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 1y2h_1_B DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TXIMYAIFQE RDLLKTFRIS DATA SEQUENCE SDTFITYMMT LEDHYHSDVA YHNSLHAADV AQSTHVLLST PALDAVFTDL DATA SEQUENCE EILAAIFAAA IHDVDHPGVS NQFLINTNSE LALMYNDESV LENHHLAVGF DATA SEQUENCE KLLQEEHCDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS LLADLKTMVE DATA SEQUENCE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL YRQWTDRIME DATA SEQUENCE EFFQQGDKER ERGMEISPMC DKHTASVEKS QVGFIDYIVH PLWETWADLV DATA SEQUENCE QPDAQDILDT LEDNRNWYQS MIP 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 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E C 0.000 176.547 176.600 -0.089 0.000 1.382 163 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 163 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 164 D N -0.022 120.284 120.400 -0.158 0.000 2.087 164 D HA -0.240 4.400 4.640 0.000 0.000 0.192 164 D C 1.574 177.722 176.300 -0.254 0.000 0.993 164 D CA 1.981 55.849 54.000 -0.221 0.000 0.828 164 D CB -0.608 40.000 40.800 -0.320 0.000 0.968 164 D HN 0.420 nan 8.370 nan 0.000 0.448 165 H N -0.509 118.371 119.070 -0.317 0.000 2.422 165 H HA -0.036 4.520 4.556 0.000 0.000 0.298 165 H C 2.160 177.284 175.328 -0.341 0.000 1.098 165 H CA 0.936 56.665 56.048 -0.530 0.000 1.315 165 H CB -0.401 28.590 29.762 -1.284 0.000 1.382 165 H HN 0.155 nan 8.280 nan 0.000 0.523 166 L N 0.826 122.004 121.223 -0.075 0.000 2.046 166 L HA -0.049 4.292 4.340 0.000 0.000 0.208 166 L C 2.509 179.421 176.870 0.071 0.000 1.077 166 L CA 1.777 56.678 54.840 0.103 0.000 0.747 166 L CB -0.863 41.255 42.059 0.098 0.000 0.896 166 L HN 0.163 nan 8.230 nan 0.000 0.432 167 A N -0.855 121.976 122.820 0.019 0.000 1.969 167 A HA -0.244 4.076 4.320 0.000 0.000 0.218 167 A C 2.420 180.020 177.584 0.026 0.000 1.169 167 A CA 1.826 53.875 52.037 0.020 0.000 0.635 167 A CB -0.531 18.467 19.000 -0.003 0.000 0.810 167 A HN 0.486 nan 8.150 nan 0.000 0.445 168 K N -0.668 119.744 120.400 0.020 0.000 2.228 168 K HA -0.097 4.223 4.320 0.000 0.000 0.202 168 K C 1.837 178.479 176.600 0.070 0.000 1.051 168 K CA 1.310 57.619 56.287 0.037 0.000 0.960 168 K CB -0.018 32.501 32.500 0.030 0.000 0.743 168 K HN 0.318 nan 8.250 nan 0.000 0.458 169 E N 0.609 120.872 120.200 0.105 0.000 2.158 169 E HA -0.022 4.329 4.350 0.000 0.000 0.191 169 E C 1.376 178.030 176.600 0.090 0.000 0.982 169 E CA 0.817 57.293 56.400 0.128 0.000 0.823 169 E CB 0.069 29.897 29.700 0.213 0.000 0.766 169 E HN 0.296 nan 8.360 nan 0.000 0.468 170 L N 0.468 121.738 121.223 0.079 0.000 2.599 170 L HA 0.042 4.383 4.340 0.000 0.000 0.230 170 L C 1.715 178.618 176.870 0.055 0.000 1.141 170 L CA 0.372 55.248 54.840 0.062 0.000 0.877 170 L CB -0.113 41.980 42.059 0.056 0.000 1.009 170 L HN 0.146 nan 8.230 nan 0.000 0.447 171 E N 0.166 120.398 120.200 0.055 0.000 2.204 171 E HA -0.154 4.196 4.350 0.000 0.000 0.194 171 E C 0.287 176.923 176.600 0.061 0.000 0.989 171 E CA 0.700 57.130 56.400 0.051 0.000 0.824 171 E CB 0.202 29.929 29.700 0.044 0.000 0.756 171 E HN 0.446 nan 8.360 nan 0.000 0.477 172 D N 0.519 120.959 120.400 0.066 0.000 2.561 172 D HA 0.006 4.646 4.640 0.000 0.000 0.232 172 D C 1.194 177.548 176.300 0.090 0.000 1.198 172 D CA -0.045 54.001 54.000 0.077 0.000 0.826 172 D CB 0.403 41.246 40.800 0.072 0.000 0.992 172 D HN 0.078 nan 8.370 nan 0.000 0.490 173 L N 0.962 122.241 121.223 0.092 0.000 2.017 173 L HA -0.119 4.221 4.340 0.000 0.000 0.208 173 L C 1.006 177.997 176.870 0.203 0.000 1.073 173 L CA 1.642 56.548 54.840 0.109 0.000 0.745 173 L CB -0.231 41.874 42.059 0.078 0.000 0.894 173 L HN -0.061 nan 8.230 nan 0.000 0.432 174 N N 0.214 119.037 118.700 0.204 0.000 2.362 174 N HA 0.079 4.819 4.740 0.000 0.000 0.211 174 N C -0.537 175.073 175.510 0.167 0.000 1.170 174 N CA 0.329 53.503 53.050 0.207 0.000 0.828 174 N CB -0.016 38.561 38.487 0.150 0.000 1.034 174 N HN 0.404 nan 8.380 nan 0.000 0.475 175 K N -1.231 119.275 120.400 0.177 0.000 2.426 175 K HA 0.192 4.512 4.320 0.000 0.000 0.251 175 K C 0.032 176.777 176.600 0.241 0.000 0.941 175 K CA -0.806 55.598 56.287 0.195 0.000 0.808 175 K CB 2.012 34.597 32.500 0.143 0.000 1.265 175 K HN -0.021 nan 8.250 nan 0.000 0.432 176 W N 1.866 123.190 121.300 0.040 0.000 2.374 176 W HA -0.091 4.569 4.660 0.000 0.000 0.288 176 W C 1.007 177.547 176.519 0.035 0.000 1.218 176 W CA 1.791 59.152 57.345 0.027 0.000 1.245 176 W CB 0.355 29.811 29.460 -0.006 0.000 1.126 176 W HN 0.881 nan 8.180 nan 0.000 0.545 177 G N 0.880 109.777 108.800 0.162 0.000 2.956 177 G HA2 -0.035 3.926 3.960 0.000 0.000 0.207 177 G HA3 -0.035 3.926 3.960 0.000 0.000 0.207 177 G C 0.406 175.328 174.900 0.037 0.000 1.162 177 G CA -0.458 44.689 45.100 0.079 0.000 0.796 177 G HN 0.107 nan 8.290 nan 0.000 0.527 178 L N 0.540 121.775 121.223 0.020 0.000 2.543 178 L HA 0.125 4.465 4.340 0.000 0.000 0.285 178 L C -0.112 176.773 176.870 0.024 0.000 1.236 178 L CA -0.189 54.665 54.840 0.023 0.000 0.871 178 L CB 0.605 42.671 42.059 0.012 0.000 1.121 178 L HN -0.014 nan 8.230 nan 0.000 0.501 179 N N 4.364 123.089 118.700 0.041 0.000 2.699 179 N HA 0.091 4.831 4.740 0.000 0.000 0.232 179 N C 0.590 176.120 175.510 0.033 0.000 1.027 179 N CA -0.279 52.810 53.050 0.066 0.000 0.920 179 N CB 0.860 39.379 38.487 0.055 0.000 1.148 179 N HN 0.711 nan 8.380 nan 0.000 0.509 180 I N 2.772 123.336 120.570 -0.009 0.000 2.614 180 I HA -0.037 4.133 4.170 0.000 0.000 0.258 180 I C 1.098 177.062 176.117 -0.256 0.000 1.189 180 I CA 1.067 62.284 61.300 -0.138 0.000 1.462 180 I CB -0.150 37.750 38.000 -0.166 0.000 1.092 180 I HN 0.391 nan 8.210 nan 0.000 0.442 181 F N 0.283 120.112 119.950 -0.201 0.000 2.186 181 F HA -0.158 4.369 4.527 0.000 0.000 0.299 181 F C 2.232 177.866 175.800 -0.276 0.000 1.090 181 F CA 1.079 58.918 58.000 -0.268 0.000 1.307 181 F CB -0.802 38.000 39.000 -0.331 0.000 1.019 181 F HN 0.126 nan 8.300 nan 0.000 0.489 182 N N 0.128 118.783 118.700 -0.075 0.000 2.270 182 N HA -0.115 4.625 4.740 0.000 0.000 0.181 182 N C 2.197 177.490 175.510 -0.362 0.000 1.016 182 N CA 1.331 54.212 53.050 -0.282 0.000 0.870 182 N CB -0.632 37.787 38.487 -0.113 0.000 0.979 182 N HN 0.308 nan 8.380 nan 0.000 0.431 183 V N -0.475 119.353 119.914 -0.143 0.000 2.548 183 V HA 0.086 4.206 4.120 0.000 0.000 0.249 183 V C 1.992 178.013 176.094 -0.122 0.000 1.055 183 V CA 1.624 63.884 62.300 -0.066 0.000 1.065 183 V CB -0.789 31.027 31.823 -0.012 0.000 0.681 183 V HN 0.172 nan 8.190 nan 0.000 0.462 184 A N 0.989 123.706 122.820 -0.171 0.000 1.933 184 A HA 0.063 4.384 4.320 0.000 0.000 0.218 184 A C 2.368 179.851 177.584 -0.168 0.000 1.175 184 A CA 1.855 53.798 52.037 -0.156 0.000 0.628 184 A CB -1.451 17.442 19.000 -0.179 0.000 0.814 184 A HN 0.742 nan 8.150 nan 0.000 0.444 185 G N -1.562 107.063 108.800 -0.291 0.000 2.402 185 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 185 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 185 G C 1.169 175.917 174.900 -0.253 0.000 1.162 185 G CA 1.026 45.919 45.100 -0.344 0.000 0.777 185 G HN 0.552 nan 8.290 nan 0.000 0.539 186 Y N 1.136 121.390 120.300 -0.077 0.000 2.461 186 Y HA 0.238 4.788 4.550 0.000 0.000 0.277 186 Y C 2.172 177.971 175.900 -0.169 0.000 1.182 186 Y CA -0.257 57.779 58.100 -0.106 0.000 1.276 186 Y CB -0.018 38.424 38.460 -0.031 0.000 1.087 186 Y HN 0.264 nan 8.280 nan 0.000 0.519 187 S N -2.081 113.590 115.700 -0.048 0.000 2.650 187 S HA 0.139 4.609 4.470 0.000 0.000 0.240 187 S C -0.322 174.261 174.600 -0.028 0.000 1.007 187 S CA -0.308 57.859 58.200 -0.054 0.000 0.984 187 S CB -0.524 62.672 63.200 -0.006 0.000 0.910 187 S HN 0.421 nan 8.310 nan 0.000 0.509 188 H N 1.748 120.832 119.070 0.022 0.000 2.748 188 H HA -0.141 4.415 4.556 0.000 0.000 0.322 188 H C 0.472 175.788 175.328 -0.020 0.000 1.208 188 H CA 0.787 56.837 56.048 0.003 0.000 1.151 188 H CB -2.210 27.556 29.762 0.007 0.000 1.505 188 H HN 0.709 nan 8.280 nan 0.000 0.429 189 N N 0.056 118.785 118.700 0.048 0.000 2.716 189 N HA -0.217 4.523 4.740 0.000 0.000 0.250 189 N C -0.428 175.071 175.510 -0.018 0.000 1.033 189 N CA 1.083 54.130 53.050 -0.006 0.000 0.727 189 N CB -0.145 38.341 38.487 -0.003 0.000 0.950 189 N HN 0.431 nan 8.380 nan 0.000 0.541 190 R N -0.536 119.953 120.500 -0.018 0.000 2.989 190 R HA 0.269 4.609 4.340 0.000 0.000 0.340 190 R C -1.816 174.452 176.300 -0.053 0.000 1.205 190 R CA -1.247 54.833 56.100 -0.033 0.000 1.235 190 R CB 0.447 30.739 30.300 -0.013 0.000 1.394 190 R HN 0.304 nan 8.270 nan 0.000 0.598 191 P HA -0.157 nan 4.420 nan 0.000 0.218 191 P C 1.312 178.553 177.300 -0.097 0.000 1.149 191 P CA 0.577 63.617 63.100 -0.099 0.000 0.817 191 P CB 0.460 32.068 31.700 -0.153 0.000 0.785 192 L N -0.307 120.841 121.223 -0.125 0.000 2.044 192 L HA 0.055 4.395 4.340 0.000 0.000 0.205 192 L C 1.134 177.962 176.870 -0.070 0.000 1.075 192 L CA 1.622 56.386 54.840 -0.127 0.000 0.747 192 L CB -1.621 40.318 42.059 -0.199 0.000 0.903 192 L HN -0.117 nan 8.230 nan 0.000 0.435 196 M N -0.372 119.323 119.600 0.158 0.000 2.156 196 M HA -0.053 4.427 4.480 0.000 0.000 0.264 196 M C 2.181 178.758 176.300 0.462 0.000 1.067 196 M CA 1.836 57.307 55.300 0.286 0.000 1.131 196 M CB -1.100 31.612 32.600 0.186 0.000 1.368 196 M HN 0.397 nan 8.290 nan 0.000 0.416 197 Y N 1.394 121.889 120.300 0.325 0.000 2.181 197 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 197 Y C 2.404 178.406 175.900 0.170 0.000 1.146 197 Y CA 1.680 59.973 58.100 0.322 0.000 1.164 197 Y CB -0.593 38.011 38.460 0.241 0.000 0.982 197 Y HN 0.202 nan 8.280 nan 0.000 0.515 198 A N 0.327 123.213 122.820 0.110 0.000 1.858 198 A HA -0.199 4.121 4.320 0.000 0.000 0.216 198 A C 2.349 179.890 177.584 -0.071 0.000 1.190 198 A CA 2.135 54.155 52.037 -0.027 0.000 0.617 198 A CB -1.236 17.774 19.000 0.017 0.000 0.827 198 A HN 0.505 nan 8.150 nan 0.000 0.443 199 I N -1.873 118.668 120.570 -0.048 0.000 2.208 199 I HA -0.270 3.900 4.170 0.000 0.000 0.245 199 I C 2.250 178.332 176.117 -0.058 0.000 1.097 199 I CA 1.399 62.576 61.300 -0.206 0.000 1.363 199 I CB -0.329 37.583 38.000 -0.148 0.000 1.051 199 I HN 0.300 nan 8.210 nan 0.000 0.413 200 F N 0.739 120.606 119.950 -0.139 0.000 2.234 200 F HA -0.188 4.340 4.527 0.000 0.000 0.299 200 F C 2.639 178.314 175.800 -0.208 0.000 1.087 200 F CA 1.402 59.293 58.000 -0.181 0.000 1.340 200 F CB -0.452 38.319 39.000 -0.381 0.000 1.031 200 F HN 0.089 nan 8.300 nan 0.000 0.500 201 Q N -0.620 119.106 119.800 -0.123 0.000 2.096 201 Q HA -0.191 4.149 4.340 0.000 0.000 0.197 201 Q C 2.065 178.007 176.000 -0.096 0.000 0.964 201 Q CA 1.253 56.956 55.803 -0.166 0.000 0.838 201 Q CB -0.198 28.371 28.738 -0.281 0.000 0.906 201 Q HN 0.238 nan 8.270 nan 0.000 0.444 202 E N 1.199 121.353 120.200 -0.077 0.000 2.209 202 E HA -0.173 4.177 4.350 0.000 0.000 0.196 202 E C 1.284 177.894 176.600 0.016 0.000 0.993 202 E CA 1.310 57.700 56.400 -0.017 0.000 0.819 202 E CB 0.128 29.830 29.700 0.003 0.000 0.745 202 E HN 0.138 nan 8.360 nan 0.000 0.477 203 R N -0.484 120.010 120.500 -0.011 0.000 2.362 203 R HA 0.092 4.432 4.340 0.000 0.000 0.227 203 R C -0.006 176.265 176.300 -0.048 0.000 0.905 203 R CA 0.611 56.705 56.100 -0.009 0.000 1.067 203 R CB 0.406 30.689 30.300 -0.028 0.000 1.078 203 R HN 0.052 nan 8.270 nan 0.000 0.516 204 D N -0.157 120.207 120.400 -0.060 0.000 3.041 204 D HA -0.171 4.469 4.640 0.000 0.000 0.220 204 D C 0.553 176.815 176.300 -0.063 0.000 1.157 204 D CA 0.529 54.492 54.000 -0.061 0.000 0.876 204 D CB -1.122 39.645 40.800 -0.056 0.000 1.107 204 D HN 0.221 nan 8.370 nan 0.000 0.422 205 L N -0.411 120.770 121.223 -0.070 0.000 2.362 205 L HA -0.088 4.252 4.340 0.000 0.000 0.219 205 L C 2.313 179.275 176.870 0.153 0.000 1.134 205 L CA 0.651 55.497 54.840 0.011 0.000 0.807 205 L CB -0.182 41.712 42.059 -0.274 0.000 0.927 205 L HN 0.255 nan 8.230 nan 0.000 0.447 206 L N -0.840 120.426 121.223 0.072 0.000 2.162 206 L HA -0.108 4.232 4.340 0.000 0.000 0.205 206 L C 2.266 179.167 176.870 0.051 0.000 1.086 206 L CA 0.980 55.862 54.840 0.070 0.000 0.778 206 L CB -0.206 41.848 42.059 -0.007 0.000 0.928 206 L HN 0.115 nan 8.230 nan 0.000 0.446 207 K N -0.876 119.524 120.400 0.000 0.000 2.305 207 K HA 0.014 4.334 4.320 0.000 0.000 0.199 207 K C 1.967 178.521 176.600 -0.077 0.000 1.047 207 K CA 0.889 57.162 56.287 -0.024 0.000 0.976 207 K CB -0.015 32.464 32.500 -0.035 0.000 0.765 207 K HN 0.107 nan 8.250 nan 0.000 0.474 208 T N 0.404 114.870 114.554 -0.148 0.000 2.812 208 T HA -0.019 4.331 4.350 0.000 0.000 0.264 208 T C 0.463 174.836 174.700 -0.545 0.000 1.042 208 T CA 1.046 62.905 62.100 -0.402 0.000 1.140 208 T CB -0.041 68.476 68.868 -0.585 0.000 0.870 208 T HN 0.060 nan 8.240 nan 0.000 0.445 209 F N 1.145 121.117 119.950 0.036 0.000 2.923 209 F HA 0.441 4.968 4.527 0.000 0.000 0.314 209 F C 0.668 176.505 175.800 0.063 0.000 1.196 209 F CA -1.008 57.030 58.000 0.062 0.000 1.320 209 F CB -0.412 38.651 39.000 0.106 0.000 0.953 209 F HN -0.119 nan 8.300 nan 0.000 0.505 210 R N 0.192 120.765 120.500 0.122 0.000 3.538 210 R HA -0.233 4.107 4.340 0.000 0.000 0.252 210 R C -0.288 176.079 176.300 0.110 0.000 1.050 210 R CA 0.490 56.645 56.100 0.091 0.000 0.699 210 R CB -2.249 28.093 30.300 0.071 0.000 1.066 210 R HN 0.404 nan 8.270 nan 0.000 0.477 211 I N 1.543 122.198 120.570 0.140 0.000 2.421 211 I HA -0.022 4.149 4.170 0.000 0.000 0.291 211 I C 1.216 177.389 176.117 0.093 0.000 1.089 211 I CA -0.012 61.359 61.300 0.117 0.000 1.354 211 I CB 0.885 38.963 38.000 0.130 0.000 1.413 211 I HN 0.169 nan 8.210 nan 0.000 0.513 212 S N 4.196 119.948 115.700 0.087 0.000 2.549 212 S HA 0.005 4.475 4.470 0.000 0.000 0.286 212 S C 1.429 176.110 174.600 0.134 0.000 1.314 212 S CA -0.105 58.149 58.200 0.090 0.000 1.062 212 S CB 1.233 64.474 63.200 0.068 0.000 0.865 212 S HN 0.784 nan 8.310 nan 0.000 0.498 213 S N 2.432 118.221 115.700 0.148 0.000 2.399 213 S HA -0.140 4.330 4.470 0.000 0.000 0.231 213 S C 1.072 175.764 174.600 0.154 0.000 1.022 213 S CA 1.223 59.553 58.200 0.217 0.000 0.983 213 S CB -0.677 62.676 63.200 0.254 0.000 0.803 213 S HN 0.799 nan 8.310 nan 0.000 0.480 214 D N 1.869 122.328 120.400 0.098 0.000 2.097 214 D HA -0.031 4.610 4.640 0.000 0.000 0.195 214 D C 2.126 178.471 176.300 0.075 0.000 0.989 214 D CA 1.845 55.883 54.000 0.063 0.000 0.827 214 D CB -0.971 39.862 40.800 0.056 0.000 0.966 214 D HN 0.484 nan 8.370 nan 0.000 0.456 215 T N 0.369 114.979 114.554 0.094 0.000 2.746 215 T HA -0.140 4.211 4.350 0.000 0.000 0.267 215 T C 1.712 176.474 174.700 0.104 0.000 1.039 215 T CA 0.612 62.764 62.100 0.088 0.000 1.142 215 T CB -0.419 68.488 68.868 0.064 0.000 0.866 215 T HN 0.094 nan 8.240 nan 0.000 0.444 216 F N 1.887 121.824 119.950 -0.021 0.000 2.102 216 F HA -0.040 4.487 4.527 0.000 0.000 0.298 216 F C 1.984 177.770 175.800 -0.023 0.000 1.105 216 F CA 0.880 58.849 58.000 -0.052 0.000 1.239 216 F CB -0.347 38.629 39.000 -0.040 0.000 0.991 216 F HN -0.001 nan 8.300 nan 0.000 0.474 217 I N 0.035 120.596 120.570 -0.016 0.000 2.226 217 I HA -0.265 3.906 4.170 0.000 0.000 0.245 217 I C 2.254 178.289 176.117 -0.137 0.000 1.100 217 I CA 1.715 62.925 61.300 -0.150 0.000 1.374 217 I CB -1.882 36.031 38.000 -0.146 0.000 1.057 217 I HN 0.182 nan 8.210 nan 0.000 0.413 218 T N 0.139 114.658 114.554 -0.059 0.000 2.788 218 T HA -0.226 4.124 4.350 0.000 0.000 0.268 218 T C 1.841 176.508 174.700 -0.056 0.000 1.044 218 T CA 1.353 63.431 62.100 -0.036 0.000 1.139 218 T CB -0.480 68.403 68.868 0.025 0.000 0.867 218 T HN 0.351 nan 8.240 nan 0.000 0.454 219 Y N 1.269 121.464 120.300 -0.175 0.000 2.184 219 Y HA -0.071 4.479 4.550 0.000 0.000 0.290 219 Y C 2.297 178.056 175.900 -0.234 0.000 1.129 219 Y CA 1.142 59.127 58.100 -0.192 0.000 1.144 219 Y CB -0.207 38.111 38.460 -0.236 0.000 0.995 219 Y HN -0.017 nan 8.280 nan 0.000 0.513 220 M N -0.284 119.205 119.600 -0.185 0.000 2.213 220 M HA -0.232 4.248 4.480 0.000 0.000 0.263 220 M C 2.257 178.431 176.300 -0.211 0.000 1.062 220 M CA 1.611 56.758 55.300 -0.255 0.000 1.105 220 M CB -1.049 31.285 32.600 -0.443 0.000 1.385 220 M HN 0.486 nan 8.290 nan 0.000 0.417 221 M N -0.711 118.780 119.600 -0.182 0.000 2.132 221 M HA -0.165 4.315 4.480 0.000 0.000 0.263 221 M C 1.940 178.177 176.300 -0.104 0.000 1.065 221 M CA 1.585 56.812 55.300 -0.120 0.000 1.122 221 M CB -0.238 32.303 32.600 -0.097 0.000 1.365 221 M HN 0.219 nan 8.290 nan 0.000 0.411 222 T N 0.667 115.130 114.554 -0.151 0.000 2.812 222 T HA -0.105 4.245 4.350 0.000 0.000 0.264 222 T C 1.565 176.240 174.700 -0.042 0.000 1.042 222 T CA 1.019 63.062 62.100 -0.094 0.000 1.140 222 T CB -0.268 68.508 68.868 -0.153 0.000 0.870 222 T HN 0.250 nan 8.240 nan 0.000 0.445 223 L N 1.836 122.888 121.223 -0.285 0.000 2.012 223 L HA -0.047 4.293 4.340 0.000 0.000 0.210 223 L C 2.377 179.302 176.870 0.092 0.000 1.073 223 L CA 2.027 56.737 54.840 -0.217 0.000 0.748 223 L CB -0.842 41.028 42.059 -0.314 0.000 0.891 223 L HN 0.274 nan 8.230 nan 0.000 0.431 224 E N -0.957 119.277 120.200 0.057 0.000 2.153 224 E HA -0.243 4.107 4.350 0.000 0.000 0.194 224 E C 1.555 178.242 176.600 0.144 0.000 0.988 224 E CA 1.423 57.892 56.400 0.114 0.000 0.811 224 E CB -0.078 29.609 29.700 -0.023 0.000 0.746 224 E HN 0.564 nan 8.360 nan 0.000 0.466 225 D N -0.667 119.782 120.400 0.081 0.000 2.312 225 D HA -0.093 4.547 4.640 0.000 0.000 0.211 225 D C 0.984 177.266 176.300 -0.031 0.000 0.964 225 D CA 0.793 54.803 54.000 0.017 0.000 0.877 225 D CB -0.098 40.674 40.800 -0.047 0.000 0.924 225 D HN 0.390 nan 8.370 nan 0.000 0.515 226 H N -1.476 117.604 119.070 0.018 0.000 2.547 226 H HA 0.094 4.651 4.556 0.000 0.000 0.266 226 H C -0.249 175.055 175.328 -0.039 0.000 0.988 226 H CA 0.147 56.189 56.048 -0.011 0.000 1.147 226 H CB -0.073 29.620 29.762 -0.115 0.000 1.365 226 H HN 0.113 nan 8.280 nan 0.000 0.589 227 Y N 0.761 121.108 120.300 0.078 0.000 2.313 227 Y HA 0.127 4.677 4.550 0.000 0.000 0.332 227 Y C 0.359 176.340 175.900 0.134 0.000 1.071 227 Y CA -0.496 57.613 58.100 0.014 0.000 1.169 227 Y CB 0.448 38.892 38.460 -0.027 0.000 1.192 227 Y HN 0.244 nan 8.280 nan 0.000 0.487 228 H N 1.305 120.468 119.070 0.155 0.000 2.864 228 H HA 0.078 4.635 4.556 0.000 0.000 0.281 228 H C 0.814 176.190 175.328 0.081 0.000 1.093 228 H CA -0.097 56.005 56.048 0.090 0.000 1.453 228 H CB 0.807 30.615 29.762 0.078 0.000 1.462 228 H HN 0.779 nan 8.280 nan 0.000 0.480 229 S N 1.816 117.614 115.700 0.163 0.000 2.547 229 S HA -0.164 4.306 4.470 0.000 0.000 0.235 229 S C 1.118 175.762 174.600 0.074 0.000 0.980 229 S CA 0.756 59.008 58.200 0.087 0.000 0.941 229 S CB 0.011 63.237 63.200 0.044 0.000 0.763 229 S HN 0.765 nan 8.310 nan 0.000 0.532 230 D N 0.843 121.299 120.400 0.093 0.000 2.328 230 D HA 0.107 4.747 4.640 0.000 0.000 0.221 230 D C -0.074 176.282 176.300 0.092 0.000 1.072 230 D CA -0.102 53.939 54.000 0.069 0.000 0.850 230 D CB 0.134 40.958 40.800 0.039 0.000 0.922 230 D HN 0.272 nan 8.370 nan 0.000 0.516 231 V N 1.300 121.287 119.914 0.122 0.000 2.417 231 V HA 0.382 4.502 4.120 0.000 0.000 0.291 231 V C 1.293 177.436 176.094 0.082 0.000 1.024 231 V CA -0.466 61.906 62.300 0.120 0.000 0.861 231 V CB 1.478 33.401 31.823 0.167 0.000 0.985 231 V HN 0.156 nan 8.190 nan 0.000 0.436 232 A N 4.016 126.875 122.820 0.066 0.000 1.902 232 A HA -0.178 4.142 4.320 0.000 0.000 0.217 232 A C 1.739 179.364 177.584 0.069 0.000 1.181 232 A CA 2.054 54.122 52.037 0.051 0.000 0.623 232 A CB -0.309 18.708 19.000 0.028 0.000 0.818 232 A HN 0.937 nan 8.150 nan 0.000 0.443 233 Y N -1.528 118.706 120.300 -0.111 0.000 2.609 233 Y HA 0.222 4.772 4.550 0.000 0.000 0.281 233 Y C 0.861 176.562 175.900 -0.331 0.000 1.132 233 Y CA 0.338 58.301 58.100 -0.228 0.000 1.264 233 Y CB 0.361 38.556 38.460 -0.442 0.000 1.325 233 Y HN 0.374 nan 8.280 nan 0.000 0.514 234 H N 1.895 120.905 119.070 -0.099 0.000 2.768 234 H HA 0.192 4.748 4.556 0.000 0.000 0.228 234 H C -0.713 174.620 175.328 0.009 0.000 1.812 234 H CA -0.216 55.727 56.048 -0.174 0.000 1.273 234 H CB -0.880 28.579 29.762 -0.505 0.000 1.631 234 H HN 0.412 nan 8.280 nan 0.000 0.526 235 N N -1.749 116.977 118.700 0.043 0.000 2.815 235 N HA 0.095 4.835 4.740 0.000 0.000 0.315 235 N C 1.062 176.448 175.510 -0.205 0.000 1.320 235 N CA -0.431 52.660 53.050 0.067 0.000 0.846 235 N CB 0.509 39.006 38.487 0.017 0.000 1.344 235 N HN 0.037 nan 8.380 nan 0.000 0.593 236 S N -1.097 114.395 115.700 -0.347 0.000 2.474 236 S HA -0.098 4.372 4.470 0.000 0.000 0.235 236 S C 1.437 175.782 174.600 -0.424 0.000 0.997 236 S CA 0.312 58.097 58.200 -0.692 0.000 0.949 236 S CB -0.518 62.432 63.200 -0.416 0.000 0.766 236 S HN 0.500 nan 8.310 nan 0.000 0.517 237 L N 1.543 122.605 121.223 -0.267 0.000 2.109 237 L HA 0.090 4.430 4.340 0.000 0.000 0.207 237 L C 2.352 179.134 176.870 -0.147 0.000 1.086 237 L CA 2.087 56.793 54.840 -0.224 0.000 0.760 237 L CB -0.908 41.002 42.059 -0.249 0.000 0.910 237 L HN 0.536 nan 8.230 nan 0.000 0.437 238 H N -0.714 118.199 119.070 -0.262 0.000 2.428 238 H HA 0.095 4.651 4.556 0.000 0.000 0.296 238 H C 1.979 177.127 175.328 -0.300 0.000 1.062 238 H CA 1.289 57.098 56.048 -0.400 0.000 1.350 238 H CB 0.079 29.448 29.762 -0.655 0.000 1.403 238 H HN 0.370 nan 8.280 nan 0.000 0.533 239 A N 0.855 123.416 122.820 -0.433 0.000 1.897 239 A HA 0.046 4.366 4.320 0.000 0.000 0.215 239 A C 2.587 179.974 177.584 -0.328 0.000 1.181 239 A CA 1.342 53.152 52.037 -0.379 0.000 0.620 239 A CB -1.249 17.407 19.000 -0.572 0.000 0.821 239 A HN 0.587 nan 8.150 nan 0.000 0.443 240 A N 0.135 122.770 122.820 -0.308 0.000 1.933 240 A HA -0.204 4.116 4.320 0.000 0.000 0.218 240 A C 1.822 179.289 177.584 -0.195 0.000 1.175 240 A CA 2.209 54.120 52.037 -0.210 0.000 0.628 240 A CB -0.659 18.228 19.000 -0.189 0.000 0.814 240 A HN 0.585 nan 8.150 nan 0.000 0.444 241 D N -0.840 119.412 120.400 -0.246 0.000 2.183 241 D HA -0.077 4.563 4.640 0.000 0.000 0.203 241 D C 1.623 177.728 176.300 -0.324 0.000 0.969 241 D CA 1.338 55.190 54.000 -0.246 0.000 0.842 241 D CB 0.017 40.677 40.800 -0.233 0.000 0.957 241 D HN 0.153 nan 8.370 nan 0.000 0.484 242 V N 0.425 120.085 119.914 -0.422 0.000 2.591 242 V HA -0.012 4.108 4.120 0.000 0.000 0.249 242 V C 2.507 178.453 176.094 -0.246 0.000 1.053 242 V CA 1.391 63.446 62.300 -0.408 0.000 1.068 242 V CB -0.542 30.896 31.823 -0.641 0.000 0.689 242 V HN 0.331 nan 8.190 nan 0.000 0.462 243 A N -0.716 121.991 122.820 -0.188 0.000 1.898 243 A HA -0.220 4.100 4.320 0.000 0.000 0.216 243 A C 2.247 179.829 177.584 -0.003 0.000 1.181 243 A CA 1.691 53.690 52.037 -0.064 0.000 0.620 243 A CB -0.442 18.541 19.000 -0.028 0.000 0.819 243 A HN 0.468 nan 8.150 nan 0.000 0.442 244 Q N 0.194 119.969 119.800 -0.041 0.000 2.049 244 Q HA -0.105 4.236 4.340 0.000 0.000 0.198 244 Q C 2.222 178.244 176.000 0.037 0.000 0.971 244 Q CA 1.854 57.665 55.803 0.013 0.000 0.833 244 Q CB -0.309 28.408 28.738 -0.036 0.000 0.896 244 Q HN 0.546 nan 8.270 nan 0.000 0.434 245 S N 0.215 115.860 115.700 -0.092 0.000 2.402 245 S HA -0.125 4.345 4.470 0.000 0.000 0.233 245 S C 1.898 176.585 174.600 0.146 0.000 1.030 245 S CA 1.657 59.792 58.200 -0.108 0.000 1.003 245 S CB -0.274 62.767 63.200 -0.265 0.000 0.813 245 S HN 0.460 nan 8.310 nan 0.000 0.477 246 T N 0.224 114.825 114.554 0.078 0.000 2.809 246 T HA -0.072 4.278 4.350 0.000 0.000 0.260 246 T C 1.689 176.474 174.700 0.143 0.000 1.039 246 T CA 1.421 63.572 62.100 0.085 0.000 1.141 246 T CB -0.403 68.474 68.868 0.015 0.000 0.869 246 T HN 0.611 nan 8.240 nan 0.000 0.437 247 H N 1.070 120.184 119.070 0.072 0.000 2.390 247 H HA -0.071 4.485 4.556 0.000 0.000 0.298 247 H C 1.850 177.251 175.328 0.122 0.000 1.106 247 H CA 1.641 57.737 56.048 0.081 0.000 1.297 247 H CB -0.503 29.302 29.762 0.070 0.000 1.375 247 H HN 0.154 nan 8.280 nan 0.000 0.509 248 V N 0.401 120.370 119.914 0.092 0.000 2.323 248 V HA -0.184 3.937 4.120 0.000 0.000 0.244 248 V C 2.727 178.907 176.094 0.142 0.000 1.041 248 V CA 1.587 63.950 62.300 0.104 0.000 1.025 248 V CB -0.616 31.422 31.823 0.357 0.000 0.656 248 V HN 0.400 nan 8.190 nan 0.000 0.451 249 L N -0.458 120.909 121.223 0.239 0.000 2.127 249 L HA -0.201 4.139 4.340 0.000 0.000 0.211 249 L C 2.339 179.344 176.870 0.226 0.000 1.089 249 L CA 1.425 56.414 54.840 0.248 0.000 0.757 249 L CB -0.519 41.663 42.059 0.206 0.000 0.899 249 L HN 0.327 nan 8.230 nan 0.000 0.434 250 L N -1.383 119.925 121.223 0.141 0.000 2.275 250 L HA -0.123 4.217 4.340 0.000 0.000 0.215 250 L C 2.020 178.964 176.870 0.123 0.000 1.119 250 L CA 0.672 55.601 54.840 0.147 0.000 0.790 250 L CB -0.196 41.907 42.059 0.073 0.000 0.919 250 L HN 0.086 nan 8.230 nan 0.000 0.443 251 S N -1.870 113.860 115.700 0.049 0.000 2.557 251 S HA 0.024 4.494 4.470 0.000 0.000 0.223 251 S C 0.808 175.436 174.600 0.046 0.000 0.969 251 S CA -0.111 58.102 58.200 0.022 0.000 0.927 251 S CB 0.049 63.215 63.200 -0.057 0.000 0.806 251 S HN 0.300 nan 8.310 nan 0.000 0.489 252 T N 3.672 118.281 114.554 0.091 0.000 2.829 252 T HA 0.109 4.459 4.350 0.000 0.000 0.293 252 T C -1.726 172.992 174.700 0.030 0.000 0.970 252 T CA -1.395 60.750 62.100 0.075 0.000 1.168 252 T CB 0.616 69.569 68.868 0.141 0.000 0.911 252 T HN 0.017 nan 8.240 nan 0.000 0.535 253 P HA -0.177 nan 4.420 nan 0.000 0.218 253 P C 1.180 178.455 177.300 -0.042 0.000 1.150 253 P CA 1.394 64.483 63.100 -0.018 0.000 0.841 253 P CB 0.018 31.705 31.700 -0.022 0.000 0.784 254 A N -1.412 121.370 122.820 -0.062 0.000 2.067 254 A HA -0.071 4.249 4.320 0.000 0.000 0.219 254 A C 1.726 179.241 177.584 -0.116 0.000 1.158 254 A CA 1.085 53.061 52.037 -0.101 0.000 0.661 254 A CB -1.141 17.771 19.000 -0.147 0.000 0.801 254 A HN 0.205 nan 8.150 nan 0.000 0.452 255 L N -0.127 121.047 121.223 -0.081 0.000 2.872 255 L HA 0.182 4.522 4.340 0.000 0.000 0.245 255 L C -0.175 176.641 176.870 -0.090 0.000 1.211 255 L CA -0.466 54.308 54.840 -0.110 0.000 1.013 255 L CB -0.106 41.962 42.059 0.015 0.000 1.326 255 L HN 0.137 nan 8.230 nan 0.000 0.525 256 D N 1.698 122.059 120.400 -0.065 0.000 2.401 256 D HA 0.282 4.922 4.640 0.000 0.000 0.254 256 D C 1.087 177.350 176.300 -0.063 0.000 1.192 256 D CA 0.804 54.780 54.000 -0.041 0.000 0.885 256 D CB 0.829 41.609 40.800 -0.033 0.000 1.147 256 D HN 0.306 nan 8.370 nan 0.000 0.478 257 A N 2.734 125.531 122.820 -0.038 0.000 2.869 257 A HA -0.166 4.154 4.320 0.000 0.000 0.280 257 A C 1.082 178.611 177.584 -0.092 0.000 1.458 257 A CA 0.940 52.954 52.037 -0.039 0.000 0.776 257 A CB -1.862 17.118 19.000 -0.033 0.000 1.028 257 A HN 0.475 nan 8.150 nan 0.000 0.547 258 V N -2.106 117.696 119.914 -0.187 0.000 3.621 258 V HA 0.303 4.423 4.120 0.000 0.000 0.263 258 V C 0.543 176.394 176.094 -0.405 0.000 1.272 258 V CA 0.942 63.019 62.300 -0.371 0.000 1.080 258 V CB -0.111 31.341 31.823 -0.618 0.000 0.816 258 V HN 0.533 nan 8.190 nan 0.000 0.451 259 F N 1.068 121.023 119.950 0.009 0.000 2.508 259 F HA 0.548 5.075 4.527 0.000 0.000 0.325 259 F C 0.946 176.763 175.800 0.029 0.000 1.090 259 F CA -1.327 56.684 58.000 0.018 0.000 0.945 259 F CB 1.241 40.255 39.000 0.023 0.000 1.156 259 F HN -0.082 nan 8.300 nan 0.000 0.463 260 T N -1.805 112.903 114.554 0.257 0.000 2.856 260 T HA 0.062 4.412 4.350 0.000 0.000 0.306 260 T C 0.889 175.697 174.700 0.180 0.000 1.062 260 T CA -0.621 61.582 62.100 0.173 0.000 1.083 260 T CB 0.734 69.695 68.868 0.156 0.000 0.984 260 T HN 0.549 nan 8.240 nan 0.000 0.542 261 D N 0.132 120.637 120.400 0.175 0.000 2.182 261 D HA -0.101 4.539 4.640 0.000 0.000 0.201 261 D C 1.858 178.370 176.300 0.355 0.000 0.986 261 D CA 0.768 54.908 54.000 0.233 0.000 0.847 261 D CB -0.034 40.860 40.800 0.157 0.000 0.942 261 D HN 0.396 nan 8.370 nan 0.000 0.467 262 L N 1.571 122.987 121.223 0.322 0.000 2.027 262 L HA -0.135 4.205 4.340 0.000 0.000 0.206 262 L C 2.005 178.868 176.870 -0.011 0.000 1.074 262 L CA 1.740 56.638 54.840 0.097 0.000 0.745 262 L CB -0.560 41.550 42.059 0.086 0.000 0.898 262 L HN -0.106 nan 8.230 nan 0.000 0.433 263 E N -0.586 119.637 120.200 0.038 0.000 2.160 263 E HA -0.232 4.118 4.350 0.000 0.000 0.195 263 E C 2.227 178.763 176.600 -0.106 0.000 0.991 263 E CA 1.584 57.961 56.400 -0.039 0.000 0.810 263 E CB -0.178 29.518 29.700 -0.007 0.000 0.742 263 E HN 0.561 nan 8.360 nan 0.000 0.466 264 I N 0.332 120.883 120.570 -0.033 0.000 2.286 264 I HA -0.224 3.946 4.170 0.000 0.000 0.245 264 I C 2.277 178.372 176.117 -0.037 0.000 1.104 264 I CA 0.364 61.643 61.300 -0.035 0.000 1.397 264 I CB -0.071 37.951 38.000 0.036 0.000 1.072 264 I HN 0.154 nan 8.210 nan 0.000 0.417 265 L N 1.128 122.324 121.223 -0.045 0.000 2.079 265 L HA -0.188 4.152 4.340 0.000 0.000 0.210 265 L C 2.448 179.341 176.870 0.038 0.000 1.081 265 L CA 2.200 56.997 54.840 -0.071 0.000 0.752 265 L CB -0.747 41.142 42.059 -0.284 0.000 0.896 265 L HN 0.203 nan 8.230 nan 0.000 0.433 266 A N -0.818 121.989 122.820 -0.021 0.000 1.897 266 A HA 0.062 4.383 4.320 0.000 0.000 0.215 266 A C 2.435 180.090 177.584 0.120 0.000 1.181 266 A CA 1.380 53.443 52.037 0.044 0.000 0.620 266 A CB -1.074 17.915 19.000 -0.019 0.000 0.821 266 A HN 0.532 nan 8.150 nan 0.000 0.443 267 A N 0.030 122.865 122.820 0.025 0.000 1.902 267 A HA -0.075 4.245 4.320 0.000 0.000 0.217 267 A C 2.079 179.706 177.584 0.072 0.000 1.181 267 A CA 1.580 53.620 52.037 0.005 0.000 0.623 267 A CB -0.596 18.346 19.000 -0.097 0.000 0.818 267 A HN 0.495 nan 8.150 nan 0.000 0.443 268 I N -2.141 118.504 120.570 0.126 0.000 2.353 268 I HA -0.148 4.022 4.170 0.000 0.000 0.248 268 I C 2.279 178.574 176.117 0.297 0.000 1.119 268 I CA 1.096 62.515 61.300 0.199 0.000 1.417 268 I CB -0.274 37.860 38.000 0.222 0.000 1.078 268 I HN 0.419 nan 8.210 nan 0.000 0.421 269 F N 1.927 122.004 119.950 0.212 0.000 2.186 269 F HA -0.165 4.362 4.527 0.000 0.000 0.299 269 F C 2.427 178.302 175.800 0.125 0.000 1.090 269 F CA 1.248 59.372 58.000 0.206 0.000 1.307 269 F CB -0.247 38.895 39.000 0.237 0.000 1.019 269 F HN -0.010 nan 8.300 nan 0.000 0.489 270 A N 0.564 123.454 122.820 0.117 0.000 1.873 270 A HA -0.036 4.284 4.320 0.000 0.000 0.215 270 A C 2.463 180.043 177.584 -0.008 0.000 1.186 270 A CA 1.726 53.779 52.037 0.026 0.000 0.616 270 A CB -1.611 17.454 19.000 0.108 0.000 0.823 270 A HN 0.492 nan 8.150 nan 0.000 0.442 271 A N 0.061 122.871 122.820 -0.017 0.000 1.903 271 A HA 0.009 4.329 4.320 0.000 0.000 0.219 271 A C 2.516 180.086 177.584 -0.023 0.000 1.191 271 A CA 2.611 54.588 52.037 -0.100 0.000 0.638 271 A CB -1.158 17.784 19.000 -0.096 0.000 0.823 271 A HN 1.197 nan 8.150 nan 0.000 0.451 272 A N -0.032 122.768 122.820 -0.034 0.000 1.972 272 A HA -0.017 4.303 4.320 0.000 0.000 0.219 272 A C 2.043 179.634 177.584 0.012 0.000 1.169 272 A CA 1.559 53.575 52.037 -0.036 0.000 0.635 272 A CB -0.674 18.297 19.000 -0.049 0.000 0.810 272 A HN 1.104 nan 8.150 nan 0.000 0.446 273 I N -3.843 116.658 120.570 -0.115 0.000 3.941 273 I HA 0.062 4.232 4.170 0.000 0.000 0.321 273 I C 2.004 178.103 176.117 -0.031 0.000 1.284 273 I CA 0.742 61.967 61.300 -0.124 0.000 1.226 273 I CB -0.557 37.216 38.000 -0.379 0.000 1.045 273 I HN 0.441 nan 8.210 nan 0.000 0.420 274 H N 1.344 120.395 119.070 -0.031 0.000 2.466 274 H HA -0.196 4.360 4.556 0.000 0.000 0.297 274 H C 0.208 175.562 175.328 0.043 0.000 1.113 274 H CA 1.958 58.044 56.048 0.064 0.000 1.273 274 H CB -0.376 29.437 29.762 0.085 0.000 1.371 274 H HN 0.422 nan 8.280 nan 0.000 0.528 275 D N 0.779 120.779 120.400 -0.666 0.000 2.535 275 D HA 0.129 4.769 4.640 0.000 0.000 0.229 275 D C 0.010 175.703 176.300 -1.011 0.000 1.238 275 D CA -0.309 53.171 54.000 -0.868 0.000 0.824 275 D CB 0.763 41.449 40.800 -0.189 0.000 1.045 275 D HN 0.117 nan 8.370 nan 0.000 0.500 276 V N 1.488 120.788 119.914 -1.022 0.000 2.788 276 V HA -0.074 4.046 4.120 0.000 0.000 0.307 276 V C 0.626 176.343 176.094 -0.628 0.000 1.069 276 V CA 0.771 62.356 62.300 -1.190 0.000 1.173 276 V CB 0.649 32.030 31.823 -0.738 0.000 0.925 276 V HN 0.361 nan 8.190 nan 0.000 0.492 277 D N 2.964 123.030 120.400 -0.556 0.000 2.772 277 D HA -0.219 4.421 4.640 0.000 0.000 0.233 277 D C -0.001 176.179 176.300 -0.200 0.000 1.143 277 D CA 1.131 54.994 54.000 -0.227 0.000 0.700 277 D CB -1.317 39.598 40.800 0.192 0.000 1.076 277 D HN 0.819 nan 8.370 nan 0.000 0.430 278 H N -0.118 118.702 119.070 -0.418 0.000 2.819 278 H HA 0.175 4.731 4.556 0.000 0.000 0.303 278 H C -1.434 173.753 175.328 -0.234 0.000 1.058 278 H CA -1.034 54.912 56.048 -0.169 0.000 1.471 278 H CB 1.392 31.077 29.762 -0.129 0.000 1.480 278 H HN 0.127 nan 8.280 nan 0.000 0.517 279 P HA 0.025 nan 4.420 nan 0.000 0.229 279 P C 0.624 178.062 177.300 0.231 0.000 1.160 279 P CA 1.432 64.660 63.100 0.214 0.000 0.777 279 P CB 0.666 32.426 31.700 0.101 0.000 0.814 280 G N -0.664 108.334 108.800 0.330 0.000 2.138 280 G HA2 -0.106 3.854 3.960 0.000 0.000 0.193 280 G HA3 -0.106 3.854 3.960 0.000 0.000 0.193 280 G C -0.054 174.897 174.900 0.085 0.000 0.998 280 G CA -0.057 45.156 45.100 0.189 0.000 0.668 280 G HN 0.554 nan 8.290 nan 0.000 0.516 281 V N -1.821 118.135 119.914 0.070 0.000 3.040 281 V HA 0.956 5.077 4.120 0.000 0.000 0.312 281 V C 0.492 176.599 176.094 0.022 0.000 1.115 281 V CA -0.215 62.023 62.300 -0.104 0.000 0.998 281 V CB 1.562 33.114 31.823 -0.451 0.000 1.042 281 V HN 1.407 nan 8.190 nan 0.000 0.433 282 S N 1.636 117.350 115.700 0.022 0.000 2.603 282 S HA 0.286 4.756 4.470 0.000 0.000 0.268 282 S C 0.797 175.437 174.600 0.067 0.000 1.317 282 S CA -0.149 58.085 58.200 0.058 0.000 1.012 282 S CB 0.690 63.914 63.200 0.040 0.000 0.926 282 S HN 0.810 nan 8.310 nan 0.000 0.539 283 N N 1.161 119.875 118.700 0.023 0.000 2.060 283 N HA -0.185 4.555 4.740 0.000 0.000 0.195 283 N C 1.688 177.230 175.510 0.053 0.000 1.028 283 N CA 1.754 54.812 53.050 0.014 0.000 0.861 283 N CB -0.808 37.674 38.487 -0.008 0.000 1.029 283 N HN 0.777 nan 8.380 nan 0.000 0.428 284 Q N -0.220 119.614 119.800 0.058 0.000 2.181 284 Q HA -0.046 4.294 4.340 0.000 0.000 0.205 284 Q C 1.749 177.801 176.000 0.087 0.000 0.980 284 Q CA 1.074 56.910 55.803 0.055 0.000 0.862 284 Q CB -0.483 28.277 28.738 0.037 0.000 0.905 284 Q HN 0.449 nan 8.270 nan 0.000 0.429 285 F N -0.650 119.288 119.950 -0.020 0.000 2.187 285 F HA -0.004 4.523 4.527 0.000 0.000 0.295 285 F C 1.464 177.257 175.800 -0.012 0.000 1.091 285 F CA 0.868 58.861 58.000 -0.012 0.000 1.308 285 F CB -0.058 38.940 39.000 -0.002 0.000 1.030 285 F HN 0.057 nan 8.300 nan 0.000 0.487 286 L N -0.022 121.354 121.223 0.254 0.000 2.046 286 L HA -0.230 4.111 4.340 0.000 0.000 0.208 286 L C 2.388 179.264 176.870 0.010 0.000 1.077 286 L CA 1.493 56.410 54.840 0.129 0.000 0.747 286 L CB -0.719 41.391 42.059 0.085 0.000 0.896 286 L HN 0.175 nan 8.230 nan 0.000 0.432 287 I N -0.339 120.233 120.570 0.003 0.000 2.286 287 I HA -0.217 3.954 4.170 0.000 0.000 0.245 287 I C 2.055 178.136 176.117 -0.060 0.000 1.104 287 I CA 0.874 62.162 61.300 -0.020 0.000 1.397 287 I CB -0.384 37.612 38.000 -0.006 0.000 1.072 287 I HN 0.270 nan 8.210 nan 0.000 0.417 288 N N 0.402 119.045 118.700 -0.095 0.000 2.364 288 N HA -0.117 4.623 4.740 0.000 0.000 0.183 288 N C 1.630 177.023 175.510 -0.196 0.000 1.022 288 N CA 1.787 54.753 53.050 -0.140 0.000 0.883 288 N CB -0.331 38.057 38.487 -0.165 0.000 0.965 288 N HN 0.465 nan 8.380 nan 0.000 0.438 289 T N -2.862 111.544 114.554 -0.247 0.000 3.092 289 T HA 0.162 4.512 4.350 0.000 0.000 0.258 289 T C 0.208 174.835 174.700 -0.122 0.000 1.031 289 T CA -0.440 61.515 62.100 -0.242 0.000 0.925 289 T CB 0.068 68.697 68.868 -0.398 0.000 1.036 289 T HN 0.015 nan 8.240 nan 0.000 0.544 290 N N 1.789 120.438 118.700 -0.086 0.000 2.741 290 N HA -0.174 4.566 4.740 0.000 0.000 0.250 290 N C 0.256 175.745 175.510 -0.035 0.000 1.115 290 N CA 1.057 54.076 53.050 -0.051 0.000 0.724 290 N CB -2.230 36.229 38.487 -0.047 0.000 1.090 290 N HN 0.909 nan 8.380 nan 0.000 0.558 291 S N -0.633 115.052 115.700 -0.026 0.000 2.553 291 S HA -0.032 4.439 4.470 0.000 0.000 0.271 291 S C 1.357 175.950 174.600 -0.013 0.000 1.362 291 S CA -0.106 58.092 58.200 -0.004 0.000 1.010 291 S CB 1.510 64.724 63.200 0.024 0.000 0.865 291 S HN 0.182 nan 8.310 nan 0.000 0.543 292 E N 0.646 120.836 120.200 -0.016 0.000 2.051 292 E HA -0.109 4.241 4.350 0.000 0.000 0.192 292 E C 1.932 178.504 176.600 -0.046 0.000 0.991 292 E CA 1.360 57.741 56.400 -0.031 0.000 0.799 292 E CB -0.356 29.327 29.700 -0.029 0.000 0.748 292 E HN 0.740 nan 8.360 nan 0.000 0.449 293 L N 0.187 121.389 121.223 -0.035 0.000 2.083 293 L HA -0.164 4.176 4.340 0.000 0.000 0.209 293 L C 2.539 179.450 176.870 0.068 0.000 1.083 293 L CA 1.201 56.043 54.840 0.004 0.000 0.752 293 L CB -0.423 41.630 42.059 -0.010 0.000 0.899 293 L HN 0.060 nan 8.230 nan 0.000 0.433 294 A N -0.457 122.387 122.820 0.039 0.000 2.015 294 A HA -0.083 4.237 4.320 0.000 0.000 0.219 294 A C 2.233 179.828 177.584 0.019 0.000 1.163 294 A CA 1.154 53.219 52.037 0.047 0.000 0.646 294 A CB -0.446 18.567 19.000 0.021 0.000 0.806 294 A HN 0.369 nan 8.150 nan 0.000 0.448 295 L N -1.577 119.635 121.223 -0.019 0.000 2.209 295 L HA 0.002 4.342 4.340 0.000 0.000 0.207 295 L C 2.692 179.517 176.870 -0.076 0.000 1.094 295 L CA 1.090 55.907 54.840 -0.038 0.000 0.790 295 L CB -0.239 41.794 42.059 -0.042 0.000 0.932 295 L HN 0.523 nan 8.230 nan 0.000 0.447 296 M N -1.200 118.312 119.600 -0.146 0.000 2.175 296 M HA -0.202 4.278 4.480 0.000 0.000 0.264 296 M C 1.091 177.158 176.300 -0.388 0.000 1.063 296 M CA 1.856 56.967 55.300 -0.315 0.000 1.119 296 M CB 0.147 32.451 32.600 -0.494 0.000 1.377 296 M HN 0.135 nan 8.290 nan 0.000 0.415 297 Y N 0.686 120.983 120.300 -0.005 0.000 2.524 297 Y HA 0.261 4.811 4.550 0.000 0.000 0.266 297 Y C 0.036 175.931 175.900 -0.008 0.000 1.180 297 Y CA -0.344 57.753 58.100 -0.004 0.000 1.244 297 Y CB -0.856 37.599 38.460 -0.007 0.000 1.125 297 Y HN 0.408 nan 8.280 nan 0.000 0.524 298 N N 0.861 119.611 118.700 0.084 0.000 2.716 298 N HA -0.266 4.474 4.740 0.000 0.000 0.250 298 N C -0.869 174.675 175.510 0.057 0.000 1.033 298 N CA 0.783 53.864 53.050 0.053 0.000 0.727 298 N CB -1.130 37.384 38.487 0.044 0.000 0.950 298 N HN 0.299 nan 8.380 nan 0.000 0.541 299 D N -2.470 117.968 120.400 0.063 0.000 3.059 299 D HA -0.228 4.412 4.640 0.000 0.000 0.213 299 D C 0.052 176.373 176.300 0.035 0.000 1.144 299 D CA 1.758 55.784 54.000 0.042 0.000 0.975 299 D CB -0.784 40.028 40.800 0.021 0.000 1.125 299 D HN 0.746 nan 8.370 nan 0.000 0.412 300 E N 0.339 120.569 120.200 0.049 0.000 2.055 300 E HA 0.452 4.802 4.350 0.000 0.000 0.274 300 E C -0.359 176.225 176.600 -0.028 0.000 0.949 300 E CA -0.468 55.943 56.400 0.018 0.000 0.775 300 E CB 0.619 30.337 29.700 0.030 0.000 1.097 300 E HN 0.051 nan 8.360 nan 0.000 0.404 301 S N 2.631 118.301 115.700 -0.051 0.000 3.477 301 S HA -0.174 4.296 4.470 0.000 0.000 0.371 301 S C 1.218 175.698 174.600 -0.200 0.000 0.965 301 S CA 0.458 58.596 58.200 -0.104 0.000 1.239 301 S CB -1.609 61.534 63.200 -0.096 0.000 0.918 301 S HN 0.477 nan 8.310 nan 0.000 0.498 302 V N 0.991 120.821 119.914 -0.140 0.000 2.214 302 V HA -0.280 3.840 4.120 0.000 0.000 0.247 302 V C 2.314 178.235 176.094 -0.289 0.000 1.051 302 V CA 2.539 64.758 62.300 -0.136 0.000 1.003 302 V CB -0.549 31.269 31.823 -0.009 0.000 0.635 302 V HN 0.697 nan 8.190 nan 0.000 0.447 303 L N -0.604 120.438 121.223 -0.301 0.000 2.012 303 L HA -0.243 4.097 4.340 0.000 0.000 0.210 303 L C 2.660 179.038 176.870 -0.819 0.000 1.073 303 L CA 1.792 56.314 54.840 -0.530 0.000 0.748 303 L CB -0.558 41.163 42.059 -0.564 0.000 0.891 303 L HN 0.377 nan 8.230 nan 0.000 0.431 304 E N -0.202 119.675 120.200 -0.538 0.000 2.077 304 E HA -0.173 4.177 4.350 0.000 0.000 0.193 304 E C 2.005 178.432 176.600 -0.288 0.000 0.989 304 E CA 0.926 57.108 56.400 -0.362 0.000 0.800 304 E CB -0.136 29.476 29.700 -0.146 0.000 0.746 304 E HN 0.366 nan 8.360 nan 0.000 0.452 305 N N -0.254 118.201 118.700 -0.409 0.000 2.188 305 N HA -0.165 4.576 4.740 0.000 0.000 0.184 305 N C 1.791 177.073 175.510 -0.380 0.000 1.018 305 N CA 1.099 53.865 53.050 -0.473 0.000 0.858 305 N CB -0.177 37.730 38.487 -0.966 0.000 0.989 305 N HN 0.267 nan 8.380 nan 0.000 0.426 306 H N 0.367 119.134 119.070 -0.505 0.000 2.389 306 H HA -0.018 4.538 4.556 0.000 0.000 0.299 306 H C 1.789 177.124 175.328 0.011 0.000 1.081 306 H CA 1.828 57.810 56.048 -0.110 0.000 1.345 306 H CB -0.169 29.573 29.762 -0.035 0.000 1.393 306 H HN 0.401 nan 8.280 nan 0.000 0.520 307 H N -0.728 118.278 119.070 -0.106 0.000 2.352 307 H HA -0.109 4.447 4.556 0.000 0.000 0.299 307 H C 2.204 177.457 175.328 -0.124 0.000 1.097 307 H CA 1.089 57.046 56.048 -0.152 0.000 1.311 307 H CB 0.129 29.838 29.762 -0.088 0.000 1.377 307 H HN 0.287 nan 8.280 nan 0.000 0.504 308 L N 0.174 121.456 121.223 0.098 0.000 2.109 308 L HA -0.114 4.227 4.340 0.000 0.000 0.207 308 L C 2.838 179.844 176.870 0.228 0.000 1.086 308 L CA 0.699 55.656 54.840 0.195 0.000 0.760 308 L CB -0.305 41.897 42.059 0.238 0.000 0.910 308 L HN 0.301 nan 8.230 nan 0.000 0.437 309 A N -0.200 122.673 122.820 0.089 0.000 1.851 309 A HA -0.189 4.131 4.320 0.000 0.000 0.216 309 A C 2.338 179.942 177.584 0.034 0.000 1.195 309 A CA 2.161 54.252 52.037 0.090 0.000 0.622 309 A CB -1.016 18.036 19.000 0.086 0.000 0.831 309 A HN 0.162 nan 8.150 nan 0.000 0.444 310 V N 0.014 119.836 119.914 -0.153 0.000 2.343 310 V HA -0.196 3.924 4.120 0.000 0.000 0.247 310 V C 2.805 178.827 176.094 -0.120 0.000 1.051 310 V CA 2.001 64.183 62.300 -0.196 0.000 1.036 310 V CB -1.560 30.062 31.823 -0.336 0.000 0.654 310 V HN 0.648 nan 8.190 nan 0.000 0.451 311 G N -0.762 108.000 108.800 -0.063 0.000 2.433 311 G HA2 -0.246 3.715 3.960 0.000 0.000 0.216 311 G HA3 -0.246 3.715 3.960 0.000 0.000 0.216 311 G C 1.449 176.419 174.900 0.116 0.000 1.186 311 G CA 0.890 45.972 45.100 -0.031 0.000 0.779 311 G HN 0.472 nan 8.290 nan 0.000 0.543 312 F N 0.797 120.882 119.950 0.225 0.000 2.367 312 F HA 0.209 4.736 4.527 0.000 0.000 0.298 312 F C 2.624 178.519 175.800 0.159 0.000 1.094 312 F CA 0.879 59.024 58.000 0.240 0.000 1.409 312 F CB 0.105 39.213 39.000 0.180 0.000 1.064 312 F HN 0.022 nan 8.300 nan 0.000 0.528 313 K N 0.198 120.746 120.400 0.248 0.000 2.209 313 K HA -0.090 4.230 4.320 0.000 0.000 0.204 313 K C 1.786 178.448 176.600 0.104 0.000 1.048 313 K CA 0.880 57.252 56.287 0.140 0.000 0.940 313 K CB -0.243 32.296 32.500 0.065 0.000 0.729 313 K HN 0.312 nan 8.250 nan 0.000 0.451 314 L N 0.656 121.934 121.223 0.093 0.000 2.478 314 L HA -0.060 4.281 4.340 0.000 0.000 0.223 314 L C 1.680 178.692 176.870 0.236 0.000 1.140 314 L CA 0.402 55.278 54.840 0.060 0.000 0.842 314 L CB -0.071 41.887 42.059 -0.169 0.000 0.953 314 L HN 0.146 nan 8.230 nan 0.000 0.452 315 L N -1.114 120.279 121.223 0.283 0.000 2.492 315 L HA -0.006 4.334 4.340 0.000 0.000 0.223 315 L C 0.895 177.853 176.870 0.147 0.000 1.132 315 L CA 0.131 55.091 54.840 0.199 0.000 0.850 315 L CB -0.151 42.009 42.059 0.168 0.000 0.966 315 L HN 0.206 nan 8.230 nan 0.000 0.454 316 Q N 2.053 121.940 119.800 0.144 0.000 2.513 316 Q HA 0.220 4.560 4.340 0.000 0.000 0.227 316 Q C -0.702 175.354 176.000 0.094 0.000 1.257 316 Q CA 0.424 56.293 55.803 0.110 0.000 0.915 316 Q CB 0.379 29.177 28.738 0.101 0.000 1.507 316 Q HN 0.162 nan 8.270 nan 0.000 0.543 317 E N 0.304 120.558 120.200 0.090 0.000 4.095 317 E HA -0.084 4.266 4.350 0.000 0.000 0.346 317 E C -0.314 176.336 176.600 0.083 0.000 1.119 317 E CA -0.049 56.408 56.400 0.095 0.000 0.871 317 E CB -0.292 29.476 29.700 0.114 0.000 1.129 317 E HN 0.360 nan 8.360 nan 0.000 0.559 318 E N 3.082 123.309 120.200 0.045 0.000 2.118 318 E HA -0.254 4.097 4.350 0.000 0.000 0.195 318 E C 0.953 177.529 176.600 -0.041 0.000 0.992 318 E CA 1.443 57.828 56.400 -0.025 0.000 0.804 318 E CB -0.060 29.581 29.700 -0.098 0.000 0.741 318 E HN 0.659 nan 8.360 nan 0.000 0.458 319 H N -1.447 117.641 119.070 0.030 0.000 2.541 319 H HA -0.075 4.481 4.556 0.000 0.000 0.289 319 H C 1.084 176.433 175.328 0.035 0.000 1.054 319 H CA 1.137 57.202 56.048 0.028 0.000 1.250 319 H CB 0.197 29.971 29.762 0.021 0.000 1.369 319 H HN 0.312 nan 8.280 nan 0.000 0.578 320 C N -0.262 119.123 119.300 0.142 0.000 3.785 320 C HA 0.074 4.534 4.460 0.000 0.000 0.312 320 C C 0.629 175.663 174.990 0.075 0.000 1.566 320 C CA -0.823 58.282 59.018 0.146 0.000 1.837 320 C CB 0.353 28.207 27.740 0.191 0.000 2.826 320 C HN 0.263 nan 8.230 nan 0.000 0.667 321 D N 2.439 122.848 120.400 0.015 0.000 2.455 321 D HA 0.141 4.781 4.640 0.000 0.000 0.234 321 D C 1.207 177.414 176.300 -0.155 0.000 1.224 321 D CA -0.072 53.894 54.000 -0.057 0.000 0.999 321 D CB 0.001 40.804 40.800 0.006 0.000 1.072 321 D HN 0.638 nan 8.370 nan 0.000 0.514 322 I N -0.868 119.457 120.570 -0.408 0.000 3.605 322 I HA 0.108 4.278 4.170 0.000 0.000 0.301 322 I C -0.165 175.618 176.117 -0.558 0.000 1.267 322 I CA 0.254 61.261 61.300 -0.489 0.000 1.236 322 I CB -0.308 37.293 38.000 -0.666 0.000 1.010 322 I HN 0.002 nan 8.210 nan 0.000 0.491 323 F N 0.232 120.125 119.950 -0.094 0.000 2.817 323 F HA 0.367 4.894 4.527 0.000 0.000 0.319 323 F C 1.564 177.348 175.800 -0.026 0.000 1.136 323 F CA -0.619 57.327 58.000 -0.089 0.000 1.177 323 F CB -0.079 38.827 39.000 -0.157 0.000 1.088 323 F HN 0.034 nan 8.300 nan 0.000 0.520 324 M N 0.437 120.106 119.600 0.114 0.000 2.117 324 M HA -0.173 4.307 4.480 0.000 0.000 0.262 324 M C 0.822 177.179 176.300 0.094 0.000 1.065 324 M CA 1.907 57.259 55.300 0.087 0.000 1.114 324 M CB -0.043 32.586 32.600 0.048 0.000 1.361 324 M HN -0.018 nan 8.290 nan 0.000 0.408 325 N N 0.839 119.605 118.700 0.110 0.000 2.362 325 N HA 0.211 4.951 4.740 0.000 0.000 0.204 325 N C -0.357 175.237 175.510 0.140 0.000 1.166 325 N CA 0.269 53.385 53.050 0.110 0.000 0.831 325 N CB -0.135 38.414 38.487 0.102 0.000 1.008 325 N HN 0.332 nan 8.380 nan 0.000 0.472 326 L N 0.231 121.543 121.223 0.149 0.000 2.439 326 L HA 0.289 4.629 4.340 0.000 0.000 0.259 326 L C 1.205 178.127 176.870 0.087 0.000 1.129 326 L CA -0.410 54.514 54.840 0.140 0.000 0.803 326 L CB 0.548 42.655 42.059 0.081 0.000 1.161 326 L HN 0.124 nan 8.230 nan 0.000 0.462 327 T N -2.384 112.212 114.554 0.071 0.000 2.754 327 T HA 0.095 4.446 4.350 0.000 0.000 0.286 327 T C 0.992 175.707 174.700 0.025 0.000 0.997 327 T CA -0.624 61.502 62.100 0.045 0.000 0.982 327 T CB 1.306 70.198 68.868 0.040 0.000 1.027 327 T HN 0.479 nan 8.240 nan 0.000 0.529 328 K N 0.142 120.552 120.400 0.017 0.000 2.097 328 K HA -0.106 4.214 4.320 0.000 0.000 0.205 328 K C 2.112 178.706 176.600 -0.009 0.000 1.050 328 K CA 1.336 57.626 56.287 0.005 0.000 0.938 328 K CB -0.328 32.175 32.500 0.004 0.000 0.718 328 K HN 0.635 nan 8.250 nan 0.000 0.442 329 K N 1.377 121.774 120.400 -0.005 0.000 2.097 329 K HA -0.111 4.209 4.320 0.000 0.000 0.205 329 K C 1.917 178.503 176.600 -0.022 0.000 1.050 329 K CA 1.505 57.783 56.287 -0.014 0.000 0.938 329 K CB -0.072 32.426 32.500 -0.004 0.000 0.718 329 K HN 0.166 nan 8.250 nan 0.000 0.442 330 Q N -0.236 119.555 119.800 -0.014 0.000 2.123 330 Q HA -0.019 4.321 4.340 0.000 0.000 0.199 330 Q C 2.179 178.114 176.000 -0.107 0.000 0.966 330 Q CA 1.281 57.062 55.803 -0.037 0.000 0.845 330 Q CB -0.019 28.720 28.738 0.003 0.000 0.907 330 Q HN 0.269 nan 8.270 nan 0.000 0.439 331 R N 0.733 121.175 120.500 -0.097 0.000 2.083 331 R HA -0.216 4.124 4.340 0.000 0.000 0.237 331 R C 2.471 178.699 176.300 -0.120 0.000 1.137 331 R CA 1.859 57.878 56.100 -0.134 0.000 0.951 331 R CB -0.362 29.907 30.300 -0.052 0.000 0.851 331 R HN 0.379 nan 8.270 nan 0.000 0.434 332 Q N 0.369 120.119 119.800 -0.083 0.000 2.084 332 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 332 Q C 1.490 177.442 176.000 -0.079 0.000 0.978 332 Q CA 2.052 57.806 55.803 -0.081 0.000 0.844 332 Q CB -0.210 28.488 28.738 -0.066 0.000 0.898 332 Q HN 0.172 nan 8.270 nan 0.000 0.426 333 T N 2.006 116.518 114.554 -0.070 0.000 2.746 333 T HA -0.120 4.230 4.350 0.000 0.000 0.267 333 T C 1.811 176.495 174.700 -0.027 0.000 1.039 333 T CA 1.291 63.364 62.100 -0.046 0.000 1.142 333 T CB -0.272 68.583 68.868 -0.023 0.000 0.866 333 T HN 0.373 nan 8.240 nan 0.000 0.444 334 L N 0.503 121.669 121.223 -0.094 0.000 2.141 334 L HA -0.011 4.330 4.340 0.000 0.000 0.209 334 L C 2.645 179.493 176.870 -0.037 0.000 1.094 334 L CA 1.420 56.176 54.840 -0.139 0.000 0.763 334 L CB -0.162 41.670 42.059 -0.380 0.000 0.908 334 L HN 0.088 nan 8.230 nan 0.000 0.437 335 R N 0.002 120.483 120.500 -0.031 0.000 2.073 335 R HA -0.192 4.148 4.340 0.000 0.000 0.229 335 R C 2.441 178.748 176.300 0.012 0.000 1.120 335 R CA 1.577 57.678 56.100 0.003 0.000 0.967 335 R CB -0.155 30.018 30.300 -0.211 0.000 0.862 335 R HN 0.301 nan 8.270 nan 0.000 0.436 336 K N 0.273 120.668 120.400 -0.007 0.000 2.032 336 K HA -0.171 4.149 4.320 0.000 0.000 0.209 336 K C 2.036 178.697 176.600 0.103 0.000 1.048 336 K CA 1.870 58.173 56.287 0.026 0.000 0.927 336 K CB -0.048 32.453 32.500 0.002 0.000 0.712 336 K HN 0.180 nan 8.250 nan 0.000 0.441 337 M N 0.369 120.047 119.600 0.129 0.000 2.099 337 M HA -0.155 4.325 4.480 0.000 0.000 0.262 337 M C 2.250 178.628 176.300 0.131 0.000 1.067 337 M CA 1.333 56.718 55.300 0.142 0.000 1.124 337 M CB -0.215 32.452 32.600 0.111 0.000 1.353 337 M HN 0.025 nan 8.290 nan 0.000 0.410 338 V N 0.902 120.924 119.914 0.179 0.000 2.295 338 V HA -0.270 3.850 4.120 0.000 0.000 0.246 338 V C 2.250 178.493 176.094 0.248 0.000 1.049 338 V CA 1.771 64.230 62.300 0.265 0.000 1.024 338 V CB -0.593 31.513 31.823 0.471 0.000 0.648 338 V HN 0.404 nan 8.190 nan 0.000 0.447 339 I N -0.017 120.689 120.570 0.226 0.000 2.163 339 I HA -0.270 3.900 4.170 0.000 0.000 0.243 339 I C 2.451 178.635 176.117 0.111 0.000 1.085 339 I CA 1.902 63.297 61.300 0.159 0.000 1.347 339 I CB -0.475 37.570 38.000 0.075 0.000 1.044 339 I HN 0.351 nan 8.210 nan 0.000 0.408 340 D N 0.773 121.232 120.400 0.100 0.000 2.087 340 D HA -0.197 4.443 4.640 0.000 0.000 0.192 340 D C 2.367 178.707 176.300 0.068 0.000 0.993 340 D CA 1.686 55.733 54.000 0.078 0.000 0.828 340 D CB -0.110 40.743 40.800 0.089 0.000 0.968 340 D HN 0.200 nan 8.370 nan 0.000 0.448 341 M N -0.072 119.573 119.600 0.075 0.000 2.073 341 M HA -0.176 4.304 4.480 0.000 0.000 0.258 341 M C 2.459 178.809 176.300 0.084 0.000 1.070 341 M CA 1.133 56.470 55.300 0.062 0.000 1.103 341 M CB -0.541 32.093 32.600 0.055 0.000 1.321 341 M HN -0.063 nan 8.290 nan 0.000 0.405 342 V N 0.862 120.847 119.914 0.119 0.000 2.343 342 V HA -0.231 3.889 4.120 0.000 0.000 0.247 342 V C 2.358 178.524 176.094 0.120 0.000 1.051 342 V CA 1.561 63.952 62.300 0.151 0.000 1.036 342 V CB -0.697 31.229 31.823 0.173 0.000 0.654 342 V HN 0.454 nan 8.190 nan 0.000 0.451 343 L N 0.238 121.508 121.223 0.078 0.000 2.191 343 L HA -0.121 4.220 4.340 0.000 0.000 0.212 343 L C 2.526 179.409 176.870 0.021 0.000 1.103 343 L CA 1.286 56.147 54.840 0.035 0.000 0.769 343 L CB -0.618 41.452 42.059 0.019 0.000 0.908 343 L HN 0.366 nan 8.230 nan 0.000 0.438 344 A N -0.438 122.394 122.820 0.019 0.000 2.168 344 A HA -0.129 4.191 4.320 0.000 0.000 0.215 344 A C 2.272 179.810 177.584 -0.077 0.000 1.152 344 A CA 1.484 53.497 52.037 -0.039 0.000 0.716 344 A CB -0.709 18.268 19.000 -0.039 0.000 0.794 344 A HN 0.496 nan 8.150 nan 0.000 0.465 345 T N -2.383 112.205 114.554 0.056 0.000 3.118 345 T HA -0.018 4.332 4.350 0.000 0.000 0.260 345 T C 0.480 175.264 174.700 0.140 0.000 1.139 345 T CA 0.459 62.657 62.100 0.164 0.000 1.085 345 T CB -0.463 68.610 68.868 0.343 0.000 0.934 345 T HN 0.280 nan 8.240 nan 0.000 0.518 346 D N 1.263 121.700 120.400 0.060 0.000 2.382 346 D HA 0.068 4.708 4.640 0.000 0.000 0.259 346 D C 1.157 177.487 176.300 0.050 0.000 1.224 346 D CA -0.299 53.732 54.000 0.051 0.000 0.894 346 D CB 0.681 41.487 40.800 0.010 0.000 1.127 346 D HN 0.027 nan 8.370 nan 0.000 0.487 347 M N 2.468 122.130 119.600 0.103 0.000 2.374 347 M HA -0.130 4.350 4.480 0.000 0.000 0.264 347 M C 1.985 178.362 176.300 0.129 0.000 1.067 347 M CA 0.631 56.015 55.300 0.140 0.000 1.103 347 M CB -1.024 31.666 32.600 0.150 0.000 1.402 347 M HN 0.509 nan 8.290 nan 0.000 0.444 348 S N 0.130 115.878 115.700 0.079 0.000 2.469 348 S HA -0.093 4.377 4.470 0.000 0.000 0.238 348 S C 1.580 176.214 174.600 0.056 0.000 0.998 348 S CA 0.779 59.017 58.200 0.063 0.000 0.957 348 S CB -0.256 62.965 63.200 0.036 0.000 0.764 348 S HN 0.518 nan 8.310 nan 0.000 0.514 349 K N -0.305 120.121 120.400 0.043 0.000 2.358 349 K HA 0.127 4.448 4.320 0.000 0.000 0.197 349 K C 1.558 178.161 176.600 0.005 0.000 1.025 349 K CA 0.421 56.713 56.287 0.008 0.000 1.104 349 K CB -0.125 32.359 32.500 -0.027 0.000 0.855 349 K HN 0.538 nan 8.250 nan 0.000 0.531 350 H N 1.889 120.937 119.070 -0.036 0.000 2.319 350 H HA -0.087 4.470 4.556 0.000 0.000 0.297 350 H C 1.914 177.277 175.328 0.058 0.000 1.097 350 H CA 1.857 57.914 56.048 0.015 0.000 1.285 350 H CB 0.157 30.013 29.762 0.157 0.000 1.368 350 H HN -0.054 nan 8.280 nan 0.000 0.495 351 M N 0.242 119.768 119.600 -0.124 0.000 2.175 351 M HA -0.113 4.367 4.480 0.000 0.000 0.264 351 M C 2.490 178.717 176.300 -0.122 0.000 1.063 351 M CA 1.666 56.863 55.300 -0.172 0.000 1.119 351 M CB -1.041 31.544 32.600 -0.024 0.000 1.377 351 M HN 0.546 nan 8.290 nan 0.000 0.415 352 S N -0.187 115.471 115.700 -0.069 0.000 2.453 352 S HA -0.047 4.423 4.470 0.000 0.000 0.231 352 S C 1.903 176.471 174.600 -0.053 0.000 1.005 352 S CA 0.542 58.714 58.200 -0.046 0.000 0.949 352 S CB -0.538 62.647 63.200 -0.024 0.000 0.774 352 S HN 0.299 nan 8.310 nan 0.000 0.510 353 L N 0.501 121.680 121.223 -0.075 0.000 2.131 353 L HA 0.302 4.642 4.340 0.000 0.000 0.206 353 L C 2.211 179.056 176.870 -0.040 0.000 1.087 353 L CA 0.902 55.712 54.840 -0.049 0.000 0.767 353 L CB -0.603 41.420 42.059 -0.059 0.000 0.917 353 L HN 0.346 nan 8.230 nan 0.000 0.441 354 L N -0.670 120.487 121.223 -0.111 0.000 2.093 354 L HA -0.035 4.305 4.340 0.000 0.000 0.208 354 L C 2.430 179.266 176.870 -0.057 0.000 1.085 354 L CA 1.919 56.699 54.840 -0.099 0.000 0.755 354 L CB -0.841 41.081 42.059 -0.227 0.000 0.904 354 L HN 0.194 nan 8.230 nan 0.000 0.435 355 A N -1.000 121.783 122.820 -0.062 0.000 1.898 355 A HA -0.190 4.131 4.320 0.000 0.000 0.216 355 A C 2.039 179.612 177.584 -0.019 0.000 1.181 355 A CA 1.794 53.810 52.037 -0.034 0.000 0.620 355 A CB -0.717 18.265 19.000 -0.032 0.000 0.819 355 A HN 0.489 nan 8.150 nan 0.000 0.442 356 D N -0.741 119.649 120.400 -0.017 0.000 2.224 356 D HA -0.062 4.578 4.640 0.000 0.000 0.205 356 D C 1.745 178.046 176.300 0.001 0.000 0.965 356 D CA 0.690 54.687 54.000 -0.005 0.000 0.852 356 D CB -0.083 40.716 40.800 -0.001 0.000 0.947 356 D HN 0.323 nan 8.370 nan 0.000 0.494 357 L N 1.032 122.259 121.223 0.006 0.000 2.156 357 L HA -0.060 4.280 4.340 0.000 0.000 0.208 357 L C 1.878 178.749 176.870 0.002 0.000 1.095 357 L CA 1.565 56.417 54.840 0.020 0.000 0.770 357 L CB -0.109 41.978 42.059 0.046 0.000 0.914 357 L HN -0.186 nan 8.230 nan 0.000 0.439 358 K N -1.568 118.828 120.400 -0.005 0.000 2.155 358 K HA -0.066 4.254 4.320 0.000 0.000 0.203 358 K C 1.849 178.440 176.600 -0.015 0.000 1.052 358 K CA 1.572 57.852 56.287 -0.012 0.000 0.948 358 K CB -0.172 32.322 32.500 -0.011 0.000 0.728 358 K HN 0.296 nan 8.250 nan 0.000 0.448 359 T N 1.243 115.790 114.554 -0.011 0.000 2.904 359 T HA -0.113 4.237 4.350 0.000 0.000 0.267 359 T C 1.715 176.405 174.700 -0.016 0.000 1.059 359 T CA 1.072 63.165 62.100 -0.012 0.000 1.137 359 T CB -0.055 68.808 68.868 -0.007 0.000 0.879 359 T HN 0.179 nan 8.240 nan 0.000 0.467 360 M N 0.762 120.353 119.600 -0.016 0.000 2.175 360 M HA -0.023 4.457 4.480 0.000 0.000 0.264 360 M C 2.009 178.285 176.300 -0.041 0.000 1.063 360 M CA 1.215 56.501 55.300 -0.024 0.000 1.119 360 M CB -0.194 32.396 32.600 -0.017 0.000 1.377 360 M HN 0.015 nan 8.290 nan 0.000 0.415 361 V N 0.376 120.264 119.914 -0.045 0.000 2.515 361 V HA -0.245 3.875 4.120 0.000 0.000 0.250 361 V C 2.004 178.069 176.094 -0.049 0.000 1.058 361 V CA 2.016 64.280 62.300 -0.060 0.000 1.064 361 V CB -0.805 30.984 31.823 -0.057 0.000 0.675 361 V HN 0.528 nan 8.190 nan 0.000 0.461 362 E N 0.276 120.455 120.200 -0.035 0.000 2.107 362 E HA -0.129 4.221 4.350 0.000 0.000 0.191 362 E C 1.798 178.381 176.600 -0.029 0.000 0.982 362 E CA 1.596 57.979 56.400 -0.029 0.000 0.809 362 E CB -0.106 29.582 29.700 -0.021 0.000 0.756 362 E HN 0.744 nan 8.360 nan 0.000 0.459 363 T N -0.942 113.594 114.554 -0.030 0.000 3.251 363 T HA 0.169 4.519 4.350 0.000 0.000 0.259 363 T C 0.266 174.943 174.700 -0.038 0.000 0.998 363 T CA -0.479 61.604 62.100 -0.029 0.000 0.905 363 T CB 0.106 68.961 68.868 -0.022 0.000 1.067 363 T HN -0.147 nan 8.240 nan 0.000 0.569 364 K N 2.226 122.597 120.400 -0.047 0.000 2.401 364 K HA 0.179 4.499 4.320 0.000 0.000 0.278 364 K C -0.598 175.968 176.600 -0.056 0.000 1.018 364 K CA 0.025 56.275 56.287 -0.061 0.000 0.981 364 K CB 0.416 32.871 32.500 -0.075 0.000 0.933 364 K HN 0.384 nan 8.250 nan 0.000 0.477 365 K N 3.581 123.945 120.400 -0.061 0.000 2.541 365 K HA 0.237 4.557 4.320 0.000 0.000 0.250 365 K C -0.405 176.156 176.600 -0.065 0.000 0.950 365 K CA -0.870 55.384 56.287 -0.055 0.000 0.805 365 K CB 1.842 34.315 32.500 -0.046 0.000 1.166 365 K HN 0.431 nan 8.250 nan 0.000 0.430 366 V N -0.822 119.054 119.914 -0.063 0.000 3.267 366 V HA 0.619 4.739 4.120 0.000 0.000 0.317 366 V C 0.196 176.256 176.094 -0.057 0.000 1.131 366 V CA -0.453 61.806 62.300 -0.068 0.000 1.031 366 V CB 1.562 33.342 31.823 -0.070 0.000 1.159 366 V HN 0.884 nan 8.190 nan 0.000 0.454 367 T N -1.919 112.601 114.554 -0.057 0.000 2.922 367 T HA 0.405 4.755 4.350 0.000 0.000 0.281 367 T C 1.005 175.680 174.700 -0.043 0.000 1.005 367 T CA 0.157 62.228 62.100 -0.048 0.000 0.982 367 T CB 1.108 69.946 68.868 -0.050 0.000 1.158 367 T HN 0.734 nan 8.240 nan 0.000 0.566 368 S N 0.859 116.538 115.700 -0.036 0.000 2.400 368 S HA -0.095 4.375 4.470 0.000 0.000 0.232 368 S C 1.995 176.575 174.600 -0.033 0.000 1.025 368 S CA 1.379 59.559 58.200 -0.032 0.000 0.993 368 S CB -0.611 62.574 63.200 -0.027 0.000 0.808 368 S HN 0.924 nan 8.310 nan 0.000 0.478 369 S N 0.610 116.288 115.700 -0.036 0.000 2.671 369 S HA 0.380 4.850 4.470 0.000 0.000 0.220 369 S C 1.127 175.702 174.600 -0.042 0.000 0.951 369 S CA 0.293 58.471 58.200 -0.036 0.000 0.932 369 S CB -0.328 62.851 63.200 -0.035 0.000 0.777 369 S HN 0.711 nan 8.310 nan 0.000 0.508 370 G N 0.276 109.048 108.800 -0.047 0.000 2.298 370 G HA2 -0.171 3.789 3.960 0.000 0.000 0.287 370 G HA3 -0.171 3.789 3.960 0.000 0.000 0.287 370 G C -0.269 174.590 174.900 -0.068 0.000 1.075 370 G CA 0.128 45.195 45.100 -0.055 0.000 0.960 370 G HN 0.766 nan 8.290 nan 0.000 0.502 371 V N 0.674 120.543 119.914 -0.074 0.000 2.789 371 V HA 0.579 4.699 4.120 0.000 0.000 0.311 371 V C 0.835 176.866 176.094 -0.105 0.000 1.073 371 V CA -1.100 61.144 62.300 -0.093 0.000 0.921 371 V CB 2.006 33.776 31.823 -0.088 0.000 1.009 371 V HN 0.413 nan 8.190 nan 0.000 0.426 372 L N 3.808 124.952 121.223 -0.132 0.000 2.483 372 L HA 0.228 4.568 4.340 0.000 0.000 0.276 372 L C -0.439 176.351 176.870 -0.134 0.000 1.213 372 L CA 0.049 54.806 54.840 -0.138 0.000 0.843 372 L CB 0.267 42.224 42.059 -0.170 0.000 1.107 372 L HN 0.397 nan 8.230 nan 0.000 0.487 373 L N 4.264 125.422 121.223 -0.109 0.000 2.298 373 L HA 0.458 4.798 4.340 0.000 0.000 0.284 373 L C -0.738 176.079 176.870 -0.088 0.000 1.013 373 L CA 0.137 54.922 54.840 -0.093 0.000 0.824 373 L CB 1.091 43.110 42.059 -0.068 0.000 1.221 373 L HN 0.371 nan 8.230 nan 0.000 0.418 374 L N 4.870 126.036 121.223 -0.095 0.000 2.366 374 L HA 0.349 4.689 4.340 0.000 0.000 0.266 374 L C 0.714 177.559 176.870 -0.041 0.000 1.010 374 L CA -0.725 54.071 54.840 -0.074 0.000 0.879 374 L CB 1.181 43.178 42.059 -0.103 0.000 1.228 374 L HN 0.537 nan 8.230 nan 0.000 0.439 375 D N 1.685 122.071 120.400 -0.023 0.000 2.797 375 D HA -0.260 4.380 4.640 0.000 0.000 0.222 375 D C 0.891 177.200 176.300 0.014 0.000 1.070 375 D CA 2.194 56.192 54.000 -0.004 0.000 0.926 375 D CB 0.145 40.948 40.800 0.005 0.000 1.136 375 D HN 0.637 nan 8.370 nan 0.000 0.487 376 N N -3.811 114.911 118.700 0.037 0.000 3.657 376 N HA 0.087 4.827 4.740 0.000 0.000 0.320 376 N C 0.409 175.985 175.510 0.109 0.000 1.445 376 N CA -0.431 52.665 53.050 0.076 0.000 0.625 376 N CB -0.713 37.827 38.487 0.088 0.000 3.293 376 N HN 0.054 nan 8.380 nan 0.000 0.536 377 Y N 1.004 121.325 120.300 0.035 0.000 2.133 377 Y HA -0.093 4.457 4.550 0.000 0.000 0.287 377 Y C 2.019 177.950 175.900 0.052 0.000 1.134 377 Y CA 2.899 61.028 58.100 0.048 0.000 1.133 377 Y CB -0.712 37.769 38.460 0.035 0.000 0.987 377 Y HN 0.469 nan 8.280 nan 0.000 0.502 378 T N 0.129 114.778 114.554 0.159 0.000 2.699 378 T HA -0.228 4.122 4.350 0.000 0.000 0.268 378 T C 1.269 175.953 174.700 -0.026 0.000 1.036 378 T CA 1.733 63.875 62.100 0.070 0.000 1.147 378 T CB -0.471 68.453 68.868 0.093 0.000 0.862 378 T HN 0.364 nan 8.240 nan 0.000 0.446 379 D N 0.780 121.174 120.400 -0.011 0.000 2.097 379 D HA -0.013 4.627 4.640 0.000 0.000 0.197 379 D C 2.455 178.751 176.300 -0.008 0.000 0.984 379 D CA 0.932 54.925 54.000 -0.012 0.000 0.826 379 D CB -0.247 40.547 40.800 -0.011 0.000 0.973 379 D HN 0.345 nan 8.370 nan 0.000 0.460 380 R N -0.081 120.407 120.500 -0.019 0.000 2.062 380 R HA -0.031 4.309 4.340 0.000 0.000 0.231 380 R C 2.338 178.670 176.300 0.053 0.000 1.136 380 R CA 0.582 56.753 56.100 0.118 0.000 0.948 380 R CB -0.471 29.923 30.300 0.157 0.000 0.845 380 R HN 0.134 nan 8.270 nan 0.000 0.430 381 I N 1.425 121.849 120.570 -0.242 0.000 2.454 381 I HA -0.261 3.910 4.170 0.000 0.000 0.254 381 I C 2.490 178.555 176.117 -0.087 0.000 1.156 381 I CA 1.354 62.503 61.300 -0.252 0.000 1.433 381 I CB -0.171 37.537 38.000 -0.485 0.000 1.082 381 I HN 0.196 nan 8.210 nan 0.000 0.432 382 Q N -0.367 119.407 119.800 -0.042 0.000 2.079 382 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 382 Q C 2.213 178.256 176.000 0.071 0.000 0.974 382 Q CA 2.001 57.813 55.803 0.014 0.000 0.840 382 Q CB 0.042 28.790 28.738 0.017 0.000 0.898 382 Q HN 0.411 nan 8.270 nan 0.000 0.430 383 V N 1.076 121.063 119.914 0.122 0.000 2.427 383 V HA -0.255 3.865 4.120 0.000 0.000 0.248 383 V C 2.277 178.505 176.094 0.224 0.000 1.051 383 V CA 1.336 63.779 62.300 0.238 0.000 1.048 383 V CB -0.445 31.560 31.823 0.304 0.000 0.666 383 V HN 0.385 nan 8.190 nan 0.000 0.456 384 L N -0.830 120.443 121.223 0.083 0.000 2.093 384 L HA -0.120 4.220 4.340 0.000 0.000 0.208 384 L C 2.818 179.668 176.870 -0.033 0.000 1.085 384 L CA 1.397 56.194 54.840 -0.071 0.000 0.755 384 L CB -0.558 41.366 42.059 -0.225 0.000 0.904 384 L HN 0.223 nan 8.230 nan 0.000 0.435 385 R N 0.117 120.615 120.500 -0.002 0.000 2.080 385 R HA -0.147 4.193 4.340 0.000 0.000 0.236 385 R C 2.009 178.326 176.300 0.028 0.000 1.137 385 R CA 1.526 57.632 56.100 0.011 0.000 0.943 385 R CB -0.414 29.895 30.300 0.015 0.000 0.846 385 R HN 0.468 nan 8.270 nan 0.000 0.431 386 N N 0.467 119.199 118.700 0.054 0.000 2.381 386 N HA -0.150 4.591 4.740 0.000 0.000 0.182 386 N C 1.741 177.144 175.510 -0.178 0.000 1.025 386 N CA 0.819 53.897 53.050 0.046 0.000 0.888 386 N CB 0.022 38.598 38.487 0.147 0.000 0.965 386 N HN 0.298 nan 8.380 nan 0.000 0.438 387 M N 0.502 119.987 119.600 -0.192 0.000 2.134 387 M HA -0.080 4.401 4.480 0.000 0.000 0.262 387 M C 1.827 177.930 176.300 -0.329 0.000 1.076 387 M CA 1.178 56.201 55.300 -0.461 0.000 1.143 387 M CB 0.075 32.571 32.600 -0.174 0.000 1.346 387 M HN -0.175 nan 8.290 nan 0.000 0.421 388 V N 0.118 119.939 119.914 -0.155 0.000 2.490 388 V HA -0.276 3.844 4.120 0.000 0.000 0.250 388 V C 2.397 178.444 176.094 -0.077 0.000 1.061 388 V CA 2.166 64.398 62.300 -0.114 0.000 1.064 388 V CB -1.243 30.545 31.823 -0.058 0.000 0.670 388 V HN 0.601 nan 8.190 nan 0.000 0.461 389 H N -0.478 118.500 119.070 -0.153 0.000 2.353 389 H HA -0.164 4.392 4.556 0.000 0.000 0.300 389 H C 2.257 177.476 175.328 -0.182 0.000 1.090 389 H CA 2.079 58.064 56.048 -0.105 0.000 1.327 389 H CB -0.656 29.071 29.762 -0.057 0.000 1.383 389 H HN 0.402 nan 8.280 nan 0.000 0.508 390 C N 0.426 119.426 119.300 -0.501 0.000 2.425 390 C HA 0.014 4.474 4.460 0.000 0.000 0.277 390 C C 3.109 177.939 174.990 -0.266 0.000 1.280 390 C CA 0.973 59.520 59.018 -0.784 0.000 1.744 390 C CB -1.346 25.469 27.740 -1.541 0.000 1.989 390 C HN 0.766 nan 8.230 nan 0.000 0.491 391 A N 0.223 122.937 122.820 -0.176 0.000 1.940 391 A HA -0.248 4.073 4.320 0.000 0.000 0.219 391 A C 1.850 179.394 177.584 -0.066 0.000 1.176 391 A CA 2.328 54.348 52.037 -0.027 0.000 0.631 391 A CB -0.662 18.273 19.000 -0.108 0.000 0.814 391 A HN 0.552 nan 8.150 nan 0.000 0.446 392 D N -0.344 120.004 120.400 -0.086 0.000 2.178 392 D HA -0.055 4.585 4.640 0.000 0.000 0.201 392 D C 1.189 177.559 176.300 0.117 0.000 0.980 392 D CA 0.846 54.869 54.000 0.039 0.000 0.842 392 D CB -0.093 40.799 40.800 0.152 0.000 0.948 392 D HN 0.405 nan 8.370 nan 0.000 0.472 393 L N 0.427 121.677 121.223 0.046 0.000 2.912 393 L HA 0.184 4.524 4.340 0.000 0.000 0.240 393 L C 1.396 178.427 176.870 0.267 0.000 1.262 393 L CA 0.028 54.936 54.840 0.113 0.000 1.058 393 L CB 0.077 42.096 42.059 -0.066 0.000 1.383 393 L HN 0.008 nan 8.230 nan 0.000 0.512 394 S N -2.897 112.935 115.700 0.219 0.000 2.548 394 S HA -0.024 4.446 4.470 0.000 0.000 0.215 394 S C 1.215 175.784 174.600 -0.052 0.000 0.976 394 S CA -0.049 58.279 58.200 0.214 0.000 0.908 394 S CB -0.218 63.104 63.200 0.205 0.000 0.781 394 S HN 0.498 nan 8.310 nan 0.000 0.519 395 N N 2.856 121.501 118.700 -0.090 0.000 2.061 395 N HA -0.056 4.684 4.740 0.000 0.000 0.193 395 N C -1.345 174.016 175.510 -0.248 0.000 1.030 395 N CA 1.533 54.516 53.050 -0.112 0.000 0.856 395 N CB -0.770 37.736 38.487 0.032 0.000 1.023 395 N HN 0.438 nan 8.380 nan 0.000 0.424 396 P HA -0.028 nan 4.420 nan 0.000 0.237 396 P C 0.837 177.770 177.300 -0.612 0.000 1.178 396 P CA 1.098 63.440 63.100 -1.263 0.000 0.766 396 P CB -0.016 31.220 31.700 -0.773 0.000 0.876 397 T N -5.206 109.139 114.554 -0.347 0.000 3.065 397 T HA 0.131 4.481 4.350 0.000 0.000 0.252 397 T C 0.965 175.710 174.700 0.076 0.000 1.099 397 T CA 0.042 62.024 62.100 -0.197 0.000 1.063 397 T CB -0.170 68.491 68.868 -0.346 0.000 0.948 397 T HN -0.128 nan 8.240 nan 0.000 0.506 398 K N 2.917 123.330 120.400 0.021 0.000 2.118 398 K HA 0.377 4.697 4.320 0.000 0.000 0.240 398 K C 0.773 177.426 176.600 0.088 0.000 1.035 398 K CA -0.188 56.131 56.287 0.054 0.000 0.899 398 K CB 0.474 33.001 32.500 0.045 0.000 1.085 398 K HN 0.462 nan 8.250 nan 0.000 0.498 399 S N 0.113 115.863 115.700 0.083 0.000 2.568 399 S HA -0.034 4.436 4.470 0.000 0.000 0.282 399 S C 1.350 175.979 174.600 0.048 0.000 1.338 399 S CA -0.496 57.735 58.200 0.050 0.000 1.045 399 S CB 0.332 63.545 63.200 0.022 0.000 0.873 399 S HN 0.519 nan 8.310 nan 0.000 0.516 400 L N 2.296 123.507 121.223 -0.019 0.000 2.137 400 L HA -0.167 4.173 4.340 0.000 0.000 0.213 400 L C 2.583 179.340 176.870 -0.189 0.000 1.085 400 L CA 2.597 57.365 54.840 -0.119 0.000 0.760 400 L CB -1.055 40.791 42.059 -0.355 0.000 0.893 400 L HN 1.027 nan 8.230 nan 0.000 0.434 401 E N -1.129 118.969 120.200 -0.170 0.000 2.150 401 E HA -0.201 4.149 4.350 0.000 0.000 0.193 401 E C 1.999 178.462 176.600 -0.228 0.000 0.985 401 E CA 1.495 57.767 56.400 -0.213 0.000 0.814 401 E CB -0.506 29.084 29.700 -0.183 0.000 0.752 401 E HN 0.582 nan 8.360 nan 0.000 0.466 402 L N -0.395 120.759 121.223 -0.116 0.000 2.068 402 L HA -0.054 4.286 4.340 0.000 0.000 0.204 402 L C 2.641 179.550 176.870 0.065 0.000 1.076 402 L CA 0.971 55.735 54.840 -0.126 0.000 0.753 402 L CB -0.781 41.358 42.059 0.133 0.000 0.910 402 L HN 0.158 nan 8.230 nan 0.000 0.439 403 Y N 1.712 122.098 120.300 0.142 0.000 2.241 403 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 403 Y C 2.592 178.623 175.900 0.218 0.000 1.166 403 Y CA 1.348 59.625 58.100 0.296 0.000 1.203 403 Y CB -0.397 38.189 38.460 0.210 0.000 0.977 403 Y HN 0.035 nan 8.280 nan 0.000 0.529 404 R N -0.528 119.922 120.500 -0.085 0.000 2.153 404 R HA -0.097 4.244 4.340 0.000 0.000 0.218 404 R C 2.230 178.447 176.300 -0.138 0.000 1.072 404 R CA 1.307 57.298 56.100 -0.181 0.000 0.990 404 R CB -0.118 29.993 30.300 -0.315 0.000 0.889 404 R HN 0.479 nan 8.270 nan 0.000 0.452 405 Q N -0.976 118.670 119.800 -0.257 0.000 2.123 405 Q HA -0.134 4.206 4.340 0.000 0.000 0.199 405 Q C 1.551 177.476 176.000 -0.124 0.000 0.966 405 Q CA 1.252 56.828 55.803 -0.379 0.000 0.845 405 Q CB 0.009 28.172 28.738 -0.958 0.000 0.907 405 Q HN 0.427 nan 8.270 nan 0.000 0.439 406 W N 0.368 121.738 121.300 0.116 0.000 2.379 406 W HA -0.144 4.517 4.660 0.001 0.000 0.307 406 W C 2.361 178.960 176.519 0.134 0.000 1.200 406 W CA 0.972 58.475 57.345 0.264 0.000 1.297 406 W CB -0.204 29.484 29.460 0.379 0.000 1.140 406 W HN 0.046 nan 8.180 nan 0.000 0.507 407 T N -0.034 114.674 114.554 0.257 0.000 2.833 407 T HA -0.184 4.166 4.350 0.000 0.000 0.269 407 T C 1.027 175.704 174.700 -0.039 0.000 1.054 407 T CA 1.688 63.802 62.100 0.023 0.000 1.135 407 T CB -0.383 68.424 68.868 -0.102 0.000 0.869 407 T HN 0.071 nan 8.240 nan 0.000 0.466 408 D N 0.623 121.023 120.400 -0.001 0.000 2.149 408 D HA 0.035 4.676 4.640 0.000 0.000 0.201 408 D C 2.387 178.664 176.300 -0.038 0.000 0.972 408 D CA 0.698 54.683 54.000 -0.025 0.000 0.835 408 D CB -0.119 40.666 40.800 -0.025 0.000 0.966 408 D HN 0.296 nan 8.370 nan 0.000 0.476 409 R N 0.165 120.685 120.500 0.033 0.000 2.070 409 R HA -0.107 4.233 4.340 0.000 0.000 0.232 409 R C 2.338 178.610 176.300 -0.047 0.000 1.138 409 R CA 0.743 56.888 56.100 0.075 0.000 0.936 409 R CB -0.483 29.974 30.300 0.261 0.000 0.839 409 R HN 0.095 nan 8.270 nan 0.000 0.429 410 I N 0.573 121.050 120.570 -0.155 0.000 2.194 410 I HA -0.285 3.885 4.170 0.000 0.000 0.246 410 I C 2.014 177.593 176.117 -0.898 0.000 1.093 410 I CA 1.635 62.477 61.300 -0.762 0.000 1.355 410 I CB -0.080 37.205 38.000 -1.192 0.000 1.046 410 I HN 0.142 nan 8.210 nan 0.000 0.413 411 M N 0.106 119.338 119.600 -0.614 0.000 2.229 411 M HA -0.163 4.317 4.480 0.000 0.000 0.264 411 M C 2.153 178.108 176.300 -0.575 0.000 1.063 411 M CA 1.484 56.393 55.300 -0.651 0.000 1.114 411 M CB -0.769 31.559 32.600 -0.454 0.000 1.387 411 M HN 0.376 nan 8.290 nan 0.000 0.420 412 E N -0.502 119.534 120.200 -0.273 0.000 2.072 412 E HA -0.249 4.102 4.350 0.000 0.000 0.191 412 E C 1.938 178.495 176.600 -0.071 0.000 0.985 412 E CA 1.319 57.667 56.400 -0.087 0.000 0.801 412 E CB -0.051 29.639 29.700 -0.017 0.000 0.750 412 E HN 0.622 nan 8.360 nan 0.000 0.452 413 E N -0.659 119.457 120.200 -0.140 0.000 2.077 413 E HA -0.185 4.165 4.350 0.000 0.000 0.193 413 E C 1.789 178.413 176.600 0.040 0.000 0.989 413 E CA 0.993 57.356 56.400 -0.062 0.000 0.800 413 E CB -0.045 29.600 29.700 -0.091 0.000 0.746 413 E HN 0.230 nan 8.360 nan 0.000 0.452 414 F N -0.064 119.760 119.950 -0.210 0.000 2.113 414 F HA -0.112 4.415 4.527 0.000 0.000 0.297 414 F C 2.033 177.785 175.800 -0.079 0.000 1.103 414 F CA 0.747 58.618 58.000 -0.214 0.000 1.248 414 F CB -0.943 37.837 39.000 -0.366 0.000 0.999 414 F HN 0.097 nan 8.300 nan 0.000 0.475 415 F N 0.073 120.104 119.950 0.136 0.000 2.365 415 F HA -0.120 4.407 4.527 0.000 0.000 0.300 415 F C 2.428 178.238 175.800 0.018 0.000 1.090 415 F CA 0.474 58.498 58.000 0.041 0.000 1.408 415 F CB -1.223 37.776 39.000 -0.001 0.000 1.060 415 F HN 0.040 nan 8.300 nan 0.000 0.534 416 Q N 0.503 120.409 119.800 0.177 0.000 2.046 416 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 416 Q C 2.342 178.376 176.000 0.056 0.000 0.975 416 Q CA 1.665 57.524 55.803 0.094 0.000 0.836 416 Q CB -0.493 28.280 28.738 0.057 0.000 0.896 416 Q HN 0.573 nan 8.270 nan 0.000 0.428 417 Q N -0.804 119.015 119.800 0.032 0.000 2.084 417 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 417 Q C 1.871 177.905 176.000 0.057 0.000 0.978 417 Q CA 1.744 57.510 55.803 -0.062 0.000 0.844 417 Q CB -0.442 28.231 28.738 -0.108 0.000 0.898 417 Q HN 0.403 nan 8.270 nan 0.000 0.426 418 G N 0.462 109.330 108.800 0.113 0.000 2.450 418 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 418 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 418 G C 0.889 175.855 174.900 0.110 0.000 1.130 418 G CA 1.052 46.230 45.100 0.129 0.000 0.760 418 G HN 0.411 nan 8.290 nan 0.000 0.557 419 D N 0.243 120.699 120.400 0.095 0.000 2.183 419 D HA -0.000 4.640 4.640 0.000 0.000 0.203 419 D C 2.357 178.718 176.300 0.100 0.000 0.969 419 D CA 0.682 54.729 54.000 0.079 0.000 0.842 419 D CB -0.088 40.748 40.800 0.059 0.000 0.957 419 D HN 0.272 nan 8.370 nan 0.000 0.484 420 K N 0.586 121.057 120.400 0.119 0.000 2.062 420 K HA -0.061 4.259 4.320 0.000 0.000 0.205 420 K C 1.911 178.662 176.600 0.252 0.000 1.051 420 K CA 0.770 57.163 56.287 0.177 0.000 0.941 420 K CB 0.116 32.716 32.500 0.166 0.000 0.719 420 K HN 0.186 nan 8.250 nan 0.000 0.440 421 E N 0.122 120.494 120.200 0.287 0.000 2.153 421 E HA -0.211 4.139 4.350 0.000 0.000 0.194 421 E C 2.076 178.749 176.600 0.123 0.000 0.988 421 E CA 0.811 57.353 56.400 0.236 0.000 0.811 421 E CB -0.000 29.834 29.700 0.223 0.000 0.746 421 E HN 0.199 nan 8.360 nan 0.000 0.466 422 R N 1.184 121.752 120.500 0.113 0.000 2.075 422 R HA -0.120 4.220 4.340 0.000 0.000 0.226 422 R C 1.980 178.322 176.300 0.070 0.000 1.114 422 R CA 1.174 57.324 56.100 0.083 0.000 0.972 422 R CB 0.133 30.486 30.300 0.089 0.000 0.869 422 R HN 0.019 nan 8.270 nan 0.000 0.437 423 E N -0.009 120.239 120.200 0.079 0.000 2.051 423 E HA -0.147 4.203 4.350 0.000 0.000 0.192 423 E C 1.893 178.524 176.600 0.051 0.000 0.991 423 E CA 1.401 57.840 56.400 0.064 0.000 0.799 423 E CB 0.164 29.907 29.700 0.071 0.000 0.748 423 E HN 0.236 nan 8.360 nan 0.000 0.449 424 R N -1.232 119.302 120.500 0.056 0.000 2.280 424 R HA 0.077 4.417 4.340 0.000 0.000 0.207 424 R C 1.265 177.569 176.300 0.007 0.000 1.043 424 R CA 0.658 56.772 56.100 0.024 0.000 1.006 424 R CB 0.264 30.566 30.300 0.004 0.000 0.885 424 R HN 0.303 nan 8.270 nan 0.000 0.467 425 G N 0.263 109.075 108.800 0.019 0.000 2.176 425 G HA2 -0.312 3.648 3.960 0.000 0.000 0.253 425 G HA3 -0.312 3.648 3.960 0.000 0.000 0.253 425 G C 0.241 175.142 174.900 0.003 0.000 0.979 425 G CA 0.099 45.206 45.100 0.011 0.000 0.641 425 G HN 0.137 nan 8.290 nan 0.000 0.530 426 M N 0.556 120.155 119.600 -0.002 0.000 2.043 426 M HA 0.375 4.855 4.480 0.000 0.000 0.272 426 M C 0.627 176.933 176.300 0.010 0.000 1.279 426 M CA 0.165 55.457 55.300 -0.014 0.000 1.109 426 M CB 0.181 32.755 32.600 -0.043 0.000 1.377 426 M HN 0.043 nan 8.290 nan 0.000 0.469 427 E N 1.608 121.812 120.200 0.006 0.000 2.259 427 E HA 0.254 4.604 4.350 0.000 0.000 0.281 427 E C -0.640 175.979 176.600 0.032 0.000 1.027 427 E CA -0.353 56.057 56.400 0.017 0.000 0.838 427 E CB 0.597 30.302 29.700 0.008 0.000 1.066 427 E HN 0.337 nan 8.360 nan 0.000 0.401 428 I N 1.737 122.333 120.570 0.042 0.000 2.634 428 I HA -0.011 4.159 4.170 0.000 0.000 0.284 428 I C 0.622 176.762 176.117 0.038 0.000 1.124 428 I CA -0.271 61.062 61.300 0.055 0.000 1.417 428 I CB 0.108 38.146 38.000 0.064 0.000 1.396 428 I HN 0.228 nan 8.210 nan 0.000 0.571 429 S N 7.529 123.248 115.700 0.031 0.000 2.439 429 S HA 0.223 4.693 4.470 0.000 0.000 0.282 429 S C -1.625 172.980 174.600 0.008 0.000 1.170 429 S CA -1.075 57.125 58.200 -0.001 0.000 1.054 429 S CB 0.733 63.906 63.200 -0.045 0.000 0.956 429 S HN 0.444 nan 8.310 nan 0.000 0.490 430 P HA -0.172 nan 4.420 nan 0.000 0.219 430 P C 1.223 178.555 177.300 0.053 0.000 1.145 430 P CA 1.182 64.303 63.100 0.036 0.000 0.813 430 P CB 0.075 31.792 31.700 0.028 0.000 0.771 431 M N -1.980 117.626 119.600 0.010 0.000 2.388 431 M HA -0.056 4.424 4.480 0.000 0.000 0.265 431 M C 0.703 177.045 176.300 0.070 0.000 1.088 431 M CA 1.221 56.527 55.300 0.010 0.000 1.134 431 M CB -0.154 32.381 32.600 -0.108 0.000 1.384 431 M HN -0.037 nan 8.290 nan 0.000 0.447 432 C N 1.014 120.338 119.300 0.039 0.000 2.559 432 C HA 0.159 4.619 4.460 0.000 0.000 0.300 432 C C 0.576 175.789 174.990 0.371 0.000 1.288 432 C CA -0.649 58.471 59.018 0.170 0.000 1.699 432 C CB -1.710 26.039 27.740 0.015 0.000 1.819 432 C HN 0.300 nan 8.230 nan 0.000 0.600 433 D N 1.717 122.288 120.400 0.286 0.000 2.411 433 D HA 0.057 4.697 4.640 0.000 0.000 0.225 433 D C 1.378 177.540 176.300 -0.229 0.000 1.156 433 D CA -0.019 54.032 54.000 0.085 0.000 0.874 433 D CB 0.636 41.474 40.800 0.063 0.000 1.034 433 D HN 0.489 nan 8.370 nan 0.000 0.502 434 K N 3.519 123.549 120.400 -0.617 0.000 2.360 434 K HA -0.178 4.142 4.320 0.000 0.000 0.201 434 K C 0.572 176.698 176.600 -0.789 0.000 1.046 434 K CA 1.156 56.645 56.287 -1.329 0.000 0.940 434 K CB 0.002 31.885 32.500 -1.027 0.000 0.748 434 K HN 0.418 nan 8.250 nan 0.000 0.465 435 H N 0.287 119.194 119.070 -0.272 0.000 2.497 435 H HA 0.061 4.617 4.556 0.000 0.000 0.282 435 H C 1.422 176.686 175.328 -0.106 0.000 1.003 435 H CA 1.691 57.645 56.048 -0.156 0.000 1.307 435 H CB 0.643 30.351 29.762 -0.091 0.000 1.437 435 H HN 0.510 nan 8.280 nan 0.000 0.544 436 T N -1.960 112.601 114.554 0.011 0.000 2.987 436 T HA 0.394 4.744 4.350 0.000 0.000 0.248 436 T C 1.220 175.939 174.700 0.032 0.000 0.997 436 T CA 0.217 62.333 62.100 0.028 0.000 1.013 436 T CB 0.061 68.956 68.868 0.044 0.000 1.077 436 T HN 0.261 nan 8.240 nan 0.000 0.483 437 A N 2.133 124.978 122.820 0.042 0.000 2.477 437 A HA 0.576 4.896 4.320 0.000 0.000 0.246 437 A C 0.509 178.184 177.584 0.152 0.000 1.078 437 A CA -0.289 51.829 52.037 0.135 0.000 0.770 437 A CB 0.090 19.267 19.000 0.294 0.000 1.011 437 A HN 0.385 nan 8.150 nan 0.000 0.494 438 S N 2.354 118.140 115.700 0.144 0.000 2.438 438 S HA 0.318 4.788 4.470 0.000 0.000 0.293 438 S C 0.970 175.667 174.600 0.161 0.000 1.141 438 S CA -0.613 57.668 58.200 0.135 0.000 1.080 438 S CB 0.801 64.059 63.200 0.097 0.000 0.978 438 S HN 0.643 nan 8.310 nan 0.000 0.479 439 V N 5.025 125.049 119.914 0.184 0.000 2.490 439 V HA -0.072 4.048 4.120 0.000 0.000 0.250 439 V C 2.253 178.403 176.094 0.094 0.000 1.061 439 V CA 1.848 64.232 62.300 0.140 0.000 1.064 439 V CB -0.869 31.049 31.823 0.157 0.000 0.670 439 V HN 0.744 nan 8.190 nan 0.000 0.461 440 E N 0.495 120.782 120.200 0.145 0.000 2.006 440 E HA -0.144 4.206 4.350 0.000 0.000 0.192 440 E C 2.247 178.917 176.600 0.116 0.000 0.993 440 E CA 1.115 57.628 56.400 0.188 0.000 0.808 440 E CB -0.375 29.427 29.700 0.170 0.000 0.764 440 E HN 0.427 nan 8.360 nan 0.000 0.449 441 K N 0.309 120.770 120.400 0.101 0.000 2.281 441 K HA -0.070 4.250 4.320 0.000 0.000 0.203 441 K C 2.229 178.887 176.600 0.096 0.000 1.046 441 K CA 1.000 57.344 56.287 0.095 0.000 0.938 441 K CB -0.120 32.434 32.500 0.089 0.000 0.737 441 K HN -0.027 nan 8.250 nan 0.000 0.458 442 S N 0.649 116.396 115.700 0.079 0.000 2.387 442 S HA -0.092 4.378 4.470 0.000 0.000 0.226 442 S C 1.781 176.429 174.600 0.080 0.000 1.026 442 S CA 0.956 59.201 58.200 0.075 0.000 0.972 442 S CB 0.047 63.277 63.200 0.049 0.000 0.814 442 S HN 0.268 nan 8.310 nan 0.000 0.477 443 Q N 0.685 120.476 119.800 -0.015 0.000 2.123 443 Q HA 0.060 4.400 4.340 0.000 0.000 0.199 443 Q C 2.376 178.442 176.000 0.111 0.000 0.966 443 Q CA 0.762 56.559 55.803 -0.009 0.000 0.845 443 Q CB -0.890 27.532 28.738 -0.527 0.000 0.907 443 Q HN 0.407 nan 8.270 nan 0.000 0.439 444 V N 0.622 120.593 119.914 0.095 0.000 2.332 444 V HA -0.218 3.902 4.120 0.000 0.000 0.248 444 V C 2.257 178.396 176.094 0.075 0.000 1.055 444 V CA 2.067 64.426 62.300 0.098 0.000 1.038 444 V CB -1.166 30.710 31.823 0.089 0.000 0.651 444 V HN 0.443 nan 8.190 nan 0.000 0.450 445 G N -1.264 107.623 108.800 0.146 0.000 2.403 445 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 445 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 445 G C 1.500 176.597 174.900 0.328 0.000 1.154 445 G CA 0.711 45.956 45.100 0.241 0.000 0.784 445 G HN 0.441 nan 8.290 nan 0.000 0.538 446 F N 1.639 121.660 119.950 0.118 0.000 2.084 446 F HA 0.067 4.594 4.527 0.000 0.000 0.296 446 F C 2.423 178.290 175.800 0.111 0.000 1.111 446 F CA 0.766 58.836 58.000 0.117 0.000 1.224 446 F CB -0.428 38.623 39.000 0.084 0.000 0.991 446 F HN 0.100 nan 8.300 nan 0.000 0.471 447 I N -0.093 120.473 120.570 -0.007 0.000 2.353 447 I HA -0.235 3.936 4.170 0.000 0.000 0.248 447 I C 1.976 178.071 176.117 -0.037 0.000 1.119 447 I CA 1.308 62.538 61.300 -0.116 0.000 1.417 447 I CB -0.549 37.430 38.000 -0.035 0.000 1.078 447 I HN 0.011 nan 8.210 nan 0.000 0.421 448 D N 0.151 120.501 120.400 -0.082 0.000 2.117 448 D HA -0.157 4.483 4.640 0.000 0.000 0.198 448 D C 1.895 178.093 176.300 -0.169 0.000 0.982 448 D CA 1.679 55.557 54.000 -0.204 0.000 0.828 448 D CB -0.093 40.430 40.800 -0.461 0.000 0.967 448 D HN 0.430 nan 8.370 nan 0.000 0.464 449 Y N -0.911 119.463 120.300 0.123 0.000 2.478 449 Y HA 0.172 4.722 4.550 0.000 0.000 0.261 449 Y C 1.813 177.805 175.900 0.153 0.000 1.127 449 Y CA -0.228 57.954 58.100 0.137 0.000 1.288 449 Y CB 0.888 39.431 38.460 0.139 0.000 1.084 449 Y HN -0.079 nan 8.280 nan 0.000 0.530 450 I N -2.278 118.418 120.570 0.209 0.000 3.669 450 I HA -0.028 4.142 4.170 0.000 0.000 0.255 450 I C 1.822 177.934 176.117 -0.009 0.000 1.144 450 I CA 0.498 61.866 61.300 0.113 0.000 1.447 450 I CB -0.707 37.300 38.000 0.013 0.000 1.622 450 I HN -0.151 nan 8.210 nan 0.000 0.435 451 V N 1.122 120.898 119.914 -0.230 0.000 2.453 451 V HA -0.237 3.883 4.120 0.000 0.000 0.247 451 V C 2.501 178.676 176.094 0.134 0.000 1.048 451 V CA 2.036 64.257 62.300 -0.132 0.000 1.049 451 V CB -1.031 30.574 31.823 -0.363 0.000 0.672 451 V HN 0.446 nan 8.190 nan 0.000 0.457 452 H N 1.275 120.352 119.070 0.011 0.000 2.299 452 H HA -0.039 4.517 4.556 0.000 0.000 0.302 452 H C -0.146 175.248 175.328 0.109 0.000 1.078 452 H CA 1.901 57.987 56.048 0.064 0.000 1.323 452 H CB -1.270 28.501 29.762 0.014 0.000 1.381 452 H HN 0.284 nan 8.280 nan 0.000 0.498 453 P HA -0.170 nan 4.420 nan 0.000 0.216 453 P C 1.696 179.004 177.300 0.013 0.000 1.150 453 P CA 1.252 64.344 63.100 -0.012 0.000 0.843 453 P CB -0.079 31.680 31.700 0.097 0.000 0.787 454 L N -1.743 119.526 121.223 0.077 0.000 2.007 454 L HA -0.010 4.330 4.340 0.000 0.000 0.205 454 L C 2.104 178.975 176.870 0.002 0.000 1.073 454 L CA 1.737 56.596 54.840 0.033 0.000 0.744 454 L CB -1.555 40.509 42.059 0.008 0.000 0.898 454 L HN -0.073 nan 8.230 nan 0.000 0.435 455 W N 0.459 121.759 121.300 -0.000 0.000 2.425 455 W HA -0.105 4.555 4.660 0.000 0.000 0.277 455 W C 2.614 179.161 176.519 0.047 0.000 1.231 455 W CA 1.320 58.689 57.345 0.039 0.000 1.248 455 W CB -0.022 29.433 29.460 -0.008 0.000 1.117 455 W HN 0.374 nan 8.180 nan 0.000 0.568 456 E N -0.398 119.876 120.200 0.124 0.000 2.106 456 E HA -0.169 4.181 4.350 0.000 0.000 0.192 456 E C 1.707 178.322 176.600 0.025 0.000 0.984 456 E CA 1.745 58.135 56.400 -0.017 0.000 0.806 456 E CB -0.085 29.435 29.700 -0.300 0.000 0.750 456 E HN 0.097 nan 8.360 nan 0.000 0.458 457 T N 0.713 115.288 114.554 0.036 0.000 2.857 457 T HA -0.139 4.211 4.350 0.000 0.000 0.266 457 T C 1.233 175.970 174.700 0.061 0.000 1.048 457 T CA 0.931 63.049 62.100 0.030 0.000 1.139 457 T CB -0.390 68.494 68.868 0.026 0.000 0.874 457 T HN 0.431 nan 8.240 nan 0.000 0.455 458 W N 2.174 123.430 121.300 -0.073 0.000 2.388 458 W HA -0.034 4.626 4.660 0.000 0.000 0.294 458 W C 2.349 178.860 176.519 -0.012 0.000 1.212 458 W CA 1.010 58.302 57.345 -0.088 0.000 1.271 458 W CB -0.397 28.924 29.460 -0.232 0.000 1.126 458 W HN 0.293 nan 8.180 nan 0.000 0.535 459 A N 0.659 123.564 122.820 0.142 0.000 1.902 459 A HA -0.244 4.076 4.320 0.000 0.000 0.217 459 A C 1.782 179.312 177.584 -0.090 0.000 1.181 459 A CA 1.987 54.052 52.037 0.046 0.000 0.623 459 A CB -1.097 17.968 19.000 0.109 0.000 0.818 459 A HN 0.250 nan 8.150 nan 0.000 0.443 460 D N -0.594 119.758 120.400 -0.080 0.000 2.144 460 D HA -0.117 4.524 4.640 0.000 0.000 0.200 460 D C 1.837 178.037 176.300 -0.167 0.000 0.978 460 D CA 1.287 55.228 54.000 -0.098 0.000 0.833 460 D CB -0.119 40.641 40.800 -0.067 0.000 0.961 460 D HN 0.364 nan 8.370 nan 0.000 0.470 461 L N 0.863 121.930 121.223 -0.259 0.000 2.093 461 L HA -0.125 4.215 4.340 0.000 0.000 0.208 461 L C 1.936 178.569 176.870 -0.396 0.000 1.085 461 L CA 1.383 56.014 54.840 -0.348 0.000 0.755 461 L CB -0.083 41.677 42.059 -0.498 0.000 0.904 461 L HN -0.010 nan 8.230 nan 0.000 0.435 462 V N -3.003 116.632 119.914 -0.465 0.000 3.276 462 V HA 0.231 4.351 4.120 0.000 0.000 0.319 462 V C 0.839 176.812 176.094 -0.202 0.000 1.427 462 V CA -0.331 61.751 62.300 -0.362 0.000 1.102 462 V CB -1.179 30.366 31.823 -0.464 0.000 1.020 462 V HN 0.488 nan 8.190 nan 0.000 0.456 463 Q N 3.122 122.823 119.800 -0.165 0.000 2.431 463 Q HA -0.005 4.335 4.340 0.000 0.000 0.349 463 Q C -1.530 174.421 176.000 -0.081 0.000 1.119 463 Q CA 0.479 56.223 55.803 -0.099 0.000 1.065 463 Q CB 0.890 29.578 28.738 -0.082 0.000 1.149 463 Q HN 0.486 nan 8.270 nan 0.000 0.403 464 P HA 0.145 nan 4.420 nan 0.000 0.262 464 P C -0.741 176.534 177.300 -0.041 0.000 1.651 464 P CA -0.155 62.918 63.100 -0.045 0.000 1.119 464 P CB 0.570 32.250 31.700 -0.034 0.000 1.552 465 D N 1.265 121.636 120.400 -0.048 0.000 2.144 465 D HA -0.096 4.544 4.640 0.000 0.000 0.199 465 D C 1.653 177.932 176.300 -0.035 0.000 0.984 465 D CA 1.253 55.231 54.000 -0.037 0.000 0.834 465 D CB -0.409 40.374 40.800 -0.029 0.000 0.955 465 D HN 0.229 nan 8.370 nan 0.000 0.465 466 A N 0.402 123.218 122.820 -0.007 0.000 2.278 466 A HA 0.003 4.323 4.320 0.000 0.000 0.212 466 A C 1.878 179.448 177.584 -0.024 0.000 1.213 466 A CA 0.127 52.175 52.037 0.018 0.000 0.840 466 A CB 0.011 19.151 19.000 0.233 0.000 0.866 466 A HN -0.060 nan 8.150 nan 0.000 0.489 467 Q N 0.851 120.633 119.800 -0.031 0.000 2.084 467 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 467 Q C 1.386 177.356 176.000 -0.050 0.000 0.978 467 Q CA 2.116 57.903 55.803 -0.026 0.000 0.844 467 Q CB -0.336 28.390 28.738 -0.020 0.000 0.898 467 Q HN 0.575 nan 8.270 nan 0.000 0.426 468 D N -0.538 119.817 120.400 -0.076 0.000 2.104 468 D HA -0.149 4.491 4.640 0.000 0.000 0.194 468 D C 1.808 178.029 176.300 -0.132 0.000 0.994 468 D CA 1.220 55.167 54.000 -0.087 0.000 0.830 468 D CB -0.184 40.561 40.800 -0.093 0.000 0.959 468 D HN 0.342 nan 8.370 nan 0.000 0.452 469 I N -0.141 120.282 120.570 -0.245 0.000 2.226 469 I HA -0.256 3.914 4.170 0.000 0.000 0.245 469 I C 2.271 178.248 176.117 -0.233 0.000 1.100 469 I CA 0.435 61.518 61.300 -0.362 0.000 1.374 469 I CB -0.050 37.528 38.000 -0.703 0.000 1.057 469 I HN 0.039 nan 8.210 nan 0.000 0.413 470 L N 0.449 121.595 121.223 -0.128 0.000 2.131 470 L HA -0.253 4.087 4.340 0.000 0.000 0.210 470 L C 1.896 178.758 176.870 -0.014 0.000 1.092 470 L CA 1.850 56.676 54.840 -0.024 0.000 0.759 470 L CB -0.646 41.441 42.059 0.048 0.000 0.903 470 L HN 0.219 nan 8.230 nan 0.000 0.435 471 D N -1.621 118.762 120.400 -0.028 0.000 2.117 471 D HA -0.133 4.507 4.640 0.000 0.000 0.198 471 D C 2.085 178.376 176.300 -0.014 0.000 0.982 471 D CA 1.650 55.643 54.000 -0.013 0.000 0.828 471 D CB -0.251 40.542 40.800 -0.012 0.000 0.967 471 D HN 0.275 nan 8.370 nan 0.000 0.464 472 T N 0.935 115.470 114.554 -0.032 0.000 2.951 472 T HA -0.065 4.285 4.350 0.000 0.000 0.268 472 T C 1.842 176.527 174.700 -0.026 0.000 1.073 472 T CA 0.196 62.285 62.100 -0.017 0.000 1.134 472 T CB -0.099 68.761 68.868 -0.013 0.000 0.884 472 T HN 0.001 nan 8.240 nan 0.000 0.479 473 L N 2.182 123.367 121.223 -0.063 0.000 2.005 473 L HA -0.052 4.288 4.340 0.000 0.000 0.207 473 L C 2.641 179.496 176.870 -0.026 0.000 1.072 473 L CA 1.773 56.568 54.840 -0.075 0.000 0.744 473 L CB -0.609 41.404 42.059 -0.077 0.000 0.895 473 L HN 0.371 nan 8.230 nan 0.000 0.433 474 E N -1.851 118.330 120.200 -0.032 0.000 2.268 474 E HA -0.208 4.142 4.350 0.000 0.000 0.195 474 E C 1.170 177.787 176.600 0.028 0.000 0.995 474 E CA 1.237 57.613 56.400 -0.041 0.000 0.836 474 E CB -0.364 29.297 29.700 -0.064 0.000 0.763 474 E HN 0.491 nan 8.360 nan 0.000 0.491 475 D N 1.317 121.747 120.400 0.050 0.000 2.103 475 D HA -0.081 4.560 4.640 0.000 0.000 0.199 475 D C 1.663 178.064 176.300 0.168 0.000 0.978 475 D CA 0.740 54.794 54.000 0.090 0.000 0.829 475 D CB -0.284 40.556 40.800 0.065 0.000 0.981 475 D HN 0.145 nan 8.370 nan 0.000 0.464 476 N N 0.800 119.609 118.700 0.182 0.000 2.166 476 N HA -0.127 4.613 4.740 0.000 0.000 0.186 476 N C 1.759 177.553 175.510 0.472 0.000 1.019 476 N CA 0.428 53.682 53.050 0.340 0.000 0.856 476 N CB -0.176 38.545 38.487 0.392 0.000 0.993 476 N HN 0.147 nan 8.380 nan 0.000 0.426 477 R N 1.177 121.858 120.500 0.301 0.000 2.096 477 R HA 0.008 4.348 4.340 0.000 0.000 0.235 477 R C 0.974 177.411 176.300 0.229 0.000 1.127 477 R CA 1.032 57.284 56.100 0.252 0.000 0.968 477 R CB -0.182 30.164 30.300 0.078 0.000 0.861 477 R HN 0.172 nan 8.270 nan 0.000 0.440 478 N N -0.331 118.478 118.700 0.181 0.000 2.396 478 N HA -0.146 4.594 4.740 0.000 0.000 0.180 478 N C 1.206 176.813 175.510 0.162 0.000 1.028 478 N CA 0.805 53.934 53.050 0.133 0.000 0.893 478 N CB -0.309 38.233 38.487 0.092 0.000 0.967 478 N HN 0.324 nan 8.380 nan 0.000 0.440 479 W N 0.324 121.656 121.300 0.054 0.000 2.441 479 W HA -0.061 4.599 4.660 0.000 0.000 0.302 479 W C 1.622 178.122 176.519 -0.031 0.000 1.191 479 W CA 0.929 58.262 57.345 -0.020 0.000 1.327 479 W CB -0.481 28.928 29.460 -0.086 0.000 1.128 479 W HN -0.032 nan 8.180 nan 0.000 0.522 480 Y N 0.752 121.271 120.300 0.365 0.000 2.293 480 Y HA -0.260 4.290 4.550 0.000 0.000 0.291 480 Y C 2.713 178.601 175.900 -0.019 0.000 1.137 480 Y CA 2.293 60.506 58.100 0.188 0.000 1.202 480 Y CB -1.012 37.618 38.460 0.284 0.000 0.990 480 Y HN 0.145 nan 8.280 nan 0.000 0.537 481 Q N -0.102 119.791 119.800 0.155 0.000 2.167 481 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 481 Q C 2.215 178.185 176.000 -0.049 0.000 0.970 481 Q CA 1.712 57.548 55.803 0.056 0.000 0.855 481 Q CB -0.159 28.613 28.738 0.056 0.000 0.911 481 Q HN 0.465 nan 8.270 nan 0.000 0.438 482 S N -0.709 114.901 115.700 -0.150 0.000 2.515 482 S HA -0.008 4.462 4.470 0.000 0.000 0.231 482 S C 1.466 175.885 174.600 -0.302 0.000 0.987 482 S CA 0.318 58.380 58.200 -0.230 0.000 0.936 482 S CB 0.074 63.099 63.200 -0.291 0.000 0.766 482 S HN 0.331 nan 8.310 nan 0.000 0.528 483 M N 2.000 121.387 119.600 -0.354 0.000 2.608 483 M HA 0.446 4.926 4.480 0.000 0.000 0.224 483 M C -0.360 175.862 176.300 -0.130 0.000 1.204 483 M CA 0.128 55.238 55.300 -0.316 0.000 0.984 483 M CB -1.036 31.308 32.600 -0.427 0.000 1.691 483 M HN 0.457 nan 8.290 nan 0.000 0.469 484 I N -1.273 119.245 120.570 -0.086 0.000 2.656 484 I HA 0.517 4.687 4.170 0.000 0.000 0.292 484 I C -2.396 173.701 176.117 -0.033 0.000 1.144 484 I CA -1.979 59.301 61.300 -0.034 0.000 1.038 484 I CB 1.013 39.014 38.000 0.003 0.000 1.244 484 I HN -0.063 nan 8.210 nan 0.000 0.420 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 485 P CB 0.000 31.692 31.700 -0.013 0.000 0.726