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 1taz_1_A DATA FIRST_RESID 146 DATA SEQUENCE VGPTYSTAVL NCLKNLDLWC FDVFSLNQAA DDHALRTIVF ELLTRHNLIS DATA SEQUENCE RFKIPTVFLM SFLDALETGY GKYKNPYHNQ IHAADVTQTV HXFLLRTGMV DATA SEQUENCE HCLSEIELLA IIFAAAIHDY EHTGTTNSFH IQTKSECAIV YNDRSVLENH DATA SEQUENCE HISSVFRLMQ DDEMNIFINL TKDEFVELRA LVIEMVLATD MSCHFQQVKT DATA SEQUENCE MKTALQQXXR IDKPKALSLL LHAADISHPT KQWLVHSRWT KALMEEFFRQ DATA SEQUENCE GDKEAELGLP XXXXXXRTST LVAQSQIGFI DFIVEPTFSV LTDVAEKSVQ DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXDPN PDVVSFRSTW VKRIQENKQK DATA SEQUENCE WKERAAS 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 146 V HA 0.000 nan 4.120 nan 0.000 0.244 146 V C 0.000 176.062 176.094 -0.054 0.000 1.182 146 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 146 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 147 G N 4.359 113.097 108.800 -0.103 0.000 2.645 147 G HA2 0.799 4.758 3.960 -0.002 0.000 0.292 147 G HA3 0.799 4.758 3.960 -0.002 0.000 0.292 147 G C -3.344 171.371 174.900 -0.307 0.000 1.415 147 G CA -0.737 44.259 45.100 -0.173 0.000 0.785 147 G HN 0.696 nan 8.290 nan 0.000 0.483 148 P HA 0.331 nan 4.420 nan 0.000 0.276 148 P C -0.329 176.599 177.300 -0.620 0.000 1.230 148 P CA -0.021 62.682 63.100 -0.661 0.000 0.776 148 P CB 1.029 32.077 31.700 -1.086 0.000 0.888 149 T N 0.496 114.792 114.554 -0.431 0.000 2.770 149 T HA 0.462 4.811 4.350 -0.002 0.000 0.283 149 T C -0.506 174.094 174.700 -0.167 0.000 0.988 149 T CA -0.664 61.260 62.100 -0.294 0.000 0.957 149 T CB 0.200 68.983 68.868 -0.142 0.000 0.930 149 T HN 0.249 nan 8.240 nan 0.000 0.443 150 Y N 2.115 122.387 120.300 -0.046 0.000 2.320 150 Y HA 0.451 5.000 4.550 -0.002 0.000 0.334 150 Y C 1.539 177.433 175.900 -0.010 0.000 1.055 150 Y CA -1.287 56.798 58.100 -0.025 0.000 1.143 150 Y CB 1.486 39.940 38.460 -0.009 0.000 1.193 150 Y HN 0.909 nan 8.280 nan 0.000 0.477 151 S N 0.572 116.376 115.700 0.174 0.000 2.608 151 S HA 0.027 4.496 4.470 -0.002 0.000 0.261 151 S C 1.032 175.681 174.600 0.081 0.000 1.314 151 S CA -0.357 57.899 58.200 0.093 0.000 0.992 151 S CB 1.118 64.359 63.200 0.067 0.000 0.935 151 S HN 0.746 nan 8.310 nan 0.000 0.564 152 T N 1.482 116.068 114.554 0.054 0.000 2.788 152 T HA -0.042 4.307 4.350 -0.002 0.000 0.268 152 T C 2.136 176.858 174.700 0.037 0.000 1.044 152 T CA 1.518 63.645 62.100 0.045 0.000 1.139 152 T CB -0.906 67.982 68.868 0.033 0.000 0.867 152 T HN 0.800 nan 8.240 nan 0.000 0.454 153 A N 0.813 123.651 122.820 0.030 0.000 1.930 153 A HA -0.021 4.297 4.320 -0.002 0.000 0.217 153 A C 2.559 180.150 177.584 0.011 0.000 1.175 153 A CA 1.183 53.231 52.037 0.018 0.000 0.627 153 A CB -0.876 18.132 19.000 0.013 0.000 0.815 153 A HN 0.362 nan 8.150 nan 0.000 0.443 154 V N -0.368 119.550 119.914 0.008 0.000 2.358 154 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 154 V C 2.467 178.537 176.094 -0.041 0.000 1.047 154 V CA 1.823 64.097 62.300 -0.042 0.000 1.035 154 V CB -0.744 31.021 31.823 -0.096 0.000 0.658 154 V HN 0.587 nan 8.190 nan 0.000 0.452 155 L N 1.046 122.280 121.223 0.018 0.000 2.013 155 L HA -0.241 4.098 4.340 -0.002 0.000 0.212 155 L C 2.343 179.235 176.870 0.038 0.000 1.073 155 L CA 2.423 57.290 54.840 0.045 0.000 0.753 155 L CB -1.000 41.105 42.059 0.077 0.000 0.890 155 L HN 0.443 nan 8.230 nan 0.000 0.432 156 N N -1.095 117.627 118.700 0.036 0.000 2.166 156 N HA -0.219 4.520 4.740 -0.002 0.000 0.186 156 N C 1.843 177.381 175.510 0.048 0.000 1.019 156 N CA 1.814 54.887 53.050 0.039 0.000 0.856 156 N CB -0.184 38.321 38.487 0.030 0.000 0.993 156 N HN 0.513 nan 8.380 nan 0.000 0.426 157 C N 0.596 119.921 119.300 0.042 0.000 2.466 157 C HA 0.069 4.527 4.460 -0.002 0.000 0.278 157 C C 2.727 177.811 174.990 0.157 0.000 1.288 157 C CA 0.114 59.172 59.018 0.068 0.000 1.722 157 C CB -1.096 26.663 27.740 0.033 0.000 2.017 157 C HN 0.467 nan 8.230 nan 0.000 0.488 158 L N 0.716 121.998 121.223 0.100 0.000 2.456 158 L HA -0.086 4.253 4.340 -0.002 0.000 0.224 158 L C 2.321 179.236 176.870 0.075 0.000 1.148 158 L CA 0.838 55.728 54.840 0.084 0.000 0.825 158 L CB -0.493 41.550 42.059 -0.027 0.000 0.937 158 L HN 0.324 nan 8.230 nan 0.000 0.450 159 K N 0.122 120.574 120.400 0.086 0.000 2.280 159 K HA -0.101 4.217 4.320 -0.002 0.000 0.202 159 K C 0.973 177.638 176.600 0.107 0.000 1.047 159 K CA 0.851 57.186 56.287 0.080 0.000 0.942 159 K CB -0.242 32.301 32.500 0.073 0.000 0.739 159 K HN 0.334 nan 8.250 nan 0.000 0.457 160 N N 0.574 119.381 118.700 0.178 0.000 2.235 160 N HA -0.000 4.738 4.740 -0.002 0.000 0.209 160 N C 1.191 176.833 175.510 0.220 0.000 1.122 160 N CA -0.026 53.169 53.050 0.241 0.000 0.845 160 N CB 0.140 38.819 38.487 0.320 0.000 1.004 160 N HN -0.004 nan 8.380 nan 0.000 0.499 161 L N 0.863 122.097 121.223 0.019 0.000 2.191 161 L HA -0.088 4.251 4.340 -0.002 0.000 0.212 161 L C 0.663 177.462 176.870 -0.118 0.000 1.103 161 L CA 1.691 56.337 54.840 -0.324 0.000 0.769 161 L CB -0.112 41.763 42.059 -0.307 0.000 0.908 161 L HN -0.001 nan 8.230 nan 0.000 0.438 162 D N -0.860 119.561 120.400 0.035 0.000 2.340 162 D HA 0.143 4.781 4.640 -0.002 0.000 0.220 162 D C 0.339 176.653 176.300 0.023 0.000 1.039 162 D CA 0.380 54.410 54.000 0.051 0.000 0.866 162 D CB 0.081 40.912 40.800 0.052 0.000 0.913 162 D HN 0.257 nan 8.370 nan 0.000 0.523 163 L N -0.951 120.322 121.223 0.083 0.000 2.334 163 L HA 0.294 4.633 4.340 -0.002 0.000 0.273 163 L C 0.922 177.911 176.870 0.199 0.000 1.013 163 L CA -1.101 53.833 54.840 0.157 0.000 0.816 163 L CB 1.733 43.920 42.059 0.213 0.000 1.278 163 L HN -0.065 nan 8.230 nan 0.000 0.431 164 W N 1.299 122.706 121.300 0.179 0.000 2.302 164 W HA -0.282 4.376 4.660 -0.002 0.000 0.320 164 W C 2.469 179.112 176.519 0.206 0.000 1.241 164 W CA 1.703 59.162 57.345 0.190 0.000 1.264 164 W CB -0.231 29.317 29.460 0.147 0.000 1.154 164 W HN 0.764 nan 8.180 nan 0.000 0.483 165 C N -1.340 118.231 119.300 0.452 0.000 2.511 165 C HA 0.121 4.580 4.460 -0.002 0.000 0.277 165 C C 1.294 176.450 174.990 0.277 0.000 1.451 165 C CA -1.347 57.863 59.018 0.319 0.000 1.735 165 C CB -2.730 25.149 27.740 0.231 0.000 1.704 165 C HN 0.171 nan 8.230 nan 0.000 0.571 166 F N 2.729 122.775 119.950 0.160 0.000 2.635 166 F HA 0.188 4.714 4.527 -0.002 0.000 0.379 166 F C 0.489 176.358 175.800 0.114 0.000 1.094 166 F CA 0.973 59.040 58.000 0.111 0.000 1.300 166 F CB 0.288 39.339 39.000 0.084 0.000 1.035 166 F HN 0.249 nan 8.300 nan 0.000 0.581 167 D N 6.403 126.371 120.400 -0.719 0.000 2.461 167 D HA 0.083 4.722 4.640 -0.002 0.000 0.240 167 D C 0.551 176.386 176.300 -0.775 0.000 1.094 167 D CA -0.186 53.536 54.000 -0.463 0.000 0.868 167 D CB 1.584 42.261 40.800 -0.205 0.000 1.062 167 D HN 0.513 nan 8.370 nan 0.000 0.530 168 V N 4.668 124.246 119.914 -0.559 0.000 2.626 168 V HA -0.160 3.959 4.120 -0.002 0.000 0.252 168 V C 1.476 177.351 176.094 -0.365 0.000 1.067 168 V CA 1.448 63.511 62.300 -0.395 0.000 1.081 168 V CB -0.543 31.222 31.823 -0.096 0.000 0.686 168 V HN 0.426 nan 8.190 nan 0.000 0.468 169 F N 0.588 120.425 119.950 -0.188 0.000 2.146 169 F HA -0.081 4.445 4.527 -0.001 0.000 0.298 169 F C 2.718 178.408 175.800 -0.183 0.000 1.096 169 F CA 1.754 59.632 58.000 -0.203 0.000 1.275 169 F CB -1.027 37.817 39.000 -0.261 0.000 1.008 169 F HN 0.105 nan 8.300 nan 0.000 0.480 170 S N 0.375 116.049 115.700 -0.044 0.000 2.368 170 S HA -0.172 4.297 4.470 -0.002 0.000 0.225 170 S C 2.032 176.573 174.600 -0.098 0.000 1.030 170 S CA 1.151 59.301 58.200 -0.084 0.000 0.999 170 S CB -0.656 62.472 63.200 -0.120 0.000 0.844 170 S HN 0.288 nan 8.310 nan 0.000 0.459 171 L N 2.780 123.906 121.223 -0.161 0.000 2.046 171 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 171 L C 1.962 178.811 176.870 -0.035 0.000 1.077 171 L CA 1.703 56.500 54.840 -0.072 0.000 0.747 171 L CB -0.808 41.261 42.059 0.018 0.000 0.896 171 L HN 0.317 nan 8.230 nan 0.000 0.432 172 N N -1.003 117.670 118.700 -0.045 0.000 2.104 172 N HA -0.294 4.445 4.740 -0.002 0.000 0.190 172 N C 1.938 177.434 175.510 -0.023 0.000 1.024 172 N CA 1.506 54.538 53.050 -0.030 0.000 0.853 172 N CB 0.017 38.481 38.487 -0.037 0.000 1.008 172 N HN 0.462 nan 8.380 nan 0.000 0.424 173 Q N 1.000 120.788 119.800 -0.020 0.000 2.050 173 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 173 Q C 1.890 177.883 176.000 -0.011 0.000 0.980 173 Q CA 2.089 57.880 55.803 -0.020 0.000 0.840 173 Q CB -0.634 28.089 28.738 -0.024 0.000 0.898 173 Q HN 0.418 nan 8.270 nan 0.000 0.424 174 A N 0.049 122.862 122.820 -0.012 0.000 1.933 174 A HA 0.003 4.322 4.320 -0.002 0.000 0.218 174 A C 2.034 179.628 177.584 0.017 0.000 1.175 174 A CA 1.713 53.749 52.037 -0.002 0.000 0.628 174 A CB -0.885 18.109 19.000 -0.011 0.000 0.814 174 A HN 0.484 nan 8.150 nan 0.000 0.444 175 A N -1.261 121.572 122.820 0.021 0.000 2.302 175 A HA 0.360 4.679 4.320 -0.002 0.000 0.219 175 A C 0.625 178.284 177.584 0.126 0.000 1.243 175 A CA 0.843 52.920 52.037 0.066 0.000 0.856 175 A CB -0.496 18.537 19.000 0.055 0.000 0.893 175 A HN 0.537 nan 8.150 nan 0.000 0.491 176 D N -0.683 119.757 120.400 0.066 0.000 2.699 176 D HA -0.209 4.429 4.640 -0.002 0.000 0.239 176 D C 0.034 176.281 176.300 -0.088 0.000 1.136 176 D CA 1.630 55.660 54.000 0.050 0.000 0.668 176 D CB -1.516 39.363 40.800 0.133 0.000 1.060 176 D HN 0.556 nan 8.370 nan 0.000 0.429 177 D N -1.207 119.109 120.400 -0.140 0.000 2.947 177 D HA -0.241 4.397 4.640 -0.002 0.000 0.224 177 D C -0.531 175.499 176.300 -0.450 0.000 1.132 177 D CA 1.199 55.038 54.000 -0.269 0.000 0.801 177 D CB -1.530 39.096 40.800 -0.289 0.000 1.097 177 D HN 0.775 nan 8.370 nan 0.000 0.431 178 H N -1.700 117.371 119.070 0.001 0.000 2.587 178 H HA 0.634 5.188 4.556 -0.002 0.000 0.245 178 H C 1.390 176.717 175.328 -0.002 0.000 1.238 178 H CA 0.251 56.302 56.048 0.006 0.000 0.963 178 H CB 0.703 30.478 29.762 0.021 0.000 1.904 178 H HN 0.169 nan 8.280 nan 0.000 0.584 179 A N 0.728 123.573 122.820 0.041 0.000 1.908 179 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 179 A C 2.071 179.670 177.584 0.024 0.000 1.181 179 A CA 1.479 53.530 52.037 0.023 0.000 0.627 179 A CB -0.289 18.704 19.000 -0.012 0.000 0.818 179 A HN 0.438 nan 8.150 nan 0.000 0.445 180 L N 0.825 122.048 121.223 -0.000 0.000 2.005 180 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 180 L C 2.693 179.590 176.870 0.045 0.000 1.072 180 L CA 2.604 57.429 54.840 -0.025 0.000 0.744 180 L CB -0.679 41.316 42.059 -0.106 0.000 0.895 180 L HN 0.594 nan 8.230 nan 0.000 0.433 181 R N -1.883 118.671 120.500 0.089 0.000 2.115 181 R HA -0.108 4.231 4.340 -0.002 0.000 0.230 181 R C 1.767 178.176 176.300 0.182 0.000 1.111 181 R CA 1.775 57.957 56.100 0.137 0.000 0.976 181 R CB -1.394 28.979 30.300 0.121 0.000 0.870 181 R HN 0.306 nan 8.270 nan 0.000 0.445 182 T N 1.751 116.386 114.554 0.135 0.000 2.701 182 T HA -0.010 4.339 4.350 -0.002 0.000 0.263 182 T C 1.970 176.719 174.700 0.080 0.000 1.040 182 T CA 1.520 63.678 62.100 0.096 0.000 1.147 182 T CB -0.137 68.700 68.868 -0.051 0.000 0.865 182 T HN 0.155 nan 8.240 nan 0.000 0.426 183 I N 0.751 121.343 120.570 0.037 0.000 2.252 183 I HA -0.135 4.034 4.170 -0.002 0.000 0.245 183 I C 2.449 178.585 176.117 0.032 0.000 1.102 183 I CA 0.824 62.118 61.300 -0.010 0.000 1.385 183 I CB -0.302 37.673 38.000 -0.041 0.000 1.064 183 I HN 0.080 nan 8.210 nan 0.000 0.414 184 V N 0.380 120.346 119.914 0.087 0.000 2.295 184 V HA -0.312 3.807 4.120 -0.002 0.000 0.246 184 V C 2.247 178.433 176.094 0.153 0.000 1.049 184 V CA 1.952 64.320 62.300 0.113 0.000 1.024 184 V CB -0.706 31.205 31.823 0.146 0.000 0.648 184 V HN 0.338 nan 8.190 nan 0.000 0.447 185 F N 1.136 121.149 119.950 0.105 0.000 2.134 185 F HA -0.202 4.324 4.527 -0.002 0.000 0.299 185 F C 2.492 178.359 175.800 0.112 0.000 1.097 185 F CA 2.175 60.250 58.000 0.125 0.000 1.264 185 F CB -0.033 39.065 39.000 0.164 0.000 1.001 185 F HN 0.176 nan 8.300 nan 0.000 0.479 186 E N 0.567 120.973 120.200 0.344 0.000 2.077 186 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 186 E C 2.088 178.694 176.600 0.009 0.000 0.989 186 E CA 1.678 58.199 56.400 0.201 0.000 0.800 186 E CB -0.512 29.250 29.700 0.102 0.000 0.746 186 E HN 0.512 nan 8.360 nan 0.000 0.452 187 L N -0.109 121.089 121.223 -0.043 0.000 2.093 187 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 187 L C 2.480 179.377 176.870 0.045 0.000 1.085 187 L CA 0.782 55.574 54.840 -0.081 0.000 0.755 187 L CB -0.388 41.619 42.059 -0.086 0.000 0.904 187 L HN 0.212 nan 8.230 nan 0.000 0.435 188 L N -0.887 120.346 121.223 0.015 0.000 2.141 188 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 188 L C 2.566 179.406 176.870 -0.050 0.000 1.094 188 L CA 1.218 56.060 54.840 0.003 0.000 0.763 188 L CB -0.811 41.204 42.059 -0.074 0.000 0.908 188 L HN 0.261 nan 8.230 nan 0.000 0.437 189 T N -0.753 113.731 114.554 -0.117 0.000 2.737 189 T HA -0.126 4.223 4.350 -0.002 0.000 0.265 189 T C 2.058 176.734 174.700 -0.040 0.000 1.038 189 T CA 1.050 63.098 62.100 -0.087 0.000 1.144 189 T CB -0.093 68.764 68.868 -0.019 0.000 0.866 189 T HN 0.262 nan 8.240 nan 0.000 0.434 190 R N 0.193 120.649 120.500 -0.073 0.000 2.115 190 R HA -0.025 4.313 4.340 -0.002 0.000 0.230 190 R C 1.868 178.060 176.300 -0.180 0.000 1.111 190 R CA 0.939 56.951 56.100 -0.147 0.000 0.976 190 R CB -0.169 29.979 30.300 -0.253 0.000 0.870 190 R HN 0.478 nan 8.270 nan 0.000 0.445 191 H N -0.285 118.790 119.070 0.009 0.000 2.526 191 H HA 0.097 4.651 4.556 -0.002 0.000 0.274 191 H C 0.228 175.563 175.328 0.011 0.000 0.999 191 H CA 0.004 56.066 56.048 0.024 0.000 1.157 191 H CB -0.162 29.625 29.762 0.042 0.000 1.407 191 H HN 0.329 nan 8.280 nan 0.000 0.568 192 N N 0.538 119.283 118.700 0.074 0.000 2.747 192 N HA -0.187 4.552 4.740 -0.002 0.000 0.249 192 N C 0.598 176.120 175.510 0.021 0.000 1.107 192 N CA -0.027 53.038 53.050 0.025 0.000 0.707 192 N CB -0.835 37.657 38.487 0.008 0.000 1.054 192 N HN 0.291 nan 8.380 nan 0.000 0.555 193 L N -0.187 121.080 121.223 0.074 0.000 2.307 193 L HA 0.056 4.395 4.340 -0.002 0.000 0.211 193 L C 2.239 179.194 176.870 0.142 0.000 1.099 193 L CA 0.491 55.421 54.840 0.149 0.000 0.816 193 L CB -0.098 42.105 42.059 0.241 0.000 0.952 193 L HN 0.284 nan 8.230 nan 0.000 0.455 194 I N -0.102 120.486 120.570 0.030 0.000 2.179 194 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 194 I C 2.785 178.901 176.117 -0.002 0.000 1.088 194 I CA 1.726 63.020 61.300 -0.011 0.000 1.357 194 I CB -0.212 37.712 38.000 -0.127 0.000 1.051 194 I HN 0.325 nan 8.210 nan 0.000 0.409 195 S N 0.839 116.522 115.700 -0.029 0.000 2.371 195 S HA -0.208 4.261 4.470 -0.002 0.000 0.224 195 S C 2.092 176.643 174.600 -0.083 0.000 1.029 195 S CA 0.894 59.067 58.200 -0.044 0.000 0.978 195 S CB -0.422 62.751 63.200 -0.045 0.000 0.833 195 S HN 0.268 nan 8.310 nan 0.000 0.466 196 R N 1.348 121.758 120.500 -0.150 0.000 2.091 196 R HA 0.043 4.382 4.340 -0.002 0.000 0.238 196 R C 0.967 176.999 176.300 -0.447 0.000 1.136 196 R CA 1.688 57.571 56.100 -0.362 0.000 0.959 196 R CB -1.012 28.956 30.300 -0.553 0.000 0.856 196 R HN 0.512 nan 8.270 nan 0.000 0.437 197 F N 1.032 120.986 119.950 0.006 0.000 2.641 197 F HA 0.368 4.894 4.527 -0.002 0.000 0.302 197 F C 0.088 175.897 175.800 0.016 0.000 1.098 197 F CA -0.327 57.687 58.000 0.022 0.000 1.318 197 F CB 0.132 39.163 39.000 0.051 0.000 1.035 197 F HN -0.066 nan 8.300 nan 0.000 0.551 198 K N 0.939 121.398 120.400 0.097 0.000 3.156 198 K HA -0.226 4.092 4.320 -0.002 0.000 0.266 198 K C -0.179 176.445 176.600 0.040 0.000 0.966 198 K CA 0.309 56.622 56.287 0.042 0.000 0.719 198 K CB -1.900 30.617 32.500 0.027 0.000 1.333 198 K HN 0.357 nan 8.250 nan 0.000 0.468 199 I N 1.912 122.513 120.570 0.053 0.000 2.505 199 I HA 0.032 4.201 4.170 -0.002 0.000 0.287 199 I C -1.729 174.358 176.117 -0.049 0.000 1.104 199 I CA -1.916 59.391 61.300 0.012 0.000 1.387 199 I CB 0.168 38.170 38.000 0.003 0.000 1.404 199 I HN -0.086 nan 8.210 nan 0.000 0.528 200 P HA 0.062 nan 4.420 nan 0.000 0.267 200 P C 0.670 177.909 177.300 -0.102 0.000 1.209 200 P CA -0.015 62.940 63.100 -0.242 0.000 0.763 200 P CB 0.684 31.959 31.700 -0.708 0.000 0.816 201 T N 1.796 116.330 114.554 -0.033 0.000 2.720 201 T HA -0.147 4.202 4.350 -0.002 0.000 0.268 201 T C 1.686 176.473 174.700 0.145 0.000 1.037 201 T CA 1.368 63.536 62.100 0.112 0.000 1.144 201 T CB -0.403 68.549 68.868 0.140 0.000 0.864 201 T HN 0.220 nan 8.240 nan 0.000 0.444 202 V N 0.886 120.837 119.914 0.061 0.000 2.427 202 V HA -0.098 4.020 4.120 -0.002 0.000 0.248 202 V C 2.035 178.303 176.094 0.291 0.000 1.051 202 V CA 1.557 63.934 62.300 0.128 0.000 1.048 202 V CB -0.717 31.159 31.823 0.087 0.000 0.666 202 V HN 0.372 nan 8.190 nan 0.000 0.456 203 F N -0.394 119.588 119.950 0.052 0.000 2.186 203 F HA -0.066 4.459 4.527 -0.002 0.000 0.299 203 F C 2.145 177.997 175.800 0.088 0.000 1.090 203 F CA 1.569 59.596 58.000 0.045 0.000 1.307 203 F CB -1.318 37.676 39.000 -0.010 0.000 1.019 203 F HN 0.246 nan 8.300 nan 0.000 0.489 204 L N -0.053 121.342 121.223 0.288 0.000 2.056 204 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 204 L C 2.202 179.271 176.870 0.331 0.000 1.078 204 L CA 1.676 56.676 54.840 0.266 0.000 0.749 204 L CB -0.723 41.454 42.059 0.196 0.000 0.901 204 L HN 0.052 nan 8.230 nan 0.000 0.433 205 M N -1.612 118.161 119.600 0.288 0.000 2.117 205 M HA -0.189 4.290 4.480 -0.002 0.000 0.262 205 M C 2.497 178.888 176.300 0.151 0.000 1.065 205 M CA 1.849 57.266 55.300 0.195 0.000 1.114 205 M CB -0.456 32.204 32.600 0.099 0.000 1.361 205 M HN 0.423 nan 8.290 nan 0.000 0.408 206 S N 0.277 116.080 115.700 0.172 0.000 2.368 206 S HA -0.167 4.302 4.470 -0.002 0.000 0.225 206 S C 1.767 176.438 174.600 0.120 0.000 1.030 206 S CA 1.198 59.473 58.200 0.126 0.000 0.999 206 S CB -0.357 62.919 63.200 0.126 0.000 0.844 206 S HN 0.476 nan 8.310 nan 0.000 0.459 207 F N 2.065 122.040 119.950 0.042 0.000 2.102 207 F HA 0.010 4.536 4.527 -0.002 0.000 0.298 207 F C 1.814 177.639 175.800 0.041 0.000 1.105 207 F CA 1.564 59.571 58.000 0.012 0.000 1.239 207 F CB -0.450 38.542 39.000 -0.013 0.000 0.991 207 F HN 0.199 nan 8.300 nan 0.000 0.474 208 L N 0.026 121.253 121.223 0.006 0.000 2.141 208 L HA -0.185 4.153 4.340 -0.002 0.000 0.209 208 L C 2.127 178.957 176.870 -0.066 0.000 1.094 208 L CA 1.741 56.545 54.840 -0.060 0.000 0.763 208 L CB -0.841 41.307 42.059 0.149 0.000 0.908 208 L HN 0.212 nan 8.230 nan 0.000 0.437 209 D N 0.127 120.516 120.400 -0.017 0.000 2.097 209 D HA -0.190 4.449 4.640 -0.002 0.000 0.195 209 D C 2.184 178.480 176.300 -0.007 0.000 0.989 209 D CA 1.349 55.353 54.000 0.007 0.000 0.827 209 D CB 0.158 40.966 40.800 0.014 0.000 0.966 209 D HN 0.239 nan 8.370 nan 0.000 0.456 210 A N -0.174 122.606 122.820 -0.066 0.000 1.930 210 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 210 A C 2.125 179.693 177.584 -0.026 0.000 1.175 210 A CA 1.044 53.053 52.037 -0.047 0.000 0.627 210 A CB -0.819 18.138 19.000 -0.073 0.000 0.815 210 A HN 0.385 nan 8.150 nan 0.000 0.443 211 L N 0.081 121.165 121.223 -0.232 0.000 2.017 211 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 211 L C 2.281 179.316 176.870 0.275 0.000 1.073 211 L CA 2.328 57.101 54.840 -0.111 0.000 0.745 211 L CB -0.596 41.200 42.059 -0.439 0.000 0.894 211 L HN 0.504 nan 8.230 nan 0.000 0.432 212 E N -1.313 118.980 120.200 0.155 0.000 2.085 212 E HA -0.230 4.118 4.350 -0.002 0.000 0.194 212 E C 1.954 178.670 176.600 0.192 0.000 0.994 212 E CA 1.828 58.344 56.400 0.193 0.000 0.801 212 E CB -0.185 29.598 29.700 0.138 0.000 0.743 212 E HN 0.546 nan 8.360 nan 0.000 0.453 213 T N -0.058 114.579 114.554 0.139 0.000 2.720 213 T HA -0.148 4.200 4.350 -0.002 0.000 0.268 213 T C 1.828 176.562 174.700 0.058 0.000 1.037 213 T CA 1.310 63.464 62.100 0.090 0.000 1.144 213 T CB -0.489 68.419 68.868 0.067 0.000 0.864 213 T HN 0.373 nan 8.240 nan 0.000 0.444 214 G N -0.651 108.199 108.800 0.083 0.000 2.422 214 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.218 214 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.218 214 G C 1.236 175.942 174.900 -0.323 0.000 1.140 214 G CA 0.213 45.164 45.100 -0.249 0.000 0.775 214 G HN 0.487 nan 8.290 nan 0.000 0.545 215 Y N 0.960 121.224 120.300 -0.060 0.000 2.274 215 Y HA -0.023 4.525 4.550 -0.002 0.000 0.290 215 Y C 2.871 178.780 175.900 0.014 0.000 1.145 215 Y CA 1.047 59.148 58.100 0.002 0.000 1.203 215 Y CB 0.037 38.532 38.460 0.059 0.000 0.984 215 Y HN 0.242 nan 8.280 nan 0.000 0.533 216 G N -0.981 107.899 108.800 0.134 0.000 2.985 216 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.209 216 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.209 216 G C 1.518 176.418 174.900 0.000 0.000 1.165 216 G CA 0.079 45.224 45.100 0.074 0.000 0.776 216 G HN 0.276 nan 8.290 nan 0.000 0.541 217 K N -0.272 120.082 120.400 -0.077 0.000 2.044 217 K HA -0.160 4.159 4.320 -0.002 0.000 0.210 217 K C 1.175 177.563 176.600 -0.354 0.000 1.049 217 K CA 1.340 57.469 56.287 -0.264 0.000 0.927 217 K CB -0.227 32.027 32.500 -0.410 0.000 0.713 217 K HN 0.457 nan 8.250 nan 0.000 0.443 218 Y N -0.032 120.282 120.300 0.024 0.000 2.485 218 Y HA 0.185 4.734 4.550 -0.002 0.000 0.260 218 Y C -0.283 175.643 175.900 0.044 0.000 1.173 218 Y CA -0.443 57.679 58.100 0.037 0.000 1.252 218 Y CB 0.718 39.210 38.460 0.054 0.000 1.123 218 Y HN -0.046 nan 8.280 nan 0.000 0.524 219 K N 0.952 121.431 120.400 0.132 0.000 3.257 219 K HA -0.263 4.056 4.320 -0.002 0.000 0.270 219 K C -1.146 175.519 176.600 0.108 0.000 0.984 219 K CA 0.513 56.856 56.287 0.093 0.000 0.739 219 K CB -1.991 30.544 32.500 0.057 0.000 1.351 219 K HN 0.518 nan 8.250 nan 0.000 0.463 220 N N 0.441 119.226 118.700 0.141 0.000 2.520 220 N HA 0.106 4.845 4.740 -0.002 0.000 0.273 220 N C -1.615 173.950 175.510 0.092 0.000 1.155 220 N CA -1.773 51.357 53.050 0.133 0.000 0.967 220 N CB 0.894 39.492 38.487 0.185 0.000 1.092 220 N HN -0.066 nan 8.380 nan 0.000 0.457 221 P HA -0.155 nan 4.420 nan 0.000 0.218 221 P C 0.201 177.546 177.300 0.075 0.000 1.149 221 P CA 1.223 64.343 63.100 0.033 0.000 0.817 221 P CB 0.157 31.854 31.700 -0.005 0.000 0.785 222 Y N -1.724 118.533 120.300 -0.072 0.000 2.569 222 Y HA 0.186 4.735 4.550 -0.002 0.000 0.278 222 Y C 0.830 176.606 175.900 -0.206 0.000 1.130 222 Y CA 0.369 58.393 58.100 -0.127 0.000 1.280 222 Y CB -0.243 37.978 38.460 -0.398 0.000 1.379 222 Y HN -0.166 nan 8.280 nan 0.000 0.508 223 H N 2.150 121.257 119.070 0.062 0.000 2.970 223 H HA 0.186 4.741 4.556 -0.002 0.000 0.226 223 H C -0.836 174.564 175.328 0.120 0.000 1.909 223 H CA -0.119 55.892 56.048 -0.061 0.000 1.388 223 H CB -0.910 28.586 29.762 -0.443 0.000 1.773 223 H HN 0.391 nan 8.280 nan 0.000 0.559 224 N N -1.114 117.704 118.700 0.197 0.000 2.966 224 N HA 0.068 4.807 4.740 -0.002 0.000 0.314 224 N C 0.992 176.525 175.510 0.038 0.000 1.397 224 N CA -0.972 52.208 53.050 0.215 0.000 0.776 224 N CB 0.626 39.188 38.487 0.125 0.000 1.576 224 N HN 0.167 nan 8.380 nan 0.000 0.592 225 Q N -0.327 119.424 119.800 -0.080 0.000 2.226 225 Q HA 0.067 4.406 4.340 -0.002 0.000 0.204 225 Q C 1.206 177.060 176.000 -0.244 0.000 0.975 225 Q CA 1.558 57.130 55.803 -0.385 0.000 0.866 225 Q CB -0.663 27.962 28.738 -0.189 0.000 0.915 225 Q HN 0.732 nan 8.270 nan 0.000 0.440 226 I N 0.322 120.847 120.570 -0.075 0.000 2.226 226 I HA -0.256 3.912 4.170 -0.002 0.000 0.245 226 I C 2.478 178.629 176.117 0.058 0.000 1.100 226 I CA 1.628 62.918 61.300 -0.016 0.000 1.374 226 I CB -0.505 37.491 38.000 -0.007 0.000 1.057 226 I HN 0.331 nan 8.210 nan 0.000 0.413 227 H N 1.505 120.555 119.070 -0.034 0.000 2.353 227 H HA -0.113 4.442 4.556 -0.002 0.000 0.300 227 H C 2.172 177.363 175.328 -0.228 0.000 1.090 227 H CA 1.722 57.573 56.048 -0.329 0.000 1.327 227 H CB -0.046 29.399 29.762 -0.528 0.000 1.383 227 H HN 0.272 nan 8.280 nan 0.000 0.508 228 A N 0.968 123.572 122.820 -0.360 0.000 1.902 228 A HA -0.081 4.237 4.320 -0.002 0.000 0.217 228 A C 2.655 180.087 177.584 -0.253 0.000 1.181 228 A CA 1.865 53.686 52.037 -0.359 0.000 0.623 228 A CB -1.424 17.168 19.000 -0.680 0.000 0.818 228 A HN 0.641 nan 8.150 nan 0.000 0.443 229 A N -0.055 122.635 122.820 -0.218 0.000 1.902 229 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 229 A C 1.877 179.413 177.584 -0.079 0.000 1.181 229 A CA 2.230 54.199 52.037 -0.113 0.000 0.623 229 A CB -0.688 18.273 19.000 -0.066 0.000 0.818 229 A HN 0.545 nan 8.150 nan 0.000 0.443 230 D N -0.278 120.059 120.400 -0.105 0.000 2.097 230 D HA -0.128 4.511 4.640 -0.002 0.000 0.195 230 D C 1.816 178.034 176.300 -0.137 0.000 0.989 230 D CA 1.738 55.694 54.000 -0.075 0.000 0.827 230 D CB -0.234 40.484 40.800 -0.137 0.000 0.966 230 D HN 0.149 nan 8.370 nan 0.000 0.456 231 V N 0.095 119.848 119.914 -0.268 0.000 2.427 231 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 231 V C 2.536 178.538 176.094 -0.152 0.000 1.051 231 V CA 2.025 64.173 62.300 -0.253 0.000 1.048 231 V CB -0.779 30.811 31.823 -0.389 0.000 0.666 231 V HN 0.293 nan 8.190 nan 0.000 0.456 232 T N -0.816 113.669 114.554 -0.116 0.000 2.737 232 T HA -0.230 4.119 4.350 -0.002 0.000 0.265 232 T C 1.954 176.627 174.700 -0.045 0.000 1.038 232 T CA 1.497 63.559 62.100 -0.064 0.000 1.144 232 T CB -0.278 68.560 68.868 -0.049 0.000 0.866 232 T HN 0.396 nan 8.240 nan 0.000 0.434 233 Q N 0.730 120.487 119.800 -0.072 0.000 2.124 233 Q HA -0.130 4.208 4.340 -0.002 0.000 0.202 233 Q C 2.190 178.174 176.000 -0.026 0.000 0.977 233 Q CA 1.589 57.332 55.803 -0.100 0.000 0.850 233 Q CB -0.519 28.090 28.738 -0.215 0.000 0.901 233 Q HN 0.468 nan 8.270 nan 0.000 0.429 234 T N 1.116 115.655 114.554 -0.025 0.000 2.737 234 T HA -0.108 4.241 4.350 -0.002 0.000 0.265 234 T C 1.973 176.667 174.700 -0.010 0.000 1.038 234 T CA 1.832 63.921 62.100 -0.018 0.000 1.144 234 T CB -0.455 68.406 68.868 -0.011 0.000 0.866 234 T HN 0.394 nan 8.240 nan 0.000 0.434 235 V N 0.622 120.520 119.914 -0.027 0.000 2.343 235 V HA -0.105 4.013 4.120 -0.002 0.000 0.247 235 V C 1.502 177.626 176.094 0.049 0.000 1.051 235 V CA 1.559 63.847 62.300 -0.020 0.000 1.036 235 V CB -1.338 30.449 31.823 -0.061 0.000 0.654 235 V HN 0.604 nan 8.190 nan 0.000 0.451 239 L N 0.767 121.912 121.223 -0.131 0.000 2.042 239 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 239 L C 2.083 178.729 176.870 -0.373 0.000 1.076 239 L CA 1.547 56.249 54.840 -0.229 0.000 0.749 239 L CB -0.667 41.322 42.059 -0.118 0.000 0.893 239 L HN 0.294 nan 8.230 nan 0.000 0.432 240 L N -0.576 120.420 121.223 -0.378 0.000 2.027 240 L HA -0.132 4.207 4.340 -0.002 0.000 0.206 240 L C 2.695 179.406 176.870 -0.266 0.000 1.074 240 L CA 1.672 56.317 54.840 -0.326 0.000 0.745 240 L CB -0.541 41.298 42.059 -0.366 0.000 0.898 240 L HN 0.101 nan 8.230 nan 0.000 0.433 241 R N -1.296 119.027 120.500 -0.296 0.000 2.193 241 R HA -0.021 4.318 4.340 -0.002 0.000 0.213 241 R C 1.857 178.013 176.300 -0.240 0.000 1.055 241 R CA 1.449 57.449 56.100 -0.167 0.000 0.995 241 R CB -0.405 29.884 30.300 -0.017 0.000 0.893 241 R HN 0.530 nan 8.270 nan 0.000 0.459 242 T N -3.903 110.328 114.554 -0.539 0.000 3.037 242 T HA 0.178 4.527 4.350 -0.002 0.000 0.251 242 T C 1.453 175.976 174.700 -0.296 0.000 1.079 242 T CA 0.601 62.377 62.100 -0.539 0.000 1.067 242 T CB 0.754 68.997 68.868 -1.042 0.000 0.948 242 T HN 0.329 nan 8.240 nan 0.000 0.496 243 G N 1.406 110.057 108.800 -0.247 0.000 2.179 243 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.260 243 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.260 243 G C 0.825 175.655 174.900 -0.117 0.000 0.977 243 G CA 0.466 45.513 45.100 -0.089 0.000 0.641 243 G HN 0.486 nan 8.290 nan 0.000 0.533 244 M N -0.190 119.274 119.600 -0.227 0.000 2.460 244 M HA 0.019 4.498 4.480 -0.002 0.000 0.263 244 M C 2.549 178.767 176.300 -0.137 0.000 1.071 244 M CA 1.489 56.706 55.300 -0.138 0.000 1.096 244 M CB -0.122 32.421 32.600 -0.094 0.000 1.408 244 M HN 0.272 nan 8.290 nan 0.000 0.463 245 V N 0.275 120.037 119.914 -0.253 0.000 2.469 245 V HA -0.289 3.829 4.120 -0.002 0.000 0.251 245 V C 2.081 178.009 176.094 -0.278 0.000 1.064 245 V CA 1.894 64.016 62.300 -0.296 0.000 1.066 245 V CB -0.701 30.892 31.823 -0.383 0.000 0.667 245 V HN 0.475 nan 8.190 nan 0.000 0.461 246 H N -1.752 117.292 119.070 -0.043 0.000 2.555 246 H HA 0.039 4.594 4.556 -0.002 0.000 0.269 246 H C 2.112 177.425 175.328 -0.025 0.000 0.988 246 H CA 1.252 57.283 56.048 -0.028 0.000 1.178 246 H CB -0.421 29.324 29.762 -0.027 0.000 1.373 246 H HN 0.526 nan 8.280 nan 0.000 0.588 247 C N 0.656 119.983 119.300 0.046 0.000 2.618 247 C HA 0.160 4.619 4.460 -0.002 0.000 0.264 247 C C 0.899 175.891 174.990 0.004 0.000 1.334 247 C CA -0.412 58.620 59.018 0.023 0.000 1.731 247 C CB -0.831 26.914 27.740 0.009 0.000 1.852 247 C HN 0.099 nan 8.230 nan 0.000 0.566 248 L N 1.814 123.030 121.223 -0.011 0.000 2.295 248 L HA 0.353 4.691 4.340 -0.002 0.000 0.285 248 L C 0.883 177.751 176.870 -0.004 0.000 1.035 248 L CA 0.426 55.254 54.840 -0.020 0.000 0.806 248 L CB 1.074 43.104 42.059 -0.048 0.000 1.214 248 L HN 0.211 nan 8.230 nan 0.000 0.426 249 S N 1.430 117.132 115.700 0.003 0.000 2.596 249 S HA 0.127 4.595 4.470 -0.002 0.000 0.260 249 S C 0.955 175.581 174.600 0.043 0.000 1.336 249 S CA -0.331 57.883 58.200 0.023 0.000 0.993 249 S CB 0.467 63.681 63.200 0.025 0.000 0.923 249 S HN 0.674 nan 8.310 nan 0.000 0.567 250 E N -0.177 120.075 120.200 0.086 0.000 2.077 250 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 250 E C 1.727 178.492 176.600 0.276 0.000 0.989 250 E CA 1.106 57.607 56.400 0.169 0.000 0.800 250 E CB -0.267 29.508 29.700 0.125 0.000 0.746 250 E HN 0.665 nan 8.360 nan 0.000 0.452 251 I N 1.388 122.099 120.570 0.236 0.000 2.439 251 I HA -0.198 3.971 4.170 -0.002 0.000 0.251 251 I C 1.790 177.864 176.117 -0.071 0.000 1.139 251 I CA 1.355 62.665 61.300 0.016 0.000 1.438 251 I CB 0.080 38.063 38.000 -0.028 0.000 1.085 251 I HN 0.022 nan 8.210 nan 0.000 0.427 252 E N -0.341 119.843 120.200 -0.027 0.000 2.072 252 E HA -0.233 4.116 4.350 -0.002 0.000 0.191 252 E C 2.030 178.604 176.600 -0.043 0.000 0.985 252 E CA 1.232 57.605 56.400 -0.045 0.000 0.801 252 E CB -0.228 29.452 29.700 -0.034 0.000 0.750 252 E HN 0.349 nan 8.360 nan 0.000 0.452 253 L N 0.818 122.021 121.223 -0.033 0.000 2.056 253 L HA -0.123 4.215 4.340 -0.002 0.000 0.207 253 L C 2.127 178.979 176.870 -0.030 0.000 1.078 253 L CA 1.260 56.062 54.840 -0.063 0.000 0.749 253 L CB -0.477 41.515 42.059 -0.111 0.000 0.901 253 L HN 0.151 nan 8.230 nan 0.000 0.433 254 L N -0.059 121.164 121.223 0.001 0.000 2.042 254 L HA -0.130 4.208 4.340 -0.002 0.000 0.210 254 L C 2.491 179.364 176.870 0.005 0.000 1.076 254 L CA 2.162 57.003 54.840 0.000 0.000 0.749 254 L CB -1.131 40.847 42.059 -0.136 0.000 0.893 254 L HN 0.287 nan 8.230 nan 0.000 0.432 255 A N -0.593 122.189 122.820 -0.062 0.000 1.902 255 A HA -0.212 4.106 4.320 -0.002 0.000 0.217 255 A C 2.409 180.041 177.584 0.080 0.000 1.181 255 A CA 2.100 54.124 52.037 -0.022 0.000 0.623 255 A CB -0.883 18.065 19.000 -0.087 0.000 0.818 255 A HN 0.559 nan 8.150 nan 0.000 0.443 256 I N -0.813 119.776 120.570 0.032 0.000 2.500 256 I HA -0.115 4.054 4.170 -0.002 0.000 0.252 256 I C 2.083 178.230 176.117 0.050 0.000 1.142 256 I CA 0.855 62.170 61.300 0.025 0.000 1.451 256 I CB -0.035 37.952 38.000 -0.022 0.000 1.093 256 I HN 0.325 nan 8.210 nan 0.000 0.430 257 I N 0.081 120.694 120.570 0.071 0.000 2.226 257 I HA -0.316 3.852 4.170 -0.002 0.000 0.245 257 I C 2.337 178.545 176.117 0.152 0.000 1.100 257 I CA 1.446 62.801 61.300 0.091 0.000 1.374 257 I CB -0.421 37.637 38.000 0.096 0.000 1.057 257 I HN 0.231 nan 8.210 nan 0.000 0.413 258 F N 1.757 121.745 119.950 0.063 0.000 2.102 258 F HA -0.231 4.294 4.527 -0.002 0.000 0.298 258 F C 2.493 178.361 175.800 0.113 0.000 1.105 258 F CA 1.465 59.529 58.000 0.107 0.000 1.239 258 F CB -0.370 38.715 39.000 0.143 0.000 0.991 258 F HN 0.002 nan 8.300 nan 0.000 0.474 259 A N 0.491 123.410 122.820 0.164 0.000 1.883 259 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 259 A C 2.438 180.053 177.584 0.052 0.000 1.186 259 A CA 2.071 54.160 52.037 0.086 0.000 0.624 259 A CB -1.655 17.409 19.000 0.106 0.000 0.822 259 A HN 0.521 nan 8.150 nan 0.000 0.444 260 A N -0.174 122.660 122.820 0.024 0.000 1.883 260 A HA 0.087 4.405 4.320 -0.002 0.000 0.217 260 A C 2.528 180.183 177.584 0.117 0.000 1.186 260 A CA 2.417 54.457 52.037 0.005 0.000 0.624 260 A CB -1.104 17.864 19.000 -0.053 0.000 0.822 260 A HN 1.158 nan 8.150 nan 0.000 0.444 261 A N 0.224 123.061 122.820 0.029 0.000 1.933 261 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 261 A C 2.034 179.663 177.584 0.074 0.000 1.175 261 A CA 1.610 53.653 52.037 0.011 0.000 0.628 261 A CB -0.697 18.298 19.000 -0.008 0.000 0.814 261 A HN 1.120 nan 8.150 nan 0.000 0.444 262 I N -3.236 117.310 120.570 -0.040 0.000 3.883 262 I HA 0.062 4.231 4.170 -0.002 0.000 0.326 262 I C 1.881 178.044 176.117 0.076 0.000 1.283 262 I CA 0.745 62.023 61.300 -0.037 0.000 1.161 262 I CB -0.440 37.333 38.000 -0.379 0.000 1.012 262 I HN 0.469 nan 8.210 nan 0.000 0.421 263 H N 0.090 119.207 119.070 0.079 0.000 2.521 263 H HA -0.037 4.518 4.556 -0.002 0.000 0.286 263 H C 0.059 175.345 175.328 -0.069 0.000 1.034 263 H CA 1.154 57.242 56.048 0.068 0.000 1.278 263 H CB -0.191 29.618 29.762 0.078 0.000 1.386 263 H HN 0.386 nan 8.280 nan 0.000 0.567 264 D N 0.025 120.007 120.400 -0.697 0.000 2.623 264 D HA 0.031 4.670 4.640 -0.002 0.000 0.252 264 D C -0.532 175.291 176.300 -0.796 0.000 1.294 264 D CA -0.508 52.953 54.000 -0.898 0.000 0.824 264 D CB -0.509 40.153 40.800 -0.231 0.000 1.070 264 D HN 0.346 nan 8.370 nan 0.000 0.487 265 Y N 2.304 122.094 120.300 -0.851 0.000 2.721 265 Y HA -0.063 4.486 4.550 -0.002 0.000 0.329 265 Y C 0.861 176.656 175.900 -0.175 0.000 1.211 265 Y CA 0.610 58.175 58.100 -0.892 0.000 1.512 265 Y CB 0.251 38.430 38.460 -0.468 0.000 1.249 265 Y HN 0.087 nan 8.280 nan 0.000 0.549 266 E N 2.547 122.341 120.200 -0.677 0.000 2.476 266 E HA -0.378 3.971 4.350 -0.002 0.000 0.251 266 E C -0.594 176.130 176.600 0.207 0.000 1.130 266 E CA 0.318 56.594 56.400 -0.206 0.000 0.736 266 E CB -1.439 28.147 29.700 -0.190 0.000 1.298 266 E HN 0.637 nan 8.360 nan 0.000 0.400 267 H N 0.755 119.895 119.070 0.118 0.000 2.848 267 H HA 0.046 4.600 4.556 -0.002 0.000 0.341 267 H C 1.530 176.887 175.328 0.049 0.000 1.060 267 H CA 1.630 57.775 56.048 0.162 0.000 1.444 267 H CB 1.000 30.815 29.762 0.089 0.000 1.446 267 H HN 0.251 nan 8.280 nan 0.000 0.583 268 T N 0.507 115.022 114.554 -0.066 0.000 3.113 268 T HA 0.106 4.454 4.350 -0.002 0.000 0.256 268 T C 1.420 176.080 174.700 -0.067 0.000 1.131 268 T CA 0.393 62.236 62.100 -0.429 0.000 1.074 268 T CB 0.033 68.611 68.868 -0.483 0.000 0.944 268 T HN 0.807 nan 8.240 nan 0.000 0.516 269 G N 1.580 110.576 108.800 0.327 0.000 2.143 269 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.248 269 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.248 269 G C 0.175 175.129 174.900 0.090 0.000 0.991 269 G CA 0.442 45.665 45.100 0.206 0.000 0.689 269 G HN 1.234 nan 8.290 nan 0.000 0.522 270 T N -2.224 112.369 114.554 0.065 0.000 2.906 270 T HA 0.772 5.121 4.350 -0.002 0.000 0.295 270 T C 0.227 174.999 174.700 0.119 0.000 1.075 270 T CA 0.322 62.376 62.100 -0.078 0.000 1.005 270 T CB 2.090 70.662 68.868 -0.493 0.000 1.136 270 T HN 1.183 nan 8.240 nan 0.000 0.498 271 T N 0.447 115.080 114.554 0.132 0.000 2.849 271 T HA 0.294 4.643 4.350 -0.002 0.000 0.284 271 T C 1.193 176.033 174.700 0.233 0.000 1.004 271 T CA -0.685 61.516 62.100 0.168 0.000 1.021 271 T CB 0.326 69.255 68.868 0.102 0.000 1.013 271 T HN 0.521 nan 8.240 nan 0.000 0.527 272 N N 1.075 119.865 118.700 0.149 0.000 2.094 272 N HA -0.158 4.581 4.740 -0.002 0.000 0.191 272 N C 2.265 177.866 175.510 0.151 0.000 1.023 272 N CA 1.777 54.902 53.050 0.125 0.000 0.857 272 N CB -0.788 37.727 38.487 0.048 0.000 1.013 272 N HN 0.853 nan 8.380 nan 0.000 0.426 273 S N 0.027 115.800 115.700 0.121 0.000 2.382 273 S HA -0.129 4.340 4.470 -0.002 0.000 0.228 273 S C 1.995 176.654 174.600 0.099 0.000 1.027 273 S CA 0.565 58.818 58.200 0.089 0.000 0.991 273 S CB -0.846 62.391 63.200 0.062 0.000 0.823 273 S HN 0.366 nan 8.310 nan 0.000 0.469 274 F N 2.923 122.869 119.950 -0.007 0.000 2.102 274 F HA -0.116 4.409 4.527 -0.002 0.000 0.298 274 F C 2.691 178.437 175.800 -0.090 0.000 1.105 274 F CA 1.969 59.931 58.000 -0.064 0.000 1.239 274 F CB -0.442 38.493 39.000 -0.109 0.000 0.991 274 F HN 0.227 nan 8.300 nan 0.000 0.474 275 H N 0.210 119.332 119.070 0.086 0.000 2.352 275 H HA -0.167 4.388 4.556 -0.002 0.000 0.299 275 H C 2.433 177.701 175.328 -0.100 0.000 1.097 275 H CA 2.326 58.359 56.048 -0.025 0.000 1.311 275 H CB -0.476 29.289 29.762 0.005 0.000 1.377 275 H HN 0.347 nan 8.280 nan 0.000 0.504 276 I N 0.782 121.385 120.570 0.055 0.000 2.202 276 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 276 I C 2.669 178.745 176.117 -0.069 0.000 1.091 276 I CA 1.136 62.437 61.300 0.002 0.000 1.368 276 I CB -0.258 37.753 38.000 0.018 0.000 1.058 276 I HN 0.213 nan 8.210 nan 0.000 0.410 277 Q N 0.015 119.744 119.800 -0.120 0.000 2.119 277 Q HA -0.182 4.156 4.340 -0.002 0.000 0.201 277 Q C 2.103 177.966 176.000 -0.228 0.000 0.972 277 Q CA 2.117 57.825 55.803 -0.158 0.000 0.847 277 Q CB -0.166 28.473 28.738 -0.166 0.000 0.903 277 Q HN 0.622 nan 8.270 nan 0.000 0.433 278 T N -2.353 111.979 114.554 -0.371 0.000 3.129 278 T HA 0.113 4.462 4.350 -0.002 0.000 0.251 278 T C 0.140 174.718 174.700 -0.204 0.000 1.117 278 T CA -0.079 61.799 62.100 -0.369 0.000 1.034 278 T CB -0.004 68.478 68.868 -0.643 0.000 0.968 278 T HN 0.181 nan 8.240 nan 0.000 0.526 279 K N 2.010 122.327 120.400 -0.138 0.000 3.257 279 K HA -0.161 4.158 4.320 -0.002 0.000 0.270 279 K C 0.303 176.874 176.600 -0.049 0.000 0.984 279 K CA 0.364 56.608 56.287 -0.070 0.000 0.739 279 K CB -2.344 30.119 32.500 -0.061 0.000 1.351 279 K HN 0.790 nan 8.250 nan 0.000 0.463 280 S N -0.393 115.291 115.700 -0.027 0.000 2.589 280 S HA 0.080 4.548 4.470 -0.002 0.000 0.265 280 S C 1.403 176.026 174.600 0.040 0.000 1.342 280 S CA 0.011 58.225 58.200 0.023 0.000 1.005 280 S CB 1.718 64.999 63.200 0.136 0.000 0.909 280 S HN 0.396 nan 8.310 nan 0.000 0.555 281 E N 0.463 120.685 120.200 0.037 0.000 2.097 281 E HA -0.181 4.168 4.350 -0.002 0.000 0.196 281 E C 2.015 178.617 176.600 0.003 0.000 1.000 281 E CA 1.991 58.398 56.400 0.013 0.000 0.804 281 E CB -0.963 28.747 29.700 0.016 0.000 0.740 281 E HN 0.690 nan 8.360 nan 0.000 0.454 282 C N -0.332 118.989 119.300 0.036 0.000 2.429 282 C HA 0.050 4.509 4.460 -0.002 0.000 0.277 282 C C 2.792 177.810 174.990 0.047 0.000 1.262 282 C CA 1.246 60.272 59.018 0.013 0.000 1.733 282 C CB -1.399 26.254 27.740 -0.145 0.000 2.010 282 C HN 0.635 nan 8.230 nan 0.000 0.483 283 A N 0.184 123.039 122.820 0.057 0.000 1.933 283 A HA -0.054 4.264 4.320 -0.002 0.000 0.218 283 A C 2.016 179.611 177.584 0.018 0.000 1.175 283 A CA 1.539 53.608 52.037 0.053 0.000 0.628 283 A CB -0.508 18.526 19.000 0.057 0.000 0.814 283 A HN 0.534 nan 8.150 nan 0.000 0.444 284 I N -0.142 120.422 120.570 -0.010 0.000 2.252 284 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 284 I C 2.507 178.573 176.117 -0.086 0.000 1.102 284 I CA 1.097 62.375 61.300 -0.037 0.000 1.385 284 I CB -1.198 36.781 38.000 -0.036 0.000 1.064 284 I HN 0.136 nan 8.210 nan 0.000 0.414 285 V N -0.086 119.733 119.914 -0.159 0.000 2.295 285 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 285 V C 1.876 177.718 176.094 -0.421 0.000 1.049 285 V CA 1.751 63.835 62.300 -0.360 0.000 1.024 285 V CB -0.728 30.741 31.823 -0.589 0.000 0.648 285 V HN 0.305 nan 8.190 nan 0.000 0.447 286 Y N 0.051 120.340 120.300 -0.018 0.000 2.493 286 Y HA 0.321 4.869 4.550 -0.002 0.000 0.275 286 Y C 1.082 176.969 175.900 -0.020 0.000 1.183 286 Y CA -0.936 57.151 58.100 -0.022 0.000 1.258 286 Y CB -0.661 37.776 38.460 -0.038 0.000 1.108 286 Y HN 0.325 nan 8.280 nan 0.000 0.521 287 N N 1.209 119.948 118.700 0.065 0.000 2.740 287 N HA -0.245 4.494 4.740 -0.002 0.000 0.248 287 N C -0.542 174.997 175.510 0.049 0.000 1.062 287 N CA 1.402 54.477 53.050 0.042 0.000 0.704 287 N CB -1.159 37.350 38.487 0.036 0.000 0.968 287 N HN 0.475 nan 8.380 nan 0.000 0.547 288 D N -2.241 118.192 120.400 0.056 0.000 3.059 288 D HA -0.212 4.426 4.640 -0.002 0.000 0.213 288 D C 0.027 176.350 176.300 0.039 0.000 1.144 288 D CA 1.111 55.136 54.000 0.043 0.000 0.975 288 D CB -0.704 40.112 40.800 0.027 0.000 1.125 288 D HN 0.597 nan 8.370 nan 0.000 0.412 289 R N 0.176 120.706 120.500 0.050 0.000 2.295 289 R HA 0.417 4.756 4.340 -0.002 0.000 0.324 289 R C 0.271 176.562 176.300 -0.014 0.000 0.968 289 R CA -0.462 55.653 56.100 0.024 0.000 0.837 289 R CB 1.361 31.679 30.300 0.030 0.000 1.133 289 R HN -0.094 nan 8.270 nan 0.000 0.450 290 S N 1.183 116.863 115.700 -0.033 0.000 3.280 290 S HA -0.134 4.335 4.470 -0.002 0.000 0.349 290 S C 1.529 176.029 174.600 -0.167 0.000 0.936 290 S CA 0.278 58.432 58.200 -0.077 0.000 1.301 290 S CB -1.080 62.076 63.200 -0.073 0.000 0.907 290 S HN 0.511 nan 8.310 nan 0.000 0.516 291 V N 0.915 120.743 119.914 -0.143 0.000 2.261 291 V HA -0.228 3.890 4.120 -0.002 0.000 0.246 291 V C 2.243 178.120 176.094 -0.362 0.000 1.047 291 V CA 2.395 64.584 62.300 -0.186 0.000 1.015 291 V CB -0.449 31.299 31.823 -0.127 0.000 0.642 291 V HN 0.689 nan 8.190 nan 0.000 0.446 292 L N -0.441 120.535 121.223 -0.412 0.000 2.017 292 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 292 L C 2.589 178.992 176.870 -0.778 0.000 1.073 292 L CA 1.668 56.137 54.840 -0.618 0.000 0.745 292 L CB -0.615 41.130 42.059 -0.523 0.000 0.894 292 L HN 0.316 nan 8.230 nan 0.000 0.432 293 E N -0.120 119.859 120.200 -0.368 0.000 2.077 293 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 293 E C 2.018 178.488 176.600 -0.216 0.000 0.989 293 E CA 0.945 57.269 56.400 -0.127 0.000 0.800 293 E CB -0.274 29.438 29.700 0.020 0.000 0.746 293 E HN 0.338 nan 8.360 nan 0.000 0.452 294 N N 0.053 118.512 118.700 -0.403 0.000 2.104 294 N HA -0.208 4.531 4.740 -0.002 0.000 0.190 294 N C 1.837 177.041 175.510 -0.510 0.000 1.024 294 N CA 1.431 54.121 53.050 -0.600 0.000 0.853 294 N CB -0.327 37.408 38.487 -1.253 0.000 1.008 294 N HN 0.306 nan 8.380 nan 0.000 0.424 295 H N 0.628 119.359 119.070 -0.565 0.000 2.353 295 H HA -0.068 4.487 4.556 -0.002 0.000 0.300 295 H C 1.885 177.195 175.328 -0.031 0.000 1.090 295 H CA 1.803 57.738 56.048 -0.189 0.000 1.327 295 H CB -0.068 29.582 29.762 -0.187 0.000 1.383 295 H HN 0.296 nan 8.280 nan 0.000 0.508 296 H N -0.077 118.986 119.070 -0.011 0.000 2.319 296 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 296 H C 2.607 177.958 175.328 0.038 0.000 1.092 296 H CA 1.735 57.804 56.048 0.036 0.000 1.302 296 H CB -0.468 29.335 29.762 0.070 0.000 1.373 296 H HN 0.427 nan 8.280 nan 0.000 0.497 297 I N -0.131 120.542 120.570 0.171 0.000 2.163 297 I HA -0.234 3.934 4.170 -0.002 0.000 0.240 297 I C 2.794 179.083 176.117 0.287 0.000 1.081 297 I CA 1.293 62.740 61.300 0.246 0.000 1.353 297 I CB -0.357 37.761 38.000 0.197 0.000 1.054 297 I HN 0.123 nan 8.210 nan 0.000 0.407 298 S N 0.694 116.480 115.700 0.143 0.000 2.359 298 S HA -0.215 4.254 4.470 -0.002 0.000 0.224 298 S C 2.299 176.991 174.600 0.153 0.000 1.035 298 S CA 2.122 60.424 58.200 0.170 0.000 1.018 298 S CB -0.437 62.868 63.200 0.176 0.000 0.876 298 S HN 0.600 nan 8.310 nan 0.000 0.448 299 S N 0.584 116.285 115.700 0.003 0.000 2.399 299 S HA -0.041 4.427 4.470 -0.002 0.000 0.231 299 S C 1.831 176.483 174.600 0.087 0.000 1.022 299 S CA 1.279 59.499 58.200 0.035 0.000 0.983 299 S CB -0.805 62.333 63.200 -0.104 0.000 0.803 299 S HN 0.364 nan 8.310 nan 0.000 0.480 300 V N 0.695 120.613 119.914 0.008 0.000 2.379 300 V HA -0.024 4.095 4.120 -0.002 0.000 0.245 300 V C 2.180 178.296 176.094 0.037 0.000 1.044 300 V CA 1.595 63.825 62.300 -0.118 0.000 1.036 300 V CB -0.970 30.725 31.823 -0.214 0.000 0.664 300 V HN 0.441 nan 8.190 nan 0.000 0.453 301 F N 0.266 120.311 119.950 0.159 0.000 2.234 301 F HA -0.097 4.429 4.527 -0.002 0.000 0.299 301 F C 2.562 178.447 175.800 0.141 0.000 1.087 301 F CA 1.724 59.838 58.000 0.189 0.000 1.340 301 F CB -0.333 38.777 39.000 0.183 0.000 1.031 301 F HN -0.022 nan 8.300 nan 0.000 0.500 302 R N 0.378 121.033 120.500 0.258 0.000 2.075 302 R HA -0.172 4.167 4.340 -0.002 0.000 0.232 302 R C 2.248 178.625 176.300 0.129 0.000 1.126 302 R CA 1.266 57.470 56.100 0.173 0.000 0.963 302 R CB -0.602 29.786 30.300 0.147 0.000 0.858 302 R HN 0.301 nan 8.270 nan 0.000 0.435 303 L N 1.069 122.362 121.223 0.117 0.000 2.042 303 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 303 L C 1.955 178.882 176.870 0.094 0.000 1.076 303 L CA 1.844 56.743 54.840 0.098 0.000 0.749 303 L CB -0.267 41.835 42.059 0.072 0.000 0.893 303 L HN 0.253 nan 8.230 nan 0.000 0.432 304 M N -1.419 118.240 119.600 0.098 0.000 2.659 304 M HA -0.102 4.376 4.480 -0.002 0.000 0.243 304 M C 1.804 178.110 176.300 0.011 0.000 1.111 304 M CA 0.689 56.005 55.300 0.026 0.000 1.070 304 M CB -0.203 32.376 32.600 -0.036 0.000 1.525 304 M HN 0.411 nan 8.290 nan 0.000 0.517 305 Q N 0.326 120.154 119.800 0.047 0.000 2.297 305 Q HA -0.046 4.293 4.340 -0.002 0.000 0.204 305 Q C -0.180 175.806 176.000 -0.023 0.000 0.962 305 Q CA 0.422 56.238 55.803 0.020 0.000 0.879 305 Q CB 0.133 28.901 28.738 0.051 0.000 0.947 305 Q HN 0.448 nan 8.270 nan 0.000 0.462 306 D N 1.406 121.788 120.400 -0.031 0.000 2.383 306 D HA -0.039 4.600 4.640 -0.002 0.000 0.252 306 D C 0.329 176.533 176.300 -0.160 0.000 1.166 306 D CA 0.142 54.100 54.000 -0.069 0.000 0.879 306 D CB 0.991 41.761 40.800 -0.050 0.000 1.164 306 D HN 0.016 nan 8.370 nan 0.000 0.462 307 D N 1.424 121.716 120.400 -0.180 0.000 2.149 307 D HA -0.185 4.454 4.640 -0.002 0.000 0.198 307 D C 1.757 177.631 176.300 -0.710 0.000 0.990 307 D CA 0.973 54.798 54.000 -0.292 0.000 0.839 307 D CB 0.153 40.858 40.800 -0.159 0.000 0.948 307 D HN 0.625 nan 8.370 nan 0.000 0.460 308 E N 0.281 120.130 120.200 -0.585 0.000 2.478 308 E HA -0.121 4.228 4.350 -0.002 0.000 0.198 308 E C 1.238 177.457 176.600 -0.635 0.000 1.046 308 E CA 0.485 56.416 56.400 -0.781 0.000 0.870 308 E CB -0.027 29.527 29.700 -0.243 0.000 0.818 308 E HN 0.240 nan 8.360 nan 0.000 0.527 309 M N 0.497 119.845 119.600 -0.419 0.000 2.313 309 M HA 0.149 4.628 4.480 -0.002 0.000 0.273 309 M C 0.534 176.716 176.300 -0.196 0.000 1.049 309 M CA -0.033 55.188 55.300 -0.132 0.000 1.004 309 M CB -0.527 32.098 32.600 0.041 0.000 1.461 309 M HN 0.033 nan 8.290 nan 0.000 0.514 310 N N 2.784 121.276 118.700 -0.348 0.000 2.807 310 N HA 0.134 4.873 4.740 -0.002 0.000 0.259 310 N C 1.298 176.733 175.510 -0.126 0.000 1.149 310 N CA -0.239 52.674 53.050 -0.227 0.000 1.042 310 N CB 0.428 38.812 38.487 -0.172 0.000 1.367 310 N HN 0.355 nan 8.380 nan 0.000 0.516 311 I N -0.974 119.374 120.570 -0.369 0.000 2.614 311 I HA -0.060 4.109 4.170 -0.002 0.000 0.258 311 I C 0.106 175.996 176.117 -0.377 0.000 1.189 311 I CA 0.959 62.022 61.300 -0.396 0.000 1.462 311 I CB -0.190 37.369 38.000 -0.735 0.000 1.092 311 I HN 0.226 nan 8.210 nan 0.000 0.442 312 F N 0.678 120.557 119.950 -0.119 0.000 2.645 312 F HA 0.265 4.791 4.527 -0.002 0.000 0.300 312 F C 1.747 177.513 175.800 -0.057 0.000 1.115 312 F CA -0.679 57.272 58.000 -0.082 0.000 1.355 312 F CB -0.661 38.333 39.000 -0.010 0.000 1.026 312 F HN 0.051 nan 8.300 nan 0.000 0.536 313 I N 1.087 121.716 120.570 0.099 0.000 2.335 313 I HA -0.298 3.870 4.170 -0.002 0.000 0.251 313 I C 1.375 177.530 176.117 0.063 0.000 1.129 313 I CA 2.007 63.346 61.300 0.065 0.000 1.402 313 I CB -0.464 37.627 38.000 0.151 0.000 1.069 313 I HN 0.132 nan 8.210 nan 0.000 0.424 314 N N -0.766 117.990 118.700 0.095 0.000 2.280 314 N HA 0.144 4.883 4.740 -0.002 0.000 0.192 314 N C -0.187 175.396 175.510 0.122 0.000 1.109 314 N CA -0.397 52.705 53.050 0.087 0.000 0.855 314 N CB 0.207 38.739 38.487 0.074 0.000 0.974 314 N HN 0.127 nan 8.380 nan 0.000 0.482 315 L N 1.497 122.808 121.223 0.147 0.000 2.483 315 L HA 0.032 4.370 4.340 -0.002 0.000 0.276 315 L C 1.318 178.248 176.870 0.101 0.000 1.213 315 L CA 0.294 55.223 54.840 0.149 0.000 0.843 315 L CB 0.241 42.368 42.059 0.112 0.000 1.107 315 L HN 0.178 nan 8.230 nan 0.000 0.487 316 T N -0.641 113.974 114.554 0.102 0.000 2.813 316 T HA 0.102 4.450 4.350 -0.002 0.000 0.297 316 T C 1.181 175.925 174.700 0.074 0.000 1.036 316 T CA -0.348 61.794 62.100 0.070 0.000 1.044 316 T CB 0.478 69.384 68.868 0.063 0.000 0.993 316 T HN 0.654 nan 8.240 nan 0.000 0.535 317 K N 0.467 120.899 120.400 0.054 0.000 2.044 317 K HA -0.224 4.095 4.320 -0.002 0.000 0.210 317 K C 1.469 178.119 176.600 0.084 0.000 1.049 317 K CA 2.220 58.548 56.287 0.067 0.000 0.927 317 K CB -0.362 32.161 32.500 0.038 0.000 0.713 317 K HN 0.653 nan 8.250 nan 0.000 0.443 318 D N 0.440 120.870 120.400 0.049 0.000 2.144 318 D HA -0.117 4.522 4.640 -0.002 0.000 0.200 318 D C 1.749 178.053 176.300 0.008 0.000 0.978 318 D CA 1.042 55.057 54.000 0.025 0.000 0.833 318 D CB -0.048 40.761 40.800 0.016 0.000 0.961 318 D HN 0.375 nan 8.370 nan 0.000 0.470 319 E N -0.482 119.732 120.200 0.024 0.000 2.077 319 E HA -0.151 4.197 4.350 -0.002 0.000 0.193 319 E C 1.852 178.395 176.600 -0.095 0.000 0.989 319 E CA 0.472 56.860 56.400 -0.021 0.000 0.800 319 E CB -0.164 29.556 29.700 0.033 0.000 0.746 319 E HN 0.264 nan 8.360 nan 0.000 0.452 320 F N 0.799 120.651 119.950 -0.162 0.000 2.146 320 F HA -0.196 4.330 4.527 -0.002 0.000 0.298 320 F C 2.097 177.791 175.800 -0.176 0.000 1.096 320 F CA 0.885 58.760 58.000 -0.210 0.000 1.275 320 F CB -0.011 38.917 39.000 -0.120 0.000 1.008 320 F HN -0.193 nan 8.300 nan 0.000 0.480 321 V N 0.499 120.364 119.914 -0.081 0.000 2.332 321 V HA -0.323 3.796 4.120 -0.002 0.000 0.248 321 V C 2.368 178.319 176.094 -0.238 0.000 1.055 321 V CA 2.361 64.569 62.300 -0.153 0.000 1.038 321 V CB -0.709 31.091 31.823 -0.039 0.000 0.651 321 V HN 0.445 nan 8.190 nan 0.000 0.450 322 E N -0.104 119.978 120.200 -0.197 0.000 2.047 322 E HA -0.237 4.112 4.350 -0.002 0.000 0.191 322 E C 2.279 178.725 176.600 -0.257 0.000 0.987 322 E CA 1.511 57.800 56.400 -0.185 0.000 0.799 322 E CB -0.111 29.511 29.700 -0.131 0.000 0.752 322 E HN 0.557 nan 8.360 nan 0.000 0.449 323 L N 1.060 122.061 121.223 -0.370 0.000 2.017 323 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 323 L C 2.821 179.440 176.870 -0.417 0.000 1.073 323 L CA 1.767 56.335 54.840 -0.453 0.000 0.745 323 L CB -0.286 41.340 42.059 -0.722 0.000 0.894 323 L HN 0.056 nan 8.230 nan 0.000 0.432 324 R N -0.219 119.930 120.500 -0.584 0.000 2.083 324 R HA -0.201 4.138 4.340 -0.002 0.000 0.237 324 R C 2.198 178.305 176.300 -0.321 0.000 1.137 324 R CA 1.572 57.362 56.100 -0.515 0.000 0.951 324 R CB -0.465 29.328 30.300 -0.846 0.000 0.851 324 R HN 0.541 nan 8.270 nan 0.000 0.434 325 A N 0.982 123.635 122.820 -0.279 0.000 1.902 325 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 325 A C 2.212 179.721 177.584 -0.125 0.000 1.181 325 A CA 1.302 53.230 52.037 -0.181 0.000 0.623 325 A CB -0.525 18.385 19.000 -0.151 0.000 0.818 325 A HN 0.365 nan 8.150 nan 0.000 0.443 326 L N -0.696 120.452 121.223 -0.124 0.000 2.056 326 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 326 L C 2.542 179.394 176.870 -0.031 0.000 1.078 326 L CA 1.039 55.831 54.840 -0.080 0.000 0.749 326 L CB -0.556 41.449 42.059 -0.091 0.000 0.901 326 L HN 0.243 nan 8.230 nan 0.000 0.433 327 V N 0.182 120.097 119.914 0.002 0.000 2.295 327 V HA -0.297 3.821 4.120 -0.002 0.000 0.246 327 V C 2.325 178.484 176.094 0.108 0.000 1.049 327 V CA 1.851 64.226 62.300 0.125 0.000 1.024 327 V CB -0.313 31.701 31.823 0.318 0.000 0.648 327 V HN 0.302 nan 8.190 nan 0.000 0.447 328 I N 0.037 120.630 120.570 0.039 0.000 2.163 328 I HA -0.298 3.871 4.170 -0.002 0.000 0.243 328 I C 2.604 178.722 176.117 0.001 0.000 1.085 328 I CA 2.150 63.454 61.300 0.008 0.000 1.347 328 I CB -0.335 37.617 38.000 -0.081 0.000 1.044 328 I HN 0.406 nan 8.210 nan 0.000 0.408 329 E N 0.996 121.183 120.200 -0.022 0.000 2.051 329 E HA -0.257 4.092 4.350 -0.002 0.000 0.192 329 E C 2.356 178.948 176.600 -0.013 0.000 0.991 329 E CA 1.537 57.921 56.400 -0.027 0.000 0.799 329 E CB -0.070 29.605 29.700 -0.041 0.000 0.748 329 E HN 0.341 nan 8.360 nan 0.000 0.449 330 M N -0.145 119.455 119.600 -0.000 0.000 2.086 330 M HA -0.167 4.311 4.480 -0.002 0.000 0.261 330 M C 2.301 178.622 176.300 0.035 0.000 1.067 330 M CA 1.232 56.534 55.300 0.004 0.000 1.116 330 M CB -0.048 32.557 32.600 0.008 0.000 1.348 330 M HN 0.112 nan 8.290 nan 0.000 0.407 331 V N 0.640 120.599 119.914 0.076 0.000 2.358 331 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 331 V C 2.265 178.422 176.094 0.104 0.000 1.047 331 V CA 1.450 63.827 62.300 0.128 0.000 1.035 331 V CB -0.650 31.280 31.823 0.177 0.000 0.658 331 V HN 0.463 nan 8.190 nan 0.000 0.452 332 L N 0.388 121.641 121.223 0.051 0.000 2.127 332 L HA -0.175 4.163 4.340 -0.002 0.000 0.211 332 L C 2.539 179.412 176.870 0.005 0.000 1.089 332 L CA 1.536 56.386 54.840 0.016 0.000 0.757 332 L CB -0.686 41.364 42.059 -0.015 0.000 0.899 332 L HN 0.383 nan 8.230 nan 0.000 0.434 333 A N -0.393 122.422 122.820 -0.008 0.000 2.209 333 A HA -0.110 4.209 4.320 -0.002 0.000 0.212 333 A C 2.197 179.748 177.584 -0.055 0.000 1.158 333 A CA 1.445 53.450 52.037 -0.054 0.000 0.742 333 A CB -0.718 18.241 19.000 -0.069 0.000 0.790 333 A HN 0.525 nan 8.150 nan 0.000 0.472 334 T N -2.550 112.034 114.554 0.050 0.000 3.113 334 T HA 0.006 4.355 4.350 -0.002 0.000 0.256 334 T C 0.516 175.308 174.700 0.153 0.000 1.131 334 T CA 0.363 62.551 62.100 0.148 0.000 1.074 334 T CB -0.393 68.624 68.868 0.248 0.000 0.944 334 T HN 0.305 nan 8.240 nan 0.000 0.516 335 D N 1.349 121.797 120.400 0.081 0.000 2.382 335 D HA 0.044 4.683 4.640 -0.002 0.000 0.259 335 D C 1.183 177.511 176.300 0.047 0.000 1.224 335 D CA -0.299 53.746 54.000 0.075 0.000 0.894 335 D CB 0.655 41.474 40.800 0.033 0.000 1.127 335 D HN -0.035 nan 8.370 nan 0.000 0.487 336 M N 2.666 122.329 119.600 0.104 0.000 2.346 336 M HA -0.163 4.315 4.480 -0.002 0.000 0.263 336 M C 2.013 178.359 176.300 0.077 0.000 1.064 336 M CA 0.846 56.207 55.300 0.103 0.000 1.083 336 M CB -1.059 31.629 32.600 0.146 0.000 1.399 336 M HN 0.549 nan 8.290 nan 0.000 0.435 337 S N -0.877 114.869 115.700 0.076 0.000 2.442 337 S HA -0.122 4.346 4.470 -0.002 0.000 0.236 337 S C 1.865 176.501 174.600 0.060 0.000 1.007 337 S CA 1.164 59.415 58.200 0.086 0.000 0.965 337 S CB -0.913 62.328 63.200 0.068 0.000 0.773 337 S HN 0.580 nan 8.310 nan 0.000 0.504 338 C N 0.991 120.288 119.300 -0.005 0.000 2.618 338 C HA 0.310 4.769 4.460 -0.002 0.000 0.264 338 C C 2.257 177.167 174.990 -0.135 0.000 1.334 338 C CA 0.050 59.031 59.018 -0.061 0.000 1.731 338 C CB -1.974 25.701 27.740 -0.107 0.000 1.852 338 C HN 0.814 nan 8.230 nan 0.000 0.566 339 H N 1.001 119.919 119.070 -0.253 0.000 2.267 339 H HA -0.166 4.389 4.556 -0.002 0.000 0.297 339 H C 1.782 176.913 175.328 -0.328 0.000 1.080 339 H CA 2.133 57.940 56.048 -0.403 0.000 1.278 339 H CB -0.482 29.008 29.762 -0.453 0.000 1.365 339 H HN 0.447 nan 8.280 nan 0.000 0.489 340 F N 0.426 120.262 119.950 -0.191 0.000 2.146 340 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 340 F C 2.827 178.503 175.800 -0.207 0.000 1.096 340 F CA 1.127 58.983 58.000 -0.241 0.000 1.275 340 F CB -0.200 38.776 39.000 -0.040 0.000 1.008 340 F HN 0.259 nan 8.300 nan 0.000 0.480 341 Q N 0.237 120.053 119.800 0.027 0.000 2.124 341 Q HA -0.256 4.082 4.340 -0.002 0.000 0.202 341 Q C 2.220 178.168 176.000 -0.087 0.000 0.977 341 Q CA 1.486 57.279 55.803 -0.017 0.000 0.850 341 Q CB -0.495 28.239 28.738 -0.006 0.000 0.901 341 Q HN 0.548 nan 8.270 nan 0.000 0.429 342 Q N -0.016 119.687 119.800 -0.162 0.000 2.084 342 Q HA -0.125 4.213 4.340 -0.002 0.000 0.202 342 Q C 2.064 177.956 176.000 -0.180 0.000 0.978 342 Q CA 1.388 57.082 55.803 -0.182 0.000 0.844 342 Q CB 0.225 28.810 28.738 -0.256 0.000 0.898 342 Q HN 0.165 nan 8.270 nan 0.000 0.426 343 V N 0.887 120.644 119.914 -0.261 0.000 2.453 343 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 343 V C 2.293 178.322 176.094 -0.109 0.000 1.048 343 V CA 1.876 64.049 62.300 -0.211 0.000 1.049 343 V CB -0.506 31.120 31.823 -0.329 0.000 0.672 343 V HN 0.344 nan 8.190 nan 0.000 0.457 344 K N 0.521 120.873 120.400 -0.081 0.000 2.026 344 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 344 K C 2.303 178.885 176.600 -0.030 0.000 1.048 344 K CA 2.051 58.320 56.287 -0.030 0.000 0.929 344 K CB -0.282 32.216 32.500 -0.004 0.000 0.713 344 K HN 0.683 nan 8.250 nan 0.000 0.439 345 T N -0.717 113.812 114.554 -0.042 0.000 2.821 345 T HA -0.172 4.177 4.350 -0.002 0.000 0.267 345 T C 1.831 176.510 174.700 -0.034 0.000 1.046 345 T CA 1.190 63.270 62.100 -0.035 0.000 1.139 345 T CB -0.189 68.655 68.868 -0.040 0.000 0.871 345 T HN 0.117 nan 8.240 nan 0.000 0.454 346 M N 1.212 120.784 119.600 -0.047 0.000 2.175 346 M HA 0.163 4.642 4.480 -0.002 0.000 0.264 346 M C 2.145 178.432 176.300 -0.022 0.000 1.063 346 M CA 1.417 56.694 55.300 -0.040 0.000 1.119 346 M CB -0.477 32.089 32.600 -0.056 0.000 1.377 346 M HN 0.110 nan 8.290 nan 0.000 0.415 347 K N -1.127 119.261 120.400 -0.020 0.000 2.032 347 K HA -0.138 4.181 4.320 -0.002 0.000 0.209 347 K C 1.805 178.407 176.600 0.004 0.000 1.048 347 K CA 2.002 58.288 56.287 -0.002 0.000 0.927 347 K CB -0.450 32.051 32.500 0.003 0.000 0.712 347 K HN 0.396 nan 8.250 nan 0.000 0.441 348 T N 0.976 115.529 114.554 -0.002 0.000 2.746 348 T HA -0.144 4.204 4.350 -0.002 0.000 0.267 348 T C 1.929 176.629 174.700 0.000 0.000 1.039 348 T CA 1.334 63.435 62.100 0.001 0.000 1.142 348 T CB -0.222 68.645 68.868 -0.002 0.000 0.866 348 T HN 0.323 nan 8.240 nan 0.000 0.444 349 A N 1.283 124.100 122.820 -0.005 0.000 1.902 349 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 349 A C 2.293 179.878 177.584 0.002 0.000 1.181 349 A CA 1.220 53.254 52.037 -0.005 0.000 0.623 349 A CB -0.857 18.136 19.000 -0.011 0.000 0.818 349 A HN 0.477 nan 8.150 nan 0.000 0.443 350 L N -0.984 120.242 121.223 0.006 0.000 2.083 350 L HA -0.235 4.104 4.340 -0.002 0.000 0.209 350 L C 2.823 179.703 176.870 0.017 0.000 1.083 350 L CA 1.460 56.309 54.840 0.014 0.000 0.752 350 L CB -0.495 41.577 42.059 0.022 0.000 0.899 350 L HN 0.473 nan 8.230 nan 0.000 0.433 351 Q N -0.850 118.959 119.800 0.015 0.000 2.167 351 Q HA -0.093 4.246 4.340 -0.002 0.000 0.202 351 Q C 0.665 176.672 176.000 0.013 0.000 0.970 351 Q CA 0.755 56.568 55.803 0.016 0.000 0.855 351 Q CB 0.229 28.976 28.738 0.016 0.000 0.911 351 Q HN 0.471 nan 8.270 nan 0.000 0.438 356 I N 2.184 122.751 120.570 -0.005 0.000 2.441 356 I HA 0.053 4.221 4.170 -0.002 0.000 0.287 356 I C 0.950 177.058 176.117 -0.015 0.000 1.049 356 I CA -0.161 61.133 61.300 -0.010 0.000 1.381 356 I CB 0.664 38.658 38.000 -0.009 0.000 1.409 356 I HN 0.647 nan 8.210 nan 0.000 0.523 357 D N 5.217 125.604 120.400 -0.020 0.000 2.531 357 D HA -0.133 4.506 4.640 -0.002 0.000 0.239 357 D C 0.999 177.282 176.300 -0.029 0.000 1.144 357 D CA 0.221 54.206 54.000 -0.025 0.000 0.869 357 D CB 1.193 41.975 40.800 -0.029 0.000 1.160 357 D HN 0.444 nan 8.370 nan 0.000 0.484 358 K N 5.677 126.060 120.400 -0.028 0.000 2.002 358 K HA -0.060 4.259 4.320 -0.002 0.000 0.209 358 K C -1.175 175.402 176.600 -0.039 0.000 1.048 358 K CA 1.364 57.633 56.287 -0.030 0.000 0.930 358 K CB -1.025 31.458 32.500 -0.028 0.000 0.714 358 K HN 0.315 nan 8.250 nan 0.000 0.438 359 P HA -0.136 nan 4.420 nan 0.000 0.218 359 P C 0.477 177.746 177.300 -0.052 0.000 1.148 359 P CA 1.598 64.669 63.100 -0.048 0.000 0.822 359 P CB 0.045 31.716 31.700 -0.047 0.000 0.784 360 K N -0.555 119.814 120.400 -0.051 0.000 2.097 360 K HA -0.017 4.302 4.320 -0.002 0.000 0.205 360 K C 2.145 178.704 176.600 -0.068 0.000 1.050 360 K CA 1.297 57.549 56.287 -0.058 0.000 0.938 360 K CB -0.538 31.930 32.500 -0.053 0.000 0.718 360 K HN 0.035 nan 8.250 nan 0.000 0.442 361 A N 1.502 124.286 122.820 -0.060 0.000 1.877 361 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 361 A C 2.105 179.633 177.584 -0.094 0.000 1.186 361 A CA 1.212 53.208 52.037 -0.069 0.000 0.620 361 A CB -0.623 18.351 19.000 -0.043 0.000 0.822 361 A HN 0.143 nan 8.150 nan 0.000 0.443 362 L N -0.522 120.654 121.223 -0.078 0.000 2.083 362 L HA -0.151 4.188 4.340 -0.002 0.000 0.209 362 L C 2.832 179.643 176.870 -0.099 0.000 1.083 362 L CA 1.380 56.169 54.840 -0.086 0.000 0.752 362 L CB -0.487 41.535 42.059 -0.062 0.000 0.899 362 L HN 0.314 nan 8.230 nan 0.000 0.433 363 S N 0.126 115.777 115.700 -0.082 0.000 2.368 363 S HA -0.172 4.297 4.470 -0.002 0.000 0.225 363 S C 1.847 176.397 174.600 -0.084 0.000 1.030 363 S CA 1.281 59.437 58.200 -0.074 0.000 0.999 363 S CB -0.297 62.861 63.200 -0.069 0.000 0.844 363 S HN 0.251 nan 8.310 nan 0.000 0.459 364 L N 1.505 122.661 121.223 -0.111 0.000 2.056 364 L HA 0.006 4.345 4.340 -0.002 0.000 0.207 364 L C 1.958 178.684 176.870 -0.239 0.000 1.078 364 L CA 1.385 56.146 54.840 -0.132 0.000 0.749 364 L CB -0.786 41.181 42.059 -0.152 0.000 0.901 364 L HN 0.162 nan 8.230 nan 0.000 0.433 365 L N -0.787 120.249 121.223 -0.313 0.000 1.978 365 L HA -0.255 4.084 4.340 -0.002 0.000 0.218 365 L C 2.484 179.138 176.870 -0.360 0.000 1.075 365 L CA 2.068 56.626 54.840 -0.470 0.000 0.767 365 L CB -1.374 40.462 42.059 -0.370 0.000 0.890 365 L HN 0.416 nan 8.230 nan 0.000 0.434 366 L N -1.372 119.719 121.223 -0.220 0.000 2.056 366 L HA -0.224 4.115 4.340 -0.002 0.000 0.207 366 L C 2.594 179.370 176.870 -0.156 0.000 1.078 366 L CA 1.914 56.643 54.840 -0.185 0.000 0.749 366 L CB -0.854 41.127 42.059 -0.129 0.000 0.901 366 L HN 0.510 nan 8.230 nan 0.000 0.433 367 H N -0.282 118.672 119.070 -0.193 0.000 2.353 367 H HA -0.065 4.490 4.556 -0.002 0.000 0.300 367 H C 2.024 177.257 175.328 -0.158 0.000 1.090 367 H CA 1.790 57.756 56.048 -0.136 0.000 1.327 367 H CB -0.237 29.463 29.762 -0.104 0.000 1.383 367 H HN 0.402 nan 8.280 nan 0.000 0.508 368 A N 0.910 123.470 122.820 -0.432 0.000 1.902 368 A HA -0.050 4.268 4.320 -0.002 0.000 0.217 368 A C 2.659 180.048 177.584 -0.324 0.000 1.181 368 A CA 1.846 53.534 52.037 -0.582 0.000 0.623 368 A CB -1.370 17.085 19.000 -0.907 0.000 0.818 368 A HN 0.632 nan 8.150 nan 0.000 0.443 369 A N -0.183 122.469 122.820 -0.280 0.000 1.933 369 A HA -0.196 4.122 4.320 -0.002 0.000 0.218 369 A C 1.860 179.374 177.584 -0.118 0.000 1.175 369 A CA 2.136 54.083 52.037 -0.150 0.000 0.628 369 A CB -0.647 18.238 19.000 -0.191 0.000 0.814 369 A HN 0.508 nan 8.150 nan 0.000 0.444 370 D N 0.308 120.618 120.400 -0.151 0.000 2.144 370 D HA -0.126 4.513 4.640 -0.002 0.000 0.199 370 D C 1.415 177.776 176.300 0.102 0.000 0.984 370 D CA 1.513 55.495 54.000 -0.031 0.000 0.834 370 D CB -0.230 40.574 40.800 0.006 0.000 0.955 370 D HN 0.621 nan 8.370 nan 0.000 0.465 371 I N -1.277 119.295 120.570 0.004 0.000 3.874 371 I HA 0.270 4.438 4.170 -0.002 0.000 0.331 371 I C 1.007 177.147 176.117 0.037 0.000 1.489 371 I CA -0.086 61.248 61.300 0.057 0.000 1.187 371 I CB 0.208 38.207 38.000 -0.002 0.000 1.150 371 I HN -0.135 nan 8.210 nan 0.000 0.412 372 S N -0.106 115.640 115.700 0.076 0.000 2.558 372 S HA -0.121 4.348 4.470 -0.002 0.000 0.217 372 S C 1.828 176.467 174.600 0.065 0.000 0.975 372 S CA 0.686 58.971 58.200 0.142 0.000 0.912 372 S CB -0.793 62.560 63.200 0.255 0.000 0.776 372 S HN 0.812 nan 8.310 nan 0.000 0.526 373 H N 1.883 121.039 119.070 0.142 0.000 2.422 373 H HA 0.119 4.674 4.556 -0.002 0.000 0.298 373 H C -1.177 174.330 175.328 0.298 0.000 1.098 373 H CA 1.380 57.574 56.048 0.242 0.000 1.315 373 H CB -2.343 27.555 29.762 0.227 0.000 1.382 373 H HN 0.389 nan 8.280 nan 0.000 0.523 374 P HA -0.062 nan 4.420 nan 0.000 0.230 374 P C 0.955 178.134 177.300 -0.201 0.000 1.158 374 P CA 1.951 64.846 63.100 -0.342 0.000 0.769 374 P CB -0.059 31.522 31.700 -0.199 0.000 0.807 375 T N -5.091 109.395 114.554 -0.114 0.000 3.107 375 T HA 0.161 4.509 4.350 -0.002 0.000 0.249 375 T C 0.768 175.559 174.700 0.151 0.000 1.096 375 T CA -0.143 61.920 62.100 -0.062 0.000 1.012 375 T CB -0.236 68.509 68.868 -0.204 0.000 0.977 375 T HN -0.130 nan 8.240 nan 0.000 0.527 376 K N 1.437 121.972 120.400 0.225 0.000 2.132 376 K HA 0.352 4.671 4.320 -0.002 0.000 0.241 376 K C 0.279 177.040 176.600 0.268 0.000 1.000 376 K CA -0.770 55.708 56.287 0.318 0.000 0.911 376 K CB 0.637 33.377 32.500 0.401 0.000 1.093 376 K HN 0.169 nan 8.250 nan 0.000 0.460 377 Q N 1.173 121.127 119.800 0.257 0.000 2.386 377 Q HA -0.139 4.200 4.340 -0.002 0.000 0.282 377 Q C 1.046 177.218 176.000 0.287 0.000 1.050 377 Q CA 0.388 56.330 55.803 0.231 0.000 0.918 377 Q CB 0.325 29.174 28.738 0.185 0.000 1.266 377 Q HN 0.730 nan 8.270 nan 0.000 0.423 378 W N 5.073 126.438 121.300 0.108 0.000 2.304 378 W HA -0.270 4.389 4.660 -0.003 0.000 0.315 378 W C 1.024 177.592 176.519 0.081 0.000 1.233 378 W CA 1.388 58.794 57.345 0.102 0.000 1.261 378 W CB -0.063 29.394 29.460 -0.005 0.000 1.150 378 W HN 0.687 nan 8.180 nan 0.000 0.494 379 L N 0.199 121.392 121.223 -0.051 0.000 2.131 379 L HA -0.238 4.100 4.340 -0.002 0.000 0.210 379 L C 2.391 179.131 176.870 -0.217 0.000 1.092 379 L CA 1.046 55.755 54.840 -0.219 0.000 0.759 379 L CB -1.134 40.892 42.059 -0.055 0.000 0.903 379 L HN -0.160 nan 8.230 nan 0.000 0.435 380 V N -0.808 119.098 119.914 -0.013 0.000 2.283 380 V HA -0.304 3.815 4.120 -0.002 0.000 0.243 380 V C 2.475 178.684 176.094 0.192 0.000 1.039 380 V CA 1.870 64.249 62.300 0.132 0.000 1.016 380 V CB -0.798 31.206 31.823 0.301 0.000 0.650 380 V HN 0.541 nan 8.190 nan 0.000 0.449 381 H N 1.150 120.313 119.070 0.154 0.000 2.319 381 H HA -0.186 4.369 4.556 -0.002 0.000 0.297 381 H C 2.443 177.769 175.328 -0.004 0.000 1.097 381 H CA 2.205 58.402 56.048 0.248 0.000 1.285 381 H CB 0.076 30.008 29.762 0.283 0.000 1.368 381 H HN 0.564 nan 8.280 nan 0.000 0.495 382 S N 0.309 115.581 115.700 -0.713 0.000 2.402 382 S HA -0.153 4.316 4.470 -0.002 0.000 0.229 382 S C 2.299 176.602 174.600 -0.495 0.000 1.021 382 S CA 1.052 58.728 58.200 -0.874 0.000 0.974 382 S CB -0.388 61.934 63.200 -1.463 0.000 0.800 382 S HN 0.426 nan 8.310 nan 0.000 0.484 383 R N 0.142 120.363 120.500 -0.466 0.000 2.081 383 R HA -0.037 4.301 4.340 -0.002 0.000 0.235 383 R C 1.988 178.053 176.300 -0.393 0.000 1.131 383 R CA 1.638 57.435 56.100 -0.505 0.000 0.960 383 R CB -0.419 29.405 30.300 -0.792 0.000 0.856 383 R HN 0.577 nan 8.270 nan 0.000 0.436 384 W N 0.121 121.289 121.300 -0.219 0.000 2.363 384 W HA -0.114 4.545 4.660 -0.001 0.000 0.296 384 W C 2.354 178.665 176.519 -0.346 0.000 1.212 384 W CA 1.331 58.534 57.345 -0.237 0.000 1.260 384 W CB -0.325 28.887 29.460 -0.413 0.000 1.131 384 W HN 0.114 nan 8.180 nan 0.000 0.530 385 T N 0.159 114.586 114.554 -0.212 0.000 2.708 385 T HA -0.263 4.086 4.350 -0.002 0.000 0.266 385 T C 1.717 176.304 174.700 -0.188 0.000 1.037 385 T CA 1.681 63.663 62.100 -0.197 0.000 1.146 385 T CB -0.340 68.479 68.868 -0.082 0.000 0.865 385 T HN 0.119 nan 8.240 nan 0.000 0.435 386 K N 0.995 121.299 120.400 -0.159 0.000 2.063 386 K HA -0.084 4.234 4.320 -0.002 0.000 0.208 386 K C 2.476 178.967 176.600 -0.182 0.000 1.048 386 K CA 1.322 57.518 56.287 -0.151 0.000 0.928 386 K CB -0.318 32.091 32.500 -0.151 0.000 0.713 386 K HN 0.285 nan 8.250 nan 0.000 0.442 387 A N 1.607 124.340 122.820 -0.144 0.000 1.877 387 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 387 A C 2.142 179.627 177.584 -0.164 0.000 1.186 387 A CA 1.201 53.188 52.037 -0.084 0.000 0.620 387 A CB -0.658 18.369 19.000 0.044 0.000 0.822 387 A HN 0.415 nan 8.150 nan 0.000 0.443 388 L N -0.960 120.098 121.223 -0.275 0.000 2.046 388 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 388 L C 2.543 178.830 176.870 -0.972 0.000 1.077 388 L CA 1.618 55.977 54.840 -0.803 0.000 0.747 388 L CB -0.368 41.057 42.059 -1.055 0.000 0.896 388 L HN 0.347 nan 8.230 nan 0.000 0.432 389 M N -0.712 118.445 119.600 -0.739 0.000 2.159 389 M HA -0.211 4.268 4.480 -0.002 0.000 0.263 389 M C 2.045 177.715 176.300 -1.051 0.000 1.063 389 M CA 1.397 56.155 55.300 -0.903 0.000 1.110 389 M CB -1.249 30.912 32.600 -0.731 0.000 1.374 389 M HN 0.189 nan 8.290 nan 0.000 0.411 390 E N 0.752 120.623 120.200 -0.548 0.000 2.110 390 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 390 E C 1.868 178.375 176.600 -0.155 0.000 0.988 390 E CA 1.541 57.802 56.400 -0.231 0.000 0.804 390 E CB -0.115 29.532 29.700 -0.089 0.000 0.745 390 E HN 0.546 nan 8.360 nan 0.000 0.458 391 E N -1.269 118.796 120.200 -0.226 0.000 2.047 391 E HA -0.155 4.193 4.350 -0.002 0.000 0.191 391 E C 1.655 178.259 176.600 0.007 0.000 0.987 391 E CA 1.036 57.370 56.400 -0.110 0.000 0.799 391 E CB -0.163 29.449 29.700 -0.146 0.000 0.752 391 E HN 0.267 nan 8.360 nan 0.000 0.449 392 F N -0.037 119.780 119.950 -0.221 0.000 2.171 392 F HA -0.165 4.360 4.527 -0.002 0.000 0.300 392 F C 2.041 177.835 175.800 -0.009 0.000 1.090 392 F CA 0.783 58.682 58.000 -0.169 0.000 1.293 392 F CB -0.847 38.000 39.000 -0.256 0.000 1.013 392 F HN 0.109 nan 8.300 nan 0.000 0.486 393 F N 0.063 120.096 119.950 0.139 0.000 2.186 393 F HA -0.073 4.453 4.527 -0.002 0.000 0.299 393 F C 2.524 178.341 175.800 0.028 0.000 1.090 393 F CA 0.739 58.777 58.000 0.063 0.000 1.307 393 F CB -1.378 37.644 39.000 0.037 0.000 1.019 393 F HN -0.069 nan 8.300 nan 0.000 0.489 394 R N 0.378 120.991 120.500 0.190 0.000 2.081 394 R HA -0.201 4.138 4.340 -0.002 0.000 0.235 394 R C 2.289 178.598 176.300 0.015 0.000 1.131 394 R CA 1.527 57.676 56.100 0.083 0.000 0.960 394 R CB -0.342 29.985 30.300 0.045 0.000 0.856 394 R HN 0.366 nan 8.270 nan 0.000 0.436 395 Q N -0.691 119.101 119.800 -0.014 0.000 2.124 395 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 395 Q C 1.843 177.821 176.000 -0.037 0.000 0.977 395 Q CA 1.757 57.470 55.803 -0.151 0.000 0.850 395 Q CB -0.232 28.401 28.738 -0.175 0.000 0.901 395 Q HN 0.482 nan 8.270 nan 0.000 0.429 396 G N 0.636 109.475 108.800 0.064 0.000 2.440 396 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.218 396 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.218 396 G C 0.913 175.852 174.900 0.066 0.000 1.154 396 G CA 1.077 46.228 45.100 0.085 0.000 0.767 396 G HN 0.396 nan 8.290 nan 0.000 0.552 397 D N 0.445 120.880 120.400 0.059 0.000 2.178 397 D HA -0.026 4.613 4.640 -0.002 0.000 0.202 397 D C 2.402 178.731 176.300 0.047 0.000 0.974 397 D CA 0.760 54.786 54.000 0.044 0.000 0.841 397 D CB -0.108 40.716 40.800 0.040 0.000 0.953 397 D HN 0.300 nan 8.370 nan 0.000 0.478 398 K N 0.443 120.869 120.400 0.043 0.000 2.103 398 K HA -0.062 4.257 4.320 -0.002 0.000 0.204 398 K C 2.008 178.705 176.600 0.163 0.000 1.052 398 K CA 0.707 57.044 56.287 0.083 0.000 0.945 398 K CB 0.090 32.605 32.500 0.026 0.000 0.722 398 K HN 0.170 nan 8.250 nan 0.000 0.443 399 E N 0.430 120.737 120.200 0.178 0.000 2.106 399 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 399 E C 1.967 178.622 176.600 0.091 0.000 0.984 399 E CA 0.966 57.475 56.400 0.181 0.000 0.806 399 E CB -0.029 29.772 29.700 0.168 0.000 0.750 399 E HN 0.293 nan 8.360 nan 0.000 0.458 400 A N 1.321 124.182 122.820 0.067 0.000 1.902 400 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 400 A C 2.051 179.657 177.584 0.036 0.000 1.181 400 A CA 1.558 53.620 52.037 0.041 0.000 0.623 400 A CB -0.433 18.584 19.000 0.030 0.000 0.818 400 A HN 0.233 nan 8.150 nan 0.000 0.443 401 E N -0.373 119.853 120.200 0.044 0.000 2.153 401 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 401 E C 1.523 178.144 176.600 0.034 0.000 0.988 401 E CA 0.898 57.321 56.400 0.038 0.000 0.811 401 E CB -0.124 29.602 29.700 0.044 0.000 0.746 401 E HN 0.640 nan 8.360 nan 0.000 0.466 402 L N -0.885 120.364 121.223 0.043 0.000 2.567 402 L HA 0.208 4.547 4.340 -0.002 0.000 0.225 402 L C 1.300 178.173 176.870 0.005 0.000 1.119 402 L CA 0.374 55.227 54.840 0.022 0.000 0.871 402 L CB 0.415 42.485 42.059 0.018 0.000 1.036 402 L HN 0.338 nan 8.230 nan 0.000 0.459 403 G N 0.725 109.532 108.800 0.012 0.000 2.147 403 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.244 403 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.244 403 G C 0.116 175.015 174.900 -0.001 0.000 1.005 403 G CA -0.119 44.984 45.100 0.004 0.000 0.713 403 G HN 0.213 nan 8.290 nan 0.000 0.515 404 L N 0.913 122.138 121.223 0.004 0.000 2.421 404 L HA 0.534 4.873 4.340 -0.002 0.000 0.263 404 L C -0.478 176.398 176.870 0.011 0.000 1.122 404 L CA -2.009 52.830 54.840 -0.002 0.000 0.804 404 L CB 0.303 42.358 42.059 -0.006 0.000 1.150 404 L HN 0.064 nan 8.230 nan 0.000 0.457 413 T N -0.885 113.679 114.554 0.015 0.000 2.860 413 T HA 0.064 4.413 4.350 -0.002 0.000 0.299 413 T C 1.277 176.035 174.700 0.097 0.000 1.045 413 T CA 0.158 62.286 62.100 0.047 0.000 1.071 413 T CB 1.236 70.127 68.868 0.039 0.000 0.985 413 T HN 0.646 nan 8.240 nan 0.000 0.537 414 S N 1.012 116.778 115.700 0.111 0.000 2.423 414 S HA -0.120 4.349 4.470 -0.002 0.000 0.231 414 S C 1.901 176.595 174.600 0.156 0.000 1.014 414 S CA 1.113 59.407 58.200 0.156 0.000 0.965 414 S CB -1.253 62.047 63.200 0.166 0.000 0.785 414 S HN 0.801 nan 8.310 nan 0.000 0.495 415 T N 3.094 117.717 114.554 0.117 0.000 2.708 415 T HA 0.117 4.465 4.350 -0.002 0.000 0.266 415 T C 1.666 176.421 174.700 0.090 0.000 1.037 415 T CA 1.522 63.686 62.100 0.106 0.000 1.146 415 T CB -0.479 68.436 68.868 0.078 0.000 0.865 415 T HN 0.360 nan 8.240 nan 0.000 0.435 416 L N 0.655 121.924 121.223 0.076 0.000 2.156 416 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 416 L C 2.607 179.506 176.870 0.047 0.000 1.095 416 L CA 0.577 55.453 54.840 0.061 0.000 0.770 416 L CB -0.631 41.465 42.059 0.061 0.000 0.914 416 L HN 0.133 nan 8.230 nan 0.000 0.439 417 V N 0.310 120.262 119.914 0.062 0.000 2.358 417 V HA -0.261 3.857 4.120 -0.002 0.000 0.246 417 V C 2.792 178.794 176.094 -0.153 0.000 1.047 417 V CA 1.804 64.101 62.300 -0.005 0.000 1.035 417 V CB -0.779 31.082 31.823 0.063 0.000 0.658 417 V HN 0.466 nan 8.190 nan 0.000 0.452 418 A N -0.828 121.979 122.820 -0.022 0.000 1.902 418 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 418 A C 2.172 179.724 177.584 -0.053 0.000 1.181 418 A CA 1.912 53.954 52.037 0.008 0.000 0.623 418 A CB -0.474 18.730 19.000 0.339 0.000 0.818 418 A HN 0.614 nan 8.150 nan 0.000 0.443 419 Q N -0.394 119.412 119.800 0.011 0.000 2.084 419 Q HA -0.126 4.213 4.340 -0.002 0.000 0.202 419 Q C 2.451 178.446 176.000 -0.009 0.000 0.978 419 Q CA 1.740 57.557 55.803 0.023 0.000 0.844 419 Q CB -0.211 28.549 28.738 0.038 0.000 0.898 419 Q HN 0.636 nan 8.270 nan 0.000 0.426 420 S N 0.323 115.997 115.700 -0.044 0.000 2.382 420 S HA -0.157 4.312 4.470 -0.002 0.000 0.228 420 S C 1.847 176.421 174.600 -0.043 0.000 1.027 420 S CA 0.985 59.169 58.200 -0.027 0.000 0.991 420 S CB -0.066 63.108 63.200 -0.044 0.000 0.823 420 S HN 0.313 nan 8.310 nan 0.000 0.469 421 Q N 0.573 120.224 119.800 -0.248 0.000 2.137 421 Q HA 0.148 4.486 4.340 -0.002 0.000 0.198 421 Q C 2.195 178.163 176.000 -0.053 0.000 0.960 421 Q CA 0.787 56.410 55.803 -0.300 0.000 0.847 421 Q CB -0.479 27.569 28.738 -1.150 0.000 0.915 421 Q HN 0.540 nan 8.270 nan 0.000 0.448 422 I N 0.235 120.782 120.570 -0.037 0.000 2.208 422 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 422 I C 2.247 178.445 176.117 0.136 0.000 1.097 422 I CA 1.406 62.778 61.300 0.119 0.000 1.363 422 I CB -0.532 37.548 38.000 0.133 0.000 1.051 422 I HN 0.217 nan 8.210 nan 0.000 0.413 423 G N 0.179 109.054 108.800 0.126 0.000 2.402 423 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.216 423 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.216 423 G C 1.595 176.643 174.900 0.246 0.000 1.162 423 G CA 0.328 45.526 45.100 0.162 0.000 0.777 423 G HN 0.285 nan 8.290 nan 0.000 0.539 424 F N 1.392 121.396 119.950 0.090 0.000 2.126 424 F HA -0.006 4.520 4.527 -0.002 0.000 0.299 424 F C 2.476 178.322 175.800 0.077 0.000 1.096 424 F CA 1.062 59.112 58.000 0.084 0.000 1.255 424 F CB -0.183 38.837 39.000 0.032 0.000 0.997 424 F HN 0.090 nan 8.300 nan 0.000 0.479 425 I N -0.098 120.546 120.570 0.124 0.000 2.179 425 I HA -0.306 3.863 4.170 -0.002 0.000 0.242 425 I C 2.036 178.169 176.117 0.026 0.000 1.088 425 I CA 1.688 63.009 61.300 0.036 0.000 1.357 425 I CB -0.494 37.591 38.000 0.142 0.000 1.051 425 I HN 0.055 nan 8.210 nan 0.000 0.409 426 D N -0.148 120.318 120.400 0.110 0.000 2.149 426 D HA -0.133 4.506 4.640 -0.002 0.000 0.201 426 D C 1.877 178.301 176.300 0.206 0.000 0.972 426 D CA 1.291 55.380 54.000 0.148 0.000 0.835 426 D CB 0.002 40.898 40.800 0.158 0.000 0.966 426 D HN 0.310 nan 8.370 nan 0.000 0.476 427 F N -0.126 119.835 119.950 0.019 0.000 2.582 427 F HA 0.027 4.553 4.527 -0.002 0.000 0.290 427 F C 1.661 177.483 175.800 0.037 0.000 1.115 427 F CA 0.274 58.315 58.000 0.069 0.000 1.445 427 F CB 0.547 39.618 39.000 0.117 0.000 1.126 427 F HN -0.189 nan 8.300 nan 0.000 0.574 428 I N -1.217 119.204 120.570 -0.248 0.000 3.345 428 I HA 0.012 4.180 4.170 -0.002 0.000 0.258 428 I C 2.181 178.032 176.117 -0.444 0.000 1.134 428 I CA 0.697 61.661 61.300 -0.559 0.000 1.457 428 I CB -1.066 36.309 38.000 -1.041 0.000 1.425 428 I HN -0.139 nan 8.210 nan 0.000 0.461 429 V N 1.332 120.941 119.914 -0.508 0.000 2.270 429 V HA -0.176 3.942 4.120 -0.002 0.000 0.245 429 V C 2.591 178.620 176.094 -0.109 0.000 1.043 429 V CA 1.832 63.952 62.300 -0.300 0.000 1.014 429 V CB -0.576 31.055 31.823 -0.319 0.000 0.645 429 V HN 0.413 nan 8.190 nan 0.000 0.447 430 E N 0.514 120.676 120.200 -0.063 0.000 2.051 430 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 430 E C 0.108 176.746 176.600 0.064 0.000 0.991 430 E CA 2.017 58.448 56.400 0.053 0.000 0.799 430 E CB -1.228 28.569 29.700 0.162 0.000 0.748 430 E HN 0.441 nan 8.360 nan 0.000 0.449 431 P HA -0.065 nan 4.420 nan 0.000 0.217 431 P C 1.372 178.669 177.300 -0.005 0.000 1.150 431 P CA 1.767 64.892 63.100 0.041 0.000 0.832 431 P CB -0.176 31.533 31.700 0.015 0.000 0.787 432 T N -1.111 113.422 114.554 -0.035 0.000 2.708 432 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 432 T C 1.416 175.971 174.700 -0.242 0.000 1.037 432 T CA 1.321 63.354 62.100 -0.110 0.000 1.146 432 T CB -1.031 67.763 68.868 -0.122 0.000 0.865 432 T HN -0.016 nan 8.240 nan 0.000 0.435 433 F N 1.170 120.866 119.950 -0.423 0.000 2.234 433 F HA -0.028 4.497 4.527 -0.002 0.000 0.299 433 F C 2.876 178.457 175.800 -0.365 0.000 1.087 433 F CA 0.827 58.402 58.000 -0.709 0.000 1.340 433 F CB -0.588 37.427 39.000 -1.641 0.000 1.031 433 F HN 0.112 nan 8.300 nan 0.000 0.500 434 S N -0.267 115.464 115.700 0.052 0.000 2.356 434 S HA -0.134 4.334 4.470 -0.002 0.000 0.223 434 S C 2.222 176.949 174.600 0.212 0.000 1.032 434 S CA 1.476 59.888 58.200 0.353 0.000 1.005 434 S CB -0.537 62.858 63.200 0.326 0.000 0.867 434 S HN 0.087 nan 8.310 nan 0.000 0.449 435 V N 2.020 121.982 119.914 0.080 0.000 2.358 435 V HA -0.086 4.033 4.120 -0.002 0.000 0.246 435 V C 2.425 178.530 176.094 0.020 0.000 1.047 435 V CA 1.682 64.004 62.300 0.037 0.000 1.035 435 V CB -0.712 31.099 31.823 -0.020 0.000 0.658 435 V HN 0.507 nan 8.190 nan 0.000 0.452 436 L N 0.153 121.344 121.223 -0.054 0.000 2.046 436 L HA -0.145 4.193 4.340 -0.002 0.000 0.208 436 L C 2.400 179.357 176.870 0.144 0.000 1.077 436 L CA 2.457 57.245 54.840 -0.086 0.000 0.747 436 L CB -1.021 40.819 42.059 -0.365 0.000 0.896 436 L HN 0.335 nan 8.230 nan 0.000 0.432 437 T N -0.634 114.103 114.554 0.305 0.000 2.821 437 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 437 T C 1.455 176.327 174.700 0.287 0.000 1.046 437 T CA 1.352 63.734 62.100 0.470 0.000 1.139 437 T CB -0.329 68.997 68.868 0.764 0.000 0.871 437 T HN 0.375 nan 8.240 nan 0.000 0.454 438 D N 0.846 121.377 120.400 0.217 0.000 2.144 438 D HA -0.043 4.596 4.640 -0.002 0.000 0.199 438 D C 2.230 178.592 176.300 0.102 0.000 0.984 438 D CA 0.561 54.647 54.000 0.143 0.000 0.834 438 D CB -0.445 40.424 40.800 0.115 0.000 0.955 438 D HN 0.191 nan 8.370 nan 0.000 0.465 439 V N 1.310 121.278 119.914 0.089 0.000 2.343 439 V HA -0.230 3.888 4.120 -0.002 0.000 0.247 439 V C 2.502 178.642 176.094 0.076 0.000 1.051 439 V CA 1.761 64.097 62.300 0.060 0.000 1.036 439 V CB -0.728 31.111 31.823 0.027 0.000 0.654 439 V HN 0.182 nan 8.190 nan 0.000 0.451 440 A N 0.022 122.913 122.820 0.119 0.000 1.902 440 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 440 A C 2.195 179.799 177.584 0.034 0.000 1.181 440 A CA 2.048 54.128 52.037 0.071 0.000 0.623 440 A CB -0.502 18.510 19.000 0.020 0.000 0.818 440 A HN 0.569 nan 8.150 nan 0.000 0.443 441 E N 0.224 120.463 120.200 0.066 0.000 2.077 441 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 441 E C 1.967 178.591 176.600 0.040 0.000 0.989 441 E CA 1.911 58.345 56.400 0.056 0.000 0.800 441 E CB -0.228 29.520 29.700 0.080 0.000 0.746 441 E HN 0.598 nan 8.360 nan 0.000 0.452 442 K N -0.776 119.649 120.400 0.042 0.000 2.217 442 K HA 0.028 4.347 4.320 -0.002 0.000 0.202 442 K C 1.865 178.477 176.600 0.021 0.000 1.051 442 K CA 1.167 57.472 56.287 0.030 0.000 0.952 442 K CB 0.046 32.565 32.500 0.030 0.000 0.736 442 K HN 0.041 nan 8.250 nan 0.000 0.453 443 S N 0.042 115.755 115.700 0.021 0.000 2.421 443 S HA -0.065 4.403 4.470 -0.002 0.000 0.224 443 S C 1.657 176.263 174.600 0.010 0.000 1.035 443 S CA 0.916 59.125 58.200 0.014 0.000 0.953 443 S CB 0.452 63.662 63.200 0.017 0.000 0.810 443 S HN 0.357 nan 8.310 nan 0.000 0.497 444 V N 0.034 119.952 119.914 0.007 0.000 3.608 444 V HA 0.189 4.308 4.120 -0.002 0.000 0.269 444 V C 0.865 176.963 176.094 0.007 0.000 1.245 444 V CA 0.001 62.304 62.300 0.006 0.000 1.138 444 V CB -0.781 31.040 31.823 -0.004 0.000 0.841 444 V HN 0.352 nan 8.190 nan 0.000 0.451 474 P HA 0.206 nan 4.420 nan 0.000 0.272 474 P C -0.064 177.254 177.300 0.030 0.000 1.223 474 P CA -0.510 62.608 63.100 0.031 0.000 0.784 474 P CB 0.456 32.178 31.700 0.037 0.000 0.923 475 N N 2.358 121.078 118.700 0.033 0.000 2.447 475 N HA -0.018 4.721 4.740 -0.002 0.000 0.263 475 N C -1.561 173.972 175.510 0.038 0.000 1.226 475 N CA -1.073 51.995 53.050 0.030 0.000 0.906 475 N CB 0.736 39.238 38.487 0.025 0.000 1.060 475 N HN 0.140 nan 8.380 nan 0.000 0.468 476 P HA -0.116 nan 4.420 nan 0.000 0.216 476 P C 0.501 177.835 177.300 0.057 0.000 1.153 476 P CA 1.164 64.288 63.100 0.039 0.000 0.858 476 P CB 0.302 32.020 31.700 0.030 0.000 0.789 477 D N -0.991 119.441 120.400 0.053 0.000 2.144 477 D HA -0.094 4.544 4.640 -0.002 0.000 0.199 477 D C 1.962 178.328 176.300 0.111 0.000 0.984 477 D CA 0.989 55.030 54.000 0.068 0.000 0.834 477 D CB -0.667 40.148 40.800 0.025 0.000 0.955 477 D HN 0.025 nan 8.370 nan 0.000 0.465 478 V N 0.566 120.534 119.914 0.090 0.000 2.548 478 V HA -0.138 3.981 4.120 -0.002 0.000 0.249 478 V C 2.607 178.830 176.094 0.214 0.000 1.055 478 V CA 0.696 63.085 62.300 0.149 0.000 1.065 478 V CB -0.191 31.689 31.823 0.094 0.000 0.681 478 V HN 0.041 nan 8.190 nan 0.000 0.462 479 V N -0.170 119.821 119.914 0.129 0.000 2.343 479 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 479 V C 2.678 178.816 176.094 0.075 0.000 1.051 479 V CA 2.388 64.740 62.300 0.086 0.000 1.036 479 V CB -0.492 31.359 31.823 0.046 0.000 0.654 479 V HN 0.636 nan 8.190 nan 0.000 0.451 480 S N -0.682 115.083 115.700 0.108 0.000 2.383 480 S HA -0.196 4.273 4.470 -0.002 0.000 0.227 480 S C 1.941 176.636 174.600 0.159 0.000 1.026 480 S CA 1.651 59.910 58.200 0.098 0.000 0.981 480 S CB -0.451 62.821 63.200 0.121 0.000 0.818 480 S HN 0.581 nan 8.310 nan 0.000 0.472 481 F N 2.428 122.472 119.950 0.158 0.000 2.102 481 F HA 0.007 4.533 4.527 -0.002 0.000 0.298 481 F C 2.494 178.448 175.800 0.257 0.000 1.105 481 F CA 1.873 60.081 58.000 0.348 0.000 1.239 481 F CB -0.373 38.830 39.000 0.338 0.000 0.991 481 F HN 0.131 nan 8.300 nan 0.000 0.474 482 R N 0.414 120.981 120.500 0.113 0.000 2.073 482 R HA -0.183 4.156 4.340 -0.002 0.000 0.234 482 R C 2.544 178.381 176.300 -0.771 0.000 1.134 482 R CA 1.993 57.871 56.100 -0.370 0.000 0.952 482 R CB -0.621 29.628 30.300 -0.085 0.000 0.850 482 R HN 0.489 nan 8.270 nan 0.000 0.433 483 S N -0.776 114.679 115.700 -0.408 0.000 2.399 483 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 483 S C 1.852 176.169 174.600 -0.472 0.000 1.022 483 S CA 1.653 59.616 58.200 -0.395 0.000 0.983 483 S CB -0.402 62.666 63.200 -0.220 0.000 0.803 483 S HN 0.342 nan 8.310 nan 0.000 0.480 484 T N 1.964 116.208 114.554 -0.516 0.000 2.737 484 T HA -0.043 4.306 4.350 -0.002 0.000 0.265 484 T C 1.663 175.880 174.700 -0.804 0.000 1.038 484 T CA 1.351 63.032 62.100 -0.698 0.000 1.144 484 T CB -0.512 67.770 68.868 -0.977 0.000 0.866 484 T HN 0.861 nan 8.240 nan 0.000 0.434 485 W N 1.185 122.014 121.300 -0.784 0.000 2.476 485 W HA 0.080 4.739 4.660 -0.002 0.000 0.281 485 W C 1.479 177.777 176.519 -0.367 0.000 1.230 485 W CA 0.134 57.104 57.345 -0.625 0.000 1.287 485 W CB -1.248 27.943 29.460 -0.447 0.000 1.108 485 W HN -0.003 nan 8.180 nan 0.000 0.567 486 V N 2.257 121.724 119.914 -0.745 0.000 2.332 486 V HA -0.337 3.781 4.120 -0.002 0.000 0.248 486 V C 2.775 178.708 176.094 -0.268 0.000 1.055 486 V CA 2.732 64.699 62.300 -0.555 0.000 1.038 486 V CB -1.007 30.388 31.823 -0.714 0.000 0.651 486 V HN 0.142 nan 8.190 nan 0.000 0.450 487 K N -0.440 119.780 120.400 -0.299 0.000 2.057 487 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 487 K C 2.451 178.964 176.600 -0.146 0.000 1.050 487 K CA 1.051 57.216 56.287 -0.203 0.000 0.935 487 K CB -0.070 32.301 32.500 -0.215 0.000 0.715 487 K HN 0.212 nan 8.250 nan 0.000 0.439 488 R N 0.636 121.033 120.500 -0.172 0.000 2.081 488 R HA -0.078 4.261 4.340 -0.002 0.000 0.235 488 R C 2.233 178.513 176.300 -0.033 0.000 1.131 488 R CA 0.970 57.012 56.100 -0.097 0.000 0.960 488 R CB -0.506 29.716 30.300 -0.131 0.000 0.856 488 R HN 0.319 nan 8.270 nan 0.000 0.436 489 I N 1.160 121.715 120.570 -0.024 0.000 2.226 489 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 489 I C 2.062 178.205 176.117 0.044 0.000 1.100 489 I CA 1.354 62.669 61.300 0.025 0.000 1.374 489 I CB -0.601 37.454 38.000 0.092 0.000 1.057 489 I HN 0.093 nan 8.210 nan 0.000 0.413 490 Q N 0.640 120.445 119.800 0.008 0.000 2.123 490 Q HA -0.149 4.190 4.340 -0.002 0.000 0.199 490 Q C 2.098 178.097 176.000 -0.002 0.000 0.966 490 Q CA 1.284 57.090 55.803 0.006 0.000 0.845 490 Q CB -0.155 28.566 28.738 -0.028 0.000 0.907 490 Q HN 0.471 nan 8.270 nan 0.000 0.439 491 E N -0.202 119.985 120.200 -0.022 0.000 2.077 491 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 491 E C 1.621 178.194 176.600 -0.046 0.000 0.989 491 E CA 1.137 57.509 56.400 -0.046 0.000 0.800 491 E CB -0.130 29.546 29.700 -0.041 0.000 0.746 491 E HN 0.463 nan 8.360 nan 0.000 0.452 492 N N 0.412 119.147 118.700 0.058 0.000 2.216 492 N HA -0.112 4.627 4.740 -0.002 0.000 0.183 492 N C 1.798 177.435 175.510 0.213 0.000 1.017 492 N CA 0.422 53.580 53.050 0.180 0.000 0.861 492 N CB 0.083 38.739 38.487 0.281 0.000 0.986 492 N HN -0.032 nan 8.380 nan 0.000 0.428 493 K N 1.144 121.684 120.400 0.233 0.000 2.063 493 K HA -0.222 4.097 4.320 -0.002 0.000 0.208 493 K C 2.051 178.760 176.600 0.182 0.000 1.048 493 K CA 1.329 57.791 56.287 0.293 0.000 0.928 493 K CB 0.023 32.637 32.500 0.190 0.000 0.713 493 K HN 0.050 nan 8.250 nan 0.000 0.442 494 Q N 1.188 121.013 119.800 0.041 0.000 2.119 494 Q HA -0.101 4.238 4.340 -0.002 0.000 0.201 494 Q C 1.676 177.599 176.000 -0.129 0.000 0.972 494 Q CA 1.604 57.389 55.803 -0.030 0.000 0.847 494 Q CB 0.105 28.804 28.738 -0.066 0.000 0.903 494 Q HN 0.108 nan 8.270 nan 0.000 0.433 495 K N -0.834 119.371 120.400 -0.324 0.000 2.097 495 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 495 K C 1.926 178.258 176.600 -0.446 0.000 1.049 495 K CA 1.416 57.287 56.287 -0.693 0.000 0.933 495 K CB -0.397 31.101 32.500 -1.671 0.000 0.717 495 K HN 0.401 nan 8.250 nan 0.000 0.442 496 W N 1.523 122.815 121.300 -0.014 0.000 2.436 496 W HA -0.039 4.620 4.660 -0.002 0.000 0.284 496 W C 2.209 178.771 176.519 0.073 0.000 1.225 496 W CA 0.280 57.705 57.345 0.133 0.000 1.271 496 W CB 0.031 29.629 29.460 0.231 0.000 1.114 496 W HN 0.023 nan 8.180 nan 0.000 0.559 497 K N 0.526 121.078 120.400 0.252 0.000 2.148 497 K HA -0.165 4.154 4.320 -0.002 0.000 0.204 497 K C 1.591 178.246 176.600 0.093 0.000 1.050 497 K CA 1.432 57.811 56.287 0.154 0.000 0.942 497 K CB -0.186 32.375 32.500 0.102 0.000 0.724 497 K HN 0.234 nan 8.250 nan 0.000 0.446 498 E N 0.213 120.434 120.200 0.035 0.000 2.150 498 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 498 E C 1.968 178.591 176.600 0.037 0.000 0.985 498 E CA 0.722 57.120 56.400 -0.002 0.000 0.814 498 E CB 0.165 29.816 29.700 -0.082 0.000 0.752 498 E HN 0.172 nan 8.360 nan 0.000 0.466 499 R N 0.018 120.572 120.500 0.089 0.000 2.148 499 R HA 0.036 4.375 4.340 -0.002 0.000 0.223 499 R C 2.139 178.541 176.300 0.171 0.000 1.088 499 R CA 0.844 57.036 56.100 0.154 0.000 0.985 499 R CB -0.015 30.453 30.300 0.280 0.000 0.880 499 R HN 0.075 nan 8.270 nan 0.000 0.451 500 A N 0.736 123.662 122.820 0.177 0.000 2.016 500 A HA 0.056 4.375 4.320 -0.002 0.000 0.217 500 A C 2.134 179.776 177.584 0.096 0.000 1.162 500 A CA 1.376 53.501 52.037 0.146 0.000 0.662 500 A CB -0.114 18.976 19.000 0.149 0.000 0.812 500 A HN 0.340 nan 8.150 nan 0.000 0.450 501 A N -0.871 121.997 122.820 0.079 0.000 1.887 501 A HA 0.331 4.650 4.320 -0.002 0.000 0.210 501 A C 1.714 179.327 177.584 0.049 0.000 1.221 501 A CA 1.240 53.310 52.037 0.054 0.000 0.635 501 A CB -0.652 18.372 19.000 0.041 0.000 0.881 501 A HN 0.619 nan 8.150 nan 0.000 0.456 502 S N 0.000 115.729 115.700 0.048 0.000 2.498 502 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 502 S CA 0.000 58.225 58.200 0.042 0.000 1.107 502 S CB 0.000 63.215 63.200 0.025 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517