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 1ro9_1_B DATA FIRST_RESID 152 DATA SEQUENCE SISRFGVNTE NEDHLAKELE DLNKWGLNIF NVAGYSHNRP LTCIMYAIFQ DATA SEQUENCE ERDLLKTFRI SSDTFITYMM TLEDHYHSDV AYHNSLHAAD VAQSTHVLLS DATA SEQUENCE TPALDAVFTD LEILAAIFAA AIHDVDHPGV SNQFLINTNS ELALMYNDES DATA SEQUENCE VLENHHLAVG FKLLQEEHCD IFMNLTKKQR QTLRKMVIDM VLATDMSKHM DATA SEQUENCE SLLADLKTMV ETKKVTSSGV LLLDNYTDRI QVLRNMVHCA DLSNPTKSLE DATA SEQUENCE LYRQWTDRIM EEFFQQGDKE RERGMEISPM CDKHTASVEK SQVGFIDYIV DATA SEQUENCE HPLWETWADL VQPDAQDILD TLEDNRNWYQ SMIPQAP 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 152 S HA 0.000 nan 4.470 nan 0.000 0.327 152 S C 0.000 174.635 174.600 0.058 0.000 1.055 152 S CA 0.000 58.226 58.200 0.043 0.000 1.107 152 S CB 0.000 63.213 63.200 0.021 0.000 0.593 153 I N 3.362 124.037 120.570 0.175 0.000 3.241 153 I HA -0.000 4.170 4.170 0.000 0.000 0.280 153 I C 1.867 178.154 176.117 0.283 0.000 1.320 153 I CA 1.198 62.675 61.300 0.295 0.000 1.413 153 I CB -0.150 37.992 38.000 0.237 0.000 1.060 153 I HN 0.418 nan 8.210 nan 0.000 0.500 154 S N -0.421 115.368 115.700 0.148 0.000 2.439 154 S HA 0.012 4.482 4.470 0.000 0.000 0.224 154 S C 2.007 176.639 174.600 0.054 0.000 1.029 154 S CA -0.057 58.205 58.200 0.104 0.000 0.946 154 S CB -0.433 62.800 63.200 0.055 0.000 0.797 154 S HN 0.460 nan 8.310 nan 0.000 0.504 155 R N -0.011 120.450 120.500 -0.064 0.000 2.377 155 R HA 0.090 4.430 4.340 0.000 0.000 0.207 155 R C 0.685 176.812 176.300 -0.288 0.000 1.075 155 R CA 0.910 56.883 56.100 -0.212 0.000 1.035 155 R CB -0.490 29.602 30.300 -0.346 0.000 0.857 155 R HN 0.464 nan 8.270 nan 0.000 0.475 156 F N -0.440 119.506 119.950 -0.006 0.000 2.664 156 F HA 0.202 4.729 4.527 -0.000 0.000 0.296 156 F C 1.926 177.809 175.800 0.137 0.000 1.125 156 F CA 0.656 58.682 58.000 0.043 0.000 1.444 156 F CB 0.122 39.142 39.000 0.033 0.000 1.114 156 F HN 0.153 nan 8.300 nan 0.000 0.576 157 G N 0.866 109.810 108.800 0.241 0.000 2.200 157 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 157 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 157 G C 0.296 175.419 174.900 0.373 0.000 0.993 157 G CA 0.338 45.569 45.100 0.219 0.000 0.701 157 G HN 0.180 nan 8.290 nan 0.000 0.524 158 V N 0.532 120.629 119.914 0.305 0.000 2.617 158 V HA 0.064 4.184 4.120 0.000 0.000 0.304 158 V C 1.731 177.912 176.094 0.145 0.000 1.040 158 V CA 0.747 63.144 62.300 0.161 0.000 1.149 158 V CB 0.967 32.834 31.823 0.073 0.000 0.914 158 V HN 0.453 nan 8.190 nan 0.000 0.487 159 N N 3.021 121.797 118.700 0.127 0.000 2.289 159 N HA -0.142 4.598 4.740 0.000 0.000 0.184 159 N C 1.026 176.562 175.510 0.042 0.000 1.016 159 N CA 1.830 54.937 53.050 0.095 0.000 0.872 159 N CB 0.083 38.624 38.487 0.090 0.000 0.973 159 N HN 1.005 nan 8.380 nan 0.000 0.433 160 T N -2.647 111.914 114.554 0.012 0.000 5.723 160 T HA -0.152 4.198 4.350 0.000 0.000 0.271 160 T C 0.658 175.325 174.700 -0.055 0.000 2.203 160 T CA 0.947 63.037 62.100 -0.016 0.000 3.766 160 T CB -1.478 67.389 68.868 -0.002 0.000 0.565 160 T HN 0.578 nan 8.240 nan 0.000 0.741 161 E N 2.759 122.924 120.200 -0.058 0.000 2.478 161 E HA 0.014 4.364 4.350 0.000 0.000 0.194 161 E C 0.917 177.407 176.600 -0.183 0.000 1.045 161 E CA 1.494 57.832 56.400 -0.104 0.000 0.868 161 E CB -0.326 29.335 29.700 -0.064 0.000 0.885 161 E HN 0.796 nan 8.360 nan 0.000 0.505 162 N N 0.066 118.680 118.700 -0.143 0.000 2.184 162 N HA 0.035 4.775 4.740 0.000 0.000 0.206 162 N C 1.242 176.636 175.510 -0.195 0.000 1.151 162 N CA -0.218 52.712 53.050 -0.201 0.000 0.878 162 N CB 0.244 38.688 38.487 -0.072 0.000 1.014 162 N HN -0.060 nan 8.380 nan 0.000 0.512 163 E N 1.437 121.558 120.200 -0.132 0.000 2.051 163 E HA -0.154 4.196 4.350 0.000 0.000 0.192 163 E C 0.583 177.116 176.600 -0.112 0.000 0.991 163 E CA 1.142 57.485 56.400 -0.094 0.000 0.799 163 E CB -0.093 29.571 29.700 -0.060 0.000 0.748 163 E HN 0.446 nan 8.360 nan 0.000 0.449 164 D N -0.460 119.850 120.400 -0.149 0.000 2.117 164 D HA -0.124 4.516 4.640 0.000 0.000 0.198 164 D C 1.947 178.178 176.300 -0.115 0.000 0.982 164 D CA 0.910 54.829 54.000 -0.134 0.000 0.828 164 D CB -0.423 40.274 40.800 -0.173 0.000 0.967 164 D HN 0.437 nan 8.370 nan 0.000 0.464 165 H N 0.006 118.884 119.070 -0.319 0.000 2.270 165 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 165 H C 2.190 177.256 175.328 -0.437 0.000 1.077 165 H CA 0.584 56.310 56.048 -0.537 0.000 1.294 165 H CB 0.011 29.076 29.762 -1.161 0.000 1.371 165 H HN -0.016 nan 8.280 nan 0.000 0.491 166 L N 1.001 122.070 121.223 -0.257 0.000 2.042 166 L HA -0.157 4.183 4.340 0.000 0.000 0.210 166 L C 2.408 179.273 176.870 -0.009 0.000 1.076 166 L CA 1.854 56.679 54.840 -0.026 0.000 0.749 166 L CB -0.791 41.262 42.059 -0.009 0.000 0.893 166 L HN 0.253 nan 8.230 nan 0.000 0.432 167 A N -1.053 121.744 122.820 -0.039 0.000 1.969 167 A HA -0.170 4.150 4.320 0.000 0.000 0.218 167 A C 2.371 179.954 177.584 -0.001 0.000 1.169 167 A CA 1.512 53.537 52.037 -0.021 0.000 0.635 167 A CB -0.542 18.440 19.000 -0.029 0.000 0.810 167 A HN 0.372 nan 8.150 nan 0.000 0.445 168 K N 0.029 120.430 120.400 0.002 0.000 2.025 168 K HA -0.111 4.209 4.320 0.000 0.000 0.207 168 K C 1.747 178.371 176.600 0.040 0.000 1.049 168 K CA 1.377 57.678 56.287 0.023 0.000 0.933 168 K CB -0.250 32.275 32.500 0.041 0.000 0.714 168 K HN 0.424 nan 8.250 nan 0.000 0.438 169 E N 0.949 121.185 120.200 0.060 0.000 2.110 169 E HA -0.139 4.211 4.350 0.000 0.000 0.193 169 E C 1.967 178.602 176.600 0.058 0.000 0.988 169 E CA 0.700 57.149 56.400 0.082 0.000 0.804 169 E CB -0.155 29.633 29.700 0.147 0.000 0.745 169 E HN 0.337 nan 8.360 nan 0.000 0.458 170 L N 0.876 122.125 121.223 0.044 0.000 2.622 170 L HA -0.063 4.277 4.340 0.000 0.000 0.233 170 L C 1.942 178.834 176.870 0.038 0.000 1.156 170 L CA 0.377 55.237 54.840 0.034 0.000 0.866 170 L CB -0.276 41.791 42.059 0.014 0.000 0.980 170 L HN 0.070 nan 8.230 nan 0.000 0.448 171 E N 0.137 120.360 120.200 0.039 0.000 2.208 171 E HA -0.156 4.194 4.350 0.000 0.000 0.193 171 E C 0.741 177.373 176.600 0.053 0.000 0.988 171 E CA 0.742 57.166 56.400 0.040 0.000 0.828 171 E CB 0.173 29.894 29.700 0.035 0.000 0.763 171 E HN 0.502 nan 8.360 nan 0.000 0.478 172 D N 0.473 120.908 120.400 0.059 0.000 2.325 172 D HA -0.025 4.615 4.640 0.000 0.000 0.225 172 D C 1.645 178.001 176.300 0.094 0.000 1.096 172 D CA -0.036 54.008 54.000 0.073 0.000 0.844 172 D CB 0.358 41.199 40.800 0.067 0.000 0.925 172 D HN 0.086 nan 8.370 nan 0.000 0.513 173 L N 1.496 122.777 121.223 0.096 0.000 2.103 173 L HA -0.218 4.122 4.340 0.000 0.000 0.215 173 L C 1.155 178.162 176.870 0.229 0.000 1.080 173 L CA 1.707 56.627 54.840 0.134 0.000 0.764 173 L CB -0.325 41.797 42.059 0.105 0.000 0.890 173 L HN -0.022 nan 8.230 nan 0.000 0.435 174 N N -0.497 118.315 118.700 0.187 0.000 2.268 174 N HA 0.065 4.805 4.740 0.000 0.000 0.204 174 N C -0.260 175.322 175.510 0.120 0.000 1.124 174 N CA 0.228 53.364 53.050 0.143 0.000 0.838 174 N CB 0.247 38.792 38.487 0.096 0.000 0.994 174 N HN 0.479 nan 8.380 nan 0.000 0.489 175 K N -0.618 119.870 120.400 0.146 0.000 2.203 175 K HA 0.163 4.483 4.320 0.000 0.000 0.251 175 K C 0.320 177.065 176.600 0.242 0.000 0.944 175 K CA -0.790 55.600 56.287 0.172 0.000 0.829 175 K CB 1.956 34.533 32.500 0.129 0.000 1.125 175 K HN 0.040 nan 8.250 nan 0.000 0.430 176 W N 2.014 123.330 121.300 0.027 0.000 2.425 176 W HA -0.074 4.586 4.660 -0.000 0.000 0.277 176 W C 0.942 177.479 176.519 0.029 0.000 1.231 176 W CA 1.388 58.744 57.345 0.020 0.000 1.248 176 W CB 0.371 29.828 29.460 -0.005 0.000 1.117 176 W HN 0.874 nan 8.180 nan 0.000 0.568 177 G N 0.943 109.852 108.800 0.183 0.000 3.026 177 G HA2 0.000 3.960 3.960 0.000 0.000 0.208 177 G HA3 0.000 3.960 3.960 0.000 0.000 0.208 177 G C 0.373 175.301 174.900 0.046 0.000 1.169 177 G CA -0.487 44.666 45.100 0.088 0.000 0.788 177 G HN 0.114 nan 8.290 nan 0.000 0.533 178 L N 0.522 121.766 121.223 0.036 0.000 2.506 178 L HA 0.162 4.502 4.340 0.000 0.000 0.281 178 L C -0.194 176.686 176.870 0.017 0.000 1.228 178 L CA -0.293 54.565 54.840 0.030 0.000 0.850 178 L CB 0.653 42.730 42.059 0.031 0.000 1.110 178 L HN -0.003 nan 8.230 nan 0.000 0.496 179 N N 4.407 123.125 118.700 0.030 0.000 2.621 179 N HA 0.074 4.814 4.740 0.000 0.000 0.237 179 N C 0.632 176.145 175.510 0.004 0.000 0.997 179 N CA -0.323 52.756 53.050 0.049 0.000 0.918 179 N CB 1.022 39.543 38.487 0.058 0.000 1.122 179 N HN 0.742 nan 8.380 nan 0.000 0.510 180 I N 3.404 123.934 120.570 -0.067 0.000 2.454 180 I HA -0.117 4.053 4.170 0.000 0.000 0.254 180 I C 1.168 177.137 176.117 -0.248 0.000 1.156 180 I CA 1.218 62.419 61.300 -0.165 0.000 1.433 180 I CB -0.175 37.704 38.000 -0.201 0.000 1.082 180 I HN 0.399 nan 8.210 nan 0.000 0.432 181 F N 0.784 120.640 119.950 -0.157 0.000 2.095 181 F HA -0.239 4.288 4.527 0.000 0.000 0.298 181 F C 2.390 178.039 175.800 -0.252 0.000 1.104 181 F CA 1.610 59.468 58.000 -0.236 0.000 1.232 181 F CB -1.070 37.749 39.000 -0.300 0.000 0.987 181 F HN 0.166 nan 8.300 nan 0.000 0.475 182 N N 0.271 118.930 118.700 -0.067 0.000 2.188 182 N HA -0.115 4.625 4.740 0.000 0.000 0.184 182 N C 2.130 177.436 175.510 -0.340 0.000 1.018 182 N CA 1.228 54.096 53.050 -0.304 0.000 0.858 182 N CB -0.747 37.630 38.487 -0.182 0.000 0.989 182 N HN 0.124 nan 8.380 nan 0.000 0.426 183 V N 1.871 121.718 119.914 -0.111 0.000 2.332 183 V HA -0.219 3.901 4.120 0.000 0.000 0.248 183 V C 2.470 178.524 176.094 -0.067 0.000 1.055 183 V CA 1.881 64.164 62.300 -0.028 0.000 1.038 183 V CB -0.937 30.873 31.823 -0.020 0.000 0.651 183 V HN 0.298 nan 8.190 nan 0.000 0.450 184 A N 0.410 123.161 122.820 -0.114 0.000 1.930 184 A HA -0.032 4.288 4.320 0.000 0.000 0.217 184 A C 2.381 179.898 177.584 -0.111 0.000 1.175 184 A CA 1.682 53.665 52.037 -0.091 0.000 0.627 184 A CB -1.057 17.881 19.000 -0.104 0.000 0.815 184 A HN 0.538 nan 8.150 nan 0.000 0.443 185 G N -2.232 106.432 108.800 -0.226 0.000 2.471 185 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 185 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 185 G C 1.063 175.812 174.900 -0.253 0.000 1.125 185 G CA 0.917 45.842 45.100 -0.291 0.000 0.775 185 G HN 0.546 nan 8.290 nan 0.000 0.548 186 Y N 0.498 120.753 120.300 -0.075 0.000 2.458 186 Y HA 0.249 4.799 4.550 -0.000 0.000 0.256 186 Y C 1.692 177.499 175.900 -0.154 0.000 1.159 186 Y CA -0.532 57.508 58.100 -0.100 0.000 1.261 186 Y CB 0.310 38.741 38.460 -0.049 0.000 1.119 186 Y HN 0.206 nan 8.280 nan 0.000 0.524 187 S N -1.445 114.251 115.700 -0.005 0.000 2.751 187 S HA 0.179 4.649 4.470 0.000 0.000 0.247 187 S C -0.537 174.111 174.600 0.079 0.000 1.103 187 S CA -0.449 57.759 58.200 0.014 0.000 1.090 187 S CB -0.809 62.429 63.200 0.064 0.000 0.928 187 S HN 0.390 nan 8.310 nan 0.000 0.502 188 H N 1.778 120.904 119.070 0.094 0.000 2.604 188 H HA -0.177 4.379 4.556 -0.000 0.000 0.321 188 H C 0.630 175.983 175.328 0.042 0.000 1.132 188 H CA 1.133 57.219 56.048 0.064 0.000 1.129 188 H CB -1.938 27.865 29.762 0.069 0.000 1.526 188 H HN 0.845 nan 8.280 nan 0.000 0.415 189 N N -0.073 118.681 118.700 0.090 0.000 2.727 189 N HA -0.208 4.532 4.740 0.000 0.000 0.249 189 N C -0.410 175.130 175.510 0.050 0.000 1.048 189 N CA 0.887 53.964 53.050 0.045 0.000 0.714 189 N CB -0.158 38.352 38.487 0.039 0.000 0.959 189 N HN 0.375 nan 8.380 nan 0.000 0.544 190 R N -0.281 120.265 120.500 0.078 0.000 2.834 190 R HA 0.258 4.598 4.340 0.000 0.000 0.362 190 R C -1.761 174.590 176.300 0.085 0.000 1.147 190 R CA -1.143 55.011 56.100 0.090 0.000 1.125 190 R CB 0.534 30.934 30.300 0.166 0.000 1.361 190 R HN 0.358 nan 8.270 nan 0.000 0.598 191 P HA -0.162 nan 4.420 nan 0.000 0.220 191 P C 1.286 178.577 177.300 -0.014 0.000 1.148 191 P CA 0.634 63.724 63.100 -0.017 0.000 0.803 191 P CB 0.487 32.139 31.700 -0.080 0.000 0.782 192 L N 0.160 121.356 121.223 -0.045 0.000 2.044 192 L HA -0.029 4.311 4.340 0.000 0.000 0.205 192 L C 2.294 179.184 176.870 0.033 0.000 1.075 192 L CA 2.240 57.045 54.840 -0.060 0.000 0.747 192 L CB -1.649 40.313 42.059 -0.162 0.000 0.903 192 L HN -0.115 nan 8.230 nan 0.000 0.435 193 T N -1.443 113.154 114.554 0.071 0.000 2.821 193 T HA -0.213 4.137 4.350 0.000 0.000 0.267 193 T C 2.045 176.968 174.700 0.372 0.000 1.046 193 T CA 1.385 63.576 62.100 0.152 0.000 1.139 193 T CB -0.780 68.139 68.868 0.085 0.000 0.871 193 T HN 0.600 nan 8.240 nan 0.000 0.454 194 C N 0.866 120.368 119.300 0.337 0.000 2.432 194 C HA -0.023 4.437 4.460 0.000 0.000 0.277 194 C C 2.514 177.588 174.990 0.141 0.000 1.249 194 C CA 0.333 59.439 59.018 0.147 0.000 1.725 194 C CB -1.276 26.456 27.740 -0.012 0.000 2.028 194 C HN 0.487 nan 8.230 nan 0.000 0.477 195 I N 0.635 121.271 120.570 0.110 0.000 2.353 195 I HA -0.089 4.081 4.170 0.000 0.000 0.248 195 I C 2.353 178.564 176.117 0.156 0.000 1.119 195 I CA 1.608 62.960 61.300 0.088 0.000 1.417 195 I CB -0.396 37.626 38.000 0.037 0.000 1.078 195 I HN 0.272 nan 8.210 nan 0.000 0.421 196 M N -1.349 118.391 119.600 0.233 0.000 2.229 196 M HA -0.220 4.260 4.480 0.000 0.000 0.264 196 M C 2.252 178.848 176.300 0.493 0.000 1.063 196 M CA 1.552 57.070 55.300 0.363 0.000 1.114 196 M CB -1.212 31.580 32.600 0.320 0.000 1.387 196 M HN 0.295 nan 8.290 nan 0.000 0.420 197 Y N 1.133 121.655 120.300 0.371 0.000 2.133 197 Y HA -0.099 4.451 4.550 -0.000 0.000 0.287 197 Y C 2.455 178.437 175.900 0.136 0.000 1.134 197 Y CA 1.758 60.052 58.100 0.323 0.000 1.133 197 Y CB -0.680 38.016 38.460 0.393 0.000 0.987 197 Y HN 0.193 nan 8.280 nan 0.000 0.502 198 A N 0.388 123.260 122.820 0.085 0.000 1.908 198 A HA -0.205 4.115 4.320 0.000 0.000 0.218 198 A C 2.367 179.896 177.584 -0.091 0.000 1.181 198 A CA 2.126 54.126 52.037 -0.062 0.000 0.627 198 A CB -1.210 17.782 19.000 -0.014 0.000 0.818 198 A HN 0.568 nan 8.150 nan 0.000 0.445 199 I N -2.072 118.474 120.570 -0.041 0.000 2.179 199 I HA -0.226 3.944 4.170 0.000 0.000 0.242 199 I C 2.254 178.325 176.117 -0.077 0.000 1.088 199 I CA 1.298 62.486 61.300 -0.186 0.000 1.357 199 I CB -0.388 37.543 38.000 -0.115 0.000 1.051 199 I HN 0.275 nan 8.210 nan 0.000 0.409 200 F N 1.255 121.080 119.950 -0.209 0.000 2.171 200 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 200 F C 2.697 178.344 175.800 -0.254 0.000 1.090 200 F CA 1.400 59.247 58.000 -0.254 0.000 1.293 200 F CB -0.722 37.962 39.000 -0.527 0.000 1.013 200 F HN 0.104 nan 8.300 nan 0.000 0.486 201 Q N -0.392 119.313 119.800 -0.158 0.000 2.016 201 Q HA -0.246 4.094 4.340 0.000 0.000 0.200 201 Q C 2.141 178.069 176.000 -0.120 0.000 0.978 201 Q CA 1.659 57.345 55.803 -0.195 0.000 0.833 201 Q CB -0.414 28.139 28.738 -0.309 0.000 0.895 201 Q HN 0.247 nan 8.270 nan 0.000 0.427 202 E N 1.259 121.394 120.200 -0.107 0.000 2.147 202 E HA -0.214 4.136 4.350 0.000 0.000 0.199 202 E C 1.126 177.715 176.600 -0.019 0.000 1.005 202 E CA 1.520 57.891 56.400 -0.048 0.000 0.810 202 E CB 0.047 29.723 29.700 -0.040 0.000 0.736 202 E HN 0.162 nan 8.360 nan 0.000 0.460 203 R N -0.252 120.215 120.500 -0.055 0.000 2.427 203 R HA 0.105 4.445 4.340 0.000 0.000 0.262 203 R C -0.060 176.195 176.300 -0.075 0.000 0.943 203 R CA 0.560 56.636 56.100 -0.041 0.000 1.081 203 R CB 0.101 30.369 30.300 -0.054 0.000 1.166 203 R HN 0.124 nan 8.270 nan 0.000 0.534 204 D N 0.524 120.876 120.400 -0.081 0.000 2.737 204 D HA -0.199 4.441 4.640 0.000 0.000 0.233 204 D C 0.457 176.707 176.300 -0.084 0.000 1.155 204 D CA 0.408 54.361 54.000 -0.077 0.000 0.667 204 D CB -0.703 40.059 40.800 -0.064 0.000 1.060 204 D HN 0.292 nan 8.370 nan 0.000 0.427 205 L N -0.575 120.586 121.223 -0.104 0.000 2.156 205 L HA -0.069 4.271 4.340 0.000 0.000 0.208 205 L C 2.440 179.391 176.870 0.134 0.000 1.095 205 L CA 0.511 55.327 54.840 -0.040 0.000 0.770 205 L CB -0.233 41.596 42.059 -0.383 0.000 0.914 205 L HN 0.334 nan 8.230 nan 0.000 0.439 206 L N -0.352 120.928 121.223 0.095 0.000 2.017 206 L HA -0.237 4.103 4.340 0.000 0.000 0.208 206 L C 2.584 179.501 176.870 0.077 0.000 1.073 206 L CA 1.521 56.431 54.840 0.116 0.000 0.745 206 L CB -0.503 41.575 42.059 0.032 0.000 0.894 206 L HN 0.220 nan 8.230 nan 0.000 0.432 207 K N -0.472 119.932 120.400 0.007 0.000 2.001 207 K HA -0.108 4.212 4.320 0.000 0.000 0.208 207 K C 2.085 178.637 176.600 -0.079 0.000 1.048 207 K CA 1.790 58.063 56.287 -0.024 0.000 0.932 207 K CB -0.403 32.071 32.500 -0.043 0.000 0.715 207 K HN 0.198 nan 8.250 nan 0.000 0.437 208 T N 0.780 115.228 114.554 -0.176 0.000 2.721 208 T HA -0.154 4.196 4.350 0.000 0.000 0.268 208 T C 1.059 175.415 174.700 -0.573 0.000 1.038 208 T CA 1.458 63.302 62.100 -0.427 0.000 1.145 208 T CB -0.183 68.296 68.868 -0.648 0.000 0.858 208 T HN 0.102 nan 8.240 nan 0.000 0.459 209 F N 0.289 120.259 119.950 0.032 0.000 2.654 209 F HA 0.438 4.965 4.527 -0.000 0.000 0.303 209 F C 0.805 176.642 175.800 0.061 0.000 1.099 209 F CA -0.846 57.190 58.000 0.059 0.000 1.270 209 F CB -0.182 38.877 39.000 0.099 0.000 1.024 209 F HN -0.140 nan 8.300 nan 0.000 0.548 210 R N 0.840 121.420 120.500 0.135 0.000 3.333 210 R HA -0.187 4.153 4.340 0.000 0.000 0.256 210 R C -0.846 175.530 176.300 0.127 0.000 1.010 210 R CA 0.336 56.497 56.100 0.102 0.000 0.680 210 R CB -2.424 27.925 30.300 0.082 0.000 1.102 210 R HN 0.301 nan 8.270 nan 0.000 0.440 211 I N 1.245 121.907 120.570 0.154 0.000 2.312 211 I HA 0.126 4.296 4.170 0.000 0.000 0.290 211 I C 1.090 177.281 176.117 0.123 0.000 1.008 211 I CA -0.535 60.854 61.300 0.147 0.000 1.226 211 I CB 1.529 39.648 38.000 0.199 0.000 1.371 211 I HN 0.213 nan 8.210 nan 0.000 0.468 212 S N 3.520 119.279 115.700 0.099 0.000 2.584 212 S HA 0.128 4.598 4.470 0.000 0.000 0.270 212 S C 1.130 175.818 174.600 0.146 0.000 1.346 212 S CA -0.618 57.636 58.200 0.091 0.000 1.018 212 S CB 1.416 64.643 63.200 0.046 0.000 0.899 212 S HN 0.614 nan 8.310 nan 0.000 0.542 213 S N 1.264 117.059 115.700 0.159 0.000 2.368 213 S HA -0.120 4.350 4.470 0.000 0.000 0.225 213 S C 1.477 176.181 174.600 0.173 0.000 1.030 213 S CA 1.376 59.724 58.200 0.247 0.000 0.999 213 S CB -0.615 62.737 63.200 0.254 0.000 0.844 213 S HN 0.797 nan 8.310 nan 0.000 0.459 214 D N 1.177 121.625 120.400 0.080 0.000 2.104 214 D HA -0.085 4.555 4.640 0.000 0.000 0.194 214 D C 2.057 178.373 176.300 0.027 0.000 0.994 214 D CA 1.449 55.460 54.000 0.018 0.000 0.830 214 D CB -0.824 39.958 40.800 -0.030 0.000 0.959 214 D HN 0.331 nan 8.370 nan 0.000 0.452 215 T N 0.737 115.318 114.554 0.044 0.000 2.746 215 T HA -0.153 4.197 4.350 0.000 0.000 0.267 215 T C 1.728 176.475 174.700 0.077 0.000 1.039 215 T CA 0.683 62.814 62.100 0.052 0.000 1.142 215 T CB -0.478 68.414 68.868 0.040 0.000 0.866 215 T HN 0.089 nan 8.240 nan 0.000 0.444 216 F N 1.602 121.543 119.950 -0.016 0.000 2.075 216 F HA -0.012 4.515 4.527 -0.000 0.000 0.297 216 F C 2.013 177.801 175.800 -0.020 0.000 1.113 216 F CA 1.034 59.015 58.000 -0.031 0.000 1.218 216 F CB -0.398 38.599 39.000 -0.005 0.000 0.984 216 F HN 0.074 nan 8.300 nan 0.000 0.472 217 I N -0.721 119.842 120.570 -0.011 0.000 2.315 217 I HA -0.285 3.885 4.170 0.000 0.000 0.248 217 I C 2.168 178.146 176.117 -0.232 0.000 1.117 217 I CA 1.541 62.717 61.300 -0.207 0.000 1.404 217 I CB -0.848 36.995 38.000 -0.261 0.000 1.071 217 I HN 0.160 nan 8.210 nan 0.000 0.419 218 T N 0.064 114.542 114.554 -0.127 0.000 2.708 218 T HA -0.244 4.106 4.350 0.000 0.000 0.266 218 T C 1.781 176.408 174.700 -0.121 0.000 1.037 218 T CA 1.555 63.599 62.100 -0.094 0.000 1.146 218 T CB -0.424 68.447 68.868 0.005 0.000 0.865 218 T HN 0.359 nan 8.240 nan 0.000 0.435 219 Y N 1.476 121.643 120.300 -0.223 0.000 2.114 219 Y HA -0.140 4.410 4.550 0.000 0.000 0.284 219 Y C 2.297 178.025 175.900 -0.287 0.000 1.143 219 Y CA 1.308 59.260 58.100 -0.247 0.000 1.135 219 Y CB -0.311 37.971 38.460 -0.297 0.000 0.980 219 Y HN 0.010 nan 8.280 nan 0.000 0.499 220 M N -0.483 118.867 119.600 -0.416 0.000 2.080 220 M HA -0.250 4.230 4.480 0.000 0.000 0.260 220 M C 2.070 178.173 176.300 -0.329 0.000 1.068 220 M CA 1.559 56.597 55.300 -0.436 0.000 1.109 220 M CB -1.073 31.225 32.600 -0.504 0.000 1.342 220 M HN 0.394 nan 8.290 nan 0.000 0.405 221 M N -0.592 118.837 119.600 -0.284 0.000 2.279 221 M HA -0.118 4.362 4.480 0.000 0.000 0.264 221 M C 1.999 178.199 176.300 -0.166 0.000 1.062 221 M CA 1.412 56.589 55.300 -0.205 0.000 1.099 221 M CB -1.558 30.913 32.600 -0.215 0.000 1.394 221 M HN 0.281 nan 8.290 nan 0.000 0.426 222 T N 1.052 115.466 114.554 -0.234 0.000 2.809 222 T HA -0.065 4.285 4.350 0.000 0.000 0.260 222 T C 1.825 176.418 174.700 -0.178 0.000 1.039 222 T CA 0.868 62.860 62.100 -0.180 0.000 1.141 222 T CB -0.295 68.421 68.868 -0.253 0.000 0.869 222 T HN 0.269 nan 8.240 nan 0.000 0.437 223 L N 1.661 122.619 121.223 -0.441 0.000 1.989 223 L HA -0.088 4.252 4.340 0.000 0.000 0.211 223 L C 2.443 179.313 176.870 -0.000 0.000 1.071 223 L CA 2.102 56.722 54.840 -0.368 0.000 0.749 223 L CB -0.609 41.125 42.059 -0.542 0.000 0.890 223 L HN 0.288 nan 8.230 nan 0.000 0.431 224 E N -0.961 119.245 120.200 0.011 0.000 2.153 224 E HA -0.290 4.060 4.350 0.000 0.000 0.194 224 E C 1.675 178.378 176.600 0.172 0.000 0.988 224 E CA 1.427 57.911 56.400 0.140 0.000 0.811 224 E CB -0.170 29.528 29.700 -0.004 0.000 0.746 224 E HN 0.594 nan 8.360 nan 0.000 0.466 225 D N -0.992 119.464 120.400 0.094 0.000 2.310 225 D HA -0.098 4.542 4.640 0.000 0.000 0.212 225 D C 0.702 177.022 176.300 0.033 0.000 0.965 225 D CA 0.721 54.755 54.000 0.058 0.000 0.879 225 D CB 0.059 40.869 40.800 0.017 0.000 0.921 225 D HN 0.287 nan 8.370 nan 0.000 0.510 226 H N -1.843 117.226 119.070 -0.003 0.000 2.526 226 H HA 0.194 4.750 4.556 0.000 0.000 0.274 226 H C -0.582 174.748 175.328 0.004 0.000 0.999 226 H CA 0.031 56.063 56.048 -0.026 0.000 1.157 226 H CB -0.147 29.548 29.762 -0.111 0.000 1.407 226 H HN 0.119 nan 8.280 nan 0.000 0.568 227 Y N 0.592 120.984 120.300 0.153 0.000 2.323 227 Y HA 0.173 4.723 4.550 0.000 0.000 0.331 227 Y C 0.398 176.446 175.900 0.246 0.000 1.092 227 Y CA -0.625 57.569 58.100 0.158 0.000 1.150 227 Y CB 0.642 39.126 38.460 0.040 0.000 1.200 227 Y HN 0.247 nan 8.280 nan 0.000 0.472 228 H N 1.586 120.744 119.070 0.147 0.000 2.864 228 H HA 0.087 4.643 4.556 -0.000 0.000 0.281 228 H C 0.719 176.100 175.328 0.089 0.000 1.093 228 H CA -0.004 56.096 56.048 0.086 0.000 1.453 228 H CB 0.947 30.753 29.762 0.073 0.000 1.462 228 H HN 0.766 nan 8.280 nan 0.000 0.480 229 S N 1.693 117.492 115.700 0.165 0.000 2.555 229 S HA -0.151 4.319 4.470 0.000 0.000 0.230 229 S C 1.190 175.838 174.600 0.081 0.000 0.978 229 S CA 0.649 58.908 58.200 0.098 0.000 0.934 229 S CB 0.045 63.279 63.200 0.056 0.000 0.766 229 S HN 0.759 nan 8.310 nan 0.000 0.533 230 D N 0.827 121.287 120.400 0.100 0.000 2.339 230 D HA 0.073 4.713 4.640 0.000 0.000 0.217 230 D C 0.111 176.465 176.300 0.089 0.000 1.050 230 D CA -0.143 53.903 54.000 0.076 0.000 0.856 230 D CB -0.093 40.743 40.800 0.060 0.000 0.922 230 D HN 0.292 nan 8.370 nan 0.000 0.518 231 V N 1.595 121.580 119.914 0.118 0.000 2.406 231 V HA 0.362 4.482 4.120 0.000 0.000 0.272 231 V C 1.584 177.713 176.094 0.058 0.000 1.043 231 V CA -0.138 62.220 62.300 0.096 0.000 0.915 231 V CB 1.034 32.926 31.823 0.115 0.000 0.988 231 V HN 0.216 nan 8.190 nan 0.000 0.466 232 A N 4.434 127.276 122.820 0.038 0.000 1.908 232 A HA -0.197 4.123 4.320 0.000 0.000 0.218 232 A C 1.790 179.398 177.584 0.040 0.000 1.181 232 A CA 2.109 54.164 52.037 0.030 0.000 0.627 232 A CB -0.344 18.664 19.000 0.012 0.000 0.818 232 A HN 0.924 nan 8.150 nan 0.000 0.445 233 Y N -1.078 119.122 120.300 -0.167 0.000 2.569 233 Y HA 0.210 4.760 4.550 -0.000 0.000 0.278 233 Y C 0.800 176.478 175.900 -0.370 0.000 1.130 233 Y CA 0.469 58.394 58.100 -0.292 0.000 1.280 233 Y CB 0.087 38.206 38.460 -0.567 0.000 1.379 233 Y HN 0.368 nan 8.280 nan 0.000 0.508 234 H N 2.107 121.036 119.070 -0.234 0.000 3.268 234 H HA 0.177 4.733 4.556 0.000 0.000 0.213 234 H C -0.751 174.539 175.328 -0.063 0.000 1.858 234 H CA 0.004 55.861 56.048 -0.318 0.000 1.386 234 H CB -1.098 28.227 29.762 -0.729 0.000 1.734 234 H HN 0.396 nan 8.280 nan 0.000 0.612 235 N N -1.772 116.940 118.700 0.020 0.000 3.002 235 N HA 0.121 4.861 4.740 0.000 0.000 0.331 235 N C 1.080 176.477 175.510 -0.188 0.000 1.384 235 N CA -0.392 52.719 53.050 0.101 0.000 0.780 235 N CB 0.461 38.977 38.487 0.047 0.000 1.492 235 N HN 0.060 nan 8.380 nan 0.000 0.608 236 S N -0.885 114.619 115.700 -0.327 0.000 2.419 236 S HA -0.156 4.314 4.470 0.000 0.000 0.233 236 S C 1.579 175.937 174.600 -0.404 0.000 1.016 236 S CA 0.675 58.475 58.200 -0.667 0.000 0.974 236 S CB -0.570 62.405 63.200 -0.376 0.000 0.786 236 S HN 0.485 nan 8.310 nan 0.000 0.492 237 L N 1.901 122.991 121.223 -0.222 0.000 2.046 237 L HA -0.057 4.283 4.340 0.000 0.000 0.208 237 L C 2.481 179.287 176.870 -0.107 0.000 1.077 237 L CA 2.384 57.135 54.840 -0.149 0.000 0.747 237 L CB -1.136 40.851 42.059 -0.120 0.000 0.896 237 L HN 0.555 nan 8.230 nan 0.000 0.432 238 H N -0.583 118.319 119.070 -0.281 0.000 2.357 238 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 238 H C 1.993 177.100 175.328 -0.369 0.000 1.082 238 H CA 1.691 57.436 56.048 -0.506 0.000 1.342 238 H CB -0.157 29.133 29.762 -0.787 0.000 1.389 238 H HN 0.386 nan 8.280 nan 0.000 0.511 239 A N 1.008 123.514 122.820 -0.524 0.000 1.902 239 A HA -0.021 4.299 4.320 0.000 0.000 0.217 239 A C 2.656 180.036 177.584 -0.340 0.000 1.181 239 A CA 1.701 53.457 52.037 -0.469 0.000 0.623 239 A CB -1.381 17.191 19.000 -0.713 0.000 0.818 239 A HN 0.632 nan 8.150 nan 0.000 0.443 240 A N 0.088 122.721 122.820 -0.312 0.000 1.908 240 A HA -0.227 4.093 4.320 0.000 0.000 0.218 240 A C 1.850 179.325 177.584 -0.183 0.000 1.181 240 A CA 2.285 54.207 52.037 -0.191 0.000 0.627 240 A CB -0.762 18.143 19.000 -0.158 0.000 0.818 240 A HN 0.564 nan 8.150 nan 0.000 0.445 241 D N -0.432 119.822 120.400 -0.244 0.000 2.104 241 D HA -0.130 4.510 4.640 0.000 0.000 0.194 241 D C 1.742 177.858 176.300 -0.306 0.000 0.994 241 D CA 1.740 55.580 54.000 -0.268 0.000 0.830 241 D CB -0.157 40.412 40.800 -0.386 0.000 0.959 241 D HN 0.150 nan 8.370 nan 0.000 0.452 242 V N 0.584 120.262 119.914 -0.393 0.000 2.515 242 V HA -0.139 3.981 4.120 0.000 0.000 0.250 242 V C 2.502 178.478 176.094 -0.196 0.000 1.058 242 V CA 1.566 63.660 62.300 -0.345 0.000 1.064 242 V CB -0.841 30.686 31.823 -0.493 0.000 0.675 242 V HN 0.344 nan 8.190 nan 0.000 0.461 243 A N -0.665 122.073 122.820 -0.137 0.000 1.872 243 A HA -0.229 4.091 4.320 0.000 0.000 0.214 243 A C 2.268 179.876 177.584 0.041 0.000 1.187 243 A CA 1.671 53.696 52.037 -0.020 0.000 0.614 243 A CB -0.530 18.482 19.000 0.020 0.000 0.826 243 A HN 0.461 nan 8.150 nan 0.000 0.442 244 Q N 0.240 120.047 119.800 0.011 0.000 2.167 244 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 244 Q C 2.134 178.193 176.000 0.097 0.000 0.970 244 Q CA 1.819 57.670 55.803 0.081 0.000 0.855 244 Q CB -0.213 28.540 28.738 0.025 0.000 0.911 244 Q HN 0.577 nan 8.270 nan 0.000 0.438 245 S N -0.076 115.610 115.700 -0.025 0.000 2.383 245 S HA -0.082 4.388 4.470 0.000 0.000 0.227 245 S C 1.902 176.611 174.600 0.181 0.000 1.026 245 S CA 1.546 59.746 58.200 -0.001 0.000 0.981 245 S CB -0.229 62.861 63.200 -0.183 0.000 0.818 245 S HN 0.463 nan 8.310 nan 0.000 0.472 246 T N 0.573 115.180 114.554 0.089 0.000 2.867 246 T HA -0.104 4.246 4.350 0.000 0.000 0.268 246 T C 1.686 176.476 174.700 0.151 0.000 1.057 246 T CA 1.520 63.669 62.100 0.081 0.000 1.136 246 T CB -0.369 68.511 68.868 0.020 0.000 0.874 246 T HN 0.549 nan 8.240 nan 0.000 0.466 247 H N 1.304 120.428 119.070 0.090 0.000 2.321 247 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 247 H C 2.005 177.416 175.328 0.138 0.000 1.087 247 H CA 1.456 57.564 56.048 0.100 0.000 1.319 247 H CB -0.677 29.141 29.762 0.093 0.000 1.379 247 H HN 0.127 nan 8.280 nan 0.000 0.501 248 V N 0.722 120.653 119.914 0.028 0.000 2.295 248 V HA -0.225 3.895 4.120 0.000 0.000 0.246 248 V C 2.791 178.951 176.094 0.110 0.000 1.049 248 V CA 1.802 64.129 62.300 0.044 0.000 1.024 248 V CB -0.680 31.340 31.823 0.328 0.000 0.648 248 V HN 0.390 nan 8.190 nan 0.000 0.447 249 L N -0.803 120.544 121.223 0.208 0.000 2.191 249 L HA -0.158 4.182 4.340 0.000 0.000 0.212 249 L C 2.326 179.335 176.870 0.232 0.000 1.103 249 L CA 1.252 56.226 54.840 0.224 0.000 0.769 249 L CB -0.425 41.730 42.059 0.160 0.000 0.908 249 L HN 0.318 nan 8.230 nan 0.000 0.438 250 L N -0.681 120.634 121.223 0.154 0.000 2.217 250 L HA -0.110 4.230 4.340 0.000 0.000 0.211 250 L C 2.027 178.988 176.870 0.150 0.000 1.107 250 L CA 1.022 55.969 54.840 0.178 0.000 0.783 250 L CB -0.203 41.932 42.059 0.126 0.000 0.919 250 L HN 0.304 nan 8.230 nan 0.000 0.442 251 S N -2.567 113.163 115.700 0.050 0.000 2.618 251 S HA 0.055 4.525 4.470 0.000 0.000 0.242 251 S C 0.658 175.280 174.600 0.036 0.000 0.972 251 S CA -0.414 57.798 58.200 0.020 0.000 1.004 251 S CB -0.370 62.787 63.200 -0.072 0.000 0.778 251 S HN 0.188 nan 8.310 nan 0.000 0.459 252 T N 3.266 117.870 114.554 0.083 0.000 2.870 252 T HA 0.245 4.595 4.350 0.000 0.000 0.300 252 T C -1.575 173.140 174.700 0.026 0.000 0.989 252 T CA -1.472 60.668 62.100 0.066 0.000 1.139 252 T CB 0.597 69.544 68.868 0.131 0.000 0.920 252 T HN 0.006 nan 8.240 nan 0.000 0.537 253 P HA -0.159 nan 4.420 nan 0.000 0.217 253 P C 1.234 178.508 177.300 -0.043 0.000 1.158 253 P CA 1.537 64.624 63.100 -0.022 0.000 0.887 253 P CB -0.020 31.664 31.700 -0.028 0.000 0.792 254 A N -1.578 121.204 122.820 -0.064 0.000 2.186 254 A HA -0.110 4.210 4.320 0.000 0.000 0.219 254 A C 1.668 179.185 177.584 -0.111 0.000 1.159 254 A CA 1.258 53.234 52.037 -0.102 0.000 0.680 254 A CB -1.255 17.655 19.000 -0.150 0.000 0.787 254 A HN 0.214 nan 8.150 nan 0.000 0.467 255 L N -0.598 120.582 121.223 -0.071 0.000 3.168 255 L HA 0.186 4.526 4.340 0.000 0.000 0.277 255 L C -0.258 176.569 176.870 -0.072 0.000 1.245 255 L CA -0.527 54.259 54.840 -0.090 0.000 1.035 255 L CB 0.206 42.283 42.059 0.029 0.000 1.399 255 L HN 0.176 nan 8.230 nan 0.000 0.580 256 D N 1.064 121.431 120.400 -0.055 0.000 2.458 256 D HA 0.248 4.888 4.640 0.000 0.000 0.243 256 D C 1.297 177.560 176.300 -0.061 0.000 1.146 256 D CA 1.049 55.028 54.000 -0.035 0.000 0.877 256 D CB 1.020 41.801 40.800 -0.031 0.000 1.176 256 D HN 0.308 nan 8.370 nan 0.000 0.461 257 A N 2.353 125.154 122.820 -0.032 0.000 3.100 257 A HA -0.250 4.070 4.320 0.000 0.000 0.268 257 A C 1.704 179.230 177.584 -0.096 0.000 1.227 257 A CA 1.347 53.361 52.037 -0.038 0.000 0.967 257 A CB -2.025 16.953 19.000 -0.037 0.000 1.066 257 A HN 0.486 nan 8.150 nan 0.000 0.787 258 V N -2.010 117.781 119.914 -0.206 0.000 2.548 258 V HA 0.039 4.159 4.120 0.000 0.000 0.249 258 V C 1.116 176.914 176.094 -0.493 0.000 1.055 258 V CA 1.817 63.856 62.300 -0.434 0.000 1.065 258 V CB -0.553 30.823 31.823 -0.746 0.000 0.681 258 V HN 0.532 nan 8.190 nan 0.000 0.462 259 F N 0.514 120.483 119.950 0.032 0.000 2.450 259 F HA 0.510 5.037 4.527 -0.000 0.000 0.332 259 F C 0.907 176.739 175.800 0.053 0.000 1.093 259 F CA -1.218 56.810 58.000 0.048 0.000 1.003 259 F CB 0.951 39.987 39.000 0.059 0.000 1.151 259 F HN -0.095 nan 8.300 nan 0.000 0.474 260 T N -2.219 112.501 114.554 0.278 0.000 2.813 260 T HA 0.091 4.441 4.350 0.000 0.000 0.297 260 T C 0.803 175.625 174.700 0.203 0.000 1.036 260 T CA -0.672 61.541 62.100 0.187 0.000 1.044 260 T CB 0.724 69.694 68.868 0.169 0.000 0.993 260 T HN 0.547 nan 8.240 nan 0.000 0.535 261 D N 0.023 120.534 120.400 0.185 0.000 2.263 261 D HA -0.063 4.577 4.640 0.000 0.000 0.208 261 D C 1.755 178.316 176.300 0.436 0.000 0.971 261 D CA 0.587 54.739 54.000 0.253 0.000 0.867 261 D CB -0.016 40.856 40.800 0.120 0.000 0.929 261 D HN 0.380 nan 8.370 nan 0.000 0.492 262 L N 1.339 122.778 121.223 0.360 0.000 2.023 262 L HA -0.095 4.245 4.340 0.000 0.000 0.205 262 L C 2.022 178.930 176.870 0.064 0.000 1.073 262 L CA 1.628 56.576 54.840 0.181 0.000 0.745 262 L CB -0.365 41.780 42.059 0.142 0.000 0.900 262 L HN -0.127 nan 8.230 nan 0.000 0.435 263 E N -0.339 119.926 120.200 0.110 0.000 2.118 263 E HA -0.251 4.099 4.350 0.000 0.000 0.195 263 E C 2.248 178.840 176.600 -0.013 0.000 0.992 263 E CA 1.720 58.153 56.400 0.055 0.000 0.804 263 E CB -0.274 29.493 29.700 0.112 0.000 0.741 263 E HN 0.542 nan 8.360 nan 0.000 0.458 264 I N 0.640 121.238 120.570 0.045 0.000 2.315 264 I HA -0.231 3.939 4.170 0.000 0.000 0.248 264 I C 2.411 178.538 176.117 0.017 0.000 1.117 264 I CA 0.437 61.753 61.300 0.026 0.000 1.404 264 I CB -0.119 37.934 38.000 0.089 0.000 1.071 264 I HN 0.138 nan 8.210 nan 0.000 0.419 265 L N 1.301 122.530 121.223 0.009 0.000 2.017 265 L HA -0.150 4.190 4.340 0.000 0.000 0.208 265 L C 2.603 179.530 176.870 0.095 0.000 1.073 265 L CA 2.208 57.030 54.840 -0.030 0.000 0.745 265 L CB -0.836 41.071 42.059 -0.254 0.000 0.894 265 L HN 0.177 nan 8.230 nan 0.000 0.432 266 A N -0.350 122.495 122.820 0.040 0.000 1.883 266 A HA -0.169 4.151 4.320 0.000 0.000 0.217 266 A C 2.462 180.140 177.584 0.157 0.000 1.186 266 A CA 2.228 54.331 52.037 0.110 0.000 0.624 266 A CB -1.339 17.690 19.000 0.048 0.000 0.822 266 A HN 0.615 nan 8.150 nan 0.000 0.444 267 A N -0.220 122.634 122.820 0.058 0.000 1.902 267 A HA -0.079 4.241 4.320 0.000 0.000 0.217 267 A C 2.144 179.777 177.584 0.081 0.000 1.181 267 A CA 1.592 53.641 52.037 0.020 0.000 0.623 267 A CB -0.603 18.347 19.000 -0.083 0.000 0.818 267 A HN 0.515 nan 8.150 nan 0.000 0.443 268 I N -1.995 118.660 120.570 0.141 0.000 2.252 268 I HA -0.175 3.995 4.170 0.000 0.000 0.245 268 I C 2.351 178.651 176.117 0.305 0.000 1.102 268 I CA 1.287 62.713 61.300 0.211 0.000 1.385 268 I CB -0.373 37.778 38.000 0.252 0.000 1.064 268 I HN 0.418 nan 8.210 nan 0.000 0.414 269 F N 2.250 122.335 119.950 0.225 0.000 2.069 269 F HA -0.253 4.274 4.527 0.000 0.000 0.298 269 F C 2.525 178.411 175.800 0.144 0.000 1.113 269 F CA 1.431 59.570 58.000 0.231 0.000 1.214 269 F CB -0.605 38.549 39.000 0.258 0.000 0.978 269 F HN 0.010 nan 8.300 nan 0.000 0.474 270 A N 0.519 123.375 122.820 0.060 0.000 1.917 270 A HA -0.155 4.165 4.320 0.000 0.000 0.219 270 A C 2.441 179.998 177.584 -0.046 0.000 1.182 270 A CA 2.302 54.308 52.037 -0.052 0.000 0.633 270 A CB -1.672 17.363 19.000 0.058 0.000 0.819 270 A HN 0.569 nan 8.150 nan 0.000 0.448 271 A N -0.473 122.331 122.820 -0.027 0.000 1.930 271 A HA 0.206 4.526 4.320 0.000 0.000 0.217 271 A C 2.466 180.086 177.584 0.060 0.000 1.175 271 A CA 1.956 53.947 52.037 -0.076 0.000 0.627 271 A CB -0.882 18.058 19.000 -0.100 0.000 0.815 271 A HN 1.078 nan 8.150 nan 0.000 0.443 272 A N 0.340 123.172 122.820 0.021 0.000 1.930 272 A HA 0.014 4.334 4.320 0.000 0.000 0.217 272 A C 2.006 179.613 177.584 0.039 0.000 1.175 272 A CA 1.429 53.477 52.037 0.018 0.000 0.627 272 A CB -0.598 18.430 19.000 0.046 0.000 0.815 272 A HN 1.024 nan 8.150 nan 0.000 0.443 273 I N -3.260 117.244 120.570 -0.110 0.000 3.956 273 I HA 0.075 4.245 4.170 0.000 0.000 0.333 273 I C 1.895 177.953 176.117 -0.099 0.000 1.302 273 I CA 0.650 61.864 61.300 -0.143 0.000 1.122 273 I CB -0.505 37.238 38.000 -0.429 0.000 1.013 273 I HN 0.455 nan 8.210 nan 0.000 0.405 274 H N 0.699 119.697 119.070 -0.120 0.000 2.489 274 H HA -0.132 4.424 4.556 -0.000 0.000 0.295 274 H C 0.108 175.232 175.328 -0.341 0.000 1.082 274 H CA 1.534 57.513 56.048 -0.114 0.000 1.295 274 H CB -0.314 29.417 29.762 -0.053 0.000 1.380 274 H HN 0.408 nan 8.280 nan 0.000 0.548 275 D N 0.840 120.675 120.400 -0.942 0.000 2.563 275 D HA 0.119 4.759 4.640 0.000 0.000 0.237 275 D C -0.106 175.715 176.300 -0.798 0.000 1.282 275 D CA -0.301 53.020 54.000 -1.132 0.000 0.816 275 D CB 0.776 41.287 40.800 -0.481 0.000 1.066 275 D HN 0.121 nan 8.370 nan 0.000 0.501 276 V N 1.481 120.923 119.914 -0.787 0.000 2.694 276 V HA -0.024 4.096 4.120 0.000 0.000 0.306 276 V C 0.673 176.536 176.094 -0.386 0.000 1.054 276 V CA 0.809 62.469 62.300 -1.067 0.000 1.161 276 V CB 0.718 32.161 31.823 -0.632 0.000 0.916 276 V HN 0.383 nan 8.190 nan 0.000 0.490 277 D N 3.178 123.349 120.400 -0.381 0.000 2.870 277 D HA -0.223 4.417 4.640 0.000 0.000 0.228 277 D C 0.111 176.343 176.300 -0.113 0.000 1.147 277 D CA 1.248 55.239 54.000 -0.015 0.000 0.757 277 D CB -1.511 39.379 40.800 0.151 0.000 1.091 277 D HN 0.886 nan 8.370 nan 0.000 0.429 278 H N 0.111 119.005 119.070 -0.295 0.000 2.848 278 H HA 0.150 4.706 4.556 0.000 0.000 0.317 278 H C -1.451 173.580 175.328 -0.495 0.000 1.046 278 H CA -0.486 55.458 56.048 -0.175 0.000 1.470 278 H CB 1.318 31.029 29.762 -0.084 0.000 1.483 278 H HN 0.137 nan 8.280 nan 0.000 0.548 279 P HA 0.029 nan 4.420 nan 0.000 0.233 279 P C 0.678 177.995 177.300 0.027 0.000 1.167 279 P CA 1.374 64.400 63.100 -0.122 0.000 0.770 279 P CB 0.566 32.202 31.700 -0.107 0.000 0.837 280 G N -0.429 108.530 108.800 0.264 0.000 2.141 280 G HA2 -0.153 3.807 3.960 0.000 0.000 0.231 280 G HA3 -0.153 3.807 3.960 0.000 0.000 0.231 280 G C 0.028 174.949 174.900 0.034 0.000 0.984 280 G CA 0.049 45.255 45.100 0.177 0.000 0.660 280 G HN 0.570 nan 8.290 nan 0.000 0.525 281 V N -1.797 118.092 119.914 -0.041 0.000 2.962 281 V HA 0.947 5.067 4.120 0.000 0.000 0.313 281 V C 0.604 176.673 176.094 -0.041 0.000 1.099 281 V CA -0.147 62.041 62.300 -0.186 0.000 0.971 281 V CB 1.477 32.894 31.823 -0.677 0.000 1.028 281 V HN 1.414 nan 8.190 nan 0.000 0.430 282 S N 1.752 117.483 115.700 0.053 0.000 2.608 282 S HA 0.226 4.696 4.470 0.000 0.000 0.261 282 S C 0.800 175.451 174.600 0.084 0.000 1.314 282 S CA 0.045 58.301 58.200 0.093 0.000 0.992 282 S CB 0.324 63.614 63.200 0.151 0.000 0.935 282 S HN 0.819 nan 8.310 nan 0.000 0.564 283 N N 0.732 119.465 118.700 0.055 0.000 2.120 283 N HA -0.140 4.600 4.740 0.000 0.000 0.188 283 N C 1.757 177.317 175.510 0.083 0.000 1.024 283 N CA 1.466 54.540 53.050 0.040 0.000 0.852 283 N CB -0.790 37.713 38.487 0.027 0.000 1.003 283 N HN 0.753 nan 8.380 nan 0.000 0.424 284 Q N 0.156 120.017 119.800 0.102 0.000 2.096 284 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 284 Q C 1.811 177.881 176.000 0.116 0.000 0.982 284 Q CA 1.177 57.035 55.803 0.093 0.000 0.850 284 Q CB -0.564 28.230 28.738 0.093 0.000 0.901 284 Q HN 0.375 nan 8.270 nan 0.000 0.422 285 F N -0.175 119.786 119.950 0.018 0.000 2.134 285 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 285 F C 1.514 177.314 175.800 0.001 0.000 1.097 285 F CA 1.310 59.320 58.000 0.017 0.000 1.264 285 F CB -0.156 38.861 39.000 0.029 0.000 1.001 285 F HN 0.097 nan 8.300 nan 0.000 0.479 286 L N -0.262 121.137 121.223 0.294 0.000 2.046 286 L HA -0.226 4.114 4.340 0.000 0.000 0.208 286 L C 2.468 179.363 176.870 0.041 0.000 1.077 286 L CA 1.397 56.336 54.840 0.165 0.000 0.747 286 L CB -0.758 41.352 42.059 0.085 0.000 0.896 286 L HN 0.166 nan 8.230 nan 0.000 0.432 287 I N 0.045 120.632 120.570 0.028 0.000 2.202 287 I HA -0.263 3.907 4.170 0.000 0.000 0.242 287 I C 2.165 178.257 176.117 -0.041 0.000 1.091 287 I CA 1.098 62.397 61.300 -0.002 0.000 1.368 287 I CB -0.448 37.558 38.000 0.010 0.000 1.058 287 I HN 0.331 nan 8.210 nan 0.000 0.410 288 N N 0.517 119.171 118.700 -0.078 0.000 2.223 288 N HA -0.133 4.607 4.740 0.000 0.000 0.185 288 N C 1.732 177.144 175.510 -0.164 0.000 1.016 288 N CA 1.924 54.898 53.050 -0.126 0.000 0.863 288 N CB -0.645 37.740 38.487 -0.170 0.000 0.983 288 N HN 0.457 nan 8.380 nan 0.000 0.429 289 T N -1.995 112.434 114.554 -0.209 0.000 3.169 289 T HA 0.107 4.457 4.350 0.000 0.000 0.250 289 T C 0.260 174.911 174.700 -0.082 0.000 1.111 289 T CA -0.341 61.651 62.100 -0.181 0.000 1.010 289 T CB -0.182 68.552 68.868 -0.223 0.000 0.984 289 T HN -0.007 nan 8.240 nan 0.000 0.537 290 N N 1.209 119.871 118.700 -0.062 0.000 2.735 290 N HA -0.155 4.585 4.740 0.000 0.000 0.248 290 N C 0.013 175.508 175.510 -0.026 0.000 1.083 290 N CA 0.938 53.965 53.050 -0.038 0.000 0.703 290 N CB -1.939 36.526 38.487 -0.036 0.000 1.005 290 N HN 0.679 nan 8.380 nan 0.000 0.550 291 S N -0.294 115.397 115.700 -0.016 0.000 2.558 291 S HA -0.062 4.408 4.470 0.000 0.000 0.287 291 S C 1.568 176.153 174.600 -0.025 0.000 1.321 291 S CA 0.496 58.693 58.200 -0.005 0.000 1.048 291 S CB 0.887 64.097 63.200 0.017 0.000 0.844 291 S HN 0.424 nan 8.310 nan 0.000 0.512 292 E N 3.431 123.611 120.200 -0.034 0.000 2.118 292 E HA -0.164 4.186 4.350 0.000 0.000 0.195 292 E C 1.807 178.359 176.600 -0.080 0.000 0.992 292 E CA 1.283 57.651 56.400 -0.053 0.000 0.804 292 E CB -0.180 29.489 29.700 -0.051 0.000 0.741 292 E HN 0.823 nan 8.360 nan 0.000 0.458 293 L N 0.383 121.557 121.223 -0.081 0.000 2.012 293 L HA -0.212 4.128 4.340 0.000 0.000 0.210 293 L C 2.703 179.564 176.870 -0.015 0.000 1.073 293 L CA 1.308 56.100 54.840 -0.081 0.000 0.748 293 L CB -0.524 41.471 42.059 -0.107 0.000 0.891 293 L HN 0.291 nan 8.230 nan 0.000 0.431 294 A N -0.137 122.683 122.820 -0.000 0.000 1.902 294 A HA -0.184 4.136 4.320 0.000 0.000 0.217 294 A C 2.183 179.768 177.584 0.002 0.000 1.181 294 A CA 1.402 53.455 52.037 0.027 0.000 0.623 294 A CB -0.655 18.354 19.000 0.014 0.000 0.818 294 A HN 0.396 nan 8.150 nan 0.000 0.443 295 L N -1.298 119.905 121.223 -0.034 0.000 2.056 295 L HA -0.181 4.159 4.340 0.000 0.000 0.207 295 L C 2.823 179.640 176.870 -0.088 0.000 1.078 295 L CA 1.684 56.496 54.840 -0.048 0.000 0.749 295 L CB -0.481 41.548 42.059 -0.051 0.000 0.901 295 L HN 0.562 nan 8.230 nan 0.000 0.433 296 M N -0.850 118.650 119.600 -0.167 0.000 2.086 296 M HA -0.243 4.237 4.480 0.000 0.000 0.261 296 M C 1.589 177.661 176.300 -0.379 0.000 1.067 296 M CA 1.973 57.078 55.300 -0.325 0.000 1.116 296 M CB -0.037 32.252 32.600 -0.520 0.000 1.348 296 M HN 0.126 nan 8.290 nan 0.000 0.407 297 Y N 1.172 121.464 120.300 -0.015 0.000 2.470 297 Y HA 0.195 4.745 4.550 -0.000 0.000 0.284 297 Y C 0.413 176.308 175.900 -0.007 0.000 1.188 297 Y CA -0.429 57.666 58.100 -0.008 0.000 1.269 297 Y CB -0.604 37.848 38.460 -0.013 0.000 1.094 297 Y HN 0.396 nan 8.280 nan 0.000 0.518 298 N N 1.312 120.060 118.700 0.080 0.000 2.727 298 N HA -0.243 4.497 4.740 0.000 0.000 0.249 298 N C -0.492 175.056 175.510 0.062 0.000 1.048 298 N CA 1.287 54.370 53.050 0.055 0.000 0.714 298 N CB -1.097 37.420 38.487 0.051 0.000 0.959 298 N HN 0.476 nan 8.380 nan 0.000 0.544 299 D N -1.680 118.760 120.400 0.066 0.000 3.067 299 D HA -0.210 4.430 4.640 0.000 0.000 0.216 299 D C -0.170 176.161 176.300 0.051 0.000 1.162 299 D CA 1.455 55.486 54.000 0.052 0.000 0.960 299 D CB -0.847 39.972 40.800 0.031 0.000 1.129 299 D HN 0.695 nan 8.370 nan 0.000 0.408 300 E N -0.125 120.114 120.200 0.064 0.000 2.133 300 E HA 0.399 4.749 4.350 0.000 0.000 0.274 300 E C 0.125 176.733 176.600 0.013 0.000 0.930 300 E CA -0.437 55.987 56.400 0.040 0.000 0.770 300 E CB 1.341 31.065 29.700 0.041 0.000 1.104 300 E HN -0.045 nan 8.360 nan 0.000 0.403 301 S N 1.216 116.914 115.700 -0.004 0.000 3.559 301 S HA -0.171 4.299 4.470 0.000 0.000 0.369 301 S C 1.325 175.856 174.600 -0.114 0.000 0.987 301 S CA 0.279 58.454 58.200 -0.041 0.000 1.187 301 S CB -1.347 61.827 63.200 -0.044 0.000 0.914 301 S HN 0.482 nan 8.310 nan 0.000 0.480 302 V N 0.636 120.510 119.914 -0.065 0.000 2.231 302 V HA -0.273 3.847 4.120 0.000 0.000 0.248 302 V C 2.266 178.241 176.094 -0.199 0.000 1.054 302 V CA 2.542 64.804 62.300 -0.064 0.000 1.015 302 V CB -0.503 31.332 31.823 0.020 0.000 0.638 302 V HN 0.690 nan 8.190 nan 0.000 0.444 303 L N -0.591 120.494 121.223 -0.231 0.000 2.056 303 L HA -0.184 4.156 4.340 0.000 0.000 0.207 303 L C 2.666 179.135 176.870 -0.669 0.000 1.078 303 L CA 1.541 56.100 54.840 -0.468 0.000 0.749 303 L CB -0.610 41.186 42.059 -0.438 0.000 0.901 303 L HN 0.339 nan 8.230 nan 0.000 0.433 304 E N 0.050 120.090 120.200 -0.267 0.000 2.085 304 E HA -0.192 4.158 4.350 0.000 0.000 0.194 304 E C 1.984 178.496 176.600 -0.147 0.000 0.994 304 E CA 0.974 57.351 56.400 -0.039 0.000 0.801 304 E CB -0.252 29.471 29.700 0.040 0.000 0.743 304 E HN 0.337 nan 8.360 nan 0.000 0.453 305 N N -0.201 118.298 118.700 -0.335 0.000 2.166 305 N HA -0.172 4.568 4.740 0.000 0.000 0.186 305 N C 1.775 177.017 175.510 -0.446 0.000 1.019 305 N CA 1.161 53.895 53.050 -0.526 0.000 0.856 305 N CB -0.196 37.607 38.487 -1.140 0.000 0.993 305 N HN 0.261 nan 8.380 nan 0.000 0.426 306 H N 0.749 119.510 119.070 -0.515 0.000 2.357 306 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 306 H C 1.821 177.086 175.328 -0.105 0.000 1.082 306 H CA 1.671 57.598 56.048 -0.202 0.000 1.342 306 H CB -0.143 29.505 29.762 -0.189 0.000 1.389 306 H HN 0.275 nan 8.280 nan 0.000 0.511 307 H N 0.078 119.068 119.070 -0.132 0.000 2.319 307 H HA -0.135 4.421 4.556 0.000 0.000 0.297 307 H C 2.623 177.875 175.328 -0.128 0.000 1.097 307 H CA 1.558 57.496 56.048 -0.183 0.000 1.285 307 H CB -0.591 29.106 29.762 -0.109 0.000 1.368 307 H HN 0.351 nan 8.280 nan 0.000 0.495 308 L N 0.071 121.351 121.223 0.094 0.000 2.017 308 L HA -0.147 4.193 4.340 0.000 0.000 0.208 308 L C 2.889 179.911 176.870 0.254 0.000 1.073 308 L CA 1.004 55.961 54.840 0.194 0.000 0.745 308 L CB -0.511 41.664 42.059 0.193 0.000 0.894 308 L HN 0.232 nan 8.230 nan 0.000 0.432 309 A N -0.510 122.386 122.820 0.126 0.000 1.908 309 A HA -0.165 4.155 4.320 0.000 0.000 0.218 309 A C 2.293 179.940 177.584 0.105 0.000 1.181 309 A CA 1.951 54.081 52.037 0.156 0.000 0.627 309 A CB -0.814 18.299 19.000 0.188 0.000 0.818 309 A HN 0.218 nan 8.150 nan 0.000 0.445 310 V N -0.169 119.708 119.914 -0.063 0.000 2.307 310 V HA -0.133 3.987 4.120 0.000 0.000 0.245 310 V C 2.865 178.930 176.094 -0.047 0.000 1.045 310 V CA 1.821 64.053 62.300 -0.114 0.000 1.024 310 V CB -1.577 30.082 31.823 -0.274 0.000 0.651 310 V HN 0.603 nan 8.190 nan 0.000 0.449 311 G N -0.471 108.305 108.800 -0.040 0.000 2.513 311 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 311 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 311 G C 1.486 176.446 174.900 0.100 0.000 1.160 311 G CA 1.212 46.287 45.100 -0.042 0.000 0.767 311 G HN 0.462 nan 8.290 nan 0.000 0.571 312 F N 0.773 120.861 119.950 0.230 0.000 2.234 312 F HA 0.155 4.682 4.527 0.000 0.000 0.296 312 F C 2.517 178.420 175.800 0.170 0.000 1.089 312 F CA 1.313 59.466 58.000 0.255 0.000 1.343 312 F CB -0.128 38.991 39.000 0.199 0.000 1.040 312 F HN 0.034 nan 8.300 nan 0.000 0.498 313 K N 1.178 121.744 120.400 0.277 0.000 2.063 313 K HA -0.136 4.184 4.320 0.000 0.000 0.208 313 K C 1.769 178.437 176.600 0.112 0.000 1.048 313 K CA 1.491 57.873 56.287 0.159 0.000 0.928 313 K CB -0.749 31.807 32.500 0.093 0.000 0.713 313 K HN 0.265 nan 8.250 nan 0.000 0.442 314 L N 0.603 121.870 121.223 0.075 0.000 2.450 314 L HA -0.128 4.212 4.340 0.000 0.000 0.224 314 L C 1.986 178.970 176.870 0.190 0.000 1.149 314 L CA 0.570 55.422 54.840 0.020 0.000 0.816 314 L CB -0.406 41.546 42.059 -0.178 0.000 0.932 314 L HN 0.196 nan 8.230 nan 0.000 0.449 315 L N -0.813 120.564 121.223 0.256 0.000 2.201 315 L HA -0.196 4.144 4.340 0.000 0.000 0.212 315 L C 2.379 179.317 176.870 0.112 0.000 1.105 315 L CA 1.044 55.982 54.840 0.163 0.000 0.775 315 L CB -0.353 41.771 42.059 0.108 0.000 0.913 315 L HN 0.343 nan 8.230 nan 0.000 0.440 316 Q N -0.265 119.600 119.800 0.108 0.000 2.436 316 Q HA -0.025 4.315 4.340 0.000 0.000 0.209 316 Q C 0.318 176.344 176.000 0.044 0.000 0.965 316 Q CA 0.328 56.175 55.803 0.073 0.000 0.910 316 Q CB 0.155 28.936 28.738 0.071 0.000 0.980 316 Q HN 0.526 nan 8.270 nan 0.000 0.491 317 E N 1.236 121.458 120.200 0.037 0.000 2.391 317 E HA 0.008 4.358 4.350 0.000 0.000 0.255 317 E C -0.285 176.309 176.600 -0.009 0.000 1.187 317 E CA -0.339 56.063 56.400 0.003 0.000 0.941 317 E CB 0.445 30.135 29.700 -0.017 0.000 1.010 317 E HN -0.001 nan 8.360 nan 0.000 0.458 318 E N 0.548 120.711 120.200 -0.063 0.000 2.585 318 E HA -0.152 4.198 4.350 0.000 0.000 0.252 318 E C -0.789 175.758 176.600 -0.088 0.000 0.981 318 E CA 0.884 57.186 56.400 -0.163 0.000 0.943 318 E CB -0.453 29.094 29.700 -0.256 0.000 0.923 318 E HN 0.546 nan 8.360 nan 0.000 0.486 319 H N 1.705 120.779 119.070 0.007 0.000 2.741 319 H HA -0.236 4.320 4.556 -0.000 0.000 0.305 319 H C 0.100 175.433 175.328 0.009 0.000 1.169 319 H CA 0.273 56.324 56.048 0.005 0.000 1.144 319 H CB -1.719 28.042 29.762 -0.002 0.000 1.397 319 H HN 0.484 nan 8.280 nan 0.000 0.409 320 C N -0.477 118.899 119.300 0.126 0.000 3.183 320 C HA 0.038 4.498 4.460 0.000 0.000 0.285 320 C C 1.224 176.221 174.990 0.011 0.000 1.313 320 C CA -0.355 58.740 59.018 0.129 0.000 1.711 320 C CB 0.082 27.940 27.740 0.197 0.000 2.135 320 C HN 0.541 nan 8.230 nan 0.000 0.651 321 D N 2.457 122.850 120.400 -0.011 0.000 2.541 321 D HA 0.078 4.718 4.640 0.000 0.000 0.231 321 D C 1.332 177.517 176.300 -0.191 0.000 1.163 321 D CA -0.031 53.912 54.000 -0.095 0.000 1.077 321 D CB -0.165 40.638 40.800 0.006 0.000 1.110 321 D HN 0.622 nan 8.370 nan 0.000 0.499 322 I N -1.543 118.745 120.570 -0.472 0.000 3.176 322 I HA -0.047 4.123 4.170 0.000 0.000 0.275 322 I C 0.426 176.286 176.117 -0.428 0.000 1.298 322 I CA 0.547 61.566 61.300 -0.469 0.000 1.445 322 I CB -0.301 37.303 38.000 -0.659 0.000 1.075 322 I HN -0.025 nan 8.210 nan 0.000 0.482 323 F N 0.432 120.294 119.950 -0.147 0.000 2.653 323 F HA 0.362 4.889 4.527 0.000 0.000 0.304 323 F C 1.937 177.714 175.800 -0.039 0.000 1.092 323 F CA -0.418 57.508 58.000 -0.123 0.000 1.279 323 F CB -0.325 38.569 39.000 -0.177 0.000 1.044 323 F HN 0.031 nan 8.300 nan 0.000 0.564 324 M N 0.554 120.218 119.600 0.107 0.000 2.106 324 M HA -0.253 4.226 4.480 0.000 0.000 0.259 324 M C 1.271 177.630 176.300 0.099 0.000 1.068 324 M CA 1.892 57.247 55.300 0.090 0.000 1.100 324 M CB -0.091 32.544 32.600 0.059 0.000 1.351 324 M HN -0.003 nan 8.290 nan 0.000 0.404 325 N N 0.581 119.349 118.700 0.115 0.000 2.383 325 N HA 0.176 4.916 4.740 0.000 0.000 0.192 325 N C -0.029 175.568 175.510 0.145 0.000 1.141 325 N CA 0.271 53.391 53.050 0.117 0.000 0.851 325 N CB -0.039 38.517 38.487 0.115 0.000 0.976 325 N HN 0.382 nan 8.380 nan 0.000 0.465 326 L N 0.711 122.029 121.223 0.159 0.000 2.456 326 L HA 0.190 4.530 4.340 0.000 0.000 0.257 326 L C 1.293 178.219 176.870 0.094 0.000 1.162 326 L CA -0.467 54.466 54.840 0.155 0.000 0.808 326 L CB 0.289 42.404 42.059 0.095 0.000 1.136 326 L HN 0.049 nan 8.230 nan 0.000 0.466 327 T N -2.595 112.006 114.554 0.078 0.000 2.828 327 T HA 0.094 4.444 4.350 0.000 0.000 0.290 327 T C 0.901 175.615 174.700 0.024 0.000 1.019 327 T CA -0.626 61.502 62.100 0.047 0.000 1.031 327 T CB 1.289 70.182 68.868 0.041 0.000 1.001 327 T HN 0.704 nan 8.240 nan 0.000 0.531 328 K N 0.556 120.965 120.400 0.015 0.000 2.113 328 K HA -0.212 4.108 4.320 0.000 0.000 0.208 328 K C 2.145 178.735 176.600 -0.017 0.000 1.047 328 K CA 1.669 57.957 56.287 0.001 0.000 0.928 328 K CB -0.207 32.293 32.500 0.001 0.000 0.716 328 K HN 0.599 nan 8.250 nan 0.000 0.446 329 K N 1.065 121.457 120.400 -0.013 0.000 2.057 329 K HA -0.133 4.187 4.320 0.000 0.000 0.207 329 K C 2.000 178.579 176.600 -0.036 0.000 1.049 329 K CA 1.657 57.929 56.287 -0.025 0.000 0.931 329 K CB -0.035 32.456 32.500 -0.015 0.000 0.714 329 K HN 0.280 nan 8.250 nan 0.000 0.440 330 Q N -0.263 119.526 119.800 -0.019 0.000 2.124 330 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 330 Q C 2.205 178.143 176.000 -0.103 0.000 0.977 330 Q CA 1.398 57.182 55.803 -0.032 0.000 0.850 330 Q CB -0.060 28.692 28.738 0.023 0.000 0.901 330 Q HN 0.272 nan 8.270 nan 0.000 0.429 331 R N 0.476 120.917 120.500 -0.100 0.000 2.075 331 R HA -0.142 4.198 4.340 0.000 0.000 0.232 331 R C 2.289 178.505 176.300 -0.140 0.000 1.126 331 R CA 1.373 57.380 56.100 -0.154 0.000 0.963 331 R CB -0.140 30.112 30.300 -0.080 0.000 0.858 331 R HN 0.374 nan 8.270 nan 0.000 0.435 332 Q N -0.411 119.329 119.800 -0.099 0.000 2.061 332 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 332 Q C 2.045 177.981 176.000 -0.106 0.000 0.984 332 Q CA 2.017 57.761 55.803 -0.098 0.000 0.846 332 Q CB -0.169 28.522 28.738 -0.079 0.000 0.902 332 Q HN 0.306 nan 8.270 nan 0.000 0.421 333 T N 1.778 116.269 114.554 -0.106 0.000 2.737 333 T HA -0.115 4.236 4.350 0.000 0.000 0.265 333 T C 1.832 176.487 174.700 -0.074 0.000 1.038 333 T CA 0.906 62.941 62.100 -0.108 0.000 1.144 333 T CB -0.275 68.535 68.868 -0.096 0.000 0.866 333 T HN 0.239 nan 8.240 nan 0.000 0.434 334 L N 0.926 122.080 121.223 -0.114 0.000 2.017 334 L HA -0.111 4.229 4.340 0.000 0.000 0.208 334 L C 2.789 179.636 176.870 -0.038 0.000 1.073 334 L CA 1.642 56.403 54.840 -0.131 0.000 0.745 334 L CB -0.285 41.560 42.059 -0.357 0.000 0.894 334 L HN 0.125 nan 8.230 nan 0.000 0.432 335 R N 0.270 120.730 120.500 -0.066 0.000 2.096 335 R HA -0.288 4.052 4.340 0.000 0.000 0.240 335 R C 2.464 178.765 176.300 0.002 0.000 1.139 335 R CA 2.321 58.411 56.100 -0.016 0.000 0.952 335 R CB -0.355 29.815 30.300 -0.216 0.000 0.854 335 R HN 0.362 nan 8.270 nan 0.000 0.436 336 K N 0.063 120.447 120.400 -0.027 0.000 2.063 336 K HA -0.177 4.143 4.320 0.000 0.000 0.208 336 K C 2.156 178.813 176.600 0.096 0.000 1.048 336 K CA 2.063 58.356 56.287 0.009 0.000 0.928 336 K CB -0.060 32.424 32.500 -0.027 0.000 0.713 336 K HN 0.260 nan 8.250 nan 0.000 0.442 337 M N 0.133 119.808 119.600 0.125 0.000 2.099 337 M HA -0.144 4.336 4.480 0.000 0.000 0.262 337 M C 2.218 178.608 176.300 0.151 0.000 1.067 337 M CA 1.192 56.592 55.300 0.168 0.000 1.124 337 M CB -0.216 32.483 32.600 0.166 0.000 1.353 337 M HN -0.023 nan 8.290 nan 0.000 0.410 338 V N 1.055 121.089 119.914 0.199 0.000 2.332 338 V HA -0.272 3.848 4.120 0.000 0.000 0.248 338 V C 2.262 178.500 176.094 0.240 0.000 1.055 338 V CA 1.775 64.237 62.300 0.270 0.000 1.038 338 V CB -0.620 31.497 31.823 0.491 0.000 0.651 338 V HN 0.426 nan 8.190 nan 0.000 0.450 339 I N -0.034 120.671 120.570 0.225 0.000 2.226 339 I HA -0.232 3.938 4.170 0.000 0.000 0.245 339 I C 2.485 178.664 176.117 0.104 0.000 1.100 339 I CA 1.877 63.271 61.300 0.156 0.000 1.374 339 I CB -0.469 37.576 38.000 0.075 0.000 1.057 339 I HN 0.394 nan 8.210 nan 0.000 0.413 340 D N 0.953 121.411 120.400 0.096 0.000 2.117 340 D HA -0.192 4.448 4.640 0.000 0.000 0.197 340 D C 2.301 178.631 176.300 0.051 0.000 0.987 340 D CA 1.584 55.625 54.000 0.069 0.000 0.829 340 D CB 0.065 40.914 40.800 0.082 0.000 0.961 340 D HN 0.264 nan 8.370 nan 0.000 0.460 341 M N -0.298 119.338 119.600 0.061 0.000 2.156 341 M HA -0.113 4.367 4.480 0.000 0.000 0.264 341 M C 2.440 178.772 176.300 0.053 0.000 1.067 341 M CA 0.650 55.973 55.300 0.038 0.000 1.131 341 M CB 0.031 32.649 32.600 0.030 0.000 1.368 341 M HN -0.103 nan 8.290 nan 0.000 0.416 342 V N 0.843 120.811 119.914 0.090 0.000 2.358 342 V HA -0.234 3.886 4.120 0.000 0.000 0.246 342 V C 2.255 178.414 176.094 0.109 0.000 1.047 342 V CA 1.508 63.880 62.300 0.121 0.000 1.035 342 V CB -0.621 31.289 31.823 0.145 0.000 0.658 342 V HN 0.463 nan 8.190 nan 0.000 0.452 343 L N 0.238 121.507 121.223 0.076 0.000 2.191 343 L HA -0.130 4.210 4.340 0.000 0.000 0.212 343 L C 2.511 179.399 176.870 0.030 0.000 1.103 343 L CA 1.309 56.177 54.840 0.047 0.000 0.769 343 L CB -0.662 41.414 42.059 0.027 0.000 0.908 343 L HN 0.377 nan 8.230 nan 0.000 0.438 344 A N -0.297 122.531 122.820 0.014 0.000 2.209 344 A HA -0.104 4.216 4.320 0.000 0.000 0.212 344 A C 2.188 179.731 177.584 -0.068 0.000 1.158 344 A CA 1.419 53.429 52.037 -0.045 0.000 0.742 344 A CB -0.666 18.298 19.000 -0.059 0.000 0.790 344 A HN 0.497 nan 8.150 nan 0.000 0.472 345 T N -2.554 112.028 114.554 0.046 0.000 3.148 345 T HA 0.017 4.367 4.350 0.000 0.000 0.253 345 T C 0.432 175.228 174.700 0.159 0.000 1.134 345 T CA 0.323 62.508 62.100 0.142 0.000 1.051 345 T CB -0.338 68.684 68.868 0.257 0.000 0.959 345 T HN 0.285 nan 8.240 nan 0.000 0.525 346 D N 1.593 122.049 120.400 0.093 0.000 2.346 346 D HA 0.068 4.708 4.640 0.000 0.000 0.260 346 D C 1.198 177.560 176.300 0.103 0.000 1.252 346 D CA -0.371 53.689 54.000 0.100 0.000 0.895 346 D CB 0.713 41.548 40.800 0.059 0.000 1.097 346 D HN -0.014 nan 8.370 nan 0.000 0.489 347 M N 2.531 122.228 119.600 0.162 0.000 2.521 347 M HA -0.165 4.315 4.480 0.000 0.000 0.260 347 M C 1.811 178.213 176.300 0.171 0.000 1.068 347 M CA 0.805 56.226 55.300 0.202 0.000 1.060 347 M CB -1.066 31.662 32.600 0.213 0.000 1.398 347 M HN 0.443 nan 8.290 nan 0.000 0.473 348 S N -1.055 114.715 115.700 0.117 0.000 2.527 348 S HA 0.012 4.482 4.470 0.000 0.000 0.222 348 S C 1.442 176.088 174.600 0.076 0.000 0.985 348 S CA 0.302 58.560 58.200 0.096 0.000 0.921 348 S CB 0.037 63.279 63.200 0.070 0.000 0.772 348 S HN 0.301 nan 8.310 nan 0.000 0.529 349 K N 0.581 121.014 120.400 0.055 0.000 2.358 349 K HA 0.200 4.520 4.320 0.000 0.000 0.197 349 K C 1.273 177.858 176.600 -0.025 0.000 1.025 349 K CA 0.312 56.600 56.287 0.002 0.000 1.104 349 K CB -0.437 32.041 32.500 -0.037 0.000 0.855 349 K HN 0.612 nan 8.250 nan 0.000 0.531 350 H N 1.931 120.978 119.070 -0.038 0.000 2.265 350 H HA -0.068 4.488 4.556 0.000 0.000 0.295 350 H C 1.844 177.197 175.328 0.041 0.000 1.084 350 H CA 2.127 58.176 56.048 0.002 0.000 1.261 350 H CB 0.183 30.041 29.762 0.161 0.000 1.360 350 H HN -0.108 nan 8.280 nan 0.000 0.487 351 M N -0.010 119.567 119.600 -0.038 0.000 2.108 351 M HA -0.158 4.322 4.480 0.000 0.000 0.261 351 M C 2.487 178.722 176.300 -0.108 0.000 1.066 351 M CA 1.484 56.736 55.300 -0.080 0.000 1.107 351 M CB -0.985 31.648 32.600 0.056 0.000 1.356 351 M HN 0.279 nan 8.290 nan 0.000 0.406 352 S N 0.796 116.454 115.700 -0.070 0.000 2.368 352 S HA -0.002 4.468 4.470 0.000 0.000 0.224 352 S C 2.089 176.636 174.600 -0.089 0.000 1.029 352 S CA 0.837 59.002 58.200 -0.059 0.000 0.988 352 S CB -0.261 62.918 63.200 -0.035 0.000 0.838 352 S HN 0.397 nan 8.310 nan 0.000 0.462 353 L N 0.670 121.812 121.223 -0.134 0.000 1.994 353 L HA -0.141 4.199 4.340 0.000 0.000 0.208 353 L C 2.443 179.242 176.870 -0.118 0.000 1.071 353 L CA 1.078 55.840 54.840 -0.131 0.000 0.745 353 L CB -0.638 41.307 42.059 -0.190 0.000 0.892 353 L HN 0.299 nan 8.230 nan 0.000 0.431 354 L N 0.386 121.489 121.223 -0.200 0.000 1.971 354 L HA -0.232 4.108 4.340 0.000 0.000 0.215 354 L C 2.705 179.529 176.870 -0.078 0.000 1.072 354 L CA 2.233 56.982 54.840 -0.153 0.000 0.758 354 L CB -0.878 41.028 42.059 -0.254 0.000 0.889 354 L HN 0.203 nan 8.230 nan 0.000 0.433 355 A N -0.864 121.912 122.820 -0.074 0.000 1.927 355 A HA -0.295 4.025 4.320 0.000 0.000 0.220 355 A C 1.928 179.495 177.584 -0.029 0.000 1.185 355 A CA 2.329 54.344 52.037 -0.037 0.000 0.639 355 A CB -1.006 17.977 19.000 -0.028 0.000 0.820 355 A HN 0.627 nan 8.150 nan 0.000 0.451 356 D N -1.125 119.254 120.400 -0.036 0.000 2.234 356 D HA -0.010 4.630 4.640 0.000 0.000 0.205 356 D C 1.666 177.954 176.300 -0.021 0.000 0.962 356 D CA 0.646 54.631 54.000 -0.026 0.000 0.855 356 D CB -0.238 40.545 40.800 -0.029 0.000 0.951 356 D HN 0.376 nan 8.370 nan 0.000 0.500 357 L N 0.840 122.052 121.223 -0.019 0.000 2.217 357 L HA -0.031 4.309 4.340 0.000 0.000 0.211 357 L C 1.655 178.518 176.870 -0.011 0.000 1.107 357 L CA 1.581 56.419 54.840 -0.003 0.000 0.783 357 L CB -0.136 41.935 42.059 0.020 0.000 0.919 357 L HN -0.172 nan 8.230 nan 0.000 0.442 358 K N -1.198 119.194 120.400 -0.014 0.000 2.025 358 K HA -0.088 4.232 4.320 0.000 0.000 0.207 358 K C 1.893 178.482 176.600 -0.019 0.000 1.049 358 K CA 1.761 58.039 56.287 -0.015 0.000 0.933 358 K CB -0.480 32.016 32.500 -0.008 0.000 0.714 358 K HN 0.318 nan 8.250 nan 0.000 0.438 359 T N 1.925 116.468 114.554 -0.017 0.000 2.635 359 T HA -0.243 4.107 4.350 0.000 0.000 0.267 359 T C 1.786 176.472 174.700 -0.023 0.000 1.040 359 T CA 1.832 63.921 62.100 -0.017 0.000 1.156 359 T CB -0.256 68.603 68.868 -0.015 0.000 0.863 359 T HN 0.169 nan 8.240 nan 0.000 0.430 360 M N 1.433 121.018 119.600 -0.025 0.000 2.226 360 M HA -0.159 4.321 4.480 0.000 0.000 0.257 360 M C 2.189 178.463 176.300 -0.044 0.000 1.070 360 M CA 1.709 56.990 55.300 -0.032 0.000 1.087 360 M CB -1.062 31.522 32.600 -0.027 0.000 1.278 360 M HN 0.101 nan 8.290 nan 0.000 0.426 361 V N 0.617 120.501 119.914 -0.051 0.000 2.282 361 V HA -0.343 3.777 4.120 0.000 0.000 0.249 361 V C 2.212 178.275 176.094 -0.053 0.000 1.057 361 V CA 2.481 64.742 62.300 -0.065 0.000 1.032 361 V CB -1.165 30.619 31.823 -0.065 0.000 0.645 361 V HN 0.589 nan 8.190 nan 0.000 0.447 362 E N 0.211 120.389 120.200 -0.038 0.000 2.219 362 E HA -0.206 4.144 4.350 0.000 0.000 0.198 362 E C 1.812 178.393 176.600 -0.032 0.000 0.998 362 E CA 1.768 58.149 56.400 -0.031 0.000 0.818 362 E CB -0.205 29.482 29.700 -0.022 0.000 0.741 362 E HN 0.826 nan 8.360 nan 0.000 0.477 363 T N -1.243 113.289 114.554 -0.035 0.000 3.182 363 T HA 0.125 4.475 4.350 0.000 0.000 0.277 363 T C 0.225 174.899 174.700 -0.043 0.000 1.013 363 T CA -0.721 61.358 62.100 -0.034 0.000 0.900 363 T CB -0.074 68.777 68.868 -0.028 0.000 1.098 363 T HN 0.034 nan 8.240 nan 0.000 0.543 364 K N 1.560 121.927 120.400 -0.054 0.000 2.380 364 K HA 0.381 4.701 4.320 0.000 0.000 0.267 364 K C -0.483 176.080 176.600 -0.062 0.000 0.990 364 K CA -0.356 55.891 56.287 -0.067 0.000 0.946 364 K CB 0.537 32.984 32.500 -0.088 0.000 0.937 364 K HN 0.206 nan 8.250 nan 0.000 0.491 365 K N 0.528 120.888 120.400 -0.066 0.000 2.480 365 K HA 0.470 4.790 4.320 0.000 0.000 0.258 365 K C -0.847 175.711 176.600 -0.070 0.000 0.990 365 K CA -1.162 55.089 56.287 -0.060 0.000 0.857 365 K CB 2.233 34.703 32.500 -0.050 0.000 1.384 365 K HN 0.566 nan 8.250 nan 0.000 0.446 366 V N -2.834 117.042 119.914 -0.063 0.000 3.155 366 V HA 0.638 4.758 4.120 0.000 0.000 0.313 366 V C 0.018 176.077 176.094 -0.059 0.000 1.162 366 V CA -0.839 61.420 62.300 -0.068 0.000 1.048 366 V CB 1.407 33.190 31.823 -0.065 0.000 1.092 366 V HN 0.985 nan 8.190 nan 0.000 0.447 367 T N -1.545 112.973 114.554 -0.060 0.000 2.849 367 T HA 0.337 4.687 4.350 0.000 0.000 0.276 367 T C 1.274 175.948 174.700 -0.043 0.000 0.971 367 T CA 0.250 62.319 62.100 -0.052 0.000 0.949 367 T CB 1.003 69.838 68.868 -0.055 0.000 1.093 367 T HN 1.611 nan 8.240 nan 0.000 0.545 368 S N -0.123 115.555 115.700 -0.037 0.000 2.537 368 S HA -0.083 4.387 4.470 0.000 0.000 0.240 368 S C 1.596 176.177 174.600 -0.032 0.000 0.981 368 S CA 0.708 58.889 58.200 -0.032 0.000 0.948 368 S CB -0.938 62.246 63.200 -0.027 0.000 0.759 368 S HN 0.960 nan 8.310 nan 0.000 0.531 369 S N -0.630 115.048 115.700 -0.037 0.000 2.593 369 S HA 0.578 5.048 4.470 0.000 0.000 0.236 369 S C 1.332 175.906 174.600 -0.042 0.000 0.991 369 S CA 0.089 58.267 58.200 -0.036 0.000 0.963 369 S CB -0.052 63.127 63.200 -0.035 0.000 0.865 369 S HN 1.269 nan 8.310 nan 0.000 0.488 370 G N 0.764 109.536 108.800 -0.047 0.000 2.162 370 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 370 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 370 G C 0.058 174.918 174.900 -0.066 0.000 0.976 370 G CA 0.122 45.190 45.100 -0.053 0.000 0.655 370 G HN 0.664 nan 8.290 nan 0.000 0.533 371 V N 1.724 121.597 119.914 -0.069 0.000 2.649 371 V HA 0.420 4.540 4.120 0.000 0.000 0.292 371 V C 1.558 177.591 176.094 -0.101 0.000 1.055 371 V CA -0.620 61.629 62.300 -0.084 0.000 1.023 371 V CB 1.518 33.293 31.823 -0.080 0.000 0.992 371 V HN 0.369 nan 8.190 nan 0.000 0.480 372 L N 4.054 125.202 121.223 -0.125 0.000 2.529 372 L HA 0.055 4.395 4.340 0.000 0.000 0.287 372 L C -0.221 176.563 176.870 -0.143 0.000 1.241 372 L CA 0.290 55.046 54.840 -0.140 0.000 0.857 372 L CB 0.238 42.193 42.059 -0.174 0.000 1.113 372 L HN 0.473 nan 8.230 nan 0.000 0.504 373 L N 4.559 125.708 121.223 -0.124 0.000 2.377 373 L HA 0.453 4.793 4.340 0.000 0.000 0.270 373 L C -0.974 175.832 176.870 -0.107 0.000 0.991 373 L CA 0.124 54.897 54.840 -0.113 0.000 0.851 373 L CB 1.192 43.202 42.059 -0.082 0.000 1.218 373 L HN 0.353 nan 8.230 nan 0.000 0.420 374 L N 5.108 126.255 121.223 -0.127 0.000 2.318 374 L HA 0.434 4.774 4.340 0.000 0.000 0.277 374 L C 0.326 177.158 176.870 -0.063 0.000 1.008 374 L CA -0.417 54.366 54.840 -0.095 0.000 0.846 374 L CB 1.357 43.345 42.059 -0.118 0.000 1.220 374 L HN 0.557 nan 8.230 nan 0.000 0.423 375 D N 1.145 121.524 120.400 -0.034 0.000 2.183 375 D HA -0.033 4.607 4.640 0.000 0.000 0.205 375 D C 0.507 176.819 176.300 0.020 0.000 0.962 375 D CA 0.834 54.828 54.000 -0.012 0.000 0.849 375 D CB 0.393 41.187 40.800 -0.011 0.000 0.978 375 D HN 0.704 nan 8.370 nan 0.000 0.488 376 N N -1.391 117.326 118.700 0.028 0.000 2.485 376 N HA 0.057 4.797 4.740 0.000 0.000 0.280 376 N C 0.712 176.280 175.510 0.098 0.000 1.205 376 N CA -0.770 52.321 53.050 0.068 0.000 0.959 376 N CB 1.168 39.690 38.487 0.058 0.000 1.206 376 N HN -0.200 nan 8.380 nan 0.000 0.545 377 Y N 1.037 121.360 120.300 0.039 0.000 2.145 377 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 377 Y C 2.151 178.084 175.900 0.056 0.000 1.145 377 Y CA 2.004 60.136 58.100 0.054 0.000 1.148 377 Y CB -0.730 37.754 38.460 0.040 0.000 0.981 377 Y HN 0.675 nan 8.280 nan 0.000 0.507 378 T N 0.662 115.164 114.554 -0.087 0.000 2.653 378 T HA -0.247 4.103 4.350 0.000 0.000 0.268 378 T C 1.459 176.057 174.700 -0.170 0.000 1.035 378 T CA 1.893 63.900 62.100 -0.156 0.000 1.154 378 T CB -0.440 68.426 68.868 -0.004 0.000 0.862 378 T HN 0.460 nan 8.240 nan 0.000 0.441 379 D N 0.398 120.747 120.400 -0.085 0.000 2.149 379 D HA -0.001 4.639 4.640 0.000 0.000 0.201 379 D C 2.456 178.739 176.300 -0.027 0.000 0.972 379 D CA 0.775 54.745 54.000 -0.049 0.000 0.835 379 D CB -0.170 40.615 40.800 -0.025 0.000 0.966 379 D HN 0.340 nan 8.370 nan 0.000 0.476 380 R N 0.142 120.627 120.500 -0.024 0.000 2.073 380 R HA -0.103 4.237 4.340 0.000 0.000 0.234 380 R C 2.300 178.620 176.300 0.033 0.000 1.134 380 R CA 0.678 56.859 56.100 0.135 0.000 0.952 380 R CB -0.298 30.121 30.300 0.198 0.000 0.850 380 R HN 0.114 nan 8.270 nan 0.000 0.433 381 I N 1.177 121.584 120.570 -0.273 0.000 2.439 381 I HA -0.222 3.948 4.170 0.000 0.000 0.251 381 I C 2.331 178.366 176.117 -0.137 0.000 1.139 381 I CA 1.394 62.527 61.300 -0.277 0.000 1.438 381 I CB -0.243 37.424 38.000 -0.555 0.000 1.085 381 I HN 0.156 nan 8.210 nan 0.000 0.427 382 Q N -0.369 119.362 119.800 -0.114 0.000 2.124 382 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 382 Q C 2.068 178.081 176.000 0.021 0.000 0.977 382 Q CA 2.016 57.791 55.803 -0.046 0.000 0.850 382 Q CB 0.058 28.772 28.738 -0.041 0.000 0.901 382 Q HN 0.430 nan 8.270 nan 0.000 0.429 383 V N 0.638 120.597 119.914 0.075 0.000 2.407 383 V HA -0.214 3.906 4.120 0.000 0.000 0.245 383 V C 2.257 178.457 176.094 0.177 0.000 1.041 383 V CA 1.181 63.594 62.300 0.189 0.000 1.040 383 V CB -0.410 31.578 31.823 0.275 0.000 0.671 383 V HN 0.386 nan 8.190 nan 0.000 0.455 384 L N -0.113 121.131 121.223 0.035 0.000 2.046 384 L HA -0.201 4.139 4.340 0.000 0.000 0.208 384 L C 2.756 179.589 176.870 -0.062 0.000 1.077 384 L CA 1.917 56.688 54.840 -0.115 0.000 0.747 384 L CB -0.611 41.303 42.059 -0.241 0.000 0.896 384 L HN 0.301 nan 8.230 nan 0.000 0.432 385 R N 0.423 120.901 120.500 -0.037 0.000 2.080 385 R HA -0.194 4.146 4.340 0.000 0.000 0.236 385 R C 2.083 178.373 176.300 -0.017 0.000 1.137 385 R CA 1.970 58.052 56.100 -0.030 0.000 0.943 385 R CB -0.226 30.055 30.300 -0.032 0.000 0.846 385 R HN 0.425 nan 8.270 nan 0.000 0.431 386 N N 0.496 119.205 118.700 0.015 0.000 2.244 386 N HA -0.191 4.549 4.740 0.000 0.000 0.183 386 N C 1.832 177.258 175.510 -0.139 0.000 1.016 386 N CA 1.392 54.456 53.050 0.024 0.000 0.866 386 N CB -0.152 38.401 38.487 0.110 0.000 0.980 386 N HN 0.384 nan 8.380 nan 0.000 0.430 387 M N 0.890 120.394 119.600 -0.160 0.000 2.080 387 M HA -0.147 4.333 4.480 0.000 0.000 0.260 387 M C 1.850 177.932 176.300 -0.363 0.000 1.068 387 M CA 1.437 56.455 55.300 -0.469 0.000 1.109 387 M CB -0.022 32.476 32.600 -0.170 0.000 1.342 387 M HN -0.143 nan 8.290 nan 0.000 0.405 388 V N -0.028 119.775 119.914 -0.186 0.000 2.343 388 V HA -0.299 3.821 4.120 0.000 0.000 0.247 388 V C 2.392 178.408 176.094 -0.130 0.000 1.051 388 V CA 2.357 64.564 62.300 -0.156 0.000 1.036 388 V CB -1.269 30.489 31.823 -0.109 0.000 0.654 388 V HN 0.614 nan 8.190 nan 0.000 0.451 389 H N -0.404 118.549 119.070 -0.195 0.000 2.353 389 H HA -0.173 4.383 4.556 0.000 0.000 0.300 389 H C 2.228 177.438 175.328 -0.196 0.000 1.090 389 H CA 2.167 58.132 56.048 -0.137 0.000 1.327 389 H CB -0.588 29.123 29.762 -0.086 0.000 1.383 389 H HN 0.435 nan 8.280 nan 0.000 0.508 390 C N 0.283 119.298 119.300 -0.475 0.000 2.440 390 C HA 0.075 4.535 4.460 0.000 0.000 0.278 390 C C 3.093 177.954 174.990 -0.215 0.000 1.295 390 C CA 0.868 59.420 59.018 -0.776 0.000 1.738 390 C CB -1.265 25.494 27.740 -1.635 0.000 1.987 390 C HN 0.767 nan 8.230 nan 0.000 0.492 391 A N 0.456 123.172 122.820 -0.173 0.000 1.930 391 A HA -0.220 4.100 4.320 0.000 0.000 0.217 391 A C 1.872 179.421 177.584 -0.059 0.000 1.175 391 A CA 2.225 54.258 52.037 -0.007 0.000 0.627 391 A CB -0.636 18.309 19.000 -0.093 0.000 0.815 391 A HN 0.547 nan 8.150 nan 0.000 0.443 392 D N -0.184 120.156 120.400 -0.100 0.000 2.144 392 D HA -0.063 4.577 4.640 0.000 0.000 0.199 392 D C 1.042 177.414 176.300 0.120 0.000 0.984 392 D CA 0.891 54.887 54.000 -0.006 0.000 0.834 392 D CB -0.121 40.707 40.800 0.047 0.000 0.955 392 D HN 0.389 nan 8.370 nan 0.000 0.465 393 L N 0.574 121.839 121.223 0.070 0.000 3.036 393 L HA 0.234 4.574 4.340 0.000 0.000 0.237 393 L C 1.311 178.368 176.870 0.312 0.000 1.319 393 L CA -0.089 54.851 54.840 0.166 0.000 1.112 393 L CB 0.235 42.305 42.059 0.019 0.000 1.480 393 L HN 0.005 nan 8.230 nan 0.000 0.506 394 S N -2.911 112.924 115.700 0.224 0.000 2.517 394 S HA -0.020 4.450 4.470 0.000 0.000 0.214 394 S C 1.250 175.814 174.600 -0.059 0.000 0.991 394 S CA -0.073 58.253 58.200 0.209 0.000 0.906 394 S CB -0.207 63.123 63.200 0.217 0.000 0.789 394 S HN 0.524 nan 8.310 nan 0.000 0.513 395 N N 3.080 121.725 118.700 -0.092 0.000 2.049 395 N HA -0.118 4.622 4.740 0.000 0.000 0.198 395 N C -1.319 174.131 175.510 -0.100 0.000 1.030 395 N CA 1.875 54.882 53.050 -0.072 0.000 0.870 395 N CB -1.003 37.536 38.487 0.086 0.000 1.045 395 N HN 0.444 nan 8.380 nan 0.000 0.434 396 P HA -0.054 nan 4.420 nan 0.000 0.230 396 P C 0.935 177.919 177.300 -0.526 0.000 1.158 396 P CA 1.154 63.663 63.100 -0.986 0.000 0.769 396 P CB -0.030 31.312 31.700 -0.596 0.000 0.807 397 T N -5.062 109.298 114.554 -0.322 0.000 3.107 397 T HA 0.152 4.502 4.350 0.000 0.000 0.249 397 T C 0.835 175.559 174.700 0.039 0.000 1.096 397 T CA -0.066 61.898 62.100 -0.227 0.000 1.012 397 T CB -0.248 68.342 68.868 -0.463 0.000 0.977 397 T HN -0.150 nan 8.240 nan 0.000 0.527 398 K N 2.579 122.962 120.400 -0.029 0.000 2.148 398 K HA 0.450 4.770 4.320 0.000 0.000 0.239 398 K C 0.656 177.299 176.600 0.072 0.000 1.018 398 K CA -0.377 55.919 56.287 0.015 0.000 0.923 398 K CB 1.097 33.605 32.500 0.014 0.000 1.117 398 K HN 0.439 nan 8.250 nan 0.000 0.477 399 S N 0.272 116.016 115.700 0.074 0.000 2.558 399 S HA -0.072 4.398 4.470 0.000 0.000 0.287 399 S C 1.381 176.014 174.600 0.054 0.000 1.321 399 S CA -0.432 57.797 58.200 0.049 0.000 1.048 399 S CB 0.257 63.473 63.200 0.026 0.000 0.844 399 S HN 0.546 nan 8.310 nan 0.000 0.512 400 L N 1.919 123.133 121.223 -0.015 0.000 2.051 400 L HA -0.156 4.184 4.340 0.000 0.000 0.214 400 L C 2.593 179.372 176.870 -0.151 0.000 1.076 400 L CA 2.595 57.376 54.840 -0.098 0.000 0.758 400 L CB -1.234 40.626 42.059 -0.332 0.000 0.890 400 L HN 1.041 nan 8.230 nan 0.000 0.433 401 E N -0.727 119.377 120.200 -0.160 0.000 2.097 401 E HA -0.251 4.099 4.350 0.000 0.000 0.196 401 E C 2.146 178.640 176.600 -0.177 0.000 1.000 401 E CA 1.822 58.107 56.400 -0.191 0.000 0.804 401 E CB -0.216 29.390 29.700 -0.157 0.000 0.740 401 E HN 0.647 nan 8.360 nan 0.000 0.454 402 L N -0.277 120.923 121.223 -0.038 0.000 2.068 402 L HA -0.121 4.219 4.340 0.000 0.000 0.204 402 L C 2.628 179.618 176.870 0.200 0.000 1.076 402 L CA 0.905 55.772 54.840 0.044 0.000 0.753 402 L CB -0.647 41.572 42.059 0.267 0.000 0.910 402 L HN 0.243 nan 8.230 nan 0.000 0.439 403 Y N 1.617 122.023 120.300 0.178 0.000 2.165 403 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 403 Y C 2.652 178.685 175.900 0.222 0.000 1.155 403 Y CA 1.434 59.713 58.100 0.298 0.000 1.164 403 Y CB -0.383 38.201 38.460 0.206 0.000 0.978 403 Y HN 0.020 nan 8.280 nan 0.000 0.513 404 R N -0.261 120.202 120.500 -0.061 0.000 2.115 404 R HA -0.158 4.182 4.340 0.000 0.000 0.230 404 R C 2.296 178.519 176.300 -0.129 0.000 1.111 404 R CA 1.618 57.620 56.100 -0.163 0.000 0.976 404 R CB -0.260 29.874 30.300 -0.276 0.000 0.870 404 R HN 0.523 nan 8.270 nan 0.000 0.445 405 Q N -0.787 118.870 119.800 -0.238 0.000 2.119 405 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 405 Q C 1.750 177.654 176.000 -0.161 0.000 0.972 405 Q CA 1.382 56.939 55.803 -0.409 0.000 0.847 405 Q CB -0.068 28.035 28.738 -1.060 0.000 0.903 405 Q HN 0.467 nan 8.270 nan 0.000 0.433 406 W N 0.859 122.269 121.300 0.183 0.000 2.381 406 W HA -0.174 4.486 4.660 0.000 0.000 0.301 406 W C 2.759 179.343 176.519 0.109 0.000 1.205 406 W CA 1.454 58.968 57.345 0.282 0.000 1.285 406 W CB -0.441 29.249 29.460 0.383 0.000 1.133 406 W HN 0.239 nan 8.180 nan 0.000 0.521 407 T N -2.327 112.349 114.554 0.203 0.000 2.788 407 T HA -0.222 4.128 4.350 0.000 0.000 0.268 407 T C 1.225 175.902 174.700 -0.037 0.000 1.044 407 T CA 1.729 63.819 62.100 -0.016 0.000 1.139 407 T CB -0.623 68.144 68.868 -0.167 0.000 0.867 407 T HN -0.046 nan 8.240 nan 0.000 0.454 408 D N 1.336 121.734 120.400 -0.003 0.000 2.144 408 D HA -0.019 4.621 4.640 0.000 0.000 0.199 408 D C 2.484 178.769 176.300 -0.025 0.000 0.984 408 D CA 0.942 54.933 54.000 -0.014 0.000 0.834 408 D CB -0.244 40.541 40.800 -0.024 0.000 0.955 408 D HN 0.484 nan 8.370 nan 0.000 0.465 409 R N -0.146 120.374 120.500 0.034 0.000 2.073 409 R HA 0.012 4.352 4.340 0.000 0.000 0.229 409 R C 2.460 178.728 176.300 -0.054 0.000 1.120 409 R CA 0.531 56.670 56.100 0.066 0.000 0.967 409 R CB -0.256 30.188 30.300 0.240 0.000 0.862 409 R HN 0.173 nan 8.270 nan 0.000 0.436 410 I N 0.599 121.065 120.570 -0.174 0.000 2.127 410 I HA -0.335 3.835 4.170 0.000 0.000 0.241 410 I C 2.363 178.134 176.117 -0.577 0.000 1.075 410 I CA 1.421 62.355 61.300 -0.609 0.000 1.334 410 I CB -0.229 37.340 38.000 -0.718 0.000 1.040 410 I HN 0.116 nan 8.210 nan 0.000 0.405 411 M N -0.211 119.170 119.600 -0.364 0.000 2.108 411 M HA -0.241 4.239 4.480 0.000 0.000 0.261 411 M C 2.341 178.199 176.300 -0.737 0.000 1.066 411 M CA 1.681 56.689 55.300 -0.487 0.000 1.107 411 M CB -1.432 30.941 32.600 -0.378 0.000 1.356 411 M HN 0.360 nan 8.290 nan 0.000 0.406 412 E N 0.335 120.333 120.200 -0.337 0.000 2.110 412 E HA -0.235 4.115 4.350 0.000 0.000 0.193 412 E C 1.949 178.481 176.600 -0.113 0.000 0.988 412 E CA 1.426 57.750 56.400 -0.126 0.000 0.804 412 E CB 0.003 29.699 29.700 -0.007 0.000 0.745 412 E HN 0.604 nan 8.360 nan 0.000 0.458 413 E N -0.834 119.249 120.200 -0.194 0.000 2.107 413 E HA -0.155 4.196 4.350 0.000 0.000 0.191 413 E C 1.653 178.177 176.600 -0.127 0.000 0.982 413 E CA 0.722 57.031 56.400 -0.152 0.000 0.809 413 E CB -0.067 29.512 29.700 -0.203 0.000 0.756 413 E HN 0.255 nan 8.360 nan 0.000 0.459 414 F N 0.175 119.967 119.950 -0.263 0.000 2.095 414 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 414 F C 1.962 177.735 175.800 -0.044 0.000 1.104 414 F CA 1.070 58.936 58.000 -0.224 0.000 1.232 414 F CB -0.692 38.066 39.000 -0.404 0.000 0.987 414 F HN 0.122 nan 8.300 nan 0.000 0.475 415 F N 0.255 120.305 119.950 0.167 0.000 2.269 415 F HA -0.168 4.359 4.527 0.000 0.000 0.301 415 F C 2.350 178.176 175.800 0.044 0.000 1.082 415 F CA 0.715 58.752 58.000 0.062 0.000 1.360 415 F CB -1.681 37.333 39.000 0.023 0.000 1.041 415 F HN 0.132 nan 8.300 nan 0.000 0.512 416 Q N -0.188 119.728 119.800 0.194 0.000 2.079 416 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 416 Q C 2.262 178.308 176.000 0.076 0.000 0.974 416 Q CA 1.547 57.414 55.803 0.108 0.000 0.840 416 Q CB -0.375 28.395 28.738 0.054 0.000 0.898 416 Q HN 0.516 nan 8.270 nan 0.000 0.430 417 Q N 0.025 119.867 119.800 0.070 0.000 2.119 417 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 417 Q C 2.037 178.126 176.000 0.148 0.000 0.972 417 Q CA 1.359 57.177 55.803 0.025 0.000 0.847 417 Q CB -0.203 28.561 28.738 0.043 0.000 0.903 417 Q HN 0.427 nan 8.270 nan 0.000 0.433 418 G N 0.834 109.743 108.800 0.182 0.000 2.446 418 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 418 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 418 G C 1.013 175.994 174.900 0.135 0.000 1.168 418 G CA 1.090 46.290 45.100 0.166 0.000 0.771 418 G HN 0.382 nan 8.290 nan 0.000 0.551 419 D N 0.756 121.229 120.400 0.121 0.000 2.117 419 D HA -0.062 4.578 4.640 0.000 0.000 0.197 419 D C 2.483 178.853 176.300 0.117 0.000 0.987 419 D CA 0.897 54.956 54.000 0.098 0.000 0.829 419 D CB -0.148 40.703 40.800 0.086 0.000 0.961 419 D HN 0.329 nan 8.370 nan 0.000 0.460 420 K N 0.768 121.250 120.400 0.137 0.000 2.057 420 K HA -0.124 4.196 4.320 0.000 0.000 0.207 420 K C 2.126 178.885 176.600 0.266 0.000 1.049 420 K CA 0.960 57.360 56.287 0.188 0.000 0.931 420 K CB -0.064 32.530 32.500 0.156 0.000 0.714 420 K HN 0.236 nan 8.250 nan 0.000 0.440 421 E N 0.470 120.858 120.200 0.313 0.000 2.110 421 E HA -0.182 4.168 4.350 0.000 0.000 0.193 421 E C 2.203 178.875 176.600 0.120 0.000 0.988 421 E CA 0.639 57.176 56.400 0.228 0.000 0.804 421 E CB -0.021 29.809 29.700 0.217 0.000 0.745 421 E HN 0.176 nan 8.360 nan 0.000 0.458 422 R N 1.678 122.245 120.500 0.113 0.000 2.066 422 R HA -0.173 4.167 4.340 0.000 0.000 0.232 422 R C 1.700 178.042 176.300 0.070 0.000 1.131 422 R CA 1.626 57.774 56.100 0.079 0.000 0.955 422 R CB -0.144 30.202 30.300 0.078 0.000 0.851 422 R HN 0.228 nan 8.270 nan 0.000 0.432 423 E N 0.010 120.260 120.200 0.082 0.000 2.209 423 E HA -0.164 4.186 4.350 0.000 0.000 0.196 423 E C 1.647 178.285 176.600 0.062 0.000 0.993 423 E CA 1.029 57.471 56.400 0.070 0.000 0.819 423 E CB -0.012 29.735 29.700 0.079 0.000 0.745 423 E HN 0.372 nan 8.360 nan 0.000 0.477 424 R N -0.362 120.181 120.500 0.071 0.000 2.427 424 R HA 0.155 4.495 4.340 0.000 0.000 0.262 424 R C 0.677 176.987 176.300 0.016 0.000 0.943 424 R CA 0.408 56.535 56.100 0.044 0.000 1.081 424 R CB 0.795 31.125 30.300 0.050 0.000 1.166 424 R HN 0.150 nan 8.270 nan 0.000 0.534 425 G N 1.924 110.738 108.800 0.023 0.000 2.198 425 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 425 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 425 G C 0.007 174.906 174.900 -0.002 0.000 1.042 425 G CA 0.213 45.319 45.100 0.011 0.000 0.791 425 G HN 0.195 nan 8.290 nan 0.000 0.502 426 M N 0.313 119.914 119.600 0.003 0.000 2.537 426 M HA 0.422 4.902 4.480 0.000 0.000 0.324 426 M C 0.651 176.958 176.300 0.011 0.000 1.187 426 M CA -0.842 54.449 55.300 -0.015 0.000 0.993 426 M CB 1.328 33.898 32.600 -0.050 0.000 1.666 426 M HN 0.393 nan 8.290 nan 0.000 0.461 427 E N 2.343 122.545 120.200 0.004 0.000 2.344 427 E HA 0.192 4.542 4.350 0.000 0.000 0.270 427 E C -0.802 175.819 176.600 0.034 0.000 1.021 427 E CA -0.551 55.859 56.400 0.017 0.000 0.887 427 E CB 0.554 30.259 29.700 0.008 0.000 0.997 427 E HN 0.408 nan 8.360 nan 0.000 0.429 428 I N 3.124 123.721 120.570 0.044 0.000 2.741 428 I HA -0.068 4.102 4.170 0.000 0.000 0.288 428 I C 0.657 176.803 176.117 0.048 0.000 1.192 428 I CA 0.201 61.536 61.300 0.059 0.000 1.426 428 I CB -0.065 37.965 38.000 0.049 0.000 1.367 428 I HN 0.560 nan 8.210 nan 0.000 0.563 429 S N 8.145 123.886 115.700 0.069 0.000 2.596 429 S HA 0.191 4.661 4.470 0.000 0.000 0.260 429 S C -2.059 172.539 174.600 -0.003 0.000 1.336 429 S CA -0.597 57.631 58.200 0.047 0.000 0.993 429 S CB 0.126 63.380 63.200 0.088 0.000 0.923 429 S HN 0.466 nan 8.310 nan 0.000 0.567 430 P HA 0.195 nan 4.420 nan 0.000 0.268 430 P C 0.288 177.461 177.300 -0.212 0.000 1.204 430 P CA 0.325 63.370 63.100 -0.093 0.000 0.768 430 P CB 0.173 31.823 31.700 -0.084 0.000 0.842 431 M N -0.379 119.102 119.600 -0.199 0.000 2.901 431 M HA -0.275 4.205 4.480 0.000 0.000 0.182 431 M C 0.350 176.523 176.300 -0.212 0.000 0.641 431 M CA 0.771 55.884 55.300 -0.312 0.000 0.689 431 M CB -2.494 29.675 32.600 -0.718 0.000 2.484 431 M HN 0.346 nan 8.290 nan 0.000 0.302 432 C N 0.422 119.685 119.300 -0.061 0.000 2.791 432 C HA 0.133 4.593 4.460 0.000 0.000 0.270 432 C C 1.012 176.128 174.990 0.211 0.000 1.257 432 C CA -0.302 58.811 59.018 0.158 0.000 1.699 432 C CB -0.541 27.278 27.740 0.131 0.000 1.904 432 C HN 0.424 nan 8.230 nan 0.000 0.603 433 D N 1.310 121.746 120.400 0.059 0.000 2.347 433 D HA 0.040 4.680 4.640 0.000 0.000 0.235 433 D C 1.105 177.142 176.300 -0.438 0.000 1.149 433 D CA 0.038 53.947 54.000 -0.153 0.000 0.850 433 D CB 0.661 41.405 40.800 -0.092 0.000 1.061 433 D HN 0.061 nan 8.370 nan 0.000 0.487 434 K N 2.516 122.371 120.400 -0.909 0.000 2.360 434 K HA -0.190 4.130 4.320 0.000 0.000 0.201 434 K C 0.486 176.572 176.600 -0.857 0.000 1.046 434 K CA 1.133 56.562 56.287 -1.431 0.000 0.940 434 K CB -0.038 31.786 32.500 -1.126 0.000 0.748 434 K HN 0.630 nan 8.250 nan 0.000 0.465 435 H N -3.429 115.477 119.070 -0.275 0.000 2.674 435 H HA 0.290 4.846 4.556 0.000 0.000 0.274 435 H C 0.862 176.135 175.328 -0.090 0.000 1.121 435 H CA -0.167 55.787 56.048 -0.157 0.000 1.132 435 H CB 0.687 30.380 29.762 -0.115 0.000 1.606 435 H HN -0.105 nan 8.280 nan 0.000 0.558 436 T N -0.681 113.853 114.554 -0.033 0.000 3.115 436 T HA 0.371 4.721 4.350 0.000 0.000 0.256 436 T C 1.229 175.932 174.700 0.003 0.000 0.970 436 T CA 0.338 62.444 62.100 0.010 0.000 1.010 436 T CB 0.010 68.889 68.868 0.018 0.000 1.151 436 T HN 0.465 nan 8.240 nan 0.000 0.479 437 A N 1.904 124.727 122.820 0.005 0.000 2.540 437 A HA 0.490 4.810 4.320 0.000 0.000 0.239 437 A C 0.430 178.061 177.584 0.078 0.000 1.061 437 A CA 0.081 52.153 52.037 0.057 0.000 0.758 437 A CB 0.041 19.155 19.000 0.190 0.000 0.991 437 A HN 0.263 nan 8.150 nan 0.000 0.502 438 S N 2.516 118.243 115.700 0.044 0.000 2.461 438 S HA 0.267 4.737 4.470 0.000 0.000 0.322 438 S C 0.925 175.544 174.600 0.032 0.000 1.063 438 S CA -0.144 58.084 58.200 0.047 0.000 1.120 438 S CB 0.801 64.019 63.200 0.031 0.000 0.968 438 S HN 1.374 nan 8.310 nan 0.000 0.467 439 V N 5.509 125.456 119.914 0.055 0.000 2.332 439 V HA -0.148 3.972 4.120 0.000 0.000 0.248 439 V C 2.473 178.500 176.094 -0.112 0.000 1.055 439 V CA 2.695 64.985 62.300 -0.017 0.000 1.038 439 V CB -0.566 31.275 31.823 0.029 0.000 0.651 439 V HN 0.977 nan 8.190 nan 0.000 0.450 440 E N 0.037 120.235 120.200 -0.004 0.000 2.072 440 E HA -0.281 4.069 4.350 0.000 0.000 0.191 440 E C 2.153 178.774 176.600 0.034 0.000 0.985 440 E CA 1.611 58.040 56.400 0.049 0.000 0.801 440 E CB -0.581 29.222 29.700 0.172 0.000 0.750 440 E HN 0.622 nan 8.360 nan 0.000 0.452 441 K N 0.841 121.263 120.400 0.037 0.000 2.097 441 K HA -0.019 4.301 4.320 0.000 0.000 0.205 441 K C 2.484 179.115 176.600 0.052 0.000 1.050 441 K CA 1.361 57.679 56.287 0.051 0.000 0.938 441 K CB -0.026 32.498 32.500 0.040 0.000 0.718 441 K HN 0.045 nan 8.250 nan 0.000 0.442 442 S N 1.162 116.866 115.700 0.007 0.000 2.348 442 S HA -0.145 4.325 4.470 0.000 0.000 0.221 442 S C 1.900 176.548 174.600 0.081 0.000 1.033 442 S CA 1.037 59.243 58.200 0.011 0.000 1.010 442 S CB -0.166 62.994 63.200 -0.067 0.000 0.891 442 S HN 0.253 nan 8.310 nan 0.000 0.442 443 Q N 0.935 120.731 119.800 -0.007 0.000 2.030 443 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 443 Q C 2.525 178.665 176.000 0.234 0.000 0.986 443 Q CA 1.184 57.034 55.803 0.079 0.000 0.843 443 Q CB -1.147 27.412 28.738 -0.300 0.000 0.904 443 Q HN 0.446 nan 8.270 nan 0.000 0.420 444 V N 0.509 120.533 119.914 0.183 0.000 2.343 444 V HA -0.204 3.916 4.120 0.000 0.000 0.247 444 V C 2.315 178.520 176.094 0.184 0.000 1.051 444 V CA 1.955 64.371 62.300 0.194 0.000 1.036 444 V CB -1.287 30.633 31.823 0.162 0.000 0.654 444 V HN 0.467 nan 8.190 nan 0.000 0.451 445 G N -0.982 107.948 108.800 0.216 0.000 2.402 445 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 445 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 445 G C 1.536 176.654 174.900 0.363 0.000 1.162 445 G CA 0.863 46.148 45.100 0.307 0.000 0.777 445 G HN 0.461 nan 8.290 nan 0.000 0.539 446 F N 1.507 121.549 119.950 0.153 0.000 2.134 446 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 446 F C 2.427 178.310 175.800 0.138 0.000 1.097 446 F CA 0.843 58.923 58.000 0.134 0.000 1.264 446 F CB -0.174 38.887 39.000 0.101 0.000 1.001 446 F HN 0.103 nan 8.300 nan 0.000 0.479 447 I N -0.105 120.526 120.570 0.101 0.000 2.163 447 I HA -0.275 3.895 4.170 0.000 0.000 0.240 447 I C 2.094 178.206 176.117 -0.007 0.000 1.081 447 I CA 1.444 62.747 61.300 0.005 0.000 1.353 447 I CB -0.640 37.433 38.000 0.122 0.000 1.054 447 I HN 0.028 nan 8.210 nan 0.000 0.407 448 D N 0.481 120.862 120.400 -0.031 0.000 2.104 448 D HA -0.204 4.436 4.640 0.000 0.000 0.194 448 D C 1.995 178.138 176.300 -0.261 0.000 0.994 448 D CA 1.848 55.725 54.000 -0.206 0.000 0.830 448 D CB -0.368 40.212 40.800 -0.367 0.000 0.959 448 D HN 0.380 nan 8.370 nan 0.000 0.452 449 Y N -0.445 119.872 120.300 0.028 0.000 2.523 449 Y HA 0.084 4.634 4.550 -0.000 0.000 0.279 449 Y C 1.901 177.806 175.900 0.008 0.000 1.139 449 Y CA 0.145 58.269 58.100 0.040 0.000 1.296 449 Y CB 0.497 38.991 38.460 0.056 0.000 1.045 449 Y HN -0.031 nan 8.280 nan 0.000 0.538 450 I N -2.728 117.829 120.570 -0.021 0.000 3.664 450 I HA -0.027 4.143 4.170 0.000 0.000 0.251 450 I C 1.970 177.954 176.117 -0.221 0.000 1.134 450 I CA 0.417 61.578 61.300 -0.233 0.000 1.520 450 I CB -0.953 36.695 38.000 -0.588 0.000 1.638 450 I HN -0.189 nan 8.210 nan 0.000 0.431 451 V N 2.054 121.726 119.914 -0.403 0.000 2.255 451 V HA -0.298 3.822 4.120 0.000 0.000 0.247 451 V C 2.599 178.775 176.094 0.136 0.000 1.051 451 V CA 2.429 64.644 62.300 -0.143 0.000 1.018 451 V CB -1.129 30.573 31.823 -0.203 0.000 0.641 451 V HN 0.496 nan 8.190 nan 0.000 0.445 452 H N 1.083 120.168 119.070 0.024 0.000 2.321 452 H HA -0.092 4.464 4.556 0.000 0.000 0.300 452 H C 0.008 175.400 175.328 0.107 0.000 1.087 452 H CA 2.205 58.302 56.048 0.082 0.000 1.319 452 H CB -1.079 28.694 29.762 0.019 0.000 1.379 452 H HN 0.322 nan 8.280 nan 0.000 0.501 453 P HA -0.138 nan 4.420 nan 0.000 0.218 453 P C 1.869 179.229 177.300 0.100 0.000 1.148 453 P CA 0.858 64.062 63.100 0.172 0.000 0.822 453 P CB -0.111 31.701 31.700 0.187 0.000 0.784 454 L N -1.885 119.399 121.223 0.103 0.000 2.049 454 L HA 0.029 4.369 4.340 0.000 0.000 0.203 454 L C 2.006 178.843 176.870 -0.055 0.000 1.074 454 L CA 1.678 56.531 54.840 0.021 0.000 0.749 454 L CB -1.440 40.609 42.059 -0.015 0.000 0.907 454 L HN -0.076 nan 8.230 nan 0.000 0.439 455 W N 0.472 121.748 121.300 -0.040 0.000 2.392 455 W HA -0.135 4.525 4.660 0.000 0.000 0.279 455 W C 2.599 179.093 176.519 -0.042 0.000 1.225 455 W CA 1.397 58.724 57.345 -0.030 0.000 1.233 455 W CB -0.048 29.354 29.460 -0.097 0.000 1.122 455 W HN 0.342 nan 8.180 nan 0.000 0.561 456 E N -0.543 119.675 120.200 0.030 0.000 2.152 456 E HA -0.158 4.192 4.350 0.000 0.000 0.192 456 E C 1.755 178.371 176.600 0.027 0.000 0.983 456 E CA 1.665 58.034 56.400 -0.052 0.000 0.818 456 E CB -0.057 29.540 29.700 -0.171 0.000 0.758 456 E HN 0.070 nan 8.360 nan 0.000 0.467 457 T N 0.536 115.117 114.554 0.045 0.000 2.896 457 T HA -0.118 4.232 4.350 0.000 0.000 0.263 457 T C 1.164 175.895 174.700 0.052 0.000 1.050 457 T CA 0.816 62.937 62.100 0.035 0.000 1.140 457 T CB -0.306 68.580 68.868 0.030 0.000 0.877 457 T HN 0.424 nan 8.240 nan 0.000 0.457 458 W N 2.231 123.468 121.300 -0.106 0.000 2.379 458 W HA -0.047 4.613 4.660 0.000 0.000 0.307 458 W C 2.402 178.894 176.519 -0.046 0.000 1.200 458 W CA 1.118 58.388 57.345 -0.125 0.000 1.297 458 W CB -0.516 28.771 29.460 -0.289 0.000 1.140 458 W HN 0.279 nan 8.180 nan 0.000 0.507 459 A N 0.656 123.569 122.820 0.155 0.000 1.940 459 A HA -0.294 4.026 4.320 0.000 0.000 0.219 459 A C 1.849 179.380 177.584 -0.090 0.000 1.176 459 A CA 2.265 54.332 52.037 0.049 0.000 0.631 459 A CB -1.233 17.832 19.000 0.110 0.000 0.814 459 A HN 0.391 nan 8.150 nan 0.000 0.446 460 D N -0.182 120.174 120.400 -0.074 0.000 2.084 460 D HA -0.159 4.481 4.640 0.000 0.000 0.194 460 D C 1.887 178.092 176.300 -0.159 0.000 0.990 460 D CA 1.586 55.532 54.000 -0.089 0.000 0.826 460 D CB -0.344 40.423 40.800 -0.055 0.000 0.971 460 D HN 0.273 nan 8.370 nan 0.000 0.453 461 L N 0.777 121.859 121.223 -0.235 0.000 2.013 461 L HA -0.161 4.179 4.340 0.000 0.000 0.212 461 L C 1.943 178.592 176.870 -0.367 0.000 1.073 461 L CA 1.903 56.554 54.840 -0.315 0.000 0.753 461 L CB -0.357 41.441 42.059 -0.435 0.000 0.890 461 L HN 0.154 nan 8.230 nan 0.000 0.432 462 V N -1.576 118.051 119.914 -0.477 0.000 3.043 462 V HA 0.222 4.342 4.120 0.000 0.000 0.357 462 V C 0.496 176.456 176.094 -0.224 0.000 1.372 462 V CA -0.469 61.603 62.300 -0.379 0.000 1.214 462 V CB -1.177 30.345 31.823 -0.502 0.000 1.224 462 V HN 0.580 nan 8.190 nan 0.000 0.507 463 Q N 1.804 121.499 119.800 -0.175 0.000 2.333 463 Q HA 0.202 4.542 4.340 0.000 0.000 0.299 463 Q C -1.648 174.299 176.000 -0.089 0.000 1.067 463 Q CA -0.489 55.249 55.803 -0.108 0.000 0.943 463 Q CB 0.307 28.994 28.738 -0.084 0.000 1.233 463 Q HN 0.447 nan 8.270 nan 0.000 0.401 464 P HA 0.089 nan 4.420 nan 0.000 0.266 464 P C -0.479 176.789 177.300 -0.053 0.000 1.381 464 P CA -0.110 62.958 63.100 -0.054 0.000 0.940 464 P CB 0.447 32.123 31.700 -0.041 0.000 1.435 465 D N 2.217 122.578 120.400 -0.064 0.000 2.200 465 D HA -0.186 4.454 4.640 0.000 0.000 0.192 465 D C 1.507 177.778 176.300 -0.047 0.000 1.008 465 D CA 1.985 55.953 54.000 -0.053 0.000 0.872 465 D CB -0.521 40.246 40.800 -0.056 0.000 0.923 465 D HN 0.254 nan 8.370 nan 0.000 0.447 466 A N 0.049 122.856 122.820 -0.022 0.000 2.684 466 A HA 0.099 4.419 4.320 0.000 0.000 0.288 466 A C 1.571 179.131 177.584 -0.039 0.000 1.337 466 A CA -0.260 51.767 52.037 -0.015 0.000 0.946 466 A CB 0.254 19.365 19.000 0.185 0.000 1.093 466 A HN -0.074 nan 8.150 nan 0.000 0.543 467 Q N 0.706 120.478 119.800 -0.046 0.000 2.079 467 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 467 Q C 0.769 176.737 176.000 -0.053 0.000 0.974 467 Q CA 1.643 57.424 55.803 -0.037 0.000 0.840 467 Q CB -0.071 28.650 28.738 -0.029 0.000 0.898 467 Q HN 0.672 nan 8.270 nan 0.000 0.430 468 D N -0.080 120.276 120.400 -0.073 0.000 2.264 468 D HA -0.072 4.568 4.640 0.000 0.000 0.208 468 D C 1.948 178.180 176.300 -0.113 0.000 0.966 468 D CA 0.444 54.400 54.000 -0.073 0.000 0.864 468 D CB 0.064 40.826 40.800 -0.063 0.000 0.933 468 D HN 0.299 nan 8.370 nan 0.000 0.499 469 I N 0.592 121.042 120.570 -0.200 0.000 2.202 469 I HA -0.212 3.958 4.170 0.000 0.000 0.242 469 I C 2.433 178.415 176.117 -0.224 0.000 1.091 469 I CA 0.630 61.743 61.300 -0.312 0.000 1.368 469 I CB -0.033 37.632 38.000 -0.559 0.000 1.058 469 I HN -0.034 nan 8.210 nan 0.000 0.410 470 L N 0.235 121.375 121.223 -0.138 0.000 2.046 470 L HA -0.252 4.088 4.340 0.000 0.000 0.208 470 L C 2.183 179.038 176.870 -0.025 0.000 1.077 470 L CA 1.302 56.098 54.840 -0.073 0.000 0.747 470 L CB -0.736 41.307 42.059 -0.026 0.000 0.896 470 L HN 0.281 nan 8.230 nan 0.000 0.432 471 D N -0.528 119.858 120.400 -0.023 0.000 2.104 471 D HA -0.163 4.477 4.640 0.000 0.000 0.194 471 D C 2.141 178.444 176.300 0.004 0.000 0.994 471 D CA 1.747 55.749 54.000 0.003 0.000 0.830 471 D CB -0.302 40.498 40.800 -0.001 0.000 0.959 471 D HN 0.244 nan 8.370 nan 0.000 0.452 472 T N 1.339 115.881 114.554 -0.020 0.000 2.708 472 T HA -0.143 4.207 4.350 0.000 0.000 0.266 472 T C 1.915 176.605 174.700 -0.017 0.000 1.037 472 T CA 0.594 62.688 62.100 -0.010 0.000 1.146 472 T CB -0.401 68.461 68.868 -0.010 0.000 0.865 472 T HN 0.031 nan 8.240 nan 0.000 0.435 473 L N 1.509 122.694 121.223 -0.063 0.000 2.043 473 L HA -0.077 4.263 4.340 0.000 0.000 0.212 473 L C 2.372 179.269 176.870 0.045 0.000 1.075 473 L CA 1.879 56.681 54.840 -0.063 0.000 0.752 473 L CB -0.651 41.344 42.059 -0.106 0.000 0.891 473 L HN 0.241 nan 8.230 nan 0.000 0.432 474 E N -0.810 119.433 120.200 0.072 0.000 2.072 474 E HA -0.210 4.140 4.350 0.000 0.000 0.190 474 E C 1.676 178.337 176.600 0.103 0.000 0.982 474 E CA 1.323 57.781 56.400 0.097 0.000 0.803 474 E CB -0.004 29.749 29.700 0.088 0.000 0.755 474 E HN 0.579 nan 8.360 nan 0.000 0.453 475 D N 0.704 121.158 120.400 0.090 0.000 2.097 475 D HA -0.153 4.487 4.640 0.000 0.000 0.195 475 D C 1.696 178.103 176.300 0.178 0.000 0.989 475 D CA 0.840 54.907 54.000 0.112 0.000 0.827 475 D CB -0.474 40.374 40.800 0.080 0.000 0.966 475 D HN 0.157 nan 8.370 nan 0.000 0.456 476 N N 0.765 119.570 118.700 0.176 0.000 2.104 476 N HA -0.148 4.592 4.740 0.000 0.000 0.190 476 N C 1.761 177.531 175.510 0.433 0.000 1.024 476 N CA 0.496 53.731 53.050 0.307 0.000 0.853 476 N CB -0.294 38.344 38.487 0.252 0.000 1.008 476 N HN 0.131 nan 8.380 nan 0.000 0.424 477 R N 1.384 122.068 120.500 0.307 0.000 2.083 477 R HA -0.036 4.304 4.340 0.000 0.000 0.237 477 R C 1.087 177.552 176.300 0.275 0.000 1.137 477 R CA 1.262 57.543 56.100 0.301 0.000 0.951 477 R CB -0.516 29.888 30.300 0.174 0.000 0.851 477 R HN 0.261 nan 8.270 nan 0.000 0.434 478 N N -0.265 118.560 118.700 0.208 0.000 2.309 478 N HA -0.177 4.563 4.740 0.000 0.000 0.182 478 N C 1.377 176.986 175.510 0.164 0.000 1.018 478 N CA 0.992 54.135 53.050 0.155 0.000 0.876 478 N CB -0.513 38.044 38.487 0.116 0.000 0.972 478 N HN 0.317 nan 8.380 nan 0.000 0.434 479 W N 0.852 122.175 121.300 0.038 0.000 2.358 479 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 479 W C 1.562 178.013 176.519 -0.115 0.000 1.208 479 W CA 1.155 58.459 57.345 -0.070 0.000 1.274 479 W CB -0.432 28.936 29.460 -0.153 0.000 1.138 479 W HN 0.022 nan 8.180 nan 0.000 0.515 480 Y N -0.006 120.424 120.300 0.218 0.000 2.337 480 Y HA -0.162 4.388 4.550 0.000 0.000 0.293 480 Y C 2.538 178.425 175.900 -0.022 0.000 1.123 480 Y CA 1.781 59.916 58.100 0.058 0.000 1.201 480 Y CB -1.205 37.374 38.460 0.199 0.000 1.011 480 Y HN -0.002 nan 8.280 nan 0.000 0.545 481 Q N 0.385 120.284 119.800 0.165 0.000 2.135 481 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 481 Q C 2.016 178.018 176.000 0.002 0.000 0.981 481 Q CA 2.295 58.150 55.803 0.086 0.000 0.856 481 Q CB -0.503 28.284 28.738 0.081 0.000 0.902 481 Q HN 0.282 nan 8.270 nan 0.000 0.425 482 S N -0.320 115.336 115.700 -0.074 0.000 2.469 482 S HA -0.065 4.405 4.470 0.000 0.000 0.238 482 S C 1.490 176.002 174.600 -0.146 0.000 0.998 482 S CA 1.314 59.437 58.200 -0.129 0.000 0.957 482 S CB -0.187 62.880 63.200 -0.220 0.000 0.764 482 S HN 0.476 nan 8.310 nan 0.000 0.514 483 M N 0.447 119.960 119.600 -0.145 0.000 2.502 483 M HA 0.246 4.726 4.480 0.000 0.000 0.243 483 M C -0.161 176.120 176.300 -0.032 0.000 1.130 483 M CA 0.463 55.695 55.300 -0.112 0.000 1.055 483 M CB -0.014 32.514 32.600 -0.119 0.000 1.457 483 M HN 0.130 nan 8.290 nan 0.000 0.488 484 I N 3.842 124.407 120.570 -0.008 0.000 2.322 484 I HA 0.179 4.349 4.170 0.000 0.000 0.292 484 I C -1.730 174.387 176.117 0.001 0.000 1.060 484 I CA -1.929 59.378 61.300 0.013 0.000 1.309 484 I CB 0.456 38.477 38.000 0.035 0.000 1.415 484 I HN -0.069 nan 8.210 nan 0.000 0.492 485 P HA -0.017 nan 4.420 nan 0.000 0.268 485 P C 0.055 177.357 177.300 0.003 0.000 1.208 485 P CA -0.106 62.992 63.100 -0.003 0.000 0.777 485 P CB 0.759 32.458 31.700 -0.001 0.000 0.875 486 Q N 2.295 122.095 119.800 0.000 0.000 2.500 486 Q HA -0.368 3.972 4.340 0.000 0.000 0.411 486 Q C 0.577 176.582 176.000 0.009 0.000 1.570 486 Q CA 2.284 58.089 55.803 0.004 0.000 0.901 486 Q CB -2.620 26.121 28.738 0.005 0.000 1.374 486 Q HN 0.976 nan 8.270 nan 0.000 0.973 487 A N -0.262 122.566 122.820 0.014 0.000 2.436 487 A HA 0.092 4.412 4.320 0.000 0.000 0.686 487 A C -1.443 176.153 177.584 0.019 0.000 0.139 487 A CA -0.094 51.955 52.037 0.020 0.000 0.026 487 A CB -2.056 16.959 19.000 0.024 0.000 3.974 487 A HN 0.687 nan 8.150 nan 0.000 0.548 488 P HA 0.000 nan 4.420 nan 0.000 0.216 488 P CA 0.000 63.114 63.100 0.023 0.000 0.800 488 P CB 0.000 31.718 31.700 0.030 0.000 0.726