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 3lti_1_A DATA FIRST_RESID 152 DATA SEQUENCE SPGVFFDSDX XXXXXXXXVL YNARIIPYRG SWLDFEFDPK DNLFVRIDRR DATA SEQUENCE RKLPATIILR ALNYTTEQIL DLFFEKVIFE IRDNKLQXEL VPERLRGETA DATA SEQUENCE SFDIEANGXV YVEXGRRITA RHIRQLEKDD VKLIEVPVEY IAGXVVAXDY DATA SEQUENCE IDESTGELIC AANXELSLDL LAXLSQSGHK RIETLFTNDL DHGPYISETL DATA SEQUENCE RVDPTNDRLS ALVEIYRXXR PGEPPTREAA ESLFENLFFS EDRYDLSAVG DATA SEQUENCE RXXFNRSLLR EEIEGSGILS XDDIIDVXXX LIDIRNGXGE VD 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 0.000 174.701 174.600 0.168 0.000 1.055 152 S CA 0.000 58.270 58.200 0.116 0.000 1.107 152 S CB 0.000 63.276 63.200 0.126 0.000 0.593 153 P HA 0.686 nan 4.420 nan 0.000 0.274 153 P C 0.408 177.765 177.300 0.094 0.000 1.231 153 P CA 0.180 63.348 63.100 0.113 0.000 0.790 153 P CB 0.710 32.461 31.700 0.085 0.000 0.951 154 G N -0.684 108.119 108.800 0.005 0.000 2.356 154 G HA2 0.273 4.236 3.960 0.005 0.000 0.266 154 G HA3 0.273 4.236 3.960 0.005 0.000 0.266 154 G C -1.924 172.706 174.900 -0.449 0.000 1.312 154 G CA -0.225 44.739 45.100 -0.226 0.000 0.922 154 G HN 0.619 nan 8.290 nan 0.000 0.480 155 V N -0.173 119.254 119.914 -0.812 0.000 2.735 155 V HA 0.915 5.039 4.120 0.005 0.000 0.310 155 V C -1.520 173.889 176.094 -1.143 0.000 1.061 155 V CA -0.975 60.862 62.300 -0.772 0.000 0.913 155 V CB 1.521 33.050 31.823 -0.490 0.000 1.005 155 V HN 0.863 nan 8.190 nan 0.000 0.428 156 F N 5.579 125.316 119.950 -0.356 0.000 2.569 156 F HA 0.674 5.204 4.527 0.004 0.000 0.312 156 F C -0.824 174.700 175.800 -0.459 0.000 1.109 156 F CA -0.628 57.227 58.000 -0.242 0.000 0.919 156 F CB 1.974 40.882 39.000 -0.152 0.000 1.211 156 F HN 0.305 nan 8.300 nan 0.000 0.446 157 F N 2.007 122.048 119.950 0.152 0.000 2.460 157 F HA 0.503 5.034 4.527 0.006 0.000 0.341 157 F C -0.209 175.680 175.800 0.148 0.000 1.130 157 F CA -0.544 57.530 58.000 0.123 0.000 0.962 157 F CB 1.408 40.437 39.000 0.048 0.000 1.171 157 F HN 0.401 nan 8.300 nan 0.000 0.436 158 D N 0.504 121.083 120.400 0.299 0.000 2.798 158 D HA 0.694 5.337 4.640 0.005 0.000 0.308 158 D C -0.977 175.480 176.300 0.262 0.000 1.187 158 D CA -0.175 53.965 54.000 0.234 0.000 1.033 158 D CB 2.324 43.212 40.800 0.146 0.000 1.445 158 D HN 0.459 nan 8.370 nan 0.000 0.550 159 S N -0.916 114.881 115.700 0.161 0.000 2.752 159 S HA 0.646 5.119 4.470 0.005 0.000 0.284 159 S C -1.324 173.280 174.600 0.006 0.000 1.189 159 S CA -0.701 57.535 58.200 0.061 0.000 0.835 159 S CB 1.600 64.758 63.200 -0.069 0.000 1.192 159 S HN 0.480 nan 8.310 nan 0.000 0.506 171 L N 7.806 128.831 121.223 -0.330 0.000 2.262 171 L HA 0.572 4.915 4.340 0.005 0.000 0.288 171 L C -0.774 175.996 176.870 -0.166 0.000 1.035 171 L CA -0.525 54.210 54.840 -0.174 0.000 0.820 171 L CB 1.210 43.259 42.059 -0.016 0.000 1.204 171 L HN 0.615 nan 8.230 nan 0.000 0.424 172 Y N 2.585 122.990 120.300 0.175 0.000 2.307 172 Y HA 0.338 4.891 4.550 0.005 0.000 0.324 172 Y C 0.465 176.550 175.900 0.308 0.000 1.238 172 Y CA -0.494 57.746 58.100 0.233 0.000 1.280 172 Y CB 1.106 39.699 38.460 0.222 0.000 1.248 172 Y HN 0.662 nan 8.280 nan 0.000 0.508 173 N N 0.021 118.965 118.700 0.406 0.000 2.610 173 N HA 0.816 5.559 4.740 0.005 0.000 0.264 173 N C -1.933 173.711 175.510 0.223 0.000 1.348 173 N CA -1.000 52.214 53.050 0.274 0.000 0.819 173 N CB 1.656 40.252 38.487 0.182 0.000 1.521 173 N HN 0.689 nan 8.380 nan 0.000 0.497 174 A N -0.048 122.851 122.820 0.131 0.000 2.498 174 A HA 0.879 5.202 4.320 0.005 0.000 0.298 174 A C -1.146 176.418 177.584 -0.034 0.000 1.075 174 A CA -0.765 51.207 52.037 -0.107 0.000 0.714 174 A CB 1.583 20.480 19.000 -0.172 0.000 1.299 174 A HN 0.878 nan 8.150 nan 0.000 0.407 175 R N 1.506 121.929 120.500 -0.128 0.000 2.548 175 R HA 0.624 4.967 4.340 0.005 0.000 0.280 175 R C -2.130 174.149 176.300 -0.034 0.000 1.061 175 R CA -0.524 55.560 56.100 -0.028 0.000 0.915 175 R CB 1.213 31.513 30.300 0.000 0.000 1.210 175 R HN 0.662 nan 8.270 nan 0.000 0.442 176 I N 6.137 126.692 120.570 -0.025 0.000 2.355 176 I HA 0.351 4.524 4.170 0.005 0.000 0.288 176 I C -0.181 175.878 176.117 -0.097 0.000 0.999 176 I CA -0.605 60.699 61.300 0.007 0.000 1.163 176 I CB 1.628 39.691 38.000 0.105 0.000 1.316 176 I HN 0.444 nan 8.210 nan 0.000 0.454 177 I N 8.892 129.371 120.570 -0.152 0.000 2.339 177 I HA 0.375 4.549 4.170 0.005 0.000 0.290 177 I C -2.185 173.863 176.117 -0.115 0.000 0.994 177 I CA -1.783 59.282 61.300 -0.391 0.000 1.191 177 I CB 1.503 39.201 38.000 -0.505 0.000 1.343 177 I HN 0.294 nan 8.210 nan 0.000 0.458 178 P HA 0.103 nan 4.420 nan 0.000 0.283 178 P C 0.014 177.292 177.300 -0.036 0.000 1.278 178 P CA -0.351 62.660 63.100 -0.149 0.000 0.834 178 P CB 1.334 32.725 31.700 -0.514 0.000 1.150 179 Y N 1.321 121.529 120.300 -0.153 0.000 2.220 179 Y HA 0.046 4.595 4.550 -0.001 0.000 0.291 179 Y C 0.739 176.591 175.900 -0.079 0.000 1.129 179 Y CA 1.426 59.476 58.100 -0.083 0.000 1.161 179 Y CB 0.374 38.787 38.460 -0.079 0.000 0.997 179 Y HN 0.202 nan 8.280 nan 0.000 0.522 180 R N -0.177 120.142 120.500 -0.302 0.000 2.628 180 R HA 0.511 4.854 4.340 0.005 0.000 0.288 180 R C -0.386 175.757 176.300 -0.261 0.000 0.980 180 R CA -0.135 55.773 56.100 -0.321 0.000 0.891 180 R CB 1.792 31.933 30.300 -0.266 0.000 1.188 180 R HN 0.421 nan 8.270 nan 0.000 0.450 181 G N 0.896 109.626 108.800 -0.116 0.000 2.422 181 G HA2 -0.186 3.777 3.960 0.005 0.000 0.607 181 G HA3 -0.186 3.777 3.960 0.005 0.000 0.607 181 G C -0.989 174.010 174.900 0.164 0.000 1.270 181 G CA -1.015 44.098 45.100 0.021 0.000 0.992 181 G HN 0.443 nan 8.290 nan 0.000 0.499 182 S N 0.176 116.028 115.700 0.254 0.000 2.548 182 S HA 0.468 4.941 4.470 0.005 0.000 0.277 182 S C 0.042 174.994 174.600 0.587 0.000 1.315 182 S CA -0.167 58.205 58.200 0.287 0.000 1.050 182 S CB 0.338 63.591 63.200 0.089 0.000 0.918 182 S HN 0.515 nan 8.310 nan 0.000 0.497 183 W N 2.214 123.622 121.300 0.180 0.000 2.148 183 W HA 0.380 5.041 4.660 0.003 0.000 0.347 183 W C -0.010 176.619 176.519 0.183 0.000 1.288 183 W CA -0.569 56.877 57.345 0.169 0.000 1.252 183 W CB -0.063 29.443 29.460 0.078 0.000 1.156 183 W HN 0.324 nan 8.180 nan 0.000 0.580 184 L N 3.564 124.943 121.223 0.259 0.000 2.376 184 L HA 0.420 4.763 4.340 0.005 0.000 0.275 184 L C -0.846 175.961 176.870 -0.105 0.000 0.987 184 L CA -0.347 54.480 54.840 -0.022 0.000 0.828 184 L CB 1.026 42.901 42.059 -0.306 0.000 1.249 184 L HN 0.288 nan 8.230 nan 0.000 0.409 185 D N 4.341 124.626 120.400 -0.192 0.000 2.350 185 D HA 0.464 5.108 4.640 0.005 0.000 0.245 185 D C -1.247 174.800 176.300 -0.422 0.000 1.036 185 D CA 0.031 53.940 54.000 -0.151 0.000 0.848 185 D CB 1.982 42.791 40.800 0.016 0.000 1.307 185 D HN 0.221 nan 8.370 nan 0.000 0.469 186 F N 0.923 120.883 119.950 0.017 0.000 2.551 186 F HA 0.316 4.847 4.527 0.005 0.000 0.316 186 F C 0.329 176.128 175.800 -0.002 0.000 1.089 186 F CA -0.759 57.235 58.000 -0.010 0.000 0.915 186 F CB 2.086 41.050 39.000 -0.059 0.000 1.186 186 F HN 0.233 nan 8.300 nan 0.000 0.456 187 E N 1.522 121.824 120.200 0.171 0.000 2.363 187 E HA 0.418 4.771 4.350 0.005 0.000 0.281 187 E C -2.008 174.651 176.600 0.098 0.000 0.953 187 E CA -0.802 55.680 56.400 0.137 0.000 0.778 187 E CB 1.553 31.341 29.700 0.147 0.000 1.220 187 E HN 0.294 nan 8.360 nan 0.000 0.431 188 F N 2.205 122.268 119.950 0.187 0.000 2.418 188 F HA 0.205 4.735 4.527 0.006 0.000 0.341 188 F C 0.993 176.896 175.800 0.171 0.000 1.120 188 F CA 0.306 58.408 58.000 0.169 0.000 1.232 188 F CB 0.742 39.782 39.000 0.066 0.000 1.175 188 F HN 0.533 nan 8.300 nan 0.000 0.569 189 D N 2.370 123.031 120.400 0.435 0.000 2.437 189 D HA 0.289 4.932 4.640 0.005 0.000 0.259 189 D C -2.325 174.095 176.300 0.200 0.000 1.118 189 D CA -2.256 51.889 54.000 0.241 0.000 1.017 189 D CB 0.533 41.450 40.800 0.196 0.000 1.120 189 D HN 0.115 nan 8.370 nan 0.000 0.541 190 P HA -0.045 nan 4.420 nan 0.000 0.222 190 P C 0.511 177.866 177.300 0.092 0.000 1.147 190 P CA 1.361 64.506 63.100 0.073 0.000 0.790 190 P CB 0.118 31.843 31.700 0.041 0.000 0.780 191 K N -0.925 119.557 120.400 0.138 0.000 2.444 191 K HA 0.015 4.338 4.320 0.005 0.000 0.193 191 K C -0.026 176.688 176.600 0.191 0.000 1.024 191 K CA 0.176 56.550 56.287 0.145 0.000 1.077 191 K CB -0.173 32.416 32.500 0.150 0.000 0.833 191 K HN -0.055 nan 8.250 nan 0.000 0.517 192 D N 0.228 120.762 120.400 0.223 0.000 3.077 192 D HA -0.153 4.490 4.640 0.005 0.000 0.212 192 D C -0.652 175.912 176.300 0.439 0.000 1.125 192 D CA 0.758 54.925 54.000 0.279 0.000 0.970 192 D CB -1.181 39.763 40.800 0.240 0.000 1.110 192 D HN 0.238 nan 8.370 nan 0.000 0.419 193 N N 0.369 119.276 118.700 0.344 0.000 2.503 193 N HA 0.389 5.132 4.740 0.005 0.000 0.267 193 N C -0.014 175.526 175.510 0.049 0.000 1.214 193 N CA -0.210 52.938 53.050 0.163 0.000 0.959 193 N CB 0.819 39.346 38.487 0.067 0.000 1.142 193 N HN 0.152 nan 8.380 nan 0.000 0.455 194 L N 2.023 123.054 121.223 -0.320 0.000 2.322 194 L HA 0.572 4.916 4.340 0.005 0.000 0.281 194 L C -1.353 175.182 176.870 -0.559 0.000 1.014 194 L CA -0.296 54.289 54.840 -0.424 0.000 0.815 194 L CB 0.478 42.238 42.059 -0.499 0.000 1.247 194 L HN 0.359 nan 8.230 nan 0.000 0.421 195 F N 3.645 123.571 119.950 -0.040 0.000 2.577 195 F HA 0.675 5.205 4.527 0.005 0.000 0.318 195 F C -0.244 175.586 175.800 0.050 0.000 1.065 195 F CA -0.862 57.151 58.000 0.022 0.000 0.929 195 F CB 2.124 41.132 39.000 0.013 0.000 1.237 195 F HN 0.215 nan 8.300 nan 0.000 0.468 196 V N 3.133 123.151 119.914 0.173 0.000 2.628 196 V HA 0.658 4.781 4.120 0.005 0.000 0.306 196 V C -0.913 175.164 176.094 -0.028 0.000 1.045 196 V CA -0.657 61.591 62.300 -0.087 0.000 0.905 196 V CB 1.936 33.665 31.823 -0.156 0.000 0.997 196 V HN 0.760 nan 8.190 nan 0.000 0.436 197 R N 5.752 126.189 120.500 -0.105 0.000 2.494 197 R HA 0.634 4.977 4.340 0.005 0.000 0.305 197 R C -1.203 175.101 176.300 0.007 0.000 0.959 197 R CA -0.611 55.480 56.100 -0.014 0.000 0.864 197 R CB 2.201 32.509 30.300 0.013 0.000 1.159 197 R HN 0.626 nan 8.270 nan 0.000 0.446 198 I N 2.149 122.765 120.570 0.078 0.000 2.354 198 I HA 0.080 4.253 4.170 0.005 0.000 0.292 198 I C 0.067 176.247 176.117 0.105 0.000 0.989 198 I CA -0.144 61.255 61.300 0.166 0.000 1.188 198 I CB 1.541 39.665 38.000 0.206 0.000 1.342 198 I HN 0.731 nan 8.210 nan 0.000 0.457 199 D N 5.654 126.137 120.400 0.137 0.000 2.837 199 D HA -0.254 4.389 4.640 0.005 0.000 0.230 199 D C 0.516 176.780 176.300 -0.061 0.000 1.152 199 D CA 0.868 54.883 54.000 0.026 0.000 0.736 199 D CB -0.412 40.373 40.800 -0.026 0.000 1.084 199 D HN 0.779 nan 8.370 nan 0.000 0.429 200 R N -2.532 117.962 120.500 -0.010 0.000 3.875 200 R HA -0.256 4.087 4.340 0.005 0.000 0.321 200 R C 0.666 176.936 176.300 -0.051 0.000 1.196 200 R CA 1.503 57.571 56.100 -0.054 0.000 0.868 200 R CB -1.807 28.369 30.300 -0.206 0.000 1.333 200 R HN 0.462 nan 8.270 nan 0.000 0.522 201 R N 1.326 121.812 120.500 -0.024 0.000 2.519 201 R HA 0.284 4.627 4.340 0.005 0.000 0.244 201 R C 0.640 176.936 176.300 -0.007 0.000 1.241 201 R CA -0.676 55.411 56.100 -0.022 0.000 1.120 201 R CB 0.271 30.562 30.300 -0.015 0.000 1.333 201 R HN 0.249 nan 8.270 nan 0.000 0.587 202 R N 1.029 121.527 120.500 -0.004 0.000 2.734 202 R HA 0.069 4.412 4.340 0.005 0.000 0.266 202 R C -0.730 175.583 176.300 0.023 0.000 1.044 202 R CA -0.056 56.043 56.100 -0.002 0.000 1.128 202 R CB 0.267 30.566 30.300 -0.000 0.000 1.010 202 R HN 0.303 nan 8.270 nan 0.000 0.461 203 K N 2.373 122.778 120.400 0.009 0.000 2.412 203 K HA 0.113 4.437 4.320 0.005 0.000 0.281 203 K C -0.362 176.341 176.600 0.172 0.000 1.027 203 K CA 0.131 56.458 56.287 0.067 0.000 0.989 203 K CB 0.442 32.892 32.500 -0.083 0.000 0.935 203 K HN 0.407 nan 8.250 nan 0.000 0.475 204 L N 5.009 126.376 121.223 0.240 0.000 2.346 204 L HA 0.369 4.712 4.340 0.005 0.000 0.276 204 L C -2.316 174.708 176.870 0.256 0.000 1.006 204 L CA -2.814 52.167 54.840 0.235 0.000 0.817 204 L CB 1.818 43.959 42.059 0.137 0.000 1.272 204 L HN 0.323 nan 8.230 nan 0.000 0.421 205 P HA -0.073 nan 4.420 nan 0.000 0.261 205 P C 0.180 177.416 177.300 -0.106 0.000 1.173 205 P CA 0.272 63.231 63.100 -0.234 0.000 0.760 205 P CB 0.834 32.431 31.700 -0.171 0.000 0.783 206 A N 3.680 126.408 122.820 -0.152 0.000 2.067 206 A HA -0.142 4.181 4.320 0.005 0.000 0.219 206 A C 1.899 179.516 177.584 0.055 0.000 1.158 206 A CA 2.005 54.068 52.037 0.043 0.000 0.661 206 A CB -1.544 17.511 19.000 0.092 0.000 0.801 206 A HN 0.579 nan 8.150 nan 0.000 0.452 207 T N -1.502 113.033 114.554 -0.032 0.000 2.929 207 T HA -0.119 4.234 4.350 0.005 0.000 0.271 207 T C 1.746 176.475 174.700 0.048 0.000 1.085 207 T CA 1.121 63.219 62.100 -0.002 0.000 1.125 207 T CB -0.652 68.201 68.868 -0.026 0.000 0.874 207 T HN 0.430 nan 8.240 nan 0.000 0.494 208 I N 0.427 121.026 120.570 0.049 0.000 2.248 208 I HA -0.142 4.032 4.170 0.005 0.000 0.248 208 I C 2.268 178.428 176.117 0.071 0.000 1.107 208 I CA 1.449 62.780 61.300 0.052 0.000 1.373 208 I CB -0.178 37.856 38.000 0.057 0.000 1.055 208 I HN 0.292 nan 8.210 nan 0.000 0.418 209 I N 0.149 120.811 120.570 0.152 0.000 2.439 209 I HA -0.269 3.904 4.170 0.005 0.000 0.251 209 I C 2.151 178.411 176.117 0.239 0.000 1.139 209 I CA 1.133 62.581 61.300 0.247 0.000 1.438 209 I CB 0.067 38.289 38.000 0.370 0.000 1.085 209 I HN 0.235 nan 8.210 nan 0.000 0.427 210 L N 0.059 121.396 121.223 0.190 0.000 2.072 210 L HA -0.145 4.198 4.340 0.005 0.000 0.205 210 L C 2.695 179.712 176.870 0.244 0.000 1.079 210 L CA 1.070 56.034 54.840 0.207 0.000 0.752 210 L CB -0.659 41.459 42.059 0.097 0.000 0.906 210 L HN 0.154 nan 8.230 nan 0.000 0.436 211 R N 0.258 120.835 120.500 0.129 0.000 2.081 211 R HA -0.141 4.202 4.340 0.005 0.000 0.235 211 R C 2.424 178.720 176.300 -0.006 0.000 1.131 211 R CA 1.402 57.546 56.100 0.073 0.000 0.960 211 R CB -0.552 29.765 30.300 0.029 0.000 0.856 211 R HN 0.332 nan 8.270 nan 0.000 0.436 212 A N 1.115 123.869 122.820 -0.110 0.000 1.978 212 A HA -0.101 4.222 4.320 0.005 0.000 0.220 212 A C 1.930 179.376 177.584 -0.229 0.000 1.170 212 A CA 1.128 52.926 52.037 -0.398 0.000 0.636 212 A CB -0.357 18.055 19.000 -0.979 0.000 0.810 212 A HN 0.202 nan 8.150 nan 0.000 0.448 213 L N -1.103 120.159 121.223 0.065 0.000 2.627 213 L HA 0.090 4.433 4.340 0.005 0.000 0.232 213 L C 0.810 177.686 176.870 0.010 0.000 1.150 213 L CA 0.296 55.236 54.840 0.167 0.000 0.917 213 L CB -0.330 41.945 42.059 0.361 0.000 1.104 213 L HN 0.517 nan 8.230 nan 0.000 0.445 214 N N -1.163 117.522 118.700 -0.025 0.000 2.937 214 N HA -0.235 4.508 4.740 0.005 0.000 0.248 214 N C -0.725 174.663 175.510 -0.205 0.000 1.069 214 N CA 0.542 53.517 53.050 -0.125 0.000 0.822 214 N CB -1.566 36.820 38.487 -0.169 0.000 1.122 214 N HN 0.260 nan 8.380 nan 0.000 0.554 215 Y N 0.879 121.186 120.300 0.012 0.000 2.327 215 Y HA 0.325 4.878 4.550 0.005 0.000 0.336 215 Y C 1.568 177.481 175.900 0.021 0.000 1.035 215 Y CA 0.121 58.235 58.100 0.024 0.000 1.165 215 Y CB 0.875 39.365 38.460 0.050 0.000 1.181 215 Y HN 0.118 nan 8.280 nan 0.000 0.494 216 T N -1.734 112.898 114.554 0.130 0.000 2.788 216 T HA 0.051 4.405 4.350 0.005 0.000 0.287 216 T C 1.268 176.034 174.700 0.110 0.000 1.007 216 T CA -0.354 61.797 62.100 0.085 0.000 1.005 216 T CB 0.950 69.844 68.868 0.043 0.000 1.012 216 T HN 0.713 nan 8.240 nan 0.000 0.530 217 T N 0.890 115.489 114.554 0.075 0.000 2.699 217 T HA -0.136 4.217 4.350 0.005 0.000 0.268 217 T C 1.824 176.577 174.700 0.088 0.000 1.036 217 T CA 1.972 64.118 62.100 0.076 0.000 1.147 217 T CB -0.427 68.468 68.868 0.046 0.000 0.862 217 T HN 0.752 nan 8.240 nan 0.000 0.446 218 E N 0.979 121.216 120.200 0.061 0.000 2.051 218 E HA -0.176 4.178 4.350 0.005 0.000 0.192 218 E C 2.549 179.204 176.600 0.092 0.000 0.991 218 E CA 1.072 57.505 56.400 0.055 0.000 0.799 218 E CB -0.174 29.532 29.700 0.011 0.000 0.748 218 E HN 0.583 nan 8.360 nan 0.000 0.449 219 Q N 0.336 120.204 119.800 0.113 0.000 2.124 219 Q HA -0.145 4.198 4.340 0.005 0.000 0.202 219 Q C 2.310 178.408 176.000 0.163 0.000 0.977 219 Q CA 1.005 56.902 55.803 0.156 0.000 0.850 219 Q CB -0.098 28.784 28.738 0.239 0.000 0.901 219 Q HN 0.351 nan 8.270 nan 0.000 0.429 220 I N 0.597 121.276 120.570 0.181 0.000 2.179 220 I HA -0.310 3.864 4.170 0.005 0.000 0.242 220 I C 2.147 178.436 176.117 0.286 0.000 1.088 220 I CA 1.160 62.582 61.300 0.204 0.000 1.357 220 I CB -0.250 37.863 38.000 0.189 0.000 1.051 220 I HN 0.215 nan 8.210 nan 0.000 0.409 221 L N 0.155 121.536 121.223 0.262 0.000 2.083 221 L HA -0.234 4.109 4.340 0.005 0.000 0.209 221 L C 2.082 179.144 176.870 0.320 0.000 1.083 221 L CA 1.160 56.225 54.840 0.375 0.000 0.752 221 L CB -0.709 41.500 42.059 0.251 0.000 0.899 221 L HN 0.268 nan 8.230 nan 0.000 0.433 222 D N 0.122 120.624 120.400 0.171 0.000 2.144 222 D HA -0.129 4.515 4.640 0.005 0.000 0.200 222 D C 2.401 178.699 176.300 -0.002 0.000 0.978 222 D CA 1.041 55.098 54.000 0.095 0.000 0.833 222 D CB -0.093 40.745 40.800 0.062 0.000 0.961 222 D HN 0.270 nan 8.370 nan 0.000 0.470 223 L N -0.816 120.350 121.223 -0.095 0.000 2.083 223 L HA -0.129 4.214 4.340 0.005 0.000 0.209 223 L C 1.650 178.160 176.870 -0.599 0.000 1.083 223 L CA 0.966 55.554 54.840 -0.420 0.000 0.752 223 L CB -0.181 41.441 42.059 -0.728 0.000 0.899 223 L HN -0.013 nan 8.230 nan 0.000 0.433 224 F N -2.164 117.672 119.950 -0.190 0.000 2.704 224 F HA 0.247 4.776 4.527 0.005 0.000 0.304 224 F C 0.058 175.381 175.800 -0.795 0.000 1.094 224 F CA -0.358 57.353 58.000 -0.482 0.000 1.275 224 F CB 0.445 39.076 39.000 -0.615 0.000 1.073 224 F HN -0.215 nan 8.300 nan 0.000 0.586 225 F N -0.226 119.809 119.950 0.143 0.000 2.588 225 F HA 0.413 4.943 4.527 0.006 0.000 0.310 225 F C 0.229 176.076 175.800 0.078 0.000 1.082 225 F CA -1.550 56.518 58.000 0.113 0.000 0.929 225 F CB 1.035 40.092 39.000 0.095 0.000 1.254 225 F HN -0.364 nan 8.300 nan 0.000 0.455 226 E N 1.675 122.051 120.200 0.294 0.000 2.369 226 E HA 0.344 4.697 4.350 0.005 0.000 0.255 226 E C -0.624 176.093 176.600 0.195 0.000 1.172 226 E CA -0.432 56.073 56.400 0.176 0.000 0.932 226 E CB 0.794 30.549 29.700 0.092 0.000 1.040 226 E HN 0.281 nan 8.360 nan 0.000 0.454 227 K N 0.390 120.847 120.400 0.095 0.000 2.259 227 K HA 0.459 4.782 4.320 0.005 0.000 0.252 227 K C -0.760 175.843 176.600 0.005 0.000 0.936 227 K CA -0.977 55.354 56.287 0.072 0.000 0.810 227 K CB 1.968 34.499 32.500 0.051 0.000 1.143 227 K HN 0.146 nan 8.250 nan 0.000 0.427 228 V N 4.061 123.977 119.914 0.003 0.000 2.347 228 V HA 0.314 4.438 4.120 0.005 0.000 0.280 228 V C 0.025 175.970 176.094 -0.249 0.000 1.021 228 V CA -0.888 61.323 62.300 -0.148 0.000 0.847 228 V CB 1.051 32.809 31.823 -0.108 0.000 0.990 228 V HN 0.505 nan 8.190 nan 0.000 0.444 229 I N 5.462 125.845 120.570 -0.312 0.000 2.331 229 I HA 0.477 4.650 4.170 0.005 0.000 0.292 229 I C -0.245 175.634 176.117 -0.396 0.000 0.998 229 I CA -0.381 60.791 61.300 -0.214 0.000 1.267 229 I CB 0.871 38.813 38.000 -0.097 0.000 1.386 229 I HN 0.364 nan 8.210 nan 0.000 0.476 230 F N 3.979 123.939 119.950 0.017 0.000 2.470 230 F HA 0.479 5.009 4.527 0.005 0.000 0.329 230 F C 0.649 176.445 175.800 -0.007 0.000 1.072 230 F CA -0.646 57.358 58.000 0.007 0.000 0.989 230 F CB 1.397 40.395 39.000 -0.003 0.000 1.193 230 F HN 0.371 nan 8.300 nan 0.000 0.481 231 E N 2.482 122.792 120.200 0.183 0.000 2.222 231 E HA 0.524 4.877 4.350 0.005 0.000 0.267 231 E C -1.187 175.458 176.600 0.076 0.000 0.884 231 E CA -0.640 55.816 56.400 0.094 0.000 0.764 231 E CB 2.705 32.438 29.700 0.055 0.000 1.169 231 E HN 0.411 nan 8.360 nan 0.000 0.413 232 I N 2.128 122.725 120.570 0.045 0.000 2.354 232 I HA 0.681 4.854 4.170 0.005 0.000 0.292 232 I C 0.222 176.349 176.117 0.016 0.000 0.989 232 I CA -0.257 61.055 61.300 0.020 0.000 1.188 232 I CB 1.262 39.264 38.000 0.004 0.000 1.342 232 I HN 0.593 nan 8.210 nan 0.000 0.457 233 R N 2.886 123.392 120.500 0.009 0.000 2.728 233 R HA 0.332 4.675 4.340 0.005 0.000 0.259 233 R C -0.545 175.756 176.300 0.002 0.000 1.057 233 R CA -0.729 55.375 56.100 0.007 0.000 0.908 233 R CB 0.188 30.495 30.300 0.011 0.000 1.259 233 R HN 0.718 nan 8.270 nan 0.000 0.472 234 D N 1.594 121.994 120.400 -0.000 0.000 2.811 234 D HA -0.208 4.435 4.640 0.005 0.000 0.231 234 D C 0.150 176.446 176.300 -0.006 0.000 1.157 234 D CA 1.556 55.555 54.000 -0.002 0.000 0.716 234 D CB -0.600 40.200 40.800 -0.001 0.000 1.077 234 D HN 0.924 nan 8.370 nan 0.000 0.428 235 N N -0.555 118.140 118.700 -0.008 0.000 2.661 235 N HA -0.257 4.487 4.740 0.005 0.000 0.249 235 N C 0.107 175.607 175.510 -0.017 0.000 1.142 235 N CA 2.010 55.053 53.050 -0.013 0.000 0.727 235 N CB -0.317 38.162 38.487 -0.013 0.000 1.099 235 N HN 0.814 nan 8.380 nan 0.000 0.558 236 K N -0.598 119.793 120.400 -0.015 0.000 2.306 236 K HA 0.637 4.960 4.320 0.005 0.000 0.236 236 K C -0.406 176.184 176.600 -0.017 0.000 1.013 236 K CA -0.863 55.411 56.287 -0.021 0.000 0.857 236 K CB 1.308 33.798 32.500 -0.018 0.000 1.214 236 K HN 0.025 nan 8.250 nan 0.000 0.449 237 L N 1.583 122.790 121.223 -0.027 0.000 2.329 237 L HA 0.425 4.768 4.340 0.005 0.000 0.279 237 L C -0.227 176.656 176.870 0.021 0.000 1.014 237 L CA -0.717 54.118 54.840 -0.008 0.000 0.814 237 L CB 1.857 43.884 42.059 -0.052 0.000 1.257 237 L HN 0.722 nan 8.230 nan 0.000 0.424 241 L N 3.312 124.473 121.223 -0.104 0.000 2.276 241 L HA 0.420 4.763 4.340 0.005 0.000 0.286 241 L C -1.087 175.714 176.870 -0.115 0.000 1.061 241 L CA -0.441 54.340 54.840 -0.098 0.000 0.807 241 L CB 1.453 43.464 42.059 -0.080 0.000 1.177 241 L HN 0.360 nan 8.230 nan 0.000 0.429 242 V N 8.638 128.470 119.914 -0.136 0.000 2.294 242 V HA 0.306 4.429 4.120 0.005 0.000 0.272 242 V C -1.609 174.410 176.094 -0.126 0.000 1.027 242 V CA -1.009 61.203 62.300 -0.146 0.000 0.823 242 V CB 1.053 32.753 31.823 -0.206 0.000 1.030 242 V HN 0.746 nan 8.190 nan 0.000 0.457 243 P HA -0.182 nan 4.420 nan 0.000 0.216 243 P C 1.672 178.940 177.300 -0.053 0.000 1.150 243 P CA 0.916 63.970 63.100 -0.076 0.000 0.843 243 P CB 0.455 32.110 31.700 -0.076 0.000 0.787 244 E N 0.565 120.729 120.200 -0.061 0.000 2.136 244 E HA -0.260 4.093 4.350 0.005 0.000 0.202 244 E C 1.871 178.457 176.600 -0.023 0.000 1.019 244 E CA 1.678 58.054 56.400 -0.039 0.000 0.819 244 E CB -0.618 29.047 29.700 -0.059 0.000 0.739 244 E HN 0.143 nan 8.360 nan 0.000 0.458 245 R N -0.431 120.018 120.500 -0.085 0.000 2.241 245 R HA -0.035 4.309 4.340 0.005 0.000 0.224 245 R C 2.175 178.535 176.300 0.101 0.000 1.101 245 R CA 1.118 57.194 56.100 -0.039 0.000 0.995 245 R CB -0.268 29.893 30.300 -0.232 0.000 0.870 245 R HN 0.299 nan 8.270 nan 0.000 0.463 246 L N 0.127 121.382 121.223 0.054 0.000 2.492 246 L HA 0.039 4.382 4.340 0.005 0.000 0.223 246 L C 1.140 178.050 176.870 0.068 0.000 1.132 246 L CA 0.027 54.905 54.840 0.062 0.000 0.850 246 L CB -0.198 41.868 42.059 0.012 0.000 0.966 246 L HN 0.054 nan 8.230 nan 0.000 0.454 247 R N 0.681 121.224 120.500 0.072 0.000 2.538 247 R HA 0.126 4.469 4.340 0.005 0.000 0.282 247 R C 1.139 177.485 176.300 0.077 0.000 1.009 247 R CA 1.071 57.212 56.100 0.069 0.000 1.063 247 R CB 0.202 30.542 30.300 0.066 0.000 0.945 247 R HN 0.301 nan 8.270 nan 0.000 0.414 248 G N 2.482 111.319 108.800 0.063 0.000 2.176 248 G HA2 -0.269 3.694 3.960 0.005 0.000 0.253 248 G HA3 -0.269 3.694 3.960 0.005 0.000 0.253 248 G C -0.138 174.795 174.900 0.055 0.000 0.979 248 G CA 0.334 45.469 45.100 0.057 0.000 0.641 248 G HN 0.625 nan 8.290 nan 0.000 0.530 249 E N -0.008 120.225 120.200 0.056 0.000 2.239 249 E HA 0.612 4.966 4.350 0.005 0.000 0.261 249 E C -0.407 176.209 176.600 0.025 0.000 1.016 249 E CA -0.458 55.971 56.400 0.047 0.000 0.882 249 E CB 1.157 30.891 29.700 0.057 0.000 1.190 249 E HN 0.094 nan 8.360 nan 0.000 0.415 250 T N 0.865 115.426 114.554 0.012 0.000 2.824 250 T HA 0.420 4.773 4.350 0.005 0.000 0.280 250 T C -0.363 174.297 174.700 -0.066 0.000 0.995 250 T CA -0.679 61.413 62.100 -0.013 0.000 1.009 250 T CB 1.369 70.238 68.868 0.002 0.000 0.955 250 T HN 0.536 nan 8.240 nan 0.000 0.452 251 A N 2.094 124.835 122.820 -0.131 0.000 2.492 251 A HA 0.376 4.699 4.320 0.005 0.000 0.254 251 A C 1.284 178.738 177.584 -0.216 0.000 1.091 251 A CA -0.271 51.602 52.037 -0.273 0.000 0.768 251 A CB -0.043 18.768 19.000 -0.316 0.000 1.028 251 A HN 0.929 nan 8.150 nan 0.000 0.498 252 S N 1.388 116.924 115.700 -0.272 0.000 2.540 252 S HA 0.482 4.956 4.470 0.005 0.000 0.218 252 S C 0.030 174.687 174.600 0.095 0.000 0.977 252 S CA 0.069 58.255 58.200 -0.023 0.000 0.918 252 S CB -0.664 62.630 63.200 0.158 0.000 0.806 252 S HN 1.200 nan 8.310 nan 0.000 0.496 253 F N -1.716 118.197 119.950 -0.063 0.000 2.741 253 F HA 0.624 5.154 4.527 0.005 0.000 0.311 253 F C -1.630 174.129 175.800 -0.069 0.000 1.149 253 F CA -1.525 56.435 58.000 -0.066 0.000 0.930 253 F CB -0.024 38.919 39.000 -0.095 0.000 1.312 253 F HN -0.309 nan 8.300 nan 0.000 0.450 254 D N 2.336 122.814 120.400 0.131 0.000 2.412 254 D HA 0.249 4.892 4.640 0.005 0.000 0.257 254 D C 0.015 176.373 176.300 0.096 0.000 1.217 254 D CA 0.613 54.641 54.000 0.047 0.000 0.897 254 D CB 0.717 41.556 40.800 0.065 0.000 1.132 254 D HN 0.498 nan 8.370 nan 0.000 0.493 255 I N 3.776 124.315 120.570 -0.051 0.000 2.322 255 I HA 0.126 4.299 4.170 0.005 0.000 0.292 255 I C 0.753 176.934 176.117 0.106 0.000 1.060 255 I CA -0.139 61.158 61.300 -0.005 0.000 1.309 255 I CB 0.203 38.112 38.000 -0.153 0.000 1.415 255 I HN 0.340 nan 8.210 nan 0.000 0.492 256 E N 6.306 126.596 120.200 0.150 0.000 2.390 256 E HA 0.896 5.249 4.350 0.005 0.000 0.277 256 E C -1.706 175.003 176.600 0.182 0.000 0.939 256 E CA -1.219 55.306 56.400 0.208 0.000 0.769 256 E CB 2.646 32.421 29.700 0.125 0.000 1.251 256 E HN 0.508 nan 8.360 nan 0.000 0.450 257 A N 1.619 124.592 122.820 0.256 0.000 2.589 257 A HA 0.525 4.848 4.320 0.005 0.000 0.296 257 A C -0.734 176.959 177.584 0.182 0.000 1.062 257 A CA -0.408 51.733 52.037 0.173 0.000 0.686 257 A CB 0.703 19.767 19.000 0.107 0.000 1.282 257 A HN 0.915 nan 8.150 nan 0.000 0.404 258 N N 0.430 119.191 118.700 0.102 0.000 2.721 258 N HA -0.019 4.724 4.740 0.005 0.000 0.249 258 N C 0.624 176.166 175.510 0.054 0.000 1.072 258 N CA 1.727 54.822 53.050 0.074 0.000 0.710 258 N CB -1.140 37.399 38.487 0.086 0.000 0.993 258 N HN 2.492 nan 8.380 nan 0.000 0.547 262 Y N 2.930 123.200 120.300 -0.050 0.000 2.269 262 Y HA 0.245 4.799 4.550 0.005 0.000 0.294 262 Y C 0.967 176.757 175.900 -0.183 0.000 1.120 262 Y CA 0.925 58.989 58.100 -0.061 0.000 1.159 262 Y CB 0.711 39.141 38.460 -0.051 0.000 1.024 262 Y HN 0.437 nan 8.280 nan 0.000 0.532 263 V N 0.679 120.531 119.914 -0.102 0.000 2.524 263 V HA 0.197 4.320 4.120 0.005 0.000 0.297 263 V C -0.509 175.476 176.094 -0.181 0.000 1.035 263 V CA -1.561 60.539 62.300 -0.333 0.000 0.867 263 V CB 1.552 33.068 31.823 -0.511 0.000 1.004 263 V HN 0.081 nan 8.190 nan 0.000 0.426 267 R N 1.542 122.022 120.500 -0.033 0.000 2.441 267 R HA 0.358 4.701 4.340 0.005 0.000 0.284 267 R C 0.559 176.864 176.300 0.008 0.000 1.070 267 R CA -0.660 55.440 56.100 0.000 0.000 1.047 267 R CB 0.996 31.297 30.300 0.002 0.000 1.016 267 R HN 0.564 nan 8.270 nan 0.000 0.477 268 R N 2.246 122.777 120.500 0.051 0.000 2.442 268 R HA 0.187 4.530 4.340 0.005 0.000 0.291 268 R C -0.203 176.178 176.300 0.135 0.000 1.069 268 R CA -0.161 55.976 56.100 0.061 0.000 1.022 268 R CB 0.124 30.456 30.300 0.053 0.000 0.976 268 R HN 0.453 nan 8.270 nan 0.000 0.443 269 I N 3.881 124.516 120.570 0.108 0.000 2.452 269 I HA 0.038 4.211 4.170 0.005 0.000 0.287 269 I C 0.893 177.136 176.117 0.210 0.000 1.079 269 I CA 0.022 61.448 61.300 0.209 0.000 1.387 269 I CB 1.194 39.231 38.000 0.062 0.000 1.404 269 I HN 0.823 nan 8.210 nan 0.000 0.522 270 T N 2.456 117.172 114.554 0.270 0.000 2.944 270 T HA 0.528 4.881 4.350 0.005 0.000 0.284 270 T C 1.153 175.860 174.700 0.010 0.000 1.010 270 T CA -0.308 61.798 62.100 0.009 0.000 1.025 270 T CB 1.850 70.591 68.868 -0.213 0.000 1.079 270 T HN 0.582 nan 8.240 nan 0.000 0.516 271 A N 0.818 123.630 122.820 -0.013 0.000 1.948 271 A HA -0.123 4.200 4.320 0.005 0.000 0.220 271 A C 2.452 180.028 177.584 -0.013 0.000 1.177 271 A CA 1.976 54.010 52.037 -0.004 0.000 0.636 271 A CB -0.953 18.041 19.000 -0.009 0.000 0.815 271 A HN 0.956 nan 8.150 nan 0.000 0.449 272 R N -1.242 119.219 120.500 -0.065 0.000 2.081 272 R HA -0.178 4.165 4.340 0.005 0.000 0.235 272 R C 2.030 178.327 176.300 -0.005 0.000 1.131 272 R CA 1.867 57.927 56.100 -0.067 0.000 0.960 272 R CB -0.469 29.751 30.300 -0.133 0.000 0.856 272 R HN 0.779 nan 8.270 nan 0.000 0.436 273 H N -0.227 118.862 119.070 0.032 0.000 2.319 273 H HA -0.125 4.434 4.556 0.005 0.000 0.299 273 H C 2.156 177.501 175.328 0.029 0.000 1.092 273 H CA 1.815 57.893 56.048 0.050 0.000 1.302 273 H CB -0.025 29.756 29.762 0.032 0.000 1.373 273 H HN 0.201 nan 8.280 nan 0.000 0.497 274 I N 0.457 121.106 120.570 0.132 0.000 2.226 274 I HA -0.264 3.909 4.170 0.005 0.000 0.245 274 I C 2.383 178.515 176.117 0.025 0.000 1.100 274 I CA 1.230 62.558 61.300 0.048 0.000 1.374 274 I CB -0.187 37.831 38.000 0.031 0.000 1.057 274 I HN 0.207 nan 8.210 nan 0.000 0.413 275 R N 0.258 120.779 120.500 0.035 0.000 2.096 275 R HA -0.181 4.162 4.340 0.005 0.000 0.235 275 R C 2.317 178.645 176.300 0.047 0.000 1.127 275 R CA 1.291 57.407 56.100 0.027 0.000 0.968 275 R CB -0.271 30.041 30.300 0.020 0.000 0.861 275 R HN 0.495 nan 8.270 nan 0.000 0.440 276 Q N 0.435 120.292 119.800 0.095 0.000 2.050 276 Q HA -0.132 4.212 4.340 0.005 0.000 0.202 276 Q C 2.240 178.321 176.000 0.135 0.000 0.980 276 Q CA 1.257 57.163 55.803 0.171 0.000 0.840 276 Q CB -0.110 28.800 28.738 0.286 0.000 0.898 276 Q HN 0.323 nan 8.270 nan 0.000 0.424 277 L N 0.597 121.805 121.223 -0.025 0.000 2.042 277 L HA -0.231 4.112 4.340 0.005 0.000 0.210 277 L C 2.198 178.982 176.870 -0.143 0.000 1.076 277 L CA 1.399 56.070 54.840 -0.283 0.000 0.749 277 L CB -0.329 41.552 42.059 -0.297 0.000 0.893 277 L HN 0.239 nan 8.230 nan 0.000 0.432 278 E N -0.131 120.029 120.200 -0.066 0.000 2.072 278 E HA -0.257 4.096 4.350 0.005 0.000 0.191 278 E C 2.152 178.740 176.600 -0.019 0.000 0.985 278 E CA 1.038 57.411 56.400 -0.044 0.000 0.801 278 E CB -0.056 29.627 29.700 -0.029 0.000 0.750 278 E HN 0.317 nan 8.360 nan 0.000 0.452 279 K N 0.916 121.321 120.400 0.008 0.000 2.063 279 K HA -0.183 4.140 4.320 0.005 0.000 0.208 279 K C 0.765 177.384 176.600 0.031 0.000 1.048 279 K CA 1.593 57.895 56.287 0.025 0.000 0.928 279 K CB 0.122 32.648 32.500 0.044 0.000 0.713 279 K HN -0.023 nan 8.250 nan 0.000 0.442 280 D N 1.242 121.670 120.400 0.046 0.000 2.328 280 D HA -0.020 4.623 4.640 0.005 0.000 0.226 280 D C -0.521 175.786 176.300 0.011 0.000 1.066 280 D CA 0.417 54.453 54.000 0.060 0.000 0.861 280 D CB 0.083 40.983 40.800 0.166 0.000 0.912 280 D HN 0.207 nan 8.370 nan 0.000 0.521 281 D N -0.003 120.385 120.400 -0.020 0.000 2.751 281 D HA -0.159 4.484 4.640 0.005 0.000 0.233 281 D C -0.381 175.886 176.300 -0.055 0.000 1.149 281 D CA 0.303 54.282 54.000 -0.034 0.000 0.682 281 D CB -1.358 39.432 40.800 -0.016 0.000 1.068 281 D HN 0.118 nan 8.370 nan 0.000 0.429 282 V N 0.468 120.319 119.914 -0.105 0.000 2.439 282 V HA 0.047 4.170 4.120 0.005 0.000 0.271 282 V C 1.511 177.537 176.094 -0.114 0.000 1.040 282 V CA 0.608 62.826 62.300 -0.136 0.000 1.002 282 V CB 1.334 32.980 31.823 -0.295 0.000 1.000 282 V HN 0.093 nan 8.190 nan 0.000 0.477 283 K N 4.069 124.422 120.400 -0.078 0.000 2.483 283 K HA 0.418 4.741 4.320 0.005 0.000 0.206 283 K C -0.803 175.761 176.600 -0.060 0.000 1.086 283 K CA -0.261 55.983 56.287 -0.071 0.000 1.052 283 K CB 0.931 33.397 32.500 -0.056 0.000 0.904 283 K HN 0.423 nan 8.250 nan 0.000 0.557 284 L N 1.770 122.963 121.223 -0.049 0.000 2.562 284 L HA 0.495 4.839 4.340 0.005 0.000 0.266 284 L C -1.653 175.209 176.870 -0.012 0.000 0.949 284 L CA -0.711 54.111 54.840 -0.028 0.000 0.879 284 L CB 1.629 43.678 42.059 -0.016 0.000 1.278 284 L HN 0.134 nan 8.230 nan 0.000 0.404 285 I N -0.104 120.469 120.570 0.006 0.000 2.828 285 I HA 0.617 4.791 4.170 0.005 0.000 0.302 285 I C -0.587 175.551 176.117 0.035 0.000 1.101 285 I CA -0.767 60.553 61.300 0.033 0.000 1.031 285 I CB 2.152 40.188 38.000 0.059 0.000 1.231 285 I HN 0.667 nan 8.210 nan 0.000 0.427 286 E N 3.361 123.576 120.200 0.024 0.000 2.373 286 E HA 0.453 4.806 4.350 0.005 0.000 0.267 286 E C -0.964 175.535 176.600 -0.168 0.000 1.032 286 E CA -0.548 55.832 56.400 -0.032 0.000 0.889 286 E CB 1.437 31.122 29.700 -0.024 0.000 0.984 286 E HN 0.595 nan 8.360 nan 0.000 0.425 287 V N 1.501 121.252 119.914 -0.273 0.000 2.962 287 V HA 0.676 4.799 4.120 0.005 0.000 0.313 287 V C -2.652 173.168 176.094 -0.456 0.000 1.099 287 V CA -2.245 59.646 62.300 -0.682 0.000 0.971 287 V CB 1.488 33.033 31.823 -0.463 0.000 1.028 287 V HN 0.629 nan 8.190 nan 0.000 0.430 288 P HA 0.253 nan 4.420 nan 0.000 0.276 288 P C 0.828 178.037 177.300 -0.152 0.000 1.244 288 P CA -0.139 62.812 63.100 -0.248 0.000 0.801 288 P CB 1.957 33.546 31.700 -0.185 0.000 1.006 289 V N 1.643 121.490 119.914 -0.111 0.000 2.469 289 V HA -0.256 3.867 4.120 0.005 0.000 0.251 289 V C 2.005 178.044 176.094 -0.091 0.000 1.064 289 V CA 2.172 64.406 62.300 -0.110 0.000 1.066 289 V CB -1.068 30.702 31.823 -0.088 0.000 0.667 289 V HN 0.494 nan 8.190 nan 0.000 0.461 290 E N -0.863 119.310 120.200 -0.044 0.000 2.153 290 E HA -0.233 4.120 4.350 0.005 0.000 0.194 290 E C 1.888 178.499 176.600 0.019 0.000 0.988 290 E CA 1.659 58.052 56.400 -0.012 0.000 0.811 290 E CB -0.451 29.262 29.700 0.022 0.000 0.746 290 E HN 0.855 nan 8.360 nan 0.000 0.466 291 Y N 0.613 120.853 120.300 -0.100 0.000 2.242 291 Y HA -0.111 4.442 4.550 0.005 0.000 0.291 291 Y C 1.672 177.498 175.900 -0.124 0.000 1.137 291 Y CA 1.326 59.394 58.100 -0.054 0.000 1.181 291 Y CB 0.053 38.475 38.460 -0.064 0.000 0.989 291 Y HN -0.003 nan 8.280 nan 0.000 0.527 292 I N -0.462 119.956 120.570 -0.253 0.000 2.500 292 I HA -0.154 4.019 4.170 0.005 0.000 0.252 292 I C 2.554 178.467 176.117 -0.340 0.000 1.142 292 I CA 0.852 61.824 61.300 -0.547 0.000 1.451 292 I CB -0.712 36.834 38.000 -0.757 0.000 1.093 292 I HN 0.229 nan 8.210 nan 0.000 0.430 293 A N 1.329 124.019 122.820 -0.216 0.000 2.024 293 A HA -0.005 4.318 4.320 0.005 0.000 0.220 293 A C 1.769 179.274 177.584 -0.131 0.000 1.164 293 A CA 1.283 53.231 52.037 -0.148 0.000 0.643 293 A CB -1.302 17.640 19.000 -0.098 0.000 0.806 293 A HN 0.420 nan 8.150 nan 0.000 0.451 297 V N 4.836 124.750 119.914 -0.001 0.000 2.715 297 V HA 0.777 4.900 4.120 0.005 0.000 0.299 297 V C 0.898 177.017 176.094 0.043 0.000 1.054 297 V CA 0.893 63.231 62.300 0.062 0.000 1.077 297 V CB 1.563 33.451 31.823 0.108 0.000 0.972 297 V HN 1.305 nan 8.190 nan 0.000 0.484 301 Y N 0.555 120.823 120.300 -0.053 0.000 2.373 301 Y HA 0.555 5.108 4.550 0.005 0.000 0.336 301 Y C 0.127 176.037 175.900 0.016 0.000 0.979 301 Y CA -1.026 57.024 58.100 -0.084 0.000 1.080 301 Y CB 1.496 39.790 38.460 -0.277 0.000 1.190 301 Y HN 0.322 nan 8.280 nan 0.000 0.446 302 I N -0.986 119.734 120.570 0.251 0.000 2.707 302 I HA 0.525 4.698 4.170 0.005 0.000 0.309 302 I C -0.159 176.131 176.117 0.289 0.000 1.001 302 I CA -0.970 60.452 61.300 0.204 0.000 1.129 302 I CB 1.613 39.687 38.000 0.124 0.000 1.308 302 I HN 0.437 nan 8.210 nan 0.000 0.466 303 D N 3.773 124.274 120.400 0.168 0.000 2.358 303 D HA 0.022 4.665 4.640 0.005 0.000 0.258 303 D C 0.470 176.804 176.300 0.057 0.000 1.223 303 D CA 0.284 54.348 54.000 0.107 0.000 0.886 303 D CB 1.026 41.865 40.800 0.064 0.000 1.120 303 D HN 0.673 nan 8.370 nan 0.000 0.482 304 E N 1.846 122.046 120.200 -0.000 0.000 2.511 304 E HA -0.078 4.275 4.350 0.005 0.000 0.196 304 E C 1.325 177.916 176.600 -0.015 0.000 1.066 304 E CA 0.017 56.411 56.400 -0.010 0.000 0.871 304 E CB 0.418 30.087 29.700 -0.052 0.000 0.863 304 E HN 0.301 nan 8.360 nan 0.000 0.520 305 S N 0.127 115.817 115.700 -0.017 0.000 2.398 305 S HA -0.093 4.380 4.470 0.005 0.000 0.220 305 S C 2.221 176.822 174.600 0.001 0.000 1.046 305 S CA 1.444 59.638 58.200 -0.011 0.000 0.953 305 S CB -0.064 63.127 63.200 -0.015 0.000 0.856 305 S HN 0.396 nan 8.310 nan 0.000 0.506 306 T N -2.387 112.172 114.554 0.008 0.000 3.043 306 T HA 0.327 4.681 4.350 0.005 0.000 0.263 306 T C 1.660 176.371 174.700 0.018 0.000 1.094 306 T CA 1.302 63.409 62.100 0.012 0.000 1.127 306 T CB -0.334 68.543 68.868 0.015 0.000 0.905 306 T HN 1.047 nan 8.240 nan 0.000 0.490 307 G N 1.215 110.030 108.800 0.025 0.000 2.179 307 G HA2 -0.210 3.754 3.960 0.005 0.000 0.260 307 G HA3 -0.210 3.754 3.960 0.005 0.000 0.260 307 G C -0.165 174.757 174.900 0.036 0.000 0.977 307 G CA 0.127 45.245 45.100 0.030 0.000 0.641 307 G HN 0.618 nan 8.290 nan 0.000 0.533 308 E N -0.028 120.195 120.200 0.038 0.000 2.313 308 E HA 0.473 4.826 4.350 0.005 0.000 0.276 308 E C 0.497 177.129 176.600 0.053 0.000 1.031 308 E CA -0.941 55.482 56.400 0.037 0.000 0.857 308 E CB 1.723 31.441 29.700 0.030 0.000 1.040 308 E HN 0.305 nan 8.360 nan 0.000 0.408 309 L N 3.125 124.376 121.223 0.046 0.000 2.455 309 L HA 0.029 4.372 4.340 0.005 0.000 0.272 309 L C 0.812 177.717 176.870 0.058 0.000 1.174 309 L CA 0.691 55.563 54.840 0.054 0.000 0.869 309 L CB 0.199 42.279 42.059 0.036 0.000 1.130 309 L HN 0.598 nan 8.230 nan 0.000 0.474 310 I N 3.219 123.836 120.570 0.080 0.000 2.729 310 I HA 0.049 4.222 4.170 0.005 0.000 0.256 310 I C 0.372 176.522 176.117 0.055 0.000 1.115 310 I CA 0.681 62.021 61.300 0.067 0.000 1.446 310 I CB 0.188 38.237 38.000 0.083 0.000 1.176 310 I HN 0.757 nan 8.210 nan 0.000 0.446 311 C N -0.283 119.063 119.300 0.077 0.000 3.170 311 C HA 0.865 5.328 4.460 0.005 0.000 0.319 311 C C -0.200 174.822 174.990 0.055 0.000 1.260 311 C CA -1.199 57.856 59.018 0.062 0.000 1.374 311 C CB 0.666 28.447 27.740 0.067 0.000 1.739 311 C HN 0.274 nan 8.230 nan 0.000 0.479 312 A N 1.377 124.214 122.820 0.028 0.000 2.294 312 A HA 0.891 5.214 4.320 0.005 0.000 0.330 312 A C 0.521 178.107 177.584 0.003 0.000 1.133 312 A CA 0.194 52.235 52.037 0.006 0.000 0.836 312 A CB 0.480 19.483 19.000 0.004 0.000 1.190 312 A HN 2.586 nan 8.150 nan 0.000 0.492 313 A N 1.705 124.514 122.820 -0.018 0.000 2.565 313 A HA 0.427 4.750 4.320 0.005 0.000 0.237 313 A C 0.753 178.337 177.584 -0.001 0.000 1.053 313 A CA 1.080 53.109 52.037 -0.013 0.000 0.755 313 A CB -0.740 18.250 19.000 -0.016 0.000 0.980 313 A HN 1.973 nan 8.150 nan 0.000 0.506 317 L N 1.853 123.040 121.223 -0.059 0.000 2.472 317 L HA 0.475 4.818 4.340 0.005 0.000 0.260 317 L C 0.476 177.305 176.870 -0.069 0.000 1.209 317 L CA 0.273 55.071 54.840 -0.070 0.000 0.817 317 L CB 0.615 42.611 42.059 -0.104 0.000 1.106 317 L HN 0.671 nan 8.230 nan 0.000 0.479 318 S N -0.348 115.312 115.700 -0.068 0.000 2.625 318 S HA 0.412 4.886 4.470 0.005 0.000 0.271 318 S C 0.477 175.040 174.600 -0.061 0.000 1.161 318 S CA -0.981 57.185 58.200 -0.057 0.000 0.820 318 S CB 1.048 64.224 63.200 -0.039 0.000 1.137 318 S HN 0.491 nan 8.310 nan 0.000 0.470 319 L N 0.571 121.764 121.223 -0.051 0.000 2.042 319 L HA -0.120 4.223 4.340 0.005 0.000 0.210 319 L C 2.465 179.308 176.870 -0.044 0.000 1.076 319 L CA 2.252 57.062 54.840 -0.050 0.000 0.749 319 L CB -0.716 41.321 42.059 -0.038 0.000 0.893 319 L HN 0.884 nan 8.230 nan 0.000 0.432 320 D N 0.335 120.714 120.400 -0.035 0.000 2.084 320 D HA -0.187 4.457 4.640 0.005 0.000 0.194 320 D C 2.320 178.602 176.300 -0.031 0.000 0.990 320 D CA 1.305 55.288 54.000 -0.028 0.000 0.826 320 D CB -0.023 40.765 40.800 -0.020 0.000 0.971 320 D HN 0.168 nan 8.370 nan 0.000 0.453 321 L N -0.133 121.068 121.223 -0.036 0.000 2.083 321 L HA -0.122 4.222 4.340 0.005 0.000 0.209 321 L C 2.592 179.426 176.870 -0.060 0.000 1.083 321 L CA 0.549 55.366 54.840 -0.040 0.000 0.752 321 L CB -0.350 41.686 42.059 -0.039 0.000 0.899 321 L HN 0.205 nan 8.230 nan 0.000 0.433 322 L N -0.376 120.801 121.223 -0.075 0.000 2.046 322 L HA -0.096 4.247 4.340 0.005 0.000 0.208 322 L C 1.802 178.630 176.870 -0.070 0.000 1.077 322 L CA 0.418 55.201 54.840 -0.094 0.000 0.747 322 L CB -0.570 41.421 42.059 -0.114 0.000 0.896 322 L HN 0.207 nan 8.230 nan 0.000 0.432 326 S N 0.276 115.961 115.700 -0.025 0.000 2.356 326 S HA -0.248 4.225 4.470 0.005 0.000 0.223 326 S C 1.692 176.289 174.600 -0.005 0.000 1.032 326 S CA 2.365 60.556 58.200 -0.016 0.000 1.005 326 S CB 0.050 63.232 63.200 -0.030 0.000 0.867 326 S HN 0.398 nan 8.310 nan 0.000 0.449 327 Q N 1.561 121.358 119.800 -0.005 0.000 2.170 327 Q HA -0.059 4.284 4.340 0.005 0.000 0.203 327 Q C 2.064 178.064 176.000 0.001 0.000 0.976 327 Q CA 2.265 58.066 55.803 -0.003 0.000 0.858 327 Q CB -0.666 28.071 28.738 -0.003 0.000 0.907 327 Q HN 0.701 nan 8.270 nan 0.000 0.433 328 S N -1.950 113.761 115.700 0.017 0.000 2.515 328 S HA 0.170 4.643 4.470 0.005 0.000 0.231 328 S C 1.438 176.013 174.600 -0.042 0.000 0.987 328 S CA 0.607 58.816 58.200 0.015 0.000 0.936 328 S CB -0.102 63.151 63.200 0.087 0.000 0.766 328 S HN 0.732 nan 8.310 nan 0.000 0.528 329 G N 0.421 109.201 108.800 -0.035 0.000 2.176 329 G HA2 -0.202 3.761 3.960 0.005 0.000 0.232 329 G HA3 -0.202 3.761 3.960 0.005 0.000 0.232 329 G C -0.058 174.785 174.900 -0.096 0.000 0.986 329 G CA -0.013 45.046 45.100 -0.068 0.000 0.643 329 G HN 0.629 nan 8.290 nan 0.000 0.522 330 H N 0.624 119.674 119.070 -0.034 0.000 2.848 330 H HA 0.277 4.836 4.556 0.005 0.000 0.341 330 H C 1.002 176.299 175.328 -0.052 0.000 1.060 330 H CA 0.542 56.559 56.048 -0.050 0.000 1.444 330 H CB 1.206 30.889 29.762 -0.131 0.000 1.446 330 H HN 0.105 nan 8.280 nan 0.000 0.583 331 K N 2.519 122.983 120.400 0.106 0.000 2.412 331 K HA 0.156 4.479 4.320 0.005 0.000 0.202 331 K C 0.414 177.052 176.600 0.063 0.000 1.102 331 K CA 0.092 56.415 56.287 0.060 0.000 1.027 331 K CB 1.279 33.803 32.500 0.041 0.000 0.931 331 K HN 0.393 nan 8.250 nan 0.000 0.557 332 R N 0.729 121.278 120.500 0.081 0.000 2.621 332 R HA 0.491 4.834 4.340 0.005 0.000 0.292 332 R C -0.721 175.568 176.300 -0.018 0.000 0.969 332 R CA -0.809 55.333 56.100 0.069 0.000 0.887 332 R CB 1.402 31.768 30.300 0.109 0.000 1.180 332 R HN -0.110 nan 8.270 nan 0.000 0.450 333 I N 0.856 121.438 120.570 0.021 0.000 2.478 333 I HA 0.256 4.429 4.170 0.005 0.000 0.287 333 I C 0.086 176.314 176.117 0.184 0.000 1.042 333 I CA -0.378 60.905 61.300 -0.029 0.000 1.067 333 I CB 2.052 39.996 38.000 -0.093 0.000 1.233 333 I HN 0.415 nan 8.210 nan 0.000 0.431 334 E N 4.697 125.052 120.200 0.258 0.000 2.200 334 E HA 0.609 4.962 4.350 0.005 0.000 0.283 334 E C -0.636 176.083 176.600 0.197 0.000 1.015 334 E CA -0.352 56.171 56.400 0.204 0.000 0.819 334 E CB 1.017 30.826 29.700 0.182 0.000 1.081 334 E HN 0.720 nan 8.360 nan 0.000 0.397 335 T N 1.030 115.684 114.554 0.167 0.000 2.887 335 T HA 0.474 4.827 4.350 0.005 0.000 0.292 335 T C -0.101 174.643 174.700 0.073 0.000 1.087 335 T CA -0.942 61.239 62.100 0.135 0.000 1.009 335 T CB 0.684 69.689 68.868 0.228 0.000 1.203 335 T HN 0.332 nan 8.240 nan 0.000 0.518 336 L N 1.733 122.949 121.223 -0.011 0.000 2.349 336 L HA 0.442 4.785 4.340 0.005 0.000 0.275 336 L C -0.254 176.614 176.870 -0.002 0.000 1.115 336 L CA -0.937 53.849 54.840 -0.090 0.000 0.820 336 L CB 0.346 42.155 42.059 -0.418 0.000 1.135 336 L HN 0.628 nan 8.230 nan 0.000 0.445 337 F N 3.593 123.511 119.950 -0.052 0.000 2.413 337 F HA 0.403 4.933 4.527 0.005 0.000 0.359 337 F C 0.409 176.203 175.800 -0.009 0.000 1.122 337 F CA -0.476 57.499 58.000 -0.042 0.000 1.160 337 F CB 0.657 39.619 39.000 -0.063 0.000 1.146 337 F HN 0.523 nan 8.300 nan 0.000 0.514 338 T N 3.086 117.210 114.554 -0.716 0.000 2.883 338 T HA 0.749 5.102 4.350 0.005 0.000 0.296 338 T C -0.908 173.406 174.700 -0.645 0.000 1.117 338 T CA -0.848 60.894 62.100 -0.597 0.000 1.006 338 T CB 2.124 70.798 68.868 -0.323 0.000 1.191 338 T HN 0.716 nan 8.240 nan 0.000 0.508 339 N N -0.775 117.698 118.700 -0.378 0.000 3.278 339 N HA 0.411 5.155 4.740 0.005 0.000 0.307 339 N C -0.901 174.543 175.510 -0.110 0.000 1.551 339 N CA -0.888 52.040 53.050 -0.203 0.000 0.794 339 N CB 0.198 38.610 38.487 -0.125 0.000 1.770 339 N HN 0.522 nan 8.380 nan 0.000 0.612 340 D N -0.727 119.644 120.400 -0.049 0.000 2.368 340 D HA 0.300 4.944 4.640 0.005 0.000 0.218 340 D C 0.577 176.883 176.300 0.009 0.000 1.112 340 D CA 0.191 54.180 54.000 -0.017 0.000 0.834 340 D CB 0.781 41.581 40.800 -0.000 0.000 0.953 340 D HN 0.352 nan 8.370 nan 0.000 0.505 341 L N 0.176 121.402 121.223 0.005 0.000 3.534 341 L HA 0.059 4.402 4.340 0.005 0.000 0.174 341 L C 1.185 178.053 176.870 -0.003 0.000 1.215 341 L CA 0.027 54.876 54.840 0.016 0.000 0.857 341 L CB 0.211 42.283 42.059 0.021 0.000 1.502 341 L HN -0.191 nan 8.230 nan 0.000 0.614 342 D N -2.254 118.115 120.400 -0.051 0.000 2.349 342 D HA -0.041 4.602 4.640 0.005 0.000 0.214 342 D C 0.547 176.595 176.300 -0.419 0.000 1.063 342 D CA 0.448 54.334 54.000 -0.191 0.000 0.847 342 D CB 0.085 40.750 40.800 -0.224 0.000 0.933 342 D HN 0.308 nan 8.370 nan 0.000 0.513 343 H N 0.390 119.446 119.070 -0.023 0.000 2.535 343 H HA 0.428 4.987 4.556 0.005 0.000 0.232 343 H C 0.561 175.776 175.328 -0.188 0.000 1.405 343 H CA -0.549 55.460 56.048 -0.066 0.000 1.224 343 H CB 0.610 30.322 29.762 -0.083 0.000 1.763 343 H HN 0.075 nan 8.280 nan 0.000 0.529 344 G N 1.930 110.569 108.800 -0.268 0.000 2.544 344 G HA2 0.087 4.050 3.960 0.005 0.000 0.242 344 G HA3 0.087 4.050 3.960 0.005 0.000 0.242 344 G C -1.581 172.887 174.900 -0.721 0.000 1.247 344 G CA -0.938 43.759 45.100 -0.671 0.000 0.840 344 G HN 0.148 nan 8.290 nan 0.000 0.578 345 P HA 0.057 nan 4.420 nan 0.000 0.249 345 P C 0.295 177.610 177.300 0.025 0.000 1.544 345 P CA -0.160 62.874 63.100 -0.110 0.000 0.932 345 P CB -0.047 31.563 31.700 -0.151 0.000 1.524 346 Y N 0.097 120.538 120.300 0.236 0.000 2.114 346 Y HA -0.211 4.342 4.550 0.005 0.000 0.282 346 Y C 2.474 178.433 175.900 0.097 0.000 1.165 346 Y CA 0.834 59.040 58.100 0.177 0.000 1.148 346 Y CB -1.578 37.044 38.460 0.269 0.000 0.972 346 Y HN -0.044 nan 8.280 nan 0.000 0.504 347 I N -0.767 119.931 120.570 0.212 0.000 2.315 347 I HA -0.250 3.923 4.170 0.005 0.000 0.248 347 I C 2.602 178.810 176.117 0.152 0.000 1.117 347 I CA 1.610 62.931 61.300 0.035 0.000 1.404 347 I CB -1.295 36.556 38.000 -0.248 0.000 1.071 347 I HN 0.291 nan 8.210 nan 0.000 0.419 348 S N 0.583 116.448 115.700 0.276 0.000 2.356 348 S HA -0.188 4.285 4.470 0.005 0.000 0.223 348 S C 1.855 176.473 174.600 0.031 0.000 1.032 348 S CA 1.332 59.577 58.200 0.075 0.000 1.005 348 S CB -0.045 63.072 63.200 -0.138 0.000 0.867 348 S HN 0.356 nan 8.310 nan 0.000 0.449 349 E N 0.503 120.731 120.200 0.048 0.000 2.150 349 E HA -0.056 4.297 4.350 0.005 0.000 0.193 349 E C 2.225 178.835 176.600 0.017 0.000 0.985 349 E CA 1.303 57.727 56.400 0.039 0.000 0.814 349 E CB -0.890 28.856 29.700 0.076 0.000 0.752 349 E HN 0.557 nan 8.360 nan 0.000 0.466 350 T N 1.878 116.429 114.554 -0.004 0.000 2.788 350 T HA -0.074 4.279 4.350 0.005 0.000 0.268 350 T C 2.108 176.763 174.700 -0.075 0.000 1.044 350 T CA 0.627 62.668 62.100 -0.099 0.000 1.139 350 T CB -0.190 68.579 68.868 -0.165 0.000 0.867 350 T HN 0.095 nan 8.240 nan 0.000 0.454 351 L N 0.526 121.732 121.223 -0.029 0.000 2.127 351 L HA -0.142 4.201 4.340 0.005 0.000 0.211 351 L C 2.843 179.710 176.870 -0.005 0.000 1.089 351 L CA 1.394 56.229 54.840 -0.009 0.000 0.757 351 L CB -0.473 41.597 42.059 0.018 0.000 0.899 351 L HN 0.209 nan 8.230 nan 0.000 0.434 352 R N -0.380 120.119 120.500 -0.002 0.000 2.075 352 R HA -0.121 4.222 4.340 0.005 0.000 0.232 352 R C 2.193 178.500 176.300 0.012 0.000 1.126 352 R CA 1.696 57.800 56.100 0.007 0.000 0.963 352 R CB -0.535 29.771 30.300 0.010 0.000 0.858 352 R HN 0.408 nan 8.270 nan 0.000 0.435 353 V N -0.738 119.180 119.914 0.006 0.000 2.951 353 V HA -0.022 4.101 4.120 0.005 0.000 0.255 353 V C 0.697 176.804 176.094 0.022 0.000 1.088 353 V CA 0.431 62.747 62.300 0.027 0.000 1.109 353 V CB -0.516 31.338 31.823 0.052 0.000 0.724 353 V HN 0.028 nan 8.190 nan 0.000 0.471 354 D N 3.129 123.523 120.400 -0.010 0.000 2.426 354 D HA 0.082 4.726 4.640 0.005 0.000 0.261 354 D C -1.024 175.287 176.300 0.019 0.000 1.245 354 D CA -1.709 52.292 54.000 0.001 0.000 0.917 354 D CB 1.525 42.316 40.800 -0.015 0.000 1.123 354 D HN 0.301 nan 8.370 nan 0.000 0.508 355 P HA -0.020 nan 4.420 nan 0.000 0.236 355 P C 0.331 177.645 177.300 0.023 0.000 1.177 355 P CA 0.262 63.379 63.100 0.029 0.000 0.773 355 P CB -0.112 31.610 31.700 0.037 0.000 0.878 356 T N -2.434 112.133 114.554 0.021 0.000 2.904 356 T HA 0.296 4.650 4.350 0.005 0.000 0.290 356 T C 0.799 175.507 174.700 0.013 0.000 1.018 356 T CA -0.478 61.631 62.100 0.015 0.000 1.075 356 T CB 1.030 69.906 68.868 0.013 0.000 0.986 356 T HN -0.165 nan 8.240 nan 0.000 0.523 357 N N 0.729 119.434 118.700 0.009 0.000 2.211 357 N HA 0.177 4.920 4.740 0.005 0.000 0.216 357 N C -0.633 174.881 175.510 0.008 0.000 1.240 357 N CA 0.098 53.154 53.050 0.009 0.000 0.895 357 N CB 0.598 39.089 38.487 0.007 0.000 1.102 357 N HN 0.923 nan 8.380 nan 0.000 0.498 358 D N -1.763 118.638 120.400 0.001 0.000 2.768 358 D HA 0.143 4.786 4.640 0.005 0.000 0.327 358 D C 0.735 177.025 176.300 -0.017 0.000 1.302 358 D CA -0.634 53.364 54.000 -0.003 0.000 0.897 358 D CB 1.327 42.123 40.800 -0.007 0.000 1.420 358 D HN -0.211 nan 8.370 nan 0.000 0.494 359 R N -0.770 119.714 120.500 -0.027 0.000 2.083 359 R HA -0.105 4.239 4.340 0.005 0.000 0.237 359 R C 1.983 178.244 176.300 -0.065 0.000 1.137 359 R CA 1.371 57.439 56.100 -0.054 0.000 0.951 359 R CB -0.512 29.754 30.300 -0.057 0.000 0.851 359 R HN 0.381 nan 8.270 nan 0.000 0.434 360 L N 0.914 122.109 121.223 -0.045 0.000 2.017 360 L HA -0.158 4.185 4.340 0.005 0.000 0.208 360 L C 2.362 179.210 176.870 -0.036 0.000 1.073 360 L CA 2.440 57.255 54.840 -0.042 0.000 0.745 360 L CB -0.693 41.347 42.059 -0.032 0.000 0.894 360 L HN 0.413 nan 8.230 nan 0.000 0.432 361 S N -0.708 114.977 115.700 -0.025 0.000 2.399 361 S HA -0.115 4.358 4.470 0.005 0.000 0.231 361 S C 2.110 176.703 174.600 -0.012 0.000 1.022 361 S CA 0.831 59.023 58.200 -0.013 0.000 0.983 361 S CB -0.992 62.205 63.200 -0.005 0.000 0.803 361 S HN 0.508 nan 8.310 nan 0.000 0.480 362 A N 2.331 125.133 122.820 -0.031 0.000 1.877 362 A HA 0.129 4.452 4.320 0.005 0.000 0.216 362 A C 2.340 179.884 177.584 -0.066 0.000 1.186 362 A CA 1.461 53.470 52.037 -0.046 0.000 0.620 362 A CB -0.952 18.003 19.000 -0.074 0.000 0.822 362 A HN 0.525 nan 8.150 nan 0.000 0.443 363 L N -0.528 120.635 121.223 -0.101 0.000 2.042 363 L HA -0.175 4.168 4.340 0.005 0.000 0.210 363 L C 2.530 179.422 176.870 0.036 0.000 1.076 363 L CA 1.105 55.901 54.840 -0.075 0.000 0.749 363 L CB -0.569 41.445 42.059 -0.074 0.000 0.893 363 L HN 0.253 nan 8.230 nan 0.000 0.432 364 V N -0.160 119.765 119.914 0.019 0.000 2.358 364 V HA -0.273 3.851 4.120 0.005 0.000 0.246 364 V C 2.507 178.660 176.094 0.100 0.000 1.047 364 V CA 1.977 64.304 62.300 0.045 0.000 1.035 364 V CB -0.355 31.470 31.823 0.003 0.000 0.658 364 V HN 0.451 nan 8.190 nan 0.000 0.452 365 E N 0.478 120.718 120.200 0.067 0.000 2.077 365 E HA -0.190 4.164 4.350 0.005 0.000 0.193 365 E C 1.972 178.630 176.600 0.096 0.000 0.989 365 E CA 1.600 58.044 56.400 0.073 0.000 0.800 365 E CB -0.331 29.399 29.700 0.051 0.000 0.746 365 E HN 0.596 nan 8.360 nan 0.000 0.452 366 I N -0.197 120.434 120.570 0.103 0.000 2.226 366 I HA -0.263 3.910 4.170 0.005 0.000 0.245 366 I C 2.090 178.291 176.117 0.140 0.000 1.100 366 I CA 1.356 62.732 61.300 0.128 0.000 1.374 366 I CB -0.371 37.725 38.000 0.160 0.000 1.057 366 I HN 0.226 nan 8.210 nan 0.000 0.413 367 Y N 1.791 122.123 120.300 0.053 0.000 2.145 367 Y HA -0.198 4.355 4.550 0.005 0.000 0.286 367 Y C 2.048 177.966 175.900 0.031 0.000 1.145 367 Y CA 1.213 59.340 58.100 0.045 0.000 1.148 367 Y CB -0.114 38.368 38.460 0.037 0.000 0.981 367 Y HN 0.018 nan 8.280 nan 0.000 0.507 372 P HA 0.037 nan 4.420 nan 0.000 0.268 372 P C 0.918 178.233 177.300 0.025 0.000 1.205 372 P CA 1.086 64.190 63.100 0.006 0.000 0.771 372 P CB 0.963 32.661 31.700 -0.003 0.000 0.858 373 G N 0.829 109.658 108.800 0.048 0.000 2.175 373 G HA2 -0.164 3.799 3.960 0.005 0.000 0.244 373 G HA3 -0.164 3.799 3.960 0.005 0.000 0.244 373 G C -0.113 174.824 174.900 0.062 0.000 0.982 373 G CA 0.085 45.213 45.100 0.046 0.000 0.641 373 G HN 0.808 nan 8.290 nan 0.000 0.527 374 E N 0.694 120.956 120.200 0.103 0.000 2.218 374 E HA 0.589 4.942 4.350 0.005 0.000 0.263 374 E C -3.143 173.530 176.600 0.122 0.000 0.879 374 E CA -2.277 54.185 56.400 0.104 0.000 0.762 374 E CB 2.365 32.139 29.700 0.124 0.000 1.166 374 E HN 0.101 nan 8.360 nan 0.000 0.415 375 P HA 0.232 nan 4.420 nan 0.000 0.271 375 P C -2.376 174.873 177.300 -0.084 0.000 1.216 375 P CA -0.801 62.305 63.100 0.011 0.000 0.776 375 P CB 0.181 31.878 31.700 -0.004 0.000 0.881 376 P HA 0.167 nan 4.420 nan 0.000 0.282 376 P C -0.419 176.702 177.300 -0.299 0.000 1.259 376 P CA -0.430 62.355 63.100 -0.526 0.000 0.826 376 P CB 0.564 31.531 31.700 -1.222 0.000 1.064 377 T N -1.745 112.657 114.554 -0.252 0.000 2.828 377 T HA 0.177 4.530 4.350 0.005 0.000 0.290 377 T C 1.370 175.975 174.700 -0.158 0.000 1.019 377 T CA -0.450 61.559 62.100 -0.152 0.000 1.031 377 T CB 0.825 69.635 68.868 -0.098 0.000 1.001 377 T HN 0.488 nan 8.240 nan 0.000 0.531 378 R N 0.692 121.135 120.500 -0.096 0.000 2.091 378 R HA -0.165 4.178 4.340 0.005 0.000 0.238 378 R C 1.967 178.234 176.300 -0.055 0.000 1.136 378 R CA 2.096 58.153 56.100 -0.071 0.000 0.959 378 R CB -0.506 29.767 30.300 -0.045 0.000 0.856 378 R HN 0.810 nan 8.270 nan 0.000 0.437 379 E N 0.485 120.658 120.200 -0.045 0.000 2.077 379 E HA -0.105 4.248 4.350 0.005 0.000 0.193 379 E C 1.949 178.545 176.600 -0.007 0.000 0.989 379 E CA 1.528 57.918 56.400 -0.017 0.000 0.800 379 E CB -0.312 29.381 29.700 -0.012 0.000 0.746 379 E HN 0.521 nan 8.360 nan 0.000 0.452 380 A N 1.092 123.881 122.820 -0.053 0.000 1.902 380 A HA -0.055 4.269 4.320 0.005 0.000 0.217 380 A C 2.371 179.967 177.584 0.019 0.000 1.181 380 A CA 1.836 53.854 52.037 -0.032 0.000 0.623 380 A CB -0.864 18.042 19.000 -0.157 0.000 0.818 380 A HN 0.285 nan 8.150 nan 0.000 0.443 381 A N -0.199 122.553 122.820 -0.112 0.000 1.898 381 A HA -0.159 4.164 4.320 0.005 0.000 0.216 381 A C 1.927 179.603 177.584 0.153 0.000 1.181 381 A CA 1.638 53.701 52.037 0.042 0.000 0.620 381 A CB -0.542 18.421 19.000 -0.062 0.000 0.819 381 A HN 0.624 nan 8.150 nan 0.000 0.442 382 E N -0.536 119.720 120.200 0.093 0.000 2.051 382 E HA -0.160 4.193 4.350 0.005 0.000 0.192 382 E C 2.332 179.042 176.600 0.183 0.000 0.991 382 E CA 1.312 57.791 56.400 0.133 0.000 0.799 382 E CB -0.202 29.542 29.700 0.072 0.000 0.748 382 E HN 0.608 nan 8.360 nan 0.000 0.449 383 S N 0.910 116.693 115.700 0.139 0.000 2.356 383 S HA -0.155 4.319 4.470 0.005 0.000 0.223 383 S C 2.068 176.758 174.600 0.149 0.000 1.032 383 S CA 0.984 59.260 58.200 0.126 0.000 1.005 383 S CB -0.248 63.010 63.200 0.096 0.000 0.867 383 S HN 0.313 nan 8.310 nan 0.000 0.449 384 L N -0.149 121.193 121.223 0.198 0.000 2.042 384 L HA -0.057 4.286 4.340 0.005 0.000 0.210 384 L C 2.222 179.191 176.870 0.166 0.000 1.076 384 L CA 2.078 57.022 54.840 0.174 0.000 0.749 384 L CB -0.513 41.695 42.059 0.248 0.000 0.893 384 L HN 0.472 nan 8.230 nan 0.000 0.432 385 F N 0.670 120.687 119.950 0.111 0.000 2.146 385 F HA -0.177 4.354 4.527 0.007 0.000 0.298 385 F C 2.467 178.412 175.800 0.242 0.000 1.096 385 F CA 1.553 59.642 58.000 0.148 0.000 1.275 385 F CB -0.207 38.897 39.000 0.174 0.000 1.008 385 F HN 0.106 nan 8.300 nan 0.000 0.480 386 E N 0.383 120.700 120.200 0.195 0.000 2.118 386 E HA -0.207 4.146 4.350 0.005 0.000 0.195 386 E C 1.775 178.432 176.600 0.095 0.000 0.992 386 E CA 1.118 57.629 56.400 0.185 0.000 0.804 386 E CB -0.620 29.166 29.700 0.143 0.000 0.741 386 E HN 0.459 nan 8.360 nan 0.000 0.458 387 N N 0.411 119.111 118.700 0.001 0.000 2.494 387 N HA -0.003 4.740 4.740 0.005 0.000 0.182 387 N C 1.931 177.299 175.510 -0.237 0.000 1.076 387 N CA 0.168 53.177 53.050 -0.069 0.000 0.908 387 N CB 0.000 38.469 38.487 -0.030 0.000 0.967 387 N HN 0.184 nan 8.380 nan 0.000 0.449 388 L N -0.899 120.060 121.223 -0.441 0.000 1.994 388 L HA -0.091 4.252 4.340 0.005 0.000 0.208 388 L C 0.757 176.846 176.870 -1.302 0.000 1.071 388 L CA 1.411 55.702 54.840 -0.915 0.000 0.745 388 L CB -0.114 41.203 42.059 -1.237 0.000 0.892 388 L HN 0.084 nan 8.230 nan 0.000 0.431 389 F N -3.614 115.736 119.950 -1.001 0.000 2.856 389 F HA 0.193 4.724 4.527 0.005 0.000 0.338 389 F C 0.589 175.545 175.800 -1.407 0.000 1.100 389 F CA -0.481 56.507 58.000 -1.687 0.000 1.150 389 F CB 0.288 38.047 39.000 -2.067 0.000 1.101 389 F HN -0.170 nan 8.300 nan 0.000 0.548 390 F N -0.706 119.140 119.950 -0.173 0.000 2.775 390 F HA 0.415 4.945 4.527 0.006 0.000 0.313 390 F C 0.469 176.253 175.800 -0.027 0.000 1.121 390 F CA -0.608 57.342 58.000 -0.083 0.000 1.206 390 F CB 0.627 39.568 39.000 -0.098 0.000 1.052 390 F HN -0.195 nan 8.300 nan 0.000 0.524 391 S N 0.505 116.251 115.700 0.077 0.000 2.736 391 S HA 0.194 4.668 4.470 0.005 0.000 0.285 391 S C 0.603 175.252 174.600 0.083 0.000 1.163 391 S CA -0.461 57.786 58.200 0.079 0.000 1.025 391 S CB 1.151 64.385 63.200 0.056 0.000 1.030 391 S HN 0.387 nan 8.310 nan 0.000 0.486 392 E N 2.427 122.678 120.200 0.084 0.000 2.338 392 E HA -0.148 4.206 4.350 0.005 0.000 0.197 392 E C 0.998 177.634 176.600 0.059 0.000 1.007 392 E CA 1.450 57.900 56.400 0.085 0.000 0.849 392 E CB 0.125 29.867 29.700 0.070 0.000 0.774 392 E HN 0.837 nan 8.360 nan 0.000 0.506 393 D N -0.059 120.368 120.400 0.046 0.000 2.264 393 D HA -0.184 4.459 4.640 0.005 0.000 0.208 393 D C 1.464 177.776 176.300 0.020 0.000 0.966 393 D CA 0.781 54.799 54.000 0.030 0.000 0.864 393 D CB -0.047 40.767 40.800 0.024 0.000 0.933 393 D HN 0.083 nan 8.370 nan 0.000 0.499 394 R N -1.624 118.894 120.500 0.030 0.000 2.394 394 R HA 0.179 4.522 4.340 0.005 0.000 0.220 394 R C -0.471 175.865 176.300 0.060 0.000 0.887 394 R CA -0.167 55.943 56.100 0.017 0.000 1.034 394 R CB 0.340 30.634 30.300 -0.009 0.000 1.179 394 R HN 0.285 nan 8.270 nan 0.000 0.561 395 Y N 0.731 120.994 120.300 -0.062 0.000 2.362 395 Y HA 0.375 4.929 4.550 0.007 0.000 0.326 395 Y C -1.817 174.077 175.900 -0.010 0.000 1.083 395 Y CA -1.391 56.678 58.100 -0.052 0.000 1.073 395 Y CB 1.601 40.000 38.460 -0.101 0.000 1.211 395 Y HN -0.164 nan 8.280 nan 0.000 0.433 396 D N 5.219 125.406 120.400 -0.355 0.000 2.863 396 D HA 0.269 4.912 4.640 0.005 0.000 0.245 396 D C -0.428 175.704 176.300 -0.280 0.000 1.211 396 D CA -0.370 53.517 54.000 -0.188 0.000 0.888 396 D CB 1.895 42.695 40.800 0.001 0.000 1.483 396 D HN 0.746 nan 8.370 nan 0.000 0.533 397 L N 2.250 123.365 121.223 -0.180 0.000 2.599 397 L HA 0.085 4.428 4.340 0.005 0.000 0.230 397 L C 0.493 177.347 176.870 -0.027 0.000 1.141 397 L CA 0.437 55.215 54.840 -0.103 0.000 0.877 397 L CB -0.759 41.267 42.059 -0.055 0.000 1.009 397 L HN 0.732 nan 8.230 nan 0.000 0.447 398 S N -2.044 113.643 115.700 -0.021 0.000 3.662 398 S HA -0.238 4.235 4.470 0.005 0.000 0.787 398 S C 0.798 175.359 174.600 -0.064 0.000 1.315 398 S CA -0.208 57.943 58.200 -0.081 0.000 1.186 398 S CB -0.632 62.448 63.200 -0.201 0.000 0.500 398 S HN 0.253 nan 8.310 nan 0.000 0.528 399 A N 1.334 124.108 122.820 -0.077 0.000 1.898 399 A HA 0.166 4.489 4.320 0.005 0.000 0.216 399 A C 2.291 179.854 177.584 -0.034 0.000 1.181 399 A CA 1.951 53.961 52.037 -0.045 0.000 0.620 399 A CB -0.963 18.010 19.000 -0.045 0.000 0.819 399 A HN 1.569 nan 8.150 nan 0.000 0.442 400 V N 0.045 119.929 119.914 -0.051 0.000 2.332 400 V HA -0.211 3.912 4.120 0.005 0.000 0.248 400 V C 2.802 178.893 176.094 -0.006 0.000 1.055 400 V CA 2.007 64.289 62.300 -0.030 0.000 1.038 400 V CB -1.419 30.378 31.823 -0.042 0.000 0.651 400 V HN 0.615 nan 8.190 nan 0.000 0.450 401 G N 0.062 108.858 108.800 -0.007 0.000 2.418 401 G HA2 -0.240 3.723 3.960 0.005 0.000 0.217 401 G HA3 -0.240 3.723 3.960 0.005 0.000 0.217 401 G C 1.110 176.038 174.900 0.047 0.000 1.158 401 G CA 0.587 45.697 45.100 0.018 0.000 0.771 401 G HN 0.468 nan 8.290 nan 0.000 0.545 406 N N 1.286 120.145 118.700 0.266 0.000 2.166 406 N HA -0.031 4.712 4.740 0.005 0.000 0.186 406 N C 1.610 177.138 175.510 0.031 0.000 1.019 406 N CA 1.525 54.677 53.050 0.171 0.000 0.856 406 N CB -0.255 38.322 38.487 0.150 0.000 0.993 406 N HN 0.359 nan 8.380 nan 0.000 0.426 407 R N -0.189 120.315 120.500 0.005 0.000 2.081 407 R HA -0.014 4.329 4.340 0.005 0.000 0.235 407 R C 2.211 178.472 176.300 -0.065 0.000 1.131 407 R CA 1.169 57.254 56.100 -0.025 0.000 0.960 407 R CB -0.450 29.838 30.300 -0.019 0.000 0.856 407 R HN 0.161 nan 8.270 nan 0.000 0.436 408 S N 0.531 116.167 115.700 -0.108 0.000 2.368 408 S HA -0.034 4.439 4.470 0.005 0.000 0.225 408 S C 1.599 176.098 174.600 -0.168 0.000 1.030 408 S CA 0.824 58.944 58.200 -0.134 0.000 0.999 408 S CB 0.092 63.201 63.200 -0.152 0.000 0.844 408 S HN 0.146 nan 8.310 nan 0.000 0.459 409 L N 1.728 122.827 121.223 -0.207 0.000 2.612 409 L HA 0.380 4.723 4.340 0.005 0.000 0.230 409 L C 0.388 177.204 176.870 -0.090 0.000 1.140 409 L CA 0.547 55.282 54.840 -0.175 0.000 0.896 409 L CB -1.193 40.740 42.059 -0.209 0.000 1.065 409 L HN 0.448 nan 8.230 nan 0.000 0.447 410 L N -0.214 120.966 121.223 -0.071 0.000 3.598 410 L HA -0.229 4.114 4.340 0.005 0.000 0.422 410 L C 0.380 177.242 176.870 -0.014 0.000 1.262 410 L CA 0.197 55.010 54.840 -0.044 0.000 0.889 410 L CB -1.420 40.606 42.059 -0.056 0.000 1.857 410 L HN 0.334 nan 8.230 nan 0.000 0.858 411 R N 0.726 121.231 120.500 0.009 0.000 2.490 411 R HA 0.159 4.502 4.340 0.005 0.000 0.278 411 R C 1.274 177.585 176.300 0.019 0.000 1.069 411 R CA -0.373 55.745 56.100 0.031 0.000 1.080 411 R CB 0.947 31.289 30.300 0.070 0.000 1.030 411 R HN 0.135 nan 8.270 nan 0.000 0.491 412 E N 1.692 121.902 120.200 0.017 0.000 2.106 412 E HA -0.114 4.239 4.350 0.005 0.000 0.192 412 E C -0.403 176.206 176.600 0.015 0.000 0.984 412 E CA 1.433 57.840 56.400 0.011 0.000 0.806 412 E CB 0.364 30.070 29.700 0.009 0.000 0.750 412 E HN 0.516 nan 8.360 nan 0.000 0.458 413 E N -0.692 119.521 120.200 0.022 0.000 2.212 413 E HA 0.272 4.625 4.350 0.005 0.000 0.270 413 E C 0.725 177.344 176.600 0.031 0.000 0.956 413 E CA -0.144 56.270 56.400 0.023 0.000 0.825 413 E CB 1.622 31.336 29.700 0.022 0.000 1.167 413 E HN 0.243 nan 8.360 nan 0.000 0.400 414 I N -2.154 118.431 120.570 0.025 0.000 3.783 414 I HA 0.208 4.381 4.170 0.005 0.000 0.310 414 I C 0.330 176.463 176.117 0.027 0.000 1.274 414 I CA -0.074 61.244 61.300 0.030 0.000 1.294 414 I CB 0.178 38.190 38.000 0.020 0.000 1.051 414 I HN 0.254 nan 8.210 nan 0.000 0.435 415 E N 2.390 122.602 120.200 0.020 0.000 2.404 415 E HA 0.521 4.874 4.350 0.005 0.000 0.261 415 E C 0.211 176.824 176.600 0.021 0.000 1.074 415 E CA 0.438 56.848 56.400 0.016 0.000 0.917 415 E CB 0.944 30.652 29.700 0.012 0.000 0.965 415 E HN 0.528 nan 8.360 nan 0.000 0.433 416 G N 0.554 109.363 108.800 0.015 0.000 2.323 416 G HA2 0.169 4.132 3.960 0.005 0.000 0.291 416 G HA3 0.169 4.132 3.960 0.005 0.000 0.291 416 G C -1.025 173.880 174.900 0.008 0.000 1.278 416 G CA -0.379 44.730 45.100 0.015 0.000 0.860 416 G HN 0.530 nan 8.290 nan 0.000 0.504 417 S N -0.673 115.031 115.700 0.006 0.000 2.610 417 S HA 0.584 5.057 4.470 0.005 0.000 0.273 417 S C 1.552 176.157 174.600 0.009 0.000 1.274 417 S CA 0.648 58.857 58.200 0.014 0.000 1.023 417 S CB 1.479 64.696 63.200 0.027 0.000 0.962 417 S HN 1.918 nan 8.310 nan 0.000 0.523 418 G N 1.120 109.936 108.800 0.028 0.000 2.408 418 G HA2 0.041 4.004 3.960 0.005 0.000 0.217 418 G HA3 0.041 4.004 3.960 0.005 0.000 0.217 418 G C 0.764 175.730 174.900 0.111 0.000 1.150 418 G CA 0.630 45.752 45.100 0.037 0.000 0.776 418 G HN 0.949 nan 8.290 nan 0.000 0.542 419 I N -1.165 119.485 120.570 0.133 0.000 2.945 419 I HA 0.472 4.645 4.170 0.005 0.000 0.292 419 I C 0.015 176.169 176.117 0.062 0.000 1.093 419 I CA -0.933 60.475 61.300 0.180 0.000 1.336 419 I CB 0.829 38.905 38.000 0.127 0.000 1.435 419 I HN -0.180 nan 8.210 nan 0.000 0.593 420 L N 3.398 124.577 121.223 -0.075 0.000 2.399 420 L HA 0.362 4.705 4.340 0.005 0.000 0.266 420 L C 0.734 177.673 176.870 0.115 0.000 1.114 420 L CA -0.349 54.420 54.840 -0.119 0.000 0.804 420 L CB 1.377 43.239 42.059 -0.329 0.000 1.146 420 L HN 0.941 nan 8.230 nan 0.000 0.451 424 D N 1.606 122.096 120.400 0.151 0.000 2.104 424 D HA -0.072 4.572 4.640 0.005 0.000 0.194 424 D C 2.252 178.720 176.300 0.281 0.000 0.994 424 D CA 0.912 55.059 54.000 0.245 0.000 0.830 424 D CB -0.019 40.782 40.800 0.001 0.000 0.959 424 D HN 0.348 nan 8.370 nan 0.000 0.452 425 I N 0.604 121.283 120.570 0.183 0.000 2.163 425 I HA -0.216 3.957 4.170 0.005 0.000 0.240 425 I C 2.501 178.669 176.117 0.085 0.000 1.081 425 I CA 0.665 62.068 61.300 0.172 0.000 1.353 425 I CB -0.182 37.936 38.000 0.197 0.000 1.054 425 I HN -0.064 nan 8.210 nan 0.000 0.407 426 I N 0.850 121.457 120.570 0.062 0.000 2.194 426 I HA -0.347 3.826 4.170 0.005 0.000 0.246 426 I C 2.053 178.168 176.117 -0.003 0.000 1.093 426 I CA 1.507 62.804 61.300 -0.005 0.000 1.355 426 I CB -0.490 37.452 38.000 -0.096 0.000 1.046 426 I HN 0.263 nan 8.210 nan 0.000 0.413 427 D N 0.318 120.740 120.400 0.037 0.000 2.144 427 D HA -0.046 4.597 4.640 0.005 0.000 0.199 427 D C 1.213 177.542 176.300 0.049 0.000 0.984 427 D CA 0.693 54.712 54.000 0.033 0.000 0.834 427 D CB -0.271 40.571 40.800 0.070 0.000 0.955 427 D HN 0.055 nan 8.370 nan 0.000 0.465 433 I N 1.087 121.746 120.570 0.150 0.000 2.226 433 I HA -0.209 3.964 4.170 0.005 0.000 0.245 433 I C 1.674 177.850 176.117 0.099 0.000 1.100 433 I CA 1.680 63.112 61.300 0.220 0.000 1.374 433 I CB -0.270 37.864 38.000 0.224 0.000 1.057 433 I HN 0.344 nan 8.210 nan 0.000 0.413 434 D N 1.054 121.463 120.400 0.014 0.000 2.116 434 D HA -0.185 4.458 4.640 0.005 0.000 0.193 434 D C 2.230 178.448 176.300 -0.138 0.000 0.998 434 D CA 1.473 55.437 54.000 -0.059 0.000 0.836 434 D CB -0.268 40.474 40.800 -0.097 0.000 0.951 434 D HN 0.321 nan 8.370 nan 0.000 0.449 435 I N 0.400 120.847 120.570 -0.206 0.000 2.163 435 I HA -0.300 3.874 4.170 0.005 0.000 0.243 435 I C 2.509 178.304 176.117 -0.536 0.000 1.085 435 I CA 0.960 62.031 61.300 -0.381 0.000 1.347 435 I CB -0.146 37.592 38.000 -0.436 0.000 1.044 435 I HN -0.063 nan 8.210 nan 0.000 0.408 436 R N 1.711 121.935 120.500 -0.459 0.000 2.083 436 R HA -0.177 4.166 4.340 0.005 0.000 0.237 436 R C 1.706 177.882 176.300 -0.207 0.000 1.137 436 R CA 2.028 57.857 56.100 -0.452 0.000 0.951 436 R CB -0.915 28.916 30.300 -0.782 0.000 0.851 436 R HN 0.412 nan 8.270 nan 0.000 0.434 437 N N -0.574 118.084 118.700 -0.070 0.000 2.520 437 N HA 0.051 4.794 4.740 0.005 0.000 0.185 437 N C 0.264 175.731 175.510 -0.072 0.000 1.068 437 N CA 0.543 53.592 53.050 -0.002 0.000 0.911 437 N CB 0.143 38.631 38.487 0.003 0.000 0.961 437 N HN 0.491 nan 8.380 nan 0.000 0.446 441 E N -1.510 118.606 120.200 -0.139 0.000 2.445 441 E HA 0.898 5.252 4.350 0.005 0.000 0.273 441 E C 0.497 177.041 176.600 -0.094 0.000 0.961 441 E CA -0.271 56.063 56.400 -0.109 0.000 0.807 441 E CB 1.151 30.824 29.700 -0.045 0.000 1.362 441 E HN 2.161 nan 8.360 nan 0.000 0.453 442 V N -1.307 118.606 119.914 -0.002 0.000 3.611 442 V HA 0.363 4.486 4.120 0.005 0.000 0.296 442 V C 0.225 176.369 176.094 0.083 0.000 1.091 442 V CA -0.596 61.761 62.300 0.095 0.000 1.103 442 V CB 0.402 32.349 31.823 0.207 0.000 1.157 442 V HN 0.782 nan 8.190 nan 0.000 0.471 443 D N 0.000 120.489 120.400 0.148 0.000 6.856 443 D HA 0.000 4.643 4.640 0.005 0.000 0.175 443 D CA 0.000 54.073 54.000 0.121 0.000 0.868 443 D CB 0.000 40.910 40.800 0.182 0.000 0.688 443 D HN 0.000 nan 8.370 nan 0.000 0.683