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 3exw_1_C DATA FIRST_RESID 128 DATA SEQUENCE DDNINTLWTG VNPTTANCQI MASSESNDCK LILTLVKTGA LVTAFVYVIG DATA SEQUENCE VSNDFNMLTT HKNINFTAEL FFDSTGNLLT SLSSLKTPLN HKSGQNMATG DATA SEQUENCE ALTNAKGFMP STTAYPFNVN SREKENYIYG TCYYTASDHT AFPIDISVML DATA SEQUENCE NQRALNNETS YCIRVTWSWN TGVAPEVQTS ATTLVTSPFT FYYIREDD 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 128 D HA 0.000 nan 4.640 nan 0.000 0.175 128 D C 0.000 176.248 176.300 -0.086 0.000 2.045 128 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 128 D CB 0.000 40.755 40.800 -0.074 0.000 0.688 129 D N 1.757 122.109 120.400 -0.079 0.000 2.310 129 D HA -0.077 4.563 4.640 -0.000 0.000 0.212 129 D C 1.358 177.593 176.300 -0.108 0.000 0.965 129 D CA 0.849 54.796 54.000 -0.088 0.000 0.879 129 D CB 0.354 41.106 40.800 -0.081 0.000 0.921 129 D HN 0.251 nan 8.370 nan 0.000 0.510 130 N N 0.193 118.826 118.700 -0.112 0.000 2.289 130 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 130 N C 1.863 177.285 175.510 -0.146 0.000 1.016 130 N CA 0.924 53.898 53.050 -0.126 0.000 0.872 130 N CB -0.301 38.136 38.487 -0.083 0.000 0.973 130 N HN 0.575 nan 8.380 nan 0.000 0.433 131 I N -2.506 117.927 120.570 -0.227 0.000 3.428 131 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 131 I C 0.795 176.895 176.117 -0.030 0.000 1.287 131 I CA 0.683 61.708 61.300 -0.458 0.000 1.396 131 I CB -0.127 37.555 38.000 -0.530 0.000 1.062 131 I HN -0.188 nan 8.210 nan 0.000 0.471 132 N N 1.279 119.983 118.700 0.007 0.000 2.461 132 N HA 0.051 4.790 4.740 -0.000 0.000 0.188 132 N C -0.036 175.609 175.510 0.226 0.000 1.134 132 N CA 0.478 53.581 53.050 0.088 0.000 0.878 132 N CB 0.187 38.650 38.487 -0.041 0.000 0.972 132 N HN 0.374 nan 8.380 nan 0.000 0.456 133 T N 0.952 115.579 114.554 0.123 0.000 2.807 133 T HA 0.438 4.788 4.350 -0.000 0.000 0.279 133 T C -0.771 173.835 174.700 -0.156 0.000 0.993 133 T CA -0.486 61.582 62.100 -0.053 0.000 0.970 133 T CB 2.066 70.680 68.868 -0.422 0.000 0.950 133 T HN -0.145 nan 8.240 nan 0.000 0.441 134 L N 5.957 126.932 121.223 -0.414 0.000 2.349 134 L HA 0.841 5.181 4.340 -0.000 0.000 0.278 134 L C -1.495 175.339 176.870 -0.060 0.000 0.996 134 L CA -0.246 54.288 54.840 -0.510 0.000 0.825 134 L CB 0.824 42.184 42.059 -1.164 0.000 1.243 134 L HN 0.801 nan 8.230 nan 0.000 0.412 135 W N 2.731 123.930 121.300 -0.168 0.000 2.923 135 W HA 0.456 5.116 4.660 -0.000 0.000 0.373 135 W C -0.054 176.437 176.519 -0.046 0.000 1.205 135 W CA -0.382 56.923 57.345 -0.066 0.000 1.180 135 W CB 0.265 29.710 29.460 -0.025 0.000 1.477 135 W HN 0.474 nan 8.180 nan 0.000 0.581 136 T N -0.411 114.087 114.554 -0.093 0.000 3.100 136 T HA 0.442 4.792 4.350 -0.000 0.000 0.253 136 T C 1.042 175.399 174.700 -0.571 0.000 1.118 136 T CA 0.925 62.869 62.100 -0.259 0.000 1.058 136 T CB -0.662 68.094 68.868 -0.186 0.000 0.953 136 T HN 1.959 nan 8.240 nan 0.000 0.515 137 G N 0.760 108.732 108.800 -1.379 0.000 2.829 137 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.628 137 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.628 137 G C -0.673 173.624 174.900 -1.005 0.000 1.412 137 G CA -0.615 43.599 45.100 -1.478 0.000 0.864 137 G HN 0.680 nan 8.290 nan 0.000 0.544 138 V N 1.120 120.615 119.914 -0.698 0.000 2.439 138 V HA 0.521 4.640 4.120 -0.000 0.000 0.282 138 V C 0.949 176.931 176.094 -0.186 0.000 1.039 138 V CA 0.493 62.597 62.300 -0.326 0.000 0.913 138 V CB 1.312 33.046 31.823 -0.149 0.000 0.983 138 V HN 1.657 nan 8.190 nan 0.000 0.460 139 N N 3.858 122.487 118.700 -0.119 0.000 2.666 139 N HA -0.135 4.604 4.740 -0.000 0.000 0.274 139 N C -2.412 173.042 175.510 -0.093 0.000 1.043 139 N CA 0.059 53.065 53.050 -0.073 0.000 0.782 139 N CB -0.611 37.868 38.487 -0.014 0.000 0.912 139 N HN 0.514 nan 8.380 nan 0.000 0.556 140 P HA 0.028 nan 4.420 nan 0.000 0.268 140 P C 1.015 178.269 177.300 -0.077 0.000 1.208 140 P CA -0.161 62.873 63.100 -0.110 0.000 0.777 140 P CB 0.473 32.097 31.700 -0.126 0.000 0.875 141 T N -0.778 113.738 114.554 -0.063 0.000 2.652 141 T HA -0.077 4.272 4.350 -0.000 0.000 0.267 141 T C 0.980 175.651 174.700 -0.049 0.000 1.039 141 T CA 1.968 64.041 62.100 -0.046 0.000 1.153 141 T CB -0.616 68.230 68.868 -0.038 0.000 0.863 141 T HN 0.714 nan 8.240 nan 0.000 0.428 142 T N -0.772 113.747 114.554 -0.057 0.000 2.942 142 T HA 0.753 5.103 4.350 -0.000 0.000 0.289 142 T C -0.296 174.356 174.700 -0.080 0.000 1.044 142 T CA -0.848 61.216 62.100 -0.060 0.000 1.023 142 T CB 1.760 70.597 68.868 -0.052 0.000 1.123 142 T HN 0.275 nan 8.240 nan 0.000 0.512 143 A N 2.270 125.036 122.820 -0.089 0.000 2.567 143 A HA 0.277 4.597 4.320 -0.000 0.000 0.240 143 A C 1.157 178.675 177.584 -0.110 0.000 1.053 143 A CA -0.214 51.753 52.037 -0.118 0.000 0.755 143 A CB -0.457 18.463 19.000 -0.133 0.000 0.978 143 A HN 0.944 nan 8.150 nan 0.000 0.507 144 N N 0.609 119.235 118.700 -0.123 0.000 2.184 144 N HA 0.120 4.860 4.740 -0.000 0.000 0.206 144 N C -0.403 175.046 175.510 -0.102 0.000 1.151 144 N CA 0.146 53.134 53.050 -0.103 0.000 0.878 144 N CB 0.083 38.507 38.487 -0.104 0.000 1.014 144 N HN 0.492 nan 8.380 nan 0.000 0.512 145 C N 0.518 119.741 119.300 -0.129 0.000 2.608 145 C HA 0.481 4.941 4.460 -0.000 0.000 0.325 145 C C -1.416 173.481 174.990 -0.154 0.000 1.147 145 C CA -0.612 58.329 59.018 -0.129 0.000 1.359 145 C CB 0.956 28.607 27.740 -0.148 0.000 1.912 145 C HN 0.465 nan 8.230 nan 0.000 0.466 146 Q N 4.842 124.578 119.800 -0.106 0.000 2.394 146 Q HA 0.452 4.792 4.340 -0.000 0.000 0.259 146 Q C -0.118 175.839 176.000 -0.072 0.000 1.021 146 Q CA -0.228 55.514 55.803 -0.102 0.000 0.805 146 Q CB 1.187 29.888 28.738 -0.061 0.000 1.226 146 Q HN 0.930 nan 8.270 nan 0.000 0.476 147 I N 2.940 123.441 120.570 -0.114 0.000 3.339 147 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 147 I C 0.111 176.254 176.117 0.042 0.000 1.201 147 I CA 0.099 61.381 61.300 -0.030 0.000 1.434 147 I CB 0.654 38.587 38.000 -0.111 0.000 1.152 147 I HN 0.627 nan 8.210 nan 0.000 0.443 148 M N 1.470 121.076 119.600 0.011 0.000 2.094 148 M HA 0.258 4.738 4.480 -0.000 0.000 0.348 148 M C 0.976 177.286 176.300 0.016 0.000 1.267 148 M CA -0.369 54.955 55.300 0.039 0.000 1.125 148 M CB 1.059 33.685 32.600 0.043 0.000 1.527 148 M HN 0.110 nan 8.290 nan 0.000 0.447 149 A N 2.502 125.339 122.820 0.028 0.000 1.862 149 A HA -0.074 4.246 4.320 -0.000 0.000 0.198 149 A C 0.978 178.568 177.584 0.011 0.000 1.529 149 A CA 1.093 53.142 52.037 0.020 0.000 1.659 149 A CB -0.904 18.114 19.000 0.030 0.000 0.666 149 A HN 0.870 nan 8.150 nan 0.000 0.657 150 S N -1.527 114.177 115.700 0.005 0.000 2.733 150 S HA 0.194 4.664 4.470 -0.000 0.000 0.247 150 S C 0.455 175.052 174.600 -0.004 0.000 1.043 150 S CA -0.184 58.015 58.200 -0.002 0.000 1.066 150 S CB 0.405 63.601 63.200 -0.008 0.000 1.045 150 S HN 0.387 nan 8.310 nan 0.000 0.586 151 S N 2.217 117.913 115.700 -0.007 0.000 2.584 151 S HA 0.259 4.729 4.470 -0.000 0.000 0.273 151 S C 0.710 175.300 174.600 -0.017 0.000 1.311 151 S CA -0.545 57.647 58.200 -0.015 0.000 1.034 151 S CB 1.053 64.236 63.200 -0.029 0.000 0.939 151 S HN 0.367 nan 8.310 nan 0.000 0.513 152 E N 0.756 120.945 120.200 -0.018 0.000 2.474 152 E HA 0.127 4.477 4.350 -0.000 0.000 0.195 152 E C 0.252 176.838 176.600 -0.023 0.000 1.039 152 E CA -0.063 56.327 56.400 -0.018 0.000 0.881 152 E CB 0.306 29.997 29.700 -0.014 0.000 0.970 152 E HN 0.629 nan 8.360 nan 0.000 0.486 153 S N -0.510 115.170 115.700 -0.032 0.000 2.683 153 S HA 0.195 4.665 4.470 -0.000 0.000 0.269 153 S C -0.921 173.644 174.600 -0.060 0.000 1.165 153 S CA -1.210 56.966 58.200 -0.040 0.000 0.840 153 S CB 0.468 63.646 63.200 -0.037 0.000 1.169 153 S HN -0.103 nan 8.310 nan 0.000 0.490 154 N N 2.374 121.032 118.700 -0.070 0.000 2.357 154 N HA 0.172 4.912 4.740 -0.000 0.000 0.257 154 N C 0.055 175.487 175.510 -0.131 0.000 1.250 154 N CA 0.866 53.854 53.050 -0.103 0.000 0.862 154 N CB 0.180 38.608 38.487 -0.099 0.000 1.066 154 N HN 0.793 nan 8.380 nan 0.000 0.468 155 D N -1.421 118.858 120.400 -0.201 0.000 2.500 155 D HA 0.113 4.753 4.640 -0.000 0.000 0.217 155 D C 0.258 176.297 176.300 -0.436 0.000 1.159 155 D CA -0.285 53.567 54.000 -0.247 0.000 0.828 155 D CB -0.450 40.226 40.800 -0.208 0.000 1.039 155 D HN 0.505 nan 8.370 nan 0.000 0.512 156 C N -1.005 118.018 119.300 -0.463 0.000 3.311 156 C HA 0.692 5.152 4.460 -0.000 0.000 0.325 156 C C -1.283 173.514 174.990 -0.321 0.000 1.352 156 C CA -1.341 57.363 59.018 -0.523 0.000 1.308 156 C CB 1.465 28.608 27.740 -0.995 0.000 1.619 156 C HN -0.031 nan 8.230 nan 0.000 0.469 157 K N 1.310 121.556 120.400 -0.257 0.000 2.267 157 K HA 0.510 4.830 4.320 -0.000 0.000 0.282 157 K C -0.805 175.654 176.600 -0.235 0.000 1.078 157 K CA -0.295 55.868 56.287 -0.208 0.000 0.903 157 K CB 1.161 33.564 32.500 -0.162 0.000 1.111 157 K HN 0.582 nan 8.250 nan 0.000 0.475 158 L N 5.565 126.667 121.223 -0.202 0.000 2.278 158 L HA 0.223 4.563 4.340 -0.000 0.000 0.287 158 L C -0.756 176.001 176.870 -0.188 0.000 1.072 158 L CA -0.165 54.578 54.840 -0.161 0.000 0.819 158 L CB 0.328 42.347 42.059 -0.065 0.000 1.176 158 L HN 0.476 nan 8.230 nan 0.000 0.435 159 I N 6.882 127.265 120.570 -0.313 0.000 2.307 159 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 159 I C -0.494 175.575 176.117 -0.079 0.000 1.021 159 I CA -0.509 60.594 61.300 -0.329 0.000 1.224 159 I CB 1.008 38.547 38.000 -0.769 0.000 1.376 159 I HN 0.482 nan 8.210 nan 0.000 0.470 160 L N 6.827 128.087 121.223 0.062 0.000 2.409 160 L HA 0.615 4.954 4.340 -0.000 0.000 0.272 160 L C -0.514 176.524 176.870 0.280 0.000 0.980 160 L CA 0.230 55.191 54.840 0.202 0.000 0.826 160 L CB 2.077 44.248 42.059 0.187 0.000 1.268 160 L HN 0.534 nan 8.230 nan 0.000 0.407 161 T N 6.199 120.969 114.554 0.359 0.000 2.840 161 T HA 0.608 4.957 4.350 -0.000 0.000 0.287 161 T C -0.641 174.151 174.700 0.153 0.000 0.991 161 T CA -0.313 61.989 62.100 0.337 0.000 0.964 161 T CB 0.963 70.063 68.868 0.387 0.000 0.954 161 T HN 0.424 nan 8.240 nan 0.000 0.438 162 L N 3.255 124.526 121.223 0.080 0.000 2.313 162 L HA 0.769 5.109 4.340 -0.000 0.000 0.283 162 L C -0.642 176.276 176.870 0.081 0.000 1.013 162 L CA -1.135 53.723 54.840 0.030 0.000 0.816 162 L CB 1.658 43.765 42.059 0.080 0.000 1.236 162 L HN 0.316 nan 8.230 nan 0.000 0.419 163 V N 2.799 122.714 119.914 0.002 0.000 2.487 163 V HA 0.296 4.416 4.120 -0.000 0.000 0.298 163 V C -0.020 176.038 176.094 -0.060 0.000 1.028 163 V CA -1.023 61.283 62.300 0.011 0.000 0.860 163 V CB 1.993 33.760 31.823 -0.093 0.000 0.991 163 V HN 0.637 nan 8.190 nan 0.000 0.427 164 K N 2.853 123.200 120.400 -0.087 0.000 2.412 164 K HA 0.356 4.676 4.320 -0.000 0.000 0.284 164 K C 0.156 176.666 176.600 -0.151 0.000 1.046 164 K CA 0.141 56.289 56.287 -0.232 0.000 0.999 164 K CB 0.522 32.797 32.500 -0.375 0.000 0.941 164 K HN 0.895 nan 8.250 nan 0.000 0.474 165 T N 0.436 114.910 114.554 -0.134 0.000 3.141 165 T HA 0.433 4.783 4.350 -0.000 0.000 0.377 165 T C 0.708 175.368 174.700 -0.067 0.000 1.258 165 T CA -0.335 61.719 62.100 -0.078 0.000 1.263 165 T CB 0.954 69.806 68.868 -0.027 0.000 1.066 165 T HN 0.806 nan 8.240 nan 0.000 0.546 166 G N 2.984 111.739 108.800 -0.076 0.000 2.622 166 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.307 166 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.307 166 G C 1.250 176.107 174.900 -0.072 0.000 1.226 166 G CA 0.397 45.457 45.100 -0.066 0.000 0.997 166 G HN 1.706 nan 8.290 nan 0.000 0.551 167 A N -0.267 122.523 122.820 -0.049 0.000 2.209 167 A HA 0.564 4.884 4.320 -0.000 0.000 0.212 167 A C 1.254 178.820 177.584 -0.030 0.000 1.158 167 A CA 1.455 53.469 52.037 -0.037 0.000 0.742 167 A CB -0.291 18.699 19.000 -0.018 0.000 0.790 167 A HN 0.751 nan 8.150 nan 0.000 0.472 168 L N -1.200 119.997 121.223 -0.044 0.000 2.313 168 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 168 L C -0.575 176.188 176.870 -0.179 0.000 1.010 168 L CA -1.031 53.777 54.840 -0.053 0.000 0.814 168 L CB 1.877 43.960 42.059 0.040 0.000 1.304 168 L HN -0.140 nan 8.230 nan 0.000 0.441 169 V N 0.095 119.774 119.914 -0.391 0.000 2.435 169 V HA 0.289 4.409 4.120 -0.000 0.000 0.290 169 V C -0.032 175.701 176.094 -0.603 0.000 1.030 169 V CA -0.406 61.568 62.300 -0.544 0.000 0.881 169 V CB 1.858 33.182 31.823 -0.831 0.000 0.983 169 V HN 0.763 nan 8.190 nan 0.000 0.445 170 T N 5.112 119.381 114.554 -0.474 0.000 2.729 170 T HA 0.605 4.955 4.350 -0.000 0.000 0.296 170 T C 0.089 174.428 174.700 -0.603 0.000 0.928 170 T CA -0.127 61.550 62.100 -0.704 0.000 1.045 170 T CB 0.973 69.566 68.868 -0.459 0.000 0.902 170 T HN 0.873 nan 8.240 nan 0.000 0.500 171 A N 3.585 125.907 122.820 -0.830 0.000 2.342 171 A HA 0.816 5.136 4.320 -0.000 0.000 0.323 171 A C -1.112 176.195 177.584 -0.463 0.000 1.125 171 A CA -0.760 50.855 52.037 -0.703 0.000 0.785 171 A CB 0.850 19.121 19.000 -1.214 0.000 1.221 171 A HN 0.832 nan 8.150 nan 0.000 0.463 172 F N 2.901 122.718 119.950 -0.221 0.000 2.612 172 F HA 0.596 5.123 4.527 -0.001 0.000 0.332 172 F C -1.270 174.672 175.800 0.237 0.000 1.167 172 F CA -0.590 57.417 58.000 0.012 0.000 0.970 172 F CB 1.668 40.686 39.000 0.030 0.000 1.234 172 F HN 0.556 nan 8.300 nan 0.000 0.453 173 V N 8.111 128.123 119.914 0.163 0.000 2.808 173 V HA 0.753 4.872 4.120 -0.000 0.000 0.308 173 V C -1.920 174.487 176.094 0.521 0.000 1.099 173 V CA -0.419 62.099 62.300 0.364 0.000 0.920 173 V CB 2.056 34.182 31.823 0.505 0.000 1.014 173 V HN 0.793 nan 8.190 nan 0.000 0.425 174 Y N 4.231 124.693 120.300 0.270 0.000 2.750 174 Y HA 0.849 5.398 4.550 -0.000 0.000 0.335 174 Y C -1.116 174.858 175.900 0.124 0.000 1.252 174 Y CA -0.962 57.306 58.100 0.280 0.000 1.064 174 Y CB 1.348 39.888 38.460 0.135 0.000 1.321 174 Y HN 0.719 nan 8.280 nan 0.000 0.451 175 V N 0.021 119.978 119.914 0.072 0.000 2.680 175 V HA 0.772 4.892 4.120 -0.000 0.000 0.309 175 V C -0.877 175.248 176.094 0.051 0.000 1.052 175 V CA -1.121 61.114 62.300 -0.109 0.000 0.908 175 V CB 1.696 33.367 31.823 -0.253 0.000 1.001 175 V HN 0.784 nan 8.190 nan 0.000 0.431 176 I N 3.778 124.327 120.570 -0.035 0.000 2.382 176 I HA 0.600 4.770 4.170 -0.000 0.000 0.285 176 I C 1.045 177.148 176.117 -0.022 0.000 1.007 176 I CA -0.351 60.976 61.300 0.045 0.000 1.142 176 I CB 1.513 39.537 38.000 0.040 0.000 1.289 176 I HN 0.938 nan 8.210 nan 0.000 0.453 177 G N 4.137 113.004 108.800 0.111 0.000 2.491 177 G HA2 0.383 4.343 3.960 -0.000 0.000 0.242 177 G HA3 0.383 4.343 3.960 -0.000 0.000 0.242 177 G C 0.521 175.439 174.900 0.031 0.000 1.266 177 G CA -0.192 44.989 45.100 0.135 0.000 0.844 177 G HN 0.442 nan 8.290 nan 0.000 0.571 178 V N 1.093 120.978 119.914 -0.048 0.000 3.058 178 V HA 0.103 4.222 4.120 -0.000 0.000 0.233 178 V C 1.608 177.701 176.094 -0.002 0.000 1.255 178 V CA 1.088 63.365 62.300 -0.038 0.000 1.267 178 V CB 0.030 31.797 31.823 -0.093 0.000 1.049 178 V HN 0.873 nan 8.190 nan 0.000 0.486 179 S N 0.997 116.694 115.700 -0.004 0.000 2.580 179 S HA 0.090 4.560 4.470 -0.000 0.000 0.274 179 S C 0.929 175.568 174.600 0.065 0.000 1.329 179 S CA 0.381 58.594 58.200 0.021 0.000 1.036 179 S CB 0.920 64.124 63.200 0.006 0.000 0.919 179 S HN 0.374 nan 8.310 nan 0.000 0.515 180 N N 2.087 120.810 118.700 0.037 0.000 2.061 180 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 180 N C 0.988 176.521 175.510 0.037 0.000 1.030 180 N CA 2.301 55.371 53.050 0.034 0.000 0.856 180 N CB -0.445 38.054 38.487 0.019 0.000 1.023 180 N HN 0.743 nan 8.380 nan 0.000 0.424 181 D N -0.988 119.435 120.400 0.039 0.000 2.178 181 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 181 D C 1.532 177.842 176.300 0.017 0.000 0.980 181 D CA 0.588 54.603 54.000 0.026 0.000 0.842 181 D CB -0.377 40.435 40.800 0.020 0.000 0.948 181 D HN 0.346 nan 8.370 nan 0.000 0.472 182 F N 1.674 121.565 119.950 -0.099 0.000 2.128 182 F HA -0.089 4.438 4.527 -0.000 0.000 0.295 182 F C 1.897 177.623 175.800 -0.124 0.000 1.100 182 F CA 0.958 58.862 58.000 -0.159 0.000 1.260 182 F CB -0.120 38.759 39.000 -0.202 0.000 1.009 182 F HN -0.162 nan 8.300 nan 0.000 0.476 183 N N 0.005 118.710 118.700 0.009 0.000 2.223 183 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 183 N C 1.667 177.117 175.510 -0.100 0.000 1.016 183 N CA 1.185 54.207 53.050 -0.046 0.000 0.863 183 N CB -0.321 38.194 38.487 0.047 0.000 0.983 183 N HN 0.288 nan 8.380 nan 0.000 0.429 184 M N 0.465 120.029 119.600 -0.059 0.000 2.619 184 M HA 0.115 4.595 4.480 -0.000 0.000 0.251 184 M C 1.632 177.958 176.300 0.044 0.000 1.106 184 M CA 0.204 55.496 55.300 -0.012 0.000 1.086 184 M CB -0.654 31.962 32.600 0.027 0.000 1.465 184 M HN 0.109 nan 8.290 nan 0.000 0.506 185 L N 0.197 121.376 121.223 -0.074 0.000 2.187 185 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 185 L C 2.289 179.256 176.870 0.163 0.000 1.100 185 L CA 1.663 56.488 54.840 -0.025 0.000 0.765 185 L CB -1.222 40.668 42.059 -0.281 0.000 0.904 185 L HN 0.418 nan 8.230 nan 0.000 0.437 186 T N -4.698 109.839 114.554 -0.028 0.000 3.098 186 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 186 T C 1.545 176.168 174.700 -0.129 0.000 1.145 186 T CA 1.199 63.177 62.100 -0.203 0.000 1.092 186 T CB -0.600 67.976 68.868 -0.487 0.000 0.908 186 T HN 0.467 nan 8.240 nan 0.000 0.526 187 T N -1.445 113.100 114.554 -0.014 0.000 3.086 187 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 187 T C 0.396 175.009 174.700 -0.146 0.000 1.074 187 T CA -0.461 61.580 62.100 -0.097 0.000 0.988 187 T CB -0.360 68.421 68.868 -0.145 0.000 0.988 187 T HN 0.530 nan 8.240 nan 0.000 0.530 188 H N 1.432 120.538 119.070 0.060 0.000 2.499 188 H HA 0.345 4.901 4.556 -0.000 0.000 0.340 188 H C 0.709 176.170 175.328 0.222 0.000 1.148 188 H CA -0.637 55.459 56.048 0.080 0.000 1.215 188 H CB 2.074 31.840 29.762 0.006 0.000 1.529 188 H HN 0.329 nan 8.280 nan 0.000 0.510 189 K N 0.628 121.191 120.400 0.271 0.000 2.426 189 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 189 K C 0.295 177.074 176.600 0.299 0.000 1.028 189 K CA 0.251 56.730 56.287 0.320 0.000 1.047 189 K CB 0.581 33.194 32.500 0.190 0.000 0.821 189 K HN 0.155 nan 8.250 nan 0.000 0.513 190 N N 1.169 119.919 118.700 0.084 0.000 2.558 190 N HA 0.254 4.993 4.740 -0.000 0.000 0.285 190 N C -1.769 173.510 175.510 -0.385 0.000 1.112 190 N CA -0.602 52.369 53.050 -0.132 0.000 0.857 190 N CB 0.986 39.450 38.487 -0.040 0.000 1.376 190 N HN 0.006 nan 8.380 nan 0.000 0.526 191 I N 2.297 122.364 120.570 -0.837 0.000 2.769 191 I HA 0.490 4.660 4.170 -0.000 0.000 0.298 191 I C -0.607 175.111 176.117 -0.664 0.000 1.128 191 I CA -0.674 60.096 61.300 -0.884 0.000 1.031 191 I CB 2.158 39.248 38.000 -1.516 0.000 1.235 191 I HN 0.632 nan 8.210 nan 0.000 0.423 192 N N 5.488 123.973 118.700 -0.359 0.000 2.406 192 N HA 0.486 5.226 4.740 -0.000 0.000 0.283 192 N C -2.052 173.447 175.510 -0.018 0.000 1.074 192 N CA -0.262 52.646 53.050 -0.237 0.000 0.916 192 N CB 2.555 40.942 38.487 -0.168 0.000 1.639 192 N HN 0.408 nan 8.380 nan 0.000 0.485 193 F N -0.781 119.191 119.950 0.037 0.000 2.645 193 F HA 0.750 5.277 4.527 0.000 0.000 0.310 193 F C -1.262 174.691 175.800 0.256 0.000 1.102 193 F CA -0.697 57.374 58.000 0.119 0.000 0.952 193 F CB 1.892 40.973 39.000 0.135 0.000 1.326 193 F HN 0.193 nan 8.300 nan 0.000 0.456 194 T N 1.636 116.458 114.554 0.446 0.000 2.921 194 T HA 0.724 5.074 4.350 -0.000 0.000 0.297 194 T C -0.840 174.067 174.700 0.346 0.000 1.013 194 T CA -0.605 61.687 62.100 0.321 0.000 0.990 194 T CB 1.601 70.555 68.868 0.142 0.000 1.023 194 T HN 0.960 nan 8.240 nan 0.000 0.447 195 A N 3.083 126.134 122.820 0.384 0.000 2.269 195 A HA 0.586 4.906 4.320 -0.000 0.000 0.302 195 A C 0.026 177.654 177.584 0.073 0.000 1.266 195 A CA -0.579 51.608 52.037 0.250 0.000 0.894 195 A CB 0.228 19.442 19.000 0.358 0.000 1.147 195 A HN 0.811 nan 8.150 nan 0.000 0.537 196 E N 2.407 122.602 120.200 -0.008 0.000 2.134 196 E HA 0.475 4.824 4.350 -0.000 0.000 0.278 196 E C -1.269 175.082 176.600 -0.415 0.000 0.959 196 E CA -0.249 56.015 56.400 -0.227 0.000 0.783 196 E CB 1.508 31.151 29.700 -0.094 0.000 1.095 196 E HN 0.616 nan 8.360 nan 0.000 0.399 197 L N 4.285 125.155 121.223 -0.588 0.000 2.325 197 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 197 L C -0.836 175.559 176.870 -0.792 0.000 1.004 197 L CA -0.692 53.827 54.840 -0.535 0.000 0.823 197 L CB 0.556 42.508 42.059 -0.180 0.000 1.236 197 L HN 0.439 nan 8.230 nan 0.000 0.415 198 F N 2.383 122.115 119.950 -0.363 0.000 2.508 198 F HA 0.656 5.183 4.527 -0.000 0.000 0.325 198 F C -0.317 175.192 175.800 -0.486 0.000 1.090 198 F CA -0.571 57.296 58.000 -0.221 0.000 0.945 198 F CB 1.815 40.769 39.000 -0.077 0.000 1.156 198 F HN 0.130 nan 8.300 nan 0.000 0.463 199 F N 0.658 120.806 119.950 0.329 0.000 2.563 199 F HA 0.353 4.880 4.527 -0.000 0.000 0.316 199 F C -0.044 175.918 175.800 0.269 0.000 1.076 199 F CA -1.172 56.994 58.000 0.276 0.000 0.921 199 F CB 1.392 40.573 39.000 0.302 0.000 1.209 199 F HN 0.462 nan 8.300 nan 0.000 0.462 200 D N -0.486 120.138 120.400 0.373 0.000 2.440 200 D HA 0.114 4.754 4.640 -0.000 0.000 0.269 200 D C 1.204 177.688 176.300 0.306 0.000 1.249 200 D CA -0.113 54.033 54.000 0.243 0.000 1.055 200 D CB 0.172 41.064 40.800 0.154 0.000 1.104 200 D HN 0.423 nan 8.370 nan 0.000 0.561 201 S N -2.166 113.646 115.700 0.187 0.000 2.474 201 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 201 S C 1.457 176.228 174.600 0.285 0.000 0.997 201 S CA 1.156 59.475 58.200 0.198 0.000 0.949 201 S CB -1.136 62.116 63.200 0.088 0.000 0.766 201 S HN 0.725 nan 8.310 nan 0.000 0.517 202 T N -3.535 111.163 114.554 0.239 0.000 3.129 202 T HA 0.577 4.927 4.350 -0.000 0.000 0.267 202 T C 1.248 176.062 174.700 0.190 0.000 1.018 202 T CA 0.320 62.535 62.100 0.191 0.000 0.903 202 T CB 0.081 69.030 68.868 0.135 0.000 1.067 202 T HN 1.141 nan 8.240 nan 0.000 0.549 203 G N 1.641 110.594 108.800 0.255 0.000 2.132 203 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.234 203 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.234 203 G C -0.279 174.787 174.900 0.276 0.000 0.989 203 G CA -0.472 44.731 45.100 0.173 0.000 0.676 203 G HN 0.591 nan 8.290 nan 0.000 0.522 204 N N 0.201 119.097 118.700 0.327 0.000 2.438 204 N HA 0.426 5.166 4.740 -0.000 0.000 0.282 204 N C 0.167 175.873 175.510 0.327 0.000 1.037 204 N CA -0.620 52.604 53.050 0.288 0.000 0.942 204 N CB 1.948 40.533 38.487 0.163 0.000 1.136 204 N HN 0.238 nan 8.380 nan 0.000 0.481 205 L N 2.802 124.172 121.223 0.245 0.000 2.578 205 L HA 0.013 4.353 4.340 -0.000 0.000 0.279 205 L C -0.358 176.481 176.870 -0.052 0.000 1.227 205 L CA 0.519 55.295 54.840 -0.106 0.000 0.900 205 L CB 0.116 42.108 42.059 -0.111 0.000 1.144 205 L HN 0.400 nan 8.230 nan 0.000 0.496 206 L N 5.918 127.088 121.223 -0.089 0.000 2.315 206 L HA 0.202 4.541 4.340 -0.000 0.000 0.278 206 L C 1.470 178.330 176.870 -0.017 0.000 1.088 206 L CA -0.015 54.817 54.840 -0.014 0.000 0.899 206 L CB 0.372 42.446 42.059 0.024 0.000 1.277 206 L HN 0.886 nan 8.230 nan 0.000 0.431 207 T N -3.173 111.369 114.554 -0.020 0.000 2.821 207 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 207 T C 1.776 176.474 174.700 -0.003 0.000 1.046 207 T CA 1.292 63.380 62.100 -0.020 0.000 1.139 207 T CB -0.047 68.808 68.868 -0.020 0.000 0.871 207 T HN 0.447 nan 8.240 nan 0.000 0.454 208 S N 1.414 117.112 115.700 -0.004 0.000 2.474 208 S HA 0.202 4.672 4.470 -0.000 0.000 0.235 208 S C 1.727 176.328 174.600 0.001 0.000 0.997 208 S CA 0.639 58.835 58.200 -0.006 0.000 0.949 208 S CB -0.396 62.795 63.200 -0.015 0.000 0.766 208 S HN 0.479 nan 8.310 nan 0.000 0.517 209 L N 0.130 121.364 121.223 0.018 0.000 2.513 209 L HA 0.217 4.557 4.340 -0.000 0.000 0.222 209 L C 0.430 177.431 176.870 0.218 0.000 1.096 209 L CA 0.163 55.020 54.840 0.028 0.000 0.857 209 L CB 0.077 42.090 42.059 -0.077 0.000 1.026 209 L HN 0.087 nan 8.230 nan 0.000 0.469 210 S N -1.249 114.558 115.700 0.179 0.000 2.664 210 S HA 0.295 4.765 4.470 -0.000 0.000 0.304 210 S C 1.017 175.655 174.600 0.064 0.000 1.099 210 S CA -0.620 57.675 58.200 0.159 0.000 1.003 210 S CB 2.156 65.358 63.200 0.004 0.000 1.092 210 S HN -0.033 nan 8.310 nan 0.000 0.525 211 S N 0.646 116.367 115.700 0.035 0.000 2.368 211 S HA -0.045 4.424 4.470 -0.000 0.000 0.224 211 S C 0.702 175.293 174.600 -0.016 0.000 1.029 211 S CA 0.566 58.777 58.200 0.019 0.000 0.988 211 S CB -0.329 62.893 63.200 0.037 0.000 0.838 211 S HN 0.536 nan 8.310 nan 0.000 0.462 212 L N 2.634 123.842 121.223 -0.026 0.000 2.410 212 L HA 0.205 4.545 4.340 -0.000 0.000 0.273 212 L C 0.589 177.434 176.870 -0.042 0.000 1.144 212 L CA 0.357 55.173 54.840 -0.040 0.000 0.863 212 L CB 0.403 42.442 42.059 -0.034 0.000 1.140 212 L HN -0.196 nan 8.230 nan 0.000 0.463 213 K N 2.768 123.141 120.400 -0.045 0.000 2.358 213 K HA 0.274 4.594 4.320 -0.000 0.000 0.200 213 K C -0.186 176.392 176.600 -0.037 0.000 1.030 213 K CA 0.164 56.428 56.287 -0.038 0.000 1.097 213 K CB 0.272 32.748 32.500 -0.040 0.000 0.862 213 K HN 0.623 nan 8.250 nan 0.000 0.534 214 T N 3.144 117.673 114.554 -0.041 0.000 2.824 214 T HA 0.368 4.718 4.350 -0.000 0.000 0.282 214 T C -2.734 171.950 174.700 -0.027 0.000 0.993 214 T CA -1.708 60.371 62.100 -0.036 0.000 0.967 214 T CB 2.355 71.194 68.868 -0.048 0.000 0.960 214 T HN -0.161 nan 8.240 nan 0.000 0.441 215 P HA 0.165 nan 4.420 nan 0.000 0.267 215 P C -0.375 176.926 177.300 0.001 0.000 1.200 215 P CA -0.302 62.797 63.100 -0.001 0.000 0.772 215 P CB 0.428 32.129 31.700 0.003 0.000 0.855 216 L N 2.377 123.613 121.223 0.022 0.000 2.439 216 L HA 0.407 4.747 4.340 -0.000 0.000 0.261 216 L C 0.950 177.793 176.870 -0.045 0.000 1.153 216 L CA 0.035 54.881 54.840 0.011 0.000 0.808 216 L CB 0.177 42.256 42.059 0.033 0.000 1.126 216 L HN 0.485 nan 8.230 nan 0.000 0.460 217 N N -1.629 117.049 118.700 -0.037 0.000 3.243 217 N HA 0.310 5.050 4.740 -0.000 0.000 0.280 217 N C -1.100 174.348 175.510 -0.104 0.000 1.545 217 N CA -0.701 52.259 53.050 -0.150 0.000 0.854 217 N CB 1.217 39.684 38.487 -0.033 0.000 1.612 217 N HN 0.545 nan 8.380 nan 0.000 0.577 218 H N 0.511 119.604 119.070 0.039 0.000 2.581 218 H HA 0.185 4.741 4.556 -0.000 0.000 0.369 218 H C 0.110 175.422 175.328 -0.026 0.000 1.351 218 H CA -0.102 55.916 56.048 -0.051 0.000 1.434 218 H CB 0.783 30.519 29.762 -0.043 0.000 1.558 218 H HN 0.268 nan 8.280 nan 0.000 0.608 219 K N 0.929 121.257 120.400 -0.120 0.000 2.416 219 K HA 0.080 4.400 4.320 -0.000 0.000 0.283 219 K C -0.672 175.966 176.600 0.063 0.000 1.037 219 K CA 0.063 56.223 56.287 -0.211 0.000 0.995 219 K CB 0.412 32.607 32.500 -0.507 0.000 0.938 219 K HN 0.439 nan 8.250 nan 0.000 0.475 220 S N 3.649 119.480 115.700 0.218 0.000 2.539 220 S HA 0.417 4.887 4.470 -0.000 0.000 0.235 220 S C 0.225 174.933 174.600 0.180 0.000 1.326 220 S CA 0.193 58.486 58.200 0.156 0.000 1.183 220 S CB 0.203 63.490 63.200 0.145 0.000 1.073 220 S HN 1.087 nan 8.310 nan 0.000 0.480 221 G N 4.242 113.122 108.800 0.134 0.000 2.622 221 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.307 221 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.307 221 G C 0.423 175.492 174.900 0.282 0.000 1.226 221 G CA 0.535 45.723 45.100 0.147 0.000 0.997 221 G HN 0.618 nan 8.290 nan 0.000 0.551 222 Q N 1.780 121.724 119.800 0.240 0.000 2.365 222 Q HA 0.178 4.518 4.340 -0.000 0.000 0.203 222 Q C 0.638 176.725 176.000 0.145 0.000 0.929 222 Q CA 0.461 56.421 55.803 0.261 0.000 0.948 222 Q CB 0.077 28.886 28.738 0.118 0.000 1.043 222 Q HN 0.514 nan 8.270 nan 0.000 0.505 223 N N -0.122 118.722 118.700 0.240 0.000 2.545 223 N HA 0.415 5.155 4.740 -0.000 0.000 0.289 223 N C -0.255 175.430 175.510 0.291 0.000 1.279 223 N CA -0.610 52.495 53.050 0.092 0.000 0.824 223 N CB 0.908 39.434 38.487 0.065 0.000 1.395 223 N HN -0.020 nan 8.380 nan 0.000 0.526 224 M N 1.157 120.835 119.600 0.131 0.000 2.211 224 M HA 0.352 4.832 4.480 -0.000 0.000 0.356 224 M C 0.701 177.107 176.300 0.177 0.000 1.216 224 M CA -0.428 55.014 55.300 0.237 0.000 1.134 224 M CB 0.873 33.518 32.600 0.074 0.000 1.564 224 M HN 0.562 nan 8.290 nan 0.000 0.463 225 A N 1.727 124.661 122.820 0.191 0.000 2.346 225 A HA 0.330 4.650 4.320 -0.000 0.000 0.255 225 A C 0.932 178.568 177.584 0.086 0.000 1.113 225 A CA 0.136 52.251 52.037 0.129 0.000 0.798 225 A CB 0.021 19.111 19.000 0.150 0.000 1.073 225 A HN 0.935 nan 8.150 nan 0.000 0.502 226 T N -2.638 111.957 114.554 0.070 0.000 3.043 226 T HA 0.448 4.798 4.350 -0.000 0.000 0.272 226 T C 0.808 175.535 174.700 0.046 0.000 0.990 226 T CA 0.506 62.634 62.100 0.047 0.000 0.897 226 T CB -0.192 68.699 68.868 0.038 0.000 1.111 226 T HN 1.048 nan 8.240 nan 0.000 0.529 227 G N 1.350 110.188 108.800 0.063 0.000 2.543 227 G HA2 0.663 4.623 3.960 -0.000 0.000 0.267 227 G HA3 0.663 4.623 3.960 -0.000 0.000 0.267 227 G C 0.092 175.033 174.900 0.067 0.000 1.406 227 G CA -0.513 44.625 45.100 0.063 0.000 1.048 227 G HN 0.601 nan 8.290 nan 0.000 0.548 228 A N -1.228 121.637 122.820 0.074 0.000 2.366 228 A HA 0.554 4.874 4.320 -0.000 0.000 0.249 228 A C 0.181 177.843 177.584 0.131 0.000 1.084 228 A CA -0.254 51.832 52.037 0.081 0.000 0.794 228 A CB 0.037 19.081 19.000 0.073 0.000 1.034 228 A HN 0.511 nan 8.150 nan 0.000 0.491 229 L N 1.103 122.400 121.223 0.122 0.000 2.326 229 L HA 0.308 4.647 4.340 -0.000 0.000 0.278 229 L C 0.210 177.258 176.870 0.297 0.000 1.092 229 L CA -0.263 54.704 54.840 0.213 0.000 0.810 229 L CB 1.183 43.269 42.059 0.044 0.000 1.153 229 L HN 0.659 nan 8.230 nan 0.000 0.439 230 T N 2.875 117.712 114.554 0.471 0.000 2.728 230 T HA 0.148 4.498 4.350 -0.000 0.000 0.296 230 T C 0.257 175.113 174.700 0.259 0.000 0.940 230 T CA -0.330 61.899 62.100 0.214 0.000 1.013 230 T CB 0.127 69.009 68.868 0.024 0.000 0.912 230 T HN 0.608 nan 8.240 nan 0.000 0.484 231 N N 1.563 120.365 118.700 0.169 0.000 2.714 231 N HA -0.207 4.533 4.740 -0.000 0.000 0.253 231 N C 1.076 176.732 175.510 0.243 0.000 1.024 231 N CA 0.705 53.837 53.050 0.137 0.000 0.726 231 N CB -1.108 37.407 38.487 0.046 0.000 0.908 231 N HN 0.818 nan 8.380 nan 0.000 0.542 232 A N 0.310 123.287 122.820 0.263 0.000 1.933 232 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 232 A C 2.095 179.808 177.584 0.215 0.000 1.175 232 A CA 1.901 54.119 52.037 0.303 0.000 0.628 232 A CB -0.212 18.876 19.000 0.147 0.000 0.814 232 A HN 0.470 nan 8.150 nan 0.000 0.444 233 K N -0.455 120.003 120.400 0.096 0.000 2.211 233 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 233 K C 1.711 178.256 176.600 -0.092 0.000 1.047 233 K CA 1.311 57.583 56.287 -0.025 0.000 0.935 233 K CB -0.457 32.064 32.500 0.034 0.000 0.728 233 K HN 0.409 nan 8.250 nan 0.000 0.452 234 G N -0.731 108.035 108.800 -0.057 0.000 2.679 234 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.212 234 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.212 234 G C 0.791 175.510 174.900 -0.301 0.000 1.137 234 G CA 0.032 45.021 45.100 -0.185 0.000 0.787 234 G HN 0.247 nan 8.290 nan 0.000 0.534 235 F N 0.231 120.109 119.950 -0.119 0.000 2.776 235 F HA 0.382 4.908 4.527 -0.000 0.000 0.300 235 F C 1.488 177.226 175.800 -0.104 0.000 1.116 235 F CA -0.068 57.862 58.000 -0.116 0.000 1.375 235 F CB 0.091 39.016 39.000 -0.126 0.000 1.109 235 F HN -0.040 nan 8.300 nan 0.000 0.585 236 M N 1.984 121.521 119.600 -0.105 0.000 2.247 236 M HA 0.220 4.700 4.480 -0.000 0.000 0.326 236 M C -2.342 173.930 176.300 -0.048 0.000 1.134 236 M CA -2.388 52.718 55.300 -0.324 0.000 1.136 236 M CB -0.135 31.858 32.600 -1.011 0.000 1.454 236 M HN -0.260 nan 8.290 nan 0.000 0.467 237 P HA 0.044 nan 4.420 nan 0.000 0.276 237 P C -0.213 177.224 177.300 0.229 0.000 1.243 237 P CA -0.113 62.919 63.100 -0.113 0.000 0.768 237 P CB 0.346 31.735 31.700 -0.518 0.000 0.856 238 S N 2.740 118.660 115.700 0.367 0.000 2.546 238 S HA 0.011 4.481 4.470 -0.000 0.000 0.290 238 S C 1.550 176.304 174.600 0.258 0.000 1.290 238 S CA 0.359 58.718 58.200 0.264 0.000 1.069 238 S CB -0.334 62.953 63.200 0.145 0.000 0.846 238 S HN 0.589 nan 8.310 nan 0.000 0.495 239 T N 1.984 116.695 114.554 0.261 0.000 3.118 239 T HA 0.007 4.357 4.350 -0.000 0.000 0.260 239 T C 1.524 176.274 174.700 0.084 0.000 1.139 239 T CA 1.004 63.224 62.100 0.200 0.000 1.085 239 T CB -0.439 68.598 68.868 0.281 0.000 0.934 239 T HN 0.622 nan 8.240 nan 0.000 0.518 240 T N 1.791 116.369 114.554 0.041 0.000 2.852 240 T HA 0.293 4.643 4.350 -0.000 0.000 0.256 240 T C 2.476 177.096 174.700 -0.132 0.000 1.038 240 T CA 0.857 62.943 62.100 -0.024 0.000 1.141 240 T CB -0.560 68.301 68.868 -0.012 0.000 0.869 240 T HN 0.544 nan 8.240 nan 0.000 0.439 241 A N 0.623 123.280 122.820 -0.273 0.000 1.930 241 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 241 A C 0.326 177.424 177.584 -0.810 0.000 1.176 241 A CA 0.704 52.364 52.037 -0.630 0.000 0.632 241 A CB -0.414 18.000 19.000 -0.978 0.000 0.819 241 A HN 0.619 nan 8.150 nan 0.000 0.445 242 Y N 0.476 120.749 120.300 -0.044 0.000 2.805 242 Y HA 0.371 4.921 4.550 -0.000 0.000 0.339 242 Y C -2.612 173.172 175.900 -0.193 0.000 1.012 242 Y CA -3.070 54.950 58.100 -0.134 0.000 1.262 242 Y CB 0.803 39.156 38.460 -0.178 0.000 1.100 242 Y HN 0.157 nan 8.280 nan 0.000 0.559 243 P HA 0.149 nan 4.420 nan 0.000 0.276 243 P C -0.757 176.443 177.300 -0.166 0.000 1.252 243 P CA -0.287 62.780 63.100 -0.054 0.000 0.802 243 P CB 1.211 32.908 31.700 -0.006 0.000 1.035 244 F N 0.782 120.745 119.950 0.022 0.000 2.410 244 F HA 0.265 4.792 4.527 0.000 0.000 0.349 244 F C 1.296 177.102 175.800 0.009 0.000 1.117 244 F CA 0.164 58.172 58.000 0.012 0.000 1.104 244 F CB 0.134 39.135 39.000 0.001 0.000 1.122 244 F HN 0.333 nan 8.300 nan 0.000 0.483 245 N N 1.032 119.831 118.700 0.166 0.000 2.747 245 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 245 N C -1.174 174.382 175.510 0.077 0.000 1.107 245 N CA 0.370 53.490 53.050 0.117 0.000 0.707 245 N CB -1.353 37.209 38.487 0.125 0.000 1.054 245 N HN 0.213 nan 8.380 nan 0.000 0.555 246 V N 1.076 121.024 119.914 0.057 0.000 2.294 246 V HA 0.160 4.279 4.120 -0.000 0.000 0.272 246 V C 1.303 177.419 176.094 0.037 0.000 1.027 246 V CA -0.545 61.780 62.300 0.041 0.000 0.823 246 V CB 1.129 32.971 31.823 0.032 0.000 1.030 246 V HN 0.226 nan 8.190 nan 0.000 0.457 247 N N 2.443 121.167 118.700 0.041 0.000 2.244 247 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 247 N C 1.977 177.513 175.510 0.044 0.000 1.016 247 N CA 1.204 54.281 53.050 0.045 0.000 0.866 247 N CB -0.010 38.502 38.487 0.042 0.000 0.980 247 N HN 0.744 nan 8.380 nan 0.000 0.430 248 S N 0.453 116.175 115.700 0.036 0.000 2.481 248 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 248 S C 1.477 176.098 174.600 0.035 0.000 0.996 248 S CA 0.461 58.681 58.200 0.033 0.000 0.942 248 S CB 0.092 63.307 63.200 0.026 0.000 0.768 248 S HN 0.251 nan 8.310 nan 0.000 0.520 249 R N 0.498 121.018 120.500 0.033 0.000 2.543 249 R HA 0.283 4.623 4.340 -0.000 0.000 0.323 249 R C 1.737 178.061 176.300 0.039 0.000 1.002 249 R CA 0.227 56.345 56.100 0.029 0.000 1.106 249 R CB 0.082 30.387 30.300 0.009 0.000 1.280 249 R HN 0.644 nan 8.270 nan 0.000 0.549 250 E N 2.229 122.465 120.200 0.060 0.000 2.153 250 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 250 E C 0.967 177.656 176.600 0.149 0.000 0.988 250 E CA 1.245 57.691 56.400 0.076 0.000 0.811 250 E CB 0.208 29.981 29.700 0.122 0.000 0.746 250 E HN 0.185 nan 8.360 nan 0.000 0.466 251 K N 0.309 120.824 120.400 0.192 0.000 2.211 251 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 251 K C 1.883 178.631 176.600 0.247 0.000 1.047 251 K CA 1.473 57.927 56.287 0.279 0.000 0.935 251 K CB -0.030 32.575 32.500 0.176 0.000 0.728 251 K HN 0.267 nan 8.250 nan 0.000 0.452 252 E N 0.488 120.768 120.200 0.132 0.000 2.418 252 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 252 E C 1.125 177.810 176.600 0.143 0.000 1.026 252 E CA 0.274 56.745 56.400 0.119 0.000 0.862 252 E CB 0.072 29.800 29.700 0.048 0.000 0.799 252 E HN 0.293 nan 8.360 nan 0.000 0.518 253 N N 0.000 118.682 118.700 -0.031 0.000 2.461 253 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 253 N C -0.512 174.720 175.510 -0.463 0.000 1.134 253 N CA 0.510 53.414 53.050 -0.244 0.000 0.878 253 N CB 0.367 38.554 38.487 -0.500 0.000 0.972 253 N HN 0.166 nan 8.380 nan 0.000 0.456 254 Y N 0.251 120.512 120.300 -0.065 0.000 2.387 254 Y HA 0.525 5.075 4.550 -0.001 0.000 0.336 254 Y C 0.245 175.956 175.900 -0.315 0.000 1.067 254 Y CA -0.657 57.282 58.100 -0.268 0.000 1.114 254 Y CB 1.609 39.925 38.460 -0.240 0.000 1.208 254 Y HN -0.263 nan 8.280 nan 0.000 0.458 255 I N 2.941 123.279 120.570 -0.387 0.000 2.608 255 I HA 0.428 4.598 4.170 -0.000 0.000 0.295 255 I C -1.373 174.413 176.117 -0.551 0.000 1.049 255 I CA -0.945 60.187 61.300 -0.279 0.000 1.063 255 I CB 2.042 39.951 38.000 -0.153 0.000 1.248 255 I HN 0.514 nan 8.210 nan 0.000 0.424 256 Y N 2.491 122.821 120.300 0.049 0.000 2.553 256 Y HA 0.856 5.406 4.550 -0.000 0.000 0.347 256 Y C 0.449 176.364 175.900 0.025 0.000 1.019 256 Y CA -0.724 57.350 58.100 -0.042 0.000 1.032 256 Y CB 2.390 40.819 38.460 -0.051 0.000 1.284 256 Y HN 0.653 nan 8.280 nan 0.000 0.466 257 G N -0.286 108.495 108.800 -0.031 0.000 2.561 257 G HA2 0.571 4.531 3.960 -0.000 0.000 0.310 257 G HA3 0.571 4.531 3.960 -0.000 0.000 0.310 257 G C -1.691 173.050 174.900 -0.264 0.000 1.292 257 G CA -0.886 44.193 45.100 -0.036 0.000 0.811 257 G HN 0.421 nan 8.290 nan 0.000 0.482 258 T N -0.320 114.134 114.554 -0.168 0.000 2.886 258 T HA 0.603 4.952 4.350 -0.000 0.000 0.292 258 T C -0.049 174.501 174.700 -0.250 0.000 1.012 258 T CA -0.118 61.826 62.100 -0.261 0.000 0.982 258 T CB 0.802 69.545 68.868 -0.208 0.000 1.018 258 T HN 1.348 nan 8.240 nan 0.000 0.451 259 C N 1.358 120.444 119.300 -0.357 0.000 3.119 259 C HA 0.959 5.419 4.460 -0.000 0.000 0.359 259 C C -1.699 172.965 174.990 -0.544 0.000 1.486 259 C CA -1.069 57.834 59.018 -0.192 0.000 1.556 259 C CB 0.253 28.087 27.740 0.157 0.000 2.063 259 C HN 0.817 nan 8.230 nan 0.000 0.454 260 Y N -0.946 119.461 120.300 0.177 0.000 2.457 260 Y HA 0.537 5.086 4.550 -0.001 0.000 0.343 260 Y C -0.622 175.398 175.900 0.200 0.000 0.994 260 Y CA -0.557 57.640 58.100 0.162 0.000 1.031 260 Y CB 1.257 39.773 38.460 0.094 0.000 1.246 260 Y HN 0.838 nan 8.280 nan 0.000 0.449 261 Y N 1.737 122.172 120.300 0.226 0.000 2.320 261 Y HA 0.499 5.049 4.550 -0.000 0.000 0.334 261 Y C -0.184 175.797 175.900 0.134 0.000 1.055 261 Y CA -0.579 57.595 58.100 0.123 0.000 1.143 261 Y CB 1.217 39.660 38.460 -0.029 0.000 1.193 261 Y HN 0.613 nan 8.280 nan 0.000 0.477 262 T N 7.095 121.270 114.554 -0.632 0.000 2.727 262 T HA 0.608 4.958 4.350 -0.000 0.000 0.298 262 T C 0.051 174.270 174.700 -0.802 0.000 0.942 262 T CA -0.353 61.456 62.100 -0.485 0.000 0.997 262 T CB 0.101 68.804 68.868 -0.275 0.000 0.917 262 T HN 0.825 nan 8.240 nan 0.000 0.487 263 A N 2.747 125.346 122.820 -0.368 0.000 2.313 263 A HA 0.488 4.808 4.320 -0.000 0.000 0.261 263 A C 1.770 179.334 177.584 -0.032 0.000 1.090 263 A CA -0.257 51.702 52.037 -0.129 0.000 0.807 263 A CB 0.110 19.177 19.000 0.110 0.000 1.055 263 A HN 0.883 nan 8.150 nan 0.000 0.492 264 S N 0.118 115.831 115.700 0.022 0.000 2.420 264 S HA -0.197 4.273 4.470 -0.000 0.000 0.237 264 S C 0.846 175.376 174.600 -0.116 0.000 1.023 264 S CA 1.606 59.796 58.200 -0.016 0.000 0.991 264 S CB -0.453 62.745 63.200 -0.002 0.000 0.792 264 S HN 0.844 nan 8.310 nan 0.000 0.488 265 D N 0.089 120.446 120.400 -0.073 0.000 2.342 265 D HA 0.026 4.666 4.640 -0.000 0.000 0.221 265 D C 0.265 176.543 176.300 -0.037 0.000 1.101 265 D CA -0.126 53.801 54.000 -0.121 0.000 0.837 265 D CB -1.381 39.392 40.800 -0.044 0.000 0.938 265 D HN 0.728 nan 8.370 nan 0.000 0.508 266 H N -1.205 117.844 119.070 -0.035 0.000 3.080 266 H HA -0.163 4.393 4.556 -0.000 0.000 0.254 266 H C -0.129 175.179 175.328 -0.033 0.000 1.179 266 H CA 0.531 56.551 56.048 -0.047 0.000 1.144 266 H CB -2.012 27.728 29.762 -0.036 0.000 1.261 266 H HN 0.444 nan 8.280 nan 0.000 0.333 267 T N -1.455 113.158 114.554 0.098 0.000 2.882 267 T HA 0.691 5.041 4.350 -0.000 0.000 0.287 267 T C 0.581 175.327 174.700 0.076 0.000 1.014 267 T CA -0.372 61.773 62.100 0.075 0.000 1.049 267 T CB 2.255 71.175 68.868 0.086 0.000 1.001 267 T HN 0.464 nan 8.240 nan 0.000 0.525 268 A N 1.962 124.829 122.820 0.078 0.000 2.260 268 A HA 0.608 4.928 4.320 -0.000 0.000 0.314 268 A C -0.790 176.950 177.584 0.259 0.000 1.257 268 A CA -0.821 51.295 52.037 0.131 0.000 0.871 268 A CB -0.090 18.912 19.000 0.004 0.000 1.166 268 A HN 0.861 nan 8.150 nan 0.000 0.522 269 F N 6.335 126.389 119.950 0.173 0.000 2.385 269 F HA 0.533 5.060 4.527 0.000 0.000 0.360 269 F C -2.118 173.746 175.800 0.107 0.000 1.122 269 F CA -2.379 55.691 58.000 0.117 0.000 1.090 269 F CB 1.739 40.779 39.000 0.068 0.000 1.150 269 F HN 0.357 nan 8.300 nan 0.000 0.472 270 P HA 0.237 nan 4.420 nan 0.000 0.276 270 P C -0.822 176.294 177.300 -0.307 0.000 1.235 270 P CA 0.165 63.064 63.100 -0.334 0.000 0.772 270 P CB 1.404 32.950 31.700 -0.256 0.000 0.871 271 I N 3.033 123.487 120.570 -0.192 0.000 2.406 271 I HA 0.234 4.403 4.170 -0.000 0.000 0.290 271 I C 0.179 176.262 176.117 -0.057 0.000 0.999 271 I CA -0.851 60.483 61.300 0.056 0.000 1.124 271 I CB 1.606 39.762 38.000 0.259 0.000 1.289 271 I HN 0.113 nan 8.210 nan 0.000 0.441 272 D N 6.698 127.092 120.400 -0.010 0.000 2.389 272 D HA 0.325 4.964 4.640 -0.000 0.000 0.247 272 D C -0.404 175.779 176.300 -0.196 0.000 1.128 272 D CA 0.409 54.345 54.000 -0.106 0.000 0.884 272 D CB 2.013 42.777 40.800 -0.060 0.000 1.194 272 D HN 0.365 nan 8.370 nan 0.000 0.441 273 I N 0.521 120.869 120.570 -0.370 0.000 2.533 273 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 273 I C -1.042 174.763 176.117 -0.520 0.000 1.056 273 I CA -0.305 60.625 61.300 -0.618 0.000 1.057 273 I CB 1.582 38.965 38.000 -1.028 0.000 1.240 273 I HN 0.176 nan 8.210 nan 0.000 0.423 274 S N 5.731 121.148 115.700 -0.470 0.000 2.526 274 S HA 0.804 5.274 4.470 -0.000 0.000 0.293 274 S C -1.358 172.951 174.600 -0.486 0.000 1.092 274 S CA -0.469 57.485 58.200 -0.410 0.000 0.980 274 S CB 1.755 64.821 63.200 -0.223 0.000 1.048 274 S HN 0.430 nan 8.310 nan 0.000 0.483 275 V N 5.171 124.777 119.914 -0.513 0.000 2.540 275 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 275 V C -0.279 175.585 176.094 -0.382 0.000 1.035 275 V CA -0.652 61.350 62.300 -0.498 0.000 0.873 275 V CB 1.649 33.022 31.823 -0.749 0.000 0.992 275 V HN 0.964 nan 8.190 nan 0.000 0.428 276 M N 5.546 124.961 119.600 -0.309 0.000 2.227 276 M HA 0.606 5.085 4.480 -0.000 0.000 0.335 276 M C -1.561 174.519 176.300 -0.367 0.000 1.053 276 M CA -0.511 54.572 55.300 -0.361 0.000 0.973 276 M CB 1.236 33.673 32.600 -0.272 0.000 1.623 276 M HN 0.541 nan 8.290 nan 0.000 0.434 277 L N 5.732 126.684 121.223 -0.452 0.000 2.295 277 L HA 0.456 4.795 4.340 -0.000 0.000 0.285 277 L C 0.524 177.163 176.870 -0.386 0.000 1.035 277 L CA -0.795 53.774 54.840 -0.452 0.000 0.806 277 L CB 1.042 42.648 42.059 -0.755 0.000 1.214 277 L HN 0.919 nan 8.230 nan 0.000 0.426 278 N N 1.955 120.453 118.700 -0.336 0.000 1.156 278 N HA -0.382 4.358 4.740 -0.000 0.000 0.125 278 N C 0.993 176.146 175.510 -0.595 0.000 0.726 278 N CA 1.464 54.115 53.050 -0.665 0.000 0.887 278 N CB -0.583 37.255 38.487 -1.081 0.000 1.163 278 N HN 0.844 nan 8.380 nan 0.000 0.564 279 Q N -0.059 119.271 119.800 -0.784 0.000 3.147 279 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 279 Q C -0.674 175.327 176.000 0.001 0.000 2.797 279 Q CA 2.596 58.210 55.803 -0.314 0.000 0.245 279 Q CB -0.784 27.800 28.738 -0.255 0.000 0.196 279 Q HN 0.900 nan 8.270 nan 0.000 0.449 280 R N 0.200 120.782 120.500 0.137 0.000 2.532 280 R HA 0.873 5.213 4.340 -0.000 0.000 0.297 280 R C -0.372 176.184 176.300 0.427 0.000 0.984 280 R CA 0.030 56.312 56.100 0.303 0.000 0.884 280 R CB 1.888 32.286 30.300 0.164 0.000 1.182 280 R HN 0.250 nan 8.270 nan 0.000 0.442 281 A N 2.507 125.542 122.820 0.358 0.000 2.304 281 A HA 0.273 4.593 4.320 -0.000 0.000 0.271 281 A C 0.570 178.172 177.584 0.030 0.000 1.091 281 A CA -0.698 51.432 52.037 0.155 0.000 0.812 281 A CB 0.596 19.482 19.000 -0.191 0.000 1.056 281 A HN 0.797 nan 8.150 nan 0.000 0.489 282 L N 0.680 121.826 121.223 -0.129 0.000 2.202 282 L HA 0.177 4.517 4.340 -0.000 0.000 0.205 282 L C 0.850 177.597 176.870 -0.205 0.000 1.083 282 L CA 1.727 56.403 54.840 -0.274 0.000 0.790 282 L CB -0.478 41.139 42.059 -0.736 0.000 0.942 282 L HN 0.971 nan 8.230 nan 0.000 0.452 283 N N -4.358 114.221 118.700 -0.201 0.000 3.308 283 N HA 0.046 4.785 4.740 -0.000 0.000 0.276 283 N C -0.377 175.043 175.510 -0.150 0.000 1.533 283 N CA -0.687 52.271 53.050 -0.152 0.000 0.878 283 N CB 0.036 38.436 38.487 -0.144 0.000 1.566 283 N HN -0.275 nan 8.380 nan 0.000 0.546 284 N N 0.388 119.014 118.700 -0.122 0.000 2.381 284 N HA -0.083 4.656 4.740 -0.000 0.000 0.182 284 N C 0.767 176.208 175.510 -0.116 0.000 1.025 284 N CA 1.071 54.048 53.050 -0.122 0.000 0.888 284 N CB -0.049 38.384 38.487 -0.090 0.000 0.965 284 N HN 0.529 nan 8.380 nan 0.000 0.438 285 E N -0.168 119.973 120.200 -0.097 0.000 2.152 285 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 285 E C 0.512 177.081 176.600 -0.052 0.000 0.983 285 E CA 0.638 57.000 56.400 -0.064 0.000 0.818 285 E CB -0.034 29.636 29.700 -0.050 0.000 0.758 285 E HN 0.306 nan 8.360 nan 0.000 0.467 286 T N -0.992 113.514 114.554 -0.080 0.000 2.738 286 T HA 0.253 4.603 4.350 -0.000 0.000 0.294 286 T C 0.690 175.323 174.700 -0.111 0.000 0.914 286 T CA -0.517 61.581 62.100 -0.004 0.000 1.052 286 T CB 1.468 70.352 68.868 0.027 0.000 0.897 286 T HN -0.221 nan 8.240 nan 0.000 0.522 287 S N 2.688 118.327 115.700 -0.103 0.000 2.492 287 S HA 0.236 4.706 4.470 -0.000 0.000 0.218 287 S C -0.485 173.769 174.600 -0.575 0.000 1.016 287 S CA -0.010 57.914 58.200 -0.460 0.000 0.916 287 S CB -0.164 62.718 63.200 -0.529 0.000 0.791 287 S HN 0.840 nan 8.310 nan 0.000 0.513 288 Y N -0.489 120.051 120.300 0.400 0.000 2.562 288 Y HA 0.565 5.115 4.550 -0.000 0.000 0.345 288 Y C -0.552 175.673 175.900 0.541 0.000 1.045 288 Y CA -1.420 56.978 58.100 0.497 0.000 1.028 288 Y CB 1.221 39.861 38.460 0.300 0.000 1.297 288 Y HN -0.080 nan 8.280 nan 0.000 0.463 289 C N 2.869 122.485 119.300 0.527 0.000 2.609 289 C HA 0.736 5.195 4.460 -0.000 0.000 0.313 289 C C -0.592 174.442 174.990 0.073 0.000 1.175 289 C CA -1.036 58.152 59.018 0.283 0.000 1.434 289 C CB 0.688 28.601 27.740 0.288 0.000 2.005 289 C HN 0.677 nan 8.230 nan 0.000 0.471 290 I N 2.572 123.147 120.570 0.009 0.000 2.410 290 I HA 0.475 4.644 4.170 -0.000 0.000 0.286 290 I C -0.190 175.836 176.117 -0.153 0.000 1.009 290 I CA -0.374 60.891 61.300 -0.059 0.000 1.111 290 I CB 1.039 39.098 38.000 0.098 0.000 1.262 290 I HN 0.578 nan 8.210 nan 0.000 0.443 291 R N 5.540 125.932 120.500 -0.180 0.000 2.393 291 R HA 0.671 5.011 4.340 -0.000 0.000 0.315 291 R C -1.255 174.929 176.300 -0.193 0.000 0.952 291 R CA -0.782 55.218 56.100 -0.166 0.000 0.842 291 R CB 2.462 32.686 30.300 -0.126 0.000 1.163 291 R HN 0.305 nan 8.270 nan 0.000 0.450 292 V N 2.717 122.529 119.914 -0.171 0.000 2.378 292 V HA 0.327 4.447 4.120 -0.000 0.000 0.288 292 V C -0.119 175.771 176.094 -0.340 0.000 1.016 292 V CA -0.654 61.430 62.300 -0.360 0.000 0.840 292 V CB 1.832 33.399 31.823 -0.427 0.000 0.994 292 V HN 0.727 nan 8.190 nan 0.000 0.431 293 T N 4.917 119.219 114.554 -0.421 0.000 2.770 293 T HA 0.411 4.761 4.350 -0.000 0.000 0.283 293 T C -0.557 173.884 174.700 -0.432 0.000 0.988 293 T CA -0.272 61.667 62.100 -0.270 0.000 0.957 293 T CB 0.676 69.443 68.868 -0.168 0.000 0.930 293 T HN 0.569 nan 8.240 nan 0.000 0.443 294 W N 2.902 123.919 121.300 -0.473 0.000 2.438 294 W HA 0.560 5.220 4.660 0.000 0.000 0.324 294 W C 0.520 176.708 176.519 -0.553 0.000 1.119 294 W CA -0.737 56.277 57.345 -0.551 0.000 1.221 294 W CB 1.381 30.347 29.460 -0.823 0.000 1.253 294 W HN 0.694 nan 8.180 nan 0.000 0.555 295 S N 2.268 117.939 115.700 -0.048 0.000 2.537 295 S HA 0.722 5.192 4.470 -0.000 0.000 0.271 295 S C -1.551 173.163 174.600 0.191 0.000 1.148 295 S CA -0.907 57.245 58.200 -0.080 0.000 0.868 295 S CB 1.613 64.743 63.200 -0.116 0.000 1.115 295 S HN 0.554 nan 8.310 nan 0.000 0.461 296 W N 0.854 122.173 121.300 0.033 0.000 3.118 296 W HA 0.828 5.487 4.660 -0.000 0.000 0.328 296 W C -1.659 174.905 176.519 0.075 0.000 1.239 296 W CA -0.704 56.688 57.345 0.078 0.000 1.176 296 W CB 1.146 30.755 29.460 0.248 0.000 1.433 296 W HN 0.763 nan 8.180 nan 0.000 0.562 297 N N 1.672 120.554 118.700 0.303 0.000 2.629 297 N HA 0.408 5.148 4.740 -0.000 0.000 0.277 297 N C -1.212 174.428 175.510 0.218 0.000 1.188 297 N CA -0.053 53.121 53.050 0.207 0.000 0.835 297 N CB 1.425 39.952 38.487 0.066 0.000 1.420 297 N HN 0.719 nan 8.380 nan 0.000 0.542 298 T N -1.493 113.243 114.554 0.304 0.000 2.883 298 T HA 0.614 4.964 4.350 -0.000 0.000 0.284 298 T C 1.298 176.103 174.700 0.175 0.000 1.041 298 T CA -0.263 61.962 62.100 0.208 0.000 1.007 298 T CB 1.144 70.153 68.868 0.236 0.000 1.220 298 T HN 0.178 nan 8.240 nan 0.000 0.552 299 G N 0.033 108.908 108.800 0.125 0.000 2.421 299 G HA2 0.177 4.137 3.960 -0.000 0.000 0.216 299 G HA3 0.177 4.137 3.960 -0.000 0.000 0.216 299 G C 0.261 175.232 174.900 0.118 0.000 1.171 299 G CA 0.829 45.988 45.100 0.100 0.000 0.775 299 G HN 0.780 nan 8.290 nan 0.000 0.543 300 V N 0.587 120.591 119.914 0.150 0.000 2.581 300 V HA 0.722 4.842 4.120 -0.000 0.000 0.303 300 V C 0.510 176.721 176.094 0.195 0.000 1.041 300 V CA -1.054 61.331 62.300 0.141 0.000 0.907 300 V CB 1.335 33.230 31.823 0.120 0.000 0.994 300 V HN 0.460 nan 8.190 nan 0.000 0.442 301 A N 5.021 127.902 122.820 0.102 0.000 2.332 301 A HA 0.556 4.875 4.320 -0.000 0.000 0.258 301 A C -1.336 176.118 177.584 -0.216 0.000 1.087 301 A CA -1.077 50.969 52.037 0.014 0.000 0.802 301 A CB -0.083 18.921 19.000 0.006 0.000 1.042 301 A HN 0.719 nan 8.150 nan 0.000 0.489 302 P HA -0.099 nan 4.420 nan 0.000 0.216 302 P C 0.132 177.244 177.300 -0.313 0.000 1.153 302 P CA 1.448 63.999 63.100 -0.914 0.000 0.858 302 P CB 0.218 31.041 31.700 -1.461 0.000 0.789 303 E N -1.775 118.278 120.200 -0.246 0.000 2.416 303 E HA 0.374 4.724 4.350 -0.000 0.000 0.273 303 E C -0.643 175.907 176.600 -0.083 0.000 0.935 303 E CA -0.939 55.397 56.400 -0.106 0.000 0.784 303 E CB 2.382 32.032 29.700 -0.084 0.000 1.301 303 E HN -0.219 nan 8.360 nan 0.000 0.454 304 V N -1.375 118.509 119.914 -0.051 0.000 3.109 304 V HA 0.252 4.372 4.120 -0.000 0.000 0.317 304 V C 1.389 177.455 176.094 -0.048 0.000 1.074 304 V CA -0.509 61.761 62.300 -0.050 0.000 1.033 304 V CB 1.179 32.983 31.823 -0.033 0.000 1.111 304 V HN 0.642 nan 8.190 nan 0.000 0.458 305 Q N 0.760 120.529 119.800 -0.051 0.000 2.133 305 Q HA -0.206 4.134 4.340 -0.000 0.000 0.208 305 Q C 2.110 178.095 176.000 -0.026 0.000 0.991 305 Q CA 2.715 58.492 55.803 -0.042 0.000 0.867 305 Q CB -0.425 28.288 28.738 -0.041 0.000 0.911 305 Q HN 1.103 nan 8.270 nan 0.000 0.417 306 T N -2.504 112.037 114.554 -0.022 0.000 3.055 306 T HA -0.009 4.340 4.350 -0.000 0.000 0.265 306 T C 1.761 176.455 174.700 -0.010 0.000 1.111 306 T CA 0.976 63.068 62.100 -0.014 0.000 1.118 306 T CB 0.016 68.876 68.868 -0.014 0.000 0.909 306 T HN 0.258 nan 8.240 nan 0.000 0.501 307 S N 0.263 115.957 115.700 -0.010 0.000 2.539 307 S HA 0.636 5.106 4.470 -0.000 0.000 0.221 307 S C 0.879 175.488 174.600 0.016 0.000 0.987 307 S CA -0.307 57.893 58.200 -0.000 0.000 0.929 307 S CB -0.057 63.142 63.200 -0.001 0.000 0.832 307 S HN 0.687 nan 8.310 nan 0.000 0.492 308 A N 1.841 124.664 122.820 0.004 0.000 2.388 308 A HA 0.622 4.942 4.320 -0.000 0.000 0.257 308 A C 1.066 178.668 177.584 0.030 0.000 1.095 308 A CA 0.207 52.251 52.037 0.012 0.000 0.791 308 A CB 0.475 19.462 19.000 -0.021 0.000 1.029 308 A HN 0.585 nan 8.150 nan 0.000 0.489 309 T N -1.198 113.392 114.554 0.059 0.000 3.359 309 T HA 0.352 4.702 4.350 -0.000 0.000 0.160 309 T C 0.356 175.099 174.700 0.071 0.000 0.924 309 T CA 0.683 62.818 62.100 0.059 0.000 0.951 309 T CB 0.040 68.946 68.868 0.064 0.000 1.404 309 T HN 0.562 nan 8.240 nan 0.000 0.309 310 T N 3.034 117.654 114.554 0.110 0.000 2.824 310 T HA 0.649 4.999 4.350 -0.000 0.000 0.282 310 T C -1.258 173.556 174.700 0.190 0.000 0.993 310 T CA -0.548 61.627 62.100 0.125 0.000 0.967 310 T CB 1.842 70.779 68.868 0.114 0.000 0.960 310 T HN 0.437 nan 8.240 nan 0.000 0.441 311 L N 5.324 126.629 121.223 0.136 0.000 2.433 311 L HA 0.450 4.790 4.340 -0.000 0.000 0.284 311 L C -0.852 176.163 176.870 0.241 0.000 1.120 311 L CA 0.009 54.916 54.840 0.113 0.000 0.879 311 L CB -0.596 41.366 42.059 -0.163 0.000 1.232 311 L HN 0.430 nan 8.230 nan 0.000 0.454 312 V N 3.913 124.018 119.914 0.318 0.000 2.459 312 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 312 V C 0.332 176.608 176.094 0.304 0.000 1.029 312 V CA -0.449 62.015 62.300 0.272 0.000 0.874 312 V CB 1.975 33.918 31.823 0.199 0.000 0.985 312 V HN 0.817 nan 8.190 nan 0.000 0.438 313 T N 0.776 115.497 114.554 0.279 0.000 2.859 313 T HA 0.542 4.891 4.350 -0.000 0.000 0.281 313 T C 0.163 175.006 174.700 0.239 0.000 1.005 313 T CA -0.461 61.814 62.100 0.291 0.000 1.025 313 T CB 1.470 70.515 68.868 0.295 0.000 0.977 313 T HN 0.838 nan 8.240 nan 0.000 0.458 314 S N 2.836 118.654 115.700 0.197 0.000 2.560 314 S HA 0.302 4.772 4.470 -0.000 0.000 0.284 314 S C -2.604 172.036 174.600 0.067 0.000 1.327 314 S CA -1.033 57.213 58.200 0.077 0.000 1.055 314 S CB -0.515 62.794 63.200 0.181 0.000 0.868 314 S HN 0.617 nan 8.310 nan 0.000 0.506 315 P HA 0.175 nan 4.420 nan 0.000 0.264 315 P C -0.922 176.385 177.300 0.013 0.000 1.193 315 P CA -0.051 62.861 63.100 -0.313 0.000 0.763 315 P CB 0.039 31.167 31.700 -0.953 0.000 0.810 316 F N 3.766 123.718 119.950 0.003 0.000 2.415 316 F HA 0.394 4.920 4.527 -0.001 0.000 0.348 316 F C -0.229 175.665 175.800 0.156 0.000 1.119 316 F CA -0.211 57.859 58.000 0.116 0.000 1.069 316 F CB 0.847 39.937 39.000 0.151 0.000 1.124 316 F HN 0.087 nan 8.300 nan 0.000 0.472 317 T N 8.186 122.494 114.554 -0.410 0.000 2.771 317 T HA 0.558 4.908 4.350 -0.000 0.000 0.281 317 T C -0.823 173.507 174.700 -0.616 0.000 0.982 317 T CA -0.176 61.707 62.100 -0.362 0.000 0.978 317 T CB 0.347 69.173 68.868 -0.071 0.000 0.930 317 T HN 0.453 nan 8.240 nan 0.000 0.447 318 F N 0.711 120.286 119.950 -0.625 0.000 2.640 318 F HA 0.846 5.373 4.527 -0.001 0.000 0.324 318 F C -1.601 173.978 175.800 -0.368 0.000 1.077 318 F CA -1.731 56.044 58.000 -0.375 0.000 0.965 318 F CB 1.276 40.146 39.000 -0.216 0.000 1.351 318 F HN 0.386 nan 8.300 nan 0.000 0.487 319 Y N 0.506 120.864 120.300 0.096 0.000 2.499 319 Y HA 0.630 5.180 4.550 0.001 0.000 0.347 319 Y C -1.009 174.998 175.900 0.178 0.000 0.987 319 Y CA -1.071 57.010 58.100 -0.032 0.000 1.044 319 Y CB 2.194 40.643 38.460 -0.018 0.000 1.245 319 Y HN 0.694 nan 8.280 nan 0.000 0.461 320 Y N -0.981 119.432 120.300 0.188 0.000 2.581 320 Y HA 0.671 5.221 4.550 -0.000 0.000 0.337 320 Y C -1.414 174.630 175.900 0.240 0.000 1.108 320 Y CA -2.053 56.180 58.100 0.222 0.000 1.033 320 Y CB 0.683 39.150 38.460 0.012 0.000 1.318 320 Y HN 0.457 nan 8.280 nan 0.000 0.459 321 I N 4.610 125.535 120.570 0.591 0.000 2.517 321 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 321 I C 0.422 176.783 176.117 0.407 0.000 1.106 321 I CA -0.149 61.357 61.300 0.343 0.000 1.402 321 I CB 0.472 38.577 38.000 0.175 0.000 1.399 321 I HN 0.704 nan 8.210 nan 0.000 0.535 322 R N 4.882 125.500 120.500 0.198 0.000 2.410 322 R HA 0.382 4.721 4.340 -0.000 0.000 0.288 322 R C -0.227 176.132 176.300 0.099 0.000 1.051 322 R CA -0.791 55.410 56.100 0.168 0.000 1.021 322 R CB 1.075 31.366 30.300 -0.015 0.000 1.032 322 R HN 0.442 nan 8.270 nan 0.000 0.481 323 E N 1.500 121.748 120.200 0.079 0.000 2.459 323 E HA -0.070 4.280 4.350 -0.000 0.000 0.264 323 E C -0.683 175.911 176.600 -0.009 0.000 1.055 323 E CA 0.370 56.792 56.400 0.037 0.000 0.957 323 E CB 0.564 30.239 29.700 -0.043 0.000 0.952 323 E HN 0.465 nan 8.360 nan 0.000 0.448 324 D N 2.723 123.130 120.400 0.012 0.000 2.304 324 D HA 0.063 4.703 4.640 -0.000 0.000 0.247 324 D C -0.269 176.022 176.300 -0.015 0.000 1.089 324 D CA -0.265 53.729 54.000 -0.009 0.000 0.910 324 D CB 0.655 41.460 40.800 0.009 0.000 1.199 324 D HN 0.430 nan 8.370 nan 0.000 0.426 325 D N 0.000 120.378 120.400 -0.036 0.000 6.856 325 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 325 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 325 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683