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 1tb5_1_A DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TCIMYAIFQE RDLLKTFRIS DATA SEQUENCE SDTFITYMMT LEDHYHSDVA YHNSLHAADV AQSTHVLLST PALDAVFTDL DATA SEQUENCE EILAAIFAAA IHDVDHPGVS NQFLINTNSE LALMYNDESV LENHHLAVGF DATA SEQUENCE KLLQEEHCDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS LLADLKTMVE DATA SEQUENCE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL YRQWTDRIME DATA SEQUENCE EFFQQGDKER ERGMEISPMC DKHTASVEKS QVGFIDYIVH PLWETWADLV DATA SEQUENCE QPDAQDILDT LEDNRNWYQS MIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E C 0.000 176.556 176.600 -0.074 0.000 1.382 163 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 163 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 164 D N -0.525 119.795 120.400 -0.134 0.000 2.178 164 D HA -0.174 4.466 4.640 0.000 0.000 0.202 164 D C 1.454 177.561 176.300 -0.321 0.000 0.974 164 D CA 1.599 55.467 54.000 -0.220 0.000 0.841 164 D CB -0.345 40.298 40.800 -0.263 0.000 0.953 164 D HN 0.391 nan 8.370 nan 0.000 0.478 165 H N -0.425 118.447 119.070 -0.330 0.000 2.363 165 H HA 0.042 4.598 4.556 0.000 0.000 0.301 165 H C 2.125 177.173 175.328 -0.467 0.000 1.074 165 H CA 0.874 56.584 56.048 -0.563 0.000 1.354 165 H CB -0.213 28.808 29.762 -1.236 0.000 1.397 165 H HN 0.160 nan 8.280 nan 0.000 0.516 166 L N 1.177 122.267 121.223 -0.222 0.000 2.017 166 L HA -0.064 4.276 4.340 0.000 0.000 0.208 166 L C 2.579 179.465 176.870 0.026 0.000 1.073 166 L CA 1.819 56.674 54.840 0.024 0.000 0.745 166 L CB -0.823 41.291 42.059 0.093 0.000 0.894 166 L HN 0.147 nan 8.230 nan 0.000 0.432 167 A N -0.387 122.424 122.820 -0.014 0.000 1.908 167 A HA -0.293 4.028 4.320 0.000 0.000 0.218 167 A C 2.454 180.035 177.584 -0.005 0.000 1.181 167 A CA 2.108 54.143 52.037 -0.003 0.000 0.627 167 A CB -0.681 18.307 19.000 -0.020 0.000 0.818 167 A HN 0.561 nan 8.150 nan 0.000 0.445 168 K N -0.451 119.929 120.400 -0.034 0.000 2.057 168 K HA -0.216 4.104 4.320 0.000 0.000 0.207 168 K C 1.987 178.602 176.600 0.025 0.000 1.049 168 K CA 1.776 58.053 56.287 -0.018 0.000 0.931 168 K CB -0.164 32.308 32.500 -0.046 0.000 0.714 168 K HN 0.334 nan 8.250 nan 0.000 0.440 169 E N 1.016 121.247 120.200 0.052 0.000 2.110 169 E HA -0.121 4.229 4.350 0.000 0.000 0.193 169 E C 1.777 178.421 176.600 0.074 0.000 0.988 169 E CA 1.227 57.681 56.400 0.090 0.000 0.804 169 E CB -0.177 29.619 29.700 0.160 0.000 0.745 169 E HN 0.403 nan 8.360 nan 0.000 0.458 170 L N 0.612 121.875 121.223 0.066 0.000 2.549 170 L HA -0.066 4.274 4.340 0.000 0.000 0.229 170 L C 1.954 178.855 176.870 0.052 0.000 1.158 170 L CA 0.716 55.591 54.840 0.059 0.000 0.842 170 L CB -0.381 41.713 42.059 0.057 0.000 0.952 170 L HN 0.194 nan 8.230 nan 0.000 0.452 171 E N 0.163 120.390 120.200 0.046 0.000 2.204 171 E HA -0.186 4.164 4.350 0.000 0.000 0.195 171 E C 0.512 177.146 176.600 0.057 0.000 0.990 171 E CA 0.851 57.277 56.400 0.044 0.000 0.821 171 E CB 0.026 29.746 29.700 0.033 0.000 0.750 171 E HN 0.472 nan 8.360 nan 0.000 0.477 172 D N 0.524 120.962 120.400 0.064 0.000 2.434 172 D HA 0.002 4.642 4.640 0.000 0.000 0.232 172 D C 1.292 177.648 176.300 0.094 0.000 1.166 172 D CA -0.002 54.044 54.000 0.077 0.000 0.830 172 D CB 0.378 41.221 40.800 0.072 0.000 0.960 172 D HN 0.081 nan 8.370 nan 0.000 0.497 173 L N 0.830 122.111 121.223 0.097 0.000 2.093 173 L HA -0.063 4.277 4.340 0.000 0.000 0.208 173 L C 1.104 178.112 176.870 0.229 0.000 1.085 173 L CA 1.593 56.502 54.840 0.115 0.000 0.755 173 L CB -0.179 41.922 42.059 0.070 0.000 0.904 173 L HN -0.100 nan 8.230 nan 0.000 0.435 174 N N -0.026 118.811 118.700 0.228 0.000 2.370 174 N HA 0.071 4.811 4.740 0.000 0.000 0.198 174 N C -0.408 175.196 175.510 0.158 0.000 1.156 174 N CA 0.317 53.502 53.050 0.224 0.000 0.839 174 N CB 0.101 38.680 38.487 0.153 0.000 0.989 174 N HN 0.439 nan 8.380 nan 0.000 0.468 175 K N -1.131 119.373 120.400 0.173 0.000 2.328 175 K HA 0.177 4.498 4.320 0.000 0.000 0.246 175 K C 0.162 176.910 176.600 0.245 0.000 0.955 175 K CA -0.803 55.597 56.287 0.188 0.000 0.817 175 K CB 2.007 34.591 32.500 0.141 0.000 1.208 175 K HN 0.009 nan 8.250 nan 0.000 0.432 176 W N 1.744 123.062 121.300 0.031 0.000 2.374 176 W HA -0.086 4.574 4.660 0.000 0.000 0.288 176 W C 1.078 177.614 176.519 0.027 0.000 1.218 176 W CA 1.615 58.971 57.345 0.018 0.000 1.245 176 W CB 0.331 29.785 29.460 -0.009 0.000 1.126 176 W HN 0.892 nan 8.180 nan 0.000 0.545 177 G N 0.952 109.849 108.800 0.163 0.000 2.848 177 G HA2 -0.063 3.897 3.960 0.000 0.000 0.208 177 G HA3 -0.063 3.897 3.960 0.000 0.000 0.208 177 G C 0.381 175.301 174.900 0.034 0.000 1.152 177 G CA -0.427 44.718 45.100 0.075 0.000 0.789 177 G HN 0.108 nan 8.290 nan 0.000 0.531 178 L N 0.758 121.992 121.223 0.019 0.000 2.525 178 L HA 0.157 4.497 4.340 0.000 0.000 0.278 178 L C -0.061 176.808 176.870 -0.001 0.000 1.218 178 L CA -0.215 54.636 54.840 0.018 0.000 0.878 178 L CB 0.620 42.689 42.059 0.015 0.000 1.127 178 L HN -0.006 nan 8.230 nan 0.000 0.492 179 N N 4.744 123.461 118.700 0.029 0.000 2.699 179 N HA 0.057 4.798 4.740 0.000 0.000 0.232 179 N C 0.689 176.198 175.510 -0.002 0.000 1.027 179 N CA -0.318 52.761 53.050 0.047 0.000 0.920 179 N CB 0.874 39.413 38.487 0.086 0.000 1.148 179 N HN 0.764 nan 8.380 nan 0.000 0.509 180 I N 3.405 123.906 120.570 -0.115 0.000 2.454 180 I HA -0.105 4.066 4.170 0.000 0.000 0.254 180 I C 1.067 177.005 176.117 -0.297 0.000 1.156 180 I CA 1.216 62.389 61.300 -0.212 0.000 1.433 180 I CB -0.183 37.668 38.000 -0.249 0.000 1.082 180 I HN 0.401 nan 8.210 nan 0.000 0.432 181 F N 0.410 120.268 119.950 -0.153 0.000 2.146 181 F HA -0.176 4.351 4.527 0.000 0.000 0.298 181 F C 2.328 177.991 175.800 -0.227 0.000 1.096 181 F CA 1.186 59.051 58.000 -0.224 0.000 1.275 181 F CB -1.161 37.664 39.000 -0.292 0.000 1.008 181 F HN 0.122 nan 8.300 nan 0.000 0.480 182 N N 0.529 119.232 118.700 0.004 0.000 2.084 182 N HA -0.151 4.589 4.740 0.000 0.000 0.190 182 N C 2.300 177.708 175.510 -0.170 0.000 1.030 182 N CA 1.634 54.600 53.050 -0.140 0.000 0.849 182 N CB -0.960 37.568 38.487 0.070 0.000 1.012 182 N HN 0.323 nan 8.380 nan 0.000 0.423 183 V N -0.044 119.868 119.914 -0.004 0.000 2.490 183 V HA -0.027 4.093 4.120 0.000 0.000 0.250 183 V C 2.046 178.124 176.094 -0.027 0.000 1.061 183 V CA 1.862 64.196 62.300 0.056 0.000 1.064 183 V CB -0.830 31.028 31.823 0.058 0.000 0.670 183 V HN 0.222 nan 8.190 nan 0.000 0.461 184 A N 0.948 123.709 122.820 -0.098 0.000 1.898 184 A HA 0.078 4.398 4.320 0.000 0.000 0.216 184 A C 2.432 179.927 177.584 -0.147 0.000 1.181 184 A CA 1.780 53.756 52.037 -0.102 0.000 0.620 184 A CB -1.555 17.381 19.000 -0.107 0.000 0.819 184 A HN 0.755 nan 8.150 nan 0.000 0.442 185 G N -1.540 107.093 108.800 -0.278 0.000 2.422 185 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 185 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 185 G C 1.188 175.870 174.900 -0.363 0.000 1.146 185 G CA 1.171 46.032 45.100 -0.399 0.000 0.769 185 G HN 0.573 nan 8.290 nan 0.000 0.547 186 Y N 0.890 121.148 120.300 -0.069 0.000 2.466 186 Y HA 0.246 4.797 4.550 0.000 0.000 0.272 186 Y C 2.045 177.897 175.900 -0.080 0.000 1.169 186 Y CA -0.156 57.899 58.100 -0.074 0.000 1.285 186 Y CB 0.113 38.567 38.460 -0.011 0.000 1.078 186 Y HN 0.245 nan 8.280 nan 0.000 0.523 187 S N -1.841 113.875 115.700 0.026 0.000 2.741 187 S HA 0.163 4.633 4.470 0.000 0.000 0.247 187 S C -0.210 174.441 174.600 0.085 0.000 1.050 187 S CA -0.342 57.891 58.200 0.054 0.000 1.025 187 S CB -0.645 62.595 63.200 0.066 0.000 0.897 187 S HN 0.476 nan 8.310 nan 0.000 0.508 188 H N 2.215 121.296 119.070 0.018 0.000 2.839 188 H HA -0.138 4.419 4.556 0.000 0.000 0.298 188 H C 0.396 175.714 175.328 -0.017 0.000 1.224 188 H CA 0.866 56.914 56.048 -0.000 0.000 1.144 188 H CB -1.895 27.867 29.762 0.001 0.000 1.372 188 H HN 0.676 nan 8.280 nan 0.000 0.408 189 N N -0.064 118.650 118.700 0.023 0.000 2.727 189 N HA -0.196 4.545 4.740 0.000 0.000 0.249 189 N C -0.233 175.278 175.510 0.003 0.000 1.048 189 N CA 1.120 54.168 53.050 -0.004 0.000 0.714 189 N CB -0.457 38.027 38.487 -0.006 0.000 0.959 189 N HN 0.625 nan 8.380 nan 0.000 0.544 190 R N 0.118 120.626 120.500 0.013 0.000 2.886 190 R HA 0.174 4.515 4.340 0.000 0.000 0.306 190 R C -1.527 174.765 176.300 -0.013 0.000 1.300 190 R CA -1.246 54.853 56.100 -0.002 0.000 1.441 190 R CB 0.951 31.258 30.300 0.013 0.000 1.328 190 R HN 0.160 nan 8.270 nan 0.000 0.629 191 P HA -0.229 nan 4.420 nan 0.000 0.215 191 P C 1.292 178.565 177.300 -0.045 0.000 1.157 191 P CA 0.945 64.015 63.100 -0.051 0.000 0.874 191 P CB 0.357 31.999 31.700 -0.097 0.000 0.790 192 L N -0.479 120.696 121.223 -0.080 0.000 2.046 192 L HA -0.113 4.228 4.340 0.000 0.000 0.208 192 L C 2.233 179.096 176.870 -0.011 0.000 1.077 192 L CA 2.257 57.051 54.840 -0.077 0.000 0.747 192 L CB -1.712 40.255 42.059 -0.153 0.000 0.896 192 L HN -0.055 nan 8.230 nan 0.000 0.432 193 T N -1.276 113.272 114.554 -0.010 0.000 2.614 193 T HA -0.254 4.096 4.350 0.000 0.000 0.263 193 T C 1.954 176.720 174.700 0.110 0.000 1.055 193 T CA 1.440 63.550 62.100 0.017 0.000 1.162 193 T CB -1.016 67.841 68.868 -0.019 0.000 0.863 193 T HN 0.599 nan 8.240 nan 0.000 0.414 194 C N 1.086 120.447 119.300 0.101 0.000 2.250 194 C HA -0.259 4.201 4.460 0.000 0.000 0.264 194 C C 2.505 177.596 174.990 0.170 0.000 1.111 194 C CA 1.405 60.505 59.018 0.136 0.000 1.802 194 C CB -1.371 26.424 27.740 0.092 0.000 1.902 194 C HN 0.559 nan 8.230 nan 0.000 0.411 195 I N 0.262 120.895 120.570 0.106 0.000 2.361 195 I HA -0.151 4.019 4.170 0.000 0.000 0.251 195 I C 2.348 178.549 176.117 0.139 0.000 1.133 195 I CA 1.671 63.023 61.300 0.086 0.000 1.413 195 I CB -0.415 37.603 38.000 0.029 0.000 1.073 195 I HN 0.393 nan 8.210 nan 0.000 0.424 196 M N -1.566 118.160 119.600 0.210 0.000 2.156 196 M HA -0.208 4.272 4.480 0.000 0.000 0.264 196 M C 2.315 178.906 176.300 0.486 0.000 1.067 196 M CA 1.599 57.113 55.300 0.356 0.000 1.131 196 M CB -1.328 31.450 32.600 0.297 0.000 1.368 196 M HN 0.274 nan 8.290 nan 0.000 0.416 197 Y N 1.230 121.730 120.300 0.335 0.000 2.145 197 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 197 Y C 2.412 178.408 175.900 0.161 0.000 1.145 197 Y CA 1.923 60.193 58.100 0.282 0.000 1.148 197 Y CB -0.557 38.040 38.460 0.228 0.000 0.981 197 Y HN 0.208 nan 8.280 nan 0.000 0.507 198 A N 0.229 123.103 122.820 0.090 0.000 1.877 198 A HA -0.185 4.135 4.320 0.000 0.000 0.216 198 A C 2.339 179.866 177.584 -0.096 0.000 1.186 198 A CA 2.050 54.066 52.037 -0.034 0.000 0.620 198 A CB -1.171 17.846 19.000 0.028 0.000 0.822 198 A HN 0.549 nan 8.150 nan 0.000 0.443 199 I N -2.082 118.451 120.570 -0.061 0.000 2.226 199 I HA -0.233 3.937 4.170 0.000 0.000 0.245 199 I C 2.245 178.308 176.117 -0.090 0.000 1.100 199 I CA 1.294 62.477 61.300 -0.196 0.000 1.374 199 I CB -0.304 37.608 38.000 -0.146 0.000 1.057 199 I HN 0.294 nan 8.210 nan 0.000 0.413 200 F N 0.825 120.671 119.950 -0.175 0.000 2.186 200 F HA -0.176 4.351 4.527 0.000 0.000 0.299 200 F C 2.697 178.343 175.800 -0.256 0.000 1.090 200 F CA 1.379 59.245 58.000 -0.223 0.000 1.307 200 F CB -0.466 38.271 39.000 -0.438 0.000 1.019 200 F HN 0.048 nan 8.300 nan 0.000 0.489 201 Q N -0.308 119.379 119.800 -0.190 0.000 2.046 201 Q HA -0.250 4.091 4.340 0.000 0.000 0.200 201 Q C 2.157 178.081 176.000 -0.127 0.000 0.975 201 Q CA 1.717 57.384 55.803 -0.226 0.000 0.836 201 Q CB -0.274 28.251 28.738 -0.356 0.000 0.896 201 Q HN 0.282 nan 8.270 nan 0.000 0.428 202 E N 0.984 121.119 120.200 -0.108 0.000 2.130 202 E HA -0.190 4.160 4.350 0.000 0.000 0.196 202 E C 1.353 177.939 176.600 -0.023 0.000 0.998 202 E CA 1.420 57.792 56.400 -0.046 0.000 0.806 202 E CB 0.068 29.752 29.700 -0.028 0.000 0.738 202 E HN 0.141 nan 8.360 nan 0.000 0.459 203 R N -0.413 120.054 120.500 -0.056 0.000 2.317 203 R HA 0.083 4.423 4.340 0.000 0.000 0.208 203 R C 0.154 176.410 176.300 -0.072 0.000 0.914 203 R CA 0.672 56.741 56.100 -0.051 0.000 1.060 203 R CB 0.163 30.413 30.300 -0.083 0.000 1.015 203 R HN 0.162 nan 8.270 nan 0.000 0.498 204 D N -0.375 119.980 120.400 -0.075 0.000 3.012 204 D HA -0.189 4.451 4.640 0.000 0.000 0.222 204 D C 0.562 176.820 176.300 -0.070 0.000 1.167 204 D CA 0.422 54.381 54.000 -0.068 0.000 0.854 204 D CB -0.911 39.851 40.800 -0.062 0.000 1.107 204 D HN 0.217 nan 8.370 nan 0.000 0.421 205 L N -0.348 120.832 121.223 -0.072 0.000 2.131 205 L HA -0.135 4.205 4.340 0.000 0.000 0.210 205 L C 2.420 179.390 176.870 0.168 0.000 1.092 205 L CA 0.890 55.740 54.840 0.017 0.000 0.759 205 L CB -0.320 41.595 42.059 -0.240 0.000 0.903 205 L HN 0.329 nan 8.230 nan 0.000 0.435 206 L N -0.567 120.721 121.223 0.109 0.000 2.005 206 L HA -0.203 4.137 4.340 0.000 0.000 0.207 206 L C 2.633 179.536 176.870 0.056 0.000 1.072 206 L CA 1.389 56.283 54.840 0.090 0.000 0.744 206 L CB -0.585 41.478 42.059 0.006 0.000 0.895 206 L HN 0.198 nan 8.230 nan 0.000 0.433 207 K N -0.387 120.014 120.400 0.002 0.000 2.057 207 K HA -0.120 4.200 4.320 0.000 0.000 0.207 207 K C 2.102 178.658 176.600 -0.073 0.000 1.049 207 K CA 1.786 58.058 56.287 -0.025 0.000 0.931 207 K CB -0.353 32.123 32.500 -0.039 0.000 0.714 207 K HN 0.281 nan 8.250 nan 0.000 0.440 208 T N 0.627 115.090 114.554 -0.151 0.000 2.777 208 T HA -0.079 4.271 4.350 0.000 0.000 0.266 208 T C 1.066 175.466 174.700 -0.501 0.000 1.040 208 T CA 1.176 63.051 62.100 -0.375 0.000 1.141 208 T CB -0.103 68.427 68.868 -0.564 0.000 0.868 208 T HN 0.074 nan 8.240 nan 0.000 0.444 209 F N 0.916 120.893 119.950 0.044 0.000 2.639 209 F HA 0.414 4.941 4.527 0.000 0.000 0.302 209 F C 0.763 176.604 175.800 0.067 0.000 1.097 209 F CA -0.794 57.248 58.000 0.069 0.000 1.294 209 F CB -0.278 38.793 39.000 0.119 0.000 1.027 209 F HN -0.118 nan 8.300 nan 0.000 0.550 210 R N 0.697 121.277 120.500 0.134 0.000 3.301 210 R HA -0.218 4.122 4.340 0.000 0.000 0.249 210 R C -0.618 175.756 176.300 0.123 0.000 0.964 210 R CA 0.361 56.521 56.100 0.100 0.000 0.653 210 R CB -2.529 27.816 30.300 0.075 0.000 1.043 210 R HN 0.298 nan 8.270 nan 0.000 0.454 211 I N 0.591 121.248 120.570 0.145 0.000 2.325 211 I HA 0.044 4.214 4.170 0.000 0.000 0.291 211 I C 1.201 177.372 176.117 0.089 0.000 1.019 211 I CA -0.027 61.346 61.300 0.121 0.000 1.302 211 I CB 1.607 39.690 38.000 0.139 0.000 1.401 211 I HN 0.137 nan 8.210 nan 0.000 0.485 212 S N 3.956 119.703 115.700 0.078 0.000 2.560 212 S HA -0.011 4.459 4.470 0.000 0.000 0.284 212 S C 1.414 176.087 174.600 0.121 0.000 1.327 212 S CA 0.089 58.335 58.200 0.076 0.000 1.055 212 S CB 1.023 64.251 63.200 0.047 0.000 0.868 212 S HN 0.730 nan 8.310 nan 0.000 0.506 213 S N 2.733 118.508 115.700 0.125 0.000 2.383 213 S HA -0.095 4.375 4.470 0.000 0.000 0.227 213 S C 1.311 176.012 174.600 0.168 0.000 1.026 213 S CA 1.521 59.833 58.200 0.187 0.000 0.981 213 S CB -0.622 62.686 63.200 0.180 0.000 0.818 213 S HN 0.836 nan 8.310 nan 0.000 0.472 214 D N 0.801 121.262 120.400 0.103 0.000 2.084 214 D HA -0.045 4.595 4.640 0.000 0.000 0.196 214 D C 2.088 178.442 176.300 0.089 0.000 0.985 214 D CA 1.592 55.637 54.000 0.075 0.000 0.826 214 D CB -0.966 39.868 40.800 0.058 0.000 0.978 214 D HN 0.376 nan 8.370 nan 0.000 0.456 215 T N 0.663 115.268 114.554 0.085 0.000 2.720 215 T HA -0.184 4.166 4.350 0.000 0.000 0.268 215 T C 1.722 176.478 174.700 0.094 0.000 1.037 215 T CA 0.819 62.963 62.100 0.072 0.000 1.144 215 T CB -0.454 68.432 68.868 0.030 0.000 0.864 215 T HN 0.123 nan 8.240 nan 0.000 0.444 216 F N 1.263 121.202 119.950 -0.018 0.000 2.186 216 F HA -0.014 4.513 4.527 0.000 0.000 0.299 216 F C 1.933 177.738 175.800 0.009 0.000 1.090 216 F CA 0.851 58.822 58.000 -0.047 0.000 1.307 216 F CB -0.204 38.757 39.000 -0.065 0.000 1.019 216 F HN 0.037 nan 8.300 nan 0.000 0.489 217 I N -0.055 120.551 120.570 0.061 0.000 2.286 217 I HA -0.218 3.952 4.170 0.000 0.000 0.245 217 I C 2.233 178.295 176.117 -0.091 0.000 1.104 217 I CA 1.502 62.770 61.300 -0.053 0.000 1.397 217 I CB -1.629 36.348 38.000 -0.039 0.000 1.072 217 I HN 0.155 nan 8.210 nan 0.000 0.417 218 T N 0.214 114.752 114.554 -0.027 0.000 2.777 218 T HA -0.228 4.122 4.350 0.000 0.000 0.266 218 T C 1.857 176.531 174.700 -0.042 0.000 1.040 218 T CA 1.294 63.385 62.100 -0.015 0.000 1.141 218 T CB -0.527 68.371 68.868 0.050 0.000 0.868 218 T HN 0.307 nan 8.240 nan 0.000 0.444 219 Y N 1.306 121.510 120.300 -0.159 0.000 2.145 219 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 219 Y C 2.289 178.059 175.900 -0.216 0.000 1.145 219 Y CA 1.278 59.268 58.100 -0.183 0.000 1.148 219 Y CB -0.239 38.069 38.460 -0.253 0.000 0.981 219 Y HN 0.008 nan 8.280 nan 0.000 0.507 220 M N -0.387 119.083 119.600 -0.217 0.000 2.175 220 M HA -0.212 4.268 4.480 0.000 0.000 0.264 220 M C 2.166 178.354 176.300 -0.188 0.000 1.063 220 M CA 1.583 56.728 55.300 -0.257 0.000 1.119 220 M CB -0.977 31.387 32.600 -0.392 0.000 1.377 220 M HN 0.462 nan 8.290 nan 0.000 0.415 221 M N -1.053 118.456 119.600 -0.153 0.000 2.156 221 M HA -0.145 4.335 4.480 0.000 0.000 0.264 221 M C 1.967 178.212 176.300 -0.092 0.000 1.067 221 M CA 1.484 56.724 55.300 -0.101 0.000 1.131 221 M CB -0.576 31.975 32.600 -0.082 0.000 1.368 221 M HN 0.221 nan 8.290 nan 0.000 0.416 222 T N 1.319 115.801 114.554 -0.120 0.000 2.746 222 T HA -0.161 4.190 4.350 0.000 0.000 0.267 222 T C 1.686 176.386 174.700 -0.000 0.000 1.039 222 T CA 1.233 63.290 62.100 -0.071 0.000 1.142 222 T CB -0.367 68.442 68.868 -0.099 0.000 0.866 222 T HN 0.249 nan 8.240 nan 0.000 0.444 223 L N 1.328 122.435 121.223 -0.193 0.000 2.046 223 L HA -0.050 4.290 4.340 0.000 0.000 0.208 223 L C 2.475 179.412 176.870 0.111 0.000 1.077 223 L CA 1.994 56.749 54.840 -0.142 0.000 0.747 223 L CB -0.567 41.301 42.059 -0.318 0.000 0.896 223 L HN 0.278 nan 8.230 nan 0.000 0.432 224 E N -0.788 119.446 120.200 0.057 0.000 2.077 224 E HA -0.294 4.056 4.350 0.000 0.000 0.193 224 E C 1.874 178.555 176.600 0.134 0.000 0.989 224 E CA 1.507 57.965 56.400 0.098 0.000 0.800 224 E CB -0.226 29.464 29.700 -0.017 0.000 0.746 224 E HN 0.572 nan 8.360 nan 0.000 0.452 225 D N -0.798 119.629 120.400 0.045 0.000 2.182 225 D HA -0.160 4.480 4.640 0.000 0.000 0.201 225 D C 1.281 177.555 176.300 -0.043 0.000 0.986 225 D CA 1.110 55.094 54.000 -0.026 0.000 0.847 225 D CB -0.045 40.683 40.800 -0.120 0.000 0.942 225 D HN 0.371 nan 8.370 nan 0.000 0.467 226 H N -2.091 117.009 119.070 0.051 0.000 2.529 226 H HA 0.101 4.658 4.556 0.000 0.000 0.277 226 H C -0.089 175.265 175.328 0.044 0.000 0.999 226 H CA 0.175 56.245 56.048 0.037 0.000 1.256 226 H CB 0.056 29.781 29.762 -0.062 0.000 1.402 226 H HN 0.148 nan 8.280 nan 0.000 0.566 227 Y N 0.843 121.201 120.300 0.098 0.000 2.346 227 Y HA 0.040 4.590 4.550 0.000 0.000 0.330 227 Y C 0.540 176.531 175.900 0.151 0.000 1.178 227 Y CA -0.069 58.054 58.100 0.039 0.000 1.331 227 Y CB 0.349 38.803 38.460 -0.011 0.000 1.253 227 Y HN 0.245 nan 8.280 nan 0.000 0.529 228 H N 0.828 120.003 119.070 0.176 0.000 2.742 228 H HA 0.098 4.654 4.556 0.000 0.000 0.302 228 H C 0.770 176.153 175.328 0.092 0.000 1.069 228 H CA -0.025 56.087 56.048 0.107 0.000 1.446 228 H CB 1.005 30.826 29.762 0.099 0.000 1.462 228 H HN 0.779 nan 8.280 nan 0.000 0.499 229 S N 1.573 117.375 115.700 0.170 0.000 2.481 229 S HA -0.161 4.309 4.470 0.000 0.000 0.231 229 S C 1.145 175.790 174.600 0.076 0.000 0.996 229 S CA 0.731 58.986 58.200 0.093 0.000 0.942 229 S CB 0.051 63.280 63.200 0.048 0.000 0.768 229 S HN 0.774 nan 8.310 nan 0.000 0.520 230 D N 1.105 121.558 120.400 0.088 0.000 2.358 230 D HA 0.150 4.790 4.640 0.000 0.000 0.224 230 D C -0.100 176.252 176.300 0.087 0.000 1.123 230 D CA -0.256 53.782 54.000 0.063 0.000 0.833 230 D CB -0.038 40.783 40.800 0.034 0.000 0.946 230 D HN 0.249 nan 8.370 nan 0.000 0.505 231 V N 1.087 121.071 119.914 0.118 0.000 2.435 231 V HA 0.453 4.573 4.120 0.000 0.000 0.290 231 V C 1.401 177.533 176.094 0.064 0.000 1.030 231 V CA -0.350 62.018 62.300 0.113 0.000 0.881 231 V CB 1.411 33.333 31.823 0.164 0.000 0.983 231 V HN 0.209 nan 8.190 nan 0.000 0.445 232 A N 4.017 126.860 122.820 0.039 0.000 1.902 232 A HA -0.173 4.147 4.320 0.000 0.000 0.217 232 A C 1.760 179.368 177.584 0.041 0.000 1.181 232 A CA 2.001 54.051 52.037 0.021 0.000 0.623 232 A CB -0.344 18.650 19.000 -0.009 0.000 0.818 232 A HN 0.938 nan 8.150 nan 0.000 0.443 233 Y N -1.043 119.148 120.300 -0.181 0.000 2.472 233 Y HA 0.188 4.738 4.550 0.000 0.000 0.288 233 Y C 1.006 176.700 175.900 -0.345 0.000 1.154 233 Y CA 0.648 58.577 58.100 -0.286 0.000 1.238 233 Y CB 0.233 38.341 38.460 -0.587 0.000 1.287 233 Y HN 0.399 nan 8.280 nan 0.000 0.524 234 H N 1.647 120.622 119.070 -0.158 0.000 2.794 234 H HA 0.183 4.740 4.556 0.000 0.000 0.256 234 H C -0.566 174.725 175.328 -0.063 0.000 1.637 234 H CA -0.266 55.597 56.048 -0.308 0.000 1.222 234 H CB -0.931 28.447 29.762 -0.639 0.000 1.545 234 H HN 0.404 nan 8.280 nan 0.000 0.518 235 N N -1.381 117.331 118.700 0.018 0.000 2.725 235 N HA 0.057 4.797 4.740 0.000 0.000 0.312 235 N C 1.234 176.664 175.510 -0.134 0.000 1.295 235 N CA -0.322 52.770 53.050 0.071 0.000 0.914 235 N CB 0.407 38.917 38.487 0.038 0.000 1.177 235 N HN 0.048 nan 8.380 nan 0.000 0.601 236 S N -1.250 114.311 115.700 -0.232 0.000 2.474 236 S HA -0.090 4.380 4.470 0.000 0.000 0.235 236 S C 1.476 175.877 174.600 -0.332 0.000 0.997 236 S CA 0.268 58.155 58.200 -0.522 0.000 0.949 236 S CB -0.458 62.554 63.200 -0.313 0.000 0.766 236 S HN 0.437 nan 8.310 nan 0.000 0.517 237 L N 1.745 122.866 121.223 -0.170 0.000 2.056 237 L HA 0.066 4.407 4.340 0.000 0.000 0.207 237 L C 2.435 179.295 176.870 -0.018 0.000 1.078 237 L CA 2.061 56.844 54.840 -0.095 0.000 0.749 237 L CB -1.295 40.723 42.059 -0.068 0.000 0.901 237 L HN 0.586 nan 8.230 nan 0.000 0.433 238 H N -0.926 118.030 119.070 -0.190 0.000 2.326 238 H HA -0.028 4.528 4.556 0.000 0.000 0.301 238 H C 2.099 177.276 175.328 -0.251 0.000 1.081 238 H CA 1.636 57.455 56.048 -0.383 0.000 1.334 238 H CB 0.080 29.479 29.762 -0.605 0.000 1.385 238 H HN 0.306 nan 8.280 nan 0.000 0.504 239 A N 1.271 123.996 122.820 -0.157 0.000 1.873 239 A HA -0.219 4.101 4.320 0.000 0.000 0.218 239 A C 2.634 180.112 177.584 -0.178 0.000 1.193 239 A CA 2.196 54.147 52.037 -0.144 0.000 0.629 239 A CB -1.612 17.082 19.000 -0.511 0.000 0.826 239 A HN 0.669 nan 8.150 nan 0.000 0.447 240 A N -0.474 122.218 122.820 -0.214 0.000 1.940 240 A HA -0.210 4.110 4.320 0.000 0.000 0.219 240 A C 1.853 179.344 177.584 -0.154 0.000 1.176 240 A CA 2.293 54.242 52.037 -0.147 0.000 0.631 240 A CB -0.657 18.261 19.000 -0.136 0.000 0.814 240 A HN 0.585 nan 8.150 nan 0.000 0.446 241 D N -0.542 119.721 120.400 -0.228 0.000 2.097 241 D HA -0.100 4.540 4.640 0.000 0.000 0.197 241 D C 1.814 177.915 176.300 -0.331 0.000 0.984 241 D CA 1.538 55.367 54.000 -0.286 0.000 0.826 241 D CB -0.131 40.408 40.800 -0.434 0.000 0.973 241 D HN 0.141 nan 8.370 nan 0.000 0.460 242 V N 0.745 120.414 119.914 -0.408 0.000 2.427 242 V HA -0.147 3.973 4.120 0.000 0.000 0.248 242 V C 2.561 178.542 176.094 -0.188 0.000 1.051 242 V CA 1.660 63.742 62.300 -0.364 0.000 1.048 242 V CB -0.841 30.665 31.823 -0.529 0.000 0.666 242 V HN 0.319 nan 8.190 nan 0.000 0.456 243 A N -0.797 121.954 122.820 -0.116 0.000 1.873 243 A HA -0.257 4.063 4.320 0.000 0.000 0.215 243 A C 2.265 179.873 177.584 0.040 0.000 1.186 243 A CA 1.823 53.858 52.037 -0.004 0.000 0.616 243 A CB -0.545 18.485 19.000 0.051 0.000 0.823 243 A HN 0.490 nan 8.150 nan 0.000 0.442 244 Q N 0.373 120.174 119.800 0.001 0.000 2.084 244 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 244 Q C 2.168 178.232 176.000 0.107 0.000 0.978 244 Q CA 2.074 57.910 55.803 0.055 0.000 0.844 244 Q CB -0.237 28.496 28.738 -0.009 0.000 0.898 244 Q HN 0.623 nan 8.270 nan 0.000 0.426 245 S N -0.123 115.570 115.700 -0.011 0.000 2.402 245 S HA -0.070 4.400 4.470 0.000 0.000 0.229 245 S C 1.962 176.682 174.600 0.200 0.000 1.021 245 S CA 1.410 59.640 58.200 0.049 0.000 0.974 245 S CB -0.299 62.797 63.200 -0.174 0.000 0.800 245 S HN 0.394 nan 8.310 nan 0.000 0.484 246 T N 1.040 115.650 114.554 0.093 0.000 2.821 246 T HA -0.109 4.241 4.350 0.000 0.000 0.267 246 T C 1.722 176.495 174.700 0.122 0.000 1.046 246 T CA 1.616 63.759 62.100 0.071 0.000 1.139 246 T CB -0.388 68.487 68.868 0.011 0.000 0.871 246 T HN 0.678 nan 8.240 nan 0.000 0.454 247 H N 0.941 120.051 119.070 0.067 0.000 2.353 247 H HA -0.024 4.532 4.556 0.000 0.000 0.300 247 H C 1.909 177.305 175.328 0.114 0.000 1.090 247 H CA 1.515 57.606 56.048 0.072 0.000 1.327 247 H CB -0.485 29.315 29.762 0.063 0.000 1.383 247 H HN 0.147 nan 8.280 nan 0.000 0.508 248 V N 0.682 120.605 119.914 0.015 0.000 2.379 248 V HA -0.195 3.925 4.120 0.000 0.000 0.245 248 V C 2.715 178.856 176.094 0.079 0.000 1.044 248 V CA 1.638 63.957 62.300 0.032 0.000 1.036 248 V CB -0.612 31.407 31.823 0.326 0.000 0.664 248 V HN 0.407 nan 8.190 nan 0.000 0.453 249 L N -0.611 120.711 121.223 0.166 0.000 2.083 249 L HA -0.187 4.153 4.340 0.000 0.000 0.209 249 L C 2.384 179.369 176.870 0.192 0.000 1.083 249 L CA 1.438 56.391 54.840 0.188 0.000 0.752 249 L CB -0.540 41.603 42.059 0.140 0.000 0.899 249 L HN 0.298 nan 8.230 nan 0.000 0.433 250 L N -0.956 120.335 121.223 0.113 0.000 2.265 250 L HA -0.173 4.167 4.340 0.000 0.000 0.215 250 L C 2.308 179.249 176.870 0.118 0.000 1.117 250 L CA 0.846 55.764 54.840 0.129 0.000 0.782 250 L CB -0.296 41.797 42.059 0.056 0.000 0.914 250 L HN 0.171 nan 8.230 nan 0.000 0.441 251 S N -1.738 113.981 115.700 0.033 0.000 2.558 251 S HA 0.010 4.480 4.470 0.000 0.000 0.217 251 S C 0.809 175.430 174.600 0.034 0.000 0.975 251 S CA -0.057 58.149 58.200 0.010 0.000 0.912 251 S CB -0.184 62.980 63.200 -0.061 0.000 0.776 251 S HN 0.359 nan 8.310 nan 0.000 0.526 252 T N 4.333 118.930 114.554 0.071 0.000 2.867 252 T HA -0.008 4.342 4.350 0.000 0.000 0.290 252 T C -1.588 173.118 174.700 0.011 0.000 1.025 252 T CA -0.474 61.656 62.100 0.051 0.000 1.146 252 T CB 0.338 69.261 68.868 0.092 0.000 1.024 252 T HN 0.100 nan 8.240 nan 0.000 0.519 253 P HA -0.134 nan 4.420 nan 0.000 0.216 253 P C 1.408 178.678 177.300 -0.050 0.000 1.150 253 P CA 1.091 64.174 63.100 -0.028 0.000 0.843 253 P CB 0.005 31.686 31.700 -0.031 0.000 0.787 254 A N -1.021 121.757 122.820 -0.071 0.000 2.067 254 A HA -0.087 4.233 4.320 0.000 0.000 0.219 254 A C 1.826 179.337 177.584 -0.121 0.000 1.158 254 A CA 1.142 53.114 52.037 -0.108 0.000 0.661 254 A CB -1.275 17.632 19.000 -0.154 0.000 0.801 254 A HN 0.185 nan 8.150 nan 0.000 0.452 255 L N -0.297 120.874 121.223 -0.086 0.000 2.700 255 L HA 0.135 4.476 4.340 0.000 0.000 0.234 255 L C 0.017 176.833 176.870 -0.090 0.000 1.156 255 L CA -0.406 54.370 54.840 -0.108 0.000 0.946 255 L CB -0.337 41.733 42.059 0.018 0.000 1.216 255 L HN 0.207 nan 8.230 nan 0.000 0.493 256 D N 1.296 121.659 120.400 -0.062 0.000 2.472 256 D HA 0.207 4.848 4.640 0.000 0.000 0.248 256 D C 1.196 177.460 176.300 -0.061 0.000 1.174 256 D CA 1.018 54.994 54.000 -0.040 0.000 0.883 256 D CB 0.759 41.539 40.800 -0.033 0.000 1.149 256 D HN 0.297 nan 8.370 nan 0.000 0.488 257 A N 2.458 125.258 122.820 -0.034 0.000 2.979 257 A HA -0.230 4.090 4.320 0.000 0.000 0.260 257 A C 1.644 179.176 177.584 -0.087 0.000 1.282 257 A CA 1.086 53.101 52.037 -0.037 0.000 0.971 257 A CB -1.932 17.047 19.000 -0.036 0.000 1.124 257 A HN 0.485 nan 8.150 nan 0.000 0.826 258 V N -1.651 118.149 119.914 -0.191 0.000 2.591 258 V HA 0.106 4.227 4.120 0.000 0.000 0.249 258 V C 0.958 176.822 176.094 -0.384 0.000 1.053 258 V CA 1.710 63.786 62.300 -0.373 0.000 1.068 258 V CB -0.385 31.048 31.823 -0.650 0.000 0.689 258 V HN 0.525 nan 8.190 nan 0.000 0.462 259 F N 0.809 120.765 119.950 0.011 0.000 2.443 259 F HA 0.467 4.994 4.527 0.000 0.000 0.335 259 F C 1.023 176.844 175.800 0.035 0.000 1.104 259 F CA -1.337 56.677 58.000 0.024 0.000 1.013 259 F CB 0.838 39.857 39.000 0.031 0.000 1.136 259 F HN -0.059 nan 8.300 nan 0.000 0.470 260 T N -1.721 112.989 114.554 0.260 0.000 2.795 260 T HA 0.030 4.380 4.350 0.000 0.000 0.314 260 T C 0.851 175.665 174.700 0.189 0.000 1.069 260 T CA -0.600 61.607 62.100 0.179 0.000 1.071 260 T CB 0.699 69.666 68.868 0.165 0.000 0.988 260 T HN 0.560 nan 8.240 nan 0.000 0.543 261 D N -0.069 120.437 120.400 0.176 0.000 2.264 261 D HA -0.052 4.588 4.640 0.000 0.000 0.208 261 D C 1.871 178.396 176.300 0.374 0.000 0.966 261 D CA 0.523 54.661 54.000 0.229 0.000 0.864 261 D CB -0.013 40.869 40.800 0.136 0.000 0.933 261 D HN 0.421 nan 8.370 nan 0.000 0.499 262 L N 1.357 122.782 121.223 0.336 0.000 2.072 262 L HA -0.109 4.231 4.340 0.000 0.000 0.205 262 L C 1.976 178.852 176.870 0.010 0.000 1.079 262 L CA 1.619 56.533 54.840 0.122 0.000 0.752 262 L CB -0.170 41.946 42.059 0.096 0.000 0.906 262 L HN -0.142 nan 8.230 nan 0.000 0.436 263 E N -0.340 119.902 120.200 0.069 0.000 2.072 263 E HA -0.208 4.143 4.350 0.000 0.000 0.191 263 E C 2.243 178.798 176.600 -0.076 0.000 0.985 263 E CA 1.638 58.041 56.400 0.006 0.000 0.801 263 E CB -0.190 29.551 29.700 0.069 0.000 0.750 263 E HN 0.538 nan 8.360 nan 0.000 0.452 264 I N 0.781 121.339 120.570 -0.020 0.000 2.179 264 I HA -0.261 3.909 4.170 0.000 0.000 0.242 264 I C 2.429 178.536 176.117 -0.017 0.000 1.088 264 I CA 0.591 61.873 61.300 -0.030 0.000 1.357 264 I CB -0.165 37.862 38.000 0.044 0.000 1.051 264 I HN 0.152 nan 8.210 nan 0.000 0.409 265 L N 1.137 122.360 121.223 -0.000 0.000 2.079 265 L HA -0.199 4.141 4.340 0.000 0.000 0.210 265 L C 2.426 179.327 176.870 0.051 0.000 1.081 265 L CA 2.216 57.038 54.840 -0.030 0.000 0.752 265 L CB -0.759 41.168 42.059 -0.220 0.000 0.896 265 L HN 0.205 nan 8.230 nan 0.000 0.433 266 A N -0.805 122.013 122.820 -0.004 0.000 1.929 266 A HA 0.086 4.406 4.320 0.000 0.000 0.216 266 A C 2.421 180.087 177.584 0.137 0.000 1.176 266 A CA 1.369 53.447 52.037 0.069 0.000 0.628 266 A CB -0.990 18.018 19.000 0.013 0.000 0.816 266 A HN 0.555 nan 8.150 nan 0.000 0.444 267 A N -0.022 122.822 122.820 0.040 0.000 1.898 267 A HA -0.001 4.320 4.320 0.000 0.000 0.216 267 A C 2.079 179.710 177.584 0.078 0.000 1.181 267 A CA 1.412 53.456 52.037 0.012 0.000 0.620 267 A CB -0.541 18.394 19.000 -0.107 0.000 0.819 267 A HN 0.467 nan 8.150 nan 0.000 0.442 268 I N -1.873 118.773 120.570 0.126 0.000 2.252 268 I HA -0.180 3.990 4.170 0.000 0.000 0.245 268 I C 2.314 178.616 176.117 0.308 0.000 1.102 268 I CA 1.305 62.724 61.300 0.198 0.000 1.385 268 I CB -0.311 37.811 38.000 0.203 0.000 1.064 268 I HN 0.433 nan 8.210 nan 0.000 0.414 269 F N 1.967 122.063 119.950 0.243 0.000 2.134 269 F HA -0.224 4.304 4.527 0.001 0.000 0.299 269 F C 2.449 178.354 175.800 0.175 0.000 1.097 269 F CA 1.318 59.473 58.000 0.258 0.000 1.264 269 F CB -0.318 38.868 39.000 0.311 0.000 1.001 269 F HN 0.003 nan 8.300 nan 0.000 0.479 270 A N 0.585 123.483 122.820 0.131 0.000 1.908 270 A HA -0.103 4.217 4.320 0.000 0.000 0.218 270 A C 2.456 180.066 177.584 0.044 0.000 1.181 270 A CA 1.972 54.038 52.037 0.048 0.000 0.627 270 A CB -1.622 17.444 19.000 0.110 0.000 0.818 270 A HN 0.525 nan 8.150 nan 0.000 0.445 271 A N -0.133 122.708 122.820 0.035 0.000 1.883 271 A HA 0.120 4.440 4.320 0.000 0.000 0.217 271 A C 2.537 180.205 177.584 0.140 0.000 1.186 271 A CA 2.301 54.330 52.037 -0.014 0.000 0.624 271 A CB -1.124 17.847 19.000 -0.048 0.000 0.822 271 A HN 1.136 nan 8.150 nan 0.000 0.444 272 A N 0.396 123.267 122.820 0.086 0.000 1.908 272 A HA -0.095 4.225 4.320 0.000 0.000 0.218 272 A C 2.034 179.689 177.584 0.118 0.000 1.181 272 A CA 1.707 53.791 52.037 0.078 0.000 0.627 272 A CB -0.754 18.283 19.000 0.063 0.000 0.818 272 A HN 1.106 nan 8.150 nan 0.000 0.445 273 I N -3.292 117.259 120.570 -0.032 0.000 3.883 273 I HA 0.061 4.231 4.170 0.000 0.000 0.326 273 I C 1.883 177.989 176.117 -0.019 0.000 1.283 273 I CA 0.753 62.009 61.300 -0.074 0.000 1.161 273 I CB -0.469 37.309 38.000 -0.370 0.000 1.012 273 I HN 0.474 nan 8.210 nan 0.000 0.421 274 H N 0.421 119.506 119.070 0.024 0.000 2.518 274 H HA -0.073 4.483 4.556 0.000 0.000 0.289 274 H C 0.058 175.362 175.328 -0.041 0.000 1.051 274 H CA 1.334 57.414 56.048 0.053 0.000 1.280 274 H CB -0.180 29.637 29.762 0.090 0.000 1.380 274 H HN 0.400 nan 8.280 nan 0.000 0.566 275 D N 0.941 120.850 120.400 -0.818 0.000 2.620 275 D HA 0.113 4.753 4.640 0.000 0.000 0.260 275 D C -0.186 175.425 176.300 -1.149 0.000 1.367 275 D CA -0.295 53.042 54.000 -1.105 0.000 0.805 275 D CB 0.833 41.361 40.800 -0.454 0.000 1.096 275 D HN 0.109 nan 8.370 nan 0.000 0.488 276 V N 1.408 120.650 119.914 -1.121 0.000 2.694 276 V HA -0.023 4.097 4.120 0.000 0.000 0.306 276 V C 0.814 176.530 176.094 -0.630 0.000 1.054 276 V CA 0.886 62.370 62.300 -1.360 0.000 1.161 276 V CB 0.787 32.139 31.823 -0.786 0.000 0.916 276 V HN 0.382 nan 8.190 nan 0.000 0.490 277 D N 2.990 123.061 120.400 -0.549 0.000 3.012 277 D HA -0.228 4.412 4.640 0.000 0.000 0.222 277 D C 0.228 176.373 176.300 -0.258 0.000 1.167 277 D CA 1.319 55.192 54.000 -0.211 0.000 0.854 277 D CB -1.500 39.398 40.800 0.164 0.000 1.107 277 D HN 0.903 nan 8.370 nan 0.000 0.421 278 H N 0.010 118.833 119.070 -0.411 0.000 3.034 278 H HA 0.107 4.663 4.556 0.000 0.000 0.324 278 H C -1.534 173.590 175.328 -0.340 0.000 1.015 278 H CA -0.114 55.796 56.048 -0.230 0.000 1.429 278 H CB 1.195 30.813 29.762 -0.240 0.000 1.429 278 H HN 0.147 nan 8.280 nan 0.000 0.585 279 P HA 0.125 nan 4.420 nan 0.000 0.261 279 P C 0.480 177.964 177.300 0.307 0.000 1.268 279 P CA 0.993 64.240 63.100 0.244 0.000 0.833 279 P CB 0.583 32.379 31.700 0.160 0.000 1.231 280 G N -0.141 108.921 108.800 0.436 0.000 2.132 280 G HA2 -0.115 3.845 3.960 0.000 0.000 0.228 280 G HA3 -0.115 3.845 3.960 0.000 0.000 0.228 280 G C -0.061 174.947 174.900 0.181 0.000 1.000 280 G CA 0.009 45.258 45.100 0.248 0.000 0.693 280 G HN 0.560 nan 8.290 nan 0.000 0.515 281 V N -2.633 117.412 119.914 0.218 0.000 3.114 281 V HA 0.961 5.081 4.120 0.000 0.000 0.308 281 V C 0.433 176.617 176.094 0.150 0.000 1.168 281 V CA -0.129 62.202 62.300 0.051 0.000 1.015 281 V CB 1.499 33.193 31.823 -0.216 0.000 1.050 281 V HN 1.476 nan 8.190 nan 0.000 0.433 282 S N 1.188 116.962 115.700 0.124 0.000 2.669 282 S HA 0.359 4.829 4.470 0.000 0.000 0.270 282 S C 0.727 175.390 174.600 0.104 0.000 1.225 282 S CA -0.152 58.118 58.200 0.115 0.000 0.991 282 S CB 0.824 64.071 63.200 0.078 0.000 0.987 282 S HN 0.808 nan 8.310 nan 0.000 0.552 283 N N 0.719 119.446 118.700 0.045 0.000 2.069 283 N HA -0.142 4.598 4.740 0.000 0.000 0.191 283 N C 1.733 177.270 175.510 0.046 0.000 1.031 283 N CA 1.511 54.571 53.050 0.017 0.000 0.852 283 N CB -0.856 37.629 38.487 -0.005 0.000 1.018 283 N HN 0.690 nan 8.380 nan 0.000 0.423 284 Q N 0.295 120.130 119.800 0.058 0.000 2.077 284 Q HA -0.075 4.265 4.340 0.000 0.000 0.206 284 Q C 1.913 177.960 176.000 0.078 0.000 0.989 284 Q CA 1.275 57.110 55.803 0.053 0.000 0.853 284 Q CB -0.796 27.969 28.738 0.045 0.000 0.907 284 Q HN 0.431 nan 8.270 nan 0.000 0.418 285 F N -0.152 119.792 119.950 -0.011 0.000 2.095 285 F HA -0.202 4.325 4.527 0.000 0.000 0.298 285 F C 1.695 177.493 175.800 -0.004 0.000 1.104 285 F CA 1.376 59.375 58.000 -0.002 0.000 1.232 285 F CB -0.148 38.860 39.000 0.013 0.000 0.987 285 F HN 0.097 nan 8.300 nan 0.000 0.475 286 L N -0.125 121.168 121.223 0.117 0.000 2.083 286 L HA -0.240 4.101 4.340 0.000 0.000 0.209 286 L C 2.396 179.221 176.870 -0.074 0.000 1.083 286 L CA 1.303 56.147 54.840 0.008 0.000 0.752 286 L CB -0.644 41.442 42.059 0.046 0.000 0.899 286 L HN 0.218 nan 8.230 nan 0.000 0.433 287 I N -0.158 120.382 120.570 -0.050 0.000 2.252 287 I HA -0.235 3.935 4.170 0.000 0.000 0.245 287 I C 1.930 177.991 176.117 -0.093 0.000 1.102 287 I CA 1.006 62.274 61.300 -0.053 0.000 1.385 287 I CB -0.336 37.650 38.000 -0.024 0.000 1.064 287 I HN 0.325 nan 8.210 nan 0.000 0.414 288 N N 0.263 118.882 118.700 -0.135 0.000 2.457 288 N HA -0.078 4.662 4.740 0.000 0.000 0.180 288 N C 1.470 176.843 175.510 -0.227 0.000 1.050 288 N CA 1.499 54.454 53.050 -0.158 0.000 0.906 288 N CB -0.313 38.085 38.487 -0.148 0.000 0.968 288 N HN 0.431 nan 8.380 nan 0.000 0.445 289 T N -2.068 112.286 114.554 -0.332 0.000 3.186 289 T HA 0.151 4.501 4.350 0.000 0.000 0.257 289 T C 0.209 174.801 174.700 -0.180 0.000 1.029 289 T CA -0.539 61.370 62.100 -0.319 0.000 0.916 289 T CB -0.218 68.331 68.868 -0.531 0.000 1.041 289 T HN -0.031 nan 8.240 nan 0.000 0.562 290 N N 2.350 120.970 118.700 -0.132 0.000 2.716 290 N HA -0.169 4.572 4.740 0.000 0.000 0.250 290 N C 0.190 175.658 175.510 -0.069 0.000 1.033 290 N CA 1.152 54.152 53.050 -0.083 0.000 0.727 290 N CB -1.660 36.787 38.487 -0.067 0.000 0.950 290 N HN 0.926 nan 8.380 nan 0.000 0.541 291 S N -0.846 114.810 115.700 -0.073 0.000 2.584 291 S HA 0.154 4.624 4.470 0.000 0.000 0.270 291 S C 1.378 175.958 174.600 -0.035 0.000 1.346 291 S CA -0.494 57.679 58.200 -0.045 0.000 1.018 291 S CB 1.609 64.792 63.200 -0.028 0.000 0.899 291 S HN 0.127 nan 8.310 nan 0.000 0.542 292 E N 0.723 120.906 120.200 -0.028 0.000 2.110 292 E HA -0.095 4.255 4.350 0.000 0.000 0.193 292 E C 1.872 178.445 176.600 -0.044 0.000 0.988 292 E CA 0.858 57.237 56.400 -0.035 0.000 0.804 292 E CB -0.370 29.315 29.700 -0.025 0.000 0.745 292 E HN 0.661 nan 8.360 nan 0.000 0.458 293 L N 0.333 121.539 121.223 -0.029 0.000 2.046 293 L HA -0.167 4.173 4.340 0.000 0.000 0.208 293 L C 2.470 179.372 176.870 0.054 0.000 1.077 293 L CA 1.230 56.076 54.840 0.010 0.000 0.747 293 L CB -0.478 41.562 42.059 -0.030 0.000 0.896 293 L HN 0.083 nan 8.230 nan 0.000 0.432 294 A N -0.291 122.541 122.820 0.019 0.000 1.969 294 A HA -0.146 4.174 4.320 0.000 0.000 0.218 294 A C 2.173 179.760 177.584 0.005 0.000 1.169 294 A CA 1.115 53.168 52.037 0.026 0.000 0.635 294 A CB -0.471 18.525 19.000 -0.007 0.000 0.810 294 A HN 0.390 nan 8.150 nan 0.000 0.445 295 L N -1.425 119.780 121.223 -0.031 0.000 2.109 295 L HA -0.121 4.220 4.340 0.000 0.000 0.207 295 L C 2.777 179.593 176.870 -0.090 0.000 1.086 295 L CA 1.475 56.285 54.840 -0.049 0.000 0.760 295 L CB -0.431 41.597 42.059 -0.052 0.000 0.910 295 L HN 0.525 nan 8.230 nan 0.000 0.437 296 M N -1.009 118.493 119.600 -0.162 0.000 2.117 296 M HA -0.231 4.250 4.480 0.000 0.000 0.262 296 M C 1.417 177.463 176.300 -0.425 0.000 1.065 296 M CA 1.935 57.023 55.300 -0.352 0.000 1.114 296 M CB 0.062 32.319 32.600 -0.572 0.000 1.361 296 M HN 0.132 nan 8.290 nan 0.000 0.408 297 Y N 0.613 120.904 120.300 -0.015 0.000 2.485 297 Y HA 0.233 4.783 4.550 0.000 0.000 0.260 297 Y C 0.474 176.363 175.900 -0.019 0.000 1.173 297 Y CA -0.580 57.510 58.100 -0.016 0.000 1.252 297 Y CB -0.348 38.098 38.460 -0.024 0.000 1.123 297 Y HN 0.347 nan 8.280 nan 0.000 0.524 298 N N 1.398 120.143 118.700 0.076 0.000 2.721 298 N HA -0.256 4.485 4.740 0.000 0.000 0.249 298 N C -0.634 174.904 175.510 0.047 0.000 1.072 298 N CA 1.433 54.510 53.050 0.045 0.000 0.710 298 N CB -1.012 37.495 38.487 0.035 0.000 0.993 298 N HN 0.470 nan 8.380 nan 0.000 0.547 299 D N -1.971 118.461 120.400 0.054 0.000 3.046 299 D HA -0.207 4.433 4.640 0.000 0.000 0.210 299 D C 0.092 176.408 176.300 0.026 0.000 1.124 299 D CA 1.736 55.754 54.000 0.031 0.000 0.986 299 D CB -0.858 39.949 40.800 0.012 0.000 1.118 299 D HN 0.711 nan 8.370 nan 0.000 0.416 300 E N 0.203 120.427 120.200 0.039 0.000 2.129 300 E HA 0.515 4.865 4.350 0.000 0.000 0.268 300 E C -0.403 176.184 176.600 -0.022 0.000 0.900 300 E CA -0.484 55.925 56.400 0.015 0.000 0.755 300 E CB 0.814 30.529 29.700 0.025 0.000 1.117 300 E HN 0.031 nan 8.360 nan 0.000 0.410 301 S N 2.681 118.355 115.700 -0.043 0.000 3.447 301 S HA -0.161 4.309 4.470 0.000 0.000 0.371 301 S C 1.178 175.669 174.600 -0.181 0.000 0.951 301 S CA 0.481 58.626 58.200 -0.092 0.000 1.269 301 S CB -1.462 61.686 63.200 -0.088 0.000 0.919 301 S HN 0.480 nan 8.310 nan 0.000 0.516 302 V N 0.867 120.698 119.914 -0.137 0.000 2.255 302 V HA -0.233 3.887 4.120 0.000 0.000 0.247 302 V C 2.231 178.133 176.094 -0.321 0.000 1.051 302 V CA 2.408 64.616 62.300 -0.153 0.000 1.018 302 V CB -0.428 31.378 31.823 -0.030 0.000 0.641 302 V HN 0.712 nan 8.190 nan 0.000 0.445 303 L N -0.602 120.411 121.223 -0.350 0.000 2.093 303 L HA -0.158 4.182 4.340 0.000 0.000 0.208 303 L C 2.614 178.878 176.870 -1.010 0.000 1.085 303 L CA 1.374 55.829 54.840 -0.641 0.000 0.755 303 L CB -0.497 41.232 42.059 -0.550 0.000 0.904 303 L HN 0.343 nan 8.230 nan 0.000 0.435 304 E N -0.012 119.864 120.200 -0.540 0.000 2.072 304 E HA -0.167 4.184 4.350 0.000 0.000 0.191 304 E C 1.987 178.416 176.600 -0.284 0.000 0.985 304 E CA 0.889 57.111 56.400 -0.296 0.000 0.801 304 E CB -0.194 29.451 29.700 -0.093 0.000 0.750 304 E HN 0.338 nan 8.360 nan 0.000 0.452 305 N N 0.073 118.520 118.700 -0.420 0.000 2.104 305 N HA -0.204 4.536 4.740 0.000 0.000 0.190 305 N C 1.864 177.100 175.510 -0.457 0.000 1.024 305 N CA 1.430 54.166 53.050 -0.524 0.000 0.853 305 N CB -0.335 37.513 38.487 -1.065 0.000 1.008 305 N HN 0.296 nan 8.380 nan 0.000 0.424 306 H N 0.108 118.803 119.070 -0.624 0.000 2.387 306 H HA -0.019 4.537 4.556 0.000 0.000 0.299 306 H C 1.789 177.058 175.328 -0.099 0.000 1.090 306 H CA 1.826 57.730 56.048 -0.240 0.000 1.332 306 H CB -0.098 29.557 29.762 -0.178 0.000 1.386 306 H HN 0.441 nan 8.280 nan 0.000 0.516 307 H N -0.689 118.330 119.070 -0.085 0.000 2.387 307 H HA -0.072 4.484 4.556 0.000 0.000 0.299 307 H C 2.230 177.489 175.328 -0.115 0.000 1.090 307 H CA 1.029 56.993 56.048 -0.141 0.000 1.332 307 H CB 0.159 29.856 29.762 -0.108 0.000 1.386 307 H HN 0.290 nan 8.280 nan 0.000 0.516 308 L N 0.181 121.451 121.223 0.078 0.000 2.109 308 L HA -0.104 4.236 4.340 0.000 0.000 0.207 308 L C 2.798 179.805 176.870 0.228 0.000 1.086 308 L CA 0.644 55.599 54.840 0.193 0.000 0.760 308 L CB -0.287 41.894 42.059 0.202 0.000 0.910 308 L HN 0.330 nan 8.230 nan 0.000 0.437 309 A N -0.431 122.430 122.820 0.069 0.000 1.898 309 A HA -0.118 4.202 4.320 0.000 0.000 0.216 309 A C 2.307 179.889 177.584 -0.003 0.000 1.181 309 A CA 1.542 53.618 52.037 0.065 0.000 0.620 309 A CB -0.691 18.345 19.000 0.061 0.000 0.819 309 A HN 0.172 nan 8.150 nan 0.000 0.442 310 V N -0.127 119.685 119.914 -0.170 0.000 2.358 310 V HA -0.136 3.984 4.120 0.000 0.000 0.246 310 V C 2.800 178.814 176.094 -0.133 0.000 1.047 310 V CA 1.877 64.043 62.300 -0.224 0.000 1.035 310 V CB -1.363 30.243 31.823 -0.361 0.000 0.658 310 V HN 0.597 nan 8.190 nan 0.000 0.452 311 G N -0.925 107.830 108.800 -0.075 0.000 2.402 311 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 311 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 311 G C 1.440 176.390 174.900 0.084 0.000 1.162 311 G CA 0.612 45.683 45.100 -0.048 0.000 0.777 311 G HN 0.469 nan 8.290 nan 0.000 0.539 312 F N 0.663 120.723 119.950 0.182 0.000 2.456 312 F HA 0.212 4.739 4.527 0.000 0.000 0.298 312 F C 2.481 178.368 175.800 0.145 0.000 1.104 312 F CA 0.938 59.069 58.000 0.218 0.000 1.435 312 F CB 0.187 39.290 39.000 0.171 0.000 1.078 312 F HN 0.047 nan 8.300 nan 0.000 0.546 313 K N 0.709 121.238 120.400 0.214 0.000 2.103 313 K HA -0.096 4.224 4.320 0.000 0.000 0.204 313 K C 1.894 178.551 176.600 0.094 0.000 1.052 313 K CA 1.015 57.372 56.287 0.117 0.000 0.945 313 K CB -0.212 32.306 32.500 0.029 0.000 0.722 313 K HN 0.297 nan 8.250 nan 0.000 0.443 314 L N 1.010 122.277 121.223 0.074 0.000 2.275 314 L HA -0.110 4.230 4.340 0.000 0.000 0.215 314 L C 2.085 179.102 176.870 0.246 0.000 1.119 314 L CA 0.538 55.420 54.840 0.069 0.000 0.790 314 L CB -0.214 41.760 42.059 -0.142 0.000 0.919 314 L HN 0.155 nan 8.230 nan 0.000 0.443 315 L N -0.728 120.679 121.223 0.307 0.000 2.465 315 L HA -0.119 4.221 4.340 0.000 0.000 0.224 315 L C 2.541 179.494 176.870 0.138 0.000 1.145 315 L CA 0.189 55.140 54.840 0.185 0.000 0.834 315 L CB -0.344 41.790 42.059 0.126 0.000 0.944 315 L HN 0.306 nan 8.230 nan 0.000 0.451 316 Q N 0.632 120.518 119.800 0.142 0.000 2.079 316 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 316 Q C 0.917 176.969 176.000 0.088 0.000 0.974 316 Q CA 0.751 56.620 55.803 0.109 0.000 0.840 316 Q CB -0.408 28.389 28.738 0.099 0.000 0.898 316 Q HN 0.554 nan 8.270 nan 0.000 0.430 317 E N 1.518 121.771 120.200 0.089 0.000 2.415 317 E HA -0.087 4.263 4.350 0.000 0.000 0.262 317 E C 0.828 177.483 176.600 0.092 0.000 1.038 317 E CA 0.487 56.939 56.400 0.086 0.000 0.921 317 E CB 0.607 30.358 29.700 0.085 0.000 0.950 317 E HN 0.287 nan 8.360 nan 0.000 0.438 318 E N 3.027 123.282 120.200 0.091 0.000 2.051 318 E HA -0.293 4.057 4.350 0.000 0.000 0.192 318 E C 1.541 178.177 176.600 0.060 0.000 0.991 318 E CA 1.443 57.883 56.400 0.067 0.000 0.799 318 E CB -0.405 29.328 29.700 0.054 0.000 0.748 318 E HN 0.679 nan 8.360 nan 0.000 0.449 319 H N -0.803 118.284 119.070 0.029 0.000 2.518 319 H HA 0.015 4.571 4.556 0.000 0.000 0.289 319 H C 0.871 176.220 175.328 0.034 0.000 1.051 319 H CA 1.167 57.231 56.048 0.027 0.000 1.280 319 H CB 0.253 30.028 29.762 0.021 0.000 1.380 319 H HN 0.353 nan 8.280 nan 0.000 0.566 320 C N 0.153 119.542 119.300 0.148 0.000 3.183 320 C HA 0.056 4.516 4.460 0.000 0.000 0.285 320 C C 0.788 175.818 174.990 0.066 0.000 1.313 320 C CA -0.617 58.492 59.018 0.153 0.000 1.711 320 C CB -0.125 27.736 27.740 0.202 0.000 2.135 320 C HN 0.338 nan 8.230 nan 0.000 0.651 321 D N 2.116 122.514 120.400 -0.002 0.000 2.470 321 D HA 0.089 4.729 4.640 0.000 0.000 0.226 321 D C 1.445 177.626 176.300 -0.198 0.000 1.196 321 D CA -0.135 53.807 54.000 -0.096 0.000 0.979 321 D CB -0.122 40.670 40.800 -0.013 0.000 1.059 321 D HN 0.578 nan 8.370 nan 0.000 0.515 322 I N -0.925 119.370 120.570 -0.458 0.000 2.756 322 I HA -0.106 4.064 4.170 0.000 0.000 0.262 322 I C 0.392 176.270 176.117 -0.398 0.000 1.225 322 I CA 0.774 61.787 61.300 -0.479 0.000 1.472 322 I CB -0.358 37.218 38.000 -0.707 0.000 1.094 322 I HN 0.033 nan 8.210 nan 0.000 0.454 323 F N 1.856 121.715 119.950 -0.152 0.000 2.693 323 F HA 0.280 4.807 4.527 0.000 0.000 0.303 323 F C 2.202 177.974 175.800 -0.048 0.000 1.097 323 F CA -0.151 57.773 58.000 -0.127 0.000 1.330 323 F CB -0.627 38.255 39.000 -0.197 0.000 1.067 323 F HN 0.137 nan 8.300 nan 0.000 0.565 324 M N -0.488 119.170 119.600 0.096 0.000 2.195 324 M HA -0.207 4.273 4.480 0.000 0.000 0.260 324 M C 0.903 177.255 176.300 0.087 0.000 1.066 324 M CA 2.012 57.358 55.300 0.076 0.000 1.089 324 M CB -0.462 32.161 32.600 0.038 0.000 1.377 324 M HN -0.114 nan 8.290 nan 0.000 0.411 325 N N 1.024 119.789 118.700 0.107 0.000 2.322 325 N HA 0.291 5.031 4.740 0.000 0.000 0.194 325 N C -0.040 175.555 175.510 0.140 0.000 1.126 325 N CA 0.231 53.347 53.050 0.110 0.000 0.845 325 N CB 0.064 38.614 38.487 0.105 0.000 0.976 325 N HN 0.403 nan 8.380 nan 0.000 0.475 326 L N 1.056 122.368 121.223 0.148 0.000 2.453 326 L HA 0.159 4.499 4.340 0.000 0.000 0.261 326 L C 1.279 178.198 176.870 0.082 0.000 1.179 326 L CA -0.137 54.782 54.840 0.131 0.000 0.813 326 L CB 0.458 42.543 42.059 0.043 0.000 1.110 326 L HN 0.107 nan 8.230 nan 0.000 0.466 327 T N -1.003 113.593 114.554 0.070 0.000 2.766 327 T HA 0.126 4.476 4.350 0.000 0.000 0.295 327 T C 0.986 175.700 174.700 0.024 0.000 1.024 327 T CA -0.599 61.528 62.100 0.044 0.000 1.018 327 T CB 1.014 69.906 68.868 0.040 0.000 1.002 327 T HN 0.469 nan 8.240 nan 0.000 0.532 328 K N 0.279 120.689 120.400 0.017 0.000 2.026 328 K HA -0.064 4.257 4.320 0.000 0.000 0.208 328 K C 2.300 178.895 176.600 -0.008 0.000 1.048 328 K CA 1.489 57.780 56.287 0.007 0.000 0.929 328 K CB -0.266 32.238 32.500 0.007 0.000 0.713 328 K HN 0.649 nan 8.250 nan 0.000 0.439 329 K N 1.389 121.785 120.400 -0.006 0.000 2.103 329 K HA -0.182 4.139 4.320 0.000 0.000 0.207 329 K C 1.984 178.568 176.600 -0.026 0.000 1.048 329 K CA 1.641 57.918 56.287 -0.017 0.000 0.930 329 K CB -0.010 32.486 32.500 -0.008 0.000 0.716 329 K HN 0.178 nan 8.250 nan 0.000 0.444 330 Q N -0.384 119.405 119.800 -0.017 0.000 2.123 330 Q HA -0.042 4.298 4.340 0.000 0.000 0.199 330 Q C 2.211 178.146 176.000 -0.109 0.000 0.966 330 Q CA 1.190 56.968 55.803 -0.040 0.000 0.845 330 Q CB -0.004 28.735 28.738 0.003 0.000 0.907 330 Q HN 0.277 nan 8.270 nan 0.000 0.439 331 R N 0.484 120.930 120.500 -0.091 0.000 2.073 331 R HA -0.186 4.154 4.340 0.000 0.000 0.234 331 R C 2.322 178.564 176.300 -0.096 0.000 1.134 331 R CA 1.496 57.528 56.100 -0.114 0.000 0.952 331 R CB -0.199 30.085 30.300 -0.027 0.000 0.850 331 R HN 0.318 nan 8.270 nan 0.000 0.433 332 Q N -0.015 119.744 119.800 -0.068 0.000 2.030 332 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 332 Q C 1.735 177.689 176.000 -0.077 0.000 0.986 332 Q CA 2.237 58.000 55.803 -0.068 0.000 0.843 332 Q CB 0.018 28.721 28.738 -0.057 0.000 0.904 332 Q HN 0.247 nan 8.270 nan 0.000 0.420 333 T N 1.534 116.041 114.554 -0.077 0.000 2.788 333 T HA -0.146 4.204 4.350 0.000 0.000 0.268 333 T C 1.757 176.434 174.700 -0.039 0.000 1.044 333 T CA 1.208 63.267 62.100 -0.070 0.000 1.139 333 T CB -0.244 68.589 68.868 -0.057 0.000 0.867 333 T HN 0.321 nan 8.240 nan 0.000 0.454 334 L N 0.982 122.150 121.223 -0.092 0.000 2.017 334 L HA -0.026 4.314 4.340 0.000 0.000 0.208 334 L C 2.654 179.524 176.870 0.001 0.000 1.073 334 L CA 1.680 56.449 54.840 -0.119 0.000 0.745 334 L CB -0.304 41.532 42.059 -0.371 0.000 0.894 334 L HN 0.047 nan 8.230 nan 0.000 0.432 335 R N 0.107 120.609 120.500 0.002 0.000 2.083 335 R HA -0.268 4.073 4.340 0.000 0.000 0.237 335 R C 2.493 178.794 176.300 0.003 0.000 1.137 335 R CA 2.212 58.332 56.100 0.033 0.000 0.951 335 R CB -0.369 29.836 30.300 -0.159 0.000 0.851 335 R HN 0.434 nan 8.270 nan 0.000 0.434 336 K N 0.228 120.618 120.400 -0.016 0.000 2.032 336 K HA -0.183 4.137 4.320 0.000 0.000 0.209 336 K C 2.107 178.769 176.600 0.103 0.000 1.048 336 K CA 2.034 58.330 56.287 0.014 0.000 0.927 336 K CB -0.102 32.386 32.500 -0.020 0.000 0.712 336 K HN 0.242 nan 8.250 nan 0.000 0.441 337 M N 0.395 120.080 119.600 0.142 0.000 2.132 337 M HA -0.145 4.335 4.480 0.000 0.000 0.263 337 M C 2.194 178.585 176.300 0.152 0.000 1.065 337 M CA 1.153 56.555 55.300 0.171 0.000 1.122 337 M CB -0.083 32.611 32.600 0.158 0.000 1.365 337 M HN 0.000 nan 8.290 nan 0.000 0.411 338 V N 0.874 120.913 119.914 0.207 0.000 2.261 338 V HA -0.266 3.854 4.120 0.000 0.000 0.246 338 V C 2.237 178.487 176.094 0.261 0.000 1.047 338 V CA 1.812 64.289 62.300 0.294 0.000 1.015 338 V CB -0.524 31.620 31.823 0.536 0.000 0.642 338 V HN 0.410 nan 8.190 nan 0.000 0.446 339 I N 0.230 120.940 120.570 0.234 0.000 2.151 339 I HA -0.299 3.871 4.170 0.000 0.000 0.243 339 I C 2.498 178.679 176.117 0.105 0.000 1.080 339 I CA 2.072 63.461 61.300 0.148 0.000 1.339 339 I CB -0.534 37.494 38.000 0.046 0.000 1.039 339 I HN 0.389 nan 8.210 nan 0.000 0.409 340 D N 0.769 121.227 120.400 0.097 0.000 2.133 340 D HA -0.219 4.421 4.640 0.000 0.000 0.195 340 D C 2.288 178.628 176.300 0.066 0.000 0.997 340 D CA 1.687 55.733 54.000 0.076 0.000 0.840 340 D CB -0.024 40.830 40.800 0.090 0.000 0.947 340 D HN 0.269 nan 8.370 nan 0.000 0.452 341 M N -0.535 119.114 119.600 0.082 0.000 2.132 341 M HA -0.131 4.349 4.480 0.000 0.000 0.263 341 M C 2.359 178.711 176.300 0.087 0.000 1.065 341 M CA 0.757 56.098 55.300 0.069 0.000 1.122 341 M CB 0.073 32.713 32.600 0.066 0.000 1.365 341 M HN -0.084 nan 8.290 nan 0.000 0.411 342 V N 0.544 120.531 119.914 0.123 0.000 2.427 342 V HA -0.227 3.893 4.120 0.000 0.000 0.248 342 V C 2.211 178.373 176.094 0.114 0.000 1.051 342 V CA 1.408 63.801 62.300 0.154 0.000 1.048 342 V CB -0.631 31.300 31.823 0.180 0.000 0.666 342 V HN 0.459 nan 8.190 nan 0.000 0.456 343 L N 0.340 121.604 121.223 0.069 0.000 2.131 343 L HA -0.124 4.216 4.340 0.000 0.000 0.210 343 L C 2.602 179.480 176.870 0.014 0.000 1.092 343 L CA 1.369 56.226 54.840 0.028 0.000 0.759 343 L CB -0.676 41.391 42.059 0.013 0.000 0.903 343 L HN 0.370 nan 8.230 nan 0.000 0.435 344 A N -0.220 122.608 122.820 0.014 0.000 2.172 344 A HA -0.145 4.175 4.320 0.000 0.000 0.216 344 A C 2.234 179.770 177.584 -0.080 0.000 1.154 344 A CA 1.659 53.673 52.037 -0.039 0.000 0.701 344 A CB -0.743 18.240 19.000 -0.028 0.000 0.789 344 A HN 0.518 nan 8.150 nan 0.000 0.465 345 T N -2.458 112.118 114.554 0.037 0.000 3.148 345 T HA 0.018 4.368 4.350 0.000 0.000 0.253 345 T C 0.461 175.230 174.700 0.116 0.000 1.134 345 T CA 0.388 62.561 62.100 0.122 0.000 1.051 345 T CB -0.377 68.660 68.868 0.282 0.000 0.959 345 T HN 0.305 nan 8.240 nan 0.000 0.525 346 D N 1.321 121.749 120.400 0.047 0.000 2.358 346 D HA 0.082 4.722 4.640 0.000 0.000 0.258 346 D C 1.152 177.473 176.300 0.035 0.000 1.223 346 D CA -0.379 53.649 54.000 0.046 0.000 0.886 346 D CB 0.652 41.458 40.800 0.010 0.000 1.120 346 D HN -0.014 nan 8.370 nan 0.000 0.482 347 M N 2.538 122.196 119.600 0.097 0.000 2.446 347 M HA -0.143 4.337 4.480 0.000 0.000 0.263 347 M C 1.842 178.211 176.300 0.114 0.000 1.066 347 M CA 0.715 56.094 55.300 0.132 0.000 1.087 347 M CB -0.790 31.911 32.600 0.168 0.000 1.406 347 M HN 0.499 nan 8.290 nan 0.000 0.459 348 S N -0.472 115.271 115.700 0.072 0.000 2.515 348 S HA -0.033 4.437 4.470 0.000 0.000 0.231 348 S C 1.491 176.126 174.600 0.059 0.000 0.987 348 S CA 0.500 58.738 58.200 0.063 0.000 0.936 348 S CB -0.083 63.140 63.200 0.039 0.000 0.766 348 S HN 0.365 nan 8.310 nan 0.000 0.528 349 K N 0.477 120.899 120.400 0.037 0.000 2.367 349 K HA 0.134 4.455 4.320 0.000 0.000 0.194 349 K C 1.458 178.059 176.600 0.002 0.000 1.027 349 K CA 0.524 56.814 56.287 0.006 0.000 1.075 349 K CB -0.396 32.083 32.500 -0.036 0.000 0.845 349 K HN 0.666 nan 8.250 nan 0.000 0.529 350 H N 2.300 121.342 119.070 -0.046 0.000 2.265 350 H HA -0.106 4.450 4.556 0.000 0.000 0.293 350 H C 2.004 177.368 175.328 0.060 0.000 1.089 350 H CA 2.358 58.408 56.048 0.004 0.000 1.244 350 H CB 0.100 29.955 29.762 0.155 0.000 1.355 350 H HN -0.058 nan 8.280 nan 0.000 0.485 351 M N 0.300 119.946 119.600 0.077 0.000 2.080 351 M HA -0.185 4.295 4.480 0.000 0.000 0.260 351 M C 2.669 178.943 176.300 -0.043 0.000 1.068 351 M CA 1.889 57.200 55.300 0.018 0.000 1.109 351 M CB -1.062 31.609 32.600 0.118 0.000 1.342 351 M HN 0.570 nan 8.290 nan 0.000 0.405 352 S N 0.703 116.392 115.700 -0.019 0.000 2.382 352 S HA -0.136 4.335 4.470 0.000 0.000 0.228 352 S C 1.939 176.510 174.600 -0.049 0.000 1.027 352 S CA 1.008 59.194 58.200 -0.023 0.000 0.991 352 S CB -0.836 62.358 63.200 -0.010 0.000 0.823 352 S HN 0.294 nan 8.310 nan 0.000 0.469 353 L N 0.741 121.914 121.223 -0.082 0.000 2.046 353 L HA 0.129 4.469 4.340 0.000 0.000 0.208 353 L C 2.383 179.197 176.870 -0.094 0.000 1.077 353 L CA 1.334 56.123 54.840 -0.085 0.000 0.747 353 L CB -0.831 41.160 42.059 -0.113 0.000 0.896 353 L HN 0.412 nan 8.230 nan 0.000 0.432 354 L N -0.840 120.277 121.223 -0.178 0.000 2.056 354 L HA -0.031 4.309 4.340 0.000 0.000 0.207 354 L C 2.438 179.263 176.870 -0.074 0.000 1.078 354 L CA 1.968 56.709 54.840 -0.165 0.000 0.749 354 L CB -0.971 40.916 42.059 -0.286 0.000 0.901 354 L HN 0.191 nan 8.230 nan 0.000 0.433 355 A N -0.743 122.043 122.820 -0.057 0.000 1.873 355 A HA -0.192 4.128 4.320 0.000 0.000 0.215 355 A C 1.992 179.564 177.584 -0.020 0.000 1.186 355 A CA 1.792 53.815 52.037 -0.024 0.000 0.616 355 A CB -0.825 18.169 19.000 -0.011 0.000 0.823 355 A HN 0.517 nan 8.150 nan 0.000 0.442 356 D N -0.552 119.834 120.400 -0.023 0.000 2.219 356 D HA -0.102 4.538 4.640 0.000 0.000 0.205 356 D C 1.765 178.056 176.300 -0.015 0.000 0.970 356 D CA 1.003 54.993 54.000 -0.016 0.000 0.851 356 D CB -0.224 40.568 40.800 -0.013 0.000 0.943 356 D HN 0.368 nan 8.370 nan 0.000 0.488 357 L N 1.070 122.283 121.223 -0.016 0.000 2.109 357 L HA -0.066 4.274 4.340 0.000 0.000 0.207 357 L C 1.884 178.743 176.870 -0.019 0.000 1.086 357 L CA 1.574 56.409 54.840 -0.008 0.000 0.760 357 L CB -0.148 41.915 42.059 0.006 0.000 0.910 357 L HN -0.195 nan 8.230 nan 0.000 0.437 358 K N -1.198 119.191 120.400 -0.019 0.000 2.097 358 K HA -0.118 4.202 4.320 0.000 0.000 0.206 358 K C 1.874 178.463 176.600 -0.020 0.000 1.049 358 K CA 1.800 58.076 56.287 -0.018 0.000 0.933 358 K CB -0.336 32.158 32.500 -0.010 0.000 0.717 358 K HN 0.368 nan 8.250 nan 0.000 0.442 359 T N 1.657 116.201 114.554 -0.017 0.000 2.746 359 T HA -0.165 4.185 4.350 0.000 0.000 0.267 359 T C 1.731 176.417 174.700 -0.023 0.000 1.039 359 T CA 1.377 63.467 62.100 -0.016 0.000 1.142 359 T CB -0.100 68.761 68.868 -0.012 0.000 0.866 359 T HN 0.263 nan 8.240 nan 0.000 0.444 360 M N 0.823 120.407 119.600 -0.027 0.000 2.296 360 M HA -0.044 4.436 4.480 0.000 0.000 0.265 360 M C 1.881 178.150 176.300 -0.052 0.000 1.064 360 M CA 1.121 56.399 55.300 -0.036 0.000 1.109 360 M CB -0.134 32.446 32.600 -0.034 0.000 1.396 360 M HN 0.047 nan 8.290 nan 0.000 0.430 361 V N 0.665 120.547 119.914 -0.053 0.000 2.323 361 V HA -0.207 3.913 4.120 0.000 0.000 0.244 361 V C 1.969 178.032 176.094 -0.052 0.000 1.041 361 V CA 1.956 64.216 62.300 -0.065 0.000 1.025 361 V CB -0.711 31.073 31.823 -0.064 0.000 0.656 361 V HN 0.510 nan 8.190 nan 0.000 0.451 362 E N 0.596 120.774 120.200 -0.037 0.000 2.097 362 E HA -0.235 4.116 4.350 0.000 0.000 0.196 362 E C 1.841 178.421 176.600 -0.032 0.000 1.000 362 E CA 1.949 58.331 56.400 -0.030 0.000 0.804 362 E CB -0.281 29.406 29.700 -0.021 0.000 0.740 362 E HN 0.750 nan 8.360 nan 0.000 0.454 363 T N -0.955 113.578 114.554 -0.034 0.000 3.244 363 T HA 0.121 4.471 4.350 0.000 0.000 0.254 363 T C 0.362 175.036 174.700 -0.044 0.000 1.024 363 T CA -0.443 61.636 62.100 -0.034 0.000 0.920 363 T CB 0.111 68.962 68.868 -0.028 0.000 1.042 363 T HN -0.114 nan 8.240 nan 0.000 0.572 364 K N 2.006 122.374 120.400 -0.054 0.000 2.447 364 K HA 0.120 4.440 4.320 0.000 0.000 0.281 364 K C -0.579 175.983 176.600 -0.063 0.000 1.031 364 K CA 0.315 56.561 56.287 -0.068 0.000 1.019 364 K CB 0.374 32.824 32.500 -0.082 0.000 0.918 364 K HN 0.358 nan 8.250 nan 0.000 0.476 365 K N 2.992 123.351 120.400 -0.068 0.000 2.378 365 K HA 0.351 4.672 4.320 0.000 0.000 0.252 365 K C -0.800 175.756 176.600 -0.073 0.000 0.931 365 K CA -0.895 55.355 56.287 -0.062 0.000 0.794 365 K CB 2.031 34.500 32.500 -0.052 0.000 1.181 365 K HN 0.474 nan 8.250 nan 0.000 0.425 366 V N -1.587 118.287 119.914 -0.067 0.000 3.158 366 V HA 0.627 4.747 4.120 0.000 0.000 0.311 366 V C 0.094 176.152 176.094 -0.060 0.000 1.181 366 V CA -0.811 61.446 62.300 -0.072 0.000 1.054 366 V CB 1.453 33.231 31.823 -0.075 0.000 1.085 366 V HN 0.913 nan 8.190 nan 0.000 0.446 367 T N -1.743 112.775 114.554 -0.061 0.000 2.867 367 T HA 0.343 4.693 4.350 0.000 0.000 0.286 367 T C 1.136 175.809 174.700 -0.045 0.000 1.022 367 T CA 0.457 62.527 62.100 -0.050 0.000 0.933 367 T CB 0.925 69.763 68.868 -0.051 0.000 1.280 367 T HN 0.758 nan 8.240 nan 0.000 0.566 368 S N 0.086 115.763 115.700 -0.038 0.000 2.402 368 S HA -0.039 4.431 4.470 0.000 0.000 0.229 368 S C 2.075 176.653 174.600 -0.036 0.000 1.021 368 S CA 1.006 59.185 58.200 -0.034 0.000 0.974 368 S CB -0.718 62.465 63.200 -0.029 0.000 0.800 368 S HN 0.720 nan 8.310 nan 0.000 0.484 369 S N 0.412 116.088 115.700 -0.039 0.000 2.660 369 S HA 0.207 4.678 4.470 0.000 0.000 0.228 369 S C 1.334 175.905 174.600 -0.047 0.000 0.966 369 S CA 0.495 58.671 58.200 -0.040 0.000 0.940 369 S CB -0.313 62.863 63.200 -0.041 0.000 0.773 369 S HN 0.740 nan 8.310 nan 0.000 0.535 370 G N 1.073 109.842 108.800 -0.052 0.000 2.273 370 G HA2 -0.238 3.723 3.960 0.000 0.000 0.280 370 G HA3 -0.238 3.723 3.960 0.000 0.000 0.280 370 G C -0.097 174.758 174.900 -0.075 0.000 1.047 370 G CA 0.127 45.191 45.100 -0.061 0.000 0.869 370 G HN 0.434 nan 8.290 nan 0.000 0.502 371 V N 1.291 121.159 119.914 -0.078 0.000 2.417 371 V HA 0.462 4.582 4.120 0.000 0.000 0.291 371 V C 1.154 177.182 176.094 -0.110 0.000 1.024 371 V CA -0.984 61.259 62.300 -0.095 0.000 0.861 371 V CB 1.759 33.530 31.823 -0.086 0.000 0.985 371 V HN 0.376 nan 8.190 nan 0.000 0.436 372 L N 4.522 125.663 121.223 -0.137 0.000 2.543 372 L HA 0.089 4.429 4.340 0.000 0.000 0.285 372 L C -0.183 176.600 176.870 -0.144 0.000 1.236 372 L CA 0.210 54.961 54.840 -0.149 0.000 0.871 372 L CB 0.469 42.415 42.059 -0.188 0.000 1.121 372 L HN 0.513 nan 8.230 nan 0.000 0.501 373 L N 5.360 126.510 121.223 -0.120 0.000 2.294 373 L HA 0.441 4.781 4.340 0.000 0.000 0.283 373 L C -0.841 175.967 176.870 -0.102 0.000 1.015 373 L CA 0.057 54.834 54.840 -0.104 0.000 0.831 373 L CB 0.912 42.925 42.059 -0.077 0.000 1.217 373 L HN 0.361 nan 8.230 nan 0.000 0.420 374 L N 5.055 126.209 121.223 -0.115 0.000 2.298 374 L HA 0.417 4.757 4.340 0.000 0.000 0.284 374 L C 0.350 177.183 176.870 -0.061 0.000 1.013 374 L CA -0.665 54.118 54.840 -0.094 0.000 0.824 374 L CB 1.464 43.448 42.059 -0.126 0.000 1.221 374 L HN 0.559 nan 8.230 nan 0.000 0.418 375 D N 1.572 121.949 120.400 -0.037 0.000 2.081 375 D HA -0.096 4.544 4.640 0.000 0.000 0.194 375 D C 0.586 176.889 176.300 0.005 0.000 0.986 375 D CA 1.713 55.703 54.000 -0.017 0.000 0.837 375 D CB 0.201 40.996 40.800 -0.009 0.000 0.985 375 D HN 0.506 nan 8.370 nan 0.000 0.448 376 N N -2.660 116.053 118.700 0.022 0.000 2.815 376 N HA 0.159 4.899 4.740 0.000 0.000 0.315 376 N C 0.183 175.746 175.510 0.089 0.000 1.320 376 N CA -0.692 52.398 53.050 0.067 0.000 0.846 376 N CB 0.652 39.189 38.487 0.083 0.000 1.344 376 N HN -0.041 nan 8.380 nan 0.000 0.593 377 Y N 0.353 120.672 120.300 0.031 0.000 2.102 377 Y HA -0.286 4.265 4.550 0.001 0.000 0.280 377 Y C 1.814 177.744 175.900 0.050 0.000 1.178 377 Y CA 2.519 60.648 58.100 0.047 0.000 1.146 377 Y CB -0.783 37.699 38.460 0.036 0.000 0.968 377 Y HN 0.541 nan 8.280 nan 0.000 0.504 378 T N 0.317 114.918 114.554 0.077 0.000 2.737 378 T HA -0.218 4.133 4.350 0.000 0.000 0.269 378 T C 1.381 176.029 174.700 -0.086 0.000 1.040 378 T CA 1.675 63.773 62.100 -0.002 0.000 1.142 378 T CB -0.332 68.579 68.868 0.072 0.000 0.861 378 T HN 0.506 nan 8.240 nan 0.000 0.456 379 D N 0.736 121.103 120.400 -0.055 0.000 2.137 379 D HA 0.025 4.665 4.640 0.000 0.000 0.202 379 D C 2.448 178.722 176.300 -0.043 0.000 0.970 379 D CA 0.693 54.666 54.000 -0.045 0.000 0.837 379 D CB -0.152 40.628 40.800 -0.033 0.000 0.981 379 D HN 0.331 nan 8.370 nan 0.000 0.475 380 R N 0.286 120.755 120.500 -0.052 0.000 2.073 380 R HA -0.092 4.248 4.340 0.000 0.000 0.234 380 R C 2.310 178.636 176.300 0.042 0.000 1.134 380 R CA 0.667 56.814 56.100 0.079 0.000 0.952 380 R CB -0.291 30.086 30.300 0.129 0.000 0.850 380 R HN 0.110 nan 8.270 nan 0.000 0.433 381 I N 1.124 121.536 120.570 -0.264 0.000 2.676 381 I HA -0.210 3.960 4.170 0.000 0.000 0.259 381 I C 2.377 178.430 176.117 -0.107 0.000 1.194 381 I CA 1.253 62.392 61.300 -0.270 0.000 1.473 381 I CB -0.142 37.525 38.000 -0.555 0.000 1.096 381 I HN 0.144 nan 8.210 nan 0.000 0.443 382 Q N -0.383 119.372 119.800 -0.074 0.000 2.119 382 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 382 Q C 2.078 178.107 176.000 0.049 0.000 0.972 382 Q CA 1.989 57.785 55.803 -0.012 0.000 0.847 382 Q CB 0.034 28.765 28.738 -0.012 0.000 0.903 382 Q HN 0.411 nan 8.270 nan 0.000 0.433 383 V N 0.692 120.667 119.914 0.101 0.000 2.379 383 V HA -0.225 3.895 4.120 0.000 0.000 0.245 383 V C 2.238 178.462 176.094 0.216 0.000 1.044 383 V CA 1.321 63.751 62.300 0.216 0.000 1.036 383 V CB -0.421 31.579 31.823 0.294 0.000 0.664 383 V HN 0.384 nan 8.190 nan 0.000 0.453 384 L N -0.724 120.554 121.223 0.091 0.000 2.056 384 L HA -0.146 4.194 4.340 0.000 0.000 0.207 384 L C 2.803 179.657 176.870 -0.027 0.000 1.078 384 L CA 1.530 56.336 54.840 -0.056 0.000 0.749 384 L CB -0.633 41.314 42.059 -0.186 0.000 0.901 384 L HN 0.213 nan 8.230 nan 0.000 0.433 385 R N 0.165 120.663 120.500 -0.005 0.000 2.115 385 R HA -0.201 4.139 4.340 0.000 0.000 0.239 385 R C 2.125 178.437 176.300 0.019 0.000 1.133 385 R CA 1.927 58.031 56.100 0.006 0.000 0.935 385 R CB -0.572 29.731 30.300 0.005 0.000 0.853 385 R HN 0.488 nan 8.270 nan 0.000 0.433 386 N N 0.499 119.226 118.700 0.045 0.000 2.244 386 N HA -0.175 4.565 4.740 0.000 0.000 0.183 386 N C 1.834 177.249 175.510 -0.159 0.000 1.016 386 N CA 1.088 54.160 53.050 0.037 0.000 0.866 386 N CB -0.109 38.453 38.487 0.125 0.000 0.980 386 N HN 0.296 nan 8.380 nan 0.000 0.430 387 M N 0.885 120.381 119.600 -0.174 0.000 2.117 387 M HA -0.113 4.367 4.480 0.000 0.000 0.262 387 M C 1.712 177.804 176.300 -0.348 0.000 1.065 387 M CA 1.308 56.316 55.300 -0.487 0.000 1.114 387 M CB 0.114 32.616 32.600 -0.162 0.000 1.361 387 M HN -0.146 nan 8.290 nan 0.000 0.408 388 V N -0.150 119.665 119.914 -0.166 0.000 2.453 388 V HA -0.250 3.870 4.120 0.000 0.000 0.247 388 V C 2.387 178.430 176.094 -0.085 0.000 1.048 388 V CA 2.130 64.357 62.300 -0.122 0.000 1.049 388 V CB -1.221 30.561 31.823 -0.069 0.000 0.672 388 V HN 0.604 nan 8.190 nan 0.000 0.457 389 H N -0.273 118.703 119.070 -0.157 0.000 2.357 389 H HA -0.142 4.414 4.556 0.000 0.000 0.301 389 H C 2.208 177.444 175.328 -0.153 0.000 1.082 389 H CA 2.017 58.007 56.048 -0.096 0.000 1.342 389 H CB -0.596 29.132 29.762 -0.058 0.000 1.389 389 H HN 0.409 nan 8.280 nan 0.000 0.511 390 C N 0.484 119.497 119.300 -0.480 0.000 2.446 390 C HA 0.070 4.531 4.460 0.000 0.000 0.277 390 C C 3.121 177.999 174.990 -0.186 0.000 1.275 390 C CA 0.935 59.524 59.018 -0.714 0.000 1.727 390 C CB -1.283 25.556 27.740 -1.502 0.000 2.010 390 C HN 0.765 nan 8.230 nan 0.000 0.486 391 A N 0.500 123.226 122.820 -0.157 0.000 1.940 391 A HA -0.263 4.057 4.320 0.000 0.000 0.219 391 A C 1.829 179.367 177.584 -0.077 0.000 1.176 391 A CA 2.413 54.439 52.037 -0.018 0.000 0.631 391 A CB -0.700 18.246 19.000 -0.090 0.000 0.814 391 A HN 0.574 nan 8.150 nan 0.000 0.446 392 D N -0.426 119.924 120.400 -0.083 0.000 2.144 392 D HA -0.046 4.594 4.640 0.000 0.000 0.200 392 D C 1.090 177.472 176.300 0.137 0.000 0.978 392 D CA 0.833 54.843 54.000 0.018 0.000 0.833 392 D CB -0.095 40.793 40.800 0.147 0.000 0.961 392 D HN 0.400 nan 8.370 nan 0.000 0.470 393 L N 0.486 121.771 121.223 0.104 0.000 2.978 393 L HA 0.234 4.574 4.340 0.000 0.000 0.239 393 L C 1.314 178.343 176.870 0.265 0.000 1.293 393 L CA -0.063 54.890 54.840 0.189 0.000 1.085 393 L CB 0.181 42.285 42.059 0.075 0.000 1.432 393 L HN 0.019 nan 8.230 nan 0.000 0.512 394 S N -2.818 112.993 115.700 0.185 0.000 2.524 394 S HA -0.022 4.448 4.470 0.000 0.000 0.216 394 S C 1.227 175.792 174.600 -0.059 0.000 0.987 394 S CA -0.006 58.299 58.200 0.176 0.000 0.909 394 S CB -0.223 63.093 63.200 0.194 0.000 0.781 394 S HN 0.523 nan 8.310 nan 0.000 0.521 395 N N 2.875 121.520 118.700 -0.091 0.000 2.149 395 N HA -0.038 4.702 4.740 0.000 0.000 0.188 395 N C -1.378 174.025 175.510 -0.178 0.000 1.019 395 N CA 1.342 54.341 53.050 -0.085 0.000 0.857 395 N CB -0.793 37.736 38.487 0.069 0.000 0.997 395 N HN 0.450 nan 8.380 nan 0.000 0.426 396 P HA -0.042 nan 4.420 nan 0.000 0.242 396 P C 0.855 177.787 177.300 -0.613 0.000 1.197 396 P CA 1.093 63.473 63.100 -1.199 0.000 0.765 396 P CB 0.027 31.298 31.700 -0.716 0.000 0.936 397 T N -5.276 109.064 114.554 -0.357 0.000 3.040 397 T HA 0.165 4.515 4.350 0.000 0.000 0.250 397 T C 0.870 175.595 174.700 0.041 0.000 1.058 397 T CA -0.120 61.840 62.100 -0.232 0.000 0.988 397 T CB -0.148 68.442 68.868 -0.463 0.000 0.993 397 T HN -0.146 nan 8.240 nan 0.000 0.519 398 K N 2.722 123.111 120.400 -0.019 0.000 2.127 398 K HA 0.420 4.740 4.320 0.000 0.000 0.240 398 K C 0.751 177.396 176.600 0.076 0.000 1.024 398 K CA -0.195 56.093 56.287 0.001 0.000 0.918 398 K CB 0.924 33.397 32.500 -0.045 0.000 1.108 398 K HN 0.480 nan 8.250 nan 0.000 0.485 399 S N 0.143 115.888 115.700 0.075 0.000 2.559 399 S HA -0.088 4.383 4.470 0.000 0.000 0.282 399 S C 1.355 176.001 174.600 0.077 0.000 1.336 399 S CA -0.404 57.834 58.200 0.063 0.000 1.037 399 S CB 0.256 63.479 63.200 0.039 0.000 0.853 399 S HN 0.558 nan 8.310 nan 0.000 0.523 400 L N 1.921 123.151 121.223 0.012 0.000 2.012 400 L HA -0.132 4.208 4.340 0.000 0.000 0.210 400 L C 2.716 179.517 176.870 -0.115 0.000 1.073 400 L CA 2.544 57.350 54.840 -0.057 0.000 0.748 400 L CB -1.263 40.637 42.059 -0.266 0.000 0.891 400 L HN 1.017 nan 8.230 nan 0.000 0.431 401 E N -0.753 119.366 120.200 -0.135 0.000 2.160 401 E HA -0.259 4.091 4.350 0.000 0.000 0.195 401 E C 2.101 178.630 176.600 -0.117 0.000 0.991 401 E CA 1.837 58.142 56.400 -0.159 0.000 0.810 401 E CB -0.665 28.950 29.700 -0.142 0.000 0.742 401 E HN 0.606 nan 8.360 nan 0.000 0.466 402 L N -0.342 120.886 121.223 0.008 0.000 2.068 402 L HA -0.111 4.229 4.340 0.000 0.000 0.204 402 L C 2.689 179.708 176.870 0.248 0.000 1.076 402 L CA 1.082 55.985 54.840 0.106 0.000 0.753 402 L CB -0.591 41.613 42.059 0.242 0.000 0.910 402 L HN 0.178 nan 8.230 nan 0.000 0.439 403 Y N 1.582 121.995 120.300 0.189 0.000 2.193 403 Y HA -0.279 4.271 4.550 0.000 0.000 0.285 403 Y C 2.604 178.648 175.900 0.240 0.000 1.166 403 Y CA 1.523 59.796 58.100 0.289 0.000 1.181 403 Y CB -0.383 38.203 38.460 0.211 0.000 0.976 403 Y HN 0.051 nan 8.280 nan 0.000 0.520 404 R N -0.394 120.085 120.500 -0.036 0.000 2.115 404 R HA -0.120 4.220 4.340 0.000 0.000 0.226 404 R C 2.316 178.547 176.300 -0.114 0.000 1.100 404 R CA 1.402 57.417 56.100 -0.141 0.000 0.980 404 R CB -0.280 29.874 30.300 -0.244 0.000 0.875 404 R HN 0.478 nan 8.270 nan 0.000 0.445 405 Q N -0.634 119.049 119.800 -0.195 0.000 2.119 405 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 405 Q C 1.641 177.555 176.000 -0.145 0.000 0.972 405 Q CA 1.430 57.020 55.803 -0.356 0.000 0.847 405 Q CB -0.041 28.177 28.738 -0.867 0.000 0.903 405 Q HN 0.452 nan 8.270 nan 0.000 0.433 406 W N 0.328 121.717 121.300 0.149 0.000 2.379 406 W HA -0.148 4.512 4.660 0.000 0.000 0.307 406 W C 2.500 179.069 176.519 0.083 0.000 1.200 406 W CA 1.011 58.509 57.345 0.256 0.000 1.297 406 W CB -0.431 29.255 29.460 0.376 0.000 1.140 406 W HN 0.057 nan 8.180 nan 0.000 0.507 407 T N 0.459 115.130 114.554 0.195 0.000 2.665 407 T HA -0.243 4.107 4.350 0.000 0.000 0.268 407 T C 1.027 175.660 174.700 -0.112 0.000 1.035 407 T CA 2.015 64.082 62.100 -0.055 0.000 1.151 407 T CB -0.609 68.155 68.868 -0.174 0.000 0.862 407 T HN 0.062 nan 8.240 nan 0.000 0.438 408 D N 0.569 120.926 120.400 -0.070 0.000 2.144 408 D HA -0.036 4.604 4.640 0.000 0.000 0.199 408 D C 2.368 178.596 176.300 -0.119 0.000 0.984 408 D CA 0.888 54.827 54.000 -0.101 0.000 0.834 408 D CB -0.247 40.502 40.800 -0.086 0.000 0.955 408 D HN 0.354 nan 8.370 nan 0.000 0.465 409 R N 0.005 120.479 120.500 -0.043 0.000 2.075 409 R HA 0.028 4.368 4.340 0.000 0.000 0.232 409 R C 2.449 178.679 176.300 -0.116 0.000 1.126 409 R CA 0.504 56.607 56.100 0.004 0.000 0.963 409 R CB -0.274 30.136 30.300 0.184 0.000 0.858 409 R HN 0.175 nan 8.270 nan 0.000 0.435 410 I N 0.280 120.681 120.570 -0.281 0.000 2.353 410 I HA -0.229 3.942 4.170 0.000 0.000 0.248 410 I C 1.774 177.342 176.117 -0.915 0.000 1.119 410 I CA 1.097 61.910 61.300 -0.812 0.000 1.417 410 I CB 0.153 37.384 38.000 -1.282 0.000 1.078 410 I HN 0.116 nan 8.210 nan 0.000 0.421 411 M N -0.006 119.179 119.600 -0.691 0.000 2.175 411 M HA -0.202 4.278 4.480 0.000 0.000 0.264 411 M C 2.144 178.001 176.300 -0.738 0.000 1.063 411 M CA 1.504 56.321 55.300 -0.804 0.000 1.119 411 M CB -1.425 30.753 32.600 -0.704 0.000 1.377 411 M HN 0.339 nan 8.290 nan 0.000 0.415 412 E N 0.284 120.245 120.200 -0.399 0.000 2.051 412 E HA -0.236 4.114 4.350 0.000 0.000 0.192 412 E C 1.994 178.530 176.600 -0.107 0.000 0.991 412 E CA 1.507 57.801 56.400 -0.177 0.000 0.799 412 E CB 0.027 29.674 29.700 -0.088 0.000 0.748 412 E HN 0.564 nan 8.360 nan 0.000 0.449 413 E N -0.709 119.395 120.200 -0.159 0.000 2.051 413 E HA -0.183 4.167 4.350 0.000 0.000 0.192 413 E C 1.856 178.494 176.600 0.064 0.000 0.991 413 E CA 1.080 57.445 56.400 -0.058 0.000 0.799 413 E CB -0.092 29.548 29.700 -0.099 0.000 0.748 413 E HN 0.257 nan 8.360 nan 0.000 0.449 414 F N -0.028 119.828 119.950 -0.156 0.000 2.161 414 F HA -0.172 4.355 4.527 0.000 0.000 0.300 414 F C 2.109 177.950 175.800 0.068 0.000 1.089 414 F CA 0.804 58.742 58.000 -0.103 0.000 1.282 414 F CB -0.792 38.091 39.000 -0.195 0.000 1.010 414 F HN 0.127 nan 8.300 nan 0.000 0.485 415 F N 0.207 120.228 119.950 0.119 0.000 2.206 415 F HA -0.106 4.422 4.527 0.000 0.000 0.298 415 F C 2.355 178.156 175.800 0.001 0.000 1.090 415 F CA 0.681 58.699 58.000 0.030 0.000 1.323 415 F CB -1.333 37.661 39.000 -0.011 0.000 1.028 415 F HN 0.017 nan 8.300 nan 0.000 0.492 416 Q N 0.118 120.029 119.800 0.185 0.000 2.224 416 Q HA -0.208 4.132 4.340 0.000 0.000 0.203 416 Q C 2.174 178.189 176.000 0.025 0.000 0.970 416 Q CA 0.966 56.819 55.803 0.083 0.000 0.865 416 Q CB -0.533 28.237 28.738 0.054 0.000 0.922 416 Q HN 0.564 nan 8.270 nan 0.000 0.445 417 Q N -0.390 119.421 119.800 0.018 0.000 2.123 417 Q HA -0.067 4.274 4.340 0.000 0.000 0.199 417 Q C 1.872 177.843 176.000 -0.047 0.000 0.966 417 Q CA 1.202 56.931 55.803 -0.123 0.000 0.845 417 Q CB -0.099 28.556 28.738 -0.138 0.000 0.907 417 Q HN 0.415 nan 8.270 nan 0.000 0.439 418 G N 0.347 109.180 108.800 0.055 0.000 2.443 418 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 418 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 418 G C 0.826 175.763 174.900 0.061 0.000 1.131 418 G CA 0.912 46.052 45.100 0.068 0.000 0.775 418 G HN 0.334 nan 8.290 nan 0.000 0.547 419 D N 0.726 121.157 120.400 0.051 0.000 2.103 419 D HA -0.016 4.624 4.640 0.000 0.000 0.199 419 D C 2.497 178.837 176.300 0.066 0.000 0.978 419 D CA 0.656 54.688 54.000 0.053 0.000 0.829 419 D CB -0.111 40.715 40.800 0.043 0.000 0.981 419 D HN 0.159 nan 8.370 nan 0.000 0.464 420 K N 0.815 121.246 120.400 0.052 0.000 2.063 420 K HA -0.155 4.166 4.320 0.000 0.000 0.208 420 K C 2.047 178.762 176.600 0.191 0.000 1.048 420 K CA 0.918 57.263 56.287 0.097 0.000 0.928 420 K CB -0.172 32.337 32.500 0.017 0.000 0.713 420 K HN 0.312 nan 8.250 nan 0.000 0.442 421 E N 0.390 120.712 120.200 0.203 0.000 2.072 421 E HA -0.158 4.192 4.350 0.000 0.000 0.191 421 E C 2.210 178.890 176.600 0.134 0.000 0.985 421 E CA 0.768 57.309 56.400 0.236 0.000 0.801 421 E CB -0.009 29.818 29.700 0.211 0.000 0.750 421 E HN 0.187 nan 8.360 nan 0.000 0.452 422 R N 0.912 121.473 120.500 0.102 0.000 2.115 422 R HA -0.153 4.187 4.340 0.000 0.000 0.230 422 R C 1.836 178.175 176.300 0.064 0.000 1.111 422 R CA 1.285 57.429 56.100 0.074 0.000 0.976 422 R CB 0.116 30.460 30.300 0.074 0.000 0.870 422 R HN 0.150 nan 8.270 nan 0.000 0.445 423 E N -0.177 120.068 120.200 0.074 0.000 2.047 423 E HA -0.136 4.214 4.350 0.000 0.000 0.191 423 E C 1.920 178.554 176.600 0.058 0.000 0.987 423 E CA 1.025 57.462 56.400 0.062 0.000 0.799 423 E CB 0.092 29.832 29.700 0.068 0.000 0.752 423 E HN 0.232 nan 8.360 nan 0.000 0.449 424 R N -0.544 120.001 120.500 0.076 0.000 2.328 424 R HA -0.016 4.324 4.340 0.000 0.000 0.207 424 R C 1.138 177.460 176.300 0.037 0.000 1.056 424 R CA 0.567 56.702 56.100 0.057 0.000 1.016 424 R CB 0.062 30.404 30.300 0.070 0.000 0.872 424 R HN 0.315 nan 8.270 nan 0.000 0.471 425 G N 0.827 109.651 108.800 0.041 0.000 2.155 425 G HA2 -0.331 3.630 3.960 0.000 0.000 0.257 425 G HA3 -0.331 3.630 3.960 0.000 0.000 0.257 425 G C 0.263 175.178 174.900 0.025 0.000 0.983 425 G CA 0.380 45.497 45.100 0.027 0.000 0.676 425 G HN 0.192 nan 8.290 nan 0.000 0.528 426 M N 0.203 119.824 119.600 0.036 0.000 2.113 426 M HA 0.306 4.786 4.480 0.000 0.000 0.288 426 M C 0.847 177.169 176.300 0.036 0.000 1.225 426 M CA 0.093 55.410 55.300 0.029 0.000 1.148 426 M CB 0.208 32.832 32.600 0.040 0.000 1.388 426 M HN 0.045 nan 8.290 nan 0.000 0.469 427 E N 1.836 122.053 120.200 0.028 0.000 2.344 427 E HA 0.141 4.491 4.350 0.000 0.000 0.270 427 E C -0.735 175.892 176.600 0.046 0.000 1.021 427 E CA -0.168 56.249 56.400 0.028 0.000 0.887 427 E CB 0.569 30.279 29.700 0.017 0.000 0.997 427 E HN 0.318 nan 8.360 nan 0.000 0.429 428 I N 1.905 122.501 120.570 0.043 0.000 2.441 428 I HA 0.042 4.212 4.170 0.000 0.000 0.287 428 I C 0.579 176.718 176.117 0.038 0.000 1.049 428 I CA -0.288 61.043 61.300 0.052 0.000 1.381 428 I CB 0.217 38.247 38.000 0.050 0.000 1.409 428 I HN 0.152 nan 8.210 nan 0.000 0.523 429 S N 8.537 124.259 115.700 0.037 0.000 2.505 429 S HA 0.189 4.659 4.470 0.000 0.000 0.276 429 S C -1.353 173.253 174.600 0.009 0.000 1.274 429 S CA -0.853 57.353 58.200 0.011 0.000 1.053 429 S CB 0.784 63.978 63.200 -0.010 0.000 0.919 429 S HN 0.493 nan 8.310 nan 0.000 0.490 430 P HA -0.137 nan 4.420 nan 0.000 0.216 430 P C 1.244 178.566 177.300 0.037 0.000 1.153 430 P CA 1.332 64.443 63.100 0.018 0.000 0.858 430 P CB 0.032 31.739 31.700 0.011 0.000 0.789 431 M N -1.900 117.709 119.600 0.016 0.000 2.492 431 M HA -0.042 4.438 4.480 0.000 0.000 0.262 431 M C 1.499 177.880 176.300 0.135 0.000 1.090 431 M CA 0.958 56.287 55.300 0.048 0.000 1.110 431 M CB -1.194 31.379 32.600 -0.045 0.000 1.407 431 M HN 0.010 nan 8.290 nan 0.000 0.470 432 C N 0.312 119.657 119.300 0.075 0.000 2.697 432 C HA 0.086 4.546 4.460 0.000 0.000 0.267 432 C C 0.967 176.090 174.990 0.221 0.000 1.278 432 C CA -0.639 58.493 59.018 0.190 0.000 1.708 432 C CB -1.006 26.757 27.740 0.037 0.000 1.860 432 C HN 0.346 nan 8.230 nan 0.000 0.589 433 D N 1.637 122.091 120.400 0.090 0.000 2.374 433 D HA 0.049 4.689 4.640 0.000 0.000 0.240 433 D C 1.409 177.481 176.300 -0.381 0.000 1.229 433 D CA 0.046 54.007 54.000 -0.066 0.000 0.895 433 D CB 0.600 41.397 40.800 -0.005 0.000 1.046 433 D HN 0.506 nan 8.370 nan 0.000 0.498 434 K N 3.430 123.362 120.400 -0.781 0.000 2.280 434 K HA -0.148 4.172 4.320 0.000 0.000 0.202 434 K C 0.632 176.771 176.600 -0.768 0.000 1.047 434 K CA 1.003 56.479 56.287 -1.351 0.000 0.942 434 K CB -0.052 31.707 32.500 -1.235 0.000 0.739 434 K HN 0.464 nan 8.250 nan 0.000 0.457 435 H N 0.030 118.928 119.070 -0.287 0.000 2.548 435 H HA 0.115 4.672 4.556 0.000 0.000 0.265 435 H C 0.667 175.930 175.328 -0.108 0.000 0.969 435 H CA 0.999 56.952 56.048 -0.159 0.000 1.155 435 H CB 0.919 30.617 29.762 -0.105 0.000 1.394 435 H HN 0.318 nan 8.280 nan 0.000 0.570 436 T N -0.888 113.655 114.554 -0.019 0.000 3.105 436 T HA 0.268 4.618 4.350 0.000 0.000 0.257 436 T C 0.953 175.660 174.700 0.011 0.000 0.949 436 T CA 0.207 62.312 62.100 0.008 0.000 0.959 436 T CB 0.439 69.320 68.868 0.023 0.000 1.205 436 T HN 0.280 nan 8.240 nan 0.000 0.496 437 A N 1.763 124.588 122.820 0.009 0.000 2.407 437 A HA 0.644 4.965 4.320 0.000 0.000 0.248 437 A C 0.380 178.040 177.584 0.126 0.000 1.082 437 A CA -0.191 51.901 52.037 0.091 0.000 0.785 437 A CB 0.300 19.415 19.000 0.192 0.000 1.020 437 A HN 0.248 nan 8.150 nan 0.000 0.489 438 S N 1.576 117.353 115.700 0.127 0.000 2.457 438 S HA 0.324 4.795 4.470 0.000 0.000 0.289 438 S C 0.942 175.630 174.600 0.147 0.000 1.163 438 S CA -0.658 57.616 58.200 0.124 0.000 1.078 438 S CB 0.879 64.134 63.200 0.091 0.000 0.987 438 S HN 0.621 nan 8.310 nan 0.000 0.482 439 V N 5.119 125.129 119.914 0.160 0.000 2.515 439 V HA -0.059 4.061 4.120 0.000 0.000 0.250 439 V C 2.038 178.172 176.094 0.065 0.000 1.058 439 V CA 1.812 64.174 62.300 0.104 0.000 1.064 439 V CB -0.754 31.134 31.823 0.109 0.000 0.675 439 V HN 0.775 nan 8.190 nan 0.000 0.461 440 E N 0.191 120.469 120.200 0.129 0.000 2.072 440 E HA -0.112 4.239 4.350 0.000 0.000 0.190 440 E C 2.231 178.903 176.600 0.120 0.000 0.982 440 E CA 0.913 57.425 56.400 0.185 0.000 0.803 440 E CB -0.218 29.586 29.700 0.174 0.000 0.755 440 E HN 0.523 nan 8.360 nan 0.000 0.453 441 K N 0.257 120.718 120.400 0.102 0.000 2.103 441 K HA 0.024 4.344 4.320 0.000 0.000 0.204 441 K C 2.241 178.905 176.600 0.107 0.000 1.052 441 K CA 1.141 57.490 56.287 0.104 0.000 0.945 441 K CB -0.065 32.491 32.500 0.093 0.000 0.722 441 K HN -0.043 nan 8.250 nan 0.000 0.443 442 S N 1.382 117.133 115.700 0.085 0.000 2.383 442 S HA -0.158 4.312 4.470 0.000 0.000 0.229 442 S C 1.881 176.543 174.600 0.103 0.000 1.030 442 S CA 1.223 59.474 58.200 0.086 0.000 1.002 442 S CB -0.129 63.102 63.200 0.053 0.000 0.829 442 S HN 0.282 nan 8.310 nan 0.000 0.467 443 Q N 0.426 120.230 119.800 0.007 0.000 2.137 443 Q HA 0.109 4.449 4.340 0.000 0.000 0.198 443 Q C 2.475 178.581 176.000 0.177 0.000 0.960 443 Q CA 0.698 56.513 55.803 0.019 0.000 0.847 443 Q CB -0.761 27.661 28.738 -0.528 0.000 0.915 443 Q HN 0.440 nan 8.270 nan 0.000 0.448 444 V N 0.709 120.718 119.914 0.158 0.000 2.295 444 V HA -0.185 3.935 4.120 0.000 0.000 0.246 444 V C 2.317 178.536 176.094 0.207 0.000 1.049 444 V CA 2.067 64.479 62.300 0.186 0.000 1.024 444 V CB -1.205 30.718 31.823 0.165 0.000 0.648 444 V HN 0.431 nan 8.190 nan 0.000 0.447 445 G N -0.970 107.982 108.800 0.253 0.000 2.418 445 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 445 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 445 G C 1.555 176.698 174.900 0.406 0.000 1.158 445 G CA 0.952 46.272 45.100 0.367 0.000 0.771 445 G HN 0.452 nan 8.290 nan 0.000 0.545 446 F N 1.400 121.454 119.950 0.174 0.000 2.134 446 F HA 0.040 4.568 4.527 0.000 0.000 0.299 446 F C 2.399 178.291 175.800 0.153 0.000 1.097 446 F CA 0.841 58.931 58.000 0.149 0.000 1.264 446 F CB -0.199 38.870 39.000 0.114 0.000 1.001 446 F HN 0.114 nan 8.300 nan 0.000 0.479 447 I N -0.240 120.377 120.570 0.078 0.000 2.233 447 I HA -0.238 3.932 4.170 0.000 0.000 0.243 447 I C 1.984 178.102 176.117 0.002 0.000 1.093 447 I CA 1.303 62.590 61.300 -0.021 0.000 1.380 447 I CB -0.512 37.536 38.000 0.080 0.000 1.067 447 I HN -0.025 nan 8.210 nan 0.000 0.413 448 D N 0.128 120.525 120.400 -0.005 0.000 2.117 448 D HA -0.173 4.467 4.640 0.000 0.000 0.198 448 D C 1.887 178.002 176.300 -0.309 0.000 0.982 448 D CA 1.731 55.613 54.000 -0.196 0.000 0.828 448 D CB -0.140 40.470 40.800 -0.316 0.000 0.967 448 D HN 0.393 nan 8.370 nan 0.000 0.464 449 Y N -0.749 119.589 120.300 0.063 0.000 2.497 449 Y HA 0.128 4.678 4.550 0.000 0.000 0.265 449 Y C 1.816 177.750 175.900 0.058 0.000 1.111 449 Y CA -0.014 58.130 58.100 0.074 0.000 1.288 449 Y CB 0.661 39.170 38.460 0.082 0.000 1.082 449 Y HN -0.076 nan 8.280 nan 0.000 0.536 450 I N -2.271 118.345 120.570 0.077 0.000 3.534 450 I HA -0.003 4.167 4.170 0.000 0.000 0.251 450 I C 1.936 177.997 176.117 -0.093 0.000 1.136 450 I CA 0.508 61.760 61.300 -0.081 0.000 1.475 450 I CB -0.981 36.866 38.000 -0.254 0.000 1.526 450 I HN -0.140 nan 8.210 nan 0.000 0.454 451 V N 0.994 120.749 119.914 -0.265 0.000 2.379 451 V HA -0.253 3.867 4.120 0.000 0.000 0.245 451 V C 2.575 178.745 176.094 0.128 0.000 1.044 451 V CA 2.179 64.412 62.300 -0.111 0.000 1.036 451 V CB -0.990 30.660 31.823 -0.288 0.000 0.664 451 V HN 0.467 nan 8.190 nan 0.000 0.453 452 H N 0.979 120.059 119.070 0.017 0.000 2.326 452 H HA -0.077 4.480 4.556 0.000 0.000 0.301 452 H C -0.177 175.209 175.328 0.097 0.000 1.081 452 H CA 2.040 58.130 56.048 0.070 0.000 1.334 452 H CB -1.027 28.742 29.762 0.011 0.000 1.385 452 H HN 0.314 nan 8.280 nan 0.000 0.504 453 P HA -0.166 nan 4.420 nan 0.000 0.217 453 P C 1.531 178.861 177.300 0.049 0.000 1.148 453 P CA 1.069 64.238 63.100 0.115 0.000 0.828 453 P CB -0.025 31.766 31.700 0.151 0.000 0.783 454 L N -1.894 119.359 121.223 0.051 0.000 2.023 454 L HA 0.001 4.342 4.340 0.000 0.000 0.205 454 L C 2.040 178.832 176.870 -0.130 0.000 1.073 454 L CA 1.710 56.517 54.840 -0.054 0.000 0.745 454 L CB -1.444 40.556 42.059 -0.098 0.000 0.900 454 L HN -0.066 nan 8.230 nan 0.000 0.435 455 W N 0.309 121.561 121.300 -0.081 0.000 2.467 455 W HA -0.082 4.578 4.660 0.000 0.000 0.275 455 W C 2.612 179.078 176.519 -0.089 0.000 1.239 455 W CA 1.228 58.530 57.345 -0.070 0.000 1.266 455 W CB -0.001 29.376 29.460 -0.138 0.000 1.112 455 W HN 0.298 nan 8.180 nan 0.000 0.576 456 E N -0.352 119.827 120.200 -0.035 0.000 2.072 456 E HA -0.181 4.169 4.350 0.000 0.000 0.191 456 E C 1.803 178.402 176.600 -0.001 0.000 0.985 456 E CA 1.822 58.165 56.400 -0.096 0.000 0.801 456 E CB -0.056 29.541 29.700 -0.171 0.000 0.750 456 E HN 0.104 nan 8.360 nan 0.000 0.452 457 T N 0.776 115.336 114.554 0.009 0.000 2.812 457 T HA -0.154 4.197 4.350 0.000 0.000 0.264 457 T C 1.248 175.956 174.700 0.013 0.000 1.042 457 T CA 0.975 63.078 62.100 0.004 0.000 1.140 457 T CB -0.423 68.445 68.868 0.000 0.000 0.870 457 T HN 0.430 nan 8.240 nan 0.000 0.445 458 W N 2.296 123.509 121.300 -0.144 0.000 2.358 458 W HA -0.139 4.521 4.660 0.000 0.000 0.303 458 W C 2.466 178.946 176.519 -0.064 0.000 1.208 458 W CA 1.294 58.544 57.345 -0.159 0.000 1.274 458 W CB -0.555 28.696 29.460 -0.348 0.000 1.138 458 W HN 0.301 nan 8.180 nan 0.000 0.515 459 A N 0.834 123.717 122.820 0.105 0.000 1.948 459 A HA -0.274 4.046 4.320 0.000 0.000 0.220 459 A C 1.618 179.139 177.584 -0.105 0.000 1.177 459 A CA 2.355 54.400 52.037 0.013 0.000 0.636 459 A CB -1.079 17.962 19.000 0.067 0.000 0.815 459 A HN 0.279 nan 8.150 nan 0.000 0.449 460 D N -0.774 119.568 120.400 -0.096 0.000 2.117 460 D HA -0.096 4.545 4.640 0.000 0.000 0.198 460 D C 1.790 177.986 176.300 -0.174 0.000 0.982 460 D CA 1.052 54.989 54.000 -0.106 0.000 0.828 460 D CB -0.326 40.430 40.800 -0.074 0.000 0.967 460 D HN 0.348 nan 8.370 nan 0.000 0.464 461 L N 0.418 121.482 121.223 -0.265 0.000 2.083 461 L HA -0.085 4.256 4.340 0.000 0.000 0.209 461 L C 1.574 178.214 176.870 -0.382 0.000 1.083 461 L CA 1.211 55.846 54.840 -0.341 0.000 0.752 461 L CB 0.022 41.792 42.059 -0.481 0.000 0.899 461 L HN 0.075 nan 8.230 nan 0.000 0.433 462 V N -1.946 117.696 119.914 -0.454 0.000 3.006 462 V HA 0.301 4.421 4.120 0.000 0.000 0.357 462 V C 0.257 176.224 176.094 -0.212 0.000 1.377 462 V CA -0.379 61.700 62.300 -0.367 0.000 1.198 462 V CB -1.008 30.522 31.823 -0.489 0.000 1.216 462 V HN 0.576 nan 8.190 nan 0.000 0.520 463 Q N 1.513 121.212 119.800 -0.168 0.000 2.386 463 Q HA 0.344 4.684 4.340 0.000 0.000 0.282 463 Q C -1.903 174.045 176.000 -0.087 0.000 1.050 463 Q CA -0.357 55.383 55.803 -0.105 0.000 0.918 463 Q CB 0.053 28.741 28.738 -0.082 0.000 1.266 463 Q HN 0.394 nan 8.270 nan 0.000 0.423 464 P HA 0.168 nan 4.420 nan 0.000 0.262 464 P C -0.705 176.565 177.300 -0.050 0.000 1.651 464 P CA -0.186 62.883 63.100 -0.052 0.000 1.119 464 P CB 0.513 32.190 31.700 -0.038 0.000 1.552 465 D N 1.316 121.679 120.400 -0.061 0.000 2.221 465 D HA -0.114 4.526 4.640 0.000 0.000 0.204 465 D C 1.434 177.706 176.300 -0.045 0.000 0.982 465 D CA 1.351 55.320 54.000 -0.051 0.000 0.857 465 D CB -0.150 40.618 40.800 -0.053 0.000 0.934 465 D HN 0.259 nan 8.370 nan 0.000 0.475 466 A N 0.049 122.854 122.820 -0.027 0.000 2.574 466 A HA 0.123 4.443 4.320 0.000 0.000 0.283 466 A C 1.625 179.190 177.584 -0.033 0.000 1.270 466 A CA -0.219 51.811 52.037 -0.010 0.000 0.945 466 A CB 0.389 19.495 19.000 0.178 0.000 1.127 466 A HN -0.090 nan 8.150 nan 0.000 0.522 467 Q N 0.999 120.776 119.800 -0.037 0.000 2.167 467 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 467 Q C 1.035 177.007 176.000 -0.046 0.000 0.970 467 Q CA 2.198 57.983 55.803 -0.029 0.000 0.855 467 Q CB -0.148 28.578 28.738 -0.021 0.000 0.911 467 Q HN 0.654 nan 8.270 nan 0.000 0.438 468 D N -0.254 120.104 120.400 -0.069 0.000 2.097 468 D HA -0.141 4.499 4.640 0.000 0.000 0.197 468 D C 1.907 178.141 176.300 -0.110 0.000 0.984 468 D CA 1.207 55.165 54.000 -0.070 0.000 0.826 468 D CB -0.164 40.596 40.800 -0.066 0.000 0.973 468 D HN 0.337 nan 8.370 nan 0.000 0.460 469 I N 0.599 121.039 120.570 -0.217 0.000 2.248 469 I HA -0.263 3.907 4.170 0.000 0.000 0.248 469 I C 2.355 178.324 176.117 -0.247 0.000 1.107 469 I CA 0.603 61.702 61.300 -0.336 0.000 1.373 469 I CB -0.014 37.596 38.000 -0.649 0.000 1.055 469 I HN -0.038 nan 8.210 nan 0.000 0.418 470 L N 0.063 121.199 121.223 -0.146 0.000 2.156 470 L HA -0.168 4.172 4.340 0.000 0.000 0.208 470 L C 1.906 178.777 176.870 0.001 0.000 1.095 470 L CA 1.774 56.577 54.840 -0.062 0.000 0.770 470 L CB -0.574 41.480 42.059 -0.009 0.000 0.914 470 L HN 0.184 nan 8.230 nan 0.000 0.439 471 D N -1.445 118.950 120.400 -0.008 0.000 2.123 471 D HA -0.125 4.515 4.640 0.000 0.000 0.200 471 D C 2.003 178.314 176.300 0.018 0.000 0.976 471 D CA 1.699 55.709 54.000 0.017 0.000 0.831 471 D CB -0.116 40.690 40.800 0.010 0.000 0.974 471 D HN 0.284 nan 8.370 nan 0.000 0.469 472 T N 1.727 116.277 114.554 -0.007 0.000 2.708 472 T HA -0.150 4.200 4.350 0.000 0.000 0.266 472 T C 1.988 176.692 174.700 0.006 0.000 1.037 472 T CA 0.580 62.684 62.100 0.007 0.000 1.146 472 T CB -0.408 68.463 68.868 0.006 0.000 0.865 472 T HN 0.023 nan 8.240 nan 0.000 0.435 473 L N 1.467 122.663 121.223 -0.045 0.000 2.013 473 L HA -0.119 4.221 4.340 0.000 0.000 0.212 473 L C 2.472 179.380 176.870 0.063 0.000 1.073 473 L CA 2.012 56.827 54.840 -0.042 0.000 0.753 473 L CB -0.632 41.379 42.059 -0.081 0.000 0.890 473 L HN 0.316 nan 8.230 nan 0.000 0.432 474 E N -1.016 119.236 120.200 0.087 0.000 2.077 474 E HA -0.243 4.107 4.350 0.000 0.000 0.193 474 E C 1.691 178.353 176.600 0.104 0.000 0.989 474 E CA 1.432 57.887 56.400 0.092 0.000 0.800 474 E CB -0.080 29.668 29.700 0.080 0.000 0.746 474 E HN 0.569 nan 8.360 nan 0.000 0.452 475 D N 0.493 120.952 120.400 0.099 0.000 2.117 475 D HA -0.146 4.495 4.640 0.000 0.000 0.197 475 D C 1.693 178.109 176.300 0.194 0.000 0.987 475 D CA 0.834 54.907 54.000 0.123 0.000 0.829 475 D CB -0.410 40.445 40.800 0.091 0.000 0.961 475 D HN 0.187 nan 8.370 nan 0.000 0.460 476 N N 0.651 119.476 118.700 0.208 0.000 2.188 476 N HA -0.123 4.617 4.740 0.000 0.000 0.184 476 N C 1.756 177.566 175.510 0.501 0.000 1.018 476 N CA 0.397 53.661 53.050 0.358 0.000 0.858 476 N CB -0.249 38.462 38.487 0.373 0.000 0.989 476 N HN 0.169 nan 8.380 nan 0.000 0.426 477 R N 1.441 122.154 120.500 0.356 0.000 2.091 477 R HA -0.017 4.323 4.340 0.000 0.000 0.238 477 R C 1.175 177.655 176.300 0.299 0.000 1.136 477 R CA 1.412 57.712 56.100 0.333 0.000 0.959 477 R CB -0.436 29.973 30.300 0.181 0.000 0.856 477 R HN 0.393 nan 8.270 nan 0.000 0.437 478 N N -0.794 118.046 118.700 0.233 0.000 2.270 478 N HA -0.168 4.573 4.740 0.000 0.000 0.181 478 N C 1.433 177.054 175.510 0.185 0.000 1.016 478 N CA 0.995 54.146 53.050 0.169 0.000 0.870 478 N CB -0.242 38.318 38.487 0.121 0.000 0.979 478 N HN 0.277 nan 8.380 nan 0.000 0.431 479 W N 1.074 122.416 121.300 0.069 0.000 2.358 479 W HA -0.163 4.497 4.660 0.000 0.000 0.303 479 W C 1.458 177.950 176.519 -0.045 0.000 1.208 479 W CA 1.259 58.595 57.345 -0.014 0.000 1.274 479 W CB -0.377 29.040 29.460 -0.073 0.000 1.138 479 W HN 0.053 nan 8.180 nan 0.000 0.515 480 Y N 0.354 120.824 120.300 0.283 0.000 2.242 480 Y HA -0.258 4.292 4.550 0.000 0.000 0.291 480 Y C 2.654 178.526 175.900 -0.047 0.000 1.137 480 Y CA 2.189 60.351 58.100 0.103 0.000 1.181 480 Y CB -1.161 37.460 38.460 0.267 0.000 0.989 480 Y HN 0.039 nan 8.280 nan 0.000 0.527 481 Q N 0.463 120.351 119.800 0.146 0.000 2.124 481 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 481 Q C 2.296 178.274 176.000 -0.037 0.000 0.977 481 Q CA 2.219 58.061 55.803 0.065 0.000 0.850 481 Q CB -0.498 28.285 28.738 0.076 0.000 0.901 481 Q HN 0.418 nan 8.270 nan 0.000 0.429 482 S N -1.182 114.444 115.700 -0.123 0.000 2.453 482 S HA -0.055 4.415 4.470 0.000 0.000 0.231 482 S C 1.621 176.057 174.600 -0.273 0.000 1.005 482 S CA 0.830 58.919 58.200 -0.186 0.000 0.949 482 S CB -0.151 62.924 63.200 -0.208 0.000 0.774 482 S HN 0.304 nan 8.310 nan 0.000 0.510 483 M N 1.270 120.631 119.600 -0.399 0.000 2.659 483 M HA 0.405 4.886 4.480 0.000 0.000 0.243 483 M C 0.067 176.267 176.300 -0.167 0.000 1.111 483 M CA -0.030 55.032 55.300 -0.396 0.000 1.070 483 M CB -0.997 31.220 32.600 -0.638 0.000 1.525 483 M HN 0.346 nan 8.290 nan 0.000 0.517 484 I N 1.126 121.640 120.570 -0.094 0.000 2.315 484 I HA 0.201 4.371 4.170 0.000 0.000 0.291 484 I C -1.633 174.462 176.117 -0.037 0.000 1.006 484 I CA -1.802 59.479 61.300 -0.031 0.000 1.265 484 I CB 0.733 38.739 38.000 0.010 0.000 1.387 484 I HN 0.013 nan 8.210 nan 0.000 0.475 485 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 -0.018 0.000 0.726