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 1tlb_1_W DATA FIRST_RESID 3 DATA SEQUENCE APQDPRNLPI RQQMEALIRR KQAEITQGLE SIDTVKFHAD TWTRGNDGGG DATA SEQUENCE GTSMVIQDGT TFEKGGVNVS VVYGQLSPAA VSAMKADHKN LRLPEDPKTG DATA SEQUENCE LPVTDGVKFF ACGLSMVIHP VNPHAPTTHL NYRYFETWNQ DGTPQTWWFG DATA SEQUENCE GGADLTPSYL YEEDGQLFHQ LHKDALDKHD TALYPRFKKW CDEYFYITHR DATA SEQUENCE KETRGIGGIF FDDYDERDPQ EILKMVEDCF DAFLPSYLTI VKRRKDMPYT DATA SEQUENCE KEEQQWQAIR RGRYVEFNLI YDRGTQFGLR TPGSRVESIL MSLPEHASWL DATA SEQUENCE YNHHPAPGSR EAKLLEVTTK PREWVK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.204 177.584 -0.633 0.000 1.274 3 A CA 0.000 51.419 52.037 -1.030 0.000 0.836 3 A CB 0.000 18.595 19.000 -0.676 0.000 0.831 4 P HA 0.082 nan 4.420 nan 0.000 0.258 4 P C 0.568 177.678 177.300 -0.317 0.000 1.187 4 P CA 0.260 63.060 63.100 -0.500 0.000 0.767 4 P CB 0.630 31.974 31.700 -0.593 0.000 0.770 5 Q N 1.669 121.328 119.800 -0.235 0.000 2.269 5 Q HA -0.068 4.224 4.340 -0.080 0.000 0.201 5 Q C 0.374 176.332 176.000 -0.070 0.000 0.946 5 Q CA 0.441 56.158 55.803 -0.143 0.000 0.877 5 Q CB -0.791 27.877 28.738 -0.116 0.000 0.963 5 Q HN 0.449 nan 8.270 nan 0.000 0.472 6 D N 3.836 124.231 120.400 -0.009 0.000 3.941 6 D HA -0.113 4.479 4.640 -0.080 0.000 0.225 6 D C -1.509 174.829 176.300 0.063 0.000 1.298 6 D CA -0.445 53.629 54.000 0.122 0.000 0.835 6 D CB 0.600 41.660 40.800 0.432 0.000 1.205 6 D HN -0.033 nan 8.370 nan 0.000 0.644 7 P HA -0.224 nan 4.420 nan 0.000 0.219 7 P C 1.340 178.635 177.300 -0.007 0.000 1.145 7 P CA 0.929 64.028 63.100 -0.002 0.000 0.813 7 P CB 0.081 31.783 31.700 0.004 0.000 0.771 8 R N -0.286 120.225 120.500 0.019 0.000 2.061 8 R HA -0.013 4.279 4.340 -0.080 0.000 0.230 8 R C 0.965 177.236 176.300 -0.049 0.000 1.140 8 R CA 1.353 57.454 56.100 0.003 0.000 0.940 8 R CB -0.260 30.060 30.300 0.033 0.000 0.839 8 R HN 0.205 nan 8.270 nan 0.000 0.429 9 N N 0.891 119.537 118.700 -0.090 0.000 2.235 9 N HA -0.019 4.672 4.740 -0.080 0.000 0.231 9 N C 1.000 176.360 175.510 -0.250 0.000 1.177 9 N CA -0.052 52.876 53.050 -0.204 0.000 0.874 9 N CB 0.843 39.141 38.487 -0.315 0.000 1.097 9 N HN 0.113 nan 8.380 nan 0.000 0.518 10 L N 2.276 123.394 121.223 -0.175 0.000 2.265 10 L HA 0.064 4.356 4.340 -0.080 0.000 0.215 10 L C -1.013 175.740 176.870 -0.195 0.000 1.117 10 L CA 1.612 56.332 54.840 -0.200 0.000 0.782 10 L CB -0.969 41.007 42.059 -0.138 0.000 0.914 10 L HN -0.047 nan 8.230 nan 0.000 0.441 11 P HA -0.204 nan 4.420 nan 0.000 0.213 11 P C 2.032 179.214 177.300 -0.196 0.000 1.170 11 P CA 1.588 64.598 63.100 -0.150 0.000 0.902 11 P CB -0.056 31.571 31.700 -0.121 0.000 0.789 12 I N -0.874 119.532 120.570 -0.274 0.000 2.226 12 I HA -0.199 3.923 4.170 -0.080 0.000 0.245 12 I C 2.406 178.266 176.117 -0.430 0.000 1.100 12 I CA 1.579 62.675 61.300 -0.341 0.000 1.374 12 I CB -1.167 36.552 38.000 -0.468 0.000 1.057 12 I HN 0.013 nan 8.210 nan 0.000 0.413 13 R N 0.475 120.655 120.500 -0.534 0.000 2.103 13 R HA -0.206 4.085 4.340 -0.080 0.000 0.234 13 R C 2.182 178.370 176.300 -0.186 0.000 1.132 13 R CA 1.301 57.139 56.100 -0.436 0.000 0.925 13 R CB -0.542 29.416 30.300 -0.570 0.000 0.842 13 R HN 0.439 nan 8.270 nan 0.000 0.430 14 Q N 0.921 120.618 119.800 -0.172 0.000 2.135 14 Q HA -0.203 4.089 4.340 -0.080 0.000 0.204 14 Q C 2.072 178.029 176.000 -0.072 0.000 0.981 14 Q CA 1.657 57.404 55.803 -0.095 0.000 0.856 14 Q CB -0.150 28.529 28.738 -0.098 0.000 0.902 14 Q HN 0.533 nan 8.270 nan 0.000 0.425 15 Q N -0.464 119.280 119.800 -0.093 0.000 2.123 15 Q HA -0.097 4.194 4.340 -0.080 0.000 0.199 15 Q C 1.986 177.966 176.000 -0.034 0.000 0.966 15 Q CA 1.108 56.871 55.803 -0.066 0.000 0.845 15 Q CB -0.116 28.579 28.738 -0.071 0.000 0.907 15 Q HN 0.208 nan 8.270 nan 0.000 0.439 16 M N 1.038 120.622 119.600 -0.028 0.000 2.099 16 M HA -0.195 4.237 4.480 -0.080 0.000 0.262 16 M C 1.956 178.286 176.300 0.052 0.000 1.067 16 M CA 1.730 57.059 55.300 0.048 0.000 1.124 16 M CB -0.096 32.544 32.600 0.067 0.000 1.353 16 M HN 0.167 nan 8.290 nan 0.000 0.410 17 E N -0.442 119.788 120.200 0.051 0.000 2.070 17 E HA -0.237 4.065 4.350 -0.080 0.000 0.197 17 E C 1.760 178.357 176.600 -0.006 0.000 1.004 17 E CA 1.689 58.114 56.400 0.041 0.000 0.805 17 E CB -0.268 29.469 29.700 0.062 0.000 0.744 17 E HN 0.586 nan 8.360 nan 0.000 0.451 18 A N 0.573 123.379 122.820 -0.024 0.000 2.014 18 A HA -0.076 4.196 4.320 -0.080 0.000 0.218 18 A C 2.077 179.615 177.584 -0.076 0.000 1.163 18 A CA 0.996 53.003 52.037 -0.050 0.000 0.652 18 A CB -0.461 18.508 19.000 -0.052 0.000 0.808 18 A HN 0.400 nan 8.150 nan 0.000 0.449 19 L N 0.747 121.929 121.223 -0.069 0.000 2.056 19 L HA -0.078 4.213 4.340 -0.080 0.000 0.207 19 L C 2.281 179.016 176.870 -0.225 0.000 1.078 19 L CA 2.107 56.870 54.840 -0.129 0.000 0.749 19 L CB -0.490 41.535 42.059 -0.057 0.000 0.901 19 L HN 0.586 nan 8.230 nan 0.000 0.433 20 I N -3.135 117.368 120.570 -0.112 0.000 2.333 20 I HA -0.156 3.966 4.170 -0.080 0.000 0.246 20 I C 2.357 178.398 176.117 -0.126 0.000 1.106 20 I CA 0.837 62.078 61.300 -0.098 0.000 1.411 20 I CB -0.720 37.322 38.000 0.069 0.000 1.082 20 I HN 0.152 nan 8.210 nan 0.000 0.420 21 R N 1.077 121.519 120.500 -0.096 0.000 2.117 21 R HA -0.178 4.114 4.340 -0.080 0.000 0.243 21 R C 2.535 178.754 176.300 -0.135 0.000 1.143 21 R CA 1.765 57.806 56.100 -0.099 0.000 0.968 21 R CB -0.662 29.592 30.300 -0.076 0.000 0.863 21 R HN 0.499 nan 8.270 nan 0.000 0.444 22 R N 1.094 121.494 120.500 -0.166 0.000 2.073 22 R HA -0.065 4.227 4.340 -0.080 0.000 0.229 22 R C 1.821 177.980 176.300 -0.234 0.000 1.120 22 R CA 1.055 57.049 56.100 -0.177 0.000 0.967 22 R CB 0.145 30.341 30.300 -0.172 0.000 0.862 22 R HN 0.006 nan 8.270 nan 0.000 0.436 23 K N 0.707 120.891 120.400 -0.359 0.000 2.148 23 K HA -0.170 4.102 4.320 -0.080 0.000 0.204 23 K C 1.944 178.384 176.600 -0.266 0.000 1.050 23 K CA 1.068 57.085 56.287 -0.450 0.000 0.942 23 K CB -0.238 31.624 32.500 -1.063 0.000 0.724 23 K HN 0.385 nan 8.250 nan 0.000 0.446 24 Q N 0.488 120.162 119.800 -0.211 0.000 2.084 24 Q HA -0.115 4.177 4.340 -0.080 0.000 0.202 24 Q C 1.926 177.803 176.000 -0.205 0.000 0.978 24 Q CA 1.593 57.287 55.803 -0.181 0.000 0.844 24 Q CB -0.016 28.642 28.738 -0.134 0.000 0.898 24 Q HN 0.276 nan 8.270 nan 0.000 0.426 25 A N 0.689 123.409 122.820 -0.167 0.000 1.897 25 A HA -0.200 4.071 4.320 -0.080 0.000 0.215 25 A C 1.887 179.392 177.584 -0.133 0.000 1.181 25 A CA 1.475 53.426 52.037 -0.143 0.000 0.620 25 A CB -0.571 18.366 19.000 -0.105 0.000 0.821 25 A HN 0.590 nan 8.150 nan 0.000 0.443 26 E N -0.161 119.962 120.200 -0.129 0.000 2.047 26 E HA -0.134 4.168 4.350 -0.080 0.000 0.191 26 E C 1.899 178.467 176.600 -0.053 0.000 0.987 26 E CA 1.138 57.485 56.400 -0.088 0.000 0.799 26 E CB -0.183 29.454 29.700 -0.105 0.000 0.752 26 E HN 0.642 nan 8.360 nan 0.000 0.449 27 I N 1.225 121.748 120.570 -0.079 0.000 2.252 27 I HA -0.237 3.885 4.170 -0.080 0.000 0.245 27 I C 2.739 178.808 176.117 -0.080 0.000 1.102 27 I CA 1.599 62.890 61.300 -0.016 0.000 1.385 27 I CB -0.500 37.458 38.000 -0.070 0.000 1.064 27 I HN 0.307 nan 8.210 nan 0.000 0.414 28 T N -1.629 112.746 114.554 -0.298 0.000 2.746 28 T HA -0.243 4.059 4.350 -0.080 0.000 0.267 28 T C 1.835 176.474 174.700 -0.102 0.000 1.039 28 T CA 1.103 62.858 62.100 -0.575 0.000 1.142 28 T CB -0.418 67.877 68.868 -0.955 0.000 0.866 28 T HN 0.351 nan 8.240 nan 0.000 0.444 29 Q N 0.862 120.636 119.800 -0.043 0.000 2.084 29 Q HA -0.017 4.275 4.340 -0.080 0.000 0.202 29 Q C 2.696 178.761 176.000 0.109 0.000 0.978 29 Q CA 1.500 57.335 55.803 0.053 0.000 0.844 29 Q CB -0.748 28.001 28.738 0.019 0.000 0.898 29 Q HN 0.732 nan 8.270 nan 0.000 0.426 30 G N 1.221 110.084 108.800 0.104 0.000 2.514 30 G HA2 -0.284 3.628 3.960 -0.080 0.000 0.217 30 G HA3 -0.284 3.628 3.960 -0.080 0.000 0.217 30 G C 1.402 176.435 174.900 0.222 0.000 1.198 30 G CA 0.911 46.100 45.100 0.148 0.000 0.780 30 G HN 0.260 nan 8.290 nan 0.000 0.565 31 L N 0.325 121.717 121.223 0.282 0.000 2.079 31 L HA -0.114 4.178 4.340 -0.080 0.000 0.210 31 L C 2.907 180.047 176.870 0.449 0.000 1.081 31 L CA 1.460 56.531 54.840 0.384 0.000 0.752 31 L CB -0.424 41.804 42.059 0.281 0.000 0.896 31 L HN 0.334 nan 8.230 nan 0.000 0.433 32 E N -0.220 120.208 120.200 0.380 0.000 2.153 32 E HA -0.189 4.112 4.350 -0.080 0.000 0.194 32 E C 2.265 178.996 176.600 0.218 0.000 0.988 32 E CA 1.394 57.976 56.400 0.304 0.000 0.811 32 E CB -0.122 29.736 29.700 0.264 0.000 0.746 32 E HN 0.593 nan 8.360 nan 0.000 0.466 33 S N 1.398 117.210 115.700 0.187 0.000 2.440 33 S HA -0.147 4.275 4.470 -0.080 0.000 0.238 33 S C 1.921 176.590 174.600 0.115 0.000 1.010 33 S CA 1.098 59.374 58.200 0.127 0.000 0.972 33 S CB -0.656 62.607 63.200 0.105 0.000 0.774 33 S HN 0.463 nan 8.310 nan 0.000 0.501 34 I N -2.514 118.152 120.570 0.160 0.000 3.974 34 I HA 0.511 4.633 4.170 -0.080 0.000 0.334 34 I C -0.129 176.028 176.117 0.067 0.000 1.437 34 I CA -0.501 60.859 61.300 0.100 0.000 1.113 34 I CB 0.188 38.241 38.000 0.088 0.000 1.063 34 I HN -0.039 nan 8.210 nan 0.000 0.400 35 D N 1.249 121.728 120.400 0.132 0.000 2.566 35 D HA 0.319 4.911 4.640 -0.080 0.000 0.254 35 D C 0.390 176.742 176.300 0.086 0.000 1.090 35 D CA -0.024 54.037 54.000 0.102 0.000 1.034 35 D CB 2.552 43.496 40.800 0.240 0.000 1.434 35 D HN 0.097 nan 8.370 nan 0.000 0.509 36 T N -1.779 112.814 114.554 0.064 0.000 3.223 36 T HA 0.441 4.743 4.350 -0.080 0.000 0.259 36 T C 0.201 174.940 174.700 0.065 0.000 1.015 36 T CA -0.276 61.856 62.100 0.054 0.000 0.908 36 T CB -0.175 68.715 68.868 0.036 0.000 1.054 36 T HN 0.069 nan 8.240 nan 0.000 0.567 37 V N 0.626 120.589 119.914 0.083 0.000 3.087 37 V HA 0.503 4.575 4.120 -0.080 0.000 0.306 37 V C -1.393 174.751 176.094 0.084 0.000 1.187 37 V CA -1.124 61.225 62.300 0.081 0.000 0.999 37 V CB 2.721 34.584 31.823 0.068 0.000 1.049 37 V HN 0.155 nan 8.190 nan 0.000 0.431 38 K N 2.280 122.733 120.400 0.089 0.000 2.156 38 K HA 0.585 4.857 4.320 -0.080 0.000 0.254 38 K C -0.750 175.904 176.600 0.090 0.000 0.950 38 K CA -0.432 55.903 56.287 0.079 0.000 0.849 38 K CB 1.663 34.159 32.500 -0.006 0.000 1.100 38 K HN 0.408 nan 8.250 nan 0.000 0.434 39 F N 1.031 121.004 119.950 0.038 0.000 2.490 39 F HA 0.074 4.553 4.527 -0.080 0.000 0.336 39 F C 0.846 176.636 175.800 -0.016 0.000 1.178 39 F CA 0.589 58.636 58.000 0.077 0.000 1.301 39 F CB 0.436 39.455 39.000 0.033 0.000 1.175 39 F HN 0.416 nan 8.300 nan 0.000 0.593 40 H N 0.079 119.288 119.070 0.232 0.000 2.600 40 H HA 0.623 5.131 4.556 -0.081 0.000 0.357 40 H C -0.633 174.777 175.328 0.137 0.000 1.106 40 H CA -0.788 55.343 56.048 0.138 0.000 1.193 40 H CB 1.504 31.316 29.762 0.082 0.000 1.594 40 H HN 0.683 nan 8.280 nan 0.000 0.526 41 A N 2.254 125.187 122.820 0.189 0.000 2.304 41 A HA 0.505 4.777 4.320 -0.080 0.000 0.301 41 A C -0.605 177.064 177.584 0.142 0.000 1.132 41 A CA -0.289 51.830 52.037 0.137 0.000 0.819 41 A CB 0.467 19.513 19.000 0.078 0.000 1.094 41 A HN 0.796 nan 8.150 nan 0.000 0.492 42 D N 1.309 121.795 120.400 0.142 0.000 2.354 42 D HA 0.232 4.824 4.640 -0.080 0.000 0.230 42 D C -1.216 175.207 176.300 0.205 0.000 1.361 42 D CA -0.003 54.091 54.000 0.157 0.000 0.992 42 D CB 1.429 42.324 40.800 0.158 0.000 1.409 42 D HN 0.409 nan 8.370 nan 0.000 0.573 43 T N 3.806 118.450 114.554 0.151 0.000 2.829 43 T HA 0.577 4.879 4.350 -0.080 0.000 0.282 43 T C -0.220 174.573 174.700 0.156 0.000 0.990 43 T CA -0.615 61.545 62.100 0.100 0.000 1.028 43 T CB 0.941 69.812 68.868 0.005 0.000 0.951 43 T HN 0.352 nan 8.240 nan 0.000 0.460 44 W N 1.468 122.766 121.300 -0.003 0.000 3.039 44 W HA 0.782 5.392 4.660 -0.082 0.000 0.354 44 W C -1.025 175.481 176.519 -0.021 0.000 1.206 44 W CA -0.894 56.445 57.345 -0.009 0.000 1.134 44 W CB 0.995 30.450 29.460 -0.007 0.000 1.493 44 W HN 0.649 nan 8.180 nan 0.000 0.591 45 T N -0.506 114.148 114.554 0.166 0.000 2.649 45 T HA 0.471 4.773 4.350 -0.080 0.000 0.305 45 T C -0.236 174.598 174.700 0.223 0.000 1.409 45 T CA -0.389 61.647 62.100 -0.108 0.000 1.021 45 T CB 1.805 70.605 68.868 -0.113 0.000 1.726 45 T HN 0.564 nan 8.240 nan 0.000 0.475 46 R N -1.112 119.431 120.500 0.072 0.000 2.188 46 R HA 0.733 5.024 4.340 -0.080 0.000 0.118 46 R C 1.094 177.430 176.300 0.060 0.000 1.695 46 R CA 0.169 56.332 56.100 0.105 0.000 1.482 46 R CB -0.436 29.908 30.300 0.074 0.000 1.232 46 R HN 0.658 nan 8.270 nan 0.000 0.459 47 G N -0.538 108.285 108.800 0.038 0.000 2.938 47 G HA2 0.042 3.954 3.960 -0.080 0.000 0.144 47 G HA3 0.042 3.954 3.960 -0.080 0.000 0.144 47 G C 0.140 175.062 174.900 0.037 0.000 1.366 47 G CA -0.102 45.020 45.100 0.037 0.000 0.852 47 G HN 0.202 nan 8.290 nan 0.000 0.638 48 N N 1.381 120.101 118.700 0.033 0.000 2.254 48 N HA 0.097 4.788 4.740 -0.080 0.000 0.252 48 N C 0.235 175.768 175.510 0.039 0.000 1.311 48 N CA 0.078 53.146 53.050 0.029 0.000 0.931 48 N CB -0.577 37.925 38.487 0.025 0.000 1.088 48 N HN 0.123 nan 8.380 nan 0.000 0.421 49 D N 0.036 120.470 120.400 0.057 0.000 2.746 49 D HA 0.018 4.610 4.640 -0.080 0.000 0.233 49 D C 0.606 177.026 176.300 0.201 0.000 1.120 49 D CA 0.153 54.223 54.000 0.117 0.000 1.421 49 D CB -1.008 39.852 40.800 0.101 0.000 1.142 49 D HN 0.536 nan 8.370 nan 0.000 0.479 50 G N 0.273 109.095 108.800 0.037 0.000 3.159 50 G HA2 0.466 4.378 3.960 -0.080 0.000 0.232 50 G HA3 0.466 4.378 3.960 -0.080 0.000 0.232 50 G C 0.872 175.307 174.900 -0.776 0.000 1.116 50 G CA 0.343 45.355 45.100 -0.146 0.000 0.767 50 G HN 0.736 nan 8.290 nan 0.000 0.547 51 G N -1.110 107.301 108.800 -0.648 0.000 2.445 51 G HA2 0.433 4.345 3.960 -0.080 0.000 0.212 51 G HA3 0.433 4.345 3.960 -0.080 0.000 0.212 51 G C 0.338 174.931 174.900 -0.511 0.000 1.217 51 G CA 0.184 44.822 45.100 -0.769 0.000 1.002 51 G HN 1.817 nan 8.290 nan 0.000 0.574 52 G N -2.335 106.091 108.800 -0.623 0.000 2.513 52 G HA2 0.776 4.688 3.960 -0.080 0.000 0.182 52 G HA3 0.776 4.688 3.960 -0.080 0.000 0.182 52 G C 0.180 174.373 174.900 -1.178 0.000 1.190 52 G CA 1.191 45.661 45.100 -1.049 0.000 0.987 52 G HN 2.713 nan 8.290 nan 0.000 0.479 53 G N -1.944 105.838 108.800 -1.698 0.000 2.608 53 G HA2 0.634 4.546 3.960 -0.080 0.000 0.291 53 G HA3 0.634 4.546 3.960 -0.080 0.000 0.291 53 G C -1.614 172.901 174.900 -0.643 0.000 1.425 53 G CA 0.416 44.907 45.100 -1.014 0.000 0.787 53 G HN 1.025 nan 8.290 nan 0.000 0.484 54 T N 1.106 115.585 114.554 -0.124 0.000 2.864 54 T HA 0.599 4.901 4.350 -0.080 0.000 0.299 54 T C -0.281 174.522 174.700 0.172 0.000 1.011 54 T CA -0.201 61.929 62.100 0.049 0.000 0.975 54 T CB 1.214 70.075 68.868 -0.011 0.000 0.962 54 T HN 0.440 nan 8.240 nan 0.000 0.448 55 S N 4.193 120.054 115.700 0.269 0.000 2.480 55 S HA 0.542 4.964 4.470 -0.080 0.000 0.286 55 S C -0.098 174.604 174.600 0.170 0.000 1.180 55 S CA -0.739 57.591 58.200 0.217 0.000 1.075 55 S CB 0.526 63.850 63.200 0.207 0.000 0.996 55 S HN 0.569 nan 8.310 nan 0.000 0.487 56 M N 3.632 123.327 119.600 0.158 0.000 2.167 56 M HA 0.469 4.900 4.480 -0.080 0.000 0.333 56 M C -1.211 175.331 176.300 0.402 0.000 1.030 56 M CA -0.685 54.760 55.300 0.242 0.000 0.963 56 M CB 1.571 34.240 32.600 0.115 0.000 1.589 56 M HN 0.230 nan 8.290 nan 0.000 0.431 57 V N 4.664 124.805 119.914 0.379 0.000 2.540 57 V HA 0.556 4.628 4.120 -0.080 0.000 0.302 57 V C -0.646 175.463 176.094 0.025 0.000 1.035 57 V CA -0.723 61.706 62.300 0.216 0.000 0.873 57 V CB 2.700 34.587 31.823 0.106 0.000 0.992 57 V HN 0.818 nan 8.190 nan 0.000 0.428 58 I N 3.712 124.078 120.570 -0.341 0.000 2.441 58 I HA 0.579 4.700 4.170 -0.080 0.000 0.295 58 I C -0.553 175.441 176.117 -0.204 0.000 0.994 58 I CA -0.093 60.898 61.300 -0.516 0.000 1.144 58 I CB 1.624 38.907 38.000 -1.196 0.000 1.314 58 I HN 0.704 nan 8.210 nan 0.000 0.445 59 Q N 5.353 125.087 119.800 -0.109 0.000 2.359 59 Q HA 0.297 4.589 4.340 -0.080 0.000 0.274 59 Q C -1.347 174.647 176.000 -0.010 0.000 1.074 59 Q CA -0.866 54.909 55.803 -0.047 0.000 0.810 59 Q CB 2.049 30.750 28.738 -0.062 0.000 1.342 59 Q HN 0.633 nan 8.270 nan 0.000 0.427 60 D N 0.970 121.380 120.400 0.016 0.000 2.697 60 D HA -0.157 4.435 4.640 -0.080 0.000 0.238 60 D C 0.068 176.390 176.300 0.037 0.000 1.152 60 D CA 1.352 55.369 54.000 0.029 0.000 0.666 60 D CB -1.198 39.612 40.800 0.017 0.000 1.037 60 D HN 0.737 nan 8.370 nan 0.000 0.423 61 G N -0.360 108.473 108.800 0.054 0.000 2.563 61 G HA2 0.407 4.319 3.960 -0.080 0.000 0.283 61 G HA3 0.407 4.319 3.960 -0.080 0.000 0.283 61 G C 1.193 176.108 174.900 0.026 0.000 1.309 61 G CA 0.219 45.351 45.100 0.053 0.000 1.022 61 G HN 0.196 nan 8.290 nan 0.000 0.501 62 T N -3.930 110.626 114.554 0.004 0.000 3.081 62 T HA 0.140 4.442 4.350 -0.080 0.000 0.250 62 T C 1.631 176.288 174.700 -0.071 0.000 1.100 62 T CA 1.265 63.357 62.100 -0.013 0.000 1.038 62 T CB 0.284 69.146 68.868 -0.011 0.000 0.962 62 T HN 0.311 nan 8.240 nan 0.000 0.516 63 T N 0.694 115.156 114.554 -0.152 0.000 3.234 63 T HA 0.376 4.678 4.350 -0.080 0.000 0.235 63 T C -0.175 174.267 174.700 -0.429 0.000 0.971 63 T CA -0.111 61.745 62.100 -0.406 0.000 1.292 63 T CB -0.104 68.364 68.868 -0.667 0.000 0.994 63 T HN 0.337 nan 8.240 nan 0.000 0.412 64 F N 2.304 122.276 119.950 0.037 0.000 2.405 64 F HA 0.396 4.875 4.527 -0.080 0.000 0.355 64 F C 1.516 177.324 175.800 0.014 0.000 1.121 64 F CA -0.717 57.305 58.000 0.038 0.000 1.112 64 F CB 1.218 40.235 39.000 0.028 0.000 1.126 64 F HN 0.166 nan 8.300 nan 0.000 0.481 65 E N 2.659 122.976 120.200 0.196 0.000 2.107 65 E HA -0.080 4.222 4.350 -0.080 0.000 0.191 65 E C 0.156 176.811 176.600 0.091 0.000 0.982 65 E CA 0.964 57.433 56.400 0.114 0.000 0.809 65 E CB 0.378 30.131 29.700 0.090 0.000 0.756 65 E HN 0.547 nan 8.360 nan 0.000 0.459 66 K N -1.182 119.297 120.400 0.132 0.000 2.570 66 K HA 0.466 4.738 4.320 -0.080 0.000 0.256 66 K C -1.659 174.986 176.600 0.075 0.000 0.939 66 K CA -0.228 56.109 56.287 0.083 0.000 0.833 66 K CB 1.959 34.515 32.500 0.094 0.000 1.318 66 K HN 0.119 nan 8.250 nan 0.000 0.433 67 G N 1.106 109.897 108.800 -0.014 0.000 2.766 67 G HA2 0.614 4.525 3.960 -0.080 0.000 0.297 67 G HA3 0.614 4.525 3.960 -0.080 0.000 0.297 67 G C -1.283 173.663 174.900 0.076 0.000 1.431 67 G CA -0.666 44.413 45.100 -0.035 0.000 1.042 67 G HN 0.619 nan 8.290 nan 0.000 0.542 68 G N -0.606 108.258 108.800 0.107 0.000 2.566 68 G HA2 0.625 4.537 3.960 -0.080 0.000 0.311 68 G HA3 0.625 4.537 3.960 -0.080 0.000 0.311 68 G C -1.151 173.818 174.900 0.114 0.000 1.322 68 G CA -0.666 44.527 45.100 0.154 0.000 0.969 68 G HN 1.095 nan 8.290 nan 0.000 0.490 69 V N 2.641 122.616 119.914 0.102 0.000 2.385 69 V HA 0.347 4.419 4.120 -0.080 0.000 0.277 69 V C -0.852 175.230 176.094 -0.019 0.000 1.012 69 V CA -1.145 61.127 62.300 -0.046 0.000 0.832 69 V CB 0.905 32.585 31.823 -0.239 0.000 1.028 69 V HN 0.638 nan 8.190 nan 0.000 0.436 70 N N 2.331 121.041 118.700 0.016 0.000 2.370 70 N HA 0.786 5.478 4.740 -0.080 0.000 0.303 70 N C -0.984 174.562 175.510 0.061 0.000 1.103 70 N CA -0.408 52.684 53.050 0.070 0.000 0.848 70 N CB 2.529 41.083 38.487 0.111 0.000 1.235 70 N HN 0.360 nan 8.380 nan 0.000 0.496 71 V N 0.666 120.627 119.914 0.079 0.000 2.577 71 V HA 0.627 4.698 4.120 -0.080 0.000 0.303 71 V C -0.732 175.381 176.094 0.032 0.000 1.042 71 V CA -0.440 61.882 62.300 0.036 0.000 0.872 71 V CB 1.756 33.575 31.823 -0.006 0.000 0.998 71 V HN 0.650 nan 8.190 nan 0.000 0.423 72 S N 3.163 118.863 115.700 0.000 0.000 2.548 72 S HA 0.809 5.230 4.470 -0.080 0.000 0.276 72 S C -1.230 173.282 174.600 -0.147 0.000 1.129 72 S CA -0.438 57.729 58.200 -0.056 0.000 0.931 72 S CB 1.897 65.165 63.200 0.114 0.000 1.068 72 S HN 0.475 nan 8.310 nan 0.000 0.480 73 V N 4.195 123.970 119.914 -0.231 0.000 2.447 73 V HA 0.696 4.768 4.120 -0.080 0.000 0.292 73 V C -0.687 175.144 176.094 -0.438 0.000 1.021 73 V CA -0.553 61.589 62.300 -0.263 0.000 0.850 73 V CB 1.419 33.208 31.823 -0.055 0.000 1.005 73 V HN 0.618 nan 8.190 nan 0.000 0.426 74 V N 5.934 125.518 119.914 -0.551 0.000 2.971 74 V HA 0.867 4.938 4.120 -0.080 0.000 0.309 74 V C -1.589 174.081 176.094 -0.708 0.000 1.130 74 V CA -0.541 61.353 62.300 -0.676 0.000 0.964 74 V CB 2.546 34.244 31.823 -0.208 0.000 1.029 74 V HN 0.954 nan 8.190 nan 0.000 0.427 75 Y N 1.547 121.528 120.300 -0.532 0.000 2.687 75 Y HA 0.876 5.377 4.550 -0.082 0.000 0.338 75 Y C -0.154 175.415 175.900 -0.552 0.000 1.189 75 Y CA -0.463 57.122 58.100 -0.859 0.000 1.097 75 Y CB 0.753 39.065 38.460 -0.246 0.000 1.342 75 Y HN 1.412 nan 8.280 nan 0.000 0.461 76 G N 0.788 109.435 108.800 -0.255 0.000 2.225 76 G HA2 0.026 3.937 3.960 -0.080 0.000 0.203 76 G HA3 0.026 3.937 3.960 -0.080 0.000 0.203 76 G C -1.448 173.649 174.900 0.328 0.000 1.335 76 G CA -0.855 44.305 45.100 0.099 0.000 1.183 76 G HN 0.761 nan 8.290 nan 0.000 0.488 77 Q N 0.417 120.406 119.800 0.315 0.000 2.337 77 Q HA 0.422 4.714 4.340 -0.080 0.000 0.255 77 Q C 0.532 176.746 176.000 0.357 0.000 1.205 77 Q CA -0.051 55.925 55.803 0.289 0.000 0.902 77 Q CB 0.576 29.419 28.738 0.175 0.000 1.433 77 Q HN 0.501 nan 8.270 nan 0.000 0.471 78 L N 3.132 124.589 121.223 0.391 0.000 2.451 78 L HA 0.060 4.352 4.340 -0.080 0.000 0.272 78 L C 0.150 177.074 176.870 0.091 0.000 1.258 78 L CA 0.083 55.023 54.840 0.166 0.000 1.132 78 L CB -0.086 42.087 42.059 0.189 0.000 1.361 78 L HN 0.526 nan 8.230 nan 0.000 0.438 79 S N 5.095 120.825 115.700 0.050 0.000 2.559 79 S HA 0.107 4.529 4.470 -0.080 0.000 0.282 79 S C -1.046 173.569 174.600 0.025 0.000 1.336 79 S CA -0.554 57.667 58.200 0.035 0.000 1.037 79 S CB 0.650 63.857 63.200 0.012 0.000 0.853 79 S HN 0.589 nan 8.310 nan 0.000 0.523 80 P HA 0.065 nan 4.420 nan 0.000 0.222 80 P C 1.191 178.512 177.300 0.035 0.000 1.153 80 P CA 1.249 64.374 63.100 0.042 0.000 0.798 80 P CB -0.305 31.417 31.700 0.037 0.000 0.796 81 A N 0.522 123.350 122.820 0.013 0.000 2.070 81 A HA 0.048 4.320 4.320 -0.080 0.000 0.220 81 A C 2.280 179.872 177.584 0.013 0.000 1.159 81 A CA 1.715 53.755 52.037 0.005 0.000 0.656 81 A CB -1.196 17.794 19.000 -0.017 0.000 0.800 81 A HN 0.258 nan 8.150 nan 0.000 0.453 82 A N -0.957 121.874 122.820 0.019 0.000 2.195 82 A HA 0.344 4.616 4.320 -0.080 0.000 0.210 82 A C 1.920 179.637 177.584 0.221 0.000 1.165 82 A CA 0.838 52.920 52.037 0.075 0.000 0.806 82 A CB -0.279 18.658 19.000 -0.104 0.000 0.847 82 A HN 0.257 nan 8.150 nan 0.000 0.482 83 V N 1.136 121.126 119.914 0.126 0.000 2.307 83 V HA -0.276 3.795 4.120 -0.080 0.000 0.245 83 V C 2.854 178.938 176.094 -0.017 0.000 1.045 83 V CA 2.224 64.595 62.300 0.119 0.000 1.024 83 V CB -1.240 30.678 31.823 0.159 0.000 0.651 83 V HN 0.779 nan 8.190 nan 0.000 0.449 84 S N 1.929 117.565 115.700 -0.107 0.000 2.451 84 S HA -0.415 4.007 4.470 -0.080 0.000 0.272 84 S C 1.946 176.312 174.600 -0.389 0.000 1.136 84 S CA 2.348 60.300 58.200 -0.412 0.000 1.209 84 S CB -1.068 62.055 63.200 -0.129 0.000 1.130 84 S HN 0.785 nan 8.310 nan 0.000 0.440 85 A N 1.038 123.800 122.820 -0.096 0.000 1.956 85 A HA 0.402 4.673 4.320 -0.080 0.000 0.212 85 A C 2.222 179.706 177.584 -0.166 0.000 1.188 85 A CA 0.818 52.847 52.037 -0.014 0.000 0.675 85 A CB -0.596 18.529 19.000 0.207 0.000 0.845 85 A HN 0.456 nan 8.150 nan 0.000 0.455 86 M N -0.329 119.068 119.600 -0.339 0.000 2.221 86 M HA -0.276 4.156 4.480 -0.080 0.000 0.247 86 M C 0.634 176.611 176.300 -0.538 0.000 1.077 86 M CA 2.343 57.156 55.300 -0.811 0.000 1.064 86 M CB -0.451 31.849 32.600 -0.501 0.000 1.325 86 M HN 0.638 nan 8.290 nan 0.000 0.405 87 K N -4.233 115.984 120.400 -0.305 0.000 2.615 87 K HA 0.620 4.892 4.320 -0.080 0.000 0.291 87 K C 0.161 176.708 176.600 -0.089 0.000 1.017 87 K CA -0.219 55.954 56.287 -0.191 0.000 0.882 87 K CB 0.867 33.096 32.500 -0.453 0.000 1.522 87 K HN -0.163 nan 8.250 nan 0.000 0.412 88 A N 0.081 122.918 122.820 0.028 0.000 1.969 88 A HA -0.061 4.210 4.320 -0.080 0.000 0.218 88 A C 0.076 177.715 177.584 0.091 0.000 1.169 88 A CA 2.205 54.324 52.037 0.137 0.000 0.635 88 A CB -0.589 18.609 19.000 0.330 0.000 0.810 88 A HN 0.721 nan 8.150 nan 0.000 0.445 89 D N -2.751 117.659 120.400 0.017 0.000 2.351 89 D HA 0.375 4.967 4.640 -0.080 0.000 0.235 89 D C -0.846 175.373 176.300 -0.135 0.000 1.331 89 D CA -0.251 53.747 54.000 -0.003 0.000 0.959 89 D CB -0.095 40.686 40.800 -0.031 0.000 1.432 89 D HN 0.350 nan 8.370 nan 0.000 0.544 90 H N 2.123 121.038 119.070 -0.258 0.000 3.379 90 H HA -0.188 4.323 4.556 -0.076 0.000 0.298 90 H C -1.050 174.211 175.328 -0.112 0.000 0.834 90 H CA 0.916 56.866 56.048 -0.162 0.000 0.911 90 H CB -0.131 29.559 29.762 -0.120 0.000 1.500 90 H HN 0.384 nan 8.280 nan 0.000 0.324 91 K N 3.414 123.557 120.400 -0.428 0.000 2.459 91 K HA 0.288 4.560 4.320 -0.080 0.000 0.218 91 K C 0.075 176.543 176.600 -0.219 0.000 1.067 91 K CA -0.382 55.678 56.287 -0.378 0.000 1.045 91 K CB 0.373 32.611 32.500 -0.437 0.000 1.623 91 K HN 0.518 nan 8.250 nan 0.000 0.509 92 N N 2.859 121.435 118.700 -0.206 0.000 2.938 92 N HA -0.003 4.688 4.740 -0.080 0.000 0.286 92 N C -0.183 175.234 175.510 -0.154 0.000 1.316 92 N CA 0.292 53.232 53.050 -0.183 0.000 1.063 92 N CB -0.064 38.284 38.487 -0.231 0.000 1.388 92 N HN 0.504 nan 8.380 nan 0.000 0.545 93 L N -0.790 120.359 121.223 -0.123 0.000 3.580 93 L HA 0.374 4.666 4.340 -0.080 0.000 0.202 93 L C -0.395 176.450 176.870 -0.041 0.000 1.328 93 L CA -0.686 54.114 54.840 -0.067 0.000 1.173 93 L CB 0.321 42.349 42.059 -0.051 0.000 1.785 93 L HN 0.036 nan 8.230 nan 0.000 0.639 94 R N 0.277 120.757 120.500 -0.033 0.000 3.120 94 R HA 0.060 4.352 4.340 -0.080 0.000 0.381 94 R C -1.388 174.914 176.300 0.005 0.000 1.157 94 R CA -0.055 56.028 56.100 -0.028 0.000 1.130 94 R CB -0.973 29.299 30.300 -0.047 0.000 2.812 94 R HN 0.373 nan 8.270 nan 0.000 0.588 95 L N 0.748 121.975 121.223 0.006 0.000 2.460 95 L HA 0.256 4.548 4.340 -0.080 0.000 0.275 95 L C -2.409 174.471 176.870 0.016 0.000 1.448 95 L CA -0.965 53.888 54.840 0.022 0.000 0.679 95 L CB 1.766 43.848 42.059 0.039 0.000 0.945 95 L HN 0.386 nan 8.230 nan 0.000 0.517 96 P HA 0.180 nan 4.420 nan 0.000 0.190 96 P C -0.474 176.832 177.300 0.010 0.000 1.887 96 P CA -0.254 62.852 63.100 0.009 0.000 1.194 96 P CB 0.375 32.076 31.700 0.002 0.000 1.732 97 E N 1.461 121.670 120.200 0.015 0.000 2.161 97 E HA 0.066 4.368 4.350 -0.080 0.000 0.263 97 E C -0.860 175.748 176.600 0.014 0.000 1.185 97 E CA -0.509 55.900 56.400 0.015 0.000 0.938 97 E CB -0.062 29.649 29.700 0.019 0.000 1.023 97 E HN 0.249 nan 8.360 nan 0.000 0.433 98 D N 6.500 126.906 120.400 0.010 0.000 2.358 98 D HA 0.103 4.695 4.640 -0.080 0.000 0.258 98 D C -1.426 174.880 176.300 0.009 0.000 1.223 98 D CA -0.858 53.147 54.000 0.009 0.000 0.886 98 D CB 0.472 41.276 40.800 0.006 0.000 1.120 98 D HN 0.436 nan 8.370 nan 0.000 0.482 99 P HA 0.138 nan 4.420 nan 0.000 0.312 99 P C -0.029 177.275 177.300 0.008 0.000 1.307 99 P CA -0.638 62.468 63.100 0.010 0.000 0.738 99 P CB 0.663 32.369 31.700 0.011 0.000 1.422 100 K N 0.105 120.510 120.400 0.007 0.000 2.312 100 K HA 0.247 4.518 4.320 -0.080 0.000 0.287 100 K C -0.058 176.546 176.600 0.005 0.000 1.062 100 K CA 0.408 56.699 56.287 0.006 0.000 0.934 100 K CB -0.213 32.290 32.500 0.006 0.000 1.027 100 K HN 0.575 nan 8.250 nan 0.000 0.478 101 T N 1.499 116.055 114.554 0.004 0.000 13.851 101 T HA -0.271 4.031 4.350 -0.080 0.000 0.419 101 T C 0.966 175.668 174.700 0.003 0.000 1.441 101 T CA 1.175 63.277 62.100 0.003 0.000 2.343 101 T CB -1.554 67.316 68.868 0.003 0.000 2.775 101 T HN 0.758 nan 8.240 nan 0.000 0.418 102 G N 1.108 109.910 108.800 0.004 0.000 2.583 102 G HA2 0.625 4.537 3.960 -0.080 0.000 0.214 102 G HA3 0.625 4.537 3.960 -0.080 0.000 0.214 102 G C -0.117 174.785 174.900 0.004 0.000 2.072 102 G CA -0.416 44.686 45.100 0.003 0.000 0.745 102 G HN 0.656 nan 8.290 nan 0.000 0.762 103 L N 2.895 124.121 121.223 0.005 0.000 2.418 103 L HA 0.248 4.540 4.340 -0.080 0.000 0.274 103 L C -0.870 176.004 176.870 0.008 0.000 1.135 103 L CA -0.960 53.884 54.840 0.006 0.000 0.870 103 L CB 1.375 43.438 42.059 0.006 0.000 1.154 103 L HN 0.428 nan 8.230 nan 0.000 0.462 104 P HA 0.120 nan 4.420 nan 0.000 0.188 104 P C -0.277 177.030 177.300 0.012 0.000 1.011 104 P CA 0.096 63.202 63.100 0.009 0.000 0.951 104 P CB 0.420 32.122 31.700 0.004 0.000 0.753 105 V N 2.170 122.090 119.914 0.010 0.000 2.356 105 V HA 0.490 4.562 4.120 -0.080 0.000 0.258 105 V C 0.015 176.120 176.094 0.019 0.000 1.065 105 V CA 0.603 62.908 62.300 0.009 0.000 0.935 105 V CB -0.742 31.080 31.823 -0.002 0.000 1.061 105 V HN 0.585 nan 8.190 nan 0.000 0.484 106 T N 1.845 116.415 114.554 0.026 0.000 2.656 106 T HA 0.176 4.478 4.350 -0.080 0.000 0.212 106 T C -0.653 174.074 174.700 0.045 0.000 2.381 106 T CA -0.120 62.004 62.100 0.040 0.000 0.967 106 T CB 0.498 69.392 68.868 0.044 0.000 2.452 106 T HN 0.508 nan 8.240 nan 0.000 0.319 107 D N -0.408 120.024 120.400 0.054 0.000 5.161 107 D HA 0.075 4.667 4.640 -0.080 0.000 0.143 107 D C 0.014 176.360 176.300 0.075 0.000 0.573 107 D CA 0.989 55.023 54.000 0.057 0.000 1.022 107 D CB -1.316 39.514 40.800 0.049 0.000 0.813 107 D HN 1.238 nan 8.370 nan 0.000 0.583 108 G N 0.962 109.811 108.800 0.082 0.000 3.405 108 G HA2 0.601 4.513 3.960 -0.080 0.000 0.318 108 G HA3 0.601 4.513 3.960 -0.080 0.000 0.318 108 G C -0.242 174.726 174.900 0.112 0.000 1.597 108 G CA 0.154 45.310 45.100 0.094 0.000 1.022 108 G HN 0.329 nan 8.290 nan 0.000 0.506 109 V N 0.486 120.491 119.914 0.150 0.000 3.189 109 V HA 0.723 4.795 4.120 -0.080 0.000 0.312 109 V C -1.017 175.225 176.094 0.247 0.000 1.452 109 V CA -1.379 61.033 62.300 0.188 0.000 1.006 109 V CB 2.049 33.992 31.823 0.200 0.000 1.083 109 V HN 0.657 nan 8.190 nan 0.000 0.481 110 K N 1.223 121.827 120.400 0.341 0.000 2.588 110 K HA 0.686 4.957 4.320 -0.080 0.000 0.250 110 K C -1.395 175.601 176.600 0.660 0.000 0.972 110 K CA -0.343 56.172 56.287 0.380 0.000 0.821 110 K CB 2.100 34.698 32.500 0.163 0.000 1.249 110 K HN 0.647 nan 8.250 nan 0.000 0.442 111 F N 1.248 121.487 119.950 0.482 0.000 2.579 111 F HA 0.818 5.295 4.527 -0.083 0.000 0.324 111 F C -1.571 174.633 175.800 0.675 0.000 1.058 111 F CA -1.395 56.991 58.000 0.643 0.000 0.944 111 F CB 1.605 40.934 39.000 0.548 0.000 1.245 111 F HN 0.499 nan 8.300 nan 0.000 0.477 112 F N 2.583 122.775 119.950 0.403 0.000 2.561 112 F HA 0.838 5.315 4.527 -0.084 0.000 0.313 112 F C -1.597 174.299 175.800 0.160 0.000 1.126 112 F CA -0.819 57.255 58.000 0.123 0.000 0.918 112 F CB 1.698 40.939 39.000 0.402 0.000 1.199 112 F HN 0.948 nan 8.300 nan 0.000 0.444 113 A N 4.467 126.844 122.820 -0.738 0.000 2.422 113 A HA 0.772 5.044 4.320 -0.080 0.000 0.302 113 A C -1.241 175.729 177.584 -1.024 0.000 1.041 113 A CA -0.366 51.104 52.037 -0.946 0.000 0.708 113 A CB 0.617 18.993 19.000 -1.040 0.000 1.257 113 A HN 1.407 nan 8.150 nan 0.000 0.414 114 C N 0.346 119.183 119.300 -0.773 0.000 2.712 114 C HA 1.074 5.486 4.460 -0.080 0.000 0.308 114 C C 0.242 175.107 174.990 -0.209 0.000 1.201 114 C CA 0.021 58.807 59.018 -0.386 0.000 1.554 114 C CB 0.946 28.583 27.740 -0.171 0.000 2.117 114 C HN 2.098 nan 8.230 nan 0.000 0.480 115 G N 1.163 109.896 108.800 -0.112 0.000 2.489 115 G HA2 0.545 4.457 3.960 -0.080 0.000 0.291 115 G HA3 0.545 4.457 3.960 -0.080 0.000 0.291 115 G C -2.291 172.618 174.900 0.015 0.000 1.487 115 G CA -0.745 44.333 45.100 -0.036 0.000 0.795 115 G HN 1.172 nan 8.290 nan 0.000 0.513 116 L N 0.770 122.033 121.223 0.066 0.000 2.307 116 L HA 0.824 5.116 4.340 -0.080 0.000 0.282 116 L C 0.130 176.991 176.870 -0.015 0.000 1.051 116 L CA -0.504 54.375 54.840 0.064 0.000 0.804 116 L CB 1.889 44.057 42.059 0.182 0.000 1.197 116 L HN 0.535 nan 8.230 nan 0.000 0.431 117 S N 5.550 121.241 115.700 -0.016 0.000 2.594 117 S HA 0.807 5.229 4.470 -0.080 0.000 0.296 117 S C -0.803 173.763 174.600 -0.057 0.000 1.124 117 S CA -0.719 57.457 58.200 -0.039 0.000 1.011 117 S CB 1.046 64.282 63.200 0.060 0.000 1.016 117 S HN 0.607 nan 8.310 nan 0.000 0.485 118 M N 3.378 122.889 119.600 -0.150 0.000 2.371 118 M HA 0.818 5.250 4.480 -0.080 0.000 0.287 118 M C -1.949 174.293 176.300 -0.097 0.000 1.149 118 M CA -0.767 54.458 55.300 -0.125 0.000 0.929 118 M CB 1.864 34.345 32.600 -0.199 0.000 1.683 118 M HN 0.200 nan 8.290 nan 0.000 0.470 119 V N 3.839 123.724 119.914 -0.048 0.000 2.680 119 V HA 0.722 4.793 4.120 -0.080 0.000 0.309 119 V C -0.645 175.292 176.094 -0.262 0.000 1.052 119 V CA -0.630 61.591 62.300 -0.131 0.000 0.908 119 V CB 2.184 33.961 31.823 -0.078 0.000 1.001 119 V HN 0.813 nan 8.190 nan 0.000 0.431 120 I N 3.437 123.778 120.570 -0.382 0.000 2.534 120 I HA 0.464 4.586 4.170 -0.080 0.000 0.288 120 I C -1.058 174.882 176.117 -0.296 0.000 1.077 120 I CA -0.429 60.711 61.300 -0.267 0.000 1.051 120 I CB 2.139 40.046 38.000 -0.155 0.000 1.234 120 I HN 0.655 nan 8.210 nan 0.000 0.425 121 H N 5.355 124.472 119.070 0.078 0.000 2.762 121 H HA 0.364 4.872 4.556 -0.080 0.000 0.310 121 H C -2.541 172.902 175.328 0.191 0.000 1.004 121 H CA -1.913 54.168 56.048 0.055 0.000 1.267 121 H CB 1.764 31.478 29.762 -0.079 0.000 1.437 121 H HN 0.157 nan 8.280 nan 0.000 0.498 122 P HA -0.062 nan 4.420 nan 0.000 0.269 122 P C 1.347 178.681 177.300 0.057 0.000 1.209 122 P CA -0.148 63.065 63.100 0.187 0.000 0.776 122 P CB 1.418 33.182 31.700 0.106 0.000 0.876 123 V N 1.059 120.973 119.914 0.000 0.000 2.295 123 V HA -0.170 3.901 4.120 -0.080 0.000 0.246 123 V C 1.260 177.271 176.094 -0.138 0.000 1.049 123 V CA 1.594 63.876 62.300 -0.031 0.000 1.024 123 V CB -0.865 30.960 31.823 0.004 0.000 0.648 123 V HN 0.681 nan 8.190 nan 0.000 0.447 124 N N 0.525 119.156 118.700 -0.115 0.000 2.430 124 N HA 0.083 4.774 4.740 -0.080 0.000 0.265 124 N C -1.766 173.627 175.510 -0.195 0.000 1.100 124 N CA -1.576 51.363 53.050 -0.186 0.000 0.961 124 N CB 1.818 40.338 38.487 0.055 0.000 1.075 124 N HN 0.019 nan 8.380 nan 0.000 0.478 125 P HA -0.179 nan 4.420 nan 0.000 0.218 125 P C 0.802 178.099 177.300 -0.006 0.000 1.152 125 P CA 1.480 64.449 63.100 -0.218 0.000 0.857 125 P CB 0.097 31.574 31.700 -0.373 0.000 0.787 126 H N -1.380 117.764 119.070 0.122 0.000 2.495 126 H HA 0.214 4.722 4.556 -0.080 0.000 0.287 126 H C 0.852 176.287 175.328 0.178 0.000 1.033 126 H CA 0.697 56.885 56.048 0.233 0.000 1.307 126 H CB -0.282 29.543 29.762 0.105 0.000 1.401 126 H HN 0.075 nan 8.280 nan 0.000 0.555 127 A N 3.385 126.300 122.820 0.157 0.000 2.289 127 A HA 0.348 4.620 4.320 -0.080 0.000 0.298 127 A C -2.179 175.472 177.584 0.112 0.000 1.208 127 A CA -1.434 50.648 52.037 0.076 0.000 0.845 127 A CB 0.615 19.604 19.000 -0.019 0.000 1.125 127 A HN -0.011 nan 8.150 nan 0.000 0.517 128 P HA 0.216 nan 4.420 nan 0.000 0.278 128 P C 0.140 177.579 177.300 0.231 0.000 1.238 128 P CA -0.035 63.157 63.100 0.154 0.000 0.794 128 P CB 0.864 32.643 31.700 0.132 0.000 0.955 129 T N 1.212 115.837 114.554 0.119 0.000 2.802 129 T HA 0.330 4.632 4.350 -0.080 0.000 0.305 129 T C 0.154 174.860 174.700 0.009 0.000 1.053 129 T CA 0.744 62.876 62.100 0.053 0.000 1.058 129 T CB 0.015 68.846 68.868 -0.062 0.000 0.988 129 T HN 0.556 nan 8.240 nan 0.000 0.539 130 T N 1.099 115.589 114.554 -0.106 0.000 2.957 130 T HA 0.339 4.641 4.350 -0.080 0.000 0.336 130 T C -1.929 172.720 174.700 -0.085 0.000 1.462 130 T CA -0.766 61.253 62.100 -0.135 0.000 1.073 130 T CB 1.040 69.740 68.868 -0.280 0.000 1.319 130 T HN 0.702 nan 8.240 nan 0.000 0.485 131 H N 4.029 123.011 119.070 -0.147 0.000 2.679 131 H HA 0.837 5.345 4.556 -0.081 0.000 0.367 131 H C -1.734 173.524 175.328 -0.117 0.000 1.162 131 H CA -0.792 55.179 56.048 -0.128 0.000 1.181 131 H CB 1.940 31.630 29.762 -0.119 0.000 1.693 131 H HN 0.659 nan 8.280 nan 0.000 0.538 132 L N 4.229 124.929 121.223 -0.872 0.000 2.513 132 L HA 0.384 4.675 4.340 -0.080 0.000 0.261 132 L C -1.921 174.397 176.870 -0.919 0.000 0.945 132 L CA -0.635 53.733 54.840 -0.786 0.000 0.848 132 L CB 2.069 43.815 42.059 -0.521 0.000 1.334 132 L HN 0.672 nan 8.230 nan 0.000 0.407 133 N N 3.138 121.285 118.700 -0.922 0.000 2.324 133 N HA 0.475 5.167 4.740 -0.080 0.000 0.285 133 N C -2.260 172.638 175.510 -1.021 0.000 1.076 133 N CA -0.229 52.418 53.050 -0.673 0.000 0.864 133 N CB 2.083 40.345 38.487 -0.374 0.000 1.632 133 N HN 0.593 nan 8.380 nan 0.000 0.478 134 Y N 1.734 121.842 120.300 -0.320 0.000 2.401 134 Y HA 0.435 4.935 4.550 -0.082 0.000 0.330 134 Y C 0.017 175.858 175.900 -0.098 0.000 1.071 134 Y CA -0.900 57.030 58.100 -0.283 0.000 1.049 134 Y CB 1.683 39.870 38.460 -0.455 0.000 1.239 134 Y HN 0.457 nan 8.280 nan 0.000 0.437 135 R N 1.660 122.186 120.500 0.044 0.000 2.739 135 R HA 0.597 4.888 4.340 -0.080 0.000 0.271 135 R C -2.304 173.975 176.300 -0.035 0.000 1.010 135 R CA -1.159 54.922 56.100 -0.031 0.000 0.897 135 R CB 2.434 32.616 30.300 -0.197 0.000 1.236 135 R HN 0.682 nan 8.270 nan 0.000 0.466 136 Y N 1.711 121.834 120.300 -0.295 0.000 2.364 136 Y HA 0.579 5.084 4.550 -0.075 0.000 0.340 136 Y C -1.709 173.891 175.900 -0.500 0.000 0.975 136 Y CA -1.033 56.769 58.100 -0.497 0.000 1.089 136 Y CB 1.667 39.820 38.460 -0.512 0.000 1.192 136 Y HN 0.575 nan 8.280 nan 0.000 0.454 137 F N 4.503 123.738 119.950 -1.192 0.000 2.469 137 F HA 0.450 4.934 4.527 -0.072 0.000 0.332 137 F C -0.289 174.770 175.800 -1.236 0.000 1.103 137 F CA -0.525 56.768 58.000 -1.179 0.000 0.979 137 F CB 1.836 39.567 39.000 -2.115 0.000 1.137 137 F HN 0.566 nan 8.300 nan 0.000 0.463 138 E N 1.515 121.628 120.200 -0.144 0.000 2.314 138 E HA 0.532 4.834 4.350 -0.080 0.000 0.272 138 E C -1.523 175.247 176.600 0.283 0.000 0.884 138 E CA -0.724 55.675 56.400 -0.001 0.000 0.753 138 E CB 2.028 31.705 29.700 -0.037 0.000 1.213 138 E HN 0.611 nan 8.360 nan 0.000 0.432 139 T N -0.069 114.579 114.554 0.157 0.000 2.907 139 T HA 0.546 4.848 4.350 -0.080 0.000 0.292 139 T C -0.598 174.139 174.700 0.062 0.000 1.043 139 T CA -0.815 61.505 62.100 0.366 0.000 1.003 139 T CB 0.878 69.999 68.868 0.422 0.000 1.084 139 T HN 0.399 nan 8.240 nan 0.000 0.483 140 W N 0.913 122.356 121.300 0.238 0.000 2.804 140 W HA 0.414 5.032 4.660 -0.070 0.000 0.352 140 W C -0.048 176.558 176.519 0.145 0.000 1.153 140 W CA -0.740 56.709 57.345 0.174 0.000 1.119 140 W CB 1.855 31.405 29.460 0.151 0.000 1.448 140 W HN 0.755 nan 8.180 nan 0.000 0.600 141 N N 0.345 119.234 118.700 0.316 0.000 2.458 141 N HA 0.022 4.714 4.740 -0.080 0.000 0.271 141 N C 1.007 176.642 175.510 0.207 0.000 1.210 141 N CA -0.640 52.536 53.050 0.210 0.000 0.978 141 N CB 0.784 39.356 38.487 0.141 0.000 1.206 141 N HN 0.230 nan 8.380 nan 0.000 0.536 142 Q N 0.898 120.787 119.800 0.149 0.000 2.118 142 Q HA -0.209 4.083 4.340 -0.080 0.000 0.211 142 Q C 0.170 176.237 176.000 0.112 0.000 0.998 142 Q CA 1.688 57.565 55.803 0.122 0.000 0.872 142 Q CB -0.474 28.318 28.738 0.090 0.000 0.925 142 Q HN 0.757 nan 8.270 nan 0.000 0.414 143 D N -2.064 118.401 120.400 0.108 0.000 2.352 143 D HA 0.111 4.703 4.640 -0.080 0.000 0.236 143 D C 0.961 177.324 176.300 0.104 0.000 1.148 143 D CA 0.723 54.778 54.000 0.090 0.000 0.844 143 D CB -0.302 40.543 40.800 0.076 0.000 0.933 143 D HN 0.369 nan 8.370 nan 0.000 0.507 144 G N 0.631 109.513 108.800 0.136 0.000 2.179 144 G HA2 -0.295 3.617 3.960 -0.080 0.000 0.260 144 G HA3 -0.295 3.617 3.960 -0.080 0.000 0.260 144 G C 0.546 175.609 174.900 0.272 0.000 0.977 144 G CA 0.536 45.723 45.100 0.145 0.000 0.641 144 G HN 0.620 nan 8.290 nan 0.000 0.533 145 T N -0.054 114.656 114.554 0.259 0.000 2.847 145 T HA 0.620 4.921 4.350 -0.080 0.000 0.279 145 T C -2.372 172.493 174.700 0.275 0.000 0.984 145 T CA -1.375 60.865 62.100 0.233 0.000 0.988 145 T CB 2.157 71.109 68.868 0.139 0.000 1.040 145 T HN 0.161 nan 8.240 nan 0.000 0.528 146 P HA 0.143 nan 4.420 nan 0.000 0.271 146 P C -0.118 177.168 177.300 -0.024 0.000 1.226 146 P CA -0.044 63.039 63.100 -0.028 0.000 0.765 146 P CB 1.325 33.030 31.700 0.008 0.000 0.835 147 Q N 2.592 122.336 119.800 -0.094 0.000 2.453 147 Q HA 0.167 4.459 4.340 -0.080 0.000 0.192 147 Q C -0.083 175.886 176.000 -0.053 0.000 0.965 147 Q CA 0.868 56.658 55.803 -0.022 0.000 0.836 147 Q CB 0.548 29.320 28.738 0.057 0.000 1.069 147 Q HN 0.469 nan 8.270 nan 0.000 0.594 148 T N -0.308 114.225 114.554 -0.036 0.000 2.812 148 T HA 0.562 4.864 4.350 -0.080 0.000 0.294 148 T C -1.291 173.466 174.700 0.095 0.000 1.159 148 T CA -0.850 61.212 62.100 -0.063 0.000 1.008 148 T CB 1.476 70.302 68.868 -0.069 0.000 1.289 148 T HN 0.613 nan 8.240 nan 0.000 0.514 149 W N -0.533 120.858 121.300 0.151 0.000 3.005 149 W HA 0.672 5.307 4.660 -0.041 0.000 0.343 149 W C -2.658 174.042 176.519 0.302 0.000 1.243 149 W CA -1.600 55.772 57.345 0.045 0.000 1.186 149 W CB 0.507 29.803 29.460 -0.273 0.000 1.453 149 W HN 1.046 nan 8.180 nan 0.000 0.575 150 W N -0.027 121.329 121.300 0.093 0.000 3.057 150 W HA 0.691 5.324 4.660 -0.045 0.000 0.328 150 W C -2.658 173.918 176.519 0.096 0.000 1.232 150 W CA -1.388 56.068 57.345 0.186 0.000 1.187 150 W CB 0.377 29.866 29.460 0.048 0.000 1.417 150 W HN 0.223 nan 8.180 nan 0.000 0.569 151 F N 2.264 122.530 119.950 0.527 0.000 2.421 151 F HA 0.765 5.241 4.527 -0.085 0.000 0.337 151 F C 0.972 177.007 175.800 0.392 0.000 1.105 151 F CA -0.143 58.122 58.000 0.442 0.000 1.049 151 F CB 1.945 41.334 39.000 0.648 0.000 1.139 151 F HN 0.640 nan 8.300 nan 0.000 0.479 152 G N 0.278 109.149 108.800 0.119 0.000 2.537 152 G HA2 0.735 4.647 3.960 -0.080 0.000 0.323 152 G HA3 0.735 4.647 3.960 -0.080 0.000 0.323 152 G C -0.561 173.700 174.900 -1.065 0.000 1.207 152 G CA -0.494 44.342 45.100 -0.440 0.000 0.976 152 G HN 1.043 nan 8.290 nan 0.000 0.487 153 G N -2.158 105.536 108.800 -1.844 0.000 2.359 153 G HA2 0.714 4.626 3.960 -0.080 0.000 0.293 153 G HA3 0.714 4.626 3.960 -0.080 0.000 0.293 153 G C -0.282 173.653 174.900 -1.609 0.000 1.300 153 G CA 0.513 44.651 45.100 -1.603 0.000 0.888 153 G HN 2.373 nan 8.290 nan 0.000 0.541 154 G N -1.837 106.090 108.800 -1.456 0.000 2.362 154 G HA2 0.714 4.625 3.960 -0.080 0.000 0.288 154 G HA3 0.714 4.625 3.960 -0.080 0.000 0.288 154 G C -0.826 173.741 174.900 -0.553 0.000 1.305 154 G CA 0.944 45.594 45.100 -0.750 0.000 0.910 154 G HN 2.536 nan 8.290 nan 0.000 0.518 155 A N 0.178 122.946 122.820 -0.087 0.000 2.455 155 A HA 0.838 5.110 4.320 -0.080 0.000 0.300 155 A C -0.989 176.734 177.584 0.231 0.000 1.040 155 A CA 0.130 52.219 52.037 0.087 0.000 0.697 155 A CB 1.656 20.843 19.000 0.311 0.000 1.265 155 A HN 1.291 nan 8.150 nan 0.000 0.407 156 D N 0.679 121.162 120.400 0.137 0.000 2.566 156 D HA 0.673 5.265 4.640 -0.080 0.000 0.254 156 D C -1.416 174.592 176.300 -0.487 0.000 1.090 156 D CA -0.515 53.416 54.000 -0.114 0.000 1.034 156 D CB 1.930 42.651 40.800 -0.133 0.000 1.434 156 D HN 0.411 nan 8.370 nan 0.000 0.509 157 L N -0.480 120.368 121.223 -0.624 0.000 2.410 157 L HA 0.452 4.743 4.340 -0.080 0.000 0.270 157 L C -0.942 175.751 176.870 -0.294 0.000 0.983 157 L CA 0.026 54.498 54.840 -0.613 0.000 0.822 157 L CB 2.314 43.784 42.059 -0.981 0.000 1.285 157 L HN 0.509 nan 8.230 nan 0.000 0.409 158 T N 5.834 120.290 114.554 -0.164 0.000 3.241 158 T HA 0.385 4.687 4.350 -0.080 0.000 0.387 158 T C -2.674 172.005 174.700 -0.034 0.000 1.451 158 T CA -0.883 61.174 62.100 -0.072 0.000 1.363 158 T CB 0.639 69.522 68.868 0.024 0.000 1.074 158 T HN 0.378 nan 8.240 nan 0.000 0.598 159 P HA 0.302 nan 4.420 nan 0.000 0.272 159 P C 0.283 177.580 177.300 -0.005 0.000 1.230 159 P CA -0.204 62.919 63.100 0.038 0.000 0.788 159 P CB 1.280 33.024 31.700 0.074 0.000 0.949 160 S N -0.235 115.479 115.700 0.023 0.000 2.545 160 S HA 0.142 4.563 4.470 -0.080 0.000 0.232 160 S C -0.074 174.450 174.600 -0.126 0.000 1.070 160 S CA 0.512 58.641 58.200 -0.118 0.000 0.923 160 S CB -0.219 62.875 63.200 -0.177 0.000 0.806 160 S HN 0.445 nan 8.310 nan 0.000 0.506 161 Y N 1.475 121.909 120.300 0.223 0.000 2.341 161 Y HA 0.513 5.015 4.550 -0.080 0.000 0.338 161 Y C -0.346 175.570 175.900 0.027 0.000 0.965 161 Y CA -1.199 56.996 58.100 0.158 0.000 1.108 161 Y CB 0.752 39.355 38.460 0.238 0.000 1.180 161 Y HN 0.012 nan 8.280 nan 0.000 0.458 162 L N 4.831 126.058 121.223 0.008 0.000 2.360 162 L HA 0.184 4.476 4.340 -0.080 0.000 0.276 162 L C -1.180 175.523 176.870 -0.278 0.000 1.121 162 L CA -0.538 54.310 54.840 0.014 0.000 0.845 162 L CB -0.625 41.510 42.059 0.127 0.000 1.143 162 L HN 0.530 nan 8.230 nan 0.000 0.452 163 Y N 3.653 124.075 120.300 0.203 0.000 2.326 163 Y HA 0.236 4.737 4.550 -0.081 0.000 0.331 163 Y C 1.282 177.307 175.900 0.210 0.000 0.962 163 Y CA -0.611 57.598 58.100 0.182 0.000 1.167 163 Y CB 1.361 39.903 38.460 0.138 0.000 1.148 163 Y HN 0.616 nan 8.280 nan 0.000 0.463 164 E N 2.229 122.638 120.200 0.348 0.000 2.095 164 E HA -0.309 3.993 4.350 -0.080 0.000 0.212 164 E C 1.233 178.055 176.600 0.369 0.000 1.044 164 E CA 2.470 59.120 56.400 0.417 0.000 0.857 164 E CB 0.216 30.089 29.700 0.290 0.000 0.764 164 E HN 0.876 nan 8.360 nan 0.000 0.462 165 E N 0.799 121.165 120.200 0.277 0.000 2.086 165 E HA -0.218 4.084 4.350 -0.080 0.000 0.200 165 E C 1.839 178.553 176.600 0.190 0.000 1.012 165 E CA 1.774 58.301 56.400 0.212 0.000 0.812 165 E CB -0.210 29.585 29.700 0.159 0.000 0.743 165 E HN 0.286 nan 8.360 nan 0.000 0.453 166 D N -0.046 120.462 120.400 0.180 0.000 2.087 166 D HA -0.132 4.460 4.640 -0.080 0.000 0.192 166 D C 2.128 178.486 176.300 0.097 0.000 0.993 166 D CA 1.613 55.695 54.000 0.136 0.000 0.828 166 D CB -0.988 39.893 40.800 0.135 0.000 0.968 166 D HN 0.323 nan 8.370 nan 0.000 0.448 167 G N 0.322 109.081 108.800 -0.069 0.000 2.422 167 G HA2 -0.295 3.617 3.960 -0.080 0.000 0.218 167 G HA3 -0.295 3.617 3.960 -0.080 0.000 0.218 167 G C 1.540 176.427 174.900 -0.022 0.000 1.146 167 G CA 0.666 45.509 45.100 -0.429 0.000 0.769 167 G HN 0.287 nan 8.290 nan 0.000 0.547 168 Q N -0.727 119.220 119.800 0.245 0.000 2.020 168 Q HA -0.046 4.246 4.340 -0.080 0.000 0.202 168 Q C 2.527 178.689 176.000 0.270 0.000 0.982 168 Q CA 1.107 57.127 55.803 0.362 0.000 0.838 168 Q CB -0.333 28.610 28.738 0.341 0.000 0.899 168 Q HN 0.402 nan 8.270 nan 0.000 0.423 169 L N 0.281 121.631 121.223 0.213 0.000 2.012 169 L HA -0.193 4.099 4.340 -0.080 0.000 0.210 169 L C 2.056 179.046 176.870 0.201 0.000 1.073 169 L CA 1.722 56.664 54.840 0.172 0.000 0.748 169 L CB -0.707 41.436 42.059 0.140 0.000 0.891 169 L HN 0.153 nan 8.230 nan 0.000 0.431 170 F N -0.586 119.428 119.950 0.106 0.000 2.051 170 F HA -0.249 4.229 4.527 -0.081 0.000 0.296 170 F C 2.697 178.594 175.800 0.161 0.000 1.122 170 F CA 1.988 60.057 58.000 0.114 0.000 1.201 170 F CB -0.440 38.542 39.000 -0.030 0.000 0.978 170 F HN 0.230 nan 8.300 nan 0.000 0.472 171 H N -0.675 118.595 119.070 0.333 0.000 2.387 171 H HA -0.184 4.324 4.556 -0.081 0.000 0.299 171 H C 2.130 177.527 175.328 0.115 0.000 1.099 171 H CA 1.870 58.102 56.048 0.306 0.000 1.315 171 H CB -0.316 29.672 29.762 0.378 0.000 1.380 171 H HN 0.330 nan 8.280 nan 0.000 0.513 172 Q N 1.074 120.983 119.800 0.182 0.000 2.016 172 Q HA -0.054 4.238 4.340 -0.080 0.000 0.200 172 Q C 2.503 178.501 176.000 -0.004 0.000 0.978 172 Q CA 1.039 56.865 55.803 0.039 0.000 0.833 172 Q CB -0.404 28.374 28.738 0.066 0.000 0.895 172 Q HN 0.406 nan 8.270 nan 0.000 0.427 173 L N -0.180 121.044 121.223 0.002 0.000 2.201 173 L HA -0.180 4.111 4.340 -0.080 0.000 0.212 173 L C 2.357 179.132 176.870 -0.158 0.000 1.105 173 L CA 1.017 55.806 54.840 -0.085 0.000 0.775 173 L CB -0.658 41.321 42.059 -0.133 0.000 0.913 173 L HN 0.427 nan 8.230 nan 0.000 0.440 174 H N -0.086 118.921 119.070 -0.106 0.000 2.363 174 H HA -0.115 4.393 4.556 -0.081 0.000 0.301 174 H C 2.168 177.515 175.328 0.033 0.000 1.074 174 H CA 1.084 57.114 56.048 -0.029 0.000 1.354 174 H CB 0.257 30.004 29.762 -0.025 0.000 1.397 174 H HN 0.267 nan 8.280 nan 0.000 0.516 175 K N 0.898 121.310 120.400 0.020 0.000 1.987 175 K HA -0.185 4.087 4.320 -0.080 0.000 0.216 175 K C 1.623 178.209 176.600 -0.023 0.000 1.051 175 K CA 2.033 58.241 56.287 -0.131 0.000 0.942 175 K CB -0.029 32.198 32.500 -0.456 0.000 0.722 175 K HN 0.124 nan 8.250 nan 0.000 0.444 176 D N 0.177 120.553 120.400 -0.040 0.000 2.170 176 D HA -0.239 4.353 4.640 -0.080 0.000 0.193 176 D C 1.708 178.014 176.300 0.009 0.000 1.004 176 D CA 1.713 55.702 54.000 -0.018 0.000 0.860 176 D CB -0.386 40.396 40.800 -0.029 0.000 0.931 176 D HN 0.422 nan 8.370 nan 0.000 0.448 177 A N 0.146 122.970 122.820 0.007 0.000 1.858 177 A HA -0.106 4.166 4.320 -0.080 0.000 0.216 177 A C 2.426 180.082 177.584 0.120 0.000 1.190 177 A CA 1.120 53.178 52.037 0.035 0.000 0.617 177 A CB -0.780 18.205 19.000 -0.025 0.000 0.827 177 A HN 0.219 nan 8.150 nan 0.000 0.443 178 L N -0.644 120.656 121.223 0.128 0.000 2.072 178 L HA -0.142 4.150 4.340 -0.080 0.000 0.205 178 L C 2.031 178.996 176.870 0.159 0.000 1.079 178 L CA 1.188 56.123 54.840 0.159 0.000 0.752 178 L CB -0.676 41.488 42.059 0.174 0.000 0.906 178 L HN 0.232 nan 8.230 nan 0.000 0.436 179 D N 0.625 121.087 120.400 0.104 0.000 2.244 179 D HA -0.246 4.346 4.640 -0.080 0.000 0.197 179 D C 2.085 178.410 176.300 0.041 0.000 1.006 179 D CA 1.390 55.428 54.000 0.064 0.000 0.888 179 D CB -0.090 40.728 40.800 0.030 0.000 0.912 179 D HN 0.315 nan 8.370 nan 0.000 0.452 180 K N -0.848 119.576 120.400 0.040 0.000 2.211 180 K HA -0.059 4.213 4.320 -0.080 0.000 0.203 180 K C 1.758 178.205 176.600 -0.254 0.000 1.050 180 K CA 0.795 57.023 56.287 -0.099 0.000 0.945 180 K CB 0.080 32.502 32.500 -0.131 0.000 0.732 180 K HN 0.450 nan 8.250 nan 0.000 0.451 181 H N -1.357 117.717 119.070 0.006 0.000 2.681 181 H HA 0.166 4.674 4.556 -0.080 0.000 0.268 181 H C -0.196 175.142 175.328 0.016 0.000 0.967 181 H CA 0.336 56.392 56.048 0.013 0.000 1.233 181 H CB 1.035 30.805 29.762 0.013 0.000 1.445 181 H HN 0.021 nan 8.280 nan 0.000 0.494 182 D N 0.143 120.622 120.400 0.131 0.000 2.633 182 D HA -0.017 4.575 4.640 -0.080 0.000 0.198 182 D C 0.769 177.100 176.300 0.050 0.000 1.273 182 D CA 0.014 54.056 54.000 0.068 0.000 0.830 182 D CB 1.361 42.192 40.800 0.052 0.000 1.771 182 D HN 0.147 nan 8.370 nan 0.000 0.547 183 T N 0.018 114.597 114.554 0.043 0.000 3.072 183 T HA 0.064 4.366 4.350 -0.080 0.000 0.266 183 T C 1.612 176.342 174.700 0.051 0.000 1.127 183 T CA 0.981 63.112 62.100 0.052 0.000 1.107 183 T CB 0.161 69.055 68.868 0.044 0.000 0.910 183 T HN 0.301 nan 8.240 nan 0.000 0.513 184 A N 1.038 123.868 122.820 0.018 0.000 2.067 184 A HA 0.363 4.635 4.320 -0.080 0.000 0.217 184 A C 2.271 179.799 177.584 -0.092 0.000 1.156 184 A CA 0.448 52.478 52.037 -0.011 0.000 0.683 184 A CB -0.565 18.428 19.000 -0.012 0.000 0.808 184 A HN 0.536 nan 8.150 nan 0.000 0.455 185 L N -2.115 119.010 121.223 -0.164 0.000 2.095 185 L HA -0.103 4.189 4.340 -0.080 0.000 0.204 185 L C 2.517 179.132 176.870 -0.425 0.000 1.080 185 L CA 1.426 55.943 54.840 -0.537 0.000 0.759 185 L CB -0.668 41.028 42.059 -0.605 0.000 0.914 185 L HN 0.586 nan 8.230 nan 0.000 0.439 186 Y N 1.922 122.147 120.300 -0.125 0.000 2.053 186 Y HA -0.213 4.289 4.550 -0.079 0.000 0.277 186 Y C -0.491 175.482 175.900 0.122 0.000 1.159 186 Y CA 1.829 59.978 58.100 0.082 0.000 1.125 186 Y CB -1.727 36.819 38.460 0.144 0.000 0.969 186 Y HN 0.064 nan 8.280 nan 0.000 0.492 187 P HA -0.256 nan 4.420 nan 0.000 0.217 187 P C 1.463 178.725 177.300 -0.064 0.000 1.158 187 P CA 2.619 65.664 63.100 -0.093 0.000 0.887 187 P CB -0.239 31.481 31.700 0.034 0.000 0.792 188 R N -0.984 119.491 120.500 -0.041 0.000 2.062 188 R HA -0.071 4.221 4.340 -0.080 0.000 0.231 188 R C 2.354 178.870 176.300 0.361 0.000 1.136 188 R CA 1.580 57.726 56.100 0.077 0.000 0.948 188 R CB -0.779 29.491 30.300 -0.049 0.000 0.845 188 R HN 0.198 nan 8.270 nan 0.000 0.430 189 F N 0.595 120.675 119.950 0.216 0.000 2.407 189 F HA -0.090 4.385 4.527 -0.086 0.000 0.299 189 F C 2.627 178.574 175.800 0.245 0.000 1.097 189 F CA 0.102 58.284 58.000 0.303 0.000 1.422 189 F CB 0.036 39.172 39.000 0.226 0.000 1.067 189 F HN 0.062 nan 8.300 nan 0.000 0.539 190 K N 1.899 122.418 120.400 0.198 0.000 2.098 190 K HA -0.149 4.123 4.320 -0.080 0.000 0.203 190 K C 1.990 178.703 176.600 0.189 0.000 1.051 190 K CA 1.118 57.454 56.287 0.082 0.000 0.957 190 K CB -0.190 32.018 32.500 -0.486 0.000 0.738 190 K HN 0.182 nan 8.250 nan 0.000 0.447 191 K N -0.449 120.040 120.400 0.149 0.000 2.097 191 K HA -0.166 4.106 4.320 -0.080 0.000 0.206 191 K C 2.002 178.766 176.600 0.274 0.000 1.049 191 K CA 1.200 57.584 56.287 0.162 0.000 0.933 191 K CB -0.334 32.221 32.500 0.092 0.000 0.717 191 K HN 0.158 nan 8.250 nan 0.000 0.442 192 W N 1.421 122.822 121.300 0.168 0.000 2.358 192 W HA -0.202 4.407 4.660 -0.084 0.000 0.303 192 W C 2.149 178.764 176.519 0.159 0.000 1.208 192 W CA 0.706 58.169 57.345 0.196 0.000 1.274 192 W CB -1.085 28.575 29.460 0.333 0.000 1.138 192 W HN 0.275 nan 8.180 nan 0.000 0.515 193 C N 1.136 120.714 119.300 0.464 0.000 2.413 193 C HA -0.229 4.183 4.460 -0.080 0.000 0.277 193 C C 2.480 177.645 174.990 0.291 0.000 1.228 193 C CA 2.012 61.240 59.018 0.350 0.000 1.731 193 C CB -1.295 26.674 27.740 0.383 0.000 2.042 193 C HN 0.263 nan 8.230 nan 0.000 0.468 194 D N -0.053 120.512 120.400 0.274 0.000 2.190 194 D HA -0.148 4.444 4.640 -0.080 0.000 0.200 194 D C 2.047 178.434 176.300 0.145 0.000 0.992 194 D CA 1.510 55.636 54.000 0.209 0.000 0.854 194 D CB -0.407 40.496 40.800 0.173 0.000 0.936 194 D HN 0.719 nan 8.370 nan 0.000 0.462 195 E N -0.657 119.631 120.200 0.147 0.000 2.086 195 E HA -0.112 4.190 4.350 -0.080 0.000 0.190 195 E C 1.911 178.541 176.600 0.050 0.000 0.975 195 E CA 0.108 56.547 56.400 0.064 0.000 0.813 195 E CB -0.076 29.660 29.700 0.060 0.000 0.768 195 E HN 0.260 nan 8.360 nan 0.000 0.457 196 Y N 0.288 120.496 120.300 -0.153 0.000 2.181 196 Y HA -0.171 4.331 4.550 -0.081 0.000 0.288 196 Y C 1.290 176.919 175.900 -0.451 0.000 1.146 196 Y CA 1.485 59.295 58.100 -0.484 0.000 1.164 196 Y CB -0.075 37.593 38.460 -1.320 0.000 0.982 196 Y HN -0.056 nan 8.280 nan 0.000 0.515 197 F N -1.360 118.415 119.950 -0.293 0.000 2.692 197 F HA 0.069 4.550 4.527 -0.076 0.000 0.303 197 F C 0.100 175.674 175.800 -0.377 0.000 1.114 197 F CA -0.485 57.073 58.000 -0.736 0.000 1.361 197 F CB -0.554 38.013 39.000 -0.722 0.000 1.063 197 F HN -0.084 nan 8.300 nan 0.000 0.550 198 Y N 2.244 122.466 120.300 -0.130 0.000 2.632 198 Y HA 0.169 4.671 4.550 -0.080 0.000 0.329 198 Y C 0.124 175.877 175.900 -0.245 0.000 1.174 198 Y CA -0.643 57.373 58.100 -0.140 0.000 1.469 198 Y CB 0.092 38.462 38.460 -0.150 0.000 1.242 198 Y HN -0.026 nan 8.280 nan 0.000 0.540 199 I N 7.275 127.512 120.570 -0.554 0.000 2.297 199 I HA 0.077 4.199 4.170 -0.080 0.000 0.291 199 I C 1.139 176.685 176.117 -0.952 0.000 1.033 199 I CA -0.114 60.790 61.300 -0.660 0.000 1.253 199 I CB 1.227 39.089 38.000 -0.231 0.000 1.396 199 I HN 0.720 nan 8.210 nan 0.000 0.476 200 T N 3.364 117.302 114.554 -1.028 0.000 2.674 200 T HA -0.196 4.106 4.350 -0.080 0.000 0.265 200 T C 1.779 176.323 174.700 -0.259 0.000 1.039 200 T CA 2.164 63.968 62.100 -0.494 0.000 1.150 200 T CB -0.307 68.460 68.868 -0.168 0.000 0.864 200 T HN 0.795 nan 8.240 nan 0.000 0.427 201 H N 0.735 119.825 119.070 0.032 0.000 2.521 201 H HA 0.192 4.701 4.556 -0.080 0.000 0.286 201 H C 1.914 177.242 175.328 0.001 0.000 1.034 201 H CA 0.743 56.820 56.048 0.048 0.000 1.278 201 H CB -0.151 29.666 29.762 0.092 0.000 1.386 201 H HN 0.088 nan 8.280 nan 0.000 0.567 202 R N 0.630 121.160 120.500 0.050 0.000 2.312 202 R HA 0.133 4.425 4.340 -0.080 0.000 0.205 202 R C 0.181 176.415 176.300 -0.110 0.000 0.904 202 R CA 0.215 56.343 56.100 0.046 0.000 1.052 202 R CB 0.178 30.503 30.300 0.042 0.000 1.014 202 R HN 0.353 nan 8.270 nan 0.000 0.503 203 K N 1.486 121.705 120.400 -0.302 0.000 3.071 203 K HA -0.223 4.049 4.320 -0.080 0.000 0.265 203 K C -0.615 175.831 176.600 -0.257 0.000 1.060 203 K CA 1.339 57.467 56.287 -0.266 0.000 0.767 203 K CB -1.153 31.360 32.500 0.021 0.000 1.241 203 K HN 0.588 nan 8.250 nan 0.000 0.486 204 E N -1.786 118.082 120.200 -0.554 0.000 2.388 204 E HA 0.284 4.586 4.350 -0.080 0.000 0.281 204 E C -0.503 175.969 176.600 -0.213 0.000 1.046 204 E CA -0.865 55.428 56.400 -0.178 0.000 0.825 204 E CB 1.129 30.808 29.700 -0.036 0.000 1.243 204 E HN 0.083 nan 8.360 nan 0.000 0.438 205 T N -0.946 113.626 114.554 0.029 0.000 2.849 205 T HA 0.231 4.533 4.350 -0.080 0.000 0.284 205 T C 1.247 175.914 174.700 -0.054 0.000 1.004 205 T CA -0.155 61.950 62.100 0.008 0.000 1.021 205 T CB 1.345 70.272 68.868 0.099 0.000 1.013 205 T HN 0.756 nan 8.240 nan 0.000 0.527 206 R N 0.861 121.280 120.500 -0.134 0.000 2.092 206 R HA 0.191 4.483 4.340 -0.080 0.000 0.231 206 R C 1.099 177.345 176.300 -0.090 0.000 1.119 206 R CA 0.871 56.886 56.100 -0.142 0.000 0.970 206 R CB -0.662 29.470 30.300 -0.281 0.000 0.864 206 R HN 0.702 nan 8.270 nan 0.000 0.440 207 G N 1.030 109.777 108.800 -0.088 0.000 3.247 207 G HA2 0.404 4.316 3.960 -0.080 0.000 0.226 207 G HA3 0.404 4.316 3.960 -0.080 0.000 0.226 207 G C 0.207 175.126 174.900 0.032 0.000 1.220 207 G CA -0.369 44.700 45.100 -0.051 0.000 0.875 207 G HN 0.240 nan 8.290 nan 0.000 0.606 208 I N -1.552 119.034 120.570 0.026 0.000 3.889 208 I HA 0.493 4.615 4.170 -0.080 0.000 0.332 208 I C 1.012 177.254 176.117 0.207 0.000 1.493 208 I CA 0.428 61.819 61.300 0.153 0.000 1.158 208 I CB -0.367 37.672 38.000 0.064 0.000 1.117 208 I HN 1.032 nan 8.210 nan 0.000 0.411 209 G N 2.112 110.973 108.800 0.102 0.000 2.543 209 G HA2 -0.053 3.859 3.960 -0.080 0.000 0.286 209 G HA3 -0.053 3.859 3.960 -0.080 0.000 0.286 209 G C 0.493 175.429 174.900 0.060 0.000 1.153 209 G CA 0.430 45.635 45.100 0.174 0.000 0.968 209 G HN 1.495 nan 8.290 nan 0.000 0.544 210 G N -0.722 108.180 108.800 0.171 0.000 2.055 210 G HA2 0.447 4.359 3.960 -0.080 0.000 0.160 210 G HA3 0.447 4.359 3.960 -0.080 0.000 0.160 210 G C -0.127 174.915 174.900 0.237 0.000 1.087 210 G CA 0.756 45.779 45.100 -0.129 0.000 1.269 210 G HN 2.497 nan 8.290 nan 0.000 0.461 211 I N -2.240 118.469 120.570 0.231 0.000 2.686 211 I HA 0.901 5.023 4.170 -0.080 0.000 0.295 211 I C -1.226 175.045 176.117 0.257 0.000 1.114 211 I CA -1.173 60.319 61.300 0.319 0.000 1.038 211 I CB 2.282 40.529 38.000 0.410 0.000 1.238 211 I HN 0.721 nan 8.210 nan 0.000 0.420 212 F N 7.135 127.086 119.950 0.002 0.000 2.613 212 F HA 0.885 5.361 4.527 -0.085 0.000 0.314 212 F C -1.716 173.685 175.800 -0.664 0.000 1.075 212 F CA -0.710 57.078 58.000 -0.354 0.000 0.945 212 F CB 2.240 40.998 39.000 -0.403 0.000 1.310 212 F HN 0.681 nan 8.300 nan 0.000 0.467 213 F N 1.773 120.605 119.950 -1.863 0.000 2.770 213 F HA 0.678 5.154 4.527 -0.086 0.000 0.313 213 F C -2.286 172.549 175.800 -1.609 0.000 1.154 213 F CA -0.791 56.048 58.000 -1.935 0.000 0.923 213 F CB 1.173 39.125 39.000 -1.746 0.000 1.301 213 F HN 0.524 nan 8.300 nan 0.000 0.449 214 D N -0.222 119.684 120.400 -0.822 0.000 2.665 214 D HA 0.258 4.850 4.640 -0.080 0.000 0.287 214 D C -0.799 175.737 176.300 0.393 0.000 1.266 214 D CA 0.456 54.360 54.000 -0.160 0.000 0.830 214 D CB 2.011 42.706 40.800 -0.175 0.000 1.356 214 D HN 0.788 nan 8.370 nan 0.000 0.437 215 D N -0.450 120.217 120.400 0.445 0.000 3.070 215 D HA -0.299 4.293 4.640 -0.080 0.000 0.220 215 D C -0.189 176.378 176.300 0.446 0.000 1.176 215 D CA 0.707 54.860 54.000 0.255 0.000 0.924 215 D CB -1.337 39.533 40.800 0.115 0.000 1.124 215 D HN 0.311 nan 8.370 nan 0.000 0.411 216 Y N 1.982 122.590 120.300 0.514 0.000 2.537 216 Y HA 0.235 4.741 4.550 -0.073 0.000 0.339 216 Y C 0.760 176.957 175.900 0.496 0.000 1.066 216 Y CA 0.344 58.707 58.100 0.439 0.000 1.357 216 Y CB 0.470 39.138 38.460 0.346 0.000 1.175 216 Y HN -0.025 nan 8.280 nan 0.000 0.525 217 D N 1.031 121.429 120.400 -0.003 0.000 2.865 217 D HA 0.101 4.693 4.640 -0.080 0.000 0.347 217 D C 0.286 176.487 176.300 -0.166 0.000 1.498 217 D CA -0.148 53.831 54.000 -0.035 0.000 0.787 217 D CB -0.033 40.503 40.800 -0.441 0.000 1.190 217 D HN 0.589 nan 8.370 nan 0.000 0.445 218 E N 0.071 120.007 120.200 -0.441 0.000 2.079 218 E HA 0.133 4.435 4.350 -0.080 0.000 0.191 218 E C 0.815 177.345 176.600 -0.117 0.000 0.961 218 E CA 0.135 56.338 56.400 -0.329 0.000 0.823 218 E CB 0.422 29.830 29.700 -0.486 0.000 0.789 218 E HN 0.082 nan 8.360 nan 0.000 0.459 219 R N 1.547 122.004 120.500 -0.072 0.000 2.571 219 R HA 0.131 4.423 4.340 -0.080 0.000 0.259 219 R C 0.222 176.610 176.300 0.148 0.000 1.226 219 R CA -0.328 55.815 56.100 0.073 0.000 1.157 219 R CB -0.089 30.286 30.300 0.125 0.000 1.220 219 R HN 0.132 nan 8.270 nan 0.000 0.605 220 D N 1.036 121.522 120.400 0.143 0.000 2.424 220 D HA 0.006 4.598 4.640 -0.080 0.000 0.244 220 D C -1.466 174.929 176.300 0.158 0.000 1.134 220 D CA -1.470 52.628 54.000 0.163 0.000 0.881 220 D CB 1.073 41.934 40.800 0.102 0.000 1.191 220 D HN 0.022 nan 8.370 nan 0.000 0.445 221 P HA -0.226 nan 4.420 nan 0.000 0.219 221 P C 1.131 178.434 177.300 0.005 0.000 1.158 221 P CA 1.538 64.701 63.100 0.105 0.000 0.895 221 P CB 0.169 31.815 31.700 -0.090 0.000 0.792 222 Q N -0.834 118.968 119.800 0.005 0.000 2.364 222 Q HA -0.150 4.142 4.340 -0.080 0.000 0.207 222 Q C 1.892 177.895 176.000 0.004 0.000 0.970 222 Q CA 1.134 56.932 55.803 -0.008 0.000 0.888 222 Q CB -0.347 28.390 28.738 -0.002 0.000 0.951 222 Q HN 0.512 nan 8.270 nan 0.000 0.469 223 E N 0.016 120.231 120.200 0.025 0.000 2.250 223 E HA 0.026 4.328 4.350 -0.080 0.000 0.192 223 E C 1.865 178.438 176.600 -0.045 0.000 0.986 223 E CA 0.088 56.528 56.400 0.065 0.000 0.849 223 E CB 0.261 30.036 29.700 0.126 0.000 0.797 223 E HN 0.275 nan 8.360 nan 0.000 0.482 224 I N 0.678 121.172 120.570 -0.127 0.000 2.286 224 I HA -0.219 3.903 4.170 -0.080 0.000 0.245 224 I C 2.143 177.996 176.117 -0.440 0.000 1.104 224 I CA 0.729 61.829 61.300 -0.333 0.000 1.397 224 I CB -0.155 37.545 38.000 -0.501 0.000 1.072 224 I HN 0.105 nan 8.210 nan 0.000 0.417 225 L N 0.846 121.859 121.223 -0.349 0.000 2.043 225 L HA -0.245 4.046 4.340 -0.080 0.000 0.212 225 L C 2.487 179.298 176.870 -0.099 0.000 1.075 225 L CA 1.437 56.183 54.840 -0.156 0.000 0.752 225 L CB -0.482 41.549 42.059 -0.047 0.000 0.891 225 L HN 0.203 nan 8.230 nan 0.000 0.432 226 K N -0.345 120.010 120.400 -0.074 0.000 2.418 226 K HA -0.067 4.205 4.320 -0.080 0.000 0.195 226 K C 1.868 178.420 176.600 -0.081 0.000 1.035 226 K CA 0.846 57.142 56.287 0.015 0.000 1.003 226 K CB 0.079 32.661 32.500 0.137 0.000 0.793 226 K HN 0.156 nan 8.250 nan 0.000 0.494 227 M N -0.840 118.516 119.600 -0.407 0.000 2.171 227 M HA -0.107 4.325 4.480 -0.080 0.000 0.260 227 M C 1.575 177.689 176.300 -0.311 0.000 1.087 227 M CA 1.120 56.037 55.300 -0.638 0.000 1.154 227 M CB -0.057 32.105 32.600 -0.729 0.000 1.331 227 M HN -0.031 nan 8.290 nan 0.000 0.431 228 V N 1.312 121.058 119.914 -0.281 0.000 2.236 228 V HA -0.403 3.668 4.120 -0.080 0.000 0.255 228 V C 2.196 178.157 176.094 -0.223 0.000 1.068 228 V CA 2.697 64.812 62.300 -0.309 0.000 1.044 228 V CB -1.107 30.652 31.823 -0.108 0.000 0.653 228 V HN 0.645 nan 8.190 nan 0.000 0.448 229 E N 0.092 120.290 120.200 -0.004 0.000 2.049 229 E HA -0.296 4.006 4.350 -0.080 0.000 0.198 229 E C 1.772 178.398 176.600 0.043 0.000 1.007 229 E CA 2.066 58.522 56.400 0.093 0.000 0.809 229 E CB -0.255 29.458 29.700 0.021 0.000 0.749 229 E HN 0.698 nan 8.360 nan 0.000 0.450 230 D N -0.266 120.130 120.400 -0.006 0.000 2.218 230 D HA -0.138 4.454 4.640 -0.080 0.000 0.204 230 D C 1.905 178.176 176.300 -0.048 0.000 0.976 230 D CA 0.893 54.897 54.000 0.007 0.000 0.853 230 D CB -0.494 40.363 40.800 0.094 0.000 0.939 230 D HN 0.261 nan 8.370 nan 0.000 0.481 231 C N -0.219 119.005 119.300 -0.126 0.000 2.473 231 C HA -0.073 4.338 4.460 -0.080 0.000 0.279 231 C C 2.444 177.319 174.990 -0.191 0.000 1.250 231 C CA -0.022 58.891 59.018 -0.175 0.000 1.713 231 C CB -1.278 26.326 27.740 -0.227 0.000 2.066 231 C HN 0.303 nan 8.230 nan 0.000 0.474 232 F N 1.277 121.004 119.950 -0.373 0.000 2.127 232 F HA -0.307 4.173 4.527 -0.079 0.000 0.299 232 F C 2.131 177.889 175.800 -0.071 0.000 1.068 232 F CA 2.012 59.885 58.000 -0.211 0.000 1.263 232 F CB -0.290 38.569 39.000 -0.236 0.000 1.016 232 F HN 0.399 nan 8.300 nan 0.000 0.491 233 D N -0.502 119.954 120.400 0.093 0.000 2.323 233 D HA 0.005 4.597 4.640 -0.080 0.000 0.209 233 D C 2.065 178.350 176.300 -0.025 0.000 0.973 233 D CA 0.957 54.983 54.000 0.044 0.000 0.874 233 D CB -0.203 40.603 40.800 0.010 0.000 0.930 233 D HN 0.305 nan 8.370 nan 0.000 0.521 234 A N 0.051 122.779 122.820 -0.154 0.000 2.167 234 A HA -0.042 4.230 4.320 -0.080 0.000 0.214 234 A C 1.724 179.156 177.584 -0.252 0.000 1.151 234 A CA 0.164 51.987 52.037 -0.356 0.000 0.735 234 A CB -0.505 17.982 19.000 -0.856 0.000 0.802 234 A HN 0.175 nan 8.150 nan 0.000 0.467 235 F N 0.176 120.042 119.950 -0.140 0.000 2.037 235 F HA -0.038 4.441 4.527 -0.080 0.000 0.291 235 F C 1.754 177.637 175.800 0.138 0.000 1.137 235 F CA 1.341 59.370 58.000 0.049 0.000 1.178 235 F CB -0.387 38.690 39.000 0.128 0.000 0.995 235 F HN 0.134 nan 8.300 nan 0.000 0.472 236 L N 1.041 122.292 121.223 0.047 0.000 2.013 236 L HA -0.139 4.153 4.340 -0.080 0.000 0.212 236 L C -0.502 176.333 176.870 -0.058 0.000 1.073 236 L CA 2.220 57.044 54.840 -0.025 0.000 0.753 236 L CB -2.569 39.571 42.059 0.135 0.000 0.890 236 L HN 0.124 nan 8.230 nan 0.000 0.432 237 P HA -0.112 nan 4.420 nan 0.000 0.217 237 P C 1.919 179.201 177.300 -0.031 0.000 1.150 237 P CA 1.776 64.859 63.100 -0.027 0.000 0.832 237 P CB -0.053 31.630 31.700 -0.029 0.000 0.787 238 S N -1.632 114.041 115.700 -0.045 0.000 2.329 238 S HA -0.191 4.230 4.470 -0.080 0.000 0.215 238 S C 2.158 176.780 174.600 0.036 0.000 1.031 238 S CA 0.771 58.983 58.200 0.020 0.000 0.985 238 S CB -1.845 61.379 63.200 0.039 0.000 0.917 238 S HN 0.032 nan 8.310 nan 0.000 0.441 239 Y N 2.440 122.619 120.300 -0.202 0.000 2.293 239 Y HA 0.185 4.687 4.550 -0.079 0.000 0.291 239 Y C 2.019 177.864 175.900 -0.093 0.000 1.137 239 Y CA 0.974 58.952 58.100 -0.204 0.000 1.202 239 Y CB -0.352 37.709 38.460 -0.665 0.000 0.990 239 Y HN 0.220 nan 8.280 nan 0.000 0.537 240 L N -1.482 119.663 121.223 -0.130 0.000 2.072 240 L HA -0.171 4.121 4.340 -0.080 0.000 0.205 240 L C 2.266 179.074 176.870 -0.103 0.000 1.079 240 L CA 1.520 56.306 54.840 -0.091 0.000 0.752 240 L CB -1.062 41.002 42.059 0.008 0.000 0.906 240 L HN 0.112 nan 8.230 nan 0.000 0.436 241 T N 0.745 115.256 114.554 -0.072 0.000 2.622 241 T HA -0.217 4.085 4.350 -0.080 0.000 0.266 241 T C 1.936 176.584 174.700 -0.088 0.000 1.047 241 T CA 1.651 63.716 62.100 -0.057 0.000 1.159 241 T CB -0.327 68.528 68.868 -0.023 0.000 0.863 241 T HN 0.137 nan 8.240 nan 0.000 0.422 242 I N 0.715 121.229 120.570 -0.093 0.000 2.093 242 I HA -0.266 3.856 4.170 -0.080 0.000 0.239 242 I C 2.543 178.540 176.117 -0.199 0.000 1.026 242 I CA 1.524 62.753 61.300 -0.118 0.000 1.295 242 I CB -0.687 37.260 38.000 -0.089 0.000 1.007 242 I HN 0.100 nan 8.210 nan 0.000 0.401 243 V N 0.410 120.123 119.914 -0.334 0.000 2.332 243 V HA -0.310 3.762 4.120 -0.080 0.000 0.248 243 V C 2.434 178.406 176.094 -0.205 0.000 1.055 243 V CA 1.900 64.009 62.300 -0.319 0.000 1.038 243 V CB -0.689 30.878 31.823 -0.426 0.000 0.651 243 V HN 0.375 nan 8.190 nan 0.000 0.450 244 K N 0.153 120.457 120.400 -0.159 0.000 2.113 244 K HA -0.219 4.052 4.320 -0.080 0.000 0.208 244 K C 2.240 178.776 176.600 -0.108 0.000 1.047 244 K CA 1.910 58.131 56.287 -0.110 0.000 0.928 244 K CB -0.191 32.265 32.500 -0.073 0.000 0.716 244 K HN 0.594 nan 8.250 nan 0.000 0.446 245 R N -0.507 119.923 120.500 -0.118 0.000 2.276 245 R HA 0.090 4.382 4.340 -0.080 0.000 0.196 245 R C 1.437 177.635 176.300 -0.171 0.000 0.961 245 R CA 0.389 56.413 56.100 -0.126 0.000 1.024 245 R CB 0.195 30.427 30.300 -0.113 0.000 0.940 245 R HN -0.043 nan 8.270 nan 0.000 0.480 246 R N 1.541 121.940 120.500 -0.168 0.000 2.254 246 R HA 0.060 4.351 4.340 -0.080 0.000 0.193 246 R C 1.903 178.156 176.300 -0.078 0.000 0.929 246 R CA 0.907 56.907 56.100 -0.166 0.000 1.038 246 R CB -0.055 30.168 30.300 -0.128 0.000 1.009 246 R HN 0.384 nan 8.270 nan 0.000 0.512 247 K N 0.764 121.109 120.400 -0.091 0.000 2.217 247 K HA -0.039 4.233 4.320 -0.080 0.000 0.202 247 K C 0.132 176.724 176.600 -0.013 0.000 1.051 247 K CA 1.337 57.586 56.287 -0.063 0.000 0.952 247 K CB 0.165 32.577 32.500 -0.146 0.000 0.736 247 K HN 0.006 nan 8.250 nan 0.000 0.453 248 D N 1.126 121.501 120.400 -0.042 0.000 2.340 248 D HA 0.106 4.698 4.640 -0.080 0.000 0.217 248 D C 0.279 176.553 176.300 -0.044 0.000 1.081 248 D CA -0.003 53.977 54.000 -0.035 0.000 0.842 248 D CB 0.154 40.923 40.800 -0.051 0.000 0.934 248 D HN 0.251 nan 8.370 nan 0.000 0.511 249 M N 2.393 121.961 119.600 -0.053 0.000 2.250 249 M HA 0.086 4.518 4.480 -0.080 0.000 0.337 249 M C -2.091 174.197 176.300 -0.019 0.000 1.161 249 M CA -0.844 54.394 55.300 -0.104 0.000 1.088 249 M CB 0.022 32.461 32.600 -0.268 0.000 1.639 249 M HN -0.234 nan 8.290 nan 0.000 0.447 250 P HA 0.098 nan 4.420 nan 0.000 0.271 250 P C -1.785 175.585 177.300 0.117 0.000 1.218 250 P CA 0.101 63.168 63.100 -0.056 0.000 0.780 250 P CB 0.213 31.868 31.700 -0.076 0.000 0.901 251 Y N -1.370 118.986 120.300 0.095 0.000 2.553 251 Y HA 0.717 5.220 4.550 -0.080 0.000 0.347 251 Y C -0.128 175.800 175.900 0.047 0.000 1.019 251 Y CA -1.152 57.026 58.100 0.129 0.000 1.032 251 Y CB 0.740 39.251 38.460 0.085 0.000 1.284 251 Y HN 0.453 nan 8.280 nan 0.000 0.466 252 T N -1.219 113.491 114.554 0.260 0.000 2.937 252 T HA 0.290 4.592 4.350 -0.080 0.000 0.283 252 T C 0.790 175.613 174.700 0.205 0.000 1.012 252 T CA -0.897 61.296 62.100 0.156 0.000 0.997 252 T CB 1.781 70.708 68.868 0.099 0.000 1.136 252 T HN 0.821 nan 8.240 nan 0.000 0.551 253 K N 0.288 120.767 120.400 0.132 0.000 2.097 253 K HA -0.143 4.129 4.320 -0.080 0.000 0.206 253 K C 1.686 178.353 176.600 0.111 0.000 1.049 253 K CA 1.574 57.929 56.287 0.115 0.000 0.933 253 K CB -0.445 32.100 32.500 0.074 0.000 0.717 253 K HN 0.627 nan 8.250 nan 0.000 0.442 254 E N 1.066 121.334 120.200 0.113 0.000 2.118 254 E HA -0.164 4.138 4.350 -0.080 0.000 0.195 254 E C 1.903 178.617 176.600 0.191 0.000 0.992 254 E CA 1.562 58.042 56.400 0.132 0.000 0.804 254 E CB -0.027 29.742 29.700 0.116 0.000 0.741 254 E HN 0.467 nan 8.360 nan 0.000 0.458 255 E N -0.029 120.279 120.200 0.181 0.000 2.112 255 E HA -0.141 4.161 4.350 -0.080 0.000 0.190 255 E C 2.093 178.816 176.600 0.206 0.000 0.979 255 E CA 0.593 57.141 56.400 0.246 0.000 0.814 255 E CB -0.044 29.624 29.700 -0.054 0.000 0.762 255 E HN 0.249 nan 8.360 nan 0.000 0.460 256 Q N 0.794 120.631 119.800 0.061 0.000 2.170 256 Q HA -0.222 4.070 4.340 -0.080 0.000 0.203 256 Q C 2.216 178.207 176.000 -0.016 0.000 0.976 256 Q CA 1.267 57.041 55.803 -0.047 0.000 0.858 256 Q CB 0.109 28.822 28.738 -0.041 0.000 0.907 256 Q HN 0.241 nan 8.270 nan 0.000 0.433 257 Q N -0.398 119.432 119.800 0.050 0.000 2.046 257 Q HA -0.200 4.092 4.340 -0.080 0.000 0.200 257 Q C 1.803 177.827 176.000 0.040 0.000 0.975 257 Q CA 1.250 57.068 55.803 0.024 0.000 0.836 257 Q CB -0.399 28.373 28.738 0.057 0.000 0.896 257 Q HN 0.634 nan 8.270 nan 0.000 0.428 258 W N 1.416 122.674 121.300 -0.071 0.000 2.363 258 W HA -0.243 4.369 4.660 -0.080 0.000 0.296 258 W C 1.959 178.374 176.519 -0.173 0.000 1.212 258 W CA 1.605 58.872 57.345 -0.130 0.000 1.260 258 W CB -0.037 29.380 29.460 -0.072 0.000 1.131 258 W HN 0.391 nan 8.180 nan 0.000 0.530 259 Q N 0.568 120.297 119.800 -0.117 0.000 2.030 259 Q HA -0.228 4.063 4.340 -0.080 0.000 0.204 259 Q C 2.421 178.218 176.000 -0.339 0.000 0.986 259 Q CA 2.369 58.018 55.803 -0.257 0.000 0.843 259 Q CB -0.541 28.110 28.738 -0.146 0.000 0.904 259 Q HN 0.242 nan 8.270 nan 0.000 0.420 260 A N 0.420 123.078 122.820 -0.269 0.000 1.978 260 A HA -0.174 4.098 4.320 -0.080 0.000 0.220 260 A C 1.934 179.255 177.584 -0.439 0.000 1.170 260 A CA 1.308 53.164 52.037 -0.301 0.000 0.636 260 A CB -0.575 18.294 19.000 -0.219 0.000 0.810 260 A HN 0.474 nan 8.150 nan 0.000 0.448 261 I N -1.098 119.183 120.570 -0.482 0.000 2.353 261 I HA -0.184 3.938 4.170 -0.080 0.000 0.248 261 I C 2.591 178.329 176.117 -0.632 0.000 1.119 261 I CA 0.728 61.679 61.300 -0.582 0.000 1.417 261 I CB -0.171 37.496 38.000 -0.554 0.000 1.078 261 I HN 0.143 nan 8.210 nan 0.000 0.421 262 R N 0.888 120.961 120.500 -0.712 0.000 2.075 262 R HA -0.065 4.227 4.340 -0.080 0.000 0.232 262 R C 2.285 178.375 176.300 -0.350 0.000 1.126 262 R CA 1.183 56.935 56.100 -0.579 0.000 0.963 262 R CB -0.863 29.036 30.300 -0.669 0.000 0.858 262 R HN 0.324 nan 8.270 nan 0.000 0.435 263 R N -0.324 119.952 120.500 -0.374 0.000 2.139 263 R HA -0.099 4.193 4.340 -0.080 0.000 0.243 263 R C 2.278 178.399 176.300 -0.298 0.000 1.145 263 R CA 1.512 57.424 56.100 -0.313 0.000 0.976 263 R CB -0.637 29.442 30.300 -0.369 0.000 0.866 263 R HN 0.375 nan 8.270 nan 0.000 0.449 264 G N 0.411 108.874 108.800 -0.561 0.000 2.421 264 G HA2 -0.203 3.709 3.960 -0.080 0.000 0.217 264 G HA3 -0.203 3.709 3.960 -0.080 0.000 0.217 264 G C 1.354 176.173 174.900 -0.136 0.000 1.143 264 G CA 0.107 44.718 45.100 -0.814 0.000 0.784 264 G HN 0.101 nan 8.290 nan 0.000 0.541 265 R N -0.490 119.930 120.500 -0.133 0.000 2.081 265 R HA -0.059 4.233 4.340 -0.080 0.000 0.235 265 R C 2.145 178.518 176.300 0.122 0.000 1.131 265 R CA 0.996 57.121 56.100 0.043 0.000 0.960 265 R CB -1.055 29.207 30.300 -0.064 0.000 0.856 265 R HN 0.514 nan 8.270 nan 0.000 0.436 266 Y N 1.244 121.519 120.300 -0.041 0.000 2.128 266 Y HA -0.265 4.238 4.550 -0.079 0.000 0.284 266 Y C 2.416 178.387 175.900 0.117 0.000 1.154 266 Y CA 1.582 59.689 58.100 0.012 0.000 1.149 266 Y CB -0.161 38.263 38.460 -0.060 0.000 0.976 266 Y HN -0.231 nan 8.280 nan 0.000 0.505 267 V N 0.123 120.217 119.914 0.300 0.000 2.295 267 V HA -0.312 3.760 4.120 -0.080 0.000 0.246 267 V C 2.108 178.359 176.094 0.262 0.000 1.049 267 V CA 2.269 64.745 62.300 0.293 0.000 1.024 267 V CB -0.616 31.416 31.823 0.348 0.000 0.648 267 V HN 0.406 nan 8.190 nan 0.000 0.447 268 E N -0.662 119.731 120.200 0.322 0.000 2.070 268 E HA -0.291 4.011 4.350 -0.080 0.000 0.197 268 E C 2.016 178.726 176.600 0.184 0.000 1.004 268 E CA 1.949 58.510 56.400 0.268 0.000 0.805 268 E CB -0.293 29.640 29.700 0.388 0.000 0.744 268 E HN 0.601 nan 8.360 nan 0.000 0.451 269 F N 2.029 122.037 119.950 0.096 0.000 2.095 269 F HA -0.250 4.228 4.527 -0.082 0.000 0.298 269 F C 1.836 177.647 175.800 0.019 0.000 1.104 269 F CA 1.653 59.707 58.000 0.091 0.000 1.232 269 F CB -0.075 38.891 39.000 -0.056 0.000 0.987 269 F HN -0.025 nan 8.300 nan 0.000 0.475 270 N N 0.301 119.107 118.700 0.177 0.000 2.309 270 N HA -0.087 4.605 4.740 -0.080 0.000 0.182 270 N C 1.707 177.214 175.510 -0.005 0.000 1.018 270 N CA 1.318 54.435 53.050 0.113 0.000 0.876 270 N CB -0.352 38.228 38.487 0.154 0.000 0.972 270 N HN 0.361 nan 8.380 nan 0.000 0.434 271 L N -0.675 120.528 121.223 -0.034 0.000 2.529 271 L HA 0.241 4.532 4.340 -0.080 0.000 0.223 271 L C 1.420 178.179 176.870 -0.184 0.000 1.113 271 L CA 0.344 55.140 54.840 -0.073 0.000 0.861 271 L CB 0.072 42.109 42.059 -0.037 0.000 1.012 271 L HN 0.069 nan 8.230 nan 0.000 0.461 272 I N -1.838 118.539 120.570 -0.323 0.000 2.900 272 I HA -0.096 4.026 4.170 -0.080 0.000 0.251 272 I C 1.936 177.636 176.117 -0.695 0.000 1.102 272 I CA 0.772 61.728 61.300 -0.574 0.000 1.457 272 I CB 0.039 37.571 38.000 -0.781 0.000 1.285 272 I HN -0.013 nan 8.210 nan 0.000 0.459 273 Y N 0.405 120.317 120.300 -0.647 0.000 2.396 273 Y HA 0.096 4.597 4.550 -0.082 0.000 0.292 273 Y C 0.862 176.288 175.900 -0.789 0.000 1.128 273 Y CA -0.692 56.865 58.100 -0.905 0.000 1.194 273 Y CB -0.449 37.044 38.460 -1.612 0.000 1.124 273 Y HN 0.075 nan 8.280 nan 0.000 0.543 274 D N 0.759 120.811 120.400 -0.580 0.000 2.472 274 D HA -0.008 4.584 4.640 -0.080 0.000 0.248 274 D C 1.209 177.594 176.300 0.142 0.000 1.174 274 D CA 0.230 54.285 54.000 0.091 0.000 0.883 274 D CB 0.733 41.754 40.800 0.369 0.000 1.149 274 D HN 0.094 nan 8.370 nan 0.000 0.488 275 R N 2.780 123.462 120.500 0.303 0.000 2.073 275 R HA -0.006 4.285 4.340 -0.080 0.000 0.229 275 R C 2.272 178.731 176.300 0.265 0.000 1.120 275 R CA 0.972 57.215 56.100 0.239 0.000 0.967 275 R CB -0.250 30.209 30.300 0.266 0.000 0.862 275 R HN 0.658 nan 8.270 nan 0.000 0.436 276 G N 0.441 109.422 108.800 0.302 0.000 2.491 276 G HA2 -0.300 3.612 3.960 -0.080 0.000 0.218 276 G HA3 -0.300 3.612 3.960 -0.080 0.000 0.218 276 G C 1.354 176.425 174.900 0.286 0.000 1.180 276 G CA 1.535 46.827 45.100 0.320 0.000 0.774 276 G HN 0.258 nan 8.290 nan 0.000 0.562 277 T N 1.311 115.991 114.554 0.210 0.000 2.652 277 T HA -0.157 4.145 4.350 -0.080 0.000 0.267 277 T C 2.514 177.271 174.700 0.095 0.000 1.039 277 T CA 1.707 63.887 62.100 0.134 0.000 1.153 277 T CB -0.245 68.686 68.868 0.105 0.000 0.863 277 T HN 0.314 nan 8.240 nan 0.000 0.428 278 Q N 0.408 120.265 119.800 0.095 0.000 2.119 278 Q HA 0.001 4.293 4.340 -0.080 0.000 0.201 278 Q C 2.081 178.137 176.000 0.092 0.000 0.972 278 Q CA 1.002 56.838 55.803 0.055 0.000 0.847 278 Q CB -0.963 27.790 28.738 0.026 0.000 0.903 278 Q HN 0.533 nan 8.270 nan 0.000 0.433 279 F N 2.015 121.984 119.950 0.032 0.000 2.095 279 F HA -0.079 4.403 4.527 -0.075 0.000 0.298 279 F C 2.207 178.032 175.800 0.041 0.000 1.104 279 F CA 1.812 59.837 58.000 0.042 0.000 1.232 279 F CB -0.726 38.335 39.000 0.102 0.000 0.987 279 F HN 0.136 nan 8.300 nan 0.000 0.475 280 G N 0.418 109.197 108.800 -0.034 0.000 2.422 280 G HA2 -0.199 3.712 3.960 -0.080 0.000 0.218 280 G HA3 -0.199 3.712 3.960 -0.080 0.000 0.218 280 G C 1.848 176.660 174.900 -0.146 0.000 1.146 280 G CA 0.883 45.910 45.100 -0.120 0.000 0.769 280 G HN 0.428 nan 8.290 nan 0.000 0.547 281 L N -0.405 120.763 121.223 -0.092 0.000 2.109 281 L HA 0.065 4.357 4.340 -0.080 0.000 0.207 281 L C 2.756 179.563 176.870 -0.106 0.000 1.086 281 L CA 0.755 55.543 54.840 -0.087 0.000 0.760 281 L CB -0.140 41.887 42.059 -0.054 0.000 0.910 281 L HN 0.183 nan 8.230 nan 0.000 0.437 282 R N -1.139 119.286 120.500 -0.126 0.000 2.335 282 R HA 0.079 4.371 4.340 -0.080 0.000 0.223 282 R C -0.078 176.107 176.300 -0.192 0.000 0.940 282 R CA 0.005 56.033 56.100 -0.120 0.000 1.086 282 R CB 0.112 30.369 30.300 -0.073 0.000 1.073 282 R HN 0.091 nan 8.270 nan 0.000 0.504 283 T N 3.455 117.847 114.554 -0.270 0.000 2.758 283 T HA 0.271 4.573 4.350 -0.080 0.000 0.285 283 T C -2.302 172.321 174.700 -0.128 0.000 0.981 283 T CA -1.535 60.400 62.100 -0.276 0.000 0.965 283 T CB 1.894 70.484 68.868 -0.463 0.000 0.927 283 T HN 0.022 nan 8.240 nan 0.000 0.448 284 P HA 0.324 nan 4.420 nan 0.000 0.276 284 P C 0.961 178.268 177.300 0.012 0.000 1.244 284 P CA 0.012 63.098 63.100 -0.024 0.000 0.801 284 P CB 0.661 32.359 31.700 -0.004 0.000 1.006 285 G N 0.313 109.125 108.800 0.019 0.000 2.220 285 G HA2 -0.273 3.639 3.960 -0.080 0.000 0.269 285 G HA3 -0.273 3.639 3.960 -0.080 0.000 0.269 285 G C 0.643 175.597 174.900 0.090 0.000 0.977 285 G CA 0.531 45.667 45.100 0.060 0.000 0.634 285 G HN 0.696 nan 8.290 nan 0.000 0.539 286 S N -0.561 115.152 115.700 0.022 0.000 2.589 286 S HA 0.464 4.886 4.470 -0.080 0.000 0.265 286 S C 0.743 175.163 174.600 -0.300 0.000 1.342 286 S CA -0.061 58.093 58.200 -0.077 0.000 1.005 286 S CB 0.754 63.895 63.200 -0.098 0.000 0.909 286 S HN 0.604 nan 8.310 nan 0.000 0.555 287 R N 1.880 121.925 120.500 -0.758 0.000 2.215 287 R HA 0.347 4.639 4.340 -0.080 0.000 0.336 287 R C 0.694 176.705 176.300 -0.481 0.000 0.996 287 R CA -0.281 55.390 56.100 -0.715 0.000 0.847 287 R CB 0.178 29.712 30.300 -1.278 0.000 1.127 287 R HN 0.477 nan 8.270 nan 0.000 0.465 288 V N 3.616 123.365 119.914 -0.276 0.000 2.332 288 V HA -0.232 3.839 4.120 -0.080 0.000 0.248 288 V C 1.848 177.844 176.094 -0.164 0.000 1.055 288 V CA 1.611 63.803 62.300 -0.179 0.000 1.038 288 V CB -0.346 31.408 31.823 -0.115 0.000 0.651 288 V HN 0.755 nan 8.190 nan 0.000 0.450 289 E N 0.236 120.329 120.200 -0.178 0.000 2.110 289 E HA -0.153 4.149 4.350 -0.080 0.000 0.193 289 E C 2.485 179.002 176.600 -0.138 0.000 0.988 289 E CA 1.534 57.855 56.400 -0.132 0.000 0.804 289 E CB -0.323 29.308 29.700 -0.115 0.000 0.745 289 E HN 0.586 nan 8.360 nan 0.000 0.458 290 S N 0.779 116.332 115.700 -0.245 0.000 2.355 290 S HA -0.071 4.351 4.470 -0.080 0.000 0.222 290 S C 2.158 176.693 174.600 -0.109 0.000 1.031 290 S CA 0.686 58.763 58.200 -0.206 0.000 0.993 290 S CB -0.177 62.764 63.200 -0.431 0.000 0.859 290 S HN 0.182 nan 8.310 nan 0.000 0.453 291 I N 1.057 121.543 120.570 -0.140 0.000 2.163 291 I HA -0.166 3.956 4.170 -0.080 0.000 0.243 291 I C 1.507 177.630 176.117 0.011 0.000 1.085 291 I CA 0.984 62.255 61.300 -0.047 0.000 1.347 291 I CB -0.198 37.764 38.000 -0.064 0.000 1.044 291 I HN 0.218 nan 8.210 nan 0.000 0.408 292 L N 0.388 121.606 121.223 -0.008 0.000 2.591 292 L HA -0.001 4.291 4.340 -0.080 0.000 0.228 292 L C 2.008 178.908 176.870 0.050 0.000 1.133 292 L CA 0.792 55.649 54.840 0.028 0.000 0.880 292 L CB -0.745 41.316 42.059 0.003 0.000 1.033 292 L HN 0.369 nan 8.230 nan 0.000 0.450 293 M N -1.296 118.328 119.600 0.040 0.000 2.435 293 M HA -0.128 4.304 4.480 -0.080 0.000 0.262 293 M C 2.146 178.519 176.300 0.122 0.000 1.065 293 M CA 1.889 57.228 55.300 0.064 0.000 1.076 293 M CB -1.855 30.776 32.600 0.052 0.000 1.403 293 M HN 0.235 nan 8.290 nan 0.000 0.454 294 S N 0.653 116.446 115.700 0.155 0.000 2.419 294 S HA -0.020 4.402 4.470 -0.080 0.000 0.235 294 S C 0.887 175.719 174.600 0.387 0.000 1.019 294 S CA 0.405 58.757 58.200 0.252 0.000 0.982 294 S CB -1.070 62.289 63.200 0.265 0.000 0.789 294 S HN 0.661 nan 8.310 nan 0.000 0.490 295 L N 2.678 124.050 121.223 0.247 0.000 2.371 295 L HA 0.429 4.721 4.340 -0.080 0.000 0.272 295 L C -2.277 174.620 176.870 0.045 0.000 1.124 295 L CA -2.400 52.541 54.840 0.169 0.000 0.816 295 L CB 0.322 42.441 42.059 0.100 0.000 1.129 295 L HN 0.089 nan 8.230 nan 0.000 0.448 296 P HA 0.073 nan 4.420 nan 0.000 0.276 296 P C 0.197 177.333 177.300 -0.273 0.000 1.252 296 P CA -0.460 62.320 63.100 -0.533 0.000 0.802 296 P CB 0.867 32.043 31.700 -0.873 0.000 1.035 297 E N -0.315 119.711 120.200 -0.291 0.000 2.153 297 E HA -0.151 4.151 4.350 -0.080 0.000 0.194 297 E C -0.089 176.084 176.600 -0.711 0.000 0.988 297 E CA 1.026 57.156 56.400 -0.450 0.000 0.811 297 E CB 0.107 29.502 29.700 -0.507 0.000 0.746 297 E HN 0.486 nan 8.360 nan 0.000 0.466 298 H N -1.517 117.474 119.070 -0.131 0.000 2.759 298 H HA 0.581 5.089 4.556 -0.080 0.000 0.354 298 H C -0.965 174.245 175.328 -0.197 0.000 1.074 298 H CA -0.373 55.600 56.048 -0.125 0.000 1.226 298 H CB 1.803 31.497 29.762 -0.114 0.000 1.648 298 H HN 0.069 nan 8.280 nan 0.000 0.529 299 A N 1.798 124.570 122.820 -0.079 0.000 2.469 299 A HA 0.745 5.017 4.320 -0.080 0.000 0.299 299 A C -0.716 176.649 177.584 -0.366 0.000 1.098 299 A CA -0.671 51.174 52.037 -0.321 0.000 0.737 299 A CB 1.802 20.520 19.000 -0.470 0.000 1.312 299 A HN 0.534 nan 8.150 nan 0.000 0.414 300 S N 0.048 115.384 115.700 -0.606 0.000 2.542 300 S HA 0.710 5.132 4.470 -0.080 0.000 0.293 300 S C -1.587 172.582 174.600 -0.718 0.000 1.089 300 S CA -0.354 57.584 58.200 -0.437 0.000 0.961 300 S CB 0.888 63.948 63.200 -0.233 0.000 1.062 300 S HN 0.560 nan 8.310 nan 0.000 0.483 301 W N 2.706 123.987 121.300 -0.033 0.000 2.554 301 W HA 0.495 5.107 4.660 -0.081 0.000 0.324 301 W C -1.525 174.999 176.519 0.008 0.000 1.018 301 W CA -0.605 56.727 57.345 -0.021 0.000 1.243 301 W CB 1.393 30.850 29.460 -0.006 0.000 1.345 301 W HN 0.304 nan 8.180 nan 0.000 0.441 302 L N 3.428 124.746 121.223 0.159 0.000 2.317 302 L HA 0.325 4.617 4.340 -0.080 0.000 0.281 302 L C -0.208 176.792 176.870 0.218 0.000 1.024 302 L CA -1.005 53.932 54.840 0.162 0.000 0.810 302 L CB 0.806 42.911 42.059 0.077 0.000 1.240 302 L HN 0.219 nan 8.230 nan 0.000 0.427 303 Y N 4.323 124.699 120.300 0.126 0.000 2.632 303 Y HA 0.026 4.527 4.550 -0.080 0.000 0.329 303 Y C 1.109 177.079 175.900 0.117 0.000 1.174 303 Y CA -0.001 58.165 58.100 0.109 0.000 1.469 303 Y CB -0.047 38.464 38.460 0.084 0.000 1.242 303 Y HN 0.803 nan 8.280 nan 0.000 0.540 304 N N 3.777 122.103 118.700 -0.623 0.000 2.689 304 N HA -0.322 4.370 4.740 -0.080 0.000 0.263 304 N C -1.003 174.382 175.510 -0.207 0.000 0.987 304 N CA 1.073 53.830 53.050 -0.488 0.000 0.782 304 N CB -1.202 36.805 38.487 -0.801 0.000 0.903 304 N HN 0.812 nan 8.380 nan 0.000 0.547 305 H N 1.862 120.752 119.070 -0.300 0.000 2.582 305 H HA 0.250 4.758 4.556 -0.080 0.000 0.345 305 H C -0.516 174.462 175.328 -0.583 0.000 1.104 305 H CA 0.273 56.188 56.048 -0.222 0.000 1.390 305 H CB 0.575 30.294 29.762 -0.071 0.000 1.461 305 H HN 0.426 nan 8.280 nan 0.000 0.551 306 H N 3.883 122.693 119.070 -0.433 0.000 2.865 306 H HA 0.229 4.737 4.556 -0.081 0.000 0.362 306 H C -2.301 172.799 175.328 -0.380 0.000 1.114 306 H CA -1.572 54.326 56.048 -0.250 0.000 1.208 306 H CB 1.966 31.648 29.762 -0.134 0.000 1.727 306 H HN 0.573 nan 8.280 nan 0.000 0.534 307 P HA 0.254 nan 4.420 nan 0.000 0.278 307 P C -0.415 176.811 177.300 -0.124 0.000 1.238 307 P CA -0.581 62.393 63.100 -0.208 0.000 0.794 307 P CB 0.696 32.209 31.700 -0.313 0.000 0.955 308 A N 4.653 127.397 122.820 -0.127 0.000 2.531 308 A HA 0.286 4.558 4.320 -0.080 0.000 0.236 308 A C -1.987 175.555 177.584 -0.070 0.000 1.062 308 A CA -0.795 51.193 52.037 -0.082 0.000 0.760 308 A CB -1.362 17.597 19.000 -0.068 0.000 0.995 308 A HN 0.429 nan 8.150 nan 0.000 0.501 309 P HA 0.193 nan 4.420 nan 0.000 0.265 309 P C 1.156 178.433 177.300 -0.038 0.000 1.187 309 P CA 1.835 64.911 63.100 -0.039 0.000 0.766 309 P CB 0.485 32.166 31.700 -0.031 0.000 0.820 310 G N 1.656 110.436 108.800 -0.033 0.000 2.267 310 G HA2 -0.273 3.639 3.960 -0.080 0.000 0.257 310 G HA3 -0.273 3.639 3.960 -0.080 0.000 0.257 310 G C 0.432 175.312 174.900 -0.033 0.000 0.998 310 G CA 0.399 45.483 45.100 -0.027 0.000 0.620 310 G HN 0.848 nan 8.290 nan 0.000 0.529 311 S N -0.066 115.601 115.700 -0.056 0.000 2.579 311 S HA 0.509 4.931 4.470 -0.080 0.000 0.275 311 S C 1.373 175.927 174.600 -0.077 0.000 1.345 311 S CA 0.502 58.659 58.200 -0.072 0.000 1.031 311 S CB 1.282 64.407 63.200 -0.126 0.000 0.892 311 S HN 0.501 nan 8.310 nan 0.000 0.529 312 R N 1.082 121.557 120.500 -0.042 0.000 2.139 312 R HA -0.154 4.138 4.340 -0.080 0.000 0.243 312 R C 2.032 178.246 176.300 -0.142 0.000 1.145 312 R CA 2.112 58.207 56.100 -0.010 0.000 0.976 312 R CB -0.395 30.006 30.300 0.168 0.000 0.866 312 R HN 0.750 nan 8.270 nan 0.000 0.449 313 E N 0.276 120.255 120.200 -0.370 0.000 2.028 313 E HA -0.083 4.219 4.350 -0.080 0.000 0.190 313 E C 2.012 178.394 176.600 -0.363 0.000 0.984 313 E CA 1.278 57.209 56.400 -0.782 0.000 0.800 313 E CB -0.269 28.459 29.700 -1.620 0.000 0.758 313 E HN 0.347 nan 8.360 nan 0.000 0.448 314 A N 1.380 124.043 122.820 -0.261 0.000 1.917 314 A HA -0.303 3.969 4.320 -0.080 0.000 0.219 314 A C 1.942 179.509 177.584 -0.029 0.000 1.182 314 A CA 1.925 53.902 52.037 -0.100 0.000 0.633 314 A CB -0.476 18.474 19.000 -0.083 0.000 0.819 314 A HN 0.093 nan 8.150 nan 0.000 0.448 315 K N -1.070 119.308 120.400 -0.036 0.000 2.032 315 K HA -0.173 4.099 4.320 -0.080 0.000 0.209 315 K C 1.934 178.566 176.600 0.052 0.000 1.048 315 K CA 1.515 57.806 56.287 0.007 0.000 0.927 315 K CB -0.431 32.070 32.500 0.002 0.000 0.712 315 K HN 0.404 nan 8.250 nan 0.000 0.441 316 L N 1.593 122.856 121.223 0.067 0.000 2.042 316 L HA -0.181 4.110 4.340 -0.080 0.000 0.210 316 L C 1.886 178.852 176.870 0.160 0.000 1.076 316 L CA 1.578 56.503 54.840 0.143 0.000 0.749 316 L CB -0.356 41.834 42.059 0.218 0.000 0.893 316 L HN 0.177 nan 8.230 nan 0.000 0.432 317 L N -0.844 120.476 121.223 0.162 0.000 2.131 317 L HA -0.224 4.068 4.340 -0.080 0.000 0.210 317 L C 2.472 179.407 176.870 0.109 0.000 1.092 317 L CA 1.319 56.252 54.840 0.154 0.000 0.759 317 L CB -0.617 41.536 42.059 0.157 0.000 0.903 317 L HN 0.415 nan 8.230 nan 0.000 0.435 318 E N -0.319 119.931 120.200 0.082 0.000 2.058 318 E HA -0.211 4.091 4.350 -0.080 0.000 0.194 318 E C 2.156 178.802 176.600 0.076 0.000 0.997 318 E CA 1.471 57.909 56.400 0.063 0.000 0.801 318 E CB -0.065 29.657 29.700 0.036 0.000 0.746 318 E HN 0.279 nan 8.360 nan 0.000 0.450 319 V N 0.371 120.348 119.914 0.105 0.000 2.951 319 V HA -0.133 3.939 4.120 -0.080 0.000 0.255 319 V C 2.258 178.448 176.094 0.161 0.000 1.088 319 V CA 1.729 64.108 62.300 0.132 0.000 1.109 319 V CB 0.011 31.968 31.823 0.224 0.000 0.724 319 V HN 0.349 nan 8.190 nan 0.000 0.471 320 T N 0.174 114.818 114.554 0.149 0.000 2.937 320 T HA -0.126 4.176 4.350 -0.080 0.000 0.260 320 T C 2.049 176.836 174.700 0.144 0.000 1.051 320 T CA 1.988 64.173 62.100 0.141 0.000 1.141 320 T CB -0.177 68.758 68.868 0.112 0.000 0.879 320 T HN 0.699 nan 8.240 nan 0.000 0.459 321 T N -1.280 113.353 114.554 0.131 0.000 2.942 321 T HA 0.173 4.475 4.350 -0.080 0.000 0.265 321 T C 0.990 175.770 174.700 0.134 0.000 1.062 321 T CA 0.552 62.738 62.100 0.143 0.000 1.139 321 T CB -0.056 68.879 68.868 0.111 0.000 0.883 321 T HN 0.284 nan 8.240 nan 0.000 0.468 322 K N 2.676 123.137 120.400 0.101 0.000 2.675 322 K HA 0.376 4.648 4.320 -0.080 0.000 0.224 322 K C -2.977 173.662 176.600 0.064 0.000 1.003 322 K CA -2.459 53.870 56.287 0.069 0.000 1.034 322 K CB 1.649 34.172 32.500 0.039 0.000 1.218 322 K HN 0.060 nan 8.250 nan 0.000 0.507 323 P HA -0.008 nan 4.420 nan 0.000 0.269 323 P C -1.075 176.237 177.300 0.020 0.000 1.217 323 P CA 0.077 63.242 63.100 0.108 0.000 0.783 323 P CB 0.691 32.470 31.700 0.131 0.000 0.898 324 R N -0.343 120.137 120.500 -0.034 0.000 2.888 324 R HA 0.607 4.899 4.340 -0.080 0.000 0.264 324 R C -0.434 175.667 176.300 -0.330 0.000 1.045 324 R CA -1.113 54.834 56.100 -0.254 0.000 0.962 324 R CB 0.783 30.787 30.300 -0.494 0.000 1.210 324 R HN 0.187 nan 8.270 nan 0.000 0.479 325 E N 0.006 120.022 120.200 -0.305 0.000 2.345 325 E HA 0.134 4.436 4.350 -0.080 0.000 0.259 325 E C -0.463 175.901 176.600 -0.392 0.000 1.117 325 E CA -0.237 56.062 56.400 -0.167 0.000 0.913 325 E CB 0.586 30.281 29.700 -0.008 0.000 1.057 325 E HN 0.720 nan 8.360 nan 0.000 0.432 326 W N -0.178 121.128 121.300 0.011 0.000 1.857 326 W HA 0.246 4.857 4.660 -0.082 0.000 0.244 326 W C 0.350 176.924 176.519 0.092 0.000 0.859 326 W CA 0.006 57.370 57.345 0.032 0.000 1.112 326 W CB 0.805 30.236 29.460 -0.050 0.000 0.967 326 W HN 0.232 nan 8.180 nan 0.000 0.524 327 V N 0.486 120.572 119.914 0.286 0.000 3.417 327 V HA 0.498 4.570 4.120 -0.080 0.000 0.297 327 V C -0.012 176.153 176.094 0.118 0.000 1.271 327 V CA -0.700 61.714 62.300 0.190 0.000 1.012 327 V CB 1.691 33.572 31.823 0.097 0.000 1.241 327 V HN -0.398 nan 8.190 nan 0.000 0.477 328 K N 0.000 120.441 120.400 0.068 0.000 2.780 328 K HA 0.000 4.272 4.320 -0.080 0.000 0.191 328 K CA 0.000 56.321 56.287 0.057 0.000 0.838 328 K CB 0.000 32.519 32.500 0.032 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543