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 1xn0_1_A 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 KLLQEEHXDI 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 0.000 176.518 176.600 -0.137 0.000 1.382 163 E CA 0.000 56.349 56.400 -0.086 0.000 0.976 163 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 164 D N 0.108 120.371 120.400 -0.229 0.000 2.249 164 D HA 0.007 4.611 4.640 -0.061 0.000 0.205 164 D C 1.513 177.611 176.300 -0.336 0.000 0.962 164 D CA 0.835 54.680 54.000 -0.258 0.000 0.860 164 D CB -0.008 40.610 40.800 -0.303 0.000 0.955 164 D HN 0.253 nan 8.370 nan 0.000 0.505 165 H N 0.322 119.180 119.070 -0.353 0.000 2.428 165 H HA -0.045 4.475 4.556 -0.061 0.000 0.296 165 H C 2.129 177.189 175.328 -0.446 0.000 1.062 165 H CA 0.429 56.151 56.048 -0.542 0.000 1.350 165 H CB -0.002 29.050 29.762 -1.183 0.000 1.403 165 H HN 0.138 nan 8.280 nan 0.000 0.533 166 L N 0.949 122.025 121.223 -0.245 0.000 2.027 166 L HA -0.007 4.296 4.340 -0.061 0.000 0.206 166 L C 2.521 179.403 176.870 0.021 0.000 1.074 166 L CA 1.829 56.671 54.840 0.004 0.000 0.745 166 L CB -0.857 41.243 42.059 0.068 0.000 0.898 166 L HN 0.126 nan 8.230 nan 0.000 0.433 167 A N -0.416 122.391 122.820 -0.020 0.000 1.933 167 A HA -0.262 4.022 4.320 -0.061 0.000 0.218 167 A C 2.437 180.021 177.584 0.001 0.000 1.175 167 A CA 1.952 53.988 52.037 -0.002 0.000 0.628 167 A CB -0.642 18.347 19.000 -0.018 0.000 0.814 167 A HN 0.550 nan 8.150 nan 0.000 0.444 168 K N -0.357 120.030 120.400 -0.020 0.000 2.026 168 K HA -0.221 4.062 4.320 -0.061 0.000 0.208 168 K C 1.998 178.622 176.600 0.041 0.000 1.048 168 K CA 1.789 58.078 56.287 0.003 0.000 0.929 168 K CB -0.169 32.327 32.500 -0.006 0.000 0.713 168 K HN 0.326 nan 8.250 nan 0.000 0.439 169 E N 0.998 121.237 120.200 0.065 0.000 2.051 169 E HA -0.136 4.177 4.350 -0.061 0.000 0.192 169 E C 1.803 178.451 176.600 0.080 0.000 0.991 169 E CA 1.380 57.837 56.400 0.095 0.000 0.799 169 E CB -0.218 29.573 29.700 0.152 0.000 0.748 169 E HN 0.398 nan 8.360 nan 0.000 0.449 170 L N 0.543 121.810 121.223 0.074 0.000 2.549 170 L HA -0.092 4.211 4.340 -0.061 0.000 0.229 170 L C 2.032 178.940 176.870 0.062 0.000 1.158 170 L CA 0.736 55.617 54.840 0.068 0.000 0.842 170 L CB -0.342 41.757 42.059 0.067 0.000 0.952 170 L HN 0.191 nan 8.230 nan 0.000 0.452 171 E N 0.129 120.361 120.200 0.054 0.000 2.204 171 E HA -0.199 4.114 4.350 -0.061 0.000 0.195 171 E C 0.699 177.338 176.600 0.064 0.000 0.990 171 E CA 0.960 57.391 56.400 0.051 0.000 0.821 171 E CB 0.059 29.783 29.700 0.040 0.000 0.750 171 E HN 0.446 nan 8.360 nan 0.000 0.477 172 D N 0.339 120.782 120.400 0.071 0.000 2.352 172 D HA -0.018 4.585 4.640 -0.061 0.000 0.236 172 D C 1.371 177.734 176.300 0.104 0.000 1.148 172 D CA -0.012 54.038 54.000 0.085 0.000 0.844 172 D CB 0.249 41.097 40.800 0.080 0.000 0.933 172 D HN 0.081 nan 8.370 nan 0.000 0.507 173 L N 1.015 122.303 121.223 0.108 0.000 2.043 173 L HA -0.177 4.127 4.340 -0.061 0.000 0.212 173 L C 1.100 178.107 176.870 0.229 0.000 1.075 173 L CA 1.684 56.605 54.840 0.134 0.000 0.752 173 L CB -0.277 41.844 42.059 0.103 0.000 0.891 173 L HN -0.059 nan 8.230 nan 0.000 0.432 174 N N -0.239 118.589 118.700 0.213 0.000 2.370 174 N HA 0.067 4.771 4.740 -0.061 0.000 0.198 174 N C -0.377 175.223 175.510 0.149 0.000 1.156 174 N CA 0.321 53.486 53.050 0.191 0.000 0.839 174 N CB 0.083 38.651 38.487 0.134 0.000 0.989 174 N HN 0.473 nan 8.380 nan 0.000 0.468 175 K N -1.192 119.309 120.400 0.169 0.000 2.267 175 K HA 0.191 4.475 4.320 -0.061 0.000 0.246 175 K C 0.180 176.933 176.600 0.255 0.000 0.954 175 K CA -0.825 55.576 56.287 0.190 0.000 0.824 175 K CB 1.951 34.537 32.500 0.145 0.000 1.167 175 K HN 0.009 nan 8.250 nan 0.000 0.431 176 W N 1.556 122.879 121.300 0.038 0.000 2.425 176 W HA -0.072 4.526 4.660 -0.103 0.000 0.277 176 W C 1.035 177.577 176.519 0.038 0.000 1.231 176 W CA 1.465 58.827 57.345 0.029 0.000 1.248 176 W CB 0.352 29.813 29.460 0.003 0.000 1.117 176 W HN 0.897 nan 8.180 nan 0.000 0.568 177 G N 0.903 109.805 108.800 0.170 0.000 2.848 177 G HA2 -0.042 3.882 3.960 -0.061 0.000 0.208 177 G HA3 -0.042 3.882 3.960 -0.061 0.000 0.208 177 G C 0.357 175.287 174.900 0.050 0.000 1.152 177 G CA -0.439 44.712 45.100 0.084 0.000 0.789 177 G HN 0.095 nan 8.290 nan 0.000 0.531 178 L N 0.653 121.904 121.223 0.046 0.000 2.514 178 L HA 0.193 4.496 4.340 -0.061 0.000 0.280 178 L C -0.150 176.737 176.870 0.029 0.000 1.223 178 L CA -0.209 54.657 54.840 0.043 0.000 0.864 178 L CB 0.665 42.753 42.059 0.048 0.000 1.118 178 L HN -0.000 nan 8.230 nan 0.000 0.494 179 N N 4.297 123.028 118.700 0.051 0.000 2.621 179 N HA 0.095 4.799 4.740 -0.061 0.000 0.237 179 N C 0.558 176.094 175.510 0.044 0.000 0.997 179 N CA -0.340 52.753 53.050 0.072 0.000 0.918 179 N CB 0.894 39.431 38.487 0.083 0.000 1.122 179 N HN 0.735 nan 8.380 nan 0.000 0.510 180 I N 3.357 123.913 120.570 -0.023 0.000 2.493 180 I HA -0.044 4.090 4.170 -0.061 0.000 0.254 180 I C 1.132 177.109 176.117 -0.234 0.000 1.160 180 I CA 1.052 62.272 61.300 -0.134 0.000 1.445 180 I CB -0.234 37.662 38.000 -0.173 0.000 1.086 180 I HN 0.437 nan 8.210 nan 0.000 0.433 181 F N 0.451 120.306 119.950 -0.158 0.000 2.134 181 F HA -0.203 4.290 4.527 -0.056 0.000 0.299 181 F C 2.302 177.973 175.800 -0.215 0.000 1.097 181 F CA 1.273 59.137 58.000 -0.227 0.000 1.264 181 F CB -1.009 37.813 39.000 -0.296 0.000 1.001 181 F HN 0.129 nan 8.300 nan 0.000 0.479 182 N N 0.376 119.088 118.700 0.020 0.000 2.120 182 N HA -0.146 4.558 4.740 -0.061 0.000 0.188 182 N C 2.253 177.709 175.510 -0.090 0.000 1.024 182 N CA 1.486 54.489 53.050 -0.078 0.000 0.852 182 N CB -0.903 37.637 38.487 0.088 0.000 1.003 182 N HN 0.320 nan 8.380 nan 0.000 0.424 183 V N 0.170 120.090 119.914 0.012 0.000 2.427 183 V HA -0.055 4.028 4.120 -0.061 0.000 0.248 183 V C 2.069 178.145 176.094 -0.031 0.000 1.051 183 V CA 1.860 64.194 62.300 0.056 0.000 1.048 183 V CB -0.866 30.992 31.823 0.058 0.000 0.666 183 V HN 0.223 nan 8.190 nan 0.000 0.456 184 A N 1.071 123.828 122.820 -0.105 0.000 1.865 184 A HA -0.052 4.231 4.320 -0.061 0.000 0.217 184 A C 2.511 179.991 177.584 -0.173 0.000 1.191 184 A CA 2.295 54.257 52.037 -0.126 0.000 0.623 184 A CB -1.790 17.120 19.000 -0.149 0.000 0.826 184 A HN 0.840 nan 8.150 nan 0.000 0.444 185 G N -1.630 106.987 108.800 -0.304 0.000 2.469 185 G HA2 -0.233 3.690 3.960 -0.061 0.000 0.220 185 G HA3 -0.233 3.690 3.960 -0.061 0.000 0.220 185 G C 1.120 175.761 174.900 -0.432 0.000 1.136 185 G CA 1.325 46.153 45.100 -0.453 0.000 0.759 185 G HN 0.607 nan 8.290 nan 0.000 0.562 186 Y N 0.666 120.922 120.300 -0.072 0.000 2.493 186 Y HA 0.322 4.835 4.550 -0.061 0.000 0.275 186 Y C 1.763 177.605 175.900 -0.096 0.000 1.183 186 Y CA -0.251 57.801 58.100 -0.080 0.000 1.258 186 Y CB 0.083 38.536 38.460 -0.011 0.000 1.108 186 Y HN 0.242 nan 8.280 nan 0.000 0.521 187 S N -2.201 113.492 115.700 -0.011 0.000 2.952 187 S HA 0.159 4.592 4.470 -0.061 0.000 0.251 187 S C -0.287 174.346 174.600 0.055 0.000 1.021 187 S CA -0.354 57.861 58.200 0.024 0.000 1.067 187 S CB -0.572 62.657 63.200 0.048 0.000 1.002 187 S HN 0.470 nan 8.310 nan 0.000 0.574 188 H N 1.765 120.842 119.070 0.012 0.000 2.826 188 H HA -0.141 4.379 4.556 -0.061 0.000 0.306 188 H C 0.357 175.673 175.328 -0.020 0.000 1.235 188 H CA 0.854 56.900 56.048 -0.004 0.000 1.150 188 H CB -1.951 27.811 29.762 -0.000 0.000 1.409 188 H HN 0.688 nan 8.280 nan 0.000 0.420 189 N N 0.070 118.779 118.700 0.015 0.000 2.714 189 N HA -0.205 4.498 4.740 -0.061 0.000 0.252 189 N C -0.088 175.421 175.510 -0.001 0.000 1.014 189 N CA 1.199 54.242 53.050 -0.012 0.000 0.735 189 N CB -0.419 38.060 38.487 -0.014 0.000 0.924 189 N HN 0.596 nan 8.380 nan 0.000 0.540 190 R N -0.047 120.457 120.500 0.007 0.000 2.989 190 R HA 0.178 4.481 4.340 -0.061 0.000 0.340 190 R C -1.505 174.783 176.300 -0.021 0.000 1.205 190 R CA -1.204 54.894 56.100 -0.004 0.000 1.235 190 R CB 0.803 31.113 30.300 0.018 0.000 1.394 190 R HN 0.263 nan 8.270 nan 0.000 0.598 191 P HA -0.219 nan 4.420 nan 0.000 0.216 191 P C 1.233 178.501 177.300 -0.054 0.000 1.153 191 P CA 0.940 64.003 63.100 -0.062 0.000 0.858 191 P CB 0.378 32.009 31.700 -0.115 0.000 0.789 192 L N -0.486 120.685 121.223 -0.086 0.000 2.027 192 L HA -0.008 4.295 4.340 -0.061 0.000 0.206 192 L C 1.170 178.024 176.870 -0.027 0.000 1.074 192 L CA 1.712 56.500 54.840 -0.086 0.000 0.745 192 L CB -1.616 40.348 42.059 -0.159 0.000 0.898 192 L HN -0.097 nan 8.230 nan 0.000 0.433 196 M N -0.251 119.463 119.600 0.191 0.000 2.175 196 M HA -0.118 4.326 4.480 -0.061 0.000 0.264 196 M C 2.187 178.754 176.300 0.444 0.000 1.063 196 M CA 1.979 57.467 55.300 0.313 0.000 1.119 196 M CB -1.076 31.660 32.600 0.226 0.000 1.377 196 M HN 0.431 nan 8.290 nan 0.000 0.415 197 Y N 0.990 121.472 120.300 0.303 0.000 2.200 197 Y HA -0.118 4.394 4.550 -0.063 0.000 0.290 197 Y C 2.396 178.377 175.900 0.135 0.000 1.137 197 Y CA 1.792 60.046 58.100 0.257 0.000 1.163 197 Y CB -0.386 38.215 38.460 0.235 0.000 0.988 197 Y HN 0.201 nan 8.280 nan 0.000 0.518 198 A N 0.222 123.120 122.820 0.129 0.000 1.873 198 A HA -0.161 4.123 4.320 -0.061 0.000 0.215 198 A C 2.282 179.829 177.584 -0.062 0.000 1.186 198 A CA 1.905 53.946 52.037 0.006 0.000 0.616 198 A CB -1.138 17.893 19.000 0.052 0.000 0.823 198 A HN 0.525 nan 8.150 nan 0.000 0.442 199 I N -1.833 118.712 120.570 -0.042 0.000 2.208 199 I HA -0.270 3.864 4.170 -0.061 0.000 0.245 199 I C 2.238 178.318 176.117 -0.061 0.000 1.097 199 I CA 1.431 62.620 61.300 -0.184 0.000 1.363 199 I CB -0.336 37.589 38.000 -0.125 0.000 1.051 199 I HN 0.289 nan 8.210 nan 0.000 0.413 200 F N 0.741 120.582 119.950 -0.181 0.000 2.206 200 F HA -0.149 4.338 4.527 -0.067 0.000 0.298 200 F C 2.683 178.332 175.800 -0.253 0.000 1.090 200 F CA 1.215 59.080 58.000 -0.224 0.000 1.323 200 F CB -0.518 38.219 39.000 -0.437 0.000 1.028 200 F HN 0.069 nan 8.300 nan 0.000 0.492 201 Q N -0.215 119.486 119.800 -0.165 0.000 2.046 201 Q HA -0.237 4.067 4.340 -0.061 0.000 0.200 201 Q C 2.136 178.071 176.000 -0.109 0.000 0.975 201 Q CA 1.669 57.351 55.803 -0.203 0.000 0.836 201 Q CB -0.429 28.118 28.738 -0.319 0.000 0.896 201 Q HN 0.331 nan 8.270 nan 0.000 0.428 202 E N 1.308 121.458 120.200 -0.084 0.000 2.130 202 E HA -0.187 4.127 4.350 -0.061 0.000 0.196 202 E C 1.451 178.049 176.600 -0.004 0.000 0.998 202 E CA 1.445 57.830 56.400 -0.026 0.000 0.806 202 E CB 0.031 29.730 29.700 -0.002 0.000 0.738 202 E HN 0.151 nan 8.360 nan 0.000 0.459 203 R N -0.147 120.334 120.500 -0.030 0.000 2.334 203 R HA 0.086 4.389 4.340 -0.061 0.000 0.216 203 R C -0.009 176.256 176.300 -0.058 0.000 0.905 203 R CA 0.635 56.720 56.100 -0.024 0.000 1.064 203 R CB 0.257 30.531 30.300 -0.043 0.000 1.046 203 R HN 0.186 nan 8.270 nan 0.000 0.508 204 D N 0.411 120.770 120.400 -0.068 0.000 2.945 204 D HA -0.207 4.396 4.640 -0.061 0.000 0.225 204 D C 0.746 177.005 176.300 -0.068 0.000 1.158 204 D CA 0.574 54.534 54.000 -0.067 0.000 0.805 204 D CB -0.866 39.899 40.800 -0.059 0.000 1.098 204 D HN 0.302 nan 8.370 nan 0.000 0.426 205 L N -0.036 121.142 121.223 -0.075 0.000 2.093 205 L HA -0.129 4.175 4.340 -0.061 0.000 0.208 205 L C 2.744 179.695 176.870 0.137 0.000 1.085 205 L CA 0.826 55.667 54.840 0.002 0.000 0.755 205 L CB -0.257 41.644 42.059 -0.264 0.000 0.904 205 L HN 0.205 nan 8.230 nan 0.000 0.435 206 L N -0.358 120.916 121.223 0.084 0.000 2.042 206 L HA -0.235 4.068 4.340 -0.061 0.000 0.210 206 L C 2.617 179.517 176.870 0.051 0.000 1.076 206 L CA 1.494 56.372 54.840 0.063 0.000 0.749 206 L CB -0.574 41.461 42.059 -0.041 0.000 0.893 206 L HN 0.270 nan 8.230 nan 0.000 0.432 207 K N -0.505 119.895 120.400 -0.001 0.000 2.031 207 K HA -0.076 4.208 4.320 -0.061 0.000 0.205 207 K C 2.117 178.679 176.600 -0.063 0.000 1.049 207 K CA 1.651 57.924 56.287 -0.023 0.000 0.939 207 K CB -0.392 32.084 32.500 -0.040 0.000 0.717 207 K HN 0.200 nan 8.250 nan 0.000 0.438 208 T N 0.964 115.434 114.554 -0.140 0.000 2.699 208 T HA -0.138 4.176 4.350 -0.061 0.000 0.268 208 T C 1.045 175.463 174.700 -0.470 0.000 1.036 208 T CA 1.428 63.312 62.100 -0.359 0.000 1.147 208 T CB -0.162 68.376 68.868 -0.549 0.000 0.862 208 T HN 0.082 nan 8.240 nan 0.000 0.446 209 F N 0.617 120.586 119.950 0.031 0.000 2.647 209 F HA 0.429 4.920 4.527 -0.060 0.000 0.300 209 F C 0.738 176.575 175.800 0.061 0.000 1.106 209 F CA -0.891 57.142 58.000 0.056 0.000 1.313 209 F CB -0.279 38.778 39.000 0.096 0.000 1.007 209 F HN -0.138 nan 8.300 nan 0.000 0.536 210 R N 1.201 121.784 120.500 0.139 0.000 3.109 210 R HA -0.199 4.104 4.340 -0.061 0.000 0.241 210 R C -0.647 175.729 176.300 0.126 0.000 0.882 210 R CA 0.371 56.533 56.100 0.103 0.000 0.604 210 R CB -2.125 28.221 30.300 0.078 0.000 1.040 210 R HN 0.329 nan 8.270 nan 0.000 0.480 211 I N 0.504 121.159 120.570 0.140 0.000 2.315 211 I HA 0.068 4.202 4.170 -0.061 0.000 0.291 211 I C 1.123 177.298 176.117 0.097 0.000 1.006 211 I CA -0.294 61.081 61.300 0.125 0.000 1.265 211 I CB 1.684 39.773 38.000 0.149 0.000 1.387 211 I HN 0.139 nan 8.210 nan 0.000 0.475 212 S N 3.793 119.550 115.700 0.094 0.000 2.558 212 S HA 0.018 4.452 4.470 -0.061 0.000 0.288 212 S C 1.335 176.020 174.600 0.142 0.000 1.318 212 S CA -0.141 58.118 58.200 0.098 0.000 1.056 212 S CB 0.929 64.180 63.200 0.084 0.000 0.853 212 S HN 0.685 nan 8.310 nan 0.000 0.505 213 S N 3.061 118.850 115.700 0.149 0.000 2.368 213 S HA -0.087 4.347 4.470 -0.061 0.000 0.224 213 S C 1.318 176.032 174.600 0.190 0.000 1.029 213 S CA 1.329 59.660 58.200 0.219 0.000 0.988 213 S CB -0.468 62.857 63.200 0.208 0.000 0.838 213 S HN 0.815 nan 8.310 nan 0.000 0.462 214 D N 0.949 121.420 120.400 0.118 0.000 2.104 214 D HA -0.070 4.534 4.640 -0.061 0.000 0.194 214 D C 2.101 178.454 176.300 0.088 0.000 0.994 214 D CA 1.366 55.414 54.000 0.080 0.000 0.830 214 D CB -0.891 39.946 40.800 0.062 0.000 0.959 214 D HN 0.300 nan 8.370 nan 0.000 0.452 215 T N 0.338 114.953 114.554 0.101 0.000 2.746 215 T HA -0.159 4.155 4.350 -0.061 0.000 0.267 215 T C 1.713 176.466 174.700 0.090 0.000 1.039 215 T CA 0.767 62.916 62.100 0.082 0.000 1.142 215 T CB -0.437 68.471 68.868 0.066 0.000 0.866 215 T HN 0.142 nan 8.240 nan 0.000 0.444 216 F N 1.466 121.406 119.950 -0.017 0.000 2.146 216 F HA -0.008 4.480 4.527 -0.065 0.000 0.298 216 F C 1.885 177.685 175.800 -0.000 0.000 1.096 216 F CA 0.839 58.810 58.000 -0.048 0.000 1.275 216 F CB -0.207 38.759 39.000 -0.057 0.000 1.008 216 F HN 0.005 nan 8.300 nan 0.000 0.480 217 I N 0.213 120.815 120.570 0.053 0.000 2.252 217 I HA -0.225 3.908 4.170 -0.061 0.000 0.245 217 I C 2.289 178.345 176.117 -0.103 0.000 1.102 217 I CA 1.541 62.798 61.300 -0.071 0.000 1.385 217 I CB -1.855 36.116 38.000 -0.048 0.000 1.064 217 I HN 0.158 nan 8.210 nan 0.000 0.414 218 T N 0.183 114.714 114.554 -0.040 0.000 2.788 218 T HA -0.227 4.087 4.350 -0.061 0.000 0.268 218 T C 1.857 176.520 174.700 -0.063 0.000 1.044 218 T CA 1.319 63.402 62.100 -0.028 0.000 1.139 218 T CB -0.493 68.390 68.868 0.025 0.000 0.867 218 T HN 0.330 nan 8.240 nan 0.000 0.454 219 Y N 1.297 121.479 120.300 -0.197 0.000 2.163 219 Y HA -0.103 4.408 4.550 -0.065 0.000 0.288 219 Y C 2.322 178.069 175.900 -0.255 0.000 1.136 219 Y CA 1.200 59.161 58.100 -0.231 0.000 1.147 219 Y CB -0.212 38.074 38.460 -0.292 0.000 0.987 219 Y HN -0.009 nan 8.280 nan 0.000 0.509 220 M N -0.259 119.223 119.600 -0.197 0.000 2.117 220 M HA -0.241 4.203 4.480 -0.061 0.000 0.262 220 M C 2.220 178.402 176.300 -0.197 0.000 1.065 220 M CA 1.690 56.839 55.300 -0.252 0.000 1.114 220 M CB -1.055 31.293 32.600 -0.420 0.000 1.361 220 M HN 0.469 nan 8.290 nan 0.000 0.408 221 M N -0.891 118.612 119.600 -0.161 0.000 2.175 221 M HA -0.153 4.290 4.480 -0.061 0.000 0.264 221 M C 1.956 178.210 176.300 -0.076 0.000 1.063 221 M CA 1.499 56.741 55.300 -0.096 0.000 1.119 221 M CB -0.542 32.014 32.600 -0.074 0.000 1.377 221 M HN 0.256 nan 8.290 nan 0.000 0.415 222 T N 1.052 115.532 114.554 -0.123 0.000 2.777 222 T HA -0.124 4.189 4.350 -0.061 0.000 0.266 222 T C 1.680 176.369 174.700 -0.019 0.000 1.040 222 T CA 1.079 63.142 62.100 -0.061 0.000 1.141 222 T CB -0.334 68.452 68.868 -0.136 0.000 0.868 222 T HN 0.269 nan 8.240 nan 0.000 0.444 223 L N 1.426 122.469 121.223 -0.300 0.000 2.042 223 L HA -0.078 4.226 4.340 -0.061 0.000 0.210 223 L C 2.475 179.388 176.870 0.071 0.000 1.076 223 L CA 1.998 56.681 54.840 -0.262 0.000 0.749 223 L CB -0.493 41.320 42.059 -0.410 0.000 0.893 223 L HN 0.282 nan 8.230 nan 0.000 0.432 224 E N -0.935 119.305 120.200 0.067 0.000 2.106 224 E HA -0.281 4.033 4.350 -0.061 0.000 0.192 224 E C 1.724 178.427 176.600 0.172 0.000 0.984 224 E CA 1.315 57.803 56.400 0.146 0.000 0.806 224 E CB -0.172 29.536 29.700 0.013 0.000 0.750 224 E HN 0.578 nan 8.360 nan 0.000 0.458 225 D N -1.007 119.456 120.400 0.104 0.000 2.350 225 D HA -0.114 4.490 4.640 -0.061 0.000 0.216 225 D C 1.044 177.351 176.300 0.012 0.000 0.968 225 D CA 0.774 54.802 54.000 0.046 0.000 0.894 225 D CB 0.050 40.838 40.800 -0.019 0.000 0.909 225 D HN 0.320 nan 8.370 nan 0.000 0.520 226 H N -1.934 117.164 119.070 0.047 0.000 2.544 226 H HA 0.143 4.662 4.556 -0.062 0.000 0.269 226 H C -0.191 175.184 175.328 0.077 0.000 0.970 226 H CA 0.245 56.313 56.048 0.033 0.000 1.219 226 H CB 0.064 29.779 29.762 -0.077 0.000 1.421 226 H HN 0.132 nan 8.280 nan 0.000 0.555 227 Y N 0.828 121.219 120.300 0.152 0.000 2.346 227 Y HA 0.072 4.584 4.550 -0.065 0.000 0.330 227 Y C 0.544 176.582 175.900 0.231 0.000 1.178 227 Y CA -0.118 58.051 58.100 0.116 0.000 1.331 227 Y CB 0.428 38.905 38.460 0.029 0.000 1.253 227 Y HN 0.233 nan 8.280 nan 0.000 0.529 228 H N 1.006 120.189 119.070 0.188 0.000 2.668 228 H HA 0.088 4.610 4.556 -0.056 0.000 0.303 228 H C 0.808 176.201 175.328 0.108 0.000 1.074 228 H CA 0.018 56.136 56.048 0.117 0.000 1.406 228 H CB 1.090 30.920 29.762 0.114 0.000 1.442 228 H HN 0.798 nan 8.280 nan 0.000 0.482 229 S N 1.661 117.468 115.700 0.178 0.000 2.453 229 S HA -0.170 4.263 4.470 -0.061 0.000 0.231 229 S C 1.136 175.792 174.600 0.093 0.000 1.005 229 S CA 0.925 59.187 58.200 0.105 0.000 0.949 229 S CB -0.031 63.202 63.200 0.056 0.000 0.774 229 S HN 0.745 nan 8.310 nan 0.000 0.510 230 D N 0.963 121.427 120.400 0.107 0.000 2.325 230 D HA 0.173 4.777 4.640 -0.061 0.000 0.225 230 D C -0.008 176.364 176.300 0.119 0.000 1.096 230 D CA -0.280 53.774 54.000 0.089 0.000 0.844 230 D CB -0.196 40.641 40.800 0.062 0.000 0.925 230 D HN 0.289 nan 8.370 nan 0.000 0.513 231 V N 0.882 120.890 119.914 0.156 0.000 2.435 231 V HA 0.506 4.590 4.120 -0.061 0.000 0.290 231 V C 1.303 177.474 176.094 0.128 0.000 1.030 231 V CA -0.338 62.061 62.300 0.165 0.000 0.881 231 V CB 1.348 33.300 31.823 0.215 0.000 0.983 231 V HN 0.216 nan 8.190 nan 0.000 0.445 232 A N 4.164 127.056 122.820 0.120 0.000 1.898 232 A HA -0.149 4.135 4.320 -0.061 0.000 0.216 232 A C 1.754 179.400 177.584 0.102 0.000 1.181 232 A CA 1.824 53.918 52.037 0.096 0.000 0.620 232 A CB -0.322 18.728 19.000 0.084 0.000 0.819 232 A HN 0.930 nan 8.150 nan 0.000 0.442 233 Y N -0.954 119.325 120.300 -0.035 0.000 2.382 233 Y HA 0.166 4.655 4.550 -0.102 0.000 0.292 233 Y C 1.035 176.786 175.900 -0.248 0.000 1.151 233 Y CA 0.714 58.724 58.100 -0.150 0.000 1.198 233 Y CB 0.210 38.465 38.460 -0.342 0.000 1.195 233 Y HN 0.378 nan 8.280 nan 0.000 0.530 234 H N 1.861 120.950 119.070 0.031 0.000 3.001 234 H HA 0.155 4.672 4.556 -0.064 0.000 0.248 234 H C -0.557 174.794 175.328 0.038 0.000 1.663 234 H CA -0.147 55.844 56.048 -0.095 0.000 1.258 234 H CB -1.080 28.405 29.762 -0.463 0.000 1.547 234 H HN 0.421 nan 8.280 nan 0.000 0.557 235 N N -1.489 117.251 118.700 0.068 0.000 2.643 235 N HA 0.060 4.763 4.740 -0.061 0.000 0.305 235 N C 1.253 176.681 175.510 -0.138 0.000 1.283 235 N CA -0.253 52.848 53.050 0.085 0.000 0.946 235 N CB 0.366 38.882 38.487 0.047 0.000 1.149 235 N HN 0.052 nan 8.380 nan 0.000 0.600 236 S N -1.226 114.339 115.700 -0.225 0.000 2.474 236 S HA -0.104 4.329 4.470 -0.061 0.000 0.235 236 S C 1.546 175.912 174.600 -0.391 0.000 0.997 236 S CA 0.317 58.189 58.200 -0.547 0.000 0.949 236 S CB -0.574 62.442 63.200 -0.307 0.000 0.766 236 S HN 0.477 nan 8.310 nan 0.000 0.517 237 L N 1.558 122.642 121.223 -0.231 0.000 2.056 237 L HA 0.007 4.310 4.340 -0.061 0.000 0.207 237 L C 2.491 179.289 176.870 -0.120 0.000 1.078 237 L CA 2.114 56.844 54.840 -0.182 0.000 0.749 237 L CB -0.845 41.095 42.059 -0.199 0.000 0.901 237 L HN 0.502 nan 8.230 nan 0.000 0.433 238 H N -0.575 118.338 119.070 -0.263 0.000 2.321 238 H HA -0.104 4.405 4.556 -0.078 0.000 0.300 238 H C 2.064 177.217 175.328 -0.292 0.000 1.087 238 H CA 1.811 57.606 56.048 -0.422 0.000 1.319 238 H CB -0.173 29.234 29.762 -0.591 0.000 1.379 238 H HN 0.378 nan 8.280 nan 0.000 0.501 239 A N 1.030 123.584 122.820 -0.442 0.000 1.883 239 A HA -0.115 4.169 4.320 -0.061 0.000 0.217 239 A C 2.661 180.070 177.584 -0.292 0.000 1.186 239 A CA 1.990 53.795 52.037 -0.387 0.000 0.624 239 A CB -1.483 17.152 19.000 -0.607 0.000 0.822 239 A HN 0.653 nan 8.150 nan 0.000 0.444 240 A N -0.109 122.542 122.820 -0.282 0.000 1.940 240 A HA -0.222 4.062 4.320 -0.061 0.000 0.219 240 A C 1.839 179.327 177.584 -0.160 0.000 1.176 240 A CA 2.293 54.225 52.037 -0.175 0.000 0.631 240 A CB -0.687 18.223 19.000 -0.152 0.000 0.814 240 A HN 0.598 nan 8.150 nan 0.000 0.446 241 D N -0.748 119.520 120.400 -0.220 0.000 2.144 241 D HA -0.092 4.511 4.640 -0.061 0.000 0.200 241 D C 1.702 177.840 176.300 -0.270 0.000 0.978 241 D CA 1.433 55.297 54.000 -0.227 0.000 0.833 241 D CB -0.062 40.572 40.800 -0.275 0.000 0.961 241 D HN 0.140 nan 8.370 nan 0.000 0.470 242 V N 0.528 120.233 119.914 -0.348 0.000 2.453 242 V HA -0.095 3.989 4.120 -0.061 0.000 0.247 242 V C 2.526 178.527 176.094 -0.155 0.000 1.048 242 V CA 1.517 63.635 62.300 -0.304 0.000 1.049 242 V CB -0.687 30.880 31.823 -0.427 0.000 0.672 242 V HN 0.340 nan 8.190 nan 0.000 0.457 243 A N -0.834 121.924 122.820 -0.102 0.000 1.873 243 A HA -0.262 4.022 4.320 -0.061 0.000 0.215 243 A C 2.255 179.871 177.584 0.055 0.000 1.186 243 A CA 1.853 53.892 52.037 0.003 0.000 0.616 243 A CB -0.538 18.483 19.000 0.034 0.000 0.823 243 A HN 0.486 nan 8.150 nan 0.000 0.442 244 Q N 0.171 119.984 119.800 0.022 0.000 2.124 244 Q HA -0.131 4.173 4.340 -0.061 0.000 0.202 244 Q C 2.247 178.317 176.000 0.116 0.000 0.977 244 Q CA 1.930 57.781 55.803 0.079 0.000 0.850 244 Q CB -0.201 28.547 28.738 0.017 0.000 0.901 244 Q HN 0.615 nan 8.270 nan 0.000 0.429 245 S N -0.006 115.698 115.700 0.007 0.000 2.368 245 S HA -0.098 4.335 4.470 -0.061 0.000 0.224 245 S C 1.983 176.711 174.600 0.213 0.000 1.029 245 S CA 1.623 59.858 58.200 0.057 0.000 0.988 245 S CB -0.397 62.725 63.200 -0.131 0.000 0.838 245 S HN 0.441 nan 8.310 nan 0.000 0.462 246 T N 0.790 115.408 114.554 0.107 0.000 2.788 246 T HA -0.139 4.175 4.350 -0.061 0.000 0.268 246 T C 1.723 176.504 174.700 0.136 0.000 1.044 246 T CA 1.699 63.849 62.100 0.082 0.000 1.139 246 T CB -0.431 68.450 68.868 0.022 0.000 0.867 246 T HN 0.622 nan 8.240 nan 0.000 0.454 247 H N 0.864 119.984 119.070 0.083 0.000 2.387 247 H HA -0.008 4.506 4.556 -0.068 0.000 0.299 247 H C 1.888 177.291 175.328 0.124 0.000 1.090 247 H CA 1.316 57.417 56.048 0.088 0.000 1.332 247 H CB -0.457 29.354 29.762 0.082 0.000 1.386 247 H HN 0.159 nan 8.280 nan 0.000 0.516 248 V N 0.414 120.344 119.914 0.027 0.000 2.407 248 V HA -0.160 3.924 4.120 -0.061 0.000 0.245 248 V C 2.637 178.779 176.094 0.080 0.000 1.041 248 V CA 1.488 63.809 62.300 0.035 0.000 1.040 248 V CB -0.501 31.505 31.823 0.306 0.000 0.671 248 V HN 0.393 nan 8.190 nan 0.000 0.455 249 L N -0.613 120.701 121.223 0.153 0.000 2.131 249 L HA -0.153 4.150 4.340 -0.061 0.000 0.210 249 L C 2.331 179.316 176.870 0.192 0.000 1.092 249 L CA 1.307 56.245 54.840 0.162 0.000 0.759 249 L CB -0.480 41.631 42.059 0.086 0.000 0.903 249 L HN 0.302 nan 8.230 nan 0.000 0.435 250 L N -1.098 120.202 121.223 0.128 0.000 2.201 250 L HA -0.144 4.160 4.340 -0.061 0.000 0.212 250 L C 2.169 179.124 176.870 0.141 0.000 1.105 250 L CA 0.783 55.720 54.840 0.161 0.000 0.775 250 L CB -0.247 41.868 42.059 0.094 0.000 0.913 250 L HN 0.132 nan 8.230 nan 0.000 0.440 251 S N -1.673 114.057 115.700 0.050 0.000 2.631 251 S HA -0.015 4.419 4.470 -0.061 0.000 0.217 251 S C 0.900 175.526 174.600 0.043 0.000 0.958 251 S CA -0.004 58.210 58.200 0.023 0.000 0.920 251 S CB -0.207 62.965 63.200 -0.048 0.000 0.776 251 S HN 0.333 nan 8.310 nan 0.000 0.517 252 T N 3.440 118.045 114.554 0.085 0.000 2.908 252 T HA 0.069 4.383 4.350 -0.061 0.000 0.301 252 T C -1.674 173.041 174.700 0.026 0.000 1.019 252 T CA -1.313 60.828 62.100 0.068 0.000 1.152 252 T CB 0.651 69.599 68.868 0.133 0.000 0.966 252 T HN 0.023 nan 8.240 nan 0.000 0.540 253 P HA -0.102 nan 4.420 nan 0.000 0.216 253 P C 1.238 178.513 177.300 -0.042 0.000 1.150 253 P CA 1.304 64.391 63.100 -0.020 0.000 0.843 253 P CB -0.016 31.669 31.700 -0.024 0.000 0.787 254 A N -1.002 121.783 122.820 -0.060 0.000 2.019 254 A HA -0.107 4.176 4.320 -0.061 0.000 0.219 254 A C 1.879 179.396 177.584 -0.112 0.000 1.164 254 A CA 1.230 53.209 52.037 -0.097 0.000 0.644 254 A CB -1.336 17.581 19.000 -0.138 0.000 0.805 254 A HN 0.188 nan 8.150 nan 0.000 0.449 255 L N -0.288 120.887 121.223 -0.081 0.000 2.700 255 L HA 0.131 4.434 4.340 -0.061 0.000 0.234 255 L C 0.036 176.831 176.870 -0.126 0.000 1.156 255 L CA -0.408 54.359 54.840 -0.122 0.000 0.946 255 L CB -0.324 41.742 42.059 0.013 0.000 1.216 255 L HN 0.230 nan 8.230 nan 0.000 0.493 256 D N 1.235 121.587 120.400 -0.079 0.000 2.472 256 D HA 0.196 4.800 4.640 -0.061 0.000 0.248 256 D C 1.202 177.451 176.300 -0.085 0.000 1.174 256 D CA 0.984 54.950 54.000 -0.057 0.000 0.883 256 D CB 0.750 41.525 40.800 -0.041 0.000 1.149 256 D HN 0.292 nan 8.370 nan 0.000 0.488 257 A N 2.465 125.249 122.820 -0.061 0.000 2.861 257 A HA -0.228 4.056 4.320 -0.061 0.000 0.261 257 A C 1.602 179.118 177.584 -0.114 0.000 1.351 257 A CA 1.084 53.086 52.037 -0.058 0.000 0.904 257 A CB -1.929 17.043 19.000 -0.047 0.000 1.076 257 A HN 0.475 nan 8.150 nan 0.000 0.729 258 V N -1.649 118.119 119.914 -0.243 0.000 2.649 258 V HA 0.120 4.204 4.120 -0.061 0.000 0.248 258 V C 1.019 176.860 176.094 -0.423 0.000 1.054 258 V CA 1.704 63.748 62.300 -0.426 0.000 1.073 258 V CB -0.379 31.020 31.823 -0.707 0.000 0.699 258 V HN 0.525 nan 8.190 nan 0.000 0.463 259 F N 0.612 120.574 119.950 0.022 0.000 2.425 259 F HA 0.498 4.992 4.527 -0.055 0.000 0.331 259 F C 0.991 176.816 175.800 0.042 0.000 1.085 259 F CA -1.275 56.747 58.000 0.036 0.000 1.028 259 F CB 0.780 39.806 39.000 0.043 0.000 1.177 259 F HN -0.068 nan 8.300 nan 0.000 0.487 260 T N -2.218 112.496 114.554 0.266 0.000 2.766 260 T HA 0.095 4.409 4.350 -0.061 0.000 0.295 260 T C 0.767 175.581 174.700 0.190 0.000 1.024 260 T CA -0.631 61.576 62.100 0.179 0.000 1.018 260 T CB 0.695 69.658 68.868 0.158 0.000 1.002 260 T HN 0.500 nan 8.240 nan 0.000 0.532 261 D N -0.099 120.405 120.400 0.174 0.000 2.178 261 D HA -0.063 4.540 4.640 -0.061 0.000 0.201 261 D C 1.897 178.420 176.300 0.372 0.000 0.980 261 D CA 0.655 54.794 54.000 0.231 0.000 0.842 261 D CB -0.258 40.614 40.800 0.119 0.000 0.948 261 D HN 0.414 nan 8.370 nan 0.000 0.472 262 L N 1.201 122.634 121.223 0.350 0.000 2.141 262 L HA -0.109 4.194 4.340 -0.061 0.000 0.209 262 L C 1.848 178.722 176.870 0.007 0.000 1.094 262 L CA 1.606 56.516 54.840 0.117 0.000 0.763 262 L CB -0.197 41.909 42.059 0.078 0.000 0.908 262 L HN -0.085 nan 8.230 nan 0.000 0.437 263 E N -0.674 119.568 120.200 0.070 0.000 2.158 263 E HA -0.145 4.169 4.350 -0.061 0.000 0.191 263 E C 2.243 178.809 176.600 -0.056 0.000 0.982 263 E CA 1.178 57.585 56.400 0.012 0.000 0.823 263 E CB -0.067 29.673 29.700 0.066 0.000 0.766 263 E HN 0.529 nan 8.360 nan 0.000 0.468 264 I N 0.725 121.301 120.570 0.009 0.000 2.202 264 I HA -0.236 3.897 4.170 -0.061 0.000 0.242 264 I C 2.355 178.465 176.117 -0.011 0.000 1.091 264 I CA 0.499 61.797 61.300 -0.003 0.000 1.368 264 I CB -0.063 37.977 38.000 0.067 0.000 1.058 264 I HN 0.137 nan 8.210 nan 0.000 0.410 265 L N 1.192 122.408 121.223 -0.012 0.000 1.989 265 L HA -0.217 4.087 4.340 -0.061 0.000 0.211 265 L C 2.560 179.461 176.870 0.051 0.000 1.071 265 L CA 2.312 57.124 54.840 -0.047 0.000 0.749 265 L CB -0.826 41.107 42.059 -0.210 0.000 0.890 265 L HN 0.210 nan 8.230 nan 0.000 0.431 266 A N -0.420 122.389 122.820 -0.018 0.000 1.908 266 A HA -0.173 4.111 4.320 -0.061 0.000 0.218 266 A C 2.459 180.127 177.584 0.139 0.000 1.181 266 A CA 2.237 54.307 52.037 0.054 0.000 0.627 266 A CB -1.322 17.675 19.000 -0.005 0.000 0.818 266 A HN 0.649 nan 8.150 nan 0.000 0.445 267 A N -0.375 122.475 122.820 0.050 0.000 1.898 267 A HA -0.036 4.248 4.320 -0.061 0.000 0.216 267 A C 2.132 179.765 177.584 0.082 0.000 1.181 267 A CA 1.534 53.584 52.037 0.022 0.000 0.620 267 A CB -0.553 18.398 19.000 -0.081 0.000 0.819 267 A HN 0.498 nan 8.150 nan 0.000 0.442 268 I N -2.110 118.537 120.570 0.129 0.000 2.233 268 I HA -0.163 3.971 4.170 -0.061 0.000 0.243 268 I C 2.296 178.594 176.117 0.301 0.000 1.093 268 I CA 1.235 62.654 61.300 0.197 0.000 1.380 268 I CB -0.325 37.791 38.000 0.195 0.000 1.067 268 I HN 0.403 nan 8.210 nan 0.000 0.413 269 F N 1.950 122.038 119.950 0.231 0.000 2.126 269 F HA -0.273 4.222 4.527 -0.053 0.000 0.299 269 F C 2.451 178.346 175.800 0.159 0.000 1.096 269 F CA 1.408 59.549 58.000 0.235 0.000 1.255 269 F CB -0.385 38.780 39.000 0.276 0.000 0.997 269 F HN 0.020 nan 8.300 nan 0.000 0.479 270 A N 0.331 123.250 122.820 0.164 0.000 1.902 270 A HA -0.083 4.201 4.320 -0.061 0.000 0.217 270 A C 2.442 180.049 177.584 0.038 0.000 1.181 270 A CA 1.893 53.969 52.037 0.066 0.000 0.623 270 A CB -1.583 17.489 19.000 0.121 0.000 0.818 270 A HN 0.508 nan 8.150 nan 0.000 0.443 271 A N -0.135 122.707 122.820 0.036 0.000 1.902 271 A HA 0.137 4.421 4.320 -0.061 0.000 0.217 271 A C 2.521 180.174 177.584 0.114 0.000 1.181 271 A CA 2.196 54.236 52.037 0.005 0.000 0.623 271 A CB -1.056 17.927 19.000 -0.028 0.000 0.818 271 A HN 1.085 nan 8.150 nan 0.000 0.443 272 A N 0.492 123.339 122.820 0.044 0.000 1.902 272 A HA -0.085 4.199 4.320 -0.061 0.000 0.217 272 A C 2.077 179.693 177.584 0.052 0.000 1.181 272 A CA 1.631 53.681 52.037 0.022 0.000 0.623 272 A CB -0.740 18.263 19.000 0.005 0.000 0.818 272 A HN 1.062 nan 8.150 nan 0.000 0.443 273 I N -3.034 117.474 120.570 -0.103 0.000 3.578 273 I HA -0.006 4.127 4.170 -0.061 0.000 0.295 273 I C 2.018 178.110 176.117 -0.042 0.000 1.280 273 I CA 0.960 62.186 61.300 -0.124 0.000 1.347 273 I CB -0.610 37.157 38.000 -0.388 0.000 1.051 273 I HN 0.514 nan 8.210 nan 0.000 0.460 274 H N 0.855 119.919 119.070 -0.010 0.000 2.489 274 H HA -0.129 4.427 4.556 -0.000 0.000 0.295 274 H C 0.093 175.383 175.328 -0.063 0.000 1.082 274 H CA 1.535 57.600 56.048 0.029 0.000 1.295 274 H CB -0.200 29.597 29.762 0.057 0.000 1.380 274 H HN 0.420 nan 8.280 nan 0.000 0.548 275 D N 1.107 121.032 120.400 -0.792 0.000 2.620 275 D HA 0.121 4.725 4.640 -0.061 0.000 0.260 275 D C -0.211 175.472 176.300 -1.029 0.000 1.367 275 D CA -0.282 53.050 54.000 -1.112 0.000 0.805 275 D CB 0.822 41.404 40.800 -0.363 0.000 1.096 275 D HN 0.113 nan 8.370 nan 0.000 0.488 276 V N 1.359 120.689 119.914 -0.974 0.000 2.763 276 V HA -0.007 4.077 4.120 -0.061 0.000 0.306 276 V C 0.754 176.578 176.094 -0.450 0.000 1.059 276 V CA 0.743 62.322 62.300 -1.201 0.000 1.138 276 V CB 0.888 32.233 31.823 -0.795 0.000 0.940 276 V HN 0.375 nan 8.190 nan 0.000 0.489 277 D N 2.941 123.094 120.400 -0.411 0.000 2.945 277 D HA -0.224 4.380 4.640 -0.061 0.000 0.225 277 D C 0.149 176.350 176.300 -0.165 0.000 1.158 277 D CA 1.257 55.197 54.000 -0.101 0.000 0.805 277 D CB -1.516 39.426 40.800 0.237 0.000 1.098 277 D HN 0.875 nan 8.370 nan 0.000 0.426 278 H N -0.007 118.869 119.070 -0.322 0.000 2.929 278 H HA 0.148 4.670 4.556 -0.058 0.000 0.317 278 H C -1.504 173.632 175.328 -0.320 0.000 1.031 278 H CA -0.310 55.647 56.048 -0.152 0.000 1.466 278 H CB 1.324 31.009 29.762 -0.129 0.000 1.482 278 H HN 0.138 nan 8.280 nan 0.000 0.561 279 P HA 0.101 nan 4.420 nan 0.000 0.251 279 P C 0.559 177.972 177.300 0.189 0.000 1.223 279 P CA 1.116 64.272 63.100 0.092 0.000 0.796 279 P CB 0.662 32.389 31.700 0.043 0.000 1.068 280 G N -0.239 108.781 108.800 0.366 0.000 2.131 280 G HA2 -0.122 3.801 3.960 -0.061 0.000 0.223 280 G HA3 -0.122 3.801 3.960 -0.061 0.000 0.223 280 G C -0.051 174.925 174.900 0.128 0.000 0.990 280 G CA -0.013 45.256 45.100 0.281 0.000 0.671 280 G HN 0.559 nan 8.290 nan 0.000 0.521 281 V N -2.150 117.799 119.914 0.058 0.000 3.078 281 V HA 0.958 5.042 4.120 -0.061 0.000 0.311 281 V C 0.461 176.540 176.094 -0.025 0.000 1.138 281 V CA -0.192 62.032 62.300 -0.127 0.000 1.007 281 V CB 1.584 33.130 31.823 -0.461 0.000 1.045 281 V HN 1.434 nan 8.190 nan 0.000 0.432 282 S N 1.559 117.244 115.700 -0.024 0.000 2.632 282 S HA 0.302 4.736 4.470 -0.061 0.000 0.267 282 S C 0.800 175.424 174.600 0.040 0.000 1.276 282 S CA -0.174 58.031 58.200 0.008 0.000 0.998 282 S CB 0.733 63.911 63.200 -0.037 0.000 0.953 282 S HN 0.811 nan 8.310 nan 0.000 0.547 283 N N 1.037 119.743 118.700 0.010 0.000 2.060 283 N HA -0.184 4.519 4.740 -0.061 0.000 0.195 283 N C 1.692 177.220 175.510 0.030 0.000 1.028 283 N CA 1.733 54.785 53.050 0.004 0.000 0.861 283 N CB -0.749 37.737 38.487 -0.002 0.000 1.029 283 N HN 0.746 nan 8.380 nan 0.000 0.428 284 Q N -0.013 119.809 119.800 0.036 0.000 2.124 284 Q HA -0.022 4.281 4.340 -0.061 0.000 0.202 284 Q C 1.856 177.883 176.000 0.045 0.000 0.977 284 Q CA 1.084 56.904 55.803 0.029 0.000 0.850 284 Q CB -0.613 28.135 28.738 0.017 0.000 0.901 284 Q HN 0.435 nan 8.270 nan 0.000 0.429 285 F N -0.265 119.653 119.950 -0.053 0.000 2.102 285 F HA -0.148 4.343 4.527 -0.060 0.000 0.298 285 F C 1.596 177.372 175.800 -0.039 0.000 1.105 285 F CA 1.244 59.217 58.000 -0.045 0.000 1.239 285 F CB -0.129 38.843 39.000 -0.047 0.000 0.991 285 F HN 0.081 nan 8.300 nan 0.000 0.474 286 L N -0.050 121.264 121.223 0.152 0.000 2.083 286 L HA -0.246 4.058 4.340 -0.061 0.000 0.209 286 L C 2.419 179.252 176.870 -0.062 0.000 1.083 286 L CA 1.370 56.236 54.840 0.043 0.000 0.752 286 L CB -0.663 41.427 42.059 0.050 0.000 0.899 286 L HN 0.208 nan 8.230 nan 0.000 0.433 287 I N -0.165 120.375 120.570 -0.051 0.000 2.252 287 I HA -0.251 3.883 4.170 -0.061 0.000 0.245 287 I C 1.992 178.048 176.117 -0.102 0.000 1.102 287 I CA 1.046 62.311 61.300 -0.059 0.000 1.385 287 I CB -0.350 37.631 38.000 -0.032 0.000 1.064 287 I HN 0.333 nan 8.210 nan 0.000 0.414 288 N N 0.249 118.859 118.700 -0.149 0.000 2.396 288 N HA -0.088 4.616 4.740 -0.061 0.000 0.180 288 N C 1.611 176.984 175.510 -0.228 0.000 1.028 288 N CA 1.634 54.581 53.050 -0.171 0.000 0.893 288 N CB -0.358 38.023 38.487 -0.176 0.000 0.967 288 N HN 0.434 nan 8.380 nan 0.000 0.440 289 T N -2.045 112.314 114.554 -0.326 0.000 3.163 289 T HA 0.132 4.446 4.350 -0.061 0.000 0.252 289 T C 0.216 174.812 174.700 -0.173 0.000 1.056 289 T CA -0.456 61.459 62.100 -0.309 0.000 0.947 289 T CB -0.161 68.410 68.868 -0.494 0.000 1.016 289 T HN -0.001 nan 8.240 nan 0.000 0.554 290 N N 2.310 120.931 118.700 -0.132 0.000 2.727 290 N HA -0.160 4.543 4.740 -0.061 0.000 0.249 290 N C 0.108 175.576 175.510 -0.070 0.000 1.048 290 N CA 1.069 54.068 53.050 -0.084 0.000 0.714 290 N CB -1.765 36.680 38.487 -0.070 0.000 0.959 290 N HN 0.906 nan 8.380 nan 0.000 0.544 291 S N -0.809 114.850 115.700 -0.069 0.000 2.589 291 S HA 0.154 4.588 4.470 -0.061 0.000 0.265 291 S C 1.381 175.955 174.600 -0.043 0.000 1.342 291 S CA -0.497 57.676 58.200 -0.044 0.000 1.005 291 S CB 1.554 64.740 63.200 -0.022 0.000 0.909 291 S HN 0.137 nan 8.310 nan 0.000 0.555 292 E N 0.549 120.724 120.200 -0.042 0.000 2.153 292 E HA -0.078 4.236 4.350 -0.061 0.000 0.194 292 E C 1.897 178.455 176.600 -0.070 0.000 0.988 292 E CA 0.780 57.148 56.400 -0.053 0.000 0.811 292 E CB -0.394 29.278 29.700 -0.047 0.000 0.746 292 E HN 0.649 nan 8.360 nan 0.000 0.466 293 L N 0.396 121.582 121.223 -0.062 0.000 2.046 293 L HA -0.169 4.134 4.340 -0.061 0.000 0.208 293 L C 2.511 179.394 176.870 0.022 0.000 1.077 293 L CA 1.201 56.017 54.840 -0.039 0.000 0.747 293 L CB -0.462 41.556 42.059 -0.068 0.000 0.896 293 L HN 0.084 nan 8.230 nan 0.000 0.432 294 A N -0.155 122.668 122.820 0.006 0.000 1.930 294 A HA -0.143 4.140 4.320 -0.061 0.000 0.217 294 A C 2.191 179.771 177.584 -0.007 0.000 1.175 294 A CA 1.136 53.185 52.037 0.020 0.000 0.627 294 A CB -0.556 18.440 19.000 -0.007 0.000 0.815 294 A HN 0.367 nan 8.150 nan 0.000 0.443 295 L N -1.280 119.918 121.223 -0.042 0.000 2.083 295 L HA -0.197 4.107 4.340 -0.061 0.000 0.209 295 L C 2.796 179.606 176.870 -0.099 0.000 1.083 295 L CA 1.826 56.631 54.840 -0.058 0.000 0.752 295 L CB -0.478 41.545 42.059 -0.060 0.000 0.899 295 L HN 0.621 nan 8.230 nan 0.000 0.433 296 M N -0.765 118.733 119.600 -0.170 0.000 2.086 296 M HA -0.244 4.200 4.480 -0.061 0.000 0.261 296 M C 1.434 177.473 176.300 -0.435 0.000 1.067 296 M CA 1.976 57.066 55.300 -0.350 0.000 1.116 296 M CB -0.097 32.197 32.600 -0.510 0.000 1.348 296 M HN 0.073 nan 8.290 nan 0.000 0.407 297 Y N 1.112 121.401 120.300 -0.018 0.000 2.493 297 Y HA 0.281 4.798 4.550 -0.055 0.000 0.275 297 Y C 0.276 176.166 175.900 -0.017 0.000 1.183 297 Y CA -0.556 57.535 58.100 -0.015 0.000 1.258 297 Y CB -0.629 37.820 38.460 -0.019 0.000 1.108 297 Y HN 0.396 nan 8.280 nan 0.000 0.521 298 N N 1.344 120.082 118.700 0.064 0.000 2.716 298 N HA -0.259 4.444 4.740 -0.061 0.000 0.250 298 N C -0.562 174.976 175.510 0.047 0.000 1.033 298 N CA 1.334 54.408 53.050 0.040 0.000 0.727 298 N CB -1.044 37.463 38.487 0.033 0.000 0.950 298 N HN 0.494 nan 8.380 nan 0.000 0.541 299 D N -2.140 118.290 120.400 0.051 0.000 3.006 299 D HA -0.206 4.397 4.640 -0.061 0.000 0.208 299 D C 0.149 176.468 176.300 0.032 0.000 1.116 299 D CA 1.727 55.747 54.000 0.032 0.000 0.998 299 D CB -0.655 40.153 40.800 0.012 0.000 1.124 299 D HN 0.628 nan 8.370 nan 0.000 0.413 300 E N 0.292 120.520 120.200 0.047 0.000 2.134 300 E HA 0.460 4.774 4.350 -0.061 0.000 0.278 300 E C -0.335 176.260 176.600 -0.008 0.000 0.959 300 E CA -0.467 55.947 56.400 0.023 0.000 0.783 300 E CB 0.742 30.459 29.700 0.030 0.000 1.095 300 E HN 0.053 nan 8.360 nan 0.000 0.399 301 S N 2.639 118.323 115.700 -0.026 0.000 3.378 301 S HA -0.168 4.266 4.470 -0.061 0.000 0.365 301 S C 1.336 175.851 174.600 -0.140 0.000 0.951 301 S CA 0.458 58.620 58.200 -0.064 0.000 1.274 301 S CB -1.392 61.771 63.200 -0.062 0.000 0.915 301 S HN 0.473 nan 8.310 nan 0.000 0.513 302 V N 1.007 120.864 119.914 -0.095 0.000 2.219 302 V HA -0.272 3.812 4.120 -0.061 0.000 0.248 302 V C 2.286 178.236 176.094 -0.240 0.000 1.053 302 V CA 2.534 64.776 62.300 -0.097 0.000 1.009 302 V CB -0.516 31.305 31.823 -0.003 0.000 0.636 302 V HN 0.709 nan 8.190 nan 0.000 0.445 303 L N -0.568 120.507 121.223 -0.248 0.000 2.042 303 L HA -0.225 4.078 4.340 -0.061 0.000 0.210 303 L C 2.607 179.026 176.870 -0.752 0.000 1.076 303 L CA 1.682 56.248 54.840 -0.457 0.000 0.749 303 L CB -0.586 41.260 42.059 -0.354 0.000 0.893 303 L HN 0.351 nan 8.230 nan 0.000 0.432 304 E N -0.171 119.792 120.200 -0.395 0.000 2.072 304 E HA -0.154 4.160 4.350 -0.061 0.000 0.191 304 E C 2.028 178.481 176.600 -0.244 0.000 0.985 304 E CA 0.815 57.093 56.400 -0.203 0.000 0.801 304 E CB -0.184 29.496 29.700 -0.033 0.000 0.750 304 E HN 0.333 nan 8.360 nan 0.000 0.452 305 N N 0.027 118.495 118.700 -0.387 0.000 2.104 305 N HA -0.204 4.499 4.740 -0.061 0.000 0.190 305 N C 1.815 177.026 175.510 -0.498 0.000 1.024 305 N CA 1.337 54.069 53.050 -0.530 0.000 0.853 305 N CB -0.261 37.617 38.487 -1.014 0.000 1.008 305 N HN 0.275 nan 8.380 nan 0.000 0.424 306 H N 0.699 119.394 119.070 -0.625 0.000 2.326 306 H HA -0.054 4.464 4.556 -0.063 0.000 0.301 306 H C 1.850 177.102 175.328 -0.127 0.000 1.081 306 H CA 1.778 57.665 56.048 -0.268 0.000 1.334 306 H CB -0.084 29.566 29.762 -0.186 0.000 1.385 306 H HN 0.296 nan 8.280 nan 0.000 0.504 307 H N 0.028 119.008 119.070 -0.150 0.000 2.353 307 H HA -0.105 4.417 4.556 -0.056 0.000 0.300 307 H C 2.611 177.867 175.328 -0.120 0.000 1.090 307 H CA 1.431 57.371 56.048 -0.180 0.000 1.327 307 H CB -0.576 29.128 29.762 -0.097 0.000 1.383 307 H HN 0.365 nan 8.280 nan 0.000 0.508 308 L N 0.170 121.438 121.223 0.075 0.000 2.083 308 L HA -0.135 4.169 4.340 -0.061 0.000 0.209 308 L C 2.826 179.829 176.870 0.221 0.000 1.083 308 L CA 0.959 55.913 54.840 0.190 0.000 0.752 308 L CB -0.461 41.696 42.059 0.164 0.000 0.899 308 L HN 0.237 nan 8.230 nan 0.000 0.433 309 A N -0.514 122.344 122.820 0.063 0.000 1.898 309 A HA -0.134 4.150 4.320 -0.061 0.000 0.216 309 A C 2.304 179.909 177.584 0.033 0.000 1.181 309 A CA 1.697 53.782 52.037 0.080 0.000 0.620 309 A CB -0.738 18.320 19.000 0.096 0.000 0.819 309 A HN 0.188 nan 8.150 nan 0.000 0.442 310 V N -0.093 119.745 119.914 -0.127 0.000 2.307 310 V HA -0.144 3.939 4.120 -0.061 0.000 0.245 310 V C 2.840 178.873 176.094 -0.101 0.000 1.045 310 V CA 1.900 64.103 62.300 -0.163 0.000 1.024 310 V CB -1.499 30.155 31.823 -0.282 0.000 0.651 310 V HN 0.596 nan 8.190 nan 0.000 0.449 311 G N -0.790 107.974 108.800 -0.060 0.000 2.446 311 G HA2 -0.253 3.671 3.960 -0.061 0.000 0.217 311 G HA3 -0.253 3.671 3.960 -0.061 0.000 0.217 311 G C 1.481 176.437 174.900 0.093 0.000 1.168 311 G CA 0.845 45.923 45.100 -0.036 0.000 0.771 311 G HN 0.463 nan 8.290 nan 0.000 0.551 312 F N 0.566 120.625 119.950 0.181 0.000 2.367 312 F HA 0.196 4.686 4.527 -0.062 0.000 0.298 312 F C 2.571 178.447 175.800 0.126 0.000 1.094 312 F CA 0.823 58.945 58.000 0.203 0.000 1.409 312 F CB 0.142 39.239 39.000 0.163 0.000 1.064 312 F HN -0.056 nan 8.300 nan 0.000 0.528 313 K N 0.779 121.307 120.400 0.213 0.000 2.057 313 K HA -0.097 4.187 4.320 -0.061 0.000 0.207 313 K C 2.011 178.652 176.600 0.069 0.000 1.049 313 K CA 1.249 57.604 56.287 0.112 0.000 0.931 313 K CB -0.709 31.818 32.500 0.046 0.000 0.714 313 K HN 0.297 nan 8.250 nan 0.000 0.440 314 L N 0.696 121.936 121.223 0.029 0.000 2.275 314 L HA -0.109 4.195 4.340 -0.061 0.000 0.215 314 L C 2.216 179.159 176.870 0.122 0.000 1.119 314 L CA 0.506 55.335 54.840 -0.018 0.000 0.790 314 L CB -0.285 41.624 42.059 -0.250 0.000 0.919 314 L HN 0.088 nan 8.230 nan 0.000 0.443 315 L N -0.700 120.645 121.223 0.204 0.000 2.376 315 L HA -0.098 4.205 4.340 -0.061 0.000 0.219 315 L C 0.963 177.856 176.870 0.039 0.000 1.133 315 L CA 0.426 55.318 54.840 0.086 0.000 0.816 315 L CB -0.239 41.847 42.059 0.044 0.000 0.933 315 L HN 0.303 nan 8.230 nan 0.000 0.449 316 Q N 1.682 121.517 119.800 0.059 0.000 2.553 316 Q HA 0.298 4.602 4.340 -0.061 0.000 0.221 316 Q C -0.907 175.092 176.000 -0.001 0.000 1.219 316 Q CA 0.374 56.203 55.803 0.043 0.000 0.955 316 Q CB 0.744 29.523 28.738 0.069 0.000 1.399 316 Q HN 0.279 nan 8.270 nan 0.000 0.551 317 E N 0.376 120.543 120.200 -0.054 0.000 4.201 317 E HA -0.015 4.299 4.350 -0.061 0.000 0.384 317 E C -0.275 176.190 176.600 -0.226 0.000 1.071 317 E CA -0.098 56.216 56.400 -0.144 0.000 0.820 317 E CB 0.608 30.072 29.700 -0.393 0.000 1.222 317 E HN 0.333 nan 8.360 nan 0.000 0.546 318 E N 1.368 121.570 120.200 0.002 0.000 2.070 318 E HA -0.219 4.094 4.350 -0.061 0.000 0.197 318 E C 0.995 177.607 176.600 0.019 0.000 1.004 318 E CA 1.637 58.069 56.400 0.053 0.000 0.805 318 E CB -0.224 29.555 29.700 0.133 0.000 0.744 318 E HN 0.535 nan 8.360 nan 0.000 0.451 322 I N -1.315 118.981 120.570 -0.456 0.000 3.001 322 I HA 0.096 4.230 4.170 -0.061 0.000 0.268 322 I C 0.364 176.276 176.117 -0.341 0.000 1.267 322 I CA 0.547 61.586 61.300 -0.434 0.000 1.472 322 I CB -0.308 37.311 38.000 -0.635 0.000 1.089 322 I HN 0.028 nan 8.210 nan 0.000 0.468 323 F N 1.783 121.637 119.950 -0.160 0.000 2.639 323 F HA 0.308 4.796 4.527 -0.065 0.000 0.302 323 F C 2.003 177.767 175.800 -0.060 0.000 1.097 323 F CA -0.499 57.415 58.000 -0.143 0.000 1.294 323 F CB -0.451 38.418 39.000 -0.218 0.000 1.027 323 F HN 0.134 nan 8.300 nan 0.000 0.550 324 M N -1.173 118.487 119.600 0.100 0.000 2.358 324 M HA -0.071 4.372 4.480 -0.061 0.000 0.264 324 M C 0.798 177.151 176.300 0.089 0.000 1.064 324 M CA 1.846 57.194 55.300 0.080 0.000 1.093 324 M CB -0.377 32.252 32.600 0.047 0.000 1.401 324 M HN -0.154 nan 8.290 nan 0.000 0.440 325 N N 1.033 119.800 118.700 0.112 0.000 2.270 325 N HA 0.319 5.022 4.740 -0.061 0.000 0.198 325 N C -0.010 175.584 175.510 0.140 0.000 1.117 325 N CA 0.187 53.306 53.050 0.115 0.000 0.845 325 N CB 0.174 38.731 38.487 0.117 0.000 0.980 325 N HN 0.423 nan 8.380 nan 0.000 0.486 326 L N 0.594 121.901 121.223 0.140 0.000 2.468 326 L HA 0.255 4.559 4.340 -0.061 0.000 0.254 326 L C 1.276 178.189 176.870 0.072 0.000 1.171 326 L CA -0.515 54.397 54.840 0.120 0.000 0.809 326 L CB 0.210 42.281 42.059 0.019 0.000 1.155 326 L HN 0.034 nan 8.230 nan 0.000 0.473 327 T N -2.741 111.847 114.554 0.056 0.000 2.788 327 T HA 0.106 4.419 4.350 -0.061 0.000 0.287 327 T C 0.897 175.604 174.700 0.012 0.000 1.007 327 T CA -0.627 61.493 62.100 0.034 0.000 1.005 327 T CB 1.383 70.269 68.868 0.029 0.000 1.012 327 T HN 0.675 nan 8.240 nan 0.000 0.530 328 K N 0.310 120.715 120.400 0.009 0.000 2.032 328 K HA -0.196 4.088 4.320 -0.061 0.000 0.209 328 K C 2.220 178.808 176.600 -0.019 0.000 1.048 328 K CA 1.620 57.906 56.287 -0.002 0.000 0.927 328 K CB -0.248 32.252 32.500 0.001 0.000 0.712 328 K HN 0.570 nan 8.250 nan 0.000 0.441 329 K N 1.207 121.597 120.400 -0.016 0.000 2.032 329 K HA -0.179 4.105 4.320 -0.061 0.000 0.209 329 K C 2.011 178.585 176.600 -0.042 0.000 1.048 329 K CA 1.817 58.087 56.287 -0.028 0.000 0.927 329 K CB -0.158 32.331 32.500 -0.018 0.000 0.712 329 K HN 0.283 nan 8.250 nan 0.000 0.441 330 Q N -0.441 119.339 119.800 -0.033 0.000 2.079 330 Q HA -0.089 4.214 4.340 -0.061 0.000 0.200 330 Q C 2.341 178.263 176.000 -0.130 0.000 0.974 330 Q CA 1.486 57.253 55.803 -0.060 0.000 0.840 330 Q CB -0.107 28.619 28.738 -0.021 0.000 0.898 330 Q HN 0.256 nan 8.270 nan 0.000 0.430 331 R N 0.450 120.881 120.500 -0.116 0.000 2.096 331 R HA -0.185 4.119 4.340 -0.061 0.000 0.235 331 R C 2.327 178.562 176.300 -0.109 0.000 1.127 331 R CA 1.531 57.545 56.100 -0.144 0.000 0.968 331 R CB -0.033 30.234 30.300 -0.054 0.000 0.861 331 R HN 0.285 nan 8.270 nan 0.000 0.440 332 Q N -0.467 119.285 119.800 -0.080 0.000 2.020 332 Q HA -0.152 4.152 4.340 -0.061 0.000 0.202 332 Q C 1.550 177.495 176.000 -0.091 0.000 0.982 332 Q CA 2.233 57.989 55.803 -0.078 0.000 0.838 332 Q CB 0.044 28.742 28.738 -0.067 0.000 0.899 332 Q HN 0.251 nan 8.270 nan 0.000 0.423 333 T N 1.680 116.174 114.554 -0.100 0.000 2.746 333 T HA -0.163 4.150 4.350 -0.061 0.000 0.267 333 T C 1.774 176.431 174.700 -0.072 0.000 1.039 333 T CA 1.301 63.338 62.100 -0.104 0.000 1.142 333 T CB -0.294 68.514 68.868 -0.099 0.000 0.866 333 T HN 0.338 nan 8.240 nan 0.000 0.444 334 L N 0.828 121.979 121.223 -0.120 0.000 2.017 334 L HA -0.032 4.272 4.340 -0.061 0.000 0.208 334 L C 2.708 179.572 176.870 -0.009 0.000 1.073 334 L CA 1.584 56.339 54.840 -0.142 0.000 0.745 334 L CB -0.258 41.556 42.059 -0.408 0.000 0.894 334 L HN 0.070 nan 8.230 nan 0.000 0.432 335 R N 0.090 120.588 120.500 -0.002 0.000 2.081 335 R HA -0.259 4.044 4.340 -0.061 0.000 0.235 335 R C 2.446 178.738 176.300 -0.013 0.000 1.131 335 R CA 2.084 58.199 56.100 0.025 0.000 0.960 335 R CB -0.272 29.939 30.300 -0.149 0.000 0.856 335 R HN 0.382 nan 8.270 nan 0.000 0.436 336 K N 0.177 120.563 120.400 -0.024 0.000 2.026 336 K HA -0.153 4.131 4.320 -0.061 0.000 0.208 336 K C 2.112 178.764 176.600 0.087 0.000 1.048 336 K CA 1.941 58.233 56.287 0.007 0.000 0.929 336 K CB -0.069 32.418 32.500 -0.020 0.000 0.713 336 K HN 0.204 nan 8.250 nan 0.000 0.439 337 M N 0.266 119.936 119.600 0.117 0.000 2.132 337 M HA -0.152 4.292 4.480 -0.061 0.000 0.263 337 M C 2.170 178.555 176.300 0.142 0.000 1.065 337 M CA 1.245 56.637 55.300 0.153 0.000 1.122 337 M CB -0.085 32.601 32.600 0.143 0.000 1.365 337 M HN 0.022 nan 8.290 nan 0.000 0.411 338 V N 0.775 120.806 119.914 0.195 0.000 2.307 338 V HA -0.264 3.820 4.120 -0.061 0.000 0.245 338 V C 2.229 178.471 176.094 0.247 0.000 1.045 338 V CA 1.759 64.230 62.300 0.284 0.000 1.024 338 V CB -0.530 31.601 31.823 0.515 0.000 0.651 338 V HN 0.396 nan 8.190 nan 0.000 0.449 339 I N 0.230 120.923 120.570 0.205 0.000 2.118 339 I HA -0.323 3.811 4.170 -0.061 0.000 0.241 339 I C 2.526 178.699 176.117 0.092 0.000 1.070 339 I CA 2.186 63.558 61.300 0.120 0.000 1.327 339 I CB -0.499 37.513 38.000 0.019 0.000 1.034 339 I HN 0.427 nan 8.210 nan 0.000 0.405 340 D N 0.684 121.135 120.400 0.085 0.000 2.092 340 D HA -0.225 4.379 4.640 -0.061 0.000 0.193 340 D C 2.320 178.654 176.300 0.058 0.000 0.994 340 D CA 1.789 55.829 54.000 0.066 0.000 0.828 340 D CB -0.037 40.810 40.800 0.078 0.000 0.963 340 D HN 0.271 nan 8.370 nan 0.000 0.450 341 M N -0.143 119.500 119.600 0.072 0.000 2.117 341 M HA -0.148 4.296 4.480 -0.061 0.000 0.262 341 M C 2.405 178.750 176.300 0.075 0.000 1.065 341 M CA 0.851 56.185 55.300 0.057 0.000 1.114 341 M CB 0.011 32.643 32.600 0.055 0.000 1.361 341 M HN -0.058 nan 8.290 nan 0.000 0.408 342 V N 0.475 120.459 119.914 0.116 0.000 2.453 342 V HA -0.210 3.873 4.120 -0.061 0.000 0.247 342 V C 2.204 178.369 176.094 0.118 0.000 1.048 342 V CA 1.308 63.699 62.300 0.152 0.000 1.049 342 V CB -0.625 31.314 31.823 0.193 0.000 0.672 342 V HN 0.462 nan 8.190 nan 0.000 0.457 343 L N 0.456 121.723 121.223 0.073 0.000 2.131 343 L HA -0.125 4.179 4.340 -0.061 0.000 0.210 343 L C 2.562 179.444 176.870 0.021 0.000 1.092 343 L CA 1.399 56.261 54.840 0.036 0.000 0.759 343 L CB -0.674 41.394 42.059 0.015 0.000 0.903 343 L HN 0.369 nan 8.230 nan 0.000 0.435 344 A N -0.282 122.545 122.820 0.012 0.000 2.209 344 A HA -0.116 4.167 4.320 -0.061 0.000 0.212 344 A C 2.181 179.716 177.584 -0.081 0.000 1.158 344 A CA 1.505 53.515 52.037 -0.045 0.000 0.742 344 A CB -0.734 18.239 19.000 -0.046 0.000 0.790 344 A HN 0.513 nan 8.150 nan 0.000 0.472 345 T N -2.535 112.041 114.554 0.037 0.000 3.148 345 T HA 0.031 4.345 4.350 -0.061 0.000 0.253 345 T C 0.435 175.213 174.700 0.129 0.000 1.134 345 T CA 0.344 62.517 62.100 0.121 0.000 1.051 345 T CB -0.345 68.687 68.868 0.274 0.000 0.959 345 T HN 0.304 nan 8.240 nan 0.000 0.525 346 D N 1.341 121.781 120.400 0.066 0.000 2.346 346 D HA 0.091 4.695 4.640 -0.061 0.000 0.260 346 D C 1.208 177.543 176.300 0.058 0.000 1.252 346 D CA -0.432 53.611 54.000 0.070 0.000 0.895 346 D CB 0.671 41.491 40.800 0.033 0.000 1.097 346 D HN -0.071 nan 8.370 nan 0.000 0.489 347 M N 2.609 122.276 119.600 0.111 0.000 2.267 347 M HA -0.168 4.276 4.480 -0.061 0.000 0.263 347 M C 1.942 178.318 176.300 0.127 0.000 1.063 347 M CA 0.947 56.332 55.300 0.141 0.000 1.090 347 M CB -1.100 31.596 32.600 0.160 0.000 1.392 347 M HN 0.548 nan 8.290 nan 0.000 0.422 348 S N -0.584 115.168 115.700 0.085 0.000 2.547 348 S HA -0.063 4.371 4.470 -0.061 0.000 0.235 348 S C 1.422 176.060 174.600 0.063 0.000 0.980 348 S CA 0.639 58.883 58.200 0.074 0.000 0.941 348 S CB -0.102 63.127 63.200 0.048 0.000 0.763 348 S HN 0.290 nan 8.310 nan 0.000 0.532 349 K N 0.437 120.864 120.400 0.045 0.000 2.374 349 K HA 0.183 4.466 4.320 -0.061 0.000 0.196 349 K C 1.303 177.903 176.600 -0.001 0.000 1.023 349 K CA 0.383 56.673 56.287 0.006 0.000 1.103 349 K CB -0.538 31.940 32.500 -0.036 0.000 0.848 349 K HN 0.656 nan 8.250 nan 0.000 0.528 350 H N 1.830 120.884 119.070 -0.027 0.000 2.267 350 H HA -0.068 4.448 4.556 -0.066 0.000 0.297 350 H C 1.803 177.167 175.328 0.061 0.000 1.080 350 H CA 2.082 58.147 56.048 0.028 0.000 1.278 350 H CB 0.163 30.019 29.762 0.156 0.000 1.365 350 H HN -0.122 nan 8.280 nan 0.000 0.489 351 M N -0.134 119.435 119.600 -0.052 0.000 2.106 351 M HA -0.180 4.263 4.480 -0.061 0.000 0.259 351 M C 2.643 178.883 176.300 -0.099 0.000 1.068 351 M CA 1.558 56.802 55.300 -0.092 0.000 1.100 351 M CB -1.319 31.308 32.600 0.044 0.000 1.351 351 M HN 0.331 nan 8.290 nan 0.000 0.404 352 S N 0.340 116.005 115.700 -0.059 0.000 2.356 352 S HA -0.093 4.341 4.470 -0.061 0.000 0.223 352 S C 1.870 176.430 174.600 -0.067 0.000 1.032 352 S CA 0.938 59.110 58.200 -0.047 0.000 1.005 352 S CB -0.171 63.012 63.200 -0.028 0.000 0.867 352 S HN 0.311 nan 8.310 nan 0.000 0.449 353 L N 1.168 122.335 121.223 -0.094 0.000 2.093 353 L HA 0.040 4.343 4.340 -0.061 0.000 0.208 353 L C 2.114 178.935 176.870 -0.082 0.000 1.085 353 L CA 1.308 56.098 54.840 -0.083 0.000 0.755 353 L CB -0.636 41.362 42.059 -0.102 0.000 0.904 353 L HN 0.373 nan 8.230 nan 0.000 0.435 354 L N -0.764 120.365 121.223 -0.157 0.000 2.056 354 L HA -0.051 4.252 4.340 -0.061 0.000 0.207 354 L C 2.480 179.302 176.870 -0.081 0.000 1.078 354 L CA 1.947 56.700 54.840 -0.145 0.000 0.749 354 L CB -0.903 40.991 42.059 -0.275 0.000 0.901 354 L HN 0.193 nan 8.230 nan 0.000 0.433 355 A N -0.570 122.206 122.820 -0.073 0.000 1.908 355 A HA -0.239 4.045 4.320 -0.061 0.000 0.218 355 A C 1.964 179.528 177.584 -0.033 0.000 1.181 355 A CA 2.059 54.072 52.037 -0.041 0.000 0.627 355 A CB -0.911 18.070 19.000 -0.031 0.000 0.818 355 A HN 0.542 nan 8.150 nan 0.000 0.445 356 D N -0.742 119.637 120.400 -0.034 0.000 2.178 356 D HA -0.080 4.523 4.640 -0.061 0.000 0.202 356 D C 1.750 178.036 176.300 -0.023 0.000 0.974 356 D CA 0.902 54.887 54.000 -0.026 0.000 0.841 356 D CB -0.313 40.473 40.800 -0.024 0.000 0.953 356 D HN 0.344 nan 8.370 nan 0.000 0.478 357 L N 0.906 122.116 121.223 -0.022 0.000 2.141 357 L HA -0.063 4.240 4.340 -0.061 0.000 0.209 357 L C 1.746 178.599 176.870 -0.029 0.000 1.094 357 L CA 1.641 56.472 54.840 -0.015 0.000 0.763 357 L CB -0.160 41.903 42.059 0.007 0.000 0.908 357 L HN -0.157 nan 8.230 nan 0.000 0.437 358 K N -1.412 118.969 120.400 -0.031 0.000 2.148 358 K HA -0.080 4.204 4.320 -0.061 0.000 0.204 358 K C 1.799 178.380 176.600 -0.031 0.000 1.050 358 K CA 1.650 57.918 56.287 -0.032 0.000 0.942 358 K CB -0.160 32.323 32.500 -0.027 0.000 0.724 358 K HN 0.364 nan 8.250 nan 0.000 0.446 359 T N 1.401 115.938 114.554 -0.028 0.000 2.904 359 T HA -0.099 4.215 4.350 -0.061 0.000 0.267 359 T C 1.689 176.371 174.700 -0.031 0.000 1.059 359 T CA 0.968 63.052 62.100 -0.026 0.000 1.137 359 T CB -0.024 68.832 68.868 -0.021 0.000 0.879 359 T HN 0.244 nan 8.240 nan 0.000 0.467 360 M N 0.926 120.505 119.600 -0.035 0.000 2.175 360 M HA -0.054 4.389 4.480 -0.061 0.000 0.264 360 M C 2.029 178.295 176.300 -0.057 0.000 1.063 360 M CA 1.329 56.603 55.300 -0.043 0.000 1.119 360 M CB -0.233 32.342 32.600 -0.041 0.000 1.377 360 M HN 0.031 nan 8.290 nan 0.000 0.415 361 V N 0.931 120.808 119.914 -0.062 0.000 2.295 361 V HA -0.269 3.815 4.120 -0.061 0.000 0.246 361 V C 2.037 178.097 176.094 -0.058 0.000 1.049 361 V CA 2.249 64.505 62.300 -0.073 0.000 1.024 361 V CB -0.852 30.926 31.823 -0.074 0.000 0.648 361 V HN 0.538 nan 8.190 nan 0.000 0.447 362 E N 0.302 120.476 120.200 -0.045 0.000 2.108 362 E HA -0.254 4.060 4.350 -0.061 0.000 0.203 362 E C 1.647 178.226 176.600 -0.036 0.000 1.022 362 E CA 2.004 58.382 56.400 -0.036 0.000 0.823 362 E CB -0.230 29.453 29.700 -0.028 0.000 0.744 362 E HN 0.769 nan 8.360 nan 0.000 0.456 363 T N -1.239 113.292 114.554 -0.038 0.000 3.258 363 T HA 0.183 4.497 4.350 -0.061 0.000 0.259 363 T C 0.010 174.683 174.700 -0.046 0.000 0.963 363 T CA -0.582 61.496 62.100 -0.037 0.000 0.919 363 T CB 0.130 68.979 68.868 -0.030 0.000 1.110 363 T HN -0.053 nan 8.240 nan 0.000 0.550 364 K N 1.858 122.225 120.400 -0.055 0.000 2.401 364 K HA 0.216 4.500 4.320 -0.061 0.000 0.278 364 K C -0.692 175.871 176.600 -0.062 0.000 1.018 364 K CA -0.102 56.144 56.287 -0.068 0.000 0.981 364 K CB 0.459 32.908 32.500 -0.084 0.000 0.933 364 K HN 0.279 nan 8.250 nan 0.000 0.477 365 K N 3.238 123.598 120.400 -0.065 0.000 2.397 365 K HA 0.315 4.599 4.320 -0.061 0.000 0.253 365 K C -1.038 175.521 176.600 -0.068 0.000 0.932 365 K CA -0.976 55.276 56.287 -0.059 0.000 0.795 365 K CB 2.156 34.626 32.500 -0.049 0.000 1.159 365 K HN 0.512 nan 8.250 nan 0.000 0.424 366 V N -1.067 118.809 119.914 -0.064 0.000 2.914 366 V HA 0.582 4.666 4.120 -0.061 0.000 0.314 366 V C 0.251 176.311 176.094 -0.057 0.000 1.084 366 V CA -0.821 61.438 62.300 -0.068 0.000 0.963 366 V CB 1.516 33.297 31.823 -0.071 0.000 1.025 366 V HN 0.909 nan 8.190 nan 0.000 0.432 367 T N 0.443 114.962 114.554 -0.059 0.000 2.701 367 T HA 0.170 4.484 4.350 -0.061 0.000 0.303 367 T C 1.552 176.226 174.700 -0.044 0.000 1.030 367 T CA 0.405 62.475 62.100 -0.049 0.000 1.010 367 T CB 0.557 69.395 68.868 -0.050 0.000 1.007 367 T HN 1.767 nan 8.240 nan 0.000 0.532 368 S N -0.017 115.661 115.700 -0.037 0.000 2.420 368 S HA -0.161 4.272 4.470 -0.061 0.000 0.237 368 S C 1.718 176.298 174.600 -0.034 0.000 1.023 368 S CA 1.080 59.260 58.200 -0.032 0.000 0.991 368 S CB -0.982 62.201 63.200 -0.027 0.000 0.792 368 S HN 1.129 nan 8.310 nan 0.000 0.488 369 S N 0.288 115.965 115.700 -0.037 0.000 2.561 369 S HA 0.526 4.959 4.470 -0.061 0.000 0.245 369 S C 0.984 175.557 174.600 -0.044 0.000 1.001 369 S CA 0.109 58.287 58.200 -0.037 0.000 1.002 369 S CB -0.604 62.576 63.200 -0.034 0.000 0.805 369 S HN 1.520 nan 8.310 nan 0.000 0.458 370 G N 0.678 109.449 108.800 -0.049 0.000 2.314 370 G HA2 -0.184 3.740 3.960 -0.061 0.000 0.292 370 G HA3 -0.184 3.740 3.960 -0.061 0.000 0.292 370 G C -0.260 174.598 174.900 -0.071 0.000 1.059 370 G CA 0.201 45.266 45.100 -0.059 0.000 0.982 370 G HN 0.937 nan 8.290 nan 0.000 0.505 371 V N 1.788 121.657 119.914 -0.075 0.000 2.444 371 V HA 0.428 4.512 4.120 -0.061 0.000 0.294 371 V C 1.096 177.127 176.094 -0.105 0.000 1.022 371 V CA -1.040 61.206 62.300 -0.091 0.000 0.850 371 V CB 1.756 33.529 31.823 -0.083 0.000 0.992 371 V HN 0.451 nan 8.190 nan 0.000 0.426 372 L N 4.295 125.440 121.223 -0.129 0.000 2.573 372 L HA 0.022 4.326 4.340 -0.061 0.000 0.290 372 L C -0.201 176.591 176.870 -0.130 0.000 1.247 372 L CA 0.358 55.116 54.840 -0.137 0.000 0.876 372 L CB 0.328 42.285 42.059 -0.170 0.000 1.123 372 L HN 0.496 nan 8.230 nan 0.000 0.505 373 L N 4.830 125.988 121.223 -0.108 0.000 2.294 373 L HA 0.397 4.701 4.340 -0.061 0.000 0.283 373 L C -0.622 176.195 176.870 -0.088 0.000 1.015 373 L CA 0.143 54.928 54.840 -0.091 0.000 0.831 373 L CB 0.874 42.892 42.059 -0.068 0.000 1.217 373 L HN 0.377 nan 8.230 nan 0.000 0.420 374 L N 5.019 126.184 121.223 -0.097 0.000 2.337 374 L HA 0.347 4.651 4.340 -0.061 0.000 0.269 374 L C 0.360 177.203 176.870 -0.045 0.000 1.018 374 L CA -0.624 54.170 54.840 -0.076 0.000 0.876 374 L CB 1.151 43.150 42.059 -0.101 0.000 1.236 374 L HN 0.587 nan 8.230 nan 0.000 0.436 375 D N 1.375 121.758 120.400 -0.028 0.000 2.096 375 D HA -0.076 4.527 4.640 -0.061 0.000 0.200 375 D C 0.498 176.807 176.300 0.015 0.000 0.980 375 D CA 1.648 55.643 54.000 -0.009 0.000 0.860 375 D CB 0.216 41.012 40.800 -0.006 0.000 1.005 375 D HN 0.421 nan 8.370 nan 0.000 0.449 376 N N -0.549 118.166 118.700 0.025 0.000 2.458 376 N HA 0.042 4.746 4.740 -0.061 0.000 0.271 376 N C 0.691 176.255 175.510 0.089 0.000 1.210 376 N CA -0.478 52.611 53.050 0.064 0.000 0.978 376 N CB 0.315 38.840 38.487 0.063 0.000 1.206 376 N HN 0.058 nan 8.380 nan 0.000 0.536 377 Y N 1.032 121.350 120.300 0.030 0.000 2.151 377 Y HA -0.284 4.231 4.550 -0.059 0.000 0.284 377 Y C 1.727 177.655 175.900 0.046 0.000 1.166 377 Y CA 2.198 60.324 58.100 0.043 0.000 1.163 377 Y CB -0.797 37.681 38.460 0.032 0.000 0.974 377 Y HN 0.524 nan 8.280 nan 0.000 0.511 378 T N 0.527 115.056 114.554 -0.041 0.000 2.653 378 T HA -0.252 4.062 4.350 -0.061 0.000 0.268 378 T C 1.454 176.062 174.700 -0.153 0.000 1.035 378 T CA 1.844 63.876 62.100 -0.113 0.000 1.154 378 T CB -0.444 68.429 68.868 0.009 0.000 0.862 378 T HN 0.522 nan 8.240 nan 0.000 0.441 379 D N 0.619 120.969 120.400 -0.084 0.000 2.149 379 D HA -0.015 4.589 4.640 -0.061 0.000 0.201 379 D C 2.456 178.731 176.300 -0.041 0.000 0.972 379 D CA 0.734 54.702 54.000 -0.054 0.000 0.835 379 D CB -0.143 40.638 40.800 -0.033 0.000 0.966 379 D HN 0.345 nan 8.370 nan 0.000 0.476 380 R N 0.249 120.721 120.500 -0.047 0.000 2.066 380 R HA -0.088 4.216 4.340 -0.061 0.000 0.232 380 R C 2.321 178.630 176.300 0.014 0.000 1.131 380 R CA 0.625 56.778 56.100 0.088 0.000 0.955 380 R CB -0.272 30.120 30.300 0.153 0.000 0.851 380 R HN 0.108 nan 8.270 nan 0.000 0.432 381 I N 1.109 121.517 120.570 -0.271 0.000 2.676 381 I HA -0.196 3.938 4.170 -0.061 0.000 0.259 381 I C 2.299 178.337 176.117 -0.131 0.000 1.194 381 I CA 1.261 62.398 61.300 -0.272 0.000 1.473 381 I CB -0.149 37.527 38.000 -0.540 0.000 1.096 381 I HN 0.149 nan 8.210 nan 0.000 0.443 382 Q N -0.404 119.336 119.800 -0.101 0.000 2.119 382 Q HA -0.138 4.166 4.340 -0.061 0.000 0.201 382 Q C 2.107 178.127 176.000 0.032 0.000 0.972 382 Q CA 1.836 57.619 55.803 -0.034 0.000 0.847 382 Q CB 0.064 28.783 28.738 -0.032 0.000 0.903 382 Q HN 0.412 nan 8.270 nan 0.000 0.433 383 V N 0.867 120.829 119.914 0.079 0.000 2.323 383 V HA -0.248 3.835 4.120 -0.061 0.000 0.244 383 V C 2.297 178.505 176.094 0.190 0.000 1.041 383 V CA 1.387 63.801 62.300 0.191 0.000 1.025 383 V CB -0.453 31.526 31.823 0.260 0.000 0.656 383 V HN 0.387 nan 8.190 nan 0.000 0.451 384 L N -0.686 120.573 121.223 0.060 0.000 2.012 384 L HA -0.205 4.098 4.340 -0.061 0.000 0.210 384 L C 2.795 179.644 176.870 -0.035 0.000 1.073 384 L CA 1.719 56.514 54.840 -0.075 0.000 0.748 384 L CB -0.666 41.273 42.059 -0.200 0.000 0.891 384 L HN 0.223 nan 8.230 nan 0.000 0.431 385 R N 0.028 120.519 120.500 -0.015 0.000 2.115 385 R HA -0.210 4.093 4.340 -0.061 0.000 0.239 385 R C 2.139 178.448 176.300 0.014 0.000 1.133 385 R CA 1.948 58.046 56.100 -0.004 0.000 0.935 385 R CB -0.526 29.771 30.300 -0.005 0.000 0.853 385 R HN 0.487 nan 8.270 nan 0.000 0.433 386 N N 0.330 119.058 118.700 0.046 0.000 2.244 386 N HA -0.164 4.539 4.740 -0.061 0.000 0.183 386 N C 1.795 177.233 175.510 -0.121 0.000 1.016 386 N CA 0.979 54.064 53.050 0.058 0.000 0.866 386 N CB -0.066 38.513 38.487 0.152 0.000 0.980 386 N HN 0.290 nan 8.380 nan 0.000 0.430 387 M N 0.693 120.206 119.600 -0.146 0.000 2.099 387 M HA -0.114 4.329 4.480 -0.061 0.000 0.262 387 M C 1.799 177.903 176.300 -0.326 0.000 1.067 387 M CA 1.253 56.285 55.300 -0.446 0.000 1.124 387 M CB 0.113 32.600 32.600 -0.189 0.000 1.353 387 M HN -0.139 nan 8.290 nan 0.000 0.410 388 V N -0.364 119.453 119.914 -0.161 0.000 2.515 388 V HA -0.262 3.821 4.120 -0.061 0.000 0.250 388 V C 2.309 178.342 176.094 -0.102 0.000 1.058 388 V CA 2.103 64.324 62.300 -0.131 0.000 1.064 388 V CB -1.208 30.562 31.823 -0.089 0.000 0.675 388 V HN 0.588 nan 8.190 nan 0.000 0.461 389 H N -0.515 118.451 119.070 -0.173 0.000 2.395 389 H HA -0.125 4.402 4.556 -0.048 0.000 0.299 389 H C 2.175 177.394 175.328 -0.182 0.000 1.070 389 H CA 1.907 57.883 56.048 -0.120 0.000 1.356 389 H CB -0.501 29.222 29.762 -0.065 0.000 1.401 389 H HN 0.412 nan 8.280 nan 0.000 0.524 390 C N 0.309 119.327 119.300 -0.470 0.000 2.446 390 C HA 0.110 4.533 4.460 -0.061 0.000 0.277 390 C C 3.099 177.967 174.990 -0.203 0.000 1.275 390 C CA 0.878 59.462 59.018 -0.723 0.000 1.727 390 C CB -1.218 25.651 27.740 -1.451 0.000 2.010 390 C HN 0.768 nan 8.230 nan 0.000 0.486 391 A N 0.532 123.259 122.820 -0.156 0.000 1.908 391 A HA -0.253 4.031 4.320 -0.061 0.000 0.218 391 A C 1.872 179.425 177.584 -0.052 0.000 1.181 391 A CA 2.350 54.379 52.037 -0.013 0.000 0.627 391 A CB -0.709 18.246 19.000 -0.076 0.000 0.818 391 A HN 0.543 nan 8.150 nan 0.000 0.445 392 D N -0.187 120.167 120.400 -0.077 0.000 2.144 392 D HA -0.077 4.527 4.640 -0.061 0.000 0.199 392 D C 1.127 177.492 176.300 0.109 0.000 0.984 392 D CA 0.931 54.954 54.000 0.038 0.000 0.834 392 D CB -0.134 40.741 40.800 0.125 0.000 0.955 392 D HN 0.412 nan 8.370 nan 0.000 0.465 393 L N 0.453 121.705 121.223 0.048 0.000 2.978 393 L HA 0.199 4.502 4.340 -0.061 0.000 0.239 393 L C 1.343 178.357 176.870 0.240 0.000 1.293 393 L CA -0.060 54.844 54.840 0.107 0.000 1.085 393 L CB 0.156 42.191 42.059 -0.040 0.000 1.432 393 L HN -0.013 nan 8.230 nan 0.000 0.512 394 S N -3.091 112.722 115.700 0.187 0.000 2.535 394 S HA -0.003 4.431 4.470 -0.061 0.000 0.214 394 S C 1.215 175.753 174.600 -0.103 0.000 0.980 394 S CA -0.147 58.162 58.200 0.181 0.000 0.907 394 S CB -0.233 63.122 63.200 0.258 0.000 0.790 394 S HN 0.512 nan 8.310 nan 0.000 0.510 395 N N 3.041 121.647 118.700 -0.156 0.000 2.060 395 N HA -0.081 4.622 4.740 -0.061 0.000 0.195 395 N C -1.320 173.980 175.510 -0.350 0.000 1.028 395 N CA 1.644 54.573 53.050 -0.201 0.000 0.861 395 N CB -0.940 37.500 38.487 -0.078 0.000 1.029 395 N HN 0.438 nan 8.380 nan 0.000 0.428 396 P HA -0.060 nan 4.420 nan 0.000 0.230 396 P C 0.939 177.939 177.300 -0.499 0.000 1.158 396 P CA 1.150 63.614 63.100 -1.059 0.000 0.769 396 P CB -0.037 31.227 31.700 -0.727 0.000 0.807 397 T N -4.990 109.359 114.554 -0.342 0.000 3.107 397 T HA 0.151 4.465 4.350 -0.061 0.000 0.249 397 T C 0.825 175.557 174.700 0.053 0.000 1.096 397 T CA -0.093 61.880 62.100 -0.212 0.000 1.012 397 T CB -0.219 68.368 68.868 -0.469 0.000 0.977 397 T HN -0.115 nan 8.240 nan 0.000 0.527 398 K N 2.406 122.783 120.400 -0.038 0.000 2.148 398 K HA 0.445 4.729 4.320 -0.061 0.000 0.239 398 K C 0.592 177.232 176.600 0.066 0.000 1.018 398 K CA -0.341 55.932 56.287 -0.023 0.000 0.923 398 K CB 1.062 33.521 32.500 -0.070 0.000 1.117 398 K HN 0.419 nan 8.250 nan 0.000 0.477 399 S N 0.276 116.014 115.700 0.062 0.000 2.563 399 S HA -0.058 4.376 4.470 -0.061 0.000 0.284 399 S C 1.380 176.013 174.600 0.056 0.000 1.331 399 S CA -0.485 57.744 58.200 0.049 0.000 1.047 399 S CB 0.312 63.524 63.200 0.019 0.000 0.859 399 S HN 0.563 nan 8.310 nan 0.000 0.514 400 L N 2.064 123.282 121.223 -0.009 0.000 2.021 400 L HA -0.169 4.135 4.340 -0.061 0.000 0.215 400 L C 2.586 179.352 176.870 -0.173 0.000 1.074 400 L CA 2.574 57.346 54.840 -0.113 0.000 0.760 400 L CB -1.168 40.690 42.059 -0.335 0.000 0.889 400 L HN 1.036 nan 8.230 nan 0.000 0.433 401 E N -0.793 119.304 120.200 -0.172 0.000 2.097 401 E HA -0.255 4.059 4.350 -0.061 0.000 0.196 401 E C 2.217 178.710 176.600 -0.179 0.000 1.000 401 E CA 1.834 58.116 56.400 -0.197 0.000 0.804 401 E CB -0.212 29.391 29.700 -0.163 0.000 0.740 401 E HN 0.620 nan 8.360 nan 0.000 0.454 402 L N -0.124 121.063 121.223 -0.060 0.000 2.044 402 L HA -0.164 4.140 4.340 -0.061 0.000 0.205 402 L C 2.646 179.621 176.870 0.176 0.000 1.075 402 L CA 0.991 55.836 54.840 0.008 0.000 0.747 402 L CB -0.659 41.510 42.059 0.184 0.000 0.903 402 L HN 0.293 nan 8.230 nan 0.000 0.435 403 Y N 1.659 122.044 120.300 0.142 0.000 2.165 403 Y HA -0.259 4.266 4.550 -0.042 0.000 0.286 403 Y C 2.646 178.673 175.900 0.211 0.000 1.155 403 Y CA 1.500 59.759 58.100 0.265 0.000 1.164 403 Y CB -0.483 38.095 38.460 0.196 0.000 0.978 403 Y HN 0.049 nan 8.280 nan 0.000 0.513 404 R N -0.239 120.265 120.500 0.007 0.000 2.115 404 R HA -0.153 4.151 4.340 -0.061 0.000 0.230 404 R C 2.313 178.576 176.300 -0.062 0.000 1.111 404 R CA 1.608 57.650 56.100 -0.096 0.000 0.976 404 R CB -0.239 29.910 30.300 -0.251 0.000 0.870 404 R HN 0.510 nan 8.270 nan 0.000 0.445 405 Q N -0.895 118.796 119.800 -0.181 0.000 2.123 405 Q HA -0.150 4.153 4.340 -0.061 0.000 0.199 405 Q C 1.662 177.613 176.000 -0.082 0.000 0.966 405 Q CA 1.308 56.921 55.803 -0.317 0.000 0.845 405 Q CB -0.045 28.186 28.738 -0.845 0.000 0.907 405 Q HN 0.465 nan 8.270 nan 0.000 0.439 406 W N 0.401 121.806 121.300 0.174 0.000 2.388 406 W HA -0.138 4.557 4.660 0.060 0.000 0.294 406 W C 2.359 178.991 176.519 0.188 0.000 1.212 406 W CA 0.933 58.437 57.345 0.265 0.000 1.271 406 W CB -0.124 29.541 29.460 0.343 0.000 1.126 406 W HN 0.070 nan 8.180 nan 0.000 0.535 407 T N 0.082 114.838 114.554 0.336 0.000 2.737 407 T HA -0.197 4.117 4.350 -0.061 0.000 0.265 407 T C 1.056 175.757 174.700 0.001 0.000 1.038 407 T CA 1.764 63.924 62.100 0.101 0.000 1.144 407 T CB -0.526 68.358 68.868 0.026 0.000 0.866 407 T HN 0.001 nan 8.240 nan 0.000 0.434 408 D N 0.854 121.267 120.400 0.022 0.000 2.158 408 D HA -0.069 4.534 4.640 -0.061 0.000 0.197 408 D C 2.375 178.663 176.300 -0.020 0.000 0.995 408 D CA 1.066 55.053 54.000 -0.022 0.000 0.846 408 D CB -0.180 40.598 40.800 -0.036 0.000 0.941 408 D HN 0.333 nan 8.370 nan 0.000 0.456 409 R N -0.372 120.170 120.500 0.070 0.000 2.073 409 R HA 0.006 4.309 4.340 -0.061 0.000 0.229 409 R C 2.273 178.615 176.300 0.071 0.000 1.120 409 R CA 0.348 56.519 56.100 0.118 0.000 0.967 409 R CB -0.253 30.187 30.300 0.235 0.000 0.862 409 R HN 0.126 nan 8.270 nan 0.000 0.436 410 I N 0.656 121.218 120.570 -0.014 0.000 2.394 410 I HA -0.218 3.916 4.170 -0.061 0.000 0.251 410 I C 1.863 177.632 176.117 -0.580 0.000 1.136 410 I CA 1.418 62.438 61.300 -0.467 0.000 1.425 410 I CB 0.045 37.503 38.000 -0.902 0.000 1.079 410 I HN 0.113 nan 8.210 nan 0.000 0.425 411 M N -0.426 118.886 119.600 -0.479 0.000 2.132 411 M HA -0.178 4.265 4.480 -0.061 0.000 0.263 411 M C 2.225 178.220 176.300 -0.509 0.000 1.065 411 M CA 1.440 56.344 55.300 -0.660 0.000 1.122 411 M CB -1.400 30.812 32.600 -0.646 0.000 1.365 411 M HN 0.328 nan 8.290 nan 0.000 0.411 412 E N 0.464 120.534 120.200 -0.218 0.000 2.049 412 E HA -0.273 4.041 4.350 -0.061 0.000 0.198 412 E C 1.969 178.588 176.600 0.032 0.000 1.007 412 E CA 1.907 58.287 56.400 -0.034 0.000 0.809 412 E CB -0.015 29.692 29.700 0.011 0.000 0.749 412 E HN 0.559 nan 8.360 nan 0.000 0.450 413 E N -0.829 119.387 120.200 0.027 0.000 2.051 413 E HA -0.189 4.125 4.350 -0.061 0.000 0.192 413 E C 1.902 178.638 176.600 0.226 0.000 0.991 413 E CA 1.086 57.562 56.400 0.127 0.000 0.799 413 E CB -0.133 29.665 29.700 0.163 0.000 0.748 413 E HN 0.235 nan 8.360 nan 0.000 0.449 414 F N 0.037 119.928 119.950 -0.099 0.000 2.134 414 F HA -0.148 4.343 4.527 -0.060 0.000 0.299 414 F C 2.068 177.925 175.800 0.095 0.000 1.097 414 F CA 0.822 58.780 58.000 -0.070 0.000 1.264 414 F CB -0.626 38.267 39.000 -0.177 0.000 1.001 414 F HN 0.136 nan 8.300 nan 0.000 0.479 415 F N 0.134 120.171 119.950 0.146 0.000 2.259 415 F HA -0.139 4.356 4.527 -0.054 0.000 0.298 415 F C 2.526 178.331 175.800 0.009 0.000 1.088 415 F CA 0.806 58.832 58.000 0.043 0.000 1.358 415 F CB -1.476 37.530 39.000 0.011 0.000 1.040 415 F HN 0.102 nan 8.300 nan 0.000 0.505 416 Q N 0.155 120.075 119.800 0.200 0.000 2.124 416 Q HA -0.253 4.051 4.340 -0.061 0.000 0.202 416 Q C 2.306 178.322 176.000 0.026 0.000 0.977 416 Q CA 1.630 57.490 55.803 0.095 0.000 0.850 416 Q CB -0.147 28.638 28.738 0.078 0.000 0.901 416 Q HN 0.518 nan 8.270 nan 0.000 0.429 417 Q N -0.842 118.957 119.800 -0.001 0.000 2.079 417 Q HA -0.138 4.166 4.340 -0.061 0.000 0.200 417 Q C 1.905 177.874 176.000 -0.052 0.000 0.974 417 Q CA 1.523 57.237 55.803 -0.149 0.000 0.840 417 Q CB -0.319 28.290 28.738 -0.216 0.000 0.898 417 Q HN 0.478 nan 8.270 nan 0.000 0.430 418 G N 0.683 109.505 108.800 0.036 0.000 2.440 418 G HA2 -0.279 3.645 3.960 -0.061 0.000 0.218 418 G HA3 -0.279 3.645 3.960 -0.061 0.000 0.218 418 G C 0.940 175.866 174.900 0.043 0.000 1.154 418 G CA 1.099 46.231 45.100 0.052 0.000 0.767 418 G HN 0.398 nan 8.290 nan 0.000 0.552 419 D N 0.662 121.082 120.400 0.034 0.000 2.144 419 D HA -0.045 4.559 4.640 -0.061 0.000 0.199 419 D C 2.467 178.801 176.300 0.058 0.000 0.984 419 D CA 0.829 54.851 54.000 0.036 0.000 0.834 419 D CB -0.149 40.669 40.800 0.030 0.000 0.955 419 D HN 0.315 nan 8.370 nan 0.000 0.465 420 K N 0.556 120.990 120.400 0.056 0.000 2.097 420 K HA -0.089 4.195 4.320 -0.061 0.000 0.205 420 K C 2.082 178.795 176.600 0.187 0.000 1.050 420 K CA 0.719 57.069 56.287 0.106 0.000 0.938 420 K CB 0.019 32.559 32.500 0.067 0.000 0.718 420 K HN 0.198 nan 8.250 nan 0.000 0.442 421 E N 0.612 120.930 120.200 0.197 0.000 2.051 421 E HA -0.180 4.133 4.350 -0.061 0.000 0.192 421 E C 2.169 178.837 176.600 0.112 0.000 0.991 421 E CA 0.994 57.518 56.400 0.205 0.000 0.799 421 E CB 0.035 29.842 29.700 0.179 0.000 0.748 421 E HN 0.163 nan 8.360 nan 0.000 0.449 422 R N 0.928 121.480 120.500 0.087 0.000 2.083 422 R HA -0.204 4.099 4.340 -0.061 0.000 0.237 422 R C 2.067 178.402 176.300 0.059 0.000 1.137 422 R CA 1.719 57.859 56.100 0.066 0.000 0.951 422 R CB -0.041 30.300 30.300 0.068 0.000 0.851 422 R HN 0.117 nan 8.270 nan 0.000 0.434 423 E N -0.233 120.006 120.200 0.066 0.000 2.097 423 E HA -0.210 4.104 4.350 -0.061 0.000 0.196 423 E C 1.869 178.498 176.600 0.049 0.000 1.000 423 E CA 1.573 58.006 56.400 0.056 0.000 0.804 423 E CB 0.073 29.810 29.700 0.062 0.000 0.740 423 E HN 0.286 nan 8.360 nan 0.000 0.454 424 R N -1.038 119.497 120.500 0.058 0.000 2.310 424 R HA 0.105 4.409 4.340 -0.061 0.000 0.202 424 R C 0.840 177.152 176.300 0.020 0.000 0.933 424 R CA 0.496 56.618 56.100 0.037 0.000 1.054 424 R CB 0.557 30.879 30.300 0.037 0.000 0.985 424 R HN 0.227 nan 8.270 nan 0.000 0.489 425 G N 1.750 110.565 108.800 0.025 0.000 2.198 425 G HA2 -0.293 3.631 3.960 -0.061 0.000 0.257 425 G HA3 -0.293 3.631 3.960 -0.061 0.000 0.257 425 G C 0.075 174.979 174.900 0.008 0.000 1.042 425 G CA 0.183 45.292 45.100 0.015 0.000 0.791 425 G HN 0.166 nan 8.290 nan 0.000 0.502 426 M N -0.414 119.195 119.600 0.016 0.000 2.471 426 M HA 0.416 4.860 4.480 -0.061 0.000 0.309 426 M C 0.686 176.998 176.300 0.020 0.000 1.186 426 M CA -0.604 54.700 55.300 0.006 0.000 1.008 426 M CB 0.970 33.571 32.600 0.002 0.000 1.551 426 M HN 0.187 nan 8.290 nan 0.000 0.477 427 E N 1.308 121.516 120.200 0.012 0.000 2.384 427 E HA 0.166 4.479 4.350 -0.061 0.000 0.266 427 E C -1.053 175.566 176.600 0.033 0.000 1.012 427 E CA -0.037 56.373 56.400 0.018 0.000 0.901 427 E CB 0.568 30.273 29.700 0.009 0.000 0.967 427 E HN 0.355 nan 8.360 nan 0.000 0.435 428 I N 2.614 123.205 120.570 0.036 0.000 2.416 428 I HA 0.011 4.145 4.170 -0.061 0.000 0.288 428 I C 0.226 176.363 176.117 0.032 0.000 1.051 428 I CA -0.162 61.164 61.300 0.044 0.000 1.375 428 I CB 1.143 39.170 38.000 0.046 0.000 1.407 428 I HN 0.348 nan 8.210 nan 0.000 0.516 429 S N 8.203 123.919 115.700 0.027 0.000 2.525 429 S HA 0.051 4.485 4.470 -0.061 0.000 0.285 429 S C -1.413 173.199 174.600 0.020 0.000 1.283 429 S CA -0.814 57.388 58.200 0.002 0.000 1.072 429 S CB 0.484 63.659 63.200 -0.042 0.000 0.867 429 S HN 0.497 nan 8.310 nan 0.000 0.492 430 P HA -0.098 nan 4.420 nan 0.000 0.217 430 P C 0.401 177.756 177.300 0.091 0.000 1.148 430 P CA 1.243 64.372 63.100 0.048 0.000 0.828 430 P CB 0.189 31.912 31.700 0.037 0.000 0.783 434 K N 2.006 121.865 120.400 -0.901 0.000 2.362 434 K HA -0.084 4.200 4.320 -0.061 0.000 0.200 434 K C 0.706 176.868 176.600 -0.731 0.000 1.046 434 K CA 0.820 56.221 56.287 -1.477 0.000 0.952 434 K CB 0.004 31.613 32.500 -1.485 0.000 0.753 434 K HN 0.365 nan 8.250 nan 0.000 0.466 435 H N 0.540 119.435 119.070 -0.291 0.000 2.535 435 H HA 0.080 4.600 4.556 -0.059 0.000 0.273 435 H C 0.860 176.132 175.328 -0.093 0.000 0.983 435 H CA 1.396 57.352 56.048 -0.152 0.000 1.238 435 H CB 0.692 30.391 29.762 -0.105 0.000 1.412 435 H HN 0.369 nan 8.280 nan 0.000 0.562 436 T N -1.125 113.434 114.554 0.009 0.000 3.057 436 T HA 0.287 4.601 4.350 -0.061 0.000 0.254 436 T C 1.066 175.793 174.700 0.045 0.000 0.965 436 T CA 0.227 62.346 62.100 0.032 0.000 0.978 436 T CB 0.246 69.138 68.868 0.040 0.000 1.169 436 T HN 0.273 nan 8.240 nan 0.000 0.489 437 A N 2.350 125.205 122.820 0.059 0.000 2.492 437 A HA 0.559 4.842 4.320 -0.061 0.000 0.254 437 A C 0.566 178.256 177.584 0.176 0.000 1.091 437 A CA -0.202 51.924 52.037 0.148 0.000 0.768 437 A CB 0.027 19.187 19.000 0.266 0.000 1.028 437 A HN 0.286 nan 8.150 nan 0.000 0.498 438 S N 2.736 118.515 115.700 0.132 0.000 2.474 438 S HA 0.242 4.676 4.470 -0.061 0.000 0.276 438 S C 1.196 175.869 174.600 0.121 0.000 1.227 438 S CA -0.557 57.714 58.200 0.117 0.000 1.050 438 S CB 0.530 63.780 63.200 0.084 0.000 0.939 438 S HN 0.621 nan 8.310 nan 0.000 0.490 439 V N 5.308 125.298 119.914 0.126 0.000 2.343 439 V HA -0.109 3.974 4.120 -0.061 0.000 0.247 439 V C 2.212 178.323 176.094 0.028 0.000 1.051 439 V CA 2.091 64.428 62.300 0.061 0.000 1.036 439 V CB -0.870 30.997 31.823 0.073 0.000 0.654 439 V HN 0.791 nan 8.190 nan 0.000 0.451 440 E N 0.287 120.546 120.200 0.098 0.000 2.028 440 E HA -0.156 4.158 4.350 -0.061 0.000 0.191 440 E C 2.225 178.879 176.600 0.090 0.000 0.988 440 E CA 1.096 57.588 56.400 0.153 0.000 0.799 440 E CB -0.323 29.469 29.700 0.154 0.000 0.755 440 E HN 0.510 nan 8.360 nan 0.000 0.447 441 K N 0.367 120.817 120.400 0.082 0.000 2.103 441 K HA -0.069 4.215 4.320 -0.061 0.000 0.207 441 K C 2.280 178.933 176.600 0.090 0.000 1.048 441 K CA 1.412 57.752 56.287 0.088 0.000 0.930 441 K CB -0.154 32.395 32.500 0.080 0.000 0.716 441 K HN -0.029 nan 8.250 nan 0.000 0.444 442 S N 0.894 116.632 115.700 0.063 0.000 2.402 442 S HA -0.110 4.324 4.470 -0.061 0.000 0.229 442 S C 1.849 176.492 174.600 0.070 0.000 1.021 442 S CA 0.958 59.194 58.200 0.060 0.000 0.974 442 S CB -0.052 63.164 63.200 0.027 0.000 0.800 442 S HN 0.256 nan 8.310 nan 0.000 0.484 443 Q N 0.710 120.499 119.800 -0.019 0.000 2.083 443 Q HA 0.063 4.366 4.340 -0.061 0.000 0.198 443 Q C 2.449 178.542 176.000 0.156 0.000 0.969 443 Q CA 0.834 56.635 55.803 -0.004 0.000 0.838 443 Q CB -0.773 27.646 28.738 -0.532 0.000 0.900 443 Q HN 0.417 nan 8.270 nan 0.000 0.436 444 V N 0.518 120.514 119.914 0.136 0.000 2.343 444 V HA -0.213 3.871 4.120 -0.061 0.000 0.247 444 V C 2.296 178.520 176.094 0.217 0.000 1.051 444 V CA 2.009 64.417 62.300 0.180 0.000 1.036 444 V CB -1.201 30.719 31.823 0.161 0.000 0.654 444 V HN 0.436 nan 8.190 nan 0.000 0.451 445 G N -0.905 108.050 108.800 0.258 0.000 2.418 445 G HA2 -0.308 3.615 3.960 -0.061 0.000 0.217 445 G HA3 -0.308 3.615 3.960 -0.061 0.000 0.217 445 G C 1.541 176.706 174.900 0.442 0.000 1.158 445 G CA 0.953 46.283 45.100 0.383 0.000 0.771 445 G HN 0.458 nan 8.290 nan 0.000 0.545 446 F N 1.570 121.619 119.950 0.165 0.000 2.134 446 F HA 0.016 4.490 4.527 -0.088 0.000 0.299 446 F C 2.422 178.308 175.800 0.142 0.000 1.097 446 F CA 0.798 58.876 58.000 0.129 0.000 1.264 446 F CB -0.252 38.784 39.000 0.060 0.000 1.001 446 F HN 0.117 nan 8.300 nan 0.000 0.479 447 I N -0.173 120.441 120.570 0.074 0.000 2.233 447 I HA -0.260 3.873 4.170 -0.061 0.000 0.243 447 I C 2.033 178.168 176.117 0.030 0.000 1.093 447 I CA 1.464 62.750 61.300 -0.025 0.000 1.380 447 I CB -0.611 37.428 38.000 0.065 0.000 1.067 447 I HN -0.008 nan 8.210 nan 0.000 0.413 448 D N 0.277 120.701 120.400 0.040 0.000 2.117 448 D HA -0.187 4.417 4.640 -0.061 0.000 0.197 448 D C 1.871 178.038 176.300 -0.222 0.000 0.987 448 D CA 1.758 55.680 54.000 -0.131 0.000 0.829 448 D CB -0.196 40.431 40.800 -0.287 0.000 0.961 448 D HN 0.407 nan 8.370 nan 0.000 0.460 449 Y N -1.143 119.217 120.300 0.100 0.000 2.478 449 Y HA 0.283 4.794 4.550 -0.065 0.000 0.261 449 Y C 1.784 177.748 175.900 0.106 0.000 1.127 449 Y CA 0.013 58.180 58.100 0.112 0.000 1.288 449 Y CB 0.613 39.145 38.460 0.119 0.000 1.084 449 Y HN -0.109 nan 8.280 nan 0.000 0.530 450 I N -2.893 117.759 120.570 0.137 0.000 3.814 450 I HA -0.041 4.092 4.170 -0.061 0.000 0.264 450 I C 1.717 177.790 176.117 -0.075 0.000 1.145 450 I CA 0.302 61.610 61.300 0.013 0.000 1.375 450 I CB -0.073 37.864 38.000 -0.105 0.000 1.638 450 I HN -0.261 nan 8.210 nan 0.000 0.432 451 V N 0.602 120.360 119.914 -0.260 0.000 2.270 451 V HA -0.301 3.783 4.120 -0.061 0.000 0.245 451 V C 2.439 178.619 176.094 0.144 0.000 1.043 451 V CA 2.571 64.790 62.300 -0.134 0.000 1.014 451 V CB -0.910 30.699 31.823 -0.356 0.000 0.645 451 V HN 0.505 nan 8.190 nan 0.000 0.447 452 H N 1.462 120.548 119.070 0.026 0.000 2.290 452 H HA -0.101 4.417 4.556 -0.062 0.000 0.298 452 H C -0.130 175.262 175.328 0.106 0.000 1.087 452 H CA 2.380 58.475 56.048 0.079 0.000 1.291 452 H CB -1.360 28.413 29.762 0.018 0.000 1.369 452 H HN 0.293 nan 8.280 nan 0.000 0.492 453 P HA -0.178 nan 4.420 nan 0.000 0.216 453 P C 1.680 178.956 177.300 -0.040 0.000 1.150 453 P CA 1.308 64.378 63.100 -0.050 0.000 0.843 453 P CB -0.098 31.647 31.700 0.076 0.000 0.787 454 L N -2.007 119.227 121.223 0.019 0.000 2.027 454 L HA -0.029 4.274 4.340 -0.061 0.000 0.206 454 L C 2.025 178.833 176.870 -0.103 0.000 1.074 454 L CA 1.738 56.550 54.840 -0.046 0.000 0.745 454 L CB -1.389 40.614 42.059 -0.093 0.000 0.898 454 L HN -0.048 nan 8.230 nan 0.000 0.433 455 W N 0.140 121.410 121.300 -0.049 0.000 2.467 455 W HA -0.049 4.511 4.660 -0.168 0.000 0.275 455 W C 2.590 179.097 176.519 -0.021 0.000 1.239 455 W CA 1.103 58.449 57.345 0.001 0.000 1.266 455 W CB -0.063 29.380 29.460 -0.029 0.000 1.112 455 W HN 0.266 nan 8.180 nan 0.000 0.576 456 E N -0.229 119.981 120.200 0.016 0.000 2.110 456 E HA -0.191 4.123 4.350 -0.061 0.000 0.193 456 E C 1.709 178.298 176.600 -0.018 0.000 0.988 456 E CA 1.823 58.167 56.400 -0.093 0.000 0.804 456 E CB -0.025 29.465 29.700 -0.349 0.000 0.745 456 E HN 0.129 nan 8.360 nan 0.000 0.458 457 T N 0.652 115.197 114.554 -0.015 0.000 2.812 457 T HA -0.138 4.176 4.350 -0.061 0.000 0.264 457 T C 1.224 175.924 174.700 -0.000 0.000 1.042 457 T CA 0.889 62.979 62.100 -0.017 0.000 1.140 457 T CB -0.369 68.487 68.868 -0.021 0.000 0.870 457 T HN 0.426 nan 8.240 nan 0.000 0.445 458 W N 2.339 123.566 121.300 -0.122 0.000 2.355 458 W HA -0.102 4.575 4.660 0.029 0.000 0.309 458 W C 2.443 178.935 176.519 -0.044 0.000 1.206 458 W CA 1.237 58.503 57.345 -0.131 0.000 1.284 458 W CB -0.585 28.696 29.460 -0.298 0.000 1.145 458 W HN 0.295 nan 8.180 nan 0.000 0.502 459 A N 0.747 123.626 122.820 0.098 0.000 1.948 459 A HA -0.288 3.995 4.320 -0.061 0.000 0.220 459 A C 1.600 179.122 177.584 -0.103 0.000 1.177 459 A CA 2.437 54.485 52.037 0.019 0.000 0.636 459 A CB -1.177 17.878 19.000 0.092 0.000 0.815 459 A HN 0.343 nan 8.150 nan 0.000 0.449 460 D N -0.960 119.378 120.400 -0.103 0.000 2.117 460 D HA -0.111 4.493 4.640 -0.061 0.000 0.197 460 D C 1.768 177.959 176.300 -0.182 0.000 0.987 460 D CA 1.113 55.044 54.000 -0.114 0.000 0.829 460 D CB -0.155 40.591 40.800 -0.089 0.000 0.961 460 D HN 0.313 nan 8.370 nan 0.000 0.460 461 L N 0.094 121.149 121.223 -0.280 0.000 2.131 461 L HA -0.054 4.250 4.340 -0.061 0.000 0.210 461 L C 1.451 178.089 176.870 -0.386 0.000 1.092 461 L CA 1.208 55.834 54.840 -0.357 0.000 0.759 461 L CB 0.039 41.785 42.059 -0.521 0.000 0.903 461 L HN 0.130 nan 8.230 nan 0.000 0.435 462 V N -2.385 117.270 119.914 -0.431 0.000 2.988 462 V HA 0.303 4.387 4.120 -0.061 0.000 0.356 462 V C 0.243 176.224 176.094 -0.188 0.000 1.380 462 V CA -0.368 61.732 62.300 -0.333 0.000 1.184 462 V CB -0.881 30.686 31.823 -0.426 0.000 1.204 462 V HN 0.552 nan 8.190 nan 0.000 0.530 463 Q N 1.585 121.295 119.800 -0.151 0.000 2.395 463 Q HA 0.391 4.694 4.340 -0.061 0.000 0.271 463 Q C -1.708 174.248 176.000 -0.074 0.000 1.026 463 Q CA -0.578 55.171 55.803 -0.091 0.000 0.900 463 Q CB 0.304 28.998 28.738 -0.073 0.000 1.266 463 Q HN 0.370 nan 8.270 nan 0.000 0.430 464 P HA 0.102 nan 4.420 nan 0.000 0.254 464 P C -0.688 176.591 177.300 -0.035 0.000 1.494 464 P CA -0.105 62.972 63.100 -0.039 0.000 0.961 464 P CB 0.424 32.107 31.700 -0.029 0.000 1.493 465 D N 1.562 121.936 120.400 -0.043 0.000 2.149 465 D HA -0.127 4.477 4.640 -0.061 0.000 0.198 465 D C 1.544 177.830 176.300 -0.024 0.000 0.990 465 D CA 1.440 55.421 54.000 -0.031 0.000 0.839 465 D CB -0.358 40.425 40.800 -0.028 0.000 0.948 465 D HN 0.258 nan 8.370 nan 0.000 0.460 466 A N 0.174 122.995 122.820 0.001 0.000 2.507 466 A HA 0.102 4.386 4.320 -0.061 0.000 0.270 466 A C 1.685 179.267 177.584 -0.004 0.000 1.318 466 A CA -0.149 51.898 52.037 0.017 0.000 0.924 466 A CB 0.237 19.359 19.000 0.202 0.000 1.061 466 A HN -0.081 nan 8.150 nan 0.000 0.516 467 Q N 0.942 120.733 119.800 -0.014 0.000 2.119 467 Q HA -0.151 4.153 4.340 -0.061 0.000 0.201 467 Q C 0.989 176.976 176.000 -0.022 0.000 0.972 467 Q CA 2.207 58.006 55.803 -0.006 0.000 0.847 467 Q CB -0.137 28.598 28.738 -0.005 0.000 0.903 467 Q HN 0.623 nan 8.270 nan 0.000 0.433 468 D N -0.299 120.075 120.400 -0.044 0.000 2.117 468 D HA -0.119 4.484 4.640 -0.061 0.000 0.198 468 D C 1.910 178.165 176.300 -0.075 0.000 0.982 468 D CA 0.927 54.900 54.000 -0.044 0.000 0.828 468 D CB -0.165 40.611 40.800 -0.040 0.000 0.967 468 D HN 0.327 nan 8.370 nan 0.000 0.464 469 I N 0.440 120.913 120.570 -0.162 0.000 2.194 469 I HA -0.272 3.862 4.170 -0.061 0.000 0.246 469 I C 2.235 178.240 176.117 -0.187 0.000 1.093 469 I CA 0.600 61.739 61.300 -0.269 0.000 1.355 469 I CB 0.032 37.716 38.000 -0.526 0.000 1.046 469 I HN -0.005 nan 8.210 nan 0.000 0.413 470 L N 0.320 121.491 121.223 -0.087 0.000 2.093 470 L HA -0.209 4.094 4.340 -0.061 0.000 0.208 470 L C 1.956 178.834 176.870 0.014 0.000 1.085 470 L CA 1.868 56.707 54.840 -0.001 0.000 0.755 470 L CB -0.833 41.268 42.059 0.070 0.000 0.904 470 L HN 0.197 nan 8.230 nan 0.000 0.435 471 D N -1.394 119.008 120.400 0.003 0.000 2.117 471 D HA -0.147 4.457 4.640 -0.061 0.000 0.197 471 D C 2.043 178.352 176.300 0.016 0.000 0.987 471 D CA 1.719 55.727 54.000 0.014 0.000 0.829 471 D CB -0.201 40.606 40.800 0.011 0.000 0.961 471 D HN 0.284 nan 8.370 nan 0.000 0.460 472 T N 1.432 115.988 114.554 0.003 0.000 2.746 472 T HA -0.148 4.166 4.350 -0.061 0.000 0.267 472 T C 1.914 176.629 174.700 0.025 0.000 1.039 472 T CA 0.590 62.703 62.100 0.021 0.000 1.142 472 T CB -0.358 68.527 68.868 0.029 0.000 0.866 472 T HN 0.032 nan 8.240 nan 0.000 0.444 473 L N 1.548 122.759 121.223 -0.020 0.000 1.989 473 L HA -0.095 4.208 4.340 -0.061 0.000 0.211 473 L C 2.253 179.150 176.870 0.044 0.000 1.071 473 L CA 1.867 56.694 54.840 -0.023 0.000 0.749 473 L CB -0.753 41.263 42.059 -0.072 0.000 0.890 473 L HN 0.266 nan 8.230 nan 0.000 0.431 474 E N -0.704 119.515 120.200 0.033 0.000 2.110 474 E HA -0.211 4.103 4.350 -0.061 0.000 0.193 474 E C 1.789 178.428 176.600 0.065 0.000 0.988 474 E CA 1.234 57.646 56.400 0.020 0.000 0.804 474 E CB -0.141 29.554 29.700 -0.007 0.000 0.745 474 E HN 0.551 nan 8.360 nan 0.000 0.458 475 D N 0.417 120.863 120.400 0.077 0.000 2.117 475 D HA -0.106 4.498 4.640 -0.061 0.000 0.198 475 D C 1.620 178.026 176.300 0.177 0.000 0.982 475 D CA 0.779 54.841 54.000 0.104 0.000 0.828 475 D CB -0.287 40.560 40.800 0.079 0.000 0.967 475 D HN 0.064 nan 8.370 nan 0.000 0.464 476 N N 0.592 119.415 118.700 0.205 0.000 2.188 476 N HA -0.122 4.581 4.740 -0.061 0.000 0.184 476 N C 1.727 177.518 175.510 0.468 0.000 1.018 476 N CA 0.406 53.669 53.050 0.356 0.000 0.858 476 N CB -0.201 38.565 38.487 0.464 0.000 0.989 476 N HN 0.154 nan 8.380 nan 0.000 0.426 477 R N 1.168 121.866 120.500 0.330 0.000 2.081 477 R HA -0.023 4.281 4.340 -0.061 0.000 0.235 477 R C 0.958 177.408 176.300 0.251 0.000 1.131 477 R CA 1.152 57.426 56.100 0.290 0.000 0.960 477 R CB -0.189 30.194 30.300 0.139 0.000 0.856 477 R HN 0.218 nan 8.270 nan 0.000 0.436 478 N N -0.194 118.622 118.700 0.193 0.000 2.270 478 N HA -0.171 4.533 4.740 -0.061 0.000 0.181 478 N C 1.285 176.886 175.510 0.152 0.000 1.016 478 N CA 1.061 54.194 53.050 0.138 0.000 0.870 478 N CB -0.516 38.031 38.487 0.099 0.000 0.979 478 N HN 0.330 nan 8.380 nan 0.000 0.431 479 W N 0.974 122.293 121.300 0.032 0.000 2.379 479 W HA -0.142 4.482 4.660 -0.060 0.000 0.307 479 W C 1.739 178.203 176.519 -0.092 0.000 1.200 479 W CA 1.187 58.498 57.345 -0.056 0.000 1.297 479 W CB -0.593 28.793 29.460 -0.123 0.000 1.140 479 W HN -0.003 nan 8.180 nan 0.000 0.507 480 Y N 0.640 121.063 120.300 0.204 0.000 2.224 480 Y HA -0.304 4.209 4.550 -0.061 0.000 0.289 480 Y C 2.682 178.509 175.900 -0.122 0.000 1.146 480 Y CA 2.273 60.368 58.100 -0.008 0.000 1.182 480 Y CB -1.228 37.332 38.460 0.167 0.000 0.983 480 Y HN 0.066 nan 8.280 nan 0.000 0.524 481 Q N 0.557 120.414 119.800 0.095 0.000 2.096 481 Q HA -0.189 4.115 4.340 -0.061 0.000 0.204 481 Q C 2.317 178.272 176.000 -0.075 0.000 0.982 481 Q CA 2.406 58.227 55.803 0.029 0.000 0.850 481 Q CB -0.593 28.175 28.738 0.050 0.000 0.901 481 Q HN 0.412 nan 8.270 nan 0.000 0.422 482 S N -1.258 114.343 115.700 -0.165 0.000 2.481 482 S HA -0.045 4.388 4.470 -0.061 0.000 0.231 482 S C 1.582 175.998 174.600 -0.307 0.000 0.996 482 S CA 0.822 58.891 58.200 -0.218 0.000 0.942 482 S CB -0.132 62.933 63.200 -0.225 0.000 0.768 482 S HN 0.337 nan 8.310 nan 0.000 0.520 483 M N 0.989 120.333 119.600 -0.426 0.000 2.556 483 M HA 0.419 4.862 4.480 -0.061 0.000 0.245 483 M C 0.165 176.354 176.300 -0.186 0.000 1.128 483 M CA 0.153 55.212 55.300 -0.403 0.000 1.069 483 M CB -0.724 31.504 32.600 -0.619 0.000 1.469 483 M HN 0.329 nan 8.290 nan 0.000 0.494 484 I N 1.602 122.101 120.570 -0.118 0.000 2.325 484 I HA 0.175 4.309 4.170 -0.061 0.000 0.291 484 I C -1.701 174.388 176.117 -0.047 0.000 1.019 484 I CA -1.655 59.617 61.300 -0.048 0.000 1.302 484 I CB 0.743 38.738 38.000 -0.008 0.000 1.401 484 I HN 0.011 nan 8.210 nan 0.000 0.485 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 485 P CB 0.000 31.689 31.700 -0.019 0.000 0.726