000 1.032 200 L CA 0.218 54.817 54.840 -0.401 0.000 0.810 200 L CB 0.773 42.562 42.059 -0.451 0.000 1.205 200 L HN 0.532 nan 8.230 nan 0.000 0.422 201 I N 6.007 126.362 120.570 -0.359 0.000 2.353 201 I HA 0.374 4.544 4.170 -0.000 0.000 0.293 201 I C -0.448 175.469 176.117 -0.334 0.000 0.992 201 I CA -0.363 60.764 61.300 -0.289 0.000 1.268 201 I CB 1.221 39.087 38.000 -0.222 0.000 1.387 201 I HN 0.451 nan 8.210 nan 0.000 0.478 202 I N 5.271 125.672 120.570 -0.282 0.000 2.582 202 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 202 I C -0.806 175.220 176.117 -0.152 0.000 1.066 202 I CA -0.326 60.798 61.300 -0.294 0.000 1.053 202 I CB 1.845 39.672 38.000 -0.288 0.000 1.241 202 I HN 0.494 nan 8.210 nan 0.000 0.421 203 D N 2.684 123.029 120.400 -0.092 0.000 2.599 203 D HA 0.213 4.853 4.640 -0.000 0.000 0.252 203 D C 0.278 176.628 176.300 0.084 0.000 1.232 203 D CA -0.228 53.767 54.000 -0.007 0.000 0.819 203 D CB 2.315 43.096 40.800 -0.031 0.000 1.401 203 D HN 0.562 nan 8.370 nan 0.000 0.429 204 D N 0.123 120.597 120.400 0.123 0.000 2.137 204 D HA -0.041 4.599 4.640 -0.000 0.000 0.202 204 D C 0.421 176.883 176.300 0.270 0.000 0.970 204 D CA 0.579 54.687 54.000 0.180 0.000 0.837 204 D CB 0.308 41.195 40.800 0.145 0.000 0.981 204 D HN 0.181 nan 8.370 nan 0.000 0.475 205 F N 0.400 120.373 119.950 0.038 0.000 2.561 205 F HA 0.494 5.021 4.527 -0.000 0.000 0.313 205 F C -1.376 174.417 175.800 -0.012 0.000 1.126 205 F CA -1.465 56.547 58.000 0.019 0.000 0.918 205 F CB 2.068 41.087 39.000 0.033 0.000 1.199 205 F HN -0.196 nan 8.300 nan 0.000 0.444 206 M N 7.930 127.164 119.600 -0.609 0.000 2.046 206 M HA 0.313 4.793 4.480 -0.000 0.000 0.309 206 M C -0.374 175.368 176.300 -0.929 0.000 0.935 206 M CA -0.181 54.761 55.300 -0.596 0.000 0.915 206 M CB 1.197 33.548 32.600 -0.415 0.000 1.474 206 M HN 0.883 nan 8.290 nan 0.000 0.415 207 K N 3.397 123.304 120.400 -0.822 0.000 2.183 207 K HA 0.314 4.634 4.320 -0.000 0.000 0.218 207 K C 1.321 177.739 176.600 -0.304 0.000 1.025 207 K CA 1.209 57.114 56.287 -0.637 0.000 0.944 207 K CB 0.109 32.358 32.500 -0.419 0.000 0.936 207 K HN 0.793 nan 8.250 nan 0.000 0.460 208 A N -0.333 122.380 122.820 -0.178 0.000 1.911 208 A HA 0.234 4.554 4.320 -0.000 0.000 0.212 208 A C 1.469 178.989 177.584 -0.106 0.000 1.189 208 A CA 1.419 53.397 52.037 -0.099 0.000 0.639 208 A CB -0.089 18.893 19.000 -0.030 0.000 0.839 208 A HN 0.699 nan 8.150 nan 0.000 0.449 209 G N -2.771 105.959 108.800 -0.117 0.000 2.192 209 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.193 209 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.193 209 G C 1.207 176.078 174.900 -0.049 0.000 0.999 209 G CA 0.583 45.610 45.100 -0.121 0.000 0.659 209 G HN 1.189 nan 8.290 nan 0.000 0.503 210 G N 0.140 108.949 108.800 0.014 0.000 2.421 210 G HA2 0.103 4.063 3.960 -0.000 0.000 0.217 210 G HA3 0.103 4.063 3.960 -0.000 0.000 0.217 210 G C 1.604 176.589 174.900 0.142 0.000 1.143 210 G CA 2.402 47.560 45.100 0.098 0.000 0.784 210 G HN 0.565 nan 8.290 nan 0.000 0.541 211 T N 1.400 116.012 114.554 0.096 0.000 2.737 211 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 211 T C 2.370 176.970 174.700 -0.167 0.000 1.038 211 T CA 0.834 62.892 62.100 -0.071 0.000 1.144 211 T CB -0.124 68.732 68.868 -0.020 0.000 0.866 211 T HN 0.220 nan 8.240 nan 0.000 0.434 212 I N 1.472 121.972 120.570 -0.117 0.000 2.252 212 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 212 I C 2.499 178.555 176.117 -0.102 0.000 1.102 212 I CA 0.889 62.112 61.300 -0.129 0.000 1.385 212 I CB -0.359 37.555 38.000 -0.144 0.000 1.064 212 I HN 0.197 nan 8.210 nan 0.000 0.414 213 N N 1.155 119.816 118.700 -0.064 0.000 2.166 213 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 213 N C 1.905 177.396 175.510 -0.032 0.000 1.019 213 N CA 1.599 54.630 53.050 -0.031 0.000 0.856 213 N CB -0.505 37.982 38.487 -0.001 0.000 0.993 213 N HN 0.422 nan 8.380 nan 0.000 0.426 214 G N 1.034 109.804 108.800 -0.051 0.000 2.418 214 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 214 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 214 G C 1.630 176.454 174.900 -0.127 0.000 1.158 214 G CA 0.585 45.633 45.100 -0.086 0.000 0.771 214 G HN 0.247 nan 8.290 nan 0.000 0.545 215 M N -0.177 119.323 119.600 -0.167 0.000 2.200 215 M HA 0.147 4.627 4.480 -0.000 0.000 0.265 215 M C 2.528 178.772 176.300 -0.094 0.000 1.066 215 M CA 0.914 56.127 55.300 -0.145 0.000 1.127 215 M CB -0.275 32.224 32.600 -0.169 0.000 1.379 215 M HN 0.153 nan 8.290 nan 0.000 0.420 216 I N 0.723 121.246 120.570 -0.079 0.000 2.208 216 I HA -0.323 3.846 4.170 -0.000 0.000 0.245 216 I C 2.033 178.137 176.117 -0.021 0.000 1.097 216 I CA 1.062 62.331 61.300 -0.051 0.000 1.363 216 I CB -0.579 37.398 38.000 -0.038 0.000 1.051 216 I HN 0.371 nan 8.210 nan 0.000 0.413 217 N N 0.585 119.278 118.700 -0.012 0.000 2.216 217 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 217 N C 1.835 177.364 175.510 0.033 0.000 1.017 217 N CA 0.944 54.002 53.050 0.013 0.000 0.861 217 N CB -0.353 38.147 38.487 0.022 0.000 0.986 217 N HN 0.208 nan 8.380 nan 0.000 0.428 218 L N 1.519 122.757 121.223 0.025 0.000 2.127 218 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 218 L C 1.915 178.879 176.870 0.155 0.000 1.089 218 L CA 1.178 56.066 54.840 0.080 0.000 0.757 218 L CB -0.607 41.470 42.059 0.031 0.000 0.899 218 L HN 0.106 nan 8.230 nan 0.000 0.434 219 L N -0.938 120.324 121.223 0.067 0.000 2.141 219 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 219 L C 1.996 178.944 176.870 0.130 0.000 1.094 219 L CA 0.975 55.861 54.840 0.076 0.000 0.763 219 L CB -0.757 41.292 42.059 -0.017 0.000 0.908 219 L HN 0.232 nan 8.230 nan 0.000 0.437 220 D N -0.141 120.308 120.400 0.082 0.000 2.218 220 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 220 D C 2.076 178.413 176.300 0.061 0.000 0.976 220 D CA 0.801 54.836 54.000 0.058 0.000 0.853 220 D CB -0.039 40.780 40.800 0.032 0.000 0.939 220 D HN 0.257 nan 8.370 nan 0.000 0.481 221 E N -0.670 119.583 120.200 0.088 0.000 2.347 221 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 221 E C 0.938 177.458 176.600 -0.132 0.000 1.008 221 E CA 0.364 56.752 56.400 -0.020 0.000 0.852 221 E CB -0.020 29.658 29.700 -0.037 0.000 0.783 221 E HN 0.386 nan 8.360 nan 0.000 0.505 222 F N 0.244 120.180 119.950 -0.024 0.000 2.653 222 F HA 0.228 4.755 4.527 -0.000 0.000 0.304 222 F C 0.521 176.307 175.800 -0.024 0.000 1.092 222 F CA -0.210 57.775 58.000 -0.025 0.000 1.279 222 F CB -0.175 38.806 39.000 -0.031 0.000 1.044 222 F HN -0.080 nan 8.300 nan 0.000 0.564 223 N N -0.190 118.579 118.700 0.114 0.000 2.708 223 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 223 N C 0.143 175.693 175.510 0.066 0.000 1.123 223 N CA 0.034 53.122 53.050 0.063 0.000 0.739 223 N CB -0.719 37.789 38.487 0.035 0.000 1.113 223 N HN 0.275 nan 8.380 nan 0.000 0.561 224 A N 0.179 123.052 122.820 0.089 0.000 2.271 224 A HA 0.579 4.899 4.320 -0.000 0.000 0.288 224 A C 0.255 177.841 177.584 0.004 0.000 1.094 224 A CA -0.258 51.800 52.037 0.035 0.000 0.828 224 A CB 0.602 19.608 19.000 0.009 0.000 1.091 224 A HN 0.240 nan 8.150 nan 0.000 0.493 225 N N -0.298 118.389 118.700 -0.022 0.000 2.370 225 N HA 0.388 5.128 4.740 -0.000 0.000 0.303 225 N C -1.182 174.295 175.510 -0.056 0.000 1.103 225 N CA -0.415 52.618 53.050 -0.029 0.000 0.848 225 N CB 1.947 40.421 38.487 -0.022 0.000 1.235 225 N HN 0.287 nan 8.380 nan 0.000 0.496 226 V N 2.043 121.925 119.914 -0.053 0.000 2.405 226 V HA 0.155 4.275 4.120 -0.000 0.000 0.264 226 V C 1.264 177.309 176.094 -0.082 0.000 1.048 226 V CA 0.055 62.307 62.300 -0.080 0.000 0.966 226 V CB 0.502 32.289 31.823 -0.059 0.000 1.015 226 V HN 0.859 nan 8.190 nan 0.000 0.477 227 A N 4.269 127.012 122.820 -0.129 0.000 2.030 227 A HA 0.629 4.949 4.320 -0.000 0.000 0.215 227 A C 1.068 178.552 177.584 -0.166 0.000 1.164 227 A CA 0.896 52.861 52.037 -0.120 0.000 0.697 227 A CB 0.097 19.015 19.000 -0.137 0.000 0.827 227 A HN 1.100 nan 8.150 nan 0.000 0.457 228 G N -1.622 106.992 108.800 -0.309 0.000 2.466 228 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 228 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 228 G C -1.698 172.889 174.900 -0.521 0.000 1.460 228 G CA -0.588 44.221 45.100 -0.483 0.000 0.791 228 G HN 0.212 nan 8.290 nan 0.000 0.505 229 I N 0.430 120.769 120.570 -0.386 0.000 2.548 229 I HA 0.595 4.765 4.170 -0.000 0.000 0.287 229 I C 0.150 176.205 176.117 -0.104 0.000 1.103 229 I CA -0.688 60.477 61.300 -0.225 0.000 1.049 229 I CB 2.470 40.468 38.000 -0.003 0.000 1.232 229 I HN 0.792 nan 8.210 nan 0.000 0.429 230 G N 5.324 113.937 108.800 -0.311 0.000 2.566 230 G HA2 0.725 4.685 3.960 -0.000 0.000 0.311 230 G HA3 0.725 4.685 3.960 -0.000 0.000 0.311 230 G C -1.124 173.610 174.900 -0.277 0.000 1.322 230 G CA -0.625 44.279 45.100 -0.328 0.000 0.969 230 G HN 0.495 nan 8.290 nan 0.000 0.490 231 V N 1.508 121.489 119.914 0.112 0.000 2.876 231 V HA 0.587 4.707 4.120 -0.000 0.000 0.312 231 V C 0.927 177.264 176.094 0.405 0.000 1.085 231 V CA -0.879 61.539 62.300 0.195 0.000 0.945 231 V CB 1.659 33.533 31.823 0.084 0.000 1.017 231 V HN 0.706 nan 8.190 nan 0.000 0.428 232 L N 4.274 125.721 121.223 0.373 0.000 2.027 232 L HA 0.262 4.602 4.340 -0.000 0.000 0.206 232 L C 0.595 177.601 176.870 0.226 0.000 1.074 232 L CA 2.157 57.172 54.840 0.292 0.000 0.745 232 L CB 0.219 42.410 42.059 0.220 0.000 0.898 232 L HN 0.656 nan 8.230 nan 0.000 0.433 233 V N 0.565 120.631 119.914 0.254 0.000 2.638 233 V HA 0.367 4.487 4.120 -0.000 0.000 0.306 233 V C -0.824 175.399 176.094 0.215 0.000 1.052 233 V CA -0.758 61.709 62.300 0.278 0.000 0.885 233 V CB 1.609 33.656 31.823 0.374 0.000 0.999 233 V HN 0.404 nan 8.190 nan 0.000 0.424 234 E N 3.656 123.933 120.200 0.127 0.000 2.171 234 E HA 0.820 5.170 4.350 -0.000 0.000 0.271 234 E C -0.278 176.299 176.600 -0.039 0.000 0.916 234 E CA -0.751 55.615 56.400 -0.057 0.000 0.774 234 E CB 2.124 31.849 29.700 0.041 0.000 1.128 234 E HN 0.803 nan 8.360 nan 0.000 0.403 235 A N 2.858 125.534 122.820 -0.240 0.000 2.462 235 A HA 0.129 4.449 4.320 -0.000 0.000 0.243 235 A C 0.254 177.818 177.584 -0.034 0.000 1.076 235 A CA -0.340 51.644 52.037 -0.088 0.000 0.773 235 A CB 0.271 19.152 19.000 -0.199 0.000 1.010 235 A HN 0.801 nan 8.150 nan 0.000 0.493 236 E N 1.307 121.519 120.200 0.020 0.000 2.529 236 E HA 0.320 4.670 4.350 -0.000 0.000 0.259 236 E C 0.984 177.592 176.600 0.014 0.000 0.966 236 E CA 1.568 57.986 56.400 0.029 0.000 0.937 236 E CB -0.118 29.602 29.700 0.034 0.000 0.923 236 E HN 1.829 nan 8.360 nan 0.000 0.468 237 G N 3.114 111.932 108.800 0.030 0.000 2.370 237 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.295 237 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.295 237 G C 0.386 175.294 174.900 0.012 0.000 1.045 237 G CA 0.371 45.487 45.100 0.027 0.000 1.199 237 G HN 1.198 nan 8.290 nan 0.000 0.513 238 V N -3.261 116.667 119.914 0.024 0.000 3.451 238 V HA 0.258 4.378 4.120 -0.000 0.000 0.288 238 V C 1.545 177.668 176.094 0.047 0.000 1.502 238 V CA 1.249 63.540 62.300 -0.014 0.000 1.026 238 V CB 0.376 32.133 31.823 -0.109 0.000 0.840 238 V HN 0.233 nan 8.190 nan 0.000 0.437 239 D N 2.298 122.785 120.400 0.144 0.000 2.315 239 D HA -0.184 4.456 4.640 -0.000 0.000 0.211 239 D C 1.753 178.133 176.300 0.133 0.000 0.977 239 D CA 1.924 56.062 54.000 0.230 0.000 0.894 239 D CB 0.294 41.194 40.800 0.166 0.000 0.910 239 D HN 0.775 nan 8.370 nan 0.000 0.490 240 E N 0.889 121.133 120.200 0.074 0.000 2.008 240 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 240 E C 1.896 178.517 176.600 0.035 0.000 0.986 240 E CA 0.367 56.794 56.400 0.046 0.000 0.807 240 E CB -0.165 29.552 29.700 0.028 0.000 0.766 240 E HN 0.073 nan 8.360 nan 0.000 0.450 241 R N 0.343 120.851 120.500 0.014 0.000 2.357 241 R HA 0.119 4.459 4.340 -0.000 0.000 0.202 241 R C 0.162 176.459 176.300 -0.005 0.000 1.047 241 R CA 0.217 56.316 56.100 -0.001 0.000 1.034 241 R CB -0.020 30.268 30.300 -0.020 0.000 0.875 241 R HN 0.149 nan 8.270 nan 0.000 0.473 242 L N 0.531 121.764 121.223 0.015 0.000 2.349 242 L HA 0.149 4.489 4.340 -0.000 0.000 0.278 242 L C 0.975 177.891 176.870 0.077 0.000 0.996 242 L CA -0.170 54.683 54.840 0.022 0.000 0.825 242 L CB 1.895 43.937 42.059 -0.027 0.000 1.243 242 L HN -0.111 nan 8.230 nan 0.000 0.412 243 V N 3.450 123.397 119.914 0.056 0.000 2.488 243 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 243 V C 0.454 176.597 176.094 0.080 0.000 1.046 243 V CA 1.321 63.656 62.300 0.059 0.000 1.053 243 V CB 0.030 31.875 31.823 0.037 0.000 0.679 243 V HN 0.801 nan 8.190 nan 0.000 0.458 244 D N 1.079 121.534 120.400 0.092 0.000 2.313 244 D HA 0.222 4.861 4.640 -0.000 0.000 0.247 244 D C 0.082 176.496 176.300 0.190 0.000 1.094 244 D CA -0.141 53.923 54.000 0.108 0.000 0.925 244 D CB 0.503 41.349 40.800 0.077 0.000 1.188 244 D HN 0.500 nan 8.370 nan 0.000 0.430 245 E N 1.065 121.359 120.200 0.156 0.000 2.415 245 E HA 0.148 4.498 4.350 -0.000 0.000 0.262 245 E C -1.185 175.579 176.600 0.274 0.000 1.038 245 E CA -0.233 56.266 56.400 0.165 0.000 0.921 245 E CB 0.388 30.178 29.700 0.150 0.000 0.950 245 E HN 0.526 nan 8.360 nan 0.000 0.438 246 Y N 1.145 121.581 120.300 0.226 0.000 2.638 246 Y HA 0.504 5.054 4.550 -0.000 0.000 0.335 246 Y C -1.194 174.864 175.900 0.263 0.000 1.155 246 Y CA -1.379 56.832 58.100 0.184 0.000 1.046 246 Y CB 1.213 39.722 38.460 0.081 0.000 1.303 246 Y HN 0.416 nan 8.280 nan 0.000 0.460 247 M N 3.438 123.183 119.600 0.241 0.000 2.456 247 M HA 0.681 5.161 4.480 -0.000 0.000 0.324 247 M C -1.398 175.102 176.300 0.334 0.000 1.124 247 M CA -0.436 54.881 55.300 0.029 0.000 0.959 247 M CB 2.126 34.335 32.600 -0.652 0.000 1.692 247 M HN 1.027 nan 8.290 nan 0.000 0.444 248 S N 4.276 120.190 115.700 0.357 0.000 2.548 248 S HA 0.550 5.019 4.470 -0.000 0.000 0.286 248 S C 0.272 175.092 174.600 0.366 0.000 1.098 248 S CA -0.979 57.458 58.200 0.394 0.000 0.930 248 S CB 1.665 65.113 63.200 0.415 0.000 1.070 248 S HN 0.820 nan 8.310 nan 0.000 0.480 249 L N 0.614 121.999 121.223 0.269 0.000 2.298 249 L HA 0.397 4.737 4.340 -0.000 0.000 0.209 249 L C -0.068 176.902 176.870 0.168 0.000 1.084 249 L CA 0.671 55.581 54.840 0.117 0.000 0.816 249 L CB -0.266 41.742 42.059 -0.085 0.000 0.967 249 L HN 0.532 nan 8.230 nan 0.000 0.460 250 L N -1.053 120.270 121.223 0.167 0.000 2.393 250 L HA 0.438 4.778 4.340 -0.000 0.000 0.260 250 L C -0.828 176.140 176.870 0.164 0.000 1.002 250 L CA -0.402 54.525 54.840 0.144 0.000 0.818 250 L CB 2.465 44.570 42.059 0.076 0.000 1.369 250 L HN -0.236 nan 8.230 nan 0.000 0.412 251 T N 2.580 117.217 114.554 0.138 0.000 2.786 251 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 251 T C -0.698 174.068 174.700 0.109 0.000 0.992 251 T CA -0.338 61.839 62.100 0.127 0.000 0.954 251 T CB 1.521 70.455 68.868 0.109 0.000 0.934 251 T HN 0.236 nan 8.240 nan 0.000 0.440 252 L N 3.839 125.141 121.223 0.132 0.000 2.261 252 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 252 L C 0.125 177.047 176.870 0.087 0.000 1.059 252 L CA 0.122 55.034 54.840 0.120 0.000 0.816 252 L CB 0.574 42.752 42.059 0.197 0.000 1.191 252 L HN 0.505 nan 8.230 nan 0.000 0.431 253 S N 2.998 118.735 115.700 0.062 0.000 2.505 253 S HA 0.153 4.623 4.470 -0.000 0.000 0.276 253 S C 0.093 174.719 174.600 0.044 0.000 1.274 253 S CA -0.385 57.843 58.200 0.048 0.000 1.053 253 S CB 0.193 63.415 63.200 0.037 0.000 0.919 253 S HN 0.780 nan 8.310 nan 0.000 0.490 254 T N 3.996 118.574 114.554 0.039 0.000 2.380 254 T HA -0.180 4.170 4.350 -0.000 0.000 0.190 254 T C 0.411 175.132 174.700 0.035 0.000 1.176 254 T CA 0.452 62.574 62.100 0.036 0.000 3.478 254 T CB -1.128 67.758 68.868 0.029 0.000 0.761 254 T HN 0.550 nan 8.240 nan 0.000 0.276 255 I N 2.207 122.801 120.570 0.039 0.000 2.882 255 I HA 0.297 4.466 4.170 -0.000 0.000 0.286 255 I C 0.310 176.449 176.117 0.036 0.000 1.139 255 I CA -0.493 60.828 61.300 0.036 0.000 1.379 255 I CB 0.858 38.879 38.000 0.035 0.000 1.410 255 I HN 0.472 nan 8.210 nan 0.000 0.594 256 N N 5.397 124.116 118.700 0.032 0.000 2.519 256 N HA 0.257 4.997 4.740 -0.000 0.000 0.286 256 N C -0.261 175.266 175.510 0.028 0.000 1.079 256 N CA -0.632 52.437 53.050 0.031 0.000 0.878 256 N CB 1.592 40.094 38.487 0.024 0.000 1.375 256 N HN 0.584 nan 8.380 nan 0.000 0.514 257 M N 2.411 122.031 119.600 0.032 0.000 2.132 257 M HA 0.061 4.540 4.480 -0.000 0.000 0.263 257 M C 1.906 178.218 176.300 0.019 0.000 1.065 257 M CA 1.431 56.747 55.300 0.027 0.000 1.122 257 M CB -0.253 32.367 32.600 0.033 0.000 1.365 257 M HN 0.573 nan 8.290 nan 0.000 0.411 258 K N -0.008 120.403 120.400 0.019 0.000 2.057 258 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 258 K C 1.879 178.485 176.600 0.012 0.000 1.049 258 K CA 1.481 57.776 56.287 0.014 0.000 0.931 258 K CB 0.024 32.533 32.500 0.015 0.000 0.714 258 K HN 0.168 nan 8.250 nan 0.000 0.440 259 E N 0.547 120.755 120.200 0.013 0.000 2.435 259 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 259 E C -0.467 176.139 176.600 0.010 0.000 1.029 259 E CA 0.393 56.800 56.400 0.011 0.000 0.865 259 E CB 0.232 29.939 29.700 0.012 0.000 0.833 259 E HN 0.123 nan 8.360 nan 0.000 0.510 260 K N 0.190 120.597 120.400 0.011 0.000 3.096 260 K HA -0.170 4.150 4.320 -0.000 0.000 0.266 260 K C -0.792 175.814 176.600 0.010 0.000 1.043 260 K CA 0.624 56.917 56.287 0.010 0.000 0.758 260 K CB -2.186 30.317 32.500 0.005 0.000 1.260 260 K HN 0.279 nan 8.250 nan 0.000 0.481 261 S N 0.177 115.885 115.700 0.013 0.000 2.578 261 S HA 0.831 5.301 4.470 -0.000 0.000 0.301 261 S C -0.318 174.291 174.600 0.016 0.000 1.091 261 S CA -0.994 57.214 58.200 0.013 0.000 1.032 261 S CB 2.706 65.914 63.200 0.013 0.000 1.064 261 S HN 0.338 nan 8.310 nan 0.000 0.508 262 I N 0.768 121.347 120.570 0.015 0.000 2.627 262 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 262 I C -1.514 174.613 176.117 0.017 0.000 1.202 262 I CA -0.260 61.051 61.300 0.018 0.000 1.050 262 I CB 1.755 39.765 38.000 0.016 0.000 1.264 262 I HN 0.836 nan 8.210 nan 0.000 0.429 263 E N 7.511 127.724 120.200 0.022 0.000 2.183 263 E HA 0.618 4.968 4.350 -0.000 0.000 0.271 263 E C -1.268 175.349 176.600 0.029 0.000 0.919 263 E CA -0.775 55.638 56.400 0.022 0.000 0.781 263 E CB 2.811 32.524 29.700 0.022 0.000 1.140 263 E HN 0.467 nan 8.360 nan 0.000 0.402 264 I N 2.890 123.475 120.570 0.025 0.000 2.499 264 I HA 0.210 4.379 4.170 -0.000 0.000 0.288 264 I C -0.404 175.732 176.117 0.032 0.000 1.048 264 I CA -0.418 60.901 61.300 0.032 0.000 1.062 264 I CB 1.812 39.824 38.000 0.021 0.000 1.238 264 I HN 0.398 nan 8.210 nan 0.000 0.426 265 Q N 3.684 123.513 119.800 0.048 0.000 2.486 265 Q HA 0.457 4.797 4.340 -0.000 0.000 0.274 265 Q C -0.620 175.430 176.000 0.083 0.000 1.076 265 Q CA -0.982 54.853 55.803 0.053 0.000 0.872 265 Q CB 1.747 30.514 28.738 0.049 0.000 1.383 265 Q HN 0.500 nan 8.270 nan 0.000 0.478 266 N N -0.397 118.363 118.700 0.100 0.000 2.479 266 N HA 0.102 4.842 4.740 -0.000 0.000 0.257 266 N C -0.118 175.508 175.510 0.194 0.000 1.232 266 N CA -0.089 53.074 53.050 0.188 0.000 0.920 266 N CB 0.606 39.193 38.487 0.167 0.000 1.105 266 N HN 0.580 nan 8.380 nan 0.000 0.444 267 G N 0.806 109.795 108.800 0.316 0.000 2.489 267 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.271 267 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.271 267 G C 0.722 175.766 174.900 0.241 0.000 1.427 267 G CA -0.240 45.035 45.100 0.293 0.000 1.057 267 G HN 0.784 nan 8.290 nan 0.000 0.532 268 N N -0.817 118.027 118.700 0.238 0.000 2.322 268 N HA 0.002 4.742 4.740 -0.000 0.000 0.194 268 N C 1.543 177.183 175.510 0.217 0.000 1.126 268 N CA 0.596 53.729 53.050 0.139 0.000 0.845 268 N CB -0.477 38.075 38.487 0.109 0.000 0.976 268 N HN 0.513 nan 8.380 nan 0.000 0.475 269 F N -0.274 119.823 119.950 0.244 0.000 2.147 269 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 269 F C 1.543 177.612 175.800 0.449 0.000 1.084 269 F CA 0.682 58.884 58.000 0.336 0.000 1.268 269 F CB -0.670 38.456 39.000 0.211 0.000 1.009 269 F HN 0.008 nan 8.300 nan 0.000 0.486 270 L N 1.032 121.821 121.223 -0.723 0.000 2.261 270 L HA -0.124 4.216 4.340 -0.000 0.000 0.216 270 L C 2.509 179.379 176.870 0.001 0.000 1.114 270 L CA 1.254 55.847 54.840 -0.412 0.000 0.777 270 L CB -1.227 40.447 42.059 -0.642 0.000 0.910 270 L HN 0.243 nan 8.230 nan 0.000 0.440 271 R N -1.842 118.650 120.500 -0.014 0.000 2.152 271 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 271 R C 1.858 178.036 176.300 -0.205 0.000 1.117 271 R CA 1.184 57.195 56.100 -0.149 0.000 0.981 271 R CB -0.316 29.795 30.300 -0.314 0.000 0.870 271 R HN 0.271 nan 8.270 nan 0.000 0.451 272 F N -0.824 119.167 119.950 0.068 0.000 2.780 272 F HA 0.104 4.631 4.527 -0.000 0.000 0.299 272 F C 0.403 176.155 175.800 -0.080 0.000 1.146 272 F CA 0.105 58.092 58.000 -0.022 0.000 1.428 272 F CB 0.099 39.035 39.000 -0.106 0.000 1.115 272 F HN -0.199 nan 8.300 nan 0.000 0.583 273 F N 0.941 120.938 119.950 0.077 0.000 2.404 273 F HA 0.391 4.918 4.527 0.000 0.000 0.339 273 F C 0.673 176.470 175.800 -0.005 0.000 1.105 273 F CA -1.006 57.021 58.000 0.045 0.000 1.087 273 F CB 0.649 39.681 39.000 0.054 0.000 1.143 273 F HN -0.364 nan 8.300 nan 0.000 0.491 274 K N 0.000 120.471 120.400 0.119 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.324 56.287 0.062 0.000 0.838 274 K CB 0.000 32.510 32.500 0.017 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543