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 1xlz_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 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 0.000 176.523 176.600 -0.129 0.000 1.382 163 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 163 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 164 D N 0.296 120.565 120.400 -0.219 0.000 2.183 164 D HA -0.041 4.556 4.640 -0.071 0.000 0.203 164 D C 1.497 177.602 176.300 -0.325 0.000 0.969 164 D CA 1.098 54.943 54.000 -0.259 0.000 0.842 164 D CB -0.150 40.461 40.800 -0.316 0.000 0.957 164 D HN 0.257 nan 8.370 nan 0.000 0.484 165 H N 0.086 118.947 119.070 -0.349 0.000 2.423 165 H HA -0.046 4.467 4.556 -0.071 0.000 0.297 165 H C 2.133 177.204 175.328 -0.428 0.000 1.075 165 H CA 0.459 56.185 56.048 -0.536 0.000 1.342 165 H CB -0.161 28.884 29.762 -1.195 0.000 1.395 165 H HN 0.127 nan 8.280 nan 0.000 0.530 166 L N 0.950 122.036 121.223 -0.230 0.000 2.027 166 L HA -0.017 4.280 4.340 -0.071 0.000 0.206 166 L C 2.545 179.426 176.870 0.019 0.000 1.074 166 L CA 1.792 56.628 54.840 -0.006 0.000 0.745 166 L CB -0.903 41.193 42.059 0.062 0.000 0.898 166 L HN 0.143 nan 8.230 nan 0.000 0.433 167 A N -0.469 122.341 122.820 -0.017 0.000 1.933 167 A HA -0.285 3.992 4.320 -0.071 0.000 0.218 167 A C 2.402 179.989 177.584 0.006 0.000 1.175 167 A CA 2.043 54.081 52.037 0.001 0.000 0.628 167 A CB -0.633 18.357 19.000 -0.016 0.000 0.814 167 A HN 0.504 nan 8.150 nan 0.000 0.444 168 K N -0.249 120.143 120.400 -0.014 0.000 2.057 168 K HA -0.204 4.074 4.320 -0.071 0.000 0.207 168 K C 1.983 178.608 176.600 0.042 0.000 1.049 168 K CA 1.853 58.145 56.287 0.009 0.000 0.931 168 K CB -0.158 32.344 32.500 0.004 0.000 0.714 168 K HN 0.354 nan 8.250 nan 0.000 0.440 169 E N 0.643 120.881 120.200 0.063 0.000 2.072 169 E HA -0.087 4.220 4.350 -0.071 0.000 0.191 169 E C 1.705 178.353 176.600 0.079 0.000 0.985 169 E CA 1.235 57.691 56.400 0.092 0.000 0.801 169 E CB -0.170 29.619 29.700 0.148 0.000 0.750 169 E HN 0.402 nan 8.360 nan 0.000 0.452 170 L N 0.565 121.831 121.223 0.072 0.000 2.456 170 L HA -0.055 4.243 4.340 -0.071 0.000 0.224 170 L C 1.961 178.867 176.870 0.061 0.000 1.148 170 L CA 0.727 55.607 54.840 0.067 0.000 0.825 170 L CB -0.305 41.793 42.059 0.065 0.000 0.937 170 L HN 0.181 nan 8.230 nan 0.000 0.450 171 E N 0.115 120.347 120.200 0.054 0.000 2.265 171 E HA -0.196 4.112 4.350 -0.071 0.000 0.196 171 E C 0.494 177.132 176.600 0.064 0.000 0.996 171 E CA 0.855 57.286 56.400 0.051 0.000 0.832 171 E CB 0.064 29.788 29.700 0.041 0.000 0.756 171 E HN 0.448 nan 8.360 nan 0.000 0.491 172 D N 0.016 120.459 120.400 0.072 0.000 2.395 172 D HA 0.009 4.607 4.640 -0.071 0.000 0.226 172 D C 1.236 177.600 176.300 0.107 0.000 1.146 172 D CA -0.089 53.962 54.000 0.086 0.000 0.830 172 D CB 0.269 41.117 40.800 0.080 0.000 0.958 172 D HN 0.049 nan 8.370 nan 0.000 0.501 173 L N 0.876 122.165 121.223 0.110 0.000 2.043 173 L HA -0.170 4.128 4.340 -0.071 0.000 0.212 173 L C 1.097 178.117 176.870 0.251 0.000 1.075 173 L CA 1.690 56.613 54.840 0.139 0.000 0.752 173 L CB -0.262 41.855 42.059 0.098 0.000 0.891 173 L HN -0.033 nan 8.230 nan 0.000 0.432 174 N N -0.610 118.229 118.700 0.231 0.000 2.370 174 N HA 0.037 4.734 4.740 -0.071 0.000 0.198 174 N C -0.320 175.281 175.510 0.151 0.000 1.156 174 N CA 0.295 53.467 53.050 0.204 0.000 0.839 174 N CB 0.076 38.650 38.487 0.145 0.000 0.989 174 N HN 0.290 nan 8.380 nan 0.000 0.468 175 K N -0.889 119.615 120.400 0.172 0.000 2.281 175 K HA 0.179 4.456 4.320 -0.071 0.000 0.242 175 K C 0.675 177.426 176.600 0.252 0.000 0.971 175 K CA -0.703 55.698 56.287 0.189 0.000 0.834 175 K CB 1.447 34.034 32.500 0.145 0.000 1.181 175 K HN 0.036 nan 8.250 nan 0.000 0.435 176 W N 1.481 122.804 121.300 0.038 0.000 2.518 176 W HA -0.041 4.555 4.660 -0.107 0.000 0.273 176 W C 0.998 177.540 176.519 0.039 0.000 1.247 176 W CA 1.371 58.733 57.345 0.029 0.000 1.288 176 W CB 0.389 29.850 29.460 0.002 0.000 1.107 176 W HN 0.811 nan 8.180 nan 0.000 0.586 177 G N 1.186 110.091 108.800 0.175 0.000 2.848 177 G HA2 -0.077 3.841 3.960 -0.071 0.000 0.208 177 G HA3 -0.077 3.841 3.960 -0.071 0.000 0.208 177 G C 0.447 175.378 174.900 0.052 0.000 1.152 177 G CA -0.407 44.746 45.100 0.089 0.000 0.789 177 G HN 0.105 nan 8.290 nan 0.000 0.531 178 L N 0.859 122.109 121.223 0.046 0.000 2.559 178 L HA 0.122 4.419 4.340 -0.071 0.000 0.282 178 L C -0.083 176.804 176.870 0.028 0.000 1.232 178 L CA -0.160 54.706 54.840 0.043 0.000 0.885 178 L CB 0.581 42.666 42.059 0.043 0.000 1.131 178 L HN 0.018 nan 8.230 nan 0.000 0.498 179 N N 4.719 123.450 118.700 0.051 0.000 2.609 179 N HA 0.071 4.769 4.740 -0.071 0.000 0.234 179 N C 0.587 176.125 175.510 0.046 0.000 1.001 179 N CA -0.321 52.773 53.050 0.073 0.000 0.926 179 N CB 0.898 39.435 38.487 0.084 0.000 1.130 179 N HN 0.755 nan 8.380 nan 0.000 0.510 180 I N 3.370 123.926 120.570 -0.023 0.000 2.493 180 I HA -0.061 4.067 4.170 -0.071 0.000 0.254 180 I C 1.132 177.114 176.117 -0.226 0.000 1.160 180 I CA 1.093 62.314 61.300 -0.133 0.000 1.445 180 I CB -0.179 37.718 38.000 -0.172 0.000 1.086 180 I HN 0.422 nan 8.210 nan 0.000 0.433 181 F N 0.503 120.360 119.950 -0.155 0.000 2.134 181 F HA -0.216 4.272 4.527 -0.066 0.000 0.299 181 F C 2.320 177.995 175.800 -0.208 0.000 1.097 181 F CA 1.317 59.182 58.000 -0.225 0.000 1.264 181 F CB -1.028 37.794 39.000 -0.296 0.000 1.001 181 F HN 0.134 nan 8.300 nan 0.000 0.479 182 N N 0.385 119.102 118.700 0.027 0.000 2.120 182 N HA -0.149 4.548 4.740 -0.071 0.000 0.188 182 N C 2.271 177.742 175.510 -0.064 0.000 1.024 182 N CA 1.533 54.545 53.050 -0.063 0.000 0.852 182 N CB -0.925 37.622 38.487 0.100 0.000 1.003 182 N HN 0.327 nan 8.380 nan 0.000 0.424 183 V N 0.255 120.184 119.914 0.025 0.000 2.427 183 V HA -0.051 4.026 4.120 -0.071 0.000 0.248 183 V C 2.102 178.185 176.094 -0.018 0.000 1.051 183 V CA 1.915 64.254 62.300 0.066 0.000 1.048 183 V CB -0.889 30.973 31.823 0.064 0.000 0.666 183 V HN 0.223 nan 8.190 nan 0.000 0.456 184 A N 0.943 123.707 122.820 -0.092 0.000 1.883 184 A HA -0.039 4.239 4.320 -0.071 0.000 0.217 184 A C 2.459 179.950 177.584 -0.155 0.000 1.186 184 A CA 2.140 54.111 52.037 -0.110 0.000 0.624 184 A CB -1.695 17.225 19.000 -0.134 0.000 0.822 184 A HN 0.833 nan 8.150 nan 0.000 0.444 185 G N -2.035 106.597 108.800 -0.280 0.000 2.450 185 G HA2 -0.159 3.759 3.960 -0.071 0.000 0.220 185 G HA3 -0.159 3.759 3.960 -0.071 0.000 0.220 185 G C 1.109 175.745 174.900 -0.440 0.000 1.130 185 G CA 1.173 46.016 45.100 -0.428 0.000 0.760 185 G HN 0.592 nan 8.290 nan 0.000 0.557 186 Y N 0.545 120.799 120.300 -0.076 0.000 2.485 186 Y HA 0.272 4.779 4.550 -0.071 0.000 0.260 186 Y C 1.906 177.750 175.900 -0.093 0.000 1.173 186 Y CA -0.256 57.795 58.100 -0.083 0.000 1.252 186 Y CB 0.273 38.728 38.460 -0.008 0.000 1.123 186 Y HN 0.230 nan 8.280 nan 0.000 0.524 187 S N -2.064 113.643 115.700 0.011 0.000 2.846 187 S HA 0.153 4.580 4.470 -0.071 0.000 0.249 187 S C -0.227 174.443 174.600 0.117 0.000 1.028 187 S CA -0.298 57.945 58.200 0.072 0.000 1.043 187 S CB -0.604 62.639 63.200 0.073 0.000 0.990 187 S HN 0.486 nan 8.310 nan 0.000 0.564 188 H N 2.494 121.572 119.070 0.012 0.000 2.826 188 H HA -0.119 4.394 4.556 -0.072 0.000 0.306 188 H C -0.191 175.124 175.328 -0.021 0.000 1.235 188 H CA 0.695 56.740 56.048 -0.004 0.000 1.150 188 H CB -2.177 27.585 29.762 -0.000 0.000 1.409 188 H HN 0.569 nan 8.280 nan 0.000 0.420 189 N N -0.314 118.397 118.700 0.019 0.000 2.735 189 N HA -0.193 4.505 4.740 -0.071 0.000 0.248 189 N C 0.042 175.551 175.510 -0.002 0.000 1.083 189 N CA 1.170 54.216 53.050 -0.007 0.000 0.703 189 N CB -0.497 37.987 38.487 -0.005 0.000 1.005 189 N HN 0.641 nan 8.380 nan 0.000 0.550 190 R N 0.070 120.576 120.500 0.010 0.000 3.026 190 R HA 0.149 4.447 4.340 -0.071 0.000 0.317 190 R C -1.477 174.811 176.300 -0.020 0.000 1.278 190 R CA -1.178 54.918 56.100 -0.007 0.000 1.407 190 R CB 0.918 31.224 30.300 0.011 0.000 1.368 190 R HN 0.132 nan 8.270 nan 0.000 0.612 191 P HA -0.208 nan 4.420 nan 0.000 0.215 191 P C 1.284 178.547 177.300 -0.061 0.000 1.153 191 P CA 0.862 63.925 63.100 -0.061 0.000 0.853 191 P CB 0.388 32.021 31.700 -0.112 0.000 0.788 192 L N -0.260 120.903 121.223 -0.100 0.000 1.994 192 L HA -0.014 4.283 4.340 -0.071 0.000 0.208 192 L C 1.169 178.010 176.870 -0.048 0.000 1.071 192 L CA 1.797 56.572 54.840 -0.108 0.000 0.745 192 L CB -1.757 40.192 42.059 -0.184 0.000 0.892 192 L HN -0.091 nan 8.230 nan 0.000 0.431 196 M N -0.376 119.328 119.600 0.173 0.000 2.200 196 M HA -0.070 4.367 4.480 -0.071 0.000 0.265 196 M C 2.170 178.723 176.300 0.423 0.000 1.066 196 M CA 1.853 57.324 55.300 0.285 0.000 1.127 196 M CB -1.052 31.656 32.600 0.181 0.000 1.379 196 M HN 0.408 nan 8.290 nan 0.000 0.420 197 Y N 1.208 121.682 120.300 0.291 0.000 2.163 197 Y HA -0.139 4.367 4.550 -0.073 0.000 0.288 197 Y C 2.436 178.415 175.900 0.131 0.000 1.136 197 Y CA 1.876 60.126 58.100 0.250 0.000 1.147 197 Y CB -0.514 38.072 38.460 0.211 0.000 0.987 197 Y HN 0.202 nan 8.280 nan 0.000 0.509 198 A N 0.254 123.142 122.820 0.113 0.000 1.908 198 A HA -0.194 4.084 4.320 -0.071 0.000 0.218 198 A C 2.324 179.865 177.584 -0.073 0.000 1.181 198 A CA 2.080 54.110 52.037 -0.012 0.000 0.627 198 A CB -1.184 17.841 19.000 0.042 0.000 0.818 198 A HN 0.552 nan 8.150 nan 0.000 0.445 199 I N -1.981 118.565 120.570 -0.040 0.000 2.179 199 I HA -0.238 3.889 4.170 -0.071 0.000 0.242 199 I C 2.224 178.322 176.117 -0.032 0.000 1.088 199 I CA 1.304 62.507 61.300 -0.161 0.000 1.357 199 I CB -0.333 37.603 38.000 -0.107 0.000 1.051 199 I HN 0.283 nan 8.210 nan 0.000 0.409 200 F N 0.974 120.824 119.950 -0.166 0.000 2.234 200 F HA -0.193 4.288 4.527 -0.078 0.000 0.299 200 F C 2.663 178.313 175.800 -0.250 0.000 1.087 200 F CA 1.335 59.206 58.000 -0.214 0.000 1.340 200 F CB -0.598 38.147 39.000 -0.425 0.000 1.031 200 F HN 0.103 nan 8.300 nan 0.000 0.500 201 Q N -0.442 119.255 119.800 -0.173 0.000 2.079 201 Q HA -0.228 4.069 4.340 -0.071 0.000 0.200 201 Q C 2.126 178.058 176.000 -0.113 0.000 0.974 201 Q CA 1.567 57.244 55.803 -0.209 0.000 0.840 201 Q CB -0.314 28.231 28.738 -0.322 0.000 0.898 201 Q HN 0.297 nan 8.270 nan 0.000 0.430 202 E N 1.309 121.456 120.200 -0.088 0.000 2.118 202 E HA -0.179 4.129 4.350 -0.071 0.000 0.195 202 E C 1.276 177.873 176.600 -0.005 0.000 0.992 202 E CA 1.380 57.763 56.400 -0.029 0.000 0.804 202 E CB 0.073 29.768 29.700 -0.009 0.000 0.741 202 E HN 0.133 nan 8.360 nan 0.000 0.458 203 R N -0.207 120.274 120.500 -0.031 0.000 2.359 203 R HA 0.097 4.394 4.340 -0.071 0.000 0.231 203 R C -0.079 176.186 176.300 -0.058 0.000 0.913 203 R CA 0.600 56.685 56.100 -0.026 0.000 1.075 203 R CB 0.189 30.462 30.300 -0.044 0.000 1.087 203 R HN 0.126 nan 8.270 nan 0.000 0.515 204 D N -0.085 120.275 120.400 -0.067 0.000 2.911 204 D HA -0.192 4.405 4.640 -0.071 0.000 0.227 204 D C 0.576 176.836 176.300 -0.066 0.000 1.164 204 D CA 0.517 54.477 54.000 -0.066 0.000 0.782 204 D CB -0.845 39.921 40.800 -0.057 0.000 1.094 204 D HN 0.251 nan 8.370 nan 0.000 0.425 205 L N -0.562 120.613 121.223 -0.080 0.000 2.201 205 L HA -0.116 4.182 4.340 -0.071 0.000 0.212 205 L C 2.388 179.337 176.870 0.131 0.000 1.105 205 L CA 0.717 55.555 54.840 -0.003 0.000 0.775 205 L CB -0.255 41.628 42.059 -0.293 0.000 0.913 205 L HN 0.301 nan 8.230 nan 0.000 0.440 206 L N -0.564 120.698 121.223 0.066 0.000 2.056 206 L HA -0.199 4.098 4.340 -0.071 0.000 0.207 206 L C 2.657 179.558 176.870 0.051 0.000 1.078 206 L CA 1.323 56.201 54.840 0.063 0.000 0.749 206 L CB -0.527 41.514 42.059 -0.030 0.000 0.901 206 L HN 0.215 nan 8.230 nan 0.000 0.433 207 K N -0.414 119.987 120.400 0.000 0.000 2.025 207 K HA -0.110 4.167 4.320 -0.071 0.000 0.207 207 K C 2.131 178.697 176.600 -0.057 0.000 1.049 207 K CA 1.780 58.055 56.287 -0.020 0.000 0.933 207 K CB -0.350 32.128 32.500 -0.038 0.000 0.714 207 K HN 0.258 nan 8.250 nan 0.000 0.438 208 T N 0.820 115.300 114.554 -0.123 0.000 2.684 208 T HA -0.114 4.193 4.350 -0.071 0.000 0.267 208 T C 1.167 175.605 174.700 -0.436 0.000 1.036 208 T CA 1.340 63.241 62.100 -0.332 0.000 1.148 208 T CB -0.160 68.411 68.868 -0.494 0.000 0.863 208 T HN 0.078 nan 8.240 nan 0.000 0.436 209 F N 0.897 120.868 119.950 0.034 0.000 2.639 209 F HA 0.416 4.901 4.527 -0.070 0.000 0.300 209 F C 0.797 176.639 175.800 0.069 0.000 1.109 209 F CA -0.714 57.324 58.000 0.063 0.000 1.335 209 F CB -0.407 38.657 39.000 0.108 0.000 1.014 209 F HN -0.102 nan 8.300 nan 0.000 0.537 210 R N 0.886 121.471 120.500 0.141 0.000 3.225 210 R HA -0.203 4.095 4.340 -0.071 0.000 0.245 210 R C -0.684 175.693 176.300 0.129 0.000 0.928 210 R CA 0.335 56.499 56.100 0.106 0.000 0.632 210 R CB -2.323 28.027 30.300 0.082 0.000 1.038 210 R HN 0.324 nan 8.270 nan 0.000 0.461 211 I N 0.968 121.625 120.570 0.145 0.000 2.315 211 I HA 0.084 4.212 4.170 -0.071 0.000 0.291 211 I C 1.169 177.349 176.117 0.104 0.000 1.006 211 I CA -0.417 60.962 61.300 0.131 0.000 1.265 211 I CB 1.600 39.696 38.000 0.160 0.000 1.387 211 I HN 0.214 nan 8.210 nan 0.000 0.475 212 S N 4.030 119.789 115.700 0.099 0.000 2.562 212 S HA 0.116 4.544 4.470 -0.071 0.000 0.281 212 S C 1.077 175.760 174.600 0.139 0.000 1.333 212 S CA -0.476 57.784 58.200 0.099 0.000 1.052 212 S CB 1.380 64.630 63.200 0.084 0.000 0.884 212 S HN 0.638 nan 8.310 nan 0.000 0.506 213 S N 2.590 118.377 115.700 0.145 0.000 2.368 213 S HA -0.101 4.327 4.470 -0.071 0.000 0.225 213 S C 1.324 176.033 174.600 0.183 0.000 1.030 213 S CA 1.382 59.710 58.200 0.213 0.000 0.999 213 S CB -0.611 62.721 63.200 0.221 0.000 0.844 213 S HN 0.849 nan 8.310 nan 0.000 0.459 214 D N 1.399 121.867 120.400 0.113 0.000 2.104 214 D HA -0.081 4.517 4.640 -0.071 0.000 0.194 214 D C 2.109 178.460 176.300 0.085 0.000 0.994 214 D CA 1.438 55.483 54.000 0.076 0.000 0.830 214 D CB -0.929 39.907 40.800 0.061 0.000 0.959 214 D HN 0.301 nan 8.370 nan 0.000 0.452 215 T N 0.393 115.006 114.554 0.100 0.000 2.720 215 T HA -0.161 4.146 4.350 -0.071 0.000 0.268 215 T C 1.715 176.470 174.700 0.093 0.000 1.037 215 T CA 0.762 62.910 62.100 0.080 0.000 1.144 215 T CB -0.458 68.451 68.868 0.068 0.000 0.864 215 T HN 0.127 nan 8.240 nan 0.000 0.444 216 F N 1.507 121.450 119.950 -0.012 0.000 2.146 216 F HA -0.026 4.456 4.527 -0.075 0.000 0.298 216 F C 1.933 177.732 175.800 -0.002 0.000 1.096 216 F CA 0.891 58.871 58.000 -0.033 0.000 1.275 216 F CB -0.226 38.761 39.000 -0.021 0.000 1.008 216 F HN 0.015 nan 8.300 nan 0.000 0.480 217 I N 0.012 120.631 120.570 0.083 0.000 2.252 217 I HA -0.233 3.894 4.170 -0.071 0.000 0.245 217 I C 2.289 178.342 176.117 -0.105 0.000 1.102 217 I CA 1.531 62.796 61.300 -0.059 0.000 1.385 217 I CB -1.809 36.159 38.000 -0.054 0.000 1.064 217 I HN 0.163 nan 8.210 nan 0.000 0.414 218 T N 0.405 114.928 114.554 -0.052 0.000 2.708 218 T HA -0.248 4.059 4.350 -0.071 0.000 0.266 218 T C 1.877 176.510 174.700 -0.113 0.000 1.037 218 T CA 1.590 63.655 62.100 -0.058 0.000 1.146 218 T CB -0.578 68.282 68.868 -0.013 0.000 0.865 218 T HN 0.313 nan 8.240 nan 0.000 0.435 219 Y N 1.297 121.462 120.300 -0.226 0.000 2.114 219 Y HA -0.169 4.335 4.550 -0.075 0.000 0.284 219 Y C 2.338 178.073 175.900 -0.274 0.000 1.143 219 Y CA 1.372 59.315 58.100 -0.261 0.000 1.135 219 Y CB -0.269 38.004 38.460 -0.312 0.000 0.980 219 Y HN 0.013 nan 8.280 nan 0.000 0.499 220 M N -0.372 119.064 119.600 -0.274 0.000 2.159 220 M HA -0.237 4.200 4.480 -0.071 0.000 0.263 220 M C 2.216 178.368 176.300 -0.246 0.000 1.063 220 M CA 1.640 56.746 55.300 -0.324 0.000 1.110 220 M CB -1.041 31.280 32.600 -0.466 0.000 1.374 220 M HN 0.470 nan 8.290 nan 0.000 0.411 221 M N -1.053 118.429 119.600 -0.197 0.000 2.156 221 M HA -0.149 4.289 4.480 -0.071 0.000 0.264 221 M C 1.976 178.210 176.300 -0.109 0.000 1.067 221 M CA 1.482 56.707 55.300 -0.125 0.000 1.131 221 M CB -0.504 32.039 32.600 -0.095 0.000 1.368 221 M HN 0.231 nan 8.290 nan 0.000 0.416 222 T N 1.229 115.691 114.554 -0.153 0.000 2.708 222 T HA -0.155 4.152 4.350 -0.071 0.000 0.266 222 T C 1.678 176.363 174.700 -0.025 0.000 1.037 222 T CA 1.239 63.288 62.100 -0.084 0.000 1.146 222 T CB -0.377 68.396 68.868 -0.159 0.000 0.865 222 T HN 0.255 nan 8.240 nan 0.000 0.435 223 L N 1.323 122.363 121.223 -0.305 0.000 2.012 223 L HA -0.086 4.212 4.340 -0.071 0.000 0.210 223 L C 2.497 179.396 176.870 0.048 0.000 1.073 223 L CA 2.048 56.730 54.840 -0.263 0.000 0.748 223 L CB -0.570 41.218 42.059 -0.452 0.000 0.891 223 L HN 0.268 nan 8.230 nan 0.000 0.431 224 E N -0.808 119.406 120.200 0.023 0.000 2.085 224 E HA -0.307 4.000 4.350 -0.071 0.000 0.194 224 E C 1.767 178.449 176.600 0.137 0.000 0.994 224 E CA 1.573 58.032 56.400 0.098 0.000 0.801 224 E CB -0.189 29.499 29.700 -0.020 0.000 0.743 224 E HN 0.594 nan 8.360 nan 0.000 0.453 225 D N -1.202 119.234 120.400 0.060 0.000 2.310 225 D HA -0.111 4.486 4.640 -0.071 0.000 0.212 225 D C 1.039 177.311 176.300 -0.046 0.000 0.965 225 D CA 0.799 54.798 54.000 -0.002 0.000 0.879 225 D CB 0.039 40.797 40.800 -0.069 0.000 0.921 225 D HN 0.329 nan 8.370 nan 0.000 0.510 226 H N -1.959 117.131 119.070 0.033 0.000 2.548 226 H HA 0.138 4.651 4.556 -0.073 0.000 0.268 226 H C -0.191 175.149 175.328 0.020 0.000 0.975 226 H CA 0.191 56.248 56.048 0.014 0.000 1.195 226 H CB 0.062 29.769 29.762 -0.092 0.000 1.397 226 H HN 0.131 nan 8.280 nan 0.000 0.572 227 Y N 0.757 121.119 120.300 0.103 0.000 2.346 227 Y HA 0.073 4.578 4.550 -0.076 0.000 0.330 227 Y C 0.515 176.524 175.900 0.181 0.000 1.178 227 Y CA -0.097 58.042 58.100 0.065 0.000 1.331 227 Y CB 0.426 38.887 38.460 0.003 0.000 1.253 227 Y HN 0.235 nan 8.280 nan 0.000 0.529 228 H N 0.984 120.164 119.070 0.184 0.000 2.668 228 H HA 0.096 4.612 4.556 -0.066 0.000 0.303 228 H C 0.859 176.250 175.328 0.105 0.000 1.074 228 H CA -0.016 56.101 56.048 0.115 0.000 1.406 228 H CB 1.124 30.954 29.762 0.114 0.000 1.442 228 H HN 0.811 nan 8.280 nan 0.000 0.482 229 S N 1.794 117.600 115.700 0.176 0.000 2.423 229 S HA -0.188 4.239 4.470 -0.071 0.000 0.231 229 S C 1.193 175.849 174.600 0.092 0.000 1.014 229 S CA 1.154 59.416 58.200 0.104 0.000 0.965 229 S CB -0.083 63.150 63.200 0.055 0.000 0.785 229 S HN 0.750 nan 8.310 nan 0.000 0.495 230 D N 1.000 121.461 120.400 0.101 0.000 2.319 230 D HA 0.160 4.757 4.640 -0.071 0.000 0.230 230 D C 0.010 176.379 176.300 0.115 0.000 1.094 230 D CA -0.243 53.807 54.000 0.083 0.000 0.856 230 D CB -0.282 40.550 40.800 0.053 0.000 0.915 230 D HN 0.300 nan 8.370 nan 0.000 0.517 231 V N 0.916 120.924 119.914 0.157 0.000 2.394 231 V HA 0.483 4.560 4.120 -0.071 0.000 0.282 231 V C 1.402 177.571 176.094 0.126 0.000 1.031 231 V CA -0.319 62.081 62.300 0.167 0.000 0.881 231 V CB 1.187 33.146 31.823 0.227 0.000 0.982 231 V HN 0.225 nan 8.190 nan 0.000 0.451 232 A N 4.187 127.076 122.820 0.114 0.000 1.902 232 A HA -0.171 4.106 4.320 -0.071 0.000 0.217 232 A C 1.768 179.417 177.584 0.108 0.000 1.181 232 A CA 1.969 54.063 52.037 0.095 0.000 0.623 232 A CB -0.326 18.723 19.000 0.081 0.000 0.818 232 A HN 0.933 nan 8.150 nan 0.000 0.443 233 Y N -1.236 119.030 120.300 -0.057 0.000 2.472 233 Y HA 0.197 4.681 4.550 -0.110 0.000 0.288 233 Y C 0.991 176.726 175.900 -0.275 0.000 1.154 233 Y CA 0.540 58.533 58.100 -0.178 0.000 1.238 233 Y CB 0.255 38.475 38.460 -0.400 0.000 1.287 233 Y HN 0.373 nan 8.280 nan 0.000 0.524 234 H N 1.910 120.973 119.070 -0.012 0.000 2.983 234 H HA 0.161 4.670 4.556 -0.080 0.000 0.222 234 H C -0.602 174.743 175.328 0.029 0.000 1.828 234 H CA -0.144 55.813 56.048 -0.152 0.000 1.309 234 H CB -0.995 28.423 29.762 -0.573 0.000 1.644 234 H HN 0.416 nan 8.280 nan 0.000 0.561 235 N N -1.606 117.143 118.700 0.082 0.000 2.725 235 N HA 0.073 4.771 4.740 -0.071 0.000 0.312 235 N C 1.207 176.638 175.510 -0.131 0.000 1.295 235 N CA -0.312 52.805 53.050 0.112 0.000 0.914 235 N CB 0.395 38.919 38.487 0.062 0.000 1.177 235 N HN 0.042 nan 8.380 nan 0.000 0.601 236 S N -1.169 114.380 115.700 -0.250 0.000 2.447 236 S HA -0.110 4.317 4.470 -0.071 0.000 0.233 236 S C 1.534 175.897 174.600 -0.395 0.000 1.006 236 S CA 0.368 58.210 58.200 -0.597 0.000 0.957 236 S CB -0.552 62.443 63.200 -0.341 0.000 0.773 236 S HN 0.478 nan 8.310 nan 0.000 0.507 237 L N 1.689 122.778 121.223 -0.223 0.000 2.056 237 L HA 0.012 4.310 4.340 -0.071 0.000 0.207 237 L C 2.459 179.265 176.870 -0.106 0.000 1.078 237 L CA 2.188 56.930 54.840 -0.164 0.000 0.749 237 L CB -0.980 40.983 42.059 -0.161 0.000 0.901 237 L HN 0.526 nan 8.230 nan 0.000 0.433 238 H N -0.602 118.314 119.070 -0.258 0.000 2.353 238 H HA -0.058 4.450 4.556 -0.080 0.000 0.300 238 H C 2.045 177.193 175.328 -0.300 0.000 1.090 238 H CA 1.746 57.531 56.048 -0.438 0.000 1.327 238 H CB -0.133 29.259 29.762 -0.618 0.000 1.383 238 H HN 0.372 nan 8.280 nan 0.000 0.508 239 A N 1.036 123.603 122.820 -0.422 0.000 1.902 239 A HA -0.090 4.187 4.320 -0.071 0.000 0.217 239 A C 2.643 180.044 177.584 -0.305 0.000 1.181 239 A CA 1.862 53.673 52.037 -0.376 0.000 0.623 239 A CB -1.446 17.181 19.000 -0.621 0.000 0.818 239 A HN 0.644 nan 8.150 nan 0.000 0.443 240 A N -0.162 122.480 122.820 -0.296 0.000 1.933 240 A HA -0.205 4.073 4.320 -0.071 0.000 0.218 240 A C 1.833 179.311 177.584 -0.177 0.000 1.175 240 A CA 2.242 54.164 52.037 -0.192 0.000 0.628 240 A CB -0.634 18.266 19.000 -0.166 0.000 0.814 240 A HN 0.582 nan 8.150 nan 0.000 0.444 241 D N -0.678 119.578 120.400 -0.240 0.000 2.149 241 D HA -0.089 4.508 4.640 -0.071 0.000 0.201 241 D C 1.733 177.849 176.300 -0.306 0.000 0.972 241 D CA 1.426 55.274 54.000 -0.253 0.000 0.835 241 D CB -0.056 40.551 40.800 -0.322 0.000 0.966 241 D HN 0.145 nan 8.370 nan 0.000 0.476 242 V N 0.639 120.317 119.914 -0.394 0.000 2.427 242 V HA -0.112 3.966 4.120 -0.071 0.000 0.248 242 V C 2.560 178.540 176.094 -0.190 0.000 1.051 242 V CA 1.572 63.663 62.300 -0.348 0.000 1.048 242 V CB -0.791 30.735 31.823 -0.495 0.000 0.666 242 V HN 0.327 nan 8.190 nan 0.000 0.456 243 A N -0.792 121.948 122.820 -0.133 0.000 1.873 243 A HA -0.259 4.019 4.320 -0.071 0.000 0.215 243 A C 2.264 179.872 177.584 0.040 0.000 1.186 243 A CA 1.855 53.880 52.037 -0.021 0.000 0.616 243 A CB -0.542 18.467 19.000 0.014 0.000 0.823 243 A HN 0.488 nan 8.150 nan 0.000 0.442 244 Q N 0.220 120.025 119.800 0.008 0.000 2.084 244 Q HA -0.136 4.161 4.340 -0.071 0.000 0.202 244 Q C 2.272 178.336 176.000 0.107 0.000 0.978 244 Q CA 1.984 57.832 55.803 0.074 0.000 0.844 244 Q CB -0.241 28.506 28.738 0.015 0.000 0.898 244 Q HN 0.606 nan 8.270 nan 0.000 0.426 245 S N 0.093 115.781 115.700 -0.020 0.000 2.368 245 S HA -0.116 4.312 4.470 -0.071 0.000 0.225 245 S C 1.991 176.700 174.600 0.181 0.000 1.030 245 S CA 1.680 59.886 58.200 0.010 0.000 0.999 245 S CB -0.452 62.639 63.200 -0.182 0.000 0.844 245 S HN 0.453 nan 8.310 nan 0.000 0.459 246 T N 0.773 115.379 114.554 0.087 0.000 2.788 246 T HA -0.154 4.154 4.350 -0.071 0.000 0.268 246 T C 1.730 176.510 174.700 0.132 0.000 1.044 246 T CA 1.770 63.915 62.100 0.074 0.000 1.139 246 T CB -0.444 68.434 68.868 0.017 0.000 0.867 246 T HN 0.654 nan 8.240 nan 0.000 0.454 247 H N 0.838 119.955 119.070 0.080 0.000 2.387 247 H HA -0.006 4.503 4.556 -0.079 0.000 0.299 247 H C 1.912 177.317 175.328 0.128 0.000 1.090 247 H CA 1.370 57.472 56.048 0.090 0.000 1.332 247 H CB -0.497 29.316 29.762 0.085 0.000 1.386 247 H HN 0.158 nan 8.280 nan 0.000 0.516 248 V N 0.536 120.454 119.914 0.007 0.000 2.379 248 V HA -0.177 3.901 4.120 -0.071 0.000 0.245 248 V C 2.681 178.827 176.094 0.087 0.000 1.044 248 V CA 1.575 63.889 62.300 0.024 0.000 1.036 248 V CB -0.542 31.471 31.823 0.316 0.000 0.664 248 V HN 0.402 nan 8.190 nan 0.000 0.453 249 L N -0.657 120.668 121.223 0.171 0.000 2.083 249 L HA -0.163 4.134 4.340 -0.071 0.000 0.209 249 L C 2.359 179.351 176.870 0.203 0.000 1.083 249 L CA 1.368 56.319 54.840 0.184 0.000 0.752 249 L CB -0.495 41.634 42.059 0.118 0.000 0.899 249 L HN 0.295 nan 8.230 nan 0.000 0.433 250 L N -0.974 120.332 121.223 0.138 0.000 2.261 250 L HA -0.184 4.114 4.340 -0.071 0.000 0.216 250 L C 2.150 179.111 176.870 0.152 0.000 1.114 250 L CA 0.807 55.747 54.840 0.167 0.000 0.777 250 L CB -0.246 41.871 42.059 0.097 0.000 0.910 250 L HN 0.167 nan 8.230 nan 0.000 0.440 251 S N -1.675 114.063 115.700 0.064 0.000 2.556 251 S HA 0.036 4.464 4.470 -0.071 0.000 0.216 251 S C 0.754 175.384 174.600 0.051 0.000 0.970 251 S CA -0.142 58.078 58.200 0.033 0.000 0.912 251 S CB -0.009 63.166 63.200 -0.042 0.000 0.790 251 S HN 0.312 nan 8.310 nan 0.000 0.504 252 T N 4.402 119.012 114.554 0.093 0.000 2.891 252 T HA 0.008 4.316 4.350 -0.071 0.000 0.296 252 T C -1.582 173.136 174.700 0.030 0.000 1.025 252 T CA -0.521 61.625 62.100 0.077 0.000 1.149 252 T CB 0.575 69.529 68.868 0.143 0.000 1.007 252 T HN 0.109 nan 8.240 nan 0.000 0.528 253 P HA -0.115 nan 4.420 nan 0.000 0.217 253 P C 1.318 178.593 177.300 -0.041 0.000 1.148 253 P CA 0.919 64.009 63.100 -0.018 0.000 0.828 253 P CB 0.035 31.722 31.700 -0.021 0.000 0.783 254 A N -1.150 121.635 122.820 -0.058 0.000 2.121 254 A HA -0.070 4.207 4.320 -0.071 0.000 0.218 254 A C 1.834 179.349 177.584 -0.115 0.000 1.154 254 A CA 1.088 53.067 52.037 -0.097 0.000 0.679 254 A CB -1.240 17.678 19.000 -0.137 0.000 0.795 254 A HN 0.191 nan 8.150 nan 0.000 0.458 255 L N -0.506 120.668 121.223 -0.082 0.000 2.728 255 L HA 0.134 4.432 4.340 -0.071 0.000 0.238 255 L C 0.033 176.829 176.870 -0.123 0.000 1.143 255 L CA -0.394 54.371 54.840 -0.126 0.000 0.937 255 L CB -0.175 41.886 42.059 0.004 0.000 1.225 255 L HN 0.212 nan 8.230 nan 0.000 0.507 256 D N 1.512 121.867 120.400 -0.074 0.000 2.502 256 D HA 0.155 4.752 4.640 -0.071 0.000 0.249 256 D C 1.209 177.462 176.300 -0.077 0.000 1.188 256 D CA 1.036 55.006 54.000 -0.050 0.000 0.890 256 D CB 0.654 41.431 40.800 -0.038 0.000 1.140 256 D HN 0.316 nan 8.370 nan 0.000 0.505 257 A N 2.472 125.261 122.820 -0.052 0.000 2.899 257 A HA -0.228 4.049 4.320 -0.071 0.000 0.257 257 A C 1.641 179.160 177.584 -0.109 0.000 1.335 257 A CA 1.018 53.025 52.037 -0.050 0.000 0.924 257 A CB -1.921 17.055 19.000 -0.041 0.000 1.105 257 A HN 0.489 nan 8.150 nan 0.000 0.765 258 V N -1.491 118.277 119.914 -0.242 0.000 2.591 258 V HA 0.093 4.171 4.120 -0.071 0.000 0.249 258 V C 1.075 176.934 176.094 -0.392 0.000 1.053 258 V CA 1.723 63.775 62.300 -0.413 0.000 1.068 258 V CB -0.418 30.982 31.823 -0.706 0.000 0.689 258 V HN 0.527 nan 8.190 nan 0.000 0.462 259 F N 0.741 120.703 119.950 0.020 0.000 2.425 259 F HA 0.482 4.969 4.527 -0.065 0.000 0.331 259 F C 1.019 176.844 175.800 0.042 0.000 1.085 259 F CA -1.296 56.724 58.000 0.034 0.000 1.028 259 F CB 0.715 39.740 39.000 0.042 0.000 1.177 259 F HN -0.060 nan 8.300 nan 0.000 0.487 260 T N -2.074 112.641 114.554 0.268 0.000 2.788 260 T HA 0.109 4.417 4.350 -0.071 0.000 0.287 260 T C 0.774 175.590 174.700 0.193 0.000 1.007 260 T CA -0.677 61.531 62.100 0.180 0.000 1.005 260 T CB 0.746 69.710 68.868 0.161 0.000 1.012 260 T HN 0.484 nan 8.240 nan 0.000 0.530 261 D N -0.080 120.427 120.400 0.179 0.000 2.144 261 D HA -0.072 4.525 4.640 -0.071 0.000 0.199 261 D C 1.914 178.437 176.300 0.373 0.000 0.984 261 D CA 0.701 54.846 54.000 0.241 0.000 0.834 261 D CB -0.283 40.604 40.800 0.146 0.000 0.955 261 D HN 0.434 nan 8.370 nan 0.000 0.465 262 L N 1.145 122.584 121.223 0.361 0.000 2.083 262 L HA -0.143 4.154 4.340 -0.071 0.000 0.209 262 L C 1.968 178.841 176.870 0.005 0.000 1.083 262 L CA 1.659 56.573 54.840 0.123 0.000 0.752 262 L CB -0.179 41.936 42.059 0.094 0.000 0.899 262 L HN -0.094 nan 8.230 nan 0.000 0.433 263 E N -0.501 119.740 120.200 0.068 0.000 2.072 263 E HA -0.195 4.112 4.350 -0.071 0.000 0.191 263 E C 2.247 178.808 176.600 -0.065 0.000 0.985 263 E CA 1.543 57.946 56.400 0.005 0.000 0.801 263 E CB -0.148 29.583 29.700 0.051 0.000 0.750 263 E HN 0.528 nan 8.360 nan 0.000 0.452 264 I N 0.677 121.246 120.570 -0.002 0.000 2.179 264 I HA -0.262 3.865 4.170 -0.071 0.000 0.242 264 I C 2.404 178.512 176.117 -0.016 0.000 1.088 264 I CA 0.602 61.896 61.300 -0.010 0.000 1.357 264 I CB -0.153 37.886 38.000 0.064 0.000 1.051 264 I HN 0.172 nan 8.210 nan 0.000 0.409 265 L N 1.205 122.416 121.223 -0.020 0.000 2.042 265 L HA -0.183 4.115 4.340 -0.071 0.000 0.210 265 L C 2.514 179.417 176.870 0.055 0.000 1.076 265 L CA 2.245 57.052 54.840 -0.055 0.000 0.749 265 L CB -0.747 41.164 42.059 -0.247 0.000 0.893 265 L HN 0.185 nan 8.230 nan 0.000 0.432 266 A N -0.552 122.264 122.820 -0.007 0.000 1.930 266 A HA -0.034 4.244 4.320 -0.071 0.000 0.217 266 A C 2.441 180.109 177.584 0.140 0.000 1.175 266 A CA 1.679 53.760 52.037 0.074 0.000 0.627 266 A CB -1.120 17.887 19.000 0.011 0.000 0.815 266 A HN 0.606 nan 8.150 nan 0.000 0.443 267 A N -0.029 122.818 122.820 0.046 0.000 1.873 267 A HA -0.039 4.238 4.320 -0.071 0.000 0.215 267 A C 2.106 179.738 177.584 0.079 0.000 1.186 267 A CA 1.501 53.549 52.037 0.019 0.000 0.616 267 A CB -0.562 18.388 19.000 -0.084 0.000 0.823 267 A HN 0.481 nan 8.150 nan 0.000 0.442 268 I N -1.964 118.685 120.570 0.132 0.000 2.252 268 I HA -0.181 3.947 4.170 -0.071 0.000 0.245 268 I C 2.328 178.615 176.117 0.284 0.000 1.102 268 I CA 1.363 62.783 61.300 0.200 0.000 1.385 268 I CB -0.354 37.785 38.000 0.232 0.000 1.064 268 I HN 0.419 nan 8.210 nan 0.000 0.414 269 F N 2.025 122.119 119.950 0.240 0.000 2.095 269 F HA -0.272 4.218 4.527 -0.062 0.000 0.298 269 F C 2.485 178.376 175.800 0.151 0.000 1.104 269 F CA 1.486 59.628 58.000 0.238 0.000 1.232 269 F CB -0.433 38.734 39.000 0.279 0.000 0.987 269 F HN 0.014 nan 8.300 nan 0.000 0.475 270 A N 0.419 123.318 122.820 0.131 0.000 1.908 270 A HA -0.112 4.166 4.320 -0.071 0.000 0.218 270 A C 2.425 180.011 177.584 0.004 0.000 1.181 270 A CA 2.027 54.086 52.037 0.038 0.000 0.627 270 A CB -1.615 17.454 19.000 0.116 0.000 0.818 270 A HN 0.542 nan 8.150 nan 0.000 0.445 271 A N -0.263 122.560 122.820 0.004 0.000 1.898 271 A HA 0.190 4.467 4.320 -0.071 0.000 0.216 271 A C 2.507 180.134 177.584 0.070 0.000 1.181 271 A CA 2.001 54.017 52.037 -0.036 0.000 0.620 271 A CB -1.006 17.951 19.000 -0.072 0.000 0.819 271 A HN 1.077 nan 8.150 nan 0.000 0.442 272 A N 0.552 123.373 122.820 0.002 0.000 1.908 272 A HA -0.100 4.177 4.320 -0.071 0.000 0.218 272 A C 2.074 179.667 177.584 0.016 0.000 1.181 272 A CA 1.665 53.690 52.037 -0.020 0.000 0.627 272 A CB -0.726 18.247 19.000 -0.044 0.000 0.818 272 A HN 1.084 nan 8.150 nan 0.000 0.445 273 I N -3.156 117.333 120.570 -0.135 0.000 3.728 273 I HA 0.011 4.139 4.170 -0.071 0.000 0.307 273 I C 2.007 178.096 176.117 -0.047 0.000 1.276 273 I CA 0.919 62.133 61.300 -0.143 0.000 1.285 273 I CB -0.544 37.202 38.000 -0.424 0.000 1.038 273 I HN 0.496 nan 8.210 nan 0.000 0.445 274 H N 0.672 119.722 119.070 -0.033 0.000 2.489 274 H HA -0.134 4.421 4.556 -0.003 0.000 0.295 274 H C 0.119 175.396 175.328 -0.084 0.000 1.082 274 H CA 1.583 57.639 56.048 0.013 0.000 1.295 274 H CB -0.279 29.511 29.762 0.047 0.000 1.380 274 H HN 0.411 nan 8.280 nan 0.000 0.548 275 D N 0.988 120.917 120.400 -0.785 0.000 2.599 275 D HA 0.128 4.726 4.640 -0.071 0.000 0.249 275 D C -0.248 175.412 176.300 -1.066 0.000 1.313 275 D CA -0.289 53.040 54.000 -1.118 0.000 0.815 275 D CB 0.770 41.300 40.800 -0.450 0.000 1.077 275 D HN 0.115 nan 8.370 nan 0.000 0.492 276 V N 1.357 120.663 119.914 -1.014 0.000 2.673 276 V HA 0.019 4.096 4.120 -0.071 0.000 0.303 276 V C 0.676 176.458 176.094 -0.521 0.000 1.046 276 V CA 0.655 62.219 62.300 -1.228 0.000 1.126 276 V CB 0.913 32.278 31.823 -0.764 0.000 0.934 276 V HN 0.367 nan 8.190 nan 0.000 0.487 277 D N 3.122 123.227 120.400 -0.491 0.000 2.870 277 D HA -0.220 4.377 4.640 -0.071 0.000 0.228 277 D C 0.088 176.248 176.300 -0.233 0.000 1.147 277 D CA 1.206 55.084 54.000 -0.203 0.000 0.757 277 D CB -1.502 39.386 40.800 0.147 0.000 1.091 277 D HN 0.869 nan 8.370 nan 0.000 0.429 278 H N 0.017 118.856 119.070 -0.385 0.000 2.803 278 H HA 0.187 4.702 4.556 -0.069 0.000 0.330 278 H C -1.577 173.571 175.328 -0.300 0.000 1.057 278 H CA -0.493 55.455 56.048 -0.166 0.000 1.458 278 H CB 1.356 31.032 29.762 -0.144 0.000 1.470 278 H HN 0.120 nan 8.280 nan 0.000 0.560 279 P HA 0.114 nan 4.420 nan 0.000 0.255 279 P C 0.579 178.036 177.300 0.262 0.000 1.248 279 P CA 1.046 64.259 63.100 0.187 0.000 0.807 279 P CB 0.614 32.379 31.700 0.108 0.000 1.150 280 G N -0.134 108.929 108.800 0.439 0.000 2.132 280 G HA2 -0.149 3.769 3.960 -0.071 0.000 0.234 280 G HA3 -0.149 3.769 3.960 -0.071 0.000 0.234 280 G C 0.000 174.993 174.900 0.155 0.000 0.989 280 G CA 0.071 45.355 45.100 0.306 0.000 0.676 280 G HN 0.567 nan 8.290 nan 0.000 0.522 281 V N -2.071 117.902 119.914 0.098 0.000 3.040 281 V HA 0.961 5.038 4.120 -0.071 0.000 0.312 281 V C 0.503 176.601 176.094 0.007 0.000 1.115 281 V CA -0.105 62.137 62.300 -0.096 0.000 0.998 281 V CB 1.596 33.164 31.823 -0.425 0.000 1.042 281 V HN 1.461 nan 8.190 nan 0.000 0.433 282 S N 1.617 117.309 115.700 -0.014 0.000 2.632 282 S HA 0.294 4.722 4.470 -0.071 0.000 0.267 282 S C 0.802 175.431 174.600 0.047 0.000 1.276 282 S CA -0.108 58.101 58.200 0.015 0.000 0.998 282 S CB 0.695 63.871 63.200 -0.040 0.000 0.953 282 S HN 0.819 nan 8.310 nan 0.000 0.547 283 N N 0.917 119.624 118.700 0.012 0.000 2.061 283 N HA -0.170 4.528 4.740 -0.071 0.000 0.193 283 N C 1.706 177.232 175.510 0.028 0.000 1.030 283 N CA 1.693 54.744 53.050 0.002 0.000 0.856 283 N CB -0.772 37.711 38.487 -0.008 0.000 1.023 283 N HN 0.748 nan 8.380 nan 0.000 0.424 284 Q N 0.032 119.853 119.800 0.035 0.000 2.124 284 Q HA -0.024 4.273 4.340 -0.071 0.000 0.202 284 Q C 1.840 177.868 176.000 0.047 0.000 0.977 284 Q CA 1.067 56.888 55.803 0.029 0.000 0.850 284 Q CB -0.582 28.169 28.738 0.021 0.000 0.901 284 Q HN 0.423 nan 8.270 nan 0.000 0.429 285 F N -0.268 119.652 119.950 -0.050 0.000 2.102 285 F HA -0.145 4.340 4.527 -0.070 0.000 0.298 285 F C 1.560 177.338 175.800 -0.037 0.000 1.105 285 F CA 1.252 59.227 58.000 -0.043 0.000 1.239 285 F CB -0.117 38.856 39.000 -0.045 0.000 0.991 285 F HN 0.080 nan 8.300 nan 0.000 0.474 286 L N -0.068 121.230 121.223 0.126 0.000 2.083 286 L HA -0.244 4.053 4.340 -0.071 0.000 0.209 286 L C 2.425 179.251 176.870 -0.072 0.000 1.083 286 L CA 1.403 56.255 54.840 0.020 0.000 0.752 286 L CB -0.703 41.379 42.059 0.039 0.000 0.899 286 L HN 0.208 nan 8.230 nan 0.000 0.433 287 I N -0.136 120.401 120.570 -0.055 0.000 2.202 287 I HA -0.258 3.869 4.170 -0.071 0.000 0.242 287 I C 2.110 178.167 176.117 -0.101 0.000 1.091 287 I CA 1.104 62.368 61.300 -0.060 0.000 1.368 287 I CB -0.384 37.597 38.000 -0.032 0.000 1.058 287 I HN 0.320 nan 8.210 nan 0.000 0.410 288 N N 0.341 118.955 118.700 -0.143 0.000 2.309 288 N HA -0.109 4.589 4.740 -0.071 0.000 0.182 288 N C 1.614 176.988 175.510 -0.228 0.000 1.018 288 N CA 1.772 54.721 53.050 -0.168 0.000 0.876 288 N CB -0.502 37.883 38.487 -0.170 0.000 0.972 288 N HN 0.440 nan 8.380 nan 0.000 0.434 289 T N -1.696 112.657 114.554 -0.335 0.000 3.188 289 T HA 0.124 4.432 4.350 -0.071 0.000 0.250 289 T C 0.183 174.777 174.700 -0.177 0.000 1.077 289 T CA -0.475 61.437 62.100 -0.314 0.000 0.967 289 T CB -0.300 68.266 68.868 -0.504 0.000 1.006 289 T HN 0.042 nan 8.240 nan 0.000 0.552 290 N N 2.238 120.858 118.700 -0.133 0.000 2.716 290 N HA -0.170 4.527 4.740 -0.071 0.000 0.250 290 N C 0.174 175.641 175.510 -0.073 0.000 1.033 290 N CA 1.098 54.096 53.050 -0.086 0.000 0.727 290 N CB -1.760 36.684 38.487 -0.070 0.000 0.950 290 N HN 0.913 nan 8.380 nan 0.000 0.541 291 S N -0.772 114.883 115.700 -0.075 0.000 2.576 291 S HA 0.122 4.549 4.470 -0.071 0.000 0.272 291 S C 1.394 175.966 174.600 -0.046 0.000 1.352 291 S CA -0.435 57.735 58.200 -0.050 0.000 1.021 291 S CB 1.591 64.773 63.200 -0.030 0.000 0.887 291 S HN 0.143 nan 8.310 nan 0.000 0.542 292 E N 0.860 121.034 120.200 -0.044 0.000 2.118 292 E HA -0.114 4.194 4.350 -0.071 0.000 0.195 292 E C 1.900 178.458 176.600 -0.069 0.000 0.992 292 E CA 0.981 57.348 56.400 -0.054 0.000 0.804 292 E CB -0.401 29.271 29.700 -0.047 0.000 0.741 292 E HN 0.677 nan 8.360 nan 0.000 0.458 293 L N 0.335 121.520 121.223 -0.065 0.000 2.042 293 L HA -0.198 4.100 4.340 -0.071 0.000 0.210 293 L C 2.501 179.387 176.870 0.027 0.000 1.076 293 L CA 1.297 56.113 54.840 -0.039 0.000 0.749 293 L CB -0.488 41.520 42.059 -0.085 0.000 0.893 293 L HN 0.093 nan 8.230 nan 0.000 0.432 294 A N -0.323 122.498 122.820 0.002 0.000 1.930 294 A HA -0.139 4.139 4.320 -0.071 0.000 0.217 294 A C 2.192 179.772 177.584 -0.005 0.000 1.175 294 A CA 1.073 53.120 52.037 0.016 0.000 0.627 294 A CB -0.488 18.505 19.000 -0.013 0.000 0.815 294 A HN 0.367 nan 8.150 nan 0.000 0.443 295 L N -1.260 119.939 121.223 -0.040 0.000 2.056 295 L HA -0.183 4.115 4.340 -0.071 0.000 0.207 295 L C 2.808 179.622 176.870 -0.093 0.000 1.078 295 L CA 1.851 56.657 54.840 -0.056 0.000 0.749 295 L CB -0.492 41.532 42.059 -0.058 0.000 0.901 295 L HN 0.632 nan 8.230 nan 0.000 0.433 296 M N -0.730 118.774 119.600 -0.160 0.000 2.086 296 M HA -0.250 4.188 4.480 -0.071 0.000 0.261 296 M C 1.311 177.358 176.300 -0.421 0.000 1.067 296 M CA 1.985 57.084 55.300 -0.336 0.000 1.116 296 M CB -0.090 32.207 32.600 -0.505 0.000 1.348 296 M HN 0.070 nan 8.290 nan 0.000 0.407 297 Y N 1.301 121.588 120.300 -0.022 0.000 2.571 297 Y HA 0.282 4.793 4.550 -0.065 0.000 0.275 297 Y C 0.255 176.143 175.900 -0.020 0.000 1.179 297 Y CA -0.631 57.458 58.100 -0.019 0.000 1.242 297 Y CB -0.699 37.746 38.460 -0.024 0.000 1.126 297 Y HN 0.389 nan 8.280 nan 0.000 0.524 298 N N 1.500 120.241 118.700 0.068 0.000 2.707 298 N HA -0.270 4.427 4.740 -0.071 0.000 0.253 298 N C -0.554 174.984 175.510 0.046 0.000 0.998 298 N CA 1.393 54.468 53.050 0.041 0.000 0.751 298 N CB -0.899 37.608 38.487 0.032 0.000 0.920 298 N HN 0.508 nan 8.380 nan 0.000 0.539 299 D N -2.073 118.357 120.400 0.050 0.000 3.006 299 D HA -0.216 4.382 4.640 -0.071 0.000 0.208 299 D C 0.175 176.492 176.300 0.028 0.000 1.116 299 D CA 1.832 55.850 54.000 0.030 0.000 0.998 299 D CB -0.788 40.019 40.800 0.011 0.000 1.124 299 D HN 0.734 nan 8.370 nan 0.000 0.413 300 E N 0.143 120.368 120.200 0.042 0.000 2.113 300 E HA 0.506 4.813 4.350 -0.071 0.000 0.273 300 E C -0.326 176.264 176.600 -0.017 0.000 0.924 300 E CA -0.427 55.983 56.400 0.018 0.000 0.764 300 E CB 0.867 30.582 29.700 0.025 0.000 1.104 300 E HN 0.027 nan 8.360 nan 0.000 0.406 301 S N 2.686 118.365 115.700 -0.035 0.000 3.447 301 S HA -0.170 4.258 4.470 -0.071 0.000 0.371 301 S C 1.203 175.710 174.600 -0.155 0.000 0.951 301 S CA 0.449 58.605 58.200 -0.074 0.000 1.269 301 S CB -1.446 61.710 63.200 -0.072 0.000 0.919 301 S HN 0.487 nan 8.310 nan 0.000 0.516 302 V N 0.920 120.768 119.914 -0.111 0.000 2.231 302 V HA -0.270 3.808 4.120 -0.071 0.000 0.248 302 V C 2.283 178.214 176.094 -0.272 0.000 1.054 302 V CA 2.523 64.748 62.300 -0.124 0.000 1.015 302 V CB -0.500 31.311 31.823 -0.019 0.000 0.638 302 V HN 0.706 nan 8.190 nan 0.000 0.444 303 L N -0.529 120.527 121.223 -0.278 0.000 2.042 303 L HA -0.226 4.072 4.340 -0.071 0.000 0.210 303 L C 2.634 178.992 176.870 -0.852 0.000 1.076 303 L CA 1.707 56.246 54.840 -0.503 0.000 0.749 303 L CB -0.557 41.265 42.059 -0.395 0.000 0.893 303 L HN 0.366 nan 8.230 nan 0.000 0.432 304 E N -0.274 119.648 120.200 -0.463 0.000 2.106 304 E HA -0.147 4.161 4.350 -0.071 0.000 0.192 304 E C 1.989 178.421 176.600 -0.280 0.000 0.984 304 E CA 0.741 56.983 56.400 -0.263 0.000 0.806 304 E CB -0.167 29.502 29.700 -0.051 0.000 0.750 304 E HN 0.353 nan 8.360 nan 0.000 0.458 305 N N 0.000 118.444 118.700 -0.427 0.000 2.166 305 N HA -0.177 4.520 4.740 -0.071 0.000 0.186 305 N C 1.769 176.979 175.510 -0.501 0.000 1.019 305 N CA 1.144 53.863 53.050 -0.552 0.000 0.856 305 N CB -0.225 37.626 38.487 -1.060 0.000 0.993 305 N HN 0.257 nan 8.380 nan 0.000 0.426 306 H N 0.984 119.671 119.070 -0.638 0.000 2.321 306 H HA -0.082 4.430 4.556 -0.073 0.000 0.300 306 H C 1.809 177.058 175.328 -0.130 0.000 1.087 306 H CA 1.862 57.752 56.048 -0.262 0.000 1.319 306 H CB -0.132 29.506 29.762 -0.206 0.000 1.379 306 H HN 0.294 nan 8.280 nan 0.000 0.501 307 H N -0.108 118.851 119.070 -0.185 0.000 2.352 307 H HA -0.104 4.411 4.556 -0.067 0.000 0.299 307 H C 2.642 177.888 175.328 -0.136 0.000 1.097 307 H CA 1.456 57.379 56.048 -0.209 0.000 1.311 307 H CB -0.602 29.084 29.762 -0.126 0.000 1.377 307 H HN 0.360 nan 8.280 nan 0.000 0.504 308 L N 0.105 121.370 121.223 0.070 0.000 2.056 308 L HA -0.119 4.178 4.340 -0.071 0.000 0.207 308 L C 2.864 179.882 176.870 0.247 0.000 1.078 308 L CA 1.003 55.965 54.840 0.205 0.000 0.749 308 L CB -0.515 41.664 42.059 0.200 0.000 0.901 308 L HN 0.226 nan 8.230 nan 0.000 0.433 309 A N -0.386 122.491 122.820 0.095 0.000 1.902 309 A HA -0.159 4.119 4.320 -0.071 0.000 0.217 309 A C 2.324 179.942 177.584 0.057 0.000 1.181 309 A CA 1.938 54.043 52.037 0.113 0.000 0.623 309 A CB -0.847 18.233 19.000 0.132 0.000 0.818 309 A HN 0.196 nan 8.150 nan 0.000 0.443 310 V N -0.171 119.679 119.914 -0.107 0.000 2.307 310 V HA -0.151 3.927 4.120 -0.071 0.000 0.245 310 V C 2.842 178.873 176.094 -0.106 0.000 1.045 310 V CA 1.960 64.159 62.300 -0.168 0.000 1.024 310 V CB -1.508 30.125 31.823 -0.316 0.000 0.651 310 V HN 0.603 nan 8.190 nan 0.000 0.449 311 G N -0.957 107.803 108.800 -0.066 0.000 2.422 311 G HA2 -0.237 3.681 3.960 -0.071 0.000 0.218 311 G HA3 -0.237 3.681 3.960 -0.071 0.000 0.218 311 G C 1.474 176.412 174.900 0.064 0.000 1.146 311 G CA 0.751 45.829 45.100 -0.037 0.000 0.769 311 G HN 0.457 nan 8.290 nan 0.000 0.547 312 F N 0.519 120.580 119.950 0.185 0.000 2.293 312 F HA 0.203 4.687 4.527 -0.072 0.000 0.297 312 F C 2.533 178.408 175.800 0.126 0.000 1.089 312 F CA 0.868 58.984 58.000 0.193 0.000 1.377 312 F CB 0.090 39.180 39.000 0.151 0.000 1.051 312 F HN -0.062 nan 8.300 nan 0.000 0.511 313 K N 0.950 121.482 120.400 0.221 0.000 2.057 313 K HA -0.106 4.172 4.320 -0.071 0.000 0.207 313 K C 2.021 178.669 176.600 0.081 0.000 1.049 313 K CA 1.322 57.681 56.287 0.120 0.000 0.931 313 K CB -0.788 31.742 32.500 0.049 0.000 0.714 313 K HN 0.281 nan 8.250 nan 0.000 0.440 314 L N 0.536 121.787 121.223 0.048 0.000 2.201 314 L HA -0.115 4.182 4.340 -0.071 0.000 0.212 314 L C 2.181 179.148 176.870 0.161 0.000 1.105 314 L CA 0.565 55.416 54.840 0.018 0.000 0.775 314 L CB -0.272 41.693 42.059 -0.157 0.000 0.913 314 L HN 0.101 nan 8.230 nan 0.000 0.440 315 L N -0.695 120.657 121.223 0.215 0.000 2.465 315 L HA -0.130 4.168 4.340 -0.071 0.000 0.224 315 L C 2.491 179.405 176.870 0.072 0.000 1.145 315 L CA 0.313 55.209 54.840 0.094 0.000 0.834 315 L CB -0.336 41.748 42.059 0.042 0.000 0.944 315 L HN 0.344 nan 8.230 nan 0.000 0.451 316 Q N 0.473 120.329 119.800 0.092 0.000 2.230 316 Q HA -0.052 4.245 4.340 -0.071 0.000 0.202 316 Q C 0.299 176.342 176.000 0.072 0.000 0.963 316 Q CA 0.774 56.627 55.803 0.083 0.000 0.866 316 Q CB -0.044 28.746 28.738 0.086 0.000 0.931 316 Q HN 0.519 nan 8.270 nan 0.000 0.452 317 E N 0.800 121.036 120.200 0.060 0.000 2.289 317 E HA 0.002 4.309 4.350 -0.071 0.000 0.278 317 E C 0.785 177.447 176.600 0.102 0.000 1.032 317 E CA -0.085 56.380 56.400 0.109 0.000 0.854 317 E CB 0.907 30.686 29.700 0.131 0.000 1.046 317 E HN 0.144 nan 8.360 nan 0.000 0.409 318 E N 3.886 124.184 120.200 0.164 0.000 2.097 318 E HA -0.247 4.061 4.350 -0.071 0.000 0.196 318 E C 0.784 177.469 176.600 0.141 0.000 1.000 318 E CA 0.965 57.443 56.400 0.130 0.000 0.804 318 E CB -0.016 29.754 29.700 0.117 0.000 0.740 318 E HN 0.692 nan 8.360 nan 0.000 0.454 322 I N -1.315 119.002 120.570 -0.422 0.000 2.756 322 I HA 0.058 4.185 4.170 -0.071 0.000 0.262 322 I C 0.573 176.480 176.117 -0.351 0.000 1.225 322 I CA 0.698 61.744 61.300 -0.422 0.000 1.472 322 I CB -0.315 37.309 38.000 -0.626 0.000 1.094 322 I HN 0.042 nan 8.210 nan 0.000 0.454 323 F N 0.830 120.697 119.950 -0.137 0.000 2.660 323 F HA 0.329 4.811 4.527 -0.075 0.000 0.302 323 F C 2.035 177.811 175.800 -0.041 0.000 1.103 323 F CA -0.359 57.571 58.000 -0.116 0.000 1.340 323 F CB -0.513 38.371 39.000 -0.193 0.000 1.048 323 F HN 0.058 nan 8.300 nan 0.000 0.551 324 M N 0.563 120.224 119.600 0.102 0.000 2.089 324 M HA -0.286 4.152 4.480 -0.071 0.000 0.257 324 M C 1.363 177.722 176.300 0.098 0.000 1.071 324 M CA 1.949 57.300 55.300 0.085 0.000 1.096 324 M CB -0.149 32.484 32.600 0.057 0.000 1.330 324 M HN 0.007 nan 8.290 nan 0.000 0.403 325 N N 0.713 119.483 118.700 0.116 0.000 2.461 325 N HA 0.160 4.858 4.740 -0.071 0.000 0.188 325 N C 0.030 175.627 175.510 0.145 0.000 1.134 325 N CA 0.279 53.401 53.050 0.119 0.000 0.878 325 N CB -0.113 38.444 38.487 0.117 0.000 0.972 325 N HN 0.383 nan 8.380 nan 0.000 0.456 326 L N 0.568 121.885 121.223 0.158 0.000 2.466 326 L HA 0.140 4.437 4.340 -0.071 0.000 0.257 326 L C 1.116 178.038 176.870 0.087 0.000 1.189 326 L CA 0.086 55.011 54.840 0.141 0.000 0.813 326 L CB 0.194 42.287 42.059 0.057 0.000 1.118 326 L HN -0.087 nan 8.230 nan 0.000 0.471 327 T N 0.888 115.487 114.554 0.074 0.000 2.860 327 T HA 0.049 4.356 4.350 -0.071 0.000 0.299 327 T C 1.250 175.963 174.700 0.020 0.000 1.045 327 T CA -0.560 61.567 62.100 0.045 0.000 1.071 327 T CB 0.822 69.716 68.868 0.044 0.000 0.985 327 T HN 0.476 nan 8.240 nan 0.000 0.537 328 K N 2.248 122.657 120.400 0.015 0.000 2.026 328 K HA -0.097 4.180 4.320 -0.071 0.000 0.208 328 K C 2.080 178.671 176.600 -0.015 0.000 1.048 328 K CA 1.384 57.673 56.287 0.003 0.000 0.929 328 K CB -0.282 32.220 32.500 0.004 0.000 0.713 328 K HN 0.506 nan 8.250 nan 0.000 0.439 329 K N 1.422 121.813 120.400 -0.014 0.000 2.147 329 K HA -0.140 4.138 4.320 -0.071 0.000 0.205 329 K C 2.180 178.756 176.600 -0.040 0.000 1.049 329 K CA 1.158 57.428 56.287 -0.028 0.000 0.936 329 K CB 0.115 32.602 32.500 -0.021 0.000 0.722 329 K HN 0.179 nan 8.250 nan 0.000 0.446 330 Q N -0.217 119.565 119.800 -0.029 0.000 2.079 330 Q HA -0.138 4.160 4.340 -0.071 0.000 0.200 330 Q C 2.187 178.114 176.000 -0.122 0.000 0.974 330 Q CA 1.335 57.108 55.803 -0.051 0.000 0.840 330 Q CB 0.015 28.751 28.738 -0.004 0.000 0.898 330 Q HN 0.235 nan 8.270 nan 0.000 0.430 331 R N 0.385 120.820 120.500 -0.107 0.000 2.081 331 R HA -0.148 4.149 4.340 -0.071 0.000 0.235 331 R C 2.285 178.518 176.300 -0.112 0.000 1.131 331 R CA 1.397 57.417 56.100 -0.134 0.000 0.960 331 R CB 0.017 30.288 30.300 -0.048 0.000 0.856 331 R HN 0.294 nan 8.270 nan 0.000 0.436 332 Q N -0.903 118.847 119.800 -0.083 0.000 2.050 332 Q HA -0.132 4.165 4.340 -0.071 0.000 0.202 332 Q C 1.910 177.852 176.000 -0.097 0.000 0.980 332 Q CA 2.032 57.784 55.803 -0.085 0.000 0.840 332 Q CB 0.100 28.795 28.738 -0.073 0.000 0.898 332 Q HN 0.344 nan 8.270 nan 0.000 0.424 333 T N 1.476 115.969 114.554 -0.101 0.000 2.777 333 T HA -0.137 4.171 4.350 -0.071 0.000 0.266 333 T C 1.800 176.459 174.700 -0.069 0.000 1.040 333 T CA 0.985 63.025 62.100 -0.100 0.000 1.141 333 T CB -0.233 68.583 68.868 -0.087 0.000 0.868 333 T HN 0.229 nan 8.240 nan 0.000 0.444 334 L N 0.871 122.022 121.223 -0.120 0.000 2.017 334 L HA -0.024 4.273 4.340 -0.071 0.000 0.208 334 L C 2.704 179.557 176.870 -0.030 0.000 1.073 334 L CA 1.580 56.331 54.840 -0.148 0.000 0.745 334 L CB -0.256 41.557 42.059 -0.411 0.000 0.894 334 L HN 0.069 nan 8.230 nan 0.000 0.432 335 R N 0.095 120.574 120.500 -0.035 0.000 2.073 335 R HA -0.256 4.042 4.340 -0.071 0.000 0.234 335 R C 2.474 178.757 176.300 -0.028 0.000 1.134 335 R CA 2.104 58.194 56.100 -0.017 0.000 0.952 335 R CB -0.319 29.865 30.300 -0.193 0.000 0.850 335 R HN 0.368 nan 8.270 nan 0.000 0.433 336 K N 0.176 120.553 120.400 -0.037 0.000 2.032 336 K HA -0.173 4.105 4.320 -0.071 0.000 0.209 336 K C 2.118 178.769 176.600 0.086 0.000 1.048 336 K CA 2.010 58.296 56.287 -0.001 0.000 0.927 336 K CB -0.074 32.408 32.500 -0.030 0.000 0.712 336 K HN 0.239 nan 8.250 nan 0.000 0.441 337 M N 0.277 119.948 119.600 0.120 0.000 2.132 337 M HA -0.146 4.291 4.480 -0.071 0.000 0.263 337 M C 2.164 178.549 176.300 0.143 0.000 1.065 337 M CA 1.163 56.558 55.300 0.158 0.000 1.122 337 M CB -0.052 32.636 32.600 0.147 0.000 1.365 337 M HN 0.006 nan 8.290 nan 0.000 0.411 338 V N 0.693 120.723 119.914 0.194 0.000 2.358 338 V HA -0.250 3.828 4.120 -0.071 0.000 0.246 338 V C 2.205 178.454 176.094 0.259 0.000 1.047 338 V CA 1.638 64.111 62.300 0.289 0.000 1.035 338 V CB -0.517 31.621 31.823 0.524 0.000 0.658 338 V HN 0.411 nan 8.190 nan 0.000 0.452 339 I N 0.021 120.714 120.570 0.205 0.000 2.179 339 I HA -0.258 3.869 4.170 -0.071 0.000 0.242 339 I C 2.513 178.688 176.117 0.096 0.000 1.088 339 I CA 1.921 63.298 61.300 0.128 0.000 1.357 339 I CB -0.486 37.529 38.000 0.024 0.000 1.051 339 I HN 0.377 nan 8.210 nan 0.000 0.409 340 D N 0.917 121.369 120.400 0.087 0.000 2.106 340 D HA -0.236 4.361 4.640 -0.071 0.000 0.191 340 D C 2.320 178.656 176.300 0.060 0.000 0.997 340 D CA 1.853 55.894 54.000 0.068 0.000 0.834 340 D CB -0.070 40.778 40.800 0.080 0.000 0.956 340 D HN 0.238 nan 8.370 nan 0.000 0.448 341 M N -0.251 119.393 119.600 0.074 0.000 2.117 341 M HA -0.160 4.278 4.480 -0.071 0.000 0.262 341 M C 2.422 178.769 176.300 0.079 0.000 1.065 341 M CA 0.910 56.247 55.300 0.060 0.000 1.114 341 M CB -0.070 32.564 32.600 0.057 0.000 1.361 341 M HN -0.059 nan 8.290 nan 0.000 0.408 342 V N 0.494 120.479 119.914 0.118 0.000 2.453 342 V HA -0.212 3.866 4.120 -0.071 0.000 0.247 342 V C 2.221 178.386 176.094 0.118 0.000 1.048 342 V CA 1.358 63.749 62.300 0.153 0.000 1.049 342 V CB -0.565 31.370 31.823 0.187 0.000 0.672 342 V HN 0.460 nan 8.190 nan 0.000 0.457 343 L N 0.349 121.616 121.223 0.073 0.000 2.131 343 L HA -0.126 4.172 4.340 -0.071 0.000 0.210 343 L C 2.536 179.417 176.870 0.019 0.000 1.092 343 L CA 1.386 56.246 54.840 0.033 0.000 0.759 343 L CB -0.655 41.413 42.059 0.014 0.000 0.903 343 L HN 0.370 nan 8.230 nan 0.000 0.435 344 A N -0.323 122.505 122.820 0.013 0.000 2.209 344 A HA -0.111 4.167 4.320 -0.071 0.000 0.212 344 A C 2.180 179.717 177.584 -0.079 0.000 1.158 344 A CA 1.473 53.483 52.037 -0.044 0.000 0.742 344 A CB -0.705 18.268 19.000 -0.045 0.000 0.790 344 A HN 0.509 nan 8.150 nan 0.000 0.472 345 T N -2.536 112.042 114.554 0.040 0.000 3.148 345 T HA 0.030 4.337 4.350 -0.071 0.000 0.253 345 T C 0.457 175.238 174.700 0.136 0.000 1.134 345 T CA 0.350 62.527 62.100 0.129 0.000 1.051 345 T CB -0.368 68.676 68.868 0.293 0.000 0.959 345 T HN 0.302 nan 8.240 nan 0.000 0.525 346 D N 1.453 121.895 120.400 0.070 0.000 2.363 346 D HA 0.070 4.667 4.640 -0.071 0.000 0.263 346 D C 1.223 177.561 176.300 0.063 0.000 1.258 346 D CA -0.382 53.661 54.000 0.071 0.000 0.907 346 D CB 0.591 41.409 40.800 0.030 0.000 1.107 346 D HN -0.056 nan 8.370 nan 0.000 0.495 347 M N 2.627 122.302 119.600 0.124 0.000 2.346 347 M HA -0.171 4.266 4.480 -0.071 0.000 0.263 347 M C 1.973 178.356 176.300 0.137 0.000 1.064 347 M CA 0.938 56.334 55.300 0.160 0.000 1.083 347 M CB -1.135 31.573 32.600 0.179 0.000 1.399 347 M HN 0.547 nan 8.290 nan 0.000 0.435 348 S N -0.428 115.326 115.700 0.090 0.000 2.474 348 S HA -0.074 4.354 4.470 -0.071 0.000 0.235 348 S C 1.465 176.107 174.600 0.069 0.000 0.997 348 S CA 0.674 58.920 58.200 0.077 0.000 0.949 348 S CB -0.190 63.040 63.200 0.049 0.000 0.766 348 S HN 0.371 nan 8.310 nan 0.000 0.517 349 K N 0.478 120.906 120.400 0.047 0.000 2.387 349 K HA 0.150 4.428 4.320 -0.071 0.000 0.198 349 K C 1.297 177.899 176.600 0.003 0.000 1.022 349 K CA 0.377 56.670 56.287 0.010 0.000 1.128 349 K CB -0.286 32.195 32.500 -0.033 0.000 0.853 349 K HN 0.693 nan 8.250 nan 0.000 0.523 350 H N 1.652 120.710 119.070 -0.019 0.000 2.293 350 H HA -0.033 4.474 4.556 -0.082 0.000 0.300 350 H C 1.926 177.294 175.328 0.068 0.000 1.082 350 H CA 1.874 57.942 56.048 0.033 0.000 1.308 350 H CB 0.216 30.080 29.762 0.171 0.000 1.375 350 H HN -0.102 nan 8.280 nan 0.000 0.495 351 M N -0.142 119.490 119.600 0.053 0.000 2.108 351 M HA -0.166 4.272 4.480 -0.071 0.000 0.261 351 M C 2.625 178.886 176.300 -0.064 0.000 1.066 351 M CA 1.422 56.718 55.300 -0.006 0.000 1.107 351 M CB -1.167 31.494 32.600 0.101 0.000 1.356 351 M HN 0.327 nan 8.290 nan 0.000 0.406 352 S N 0.501 116.179 115.700 -0.036 0.000 2.382 352 S HA -0.091 4.336 4.470 -0.071 0.000 0.228 352 S C 1.875 176.437 174.600 -0.064 0.000 1.027 352 S CA 0.885 59.063 58.200 -0.036 0.000 0.991 352 S CB -0.142 63.047 63.200 -0.019 0.000 0.823 352 S HN 0.276 nan 8.310 nan 0.000 0.469 353 L N 1.075 122.238 121.223 -0.100 0.000 2.056 353 L HA 0.039 4.337 4.340 -0.071 0.000 0.207 353 L C 2.101 178.911 176.870 -0.099 0.000 1.078 353 L CA 1.272 56.053 54.840 -0.098 0.000 0.749 353 L CB -0.615 41.366 42.059 -0.131 0.000 0.901 353 L HN 0.360 nan 8.230 nan 0.000 0.433 354 L N -0.682 120.434 121.223 -0.179 0.000 2.056 354 L HA -0.058 4.240 4.340 -0.071 0.000 0.207 354 L C 2.478 179.298 176.870 -0.083 0.000 1.078 354 L CA 2.011 56.754 54.840 -0.163 0.000 0.749 354 L CB -0.998 40.889 42.059 -0.288 0.000 0.901 354 L HN 0.193 nan 8.230 nan 0.000 0.433 355 A N -0.662 122.117 122.820 -0.068 0.000 1.908 355 A HA -0.231 4.047 4.320 -0.071 0.000 0.218 355 A C 1.982 179.547 177.584 -0.032 0.000 1.181 355 A CA 2.006 54.021 52.037 -0.036 0.000 0.627 355 A CB -0.894 18.092 19.000 -0.022 0.000 0.818 355 A HN 0.541 nan 8.150 nan 0.000 0.445 356 D N -0.799 119.581 120.400 -0.034 0.000 2.224 356 D HA -0.069 4.529 4.640 -0.071 0.000 0.205 356 D C 1.740 178.025 176.300 -0.026 0.000 0.965 356 D CA 0.756 54.740 54.000 -0.026 0.000 0.852 356 D CB -0.232 40.553 40.800 -0.024 0.000 0.947 356 D HN 0.340 nan 8.370 nan 0.000 0.494 357 L N 1.047 122.254 121.223 -0.027 0.000 2.109 357 L HA -0.060 4.237 4.340 -0.071 0.000 0.207 357 L C 1.802 178.652 176.870 -0.033 0.000 1.086 357 L CA 1.653 56.481 54.840 -0.020 0.000 0.760 357 L CB -0.198 41.859 42.059 -0.003 0.000 0.910 357 L HN -0.170 nan 8.230 nan 0.000 0.437 358 K N -1.381 118.999 120.400 -0.034 0.000 2.147 358 K HA -0.105 4.172 4.320 -0.071 0.000 0.205 358 K C 1.806 178.386 176.600 -0.033 0.000 1.049 358 K CA 1.687 57.953 56.287 -0.034 0.000 0.936 358 K CB -0.216 32.267 32.500 -0.028 0.000 0.722 358 K HN 0.379 nan 8.250 nan 0.000 0.446 359 T N 1.375 115.911 114.554 -0.029 0.000 2.857 359 T HA -0.091 4.217 4.350 -0.071 0.000 0.266 359 T C 1.710 176.391 174.700 -0.033 0.000 1.048 359 T CA 0.945 63.029 62.100 -0.027 0.000 1.139 359 T CB -0.027 68.829 68.868 -0.021 0.000 0.874 359 T HN 0.229 nan 8.240 nan 0.000 0.455 360 M N 0.910 120.488 119.600 -0.038 0.000 2.175 360 M HA -0.052 4.386 4.480 -0.071 0.000 0.264 360 M C 2.038 178.300 176.300 -0.062 0.000 1.063 360 M CA 1.249 56.520 55.300 -0.047 0.000 1.119 360 M CB -0.222 32.350 32.600 -0.047 0.000 1.377 360 M HN 0.029 nan 8.290 nan 0.000 0.415 361 V N 0.837 120.710 119.914 -0.067 0.000 2.295 361 V HA -0.277 3.800 4.120 -0.071 0.000 0.246 361 V C 2.056 178.113 176.094 -0.062 0.000 1.049 361 V CA 2.214 64.467 62.300 -0.079 0.000 1.024 361 V CB -0.813 30.963 31.823 -0.078 0.000 0.648 361 V HN 0.537 nan 8.190 nan 0.000 0.447 362 E N 0.251 120.423 120.200 -0.048 0.000 2.097 362 E HA -0.222 4.085 4.350 -0.071 0.000 0.196 362 E C 1.824 178.401 176.600 -0.038 0.000 1.000 362 E CA 1.921 58.298 56.400 -0.038 0.000 0.804 362 E CB -0.215 29.468 29.700 -0.029 0.000 0.740 362 E HN 0.763 nan 8.360 nan 0.000 0.454 363 T N -0.931 113.599 114.554 -0.040 0.000 3.251 363 T HA 0.133 4.441 4.350 -0.071 0.000 0.259 363 T C 0.195 174.867 174.700 -0.048 0.000 0.998 363 T CA -0.542 61.535 62.100 -0.038 0.000 0.905 363 T CB -0.010 68.839 68.868 -0.032 0.000 1.067 363 T HN -0.044 nan 8.240 nan 0.000 0.569 364 K N 1.820 122.185 120.400 -0.058 0.000 2.448 364 K HA 0.162 4.439 4.320 -0.071 0.000 0.278 364 K C -0.649 175.912 176.600 -0.065 0.000 1.009 364 K CA 0.025 56.269 56.287 -0.072 0.000 0.995 364 K CB 0.448 32.894 32.500 -0.089 0.000 0.917 364 K HN 0.267 nan 8.250 nan 0.000 0.481 365 K N 2.982 123.341 120.400 -0.068 0.000 2.371 365 K HA 0.386 4.663 4.320 -0.071 0.000 0.251 365 K C -0.977 175.581 176.600 -0.071 0.000 0.934 365 K CA -1.025 55.225 56.287 -0.061 0.000 0.798 365 K CB 2.182 34.651 32.500 -0.052 0.000 1.204 365 K HN 0.559 nan 8.250 nan 0.000 0.427 366 V N -1.910 117.964 119.914 -0.065 0.000 3.160 366 V HA 0.595 4.672 4.120 -0.071 0.000 0.310 366 V C 0.044 176.102 176.094 -0.059 0.000 1.181 366 V CA -0.943 61.315 62.300 -0.070 0.000 1.047 366 V CB 1.443 33.222 31.823 -0.073 0.000 1.068 366 V HN 0.918 nan 8.190 nan 0.000 0.441 367 T N -0.630 113.888 114.554 -0.060 0.000 2.754 367 T HA 0.292 4.599 4.350 -0.071 0.000 0.286 367 T C 1.457 176.130 174.700 -0.045 0.000 0.997 367 T CA 0.314 62.384 62.100 -0.050 0.000 0.982 367 T CB 0.885 69.722 68.868 -0.051 0.000 1.027 367 T HN 1.633 nan 8.240 nan 0.000 0.529 368 S N 0.499 116.176 115.700 -0.037 0.000 2.400 368 S HA -0.158 4.270 4.470 -0.071 0.000 0.232 368 S C 1.892 176.471 174.600 -0.035 0.000 1.025 368 S CA 1.064 59.244 58.200 -0.033 0.000 0.993 368 S CB -1.169 62.015 63.200 -0.028 0.000 0.808 368 S HN 1.054 nan 8.310 nan 0.000 0.478 369 S N 0.836 116.514 115.700 -0.037 0.000 2.803 369 S HA 0.450 4.878 4.470 -0.071 0.000 0.228 369 S C 1.207 175.781 174.600 -0.044 0.000 0.953 369 S CA 0.105 58.283 58.200 -0.037 0.000 0.983 369 S CB -1.007 62.173 63.200 -0.034 0.000 0.784 369 S HN 1.502 nan 8.310 nan 0.000 0.498 370 G N 0.213 108.983 108.800 -0.049 0.000 2.295 370 G HA2 -0.199 3.718 3.960 -0.071 0.000 0.287 370 G HA3 -0.199 3.718 3.960 -0.071 0.000 0.287 370 G C -0.192 174.665 174.900 -0.071 0.000 1.055 370 G CA 0.179 45.243 45.100 -0.059 0.000 0.922 370 G HN 0.784 nan 8.290 nan 0.000 0.503 371 V N 0.957 120.826 119.914 -0.076 0.000 2.487 371 V HA 0.511 4.588 4.120 -0.071 0.000 0.298 371 V C 1.011 177.041 176.094 -0.107 0.000 1.028 371 V CA -0.977 61.267 62.300 -0.093 0.000 0.860 371 V CB 1.796 33.568 31.823 -0.085 0.000 0.991 371 V HN 0.401 nan 8.190 nan 0.000 0.427 372 L N 4.386 125.528 121.223 -0.134 0.000 2.506 372 L HA 0.145 4.443 4.340 -0.071 0.000 0.281 372 L C -0.198 176.590 176.870 -0.137 0.000 1.228 372 L CA 0.255 55.010 54.840 -0.142 0.000 0.850 372 L CB 0.403 42.357 42.059 -0.175 0.000 1.110 372 L HN 0.495 nan 8.230 nan 0.000 0.496 373 L N 4.602 125.757 121.223 -0.113 0.000 2.294 373 L HA 0.449 4.747 4.340 -0.071 0.000 0.283 373 L C -0.903 175.910 176.870 -0.094 0.000 1.015 373 L CA 0.058 54.841 54.840 -0.096 0.000 0.831 373 L CB 0.811 42.827 42.059 -0.072 0.000 1.217 373 L HN 0.393 nan 8.230 nan 0.000 0.420 374 L N 5.216 126.378 121.223 -0.101 0.000 2.316 374 L HA 0.387 4.685 4.340 -0.071 0.000 0.280 374 L C 0.202 177.043 176.870 -0.048 0.000 1.006 374 L CA -0.710 54.083 54.840 -0.080 0.000 0.836 374 L CB 1.329 43.326 42.059 -0.103 0.000 1.221 374 L HN 0.584 nan 8.230 nan 0.000 0.418 375 D N 1.356 121.738 120.400 -0.030 0.000 2.087 375 D HA -0.055 4.543 4.640 -0.071 0.000 0.203 375 D C 0.594 176.901 176.300 0.013 0.000 0.976 375 D CA 1.568 55.561 54.000 -0.011 0.000 0.865 375 D CB 0.181 40.976 40.800 -0.008 0.000 1.005 375 D HN 0.379 nan 8.370 nan 0.000 0.449 376 N N -1.027 117.688 118.700 0.025 0.000 2.478 376 N HA 0.069 4.766 4.740 -0.071 0.000 0.275 376 N C 0.638 176.202 175.510 0.089 0.000 1.221 376 N CA -0.491 52.599 53.050 0.066 0.000 0.979 376 N CB 0.388 38.918 38.487 0.072 0.000 1.202 376 N HN 0.009 nan 8.380 nan 0.000 0.564 377 Y N 0.722 121.040 120.300 0.030 0.000 2.193 377 Y HA -0.267 4.242 4.550 -0.069 0.000 0.285 377 Y C 1.771 177.698 175.900 0.045 0.000 1.166 377 Y CA 2.155 60.281 58.100 0.042 0.000 1.181 377 Y CB -0.675 37.804 38.460 0.031 0.000 0.976 377 Y HN 0.501 nan 8.280 nan 0.000 0.520 378 T N 0.455 114.998 114.554 -0.018 0.000 2.665 378 T HA -0.217 4.090 4.350 -0.071 0.000 0.268 378 T C 1.434 176.052 174.700 -0.136 0.000 1.035 378 T CA 1.739 63.784 62.100 -0.092 0.000 1.151 378 T CB -0.363 68.519 68.868 0.024 0.000 0.862 378 T HN 0.504 nan 8.240 nan 0.000 0.438 379 D N 0.704 121.057 120.400 -0.077 0.000 2.123 379 D HA -0.009 4.589 4.640 -0.071 0.000 0.200 379 D C 2.455 178.729 176.300 -0.043 0.000 0.976 379 D CA 0.760 54.728 54.000 -0.053 0.000 0.831 379 D CB -0.146 40.633 40.800 -0.035 0.000 0.974 379 D HN 0.324 nan 8.370 nan 0.000 0.469 380 R N 0.249 120.722 120.500 -0.045 0.000 2.073 380 R HA -0.110 4.188 4.340 -0.071 0.000 0.234 380 R C 2.366 178.675 176.300 0.016 0.000 1.134 380 R CA 0.680 56.832 56.100 0.087 0.000 0.952 380 R CB -0.359 30.028 30.300 0.145 0.000 0.850 380 R HN 0.111 nan 8.270 nan 0.000 0.433 381 I N 1.275 121.683 120.570 -0.270 0.000 2.493 381 I HA -0.243 3.885 4.170 -0.071 0.000 0.254 381 I C 2.362 178.403 176.117 -0.127 0.000 1.160 381 I CA 1.417 62.546 61.300 -0.284 0.000 1.445 381 I CB -0.237 37.412 38.000 -0.586 0.000 1.086 381 I HN 0.173 nan 8.210 nan 0.000 0.433 382 Q N -0.391 119.352 119.800 -0.095 0.000 2.119 382 Q HA -0.146 4.151 4.340 -0.071 0.000 0.201 382 Q C 2.115 178.136 176.000 0.034 0.000 0.972 382 Q CA 1.893 57.678 55.803 -0.030 0.000 0.847 382 Q CB 0.046 28.766 28.738 -0.029 0.000 0.903 382 Q HN 0.423 nan 8.270 nan 0.000 0.433 383 V N 0.847 120.809 119.914 0.080 0.000 2.379 383 V HA -0.247 3.830 4.120 -0.071 0.000 0.245 383 V C 2.280 178.496 176.094 0.203 0.000 1.044 383 V CA 1.380 63.795 62.300 0.192 0.000 1.036 383 V CB -0.440 31.536 31.823 0.255 0.000 0.664 383 V HN 0.378 nan 8.190 nan 0.000 0.453 384 L N -0.676 120.590 121.223 0.073 0.000 2.046 384 L HA -0.168 4.129 4.340 -0.071 0.000 0.208 384 L C 2.791 179.642 176.870 -0.031 0.000 1.077 384 L CA 1.625 56.427 54.840 -0.064 0.000 0.747 384 L CB -0.612 41.324 42.059 -0.206 0.000 0.896 384 L HN 0.204 nan 8.230 nan 0.000 0.432 385 R N -0.076 120.417 120.500 -0.012 0.000 2.096 385 R HA -0.174 4.124 4.340 -0.071 0.000 0.240 385 R C 2.089 178.398 176.300 0.015 0.000 1.139 385 R CA 1.611 57.710 56.100 -0.002 0.000 0.952 385 R CB -0.411 29.886 30.300 -0.004 0.000 0.854 385 R HN 0.468 nan 8.270 nan 0.000 0.436 386 N N 0.381 119.110 118.700 0.047 0.000 2.331 386 N HA -0.135 4.563 4.740 -0.071 0.000 0.180 386 N C 1.749 177.187 175.510 -0.120 0.000 1.019 386 N CA 0.826 53.910 53.050 0.057 0.000 0.881 386 N CB 0.004 38.583 38.487 0.152 0.000 0.972 386 N HN 0.275 nan 8.380 nan 0.000 0.435 387 M N 0.628 120.142 119.600 -0.142 0.000 2.132 387 M HA -0.090 4.347 4.480 -0.071 0.000 0.263 387 M C 1.673 177.770 176.300 -0.338 0.000 1.065 387 M CA 1.203 56.225 55.300 -0.463 0.000 1.122 387 M CB 0.135 32.634 32.600 -0.168 0.000 1.365 387 M HN -0.166 nan 8.290 nan 0.000 0.411 388 V N -0.071 119.744 119.914 -0.164 0.000 2.515 388 V HA -0.259 3.819 4.120 -0.071 0.000 0.250 388 V C 2.368 178.403 176.094 -0.099 0.000 1.058 388 V CA 2.144 64.365 62.300 -0.132 0.000 1.064 388 V CB -1.236 30.536 31.823 -0.085 0.000 0.675 388 V HN 0.605 nan 8.190 nan 0.000 0.461 389 H N -0.336 118.632 119.070 -0.170 0.000 2.357 389 H HA -0.137 4.384 4.556 -0.058 0.000 0.301 389 H C 2.217 177.443 175.328 -0.170 0.000 1.082 389 H CA 1.994 57.975 56.048 -0.112 0.000 1.342 389 H CB -0.586 29.137 29.762 -0.065 0.000 1.389 389 H HN 0.407 nan 8.280 nan 0.000 0.511 390 C N 0.515 119.525 119.300 -0.483 0.000 2.429 390 C HA 0.024 4.442 4.460 -0.071 0.000 0.277 390 C C 3.111 177.991 174.990 -0.184 0.000 1.262 390 C CA 0.985 59.568 59.018 -0.724 0.000 1.733 390 C CB -1.314 25.531 27.740 -1.491 0.000 2.010 390 C HN 0.767 nan 8.230 nan 0.000 0.483 391 A N 0.394 123.124 122.820 -0.151 0.000 1.933 391 A HA -0.245 4.032 4.320 -0.071 0.000 0.218 391 A C 1.847 179.399 177.584 -0.053 0.000 1.175 391 A CA 2.326 54.357 52.037 -0.009 0.000 0.628 391 A CB -0.652 18.297 19.000 -0.085 0.000 0.814 391 A HN 0.559 nan 8.150 nan 0.000 0.444 392 D N -0.451 119.905 120.400 -0.073 0.000 2.178 392 D HA -0.034 4.563 4.640 -0.071 0.000 0.202 392 D C 1.129 177.508 176.300 0.133 0.000 0.974 392 D CA 0.798 54.819 54.000 0.036 0.000 0.841 392 D CB -0.082 40.787 40.800 0.115 0.000 0.953 392 D HN 0.405 nan 8.370 nan 0.000 0.478 393 L N 0.384 121.651 121.223 0.074 0.000 2.984 393 L HA 0.216 4.513 4.340 -0.071 0.000 0.246 393 L C 1.445 178.470 176.870 0.259 0.000 1.268 393 L CA -0.026 54.897 54.840 0.137 0.000 1.054 393 L CB 0.209 42.260 42.059 -0.014 0.000 1.393 393 L HN 0.001 nan 8.230 nan 0.000 0.532 394 S N -2.577 113.248 115.700 0.208 0.000 2.528 394 S HA -0.047 4.380 4.470 -0.071 0.000 0.219 394 S C 1.253 175.808 174.600 -0.076 0.000 0.985 394 S CA 0.140 58.455 58.200 0.192 0.000 0.914 394 S CB -0.253 63.072 63.200 0.207 0.000 0.776 394 S HN 0.516 nan 8.310 nan 0.000 0.526 395 N N 3.072 121.704 118.700 -0.113 0.000 2.037 395 N HA -0.097 4.601 4.740 -0.071 0.000 0.196 395 N C -1.313 174.029 175.510 -0.280 0.000 1.034 395 N CA 1.785 54.759 53.050 -0.127 0.000 0.861 395 N CB -1.001 37.504 38.487 0.031 0.000 1.039 395 N HN 0.441 nan 8.380 nan 0.000 0.427 396 P HA -0.060 nan 4.420 nan 0.000 0.230 396 P C 0.946 177.923 177.300 -0.539 0.000 1.158 396 P CA 1.142 63.555 63.100 -1.145 0.000 0.769 396 P CB -0.058 31.171 31.700 -0.785 0.000 0.807 397 T N -4.948 109.395 114.554 -0.352 0.000 3.107 397 T HA 0.126 4.434 4.350 -0.071 0.000 0.249 397 T C 0.876 175.612 174.700 0.060 0.000 1.096 397 T CA 0.012 61.978 62.100 -0.223 0.000 1.012 397 T CB -0.242 68.338 68.868 -0.481 0.000 0.977 397 T HN -0.110 nan 8.240 nan 0.000 0.527 398 K N 2.516 122.912 120.400 -0.007 0.000 2.148 398 K HA 0.435 4.713 4.320 -0.071 0.000 0.239 398 K C 0.730 177.384 176.600 0.090 0.000 1.018 398 K CA -0.289 56.012 56.287 0.024 0.000 0.923 398 K CB 0.897 33.382 32.500 -0.026 0.000 1.117 398 K HN 0.438 nan 8.250 nan 0.000 0.477 399 S N 0.048 115.798 115.700 0.082 0.000 2.559 399 S HA -0.075 4.353 4.470 -0.071 0.000 0.282 399 S C 1.334 175.974 174.600 0.067 0.000 1.336 399 S CA -0.407 57.828 58.200 0.059 0.000 1.037 399 S CB 0.267 63.483 63.200 0.027 0.000 0.853 399 S HN 0.543 nan 8.310 nan 0.000 0.523 400 L N 1.530 122.745 121.223 -0.013 0.000 2.042 400 L HA -0.072 4.226 4.340 -0.071 0.000 0.210 400 L C 2.618 179.383 176.870 -0.176 0.000 1.076 400 L CA 2.339 57.111 54.840 -0.112 0.000 0.749 400 L CB -1.113 40.734 42.059 -0.354 0.000 0.893 400 L HN 1.018 nan 8.230 nan 0.000 0.432 401 E N -0.682 119.415 120.200 -0.172 0.000 2.085 401 E HA -0.246 4.061 4.350 -0.071 0.000 0.194 401 E C 2.207 178.702 176.600 -0.175 0.000 0.994 401 E CA 1.707 57.989 56.400 -0.195 0.000 0.801 401 E CB -0.164 29.440 29.700 -0.162 0.000 0.743 401 E HN 0.592 nan 8.360 nan 0.000 0.453 402 L N -0.131 121.063 121.223 -0.049 0.000 2.044 402 L HA -0.163 4.134 4.340 -0.071 0.000 0.205 402 L C 2.642 179.625 176.870 0.188 0.000 1.075 402 L CA 0.998 55.855 54.840 0.028 0.000 0.747 402 L CB -0.652 41.526 42.059 0.199 0.000 0.903 402 L HN 0.277 nan 8.230 nan 0.000 0.435 403 Y N 1.600 121.993 120.300 0.155 0.000 2.165 403 Y HA -0.260 4.257 4.550 -0.056 0.000 0.286 403 Y C 2.649 178.687 175.900 0.229 0.000 1.155 403 Y CA 1.469 59.736 58.100 0.279 0.000 1.164 403 Y CB -0.481 38.104 38.460 0.209 0.000 0.978 403 Y HN 0.033 nan 8.280 nan 0.000 0.513 404 R N -0.175 120.314 120.500 -0.019 0.000 2.096 404 R HA -0.169 4.129 4.340 -0.071 0.000 0.235 404 R C 2.339 178.590 176.300 -0.083 0.000 1.127 404 R CA 1.725 57.755 56.100 -0.117 0.000 0.968 404 R CB -0.284 29.867 30.300 -0.248 0.000 0.861 404 R HN 0.515 nan 8.270 nan 0.000 0.440 405 Q N -0.753 118.925 119.800 -0.203 0.000 2.079 405 Q HA -0.173 4.125 4.340 -0.071 0.000 0.200 405 Q C 1.787 177.732 176.000 -0.092 0.000 0.974 405 Q CA 1.469 57.061 55.803 -0.353 0.000 0.840 405 Q CB -0.115 28.052 28.738 -0.951 0.000 0.898 405 Q HN 0.470 nan 8.270 nan 0.000 0.430 406 W N 0.501 121.917 121.300 0.193 0.000 2.363 406 W HA -0.167 4.524 4.660 0.051 0.000 0.296 406 W C 2.425 179.056 176.519 0.187 0.000 1.212 406 W CA 1.006 58.530 57.345 0.298 0.000 1.260 406 W CB -0.204 29.487 29.460 0.384 0.000 1.131 406 W HN 0.089 nan 8.180 nan 0.000 0.530 407 T N 0.023 114.761 114.554 0.306 0.000 2.708 407 T HA -0.198 4.110 4.350 -0.071 0.000 0.266 407 T C 1.046 175.730 174.700 -0.028 0.000 1.037 407 T CA 1.770 63.908 62.100 0.063 0.000 1.146 407 T CB -0.514 68.342 68.868 -0.020 0.000 0.865 407 T HN 0.005 nan 8.240 nan 0.000 0.435 408 D N 0.828 121.228 120.400 0.001 0.000 2.149 408 D HA -0.060 4.537 4.640 -0.071 0.000 0.198 408 D C 2.387 178.666 176.300 -0.035 0.000 0.990 408 D CA 1.021 54.998 54.000 -0.037 0.000 0.839 408 D CB -0.176 40.596 40.800 -0.046 0.000 0.948 408 D HN 0.331 nan 8.370 nan 0.000 0.460 409 R N -0.294 120.241 120.500 0.058 0.000 2.062 409 R HA -0.019 4.278 4.340 -0.071 0.000 0.229 409 R C 2.314 178.640 176.300 0.042 0.000 1.128 409 R CA 0.472 56.643 56.100 0.117 0.000 0.960 409 R CB -0.308 30.160 30.300 0.280 0.000 0.855 409 R HN 0.139 nan 8.270 nan 0.000 0.432 410 I N 0.614 121.136 120.570 -0.080 0.000 2.315 410 I HA -0.224 3.903 4.170 -0.071 0.000 0.248 410 I C 1.908 177.667 176.117 -0.597 0.000 1.117 410 I CA 1.407 62.390 61.300 -0.528 0.000 1.404 410 I CB 0.052 37.453 38.000 -0.998 0.000 1.071 410 I HN 0.122 nan 8.210 nan 0.000 0.419 411 M N -0.469 118.815 119.600 -0.527 0.000 2.175 411 M HA -0.177 4.261 4.480 -0.071 0.000 0.264 411 M C 2.207 178.163 176.300 -0.573 0.000 1.063 411 M CA 1.393 56.255 55.300 -0.730 0.000 1.119 411 M CB -1.333 30.834 32.600 -0.720 0.000 1.377 411 M HN 0.357 nan 8.290 nan 0.000 0.415 412 E N 0.356 120.407 120.200 -0.248 0.000 2.077 412 E HA -0.237 4.070 4.350 -0.071 0.000 0.193 412 E C 1.931 178.538 176.600 0.011 0.000 0.989 412 E CA 1.357 57.721 56.400 -0.059 0.000 0.800 412 E CB 0.090 29.790 29.700 -0.000 0.000 0.746 412 E HN 0.562 nan 8.360 nan 0.000 0.452 413 E N -0.682 119.525 120.200 0.012 0.000 2.047 413 E HA -0.172 4.136 4.350 -0.071 0.000 0.191 413 E C 1.852 178.578 176.600 0.209 0.000 0.987 413 E CA 0.907 57.378 56.400 0.118 0.000 0.799 413 E CB -0.081 29.712 29.700 0.154 0.000 0.752 413 E HN 0.202 nan 8.360 nan 0.000 0.449 414 F N 0.065 119.934 119.950 -0.134 0.000 2.134 414 F HA -0.167 4.318 4.527 -0.071 0.000 0.299 414 F C 2.073 177.909 175.800 0.059 0.000 1.097 414 F CA 0.885 58.825 58.000 -0.100 0.000 1.264 414 F CB -0.678 38.197 39.000 -0.208 0.000 1.001 414 F HN 0.133 nan 8.300 nan 0.000 0.479 415 F N 0.137 120.168 119.950 0.134 0.000 2.186 415 F HA -0.141 4.347 4.527 -0.064 0.000 0.299 415 F C 2.459 178.258 175.800 -0.002 0.000 1.090 415 F CA 0.786 58.804 58.000 0.031 0.000 1.307 415 F CB -1.397 37.602 39.000 -0.001 0.000 1.019 415 F HN 0.073 nan 8.300 nan 0.000 0.489 416 Q N 0.039 119.954 119.800 0.192 0.000 2.124 416 Q HA -0.246 4.051 4.340 -0.071 0.000 0.202 416 Q C 2.258 178.266 176.000 0.014 0.000 0.977 416 Q CA 1.475 57.330 55.803 0.087 0.000 0.850 416 Q CB -0.379 28.400 28.738 0.067 0.000 0.901 416 Q HN 0.554 nan 8.270 nan 0.000 0.429 417 Q N -0.370 119.417 119.800 -0.021 0.000 2.050 417 Q HA -0.144 4.153 4.340 -0.071 0.000 0.202 417 Q C 1.996 177.948 176.000 -0.080 0.000 0.980 417 Q CA 1.611 57.309 55.803 -0.174 0.000 0.840 417 Q CB -0.337 28.252 28.738 -0.249 0.000 0.898 417 Q HN 0.417 nan 8.270 nan 0.000 0.424 418 G N 0.705 109.513 108.800 0.014 0.000 2.469 418 G HA2 -0.304 3.614 3.960 -0.071 0.000 0.219 418 G HA3 -0.304 3.614 3.960 -0.071 0.000 0.219 418 G C 0.950 175.875 174.900 0.041 0.000 1.150 418 G CA 1.197 46.322 45.100 0.043 0.000 0.763 418 G HN 0.405 nan 8.290 nan 0.000 0.561 419 D N 0.624 121.043 120.400 0.033 0.000 2.117 419 D HA -0.057 4.540 4.640 -0.071 0.000 0.197 419 D C 2.526 178.858 176.300 0.054 0.000 0.987 419 D CA 0.774 54.796 54.000 0.037 0.000 0.829 419 D CB -0.090 40.730 40.800 0.033 0.000 0.961 419 D HN 0.200 nan 8.370 nan 0.000 0.460 420 K N 0.849 121.274 120.400 0.042 0.000 2.097 420 K HA -0.107 4.170 4.320 -0.071 0.000 0.206 420 K C 2.079 178.790 176.600 0.185 0.000 1.049 420 K CA 0.714 57.056 56.287 0.091 0.000 0.933 420 K CB -0.212 32.304 32.500 0.027 0.000 0.717 420 K HN 0.335 nan 8.250 nan 0.000 0.442 421 E N 0.616 120.930 120.200 0.192 0.000 2.051 421 E HA -0.161 4.147 4.350 -0.071 0.000 0.192 421 E C 2.261 178.931 176.600 0.117 0.000 0.991 421 E CA 0.889 57.416 56.400 0.211 0.000 0.799 421 E CB -0.058 29.751 29.700 0.182 0.000 0.748 421 E HN 0.191 nan 8.360 nan 0.000 0.449 422 R N 1.089 121.643 120.500 0.089 0.000 2.083 422 R HA -0.215 4.082 4.340 -0.071 0.000 0.237 422 R C 2.074 178.410 176.300 0.060 0.000 1.137 422 R CA 1.765 57.906 56.100 0.068 0.000 0.951 422 R CB -0.045 30.297 30.300 0.070 0.000 0.851 422 R HN 0.161 nan 8.270 nan 0.000 0.434 423 E N -0.193 120.047 120.200 0.067 0.000 2.086 423 E HA -0.228 4.079 4.350 -0.071 0.000 0.200 423 E C 1.903 178.533 176.600 0.050 0.000 1.012 423 E CA 1.563 57.997 56.400 0.057 0.000 0.812 423 E CB 0.012 29.751 29.700 0.064 0.000 0.743 423 E HN 0.292 nan 8.360 nan 0.000 0.453 424 R N -0.878 119.659 120.500 0.062 0.000 2.313 424 R HA 0.056 4.354 4.340 -0.071 0.000 0.199 424 R C 0.954 177.268 176.300 0.023 0.000 0.958 424 R CA 0.456 56.581 56.100 0.040 0.000 1.047 424 R CB 0.390 30.716 30.300 0.044 0.000 0.955 424 R HN 0.275 nan 8.270 nan 0.000 0.481 425 G N 1.244 110.060 108.800 0.028 0.000 2.179 425 G HA2 -0.317 3.600 3.960 -0.071 0.000 0.257 425 G HA3 -0.317 3.600 3.960 -0.071 0.000 0.257 425 G C 0.188 175.095 174.900 0.013 0.000 1.010 425 G CA 0.312 45.422 45.100 0.018 0.000 0.736 425 G HN 0.196 nan 8.290 nan 0.000 0.513 426 M N -0.100 119.513 119.600 0.021 0.000 2.245 426 M HA 0.372 4.810 4.480 -0.071 0.000 0.292 426 M C 0.690 177.005 176.300 0.025 0.000 1.176 426 M CA -0.494 54.814 55.300 0.013 0.000 1.035 426 M CB 0.424 33.033 32.600 0.015 0.000 1.440 426 M HN 0.009 nan 8.290 nan 0.000 0.494 427 E N 1.682 121.893 120.200 0.018 0.000 2.344 427 E HA 0.205 4.512 4.350 -0.071 0.000 0.270 427 E C -0.880 175.743 176.600 0.038 0.000 1.021 427 E CA 0.088 56.501 56.400 0.022 0.000 0.887 427 E CB 0.561 30.269 29.700 0.013 0.000 0.997 427 E HN 0.428 nan 8.360 nan 0.000 0.429 428 I N 2.359 122.953 120.570 0.039 0.000 2.352 428 I HA -0.005 4.122 4.170 -0.071 0.000 0.290 428 I C 0.498 176.636 176.117 0.035 0.000 1.036 428 I CA -0.215 61.113 61.300 0.046 0.000 1.336 428 I CB 0.773 38.801 38.000 0.048 0.000 1.407 428 I HN 0.204 nan 8.210 nan 0.000 0.497 429 S N 8.427 124.144 115.700 0.029 0.000 2.544 429 S HA 0.030 4.457 4.470 -0.071 0.000 0.290 429 S C -1.458 173.157 174.600 0.026 0.000 1.276 429 S CA -0.843 57.363 58.200 0.009 0.000 1.075 429 S CB 0.519 63.698 63.200 -0.035 0.000 0.849 429 S HN 0.484 nan 8.310 nan 0.000 0.494 430 P HA -0.131 nan 4.420 nan 0.000 0.215 430 P C 1.175 178.531 177.300 0.094 0.000 1.157 430 P CA 1.411 64.543 63.100 0.052 0.000 0.874 430 P CB 0.057 31.782 31.700 0.041 0.000 0.790 431 M N -2.298 117.367 119.600 0.108 0.000 2.619 431 M HA -0.051 4.386 4.480 -0.071 0.000 0.251 431 M C 0.876 177.367 176.300 0.317 0.000 1.106 431 M CA 0.805 56.223 55.300 0.197 0.000 1.086 431 M CB -0.319 32.400 32.600 0.198 0.000 1.465 431 M HN -0.005 nan 8.290 nan 0.000 0.506 432 C N -0.117 119.307 119.300 0.207 0.000 2.906 432 C HA 0.126 4.543 4.460 -0.071 0.000 0.274 432 C C 0.782 175.928 174.990 0.261 0.000 1.257 432 C CA -0.489 58.685 59.018 0.261 0.000 1.695 432 C CB -0.878 26.869 27.740 0.011 0.000 1.958 432 C HN 0.320 nan 8.230 nan 0.000 0.619 433 D N 1.633 122.114 120.400 0.134 0.000 2.393 433 D HA 0.071 4.668 4.640 -0.071 0.000 0.232 433 D C 1.405 177.488 176.300 -0.361 0.000 1.192 433 D CA 0.030 53.996 54.000 -0.055 0.000 0.882 433 D CB 0.624 41.425 40.800 0.002 0.000 1.038 433 D HN 0.504 nan 8.370 nan 0.000 0.499 434 K N 3.322 123.219 120.400 -0.839 0.000 2.211 434 K HA -0.181 4.096 4.320 -0.071 0.000 0.204 434 K C 0.732 176.858 176.600 -0.791 0.000 1.047 434 K CA 1.090 56.508 56.287 -1.449 0.000 0.935 434 K CB -0.125 31.556 32.500 -1.364 0.000 0.728 434 K HN 0.438 nan 8.250 nan 0.000 0.452 435 H N 0.066 118.963 119.070 -0.289 0.000 2.548 435 H HA 0.090 4.604 4.556 -0.069 0.000 0.268 435 H C 0.770 176.037 175.328 -0.102 0.000 0.975 435 H CA 1.228 57.181 56.048 -0.158 0.000 1.195 435 H CB 0.707 30.407 29.762 -0.104 0.000 1.397 435 H HN 0.361 nan 8.280 nan 0.000 0.572 436 T N -1.000 113.544 114.554 -0.016 0.000 3.048 436 T HA 0.274 4.582 4.350 -0.071 0.000 0.254 436 T C 0.978 175.694 174.700 0.025 0.000 0.942 436 T CA 0.207 62.317 62.100 0.016 0.000 0.931 436 T CB 0.405 69.292 68.868 0.032 0.000 1.220 436 T HN 0.287 nan 8.240 nan 0.000 0.503 437 A N 2.087 124.925 122.820 0.030 0.000 2.450 437 A HA 0.583 4.861 4.320 -0.071 0.000 0.255 437 A C 0.501 178.171 177.584 0.144 0.000 1.096 437 A CA -0.171 51.937 52.037 0.119 0.000 0.778 437 A CB 0.140 19.287 19.000 0.244 0.000 1.031 437 A HN 0.257 nan 8.150 nan 0.000 0.494 438 S N 2.660 118.430 115.700 0.116 0.000 2.465 438 S HA 0.262 4.689 4.470 -0.071 0.000 0.279 438 S C 1.159 175.825 174.600 0.111 0.000 1.201 438 S CA -0.610 57.653 58.200 0.105 0.000 1.053 438 S CB 0.516 63.760 63.200 0.074 0.000 0.953 438 S HN 0.609 nan 8.310 nan 0.000 0.488 439 V N 5.366 125.354 119.914 0.123 0.000 2.343 439 V HA -0.119 3.959 4.120 -0.071 0.000 0.247 439 V C 2.209 178.315 176.094 0.020 0.000 1.051 439 V CA 2.123 64.460 62.300 0.062 0.000 1.036 439 V CB -0.810 31.062 31.823 0.081 0.000 0.654 439 V HN 0.784 nan 8.190 nan 0.000 0.451 440 E N 0.176 120.431 120.200 0.092 0.000 2.028 440 E HA -0.152 4.156 4.350 -0.071 0.000 0.191 440 E C 2.232 178.881 176.600 0.082 0.000 0.988 440 E CA 1.080 57.570 56.400 0.151 0.000 0.799 440 E CB -0.327 29.465 29.700 0.154 0.000 0.755 440 E HN 0.504 nan 8.360 nan 0.000 0.447 441 K N 0.408 120.853 120.400 0.074 0.000 2.063 441 K HA -0.082 4.195 4.320 -0.071 0.000 0.208 441 K C 2.310 178.954 176.600 0.074 0.000 1.048 441 K CA 1.454 57.787 56.287 0.076 0.000 0.928 441 K CB -0.208 32.334 32.500 0.070 0.000 0.713 441 K HN -0.012 nan 8.250 nan 0.000 0.442 442 S N 1.080 116.808 115.700 0.047 0.000 2.382 442 S HA -0.126 4.301 4.470 -0.071 0.000 0.228 442 S C 1.883 176.509 174.600 0.043 0.000 1.027 442 S CA 1.037 59.260 58.200 0.038 0.000 0.991 442 S CB -0.080 63.121 63.200 0.002 0.000 0.823 442 S HN 0.268 nan 8.310 nan 0.000 0.469 443 Q N 0.656 120.427 119.800 -0.047 0.000 2.123 443 Q HA 0.054 4.351 4.340 -0.071 0.000 0.199 443 Q C 2.444 178.526 176.000 0.137 0.000 0.966 443 Q CA 0.763 56.551 55.803 -0.024 0.000 0.845 443 Q CB -0.746 27.671 28.738 -0.535 0.000 0.907 443 Q HN 0.420 nan 8.270 nan 0.000 0.439 444 V N 0.541 120.526 119.914 0.119 0.000 2.287 444 V HA -0.228 3.850 4.120 -0.071 0.000 0.248 444 V C 2.303 178.521 176.094 0.207 0.000 1.053 444 V CA 2.095 64.497 62.300 0.170 0.000 1.027 444 V CB -1.187 30.728 31.823 0.154 0.000 0.646 444 V HN 0.443 nan 8.190 nan 0.000 0.447 445 G N -1.062 107.879 108.800 0.236 0.000 2.418 445 G HA2 -0.297 3.621 3.960 -0.071 0.000 0.217 445 G HA3 -0.297 3.621 3.960 -0.071 0.000 0.217 445 G C 1.537 176.670 174.900 0.389 0.000 1.158 445 G CA 0.925 46.229 45.100 0.340 0.000 0.771 445 G HN 0.441 nan 8.290 nan 0.000 0.545 446 F N 1.668 121.698 119.950 0.133 0.000 2.095 446 F HA -0.051 4.416 4.527 -0.100 0.000 0.298 446 F C 2.480 178.357 175.800 0.129 0.000 1.104 446 F CA 1.053 59.114 58.000 0.102 0.000 1.232 446 F CB -0.410 38.612 39.000 0.037 0.000 0.987 446 F HN 0.118 nan 8.300 nan 0.000 0.475 447 I N -0.031 120.582 120.570 0.072 0.000 2.179 447 I HA -0.293 3.834 4.170 -0.071 0.000 0.242 447 I C 2.088 178.229 176.117 0.039 0.000 1.088 447 I CA 1.605 62.890 61.300 -0.024 0.000 1.357 447 I CB -0.610 37.424 38.000 0.057 0.000 1.051 447 I HN 0.049 nan 8.210 nan 0.000 0.409 448 D N 0.093 120.536 120.400 0.072 0.000 2.117 448 D HA -0.178 4.420 4.640 -0.071 0.000 0.198 448 D C 1.962 178.173 176.300 -0.149 0.000 0.982 448 D CA 1.733 55.699 54.000 -0.055 0.000 0.828 448 D CB -0.205 40.510 40.800 -0.142 0.000 0.967 448 D HN 0.394 nan 8.370 nan 0.000 0.464 449 Y N -0.757 119.596 120.300 0.089 0.000 2.497 449 Y HA 0.258 4.763 4.550 -0.075 0.000 0.265 449 Y C 1.955 177.903 175.900 0.081 0.000 1.111 449 Y CA 0.165 58.322 58.100 0.095 0.000 1.288 449 Y CB 0.519 39.039 38.460 0.100 0.000 1.082 449 Y HN -0.090 nan 8.280 nan 0.000 0.536 450 I N -2.784 117.859 120.570 0.123 0.000 3.746 450 I HA -0.052 4.075 4.170 -0.071 0.000 0.262 450 I C 1.719 177.789 176.117 -0.078 0.000 1.153 450 I CA 0.239 61.521 61.300 -0.030 0.000 1.395 450 I CB -0.153 37.754 38.000 -0.156 0.000 1.589 450 I HN -0.273 nan 8.210 nan 0.000 0.441 451 V N 0.752 120.514 119.914 -0.253 0.000 2.307 451 V HA -0.293 3.785 4.120 -0.071 0.000 0.245 451 V C 2.480 178.663 176.094 0.148 0.000 1.045 451 V CA 2.503 64.727 62.300 -0.127 0.000 1.024 451 V CB -0.897 30.714 31.823 -0.354 0.000 0.651 451 V HN 0.486 nan 8.190 nan 0.000 0.449 452 H N 1.333 120.419 119.070 0.027 0.000 2.321 452 H HA -0.074 4.438 4.556 -0.073 0.000 0.300 452 H C -0.178 175.214 175.328 0.107 0.000 1.087 452 H CA 2.098 58.195 56.048 0.081 0.000 1.319 452 H CB -1.233 28.542 29.762 0.021 0.000 1.379 452 H HN 0.311 nan 8.280 nan 0.000 0.501 453 P HA -0.156 nan 4.420 nan 0.000 0.216 453 P C 1.656 178.927 177.300 -0.049 0.000 1.150 453 P CA 1.146 64.207 63.100 -0.064 0.000 0.837 453 P CB -0.063 31.674 31.700 0.063 0.000 0.786 454 L N -1.929 119.302 121.223 0.013 0.000 2.027 454 L HA -0.016 4.282 4.340 -0.071 0.000 0.206 454 L C 2.011 178.812 176.870 -0.114 0.000 1.074 454 L CA 1.707 56.512 54.840 -0.057 0.000 0.745 454 L CB -1.395 40.615 42.059 -0.083 0.000 0.898 454 L HN -0.062 nan 8.230 nan 0.000 0.433 455 W N 0.298 121.561 121.300 -0.062 0.000 2.436 455 W HA -0.074 4.478 4.660 -0.180 0.000 0.284 455 W C 2.626 179.125 176.519 -0.034 0.000 1.225 455 W CA 1.267 58.603 57.345 -0.016 0.000 1.271 455 W CB -0.076 29.360 29.460 -0.040 0.000 1.114 455 W HN 0.270 nan 8.180 nan 0.000 0.559 456 E N -0.278 119.914 120.200 -0.013 0.000 2.085 456 E HA -0.206 4.101 4.350 -0.071 0.000 0.194 456 E C 1.774 178.358 176.600 -0.026 0.000 0.994 456 E CA 1.957 58.289 56.400 -0.114 0.000 0.801 456 E CB -0.086 29.395 29.700 -0.365 0.000 0.743 456 E HN 0.119 nan 8.360 nan 0.000 0.453 457 T N 0.671 115.209 114.554 -0.026 0.000 2.857 457 T HA -0.148 4.160 4.350 -0.071 0.000 0.266 457 T C 1.212 175.911 174.700 -0.001 0.000 1.048 457 T CA 0.919 63.005 62.100 -0.023 0.000 1.139 457 T CB -0.376 68.475 68.868 -0.030 0.000 0.874 457 T HN 0.423 nan 8.240 nan 0.000 0.455 458 W N 2.281 123.500 121.300 -0.135 0.000 2.355 458 W HA -0.143 4.529 4.660 0.020 0.000 0.309 458 W C 2.518 179.006 176.519 -0.050 0.000 1.206 458 W CA 1.328 58.588 57.345 -0.143 0.000 1.284 458 W CB -0.625 28.646 29.460 -0.314 0.000 1.145 458 W HN 0.301 nan 8.180 nan 0.000 0.502 459 A N 0.968 123.861 122.820 0.122 0.000 1.917 459 A HA -0.296 3.981 4.320 -0.071 0.000 0.219 459 A C 1.665 179.192 177.584 -0.094 0.000 1.182 459 A CA 2.457 54.514 52.037 0.033 0.000 0.633 459 A CB -1.182 17.877 19.000 0.099 0.000 0.819 459 A HN 0.297 nan 8.150 nan 0.000 0.448 460 D N -0.721 119.625 120.400 -0.090 0.000 2.117 460 D HA -0.120 4.478 4.640 -0.071 0.000 0.197 460 D C 1.827 178.025 176.300 -0.171 0.000 0.987 460 D CA 1.283 55.221 54.000 -0.104 0.000 0.829 460 D CB -0.417 40.335 40.800 -0.080 0.000 0.961 460 D HN 0.354 nan 8.370 nan 0.000 0.460 461 L N 0.546 121.613 121.223 -0.261 0.000 2.083 461 L HA -0.109 4.188 4.340 -0.071 0.000 0.209 461 L C 1.705 178.346 176.870 -0.382 0.000 1.083 461 L CA 1.319 55.953 54.840 -0.344 0.000 0.752 461 L CB -0.069 41.692 42.059 -0.495 0.000 0.899 461 L HN 0.072 nan 8.230 nan 0.000 0.433 462 V N -1.849 117.796 119.914 -0.450 0.000 3.121 462 V HA 0.282 4.359 4.120 -0.071 0.000 0.344 462 V C 0.411 176.391 176.094 -0.191 0.000 1.390 462 V CA -0.243 61.849 62.300 -0.347 0.000 1.177 462 V CB -1.122 30.441 31.823 -0.434 0.000 1.163 462 V HN 0.606 nan 8.190 nan 0.000 0.484 463 Q N 1.898 121.606 119.800 -0.153 0.000 2.349 463 Q HA 0.280 4.577 4.340 -0.071 0.000 0.287 463 Q C -1.754 174.201 176.000 -0.075 0.000 1.044 463 Q CA -0.112 55.636 55.803 -0.091 0.000 0.918 463 Q CB 0.244 28.938 28.738 -0.073 0.000 1.242 463 Q HN 0.401 nan 8.270 nan 0.000 0.405 464 P HA 0.147 nan 4.420 nan 0.000 0.259 464 P C -0.709 176.571 177.300 -0.033 0.000 1.530 464 P CA -0.149 62.928 63.100 -0.039 0.000 1.022 464 P CB 0.501 32.184 31.700 -0.029 0.000 1.514 465 D N 1.479 121.855 120.400 -0.040 0.000 2.182 465 D HA -0.131 4.466 4.640 -0.071 0.000 0.201 465 D C 1.599 177.885 176.300 -0.023 0.000 0.986 465 D CA 1.451 55.433 54.000 -0.029 0.000 0.847 465 D CB -0.406 40.380 40.800 -0.023 0.000 0.942 465 D HN 0.256 nan 8.370 nan 0.000 0.467 466 A N 0.138 122.960 122.820 0.004 0.000 2.423 466 A HA 0.076 4.354 4.320 -0.071 0.000 0.246 466 A C 1.780 179.360 177.584 -0.007 0.000 1.278 466 A CA -0.072 51.979 52.037 0.022 0.000 0.903 466 A CB 0.146 19.278 19.000 0.219 0.000 0.997 466 A HN -0.057 nan 8.150 nan 0.000 0.510 467 Q N 1.081 120.872 119.800 -0.015 0.000 2.124 467 Q HA -0.176 4.121 4.340 -0.071 0.000 0.202 467 Q C 0.992 176.975 176.000 -0.029 0.000 0.977 467 Q CA 2.260 58.057 55.803 -0.009 0.000 0.850 467 Q CB -0.214 28.520 28.738 -0.007 0.000 0.901 467 Q HN 0.602 nan 8.270 nan 0.000 0.429 468 D N -0.326 120.042 120.400 -0.054 0.000 2.144 468 D HA -0.135 4.463 4.640 -0.071 0.000 0.199 468 D C 1.885 178.128 176.300 -0.095 0.000 0.984 468 D CA 1.062 55.026 54.000 -0.059 0.000 0.834 468 D CB -0.168 40.596 40.800 -0.059 0.000 0.955 468 D HN 0.351 nan 8.370 nan 0.000 0.465 469 I N 0.267 120.724 120.570 -0.187 0.000 2.226 469 I HA -0.256 3.871 4.170 -0.071 0.000 0.245 469 I C 2.221 178.220 176.117 -0.196 0.000 1.100 469 I CA 0.525 61.648 61.300 -0.296 0.000 1.374 469 I CB -0.003 37.666 38.000 -0.551 0.000 1.057 469 I HN -0.009 nan 8.210 nan 0.000 0.413 470 L N 0.404 121.572 121.223 -0.092 0.000 2.083 470 L HA -0.233 4.065 4.340 -0.071 0.000 0.209 470 L C 1.941 178.817 176.870 0.011 0.000 1.083 470 L CA 1.880 56.722 54.840 0.004 0.000 0.752 470 L CB -0.822 41.283 42.059 0.077 0.000 0.899 470 L HN 0.213 nan 8.230 nan 0.000 0.433 471 D N -1.583 118.813 120.400 -0.006 0.000 2.117 471 D HA -0.130 4.467 4.640 -0.071 0.000 0.198 471 D C 2.065 178.368 176.300 0.005 0.000 0.982 471 D CA 1.626 55.629 54.000 0.005 0.000 0.828 471 D CB -0.169 40.633 40.800 0.003 0.000 0.967 471 D HN 0.266 nan 8.370 nan 0.000 0.464 472 T N 1.469 116.017 114.554 -0.010 0.000 2.746 472 T HA -0.146 4.161 4.350 -0.071 0.000 0.267 472 T C 1.903 176.607 174.700 0.008 0.000 1.039 472 T CA 0.525 62.629 62.100 0.007 0.000 1.142 472 T CB -0.337 68.537 68.868 0.011 0.000 0.866 472 T HN 0.019 nan 8.240 nan 0.000 0.444 473 L N 1.457 122.658 121.223 -0.037 0.000 2.042 473 L HA -0.073 4.224 4.340 -0.071 0.000 0.210 473 L C 2.437 179.321 176.870 0.023 0.000 1.076 473 L CA 1.930 56.746 54.840 -0.040 0.000 0.749 473 L CB -0.678 41.339 42.059 -0.069 0.000 0.893 473 L HN 0.300 nan 8.230 nan 0.000 0.432 474 E N -1.035 119.174 120.200 0.015 0.000 2.072 474 E HA -0.234 4.073 4.350 -0.071 0.000 0.191 474 E C 1.663 178.299 176.600 0.060 0.000 0.985 474 E CA 1.379 57.783 56.400 0.007 0.000 0.801 474 E CB -0.023 29.669 29.700 -0.013 0.000 0.750 474 E HN 0.542 nan 8.360 nan 0.000 0.452 475 D N 0.494 120.936 120.400 0.070 0.000 2.117 475 D HA -0.141 4.457 4.640 -0.071 0.000 0.197 475 D C 1.699 178.104 176.300 0.177 0.000 0.987 475 D CA 0.836 54.897 54.000 0.102 0.000 0.829 475 D CB -0.431 40.413 40.800 0.074 0.000 0.961 475 D HN 0.170 nan 8.370 nan 0.000 0.460 476 N N 0.636 119.457 118.700 0.202 0.000 2.166 476 N HA -0.127 4.570 4.740 -0.071 0.000 0.186 476 N C 1.741 177.542 175.510 0.485 0.000 1.019 476 N CA 0.431 53.697 53.050 0.360 0.000 0.856 476 N CB -0.237 38.519 38.487 0.449 0.000 0.993 476 N HN 0.164 nan 8.380 nan 0.000 0.426 477 R N 1.205 121.909 120.500 0.340 0.000 2.083 477 R HA -0.042 4.255 4.340 -0.071 0.000 0.237 477 R C 1.087 177.549 176.300 0.270 0.000 1.137 477 R CA 1.250 57.531 56.100 0.302 0.000 0.951 477 R CB -0.281 30.105 30.300 0.143 0.000 0.851 477 R HN 0.252 nan 8.270 nan 0.000 0.434 478 N N -0.235 118.586 118.700 0.202 0.000 2.309 478 N HA -0.183 4.515 4.740 -0.071 0.000 0.182 478 N C 1.364 176.972 175.510 0.164 0.000 1.018 478 N CA 1.091 54.229 53.050 0.147 0.000 0.876 478 N CB -0.460 38.089 38.487 0.103 0.000 0.972 478 N HN 0.357 nan 8.380 nan 0.000 0.434 479 W N 1.041 122.367 121.300 0.043 0.000 2.379 479 W HA -0.128 4.490 4.660 -0.070 0.000 0.307 479 W C 1.791 178.265 176.519 -0.075 0.000 1.200 479 W CA 1.114 58.434 57.345 -0.042 0.000 1.297 479 W CB -0.582 28.814 29.460 -0.106 0.000 1.140 479 W HN -0.025 nan 8.180 nan 0.000 0.507 480 Y N 0.677 121.122 120.300 0.242 0.000 2.181 480 Y HA -0.305 4.203 4.550 -0.071 0.000 0.288 480 Y C 2.687 178.533 175.900 -0.092 0.000 1.146 480 Y CA 2.331 60.453 58.100 0.037 0.000 1.164 480 Y CB -1.225 37.352 38.460 0.194 0.000 0.982 480 Y HN 0.064 nan 8.280 nan 0.000 0.515 481 Q N 0.481 120.354 119.800 0.123 0.000 2.084 481 Q HA -0.171 4.126 4.340 -0.071 0.000 0.202 481 Q C 2.275 178.241 176.000 -0.056 0.000 0.978 481 Q CA 2.259 58.091 55.803 0.047 0.000 0.844 481 Q CB -0.559 28.216 28.738 0.062 0.000 0.898 481 Q HN 0.415 nan 8.270 nan 0.000 0.426 482 S N -1.265 114.351 115.700 -0.141 0.000 2.481 482 S HA -0.041 4.387 4.470 -0.071 0.000 0.231 482 S C 1.605 176.029 174.600 -0.292 0.000 0.996 482 S CA 0.774 58.854 58.200 -0.199 0.000 0.942 482 S CB -0.126 62.949 63.200 -0.209 0.000 0.768 482 S HN 0.312 nan 8.310 nan 0.000 0.520 483 M N 1.016 120.375 119.600 -0.402 0.000 2.541 483 M HA 0.408 4.846 4.480 -0.071 0.000 0.252 483 M C 0.289 176.480 176.300 -0.182 0.000 1.125 483 M CA 0.146 55.210 55.300 -0.394 0.000 1.091 483 M CB -0.801 31.440 32.600 -0.599 0.000 1.420 483 M HN 0.317 nan 8.290 nan 0.000 0.486 484 I N 1.833 122.339 120.570 -0.107 0.000 2.396 484 I HA 0.124 4.252 4.170 -0.071 0.000 0.289 484 I C -1.630 174.461 176.117 -0.043 0.000 1.056 484 I CA -1.618 59.657 61.300 -0.042 0.000 1.365 484 I CB 0.368 38.367 38.000 -0.002 0.000 1.407 484 I HN 0.028 nan 8.210 nan 0.000 0.509 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 485 P CB 0.000 31.688 31.700 -0.021 0.000 0.726