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 3m58_1_A DATA FIRST_RESID 109 DATA SEQUENCE GYKDNIRHGV CWIYYPDGGS LVGEVNEDGE MTGEKIAYVY PDERTALYGK DATA SEQUENCE FIDGEMIEGK LATLMSTEEG RPHFELMPGN SVYHFDKSTS SCISTNALLP DATA SEQUENCE DPYESERVYV AESLISSAGE GLFSKVAVGP NTVMSFANGV RITHQEVDSR DATA SEQUENCE DWALNGNTLS LDEETVIDVP EPYNHVSKYC ASLGHKANHS FTPNCIYDMF DATA SEQUENCE VHPRFGPIKC IRTLRAVEAD EELTVAYGYD HSPXXXXGPE APEWYQVELK DATA SEQUENCE AFQATQQ 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 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 109 G C 0.000 174.851 174.900 -0.081 0.000 0.946 109 G CA 0.000 45.165 45.100 0.109 0.000 0.502 110 Y N 2.894 123.033 120.300 -0.268 0.000 2.805 110 Y HA 0.424 4.976 4.550 0.004 0.000 0.331 110 Y C 0.404 175.996 175.900 -0.514 0.000 1.241 110 Y CA 0.732 58.462 58.100 -0.617 0.000 1.546 110 Y CB 0.304 38.616 38.460 -0.247 0.000 1.248 110 Y HN 0.093 nan 8.280 nan 0.000 0.559 111 K N 3.434 123.067 120.400 -1.280 0.000 2.579 111 K HA 0.133 4.455 4.320 0.004 0.000 0.284 111 K C -1.754 174.468 176.600 -0.630 0.000 0.990 111 K CA -1.117 54.780 56.287 -0.649 0.000 0.880 111 K CB 1.422 33.731 32.500 -0.317 0.000 1.488 111 K HN 0.388 nan 8.250 nan 0.000 0.425 112 D N 2.248 122.454 120.400 -0.323 0.000 2.508 112 D HA 0.098 4.740 4.640 0.004 0.000 0.224 112 D C -1.129 175.113 176.300 -0.097 0.000 1.171 112 D CA 0.176 54.062 54.000 -0.191 0.000 1.006 112 D CB -0.387 40.352 40.800 -0.101 0.000 1.073 112 D HN 0.509 nan 8.370 nan 0.000 0.513 113 N N 1.027 119.690 118.700 -0.062 0.000 2.853 113 N HA 0.226 4.968 4.740 0.004 0.000 0.258 113 N C 0.685 176.207 175.510 0.019 0.000 1.444 113 N CA -0.803 52.246 53.050 -0.002 0.000 0.837 113 N CB 0.287 38.786 38.487 0.020 0.000 1.489 113 N HN -0.001 nan 8.380 nan 0.000 0.529 114 I N 0.077 120.653 120.570 0.010 0.000 2.264 114 I HA -0.273 3.899 4.170 0.004 0.000 0.248 114 I C 2.322 178.430 176.117 -0.015 0.000 1.111 114 I CA 1.420 62.724 61.300 0.005 0.000 1.382 114 I CB -0.236 37.764 38.000 0.000 0.000 1.060 114 I HN 0.624 nan 8.210 nan 0.000 0.418 115 R N 0.200 120.673 120.500 -0.044 0.000 2.159 115 R HA -0.188 4.155 4.340 0.004 0.000 0.237 115 R C 1.260 177.404 176.300 -0.260 0.000 1.131 115 R CA 1.730 57.739 56.100 -0.151 0.000 0.982 115 R CB -0.777 29.404 30.300 -0.198 0.000 0.868 115 R HN 0.438 nan 8.270 nan 0.000 0.453 116 H N -0.173 118.872 119.070 -0.043 0.000 2.549 116 H HA 0.333 4.891 4.556 0.004 0.000 0.279 116 H C 0.743 176.084 175.328 0.023 0.000 1.018 116 H CA 0.165 56.198 56.048 -0.024 0.000 1.175 116 H CB 0.921 30.579 29.762 -0.173 0.000 1.485 116 H HN 0.403 nan 8.280 nan 0.000 0.543 117 G N 0.284 109.135 108.800 0.086 0.000 2.532 117 G HA2 0.453 4.416 3.960 0.004 0.000 0.291 117 G HA3 0.453 4.416 3.960 0.004 0.000 0.291 117 G C -0.464 174.472 174.900 0.060 0.000 1.349 117 G CA -0.265 44.887 45.100 0.087 0.000 1.038 117 G HN 0.166 nan 8.290 nan 0.000 0.518 118 V N -3.403 116.553 119.914 0.069 0.000 2.667 118 V HA 0.731 4.853 4.120 0.004 0.000 0.308 118 V C -0.401 175.719 176.094 0.044 0.000 1.048 118 V CA -1.211 61.100 62.300 0.020 0.000 0.928 118 V CB 0.969 32.799 31.823 0.012 0.000 1.004 118 V HN 0.754 nan 8.190 nan 0.000 0.444 119 C N 3.172 122.444 119.300 -0.046 0.000 2.507 119 C HA 0.769 5.231 4.460 0.004 0.000 0.319 119 C C -0.917 174.010 174.990 -0.105 0.000 1.208 119 C CA -0.421 58.607 59.018 0.017 0.000 1.619 119 C CB 1.105 28.835 27.740 -0.017 0.000 2.230 119 C HN 0.971 nan 8.230 nan 0.000 0.492 120 W N 2.443 123.711 121.300 -0.052 0.000 2.587 120 W HA 0.742 5.404 4.660 0.004 0.000 0.324 120 W C -0.450 175.990 176.519 -0.132 0.000 1.040 120 W CA -0.636 56.636 57.345 -0.122 0.000 1.222 120 W CB 0.611 30.048 29.460 -0.039 0.000 1.381 120 W HN 0.337 nan 8.180 nan 0.000 0.483 121 I N 3.954 124.471 120.570 -0.090 0.000 2.411 121 I HA 0.252 4.425 4.170 0.004 0.000 0.284 121 I C -0.969 174.970 176.117 -0.297 0.000 1.012 121 I CA -1.104 60.118 61.300 -0.131 0.000 1.119 121 I CB 0.885 38.764 38.000 -0.202 0.000 1.261 121 I HN 0.284 nan 8.210 nan 0.000 0.448 122 Y N 5.024 125.255 120.300 -0.114 0.000 2.334 122 Y HA 0.392 4.944 4.550 0.004 0.000 0.328 122 Y C -0.012 175.769 175.900 -0.199 0.000 1.130 122 Y CA -0.176 57.860 58.100 -0.106 0.000 1.163 122 Y CB 1.050 39.505 38.460 -0.008 0.000 1.207 122 Y HN 0.351 nan 8.280 nan 0.000 0.471 123 Y N 3.421 123.787 120.300 0.109 0.000 2.298 123 Y HA 0.135 4.687 4.550 0.004 0.000 0.329 123 Y C -1.171 174.778 175.900 0.083 0.000 1.293 123 Y CA -1.780 56.350 58.100 0.049 0.000 1.388 123 Y CB 0.090 38.520 38.460 -0.052 0.000 1.309 123 Y HN 0.518 nan 8.280 nan 0.000 0.544 124 P HA -0.206 nan 4.420 nan 0.000 0.216 124 P C 0.485 177.874 177.300 0.147 0.000 1.150 124 P CA 2.040 65.230 63.100 0.149 0.000 0.843 124 P CB 0.030 31.803 31.700 0.123 0.000 0.787 125 D N -2.643 117.839 120.400 0.137 0.000 2.363 125 D HA 0.080 4.722 4.640 0.004 0.000 0.220 125 D C 1.466 177.891 176.300 0.208 0.000 0.994 125 D CA 0.947 55.030 54.000 0.139 0.000 0.890 125 D CB -0.752 40.048 40.800 0.000 0.000 0.906 125 D HN 0.242 nan 8.370 nan 0.000 0.530 126 G N -0.947 107.994 108.800 0.236 0.000 2.213 126 G HA2 -0.156 3.807 3.960 0.004 0.000 0.226 126 G HA3 -0.156 3.807 3.960 0.004 0.000 0.226 126 G C 0.694 175.800 174.900 0.343 0.000 0.992 126 G CA -0.116 45.165 45.100 0.302 0.000 0.632 126 G HN 0.769 nan 8.290 nan 0.000 0.511 127 G N 0.057 108.998 108.800 0.235 0.000 2.634 127 G HA2 0.658 4.620 3.960 0.004 0.000 0.255 127 G HA3 0.658 4.620 3.960 0.004 0.000 0.255 127 G C 0.289 175.206 174.900 0.028 0.000 1.205 127 G CA 1.170 46.318 45.100 0.080 0.000 0.884 127 G HN 1.791 nan 8.290 nan 0.000 0.549 128 S N -0.947 114.539 115.700 -0.358 0.000 2.570 128 S HA 0.621 5.094 4.470 0.004 0.000 0.270 128 S C -1.020 173.331 174.600 -0.415 0.000 1.149 128 S CA -0.945 56.962 58.200 -0.490 0.000 0.837 128 S CB 1.489 64.103 63.200 -0.977 0.000 1.124 128 S HN 0.533 nan 8.310 nan 0.000 0.465 129 L N 1.687 122.693 121.223 -0.362 0.000 2.309 129 L HA 0.868 5.211 4.340 0.004 0.000 0.282 129 L C -0.671 175.935 176.870 -0.440 0.000 1.036 129 L CA -0.958 53.671 54.840 -0.352 0.000 0.806 129 L CB 1.735 43.624 42.059 -0.283 0.000 1.220 129 L HN 0.649 nan 8.230 nan 0.000 0.429 130 V N 2.379 121.978 119.914 -0.525 0.000 2.760 130 V HA 1.011 5.133 4.120 0.004 0.000 0.309 130 V C -0.319 175.479 176.094 -0.494 0.000 1.077 130 V CA 0.325 62.199 62.300 -0.710 0.000 0.910 130 V CB 1.768 32.787 31.823 -1.339 0.000 1.008 130 V HN 0.911 nan 8.190 nan 0.000 0.424 131 G N 4.307 112.856 108.800 -0.419 0.000 2.324 131 G HA2 0.248 4.211 3.960 0.004 0.000 0.293 131 G HA3 0.248 4.211 3.960 0.004 0.000 0.293 131 G C -1.410 173.391 174.900 -0.165 0.000 1.297 131 G CA -0.800 44.157 45.100 -0.239 0.000 0.853 131 G HN 0.752 nan 8.290 nan 0.000 0.535 132 E N 0.254 120.398 120.200 -0.092 0.000 2.180 132 E HA 0.387 4.739 4.350 0.004 0.000 0.283 132 E C 0.888 177.446 176.600 -0.070 0.000 1.061 132 E CA -0.439 55.927 56.400 -0.057 0.000 0.861 132 E CB 1.704 31.394 29.700 -0.017 0.000 1.056 132 E HN 0.706 nan 8.360 nan 0.000 0.407 133 V N 1.273 121.144 119.914 -0.071 0.000 2.953 133 V HA 0.204 4.326 4.120 0.004 0.000 0.304 133 V C 0.391 176.448 176.094 -0.061 0.000 1.073 133 V CA -1.027 61.232 62.300 -0.069 0.000 1.064 133 V CB 1.073 32.856 31.823 -0.066 0.000 1.047 133 V HN 0.675 nan 8.190 nan 0.000 0.478 134 N N 1.772 120.440 118.700 -0.053 0.000 2.374 134 N HA 0.324 5.067 4.740 0.004 0.000 0.284 134 N C 1.103 176.583 175.510 -0.050 0.000 1.280 134 N CA 0.255 53.276 53.050 -0.049 0.000 0.963 134 N CB -0.087 38.377 38.487 -0.037 0.000 1.141 134 N HN 0.864 nan 8.380 nan 0.000 0.565 135 E N -1.030 119.142 120.200 -0.046 0.000 2.204 135 E HA -0.158 4.195 4.350 0.004 0.000 0.195 135 E C 0.595 177.174 176.600 -0.035 0.000 0.990 135 E CA 1.679 58.053 56.400 -0.043 0.000 0.821 135 E CB -0.868 28.810 29.700 -0.036 0.000 0.750 135 E HN 0.673 nan 8.360 nan 0.000 0.477 136 D N -1.089 119.292 120.400 -0.032 0.000 2.328 136 D HA 0.266 4.908 4.640 0.004 0.000 0.221 136 D C 1.175 177.456 176.300 -0.031 0.000 1.072 136 D CA 0.726 54.709 54.000 -0.028 0.000 0.850 136 D CB 0.372 41.157 40.800 -0.025 0.000 0.922 136 D HN 0.556 nan 8.370 nan 0.000 0.516 137 G N 1.463 110.241 108.800 -0.037 0.000 2.147 137 G HA2 -0.291 3.672 3.960 0.004 0.000 0.244 137 G HA3 -0.291 3.672 3.960 0.004 0.000 0.244 137 G C -0.001 174.871 174.900 -0.046 0.000 1.005 137 G CA -0.109 44.967 45.100 -0.040 0.000 0.713 137 G HN 0.363 nan 8.290 nan 0.000 0.515 138 E N -0.226 119.947 120.200 -0.045 0.000 2.242 138 E HA 0.514 4.866 4.350 0.004 0.000 0.275 138 E C 0.706 177.273 176.600 -0.056 0.000 1.002 138 E CA -0.944 55.429 56.400 -0.046 0.000 0.841 138 E CB 0.684 30.363 29.700 -0.034 0.000 1.109 138 E HN 0.064 nan 8.360 nan 0.000 0.394 139 M N 2.753 122.314 119.600 -0.066 0.000 3.254 139 M HA 0.112 4.594 4.480 0.004 0.000 0.257 139 M C -0.688 175.591 176.300 -0.035 0.000 1.490 139 M CA 0.518 55.764 55.300 -0.090 0.000 1.620 139 M CB -1.039 31.477 32.600 -0.139 0.000 1.157 139 M HN 0.366 nan 8.290 nan 0.000 0.541 140 T N 0.879 115.416 114.554 -0.029 0.000 2.881 140 T HA 0.815 5.167 4.350 0.004 0.000 0.291 140 T C 0.239 174.935 174.700 -0.006 0.000 0.990 140 T CA -0.602 61.501 62.100 0.003 0.000 0.976 140 T CB 2.144 71.008 68.868 -0.007 0.000 0.970 140 T HN 0.816 nan 8.240 nan 0.000 0.438 141 G N 1.594 110.402 108.800 0.013 0.000 2.324 141 G HA2 0.300 4.263 3.960 0.004 0.000 0.293 141 G HA3 0.300 4.263 3.960 0.004 0.000 0.293 141 G C -0.544 174.354 174.900 -0.004 0.000 1.297 141 G CA -0.617 44.480 45.100 -0.006 0.000 0.853 141 G HN 0.382 nan 8.290 nan 0.000 0.535 142 E N -0.429 119.750 120.200 -0.035 0.000 2.474 142 E HA 0.106 4.458 4.350 0.004 0.000 0.195 142 E C 0.691 177.187 176.600 -0.174 0.000 1.039 142 E CA 0.511 56.866 56.400 -0.075 0.000 0.881 142 E CB 0.565 30.227 29.700 -0.063 0.000 0.970 142 E HN 0.462 nan 8.360 nan 0.000 0.486 143 K N 0.904 121.220 120.400 -0.140 0.000 3.123 143 K HA 0.260 4.582 4.320 0.004 0.000 0.209 143 K C -0.269 176.300 176.600 -0.052 0.000 1.132 143 K CA -0.191 55.988 56.287 -0.179 0.000 0.992 143 K CB 1.128 33.663 32.500 0.059 0.000 0.773 143 K HN -0.115 nan 8.250 nan 0.000 0.458 144 I N 1.438 121.919 120.570 -0.148 0.000 2.577 144 I HA 0.501 4.673 4.170 0.004 0.000 0.300 144 I C 0.315 176.193 176.117 -0.397 0.000 0.990 144 I CA -0.815 60.308 61.300 -0.294 0.000 1.283 144 I CB 1.350 39.081 38.000 -0.448 0.000 1.411 144 I HN 0.123 nan 8.210 nan 0.000 0.515 145 A N 4.859 127.384 122.820 -0.492 0.000 2.475 145 A HA 0.564 4.887 4.320 0.004 0.000 0.301 145 A C -1.579 175.737 177.584 -0.448 0.000 1.059 145 A CA -0.533 51.281 52.037 -0.372 0.000 0.710 145 A CB 1.387 20.251 19.000 -0.227 0.000 1.288 145 A HN 0.591 nan 8.150 nan 0.000 0.408 146 Y N 1.954 122.100 120.300 -0.256 0.000 2.320 146 Y HA 0.562 5.114 4.550 0.004 0.000 0.334 146 Y C -0.778 175.063 175.900 -0.098 0.000 1.055 146 Y CA -0.350 57.652 58.100 -0.163 0.000 1.143 146 Y CB 1.315 39.733 38.460 -0.070 0.000 1.193 146 Y HN 0.441 nan 8.280 nan 0.000 0.477 147 V N 7.898 127.310 119.914 -0.837 0.000 2.384 147 V HA 0.226 4.349 4.120 0.004 0.000 0.287 147 V C -0.532 175.166 176.094 -0.659 0.000 1.020 147 V CA -1.009 61.049 62.300 -0.403 0.000 0.850 147 V CB 0.436 32.248 31.823 -0.017 0.000 0.987 147 V HN 0.733 nan 8.190 nan 0.000 0.436 148 Y N 5.749 125.910 120.300 -0.231 0.000 2.279 148 Y HA 0.139 4.691 4.550 0.004 0.000 0.350 148 Y C -1.094 174.835 175.900 0.048 0.000 1.288 148 Y CA -0.932 57.142 58.100 -0.043 0.000 1.547 148 Y CB 0.183 38.652 38.460 0.015 0.000 1.381 148 Y HN 0.449 nan 8.280 nan 0.000 0.630 149 P HA -0.107 nan 4.420 nan 0.000 0.230 149 P C 0.362 177.862 177.300 0.334 0.000 1.158 149 P CA 1.389 64.680 63.100 0.318 0.000 0.769 149 P CB 0.013 31.935 31.700 0.370 0.000 0.807 150 D N -0.303 120.356 120.400 0.430 0.000 2.363 150 D HA -0.133 4.509 4.640 0.004 0.000 0.220 150 D C 0.378 176.834 176.300 0.259 0.000 0.994 150 D CA 0.191 54.404 54.000 0.354 0.000 0.890 150 D CB -0.962 40.076 40.800 0.396 0.000 0.906 150 D HN 0.154 nan 8.370 nan 0.000 0.530 151 E N -0.944 119.416 120.200 0.266 0.000 2.722 151 E HA -0.253 4.099 4.350 0.004 0.000 0.265 151 E C 0.569 177.304 176.600 0.224 0.000 1.081 151 E CA 0.360 56.899 56.400 0.231 0.000 0.781 151 E CB -0.542 29.261 29.700 0.171 0.000 1.372 151 E HN 0.296 nan 8.360 nan 0.000 0.423 152 R N -1.536 119.118 120.500 0.257 0.000 2.871 152 R HA 0.095 4.437 4.340 0.004 0.000 0.176 152 R C 0.377 176.841 176.300 0.274 0.000 0.830 152 R CA 0.637 56.877 56.100 0.233 0.000 1.160 152 R CB 0.167 30.573 30.300 0.176 0.000 1.614 152 R HN -0.020 nan 8.270 nan 0.000 0.596 153 T N 1.895 116.639 114.554 0.316 0.000 2.817 153 T HA 0.672 5.024 4.350 0.004 0.000 0.293 153 T C -0.226 174.746 174.700 0.452 0.000 0.964 153 T CA -0.099 62.197 62.100 0.326 0.000 1.085 153 T CB 1.590 70.607 68.868 0.249 0.000 0.921 153 T HN 0.279 nan 8.240 nan 0.000 0.502 154 A N 3.071 126.107 122.820 0.360 0.000 2.539 154 A HA 0.794 5.116 4.320 0.004 0.000 0.296 154 A C -1.367 176.342 177.584 0.209 0.000 1.073 154 A CA -0.863 51.329 52.037 0.258 0.000 0.700 154 A CB 1.274 20.342 19.000 0.113 0.000 1.296 154 A HN 0.783 nan 8.150 nan 0.000 0.405 155 L N 1.902 123.242 121.223 0.196 0.000 2.316 155 L HA 0.468 4.810 4.340 0.004 0.000 0.280 155 L C -1.270 175.739 176.870 0.231 0.000 1.006 155 L CA -0.502 54.472 54.840 0.223 0.000 0.836 155 L CB 1.297 43.492 42.059 0.227 0.000 1.221 155 L HN 0.769 nan 8.230 nan 0.000 0.418 156 Y N 3.000 123.286 120.300 -0.024 0.000 2.350 156 Y HA 0.828 5.381 4.550 0.004 0.000 0.338 156 Y C 0.211 176.136 175.900 0.042 0.000 0.961 156 Y CA -0.095 57.917 58.100 -0.146 0.000 1.100 156 Y CB 1.898 40.045 38.460 -0.521 0.000 1.179 156 Y HN 0.666 nan 8.280 nan 0.000 0.454 157 G N 4.962 113.572 108.800 -0.316 0.000 2.480 157 G HA2 0.006 3.968 3.960 0.004 0.000 0.109 157 G HA3 0.006 3.968 3.960 0.004 0.000 0.109 157 G C -1.534 173.359 174.900 -0.011 0.000 1.172 157 G CA -0.977 43.945 45.100 -0.297 0.000 1.091 157 G HN 0.622 nan 8.290 nan 0.000 0.464 158 K N 0.450 120.841 120.400 -0.015 0.000 2.276 158 K HA 0.630 4.952 4.320 0.004 0.000 0.285 158 K C -1.379 175.234 176.600 0.022 0.000 1.062 158 K CA -0.274 56.022 56.287 0.015 0.000 0.918 158 K CB 0.193 32.659 32.500 -0.056 0.000 1.055 158 K HN 0.204 nan 8.250 nan 0.000 0.477 159 F N 3.935 123.834 119.950 -0.084 0.000 2.588 159 F HA 0.512 5.041 4.527 0.004 0.000 0.314 159 F C -0.150 175.610 175.800 -0.067 0.000 1.069 159 F CA -0.893 57.065 58.000 -0.069 0.000 0.931 159 F CB 1.577 40.533 39.000 -0.072 0.000 1.260 159 F HN 0.251 nan 8.300 nan 0.000 0.465 160 I N 1.700 122.328 120.570 0.097 0.000 2.439 160 I HA 0.220 4.392 4.170 0.004 0.000 0.285 160 I C -0.679 175.449 176.117 0.019 0.000 1.021 160 I CA -0.593 60.727 61.300 0.034 0.000 1.091 160 I CB 1.553 39.547 38.000 -0.009 0.000 1.242 160 I HN 0.613 nan 8.210 nan 0.000 0.439 161 D N 5.366 125.773 120.400 0.012 0.000 2.701 161 D HA -0.207 4.436 4.640 0.004 0.000 0.235 161 D C 1.140 177.440 176.300 -0.001 0.000 1.155 161 D CA 1.756 55.751 54.000 -0.010 0.000 0.649 161 D CB -0.637 40.146 40.800 -0.028 0.000 1.050 161 D HN 1.115 nan 8.370 nan 0.000 0.425 162 G N -0.275 108.560 108.800 0.058 0.000 2.179 162 G HA2 -0.366 3.596 3.960 0.004 0.000 0.260 162 G HA3 -0.366 3.596 3.960 0.004 0.000 0.260 162 G C 0.133 175.154 174.900 0.202 0.000 0.977 162 G CA 0.486 45.655 45.100 0.114 0.000 0.641 162 G HN 0.686 nan 8.290 nan 0.000 0.533 163 E N 0.258 120.490 120.200 0.054 0.000 2.200 163 E HA 0.550 4.902 4.350 0.004 0.000 0.283 163 E C 0.667 177.139 176.600 -0.214 0.000 1.015 163 E CA -0.817 55.492 56.400 -0.151 0.000 0.819 163 E CB 0.349 29.873 29.700 -0.293 0.000 1.081 163 E HN 0.343 nan 8.360 nan 0.000 0.397 164 M N 6.704 126.049 119.600 -0.425 0.000 2.194 164 M HA 0.067 4.549 4.480 0.004 0.000 0.347 164 M C -0.060 175.970 176.300 -0.449 0.000 1.439 164 M CA -0.312 54.385 55.300 -1.005 0.000 1.131 164 M CB 0.439 32.584 32.600 -0.759 0.000 1.733 164 M HN 0.674 nan 8.290 nan 0.000 0.467 165 I N 2.764 123.068 120.570 -0.443 0.000 2.556 165 I HA 0.124 4.297 4.170 0.004 0.000 0.251 165 I C 0.607 176.638 176.117 -0.143 0.000 1.105 165 I CA 1.118 62.307 61.300 -0.186 0.000 1.436 165 I CB -0.551 37.367 38.000 -0.136 0.000 1.139 165 I HN 0.694 nan 8.210 nan 0.000 0.438 166 E N 0.931 121.011 120.200 -0.200 0.000 2.432 166 E HA 0.469 4.821 4.350 0.004 0.000 0.272 166 E C -0.717 175.817 176.600 -0.109 0.000 0.937 166 E CA -0.249 56.087 56.400 -0.106 0.000 0.812 166 E CB 1.219 30.874 29.700 -0.076 0.000 1.377 166 E HN 0.201 nan 8.360 nan 0.000 0.399 167 G N 3.854 112.624 108.800 -0.051 0.000 2.370 167 G HA2 0.369 4.332 3.960 0.004 0.000 0.317 167 G HA3 0.369 4.332 3.960 0.004 0.000 0.317 167 G C -0.653 174.351 174.900 0.175 0.000 1.162 167 G CA -0.583 44.557 45.100 0.067 0.000 0.922 167 G HN 0.303 nan 8.290 nan 0.000 0.454 168 K N 1.719 122.211 120.400 0.153 0.000 2.156 168 K HA 0.300 4.622 4.320 0.004 0.000 0.271 168 K C -0.381 176.360 176.600 0.234 0.000 0.995 168 K CA -0.860 55.531 56.287 0.174 0.000 0.890 168 K CB 2.344 34.916 32.500 0.119 0.000 1.073 168 K HN 0.347 nan 8.250 nan 0.000 0.454 169 L N 2.621 124.016 121.223 0.286 0.000 2.499 169 L HA 0.176 4.518 4.340 0.004 0.000 0.273 169 L C -0.552 176.428 176.870 0.183 0.000 1.195 169 L CA 0.942 55.944 54.840 0.270 0.000 0.882 169 L CB 0.159 42.402 42.059 0.306 0.000 1.133 169 L HN 0.838 nan 8.230 nan 0.000 0.483 170 A N 3.107 126.021 122.820 0.156 0.000 2.593 170 A HA 0.831 5.153 4.320 0.004 0.000 0.290 170 A C -0.747 176.948 177.584 0.185 0.000 1.126 170 A CA -0.566 51.550 52.037 0.131 0.000 0.695 170 A CB 1.423 20.426 19.000 0.004 0.000 1.290 170 A HN 0.586 nan 8.150 nan 0.000 0.414 171 T N 1.302 115.988 114.554 0.220 0.000 2.807 171 T HA 0.466 4.818 4.350 0.004 0.000 0.279 171 T C -0.622 174.274 174.700 0.327 0.000 0.993 171 T CA -0.279 61.965 62.100 0.239 0.000 0.970 171 T CB 1.064 70.028 68.868 0.161 0.000 0.950 171 T HN 0.672 nan 8.240 nan 0.000 0.441 172 L N 4.934 126.361 121.223 0.339 0.000 2.385 172 L HA 0.249 4.592 4.340 0.004 0.000 0.281 172 L C 1.024 177.946 176.870 0.086 0.000 1.106 172 L CA 0.204 55.154 54.840 0.183 0.000 0.856 172 L CB 0.012 42.196 42.059 0.208 0.000 1.186 172 L HN 0.637 nan 8.230 nan 0.000 0.453 173 M N 2.142 121.762 119.600 0.032 0.000 2.357 173 M HA 0.177 4.659 4.480 0.004 0.000 0.266 173 M C 0.654 176.953 176.300 -0.002 0.000 1.095 173 M CA 0.679 55.999 55.300 0.034 0.000 1.156 173 M CB -1.019 31.608 32.600 0.044 0.000 1.365 173 M HN 0.790 nan 8.290 nan 0.000 0.447 174 S N -0.675 115.003 115.700 -0.036 0.000 2.615 174 S HA 0.545 5.017 4.470 0.004 0.000 0.268 174 S C -0.490 174.057 174.600 -0.089 0.000 1.146 174 S CA -0.763 57.391 58.200 -0.076 0.000 0.818 174 S CB 1.858 64.979 63.200 -0.132 0.000 1.111 174 S HN 0.256 nan 8.310 nan 0.000 0.465 175 T N -0.500 114.002 114.554 -0.088 0.000 2.863 175 T HA 0.796 5.149 4.350 0.004 0.000 0.285 175 T C -1.521 173.106 174.700 -0.122 0.000 1.009 175 T CA -0.660 61.422 62.100 -0.030 0.000 0.989 175 T CB 1.661 70.564 68.868 0.058 0.000 1.004 175 T HN 0.596 nan 8.240 nan 0.000 0.455 176 E N 1.693 121.825 120.200 -0.113 0.000 2.216 176 E HA 0.342 4.694 4.350 0.004 0.000 0.260 176 E C -0.324 176.301 176.600 0.040 0.000 0.880 176 E CA -0.618 55.719 56.400 -0.105 0.000 0.765 176 E CB 1.651 31.205 29.700 -0.243 0.000 1.174 176 E HN 0.884 nan 8.360 nan 0.000 0.417 177 E N 1.372 121.591 120.200 0.032 0.000 2.539 177 E HA -0.268 4.084 4.350 0.004 0.000 0.253 177 E C 0.868 177.534 176.600 0.109 0.000 1.145 177 E CA 1.210 57.648 56.400 0.064 0.000 0.738 177 E CB -1.612 28.136 29.700 0.080 0.000 1.308 177 E HN 1.042 nan 8.360 nan 0.000 0.409 178 G N -1.021 107.853 108.800 0.123 0.000 2.199 178 G HA2 -0.410 3.553 3.960 0.004 0.000 0.254 178 G HA3 -0.410 3.553 3.960 0.004 0.000 0.254 178 G C 0.292 175.439 174.900 0.413 0.000 0.982 178 G CA 0.239 45.486 45.100 0.244 0.000 0.632 178 G HN 0.312 nan 8.290 nan 0.000 0.529 179 R N 1.829 122.489 120.500 0.267 0.000 2.265 179 R HA 0.431 4.773 4.340 0.004 0.000 0.314 179 R C -2.331 174.113 176.300 0.239 0.000 1.053 179 R CA -1.540 54.693 56.100 0.222 0.000 0.931 179 R CB 1.193 31.611 30.300 0.197 0.000 1.024 179 R HN 0.185 nan 8.270 nan 0.000 0.457 180 P HA 0.072 nan 4.420 nan 0.000 0.275 180 P C -1.114 175.988 177.300 -0.330 0.000 1.227 180 P CA -0.250 62.721 63.100 -0.216 0.000 0.781 180 P CB 0.881 32.157 31.700 -0.707 0.000 0.906 181 H N 2.136 120.900 119.070 -0.511 0.000 2.638 181 H HA 0.433 4.991 4.556 0.004 0.000 0.303 181 H C -0.341 174.734 175.328 -0.422 0.000 1.034 181 H CA -0.202 55.626 56.048 -0.367 0.000 1.225 181 H CB -0.119 29.546 29.762 -0.161 0.000 1.394 181 H HN 0.259 nan 8.280 nan 0.000 0.477 182 F N 0.873 120.748 119.950 -0.125 0.000 2.397 182 F HA 0.287 4.817 4.527 0.004 0.000 0.331 182 F C 0.752 176.496 175.800 -0.093 0.000 1.090 182 F CA -0.672 57.228 58.000 -0.167 0.000 1.065 182 F CB 1.446 40.166 39.000 -0.467 0.000 1.184 182 F HN 0.406 nan 8.300 nan 0.000 0.499 183 E N 3.413 123.724 120.200 0.186 0.000 2.165 183 E HA 0.376 4.728 4.350 0.004 0.000 0.266 183 E C -1.308 175.370 176.600 0.131 0.000 0.889 183 E CA -0.633 55.843 56.400 0.127 0.000 0.756 183 E CB 1.145 30.907 29.700 0.104 0.000 1.131 183 E HN 0.592 nan 8.360 nan 0.000 0.411 184 L N 4.274 125.568 121.223 0.118 0.000 2.416 184 L HA 0.162 4.504 4.340 0.004 0.000 0.272 184 L C 0.664 177.598 176.870 0.107 0.000 1.161 184 L CA -0.291 54.623 54.840 0.122 0.000 0.845 184 L CB 0.527 42.662 42.059 0.128 0.000 1.119 184 L HN 0.556 nan 8.230 nan 0.000 0.464 185 M N 3.790 123.458 119.600 0.113 0.000 2.228 185 M HA 0.319 4.801 4.480 0.004 0.000 0.326 185 M C -1.833 174.517 176.300 0.084 0.000 1.122 185 M CA -1.968 53.391 55.300 0.099 0.000 1.161 185 M CB -0.055 32.612 32.600 0.112 0.000 1.437 185 M HN 0.325 nan 8.290 nan 0.000 0.465 186 P HA 0.422 nan 4.420 nan 0.000 0.274 186 P C 0.524 177.856 177.300 0.053 0.000 1.256 186 P CA 0.068 63.201 63.100 0.055 0.000 0.795 186 P CB 0.726 32.453 31.700 0.046 0.000 1.038 187 G N 0.224 109.048 108.800 0.040 0.000 2.238 187 G HA2 -0.252 3.710 3.960 0.004 0.000 0.217 187 G HA3 -0.252 3.710 3.960 0.004 0.000 0.217 187 G C 0.373 175.283 174.900 0.017 0.000 0.996 187 G CA 0.144 45.263 45.100 0.030 0.000 0.632 187 G HN 0.612 nan 8.290 nan 0.000 0.503 188 N N -0.283 118.430 118.700 0.021 0.000 2.735 188 N HA -0.174 4.568 4.740 0.004 0.000 0.248 188 N C 0.435 175.925 175.510 -0.035 0.000 1.083 188 N CA 1.091 54.142 53.050 0.002 0.000 0.703 188 N CB -1.243 37.242 38.487 -0.004 0.000 1.005 188 N HN 1.526 nan 8.380 nan 0.000 0.550 189 S N -0.941 114.742 115.700 -0.027 0.000 2.455 189 S HA 0.526 4.998 4.470 0.004 0.000 0.278 189 S C 0.336 174.809 174.600 -0.212 0.000 1.216 189 S CA -0.388 57.730 58.200 -0.138 0.000 1.055 189 S CB 1.165 64.343 63.200 -0.036 0.000 0.939 189 S HN 0.470 nan 8.310 nan 0.000 0.494 190 V N 1.435 121.099 119.914 -0.416 0.000 2.864 190 V HA 0.834 4.956 4.120 0.004 0.000 0.314 190 V C -1.424 174.284 176.094 -0.643 0.000 1.073 190 V CA -1.179 60.932 62.300 -0.315 0.000 0.956 190 V CB 0.667 32.417 31.823 -0.122 0.000 1.023 190 V HN 0.845 nan 8.190 nan 0.000 0.435 191 Y N 1.829 122.124 120.300 -0.009 0.000 2.581 191 Y HA 0.821 5.373 4.550 0.004 0.000 0.345 191 Y C 0.071 175.916 175.900 -0.091 0.000 1.036 191 Y CA -0.739 57.298 58.100 -0.105 0.000 1.042 191 Y CB 2.148 40.533 38.460 -0.126 0.000 1.289 191 Y HN 0.995 nan 8.280 nan 0.000 0.471 192 H N -0.335 118.747 119.070 0.021 0.000 2.980 192 H HA 0.375 4.933 4.556 0.004 0.000 0.367 192 H C -1.454 173.854 175.328 -0.034 0.000 1.206 192 H CA -1.221 54.798 56.048 -0.048 0.000 1.126 192 H CB 1.583 31.311 29.762 -0.056 0.000 1.838 192 H HN 0.644 nan 8.280 nan 0.000 0.552 193 F N 1.894 121.808 119.950 -0.060 0.000 2.608 193 F HA 0.130 4.660 4.527 0.004 0.000 0.380 193 F C -0.007 175.810 175.800 0.030 0.000 1.083 193 F CA 0.591 58.546 58.000 -0.075 0.000 1.266 193 F CB 0.327 39.283 39.000 -0.074 0.000 1.076 193 F HN 0.723 nan 8.300 nan 0.000 0.574 194 D N 4.885 124.854 120.400 -0.719 0.000 3.453 194 D HA 0.049 4.691 4.640 0.004 0.000 0.312 194 D C -0.630 175.375 176.300 -0.492 0.000 1.349 194 D CA -0.424 53.308 54.000 -0.446 0.000 0.739 194 D CB -0.092 40.569 40.800 -0.233 0.000 1.312 194 D HN 0.552 nan 8.370 nan 0.000 0.628 195 K N 0.781 120.665 120.400 -0.861 0.000 2.489 195 K HA 0.154 4.477 4.320 0.004 0.000 0.278 195 K C 0.534 177.005 176.600 -0.214 0.000 1.000 195 K CA -0.061 55.962 56.287 -0.441 0.000 1.012 195 K CB 0.490 32.768 32.500 -0.370 0.000 0.903 195 K HN 0.324 nan 8.250 nan 0.000 0.485 196 S N 2.298 117.924 115.700 -0.124 0.000 2.589 196 S HA 0.121 4.594 4.470 0.004 0.000 0.265 196 S C 0.382 174.924 174.600 -0.097 0.000 1.342 196 S CA -0.176 57.955 58.200 -0.115 0.000 1.005 196 S CB 1.026 64.144 63.200 -0.137 0.000 0.909 196 S HN 0.753 nan 8.310 nan 0.000 0.555 197 T N -2.218 112.281 114.554 -0.091 0.000 2.768 197 T HA 0.496 4.848 4.350 0.004 0.000 0.268 197 T C 1.359 176.013 174.700 -0.076 0.000 0.969 197 T CA -0.127 61.932 62.100 -0.068 0.000 1.008 197 T CB 0.495 69.332 68.868 -0.052 0.000 1.371 197 T HN 0.932 nan 8.240 nan 0.000 0.587 198 S N 0.106 115.770 115.700 -0.060 0.000 2.447 198 S HA -0.041 4.431 4.470 0.004 0.000 0.233 198 S C 1.744 176.308 174.600 -0.060 0.000 1.006 198 S CA 1.098 59.261 58.200 -0.063 0.000 0.957 198 S CB -0.804 62.367 63.200 -0.049 0.000 0.773 198 S HN 1.040 nan 8.310 nan 0.000 0.507 199 S N -1.471 114.198 115.700 -0.051 0.000 2.687 199 S HA 0.348 4.821 4.470 0.004 0.000 0.247 199 S C 0.145 174.724 174.600 -0.036 0.000 1.050 199 S CA -0.104 58.076 58.200 -0.033 0.000 1.063 199 S CB -0.129 63.060 63.200 -0.018 0.000 1.039 199 S HN 0.543 nan 8.310 nan 0.000 0.580 200 C N 1.278 120.536 119.300 -0.069 0.000 2.364 200 C HA 0.654 5.116 4.460 0.004 0.000 0.324 200 C C 1.363 176.256 174.990 -0.162 0.000 1.234 200 C CA -0.948 58.016 59.018 -0.091 0.000 1.417 200 C CB -0.079 27.626 27.740 -0.059 0.000 2.101 200 C HN 0.697 nan 8.230 nan 0.000 0.466 201 I N 3.811 124.211 120.570 -0.283 0.000 2.584 201 I HA 0.147 4.319 4.170 0.004 0.000 0.255 201 I C 0.789 176.785 176.117 -0.201 0.000 1.145 201 I CA 1.137 62.209 61.300 -0.380 0.000 1.462 201 I CB 0.214 37.739 38.000 -0.791 0.000 1.102 201 I HN 0.720 nan 8.210 nan 0.000 0.433 202 S N -2.027 113.602 115.700 -0.119 0.000 2.586 202 S HA 0.194 4.666 4.470 0.004 0.000 0.277 202 S C 0.347 174.957 174.600 0.017 0.000 1.131 202 S CA -0.409 57.801 58.200 0.017 0.000 0.848 202 S CB 1.394 64.693 63.200 0.164 0.000 1.091 202 S HN 0.107 nan 8.310 nan 0.000 0.453 203 T N 2.694 117.278 114.554 0.050 0.000 3.088 203 T HA 0.154 4.506 4.350 0.004 0.000 0.259 203 T C 0.104 174.855 174.700 0.084 0.000 1.122 203 T CA 0.789 62.936 62.100 0.078 0.000 1.095 203 T CB -0.401 68.559 68.868 0.154 0.000 0.930 203 T HN 0.575 nan 8.240 nan 0.000 0.508 204 N N 0.424 119.169 118.700 0.075 0.000 2.733 204 N HA 0.493 5.235 4.740 0.004 0.000 0.271 204 N C 0.733 176.284 175.510 0.068 0.000 1.720 204 N CA -0.191 52.897 53.050 0.064 0.000 0.803 204 N CB 0.791 39.301 38.487 0.038 0.000 1.208 204 N HN 0.081 nan 8.380 nan 0.000 0.498 205 A N 0.041 122.916 122.820 0.091 0.000 2.024 205 A HA -0.061 4.261 4.320 0.004 0.000 0.220 205 A C 1.355 178.931 177.584 -0.012 0.000 1.164 205 A CA 1.127 53.235 52.037 0.118 0.000 0.643 205 A CB -0.242 18.892 19.000 0.223 0.000 0.806 205 A HN 0.492 nan 8.150 nan 0.000 0.451 206 L N -1.126 120.112 121.223 0.026 0.000 2.640 206 L HA 0.262 4.604 4.340 0.004 0.000 0.230 206 L C 0.208 177.084 176.870 0.011 0.000 1.123 206 L CA -0.359 54.489 54.840 0.012 0.000 0.900 206 L CB 0.120 42.208 42.059 0.048 0.000 1.146 206 L HN 0.301 nan 8.230 nan 0.000 0.484 207 L N 2.637 123.873 121.223 0.022 0.000 2.268 207 L HA 0.459 4.802 4.340 0.004 0.000 0.289 207 L C -2.361 174.569 176.870 0.099 0.000 1.064 207 L CA -1.781 53.094 54.840 0.058 0.000 0.824 207 L CB 0.334 42.424 42.059 0.052 0.000 1.202 207 L HN -0.215 nan 8.230 nan 0.000 0.433 208 P HA 0.049 nan 4.420 nan 0.000 0.272 208 P C -0.957 176.470 177.300 0.212 0.000 1.230 208 P CA -0.287 62.889 63.100 0.127 0.000 0.788 208 P CB 0.461 32.224 31.700 0.104 0.000 0.949 209 D N 2.798 123.342 120.400 0.240 0.000 2.390 209 D HA 0.018 4.660 4.640 0.004 0.000 0.249 209 D C -1.403 175.009 176.300 0.186 0.000 1.144 209 D CA -1.630 52.526 54.000 0.259 0.000 0.880 209 D CB 0.914 42.013 40.800 0.498 0.000 1.182 209 D HN 0.171 nan 8.370 nan 0.000 0.451 210 P HA -0.144 nan 4.420 nan 0.000 0.220 210 P C 1.385 178.683 177.300 -0.003 0.000 1.152 210 P CA 0.753 63.888 63.100 0.058 0.000 0.812 210 P CB 0.016 31.748 31.700 0.054 0.000 0.792 211 Y N 1.761 121.902 120.300 -0.264 0.000 2.163 211 Y HA -0.121 4.431 4.550 0.004 0.000 0.288 211 Y C 2.655 178.495 175.900 -0.101 0.000 1.136 211 Y CA 1.844 59.744 58.100 -0.334 0.000 1.147 211 Y CB -0.474 37.474 38.460 -0.853 0.000 0.987 211 Y HN -0.101 nan 8.280 nan 0.000 0.509 212 E N -0.478 119.836 120.200 0.190 0.000 2.153 212 E HA -0.175 4.178 4.350 0.004 0.000 0.194 212 E C 2.081 178.667 176.600 -0.023 0.000 0.988 212 E CA 1.320 57.747 56.400 0.045 0.000 0.811 212 E CB -0.153 29.654 29.700 0.180 0.000 0.746 212 E HN 0.479 nan 8.360 nan 0.000 0.466 213 S N 0.675 116.389 115.700 0.022 0.000 2.419 213 S HA -0.123 4.349 4.470 0.004 0.000 0.233 213 S C 1.449 176.040 174.600 -0.015 0.000 1.016 213 S CA 0.998 59.212 58.200 0.023 0.000 0.974 213 S CB -0.124 63.105 63.200 0.049 0.000 0.786 213 S HN 0.342 nan 8.310 nan 0.000 0.492 214 E N 0.186 120.339 120.200 -0.079 0.000 2.435 214 E HA 0.071 4.424 4.350 0.004 0.000 0.195 214 E C 1.881 178.418 176.600 -0.106 0.000 1.029 214 E CA 0.336 56.680 56.400 -0.094 0.000 0.865 214 E CB 0.162 29.780 29.700 -0.137 0.000 0.833 214 E HN 0.354 nan 8.360 nan 0.000 0.510 215 R N -0.083 120.337 120.500 -0.134 0.000 2.369 215 R HA 0.115 4.458 4.340 0.004 0.000 0.210 215 R C 0.327 176.598 176.300 -0.048 0.000 0.881 215 R CA 0.173 56.195 56.100 -0.130 0.000 1.031 215 R CB 1.345 31.490 30.300 -0.258 0.000 1.184 215 R HN -0.026 nan 8.270 nan 0.000 0.581 216 V N -1.828 118.079 119.914 -0.013 0.000 3.078 216 V HA 0.672 4.794 4.120 0.004 0.000 0.311 216 V C -1.324 174.848 176.094 0.130 0.000 1.138 216 V CA -1.271 61.031 62.300 0.002 0.000 1.007 216 V CB 1.703 33.479 31.823 -0.079 0.000 1.045 216 V HN 0.209 nan 8.190 nan 0.000 0.432 217 Y N 0.376 120.703 120.300 0.046 0.000 2.615 217 Y HA 0.916 5.469 4.550 0.004 0.000 0.341 217 Y C -1.189 174.780 175.900 0.114 0.000 1.089 217 Y CA -1.526 56.606 58.100 0.052 0.000 1.049 217 Y CB 1.624 40.098 38.460 0.024 0.000 1.296 217 Y HN 0.539 nan 8.280 nan 0.000 0.470 218 V N 2.147 122.201 119.914 0.234 0.000 2.472 218 V HA 0.929 5.051 4.120 0.004 0.000 0.290 218 V C -0.020 176.222 176.094 0.248 0.000 1.037 218 V CA 0.137 62.540 62.300 0.172 0.000 0.908 218 V CB 0.640 32.526 31.823 0.105 0.000 0.985 218 V HN 1.192 nan 8.190 nan 0.000 0.454 219 A N 3.328 126.287 122.820 0.232 0.000 2.557 219 A HA 0.793 5.116 4.320 0.004 0.000 0.292 219 A C -0.975 176.710 177.584 0.168 0.000 1.139 219 A CA -0.715 51.389 52.037 0.111 0.000 0.665 219 A CB 1.025 19.946 19.000 -0.132 0.000 1.285 219 A HN 0.598 nan 8.150 nan 0.000 0.433 220 E N 0.894 121.140 120.200 0.077 0.000 2.415 220 E HA 0.338 4.690 4.350 0.004 0.000 0.263 220 E C 0.507 177.242 176.600 0.225 0.000 0.995 220 E CA 0.594 57.058 56.400 0.107 0.000 0.915 220 E CB 0.748 30.476 29.700 0.046 0.000 0.951 220 E HN 0.615 nan 8.360 nan 0.000 0.449 221 S N 2.930 118.741 115.700 0.185 0.000 2.579 221 S HA 0.063 4.536 4.470 0.004 0.000 0.275 221 S C 1.232 175.922 174.600 0.150 0.000 1.345 221 S CA -0.437 57.866 58.200 0.171 0.000 1.031 221 S CB 0.330 63.528 63.200 -0.004 0.000 0.892 221 S HN 0.560 nan 8.310 nan 0.000 0.529 222 L N 3.251 124.564 121.223 0.151 0.000 2.478 222 L HA 0.208 4.550 4.340 0.004 0.000 0.223 222 L C 0.362 177.241 176.870 0.015 0.000 1.140 222 L CA 0.290 55.182 54.840 0.087 0.000 0.842 222 L CB -0.311 41.806 42.059 0.096 0.000 0.953 222 L HN 0.582 nan 8.230 nan 0.000 0.452 223 I N 0.588 121.143 120.570 -0.026 0.000 2.416 223 I HA -0.010 4.162 4.170 0.004 0.000 0.288 223 I C 0.987 177.077 176.117 -0.044 0.000 1.051 223 I CA -0.156 61.112 61.300 -0.054 0.000 1.375 223 I CB 1.105 39.038 38.000 -0.111 0.000 1.407 223 I HN 0.106 nan 8.210 nan 0.000 0.516 224 S N 3.930 119.612 115.700 -0.029 0.000 2.549 224 S HA 0.075 4.547 4.470 0.004 0.000 0.286 224 S C 0.746 175.322 174.600 -0.040 0.000 1.314 224 S CA -0.378 57.810 58.200 -0.021 0.000 1.062 224 S CB 0.943 64.140 63.200 -0.005 0.000 0.865 224 S HN 0.775 nan 8.310 nan 0.000 0.498 225 S N 1.040 116.720 115.700 -0.033 0.000 3.635 225 S HA -0.181 4.291 4.470 0.004 0.000 0.328 225 S C 0.617 175.159 174.600 -0.097 0.000 1.135 225 S CA 0.666 58.840 58.200 -0.043 0.000 0.942 225 S CB -1.871 61.315 63.200 -0.024 0.000 0.930 225 S HN 1.590 nan 8.310 nan 0.000 0.512 226 A N -0.267 122.487 122.820 -0.110 0.000 2.564 226 A HA 0.658 4.981 4.320 0.004 0.000 0.279 226 A C 1.435 178.950 177.584 -0.116 0.000 1.232 226 A CA 0.867 52.794 52.037 -0.184 0.000 0.950 226 A CB -0.300 18.564 19.000 -0.227 0.000 1.138 226 A HN 1.997 nan 8.150 nan 0.000 0.526 227 G N 0.346 109.114 108.800 -0.053 0.000 2.566 227 G HA2 -0.269 3.694 3.960 0.004 0.000 0.280 227 G HA3 -0.269 3.694 3.960 0.004 0.000 0.280 227 G C -0.116 174.793 174.900 0.015 0.000 1.225 227 G CA 0.319 45.415 45.100 -0.007 0.000 0.966 227 G HN 0.606 nan 8.290 nan 0.000 0.560 228 E N 0.450 120.671 120.200 0.035 0.000 2.349 228 E HA 0.521 4.874 4.350 0.004 0.000 0.262 228 E C 0.653 177.272 176.600 0.031 0.000 1.088 228 E CA 0.133 56.571 56.400 0.064 0.000 0.899 228 E CB 1.147 30.892 29.700 0.075 0.000 1.044 228 E HN 0.890 nan 8.360 nan 0.000 0.420 229 G N 0.461 109.307 108.800 0.077 0.000 3.015 229 G HA2 0.531 4.493 3.960 0.004 0.000 0.281 229 G HA3 0.531 4.493 3.960 0.004 0.000 0.281 229 G C -1.776 173.064 174.900 -0.101 0.000 1.386 229 G CA -0.631 44.417 45.100 -0.087 0.000 0.959 229 G HN 0.291 nan 8.290 nan 0.000 0.522 230 L N -0.323 120.691 121.223 -0.349 0.000 2.322 230 L HA 0.838 5.180 4.340 0.004 0.000 0.281 230 L C -1.528 174.970 176.870 -0.619 0.000 1.014 230 L CA -0.812 53.842 54.840 -0.311 0.000 0.815 230 L CB 1.185 43.096 42.059 -0.247 0.000 1.247 230 L HN 0.347 nan 8.230 nan 0.000 0.421 231 F N 1.918 121.567 119.950 -0.501 0.000 2.563 231 F HA 0.486 5.015 4.527 0.004 0.000 0.316 231 F C 0.445 175.940 175.800 -0.508 0.000 1.076 231 F CA -0.601 57.034 58.000 -0.609 0.000 0.921 231 F CB 2.183 40.543 39.000 -1.067 0.000 1.209 231 F HN 0.397 nan 8.300 nan 0.000 0.462 232 S N 1.564 117.203 115.700 -0.103 0.000 2.548 232 S HA 0.176 4.649 4.470 0.004 0.000 0.277 232 S C 1.046 175.729 174.600 0.138 0.000 1.315 232 S CA -0.362 57.826 58.200 -0.019 0.000 1.050 232 S CB 0.671 63.862 63.200 -0.015 0.000 0.918 232 S HN 0.724 nan 8.310 nan 0.000 0.497 233 K N 2.053 122.556 120.400 0.172 0.000 2.167 233 K HA 0.063 4.386 4.320 0.004 0.000 0.203 233 K C 0.621 177.290 176.600 0.115 0.000 1.052 233 K CA 0.928 57.357 56.287 0.237 0.000 0.956 233 K CB 0.079 32.671 32.500 0.153 0.000 0.735 233 K HN 0.655 nan 8.250 nan 0.000 0.451 234 V N -3.886 116.063 119.914 0.057 0.000 3.160 234 V HA 0.678 4.801 4.120 0.004 0.000 0.310 234 V C -0.998 175.106 176.094 0.017 0.000 1.181 234 V CA -1.508 60.809 62.300 0.028 0.000 1.047 234 V CB 1.480 33.305 31.823 0.003 0.000 1.068 234 V HN -0.036 nan 8.190 nan 0.000 0.441 235 A N 1.260 124.088 122.820 0.012 0.000 2.450 235 A HA 0.740 5.063 4.320 0.004 0.000 0.255 235 A C 0.058 177.642 177.584 0.000 0.000 1.096 235 A CA 0.300 52.342 52.037 0.007 0.000 0.778 235 A CB 0.093 19.098 19.000 0.008 0.000 1.031 235 A HN 2.238 nan 8.150 nan 0.000 0.494 236 V N 0.352 120.265 119.914 -0.002 0.000 3.040 236 V HA 0.957 5.080 4.120 0.004 0.000 0.312 236 V C 0.453 176.550 176.094 0.004 0.000 1.115 236 V CA -0.191 62.109 62.300 -0.001 0.000 0.998 236 V CB 1.263 33.081 31.823 -0.009 0.000 1.042 236 V HN 1.280 nan 8.190 nan 0.000 0.433 237 G N 0.814 109.622 108.800 0.013 0.000 2.543 237 G HA2 0.667 4.629 3.960 0.004 0.000 0.290 237 G HA3 0.667 4.629 3.960 0.004 0.000 0.290 237 G C -2.807 172.104 174.900 0.017 0.000 1.310 237 G CA -1.634 43.475 45.100 0.015 0.000 1.025 237 G HN 0.717 nan 8.290 nan 0.000 0.502 238 P HA 0.087 nan 4.420 nan 0.000 0.270 238 P C -0.160 177.161 177.300 0.035 0.000 1.223 238 P CA -0.061 63.051 63.100 0.020 0.000 0.785 238 P CB 0.352 32.063 31.700 0.018 0.000 0.923 239 N N -2.478 116.246 118.700 0.039 0.000 2.782 239 N HA -0.117 4.626 4.740 0.004 0.000 0.251 239 N C -0.752 174.810 175.510 0.086 0.000 1.101 239 N CA 1.066 54.153 53.050 0.061 0.000 0.764 239 N CB -2.301 36.224 38.487 0.063 0.000 1.122 239 N HN 0.389 nan 8.380 nan 0.000 0.561 240 T N 0.970 115.568 114.554 0.072 0.000 2.771 240 T HA 0.398 4.751 4.350 0.004 0.000 0.291 240 T C 0.822 175.585 174.700 0.103 0.000 0.954 240 T CA -0.459 61.700 62.100 0.100 0.000 1.045 240 T CB 2.122 71.028 68.868 0.064 0.000 0.917 240 T HN -0.066 nan 8.240 nan 0.000 0.484 241 V N 5.821 125.842 119.914 0.178 0.000 2.485 241 V HA 0.054 4.176 4.120 0.004 0.000 0.287 241 V C 0.942 177.102 176.094 0.111 0.000 1.022 241 V CA 0.188 62.568 62.300 0.134 0.000 1.067 241 V CB 0.546 32.478 31.823 0.182 0.000 0.967 241 V HN 0.883 nan 8.190 nan 0.000 0.479 242 M N 2.634 122.193 119.600 -0.067 0.000 2.730 242 M HA 0.241 4.723 4.480 0.004 0.000 0.258 242 M C 0.697 176.840 176.300 -0.263 0.000 1.279 242 M CA 0.690 55.910 55.300 -0.133 0.000 1.183 242 M CB 0.503 33.026 32.600 -0.128 0.000 1.291 242 M HN 0.665 nan 8.290 nan 0.000 0.518 243 S N -0.771 114.676 115.700 -0.423 0.000 2.565 243 S HA 0.671 5.143 4.470 0.004 0.000 0.269 243 S C -1.938 172.286 174.600 -0.628 0.000 1.153 243 S CA -0.649 57.264 58.200 -0.478 0.000 0.835 243 S CB 1.075 64.150 63.200 -0.209 0.000 1.122 243 S HN 0.098 nan 8.310 nan 0.000 0.462 244 F N 1.755 121.719 119.950 0.023 0.000 2.469 244 F HA 0.719 5.248 4.527 0.004 0.000 0.332 244 F C 0.602 176.379 175.800 -0.038 0.000 1.103 244 F CA -0.810 57.173 58.000 -0.028 0.000 0.979 244 F CB 1.930 40.918 39.000 -0.021 0.000 1.137 244 F HN 0.679 nan 8.300 nan 0.000 0.463 245 A N 3.321 126.236 122.820 0.159 0.000 2.444 245 A HA 0.448 4.771 4.320 0.004 0.000 0.332 245 A C -0.719 176.830 177.584 -0.060 0.000 1.430 245 A CA -0.471 51.610 52.037 0.073 0.000 0.975 245 A CB -0.109 18.944 19.000 0.087 0.000 1.147 245 A HN 0.740 nan 8.150 nan 0.000 0.524 246 N N 1.259 119.841 118.700 -0.195 0.000 2.404 246 N HA 0.810 5.553 4.740 0.004 0.000 0.297 246 N C -0.021 175.292 175.510 -0.328 0.000 1.163 246 N CA 0.578 53.417 53.050 -0.352 0.000 0.864 246 N CB 1.825 39.833 38.487 -0.798 0.000 1.247 246 N HN 0.800 nan 8.380 nan 0.000 0.510 247 G N -0.717 107.884 108.800 -0.332 0.000 2.441 247 G HA2 0.341 4.303 3.960 0.004 0.000 0.294 247 G HA3 0.341 4.303 3.960 0.004 0.000 0.294 247 G C -1.067 173.660 174.900 -0.289 0.000 1.393 247 G CA -0.267 44.609 45.100 -0.374 0.000 0.796 247 G HN 0.761 nan 8.290 nan 0.000 0.494 248 V N -1.615 118.134 119.914 -0.273 0.000 3.096 248 V HA 0.649 4.771 4.120 0.004 0.000 0.306 248 V C 0.194 176.193 176.094 -0.158 0.000 1.088 248 V CA -0.501 61.684 62.300 -0.193 0.000 1.129 248 V CB 0.712 32.440 31.823 -0.158 0.000 1.014 248 V HN 0.715 nan 8.190 nan 0.000 0.486 249 R N 4.085 124.510 120.500 -0.126 0.000 2.246 249 R HA 0.733 5.076 4.340 0.004 0.000 0.332 249 R C -0.198 176.039 176.300 -0.105 0.000 0.974 249 R CA -0.290 55.743 56.100 -0.113 0.000 0.837 249 R CB 1.096 31.345 30.300 -0.085 0.000 1.145 249 R HN 0.922 nan 8.270 nan 0.000 0.467 250 I N -1.951 118.542 120.570 -0.129 0.000 3.206 250 I HA 0.620 4.793 4.170 0.004 0.000 0.313 250 I C 0.170 176.197 176.117 -0.150 0.000 1.103 250 I CA -1.128 60.099 61.300 -0.121 0.000 0.985 250 I CB 2.252 40.181 38.000 -0.118 0.000 1.240 250 I HN 0.366 nan 8.210 nan 0.000 0.464 251 T N -2.100 112.382 114.554 -0.121 0.000 2.899 251 T HA 0.313 4.665 4.350 0.004 0.000 0.284 251 T C 0.947 175.553 174.700 -0.157 0.000 1.004 251 T CA -0.284 61.749 62.100 -0.112 0.000 1.043 251 T CB 0.742 69.586 68.868 -0.041 0.000 1.013 251 T HN 0.620 nan 8.240 nan 0.000 0.518 252 H N 0.228 119.262 119.070 -0.060 0.000 2.387 252 H HA -0.136 4.423 4.556 0.004 0.000 0.299 252 H C 2.501 177.782 175.328 -0.078 0.000 1.099 252 H CA 1.918 57.924 56.048 -0.070 0.000 1.315 252 H CB -0.226 29.503 29.762 -0.056 0.000 1.380 252 H HN 0.684 nan 8.280 nan 0.000 0.513 253 Q N 1.072 120.900 119.800 0.046 0.000 2.084 253 Q HA -0.166 4.176 4.340 0.004 0.000 0.202 253 Q C 2.276 178.251 176.000 -0.041 0.000 0.978 253 Q CA 1.979 57.781 55.803 -0.002 0.000 0.844 253 Q CB -0.126 28.609 28.738 -0.005 0.000 0.898 253 Q HN 0.786 nan 8.270 nan 0.000 0.426 254 E N -1.036 119.131 120.200 -0.055 0.000 2.051 254 E HA -0.146 4.206 4.350 0.004 0.000 0.192 254 E C 1.978 178.517 176.600 -0.102 0.000 0.991 254 E CA 1.627 57.983 56.400 -0.073 0.000 0.799 254 E CB -0.148 29.507 29.700 -0.076 0.000 0.748 254 E HN 0.441 nan 8.360 nan 0.000 0.449 255 V N 1.694 121.534 119.914 -0.124 0.000 2.358 255 V HA -0.211 3.911 4.120 0.004 0.000 0.246 255 V C 1.645 177.614 176.094 -0.208 0.000 1.047 255 V CA 2.115 64.313 62.300 -0.171 0.000 1.035 255 V CB -0.442 31.268 31.823 -0.188 0.000 0.658 255 V HN 0.287 nan 8.190 nan 0.000 0.452 256 D N 0.133 120.442 120.400 -0.152 0.000 2.277 256 D HA -0.053 4.590 4.640 0.004 0.000 0.208 256 D C 2.065 178.270 176.300 -0.158 0.000 0.962 256 D CA 1.375 55.273 54.000 -0.170 0.000 0.865 256 D CB -0.049 40.700 40.800 -0.087 0.000 0.939 256 D HN 0.607 nan 8.370 nan 0.000 0.510 257 S N -0.203 115.424 115.700 -0.121 0.000 2.582 257 S HA 0.126 4.598 4.470 0.004 0.000 0.234 257 S C 0.640 175.181 174.600 -0.099 0.000 0.961 257 S CA -0.733 57.410 58.200 -0.095 0.000 0.953 257 S CB 0.153 63.315 63.200 -0.064 0.000 0.800 257 S HN 0.209 nan 8.310 nan 0.000 0.471 258 R N -0.331 120.086 120.500 -0.138 0.000 2.912 258 R HA 0.608 4.950 4.340 0.004 0.000 0.262 258 R C -1.711 174.496 176.300 -0.154 0.000 1.057 258 R CA -0.898 55.130 56.100 -0.120 0.000 0.981 258 R CB 0.236 30.474 30.300 -0.104 0.000 1.201 258 R HN -0.079 nan 8.270 nan 0.000 0.484 259 D N 0.411 120.758 120.400 -0.089 0.000 2.399 259 D HA -0.022 4.620 4.640 0.004 0.000 0.241 259 D C 0.391 176.663 176.300 -0.048 0.000 1.133 259 D CA -0.038 53.936 54.000 -0.043 0.000 0.890 259 D CB 0.414 41.226 40.800 0.019 0.000 1.201 259 D HN 0.537 nan 8.370 nan 0.000 0.432 260 W N 1.614 122.889 121.300 -0.043 0.000 2.331 260 W HA -0.220 4.442 4.660 0.004 0.000 0.291 260 W C 2.244 178.755 176.519 -0.013 0.000 1.214 260 W CA 1.174 58.486 57.345 -0.055 0.000 1.228 260 W CB -0.064 29.345 29.460 -0.084 0.000 1.135 260 W HN 0.562 nan 8.180 nan 0.000 0.537 261 A N -0.448 122.515 122.820 0.238 0.000 2.076 261 A HA -0.164 4.158 4.320 0.004 0.000 0.220 261 A C 1.771 179.429 177.584 0.124 0.000 1.160 261 A CA 1.287 53.426 52.037 0.170 0.000 0.653 261 A CB -0.733 18.335 19.000 0.114 0.000 0.801 261 A HN 0.364 nan 8.150 nan 0.000 0.455 262 L N -0.936 120.331 121.223 0.074 0.000 2.607 262 L HA 0.126 4.469 4.340 0.004 0.000 0.228 262 L C 0.450 177.330 176.870 0.017 0.000 1.123 262 L CA -0.003 54.853 54.840 0.026 0.000 0.890 262 L CB -0.057 41.990 42.059 -0.020 0.000 1.103 262 L HN 0.231 nan 8.230 nan 0.000 0.468 263 N N 0.192 118.930 118.700 0.064 0.000 2.401 263 N HA 0.125 4.867 4.740 0.004 0.000 0.264 263 N C 1.493 177.159 175.510 0.259 0.000 1.238 263 N CA 0.210 53.286 53.050 0.044 0.000 0.889 263 N CB 1.060 39.395 38.487 -0.254 0.000 1.196 263 N HN 0.121 nan 8.380 nan 0.000 0.511 264 G N 1.686 110.637 108.800 0.251 0.000 2.422 264 G HA2 -0.260 3.702 3.960 0.004 0.000 0.218 264 G HA3 -0.260 3.702 3.960 0.004 0.000 0.218 264 G C 1.134 176.187 174.900 0.255 0.000 1.146 264 G CA 0.854 46.140 45.100 0.310 0.000 0.769 264 G HN 0.506 nan 8.290 nan 0.000 0.547 265 N N -0.628 118.152 118.700 0.134 0.000 2.160 265 N HA 0.064 4.806 4.740 0.004 0.000 0.226 265 N C 0.403 175.901 175.510 -0.021 0.000 1.256 265 N CA 0.431 53.515 53.050 0.058 0.000 0.890 265 N CB -0.339 38.190 38.487 0.071 0.000 1.116 265 N HN 0.077 nan 8.380 nan 0.000 0.517 266 T N 0.035 114.584 114.554 -0.008 0.000 2.905 266 T HA 0.168 4.520 4.350 0.004 0.000 0.299 266 T C -0.088 174.554 174.700 -0.098 0.000 1.024 266 T CA -0.385 61.673 62.100 -0.071 0.000 1.151 266 T CB 0.731 69.550 68.868 -0.081 0.000 0.987 266 T HN 0.249 nan 8.240 nan 0.000 0.535 267 L N 3.031 124.155 121.223 -0.164 0.000 2.372 267 L HA 0.567 4.910 4.340 0.004 0.000 0.274 267 L C 0.081 176.840 176.870 -0.185 0.000 0.988 267 L CA -0.432 54.266 54.840 -0.237 0.000 0.833 267 L CB 2.006 43.860 42.059 -0.343 0.000 1.236 267 L HN 0.852 nan 8.230 nan 0.000 0.410 268 S N 4.120 119.749 115.700 -0.119 0.000 2.549 268 S HA 0.292 4.764 4.470 0.004 0.000 0.283 268 S C 1.014 175.579 174.600 -0.057 0.000 1.320 268 S CA -0.162 58.014 58.200 -0.041 0.000 1.058 268 S CB 0.335 63.606 63.200 0.117 0.000 0.882 268 S HN 0.775 nan 8.310 nan 0.000 0.498 269 L N 2.775 123.975 121.223 -0.037 0.000 2.388 269 L HA 0.299 4.641 4.340 0.004 0.000 0.209 269 L C 0.203 177.094 176.870 0.035 0.000 1.061 269 L CA 0.271 55.102 54.840 -0.015 0.000 0.834 269 L CB -0.033 42.009 42.059 -0.028 0.000 1.029 269 L HN 0.757 nan 8.230 nan 0.000 0.473 270 D N -3.768 116.677 120.400 0.075 0.000 2.970 270 D HA 0.013 4.655 4.640 0.004 0.000 0.344 270 D C 0.209 176.609 176.300 0.167 0.000 1.365 270 D CA -0.573 53.482 54.000 0.091 0.000 0.910 270 D CB 0.236 41.073 40.800 0.061 0.000 1.445 270 D HN -0.340 nan 8.370 nan 0.000 0.532 271 E N -0.898 119.357 120.200 0.092 0.000 2.418 271 E HA -0.023 4.329 4.350 0.004 0.000 0.197 271 E C 0.709 177.392 176.600 0.139 0.000 1.026 271 E CA 0.745 57.170 56.400 0.043 0.000 0.862 271 E CB 0.112 29.800 29.700 -0.020 0.000 0.799 271 E HN 0.485 nan 8.360 nan 0.000 0.518 272 E N -0.665 119.633 120.200 0.164 0.000 2.413 272 E HA 0.095 4.447 4.350 0.004 0.000 0.203 272 E C 0.317 176.972 176.600 0.091 0.000 0.957 272 E CA 0.179 56.661 56.400 0.137 0.000 0.950 272 E CB 1.093 30.829 29.700 0.061 0.000 0.957 272 E HN 0.093 nan 8.360 nan 0.000 0.497 273 T N 0.601 115.173 114.554 0.030 0.000 2.916 273 T HA 0.554 4.906 4.350 0.004 0.000 0.298 273 T C -0.814 173.732 174.700 -0.257 0.000 1.031 273 T CA -0.438 61.593 62.100 -0.116 0.000 0.993 273 T CB 2.188 71.023 68.868 -0.055 0.000 1.045 273 T HN -0.013 nan 8.240 nan 0.000 0.454 274 V N 3.845 123.555 119.914 -0.341 0.000 2.555 274 V HA 0.506 4.628 4.120 0.004 0.000 0.302 274 V C -0.540 175.427 176.094 -0.211 0.000 1.038 274 V CA -1.004 61.102 62.300 -0.323 0.000 0.887 274 V CB 1.835 33.415 31.823 -0.405 0.000 0.991 274 V HN 0.714 nan 8.190 nan 0.000 0.434 275 I N 3.678 124.138 120.570 -0.183 0.000 2.342 275 I HA 0.480 4.653 4.170 0.004 0.000 0.291 275 I C -0.206 175.805 176.117 -0.177 0.000 1.010 275 I CA -0.110 61.086 61.300 -0.173 0.000 1.308 275 I CB 1.204 39.106 38.000 -0.163 0.000 1.400 275 I HN 0.678 nan 8.210 nan 0.000 0.488 276 D N 5.027 125.318 120.400 -0.182 0.000 2.575 276 D HA 0.480 5.122 4.640 0.004 0.000 0.236 276 D C -1.139 175.032 176.300 -0.216 0.000 1.075 276 D CA -0.292 53.608 54.000 -0.167 0.000 0.860 276 D CB 2.403 43.121 40.800 -0.137 0.000 1.475 276 D HN 0.102 nan 8.370 nan 0.000 0.474 277 V N 5.115 124.901 119.914 -0.212 0.000 2.250 277 V HA 0.371 4.494 4.120 0.004 0.000 0.268 277 V C -2.080 173.929 176.094 -0.142 0.000 1.043 277 V CA -1.202 60.924 62.300 -0.289 0.000 0.814 277 V CB 0.789 32.312 31.823 -0.499 0.000 1.072 277 V HN 0.449 nan 8.190 nan 0.000 0.451 278 P HA 0.265 nan 4.420 nan 0.000 0.278 278 P C -0.099 177.163 177.300 -0.063 0.000 1.258 278 P CA -0.460 62.613 63.100 -0.045 0.000 0.811 278 P CB 0.977 32.662 31.700 -0.026 0.000 1.063 279 E N 1.862 122.011 120.200 -0.085 0.000 2.502 279 E HA -0.030 4.322 4.350 0.004 0.000 0.261 279 E C -1.421 175.043 176.600 -0.227 0.000 0.974 279 E CA -0.479 55.851 56.400 -0.116 0.000 0.936 279 E CB 0.078 29.753 29.700 -0.040 0.000 0.926 279 E HN 0.390 nan 8.360 nan 0.000 0.459 280 P HA 0.077 nan 4.420 nan 0.000 0.263 280 P C 0.277 177.514 177.300 -0.106 0.000 1.448 280 P CA 0.191 63.232 63.100 -0.098 0.000 0.983 280 P CB 0.002 31.678 31.700 -0.040 0.000 1.481 281 Y N 1.596 121.875 120.300 -0.035 0.000 2.616 281 Y HA -0.072 4.481 4.550 0.004 0.000 0.296 281 Y C 2.142 177.993 175.900 -0.082 0.000 1.154 281 Y CA 0.313 58.384 58.100 -0.048 0.000 1.325 281 Y CB -0.574 37.748 38.460 -0.230 0.000 1.007 281 Y HN 0.110 nan 8.280 nan 0.000 0.542 282 N N -0.478 118.169 118.700 -0.087 0.000 2.521 282 N HA -0.111 4.632 4.740 0.004 0.000 0.188 282 N C -0.504 174.925 175.510 -0.136 0.000 1.146 282 N CA 0.552 53.552 53.050 -0.084 0.000 0.893 282 N CB -0.530 37.861 38.487 -0.161 0.000 0.975 282 N HN 0.291 nan 8.380 nan 0.000 0.451 283 H N 0.625 119.811 119.070 0.192 0.000 2.459 283 H HA 0.155 4.713 4.556 0.003 0.000 0.332 283 H C 1.431 176.880 175.328 0.202 0.000 1.094 283 H CA -0.644 55.502 56.048 0.162 0.000 1.224 283 H CB 2.556 32.377 29.762 0.098 0.000 1.449 283 H HN -0.072 nan 8.280 nan 0.000 0.484 284 V N 1.198 121.283 119.914 0.285 0.000 2.720 284 V HA -0.204 3.918 4.120 0.004 0.000 0.256 284 V C 1.878 178.081 176.094 0.182 0.000 1.082 284 V CA 1.761 64.193 62.300 0.220 0.000 1.101 284 V CB -0.802 31.113 31.823 0.153 0.000 0.693 284 V HN 0.682 nan 8.190 nan 0.000 0.479 285 S N 0.059 115.866 115.700 0.178 0.000 2.474 285 S HA -0.050 4.422 4.470 0.004 0.000 0.235 285 S C 1.723 176.417 174.600 0.155 0.000 0.997 285 S CA 0.909 59.188 58.200 0.132 0.000 0.949 285 S CB -0.319 62.934 63.200 0.089 0.000 0.766 285 S HN 0.667 nan 8.310 nan 0.000 0.517 286 K N -0.592 119.945 120.400 0.228 0.000 2.399 286 K HA 0.306 4.629 4.320 0.004 0.000 0.196 286 K C -0.653 176.199 176.600 0.420 0.000 1.103 286 K CA 0.174 56.626 56.287 0.275 0.000 0.986 286 K CB 0.342 32.981 32.500 0.232 0.000 0.952 286 K HN 0.562 nan 8.250 nan 0.000 0.541 287 Y N 0.548 120.988 120.300 0.234 0.000 2.358 287 Y HA 0.200 4.753 4.550 0.004 0.000 0.324 287 Y C -0.404 175.592 175.900 0.160 0.000 1.123 287 Y CA -1.418 56.784 58.100 0.171 0.000 1.067 287 Y CB 1.174 39.713 38.460 0.131 0.000 1.230 287 Y HN 0.145 nan 8.280 nan 0.000 0.429 288 C N 2.720 121.747 119.300 -0.455 0.000 3.613 288 C HA 0.690 5.153 4.460 0.004 0.000 0.277 288 C C 1.574 176.335 174.990 -0.380 0.000 2.235 288 C CA 0.292 59.132 59.018 -0.297 0.000 1.657 288 C CB -0.549 27.161 27.740 -0.050 0.000 3.412 288 C HN 0.943 nan 8.230 nan 0.000 0.432 289 A N 1.921 124.275 122.820 -0.778 0.000 1.969 289 A HA 0.346 4.669 4.320 0.004 0.000 0.218 289 A C 1.227 178.800 177.584 -0.018 0.000 1.169 289 A CA 1.771 53.651 52.037 -0.262 0.000 0.635 289 A CB -0.401 18.526 19.000 -0.122 0.000 0.810 289 A HN 1.307 nan 8.150 nan 0.000 0.445 290 S N -2.841 112.742 115.700 -0.196 0.000 2.588 290 S HA 0.704 5.176 4.470 0.004 0.000 0.275 290 S C -0.339 174.374 174.600 0.190 0.000 1.130 290 S CA -0.632 57.605 58.200 0.062 0.000 0.855 290 S CB 1.325 64.448 63.200 -0.129 0.000 1.116 290 S HN 0.171 nan 8.310 nan 0.000 0.472 291 L N 0.736 122.045 121.223 0.143 0.000 3.259 291 L HA 0.383 4.725 4.340 0.004 0.000 0.292 291 L C 2.052 178.857 176.870 -0.108 0.000 1.219 291 L CA 0.002 54.839 54.840 -0.005 0.000 1.035 291 L CB 0.123 42.159 42.059 -0.038 0.000 1.424 291 L HN 0.955 nan 8.230 nan 0.000 0.603 292 G N 0.305 109.147 108.800 0.068 0.000 2.470 292 G HA2 -0.248 3.714 3.960 0.004 0.000 0.220 292 G HA3 -0.248 3.714 3.960 0.004 0.000 0.220 292 G C 1.333 176.285 174.900 0.087 0.000 1.121 292 G CA 0.768 45.905 45.100 0.062 0.000 0.766 292 G HN 0.603 nan 8.290 nan 0.000 0.553 293 H N -0.139 118.970 119.070 0.065 0.000 2.563 293 H HA 0.196 4.754 4.556 0.004 0.000 0.272 293 H C 1.349 176.718 175.328 0.069 0.000 1.005 293 H CA 0.734 56.815 56.048 0.055 0.000 1.171 293 H CB 0.102 29.877 29.762 0.022 0.000 1.351 293 H HN 0.180 nan 8.280 nan 0.000 0.602 294 K N 0.917 121.106 120.400 -0.352 0.000 2.393 294 K HA 0.276 4.598 4.320 0.004 0.000 0.193 294 K C 0.645 177.186 176.600 -0.099 0.000 1.026 294 K CA 0.315 56.470 56.287 -0.220 0.000 1.064 294 K CB 0.577 32.915 32.500 -0.270 0.000 0.833 294 K HN 0.295 nan 8.250 nan 0.000 0.521 295 A N 2.386 125.171 122.820 -0.058 0.000 2.454 295 A HA 0.176 4.498 4.320 0.004 0.000 0.260 295 A C 0.133 177.764 177.584 0.078 0.000 1.106 295 A CA -0.339 51.662 52.037 -0.060 0.000 0.780 295 A CB 0.026 18.974 19.000 -0.087 0.000 1.044 295 A HN 0.111 nan 8.150 nan 0.000 0.498 296 N N 0.602 119.275 118.700 -0.046 0.000 2.424 296 N HA 0.196 4.938 4.740 0.004 0.000 0.257 296 N C -0.098 175.295 175.510 -0.196 0.000 1.250 296 N CA -0.015 52.995 53.050 -0.068 0.000 0.946 296 N CB 0.345 38.715 38.487 -0.194 0.000 1.175 296 N HN 0.840 nan 8.380 nan 0.000 0.477 297 H N -0.930 117.762 119.070 -0.631 0.000 2.582 297 H HA 0.424 4.983 4.556 0.004 0.000 0.345 297 H C -0.608 174.423 175.328 -0.495 0.000 1.104 297 H CA 0.128 55.676 56.048 -0.833 0.000 1.390 297 H CB 0.595 29.695 29.762 -1.104 0.000 1.461 297 H HN 0.284 nan 8.280 nan 0.000 0.551 298 S N 3.653 118.553 115.700 -1.335 0.000 2.546 298 S HA 0.233 4.705 4.470 0.004 0.000 0.274 298 S C -0.071 173.754 174.600 -1.292 0.000 1.121 298 S CA -0.770 56.763 58.200 -1.113 0.000 0.887 298 S CB 0.459 63.343 63.200 -0.526 0.000 1.094 298 S HN 0.638 nan 8.310 nan 0.000 0.474 299 F N 1.896 121.391 119.950 -0.759 0.000 2.748 299 F HA 0.110 4.639 4.527 0.003 0.000 0.299 299 F C 1.825 177.213 175.800 -0.687 0.000 1.154 299 F CA 0.598 58.110 58.000 -0.814 0.000 1.446 299 F CB 0.432 38.595 39.000 -1.396 0.000 1.112 299 F HN 0.658 nan 8.300 nan 0.000 0.584 300 T N -0.941 113.431 114.554 -0.303 0.000 3.444 300 T HA 0.319 4.671 4.350 0.004 0.000 0.265 300 T C -2.468 172.133 174.700 -0.165 0.000 1.537 300 T CA -1.849 60.166 62.100 -0.142 0.000 1.530 300 T CB 0.136 68.991 68.868 -0.021 0.000 0.958 300 T HN -0.187 nan 8.240 nan 0.000 0.684 301 P HA 0.306 nan 4.420 nan 0.000 0.276 301 P C -0.025 177.190 177.300 -0.141 0.000 1.244 301 P CA -0.454 62.518 63.100 -0.212 0.000 0.801 301 P CB 1.019 32.578 31.700 -0.234 0.000 1.006 302 N N -0.355 118.256 118.700 -0.147 0.000 2.280 302 N HA 0.077 4.819 4.740 0.004 0.000 0.192 302 N C -0.195 175.252 175.510 -0.105 0.000 1.109 302 N CA -0.020 52.965 53.050 -0.109 0.000 0.855 302 N CB -0.423 38.003 38.487 -0.102 0.000 0.974 302 N HN 0.219 nan 8.380 nan 0.000 0.482 303 C N 0.208 119.426 119.300 -0.136 0.000 3.154 303 C HA 0.767 5.229 4.460 0.004 0.000 0.312 303 C C -0.325 174.577 174.990 -0.146 0.000 1.349 303 C CA -1.300 57.639 59.018 -0.131 0.000 1.518 303 C CB 1.230 28.869 27.740 -0.168 0.000 1.934 303 C HN 0.438 nan 8.230 nan 0.000 0.462 304 I N -1.450 119.050 120.570 -0.117 0.000 2.828 304 I HA 0.594 4.766 4.170 0.004 0.000 0.302 304 I C -1.327 174.733 176.117 -0.095 0.000 1.101 304 I CA -0.776 60.466 61.300 -0.097 0.000 1.031 304 I CB 1.194 39.197 38.000 0.004 0.000 1.231 304 I HN 0.620 nan 8.210 nan 0.000 0.427 305 Y N 1.934 122.260 120.300 0.043 0.000 2.425 305 Y HA 0.395 4.947 4.550 0.003 0.000 0.331 305 Y C -0.019 175.925 175.900 0.074 0.000 1.157 305 Y CA 0.365 58.497 58.100 0.053 0.000 1.372 305 Y CB 0.660 39.146 38.460 0.044 0.000 1.253 305 Y HN 0.567 nan 8.280 nan 0.000 0.536 306 D N 1.607 122.169 120.400 0.270 0.000 2.661 306 D HA 0.338 4.981 4.640 0.004 0.000 0.228 306 D C -0.722 175.726 176.300 0.248 0.000 1.183 306 D CA -0.677 53.456 54.000 0.221 0.000 0.844 306 D CB 1.397 42.320 40.800 0.205 0.000 1.555 306 D HN 0.239 nan 8.370 nan 0.000 0.453 307 M N 1.333 121.058 119.600 0.209 0.000 2.250 307 M HA 0.259 4.742 4.480 0.004 0.000 0.325 307 M C -0.375 176.107 176.300 0.304 0.000 1.084 307 M CA 0.254 55.677 55.300 0.205 0.000 1.161 307 M CB -0.209 32.470 32.600 0.132 0.000 1.481 307 M HN 0.398 nan 8.290 nan 0.000 0.449 308 F N 0.624 120.643 119.950 0.115 0.000 2.615 308 F HA 0.468 4.997 4.527 0.004 0.000 0.312 308 F C -1.245 174.556 175.800 0.002 0.000 1.119 308 F CA -0.840 57.229 58.000 0.114 0.000 0.979 308 F CB 1.341 40.502 39.000 0.269 0.000 1.266 308 F HN 0.181 nan 8.300 nan 0.000 0.444 309 V N 5.897 125.422 119.914 -0.648 0.000 2.311 309 V HA 0.278 4.400 4.120 0.004 0.000 0.275 309 V C -0.319 175.425 176.094 -0.583 0.000 1.022 309 V CA -0.497 61.456 62.300 -0.578 0.000 0.830 309 V CB 0.751 31.981 31.823 -0.988 0.000 1.012 309 V HN 0.668 nan 8.190 nan 0.000 0.452 310 H N 8.223 127.148 119.070 -0.242 0.000 2.463 310 H HA 0.389 4.948 4.556 0.004 0.000 0.332 310 H C -1.811 173.255 175.328 -0.437 0.000 1.127 310 H CA -2.021 53.843 56.048 -0.307 0.000 1.238 310 H CB 2.926 32.612 29.762 -0.126 0.000 1.478 310 H HN 0.311 nan 8.280 nan 0.000 0.499 311 P HA -0.071 nan 4.420 nan 0.000 0.225 311 P C 1.299 178.517 177.300 -0.138 0.000 1.156 311 P CA 0.900 63.702 63.100 -0.497 0.000 0.787 311 P CB 0.755 31.983 31.700 -0.786 0.000 0.802 312 R N -0.674 119.739 120.500 -0.145 0.000 2.087 312 R HA 0.124 4.467 4.340 0.004 0.000 0.213 312 R C 2.156 178.262 176.300 -0.322 0.000 1.137 312 R CA 0.595 56.512 56.100 -0.305 0.000 1.022 312 R CB -0.427 29.487 30.300 -0.644 0.000 0.920 312 R HN 0.052 nan 8.270 nan 0.000 0.451 313 F N 0.929 120.853 119.950 -0.043 0.000 2.615 313 F HA 0.273 4.803 4.527 0.004 0.000 0.297 313 F C 1.474 177.227 175.800 -0.078 0.000 1.124 313 F CA 0.253 58.135 58.000 -0.197 0.000 1.451 313 F CB 0.268 39.057 39.000 -0.352 0.000 1.103 313 F HN 0.401 nan 8.300 nan 0.000 0.569 314 G N 0.567 109.497 108.800 0.216 0.000 2.642 314 G HA2 -0.235 3.727 3.960 0.004 0.000 0.231 314 G HA3 -0.235 3.727 3.960 0.004 0.000 0.231 314 G C -2.915 172.077 174.900 0.153 0.000 1.338 314 G CA -1.245 44.014 45.100 0.265 0.000 0.883 314 G HN -0.023 nan 8.290 nan 0.000 0.570 315 P HA 0.499 nan 4.420 nan 0.000 0.276 315 P C 0.316 177.669 177.300 0.090 0.000 1.253 315 P CA 0.368 63.511 63.100 0.072 0.000 0.766 315 P CB 0.258 31.991 31.700 0.054 0.000 0.845 316 I N -0.491 120.158 120.570 0.132 0.000 3.600 316 I HA 0.638 4.810 4.170 0.004 0.000 0.302 316 I C -0.767 175.453 176.117 0.172 0.000 1.175 316 I CA -1.391 59.980 61.300 0.119 0.000 1.059 316 I CB 1.646 39.712 38.000 0.110 0.000 1.359 316 I HN -0.059 nan 8.210 nan 0.000 0.468 317 K N 0.114 120.613 120.400 0.165 0.000 2.352 317 K HA 0.739 5.062 4.320 0.004 0.000 0.240 317 K C -1.235 175.541 176.600 0.293 0.000 1.017 317 K CA -0.683 55.735 56.287 0.219 0.000 0.851 317 K CB 2.232 34.799 32.500 0.112 0.000 1.261 317 K HN 0.885 nan 8.250 nan 0.000 0.451 318 C N -1.150 118.334 119.300 0.307 0.000 3.108 318 C HA 0.701 5.163 4.460 0.004 0.000 0.321 318 C C -0.423 174.665 174.990 0.162 0.000 1.357 318 C CA -1.113 58.022 59.018 0.195 0.000 1.562 318 C CB 0.082 27.879 27.740 0.095 0.000 2.003 318 C HN 0.734 nan 8.230 nan 0.000 0.460 319 I N 1.974 122.552 120.570 0.013 0.000 2.321 319 I HA 0.516 4.689 4.170 0.004 0.000 0.291 319 I C 0.208 176.295 176.117 -0.049 0.000 0.998 319 I CA -0.093 61.182 61.300 -0.043 0.000 1.227 319 I CB 0.915 38.848 38.000 -0.111 0.000 1.368 319 I HN 0.731 nan 8.210 nan 0.000 0.466 320 R N 4.515 125.005 120.500 -0.016 0.000 2.599 320 R HA 0.444 4.787 4.340 0.004 0.000 0.295 320 R C -0.347 175.945 176.300 -0.014 0.000 0.963 320 R CA -0.492 55.618 56.100 0.017 0.000 0.883 320 R CB 1.812 32.159 30.300 0.079 0.000 1.171 320 R HN 0.760 nan 8.270 nan 0.000 0.450 321 T N 1.248 115.796 114.554 -0.010 0.000 2.918 321 T HA 0.160 4.512 4.350 0.004 0.000 0.302 321 T C 1.314 176.010 174.700 -0.007 0.000 1.045 321 T CA -0.546 61.539 62.100 -0.025 0.000 1.114 321 T CB 0.748 69.603 68.868 -0.022 0.000 0.965 321 T HN 0.591 nan 8.240 nan 0.000 0.540 322 L N 0.980 122.191 121.223 -0.020 0.000 2.416 322 L HA 0.268 4.611 4.340 0.004 0.000 0.216 322 L C 1.361 178.230 176.870 -0.002 0.000 1.098 322 L CA 0.218 55.054 54.840 -0.006 0.000 0.840 322 L CB -0.208 41.842 42.059 -0.016 0.000 0.981 322 L HN 0.789 nan 8.230 nan 0.000 0.462 323 R N -1.271 119.224 120.500 -0.009 0.000 2.752 323 R HA 0.684 5.027 4.340 0.004 0.000 0.271 323 R C -0.852 175.444 176.300 -0.008 0.000 1.026 323 R CA -0.590 55.507 56.100 -0.006 0.000 0.901 323 R CB 0.956 31.250 30.300 -0.009 0.000 1.243 323 R HN -0.179 nan 8.270 nan 0.000 0.463 324 A N 1.011 123.829 122.820 -0.004 0.000 2.531 324 A HA 0.426 4.748 4.320 0.004 0.000 0.236 324 A C -0.178 177.399 177.584 -0.012 0.000 1.062 324 A CA -0.093 51.942 52.037 -0.004 0.000 0.760 324 A CB 0.245 19.245 19.000 0.000 0.000 0.995 324 A HN 0.379 nan 8.150 nan 0.000 0.501 325 V N 2.343 122.249 119.914 -0.013 0.000 2.735 325 V HA 0.367 4.489 4.120 0.004 0.000 0.310 325 V C 0.187 176.277 176.094 -0.006 0.000 1.061 325 V CA -0.702 61.587 62.300 -0.019 0.000 0.913 325 V CB 2.020 33.820 31.823 -0.037 0.000 1.005 325 V HN 1.000 nan 8.190 nan 0.000 0.428 326 E N 1.234 121.434 120.200 0.002 0.000 2.314 326 E HA 0.655 5.007 4.350 0.004 0.000 0.262 326 E C 0.368 176.987 176.600 0.032 0.000 1.093 326 E CA -0.197 56.212 56.400 0.016 0.000 0.908 326 E CB 1.718 31.429 29.700 0.020 0.000 1.091 326 E HN 1.130 nan 8.360 nan 0.000 0.425 327 A N 1.351 124.196 122.820 0.042 0.000 2.511 327 A HA 0.247 4.569 4.320 0.004 0.000 0.242 327 A C 0.534 178.182 177.584 0.105 0.000 1.069 327 A CA 0.371 52.450 52.037 0.071 0.000 0.763 327 A CB -0.408 18.625 19.000 0.056 0.000 1.001 327 A HN 0.824 nan 8.150 nan 0.000 0.498 328 D N -0.513 119.995 120.400 0.180 0.000 3.028 328 D HA -0.157 4.485 4.640 0.004 0.000 0.207 328 D C 0.260 176.715 176.300 0.258 0.000 1.100 328 D CA 1.640 55.789 54.000 0.249 0.000 0.995 328 D CB -1.190 39.717 40.800 0.178 0.000 1.108 328 D HN 0.944 nan 8.370 nan 0.000 0.421 329 E N 1.214 121.504 120.200 0.151 0.000 2.338 329 E HA 0.170 4.522 4.350 0.004 0.000 0.272 329 E C 0.068 176.658 176.600 -0.018 0.000 1.029 329 E CA -0.254 56.197 56.400 0.084 0.000 0.872 329 E CB 0.764 30.467 29.700 0.005 0.000 1.015 329 E HN 0.132 nan 8.360 nan 0.000 0.417 330 E N 4.087 124.180 120.200 -0.179 0.000 2.344 330 E HA 0.080 4.432 4.350 0.004 0.000 0.270 330 E C -0.751 175.579 176.600 -0.451 0.000 1.021 330 E CA -0.294 55.675 56.400 -0.718 0.000 0.887 330 E CB 0.576 29.816 29.700 -0.766 0.000 0.997 330 E HN 0.459 nan 8.360 nan 0.000 0.429 331 L N 4.621 125.552 121.223 -0.487 0.000 2.276 331 L HA 0.343 4.685 4.340 0.004 0.000 0.286 331 L C 0.283 176.962 176.870 -0.318 0.000 1.061 331 L CA -0.516 54.130 54.840 -0.324 0.000 0.807 331 L CB 1.098 42.992 42.059 -0.275 0.000 1.177 331 L HN 0.628 nan 8.230 nan 0.000 0.429 332 T N 0.322 114.712 114.554 -0.272 0.000 2.907 332 T HA 0.797 5.149 4.350 0.004 0.000 0.292 332 T C -0.430 174.106 174.700 -0.274 0.000 1.043 332 T CA -0.781 61.152 62.100 -0.277 0.000 1.003 332 T CB 2.167 70.853 68.868 -0.303 0.000 1.084 332 T HN 0.395 nan 8.240 nan 0.000 0.483 333 V N -1.466 118.280 119.914 -0.279 0.000 3.007 333 V HA 0.961 5.084 4.120 0.004 0.000 0.311 333 V C -0.013 175.957 176.094 -0.207 0.000 1.120 333 V CA -1.544 60.580 62.300 -0.293 0.000 0.980 333 V CB 1.246 32.729 31.823 -0.566 0.000 1.033 333 V HN 1.424 nan 8.190 nan 0.000 0.429 334 A N 1.969 124.713 122.820 -0.127 0.000 2.354 334 A HA 0.598 4.920 4.320 0.004 0.000 0.281 334 A C 0.228 178.043 177.584 0.385 0.000 1.174 334 A CA -0.289 51.768 52.037 0.033 0.000 0.828 334 A CB -0.123 18.899 19.000 0.037 0.000 1.099 334 A HN 0.891 nan 8.150 nan 0.000 0.516 335 Y N 2.145 122.650 120.300 0.340 0.000 2.373 335 Y HA 0.117 4.669 4.550 0.004 0.000 0.293 335 Y C 2.086 177.847 175.900 -0.231 0.000 1.129 335 Y CA 0.513 58.614 58.100 0.002 0.000 1.226 335 Y CB -0.619 37.627 38.460 -0.357 0.000 1.000 335 Y HN 1.088 nan 8.280 nan 0.000 0.549 336 G N -0.296 108.578 108.800 0.122 0.000 2.272 336 G HA2 -0.320 3.642 3.960 0.004 0.000 0.280 336 G HA3 -0.320 3.642 3.960 0.004 0.000 0.280 336 G C -0.226 174.672 174.900 -0.003 0.000 1.067 336 G CA -0.131 45.022 45.100 0.088 0.000 0.902 336 G HN 0.421 nan 8.290 nan 0.000 0.500 337 Y N -0.341 120.018 120.300 0.099 0.000 2.357 337 Y HA 0.304 4.857 4.550 0.005 0.000 0.340 337 Y C 1.122 177.066 175.900 0.074 0.000 1.260 337 Y CA -0.494 57.600 58.100 -0.010 0.000 1.425 337 Y CB 0.570 38.814 38.460 -0.360 0.000 1.326 337 Y HN 0.176 nan 8.280 nan 0.000 0.580 338 D N 1.103 121.663 120.400 0.268 0.000 2.358 338 D HA 0.006 4.649 4.640 0.004 0.000 0.258 338 D C 0.374 176.855 176.300 0.301 0.000 1.223 338 D CA 0.407 54.511 54.000 0.173 0.000 0.886 338 D CB 0.257 41.137 40.800 0.134 0.000 1.120 338 D HN 0.612 nan 8.370 nan 0.000 0.482 339 H N 2.128 121.311 119.070 0.188 0.000 2.535 339 H HA 0.133 4.692 4.556 0.004 0.000 0.273 339 H C 0.599 175.991 175.328 0.107 0.000 0.983 339 H CA 0.421 56.571 56.048 0.170 0.000 1.238 339 H CB 0.577 30.444 29.762 0.175 0.000 1.412 339 H HN 0.403 nan 8.280 nan 0.000 0.562 340 S N 1.613 117.432 115.700 0.199 0.000 2.486 340 S HA 0.234 4.706 4.470 0.004 0.000 0.144 340 S C -2.275 172.378 174.600 0.088 0.000 1.542 340 S CA -1.182 57.092 58.200 0.123 0.000 1.262 340 S CB 0.202 63.465 63.200 0.104 0.000 1.462 340 S HN -0.015 nan 8.310 nan 0.000 0.381 347 P HA 0.386 nan 4.420 nan 0.000 0.274 347 P C -0.845 176.498 177.300 0.072 0.000 1.231 347 P CA -0.137 63.036 63.100 0.123 0.000 0.790 347 P CB 1.137 32.928 31.700 0.151 0.000 0.951 348 E N 1.477 121.741 120.200 0.107 0.000 1.993 348 E HA 0.551 4.903 4.350 0.004 0.000 0.271 348 E C -1.160 175.447 176.600 0.012 0.000 1.008 348 E CA -0.358 56.118 56.400 0.127 0.000 0.814 348 E CB -0.619 29.186 29.700 0.176 0.000 1.098 348 E HN 0.494 nan 8.360 nan 0.000 0.407 349 A N 4.362 126.963 122.820 -0.365 0.000 2.586 349 A HA 0.618 4.941 4.320 0.004 0.000 0.291 349 A C -2.845 173.845 177.584 -1.491 0.000 1.062 349 A CA -1.502 49.823 52.037 -1.188 0.000 0.666 349 A CB 0.887 19.413 19.000 -0.791 0.000 1.281 349 A HN 0.444 nan 8.150 nan 0.000 0.421 350 P HA 0.220 nan 4.420 nan 0.000 0.269 350 P C 0.556 177.381 177.300 -0.792 0.000 1.215 350 P CA 0.121 62.471 63.100 -1.250 0.000 0.780 350 P CB 0.711 31.720 31.700 -1.152 0.000 0.898 351 E N 2.389 122.327 120.200 -0.438 0.000 2.118 351 E HA -0.186 4.167 4.350 0.004 0.000 0.195 351 E C 1.539 178.058 176.600 -0.135 0.000 0.992 351 E CA 1.669 57.939 56.400 -0.216 0.000 0.804 351 E CB -0.667 28.986 29.700 -0.078 0.000 0.741 351 E HN 0.627 nan 8.360 nan 0.000 0.458 352 W N -0.299 120.988 121.300 -0.021 0.000 2.374 352 W HA -0.222 4.439 4.660 0.003 0.000 0.288 352 W C 1.769 178.328 176.519 0.066 0.000 1.218 352 W CA 0.864 58.221 57.345 0.021 0.000 1.245 352 W CB -1.325 28.149 29.460 0.024 0.000 1.126 352 W HN 0.168 nan 8.180 nan 0.000 0.545 353 Y N 2.320 122.094 120.300 -0.877 0.000 2.220 353 Y HA -0.171 4.381 4.550 0.003 0.000 0.291 353 Y C 2.947 178.716 175.900 -0.218 0.000 1.129 353 Y CA 2.619 60.275 58.100 -0.740 0.000 1.161 353 Y CB -0.605 37.108 38.460 -1.245 0.000 0.997 353 Y HN -0.053 nan 8.280 nan 0.000 0.522 354 Q N -0.665 119.095 119.800 -0.067 0.000 2.084 354 Q HA -0.186 4.156 4.340 0.004 0.000 0.202 354 Q C 2.310 178.280 176.000 -0.049 0.000 0.978 354 Q CA 1.947 57.719 55.803 -0.050 0.000 0.844 354 Q CB -0.313 28.378 28.738 -0.079 0.000 0.898 354 Q HN 0.392 nan 8.270 nan 0.000 0.426 355 V N 1.063 120.973 119.914 -0.007 0.000 2.343 355 V HA -0.265 3.858 4.120 0.004 0.000 0.247 355 V C 2.094 178.219 176.094 0.052 0.000 1.051 355 V CA 2.046 64.364 62.300 0.030 0.000 1.036 355 V CB -0.449 31.417 31.823 0.072 0.000 0.654 355 V HN 0.391 nan 8.190 nan 0.000 0.451 356 E N -0.442 119.829 120.200 0.117 0.000 2.152 356 E HA -0.210 4.142 4.350 0.004 0.000 0.192 356 E C 2.089 178.759 176.600 0.118 0.000 0.983 356 E CA 0.862 57.387 56.400 0.210 0.000 0.818 356 E CB -0.023 29.900 29.700 0.370 0.000 0.758 356 E HN 0.455 nan 8.360 nan 0.000 0.467 357 L N 1.394 122.559 121.223 -0.097 0.000 2.056 357 L HA -0.143 4.199 4.340 0.004 0.000 0.207 357 L C 1.833 178.529 176.870 -0.291 0.000 1.078 357 L CA 1.817 56.327 54.840 -0.549 0.000 0.749 357 L CB -0.259 41.451 42.059 -0.582 0.000 0.901 357 L HN -0.068 nan 8.230 nan 0.000 0.433 358 K N -0.310 119.995 120.400 -0.157 0.000 2.032 358 K HA -0.166 4.156 4.320 0.004 0.000 0.209 358 K C 2.070 178.623 176.600 -0.078 0.000 1.048 358 K CA 1.529 57.752 56.287 -0.107 0.000 0.927 358 K CB -0.484 31.977 32.500 -0.064 0.000 0.712 358 K HN 0.495 nan 8.250 nan 0.000 0.441 359 A N 1.137 123.941 122.820 -0.026 0.000 1.902 359 A HA -0.179 4.144 4.320 0.004 0.000 0.217 359 A C 1.994 179.590 177.584 0.019 0.000 1.181 359 A CA 1.190 53.233 52.037 0.011 0.000 0.623 359 A CB -0.636 18.400 19.000 0.061 0.000 0.818 359 A HN 0.351 nan 8.150 nan 0.000 0.443 360 F N 0.767 120.619 119.950 -0.164 0.000 2.102 360 F HA -0.172 4.357 4.527 0.003 0.000 0.298 360 F C 2.392 178.079 175.800 -0.189 0.000 1.105 360 F CA 2.147 60.029 58.000 -0.197 0.000 1.239 360 F CB -0.657 38.085 39.000 -0.431 0.000 0.991 360 F HN 0.315 nan 8.300 nan 0.000 0.474 361 Q N 0.015 119.595 119.800 -0.367 0.000 2.181 361 Q HA -0.163 4.179 4.340 0.004 0.000 0.205 361 Q C 2.410 178.243 176.000 -0.279 0.000 0.980 361 Q CA 1.536 57.111 55.803 -0.380 0.000 0.862 361 Q CB -0.483 28.117 28.738 -0.230 0.000 0.905 361 Q HN 0.541 nan 8.270 nan 0.000 0.429 362 A N 0.744 123.451 122.820 -0.189 0.000 1.930 362 A HA -0.192 4.131 4.320 0.004 0.000 0.217 362 A C 2.310 179.810 177.584 -0.139 0.000 1.175 362 A CA 1.832 53.791 52.037 -0.130 0.000 0.627 362 A CB -1.024 17.929 19.000 -0.078 0.000 0.815 362 A HN 0.536 nan 8.150 nan 0.000 0.443 363 T N -2.442 112.014 114.554 -0.164 0.000 2.915 363 T HA -0.152 4.200 4.350 0.004 0.000 0.269 363 T C 1.664 176.250 174.700 -0.190 0.000 1.071 363 T CA 1.521 63.538 62.100 -0.139 0.000 1.132 363 T CB -0.386 68.430 68.868 -0.087 0.000 0.878 363 T HN 0.579 nan 8.240 nan 0.000 0.479 364 Q N 0.756 120.369 119.800 -0.312 0.000 2.482 364 Q HA 0.249 4.592 4.340 0.004 0.000 0.209 364 Q C 1.391 177.286 176.000 -0.175 0.000 0.961 364 Q CA 0.712 56.344 55.803 -0.286 0.000 0.945 364 Q CB -0.055 28.427 28.738 -0.427 0.000 1.012 364 Q HN 0.895 nan 8.270 nan 0.000 0.515 365 Q N 0.000 119.711 119.800 -0.148 0.000 2.315 365 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 365 Q CA 0.000 55.742 55.803 -0.101 0.000 1.022 365 Q CB 0.000 28.678 28.738 -0.099 0.000 1.108 365 Q HN 0.000 nan 8.270 nan 0.000 0.481