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_A 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 0.000 176.628 176.600 0.046 0.000 0.988 12 K CA 0.000 56.313 56.287 0.044 0.000 0.838 12 K CB 0.000 32.523 32.500 0.039 0.000 1.064 13 I N -0.061 120.543 120.570 0.058 0.000 2.886 13 I HA 0.550 4.652 4.170 -0.114 0.000 0.299 13 I C -0.319 175.838 176.117 0.066 0.000 1.044 13 I CA -0.679 60.665 61.300 0.072 0.000 1.310 13 I CB 0.855 38.927 38.000 0.120 0.000 1.441 13 I HN 0.337 nan 8.210 nan 0.000 0.578 14 I N 4.750 125.364 120.570 0.074 0.000 2.382 14 I HA 0.231 4.333 4.170 -0.114 0.000 0.285 14 I C -0.377 175.793 176.117 0.090 0.000 1.007 14 I CA -0.950 60.400 61.300 0.083 0.000 1.142 14 I CB 1.727 39.775 38.000 0.080 0.000 1.289 14 I HN 0.383 nan 8.210 nan 0.000 0.453 15 V N 8.017 127.972 119.914 0.070 0.000 2.434 15 V HA 0.012 4.064 4.120 -0.114 0.000 0.281 15 V C 0.929 177.119 176.094 0.160 0.000 1.005 15 V CA 0.732 63.028 62.300 -0.007 0.000 1.089 15 V CB 0.081 31.700 31.823 -0.340 0.000 0.978 15 V HN 0.807 nan 8.190 nan 0.000 0.474 16 K N 2.362 122.851 120.400 0.149 0.000 2.424 16 K HA 0.167 4.419 4.320 -0.114 0.000 0.200 16 K C 0.318 177.036 176.600 0.196 0.000 1.279 16 K CA -0.240 56.169 56.287 0.202 0.000 0.918 16 K CB 0.536 33.120 32.500 0.140 0.000 1.287 16 K HN 0.702 nan 8.250 nan 0.000 0.502 17 H N 1.303 120.413 119.070 0.066 0.000 2.519 17 H HA 0.369 4.863 4.556 -0.103 0.000 0.316 17 H C -1.381 173.937 175.328 -0.015 0.000 1.065 17 H CA -0.471 55.603 56.048 0.043 0.000 1.264 17 H CB 0.728 30.516 29.762 0.043 0.000 1.413 17 H HN -0.239 nan 8.280 nan 0.000 0.465 18 V N 4.951 124.626 119.914 -0.399 0.000 2.604 18 V HA 0.347 4.398 4.120 -0.114 0.000 0.305 18 V C -0.163 175.737 176.094 -0.325 0.000 1.043 18 V CA -0.819 61.300 62.300 -0.301 0.000 0.888 18 V CB 2.090 33.786 31.823 -0.212 0.000 0.995 18 V HN 0.885 nan 8.190 nan 0.000 0.429 19 T N 3.680 118.115 114.554 -0.198 0.000 2.809 19 T HA 0.493 4.775 4.350 -0.114 0.000 0.296 19 T C -0.440 174.176 174.700 -0.140 0.000 1.015 19 T CA -0.307 61.704 62.100 -0.149 0.000 0.954 19 T CB 1.295 70.115 68.868 -0.081 0.000 0.950 19 T HN 0.348 nan 8.240 nan 0.000 0.450 20 V N 5.674 125.506 119.914 -0.138 0.000 2.347 20 V HA 0.419 4.470 4.120 -0.114 0.000 0.280 20 V C 0.085 176.095 176.094 -0.141 0.000 1.021 20 V CA -0.759 61.459 62.300 -0.137 0.000 0.847 20 V CB 0.911 32.652 31.823 -0.138 0.000 0.990 20 V HN 0.810 nan 8.190 nan 0.000 0.444 21 I N 4.864 125.338 120.570 -0.161 0.000 2.297 21 I HA 0.688 4.789 4.170 -0.114 0.000 0.291 21 I C 0.749 176.774 176.117 -0.152 0.000 1.033 21 I CA 0.016 61.211 61.300 -0.175 0.000 1.253 21 I CB 1.103 38.955 38.000 -0.248 0.000 1.396 21 I HN 0.839 nan 8.210 nan 0.000 0.476 22 G N 3.676 112.397 108.800 -0.130 0.000 3.400 22 G HA2 0.043 3.934 3.960 -0.114 0.000 0.679 22 G HA3 0.043 3.934 3.960 -0.114 0.000 0.679 22 G C -0.040 174.798 174.900 -0.104 0.000 1.239 22 G CA -0.487 44.545 45.100 -0.112 0.000 1.049 22 G HN 0.937 nan 8.290 nan 0.000 0.539 23 G N 0.532 109.278 108.800 -0.089 0.000 3.805 23 G HA2 0.645 4.536 3.960 -0.114 0.000 0.290 23 G HA3 0.645 4.536 3.960 -0.114 0.000 0.290 23 G C 0.953 175.807 174.900 -0.077 0.000 1.077 23 G CA 0.966 46.016 45.100 -0.084 0.000 0.852 23 G HN 1.249 nan 8.290 nan 0.000 0.531 24 G N 0.123 108.876 108.800 -0.079 0.000 2.546 24 G HA2 0.289 4.180 3.960 -0.114 0.000 0.239 24 G HA3 0.289 4.180 3.960 -0.114 0.000 0.239 24 G C 1.312 176.158 174.900 -0.089 0.000 1.476 24 G CA -0.579 44.476 45.100 -0.075 0.000 1.064 24 G HN 0.140 nan 8.290 nan 0.000 0.561 25 L N -0.532 120.632 121.223 -0.098 0.000 2.043 25 L HA -0.165 4.107 4.340 -0.114 0.000 0.212 25 L C 2.983 179.787 176.870 -0.109 0.000 1.075 25 L CA 1.213 55.982 54.840 -0.119 0.000 0.752 25 L CB -0.375 41.594 42.059 -0.150 0.000 0.891 25 L HN 0.339 nan 8.230 nan 0.000 0.432 26 M N -0.971 118.563 119.600 -0.109 0.000 2.299 26 M HA 0.064 4.475 4.480 -0.114 0.000 0.264 26 M C 2.450 178.654 176.300 -0.159 0.000 1.095 26 M CA 1.477 56.703 55.300 -0.123 0.000 1.165 26 M CB -1.790 30.736 32.600 -0.123 0.000 1.349 26 M HN 0.217 nan 8.290 nan 0.000 0.446 27 G N 0.711 109.424 108.800 -0.145 0.000 2.491 27 G HA2 -0.193 3.698 3.960 -0.114 0.000 0.218 27 G HA3 -0.193 3.698 3.960 -0.114 0.000 0.218 27 G C 1.660 176.472 174.900 -0.147 0.000 1.180 27 G CA 1.744 46.751 45.100 -0.154 0.000 0.774 27 G HN 0.522 nan 8.290 nan 0.000 0.562 28 A N 0.745 123.496 122.820 -0.115 0.000 1.917 28 A HA 0.085 4.337 4.320 -0.114 0.000 0.219 28 A C 2.722 180.246 177.584 -0.099 0.000 1.182 28 A CA 2.335 54.314 52.037 -0.096 0.000 0.633 28 A CB -1.112 17.842 19.000 -0.077 0.000 0.819 28 A HN 0.629 nan 8.150 nan 0.000 0.448 29 G N -0.220 108.516 108.800 -0.107 0.000 2.402 29 G HA2 -0.126 3.766 3.960 -0.114 0.000 0.216 29 G HA3 -0.126 3.766 3.960 -0.114 0.000 0.216 29 G C 1.519 176.325 174.900 -0.158 0.000 1.162 29 G CA 1.016 46.059 45.100 -0.095 0.000 0.777 29 G HN 0.490 nan 8.290 nan 0.000 0.539 30 I N 1.380 121.783 120.570 -0.279 0.000 2.226 30 I HA -0.159 3.942 4.170 -0.114 0.000 0.245 30 I C 3.276 179.249 176.117 -0.240 0.000 1.100 30 I CA 0.945 61.981 61.300 -0.440 0.000 1.374 30 I CB -0.233 37.383 38.000 -0.639 0.000 1.057 30 I HN 0.239 nan 8.210 nan 0.000 0.413 31 A N 0.203 122.920 122.820 -0.172 0.000 1.902 31 A HA -0.281 3.971 4.320 -0.114 0.000 0.217 31 A C 2.340 179.880 177.584 -0.073 0.000 1.181 31 A CA 1.807 53.778 52.037 -0.109 0.000 0.623 31 A CB -0.730 18.209 19.000 -0.102 0.000 0.818 31 A HN 0.502 nan 8.150 nan 0.000 0.443 32 Q N -0.231 119.526 119.800 -0.071 0.000 2.061 32 Q HA -0.153 4.118 4.340 -0.114 0.000 0.204 32 Q C 1.959 177.956 176.000 -0.006 0.000 0.984 32 Q CA 2.230 58.009 55.803 -0.040 0.000 0.846 32 Q CB -0.211 28.512 28.738 -0.025 0.000 0.902 32 Q HN 0.418 nan 8.270 nan 0.000 0.421 33 V N 0.808 120.713 119.914 -0.015 0.000 2.358 33 V HA -0.217 3.834 4.120 -0.114 0.000 0.246 33 V C 2.364 178.480 176.094 0.037 0.000 1.047 33 V CA 1.628 63.940 62.300 0.020 0.000 1.035 33 V CB -1.026 30.795 31.823 -0.003 0.000 0.658 33 V HN 0.511 nan 8.190 nan 0.000 0.452 34 A N 0.153 122.971 122.820 -0.005 0.000 1.902 34 A HA -0.125 4.126 4.320 -0.114 0.000 0.217 34 A C 2.429 180.148 177.584 0.226 0.000 1.181 34 A CA 2.177 54.249 52.037 0.059 0.000 0.623 34 A CB -0.791 18.233 19.000 0.041 0.000 0.818 34 A HN 0.554 nan 8.150 nan 0.000 0.443 35 A N -0.094 122.786 122.820 0.099 0.000 1.858 35 A HA 0.165 4.416 4.320 -0.114 0.000 0.216 35 A C 2.524 180.149 177.584 0.068 0.000 1.190 35 A CA 2.155 54.232 52.037 0.065 0.000 0.617 35 A CB -1.167 17.825 19.000 -0.014 0.000 0.827 35 A HN 1.158 nan 8.150 nan 0.000 0.443 36 A N -0.356 122.504 122.820 0.067 0.000 2.024 36 A HA -0.069 4.183 4.320 -0.114 0.000 0.220 36 A C 1.999 179.697 177.584 0.190 0.000 1.164 36 A CA 2.151 54.266 52.037 0.129 0.000 0.643 36 A CB -1.166 17.968 19.000 0.224 0.000 0.806 36 A HN 0.842 nan 8.150 nan 0.000 0.451 37 T N -4.186 110.484 114.554 0.193 0.000 3.273 37 T HA 0.451 4.732 4.350 -0.114 0.000 0.254 37 T C 1.040 175.768 174.700 0.045 0.000 1.002 37 T CA 0.730 62.937 62.100 0.179 0.000 0.913 37 T CB -0.228 68.788 68.868 0.248 0.000 1.056 37 T HN 1.654 nan 8.240 nan 0.000 0.576 38 G N 1.414 110.229 108.800 0.024 0.000 2.147 38 G HA2 -0.211 3.680 3.960 -0.114 0.000 0.244 38 G HA3 -0.211 3.680 3.960 -0.114 0.000 0.244 38 G C -0.343 174.432 174.900 -0.209 0.000 1.005 38 G CA -0.106 44.935 45.100 -0.098 0.000 0.713 38 G HN 0.777 nan 8.290 nan 0.000 0.515 39 H N 0.066 119.181 119.070 0.075 0.000 2.472 39 H HA 0.627 5.115 4.556 -0.113 0.000 0.338 39 H C 0.746 176.092 175.328 0.031 0.000 1.133 39 H CA 0.172 56.270 56.048 0.083 0.000 1.216 39 H CB 1.377 31.234 29.762 0.159 0.000 1.497 39 H HN 0.311 nan 8.280 nan 0.000 0.500 40 T N 0.441 115.066 114.554 0.118 0.000 2.832 40 T HA 0.487 4.768 4.350 -0.114 0.000 0.296 40 T C -0.100 174.550 174.700 -0.083 0.000 0.968 40 T CA -0.672 61.452 62.100 0.040 0.000 1.107 40 T CB 0.062 68.992 68.868 0.104 0.000 0.916 40 T HN 0.265 nan 8.240 nan 0.000 0.517 41 V N 3.445 123.307 119.914 -0.087 0.000 2.769 41 V HA 0.627 4.678 4.120 -0.114 0.000 0.312 41 V C -0.355 175.657 176.094 -0.137 0.000 1.061 41 V CA -0.963 61.249 62.300 -0.147 0.000 0.931 41 V CB 2.203 33.980 31.823 -0.076 0.000 1.010 41 V HN 0.877 nan 8.190 nan 0.000 0.433 42 V N 4.781 124.596 119.914 -0.165 0.000 2.409 42 V HA 0.407 4.459 4.120 -0.114 0.000 0.290 42 V C -0.611 175.426 176.094 -0.094 0.000 1.017 42 V CA -0.451 61.794 62.300 -0.091 0.000 0.841 42 V CB 1.556 33.356 31.823 -0.039 0.000 1.003 42 V HN 0.671 nan 8.190 nan 0.000 0.426 43 L N 7.285 128.460 121.223 -0.081 0.000 2.260 43 L HA 0.616 4.887 4.340 -0.114 0.000 0.289 43 L C -0.271 176.549 176.870 -0.082 0.000 1.057 43 L CA 0.357 55.145 54.840 -0.087 0.000 0.811 43 L CB 1.347 43.357 42.059 -0.081 0.000 1.184 43 L HN 0.444 nan 8.230 nan 0.000 0.429 44 V N 5.112 124.968 119.914 -0.097 0.000 2.547 44 V HA 0.638 4.689 4.120 -0.114 0.000 0.299 44 V C -0.219 175.815 176.094 -0.101 0.000 1.040 44 V CA -0.569 61.672 62.300 -0.099 0.000 0.913 44 V CB 1.568 33.320 31.823 -0.118 0.000 0.992 44 V HN 0.814 nan 8.190 nan 0.000 0.449 45 D N 1.135 121.481 120.400 -0.090 0.000 2.692 45 D HA 0.261 4.832 4.640 -0.114 0.000 0.303 45 D C 0.390 176.643 176.300 -0.078 0.000 1.278 45 D CA -0.481 53.468 54.000 -0.085 0.000 0.852 45 D CB 2.143 42.900 40.800 -0.072 0.000 1.375 45 D HN 0.480 nan 8.370 nan 0.000 0.453 46 Q N -0.598 119.160 119.800 -0.070 0.000 2.046 46 Q HA 0.030 4.301 4.340 -0.114 0.000 0.200 46 Q C 0.937 176.906 176.000 -0.052 0.000 0.975 46 Q CA 1.175 56.941 55.803 -0.063 0.000 0.836 46 Q CB -0.030 28.674 28.738 -0.056 0.000 0.896 46 Q HN 0.576 nan 8.270 nan 0.000 0.428 47 T N -3.026 111.501 114.554 -0.045 0.000 2.926 47 T HA 0.311 4.593 4.350 -0.114 0.000 0.289 47 T C 0.505 175.182 174.700 -0.038 0.000 1.054 47 T CA -0.783 61.295 62.100 -0.038 0.000 1.015 47 T CB 2.041 70.891 68.868 -0.030 0.000 1.167 47 T HN -0.094 nan 8.240 nan 0.000 0.526 48 E N 0.069 120.249 120.200 -0.033 0.000 2.158 48 E HA -0.052 4.229 4.350 -0.114 0.000 0.191 48 E C 1.516 178.099 176.600 -0.029 0.000 0.982 48 E CA 1.277 57.658 56.400 -0.031 0.000 0.823 48 E CB -0.306 29.378 29.700 -0.028 0.000 0.766 48 E HN 0.663 nan 8.360 nan 0.000 0.468 49 D N 0.043 120.428 120.400 -0.026 0.000 2.117 49 D HA -0.143 4.428 4.640 -0.114 0.000 0.197 49 D C 2.028 178.313 176.300 -0.025 0.000 0.987 49 D CA 1.068 55.054 54.000 -0.023 0.000 0.829 49 D CB -0.067 40.721 40.800 -0.019 0.000 0.961 49 D HN 0.305 nan 8.370 nan 0.000 0.460 50 I N 0.925 121.478 120.570 -0.028 0.000 2.142 50 I HA -0.263 3.839 4.170 -0.114 0.000 0.240 50 I C 2.560 178.655 176.117 -0.036 0.000 1.078 50 I CA 0.818 62.099 61.300 -0.031 0.000 1.343 50 I CB -0.247 37.732 38.000 -0.034 0.000 1.046 50 I HN -0.039 nan 8.210 nan 0.000 0.405 51 L N 0.483 121.682 121.223 -0.040 0.000 2.083 51 L HA -0.219 4.052 4.340 -0.114 0.000 0.209 51 L C 2.834 179.681 176.870 -0.038 0.000 1.083 51 L CA 1.307 56.121 54.840 -0.043 0.000 0.752 51 L CB -0.710 41.322 42.059 -0.044 0.000 0.899 51 L HN 0.266 nan 8.230 nan 0.000 0.433 52 A N 0.018 122.818 122.820 -0.033 0.000 1.902 52 A HA -0.254 3.997 4.320 -0.114 0.000 0.217 52 A C 2.415 179.982 177.584 -0.028 0.000 1.181 52 A CA 1.980 53.999 52.037 -0.029 0.000 0.623 52 A CB -0.420 18.565 19.000 -0.025 0.000 0.818 52 A HN 0.345 nan 8.150 nan 0.000 0.443 53 K N -0.191 120.192 120.400 -0.028 0.000 2.025 53 K HA -0.105 4.147 4.320 -0.114 0.000 0.207 53 K C 2.232 178.813 176.600 -0.032 0.000 1.049 53 K CA 1.571 57.842 56.287 -0.027 0.000 0.933 53 K CB -0.200 32.286 32.500 -0.024 0.000 0.714 53 K HN 0.431 nan 8.250 nan 0.000 0.438 54 S N 1.192 116.869 115.700 -0.038 0.000 2.351 54 S HA -0.178 4.224 4.470 -0.114 0.000 0.220 54 S C 1.865 176.439 174.600 -0.044 0.000 1.035 54 S CA 1.631 59.804 58.200 -0.045 0.000 1.031 54 S CB -0.289 62.879 63.200 -0.053 0.000 0.928 54 S HN 0.356 nan 8.310 nan 0.000 0.433 55 K N 1.395 121.769 120.400 -0.044 0.000 2.209 55 K HA -0.107 4.144 4.320 -0.114 0.000 0.204 55 K C 2.207 178.784 176.600 -0.038 0.000 1.048 55 K CA 1.173 57.433 56.287 -0.044 0.000 0.940 55 K CB -0.080 32.393 32.500 -0.044 0.000 0.729 55 K HN 0.240 nan 8.250 nan 0.000 0.451 56 K N -0.243 120.137 120.400 -0.032 0.000 2.025 56 K HA -0.110 4.141 4.320 -0.114 0.000 0.207 56 K C 2.025 178.612 176.600 -0.022 0.000 1.049 56 K CA 1.646 57.918 56.287 -0.025 0.000 0.933 56 K CB -0.344 32.144 32.500 -0.021 0.000 0.714 56 K HN 0.262 nan 8.250 nan 0.000 0.438 57 G N 1.570 110.355 108.800 -0.024 0.000 2.418 57 G HA2 -0.224 3.667 3.960 -0.114 0.000 0.217 57 G HA3 -0.224 3.667 3.960 -0.114 0.000 0.217 57 G C 1.521 176.410 174.900 -0.018 0.000 1.158 57 G CA 0.945 46.033 45.100 -0.020 0.000 0.771 57 G HN 0.299 nan 8.290 nan 0.000 0.545 58 I N 0.426 120.979 120.570 -0.028 0.000 2.361 58 I HA -0.153 3.949 4.170 -0.114 0.000 0.251 58 I C 2.619 178.722 176.117 -0.023 0.000 1.133 58 I CA 1.312 62.595 61.300 -0.029 0.000 1.413 58 I CB -0.173 37.800 38.000 -0.046 0.000 1.073 58 I HN 0.325 nan 8.210 nan 0.000 0.424 59 E N 1.209 121.393 120.200 -0.026 0.000 2.047 59 E HA -0.258 4.023 4.350 -0.114 0.000 0.191 59 E C 1.986 178.588 176.600 0.003 0.000 0.987 59 E CA 1.349 57.736 56.400 -0.023 0.000 0.799 59 E CB 0.124 29.809 29.700 -0.025 0.000 0.752 59 E HN 0.360 nan 8.360 nan 0.000 0.449 60 E N 0.215 120.419 120.200 0.008 0.000 2.118 60 E HA -0.163 4.118 4.350 -0.114 0.000 0.195 60 E C 1.971 178.596 176.600 0.041 0.000 0.992 60 E CA 1.241 57.655 56.400 0.023 0.000 0.804 60 E CB -0.226 29.485 29.700 0.019 0.000 0.741 60 E HN 0.107 nan 8.360 nan 0.000 0.458 61 S N -0.559 115.164 115.700 0.038 0.000 2.383 61 S HA -0.059 4.343 4.470 -0.114 0.000 0.227 61 S C 1.785 176.441 174.600 0.094 0.000 1.026 61 S CA 0.711 58.946 58.200 0.060 0.000 0.981 61 S CB -0.114 63.114 63.200 0.047 0.000 0.818 61 S HN 0.196 nan 8.310 nan 0.000 0.472 62 L N 0.868 122.142 121.223 0.085 0.000 2.109 62 L HA 0.002 4.273 4.340 -0.114 0.000 0.207 62 L C 2.964 179.945 176.870 0.185 0.000 1.086 62 L CA 0.765 55.694 54.840 0.149 0.000 0.760 62 L CB -0.439 41.632 42.059 0.021 0.000 0.910 62 L HN 0.191 nan 8.230 nan 0.000 0.437 63 R N 0.835 121.402 120.500 0.111 0.000 2.083 63 R HA -0.147 4.125 4.340 -0.114 0.000 0.237 63 R C 2.151 178.524 176.300 0.121 0.000 1.137 63 R CA 1.287 57.452 56.100 0.108 0.000 0.951 63 R CB -0.628 29.712 30.300 0.066 0.000 0.851 63 R HN 0.403 nan 8.270 nan 0.000 0.434 64 K N 0.303 120.765 120.400 0.103 0.000 2.044 64 K HA -0.118 4.133 4.320 -0.114 0.000 0.210 64 K C 2.168 178.833 176.600 0.108 0.000 1.049 64 K CA 1.695 58.038 56.287 0.092 0.000 0.927 64 K CB -0.338 32.210 32.500 0.080 0.000 0.713 64 K HN -0.040 nan 8.250 nan 0.000 0.443 65 V N 1.398 121.400 119.914 0.145 0.000 2.295 65 V HA -0.290 3.762 4.120 -0.114 0.000 0.246 65 V C 2.401 178.599 176.094 0.174 0.000 1.049 65 V CA 2.061 64.451 62.300 0.150 0.000 1.024 65 V CB -0.859 31.102 31.823 0.230 0.000 0.648 65 V HN 0.397 nan 8.190 nan 0.000 0.447 66 A N 0.174 123.158 122.820 0.274 0.000 1.841 66 A HA -0.277 3.974 4.320 -0.114 0.000 0.216 66 A C 2.221 179.961 177.584 0.260 0.000 1.199 66 A CA 2.203 54.458 52.037 0.364 0.000 0.621 66 A CB -0.632 18.542 19.000 0.290 0.000 0.835 66 A HN 0.537 nan 8.150 nan 0.000 0.445 67 K N -0.363 120.135 120.400 0.163 0.000 2.362 67 K HA -0.184 4.067 4.320 -0.114 0.000 0.202 67 K C 1.713 178.358 176.600 0.075 0.000 1.045 67 K CA 1.675 58.028 56.287 0.109 0.000 0.936 67 K CB -0.130 32.418 32.500 0.080 0.000 0.747 67 K HN 0.532 nan 8.250 nan 0.000 0.467 68 K N -0.165 120.272 120.400 0.061 0.000 2.306 68 K HA 0.029 4.281 4.320 -0.114 0.000 0.200 68 K C 1.902 178.469 176.600 -0.054 0.000 1.083 68 K CA 0.212 56.504 56.287 0.008 0.000 0.959 68 K CB 0.233 32.737 32.500 0.007 0.000 0.994 68 K HN -0.069 nan 8.250 nan 0.000 0.492 69 K N 0.430 120.774 120.400 -0.093 0.000 2.186 69 K HA 0.042 4.293 4.320 -0.114 0.000 0.202 69 K C -0.171 176.083 176.600 -0.577 0.000 1.052 69 K CA 0.889 56.959 56.287 -0.362 0.000 0.965 69 K CB 0.315 32.528 32.500 -0.479 0.000 0.746 69 K HN -0.037 nan 8.250 nan 0.000 0.457 70 F N 0.008 119.932 119.950 -0.043 0.000 2.664 70 F HA 0.373 4.831 4.527 -0.115 0.000 0.322 70 F C 0.709 176.506 175.800 -0.005 0.000 1.324 70 F CA -0.642 57.343 58.000 -0.025 0.000 1.154 70 F CB 0.987 39.980 39.000 -0.013 0.000 1.236 70 F HN -0.027 nan 8.300 nan 0.000 0.532 71 A N -0.379 122.488 122.820 0.079 0.000 1.970 71 A HA -0.007 4.245 4.320 -0.114 0.000 0.216 71 A C 2.097 179.716 177.584 0.059 0.000 1.170 71 A CA 1.109 53.184 52.037 0.064 0.000 0.645 71 A CB -0.020 18.995 19.000 0.025 0.000 0.816 71 A HN 0.296 nan 8.150 nan 0.000 0.447 72 E N -0.167 120.064 120.200 0.051 0.000 2.230 72 E HA -0.016 4.265 4.350 -0.114 0.000 0.192 72 E C 0.172 176.812 176.600 0.067 0.000 0.987 72 E CA 0.373 56.799 56.400 0.044 0.000 0.841 72 E CB -0.023 29.691 29.700 0.023 0.000 0.783 72 E HN 0.504 nan 8.360 nan 0.000 0.481 73 N N 0.785 119.553 118.700 0.115 0.000 2.791 73 N HA 0.092 4.764 4.740 -0.114 0.000 0.265 73 N C -2.064 173.531 175.510 0.142 0.000 1.580 73 N CA -1.597 51.527 53.050 0.123 0.000 0.809 73 N CB 1.127 39.703 38.487 0.148 0.000 1.178 73 N HN -0.169 nan 8.380 nan 0.000 0.499 74 P HA -0.199 nan 4.420 nan 0.000 0.216 74 P C 1.214 178.526 177.300 0.019 0.000 1.150 74 P CA 1.057 64.202 63.100 0.076 0.000 0.843 74 P CB 0.632 32.366 31.700 0.057 0.000 0.787 75 K N 0.240 120.647 120.400 0.012 0.000 2.147 75 K HA -0.090 4.162 4.320 -0.114 0.000 0.205 75 K C 2.107 178.671 176.600 -0.059 0.000 1.049 75 K CA 1.305 57.582 56.287 -0.015 0.000 0.936 75 K CB -0.425 32.073 32.500 -0.002 0.000 0.722 75 K HN -0.011 nan 8.250 nan 0.000 0.446 76 A N 0.313 123.091 122.820 -0.070 0.000 2.016 76 A HA 0.034 4.285 4.320 -0.114 0.000 0.217 76 A C 2.193 179.461 177.584 -0.528 0.000 1.162 76 A CA 1.343 53.272 52.037 -0.179 0.000 0.662 76 A CB -0.606 18.374 19.000 -0.033 0.000 0.812 76 A HN 0.510 nan 8.150 nan 0.000 0.450 77 G N 0.068 108.587 108.800 -0.470 0.000 2.394 77 G HA2 -0.161 3.730 3.960 -0.114 0.000 0.215 77 G HA3 -0.161 3.730 3.960 -0.114 0.000 0.215 77 G C 1.012 175.788 174.900 -0.206 0.000 1.165 77 G CA 1.165 45.937 45.100 -0.547 0.000 0.784 77 G HN 0.505 nan 8.290 nan 0.000 0.535 78 D N 0.491 120.822 120.400 -0.115 0.000 2.144 78 D HA -0.015 4.556 4.640 -0.114 0.000 0.199 78 D C 2.394 178.643 176.300 -0.085 0.000 0.984 78 D CA 0.924 54.885 54.000 -0.066 0.000 0.834 78 D CB -0.019 40.755 40.800 -0.043 0.000 0.955 78 D HN 0.438 nan 8.370 nan 0.000 0.465 79 E N -0.236 119.900 120.200 -0.105 0.000 2.031 79 E HA -0.178 4.103 4.350 -0.114 0.000 0.193 79 E C 1.826 178.375 176.600 -0.085 0.000 0.994 79 E CA 0.589 56.937 56.400 -0.086 0.000 0.800 79 E CB -0.222 29.433 29.700 -0.076 0.000 0.752 79 E HN 0.285 nan 8.360 nan 0.000 0.447 80 F N 1.691 121.486 119.950 -0.259 0.000 2.091 80 F HA -0.258 4.202 4.527 -0.111 0.000 0.299 80 F C 2.063 177.798 175.800 -0.108 0.000 1.103 80 F CA 1.269 59.148 58.000 -0.202 0.000 1.228 80 F CB -0.463 38.334 39.000 -0.338 0.000 0.984 80 F HN -0.205 nan 8.300 nan 0.000 0.477 81 V N 0.725 120.458 119.914 -0.302 0.000 2.261 81 V HA -0.261 3.790 4.120 -0.114 0.000 0.246 81 V C 2.831 178.766 176.094 -0.265 0.000 1.047 81 V CA 2.587 64.689 62.300 -0.330 0.000 1.015 81 V CB -1.754 30.011 31.823 -0.098 0.000 0.642 81 V HN 0.540 nan 8.190 nan 0.000 0.446 82 E N 0.477 120.578 120.200 -0.166 0.000 2.038 82 E HA -0.336 3.946 4.350 -0.114 0.000 0.195 82 E C 2.250 178.770 176.600 -0.134 0.000 1.000 82 E CA 1.998 58.325 56.400 -0.121 0.000 0.803 82 E CB -0.691 28.960 29.700 -0.081 0.000 0.750 82 E HN 0.664 nan 8.360 nan 0.000 0.448 83 K N -0.374 119.940 120.400 -0.142 0.000 2.152 83 K HA -0.147 4.104 4.320 -0.114 0.000 0.206 83 K C 2.353 178.862 176.600 -0.153 0.000 1.048 83 K CA 1.840 58.056 56.287 -0.118 0.000 0.933 83 K CB -0.327 32.123 32.500 -0.084 0.000 0.721 83 K HN 0.423 nan 8.250 nan 0.000 0.447 84 T N 1.268 115.660 114.554 -0.269 0.000 2.809 84 T HA 0.011 4.292 4.350 -0.114 0.000 0.260 84 T C 1.739 176.331 174.700 -0.179 0.000 1.039 84 T CA 0.851 62.786 62.100 -0.274 0.000 1.141 84 T CB -0.033 68.520 68.868 -0.525 0.000 0.869 84 T HN 0.136 nan 8.240 nan 0.000 0.437 85 L N 1.098 122.216 121.223 -0.176 0.000 2.131 85 L HA -0.089 4.182 4.340 -0.114 0.000 0.210 85 L C 2.828 179.647 176.870 -0.084 0.000 1.092 85 L CA 0.977 55.748 54.840 -0.116 0.000 0.759 85 L CB -0.541 41.456 42.059 -0.103 0.000 0.903 85 L HN 0.291 nan 8.230 nan 0.000 0.435 86 S N -0.363 115.287 115.700 -0.083 0.000 2.382 86 S HA -0.158 4.244 4.470 -0.114 0.000 0.228 86 S C 1.841 176.415 174.600 -0.043 0.000 1.027 86 S CA 1.729 59.895 58.200 -0.056 0.000 0.991 86 S CB -0.310 62.859 63.200 -0.052 0.000 0.823 86 S HN 0.602 nan 8.310 nan 0.000 0.469 87 T N -0.103 114.422 114.554 -0.049 0.000 3.317 87 T HA 0.362 4.643 4.350 -0.114 0.000 0.250 87 T C 0.365 175.048 174.700 -0.029 0.000 1.106 87 T CA -0.088 61.996 62.100 -0.027 0.000 0.986 87 T CB -0.704 68.153 68.868 -0.018 0.000 1.010 87 T HN 0.370 nan 8.240 nan 0.000 0.560 88 I N 1.786 122.331 120.570 -0.042 0.000 2.420 88 I HA 0.570 4.671 4.170 -0.114 0.000 0.282 88 I C 0.313 176.406 176.117 -0.040 0.000 1.019 88 I CA -1.153 60.119 61.300 -0.047 0.000 1.130 88 I CB 1.308 39.273 38.000 -0.058 0.000 1.262 88 I HN 0.174 nan 8.210 nan 0.000 0.454 89 A N 4.449 127.249 122.820 -0.033 0.000 2.286 89 A HA 0.809 5.061 4.320 -0.114 0.000 0.286 89 A C 0.222 177.786 177.584 -0.034 0.000 1.097 89 A CA -0.293 51.730 52.037 -0.023 0.000 0.821 89 A CB 0.732 19.733 19.000 0.001 0.000 1.076 89 A HN 0.673 nan 8.150 nan 0.000 0.490 90 T N -1.460 113.076 114.554 -0.031 0.000 2.887 90 T HA 0.740 5.022 4.350 -0.114 0.000 0.288 90 T C -0.401 174.278 174.700 -0.035 0.000 1.021 90 T CA -0.292 61.785 62.100 -0.039 0.000 1.000 90 T CB 1.473 70.317 68.868 -0.039 0.000 1.034 90 T HN 1.547 nan 8.240 nan 0.000 0.467 91 S N 0.399 116.072 115.700 -0.044 0.000 2.556 91 S HA 0.495 4.896 4.470 -0.114 0.000 0.280 91 S C 0.237 174.801 174.600 -0.060 0.000 1.141 91 S CA -0.117 58.056 58.200 -0.045 0.000 0.883 91 S CB 1.362 64.539 63.200 -0.038 0.000 1.103 91 S HN 1.306 nan 8.310 nan 0.000 0.453 92 T N -0.378 114.139 114.554 -0.061 0.000 3.176 92 T HA 0.348 4.629 4.350 -0.114 0.000 0.263 92 T C -0.289 174.359 174.700 -0.088 0.000 1.021 92 T CA -0.150 61.907 62.100 -0.072 0.000 0.905 92 T CB -0.111 68.720 68.868 -0.062 0.000 1.057 92 T HN 0.426 nan 8.240 nan 0.000 0.558 93 D N 0.871 121.216 120.400 -0.091 0.000 2.404 93 D HA 0.574 5.145 4.640 -0.114 0.000 0.267 93 D C 1.180 177.399 176.300 -0.135 0.000 1.194 93 D CA -0.315 53.614 54.000 -0.117 0.000 0.910 93 D CB 1.180 41.920 40.800 -0.099 0.000 1.090 93 D HN 0.198 nan 8.370 nan 0.000 0.511 94 A N 2.955 125.675 122.820 -0.167 0.000 1.883 94 A HA -0.090 4.161 4.320 -0.114 0.000 0.217 94 A C 2.211 179.677 177.584 -0.198 0.000 1.186 94 A CA 1.911 53.843 52.037 -0.175 0.000 0.624 94 A CB -0.491 18.380 19.000 -0.216 0.000 0.822 94 A HN 0.574 nan 8.150 nan 0.000 0.444 95 A N 0.385 123.002 122.820 -0.339 0.000 1.915 95 A HA -0.257 3.994 4.320 -0.114 0.000 0.220 95 A C 2.565 180.007 177.584 -0.238 0.000 1.198 95 A CA 3.201 54.886 52.037 -0.588 0.000 0.647 95 A CB -1.157 17.192 19.000 -1.085 0.000 0.825 95 A HN 1.109 nan 8.150 nan 0.000 0.456 96 S N -0.971 114.646 115.700 -0.138 0.000 2.377 96 S HA -0.055 4.347 4.470 -0.114 0.000 0.223 96 S C 1.760 176.397 174.600 0.062 0.000 1.030 96 S CA 1.118 59.314 58.200 -0.007 0.000 0.970 96 S CB -0.938 62.239 63.200 -0.039 0.000 0.830 96 S HN 0.286 nan 8.310 nan 0.000 0.473 97 V N 3.204 123.132 119.914 0.023 0.000 2.282 97 V HA -0.185 3.866 4.120 -0.114 0.000 0.249 97 V C 2.798 178.962 176.094 0.116 0.000 1.057 97 V CA 1.874 64.214 62.300 0.066 0.000 1.032 97 V CB -1.200 30.642 31.823 0.031 0.000 0.645 97 V HN 0.668 nan 8.190 nan 0.000 0.447 98 V N -1.274 118.694 119.914 0.091 0.000 3.241 98 V HA -0.232 3.820 4.120 -0.114 0.000 0.269 98 V C 2.259 178.454 176.094 0.168 0.000 1.151 98 V CA 2.143 64.514 62.300 0.119 0.000 1.158 98 V CB -1.549 30.329 31.823 0.090 0.000 0.764 98 V HN 0.687 nan 8.190 nan 0.000 0.508 99 H N 1.649 120.783 119.070 0.106 0.000 2.394 99 H HA -0.113 4.369 4.556 -0.123 0.000 0.297 99 H C 1.598 176.979 175.328 0.089 0.000 1.113 99 H CA 1.936 58.054 56.048 0.117 0.000 1.277 99 H CB 0.009 29.828 29.762 0.095 0.000 1.370 99 H HN 0.628 nan 8.280 nan 0.000 0.506 100 S N -0.075 115.640 115.700 0.025 0.000 2.407 100 S HA 0.238 4.639 4.470 -0.114 0.000 0.166 100 S C -0.741 173.841 174.600 -0.030 0.000 1.445 100 S CA -0.274 57.906 58.200 -0.033 0.000 1.260 100 S CB -0.020 63.159 63.200 -0.035 0.000 1.401 100 S HN 0.437 nan 8.310 nan 0.000 0.379 101 T N 0.428 115.013 114.554 0.051 0.000 2.932 101 T HA 0.425 4.707 4.350 -0.114 0.000 0.289 101 T C 0.337 175.070 174.700 0.055 0.000 1.039 101 T CA -0.493 61.731 62.100 0.206 0.000 1.024 101 T CB 1.326 70.345 68.868 0.251 0.000 1.090 101 T HN 0.310 nan 8.240 nan 0.000 0.496 102 D N 0.946 121.417 120.400 0.119 0.000 2.271 102 D HA 0.172 4.743 4.640 -0.114 0.000 0.206 102 D C 0.093 176.329 176.300 -0.106 0.000 0.967 102 D CA 0.598 54.592 54.000 -0.012 0.000 0.867 102 D CB 0.434 41.277 40.800 0.072 0.000 0.960 102 D HN 0.261 nan 8.370 nan 0.000 0.509 103 L N 0.382 121.550 121.223 -0.093 0.000 2.588 103 L HA 0.281 4.552 4.340 -0.114 0.000 0.263 103 L C -1.666 175.148 176.870 -0.094 0.000 0.935 103 L CA -0.625 54.140 54.840 -0.125 0.000 0.891 103 L CB 2.161 44.034 42.059 -0.310 0.000 1.318 103 L HN -0.359 nan 8.230 nan 0.000 0.409 104 V N 5.199 125.096 119.914 -0.027 0.000 2.427 104 V HA 0.598 4.650 4.120 -0.114 0.000 0.286 104 V C -0.428 175.625 176.094 -0.069 0.000 1.034 104 V CA -0.573 61.672 62.300 -0.091 0.000 0.893 104 V CB 1.712 33.402 31.823 -0.221 0.000 0.982 104 V HN 0.525 nan 8.190 nan 0.000 0.452 105 V N 4.350 124.217 119.914 -0.078 0.000 2.325 105 V HA 0.331 4.382 4.120 -0.114 0.000 0.280 105 V C 0.112 176.178 176.094 -0.047 0.000 1.016 105 V CA -0.578 61.707 62.300 -0.024 0.000 0.818 105 V CB 1.436 33.249 31.823 -0.017 0.000 1.019 105 V HN 0.891 nan 8.190 nan 0.000 0.434 106 E N 4.359 124.576 120.200 0.028 0.000 2.223 106 E HA 0.504 4.786 4.350 -0.114 0.000 0.282 106 E C -0.144 176.452 176.600 -0.006 0.000 1.046 106 E CA -0.203 56.179 56.400 -0.030 0.000 0.857 106 E CB 1.714 31.422 29.700 0.012 0.000 1.055 106 E HN 0.717 nan 8.360 nan 0.000 0.409 107 A N 6.712 129.489 122.820 -0.071 0.000 3.308 107 A HA 0.312 4.564 4.320 -0.114 0.000 0.275 107 A C 0.077 177.613 177.584 -0.081 0.000 0.950 107 A CA -0.593 51.401 52.037 -0.071 0.000 0.987 107 A CB -0.537 18.401 19.000 -0.103 0.000 1.146 107 A HN 0.619 nan 8.150 nan 0.000 0.488 108 I N -3.012 117.514 120.570 -0.073 0.000 3.474 108 I HA 0.718 4.819 4.170 -0.114 0.000 0.294 108 I C 0.633 176.717 176.117 -0.055 0.000 1.185 108 I CA -1.341 59.912 61.300 -0.079 0.000 1.003 108 I CB 1.045 38.981 38.000 -0.107 0.000 1.327 108 I HN -0.062 nan 8.210 nan 0.000 0.541 109 V N 2.100 121.978 119.914 -0.060 0.000 2.780 109 V HA -0.159 3.893 4.120 -0.114 0.000 0.301 109 V C 0.564 176.625 176.094 -0.055 0.000 1.168 109 V CA 0.533 62.802 62.300 -0.052 0.000 1.305 109 V CB -0.006 31.749 31.823 -0.114 0.000 0.858 109 V HN 0.896 nan 8.190 nan 0.000 0.502 110 E N 6.422 126.626 120.200 0.007 0.000 1.795 110 E HA 0.172 4.453 4.350 -0.114 0.000 0.261 110 E C -0.198 176.335 176.600 -0.112 0.000 1.238 110 E CA 0.361 56.762 56.400 0.002 0.000 1.001 110 E CB -0.224 29.526 29.700 0.082 0.000 1.065 110 E HN 0.699 nan 8.360 nan 0.000 0.418 111 N N 5.102 123.732 118.700 -0.117 0.000 2.655 111 N HA -0.011 4.661 4.740 -0.114 0.000 0.277 111 N C 0.114 175.583 175.510 -0.068 0.000 1.177 111 N CA -0.372 52.586 53.050 -0.153 0.000 0.882 111 N CB 0.767 39.101 38.487 -0.255 0.000 1.481 111 N HN 0.424 nan 8.380 nan 0.000 0.547 112 L N 5.379 126.578 121.223 -0.039 0.000 1.991 112 L HA -0.196 4.075 4.340 -0.114 0.000 0.221 112 L C 2.051 178.926 176.870 0.007 0.000 1.079 112 L CA 2.176 57.018 54.840 0.003 0.000 0.778 112 L CB -0.418 41.641 42.059 -0.000 0.000 0.893 112 L HN 0.600 nan 8.230 nan 0.000 0.437 113 K N -1.192 119.197 120.400 -0.019 0.000 2.000 113 K HA -0.237 4.014 4.320 -0.114 0.000 0.218 113 K C 1.885 178.480 176.600 -0.009 0.000 1.053 113 K CA 2.236 58.514 56.287 -0.015 0.000 0.946 113 K CB -0.834 31.645 32.500 -0.035 0.000 0.723 113 K HN 0.306 nan 8.250 nan 0.000 0.446 114 V N 1.920 121.811 119.914 -0.038 0.000 2.282 114 V HA -0.293 3.758 4.120 -0.114 0.000 0.249 114 V C 2.158 178.240 176.094 -0.020 0.000 1.057 114 V CA 1.863 64.135 62.300 -0.046 0.000 1.032 114 V CB -0.467 31.306 31.823 -0.084 0.000 0.645 114 V HN 0.340 nan 8.190 nan 0.000 0.447 115 K N -0.019 120.392 120.400 0.019 0.000 2.097 115 K HA -0.137 4.114 4.320 -0.114 0.000 0.206 115 K C 2.014 178.746 176.600 0.221 0.000 1.049 115 K CA 1.409 57.759 56.287 0.104 0.000 0.933 115 K CB -0.291 32.324 32.500 0.192 0.000 0.717 115 K HN 0.482 nan 8.250 nan 0.000 0.442 116 N N 1.220 120.017 118.700 0.162 0.000 2.171 116 N HA -0.173 4.498 4.740 -0.114 0.000 0.184 116 N C 1.744 177.345 175.510 0.150 0.000 1.021 116 N CA 0.961 54.118 53.050 0.179 0.000 0.854 116 N CB -0.099 38.442 38.487 0.091 0.000 0.994 116 N HN 0.342 nan 8.380 nan 0.000 0.426 117 E N 0.715 120.961 120.200 0.077 0.000 2.118 117 E HA -0.175 4.106 4.350 -0.114 0.000 0.195 117 E C 1.939 178.561 176.600 0.038 0.000 0.992 117 E CA 0.668 57.098 56.400 0.050 0.000 0.804 117 E CB -0.002 29.705 29.700 0.012 0.000 0.741 117 E HN 0.099 nan 8.360 nan 0.000 0.458 118 L N 0.055 121.268 121.223 -0.017 0.000 1.994 118 L HA -0.113 4.158 4.340 -0.114 0.000 0.208 118 L C 2.009 178.799 176.870 -0.133 0.000 1.071 118 L CA 1.751 56.503 54.840 -0.147 0.000 0.745 118 L CB -0.662 41.207 42.059 -0.317 0.000 0.892 118 L HN 0.130 nan 8.230 nan 0.000 0.431 119 F N 0.079 120.063 119.950 0.055 0.000 2.325 119 F HA -0.081 4.382 4.527 -0.106 0.000 0.299 119 F C 2.503 178.442 175.800 0.232 0.000 1.090 119 F CA 1.390 59.470 58.000 0.134 0.000 1.392 119 F CB -0.539 38.641 39.000 0.300 0.000 1.053 119 F HN 0.133 nan 8.300 nan 0.000 0.521 120 K N 0.542 121.141 120.400 0.332 0.000 2.057 120 K HA -0.197 4.055 4.320 -0.114 0.000 0.206 120 K C 2.408 179.157 176.600 0.248 0.000 1.050 120 K CA 1.236 57.675 56.287 0.254 0.000 0.935 120 K CB -0.036 32.562 32.500 0.163 0.000 0.715 120 K HN 0.133 nan 8.250 nan 0.000 0.439 121 R N 0.736 121.364 120.500 0.214 0.000 2.064 121 R HA -0.069 4.203 4.340 -0.114 0.000 0.228 121 R C 2.384 178.920 176.300 0.393 0.000 1.144 121 R CA 1.584 57.844 56.100 0.267 0.000 0.932 121 R CB -0.428 29.964 30.300 0.155 0.000 0.833 121 R HN 0.187 nan 8.270 nan 0.000 0.429 122 L N 0.969 122.344 121.223 0.253 0.000 2.189 122 L HA -0.218 4.053 4.340 -0.114 0.000 0.214 122 L C 2.094 179.290 176.870 0.543 0.000 1.097 122 L CA 1.458 56.467 54.840 0.281 0.000 0.764 122 L CB -0.667 41.350 42.059 -0.070 0.000 0.900 122 L HN 0.383 nan 8.230 nan 0.000 0.436 123 D N 0.429 121.183 120.400 0.590 0.000 2.218 123 D HA -0.169 4.403 4.640 -0.114 0.000 0.204 123 D C 2.072 178.538 176.300 0.277 0.000 0.976 123 D CA 1.262 55.573 54.000 0.518 0.000 0.853 123 D CB 0.186 41.224 40.800 0.396 0.000 0.939 123 D HN 0.248 nan 8.370 nan 0.000 0.481 124 K N -1.213 119.334 120.400 0.246 0.000 2.137 124 K HA 0.003 4.254 4.320 -0.114 0.000 0.202 124 K C 1.667 178.233 176.600 -0.056 0.000 1.052 124 K CA 0.696 56.999 56.287 0.026 0.000 0.961 124 K CB -0.041 32.389 32.500 -0.117 0.000 0.741 124 K HN 0.191 nan 8.250 nan 0.000 0.452 125 F N 1.362 121.394 119.950 0.138 0.000 2.387 125 F HA 0.196 4.660 4.527 -0.104 0.000 0.294 125 F C 1.246 177.139 175.800 0.155 0.000 1.093 125 F CA -0.415 57.670 58.000 0.142 0.000 1.420 125 F CB -0.318 38.754 39.000 0.120 0.000 1.086 125 F HN -0.154 nan 8.300 nan 0.000 0.531 126 A N 1.015 124.060 122.820 0.374 0.000 2.445 126 A HA 0.533 4.785 4.320 -0.114 0.000 0.242 126 A C 0.713 178.365 177.584 0.114 0.000 1.075 126 A CA -0.130 52.071 52.037 0.272 0.000 0.777 126 A CB -0.289 18.992 19.000 0.469 0.000 1.013 126 A HN 0.295 nan 8.150 nan 0.000 0.493 127 A N 0.453 123.284 122.820 0.020 0.000 2.433 127 A HA 0.235 4.487 4.320 -0.114 0.000 0.250 127 A C 1.219 178.793 177.584 -0.017 0.000 1.113 127 A CA 0.714 52.736 52.037 -0.024 0.000 0.794 127 A CB -0.075 18.931 19.000 0.012 0.000 1.067 127 A HN 1.025 nan 8.150 nan 0.000 0.510 128 E N -0.633 119.588 120.200 0.035 0.000 2.076 128 E HA -0.198 4.084 4.350 -0.114 0.000 0.190 128 E C 1.614 178.219 176.600 0.008 0.000 0.979 128 E CA 1.108 57.513 56.400 0.008 0.000 0.807 128 E CB -0.259 29.456 29.700 0.025 0.000 0.761 128 E HN 0.906 nan 8.360 nan 0.000 0.454 129 H N -0.123 118.920 119.070 -0.045 0.000 2.545 129 H HA 0.037 4.530 4.556 -0.106 0.000 0.282 129 H C 0.134 175.443 175.328 -0.033 0.000 1.020 129 H CA 0.914 56.940 56.048 -0.036 0.000 1.243 129 H CB -1.015 28.732 29.762 -0.024 0.000 1.377 129 H HN -0.114 nan 8.280 nan 0.000 0.581 130 T N 2.947 117.190 114.554 -0.517 0.000 2.908 130 T HA 0.202 4.483 4.350 -0.114 0.000 0.301 130 T C 0.724 175.312 174.700 -0.187 0.000 1.019 130 T CA 0.067 61.948 62.100 -0.366 0.000 1.152 130 T CB 0.647 69.428 68.868 -0.146 0.000 0.966 130 T HN 0.213 nan 8.240 nan 0.000 0.540 131 I N 3.792 124.312 120.570 -0.082 0.000 2.392 131 I HA 0.372 4.473 4.170 -0.114 0.000 0.295 131 I C -0.354 175.871 176.117 0.180 0.000 0.985 131 I CA -0.718 60.561 61.300 -0.035 0.000 1.221 131 I CB 0.922 38.889 38.000 -0.056 0.000 1.366 131 I HN 0.394 nan 8.210 nan 0.000 0.467 132 F N 4.091 123.890 119.950 -0.251 0.000 2.425 132 F HA 0.763 5.242 4.527 -0.081 0.000 0.331 132 F C 0.384 175.727 175.800 -0.761 0.000 1.085 132 F CA -1.438 56.299 58.000 -0.439 0.000 1.028 132 F CB 1.747 40.384 39.000 -0.606 0.000 1.177 132 F HN 0.410 nan 8.300 nan 0.000 0.487 133 A N 1.455 124.009 122.820 -0.445 0.000 2.517 133 A HA 0.586 4.838 4.320 -0.114 0.000 0.297 133 A C -1.084 176.425 177.584 -0.126 0.000 1.050 133 A CA -0.593 51.223 52.037 -0.368 0.000 0.694 133 A CB 1.776 20.721 19.000 -0.091 0.000 1.277 133 A HN 0.586 nan 8.150 nan 0.000 0.400 134 S N 0.160 115.845 115.700 -0.024 0.000 2.549 134 S HA 0.483 4.884 4.470 -0.114 0.000 0.297 134 S C 0.366 175.047 174.600 0.134 0.000 1.115 134 S CA -0.417 57.894 58.200 0.185 0.000 1.059 134 S CB 1.012 64.406 63.200 0.325 0.000 1.046 134 S HN 0.803 nan 8.310 nan 0.000 0.506 135 N N 2.151 120.913 118.700 0.103 0.000 2.238 135 N HA 0.122 4.793 4.740 -0.114 0.000 0.222 135 N C 0.162 175.629 175.510 -0.072 0.000 1.133 135 N CA -0.080 52.968 53.050 -0.002 0.000 0.854 135 N CB 0.449 38.934 38.487 -0.002 0.000 1.041 135 N HN 0.563 nan 8.380 nan 0.000 0.510 136 T N -1.146 113.466 114.554 0.097 0.000 2.939 136 T HA -0.014 4.268 4.350 -0.114 0.000 0.319 136 T C 1.120 175.956 174.700 0.227 0.000 1.082 136 T CA 0.439 62.626 62.100 0.145 0.000 1.133 136 T CB 0.527 69.535 68.868 0.232 0.000 1.019 136 T HN 0.256 nan 8.240 nan 0.000 0.548 137 S N 2.014 117.799 115.700 0.141 0.000 2.404 137 S HA 0.021 4.423 4.470 -0.114 0.000 0.223 137 S C 2.014 176.739 174.600 0.209 0.000 1.040 137 S CA 0.765 59.112 58.200 0.244 0.000 0.957 137 S CB 0.126 63.371 63.200 0.075 0.000 0.826 137 S HN 0.911 nan 8.310 nan 0.000 0.491 138 S N -0.062 115.634 115.700 -0.005 0.000 2.632 138 S HA 0.405 4.806 4.470 -0.114 0.000 0.237 138 S C 0.251 174.841 174.600 -0.016 0.000 1.037 138 S CA -0.470 57.679 58.200 -0.086 0.000 1.009 138 S CB -0.208 62.554 63.200 -0.729 0.000 0.974 138 S HN 0.200 nan 8.310 nan 0.000 0.544 139 L N 2.222 123.453 121.223 0.012 0.000 2.418 139 L HA 0.410 4.681 4.340 -0.114 0.000 0.265 139 L C 0.527 177.448 176.870 0.084 0.000 1.143 139 L CA -0.512 54.361 54.840 0.054 0.000 0.809 139 L CB 0.680 42.786 42.059 0.078 0.000 1.124 139 L HN 0.298 nan 8.230 nan 0.000 0.456 140 Q N 1.755 121.601 119.800 0.075 0.000 2.288 140 Q HA 0.108 4.379 4.340 -0.114 0.000 0.258 140 Q C 0.767 176.849 176.000 0.137 0.000 0.957 140 Q CA -0.646 55.216 55.803 0.098 0.000 0.919 140 Q CB 1.110 29.878 28.738 0.050 0.000 1.185 140 Q HN 0.541 nan 8.270 nan 0.000 0.408 141 I N 3.446 124.161 120.570 0.241 0.000 2.163 141 I HA -0.275 3.826 4.170 -0.114 0.000 0.243 141 I C 1.970 178.066 176.117 -0.035 0.000 1.085 141 I CA 1.371 62.778 61.300 0.178 0.000 1.347 141 I CB -1.568 36.591 38.000 0.264 0.000 1.044 141 I HN 0.704 nan 8.210 nan 0.000 0.408 142 T N 0.429 114.982 114.554 -0.002 0.000 2.685 142 T HA -0.224 4.057 4.350 -0.114 0.000 0.268 142 T C 2.154 176.777 174.700 -0.127 0.000 1.034 142 T CA 2.133 64.192 62.100 -0.069 0.000 1.149 142 T CB -0.309 68.548 68.868 -0.018 0.000 0.860 142 T HN 0.363 nan 8.240 nan 0.000 0.449 143 S N 0.102 115.756 115.700 -0.078 0.000 2.399 143 S HA -0.008 4.393 4.470 -0.114 0.000 0.231 143 S C 1.925 176.446 174.600 -0.131 0.000 1.022 143 S CA 0.835 58.990 58.200 -0.074 0.000 0.983 143 S CB -0.383 62.805 63.200 -0.021 0.000 0.803 143 S HN 0.521 nan 8.310 nan 0.000 0.480 144 I N 0.995 121.433 120.570 -0.219 0.000 2.585 144 I HA 0.087 4.189 4.170 -0.114 0.000 0.254 144 I C 2.714 178.370 176.117 -0.769 0.000 1.129 144 I CA 0.765 61.873 61.300 -0.321 0.000 1.455 144 I CB -0.483 37.404 38.000 -0.188 0.000 1.111 144 I HN 0.312 nan 8.210 nan 0.000 0.433 145 A N 0.971 123.108 122.820 -1.138 0.000 2.019 145 A HA -0.147 4.105 4.320 -0.114 0.000 0.219 145 A C 1.749 179.056 177.584 -0.462 0.000 1.164 145 A CA 1.469 52.769 52.037 -1.228 0.000 0.644 145 A CB -0.527 18.013 19.000 -0.767 0.000 0.805 145 A HN 0.403 nan 8.150 nan 0.000 0.449 146 N N -0.138 118.385 118.700 -0.294 0.000 2.383 146 N HA 0.174 4.845 4.740 -0.114 0.000 0.192 146 N C 1.064 176.527 175.510 -0.079 0.000 1.141 146 N CA 0.804 53.771 53.050 -0.139 0.000 0.851 146 N CB 0.213 38.642 38.487 -0.097 0.000 0.976 146 N HN 0.476 nan 8.380 nan 0.000 0.465 147 A N 0.009 122.782 122.820 -0.079 0.000 2.275 147 A HA 0.097 4.349 4.320 -0.114 0.000 0.212 147 A C 1.243 178.877 177.584 0.083 0.000 1.201 147 A CA 0.293 52.343 52.037 0.022 0.000 0.843 147 A CB 0.032 19.074 19.000 0.070 0.000 0.873 147 A HN 0.299 nan 8.150 nan 0.000 0.492 148 T N -4.402 110.184 114.554 0.053 0.000 2.693 148 T HA 0.497 4.779 4.350 -0.114 0.000 0.278 148 T C 0.316 175.036 174.700 0.034 0.000 0.994 148 T CA 0.453 62.616 62.100 0.104 0.000 1.033 148 T CB 1.329 70.315 68.868 0.197 0.000 1.342 148 T HN 0.349 nan 8.240 nan 0.000 0.538 149 T N -2.294 112.275 114.554 0.025 0.000 3.393 149 T HA 0.358 4.639 4.350 -0.114 0.000 0.298 149 T C 0.615 175.299 174.700 -0.026 0.000 1.004 149 T CA -0.600 61.498 62.100 -0.003 0.000 0.956 149 T CB -0.234 68.634 68.868 0.000 0.000 1.182 149 T HN 0.681 nan 8.240 nan 0.000 0.497 150 R N 0.613 121.091 120.500 -0.037 0.000 2.662 150 R HA 0.250 4.521 4.340 -0.114 0.000 0.396 150 R C 0.801 177.088 176.300 -0.022 0.000 1.096 150 R CA -0.094 55.954 56.100 -0.087 0.000 1.081 150 R CB 0.110 30.256 30.300 -0.257 0.000 1.382 150 R HN 0.188 nan 8.270 nan 0.000 0.580 151 Q N 0.683 120.484 119.800 0.002 0.000 2.248 151 Q HA -0.210 4.062 4.340 -0.114 0.000 0.208 151 Q C 1.231 177.262 176.000 0.052 0.000 0.984 151 Q CA 2.101 57.921 55.803 0.028 0.000 0.875 151 Q CB -0.019 28.706 28.738 -0.021 0.000 0.910 151 Q HN 0.517 nan 8.270 nan 0.000 0.433 152 D N -0.514 119.898 120.400 0.020 0.000 2.348 152 D HA -0.143 4.428 4.640 -0.114 0.000 0.216 152 D C 0.882 177.199 176.300 0.028 0.000 0.970 152 D CA 0.618 54.632 54.000 0.023 0.000 0.889 152 D CB 0.031 40.835 40.800 0.007 0.000 0.912 152 D HN 0.221 nan 8.370 nan 0.000 0.524 153 R N -1.149 119.358 120.500 0.010 0.000 2.596 153 R HA 0.225 4.497 4.340 -0.114 0.000 0.369 153 R C -0.792 175.506 176.300 -0.003 0.000 1.042 153 R CA -0.469 55.616 56.100 -0.026 0.000 1.120 153 R CB 0.482 30.708 30.300 -0.123 0.000 1.353 153 R HN -0.009 nan 8.270 nan 0.000 0.564 154 F N 0.898 120.815 119.950 -0.056 0.000 2.458 154 F HA 0.729 5.197 4.527 -0.098 0.000 0.336 154 F C -0.554 175.241 175.800 -0.008 0.000 1.114 154 F CA -1.132 56.846 58.000 -0.038 0.000 0.987 154 F CB 1.444 40.395 39.000 -0.082 0.000 1.130 154 F HN -0.029 nan 8.300 nan 0.000 0.458 155 A N 2.899 125.825 122.820 0.177 0.000 2.599 155 A HA 0.730 4.981 4.320 -0.114 0.000 0.290 155 A C -1.001 176.665 177.584 0.137 0.000 1.101 155 A CA -0.398 51.769 52.037 0.216 0.000 0.674 155 A CB 0.696 19.777 19.000 0.136 0.000 1.277 155 A HN 1.114 nan 8.150 nan 0.000 0.419 156 G N -0.826 108.047 108.800 0.121 0.000 2.377 156 G HA2 0.595 4.486 3.960 -0.114 0.000 0.299 156 G HA3 0.595 4.486 3.960 -0.114 0.000 0.299 156 G C -1.248 173.641 174.900 -0.019 0.000 1.150 156 G CA -0.219 44.904 45.100 0.039 0.000 0.847 156 G HN 1.182 nan 8.290 nan 0.000 0.501 157 L N 2.468 123.691 121.223 0.001 0.000 2.529 157 L HA 0.339 4.610 4.340 -0.114 0.000 0.260 157 L C -0.866 176.017 176.870 0.022 0.000 0.997 157 L CA -0.787 54.055 54.840 0.005 0.000 0.885 157 L CB 1.169 43.310 42.059 0.137 0.000 1.185 157 L HN 0.642 nan 8.230 nan 0.000 0.442 158 H N 4.006 122.939 119.070 -0.229 0.000 2.517 158 H HA 0.448 4.939 4.556 -0.110 0.000 0.317 158 H C -1.286 173.803 175.328 -0.399 0.000 1.080 158 H CA -0.042 55.864 56.048 -0.236 0.000 1.301 158 H CB 0.799 30.375 29.762 -0.311 0.000 1.425 158 H HN 0.406 nan 8.280 nan 0.000 0.471 159 F N 3.648 123.484 119.950 -0.190 0.000 2.572 159 F HA 0.413 4.879 4.527 -0.101 0.000 0.342 159 F C -0.400 175.199 175.800 -0.335 0.000 1.064 159 F CA -0.696 57.257 58.000 -0.078 0.000 1.008 159 F CB 1.046 40.015 39.000 -0.051 0.000 1.303 159 F HN 0.348 nan 8.300 nan 0.000 0.492 160 F N 0.578 120.722 119.950 0.323 0.000 2.529 160 F HA 0.309 4.770 4.527 -0.109 0.000 0.320 160 F C -0.024 175.894 175.800 0.196 0.000 1.118 160 F CA -1.161 56.984 58.000 0.242 0.000 0.915 160 F CB 1.168 40.275 39.000 0.178 0.000 1.161 160 F HN 0.249 nan 8.300 nan 0.000 0.445 161 N N 5.090 123.965 118.700 0.291 0.000 2.475 161 N HA 0.174 4.846 4.740 -0.114 0.000 0.267 161 N C -2.641 173.078 175.510 0.348 0.000 1.169 161 N CA -1.513 51.677 53.050 0.234 0.000 0.947 161 N CB 0.593 39.168 38.487 0.146 0.000 1.061 161 N HN 0.222 nan 8.380 nan 0.000 0.466 162 P HA 0.061 nan 4.420 nan 0.000 0.286 162 P C 0.791 178.197 177.300 0.178 0.000 1.269 162 P CA -0.393 62.831 63.100 0.205 0.000 0.787 162 P CB 1.247 33.084 31.700 0.229 0.000 0.920 163 V N 4.728 124.720 119.914 0.130 0.000 2.392 163 V HA -0.169 3.882 4.120 -0.114 0.000 0.249 163 V C -0.617 175.560 176.094 0.138 0.000 1.059 163 V CA 2.118 64.507 62.300 0.149 0.000 1.051 163 V CB -2.332 29.510 31.823 0.032 0.000 0.658 163 V HN 0.555 nan 8.190 nan 0.000 0.455 164 P HA -0.055 nan 4.420 nan 0.000 0.220 164 P C 1.668 179.034 177.300 0.110 0.000 1.148 164 P CA 1.067 64.228 63.100 0.102 0.000 0.803 164 P CB 0.075 31.831 31.700 0.094 0.000 0.782 165 V N -2.146 117.841 119.914 0.122 0.000 2.521 165 V HA 0.048 4.099 4.120 -0.114 0.000 0.239 165 V C 1.151 177.312 176.094 0.112 0.000 1.053 165 V CA 0.776 63.140 62.300 0.107 0.000 1.073 165 V CB -0.728 31.157 31.823 0.104 0.000 0.746 165 V HN 0.018 nan 8.190 nan 0.000 0.476 166 M N 1.665 121.355 119.600 0.151 0.000 2.303 166 M HA 0.140 4.551 4.480 -0.114 0.000 0.350 166 M C 1.061 177.446 176.300 0.143 0.000 1.518 166 M CA 0.289 55.678 55.300 0.148 0.000 1.070 166 M CB 0.144 32.888 32.600 0.241 0.000 1.910 166 M HN 0.118 nan 8.290 nan 0.000 0.458 167 K N 1.648 122.097 120.400 0.080 0.000 2.296 167 K HA 0.083 4.334 4.320 -0.114 0.000 0.200 167 K C 0.445 177.086 176.600 0.069 0.000 1.048 167 K CA 0.313 56.647 56.287 0.079 0.000 0.966 167 K CB -0.167 32.374 32.500 0.067 0.000 0.754 167 K HN 0.513 nan 8.250 nan 0.000 0.466 168 L N 1.065 122.294 121.223 0.010 0.000 2.397 168 L HA 0.121 4.393 4.340 -0.114 0.000 0.271 168 L C -0.690 176.247 176.870 0.111 0.000 1.148 168 L CA -0.062 54.748 54.840 -0.051 0.000 0.825 168 L CB 1.054 42.912 42.059 -0.336 0.000 1.117 168 L HN -0.240 nan 8.230 nan 0.000 0.456 169 V N 4.714 124.623 119.914 -0.007 0.000 2.668 169 V HA 0.372 4.424 4.120 -0.114 0.000 0.304 169 V C -0.712 175.333 176.094 -0.082 0.000 1.071 169 V CA -0.699 61.512 62.300 -0.148 0.000 0.894 169 V CB 1.723 33.298 31.823 -0.412 0.000 1.008 169 V HN 0.754 nan 8.190 nan 0.000 0.425 170 Q N 2.959 122.735 119.800 -0.039 0.000 2.368 170 Q HA 0.528 4.799 4.340 -0.114 0.000 0.256 170 Q C -0.878 175.052 176.000 -0.117 0.000 0.980 170 Q CA -0.500 55.263 55.803 -0.067 0.000 0.887 170 Q CB 2.275 30.955 28.738 -0.096 0.000 1.221 170 Q HN 0.612 nan 8.270 nan 0.000 0.458 171 V N 5.179 125.066 119.914 -0.045 0.000 2.334 171 V HA 0.230 4.281 4.120 -0.114 0.000 0.267 171 V C -0.272 175.878 176.094 0.093 0.000 1.040 171 V CA -0.444 61.872 62.300 0.027 0.000 0.866 171 V CB 0.300 32.162 31.823 0.065 0.000 1.019 171 V HN 0.587 nan 8.190 nan 0.000 0.468 172 I N 5.821 126.394 120.570 0.005 0.000 2.312 172 I HA 0.370 4.472 4.170 -0.114 0.000 0.290 172 I C 0.474 176.650 176.117 0.098 0.000 1.008 172 I CA -0.046 61.260 61.300 0.009 0.000 1.226 172 I CB 0.928 38.845 38.000 -0.138 0.000 1.371 172 I HN 0.443 nan 8.210 nan 0.000 0.468 173 K N 3.941 124.388 120.400 0.078 0.000 2.118 173 K HA 0.614 4.865 4.320 -0.114 0.000 0.264 173 K C 0.281 176.918 176.600 0.062 0.000 1.000 173 K CA -0.604 55.718 56.287 0.057 0.000 0.929 173 K CB 1.302 33.762 32.500 -0.067 0.000 1.021 173 K HN 0.722 nan 8.250 nan 0.000 0.463 174 T N -1.817 112.775 114.554 0.064 0.000 2.948 174 T HA 0.288 4.569 4.350 -0.114 0.000 0.285 174 T C -2.101 172.610 174.700 0.017 0.000 1.019 174 T CA -2.012 60.117 62.100 0.049 0.000 1.013 174 T CB 1.451 70.343 68.868 0.040 0.000 1.117 174 T HN 0.195 nan 8.240 nan 0.000 0.533 175 P HA 0.051 nan 4.420 nan 0.000 0.222 175 P C 1.349 178.646 177.300 -0.005 0.000 1.147 175 P CA 1.084 64.181 63.100 -0.006 0.000 0.790 175 P CB -0.076 31.620 31.700 -0.007 0.000 0.780 176 M N -2.527 117.074 119.600 0.002 0.000 2.435 176 M HA 0.015 4.427 4.480 -0.114 0.000 0.265 176 M C 0.570 176.882 176.300 0.020 0.000 1.104 176 M CA 0.688 55.991 55.300 0.005 0.000 1.140 176 M CB -0.829 31.770 32.600 -0.003 0.000 1.372 176 M HN -0.235 nan 8.290 nan 0.000 0.456 177 T N 2.206 116.784 114.554 0.039 0.000 2.933 177 T HA 0.053 4.335 4.350 -0.114 0.000 0.306 177 T C 0.576 175.302 174.700 0.045 0.000 1.045 177 T CA -0.139 61.999 62.100 0.063 0.000 1.143 177 T CB 0.253 69.175 68.868 0.091 0.000 1.003 177 T HN 0.428 nan 8.240 nan 0.000 0.540 178 S N 2.344 118.079 115.700 0.058 0.000 2.617 178 S HA 0.212 4.614 4.470 -0.114 0.000 0.269 178 S C 1.194 175.849 174.600 0.091 0.000 1.292 178 S CA -0.850 57.383 58.200 0.054 0.000 1.010 178 S CB 1.270 64.499 63.200 0.048 0.000 0.944 178 S HN 0.642 nan 8.310 nan 0.000 0.536 179 Q N 1.363 121.211 119.800 0.079 0.000 2.084 179 Q HA -0.073 4.198 4.340 -0.114 0.000 0.202 179 Q C 1.773 177.889 176.000 0.193 0.000 0.978 179 Q CA 1.894 57.776 55.803 0.131 0.000 0.844 179 Q CB -0.371 28.418 28.738 0.085 0.000 0.898 179 Q HN 0.836 nan 8.270 nan 0.000 0.426 180 K N -1.050 119.422 120.400 0.121 0.000 2.057 180 K HA -0.095 4.157 4.320 -0.114 0.000 0.207 180 K C 2.170 178.831 176.600 0.101 0.000 1.049 180 K CA 1.649 57.995 56.287 0.099 0.000 0.931 180 K CB -0.278 32.261 32.500 0.066 0.000 0.714 180 K HN 0.187 nan 8.250 nan 0.000 0.440 181 T N 1.307 115.925 114.554 0.106 0.000 2.684 181 T HA -0.175 4.106 4.350 -0.114 0.000 0.267 181 T C 1.458 176.235 174.700 0.128 0.000 1.036 181 T CA 1.358 63.514 62.100 0.093 0.000 1.148 181 T CB -0.357 68.563 68.868 0.088 0.000 0.863 181 T HN 0.191 nan 8.240 nan 0.000 0.436 182 F N 2.077 122.044 119.950 0.028 0.000 2.069 182 F HA -0.117 4.341 4.527 -0.114 0.000 0.298 182 F C 2.295 178.119 175.800 0.041 0.000 1.113 182 F CA 1.556 59.575 58.000 0.032 0.000 1.214 182 F CB -0.452 38.564 39.000 0.027 0.000 0.978 182 F HN 0.198 nan 8.300 nan 0.000 0.474 183 E N -0.361 119.838 120.200 -0.003 0.000 2.118 183 E HA -0.196 4.085 4.350 -0.114 0.000 0.195 183 E C 2.343 178.890 176.600 -0.089 0.000 0.992 183 E CA 1.503 57.838 56.400 -0.107 0.000 0.804 183 E CB -0.322 29.401 29.700 0.038 0.000 0.741 183 E HN 0.364 nan 8.360 nan 0.000 0.458 184 S N 0.983 116.673 115.700 -0.017 0.000 2.368 184 S HA -0.113 4.288 4.470 -0.114 0.000 0.225 184 S C 2.010 176.628 174.600 0.030 0.000 1.030 184 S CA 0.823 59.032 58.200 0.016 0.000 0.999 184 S CB -0.154 63.059 63.200 0.022 0.000 0.844 184 S HN 0.200 nan 8.310 nan 0.000 0.459 185 L N 0.883 122.098 121.223 -0.014 0.000 2.201 185 L HA -0.036 4.236 4.340 -0.114 0.000 0.212 185 L C 2.234 179.083 176.870 -0.035 0.000 1.105 185 L CA 0.576 55.436 54.840 0.033 0.000 0.775 185 L CB -0.505 41.556 42.059 0.003 0.000 0.913 185 L HN 0.200 nan 8.230 nan 0.000 0.440 186 V N -0.269 119.513 119.914 -0.221 0.000 2.323 186 V HA -0.244 3.808 4.120 -0.114 0.000 0.244 186 V C 2.090 178.131 176.094 -0.089 0.000 1.041 186 V CA 1.782 63.928 62.300 -0.257 0.000 1.025 186 V CB -0.379 31.169 31.823 -0.459 0.000 0.656 186 V HN 0.437 nan 8.190 nan 0.000 0.451 187 D N -0.395 119.988 120.400 -0.029 0.000 2.117 187 D HA -0.179 4.392 4.640 -0.114 0.000 0.197 187 D C 1.959 178.330 176.300 0.118 0.000 0.987 187 D CA 1.313 55.338 54.000 0.041 0.000 0.829 187 D CB -0.265 40.572 40.800 0.062 0.000 0.961 187 D HN 0.437 nan 8.370 nan 0.000 0.460 188 F N 2.389 122.335 119.950 -0.006 0.000 2.069 188 F HA -0.215 4.246 4.527 -0.110 0.000 0.298 188 F C 2.441 178.247 175.800 0.010 0.000 1.113 188 F CA 1.249 59.257 58.000 0.013 0.000 1.214 188 F CB -0.544 38.447 39.000 -0.016 0.000 0.978 188 F HN -0.183 nan 8.300 nan 0.000 0.474 189 S N 0.599 116.216 115.700 -0.138 0.000 2.365 189 S HA -0.262 4.139 4.470 -0.114 0.000 0.225 189 S C 1.972 176.477 174.600 -0.159 0.000 1.039 189 S CA 1.848 59.913 58.200 -0.225 0.000 1.033 189 S CB -0.417 62.703 63.200 -0.134 0.000 0.887 189 S HN 0.432 nan 8.310 nan 0.000 0.447 190 K N 1.267 121.620 120.400 -0.078 0.000 2.025 190 K HA 0.040 4.291 4.320 -0.114 0.000 0.207 190 K C 2.395 178.982 176.600 -0.022 0.000 1.049 190 K CA 1.134 57.397 56.287 -0.040 0.000 0.933 190 K CB -0.354 32.134 32.500 -0.021 0.000 0.714 190 K HN 0.345 nan 8.250 nan 0.000 0.438 191 A N 1.319 124.145 122.820 0.010 0.000 2.131 191 A HA -0.102 4.149 4.320 -0.114 0.000 0.220 191 A C 1.909 179.541 177.584 0.079 0.000 1.158 191 A CA 1.138 53.232 52.037 0.093 0.000 0.665 191 A CB -0.529 18.626 19.000 0.259 0.000 0.795 191 A HN 0.186 nan 8.150 nan 0.000 0.460 192 L N -1.448 119.714 121.223 -0.101 0.000 2.554 192 L HA 0.151 4.422 4.340 -0.114 0.000 0.226 192 L C 1.619 178.481 176.870 -0.013 0.000 1.137 192 L CA 0.525 55.297 54.840 -0.115 0.000 0.863 192 L CB -0.280 41.603 42.059 -0.292 0.000 0.985 192 L HN 0.572 nan 8.230 nan 0.000 0.451 193 G N 0.336 109.132 108.800 -0.006 0.000 2.160 193 G HA2 -0.212 3.679 3.960 -0.114 0.000 0.244 193 G HA3 -0.212 3.679 3.960 -0.114 0.000 0.244 193 G C 0.170 175.079 174.900 0.015 0.000 1.022 193 G CA 0.006 45.112 45.100 0.011 0.000 0.741 193 G HN 0.158 nan 8.290 nan 0.000 0.508 194 K N -0.514 119.888 120.400 0.004 0.000 2.245 194 K HA 0.531 4.783 4.320 -0.114 0.000 0.234 194 K C -0.376 176.259 176.600 0.058 0.000 1.021 194 K CA -0.888 55.419 56.287 0.033 0.000 0.898 194 K CB 1.059 33.567 32.500 0.013 0.000 1.163 194 K HN 0.397 nan 8.250 nan 0.000 0.459 195 H N 2.583 121.626 119.070 -0.044 0.000 2.691 195 H HA 0.256 4.743 4.556 -0.115 0.000 0.281 195 H C -2.140 173.150 175.328 -0.063 0.000 1.121 195 H CA -2.061 53.958 56.048 -0.048 0.000 1.254 195 H CB 0.962 30.699 29.762 -0.042 0.000 1.390 195 H HN 0.138 nan 8.280 nan 0.000 0.491 196 P HA -0.009 nan 4.420 nan 0.000 0.271 196 P C -0.770 176.539 177.300 0.015 0.000 1.216 196 P CA -0.144 62.962 63.100 0.011 0.000 0.771 196 P CB 2.065 33.745 31.700 -0.033 0.000 0.864 197 V N 2.540 122.428 119.914 -0.044 0.000 2.524 197 V HA 0.150 4.201 4.120 -0.114 0.000 0.297 197 V C 0.514 176.626 176.094 0.031 0.000 1.035 197 V CA -0.612 61.667 62.300 -0.035 0.000 0.867 197 V CB 1.586 33.328 31.823 -0.134 0.000 1.004 197 V HN 0.626 nan 8.190 nan 0.000 0.426 198 S N 3.998 119.769 115.700 0.118 0.000 2.516 198 S HA 0.338 4.740 4.470 -0.114 0.000 0.282 198 S C -0.072 174.574 174.600 0.076 0.000 1.286 198 S CA -0.093 58.213 58.200 0.176 0.000 1.066 198 S CB -0.156 63.200 63.200 0.259 0.000 0.884 198 S HN 0.844 nan 8.310 nan 0.000 0.491 199 C N 4.569 123.904 119.300 0.058 0.000 2.848 199 C HA 0.603 4.995 4.460 -0.114 0.000 0.317 199 C C 0.080 175.118 174.990 0.080 0.000 1.260 199 C CA -1.129 57.926 59.018 0.063 0.000 1.656 199 C CB 1.685 29.470 27.740 0.075 0.000 2.174 199 C HN 0.840 nan 8.230 nan 0.000 0.479 200 K N 0.613 121.080 120.400 0.110 0.000 2.098 200 K HA 0.271 4.522 4.320 -0.114 0.000 0.257 200 K C -0.595 176.139 176.600 0.223 0.000 0.999 200 K CA -0.251 56.103 56.287 0.110 0.000 0.924 200 K CB 0.547 33.091 32.500 0.073 0.000 1.028 200 K HN 0.640 nan 8.250 nan 0.000 0.466 201 D N 2.008 122.528 120.400 0.201 0.000 2.608 201 D HA 0.001 4.572 4.640 -0.114 0.000 0.224 201 D C -0.858 175.545 176.300 0.173 0.000 1.123 201 D CA -0.076 54.101 54.000 0.295 0.000 1.030 201 D CB -0.238 40.690 40.800 0.213 0.000 1.093 201 D HN 0.447 nan 8.370 nan 0.000 0.497 202 T N 0.135 114.776 114.554 0.146 0.000 2.885 202 T HA 0.571 4.853 4.350 -0.114 0.000 0.285 202 T C -2.657 171.924 174.700 -0.197 0.000 1.019 202 T CA -2.218 59.876 62.100 -0.011 0.000 1.010 202 T CB 1.936 70.806 68.868 0.004 0.000 1.022 202 T HN 0.010 nan 8.240 nan 0.000 0.466 203 P HA 0.153 nan 4.420 nan 0.000 0.261 203 P C 1.134 178.320 177.300 -0.191 0.000 1.183 203 P CA 1.087 64.073 63.100 -0.189 0.000 0.761 203 P CB 0.185 31.772 31.700 -0.188 0.000 0.785 204 G N 2.808 111.566 108.800 -0.070 0.000 2.212 204 G HA2 -0.363 3.528 3.960 -0.114 0.000 0.266 204 G HA3 -0.363 3.528 3.960 -0.114 0.000 0.266 204 G C 0.452 175.365 174.900 0.021 0.000 0.978 204 G CA 0.300 45.519 45.100 0.199 0.000 0.632 204 G HN 0.427 nan 8.290 nan 0.000 0.537 205 F N -1.798 118.246 119.950 0.157 0.000 2.426 205 F HA -0.340 4.119 4.527 -0.114 0.000 0.283 205 F C 2.250 178.082 175.800 0.053 0.000 1.467 205 F CA 1.969 60.020 58.000 0.084 0.000 1.793 205 F CB -1.727 37.311 39.000 0.064 0.000 1.994 205 F HN 0.207 nan 8.300 nan 0.000 0.187 206 I N -1.534 119.193 120.570 0.261 0.000 3.325 206 I HA -0.053 4.049 4.170 -0.114 0.000 0.237 206 I C 1.942 178.134 176.117 0.125 0.000 1.068 206 I CA 0.713 62.091 61.300 0.130 0.000 1.511 206 I CB -0.589 37.456 38.000 0.074 0.000 1.409 206 I HN 0.285 nan 8.210 nan 0.000 0.464 207 V N 2.158 122.156 119.914 0.140 0.000 2.250 207 V HA -0.349 3.703 4.120 -0.114 0.000 0.253 207 V C 2.112 178.336 176.094 0.218 0.000 1.065 207 V CA 2.303 64.696 62.300 0.155 0.000 1.039 207 V CB -1.043 30.928 31.823 0.247 0.000 0.647 207 V HN 0.464 nan 8.190 nan 0.000 0.446 208 N N -0.123 118.755 118.700 0.296 0.000 2.244 208 N HA -0.158 4.513 4.740 -0.114 0.000 0.183 208 N C 1.958 177.713 175.510 0.408 0.000 1.016 208 N CA 1.226 54.495 53.050 0.364 0.000 0.866 208 N CB -0.476 38.260 38.487 0.416 0.000 0.980 208 N HN 0.376 nan 8.380 nan 0.000 0.430 209 R N 1.295 121.948 120.500 0.255 0.000 2.120 209 R HA 0.064 4.335 4.340 -0.114 0.000 0.234 209 R C 1.927 178.275 176.300 0.079 0.000 1.123 209 R CA 1.003 57.123 56.100 0.034 0.000 0.975 209 R CB -0.376 29.875 30.300 -0.083 0.000 0.866 209 R HN 0.240 nan 8.270 nan 0.000 0.446 210 L N -1.008 120.281 121.223 0.111 0.000 2.221 210 L HA 0.073 4.344 4.340 -0.114 0.000 0.202 210 L C 2.015 178.978 176.870 0.155 0.000 1.074 210 L CA 0.247 55.144 54.840 0.094 0.000 0.795 210 L CB -0.445 41.640 42.059 0.044 0.000 0.960 210 L HN 0.170 nan 8.230 nan 0.000 0.458 211 L N -0.344 120.989 121.223 0.184 0.000 2.109 211 L HA -0.087 4.184 4.340 -0.114 0.000 0.207 211 L C 2.287 179.346 176.870 0.316 0.000 1.086 211 L CA 1.519 56.504 54.840 0.242 0.000 0.760 211 L CB -0.217 41.963 42.059 0.201 0.000 0.910 211 L HN -0.094 nan 8.230 nan 0.000 0.437 212 V N 0.446 120.546 119.914 0.310 0.000 2.270 212 V HA -0.145 3.907 4.120 -0.114 0.000 0.245 212 V C -0.115 176.138 176.094 0.265 0.000 1.043 212 V CA 2.077 64.554 62.300 0.294 0.000 1.014 212 V CB -1.765 30.297 31.823 0.399 0.000 0.645 212 V HN 0.343 nan 8.190 nan 0.000 0.447 213 P HA -0.197 nan 4.420 nan 0.000 0.218 213 P C 1.525 178.917 177.300 0.155 0.000 1.148 213 P CA 1.435 64.663 63.100 0.215 0.000 0.822 213 P CB -0.117 31.681 31.700 0.164 0.000 0.784 214 Y N 0.647 120.991 120.300 0.074 0.000 2.133 214 Y HA -0.170 4.311 4.550 -0.115 0.000 0.287 214 Y C 1.929 177.834 175.900 0.008 0.000 1.134 214 Y CA 1.448 59.575 58.100 0.044 0.000 1.133 214 Y CB -1.270 37.224 38.460 0.057 0.000 0.987 214 Y HN -0.221 nan 8.280 nan 0.000 0.502 215 L N -0.359 120.633 121.223 -0.385 0.000 2.042 215 L HA -0.272 4.000 4.340 -0.114 0.000 0.210 215 L C 2.496 179.155 176.870 -0.352 0.000 1.076 215 L CA 1.356 55.885 54.840 -0.517 0.000 0.749 215 L CB -0.628 41.311 42.059 -0.199 0.000 0.893 215 L HN 0.322 nan 8.230 nan 0.000 0.432 216 M N -0.891 118.630 119.600 -0.133 0.000 2.229 216 M HA -0.133 4.278 4.480 -0.114 0.000 0.264 216 M C 2.185 178.435 176.300 -0.083 0.000 1.063 216 M CA 1.388 56.652 55.300 -0.060 0.000 1.114 216 M CB -0.907 31.722 32.600 0.048 0.000 1.387 216 M HN 0.208 nan 8.290 nan 0.000 0.420 217 E N 0.236 120.374 120.200 -0.103 0.000 2.106 217 E HA -0.031 4.250 4.350 -0.114 0.000 0.192 217 E C 2.111 178.643 176.600 -0.115 0.000 0.984 217 E CA 1.251 57.612 56.400 -0.064 0.000 0.806 217 E CB -0.193 29.505 29.700 -0.004 0.000 0.750 217 E HN 0.456 nan 8.360 nan 0.000 0.458 218 A N 1.277 123.919 122.820 -0.297 0.000 1.902 218 A HA -0.136 4.116 4.320 -0.114 0.000 0.217 218 A C 2.308 179.766 177.584 -0.210 0.000 1.181 218 A CA 0.986 52.819 52.037 -0.340 0.000 0.623 218 A CB -0.611 17.954 19.000 -0.725 0.000 0.818 218 A HN 0.162 nan 8.150 nan 0.000 0.443 219 I N -0.744 119.655 120.570 -0.285 0.000 2.226 219 I HA -0.287 3.814 4.170 -0.114 0.000 0.245 219 I C 2.739 178.953 176.117 0.162 0.000 1.100 219 I CA 1.453 62.752 61.300 -0.002 0.000 1.374 219 I CB -0.376 37.627 38.000 0.004 0.000 1.057 219 I HN 0.320 nan 8.210 nan 0.000 0.413 220 R N 0.490 121.032 120.500 0.069 0.000 2.115 220 R HA -0.131 4.140 4.340 -0.114 0.000 0.230 220 R C 2.351 178.702 176.300 0.086 0.000 1.111 220 R CA 1.079 57.223 56.100 0.074 0.000 0.976 220 R CB -0.412 29.911 30.300 0.038 0.000 0.870 220 R HN 0.381 nan 8.270 nan 0.000 0.445 221 L N 0.171 121.454 121.223 0.099 0.000 2.201 221 L HA -0.176 4.096 4.340 -0.114 0.000 0.212 221 L C 2.183 179.148 176.870 0.160 0.000 1.105 221 L CA 1.159 56.063 54.840 0.108 0.000 0.775 221 L CB -0.167 41.953 42.059 0.102 0.000 0.913 221 L HN 0.138 nan 8.230 nan 0.000 0.440 222 Y N 0.804 121.165 120.300 0.103 0.000 2.243 222 Y HA -0.151 4.331 4.550 -0.114 0.000 0.293 222 Y C 2.312 178.231 175.900 0.032 0.000 1.124 222 Y CA 1.670 59.810 58.100 0.068 0.000 1.159 222 Y CB -0.077 38.446 38.460 0.105 0.000 1.008 222 Y HN 0.277 nan 8.280 nan 0.000 0.527 223 E N -0.160 120.032 120.200 -0.014 0.000 2.152 223 E HA -0.175 4.107 4.350 -0.114 0.000 0.192 223 E C 2.124 178.663 176.600 -0.102 0.000 0.983 223 E CA 0.740 57.075 56.400 -0.108 0.000 0.818 223 E CB -0.186 29.527 29.700 0.021 0.000 0.758 223 E HN 0.330 nan 8.360 nan 0.000 0.467 224 R N 0.252 120.727 120.500 -0.041 0.000 2.285 224 R HA -0.074 4.197 4.340 -0.114 0.000 0.213 224 R C 1.011 177.278 176.300 -0.055 0.000 1.068 224 R CA 0.892 56.975 56.100 -0.029 0.000 1.004 224 R CB -0.116 30.186 30.300 0.004 0.000 0.873 224 R HN 0.283 nan 8.270 nan 0.000 0.467 225 G N 0.258 108.996 108.800 -0.103 0.000 2.147 225 G HA2 -0.235 3.657 3.960 -0.114 0.000 0.244 225 G HA3 -0.235 3.657 3.960 -0.114 0.000 0.244 225 G C 0.081 174.953 174.900 -0.047 0.000 1.005 225 G CA 0.468 45.500 45.100 -0.114 0.000 0.713 225 G HN 0.437 nan 8.290 nan 0.000 0.515 226 D N 0.072 120.467 120.400 -0.007 0.000 2.323 226 D HA 0.457 5.029 4.640 -0.114 0.000 0.209 226 D C 1.394 177.717 176.300 0.038 0.000 0.973 226 D CA 1.539 55.550 54.000 0.018 0.000 0.874 226 D CB 0.427 41.245 40.800 0.030 0.000 0.930 226 D HN 1.201 nan 8.370 nan 0.000 0.521 227 A N -0.194 122.664 122.820 0.064 0.000 2.540 227 A HA 0.532 4.784 4.320 -0.114 0.000 0.291 227 A C -0.791 176.888 177.584 0.159 0.000 1.083 227 A CA -0.550 51.541 52.037 0.090 0.000 0.650 227 A CB 0.775 19.833 19.000 0.096 0.000 1.292 227 A HN 0.009 nan 8.150 nan 0.000 0.435 228 S N -0.240 115.536 115.700 0.128 0.000 2.687 228 S HA 0.481 4.883 4.470 -0.114 0.000 0.283 228 S C 0.627 175.189 174.600 -0.063 0.000 1.170 228 S CA -0.224 58.057 58.200 0.135 0.000 1.008 228 S CB 1.365 64.609 63.200 0.073 0.000 1.026 228 S HN 0.709 nan 8.310 nan 0.000 0.541 229 K N 0.722 120.826 120.400 -0.495 0.000 2.063 229 K HA -0.155 4.097 4.320 -0.114 0.000 0.208 229 K C 1.807 178.312 176.600 -0.159 0.000 1.048 229 K CA 1.914 57.672 56.287 -0.882 0.000 0.928 229 K CB -0.312 31.242 32.500 -1.578 0.000 0.713 229 K HN 0.628 nan 8.250 nan 0.000 0.442 230 E N 1.080 121.255 120.200 -0.043 0.000 2.077 230 E HA -0.174 4.107 4.350 -0.114 0.000 0.193 230 E C 1.695 178.326 176.600 0.052 0.000 0.989 230 E CA 1.346 57.779 56.400 0.055 0.000 0.800 230 E CB -0.180 29.540 29.700 0.033 0.000 0.746 230 E HN 0.234 nan 8.360 nan 0.000 0.452 231 D N -0.094 120.330 120.400 0.040 0.000 2.149 231 D HA -0.053 4.518 4.640 -0.114 0.000 0.201 231 D C 1.983 178.329 176.300 0.078 0.000 0.972 231 D CA 0.663 54.694 54.000 0.051 0.000 0.835 231 D CB -0.052 40.775 40.800 0.045 0.000 0.966 231 D HN 0.205 nan 8.370 nan 0.000 0.476 232 I N 1.166 121.804 120.570 0.112 0.000 2.252 232 I HA -0.218 3.884 4.170 -0.114 0.000 0.245 232 I C 1.902 178.122 176.117 0.172 0.000 1.102 232 I CA 0.941 62.340 61.300 0.165 0.000 1.385 232 I CB -0.114 38.059 38.000 0.289 0.000 1.064 232 I HN -0.143 nan 8.210 nan 0.000 0.414 233 D N 0.596 121.116 120.400 0.199 0.000 2.097 233 D HA -0.127 4.444 4.640 -0.114 0.000 0.197 233 D C 2.242 178.610 176.300 0.113 0.000 0.984 233 D CA 1.653 55.766 54.000 0.188 0.000 0.826 233 D CB -0.368 40.562 40.800 0.217 0.000 0.973 233 D HN 0.251 nan 8.370 nan 0.000 0.460 234 T N 1.222 115.823 114.554 0.078 0.000 2.720 234 T HA -0.159 4.122 4.350 -0.114 0.000 0.268 234 T C 2.028 176.749 174.700 0.035 0.000 1.037 234 T CA 1.611 63.738 62.100 0.045 0.000 1.144 234 T CB -0.336 68.550 68.868 0.029 0.000 0.864 234 T HN 0.194 nan 8.240 nan 0.000 0.444 235 A N 2.198 125.043 122.820 0.042 0.000 1.859 235 A HA -0.148 4.103 4.320 -0.114 0.000 0.217 235 A C 2.312 179.889 177.584 -0.011 0.000 1.198 235 A CA 1.828 53.878 52.037 0.021 0.000 0.629 235 A CB -0.658 18.365 19.000 0.038 0.000 0.830 235 A HN 0.318 nan 8.150 nan 0.000 0.446 236 M N -0.354 119.254 119.600 0.013 0.000 2.159 236 M HA -0.091 4.321 4.480 -0.114 0.000 0.263 236 M C 1.915 178.156 176.300 -0.099 0.000 1.063 236 M CA 1.527 56.786 55.300 -0.068 0.000 1.110 236 M CB -1.218 31.453 32.600 0.118 0.000 1.374 236 M HN 0.427 nan 8.290 nan 0.000 0.411 237 K N 0.089 120.501 120.400 0.019 0.000 2.007 237 K HA 0.021 4.272 4.320 -0.114 0.000 0.206 237 K C 2.058 178.653 176.600 -0.009 0.000 1.047 237 K CA 0.957 57.266 56.287 0.036 0.000 0.937 237 K CB -0.130 32.406 32.500 0.059 0.000 0.718 237 K HN 0.277 nan 8.250 nan 0.000 0.438 238 L N -0.257 120.958 121.223 -0.013 0.000 2.313 238 L HA -0.001 4.270 4.340 -0.114 0.000 0.214 238 L C 2.299 179.145 176.870 -0.041 0.000 1.119 238 L CA 0.889 55.717 54.840 -0.019 0.000 0.809 238 L CB -0.327 41.727 42.059 -0.008 0.000 0.933 238 L HN 0.330 nan 8.230 nan 0.000 0.449 239 G N -0.631 108.129 108.800 -0.068 0.000 2.486 239 G HA2 0.037 3.929 3.960 -0.114 0.000 0.210 239 G HA3 0.037 3.929 3.960 -0.114 0.000 0.210 239 G C 1.497 176.312 174.900 -0.141 0.000 1.168 239 G CA 0.652 45.700 45.100 -0.086 0.000 0.820 239 G HN 0.350 nan 8.290 nan 0.000 0.544 240 A N -0.370 122.296 122.820 -0.257 0.000 2.308 240 A HA 0.491 4.742 4.320 -0.114 0.000 0.217 240 A C 1.899 179.311 177.584 -0.286 0.000 1.216 240 A CA 1.214 53.008 52.037 -0.405 0.000 0.864 240 A CB -0.308 18.142 19.000 -0.915 0.000 0.902 240 A HN 1.568 nan 8.150 nan 0.000 0.499 241 G N -1.465 107.249 108.800 -0.143 0.000 2.153 241 G HA2 -0.284 3.608 3.960 -0.114 0.000 0.252 241 G HA3 -0.284 3.608 3.960 -0.114 0.000 0.252 241 G C -0.087 174.897 174.900 0.139 0.000 0.994 241 G CA 0.341 45.439 45.100 -0.003 0.000 0.698 241 G HN 0.346 nan 8.290 nan 0.000 0.521 242 Y N -0.318 119.982 120.300 -0.000 0.000 2.411 242 Y HA 0.324 4.807 4.550 -0.113 0.000 0.333 242 Y C -0.425 175.480 175.900 0.007 0.000 1.186 242 Y CA -1.844 56.258 58.100 0.003 0.000 1.381 242 Y CB 0.216 38.690 38.460 0.023 0.000 1.273 242 Y HN -0.024 nan 8.280 nan 0.000 0.546 243 P HA -0.087 nan 4.420 nan 0.000 0.217 243 P C -0.202 177.133 177.300 0.059 0.000 1.150 243 P CA 1.750 64.888 63.100 0.063 0.000 0.832 243 P CB 0.350 32.056 31.700 0.010 0.000 0.787 244 M N -1.706 117.946 119.600 0.087 0.000 2.518 244 M HA 0.444 4.856 4.480 -0.114 0.000 0.300 244 M C 0.392 176.800 176.300 0.180 0.000 1.175 244 M CA -0.882 54.472 55.300 0.089 0.000 0.890 244 M CB 2.511 35.127 32.600 0.026 0.000 1.710 244 M HN -0.212 nan 8.290 nan 0.000 0.453 245 G N 1.286 110.194 108.800 0.180 0.000 2.634 245 G HA2 0.325 4.216 3.960 -0.114 0.000 0.255 245 G HA3 0.325 4.216 3.960 -0.114 0.000 0.255 245 G C -2.355 172.663 174.900 0.197 0.000 1.205 245 G CA -1.127 44.107 45.100 0.223 0.000 0.884 245 G HN 0.426 nan 8.290 nan 0.000 0.549 246 P HA -0.102 nan 4.420 nan 0.000 0.215 246 P C 1.470 178.606 177.300 -0.275 0.000 1.157 246 P CA 1.221 64.213 63.100 -0.181 0.000 0.868 246 P CB 0.017 31.403 31.700 -0.523 0.000 0.788 247 F N -0.392 119.516 119.950 -0.069 0.000 2.325 247 F HA -0.057 4.402 4.527 -0.114 0.000 0.299 247 F C 2.257 178.185 175.800 0.214 0.000 1.090 247 F CA 1.130 59.050 58.000 -0.133 0.000 1.392 247 F CB -0.883 37.882 39.000 -0.392 0.000 1.053 247 F HN -0.033 nan 8.300 nan 0.000 0.521 248 E N 0.128 120.602 120.200 0.457 0.000 2.028 248 E HA -0.208 4.073 4.350 -0.114 0.000 0.191 248 E C 2.123 178.926 176.600 0.338 0.000 0.988 248 E CA 1.081 57.741 56.400 0.433 0.000 0.799 248 E CB -0.378 29.480 29.700 0.264 0.000 0.755 248 E HN 0.206 nan 8.360 nan 0.000 0.447 249 L N 1.129 122.489 121.223 0.228 0.000 2.042 249 L HA -0.182 4.089 4.340 -0.114 0.000 0.210 249 L C 2.038 179.058 176.870 0.251 0.000 1.076 249 L CA 1.506 56.475 54.840 0.215 0.000 0.749 249 L CB -0.451 41.698 42.059 0.150 0.000 0.893 249 L HN 0.144 nan 8.230 nan 0.000 0.432 250 L N -0.600 120.744 121.223 0.201 0.000 1.990 250 L HA -0.283 3.988 4.340 -0.114 0.000 0.213 250 L C 2.209 179.244 176.870 0.275 0.000 1.072 250 L CA 1.753 56.723 54.840 0.218 0.000 0.755 250 L CB -0.785 41.426 42.059 0.253 0.000 0.889 250 L HN 0.272 nan 8.230 nan 0.000 0.432 251 D N -1.593 119.036 120.400 0.382 0.000 2.263 251 D HA -0.216 4.355 4.640 -0.114 0.000 0.208 251 D C 1.811 178.254 176.300 0.238 0.000 0.971 251 D CA 1.006 55.215 54.000 0.348 0.000 0.867 251 D CB -0.047 41.090 40.800 0.562 0.000 0.929 251 D HN 0.335 nan 8.370 nan 0.000 0.492 252 Y N 0.254 120.632 120.300 0.130 0.000 2.365 252 Y HA -0.041 4.442 4.550 -0.111 0.000 0.293 252 Y C 2.029 177.956 175.900 0.046 0.000 1.119 252 Y CA 0.703 58.841 58.100 0.063 0.000 1.203 252 Y CB 0.128 38.642 38.460 0.089 0.000 1.026 252 Y HN -0.201 nan 8.280 nan 0.000 0.549 253 V N -0.682 119.317 119.914 0.143 0.000 2.535 253 V HA 0.225 4.276 4.120 -0.114 0.000 0.246 253 V C 0.725 176.799 176.094 -0.034 0.000 1.045 253 V CA 1.273 63.600 62.300 0.045 0.000 1.058 253 V CB -0.664 31.217 31.823 0.096 0.000 0.689 253 V HN 0.526 nan 8.190 nan 0.000 0.461 254 G N -0.718 108.077 108.800 -0.007 0.000 3.326 254 G HA2 -0.077 3.814 3.960 -0.114 0.000 0.681 254 G HA3 -0.077 3.814 3.960 -0.114 0.000 0.681 254 G C -0.169 174.673 174.900 -0.096 0.000 1.255 254 G CA -0.335 44.733 45.100 -0.054 0.000 0.976 254 G HN 0.101 nan 8.290 nan 0.000 0.563 255 L N 1.385 122.574 121.223 -0.058 0.000 2.217 255 L HA 0.018 4.289 4.340 -0.114 0.000 0.211 255 L C 2.780 179.441 176.870 -0.348 0.000 1.107 255 L CA 1.593 56.367 54.840 -0.110 0.000 0.783 255 L CB -0.376 41.649 42.059 -0.057 0.000 0.919 255 L HN 0.816 nan 8.230 nan 0.000 0.442 256 D N -0.788 119.238 120.400 -0.623 0.000 2.097 256 D HA -0.172 4.399 4.640 -0.114 0.000 0.197 256 D C 1.833 177.220 176.300 -1.523 0.000 0.984 256 D CA 1.764 55.021 54.000 -1.239 0.000 0.826 256 D CB -0.642 39.158 40.800 -1.667 0.000 0.973 256 D HN 0.125 nan 8.370 nan 0.000 0.460 257 T N 0.666 114.740 114.554 -0.800 0.000 2.684 257 T HA -0.135 4.147 4.350 -0.114 0.000 0.267 257 T C 2.063 176.541 174.700 -0.370 0.000 1.036 257 T CA 2.379 64.220 62.100 -0.431 0.000 1.148 257 T CB -0.643 68.109 68.868 -0.195 0.000 0.863 257 T HN 0.284 nan 8.240 nan 0.000 0.436 258 T N 1.717 116.085 114.554 -0.309 0.000 2.652 258 T HA -0.141 4.141 4.350 -0.114 0.000 0.267 258 T C 1.966 176.531 174.700 -0.225 0.000 1.039 258 T CA 1.567 63.551 62.100 -0.193 0.000 1.153 258 T CB -0.269 68.543 68.868 -0.094 0.000 0.863 258 T HN 0.445 nan 8.240 nan 0.000 0.428 259 K N 0.102 120.309 120.400 -0.321 0.000 2.063 259 K HA -0.138 4.113 4.320 -0.114 0.000 0.208 259 K C 1.913 178.443 176.600 -0.116 0.000 1.048 259 K CA 1.474 57.622 56.287 -0.233 0.000 0.928 259 K CB -0.281 32.048 32.500 -0.284 0.000 0.713 259 K HN 0.252 nan 8.250 nan 0.000 0.442 260 F N 1.353 121.216 119.950 -0.144 0.000 2.186 260 F HA -0.063 4.394 4.527 -0.117 0.000 0.299 260 F C 2.124 177.785 175.800 -0.232 0.000 1.090 260 F CA 0.515 58.420 58.000 -0.159 0.000 1.307 260 F CB -0.676 38.226 39.000 -0.164 0.000 1.019 260 F HN -0.015 nan 8.300 nan 0.000 0.489 261 I N -0.545 119.936 120.570 -0.147 0.000 2.226 261 I HA -0.259 3.842 4.170 -0.114 0.000 0.245 261 I C 2.236 177.995 176.117 -0.596 0.000 1.100 261 I CA 1.026 62.036 61.300 -0.483 0.000 1.374 261 I CB -0.516 37.163 38.000 -0.535 0.000 1.057 261 I HN -0.052 nan 8.210 nan 0.000 0.413 262 V N 0.415 120.174 119.914 -0.258 0.000 2.283 262 V HA -0.246 3.805 4.120 -0.114 0.000 0.243 262 V C 2.099 178.228 176.094 0.058 0.000 1.039 262 V CA 1.813 64.087 62.300 -0.043 0.000 1.016 262 V CB -0.696 31.161 31.823 0.057 0.000 0.650 262 V HN 0.373 nan 8.190 nan 0.000 0.449 263 D N 0.881 121.315 120.400 0.057 0.000 2.133 263 D HA -0.172 4.400 4.640 -0.114 0.000 0.195 263 D C 2.165 178.539 176.300 0.123 0.000 0.997 263 D CA 1.879 55.959 54.000 0.133 0.000 0.840 263 D CB -0.498 40.374 40.800 0.120 0.000 0.947 263 D HN 0.493 nan 8.370 nan 0.000 0.452 264 G N 0.553 109.355 108.800 0.004 0.000 2.480 264 G HA2 -0.254 3.637 3.960 -0.114 0.000 0.216 264 G HA3 -0.254 3.637 3.960 -0.114 0.000 0.216 264 G C 1.386 176.334 174.900 0.080 0.000 1.200 264 G CA 0.577 45.662 45.100 -0.026 0.000 0.782 264 G HN 0.221 nan 8.290 nan 0.000 0.554 265 W N 0.467 121.721 121.300 -0.075 0.000 2.358 265 W HA -0.015 4.577 4.660 -0.113 0.000 0.303 265 W C 2.308 178.802 176.519 -0.041 0.000 1.208 265 W CA 0.892 58.116 57.345 -0.201 0.000 1.274 265 W CB -1.391 27.682 29.460 -0.644 0.000 1.138 265 W HN 0.471 nan 8.180 nan 0.000 0.515 266 H N 0.398 119.596 119.070 0.215 0.000 2.290 266 H HA -0.205 4.282 4.556 -0.115 0.000 0.298 266 H C 2.113 177.522 175.328 0.135 0.000 1.087 266 H CA 2.666 58.834 56.048 0.200 0.000 1.291 266 H CB -0.501 29.360 29.762 0.164 0.000 1.369 266 H HN 0.201 nan 8.280 nan 0.000 0.492 267 E N -0.670 119.549 120.200 0.031 0.000 2.118 267 E HA -0.158 4.124 4.350 -0.114 0.000 0.195 267 E C 1.130 177.708 176.600 -0.037 0.000 0.992 267 E CA 1.300 57.667 56.400 -0.054 0.000 0.804 267 E CB 0.065 29.779 29.700 0.024 0.000 0.741 267 E HN 0.426 nan 8.360 nan 0.000 0.458 268 M N 0.535 120.153 119.600 0.030 0.000 2.568 268 M HA 0.094 4.505 4.480 -0.114 0.000 0.226 268 M C -0.162 176.155 176.300 0.027 0.000 1.148 268 M CA 0.634 55.953 55.300 0.033 0.000 1.007 268 M CB -0.007 32.634 32.600 0.067 0.000 1.651 268 M HN -0.021 nan 8.290 nan 0.000 0.488 269 D N -0.652 119.760 120.400 0.020 0.000 4.239 269 D HA 0.203 4.775 4.640 -0.114 0.000 0.242 269 D C 0.674 176.994 176.300 0.034 0.000 1.453 269 D CA 0.240 54.264 54.000 0.041 0.000 0.841 269 D CB -0.178 40.677 40.800 0.093 0.000 1.362 269 D HN 0.078 nan 8.370 nan 0.000 0.855 270 A N 0.413 123.176 122.820 -0.095 0.000 2.285 270 A HA -0.114 4.138 4.320 -0.114 0.000 0.214 270 A C 1.413 178.997 177.584 0.001 0.000 1.188 270 A CA 1.100 53.011 52.037 -0.210 0.000 0.707 270 A CB -0.098 18.724 19.000 -0.297 0.000 0.771 270 A HN 0.473 nan 8.150 nan 0.000 0.488 271 E N -0.690 119.531 120.200 0.034 0.000 2.526 271 E HA 0.041 4.323 4.350 -0.114 0.000 0.208 271 E C -0.048 176.582 176.600 0.050 0.000 0.997 271 E CA -0.388 56.040 56.400 0.046 0.000 0.961 271 E CB 0.209 29.922 29.700 0.022 0.000 1.030 271 E HN 0.416 nan 8.360 nan 0.000 0.483 272 N N 2.451 121.192 118.700 0.069 0.000 2.462 272 N HA 0.066 4.737 4.740 -0.114 0.000 0.242 272 N C -1.638 173.874 175.510 0.003 0.000 1.010 272 N CA -1.970 51.087 53.050 0.011 0.000 0.939 272 N CB 1.142 39.631 38.487 0.003 0.000 1.127 272 N HN -0.087 nan 8.380 nan 0.000 0.509 273 P HA -0.151 nan 4.420 nan 0.000 0.222 273 P C 1.548 178.821 177.300 -0.046 0.000 1.142 273 P CA 0.726 63.825 63.100 -0.001 0.000 0.788 273 P CB 0.588 32.285 31.700 -0.005 0.000 0.767 274 L N -0.569 120.547 121.223 -0.178 0.000 2.083 274 L HA -0.127 4.145 4.340 -0.114 0.000 0.209 274 L C 1.924 178.710 176.870 -0.141 0.000 1.083 274 L CA 1.314 56.001 54.840 -0.256 0.000 0.752 274 L CB -0.854 40.893 42.059 -0.520 0.000 0.899 274 L HN 0.153 nan 8.230 nan 0.000 0.433 275 H N -0.796 118.364 119.070 0.149 0.000 2.524 275 H HA 0.218 4.706 4.556 -0.113 0.000 0.299 275 H C 0.122 175.530 175.328 0.133 0.000 1.074 275 H CA -0.237 55.940 56.048 0.215 0.000 1.115 275 H CB -0.058 29.898 29.762 0.323 0.000 1.522 275 H HN 0.224 nan 8.280 nan 0.000 0.543 276 Q N 2.941 122.812 119.800 0.118 0.000 2.286 276 Q HA 0.129 4.401 4.340 -0.114 0.000 0.267 276 Q C -1.959 173.986 176.000 -0.091 0.000 1.028 276 Q CA -1.650 54.122 55.803 -0.051 0.000 0.901 276 Q CB 1.173 29.906 28.738 -0.007 0.000 1.183 276 Q HN 0.327 nan 8.270 nan 0.000 0.392 277 P HA -0.059 nan 4.420 nan 0.000 0.269 277 P C -0.357 176.919 177.300 -0.039 0.000 1.211 277 P CA 0.012 63.044 63.100 -0.114 0.000 0.781 277 P CB 0.774 32.377 31.700 -0.161 0.000 0.877 278 S N 1.579 117.285 115.700 0.011 0.000 2.451 278 S HA 0.427 4.828 4.470 -0.114 0.000 0.301 278 S C -1.782 172.851 174.600 0.054 0.000 1.116 278 S CA -1.938 56.291 58.200 0.048 0.000 1.093 278 S CB 0.888 64.146 63.200 0.096 0.000 1.017 278 S HN 0.152 nan 8.310 nan 0.000 0.482 279 P HA -0.030 nan 4.420 nan 0.000 0.215 279 P C 1.334 178.677 177.300 0.071 0.000 1.157 279 P CA 0.996 64.126 63.100 0.051 0.000 0.863 279 P CB 0.123 31.849 31.700 0.043 0.000 0.787 280 S N -0.732 115.038 115.700 0.117 0.000 2.383 280 S HA -0.110 4.291 4.470 -0.114 0.000 0.227 280 S C 1.745 176.419 174.600 0.124 0.000 1.026 280 S CA 0.813 59.110 58.200 0.161 0.000 0.981 280 S CB -1.020 62.363 63.200 0.306 0.000 0.818 280 S HN 0.032 nan 8.310 nan 0.000 0.472 281 L N 2.771 124.077 121.223 0.139 0.000 2.027 281 L HA 0.000 4.272 4.340 -0.114 0.000 0.206 281 L C 1.710 178.582 176.870 0.004 0.000 1.074 281 L CA 1.655 56.535 54.840 0.067 0.000 0.745 281 L CB -0.877 41.245 42.059 0.106 0.000 0.898 281 L HN 0.143 nan 8.230 nan 0.000 0.433 282 N N 0.100 118.816 118.700 0.027 0.000 2.149 282 N HA -0.252 4.420 4.740 -0.114 0.000 0.188 282 N C 1.808 177.333 175.510 0.024 0.000 1.019 282 N CA 1.511 54.576 53.050 0.025 0.000 0.857 282 N CB -0.333 38.174 38.487 0.033 0.000 0.997 282 N HN 0.450 nan 8.380 nan 0.000 0.426 283 K N 1.153 121.564 120.400 0.018 0.000 2.026 283 K HA -0.042 4.209 4.320 -0.114 0.000 0.208 283 K C 2.084 178.674 176.600 -0.016 0.000 1.048 283 K CA 0.764 57.056 56.287 0.008 0.000 0.929 283 K CB -0.108 32.401 32.500 0.014 0.000 0.713 283 K HN 0.073 nan 8.250 nan 0.000 0.439 284 L N 0.631 121.822 121.223 -0.054 0.000 1.994 284 L HA -0.185 4.087 4.340 -0.114 0.000 0.208 284 L C 2.415 179.263 176.870 -0.036 0.000 1.071 284 L CA 1.039 55.817 54.840 -0.104 0.000 0.745 284 L CB -0.420 41.487 42.059 -0.253 0.000 0.892 284 L HN 0.056 nan 8.230 nan 0.000 0.431 285 V N 0.070 120.012 119.914 0.046 0.000 2.594 285 V HA -0.246 3.805 4.120 -0.114 0.000 0.253 285 V C 2.609 178.828 176.094 0.210 0.000 1.069 285 V CA 1.618 64.065 62.300 0.245 0.000 1.082 285 V CB -0.804 31.096 31.823 0.128 0.000 0.680 285 V HN 0.481 nan 8.190 nan 0.000 0.469 286 A N -0.357 122.517 122.820 0.089 0.000 2.066 286 A HA -0.103 4.148 4.320 -0.114 0.000 0.218 286 A C 1.870 179.466 177.584 0.019 0.000 1.157 286 A CA 1.069 53.146 52.037 0.066 0.000 0.670 286 A CB -0.239 18.787 19.000 0.043 0.000 0.804 286 A HN 0.648 nan 8.150 nan 0.000 0.453 287 E N 0.014 120.198 120.200 -0.026 0.000 2.465 287 E HA 0.085 4.366 4.350 -0.114 0.000 0.195 287 E C -0.545 175.960 176.600 -0.159 0.000 1.028 287 E CA -0.399 55.958 56.400 -0.070 0.000 0.899 287 E CB 0.044 29.704 29.700 -0.067 0.000 1.032 287 E HN 0.476 nan 8.360 nan 0.000 0.468 288 N N 1.819 120.381 118.700 -0.231 0.000 2.754 288 N HA -0.163 4.508 4.740 -0.114 0.000 0.248 288 N C -0.969 174.044 175.510 -0.828 0.000 1.093 288 N CA 0.970 53.644 53.050 -0.626 0.000 0.699 288 N CB -0.970 37.279 38.487 -0.397 0.000 1.016 288 N HN 0.277 nan 8.380 nan 0.000 0.552 289 K N 0.354 120.417 120.400 -0.562 0.000 2.404 289 K HA 0.287 4.539 4.320 -0.114 0.000 0.257 289 K C 0.044 176.523 176.600 -0.202 0.000 1.026 289 K CA -0.388 55.685 56.287 -0.356 0.000 0.951 289 K CB 0.345 32.733 32.500 -0.188 0.000 1.203 289 K HN -0.038 nan 8.250 nan 0.000 0.446 290 F N 0.975 120.879 119.950 -0.078 0.000 2.653 290 F HA 0.290 4.748 4.527 -0.114 0.000 0.304 290 F C 1.258 177.017 175.800 -0.069 0.000 1.092 290 F CA -0.564 57.375 58.000 -0.101 0.000 1.279 290 F CB 0.311 39.251 39.000 -0.100 0.000 1.044 290 F HN 0.779 nan 8.300 nan 0.000 0.564 291 G N 0.586 109.456 108.800 0.118 0.000 2.408 291 G HA2 -0.201 3.690 3.960 -0.114 0.000 0.204 291 G HA3 -0.201 3.690 3.960 -0.114 0.000 0.204 291 G C 0.773 175.649 174.900 -0.042 0.000 1.186 291 G CA -0.391 44.785 45.100 0.126 0.000 1.139 291 G HN 0.066 nan 8.290 nan 0.000 0.563 292 K N 0.580 120.809 120.400 -0.285 0.000 2.283 292 K HA 0.021 4.273 4.320 -0.114 0.000 0.202 292 K C 2.466 178.938 176.600 -0.213 0.000 1.048 292 K CA 1.320 57.299 56.287 -0.512 0.000 0.948 292 K CB -0.114 32.095 32.500 -0.485 0.000 0.742 292 K HN 0.390 nan 8.250 nan 0.000 0.458 293 K N 0.164 120.502 120.400 -0.104 0.000 2.001 293 K HA -0.144 4.108 4.320 -0.114 0.000 0.214 293 K C 1.904 178.495 176.600 -0.014 0.000 1.050 293 K CA 2.051 58.321 56.287 -0.029 0.000 0.934 293 K CB -0.126 32.423 32.500 0.081 0.000 0.718 293 K HN 0.261 nan 8.250 nan 0.000 0.443 294 T N -3.235 111.310 114.554 -0.015 0.000 3.186 294 T HA 0.274 4.555 4.350 -0.114 0.000 0.257 294 T C 1.003 175.686 174.700 -0.028 0.000 1.029 294 T CA 0.294 62.359 62.100 -0.058 0.000 0.916 294 T CB 0.767 69.522 68.868 -0.188 0.000 1.041 294 T HN 0.405 nan 8.240 nan 0.000 0.562 295 G N 0.703 109.502 108.800 -0.001 0.000 2.184 295 G HA2 -0.253 3.638 3.960 -0.114 0.000 0.264 295 G HA3 -0.253 3.638 3.960 -0.114 0.000 0.264 295 G C -0.191 174.863 174.900 0.258 0.000 0.975 295 G CA 0.406 45.562 45.100 0.092 0.000 0.642 295 G HN 0.888 nan 8.290 nan 0.000 0.536 296 E N -1.304 119.018 120.200 0.203 0.000 2.381 296 E HA 0.536 4.818 4.350 -0.114 0.000 0.286 296 E C 0.408 177.090 176.600 0.136 0.000 0.960 296 E CA -0.013 56.524 56.400 0.228 0.000 0.793 296 E CB 0.772 30.516 29.700 0.074 0.000 1.225 296 E HN 0.640 nan 8.360 nan 0.000 0.420 297 G N 2.032 110.940 108.800 0.180 0.000 3.495 297 G HA2 0.151 4.043 3.960 -0.114 0.000 0.178 297 G HA3 0.151 4.043 3.960 -0.114 0.000 0.178 297 G C -0.062 174.769 174.900 -0.116 0.000 1.262 297 G CA -0.206 44.900 45.100 0.009 0.000 1.096 297 G HN 0.408 nan 8.290 nan 0.000 0.727 298 F N 0.265 120.215 119.950 0.001 0.000 2.259 298 F HA 0.351 4.809 4.527 -0.115 0.000 0.298 298 F C 0.406 175.957 175.800 -0.414 0.000 1.088 298 F CA 0.481 58.330 58.000 -0.252 0.000 1.358 298 F CB -0.014 38.767 39.000 -0.365 0.000 1.040 298 F HN -0.024 nan 8.300 nan 0.000 0.505 299 Y N 0.090 120.456 120.300 0.110 0.000 2.429 299 Y HA 0.401 4.882 4.550 -0.115 0.000 0.342 299 Y C 0.097 175.796 175.900 -0.335 0.000 1.004 299 Y CA -1.968 56.026 58.100 -0.176 0.000 1.075 299 Y CB 0.910 39.166 38.460 -0.341 0.000 1.214 299 Y HN -0.321 nan 8.280 nan 0.000 0.455 300 K N 2.785 123.112 120.400 -0.122 0.000 2.249 300 K HA 0.337 4.589 4.320 -0.114 0.000 0.280 300 K C -1.391 175.046 176.600 -0.272 0.000 1.033 300 K CA -0.343 55.888 56.287 -0.093 0.000 0.946 300 K CB 0.642 33.127 32.500 -0.026 0.000 1.005 300 K HN 0.529 nan 8.250 nan 0.000 0.469 301 Y N 1.195 121.540 120.300 0.074 0.000 2.496 301 Y HA 0.250 4.733 4.550 -0.112 0.000 0.331 301 Y C 0.837 176.760 175.900 0.038 0.000 1.140 301 Y CA -0.819 57.318 58.100 0.062 0.000 1.166 301 Y CB 1.002 39.505 38.460 0.071 0.000 1.249 301 Y HN 0.455 nan 8.280 nan 0.000 0.479 302 K N 0.000 120.504 120.400 0.173 0.000 2.780 302 K HA 0.000 4.251 4.320 -0.114 0.000 0.191 302 K CA 0.000 56.347 56.287 0.100 0.000 0.838 302 K CB 0.000 32.547 32.500 0.079 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543