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 1fqv_1_A DATA FIRST_RESID 107 DATA SEQUENCE VSWDSLPDEL LLGIFSCLCL PELLKVSGVC KRWYRLASDE SLWQTLDLTG DATA SEQUENCE KNLHPDVTGR LLSQGVIAFR CPRSFMDQPL AEHFSPFRVQ HMDLSNSVIE DATA SEQUENCE VSTLHGILSQ CSKLQNLSLE GLRLSDPIVN TLAKNSNLVR LNLSGCSGFS DATA SEQUENCE EFALQTLLSS CSRLDELNLS WCFDFTEKHV QVAVAHVSET ITQLNLSGYR DATA SEQUENCE KNLQKSDLST LVRRCPNLVH LDLSDSVMLK NDCFQEFFQL NYLQHLSLSR DATA SEQUENCE CYDIIPETLL ELGEIPTLKT LQVFGIVPDG TLQLLKEALP HLQINCSHFT DATA SEQUENCE TIARPTIGNK KNQEIWGIKC RLTLQ 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 107 V HA 0.000 nan 4.120 nan 0.000 0.244 107 V C 0.000 176.148 176.094 0.091 0.000 1.182 107 V CA 0.000 62.316 62.300 0.027 0.000 1.235 107 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 108 S N -0.049 115.692 115.700 0.067 0.000 2.537 108 S HA 0.528 4.999 4.470 0.000 0.000 0.301 108 S C -0.573 174.122 174.600 0.158 0.000 1.092 108 S CA -0.394 57.908 58.200 0.170 0.000 1.048 108 S CB 1.618 64.890 63.200 0.119 0.000 1.053 108 S HN 0.771 nan 8.310 nan 0.000 0.501 109 W N 0.517 121.877 121.300 0.100 0.000 3.114 109 W HA 0.213 4.873 4.660 0.001 0.000 0.279 109 W C 1.505 178.126 176.519 0.170 0.000 1.277 109 W CA -0.442 56.985 57.345 0.137 0.000 1.630 109 W CB -0.110 29.470 29.460 0.200 0.000 1.087 109 W HN 0.642 nan 8.180 nan 0.000 0.637 110 D N 0.018 120.637 120.400 0.365 0.000 2.392 110 D HA -0.114 4.526 4.640 0.000 0.000 0.228 110 D C 1.771 178.183 176.300 0.187 0.000 1.003 110 D CA 1.321 55.502 54.000 0.303 0.000 0.917 110 D CB -0.059 40.868 40.800 0.212 0.000 0.890 110 D HN 0.110 nan 8.370 nan 0.000 0.532 111 S N -0.816 114.964 115.700 0.134 0.000 2.605 111 S HA 0.104 4.574 4.470 0.000 0.000 0.217 111 S C 0.580 175.203 174.600 0.038 0.000 0.958 111 S CA -0.698 57.538 58.200 0.060 0.000 0.919 111 S CB 0.059 63.267 63.200 0.014 0.000 0.780 111 S HN 0.108 nan 8.310 nan 0.000 0.507 112 L N 2.870 124.142 121.223 0.082 0.000 2.349 112 L HA 0.526 4.866 4.340 0.000 0.000 0.275 112 L C -2.609 174.276 176.870 0.024 0.000 1.115 112 L CA -1.983 52.887 54.840 0.050 0.000 0.820 112 L CB 0.163 42.299 42.059 0.128 0.000 1.135 112 L HN -0.055 nan 8.230 nan 0.000 0.445 113 P HA 0.015 nan 4.420 nan 0.000 0.266 113 P C -0.245 177.029 177.300 -0.044 0.000 1.193 113 P CA 0.116 63.205 63.100 -0.019 0.000 0.770 113 P CB 0.534 32.220 31.700 -0.024 0.000 0.836 114 D N 0.987 121.363 120.400 -0.041 0.000 2.178 114 D HA -0.154 4.486 4.640 0.000 0.000 0.201 114 D C 1.403 177.641 176.300 -0.103 0.000 0.980 114 D CA 1.364 55.322 54.000 -0.070 0.000 0.842 114 D CB -0.022 40.759 40.800 -0.032 0.000 0.948 114 D HN 0.415 nan 8.370 nan 0.000 0.472 115 E N -0.396 119.761 120.200 -0.072 0.000 2.150 115 E HA -0.041 4.309 4.350 0.000 0.000 0.193 115 E C 2.074 178.616 176.600 -0.097 0.000 0.985 115 E CA 0.416 56.773 56.400 -0.071 0.000 0.814 115 E CB -0.107 29.567 29.700 -0.042 0.000 0.752 115 E HN 0.342 nan 8.360 nan 0.000 0.466 116 L N -0.259 120.904 121.223 -0.099 0.000 2.131 116 L HA -0.021 4.319 4.340 0.000 0.000 0.206 116 L C 2.209 178.962 176.870 -0.194 0.000 1.087 116 L CA 0.545 55.326 54.840 -0.099 0.000 0.767 116 L CB -0.310 41.722 42.059 -0.045 0.000 0.917 116 L HN 0.139 nan 8.230 nan 0.000 0.441 117 L N -0.197 120.835 121.223 -0.318 0.000 2.083 117 L HA -0.228 4.112 4.340 0.000 0.000 0.209 117 L C 2.498 178.847 176.870 -0.870 0.000 1.083 117 L CA 1.168 55.590 54.840 -0.697 0.000 0.752 117 L CB -0.318 41.199 42.059 -0.903 0.000 0.899 117 L HN 0.306 nan 8.230 nan 0.000 0.433 118 L N -0.904 120.015 121.223 -0.507 0.000 2.141 118 L HA -0.124 4.216 4.340 0.000 0.000 0.209 118 L C 2.607 179.382 176.870 -0.159 0.000 1.094 118 L CA 1.157 55.819 54.840 -0.296 0.000 0.763 118 L CB -1.077 40.895 42.059 -0.145 0.000 0.908 118 L HN 0.314 nan 8.230 nan 0.000 0.437 119 G N 0.700 109.411 108.800 -0.150 0.000 2.453 119 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 119 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 119 G C 1.558 176.426 174.900 -0.052 0.000 1.201 119 G CA 0.668 45.722 45.100 -0.076 0.000 0.784 119 G HN 0.254 nan 8.290 nan 0.000 0.545 120 I N 0.039 120.558 120.570 -0.085 0.000 2.151 120 I HA -0.209 3.961 4.170 0.000 0.000 0.243 120 I C 2.621 178.807 176.117 0.116 0.000 1.080 120 I CA 1.235 62.526 61.300 -0.015 0.000 1.339 120 I CB -0.412 37.549 38.000 -0.064 0.000 1.039 120 I HN 0.156 nan 8.210 nan 0.000 0.409 121 F N 0.970 120.810 119.950 -0.184 0.000 2.216 121 F HA -0.211 4.317 4.527 0.001 0.000 0.300 121 F C 2.887 178.604 175.800 -0.137 0.000 1.085 121 F CA 0.848 58.743 58.000 -0.175 0.000 1.326 121 F CB -0.390 38.498 39.000 -0.186 0.000 1.027 121 F HN 0.226 nan 8.300 nan 0.000 0.497 122 S N -0.969 114.775 115.700 0.073 0.000 2.474 122 S HA -0.163 4.307 4.470 0.000 0.000 0.235 122 S C 1.478 176.061 174.600 -0.028 0.000 0.997 122 S CA 0.868 59.063 58.200 -0.008 0.000 0.949 122 S CB -1.142 62.046 63.200 -0.021 0.000 0.766 122 S HN 0.399 nan 8.310 nan 0.000 0.517 123 C N 1.448 120.743 119.300 -0.008 0.000 2.626 123 C HA 0.471 4.932 4.460 0.000 0.000 0.266 123 C C 0.764 175.733 174.990 -0.036 0.000 1.317 123 C CA -0.753 58.253 59.018 -0.020 0.000 1.716 123 C CB -1.681 26.055 27.740 -0.007 0.000 1.819 123 C HN 0.536 nan 8.230 nan 0.000 0.578 124 L N 1.182 122.375 121.223 -0.051 0.000 2.309 124 L HA 0.400 4.740 4.340 0.000 0.000 0.282 124 L C 0.684 177.487 176.870 -0.112 0.000 1.036 124 L CA -0.491 54.300 54.840 -0.081 0.000 0.806 124 L CB 0.614 42.604 42.059 -0.116 0.000 1.220 124 L HN 0.342 nan 8.230 nan 0.000 0.429 125 C N 1.071 120.312 119.300 -0.099 0.000 2.580 125 C HA 0.210 4.670 4.460 0.000 0.000 0.371 125 C C 1.882 176.791 174.990 -0.135 0.000 1.308 125 C CA -0.871 58.081 59.018 -0.110 0.000 2.428 125 C CB 0.452 28.146 27.740 -0.078 0.000 2.529 125 C HN 0.905 nan 8.230 nan 0.000 0.657 126 L N 2.621 123.753 121.223 -0.152 0.000 1.991 126 L HA -0.084 4.257 4.340 0.000 0.000 0.221 126 L C -0.044 176.778 176.870 -0.080 0.000 1.079 126 L CA 2.971 57.716 54.840 -0.158 0.000 0.778 126 L CB -1.657 40.331 42.059 -0.117 0.000 0.893 126 L HN 0.736 nan 8.230 nan 0.000 0.437 127 P HA -0.178 nan 4.420 nan 0.000 0.218 127 P C 1.208 178.487 177.300 -0.034 0.000 1.148 127 P CA 1.477 64.564 63.100 -0.022 0.000 0.822 127 P CB 0.094 31.784 31.700 -0.017 0.000 0.784 128 E N -0.232 119.932 120.200 -0.060 0.000 2.072 128 E HA -0.097 4.253 4.350 0.000 0.000 0.190 128 E C 1.970 178.501 176.600 -0.113 0.000 0.982 128 E CA 0.478 56.835 56.400 -0.072 0.000 0.803 128 E CB -1.213 28.441 29.700 -0.077 0.000 0.755 128 E HN 0.077 nan 8.360 nan 0.000 0.453 129 L N 0.175 121.313 121.223 -0.142 0.000 2.046 129 L HA -0.091 4.249 4.340 0.000 0.000 0.208 129 L C 1.769 178.576 176.870 -0.104 0.000 1.077 129 L CA 1.592 56.314 54.840 -0.195 0.000 0.747 129 L CB -0.304 41.640 42.059 -0.192 0.000 0.896 129 L HN 0.172 nan 8.230 nan 0.000 0.432 130 L N -0.713 120.500 121.223 -0.016 0.000 2.376 130 L HA -0.134 4.206 4.340 0.000 0.000 0.219 130 L C 2.503 179.384 176.870 0.018 0.000 1.133 130 L CA 0.853 55.714 54.840 0.034 0.000 0.816 130 L CB -0.649 41.453 42.059 0.073 0.000 0.933 130 L HN 0.359 nan 8.230 nan 0.000 0.449 131 K N 1.019 121.415 120.400 -0.007 0.000 1.991 131 K HA -0.136 4.185 4.320 0.000 0.000 0.207 131 K C 2.137 178.755 176.600 0.029 0.000 1.045 131 K CA 1.798 58.090 56.287 0.009 0.000 0.937 131 K CB -0.108 32.390 32.500 -0.003 0.000 0.720 131 K HN 0.210 nan 8.250 nan 0.000 0.438 132 V N 0.616 120.531 119.914 0.000 0.000 2.469 132 V HA -0.231 3.890 4.120 0.000 0.000 0.251 132 V C 2.249 178.455 176.094 0.186 0.000 1.064 132 V CA 2.375 64.741 62.300 0.110 0.000 1.066 132 V CB -1.306 30.435 31.823 -0.137 0.000 0.667 132 V HN 0.485 nan 8.190 nan 0.000 0.461 133 S N 1.301 117.037 115.700 0.059 0.000 2.462 133 S HA -0.005 4.465 4.470 0.000 0.000 0.243 133 S C 1.681 176.453 174.600 0.287 0.000 1.003 133 S CA 1.285 59.566 58.200 0.135 0.000 0.970 133 S CB -0.912 62.276 63.200 -0.020 0.000 0.762 133 S HN 1.030 nan 8.310 nan 0.000 0.510 134 G N 0.058 108.977 108.800 0.199 0.000 3.605 134 G HA2 0.436 4.396 3.960 0.000 0.000 0.277 134 G HA3 0.436 4.396 3.960 0.000 0.000 0.277 134 G C 0.799 175.745 174.900 0.077 0.000 1.093 134 G CA 0.113 45.313 45.100 0.165 0.000 0.821 134 G HN 0.393 nan 8.290 nan 0.000 0.532 135 V N 0.453 120.403 119.914 0.061 0.000 2.273 135 V HA 0.060 4.180 4.120 0.000 0.000 0.242 135 V C 1.528 177.527 176.094 -0.160 0.000 1.035 135 V CA 1.377 63.589 62.300 -0.146 0.000 1.013 135 V CB -0.496 31.040 31.823 -0.479 0.000 0.652 135 V HN 0.662 nan 8.190 nan 0.000 0.452 136 C N -2.020 117.223 119.300 -0.096 0.000 3.171 136 C HA 0.505 4.965 4.460 0.000 0.000 0.308 136 C C 1.222 176.290 174.990 0.131 0.000 1.334 136 C CA -1.211 57.784 59.018 -0.039 0.000 1.473 136 C CB 1.649 29.309 27.740 -0.133 0.000 1.866 136 C HN 0.372 nan 8.230 nan 0.000 0.465 137 K N 0.176 120.636 120.400 0.099 0.000 2.152 137 K HA -0.175 4.145 4.320 0.000 0.000 0.206 137 K C 2.311 179.061 176.600 0.251 0.000 1.048 137 K CA 1.802 58.167 56.287 0.130 0.000 0.933 137 K CB -0.131 32.399 32.500 0.049 0.000 0.721 137 K HN 0.712 nan 8.250 nan 0.000 0.447 138 R N 0.202 120.867 120.500 0.274 0.000 2.061 138 R HA -0.158 4.183 4.340 0.000 0.000 0.230 138 R C 1.829 178.420 176.300 0.485 0.000 1.140 138 R CA 1.614 57.917 56.100 0.338 0.000 0.940 138 R CB -0.202 30.307 30.300 0.348 0.000 0.839 138 R HN 0.203 nan 8.270 nan 0.000 0.429 139 W N 0.148 121.603 121.300 0.258 0.000 2.325 139 W HA -0.225 4.435 4.660 0.000 0.000 0.299 139 W C 2.162 178.891 176.519 0.349 0.000 1.215 139 W CA 1.129 58.712 57.345 0.396 0.000 1.244 139 W CB -1.136 28.545 29.460 0.369 0.000 1.140 139 W HN 0.266 nan 8.180 nan 0.000 0.523 140 Y N 1.159 121.685 120.300 0.377 0.000 2.181 140 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 140 Y C 2.451 178.468 175.900 0.196 0.000 1.146 140 Y CA 2.182 60.419 58.100 0.229 0.000 1.164 140 Y CB -0.513 38.038 38.460 0.151 0.000 0.982 140 Y HN -0.137 nan 8.280 nan 0.000 0.515 141 R N -0.067 120.682 120.500 0.415 0.000 2.070 141 R HA -0.157 4.184 4.340 0.000 0.000 0.232 141 R C 2.323 178.726 176.300 0.172 0.000 1.138 141 R CA 2.002 58.262 56.100 0.268 0.000 0.936 141 R CB -0.803 29.635 30.300 0.229 0.000 0.839 141 R HN 0.361 nan 8.270 nan 0.000 0.429 142 L N 0.531 121.885 121.223 0.218 0.000 2.079 142 L HA -0.143 4.197 4.340 0.000 0.000 0.210 142 L C 2.603 179.661 176.870 0.312 0.000 1.081 142 L CA 1.135 56.095 54.840 0.199 0.000 0.752 142 L CB -0.662 41.447 42.059 0.084 0.000 0.896 142 L HN 0.284 nan 8.230 nan 0.000 0.433 143 A N -1.087 121.944 122.820 0.351 0.000 2.178 143 A HA -0.117 4.203 4.320 0.000 0.000 0.218 143 A C 2.123 179.878 177.584 0.285 0.000 1.157 143 A CA 1.676 53.855 52.037 0.236 0.000 0.689 143 A CB -0.286 18.716 19.000 0.004 0.000 0.787 143 A HN 0.395 nan 8.150 nan 0.000 0.465 144 S N -0.185 115.603 115.700 0.146 0.000 2.650 144 S HA 0.078 4.548 4.470 0.000 0.000 0.240 144 S C 0.157 174.811 174.600 0.089 0.000 1.007 144 S CA -0.601 57.605 58.200 0.012 0.000 0.984 144 S CB -0.051 62.994 63.200 -0.258 0.000 0.910 144 S HN 0.667 nan 8.310 nan 0.000 0.509 145 D N 2.467 122.991 120.400 0.206 0.000 2.472 145 D HA -0.040 4.600 4.640 0.000 0.000 0.237 145 D C 0.928 177.368 176.300 0.233 0.000 1.141 145 D CA 0.488 54.588 54.000 0.167 0.000 0.875 145 D CB 0.740 41.623 40.800 0.138 0.000 1.192 145 D HN 0.292 nan 8.370 nan 0.000 0.450 146 E N 1.334 121.622 120.200 0.146 0.000 2.171 146 E HA -0.218 4.132 4.350 0.000 0.000 0.197 146 E C 1.966 178.664 176.600 0.162 0.000 0.997 146 E CA 1.456 57.948 56.400 0.154 0.000 0.810 146 E CB -0.037 29.717 29.700 0.090 0.000 0.738 146 E HN 0.584 nan 8.360 nan 0.000 0.467 147 S N 1.049 116.820 115.700 0.118 0.000 2.399 147 S HA -0.117 4.354 4.470 0.000 0.000 0.231 147 S C 2.009 176.645 174.600 0.060 0.000 1.022 147 S CA 0.773 59.018 58.200 0.075 0.000 0.983 147 S CB -0.382 62.845 63.200 0.045 0.000 0.803 147 S HN 0.202 nan 8.310 nan 0.000 0.480 148 L N -1.827 119.454 121.223 0.097 0.000 2.418 148 L HA 0.183 4.523 4.340 0.000 0.000 0.218 148 L C 1.302 177.988 176.870 -0.308 0.000 1.125 148 L CA 0.497 55.296 54.840 -0.068 0.000 0.835 148 L CB -0.334 41.705 42.059 -0.033 0.000 0.953 148 L HN 0.396 nan 8.230 nan 0.000 0.454 149 W N -0.490 120.806 121.300 -0.007 0.000 2.966 149 W HA 0.207 4.867 4.660 0.000 0.000 0.406 149 W C 1.972 178.487 176.519 -0.006 0.000 1.027 149 W CA -0.527 56.809 57.345 -0.015 0.000 1.930 149 W CB -0.080 29.358 29.460 -0.036 0.000 1.144 149 W HN 0.041 nan 8.180 nan 0.000 0.626 150 Q N 0.299 120.171 119.800 0.120 0.000 2.077 150 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 150 Q C 0.922 176.978 176.000 0.093 0.000 0.989 150 Q CA 1.784 57.645 55.803 0.097 0.000 0.853 150 Q CB -0.315 28.456 28.738 0.055 0.000 0.907 150 Q HN 0.137 nan 8.270 nan 0.000 0.418 151 T N -1.124 113.462 114.554 0.054 0.000 2.815 151 T HA 0.576 4.926 4.350 0.000 0.000 0.289 151 T C -0.940 173.793 174.700 0.055 0.000 1.000 151 T CA -0.857 61.278 62.100 0.058 0.000 0.958 151 T CB 1.474 70.349 68.868 0.011 0.000 0.944 151 T HN -0.001 nan 8.240 nan 0.000 0.442 152 L N 2.477 123.788 121.223 0.146 0.000 2.385 152 L HA 0.687 5.027 4.340 0.000 0.000 0.273 152 L C -1.311 175.649 176.870 0.150 0.000 0.990 152 L CA -0.382 54.560 54.840 0.169 0.000 0.821 152 L CB 2.002 44.259 42.059 0.329 0.000 1.279 152 L HN 0.781 nan 8.230 nan 0.000 0.412 153 D N 5.704 126.137 120.400 0.054 0.000 2.464 153 D HA 0.320 4.960 4.640 0.000 0.000 0.243 153 D C -1.282 175.010 176.300 -0.014 0.000 1.104 153 D CA -0.070 53.920 54.000 -0.017 0.000 0.883 153 D CB 0.551 41.326 40.800 -0.042 0.000 1.050 153 D HN 0.565 nan 8.370 nan 0.000 0.524 154 L N 3.828 125.026 121.223 -0.043 0.000 2.408 154 L HA 0.278 4.618 4.340 0.000 0.000 0.257 154 L C 0.433 177.249 176.870 -0.089 0.000 1.053 154 L CA -0.622 54.212 54.840 -0.010 0.000 0.922 154 L CB 1.247 43.364 42.059 0.097 0.000 1.261 154 L HN 0.249 nan 8.230 nan 0.000 0.458 155 T N -2.353 112.154 114.554 -0.078 0.000 2.829 155 T HA 0.572 4.923 4.350 0.000 0.000 0.282 155 T C 1.107 175.785 174.700 -0.035 0.000 0.990 155 T CA 0.160 62.203 62.100 -0.095 0.000 1.028 155 T CB 1.879 70.682 68.868 -0.107 0.000 0.951 155 T HN 0.722 nan 8.240 nan 0.000 0.460 156 G N 1.563 110.343 108.800 -0.032 0.000 2.166 156 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 156 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 156 G C -0.043 174.955 174.900 0.164 0.000 0.986 156 G CA 0.613 45.754 45.100 0.068 0.000 0.683 156 G HN 1.007 nan 8.290 nan 0.000 0.527 157 K N 0.321 120.789 120.400 0.114 0.000 2.234 157 K HA 0.481 4.801 4.320 0.000 0.000 0.282 157 K C 0.471 177.208 176.600 0.228 0.000 1.039 157 K CA -0.629 55.742 56.287 0.140 0.000 0.928 157 K CB 0.393 32.950 32.500 0.094 0.000 1.039 157 K HN 0.225 nan 8.250 nan 0.000 0.470 158 N N 3.230 122.066 118.700 0.226 0.000 2.530 158 N HA 0.365 5.105 4.740 0.000 0.000 0.273 158 N C -1.566 174.049 175.510 0.176 0.000 1.173 158 N CA -0.206 52.991 53.050 0.244 0.000 0.967 158 N CB 0.413 38.951 38.487 0.086 0.000 1.109 158 N HN 0.417 nan 8.380 nan 0.000 0.453 159 L N 1.911 123.241 121.223 0.177 0.000 2.556 159 L HA 0.290 4.630 4.340 0.000 0.000 0.257 159 L C -1.380 175.584 176.870 0.158 0.000 0.955 159 L CA -0.698 54.238 54.840 0.159 0.000 0.850 159 L CB 1.692 43.842 42.059 0.152 0.000 1.398 159 L HN 0.744 nan 8.230 nan 0.000 0.412 160 H N 4.893 124.021 119.070 0.095 0.000 2.502 160 H HA 0.388 4.944 4.556 0.001 0.000 0.327 160 H C -2.003 173.386 175.328 0.101 0.000 1.099 160 H CA -1.770 54.336 56.048 0.097 0.000 1.323 160 H CB 2.161 31.977 29.762 0.089 0.000 1.450 160 H HN 0.449 nan 8.280 nan 0.000 0.502 161 P HA -0.188 nan 4.420 nan 0.000 0.217 161 P C 0.595 178.075 177.300 0.299 0.000 1.148 161 P CA 1.182 64.323 63.100 0.069 0.000 0.834 161 P CB 0.544 32.235 31.700 -0.015 0.000 0.783 162 D N -0.440 120.361 120.400 0.668 0.000 2.178 162 D HA -0.077 4.564 4.640 0.000 0.000 0.202 162 D C 2.116 178.578 176.300 0.269 0.000 0.974 162 D CA 0.699 55.077 54.000 0.630 0.000 0.841 162 D CB -0.690 40.379 40.800 0.447 0.000 0.953 162 D HN 0.077 nan 8.370 nan 0.000 0.478 163 V N 1.292 121.323 119.914 0.196 0.000 2.379 163 V HA -0.204 3.916 4.120 0.000 0.000 0.245 163 V C 2.768 178.805 176.094 -0.094 0.000 1.044 163 V CA 2.099 64.429 62.300 0.050 0.000 1.036 163 V CB -0.957 30.921 31.823 0.091 0.000 0.664 163 V HN 0.366 nan 8.190 nan 0.000 0.453 164 T N -1.279 113.223 114.554 -0.088 0.000 2.788 164 T HA -0.088 4.262 4.350 0.000 0.000 0.268 164 T C 1.934 176.284 174.700 -0.584 0.000 1.044 164 T CA 1.611 63.564 62.100 -0.245 0.000 1.139 164 T CB -0.691 68.124 68.868 -0.089 0.000 0.867 164 T HN 0.455 nan 8.240 nan 0.000 0.454 165 G N 1.128 109.485 108.800 -0.737 0.000 2.394 165 G HA2 -0.128 3.833 3.960 0.000 0.000 0.214 165 G HA3 -0.128 3.833 3.960 0.000 0.000 0.214 165 G C 1.742 175.919 174.900 -1.206 0.000 1.176 165 G CA 0.487 44.667 45.100 -1.533 0.000 0.786 165 G HN 0.539 nan 8.290 nan 0.000 0.533 166 R N -0.061 120.010 120.500 -0.715 0.000 2.120 166 R HA 0.080 4.421 4.340 0.000 0.000 0.234 166 R C 2.342 178.432 176.300 -0.350 0.000 1.123 166 R CA 0.886 56.849 56.100 -0.228 0.000 0.975 166 R CB -0.244 30.042 30.300 -0.025 0.000 0.866 166 R HN 0.397 nan 8.270 nan 0.000 0.446 167 L N 0.091 121.042 121.223 -0.453 0.000 2.209 167 L HA -0.044 4.296 4.340 0.000 0.000 0.207 167 L C 2.162 178.699 176.870 -0.554 0.000 1.094 167 L CA 0.524 55.060 54.840 -0.507 0.000 0.790 167 L CB -0.103 41.740 42.059 -0.362 0.000 0.932 167 L HN 0.222 nan 8.230 nan 0.000 0.447 168 L N -0.399 120.357 121.223 -0.778 0.000 2.313 168 L HA -0.082 4.259 4.340 0.000 0.000 0.214 168 L C 2.551 179.074 176.870 -0.578 0.000 1.119 168 L CA 0.924 55.175 54.840 -0.981 0.000 0.809 168 L CB -0.307 40.663 42.059 -1.815 0.000 0.933 168 L HN 0.338 nan 8.230 nan 0.000 0.449 169 S N -1.315 114.232 115.700 -0.255 0.000 2.607 169 S HA -0.095 4.375 4.470 0.000 0.000 0.224 169 S C 1.310 175.908 174.600 -0.003 0.000 0.969 169 S CA 0.129 58.429 58.200 0.167 0.000 0.927 169 S CB -0.133 63.203 63.200 0.226 0.000 0.772 169 S HN 0.510 nan 8.310 nan 0.000 0.533 170 Q N 1.427 121.129 119.800 -0.163 0.000 2.217 170 Q HA 0.346 4.686 4.340 0.000 0.000 0.226 170 Q C 0.460 176.428 176.000 -0.054 0.000 0.875 170 Q CA -0.070 55.621 55.803 -0.186 0.000 0.974 170 Q CB 0.011 28.452 28.738 -0.495 0.000 1.079 170 Q HN 0.660 nan 8.270 nan 0.000 0.463 171 G N 0.954 109.755 108.800 0.003 0.000 2.387 171 G HA2 -0.223 3.737 3.960 0.000 0.000 0.270 171 G HA3 -0.223 3.737 3.960 0.000 0.000 0.270 171 G C -0.409 174.535 174.900 0.073 0.000 0.957 171 G CA -0.276 44.854 45.100 0.051 0.000 1.352 171 G HN 0.241 nan 8.290 nan 0.000 0.457 172 V N 3.396 123.330 119.914 0.034 0.000 2.409 172 V HA 0.460 4.581 4.120 0.000 0.000 0.291 172 V C 1.401 177.538 176.094 0.072 0.000 1.020 172 V CA -0.494 61.843 62.300 0.062 0.000 0.848 172 V CB 1.596 33.400 31.823 -0.033 0.000 0.990 172 V HN 0.525 nan 8.190 nan 0.000 0.430 173 I N 3.172 123.814 120.570 0.120 0.000 2.556 173 I HA 0.249 4.420 4.170 0.000 0.000 0.251 173 I C 1.262 177.525 176.117 0.243 0.000 1.105 173 I CA 0.735 62.133 61.300 0.163 0.000 1.436 173 I CB 0.166 38.260 38.000 0.156 0.000 1.139 173 I HN 0.628 nan 8.210 nan 0.000 0.438 174 A N 1.033 123.977 122.820 0.205 0.000 2.277 174 A HA 0.455 4.775 4.320 0.000 0.000 0.318 174 A C -1.139 176.607 177.584 0.271 0.000 1.339 174 A CA -0.171 52.004 52.037 0.230 0.000 0.875 174 A CB 0.000 19.064 19.000 0.106 0.000 1.158 174 A HN 0.207 nan 8.150 nan 0.000 0.514 175 F N 3.496 123.505 119.950 0.099 0.000 2.325 175 F HA 0.483 5.010 4.527 0.001 0.000 0.369 175 F C 0.364 176.198 175.800 0.056 0.000 1.095 175 F CA -1.013 57.019 58.000 0.052 0.000 1.082 175 F CB 0.824 39.829 39.000 0.009 0.000 1.289 175 F HN 0.597 nan 8.300 nan 0.000 0.462 176 R N 5.177 125.577 120.500 -0.167 0.000 2.202 176 R HA 0.479 4.819 4.340 0.000 0.000 0.334 176 R C -0.876 175.115 176.300 -0.516 0.000 1.036 176 R CA -0.015 55.926 56.100 -0.266 0.000 0.878 176 R CB 0.595 30.814 30.300 -0.136 0.000 1.067 176 R HN 0.774 nan 8.270 nan 0.000 0.457 177 C N 7.791 126.767 119.300 -0.541 0.000 3.208 177 C HA 0.368 4.829 4.460 0.000 0.000 0.250 177 C C -2.628 172.173 174.990 -0.315 0.000 2.195 177 C CA -1.418 57.281 59.018 -0.532 0.000 1.303 177 C CB 0.390 27.539 27.740 -0.985 0.000 2.376 177 C HN 0.712 nan 8.230 nan 0.000 0.545 178 P HA 0.286 nan 4.420 nan 0.000 0.276 178 P C -0.315 176.869 177.300 -0.194 0.000 1.244 178 P CA 0.679 63.663 63.100 -0.194 0.000 0.801 178 P CB 0.433 32.029 31.700 -0.173 0.000 1.006 179 R N -1.231 119.138 120.500 -0.218 0.000 3.422 179 R HA -0.108 4.232 4.340 0.000 0.000 0.267 179 R C 0.486 176.549 176.300 -0.394 0.000 1.074 179 R CA 0.794 56.730 56.100 -0.273 0.000 0.718 179 R CB -2.416 27.795 30.300 -0.147 0.000 1.157 179 R HN 0.781 nan 8.270 nan 0.000 0.440 180 S N -0.858 114.577 115.700 -0.441 0.000 2.767 180 S HA 0.816 5.286 4.470 0.000 0.000 0.300 180 S C -0.301 173.877 174.600 -0.703 0.000 1.123 180 S CA -0.872 57.110 58.200 -0.363 0.000 0.992 180 S CB 1.486 64.594 63.200 -0.153 0.000 1.138 180 S HN 0.168 nan 8.310 nan 0.000 0.550 181 F N 0.179 120.134 119.950 0.008 0.000 2.553 181 F HA 0.542 5.069 4.527 0.000 0.000 0.335 181 F C -0.213 175.601 175.800 0.023 0.000 1.148 181 F CA -0.661 57.348 58.000 0.015 0.000 0.963 181 F CB 1.744 40.753 39.000 0.014 0.000 1.217 181 F HN 0.353 nan 8.300 nan 0.000 0.441 182 M N 4.727 124.404 119.600 0.128 0.000 2.007 182 M HA 0.275 4.755 4.480 0.000 0.000 0.285 182 M C -1.042 175.296 176.300 0.062 0.000 0.893 182 M CA -0.319 55.028 55.300 0.079 0.000 0.925 182 M CB 1.461 34.093 32.600 0.054 0.000 1.568 182 M HN 0.534 nan 8.290 nan 0.000 0.414 183 D N 1.438 121.872 120.400 0.057 0.000 2.804 183 D HA 0.217 4.857 4.640 0.000 0.000 0.308 183 D C -0.328 175.979 176.300 0.012 0.000 1.371 183 D CA -0.142 53.888 54.000 0.050 0.000 0.823 183 D CB 0.887 41.740 40.800 0.088 0.000 1.126 183 D HN 0.475 nan 8.370 nan 0.000 0.467 184 Q N 0.349 120.114 119.800 -0.058 0.000 2.587 184 Q HA 0.424 4.765 4.340 0.000 0.000 0.293 184 Q C -2.645 173.306 176.000 -0.081 0.000 1.083 184 Q CA -1.905 53.851 55.803 -0.078 0.000 0.792 184 Q CB 2.823 31.482 28.738 -0.130 0.000 1.484 184 Q HN -0.025 nan 8.270 nan 0.000 0.446 185 P HA 0.042 nan 4.420 nan 0.000 0.272 185 P C -0.588 176.748 177.300 0.061 0.000 1.248 185 P CA 0.167 63.292 63.100 0.042 0.000 0.799 185 P CB 0.355 32.100 31.700 0.075 0.000 0.997 186 L N -3.224 118.054 121.223 0.091 0.000 2.827 186 L HA -0.147 4.193 4.340 0.000 0.000 0.716 186 L C -0.030 176.929 176.870 0.149 0.000 1.244 186 L CA -0.278 54.631 54.840 0.115 0.000 1.332 186 L CB -1.910 40.255 42.059 0.176 0.000 2.036 186 L HN 0.526 nan 8.230 nan 0.000 0.930 187 A N 1.578 124.472 122.820 0.124 0.000 2.618 187 A HA 0.464 4.784 4.320 0.000 0.000 0.293 187 A C 1.305 178.993 177.584 0.174 0.000 1.413 187 A CA 0.942 53.067 52.037 0.147 0.000 1.074 187 A CB -0.154 18.932 19.000 0.145 0.000 1.087 187 A HN 0.932 nan 8.150 nan 0.000 0.553 188 E N 0.361 120.744 120.200 0.305 0.000 3.225 188 E HA 0.206 4.556 4.350 0.000 0.000 0.289 188 E C 0.674 177.454 176.600 0.300 0.000 0.885 188 E CA 1.799 58.532 56.400 0.556 0.000 0.986 188 E CB -0.842 29.192 29.700 0.557 0.000 0.971 188 E HN 2.136 nan 8.360 nan 0.000 0.508 189 H N 0.880 120.104 119.070 0.257 0.000 3.770 189 H HA 0.451 5.008 4.556 0.000 0.000 0.264 189 H C 0.716 176.047 175.328 0.005 0.000 1.164 189 H CA 0.027 56.094 56.048 0.032 0.000 1.158 189 H CB -0.478 29.256 29.762 -0.045 0.000 1.653 189 H HN 0.559 nan 8.280 nan 0.000 0.795 190 F N 1.754 121.666 119.950 -0.063 0.000 2.680 190 F HA 0.150 4.677 4.527 0.000 0.000 0.234 190 F C 1.428 177.065 175.800 -0.271 0.000 0.954 190 F CA 1.615 59.566 58.000 -0.081 0.000 1.125 190 F CB -0.112 38.944 39.000 0.092 0.000 0.992 190 F HN 0.286 nan 8.300 nan 0.000 0.634 191 S N 0.936 116.601 115.700 -0.058 0.000 2.601 191 S HA 0.283 4.753 4.470 0.000 0.000 0.271 191 S C -2.304 171.989 174.600 -0.511 0.000 1.305 191 S CA -1.042 57.038 58.200 -0.199 0.000 1.022 191 S CB 0.903 64.058 63.200 -0.076 0.000 0.940 191 S HN 0.175 nan 8.310 nan 0.000 0.525 192 P HA -0.015 nan 4.420 nan 0.000 0.267 192 P C -0.992 176.093 177.300 -0.357 0.000 1.175 192 P CA 0.812 63.684 63.100 -0.380 0.000 0.763 192 P CB 0.168 31.770 31.700 -0.164 0.000 0.795 193 F N 1.303 121.237 119.950 -0.027 0.000 2.458 193 F HA 0.404 4.931 4.527 0.000 0.000 0.330 193 F C 1.823 177.604 175.800 -0.031 0.000 1.082 193 F CA -0.725 57.248 58.000 -0.046 0.000 0.995 193 F CB 1.536 40.489 39.000 -0.077 0.000 1.170 193 F HN 0.174 nan 8.300 nan 0.000 0.478 194 R N 0.516 121.127 120.500 0.186 0.000 2.236 194 R HA 0.064 4.404 4.340 0.000 0.000 0.208 194 R C -0.058 176.296 176.300 0.089 0.000 1.036 194 R CA 0.027 56.188 56.100 0.102 0.000 1.001 194 R CB -0.083 30.267 30.300 0.083 0.000 0.896 194 R HN 0.348 nan 8.270 nan 0.000 0.464 195 V N 2.641 122.612 119.914 0.095 0.000 2.800 195 V HA -0.217 3.903 4.120 0.000 0.000 0.299 195 V C 1.170 177.297 176.094 0.056 0.000 1.151 195 V CA 1.078 63.423 62.300 0.075 0.000 1.297 195 V CB 0.151 31.999 31.823 0.042 0.000 0.835 195 V HN 0.405 nan 8.190 nan 0.000 0.484 196 Q N 2.419 122.254 119.800 0.058 0.000 2.481 196 Q HA 0.165 4.506 4.340 0.000 0.000 0.219 196 Q C -0.226 175.575 176.000 -0.331 0.000 0.920 196 Q CA 0.448 56.170 55.803 -0.133 0.000 0.915 196 Q CB 0.563 29.223 28.738 -0.130 0.000 1.057 196 Q HN 0.948 nan 8.270 nan 0.000 0.581 197 H N -0.117 118.982 119.070 0.048 0.000 2.638 197 H HA 0.495 5.052 4.556 0.000 0.000 0.317 197 H C -1.062 174.393 175.328 0.212 0.000 1.006 197 H CA -0.218 55.880 56.048 0.084 0.000 1.222 197 H CB 0.979 30.823 29.762 0.136 0.000 1.419 197 H HN 0.056 nan 8.280 nan 0.000 0.489 198 M N 2.655 122.451 119.600 0.327 0.000 2.267 198 M HA 0.319 4.799 4.480 0.000 0.000 0.289 198 M C -1.720 174.766 176.300 0.311 0.000 1.043 198 M CA -0.767 54.720 55.300 0.313 0.000 0.928 198 M CB 1.894 34.653 32.600 0.265 0.000 1.613 198 M HN 0.574 nan 8.290 nan 0.000 0.450 199 D N 4.984 125.473 120.400 0.148 0.000 2.453 199 D HA 0.388 5.028 4.640 0.000 0.000 0.238 199 D C -0.589 175.654 176.300 -0.094 0.000 1.088 199 D CA -0.302 53.719 54.000 0.035 0.000 0.854 199 D CB 1.011 41.755 40.800 -0.094 0.000 1.076 199 D HN 0.754 nan 8.370 nan 0.000 0.533 200 L N 2.586 123.787 121.223 -0.036 0.000 3.066 200 L HA 0.213 4.553 4.340 0.000 0.000 0.265 200 L C 0.578 177.409 176.870 -0.065 0.000 1.232 200 L CA -0.472 54.326 54.840 -0.070 0.000 1.031 200 L CB 0.012 42.071 42.059 0.001 0.000 1.379 200 L HN 0.324 nan 8.230 nan 0.000 0.563 201 S N -0.103 115.558 115.700 -0.065 0.000 2.558 201 S HA 0.002 4.472 4.470 0.000 0.000 0.288 201 S C 0.942 175.488 174.600 -0.089 0.000 1.318 201 S CA -0.371 57.794 58.200 -0.059 0.000 1.056 201 S CB 0.262 63.421 63.200 -0.068 0.000 0.853 201 S HN 0.535 nan 8.310 nan 0.000 0.505 202 N N 0.211 118.871 118.700 -0.066 0.000 2.708 202 N HA -0.160 4.580 4.740 0.000 0.000 0.249 202 N C -0.463 174.956 175.510 -0.151 0.000 1.097 202 N CA 1.165 54.164 53.050 -0.085 0.000 0.710 202 N CB -1.788 36.646 38.487 -0.088 0.000 1.032 202 N HN 0.637 nan 8.380 nan 0.000 0.551 203 S N -0.422 115.180 115.700 -0.163 0.000 2.738 203 S HA 0.639 5.109 4.470 0.000 0.000 0.284 203 S C 0.561 175.024 174.600 -0.229 0.000 1.146 203 S CA -0.645 57.392 58.200 -0.272 0.000 0.997 203 S CB 2.403 65.472 63.200 -0.217 0.000 1.081 203 S HN 0.045 nan 8.310 nan 0.000 0.553 204 V N 2.050 121.778 119.914 -0.309 0.000 2.350 204 V HA 0.527 4.647 4.120 0.000 0.000 0.285 204 V C -0.745 175.321 176.094 -0.047 0.000 1.014 204 V CA -0.259 61.969 62.300 -0.119 0.000 0.831 204 V CB 0.507 32.317 31.823 -0.022 0.000 1.000 204 V HN 0.641 nan 8.190 nan 0.000 0.433 205 I N 3.048 123.621 120.570 0.005 0.000 2.512 205 I HA 0.352 4.522 4.170 0.000 0.000 0.287 205 I C -0.182 175.969 176.117 0.057 0.000 1.069 205 I CA -0.808 60.512 61.300 0.034 0.000 1.056 205 I CB 2.340 40.360 38.000 0.033 0.000 1.229 205 I HN 0.595 nan 8.210 nan 0.000 0.429 206 E N 4.914 125.150 120.200 0.061 0.000 2.558 206 E HA -0.038 4.312 4.350 0.000 0.000 0.255 206 E C 0.644 177.291 176.600 0.079 0.000 0.968 206 E CA 0.494 56.933 56.400 0.065 0.000 0.939 206 E CB 1.011 30.744 29.700 0.055 0.000 0.921 206 E HN 0.437 nan 8.360 nan 0.000 0.477 207 V N 3.965 123.928 119.914 0.083 0.000 2.370 207 V HA -0.336 3.785 4.120 0.000 0.000 0.252 207 V C 2.037 178.202 176.094 0.118 0.000 1.068 207 V CA 2.779 65.137 62.300 0.097 0.000 1.061 207 V CB -0.616 31.259 31.823 0.086 0.000 0.656 207 V HN 0.844 nan 8.190 nan 0.000 0.455 208 S N -2.118 113.646 115.700 0.107 0.000 2.461 208 S HA -0.133 4.337 4.470 0.000 0.000 0.228 208 S C 1.784 176.477 174.600 0.155 0.000 1.005 208 S CA 1.397 59.677 58.200 0.134 0.000 0.942 208 S CB -0.274 62.986 63.200 0.099 0.000 0.776 208 S HN 0.589 nan 8.310 nan 0.000 0.514 209 T N 2.268 116.892 114.554 0.117 0.000 2.942 209 T HA 0.202 4.552 4.350 0.000 0.000 0.265 209 T C 1.540 176.314 174.700 0.123 0.000 1.062 209 T CA 0.738 62.903 62.100 0.108 0.000 1.139 209 T CB -0.350 68.559 68.868 0.069 0.000 0.883 209 T HN 0.223 nan 8.240 nan 0.000 0.468 210 L N 0.819 122.119 121.223 0.129 0.000 2.056 210 L HA 0.006 4.346 4.340 0.000 0.000 0.207 210 L C 2.289 179.252 176.870 0.155 0.000 1.078 210 L CA 1.843 56.760 54.840 0.129 0.000 0.749 210 L CB -0.716 41.417 42.059 0.123 0.000 0.901 210 L HN 0.292 nan 8.230 nan 0.000 0.433 211 H N -0.862 118.257 119.070 0.082 0.000 2.293 211 H HA -0.076 4.480 4.556 0.001 0.000 0.300 211 H C 2.077 177.460 175.328 0.092 0.000 1.082 211 H CA 1.910 58.005 56.048 0.078 0.000 1.308 211 H CB -0.729 29.074 29.762 0.067 0.000 1.375 211 H HN 0.332 nan 8.280 nan 0.000 0.495 212 G N 0.591 109.407 108.800 0.028 0.000 2.503 212 G HA2 -0.261 3.700 3.960 0.000 0.000 0.221 212 G HA3 -0.261 3.700 3.960 0.000 0.000 0.221 212 G C 1.791 176.727 174.900 0.059 0.000 1.131 212 G CA 1.354 46.456 45.100 0.004 0.000 0.756 212 G HN 0.505 nan 8.290 nan 0.000 0.572 213 I N 0.102 120.742 120.570 0.117 0.000 2.333 213 I HA -0.006 4.164 4.170 0.000 0.000 0.246 213 I C 2.370 178.586 176.117 0.166 0.000 1.106 213 I CA 0.578 61.997 61.300 0.198 0.000 1.411 213 I CB -0.187 37.893 38.000 0.133 0.000 1.082 213 I HN 0.084 nan 8.210 nan 0.000 0.420 214 L N 0.707 121.973 121.223 0.072 0.000 2.622 214 L HA -0.047 4.293 4.340 0.000 0.000 0.233 214 L C 2.167 179.022 176.870 -0.026 0.000 1.156 214 L CA 0.600 55.470 54.840 0.050 0.000 0.866 214 L CB -0.462 41.630 42.059 0.055 0.000 0.980 214 L HN 0.324 nan 8.230 nan 0.000 0.448 215 S N -1.934 113.691 115.700 -0.125 0.000 2.605 215 S HA 0.048 4.518 4.470 0.000 0.000 0.217 215 S C 1.253 175.780 174.600 -0.122 0.000 0.958 215 S CA -0.209 57.877 58.200 -0.190 0.000 0.919 215 S CB 0.220 63.175 63.200 -0.408 0.000 0.780 215 S HN 0.325 nan 8.310 nan 0.000 0.507 216 Q N 0.464 120.214 119.800 -0.084 0.000 2.135 216 Q HA 0.383 4.723 4.340 0.000 0.000 0.222 216 Q C -0.793 175.161 176.000 -0.078 0.000 0.808 216 Q CA -0.100 55.571 55.803 -0.220 0.000 1.049 216 Q CB 0.496 28.851 28.738 -0.637 0.000 1.168 216 Q HN 0.527 nan 8.270 nan 0.000 0.483 217 C N -0.374 118.937 119.300 0.018 0.000 2.408 217 C HA 0.679 5.139 4.460 0.000 0.000 0.321 217 C C 1.296 176.292 174.990 0.010 0.000 1.245 217 C CA -0.299 58.754 59.018 0.059 0.000 1.523 217 C CB 1.690 29.488 27.740 0.096 0.000 2.178 217 C HN 0.326 nan 8.230 nan 0.000 0.488 218 S N 0.402 116.105 115.700 0.004 0.000 2.658 218 S HA 0.068 4.539 4.470 0.000 0.000 0.277 218 S C 1.063 175.652 174.600 -0.018 0.000 1.078 218 S CA -0.128 58.064 58.200 -0.013 0.000 1.124 218 S CB 0.090 63.278 63.200 -0.020 0.000 1.016 218 S HN 0.762 nan 8.310 nan 0.000 0.543 219 K N 1.761 122.155 120.400 -0.010 0.000 2.551 219 K HA 0.293 4.613 4.320 0.000 0.000 0.204 219 K C -0.389 176.176 176.600 -0.059 0.000 1.033 219 K CA 0.044 56.316 56.287 -0.025 0.000 1.187 219 K CB -0.084 32.413 32.500 -0.004 0.000 0.900 219 K HN 0.288 nan 8.250 nan 0.000 0.499 220 L N 1.595 122.780 121.223 -0.063 0.000 2.416 220 L HA 0.005 4.345 4.340 0.000 0.000 0.272 220 L C 1.319 178.077 176.870 -0.187 0.000 1.161 220 L CA 0.242 55.012 54.840 -0.116 0.000 0.845 220 L CB 0.829 42.846 42.059 -0.071 0.000 1.119 220 L HN 0.259 nan 8.230 nan 0.000 0.464 221 Q N 1.546 121.148 119.800 -0.329 0.000 2.442 221 Q HA 0.210 4.550 4.340 0.000 0.000 0.228 221 Q C -0.321 175.416 176.000 -0.438 0.000 0.902 221 Q CA 0.299 55.881 55.803 -0.368 0.000 0.933 221 Q CB 0.817 29.271 28.738 -0.474 0.000 1.071 221 Q HN 0.599 nan 8.270 nan 0.000 0.562 222 N N 0.997 119.347 118.700 -0.584 0.000 2.519 222 N HA 0.380 5.120 4.740 0.000 0.000 0.286 222 N C -1.843 173.362 175.510 -0.510 0.000 1.079 222 N CA -0.245 52.311 53.050 -0.824 0.000 0.878 222 N CB 2.577 40.149 38.487 -1.524 0.000 1.375 222 N HN 0.011 nan 8.380 nan 0.000 0.514 223 L N 0.894 121.986 121.223 -0.218 0.000 2.381 223 L HA 0.673 5.014 4.340 0.000 0.000 0.268 223 L C -0.632 176.413 176.870 0.293 0.000 0.997 223 L CA -0.318 54.578 54.840 0.094 0.000 0.818 223 L CB 2.184 44.268 42.059 0.041 0.000 1.310 223 L HN 0.401 nan 8.230 nan 0.000 0.416 224 S N 4.662 120.562 115.700 0.333 0.000 2.605 224 S HA 0.607 5.077 4.470 0.000 0.000 0.308 224 S C -0.366 174.315 174.600 0.136 0.000 1.113 224 S CA -0.557 57.793 58.200 0.249 0.000 1.049 224 S CB 0.613 63.934 63.200 0.202 0.000 1.001 224 S HN 0.707 nan 8.310 nan 0.000 0.480 225 L N 3.628 124.921 121.223 0.116 0.000 3.202 225 L HA 0.387 4.727 4.340 0.000 0.000 0.278 225 L C 0.668 177.590 176.870 0.087 0.000 1.268 225 L CA -0.173 54.721 54.840 0.090 0.000 1.034 225 L CB 0.336 42.452 42.059 0.096 0.000 1.407 225 L HN 0.687 nan 8.230 nan 0.000 0.581 226 E N 1.498 121.745 120.200 0.078 0.000 2.585 226 E HA 0.091 4.441 4.350 0.000 0.000 0.252 226 E C 1.045 177.676 176.600 0.052 0.000 0.981 226 E CA 0.893 57.336 56.400 0.073 0.000 0.943 226 E CB 0.356 30.088 29.700 0.054 0.000 0.923 226 E HN 0.439 nan 8.360 nan 0.000 0.486 227 G N 4.316 113.160 108.800 0.074 0.000 2.182 227 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 227 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 227 G C -0.223 174.720 174.900 0.071 0.000 1.042 227 G CA 0.219 45.363 45.100 0.073 0.000 0.775 227 G HN 0.468 nan 8.290 nan 0.000 0.501 228 L N -0.388 120.885 121.223 0.084 0.000 2.356 228 L HA 0.585 4.925 4.340 0.000 0.000 0.277 228 L C 0.657 177.591 176.870 0.108 0.000 0.996 228 L CA -1.429 53.462 54.840 0.085 0.000 0.822 228 L CB 1.751 43.856 42.059 0.076 0.000 1.256 228 L HN 0.184 nan 8.230 nan 0.000 0.413 229 R N 3.188 123.753 120.500 0.110 0.000 2.537 229 R HA 0.502 4.842 4.340 0.000 0.000 0.280 229 R C -1.052 175.327 176.300 0.131 0.000 1.058 229 R CA 0.588 56.757 56.100 0.115 0.000 1.057 229 R CB 0.270 30.640 30.300 0.118 0.000 0.973 229 R HN 0.575 nan 8.270 nan 0.000 0.438 230 L N 1.768 123.093 121.223 0.170 0.000 2.563 230 L HA 0.683 5.023 4.340 0.000 0.000 0.255 230 L C -0.349 176.641 176.870 0.199 0.000 1.444 230 L CA -0.958 54.004 54.840 0.204 0.000 1.526 230 L CB 1.583 43.819 42.059 0.294 0.000 1.929 230 L HN 0.904 nan 8.230 nan 0.000 0.563 231 S N -2.699 113.129 115.700 0.213 0.000 2.597 231 S HA 0.193 4.663 4.470 0.000 0.000 0.274 231 S C -0.603 174.088 174.600 0.152 0.000 1.132 231 S CA -0.749 57.556 58.200 0.175 0.000 0.835 231 S CB 1.291 64.540 63.200 0.082 0.000 1.092 231 S HN 0.554 nan 8.310 nan 0.000 0.457 232 D N 1.720 122.211 120.400 0.151 0.000 2.154 232 D HA -0.037 4.604 4.640 0.000 0.000 0.190 232 D C -1.018 175.303 176.300 0.034 0.000 1.003 232 D CA 2.134 56.194 54.000 0.101 0.000 0.849 232 D CB -1.667 39.190 40.800 0.096 0.000 0.942 232 D HN 0.501 nan 8.370 nan 0.000 0.446 233 P HA -0.114 nan 4.420 nan 0.000 0.216 233 P C 1.604 178.914 177.300 0.017 0.000 1.150 233 P CA 0.939 63.955 63.100 -0.139 0.000 0.843 233 P CB 0.051 31.493 31.700 -0.430 0.000 0.787 234 I N -1.469 119.147 120.570 0.076 0.000 2.193 234 I HA -0.181 3.989 4.170 0.000 0.000 0.240 234 I C 2.161 178.336 176.117 0.097 0.000 1.084 234 I CA 1.263 62.688 61.300 0.207 0.000 1.365 234 I CB -0.837 37.261 38.000 0.163 0.000 1.064 234 I HN -0.196 nan 8.210 nan 0.000 0.410 235 V N 1.519 121.437 119.914 0.007 0.000 2.380 235 V HA -0.297 3.823 4.120 0.000 0.000 0.251 235 V C 2.151 178.214 176.094 -0.052 0.000 1.063 235 V CA 1.889 64.122 62.300 -0.112 0.000 1.055 235 V CB -0.900 30.753 31.823 -0.283 0.000 0.657 235 V HN 0.466 nan 8.190 nan 0.000 0.455 236 N N 0.110 118.814 118.700 0.005 0.000 2.188 236 N HA -0.117 4.623 4.740 0.000 0.000 0.184 236 N C 1.873 177.404 175.510 0.035 0.000 1.018 236 N CA 1.882 54.942 53.050 0.017 0.000 0.858 236 N CB -0.398 38.109 38.487 0.032 0.000 0.989 236 N HN 0.508 nan 8.380 nan 0.000 0.426 237 T N 1.783 116.385 114.554 0.080 0.000 2.915 237 T HA 0.035 4.385 4.350 0.000 0.000 0.269 237 T C 2.084 176.796 174.700 0.021 0.000 1.071 237 T CA 0.350 62.487 62.100 0.061 0.000 1.132 237 T CB -0.047 68.864 68.868 0.071 0.000 0.878 237 T HN 0.166 nan 8.240 nan 0.000 0.479 238 L N 0.752 121.982 121.223 0.012 0.000 2.201 238 L HA -0.049 4.291 4.340 0.000 0.000 0.212 238 L C 3.013 179.871 176.870 -0.020 0.000 1.105 238 L CA 0.833 55.668 54.840 -0.010 0.000 0.775 238 L CB -0.667 41.373 42.059 -0.032 0.000 0.913 238 L HN 0.280 nan 8.230 nan 0.000 0.440 239 A N 0.433 123.241 122.820 -0.021 0.000 1.986 239 A HA -0.266 4.054 4.320 0.000 0.000 0.220 239 A C 2.226 179.800 177.584 -0.016 0.000 1.171 239 A CA 1.800 53.824 52.037 -0.021 0.000 0.640 239 A CB -0.365 18.625 19.000 -0.016 0.000 0.811 239 A HN 0.383 nan 8.150 nan 0.000 0.451 240 K N -0.067 120.326 120.400 -0.012 0.000 2.113 240 K HA -0.163 4.157 4.320 0.000 0.000 0.208 240 K C -0.059 176.529 176.600 -0.019 0.000 1.047 240 K CA 1.417 57.696 56.287 -0.014 0.000 0.928 240 K CB -0.362 32.130 32.500 -0.014 0.000 0.716 240 K HN 0.517 nan 8.250 nan 0.000 0.446 241 N N 1.106 119.792 118.700 -0.023 0.000 3.178 241 N HA -0.015 4.726 4.740 0.000 0.000 0.300 241 N C 0.479 175.966 175.510 -0.038 0.000 1.242 241 N CA -0.068 52.962 53.050 -0.033 0.000 1.192 241 N CB 0.527 38.992 38.487 -0.037 0.000 1.463 241 N HN 0.126 nan 8.380 nan 0.000 0.539 242 S N -0.239 115.442 115.700 -0.031 0.000 2.442 242 S HA -0.099 4.371 4.470 0.000 0.000 0.236 242 S C 1.298 175.876 174.600 -0.038 0.000 1.007 242 S CA 0.530 58.712 58.200 -0.029 0.000 0.965 242 S CB -0.012 63.176 63.200 -0.021 0.000 0.773 242 S HN 0.370 nan 8.310 nan 0.000 0.504 243 N N 1.405 120.076 118.700 -0.047 0.000 2.449 243 N HA 0.224 4.965 4.740 0.000 0.000 0.191 243 N C -0.116 175.343 175.510 -0.084 0.000 1.161 243 N CA 0.053 53.068 53.050 -0.059 0.000 0.863 243 N CB -0.297 38.154 38.487 -0.060 0.000 0.980 243 N HN 0.489 nan 8.380 nan 0.000 0.458 244 L N 0.977 122.150 121.223 -0.083 0.000 2.584 244 L HA -0.046 4.294 4.340 0.000 0.000 0.272 244 L C 1.436 178.243 176.870 -0.105 0.000 1.195 244 L CA -0.084 54.692 54.840 -0.107 0.000 0.920 244 L CB 0.803 42.814 42.059 -0.081 0.000 1.173 244 L HN -0.083 nan 8.230 nan 0.000 0.489 245 V N 3.751 123.575 119.914 -0.150 0.000 2.922 245 V HA 0.120 4.240 4.120 0.000 0.000 0.242 245 V C 0.719 176.733 176.094 -0.134 0.000 1.094 245 V CA 0.790 63.011 62.300 -0.132 0.000 1.106 245 V CB 0.087 31.819 31.823 -0.153 0.000 0.799 245 V HN 0.700 nan 8.190 nan 0.000 0.474 246 R N 0.408 120.784 120.500 -0.206 0.000 2.514 246 R HA 0.593 4.933 4.340 0.000 0.000 0.296 246 R C -1.810 174.419 176.300 -0.117 0.000 1.012 246 R CA -0.514 55.491 56.100 -0.158 0.000 0.897 246 R CB 2.419 32.563 30.300 -0.260 0.000 1.184 246 R HN 0.127 nan 8.270 nan 0.000 0.440 247 L N 2.646 123.872 121.223 0.005 0.000 2.381 247 L HA 0.503 4.843 4.340 0.000 0.000 0.274 247 L C -1.327 175.619 176.870 0.126 0.000 0.988 247 L CA -0.448 54.422 54.840 0.051 0.000 0.824 247 L CB 1.904 43.976 42.059 0.021 0.000 1.263 247 L HN 0.470 nan 8.230 nan 0.000 0.410 248 N N 5.452 124.255 118.700 0.172 0.000 2.479 248 N HA 0.405 5.145 4.740 0.000 0.000 0.261 248 N C -0.841 174.761 175.510 0.154 0.000 0.979 248 N CA -0.262 52.895 53.050 0.179 0.000 0.930 248 N CB 1.100 39.711 38.487 0.205 0.000 1.172 248 N HN 0.800 nan 8.380 nan 0.000 0.499 249 L N 1.421 122.742 121.223 0.164 0.000 3.202 249 L HA 0.239 4.579 4.340 0.000 0.000 0.278 249 L C 0.692 177.684 176.870 0.203 0.000 1.268 249 L CA -0.257 54.693 54.840 0.183 0.000 1.034 249 L CB 0.372 42.553 42.059 0.204 0.000 1.407 249 L HN 0.364 nan 8.230 nan 0.000 0.581 250 S N 0.259 116.066 115.700 0.177 0.000 2.537 250 S HA 0.315 4.785 4.470 0.000 0.000 0.286 250 S C 1.424 176.112 174.600 0.146 0.000 1.299 250 S CA 1.021 59.330 58.200 0.180 0.000 1.067 250 S CB 0.597 63.903 63.200 0.177 0.000 0.864 250 S HN 0.744 nan 8.310 nan 0.000 0.494 251 G N 3.367 112.253 108.800 0.142 0.000 2.184 251 G HA2 -0.276 3.685 3.960 0.000 0.000 0.264 251 G HA3 -0.276 3.685 3.960 0.000 0.000 0.264 251 G C 0.543 175.455 174.900 0.019 0.000 0.975 251 G CA 0.206 45.379 45.100 0.123 0.000 0.642 251 G HN 0.903 nan 8.290 nan 0.000 0.536 252 C N 1.018 120.329 119.300 0.019 0.000 2.639 252 C HA 0.777 5.237 4.460 0.000 0.000 0.360 252 C C 1.193 176.014 174.990 -0.283 0.000 1.351 252 C CA 0.601 59.632 59.018 0.022 0.000 2.408 252 C CB 0.997 28.886 27.740 0.249 0.000 2.517 252 C HN 1.373 nan 8.230 nan 0.000 0.696 253 S N -1.064 114.478 115.700 -0.263 0.000 2.727 253 S HA 0.722 5.192 4.470 0.000 0.000 0.278 253 S C 0.004 174.473 174.600 -0.218 0.000 1.186 253 S CA 0.297 58.156 58.200 -0.569 0.000 0.836 253 S CB 0.858 63.517 63.200 -0.902 0.000 1.186 253 S HN 2.431 nan 8.310 nan 0.000 0.499 254 G N 0.083 108.754 108.800 -0.215 0.000 2.141 254 G HA2 -0.088 3.872 3.960 0.000 0.000 0.242 254 G HA3 -0.088 3.872 3.960 0.000 0.000 0.242 254 G C -0.262 174.730 174.900 0.152 0.000 0.982 254 G CA 0.412 45.519 45.100 0.012 0.000 0.662 254 G HN 1.806 nan 8.290 nan 0.000 0.527 255 F N 0.304 120.327 119.950 0.121 0.000 2.576 255 F HA 0.851 5.379 4.527 0.001 0.000 0.313 255 F C 0.340 176.288 175.800 0.246 0.000 1.078 255 F CA -0.960 57.131 58.000 0.151 0.000 0.921 255 F CB 0.979 40.054 39.000 0.126 0.000 1.232 255 F HN 0.362 nan 8.300 nan 0.000 0.459 256 S N 0.519 116.460 115.700 0.401 0.000 2.634 256 S HA 0.150 4.621 4.470 0.000 0.000 0.261 256 S C 0.846 175.366 174.600 -0.133 0.000 1.271 256 S CA -0.035 58.278 58.200 0.188 0.000 0.985 256 S CB 0.844 64.209 63.200 0.276 0.000 0.968 256 S HN 0.850 nan 8.310 nan 0.000 0.568 257 E N 0.396 120.076 120.200 -0.866 0.000 2.427 257 E HA -0.070 4.280 4.350 0.000 0.000 0.196 257 E C 0.992 177.172 176.600 -0.700 0.000 1.028 257 E CA 0.670 56.451 56.400 -1.032 0.000 0.864 257 E CB -0.574 28.359 29.700 -1.279 0.000 0.813 257 E HN 0.741 nan 8.360 nan 0.000 0.514 258 F N 1.675 121.508 119.950 -0.195 0.000 2.262 258 F HA 0.236 4.763 4.527 0.000 0.000 0.292 258 F C 2.724 178.459 175.800 -0.109 0.000 1.081 258 F CA 0.689 58.602 58.000 -0.146 0.000 1.355 258 F CB -0.378 38.562 39.000 -0.100 0.000 1.069 258 F HN 0.088 nan 8.300 nan 0.000 0.506 259 A N 0.292 123.191 122.820 0.131 0.000 1.930 259 A HA -0.110 4.210 4.320 0.000 0.000 0.217 259 A C 2.056 179.605 177.584 -0.058 0.000 1.175 259 A CA 1.228 53.296 52.037 0.051 0.000 0.627 259 A CB -0.940 18.111 19.000 0.085 0.000 0.815 259 A HN 0.352 nan 8.150 nan 0.000 0.443 260 L N 0.041 121.228 121.223 -0.059 0.000 2.083 260 L HA -0.209 4.132 4.340 0.000 0.000 0.209 260 L C 2.419 179.195 176.870 -0.157 0.000 1.083 260 L CA 2.698 57.462 54.840 -0.127 0.000 0.752 260 L CB -0.818 41.247 42.059 0.010 0.000 0.899 260 L HN 0.601 nan 8.230 nan 0.000 0.433 261 Q N -1.203 118.469 119.800 -0.214 0.000 2.096 261 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 261 Q C 2.137 178.023 176.000 -0.191 0.000 0.982 261 Q CA 2.499 58.107 55.803 -0.325 0.000 0.850 261 Q CB -0.225 28.265 28.738 -0.413 0.000 0.901 261 Q HN 0.690 nan 8.270 nan 0.000 0.422 262 T N -0.767 113.727 114.554 -0.101 0.000 2.985 262 T HA -0.102 4.249 4.350 0.000 0.000 0.266 262 T C 1.725 176.398 174.700 -0.045 0.000 1.076 262 T CA 0.867 62.937 62.100 -0.050 0.000 1.135 262 T CB -0.128 68.728 68.868 -0.021 0.000 0.890 262 T HN 0.303 nan 8.240 nan 0.000 0.480 263 L N 0.763 121.944 121.223 -0.069 0.000 2.005 263 L HA 0.261 4.601 4.340 0.000 0.000 0.207 263 L C 2.369 179.214 176.870 -0.043 0.000 1.072 263 L CA 1.613 56.412 54.840 -0.067 0.000 0.744 263 L CB -0.765 41.225 42.059 -0.116 0.000 0.895 263 L HN 0.306 nan 8.230 nan 0.000 0.433 264 L N -1.020 120.178 121.223 -0.042 0.000 2.046 264 L HA -0.186 4.154 4.340 0.000 0.000 0.208 264 L C 2.526 179.418 176.870 0.036 0.000 1.077 264 L CA 1.354 56.196 54.840 0.003 0.000 0.747 264 L CB -0.740 41.331 42.059 0.021 0.000 0.896 264 L HN 0.264 nan 8.230 nan 0.000 0.432 265 S N -0.737 114.990 115.700 0.046 0.000 2.370 265 S HA -0.228 4.242 4.470 0.000 0.000 0.226 265 S C 2.207 176.828 174.600 0.034 0.000 1.033 265 S CA 1.810 60.056 58.200 0.077 0.000 1.011 265 S CB -0.236 63.014 63.200 0.084 0.000 0.852 265 S HN 0.427 nan 8.310 nan 0.000 0.457 266 S N -0.067 115.640 115.700 0.011 0.000 2.402 266 S HA -0.064 4.406 4.470 0.000 0.000 0.229 266 S C 0.904 175.501 174.600 -0.005 0.000 1.021 266 S CA 0.613 58.813 58.200 0.000 0.000 0.974 266 S CB -0.345 62.850 63.200 -0.009 0.000 0.800 266 S HN 0.579 nan 8.310 nan 0.000 0.484 267 C N 3.497 122.793 119.300 -0.007 0.000 2.484 267 C HA 0.407 4.867 4.460 0.000 0.000 0.494 267 C C 1.837 176.824 174.990 -0.005 0.000 1.052 267 C CA -0.326 58.685 59.018 -0.013 0.000 1.307 267 C CB -1.479 26.249 27.740 -0.019 0.000 1.464 267 C HN 0.696 nan 8.230 nan 0.000 0.564 268 S N 1.094 116.791 115.700 -0.004 0.000 2.603 268 S HA -0.120 4.350 4.470 0.000 0.000 0.229 268 S C 1.383 175.979 174.600 -0.007 0.000 0.972 268 S CA 0.276 58.476 58.200 -0.001 0.000 0.935 268 S CB -0.270 62.930 63.200 -0.001 0.000 0.769 268 S HN 0.905 nan 8.310 nan 0.000 0.536 269 R N -0.255 120.236 120.500 -0.015 0.000 2.596 269 R HA 0.458 4.798 4.340 0.000 0.000 0.369 269 R C -0.229 176.057 176.300 -0.024 0.000 1.042 269 R CA -0.709 55.379 56.100 -0.019 0.000 1.120 269 R CB -0.369 29.915 30.300 -0.026 0.000 1.353 269 R HN 0.242 nan 8.270 nan 0.000 0.564 270 L N 2.172 123.384 121.223 -0.018 0.000 2.540 270 L HA 0.016 4.356 4.340 0.000 0.000 0.276 270 L C 0.620 177.486 176.870 -0.007 0.000 1.212 270 L CA 0.925 55.755 54.840 -0.018 0.000 0.893 270 L CB 1.091 43.148 42.059 -0.003 0.000 1.138 270 L HN 0.196 nan 8.230 nan 0.000 0.491 271 D N 1.839 122.230 120.400 -0.014 0.000 2.725 271 D HA 0.083 4.723 4.640 0.000 0.000 0.269 271 D C -0.267 176.043 176.300 0.017 0.000 1.018 271 D CA 0.664 54.663 54.000 -0.001 0.000 0.956 271 D CB 0.477 41.267 40.800 -0.016 0.000 1.141 271 D HN 0.670 nan 8.370 nan 0.000 0.478 272 E N 0.047 120.253 120.200 0.010 0.000 2.158 272 E HA 0.451 4.801 4.350 0.000 0.000 0.271 272 E C -1.203 175.429 176.600 0.054 0.000 0.911 272 E CA -0.791 55.630 56.400 0.034 0.000 0.767 272 E CB 2.604 32.327 29.700 0.038 0.000 1.120 272 E HN 0.027 nan 8.360 nan 0.000 0.405 273 L N 3.586 124.855 121.223 0.078 0.000 2.446 273 L HA 0.320 4.660 4.340 0.000 0.000 0.268 273 L C -1.386 175.560 176.870 0.127 0.000 0.975 273 L CA -0.235 54.662 54.840 0.096 0.000 0.848 273 L CB 1.466 43.578 42.059 0.089 0.000 1.225 273 L HN 0.471 nan 8.230 nan 0.000 0.410 274 N N 4.632 123.418 118.700 0.144 0.000 2.609 274 N HA 0.335 5.075 4.740 0.000 0.000 0.234 274 N C -0.805 174.822 175.510 0.195 0.000 1.001 274 N CA -0.466 52.684 53.050 0.167 0.000 0.926 274 N CB 0.732 39.316 38.487 0.162 0.000 1.130 274 N HN 0.654 nan 8.380 nan 0.000 0.510 275 L N 3.875 125.235 121.223 0.230 0.000 3.030 275 L HA 0.331 4.671 4.340 0.000 0.000 0.252 275 L C -0.368 176.728 176.870 0.377 0.000 1.316 275 L CA -0.307 54.715 54.840 0.303 0.000 0.975 275 L CB -0.109 42.136 42.059 0.311 0.000 1.357 275 L HN 0.426 nan 8.230 nan 0.000 0.534 276 S N -2.074 113.791 115.700 0.275 0.000 2.608 276 S HA 0.543 5.013 4.470 0.000 0.000 0.291 276 S C -0.312 174.350 174.600 0.103 0.000 1.146 276 S CA -0.389 57.901 58.200 0.150 0.000 1.043 276 S CB 0.438 63.730 63.200 0.153 0.000 1.037 276 S HN 0.409 nan 8.310 nan 0.000 0.520 277 W N -0.448 120.625 121.300 -0.377 0.000 5.770 277 W HA -0.204 4.456 4.660 -0.001 0.000 0.389 277 W C -0.275 176.080 176.519 -0.273 0.000 1.469 277 W CA -0.504 56.628 57.345 -0.354 0.000 0.975 277 W CB -2.334 27.032 29.460 -0.157 0.000 2.622 277 W HN 0.674 nan 8.180 nan 0.000 1.500 278 C N 2.565 121.688 119.300 -0.296 0.000 2.311 278 C HA 0.129 4.589 4.460 0.000 0.000 0.357 278 C C 2.171 176.703 174.990 -0.763 0.000 1.086 278 C CA -0.211 58.382 59.018 -0.708 0.000 1.486 278 C CB -2.145 24.810 27.740 -1.308 0.000 1.974 278 C HN 0.416 nan 8.230 nan 0.000 0.508 279 F N 0.637 120.437 119.950 -0.250 0.000 2.373 279 F HA -0.112 4.415 4.527 0.001 0.000 0.300 279 F C 1.490 177.175 175.800 -0.191 0.000 1.080 279 F CA 1.562 59.476 58.000 -0.143 0.000 1.417 279 F CB -0.804 38.176 39.000 -0.034 0.000 1.070 279 F HN 0.427 nan 8.300 nan 0.000 0.546 280 D N 0.003 119.949 120.400 -0.758 0.000 2.264 280 D HA -0.041 4.600 4.640 0.000 0.000 0.208 280 D C 0.433 176.544 176.300 -0.315 0.000 0.966 280 D CA 0.880 54.582 54.000 -0.497 0.000 0.864 280 D CB -0.077 40.269 40.800 -0.756 0.000 0.933 280 D HN 0.319 nan 8.370 nan 0.000 0.499 281 F N -1.275 118.398 119.950 -0.461 0.000 2.594 281 F HA 0.582 5.109 4.527 0.000 0.000 0.335 281 F C 0.508 176.111 175.800 -0.329 0.000 1.058 281 F CA -1.354 56.238 58.000 -0.680 0.000 0.981 281 F CB 0.151 38.090 39.000 -1.768 0.000 1.289 281 F HN -0.271 nan 8.300 nan 0.000 0.490 282 T N -1.910 112.673 114.554 0.049 0.000 2.867 282 T HA 0.313 4.664 4.350 0.000 0.000 0.286 282 T C 0.742 175.474 174.700 0.053 0.000 1.022 282 T CA 0.066 62.232 62.100 0.110 0.000 0.933 282 T CB 0.561 69.500 68.868 0.118 0.000 1.280 282 T HN 0.738 nan 8.240 nan 0.000 0.566 283 E N 0.443 120.658 120.200 0.024 0.000 2.033 283 E HA -0.190 4.161 4.350 0.000 0.000 0.199 283 E C 2.248 178.790 176.600 -0.096 0.000 1.011 283 E CA 1.435 57.818 56.400 -0.027 0.000 0.815 283 E CB -0.247 29.445 29.700 -0.013 0.000 0.755 283 E HN 0.619 nan 8.360 nan 0.000 0.451 284 K N 0.160 120.502 120.400 -0.097 0.000 2.107 284 K HA -0.243 4.077 4.320 0.000 0.000 0.211 284 K C 2.067 178.460 176.600 -0.344 0.000 1.049 284 K CA 1.909 58.072 56.287 -0.208 0.000 0.927 284 K CB -0.341 32.013 32.500 -0.243 0.000 0.714 284 K HN 0.263 nan 8.250 nan 0.000 0.452 285 H N -0.408 118.353 119.070 -0.515 0.000 2.389 285 H HA -0.051 4.506 4.556 0.001 0.000 0.299 285 H C 2.015 176.883 175.328 -0.767 0.000 1.081 285 H CA 1.157 56.695 56.048 -0.851 0.000 1.345 285 H CB -0.105 28.597 29.762 -1.767 0.000 1.393 285 H HN -0.074 nan 8.280 nan 0.000 0.520 286 V N 0.682 120.321 119.914 -0.458 0.000 2.453 286 V HA -0.224 3.896 4.120 0.000 0.000 0.247 286 V C 2.051 178.028 176.094 -0.196 0.000 1.048 286 V CA 1.655 63.752 62.300 -0.338 0.000 1.049 286 V CB -0.381 31.306 31.823 -0.227 0.000 0.672 286 V HN 0.488 nan 8.190 nan 0.000 0.457 287 Q N -0.341 119.357 119.800 -0.171 0.000 2.016 287 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 287 Q C 2.403 178.350 176.000 -0.090 0.000 0.978 287 Q CA 1.772 57.510 55.803 -0.107 0.000 0.833 287 Q CB -0.504 28.174 28.738 -0.099 0.000 0.895 287 Q HN 0.497 nan 8.270 nan 0.000 0.427 288 V N 1.585 121.399 119.914 -0.167 0.000 2.324 288 V HA -0.351 3.769 4.120 0.000 0.000 0.250 288 V C 2.383 178.453 176.094 -0.042 0.000 1.060 288 V CA 1.957 64.172 62.300 -0.141 0.000 1.042 288 V CB -1.153 30.459 31.823 -0.351 0.000 0.650 288 V HN 0.448 nan 8.190 nan 0.000 0.450 289 A N 0.533 123.281 122.820 -0.120 0.000 1.859 289 A HA -0.209 4.111 4.320 0.000 0.000 0.217 289 A C 2.379 179.972 177.584 0.015 0.000 1.198 289 A CA 2.830 54.834 52.037 -0.054 0.000 0.629 289 A CB -0.930 18.013 19.000 -0.095 0.000 0.830 289 A HN 0.728 nan 8.150 nan 0.000 0.446 290 V N -2.872 117.044 119.914 0.002 0.000 2.667 290 V HA 0.123 4.243 4.120 0.000 0.000 0.252 290 V C 2.396 178.498 176.094 0.014 0.000 1.065 290 V CA 1.652 63.962 62.300 0.018 0.000 1.083 290 V CB -1.232 30.595 31.823 0.007 0.000 0.692 290 V HN 0.544 nan 8.190 nan 0.000 0.468 291 A N -0.317 122.525 122.820 0.036 0.000 2.119 291 A HA 0.027 4.347 4.320 0.000 0.000 0.216 291 A C 1.643 179.102 177.584 -0.209 0.000 1.152 291 A CA 1.434 53.447 52.037 -0.040 0.000 0.708 291 A CB -0.579 18.430 19.000 0.015 0.000 0.805 291 A HN 0.782 nan 8.150 nan 0.000 0.460 292 H N -2.230 116.819 119.070 -0.035 0.000 3.230 292 H HA 0.319 4.875 4.556 0.000 0.000 0.259 292 H C -0.278 175.040 175.328 -0.017 0.000 1.195 292 H CA -0.568 55.464 56.048 -0.027 0.000 1.112 292 H CB 0.229 29.969 29.762 -0.037 0.000 1.638 292 H HN 0.125 nan 8.280 nan 0.000 0.624 293 V N 1.345 121.309 119.914 0.084 0.000 2.715 293 V HA 0.012 4.132 4.120 0.000 0.000 0.299 293 V C 0.974 177.092 176.094 0.040 0.000 1.054 293 V CA -0.214 62.121 62.300 0.060 0.000 1.077 293 V CB 1.466 33.323 31.823 0.057 0.000 0.972 293 V HN 0.420 nan 8.190 nan 0.000 0.484 294 S N 2.886 118.606 115.700 0.034 0.000 2.552 294 S HA -0.000 4.470 4.470 0.000 0.000 0.289 294 S C 1.206 175.819 174.600 0.021 0.000 1.304 294 S CA -0.173 58.040 58.200 0.021 0.000 1.063 294 S CB 0.255 63.464 63.200 0.015 0.000 0.848 294 S HN 0.822 nan 8.310 nan 0.000 0.499 295 E N 2.188 122.396 120.200 0.014 0.000 2.333 295 E HA -0.124 4.226 4.350 0.000 0.000 0.198 295 E C 1.765 178.378 176.600 0.021 0.000 1.007 295 E CA 1.462 57.874 56.400 0.019 0.000 0.845 295 E CB -0.239 29.469 29.700 0.013 0.000 0.766 295 E HN 0.946 nan 8.360 nan 0.000 0.507 296 T N -0.792 113.771 114.554 0.014 0.000 3.085 296 T HA -0.023 4.327 4.350 0.000 0.000 0.263 296 T C 0.887 175.597 174.700 0.017 0.000 1.127 296 T CA -0.283 61.822 62.100 0.008 0.000 1.103 296 T CB -0.170 68.697 68.868 -0.002 0.000 0.921 296 T HN -0.080 nan 8.240 nan 0.000 0.510 297 I N 3.845 124.433 120.570 0.030 0.000 2.775 297 I HA 0.151 4.321 4.170 0.000 0.000 0.290 297 I C 1.450 177.603 176.117 0.060 0.000 1.203 297 I CA 0.601 61.928 61.300 0.044 0.000 1.433 297 I CB 1.089 39.122 38.000 0.056 0.000 1.354 297 I HN 0.427 nan 8.210 nan 0.000 0.579 298 T N 2.864 117.460 114.554 0.070 0.000 2.966 298 T HA 0.290 4.640 4.350 0.000 0.000 0.254 298 T C 0.340 175.132 174.700 0.154 0.000 0.961 298 T CA -0.199 61.961 62.100 0.101 0.000 0.915 298 T CB 0.011 68.927 68.868 0.081 0.000 1.186 298 T HN 0.585 nan 8.240 nan 0.000 0.505 299 Q N 1.116 120.987 119.800 0.119 0.000 2.303 299 Q HA 0.650 4.990 4.340 0.000 0.000 0.267 299 Q C -2.134 173.937 176.000 0.118 0.000 1.011 299 Q CA -0.742 55.140 55.803 0.132 0.000 0.740 299 Q CB 2.631 31.365 28.738 -0.007 0.000 1.250 299 Q HN 0.318 nan 8.270 nan 0.000 0.458 300 L N 2.740 124.052 121.223 0.147 0.000 2.381 300 L HA 0.559 4.900 4.340 0.000 0.000 0.274 300 L C -1.493 175.466 176.870 0.149 0.000 0.988 300 L CA -0.260 54.662 54.840 0.137 0.000 0.824 300 L CB 1.754 43.891 42.059 0.131 0.000 1.263 300 L HN 0.444 nan 8.230 nan 0.000 0.410 301 N N 5.786 124.578 118.700 0.153 0.000 2.558 301 N HA 0.322 5.062 4.740 0.000 0.000 0.242 301 N C -1.095 174.525 175.510 0.184 0.000 0.979 301 N CA -0.206 52.940 53.050 0.159 0.000 0.931 301 N CB 0.910 39.493 38.487 0.161 0.000 1.122 301 N HN 0.808 nan 8.380 nan 0.000 0.508 302 L N 2.435 123.767 121.223 0.181 0.000 3.141 302 L HA 0.196 4.537 4.340 0.000 0.000 0.263 302 L C 0.522 177.480 176.870 0.148 0.000 1.312 302 L CA -0.235 54.768 54.840 0.271 0.000 1.012 302 L CB 0.017 42.239 42.059 0.271 0.000 1.408 302 L HN 0.413 nan 8.230 nan 0.000 0.559 303 S N -1.637 114.023 115.700 -0.067 0.000 2.617 303 S HA 0.632 5.103 4.470 0.000 0.000 0.269 303 S C 1.148 175.017 174.600 -1.218 0.000 1.292 303 S CA 0.355 58.348 58.200 -0.345 0.000 1.010 303 S CB 1.830 64.982 63.200 -0.079 0.000 0.944 303 S HN 0.545 nan 8.310 nan 0.000 0.536 304 G N -0.137 107.759 108.800 -1.506 0.000 2.176 304 G HA2 -0.200 3.760 3.960 0.000 0.000 0.232 304 G HA3 -0.200 3.760 3.960 0.000 0.000 0.232 304 G C -0.311 173.668 174.900 -1.534 0.000 0.986 304 G CA -0.042 43.502 45.100 -2.593 0.000 0.643 304 G HN 0.811 nan 8.290 nan 0.000 0.522 305 Y N 1.508 121.521 120.300 -0.477 0.000 2.841 305 Y HA 0.630 5.181 4.550 0.000 0.000 0.329 305 Y C 1.601 177.418 175.900 -0.137 0.000 1.062 305 Y CA -1.067 56.903 58.100 -0.216 0.000 1.281 305 Y CB 0.543 38.964 38.460 -0.064 0.000 1.147 305 Y HN 0.113 nan 8.280 nan 0.000 0.521 306 R N 1.554 122.023 120.500 -0.052 0.000 2.343 306 R HA -0.199 4.141 4.340 0.000 0.000 0.182 306 R C 1.893 178.217 176.300 0.039 0.000 0.893 306 R CA 1.776 57.871 56.100 -0.008 0.000 1.022 306 R CB -0.326 29.983 30.300 0.016 0.000 0.658 306 R HN 0.486 nan 8.270 nan 0.000 0.521 307 K N 0.765 121.195 120.400 0.050 0.000 2.519 307 K HA -0.022 4.298 4.320 0.000 0.000 0.196 307 K C 0.602 177.235 176.600 0.054 0.000 1.041 307 K CA 1.466 57.783 56.287 0.049 0.000 0.954 307 K CB -0.182 32.347 32.500 0.048 0.000 0.774 307 K HN 0.191 nan 8.250 nan 0.000 0.480 308 N N 0.169 118.916 118.700 0.077 0.000 2.336 308 N HA 0.044 4.784 4.740 0.000 0.000 0.189 308 N C -0.708 174.837 175.510 0.058 0.000 1.113 308 N CA 0.089 53.183 53.050 0.074 0.000 0.858 308 N CB 0.311 38.864 38.487 0.111 0.000 0.970 308 N HN 0.228 nan 8.380 nan 0.000 0.471 309 L N 2.240 123.506 121.223 0.070 0.000 2.337 309 L HA 0.303 4.643 4.340 0.000 0.000 0.269 309 L C -0.426 176.463 176.870 0.032 0.000 1.018 309 L CA -0.454 54.421 54.840 0.057 0.000 0.876 309 L CB 0.741 42.862 42.059 0.104 0.000 1.236 309 L HN -0.155 nan 8.230 nan 0.000 0.436 310 Q N 2.400 122.207 119.800 0.012 0.000 2.316 310 Q HA 0.126 4.467 4.340 0.000 0.000 0.215 310 Q C 0.756 176.749 176.000 -0.012 0.000 1.020 310 Q CA -0.203 55.599 55.803 -0.001 0.000 0.970 310 Q CB 0.953 29.685 28.738 -0.009 0.000 1.187 310 Q HN 0.619 nan 8.270 nan 0.000 0.546 311 K N 0.508 120.890 120.400 -0.029 0.000 2.057 311 K HA -0.157 4.164 4.320 0.000 0.000 0.206 311 K C 1.792 178.357 176.600 -0.058 0.000 1.050 311 K CA 1.634 57.888 56.287 -0.056 0.000 0.935 311 K CB -0.056 32.402 32.500 -0.070 0.000 0.715 311 K HN 0.626 nan 8.250 nan 0.000 0.439 312 S N 0.967 116.641 115.700 -0.044 0.000 2.402 312 S HA -0.176 4.294 4.470 0.000 0.000 0.233 312 S C 1.345 175.925 174.600 -0.034 0.000 1.030 312 S CA 1.591 59.767 58.200 -0.040 0.000 1.003 312 S CB -0.377 62.804 63.200 -0.031 0.000 0.813 312 S HN 0.342 nan 8.310 nan 0.000 0.477 313 D N 1.103 121.487 120.400 -0.027 0.000 2.269 313 D HA 0.077 4.717 4.640 0.000 0.000 0.208 313 D C 1.827 178.120 176.300 -0.011 0.000 0.963 313 D CA 0.450 54.439 54.000 -0.018 0.000 0.864 313 D CB -0.189 40.603 40.800 -0.013 0.000 0.936 313 D HN 0.376 nan 8.370 nan 0.000 0.505 314 L N 0.561 121.769 121.223 -0.025 0.000 2.131 314 L HA -0.111 4.229 4.340 0.000 0.000 0.206 314 L C 2.130 178.970 176.870 -0.051 0.000 1.087 314 L CA 0.729 55.550 54.840 -0.031 0.000 0.767 314 L CB -0.006 41.996 42.059 -0.095 0.000 0.917 314 L HN -0.089 nan 8.230 nan 0.000 0.441 315 S N -0.348 115.313 115.700 -0.065 0.000 2.351 315 S HA -0.207 4.263 4.470 0.000 0.000 0.220 315 S C 1.792 176.374 174.600 -0.029 0.000 1.035 315 S CA 2.000 60.166 58.200 -0.057 0.000 1.031 315 S CB -0.567 62.600 63.200 -0.055 0.000 0.928 315 S HN 0.491 nan 8.310 nan 0.000 0.433 316 T N 3.170 117.709 114.554 -0.025 0.000 2.620 316 T HA -0.163 4.188 4.350 0.000 0.000 0.267 316 T C 1.706 176.402 174.700 -0.007 0.000 1.044 316 T CA 1.408 63.496 62.100 -0.020 0.000 1.161 316 T CB -0.654 68.200 68.868 -0.023 0.000 0.862 316 T HN 0.213 nan 8.240 nan 0.000 0.438 317 L N 0.902 122.129 121.223 0.006 0.000 1.989 317 L HA -0.142 4.199 4.340 0.000 0.000 0.211 317 L C 2.528 179.422 176.870 0.040 0.000 1.071 317 L CA 1.608 56.466 54.840 0.031 0.000 0.749 317 L CB -0.451 41.641 42.059 0.055 0.000 0.890 317 L HN 0.168 nan 8.230 nan 0.000 0.431 318 V N -0.186 119.748 119.914 0.034 0.000 2.490 318 V HA -0.285 3.836 4.120 0.000 0.000 0.250 318 V C 2.655 178.770 176.094 0.035 0.000 1.061 318 V CA 1.950 64.277 62.300 0.044 0.000 1.064 318 V CB -0.773 31.060 31.823 0.017 0.000 0.670 318 V HN 0.479 nan 8.190 nan 0.000 0.461 319 R N 0.177 120.685 120.500 0.014 0.000 2.066 319 R HA -0.091 4.249 4.340 0.000 0.000 0.232 319 R C 2.506 178.814 176.300 0.013 0.000 1.131 319 R CA 1.439 57.545 56.100 0.010 0.000 0.955 319 R CB -0.085 30.211 30.300 -0.005 0.000 0.851 319 R HN 0.429 nan 8.270 nan 0.000 0.432 320 R N -1.240 119.265 120.500 0.007 0.000 2.240 320 R HA 0.081 4.422 4.340 0.000 0.000 0.203 320 R C 0.202 176.515 176.300 0.023 0.000 1.011 320 R CA 0.342 56.444 56.100 0.003 0.000 1.007 320 R CB 0.407 30.697 30.300 -0.017 0.000 0.911 320 R HN 0.152 nan 8.270 nan 0.000 0.468 321 C N 1.712 121.037 119.300 0.042 0.000 3.002 321 C HA 0.265 4.726 4.460 0.000 0.000 0.248 321 C C -1.413 173.630 174.990 0.088 0.000 1.153 321 C CA -1.300 57.754 59.018 0.061 0.000 1.502 321 C CB 1.416 29.195 27.740 0.066 0.000 1.805 321 C HN 0.247 nan 8.230 nan 0.000 0.450 322 P HA -0.044 nan 4.420 nan 0.000 0.236 322 P C 0.557 177.988 177.300 0.218 0.000 1.177 322 P CA 1.134 64.320 63.100 0.144 0.000 0.773 322 P CB 0.282 32.063 31.700 0.136 0.000 0.878 323 N N 0.193 118.984 118.700 0.152 0.000 2.314 323 N HA 0.099 4.839 4.740 0.000 0.000 0.200 323 N C 0.595 176.187 175.510 0.137 0.000 1.135 323 N CA 0.022 53.146 53.050 0.123 0.000 0.835 323 N CB 0.109 38.605 38.487 0.016 0.000 0.989 323 N HN 0.292 nan 8.380 nan 0.000 0.478 324 L N 1.203 122.524 121.223 0.163 0.000 2.534 324 L HA 0.023 4.363 4.340 0.000 0.000 0.271 324 L C 1.380 178.357 176.870 0.178 0.000 1.178 324 L CA -0.161 54.775 54.840 0.161 0.000 0.907 324 L CB 0.894 43.044 42.059 0.151 0.000 1.164 324 L HN -0.108 nan 8.230 nan 0.000 0.482 325 V N 1.533 121.566 119.914 0.198 0.000 3.212 325 V HA 0.044 4.165 4.120 0.000 0.000 0.244 325 V C 0.032 176.202 176.094 0.127 0.000 1.151 325 V CA 0.380 62.792 62.300 0.187 0.000 1.119 325 V CB -0.139 31.847 31.823 0.272 0.000 0.838 325 V HN 0.676 nan 8.190 nan 0.000 0.470 326 H N 0.223 119.383 119.070 0.151 0.000 2.505 326 H HA 0.738 5.294 4.556 0.000 0.000 0.338 326 H C -1.092 174.295 175.328 0.098 0.000 1.057 326 H CA -0.520 55.618 56.048 0.150 0.000 1.202 326 H CB 1.895 31.734 29.762 0.128 0.000 1.466 326 H HN 0.079 nan 8.280 nan 0.000 0.499 327 L N 3.283 124.586 121.223 0.134 0.000 2.491 327 L HA 0.339 4.679 4.340 0.000 0.000 0.267 327 L C -1.331 175.567 176.870 0.046 0.000 0.971 327 L CA -0.482 54.411 54.840 0.089 0.000 0.857 327 L CB 1.472 43.556 42.059 0.041 0.000 1.226 327 L HN 0.606 nan 8.230 nan 0.000 0.408 328 D N 5.076 125.531 120.400 0.092 0.000 2.329 328 D HA 0.355 4.995 4.640 0.000 0.000 0.232 328 D C -0.089 176.257 176.300 0.076 0.000 1.088 328 D CA -0.057 53.989 54.000 0.077 0.000 0.835 328 D CB 1.322 42.190 40.800 0.112 0.000 1.078 328 D HN 0.674 nan 8.370 nan 0.000 0.495 329 L N 2.429 123.683 121.223 0.051 0.000 3.289 329 L HA 0.166 4.507 4.340 0.000 0.000 0.291 329 L C 0.590 177.476 176.870 0.027 0.000 1.279 329 L CA -0.307 54.573 54.840 0.067 0.000 1.025 329 L CB 0.572 42.711 42.059 0.133 0.000 1.413 329 L HN 0.158 nan 8.230 nan 0.000 0.593 330 S N 0.786 116.501 115.700 0.025 0.000 2.558 330 S HA -0.057 4.413 4.470 0.000 0.000 0.287 330 S C 0.533 175.104 174.600 -0.047 0.000 1.321 330 S CA 0.270 58.483 58.200 0.021 0.000 1.048 330 S CB 0.197 63.454 63.200 0.094 0.000 0.844 330 S HN 0.482 nan 8.310 nan 0.000 0.512 331 D N 0.361 120.717 120.400 -0.074 0.000 2.981 331 D HA -0.124 4.516 4.640 0.000 0.000 0.223 331 D C -0.659 175.548 176.300 -0.155 0.000 1.151 331 D CA 0.738 54.657 54.000 -0.135 0.000 0.827 331 D CB -1.613 39.114 40.800 -0.122 0.000 1.101 331 D HN 0.427 nan 8.370 nan 0.000 0.426 332 S N 0.394 116.038 115.700 -0.094 0.000 3.700 332 S HA 0.252 4.722 4.470 0.000 0.000 0.192 332 S C 1.806 176.392 174.600 -0.024 0.000 1.430 332 S CA -0.552 57.628 58.200 -0.034 0.000 0.999 332 S CB 1.237 64.454 63.200 0.029 0.000 1.411 332 S HN 0.152 nan 8.310 nan 0.000 0.491 333 V N 1.915 121.807 119.914 -0.036 0.000 2.418 333 V HA -0.305 3.816 4.120 0.000 0.000 0.258 333 V C 2.269 178.381 176.094 0.030 0.000 1.088 333 V CA 1.839 64.142 62.300 0.005 0.000 1.091 333 V CB -0.539 31.312 31.823 0.046 0.000 0.669 333 V HN 0.675 nan 8.190 nan 0.000 0.461 334 M N -1.311 118.303 119.600 0.025 0.000 2.288 334 M HA 0.100 4.580 4.480 0.000 0.000 0.266 334 M C 0.941 177.249 176.300 0.012 0.000 1.072 334 M CA 0.778 56.090 55.300 0.021 0.000 1.132 334 M CB -0.783 31.828 32.600 0.017 0.000 1.386 334 M HN 0.219 nan 8.290 nan 0.000 0.432 335 L N 1.727 122.963 121.223 0.022 0.000 2.513 335 L HA -0.030 4.310 4.340 0.000 0.000 0.272 335 L C 0.605 177.481 176.870 0.009 0.000 1.187 335 L CA 0.525 55.380 54.840 0.024 0.000 0.895 335 L CB -0.198 41.913 42.059 0.087 0.000 1.147 335 L HN 0.171 nan 8.230 nan 0.000 0.483 336 K N 2.075 122.440 120.400 -0.057 0.000 2.303 336 K HA 0.222 4.542 4.320 0.000 0.000 0.233 336 K C 0.970 177.374 176.600 -0.327 0.000 1.046 336 K CA -0.838 55.373 56.287 -0.125 0.000 0.895 336 K CB 0.850 33.277 32.500 -0.122 0.000 1.220 336 K HN 0.562 nan 8.250 nan 0.000 0.470 337 N N 0.975 119.344 118.700 -0.552 0.000 2.443 337 N HA -0.172 4.569 4.740 0.000 0.000 0.184 337 N C 0.473 175.335 175.510 -1.079 0.000 1.037 337 N CA 1.259 53.445 53.050 -1.439 0.000 0.896 337 N CB -0.304 37.568 38.487 -1.026 0.000 0.959 337 N HN 0.581 nan 8.380 nan 0.000 0.442 338 D N -0.276 119.824 120.400 -0.500 0.000 2.348 338 D HA -0.019 4.621 4.640 0.000 0.000 0.248 338 D C 0.711 176.848 176.300 -0.272 0.000 1.142 338 D CA -0.231 53.586 54.000 -0.306 0.000 0.904 338 D CB -0.822 39.867 40.800 -0.185 0.000 0.901 338 D HN 0.280 nan 8.370 nan 0.000 0.523 339 C N -0.826 118.282 119.300 -0.319 0.000 2.791 339 C HA 0.176 4.637 4.460 0.000 0.000 0.288 339 C C 1.979 176.740 174.990 -0.382 0.000 1.271 339 C CA -0.474 58.359 59.018 -0.308 0.000 1.726 339 C CB -0.890 26.710 27.740 -0.233 0.000 2.145 339 C HN 0.209 nan 8.230 nan 0.000 0.572 340 F N 3.001 122.674 119.950 -0.462 0.000 2.192 340 F HA -0.221 4.306 4.527 0.000 0.000 0.301 340 F C 2.584 177.647 175.800 -1.227 0.000 1.079 340 F CA 1.538 59.145 58.000 -0.656 0.000 1.303 340 F CB -1.551 37.191 39.000 -0.430 0.000 1.024 340 F HN 0.502 nan 8.300 nan 0.000 0.494 341 Q N -0.240 119.267 119.800 -0.488 0.000 2.437 341 Q HA -0.180 4.161 4.340 0.000 0.000 0.210 341 Q C 1.430 177.313 176.000 -0.195 0.000 0.972 341 Q CA 1.462 57.128 55.803 -0.227 0.000 0.903 341 Q CB -0.325 28.405 28.738 -0.012 0.000 0.967 341 Q HN 0.291 nan 8.270 nan 0.000 0.486 342 E N 0.316 120.298 120.200 -0.364 0.000 2.251 342 E HA 0.109 4.460 4.350 0.000 0.000 0.194 342 E C 1.079 177.563 176.600 -0.193 0.000 0.964 342 E CA 0.438 56.668 56.400 -0.283 0.000 0.868 342 E CB 0.006 29.469 29.700 -0.394 0.000 0.828 342 E HN 0.453 nan 8.360 nan 0.000 0.481 343 F N -0.736 119.113 119.950 -0.167 0.000 2.325 343 F HA -0.035 4.492 4.527 0.000 0.000 0.299 343 F C 1.544 177.358 175.800 0.023 0.000 1.090 343 F CA 0.349 58.283 58.000 -0.111 0.000 1.392 343 F CB -0.098 38.784 39.000 -0.197 0.000 1.053 343 F HN 0.045 nan 8.300 nan 0.000 0.521 344 F N 0.256 120.301 119.950 0.159 0.000 2.234 344 F HA -0.192 4.335 4.527 0.001 0.000 0.299 344 F C 2.008 177.827 175.800 0.032 0.000 1.087 344 F CA 0.461 58.506 58.000 0.074 0.000 1.340 344 F CB -0.445 38.591 39.000 0.059 0.000 1.031 344 F HN -0.030 nan 8.300 nan 0.000 0.500 345 Q N 0.749 120.672 119.800 0.206 0.000 2.431 345 Q HA 0.070 4.411 4.340 0.000 0.000 0.210 345 Q C -0.337 175.711 176.000 0.080 0.000 0.958 345 Q CA 0.301 56.168 55.803 0.108 0.000 0.957 345 Q CB -0.006 28.774 28.738 0.069 0.000 1.007 345 Q HN 0.428 nan 8.270 nan 0.000 0.511 346 L N 1.220 122.504 121.223 0.101 0.000 2.294 346 L HA 0.308 4.648 4.340 0.000 0.000 0.283 346 L C 0.331 177.191 176.870 -0.017 0.000 1.015 346 L CA -0.509 54.377 54.840 0.077 0.000 0.831 346 L CB 1.138 43.280 42.059 0.137 0.000 1.217 346 L HN 0.066 nan 8.230 nan 0.000 0.420 347 N N 2.120 120.702 118.700 -0.197 0.000 2.314 347 N HA 0.071 4.811 4.740 0.000 0.000 0.200 347 N C 0.064 175.161 175.510 -0.688 0.000 1.135 347 N CA 0.446 53.227 53.050 -0.448 0.000 0.835 347 N CB 0.525 38.660 38.487 -0.586 0.000 0.989 347 N HN 0.617 nan 8.380 nan 0.000 0.478 348 Y N -0.576 119.738 120.300 0.023 0.000 2.610 348 Y HA 0.249 4.799 4.550 0.000 0.000 0.254 348 Y C 0.231 176.123 175.900 -0.013 0.000 1.110 348 Y CA -0.840 57.264 58.100 0.008 0.000 1.238 348 Y CB 0.586 39.062 38.460 0.026 0.000 1.322 348 Y HN -0.083 nan 8.280 nan 0.000 0.547 349 L N 3.226 124.494 121.223 0.076 0.000 2.500 349 L HA 0.076 4.416 4.340 0.000 0.000 0.272 349 L C 0.882 177.693 176.870 -0.099 0.000 1.149 349 L CA 0.945 55.788 54.840 0.005 0.000 0.897 349 L CB 0.576 42.638 42.059 0.004 0.000 1.178 349 L HN 0.462 nan 8.230 nan 0.000 0.473 350 Q N 2.405 122.067 119.800 -0.229 0.000 2.140 350 Q HA 0.270 4.611 4.340 0.000 0.000 0.227 350 Q C -0.778 174.743 176.000 -0.798 0.000 0.798 350 Q CA -0.174 55.361 55.803 -0.447 0.000 0.987 350 Q CB 0.424 28.884 28.738 -0.464 0.000 1.161 350 Q HN 0.767 nan 8.270 nan 0.000 0.480 351 H N 0.475 119.403 119.070 -0.236 0.000 3.018 351 H HA 0.557 5.114 4.556 0.000 0.000 0.334 351 H C -1.987 173.221 175.328 -0.201 0.000 0.983 351 H CA -0.707 55.185 56.048 -0.261 0.000 1.363 351 H CB 2.095 31.562 29.762 -0.491 0.000 1.668 351 H HN 0.078 nan 8.280 nan 0.000 0.513 352 L N 1.960 123.121 121.223 -0.103 0.000 2.370 352 L HA 0.730 5.070 4.340 0.000 0.000 0.266 352 L C -0.892 175.894 176.870 -0.140 0.000 1.002 352 L CA -0.232 54.490 54.840 -0.197 0.000 0.818 352 L CB 2.324 44.146 42.059 -0.395 0.000 1.325 352 L HN 0.545 nan 8.230 nan 0.000 0.418 353 S N 4.425 120.054 115.700 -0.118 0.000 2.614 353 S HA 0.652 5.123 4.470 0.000 0.000 0.288 353 S C -0.127 174.441 174.600 -0.053 0.000 1.137 353 S CA -0.365 57.804 58.200 -0.052 0.000 0.992 353 S CB 1.279 64.495 63.200 0.027 0.000 1.026 353 S HN 0.628 nan 8.310 nan 0.000 0.486 354 L N 1.419 122.616 121.223 -0.043 0.000 3.333 354 L HA 0.269 4.609 4.340 0.000 0.000 0.299 354 L C 0.220 177.088 176.870 -0.003 0.000 1.256 354 L CA -0.152 54.680 54.840 -0.013 0.000 1.037 354 L CB 0.744 42.797 42.059 -0.009 0.000 1.423 354 L HN 0.465 nan 8.230 nan 0.000 0.605 355 S N 0.969 116.687 115.700 0.030 0.000 2.573 355 S HA 0.026 4.496 4.470 0.000 0.000 0.297 355 S C 0.960 175.551 174.600 -0.015 0.000 1.280 355 S CA 0.251 58.497 58.200 0.077 0.000 1.061 355 S CB 0.204 63.527 63.200 0.205 0.000 0.812 355 S HN 0.450 nan 8.310 nan 0.000 0.500 356 R N -0.494 119.957 120.500 -0.082 0.000 3.875 356 R HA -0.177 4.164 4.340 0.000 0.000 0.321 356 R C -0.702 175.124 176.300 -0.789 0.000 1.196 356 R CA 0.645 56.462 56.100 -0.471 0.000 0.868 356 R CB -2.479 27.662 30.300 -0.266 0.000 1.333 356 R HN 0.610 nan 8.270 nan 0.000 0.522 357 C N 1.312 120.393 119.300 -0.365 0.000 2.183 357 C HA 0.191 4.651 4.460 0.000 0.000 0.409 357 C C 1.592 176.505 174.990 -0.127 0.000 1.022 357 C CA -0.578 58.305 59.018 -0.224 0.000 1.367 357 C CB -1.389 26.334 27.740 -0.028 0.000 1.650 357 C HN 0.415 nan 8.230 nan 0.000 0.499 358 Y N -0.278 120.061 120.300 0.064 0.000 2.556 358 Y HA -0.173 4.377 4.550 0.001 0.000 0.290 358 Y C 1.587 177.512 175.900 0.042 0.000 1.149 358 Y CA 0.637 58.769 58.100 0.052 0.000 1.329 358 Y CB -0.146 38.342 38.460 0.046 0.000 0.975 358 Y HN 0.575 nan 8.280 nan 0.000 0.561 359 D N -0.065 120.421 120.400 0.144 0.000 2.349 359 D HA 0.142 4.783 4.640 0.000 0.000 0.214 359 D C -0.092 176.242 176.300 0.057 0.000 1.063 359 D CA 0.285 54.338 54.000 0.089 0.000 0.847 359 D CB 0.128 40.961 40.800 0.055 0.000 0.933 359 D HN 0.235 nan 8.370 nan 0.000 0.513 360 I N 2.078 122.699 120.570 0.085 0.000 2.269 360 I HA 0.150 4.320 4.170 0.000 0.000 0.293 360 I C 0.195 176.374 176.117 0.102 0.000 1.106 360 I CA -0.516 60.840 61.300 0.092 0.000 1.248 360 I CB 0.537 38.649 38.000 0.187 0.000 1.444 360 I HN -0.182 nan 8.210 nan 0.000 0.497 361 I N 8.681 129.287 120.570 0.060 0.000 2.821 361 I HA -0.078 4.093 4.170 0.000 0.000 0.294 361 I C -1.109 175.063 176.117 0.091 0.000 1.210 361 I CA -0.848 60.490 61.300 0.063 0.000 1.430 361 I CB 0.209 38.229 38.000 0.033 0.000 1.356 361 I HN 0.352 nan 8.210 nan 0.000 0.563 362 P HA -0.210 nan 4.420 nan 0.000 0.217 362 P C 1.015 178.362 177.300 0.079 0.000 1.151 362 P CA 1.326 64.473 63.100 0.078 0.000 0.849 362 P CB 0.242 31.976 31.700 0.057 0.000 0.787 363 E N -1.031 119.212 120.200 0.072 0.000 2.047 363 E HA -0.149 4.201 4.350 0.000 0.000 0.191 363 E C 2.052 178.719 176.600 0.111 0.000 0.987 363 E CA 1.918 58.361 56.400 0.071 0.000 0.799 363 E CB -1.783 27.949 29.700 0.053 0.000 0.752 363 E HN 0.355 nan 8.360 nan 0.000 0.449 364 T N -0.421 114.212 114.554 0.132 0.000 2.918 364 T HA -0.168 4.183 4.350 0.000 0.000 0.271 364 T C 1.753 176.694 174.700 0.402 0.000 1.104 364 T CA 0.823 63.050 62.100 0.212 0.000 1.114 364 T CB -0.435 68.496 68.868 0.104 0.000 0.855 364 T HN 0.080 nan 8.240 nan 0.000 0.518 365 L N -0.433 120.962 121.223 0.286 0.000 2.450 365 L HA 0.049 4.389 4.340 0.000 0.000 0.224 365 L C 2.408 179.340 176.870 0.103 0.000 1.149 365 L CA 0.359 55.309 54.840 0.183 0.000 0.816 365 L CB -0.533 41.570 42.059 0.074 0.000 0.932 365 L HN 0.285 nan 8.230 nan 0.000 0.449 366 L N -0.121 121.180 121.223 0.129 0.000 2.201 366 L HA -0.159 4.182 4.340 0.000 0.000 0.212 366 L C 2.255 179.203 176.870 0.130 0.000 1.105 366 L CA 1.616 56.513 54.840 0.094 0.000 0.775 366 L CB -0.379 41.729 42.059 0.081 0.000 0.913 366 L HN 0.219 nan 8.230 nan 0.000 0.440 367 E N -0.532 119.803 120.200 0.225 0.000 2.204 367 E HA -0.198 4.152 4.350 0.000 0.000 0.195 367 E C 1.993 178.780 176.600 0.312 0.000 0.990 367 E CA 0.907 57.496 56.400 0.315 0.000 0.821 367 E CB -0.255 29.772 29.700 0.545 0.000 0.750 367 E HN 0.499 nan 8.360 nan 0.000 0.477 368 L N 0.462 121.761 121.223 0.128 0.000 2.642 368 L HA -0.058 4.282 4.340 0.000 0.000 0.236 368 L C 2.054 178.994 176.870 0.117 0.000 1.169 368 L CA 0.314 55.185 54.840 0.052 0.000 0.851 368 L CB -0.360 41.569 42.059 -0.216 0.000 0.968 368 L HN 0.197 nan 8.230 nan 0.000 0.453 369 G N -0.941 107.931 108.800 0.118 0.000 2.813 369 G HA2 -0.105 3.855 3.960 0.000 0.000 0.209 369 G HA3 -0.105 3.855 3.960 0.000 0.000 0.209 369 G C 1.374 176.280 174.900 0.010 0.000 1.150 369 G CA -0.099 45.075 45.100 0.123 0.000 0.785 369 G HN 0.247 nan 8.290 nan 0.000 0.535 370 E N 0.607 120.783 120.200 -0.041 0.000 2.152 370 E HA -0.003 4.347 4.350 0.000 0.000 0.192 370 E C 1.092 177.563 176.600 -0.215 0.000 0.983 370 E CA 0.140 56.367 56.400 -0.289 0.000 0.818 370 E CB 0.002 29.154 29.700 -0.913 0.000 0.758 370 E HN 0.435 nan 8.360 nan 0.000 0.467 371 I N 3.513 124.084 120.570 0.002 0.000 2.471 371 I HA -0.025 4.146 4.170 0.000 0.000 0.294 371 I C -1.489 174.595 176.117 -0.055 0.000 1.123 371 I CA -1.124 60.206 61.300 0.049 0.000 1.336 371 I CB 0.400 38.487 38.000 0.146 0.000 1.430 371 I HN -0.143 nan 8.210 nan 0.000 0.533 372 P HA -0.161 nan 4.420 nan 0.000 0.215 372 P C 1.572 178.789 177.300 -0.140 0.000 1.153 372 P CA 1.331 64.336 63.100 -0.158 0.000 0.853 372 P CB 0.034 31.651 31.700 -0.139 0.000 0.788 373 T N -3.004 111.490 114.554 -0.099 0.000 3.035 373 T HA -0.032 4.318 4.350 0.000 0.000 0.268 373 T C 0.808 175.452 174.700 -0.092 0.000 1.109 373 T CA -0.026 62.025 62.100 -0.082 0.000 1.119 373 T CB -0.997 67.833 68.868 -0.063 0.000 0.900 373 T HN -0.133 nan 8.240 nan 0.000 0.503 374 L N 2.097 123.274 121.223 -0.076 0.000 2.628 374 L HA 0.117 4.457 4.340 0.000 0.000 0.274 374 L C 1.075 177.922 176.870 -0.039 0.000 1.209 374 L CA 0.447 55.239 54.840 -0.081 0.000 0.930 374 L CB 0.295 42.342 42.059 -0.020 0.000 1.183 374 L HN -0.002 nan 8.230 nan 0.000 0.492 375 K N 2.012 122.315 120.400 -0.162 0.000 2.365 375 K HA 0.228 4.548 4.320 0.000 0.000 0.195 375 K C 0.241 176.808 176.600 -0.056 0.000 1.079 375 K CA 0.808 57.036 56.287 -0.098 0.000 0.979 375 K CB 0.405 32.802 32.500 -0.172 0.000 0.929 375 K HN 0.776 nan 8.250 nan 0.000 0.523 376 T N -0.877 113.634 114.554 -0.073 0.000 2.933 376 T HA 0.599 4.949 4.350 0.000 0.000 0.305 376 T C -1.247 173.419 174.700 -0.057 0.000 1.092 376 T CA -0.912 61.186 62.100 -0.003 0.000 1.008 376 T CB 1.787 70.748 68.868 0.155 0.000 1.102 376 T HN -0.074 nan 8.240 nan 0.000 0.469 377 L N 1.859 123.022 121.223 -0.099 0.000 2.410 377 L HA 0.653 4.994 4.340 0.000 0.000 0.270 377 L C -1.371 175.394 176.870 -0.176 0.000 0.983 377 L CA -0.432 54.321 54.840 -0.145 0.000 0.822 377 L CB 2.158 44.112 42.059 -0.174 0.000 1.285 377 L HN 0.719 nan 8.230 nan 0.000 0.409 378 Q N 5.292 124.994 119.800 -0.163 0.000 2.339 378 Q HA 0.530 4.870 4.340 0.000 0.000 0.268 378 Q C -0.909 174.969 176.000 -0.204 0.000 1.027 378 Q CA -0.375 55.302 55.803 -0.210 0.000 0.759 378 Q CB 2.251 30.988 28.738 -0.001 0.000 1.244 378 Q HN 0.561 nan 8.270 nan 0.000 0.464 379 V N -0.206 119.485 119.914 -0.370 0.000 2.462 379 V HA 0.513 4.634 4.120 0.000 0.000 0.257 379 V C -0.489 175.458 176.094 -0.246 0.000 0.944 379 V CA -0.758 61.414 62.300 -0.212 0.000 0.903 379 V CB -0.483 31.249 31.823 -0.152 0.000 1.128 379 V HN 0.381 nan 8.190 nan 0.000 0.486 380 F N 2.022 121.949 119.950 -0.039 0.000 2.375 380 F HA 0.737 5.264 4.527 0.000 0.000 0.333 380 F C 1.593 177.420 175.800 0.045 0.000 1.104 380 F CA 0.857 58.851 58.000 -0.011 0.000 1.149 380 F CB 1.587 40.569 39.000 -0.031 0.000 1.190 380 F HN 0.682 nan 8.300 nan 0.000 0.533 381 G N 2.124 111.093 108.800 0.282 0.000 2.162 381 G HA2 -0.315 3.646 3.960 0.000 0.000 0.260 381 G HA3 -0.315 3.646 3.960 0.000 0.000 0.260 381 G C 0.486 175.559 174.900 0.288 0.000 0.976 381 G CA 0.640 45.902 45.100 0.269 0.000 0.655 381 G HN 0.907 nan 8.290 nan 0.000 0.533 382 I N -3.851 116.837 120.570 0.197 0.000 4.670 382 I HA 0.534 4.704 4.170 0.000 0.000 0.339 382 I C -0.051 176.130 176.117 0.106 0.000 1.310 382 I CA -0.388 61.026 61.300 0.190 0.000 1.288 382 I CB 0.906 39.014 38.000 0.180 0.000 1.427 382 I HN -0.071 nan 8.210 nan 0.000 0.494 383 V N 3.817 123.770 119.914 0.066 0.000 2.357 383 V HA 0.488 4.608 4.120 0.000 0.000 0.284 383 V C -2.227 173.884 176.094 0.028 0.000 1.018 383 V CA -1.395 60.922 62.300 0.028 0.000 0.841 383 V CB 0.881 32.690 31.823 -0.024 0.000 0.991 383 V HN 0.057 nan 8.190 nan 0.000 0.437 384 P HA 0.080 nan 4.420 nan 0.000 0.266 384 P C 0.723 178.033 177.300 0.017 0.000 1.195 384 P CA -0.027 63.089 63.100 0.026 0.000 0.768 384 P CB 0.600 32.314 31.700 0.023 0.000 0.838 385 D N 2.347 122.759 120.400 0.021 0.000 2.172 385 D HA -0.152 4.488 4.640 0.000 0.000 0.196 385 D C 1.983 178.287 176.300 0.005 0.000 0.999 385 D CA 1.935 55.944 54.000 0.015 0.000 0.856 385 D CB -0.276 40.537 40.800 0.022 0.000 0.934 385 D HN 0.563 nan 8.370 nan 0.000 0.453 386 G N 0.529 109.334 108.800 0.008 0.000 2.464 386 G HA2 -0.248 3.712 3.960 0.000 0.000 0.214 386 G HA3 -0.248 3.712 3.960 0.000 0.000 0.214 386 G C 1.646 176.546 174.900 0.000 0.000 1.218 386 G CA 1.970 47.072 45.100 0.005 0.000 0.794 386 G HN 0.377 nan 8.290 nan 0.000 0.542 387 T N -0.440 114.117 114.554 0.004 0.000 2.996 387 T HA -0.048 4.302 4.350 0.000 0.000 0.271 387 T C 2.204 176.898 174.700 -0.010 0.000 1.126 387 T CA 1.339 63.440 62.100 0.002 0.000 1.103 387 T CB -0.106 68.768 68.868 0.011 0.000 0.870 387 T HN 0.099 nan 8.240 nan 0.000 0.528 388 L N 0.259 121.472 121.223 -0.018 0.000 2.095 388 L HA 0.264 4.604 4.340 0.000 0.000 0.204 388 L C 2.474 179.319 176.870 -0.043 0.000 1.080 388 L CA 1.580 56.396 54.840 -0.040 0.000 0.759 388 L CB -0.737 41.292 42.059 -0.050 0.000 0.914 388 L HN 0.098 nan 8.230 nan 0.000 0.439 389 Q N -0.801 118.982 119.800 -0.027 0.000 2.311 389 Q HA 0.041 4.382 4.340 0.000 0.000 0.203 389 Q C 2.031 178.016 176.000 -0.024 0.000 0.954 389 Q CA 1.128 56.916 55.803 -0.026 0.000 0.885 389 Q CB -0.125 28.605 28.738 -0.014 0.000 0.963 389 Q HN 0.519 nan 8.270 nan 0.000 0.471 390 L N -1.015 120.197 121.223 -0.019 0.000 2.209 390 L HA -0.067 4.273 4.340 0.000 0.000 0.207 390 L C 1.791 178.648 176.870 -0.021 0.000 1.094 390 L CA 0.290 55.122 54.840 -0.014 0.000 0.790 390 L CB -0.287 41.770 42.059 -0.005 0.000 0.932 390 L HN 0.251 nan 8.230 nan 0.000 0.447 391 L N 0.242 121.447 121.223 -0.029 0.000 2.093 391 L HA -0.162 4.179 4.340 0.000 0.000 0.208 391 L C 2.389 179.219 176.870 -0.066 0.000 1.085 391 L CA 1.767 56.583 54.840 -0.041 0.000 0.755 391 L CB -0.442 41.588 42.059 -0.048 0.000 0.904 391 L HN 0.091 nan 8.230 nan 0.000 0.435 392 K N -0.892 119.466 120.400 -0.069 0.000 2.217 392 K HA -0.088 4.232 4.320 0.000 0.000 0.202 392 K C 1.840 178.400 176.600 -0.068 0.000 1.051 392 K CA 0.798 57.035 56.287 -0.084 0.000 0.952 392 K CB 0.007 32.464 32.500 -0.071 0.000 0.736 392 K HN 0.317 nan 8.250 nan 0.000 0.453 393 E N 1.078 121.251 120.200 -0.044 0.000 2.015 393 E HA -0.159 4.191 4.350 0.000 0.000 0.191 393 E C 2.173 178.757 176.600 -0.026 0.000 0.991 393 E CA 1.295 57.678 56.400 -0.028 0.000 0.802 393 E CB -0.402 29.288 29.700 -0.016 0.000 0.759 393 E HN 0.264 nan 8.360 nan 0.000 0.447 394 A N 1.404 124.210 122.820 -0.023 0.000 1.883 394 A HA -0.121 4.199 4.320 0.000 0.000 0.217 394 A C 1.678 179.254 177.584 -0.013 0.000 1.186 394 A CA 1.067 53.099 52.037 -0.009 0.000 0.624 394 A CB -0.471 18.529 19.000 -0.001 0.000 0.822 394 A HN 0.179 nan 8.150 nan 0.000 0.444 395 L N 0.557 121.731 121.223 -0.081 0.000 2.603 395 L HA 0.233 4.574 4.340 0.000 0.000 0.242 395 L C -1.689 174.993 176.870 -0.315 0.000 1.169 395 L CA -1.368 53.340 54.840 -0.220 0.000 1.029 395 L CB 1.075 42.936 42.059 -0.330 0.000 1.361 395 L HN 0.215 nan 8.230 nan 0.000 0.439 396 P HA -0.176 nan 4.420 nan 0.000 0.225 396 P C 0.997 178.239 177.300 -0.098 0.000 1.148 396 P CA 1.335 64.380 63.100 -0.090 0.000 0.779 396 P CB 0.028 31.721 31.700 -0.011 0.000 0.780 397 H N -1.791 117.262 119.070 -0.027 0.000 2.502 397 H HA 0.183 4.739 4.556 0.001 0.000 0.283 397 H C 1.219 176.525 175.328 -0.036 0.000 1.015 397 H CA -0.077 55.953 56.048 -0.030 0.000 1.298 397 H CB -1.096 28.646 29.762 -0.034 0.000 1.411 397 H HN 0.058 nan 8.280 nan 0.000 0.556 398 L N 0.436 121.327 121.223 -0.554 0.000 2.454 398 L HA 0.265 4.605 4.340 0.000 0.000 0.256 398 L C -0.150 176.620 176.870 -0.167 0.000 1.136 398 L CA -0.753 53.900 54.840 -0.312 0.000 0.804 398 L CB 1.023 42.846 42.059 -0.393 0.000 1.181 398 L HN 0.220 nan 8.230 nan 0.000 0.469 399 Q N 1.525 121.258 119.800 -0.112 0.000 2.464 399 Q HA 0.480 4.821 4.340 0.000 0.000 0.256 399 Q C -1.182 174.756 176.000 -0.104 0.000 1.020 399 Q CA 0.016 55.775 55.803 -0.074 0.000 0.716 399 Q CB 0.979 29.707 28.738 -0.018 0.000 1.230 399 Q HN 0.352 nan 8.270 nan 0.000 0.494 400 I N 2.395 122.883 120.570 -0.137 0.000 2.428 400 I HA 0.288 4.458 4.170 0.000 0.000 0.296 400 I C 0.287 176.251 176.117 -0.255 0.000 0.985 400 I CA -0.900 60.283 61.300 -0.195 0.000 1.260 400 I CB 1.167 39.051 38.000 -0.194 0.000 1.389 400 I HN 0.613 nan 8.210 nan 0.000 0.484 401 N N 2.971 121.402 118.700 -0.449 0.000 2.701 401 N HA -0.208 4.532 4.740 0.000 0.000 0.252 401 N C 1.036 176.408 175.510 -0.230 0.000 1.002 401 N CA 1.119 53.669 53.050 -0.833 0.000 0.758 401 N CB -1.078 36.680 38.487 -1.214 0.000 0.937 401 N HN 0.938 nan 8.380 nan 0.000 0.538 402 C N -2.582 116.665 119.300 -0.089 0.000 2.495 402 C HA 0.275 4.736 4.460 0.000 0.000 0.275 402 C C 1.229 176.269 174.990 0.085 0.000 1.392 402 C CA 0.213 59.243 59.018 0.020 0.000 1.766 402 C CB -0.757 26.987 27.740 0.006 0.000 1.933 402 C HN 0.552 nan 8.230 nan 0.000 0.519 403 S N -1.136 114.620 115.700 0.094 0.000 2.547 403 S HA 0.561 5.032 4.470 0.000 0.000 0.281 403 S C -0.494 174.063 174.600 -0.071 0.000 1.118 403 S CA -0.406 57.838 58.200 0.073 0.000 0.947 403 S CB 0.881 64.132 63.200 0.085 0.000 1.053 403 S HN 0.463 nan 8.310 nan 0.000 0.482 404 H N 0.907 119.884 119.070 -0.154 0.000 2.516 404 H HA 0.432 4.988 4.556 0.000 0.000 0.284 404 H C -0.587 174.253 175.328 -0.814 0.000 0.999 404 H CA 0.566 56.217 56.048 -0.661 0.000 1.303 404 H CB 0.200 29.347 29.762 -1.025 0.000 1.452 404 H HN 0.558 nan 8.280 nan 0.000 0.530 405 F N -0.199 119.789 119.950 0.063 0.000 2.458 405 F HA 0.316 4.843 4.527 0.000 0.000 0.330 405 F C 0.783 176.604 175.800 0.035 0.000 1.082 405 F CA -1.139 56.877 58.000 0.028 0.000 0.995 405 F CB 1.324 40.324 39.000 -0.000 0.000 1.170 405 F HN -0.231 nan 8.300 nan 0.000 0.478 406 T N -0.112 114.559 114.554 0.196 0.000 2.913 406 T HA 0.257 4.608 4.350 0.000 0.000 0.297 406 T C 0.918 175.691 174.700 0.122 0.000 1.029 406 T CA 0.145 62.331 62.100 0.143 0.000 1.104 406 T CB 0.544 69.496 68.868 0.139 0.000 0.964 406 T HN 0.861 nan 8.240 nan 0.000 0.532 407 T N 2.065 116.668 114.554 0.081 0.000 3.044 407 T HA 0.331 4.682 4.350 0.000 0.000 0.260 407 T C 0.897 175.610 174.700 0.022 0.000 1.019 407 T CA -0.298 61.824 62.100 0.036 0.000 0.921 407 T CB -0.265 68.610 68.868 0.011 0.000 1.053 407 T HN 0.603 nan 8.240 nan 0.000 0.533 408 I N 2.766 123.360 120.570 0.039 0.000 2.769 408 I HA 0.223 4.393 4.170 0.000 0.000 0.285 408 I C 1.141 177.320 176.117 0.102 0.000 1.173 408 I CA 0.499 61.823 61.300 0.041 0.000 1.389 408 I CB -0.211 37.835 38.000 0.077 0.000 1.404 408 I HN 0.516 nan 8.210 nan 0.000 0.544 409 A N 4.944 127.854 122.820 0.150 0.000 2.791 409 A HA -0.189 4.131 4.320 0.000 0.000 0.292 409 A C 0.280 178.026 177.584 0.270 0.000 1.487 409 A CA 0.547 52.760 52.037 0.293 0.000 0.760 409 A CB -1.302 17.840 19.000 0.238 0.000 1.031 409 A HN 0.657 nan 8.150 nan 0.000 0.503 410 R N -1.204 119.357 120.500 0.102 0.000 2.255 410 R HA 0.409 4.749 4.340 0.000 0.000 0.326 410 R C -1.813 174.144 176.300 -0.572 0.000 0.986 410 R CA -2.190 53.827 56.100 -0.138 0.000 0.847 410 R CB 0.631 30.867 30.300 -0.106 0.000 1.111 410 R HN 0.214 nan 8.270 nan 0.000 0.452 411 P HA -0.135 nan 4.420 nan 0.000 0.216 411 P C 0.145 176.893 177.300 -0.920 0.000 1.150 411 P CA 1.583 63.678 63.100 -1.675 0.000 0.843 411 P CB 0.360 31.425 31.700 -1.059 0.000 0.787 412 T N -3.668 110.570 114.554 -0.527 0.000 2.916 412 T HA 0.658 5.009 4.350 0.000 0.000 0.305 412 T C -0.839 173.720 174.700 -0.235 0.000 1.119 412 T CA -0.812 61.092 62.100 -0.328 0.000 1.008 412 T CB 1.446 70.161 68.868 -0.256 0.000 1.129 412 T HN -0.206 nan 8.240 nan 0.000 0.480 413 I N 1.926 122.393 120.570 -0.172 0.000 2.493 413 I HA 0.682 4.852 4.170 0.000 0.000 0.279 413 I C 0.579 176.628 176.117 -0.113 0.000 1.045 413 I CA -0.319 60.905 61.300 -0.128 0.000 1.106 413 I CB 1.015 38.966 38.000 -0.082 0.000 1.216 413 I HN 1.327 nan 8.210 nan 0.000 0.459 414 G N 4.992 113.712 108.800 -0.134 0.000 2.347 414 G HA2 -0.020 3.940 3.960 0.000 0.000 0.341 414 G HA3 -0.020 3.940 3.960 0.000 0.000 0.341 414 G C -1.996 172.829 174.900 -0.125 0.000 1.287 414 G CA -0.967 44.063 45.100 -0.117 0.000 0.984 414 G HN 0.444 nan 8.290 nan 0.000 0.526 415 N N 0.475 119.114 118.700 -0.102 0.000 2.269 415 N HA 0.556 5.296 4.740 0.000 0.000 0.304 415 N C 0.573 176.037 175.510 -0.075 0.000 1.072 415 N CA -0.115 52.878 53.050 -0.096 0.000 0.802 415 N CB 2.164 40.595 38.487 -0.092 0.000 1.348 415 N HN 1.120 nan 8.380 nan 0.000 0.484 416 K N -0.106 120.251 120.400 -0.071 0.000 3.547 416 K HA -0.170 4.150 4.320 0.000 0.000 0.309 416 K C -0.460 176.104 176.600 -0.060 0.000 1.324 416 K CA 1.359 57.611 56.287 -0.059 0.000 0.988 416 K CB -0.338 32.133 32.500 -0.049 0.000 1.261 416 K HN 0.437 nan 8.250 nan 0.000 0.444 417 K N 0.946 121.304 120.400 -0.070 0.000 2.618 417 K HA 0.119 4.440 4.320 0.000 0.000 0.207 417 K C 0.207 176.756 176.600 -0.086 0.000 1.058 417 K CA 0.297 56.541 56.287 -0.071 0.000 1.086 417 K CB -0.228 32.231 32.500 -0.069 0.000 0.827 417 K HN 0.598 nan 8.250 nan 0.000 0.481 418 N N 0.444 119.091 118.700 -0.088 0.000 2.204 418 N HA -0.141 4.600 4.740 0.000 0.000 0.232 418 N C 0.257 175.711 175.510 -0.093 0.000 1.340 418 N CA -0.426 52.564 53.050 -0.101 0.000 0.883 418 N CB 0.241 38.673 38.487 -0.092 0.000 1.109 418 N HN 0.108 nan 8.380 nan 0.000 0.470 419 Q N -0.865 118.875 119.800 -0.099 0.000 2.434 419 Q HA -0.285 4.056 4.340 0.000 0.000 0.299 419 Q C -0.586 175.371 176.000 -0.072 0.000 1.286 419 Q CA 1.345 57.099 55.803 -0.082 0.000 0.872 419 Q CB -1.172 27.525 28.738 -0.067 0.000 1.193 419 Q HN 0.820 nan 8.270 nan 0.000 0.466 420 E N 0.394 120.541 120.200 -0.088 0.000 2.995 420 E HA 0.218 4.569 4.350 0.000 0.000 0.203 420 E C 0.181 176.730 176.600 -0.084 0.000 0.980 420 E CA -0.366 55.992 56.400 -0.070 0.000 1.172 420 E CB 0.199 29.858 29.700 -0.069 0.000 1.088 420 E HN 0.558 nan 8.360 nan 0.000 0.463 421 I N 2.160 122.675 120.570 -0.091 0.000 3.311 421 I HA -0.225 3.946 4.170 0.000 0.000 0.304 421 I C -0.268 175.901 176.117 0.086 0.000 1.245 421 I CA 0.713 61.953 61.300 -0.100 0.000 1.369 421 I CB -0.137 37.870 38.000 0.012 0.000 1.433 421 I HN 0.565 nan 8.210 nan 0.000 0.525 422 W N 6.755 128.045 121.300 -0.016 0.000 6.486 422 W HA -0.242 4.418 4.660 0.000 0.000 0.411 422 W C 1.327 177.820 176.519 -0.042 0.000 1.595 422 W CA 0.941 58.282 57.345 -0.007 0.000 1.075 422 W CB -2.069 27.421 29.460 0.049 0.000 2.798 422 W HN 1.057 nan 8.180 nan 0.000 1.534 423 G N -1.051 107.801 108.800 0.088 0.000 2.245 423 G HA2 -0.353 3.607 3.960 0.000 0.000 0.264 423 G HA3 -0.353 3.607 3.960 0.000 0.000 0.264 423 G C 0.082 174.984 174.900 0.004 0.000 0.985 423 G CA 0.343 45.465 45.100 0.037 0.000 0.625 423 G HN 0.260 nan 8.290 nan 0.000 0.536 424 I N 1.514 122.084 120.570 0.001 0.000 2.452 424 I HA 0.276 4.447 4.170 0.000 0.000 0.287 424 I C 0.809 176.909 176.117 -0.028 0.000 1.079 424 I CA -0.010 61.271 61.300 -0.031 0.000 1.387 424 I CB 1.314 39.280 38.000 -0.057 0.000 1.404 424 I HN 0.040 nan 8.210 nan 0.000 0.522 425 K N 5.807 126.188 120.400 -0.032 0.000 2.142 425 K HA 0.245 4.565 4.320 0.000 0.000 0.250 425 K C -0.584 175.994 176.600 -0.037 0.000 1.148 425 K CA -0.417 55.848 56.287 -0.036 0.000 1.040 425 K CB -0.025 32.454 32.500 -0.035 0.000 1.569 425 K HN 0.603 nan 8.250 nan 0.000 0.361 426 C N 2.351 121.631 119.300 -0.034 0.000 2.106 426 C HA -0.065 4.396 4.460 0.000 0.000 0.402 426 C C 2.133 177.091 174.990 -0.052 0.000 1.548 426 C CA -0.060 58.940 59.018 -0.031 0.000 1.432 426 C CB -0.827 26.901 27.740 -0.019 0.000 2.584 426 C HN 0.791 nan 8.230 nan 0.000 0.604 427 R N 1.945 122.406 120.500 -0.065 0.000 2.189 427 R HA 0.053 4.393 4.340 0.000 0.000 0.223 427 R C 0.186 176.412 176.300 -0.124 0.000 1.092 427 R CA 1.041 57.087 56.100 -0.089 0.000 0.989 427 R CB 0.067 30.310 30.300 -0.094 0.000 0.876 427 R HN 0.721 nan 8.270 nan 0.000 0.457 428 L N 1.385 122.522 121.223 -0.143 0.000 2.313 428 L HA 0.307 4.647 4.340 0.000 0.000 0.283 428 L C 0.130 176.939 176.870 -0.101 0.000 1.013 428 L CA -0.484 54.245 54.840 -0.186 0.000 0.816 428 L CB 1.911 43.762 42.059 -0.346 0.000 1.236 428 L HN 0.092 nan 8.230 nan 0.000 0.419 429 T N -0.330 114.172 114.554 -0.085 0.000 2.681 429 T HA 0.552 4.902 4.350 0.000 0.000 0.296 429 T C -0.021 174.657 174.700 -0.037 0.000 1.157 429 T CA -0.712 61.359 62.100 -0.048 0.000 1.025 429 T CB 1.528 70.367 68.868 -0.049 0.000 1.441 429 T HN 0.399 nan 8.240 nan 0.000 0.504 430 L N 0.088 121.298 121.223 -0.023 0.000 3.086 430 L HA 0.290 4.631 4.340 0.000 0.000 0.274 430 L C 1.208 178.067 176.870 -0.018 0.000 1.184 430 L CA -0.465 54.367 54.840 -0.013 0.000 1.002 430 L CB 0.364 42.427 42.059 0.007 0.000 1.383 430 L HN 0.683 nan 8.230 nan 0.000 0.582 431 Q N 0.000 119.784 119.800 -0.026 0.000 2.315 431 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 431 Q CA 0.000 55.786 55.803 -0.027 0.000 1.022 431 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 431 Q HN 0.000 nan 8.270 nan 0.000 0.481