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 3d7m_1_A DATA FIRST_RESID 34 DATA SEQUENCE VKLLLLGAGE SGKSTIVKQM KIcHEAGYSE EECKQYKAVV YSNTIQSIIA DATA SEQUENCE IIRAMGRLKI DFGDAARADD ARQLFVLAXX XXXXXXXAEL AGVIKRLWKD DATA SEQUENCE SGVQACFNRS REYQLNDSAA YYLNDLDRIA QPNYIPTQQD VLRTRVKTTG DATA SEQUENCE IVETHFTFKD LHFKMFDVGG QRSERKKWIH CFEGVTAIIF CVALSDYDLV DATA SEQUENCE LAEDEEMNRM HESMKLFDSI CNNKWFTDTS IILFLNKKDL FEEKIKKSPL DATA SEQUENCE TICYPEYAGS NTYEEAAAYI QCQFEDLNKR KDTKEIYTHF TCATDTKNVc DATA SEQUENCE FVFDAVTDVI IKNN 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 34 V HA 0.000 nan 4.120 nan 0.000 0.244 34 V C 0.000 175.938 176.094 -0.259 0.000 1.182 34 V CA 0.000 62.067 62.300 -0.389 0.000 1.235 34 V CB 0.000 31.264 31.823 -0.933 0.000 1.184 35 K N 4.527 124.855 120.400 -0.120 0.000 2.450 35 K HA 0.788 5.150 4.320 0.069 0.000 0.257 35 K C -1.569 175.062 176.600 0.052 0.000 0.953 35 K CA -0.556 55.752 56.287 0.034 0.000 0.844 35 K CB 1.377 33.931 32.500 0.091 0.000 1.103 35 K HN 0.644 nan 8.250 nan 0.000 0.429 36 L N 4.865 126.159 121.223 0.118 0.000 2.334 36 L HA 0.535 4.916 4.340 0.069 0.000 0.273 36 L C -0.691 176.256 176.870 0.129 0.000 1.013 36 L CA -1.185 53.721 54.840 0.109 0.000 0.816 36 L CB 1.632 43.791 42.059 0.167 0.000 1.278 36 L HN 0.534 nan 8.230 nan 0.000 0.431 37 L N 3.814 125.058 121.223 0.036 0.000 2.356 37 L HA 0.450 4.831 4.340 0.069 0.000 0.277 37 L C -0.744 176.060 176.870 -0.111 0.000 0.996 37 L CA -0.603 54.219 54.840 -0.030 0.000 0.822 37 L CB 2.095 44.101 42.059 -0.089 0.000 1.256 37 L HN 0.508 nan 8.230 nan 0.000 0.413 38 L N 5.926 127.066 121.223 -0.140 0.000 2.288 38 L HA 0.420 4.801 4.340 0.069 0.000 0.283 38 L C -0.422 176.249 176.870 -0.333 0.000 1.072 38 L CA -0.165 54.556 54.840 -0.198 0.000 0.862 38 L CB 0.567 42.544 42.059 -0.137 0.000 1.245 38 L HN 0.429 nan 8.230 nan 0.000 0.432 39 L N 2.511 123.494 121.223 -0.400 0.000 2.331 39 L HA 0.934 5.315 4.340 0.069 0.000 0.275 39 L C 0.433 176.921 176.870 -0.636 0.000 1.022 39 L CA -0.594 53.893 54.840 -0.588 0.000 0.812 39 L CB 1.938 43.661 42.059 -0.560 0.000 1.257 39 L HN 0.587 nan 8.230 nan 0.000 0.435 40 G N 0.266 108.788 108.800 -0.464 0.000 2.349 40 G HA2 0.542 4.543 3.960 0.069 0.000 0.294 40 G HA3 0.542 4.543 3.960 0.069 0.000 0.294 40 G C -1.539 173.345 174.900 -0.026 0.000 1.380 40 G CA -0.012 44.766 45.100 -0.537 0.000 0.811 40 G HN 0.785 nan 8.290 nan 0.000 0.519 41 A N -0.856 121.975 122.820 0.018 0.000 2.336 41 A HA 0.843 5.205 4.320 0.069 0.000 0.278 41 A C 1.178 178.814 177.584 0.086 0.000 1.371 41 A CA 0.451 52.563 52.037 0.126 0.000 0.842 41 A CB -0.273 18.819 19.000 0.153 0.000 1.363 41 A HN 2.138 nan 8.150 nan 0.000 0.517 42 G N -1.410 107.443 108.800 0.089 0.000 2.441 42 G HA2 0.431 4.433 3.960 0.069 0.000 0.243 42 G HA3 0.431 4.433 3.960 0.069 0.000 0.243 42 G C -0.044 174.886 174.900 0.050 0.000 1.281 42 G CA 0.404 45.546 45.100 0.070 0.000 0.854 42 G HN 0.859 nan 8.290 nan 0.000 0.560 43 E N 0.225 120.449 120.200 0.039 0.000 2.539 43 E HA -0.297 4.094 4.350 0.069 0.000 0.253 43 E C 1.665 178.276 176.600 0.018 0.000 1.145 43 E CA 0.635 57.052 56.400 0.029 0.000 0.738 43 E CB -1.494 28.227 29.700 0.035 0.000 1.308 43 E HN 0.640 nan 8.360 nan 0.000 0.409 44 S N -1.409 114.293 115.700 0.005 0.000 2.496 44 S HA 0.213 4.724 4.470 0.069 0.000 0.224 44 S C 1.627 176.218 174.600 -0.014 0.000 0.996 44 S CA 0.461 58.654 58.200 -0.011 0.000 0.927 44 S CB 0.887 64.055 63.200 -0.053 0.000 0.774 44 S HN 0.872 nan 8.310 nan 0.000 0.524 45 G N 1.271 110.062 108.800 -0.014 0.000 2.192 45 G HA2 -0.215 3.786 3.960 0.069 0.000 0.193 45 G HA3 -0.215 3.786 3.960 0.069 0.000 0.193 45 G C 0.740 175.630 174.900 -0.018 0.000 0.999 45 G CA 0.130 45.224 45.100 -0.010 0.000 0.659 45 G HN 0.427 nan 8.290 nan 0.000 0.503 46 K N 0.845 121.221 120.400 -0.041 0.000 2.015 46 K HA -0.137 4.224 4.320 0.069 0.000 0.216 46 K C 2.581 179.154 176.600 -0.044 0.000 1.052 46 K CA 1.982 58.233 56.287 -0.061 0.000 0.937 46 K CB -0.364 32.082 32.500 -0.091 0.000 0.719 46 K HN 0.321 nan 8.250 nan 0.000 0.446 47 S N 0.433 116.115 115.700 -0.030 0.000 2.399 47 S HA -0.106 4.405 4.470 0.069 0.000 0.231 47 S C 1.938 176.521 174.600 -0.029 0.000 1.022 47 S CA 1.634 59.821 58.200 -0.021 0.000 0.983 47 S CB -0.291 62.907 63.200 -0.002 0.000 0.803 47 S HN 0.363 nan 8.310 nan 0.000 0.480 48 T N 2.164 116.698 114.554 -0.034 0.000 2.951 48 T HA 0.137 4.528 4.350 0.069 0.000 0.268 48 T C 1.572 176.242 174.700 -0.050 0.000 1.073 48 T CA 0.523 62.593 62.100 -0.050 0.000 1.134 48 T CB -0.102 68.734 68.868 -0.052 0.000 0.884 48 T HN 0.253 nan 8.240 nan 0.000 0.479 49 I N 0.869 121.419 120.570 -0.033 0.000 2.500 49 I HA -0.035 4.176 4.170 0.069 0.000 0.252 49 I C 2.437 178.492 176.117 -0.104 0.000 1.142 49 I CA 0.736 62.016 61.300 -0.034 0.000 1.451 49 I CB -0.979 37.040 38.000 0.032 0.000 1.093 49 I HN 0.118 nan 8.210 nan 0.000 0.430 50 V N 1.552 121.412 119.914 -0.089 0.000 2.237 50 V HA -0.300 3.861 4.120 0.069 0.000 0.245 50 V C 2.500 178.518 176.094 -0.127 0.000 1.046 50 V CA 1.755 63.987 62.300 -0.113 0.000 1.007 50 V CB -0.641 31.146 31.823 -0.061 0.000 0.638 50 V HN 0.389 nan 8.190 nan 0.000 0.445 51 K N -0.466 119.901 120.400 -0.055 0.000 2.144 51 K HA -0.284 4.077 4.320 0.069 0.000 0.209 51 K C 2.135 178.711 176.600 -0.039 0.000 1.047 51 K CA 1.614 57.913 56.287 0.020 0.000 0.927 51 K CB -0.323 32.181 32.500 0.005 0.000 0.716 51 K HN 0.449 nan 8.250 nan 0.000 0.454 52 Q N -0.092 119.637 119.800 -0.118 0.000 2.226 52 Q HA -0.050 4.331 4.340 0.069 0.000 0.204 52 Q C 2.073 177.875 176.000 -0.331 0.000 0.975 52 Q CA 1.007 56.709 55.803 -0.169 0.000 0.866 52 Q CB -0.096 28.548 28.738 -0.156 0.000 0.915 52 Q HN 0.386 nan 8.270 nan 0.000 0.440 53 M N 0.293 119.605 119.600 -0.480 0.000 2.132 53 M HA -0.122 4.400 4.480 0.069 0.000 0.263 53 M C 2.040 177.924 176.300 -0.693 0.000 1.065 53 M CA 1.290 56.071 55.300 -0.865 0.000 1.122 53 M CB -0.909 31.131 32.600 -0.933 0.000 1.365 53 M HN 0.102 nan 8.290 nan 0.000 0.411 54 K N 0.641 120.773 120.400 -0.446 0.000 2.209 54 K HA -0.085 4.276 4.320 0.069 0.000 0.204 54 K C 1.737 178.140 176.600 -0.328 0.000 1.048 54 K CA 0.951 57.005 56.287 -0.390 0.000 0.940 54 K CB 0.015 32.265 32.500 -0.416 0.000 0.729 54 K HN 0.296 nan 8.250 nan 0.000 0.451 55 I N 0.074 120.498 120.570 -0.244 0.000 2.480 55 I HA -0.232 3.980 4.170 0.069 0.000 0.251 55 I C 2.146 178.207 176.117 -0.092 0.000 1.124 55 I CA 0.438 61.654 61.300 -0.140 0.000 1.444 55 I CB -0.104 37.865 38.000 -0.053 0.000 1.098 55 I HN 0.250 nan 8.210 nan 0.000 0.428 56 c N -0.306 118.236 118.600 -0.098 0.000 2.475 56 c HA -0.062 4.550 4.570 0.069 0.000 0.279 56 c C 2.480 176.691 174.090 0.201 0.000 1.322 56 c CA 0.537 56.909 56.329 0.072 0.000 1.734 56 c CB -1.345 41.271 42.510 0.177 0.000 2.005 56 c HN 0.502 nan 8.230 nan 0.000 0.495 57 H N -0.869 118.054 119.070 -0.246 0.000 2.654 57 H HA 0.185 4.782 4.556 0.068 0.000 0.264 57 H C 0.298 175.523 175.328 -0.172 0.000 0.954 57 H CA 0.227 56.155 56.048 -0.201 0.000 1.199 57 H CB 0.602 30.125 29.762 -0.398 0.000 1.446 57 H HN 0.393 nan 8.280 nan 0.000 0.516 58 E N 0.836 120.982 120.200 -0.089 0.000 2.378 58 E HA 0.491 4.882 4.350 0.069 0.000 0.265 58 E C -0.569 175.961 176.600 -0.117 0.000 0.932 58 E CA -1.014 55.323 56.400 -0.105 0.000 0.795 58 E CB 1.789 31.393 29.700 -0.160 0.000 1.296 58 E HN 0.168 nan 8.360 nan 0.000 0.438 59 A N 0.648 123.404 122.820 -0.107 0.000 2.492 59 A HA 0.451 4.812 4.320 0.069 0.000 0.254 59 A C 0.703 178.193 177.584 -0.158 0.000 1.091 59 A CA 0.511 52.488 52.037 -0.099 0.000 0.768 59 A CB -0.247 18.709 19.000 -0.073 0.000 1.028 59 A HN 0.482 nan 8.150 nan 0.000 0.498 60 G N 1.671 110.399 108.800 -0.120 0.000 2.340 60 G HA2 0.362 4.364 3.960 0.069 0.000 0.245 60 G HA3 0.362 4.364 3.960 0.069 0.000 0.245 60 G C -0.235 174.610 174.900 -0.091 0.000 1.294 60 G CA -0.268 44.755 45.100 -0.128 0.000 0.896 60 G HN 0.633 nan 8.290 nan 0.000 0.522 61 Y N 1.148 121.404 120.300 -0.073 0.000 2.800 61 Y HA -0.208 4.383 4.550 0.068 0.000 0.401 61 Y C 1.766 177.637 175.900 -0.047 0.000 1.040 61 Y CA 0.890 58.952 58.100 -0.064 0.000 1.529 61 Y CB -0.747 37.654 38.460 -0.098 0.000 0.998 61 Y HN 0.754 nan 8.280 nan 0.000 0.517 62 S N 1.640 117.380 115.700 0.066 0.000 2.572 62 S HA 0.050 4.562 4.470 0.069 0.000 0.279 62 S C 1.070 175.701 174.600 0.051 0.000 1.341 62 S CA -0.493 57.730 58.200 0.039 0.000 1.043 62 S CB 1.202 64.412 63.200 0.017 0.000 0.887 62 S HN 0.770 nan 8.310 nan 0.000 0.516 63 E N 0.616 120.827 120.200 0.019 0.000 2.284 63 E HA -0.264 4.127 4.350 0.069 0.000 0.200 63 E C 1.750 178.347 176.600 -0.005 0.000 1.008 63 E CA 1.683 58.082 56.400 -0.003 0.000 0.829 63 E CB -0.032 29.659 29.700 -0.014 0.000 0.744 63 E HN 0.894 nan 8.360 nan 0.000 0.491 64 E N 0.787 120.996 120.200 0.014 0.000 2.216 64 E HA -0.138 4.253 4.350 0.069 0.000 0.192 64 E C 1.747 178.377 176.600 0.050 0.000 0.973 64 E CA 0.874 57.282 56.400 0.013 0.000 0.851 64 E CB -0.034 29.672 29.700 0.009 0.000 0.804 64 E HN -0.006 nan 8.360 nan 0.000 0.477 65 E N -0.001 120.254 120.200 0.092 0.000 2.265 65 E HA -0.087 4.304 4.350 0.069 0.000 0.196 65 E C 1.378 178.124 176.600 0.244 0.000 0.996 65 E CA 1.197 57.711 56.400 0.190 0.000 0.832 65 E CB -0.657 29.183 29.700 0.233 0.000 0.756 65 E HN 0.422 nan 8.360 nan 0.000 0.491 66 C N 0.147 119.516 119.300 0.115 0.000 2.544 66 C HA 0.100 4.602 4.460 0.069 0.000 0.280 66 C C 2.273 177.269 174.990 0.010 0.000 1.295 66 C CA 0.554 59.584 59.018 0.020 0.000 1.702 66 C CB -0.573 27.122 27.740 -0.075 0.000 2.090 66 C HN 0.433 nan 8.230 nan 0.000 0.493 67 K N 0.760 121.133 120.400 -0.046 0.000 2.228 67 K HA -0.258 4.104 4.320 0.069 0.000 0.205 67 K C 1.967 178.539 176.600 -0.046 0.000 1.045 67 K CA 1.464 57.699 56.287 -0.087 0.000 0.931 67 K CB -0.274 32.187 32.500 -0.066 0.000 0.727 67 K HN 0.632 nan 8.250 nan 0.000 0.458 68 Q N -0.666 119.137 119.800 0.006 0.000 2.224 68 Q HA -0.137 4.245 4.340 0.069 0.000 0.203 68 Q C 0.919 176.805 176.000 -0.190 0.000 0.970 68 Q CA 1.191 56.948 55.803 -0.078 0.000 0.865 68 Q CB 0.076 28.760 28.738 -0.089 0.000 0.922 68 Q HN 0.450 nan 8.270 nan 0.000 0.445 69 Y N -0.163 120.067 120.300 -0.116 0.000 2.466 69 Y HA 0.067 4.655 4.550 0.065 0.000 0.272 69 Y C 1.909 177.710 175.900 -0.165 0.000 1.169 69 Y CA 0.130 58.152 58.100 -0.130 0.000 1.285 69 Y CB 0.197 38.565 38.460 -0.153 0.000 1.078 69 Y HN -0.042 nan 8.280 nan 0.000 0.523 70 K N 0.780 121.131 120.400 -0.081 0.000 2.057 70 K HA -0.200 4.162 4.320 0.069 0.000 0.207 70 K C 2.251 178.699 176.600 -0.254 0.000 1.049 70 K CA 1.317 57.466 56.287 -0.231 0.000 0.931 70 K CB -0.133 32.239 32.500 -0.213 0.000 0.714 70 K HN 0.298 nan 8.250 nan 0.000 0.440 71 A N 0.428 123.203 122.820 -0.074 0.000 1.930 71 A HA -0.081 4.280 4.320 0.069 0.000 0.217 71 A C 2.176 179.762 177.584 0.003 0.000 1.175 71 A CA 1.446 53.505 52.037 0.037 0.000 0.627 71 A CB -0.459 18.557 19.000 0.027 0.000 0.815 71 A HN 0.171 nan 8.150 nan 0.000 0.443 72 V N -0.394 119.492 119.914 -0.047 0.000 2.427 72 V HA -0.204 3.957 4.120 0.069 0.000 0.248 72 V C 2.528 178.566 176.094 -0.093 0.000 1.051 72 V CA 1.792 64.070 62.300 -0.037 0.000 1.048 72 V CB -0.790 31.032 31.823 -0.001 0.000 0.666 72 V HN 0.361 nan 8.190 nan 0.000 0.456 73 V N -0.956 118.855 119.914 -0.170 0.000 2.237 73 V HA -0.266 3.895 4.120 0.069 0.000 0.245 73 V C 2.293 178.193 176.094 -0.323 0.000 1.046 73 V CA 2.105 64.157 62.300 -0.412 0.000 1.007 73 V CB -0.837 30.776 31.823 -0.350 0.000 0.638 73 V HN 0.457 nan 8.190 nan 0.000 0.445 74 Y N 0.446 120.649 120.300 -0.163 0.000 2.228 74 Y HA -0.247 4.337 4.550 0.058 0.000 0.285 74 Y C 2.940 178.756 175.900 -0.140 0.000 1.178 74 Y CA 1.569 59.585 58.100 -0.141 0.000 1.202 74 Y CB -1.060 37.359 38.460 -0.068 0.000 0.974 74 Y HN 0.280 nan 8.280 nan 0.000 0.527 75 S N -0.584 115.143 115.700 0.045 0.000 2.395 75 S HA -0.122 4.389 4.470 0.069 0.000 0.225 75 S C 1.853 176.435 174.600 -0.029 0.000 1.027 75 S CA 1.104 59.309 58.200 0.007 0.000 0.965 75 S CB -0.361 62.846 63.200 0.011 0.000 0.812 75 S HN 0.601 nan 8.310 nan 0.000 0.482 76 N N -0.019 118.631 118.700 -0.084 0.000 2.106 76 N HA -0.087 4.694 4.740 0.069 0.000 0.188 76 N C 1.656 177.129 175.510 -0.061 0.000 1.029 76 N CA 1.706 54.719 53.050 -0.062 0.000 0.848 76 N CB -0.263 38.168 38.487 -0.092 0.000 1.007 76 N HN 0.360 nan 8.380 nan 0.000 0.423 77 T N 1.673 116.131 114.554 -0.161 0.000 2.597 77 T HA -0.175 4.216 4.350 0.069 0.000 0.267 77 T C 1.910 176.559 174.700 -0.084 0.000 1.053 77 T CA 1.213 63.244 62.100 -0.115 0.000 1.165 77 T CB -0.345 68.439 68.868 -0.140 0.000 0.863 77 T HN 0.087 nan 8.240 nan 0.000 0.427 78 I N 1.520 122.049 120.570 -0.069 0.000 2.099 78 I HA -0.203 4.008 4.170 0.069 0.000 0.239 78 I C 2.682 178.776 176.117 -0.039 0.000 1.066 78 I CA 1.512 62.772 61.300 -0.066 0.000 1.324 78 I CB -0.820 37.147 38.000 -0.054 0.000 1.037 78 I HN 0.333 nan 8.210 nan 0.000 0.401 79 Q N -0.366 119.429 119.800 -0.007 0.000 2.152 79 Q HA -0.221 4.161 4.340 0.069 0.000 0.206 79 Q C 2.364 178.387 176.000 0.039 0.000 0.985 79 Q CA 1.951 57.770 55.803 0.027 0.000 0.863 79 Q CB -0.438 28.324 28.738 0.040 0.000 0.904 79 Q HN 0.463 nan 8.270 nan 0.000 0.422 80 S N 0.695 116.406 115.700 0.019 0.000 2.348 80 S HA -0.147 4.365 4.470 0.069 0.000 0.221 80 S C 1.872 176.482 174.600 0.016 0.000 1.033 80 S CA 1.132 59.347 58.200 0.025 0.000 1.010 80 S CB -0.202 62.985 63.200 -0.021 0.000 0.891 80 S HN 0.283 nan 8.310 nan 0.000 0.442 81 I N 1.768 122.312 120.570 -0.043 0.000 2.286 81 I HA -0.004 4.208 4.170 0.069 0.000 0.245 81 I C 1.804 177.921 176.117 -0.001 0.000 1.104 81 I CA 1.000 62.280 61.300 -0.033 0.000 1.397 81 I CB -0.365 37.582 38.000 -0.088 0.000 1.072 81 I HN 0.248 nan 8.210 nan 0.000 0.417 82 I N 0.470 121.021 120.570 -0.031 0.000 2.361 82 I HA -0.295 3.916 4.170 0.069 0.000 0.251 82 I C 2.494 178.668 176.117 0.095 0.000 1.133 82 I CA 1.226 62.515 61.300 -0.018 0.000 1.413 82 I CB -0.525 37.485 38.000 0.017 0.000 1.073 82 I HN 0.299 nan 8.210 nan 0.000 0.424 83 A N 0.949 123.832 122.820 0.104 0.000 1.930 83 A HA -0.155 4.206 4.320 0.069 0.000 0.217 83 A C 2.186 179.822 177.584 0.088 0.000 1.175 83 A CA 1.187 53.300 52.037 0.125 0.000 0.627 83 A CB -0.413 18.702 19.000 0.193 0.000 0.815 83 A HN 0.267 nan 8.150 nan 0.000 0.443 84 I N 0.246 120.907 120.570 0.152 0.000 2.133 84 I HA -0.209 4.003 4.170 0.069 0.000 0.238 84 I C 2.455 178.626 176.117 0.090 0.000 1.074 84 I CA 1.244 62.646 61.300 0.170 0.000 1.342 84 I CB -1.312 36.855 38.000 0.279 0.000 1.053 84 I HN 0.294 nan 8.210 nan 0.000 0.404 85 I N 0.409 121.064 120.570 0.141 0.000 2.315 85 I HA -0.308 3.903 4.170 0.069 0.000 0.251 85 I C 2.618 178.815 176.117 0.134 0.000 1.125 85 I CA 1.299 62.706 61.300 0.179 0.000 1.392 85 I CB -0.441 37.689 38.000 0.217 0.000 1.065 85 I HN 0.252 nan 8.210 nan 0.000 0.424 86 R N 0.414 120.983 120.500 0.114 0.000 2.193 86 R HA 0.015 4.396 4.340 0.069 0.000 0.213 86 R C 2.376 178.630 176.300 -0.078 0.000 1.055 86 R CA 1.021 57.157 56.100 0.059 0.000 0.995 86 R CB -0.148 30.197 30.300 0.074 0.000 0.893 86 R HN 0.343 nan 8.270 nan 0.000 0.459 87 A N 0.968 123.674 122.820 -0.190 0.000 1.898 87 A HA -0.096 4.265 4.320 0.069 0.000 0.214 87 A C 2.104 179.557 177.584 -0.219 0.000 1.183 87 A CA 0.826 52.622 52.037 -0.402 0.000 0.622 87 A CB -0.236 18.167 19.000 -0.995 0.000 0.824 87 A HN 0.117 nan 8.150 nan 0.000 0.444 88 M N -0.352 119.169 119.600 -0.132 0.000 2.065 88 M HA -0.122 4.399 4.480 0.069 0.000 0.259 88 M C 2.309 178.534 176.300 -0.124 0.000 1.069 88 M CA 1.697 56.925 55.300 -0.120 0.000 1.110 88 M CB -0.799 31.698 32.600 -0.172 0.000 1.328 88 M HN 0.464 nan 8.290 nan 0.000 0.405 89 G N -0.348 108.386 108.800 -0.110 0.000 2.462 89 G HA2 -0.220 3.781 3.960 0.069 0.000 0.220 89 G HA3 -0.220 3.781 3.960 0.069 0.000 0.220 89 G C 1.694 176.554 174.900 -0.067 0.000 1.121 89 G CA 0.723 45.772 45.100 -0.085 0.000 0.758 89 G HN 0.389 nan 8.290 nan 0.000 0.559 90 R N -0.389 120.067 120.500 -0.073 0.000 2.127 90 R HA 0.224 4.605 4.340 0.069 0.000 0.217 90 R C 1.936 178.210 176.300 -0.044 0.000 1.074 90 R CA 0.337 56.403 56.100 -0.057 0.000 0.991 90 R CB -0.145 30.114 30.300 -0.067 0.000 0.895 90 R HN 0.373 nan 8.270 nan 0.000 0.450 91 L N 1.053 122.245 121.223 -0.051 0.000 2.592 91 L HA 0.117 4.498 4.340 0.069 0.000 0.227 91 L C 0.054 176.905 176.870 -0.032 0.000 1.127 91 L CA 0.004 54.829 54.840 -0.025 0.000 0.884 91 L CB 0.272 42.327 42.059 -0.007 0.000 1.065 91 L HN 0.039 nan 8.230 nan 0.000 0.457 92 K N 0.432 120.802 120.400 -0.050 0.000 3.069 92 K HA -0.157 4.204 4.320 0.069 0.000 0.267 92 K C -0.125 176.433 176.600 -0.071 0.000 1.082 92 K CA 0.792 57.045 56.287 -0.057 0.000 0.782 92 K CB -2.264 30.215 32.500 -0.036 0.000 1.230 92 K HN 0.355 nan 8.250 nan 0.000 0.488 93 I N 1.118 121.632 120.570 -0.093 0.000 2.612 93 I HA 0.133 4.345 4.170 0.069 0.000 0.295 93 I C 0.923 176.924 176.117 -0.194 0.000 1.011 93 I CA -0.245 60.993 61.300 -0.104 0.000 1.326 93 I CB 0.779 38.732 38.000 -0.079 0.000 1.427 93 I HN -0.014 nan 8.210 nan 0.000 0.537 94 D N 3.598 123.899 120.400 -0.166 0.000 2.340 94 D HA 0.404 5.085 4.640 0.069 0.000 0.243 94 D C -0.416 175.773 176.300 -0.185 0.000 0.988 94 D CA -0.368 53.501 54.000 -0.219 0.000 0.959 94 D CB 1.683 42.435 40.800 -0.081 0.000 1.226 94 D HN 0.046 nan 8.370 nan 0.000 0.509 95 F N -0.070 119.894 119.950 0.022 0.000 2.299 95 F HA 0.335 4.903 4.527 0.070 0.000 0.293 95 F C 1.892 177.699 175.800 0.012 0.000 1.252 95 F CA -0.288 57.724 58.000 0.020 0.000 1.160 95 F CB 0.205 39.218 39.000 0.021 0.000 1.405 95 F HN 0.429 nan 8.300 nan 0.000 0.517 96 G N -1.445 107.510 108.800 0.258 0.000 2.673 96 G HA2 0.029 4.030 3.960 0.069 0.000 0.208 96 G HA3 0.029 4.030 3.960 0.069 0.000 0.208 96 G C -0.463 174.494 174.900 0.095 0.000 1.128 96 G CA 0.277 45.450 45.100 0.123 0.000 0.805 96 G HN 0.464 nan 8.290 nan 0.000 0.526 97 D N -0.271 120.183 120.400 0.090 0.000 2.481 97 D HA 0.511 5.192 4.640 0.069 0.000 0.244 97 D C 0.678 177.007 176.300 0.048 0.000 1.057 97 D CA -0.505 53.519 54.000 0.040 0.000 0.848 97 D CB 2.143 42.938 40.800 -0.008 0.000 1.388 97 D HN -0.006 nan 8.370 nan 0.000 0.475 98 A N 2.438 125.288 122.820 0.050 0.000 2.252 98 A HA 0.276 4.638 4.320 0.069 0.000 0.207 98 A C 1.362 178.949 177.584 0.006 0.000 1.194 98 A CA 0.875 52.949 52.037 0.062 0.000 0.809 98 A CB -0.235 18.800 19.000 0.059 0.000 0.814 98 A HN 0.497 nan 8.150 nan 0.000 0.482 99 A N -0.656 122.138 122.820 -0.044 0.000 2.275 99 A HA 0.154 4.515 4.320 0.069 0.000 0.212 99 A C 1.700 179.194 177.584 -0.150 0.000 1.201 99 A CA -0.105 51.890 52.037 -0.071 0.000 0.843 99 A CB -0.154 18.810 19.000 -0.060 0.000 0.873 99 A HN 0.292 nan 8.150 nan 0.000 0.492 100 R N -0.260 120.072 120.500 -0.280 0.000 2.299 100 R HA 0.164 4.546 4.340 0.069 0.000 0.197 100 R C 1.877 177.949 176.300 -0.380 0.000 0.971 100 R CA 0.915 56.660 56.100 -0.591 0.000 1.030 100 R CB -0.840 28.487 30.300 -1.622 0.000 0.932 100 R HN 0.505 nan 8.270 nan 0.000 0.477 101 A N 1.364 124.111 122.820 -0.121 0.000 1.840 101 A HA -0.168 4.194 4.320 0.069 0.000 0.214 101 A C 2.006 179.590 177.584 -0.000 0.000 1.198 101 A CA 1.494 53.545 52.037 0.023 0.000 0.608 101 A CB -0.448 18.585 19.000 0.055 0.000 0.839 101 A HN 0.180 nan 8.150 nan 0.000 0.443 102 D N -0.038 120.347 120.400 -0.026 0.000 2.117 102 D HA -0.169 4.512 4.640 0.069 0.000 0.197 102 D C 1.146 177.422 176.300 -0.041 0.000 0.987 102 D CA 1.543 55.530 54.000 -0.021 0.000 0.829 102 D CB -0.214 40.570 40.800 -0.026 0.000 0.961 102 D HN 0.362 nan 8.370 nan 0.000 0.460 103 D N 0.526 120.874 120.400 -0.087 0.000 2.077 103 D HA -0.117 4.564 4.640 0.069 0.000 0.193 103 D C 2.002 178.241 176.300 -0.101 0.000 0.989 103 D CA 1.550 55.487 54.000 -0.105 0.000 0.831 103 D CB -0.639 40.070 40.800 -0.152 0.000 0.979 103 D HN 0.249 nan 8.370 nan 0.000 0.449 104 A N 0.935 123.687 122.820 -0.112 0.000 2.076 104 A HA -0.186 4.175 4.320 0.069 0.000 0.220 104 A C 2.129 179.746 177.584 0.056 0.000 1.160 104 A CA 1.216 53.217 52.037 -0.059 0.000 0.653 104 A CB -0.407 18.635 19.000 0.070 0.000 0.801 104 A HN 0.066 nan 8.150 nan 0.000 0.455 105 R N -0.872 119.680 120.500 0.087 0.000 2.066 105 R HA -0.064 4.318 4.340 0.069 0.000 0.224 105 R C 1.758 178.120 176.300 0.102 0.000 1.122 105 R CA 1.259 57.450 56.100 0.151 0.000 0.974 105 R CB -0.290 30.068 30.300 0.097 0.000 0.871 105 R HN 0.462 nan 8.270 nan 0.000 0.435 106 Q N 0.982 120.797 119.800 0.026 0.000 2.224 106 Q HA -0.120 4.262 4.340 0.069 0.000 0.203 106 Q C 2.056 178.042 176.000 -0.024 0.000 0.970 106 Q CA 0.716 56.522 55.803 0.004 0.000 0.865 106 Q CB -0.314 28.413 28.738 -0.019 0.000 0.922 106 Q HN 0.273 nan 8.270 nan 0.000 0.445 107 L N -0.570 120.604 121.223 -0.083 0.000 2.056 107 L HA -0.090 4.292 4.340 0.069 0.000 0.207 107 L C 1.820 178.579 176.870 -0.184 0.000 1.078 107 L CA 1.671 56.399 54.840 -0.185 0.000 0.749 107 L CB -0.566 41.294 42.059 -0.331 0.000 0.901 107 L HN -0.058 nan 8.230 nan 0.000 0.433 108 F N -0.982 118.968 119.950 0.001 0.000 2.206 108 F HA -0.042 4.527 4.527 0.071 0.000 0.298 108 F C 2.350 178.148 175.800 -0.003 0.000 1.090 108 F CA 1.283 59.285 58.000 0.003 0.000 1.323 108 F CB -0.932 38.075 39.000 0.012 0.000 1.028 108 F HN -0.106 nan 8.300 nan 0.000 0.492 109 V N 0.364 120.381 119.914 0.171 0.000 2.295 109 V HA -0.292 3.869 4.120 0.069 0.000 0.246 109 V C 2.402 178.529 176.094 0.054 0.000 1.049 109 V CA 1.699 64.054 62.300 0.092 0.000 1.024 109 V CB -0.832 31.025 31.823 0.057 0.000 0.648 109 V HN 0.277 nan 8.190 nan 0.000 0.447 110 L N -0.160 121.077 121.223 0.023 0.000 2.056 110 L HA 0.093 4.474 4.340 0.069 0.000 0.207 110 L C 1.625 178.496 176.870 0.001 0.000 1.078 110 L CA 0.679 55.516 54.840 -0.005 0.000 0.749 110 L CB -0.962 41.075 42.059 -0.036 0.000 0.901 110 L HN 0.413 nan 8.230 nan 0.000 0.433 122 E N -0.014 120.150 120.200 -0.060 0.000 2.409 122 E HA -0.123 4.268 4.350 0.069 0.000 0.198 122 E C 1.702 178.263 176.600 -0.066 0.000 1.024 122 E CA 0.948 57.315 56.400 -0.054 0.000 0.861 122 E CB -0.099 29.574 29.700 -0.045 0.000 0.788 122 E HN 0.553 nan 8.360 nan 0.000 0.521 123 L N 1.138 122.313 121.223 -0.081 0.000 2.129 123 L HA -0.213 4.168 4.340 0.069 0.000 0.212 123 L C 2.102 178.914 176.870 -0.097 0.000 1.087 123 L CA 1.873 56.656 54.840 -0.095 0.000 0.757 123 L CB -0.601 41.389 42.059 -0.116 0.000 0.896 123 L HN 0.029 nan 8.230 nan 0.000 0.434 124 A N -0.491 122.272 122.820 -0.094 0.000 1.828 124 A HA -0.070 4.291 4.320 0.069 0.000 0.215 124 A C 2.401 179.947 177.584 -0.063 0.000 1.203 124 A CA 1.710 53.696 52.037 -0.084 0.000 0.614 124 A CB -1.718 17.236 19.000 -0.077 0.000 0.844 124 A HN 0.486 nan 8.150 nan 0.000 0.445 125 G N -0.633 108.135 108.800 -0.053 0.000 2.505 125 G HA2 -0.209 3.793 3.960 0.069 0.000 0.220 125 G HA3 -0.209 3.793 3.960 0.069 0.000 0.220 125 G C 1.521 176.395 174.900 -0.044 0.000 1.145 125 G CA 1.497 46.573 45.100 -0.041 0.000 0.761 125 G HN 0.360 nan 8.290 nan 0.000 0.571 126 V N 0.526 120.406 119.914 -0.057 0.000 2.332 126 V HA -0.164 3.998 4.120 0.069 0.000 0.248 126 V C 2.637 178.690 176.094 -0.068 0.000 1.055 126 V CA 1.695 63.953 62.300 -0.068 0.000 1.038 126 V CB -0.344 31.431 31.823 -0.080 0.000 0.651 126 V HN 0.350 nan 8.190 nan 0.000 0.450 127 I N -0.410 120.120 120.570 -0.067 0.000 2.353 127 I HA -0.162 4.049 4.170 0.069 0.000 0.248 127 I C 2.362 178.482 176.117 0.006 0.000 1.119 127 I CA 1.551 62.818 61.300 -0.056 0.000 1.417 127 I CB -0.367 37.579 38.000 -0.089 0.000 1.078 127 I HN 0.236 nan 8.210 nan 0.000 0.421 128 K N -0.087 120.317 120.400 0.006 0.000 2.009 128 K HA -0.181 4.180 4.320 0.069 0.000 0.210 128 K C 2.240 178.881 176.600 0.069 0.000 1.049 128 K CA 1.515 57.836 56.287 0.058 0.000 0.929 128 K CB -0.359 32.154 32.500 0.021 0.000 0.714 128 K HN 0.279 nan 8.250 nan 0.000 0.440 129 R N 0.899 121.404 120.500 0.008 0.000 2.105 129 R HA -0.114 4.267 4.340 0.069 0.000 0.239 129 R C 2.442 178.733 176.300 -0.016 0.000 1.135 129 R CA 1.248 57.337 56.100 -0.018 0.000 0.967 129 R CB -0.546 29.721 30.300 -0.054 0.000 0.861 129 R HN 0.162 nan 8.270 nan 0.000 0.442 130 L N -0.629 120.591 121.223 -0.005 0.000 2.046 130 L HA -0.192 4.190 4.340 0.069 0.000 0.208 130 L C 2.428 179.377 176.870 0.132 0.000 1.077 130 L CA 1.295 56.141 54.840 0.009 0.000 0.747 130 L CB -0.513 41.547 42.059 0.003 0.000 0.896 130 L HN 0.421 nan 8.230 nan 0.000 0.432 131 W N 1.378 122.642 121.300 -0.059 0.000 2.392 131 W HA -0.207 4.495 4.660 0.070 0.000 0.279 131 W C 2.138 178.638 176.519 -0.032 0.000 1.225 131 W CA 1.108 58.420 57.345 -0.055 0.000 1.233 131 W CB 0.185 29.598 29.460 -0.078 0.000 1.122 131 W HN 0.173 nan 8.180 nan 0.000 0.561 132 K N 0.191 120.539 120.400 -0.086 0.000 2.029 132 K HA -0.117 4.245 4.320 0.069 0.000 0.205 132 K C 0.440 176.950 176.600 -0.150 0.000 1.042 132 K CA 0.648 56.823 56.287 -0.187 0.000 0.949 132 K CB -0.903 31.545 32.500 -0.088 0.000 0.740 132 K HN -0.144 nan 8.250 nan 0.000 0.442 133 D N 1.020 121.379 120.400 -0.067 0.000 3.277 133 D HA -0.140 4.541 4.640 0.069 0.000 0.203 133 D C 1.012 177.312 176.300 0.001 0.000 1.057 133 D CA 0.433 54.422 54.000 -0.019 0.000 0.751 133 D CB 0.723 41.528 40.800 0.009 0.000 1.155 133 D HN 0.224 nan 8.370 nan 0.000 0.536 134 S N 2.233 117.940 115.700 0.013 0.000 2.400 134 S HA -0.158 4.353 4.470 0.069 0.000 0.232 134 S C 2.126 176.762 174.600 0.060 0.000 1.025 134 S CA 0.875 59.085 58.200 0.016 0.000 0.993 134 S CB -0.540 62.669 63.200 0.015 0.000 0.808 134 S HN 0.635 nan 8.310 nan 0.000 0.478 135 G N 1.453 110.328 108.800 0.126 0.000 2.421 135 G HA2 -0.096 3.905 3.960 0.069 0.000 0.216 135 G HA3 -0.096 3.905 3.960 0.069 0.000 0.216 135 G C 1.429 176.431 174.900 0.170 0.000 1.171 135 G CA 0.958 46.151 45.100 0.155 0.000 0.775 135 G HN 0.472 nan 8.290 nan 0.000 0.543 136 V N 0.626 120.679 119.914 0.232 0.000 2.237 136 V HA -0.215 3.947 4.120 0.069 0.000 0.245 136 V C 3.026 179.229 176.094 0.183 0.000 1.046 136 V CA 2.014 64.456 62.300 0.236 0.000 1.007 136 V CB -0.568 31.388 31.823 0.222 0.000 0.638 136 V HN 0.302 nan 8.190 nan 0.000 0.445 137 Q N -0.056 119.779 119.800 0.057 0.000 2.112 137 Q HA -0.220 4.161 4.340 0.069 0.000 0.206 137 Q C 2.428 178.503 176.000 0.125 0.000 0.987 137 Q CA 2.061 57.890 55.803 0.043 0.000 0.858 137 Q CB -0.864 27.809 28.738 -0.108 0.000 0.905 137 Q HN 0.666 nan 8.270 nan 0.000 0.420 138 A N 0.358 123.227 122.820 0.082 0.000 1.940 138 A HA -0.220 4.141 4.320 0.069 0.000 0.219 138 A C 2.486 180.125 177.584 0.092 0.000 1.176 138 A CA 1.693 53.769 52.037 0.065 0.000 0.631 138 A CB -1.086 17.942 19.000 0.047 0.000 0.814 138 A HN 0.544 nan 8.150 nan 0.000 0.446 139 C N -1.733 117.655 119.300 0.147 0.000 2.475 139 C HA 0.048 4.549 4.460 0.069 0.000 0.279 139 C C 2.373 177.539 174.990 0.294 0.000 1.322 139 C CA 0.781 59.914 59.018 0.193 0.000 1.734 139 C CB -1.493 26.356 27.740 0.181 0.000 2.005 139 C HN 0.668 nan 8.230 nan 0.000 0.495 140 F N 3.134 123.198 119.950 0.191 0.000 2.250 140 F HA -0.076 4.494 4.527 0.072 0.000 0.301 140 F C 1.965 177.847 175.800 0.136 0.000 1.077 140 F CA 1.838 59.972 58.000 0.224 0.000 1.348 140 F CB -0.778 38.376 39.000 0.257 0.000 1.040 140 F HN 0.334 nan 8.300 nan 0.000 0.509 141 N N 0.749 119.331 118.700 -0.196 0.000 2.171 141 N HA -0.108 4.674 4.740 0.069 0.000 0.184 141 N C 1.393 176.786 175.510 -0.194 0.000 1.021 141 N CA 0.984 53.854 53.050 -0.300 0.000 0.854 141 N CB -0.497 37.906 38.487 -0.140 0.000 0.994 141 N HN 0.373 nan 8.380 nan 0.000 0.426 142 R N 1.711 122.182 120.500 -0.050 0.000 2.404 142 R HA 0.088 4.469 4.340 0.069 0.000 0.236 142 R C 1.581 177.820 176.300 -0.101 0.000 1.044 142 R CA -0.018 56.074 56.100 -0.013 0.000 1.133 142 R CB -0.194 30.161 30.300 0.092 0.000 1.142 142 R HN 0.287 nan 8.270 nan 0.000 0.512 143 S N 0.647 116.179 115.700 -0.280 0.000 2.420 143 S HA -0.262 4.249 4.470 0.069 0.000 0.237 143 S C 1.943 176.103 174.600 -0.734 0.000 1.023 143 S CA 1.040 58.811 58.200 -0.715 0.000 0.991 143 S CB -0.217 62.768 63.200 -0.358 0.000 0.792 143 S HN 0.429 nan 8.310 nan 0.000 0.488 144 R N 1.488 121.772 120.500 -0.360 0.000 2.120 144 R HA -0.097 4.284 4.340 0.069 0.000 0.234 144 R C 1.666 177.862 176.300 -0.172 0.000 1.123 144 R CA 1.715 57.675 56.100 -0.234 0.000 0.975 144 R CB -0.372 29.838 30.300 -0.150 0.000 0.866 144 R HN 0.543 nan 8.270 nan 0.000 0.446 145 E N -0.731 119.399 120.200 -0.116 0.000 2.515 145 E HA -0.100 4.291 4.350 0.069 0.000 0.201 145 E C -0.405 176.317 176.600 0.203 0.000 1.071 145 E CA 1.027 57.470 56.400 0.072 0.000 0.880 145 E CB 0.040 29.850 29.700 0.182 0.000 0.828 145 E HN 0.525 nan 8.360 nan 0.000 0.540 146 Y N -3.386 116.934 120.300 0.033 0.000 3.036 146 Y HA 0.404 4.994 4.550 0.068 0.000 0.302 146 Y C -1.072 174.858 175.900 0.050 0.000 1.671 146 Y CA -1.580 56.546 58.100 0.043 0.000 1.082 146 Y CB 0.725 39.218 38.460 0.054 0.000 1.632 146 Y HN -0.412 nan 8.280 nan 0.000 0.454 147 Q N 1.584 121.561 119.800 0.295 0.000 2.340 147 Q HA 0.588 4.969 4.340 0.069 0.000 0.259 147 Q C -1.851 174.282 176.000 0.221 0.000 0.964 147 Q CA -0.712 55.191 55.803 0.167 0.000 0.900 147 Q CB 2.327 31.152 28.738 0.146 0.000 1.228 147 Q HN 0.544 nan 8.270 nan 0.000 0.449 148 L N 2.836 124.122 121.223 0.105 0.000 2.431 148 L HA 0.379 4.760 4.340 0.069 0.000 0.266 148 L C -0.970 175.970 176.870 0.116 0.000 0.978 148 L CA -0.478 54.457 54.840 0.157 0.000 0.822 148 L CB 2.001 44.167 42.059 0.177 0.000 1.310 148 L HN 0.524 nan 8.230 nan 0.000 0.409 149 N N 3.876 122.649 118.700 0.121 0.000 2.359 149 N HA -0.060 4.722 4.740 0.069 0.000 0.261 149 N C 0.136 175.706 175.510 0.100 0.000 1.267 149 N CA 0.201 53.313 53.050 0.103 0.000 0.864 149 N CB 0.804 39.358 38.487 0.113 0.000 1.063 149 N HN 0.679 nan 8.380 nan 0.000 0.474 150 D N 1.431 121.875 120.400 0.073 0.000 2.133 150 D HA -0.125 4.556 4.640 0.069 0.000 0.195 150 D C 0.855 177.187 176.300 0.053 0.000 0.997 150 D CA 1.490 55.527 54.000 0.062 0.000 0.840 150 D CB 0.074 40.891 40.800 0.028 0.000 0.947 150 D HN 0.424 nan 8.370 nan 0.000 0.452 151 S N 0.383 116.095 115.700 0.020 0.000 2.607 151 S HA 0.109 4.621 4.470 0.069 0.000 0.224 151 S C 1.902 176.508 174.600 0.010 0.000 0.969 151 S CA 0.313 58.475 58.200 -0.063 0.000 0.927 151 S CB 0.265 63.367 63.200 -0.163 0.000 0.772 151 S HN 0.305 nan 8.310 nan 0.000 0.533 152 A N 2.038 124.894 122.820 0.059 0.000 1.892 152 A HA -0.062 4.300 4.320 0.069 0.000 0.218 152 A C 2.370 179.821 177.584 -0.222 0.000 1.188 152 A CA 1.789 53.813 52.037 -0.022 0.000 0.631 152 A CB -1.076 17.930 19.000 0.009 0.000 0.822 152 A HN 0.560 nan 8.150 nan 0.000 0.447 153 A N -1.711 121.037 122.820 -0.119 0.000 1.898 153 A HA -0.031 4.330 4.320 0.069 0.000 0.216 153 A C 2.090 179.605 177.584 -0.115 0.000 1.181 153 A CA 1.580 53.521 52.037 -0.161 0.000 0.620 153 A CB -0.837 18.285 19.000 0.202 0.000 0.819 153 A HN 0.727 nan 8.150 nan 0.000 0.442 154 Y N -0.437 119.752 120.300 -0.185 0.000 2.014 154 Y HA -0.353 4.238 4.550 0.068 0.000 0.270 154 Y C 2.268 178.003 175.900 -0.276 0.000 1.145 154 Y CA 2.393 60.342 58.100 -0.253 0.000 1.106 154 Y CB -0.767 37.443 38.460 -0.417 0.000 0.968 154 Y HN 0.370 nan 8.280 nan 0.000 0.484 155 Y N 0.073 120.351 120.300 -0.037 0.000 2.097 155 Y HA -0.267 4.321 4.550 0.063 0.000 0.282 155 Y C 2.509 178.194 175.900 -0.358 0.000 1.152 155 Y CA 1.810 59.802 58.100 -0.180 0.000 1.136 155 Y CB -1.165 37.253 38.460 -0.069 0.000 0.975 155 Y HN 0.158 nan 8.280 nan 0.000 0.498 156 L N 0.014 121.010 121.223 -0.378 0.000 2.353 156 L HA -0.218 4.163 4.340 0.069 0.000 0.220 156 L C 1.752 178.255 176.870 -0.610 0.000 1.133 156 L CA 0.890 55.276 54.840 -0.758 0.000 0.798 156 L CB -0.396 40.690 42.059 -1.621 0.000 0.922 156 L HN 0.299 nan 8.230 nan 0.000 0.445 157 N N -0.551 117.964 118.700 -0.309 0.000 2.415 157 N HA -0.072 4.710 4.740 0.069 0.000 0.176 157 N C 0.507 175.955 175.510 -0.103 0.000 1.042 157 N CA 0.762 53.802 53.050 -0.016 0.000 0.902 157 N CB 0.235 38.746 38.487 0.040 0.000 0.986 157 N HN 0.258 nan 8.380 nan 0.000 0.447 158 D N 0.189 120.455 120.400 -0.223 0.000 2.424 158 D HA 0.057 4.738 4.640 0.069 0.000 0.220 158 D C 1.634 177.836 176.300 -0.163 0.000 1.150 158 D CA -0.317 53.555 54.000 -0.212 0.000 0.831 158 D CB 0.238 40.834 40.800 -0.341 0.000 0.981 158 D HN -0.013 nan 8.370 nan 0.000 0.500 159 L N 1.211 122.348 121.223 -0.144 0.000 1.976 159 L HA -0.291 4.090 4.340 0.069 0.000 0.223 159 L C 1.096 177.899 176.870 -0.112 0.000 1.081 159 L CA 2.130 56.892 54.840 -0.130 0.000 0.784 159 L CB -0.640 41.357 42.059 -0.104 0.000 0.896 159 L HN -0.027 nan 8.230 nan 0.000 0.438 160 D N -1.299 119.057 120.400 -0.074 0.000 2.133 160 D HA -0.260 4.421 4.640 0.069 0.000 0.192 160 D C 2.284 178.539 176.300 -0.075 0.000 1.001 160 D CA 1.836 55.800 54.000 -0.059 0.000 0.844 160 D CB -0.204 40.576 40.800 -0.034 0.000 0.944 160 D HN 0.358 nan 8.370 nan 0.000 0.447 161 R N 0.486 120.932 120.500 -0.090 0.000 2.073 161 R HA -0.079 4.303 4.340 0.069 0.000 0.234 161 R C 2.205 178.376 176.300 -0.215 0.000 1.134 161 R CA 1.090 57.138 56.100 -0.087 0.000 0.952 161 R CB -0.284 29.979 30.300 -0.061 0.000 0.850 161 R HN 0.208 nan 8.270 nan 0.000 0.433 162 I N 0.727 121.060 120.570 -0.394 0.000 2.361 162 I HA -0.176 4.036 4.170 0.069 0.000 0.251 162 I C 1.843 177.649 176.117 -0.518 0.000 1.133 162 I CA 1.124 61.902 61.300 -0.870 0.000 1.413 162 I CB -0.230 37.441 38.000 -0.548 0.000 1.073 162 I HN 0.268 nan 8.210 nan 0.000 0.424 163 A N 0.099 122.804 122.820 -0.191 0.000 2.327 163 A HA 0.102 4.463 4.320 0.069 0.000 0.228 163 A C 0.566 178.153 177.584 0.005 0.000 1.275 163 A CA -0.047 51.963 52.037 -0.045 0.000 0.875 163 A CB -0.222 18.737 19.000 -0.068 0.000 0.925 163 A HN 0.223 nan 8.150 nan 0.000 0.493 164 Q N -0.195 119.623 119.800 0.031 0.000 2.256 164 Q HA 0.245 4.627 4.340 0.069 0.000 0.254 164 Q C -1.893 174.195 176.000 0.148 0.000 0.916 164 Q CA -2.143 53.706 55.803 0.076 0.000 0.932 164 Q CB 0.993 29.779 28.738 0.080 0.000 1.207 164 Q HN 0.089 nan 8.270 nan 0.000 0.426 165 P HA -0.234 nan 4.420 nan 0.000 0.216 165 P C 0.655 178.035 177.300 0.135 0.000 1.167 165 P CA 1.566 64.731 63.100 0.108 0.000 0.933 165 P CB 0.209 31.945 31.700 0.060 0.000 0.793 166 N N -1.552 117.212 118.700 0.107 0.000 2.482 166 N HA -0.108 4.673 4.740 0.069 0.000 0.220 166 N C -0.404 175.176 175.510 0.117 0.000 1.255 166 N CA -0.293 52.809 53.050 0.087 0.000 0.850 166 N CB -1.243 37.277 38.487 0.055 0.000 1.127 166 N HN 0.042 nan 8.380 nan 0.000 0.475 167 Y N 1.002 121.324 120.300 0.038 0.000 2.677 167 Y HA 0.189 4.745 4.550 0.011 0.000 0.335 167 Y C -0.414 175.481 175.900 -0.009 0.000 1.162 167 Y CA -0.392 57.719 58.100 0.019 0.000 1.483 167 Y CB 0.031 38.511 38.460 0.033 0.000 1.209 167 Y HN 0.094 nan 8.280 nan 0.000 0.528 168 I N 10.399 130.703 120.570 -0.443 0.000 2.437 168 I HA 0.250 4.462 4.170 0.069 0.000 0.279 168 I C -2.117 173.618 176.117 -0.637 0.000 1.028 168 I CA -2.236 58.765 61.300 -0.497 0.000 1.142 168 I CB 1.272 39.158 38.000 -0.190 0.000 1.266 168 I HN 0.533 nan 8.210 nan 0.000 0.461 169 P HA -0.042 nan 4.420 nan 0.000 0.264 169 P C 0.097 177.293 177.300 -0.173 0.000 1.179 169 P CA 0.194 62.998 63.100 -0.493 0.000 0.763 169 P CB 0.314 31.806 31.700 -0.347 0.000 0.806 170 T N -0.596 113.951 114.554 -0.012 0.000 2.847 170 T HA 0.107 4.498 4.350 0.069 0.000 0.279 170 T C 1.501 176.173 174.700 -0.048 0.000 0.984 170 T CA -0.560 61.541 62.100 0.000 0.000 0.988 170 T CB 0.650 69.557 68.868 0.066 0.000 1.040 170 T HN 0.335 nan 8.240 nan 0.000 0.528 171 Q N 0.115 119.892 119.800 -0.039 0.000 2.077 171 Q HA -0.246 4.135 4.340 0.069 0.000 0.206 171 Q C 2.269 178.192 176.000 -0.129 0.000 0.989 171 Q CA 2.257 58.014 55.803 -0.076 0.000 0.853 171 Q CB -0.507 28.231 28.738 -0.001 0.000 0.907 171 Q HN 0.883 nan 8.270 nan 0.000 0.418 172 Q N 1.098 120.861 119.800 -0.060 0.000 2.096 172 Q HA -0.170 4.211 4.340 0.069 0.000 0.204 172 Q C 1.499 177.415 176.000 -0.141 0.000 0.982 172 Q CA 1.767 57.513 55.803 -0.095 0.000 0.850 172 Q CB -0.133 28.601 28.738 -0.006 0.000 0.901 172 Q HN 0.278 nan 8.270 nan 0.000 0.422 173 D N -0.774 119.647 120.400 0.035 0.000 2.133 173 D HA -0.154 4.528 4.640 0.069 0.000 0.195 173 D C 1.836 178.147 176.300 0.019 0.000 0.997 173 D CA 1.683 55.793 54.000 0.184 0.000 0.840 173 D CB -0.104 40.884 40.800 0.314 0.000 0.947 173 D HN 0.234 nan 8.370 nan 0.000 0.452 174 V N 0.916 120.701 119.914 -0.214 0.000 2.515 174 V HA -0.162 4.000 4.120 0.069 0.000 0.250 174 V C 2.648 178.464 176.094 -0.462 0.000 1.058 174 V CA 0.851 62.841 62.300 -0.516 0.000 1.064 174 V CB -0.353 30.881 31.823 -0.982 0.000 0.675 174 V HN 0.174 nan 8.190 nan 0.000 0.461 175 L N -0.596 120.412 121.223 -0.358 0.000 2.056 175 L HA -0.088 4.293 4.340 0.069 0.000 0.207 175 L C 2.858 179.587 176.870 -0.233 0.000 1.078 175 L CA 1.195 55.868 54.840 -0.278 0.000 0.749 175 L CB -0.416 41.507 42.059 -0.228 0.000 0.901 175 L HN 0.198 nan 8.230 nan 0.000 0.433 176 R N 0.149 120.475 120.500 -0.291 0.000 2.148 176 R HA -0.044 4.337 4.340 0.069 0.000 0.227 176 R C 1.120 177.396 176.300 -0.040 0.000 1.103 176 R CA 0.838 56.742 56.100 -0.326 0.000 0.983 176 R CB -1.439 28.361 30.300 -0.833 0.000 0.874 176 R HN 0.496 nan 8.270 nan 0.000 0.451 177 T N 0.029 114.640 114.554 0.095 0.000 2.854 177 T HA 0.054 4.445 4.350 0.069 0.000 0.336 177 T C 0.288 175.048 174.700 0.101 0.000 1.095 177 T CA -0.371 61.830 62.100 0.168 0.000 1.118 177 T CB 0.730 69.676 68.868 0.129 0.000 1.025 177 T HN -0.003 nan 8.240 nan 0.000 0.549 178 R N 0.989 121.552 120.500 0.106 0.000 2.483 178 R HA 0.573 4.954 4.340 0.069 0.000 0.303 178 R C -1.847 174.491 176.300 0.063 0.000 0.987 178 R CA -0.950 55.195 56.100 0.075 0.000 0.881 178 R CB 0.890 31.238 30.300 0.080 0.000 1.177 178 R HN 0.649 nan 8.270 nan 0.000 0.451 179 V N 4.498 124.445 119.914 0.056 0.000 2.482 179 V HA 0.424 4.585 4.120 0.069 0.000 0.295 179 V C -0.139 175.980 176.094 0.041 0.000 1.026 179 V CA -1.105 61.223 62.300 0.046 0.000 0.856 179 V CB 1.645 33.497 31.823 0.049 0.000 1.001 179 V HN 0.698 nan 8.190 nan 0.000 0.424 180 K N 2.686 123.109 120.400 0.039 0.000 2.447 180 K HA 0.198 4.560 4.320 0.069 0.000 0.281 180 K C 0.049 176.672 176.600 0.039 0.000 1.031 180 K CA 0.110 56.421 56.287 0.041 0.000 1.019 180 K CB 0.440 32.965 32.500 0.041 0.000 0.918 180 K HN 0.774 nan 8.250 nan 0.000 0.476 181 T N 3.599 118.178 114.554 0.042 0.000 2.832 181 T HA 0.149 4.540 4.350 0.069 0.000 0.296 181 T C -0.540 174.191 174.700 0.051 0.000 0.968 181 T CA -0.391 61.734 62.100 0.041 0.000 1.107 181 T CB 0.855 69.744 68.868 0.036 0.000 0.916 181 T HN 0.690 nan 8.240 nan 0.000 0.517 182 T N 0.654 115.237 114.554 0.047 0.000 2.809 182 T HA 0.732 5.123 4.350 0.069 0.000 0.284 182 T C 0.559 175.292 174.700 0.056 0.000 0.992 182 T CA -0.220 61.912 62.100 0.054 0.000 0.957 182 T CB 1.439 70.332 68.868 0.042 0.000 0.942 182 T HN 1.006 nan 8.240 nan 0.000 0.439 183 G N 2.862 111.707 108.800 0.076 0.000 2.481 183 G HA2 -0.075 3.926 3.960 0.069 0.000 0.230 183 G HA3 -0.075 3.926 3.960 0.069 0.000 0.230 183 G C -0.935 174.012 174.900 0.078 0.000 1.210 183 G CA -0.386 44.760 45.100 0.077 0.000 0.936 183 G HN 1.014 nan 8.290 nan 0.000 0.583 184 I N 0.276 120.888 120.570 0.069 0.000 2.499 184 I HA 0.525 4.737 4.170 0.069 0.000 0.288 184 I C -0.272 175.882 176.117 0.061 0.000 1.048 184 I CA -0.989 60.357 61.300 0.077 0.000 1.062 184 I CB 2.157 40.227 38.000 0.116 0.000 1.238 184 I HN 0.383 nan 8.210 nan 0.000 0.426 185 V N 5.584 125.520 119.914 0.036 0.000 2.384 185 V HA 0.339 4.500 4.120 0.069 0.000 0.287 185 V C -0.094 175.952 176.094 -0.079 0.000 1.020 185 V CA -0.509 61.782 62.300 -0.014 0.000 0.850 185 V CB 1.745 33.557 31.823 -0.018 0.000 0.987 185 V HN 0.726 nan 8.190 nan 0.000 0.436 186 E N 2.861 122.961 120.200 -0.166 0.000 2.191 186 E HA 0.684 5.076 4.350 0.069 0.000 0.274 186 E C -1.120 175.274 176.600 -0.342 0.000 0.948 186 E CA -0.414 55.747 56.400 -0.399 0.000 0.802 186 E CB 1.765 31.152 29.700 -0.521 0.000 1.137 186 E HN 0.689 nan 8.360 nan 0.000 0.397 187 T N 3.113 117.474 114.554 -0.321 0.000 2.991 187 T HA 0.312 4.703 4.350 0.069 0.000 0.303 187 T C -1.297 173.392 174.700 -0.019 0.000 1.015 187 T CA -0.660 61.340 62.100 -0.166 0.000 1.007 187 T CB 0.775 69.621 68.868 -0.037 0.000 1.034 187 T HN 0.434 nan 8.240 nan 0.000 0.446 188 H N 2.259 121.317 119.070 -0.020 0.000 2.492 188 H HA 0.745 5.342 4.556 0.069 0.000 0.345 188 H C -0.626 174.788 175.328 0.143 0.000 1.136 188 H CA -1.027 55.015 56.048 -0.010 0.000 1.202 188 H CB 1.537 31.288 29.762 -0.019 0.000 1.524 188 H HN 0.639 nan 8.280 nan 0.000 0.506 189 F N -1.350 118.745 119.950 0.242 0.000 2.773 189 F HA 0.483 5.052 4.527 0.071 0.000 0.314 189 F C -1.432 174.522 175.800 0.255 0.000 1.160 189 F CA -0.967 57.141 58.000 0.180 0.000 0.920 189 F CB 0.961 40.002 39.000 0.068 0.000 1.323 189 F HN 0.299 nan 8.300 nan 0.000 0.457 190 T N 1.929 116.779 114.554 0.493 0.000 2.943 190 T HA 0.714 5.105 4.350 0.069 0.000 0.284 190 T C -1.885 173.129 174.700 0.524 0.000 1.015 190 T CA -0.318 61.995 62.100 0.355 0.000 1.042 190 T CB 1.363 70.347 68.868 0.194 0.000 1.055 190 T HN 0.690 nan 8.240 nan 0.000 0.500 191 F N 1.480 121.557 119.950 0.211 0.000 2.651 191 F HA 0.300 4.867 4.527 0.068 0.000 0.327 191 F C -0.263 175.615 175.800 0.130 0.000 1.133 191 F CA -0.896 57.188 58.000 0.139 0.000 1.076 191 F CB 1.049 40.112 39.000 0.106 0.000 1.315 191 F HN 0.611 nan 8.300 nan 0.000 0.499 192 K N 5.124 125.239 120.400 -0.475 0.000 3.078 192 K HA -0.274 4.087 4.320 0.069 0.000 0.261 192 K C -0.137 176.443 176.600 -0.033 0.000 0.947 192 K CA 1.332 57.455 56.287 -0.274 0.000 0.702 192 K CB -0.955 31.451 32.500 -0.157 0.000 1.318 192 K HN 0.896 nan 8.250 nan 0.000 0.473 193 D N -2.146 118.226 120.400 -0.046 0.000 2.653 193 D HA -0.202 4.479 4.640 0.069 0.000 0.184 193 D C -0.008 176.245 176.300 -0.079 0.000 0.993 193 D CA 1.557 55.523 54.000 -0.056 0.000 1.027 193 D CB -0.701 40.068 40.800 -0.053 0.000 1.089 193 D HN 0.392 nan 8.370 nan 0.000 0.447 194 L N 1.395 122.665 121.223 0.078 0.000 2.326 194 L HA 0.226 4.607 4.340 0.069 0.000 0.278 194 L C 0.789 177.697 176.870 0.064 0.000 1.092 194 L CA -0.386 54.484 54.840 0.050 0.000 0.810 194 L CB 0.850 42.992 42.059 0.140 0.000 1.153 194 L HN 0.005 nan 8.230 nan 0.000 0.439 195 H N 3.715 122.839 119.070 0.089 0.000 2.934 195 H HA 0.190 4.787 4.556 0.069 0.000 0.273 195 H C -0.576 174.730 175.328 -0.036 0.000 1.121 195 H CA -0.107 55.967 56.048 0.043 0.000 1.451 195 H CB 0.273 30.015 29.762 -0.034 0.000 1.469 195 H HN 0.248 nan 8.280 nan 0.000 0.476 196 F N 2.361 122.156 119.950 -0.258 0.000 2.396 196 F HA 0.241 4.810 4.527 0.070 0.000 0.343 196 F C 0.877 176.451 175.800 -0.378 0.000 1.104 196 F CA -0.276 57.451 58.000 -0.455 0.000 1.161 196 F CB 1.037 39.339 39.000 -1.164 0.000 1.146 196 F HN 0.207 nan 8.300 nan 0.000 0.522 197 K N 4.966 125.332 120.400 -0.057 0.000 2.626 197 K HA 0.281 4.643 4.320 0.069 0.000 0.223 197 K C -0.830 175.779 176.600 0.014 0.000 0.992 197 K CA -0.420 55.853 56.287 -0.023 0.000 1.024 197 K CB 1.588 34.072 32.500 -0.027 0.000 1.225 197 K HN 0.627 nan 8.250 nan 0.000 0.498 198 M N 3.540 123.127 119.600 -0.022 0.000 2.108 198 M HA 0.350 4.872 4.480 0.069 0.000 0.354 198 M C -1.407 174.805 176.300 -0.147 0.000 1.229 198 M CA -0.347 54.976 55.300 0.038 0.000 1.081 198 M CB 0.299 32.980 32.600 0.135 0.000 1.606 198 M HN 0.269 nan 8.290 nan 0.000 0.467 199 F N 3.475 123.428 119.950 0.005 0.000 2.404 199 F HA 0.327 4.895 4.527 0.070 0.000 0.354 199 F C -0.126 175.618 175.800 -0.094 0.000 1.122 199 F CA -0.647 57.329 58.000 -0.041 0.000 1.080 199 F CB 0.983 39.943 39.000 -0.068 0.000 1.131 199 F HN 0.490 nan 8.300 nan 0.000 0.471 200 D N 3.937 124.357 120.400 0.034 0.000 2.414 200 D HA 0.460 5.141 4.640 0.069 0.000 0.232 200 D C -0.982 175.298 176.300 -0.033 0.000 1.070 200 D CA -0.432 53.549 54.000 -0.031 0.000 0.839 200 D CB 1.288 42.067 40.800 -0.036 0.000 1.079 200 D HN 0.311 nan 8.370 nan 0.000 0.521 201 V N 1.228 121.080 119.914 -0.105 0.000 2.975 201 V HA 0.939 5.100 4.120 0.069 0.000 0.318 201 V C 0.831 176.930 176.094 0.008 0.000 1.077 201 V CA -0.830 61.427 62.300 -0.072 0.000 1.000 201 V CB 1.394 33.073 31.823 -0.240 0.000 1.066 201 V HN 0.521 nan 8.190 nan 0.000 0.452 202 G N 0.655 109.525 108.800 0.118 0.000 2.406 202 G HA2 0.484 4.485 3.960 0.069 0.000 0.251 202 G HA3 0.484 4.485 3.960 0.069 0.000 0.251 202 G C 0.318 175.397 174.900 0.298 0.000 1.271 202 G CA -0.034 45.159 45.100 0.156 0.000 0.859 202 G HN 1.574 nan 8.290 nan 0.000 0.540 203 G N 1.381 110.324 108.800 0.238 0.000 3.963 203 G HA2 0.529 4.531 3.960 0.069 0.000 0.315 203 G HA3 0.529 4.531 3.960 0.069 0.000 0.315 203 G C -0.087 174.936 174.900 0.205 0.000 1.254 203 G CA -0.300 45.010 45.100 0.350 0.000 1.395 203 G HN 0.580 nan 8.290 nan 0.000 0.538 204 Q N -0.158 119.728 119.800 0.143 0.000 2.456 204 Q HA 0.331 4.712 4.340 0.069 0.000 0.284 204 Q C 0.785 176.783 176.000 -0.003 0.000 1.061 204 Q CA -1.043 54.800 55.803 0.066 0.000 0.799 204 Q CB 2.367 31.145 28.738 0.066 0.000 1.445 204 Q HN 0.314 nan 8.270 nan 0.000 0.411 205 R N 0.020 120.514 120.500 -0.010 0.000 2.139 205 R HA -0.182 4.199 4.340 0.069 0.000 0.243 205 R C 1.956 178.225 176.300 -0.051 0.000 1.145 205 R CA 2.145 58.218 56.100 -0.044 0.000 0.976 205 R CB -0.142 30.148 30.300 -0.015 0.000 0.866 205 R HN 0.671 nan 8.270 nan 0.000 0.449 206 S N 0.006 115.696 115.700 -0.017 0.000 2.470 206 S HA 0.009 4.520 4.470 0.069 0.000 0.225 206 S C 1.423 176.019 174.600 -0.007 0.000 1.006 206 S CA 0.432 58.626 58.200 -0.009 0.000 0.934 206 S CB 0.245 63.453 63.200 0.012 0.000 0.778 206 S HN 0.201 nan 8.310 nan 0.000 0.517 207 E N 1.648 121.849 120.200 0.002 0.000 2.307 207 E HA 0.165 4.556 4.350 0.069 0.000 0.195 207 E C 1.705 178.278 176.600 -0.045 0.000 0.975 207 E CA 0.105 56.535 56.400 0.051 0.000 0.878 207 E CB -0.280 29.508 29.700 0.147 0.000 0.845 207 E HN 0.551 nan 8.360 nan 0.000 0.488 208 R N 1.171 121.490 120.500 -0.301 0.000 2.397 208 R HA -0.045 4.336 4.340 0.069 0.000 0.213 208 R C 1.777 177.639 176.300 -0.730 0.000 1.102 208 R CA 0.676 56.178 56.100 -0.997 0.000 1.040 208 R CB -0.041 29.716 30.300 -0.905 0.000 0.844 208 R HN 0.042 nan 8.270 nan 0.000 0.478 209 K N 0.310 120.540 120.400 -0.284 0.000 2.323 209 K HA 0.023 4.385 4.320 0.069 0.000 0.197 209 K C 1.120 177.693 176.600 -0.046 0.000 1.043 209 K CA 0.448 56.651 56.287 -0.140 0.000 0.997 209 K CB 0.357 32.817 32.500 -0.066 0.000 0.807 209 K HN 0.115 nan 8.250 nan 0.000 0.497 210 K N -0.135 120.300 120.400 0.059 0.000 2.551 210 K HA -0.062 4.299 4.320 0.069 0.000 0.192 210 K C 0.983 177.686 176.600 0.172 0.000 1.027 210 K CA 0.351 56.728 56.287 0.150 0.000 1.059 210 K CB 0.078 32.690 32.500 0.187 0.000 0.831 210 K HN 0.136 nan 8.250 nan 0.000 0.508 211 W N 0.855 122.017 121.300 -0.229 0.000 2.443 211 W HA 0.093 4.795 4.660 0.069 0.000 0.296 211 W C 1.609 177.577 176.519 -0.918 0.000 1.202 211 W CA -0.073 56.990 57.345 -0.471 0.000 1.312 211 W CB -0.616 28.679 29.460 -0.276 0.000 1.120 211 W HN -0.061 nan 8.180 nan 0.000 0.536 212 I N 0.199 120.556 120.570 -0.356 0.000 2.399 212 I HA -0.337 3.875 4.170 0.069 0.000 0.254 212 I C 2.011 177.860 176.117 -0.446 0.000 1.146 212 I CA 1.246 62.379 61.300 -0.279 0.000 1.412 212 I CB -0.677 37.211 38.000 -0.186 0.000 1.076 212 I HN 0.080 nan 8.210 nan 0.000 0.432 213 H N -0.402 118.535 119.070 -0.221 0.000 2.548 213 H HA 0.119 4.716 4.556 0.069 0.000 0.268 213 H C 1.150 176.301 175.328 -0.295 0.000 0.975 213 H CA 0.411 56.334 56.048 -0.209 0.000 1.195 213 H CB -0.034 29.645 29.762 -0.139 0.000 1.397 213 H HN 0.357 nan 8.280 nan 0.000 0.572 214 C N 0.972 120.048 119.300 -0.373 0.000 2.429 214 C HA 0.285 4.786 4.460 0.069 0.000 0.310 214 C C 1.386 176.148 174.990 -0.381 0.000 1.446 214 C CA -0.465 58.273 59.018 -0.466 0.000 1.747 214 C CB -2.054 25.341 27.740 -0.576 0.000 2.865 214 C HN 0.396 nan 8.230 nan 0.000 0.554 215 F N 0.067 119.913 119.950 -0.175 0.000 2.537 215 F HA 0.051 4.619 4.527 0.069 0.000 0.277 215 F C 2.205 177.945 175.800 -0.099 0.000 1.013 215 F CA -0.072 57.873 58.000 -0.091 0.000 1.332 215 F CB 0.171 39.018 39.000 -0.255 0.000 1.108 215 F HN 0.208 nan 8.300 nan 0.000 0.679 216 E N 0.740 120.904 120.200 -0.059 0.000 2.020 216 E HA -0.218 4.174 4.350 0.069 0.000 0.229 216 E C 1.104 177.761 176.600 0.094 0.000 1.022 216 E CA 1.088 57.464 56.400 -0.040 0.000 0.903 216 E CB -0.830 28.809 29.700 -0.101 0.000 0.812 216 E HN 0.261 nan 8.360 nan 0.000 0.529 217 G N 0.460 109.284 108.800 0.040 0.000 2.396 217 G HA2 0.352 4.353 3.960 0.069 0.000 0.292 217 G HA3 0.352 4.353 3.960 0.069 0.000 0.292 217 G C -0.910 174.025 174.900 0.059 0.000 1.106 217 G CA -0.247 44.884 45.100 0.053 0.000 1.055 217 G HN 0.070 nan 8.290 nan 0.000 0.424 218 V N 3.175 123.159 119.914 0.117 0.000 2.637 218 V HA 0.081 4.242 4.120 0.069 0.000 0.274 218 V C 1.070 177.235 176.094 0.118 0.000 1.004 218 V CA -0.482 61.894 62.300 0.127 0.000 0.894 218 V CB 1.012 32.975 31.823 0.232 0.000 1.046 218 V HN 0.782 nan 8.190 nan 0.000 0.467 219 T N 2.257 116.843 114.554 0.052 0.000 2.653 219 T HA 0.002 4.393 4.350 0.069 0.000 0.268 219 T C 0.681 175.402 174.700 0.036 0.000 1.035 219 T CA 2.032 64.144 62.100 0.020 0.000 1.154 219 T CB 0.125 68.957 68.868 -0.060 0.000 0.862 219 T HN 1.175 nan 8.240 nan 0.000 0.441 220 A N 0.158 122.995 122.820 0.028 0.000 2.597 220 A HA 0.677 5.038 4.320 0.069 0.000 0.292 220 A C -1.572 176.011 177.584 -0.002 0.000 1.057 220 A CA -1.090 50.963 52.037 0.026 0.000 0.674 220 A CB 0.959 19.970 19.000 0.019 0.000 1.278 220 A HN 0.470 nan 8.150 nan 0.000 0.416 221 I N -1.290 119.259 120.570 -0.036 0.000 2.730 221 I HA 0.764 4.975 4.170 0.069 0.000 0.298 221 I C -1.233 174.850 176.117 -0.056 0.000 1.089 221 I CA -1.028 60.229 61.300 -0.072 0.000 1.041 221 I CB 2.033 39.931 38.000 -0.169 0.000 1.235 221 I HN 0.510 nan 8.210 nan 0.000 0.423 222 I N 4.770 125.268 120.570 -0.120 0.000 2.330 222 I HA 0.310 4.521 4.170 0.069 0.000 0.289 222 I C -1.146 174.870 176.117 -0.167 0.000 1.001 222 I CA -0.401 60.749 61.300 -0.251 0.000 1.193 222 I CB 1.557 39.275 38.000 -0.470 0.000 1.345 222 I HN 0.490 nan 8.210 nan 0.000 0.461 223 F N 7.132 126.988 119.950 -0.157 0.000 2.361 223 F HA 0.391 4.959 4.527 0.070 0.000 0.364 223 F C 0.067 175.803 175.800 -0.107 0.000 1.120 223 F CA -0.554 57.416 58.000 -0.051 0.000 1.102 223 F CB 0.470 39.553 39.000 0.139 0.000 1.183 223 F HN 0.382 nan 8.300 nan 0.000 0.476 224 C N 5.813 124.883 119.300 -0.384 0.000 2.369 224 C HA 0.691 5.193 4.460 0.069 0.000 0.358 224 C C -0.042 174.836 174.990 -0.187 0.000 1.274 224 C CA -0.980 57.931 59.018 -0.178 0.000 1.935 224 C CB 0.313 27.976 27.740 -0.129 0.000 2.431 224 C HN 0.553 nan 8.230 nan 0.000 0.545 225 V N 3.049 122.904 119.914 -0.099 0.000 2.540 225 V HA 0.634 4.795 4.120 0.069 0.000 0.302 225 V C 0.337 176.392 176.094 -0.066 0.000 1.035 225 V CA -0.359 61.885 62.300 -0.094 0.000 0.873 225 V CB 1.764 33.369 31.823 -0.363 0.000 0.992 225 V HN 1.023 nan 8.190 nan 0.000 0.428 226 A N 4.956 127.773 122.820 -0.005 0.000 2.343 226 A HA 0.494 4.855 4.320 0.069 0.000 0.305 226 A C 1.079 178.673 177.584 0.016 0.000 1.308 226 A CA -0.267 51.778 52.037 0.013 0.000 0.949 226 A CB -0.040 18.981 19.000 0.034 0.000 1.148 226 A HN 0.938 nan 8.150 nan 0.000 0.545 227 L N 2.495 123.704 121.223 -0.023 0.000 2.043 227 L HA -0.223 4.159 4.340 0.069 0.000 0.212 227 L C 2.590 179.522 176.870 0.102 0.000 1.075 227 L CA 1.961 56.736 54.840 -0.107 0.000 0.752 227 L CB -0.303 41.583 42.059 -0.288 0.000 0.891 227 L HN 0.884 nan 8.230 nan 0.000 0.432 228 S N -1.998 113.827 115.700 0.208 0.000 2.805 228 S HA -0.085 4.427 4.470 0.069 0.000 0.230 228 S C 0.879 175.477 174.600 -0.003 0.000 0.968 228 S CA 0.491 58.828 58.200 0.229 0.000 0.976 228 S CB -0.332 62.965 63.200 0.160 0.000 0.787 228 S HN 0.329 nan 8.310 nan 0.000 0.533 229 D N 0.780 121.200 120.400 0.032 0.000 2.349 229 D HA 0.127 4.808 4.640 0.069 0.000 0.214 229 D C 1.279 177.561 176.300 -0.030 0.000 1.063 229 D CA 0.010 54.001 54.000 -0.015 0.000 0.847 229 D CB -0.203 40.628 40.800 0.052 0.000 0.933 229 D HN 0.726 nan 8.370 nan 0.000 0.513 230 Y N 0.932 121.291 120.300 0.098 0.000 2.256 230 Y HA -0.136 4.455 4.550 0.069 0.000 0.288 230 Y C 1.228 177.155 175.900 0.045 0.000 1.155 230 Y CA 1.378 59.514 58.100 0.060 0.000 1.203 230 Y CB -0.616 37.932 38.460 0.148 0.000 0.980 230 Y HN -0.106 nan 8.280 nan 0.000 0.530 231 D N 0.018 120.131 120.400 -0.479 0.000 2.440 231 D HA 0.152 4.833 4.640 0.069 0.000 0.216 231 D C -0.023 176.183 176.300 -0.157 0.000 1.150 231 D CA -0.050 53.805 54.000 -0.241 0.000 0.832 231 D CB -0.459 40.133 40.800 -0.346 0.000 0.992 231 D HN 0.435 nan 8.370 nan 0.000 0.502 232 L N 0.238 121.384 121.223 -0.128 0.000 2.304 232 L HA 0.605 4.986 4.340 0.069 0.000 0.268 232 L C 0.184 177.047 176.870 -0.011 0.000 1.010 232 L CA -1.471 53.327 54.840 -0.069 0.000 0.813 232 L CB 2.078 44.094 42.059 -0.071 0.000 1.315 232 L HN -0.155 nan 8.230 nan 0.000 0.445 233 V N -1.207 118.710 119.914 0.006 0.000 3.019 233 V HA 0.502 4.663 4.120 0.069 0.000 0.317 233 V C 0.087 176.203 176.094 0.036 0.000 1.094 233 V CA -1.130 61.187 62.300 0.029 0.000 1.000 233 V CB 1.631 33.471 31.823 0.030 0.000 1.060 233 V HN 0.523 nan 8.190 nan 0.000 0.443 234 L N 1.469 122.720 121.223 0.046 0.000 2.483 234 L HA 0.263 4.644 4.340 0.069 0.000 0.277 234 L C 1.666 178.564 176.870 0.046 0.000 1.248 234 L CA 0.621 55.491 54.840 0.050 0.000 0.825 234 L CB 0.489 42.579 42.059 0.052 0.000 1.096 234 L HN 0.971 nan 8.230 nan 0.000 0.512 235 A N 0.872 123.721 122.820 0.048 0.000 2.147 235 A HA 0.032 4.393 4.320 0.069 0.000 0.211 235 A C 1.664 179.274 177.584 0.044 0.000 1.160 235 A CA 0.299 52.365 52.037 0.048 0.000 0.781 235 A CB -0.116 18.914 19.000 0.051 0.000 0.842 235 A HN 0.872 nan 8.150 nan 0.000 0.475 236 E N -0.179 120.046 120.200 0.041 0.000 2.340 236 E HA 0.090 4.481 4.350 0.069 0.000 0.194 236 E C -0.271 176.348 176.600 0.031 0.000 0.996 236 E CA 0.474 56.894 56.400 0.034 0.000 0.869 236 E CB 0.462 30.181 29.700 0.031 0.000 0.835 236 E HN 0.383 nan 8.360 nan 0.000 0.493 237 D N -0.018 120.402 120.400 0.034 0.000 2.970 237 D HA 0.014 4.695 4.640 0.069 0.000 0.230 237 D C -0.068 176.252 176.300 0.033 0.000 1.276 237 D CA -0.331 53.687 54.000 0.030 0.000 0.910 237 D CB 1.279 42.097 40.800 0.029 0.000 1.590 237 D HN 0.075 nan 8.370 nan 0.000 0.551 238 E N 1.878 122.096 120.200 0.031 0.000 2.371 238 E HA 0.016 4.408 4.350 0.069 0.000 0.194 238 E C -0.037 176.580 176.600 0.028 0.000 1.012 238 E CA 0.497 56.917 56.400 0.033 0.000 0.860 238 E CB 0.306 30.026 29.700 0.033 0.000 0.811 238 E HN 0.291 nan 8.360 nan 0.000 0.502 239 E N 1.029 121.243 120.200 0.023 0.000 2.663 239 E HA 0.245 4.637 4.350 0.069 0.000 0.240 239 E C -0.408 176.201 176.600 0.016 0.000 1.227 239 E CA -0.098 56.312 56.400 0.017 0.000 1.528 239 E CB 0.508 30.215 29.700 0.012 0.000 1.472 239 E HN 0.237 nan 8.360 nan 0.000 0.433 240 M N 1.626 121.242 119.600 0.027 0.000 2.182 240 M HA 0.177 4.698 4.480 0.069 0.000 0.266 240 M C -0.804 175.532 176.300 0.060 0.000 0.989 240 M CA -0.774 54.549 55.300 0.038 0.000 1.003 240 M CB 1.951 34.578 32.600 0.046 0.000 1.812 240 M HN -0.007 nan 8.290 nan 0.000 0.472 241 N N 2.785 121.533 118.700 0.081 0.000 2.440 241 N HA 0.074 4.855 4.740 0.069 0.000 0.265 241 N C 1.100 176.683 175.510 0.122 0.000 1.239 241 N CA 0.588 53.710 53.050 0.120 0.000 0.909 241 N CB 0.895 39.530 38.487 0.248 0.000 1.066 241 N HN 0.527 nan 8.380 nan 0.000 0.474 242 R N 2.943 123.492 120.500 0.082 0.000 2.154 242 R HA -0.185 4.196 4.340 0.069 0.000 0.248 242 R C 1.430 177.798 176.300 0.113 0.000 1.155 242 R CA 1.354 57.506 56.100 0.086 0.000 0.979 242 R CB -0.136 30.199 30.300 0.057 0.000 0.869 242 R HN 0.699 nan 8.270 nan 0.000 0.452 243 M N -1.022 118.631 119.600 0.088 0.000 2.388 243 M HA -0.076 4.445 4.480 0.069 0.000 0.265 243 M C 1.810 178.112 176.300 0.004 0.000 1.088 243 M CA 1.056 56.404 55.300 0.080 0.000 1.134 243 M CB -0.135 32.479 32.600 0.022 0.000 1.384 243 M HN 0.209 nan 8.290 nan 0.000 0.447 244 H N -0.684 118.406 119.070 0.033 0.000 2.389 244 H HA -0.130 4.468 4.556 0.069 0.000 0.299 244 H C 1.864 177.228 175.328 0.060 0.000 1.081 244 H CA 1.522 57.577 56.048 0.012 0.000 1.345 244 H CB -0.060 29.694 29.762 -0.012 0.000 1.393 244 H HN 0.367 nan 8.280 nan 0.000 0.520 245 E N 0.890 121.204 120.200 0.189 0.000 2.058 245 E HA -0.124 4.268 4.350 0.069 0.000 0.194 245 E C 2.399 179.135 176.600 0.226 0.000 0.997 245 E CA 1.493 57.995 56.400 0.171 0.000 0.801 245 E CB -0.025 29.763 29.700 0.146 0.000 0.746 245 E HN 0.101 nan 8.360 nan 0.000 0.450 246 S N -0.355 115.513 115.700 0.279 0.000 2.368 246 S HA -0.138 4.373 4.470 0.069 0.000 0.225 246 S C 1.891 176.773 174.600 0.470 0.000 1.030 246 S CA 1.523 60.003 58.200 0.467 0.000 0.999 246 S CB -0.252 63.287 63.200 0.564 0.000 0.844 246 S HN 0.341 nan 8.310 nan 0.000 0.459 247 M N 0.818 120.521 119.600 0.171 0.000 2.229 247 M HA -0.098 4.424 4.480 0.069 0.000 0.264 247 M C 2.034 178.380 176.300 0.076 0.000 1.063 247 M CA 1.261 56.505 55.300 -0.094 0.000 1.114 247 M CB -0.392 31.995 32.600 -0.355 0.000 1.387 247 M HN 0.184 nan 8.290 nan 0.000 0.420 248 K N 0.522 120.995 120.400 0.121 0.000 2.057 248 K HA -0.046 4.315 4.320 0.069 0.000 0.206 248 K C 1.933 178.618 176.600 0.142 0.000 1.050 248 K CA 1.057 57.409 56.287 0.109 0.000 0.935 248 K CB -0.161 32.401 32.500 0.104 0.000 0.715 248 K HN 0.308 nan 8.250 nan 0.000 0.439 249 L N -0.015 121.354 121.223 0.243 0.000 2.005 249 L HA -0.177 4.205 4.340 0.069 0.000 0.207 249 L C 2.423 179.451 176.870 0.263 0.000 1.072 249 L CA 1.103 56.145 54.840 0.336 0.000 0.744 249 L CB -0.421 41.984 42.059 0.576 0.000 0.895 249 L HN 0.112 nan 8.230 nan 0.000 0.433 250 F N 1.566 121.458 119.950 -0.097 0.000 2.069 250 F HA -0.310 4.258 4.527 0.069 0.000 0.298 250 F C 2.255 177.938 175.800 -0.196 0.000 1.113 250 F CA 2.135 59.795 58.000 -0.568 0.000 1.214 250 F CB -0.440 38.239 39.000 -0.534 0.000 0.978 250 F HN 0.149 nan 8.300 nan 0.000 0.474 251 D N -0.676 119.660 120.400 -0.107 0.000 2.158 251 D HA -0.228 4.453 4.640 0.069 0.000 0.197 251 D C 2.415 178.621 176.300 -0.157 0.000 0.995 251 D CA 1.625 55.521 54.000 -0.173 0.000 0.846 251 D CB -0.413 40.364 40.800 -0.039 0.000 0.941 251 D HN 0.318 nan 8.370 nan 0.000 0.456 252 S N -1.138 114.531 115.700 -0.051 0.000 2.368 252 S HA -0.065 4.447 4.470 0.069 0.000 0.224 252 S C 1.968 176.590 174.600 0.036 0.000 1.029 252 S CA 0.707 58.913 58.200 0.011 0.000 0.988 252 S CB -0.200 63.047 63.200 0.079 0.000 0.838 252 S HN 0.228 nan 8.310 nan 0.000 0.462 253 I N 1.377 121.974 120.570 0.047 0.000 2.277 253 I HA -0.065 4.146 4.170 0.069 0.000 0.243 253 I C 2.834 178.938 176.117 -0.022 0.000 1.094 253 I CA 0.736 62.121 61.300 0.142 0.000 1.393 253 I CB -1.836 36.303 38.000 0.232 0.000 1.078 253 I HN 0.495 nan 8.210 nan 0.000 0.417 254 C N 2.196 121.247 119.300 -0.415 0.000 2.403 254 C HA -0.180 4.322 4.460 0.069 0.000 0.277 254 C C 2.234 177.113 174.990 -0.185 0.000 1.248 254 C CA 1.368 60.088 59.018 -0.497 0.000 1.762 254 C CB -1.167 25.913 27.740 -1.100 0.000 2.014 254 C HN 0.505 nan 8.230 nan 0.000 0.486 255 N N 0.576 119.194 118.700 -0.137 0.000 2.205 255 N HA 0.060 4.842 4.740 0.069 0.000 0.201 255 N C -0.037 175.438 175.510 -0.058 0.000 1.128 255 N CA 0.037 53.037 53.050 -0.083 0.000 0.867 255 N CB -0.571 37.856 38.487 -0.099 0.000 0.996 255 N HN 0.608 nan 8.380 nan 0.000 0.503 256 N N 2.202 120.899 118.700 -0.005 0.000 2.411 256 N HA -0.036 4.745 4.740 0.069 0.000 0.261 256 N C 0.879 176.235 175.510 -0.257 0.000 1.248 256 N CA 0.377 53.369 53.050 -0.098 0.000 0.885 256 N CB 0.813 39.275 38.487 -0.041 0.000 1.062 256 N HN 0.058 nan 8.380 nan 0.000 0.471 257 K N 2.924 123.123 120.400 -0.334 0.000 2.211 257 K HA -0.155 4.206 4.320 0.069 0.000 0.204 257 K C 1.006 177.250 176.600 -0.592 0.000 1.047 257 K CA 1.309 57.335 56.287 -0.435 0.000 0.935 257 K CB -0.022 32.187 32.500 -0.484 0.000 0.728 257 K HN 0.644 nan 8.250 nan 0.000 0.452 258 W N -0.192 120.691 121.300 -0.694 0.000 2.747 258 W HA -0.089 4.613 4.660 0.069 0.000 0.244 258 W C 0.196 176.247 176.519 -0.781 0.000 1.270 258 W CA 0.157 57.031 57.345 -0.784 0.000 1.333 258 W CB -0.007 28.858 29.460 -0.992 0.000 1.139 258 W HN -0.020 nan 8.180 nan 0.000 0.662 259 F N -1.847 118.117 119.950 0.022 0.000 2.810 259 F HA 0.238 4.807 4.527 0.069 0.000 0.353 259 F C 1.436 177.228 175.800 -0.014 0.000 1.227 259 F CA -0.841 57.172 58.000 0.021 0.000 1.210 259 F CB -0.862 38.142 39.000 0.007 0.000 1.039 259 F HN -0.365 nan 8.300 nan 0.000 0.509 260 T N -0.545 114.023 114.554 0.023 0.000 2.881 260 T HA -0.140 4.251 4.350 0.069 0.000 0.270 260 T C 1.102 175.827 174.700 0.042 0.000 1.068 260 T CA 1.845 63.945 62.100 0.000 0.000 1.131 260 T CB -0.050 68.778 68.868 -0.068 0.000 0.871 260 T HN 0.234 nan 8.240 nan 0.000 0.479 261 D N 0.250 120.693 120.400 0.071 0.000 2.469 261 D HA 0.117 4.798 4.640 0.069 0.000 0.213 261 D C 0.011 176.380 176.300 0.115 0.000 1.135 261 D CA 0.126 54.173 54.000 0.078 0.000 0.834 261 D CB 0.577 41.410 40.800 0.054 0.000 1.009 261 D HN 0.213 nan 8.370 nan 0.000 0.507 262 T N 1.207 115.865 114.554 0.174 0.000 2.749 262 T HA 0.210 4.602 4.350 0.069 0.000 0.295 262 T C 0.490 175.277 174.700 0.145 0.000 0.936 262 T CA -0.142 62.070 62.100 0.186 0.000 1.060 262 T CB 1.272 70.334 68.868 0.325 0.000 0.904 262 T HN -0.191 nan 8.240 nan 0.000 0.500 263 S N 3.788 119.565 115.700 0.129 0.000 2.549 263 S HA 0.169 4.680 4.470 0.069 0.000 0.286 263 S C 0.289 174.981 174.600 0.153 0.000 1.314 263 S CA -0.463 57.848 58.200 0.185 0.000 1.062 263 S CB 0.048 63.357 63.200 0.180 0.000 0.865 263 S HN 0.429 nan 8.310 nan 0.000 0.498 264 I N 4.545 125.227 120.570 0.185 0.000 2.328 264 I HA 0.377 4.588 4.170 0.069 0.000 0.287 264 I C -0.112 176.150 176.117 0.241 0.000 1.012 264 I CA -0.363 61.025 61.300 0.148 0.000 1.195 264 I CB 0.614 38.673 38.000 0.097 0.000 1.350 264 I HN 0.506 nan 8.210 nan 0.000 0.464 265 I N 6.692 127.381 120.570 0.199 0.000 2.377 265 I HA 0.305 4.516 4.170 0.069 0.000 0.293 265 I C -0.465 175.743 176.117 0.152 0.000 0.987 265 I CA -0.862 60.567 61.300 0.215 0.000 1.185 265 I CB 2.058 40.117 38.000 0.098 0.000 1.341 265 I HN 0.270 nan 8.210 nan 0.000 0.455 266 L N 7.520 128.863 121.223 0.201 0.000 2.280 266 L HA 0.519 4.900 4.340 0.069 0.000 0.287 266 L C -1.287 175.743 176.870 0.266 0.000 1.023 266 L CA -0.036 54.853 54.840 0.082 0.000 0.819 266 L CB 0.604 42.570 42.059 -0.155 0.000 1.212 266 L HN 0.225 nan 8.230 nan 0.000 0.420 267 F N 6.008 125.908 119.950 -0.083 0.000 2.361 267 F HA 0.389 4.957 4.527 0.068 0.000 0.364 267 F C 0.054 175.699 175.800 -0.258 0.000 1.120 267 F CA -1.009 56.924 58.000 -0.110 0.000 1.102 267 F CB 1.134 40.107 39.000 -0.046 0.000 1.183 267 F HN 0.263 nan 8.300 nan 0.000 0.476 268 L N 4.527 125.580 121.223 -0.285 0.000 2.389 268 L HA 0.197 4.579 4.340 0.069 0.000 0.265 268 L C 0.499 177.260 176.870 -0.182 0.000 1.167 268 L CA -0.405 54.181 54.840 -0.423 0.000 1.045 268 L CB -0.370 41.145 42.059 -0.908 0.000 1.351 268 L HN 0.484 nan 8.230 nan 0.000 0.419 269 N N 2.339 120.998 118.700 -0.068 0.000 2.288 269 N HA 0.039 4.821 4.740 0.069 0.000 0.237 269 N C 0.353 175.886 175.510 0.040 0.000 1.311 269 N CA 0.116 53.169 53.050 0.006 0.000 0.909 269 N CB 0.436 38.940 38.487 0.027 0.000 1.167 269 N HN 0.317 nan 8.380 nan 0.000 0.476 270 K N -1.230 119.206 120.400 0.060 0.000 3.069 270 K HA -0.265 4.097 4.320 0.069 0.000 0.267 270 K C 0.655 177.361 176.600 0.177 0.000 1.082 270 K CA 0.998 57.340 56.287 0.092 0.000 0.782 270 K CB -1.099 31.451 32.500 0.083 0.000 1.230 270 K HN 0.702 nan 8.250 nan 0.000 0.488 271 K N 0.382 120.913 120.400 0.217 0.000 2.209 271 K HA -0.187 4.174 4.320 0.069 0.000 0.204 271 K C 1.375 178.095 176.600 0.199 0.000 1.048 271 K CA 1.884 58.397 56.287 0.377 0.000 0.940 271 K CB -0.048 32.744 32.500 0.487 0.000 0.729 271 K HN 0.374 nan 8.250 nan 0.000 0.451 272 D N 1.960 122.414 120.400 0.090 0.000 2.144 272 D HA -0.189 4.492 4.640 0.069 0.000 0.200 272 D C 2.050 178.355 176.300 0.008 0.000 0.978 272 D CA 0.935 54.930 54.000 -0.009 0.000 0.833 272 D CB -0.365 40.435 40.800 -0.000 0.000 0.961 272 D HN 0.342 nan 8.370 nan 0.000 0.470 273 L N -0.967 120.307 121.223 0.084 0.000 2.240 273 L HA 0.004 4.385 4.340 0.069 0.000 0.211 273 L C 2.452 179.418 176.870 0.161 0.000 1.106 273 L CA 0.299 55.195 54.840 0.094 0.000 0.793 273 L CB -0.397 41.721 42.059 0.098 0.000 0.927 273 L HN -0.083 nan 8.230 nan 0.000 0.446 274 F N 1.439 121.436 119.950 0.077 0.000 2.146 274 F HA -0.211 4.357 4.527 0.068 0.000 0.298 274 F C 2.470 178.331 175.800 0.102 0.000 1.096 274 F CA 1.748 59.858 58.000 0.185 0.000 1.275 274 F CB -0.133 39.050 39.000 0.306 0.000 1.008 274 F HN 0.076 nan 8.300 nan 0.000 0.480 275 E N -0.033 120.058 120.200 -0.182 0.000 2.265 275 E HA -0.215 4.176 4.350 0.069 0.000 0.196 275 E C 1.626 178.060 176.600 -0.276 0.000 0.996 275 E CA 1.519 57.594 56.400 -0.541 0.000 0.832 275 E CB -0.136 29.022 29.700 -0.904 0.000 0.756 275 E HN 0.611 nan 8.360 nan 0.000 0.491 276 E N -0.535 119.577 120.200 -0.148 0.000 2.452 276 E HA 0.002 4.393 4.350 0.069 0.000 0.197 276 E C 1.554 178.116 176.600 -0.063 0.000 1.022 276 E CA 0.114 56.461 56.400 -0.089 0.000 0.890 276 E CB 0.340 30.014 29.700 -0.043 0.000 0.918 276 E HN 0.043 nan 8.360 nan 0.000 0.496 277 K N 0.742 121.110 120.400 -0.052 0.000 2.335 277 K HA 0.139 4.501 4.320 0.069 0.000 0.195 277 K C 1.736 178.362 176.600 0.042 0.000 1.058 277 K CA 0.096 56.392 56.287 0.016 0.000 0.988 277 K CB 0.458 33.012 32.500 0.089 0.000 0.880 277 K HN 0.017 nan 8.250 nan 0.000 0.513 278 I N 1.349 121.849 120.570 -0.116 0.000 2.493 278 I HA -0.200 4.012 4.170 0.069 0.000 0.254 278 I C 1.588 177.660 176.117 -0.076 0.000 1.160 278 I CA 1.007 62.211 61.300 -0.159 0.000 1.445 278 I CB -0.099 37.672 38.000 -0.382 0.000 1.086 278 I HN 0.063 nan 8.210 nan 0.000 0.433 279 K N 1.739 122.095 120.400 -0.074 0.000 2.280 279 K HA -0.121 4.240 4.320 0.069 0.000 0.202 279 K C 0.861 177.449 176.600 -0.020 0.000 1.047 279 K CA 0.973 57.233 56.287 -0.045 0.000 0.942 279 K CB -0.009 32.462 32.500 -0.048 0.000 0.739 279 K HN 0.448 nan 8.250 nan 0.000 0.457 280 K N -0.492 119.904 120.400 -0.006 0.000 3.012 280 K HA 0.257 4.618 4.320 0.069 0.000 0.207 280 K C -0.684 175.936 176.600 0.035 0.000 1.130 280 K CA -0.321 55.969 56.287 0.005 0.000 1.021 280 K CB 1.165 33.656 32.500 -0.014 0.000 0.736 280 K HN -0.143 nan 8.250 nan 0.000 0.448 281 S N 1.421 117.164 115.700 0.071 0.000 2.579 281 S HA 0.399 4.910 4.470 0.069 0.000 0.290 281 S C -3.096 171.594 174.600 0.151 0.000 1.123 281 S CA -0.746 57.539 58.200 0.143 0.000 0.894 281 S CB 1.662 64.995 63.200 0.223 0.000 1.095 281 S HN 0.116 nan 8.310 nan 0.000 0.450 282 P HA 0.363 nan 4.420 nan 0.000 0.296 282 P C 0.499 177.851 177.300 0.087 0.000 1.306 282 P CA -0.676 62.483 63.100 0.098 0.000 0.818 282 P CB 0.894 32.655 31.700 0.101 0.000 0.969 283 L N 3.359 124.537 121.223 -0.076 0.000 2.549 283 L HA -0.116 4.266 4.340 0.069 0.000 0.230 283 L C 1.721 178.660 176.870 0.116 0.000 1.162 283 L CA 2.146 56.878 54.840 -0.180 0.000 0.834 283 L CB -1.417 40.403 42.059 -0.397 0.000 0.947 283 L HN 0.415 nan 8.230 nan 0.000 0.452 284 T N -3.842 110.821 114.554 0.181 0.000 2.962 284 T HA -0.131 4.260 4.350 0.069 0.000 0.270 284 T C 1.900 176.704 174.700 0.172 0.000 1.088 284 T CA 1.308 63.531 62.100 0.206 0.000 1.127 284 T CB -0.663 68.300 68.868 0.158 0.000 0.883 284 T HN 0.426 nan 8.240 nan 0.000 0.493 285 I N 0.423 121.098 120.570 0.175 0.000 2.454 285 I HA -0.096 4.115 4.170 0.069 0.000 0.254 285 I C 2.846 179.047 176.117 0.139 0.000 1.156 285 I CA 0.816 62.211 61.300 0.159 0.000 1.433 285 I CB -0.498 37.620 38.000 0.198 0.000 1.082 285 I HN 0.480 nan 8.210 nan 0.000 0.432 286 C N -0.190 119.186 119.300 0.127 0.000 2.543 286 C HA 0.061 4.562 4.460 0.069 0.000 0.289 286 C C 0.774 175.682 174.990 -0.137 0.000 1.368 286 C CA -0.124 58.861 59.018 -0.055 0.000 1.778 286 C CB -0.290 27.301 27.740 -0.249 0.000 2.155 286 C HN 0.306 nan 8.230 nan 0.000 0.529 287 Y N 1.432 121.888 120.300 0.260 0.000 2.478 287 Y HA 0.385 4.976 4.550 0.069 0.000 0.329 287 Y C -1.864 174.171 175.900 0.226 0.000 0.967 287 Y CA -2.432 55.834 58.100 0.276 0.000 1.255 287 Y CB 0.491 39.156 38.460 0.341 0.000 1.103 287 Y HN 0.223 nan 8.280 nan 0.000 0.497 288 P HA -0.160 nan 4.420 nan 0.000 0.221 288 P C 1.343 178.755 177.300 0.186 0.000 1.150 288 P CA 1.282 64.501 63.100 0.197 0.000 0.800 288 P CB 0.444 32.228 31.700 0.140 0.000 0.787 289 E N -0.692 119.650 120.200 0.236 0.000 2.274 289 E HA -0.185 4.206 4.350 0.069 0.000 0.194 289 E C 0.351 177.025 176.600 0.124 0.000 0.996 289 E CA 0.220 56.726 56.400 0.177 0.000 0.840 289 E CB -1.253 28.572 29.700 0.209 0.000 0.772 289 E HN 0.237 nan 8.360 nan 0.000 0.491 290 Y N 2.048 122.358 120.300 0.016 0.000 2.849 290 Y HA 0.058 4.650 4.550 0.069 0.000 0.362 290 Y C 1.110 176.908 175.900 -0.169 0.000 1.320 290 Y CA 0.194 58.136 58.100 -0.263 0.000 1.678 290 Y CB 0.280 38.568 38.460 -0.288 0.000 1.220 290 Y HN 0.106 nan 8.280 nan 0.000 0.518 291 A N 4.823 127.212 122.820 -0.719 0.000 2.303 291 A HA 0.335 4.697 4.320 0.069 0.000 0.217 291 A C 1.449 178.624 177.584 -0.682 0.000 1.205 291 A CA 0.414 52.141 52.037 -0.516 0.000 0.875 291 A CB -0.555 18.282 19.000 -0.272 0.000 0.910 291 A HN 0.855 nan 8.150 nan 0.000 0.501 292 G N 0.235 108.267 108.800 -1.280 0.000 2.570 292 G HA2 0.384 4.385 3.960 0.069 0.000 0.276 292 G HA3 0.384 4.385 3.960 0.069 0.000 0.276 292 G C 0.502 175.087 174.900 -0.524 0.000 1.346 292 G CA 0.428 45.026 45.100 -0.838 0.000 1.034 292 G HN 0.678 nan 8.290 nan 0.000 0.512 293 S N -0.993 114.628 115.700 -0.132 0.000 2.645 293 S HA 0.212 4.723 4.470 0.069 0.000 0.266 293 S C 0.326 175.010 174.600 0.139 0.000 1.258 293 S CA -0.806 57.394 58.200 0.000 0.000 0.990 293 S CB 1.160 64.359 63.200 -0.002 0.000 0.967 293 S HN 0.423 nan 8.310 nan 0.000 0.556 294 N N 2.246 120.991 118.700 0.074 0.000 3.259 294 N HA 0.157 4.939 4.740 0.069 0.000 0.308 294 N C -0.456 175.058 175.510 0.007 0.000 1.334 294 N CA 0.058 53.136 53.050 0.047 0.000 1.202 294 N CB -0.084 38.413 38.487 0.015 0.000 1.485 294 N HN 0.799 nan 8.380 nan 0.000 0.549 295 T N -2.402 112.168 114.554 0.027 0.000 2.794 295 T HA 0.108 4.499 4.350 0.069 0.000 0.280 295 T C 1.174 175.880 174.700 0.010 0.000 0.987 295 T CA -0.784 61.327 62.100 0.018 0.000 0.993 295 T CB 1.453 70.335 68.868 0.023 0.000 0.939 295 T HN 0.246 nan 8.240 nan 0.000 0.449 296 Y N 2.754 122.982 120.300 -0.120 0.000 2.298 296 Y HA -0.184 4.408 4.550 0.070 0.000 0.287 296 Y C 1.683 177.596 175.900 0.022 0.000 1.164 296 Y CA 1.791 59.811 58.100 -0.133 0.000 1.229 296 Y CB -0.363 38.027 38.460 -0.117 0.000 0.977 296 Y HN 0.755 nan 8.280 nan 0.000 0.538 297 E N 0.049 120.116 120.200 -0.221 0.000 2.122 297 E HA -0.072 4.320 4.350 0.069 0.000 0.190 297 E C 2.119 178.629 176.600 -0.150 0.000 0.977 297 E CA 1.230 57.443 56.400 -0.311 0.000 0.820 297 E CB -0.273 29.318 29.700 -0.183 0.000 0.770 297 E HN 0.641 nan 8.360 nan 0.000 0.462 298 E N 0.380 120.565 120.200 -0.025 0.000 2.051 298 E HA -0.064 4.328 4.350 0.069 0.000 0.189 298 E C 2.015 178.686 176.600 0.118 0.000 0.979 298 E CA 0.784 57.228 56.400 0.074 0.000 0.803 298 E CB -0.065 29.714 29.700 0.132 0.000 0.761 298 E HN 0.234 nan 8.360 nan 0.000 0.451 299 A N 1.295 124.158 122.820 0.072 0.000 1.883 299 A HA -0.169 4.192 4.320 0.069 0.000 0.217 299 A C 2.367 180.048 177.584 0.162 0.000 1.186 299 A CA 1.915 53.938 52.037 -0.024 0.000 0.624 299 A CB -0.797 18.225 19.000 0.036 0.000 0.822 299 A HN 0.377 nan 8.150 nan 0.000 0.444 300 A N -0.533 122.422 122.820 0.224 0.000 1.972 300 A HA 0.247 4.609 4.320 0.069 0.000 0.219 300 A C 2.079 179.754 177.584 0.152 0.000 1.169 300 A CA 1.688 53.818 52.037 0.155 0.000 0.635 300 A CB -0.666 18.241 19.000 -0.154 0.000 0.810 300 A HN 1.163 nan 8.150 nan 0.000 0.446 301 A N -2.901 119.964 122.820 0.075 0.000 2.411 301 A HA 0.423 4.784 4.320 0.069 0.000 0.251 301 A C 1.170 178.855 177.584 0.167 0.000 1.317 301 A CA 0.476 52.574 52.037 0.102 0.000 0.904 301 A CB -0.434 18.588 19.000 0.037 0.000 0.993 301 A HN 0.633 nan 8.150 nan 0.000 0.504 302 Y N -0.966 119.335 120.300 0.003 0.000 2.736 302 Y HA 0.236 4.827 4.550 0.069 0.000 0.272 302 Y C 1.616 177.447 175.900 -0.116 0.000 1.118 302 Y CA 0.513 58.578 58.100 -0.059 0.000 1.248 302 Y CB 0.184 38.562 38.460 -0.136 0.000 1.437 302 Y HN 0.191 nan 8.280 nan 0.000 0.481 303 I N 0.835 121.436 120.570 0.052 0.000 2.264 303 I HA -0.343 3.869 4.170 0.069 0.000 0.248 303 I C 2.435 178.617 176.117 0.108 0.000 1.111 303 I CA 1.970 63.310 61.300 0.067 0.000 1.382 303 I CB -0.394 37.675 38.000 0.114 0.000 1.060 303 I HN 0.387 nan 8.210 nan 0.000 0.418 304 Q N 0.624 120.475 119.800 0.085 0.000 1.967 304 Q HA -0.242 4.139 4.340 0.069 0.000 0.202 304 Q C 2.593 178.598 176.000 0.009 0.000 0.985 304 Q CA 2.584 58.415 55.803 0.046 0.000 0.839 304 Q CB -0.175 28.651 28.738 0.146 0.000 0.906 304 Q HN 0.548 nan 8.270 nan 0.000 0.423 305 C N 1.141 120.416 119.300 -0.042 0.000 2.403 305 C HA -0.149 4.353 4.460 0.069 0.000 0.277 305 C C 2.759 177.651 174.990 -0.164 0.000 1.248 305 C CA 0.729 59.689 59.018 -0.096 0.000 1.762 305 C CB -0.966 26.703 27.740 -0.118 0.000 2.014 305 C HN 0.612 nan 8.230 nan 0.000 0.486 306 Q N -0.270 119.355 119.800 -0.291 0.000 2.061 306 Q HA -0.170 4.211 4.340 0.069 0.000 0.204 306 Q C 2.006 177.881 176.000 -0.209 0.000 0.984 306 Q CA 1.819 57.404 55.803 -0.364 0.000 0.846 306 Q CB -0.630 27.785 28.738 -0.538 0.000 0.902 306 Q HN 0.731 nan 8.270 nan 0.000 0.421 307 F N 1.347 121.191 119.950 -0.177 0.000 2.113 307 F HA -0.150 4.419 4.527 0.069 0.000 0.297 307 F C 2.285 178.079 175.800 -0.009 0.000 1.103 307 F CA 1.344 59.242 58.000 -0.168 0.000 1.248 307 F CB -0.087 38.656 39.000 -0.430 0.000 0.999 307 F HN 0.179 nan 8.300 nan 0.000 0.475 308 E N -0.339 119.944 120.200 0.138 0.000 2.268 308 E HA -0.175 4.216 4.350 0.069 0.000 0.195 308 E C 1.296 177.947 176.600 0.085 0.000 0.995 308 E CA 1.089 57.571 56.400 0.136 0.000 0.836 308 E CB -0.229 29.496 29.700 0.043 0.000 0.763 308 E HN 0.389 nan 8.360 nan 0.000 0.491 309 D N 0.712 121.128 120.400 0.026 0.000 2.312 309 D HA -0.064 4.617 4.640 0.069 0.000 0.211 309 D C 1.727 178.028 176.300 0.000 0.000 0.964 309 D CA 0.608 54.602 54.000 -0.010 0.000 0.877 309 D CB 0.092 40.859 40.800 -0.055 0.000 0.924 309 D HN 0.257 nan 8.370 nan 0.000 0.515 310 L N 0.143 121.389 121.223 0.039 0.000 2.395 310 L HA -0.015 4.366 4.340 0.069 0.000 0.218 310 L C 0.900 177.755 176.870 -0.024 0.000 1.130 310 L CA -0.096 54.754 54.840 0.016 0.000 0.826 310 L CB -0.671 41.425 42.059 0.062 0.000 0.941 310 L HN -0.127 nan 8.230 nan 0.000 0.451 311 N N 2.118 120.820 118.700 0.004 0.000 2.423 311 N HA 0.006 4.787 4.740 0.069 0.000 0.275 311 N C -0.170 175.310 175.510 -0.050 0.000 1.283 311 N CA 0.402 53.425 53.050 -0.045 0.000 0.932 311 N CB 0.412 38.897 38.487 -0.003 0.000 1.185 311 N HN 0.140 nan 8.380 nan 0.000 0.483 312 K N 2.452 122.811 120.400 -0.068 0.000 2.209 312 K HA 0.378 4.739 4.320 0.069 0.000 0.238 312 K C 0.363 176.929 176.600 -0.056 0.000 1.028 312 K CA -0.816 55.437 56.287 -0.057 0.000 0.935 312 K CB 0.736 33.200 32.500 -0.061 0.000 1.162 312 K HN 0.502 nan 8.250 nan 0.000 0.485 313 R N -0.082 120.388 120.500 -0.050 0.000 3.953 313 R HA -0.266 4.116 4.340 0.069 0.000 0.340 313 R C 1.100 177.376 176.300 -0.039 0.000 1.195 313 R CA 1.223 57.296 56.100 -0.045 0.000 0.929 313 R CB -1.565 28.708 30.300 -0.046 0.000 1.402 313 R HN 0.668 nan 8.270 nan 0.000 0.540 314 K N 1.787 122.163 120.400 -0.039 0.000 2.030 314 K HA -0.260 4.101 4.320 0.069 0.000 0.222 314 K C 1.406 177.987 176.600 -0.032 0.000 1.056 314 K CA 2.398 58.664 56.287 -0.035 0.000 0.957 314 K CB -0.182 32.300 32.500 -0.030 0.000 0.727 314 K HN 0.449 nan 8.250 nan 0.000 0.452 315 D N -1.003 119.382 120.400 -0.026 0.000 2.363 315 D HA -0.079 4.603 4.640 0.069 0.000 0.226 315 D C 1.019 177.307 176.300 -0.019 0.000 1.020 315 D CA 1.277 55.264 54.000 -0.021 0.000 0.892 315 D CB 0.154 40.943 40.800 -0.018 0.000 0.900 315 D HN 0.436 nan 8.370 nan 0.000 0.531 316 T N -3.619 110.922 114.554 -0.022 0.000 3.091 316 T HA 0.277 4.669 4.350 0.069 0.000 0.277 316 T C 0.357 175.049 174.700 -0.014 0.000 0.996 316 T CA -0.631 61.459 62.100 -0.016 0.000 0.897 316 T CB 0.472 69.328 68.868 -0.020 0.000 1.109 316 T HN 0.008 nan 8.240 nan 0.000 0.534 317 K N 0.882 121.267 120.400 -0.025 0.000 2.550 317 K HA 0.424 4.785 4.320 0.069 0.000 0.252 317 K C -1.627 174.928 176.600 -0.075 0.000 0.943 317 K CA -0.385 55.884 56.287 -0.031 0.000 0.806 317 K CB 2.210 34.696 32.500 -0.023 0.000 1.289 317 K HN 0.191 nan 8.250 nan 0.000 0.435 318 E N 3.151 123.273 120.200 -0.130 0.000 2.222 318 E HA 0.413 4.804 4.350 0.069 0.000 0.272 318 E C -0.612 175.705 176.600 -0.473 0.000 0.982 318 E CA -0.734 55.487 56.400 -0.298 0.000 0.842 318 E CB 1.952 31.421 29.700 -0.386 0.000 1.144 318 E HN 0.372 nan 8.360 nan 0.000 0.397 319 I N 2.905 123.209 120.570 -0.444 0.000 2.355 319 I HA 0.181 4.393 4.170 0.069 0.000 0.288 319 I C -1.003 174.877 176.117 -0.396 0.000 0.999 319 I CA -0.662 60.452 61.300 -0.310 0.000 1.163 319 I CB 0.663 38.645 38.000 -0.030 0.000 1.316 319 I HN 0.483 nan 8.210 nan 0.000 0.454 320 Y N 4.692 125.040 120.300 0.079 0.000 2.650 320 Y HA 0.222 4.813 4.550 0.069 0.000 0.343 320 Y C 0.779 176.713 175.900 0.056 0.000 1.078 320 Y CA -0.568 57.572 58.100 0.066 0.000 1.356 320 Y CB 0.319 38.862 38.460 0.138 0.000 1.204 320 Y HN 0.414 nan 8.280 nan 0.000 0.508 321 T N 2.710 117.271 114.554 0.010 0.000 2.882 321 T HA 0.394 4.785 4.350 0.069 0.000 0.287 321 T C -0.525 174.003 174.700 -0.285 0.000 0.992 321 T CA -0.489 61.563 62.100 -0.079 0.000 1.076 321 T CB 0.543 69.336 68.868 -0.124 0.000 0.961 321 T HN 0.532 nan 8.240 nan 0.000 0.490 322 H N -0.062 118.998 119.070 -0.017 0.000 2.977 322 H HA 0.614 5.212 4.556 0.069 0.000 0.350 322 H C -1.351 173.823 175.328 -0.258 0.000 1.238 322 H CA -0.695 55.337 56.048 -0.027 0.000 1.124 322 H CB 1.279 30.992 29.762 -0.081 0.000 1.866 322 H HN 0.479 nan 8.280 nan 0.000 0.550 323 F N 0.808 120.802 119.950 0.073 0.000 2.520 323 F HA 0.531 5.099 4.527 0.068 0.000 0.322 323 F C 0.144 175.919 175.800 -0.042 0.000 1.103 323 F CA -0.482 57.525 58.000 0.012 0.000 0.926 323 F CB 2.207 41.233 39.000 0.043 0.000 1.154 323 F HN 0.557 nan 8.300 nan 0.000 0.453 324 T N -1.133 113.445 114.554 0.041 0.000 2.887 324 T HA 0.510 4.901 4.350 0.069 0.000 0.292 324 T C -1.407 173.309 174.700 0.028 0.000 1.087 324 T CA -0.875 61.201 62.100 -0.041 0.000 1.009 324 T CB 1.607 70.320 68.868 -0.258 0.000 1.203 324 T HN 0.729 nan 8.240 nan 0.000 0.518 325 C N 2.265 121.565 119.300 0.001 0.000 3.002 325 C HA 0.763 5.265 4.460 0.069 0.000 0.248 325 C C 1.932 176.908 174.990 -0.022 0.000 1.153 325 C CA 0.010 59.032 59.018 0.007 0.000 1.502 325 C CB -1.488 26.259 27.740 0.012 0.000 1.805 325 C HN 1.141 nan 8.230 nan 0.000 0.450 326 A N 2.788 125.596 122.820 -0.021 0.000 2.067 326 A HA -0.209 4.153 4.320 0.069 0.000 0.224 326 A C 1.995 179.545 177.584 -0.056 0.000 1.172 326 A CA 2.739 54.759 52.037 -0.029 0.000 0.662 326 A CB -0.618 18.373 19.000 -0.015 0.000 0.814 326 A HN 1.234 nan 8.150 nan 0.000 0.468 327 T N -3.341 111.169 114.554 -0.073 0.000 3.206 327 T HA 0.302 4.694 4.350 0.069 0.000 0.253 327 T C -0.108 174.540 174.700 -0.086 0.000 1.042 327 T CA 0.403 62.437 62.100 -0.111 0.000 0.931 327 T CB -0.223 68.542 68.868 -0.171 0.000 1.029 327 T HN 0.328 nan 8.240 nan 0.000 0.564 328 D N 0.637 121.004 120.400 -0.054 0.000 2.446 328 D HA 0.332 5.014 4.640 0.069 0.000 0.251 328 D C 1.116 177.403 176.300 -0.022 0.000 1.137 328 D CA -0.368 53.612 54.000 -0.034 0.000 0.890 328 D CB 1.241 42.028 40.800 -0.022 0.000 1.071 328 D HN -0.045 nan 8.370 nan 0.000 0.528 329 T N 2.203 116.745 114.554 -0.020 0.000 2.778 329 T HA -0.204 4.188 4.350 0.069 0.000 0.269 329 T C 1.558 176.271 174.700 0.021 0.000 1.050 329 T CA 1.248 63.343 62.100 -0.008 0.000 1.137 329 T CB 0.007 68.871 68.868 -0.007 0.000 0.860 329 T HN 0.300 nan 8.240 nan 0.000 0.468 330 K N 1.594 122.008 120.400 0.023 0.000 2.009 330 K HA -0.053 4.308 4.320 0.069 0.000 0.210 330 K C 2.134 178.780 176.600 0.076 0.000 1.049 330 K CA 1.260 57.574 56.287 0.046 0.000 0.929 330 K CB -0.686 31.823 32.500 0.015 0.000 0.714 330 K HN 0.420 nan 8.250 nan 0.000 0.440 331 N N 0.375 119.100 118.700 0.041 0.000 2.051 331 N HA -0.147 4.635 4.740 0.069 0.000 0.192 331 N C 1.638 177.187 175.510 0.066 0.000 1.049 331 N CA 1.612 54.694 53.050 0.053 0.000 0.845 331 N CB 0.048 38.539 38.487 0.006 0.000 1.031 331 N HN -0.079 nan 8.380 nan 0.000 0.425 332 V N 1.304 121.226 119.914 0.013 0.000 2.428 332 V HA -0.334 3.828 4.120 0.069 0.000 0.255 332 V C 2.361 178.501 176.094 0.077 0.000 1.080 332 V CA 1.566 63.867 62.300 0.001 0.000 1.083 332 V CB -0.836 30.967 31.823 -0.033 0.000 0.665 332 V HN 0.600 nan 8.190 nan 0.000 0.461 333 c N -1.586 117.080 118.600 0.109 0.000 2.504 333 c HA 0.102 4.713 4.570 0.069 0.000 0.279 333 c C 2.415 176.624 174.090 0.198 0.000 1.358 333 c CA -0.094 56.341 56.329 0.177 0.000 1.747 333 c CB -1.076 41.531 42.510 0.161 0.000 2.037 333 c HN 0.558 nan 8.230 nan 0.000 0.503 334 F N 1.924 121.905 119.950 0.052 0.000 2.134 334 F HA -0.113 4.455 4.527 0.068 0.000 0.299 334 F C 2.259 178.061 175.800 0.004 0.000 1.097 334 F CA 1.568 59.591 58.000 0.037 0.000 1.264 334 F CB -0.171 38.844 39.000 0.025 0.000 1.001 334 F HN 0.001 nan 8.300 nan 0.000 0.479 335 V N -0.717 119.268 119.914 0.119 0.000 2.488 335 V HA -0.242 3.919 4.120 0.069 0.000 0.246 335 V C 2.059 178.071 176.094 -0.136 0.000 1.046 335 V CA 1.609 63.824 62.300 -0.142 0.000 1.053 335 V CB -0.735 30.871 31.823 -0.362 0.000 0.679 335 V HN 0.367 nan 8.190 nan 0.000 0.458 336 F N 1.241 121.131 119.950 -0.099 0.000 2.293 336 F HA -0.156 4.413 4.527 0.070 0.000 0.300 336 F C 2.249 177.991 175.800 -0.096 0.000 1.086 336 F CA 1.745 59.718 58.000 -0.044 0.000 1.375 336 F CB -0.244 38.737 39.000 -0.032 0.000 1.045 336 F HN 0.242 nan 8.300 nan 0.000 0.516 337 D N 0.281 120.645 120.400 -0.061 0.000 2.123 337 D HA -0.197 4.484 4.640 0.069 0.000 0.196 337 D C 2.161 178.333 176.300 -0.214 0.000 0.992 337 D CA 1.397 55.325 54.000 -0.119 0.000 0.833 337 D CB -0.066 40.645 40.800 -0.147 0.000 0.954 337 D HN 0.362 nan 8.370 nan 0.000 0.455 338 A N 0.307 122.984 122.820 -0.238 0.000 1.929 338 A HA -0.037 4.325 4.320 0.069 0.000 0.216 338 A C 2.640 180.106 177.584 -0.197 0.000 1.176 338 A CA 0.992 52.925 52.037 -0.172 0.000 0.628 338 A CB -0.615 18.348 19.000 -0.062 0.000 0.816 338 A HN 0.199 nan 8.150 nan 0.000 0.444 339 V N 0.911 120.652 119.914 -0.288 0.000 2.287 339 V HA -0.279 3.882 4.120 0.069 0.000 0.248 339 V C 3.021 178.876 176.094 -0.399 0.000 1.053 339 V CA 2.606 64.712 62.300 -0.323 0.000 1.027 339 V CB -1.408 30.183 31.823 -0.387 0.000 0.646 339 V HN 0.830 nan 8.190 nan 0.000 0.447 340 T N -2.611 111.613 114.554 -0.550 0.000 2.777 340 T HA -0.203 4.188 4.350 0.069 0.000 0.266 340 T C 1.642 176.256 174.700 -0.143 0.000 1.040 340 T CA 1.426 63.327 62.100 -0.332 0.000 1.141 340 T CB -0.440 68.212 68.868 -0.360 0.000 0.868 340 T HN 0.373 nan 8.240 nan 0.000 0.444 341 D N 1.185 121.501 120.400 -0.139 0.000 2.123 341 D HA -0.060 4.621 4.640 0.069 0.000 0.196 341 D C 2.346 178.574 176.300 -0.121 0.000 0.992 341 D CA 0.845 54.792 54.000 -0.087 0.000 0.833 341 D CB -0.424 40.328 40.800 -0.080 0.000 0.954 341 D HN 0.283 nan 8.370 nan 0.000 0.455 342 V N 1.402 121.195 119.914 -0.201 0.000 2.295 342 V HA -0.228 3.934 4.120 0.069 0.000 0.246 342 V C 2.557 178.507 176.094 -0.240 0.000 1.049 342 V CA 1.146 63.260 62.300 -0.312 0.000 1.024 342 V CB -0.387 31.050 31.823 -0.643 0.000 0.648 342 V HN 0.211 nan 8.190 nan 0.000 0.447 343 I N -0.456 119.995 120.570 -0.198 0.000 2.335 343 I HA -0.270 3.941 4.170 0.069 0.000 0.251 343 I C 2.255 178.328 176.117 -0.073 0.000 1.129 343 I CA 1.709 62.936 61.300 -0.121 0.000 1.402 343 I CB -0.353 37.580 38.000 -0.112 0.000 1.069 343 I HN 0.268 nan 8.210 nan 0.000 0.424 344 I N 0.584 121.118 120.570 -0.060 0.000 2.315 344 I HA -0.253 3.958 4.170 0.069 0.000 0.248 344 I C 2.482 178.584 176.117 -0.025 0.000 1.117 344 I CA 1.304 62.589 61.300 -0.025 0.000 1.404 344 I CB -0.214 37.784 38.000 -0.004 0.000 1.071 344 I HN 0.172 nan 8.210 nan 0.000 0.419 345 K N 0.323 120.700 120.400 -0.040 0.000 1.973 345 K HA -0.172 4.189 4.320 0.069 0.000 0.210 345 K C 1.862 178.458 176.600 -0.007 0.000 1.045 345 K CA 1.524 57.798 56.287 -0.022 0.000 0.937 345 K CB -0.518 31.965 32.500 -0.028 0.000 0.721 345 K HN 0.113 nan 8.250 nan 0.000 0.438 346 N N 1.269 119.962 118.700 -0.012 0.000 2.443 346 N HA -0.110 4.672 4.740 0.069 0.000 0.184 346 N C 0.116 175.633 175.510 0.012 0.000 1.037 346 N CA 0.791 53.853 53.050 0.020 0.000 0.896 346 N CB -0.022 38.491 38.487 0.044 0.000 0.959 346 N HN 0.129 nan 8.380 nan 0.000 0.442 347 N N 0.000 118.696 118.700 -0.006 0.000 1.763 347 N HA 0.000 4.781 4.740 0.069 0.000 0.220 347 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 347 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 347 N HN 0.000 nan 8.380 nan 0.000 0.667