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 1xmy_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 ERGMEISPMX 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 0.000 176.554 176.600 -0.076 0.000 1.382 163 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 163 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 164 D N 0.218 120.543 120.400 -0.125 0.000 2.117 164 D HA -0.244 4.395 4.640 -0.002 0.000 0.197 164 D C 1.372 177.515 176.300 -0.262 0.000 0.987 164 D CA 1.682 55.571 54.000 -0.185 0.000 0.829 164 D CB -0.389 40.273 40.800 -0.231 0.000 0.961 164 D HN 0.495 nan 8.370 nan 0.000 0.460 165 H N -0.339 118.526 119.070 -0.342 0.000 2.352 165 H HA -0.069 4.486 4.556 -0.002 0.000 0.299 165 H C 2.193 177.207 175.328 -0.524 0.000 1.097 165 H CA 1.312 56.999 56.048 -0.602 0.000 1.311 165 H CB -0.382 28.592 29.762 -1.313 0.000 1.377 165 H HN 0.188 nan 8.280 nan 0.000 0.504 166 L N 1.004 122.072 121.223 -0.257 0.000 2.017 166 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 166 L C 2.551 179.425 176.870 0.006 0.000 1.073 166 L CA 1.977 56.810 54.840 -0.013 0.000 0.745 166 L CB -0.874 41.218 42.059 0.056 0.000 0.894 166 L HN 0.161 nan 8.230 nan 0.000 0.432 167 A N -0.743 122.059 122.820 -0.030 0.000 1.930 167 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 167 A C 2.439 180.015 177.584 -0.014 0.000 1.175 167 A CA 1.800 53.830 52.037 -0.012 0.000 0.627 167 A CB -0.602 18.384 19.000 -0.023 0.000 0.815 167 A HN 0.513 nan 8.150 nan 0.000 0.443 168 K N -0.456 119.919 120.400 -0.043 0.000 2.097 168 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 168 K C 1.931 178.541 176.600 0.018 0.000 1.049 168 K CA 1.763 58.035 56.287 -0.025 0.000 0.933 168 K CB -0.102 32.366 32.500 -0.054 0.000 0.717 168 K HN 0.447 nan 8.250 nan 0.000 0.442 169 E N 0.335 120.560 120.200 0.042 0.000 2.208 169 E HA -0.042 4.307 4.350 -0.002 0.000 0.193 169 E C 1.367 178.007 176.600 0.067 0.000 0.988 169 E CA 0.637 57.086 56.400 0.081 0.000 0.828 169 E CB 0.116 29.905 29.700 0.149 0.000 0.763 169 E HN 0.294 nan 8.360 nan 0.000 0.478 170 L N 0.733 121.990 121.223 0.056 0.000 2.610 170 L HA 0.013 4.352 4.340 -0.002 0.000 0.232 170 L C 1.502 178.401 176.870 0.049 0.000 1.149 170 L CA 0.407 55.280 54.840 0.055 0.000 0.872 170 L CB -0.197 41.894 42.059 0.053 0.000 0.992 170 L HN 0.170 nan 8.230 nan 0.000 0.447 171 E N 0.070 120.294 120.200 0.040 0.000 2.208 171 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 171 E C 0.356 176.984 176.600 0.047 0.000 0.988 171 E CA 0.659 57.080 56.400 0.036 0.000 0.828 171 E CB 0.114 29.829 29.700 0.025 0.000 0.763 171 E HN 0.471 nan 8.360 nan 0.000 0.478 172 D N 0.813 121.245 120.400 0.053 0.000 2.434 172 D HA 0.012 4.651 4.640 -0.002 0.000 0.232 172 D C 1.363 177.708 176.300 0.074 0.000 1.166 172 D CA -0.033 54.003 54.000 0.060 0.000 0.830 172 D CB 0.382 41.216 40.800 0.057 0.000 0.960 172 D HN 0.063 nan 8.370 nan 0.000 0.497 173 L N 1.091 122.368 121.223 0.089 0.000 2.046 173 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 173 L C 1.184 178.157 176.870 0.172 0.000 1.077 173 L CA 1.663 56.583 54.840 0.134 0.000 0.747 173 L CB -0.253 41.890 42.059 0.140 0.000 0.896 173 L HN -0.060 nan 8.230 nan 0.000 0.432 174 N N -0.292 118.475 118.700 0.112 0.000 2.383 174 N HA 0.026 4.765 4.740 -0.002 0.000 0.192 174 N C -0.178 175.361 175.510 0.049 0.000 1.141 174 N CA 0.390 53.455 53.050 0.026 0.000 0.851 174 N CB 0.001 38.493 38.487 0.009 0.000 0.976 174 N HN 0.453 nan 8.380 nan 0.000 0.465 175 K N -0.729 119.722 120.400 0.085 0.000 2.156 175 K HA 0.146 4.465 4.320 -0.002 0.000 0.250 175 K C 0.264 176.971 176.600 0.178 0.000 0.955 175 K CA -0.795 55.567 56.287 0.125 0.000 0.855 175 K CB 1.836 34.396 32.500 0.099 0.000 1.101 175 K HN 0.047 nan 8.250 nan 0.000 0.434 176 W N 1.846 123.144 121.300 -0.004 0.000 2.421 176 W HA -0.079 4.579 4.660 -0.002 0.000 0.270 176 W C 0.950 177.476 176.519 0.011 0.000 1.233 176 W CA 1.552 58.892 57.345 -0.008 0.000 1.226 176 W CB 0.322 29.761 29.460 -0.035 0.000 1.121 176 W HN 0.864 nan 8.180 nan 0.000 0.579 177 G N 0.860 109.745 108.800 0.142 0.000 3.026 177 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.208 177 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.208 177 G C 0.315 175.238 174.900 0.040 0.000 1.169 177 G CA -0.476 44.669 45.100 0.076 0.000 0.788 177 G HN 0.089 nan 8.290 nan 0.000 0.533 178 L N 0.681 121.916 121.223 0.019 0.000 2.514 178 L HA 0.176 4.515 4.340 -0.002 0.000 0.280 178 L C -0.112 176.775 176.870 0.028 0.000 1.223 178 L CA -0.177 54.677 54.840 0.024 0.000 0.864 178 L CB 0.657 42.725 42.059 0.015 0.000 1.118 178 L HN -0.011 nan 8.230 nan 0.000 0.494 179 N N 4.466 123.199 118.700 0.054 0.000 2.707 179 N HA 0.091 4.830 4.740 -0.002 0.000 0.235 179 N C 0.599 176.144 175.510 0.059 0.000 1.028 179 N CA -0.287 52.815 53.050 0.087 0.000 0.906 179 N CB 0.817 39.361 38.487 0.096 0.000 1.131 179 N HN 0.726 nan 8.380 nan 0.000 0.509 180 I N 2.723 123.288 120.570 -0.008 0.000 2.614 180 I HA -0.042 4.127 4.170 -0.002 0.000 0.258 180 I C 1.098 177.073 176.117 -0.237 0.000 1.189 180 I CA 1.000 62.222 61.300 -0.129 0.000 1.462 180 I CB -0.152 37.742 38.000 -0.177 0.000 1.092 180 I HN 0.401 nan 8.210 nan 0.000 0.442 181 F N 0.209 120.070 119.950 -0.149 0.000 2.186 181 F HA -0.154 4.372 4.527 -0.002 0.000 0.299 181 F C 2.240 177.916 175.800 -0.207 0.000 1.090 181 F CA 1.086 58.955 58.000 -0.219 0.000 1.307 181 F CB -0.799 38.030 39.000 -0.285 0.000 1.019 181 F HN 0.122 nan 8.300 nan 0.000 0.489 182 N N 0.217 118.933 118.700 0.028 0.000 2.216 182 N HA -0.126 4.613 4.740 -0.002 0.000 0.183 182 N C 2.163 177.642 175.510 -0.052 0.000 1.017 182 N CA 1.411 54.424 53.050 -0.062 0.000 0.861 182 N CB -0.788 37.756 38.487 0.096 0.000 0.986 182 N HN 0.279 nan 8.380 nan 0.000 0.428 183 V N -0.675 119.249 119.914 0.018 0.000 2.913 183 V HA 0.082 4.200 4.120 -0.002 0.000 0.260 183 V C 1.803 177.880 176.094 -0.029 0.000 1.098 183 V CA 1.654 63.986 62.300 0.052 0.000 1.121 183 V CB -0.784 31.069 31.823 0.051 0.000 0.714 183 V HN 0.198 nan 8.190 nan 0.000 0.487 184 A N 0.649 123.403 122.820 -0.112 0.000 2.016 184 A HA 0.267 4.586 4.320 -0.002 0.000 0.217 184 A C 2.280 179.764 177.584 -0.167 0.000 1.162 184 A CA 1.217 53.175 52.037 -0.132 0.000 0.662 184 A CB -1.014 17.889 19.000 -0.162 0.000 0.812 184 A HN 0.696 nan 8.150 nan 0.000 0.450 185 G N -1.818 106.802 108.800 -0.300 0.000 2.494 185 G HA2 0.005 3.964 3.960 -0.002 0.000 0.216 185 G HA3 0.005 3.964 3.960 -0.002 0.000 0.216 185 G C 0.992 175.656 174.900 -0.394 0.000 1.140 185 G CA 0.668 45.517 45.100 -0.419 0.000 0.801 185 G HN 0.526 nan 8.290 nan 0.000 0.536 186 Y N 1.088 121.338 120.300 -0.084 0.000 2.524 186 Y HA 0.257 4.806 4.550 -0.002 0.000 0.266 186 Y C 1.938 177.741 175.900 -0.163 0.000 1.180 186 Y CA -0.365 57.666 58.100 -0.115 0.000 1.244 186 Y CB 0.224 38.657 38.460 -0.044 0.000 1.125 186 Y HN 0.222 nan 8.280 nan 0.000 0.524 187 S N -2.361 113.309 115.700 -0.050 0.000 2.629 187 S HA 0.151 4.620 4.470 -0.002 0.000 0.236 187 S C -0.318 174.269 174.600 -0.022 0.000 1.010 187 S CA -0.218 57.951 58.200 -0.052 0.000 0.981 187 S CB -0.323 62.881 63.200 0.006 0.000 0.919 187 S HN 0.428 nan 8.310 nan 0.000 0.514 188 H N 1.628 120.707 119.070 0.014 0.000 2.889 188 H HA -0.131 4.424 4.556 -0.002 0.000 0.324 188 H C 0.360 175.675 175.328 -0.022 0.000 1.274 188 H CA 0.622 56.668 56.048 -0.003 0.000 1.176 188 H CB -2.213 27.551 29.762 0.003 0.000 1.479 188 H HN 0.711 nan 8.280 nan 0.000 0.438 189 N N -0.089 118.638 118.700 0.045 0.000 2.727 189 N HA -0.211 4.528 4.740 -0.002 0.000 0.249 189 N C -0.132 175.371 175.510 -0.012 0.000 1.048 189 N CA 1.241 54.288 53.050 -0.005 0.000 0.714 189 N CB -0.239 38.244 38.487 -0.007 0.000 0.959 189 N HN 0.548 nan 8.380 nan 0.000 0.544 190 R N -0.303 120.193 120.500 -0.007 0.000 2.989 190 R HA 0.178 4.516 4.340 -0.002 0.000 0.340 190 R C -1.673 174.608 176.300 -0.031 0.000 1.205 190 R CA -1.144 54.946 56.100 -0.018 0.000 1.235 190 R CB 0.758 31.059 30.300 0.002 0.000 1.394 190 R HN 0.300 nan 8.270 nan 0.000 0.598 191 P HA -0.167 nan 4.420 nan 0.000 0.219 191 P C 1.185 178.444 177.300 -0.068 0.000 1.150 191 P CA 0.791 63.849 63.100 -0.071 0.000 0.814 191 P CB 0.384 32.010 31.700 -0.124 0.000 0.787 192 L N -0.425 120.739 121.223 -0.098 0.000 2.131 192 L HA 0.102 4.441 4.340 -0.002 0.000 0.206 192 L C 0.947 177.790 176.870 -0.044 0.000 1.087 192 L CA 1.508 56.286 54.840 -0.103 0.000 0.767 192 L CB -1.464 40.478 42.059 -0.195 0.000 0.917 192 L HN -0.161 nan 8.230 nan 0.000 0.441 196 M N -0.045 119.668 119.600 0.187 0.000 2.117 196 M HA -0.137 4.342 4.480 -0.002 0.000 0.262 196 M C 2.233 178.814 176.300 0.468 0.000 1.065 196 M CA 2.038 57.532 55.300 0.323 0.000 1.114 196 M CB -1.274 31.477 32.600 0.251 0.000 1.361 196 M HN 0.463 nan 8.290 nan 0.000 0.408 197 Y N 1.209 121.709 120.300 0.333 0.000 2.224 197 Y HA -0.117 4.431 4.550 -0.002 0.000 0.289 197 Y C 2.369 178.380 175.900 0.184 0.000 1.146 197 Y CA 1.645 59.950 58.100 0.341 0.000 1.182 197 Y CB -0.446 38.179 38.460 0.276 0.000 0.983 197 Y HN 0.191 nan 8.280 nan 0.000 0.524 198 A N 0.145 123.025 122.820 0.100 0.000 1.898 198 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 198 A C 2.298 179.843 177.584 -0.065 0.000 1.181 198 A CA 1.829 53.846 52.037 -0.033 0.000 0.620 198 A CB -1.053 17.967 19.000 0.034 0.000 0.819 198 A HN 0.519 nan 8.150 nan 0.000 0.442 199 I N -1.803 118.755 120.570 -0.019 0.000 2.226 199 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 199 I C 2.176 178.221 176.117 -0.121 0.000 1.100 199 I CA 1.270 62.449 61.300 -0.201 0.000 1.374 199 I CB -0.324 37.577 38.000 -0.165 0.000 1.057 199 I HN 0.283 nan 8.210 nan 0.000 0.413 200 F N 0.889 120.732 119.950 -0.180 0.000 2.216 200 F HA -0.206 4.320 4.527 -0.002 0.000 0.300 200 F C 2.632 178.283 175.800 -0.248 0.000 1.085 200 F CA 1.378 59.246 58.000 -0.220 0.000 1.326 200 F CB -0.564 38.204 39.000 -0.388 0.000 1.027 200 F HN 0.110 nan 8.300 nan 0.000 0.497 201 Q N -0.413 119.292 119.800 -0.159 0.000 2.020 201 Q HA -0.217 4.122 4.340 -0.002 0.000 0.198 201 Q C 2.154 178.080 176.000 -0.123 0.000 0.974 201 Q CA 1.491 57.173 55.803 -0.202 0.000 0.829 201 Q CB -0.331 28.212 28.738 -0.325 0.000 0.894 201 Q HN 0.343 nan 8.270 nan 0.000 0.433 202 E N 1.158 121.296 120.200 -0.104 0.000 2.130 202 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 202 E C 1.610 178.193 176.600 -0.030 0.000 0.998 202 E CA 1.378 57.753 56.400 -0.042 0.000 0.806 202 E CB 0.078 29.782 29.700 0.007 0.000 0.738 202 E HN 0.106 nan 8.360 nan 0.000 0.459 203 R N -0.580 119.875 120.500 -0.075 0.000 2.300 203 R HA 0.038 4.377 4.340 -0.002 0.000 0.199 203 R C 0.100 176.347 176.300 -0.088 0.000 0.920 203 R CA 0.720 56.779 56.100 -0.068 0.000 1.046 203 R CB 0.336 30.561 30.300 -0.124 0.000 0.984 203 R HN 0.144 nan 8.270 nan 0.000 0.493 204 D N -0.753 119.592 120.400 -0.093 0.000 3.077 204 D HA -0.167 4.471 4.640 -0.002 0.000 0.212 204 D C 0.611 176.859 176.300 -0.087 0.000 1.125 204 D CA 0.536 54.487 54.000 -0.083 0.000 0.970 204 D CB -1.189 39.566 40.800 -0.075 0.000 1.110 204 D HN 0.190 nan 8.370 nan 0.000 0.419 205 L N -0.214 120.945 121.223 -0.107 0.000 2.265 205 L HA -0.109 4.230 4.340 -0.002 0.000 0.215 205 L C 2.368 179.326 176.870 0.146 0.000 1.117 205 L CA 0.773 55.595 54.840 -0.030 0.000 0.782 205 L CB -0.261 41.590 42.059 -0.348 0.000 0.914 205 L HN 0.256 nan 8.230 nan 0.000 0.441 206 L N -0.801 120.470 121.223 0.080 0.000 2.131 206 L HA -0.147 4.192 4.340 -0.002 0.000 0.206 206 L C 2.432 179.331 176.870 0.048 0.000 1.087 206 L CA 1.147 56.029 54.840 0.070 0.000 0.767 206 L CB -0.367 41.693 42.059 0.002 0.000 0.917 206 L HN 0.133 nan 8.230 nan 0.000 0.441 207 K N -0.472 119.927 120.400 -0.002 0.000 2.076 207 K HA -0.042 4.277 4.320 -0.002 0.000 0.204 207 K C 2.127 178.690 176.600 -0.062 0.000 1.051 207 K CA 1.375 57.648 56.287 -0.022 0.000 0.949 207 K CB -0.288 32.191 32.500 -0.036 0.000 0.726 207 K HN 0.079 nan 8.250 nan 0.000 0.443 208 T N 0.452 114.921 114.554 -0.141 0.000 2.720 208 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 208 T C 0.586 175.032 174.700 -0.423 0.000 1.037 208 T CA 1.336 63.231 62.100 -0.342 0.000 1.144 208 T CB -0.127 68.431 68.868 -0.516 0.000 0.864 208 T HN 0.068 nan 8.240 nan 0.000 0.444 209 F N 0.799 120.766 119.950 0.028 0.000 2.791 209 F HA 0.422 4.948 4.527 -0.002 0.000 0.308 209 F C 0.404 176.237 175.800 0.054 0.000 1.138 209 F CA -1.040 56.991 58.000 0.052 0.000 1.294 209 F CB -0.309 38.746 39.000 0.091 0.000 0.975 209 F HN -0.128 nan 8.300 nan 0.000 0.512 210 R N 1.098 121.693 120.500 0.157 0.000 2.800 210 R HA -0.204 4.135 4.340 -0.002 0.000 0.246 210 R C -0.827 175.543 176.300 0.117 0.000 0.855 210 R CA 0.402 56.567 56.100 0.108 0.000 0.631 210 R CB -2.085 28.263 30.300 0.080 0.000 1.386 210 R HN 0.354 nan 8.270 nan 0.000 0.519 211 I N 0.594 121.233 120.570 0.115 0.000 2.321 211 I HA 0.098 4.267 4.170 -0.002 0.000 0.291 211 I C 0.988 177.148 176.117 0.072 0.000 0.998 211 I CA -0.481 60.872 61.300 0.089 0.000 1.227 211 I CB 1.799 39.848 38.000 0.083 0.000 1.368 211 I HN 0.306 nan 8.210 nan 0.000 0.466 212 S N 3.934 119.672 115.700 0.063 0.000 2.549 212 S HA 0.010 4.479 4.470 -0.002 0.000 0.286 212 S C 1.330 175.993 174.600 0.105 0.000 1.314 212 S CA -0.095 58.141 58.200 0.061 0.000 1.062 212 S CB 1.072 64.289 63.200 0.028 0.000 0.865 212 S HN 0.698 nan 8.310 nan 0.000 0.498 213 S N 2.949 118.714 115.700 0.109 0.000 2.368 213 S HA -0.101 4.368 4.470 -0.002 0.000 0.225 213 S C 1.237 175.916 174.600 0.130 0.000 1.030 213 S CA 1.631 59.926 58.200 0.159 0.000 0.999 213 S CB -0.561 62.727 63.200 0.148 0.000 0.844 213 S HN 0.861 nan 8.310 nan 0.000 0.459 214 D N 0.620 121.065 120.400 0.075 0.000 2.097 214 D HA -0.047 4.592 4.640 -0.002 0.000 0.197 214 D C 2.081 178.430 176.300 0.082 0.000 0.984 214 D CA 1.364 55.397 54.000 0.055 0.000 0.826 214 D CB -1.091 39.727 40.800 0.030 0.000 0.973 214 D HN 0.335 nan 8.370 nan 0.000 0.460 215 T N 0.787 115.383 114.554 0.070 0.000 2.699 215 T HA -0.186 4.162 4.350 -0.002 0.000 0.268 215 T C 1.682 176.454 174.700 0.120 0.000 1.036 215 T CA 0.807 62.954 62.100 0.078 0.000 1.147 215 T CB -0.441 68.447 68.868 0.033 0.000 0.862 215 T HN 0.096 nan 8.240 nan 0.000 0.446 216 F N 1.539 121.474 119.950 -0.024 0.000 2.146 216 F HA -0.016 4.510 4.527 -0.002 0.000 0.298 216 F C 1.929 177.726 175.800 -0.004 0.000 1.096 216 F CA 0.711 58.679 58.000 -0.053 0.000 1.275 216 F CB -0.303 38.663 39.000 -0.057 0.000 1.008 216 F HN 0.021 nan 8.300 nan 0.000 0.480 217 I N -0.012 120.570 120.570 0.020 0.000 2.252 217 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 217 I C 2.266 178.322 176.117 -0.101 0.000 1.102 217 I CA 1.576 62.812 61.300 -0.107 0.000 1.385 217 I CB -1.904 36.043 38.000 -0.088 0.000 1.064 217 I HN 0.144 nan 8.210 nan 0.000 0.414 218 T N 0.009 114.556 114.554 -0.010 0.000 2.867 218 T HA -0.204 4.145 4.350 -0.002 0.000 0.268 218 T C 1.833 176.521 174.700 -0.020 0.000 1.057 218 T CA 1.141 63.248 62.100 0.010 0.000 1.136 218 T CB -0.404 68.539 68.868 0.125 0.000 0.874 218 T HN 0.324 nan 8.240 nan 0.000 0.466 219 Y N 1.203 121.419 120.300 -0.140 0.000 2.184 219 Y HA -0.038 4.511 4.550 -0.002 0.000 0.290 219 Y C 2.257 178.039 175.900 -0.197 0.000 1.129 219 Y CA 1.095 59.102 58.100 -0.155 0.000 1.144 219 Y CB -0.183 38.149 38.460 -0.213 0.000 0.995 219 Y HN -0.016 nan 8.280 nan 0.000 0.513 220 M N -0.314 119.190 119.600 -0.160 0.000 2.229 220 M HA -0.211 4.268 4.480 -0.002 0.000 0.264 220 M C 2.254 178.439 176.300 -0.192 0.000 1.063 220 M CA 1.567 56.729 55.300 -0.230 0.000 1.114 220 M CB -1.052 31.296 32.600 -0.419 0.000 1.387 220 M HN 0.466 nan 8.290 nan 0.000 0.420 221 M N -0.772 118.728 119.600 -0.167 0.000 2.132 221 M HA -0.172 4.307 4.480 -0.002 0.000 0.263 221 M C 1.944 178.174 176.300 -0.117 0.000 1.065 221 M CA 1.579 56.808 55.300 -0.118 0.000 1.122 221 M CB -0.261 32.282 32.600 -0.096 0.000 1.365 221 M HN 0.218 nan 8.290 nan 0.000 0.411 222 T N 0.745 115.206 114.554 -0.155 0.000 2.777 222 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 222 T C 1.569 176.250 174.700 -0.032 0.000 1.040 222 T CA 1.126 63.157 62.100 -0.116 0.000 1.141 222 T CB -0.309 68.480 68.868 -0.133 0.000 0.868 222 T HN 0.240 nan 8.240 nan 0.000 0.444 223 L N 1.704 122.791 121.223 -0.227 0.000 1.970 223 L HA -0.085 4.253 4.340 -0.002 0.000 0.212 223 L C 2.435 179.369 176.870 0.108 0.000 1.071 223 L CA 2.095 56.855 54.840 -0.134 0.000 0.751 223 L CB -0.899 41.003 42.059 -0.261 0.000 0.889 223 L HN 0.290 nan 8.230 nan 0.000 0.432 224 E N -0.869 119.364 120.200 0.055 0.000 2.130 224 E HA -0.280 4.069 4.350 -0.002 0.000 0.196 224 E C 1.560 178.227 176.600 0.112 0.000 0.998 224 E CA 1.633 58.097 56.400 0.106 0.000 0.806 224 E CB -0.112 29.578 29.700 -0.015 0.000 0.738 224 E HN 0.579 nan 8.360 nan 0.000 0.459 225 D N -0.871 119.533 120.400 0.007 0.000 2.350 225 D HA -0.100 4.539 4.640 -0.002 0.000 0.216 225 D C 0.864 177.091 176.300 -0.122 0.000 0.968 225 D CA 0.859 54.813 54.000 -0.077 0.000 0.894 225 D CB -0.148 40.538 40.800 -0.189 0.000 0.909 225 D HN 0.422 nan 8.370 nan 0.000 0.520 226 H N -1.787 117.313 119.070 0.049 0.000 2.539 226 H HA 0.113 4.668 4.556 -0.002 0.000 0.269 226 H C -0.302 175.023 175.328 -0.005 0.000 0.980 226 H CA -0.011 56.052 56.048 0.025 0.000 1.152 226 H CB 0.157 29.878 29.762 -0.069 0.000 1.407 226 H HN 0.070 nan 8.280 nan 0.000 0.564 227 Y N 1.067 121.431 120.300 0.107 0.000 2.341 227 Y HA 0.125 4.674 4.550 -0.002 0.000 0.340 227 Y C 0.226 176.214 175.900 0.147 0.000 0.997 227 Y CA -0.621 57.508 58.100 0.047 0.000 1.149 227 Y CB 0.294 38.754 38.460 0.001 0.000 1.171 227 Y HN 0.254 nan 8.280 nan 0.000 0.494 228 H N 1.288 120.457 119.070 0.165 0.000 2.899 228 H HA 0.038 4.593 4.556 -0.002 0.000 0.303 228 H C 0.835 176.220 175.328 0.095 0.000 1.042 228 H CA 0.101 56.212 56.048 0.104 0.000 1.479 228 H CB 0.927 30.746 29.762 0.095 0.000 1.493 228 H HN 0.765 nan 8.280 nan 0.000 0.534 229 S N 1.686 117.487 115.700 0.169 0.000 2.562 229 S HA -0.130 4.339 4.470 -0.002 0.000 0.221 229 S C 1.079 175.729 174.600 0.084 0.000 0.975 229 S CA 0.340 58.600 58.200 0.100 0.000 0.918 229 S CB 0.105 63.336 63.200 0.052 0.000 0.772 229 S HN 0.775 nan 8.310 nan 0.000 0.531 230 D N 1.067 121.524 120.400 0.096 0.000 2.336 230 D HA 0.050 4.689 4.640 -0.002 0.000 0.229 230 D C -0.064 176.298 176.300 0.102 0.000 1.061 230 D CA 0.015 54.060 54.000 0.075 0.000 0.875 230 D CB 0.116 40.945 40.800 0.048 0.000 0.904 230 D HN 0.280 nan 8.370 nan 0.000 0.525 231 V N 1.399 121.395 119.914 0.138 0.000 2.357 231 V HA 0.342 4.461 4.120 -0.002 0.000 0.284 231 V C 1.260 177.422 176.094 0.115 0.000 1.018 231 V CA -0.464 61.922 62.300 0.144 0.000 0.841 231 V CB 1.347 33.286 31.823 0.193 0.000 0.991 231 V HN 0.152 nan 8.190 nan 0.000 0.437 232 A N 4.175 127.060 122.820 0.108 0.000 1.933 232 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 232 A C 1.747 179.398 177.584 0.113 0.000 1.175 232 A CA 1.972 54.066 52.037 0.095 0.000 0.628 232 A CB -0.292 18.760 19.000 0.086 0.000 0.814 232 A HN 0.918 nan 8.150 nan 0.000 0.444 233 Y N -1.247 119.041 120.300 -0.020 0.000 2.472 233 Y HA 0.187 4.736 4.550 -0.002 0.000 0.288 233 Y C 1.018 176.779 175.900 -0.231 0.000 1.154 233 Y CA 0.649 58.679 58.100 -0.117 0.000 1.238 233 Y CB 0.273 38.561 38.460 -0.287 0.000 1.287 233 Y HN 0.375 nan 8.280 nan 0.000 0.524 234 H N 1.769 120.836 119.070 -0.006 0.000 2.794 234 H HA 0.176 4.731 4.556 -0.002 0.000 0.256 234 H C -0.637 174.696 175.328 0.008 0.000 1.637 234 H CA -0.231 55.725 56.048 -0.153 0.000 1.222 234 H CB -0.962 28.504 29.762 -0.494 0.000 1.545 234 H HN 0.424 nan 8.280 nan 0.000 0.518 235 N N -1.371 117.360 118.700 0.052 0.000 2.643 235 N HA 0.083 4.822 4.740 -0.002 0.000 0.305 235 N C 0.933 176.391 175.510 -0.088 0.000 1.283 235 N CA -0.427 52.680 53.050 0.094 0.000 0.946 235 N CB 0.482 38.995 38.487 0.044 0.000 1.149 235 N HN 0.049 nan 8.380 nan 0.000 0.600 236 S N -1.400 114.159 115.700 -0.234 0.000 2.603 236 S HA 0.008 4.477 4.470 -0.002 0.000 0.220 236 S C 1.260 175.629 174.600 -0.385 0.000 0.967 236 S CA -0.214 57.597 58.200 -0.649 0.000 0.920 236 S CB -0.637 62.268 63.200 -0.491 0.000 0.773 236 S HN 0.527 nan 8.310 nan 0.000 0.529 237 L N 1.248 122.328 121.223 -0.239 0.000 2.131 237 L HA 0.174 4.513 4.340 -0.002 0.000 0.206 237 L C 2.311 179.096 176.870 -0.142 0.000 1.087 237 L CA 1.853 56.562 54.840 -0.218 0.000 0.767 237 L CB -0.728 41.175 42.059 -0.260 0.000 0.917 237 L HN 0.472 nan 8.230 nan 0.000 0.441 238 H N -0.399 118.539 119.070 -0.219 0.000 2.389 238 H HA -0.024 4.531 4.556 -0.002 0.000 0.299 238 H C 2.067 177.252 175.328 -0.239 0.000 1.081 238 H CA 1.610 57.466 56.048 -0.320 0.000 1.345 238 H CB 0.049 29.488 29.762 -0.539 0.000 1.393 238 H HN 0.441 nan 8.280 nan 0.000 0.520 239 A N 0.946 123.616 122.820 -0.249 0.000 1.898 239 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 239 A C 2.622 180.078 177.584 -0.213 0.000 1.181 239 A CA 1.545 53.451 52.037 -0.219 0.000 0.620 239 A CB -1.391 17.285 19.000 -0.540 0.000 0.819 239 A HN 0.618 nan 8.150 nan 0.000 0.442 240 A N 0.228 122.900 122.820 -0.247 0.000 1.892 240 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 240 A C 1.842 179.328 177.584 -0.164 0.000 1.188 240 A CA 2.437 54.373 52.037 -0.169 0.000 0.631 240 A CB -0.877 18.021 19.000 -0.170 0.000 0.822 240 A HN 0.601 nan 8.150 nan 0.000 0.447 241 D N -0.717 119.543 120.400 -0.233 0.000 2.104 241 D HA -0.124 4.515 4.640 -0.002 0.000 0.194 241 D C 1.721 177.831 176.300 -0.317 0.000 0.994 241 D CA 1.715 55.554 54.000 -0.268 0.000 0.830 241 D CB -0.098 40.495 40.800 -0.346 0.000 0.959 241 D HN 0.164 nan 8.370 nan 0.000 0.452 242 V N 0.565 120.254 119.914 -0.374 0.000 2.453 242 V HA -0.102 4.017 4.120 -0.002 0.000 0.247 242 V C 2.567 178.572 176.094 -0.149 0.000 1.048 242 V CA 1.540 63.661 62.300 -0.298 0.000 1.049 242 V CB -0.854 30.780 31.823 -0.316 0.000 0.672 242 V HN 0.350 nan 8.190 nan 0.000 0.457 243 A N -0.834 121.937 122.820 -0.083 0.000 1.902 243 A HA -0.259 4.059 4.320 -0.002 0.000 0.217 243 A C 2.262 179.865 177.584 0.031 0.000 1.181 243 A CA 1.886 53.926 52.037 0.005 0.000 0.623 243 A CB -0.473 18.551 19.000 0.041 0.000 0.818 243 A HN 0.492 nan 8.150 nan 0.000 0.443 244 Q N 0.041 119.834 119.800 -0.012 0.000 2.049 244 Q HA -0.106 4.233 4.340 -0.002 0.000 0.198 244 Q C 2.347 178.356 176.000 0.015 0.000 0.971 244 Q CA 1.815 57.638 55.803 0.033 0.000 0.833 244 Q CB -0.260 28.463 28.738 -0.024 0.000 0.896 244 Q HN 0.596 nan 8.270 nan 0.000 0.434 245 S N 0.227 115.849 115.700 -0.130 0.000 2.374 245 S HA -0.144 4.325 4.470 -0.002 0.000 0.227 245 S C 1.991 176.632 174.600 0.068 0.000 1.037 245 S CA 1.801 59.890 58.200 -0.185 0.000 1.024 245 S CB -0.469 62.526 63.200 -0.342 0.000 0.861 245 S HN 0.462 nan 8.310 nan 0.000 0.456 246 T N 0.676 115.254 114.554 0.040 0.000 2.746 246 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 246 T C 1.738 176.519 174.700 0.135 0.000 1.039 246 T CA 1.689 63.825 62.100 0.061 0.000 1.142 246 T CB -0.514 68.363 68.868 0.014 0.000 0.866 246 T HN 0.534 nan 8.240 nan 0.000 0.444 247 H N 1.042 120.144 119.070 0.052 0.000 2.390 247 H HA -0.062 4.493 4.556 -0.002 0.000 0.298 247 H C 1.902 177.293 175.328 0.105 0.000 1.106 247 H CA 1.468 57.555 56.048 0.065 0.000 1.297 247 H CB -0.650 29.146 29.762 0.058 0.000 1.375 247 H HN 0.190 nan 8.280 nan 0.000 0.509 248 V N 0.363 120.285 119.914 0.012 0.000 2.273 248 V HA -0.170 3.949 4.120 -0.002 0.000 0.242 248 V C 2.832 178.999 176.094 0.122 0.000 1.035 248 V CA 1.462 63.770 62.300 0.013 0.000 1.013 248 V CB -0.680 31.303 31.823 0.266 0.000 0.652 248 V HN 0.354 nan 8.190 nan 0.000 0.452 249 L N -0.337 121.024 121.223 0.230 0.000 2.137 249 L HA -0.257 4.082 4.340 -0.002 0.000 0.213 249 L C 2.396 179.404 176.870 0.229 0.000 1.085 249 L CA 1.543 56.523 54.840 0.232 0.000 0.760 249 L CB -0.698 41.447 42.059 0.143 0.000 0.893 249 L HN 0.326 nan 8.230 nan 0.000 0.434 250 L N -1.157 120.164 121.223 0.163 0.000 2.201 250 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 250 L C 2.501 179.477 176.870 0.177 0.000 1.105 250 L CA 0.804 55.754 54.840 0.183 0.000 0.775 250 L CB -0.341 41.799 42.059 0.134 0.000 0.913 250 L HN 0.147 nan 8.230 nan 0.000 0.440 251 S N -1.033 114.726 115.700 0.099 0.000 2.522 251 S HA -0.041 4.427 4.470 -0.002 0.000 0.227 251 S C 0.893 175.538 174.600 0.076 0.000 0.986 251 S CA 0.426 58.663 58.200 0.061 0.000 0.929 251 S CB -0.424 62.763 63.200 -0.021 0.000 0.769 251 S HN 0.552 nan 8.310 nan 0.000 0.529 252 T N 2.213 116.836 114.554 0.116 0.000 2.933 252 T HA 0.041 4.390 4.350 -0.002 0.000 0.306 252 T C -1.907 172.824 174.700 0.050 0.000 1.045 252 T CA -0.941 61.211 62.100 0.088 0.000 1.143 252 T CB 0.131 69.073 68.868 0.123 0.000 1.003 252 T HN 0.026 nan 8.240 nan 0.000 0.540 253 P HA -0.070 nan 4.420 nan 0.000 0.218 253 P C 1.669 178.954 177.300 -0.025 0.000 1.148 253 P CA 1.233 64.330 63.100 -0.005 0.000 0.822 253 P CB -0.209 31.483 31.700 -0.014 0.000 0.784 254 A N -0.429 122.367 122.820 -0.040 0.000 1.940 254 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 254 A C 1.864 179.396 177.584 -0.087 0.000 1.176 254 A CA 1.376 53.366 52.037 -0.079 0.000 0.631 254 A CB -1.459 17.466 19.000 -0.125 0.000 0.814 254 A HN 0.191 nan 8.150 nan 0.000 0.446 255 L N -0.049 121.147 121.223 -0.044 0.000 2.685 255 L HA 0.148 4.487 4.340 -0.002 0.000 0.233 255 L C 0.043 176.883 176.870 -0.049 0.000 1.173 255 L CA -0.427 54.375 54.840 -0.063 0.000 0.961 255 L CB -0.518 41.592 42.059 0.084 0.000 1.217 255 L HN 0.248 nan 8.230 nan 0.000 0.478 256 D N 1.190 121.573 120.400 -0.029 0.000 2.472 256 D HA 0.203 4.842 4.640 -0.002 0.000 0.248 256 D C 1.255 177.537 176.300 -0.031 0.000 1.174 256 D CA 1.001 54.996 54.000 -0.008 0.000 0.883 256 D CB 0.808 41.602 40.800 -0.011 0.000 1.149 256 D HN 0.298 nan 8.370 nan 0.000 0.488 257 A N 2.433 125.255 122.820 0.002 0.000 3.413 257 A HA -0.250 4.069 4.320 -0.002 0.000 0.268 257 A C 1.774 179.328 177.584 -0.051 0.000 1.128 257 A CA 1.130 53.164 52.037 -0.005 0.000 1.062 257 A CB -1.956 17.036 19.000 -0.014 0.000 1.121 257 A HN 0.522 nan 8.150 nan 0.000 0.895 258 V N -1.399 118.422 119.914 -0.155 0.000 2.548 258 V HA 0.041 4.160 4.120 -0.002 0.000 0.249 258 V C 1.074 176.972 176.094 -0.326 0.000 1.055 258 V CA 1.927 64.029 62.300 -0.331 0.000 1.065 258 V CB -0.450 31.025 31.823 -0.580 0.000 0.681 258 V HN 0.513 nan 8.190 nan 0.000 0.462 259 F N 0.319 120.288 119.950 0.032 0.000 2.425 259 F HA 0.476 5.002 4.527 -0.002 0.000 0.331 259 F C 0.921 176.751 175.800 0.049 0.000 1.085 259 F CA -1.208 56.819 58.000 0.045 0.000 1.028 259 F CB 0.948 39.981 39.000 0.055 0.000 1.177 259 F HN -0.084 nan 8.300 nan 0.000 0.487 260 T N -2.210 112.522 114.554 0.297 0.000 2.849 260 T HA 0.153 4.502 4.350 -0.002 0.000 0.284 260 T C 0.758 175.570 174.700 0.187 0.000 1.004 260 T CA -0.717 61.497 62.100 0.191 0.000 1.021 260 T CB 0.837 69.810 68.868 0.176 0.000 1.013 260 T HN 0.479 nan 8.240 nan 0.000 0.527 261 D N -0.012 120.487 120.400 0.165 0.000 2.149 261 D HA -0.084 4.554 4.640 -0.002 0.000 0.198 261 D C 1.864 178.413 176.300 0.414 0.000 0.990 261 D CA 0.768 54.899 54.000 0.219 0.000 0.839 261 D CB -0.209 40.618 40.800 0.045 0.000 0.948 261 D HN 0.421 nan 8.370 nan 0.000 0.460 262 L N 1.129 122.572 121.223 0.367 0.000 2.093 262 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 262 L C 1.911 178.814 176.870 0.055 0.000 1.085 262 L CA 1.611 56.564 54.840 0.190 0.000 0.755 262 L CB -0.185 41.953 42.059 0.131 0.000 0.904 262 L HN -0.086 nan 8.230 nan 0.000 0.435 263 E N -0.633 119.620 120.200 0.088 0.000 2.152 263 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 263 E C 2.230 178.793 176.600 -0.062 0.000 0.983 263 E CA 1.240 57.644 56.400 0.007 0.000 0.818 263 E CB -0.078 29.643 29.700 0.035 0.000 0.758 263 E HN 0.531 nan 8.360 nan 0.000 0.467 264 I N 0.703 121.278 120.570 0.009 0.000 2.163 264 I HA -0.241 3.928 4.170 -0.002 0.000 0.240 264 I C 2.379 178.492 176.117 -0.007 0.000 1.081 264 I CA 0.473 61.770 61.300 -0.006 0.000 1.353 264 I CB -0.152 37.880 38.000 0.053 0.000 1.054 264 I HN 0.137 nan 8.210 nan 0.000 0.407 265 L N 1.352 122.589 121.223 0.023 0.000 2.021 265 L HA -0.273 4.066 4.340 -0.002 0.000 0.215 265 L C 2.490 179.398 176.870 0.063 0.000 1.074 265 L CA 2.429 57.260 54.840 -0.015 0.000 0.760 265 L CB -0.802 41.144 42.059 -0.189 0.000 0.889 265 L HN 0.238 nan 8.230 nan 0.000 0.433 266 A N -1.016 121.803 122.820 -0.001 0.000 1.930 266 A HA 0.028 4.347 4.320 -0.002 0.000 0.217 266 A C 2.405 180.067 177.584 0.130 0.000 1.175 266 A CA 1.617 53.682 52.037 0.046 0.000 0.627 266 A CB -1.046 17.948 19.000 -0.010 0.000 0.815 266 A HN 0.607 nan 8.150 nan 0.000 0.443 267 A N -0.026 122.823 122.820 0.049 0.000 1.872 267 A HA -0.002 4.317 4.320 -0.002 0.000 0.214 267 A C 2.071 179.708 177.584 0.088 0.000 1.187 267 A CA 1.453 53.506 52.037 0.026 0.000 0.614 267 A CB -0.550 18.400 19.000 -0.083 0.000 0.826 267 A HN 0.461 nan 8.150 nan 0.000 0.442 268 I N -1.803 118.845 120.570 0.130 0.000 2.286 268 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 268 I C 2.283 178.576 176.117 0.293 0.000 1.104 268 I CA 1.202 62.617 61.300 0.191 0.000 1.397 268 I CB -0.342 37.769 38.000 0.184 0.000 1.072 268 I HN 0.413 nan 8.210 nan 0.000 0.417 269 F N 2.035 122.142 119.950 0.262 0.000 2.126 269 F HA -0.272 4.254 4.527 -0.002 0.000 0.299 269 F C 2.402 178.319 175.800 0.194 0.000 1.096 269 F CA 1.447 59.619 58.000 0.286 0.000 1.255 269 F CB -0.374 38.821 39.000 0.324 0.000 0.997 269 F HN 0.018 nan 8.300 nan 0.000 0.479 270 A N 0.336 123.206 122.820 0.084 0.000 1.930 270 A HA 0.046 4.364 4.320 -0.002 0.000 0.217 270 A C 2.447 180.048 177.584 0.029 0.000 1.175 270 A CA 1.515 53.553 52.037 0.001 0.000 0.627 270 A CB -1.537 17.536 19.000 0.121 0.000 0.815 270 A HN 0.513 nan 8.150 nan 0.000 0.443 271 A N 0.253 123.105 122.820 0.054 0.000 1.873 271 A HA 0.047 4.366 4.320 -0.002 0.000 0.218 271 A C 2.547 180.251 177.584 0.200 0.000 1.193 271 A CA 2.508 54.593 52.037 0.080 0.000 0.629 271 A CB -1.255 17.757 19.000 0.020 0.000 0.826 271 A HN 1.184 nan 8.150 nan 0.000 0.447 272 A N 0.239 123.100 122.820 0.069 0.000 1.917 272 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 272 A C 2.134 179.758 177.584 0.067 0.000 1.182 272 A CA 1.927 53.987 52.037 0.038 0.000 0.633 272 A CB -0.766 18.235 19.000 0.002 0.000 0.819 272 A HN 1.184 nan 8.150 nan 0.000 0.448 273 I N -3.418 117.103 120.570 -0.081 0.000 3.645 273 I HA -0.001 4.168 4.170 -0.002 0.000 0.300 273 I C 2.070 178.180 176.117 -0.011 0.000 1.260 273 I CA 0.958 62.212 61.300 -0.077 0.000 1.365 273 I CB -0.635 37.192 38.000 -0.288 0.000 1.077 273 I HN 0.528 nan 8.210 nan 0.000 0.439 274 H N 1.009 120.092 119.070 0.022 0.000 2.520 274 H HA -0.184 4.371 4.556 -0.002 0.000 0.295 274 H C 0.085 175.344 175.328 -0.115 0.000 1.096 274 H CA 1.707 57.792 56.048 0.061 0.000 1.249 274 H CB -0.411 29.407 29.762 0.094 0.000 1.365 274 H HN 0.439 nan 8.280 nan 0.000 0.556 275 D N 0.918 120.809 120.400 -0.848 0.000 2.563 275 D HA 0.119 4.758 4.640 -0.002 0.000 0.237 275 D C 0.036 175.824 176.300 -0.855 0.000 1.282 275 D CA -0.316 53.027 54.000 -1.095 0.000 0.816 275 D CB 0.779 41.330 40.800 -0.416 0.000 1.066 275 D HN 0.131 nan 8.370 nan 0.000 0.501 276 V N 1.576 121.044 119.914 -0.744 0.000 2.720 276 V HA -0.059 4.060 4.120 -0.002 0.000 0.307 276 V C 0.651 176.549 176.094 -0.327 0.000 1.071 276 V CA 0.858 62.599 62.300 -0.932 0.000 1.199 276 V CB 0.574 32.044 31.823 -0.588 0.000 0.900 276 V HN 0.356 nan 8.190 nan 0.000 0.494 277 D N 3.068 123.213 120.400 -0.424 0.000 2.870 277 D HA -0.217 4.421 4.640 -0.002 0.000 0.228 277 D C 0.059 176.204 176.300 -0.258 0.000 1.147 277 D CA 1.207 55.058 54.000 -0.247 0.000 0.757 277 D CB -1.443 39.435 40.800 0.130 0.000 1.091 277 D HN 0.881 nan 8.370 nan 0.000 0.429 278 H N 0.154 119.005 119.070 -0.365 0.000 2.955 278 H HA 0.160 4.715 4.556 -0.002 0.000 0.290 278 H C -1.410 173.791 175.328 -0.211 0.000 1.047 278 H CA -0.805 55.141 56.048 -0.170 0.000 1.484 278 H CB 1.240 30.903 29.762 -0.166 0.000 1.501 278 H HN 0.133 nan 8.280 nan 0.000 0.521 279 P HA 0.032 nan 4.420 nan 0.000 0.233 279 P C 0.650 178.089 177.300 0.232 0.000 1.167 279 P CA 1.339 64.545 63.100 0.176 0.000 0.770 279 P CB 0.566 32.308 31.700 0.070 0.000 0.837 280 G N -0.638 108.385 108.800 0.370 0.000 2.144 280 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.218 280 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.218 280 G C -0.038 174.895 174.900 0.055 0.000 0.988 280 G CA -0.050 45.160 45.100 0.183 0.000 0.659 280 G HN 0.580 nan 8.290 nan 0.000 0.522 281 V N -1.961 117.984 119.914 0.052 0.000 3.078 281 V HA 0.954 5.073 4.120 -0.002 0.000 0.311 281 V C 0.434 176.520 176.094 -0.013 0.000 1.138 281 V CA -0.175 62.046 62.300 -0.131 0.000 1.007 281 V CB 1.574 33.162 31.823 -0.391 0.000 1.045 281 V HN 1.393 nan 8.190 nan 0.000 0.432 282 S N 1.641 117.309 115.700 -0.053 0.000 2.592 282 S HA 0.277 4.746 4.470 -0.002 0.000 0.271 282 S C 0.806 175.429 174.600 0.038 0.000 1.326 282 S CA -0.155 58.037 58.200 -0.013 0.000 1.024 282 S CB 0.636 63.793 63.200 -0.071 0.000 0.921 282 S HN 0.829 nan 8.310 nan 0.000 0.527 283 N N 1.375 120.079 118.700 0.007 0.000 2.037 283 N HA -0.210 4.529 4.740 -0.002 0.000 0.196 283 N C 1.716 177.244 175.510 0.030 0.000 1.034 283 N CA 1.927 54.979 53.050 0.003 0.000 0.861 283 N CB -0.761 37.723 38.487 -0.004 0.000 1.039 283 N HN 0.824 nan 8.380 nan 0.000 0.427 284 Q N -0.272 119.548 119.800 0.033 0.000 2.170 284 Q HA -0.023 4.316 4.340 -0.002 0.000 0.203 284 Q C 1.825 177.850 176.000 0.042 0.000 0.976 284 Q CA 1.008 56.827 55.803 0.027 0.000 0.858 284 Q CB -0.452 28.296 28.738 0.017 0.000 0.907 284 Q HN 0.429 nan 8.270 nan 0.000 0.433 285 F N -0.322 119.596 119.950 -0.053 0.000 2.146 285 F HA -0.109 4.417 4.527 -0.002 0.000 0.298 285 F C 1.440 177.218 175.800 -0.037 0.000 1.096 285 F CA 1.221 59.194 58.000 -0.045 0.000 1.275 285 F CB -0.080 38.889 39.000 -0.052 0.000 1.008 285 F HN 0.081 nan 8.300 nan 0.000 0.480 286 L N -0.238 121.087 121.223 0.169 0.000 2.131 286 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 286 L C 2.331 179.181 176.870 -0.033 0.000 1.092 286 L CA 1.224 56.104 54.840 0.067 0.000 0.759 286 L CB -0.603 41.491 42.059 0.059 0.000 0.903 286 L HN 0.199 nan 8.230 nan 0.000 0.435 287 I N -0.361 120.188 120.570 -0.035 0.000 2.277 287 I HA -0.201 3.968 4.170 -0.002 0.000 0.243 287 I C 2.068 178.129 176.117 -0.093 0.000 1.094 287 I CA 0.896 62.167 61.300 -0.048 0.000 1.393 287 I CB -0.283 37.702 38.000 -0.026 0.000 1.078 287 I HN 0.256 nan 8.210 nan 0.000 0.417 288 N N 0.222 118.838 118.700 -0.139 0.000 2.244 288 N HA -0.132 4.607 4.740 -0.002 0.000 0.183 288 N C 1.707 177.083 175.510 -0.223 0.000 1.016 288 N CA 1.812 54.760 53.050 -0.170 0.000 0.866 288 N CB -0.654 37.727 38.487 -0.178 0.000 0.980 288 N HN 0.428 nan 8.380 nan 0.000 0.430 289 T N -1.917 112.444 114.554 -0.323 0.000 3.169 289 T HA 0.092 4.441 4.350 -0.002 0.000 0.250 289 T C 0.272 174.876 174.700 -0.159 0.000 1.111 289 T CA -0.370 61.552 62.100 -0.297 0.000 1.010 289 T CB -0.296 68.300 68.868 -0.452 0.000 0.984 289 T HN 0.041 nan 8.240 nan 0.000 0.537 290 N N 2.145 120.773 118.700 -0.120 0.000 2.696 290 N HA -0.198 4.541 4.740 -0.002 0.000 0.249 290 N C 0.496 175.972 175.510 -0.055 0.000 1.090 290 N CA 1.106 54.112 53.050 -0.073 0.000 0.716 290 N CB -1.955 36.496 38.487 -0.060 0.000 1.020 290 N HN 0.942 nan 8.380 nan 0.000 0.548 291 S N -0.619 115.048 115.700 -0.055 0.000 2.639 291 S HA -0.043 4.426 4.470 -0.002 0.000 0.252 291 S C 1.333 175.920 174.600 -0.021 0.000 1.413 291 S CA 0.074 58.260 58.200 -0.024 0.000 0.974 291 S CB 1.078 64.279 63.200 0.003 0.000 0.899 291 S HN 0.165 nan 8.310 nan 0.000 0.562 292 E N 0.143 120.332 120.200 -0.017 0.000 2.076 292 E HA 0.071 4.420 4.350 -0.002 0.000 0.190 292 E C 2.042 178.624 176.600 -0.030 0.000 0.979 292 E CA 0.756 57.141 56.400 -0.026 0.000 0.807 292 E CB -0.486 29.201 29.700 -0.022 0.000 0.761 292 E HN 0.661 nan 8.360 nan 0.000 0.454 293 L N 0.485 121.698 121.223 -0.016 0.000 2.083 293 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 293 L C 2.446 179.367 176.870 0.085 0.000 1.083 293 L CA 1.210 56.068 54.840 0.030 0.000 0.752 293 L CB -0.397 41.656 42.059 -0.010 0.000 0.899 293 L HN 0.066 nan 8.230 nan 0.000 0.433 294 A N -0.197 122.647 122.820 0.041 0.000 1.897 294 A HA -0.136 4.183 4.320 -0.002 0.000 0.215 294 A C 2.203 179.797 177.584 0.017 0.000 1.181 294 A CA 1.160 53.223 52.037 0.043 0.000 0.620 294 A CB -0.600 18.405 19.000 0.008 0.000 0.821 294 A HN 0.327 nan 8.150 nan 0.000 0.443 295 L N -1.116 120.096 121.223 -0.018 0.000 2.083 295 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 295 L C 2.788 179.613 176.870 -0.074 0.000 1.083 295 L CA 1.757 56.574 54.840 -0.039 0.000 0.752 295 L CB -0.289 41.745 42.059 -0.042 0.000 0.899 295 L HN 0.600 nan 8.230 nan 0.000 0.433 296 M N -1.672 117.852 119.600 -0.127 0.000 2.254 296 M HA -0.197 4.282 4.480 -0.002 0.000 0.265 296 M C 1.009 177.065 176.300 -0.406 0.000 1.066 296 M CA 1.735 56.862 55.300 -0.287 0.000 1.123 296 M CB 0.167 32.517 32.600 -0.416 0.000 1.388 296 M HN 0.116 nan 8.290 nan 0.000 0.425 297 Y N 0.811 121.105 120.300 -0.010 0.000 2.584 297 Y HA 0.299 4.848 4.550 -0.002 0.000 0.254 297 Y C 0.210 176.102 175.900 -0.014 0.000 1.177 297 Y CA -0.771 57.322 58.100 -0.011 0.000 1.216 297 Y CB -0.142 38.310 38.460 -0.014 0.000 1.172 297 Y HN 0.324 nan 8.280 nan 0.000 0.529 298 N N 1.503 120.249 118.700 0.077 0.000 2.725 298 N HA -0.242 4.496 4.740 -0.002 0.000 0.251 298 N C -0.508 175.033 175.510 0.052 0.000 1.031 298 N CA 1.403 54.480 53.050 0.046 0.000 0.720 298 N CB -1.073 37.437 38.487 0.037 0.000 0.930 298 N HN 0.493 nan 8.380 nan 0.000 0.543 299 D N -2.148 118.285 120.400 0.055 0.000 3.028 299 D HA -0.230 4.409 4.640 -0.002 0.000 0.211 299 D C 0.196 176.518 176.300 0.036 0.000 1.136 299 D CA 1.807 55.829 54.000 0.037 0.000 0.987 299 D CB -0.643 40.166 40.800 0.016 0.000 1.128 299 D HN 0.699 nan 8.370 nan 0.000 0.406 300 E N 0.068 120.299 120.200 0.052 0.000 2.113 300 E HA 0.475 4.824 4.350 -0.002 0.000 0.273 300 E C -0.332 176.263 176.600 -0.008 0.000 0.924 300 E CA -0.464 55.952 56.400 0.026 0.000 0.764 300 E CB 0.836 30.555 29.700 0.033 0.000 1.104 300 E HN 0.025 nan 8.360 nan 0.000 0.406 301 S N 2.704 118.385 115.700 -0.031 0.000 3.378 301 S HA -0.169 4.300 4.470 -0.002 0.000 0.365 301 S C 1.255 175.755 174.600 -0.166 0.000 0.951 301 S CA 0.444 58.597 58.200 -0.077 0.000 1.274 301 S CB -1.328 61.827 63.200 -0.075 0.000 0.915 301 S HN 0.488 nan 8.310 nan 0.000 0.513 302 V N 0.679 120.529 119.914 -0.108 0.000 2.252 302 V HA -0.260 3.859 4.120 -0.002 0.000 0.249 302 V C 2.177 178.119 176.094 -0.252 0.000 1.056 302 V CA 2.527 64.766 62.300 -0.102 0.000 1.022 302 V CB -0.439 31.381 31.823 -0.005 0.000 0.641 302 V HN 0.716 nan 8.190 nan 0.000 0.445 303 L N -0.802 120.258 121.223 -0.271 0.000 2.217 303 L HA -0.108 4.231 4.340 -0.002 0.000 0.211 303 L C 2.482 178.881 176.870 -0.785 0.000 1.107 303 L CA 1.075 55.623 54.840 -0.487 0.000 0.783 303 L CB -0.372 41.434 42.059 -0.421 0.000 0.919 303 L HN 0.339 nan 8.230 nan 0.000 0.442 304 E N -0.319 119.626 120.200 -0.425 0.000 2.086 304 E HA -0.093 4.256 4.350 -0.002 0.000 0.190 304 E C 1.973 178.406 176.600 -0.278 0.000 0.975 304 E CA 0.564 56.822 56.400 -0.235 0.000 0.813 304 E CB -0.039 29.633 29.700 -0.046 0.000 0.768 304 E HN 0.300 nan 8.360 nan 0.000 0.457 305 N N 0.131 118.574 118.700 -0.428 0.000 2.120 305 N HA -0.193 4.546 4.740 -0.002 0.000 0.188 305 N C 1.799 176.967 175.510 -0.570 0.000 1.024 305 N CA 1.234 53.943 53.050 -0.569 0.000 0.852 305 N CB -0.252 37.596 38.487 -1.066 0.000 1.003 305 N HN 0.267 nan 8.380 nan 0.000 0.424 306 H N 0.654 119.288 119.070 -0.727 0.000 2.353 306 H HA -0.060 4.495 4.556 -0.002 0.000 0.300 306 H C 1.795 176.980 175.328 -0.238 0.000 1.090 306 H CA 1.685 57.542 56.048 -0.319 0.000 1.327 306 H CB 0.062 29.710 29.762 -0.191 0.000 1.383 306 H HN 0.325 nan 8.280 nan 0.000 0.508 307 H N -0.262 118.792 119.070 -0.027 0.000 2.422 307 H HA -0.101 4.454 4.556 -0.002 0.000 0.298 307 H C 2.353 177.648 175.328 -0.054 0.000 1.098 307 H CA 1.367 57.374 56.048 -0.067 0.000 1.315 307 H CB -0.252 29.473 29.762 -0.063 0.000 1.382 307 H HN 0.406 nan 8.280 nan 0.000 0.523 308 L N -0.001 121.262 121.223 0.066 0.000 2.270 308 L HA 0.047 4.386 4.340 -0.002 0.000 0.210 308 L C 2.744 179.757 176.870 0.238 0.000 1.104 308 L CA 0.608 55.573 54.840 0.209 0.000 0.804 308 L CB -0.228 41.958 42.059 0.212 0.000 0.937 308 L HN 0.190 nan 8.230 nan 0.000 0.450 309 A N -0.347 122.495 122.820 0.036 0.000 1.898 309 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 309 A C 2.281 179.865 177.584 0.000 0.000 1.181 309 A CA 1.550 53.606 52.037 0.031 0.000 0.620 309 A CB -0.639 18.351 19.000 -0.016 0.000 0.819 309 A HN 0.156 nan 8.150 nan 0.000 0.442 310 V N -0.041 119.781 119.914 -0.153 0.000 2.270 310 V HA -0.136 3.983 4.120 -0.002 0.000 0.245 310 V C 2.870 178.914 176.094 -0.083 0.000 1.043 310 V CA 1.867 64.051 62.300 -0.193 0.000 1.014 310 V CB -1.580 30.063 31.823 -0.300 0.000 0.645 310 V HN 0.582 nan 8.190 nan 0.000 0.447 311 G N -0.712 108.084 108.800 -0.007 0.000 2.469 311 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.219 311 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.219 311 G C 1.469 176.485 174.900 0.193 0.000 1.150 311 G CA 1.111 46.253 45.100 0.071 0.000 0.763 311 G HN 0.503 nan 8.290 nan 0.000 0.561 312 F N 0.091 120.170 119.950 0.216 0.000 2.619 312 F HA 0.299 4.824 4.527 -0.002 0.000 0.293 312 F C 2.541 178.427 175.800 0.145 0.000 1.119 312 F CA 0.507 58.646 58.000 0.231 0.000 1.445 312 F CB 0.235 39.339 39.000 0.174 0.000 1.119 312 F HN -0.022 nan 8.300 nan 0.000 0.573 313 K N 0.570 121.115 120.400 0.241 0.000 2.147 313 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 313 K C 1.706 178.373 176.600 0.113 0.000 1.049 313 K CA 0.979 57.344 56.287 0.130 0.000 0.936 313 K CB -0.218 32.305 32.500 0.038 0.000 0.722 313 K HN 0.275 nan 8.250 nan 0.000 0.446 314 L N 0.804 122.091 121.223 0.106 0.000 2.622 314 L HA -0.061 4.278 4.340 -0.002 0.000 0.233 314 L C 1.388 178.421 176.870 0.271 0.000 1.156 314 L CA 0.415 55.312 54.840 0.096 0.000 0.866 314 L CB -0.113 41.891 42.059 -0.091 0.000 0.980 314 L HN 0.205 nan 8.230 nan 0.000 0.448 315 L N -1.342 120.050 121.223 0.282 0.000 2.567 315 L HA 0.011 4.350 4.340 -0.002 0.000 0.225 315 L C 2.352 179.308 176.870 0.143 0.000 1.119 315 L CA -0.090 54.866 54.840 0.193 0.000 0.871 315 L CB -0.183 41.965 42.059 0.149 0.000 1.036 315 L HN 0.235 nan 8.230 nan 0.000 0.459 316 Q N 0.810 120.694 119.800 0.140 0.000 2.079 316 Q HA -0.099 4.240 4.340 -0.002 0.000 0.200 316 Q C 0.602 176.655 176.000 0.088 0.000 0.974 316 Q CA 0.898 56.765 55.803 0.106 0.000 0.840 316 Q CB 0.005 28.798 28.738 0.092 0.000 0.898 316 Q HN 0.383 nan 8.270 nan 0.000 0.430 317 E N 1.616 121.871 120.200 0.091 0.000 2.328 317 E HA -0.067 4.282 4.350 -0.002 0.000 0.265 317 E C 0.657 177.319 176.600 0.103 0.000 1.057 317 E CA -0.088 56.366 56.400 0.090 0.000 0.916 317 E CB 0.690 30.442 29.700 0.088 0.000 0.993 317 E HN 0.125 nan 8.360 nan 0.000 0.446 318 E N 3.162 123.414 120.200 0.087 0.000 2.333 318 E HA -0.278 4.071 4.350 -0.002 0.000 0.198 318 E C 1.280 177.928 176.600 0.079 0.000 1.007 318 E CA 1.291 57.732 56.400 0.069 0.000 0.845 318 E CB -0.288 29.438 29.700 0.044 0.000 0.766 318 E HN 0.616 nan 8.360 nan 0.000 0.507 319 H N -0.321 118.767 119.070 0.030 0.000 2.489 319 H HA 0.006 4.561 4.556 -0.002 0.000 0.295 319 H C 0.329 175.678 175.328 0.035 0.000 1.082 319 H CA 1.462 57.527 56.048 0.028 0.000 1.295 319 H CB 0.088 29.864 29.762 0.024 0.000 1.380 319 H HN 0.330 nan 8.280 nan 0.000 0.548 320 C N 0.814 120.232 119.300 0.196 0.000 3.255 320 C HA 0.119 4.578 4.460 -0.002 0.000 0.282 320 C C 0.335 175.376 174.990 0.084 0.000 1.441 320 C CA -0.681 58.444 59.018 0.178 0.000 1.785 320 C CB -0.502 27.372 27.740 0.225 0.000 2.583 320 C HN 0.404 nan 8.230 nan 0.000 0.615 321 D N 1.657 122.069 120.400 0.021 0.000 2.468 321 D HA 0.176 4.815 4.640 -0.002 0.000 0.218 321 D C 1.322 177.527 176.300 -0.159 0.000 1.155 321 D CA -0.304 53.657 54.000 -0.065 0.000 0.924 321 D CB 0.023 40.828 40.800 0.007 0.000 1.029 321 D HN 0.575 nan 8.370 nan 0.000 0.515 322 I N -0.473 119.869 120.570 -0.380 0.000 2.361 322 I HA -0.111 4.058 4.170 -0.002 0.000 0.251 322 I C 0.715 176.617 176.117 -0.358 0.000 1.133 322 I CA 0.908 61.960 61.300 -0.413 0.000 1.413 322 I CB -0.427 37.207 38.000 -0.610 0.000 1.073 322 I HN 0.062 nan 8.210 nan 0.000 0.424 323 F N 1.072 120.926 119.950 -0.160 0.000 2.725 323 F HA 0.261 4.787 4.527 -0.002 0.000 0.303 323 F C 2.070 177.830 175.800 -0.066 0.000 1.167 323 F CA 0.020 57.930 58.000 -0.150 0.000 1.403 323 F CB -0.800 38.066 39.000 -0.223 0.000 1.077 323 F HN 0.119 nan 8.300 nan 0.000 0.537 324 M N 0.199 119.838 119.600 0.066 0.000 2.539 324 M HA -0.172 4.307 4.480 -0.002 0.000 0.261 324 M C 0.647 176.990 176.300 0.071 0.000 1.069 324 M CA 1.485 56.821 55.300 0.060 0.000 1.081 324 M CB -0.081 32.537 32.600 0.029 0.000 1.412 324 M HN 0.040 nan 8.290 nan 0.000 0.482 325 N N -0.146 118.610 118.700 0.093 0.000 2.197 325 N HA 0.254 4.993 4.740 -0.002 0.000 0.201 325 N C 0.050 175.636 175.510 0.126 0.000 1.148 325 N CA 0.032 53.142 53.050 0.100 0.000 0.883 325 N CB 0.234 38.783 38.487 0.104 0.000 1.012 325 N HN 0.281 nan 8.380 nan 0.000 0.507 326 L N 0.011 121.311 121.223 0.128 0.000 2.468 326 L HA 0.172 4.511 4.340 -0.002 0.000 0.253 326 L C 1.396 178.312 176.870 0.077 0.000 1.237 326 L CA -0.031 54.879 54.840 0.115 0.000 0.823 326 L CB -0.159 41.913 42.059 0.023 0.000 1.124 326 L HN -0.013 nan 8.230 nan 0.000 0.504 327 T N -1.205 113.388 114.554 0.065 0.000 2.770 327 T HA 0.079 4.428 4.350 -0.002 0.000 0.281 327 T C 0.968 175.682 174.700 0.023 0.000 0.981 327 T CA -0.203 61.923 62.100 0.043 0.000 0.955 327 T CB 1.062 69.954 68.868 0.040 0.000 1.060 327 T HN 0.674 nan 8.240 nan 0.000 0.531 328 K N 0.184 120.594 120.400 0.017 0.000 2.097 328 K HA -0.001 4.318 4.320 -0.002 0.000 0.205 328 K C 2.280 178.876 176.600 -0.007 0.000 1.050 328 K CA 1.279 57.569 56.287 0.006 0.000 0.938 328 K CB -0.127 32.377 32.500 0.006 0.000 0.718 328 K HN 0.580 nan 8.250 nan 0.000 0.442 329 K N 0.599 120.996 120.400 -0.005 0.000 2.025 329 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 329 K C 2.111 178.697 176.600 -0.023 0.000 1.049 329 K CA 1.656 57.935 56.287 -0.015 0.000 0.933 329 K CB 0.010 32.506 32.500 -0.007 0.000 0.714 329 K HN 0.132 nan 8.250 nan 0.000 0.438 330 Q N 0.054 119.848 119.800 -0.011 0.000 2.112 330 Q HA -0.199 4.139 4.340 -0.002 0.000 0.206 330 Q C 2.212 178.160 176.000 -0.086 0.000 0.987 330 Q CA 1.840 57.627 55.803 -0.027 0.000 0.858 330 Q CB -0.033 28.707 28.738 0.004 0.000 0.905 330 Q HN 0.241 nan 8.270 nan 0.000 0.420 331 R N 0.257 120.712 120.500 -0.075 0.000 2.075 331 R HA -0.184 4.154 4.340 -0.002 0.000 0.232 331 R C 2.443 178.691 176.300 -0.086 0.000 1.126 331 R CA 1.728 57.769 56.100 -0.100 0.000 0.963 331 R CB -0.037 30.245 30.300 -0.031 0.000 0.858 331 R HN 0.379 nan 8.270 nan 0.000 0.435 332 Q N -0.738 119.025 119.800 -0.063 0.000 2.083 332 Q HA -0.109 4.230 4.340 -0.002 0.000 0.198 332 Q C 1.396 177.353 176.000 -0.072 0.000 0.969 332 Q CA 1.845 57.609 55.803 -0.065 0.000 0.838 332 Q CB -0.198 28.505 28.738 -0.058 0.000 0.900 332 Q HN 0.147 nan 8.270 nan 0.000 0.436 333 T N 2.333 116.844 114.554 -0.073 0.000 2.684 333 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 333 T C 1.861 176.538 174.700 -0.039 0.000 1.036 333 T CA 1.451 63.511 62.100 -0.066 0.000 1.148 333 T CB -0.333 68.505 68.868 -0.049 0.000 0.863 333 T HN 0.377 nan 8.240 nan 0.000 0.436 334 L N 0.712 121.879 121.223 -0.093 0.000 2.083 334 L HA -0.064 4.275 4.340 -0.002 0.000 0.209 334 L C 2.668 179.528 176.870 -0.016 0.000 1.083 334 L CA 1.610 56.373 54.840 -0.128 0.000 0.752 334 L CB -0.234 41.603 42.059 -0.371 0.000 0.899 334 L HN 0.092 nan 8.230 nan 0.000 0.433 335 R N 0.002 120.501 120.500 -0.001 0.000 2.073 335 R HA -0.223 4.116 4.340 -0.002 0.000 0.234 335 R C 2.483 178.807 176.300 0.039 0.000 1.134 335 R CA 1.861 57.997 56.100 0.060 0.000 0.952 335 R CB -0.266 29.971 30.300 -0.104 0.000 0.850 335 R HN 0.334 nan 8.270 nan 0.000 0.433 336 K N 0.213 120.616 120.400 0.005 0.000 2.032 336 K HA -0.176 4.143 4.320 -0.002 0.000 0.209 336 K C 2.109 178.776 176.600 0.113 0.000 1.048 336 K CA 1.940 58.245 56.287 0.031 0.000 0.927 336 K CB -0.058 32.435 32.500 -0.011 0.000 0.712 336 K HN 0.234 nan 8.250 nan 0.000 0.441 337 M N 0.221 119.903 119.600 0.138 0.000 2.086 337 M HA -0.166 4.313 4.480 -0.002 0.000 0.261 337 M C 2.258 178.649 176.300 0.152 0.000 1.067 337 M CA 1.292 56.692 55.300 0.166 0.000 1.116 337 M CB -0.246 32.441 32.600 0.146 0.000 1.348 337 M HN -0.010 nan 8.290 nan 0.000 0.407 338 V N 0.914 120.946 119.914 0.196 0.000 2.295 338 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 338 V C 2.262 178.504 176.094 0.247 0.000 1.049 338 V CA 1.779 64.241 62.300 0.271 0.000 1.024 338 V CB -0.508 31.594 31.823 0.465 0.000 0.648 338 V HN 0.406 nan 8.190 nan 0.000 0.447 339 I N -0.059 120.644 120.570 0.222 0.000 2.118 339 I HA -0.297 3.872 4.170 -0.002 0.000 0.241 339 I C 2.514 178.697 176.117 0.110 0.000 1.070 339 I CA 2.141 63.528 61.300 0.146 0.000 1.327 339 I CB -0.504 37.531 38.000 0.059 0.000 1.034 339 I HN 0.424 nan 8.210 nan 0.000 0.405 340 D N 0.791 121.253 120.400 0.104 0.000 2.092 340 D HA -0.208 4.431 4.640 -0.002 0.000 0.193 340 D C 2.346 178.690 176.300 0.073 0.000 0.994 340 D CA 1.717 55.768 54.000 0.084 0.000 0.828 340 D CB 0.004 40.866 40.800 0.103 0.000 0.963 340 D HN 0.263 nan 8.370 nan 0.000 0.450 341 M N 0.052 119.702 119.600 0.084 0.000 2.086 341 M HA -0.150 4.329 4.480 -0.002 0.000 0.261 341 M C 2.533 178.885 176.300 0.086 0.000 1.067 341 M CA 0.971 56.312 55.300 0.069 0.000 1.116 341 M CB -0.440 32.199 32.600 0.064 0.000 1.348 341 M HN -0.077 nan 8.290 nan 0.000 0.407 342 V N 1.072 121.061 119.914 0.125 0.000 2.307 342 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 342 V C 2.446 178.615 176.094 0.126 0.000 1.045 342 V CA 1.575 63.970 62.300 0.159 0.000 1.024 342 V CB -0.638 31.302 31.823 0.194 0.000 0.651 342 V HN 0.446 nan 8.190 nan 0.000 0.449 343 L N 0.303 121.577 121.223 0.084 0.000 2.043 343 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 343 L C 2.613 179.502 176.870 0.032 0.000 1.075 343 L CA 1.763 56.629 54.840 0.043 0.000 0.752 343 L CB -0.792 41.281 42.059 0.023 0.000 0.891 343 L HN 0.406 nan 8.230 nan 0.000 0.432 344 A N -0.336 122.499 122.820 0.025 0.000 2.178 344 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 344 A C 2.152 179.703 177.584 -0.054 0.000 1.157 344 A CA 1.764 53.785 52.037 -0.027 0.000 0.689 344 A CB -0.834 18.151 19.000 -0.026 0.000 0.787 344 A HN 0.567 nan 8.150 nan 0.000 0.465 345 T N -2.392 112.194 114.554 0.053 0.000 3.194 345 T HA 0.050 4.399 4.350 -0.002 0.000 0.251 345 T C 0.313 175.086 174.700 0.122 0.000 1.132 345 T CA 0.375 62.548 62.100 0.123 0.000 1.028 345 T CB -0.476 68.537 68.868 0.242 0.000 0.976 345 T HN 0.309 nan 8.240 nan 0.000 0.535 346 D N 1.083 121.517 120.400 0.056 0.000 2.338 346 D HA 0.150 4.789 4.640 -0.002 0.000 0.255 346 D C 1.216 177.554 176.300 0.062 0.000 1.237 346 D CA -0.512 53.528 54.000 0.065 0.000 0.883 346 D CB 0.705 41.524 40.800 0.032 0.000 1.087 346 D HN -0.127 nan 8.370 nan 0.000 0.485 347 M N 2.859 122.526 119.600 0.112 0.000 2.146 347 M HA -0.218 4.261 4.480 -0.002 0.000 0.256 347 M C 2.008 178.387 176.300 0.132 0.000 1.075 347 M CA 1.541 56.924 55.300 0.138 0.000 1.082 347 M CB -1.173 31.514 32.600 0.146 0.000 1.355 347 M HN 0.554 nan 8.290 nan 0.000 0.402 348 S N -1.314 114.441 115.700 0.091 0.000 2.515 348 S HA -0.045 4.424 4.470 -0.002 0.000 0.231 348 S C 1.458 176.096 174.600 0.063 0.000 0.987 348 S CA 0.526 58.773 58.200 0.078 0.000 0.936 348 S CB -0.259 62.971 63.200 0.051 0.000 0.766 348 S HN 0.342 nan 8.310 nan 0.000 0.528 349 K N 0.764 121.189 120.400 0.041 0.000 2.417 349 K HA 0.154 4.473 4.320 -0.002 0.000 0.196 349 K C 1.245 177.843 176.600 -0.003 0.000 1.023 349 K CA 0.334 56.623 56.287 0.003 0.000 1.122 349 K CB -0.449 32.030 32.500 -0.035 0.000 0.850 349 K HN 0.648 nan 8.250 nan 0.000 0.521 350 H N 1.632 120.682 119.070 -0.034 0.000 2.293 350 H HA 0.017 4.572 4.556 -0.002 0.000 0.300 350 H C 1.766 177.121 175.328 0.044 0.000 1.082 350 H CA 1.783 57.831 56.048 0.000 0.000 1.308 350 H CB 0.206 30.041 29.762 0.123 0.000 1.375 350 H HN -0.093 nan 8.280 nan 0.000 0.495 351 M N 0.177 119.708 119.600 -0.116 0.000 2.213 351 M HA -0.112 4.367 4.480 -0.002 0.000 0.263 351 M C 2.413 178.637 176.300 -0.126 0.000 1.062 351 M CA 1.619 56.822 55.300 -0.162 0.000 1.105 351 M CB -1.000 31.600 32.600 -0.001 0.000 1.385 351 M HN 0.545 nan 8.290 nan 0.000 0.417 352 S N -0.288 115.366 115.700 -0.078 0.000 2.496 352 S HA -0.008 4.460 4.470 -0.002 0.000 0.224 352 S C 1.811 176.373 174.600 -0.064 0.000 0.996 352 S CA 0.145 58.314 58.200 -0.053 0.000 0.927 352 S CB -0.211 62.974 63.200 -0.026 0.000 0.774 352 S HN 0.273 nan 8.310 nan 0.000 0.524 353 L N 0.845 122.011 121.223 -0.096 0.000 2.095 353 L HA 0.300 4.639 4.340 -0.002 0.000 0.204 353 L C 2.225 179.061 176.870 -0.058 0.000 1.080 353 L CA 1.161 55.958 54.840 -0.072 0.000 0.759 353 L CB -1.063 40.939 42.059 -0.095 0.000 0.914 353 L HN 0.403 nan 8.230 nan 0.000 0.439 354 L N -0.375 120.768 121.223 -0.133 0.000 1.994 354 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 354 L C 2.526 179.360 176.870 -0.060 0.000 1.071 354 L CA 2.117 56.887 54.840 -0.116 0.000 0.745 354 L CB -1.187 40.720 42.059 -0.254 0.000 0.892 354 L HN 0.223 nan 8.230 nan 0.000 0.431 355 A N -0.521 122.260 122.820 -0.065 0.000 1.859 355 A HA -0.306 4.012 4.320 -0.002 0.000 0.217 355 A C 2.025 179.596 177.584 -0.021 0.000 1.198 355 A CA 2.302 54.320 52.037 -0.033 0.000 0.629 355 A CB -1.254 17.729 19.000 -0.029 0.000 0.830 355 A HN 0.546 nan 8.150 nan 0.000 0.446 356 D N -1.067 119.320 120.400 -0.021 0.000 2.218 356 D HA -0.094 4.545 4.640 -0.002 0.000 0.204 356 D C 1.662 177.959 176.300 -0.005 0.000 0.976 356 D CA 0.963 54.956 54.000 -0.011 0.000 0.853 356 D CB -0.128 40.666 40.800 -0.009 0.000 0.939 356 D HN 0.350 nan 8.370 nan 0.000 0.481 357 L N 0.433 121.655 121.223 -0.001 0.000 2.240 357 L HA 0.032 4.371 4.340 -0.002 0.000 0.211 357 L C 1.612 178.480 176.870 -0.003 0.000 1.106 357 L CA 1.495 56.342 54.840 0.012 0.000 0.793 357 L CB -0.046 42.037 42.059 0.039 0.000 0.927 357 L HN -0.180 nan 8.230 nan 0.000 0.446 358 K N -1.396 119.000 120.400 -0.006 0.000 2.288 358 K HA -0.058 4.261 4.320 -0.002 0.000 0.201 358 K C 1.749 178.341 176.600 -0.013 0.000 1.048 358 K CA 1.428 57.710 56.287 -0.009 0.000 0.956 358 K CB -0.024 32.474 32.500 -0.003 0.000 0.746 358 K HN 0.336 nan 8.250 nan 0.000 0.461 359 T N 1.016 115.563 114.554 -0.012 0.000 2.896 359 T HA -0.087 4.262 4.350 -0.002 0.000 0.263 359 T C 1.624 176.312 174.700 -0.019 0.000 1.050 359 T CA 0.789 62.881 62.100 -0.013 0.000 1.140 359 T CB -0.046 68.816 68.868 -0.010 0.000 0.877 359 T HN 0.096 nan 8.240 nan 0.000 0.457 360 M N 1.354 120.941 119.600 -0.021 0.000 2.149 360 M HA -0.040 4.439 4.480 -0.002 0.000 0.261 360 M C 1.976 178.248 176.300 -0.046 0.000 1.064 360 M CA 1.288 56.569 55.300 -0.030 0.000 1.102 360 M CB -0.551 32.034 32.600 -0.026 0.000 1.369 360 M HN 0.048 nan 8.290 nan 0.000 0.408 361 V N 0.134 120.020 119.914 -0.047 0.000 2.490 361 V HA -0.252 3.867 4.120 -0.002 0.000 0.250 361 V C 2.012 178.076 176.094 -0.049 0.000 1.061 361 V CA 2.068 64.332 62.300 -0.059 0.000 1.064 361 V CB -0.940 30.852 31.823 -0.052 0.000 0.670 361 V HN 0.535 nan 8.190 nan 0.000 0.461 362 E N 0.684 120.863 120.200 -0.035 0.000 2.021 362 E HA -0.138 4.211 4.350 -0.002 0.000 0.189 362 E C 2.240 178.821 176.600 -0.031 0.000 0.980 362 E CA 1.560 57.942 56.400 -0.029 0.000 0.803 362 E CB -0.508 29.180 29.700 -0.020 0.000 0.766 362 E HN 0.721 nan 8.360 nan 0.000 0.449 363 T N 0.263 114.800 114.554 -0.029 0.000 3.077 363 T HA -0.112 4.237 4.350 -0.002 0.000 0.269 363 T C 0.931 175.608 174.700 -0.038 0.000 1.146 363 T CA 0.207 62.289 62.100 -0.029 0.000 1.091 363 T CB -0.226 68.627 68.868 -0.025 0.000 0.892 363 T HN -0.076 nan 8.240 nan 0.000 0.533 364 K N 2.122 122.493 120.400 -0.048 0.000 2.543 364 K HA -0.049 4.270 4.320 -0.002 0.000 0.279 364 K C -0.663 175.903 176.600 -0.056 0.000 1.001 364 K CA 0.848 57.098 56.287 -0.061 0.000 1.088 364 K CB 0.226 32.681 32.500 -0.074 0.000 0.863 364 K HN 0.442 nan 8.250 nan 0.000 0.488 365 K N 3.109 123.473 120.400 -0.061 0.000 2.471 365 K HA 0.295 4.613 4.320 -0.002 0.000 0.252 365 K C -0.933 175.627 176.600 -0.066 0.000 0.938 365 K CA -0.921 55.333 56.287 -0.055 0.000 0.796 365 K CB 2.196 34.667 32.500 -0.048 0.000 1.161 365 K HN 0.394 nan 8.250 nan 0.000 0.425 366 V N 0.031 119.908 119.914 -0.062 0.000 2.495 366 V HA 0.530 4.649 4.120 -0.002 0.000 0.298 366 V C 0.295 176.356 176.094 -0.055 0.000 1.031 366 V CA -0.438 61.821 62.300 -0.067 0.000 0.871 366 V CB 1.433 33.213 31.823 -0.072 0.000 0.988 366 V HN 0.925 nan 8.190 nan 0.000 0.432 367 T N 2.836 117.357 114.554 -0.055 0.000 2.667 367 T HA 0.184 4.533 4.350 -0.002 0.000 0.305 367 T C 1.348 176.023 174.700 -0.040 0.000 1.022 367 T CA 0.567 62.639 62.100 -0.046 0.000 0.995 367 T CB 0.591 69.431 68.868 -0.047 0.000 1.026 367 T HN 1.063 nan 8.240 nan 0.000 0.527 368 S N 0.967 116.647 115.700 -0.034 0.000 2.374 368 S HA -0.166 4.303 4.470 -0.002 0.000 0.227 368 S C 2.297 176.878 174.600 -0.030 0.000 1.037 368 S CA 1.502 59.684 58.200 -0.030 0.000 1.024 368 S CB -0.984 62.201 63.200 -0.025 0.000 0.861 368 S HN 1.007 nan 8.310 nan 0.000 0.456 369 S N 1.011 116.692 115.700 -0.032 0.000 2.547 369 S HA 0.261 4.730 4.470 -0.002 0.000 0.235 369 S C 1.382 175.960 174.600 -0.036 0.000 0.980 369 S CA 0.635 58.816 58.200 -0.032 0.000 0.941 369 S CB -0.644 62.537 63.200 -0.032 0.000 0.763 369 S HN 1.143 nan 8.310 nan 0.000 0.532 370 G N -0.258 108.516 108.800 -0.042 0.000 2.204 370 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.244 370 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.244 370 G C -0.260 174.605 174.900 -0.059 0.000 1.062 370 G CA 0.048 45.119 45.100 -0.048 0.000 0.798 370 G HN 0.853 nan 8.290 nan 0.000 0.496 371 V N 0.153 120.029 119.914 -0.065 0.000 2.914 371 V HA 0.738 4.857 4.120 -0.002 0.000 0.314 371 V C 0.671 176.708 176.094 -0.095 0.000 1.084 371 V CA -1.139 61.112 62.300 -0.081 0.000 0.963 371 V CB 1.968 33.746 31.823 -0.076 0.000 1.025 371 V HN 0.382 nan 8.190 nan 0.000 0.432 372 L N 4.378 125.528 121.223 -0.120 0.000 2.397 372 L HA 0.345 4.684 4.340 -0.002 0.000 0.271 372 L C -0.110 176.684 176.870 -0.127 0.000 1.148 372 L CA -0.059 54.704 54.840 -0.127 0.000 0.825 372 L CB 0.648 42.614 42.059 -0.155 0.000 1.117 372 L HN 0.398 nan 8.230 nan 0.000 0.456 373 L N 5.010 126.171 121.223 -0.104 0.000 2.255 373 L HA 0.374 4.713 4.340 -0.002 0.000 0.289 373 L C -0.713 176.101 176.870 -0.094 0.000 1.046 373 L CA -0.396 54.389 54.840 -0.092 0.000 0.816 373 L CB 0.777 42.796 42.059 -0.066 0.000 1.197 373 L HN 0.561 nan 8.230 nan 0.000 0.427 374 L N 5.276 126.433 121.223 -0.109 0.000 2.335 374 L HA 0.210 4.549 4.340 -0.002 0.000 0.268 374 L C 1.101 177.939 176.870 -0.053 0.000 1.037 374 L CA -0.677 54.108 54.840 -0.092 0.000 0.895 374 L CB 1.085 43.063 42.059 -0.136 0.000 1.266 374 L HN 0.624 nan 8.230 nan 0.000 0.439 375 D N 1.661 122.041 120.400 -0.033 0.000 2.723 375 D HA -0.268 4.371 4.640 -0.002 0.000 0.208 375 D C 0.689 176.994 176.300 0.009 0.000 1.050 375 D CA 1.928 55.922 54.000 -0.011 0.000 0.893 375 D CB 0.343 41.141 40.800 -0.003 0.000 1.062 375 D HN 0.690 nan 8.370 nan 0.000 0.478 376 N N -3.182 115.534 118.700 0.026 0.000 3.667 376 N HA -0.069 4.670 4.740 -0.002 0.000 0.347 376 N C 0.622 176.192 175.510 0.100 0.000 1.550 376 N CA -0.473 52.619 53.050 0.070 0.000 0.731 376 N CB -0.384 38.153 38.487 0.083 0.000 2.741 376 N HN -0.055 nan 8.380 nan 0.000 0.555 377 Y N 1.844 122.168 120.300 0.039 0.000 2.030 377 Y HA -0.217 4.332 4.550 -0.002 0.000 0.274 377 Y C 2.363 178.297 175.900 0.057 0.000 1.153 377 Y CA 3.367 61.499 58.100 0.053 0.000 1.115 377 Y CB -0.877 37.608 38.460 0.042 0.000 0.969 377 Y HN 0.549 nan 8.280 nan 0.000 0.488 378 T N 0.015 114.588 114.554 0.031 0.000 2.680 378 T HA -0.264 4.085 4.350 -0.002 0.000 0.268 378 T C 1.386 176.022 174.700 -0.107 0.000 1.033 378 T CA 1.752 63.822 62.100 -0.048 0.000 1.152 378 T CB -0.485 68.408 68.868 0.043 0.000 0.859 378 T HN 0.453 nan 8.240 nan 0.000 0.452 379 D N 0.815 121.179 120.400 -0.061 0.000 2.137 379 D HA 0.013 4.652 4.640 -0.002 0.000 0.202 379 D C 2.482 178.765 176.300 -0.027 0.000 0.970 379 D CA 0.727 54.704 54.000 -0.040 0.000 0.837 379 D CB -0.218 40.566 40.800 -0.028 0.000 0.981 379 D HN 0.397 nan 8.370 nan 0.000 0.475 380 R N 0.340 120.823 120.500 -0.029 0.000 2.070 380 R HA -0.102 4.237 4.340 -0.002 0.000 0.232 380 R C 2.340 178.704 176.300 0.105 0.000 1.138 380 R CA 0.745 56.923 56.100 0.130 0.000 0.936 380 R CB -0.518 29.898 30.300 0.195 0.000 0.839 380 R HN 0.121 nan 8.270 nan 0.000 0.429 381 I N 1.517 121.975 120.570 -0.187 0.000 2.567 381 I HA -0.238 3.931 4.170 -0.002 0.000 0.257 381 I C 2.437 178.502 176.117 -0.086 0.000 1.184 381 I CA 1.345 62.516 61.300 -0.216 0.000 1.451 381 I CB -0.251 37.432 38.000 -0.528 0.000 1.089 381 I HN 0.190 nan 8.210 nan 0.000 0.441 382 Q N -0.497 119.268 119.800 -0.057 0.000 2.123 382 Q HA -0.120 4.219 4.340 -0.002 0.000 0.199 382 Q C 2.074 178.117 176.000 0.073 0.000 0.966 382 Q CA 1.684 57.488 55.803 0.001 0.000 0.845 382 Q CB 0.041 28.776 28.738 -0.005 0.000 0.907 382 Q HN 0.391 nan 8.270 nan 0.000 0.439 383 V N 1.117 121.109 119.914 0.129 0.000 2.358 383 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 383 V C 2.320 178.558 176.094 0.241 0.000 1.047 383 V CA 1.464 63.921 62.300 0.262 0.000 1.035 383 V CB -0.509 31.516 31.823 0.338 0.000 0.658 383 V HN 0.396 nan 8.190 nan 0.000 0.452 384 L N -0.608 120.684 121.223 0.115 0.000 2.083 384 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 384 L C 2.806 179.670 176.870 -0.011 0.000 1.083 384 L CA 1.616 56.440 54.840 -0.027 0.000 0.752 384 L CB -0.666 41.310 42.059 -0.140 0.000 0.899 384 L HN 0.243 nan 8.230 nan 0.000 0.433 385 R N 0.049 120.556 120.500 0.012 0.000 2.080 385 R HA -0.142 4.197 4.340 -0.002 0.000 0.236 385 R C 2.118 178.440 176.300 0.037 0.000 1.137 385 R CA 1.560 57.671 56.100 0.018 0.000 0.943 385 R CB -0.493 29.816 30.300 0.015 0.000 0.846 385 R HN 0.479 nan 8.270 nan 0.000 0.431 386 N N 0.696 119.433 118.700 0.061 0.000 2.244 386 N HA -0.175 4.564 4.740 -0.002 0.000 0.183 386 N C 1.818 177.235 175.510 -0.156 0.000 1.016 386 N CA 1.073 54.160 53.050 0.061 0.000 0.866 386 N CB -0.082 38.501 38.487 0.159 0.000 0.980 386 N HN 0.268 nan 8.380 nan 0.000 0.430 387 M N 0.814 120.302 119.600 -0.188 0.000 2.059 387 M HA -0.129 4.350 4.480 -0.002 0.000 0.259 387 M C 1.898 177.985 176.300 -0.355 0.000 1.072 387 M CA 1.468 56.471 55.300 -0.495 0.000 1.117 387 M CB -0.042 32.413 32.600 -0.241 0.000 1.320 387 M HN -0.161 nan 8.290 nan 0.000 0.408 388 V N 0.116 119.926 119.914 -0.172 0.000 2.427 388 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 388 V C 2.420 178.448 176.094 -0.111 0.000 1.051 388 V CA 2.240 64.460 62.300 -0.133 0.000 1.048 388 V CB -1.256 30.520 31.823 -0.078 0.000 0.666 388 V HN 0.625 nan 8.190 nan 0.000 0.456 389 H N 0.160 119.128 119.070 -0.170 0.000 2.289 389 H HA -0.220 4.335 4.556 -0.002 0.000 0.296 389 H C 2.308 177.521 175.328 -0.191 0.000 1.091 389 H CA 2.388 58.358 56.048 -0.129 0.000 1.274 389 H CB -0.850 28.867 29.762 -0.074 0.000 1.364 389 H HN 0.423 nan 8.280 nan 0.000 0.490 390 C N 0.836 119.799 119.300 -0.562 0.000 2.401 390 C HA -0.113 4.346 4.460 -0.002 0.000 0.276 390 C C 3.164 178.025 174.990 -0.215 0.000 1.233 390 C CA 1.187 59.751 59.018 -0.757 0.000 1.753 390 C CB -1.524 25.334 27.740 -1.470 0.000 2.029 390 C HN 0.778 nan 8.230 nan 0.000 0.478 391 A N 0.420 123.145 122.820 -0.158 0.000 1.917 391 A HA -0.283 4.036 4.320 -0.002 0.000 0.219 391 A C 1.888 179.419 177.584 -0.089 0.000 1.182 391 A CA 2.483 54.495 52.037 -0.041 0.000 0.633 391 A CB -0.747 18.184 19.000 -0.114 0.000 0.819 391 A HN 0.579 nan 8.150 nan 0.000 0.448 392 D N -0.377 119.956 120.400 -0.112 0.000 2.144 392 D HA -0.059 4.580 4.640 -0.002 0.000 0.199 392 D C 0.993 177.345 176.300 0.086 0.000 0.984 392 D CA 0.850 54.843 54.000 -0.012 0.000 0.834 392 D CB -0.132 40.689 40.800 0.036 0.000 0.955 392 D HN 0.396 nan 8.370 nan 0.000 0.465 393 L N 0.640 121.877 121.223 0.023 0.000 3.064 393 L HA 0.231 4.570 4.340 -0.002 0.000 0.233 393 L C 1.124 178.127 176.870 0.222 0.000 1.333 393 L CA -0.125 54.769 54.840 0.089 0.000 1.140 393 L CB 0.299 42.334 42.059 -0.041 0.000 1.519 393 L HN -0.007 nan 8.230 nan 0.000 0.493 394 S N -3.318 112.485 115.700 0.173 0.000 2.535 394 S HA 0.010 4.478 4.470 -0.002 0.000 0.214 394 S C 1.219 175.797 174.600 -0.037 0.000 0.980 394 S CA -0.241 58.077 58.200 0.196 0.000 0.907 394 S CB -0.200 63.131 63.200 0.219 0.000 0.790 394 S HN 0.527 nan 8.310 nan 0.000 0.510 395 N N 2.998 121.644 118.700 -0.091 0.000 2.137 395 N HA -0.065 4.674 4.740 -0.002 0.000 0.190 395 N C -1.285 174.164 175.510 -0.102 0.000 1.017 395 N CA 1.462 54.445 53.050 -0.112 0.000 0.859 395 N CB -0.803 37.637 38.487 -0.078 0.000 1.002 395 N HN 0.451 nan 8.380 nan 0.000 0.428 396 P HA -0.031 nan 4.420 nan 0.000 0.229 396 P C 1.116 178.130 177.300 -0.477 0.000 1.160 396 P CA 1.132 63.645 63.100 -0.979 0.000 0.777 396 P CB -0.067 31.191 31.700 -0.735 0.000 0.814 397 T N -4.351 110.026 114.554 -0.294 0.000 3.055 397 T HA 0.053 4.402 4.350 -0.002 0.000 0.265 397 T C 1.008 175.752 174.700 0.072 0.000 1.111 397 T CA 0.386 62.356 62.100 -0.216 0.000 1.118 397 T CB -0.331 68.315 68.868 -0.371 0.000 0.909 397 T HN -0.060 nan 8.240 nan 0.000 0.501 398 K N 2.588 123.027 120.400 0.066 0.000 2.155 398 K HA 0.374 4.693 4.320 -0.002 0.000 0.237 398 K C 0.752 177.424 176.600 0.119 0.000 1.040 398 K CA -0.187 56.166 56.287 0.110 0.000 0.912 398 K CB 0.498 33.047 32.500 0.082 0.000 1.137 398 K HN 0.440 nan 8.250 nan 0.000 0.498 399 S N 0.122 115.890 115.700 0.113 0.000 2.576 399 S HA -0.004 4.465 4.470 -0.002 0.000 0.276 399 S C 1.376 176.018 174.600 0.070 0.000 1.339 399 S CA -0.569 57.674 58.200 0.071 0.000 1.039 399 S CB 0.463 63.686 63.200 0.039 0.000 0.902 399 S HN 0.525 nan 8.310 nan 0.000 0.516 400 L N 2.138 123.360 121.223 -0.001 0.000 2.085 400 L HA -0.210 4.129 4.340 -0.002 0.000 0.218 400 L C 2.565 179.351 176.870 -0.141 0.000 1.080 400 L CA 2.642 57.423 54.840 -0.098 0.000 0.776 400 L CB -1.110 40.722 42.059 -0.378 0.000 0.891 400 L HN 1.055 nan 8.230 nan 0.000 0.437 401 E N -0.709 119.407 120.200 -0.141 0.000 2.038 401 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 401 E C 2.159 178.658 176.600 -0.167 0.000 1.000 401 E CA 1.938 58.232 56.400 -0.177 0.000 0.803 401 E CB -0.251 29.357 29.700 -0.153 0.000 0.750 401 E HN 0.624 nan 8.360 nan 0.000 0.448 402 L N -0.122 121.075 121.223 -0.042 0.000 1.976 402 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 402 L C 2.787 179.771 176.870 0.189 0.000 1.071 402 L CA 1.463 56.305 54.840 0.004 0.000 0.746 402 L CB -1.180 41.056 42.059 0.296 0.000 0.890 402 L HN 0.259 nan 8.230 nan 0.000 0.432 403 Y N 1.792 122.244 120.300 0.253 0.000 2.173 403 Y HA -0.311 4.238 4.550 -0.002 0.000 0.282 403 Y C 2.703 178.777 175.900 0.290 0.000 1.192 403 Y CA 1.621 59.942 58.100 0.368 0.000 1.176 403 Y CB -0.502 38.119 38.460 0.269 0.000 0.969 403 Y HN 0.073 nan 8.280 nan 0.000 0.519 404 R N -0.570 119.922 120.500 -0.014 0.000 2.148 404 R HA -0.114 4.225 4.340 -0.002 0.000 0.223 404 R C 2.339 178.583 176.300 -0.093 0.000 1.088 404 R CA 1.270 57.305 56.100 -0.108 0.000 0.985 404 R CB -0.240 29.939 30.300 -0.201 0.000 0.880 404 R HN 0.464 nan 8.270 nan 0.000 0.451 405 Q N -0.500 119.164 119.800 -0.228 0.000 2.016 405 Q HA -0.155 4.183 4.340 -0.002 0.000 0.200 405 Q C 1.671 177.611 176.000 -0.100 0.000 0.978 405 Q CA 1.626 57.204 55.803 -0.374 0.000 0.833 405 Q CB -0.099 28.043 28.738 -0.994 0.000 0.895 405 Q HN 0.409 nan 8.270 nan 0.000 0.427 406 W N 0.210 121.594 121.300 0.141 0.000 2.321 406 W HA -0.230 4.429 4.660 -0.002 0.000 0.306 406 W C 2.417 179.026 176.519 0.149 0.000 1.217 406 W CA 1.058 58.566 57.345 0.272 0.000 1.257 406 W CB -0.421 29.266 29.460 0.378 0.000 1.145 406 W HN 0.136 nan 8.180 nan 0.000 0.509 407 T N 0.096 114.809 114.554 0.265 0.000 2.684 407 T HA -0.215 4.134 4.350 -0.002 0.000 0.267 407 T C 1.090 175.775 174.700 -0.025 0.000 1.036 407 T CA 1.838 63.959 62.100 0.035 0.000 1.148 407 T CB -0.549 68.291 68.868 -0.046 0.000 0.863 407 T HN 0.051 nan 8.240 nan 0.000 0.436 408 D N 0.749 121.153 120.400 0.008 0.000 2.123 408 D HA -0.059 4.580 4.640 -0.002 0.000 0.196 408 D C 2.405 178.697 176.300 -0.013 0.000 0.992 408 D CA 1.026 55.013 54.000 -0.022 0.000 0.833 408 D CB -0.230 40.552 40.800 -0.030 0.000 0.954 408 D HN 0.316 nan 8.370 nan 0.000 0.455 409 R N -0.235 120.312 120.500 0.079 0.000 2.073 409 R HA -0.091 4.248 4.340 -0.002 0.000 0.234 409 R C 2.320 178.674 176.300 0.090 0.000 1.134 409 R CA 0.643 56.826 56.100 0.139 0.000 0.952 409 R CB -0.379 30.091 30.300 0.283 0.000 0.850 409 R HN 0.136 nan 8.270 nan 0.000 0.433 410 I N 0.534 121.110 120.570 0.011 0.000 2.252 410 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 410 I C 1.850 177.669 176.117 -0.497 0.000 1.102 410 I CA 1.507 62.576 61.300 -0.384 0.000 1.385 410 I CB -0.065 37.427 38.000 -0.847 0.000 1.064 410 I HN 0.105 nan 8.210 nan 0.000 0.414 411 M N -0.037 119.271 119.600 -0.487 0.000 2.159 411 M HA -0.199 4.280 4.480 -0.002 0.000 0.263 411 M C 2.216 178.176 176.300 -0.566 0.000 1.063 411 M CA 1.637 56.523 55.300 -0.690 0.000 1.110 411 M CB -1.495 30.728 32.600 -0.629 0.000 1.374 411 M HN 0.431 nan 8.290 nan 0.000 0.411 412 E N 0.127 120.189 120.200 -0.231 0.000 2.077 412 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 412 E C 1.975 178.583 176.600 0.014 0.000 0.989 412 E CA 1.566 57.938 56.400 -0.046 0.000 0.800 412 E CB -0.059 29.650 29.700 0.015 0.000 0.746 412 E HN 0.623 nan 8.360 nan 0.000 0.452 413 E N -0.525 119.688 120.200 0.022 0.000 2.017 413 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 413 E C 1.817 178.528 176.600 0.185 0.000 0.997 413 E CA 1.313 57.783 56.400 0.117 0.000 0.804 413 E CB -0.236 29.568 29.700 0.172 0.000 0.757 413 E HN 0.286 nan 8.360 nan 0.000 0.448 414 F N 0.059 119.924 119.950 -0.141 0.000 2.192 414 F HA -0.176 4.349 4.527 -0.003 0.000 0.301 414 F C 1.992 177.814 175.800 0.036 0.000 1.079 414 F CA 0.906 58.834 58.000 -0.120 0.000 1.303 414 F CB -0.476 38.385 39.000 -0.232 0.000 1.024 414 F HN 0.157 nan 8.300 nan 0.000 0.494 415 F N -0.416 119.610 119.950 0.127 0.000 2.456 415 F HA -0.067 4.460 4.527 0.000 0.000 0.298 415 F C 2.337 178.134 175.800 -0.006 0.000 1.104 415 F CA 0.377 58.396 58.000 0.032 0.000 1.435 415 F CB -1.214 37.789 39.000 0.006 0.000 1.078 415 F HN 0.022 nan 8.300 nan 0.000 0.546 416 Q N 0.256 120.161 119.800 0.176 0.000 2.050 416 Q HA -0.254 4.084 4.340 -0.002 0.000 0.202 416 Q C 2.275 178.276 176.000 0.001 0.000 0.980 416 Q CA 1.694 57.542 55.803 0.074 0.000 0.840 416 Q CB -0.531 28.239 28.738 0.053 0.000 0.898 416 Q HN 0.532 nan 8.270 nan 0.000 0.424 417 Q N -0.350 119.421 119.800 -0.048 0.000 2.124 417 Q HA -0.130 4.209 4.340 -0.002 0.000 0.202 417 Q C 1.894 177.857 176.000 -0.060 0.000 0.977 417 Q CA 1.561 57.245 55.803 -0.198 0.000 0.850 417 Q CB -0.276 28.291 28.738 -0.284 0.000 0.901 417 Q HN 0.381 nan 8.270 nan 0.000 0.429 418 G N 0.747 109.564 108.800 0.029 0.000 2.433 418 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.216 418 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.216 418 G C 0.939 175.861 174.900 0.038 0.000 1.186 418 G CA 0.983 46.115 45.100 0.054 0.000 0.779 418 G HN 0.401 nan 8.290 nan 0.000 0.543 419 D N 0.734 121.145 120.400 0.019 0.000 2.149 419 D HA -0.076 4.563 4.640 -0.002 0.000 0.198 419 D C 2.412 178.744 176.300 0.052 0.000 0.990 419 D CA 0.882 54.893 54.000 0.018 0.000 0.839 419 D CB -0.149 40.658 40.800 0.012 0.000 0.948 419 D HN 0.329 nan 8.370 nan 0.000 0.460 420 K N 0.451 120.888 120.400 0.063 0.000 2.097 420 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 420 K C 2.053 178.772 176.600 0.198 0.000 1.050 420 K CA 0.767 57.126 56.287 0.119 0.000 0.938 420 K CB 0.001 32.558 32.500 0.095 0.000 0.718 420 K HN 0.237 nan 8.250 nan 0.000 0.442 421 E N 0.364 120.695 120.200 0.218 0.000 2.106 421 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 421 E C 2.124 178.788 176.600 0.108 0.000 0.984 421 E CA 0.730 57.256 56.400 0.211 0.000 0.806 421 E CB 0.075 29.896 29.700 0.201 0.000 0.750 421 E HN 0.173 nan 8.360 nan 0.000 0.458 422 R N 1.031 121.583 120.500 0.085 0.000 2.066 422 R HA -0.138 4.201 4.340 -0.002 0.000 0.232 422 R C 2.012 178.347 176.300 0.059 0.000 1.131 422 R CA 1.355 57.493 56.100 0.063 0.000 0.955 422 R CB 0.054 30.389 30.300 0.059 0.000 0.851 422 R HN 0.107 nan 8.270 nan 0.000 0.432 423 E N -0.173 120.066 120.200 0.065 0.000 2.130 423 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 423 E C 1.656 178.285 176.600 0.049 0.000 0.998 423 E CA 1.341 57.774 56.400 0.056 0.000 0.806 423 E CB 0.077 29.815 29.700 0.063 0.000 0.738 423 E HN 0.271 nan 8.360 nan 0.000 0.459 424 R N -0.718 119.815 120.500 0.056 0.000 2.334 424 R HA 0.117 4.456 4.340 -0.002 0.000 0.220 424 R C 0.752 177.060 176.300 0.013 0.000 0.917 424 R CA 0.428 56.546 56.100 0.030 0.000 1.073 424 R CB 0.628 30.941 30.300 0.021 0.000 1.056 424 R HN 0.169 nan 8.270 nan 0.000 0.506 425 G N 1.986 110.799 108.800 0.022 0.000 2.273 425 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.280 425 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.280 425 G C 0.020 174.923 174.900 0.006 0.000 1.047 425 G CA 0.327 45.435 45.100 0.013 0.000 0.869 425 G HN 0.196 nan 8.290 nan 0.000 0.502 426 M N -0.360 119.248 119.600 0.013 0.000 2.528 426 M HA 0.452 4.931 4.480 -0.002 0.000 0.318 426 M C 0.478 176.790 176.300 0.020 0.000 1.195 426 M CA -0.766 54.536 55.300 0.004 0.000 1.000 426 M CB 1.227 33.823 32.600 -0.006 0.000 1.615 426 M HN 0.223 nan 8.290 nan 0.000 0.469 427 E N 1.663 121.871 120.200 0.013 0.000 2.384 427 E HA 0.160 4.509 4.350 -0.002 0.000 0.266 427 E C -0.802 175.819 176.600 0.035 0.000 1.012 427 E CA -0.167 56.246 56.400 0.021 0.000 0.901 427 E CB 0.543 30.250 29.700 0.013 0.000 0.967 427 E HN 0.297 nan 8.360 nan 0.000 0.435 428 I N 2.090 122.685 120.570 0.040 0.000 2.428 428 I HA 0.025 4.194 4.170 -0.002 0.000 0.289 428 I C 0.229 176.372 176.117 0.044 0.000 1.019 428 I CA -0.430 60.899 61.300 0.049 0.000 1.351 428 I CB 1.074 39.101 38.000 0.045 0.000 1.412 428 I HN 0.383 nan 8.210 nan 0.000 0.513 429 S N 8.167 123.893 115.700 0.043 0.000 2.429 429 S HA 0.139 4.608 4.470 -0.002 0.000 0.292 429 S C -1.481 173.151 174.600 0.052 0.000 1.183 429 S CA -0.885 57.333 58.200 0.030 0.000 1.088 429 S CB 0.125 63.322 63.200 -0.006 0.000 1.018 429 S HN 0.468 nan 8.310 nan 0.000 0.511 430 P HA -0.131 nan 4.420 nan 0.000 0.221 430 P C 0.450 177.818 177.300 0.113 0.000 1.141 430 P CA 1.219 64.363 63.100 0.073 0.000 0.794 430 P CB 0.168 31.904 31.700 0.060 0.000 0.764 434 K N 1.229 121.059 120.400 -0.949 0.000 2.293 434 K HA -0.198 4.121 4.320 -0.002 0.000 0.204 434 K C 1.137 177.258 176.600 -0.798 0.000 1.045 434 K CA 1.240 56.531 56.287 -1.660 0.000 0.933 434 K CB -0.164 31.505 32.500 -1.385 0.000 0.736 434 K HN 0.358 nan 8.250 nan 0.000 0.463 435 H N 0.445 119.312 119.070 -0.339 0.000 2.462 435 H HA 0.019 4.575 4.556 0.000 0.000 0.292 435 H C 1.612 176.868 175.328 -0.120 0.000 1.049 435 H CA 1.776 57.716 56.048 -0.181 0.000 1.334 435 H CB 0.142 29.839 29.762 -0.109 0.000 1.404 435 H HN 0.635 nan 8.280 nan 0.000 0.544 436 T N -2.581 111.969 114.554 -0.007 0.000 2.989 436 T HA 0.414 4.763 4.350 -0.002 0.000 0.250 436 T C 1.220 175.940 174.700 0.033 0.000 0.981 436 T CA 0.198 62.312 62.100 0.022 0.000 0.980 436 T CB -0.063 68.829 68.868 0.040 0.000 1.133 436 T HN 0.283 nan 8.240 nan 0.000 0.489 437 A N 2.325 125.169 122.820 0.042 0.000 2.491 437 A HA 0.551 4.870 4.320 -0.002 0.000 0.261 437 A C 0.604 178.292 177.584 0.174 0.000 1.101 437 A CA -0.249 51.873 52.037 0.142 0.000 0.772 437 A CB -0.163 19.008 19.000 0.284 0.000 1.043 437 A HN 0.413 nan 8.150 nan 0.000 0.501 438 S N 2.668 118.446 115.700 0.130 0.000 2.505 438 S HA 0.224 4.692 4.470 -0.002 0.000 0.276 438 S C 1.261 175.936 174.600 0.124 0.000 1.274 438 S CA -0.491 57.780 58.200 0.118 0.000 1.053 438 S CB 0.453 63.701 63.200 0.080 0.000 0.919 438 S HN 0.595 nan 8.310 nan 0.000 0.490 439 V N 5.407 125.397 119.914 0.127 0.000 2.307 439 V HA -0.076 4.043 4.120 -0.002 0.000 0.245 439 V C 2.244 178.340 176.094 0.003 0.000 1.045 439 V CA 1.908 64.238 62.300 0.051 0.000 1.024 439 V CB -0.974 30.884 31.823 0.058 0.000 0.651 439 V HN 0.779 nan 8.190 nan 0.000 0.449 440 E N 0.621 120.864 120.200 0.072 0.000 2.012 440 E HA -0.220 4.128 4.350 -0.002 0.000 0.197 440 E C 2.199 178.821 176.600 0.038 0.000 1.007 440 E CA 1.399 57.869 56.400 0.117 0.000 0.816 440 E CB -0.423 29.352 29.700 0.127 0.000 0.762 440 E HN 0.455 nan 8.360 nan 0.000 0.451 441 K N 0.330 120.762 120.400 0.054 0.000 2.160 441 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 441 K C 2.305 178.942 176.600 0.062 0.000 1.047 441 K CA 1.395 57.719 56.287 0.060 0.000 0.930 441 K CB -0.182 32.358 32.500 0.068 0.000 0.720 441 K HN 0.005 nan 8.250 nan 0.000 0.450 442 S N 0.755 116.478 115.700 0.037 0.000 2.383 442 S HA -0.100 4.369 4.470 -0.002 0.000 0.227 442 S C 1.820 176.433 174.600 0.021 0.000 1.026 442 S CA 0.898 59.117 58.200 0.032 0.000 0.981 442 S CB -0.017 63.179 63.200 -0.006 0.000 0.818 442 S HN 0.269 nan 8.310 nan 0.000 0.472 443 Q N 0.758 120.510 119.800 -0.080 0.000 2.123 443 Q HA 0.021 4.360 4.340 -0.002 0.000 0.199 443 Q C 2.433 178.484 176.000 0.085 0.000 0.966 443 Q CA 0.858 56.621 55.803 -0.066 0.000 0.845 443 Q CB -0.719 27.665 28.738 -0.589 0.000 0.907 443 Q HN 0.433 nan 8.270 nan 0.000 0.439 444 V N 0.334 120.279 119.914 0.052 0.000 2.261 444 V HA -0.193 3.925 4.120 -0.002 0.000 0.246 444 V C 2.349 178.485 176.094 0.070 0.000 1.047 444 V CA 2.015 64.364 62.300 0.080 0.000 1.015 444 V CB -1.346 30.521 31.823 0.074 0.000 0.642 444 V HN 0.417 nan 8.190 nan 0.000 0.446 445 G N -0.931 107.947 108.800 0.130 0.000 2.442 445 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.219 445 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.219 445 G C 1.535 176.616 174.900 0.302 0.000 1.141 445 G CA 0.979 46.217 45.100 0.230 0.000 0.763 445 G HN 0.446 nan 8.290 nan 0.000 0.554 446 F N 1.340 121.343 119.950 0.088 0.000 2.113 446 F HA 0.083 4.609 4.527 -0.002 0.000 0.297 446 F C 2.442 178.283 175.800 0.068 0.000 1.103 446 F CA 0.675 58.724 58.000 0.082 0.000 1.248 446 F CB -0.353 38.668 39.000 0.035 0.000 0.999 446 F HN 0.108 nan 8.300 nan 0.000 0.475 447 I N 0.166 120.725 120.570 -0.018 0.000 2.202 447 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 447 I C 2.007 178.070 176.117 -0.089 0.000 1.091 447 I CA 1.549 62.781 61.300 -0.114 0.000 1.368 447 I CB -0.557 37.442 38.000 -0.002 0.000 1.058 447 I HN 0.021 nan 8.210 nan 0.000 0.410 448 D N -0.095 120.204 120.400 -0.168 0.000 2.178 448 D HA -0.176 4.463 4.640 -0.002 0.000 0.201 448 D C 1.824 177.897 176.300 -0.378 0.000 0.980 448 D CA 1.696 55.480 54.000 -0.359 0.000 0.842 448 D CB -0.136 40.300 40.800 -0.606 0.000 0.948 448 D HN 0.472 nan 8.370 nan 0.000 0.472 449 Y N -0.824 119.519 120.300 0.072 0.000 2.481 449 Y HA 0.175 4.724 4.550 -0.002 0.000 0.258 449 Y C 1.954 177.921 175.900 0.111 0.000 1.103 449 Y CA -0.189 57.969 58.100 0.097 0.000 1.287 449 Y CB 0.872 39.399 38.460 0.112 0.000 1.108 449 Y HN -0.109 nan 8.280 nan 0.000 0.529 450 I N -2.310 118.342 120.570 0.137 0.000 3.746 450 I HA -0.012 4.156 4.170 -0.002 0.000 0.262 450 I C 1.768 177.843 176.117 -0.070 0.000 1.153 450 I CA 0.511 61.833 61.300 0.035 0.000 1.395 450 I CB -0.671 37.272 38.000 -0.095 0.000 1.589 450 I HN -0.135 nan 8.210 nan 0.000 0.441 451 V N 0.944 120.687 119.914 -0.284 0.000 2.453 451 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 451 V C 2.492 178.645 176.094 0.098 0.000 1.048 451 V CA 2.088 64.278 62.300 -0.182 0.000 1.049 451 V CB -1.096 30.487 31.823 -0.400 0.000 0.672 451 V HN 0.452 nan 8.190 nan 0.000 0.457 452 H N 1.086 120.152 119.070 -0.007 0.000 2.333 452 H HA -0.059 4.496 4.556 -0.002 0.000 0.302 452 H C -0.125 175.261 175.328 0.098 0.000 1.075 452 H CA 1.840 57.922 56.048 0.058 0.000 1.348 452 H CB -0.901 28.860 29.762 -0.002 0.000 1.393 452 H HN 0.303 nan 8.280 nan 0.000 0.509 453 P HA -0.186 nan 4.420 nan 0.000 0.216 453 P C 1.533 178.902 177.300 0.114 0.000 1.150 453 P CA 1.181 64.391 63.100 0.184 0.000 0.843 453 P CB -0.031 31.782 31.700 0.188 0.000 0.787 454 L N -2.347 118.937 121.223 0.102 0.000 2.044 454 L HA 0.019 4.358 4.340 -0.002 0.000 0.205 454 L C 2.128 178.957 176.870 -0.068 0.000 1.075 454 L CA 1.634 56.475 54.840 0.003 0.000 0.747 454 L CB -1.165 40.854 42.059 -0.067 0.000 0.903 454 L HN -0.077 nan 8.230 nan 0.000 0.435 455 W N 0.334 121.611 121.300 -0.039 0.000 2.418 455 W HA -0.099 4.560 4.660 -0.002 0.000 0.292 455 W C 2.606 179.085 176.519 -0.068 0.000 1.213 455 W CA 1.256 58.572 57.345 -0.047 0.000 1.283 455 W CB -0.055 29.321 29.460 -0.140 0.000 1.119 455 W HN 0.276 nan 8.180 nan 0.000 0.542 456 E N -0.307 119.914 120.200 0.035 0.000 2.160 456 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 456 E C 1.673 178.294 176.600 0.034 0.000 0.991 456 E CA 1.848 58.226 56.400 -0.037 0.000 0.810 456 E CB -0.103 29.560 29.700 -0.061 0.000 0.742 456 E HN 0.114 nan 8.360 nan 0.000 0.466 457 T N 0.484 115.070 114.554 0.054 0.000 2.851 457 T HA -0.131 4.218 4.350 -0.002 0.000 0.262 457 T C 1.190 175.911 174.700 0.036 0.000 1.043 457 T CA 0.947 63.068 62.100 0.036 0.000 1.140 457 T CB -0.395 68.494 68.868 0.036 0.000 0.872 457 T HN 0.440 nan 8.240 nan 0.000 0.446 458 W N 2.175 123.422 121.300 -0.087 0.000 2.402 458 W HA 0.001 4.660 4.660 -0.002 0.000 0.286 458 W C 2.275 178.781 176.519 -0.020 0.000 1.221 458 W CA 1.015 58.298 57.345 -0.104 0.000 1.257 458 W CB -0.381 28.909 29.460 -0.285 0.000 1.120 458 W HN 0.277 nan 8.180 nan 0.000 0.551 459 A N 0.648 123.533 122.820 0.108 0.000 1.969 459 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 459 A C 1.570 179.094 177.584 -0.100 0.000 1.169 459 A CA 2.047 54.090 52.037 0.010 0.000 0.635 459 A CB -0.832 18.200 19.000 0.052 0.000 0.810 459 A HN 0.210 nan 8.150 nan 0.000 0.445 460 D N -0.611 119.733 120.400 -0.093 0.000 2.149 460 D HA -0.077 4.561 4.640 -0.002 0.000 0.201 460 D C 1.827 178.027 176.300 -0.166 0.000 0.972 460 D CA 1.043 54.982 54.000 -0.102 0.000 0.835 460 D CB -0.297 40.465 40.800 -0.064 0.000 0.966 460 D HN 0.393 nan 8.370 nan 0.000 0.476 461 L N 0.606 121.679 121.223 -0.250 0.000 2.083 461 L HA -0.091 4.247 4.340 -0.002 0.000 0.209 461 L C 1.700 178.347 176.870 -0.371 0.000 1.083 461 L CA 1.280 55.927 54.840 -0.322 0.000 0.752 461 L CB -0.057 41.747 42.059 -0.426 0.000 0.899 461 L HN 0.072 nan 8.230 nan 0.000 0.433 462 V N -1.848 117.793 119.914 -0.456 0.000 3.483 462 V HA 0.191 4.310 4.120 -0.002 0.000 0.301 462 V C 0.828 176.798 176.094 -0.207 0.000 1.389 462 V CA -0.060 62.019 62.300 -0.368 0.000 1.101 462 V CB -1.361 30.170 31.823 -0.487 0.000 0.971 462 V HN 0.650 nan 8.190 nan 0.000 0.434 463 Q N 2.415 122.114 119.800 -0.167 0.000 2.326 463 Q HA 0.122 4.461 4.340 -0.002 0.000 0.314 463 Q C -1.653 174.296 176.000 -0.086 0.000 1.091 463 Q CA -0.037 55.702 55.803 -0.105 0.000 0.974 463 Q CB 0.350 29.038 28.738 -0.083 0.000 1.220 463 Q HN 0.427 nan 8.270 nan 0.000 0.398 464 P HA 0.118 nan 4.420 nan 0.000 0.259 464 P C -0.610 176.656 177.300 -0.057 0.000 1.530 464 P CA -0.145 62.920 63.100 -0.058 0.000 1.022 464 P CB 0.431 32.104 31.700 -0.045 0.000 1.514 465 D N 1.331 121.694 120.400 -0.061 0.000 2.144 465 D HA -0.099 4.540 4.640 -0.002 0.000 0.199 465 D C 1.549 177.813 176.300 -0.060 0.000 0.984 465 D CA 1.230 55.200 54.000 -0.050 0.000 0.834 465 D CB -0.358 40.423 40.800 -0.033 0.000 0.955 465 D HN 0.227 nan 8.370 nan 0.000 0.465 466 A N 0.577 123.371 122.820 -0.044 0.000 2.370 466 A HA 0.019 4.338 4.320 -0.002 0.000 0.238 466 A C 1.815 179.341 177.584 -0.097 0.000 1.289 466 A CA 0.029 52.030 52.037 -0.059 0.000 0.885 466 A CB 0.051 19.117 19.000 0.111 0.000 0.961 466 A HN -0.072 nan 8.150 nan 0.000 0.499 467 Q N 1.249 120.999 119.800 -0.083 0.000 2.030 467 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 467 Q C 1.159 177.098 176.000 -0.102 0.000 0.986 467 Q CA 2.384 58.142 55.803 -0.074 0.000 0.843 467 Q CB -0.311 28.395 28.738 -0.053 0.000 0.904 467 Q HN 0.624 nan 8.270 nan 0.000 0.420 468 D N -0.223 120.107 120.400 -0.116 0.000 2.149 468 D HA -0.197 4.442 4.640 -0.002 0.000 0.194 468 D C 1.983 178.177 176.300 -0.177 0.000 1.001 468 D CA 1.543 55.469 54.000 -0.122 0.000 0.849 468 D CB -0.301 40.430 40.800 -0.115 0.000 0.939 468 D HN 0.379 nan 8.370 nan 0.000 0.449 469 I N 0.130 120.519 120.570 -0.302 0.000 2.226 469 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 469 I C 2.401 178.322 176.117 -0.327 0.000 1.100 469 I CA 0.455 61.494 61.300 -0.436 0.000 1.374 469 I CB -0.124 37.429 38.000 -0.744 0.000 1.057 469 I HN -0.027 nan 8.210 nan 0.000 0.413 470 L N 0.570 121.650 121.223 -0.239 0.000 2.083 470 L HA -0.248 4.091 4.340 -0.002 0.000 0.209 470 L C 2.013 178.830 176.870 -0.088 0.000 1.083 470 L CA 1.928 56.670 54.840 -0.164 0.000 0.752 470 L CB -0.664 41.332 42.059 -0.106 0.000 0.899 470 L HN 0.219 nan 8.230 nan 0.000 0.433 471 D N -1.453 118.903 120.400 -0.073 0.000 2.097 471 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 471 D C 2.039 178.327 176.300 -0.020 0.000 0.984 471 D CA 1.833 55.816 54.000 -0.028 0.000 0.826 471 D CB -0.268 40.516 40.800 -0.028 0.000 0.973 471 D HN 0.328 nan 8.370 nan 0.000 0.460 472 T N 1.596 116.120 114.554 -0.050 0.000 2.720 472 T HA -0.165 4.184 4.350 -0.002 0.000 0.268 472 T C 1.944 176.634 174.700 -0.016 0.000 1.037 472 T CA 0.577 62.661 62.100 -0.027 0.000 1.144 472 T CB -0.342 68.503 68.868 -0.039 0.000 0.864 472 T HN 0.026 nan 8.240 nan 0.000 0.444 473 L N 1.253 122.437 121.223 -0.065 0.000 2.083 473 L HA -0.003 4.336 4.340 -0.002 0.000 0.209 473 L C 2.421 179.324 176.870 0.056 0.000 1.083 473 L CA 1.780 56.586 54.840 -0.056 0.000 0.752 473 L CB -0.636 41.350 42.059 -0.121 0.000 0.899 473 L HN 0.273 nan 8.230 nan 0.000 0.433 474 E N -0.822 119.423 120.200 0.075 0.000 2.047 474 E HA -0.214 4.135 4.350 -0.002 0.000 0.191 474 E C 1.628 178.293 176.600 0.108 0.000 0.987 474 E CA 1.361 57.822 56.400 0.101 0.000 0.799 474 E CB -0.002 29.751 29.700 0.089 0.000 0.752 474 E HN 0.560 nan 8.360 nan 0.000 0.449 475 D N 0.604 121.062 120.400 0.097 0.000 2.117 475 D HA -0.161 4.477 4.640 -0.002 0.000 0.197 475 D C 1.690 178.112 176.300 0.204 0.000 0.987 475 D CA 0.776 54.849 54.000 0.122 0.000 0.829 475 D CB -0.521 40.328 40.800 0.081 0.000 0.961 475 D HN 0.167 nan 8.370 nan 0.000 0.460 476 N N 0.833 119.661 118.700 0.214 0.000 2.120 476 N HA -0.142 4.597 4.740 -0.002 0.000 0.188 476 N C 1.778 177.597 175.510 0.515 0.000 1.024 476 N CA 0.520 53.800 53.050 0.382 0.000 0.852 476 N CB -0.294 38.397 38.487 0.340 0.000 1.003 476 N HN 0.193 nan 8.380 nan 0.000 0.424 477 R N 1.124 121.829 120.500 0.340 0.000 2.073 477 R HA -0.054 4.285 4.340 -0.002 0.000 0.234 477 R C 1.228 177.689 176.300 0.269 0.000 1.134 477 R CA 1.345 57.625 56.100 0.300 0.000 0.952 477 R CB -0.302 30.090 30.300 0.154 0.000 0.850 477 R HN 0.166 nan 8.270 nan 0.000 0.433 478 N N -0.061 118.766 118.700 0.212 0.000 2.166 478 N HA -0.183 4.556 4.740 -0.002 0.000 0.186 478 N C 1.141 176.754 175.510 0.171 0.000 1.019 478 N CA 1.332 54.476 53.050 0.157 0.000 0.856 478 N CB -0.511 38.051 38.487 0.124 0.000 0.993 478 N HN 0.318 nan 8.380 nan 0.000 0.426 479 W N 0.464 121.808 121.300 0.074 0.000 2.355 479 W HA -0.147 4.513 4.660 -0.000 0.000 0.309 479 W C 1.679 178.189 176.519 -0.014 0.000 1.206 479 W CA 1.204 58.546 57.345 -0.006 0.000 1.284 479 W CB -0.728 28.686 29.460 -0.077 0.000 1.145 479 W HN 0.075 nan 8.180 nan 0.000 0.502 480 Y N 0.336 120.714 120.300 0.130 0.000 2.242 480 Y HA -0.262 4.286 4.550 -0.002 0.000 0.291 480 Y C 2.639 178.444 175.900 -0.157 0.000 1.137 480 Y CA 2.305 60.369 58.100 -0.061 0.000 1.181 480 Y CB -1.148 37.411 38.460 0.164 0.000 0.989 480 Y HN 0.042 nan 8.280 nan 0.000 0.527 481 Q N 0.326 120.180 119.800 0.090 0.000 2.224 481 Q HA -0.136 4.203 4.340 -0.002 0.000 0.203 481 Q C 2.119 178.072 176.000 -0.078 0.000 0.970 481 Q CA 1.733 57.546 55.803 0.016 0.000 0.865 481 Q CB -0.381 28.380 28.738 0.039 0.000 0.922 481 Q HN 0.433 nan 8.270 nan 0.000 0.445 482 S N -1.126 114.470 115.700 -0.174 0.000 2.453 482 S HA -0.048 4.421 4.470 -0.002 0.000 0.231 482 S C 1.562 175.974 174.600 -0.314 0.000 1.005 482 S CA 0.653 58.716 58.200 -0.228 0.000 0.949 482 S CB -0.136 62.915 63.200 -0.249 0.000 0.774 482 S HN 0.291 nan 8.310 nan 0.000 0.510 483 M N 1.278 120.610 119.600 -0.445 0.000 2.686 483 M HA 0.385 4.864 4.480 -0.002 0.000 0.246 483 M C -0.041 176.156 176.300 -0.171 0.000 1.096 483 M CA 0.051 55.117 55.300 -0.390 0.000 1.076 483 M CB -1.165 31.107 32.600 -0.546 0.000 1.504 483 M HN 0.353 nan 8.290 nan 0.000 0.524 484 I N 0.222 120.726 120.570 -0.111 0.000 2.377 484 I HA 0.296 4.464 4.170 -0.002 0.000 0.293 484 I C -1.701 174.390 176.117 -0.043 0.000 0.987 484 I CA -1.844 59.426 61.300 -0.049 0.000 1.185 484 I CB 0.887 38.879 38.000 -0.014 0.000 1.341 484 I HN 0.024 nan 8.210 nan 0.000 0.455 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 485 P CB 0.000 31.692 31.700 -0.014 0.000 0.726