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 1il0_1_B DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSTIATS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKNELFKR LDKFAAEHTI FASNTSSLQI TSIANATTRQ DRFAGLHFFN DATA SEQUENCE PVPVMKLVQV IKTPMTSQKT FESLVDFSKA LGKHPVSCKD TPGFIVNRLL DATA SEQUENCE VPYLMEAIRL YERGDASKED IDTAMKLGAG YPMGPFELLD YVGLDTTKFI DATA SEQUENCE VDGWHEMDAE NPLHQPSPSL 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 0.000 176.609 176.600 0.016 0.000 0.988 12 K CA 0.000 56.299 56.287 0.020 0.000 0.838 12 K CB 0.000 32.510 32.500 0.017 0.000 1.064 13 I N 0.103 120.688 120.570 0.024 0.000 2.638 13 I HA 0.473 4.642 4.170 -0.001 0.000 0.286 13 I C -0.208 175.930 176.117 0.035 0.000 1.088 13 I CA -0.419 60.896 61.300 0.025 0.000 1.397 13 I CB 0.747 38.789 38.000 0.071 0.000 1.414 13 I HN 0.317 nan 8.210 nan 0.000 0.566 14 I N 6.168 126.759 120.570 0.034 0.000 2.330 14 I HA 0.188 4.357 4.170 -0.001 0.000 0.286 14 I C -0.197 175.967 176.117 0.079 0.000 1.025 14 I CA -0.876 60.459 61.300 0.058 0.000 1.197 14 I CB 1.501 39.529 38.000 0.046 0.000 1.358 14 I HN 0.425 nan 8.210 nan 0.000 0.467 15 V N 7.716 127.682 119.914 0.087 0.000 2.486 15 V HA -0.102 4.017 4.120 -0.001 0.000 0.290 15 V C 1.200 177.411 176.094 0.195 0.000 0.991 15 V CA 0.912 63.246 62.300 0.057 0.000 1.142 15 V CB 0.164 31.877 31.823 -0.183 0.000 0.926 15 V HN 0.798 nan 8.190 nan 0.000 0.472 16 K N 3.593 124.090 120.400 0.161 0.000 2.380 16 K HA 0.098 4.417 4.320 -0.001 0.000 0.200 16 K C 0.755 177.469 176.600 0.191 0.000 1.201 16 K CA -0.211 56.176 56.287 0.166 0.000 0.916 16 K CB 0.409 32.972 32.500 0.105 0.000 1.187 16 K HN 0.738 nan 8.250 nan 0.000 0.498 17 H N 1.056 120.175 119.070 0.082 0.000 2.466 17 H HA 0.389 4.944 4.556 -0.001 0.000 0.338 17 H C -1.581 173.750 175.328 0.005 0.000 1.091 17 H CA -0.431 55.652 56.048 0.058 0.000 1.207 17 H CB 1.388 31.179 29.762 0.048 0.000 1.466 17 H HN -0.133 nan 8.280 nan 0.000 0.493 18 V N 4.745 124.472 119.914 -0.311 0.000 2.588 18 V HA 0.241 4.361 4.120 -0.001 0.000 0.304 18 V C -0.058 175.924 176.094 -0.188 0.000 1.042 18 V CA -0.795 61.393 62.300 -0.188 0.000 0.877 18 V CB 1.957 33.668 31.823 -0.185 0.000 0.996 18 V HN 0.841 nan 8.190 nan 0.000 0.425 19 T N 3.962 118.480 114.554 -0.060 0.000 2.788 19 T HA 0.496 4.845 4.350 -0.001 0.000 0.296 19 T C -0.299 174.352 174.700 -0.081 0.000 1.009 19 T CA -0.325 61.752 62.100 -0.039 0.000 0.949 19 T CB 1.282 70.163 68.868 0.022 0.000 0.946 19 T HN 0.365 nan 8.240 nan 0.000 0.453 20 V N 5.596 125.455 119.914 -0.093 0.000 2.370 20 V HA 0.419 4.538 4.120 -0.001 0.000 0.279 20 V C 0.108 176.136 176.094 -0.110 0.000 1.029 20 V CA -0.733 61.505 62.300 -0.103 0.000 0.870 20 V CB 0.930 32.688 31.823 -0.109 0.000 0.984 20 V HN 0.809 nan 8.190 nan 0.000 0.451 21 I N 4.835 125.328 120.570 -0.128 0.000 2.306 21 I HA 0.701 4.870 4.170 -0.001 0.000 0.288 21 I C 0.673 176.710 176.117 -0.134 0.000 1.036 21 I CA -0.061 61.150 61.300 -0.149 0.000 1.221 21 I CB 1.179 39.050 38.000 -0.216 0.000 1.385 21 I HN 0.856 nan 8.210 nan 0.000 0.472 22 G N 3.559 112.289 108.800 -0.115 0.000 3.400 22 G HA2 0.015 3.974 3.960 -0.001 0.000 0.679 22 G HA3 0.015 3.974 3.960 -0.001 0.000 0.679 22 G C 0.016 174.861 174.900 -0.091 0.000 1.239 22 G CA -0.511 44.529 45.100 -0.100 0.000 1.049 22 G HN 0.911 nan 8.290 nan 0.000 0.539 23 G N 0.679 109.432 108.800 -0.078 0.000 3.609 23 G HA2 0.628 4.587 3.960 -0.001 0.000 0.280 23 G HA3 0.628 4.587 3.960 -0.001 0.000 0.280 23 G C 1.022 175.882 174.900 -0.067 0.000 1.155 23 G CA 0.973 46.030 45.100 -0.073 0.000 0.876 23 G HN 1.245 nan 8.290 nan 0.000 0.535 24 G N 0.025 108.784 108.800 -0.070 0.000 2.485 24 G HA2 0.257 4.216 3.960 -0.001 0.000 0.260 24 G HA3 0.257 4.216 3.960 -0.001 0.000 0.260 24 G C 1.318 176.171 174.900 -0.077 0.000 1.459 24 G CA -0.593 44.468 45.100 -0.065 0.000 1.060 24 G HN 0.160 nan 8.290 nan 0.000 0.546 25 L N -0.658 120.514 121.223 -0.085 0.000 2.043 25 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 25 L C 3.026 179.840 176.870 -0.093 0.000 1.075 25 L CA 1.222 55.999 54.840 -0.105 0.000 0.752 25 L CB -0.438 41.541 42.059 -0.133 0.000 0.891 25 L HN 0.364 nan 8.230 nan 0.000 0.432 26 M N -0.646 118.899 119.600 -0.092 0.000 2.155 26 M HA 0.035 4.514 4.480 -0.001 0.000 0.258 26 M C 2.504 178.721 176.300 -0.139 0.000 1.092 26 M CA 1.689 56.927 55.300 -0.103 0.000 1.153 26 M CB -2.028 30.512 32.600 -0.100 0.000 1.316 26 M HN 0.224 nan 8.290 nan 0.000 0.431 27 G N 0.587 109.309 108.800 -0.130 0.000 2.556 27 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.220 27 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.220 27 G C 1.645 176.465 174.900 -0.133 0.000 1.156 27 G CA 2.005 47.022 45.100 -0.139 0.000 0.766 27 G HN 0.559 nan 8.290 nan 0.000 0.583 28 A N 0.658 123.415 122.820 -0.105 0.000 1.902 28 A HA 0.160 4.480 4.320 -0.001 0.000 0.217 28 A C 2.750 180.279 177.584 -0.092 0.000 1.181 28 A CA 2.201 54.185 52.037 -0.088 0.000 0.623 28 A CB -1.082 17.877 19.000 -0.070 0.000 0.818 28 A HN 0.638 nan 8.150 nan 0.000 0.443 29 G N -0.046 108.695 108.800 -0.099 0.000 2.402 29 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.216 29 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.216 29 G C 1.513 176.321 174.900 -0.154 0.000 1.162 29 G CA 1.066 46.111 45.100 -0.091 0.000 0.777 29 G HN 0.482 nan 8.290 nan 0.000 0.539 30 I N 1.321 121.735 120.570 -0.260 0.000 2.286 30 I HA -0.160 4.009 4.170 -0.001 0.000 0.248 30 I C 3.247 179.217 176.117 -0.245 0.000 1.115 30 I CA 0.934 61.980 61.300 -0.423 0.000 1.392 30 I CB -0.200 37.456 38.000 -0.573 0.000 1.065 30 I HN 0.249 nan 8.210 nan 0.000 0.418 31 A N 0.266 122.987 122.820 -0.165 0.000 1.898 31 A HA -0.261 4.058 4.320 -0.001 0.000 0.216 31 A C 2.331 179.868 177.584 -0.079 0.000 1.181 31 A CA 1.663 53.635 52.037 -0.108 0.000 0.620 31 A CB -0.707 18.236 19.000 -0.096 0.000 0.819 31 A HN 0.495 nan 8.150 nan 0.000 0.442 32 Q N -0.122 119.633 119.800 -0.075 0.000 2.045 32 Q HA -0.178 4.162 4.340 -0.001 0.000 0.206 32 Q C 1.924 177.912 176.000 -0.021 0.000 0.991 32 Q CA 2.516 58.291 55.803 -0.046 0.000 0.851 32 Q CB -0.298 28.423 28.738 -0.027 0.000 0.911 32 Q HN 0.357 nan 8.270 nan 0.000 0.418 33 V N 0.964 120.863 119.914 -0.025 0.000 2.427 33 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 33 V C 2.379 178.486 176.094 0.020 0.000 1.051 33 V CA 1.693 63.999 62.300 0.010 0.000 1.048 33 V CB -0.999 30.816 31.823 -0.014 0.000 0.666 33 V HN 0.558 nan 8.190 nan 0.000 0.456 34 A N -0.030 122.778 122.820 -0.021 0.000 1.902 34 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 34 A C 2.402 180.096 177.584 0.184 0.000 1.181 34 A CA 2.046 54.099 52.037 0.026 0.000 0.623 34 A CB -0.716 18.286 19.000 0.003 0.000 0.818 34 A HN 0.558 nan 8.150 nan 0.000 0.443 35 A N -0.307 122.556 122.820 0.072 0.000 1.929 35 A HA 0.257 4.576 4.320 -0.001 0.000 0.216 35 A C 2.430 180.027 177.584 0.022 0.000 1.176 35 A CA 1.733 53.794 52.037 0.041 0.000 0.628 35 A CB -0.873 18.108 19.000 -0.031 0.000 0.816 35 A HN 1.041 nan 8.150 nan 0.000 0.444 36 A N -0.198 122.633 122.820 0.019 0.000 2.070 36 A HA -0.020 4.299 4.320 -0.001 0.000 0.220 36 A C 1.964 179.639 177.584 0.150 0.000 1.159 36 A CA 1.958 54.011 52.037 0.026 0.000 0.656 36 A CB -0.960 18.130 19.000 0.151 0.000 0.800 36 A HN 0.736 nan 8.150 nan 0.000 0.453 37 T N -4.516 110.141 114.554 0.172 0.000 3.251 37 T HA 0.457 4.806 4.350 -0.001 0.000 0.259 37 T C 1.110 175.862 174.700 0.086 0.000 0.998 37 T CA 0.773 62.978 62.100 0.176 0.000 0.905 37 T CB -0.037 68.964 68.868 0.222 0.000 1.067 37 T HN 1.571 nan 8.240 nan 0.000 0.569 38 G N 1.239 110.073 108.800 0.056 0.000 2.159 38 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.256 38 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.256 38 G C -0.179 174.662 174.900 -0.098 0.000 0.977 38 G CA -0.054 45.023 45.100 -0.038 0.000 0.652 38 G HN 0.742 nan 8.290 nan 0.000 0.531 39 H N 0.403 119.508 119.070 0.057 0.000 2.505 39 H HA 0.586 5.142 4.556 -0.001 0.000 0.351 39 H C 0.580 175.902 175.328 -0.011 0.000 1.151 39 H CA 0.546 56.628 56.048 0.058 0.000 1.339 39 H CB 0.972 30.813 29.762 0.131 0.000 1.483 39 H HN 0.097 nan 8.280 nan 0.000 0.558 40 T N 2.838 117.429 114.554 0.063 0.000 2.780 40 T HA 0.382 4.731 4.350 -0.001 0.000 0.294 40 T C -0.283 174.273 174.700 -0.239 0.000 0.949 40 T CA -0.502 61.562 62.100 -0.060 0.000 1.074 40 T CB 0.199 69.060 68.868 -0.012 0.000 0.910 40 T HN 0.187 nan 8.240 nan 0.000 0.501 41 V N 3.912 123.714 119.914 -0.188 0.000 2.823 41 V HA 0.609 4.728 4.120 -0.001 0.000 0.312 41 V C -0.535 175.461 176.094 -0.164 0.000 1.072 41 V CA -0.776 61.398 62.300 -0.210 0.000 0.937 41 V CB 2.377 34.140 31.823 -0.100 0.000 1.013 41 V HN 0.654 nan 8.190 nan 0.000 0.430 42 V N 4.797 124.622 119.914 -0.147 0.000 2.482 42 V HA 0.437 4.556 4.120 -0.001 0.000 0.295 42 V C -0.724 175.331 176.094 -0.066 0.000 1.026 42 V CA -0.517 61.746 62.300 -0.062 0.000 0.856 42 V CB 1.664 33.495 31.823 0.014 0.000 1.001 42 V HN 0.651 nan 8.190 nan 0.000 0.424 43 L N 6.989 128.175 121.223 -0.063 0.000 2.275 43 L HA 0.707 5.046 4.340 -0.001 0.000 0.288 43 L C -0.351 176.479 176.870 -0.066 0.000 1.046 43 L CA 0.259 55.057 54.840 -0.070 0.000 0.805 43 L CB 1.535 43.552 42.059 -0.069 0.000 1.193 43 L HN 0.459 nan 8.230 nan 0.000 0.426 44 V N 4.890 124.757 119.914 -0.079 0.000 2.581 44 V HA 0.665 4.784 4.120 -0.001 0.000 0.303 44 V C -0.372 175.669 176.094 -0.088 0.000 1.041 44 V CA -0.642 61.608 62.300 -0.084 0.000 0.907 44 V CB 1.636 33.398 31.823 -0.102 0.000 0.994 44 V HN 0.836 nan 8.190 nan 0.000 0.442 45 D N 1.127 121.480 120.400 -0.079 0.000 2.692 45 D HA 0.230 4.869 4.640 -0.001 0.000 0.303 45 D C 0.269 176.527 176.300 -0.070 0.000 1.278 45 D CA -0.459 53.495 54.000 -0.076 0.000 0.852 45 D CB 2.171 42.933 40.800 -0.063 0.000 1.375 45 D HN 0.328 nan 8.370 nan 0.000 0.453 46 Q N -0.514 119.248 119.800 -0.063 0.000 2.084 46 Q HA -0.005 4.334 4.340 -0.001 0.000 0.202 46 Q C 0.945 176.917 176.000 -0.047 0.000 0.978 46 Q CA 1.371 57.141 55.803 -0.056 0.000 0.844 46 Q CB -0.261 28.448 28.738 -0.048 0.000 0.898 46 Q HN 0.649 nan 8.270 nan 0.000 0.426 47 T N -4.023 110.507 114.554 -0.040 0.000 2.896 47 T HA 0.349 4.698 4.350 -0.001 0.000 0.297 47 T C 0.554 175.234 174.700 -0.032 0.000 1.108 47 T CA -0.784 61.296 62.100 -0.034 0.000 1.004 47 T CB 1.936 70.788 68.868 -0.027 0.000 1.159 47 T HN -0.019 nan 8.240 nan 0.000 0.499 48 E N 0.481 120.664 120.200 -0.028 0.000 2.118 48 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 48 E C 1.253 177.839 176.600 -0.024 0.000 0.992 48 E CA 1.469 57.854 56.400 -0.026 0.000 0.804 48 E CB -0.019 29.667 29.700 -0.022 0.000 0.741 48 E HN 0.622 nan 8.360 nan 0.000 0.458 49 D N 0.745 121.132 120.400 -0.022 0.000 2.117 49 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 49 D C 2.090 178.377 176.300 -0.022 0.000 0.987 49 D CA 0.915 54.904 54.000 -0.020 0.000 0.829 49 D CB -0.104 40.686 40.800 -0.017 0.000 0.961 49 D HN 0.214 nan 8.370 nan 0.000 0.460 50 I N 0.935 121.491 120.570 -0.024 0.000 2.179 50 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 50 I C 2.537 178.635 176.117 -0.031 0.000 1.088 50 I CA 0.730 62.014 61.300 -0.026 0.000 1.357 50 I CB -0.190 37.793 38.000 -0.029 0.000 1.051 50 I HN -0.032 nan 8.210 nan 0.000 0.409 51 L N 0.472 121.675 121.223 -0.033 0.000 2.083 51 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 51 L C 2.853 179.705 176.870 -0.031 0.000 1.083 51 L CA 1.290 56.108 54.840 -0.036 0.000 0.752 51 L CB -0.715 41.322 42.059 -0.037 0.000 0.899 51 L HN 0.246 nan 8.230 nan 0.000 0.433 52 A N 0.025 122.829 122.820 -0.026 0.000 1.902 52 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 52 A C 2.415 179.986 177.584 -0.022 0.000 1.181 52 A CA 2.030 54.053 52.037 -0.022 0.000 0.623 52 A CB -0.422 18.567 19.000 -0.019 0.000 0.818 52 A HN 0.339 nan 8.150 nan 0.000 0.443 53 K N -0.295 120.091 120.400 -0.022 0.000 2.062 53 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 53 K C 2.219 178.803 176.600 -0.026 0.000 1.051 53 K CA 1.432 57.706 56.287 -0.022 0.000 0.941 53 K CB -0.171 32.316 32.500 -0.021 0.000 0.719 53 K HN 0.425 nan 8.250 nan 0.000 0.440 54 S N 1.196 116.877 115.700 -0.031 0.000 2.370 54 S HA -0.107 4.362 4.470 -0.001 0.000 0.226 54 S C 1.738 176.317 174.600 -0.035 0.000 1.033 54 S CA 1.112 59.289 58.200 -0.037 0.000 1.011 54 S CB -0.127 63.046 63.200 -0.045 0.000 0.852 54 S HN 0.279 nan 8.310 nan 0.000 0.457 55 K N 1.172 121.553 120.400 -0.033 0.000 2.147 55 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 55 K C 2.166 178.752 176.600 -0.023 0.000 1.049 55 K CA 0.908 57.177 56.287 -0.031 0.000 0.936 55 K CB -0.218 32.264 32.500 -0.030 0.000 0.722 55 K HN 0.299 nan 8.250 nan 0.000 0.446 56 K N 0.065 120.454 120.400 -0.019 0.000 2.097 56 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 56 K C 2.062 178.657 176.600 -0.009 0.000 1.050 56 K CA 1.320 57.600 56.287 -0.012 0.000 0.938 56 K CB -0.182 32.312 32.500 -0.010 0.000 0.718 56 K HN 0.174 nan 8.250 nan 0.000 0.442 57 G N 1.106 109.897 108.800 -0.014 0.000 2.408 57 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 57 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 57 G C 1.440 176.336 174.900 -0.006 0.000 1.150 57 G CA 0.693 45.786 45.100 -0.012 0.000 0.776 57 G HN 0.242 nan 8.290 nan 0.000 0.542 58 I N 0.331 120.892 120.570 -0.014 0.000 2.394 58 I HA -0.092 4.077 4.170 -0.001 0.000 0.251 58 I C 2.592 178.710 176.117 0.001 0.000 1.136 58 I CA 1.115 62.408 61.300 -0.011 0.000 1.425 58 I CB -0.087 37.895 38.000 -0.030 0.000 1.079 58 I HN 0.292 nan 8.210 nan 0.000 0.425 59 E N 1.208 121.407 120.200 -0.002 0.000 2.072 59 E HA -0.216 4.134 4.350 -0.001 0.000 0.190 59 E C 1.955 178.572 176.600 0.029 0.000 0.982 59 E CA 1.090 57.494 56.400 0.007 0.000 0.803 59 E CB 0.146 29.847 29.700 0.001 0.000 0.755 59 E HN 0.503 nan 8.360 nan 0.000 0.453 60 E N 0.151 120.366 120.200 0.026 0.000 2.047 60 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 60 E C 2.168 178.799 176.600 0.052 0.000 0.987 60 E CA 1.095 57.517 56.400 0.036 0.000 0.799 60 E CB -0.162 29.554 29.700 0.026 0.000 0.752 60 E HN 0.093 nan 8.360 nan 0.000 0.449 61 S N 0.819 116.549 115.700 0.049 0.000 2.368 61 S HA -0.132 4.337 4.470 -0.001 0.000 0.225 61 S C 2.064 176.724 174.600 0.100 0.000 1.030 61 S CA 0.816 59.055 58.200 0.066 0.000 0.999 61 S CB -0.222 63.010 63.200 0.053 0.000 0.844 61 S HN 0.165 nan 8.310 nan 0.000 0.459 62 L N 0.782 122.070 121.223 0.108 0.000 2.042 62 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 62 L C 2.949 179.953 176.870 0.223 0.000 1.076 62 L CA 1.519 56.473 54.840 0.190 0.000 0.749 62 L CB -0.494 41.635 42.059 0.117 0.000 0.893 62 L HN 0.320 nan 8.230 nan 0.000 0.432 63 R N 0.096 120.683 120.500 0.146 0.000 2.096 63 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 63 R C 2.294 178.665 176.300 0.118 0.000 1.127 63 R CA 1.245 57.425 56.100 0.133 0.000 0.968 63 R CB -0.212 30.140 30.300 0.088 0.000 0.861 63 R HN 0.377 nan 8.270 nan 0.000 0.440 64 K N 0.197 120.655 120.400 0.098 0.000 2.057 64 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 64 K C 2.073 178.713 176.600 0.067 0.000 1.049 64 K CA 1.271 57.603 56.287 0.074 0.000 0.931 64 K CB -0.092 32.448 32.500 0.067 0.000 0.714 64 K HN -0.017 nan 8.250 nan 0.000 0.440 65 V N 1.415 121.385 119.914 0.093 0.000 2.343 65 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 65 V C 2.342 178.431 176.094 -0.008 0.000 1.051 65 V CA 2.063 64.392 62.300 0.047 0.000 1.036 65 V CB -0.677 31.221 31.823 0.125 0.000 0.654 65 V HN 0.366 nan 8.190 nan 0.000 0.451 66 A N -0.269 122.621 122.820 0.117 0.000 1.873 66 A HA -0.161 4.158 4.320 -0.001 0.000 0.215 66 A C 2.054 179.714 177.584 0.126 0.000 1.186 66 A CA 1.326 53.476 52.037 0.188 0.000 0.616 66 A CB -0.399 18.793 19.000 0.319 0.000 0.823 66 A HN 0.397 nan 8.150 nan 0.000 0.442 67 K N 0.045 120.501 120.400 0.093 0.000 2.585 67 K HA -0.041 4.278 4.320 -0.001 0.000 0.194 67 K C 0.746 177.361 176.600 0.025 0.000 1.037 67 K CA 1.062 57.387 56.287 0.063 0.000 0.964 67 K CB -0.124 32.408 32.500 0.054 0.000 0.787 67 K HN 0.642 nan 8.250 nan 0.000 0.488 68 K N -1.007 119.385 120.400 -0.013 0.000 2.603 68 K HA 0.091 4.410 4.320 -0.001 0.000 0.205 68 K C 1.576 178.089 176.600 -0.146 0.000 1.500 68 K CA -0.102 56.151 56.287 -0.057 0.000 1.059 68 K CB 0.575 33.047 32.500 -0.045 0.000 1.416 68 K HN -0.126 nan 8.250 nan 0.000 0.562 69 K N 0.277 120.516 120.400 -0.268 0.000 2.379 69 K HA 0.124 4.443 4.320 -0.001 0.000 0.194 69 K C -0.325 175.805 176.600 -0.782 0.000 1.031 69 K CA 0.707 56.657 56.287 -0.561 0.000 1.037 69 K CB 0.441 32.457 32.500 -0.806 0.000 0.824 69 K HN -0.036 nan 8.250 nan 0.000 0.516 70 F N -0.587 119.289 119.950 -0.124 0.000 2.733 70 F HA 0.363 4.889 4.527 -0.001 0.000 0.380 70 F C 0.884 176.656 175.800 -0.046 0.000 1.324 70 F CA -0.624 57.324 58.000 -0.087 0.000 1.178 70 F CB 0.501 39.445 39.000 -0.094 0.000 1.093 70 F HN -0.074 nan 8.300 nan 0.000 0.512 71 A N -0.492 122.368 122.820 0.067 0.000 1.978 71 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 71 A C 1.633 179.250 177.584 0.055 0.000 1.170 71 A CA 1.637 53.704 52.037 0.050 0.000 0.636 71 A CB -0.168 18.839 19.000 0.011 0.000 0.810 71 A HN 0.207 nan 8.150 nan 0.000 0.448 72 E N 0.214 120.450 120.200 0.060 0.000 2.542 72 E HA 0.153 4.502 4.350 -0.001 0.000 0.224 72 E C -0.642 175.995 176.600 0.062 0.000 1.110 72 E CA -0.080 56.350 56.400 0.049 0.000 1.350 72 E CB -0.272 29.448 29.700 0.033 0.000 1.302 72 E HN 0.482 nan 8.360 nan 0.000 0.435 73 N N 0.924 119.669 118.700 0.075 0.000 3.506 73 N HA 0.019 4.758 4.740 -0.001 0.000 0.174 73 N C -2.233 173.295 175.510 0.030 0.000 1.488 73 N CA -0.656 52.426 53.050 0.052 0.000 0.834 73 N CB 0.912 39.439 38.487 0.067 0.000 1.677 73 N HN -0.131 nan 8.380 nan 0.000 0.654 74 P HA -0.242 nan 4.420 nan 0.000 0.216 74 P C 1.309 178.596 177.300 -0.022 0.000 1.157 74 P CA 1.270 64.379 63.100 0.015 0.000 0.880 74 P CB 0.573 32.283 31.700 0.017 0.000 0.791 75 K N 0.336 120.715 120.400 -0.036 0.000 2.063 75 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 75 K C 2.142 178.669 176.600 -0.122 0.000 1.048 75 K CA 1.719 57.972 56.287 -0.058 0.000 0.928 75 K CB -0.598 31.875 32.500 -0.045 0.000 0.713 75 K HN 0.007 nan 8.250 nan 0.000 0.442 76 A N 0.344 123.043 122.820 -0.201 0.000 2.066 76 A HA 0.028 4.348 4.320 -0.001 0.000 0.218 76 A C 2.174 179.377 177.584 -0.636 0.000 1.157 76 A CA 1.413 53.178 52.037 -0.454 0.000 0.670 76 A CB -0.690 17.963 19.000 -0.578 0.000 0.804 76 A HN 0.566 nan 8.150 nan 0.000 0.453 77 G N 0.132 108.751 108.800 -0.302 0.000 2.404 77 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.214 77 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.214 77 G C 1.099 176.012 174.900 0.022 0.000 1.189 77 G CA 1.016 46.074 45.100 -0.070 0.000 0.789 77 G HN 0.430 nan 8.290 nan 0.000 0.533 78 D N 1.054 121.448 120.400 -0.009 0.000 2.116 78 D HA -0.111 4.528 4.640 -0.001 0.000 0.193 78 D C 2.412 178.707 176.300 -0.008 0.000 0.998 78 D CA 1.228 55.230 54.000 0.003 0.000 0.836 78 D CB -0.300 40.493 40.800 -0.011 0.000 0.951 78 D HN 0.503 nan 8.370 nan 0.000 0.449 79 E N -0.263 119.911 120.200 -0.044 0.000 2.106 79 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 79 E C 2.018 178.607 176.600 -0.018 0.000 0.984 79 E CA 0.305 56.678 56.400 -0.045 0.000 0.806 79 E CB -0.261 29.397 29.700 -0.070 0.000 0.750 79 E HN 0.231 nan 8.360 nan 0.000 0.458 80 F N 1.765 121.622 119.950 -0.155 0.000 2.095 80 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 80 F C 2.091 177.899 175.800 0.014 0.000 1.104 80 F CA 1.158 59.125 58.000 -0.055 0.000 1.232 80 F CB -0.273 38.731 39.000 0.007 0.000 0.987 80 F HN -0.219 nan 8.300 nan 0.000 0.475 81 V N 0.546 120.455 119.914 -0.009 0.000 2.244 81 V HA -0.248 3.871 4.120 -0.001 0.000 0.244 81 V C 2.785 178.804 176.094 -0.126 0.000 1.042 81 V CA 2.522 64.774 62.300 -0.079 0.000 1.006 81 V CB -1.650 30.201 31.823 0.047 0.000 0.641 81 V HN 0.481 nan 8.190 nan 0.000 0.446 82 E N 0.380 120.536 120.200 -0.072 0.000 2.038 82 E HA -0.347 4.002 4.350 -0.001 0.000 0.195 82 E C 2.232 178.777 176.600 -0.092 0.000 1.000 82 E CA 2.085 58.445 56.400 -0.066 0.000 0.803 82 E CB -0.700 28.975 29.700 -0.041 0.000 0.750 82 E HN 0.650 nan 8.360 nan 0.000 0.448 83 K N -0.378 119.958 120.400 -0.106 0.000 2.152 83 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 83 K C 2.375 178.887 176.600 -0.146 0.000 1.048 83 K CA 1.814 58.038 56.287 -0.105 0.000 0.933 83 K CB -0.285 32.164 32.500 -0.086 0.000 0.721 83 K HN 0.446 nan 8.250 nan 0.000 0.447 84 T N 1.280 115.687 114.554 -0.245 0.000 2.809 84 T HA -0.005 4.345 4.350 -0.001 0.000 0.260 84 T C 1.780 176.387 174.700 -0.155 0.000 1.039 84 T CA 0.818 62.764 62.100 -0.256 0.000 1.141 84 T CB -0.060 68.528 68.868 -0.466 0.000 0.869 84 T HN 0.118 nan 8.240 nan 0.000 0.437 85 L N 1.828 122.970 121.223 -0.136 0.000 2.017 85 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 85 L C 2.744 179.575 176.870 -0.066 0.000 1.073 85 L CA 1.526 56.315 54.840 -0.086 0.000 0.745 85 L CB -0.745 41.274 42.059 -0.067 0.000 0.894 85 L HN 0.372 nan 8.230 nan 0.000 0.432 86 S N -2.250 113.413 115.700 -0.063 0.000 2.603 86 S HA -0.074 4.395 4.470 -0.001 0.000 0.229 86 S C 1.388 175.964 174.600 -0.041 0.000 0.972 86 S CA 0.972 59.146 58.200 -0.044 0.000 0.935 86 S CB -0.323 62.854 63.200 -0.038 0.000 0.769 86 S HN 0.337 nan 8.310 nan 0.000 0.536 87 T N 1.542 116.065 114.554 -0.052 0.000 3.054 87 T HA 0.415 4.765 4.350 -0.001 0.000 0.255 87 T C 0.267 174.941 174.700 -0.045 0.000 1.035 87 T CA -0.126 61.948 62.100 -0.042 0.000 0.941 87 T CB -0.104 68.736 68.868 -0.046 0.000 1.026 87 T HN 0.420 nan 8.240 nan 0.000 0.533 88 I N 2.369 122.909 120.570 -0.050 0.000 2.337 88 I HA 0.515 4.684 4.170 -0.001 0.000 0.285 88 I C 0.371 176.463 176.117 -0.041 0.000 1.041 88 I CA -0.904 60.365 61.300 -0.052 0.000 1.199 88 I CB 0.921 38.887 38.000 -0.057 0.000 1.370 88 I HN 0.063 nan 8.210 nan 0.000 0.470 89 A N 4.707 127.506 122.820 -0.034 0.000 2.287 89 A HA 0.787 5.107 4.320 -0.001 0.000 0.273 89 A C 0.299 177.868 177.584 -0.026 0.000 1.091 89 A CA -0.251 51.775 52.037 -0.019 0.000 0.817 89 A CB 0.675 19.677 19.000 0.002 0.000 1.069 89 A HN 0.673 nan 8.150 nan 0.000 0.492 90 T N -1.779 112.762 114.554 -0.022 0.000 2.907 90 T HA 0.736 5.085 4.350 -0.001 0.000 0.292 90 T C -0.386 174.298 174.700 -0.026 0.000 1.043 90 T CA -0.183 61.900 62.100 -0.029 0.000 1.003 90 T CB 1.522 70.370 68.868 -0.032 0.000 1.084 90 T HN 1.470 nan 8.240 nan 0.000 0.483 91 S N -0.157 115.522 115.700 -0.036 0.000 2.570 91 S HA 0.596 5.065 4.470 -0.001 0.000 0.270 91 S C 0.510 175.078 174.600 -0.053 0.000 1.149 91 S CA -0.078 58.099 58.200 -0.039 0.000 0.837 91 S CB 1.497 64.675 63.200 -0.037 0.000 1.124 91 S HN 1.209 nan 8.310 nan 0.000 0.465 92 T N -0.861 113.659 114.554 -0.056 0.000 3.054 92 T HA 0.344 4.693 4.350 -0.001 0.000 0.255 92 T C -0.271 174.378 174.700 -0.084 0.000 1.035 92 T CA -0.037 62.024 62.100 -0.065 0.000 0.941 92 T CB -0.087 68.749 68.868 -0.053 0.000 1.026 92 T HN 0.470 nan 8.240 nan 0.000 0.533 93 D N 0.487 120.831 120.400 -0.095 0.000 2.478 93 D HA 0.543 5.182 4.640 -0.001 0.000 0.240 93 D C 0.805 177.016 176.300 -0.148 0.000 1.364 93 D CA -0.396 53.525 54.000 -0.133 0.000 0.987 93 D CB 1.646 42.366 40.800 -0.134 0.000 1.328 93 D HN 0.061 nan 8.370 nan 0.000 0.584 94 A N 2.996 125.714 122.820 -0.170 0.000 2.067 94 A HA 0.066 4.385 4.320 -0.001 0.000 0.219 94 A C 2.054 179.520 177.584 -0.196 0.000 1.158 94 A CA 1.660 53.601 52.037 -0.159 0.000 0.661 94 A CB -0.191 18.703 19.000 -0.178 0.000 0.801 94 A HN 0.598 nan 8.150 nan 0.000 0.452 95 A N 0.517 123.130 122.820 -0.345 0.000 1.978 95 A HA -0.111 4.209 4.320 -0.001 0.000 0.220 95 A C 2.390 179.787 177.584 -0.313 0.000 1.170 95 A CA 2.120 53.790 52.037 -0.612 0.000 0.636 95 A CB -0.835 17.341 19.000 -1.372 0.000 0.810 95 A HN 1.029 nan 8.150 nan 0.000 0.448 96 S N -1.199 114.391 115.700 -0.183 0.000 2.522 96 S HA 0.060 4.529 4.470 -0.001 0.000 0.227 96 S C 1.327 175.933 174.600 0.010 0.000 0.986 96 S CA 1.065 59.240 58.200 -0.043 0.000 0.929 96 S CB -0.048 63.127 63.200 -0.043 0.000 0.769 96 S HN 0.249 nan 8.310 nan 0.000 0.529 97 V N 1.393 121.304 119.914 -0.004 0.000 3.048 97 V HA 0.077 4.196 4.120 -0.001 0.000 0.241 97 V C 2.377 178.495 176.094 0.041 0.000 1.129 97 V CA 0.813 63.129 62.300 0.026 0.000 1.128 97 V CB 0.161 32.007 31.823 0.037 0.000 0.849 97 V HN 0.546 nan 8.190 nan 0.000 0.475 98 V N -1.211 118.735 119.914 0.053 0.000 3.330 98 V HA -0.194 3.925 4.120 -0.001 0.000 0.273 98 V C 2.073 178.248 176.094 0.136 0.000 1.179 98 V CA 2.161 64.513 62.300 0.087 0.000 1.174 98 V CB -1.489 30.391 31.823 0.095 0.000 0.794 98 V HN 0.672 nan 8.190 nan 0.000 0.527 99 H N 2.023 121.135 119.070 0.070 0.000 2.529 99 H HA 0.139 4.694 4.556 -0.001 0.000 0.277 99 H C 1.602 176.940 175.328 0.016 0.000 0.999 99 H CA 1.094 57.185 56.048 0.072 0.000 1.256 99 H CB 0.124 29.942 29.762 0.093 0.000 1.402 99 H HN 0.744 nan 8.280 nan 0.000 0.566 100 S N -0.989 114.686 115.700 -0.042 0.000 2.617 100 S HA 0.243 4.713 4.470 -0.001 0.000 0.237 100 S C -0.078 174.375 174.600 -0.244 0.000 1.142 100 S CA -0.541 57.588 58.200 -0.118 0.000 1.167 100 S CB 0.379 63.529 63.200 -0.083 0.000 1.068 100 S HN 0.167 nan 8.310 nan 0.000 0.470 101 T N 0.215 114.671 114.554 -0.162 0.000 2.924 101 T HA 0.443 4.792 4.350 -0.001 0.000 0.291 101 T C -0.152 174.564 174.700 0.025 0.000 1.045 101 T CA -0.540 61.520 62.100 -0.066 0.000 1.015 101 T CB 1.564 70.511 68.868 0.132 0.000 1.103 101 T HN 0.192 nan 8.240 nan 0.000 0.496 102 D N 1.035 121.519 120.400 0.140 0.000 2.301 102 D HA 0.170 4.810 4.640 -0.001 0.000 0.206 102 D C 0.139 176.442 176.300 0.004 0.000 0.979 102 D CA 0.383 54.453 54.000 0.116 0.000 0.874 102 D CB 0.638 41.532 40.800 0.158 0.000 0.968 102 D HN 0.216 nan 8.370 nan 0.000 0.510 103 L N 0.567 121.780 121.223 -0.016 0.000 2.482 103 L HA 0.365 4.704 4.340 -0.001 0.000 0.263 103 L C -1.680 175.160 176.870 -0.051 0.000 0.957 103 L CA -0.762 54.033 54.840 -0.076 0.000 0.836 103 L CB 2.576 44.469 42.059 -0.276 0.000 1.324 103 L HN -0.355 nan 8.230 nan 0.000 0.406 104 V N 5.217 125.117 119.914 -0.024 0.000 2.384 104 V HA 0.552 4.672 4.120 -0.001 0.000 0.287 104 V C -0.603 175.452 176.094 -0.065 0.000 1.020 104 V CA -0.577 61.674 62.300 -0.081 0.000 0.850 104 V CB 1.776 33.460 31.823 -0.232 0.000 0.987 104 V HN 0.530 nan 8.190 nan 0.000 0.436 105 V N 4.709 124.589 119.914 -0.055 0.000 2.334 105 V HA 0.396 4.515 4.120 -0.001 0.000 0.281 105 V C 0.140 176.224 176.094 -0.017 0.000 1.016 105 V CA -0.588 61.711 62.300 -0.002 0.000 0.832 105 V CB 1.586 33.420 31.823 0.018 0.000 0.999 105 V HN 0.850 nan 8.190 nan 0.000 0.439 106 E N 4.362 124.595 120.200 0.055 0.000 2.200 106 E HA 0.603 4.952 4.350 -0.001 0.000 0.283 106 E C -0.338 176.261 176.600 -0.001 0.000 1.015 106 E CA -0.394 56.004 56.400 -0.004 0.000 0.819 106 E CB 1.814 31.554 29.700 0.068 0.000 1.081 106 E HN 0.737 nan 8.360 nan 0.000 0.397 107 A N 6.611 129.393 122.820 -0.064 0.000 3.365 107 A HA 0.311 4.631 4.320 -0.001 0.000 0.258 107 A C -0.067 177.470 177.584 -0.079 0.000 0.964 107 A CA -0.565 51.434 52.037 -0.064 0.000 0.988 107 A CB -0.551 18.399 19.000 -0.083 0.000 1.193 107 A HN 0.599 nan 8.150 nan 0.000 0.508 108 I N -2.942 117.579 120.570 -0.081 0.000 3.449 108 I HA 0.749 4.918 4.170 -0.001 0.000 0.294 108 I C 0.633 176.707 176.117 -0.071 0.000 1.163 108 I CA -1.348 59.899 61.300 -0.088 0.000 1.010 108 I CB 1.138 39.065 38.000 -0.120 0.000 1.307 108 I HN -0.048 nan 8.210 nan 0.000 0.518 109 V N 2.003 121.871 119.914 -0.076 0.000 2.931 109 V HA -0.180 3.939 4.120 -0.001 0.000 0.290 109 V C 0.569 176.606 176.094 -0.096 0.000 1.315 109 V CA 0.643 62.896 62.300 -0.079 0.000 1.393 109 V CB 0.078 31.818 31.823 -0.139 0.000 0.887 109 V HN 0.918 nan 8.190 nan 0.000 0.520 110 E N 6.197 126.362 120.200 -0.058 0.000 1.814 110 E HA 0.212 4.561 4.350 -0.001 0.000 0.264 110 E C -0.276 176.202 176.600 -0.204 0.000 1.179 110 E CA 0.266 56.632 56.400 -0.056 0.000 0.972 110 E CB -0.209 29.527 29.700 0.060 0.000 1.077 110 E HN 0.671 nan 8.360 nan 0.000 0.417 111 N N 4.714 123.307 118.700 -0.179 0.000 2.542 111 N HA 0.020 4.759 4.740 -0.001 0.000 0.288 111 N C 0.043 175.496 175.510 -0.096 0.000 1.115 111 N CA -0.401 52.526 53.050 -0.205 0.000 0.924 111 N CB 1.092 39.400 38.487 -0.299 0.000 1.526 111 N HN 0.414 nan 8.380 nan 0.000 0.515 112 L N 5.047 126.235 121.223 -0.058 0.000 2.043 112 L HA -0.074 4.265 4.340 -0.001 0.000 0.212 112 L C 2.323 179.190 176.870 -0.005 0.000 1.075 112 L CA 2.020 56.856 54.840 -0.007 0.000 0.752 112 L CB -0.372 41.687 42.059 0.001 0.000 0.891 112 L HN 0.691 nan 8.230 nan 0.000 0.432 113 K N -1.036 119.343 120.400 -0.035 0.000 1.985 113 K HA -0.154 4.165 4.320 -0.001 0.000 0.210 113 K C 1.894 178.475 176.600 -0.032 0.000 1.047 113 K CA 2.132 58.401 56.287 -0.029 0.000 0.932 113 K CB -0.248 32.224 32.500 -0.046 0.000 0.716 113 K HN 0.268 nan 8.250 nan 0.000 0.439 114 V N 1.826 121.702 119.914 -0.064 0.000 2.332 114 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 114 V C 2.272 178.325 176.094 -0.068 0.000 1.055 114 V CA 1.942 64.197 62.300 -0.077 0.000 1.038 114 V CB -0.450 31.306 31.823 -0.111 0.000 0.651 114 V HN 0.368 nan 8.190 nan 0.000 0.450 115 K N 0.219 120.599 120.400 -0.034 0.000 2.026 115 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 115 K C 2.010 178.677 176.600 0.112 0.000 1.048 115 K CA 1.877 58.172 56.287 0.014 0.000 0.929 115 K CB -0.329 32.247 32.500 0.126 0.000 0.713 115 K HN 0.591 nan 8.250 nan 0.000 0.439 116 N N 0.623 119.403 118.700 0.133 0.000 2.120 116 N HA -0.200 4.539 4.740 -0.001 0.000 0.188 116 N C 1.895 177.481 175.510 0.126 0.000 1.024 116 N CA 0.754 53.906 53.050 0.171 0.000 0.852 116 N CB -0.001 38.541 38.487 0.092 0.000 1.003 116 N HN 0.284 nan 8.380 nan 0.000 0.424 117 E N 1.234 121.462 120.200 0.047 0.000 2.058 117 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 117 E C 2.097 178.699 176.600 0.004 0.000 0.997 117 E CA 0.901 57.314 56.400 0.021 0.000 0.801 117 E CB -0.023 29.669 29.700 -0.015 0.000 0.746 117 E HN 0.179 nan 8.360 nan 0.000 0.450 118 L N 0.144 121.321 121.223 -0.077 0.000 1.989 118 L HA -0.161 4.178 4.340 -0.001 0.000 0.211 118 L C 2.108 178.885 176.870 -0.156 0.000 1.071 118 L CA 1.828 56.546 54.840 -0.205 0.000 0.749 118 L CB -0.697 41.110 42.059 -0.421 0.000 0.890 118 L HN 0.150 nan 8.230 nan 0.000 0.431 119 F N 0.161 120.146 119.950 0.059 0.000 2.293 119 F HA -0.104 4.422 4.527 -0.002 0.000 0.300 119 F C 2.516 178.453 175.800 0.228 0.000 1.086 119 F CA 1.471 59.562 58.000 0.151 0.000 1.375 119 F CB -0.709 38.477 39.000 0.310 0.000 1.045 119 F HN 0.162 nan 8.300 nan 0.000 0.516 120 K N 0.579 121.171 120.400 0.319 0.000 2.026 120 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 120 K C 2.468 179.211 176.600 0.238 0.000 1.048 120 K CA 1.366 57.796 56.287 0.239 0.000 0.929 120 K CB -0.105 32.485 32.500 0.149 0.000 0.713 120 K HN 0.122 nan 8.250 nan 0.000 0.439 121 R N 0.685 121.303 120.500 0.196 0.000 2.062 121 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 121 R C 2.390 178.894 176.300 0.341 0.000 1.136 121 R CA 1.416 57.652 56.100 0.227 0.000 0.948 121 R CB -0.328 30.035 30.300 0.105 0.000 0.845 121 R HN 0.222 nan 8.270 nan 0.000 0.430 122 L N 0.871 122.235 121.223 0.233 0.000 2.127 122 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 122 L C 2.131 179.330 176.870 0.548 0.000 1.089 122 L CA 1.378 56.382 54.840 0.273 0.000 0.757 122 L CB -0.557 41.506 42.059 0.006 0.000 0.899 122 L HN 0.295 nan 8.230 nan 0.000 0.434 123 D N 0.323 121.085 120.400 0.603 0.000 2.265 123 D HA -0.179 4.460 4.640 -0.001 0.000 0.208 123 D C 2.020 178.501 176.300 0.301 0.000 0.977 123 D CA 1.252 55.558 54.000 0.511 0.000 0.871 123 D CB 0.204 41.238 40.800 0.391 0.000 0.925 123 D HN 0.245 nan 8.370 nan 0.000 0.485 124 K N -1.271 119.315 120.400 0.310 0.000 2.166 124 K HA 0.018 4.337 4.320 -0.001 0.000 0.201 124 K C 1.702 178.348 176.600 0.077 0.000 1.052 124 K CA 0.587 56.948 56.287 0.123 0.000 0.969 124 K CB -0.039 32.464 32.500 0.004 0.000 0.761 124 K HN 0.155 nan 8.250 nan 0.000 0.459 125 F N 1.549 121.592 119.950 0.155 0.000 2.416 125 F HA 0.166 4.692 4.527 -0.001 0.000 0.296 125 F C 1.219 177.199 175.800 0.301 0.000 1.099 125 F CA -0.357 57.749 58.000 0.176 0.000 1.427 125 F CB -0.346 38.721 39.000 0.112 0.000 1.079 125 F HN -0.145 nan 8.300 nan 0.000 0.536 126 A N 0.958 124.043 122.820 0.441 0.000 2.462 126 A HA 0.552 4.871 4.320 -0.001 0.000 0.243 126 A C 0.677 178.304 177.584 0.073 0.000 1.076 126 A CA -0.197 52.013 52.037 0.289 0.000 0.773 126 A CB -0.279 18.994 19.000 0.455 0.000 1.010 126 A HN 0.281 nan 8.150 nan 0.000 0.493 127 A N 0.881 123.614 122.820 -0.146 0.000 2.521 127 A HA 0.154 4.473 4.320 -0.001 0.000 0.237 127 A C 1.222 178.685 177.584 -0.201 0.000 1.087 127 A CA 0.672 52.531 52.037 -0.297 0.000 0.777 127 A CB -0.090 18.698 19.000 -0.354 0.000 1.035 127 A HN 1.032 nan 8.150 nan 0.000 0.510 128 E N -0.191 119.943 120.200 -0.109 0.000 2.077 128 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 128 E C 1.606 178.161 176.600 -0.075 0.000 0.989 128 E CA 1.601 57.964 56.400 -0.062 0.000 0.800 128 E CB -0.198 29.502 29.700 -0.000 0.000 0.746 128 E HN 0.934 nan 8.360 nan 0.000 0.452 129 H N -0.722 118.307 119.070 -0.068 0.000 2.502 129 H HA 0.069 4.624 4.556 -0.001 0.000 0.283 129 H C 0.368 175.663 175.328 -0.054 0.000 1.015 129 H CA 0.791 56.806 56.048 -0.057 0.000 1.298 129 H CB -0.776 28.960 29.762 -0.042 0.000 1.411 129 H HN -0.139 nan 8.280 nan 0.000 0.556 130 T N 2.981 117.136 114.554 -0.665 0.000 2.903 130 T HA 0.068 4.417 4.350 -0.001 0.000 0.299 130 T C 0.687 175.298 174.700 -0.148 0.000 1.041 130 T CA 0.429 62.317 62.100 -0.354 0.000 1.138 130 T CB 0.501 69.279 68.868 -0.149 0.000 1.040 130 T HN 0.217 nan 8.240 nan 0.000 0.524 131 I N 3.240 123.796 120.570 -0.023 0.000 2.437 131 I HA 0.382 4.551 4.170 -0.001 0.000 0.298 131 I C -0.394 175.845 176.117 0.204 0.000 0.984 131 I CA -0.745 60.551 61.300 -0.006 0.000 1.214 131 I CB 1.071 39.053 38.000 -0.031 0.000 1.365 131 I HN 0.399 nan 8.210 nan 0.000 0.469 132 F N 4.115 123.875 119.950 -0.316 0.000 2.427 132 F HA 0.665 5.191 4.527 -0.001 0.000 0.346 132 F C 0.361 175.634 175.800 -0.879 0.000 1.120 132 F CA -1.359 56.299 58.000 -0.570 0.000 1.033 132 F CB 1.576 40.089 39.000 -0.811 0.000 1.126 132 F HN 0.374 nan 8.300 nan 0.000 0.462 133 A N 2.094 124.668 122.820 -0.409 0.000 2.374 133 A HA 0.637 4.957 4.320 -0.001 0.000 0.305 133 A C -0.779 176.751 177.584 -0.090 0.000 1.053 133 A CA -0.654 51.199 52.037 -0.307 0.000 0.726 133 A CB 1.708 20.662 19.000 -0.076 0.000 1.229 133 A HN 0.568 nan 8.150 nan 0.000 0.431 134 S N 0.747 116.444 115.700 -0.004 0.000 2.475 134 S HA 0.379 4.848 4.470 -0.001 0.000 0.298 134 S C 0.274 174.967 174.600 0.154 0.000 1.119 134 S CA -0.514 57.811 58.200 0.207 0.000 1.085 134 S CB 0.766 64.187 63.200 0.370 0.000 1.028 134 S HN 0.753 nan 8.310 nan 0.000 0.489 135 N N 3.226 121.995 118.700 0.115 0.000 2.327 135 N HA 0.085 4.824 4.740 -0.001 0.000 0.231 135 N C 0.138 175.607 175.510 -0.070 0.000 1.130 135 N CA -0.041 53.020 53.050 0.018 0.000 0.845 135 N CB 0.184 38.682 38.487 0.019 0.000 1.073 135 N HN 0.551 nan 8.380 nan 0.000 0.496 136 T N -1.003 113.609 114.554 0.096 0.000 2.934 136 T HA 0.030 4.379 4.350 -0.001 0.000 0.306 136 T C 1.161 175.959 174.700 0.163 0.000 1.042 136 T CA 0.191 62.367 62.100 0.128 0.000 1.145 136 T CB 0.520 69.525 68.868 0.228 0.000 0.982 136 T HN 0.285 nan 8.240 nan 0.000 0.544 137 S N 2.543 118.276 115.700 0.055 0.000 2.377 137 S HA -0.027 4.443 4.470 -0.001 0.000 0.223 137 S C 2.001 176.692 174.600 0.153 0.000 1.030 137 S CA 1.114 59.393 58.200 0.133 0.000 0.970 137 S CB 0.031 63.242 63.200 0.020 0.000 0.830 137 S HN 0.923 nan 8.310 nan 0.000 0.473 138 S N -0.432 115.270 115.700 0.003 0.000 2.687 138 S HA 0.398 4.867 4.470 -0.001 0.000 0.247 138 S C 0.206 174.832 174.600 0.045 0.000 1.050 138 S CA -0.479 57.711 58.200 -0.017 0.000 1.063 138 S CB -0.171 62.766 63.200 -0.439 0.000 1.039 138 S HN 0.198 nan 8.310 nan 0.000 0.580 139 L N 2.238 123.483 121.223 0.037 0.000 2.418 139 L HA 0.424 4.763 4.340 -0.001 0.000 0.265 139 L C 0.534 177.463 176.870 0.098 0.000 1.143 139 L CA -0.564 54.323 54.840 0.079 0.000 0.809 139 L CB 0.755 42.871 42.059 0.094 0.000 1.124 139 L HN 0.277 nan 8.230 nan 0.000 0.456 140 Q N 1.751 121.608 119.800 0.094 0.000 2.286 140 Q HA 0.070 4.409 4.340 -0.001 0.000 0.267 140 Q C 0.864 176.964 176.000 0.167 0.000 1.028 140 Q CA -0.547 55.330 55.803 0.123 0.000 0.901 140 Q CB 0.927 29.706 28.738 0.070 0.000 1.183 140 Q HN 0.531 nan 8.270 nan 0.000 0.392 141 I N 3.532 124.265 120.570 0.271 0.000 2.248 141 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 141 I C 1.907 178.043 176.117 0.031 0.000 1.107 141 I CA 1.384 62.820 61.300 0.226 0.000 1.373 141 I CB -1.468 36.705 38.000 0.288 0.000 1.055 141 I HN 0.690 nan 8.210 nan 0.000 0.418 142 T N 0.746 115.318 114.554 0.031 0.000 2.759 142 T HA -0.141 4.208 4.350 -0.001 0.000 0.269 142 T C 2.063 176.704 174.700 -0.099 0.000 1.042 142 T CA 1.787 63.859 62.100 -0.047 0.000 1.140 142 T CB -0.179 68.686 68.868 -0.005 0.000 0.864 142 T HN 0.308 nan 8.240 nan 0.000 0.455 143 S N 0.543 116.214 115.700 -0.048 0.000 2.447 143 S HA 0.117 4.586 4.470 -0.001 0.000 0.233 143 S C 1.875 176.423 174.600 -0.086 0.000 1.006 143 S CA 0.596 58.768 58.200 -0.047 0.000 0.957 143 S CB -0.233 62.967 63.200 0.000 0.000 0.773 143 S HN 0.473 nan 8.310 nan 0.000 0.507 144 I N 0.882 121.361 120.570 -0.153 0.000 2.628 144 I HA 0.046 4.215 4.170 -0.001 0.000 0.255 144 I C 2.591 178.326 176.117 -0.637 0.000 1.119 144 I CA 0.633 61.808 61.300 -0.208 0.000 1.448 144 I CB -0.440 37.541 38.000 -0.030 0.000 1.133 144 I HN 0.215 nan 8.210 nan 0.000 0.438 145 A N 1.182 123.358 122.820 -1.075 0.000 1.978 145 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 145 A C 1.842 179.125 177.584 -0.500 0.000 1.170 145 A CA 1.599 52.843 52.037 -1.322 0.000 0.636 145 A CB -0.635 17.840 19.000 -0.876 0.000 0.810 145 A HN 0.409 nan 8.150 nan 0.000 0.448 146 N N 0.192 118.714 118.700 -0.297 0.000 2.571 146 N HA 0.017 4.756 4.740 -0.001 0.000 0.189 146 N C 1.321 176.785 175.510 -0.076 0.000 1.154 146 N CA 0.946 53.912 53.050 -0.140 0.000 0.907 146 N CB -0.197 38.234 38.487 -0.093 0.000 0.977 146 N HN 0.511 nan 8.380 nan 0.000 0.449 147 A N 0.061 122.840 122.820 -0.069 0.000 2.251 147 A HA 0.064 4.383 4.320 -0.001 0.000 0.209 147 A C 1.232 178.864 177.584 0.081 0.000 1.187 147 A CA 0.420 52.476 52.037 0.032 0.000 0.823 147 A CB -0.065 18.993 19.000 0.096 0.000 0.846 147 A HN 0.333 nan 8.150 nan 0.000 0.486 148 T N -4.454 110.123 114.554 0.038 0.000 2.773 148 T HA 0.509 4.858 4.350 -0.001 0.000 0.278 148 T C 0.234 174.944 174.700 0.016 0.000 1.011 148 T CA 0.353 62.503 62.100 0.084 0.000 1.014 148 T CB 1.456 70.418 68.868 0.157 0.000 1.293 148 T HN 0.335 nan 8.240 nan 0.000 0.554 149 T N -2.295 112.265 114.554 0.010 0.000 3.339 149 T HA 0.362 4.711 4.350 -0.001 0.000 0.292 149 T C 0.610 175.288 174.700 -0.037 0.000 1.012 149 T CA -0.635 61.458 62.100 -0.013 0.000 0.937 149 T CB -0.244 68.622 68.868 -0.004 0.000 1.164 149 T HN 0.684 nan 8.240 nan 0.000 0.509 150 R N 0.363 120.832 120.500 -0.052 0.000 2.613 150 R HA 0.257 4.596 4.340 -0.001 0.000 0.361 150 R C 1.063 177.344 176.300 -0.032 0.000 1.072 150 R CA -0.079 55.958 56.100 -0.106 0.000 1.089 150 R CB 0.116 30.241 30.300 -0.292 0.000 1.343 150 R HN 0.164 nan 8.270 nan 0.000 0.571 151 Q N 1.165 120.961 119.800 -0.006 0.000 2.118 151 Q HA -0.262 4.077 4.340 -0.001 0.000 0.211 151 Q C 1.410 177.443 176.000 0.054 0.000 0.998 151 Q CA 2.543 58.360 55.803 0.024 0.000 0.872 151 Q CB -0.178 28.548 28.738 -0.020 0.000 0.925 151 Q HN 0.523 nan 8.270 nan 0.000 0.414 152 D N -0.362 120.049 120.400 0.018 0.000 2.311 152 D HA -0.204 4.435 4.640 -0.001 0.000 0.212 152 D C 0.652 176.968 176.300 0.027 0.000 0.972 152 D CA 1.002 55.015 54.000 0.022 0.000 0.887 152 D CB -0.074 40.729 40.800 0.005 0.000 0.915 152 D HN 0.172 nan 8.370 nan 0.000 0.497 153 R N -1.126 119.378 120.500 0.006 0.000 2.652 153 R HA 0.293 4.632 4.340 -0.001 0.000 0.372 153 R C -0.960 175.332 176.300 -0.012 0.000 1.104 153 R CA -0.414 55.669 56.100 -0.028 0.000 1.072 153 R CB 0.083 30.313 30.300 -0.117 0.000 1.367 153 R HN 0.025 nan 8.270 nan 0.000 0.577 154 F N 0.344 120.256 119.950 -0.063 0.000 2.520 154 F HA 0.791 5.317 4.527 -0.002 0.000 0.322 154 F C -0.545 175.247 175.800 -0.012 0.000 1.103 154 F CA -1.149 56.822 58.000 -0.048 0.000 0.926 154 F CB 1.531 40.476 39.000 -0.091 0.000 1.154 154 F HN 0.059 nan 8.300 nan 0.000 0.453 155 A N 2.603 125.487 122.820 0.106 0.000 2.536 155 A HA 0.741 5.060 4.320 -0.001 0.000 0.293 155 A C -1.212 176.428 177.584 0.093 0.000 1.119 155 A CA -0.379 51.760 52.037 0.171 0.000 0.654 155 A CB 0.694 19.760 19.000 0.110 0.000 1.291 155 A HN 1.163 nan 8.150 nan 0.000 0.439 156 G N -0.714 108.139 108.800 0.087 0.000 2.343 156 G HA2 0.602 4.561 3.960 -0.001 0.000 0.319 156 G HA3 0.602 4.561 3.960 -0.001 0.000 0.319 156 G C -1.402 173.483 174.900 -0.026 0.000 1.126 156 G CA -0.274 44.843 45.100 0.029 0.000 0.889 156 G HN 1.072 nan 8.290 nan 0.000 0.457 157 L N 3.022 124.251 121.223 0.011 0.000 2.462 157 L HA 0.353 4.692 4.340 -0.001 0.000 0.255 157 L C -0.673 176.213 176.870 0.027 0.000 1.076 157 L CA -0.922 53.914 54.840 -0.007 0.000 0.920 157 L CB 0.860 42.985 42.059 0.110 0.000 1.214 157 L HN 0.626 nan 8.230 nan 0.000 0.472 158 H N 4.014 122.968 119.070 -0.194 0.000 2.652 158 H HA 0.362 4.917 4.556 -0.001 0.000 0.298 158 H C -1.107 174.028 175.328 -0.322 0.000 1.076 158 H CA -0.098 55.843 56.048 -0.177 0.000 1.360 158 H CB 0.427 30.057 29.762 -0.220 0.000 1.421 158 H HN 0.357 nan 8.280 nan 0.000 0.464 159 F N 4.011 123.953 119.950 -0.013 0.000 2.410 159 F HA 0.381 4.908 4.527 -0.001 0.000 0.324 159 F C -0.170 175.447 175.800 -0.305 0.000 1.093 159 F CA -0.602 57.400 58.000 0.004 0.000 1.028 159 F CB 0.809 39.819 39.000 0.016 0.000 1.309 159 F HN 0.339 nan 8.300 nan 0.000 0.499 160 F N 0.341 120.522 119.950 0.386 0.000 2.520 160 F HA 0.315 4.841 4.527 -0.001 0.000 0.322 160 F C -0.106 175.828 175.800 0.224 0.000 1.103 160 F CA -1.188 56.981 58.000 0.282 0.000 0.926 160 F CB 1.223 40.343 39.000 0.200 0.000 1.154 160 F HN 0.250 nan 8.300 nan 0.000 0.453 161 N N 4.684 123.569 118.700 0.308 0.000 2.458 161 N HA 0.273 5.013 4.740 -0.001 0.000 0.270 161 N C -2.717 173.011 175.510 0.364 0.000 1.102 161 N CA -1.760 51.443 53.050 0.255 0.000 0.967 161 N CB 0.672 39.259 38.487 0.168 0.000 1.078 161 N HN 0.223 nan 8.380 nan 0.000 0.471 162 P HA 0.052 nan 4.420 nan 0.000 0.281 162 P C 0.701 178.109 177.300 0.181 0.000 1.252 162 P CA -0.386 62.843 63.100 0.216 0.000 0.778 162 P CB 1.295 33.134 31.700 0.232 0.000 0.895 163 V N 4.634 124.625 119.914 0.129 0.000 2.392 163 V HA -0.158 3.962 4.120 -0.001 0.000 0.249 163 V C -0.627 175.540 176.094 0.122 0.000 1.059 163 V CA 2.076 64.456 62.300 0.134 0.000 1.051 163 V CB -2.329 29.492 31.823 -0.002 0.000 0.658 163 V HN 0.561 nan 8.190 nan 0.000 0.455 164 P HA -0.044 nan 4.420 nan 0.000 0.225 164 P C 1.466 178.820 177.300 0.092 0.000 1.148 164 P CA 1.004 64.156 63.100 0.087 0.000 0.779 164 P CB 0.124 31.873 31.700 0.082 0.000 0.780 165 V N -2.457 117.521 119.914 0.107 0.000 2.854 165 V HA 0.095 4.214 4.120 -0.001 0.000 0.236 165 V C 1.023 177.175 176.094 0.097 0.000 1.157 165 V CA 0.545 62.899 62.300 0.089 0.000 1.187 165 V CB -0.565 31.310 31.823 0.086 0.000 0.949 165 V HN -0.032 nan 8.190 nan 0.000 0.488 166 M N 1.611 121.296 119.600 0.142 0.000 2.356 166 M HA 0.087 4.566 4.480 -0.001 0.000 0.348 166 M C 1.069 177.457 176.300 0.147 0.000 1.595 166 M CA 0.588 55.976 55.300 0.147 0.000 1.095 166 M CB -0.448 32.299 32.600 0.244 0.000 1.963 166 M HN 0.246 nan 8.290 nan 0.000 0.459 167 K N 1.521 121.967 120.400 0.076 0.000 2.211 167 K HA -0.052 4.267 4.320 -0.001 0.000 0.203 167 K C 0.618 177.272 176.600 0.091 0.000 1.050 167 K CA 0.563 56.891 56.287 0.069 0.000 0.945 167 K CB -0.037 32.472 32.500 0.016 0.000 0.732 167 K HN 0.401 nan 8.250 nan 0.000 0.451 168 L N 1.090 122.345 121.223 0.053 0.000 2.439 168 L HA 0.099 4.438 4.340 -0.001 0.000 0.269 168 L C -0.764 176.204 176.870 0.163 0.000 1.179 168 L CA 0.196 55.051 54.840 0.025 0.000 0.828 168 L CB 1.145 43.039 42.059 -0.275 0.000 1.106 168 L HN -0.231 nan 8.230 nan 0.000 0.467 169 V N 4.685 124.626 119.914 0.046 0.000 2.610 169 V HA 0.303 4.422 4.120 -0.001 0.000 0.298 169 V C -0.714 175.334 176.094 -0.077 0.000 1.067 169 V CA -0.731 61.501 62.300 -0.112 0.000 0.894 169 V CB 1.565 33.098 31.823 -0.485 0.000 1.015 169 V HN 0.772 nan 8.190 nan 0.000 0.432 170 Q N 2.952 122.762 119.800 0.017 0.000 2.279 170 Q HA 0.558 4.897 4.340 -0.001 0.000 0.256 170 Q C -0.740 175.190 176.000 -0.117 0.000 0.937 170 Q CA -0.442 55.334 55.803 -0.045 0.000 0.933 170 Q CB 2.380 31.082 28.738 -0.060 0.000 1.189 170 Q HN 0.581 nan 8.270 nan 0.000 0.417 171 V N 5.224 125.098 119.914 -0.067 0.000 2.311 171 V HA 0.259 4.378 4.120 -0.001 0.000 0.275 171 V C -0.441 175.681 176.094 0.048 0.000 1.022 171 V CA -0.535 61.761 62.300 -0.006 0.000 0.830 171 V CB 0.487 32.328 31.823 0.030 0.000 1.012 171 V HN 0.585 nan 8.190 nan 0.000 0.452 172 I N 5.637 126.180 120.570 -0.045 0.000 2.331 172 I HA 0.418 4.588 4.170 -0.001 0.000 0.292 172 I C 0.406 176.559 176.117 0.059 0.000 0.998 172 I CA -0.029 61.239 61.300 -0.053 0.000 1.267 172 I CB 1.061 38.912 38.000 -0.249 0.000 1.386 172 I HN 0.428 nan 8.210 nan 0.000 0.476 173 K N 3.902 124.333 120.400 0.052 0.000 2.156 173 K HA 0.672 4.991 4.320 -0.001 0.000 0.254 173 K C -0.010 176.621 176.600 0.053 0.000 0.950 173 K CA -0.801 55.520 56.287 0.056 0.000 0.849 173 K CB 1.982 34.458 32.500 -0.041 0.000 1.100 173 K HN 0.739 nan 8.250 nan 0.000 0.434 174 T N -2.093 112.501 114.554 0.067 0.000 2.923 174 T HA 0.297 4.646 4.350 -0.001 0.000 0.281 174 T C -2.052 172.662 174.700 0.022 0.000 0.995 174 T CA -1.929 60.204 62.100 0.054 0.000 0.985 174 T CB 1.296 70.197 68.868 0.055 0.000 1.114 174 T HN 0.176 nan 8.240 nan 0.000 0.548 175 P HA 0.122 nan 4.420 nan 0.000 0.228 175 P C 1.105 178.404 177.300 -0.001 0.000 1.151 175 P CA 0.932 64.031 63.100 -0.002 0.000 0.770 175 P CB -0.059 31.639 31.700 -0.003 0.000 0.786 176 M N -2.922 116.683 119.600 0.009 0.000 2.516 176 M HA 0.056 4.535 4.480 -0.001 0.000 0.259 176 M C 0.442 176.757 176.300 0.026 0.000 1.146 176 M CA 0.469 55.775 55.300 0.011 0.000 1.122 176 M CB -0.395 32.207 32.600 0.003 0.000 1.341 176 M HN -0.273 nan 8.290 nan 0.000 0.478 177 T N 2.186 116.767 114.554 0.045 0.000 2.934 177 T HA 0.082 4.431 4.350 -0.001 0.000 0.306 177 T C 0.578 175.308 174.700 0.051 0.000 1.042 177 T CA -0.174 61.966 62.100 0.068 0.000 1.145 177 T CB 0.327 69.253 68.868 0.096 0.000 0.982 177 T HN 0.407 nan 8.240 nan 0.000 0.544 178 S N 2.377 118.113 115.700 0.060 0.000 2.617 178 S HA 0.198 4.667 4.470 -0.001 0.000 0.269 178 S C 1.248 175.904 174.600 0.094 0.000 1.292 178 S CA -0.790 57.443 58.200 0.055 0.000 1.010 178 S CB 1.233 64.459 63.200 0.044 0.000 0.944 178 S HN 0.626 nan 8.310 nan 0.000 0.536 179 Q N 1.343 121.193 119.800 0.083 0.000 2.084 179 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 179 Q C 2.028 178.129 176.000 0.168 0.000 0.978 179 Q CA 2.069 57.952 55.803 0.134 0.000 0.844 179 Q CB -0.441 28.347 28.738 0.084 0.000 0.898 179 Q HN 0.873 nan 8.270 nan 0.000 0.426 180 K N -1.213 119.248 120.400 0.101 0.000 2.103 180 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 180 K C 1.702 178.347 176.600 0.076 0.000 1.048 180 K CA 1.742 58.075 56.287 0.076 0.000 0.930 180 K CB -0.150 32.380 32.500 0.050 0.000 0.716 180 K HN 0.247 nan 8.250 nan 0.000 0.444 181 T N 0.504 115.112 114.554 0.090 0.000 2.896 181 T HA -0.080 4.269 4.350 -0.001 0.000 0.263 181 T C 1.261 176.022 174.700 0.102 0.000 1.050 181 T CA 0.965 63.111 62.100 0.076 0.000 1.140 181 T CB -0.268 68.642 68.868 0.070 0.000 0.877 181 T HN 0.288 nan 8.240 nan 0.000 0.457 182 F N 2.433 122.391 119.950 0.012 0.000 2.051 182 F HA -0.057 4.469 4.527 -0.002 0.000 0.296 182 F C 2.225 178.035 175.800 0.017 0.000 1.122 182 F CA 1.419 59.425 58.000 0.011 0.000 1.201 182 F CB -0.439 38.564 39.000 0.006 0.000 0.978 182 F HN 0.142 nan 8.300 nan 0.000 0.472 183 E N -0.098 120.049 120.200 -0.088 0.000 2.097 183 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 183 E C 2.313 178.815 176.600 -0.164 0.000 1.000 183 E CA 1.624 57.909 56.400 -0.191 0.000 0.804 183 E CB -0.436 29.271 29.700 0.011 0.000 0.740 183 E HN 0.368 nan 8.360 nan 0.000 0.454 184 S N 0.985 116.645 115.700 -0.066 0.000 2.383 184 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 184 S C 2.007 176.600 174.600 -0.012 0.000 1.030 184 S CA 0.827 59.016 58.200 -0.018 0.000 1.002 184 S CB -0.143 63.061 63.200 0.008 0.000 0.829 184 S HN 0.200 nan 8.310 nan 0.000 0.467 185 L N 0.755 121.934 121.223 -0.074 0.000 2.156 185 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 185 L C 2.263 179.085 176.870 -0.080 0.000 1.095 185 L CA 0.645 55.471 54.840 -0.023 0.000 0.770 185 L CB -0.534 41.493 42.059 -0.053 0.000 0.914 185 L HN 0.202 nan 8.230 nan 0.000 0.439 186 V N -0.284 119.451 119.914 -0.298 0.000 2.358 186 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 186 V C 2.123 178.142 176.094 -0.125 0.000 1.047 186 V CA 1.783 63.903 62.300 -0.299 0.000 1.035 186 V CB -0.455 31.085 31.823 -0.472 0.000 0.658 186 V HN 0.445 nan 8.190 nan 0.000 0.452 187 D N -0.399 119.965 120.400 -0.060 0.000 2.097 187 D HA -0.194 4.445 4.640 -0.001 0.000 0.195 187 D C 1.981 178.342 176.300 0.101 0.000 0.989 187 D CA 1.489 55.501 54.000 0.021 0.000 0.827 187 D CB -0.232 40.596 40.800 0.046 0.000 0.966 187 D HN 0.450 nan 8.370 nan 0.000 0.456 188 F N 2.248 122.196 119.950 -0.003 0.000 2.126 188 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 188 F C 2.454 178.274 175.800 0.033 0.000 1.096 188 F CA 1.213 59.239 58.000 0.044 0.000 1.255 188 F CB -0.440 38.567 39.000 0.011 0.000 0.997 188 F HN -0.182 nan 8.300 nan 0.000 0.479 189 S N 0.690 116.301 115.700 -0.148 0.000 2.351 189 S HA -0.245 4.224 4.470 -0.001 0.000 0.220 189 S C 1.939 176.439 174.600 -0.167 0.000 1.035 189 S CA 1.800 59.856 58.200 -0.240 0.000 1.031 189 S CB -0.436 62.656 63.200 -0.180 0.000 0.928 189 S HN 0.410 nan 8.310 nan 0.000 0.433 190 K N 1.426 121.771 120.400 -0.091 0.000 2.103 190 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 190 K C 2.365 178.954 176.600 -0.018 0.000 1.048 190 K CA 1.185 57.447 56.287 -0.041 0.000 0.930 190 K CB -0.368 32.119 32.500 -0.022 0.000 0.716 190 K HN 0.358 nan 8.250 nan 0.000 0.444 191 A N 1.368 124.187 122.820 -0.002 0.000 1.972 191 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 191 A C 1.992 179.612 177.584 0.060 0.000 1.169 191 A CA 1.205 53.289 52.037 0.079 0.000 0.635 191 A CB -0.505 18.641 19.000 0.243 0.000 0.810 191 A HN 0.189 nan 8.150 nan 0.000 0.446 192 L N -1.434 119.718 121.223 -0.118 0.000 2.478 192 L HA 0.126 4.465 4.340 -0.001 0.000 0.223 192 L C 1.638 178.498 176.870 -0.015 0.000 1.140 192 L CA 0.571 55.338 54.840 -0.122 0.000 0.842 192 L CB -0.290 41.591 42.059 -0.295 0.000 0.953 192 L HN 0.602 nan 8.230 nan 0.000 0.452 193 G N 0.096 108.892 108.800 -0.006 0.000 2.149 193 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.235 193 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.235 193 G C 0.152 175.067 174.900 0.026 0.000 1.018 193 G CA -0.085 45.026 45.100 0.018 0.000 0.728 193 G HN 0.139 nan 8.290 nan 0.000 0.508 194 K N -0.580 119.827 120.400 0.011 0.000 2.288 194 K HA 0.616 4.935 4.320 -0.001 0.000 0.234 194 K C -0.488 176.144 176.600 0.054 0.000 1.037 194 K CA -1.059 55.249 56.287 0.036 0.000 0.914 194 K CB 0.967 33.475 32.500 0.013 0.000 1.197 194 K HN 0.289 nan 8.250 nan 0.000 0.471 195 H N 2.373 121.416 119.070 -0.045 0.000 2.691 195 H HA 0.279 4.835 4.556 -0.001 0.000 0.281 195 H C -2.304 172.986 175.328 -0.064 0.000 1.121 195 H CA -1.994 54.023 56.048 -0.050 0.000 1.254 195 H CB 0.528 30.261 29.762 -0.047 0.000 1.390 195 H HN 0.161 nan 8.280 nan 0.000 0.491 196 P HA 0.045 nan 4.420 nan 0.000 0.271 196 P C -0.871 176.247 177.300 -0.303 0.000 1.220 196 P CA -0.142 62.798 63.100 -0.266 0.000 0.768 196 P CB 1.768 33.332 31.700 -0.227 0.000 0.848 197 V N 2.639 122.458 119.914 -0.159 0.000 2.525 197 V HA 0.176 4.295 4.120 -0.001 0.000 0.299 197 V C 0.482 176.576 176.094 -0.000 0.000 1.034 197 V CA -0.597 61.650 62.300 -0.088 0.000 0.863 197 V CB 1.745 33.532 31.823 -0.060 0.000 0.999 197 V HN 0.599 nan 8.190 nan 0.000 0.423 198 S N 4.256 119.994 115.700 0.063 0.000 2.430 198 S HA 0.302 4.771 4.470 -0.001 0.000 0.282 198 S C -0.107 174.511 174.600 0.030 0.000 1.186 198 S CA -0.270 57.993 58.200 0.105 0.000 1.060 198 S CB -0.395 62.879 63.200 0.122 0.000 0.966 198 S HN 0.822 nan 8.310 nan 0.000 0.501 199 C N 5.487 124.797 119.300 0.016 0.000 2.454 199 C HA 0.551 5.010 4.460 -0.001 0.000 0.336 199 C C 0.637 175.652 174.990 0.041 0.000 1.189 199 C CA -1.114 57.922 59.018 0.031 0.000 1.877 199 C CB 1.249 29.017 27.740 0.046 0.000 2.348 199 C HN 0.830 nan 8.230 nan 0.000 0.508 200 K N 0.633 121.079 120.400 0.077 0.000 2.132 200 K HA 0.170 4.489 4.320 -0.001 0.000 0.240 200 K C -0.333 176.381 176.600 0.189 0.000 1.036 200 K CA -0.092 56.246 56.287 0.085 0.000 0.888 200 K CB 0.313 32.854 32.500 0.068 0.000 1.071 200 K HN 0.655 nan 8.250 nan 0.000 0.502 201 D N 1.523 122.033 120.400 0.184 0.000 2.564 201 D HA 0.043 4.683 4.640 -0.001 0.000 0.226 201 D C -1.084 175.351 176.300 0.225 0.000 1.149 201 D CA -0.271 53.912 54.000 0.305 0.000 0.994 201 D CB -0.111 40.820 40.800 0.219 0.000 1.029 201 D HN 0.442 nan 8.370 nan 0.000 0.517 202 T N 0.321 115.018 114.554 0.238 0.000 2.885 202 T HA 0.563 4.912 4.350 -0.001 0.000 0.285 202 T C -2.631 172.000 174.700 -0.115 0.000 1.019 202 T CA -2.280 59.852 62.100 0.053 0.000 1.010 202 T CB 1.848 70.743 68.868 0.046 0.000 1.022 202 T HN 0.036 nan 8.240 nan 0.000 0.466 203 P HA 0.154 nan 4.420 nan 0.000 0.255 203 P C 1.115 178.263 177.300 -0.253 0.000 1.173 203 P CA 1.088 64.037 63.100 -0.252 0.000 0.780 203 P CB -0.029 31.462 31.700 -0.348 0.000 0.758 204 G N 2.906 111.600 108.800 -0.176 0.000 2.225 204 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.254 204 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.254 204 G C 0.359 175.250 174.900 -0.016 0.000 0.988 204 G CA 0.122 45.306 45.100 0.140 0.000 0.625 204 G HN 0.403 nan 8.290 nan 0.000 0.527 205 F N -1.808 118.250 119.950 0.180 0.000 2.183 205 F HA -0.295 4.231 4.527 -0.002 0.000 0.318 205 F C 2.165 178.017 175.800 0.087 0.000 1.329 205 F CA 1.561 59.631 58.000 0.117 0.000 0.912 205 F CB -1.756 37.316 39.000 0.120 0.000 4.135 205 F HN 0.181 nan 8.300 nan 0.000 0.137 206 I N -1.191 119.563 120.570 0.306 0.000 2.834 206 I HA -0.064 4.105 4.170 -0.001 0.000 0.239 206 I C 1.941 178.157 176.117 0.164 0.000 1.073 206 I CA 0.837 62.239 61.300 0.169 0.000 1.459 206 I CB -0.521 37.544 38.000 0.108 0.000 1.288 206 I HN 0.327 nan 8.210 nan 0.000 0.455 207 V N 1.975 121.998 119.914 0.183 0.000 2.252 207 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 207 V C 2.120 178.367 176.094 0.256 0.000 1.056 207 V CA 2.170 64.585 62.300 0.192 0.000 1.022 207 V CB -0.974 31.005 31.823 0.260 0.000 0.641 207 V HN 0.454 nan 8.190 nan 0.000 0.445 208 N N 0.040 118.940 118.700 0.333 0.000 2.244 208 N HA -0.162 4.577 4.740 -0.001 0.000 0.183 208 N C 1.960 177.734 175.510 0.441 0.000 1.016 208 N CA 1.160 54.435 53.050 0.376 0.000 0.866 208 N CB -0.477 38.252 38.487 0.403 0.000 0.980 208 N HN 0.357 nan 8.380 nan 0.000 0.430 209 R N 1.131 121.830 120.500 0.332 0.000 2.193 209 R HA 0.079 4.418 4.340 -0.001 0.000 0.229 209 R C 1.702 178.104 176.300 0.170 0.000 1.110 209 R CA 0.904 57.103 56.100 0.165 0.000 0.988 209 R CB -0.202 30.091 30.300 -0.012 0.000 0.871 209 R HN 0.259 nan 8.270 nan 0.000 0.458 210 L N -1.407 119.926 121.223 0.184 0.000 2.467 210 L HA 0.139 4.478 4.340 -0.001 0.000 0.213 210 L C 1.730 178.732 176.870 0.220 0.000 1.053 210 L CA -0.020 54.914 54.840 0.156 0.000 0.847 210 L CB -0.332 41.783 42.059 0.093 0.000 1.075 210 L HN 0.146 nan 8.230 nan 0.000 0.479 211 L N -0.125 121.245 121.223 0.245 0.000 2.044 211 L HA -0.056 4.283 4.340 -0.001 0.000 0.205 211 L C 2.305 179.372 176.870 0.329 0.000 1.075 211 L CA 1.601 56.625 54.840 0.305 0.000 0.747 211 L CB -0.258 41.953 42.059 0.253 0.000 0.903 211 L HN -0.103 nan 8.230 nan 0.000 0.435 212 V N 0.570 120.661 119.914 0.296 0.000 2.261 212 V HA -0.175 3.944 4.120 -0.001 0.000 0.246 212 V C -0.071 176.161 176.094 0.231 0.000 1.047 212 V CA 2.245 64.686 62.300 0.236 0.000 1.015 212 V CB -1.852 30.121 31.823 0.249 0.000 0.642 212 V HN 0.331 nan 8.190 nan 0.000 0.446 213 P HA -0.211 nan 4.420 nan 0.000 0.217 213 P C 1.569 178.971 177.300 0.169 0.000 1.148 213 P CA 1.541 64.786 63.100 0.242 0.000 0.828 213 P CB -0.137 31.702 31.700 0.232 0.000 0.783 214 Y N 0.487 120.847 120.300 0.099 0.000 2.163 214 Y HA -0.154 4.395 4.550 -0.002 0.000 0.288 214 Y C 1.878 177.795 175.900 0.028 0.000 1.136 214 Y CA 1.394 59.536 58.100 0.070 0.000 1.147 214 Y CB -1.260 37.257 38.460 0.095 0.000 0.987 214 Y HN -0.196 nan 8.280 nan 0.000 0.509 215 L N -0.420 120.553 121.223 -0.415 0.000 2.131 215 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 215 L C 2.428 179.074 176.870 -0.373 0.000 1.092 215 L CA 1.005 55.512 54.840 -0.555 0.000 0.759 215 L CB -0.552 41.338 42.059 -0.281 0.000 0.903 215 L HN 0.315 nan 8.230 nan 0.000 0.435 216 M N -0.811 118.692 119.600 -0.161 0.000 2.132 216 M HA -0.131 4.348 4.480 -0.001 0.000 0.263 216 M C 2.224 178.470 176.300 -0.091 0.000 1.065 216 M CA 1.438 56.687 55.300 -0.085 0.000 1.122 216 M CB -0.918 31.695 32.600 0.021 0.000 1.365 216 M HN 0.163 nan 8.290 nan 0.000 0.411 217 E N 0.407 120.560 120.200 -0.078 0.000 2.110 217 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 217 E C 2.092 178.650 176.600 -0.070 0.000 0.988 217 E CA 1.403 57.781 56.400 -0.037 0.000 0.804 217 E CB -0.284 29.429 29.700 0.023 0.000 0.745 217 E HN 0.468 nan 8.360 nan 0.000 0.458 218 A N 1.247 123.936 122.820 -0.218 0.000 1.877 218 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 218 A C 2.347 179.875 177.584 -0.092 0.000 1.186 218 A CA 1.267 53.169 52.037 -0.225 0.000 0.620 218 A CB -0.696 17.961 19.000 -0.572 0.000 0.822 218 A HN 0.186 nan 8.150 nan 0.000 0.443 219 I N -0.627 119.799 120.570 -0.239 0.000 2.163 219 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 219 I C 2.712 178.925 176.117 0.161 0.000 1.085 219 I CA 1.682 62.978 61.300 -0.007 0.000 1.347 219 I CB -0.455 37.515 38.000 -0.049 0.000 1.044 219 I HN 0.301 nan 8.210 nan 0.000 0.408 220 R N 0.545 121.085 120.500 0.067 0.000 2.120 220 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 220 R C 2.348 178.696 176.300 0.080 0.000 1.123 220 R CA 1.118 57.257 56.100 0.065 0.000 0.975 220 R CB -0.441 29.879 30.300 0.032 0.000 0.866 220 R HN 0.423 nan 8.270 nan 0.000 0.446 221 L N 0.128 121.414 121.223 0.105 0.000 2.217 221 L HA -0.159 4.180 4.340 -0.001 0.000 0.211 221 L C 2.234 179.199 176.870 0.158 0.000 1.107 221 L CA 1.064 55.970 54.840 0.110 0.000 0.783 221 L CB -0.162 41.963 42.059 0.111 0.000 0.919 221 L HN 0.133 nan 8.230 nan 0.000 0.442 222 Y N 0.883 121.232 120.300 0.082 0.000 2.243 222 Y HA -0.164 4.385 4.550 -0.002 0.000 0.293 222 Y C 2.290 178.205 175.900 0.025 0.000 1.124 222 Y CA 1.620 59.746 58.100 0.043 0.000 1.159 222 Y CB -0.133 38.366 38.460 0.065 0.000 1.008 222 Y HN 0.268 nan 8.280 nan 0.000 0.527 223 E N -0.096 120.053 120.200 -0.086 0.000 2.150 223 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 223 E C 2.169 178.687 176.600 -0.138 0.000 0.985 223 E CA 0.804 57.090 56.400 -0.190 0.000 0.814 223 E CB -0.205 29.472 29.700 -0.039 0.000 0.752 223 E HN 0.339 nan 8.360 nan 0.000 0.466 224 R N -0.112 120.353 120.500 -0.058 0.000 2.241 224 R HA -0.099 4.240 4.340 -0.001 0.000 0.224 224 R C 1.242 177.511 176.300 -0.051 0.000 1.101 224 R CA 1.001 57.080 56.100 -0.036 0.000 0.995 224 R CB -0.085 30.215 30.300 0.000 0.000 0.870 224 R HN 0.332 nan 8.270 nan 0.000 0.463 225 G N -0.302 108.446 108.800 -0.086 0.000 2.176 225 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.253 225 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.253 225 G C 0.393 175.282 174.900 -0.018 0.000 0.979 225 G CA 0.421 45.474 45.100 -0.077 0.000 0.641 225 G HN 0.405 nan 8.290 nan 0.000 0.530 226 D N 0.557 120.963 120.400 0.009 0.000 2.149 226 D HA 0.310 4.949 4.640 -0.001 0.000 0.198 226 D C 1.473 177.799 176.300 0.043 0.000 0.990 226 D CA 2.020 56.036 54.000 0.027 0.000 0.839 226 D CB 0.007 40.829 40.800 0.036 0.000 0.948 226 D HN 1.310 nan 8.370 nan 0.000 0.460 227 A N -0.403 122.461 122.820 0.074 0.000 2.612 227 A HA 0.522 4.841 4.320 -0.001 0.000 0.293 227 A C -0.341 177.324 177.584 0.135 0.000 1.075 227 A CA -0.504 51.580 52.037 0.079 0.000 0.680 227 A CB 1.197 20.236 19.000 0.065 0.000 1.279 227 A HN 0.034 nan 8.150 nan 0.000 0.411 228 S N 0.389 116.134 115.700 0.074 0.000 2.614 228 S HA 0.318 4.787 4.470 -0.001 0.000 0.265 228 S C 0.749 175.214 174.600 -0.225 0.000 1.303 228 S CA 0.045 58.270 58.200 0.041 0.000 1.000 228 S CB 0.835 64.041 63.200 0.009 0.000 0.935 228 S HN 0.690 nan 8.310 nan 0.000 0.551 229 K N 0.885 120.887 120.400 -0.663 0.000 2.057 229 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 229 K C 1.978 178.335 176.600 -0.406 0.000 1.049 229 K CA 1.896 57.480 56.287 -1.171 0.000 0.931 229 K CB -0.294 31.253 32.500 -1.589 0.000 0.714 229 K HN 0.658 nan 8.250 nan 0.000 0.440 230 E N 0.975 121.077 120.200 -0.164 0.000 2.077 230 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 230 E C 1.636 178.220 176.600 -0.027 0.000 0.989 230 E CA 1.268 57.644 56.400 -0.040 0.000 0.800 230 E CB -0.064 29.612 29.700 -0.041 0.000 0.746 230 E HN 0.232 nan 8.360 nan 0.000 0.452 231 D N 0.067 120.446 120.400 -0.034 0.000 2.149 231 D HA -0.064 4.575 4.640 -0.001 0.000 0.201 231 D C 1.967 178.277 176.300 0.017 0.000 0.972 231 D CA 0.692 54.688 54.000 -0.005 0.000 0.835 231 D CB -0.055 40.745 40.800 -0.000 0.000 0.966 231 D HN 0.210 nan 8.370 nan 0.000 0.476 232 I N 1.245 121.828 120.570 0.022 0.000 2.226 232 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 232 I C 1.871 178.065 176.117 0.127 0.000 1.100 232 I CA 0.978 62.333 61.300 0.092 0.000 1.374 232 I CB -0.110 37.996 38.000 0.177 0.000 1.057 232 I HN -0.140 nan 8.210 nan 0.000 0.413 233 D N 0.562 121.045 120.400 0.139 0.000 2.084 233 D HA -0.132 4.508 4.640 -0.001 0.000 0.196 233 D C 2.230 178.585 176.300 0.092 0.000 0.985 233 D CA 1.627 55.726 54.000 0.164 0.000 0.826 233 D CB -0.494 40.418 40.800 0.187 0.000 0.978 233 D HN 0.210 nan 8.370 nan 0.000 0.456 234 T N 1.114 115.698 114.554 0.050 0.000 2.699 234 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 234 T C 1.976 176.687 174.700 0.018 0.000 1.036 234 T CA 1.697 63.812 62.100 0.025 0.000 1.147 234 T CB -0.339 68.533 68.868 0.006 0.000 0.862 234 T HN 0.208 nan 8.240 nan 0.000 0.446 235 A N 1.978 124.809 122.820 0.018 0.000 1.865 235 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 235 A C 2.299 179.861 177.584 -0.037 0.000 1.191 235 A CA 1.674 53.710 52.037 -0.002 0.000 0.623 235 A CB -0.585 18.420 19.000 0.008 0.000 0.826 235 A HN 0.329 nan 8.150 nan 0.000 0.444 236 M N -0.307 119.273 119.600 -0.032 0.000 2.229 236 M HA -0.077 4.402 4.480 -0.001 0.000 0.264 236 M C 1.869 178.089 176.300 -0.132 0.000 1.063 236 M CA 1.435 56.638 55.300 -0.161 0.000 1.114 236 M CB -1.210 31.354 32.600 -0.061 0.000 1.387 236 M HN 0.414 nan 8.290 nan 0.000 0.420 237 K N 0.302 120.709 120.400 0.012 0.000 1.991 237 K HA 0.016 4.335 4.320 -0.001 0.000 0.207 237 K C 2.092 178.703 176.600 0.017 0.000 1.045 237 K CA 0.986 57.307 56.287 0.057 0.000 0.937 237 K CB -0.187 32.353 32.500 0.068 0.000 0.720 237 K HN 0.253 nan 8.250 nan 0.000 0.438 238 L N -0.200 121.024 121.223 0.001 0.000 2.156 238 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 238 L C 2.363 179.220 176.870 -0.022 0.000 1.095 238 L CA 1.195 56.031 54.840 -0.006 0.000 0.770 238 L CB -0.441 41.615 42.059 -0.005 0.000 0.914 238 L HN 0.359 nan 8.230 nan 0.000 0.439 239 G N -0.963 107.809 108.800 -0.047 0.000 2.595 239 G HA2 0.137 4.096 3.960 -0.001 0.000 0.213 239 G HA3 0.137 4.096 3.960 -0.001 0.000 0.213 239 G C 1.309 176.153 174.900 -0.093 0.000 1.141 239 G CA 0.675 45.737 45.100 -0.062 0.000 0.806 239 G HN 0.390 nan 8.290 nan 0.000 0.530 240 A N -0.851 121.875 122.820 -0.156 0.000 2.508 240 A HA 0.533 4.852 4.320 -0.001 0.000 0.250 240 A C 1.730 179.302 177.584 -0.020 0.000 1.208 240 A CA 1.063 52.980 52.037 -0.199 0.000 0.960 240 A CB 0.003 18.657 19.000 -0.577 0.000 1.099 240 A HN 1.451 nan 8.150 nan 0.000 0.542 241 G N -1.172 107.645 108.800 0.029 0.000 2.148 241 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.254 241 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.254 241 G C -0.072 174.971 174.900 0.238 0.000 0.981 241 G CA 0.344 45.511 45.100 0.112 0.000 0.670 241 G HN 0.368 nan 8.290 nan 0.000 0.528 242 Y N 0.116 120.417 120.300 0.001 0.000 2.610 242 Y HA 0.284 4.834 4.550 0.000 0.000 0.332 242 Y C -0.368 175.539 175.900 0.012 0.000 1.201 242 Y CA -1.433 56.672 58.100 0.008 0.000 1.465 242 Y CB 0.359 38.840 38.460 0.035 0.000 1.283 242 Y HN 0.008 nan 8.280 nan 0.000 0.563 243 P HA -0.095 nan 4.420 nan 0.000 0.217 243 P C -0.152 177.181 177.300 0.056 0.000 1.150 243 P CA 1.691 64.818 63.100 0.044 0.000 0.832 243 P CB 0.358 32.048 31.700 -0.016 0.000 0.787 244 M N -1.661 117.993 119.600 0.091 0.000 2.518 244 M HA 0.443 4.922 4.480 -0.001 0.000 0.300 244 M C 0.332 176.758 176.300 0.211 0.000 1.175 244 M CA -0.884 54.480 55.300 0.107 0.000 0.890 244 M CB 2.516 35.139 32.600 0.039 0.000 1.710 244 M HN -0.209 nan 8.290 nan 0.000 0.453 245 G N 1.451 110.373 108.800 0.203 0.000 2.606 245 G HA2 0.304 4.263 3.960 -0.001 0.000 0.252 245 G HA3 0.304 4.263 3.960 -0.001 0.000 0.252 245 G C -1.759 173.281 174.900 0.234 0.000 1.206 245 G CA -1.054 44.193 45.100 0.245 0.000 0.861 245 G HN 0.486 nan 8.290 nan 0.000 0.561 246 P HA -0.153 nan 4.420 nan 0.000 0.218 246 P C 1.231 178.364 177.300 -0.280 0.000 1.148 246 P CA 1.333 64.357 63.100 -0.126 0.000 0.822 246 P CB 0.076 31.523 31.700 -0.421 0.000 0.784 247 F N 0.751 120.663 119.950 -0.064 0.000 2.270 247 F HA 0.019 4.545 4.527 -0.002 0.000 0.295 247 F C 2.560 178.468 175.800 0.180 0.000 1.087 247 F CA 0.926 58.854 58.000 -0.120 0.000 1.365 247 F CB -1.038 37.747 39.000 -0.358 0.000 1.056 247 F HN -0.088 nan 8.300 nan 0.000 0.506 248 E N 0.231 120.709 120.200 0.464 0.000 2.077 248 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 248 E C 2.090 178.887 176.600 0.328 0.000 0.989 248 E CA 1.313 57.978 56.400 0.442 0.000 0.800 248 E CB -0.427 29.445 29.700 0.287 0.000 0.746 248 E HN 0.248 nan 8.360 nan 0.000 0.452 249 L N 1.030 122.386 121.223 0.222 0.000 2.093 249 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 249 L C 2.033 179.033 176.870 0.217 0.000 1.085 249 L CA 1.375 56.333 54.840 0.197 0.000 0.755 249 L CB -0.298 41.848 42.059 0.145 0.000 0.904 249 L HN 0.108 nan 8.230 nan 0.000 0.435 250 L N -0.643 120.670 121.223 0.151 0.000 2.012 250 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 250 L C 2.240 179.251 176.870 0.234 0.000 1.073 250 L CA 1.585 56.518 54.840 0.155 0.000 0.748 250 L CB -0.684 41.453 42.059 0.129 0.000 0.891 250 L HN 0.265 nan 8.230 nan 0.000 0.431 251 D N -1.266 119.331 120.400 0.329 0.000 2.117 251 D HA -0.238 4.401 4.640 -0.001 0.000 0.197 251 D C 1.891 178.305 176.300 0.190 0.000 0.987 251 D CA 1.169 55.345 54.000 0.293 0.000 0.829 251 D CB -0.194 40.887 40.800 0.469 0.000 0.961 251 D HN 0.272 nan 8.370 nan 0.000 0.460 252 Y N 0.849 121.210 120.300 0.102 0.000 2.181 252 Y HA -0.186 4.364 4.550 -0.001 0.000 0.288 252 Y C 2.161 178.083 175.900 0.037 0.000 1.146 252 Y CA 1.075 59.204 58.100 0.047 0.000 1.164 252 Y CB -0.154 38.356 38.460 0.084 0.000 0.982 252 Y HN -0.180 nan 8.280 nan 0.000 0.515 253 V N -0.664 119.352 119.914 0.170 0.000 2.379 253 V HA 0.112 4.231 4.120 -0.001 0.000 0.245 253 V C 0.840 176.925 176.094 -0.015 0.000 1.044 253 V CA 1.383 63.726 62.300 0.072 0.000 1.036 253 V CB -0.969 30.925 31.823 0.117 0.000 0.664 253 V HN 0.617 nan 8.190 nan 0.000 0.453 254 G N -0.833 107.967 108.800 -0.000 0.000 3.400 254 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.679 254 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.679 254 G C -0.155 174.690 174.900 -0.091 0.000 1.239 254 G CA -0.295 44.779 45.100 -0.043 0.000 1.049 254 G HN 0.111 nan 8.290 nan 0.000 0.539 255 L N 1.431 122.611 121.223 -0.071 0.000 2.156 255 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 255 L C 2.830 179.482 176.870 -0.363 0.000 1.095 255 L CA 1.668 56.428 54.840 -0.134 0.000 0.770 255 L CB -0.434 41.566 42.059 -0.098 0.000 0.914 255 L HN 0.804 nan 8.230 nan 0.000 0.439 256 D N -0.636 119.405 120.400 -0.598 0.000 2.084 256 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 256 D C 1.855 177.377 176.300 -1.297 0.000 0.990 256 D CA 1.922 55.223 54.000 -1.166 0.000 0.826 256 D CB -0.829 39.044 40.800 -1.546 0.000 0.971 256 D HN 0.106 nan 8.370 nan 0.000 0.453 257 T N 0.403 114.565 114.554 -0.652 0.000 2.699 257 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 257 T C 2.028 176.551 174.700 -0.296 0.000 1.036 257 T CA 2.384 64.301 62.100 -0.305 0.000 1.147 257 T CB -0.632 68.154 68.868 -0.136 0.000 0.862 257 T HN 0.310 nan 8.240 nan 0.000 0.446 258 T N 1.424 115.805 114.554 -0.288 0.000 2.737 258 T HA -0.063 4.286 4.350 -0.001 0.000 0.265 258 T C 1.964 176.516 174.700 -0.247 0.000 1.038 258 T CA 1.182 63.158 62.100 -0.207 0.000 1.144 258 T CB -0.165 68.633 68.868 -0.116 0.000 0.866 258 T HN 0.401 nan 8.240 nan 0.000 0.434 259 K N 0.066 120.254 120.400 -0.353 0.000 2.063 259 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 259 K C 1.923 178.412 176.600 -0.185 0.000 1.048 259 K CA 1.361 57.474 56.287 -0.290 0.000 0.928 259 K CB -0.245 32.027 32.500 -0.380 0.000 0.713 259 K HN 0.224 nan 8.250 nan 0.000 0.442 260 F N 1.500 121.352 119.950 -0.163 0.000 2.102 260 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 260 F C 2.222 177.876 175.800 -0.242 0.000 1.105 260 F CA 0.761 58.658 58.000 -0.172 0.000 1.239 260 F CB -0.867 38.028 39.000 -0.174 0.000 0.991 260 F HN -0.015 nan 8.300 nan 0.000 0.474 261 I N -0.327 120.153 120.570 -0.150 0.000 2.118 261 I HA -0.323 3.847 4.170 -0.001 0.000 0.241 261 I C 2.333 178.071 176.117 -0.632 0.000 1.070 261 I CA 1.400 62.402 61.300 -0.497 0.000 1.327 261 I CB -0.723 36.938 38.000 -0.566 0.000 1.034 261 I HN -0.049 nan 8.210 nan 0.000 0.405 262 V N 0.584 120.295 119.914 -0.338 0.000 2.295 262 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 262 V C 2.125 178.226 176.094 0.013 0.000 1.049 262 V CA 1.983 64.206 62.300 -0.128 0.000 1.024 262 V CB -0.724 31.091 31.823 -0.012 0.000 0.648 262 V HN 0.406 nan 8.190 nan 0.000 0.447 263 D N 0.743 121.158 120.400 0.025 0.000 2.123 263 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 263 D C 2.194 178.561 176.300 0.111 0.000 0.992 263 D CA 1.805 55.877 54.000 0.120 0.000 0.833 263 D CB -0.537 40.334 40.800 0.119 0.000 0.954 263 D HN 0.494 nan 8.370 nan 0.000 0.455 264 G N 0.337 109.140 108.800 0.004 0.000 2.459 264 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 264 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 264 G C 1.329 176.312 174.900 0.139 0.000 1.183 264 G CA 0.489 45.596 45.100 0.012 0.000 0.776 264 G HN 0.216 nan 8.290 nan 0.000 0.552 265 W N 0.249 121.497 121.300 -0.086 0.000 2.388 265 W HA 0.048 4.707 4.660 -0.002 0.000 0.294 265 W C 2.255 178.748 176.519 -0.043 0.000 1.212 265 W CA 0.720 57.938 57.345 -0.212 0.000 1.271 265 W CB -1.307 27.755 29.460 -0.663 0.000 1.126 265 W HN 0.444 nan 8.180 nan 0.000 0.535 266 H N 0.400 119.593 119.070 0.206 0.000 2.353 266 H HA -0.153 4.402 4.556 -0.001 0.000 0.300 266 H C 2.063 177.470 175.328 0.132 0.000 1.090 266 H CA 2.401 58.567 56.048 0.197 0.000 1.327 266 H CB -0.280 29.579 29.762 0.162 0.000 1.383 266 H HN 0.233 nan 8.280 nan 0.000 0.508 267 E N -0.475 119.729 120.200 0.007 0.000 2.106 267 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 267 E C 2.296 178.871 176.600 -0.041 0.000 0.984 267 E CA 1.105 57.463 56.400 -0.070 0.000 0.806 267 E CB -0.117 29.587 29.700 0.006 0.000 0.750 267 E HN 0.590 nan 8.360 nan 0.000 0.458 268 M N 0.233 119.850 119.600 0.027 0.000 2.123 268 M HA -0.095 4.384 4.480 -0.001 0.000 0.263 268 M C 0.413 176.725 176.300 0.020 0.000 1.069 268 M CA 1.397 56.716 55.300 0.031 0.000 1.133 268 M CB 0.464 33.104 32.600 0.066 0.000 1.356 268 M HN -0.150 nan 8.290 nan 0.000 0.415 269 D N 0.485 120.919 120.400 0.056 0.000 2.634 269 D HA 0.331 4.970 4.640 -0.001 0.000 0.318 269 D C 0.709 177.057 176.300 0.079 0.000 1.226 269 D CA 0.159 54.205 54.000 0.077 0.000 0.899 269 D CB 0.924 41.810 40.800 0.143 0.000 1.025 269 D HN 0.370 nan 8.370 nan 0.000 0.501 270 A N 1.661 124.454 122.820 -0.045 0.000 2.032 270 A HA -0.174 4.145 4.320 -0.001 0.000 0.221 270 A C 1.685 179.293 177.584 0.041 0.000 1.165 270 A CA 1.231 53.180 52.037 -0.146 0.000 0.645 270 A CB 0.033 18.927 19.000 -0.178 0.000 0.807 270 A HN 0.313 nan 8.150 nan 0.000 0.453 271 E N 0.040 120.272 120.200 0.053 0.000 2.479 271 E HA 0.016 4.365 4.350 -0.001 0.000 0.193 271 E C -0.078 176.564 176.600 0.069 0.000 1.049 271 E CA -0.177 56.262 56.400 0.064 0.000 0.870 271 E CB -0.224 29.497 29.700 0.035 0.000 0.944 271 E HN 0.491 nan 8.360 nan 0.000 0.492 272 N N 2.577 121.333 118.700 0.094 0.000 2.406 272 N HA 0.045 4.784 4.740 -0.001 0.000 0.251 272 N C -1.630 173.891 175.510 0.019 0.000 1.069 272 N CA -1.562 51.507 53.050 0.032 0.000 0.947 272 N CB 1.433 39.938 38.487 0.030 0.000 1.111 272 N HN -0.123 nan 8.380 nan 0.000 0.497 273 P HA -0.102 nan 4.420 nan 0.000 0.225 273 P C 1.440 178.706 177.300 -0.057 0.000 1.148 273 P CA 0.698 63.793 63.100 -0.008 0.000 0.779 273 P CB 0.530 32.225 31.700 -0.007 0.000 0.780 274 L N -0.491 120.621 121.223 -0.186 0.000 2.141 274 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 274 L C 1.971 178.743 176.870 -0.163 0.000 1.094 274 L CA 1.227 55.913 54.840 -0.257 0.000 0.763 274 L CB -0.955 40.813 42.059 -0.486 0.000 0.908 274 L HN 0.138 nan 8.230 nan 0.000 0.437 275 H N -1.020 118.144 119.070 0.157 0.000 2.507 275 H HA 0.219 4.774 4.556 -0.001 0.000 0.294 275 H C 0.221 175.589 175.328 0.067 0.000 1.064 275 H CA -0.255 55.912 56.048 0.199 0.000 1.138 275 H CB 0.002 29.964 29.762 0.333 0.000 1.515 275 H HN 0.199 nan 8.280 nan 0.000 0.547 276 Q N 2.210 122.038 119.800 0.047 0.000 2.262 276 Q HA 0.147 4.487 4.340 -0.001 0.000 0.272 276 Q C -2.106 173.802 176.000 -0.154 0.000 1.076 276 Q CA -1.584 54.135 55.803 -0.141 0.000 0.905 276 Q CB 0.781 29.489 28.738 -0.051 0.000 1.182 276 Q HN 0.242 nan 8.270 nan 0.000 0.390 277 P HA -0.071 nan 4.420 nan 0.000 0.267 277 P C -0.600 176.664 177.300 -0.060 0.000 1.201 277 P CA 0.238 63.254 63.100 -0.141 0.000 0.775 277 P CB 0.599 32.200 31.700 -0.165 0.000 0.854 278 S N 2.365 118.058 115.700 -0.011 0.000 2.433 278 S HA 0.405 4.874 4.470 -0.001 0.000 0.310 278 S C -1.841 172.783 174.600 0.040 0.000 1.097 278 S CA -1.865 56.353 58.200 0.030 0.000 1.103 278 S CB 0.556 63.800 63.200 0.074 0.000 0.992 278 S HN 0.167 nan 8.310 nan 0.000 0.469 279 P HA -0.057 nan 4.420 nan 0.000 0.216 279 P C 1.228 178.562 177.300 0.057 0.000 1.150 279 P CA 1.035 64.157 63.100 0.037 0.000 0.837 279 P CB 0.168 31.885 31.700 0.029 0.000 0.786 280 S N -0.851 114.912 115.700 0.105 0.000 2.387 280 S HA -0.077 4.392 4.470 -0.001 0.000 0.226 280 S C 1.724 176.396 174.600 0.120 0.000 1.026 280 S CA 0.633 58.926 58.200 0.155 0.000 0.972 280 S CB -0.982 62.402 63.200 0.307 0.000 0.814 280 S HN 0.055 nan 8.310 nan 0.000 0.477 281 L N 2.673 123.980 121.223 0.140 0.000 2.056 281 L HA 0.013 4.352 4.340 -0.001 0.000 0.207 281 L C 1.550 178.406 176.870 -0.022 0.000 1.078 281 L CA 1.643 56.521 54.840 0.064 0.000 0.749 281 L CB -0.852 41.267 42.059 0.100 0.000 0.901 281 L HN 0.102 nan 8.230 nan 0.000 0.433 282 N N 0.026 118.728 118.700 0.002 0.000 2.142 282 N HA -0.204 4.536 4.740 -0.001 0.000 0.186 282 N C 1.786 177.297 175.510 0.001 0.000 1.023 282 N CA 1.424 54.471 53.050 -0.004 0.000 0.852 282 N CB -0.323 38.170 38.487 0.011 0.000 0.998 282 N HN 0.405 nan 8.380 nan 0.000 0.424 283 K N 0.968 121.370 120.400 0.004 0.000 2.057 283 K HA -0.038 4.281 4.320 -0.001 0.000 0.207 283 K C 1.904 178.491 176.600 -0.021 0.000 1.049 283 K CA 0.815 57.102 56.287 0.000 0.000 0.931 283 K CB -0.111 32.394 32.500 0.008 0.000 0.714 283 K HN 0.100 nan 8.250 nan 0.000 0.440 284 L N 0.479 121.665 121.223 -0.062 0.000 2.056 284 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 284 L C 2.370 179.226 176.870 -0.024 0.000 1.078 284 L CA 0.777 55.554 54.840 -0.105 0.000 0.749 284 L CB -0.306 41.590 42.059 -0.271 0.000 0.901 284 L HN 0.032 nan 8.230 nan 0.000 0.433 285 V N 0.016 119.945 119.914 0.026 0.000 2.427 285 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 285 V C 2.699 178.917 176.094 0.206 0.000 1.051 285 V CA 1.668 64.079 62.300 0.186 0.000 1.048 285 V CB -0.781 31.043 31.823 0.000 0.000 0.666 285 V HN 0.466 nan 8.190 nan 0.000 0.456 286 A N -0.187 122.684 122.820 0.085 0.000 1.969 286 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 286 A C 1.945 179.553 177.584 0.040 0.000 1.169 286 A CA 1.396 53.476 52.037 0.070 0.000 0.635 286 A CB -0.329 18.694 19.000 0.040 0.000 0.810 286 A HN 0.651 nan 8.150 nan 0.000 0.445 287 E N 0.074 120.275 120.200 0.002 0.000 2.437 287 E HA 0.042 4.391 4.350 -0.001 0.000 0.189 287 E C -0.475 176.053 176.600 -0.120 0.000 1.054 287 E CA -0.203 56.170 56.400 -0.044 0.000 0.874 287 E CB -0.069 29.601 29.700 -0.049 0.000 1.011 287 E HN 0.505 nan 8.360 nan 0.000 0.474 288 N N 1.621 120.236 118.700 -0.142 0.000 2.747 288 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 288 N C -0.942 174.067 175.510 -0.835 0.000 1.107 288 N CA 0.970 53.686 53.050 -0.557 0.000 0.707 288 N CB -1.073 37.166 38.487 -0.414 0.000 1.054 288 N HN 0.294 nan 8.380 nan 0.000 0.555 289 K N 0.401 120.534 120.400 -0.446 0.000 2.357 289 K HA 0.255 4.574 4.320 -0.001 0.000 0.251 289 K C 0.214 176.757 176.600 -0.094 0.000 1.069 289 K CA -0.405 55.708 56.287 -0.291 0.000 0.994 289 K CB 0.201 32.608 32.500 -0.155 0.000 1.411 289 K HN -0.041 nan 8.250 nan 0.000 0.450 290 F N 0.770 120.663 119.950 -0.096 0.000 2.749 290 F HA 0.252 4.779 4.527 -0.002 0.000 0.300 290 F C 1.350 177.093 175.800 -0.096 0.000 1.103 290 F CA -0.474 57.455 58.000 -0.119 0.000 1.342 290 F CB 0.109 39.044 39.000 -0.109 0.000 1.098 290 F HN 0.699 nan 8.300 nan 0.000 0.586 291 G N 0.193 109.043 108.800 0.084 0.000 2.236 291 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.231 291 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.231 291 G C 0.658 175.494 174.900 -0.107 0.000 1.334 291 G CA -0.459 44.672 45.100 0.052 0.000 1.137 291 G HN -0.020 nan 8.290 nan 0.000 0.482 292 K N 0.893 121.100 120.400 -0.322 0.000 2.211 292 K HA -0.060 4.259 4.320 -0.001 0.000 0.203 292 K C 2.484 178.928 176.600 -0.261 0.000 1.050 292 K CA 1.614 57.556 56.287 -0.573 0.000 0.945 292 K CB -0.167 32.004 32.500 -0.548 0.000 0.732 292 K HN 0.563 nan 8.250 nan 0.000 0.451 293 K N 0.625 120.934 120.400 -0.152 0.000 2.362 293 K HA -0.073 4.246 4.320 -0.001 0.000 0.200 293 K C 1.268 177.837 176.600 -0.051 0.000 1.046 293 K CA 1.683 57.920 56.287 -0.083 0.000 0.952 293 K CB -0.057 32.420 32.500 -0.038 0.000 0.753 293 K HN 0.053 nan 8.250 nan 0.000 0.466 294 T N -4.096 110.421 114.554 -0.062 0.000 3.132 294 T HA 0.350 4.699 4.350 -0.001 0.000 0.274 294 T C 1.158 175.823 174.700 -0.059 0.000 1.011 294 T CA 0.003 62.047 62.100 -0.094 0.000 0.899 294 T CB 0.691 69.421 68.868 -0.230 0.000 1.089 294 T HN 0.392 nan 8.240 nan 0.000 0.543 295 G N 1.094 109.880 108.800 -0.024 0.000 2.162 295 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 295 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 295 G C -0.170 174.868 174.900 0.231 0.000 0.976 295 G CA 0.495 45.645 45.100 0.083 0.000 0.655 295 G HN 1.026 nan 8.290 nan 0.000 0.533 296 E N -1.693 118.616 120.200 0.181 0.000 2.552 296 E HA 0.505 4.854 4.350 -0.001 0.000 0.297 296 E C 0.408 177.079 176.600 0.119 0.000 1.038 296 E CA 0.105 56.644 56.400 0.232 0.000 0.856 296 E CB 0.263 30.022 29.700 0.099 0.000 1.222 296 E HN 0.767 nan 8.360 nan 0.000 0.422 297 G N 2.047 110.949 108.800 0.169 0.000 3.193 297 G HA2 0.184 4.143 3.960 -0.001 0.000 0.186 297 G HA3 0.184 4.143 3.960 -0.001 0.000 0.186 297 G C 0.005 174.814 174.900 -0.151 0.000 1.536 297 G CA -0.113 44.972 45.100 -0.025 0.000 0.943 297 G HN 0.380 nan 8.290 nan 0.000 0.781 298 F N 0.215 120.172 119.950 0.012 0.000 2.335 298 F HA 0.403 4.930 4.527 -0.000 0.000 0.296 298 F C 0.484 176.092 175.800 -0.321 0.000 1.091 298 F CA 0.264 58.146 58.000 -0.196 0.000 1.399 298 F CB 0.037 38.853 39.000 -0.308 0.000 1.067 298 F HN -0.022 nan 8.300 nan 0.000 0.520 299 Y N -0.216 120.209 120.300 0.208 0.000 2.549 299 Y HA 0.482 5.031 4.550 -0.002 0.000 0.339 299 Y C 0.022 175.817 175.900 -0.175 0.000 1.053 299 Y CA -2.086 55.979 58.100 -0.058 0.000 1.105 299 Y CB 0.864 39.195 38.460 -0.216 0.000 1.258 299 Y HN -0.350 nan 8.280 nan 0.000 0.478 300 K N 1.203 121.535 120.400 -0.113 0.000 2.138 300 K HA 0.497 4.816 4.320 -0.001 0.000 0.263 300 K C -1.377 175.006 176.600 -0.361 0.000 0.965 300 K CA -0.504 55.723 56.287 -0.100 0.000 0.868 300 K CB 1.165 33.651 32.500 -0.025 0.000 1.083 300 K HN 0.509 nan 8.250 nan 0.000 0.443 301 Y N 0.399 120.741 120.300 0.070 0.000 2.968 301 Y HA 0.333 4.882 4.550 -0.001 0.000 0.316 301 Y C 0.579 176.500 175.900 0.035 0.000 1.359 301 Y CA -1.103 57.032 58.100 0.057 0.000 1.107 301 Y CB 0.340 38.841 38.460 0.069 0.000 1.374 301 Y HN 0.223 nan 8.280 nan 0.000 0.621 302 K N 0.000 120.536 120.400 0.227 0.000 2.780 302 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 302 K CA 0.000 56.359 56.287 0.119 0.000 0.838 302 K CB 0.000 32.560 32.500 0.100 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543