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 3hdh_1_A DATA FIRST_RESID 12 DATA SEQUENCE KILVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSSISTS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKSELFKR LDKFAAEHTI FASNTSSLQI TSLANATTRQ DRFAGLHFFN DATA SEQUENCE PVPLMKLVEV VKTPMTSQKT LESLVDFSKT LGKHPVSCKD TPGFIVNRLL DATA SEQUENCE VPYLIEAVRL YERGDASKED IDTAMKLGAG YPMGPFELLD YVGLDTTKFI DATA SEQUENCE IDGWHEMDSQ NPLFQPSPAM NKLVAENKFG KKTGEGFYKY K 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.622 176.600 0.037 0.000 0.988 12 K CA 0.000 56.305 56.287 0.030 0.000 0.838 12 K CB 0.000 32.520 32.500 0.034 0.000 1.064 13 I N 0.632 121.232 120.570 0.050 0.000 2.730 13 I HA 0.351 4.520 4.170 -0.002 0.000 0.298 13 I C -1.484 174.678 176.117 0.075 0.000 1.089 13 I CA -1.360 59.979 61.300 0.065 0.000 1.041 13 I CB 2.186 40.244 38.000 0.097 0.000 1.235 13 I HN 0.486 nan 8.210 nan 0.000 0.423 14 L N 6.556 127.827 121.223 0.080 0.000 2.265 14 L HA 0.435 4.774 4.340 -0.002 0.000 0.289 14 L C -0.540 176.403 176.870 0.121 0.000 1.033 14 L CA -0.335 54.565 54.840 0.099 0.000 0.814 14 L CB 1.329 43.436 42.059 0.080 0.000 1.203 14 L HN 0.260 nan 8.230 nan 0.000 0.423 15 V N 7.121 127.124 119.914 0.148 0.000 2.470 15 V HA 0.249 4.368 4.120 -0.002 0.000 0.276 15 V C 0.787 177.034 176.094 0.256 0.000 1.040 15 V CA -0.107 62.273 62.300 0.134 0.000 1.008 15 V CB 0.522 32.332 31.823 -0.021 0.000 0.990 15 V HN 0.794 nan 8.190 nan 0.000 0.477 16 K N 2.113 122.639 120.400 0.210 0.000 2.412 16 K HA 0.169 4.487 4.320 -0.002 0.000 0.201 16 K C 0.468 177.201 176.600 0.221 0.000 1.275 16 K CA 0.205 56.623 56.287 0.218 0.000 0.910 16 K CB 0.127 32.707 32.500 0.135 0.000 1.346 16 K HN 0.722 nan 8.250 nan 0.000 0.490 17 H N 0.915 120.045 119.070 0.099 0.000 2.517 17 H HA 0.426 4.980 4.556 -0.002 0.000 0.317 17 H C -1.202 174.140 175.328 0.023 0.000 1.080 17 H CA -0.318 55.767 56.048 0.062 0.000 1.301 17 H CB 0.759 30.539 29.762 0.031 0.000 1.425 17 H HN -0.295 nan 8.280 nan 0.000 0.471 18 V N 5.409 125.077 119.914 -0.410 0.000 2.483 18 V HA 0.257 4.376 4.120 -0.002 0.000 0.297 18 V C -0.353 175.572 176.094 -0.281 0.000 1.027 18 V CA -0.786 61.358 62.300 -0.260 0.000 0.855 18 V CB 1.975 33.692 31.823 -0.177 0.000 0.995 18 V HN 0.917 nan 8.190 nan 0.000 0.424 19 T N 4.504 118.974 114.554 -0.140 0.000 2.749 19 T HA 0.559 4.908 4.350 -0.002 0.000 0.287 19 T C -0.311 174.337 174.700 -0.087 0.000 0.970 19 T CA -0.362 61.687 62.100 -0.085 0.000 0.980 19 T CB 1.441 70.312 68.868 0.005 0.000 0.924 19 T HN 0.332 nan 8.240 nan 0.000 0.456 20 V N 5.372 125.232 119.914 -0.091 0.000 2.357 20 V HA 0.447 4.565 4.120 -0.002 0.000 0.284 20 V C -0.032 176.008 176.094 -0.091 0.000 1.018 20 V CA -0.820 61.424 62.300 -0.093 0.000 0.841 20 V CB 1.119 32.882 31.823 -0.100 0.000 0.991 20 V HN 0.804 nan 8.190 nan 0.000 0.437 21 I N 4.171 124.681 120.570 -0.101 0.000 2.353 21 I HA 0.726 4.895 4.170 -0.002 0.000 0.293 21 I C 0.765 176.819 176.117 -0.106 0.000 0.992 21 I CA -0.184 61.047 61.300 -0.114 0.000 1.268 21 I CB 1.460 39.365 38.000 -0.158 0.000 1.387 21 I HN 0.848 nan 8.210 nan 0.000 0.478 22 G N 3.744 112.486 108.800 -0.097 0.000 3.436 22 G HA2 -0.015 3.943 3.960 -0.002 0.000 0.685 22 G HA3 -0.015 3.943 3.960 -0.002 0.000 0.685 22 G C 0.009 174.862 174.900 -0.079 0.000 1.039 22 G CA -0.406 44.642 45.100 -0.086 0.000 0.879 22 G HN 1.123 nan 8.290 nan 0.000 0.478 23 G N 1.055 109.813 108.800 -0.070 0.000 4.291 23 G HA2 0.707 4.666 3.960 -0.002 0.000 0.304 23 G HA3 0.707 4.666 3.960 -0.002 0.000 0.304 23 G C 0.792 175.657 174.900 -0.059 0.000 1.264 23 G CA 0.823 45.884 45.100 -0.065 0.000 1.039 23 G HN 1.273 nan 8.290 nan 0.000 0.578 24 G N -0.161 108.603 108.800 -0.060 0.000 2.641 24 G HA2 0.407 4.366 3.960 -0.002 0.000 0.239 24 G HA3 0.407 4.366 3.960 -0.002 0.000 0.239 24 G C 1.093 175.961 174.900 -0.053 0.000 1.402 24 G CA -0.294 44.774 45.100 -0.054 0.000 1.046 24 G HN 0.218 nan 8.290 nan 0.000 0.565 25 L N -0.401 120.793 121.223 -0.048 0.000 2.012 25 L HA -0.229 4.109 4.340 -0.002 0.000 0.236 25 L C 2.831 179.672 176.870 -0.048 0.000 1.099 25 L CA 2.463 57.277 54.840 -0.044 0.000 0.821 25 L CB -0.475 41.558 42.059 -0.043 0.000 0.918 25 L HN 0.383 nan 8.230 nan 0.000 0.445 26 M N -0.739 118.831 119.600 -0.049 0.000 2.086 26 M HA -0.099 4.379 4.480 -0.002 0.000 0.261 26 M C 2.317 178.547 176.300 -0.117 0.000 1.067 26 M CA 1.866 57.127 55.300 -0.066 0.000 1.116 26 M CB -2.314 30.262 32.600 -0.041 0.000 1.348 26 M HN 0.514 nan 8.290 nan 0.000 0.407 27 G N -0.165 108.574 108.800 -0.103 0.000 2.421 27 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.216 27 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.216 27 G C 1.678 176.510 174.900 -0.114 0.000 1.171 27 G CA 1.320 46.348 45.100 -0.121 0.000 0.775 27 G HN 0.552 nan 8.290 nan 0.000 0.543 28 A N 0.857 123.626 122.820 -0.085 0.000 1.940 28 A HA 0.101 4.420 4.320 -0.002 0.000 0.219 28 A C 2.665 180.205 177.584 -0.073 0.000 1.176 28 A CA 2.225 54.220 52.037 -0.069 0.000 0.631 28 A CB -1.039 17.930 19.000 -0.051 0.000 0.814 28 A HN 0.538 nan 8.150 nan 0.000 0.446 29 G N 0.103 108.854 108.800 -0.083 0.000 2.414 29 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.215 29 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.215 29 G C 1.503 176.323 174.900 -0.133 0.000 1.188 29 G CA 1.062 46.114 45.100 -0.080 0.000 0.783 29 G HN 0.481 nan 8.290 nan 0.000 0.537 30 I N 1.584 122.006 120.570 -0.247 0.000 2.335 30 I HA -0.214 3.954 4.170 -0.002 0.000 0.251 30 I C 3.239 179.247 176.117 -0.180 0.000 1.129 30 I CA 0.868 61.951 61.300 -0.362 0.000 1.402 30 I CB -0.290 37.380 38.000 -0.551 0.000 1.069 30 I HN 0.262 nan 8.210 nan 0.000 0.424 31 A N 0.484 123.226 122.820 -0.129 0.000 1.835 31 A HA -0.290 4.029 4.320 -0.002 0.000 0.215 31 A C 2.328 179.882 177.584 -0.049 0.000 1.199 31 A CA 1.876 53.864 52.037 -0.081 0.000 0.615 31 A CB -0.920 18.035 19.000 -0.075 0.000 0.838 31 A HN 0.468 nan 8.150 nan 0.000 0.444 32 Q N -0.279 119.495 119.800 -0.043 0.000 2.047 32 Q HA -0.220 4.118 4.340 -0.002 0.000 0.211 32 Q C 2.017 178.024 176.000 0.013 0.000 1.005 32 Q CA 2.876 58.668 55.803 -0.019 0.000 0.866 32 Q CB -0.381 28.355 28.738 -0.004 0.000 0.938 32 Q HN 0.381 nan 8.270 nan 0.000 0.414 33 V N 0.929 120.851 119.914 0.014 0.000 2.287 33 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 33 V C 2.422 178.549 176.094 0.055 0.000 1.053 33 V CA 1.892 64.218 62.300 0.043 0.000 1.027 33 V CB -1.213 30.625 31.823 0.025 0.000 0.646 33 V HN 0.578 nan 8.190 nan 0.000 0.447 34 A N -0.185 122.646 122.820 0.017 0.000 1.908 34 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 34 A C 2.393 180.109 177.584 0.220 0.000 1.181 34 A CA 2.260 54.322 52.037 0.042 0.000 0.627 34 A CB -0.761 18.246 19.000 0.011 0.000 0.818 34 A HN 0.578 nan 8.150 nan 0.000 0.445 35 A N -0.056 122.830 122.820 0.109 0.000 1.828 35 A HA 0.178 4.497 4.320 -0.002 0.000 0.215 35 A C 2.546 180.182 177.584 0.086 0.000 1.203 35 A CA 2.302 54.386 52.037 0.079 0.000 0.614 35 A CB -1.439 17.557 19.000 -0.006 0.000 0.844 35 A HN 1.314 nan 8.150 nan 0.000 0.445 36 A N -0.507 122.351 122.820 0.064 0.000 2.067 36 A HA -0.177 4.142 4.320 -0.002 0.000 0.224 36 A C 1.948 179.650 177.584 0.196 0.000 1.172 36 A CA 2.527 54.643 52.037 0.130 0.000 0.662 36 A CB -1.412 17.739 19.000 0.251 0.000 0.814 36 A HN 1.047 nan 8.150 nan 0.000 0.468 37 T N -4.117 110.553 114.554 0.192 0.000 3.251 37 T HA 0.458 4.807 4.350 -0.002 0.000 0.259 37 T C 0.928 175.661 174.700 0.055 0.000 0.998 37 T CA 0.693 62.898 62.100 0.174 0.000 0.905 37 T CB -0.366 68.639 68.868 0.229 0.000 1.067 37 T HN 1.800 nan 8.240 nan 0.000 0.569 38 G N 1.651 110.472 108.800 0.036 0.000 2.314 38 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.292 38 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.292 38 G C -0.448 174.325 174.900 -0.211 0.000 1.059 38 G CA -0.121 44.935 45.100 -0.073 0.000 0.982 38 G HN 0.812 nan 8.290 nan 0.000 0.505 39 H N -0.733 118.370 119.070 0.054 0.000 2.572 39 H HA 0.608 5.163 4.556 -0.002 0.000 0.359 39 H C 0.307 175.638 175.328 0.005 0.000 1.134 39 H CA -0.205 55.878 56.048 0.058 0.000 1.187 39 H CB 1.500 31.329 29.762 0.112 0.000 1.597 39 H HN 0.136 nan 8.280 nan 0.000 0.524 40 T N 3.063 117.673 114.554 0.093 0.000 2.761 40 T HA 0.316 4.665 4.350 -0.002 0.000 0.296 40 T C -0.207 174.397 174.700 -0.161 0.000 0.934 40 T CA -0.452 61.652 62.100 0.007 0.000 1.091 40 T CB 0.002 68.931 68.868 0.102 0.000 0.896 40 T HN 0.186 nan 8.240 nan 0.000 0.515 41 V N 4.614 124.458 119.914 -0.117 0.000 2.448 41 V HA 0.428 4.547 4.120 -0.002 0.000 0.295 41 V C -0.095 175.921 176.094 -0.130 0.000 1.025 41 V CA -0.849 61.354 62.300 -0.162 0.000 0.859 41 V CB 1.951 33.729 31.823 -0.075 0.000 0.988 41 V HN 0.661 nan 8.190 nan 0.000 0.431 42 V N 5.885 125.705 119.914 -0.156 0.000 2.370 42 V HA 0.437 4.556 4.120 -0.002 0.000 0.283 42 V C -0.389 175.669 176.094 -0.060 0.000 1.023 42 V CA -0.559 61.709 62.300 -0.054 0.000 0.857 42 V CB 1.592 33.431 31.823 0.026 0.000 0.985 42 V HN 0.654 nan 8.190 nan 0.000 0.443 43 L N 7.493 128.687 121.223 -0.049 0.000 2.276 43 L HA 0.620 4.959 4.340 -0.002 0.000 0.286 43 L C -0.385 176.454 176.870 -0.050 0.000 1.024 43 L CA 0.170 54.976 54.840 -0.056 0.000 0.826 43 L CB 1.351 43.377 42.059 -0.055 0.000 1.211 43 L HN 0.441 nan 8.230 nan 0.000 0.422 44 V N 5.278 125.156 119.914 -0.059 0.000 2.483 44 V HA 0.620 4.739 4.120 -0.002 0.000 0.295 44 V C -0.151 175.901 176.094 -0.071 0.000 1.035 44 V CA -0.505 61.758 62.300 -0.062 0.000 0.896 44 V CB 1.455 33.237 31.823 -0.069 0.000 0.986 44 V HN 0.821 nan 8.190 nan 0.000 0.447 45 D N 1.439 121.800 120.400 -0.065 0.000 2.895 45 D HA 0.310 4.948 4.640 -0.002 0.000 0.320 45 D C 0.384 176.647 176.300 -0.063 0.000 1.249 45 D CA -0.401 53.559 54.000 -0.067 0.000 0.997 45 D CB 2.020 42.785 40.800 -0.059 0.000 1.430 45 D HN 0.457 nan 8.370 nan 0.000 0.558 46 Q N -0.646 119.119 119.800 -0.058 0.000 2.134 46 Q HA 0.142 4.481 4.340 -0.002 0.000 0.195 46 Q C 0.142 176.115 176.000 -0.044 0.000 0.958 46 Q CA 0.799 56.570 55.803 -0.054 0.000 0.840 46 Q CB 0.342 29.049 28.738 -0.052 0.000 0.918 46 Q HN 0.257 nan 8.270 nan 0.000 0.467 47 T N 0.782 115.312 114.554 -0.040 0.000 2.855 47 T HA 0.158 4.507 4.350 -0.002 0.000 0.281 47 T C 0.264 174.945 174.700 -0.032 0.000 1.007 47 T CA -0.491 61.589 62.100 -0.034 0.000 1.009 47 T CB 1.773 70.622 68.868 -0.030 0.000 0.983 47 T HN 0.118 nan 8.240 nan 0.000 0.455 48 E N 1.138 121.321 120.200 -0.028 0.000 2.267 48 E HA -0.156 4.193 4.350 -0.002 0.000 0.197 48 E C 0.992 177.578 176.600 -0.024 0.000 0.998 48 E CA 0.897 57.282 56.400 -0.026 0.000 0.830 48 E CB 0.149 29.836 29.700 -0.022 0.000 0.751 48 E HN 0.534 nan 8.360 nan 0.000 0.491 49 D N 0.490 120.876 120.400 -0.024 0.000 2.213 49 D HA -0.029 4.610 4.640 -0.002 0.000 0.205 49 D C 2.042 178.327 176.300 -0.025 0.000 0.961 49 D CA 0.542 54.529 54.000 -0.022 0.000 0.853 49 D CB 0.071 40.859 40.800 -0.020 0.000 0.967 49 D HN 0.214 nan 8.370 nan 0.000 0.496 50 I N 1.055 121.607 120.570 -0.029 0.000 2.179 50 I HA -0.250 3.918 4.170 -0.002 0.000 0.242 50 I C 2.467 178.564 176.117 -0.033 0.000 1.088 50 I CA 0.855 62.136 61.300 -0.032 0.000 1.357 50 I CB -0.249 37.728 38.000 -0.037 0.000 1.051 50 I HN -0.052 nan 8.210 nan 0.000 0.409 51 L N 0.585 121.788 121.223 -0.034 0.000 2.046 51 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 51 L C 2.882 179.734 176.870 -0.030 0.000 1.077 51 L CA 1.327 56.147 54.840 -0.034 0.000 0.747 51 L CB -0.770 41.270 42.059 -0.033 0.000 0.896 51 L HN 0.250 nan 8.230 nan 0.000 0.432 52 A N 0.396 123.201 122.820 -0.026 0.000 1.841 52 A HA -0.305 4.014 4.320 -0.002 0.000 0.216 52 A C 2.408 179.978 177.584 -0.024 0.000 1.199 52 A CA 2.315 54.337 52.037 -0.023 0.000 0.621 52 A CB -0.630 18.358 19.000 -0.020 0.000 0.835 52 A HN 0.356 nan 8.150 nan 0.000 0.445 53 K N -0.478 119.908 120.400 -0.023 0.000 2.063 53 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 53 K C 2.350 178.935 176.600 -0.025 0.000 1.048 53 K CA 1.707 57.980 56.287 -0.022 0.000 0.928 53 K CB -0.294 32.193 32.500 -0.022 0.000 0.713 53 K HN 0.421 nan 8.250 nan 0.000 0.442 54 S N 0.805 116.487 115.700 -0.030 0.000 2.359 54 S HA -0.237 4.232 4.470 -0.002 0.000 0.222 54 S C 1.992 176.573 174.600 -0.032 0.000 1.038 54 S CA 2.039 60.218 58.200 -0.034 0.000 1.051 54 S CB -0.284 62.892 63.200 -0.039 0.000 0.944 54 S HN 0.434 nan 8.310 nan 0.000 0.433 55 K N 0.797 121.177 120.400 -0.032 0.000 2.097 55 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 55 K C 2.342 178.925 176.600 -0.029 0.000 1.049 55 K CA 1.525 57.792 56.287 -0.033 0.000 0.933 55 K CB -0.257 32.223 32.500 -0.032 0.000 0.717 55 K HN 0.387 nan 8.250 nan 0.000 0.442 56 K N -0.153 120.232 120.400 -0.024 0.000 2.020 56 K HA -0.163 4.156 4.320 -0.002 0.000 0.212 56 K C 2.057 178.647 176.600 -0.017 0.000 1.050 56 K CA 1.945 58.220 56.287 -0.020 0.000 0.929 56 K CB -0.537 31.953 32.500 -0.017 0.000 0.714 56 K HN 0.302 nan 8.250 nan 0.000 0.443 57 G N 1.457 110.246 108.800 -0.017 0.000 2.469 57 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 57 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 57 G C 1.532 176.425 174.900 -0.011 0.000 1.150 57 G CA 1.182 46.274 45.100 -0.013 0.000 0.763 57 G HN 0.343 nan 8.290 nan 0.000 0.561 58 I N 0.453 121.011 120.570 -0.019 0.000 2.286 58 I HA -0.160 4.009 4.170 -0.002 0.000 0.248 58 I C 2.641 178.748 176.117 -0.017 0.000 1.115 58 I CA 1.525 62.813 61.300 -0.020 0.000 1.392 58 I CB -0.231 37.750 38.000 -0.033 0.000 1.065 58 I HN 0.344 nan 8.210 nan 0.000 0.418 59 E N 1.271 121.458 120.200 -0.022 0.000 2.072 59 E HA -0.278 4.071 4.350 -0.002 0.000 0.191 59 E C 2.126 178.725 176.600 -0.002 0.000 0.985 59 E CA 1.238 57.625 56.400 -0.022 0.000 0.801 59 E CB -0.014 29.671 29.700 -0.025 0.000 0.750 59 E HN 0.440 nan 8.360 nan 0.000 0.452 60 E N -0.072 120.129 120.200 0.002 0.000 2.110 60 E HA -0.181 4.167 4.350 -0.002 0.000 0.193 60 E C 2.006 178.622 176.600 0.026 0.000 0.988 60 E CA 1.185 57.593 56.400 0.012 0.000 0.804 60 E CB -0.083 29.622 29.700 0.008 0.000 0.745 60 E HN 0.136 nan 8.360 nan 0.000 0.458 61 S N -0.235 115.480 115.700 0.026 0.000 2.406 61 S HA -0.029 4.440 4.470 -0.002 0.000 0.228 61 S C 1.938 176.581 174.600 0.071 0.000 1.020 61 S CA 0.422 58.648 58.200 0.042 0.000 0.965 61 S CB -0.067 63.152 63.200 0.033 0.000 0.798 61 S HN 0.264 nan 8.310 nan 0.000 0.488 62 L N 0.703 121.966 121.223 0.066 0.000 2.093 62 L HA 0.007 4.345 4.340 -0.002 0.000 0.208 62 L C 2.838 179.802 176.870 0.156 0.000 1.085 62 L CA 1.044 55.955 54.840 0.117 0.000 0.755 62 L CB -0.323 41.749 42.059 0.023 0.000 0.904 62 L HN 0.256 nan 8.230 nan 0.000 0.435 63 R N -0.173 120.383 120.500 0.092 0.000 2.075 63 R HA -0.180 4.159 4.340 -0.002 0.000 0.232 63 R C 2.263 178.622 176.300 0.098 0.000 1.126 63 R CA 1.093 57.248 56.100 0.091 0.000 0.963 63 R CB -0.178 30.151 30.300 0.050 0.000 0.858 63 R HN 0.068 nan 8.270 nan 0.000 0.435 64 K N 0.450 120.900 120.400 0.083 0.000 2.103 64 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 64 K C 1.803 178.457 176.600 0.090 0.000 1.048 64 K CA 1.046 57.377 56.287 0.074 0.000 0.930 64 K CB -0.087 32.450 32.500 0.061 0.000 0.716 64 K HN -0.041 nan 8.250 nan 0.000 0.444 65 V N 0.110 120.097 119.914 0.122 0.000 2.591 65 V HA -0.116 4.003 4.120 -0.002 0.000 0.249 65 V C 2.071 178.256 176.094 0.152 0.000 1.053 65 V CA 1.615 63.994 62.300 0.132 0.000 1.068 65 V CB -0.283 31.649 31.823 0.181 0.000 0.689 65 V HN 0.408 nan 8.190 nan 0.000 0.462 66 A N -0.242 122.705 122.820 0.212 0.000 1.930 66 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 66 A C 2.155 179.863 177.584 0.207 0.000 1.175 66 A CA 1.189 53.381 52.037 0.258 0.000 0.627 66 A CB -0.311 18.826 19.000 0.229 0.000 0.815 66 A HN 0.374 nan 8.150 nan 0.000 0.443 67 K N 0.385 120.863 120.400 0.129 0.000 2.360 67 K HA -0.055 4.264 4.320 -0.002 0.000 0.201 67 K C 1.507 178.152 176.600 0.074 0.000 1.046 67 K CA 1.206 57.549 56.287 0.094 0.000 0.945 67 K CB -0.146 32.393 32.500 0.066 0.000 0.750 67 K HN 0.589 nan 8.250 nan 0.000 0.464 68 K N 0.304 120.743 120.400 0.066 0.000 2.172 68 K HA 0.040 4.359 4.320 -0.002 0.000 0.203 68 K C 2.106 178.687 176.600 -0.031 0.000 1.040 68 K CA 0.321 56.619 56.287 0.018 0.000 0.974 68 K CB 0.079 32.585 32.500 0.010 0.000 0.857 68 K HN -0.071 nan 8.250 nan 0.000 0.464 69 K N 0.343 120.710 120.400 -0.054 0.000 2.148 69 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 69 K C 0.230 176.540 176.600 -0.482 0.000 1.050 69 K CA 1.237 57.354 56.287 -0.283 0.000 0.942 69 K CB 0.184 32.460 32.500 -0.373 0.000 0.724 69 K HN -0.002 nan 8.250 nan 0.000 0.446 70 F N -0.475 119.416 119.950 -0.100 0.000 2.881 70 F HA 0.380 4.906 4.527 -0.002 0.000 0.343 70 F C 1.048 176.828 175.800 -0.032 0.000 1.233 70 F CA -0.460 57.500 58.000 -0.067 0.000 1.262 70 F CB 0.456 39.421 39.000 -0.058 0.000 0.980 70 F HN -0.051 nan 8.300 nan 0.000 0.506 71 A N 0.062 122.934 122.820 0.086 0.000 1.986 71 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 71 A C 1.699 179.315 177.584 0.054 0.000 1.171 71 A CA 1.619 53.693 52.037 0.062 0.000 0.640 71 A CB -0.444 18.570 19.000 0.023 0.000 0.811 71 A HN 0.517 nan 8.150 nan 0.000 0.451 72 E N -0.655 119.571 120.200 0.044 0.000 2.335 72 E HA 0.137 4.485 4.350 -0.002 0.000 0.191 72 E C -0.439 176.196 176.600 0.058 0.000 1.077 72 E CA -0.113 56.308 56.400 0.036 0.000 1.010 72 E CB -0.073 29.633 29.700 0.010 0.000 1.141 72 E HN 0.488 nan 8.360 nan 0.000 0.452 73 N N 0.166 118.920 118.700 0.090 0.000 3.866 73 N HA -0.011 4.728 4.740 -0.002 0.000 0.151 73 N C -2.390 173.182 175.510 0.104 0.000 1.455 73 N CA -0.741 52.366 53.050 0.095 0.000 1.007 73 N CB 0.560 39.116 38.487 0.116 0.000 1.739 73 N HN -0.163 nan 8.380 nan 0.000 0.709 74 P HA -0.213 nan 4.420 nan 0.000 0.218 74 P C 1.194 178.497 177.300 0.005 0.000 1.148 74 P CA 0.844 63.970 63.100 0.043 0.000 0.822 74 P CB 0.518 32.238 31.700 0.034 0.000 0.784 75 K N 0.731 121.135 120.400 0.006 0.000 2.002 75 K HA -0.105 4.214 4.320 -0.002 0.000 0.209 75 K C 2.174 178.744 176.600 -0.050 0.000 1.048 75 K CA 1.787 58.066 56.287 -0.013 0.000 0.930 75 K CB -1.014 31.488 32.500 0.003 0.000 0.714 75 K HN 0.011 nan 8.250 nan 0.000 0.438 76 A N 0.448 123.244 122.820 -0.041 0.000 1.972 76 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 76 A C 2.403 179.714 177.584 -0.455 0.000 1.169 76 A CA 2.128 54.090 52.037 -0.126 0.000 0.635 76 A CB -1.039 18.005 19.000 0.073 0.000 0.810 76 A HN 0.492 nan 8.150 nan 0.000 0.446 77 G N 0.050 108.644 108.800 -0.342 0.000 2.459 77 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.217 77 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.217 77 G C 1.115 175.883 174.900 -0.218 0.000 1.183 77 G CA 1.169 46.030 45.100 -0.399 0.000 0.776 77 G HN 0.462 nan 8.290 nan 0.000 0.552 78 D N 0.603 120.937 120.400 -0.111 0.000 2.221 78 D HA -0.063 4.576 4.640 -0.002 0.000 0.204 78 D C 2.382 178.632 176.300 -0.083 0.000 0.982 78 D CA 0.915 54.875 54.000 -0.067 0.000 0.857 78 D CB -0.153 40.622 40.800 -0.042 0.000 0.934 78 D HN 0.516 nan 8.370 nan 0.000 0.475 79 E N -0.292 119.842 120.200 -0.110 0.000 2.028 79 E HA -0.126 4.222 4.350 -0.002 0.000 0.190 79 E C 1.878 178.422 176.600 -0.093 0.000 0.984 79 E CA 0.281 56.627 56.400 -0.089 0.000 0.800 79 E CB -0.226 29.427 29.700 -0.077 0.000 0.758 79 E HN 0.180 nan 8.360 nan 0.000 0.448 80 F N 1.754 121.513 119.950 -0.319 0.000 2.063 80 F HA -0.303 4.223 4.527 -0.002 0.000 0.298 80 F C 2.079 177.796 175.800 -0.138 0.000 1.109 80 F CA 1.414 59.251 58.000 -0.272 0.000 1.212 80 F CB -0.521 38.165 39.000 -0.523 0.000 0.973 80 F HN -0.187 nan 8.300 nan 0.000 0.480 81 V N 0.408 120.189 119.914 -0.222 0.000 2.343 81 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 81 V C 2.327 178.285 176.094 -0.226 0.000 1.051 81 V CA 2.287 64.431 62.300 -0.260 0.000 1.036 81 V CB -0.777 30.996 31.823 -0.084 0.000 0.654 81 V HN 0.386 nan 8.190 nan 0.000 0.451 82 E N 0.128 120.236 120.200 -0.153 0.000 2.006 82 E HA -0.254 4.095 4.350 -0.002 0.000 0.192 82 E C 2.308 178.831 176.600 -0.128 0.000 0.993 82 E CA 1.464 57.796 56.400 -0.114 0.000 0.808 82 E CB -0.231 29.424 29.700 -0.076 0.000 0.764 82 E HN 0.500 nan 8.360 nan 0.000 0.449 83 K N 0.497 120.821 120.400 -0.128 0.000 2.015 83 K HA -0.221 4.097 4.320 -0.002 0.000 0.216 83 K C 2.192 178.704 176.600 -0.147 0.000 1.052 83 K CA 2.247 58.470 56.287 -0.108 0.000 0.937 83 K CB -0.290 32.163 32.500 -0.078 0.000 0.719 83 K HN 0.053 nan 8.250 nan 0.000 0.446 84 T N 2.119 116.512 114.554 -0.267 0.000 2.516 84 T HA -0.229 4.120 4.350 -0.002 0.000 0.261 84 T C 1.701 176.288 174.700 -0.188 0.000 1.130 84 T CA 1.764 63.684 62.100 -0.301 0.000 1.193 84 T CB -0.523 67.978 68.868 -0.612 0.000 0.864 84 T HN 0.243 nan 8.240 nan 0.000 0.410 85 L N 1.677 122.784 121.223 -0.193 0.000 2.270 85 L HA -0.138 4.200 4.340 -0.002 0.000 0.217 85 L C 2.493 179.313 176.870 -0.083 0.000 1.107 85 L CA 2.078 56.845 54.840 -0.122 0.000 0.772 85 L CB -0.951 41.041 42.059 -0.112 0.000 0.902 85 L HN 0.462 nan 8.230 nan 0.000 0.439 86 S N -3.065 112.587 115.700 -0.080 0.000 2.414 86 S HA -0.083 4.385 4.470 -0.002 0.000 0.227 86 S C 1.854 176.432 174.600 -0.038 0.000 1.022 86 S CA 0.899 59.068 58.200 -0.051 0.000 0.958 86 S CB -0.604 62.569 63.200 -0.045 0.000 0.797 86 S HN 0.428 nan 8.310 nan 0.000 0.493 87 S N 1.376 117.051 115.700 -0.042 0.000 2.584 87 S HA 0.261 4.730 4.470 -0.002 0.000 0.240 87 S C 0.430 175.016 174.600 -0.023 0.000 0.975 87 S CA 0.349 58.535 58.200 -0.022 0.000 0.949 87 S CB -0.576 62.613 63.200 -0.018 0.000 0.761 87 S HN 0.537 nan 8.310 nan 0.000 0.536 88 I N 2.539 123.088 120.570 -0.034 0.000 2.328 88 I HA 0.218 4.386 4.170 -0.002 0.000 0.287 88 I C 0.083 176.184 176.117 -0.026 0.000 1.012 88 I CA -0.396 60.883 61.300 -0.036 0.000 1.195 88 I CB 1.249 39.221 38.000 -0.046 0.000 1.350 88 I HN 0.088 nan 8.210 nan 0.000 0.464 89 S N 3.316 119.006 115.700 -0.016 0.000 2.638 89 S HA 0.719 5.188 4.470 -0.002 0.000 0.298 89 S C -0.246 174.347 174.600 -0.011 0.000 1.111 89 S CA -0.649 57.548 58.200 -0.005 0.000 1.027 89 S CB 2.348 65.559 63.200 0.019 0.000 1.064 89 S HN 0.609 nan 8.310 nan 0.000 0.525 90 T N -0.886 113.662 114.554 -0.010 0.000 2.910 90 T HA 0.783 5.132 4.350 -0.002 0.000 0.287 90 T C -0.691 174.002 174.700 -0.011 0.000 1.050 90 T CA -0.476 61.614 62.100 -0.017 0.000 1.011 90 T CB 1.574 70.428 68.868 -0.024 0.000 1.195 90 T HN 1.122 nan 8.240 nan 0.000 0.540 91 S N -0.590 115.098 115.700 -0.020 0.000 2.565 91 S HA 0.452 4.921 4.470 -0.002 0.000 0.274 91 S C 0.435 175.015 174.600 -0.034 0.000 1.144 91 S CA 0.120 58.308 58.200 -0.020 0.000 0.849 91 S CB 1.112 64.305 63.200 -0.012 0.000 1.103 91 S HN 1.181 nan 8.310 nan 0.000 0.455 92 T N -0.640 113.892 114.554 -0.037 0.000 3.069 92 T HA 0.315 4.664 4.350 -0.002 0.000 0.252 92 T C -0.039 174.625 174.700 -0.059 0.000 1.053 92 T CA 0.380 62.452 62.100 -0.046 0.000 0.964 92 T CB -0.240 68.604 68.868 -0.040 0.000 1.005 92 T HN 0.471 nan 8.240 nan 0.000 0.532 93 D N 0.513 120.877 120.400 -0.059 0.000 2.375 93 D HA 0.672 5.311 4.640 -0.002 0.000 0.259 93 D C 1.189 177.436 176.300 -0.089 0.000 1.235 93 D CA -0.232 53.718 54.000 -0.083 0.000 0.924 93 D CB 1.016 41.766 40.800 -0.084 0.000 1.143 93 D HN 0.075 nan 8.370 nan 0.000 0.529 94 A N 3.403 126.162 122.820 -0.101 0.000 1.917 94 A HA -0.111 4.208 4.320 -0.002 0.000 0.219 94 A C 2.328 179.844 177.584 -0.113 0.000 1.182 94 A CA 1.974 53.956 52.037 -0.090 0.000 0.633 94 A CB -0.846 18.088 19.000 -0.111 0.000 0.819 94 A HN 0.713 nan 8.150 nan 0.000 0.448 95 A N 0.030 122.710 122.820 -0.233 0.000 2.023 95 A HA -0.233 4.085 4.320 -0.002 0.000 0.223 95 A C 2.291 179.709 177.584 -0.277 0.000 1.180 95 A CA 2.740 54.494 52.037 -0.471 0.000 0.659 95 A CB -0.897 17.691 19.000 -0.687 0.000 0.817 95 A HN 1.256 nan 8.150 nan 0.000 0.466 96 S N -1.546 114.096 115.700 -0.096 0.000 2.540 96 S HA 0.242 4.711 4.470 -0.002 0.000 0.218 96 S C 0.909 175.638 174.600 0.215 0.000 0.977 96 S CA 0.506 58.733 58.200 0.044 0.000 0.918 96 S CB 0.117 63.317 63.200 0.000 0.000 0.806 96 S HN 1.145 nan 8.310 nan 0.000 0.496 97 V N -0.786 119.212 119.914 0.140 0.000 3.276 97 V HA 0.439 4.558 4.120 -0.002 0.000 0.319 97 V C 1.134 177.244 176.094 0.027 0.000 1.427 97 V CA 0.177 62.534 62.300 0.096 0.000 1.102 97 V CB -0.068 31.798 31.823 0.072 0.000 1.020 97 V HN 0.428 nan 8.190 nan 0.000 0.456 98 V N -2.146 117.834 119.914 0.110 0.000 3.643 98 V HA 0.205 4.324 4.120 -0.002 0.000 0.280 98 V C 2.262 178.417 176.094 0.102 0.000 1.351 98 V CA 1.093 63.455 62.300 0.103 0.000 1.073 98 V CB -1.088 30.833 31.823 0.164 0.000 0.863 98 V HN 0.737 nan 8.190 nan 0.000 0.436 99 H N 2.039 121.175 119.070 0.111 0.000 2.524 99 H HA 0.097 4.652 4.556 -0.002 0.000 0.282 99 H C 1.715 177.091 175.328 0.080 0.000 1.016 99 H CA 1.394 57.509 56.048 0.112 0.000 1.270 99 H CB -0.258 29.568 29.762 0.107 0.000 1.394 99 H HN 0.686 nan 8.280 nan 0.000 0.568 100 S N -0.616 114.758 115.700 -0.543 0.000 2.603 100 S HA 0.092 4.560 4.470 -0.002 0.000 0.232 100 S C 0.840 175.285 174.600 -0.258 0.000 1.016 100 S CA -0.224 57.742 58.200 -0.390 0.000 0.976 100 S CB 0.333 63.173 63.200 -0.599 0.000 0.921 100 S HN 0.286 nan 8.310 nan 0.000 0.516 101 T N 1.499 115.983 114.554 -0.117 0.000 2.904 101 T HA 0.258 4.607 4.350 -0.002 0.000 0.290 101 T C 0.258 175.020 174.700 0.103 0.000 1.018 101 T CA -0.191 62.008 62.100 0.165 0.000 1.075 101 T CB 0.755 69.792 68.868 0.282 0.000 0.986 101 T HN 0.103 nan 8.240 nan 0.000 0.523 102 D N 1.380 121.865 120.400 0.142 0.000 2.301 102 D HA 0.171 4.810 4.640 -0.002 0.000 0.206 102 D C 0.078 176.319 176.300 -0.099 0.000 0.979 102 D CA 0.385 54.404 54.000 0.031 0.000 0.874 102 D CB 0.449 41.319 40.800 0.117 0.000 0.968 102 D HN 0.249 nan 8.370 nan 0.000 0.510 103 L N 0.493 121.669 121.223 -0.079 0.000 2.482 103 L HA 0.346 4.685 4.340 -0.002 0.000 0.263 103 L C -1.675 175.155 176.870 -0.066 0.000 0.957 103 L CA -0.703 54.059 54.840 -0.131 0.000 0.836 103 L CB 2.550 44.407 42.059 -0.336 0.000 1.324 103 L HN -0.357 nan 8.230 nan 0.000 0.406 104 V N 5.173 125.092 119.914 0.008 0.000 2.378 104 V HA 0.519 4.637 4.120 -0.002 0.000 0.288 104 V C -0.572 175.494 176.094 -0.046 0.000 1.016 104 V CA -0.652 61.642 62.300 -0.011 0.000 0.840 104 V CB 1.661 33.472 31.823 -0.020 0.000 0.994 104 V HN 0.498 nan 8.190 nan 0.000 0.431 105 V N 4.554 124.433 119.914 -0.059 0.000 2.347 105 V HA 0.416 4.535 4.120 -0.002 0.000 0.280 105 V C 0.157 176.236 176.094 -0.025 0.000 1.021 105 V CA -0.492 61.794 62.300 -0.024 0.000 0.847 105 V CB 1.597 33.405 31.823 -0.025 0.000 0.990 105 V HN 0.864 nan 8.190 nan 0.000 0.444 106 E N 4.404 124.626 120.200 0.038 0.000 2.216 106 E HA 0.696 5.045 4.350 -0.002 0.000 0.279 106 E C -0.508 176.107 176.600 0.026 0.000 0.997 106 E CA -0.554 55.849 56.400 0.004 0.000 0.817 106 E CB 1.922 31.649 29.700 0.045 0.000 1.096 106 E HN 0.737 nan 8.360 nan 0.000 0.393 107 A N 6.286 129.088 122.820 -0.030 0.000 3.399 107 A HA 0.316 4.635 4.320 -0.002 0.000 0.262 107 A C -0.415 177.141 177.584 -0.046 0.000 1.145 107 A CA -0.552 51.477 52.037 -0.013 0.000 0.916 107 A CB -0.666 18.316 19.000 -0.030 0.000 1.360 107 A HN 0.570 nan 8.150 nan 0.000 0.628 108 I N -2.476 118.060 120.570 -0.057 0.000 3.237 108 I HA 0.792 4.961 4.170 -0.002 0.000 0.308 108 I C 0.184 176.265 176.117 -0.060 0.000 1.093 108 I CA -1.460 59.795 61.300 -0.076 0.000 1.001 108 I CB 1.404 39.337 38.000 -0.112 0.000 1.245 108 I HN -0.083 nan 8.210 nan 0.000 0.485 109 V N 1.891 121.761 119.914 -0.073 0.000 2.901 109 V HA -0.189 3.930 4.120 -0.002 0.000 0.290 109 V C 0.764 176.824 176.094 -0.057 0.000 1.326 109 V CA 0.688 62.940 62.300 -0.079 0.000 1.395 109 V CB -0.673 31.099 31.823 -0.085 0.000 0.849 109 V HN 0.819 nan 8.190 nan 0.000 0.504 110 E N 4.965 125.121 120.200 -0.074 0.000 1.858 110 E HA 0.060 4.409 4.350 -0.002 0.000 0.278 110 E C -0.071 176.537 176.600 0.013 0.000 1.172 110 E CA 0.247 56.642 56.400 -0.008 0.000 1.127 110 E CB -0.339 29.353 29.700 -0.014 0.000 1.084 110 E HN 0.611 nan 8.360 nan 0.000 0.455 111 N N 4.207 122.922 118.700 0.025 0.000 2.500 111 N HA 0.041 4.780 4.740 -0.002 0.000 0.291 111 N C 0.209 175.748 175.510 0.049 0.000 1.092 111 N CA -0.442 52.629 53.050 0.035 0.000 0.890 111 N CB 1.106 39.587 38.487 -0.009 0.000 1.466 111 N HN 0.332 nan 8.380 nan 0.000 0.507 112 L N 4.667 125.931 121.223 0.068 0.000 1.990 112 L HA -0.123 4.216 4.340 -0.002 0.000 0.213 112 L C 2.043 178.944 176.870 0.052 0.000 1.072 112 L CA 1.933 56.813 54.840 0.068 0.000 0.755 112 L CB -0.304 41.791 42.059 0.061 0.000 0.889 112 L HN 0.544 nan 8.230 nan 0.000 0.432 113 K N -0.550 119.871 120.400 0.035 0.000 2.020 113 K HA -0.163 4.156 4.320 -0.002 0.000 0.212 113 K C 2.053 178.660 176.600 0.012 0.000 1.050 113 K CA 1.940 58.241 56.287 0.024 0.000 0.929 113 K CB -1.182 31.327 32.500 0.015 0.000 0.714 113 K HN 0.350 nan 8.250 nan 0.000 0.443 114 V N 1.876 121.787 119.914 -0.006 0.000 2.255 114 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 114 V C 2.389 178.444 176.094 -0.066 0.000 1.051 114 V CA 1.897 64.175 62.300 -0.036 0.000 1.018 114 V CB -0.566 31.227 31.823 -0.050 0.000 0.641 114 V HN 0.333 nan 8.190 nan 0.000 0.445 115 K N 0.474 120.840 120.400 -0.056 0.000 2.032 115 K HA -0.175 4.144 4.320 -0.002 0.000 0.209 115 K C 2.467 179.041 176.600 -0.042 0.000 1.048 115 K CA 1.866 58.080 56.287 -0.122 0.000 0.927 115 K CB -0.467 32.056 32.500 0.039 0.000 0.712 115 K HN 0.388 nan 8.250 nan 0.000 0.441 116 S N 1.177 116.930 115.700 0.088 0.000 2.365 116 S HA -0.167 4.302 4.470 -0.002 0.000 0.225 116 S C 1.804 176.467 174.600 0.105 0.000 1.039 116 S CA 1.338 59.623 58.200 0.143 0.000 1.033 116 S CB -0.205 63.051 63.200 0.093 0.000 0.887 116 S HN 0.280 nan 8.310 nan 0.000 0.447 117 E N 0.858 121.081 120.200 0.037 0.000 2.077 117 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 117 E C 2.149 178.754 176.600 0.010 0.000 0.989 117 E CA 0.578 56.996 56.400 0.029 0.000 0.800 117 E CB -0.614 29.088 29.700 0.003 0.000 0.746 117 E HN 0.383 nan 8.360 nan 0.000 0.452 118 L N 0.198 121.367 121.223 -0.090 0.000 1.970 118 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 118 L C 2.317 179.116 176.870 -0.118 0.000 1.071 118 L CA 1.650 56.375 54.840 -0.192 0.000 0.751 118 L CB -0.518 41.290 42.059 -0.417 0.000 0.889 118 L HN -0.036 nan 8.230 nan 0.000 0.432 119 F N 0.216 120.175 119.950 0.015 0.000 2.134 119 F HA -0.211 4.315 4.527 -0.002 0.000 0.299 119 F C 2.591 178.496 175.800 0.174 0.000 1.097 119 F CA 1.744 59.778 58.000 0.057 0.000 1.264 119 F CB -0.921 38.202 39.000 0.205 0.000 1.001 119 F HN 0.110 nan 8.300 nan 0.000 0.479 120 K N 0.169 120.766 120.400 0.329 0.000 2.063 120 K HA -0.238 4.081 4.320 -0.002 0.000 0.208 120 K C 2.402 179.145 176.600 0.239 0.000 1.048 120 K CA 1.606 58.039 56.287 0.243 0.000 0.928 120 K CB -0.059 32.536 32.500 0.159 0.000 0.713 120 K HN 0.105 nan 8.250 nan 0.000 0.442 121 R N 0.400 121.030 120.500 0.216 0.000 2.057 121 R HA -0.019 4.320 4.340 -0.002 0.000 0.229 121 R C 2.314 178.864 176.300 0.417 0.000 1.136 121 R CA 1.222 57.486 56.100 0.273 0.000 0.952 121 R CB -0.263 30.139 30.300 0.171 0.000 0.848 121 R HN 0.164 nan 8.270 nan 0.000 0.430 122 L N 0.934 122.345 121.223 0.313 0.000 2.127 122 L HA -0.212 4.126 4.340 -0.002 0.000 0.211 122 L C 2.031 179.266 176.870 0.608 0.000 1.089 122 L CA 1.478 56.550 54.840 0.387 0.000 0.757 122 L CB -0.576 41.536 42.059 0.089 0.000 0.899 122 L HN 0.350 nan 8.230 nan 0.000 0.434 123 D N 0.359 121.122 120.400 0.605 0.000 2.265 123 D HA -0.196 4.443 4.640 -0.002 0.000 0.208 123 D C 2.047 178.497 176.300 0.251 0.000 0.977 123 D CA 1.307 55.608 54.000 0.501 0.000 0.871 123 D CB 0.164 41.195 40.800 0.385 0.000 0.925 123 D HN 0.219 nan 8.370 nan 0.000 0.485 124 K N -1.411 119.115 120.400 0.209 0.000 2.186 124 K HA 0.005 4.324 4.320 -0.002 0.000 0.202 124 K C 1.466 177.929 176.600 -0.229 0.000 1.052 124 K CA 0.654 56.887 56.287 -0.089 0.000 0.965 124 K CB 0.058 32.383 32.500 -0.293 0.000 0.746 124 K HN 0.213 nan 8.250 nan 0.000 0.457 125 F N 1.065 121.098 119.950 0.138 0.000 2.383 125 F HA 0.252 4.778 4.527 -0.002 0.000 0.287 125 F C 1.258 177.153 175.800 0.158 0.000 1.069 125 F CA -0.558 57.520 58.000 0.131 0.000 1.402 125 F CB -0.692 38.382 39.000 0.125 0.000 1.116 125 F HN -0.195 nan 8.300 nan 0.000 0.549 126 A N 1.230 124.289 122.820 0.399 0.000 2.577 126 A HA 0.401 4.720 4.320 -0.002 0.000 0.233 126 A C 0.700 178.369 177.584 0.141 0.000 1.076 126 A CA 0.015 52.217 52.037 0.274 0.000 0.767 126 A CB -0.486 18.725 19.000 0.351 0.000 1.017 126 A HN 0.357 nan 8.150 nan 0.000 0.511 127 A N 0.467 123.341 122.820 0.089 0.000 2.346 127 A HA 0.374 4.693 4.320 -0.002 0.000 0.252 127 A C 0.999 178.582 177.584 -0.002 0.000 1.089 127 A CA 0.404 52.498 52.037 0.094 0.000 0.797 127 A CB -0.096 19.041 19.000 0.228 0.000 1.047 127 A HN 0.919 nan 8.150 nan 0.000 0.494 128 E N 0.217 120.458 120.200 0.068 0.000 2.058 128 E HA -0.250 4.098 4.350 -0.002 0.000 0.194 128 E C 1.541 178.127 176.600 -0.024 0.000 0.997 128 E CA 1.734 58.143 56.400 0.013 0.000 0.801 128 E CB -0.343 29.386 29.700 0.049 0.000 0.746 128 E HN 0.899 nan 8.360 nan 0.000 0.450 129 H N 0.476 119.514 119.070 -0.053 0.000 2.524 129 H HA 0.061 4.615 4.556 -0.002 0.000 0.282 129 H C 0.280 175.562 175.328 -0.076 0.000 1.016 129 H CA 0.718 56.733 56.048 -0.055 0.000 1.270 129 H CB -0.757 28.986 29.762 -0.031 0.000 1.394 129 H HN -0.168 nan 8.280 nan 0.000 0.568 130 T N 2.970 117.072 114.554 -0.754 0.000 2.902 130 T HA 0.229 4.578 4.350 -0.002 0.000 0.301 130 T C 0.701 175.163 174.700 -0.396 0.000 1.012 130 T CA 0.033 61.791 62.100 -0.570 0.000 1.151 130 T CB 0.700 69.342 68.868 -0.376 0.000 0.946 130 T HN 0.205 nan 8.240 nan 0.000 0.542 131 I N 3.706 124.124 120.570 -0.253 0.000 2.359 131 I HA 0.358 4.527 4.170 -0.002 0.000 0.294 131 I C -0.381 175.718 176.117 -0.031 0.000 0.987 131 I CA -0.753 60.426 61.300 -0.202 0.000 1.225 131 I CB 0.920 38.830 38.000 -0.150 0.000 1.366 131 I HN 0.394 nan 8.210 nan 0.000 0.466 132 F N 4.317 124.031 119.950 -0.394 0.000 2.421 132 F HA 0.707 5.233 4.527 -0.002 0.000 0.337 132 F C 0.423 175.692 175.800 -0.885 0.000 1.105 132 F CA -1.433 56.174 58.000 -0.655 0.000 1.049 132 F CB 1.606 40.011 39.000 -0.991 0.000 1.139 132 F HN 0.397 nan 8.300 nan 0.000 0.479 133 A N 1.911 124.479 122.820 -0.420 0.000 2.427 133 A HA 0.605 4.924 4.320 -0.002 0.000 0.298 133 A C -0.825 176.712 177.584 -0.077 0.000 1.036 133 A CA -0.605 51.261 52.037 -0.285 0.000 0.701 133 A CB 1.760 20.713 19.000 -0.079 0.000 1.250 133 A HN 0.595 nan 8.150 nan 0.000 0.412 134 S N 0.460 116.186 115.700 0.044 0.000 2.549 134 S HA 0.448 4.917 4.470 -0.002 0.000 0.297 134 S C 0.377 175.106 174.600 0.215 0.000 1.115 134 S CA -0.453 57.897 58.200 0.251 0.000 1.059 134 S CB 1.054 64.499 63.200 0.408 0.000 1.046 134 S HN 0.781 nan 8.310 nan 0.000 0.506 135 N N 2.127 120.961 118.700 0.225 0.000 2.251 135 N HA 0.108 4.847 4.740 -0.002 0.000 0.217 135 N C 0.053 175.716 175.510 0.256 0.000 1.124 135 N CA -0.062 53.147 53.050 0.265 0.000 0.843 135 N CB 0.324 38.947 38.487 0.227 0.000 1.024 135 N HN 0.546 nan 8.380 nan 0.000 0.501 136 T N -0.979 113.703 114.554 0.214 0.000 2.934 136 T HA 0.043 4.392 4.350 -0.002 0.000 0.306 136 T C 1.054 175.808 174.700 0.089 0.000 1.042 136 T CA 0.305 62.509 62.100 0.173 0.000 1.145 136 T CB 0.513 69.500 68.868 0.199 0.000 0.982 136 T HN 0.218 nan 8.240 nan 0.000 0.544 137 S N 2.381 118.092 115.700 0.019 0.000 2.441 137 S HA 0.014 4.483 4.470 -0.002 0.000 0.224 137 S C 2.118 176.608 174.600 -0.182 0.000 1.043 137 S CA 0.728 58.831 58.200 -0.162 0.000 0.948 137 S CB 0.129 63.346 63.200 0.029 0.000 0.810 137 S HN 0.913 nan 8.310 nan 0.000 0.504 138 S N 0.111 115.771 115.700 -0.066 0.000 2.526 138 S HA 0.385 4.854 4.470 -0.002 0.000 0.220 138 S C 0.458 175.039 174.600 -0.032 0.000 1.017 138 S CA -0.437 57.693 58.200 -0.117 0.000 0.930 138 S CB -0.183 62.877 63.200 -0.232 0.000 0.856 138 S HN 0.212 nan 8.310 nan 0.000 0.497 139 L N 1.503 122.759 121.223 0.054 0.000 2.469 139 L HA 0.420 4.759 4.340 -0.002 0.000 0.253 139 L C 0.354 177.289 176.870 0.108 0.000 1.143 139 L CA -0.832 54.056 54.840 0.081 0.000 0.804 139 L CB 0.386 42.514 42.059 0.116 0.000 1.214 139 L HN 0.187 nan 8.230 nan 0.000 0.476 140 Q N 0.825 120.680 119.800 0.091 0.000 2.279 140 Q HA 0.202 4.541 4.340 -0.002 0.000 0.256 140 Q C 0.697 176.757 176.000 0.101 0.000 0.937 140 Q CA -0.514 55.348 55.803 0.097 0.000 0.933 140 Q CB 1.782 30.550 28.738 0.050 0.000 1.189 140 Q HN 0.468 nan 8.270 nan 0.000 0.417 141 I N 1.792 122.450 120.570 0.147 0.000 2.700 141 I HA -0.194 3.975 4.170 -0.002 0.000 0.261 141 I C 1.714 177.809 176.117 -0.036 0.000 1.219 141 I CA 1.269 62.640 61.300 0.117 0.000 1.463 141 I CB -0.861 37.236 38.000 0.162 0.000 1.092 141 I HN 0.633 nan 8.210 nan 0.000 0.452 142 T N 0.289 114.829 114.554 -0.023 0.000 2.896 142 T HA -0.057 4.292 4.350 -0.002 0.000 0.263 142 T C 2.181 176.805 174.700 -0.128 0.000 1.050 142 T CA 1.333 63.385 62.100 -0.080 0.000 1.140 142 T CB 0.088 68.938 68.868 -0.030 0.000 0.877 142 T HN 0.275 nan 8.240 nan 0.000 0.457 143 S N 1.622 117.276 115.700 -0.077 0.000 2.348 143 S HA 0.003 4.471 4.470 -0.002 0.000 0.221 143 S C 2.055 176.577 174.600 -0.129 0.000 1.033 143 S CA 0.986 59.145 58.200 -0.067 0.000 1.010 143 S CB -0.549 62.645 63.200 -0.011 0.000 0.891 143 S HN 0.352 nan 8.310 nan 0.000 0.442 144 L N 1.302 122.430 121.223 -0.157 0.000 1.990 144 L HA -0.208 4.131 4.340 -0.002 0.000 0.213 144 L C 2.859 179.249 176.870 -0.799 0.000 1.072 144 L CA 1.426 56.110 54.840 -0.259 0.000 0.755 144 L CB -0.909 41.082 42.059 -0.113 0.000 0.889 144 L HN 0.338 nan 8.230 nan 0.000 0.432 145 A N 0.101 122.206 122.820 -1.192 0.000 1.908 145 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 145 A C 1.933 179.215 177.584 -0.504 0.000 1.181 145 A CA 1.908 53.161 52.037 -1.308 0.000 0.627 145 A CB -0.605 17.944 19.000 -0.752 0.000 0.818 145 A HN 0.471 nan 8.150 nan 0.000 0.445 146 N N 0.058 118.579 118.700 -0.298 0.000 2.571 146 N HA 0.068 4.806 4.740 -0.002 0.000 0.189 146 N C 1.051 176.514 175.510 -0.078 0.000 1.154 146 N CA 0.875 53.842 53.050 -0.139 0.000 0.907 146 N CB -0.140 38.293 38.487 -0.091 0.000 0.977 146 N HN 0.480 nan 8.380 nan 0.000 0.449 147 A N 0.204 122.975 122.820 -0.081 0.000 2.370 147 A HA 0.160 4.479 4.320 -0.002 0.000 0.238 147 A C 0.820 178.457 177.584 0.088 0.000 1.289 147 A CA 0.011 52.064 52.037 0.026 0.000 0.885 147 A CB -0.153 18.894 19.000 0.079 0.000 0.961 147 A HN 0.256 nan 8.150 nan 0.000 0.499 148 T N -5.087 109.498 114.554 0.051 0.000 2.816 148 T HA 0.450 4.799 4.350 -0.002 0.000 0.299 148 T C 0.178 174.906 174.700 0.048 0.000 1.230 148 T CA 0.336 62.507 62.100 0.117 0.000 1.007 148 T CB 1.236 70.246 68.868 0.236 0.000 1.289 148 T HN 0.340 nan 8.240 nan 0.000 0.508 149 T N -1.821 112.761 114.554 0.047 0.000 3.215 149 T HA 0.314 4.663 4.350 -0.002 0.000 0.271 149 T C 0.875 175.573 174.700 -0.003 0.000 1.012 149 T CA -0.531 61.577 62.100 0.013 0.000 0.899 149 T CB -0.228 68.646 68.868 0.009 0.000 1.089 149 T HN 0.706 nan 8.240 nan 0.000 0.552 150 R N 0.408 120.911 120.500 0.004 0.000 2.543 150 R HA 0.204 4.543 4.340 -0.002 0.000 0.323 150 R C 1.126 177.434 176.300 0.013 0.000 1.002 150 R CA -0.046 56.032 56.100 -0.038 0.000 1.106 150 R CB 0.042 30.254 30.300 -0.147 0.000 1.280 150 R HN 0.231 nan 8.270 nan 0.000 0.549 151 Q N 1.115 120.929 119.800 0.022 0.000 2.250 151 Q HA -0.269 4.070 4.340 -0.002 0.000 0.215 151 Q C 1.395 177.424 176.000 0.048 0.000 1.002 151 Q CA 2.527 58.346 55.803 0.026 0.000 0.910 151 Q CB -0.188 28.535 28.738 -0.026 0.000 0.939 151 Q HN 0.545 nan 8.270 nan 0.000 0.416 152 D N -0.185 120.225 120.400 0.016 0.000 2.264 152 D HA -0.185 4.454 4.640 -0.002 0.000 0.208 152 D C 0.648 176.953 176.300 0.009 0.000 0.966 152 D CA 0.906 54.912 54.000 0.010 0.000 0.864 152 D CB -0.077 40.719 40.800 -0.006 0.000 0.933 152 D HN 0.238 nan 8.370 nan 0.000 0.499 153 R N -0.824 119.674 120.500 -0.005 0.000 2.767 153 R HA 0.283 4.622 4.340 -0.002 0.000 0.377 153 R C -1.074 175.204 176.300 -0.037 0.000 1.151 153 R CA -0.449 55.619 56.100 -0.054 0.000 1.046 153 R CB 0.141 30.354 30.300 -0.145 0.000 1.404 153 R HN 0.003 nan 8.270 nan 0.000 0.580 154 F N 0.354 120.254 119.950 -0.082 0.000 2.556 154 F HA 0.743 5.269 4.527 -0.002 0.000 0.314 154 F C -0.887 174.882 175.800 -0.051 0.000 1.106 154 F CA -0.966 56.995 58.000 -0.066 0.000 0.911 154 F CB 1.706 40.653 39.000 -0.087 0.000 1.190 154 F HN 0.079 nan 8.300 nan 0.000 0.448 155 A N 2.503 125.395 122.820 0.120 0.000 2.557 155 A HA 0.797 5.116 4.320 -0.002 0.000 0.292 155 A C -1.232 176.404 177.584 0.086 0.000 1.139 155 A CA -0.389 51.730 52.037 0.137 0.000 0.665 155 A CB 0.845 19.868 19.000 0.038 0.000 1.285 155 A HN 1.202 nan 8.150 nan 0.000 0.433 156 G N -0.641 108.183 108.800 0.040 0.000 2.372 156 G HA2 0.586 4.545 3.960 -0.002 0.000 0.323 156 G HA3 0.586 4.545 3.960 -0.002 0.000 0.323 156 G C -1.514 173.361 174.900 -0.041 0.000 1.152 156 G CA -0.283 44.817 45.100 -0.000 0.000 0.906 156 G HN 0.852 nan 8.290 nan 0.000 0.460 157 L N 2.898 124.149 121.223 0.047 0.000 2.384 157 L HA 0.349 4.688 4.340 -0.002 0.000 0.261 157 L C -0.165 176.797 176.870 0.154 0.000 1.024 157 L CA -0.746 54.136 54.840 0.071 0.000 0.899 157 L CB 0.595 42.789 42.059 0.226 0.000 1.243 157 L HN 0.693 nan 8.230 nan 0.000 0.449 158 H N 4.255 123.237 119.070 -0.146 0.000 2.640 158 H HA 0.309 4.863 4.556 -0.002 0.000 0.297 158 H C -0.858 174.312 175.328 -0.264 0.000 1.073 158 H CA -0.493 55.480 56.048 -0.124 0.000 1.305 158 H CB 0.580 30.232 29.762 -0.183 0.000 1.404 158 H HN 0.388 nan 8.280 nan 0.000 0.459 159 F N 3.872 123.597 119.950 -0.376 0.000 2.410 159 F HA 0.348 4.873 4.527 -0.002 0.000 0.324 159 F C -0.326 174.993 175.800 -0.802 0.000 1.093 159 F CA -0.478 57.312 58.000 -0.350 0.000 1.028 159 F CB 0.758 39.695 39.000 -0.105 0.000 1.309 159 F HN 0.392 nan 8.300 nan 0.000 0.499 160 F N 0.124 120.102 119.950 0.046 0.000 2.551 160 F HA 0.323 4.849 4.527 -0.002 0.000 0.316 160 F C -0.184 175.656 175.800 0.067 0.000 1.089 160 F CA -1.101 56.898 58.000 -0.002 0.000 0.915 160 F CB 1.509 40.489 39.000 -0.033 0.000 1.186 160 F HN 0.286 nan 8.300 nan 0.000 0.456 161 N N 3.643 122.467 118.700 0.208 0.000 2.499 161 N HA 0.379 5.118 4.740 -0.002 0.000 0.281 161 N C -2.724 172.896 175.510 0.182 0.000 1.098 161 N CA -1.552 51.586 53.050 0.148 0.000 0.979 161 N CB 0.875 39.409 38.487 0.080 0.000 1.121 161 N HN 0.235 nan 8.380 nan 0.000 0.466 162 P HA 0.067 nan 4.420 nan 0.000 0.282 162 P C 0.700 178.070 177.300 0.117 0.000 1.262 162 P CA -0.414 62.748 63.100 0.104 0.000 0.773 162 P CB 1.363 33.120 31.700 0.094 0.000 0.879 163 V N 5.311 125.284 119.914 0.098 0.000 2.278 163 V HA -0.210 3.909 4.120 -0.002 0.000 0.251 163 V C -0.499 175.667 176.094 0.119 0.000 1.062 163 V CA 2.347 64.722 62.300 0.126 0.000 1.038 163 V CB -2.440 29.402 31.823 0.032 0.000 0.646 163 V HN 0.547 nan 8.190 nan 0.000 0.447 164 P HA -0.135 nan 4.420 nan 0.000 0.217 164 P C 1.773 179.123 177.300 0.083 0.000 1.148 164 P CA 1.440 64.590 63.100 0.083 0.000 0.828 164 P CB -0.008 31.737 31.700 0.075 0.000 0.783 165 L N -2.897 118.376 121.223 0.085 0.000 2.253 165 L HA 0.081 4.420 4.340 -0.002 0.000 0.205 165 L C 0.979 177.890 176.870 0.068 0.000 1.078 165 L CA 0.252 55.134 54.840 0.070 0.000 0.805 165 L CB -0.432 41.667 42.059 0.067 0.000 0.963 165 L HN -0.039 nan 8.230 nan 0.000 0.459 166 M N 1.205 120.864 119.600 0.099 0.000 2.251 166 M HA 0.034 4.513 4.480 -0.002 0.000 0.346 166 M C 0.839 177.188 176.300 0.082 0.000 1.499 166 M CA 0.432 55.786 55.300 0.090 0.000 1.128 166 M CB 0.549 33.250 32.600 0.169 0.000 1.809 166 M HN -0.025 nan 8.290 nan 0.000 0.464 167 K N 1.664 122.082 120.400 0.029 0.000 2.432 167 K HA 0.119 4.438 4.320 -0.002 0.000 0.196 167 K C 0.386 176.994 176.600 0.014 0.000 1.038 167 K CA 0.208 56.511 56.287 0.027 0.000 0.986 167 K CB -0.147 32.362 32.500 0.015 0.000 0.782 167 K HN 0.483 nan 8.250 nan 0.000 0.485 168 L N 0.389 121.601 121.223 -0.018 0.000 2.357 168 L HA 0.362 4.701 4.340 -0.002 0.000 0.273 168 L C -0.687 176.211 176.870 0.045 0.000 1.080 168 L CA -0.437 54.375 54.840 -0.048 0.000 0.803 168 L CB 1.553 43.477 42.059 -0.225 0.000 1.174 168 L HN -0.232 nan 8.230 nan 0.000 0.443 169 V N 4.014 123.914 119.914 -0.025 0.000 2.817 169 V HA 0.427 4.545 4.120 -0.002 0.000 0.303 169 V C -1.223 174.830 176.094 -0.069 0.000 1.151 169 V CA -0.536 61.661 62.300 -0.172 0.000 0.929 169 V CB 2.311 33.839 31.823 -0.492 0.000 1.030 169 V HN 0.898 nan 8.190 nan 0.000 0.427 170 E N 4.635 124.813 120.200 -0.038 0.000 2.134 170 E HA 0.479 4.828 4.350 -0.002 0.000 0.278 170 E C -1.062 175.465 176.600 -0.121 0.000 0.959 170 E CA -0.620 55.769 56.400 -0.018 0.000 0.783 170 E CB 2.351 32.103 29.700 0.087 0.000 1.095 170 E HN 0.425 nan 8.360 nan 0.000 0.399 171 V N 4.420 124.279 119.914 -0.092 0.000 2.320 171 V HA 0.080 4.199 4.120 -0.002 0.000 0.265 171 V C -0.041 175.987 176.094 -0.109 0.000 1.048 171 V CA -0.636 61.613 62.300 -0.085 0.000 0.865 171 V CB 0.822 32.626 31.823 -0.031 0.000 1.043 171 V HN 0.450 nan 8.190 nan 0.000 0.474 172 V N 6.545 126.344 119.914 -0.191 0.000 2.408 172 V HA 0.312 4.431 4.120 -0.002 0.000 0.267 172 V C 0.388 176.446 176.094 -0.060 0.000 1.047 172 V CA -0.539 61.636 62.300 -0.209 0.000 0.937 172 V CB 0.741 32.300 31.823 -0.441 0.000 0.999 172 V HN 0.954 nan 8.190 nan 0.000 0.472 173 K N 3.042 123.434 120.400 -0.013 0.000 2.203 173 K HA 0.765 5.084 4.320 -0.002 0.000 0.251 173 K C -0.128 176.495 176.600 0.038 0.000 0.944 173 K CA -0.548 55.752 56.287 0.022 0.000 0.829 173 K CB 2.049 34.561 32.500 0.019 0.000 1.125 173 K HN 0.633 nan 8.250 nan 0.000 0.430 174 T N -1.444 113.136 114.554 0.044 0.000 2.923 174 T HA 0.328 4.677 4.350 -0.002 0.000 0.281 174 T C -1.973 172.741 174.700 0.023 0.000 0.995 174 T CA -2.039 60.081 62.100 0.034 0.000 0.985 174 T CB 1.295 70.175 68.868 0.019 0.000 1.114 174 T HN 0.381 nan 8.240 nan 0.000 0.548 175 P HA 0.087 nan 4.420 nan 0.000 0.225 175 P C 1.172 178.477 177.300 0.008 0.000 1.148 175 P CA 0.989 64.096 63.100 0.010 0.000 0.779 175 P CB -0.094 31.610 31.700 0.005 0.000 0.780 176 M N -2.717 116.887 119.600 0.007 0.000 2.509 176 M HA 0.047 4.525 4.480 -0.002 0.000 0.250 176 M C 0.312 176.621 176.300 0.015 0.000 1.132 176 M CA 0.561 55.864 55.300 0.005 0.000 1.080 176 M CB -0.418 32.179 32.600 -0.006 0.000 1.408 176 M HN -0.255 nan 8.290 nan 0.000 0.484 177 T N 2.086 116.655 114.554 0.026 0.000 2.853 177 T HA 0.145 4.494 4.350 -0.002 0.000 0.298 177 T C 0.555 175.267 174.700 0.019 0.000 0.978 177 T CA -0.308 61.811 62.100 0.032 0.000 1.152 177 T CB 0.377 69.269 68.868 0.041 0.000 0.914 177 T HN 0.385 nan 8.240 nan 0.000 0.539 178 S N 2.874 118.582 115.700 0.014 0.000 2.592 178 S HA 0.136 4.605 4.470 -0.002 0.000 0.271 178 S C 1.290 175.897 174.600 0.011 0.000 1.326 178 S CA -0.729 57.477 58.200 0.010 0.000 1.024 178 S CB 1.158 64.361 63.200 0.005 0.000 0.921 178 S HN 0.617 nan 8.310 nan 0.000 0.527 179 Q N 1.553 121.360 119.800 0.011 0.000 2.226 179 Q HA -0.109 4.230 4.340 -0.002 0.000 0.204 179 Q C 1.972 177.981 176.000 0.015 0.000 0.975 179 Q CA 1.940 57.751 55.803 0.013 0.000 0.866 179 Q CB -0.334 28.411 28.738 0.012 0.000 0.915 179 Q HN 0.882 nan 8.270 nan 0.000 0.440 180 K N -1.142 119.266 120.400 0.013 0.000 2.057 180 K HA -0.121 4.197 4.320 -0.002 0.000 0.207 180 K C 1.736 178.345 176.600 0.015 0.000 1.049 180 K CA 1.740 58.036 56.287 0.014 0.000 0.931 180 K CB -0.159 32.348 32.500 0.012 0.000 0.714 180 K HN 0.248 nan 8.250 nan 0.000 0.440 181 T N 2.299 116.858 114.554 0.008 0.000 2.708 181 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 181 T C 1.869 176.577 174.700 0.013 0.000 1.037 181 T CA 1.445 63.546 62.100 0.002 0.000 1.146 181 T CB -0.217 68.647 68.868 -0.007 0.000 0.865 181 T HN 0.139 nan 8.240 nan 0.000 0.435 182 L N 0.874 122.108 121.223 0.018 0.000 1.956 182 L HA -0.187 4.152 4.340 -0.002 0.000 0.216 182 L C 2.807 179.699 176.870 0.036 0.000 1.073 182 L CA 1.782 56.637 54.840 0.025 0.000 0.762 182 L CB -0.803 41.269 42.059 0.022 0.000 0.889 182 L HN 0.340 nan 8.230 nan 0.000 0.433 183 E N -0.327 119.893 120.200 0.033 0.000 2.108 183 E HA -0.297 4.051 4.350 -0.002 0.000 0.203 183 E C 2.302 178.936 176.600 0.058 0.000 1.022 183 E CA 1.748 58.172 56.400 0.040 0.000 0.823 183 E CB -0.254 29.466 29.700 0.032 0.000 0.744 183 E HN 0.352 nan 8.360 nan 0.000 0.456 184 S N 0.473 116.206 115.700 0.055 0.000 2.359 184 S HA -0.141 4.328 4.470 -0.002 0.000 0.224 184 S C 1.977 176.645 174.600 0.113 0.000 1.035 184 S CA 0.965 59.208 58.200 0.071 0.000 1.018 184 S CB -0.142 63.083 63.200 0.042 0.000 0.876 184 S HN 0.183 nan 8.310 nan 0.000 0.448 185 L N 0.698 121.979 121.223 0.096 0.000 2.156 185 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 185 L C 2.372 179.347 176.870 0.175 0.000 1.095 185 L CA 0.608 55.540 54.840 0.155 0.000 0.770 185 L CB -0.374 41.739 42.059 0.090 0.000 0.914 185 L HN 0.233 nan 8.230 nan 0.000 0.439 186 V N -0.390 119.586 119.914 0.104 0.000 2.379 186 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 186 V C 2.074 178.212 176.094 0.073 0.000 1.044 186 V CA 1.605 63.947 62.300 0.070 0.000 1.036 186 V CB -0.372 31.478 31.823 0.045 0.000 0.664 186 V HN 0.417 nan 8.190 nan 0.000 0.453 187 D N -0.123 120.337 120.400 0.100 0.000 2.078 187 D HA -0.200 4.439 4.640 -0.002 0.000 0.193 187 D C 1.945 178.330 176.300 0.142 0.000 0.990 187 D CA 1.551 55.611 54.000 0.101 0.000 0.827 187 D CB -0.475 40.392 40.800 0.112 0.000 0.975 187 D HN 0.390 nan 8.370 nan 0.000 0.451 188 F N 2.344 122.330 119.950 0.059 0.000 2.063 188 F HA -0.326 4.200 4.527 -0.002 0.000 0.298 188 F C 2.426 178.261 175.800 0.059 0.000 1.105 188 F CA 1.872 59.915 58.000 0.072 0.000 1.215 188 F CB -0.608 38.417 39.000 0.041 0.000 0.972 188 F HN -0.152 nan 8.300 nan 0.000 0.483 189 S N 0.407 116.025 115.700 -0.137 0.000 2.359 189 S HA -0.268 4.201 4.470 -0.002 0.000 0.223 189 S C 1.918 176.405 174.600 -0.189 0.000 1.039 189 S CA 1.850 59.903 58.200 -0.246 0.000 1.042 189 S CB -0.439 62.710 63.200 -0.086 0.000 0.915 189 S HN 0.450 nan 8.310 nan 0.000 0.439 190 K N 0.526 120.873 120.400 -0.088 0.000 2.032 190 K HA -0.083 4.235 4.320 -0.002 0.000 0.209 190 K C 2.349 178.917 176.600 -0.053 0.000 1.048 190 K CA 1.676 57.924 56.287 -0.064 0.000 0.927 190 K CB -0.648 31.825 32.500 -0.045 0.000 0.712 190 K HN 0.292 nan 8.250 nan 0.000 0.441 191 T N 2.091 116.629 114.554 -0.028 0.000 2.778 191 T HA -0.136 4.213 4.350 -0.002 0.000 0.269 191 T C 1.640 176.350 174.700 0.017 0.000 1.050 191 T CA 1.047 63.169 62.100 0.037 0.000 1.137 191 T CB -0.154 68.814 68.868 0.166 0.000 0.860 191 T HN 0.154 nan 8.240 nan 0.000 0.468 192 L N 0.364 121.505 121.223 -0.137 0.000 2.551 192 L HA 0.132 4.471 4.340 -0.002 0.000 0.228 192 L C 1.855 178.706 176.870 -0.032 0.000 1.153 192 L CA 0.481 55.243 54.840 -0.131 0.000 0.851 192 L CB -0.683 41.202 42.059 -0.290 0.000 0.959 192 L HN 0.521 nan 8.230 nan 0.000 0.451 193 G N 0.192 108.975 108.800 -0.028 0.000 2.160 193 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.244 193 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.244 193 G C 0.092 174.990 174.900 -0.002 0.000 1.022 193 G CA -0.016 45.080 45.100 -0.007 0.000 0.741 193 G HN 0.210 nan 8.290 nan 0.000 0.508 194 K N -0.372 120.016 120.400 -0.020 0.000 2.238 194 K HA 0.561 4.880 4.320 -0.002 0.000 0.239 194 K C -0.615 176.006 176.600 0.035 0.000 0.987 194 K CA -0.874 55.415 56.287 0.003 0.000 0.857 194 K CB 1.683 34.163 32.500 -0.034 0.000 1.154 194 K HN 0.439 nan 8.250 nan 0.000 0.439 195 H N 2.495 121.527 119.070 -0.063 0.000 2.587 195 H HA 0.290 4.845 4.556 -0.002 0.000 0.325 195 H C -2.251 173.037 175.328 -0.066 0.000 1.012 195 H CA -2.044 53.969 56.048 -0.058 0.000 1.213 195 H CB 1.609 31.342 29.762 -0.049 0.000 1.431 195 H HN 0.190 nan 8.280 nan 0.000 0.492 196 P HA 0.025 nan 4.420 nan 0.000 0.280 196 P C -0.846 176.526 177.300 0.120 0.000 1.244 196 P CA -0.329 62.853 63.100 0.137 0.000 0.784 196 P CB 1.894 33.640 31.700 0.076 0.000 0.913 197 V N -0.042 119.878 119.914 0.009 0.000 2.531 197 V HA 0.479 4.597 4.120 -0.002 0.000 0.301 197 V C 0.092 176.189 176.094 0.005 0.000 1.034 197 V CA -0.915 61.379 62.300 -0.010 0.000 0.865 197 V CB 1.336 33.124 31.823 -0.058 0.000 0.995 197 V HN 0.563 nan 8.190 nan 0.000 0.424 198 S N 3.737 119.446 115.700 0.014 0.000 2.531 198 S HA 0.527 4.995 4.470 -0.002 0.000 0.279 198 S C -0.236 174.373 174.600 0.015 0.000 1.305 198 S CA -0.050 58.157 58.200 0.011 0.000 1.058 198 S CB 0.177 63.387 63.200 0.017 0.000 0.899 198 S HN 1.310 nan 8.310 nan 0.000 0.493 199 C N 5.319 124.622 119.300 0.006 0.000 2.898 199 C HA 0.617 5.076 4.460 -0.002 0.000 0.304 199 C C -0.542 174.472 174.990 0.040 0.000 1.237 199 C CA -0.892 58.147 59.018 0.035 0.000 1.529 199 C CB 1.312 29.083 27.740 0.051 0.000 2.021 199 C HN 1.016 nan 8.230 nan 0.000 0.474 200 K N 1.571 122.019 120.400 0.080 0.000 2.090 200 K HA 0.246 4.565 4.320 -0.002 0.000 0.250 200 K C -0.616 176.075 176.600 0.151 0.000 1.004 200 K CA -0.286 56.051 56.287 0.084 0.000 0.919 200 K CB 0.622 33.162 32.500 0.067 0.000 1.045 200 K HN 0.651 nan 8.250 nan 0.000 0.471 201 D N 2.195 122.674 120.400 0.132 0.000 2.498 201 D HA 0.006 4.645 4.640 -0.002 0.000 0.229 201 D C -0.905 175.491 176.300 0.160 0.000 1.188 201 D CA 0.172 54.288 54.000 0.193 0.000 1.028 201 D CB -0.289 40.586 40.800 0.124 0.000 1.087 201 D HN 0.482 nan 8.370 nan 0.000 0.510 202 T N 0.460 115.134 114.554 0.201 0.000 2.906 202 T HA 0.602 4.951 4.350 -0.002 0.000 0.295 202 T C -2.859 171.834 174.700 -0.013 0.000 1.061 202 T CA -1.974 60.168 62.100 0.070 0.000 1.000 202 T CB 2.151 71.047 68.868 0.047 0.000 1.103 202 T HN -0.001 nan 8.240 nan 0.000 0.486 203 P HA 0.274 nan 4.420 nan 0.000 0.263 203 P C 1.079 178.200 177.300 -0.298 0.000 1.195 203 P CA 0.979 63.975 63.100 -0.173 0.000 0.762 203 P CB 0.466 31.988 31.700 -0.296 0.000 0.799 204 G N 2.718 111.399 108.800 -0.198 0.000 2.253 204 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.251 204 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.251 204 G C 0.438 175.285 174.900 -0.089 0.000 0.998 204 G CA 0.199 45.270 45.100 -0.049 0.000 0.621 204 G HN 0.405 nan 8.290 nan 0.000 0.524 205 F N -1.552 118.468 119.950 0.117 0.000 2.208 205 F HA -0.309 4.217 4.527 -0.002 0.000 0.342 205 F C 2.239 178.099 175.800 0.099 0.000 1.315 205 F CA 1.792 59.859 58.000 0.112 0.000 1.018 205 F CB -1.800 37.303 39.000 0.171 0.000 3.928 205 F HN 0.254 nan 8.300 nan 0.000 0.148 206 I N -2.007 118.789 120.570 0.377 0.000 3.534 206 I HA -0.001 4.168 4.170 -0.002 0.000 0.251 206 I C 1.816 178.043 176.117 0.183 0.000 1.136 206 I CA 0.649 62.070 61.300 0.202 0.000 1.475 206 I CB -0.596 37.490 38.000 0.143 0.000 1.526 206 I HN 0.267 nan 8.210 nan 0.000 0.454 207 V N 2.023 122.085 119.914 0.248 0.000 2.215 207 V HA -0.324 3.795 4.120 -0.002 0.000 0.246 207 V C 2.197 178.428 176.094 0.228 0.000 1.047 207 V CA 2.365 64.778 62.300 0.187 0.000 0.999 207 V CB -1.079 30.857 31.823 0.189 0.000 0.635 207 V HN 0.433 nan 8.190 nan 0.000 0.450 208 N N -0.007 118.914 118.700 0.367 0.000 2.132 208 N HA -0.244 4.495 4.740 -0.002 0.000 0.191 208 N C 1.963 177.681 175.510 0.347 0.000 1.015 208 N CA 1.907 55.192 53.050 0.391 0.000 0.864 208 N CB -0.549 38.223 38.487 0.475 0.000 1.006 208 N HN 0.406 nan 8.380 nan 0.000 0.430 209 R N 0.911 121.508 120.500 0.162 0.000 2.120 209 R HA 0.061 4.400 4.340 -0.002 0.000 0.234 209 R C 1.809 178.090 176.300 -0.032 0.000 1.123 209 R CA 1.006 57.053 56.100 -0.088 0.000 0.975 209 R CB -0.216 30.005 30.300 -0.131 0.000 0.866 209 R HN 0.253 nan 8.270 nan 0.000 0.446 210 L N -0.702 120.542 121.223 0.035 0.000 2.556 210 L HA 0.172 4.511 4.340 -0.002 0.000 0.226 210 L C 1.646 178.548 176.870 0.054 0.000 1.089 210 L CA -0.100 54.751 54.840 0.018 0.000 0.864 210 L CB -0.028 42.028 42.059 -0.006 0.000 1.067 210 L HN 0.166 nan 8.230 nan 0.000 0.477 211 L N -1.013 120.273 121.223 0.105 0.000 2.189 211 L HA 0.053 4.392 4.340 -0.002 0.000 0.199 211 L C 2.230 179.248 176.870 0.247 0.000 1.074 211 L CA 1.308 56.235 54.840 0.144 0.000 0.783 211 L CB -0.090 42.041 42.059 0.120 0.000 0.955 211 L HN -0.133 nan 8.230 nan 0.000 0.460 212 V N 0.844 120.907 119.914 0.249 0.000 2.295 212 V HA -0.150 3.969 4.120 -0.002 0.000 0.246 212 V C -0.160 176.027 176.094 0.155 0.000 1.049 212 V CA 2.209 64.652 62.300 0.238 0.000 1.024 212 V CB -1.843 30.198 31.823 0.363 0.000 0.648 212 V HN 0.329 nan 8.190 nan 0.000 0.447 213 P HA -0.224 nan 4.420 nan 0.000 0.216 213 P C 1.618 178.920 177.300 0.003 0.000 1.150 213 P CA 1.659 64.736 63.100 -0.040 0.000 0.843 213 P CB -0.148 31.466 31.700 -0.144 0.000 0.787 214 Y N 0.358 120.635 120.300 -0.037 0.000 2.145 214 Y HA -0.175 4.374 4.550 -0.001 0.000 0.286 214 Y C 1.934 177.802 175.900 -0.053 0.000 1.145 214 Y CA 1.430 59.513 58.100 -0.029 0.000 1.148 214 Y CB -1.185 37.276 38.460 0.003 0.000 0.981 214 Y HN -0.202 nan 8.280 nan 0.000 0.507 215 L N -0.244 120.796 121.223 -0.304 0.000 2.042 215 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 215 L C 2.388 179.010 176.870 -0.412 0.000 1.076 215 L CA 0.908 55.450 54.840 -0.497 0.000 0.749 215 L CB -0.627 41.314 42.059 -0.196 0.000 0.893 215 L HN 0.303 nan 8.230 nan 0.000 0.432 216 I N -0.317 120.128 120.570 -0.208 0.000 2.142 216 I HA -0.228 3.941 4.170 -0.002 0.000 0.240 216 I C 2.606 178.638 176.117 -0.142 0.000 1.078 216 I CA 1.327 62.547 61.300 -0.135 0.000 1.343 216 I CB -1.226 36.736 38.000 -0.063 0.000 1.046 216 I HN 0.308 nan 8.210 nan 0.000 0.405 217 E N 0.948 121.061 120.200 -0.146 0.000 2.169 217 E HA -0.243 4.105 4.350 -0.002 0.000 0.202 217 E C 2.218 178.754 176.600 -0.106 0.000 1.016 217 E CA 1.666 58.006 56.400 -0.100 0.000 0.817 217 E CB -0.202 29.454 29.700 -0.074 0.000 0.736 217 E HN 0.524 nan 8.360 nan 0.000 0.462 218 A N 0.545 123.207 122.820 -0.264 0.000 1.968 218 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 218 A C 2.552 180.152 177.584 0.028 0.000 1.169 218 A CA 1.026 52.930 52.037 -0.222 0.000 0.638 218 A CB -0.238 18.411 19.000 -0.584 0.000 0.812 218 A HN 0.132 nan 8.150 nan 0.000 0.446 219 V N -0.041 119.837 119.914 -0.060 0.000 2.346 219 V HA -0.203 3.916 4.120 -0.002 0.000 0.244 219 V C 2.549 178.813 176.094 0.283 0.000 1.037 219 V CA 1.908 64.353 62.300 0.242 0.000 1.029 219 V CB -0.807 31.097 31.823 0.134 0.000 0.663 219 V HN 0.510 nan 8.190 nan 0.000 0.454 220 R N -0.034 120.544 120.500 0.130 0.000 2.083 220 R HA -0.168 4.171 4.340 -0.002 0.000 0.237 220 R C 2.360 178.726 176.300 0.110 0.000 1.137 220 R CA 1.806 57.966 56.100 0.100 0.000 0.951 220 R CB -0.638 29.687 30.300 0.041 0.000 0.851 220 R HN 0.433 nan 8.270 nan 0.000 0.434 221 L N 0.258 121.552 121.223 0.118 0.000 2.191 221 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 221 L C 2.262 179.229 176.870 0.162 0.000 1.103 221 L CA 1.274 56.183 54.840 0.115 0.000 0.769 221 L CB -0.208 41.916 42.059 0.107 0.000 0.908 221 L HN 0.179 nan 8.230 nan 0.000 0.438 222 Y N 0.637 121.006 120.300 0.114 0.000 2.286 222 Y HA -0.145 4.404 4.550 -0.001 0.000 0.293 222 Y C 2.301 178.227 175.900 0.044 0.000 1.124 222 Y CA 1.572 59.709 58.100 0.061 0.000 1.178 222 Y CB -0.123 38.372 38.460 0.057 0.000 1.010 222 Y HN 0.277 nan 8.280 nan 0.000 0.536 223 E N 0.170 120.356 120.200 -0.024 0.000 2.110 223 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 223 E C 1.990 178.512 176.600 -0.131 0.000 0.988 223 E CA 1.140 57.466 56.400 -0.123 0.000 0.804 223 E CB -0.186 29.533 29.700 0.032 0.000 0.745 223 E HN 0.489 nan 8.360 nan 0.000 0.458 224 R N -0.290 120.172 120.500 -0.064 0.000 2.339 224 R HA 0.004 4.343 4.340 -0.002 0.000 0.199 224 R C 1.328 177.583 176.300 -0.075 0.000 1.018 224 R CA 0.522 56.591 56.100 -0.051 0.000 1.036 224 R CB 0.072 30.364 30.300 -0.014 0.000 0.899 224 R HN 0.287 nan 8.270 nan 0.000 0.473 225 G N 1.355 110.077 108.800 -0.130 0.000 2.162 225 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.260 225 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.260 225 G C 0.171 175.037 174.900 -0.057 0.000 0.976 225 G CA 0.681 45.706 45.100 -0.125 0.000 0.655 225 G HN 0.412 nan 8.290 nan 0.000 0.533 226 D N 0.384 120.769 120.400 -0.025 0.000 2.264 226 D HA 0.442 5.080 4.640 -0.002 0.000 0.208 226 D C 1.362 177.672 176.300 0.017 0.000 0.966 226 D CA 1.848 55.848 54.000 0.001 0.000 0.864 226 D CB 0.129 40.938 40.800 0.015 0.000 0.933 226 D HN 1.267 nan 8.370 nan 0.000 0.499 227 A N -0.590 122.250 122.820 0.032 0.000 2.586 227 A HA 0.589 4.908 4.320 -0.002 0.000 0.290 227 A C -0.710 176.930 177.584 0.095 0.000 1.086 227 A CA -0.733 51.337 52.037 0.054 0.000 0.665 227 A CB 0.835 19.876 19.000 0.068 0.000 1.279 227 A HN 0.041 nan 8.150 nan 0.000 0.423 228 S N 0.106 115.856 115.700 0.082 0.000 2.672 228 S HA 0.454 4.923 4.470 -0.002 0.000 0.276 228 S C 0.762 175.345 174.600 -0.028 0.000 1.207 228 S CA -0.155 58.107 58.200 0.102 0.000 1.002 228 S CB 1.244 64.467 63.200 0.038 0.000 0.998 228 S HN 0.720 nan 8.310 nan 0.000 0.542 229 K N 0.835 121.051 120.400 -0.306 0.000 1.978 229 K HA -0.164 4.155 4.320 -0.002 0.000 0.214 229 K C 2.011 178.477 176.600 -0.224 0.000 1.049 229 K CA 2.017 57.819 56.287 -0.809 0.000 0.939 229 K CB -0.484 31.335 32.500 -1.135 0.000 0.721 229 K HN 0.645 nan 8.250 nan 0.000 0.441 230 E N 1.228 121.376 120.200 -0.087 0.000 2.086 230 E HA -0.234 4.115 4.350 -0.002 0.000 0.205 230 E C 1.773 178.413 176.600 0.067 0.000 1.027 230 E CA 1.873 58.314 56.400 0.069 0.000 0.830 230 E CB -0.422 29.302 29.700 0.040 0.000 0.751 230 E HN 0.255 nan 8.360 nan 0.000 0.456 231 D N -0.341 120.080 120.400 0.036 0.000 2.117 231 D HA -0.094 4.545 4.640 -0.002 0.000 0.197 231 D C 1.971 178.313 176.300 0.069 0.000 0.987 231 D CA 0.742 54.770 54.000 0.046 0.000 0.829 231 D CB -0.211 40.611 40.800 0.035 0.000 0.961 231 D HN 0.184 nan 8.370 nan 0.000 0.460 232 I N 0.901 121.528 120.570 0.095 0.000 2.208 232 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 232 I C 1.821 178.035 176.117 0.161 0.000 1.097 232 I CA 1.025 62.417 61.300 0.153 0.000 1.363 232 I CB -0.162 38.008 38.000 0.283 0.000 1.051 232 I HN -0.054 nan 8.210 nan 0.000 0.413 233 D N 0.606 121.121 120.400 0.192 0.000 2.075 233 D HA -0.132 4.507 4.640 -0.002 0.000 0.196 233 D C 2.217 178.570 176.300 0.089 0.000 0.985 233 D CA 1.800 55.895 54.000 0.158 0.000 0.834 233 D CB -0.602 40.299 40.800 0.168 0.000 0.987 233 D HN 0.199 nan 8.370 nan 0.000 0.452 234 T N 1.337 115.936 114.554 0.074 0.000 2.649 234 T HA -0.255 4.094 4.350 -0.002 0.000 0.268 234 T C 1.952 176.667 174.700 0.026 0.000 1.036 234 T CA 2.102 64.228 62.100 0.044 0.000 1.157 234 T CB -0.469 68.422 68.868 0.039 0.000 0.861 234 T HN 0.238 nan 8.240 nan 0.000 0.445 235 A N 1.741 124.578 122.820 0.028 0.000 1.865 235 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 235 A C 2.334 179.895 177.584 -0.038 0.000 1.191 235 A CA 1.806 53.844 52.037 0.003 0.000 0.623 235 A CB -0.605 18.405 19.000 0.017 0.000 0.826 235 A HN 0.326 nan 8.150 nan 0.000 0.444 236 M N -0.168 119.414 119.600 -0.030 0.000 2.159 236 M HA -0.103 4.376 4.480 -0.002 0.000 0.263 236 M C 1.930 178.135 176.300 -0.158 0.000 1.063 236 M CA 1.536 56.752 55.300 -0.139 0.000 1.110 236 M CB -1.249 31.343 32.600 -0.012 0.000 1.374 236 M HN 0.415 nan 8.290 nan 0.000 0.411 237 K N 0.122 120.511 120.400 -0.019 0.000 2.001 237 K HA -0.030 4.289 4.320 -0.002 0.000 0.208 237 K C 2.048 178.640 176.600 -0.012 0.000 1.048 237 K CA 1.075 57.371 56.287 0.016 0.000 0.932 237 K CB -0.197 32.325 32.500 0.037 0.000 0.715 237 K HN 0.306 nan 8.250 nan 0.000 0.437 238 L N -0.608 120.604 121.223 -0.018 0.000 2.270 238 L HA 0.034 4.372 4.340 -0.002 0.000 0.210 238 L C 2.281 179.128 176.870 -0.038 0.000 1.104 238 L CA 0.871 55.700 54.840 -0.019 0.000 0.804 238 L CB -0.257 41.797 42.059 -0.008 0.000 0.937 238 L HN 0.298 nan 8.230 nan 0.000 0.450 239 G N -0.769 107.992 108.800 -0.065 0.000 2.719 239 G HA2 0.163 4.121 3.960 -0.002 0.000 0.211 239 G HA3 0.163 4.121 3.960 -0.002 0.000 0.211 239 G C 1.387 176.214 174.900 -0.122 0.000 1.140 239 G CA 0.709 45.763 45.100 -0.077 0.000 0.790 239 G HN 0.358 nan 8.290 nan 0.000 0.529 240 A N -0.684 122.010 122.820 -0.211 0.000 2.382 240 A HA 0.521 4.840 4.320 -0.002 0.000 0.228 240 A C 1.785 179.275 177.584 -0.157 0.000 1.217 240 A CA 1.156 52.998 52.037 -0.325 0.000 0.923 240 A CB -0.017 18.478 19.000 -0.840 0.000 0.979 240 A HN 1.451 nan 8.150 nan 0.000 0.515 241 G N -1.059 107.704 108.800 -0.060 0.000 2.160 241 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.251 241 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.251 241 G C -0.185 174.848 174.900 0.222 0.000 1.008 241 G CA 0.290 45.427 45.100 0.062 0.000 0.724 241 G HN 0.331 nan 8.290 nan 0.000 0.514 242 Y N -0.577 119.701 120.300 -0.036 0.000 2.304 242 Y HA 0.367 4.916 4.550 -0.002 0.000 0.327 242 Y C -0.467 175.408 175.900 -0.041 0.000 1.209 242 Y CA -2.141 55.931 58.100 -0.046 0.000 1.299 242 Y CB 0.466 38.904 38.460 -0.036 0.000 1.249 242 Y HN -0.030 nan 8.280 nan 0.000 0.519 243 P HA -0.086 nan 4.420 nan 0.000 0.215 243 P C -0.086 177.217 177.300 0.005 0.000 1.157 243 P CA 1.736 64.837 63.100 0.001 0.000 0.863 243 P CB 0.400 32.060 31.700 -0.067 0.000 0.787 244 M N -1.473 118.141 119.600 0.023 0.000 2.457 244 M HA 0.423 4.902 4.480 -0.002 0.000 0.300 244 M C 0.262 176.624 176.300 0.104 0.000 1.141 244 M CA -0.859 54.453 55.300 0.021 0.000 0.901 244 M CB 2.523 35.093 32.600 -0.049 0.000 1.687 244 M HN -0.178 nan 8.290 nan 0.000 0.449 245 G N 1.820 110.670 108.800 0.084 0.000 2.594 245 G HA2 0.270 4.228 3.960 -0.002 0.000 0.243 245 G HA3 0.270 4.228 3.960 -0.002 0.000 0.243 245 G C -1.703 173.240 174.900 0.073 0.000 1.229 245 G CA -1.000 44.172 45.100 0.119 0.000 0.843 245 G HN 0.480 nan 8.290 nan 0.000 0.578 246 P HA -0.163 nan 4.420 nan 0.000 0.218 246 P C 1.280 178.286 177.300 -0.489 0.000 1.148 246 P CA 1.269 64.198 63.100 -0.286 0.000 0.822 246 P CB 0.079 31.407 31.700 -0.620 0.000 0.784 247 F N 0.804 120.676 119.950 -0.131 0.000 2.234 247 F HA -0.040 4.486 4.527 -0.001 0.000 0.296 247 F C 2.527 178.321 175.800 -0.010 0.000 1.089 247 F CA 1.126 59.029 58.000 -0.163 0.000 1.343 247 F CB -0.941 38.020 39.000 -0.066 0.000 1.040 247 F HN -0.055 nan 8.300 nan 0.000 0.498 248 E N 0.297 120.526 120.200 0.049 0.000 2.015 248 E HA -0.221 4.128 4.350 -0.002 0.000 0.191 248 E C 2.084 178.743 176.600 0.098 0.000 0.991 248 E CA 1.248 57.659 56.400 0.017 0.000 0.802 248 E CB -0.650 29.014 29.700 -0.061 0.000 0.759 248 E HN 0.177 nan 8.360 nan 0.000 0.447 249 L N 1.386 122.637 121.223 0.047 0.000 2.054 249 L HA -0.256 4.082 4.340 -0.002 0.000 0.220 249 L C 2.141 179.087 176.870 0.127 0.000 1.081 249 L CA 1.727 56.614 54.840 0.078 0.000 0.780 249 L CB -0.490 41.599 42.059 0.051 0.000 0.893 249 L HN 0.162 nan 8.230 nan 0.000 0.438 250 L N -0.999 120.268 121.223 0.073 0.000 2.131 250 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 250 L C 2.062 179.065 176.870 0.221 0.000 1.092 250 L CA 1.276 56.190 54.840 0.123 0.000 0.759 250 L CB -0.631 41.468 42.059 0.067 0.000 0.903 250 L HN 0.303 nan 8.230 nan 0.000 0.435 251 D N -1.562 119.001 120.400 0.273 0.000 2.183 251 D HA -0.183 4.456 4.640 -0.002 0.000 0.203 251 D C 1.811 178.176 176.300 0.108 0.000 0.969 251 D CA 0.883 55.039 54.000 0.260 0.000 0.842 251 D CB 0.013 41.051 40.800 0.397 0.000 0.957 251 D HN 0.267 nan 8.370 nan 0.000 0.484 252 Y N 1.080 121.379 120.300 -0.002 0.000 2.206 252 Y HA -0.136 4.412 4.550 -0.002 0.000 0.292 252 Y C 2.131 178.029 175.900 -0.003 0.000 1.123 252 Y CA 1.173 59.249 58.100 -0.039 0.000 1.142 252 Y CB -0.185 38.263 38.460 -0.020 0.000 1.006 252 Y HN -0.070 nan 8.280 nan 0.000 0.518 253 V N -1.616 118.381 119.914 0.139 0.000 3.041 253 V HA 0.339 4.458 4.120 -0.002 0.000 0.260 253 V C 0.875 176.976 176.094 0.011 0.000 1.105 253 V CA 0.600 62.937 62.300 0.062 0.000 1.125 253 V CB -1.219 30.682 31.823 0.131 0.000 0.730 253 V HN 0.665 nan 8.190 nan 0.000 0.479 254 G N -0.059 108.762 108.800 0.036 0.000 3.172 254 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.686 254 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.686 254 G C -0.227 174.699 174.900 0.044 0.000 1.009 254 G CA -0.118 45.001 45.100 0.030 0.000 0.787 254 G HN 0.365 nan 8.290 nan 0.000 0.559 255 L N 1.417 122.700 121.223 0.099 0.000 2.046 255 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 255 L C 2.869 179.726 176.870 -0.021 0.000 1.077 255 L CA 1.939 56.846 54.840 0.112 0.000 0.747 255 L CB -0.441 41.742 42.059 0.207 0.000 0.896 255 L HN 0.846 nan 8.230 nan 0.000 0.432 256 D N -1.048 119.196 120.400 -0.260 0.000 2.144 256 D HA -0.162 4.477 4.640 -0.002 0.000 0.199 256 D C 1.833 178.006 176.300 -0.211 0.000 0.984 256 D CA 1.688 55.417 54.000 -0.450 0.000 0.834 256 D CB -0.657 39.351 40.800 -1.321 0.000 0.955 256 D HN 0.220 nan 8.370 nan 0.000 0.465 257 T N 0.724 115.176 114.554 -0.169 0.000 2.674 257 T HA -0.125 4.224 4.350 -0.002 0.000 0.265 257 T C 2.081 176.792 174.700 0.018 0.000 1.039 257 T CA 2.432 64.498 62.100 -0.056 0.000 1.150 257 T CB -0.676 68.165 68.868 -0.044 0.000 0.864 257 T HN 0.275 nan 8.240 nan 0.000 0.427 258 T N 1.817 116.372 114.554 0.002 0.000 2.708 258 T HA -0.078 4.271 4.350 -0.002 0.000 0.266 258 T C 1.963 176.649 174.700 -0.023 0.000 1.037 258 T CA 1.343 63.442 62.100 -0.003 0.000 1.146 258 T CB -0.211 68.681 68.868 0.040 0.000 0.865 258 T HN 0.411 nan 8.240 nan 0.000 0.435 259 K N 0.370 120.778 120.400 0.013 0.000 2.009 259 K HA -0.173 4.146 4.320 -0.002 0.000 0.210 259 K C 2.092 178.694 176.600 0.002 0.000 1.049 259 K CA 1.521 57.822 56.287 0.023 0.000 0.929 259 K CB -0.441 32.086 32.500 0.045 0.000 0.714 259 K HN 0.254 nan 8.250 nan 0.000 0.440 260 F N 1.993 121.867 119.950 -0.126 0.000 2.063 260 F HA -0.258 4.267 4.527 -0.002 0.000 0.298 260 F C 1.853 177.533 175.800 -0.201 0.000 1.109 260 F CA 1.806 59.722 58.000 -0.140 0.000 1.212 260 F CB -0.446 38.462 39.000 -0.153 0.000 0.973 260 F HN 0.041 nan 8.300 nan 0.000 0.480 261 I N 0.150 120.452 120.570 -0.445 0.000 2.127 261 I HA -0.318 3.851 4.170 -0.002 0.000 0.241 261 I C 2.679 178.288 176.117 -0.847 0.000 1.075 261 I CA 1.913 62.729 61.300 -0.806 0.000 1.334 261 I CB -0.644 36.931 38.000 -0.709 0.000 1.040 261 I HN 0.317 nan 8.210 nan 0.000 0.405 262 I N 0.945 121.255 120.570 -0.434 0.000 2.208 262 I HA -0.343 3.826 4.170 -0.002 0.000 0.245 262 I C 2.045 178.189 176.117 0.045 0.000 1.097 262 I CA 1.873 63.122 61.300 -0.084 0.000 1.363 262 I CB -0.277 37.747 38.000 0.040 0.000 1.051 262 I HN 0.267 nan 8.210 nan 0.000 0.413 263 D N 0.948 121.316 120.400 -0.053 0.000 2.097 263 D HA -0.145 4.494 4.640 -0.002 0.000 0.195 263 D C 2.099 178.383 176.300 -0.027 0.000 0.989 263 D CA 1.557 55.580 54.000 0.038 0.000 0.827 263 D CB -0.679 40.125 40.800 0.006 0.000 0.966 263 D HN 0.564 nan 8.370 nan 0.000 0.456 264 G N 0.758 109.389 108.800 -0.282 0.000 2.491 264 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.218 264 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.218 264 G C 1.380 176.216 174.900 -0.106 0.000 1.180 264 G CA 0.659 45.568 45.100 -0.318 0.000 0.774 264 G HN 0.222 nan 8.290 nan 0.000 0.562 265 W N 0.258 121.473 121.300 -0.141 0.000 2.381 265 W HA -0.003 4.656 4.660 -0.002 0.000 0.301 265 W C 2.303 178.634 176.519 -0.313 0.000 1.205 265 W CA 0.879 58.079 57.345 -0.242 0.000 1.285 265 W CB -1.453 27.912 29.460 -0.159 0.000 1.133 265 W HN 0.456 nan 8.180 nan 0.000 0.521 266 H N 0.759 119.875 119.070 0.077 0.000 2.390 266 H HA -0.182 4.373 4.556 -0.002 0.000 0.298 266 H C 1.846 177.156 175.328 -0.030 0.000 1.106 266 H CA 2.553 58.635 56.048 0.057 0.000 1.297 266 H CB -0.177 29.677 29.762 0.154 0.000 1.375 266 H HN 0.223 nan 8.280 nan 0.000 0.509 267 E N -0.402 119.705 120.200 -0.155 0.000 2.028 267 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 267 E C 1.665 178.157 176.600 -0.180 0.000 0.988 267 E CA 0.881 57.152 56.400 -0.215 0.000 0.799 267 E CB -0.032 29.597 29.700 -0.119 0.000 0.755 267 E HN 0.439 nan 8.360 nan 0.000 0.447 268 M N 1.208 120.726 119.600 -0.137 0.000 2.818 268 M HA -0.028 4.451 4.480 -0.002 0.000 0.226 268 M C -0.303 175.889 176.300 -0.179 0.000 1.050 268 M CA 0.998 56.220 55.300 -0.130 0.000 1.059 268 M CB -1.272 31.271 32.600 -0.094 0.000 1.634 268 M HN 0.006 nan 8.290 nan 0.000 0.545 269 D N -1.444 118.832 120.400 -0.208 0.000 3.140 269 D HA -0.021 4.618 4.640 -0.002 0.000 0.161 269 D C 0.423 176.631 176.300 -0.154 0.000 1.157 269 D CA 0.131 54.017 54.000 -0.190 0.000 1.640 269 D CB -0.277 40.368 40.800 -0.259 0.000 1.055 269 D HN -0.075 nan 8.370 nan 0.000 0.776 270 S N 1.677 117.270 115.700 -0.178 0.000 2.406 270 S HA -0.135 4.334 4.470 -0.002 0.000 0.228 270 S C 1.438 176.074 174.600 0.059 0.000 1.020 270 S CA 1.236 59.310 58.200 -0.211 0.000 0.965 270 S CB 0.031 63.070 63.200 -0.269 0.000 0.798 270 S HN 0.545 nan 8.310 nan 0.000 0.488 271 Q N 1.006 120.830 119.800 0.040 0.000 2.466 271 Q HA 0.064 4.403 4.340 -0.002 0.000 0.210 271 Q C -0.086 175.986 176.000 0.120 0.000 0.961 271 Q CA -0.020 55.830 55.803 0.078 0.000 0.953 271 Q CB -0.038 28.724 28.738 0.039 0.000 1.011 271 Q HN 0.376 nan 8.270 nan 0.000 0.516 272 N N 0.941 119.750 118.700 0.182 0.000 2.434 272 N HA 0.088 4.827 4.740 -0.002 0.000 0.272 272 N C -1.865 173.822 175.510 0.295 0.000 1.040 272 N CA -1.764 51.440 53.050 0.256 0.000 0.956 272 N CB 1.554 40.268 38.487 0.379 0.000 1.108 272 N HN 0.010 nan 8.380 nan 0.000 0.481 273 P HA -0.131 nan 4.420 nan 0.000 0.215 273 P C 1.472 178.798 177.300 0.044 0.000 1.153 273 P CA 1.035 64.195 63.100 0.100 0.000 0.853 273 P CB 0.426 32.161 31.700 0.058 0.000 0.788 274 L N -2.155 119.053 121.223 -0.025 0.000 2.450 274 L HA -0.066 4.273 4.340 -0.002 0.000 0.224 274 L C 1.607 178.163 176.870 -0.523 0.000 1.149 274 L CA 1.102 55.752 54.840 -0.317 0.000 0.816 274 L CB -0.711 41.026 42.059 -0.537 0.000 0.932 274 L HN -0.093 nan 8.230 nan 0.000 0.449 275 F N -2.154 117.840 119.950 0.074 0.000 2.688 275 F HA 0.178 4.703 4.527 -0.002 0.000 0.310 275 F C 1.043 176.747 175.800 -0.161 0.000 1.098 275 F CA -0.777 57.275 58.000 0.087 0.000 1.228 275 F CB 0.044 39.191 39.000 0.245 0.000 1.042 275 F HN -0.082 nan 8.300 nan 0.000 0.557 276 Q N 3.583 123.340 119.800 -0.070 0.000 2.349 276 Q HA 0.084 4.423 4.340 -0.002 0.000 0.287 276 Q C -2.196 173.675 176.000 -0.215 0.000 1.044 276 Q CA -1.392 54.250 55.803 -0.269 0.000 0.918 276 Q CB -0.074 28.619 28.738 -0.074 0.000 1.242 276 Q HN 0.093 nan 8.270 nan 0.000 0.405 277 P HA -0.009 nan 4.420 nan 0.000 0.276 277 P C -0.454 176.842 177.300 -0.007 0.000 1.243 277 P CA -0.073 62.977 63.100 -0.083 0.000 0.768 277 P CB 0.760 32.429 31.700 -0.052 0.000 0.856 278 S N 4.690 120.413 115.700 0.037 0.000 2.416 278 S HA 0.215 4.684 4.470 -0.002 0.000 0.302 278 S C -1.389 173.270 174.600 0.098 0.000 1.120 278 S CA -1.530 56.720 58.200 0.083 0.000 1.067 278 S CB -0.135 63.145 63.200 0.133 0.000 1.057 278 S HN 0.217 nan 8.310 nan 0.000 0.518 279 P HA -0.162 nan 4.420 nan 0.000 0.216 279 P C 1.323 178.677 177.300 0.090 0.000 1.154 279 P CA 1.650 64.792 63.100 0.071 0.000 0.865 279 P CB 0.074 31.807 31.700 0.054 0.000 0.789 280 A N -1.529 121.369 122.820 0.130 0.000 2.070 280 A HA -0.151 4.167 4.320 -0.002 0.000 0.220 280 A C 2.142 179.817 177.584 0.153 0.000 1.159 280 A CA 1.480 53.615 52.037 0.164 0.000 0.656 280 A CB -1.322 17.849 19.000 0.285 0.000 0.800 280 A HN 0.194 nan 8.150 nan 0.000 0.453 281 M N -0.907 118.805 119.600 0.186 0.000 2.476 281 M HA 0.023 4.502 4.480 -0.002 0.000 0.262 281 M C 0.731 177.093 176.300 0.104 0.000 1.111 281 M CA 1.011 56.420 55.300 0.182 0.000 1.127 281 M CB 0.062 32.814 32.600 0.253 0.000 1.376 281 M HN 0.353 nan 8.290 nan 0.000 0.465 282 N N 0.596 119.350 118.700 0.089 0.000 2.467 282 N HA -0.043 4.696 4.740 -0.002 0.000 0.184 282 N C 1.154 176.699 175.510 0.059 0.000 1.106 282 N CA 0.473 53.570 53.050 0.079 0.000 0.892 282 N CB -0.010 38.519 38.487 0.070 0.000 0.969 282 N HN 0.384 nan 8.380 nan 0.000 0.454 283 K N 1.229 121.650 120.400 0.036 0.000 1.979 283 K HA 0.031 4.350 4.320 -0.002 0.000 0.213 283 K C 1.533 178.130 176.600 -0.005 0.000 1.036 283 K CA 0.733 57.025 56.287 0.009 0.000 0.954 283 K CB -0.314 32.180 32.500 -0.009 0.000 0.743 283 K HN -0.038 nan 8.250 nan 0.000 0.443 284 L N 1.231 122.422 121.223 -0.053 0.000 2.123 284 L HA -0.293 4.046 4.340 -0.002 0.000 0.217 284 L C 2.448 179.340 176.870 0.035 0.000 1.081 284 L CA 1.264 56.066 54.840 -0.063 0.000 0.772 284 L CB -0.739 41.215 42.059 -0.175 0.000 0.890 284 L HN 0.173 nan 8.230 nan 0.000 0.437 285 V N 0.034 120.029 119.914 0.134 0.000 2.229 285 V HA -0.247 3.872 4.120 -0.002 0.000 0.243 285 V C 2.583 178.797 176.094 0.199 0.000 1.042 285 V CA 1.858 64.359 62.300 0.335 0.000 1.000 285 V CB -0.878 31.110 31.823 0.275 0.000 0.637 285 V HN 0.503 nan 8.190 nan 0.000 0.446 286 A N -0.865 122.022 122.820 0.112 0.000 2.272 286 A HA -0.173 4.145 4.320 -0.002 0.000 0.213 286 A C 1.749 179.326 177.584 -0.012 0.000 1.183 286 A CA 1.506 53.577 52.037 0.057 0.000 0.719 286 A CB -0.481 18.547 19.000 0.047 0.000 0.771 286 A HN 0.724 nan 8.150 nan 0.000 0.484 287 E N -1.088 119.079 120.200 -0.055 0.000 2.630 287 E HA 0.108 4.457 4.350 -0.002 0.000 0.218 287 E C -0.613 175.865 176.600 -0.203 0.000 0.977 287 E CA -0.384 55.955 56.400 -0.101 0.000 1.038 287 E CB -0.015 29.640 29.700 -0.074 0.000 1.051 287 E HN 0.701 nan 8.360 nan 0.000 0.487 288 N N 1.837 120.308 118.700 -0.382 0.000 2.727 288 N HA -0.181 4.558 4.740 -0.002 0.000 0.251 288 N C -0.598 174.604 175.510 -0.515 0.000 1.040 288 N CA 0.364 52.957 53.050 -0.762 0.000 0.712 288 N CB -0.425 37.760 38.487 -0.504 0.000 0.912 288 N HN 0.118 nan 8.380 nan 0.000 0.545 289 K N 0.007 120.215 120.400 -0.319 0.000 2.896 289 K HA 0.156 4.475 4.320 -0.002 0.000 0.210 289 K C 0.296 176.960 176.600 0.106 0.000 1.116 289 K CA -0.536 55.701 56.287 -0.083 0.000 1.050 289 K CB 0.206 32.672 32.500 -0.057 0.000 0.812 289 K HN 0.079 nan 8.250 nan 0.000 0.462 290 F N 1.633 121.595 119.950 0.020 0.000 2.214 290 F HA -0.255 4.271 4.527 -0.002 0.000 0.302 290 F C 1.614 177.447 175.800 0.054 0.000 1.063 290 F CA 1.472 59.489 58.000 0.029 0.000 1.319 290 F CB -0.669 38.337 39.000 0.010 0.000 1.046 290 F HN 0.439 nan 8.300 nan 0.000 0.505 291 G N -1.099 107.853 108.800 0.253 0.000 2.292 291 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.194 291 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.194 291 G C 0.672 175.606 174.900 0.055 0.000 1.329 291 G CA -0.212 44.996 45.100 0.180 0.000 1.100 291 G HN 0.015 nan 8.290 nan 0.000 0.470 292 K N 0.619 120.928 120.400 -0.151 0.000 2.217 292 K HA 0.054 4.373 4.320 -0.002 0.000 0.202 292 K C 2.398 178.936 176.600 -0.104 0.000 1.051 292 K CA 1.242 57.355 56.287 -0.290 0.000 0.952 292 K CB -0.115 32.119 32.500 -0.442 0.000 0.736 292 K HN 0.394 nan 8.250 nan 0.000 0.453 293 K N 0.345 120.713 120.400 -0.053 0.000 2.089 293 K HA -0.161 4.158 4.320 -0.002 0.000 0.210 293 K C 1.797 178.413 176.600 0.025 0.000 1.048 293 K CA 2.019 58.300 56.287 -0.009 0.000 0.926 293 K CB -0.275 32.253 32.500 0.048 0.000 0.714 293 K HN 0.266 nan 8.250 nan 0.000 0.448 294 T N -3.234 111.354 114.554 0.057 0.000 3.215 294 T HA 0.329 4.678 4.350 -0.002 0.000 0.271 294 T C 1.046 175.784 174.700 0.063 0.000 1.012 294 T CA 0.066 62.192 62.100 0.044 0.000 0.899 294 T CB 0.740 69.615 68.868 0.011 0.000 1.089 294 T HN 0.368 nan 8.240 nan 0.000 0.552 295 G N 0.846 109.699 108.800 0.088 0.000 2.180 295 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.263 295 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.263 295 G C -0.195 174.885 174.900 0.300 0.000 0.989 295 G CA 0.590 45.799 45.100 0.181 0.000 0.692 295 G HN 0.891 nan 8.290 nan 0.000 0.526 296 E N -1.607 118.761 120.200 0.280 0.000 2.422 296 E HA 0.511 4.859 4.350 -0.002 0.000 0.289 296 E C 0.387 177.128 176.600 0.235 0.000 0.985 296 E CA 0.052 56.619 56.400 0.278 0.000 0.812 296 E CB 0.709 30.480 29.700 0.118 0.000 1.226 296 E HN 0.652 nan 8.360 nan 0.000 0.419 297 G N 2.076 111.045 108.800 0.282 0.000 3.517 297 G HA2 0.140 4.099 3.960 -0.002 0.000 0.173 297 G HA3 0.140 4.099 3.960 -0.002 0.000 0.173 297 G C 0.000 174.934 174.900 0.056 0.000 1.340 297 G CA -0.127 45.087 45.100 0.189 0.000 1.228 297 G HN 0.398 nan 8.290 nan 0.000 0.745 298 F N 0.304 120.427 119.950 0.289 0.000 2.293 298 F HA 0.393 4.919 4.527 -0.002 0.000 0.297 298 F C 0.715 176.498 175.800 -0.028 0.000 1.089 298 F CA 0.491 58.581 58.000 0.149 0.000 1.377 298 F CB 0.048 39.220 39.000 0.288 0.000 1.051 298 F HN 0.007 nan 8.300 nan 0.000 0.511 299 Y N -0.433 119.983 120.300 0.194 0.000 2.602 299 Y HA 0.455 5.005 4.550 -0.001 0.000 0.330 299 Y C 0.019 175.809 175.900 -0.183 0.000 1.114 299 Y CA -1.883 56.162 58.100 -0.093 0.000 1.182 299 Y CB 0.867 39.150 38.460 -0.296 0.000 1.305 299 Y HN -0.386 nan 8.280 nan 0.000 0.502 300 K N 1.394 121.690 120.400 -0.173 0.000 2.358 300 K HA 0.445 4.764 4.320 -0.002 0.000 0.260 300 K C -2.000 174.461 176.600 -0.232 0.000 0.956 300 K CA -0.461 55.771 56.287 -0.091 0.000 0.834 300 K CB 0.577 33.052 32.500 -0.041 0.000 1.102 300 K HN 0.569 nan 8.250 nan 0.000 0.431 301 Y N 2.210 122.574 120.300 0.106 0.000 2.387 301 Y HA 0.271 4.820 4.550 -0.002 0.000 0.330 301 Y C 0.799 176.736 175.900 0.062 0.000 1.133 301 Y CA -0.728 57.426 58.100 0.090 0.000 1.152 301 Y CB 1.102 39.618 38.460 0.093 0.000 1.215 301 Y HN 0.502 nan 8.280 nan 0.000 0.466 302 K N 0.000 120.515 120.400 0.191 0.000 2.780 302 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 302 K CA 0.000 56.358 56.287 0.119 0.000 0.838 302 K CB 0.000 32.557 32.500 0.095 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543