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 2mll_1_A DATA FIRST_RESID 1 DATA SEQUENCE YERGDLDVTA QTTGAGYFSF ITLLRDYVSS GSFSNAIPLL SQSGGGGEAG DATA SEQUENCE RFVLVELTNS GGDGITVAID VTNLYVVAYQ AGSQSYFLSG PGGRGGFTGT DATA SEQUENCE TRSSLPFNGS YPDLEQYGGQ RKQIPLGIDQ LIQSVTALKF PGSTRTGARS DATA SEQUENCE ILILIQMISE AARFNPILWR ARQYINSGAS FLPDVYMLEL ETSWGQQSTQ DATA SEQUENCE VQHSTDGVFN NPIALADPGG GVTLTNVRDV IASLAIMLFV C 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.893 175.900 -0.011 0.000 1.272 1 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 1 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 2 E N 3.007 122.647 120.200 -0.933 0.000 2.366 2 E HA 0.313 4.663 4.350 0.000 0.000 0.266 2 E C -0.245 176.158 176.600 -0.328 0.000 1.051 2 E CA -0.788 55.265 56.400 -0.579 0.000 0.884 2 E CB 0.646 30.000 29.700 -0.577 0.000 1.006 2 E HN 0.272 nan 8.360 nan 0.000 0.417 3 R N 1.149 121.444 120.500 -0.340 0.000 2.537 3 R HA 0.283 4.623 4.340 0.000 0.000 0.280 3 R C -0.592 175.496 176.300 -0.354 0.000 1.058 3 R CA 0.232 56.070 56.100 -0.436 0.000 1.057 3 R CB 0.575 30.297 30.300 -0.963 0.000 0.973 3 R HN 0.494 nan 8.270 nan 0.000 0.438 4 G N 2.551 111.220 108.800 -0.219 0.000 2.683 4 G HA2 0.381 4.341 3.960 0.000 0.000 0.299 4 G HA3 0.381 4.341 3.960 0.000 0.000 0.299 4 G C -1.500 173.363 174.900 -0.062 0.000 1.432 4 G CA -0.644 44.385 45.100 -0.118 0.000 0.978 4 G HN 0.669 nan 8.290 nan 0.000 0.513 5 D N 0.838 121.234 120.400 -0.006 0.000 2.185 5 D HA 0.605 5.245 4.640 0.000 0.000 0.247 5 D C -0.242 176.160 176.300 0.170 0.000 1.027 5 D CA -0.396 53.656 54.000 0.087 0.000 0.861 5 D CB 1.922 42.799 40.800 0.128 0.000 1.202 5 D HN 0.075 nan 8.370 nan 0.000 0.453 6 L N 2.038 123.352 121.223 0.151 0.000 2.341 6 L HA 0.583 4.923 4.340 0.000 0.000 0.267 6 L C -1.196 175.642 176.870 -0.053 0.000 1.009 6 L CA -0.518 54.349 54.840 0.045 0.000 0.819 6 L CB 1.919 43.990 42.059 0.021 0.000 1.323 6 L HN 0.517 nan 8.230 nan 0.000 0.425 7 D N 1.580 121.836 120.400 -0.240 0.000 2.738 7 D HA 0.250 4.891 4.640 0.000 0.000 0.218 7 D C -1.465 174.697 176.300 -0.229 0.000 1.345 7 D CA -0.147 53.633 54.000 -0.366 0.000 0.943 7 D CB 1.963 42.141 40.800 -1.037 0.000 1.514 7 D HN 0.126 nan 8.370 nan 0.000 0.585 8 V N 3.294 123.133 119.914 -0.125 0.000 2.465 8 V HA 0.536 4.656 4.120 0.000 0.000 0.279 8 V C 0.210 176.263 176.094 -0.068 0.000 1.045 8 V CA 0.025 62.278 62.300 -0.079 0.000 0.938 8 V CB 1.683 33.481 31.823 -0.041 0.000 0.986 8 V HN 0.717 nan 8.190 nan 0.000 0.467 9 T N 6.286 120.802 114.554 -0.063 0.000 3.466 9 T HA 0.603 4.954 4.350 0.000 0.000 0.297 9 T C 0.333 175.013 174.700 -0.033 0.000 1.640 9 T CA 0.343 62.412 62.100 -0.051 0.000 1.631 9 T CB 0.032 68.854 68.868 -0.076 0.000 0.928 9 T HN 0.886 nan 8.240 nan 0.000 0.688 10 A N 2.054 124.861 122.820 -0.020 0.000 3.037 10 A HA 0.512 4.832 4.320 0.000 0.000 0.192 10 A C 0.396 177.976 177.584 -0.006 0.000 2.048 10 A CA -0.157 51.873 52.037 -0.010 0.000 0.928 10 A CB 0.329 19.326 19.000 -0.005 0.000 1.895 10 A HN 0.580 nan 8.150 nan 0.000 0.777 11 Q N 1.030 120.830 119.800 -0.000 0.000 2.636 11 Q HA 0.258 4.599 4.340 0.000 0.000 0.233 11 Q C -0.286 175.718 176.000 0.007 0.000 1.143 11 Q CA -0.155 55.651 55.803 0.004 0.000 0.969 11 Q CB 0.390 29.131 28.738 0.005 0.000 1.185 11 Q HN 0.778 nan 8.270 nan 0.000 0.546 12 T N -0.764 113.796 114.554 0.011 0.000 2.847 12 T HA 0.467 4.817 4.350 0.000 0.000 0.279 12 T C 0.597 175.316 174.700 0.032 0.000 0.984 12 T CA -0.328 61.784 62.100 0.021 0.000 0.988 12 T CB 1.563 70.446 68.868 0.025 0.000 1.040 12 T HN 0.436 nan 8.240 nan 0.000 0.528 13 T N -1.436 113.148 114.554 0.050 0.000 2.943 13 T HA 0.572 4.922 4.350 0.000 0.000 0.284 13 T C 1.624 176.385 174.700 0.101 0.000 1.015 13 T CA -0.315 61.819 62.100 0.055 0.000 1.042 13 T CB 1.046 69.941 68.868 0.044 0.000 1.055 13 T HN 0.802 nan 8.240 nan 0.000 0.500 14 G N 0.221 109.066 108.800 0.075 0.000 2.422 14 G HA2 0.026 3.986 3.960 0.000 0.000 0.218 14 G HA3 0.026 3.986 3.960 0.000 0.000 0.218 14 G C 1.649 176.656 174.900 0.179 0.000 1.146 14 G CA 0.669 45.843 45.100 0.123 0.000 0.769 14 G HN 1.072 nan 8.290 nan 0.000 0.547 15 A N 0.924 123.799 122.820 0.091 0.000 1.930 15 A HA 0.218 4.538 4.320 0.000 0.000 0.217 15 A C 2.695 180.398 177.584 0.199 0.000 1.175 15 A CA 1.887 53.991 52.037 0.113 0.000 0.627 15 A CB -1.073 17.947 19.000 0.033 0.000 0.815 15 A HN 0.514 nan 8.150 nan 0.000 0.443 16 G N -0.862 108.036 108.800 0.164 0.000 2.599 16 G HA2 -0.389 3.571 3.960 0.000 0.000 0.219 16 G HA3 -0.389 3.571 3.960 0.000 0.000 0.219 16 G C 1.569 176.614 174.900 0.242 0.000 1.193 16 G CA 1.543 46.742 45.100 0.166 0.000 0.778 16 G HN 0.641 nan 8.290 nan 0.000 0.589 17 Y N 0.410 120.803 120.300 0.155 0.000 2.224 17 Y HA -0.030 4.520 4.550 0.000 0.000 0.289 17 Y C 2.314 178.358 175.900 0.241 0.000 1.146 17 Y CA 1.470 59.695 58.100 0.209 0.000 1.182 17 Y CB -0.411 38.153 38.460 0.174 0.000 0.983 17 Y HN 0.178 nan 8.280 nan 0.000 0.524 18 F N -0.097 119.854 119.950 0.002 0.000 2.113 18 F HA -0.172 4.355 4.527 0.000 0.000 0.297 18 F C 2.903 178.650 175.800 -0.087 0.000 1.103 18 F CA 1.957 59.898 58.000 -0.099 0.000 1.248 18 F CB -0.915 38.058 39.000 -0.045 0.000 0.999 18 F HN 0.138 nan 8.300 nan 0.000 0.475 19 S N -0.208 115.585 115.700 0.155 0.000 2.368 19 S HA -0.254 4.216 4.470 0.000 0.000 0.225 19 S C 2.155 176.753 174.600 -0.004 0.000 1.030 19 S CA 1.322 59.566 58.200 0.075 0.000 0.999 19 S CB -1.035 62.241 63.200 0.125 0.000 0.844 19 S HN 0.438 nan 8.310 nan 0.000 0.459 20 F N 2.817 122.702 119.950 -0.108 0.000 2.065 20 F HA -0.107 4.420 4.527 0.000 0.000 0.298 20 F C 1.899 177.575 175.800 -0.207 0.000 1.112 20 F CA 1.672 59.595 58.000 -0.128 0.000 1.212 20 F CB -0.536 38.405 39.000 -0.098 0.000 0.975 20 F HN 0.213 nan 8.300 nan 0.000 0.476 21 I N -0.010 120.206 120.570 -0.590 0.000 2.315 21 I HA -0.244 3.926 4.170 0.000 0.000 0.248 21 I C 2.253 178.062 176.117 -0.513 0.000 1.117 21 I CA 1.696 62.588 61.300 -0.680 0.000 1.404 21 I CB -1.971 35.639 38.000 -0.651 0.000 1.071 21 I HN 0.207 nan 8.210 nan 0.000 0.419 22 T N 2.011 116.287 114.554 -0.463 0.000 2.708 22 T HA -0.120 4.230 4.350 0.000 0.000 0.266 22 T C 2.144 176.724 174.700 -0.201 0.000 1.037 22 T CA 1.224 63.137 62.100 -0.312 0.000 1.146 22 T CB -0.464 68.272 68.868 -0.220 0.000 0.865 22 T HN 0.229 nan 8.240 nan 0.000 0.435 23 L N 0.625 121.741 121.223 -0.179 0.000 2.131 23 L HA -0.026 4.314 4.340 0.000 0.000 0.210 23 L C 2.515 179.300 176.870 -0.141 0.000 1.092 23 L CA 0.828 55.602 54.840 -0.111 0.000 0.759 23 L CB -0.625 41.397 42.059 -0.062 0.000 0.903 23 L HN 0.236 nan 8.230 nan 0.000 0.435 24 L N -0.208 120.830 121.223 -0.309 0.000 2.017 24 L HA -0.259 4.081 4.340 0.000 0.000 0.208 24 L C 2.868 179.658 176.870 -0.134 0.000 1.073 24 L CA 1.553 56.233 54.840 -0.266 0.000 0.745 24 L CB -0.171 41.610 42.059 -0.464 0.000 0.894 24 L HN 0.254 nan 8.230 nan 0.000 0.432 25 R N -0.207 120.189 120.500 -0.173 0.000 2.092 25 R HA -0.165 4.175 4.340 0.000 0.000 0.231 25 R C 1.912 178.161 176.300 -0.086 0.000 1.119 25 R CA 1.700 57.726 56.100 -0.123 0.000 0.970 25 R CB -0.060 30.160 30.300 -0.134 0.000 0.864 25 R HN 0.420 nan 8.270 nan 0.000 0.440 26 D N -0.652 119.706 120.400 -0.070 0.000 2.077 26 D HA -0.229 4.411 4.640 0.000 0.000 0.193 26 D C 1.607 177.875 176.300 -0.053 0.000 0.989 26 D CA 1.379 55.352 54.000 -0.044 0.000 0.831 26 D CB -0.692 40.099 40.800 -0.015 0.000 0.979 26 D HN 0.190 nan 8.370 nan 0.000 0.449 27 Y N 1.723 121.971 120.300 -0.086 0.000 2.139 27 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 27 Y C 2.073 177.924 175.900 -0.082 0.000 1.179 27 Y CA 1.913 59.968 58.100 -0.075 0.000 1.161 27 Y CB -0.185 38.232 38.460 -0.072 0.000 0.970 27 Y HN -0.054 nan 8.280 nan 0.000 0.511 28 V N -2.233 117.619 119.914 -0.104 0.000 3.573 28 V HA 0.156 4.276 4.120 0.000 0.000 0.270 28 V C 0.711 176.686 176.094 -0.199 0.000 1.221 28 V CA 0.475 62.674 62.300 -0.169 0.000 1.163 28 V CB -0.864 30.936 31.823 -0.039 0.000 0.847 28 V HN 0.217 nan 8.190 nan 0.000 0.468 29 S N 1.921 117.498 115.700 -0.204 0.000 2.465 29 S HA 0.210 4.680 4.470 0.000 0.000 0.280 29 S C 1.541 176.008 174.600 -0.222 0.000 1.232 29 S CA 0.585 58.666 58.200 -0.198 0.000 1.066 29 S CB 1.171 64.265 63.200 -0.177 0.000 0.929 29 S HN 0.890 nan 8.310 nan 0.000 0.494 30 S N 4.035 119.613 115.700 -0.203 0.000 2.383 30 S HA -0.018 4.452 4.470 0.000 0.000 0.229 30 S C 1.668 176.175 174.600 -0.155 0.000 1.030 30 S CA 1.564 59.661 58.200 -0.171 0.000 1.002 30 S CB -0.466 62.664 63.200 -0.116 0.000 0.829 30 S HN 1.388 nan 8.310 nan 0.000 0.467 31 G N -0.168 108.512 108.800 -0.201 0.000 2.278 31 G HA2 -0.176 3.784 3.960 0.000 0.000 0.210 31 G HA3 -0.176 3.784 3.960 0.000 0.000 0.210 31 G C 0.196 175.026 174.900 -0.116 0.000 1.000 31 G CA 0.107 45.132 45.100 -0.125 0.000 0.635 31 G HN 0.827 nan 8.290 nan 0.000 0.495 32 S N 0.616 116.235 115.700 -0.134 0.000 2.610 32 S HA 0.826 5.296 4.470 0.000 0.000 0.273 32 S C -0.584 173.873 174.600 -0.238 0.000 1.274 32 S CA -0.134 58.046 58.200 -0.034 0.000 1.023 32 S CB 1.248 64.489 63.200 0.068 0.000 0.962 32 S HN 0.332 nan 8.310 nan 0.000 0.523 33 F N 0.558 120.507 119.950 -0.003 0.000 2.611 33 F HA 0.679 5.206 4.527 0.000 0.000 0.324 33 F C 0.427 176.194 175.800 -0.055 0.000 1.061 33 F CA -0.772 57.214 58.000 -0.023 0.000 0.954 33 F CB 1.942 40.935 39.000 -0.011 0.000 1.301 33 F HN 0.537 nan 8.300 nan 0.000 0.482 34 S N 0.854 116.625 115.700 0.118 0.000 2.619 34 S HA 0.436 4.906 4.470 0.000 0.000 0.280 34 S C -0.899 173.737 174.600 0.060 0.000 1.150 34 S CA -0.694 57.528 58.200 0.036 0.000 0.978 34 S CB 0.562 63.717 63.200 -0.075 0.000 1.041 34 S HN 0.737 nan 8.310 nan 0.000 0.485 35 N N 2.616 121.349 118.700 0.055 0.000 2.727 35 N HA -0.214 4.526 4.740 0.000 0.000 0.249 35 N C 0.755 176.305 175.510 0.067 0.000 1.048 35 N CA 1.372 54.455 53.050 0.054 0.000 0.714 35 N CB -1.406 37.122 38.487 0.068 0.000 0.959 35 N HN 1.784 nan 8.380 nan 0.000 0.544 36 A N -2.578 120.288 122.820 0.077 0.000 3.663 36 A HA -0.262 4.058 4.320 0.000 0.000 0.254 36 A C 0.365 178.076 177.584 0.213 0.000 1.037 36 A CA 1.092 53.158 52.037 0.048 0.000 1.450 36 A CB -1.991 17.008 19.000 -0.002 0.000 1.014 36 A HN 0.374 nan 8.150 nan 0.000 0.865 37 I N 1.151 121.863 120.570 0.237 0.000 2.353 37 I HA 0.411 4.581 4.170 0.000 0.000 0.293 37 I C -2.286 173.951 176.117 0.201 0.000 0.992 37 I CA -2.460 58.979 61.300 0.232 0.000 1.268 37 I CB 1.205 39.275 38.000 0.117 0.000 1.387 37 I HN -0.024 nan 8.210 nan 0.000 0.478 38 P HA 0.123 nan 4.420 nan 0.000 0.266 38 P C -0.944 176.250 177.300 -0.178 0.000 1.195 38 P CA 0.097 63.027 63.100 -0.283 0.000 0.768 38 P CB 0.468 32.020 31.700 -0.246 0.000 0.838 39 L N 3.404 124.488 121.223 -0.232 0.000 2.322 39 L HA 0.355 4.695 4.340 0.000 0.000 0.281 39 L C 0.532 177.364 176.870 -0.063 0.000 1.014 39 L CA -0.927 53.849 54.840 -0.106 0.000 0.815 39 L CB 0.862 42.882 42.059 -0.065 0.000 1.247 39 L HN 0.242 nan 8.230 nan 0.000 0.421 40 L N 1.260 122.475 121.223 -0.012 0.000 2.472 40 L HA 0.046 4.386 4.340 0.000 0.000 0.273 40 L C 0.882 177.756 176.870 0.006 0.000 1.254 40 L CA 0.184 55.016 54.840 -0.012 0.000 0.823 40 L CB 0.163 42.232 42.059 0.017 0.000 1.096 40 L HN 0.610 nan 8.230 nan 0.000 0.521 41 S N -0.005 115.636 115.700 -0.097 0.000 2.572 41 S HA 0.093 4.563 4.470 0.000 0.000 0.279 41 S C -0.219 174.216 174.600 -0.275 0.000 1.341 41 S CA -0.727 57.359 58.200 -0.191 0.000 1.043 41 S CB 0.646 63.727 63.200 -0.198 0.000 0.887 41 S HN 0.422 nan 8.310 nan 0.000 0.516 42 Q N 1.203 120.681 119.800 -0.536 0.000 2.443 42 Q HA 0.206 4.547 4.340 0.000 0.000 0.232 42 Q C 1.384 177.193 176.000 -0.318 0.000 1.026 42 Q CA -0.233 55.198 55.803 -0.620 0.000 0.924 42 Q CB 0.242 28.416 28.738 -0.940 0.000 1.256 42 Q HN 0.766 nan 8.270 nan 0.000 0.519 43 S N 0.885 116.445 115.700 -0.234 0.000 2.336 43 S HA -0.100 4.370 4.470 0.000 0.000 0.216 43 S C 1.966 176.479 174.600 -0.144 0.000 1.032 43 S CA 0.678 58.785 58.200 -0.154 0.000 0.973 43 S CB -1.301 61.837 63.200 -0.104 0.000 0.888 43 S HN 0.841 nan 8.310 nan 0.000 0.455 44 G N 2.192 110.910 108.800 -0.138 0.000 2.759 44 G HA2 -0.191 3.769 3.960 0.000 0.000 0.224 44 G HA3 -0.191 3.769 3.960 0.000 0.000 0.224 44 G C 1.177 176.001 174.900 -0.127 0.000 1.173 44 G CA 0.990 46.020 45.100 -0.117 0.000 0.770 44 G HN 0.950 nan 8.290 nan 0.000 0.626 45 G N 0.923 109.618 108.800 -0.175 0.000 3.325 45 G HA2 0.422 4.383 3.960 0.000 0.000 0.242 45 G HA3 0.422 4.383 3.960 0.000 0.000 0.242 45 G C 0.730 175.549 174.900 -0.135 0.000 1.120 45 G CA 0.261 45.271 45.100 -0.150 0.000 1.778 45 G HN 0.656 nan 8.290 nan 0.000 0.610 46 G N 0.235 108.966 108.800 -0.116 0.000 2.563 46 G HA2 0.405 4.366 3.960 0.000 0.000 0.295 46 G HA3 0.405 4.366 3.960 0.000 0.000 0.295 46 G C 0.682 175.536 174.900 -0.077 0.000 0.874 46 G CA 0.117 45.149 45.100 -0.114 0.000 1.642 46 G HN 0.480 nan 8.290 nan 0.000 0.483 47 G N 2.827 111.581 108.800 -0.077 0.000 4.637 47 G HA2 0.317 4.277 3.960 0.000 0.000 0.308 47 G HA3 0.317 4.277 3.960 0.000 0.000 0.308 47 G C 0.345 175.247 174.900 0.002 0.000 1.377 47 G CA -0.603 44.474 45.100 -0.039 0.000 1.176 47 G HN 0.620 nan 8.290 nan 0.000 0.601 48 E N 0.393 120.607 120.200 0.025 0.000 3.587 48 E HA -0.071 4.279 4.350 0.000 0.000 0.235 48 E C 0.917 177.595 176.600 0.130 0.000 0.912 48 E CA 0.935 57.392 56.400 0.095 0.000 0.933 48 E CB -0.308 29.468 29.700 0.126 0.000 0.865 48 E HN 0.606 nan 8.360 nan 0.000 0.567 49 A N 2.402 125.320 122.820 0.164 0.000 2.571 49 A HA 0.193 4.513 4.320 0.000 0.000 0.194 49 A C 1.181 178.886 177.584 0.202 0.000 1.772 49 A CA 0.215 52.398 52.037 0.243 0.000 1.517 49 A CB -0.119 18.975 19.000 0.156 0.000 1.337 49 A HN 0.541 nan 8.150 nan 0.000 0.362 50 G N 0.015 108.890 108.800 0.125 0.000 4.828 50 G HA2 0.434 4.394 3.960 0.000 0.000 0.294 50 G HA3 0.434 4.394 3.960 0.000 0.000 0.294 50 G C 0.346 175.289 174.900 0.071 0.000 1.288 50 G CA 0.580 45.773 45.100 0.154 0.000 0.987 50 G HN 0.355 nan 8.290 nan 0.000 0.587 51 R N -0.198 120.311 120.500 0.016 0.000 2.308 51 R HA 0.433 4.773 4.340 0.000 0.000 0.202 51 R C -0.730 175.276 176.300 -0.490 0.000 0.898 51 R CA -0.011 55.968 56.100 -0.202 0.000 1.046 51 R CB 0.013 30.195 30.300 -0.198 0.000 1.026 51 R HN 0.160 nan 8.270 nan 0.000 0.512 52 F N -0.853 119.102 119.950 0.009 0.000 2.574 52 F HA 0.446 4.973 4.527 0.000 0.000 0.313 52 F C -0.778 174.990 175.800 -0.055 0.000 1.130 52 F CA -1.078 56.905 58.000 -0.028 0.000 0.936 52 F CB 2.156 41.101 39.000 -0.092 0.000 1.219 52 F HN -0.287 nan 8.300 nan 0.000 0.445 53 V N 4.734 124.730 119.914 0.136 0.000 2.769 53 V HA 0.701 4.821 4.120 0.000 0.000 0.312 53 V C -1.593 174.506 176.094 0.008 0.000 1.058 53 V CA -0.676 61.600 62.300 -0.041 0.000 0.952 53 V CB 1.882 33.672 31.823 -0.055 0.000 1.019 53 V HN 0.522 nan 8.190 nan 0.000 0.445 54 L N 5.923 127.110 121.223 -0.060 0.000 2.305 54 L HA 0.595 4.935 4.340 0.000 0.000 0.284 54 L C -0.194 176.708 176.870 0.053 0.000 1.013 54 L CA -0.285 54.564 54.840 0.014 0.000 0.819 54 L CB 1.425 43.479 42.059 -0.008 0.000 1.227 54 L HN 0.468 nan 8.230 nan 0.000 0.417 55 V N 3.363 123.348 119.914 0.117 0.000 2.417 55 V HA 0.429 4.549 4.120 0.000 0.000 0.291 55 V C -0.039 176.123 176.094 0.112 0.000 1.024 55 V CA -0.679 61.727 62.300 0.178 0.000 0.861 55 V CB 1.968 33.953 31.823 0.268 0.000 0.985 55 V HN 0.751 nan 8.190 nan 0.000 0.436 56 E N 4.597 124.839 120.200 0.070 0.000 2.155 56 E HA 0.503 4.853 4.350 0.000 0.000 0.264 56 E C -1.769 174.790 176.600 -0.068 0.000 0.886 56 E CA -0.759 55.646 56.400 0.009 0.000 0.752 56 E CB 1.449 31.157 29.700 0.013 0.000 1.133 56 E HN 0.403 nan 8.360 nan 0.000 0.414 57 L N 3.531 124.700 121.223 -0.090 0.000 2.307 57 L HA 0.428 4.768 4.340 0.000 0.000 0.284 57 L C 0.053 176.865 176.870 -0.097 0.000 1.023 57 L CA -0.311 54.448 54.840 -0.134 0.000 0.810 57 L CB 1.669 43.651 42.059 -0.128 0.000 1.231 57 L HN 0.546 nan 8.230 nan 0.000 0.423 58 T N 2.863 117.362 114.554 -0.092 0.000 2.937 58 T HA 0.471 4.822 4.350 0.000 0.000 0.297 58 T C -0.243 174.420 174.700 -0.061 0.000 0.991 58 T CA -0.874 61.184 62.100 -0.070 0.000 0.990 58 T CB 0.615 69.452 68.868 -0.051 0.000 0.991 58 T HN 0.733 nan 8.240 nan 0.000 0.440 59 N N 2.803 121.471 118.700 -0.053 0.000 2.374 59 N HA 0.180 4.921 4.740 0.000 0.000 0.284 59 N C 1.203 176.701 175.510 -0.020 0.000 1.280 59 N CA -0.690 52.337 53.050 -0.038 0.000 0.963 59 N CB 0.667 39.136 38.487 -0.031 0.000 1.141 59 N HN 0.459 nan 8.380 nan 0.000 0.565 60 S N -1.278 114.415 115.700 -0.011 0.000 2.383 60 S HA -0.026 4.444 4.470 0.000 0.000 0.227 60 S C 1.600 176.204 174.600 0.006 0.000 1.026 60 S CA 1.071 59.270 58.200 -0.003 0.000 0.981 60 S CB -1.047 62.153 63.200 0.000 0.000 0.818 60 S HN 0.724 nan 8.310 nan 0.000 0.472 61 G N -0.940 107.868 108.800 0.014 0.000 3.379 61 G HA2 0.422 4.382 3.960 0.000 0.000 0.253 61 G HA3 0.422 4.382 3.960 0.000 0.000 0.253 61 G C 0.991 175.913 174.900 0.038 0.000 1.262 61 G CA 0.219 45.336 45.100 0.029 0.000 0.959 61 G HN 1.014 nan 8.290 nan 0.000 0.524 62 G N 0.203 109.015 108.800 0.020 0.000 2.212 62 G HA2 -0.297 3.664 3.960 0.000 0.000 0.266 62 G HA3 -0.297 3.664 3.960 0.000 0.000 0.266 62 G C 0.201 175.104 174.900 0.005 0.000 0.978 62 G CA 0.206 45.316 45.100 0.017 0.000 0.632 62 G HN 0.499 nan 8.290 nan 0.000 0.537 63 D N 0.799 121.197 120.400 -0.003 0.000 2.449 63 D HA 0.477 5.117 4.640 0.000 0.000 0.236 63 D C 0.762 177.009 176.300 -0.090 0.000 1.149 63 D CA 1.408 55.364 54.000 -0.073 0.000 0.878 63 D CB 1.022 41.742 40.800 -0.134 0.000 1.198 63 D HN 0.755 nan 8.370 nan 0.000 0.446 64 G N 0.145 108.877 108.800 -0.113 0.000 2.707 64 G HA2 0.583 4.543 3.960 0.000 0.000 0.299 64 G HA3 0.583 4.543 3.960 0.000 0.000 0.299 64 G C -0.681 174.160 174.900 -0.098 0.000 1.442 64 G CA -0.731 44.319 45.100 -0.083 0.000 1.009 64 G HN 0.500 nan 8.290 nan 0.000 0.515 65 I N -0.811 119.708 120.570 -0.085 0.000 2.934 65 I HA 0.928 5.098 4.170 0.000 0.000 0.306 65 I C -0.799 175.296 176.117 -0.037 0.000 1.110 65 I CA -0.800 60.462 61.300 -0.065 0.000 1.019 65 I CB 2.852 40.809 38.000 -0.070 0.000 1.227 65 I HN 0.284 nan 8.210 nan 0.000 0.434 66 T N 4.023 118.563 114.554 -0.024 0.000 2.937 66 T HA 0.500 4.850 4.350 0.000 0.000 0.297 66 T C -1.154 173.580 174.700 0.056 0.000 0.991 66 T CA -0.437 61.676 62.100 0.022 0.000 0.990 66 T CB 1.629 70.541 68.868 0.073 0.000 0.991 66 T HN 0.659 nan 8.240 nan 0.000 0.440 67 V N 2.843 122.819 119.914 0.103 0.000 2.630 67 V HA 0.946 5.066 4.120 0.000 0.000 0.305 67 V C -0.761 175.442 176.094 0.182 0.000 1.046 67 V CA -0.699 61.680 62.300 0.131 0.000 0.934 67 V CB 1.438 33.307 31.823 0.076 0.000 1.003 67 V HN 1.034 nan 8.190 nan 0.000 0.451 68 A N 6.960 129.896 122.820 0.194 0.000 2.304 68 A HA 0.813 5.133 4.320 0.000 0.000 0.314 68 A C -0.762 176.946 177.584 0.207 0.000 1.187 68 A CA -0.577 51.567 52.037 0.178 0.000 0.810 68 A CB 0.640 19.684 19.000 0.075 0.000 1.183 68 A HN 0.832 nan 8.150 nan 0.000 0.487 69 I N 2.039 122.742 120.570 0.221 0.000 2.336 69 I HA 0.179 4.349 4.170 0.000 0.000 0.292 69 I C -0.175 176.094 176.117 0.254 0.000 0.991 69 I CA -0.518 60.907 61.300 0.210 0.000 1.227 69 I CB 1.591 39.660 38.000 0.115 0.000 1.366 69 I HN 0.592 nan 8.210 nan 0.000 0.466 70 D N 5.793 126.323 120.400 0.218 0.000 2.363 70 D HA -0.005 4.635 4.640 0.000 0.000 0.263 70 D C 0.991 177.224 176.300 -0.112 0.000 1.258 70 D CA 0.339 54.303 54.000 -0.060 0.000 0.907 70 D CB 1.393 42.206 40.800 0.022 0.000 1.107 70 D HN 0.286 nan 8.370 nan 0.000 0.495 71 V N 3.710 123.518 119.914 -0.176 0.000 2.688 71 V HA -0.224 3.896 4.120 0.000 0.000 0.256 71 V C 2.278 178.293 176.094 -0.131 0.000 1.084 71 V CA 2.410 64.646 62.300 -0.107 0.000 1.103 71 V CB -0.496 31.270 31.823 -0.094 0.000 0.688 71 V HN 0.812 nan 8.190 nan 0.000 0.480 72 T N -1.747 112.702 114.554 -0.176 0.000 3.169 72 T HA 0.031 4.381 4.350 0.000 0.000 0.250 72 T C 0.876 175.506 174.700 -0.117 0.000 1.111 72 T CA 0.746 62.757 62.100 -0.149 0.000 1.010 72 T CB -0.258 68.502 68.868 -0.180 0.000 0.984 72 T HN 0.676 nan 8.240 nan 0.000 0.537 73 N N -0.727 117.902 118.700 -0.118 0.000 1.872 73 N HA 0.044 4.784 4.740 0.000 0.000 0.223 73 N C 0.368 175.818 175.510 -0.100 0.000 1.424 73 N CA -0.141 52.829 53.050 -0.133 0.000 0.710 73 N CB -0.626 37.515 38.487 -0.577 0.000 1.074 73 N HN 0.108 nan 8.380 nan 0.000 0.544 74 L N 0.579 121.774 121.223 -0.047 0.000 4.312 74 L HA -0.230 4.110 4.340 0.000 0.000 0.427 74 L C -0.916 176.020 176.870 0.109 0.000 1.149 74 L CA 0.750 55.575 54.840 -0.024 0.000 0.978 74 L CB -2.111 39.867 42.059 -0.136 0.000 1.963 74 L HN 0.315 nan 8.230 nan 0.000 0.970 75 Y N -0.864 119.413 120.300 -0.038 0.000 2.425 75 Y HA 0.354 4.904 4.550 0.000 0.000 0.331 75 Y C 0.984 176.904 175.900 0.032 0.000 1.157 75 Y CA -1.084 57.004 58.100 -0.020 0.000 1.372 75 Y CB 0.465 38.937 38.460 0.020 0.000 1.253 75 Y HN -0.224 nan 8.280 nan 0.000 0.536 76 V N 5.235 125.241 119.914 0.153 0.000 2.427 76 V HA 0.067 4.187 4.120 0.000 0.000 0.268 76 V C 0.797 176.973 176.094 0.136 0.000 1.046 76 V CA -0.132 62.242 62.300 0.123 0.000 0.970 76 V CB 0.550 32.408 31.823 0.058 0.000 1.001 76 V HN 0.749 nan 8.190 nan 0.000 0.476 77 V N 1.922 121.929 119.914 0.155 0.000 3.661 77 V HA 0.794 4.914 4.120 0.000 0.000 0.271 77 V C 0.579 176.666 176.094 -0.013 0.000 1.315 77 V CA 0.571 62.957 62.300 0.143 0.000 1.072 77 V CB -0.323 31.652 31.823 0.253 0.000 0.830 77 V HN 0.975 nan 8.190 nan 0.000 0.443 78 A N 0.224 123.015 122.820 -0.049 0.000 2.549 78 A HA 0.722 5.042 4.320 0.000 0.000 0.291 78 A C -1.541 176.039 177.584 -0.008 0.000 1.034 78 A CA -0.329 51.581 52.037 -0.212 0.000 0.655 78 A CB 0.768 19.283 19.000 -0.807 0.000 1.299 78 A HN 1.117 nan 8.150 nan 0.000 0.427 79 Y N -0.632 119.524 120.300 -0.239 0.000 2.609 79 Y HA 0.833 5.383 4.550 0.000 0.000 0.342 79 Y C -0.586 175.039 175.900 -0.459 0.000 1.058 79 Y CA -1.036 56.899 58.100 -0.275 0.000 1.055 79 Y CB 1.695 40.064 38.460 -0.151 0.000 1.292 79 Y HN 0.721 nan 8.280 nan 0.000 0.476 80 Q N 2.344 121.754 119.800 -0.650 0.000 2.464 80 Q HA 0.625 4.965 4.340 0.000 0.000 0.256 80 Q C -0.804 175.048 176.000 -0.246 0.000 1.020 80 Q CA -0.096 55.257 55.803 -0.749 0.000 0.716 80 Q CB 1.793 29.683 28.738 -1.412 0.000 1.230 80 Q HN 1.111 nan 8.270 nan 0.000 0.494 81 A N 3.166 125.962 122.820 -0.041 0.000 1.858 81 A HA 0.257 4.577 4.320 0.000 0.000 0.215 81 A C 1.277 178.839 177.584 -0.037 0.000 1.320 81 A CA 1.492 53.559 52.037 0.051 0.000 0.601 81 A CB -0.797 18.311 19.000 0.180 0.000 0.976 81 A HN 0.761 nan 8.150 nan 0.000 0.470 82 G N -2.365 106.429 108.800 -0.009 0.000 2.853 82 G HA2 0.282 4.242 3.960 0.000 0.000 0.202 82 G HA3 0.282 4.242 3.960 0.000 0.000 0.202 82 G C 1.123 176.010 174.900 -0.022 0.000 1.118 82 G CA 1.521 46.611 45.100 -0.015 0.000 0.831 82 G HN 1.394 nan 8.290 nan 0.000 0.613 83 S N -1.313 114.367 115.700 -0.033 0.000 2.874 83 S HA 0.311 4.781 4.470 0.000 0.000 0.257 83 S C 0.017 174.555 174.600 -0.103 0.000 0.975 83 S CA -0.292 57.880 58.200 -0.046 0.000 1.326 83 S CB 0.427 63.616 63.200 -0.019 0.000 1.215 83 S HN 0.126 nan 8.310 nan 0.000 0.679 84 Q N 1.845 121.554 119.800 -0.152 0.000 2.204 84 Q HA 0.670 5.010 4.340 0.000 0.000 0.254 84 Q C -0.819 174.862 176.000 -0.532 0.000 0.981 84 Q CA -0.068 55.515 55.803 -0.366 0.000 0.897 84 Q CB 1.867 30.379 28.738 -0.377 0.000 1.273 84 Q HN 0.496 nan 8.270 nan 0.000 0.464 85 S N 1.322 116.562 115.700 -0.767 0.000 2.750 85 S HA 0.536 5.006 4.470 0.000 0.000 0.276 85 S C -1.721 172.548 174.600 -0.552 0.000 1.165 85 S CA -0.610 57.263 58.200 -0.544 0.000 1.047 85 S CB 0.126 63.290 63.200 -0.060 0.000 1.056 85 S HN 0.385 nan 8.310 nan 0.000 0.481 86 Y N 2.950 122.983 120.300 -0.446 0.000 2.360 86 Y HA 0.740 5.291 4.550 0.000 0.000 0.337 86 Y C -0.526 175.234 175.900 -0.232 0.000 1.039 86 Y CA -1.397 56.510 58.100 -0.322 0.000 1.109 86 Y CB 0.924 39.064 38.460 -0.532 0.000 1.201 86 Y HN 0.616 nan 8.280 nan 0.000 0.458 87 F N 3.638 123.560 119.950 -0.047 0.000 2.553 87 F HA 0.489 5.016 4.527 0.000 0.000 0.335 87 F C -0.362 175.412 175.800 -0.044 0.000 1.148 87 F CA -1.242 56.746 58.000 -0.020 0.000 0.963 87 F CB 1.117 40.095 39.000 -0.037 0.000 1.217 87 F HN 0.335 nan 8.300 nan 0.000 0.441 88 L N 0.016 121.274 121.223 0.058 0.000 2.454 88 L HA 0.552 4.892 4.340 0.000 0.000 0.256 88 L C 0.740 177.637 176.870 0.045 0.000 1.136 88 L CA -1.025 53.790 54.840 -0.041 0.000 0.804 88 L CB 0.232 42.289 42.059 -0.003 0.000 1.181 88 L HN 0.453 nan 8.230 nan 0.000 0.469 89 S N 0.725 116.440 115.700 0.026 0.000 3.527 89 S HA 0.042 4.512 4.470 0.000 0.000 0.190 89 S C 0.895 175.569 174.600 0.124 0.000 0.886 89 S CA 0.100 58.344 58.200 0.074 0.000 1.270 89 S CB -1.949 61.283 63.200 0.052 0.000 1.507 89 S HN 0.877 nan 8.310 nan 0.000 0.517 90 G N 2.968 111.872 108.800 0.172 0.000 2.855 90 G HA2 0.228 4.188 3.960 0.000 0.000 0.248 90 G HA3 0.228 4.188 3.960 0.000 0.000 0.248 90 G C -2.116 172.909 174.900 0.209 0.000 1.243 90 G CA -1.060 44.177 45.100 0.228 0.000 0.881 90 G HN 0.375 nan 8.290 nan 0.000 0.598 91 P HA 0.163 nan 4.420 nan 0.000 0.267 91 P C 0.477 177.877 177.300 0.168 0.000 1.209 91 P CA 0.112 63.335 63.100 0.205 0.000 0.763 91 P CB 0.652 32.502 31.700 0.251 0.000 0.816 92 G N 2.091 110.959 108.800 0.113 0.000 2.726 92 G HA2 0.325 4.285 3.960 0.000 0.000 0.283 92 G HA3 0.325 4.285 3.960 0.000 0.000 0.283 92 G C 0.890 175.830 174.900 0.067 0.000 0.689 92 G CA 0.232 45.379 45.100 0.078 0.000 2.087 92 G HN 0.801 nan 8.290 nan 0.000 0.546 93 G N 2.150 110.994 108.800 0.074 0.000 4.616 93 G HA2 0.122 4.082 3.960 0.000 0.000 0.214 93 G HA3 0.122 4.082 3.960 0.000 0.000 0.214 93 G C 0.682 175.619 174.900 0.062 0.000 0.653 93 G CA 0.052 45.191 45.100 0.064 0.000 0.816 93 G HN 0.863 nan 8.290 nan 0.000 0.601 94 R N -0.117 120.424 120.500 0.068 0.000 3.366 94 R HA 0.056 4.396 4.340 0.000 0.000 0.641 94 R C 0.406 176.730 176.300 0.040 0.000 0.241 94 R CA 1.309 57.433 56.100 0.041 0.000 1.970 94 R CB -1.587 28.585 30.300 -0.213 0.000 0.826 94 R HN 2.091 nan 8.270 nan 0.000 0.637 95 G N -2.371 106.469 108.800 0.066 0.000 2.326 95 G HA2 0.482 4.442 3.960 0.000 0.000 0.478 95 G HA3 0.482 4.442 3.960 0.000 0.000 0.478 95 G C 0.408 175.228 174.900 -0.132 0.000 1.551 95 G CA 0.681 45.769 45.100 -0.019 0.000 0.946 95 G HN 1.771 nan 8.290 nan 0.000 0.671 96 G N -0.597 108.107 108.800 -0.160 0.000 2.612 96 G HA2 -0.014 3.946 3.960 0.000 0.000 0.200 96 G HA3 -0.014 3.946 3.960 0.000 0.000 0.200 96 G C 0.385 175.017 174.900 -0.446 0.000 1.053 96 G CA 0.407 45.258 45.100 -0.415 0.000 0.707 96 G HN 1.498 nan 8.290 nan 0.000 0.497 97 F N 3.720 123.699 119.950 0.047 0.000 2.567 97 F HA 0.403 4.930 4.527 0.000 0.000 0.352 97 F C 2.063 177.879 175.800 0.026 0.000 1.229 97 F CA 0.556 58.571 58.000 0.026 0.000 1.228 97 F CB 0.466 39.469 39.000 0.006 0.000 1.568 97 F HN 0.238 nan 8.300 nan 0.000 0.634 98 T N -1.024 113.592 114.554 0.103 0.000 2.708 98 T HA -0.113 4.237 4.350 0.000 0.000 0.266 98 T C 1.667 176.397 174.700 0.051 0.000 1.037 98 T CA 1.042 63.177 62.100 0.059 0.000 1.146 98 T CB -0.549 68.340 68.868 0.036 0.000 0.865 98 T HN 0.531 nan 8.240 nan 0.000 0.435 99 G N 2.439 111.274 108.800 0.059 0.000 3.458 99 G HA2 0.466 4.426 3.960 0.000 0.000 0.256 99 G HA3 0.466 4.426 3.960 0.000 0.000 0.256 99 G C -0.030 174.882 174.900 0.021 0.000 0.938 99 G CA -0.009 45.110 45.100 0.031 0.000 1.890 99 G HN 0.930 nan 8.290 nan 0.000 0.639 100 T N -3.343 111.216 114.554 0.009 0.000 2.853 100 T HA 0.400 4.750 4.350 0.000 0.000 0.311 100 T C -0.231 174.432 174.700 -0.062 0.000 1.307 100 T CA -0.646 61.441 62.100 -0.023 0.000 1.019 100 T CB 1.686 70.546 68.868 -0.015 0.000 1.264 100 T HN -0.093 nan 8.240 nan 0.000 0.497 101 T N 3.062 117.549 114.554 -0.112 0.000 3.474 101 T HA 0.266 4.616 4.350 0.000 0.000 0.270 101 T C 0.442 175.022 174.700 -0.200 0.000 1.079 101 T CA -0.517 61.499 62.100 -0.140 0.000 1.110 101 T CB -0.724 68.062 68.868 -0.137 0.000 1.087 101 T HN 0.545 nan 8.240 nan 0.000 0.784 102 R N 2.455 122.871 120.500 -0.141 0.000 2.486 102 R HA 0.186 4.526 4.340 0.000 0.000 0.304 102 R C 0.173 176.372 176.300 -0.169 0.000 0.913 102 R CA 0.286 56.301 56.100 -0.143 0.000 1.124 102 R CB -0.191 29.980 30.300 -0.214 0.000 0.891 102 R HN 0.507 nan 8.270 nan 0.000 0.410 103 S N 0.789 116.404 115.700 -0.142 0.000 2.546 103 S HA 0.470 4.940 4.470 0.000 0.000 0.274 103 S C -0.880 173.719 174.600 -0.001 0.000 1.121 103 S CA -1.141 56.990 58.200 -0.115 0.000 0.887 103 S CB 2.286 65.385 63.200 -0.169 0.000 1.094 103 S HN 0.384 nan 8.310 nan 0.000 0.474 104 S N 2.409 118.106 115.700 -0.005 0.000 2.433 104 S HA 0.501 4.971 4.470 0.000 0.000 0.310 104 S C -0.276 174.280 174.600 -0.072 0.000 1.097 104 S CA -0.740 57.458 58.200 -0.004 0.000 1.103 104 S CB 0.192 63.371 63.200 -0.034 0.000 0.992 104 S HN 0.446 nan 8.310 nan 0.000 0.469 105 L N 4.742 125.859 121.223 -0.176 0.000 2.466 105 L HA 0.371 4.712 4.340 0.000 0.000 0.257 105 L C -1.238 175.330 176.870 -0.504 0.000 1.189 105 L CA -1.918 52.644 54.840 -0.464 0.000 0.813 105 L CB -0.564 40.917 42.059 -0.963 0.000 1.118 105 L HN 0.368 nan 8.230 nan 0.000 0.471 106 P HA 0.054 nan 4.420 nan 0.000 0.251 106 P C -0.371 176.739 177.300 -0.316 0.000 1.223 106 P CA 0.422 63.320 63.100 -0.336 0.000 0.796 106 P CB 0.153 31.730 31.700 -0.206 0.000 1.068 107 F N -0.005 119.750 119.950 -0.324 0.000 2.509 107 F HA 0.637 5.164 4.527 0.000 0.000 0.334 107 F C 0.210 175.962 175.800 -0.079 0.000 1.060 107 F CA -1.773 56.095 58.000 -0.221 0.000 0.997 107 F CB -0.033 38.742 39.000 -0.375 0.000 1.271 107 F HN -0.293 nan 8.300 nan 0.000 0.488 108 N N -0.394 118.447 118.700 0.235 0.000 2.671 108 N HA 0.375 5.116 4.740 0.000 0.000 0.303 108 N C 0.898 176.493 175.510 0.143 0.000 1.277 108 N CA -0.357 52.801 53.050 0.180 0.000 0.933 108 N CB 0.152 38.685 38.487 0.078 0.000 1.190 108 N HN 0.861 nan 8.380 nan 0.000 0.600 109 G N 0.120 108.910 108.800 -0.017 0.000 2.491 109 G HA2 -0.292 3.669 3.960 0.000 0.000 0.218 109 G HA3 -0.292 3.669 3.960 0.000 0.000 0.218 109 G C 0.522 175.213 174.900 -0.348 0.000 1.180 109 G CA 1.409 46.373 45.100 -0.227 0.000 0.774 109 G HN 0.902 nan 8.290 nan 0.000 0.562 110 S N -0.121 115.385 115.700 -0.323 0.000 4.045 110 S HA -0.195 4.275 4.470 0.000 0.000 0.485 110 S C 1.234 175.759 174.600 -0.126 0.000 1.097 110 S CA 0.217 58.290 58.200 -0.213 0.000 0.930 110 S CB -0.257 62.909 63.200 -0.056 0.000 0.685 110 S HN 0.315 nan 8.310 nan 0.000 0.484 111 Y N 5.605 125.873 120.300 -0.053 0.000 2.165 111 Y HA -0.013 4.537 4.550 0.000 0.000 0.286 111 Y C -0.258 175.631 175.900 -0.018 0.000 1.155 111 Y CA 1.580 59.656 58.100 -0.041 0.000 1.164 111 Y CB -1.794 36.648 38.460 -0.029 0.000 0.978 111 Y HN 0.602 nan 8.280 nan 0.000 0.513 112 P HA -0.102 nan 4.420 nan 0.000 0.217 112 P C 0.998 178.351 177.300 0.089 0.000 1.151 112 P CA 2.017 65.178 63.100 0.101 0.000 0.828 112 P CB 0.113 31.863 31.700 0.083 0.000 0.788 113 D N -1.076 119.384 120.400 0.099 0.000 2.110 113 D HA -0.098 4.542 4.640 0.000 0.000 0.202 113 D C 1.825 178.231 176.300 0.176 0.000 0.975 113 D CA 0.461 54.549 54.000 0.146 0.000 0.839 113 D CB -0.735 40.159 40.800 0.157 0.000 0.996 113 D HN -0.217 nan 8.370 nan 0.000 0.464 114 L N 0.903 122.175 121.223 0.081 0.000 2.129 114 L HA -0.149 4.191 4.340 0.000 0.000 0.212 114 L C 1.675 178.554 176.870 0.015 0.000 1.087 114 L CA 1.708 56.525 54.840 -0.037 0.000 0.757 114 L CB -0.576 41.411 42.059 -0.120 0.000 0.896 114 L HN 0.037 nan 8.230 nan 0.000 0.434 115 E N -1.055 119.178 120.200 0.055 0.000 2.208 115 E HA -0.182 4.169 4.350 0.000 0.000 0.193 115 E C 2.144 178.740 176.600 -0.006 0.000 0.988 115 E CA 0.602 57.014 56.400 0.019 0.000 0.828 115 E CB -0.273 29.437 29.700 0.017 0.000 0.763 115 E HN 0.575 nan 8.360 nan 0.000 0.478 116 Q N -0.779 119.021 119.800 0.001 0.000 2.112 116 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 116 Q C 1.300 177.099 176.000 -0.336 0.000 0.987 116 Q CA 1.704 57.424 55.803 -0.138 0.000 0.858 116 Q CB -0.101 28.567 28.738 -0.117 0.000 0.905 116 Q HN 0.403 nan 8.270 nan 0.000 0.420 117 Y N -2.542 117.744 120.300 -0.023 0.000 2.441 117 Y HA 0.194 4.744 4.550 0.000 0.000 0.288 117 Y C 2.195 178.043 175.900 -0.086 0.000 1.118 117 Y CA 0.574 58.654 58.100 -0.033 0.000 1.215 117 Y CB -0.376 38.065 38.460 -0.032 0.000 1.118 117 Y HN 0.114 nan 8.280 nan 0.000 0.547 118 G N -0.219 108.595 108.800 0.024 0.000 2.394 118 G HA2 0.303 4.263 3.960 0.000 0.000 0.215 118 G HA3 0.303 4.263 3.960 0.000 0.000 0.215 118 G C 0.699 175.575 174.900 -0.040 0.000 1.165 118 G CA 0.723 45.792 45.100 -0.051 0.000 0.784 118 G HN 0.650 nan 8.290 nan 0.000 0.535 119 G N -1.235 107.543 108.800 -0.037 0.000 2.619 119 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 119 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 119 G C -0.486 174.388 174.900 -0.045 0.000 1.256 119 G CA -0.561 44.513 45.100 -0.043 0.000 0.826 119 G HN 0.422 nan 8.290 nan 0.000 0.619 120 Q N 0.533 120.305 119.800 -0.047 0.000 2.520 120 Q HA -0.029 4.311 4.340 0.000 0.000 0.320 120 Q C 1.830 177.786 176.000 -0.073 0.000 1.104 120 Q CA 0.810 56.579 55.803 -0.056 0.000 1.062 120 Q CB 0.121 28.828 28.738 -0.052 0.000 1.005 120 Q HN 0.722 nan 8.270 nan 0.000 0.390 121 R N 2.644 123.087 120.500 -0.095 0.000 2.303 121 R HA -0.186 4.154 4.340 0.000 0.000 0.225 121 R C 1.785 178.014 176.300 -0.119 0.000 1.114 121 R CA 1.436 57.464 56.100 -0.119 0.000 1.007 121 R CB -0.304 29.885 30.300 -0.185 0.000 0.861 121 R HN 0.580 nan 8.270 nan 0.000 0.471 122 K N 1.381 121.721 120.400 -0.100 0.000 2.365 122 K HA -0.139 4.181 4.320 0.000 0.000 0.199 122 K C 0.820 177.377 176.600 -0.071 0.000 1.045 122 K CA 1.097 57.336 56.287 -0.080 0.000 0.962 122 K CB 0.195 32.656 32.500 -0.064 0.000 0.759 122 K HN 0.374 nan 8.250 nan 0.000 0.469 123 Q N 0.899 120.654 119.800 -0.075 0.000 2.135 123 Q HA 0.334 4.674 4.340 0.000 0.000 0.231 123 Q C -0.352 175.598 176.000 -0.085 0.000 0.817 123 Q CA -0.214 55.547 55.803 -0.069 0.000 1.073 123 Q CB 0.381 29.087 28.738 -0.054 0.000 1.176 123 Q HN 0.234 nan 8.270 nan 0.000 0.478 124 I N 2.781 123.286 120.570 -0.107 0.000 2.359 124 I HA 0.336 4.506 4.170 0.000 0.000 0.284 124 I C -2.354 173.656 176.117 -0.177 0.000 1.018 124 I CA -2.335 58.891 61.300 -0.124 0.000 1.173 124 I CB 1.384 39.314 38.000 -0.117 0.000 1.326 124 I HN -0.190 nan 8.210 nan 0.000 0.462 125 P HA 0.060 nan 4.420 nan 0.000 0.264 125 P C -0.756 176.321 177.300 -0.372 0.000 1.179 125 P CA 0.445 63.387 63.100 -0.264 0.000 0.763 125 P CB 0.501 32.090 31.700 -0.186 0.000 0.806 126 L N 1.721 122.537 121.223 -0.677 0.000 2.286 126 L HA 0.933 5.273 4.340 0.000 0.000 0.265 126 L C 0.796 177.273 176.870 -0.654 0.000 1.012 126 L CA -0.630 53.723 54.840 -0.812 0.000 0.818 126 L CB 1.942 43.280 42.059 -1.201 0.000 1.337 126 L HN 0.594 nan 8.230 nan 0.000 0.438 127 G N -0.316 108.316 108.800 -0.280 0.000 2.352 127 G HA2 0.128 4.088 3.960 0.000 0.000 0.302 127 G HA3 0.128 4.088 3.960 0.000 0.000 0.302 127 G C 0.061 174.946 174.900 -0.024 0.000 1.370 127 G CA -0.415 44.669 45.100 -0.027 0.000 0.918 127 G HN 0.546 nan 8.290 nan 0.000 0.610 128 I N -0.991 119.581 120.570 0.003 0.000 2.163 128 I HA -0.026 4.144 4.170 0.000 0.000 0.240 128 I C 2.024 178.122 176.117 -0.031 0.000 1.081 128 I CA 1.786 63.073 61.300 -0.022 0.000 1.353 128 I CB -0.821 37.173 38.000 -0.010 0.000 1.054 128 I HN 0.380 nan 8.210 nan 0.000 0.407 129 D N 1.169 121.556 120.400 -0.021 0.000 2.170 129 D HA -0.238 4.402 4.640 0.000 0.000 0.193 129 D C 2.254 178.525 176.300 -0.048 0.000 1.004 129 D CA 1.728 55.711 54.000 -0.028 0.000 0.860 129 D CB -0.255 40.531 40.800 -0.024 0.000 0.931 129 D HN 0.425 nan 8.370 nan 0.000 0.448 130 Q N -0.711 119.048 119.800 -0.070 0.000 2.245 130 Q HA 0.062 4.402 4.340 0.000 0.000 0.201 130 Q C 1.901 177.849 176.000 -0.087 0.000 0.955 130 Q CA 0.224 55.973 55.803 -0.090 0.000 0.870 130 Q CB -0.113 28.546 28.738 -0.131 0.000 0.945 130 Q HN 0.239 nan 8.270 nan 0.000 0.461 131 L N -0.287 120.890 121.223 -0.076 0.000 2.068 131 L HA 0.022 4.362 4.340 0.000 0.000 0.204 131 L C 1.714 178.543 176.870 -0.069 0.000 1.076 131 L CA 1.430 56.228 54.840 -0.070 0.000 0.753 131 L CB -0.271 41.754 42.059 -0.056 0.000 0.910 131 L HN 0.195 nan 8.230 nan 0.000 0.439 132 I N -1.000 119.536 120.570 -0.057 0.000 2.252 132 I HA -0.294 3.876 4.170 0.000 0.000 0.245 132 I C 2.319 178.405 176.117 -0.052 0.000 1.102 132 I CA 0.952 62.221 61.300 -0.051 0.000 1.385 132 I CB -0.282 37.697 38.000 -0.034 0.000 1.064 132 I HN 0.309 nan 8.210 nan 0.000 0.414 133 Q N 0.257 120.026 119.800 -0.051 0.000 2.224 133 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 133 Q C 2.357 178.315 176.000 -0.070 0.000 0.970 133 Q CA 1.365 57.139 55.803 -0.049 0.000 0.865 133 Q CB -0.055 28.654 28.738 -0.047 0.000 0.922 133 Q HN 0.324 nan 8.270 nan 0.000 0.445 134 S N -0.744 114.902 115.700 -0.090 0.000 2.425 134 S HA -0.077 4.394 4.470 0.000 0.000 0.225 134 S C 1.939 176.455 174.600 -0.140 0.000 1.024 134 S CA 0.822 58.949 58.200 -0.122 0.000 0.951 134 S CB -0.095 63.026 63.200 -0.130 0.000 0.796 134 S HN 0.465 nan 8.310 nan 0.000 0.498 135 V N 0.399 120.242 119.914 -0.118 0.000 2.358 135 V HA -0.131 3.989 4.120 0.000 0.000 0.246 135 V C 2.036 178.041 176.094 -0.148 0.000 1.047 135 V CA 2.159 64.378 62.300 -0.135 0.000 1.035 135 V CB -1.838 29.916 31.823 -0.115 0.000 0.658 135 V HN 0.353 nan 8.190 nan 0.000 0.452 136 T N 1.521 116.015 114.554 -0.100 0.000 2.684 136 T HA -0.076 4.274 4.350 0.000 0.000 0.267 136 T C 2.134 176.803 174.700 -0.052 0.000 1.036 136 T CA 2.189 64.252 62.100 -0.062 0.000 1.148 136 T CB -0.723 68.163 68.868 0.031 0.000 0.863 136 T HN 0.792 nan 8.240 nan 0.000 0.436 137 A N 0.604 123.390 122.820 -0.057 0.000 2.121 137 A HA 0.150 4.470 4.320 0.000 0.000 0.218 137 A C 2.118 179.653 177.584 -0.083 0.000 1.154 137 A CA 0.910 52.922 52.037 -0.043 0.000 0.679 137 A CB -0.584 18.381 19.000 -0.059 0.000 0.795 137 A HN 0.508 nan 8.150 nan 0.000 0.458 138 L N -1.713 119.418 121.223 -0.152 0.000 2.513 138 L HA 0.069 4.409 4.340 0.000 0.000 0.222 138 L C 2.219 179.012 176.870 -0.129 0.000 1.096 138 L CA 0.603 55.344 54.840 -0.166 0.000 0.857 138 L CB -0.081 41.770 42.059 -0.347 0.000 1.026 138 L HN 0.212 nan 8.230 nan 0.000 0.469 139 K N 1.059 121.292 120.400 -0.280 0.000 2.097 139 K HA -0.058 4.262 4.320 0.000 0.000 0.206 139 K C 0.072 176.342 176.600 -0.549 0.000 1.049 139 K CA 1.311 57.256 56.287 -0.569 0.000 0.933 139 K CB -0.004 31.851 32.500 -1.075 0.000 0.717 139 K HN -0.052 nan 8.250 nan 0.000 0.442 140 F N 0.373 120.335 119.950 0.021 0.000 2.522 140 F HA 0.408 4.935 4.527 0.000 0.000 0.324 140 F C -2.071 173.743 175.800 0.024 0.000 1.077 140 F CA -3.327 54.689 58.000 0.026 0.000 0.944 140 F CB 0.849 39.856 39.000 0.011 0.000 1.175 140 F HN -0.184 nan 8.300 nan 0.000 0.468 141 P HA 0.489 nan 4.420 nan 0.000 0.282 141 P C 0.008 177.371 177.300 0.104 0.000 1.274 141 P CA 0.043 63.231 63.100 0.148 0.000 0.770 141 P CB 1.076 32.870 31.700 0.156 0.000 0.867 142 G N 1.003 109.848 108.800 0.074 0.000 3.074 142 G HA2 0.566 4.526 3.960 0.000 0.000 0.127 142 G HA3 0.566 4.526 3.960 0.000 0.000 0.127 142 G C -1.138 173.787 174.900 0.042 0.000 1.216 142 G CA 0.208 45.339 45.100 0.053 0.000 1.390 142 G HN 0.912 nan 8.290 nan 0.000 0.676 143 S N -2.351 113.369 115.700 0.034 0.000 2.841 143 S HA 0.446 4.917 4.470 0.000 0.000 0.283 143 S C 0.317 174.949 174.600 0.053 0.000 0.839 143 S CA 0.850 59.075 58.200 0.042 0.000 0.843 143 S CB 0.664 63.895 63.200 0.053 0.000 1.059 143 S HN 2.132 nan 8.310 nan 0.000 0.502 144 T N 1.896 116.496 114.554 0.077 0.000 12.996 144 T HA -0.395 3.955 4.350 0.000 0.000 0.419 144 T C 1.614 176.407 174.700 0.154 0.000 1.441 144 T CA 2.353 64.530 62.100 0.130 0.000 2.368 144 T CB -1.408 67.557 68.868 0.162 0.000 2.821 144 T HN 1.024 nan 8.240 nan 0.000 0.685 145 R N 1.065 121.657 120.500 0.154 0.000 2.140 145 R HA -0.175 4.165 4.340 0.000 0.000 0.250 145 R C 2.112 178.429 176.300 0.027 0.000 1.150 145 R CA 2.779 58.943 56.100 0.107 0.000 0.966 145 R CB -1.275 29.078 30.300 0.089 0.000 0.869 145 R HN 0.703 nan 8.270 nan 0.000 0.445 146 T N -0.581 113.980 114.554 0.011 0.000 2.822 146 T HA -0.123 4.228 4.350 0.000 0.000 0.270 146 T C 1.574 176.241 174.700 -0.055 0.000 1.064 146 T CA 1.449 63.533 62.100 -0.027 0.000 1.131 146 T CB -0.318 68.538 68.868 -0.021 0.000 0.858 146 T HN 0.612 nan 8.240 nan 0.000 0.483 147 G N 0.420 109.210 108.800 -0.017 0.000 2.459 147 G HA2 0.237 4.197 3.960 0.000 0.000 0.213 147 G HA3 0.237 4.197 3.960 0.000 0.000 0.213 147 G C 1.792 176.632 174.900 -0.099 0.000 1.155 147 G CA 0.601 45.685 45.100 -0.026 0.000 0.811 147 G HN 0.527 nan 8.290 nan 0.000 0.534 148 A N 0.996 123.687 122.820 -0.215 0.000 1.865 148 A HA -0.049 4.271 4.320 0.000 0.000 0.217 148 A C 2.304 179.696 177.584 -0.320 0.000 1.191 148 A CA 1.772 53.440 52.037 -0.615 0.000 0.623 148 A CB -0.484 18.186 19.000 -0.550 0.000 0.826 148 A HN 0.249 nan 8.150 nan 0.000 0.444 149 R N 0.057 120.449 120.500 -0.181 0.000 2.193 149 R HA -0.069 4.271 4.340 0.000 0.000 0.229 149 R C 1.647 177.859 176.300 -0.147 0.000 1.110 149 R CA 1.607 57.623 56.100 -0.139 0.000 0.988 149 R CB -0.250 29.992 30.300 -0.097 0.000 0.871 149 R HN 0.544 nan 8.270 nan 0.000 0.458 150 S N 0.190 115.788 115.700 -0.170 0.000 2.503 150 S HA 0.053 4.523 4.470 0.000 0.000 0.217 150 S C 1.678 176.165 174.600 -0.189 0.000 0.999 150 S CA -0.055 58.038 58.200 -0.178 0.000 0.914 150 S CB 0.164 63.235 63.200 -0.214 0.000 0.782 150 S HN 0.137 nan 8.310 nan 0.000 0.520 151 I N 2.094 122.541 120.570 -0.205 0.000 2.235 151 I HA -0.007 4.163 4.170 0.000 0.000 0.241 151 I C 2.168 178.206 176.117 -0.131 0.000 1.085 151 I CA 0.879 62.074 61.300 -0.176 0.000 1.378 151 I CB -1.460 36.442 38.000 -0.162 0.000 1.076 151 I HN 0.251 nan 8.210 nan 0.000 0.415 152 L N 0.354 121.500 121.223 -0.129 0.000 1.978 152 L HA -0.294 4.046 4.340 0.000 0.000 0.218 152 L C 2.608 179.451 176.870 -0.046 0.000 1.075 152 L CA 1.775 56.586 54.840 -0.048 0.000 0.767 152 L CB -0.647 41.387 42.059 -0.041 0.000 0.890 152 L HN 0.141 nan 8.230 nan 0.000 0.434 153 I N -0.677 119.842 120.570 -0.085 0.000 2.151 153 I HA -0.351 3.819 4.170 0.000 0.000 0.243 153 I C 2.462 178.552 176.117 -0.045 0.000 1.080 153 I CA 1.373 62.623 61.300 -0.082 0.000 1.339 153 I CB -0.353 37.581 38.000 -0.110 0.000 1.039 153 I HN 0.201 nan 8.210 nan 0.000 0.409 154 L N 0.062 121.253 121.223 -0.052 0.000 1.970 154 L HA -0.253 4.087 4.340 0.000 0.000 0.212 154 L C 2.612 179.493 176.870 0.019 0.000 1.071 154 L CA 1.926 56.754 54.840 -0.019 0.000 0.751 154 L CB -0.661 41.363 42.059 -0.059 0.000 0.889 154 L HN 0.260 nan 8.230 nan 0.000 0.432 155 I N -0.578 119.989 120.570 -0.005 0.000 2.208 155 I HA -0.350 3.820 4.170 0.000 0.000 0.245 155 I C 2.709 178.858 176.117 0.055 0.000 1.097 155 I CA 1.405 62.704 61.300 -0.001 0.000 1.363 155 I CB -0.333 37.634 38.000 -0.056 0.000 1.051 155 I HN 0.389 nan 8.210 nan 0.000 0.413 156 Q N 0.280 120.131 119.800 0.085 0.000 2.050 156 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 156 Q C 2.160 178.245 176.000 0.142 0.000 0.980 156 Q CA 1.458 57.329 55.803 0.113 0.000 0.840 156 Q CB -0.071 28.709 28.738 0.070 0.000 0.898 156 Q HN 0.536 nan 8.270 nan 0.000 0.424 157 M N -0.628 119.061 119.600 0.148 0.000 2.618 157 M HA 0.093 4.573 4.480 0.000 0.000 0.240 157 M C 1.125 177.621 176.300 0.327 0.000 1.123 157 M CA 0.789 56.247 55.300 0.262 0.000 1.060 157 M CB 0.305 33.019 32.600 0.191 0.000 1.535 157 M HN 0.214 nan 8.290 nan 0.000 0.507 158 I N -2.072 118.620 120.570 0.203 0.000 3.620 158 I HA 0.017 4.187 4.170 0.000 0.000 0.255 158 I C 2.063 178.208 176.117 0.046 0.000 1.124 158 I CA 0.183 61.591 61.300 0.179 0.000 1.526 158 I CB -0.133 38.000 38.000 0.223 0.000 1.681 158 I HN -0.031 nan 8.210 nan 0.000 0.420 159 S N 0.767 116.477 115.700 0.016 0.000 2.345 159 S HA -0.142 4.328 4.470 0.000 0.000 0.220 159 S C 1.797 176.325 174.600 -0.120 0.000 1.031 159 S CA 1.535 59.695 58.200 -0.066 0.000 0.996 159 S CB -0.128 63.032 63.200 -0.067 0.000 0.882 159 S HN 0.280 nan 8.310 nan 0.000 0.445 160 E N 1.493 121.666 120.200 -0.046 0.000 2.118 160 E HA -0.026 4.324 4.350 0.000 0.000 0.195 160 E C 1.764 178.413 176.600 0.083 0.000 0.992 160 E CA 1.057 57.471 56.400 0.023 0.000 0.804 160 E CB -0.479 29.302 29.700 0.136 0.000 0.741 160 E HN 0.464 nan 8.360 nan 0.000 0.458 161 A N -0.598 122.286 122.820 0.107 0.000 2.276 161 A HA 0.341 4.661 4.320 0.000 0.000 0.212 161 A C 1.671 179.270 177.584 0.025 0.000 1.230 161 A CA 1.037 53.163 52.037 0.148 0.000 0.844 161 A CB -0.090 19.064 19.000 0.255 0.000 0.860 161 A HN 0.167 nan 8.150 nan 0.000 0.486 162 A N -0.914 121.867 122.820 -0.064 0.000 2.242 162 A HA 0.248 4.569 4.320 0.000 0.000 0.205 162 A C 1.926 179.426 177.584 -0.141 0.000 1.353 162 A CA 0.124 52.088 52.037 -0.121 0.000 1.005 162 A CB 0.127 19.030 19.000 -0.162 0.000 1.127 162 A HN 0.384 nan 8.150 nan 0.000 0.498 163 R N -1.303 119.042 120.500 -0.258 0.000 2.100 163 R HA 0.176 4.517 4.340 0.000 0.000 0.220 163 R C -0.772 175.196 176.300 -0.552 0.000 1.091 163 R CA 0.827 56.631 56.100 -0.494 0.000 0.986 163 R CB 0.019 29.701 30.300 -1.030 0.000 0.888 163 R HN 0.406 nan 8.270 nan 0.000 0.444 164 F N 0.474 120.465 119.950 0.068 0.000 2.539 164 F HA 0.318 4.845 4.527 0.000 0.000 0.328 164 F C 0.732 176.611 175.800 0.132 0.000 1.148 164 F CA -1.460 56.600 58.000 0.100 0.000 0.940 164 F CB 1.206 40.250 39.000 0.072 0.000 1.194 164 F HN -0.256 nan 8.300 nan 0.000 0.438 165 N N 3.876 122.786 118.700 0.351 0.000 2.061 165 N HA -0.137 4.604 4.740 0.000 0.000 0.193 165 N C -0.843 174.861 175.510 0.323 0.000 1.030 165 N CA 1.773 55.021 53.050 0.330 0.000 0.856 165 N CB -0.807 37.801 38.487 0.202 0.000 1.023 165 N HN 0.357 nan 8.380 nan 0.000 0.424 166 P HA -0.125 nan 4.420 nan 0.000 0.215 166 P C 1.764 179.231 177.300 0.278 0.000 1.157 166 P CA 1.163 64.384 63.100 0.202 0.000 0.874 166 P CB -0.067 31.749 31.700 0.193 0.000 0.790 167 I N -1.078 119.664 120.570 0.287 0.000 2.163 167 I HA -0.200 3.970 4.170 0.000 0.000 0.240 167 I C 2.678 179.019 176.117 0.372 0.000 1.081 167 I CA 1.055 62.536 61.300 0.302 0.000 1.353 167 I CB -0.643 37.533 38.000 0.293 0.000 1.054 167 I HN -0.115 nan 8.210 nan 0.000 0.407 168 L N 0.100 121.557 121.223 0.389 0.000 2.012 168 L HA -0.291 4.049 4.340 0.000 0.000 0.210 168 L C 2.534 179.742 176.870 0.564 0.000 1.073 168 L CA 1.940 57.046 54.840 0.443 0.000 0.748 168 L CB -0.432 41.823 42.059 0.327 0.000 0.891 168 L HN 0.472 nan 8.230 nan 0.000 0.431 169 W N 0.581 122.061 121.300 0.301 0.000 2.335 169 W HA -0.278 4.382 4.660 0.000 0.000 0.311 169 W C 2.846 179.462 176.519 0.161 0.000 1.213 169 W CA 1.765 59.258 57.345 0.247 0.000 1.274 169 W CB -0.174 29.392 29.460 0.177 0.000 1.148 169 W HN 0.277 nan 8.180 nan 0.000 0.498 170 R N 0.523 121.245 120.500 0.371 0.000 2.092 170 R HA -0.110 4.230 4.340 0.000 0.000 0.231 170 R C 2.291 178.619 176.300 0.048 0.000 1.119 170 R CA 1.800 57.994 56.100 0.155 0.000 0.970 170 R CB -0.576 29.782 30.300 0.098 0.000 0.864 170 R HN -0.001 nan 8.270 nan 0.000 0.440 171 A N 1.085 124.011 122.820 0.178 0.000 1.898 171 A HA -0.148 4.172 4.320 0.000 0.000 0.216 171 A C 2.179 179.784 177.584 0.035 0.000 1.181 171 A CA 1.327 53.453 52.037 0.147 0.000 0.620 171 A CB -0.572 18.550 19.000 0.202 0.000 0.819 171 A HN 0.436 nan 8.150 nan 0.000 0.442 172 R N -0.213 120.414 120.500 0.212 0.000 2.120 172 R HA -0.193 4.147 4.340 0.000 0.000 0.234 172 R C 2.306 178.614 176.300 0.013 0.000 1.123 172 R CA 1.733 57.941 56.100 0.180 0.000 0.975 172 R CB -0.308 30.175 30.300 0.306 0.000 0.866 172 R HN 0.747 nan 8.270 nan 0.000 0.446 173 Q N -0.315 119.468 119.800 -0.028 0.000 1.990 173 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 173 Q C 1.580 177.435 176.000 -0.242 0.000 0.980 173 Q CA 1.749 57.449 55.803 -0.172 0.000 0.832 173 Q CB -0.317 28.290 28.738 -0.218 0.000 0.897 173 Q HN 0.475 nan 8.270 nan 0.000 0.427 174 Y N 0.633 120.840 120.300 -0.155 0.000 2.224 174 Y HA -0.176 4.374 4.550 0.000 0.000 0.289 174 Y C 2.251 178.135 175.900 -0.026 0.000 1.146 174 Y CA 1.172 59.222 58.100 -0.083 0.000 1.182 174 Y CB -0.153 38.254 38.460 -0.088 0.000 0.983 174 Y HN 0.148 nan 8.280 nan 0.000 0.524 175 I N 0.246 120.852 120.570 0.059 0.000 2.248 175 I HA -0.387 3.784 4.170 0.000 0.000 0.248 175 I C 1.939 178.058 176.117 0.003 0.000 1.107 175 I CA 1.755 63.052 61.300 -0.005 0.000 1.373 175 I CB -0.497 37.429 38.000 -0.122 0.000 1.055 175 I HN 0.315 nan 8.210 nan 0.000 0.418 176 N N -0.083 118.604 118.700 -0.022 0.000 2.084 176 N HA -0.171 4.569 4.740 0.000 0.000 0.190 176 N C 1.731 177.217 175.510 -0.039 0.000 1.030 176 N CA 1.679 54.707 53.050 -0.036 0.000 0.849 176 N CB -0.000 38.446 38.487 -0.069 0.000 1.012 176 N HN 0.343 nan 8.380 nan 0.000 0.423 177 S N -0.927 114.738 115.700 -0.059 0.000 2.558 177 S HA 0.230 4.700 4.470 0.000 0.000 0.217 177 S C 1.423 176.035 174.600 0.019 0.000 0.975 177 S CA 0.276 58.454 58.200 -0.036 0.000 0.912 177 S CB 0.549 63.703 63.200 -0.077 0.000 0.776 177 S HN 0.459 nan 8.310 nan 0.000 0.526 178 G N 1.021 109.852 108.800 0.052 0.000 2.160 178 G HA2 -0.085 3.875 3.960 0.000 0.000 0.251 178 G HA3 -0.085 3.875 3.960 0.000 0.000 0.251 178 G C 0.193 175.168 174.900 0.124 0.000 1.008 178 G CA 0.077 45.222 45.100 0.075 0.000 0.724 178 G HN 1.101 nan 8.290 nan 0.000 0.514 179 A N -0.699 122.254 122.820 0.222 0.000 2.248 179 A HA 0.955 5.275 4.320 0.000 0.000 0.316 179 A C 0.639 178.414 177.584 0.318 0.000 1.101 179 A CA 0.601 52.802 52.037 0.274 0.000 0.875 179 A CB 1.087 20.283 19.000 0.327 0.000 1.207 179 A HN 1.298 nan 8.150 nan 0.000 0.504 180 S N -1.094 114.712 115.700 0.177 0.000 2.689 180 S HA 0.891 5.361 4.470 0.000 0.000 0.306 180 S C -0.771 173.819 174.600 -0.016 0.000 1.104 180 S CA -0.391 57.849 58.200 0.067 0.000 0.973 180 S CB 1.262 64.434 63.200 -0.047 0.000 1.121 180 S HN 1.312 nan 8.310 nan 0.000 0.523 181 F N -1.363 118.363 119.950 -0.373 0.000 2.741 181 F HA 0.739 5.266 4.527 0.000 0.000 0.313 181 F C -2.466 173.176 175.800 -0.263 0.000 1.153 181 F CA -1.448 56.286 58.000 -0.443 0.000 0.931 181 F CB 0.501 38.910 39.000 -0.985 0.000 1.335 181 F HN 0.319 nan 8.300 nan 0.000 0.460 182 L N 3.323 124.513 121.223 -0.055 0.000 2.317 182 L HA 0.599 4.939 4.340 0.000 0.000 0.281 182 L C -2.268 174.643 176.870 0.069 0.000 1.024 182 L CA -2.652 52.145 54.840 -0.071 0.000 0.810 182 L CB 0.989 43.025 42.059 -0.038 0.000 1.240 182 L HN 0.505 nan 8.230 nan 0.000 0.427 183 P HA 0.126 nan 4.420 nan 0.000 0.268 183 P C -0.978 176.351 177.300 0.049 0.000 1.205 183 P CA -0.330 62.814 63.100 0.073 0.000 0.771 183 P CB 0.832 32.525 31.700 -0.012 0.000 0.858 184 D N 0.913 121.358 120.400 0.076 0.000 2.466 184 D HA 0.073 4.713 4.640 0.000 0.000 0.262 184 D C 1.355 177.678 176.300 0.037 0.000 1.177 184 D CA -0.834 53.203 54.000 0.061 0.000 1.035 184 D CB -0.175 40.681 40.800 0.093 0.000 1.105 184 D HN 0.009 nan 8.370 nan 0.000 0.551 185 V N -0.501 119.441 119.914 0.046 0.000 2.282 185 V HA -0.286 3.835 4.120 0.000 0.000 0.249 185 V C 1.940 178.049 176.094 0.025 0.000 1.057 185 V CA 1.928 64.245 62.300 0.029 0.000 1.032 185 V CB -0.984 30.865 31.823 0.043 0.000 0.645 185 V HN 0.609 nan 8.190 nan 0.000 0.447 186 Y N 0.065 120.344 120.300 -0.035 0.000 2.070 186 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 186 Y C 2.606 178.460 175.900 -0.078 0.000 1.148 186 Y CA 2.495 60.563 58.100 -0.052 0.000 1.125 186 Y CB -0.427 38.008 38.460 -0.042 0.000 0.975 186 Y HN 0.200 nan 8.280 nan 0.000 0.492 187 M N -0.306 119.156 119.600 -0.230 0.000 2.082 187 M HA -0.279 4.201 4.480 0.000 0.000 0.258 187 M C 2.044 178.201 176.300 -0.237 0.000 1.069 187 M CA 2.241 57.386 55.300 -0.258 0.000 1.102 187 M CB -0.490 32.086 32.600 -0.041 0.000 1.336 187 M HN 0.487 nan 8.290 nan 0.000 0.404 188 L N -0.147 120.977 121.223 -0.166 0.000 2.012 188 L HA -0.240 4.100 4.340 0.000 0.000 0.210 188 L C 2.253 179.018 176.870 -0.175 0.000 1.073 188 L CA 1.740 56.471 54.840 -0.181 0.000 0.748 188 L CB -0.868 41.098 42.059 -0.156 0.000 0.891 188 L HN 0.389 nan 8.230 nan 0.000 0.431 189 E N -0.128 119.970 120.200 -0.170 0.000 2.268 189 E HA -0.145 4.205 4.350 0.000 0.000 0.195 189 E C 2.346 178.819 176.600 -0.212 0.000 0.995 189 E CA 0.427 56.743 56.400 -0.140 0.000 0.836 189 E CB 0.044 29.691 29.700 -0.088 0.000 0.763 189 E HN 0.438 nan 8.360 nan 0.000 0.491 190 L N 0.745 121.709 121.223 -0.432 0.000 1.970 190 L HA -0.244 4.096 4.340 0.000 0.000 0.212 190 L C 2.343 179.101 176.870 -0.187 0.000 1.071 190 L CA 1.504 55.957 54.840 -0.645 0.000 0.751 190 L CB -0.415 40.917 42.059 -1.211 0.000 0.889 190 L HN 0.179 nan 8.230 nan 0.000 0.432 191 E N -0.383 119.807 120.200 -0.017 0.000 2.048 191 E HA -0.282 4.068 4.350 0.000 0.000 0.202 191 E C 1.692 178.460 176.600 0.280 0.000 1.021 191 E CA 2.217 58.760 56.400 0.239 0.000 0.825 191 E CB -0.170 29.568 29.700 0.063 0.000 0.756 191 E HN 0.535 nan 8.360 nan 0.000 0.454 192 T N -2.044 112.594 114.554 0.139 0.000 3.317 192 T HA 0.074 4.424 4.350 0.000 0.000 0.250 192 T C 1.147 175.971 174.700 0.206 0.000 1.106 192 T CA 0.663 62.883 62.100 0.198 0.000 0.986 192 T CB 0.080 69.018 68.868 0.117 0.000 1.010 192 T HN 0.118 nan 8.240 nan 0.000 0.560 193 S N -2.462 113.383 115.700 0.242 0.000 2.728 193 S HA 0.124 4.594 4.470 0.000 0.000 0.257 193 S C 1.206 175.998 174.600 0.320 0.000 1.060 193 S CA -0.414 57.909 58.200 0.204 0.000 1.126 193 S CB -0.763 62.507 63.200 0.117 0.000 1.099 193 S HN 0.517 nan 8.310 nan 0.000 0.617 194 W N 3.575 125.048 121.300 0.289 0.000 2.257 194 W HA -0.224 4.436 4.660 0.000 0.000 0.325 194 W C 2.096 178.676 176.519 0.101 0.000 1.296 194 W CA 2.320 59.838 57.345 0.288 0.000 1.297 194 W CB -0.954 28.628 29.460 0.204 0.000 1.131 194 W HN 0.385 nan 8.180 nan 0.000 0.492 195 G N -1.409 107.443 108.800 0.087 0.000 2.430 195 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 195 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 195 G C 1.385 176.182 174.900 -0.172 0.000 1.146 195 G CA 0.841 45.829 45.100 -0.186 0.000 0.793 195 G HN 0.419 nan 8.290 nan 0.000 0.537 196 Q N -0.258 119.505 119.800 -0.062 0.000 2.016 196 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 196 Q C 2.786 178.682 176.000 -0.173 0.000 0.978 196 Q CA 1.297 57.044 55.803 -0.094 0.000 0.833 196 Q CB -0.126 28.604 28.738 -0.014 0.000 0.895 196 Q HN 0.539 nan 8.270 nan 0.000 0.427 197 Q N -0.425 119.327 119.800 -0.080 0.000 2.077 197 Q HA -0.191 4.150 4.340 0.000 0.000 0.206 197 Q C 2.269 178.109 176.000 -0.267 0.000 0.989 197 Q CA 1.674 57.413 55.803 -0.107 0.000 0.853 197 Q CB -0.123 28.678 28.738 0.105 0.000 0.907 197 Q HN 0.225 nan 8.270 nan 0.000 0.418 198 S N -0.029 115.469 115.700 -0.337 0.000 2.370 198 S HA -0.133 4.337 4.470 0.000 0.000 0.226 198 S C 2.020 176.363 174.600 -0.428 0.000 1.033 198 S CA 1.683 59.625 58.200 -0.430 0.000 1.011 198 S CB -0.261 62.552 63.200 -0.646 0.000 0.852 198 S HN 0.473 nan 8.310 nan 0.000 0.457 199 T N 1.690 115.972 114.554 -0.452 0.000 2.896 199 T HA -0.009 4.341 4.350 0.000 0.000 0.263 199 T C 1.885 176.213 174.700 -0.620 0.000 1.050 199 T CA 0.693 62.433 62.100 -0.600 0.000 1.140 199 T CB -0.191 68.357 68.868 -0.532 0.000 0.877 199 T HN 0.237 nan 8.240 nan 0.000 0.457 200 Q N 0.918 120.357 119.800 -0.601 0.000 2.020 200 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 200 Q C 2.661 178.185 176.000 -0.794 0.000 0.982 200 Q CA 0.969 56.254 55.803 -0.864 0.000 0.838 200 Q CB -1.126 26.689 28.738 -1.539 0.000 0.899 200 Q HN 0.383 nan 8.270 nan 0.000 0.423 201 V N 1.641 121.212 119.914 -0.572 0.000 2.221 201 V HA -0.343 3.777 4.120 0.000 0.000 0.244 201 V C 2.439 178.471 176.094 -0.102 0.000 1.043 201 V CA 2.304 64.523 62.300 -0.135 0.000 0.996 201 V CB -0.892 30.905 31.823 -0.043 0.000 0.636 201 V HN 0.441 nan 8.190 nan 0.000 0.454 202 Q N -0.954 118.754 119.800 -0.154 0.000 2.197 202 Q HA -0.287 4.053 4.340 0.000 0.000 0.211 202 Q C 1.948 177.977 176.000 0.049 0.000 0.993 202 Q CA 2.318 58.059 55.803 -0.104 0.000 0.883 202 Q CB -0.326 28.289 28.738 -0.205 0.000 0.916 202 Q HN 0.776 nan 8.270 nan 0.000 0.418 203 H N -0.253 118.736 119.070 -0.134 0.000 2.539 203 H HA 0.102 4.658 4.556 0.000 0.000 0.267 203 H C 0.604 175.910 175.328 -0.037 0.000 0.982 203 H CA -0.330 55.665 56.048 -0.089 0.000 1.146 203 H CB 0.409 30.111 29.762 -0.099 0.000 1.382 203 H HN 0.149 nan 8.280 nan 0.000 0.577 204 S N 0.812 116.575 115.700 0.106 0.000 2.549 204 S HA -0.074 4.396 4.470 0.000 0.000 0.286 204 S C 1.630 176.291 174.600 0.102 0.000 1.314 204 S CA 0.216 58.508 58.200 0.153 0.000 1.062 204 S CB 1.570 64.931 63.200 0.269 0.000 0.865 204 S HN 0.405 nan 8.310 nan 0.000 0.498 205 T N -0.412 114.197 114.554 0.092 0.000 2.976 205 T HA 0.101 4.451 4.350 0.000 0.000 0.257 205 T C 0.108 174.835 174.700 0.044 0.000 1.051 205 T CA 0.574 62.706 62.100 0.052 0.000 1.141 205 T CB -0.301 68.587 68.868 0.033 0.000 0.881 205 T HN 0.739 nan 8.240 nan 0.000 0.461 206 D N 0.395 120.823 120.400 0.045 0.000 2.621 206 D HA 0.385 5.025 4.640 0.000 0.000 0.274 206 D C 0.733 177.052 176.300 0.031 0.000 1.215 206 D CA 0.099 54.117 54.000 0.031 0.000 0.810 206 D CB 0.575 41.383 40.800 0.015 0.000 1.248 206 D HN 0.540 nan 8.370 nan 0.000 0.517 207 G N 0.325 109.162 108.800 0.061 0.000 2.179 207 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 207 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 207 G C 0.393 175.326 174.900 0.055 0.000 0.977 207 G CA 0.149 45.290 45.100 0.067 0.000 0.641 207 G HN 0.398 nan 8.290 nan 0.000 0.533 208 V N 1.714 121.679 119.914 0.084 0.000 2.383 208 V HA 0.612 4.733 4.120 0.000 0.000 0.275 208 V C 0.654 176.915 176.094 0.278 0.000 1.036 208 V CA -1.338 61.006 62.300 0.073 0.000 0.889 208 V CB 0.877 32.728 31.823 0.046 0.000 0.985 208 V HN 0.143 nan 8.190 nan 0.000 0.459 209 F N 3.584 123.542 119.950 0.014 0.000 2.578 209 F HA 0.188 4.715 4.527 0.000 0.000 0.381 209 F C 1.782 177.594 175.800 0.021 0.000 1.069 209 F CA -0.463 57.547 58.000 0.017 0.000 1.231 209 F CB -0.270 38.738 39.000 0.013 0.000 1.086 209 F HN 0.569 nan 8.300 nan 0.000 0.564 210 N N 2.580 121.396 118.700 0.194 0.000 2.309 210 N HA -0.130 4.610 4.740 0.000 0.000 0.182 210 N C -0.283 175.291 175.510 0.107 0.000 1.018 210 N CA 0.917 54.038 53.050 0.118 0.000 0.876 210 N CB 0.149 38.686 38.487 0.084 0.000 0.972 210 N HN 0.528 nan 8.380 nan 0.000 0.434 211 N N 0.890 119.656 118.700 0.110 0.000 2.581 211 N HA 0.242 4.982 4.740 0.000 0.000 0.279 211 N C -2.840 172.748 175.510 0.131 0.000 1.124 211 N CA -0.835 52.268 53.050 0.087 0.000 0.833 211 N CB 2.593 41.108 38.487 0.047 0.000 1.338 211 N HN 0.007 nan 8.380 nan 0.000 0.533 212 P HA 0.239 nan 4.420 nan 0.000 0.271 212 P C -0.172 177.224 177.300 0.159 0.000 1.244 212 P CA -0.040 63.194 63.100 0.224 0.000 0.793 212 P CB 1.308 33.092 31.700 0.139 0.000 0.984 213 I N -0.309 120.362 120.570 0.168 0.000 2.569 213 I HA 0.511 4.681 4.170 0.000 0.000 0.296 213 I C -0.033 176.144 176.117 0.100 0.000 1.028 213 I CA -1.011 60.361 61.300 0.120 0.000 1.082 213 I CB 2.082 40.164 38.000 0.138 0.000 1.264 213 I HN 0.244 nan 8.210 nan 0.000 0.429 214 A N 7.607 130.472 122.820 0.075 0.000 2.664 214 A HA 0.645 4.965 4.320 0.000 0.000 0.338 214 A C -0.579 177.041 177.584 0.060 0.000 1.280 214 A CA -0.455 51.619 52.037 0.062 0.000 0.809 214 A CB -0.102 18.927 19.000 0.048 0.000 1.114 214 A HN 0.646 nan 8.150 nan 0.000 0.479 215 L N 2.166 123.433 121.223 0.073 0.000 2.315 215 L HA 0.535 4.875 4.340 0.000 0.000 0.283 215 L C 1.007 177.925 176.870 0.080 0.000 1.089 215 L CA -0.376 54.510 54.840 0.075 0.000 0.833 215 L CB 0.836 42.955 42.059 0.099 0.000 1.170 215 L HN 0.637 nan 8.230 nan 0.000 0.442 216 A N 2.925 125.780 122.820 0.060 0.000 2.507 216 A HA 0.245 4.565 4.320 0.000 0.000 0.235 216 A C -0.359 177.270 177.584 0.074 0.000 1.070 216 A CA 0.043 52.112 52.037 0.053 0.000 0.768 216 A CB -0.001 19.020 19.000 0.035 0.000 1.011 216 A HN 0.815 nan 8.150 nan 0.000 0.502 217 D N 1.154 121.582 120.400 0.047 0.000 2.330 217 D HA 0.415 5.055 4.640 0.000 0.000 0.249 217 D C -2.700 173.610 176.300 0.018 0.000 1.306 217 D CA -0.631 53.391 54.000 0.037 0.000 0.956 217 D CB 0.925 41.724 40.800 -0.000 0.000 1.261 217 D HN 0.245 nan 8.370 nan 0.000 0.544 218 P HA -0.070 nan 4.420 nan 0.000 0.110 218 P C 0.771 178.074 177.300 0.005 0.000 0.739 218 P CA 1.384 64.491 63.100 0.012 0.000 1.065 218 P CB -0.201 31.507 31.700 0.013 0.000 1.586 219 G N 0.627 109.429 108.800 0.004 0.000 2.173 219 G HA2 0.160 4.120 3.960 0.000 0.000 0.142 219 G HA3 0.160 4.120 3.960 0.000 0.000 0.142 219 G C 0.440 175.340 174.900 0.000 0.000 1.019 219 G CA -0.090 45.011 45.100 0.000 0.000 0.699 219 G HN 0.909 nan 8.290 nan 0.000 0.495 220 G N -1.182 107.621 108.800 0.005 0.000 4.314 220 G HA2 0.666 4.626 3.960 0.000 0.000 0.131 220 G HA3 0.666 4.626 3.960 0.000 0.000 0.131 220 G C 0.819 175.726 174.900 0.011 0.000 1.870 220 G CA 1.667 46.770 45.100 0.005 0.000 0.933 220 G HN 2.370 nan 8.290 nan 0.000 0.294 221 G N -1.054 107.755 108.800 0.014 0.000 2.277 221 G HA2 0.520 4.480 3.960 0.000 0.000 0.272 221 G HA3 0.520 4.480 3.960 0.000 0.000 0.272 221 G C -1.484 173.426 174.900 0.017 0.000 1.692 221 G CA 0.148 45.261 45.100 0.023 0.000 0.926 221 G HN 1.177 nan 8.290 nan 0.000 0.720 222 V N 1.102 121.035 119.914 0.031 0.000 2.713 222 V HA 0.863 4.983 4.120 0.000 0.000 0.307 222 V C 0.417 176.537 176.094 0.042 0.000 1.052 222 V CA -0.281 62.033 62.300 0.023 0.000 0.967 222 V CB 2.148 33.987 31.823 0.027 0.000 1.019 222 V HN 0.953 nan 8.190 nan 0.000 0.459 223 T N 5.602 120.173 114.554 0.029 0.000 2.824 223 T HA 0.622 4.972 4.350 0.000 0.000 0.282 223 T C -0.719 174.004 174.700 0.039 0.000 0.993 223 T CA -0.362 61.762 62.100 0.040 0.000 0.967 223 T CB 1.063 69.945 68.868 0.023 0.000 0.960 223 T HN 0.376 nan 8.240 nan 0.000 0.441 224 L N 3.204 124.480 121.223 0.087 0.000 2.298 224 L HA 0.531 4.871 4.340 0.000 0.000 0.284 224 L C 1.087 177.970 176.870 0.022 0.000 1.013 224 L CA -0.770 54.115 54.840 0.076 0.000 0.824 224 L CB 1.225 43.424 42.059 0.234 0.000 1.221 224 L HN 0.871 nan 8.230 nan 0.000 0.418 225 T N -1.474 112.926 114.554 -0.257 0.000 3.111 225 T HA 0.243 4.593 4.350 0.000 0.000 0.284 225 T C 0.114 174.385 174.700 -0.715 0.000 0.983 225 T CA -0.411 61.520 62.100 -0.281 0.000 0.900 225 T CB -0.100 68.696 68.868 -0.119 0.000 1.132 225 T HN 0.589 nan 8.240 nan 0.000 0.531 226 N N -0.941 116.984 118.700 -1.293 0.000 2.815 226 N HA 0.344 5.084 4.740 0.000 0.000 0.253 226 N C 0.600 175.554 175.510 -0.926 0.000 1.202 226 N CA -0.529 51.916 53.050 -1.009 0.000 0.925 226 N CB 1.282 39.535 38.487 -0.390 0.000 1.622 226 N HN -0.192 nan 8.380 nan 0.000 0.497 227 V N 2.109 121.796 119.914 -0.378 0.000 2.317 227 V HA -0.289 3.831 4.120 0.000 0.000 0.251 227 V C 2.355 178.430 176.094 -0.033 0.000 1.065 227 V CA 1.810 64.120 62.300 0.016 0.000 1.049 227 V CB -0.585 31.302 31.823 0.107 0.000 0.651 227 V HN 0.697 nan 8.190 nan 0.000 0.450 228 R N 0.145 120.592 120.500 -0.090 0.000 2.200 228 R HA -0.164 4.176 4.340 0.000 0.000 0.234 228 R C 1.712 177.975 176.300 -0.061 0.000 1.127 228 R CA 1.558 57.622 56.100 -0.061 0.000 0.989 228 R CB -0.389 29.866 30.300 -0.075 0.000 0.869 228 R HN 0.702 nan 8.270 nan 0.000 0.459 229 D N -0.419 119.921 120.400 -0.100 0.000 2.348 229 D HA -0.062 4.578 4.640 0.000 0.000 0.211 229 D C 1.619 177.941 176.300 0.037 0.000 0.998 229 D CA 0.696 54.669 54.000 -0.044 0.000 0.873 229 D CB 0.451 41.207 40.800 -0.074 0.000 0.925 229 D HN 0.247 nan 8.370 nan 0.000 0.524 230 V N -1.665 118.301 119.914 0.086 0.000 3.604 230 V HA 0.144 4.264 4.120 0.000 0.000 0.277 230 V C 2.037 178.221 176.094 0.149 0.000 1.399 230 V CA -0.281 62.120 62.300 0.168 0.000 1.034 230 V CB -0.091 31.892 31.823 0.266 0.000 0.824 230 V HN -0.095 nan 8.190 nan 0.000 0.439 231 I N 2.706 123.337 120.570 0.101 0.000 2.236 231 I HA -0.172 3.998 4.170 0.000 0.000 0.249 231 I C 2.277 178.448 176.117 0.089 0.000 1.102 231 I CA 2.446 63.801 61.300 0.092 0.000 1.365 231 I CB -0.340 37.695 38.000 0.058 0.000 1.051 231 I HN 0.341 nan 8.210 nan 0.000 0.420 232 A N -1.168 121.692 122.820 0.067 0.000 2.178 232 A HA 0.036 4.356 4.320 0.000 0.000 0.211 232 A C 2.308 179.934 177.584 0.069 0.000 1.157 232 A CA 1.034 53.098 52.037 0.045 0.000 0.780 232 A CB -0.630 18.365 19.000 -0.008 0.000 0.828 232 A HN 0.573 nan 8.150 nan 0.000 0.476 233 S N -0.877 114.903 115.700 0.134 0.000 2.510 233 S HA 0.160 4.630 4.470 0.000 0.000 0.230 233 S C 0.625 175.435 174.600 0.350 0.000 1.066 233 S CA 0.076 58.401 58.200 0.207 0.000 0.941 233 S CB -0.702 62.621 63.200 0.205 0.000 0.829 233 S HN 0.416 nan 8.310 nan 0.000 0.530 234 L N 3.077 124.529 121.223 0.381 0.000 2.704 234 L HA 0.494 4.834 4.340 0.000 0.000 0.279 234 L C 1.107 178.085 176.870 0.179 0.000 1.147 234 L CA 0.171 55.218 54.840 0.344 0.000 0.994 234 L CB -0.048 42.203 42.059 0.320 0.000 1.332 234 L HN 0.379 nan 8.230 nan 0.000 0.471 235 A N 5.826 128.717 122.820 0.119 0.000 2.169 235 A HA 0.300 4.620 4.320 0.000 0.000 0.212 235 A C 0.742 178.357 177.584 0.053 0.000 1.153 235 A CA 0.701 52.792 52.037 0.089 0.000 0.756 235 A CB -0.232 18.816 19.000 0.081 0.000 0.813 235 A HN 0.713 nan 8.150 nan 0.000 0.471 236 I N -1.579 119.020 120.570 0.048 0.000 2.746 236 I HA 0.416 4.586 4.170 0.000 0.000 0.290 236 I C -1.675 174.497 176.117 0.093 0.000 1.600 236 I CA -0.703 60.619 61.300 0.037 0.000 1.019 236 I CB 1.393 39.402 38.000 0.015 0.000 1.426 236 I HN 0.193 nan 8.210 nan 0.000 0.460 237 M N 6.230 125.813 119.600 -0.029 0.000 2.727 237 M HA 0.475 4.956 4.480 0.000 0.000 0.300 237 M C -1.140 174.987 176.300 -0.289 0.000 1.246 237 M CA -0.886 54.270 55.300 -0.240 0.000 0.835 237 M CB 1.921 34.333 32.600 -0.313 0.000 1.755 237 M HN 0.497 nan 8.290 nan 0.000 0.473 238 L N 2.054 122.846 121.223 -0.718 0.000 2.454 238 L HA 0.320 4.660 4.340 0.000 0.000 0.284 238 L C -0.803 175.906 176.870 -0.268 0.000 1.139 238 L CA -0.095 54.413 54.840 -0.553 0.000 0.911 238 L CB -0.371 41.148 42.059 -0.899 0.000 1.262 238 L HN 0.496 nan 8.230 nan 0.000 0.453 239 F N 4.528 124.333 119.950 -0.241 0.000 2.500 239 F HA -0.074 4.453 4.527 0.000 0.000 0.409 239 F C 0.786 176.487 175.800 -0.165 0.000 0.982 239 F CA 0.875 58.769 58.000 -0.177 0.000 1.163 239 F CB 0.550 39.469 39.000 -0.135 0.000 0.942 239 F HN 0.349 nan 8.300 nan 0.000 0.535 240 V N 3.732 123.593 119.914 -0.088 0.000 3.408 240 V HA 0.138 4.258 4.120 0.000 0.000 0.263 240 V C 0.124 176.205 176.094 -0.022 0.000 1.503 240 V CA 0.663 62.924 62.300 -0.066 0.000 1.046 240 V CB -0.202 31.494 31.823 -0.211 0.000 0.851 240 V HN 1.084 nan 8.190 nan 0.000 0.435 241 C N 0.000 119.167 119.300 -0.221 0.000 2.653 241 C HA 0.000 4.460 4.460 0.000 0.000 0.325 241 C CA 0.000 58.958 59.018 -0.100 0.000 1.963 241 C CB 0.000 27.763 27.740 0.038 0.000 2.134 241 C HN 0.000 nan 8.230 nan 0.000 0.568