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 2oic_1_A DATA FIRST_RESID 163 DATA SEQUENCE TRFHSFSFYE LKNVTNNFDE RPISVGGNKM GEGGFGVVYK GYVNNTTVAV DATA SEQUENCE KKLXXXXXXX XXXXKQQFDQ EIKVMAKCQH ENLVELLGFS SDGDDLCLVY DATA SEQUENCE VYMPNGSLLD RLSCLDGTPP LSWHMRCKIA QGAANGINFL HENHHIHRDI DATA SEQUENCE KSANILLDEA FTAKISDFGL ARAXXXXXXX VMXXRIVGTT AYMAPEALRG DATA SEQUENCE EITPKSDIYS FGVVLLEIIT GLPAVDEHRE PQLLLDIKEE IEDEEKTIED DATA SEQUENCE YIDKKMNDAD STSVEAMYSV ASQCLHEKKN KRPDIKKVQQ LLQEMT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 163 T C 0.000 174.649 174.700 -0.085 0.000 1.109 163 T CA 0.000 62.093 62.100 -0.013 0.000 1.349 163 T CB 0.000 68.871 68.868 0.004 0.000 0.612 164 R N -0.027 120.267 120.500 -0.343 0.000 2.397 164 R HA 0.052 4.387 4.340 -0.008 0.000 0.213 164 R C -0.444 175.667 176.300 -0.315 0.000 1.102 164 R CA 0.633 56.511 56.100 -0.369 0.000 1.040 164 R CB -0.911 29.122 30.300 -0.444 0.000 0.844 164 R HN 0.531 nan 8.270 nan 0.000 0.478 165 F N 1.005 121.036 119.950 0.136 0.000 2.385 165 F HA 0.176 4.699 4.527 -0.007 0.000 0.336 165 F C 0.804 176.680 175.800 0.127 0.000 1.100 165 F CA -1.431 56.679 58.000 0.183 0.000 1.116 165 F CB 0.661 39.852 39.000 0.319 0.000 1.166 165 F HN 0.021 nan 8.300 nan 0.000 0.511 166 H N 1.624 120.760 119.070 0.109 0.000 2.886 166 H HA 0.097 4.648 4.556 -0.009 0.000 0.329 166 H C -0.187 174.846 175.328 -0.491 0.000 1.044 166 H CA -0.185 55.733 56.048 -0.217 0.000 1.456 166 H CB 0.852 30.406 29.762 -0.347 0.000 1.464 166 H HN 0.500 nan 8.280 nan 0.000 0.573 167 S N 4.824 119.936 115.700 -0.980 0.000 2.499 167 S HA 0.310 4.775 4.470 -0.008 0.000 0.275 167 S C -0.876 173.025 174.600 -1.166 0.000 1.257 167 S CA -0.498 57.062 58.200 -1.067 0.000 1.050 167 S CB -0.344 62.497 63.200 -0.599 0.000 0.937 167 S HN 0.479 nan 8.310 nan 0.000 0.490 168 F N 2.697 122.268 119.950 -0.631 0.000 2.480 168 F HA 0.393 4.917 4.527 -0.006 0.000 0.329 168 F C 0.805 176.507 175.800 -0.162 0.000 1.091 168 F CA -0.627 57.163 58.000 -0.350 0.000 0.972 168 F CB 1.842 40.716 39.000 -0.211 0.000 1.150 168 F HN 0.518 nan 8.300 nan 0.000 0.467 169 S N 3.650 119.429 115.700 0.130 0.000 2.510 169 S HA 0.018 4.483 4.470 -0.008 0.000 0.279 169 S C 1.186 175.873 174.600 0.145 0.000 1.284 169 S CA -0.437 57.855 58.200 0.154 0.000 1.059 169 S CB -0.026 63.286 63.200 0.186 0.000 0.901 169 S HN 0.626 nan 8.310 nan 0.000 0.491 170 F N 5.823 125.734 119.950 -0.064 0.000 2.115 170 F HA -0.217 4.310 4.527 -0.001 0.000 0.300 170 F C 1.153 176.827 175.800 -0.210 0.000 1.092 170 F CA 1.886 59.778 58.000 -0.180 0.000 1.245 170 F CB -0.390 38.386 39.000 -0.373 0.000 0.995 170 F HN 0.846 nan 8.300 nan 0.000 0.481 171 Y N -0.027 120.329 120.300 0.093 0.000 2.314 171 Y HA -0.151 4.391 4.550 -0.014 0.000 0.293 171 Y C 2.537 178.364 175.900 -0.121 0.000 1.129 171 Y CA 1.349 59.431 58.100 -0.030 0.000 1.201 171 Y CB -0.791 37.716 38.460 0.077 0.000 0.999 171 Y HN 0.210 nan 8.280 nan 0.000 0.541 172 E N 0.799 121.037 120.200 0.063 0.000 2.051 172 E HA -0.183 4.163 4.350 -0.008 0.000 0.192 172 E C 1.998 178.508 176.600 -0.150 0.000 0.991 172 E CA 1.128 57.532 56.400 0.007 0.000 0.799 172 E CB -0.244 29.525 29.700 0.115 0.000 0.748 172 E HN 0.451 nan 8.360 nan 0.000 0.449 173 L N 0.792 121.875 121.223 -0.232 0.000 2.046 173 L HA -0.201 4.134 4.340 -0.008 0.000 0.208 173 L C 2.828 179.247 176.870 -0.753 0.000 1.077 173 L CA 1.474 56.076 54.840 -0.397 0.000 0.747 173 L CB -0.490 41.398 42.059 -0.287 0.000 0.896 173 L HN 0.169 nan 8.230 nan 0.000 0.432 174 K N 0.529 120.371 120.400 -0.929 0.000 2.026 174 K HA -0.245 4.070 4.320 -0.008 0.000 0.208 174 K C 1.916 178.089 176.600 -0.711 0.000 1.048 174 K CA 1.970 57.522 56.287 -1.225 0.000 0.929 174 K CB -0.051 32.005 32.500 -0.741 0.000 0.713 174 K HN 0.144 nan 8.250 nan 0.000 0.439 175 N N 0.186 118.652 118.700 -0.389 0.000 2.069 175 N HA -0.160 4.576 4.740 -0.008 0.000 0.191 175 N C 1.592 176.972 175.510 -0.217 0.000 1.031 175 N CA 1.769 54.683 53.050 -0.225 0.000 0.852 175 N CB 0.032 38.452 38.487 -0.111 0.000 1.018 175 N HN 0.202 nan 8.380 nan 0.000 0.423 176 V N -2.467 117.306 119.914 -0.235 0.000 3.461 176 V HA 0.126 4.242 4.120 -0.008 0.000 0.267 176 V C 1.219 177.225 176.094 -0.147 0.000 1.186 176 V CA 1.474 63.692 62.300 -0.136 0.000 1.154 176 V CB -0.802 30.960 31.823 -0.103 0.000 0.802 176 V HN 0.435 nan 8.190 nan 0.000 0.474 177 T N -2.509 111.857 114.554 -0.314 0.000 3.176 177 T HA 0.242 4.588 4.350 -0.008 0.000 0.263 177 T C 0.792 175.348 174.700 -0.239 0.000 1.021 177 T CA 0.274 62.195 62.100 -0.298 0.000 0.905 177 T CB -0.771 67.770 68.868 -0.545 0.000 1.057 177 T HN 0.590 nan 8.240 nan 0.000 0.558 178 N N 2.858 121.449 118.700 -0.183 0.000 2.738 178 N HA -0.230 4.505 4.740 -0.008 0.000 0.249 178 N C -0.538 174.883 175.510 -0.148 0.000 1.047 178 N CA 0.859 53.839 53.050 -0.116 0.000 0.707 178 N CB -2.214 36.252 38.487 -0.034 0.000 0.937 178 N HN 0.585 nan 8.380 nan 0.000 0.545 179 N N -0.313 118.233 118.700 -0.257 0.000 2.756 179 N HA -0.242 4.494 4.740 -0.008 0.000 0.248 179 N C -0.677 174.728 175.510 -0.175 0.000 1.062 179 N CA 1.232 54.142 53.050 -0.232 0.000 0.696 179 N CB -1.867 36.578 38.487 -0.070 0.000 0.946 179 N HN 0.601 nan 8.380 nan 0.000 0.548 180 F N -1.369 118.377 119.950 -0.340 0.000 2.829 180 F HA -0.254 4.273 4.527 -0.001 0.000 0.237 180 F C 0.807 176.455 175.800 -0.254 0.000 1.017 180 F CA 0.607 58.226 58.000 -0.634 0.000 0.882 180 F CB -0.807 37.754 39.000 -0.730 0.000 0.795 180 F HN 0.145 nan 8.300 nan 0.000 0.848 181 D N 2.051 122.472 120.400 0.035 0.000 2.389 181 D HA -0.031 4.604 4.640 -0.008 0.000 0.263 181 D C 1.298 177.772 176.300 0.290 0.000 1.255 181 D CA 0.370 54.455 54.000 0.141 0.000 0.914 181 D CB 0.656 41.509 40.800 0.089 0.000 1.116 181 D HN 0.463 nan 8.370 nan 0.000 0.502 182 E N 3.231 123.587 120.200 0.261 0.000 2.274 182 E HA -0.072 4.273 4.350 -0.008 0.000 0.194 182 E C 0.401 177.088 176.600 0.145 0.000 0.996 182 E CA 0.386 56.938 56.400 0.254 0.000 0.840 182 E CB 0.275 30.082 29.700 0.178 0.000 0.772 182 E HN 0.473 nan 8.360 nan 0.000 0.491 183 R N 1.767 122.339 120.500 0.120 0.000 2.679 183 R HA 0.084 4.419 4.340 -0.008 0.000 0.268 183 R C -2.279 174.068 176.300 0.077 0.000 1.044 183 R CA -1.400 54.748 56.100 0.081 0.000 1.105 183 R CB -0.385 29.957 30.300 0.070 0.000 0.989 183 R HN -0.078 nan 8.270 nan 0.000 0.447 184 P HA -0.028 nan 4.420 nan 0.000 0.270 184 P C 0.705 178.039 177.300 0.056 0.000 1.223 184 P CA 0.037 63.163 63.100 0.044 0.000 0.785 184 P CB 0.481 32.200 31.700 0.032 0.000 0.923 185 I N 0.828 121.432 120.570 0.057 0.000 2.151 185 I HA -0.309 3.856 4.170 -0.008 0.000 0.243 185 I C 2.177 178.330 176.117 0.059 0.000 1.080 185 I CA 2.489 63.829 61.300 0.067 0.000 1.339 185 I CB -0.729 37.316 38.000 0.075 0.000 1.039 185 I HN 0.426 nan 8.210 nan 0.000 0.409 186 S N -0.458 115.272 115.700 0.050 0.000 2.493 186 S HA -0.111 4.354 4.470 -0.008 0.000 0.243 186 S C 1.603 176.227 174.600 0.040 0.000 0.991 186 S CA 0.945 59.171 58.200 0.044 0.000 0.957 186 S CB -0.276 62.947 63.200 0.038 0.000 0.756 186 S HN 0.330 nan 8.310 nan 0.000 0.521 187 V N 0.238 120.176 119.914 0.041 0.000 3.528 187 V HA 0.521 4.636 4.120 -0.008 0.000 0.294 187 V C 1.383 177.500 176.094 0.039 0.000 1.404 187 V CA 0.645 62.967 62.300 0.037 0.000 1.065 187 V CB -0.058 31.786 31.823 0.035 0.000 0.904 187 V HN 0.768 nan 8.190 nan 0.000 0.435 188 G N -0.671 108.156 108.800 0.046 0.000 2.179 188 G HA2 -0.142 3.813 3.960 -0.008 0.000 0.220 188 G HA3 -0.142 3.813 3.960 -0.008 0.000 0.220 188 G C 0.577 175.511 174.900 0.057 0.000 0.990 188 G CA 0.140 45.267 45.100 0.045 0.000 0.646 188 G HN 0.975 nan 8.290 nan 0.000 0.517 189 G N -0.321 108.520 108.800 0.068 0.000 2.543 189 G HA2 0.505 4.461 3.960 -0.008 0.000 0.267 189 G HA3 0.505 4.461 3.960 -0.008 0.000 0.267 189 G C 0.470 175.436 174.900 0.111 0.000 1.406 189 G CA 0.337 45.489 45.100 0.088 0.000 1.048 189 G HN 0.224 nan 8.290 nan 0.000 0.548 190 N N -1.536 117.257 118.700 0.154 0.000 2.171 190 N HA 0.118 4.854 4.740 -0.008 0.000 0.212 190 N C 0.283 175.912 175.510 0.200 0.000 1.184 190 N CA -0.191 52.970 53.050 0.185 0.000 0.888 190 N CB 0.928 39.540 38.487 0.209 0.000 1.038 190 N HN 0.352 nan 8.380 nan 0.000 0.517 191 K N 1.136 121.619 120.400 0.137 0.000 2.339 191 K HA 0.171 4.486 4.320 -0.008 0.000 0.286 191 K C 0.520 177.103 176.600 -0.028 0.000 1.050 191 K CA 0.150 56.417 56.287 -0.033 0.000 0.956 191 K CB 0.478 32.940 32.500 -0.063 0.000 0.990 191 K HN 0.027 nan 8.250 nan 0.000 0.475 192 M N 2.082 121.641 119.600 -0.068 0.000 2.571 192 M HA 0.237 4.713 4.480 -0.008 0.000 0.259 192 M C 0.748 177.018 176.300 -0.051 0.000 1.205 192 M CA -0.000 55.287 55.300 -0.022 0.000 1.138 192 M CB 1.239 33.851 32.600 0.021 0.000 1.329 192 M HN 0.790 nan 8.290 nan 0.000 0.503 193 G N 0.626 109.365 108.800 -0.101 0.000 2.328 193 G HA2 0.399 4.355 3.960 -0.008 0.000 0.295 193 G HA3 0.399 4.355 3.960 -0.008 0.000 0.295 193 G C -2.032 172.799 174.900 -0.115 0.000 1.413 193 G CA -0.750 44.297 45.100 -0.088 0.000 0.817 193 G HN 0.097 nan 8.290 nan 0.000 0.546 194 E N -0.855 119.297 120.200 -0.079 0.000 2.191 194 E HA 0.571 4.916 4.350 -0.008 0.000 0.263 194 E C 0.224 176.799 176.600 -0.042 0.000 0.881 194 E CA -0.321 56.038 56.400 -0.068 0.000 0.757 194 E CB 1.961 31.625 29.700 -0.060 0.000 1.147 194 E HN 0.789 nan 8.360 nan 0.000 0.414 195 G N 1.863 110.653 108.800 -0.017 0.000 4.912 195 G HA2 0.449 4.405 3.960 -0.008 0.000 0.307 195 G HA3 0.449 4.405 3.960 -0.008 0.000 0.307 195 G C 0.931 175.865 174.900 0.057 0.000 1.381 195 G CA -0.017 45.095 45.100 0.020 0.000 1.057 195 G HN 0.771 nan 8.290 nan 0.000 0.593 196 G N 0.734 109.508 108.800 -0.044 0.000 3.019 196 G HA2 -0.424 3.532 3.960 -0.008 0.000 0.231 196 G HA3 -0.424 3.532 3.960 -0.008 0.000 0.231 196 G C 0.953 175.660 174.900 -0.322 0.000 1.225 196 G CA 1.142 46.117 45.100 -0.209 0.000 0.845 196 G HN 0.566 nan 8.290 nan 0.000 0.527 197 F N 2.737 122.694 119.950 0.012 0.000 2.639 197 F HA 0.530 5.051 4.527 -0.009 0.000 0.300 197 F C 1.466 177.286 175.800 0.033 0.000 1.109 197 F CA 0.824 58.841 58.000 0.028 0.000 1.335 197 F CB 0.881 39.909 39.000 0.046 0.000 1.014 197 F HN 0.769 nan 8.300 nan 0.000 0.537 198 G N -0.578 108.292 108.800 0.116 0.000 2.359 198 G HA2 0.229 4.184 3.960 -0.008 0.000 0.314 198 G HA3 0.229 4.184 3.960 -0.008 0.000 0.314 198 G C -1.781 173.137 174.900 0.030 0.000 1.364 198 G CA -1.188 43.960 45.100 0.080 0.000 0.978 198 G HN -0.142 nan 8.290 nan 0.000 0.615 199 V N -0.313 119.597 119.914 -0.008 0.000 2.617 199 V HA 0.631 4.746 4.120 -0.008 0.000 0.298 199 V C 0.540 176.503 176.094 -0.218 0.000 1.048 199 V CA -0.700 61.499 62.300 -0.167 0.000 0.964 199 V CB 1.564 33.202 31.823 -0.308 0.000 1.004 199 V HN 0.813 nan 8.190 nan 0.000 0.466 200 V N 4.560 124.303 119.914 -0.286 0.000 2.398 200 V HA 0.472 4.587 4.120 -0.008 0.000 0.286 200 V C -0.903 175.029 176.094 -0.271 0.000 1.026 200 V CA -0.600 61.610 62.300 -0.150 0.000 0.868 200 V CB 0.864 32.656 31.823 -0.053 0.000 0.982 200 V HN 0.727 nan 8.190 nan 0.000 0.443 201 Y N 2.271 122.630 120.300 0.097 0.000 2.468 201 Y HA 0.495 5.042 4.550 -0.004 0.000 0.342 201 Y C 0.311 176.218 175.900 0.012 0.000 1.021 201 Y CA -0.975 57.170 58.100 0.075 0.000 1.079 201 Y CB 1.699 40.238 38.460 0.132 0.000 1.226 201 Y HN 0.460 nan 8.280 nan 0.000 0.460 202 K N 1.413 121.879 120.400 0.111 0.000 2.297 202 K HA 0.555 4.870 4.320 -0.008 0.000 0.286 202 K C -0.185 176.284 176.600 -0.217 0.000 1.053 202 K CA -0.172 56.038 56.287 -0.128 0.000 0.940 202 K CB 0.377 32.742 32.500 -0.225 0.000 1.019 202 K HN 0.955 nan 8.250 nan 0.000 0.475 203 G N 2.745 111.338 108.800 -0.345 0.000 2.481 203 G HA2 0.437 4.393 3.960 -0.008 0.000 0.315 203 G HA3 0.437 4.393 3.960 -0.008 0.000 0.315 203 G C -1.766 172.827 174.900 -0.513 0.000 1.231 203 G CA -0.592 44.309 45.100 -0.333 0.000 0.968 203 G HN 0.545 nan 8.290 nan 0.000 0.482 204 Y N 0.936 121.163 120.300 -0.122 0.000 2.575 204 Y HA 0.432 4.975 4.550 -0.012 0.000 0.326 204 Y C -0.071 175.789 175.900 -0.066 0.000 0.979 204 Y CA -0.746 57.296 58.100 -0.097 0.000 1.286 204 Y CB 1.934 40.339 38.460 -0.092 0.000 1.093 204 Y HN 0.270 nan 8.280 nan 0.000 0.501 205 V N 4.107 124.055 119.914 0.057 0.000 2.384 205 V HA 0.380 4.495 4.120 -0.008 0.000 0.287 205 V C 0.075 176.220 176.094 0.086 0.000 1.020 205 V CA -1.041 61.303 62.300 0.073 0.000 0.850 205 V CB 0.800 32.679 31.823 0.094 0.000 0.987 205 V HN 0.962 nan 8.190 nan 0.000 0.436 206 N N 3.624 122.369 118.700 0.076 0.000 1.258 206 N HA -0.251 4.485 4.740 -0.008 0.000 0.141 206 N C 0.320 175.861 175.510 0.052 0.000 0.811 206 N CA 1.502 54.585 53.050 0.055 0.000 0.960 206 N CB -0.663 37.855 38.487 0.051 0.000 1.205 206 N HN 0.755 nan 8.380 nan 0.000 0.527 207 N N 1.802 120.529 118.700 0.045 0.000 3.025 207 N HA 0.386 5.121 4.740 -0.008 0.000 0.315 207 N C -1.351 174.193 175.510 0.057 0.000 1.511 207 N CA 0.298 53.376 53.050 0.046 0.000 1.097 207 N CB 0.136 38.641 38.487 0.030 0.000 1.395 207 N HN 0.345 nan 8.380 nan 0.000 0.511 208 T N -0.939 113.657 114.554 0.070 0.000 3.193 208 T HA 0.261 4.606 4.350 -0.008 0.000 0.332 208 T C -0.467 174.236 174.700 0.005 0.000 1.208 208 T CA -0.594 61.537 62.100 0.052 0.000 1.080 208 T CB 1.566 70.468 68.868 0.056 0.000 1.180 208 T HN -0.072 nan 8.240 nan 0.000 0.469 209 T N 2.682 117.196 114.554 -0.067 0.000 2.806 209 T HA 0.682 5.028 4.350 -0.008 0.000 0.290 209 T C 0.407 175.000 174.700 -0.179 0.000 0.966 209 T CA -0.660 61.244 62.100 -0.326 0.000 1.060 209 T CB 0.924 69.425 68.868 -0.611 0.000 0.927 209 T HN 0.704 nan 8.240 nan 0.000 0.485 210 V N -0.469 119.316 119.914 -0.216 0.000 3.102 210 V HA 1.008 5.123 4.120 -0.008 0.000 0.312 210 V C -0.652 175.446 176.094 0.006 0.000 1.135 210 V CA -1.657 60.627 62.300 -0.028 0.000 1.022 210 V CB 1.690 33.483 31.823 -0.049 0.000 1.056 210 V HN 1.010 nan 8.190 nan 0.000 0.436 211 A N 1.942 124.853 122.820 0.151 0.000 2.258 211 A HA 0.807 5.123 4.320 -0.008 0.000 0.316 211 A C -0.578 177.139 177.584 0.222 0.000 1.279 211 A CA -0.595 51.557 52.037 0.192 0.000 0.876 211 A CB 1.012 20.147 19.000 0.225 0.000 1.170 211 A HN 1.328 nan 8.150 nan 0.000 0.520 212 V N 3.272 123.301 119.914 0.193 0.000 2.347 212 V HA 0.327 4.442 4.120 -0.008 0.000 0.280 212 V C 0.283 176.572 176.094 0.325 0.000 1.021 212 V CA -0.597 61.835 62.300 0.219 0.000 0.847 212 V CB 1.251 33.175 31.823 0.168 0.000 0.990 212 V HN 0.885 nan 8.190 nan 0.000 0.444 213 K N 4.751 125.351 120.400 0.332 0.000 2.253 213 K HA 0.357 4.672 4.320 -0.008 0.000 0.277 213 K C -0.169 176.591 176.600 0.267 0.000 1.053 213 K CA -0.513 55.953 56.287 0.299 0.000 0.892 213 K CB 0.628 33.331 32.500 0.338 0.000 1.102 213 K HN 0.619 nan 8.250 nan 0.000 0.469 214 K N 6.921 127.469 120.400 0.248 0.000 2.266 214 K HA 0.192 4.508 4.320 -0.008 0.000 0.274 214 K C -0.230 176.430 176.600 0.100 0.000 1.090 214 K CA -0.505 55.855 56.287 0.121 0.000 0.925 214 K CB 0.382 32.825 32.500 -0.096 0.000 1.225 214 K HN 0.605 nan 8.250 nan 0.000 0.458 228 Q N 0.818 120.664 119.800 0.076 0.000 2.016 228 Q HA -0.061 4.275 4.340 -0.008 0.000 0.200 228 Q C 0.952 176.983 176.000 0.052 0.000 0.978 228 Q CA 1.976 57.815 55.803 0.060 0.000 0.833 228 Q CB 0.052 28.812 28.738 0.038 0.000 0.895 228 Q HN 0.462 nan 8.270 nan 0.000 0.427 229 Q N -0.592 119.229 119.800 0.035 0.000 2.415 229 Q HA -0.013 4.323 4.340 -0.008 0.000 0.206 229 Q C 0.980 176.967 176.000 -0.021 0.000 0.946 229 Q CA 0.107 55.884 55.803 -0.044 0.000 0.951 229 Q CB 0.129 28.780 28.738 -0.145 0.000 1.026 229 Q HN 0.394 nan 8.270 nan 0.000 0.510 230 F N 0.194 120.091 119.950 -0.089 0.000 2.188 230 F HA -0.033 4.489 4.527 -0.008 0.000 0.289 230 F C 1.475 177.212 175.800 -0.105 0.000 1.082 230 F CA 0.926 58.876 58.000 -0.083 0.000 1.282 230 F CB 0.323 39.294 39.000 -0.048 0.000 1.060 230 F HN 0.010 nan 8.300 nan 0.000 0.493 231 D N 0.286 120.640 120.400 -0.077 0.000 2.310 231 D HA -0.162 4.474 4.640 -0.008 0.000 0.212 231 D C 1.941 178.130 176.300 -0.186 0.000 0.965 231 D CA 0.944 54.823 54.000 -0.202 0.000 0.879 231 D CB -0.133 40.656 40.800 -0.018 0.000 0.921 231 D HN 0.429 nan 8.370 nan 0.000 0.510 232 Q N 1.415 121.138 119.800 -0.129 0.000 2.046 232 Q HA -0.143 4.192 4.340 -0.008 0.000 0.200 232 Q C 1.835 177.754 176.000 -0.135 0.000 0.975 232 Q CA 1.407 57.150 55.803 -0.101 0.000 0.836 232 Q CB -0.104 28.591 28.738 -0.071 0.000 0.896 232 Q HN 0.185 nan 8.270 nan 0.000 0.428 233 E N -0.046 120.037 120.200 -0.195 0.000 2.058 233 E HA -0.171 4.175 4.350 -0.008 0.000 0.194 233 E C 1.935 178.374 176.600 -0.268 0.000 0.997 233 E CA 1.591 57.868 56.400 -0.206 0.000 0.801 233 E CB -0.205 29.370 29.700 -0.207 0.000 0.746 233 E HN 0.534 nan 8.360 nan 0.000 0.450 234 I N 0.985 121.316 120.570 -0.398 0.000 2.700 234 I HA -0.226 3.940 4.170 -0.008 0.000 0.261 234 I C 2.483 178.518 176.117 -0.136 0.000 1.219 234 I CA 0.769 61.845 61.300 -0.373 0.000 1.463 234 I CB -0.269 37.383 38.000 -0.579 0.000 1.092 234 I HN 0.050 nan 8.210 nan 0.000 0.452 235 K N 1.547 121.873 120.400 -0.124 0.000 1.991 235 K HA -0.090 4.225 4.320 -0.008 0.000 0.208 235 K C 2.182 178.780 176.600 -0.003 0.000 1.038 235 K CA 1.286 57.549 56.287 -0.040 0.000 0.943 235 K CB -0.063 32.416 32.500 -0.035 0.000 0.736 235 K HN 0.045 nan 8.250 nan 0.000 0.440 236 V N 2.161 122.065 119.914 -0.016 0.000 2.250 236 V HA -0.346 3.769 4.120 -0.008 0.000 0.250 236 V C 2.566 178.597 176.094 -0.105 0.000 1.060 236 V CA 1.938 64.219 62.300 -0.032 0.000 1.030 236 V CB -0.488 31.308 31.823 -0.045 0.000 0.643 236 V HN 0.462 nan 8.190 nan 0.000 0.445 237 M N -0.487 119.038 119.600 -0.126 0.000 2.296 237 M HA -0.066 4.410 4.480 -0.008 0.000 0.265 237 M C 2.367 178.756 176.300 0.148 0.000 1.064 237 M CA 1.893 57.123 55.300 -0.116 0.000 1.109 237 M CB -1.433 31.023 32.600 -0.240 0.000 1.396 237 M HN 0.455 nan 8.290 nan 0.000 0.430 238 A N 0.577 123.529 122.820 0.221 0.000 1.877 238 A HA -0.204 4.111 4.320 -0.008 0.000 0.216 238 A C 2.350 179.982 177.584 0.080 0.000 1.186 238 A CA 2.091 54.248 52.037 0.200 0.000 0.620 238 A CB -0.522 18.549 19.000 0.119 0.000 0.822 238 A HN 0.489 nan 8.150 nan 0.000 0.443 239 K N -1.072 119.370 120.400 0.069 0.000 2.098 239 K HA -0.031 4.284 4.320 -0.008 0.000 0.203 239 K C -0.019 176.663 176.600 0.137 0.000 1.051 239 K CA 1.077 57.416 56.287 0.087 0.000 0.957 239 K CB -0.143 32.416 32.500 0.099 0.000 0.738 239 K HN 0.417 nan 8.250 nan 0.000 0.447 240 C N 3.062 122.398 119.300 0.061 0.000 2.262 240 C HA 0.313 4.768 4.460 -0.008 0.000 0.413 240 C C -0.731 174.243 174.990 -0.026 0.000 1.019 240 C CA -0.641 58.454 59.018 0.129 0.000 1.320 240 C CB -1.440 26.234 27.740 -0.111 0.000 1.657 240 C HN 0.383 nan 8.230 nan 0.000 0.510 241 Q N 2.139 121.922 119.800 -0.029 0.000 2.333 241 Q HA 0.485 4.820 4.340 -0.008 0.000 0.268 241 Q C -0.418 175.332 176.000 -0.416 0.000 1.007 241 Q CA -0.195 55.512 55.803 -0.160 0.000 0.810 241 Q CB 2.239 30.951 28.738 -0.044 0.000 1.264 241 Q HN 0.797 nan 8.270 nan 0.000 0.452 242 H N 1.064 119.809 119.070 -0.542 0.000 3.046 242 H HA 0.022 4.574 4.556 -0.008 0.000 0.361 242 H C 0.122 175.277 175.328 -0.288 0.000 1.235 242 H CA -0.227 55.456 56.048 -0.610 0.000 1.146 242 H CB 2.119 31.219 29.762 -1.103 0.000 1.859 242 H HN 0.773 nan 8.280 nan 0.000 0.548 243 E N 2.403 122.214 120.200 -0.649 0.000 2.219 243 E HA -0.201 4.145 4.350 -0.008 0.000 0.198 243 E C -0.201 176.353 176.600 -0.077 0.000 0.998 243 E CA 2.178 58.380 56.400 -0.330 0.000 0.818 243 E CB 0.007 29.476 29.700 -0.386 0.000 0.741 243 E HN 0.583 nan 8.360 nan 0.000 0.477 244 N N -0.818 117.980 118.700 0.163 0.000 2.328 244 N HA 0.229 4.965 4.740 -0.008 0.000 0.247 244 N C -1.527 174.052 175.510 0.115 0.000 1.165 244 N CA -0.299 52.837 53.050 0.143 0.000 0.873 244 N CB 0.716 39.294 38.487 0.152 0.000 1.125 244 N HN 0.007 nan 8.380 nan 0.000 0.513 245 L N 0.811 122.097 121.223 0.105 0.000 2.381 245 L HA 0.427 4.762 4.340 -0.008 0.000 0.268 245 L C -0.207 176.736 176.870 0.121 0.000 0.997 245 L CA -1.466 53.471 54.840 0.162 0.000 0.818 245 L CB 1.756 43.882 42.059 0.112 0.000 1.310 245 L HN -0.050 nan 8.230 nan 0.000 0.416 246 V N -0.176 119.860 119.914 0.203 0.000 2.585 246 V HA 0.289 4.405 4.120 -0.008 0.000 0.296 246 V C 0.210 176.379 176.094 0.124 0.000 1.035 246 V CA -0.472 61.917 62.300 0.149 0.000 1.084 246 V CB 0.619 32.523 31.823 0.136 0.000 0.953 246 V HN 0.887 nan 8.190 nan 0.000 0.483 247 E N 3.611 123.876 120.200 0.109 0.000 2.259 247 E HA 0.405 4.751 4.350 -0.008 0.000 0.281 247 E C -0.730 175.945 176.600 0.126 0.000 1.027 247 E CA -0.969 55.486 56.400 0.091 0.000 0.838 247 E CB 1.592 31.338 29.700 0.076 0.000 1.066 247 E HN 0.836 nan 8.360 nan 0.000 0.401 248 L N 5.290 126.514 121.223 0.002 0.000 2.380 248 L HA 0.122 4.458 4.340 -0.008 0.000 0.273 248 L C 0.217 177.032 176.870 -0.092 0.000 1.138 248 L CA 0.493 55.171 54.840 -0.269 0.000 0.832 248 L CB 0.770 42.432 42.059 -0.662 0.000 1.124 248 L HN 0.797 nan 8.230 nan 0.000 0.454 249 L N 4.071 125.260 121.223 -0.056 0.000 2.357 249 L HA 0.471 4.806 4.340 -0.008 0.000 0.211 249 L C 1.005 178.050 176.870 0.292 0.000 1.075 249 L CA 0.508 55.458 54.840 0.185 0.000 0.830 249 L CB -0.131 42.056 42.059 0.213 0.000 0.996 249 L HN 0.850 nan 8.230 nan 0.000 0.467 250 G N -0.525 108.360 108.800 0.141 0.000 2.348 250 G HA2 0.387 4.342 3.960 -0.008 0.000 0.296 250 G HA3 0.387 4.342 3.960 -0.008 0.000 0.296 250 G C -1.946 173.121 174.900 0.279 0.000 1.258 250 G CA -0.236 45.041 45.100 0.294 0.000 0.868 250 G HN -0.045 nan 8.290 nan 0.000 0.488 251 F N -1.852 118.226 119.950 0.213 0.000 2.741 251 F HA 0.882 5.404 4.527 -0.007 0.000 0.313 251 F C -0.645 175.319 175.800 0.273 0.000 1.153 251 F CA -1.097 57.016 58.000 0.188 0.000 0.931 251 F CB 1.676 40.761 39.000 0.141 0.000 1.335 251 F HN 0.825 nan 8.300 nan 0.000 0.460 252 S N 0.067 116.020 115.700 0.421 0.000 2.672 252 S HA 0.614 5.079 4.470 -0.008 0.000 0.291 252 S C -0.638 174.125 174.600 0.272 0.000 1.145 252 S CA -0.183 58.180 58.200 0.272 0.000 1.013 252 S CB 1.571 64.915 63.200 0.241 0.000 1.017 252 S HN 0.751 nan 8.310 nan 0.000 0.487 253 S N 2.336 118.169 115.700 0.222 0.000 2.539 253 S HA 0.104 4.569 4.470 -0.008 0.000 0.226 253 S C -0.341 174.258 174.600 -0.001 0.000 1.054 253 S CA -0.118 58.137 58.200 0.092 0.000 0.910 253 S CB -0.100 63.224 63.200 0.206 0.000 0.818 253 S HN 0.937 nan 8.310 nan 0.000 0.490 254 D N 2.427 122.846 120.400 0.033 0.000 2.346 254 D HA 0.443 5.078 4.640 -0.008 0.000 0.260 254 D C 0.666 176.883 176.300 -0.139 0.000 1.252 254 D CA 0.142 54.138 54.000 -0.007 0.000 0.895 254 D CB -0.453 40.385 40.800 0.063 0.000 1.097 254 D HN 0.252 nan 8.370 nan 0.000 0.489 255 G N 2.461 111.146 108.800 -0.191 0.000 3.350 255 G HA2 -0.098 3.858 3.960 -0.008 0.000 0.646 255 G HA3 -0.098 3.858 3.960 -0.008 0.000 0.646 255 G C 0.161 174.644 174.900 -0.696 0.000 0.929 255 G CA 0.075 44.992 45.100 -0.305 0.000 1.073 255 G HN 0.723 nan 8.290 nan 0.000 0.543 256 D N 0.547 120.599 120.400 -0.579 0.000 3.169 256 D HA -0.132 4.503 4.640 -0.008 0.000 0.230 256 D C 0.275 176.244 176.300 -0.552 0.000 0.992 256 D CA 2.107 55.694 54.000 -0.689 0.000 2.072 256 D CB -1.144 38.957 40.800 -1.164 0.000 1.268 256 D HN 0.869 nan 8.370 nan 0.000 0.574 257 D N -0.245 119.757 120.400 -0.662 0.000 2.717 257 D HA 0.305 4.940 4.640 -0.008 0.000 0.223 257 D C -0.598 175.609 176.300 -0.156 0.000 1.240 257 D CA -0.634 53.205 54.000 -0.268 0.000 0.801 257 D CB 1.585 42.330 40.800 -0.091 0.000 1.556 257 D HN -0.065 nan 8.370 nan 0.000 0.462 258 L N 0.896 122.020 121.223 -0.165 0.000 2.397 258 L HA 0.373 4.708 4.340 -0.008 0.000 0.271 258 L C 0.254 177.152 176.870 0.048 0.000 1.148 258 L CA -0.158 54.556 54.840 -0.209 0.000 0.825 258 L CB 0.409 42.106 42.059 -0.603 0.000 1.117 258 L HN 0.495 nan 8.230 nan 0.000 0.456 259 C N 4.111 123.525 119.300 0.191 0.000 2.535 259 C HA 0.622 5.078 4.460 -0.008 0.000 0.319 259 C C 0.014 175.198 174.990 0.323 0.000 1.171 259 C CA -0.916 58.256 59.018 0.257 0.000 1.394 259 C CB 1.676 29.552 27.740 0.227 0.000 1.990 259 C HN 0.598 nan 8.230 nan 0.000 0.466 260 L N 3.149 124.512 121.223 0.233 0.000 2.322 260 L HA 0.776 5.111 4.340 -0.008 0.000 0.281 260 L C -0.676 176.130 176.870 -0.107 0.000 1.014 260 L CA -0.526 54.334 54.840 0.033 0.000 0.815 260 L CB 1.613 43.659 42.059 -0.022 0.000 1.247 260 L HN 0.358 nan 8.230 nan 0.000 0.421 261 V N 3.061 122.801 119.914 -0.291 0.000 2.448 261 V HA 0.473 4.589 4.120 -0.008 0.000 0.295 261 V C -0.931 174.977 176.094 -0.311 0.000 1.025 261 V CA -0.642 61.534 62.300 -0.206 0.000 0.859 261 V CB 1.413 33.090 31.823 -0.244 0.000 0.988 261 V HN 0.453 nan 8.190 nan 0.000 0.431 262 Y N 1.772 122.087 120.300 0.025 0.000 2.562 262 Y HA 0.590 5.134 4.550 -0.010 0.000 0.343 262 Y C 0.273 176.208 175.900 0.059 0.000 1.025 262 Y CA -1.340 56.782 58.100 0.037 0.000 1.082 262 Y CB 1.679 40.160 38.460 0.036 0.000 1.264 262 Y HN 0.361 nan 8.280 nan 0.000 0.478 263 V N 2.117 122.168 119.914 0.229 0.000 2.644 263 V HA -0.217 3.898 4.120 -0.008 0.000 0.305 263 V C -0.378 175.817 176.094 0.169 0.000 1.053 263 V CA 0.156 62.556 62.300 0.167 0.000 1.186 263 V CB -0.553 31.339 31.823 0.116 0.000 0.895 263 V HN 0.663 nan 8.190 nan 0.000 0.490 264 Y N 6.182 126.498 120.300 0.027 0.000 2.316 264 Y HA 0.467 5.016 4.550 -0.002 0.000 0.331 264 Y C 0.151 176.035 175.900 -0.027 0.000 1.083 264 Y CA -0.836 57.258 58.100 -0.010 0.000 1.206 264 Y CB 0.979 39.413 38.460 -0.044 0.000 1.195 264 Y HN 0.507 nan 8.280 nan 0.000 0.497 265 M N 9.396 128.564 119.600 -0.719 0.000 2.055 265 M HA 0.251 4.727 4.480 -0.008 0.000 0.346 265 M C -2.135 173.647 176.300 -0.863 0.000 1.074 265 M CA -2.709 52.238 55.300 -0.589 0.000 1.009 265 M CB 0.775 33.176 32.600 -0.333 0.000 1.423 265 M HN 0.497 nan 8.290 nan 0.000 0.410 266 P HA 0.004 nan 4.420 nan 0.000 0.233 266 P C 0.577 177.702 177.300 -0.292 0.000 1.167 266 P CA 0.977 63.814 63.100 -0.439 0.000 0.770 266 P CB 0.323 31.967 31.700 -0.093 0.000 0.837 267 N N -0.481 118.000 118.700 -0.366 0.000 2.268 267 N HA 0.118 4.854 4.740 -0.008 0.000 0.204 267 N C 1.216 176.611 175.510 -0.192 0.000 1.124 267 N CA 0.835 53.685 53.050 -0.334 0.000 0.838 267 N CB 0.445 38.486 38.487 -0.744 0.000 0.994 267 N HN 0.095 nan 8.380 nan 0.000 0.489 268 G N 1.180 109.860 108.800 -0.200 0.000 2.547 268 G HA2 -0.302 3.654 3.960 -0.008 0.000 0.271 268 G HA3 -0.302 3.654 3.960 -0.008 0.000 0.271 268 G C -0.127 174.712 174.900 -0.101 0.000 1.209 268 G CA 0.198 45.221 45.100 -0.129 0.000 0.959 268 G HN 0.483 nan 8.290 nan 0.000 0.563 269 S N -0.634 115.033 115.700 -0.055 0.000 2.608 269 S HA 0.612 5.078 4.470 -0.008 0.000 0.291 269 S C 1.251 175.848 174.600 -0.005 0.000 1.146 269 S CA 0.268 58.443 58.200 -0.042 0.000 1.043 269 S CB 1.938 65.112 63.200 -0.043 0.000 1.037 269 S HN 1.833 nan 8.310 nan 0.000 0.520 270 L N 2.030 123.253 121.223 -0.001 0.000 2.081 270 L HA -0.045 4.291 4.340 -0.008 0.000 0.212 270 L C 2.085 178.973 176.870 0.030 0.000 1.080 270 L CA 1.772 56.627 54.840 0.025 0.000 0.754 270 L CB -1.220 40.847 42.059 0.013 0.000 0.893 270 L HN 0.880 nan 8.230 nan 0.000 0.433 271 L N -0.250 120.984 121.223 0.019 0.000 1.978 271 L HA -0.290 4.046 4.340 -0.008 0.000 0.218 271 L C 2.101 178.992 176.870 0.035 0.000 1.075 271 L CA 2.340 57.199 54.840 0.032 0.000 0.767 271 L CB -1.063 41.011 42.059 0.024 0.000 0.890 271 L HN 0.366 nan 8.230 nan 0.000 0.434 272 D N -1.142 119.274 120.400 0.028 0.000 2.219 272 D HA -0.106 4.529 4.640 -0.008 0.000 0.205 272 D C 2.249 178.577 176.300 0.048 0.000 0.970 272 D CA 0.659 54.678 54.000 0.033 0.000 0.851 272 D CB -0.126 40.688 40.800 0.023 0.000 0.943 272 D HN 0.313 nan 8.370 nan 0.000 0.488 273 R N 0.236 120.772 120.500 0.060 0.000 2.153 273 R HA 0.099 4.435 4.340 -0.008 0.000 0.218 273 R C 2.416 178.755 176.300 0.065 0.000 1.072 273 R CA 0.112 56.263 56.100 0.084 0.000 0.990 273 R CB -0.559 29.823 30.300 0.137 0.000 0.889 273 R HN 0.298 nan 8.270 nan 0.000 0.452 274 L N 0.916 122.172 121.223 0.055 0.000 2.156 274 L HA -0.077 4.258 4.340 -0.008 0.000 0.208 274 L C 2.142 179.040 176.870 0.047 0.000 1.095 274 L CA 1.419 56.289 54.840 0.050 0.000 0.770 274 L CB -0.315 41.773 42.059 0.048 0.000 0.914 274 L HN 0.190 nan 8.230 nan 0.000 0.439 275 S N -2.238 113.489 115.700 0.046 0.000 2.548 275 S HA -0.053 4.413 4.470 -0.008 0.000 0.215 275 S C 1.100 175.724 174.600 0.041 0.000 0.976 275 S CA 0.050 58.276 58.200 0.042 0.000 0.908 275 S CB -0.495 62.729 63.200 0.040 0.000 0.781 275 S HN 0.450 nan 8.310 nan 0.000 0.519 276 C N 1.152 120.479 119.300 0.045 0.000 4.235 276 C HA -0.137 4.318 4.460 -0.008 0.000 0.301 276 C C 0.400 175.415 174.990 0.042 0.000 1.409 276 C CA -0.096 58.949 59.018 0.046 0.000 2.024 276 C CB -3.132 24.631 27.740 0.040 0.000 1.286 276 C HN 0.831 nan 8.230 nan 0.000 0.746 277 L N 1.633 122.881 121.223 0.042 0.000 2.490 277 L HA 0.339 4.675 4.340 -0.008 0.000 0.274 277 L C 1.012 177.905 176.870 0.039 0.000 1.201 277 L CA 1.505 56.367 54.840 0.037 0.000 0.869 277 L CB 0.256 42.335 42.059 0.033 0.000 1.123 277 L HN 0.478 nan 8.230 nan 0.000 0.484 278 D N 3.465 123.887 120.400 0.036 0.000 3.041 278 D HA -0.200 4.435 4.640 -0.008 0.000 0.220 278 D C 0.942 177.265 176.300 0.039 0.000 1.157 278 D CA 1.323 55.345 54.000 0.037 0.000 0.876 278 D CB -1.454 39.369 40.800 0.039 0.000 1.107 278 D HN 1.305 nan 8.370 nan 0.000 0.422 279 G N -0.682 108.141 108.800 0.038 0.000 2.143 279 G HA2 -0.288 3.668 3.960 -0.008 0.000 0.249 279 G HA3 -0.288 3.668 3.960 -0.008 0.000 0.249 279 G C 0.474 175.400 174.900 0.043 0.000 0.981 279 G CA 1.097 46.219 45.100 0.037 0.000 0.665 279 G HN 1.026 nan 8.290 nan 0.000 0.528 280 T N 0.199 114.784 114.554 0.052 0.000 2.926 280 T HA 0.550 4.895 4.350 -0.008 0.000 0.307 280 T C -1.488 173.244 174.700 0.053 0.000 1.059 280 T CA -0.613 61.526 62.100 0.065 0.000 1.122 280 T CB 1.825 70.746 68.868 0.089 0.000 0.972 280 T HN 0.267 nan 8.240 nan 0.000 0.545 281 P HA 0.338 nan 4.420 nan 0.000 0.275 281 P C -2.645 174.664 177.300 0.015 0.000 1.228 281 P CA -1.547 61.569 63.100 0.026 0.000 0.786 281 P CB -0.592 31.117 31.700 0.015 0.000 0.927 282 P HA 0.178 nan 4.420 nan 0.000 0.269 282 P C -0.200 177.092 177.300 -0.013 0.000 1.215 282 P CA -0.005 63.102 63.100 0.013 0.000 0.780 282 P CB 0.352 32.065 31.700 0.022 0.000 0.898 283 L N 1.261 122.475 121.223 -0.015 0.000 2.380 283 L HA 0.193 4.529 4.340 -0.008 0.000 0.273 283 L C 1.133 178.003 176.870 -0.001 0.000 1.138 283 L CA -0.384 54.422 54.840 -0.057 0.000 0.832 283 L CB 0.383 42.408 42.059 -0.057 0.000 1.124 283 L HN 0.473 nan 8.230 nan 0.000 0.454 284 S N 2.224 117.915 115.700 -0.014 0.000 2.579 284 S HA -0.051 4.414 4.470 -0.008 0.000 0.275 284 S C 0.945 175.624 174.600 0.131 0.000 1.345 284 S CA -0.605 57.636 58.200 0.069 0.000 1.031 284 S CB 0.592 63.826 63.200 0.056 0.000 0.892 284 S HN 0.870 nan 8.310 nan 0.000 0.529 285 W N 3.181 124.491 121.300 0.018 0.000 2.350 285 W HA -0.241 4.414 4.660 -0.008 0.000 0.289 285 W C 1.972 178.513 176.519 0.036 0.000 1.215 285 W CA 1.998 59.356 57.345 0.022 0.000 1.236 285 W CB -0.519 28.956 29.460 0.026 0.000 1.130 285 W HN 1.039 nan 8.180 nan 0.000 0.541 286 H N 0.442 119.460 119.070 -0.086 0.000 2.326 286 H HA -0.220 4.331 4.556 -0.008 0.000 0.301 286 H C 2.154 177.356 175.328 -0.210 0.000 1.081 286 H CA 2.130 58.077 56.048 -0.168 0.000 1.334 286 H CB -0.350 29.386 29.762 -0.044 0.000 1.385 286 H HN 0.158 nan 8.280 nan 0.000 0.504 287 M N 0.890 120.430 119.600 -0.100 0.000 2.175 287 M HA -0.081 4.394 4.480 -0.008 0.000 0.264 287 M C 2.491 178.656 176.300 -0.225 0.000 1.063 287 M CA 1.287 56.493 55.300 -0.156 0.000 1.119 287 M CB -0.158 32.361 32.600 -0.135 0.000 1.377 287 M HN 0.098 nan 8.290 nan 0.000 0.415 288 R N -1.361 118.984 120.500 -0.259 0.000 2.096 288 R HA -0.157 4.179 4.340 -0.008 0.000 0.235 288 R C 2.283 178.320 176.300 -0.439 0.000 1.127 288 R CA 1.694 57.617 56.100 -0.295 0.000 0.968 288 R CB -0.976 29.173 30.300 -0.252 0.000 0.861 288 R HN 0.438 nan 8.270 nan 0.000 0.440 289 C N 0.701 119.601 119.300 -0.668 0.000 2.425 289 C HA -0.064 4.391 4.460 -0.008 0.000 0.277 289 C C 2.345 177.132 174.990 -0.339 0.000 1.280 289 C CA 0.653 59.318 59.018 -0.588 0.000 1.744 289 C CB -0.532 26.799 27.740 -0.682 0.000 1.989 289 C HN 0.455 nan 8.230 nan 0.000 0.491 290 K N 0.548 120.752 120.400 -0.326 0.000 2.062 290 K HA -0.019 4.296 4.320 -0.008 0.000 0.205 290 K C 1.766 178.300 176.600 -0.110 0.000 1.051 290 K CA 1.185 57.348 56.287 -0.206 0.000 0.941 290 K CB -0.249 32.129 32.500 -0.204 0.000 0.719 290 K HN 0.485 nan 8.250 nan 0.000 0.440 291 I N 1.272 121.782 120.570 -0.100 0.000 2.252 291 I HA -0.266 3.900 4.170 -0.008 0.000 0.245 291 I C 2.526 178.641 176.117 -0.003 0.000 1.102 291 I CA 1.026 62.306 61.300 -0.033 0.000 1.385 291 I CB -0.340 37.649 38.000 -0.018 0.000 1.064 291 I HN 0.119 nan 8.210 nan 0.000 0.414 292 A N 0.170 122.969 122.820 -0.035 0.000 1.883 292 A HA -0.297 4.018 4.320 -0.008 0.000 0.217 292 A C 2.258 179.927 177.584 0.141 0.000 1.186 292 A CA 1.855 53.926 52.037 0.058 0.000 0.624 292 A CB -0.695 18.271 19.000 -0.057 0.000 0.822 292 A HN 0.476 nan 8.150 nan 0.000 0.444 293 Q N -0.895 118.920 119.800 0.024 0.000 2.050 293 Q HA -0.084 4.251 4.340 -0.008 0.000 0.202 293 Q C 2.286 178.290 176.000 0.006 0.000 0.980 293 Q CA 1.209 57.019 55.803 0.012 0.000 0.840 293 Q CB -0.522 28.197 28.738 -0.031 0.000 0.898 293 Q HN 0.688 nan 8.270 nan 0.000 0.424 294 G N 0.908 109.711 108.800 0.004 0.000 2.491 294 G HA2 -0.318 3.638 3.960 -0.008 0.000 0.218 294 G HA3 -0.318 3.638 3.960 -0.008 0.000 0.218 294 G C 1.493 176.395 174.900 0.004 0.000 1.180 294 G CA 1.067 46.175 45.100 0.013 0.000 0.774 294 G HN 0.445 nan 8.290 nan 0.000 0.562 295 A N 0.852 123.683 122.820 0.018 0.000 1.969 295 A HA 0.342 4.657 4.320 -0.008 0.000 0.218 295 A C 2.772 180.216 177.584 -0.235 0.000 1.169 295 A CA 2.106 54.129 52.037 -0.024 0.000 0.635 295 A CB -0.605 18.479 19.000 0.140 0.000 0.810 295 A HN 0.808 nan 8.150 nan 0.000 0.445 296 A N 0.467 123.129 122.820 -0.262 0.000 1.930 296 A HA -0.159 4.156 4.320 -0.008 0.000 0.217 296 A C 1.858 179.271 177.584 -0.285 0.000 1.175 296 A CA 1.625 53.376 52.037 -0.478 0.000 0.627 296 A CB -0.578 18.243 19.000 -0.299 0.000 0.815 296 A HN 0.526 nan 8.150 nan 0.000 0.443 297 N N 0.536 119.153 118.700 -0.140 0.000 2.149 297 N HA -0.130 4.605 4.740 -0.008 0.000 0.188 297 N C 1.789 177.172 175.510 -0.211 0.000 1.019 297 N CA 1.541 54.542 53.050 -0.082 0.000 0.857 297 N CB -0.866 37.667 38.487 0.077 0.000 0.997 297 N HN 0.482 nan 8.380 nan 0.000 0.426 298 G N 1.264 109.950 108.800 -0.190 0.000 2.421 298 G HA2 -0.154 3.801 3.960 -0.008 0.000 0.216 298 G HA3 -0.154 3.801 3.960 -0.008 0.000 0.216 298 G C 1.649 176.415 174.900 -0.223 0.000 1.171 298 G CA 0.474 45.438 45.100 -0.226 0.000 0.775 298 G HN 0.277 nan 8.290 nan 0.000 0.543 299 I N 1.040 121.429 120.570 -0.302 0.000 2.226 299 I HA -0.206 3.960 4.170 -0.008 0.000 0.245 299 I C 2.603 178.459 176.117 -0.435 0.000 1.100 299 I CA 1.430 62.478 61.300 -0.421 0.000 1.374 299 I CB -0.345 37.299 38.000 -0.594 0.000 1.057 299 I HN 0.198 nan 8.210 nan 0.000 0.413 300 N N 1.325 119.833 118.700 -0.319 0.000 2.069 300 N HA -0.291 4.444 4.740 -0.008 0.000 0.191 300 N C 1.884 177.331 175.510 -0.105 0.000 1.031 300 N CA 1.659 54.595 53.050 -0.190 0.000 0.852 300 N CB -0.408 38.001 38.487 -0.130 0.000 1.018 300 N HN 0.304 nan 8.380 nan 0.000 0.423 301 F N 0.798 120.573 119.950 -0.290 0.000 2.095 301 F HA -0.105 4.418 4.527 -0.007 0.000 0.298 301 F C 1.962 177.705 175.800 -0.096 0.000 1.104 301 F CA 1.343 59.200 58.000 -0.237 0.000 1.232 301 F CB -0.297 38.412 39.000 -0.485 0.000 0.987 301 F HN 0.077 nan 8.300 nan 0.000 0.475 302 L N -0.507 120.803 121.223 0.146 0.000 1.989 302 L HA -0.318 4.017 4.340 -0.008 0.000 0.211 302 L C 2.560 179.557 176.870 0.211 0.000 1.071 302 L CA 2.055 57.014 54.840 0.197 0.000 0.749 302 L CB -1.223 40.974 42.059 0.230 0.000 0.890 302 L HN 0.290 nan 8.230 nan 0.000 0.431 303 H N -0.873 118.185 119.070 -0.019 0.000 2.353 303 H HA -0.184 4.367 4.556 -0.008 0.000 0.300 303 H C 2.198 177.393 175.328 -0.223 0.000 1.090 303 H CA 0.970 56.968 56.048 -0.084 0.000 1.327 303 H CB 0.187 29.903 29.762 -0.077 0.000 1.383 303 H HN 0.388 nan 8.280 nan 0.000 0.508 304 E N 0.761 120.891 120.200 -0.117 0.000 2.171 304 E HA -0.141 4.205 4.350 -0.008 0.000 0.197 304 E C 0.776 177.144 176.600 -0.387 0.000 0.997 304 E CA 0.892 57.134 56.400 -0.264 0.000 0.810 304 E CB 0.110 29.652 29.700 -0.263 0.000 0.738 304 E HN 0.544 nan 8.360 nan 0.000 0.467 305 N N -0.419 118.115 118.700 -0.276 0.000 2.273 305 N HA 0.028 4.763 4.740 -0.008 0.000 0.231 305 N C -0.829 174.764 175.510 0.138 0.000 1.134 305 N CA -0.015 52.995 53.050 -0.065 0.000 0.856 305 N CB 0.630 39.070 38.487 -0.078 0.000 1.068 305 N HN 0.213 nan 8.380 nan 0.000 0.510 306 H N -0.896 118.178 119.070 0.007 0.000 2.992 306 H HA -0.135 4.416 4.556 -0.008 0.000 0.266 306 H C -0.685 174.540 175.328 -0.172 0.000 1.200 306 H CA 0.776 56.767 56.048 -0.095 0.000 1.135 306 H CB -2.045 27.628 29.762 -0.148 0.000 1.282 306 H HN 0.527 nan 8.280 nan 0.000 0.351 307 H N -0.032 119.100 119.070 0.104 0.000 2.458 307 H HA 0.530 5.082 4.556 -0.007 0.000 0.330 307 H C 0.613 176.043 175.328 0.170 0.000 1.111 307 H CA -0.411 55.718 56.048 0.135 0.000 1.245 307 H CB 1.046 30.910 29.762 0.169 0.000 1.456 307 H HN 0.112 nan 8.280 nan 0.000 0.488 308 I N 2.658 123.359 120.570 0.218 0.000 2.359 308 I HA 0.067 4.232 4.170 -0.008 0.000 0.294 308 I C 1.424 177.678 176.117 0.228 0.000 0.987 308 I CA -0.383 61.038 61.300 0.201 0.000 1.225 308 I CB 1.334 39.381 38.000 0.078 0.000 1.366 308 I HN 0.748 nan 8.210 nan 0.000 0.466 309 H N 6.908 126.074 119.070 0.159 0.000 2.307 309 H HA 0.011 4.562 4.556 -0.008 0.000 0.303 309 H C 0.893 176.237 175.328 0.026 0.000 1.073 309 H CA 1.841 57.919 56.048 0.052 0.000 1.338 309 H CB 0.444 30.182 29.762 -0.039 0.000 1.389 309 H HN 0.616 nan 8.280 nan 0.000 0.503 310 R N -0.734 119.893 120.500 0.213 0.000 3.653 310 R HA -0.160 4.176 4.340 -0.008 0.000 0.485 310 R C -0.537 175.857 176.300 0.156 0.000 0.840 310 R CA 1.145 57.325 56.100 0.134 0.000 1.409 310 R CB -1.663 28.671 30.300 0.058 0.000 2.089 310 R HN 0.347 nan 8.270 nan 0.000 0.482 311 D N 0.340 120.934 120.400 0.324 0.000 3.078 311 D HA 0.199 4.835 4.640 -0.008 0.000 0.363 311 D C -0.558 175.800 176.300 0.098 0.000 1.391 311 D CA -0.283 53.835 54.000 0.197 0.000 0.754 311 D CB 0.285 41.146 40.800 0.102 0.000 1.238 311 D HN 0.016 nan 8.370 nan 0.000 0.500 312 I N 2.620 123.165 120.570 -0.042 0.000 2.505 312 I HA 0.145 4.310 4.170 -0.008 0.000 0.287 312 I C 0.703 176.631 176.117 -0.316 0.000 1.104 312 I CA 0.531 61.663 61.300 -0.279 0.000 1.387 312 I CB -0.214 37.696 38.000 -0.149 0.000 1.404 312 I HN 0.213 nan 8.210 nan 0.000 0.528 313 K N 2.455 122.595 120.400 -0.435 0.000 2.578 313 K HA 0.353 4.668 4.320 -0.008 0.000 0.287 313 K C 0.512 176.901 176.600 -0.352 0.000 1.010 313 K CA -0.616 55.220 56.287 -0.752 0.000 0.889 313 K CB 0.890 32.552 32.500 -1.398 0.000 1.514 313 K HN 0.239 nan 8.250 nan 0.000 0.424 314 S N -0.173 115.404 115.700 -0.204 0.000 2.399 314 S HA -0.148 4.318 4.470 -0.008 0.000 0.231 314 S C 1.932 176.489 174.600 -0.072 0.000 1.022 314 S CA 0.987 59.153 58.200 -0.057 0.000 0.983 314 S CB -0.557 62.669 63.200 0.043 0.000 0.803 314 S HN 0.658 nan 8.310 nan 0.000 0.480 315 A N 1.883 124.645 122.820 -0.097 0.000 2.121 315 A HA 0.107 4.423 4.320 -0.008 0.000 0.218 315 A C 1.714 179.239 177.584 -0.099 0.000 1.154 315 A CA 1.011 53.001 52.037 -0.077 0.000 0.679 315 A CB -0.435 18.528 19.000 -0.061 0.000 0.795 315 A HN 0.558 nan 8.150 nan 0.000 0.458 316 N N -0.490 118.127 118.700 -0.139 0.000 2.235 316 N HA 0.246 4.982 4.740 -0.008 0.000 0.209 316 N C -0.554 174.870 175.510 -0.143 0.000 1.122 316 N CA 0.172 53.138 53.050 -0.139 0.000 0.845 316 N CB 0.400 38.799 38.487 -0.147 0.000 1.004 316 N HN 0.417 nan 8.380 nan 0.000 0.499 317 I N 1.773 122.276 120.570 -0.111 0.000 2.330 317 I HA 0.236 4.402 4.170 -0.008 0.000 0.286 317 I C -0.080 175.999 176.117 -0.064 0.000 1.025 317 I CA -0.358 60.894 61.300 -0.080 0.000 1.197 317 I CB 1.024 38.994 38.000 -0.051 0.000 1.358 317 I HN -0.266 nan 8.210 nan 0.000 0.467 318 L N 6.652 127.833 121.223 -0.070 0.000 2.416 318 L HA 0.579 4.914 4.340 -0.008 0.000 0.262 318 L C -0.513 176.306 176.870 -0.086 0.000 1.093 318 L CA -0.883 53.904 54.840 -0.088 0.000 0.801 318 L CB 1.328 43.320 42.059 -0.111 0.000 1.191 318 L HN 0.424 nan 8.230 nan 0.000 0.459 319 L N 1.152 122.296 121.223 -0.131 0.000 2.381 319 L HA 0.345 4.681 4.340 -0.008 0.000 0.274 319 L C -0.536 176.169 176.870 -0.275 0.000 0.988 319 L CA -0.848 53.894 54.840 -0.163 0.000 0.824 319 L CB 1.779 43.759 42.059 -0.132 0.000 1.263 319 L HN 0.596 nan 8.230 nan 0.000 0.410 320 D N 1.019 121.281 120.400 -0.230 0.000 2.478 320 D HA 0.067 4.703 4.640 -0.008 0.000 0.274 320 D C 0.806 176.921 176.300 -0.307 0.000 1.234 320 D CA -0.381 53.478 54.000 -0.234 0.000 1.069 320 D CB 0.659 41.382 40.800 -0.128 0.000 1.113 320 D HN 0.442 nan 8.370 nan 0.000 0.571 321 E N -0.807 119.275 120.200 -0.196 0.000 2.187 321 E HA -0.113 4.233 4.350 -0.008 0.000 0.199 321 E C 1.377 177.909 176.600 -0.114 0.000 1.004 321 E CA 2.179 58.487 56.400 -0.153 0.000 0.813 321 E CB -0.349 29.321 29.700 -0.050 0.000 0.736 321 E HN 0.525 nan 8.360 nan 0.000 0.468 322 A N -0.972 121.814 122.820 -0.056 0.000 2.423 322 A HA 0.260 4.576 4.320 -0.008 0.000 0.246 322 A C -0.084 177.627 177.584 0.212 0.000 1.278 322 A CA -0.383 51.705 52.037 0.084 0.000 0.903 322 A CB -0.397 18.638 19.000 0.058 0.000 0.997 322 A HN 0.290 nan 8.150 nan 0.000 0.510 323 F N -0.679 119.262 119.950 -0.015 0.000 3.057 323 F HA -0.192 4.331 4.527 -0.006 0.000 0.287 323 F C 0.597 176.380 175.800 -0.028 0.000 0.834 323 F CA 0.910 58.897 58.000 -0.022 0.000 1.147 323 F CB -2.534 36.458 39.000 -0.014 0.000 1.245 323 F HN 0.120 nan 8.300 nan 0.000 0.509 324 T N 1.003 115.594 114.554 0.061 0.000 2.834 324 T HA 0.530 4.876 4.350 -0.008 0.000 0.298 324 T C 0.653 175.358 174.700 0.007 0.000 0.966 324 T CA 0.216 62.332 62.100 0.028 0.000 1.141 324 T CB 1.019 69.887 68.868 0.001 0.000 0.905 324 T HN 0.510 nan 8.240 nan 0.000 0.535 325 A N 4.261 127.091 122.820 0.017 0.000 2.492 325 A HA 0.417 4.732 4.320 -0.008 0.000 0.254 325 A C 0.277 177.862 177.584 0.003 0.000 1.091 325 A CA -0.107 51.935 52.037 0.009 0.000 0.768 325 A CB 0.007 19.017 19.000 0.018 0.000 1.028 325 A HN 0.737 nan 8.150 nan 0.000 0.498 326 K N 2.845 123.239 120.400 -0.010 0.000 2.535 326 K HA 0.413 4.729 4.320 -0.008 0.000 0.253 326 K C -0.742 175.862 176.600 0.008 0.000 0.953 326 K CA -0.367 55.926 56.287 0.009 0.000 0.863 326 K CB 1.325 33.824 32.500 -0.000 0.000 1.111 326 K HN 0.593 nan 8.250 nan 0.000 0.431 327 I N 3.159 123.748 120.570 0.031 0.000 2.471 327 I HA 0.088 4.254 4.170 -0.008 0.000 0.286 327 I C 0.994 177.144 176.117 0.056 0.000 1.079 327 I CA 0.359 61.639 61.300 -0.035 0.000 1.398 327 I CB 0.226 38.168 38.000 -0.097 0.000 1.403 327 I HN 0.731 nan 8.210 nan 0.000 0.530 328 S N 4.242 119.898 115.700 -0.074 0.000 2.894 328 S HA 0.415 4.880 4.470 -0.008 0.000 0.298 328 S C -0.246 174.210 174.600 -0.240 0.000 1.054 328 S CA -0.659 57.532 58.200 -0.016 0.000 0.903 328 S CB 1.182 64.349 63.200 -0.056 0.000 1.356 328 S HN 0.629 nan 8.310 nan 0.000 0.626 329 D N 0.017 120.359 120.400 -0.096 0.000 3.142 329 D HA -0.161 4.474 4.640 -0.008 0.000 0.221 329 D C -0.759 175.387 176.300 -0.258 0.000 1.193 329 D CA 0.328 54.270 54.000 -0.095 0.000 0.900 329 D CB -1.294 39.465 40.800 -0.068 0.000 0.886 329 D HN 0.513 nan 8.370 nan 0.000 0.399 330 F N 0.001 119.894 119.950 -0.096 0.000 2.645 330 F HA 0.274 4.796 4.527 -0.009 0.000 0.300 330 F C 2.313 178.009 175.800 -0.173 0.000 1.115 330 F CA 0.104 58.000 58.000 -0.172 0.000 1.355 330 F CB 0.441 39.394 39.000 -0.078 0.000 1.026 330 F HN 0.351 nan 8.300 nan 0.000 0.536 331 G N 0.734 109.507 108.800 -0.044 0.000 2.476 331 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.218 331 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.218 331 G C 1.427 176.230 174.900 -0.160 0.000 1.164 331 G CA 0.866 45.867 45.100 -0.165 0.000 0.768 331 G HN 0.393 nan 8.290 nan 0.000 0.560 332 L N 0.993 122.153 121.223 -0.106 0.000 2.611 332 L HA 0.432 4.768 4.340 -0.008 0.000 0.229 332 L C 1.487 178.317 176.870 -0.067 0.000 1.137 332 L CA -0.348 54.458 54.840 -0.057 0.000 0.901 332 L CB 0.073 42.129 42.059 -0.005 0.000 1.098 332 L HN 0.188 nan 8.230 nan 0.000 0.456 333 A N 1.049 123.820 122.820 -0.082 0.000 2.488 333 A HA 0.411 4.726 4.320 -0.008 0.000 0.249 333 A C 0.139 177.776 177.584 0.088 0.000 1.083 333 A CA 0.001 52.047 52.037 0.014 0.000 0.768 333 A CB 0.130 19.205 19.000 0.125 0.000 1.017 333 A HN 0.180 nan 8.150 nan 0.000 0.496 334 R N 1.350 121.915 120.500 0.109 0.000 2.494 334 R HA 0.593 4.928 4.340 -0.008 0.000 0.305 334 R C 0.177 176.502 176.300 0.041 0.000 0.959 334 R CA -0.160 55.982 56.100 0.070 0.000 0.864 334 R CB 1.882 32.198 30.300 0.027 0.000 1.159 334 R HN 0.855 nan 8.270 nan 0.000 0.446 348 I N 3.252 123.834 120.570 0.019 0.000 2.416 348 I HA 0.286 4.451 4.170 -0.008 0.000 0.288 348 I C 0.716 176.850 176.117 0.028 0.000 1.051 348 I CA -0.524 60.788 61.300 0.020 0.000 1.375 348 I CB 1.066 39.074 38.000 0.012 0.000 1.407 348 I HN 0.239 nan 8.210 nan 0.000 0.516 349 V N 2.817 122.752 119.914 0.035 0.000 3.130 349 V HA 1.101 5.216 4.120 -0.008 0.000 0.310 349 V C -0.060 176.065 176.094 0.051 0.000 1.158 349 V CA -0.304 62.023 62.300 0.046 0.000 1.029 349 V CB 1.333 33.193 31.823 0.062 0.000 1.057 349 V HN 1.074 nan 8.190 nan 0.000 0.436 350 G N 0.651 109.485 108.800 0.057 0.000 2.343 350 G HA2 0.347 4.303 3.960 -0.008 0.000 0.465 350 G HA3 0.347 4.303 3.960 -0.008 0.000 0.465 350 G C -0.680 174.263 174.900 0.071 0.000 1.282 350 G CA -0.243 44.898 45.100 0.068 0.000 0.996 350 G HN 1.287 nan 8.290 nan 0.000 0.521 351 T N 1.049 115.663 114.554 0.100 0.000 2.758 351 T HA 0.541 4.886 4.350 -0.008 0.000 0.285 351 T C 1.631 176.442 174.700 0.184 0.000 0.981 351 T CA 0.398 62.580 62.100 0.137 0.000 0.965 351 T CB 1.471 70.430 68.868 0.151 0.000 0.927 351 T HN 0.702 nan 8.240 nan 0.000 0.448 352 T N 3.040 117.666 114.554 0.121 0.000 2.653 352 T HA -0.209 4.136 4.350 -0.008 0.000 0.268 352 T C 2.314 177.066 174.700 0.086 0.000 1.035 352 T CA 1.742 63.892 62.100 0.084 0.000 1.154 352 T CB -0.327 68.569 68.868 0.045 0.000 0.862 352 T HN 0.747 nan 8.240 nan 0.000 0.441 353 A N -0.344 122.521 122.820 0.076 0.000 2.125 353 A HA -0.018 4.298 4.320 -0.008 0.000 0.219 353 A C 1.580 179.072 177.584 -0.153 0.000 1.156 353 A CA 1.105 53.103 52.037 -0.065 0.000 0.671 353 A CB -0.628 18.272 19.000 -0.165 0.000 0.794 353 A HN 0.701 nan 8.150 nan 0.000 0.459 354 Y N -2.021 118.329 120.300 0.084 0.000 2.445 354 Y HA 0.398 4.943 4.550 -0.007 0.000 0.247 354 Y C 0.802 176.822 175.900 0.200 0.000 1.129 354 Y CA -0.371 57.804 58.100 0.125 0.000 1.251 354 Y CB 0.175 38.684 38.460 0.082 0.000 1.176 354 Y HN 0.097 nan 8.280 nan 0.000 0.522 355 M N 1.033 120.785 119.600 0.252 0.000 2.185 355 M HA 0.394 4.869 4.480 -0.008 0.000 0.357 355 M C 0.433 176.679 176.300 -0.089 0.000 1.260 355 M CA -0.504 54.870 55.300 0.122 0.000 1.124 355 M CB 0.817 33.455 32.600 0.064 0.000 1.600 355 M HN 0.189 nan 8.290 nan 0.000 0.467 356 A N 5.503 128.162 122.820 -0.268 0.000 2.466 356 A HA 0.231 4.547 4.320 -0.008 0.000 0.238 356 A C -1.769 175.548 177.584 -0.446 0.000 1.074 356 A CA -1.139 50.427 52.037 -0.784 0.000 0.774 356 A CB -0.467 18.278 19.000 -0.426 0.000 1.015 356 A HN 0.640 nan 8.150 nan 0.000 0.498 357 P HA -0.229 nan 4.420 nan 0.000 0.216 357 P C 1.379 178.600 177.300 -0.131 0.000 1.153 357 P CA 1.790 64.762 63.100 -0.213 0.000 0.858 357 P CB 0.063 31.668 31.700 -0.159 0.000 0.789 358 E N 0.215 120.341 120.200 -0.123 0.000 2.152 358 E HA -0.119 4.226 4.350 -0.008 0.000 0.192 358 E C 1.876 178.443 176.600 -0.054 0.000 0.983 358 E CA 1.593 57.952 56.400 -0.068 0.000 0.818 358 E CB -1.206 28.465 29.700 -0.050 0.000 0.758 358 E HN 0.147 nan 8.360 nan 0.000 0.467 359 A N 1.585 124.366 122.820 -0.066 0.000 1.969 359 A HA 0.017 4.332 4.320 -0.008 0.000 0.218 359 A C 2.417 179.986 177.584 -0.025 0.000 1.169 359 A CA 0.838 52.855 52.037 -0.033 0.000 0.635 359 A CB -0.658 18.330 19.000 -0.019 0.000 0.810 359 A HN 0.247 nan 8.150 nan 0.000 0.445 360 L N -1.051 120.146 121.223 -0.043 0.000 2.362 360 L HA -0.056 4.279 4.340 -0.008 0.000 0.219 360 L C 2.014 178.871 176.870 -0.022 0.000 1.134 360 L CA 0.734 55.557 54.840 -0.028 0.000 0.807 360 L CB -0.169 41.867 42.059 -0.038 0.000 0.927 360 L HN 0.285 nan 8.230 nan 0.000 0.447 361 R N -0.349 120.136 120.500 -0.026 0.000 2.480 361 R HA 0.189 4.525 4.340 -0.008 0.000 0.277 361 R C 1.218 177.510 176.300 -0.012 0.000 1.008 361 R CA 0.538 56.627 56.100 -0.018 0.000 1.090 361 R CB 0.354 30.641 30.300 -0.021 0.000 1.234 361 R HN 0.344 nan 8.270 nan 0.000 0.549 362 G N 1.050 109.845 108.800 -0.009 0.000 2.205 362 G HA2 -0.312 3.643 3.960 -0.008 0.000 0.261 362 G HA3 -0.312 3.643 3.960 -0.008 0.000 0.261 362 G C 0.010 174.907 174.900 -0.005 0.000 0.980 362 G CA -0.080 45.018 45.100 -0.004 0.000 0.632 362 G HN 0.418 nan 8.290 nan 0.000 0.533 363 E N -0.139 120.055 120.200 -0.010 0.000 2.413 363 E HA 0.397 4.743 4.350 -0.008 0.000 0.263 363 E C 0.098 176.695 176.600 -0.006 0.000 1.015 363 E CA 0.268 56.662 56.400 -0.011 0.000 0.916 363 E CB 0.854 30.544 29.700 -0.016 0.000 0.947 363 E HN 0.412 nan 8.360 nan 0.000 0.440 364 I N 2.204 122.770 120.570 -0.007 0.000 2.418 364 I HA 0.237 4.403 4.170 -0.008 0.000 0.287 364 I C -0.166 175.943 176.117 -0.013 0.000 1.008 364 I CA -0.148 61.150 61.300 -0.004 0.000 1.104 364 I CB 2.036 40.035 38.000 -0.002 0.000 1.264 364 I HN 0.357 nan 8.210 nan 0.000 0.438 365 T N 6.461 121.006 114.554 -0.014 0.000 3.225 365 T HA 0.288 4.633 4.350 -0.008 0.000 0.356 365 T C -2.339 172.330 174.700 -0.052 0.000 1.460 365 T CA -1.023 61.055 62.100 -0.037 0.000 1.126 365 T CB 1.774 70.624 68.868 -0.029 0.000 1.321 365 T HN 0.274 nan 8.240 nan 0.000 0.478 366 P HA -0.102 nan 4.420 nan 0.000 0.217 366 P C 1.032 178.289 177.300 -0.072 0.000 1.148 366 P CA 1.141 64.056 63.100 -0.309 0.000 0.828 366 P CB 0.085 31.353 31.700 -0.719 0.000 0.783 367 K N -0.124 120.257 120.400 -0.031 0.000 2.362 367 K HA -0.068 4.247 4.320 -0.008 0.000 0.202 367 K C 2.112 178.777 176.600 0.108 0.000 1.045 367 K CA 1.312 57.626 56.287 0.046 0.000 0.936 367 K CB -0.374 32.140 32.500 0.023 0.000 0.747 367 K HN 0.170 nan 8.250 nan 0.000 0.467 368 S N 0.937 116.693 115.700 0.093 0.000 2.446 368 S HA -0.050 4.415 4.470 -0.008 0.000 0.225 368 S C 1.130 175.849 174.600 0.198 0.000 1.016 368 S CA 0.705 58.980 58.200 0.126 0.000 0.943 368 S CB 0.023 63.263 63.200 0.067 0.000 0.786 368 S HN 0.253 nan 8.310 nan 0.000 0.508 369 D N 1.997 122.522 120.400 0.207 0.000 2.117 369 D HA -0.030 4.605 4.640 -0.008 0.000 0.198 369 D C 1.878 178.314 176.300 0.227 0.000 0.982 369 D CA 0.684 54.822 54.000 0.230 0.000 0.828 369 D CB -0.213 40.782 40.800 0.326 0.000 0.967 369 D HN 0.243 nan 8.370 nan 0.000 0.464 370 I N 0.260 120.973 120.570 0.238 0.000 2.163 370 I HA -0.292 3.874 4.170 -0.008 0.000 0.243 370 I C 2.322 178.586 176.117 0.244 0.000 1.085 370 I CA 1.095 62.530 61.300 0.225 0.000 1.347 370 I CB -1.349 36.762 38.000 0.185 0.000 1.044 370 I HN 0.085 nan 8.210 nan 0.000 0.408 371 Y N 2.101 122.478 120.300 0.128 0.000 2.114 371 Y HA -0.308 4.237 4.550 -0.008 0.000 0.282 371 Y C 2.958 178.931 175.900 0.121 0.000 1.165 371 Y CA 2.388 60.550 58.100 0.103 0.000 1.148 371 Y CB -0.169 38.341 38.460 0.084 0.000 0.972 371 Y HN 0.097 nan 8.280 nan 0.000 0.504 372 S N 0.000 115.913 115.700 0.354 0.000 2.368 372 S HA -0.231 4.234 4.470 -0.008 0.000 0.225 372 S C 1.797 176.548 174.600 0.252 0.000 1.030 372 S CA 1.403 59.795 58.200 0.321 0.000 0.999 372 S CB -0.877 62.491 63.200 0.281 0.000 0.844 372 S HN 0.603 nan 8.310 nan 0.000 0.459 373 F N 2.415 122.395 119.950 0.050 0.000 2.171 373 F HA -0.068 4.455 4.527 -0.008 0.000 0.300 373 F C 2.349 178.136 175.800 -0.022 0.000 1.090 373 F CA 1.051 59.049 58.000 -0.002 0.000 1.293 373 F CB -0.682 38.300 39.000 -0.029 0.000 1.013 373 F HN 0.276 nan 8.300 nan 0.000 0.486 374 G N 0.063 108.825 108.800 -0.063 0.000 2.476 374 G HA2 -0.291 3.665 3.960 -0.008 0.000 0.218 374 G HA3 -0.291 3.665 3.960 -0.008 0.000 0.218 374 G C 1.639 176.386 174.900 -0.255 0.000 1.164 374 G CA 1.394 46.359 45.100 -0.224 0.000 0.768 374 G HN 0.331 nan 8.290 nan 0.000 0.560 375 V N 0.555 120.355 119.914 -0.190 0.000 2.407 375 V HA -0.178 3.938 4.120 -0.008 0.000 0.248 375 V C 3.031 179.065 176.094 -0.100 0.000 1.055 375 V CA 1.476 63.674 62.300 -0.170 0.000 1.049 375 V CB -0.526 31.173 31.823 -0.207 0.000 0.662 375 V HN 0.261 nan 8.190 nan 0.000 0.455 376 V N 0.044 119.933 119.914 -0.041 0.000 2.287 376 V HA -0.295 3.821 4.120 -0.008 0.000 0.248 376 V C 2.360 178.324 176.094 -0.215 0.000 1.053 376 V CA 2.176 64.426 62.300 -0.083 0.000 1.027 376 V CB -0.656 31.077 31.823 -0.150 0.000 0.646 376 V HN 0.451 nan 8.190 nan 0.000 0.447 377 L N -0.713 120.278 121.223 -0.387 0.000 2.042 377 L HA -0.208 4.127 4.340 -0.008 0.000 0.210 377 L C 2.430 179.227 176.870 -0.122 0.000 1.076 377 L CA 1.494 56.157 54.840 -0.296 0.000 0.749 377 L CB -0.625 41.219 42.059 -0.358 0.000 0.893 377 L HN 0.308 nan 8.230 nan 0.000 0.432 378 L N -0.542 120.604 121.223 -0.128 0.000 2.079 378 L HA -0.216 4.119 4.340 -0.008 0.000 0.210 378 L C 2.533 179.377 176.870 -0.045 0.000 1.081 378 L CA 1.344 56.141 54.840 -0.073 0.000 0.752 378 L CB -0.599 41.387 42.059 -0.121 0.000 0.896 378 L HN 0.334 nan 8.230 nan 0.000 0.433 379 E N 0.323 120.494 120.200 -0.049 0.000 2.106 379 E HA -0.196 4.150 4.350 -0.008 0.000 0.192 379 E C 2.295 178.908 176.600 0.022 0.000 0.984 379 E CA 1.097 57.492 56.400 -0.009 0.000 0.806 379 E CB -0.081 29.629 29.700 0.016 0.000 0.750 379 E HN 0.504 nan 8.360 nan 0.000 0.458 380 I N 0.897 121.474 120.570 0.013 0.000 2.252 380 I HA -0.260 3.906 4.170 -0.008 0.000 0.245 380 I C 2.302 178.519 176.117 0.167 0.000 1.102 380 I CA 1.021 62.353 61.300 0.053 0.000 1.385 380 I CB -0.137 37.854 38.000 -0.014 0.000 1.064 380 I HN 0.087 nan 8.210 nan 0.000 0.414 381 I N 0.331 121.007 120.570 0.177 0.000 2.202 381 I HA -0.260 3.905 4.170 -0.008 0.000 0.242 381 I C 2.550 178.738 176.117 0.119 0.000 1.091 381 I CA 2.031 63.458 61.300 0.211 0.000 1.368 381 I CB -0.439 37.656 38.000 0.159 0.000 1.058 381 I HN 0.372 nan 8.210 nan 0.000 0.410 382 T N -2.771 111.832 114.554 0.081 0.000 3.014 382 T HA 0.245 4.591 4.350 -0.008 0.000 0.250 382 T C 1.616 176.360 174.700 0.073 0.000 1.060 382 T CA 0.437 62.582 62.100 0.076 0.000 1.040 382 T CB 0.407 69.301 68.868 0.043 0.000 0.971 382 T HN 0.464 nan 8.240 nan 0.000 0.497 383 G N 1.706 110.545 108.800 0.065 0.000 2.258 383 G HA2 -0.217 3.739 3.960 -0.008 0.000 0.274 383 G HA3 -0.217 3.739 3.960 -0.008 0.000 0.274 383 G C -0.112 174.816 174.900 0.047 0.000 1.021 383 G CA 0.599 45.733 45.100 0.057 0.000 0.798 383 G HN 0.665 nan 8.290 nan 0.000 0.507 384 L N 0.808 122.053 121.223 0.036 0.000 2.334 384 L HA 0.526 4.861 4.340 -0.008 0.000 0.275 384 L C -1.505 175.370 176.870 0.009 0.000 1.036 384 L CA -2.498 52.359 54.840 0.027 0.000 0.807 384 L CB 1.575 43.649 42.059 0.025 0.000 1.231 384 L HN -0.076 nan 8.230 nan 0.000 0.438 385 P HA 0.045 nan 4.420 nan 0.000 0.271 385 P C 0.081 177.352 177.300 -0.050 0.000 1.218 385 P CA -0.277 62.826 63.100 0.005 0.000 0.780 385 P CB 1.165 32.875 31.700 0.016 0.000 0.901 386 A N 2.813 125.576 122.820 -0.095 0.000 2.024 386 A HA -0.021 4.294 4.320 -0.008 0.000 0.220 386 A C 1.028 178.499 177.584 -0.188 0.000 1.164 386 A CA 1.456 53.335 52.037 -0.262 0.000 0.643 386 A CB -0.444 18.154 19.000 -0.669 0.000 0.806 386 A HN 0.473 nan 8.150 nan 0.000 0.451 387 V N -0.260 119.594 119.914 -0.100 0.000 2.841 387 V HA 0.613 4.729 4.120 -0.008 0.000 0.310 387 V C -2.338 173.730 176.094 -0.043 0.000 1.090 387 V CA -0.714 61.545 62.300 -0.068 0.000 0.930 387 V CB 2.255 34.045 31.823 -0.055 0.000 1.014 387 V HN 0.318 nan 8.190 nan 0.000 0.425 388 D N 3.018 123.392 120.400 -0.044 0.000 2.616 388 D HA 0.273 4.909 4.640 -0.008 0.000 0.238 388 D C 0.694 176.949 176.300 -0.076 0.000 1.354 388 D CA 0.088 54.062 54.000 -0.044 0.000 0.970 388 D CB 2.060 42.860 40.800 -0.000 0.000 1.369 388 D HN 0.764 nan 8.370 nan 0.000 0.585 389 E N 1.996 122.093 120.200 -0.172 0.000 2.204 389 E HA -0.175 4.171 4.350 -0.008 0.000 0.194 389 E C 0.487 176.963 176.600 -0.207 0.000 0.989 389 E CA 0.942 57.209 56.400 -0.220 0.000 0.824 389 E CB -0.093 29.424 29.700 -0.304 0.000 0.756 389 E HN 0.430 nan 8.360 nan 0.000 0.477 390 H N 0.410 119.485 119.070 0.008 0.000 2.533 390 H HA 0.266 4.817 4.556 -0.008 0.000 0.271 390 H C 0.087 175.422 175.328 0.011 0.000 1.000 390 H CA 0.114 56.167 56.048 0.009 0.000 1.149 390 H CB -0.021 29.746 29.762 0.009 0.000 1.375 390 H HN 0.085 nan 8.280 nan 0.000 0.582 391 R N 1.520 122.070 120.500 0.082 0.000 2.664 391 R HA 0.225 4.561 4.340 -0.008 0.000 0.286 391 R C -0.852 175.476 176.300 0.048 0.000 0.967 391 R CA -0.663 55.478 56.100 0.067 0.000 0.933 391 R CB 1.508 31.842 30.300 0.058 0.000 1.146 391 R HN -0.001 nan 8.270 nan 0.000 0.468 392 E N 5.069 125.301 120.200 0.053 0.000 2.114 392 E HA 0.362 4.707 4.350 -0.008 0.000 0.266 392 E C -2.364 174.278 176.600 0.069 0.000 0.896 392 E CA -2.180 54.248 56.400 0.047 0.000 0.750 392 E CB 1.229 30.953 29.700 0.039 0.000 1.121 392 E HN 0.354 nan 8.360 nan 0.000 0.413 393 P HA 0.225 nan 4.420 nan 0.000 0.282 393 P C 0.065 177.370 177.300 0.008 0.000 1.259 393 P CA -0.410 62.704 63.100 0.024 0.000 0.826 393 P CB 1.231 32.938 31.700 0.010 0.000 1.064 394 Q N -0.226 119.571 119.800 -0.004 0.000 2.124 394 Q HA 0.003 4.339 4.340 -0.008 0.000 0.202 394 Q C 0.311 176.288 176.000 -0.038 0.000 0.977 394 Q CA 1.000 56.791 55.803 -0.020 0.000 0.850 394 Q CB -0.110 28.613 28.738 -0.025 0.000 0.901 394 Q HN 0.420 nan 8.270 nan 0.000 0.429 395 L N 1.337 122.534 121.223 -0.043 0.000 2.282 395 L HA 0.069 4.404 4.340 -0.008 0.000 0.288 395 L C 0.848 177.663 176.870 -0.092 0.000 1.033 395 L CA -0.523 54.275 54.840 -0.071 0.000 0.807 395 L CB 1.166 43.192 42.059 -0.055 0.000 1.209 395 L HN 0.132 nan 8.230 nan 0.000 0.423 396 L N 4.584 125.727 121.223 -0.132 0.000 2.081 396 L HA -0.215 4.120 4.340 -0.008 0.000 0.212 396 L C 2.122 178.892 176.870 -0.167 0.000 1.080 396 L CA 2.054 56.797 54.840 -0.162 0.000 0.754 396 L CB -0.471 41.477 42.059 -0.186 0.000 0.893 396 L HN 0.744 nan 8.230 nan 0.000 0.433 397 L N -3.120 118.012 121.223 -0.150 0.000 2.261 397 L HA -0.094 4.242 4.340 -0.008 0.000 0.216 397 L C 1.615 178.434 176.870 -0.086 0.000 1.114 397 L CA 1.701 56.462 54.840 -0.132 0.000 0.777 397 L CB -1.334 40.664 42.059 -0.102 0.000 0.910 397 L HN 0.092 nan 8.230 nan 0.000 0.440 398 D N 0.691 121.051 120.400 -0.068 0.000 2.363 398 D HA 0.003 4.638 4.640 -0.008 0.000 0.226 398 D C 2.194 178.467 176.300 -0.045 0.000 1.020 398 D CA 1.236 55.212 54.000 -0.039 0.000 0.892 398 D CB 0.017 40.805 40.800 -0.021 0.000 0.900 398 D HN 0.747 nan 8.370 nan 0.000 0.531 399 I N -1.591 118.918 120.570 -0.101 0.000 2.761 399 I HA -0.060 4.106 4.170 -0.008 0.000 0.261 399 I C 2.066 178.158 176.117 -0.042 0.000 1.198 399 I CA 0.672 61.892 61.300 -0.134 0.000 1.482 399 I CB -0.130 37.583 38.000 -0.479 0.000 1.100 399 I HN -0.220 nan 8.210 nan 0.000 0.445 400 K N 1.599 121.992 120.400 -0.012 0.000 2.152 400 K HA -0.240 4.075 4.320 -0.008 0.000 0.206 400 K C 2.129 178.762 176.600 0.055 0.000 1.048 400 K CA 1.835 58.163 56.287 0.068 0.000 0.933 400 K CB -0.118 32.375 32.500 -0.013 0.000 0.721 400 K HN 0.529 nan 8.250 nan 0.000 0.447 401 E N 0.286 120.498 120.200 0.019 0.000 2.158 401 E HA -0.131 4.215 4.350 -0.008 0.000 0.191 401 E C 1.502 178.120 176.600 0.029 0.000 0.982 401 E CA 0.652 57.063 56.400 0.018 0.000 0.823 401 E CB 0.222 29.926 29.700 0.007 0.000 0.766 401 E HN 0.392 nan 8.360 nan 0.000 0.468 402 E N 0.253 120.477 120.200 0.039 0.000 2.150 402 E HA -0.158 4.187 4.350 -0.008 0.000 0.193 402 E C 2.050 178.681 176.600 0.052 0.000 0.985 402 E CA 0.787 57.221 56.400 0.055 0.000 0.814 402 E CB 0.060 29.820 29.700 0.100 0.000 0.752 402 E HN 0.323 nan 8.360 nan 0.000 0.466 403 I N 0.909 121.510 120.570 0.051 0.000 2.333 403 I HA -0.202 3.963 4.170 -0.008 0.000 0.246 403 I C 2.173 178.308 176.117 0.030 0.000 1.106 403 I CA 1.015 62.329 61.300 0.023 0.000 1.411 403 I CB -0.044 37.941 38.000 -0.024 0.000 1.082 403 I HN 0.039 nan 8.210 nan 0.000 0.420 404 E N 0.652 120.882 120.200 0.049 0.000 2.072 404 E HA -0.202 4.143 4.350 -0.008 0.000 0.191 404 E C 0.777 177.391 176.600 0.023 0.000 0.985 404 E CA 1.066 57.489 56.400 0.040 0.000 0.801 404 E CB 0.018 29.739 29.700 0.035 0.000 0.750 404 E HN 0.380 nan 8.360 nan 0.000 0.452 405 D N 1.181 121.593 120.400 0.020 0.000 2.344 405 D HA -0.074 4.562 4.640 -0.008 0.000 0.242 405 D C -0.099 176.208 176.300 0.010 0.000 1.159 405 D CA 0.275 54.283 54.000 0.014 0.000 0.859 405 D CB -0.508 40.300 40.800 0.014 0.000 0.925 405 D HN 0.285 nan 8.370 nan 0.000 0.510 406 E N 0.473 120.679 120.200 0.009 0.000 2.262 406 E HA -0.358 3.988 4.350 -0.008 0.000 0.228 406 E C 0.413 177.012 176.600 -0.003 0.000 1.395 406 E CA 0.716 57.116 56.400 0.000 0.000 0.711 406 E CB -1.557 28.141 29.700 -0.004 0.000 1.154 406 E HN 0.672 nan 8.360 nan 0.000 0.368 407 E N 0.559 120.761 120.200 0.004 0.000 2.481 407 E HA 0.096 4.441 4.350 -0.008 0.000 0.195 407 E C 0.601 177.196 176.600 -0.008 0.000 1.047 407 E CA 0.296 56.696 56.400 -0.001 0.000 0.867 407 E CB 0.263 29.967 29.700 0.007 0.000 0.858 407 E HN 0.348 nan 8.360 nan 0.000 0.513 408 K N 0.074 120.474 120.400 -0.001 0.000 2.556 408 K HA 0.278 4.593 4.320 -0.008 0.000 0.289 408 K C -1.184 175.405 176.600 -0.018 0.000 1.040 408 K CA -0.451 55.825 56.287 -0.018 0.000 0.894 408 K CB 2.159 34.660 32.500 0.001 0.000 1.547 408 K HN 0.094 nan 8.250 nan 0.000 0.417 409 T N -2.093 112.436 114.554 -0.042 0.000 2.916 409 T HA 0.320 4.665 4.350 -0.008 0.000 0.292 409 T C 1.302 175.958 174.700 -0.073 0.000 1.064 409 T CA -0.915 61.141 62.100 -0.073 0.000 1.011 409 T CB 1.079 69.896 68.868 -0.085 0.000 1.152 409 T HN 0.729 nan 8.240 nan 0.000 0.510 410 I N -0.510 119.941 120.570 -0.199 0.000 2.264 410 I HA -0.107 4.058 4.170 -0.008 0.000 0.248 410 I C 2.142 178.196 176.117 -0.106 0.000 1.111 410 I CA 1.848 63.003 61.300 -0.241 0.000 1.382 410 I CB -0.275 37.401 38.000 -0.540 0.000 1.060 410 I HN 0.754 nan 8.210 nan 0.000 0.418 411 E N 1.922 122.050 120.200 -0.120 0.000 2.097 411 E HA -0.263 4.083 4.350 -0.008 0.000 0.196 411 E C 1.695 178.240 176.600 -0.092 0.000 1.000 411 E CA 2.089 58.425 56.400 -0.106 0.000 0.804 411 E CB -0.285 29.355 29.700 -0.101 0.000 0.740 411 E HN 0.633 nan 8.360 nan 0.000 0.454 412 D N -1.214 119.121 120.400 -0.107 0.000 2.378 412 D HA -0.145 4.491 4.640 -0.008 0.000 0.222 412 D C 0.839 177.005 176.300 -0.223 0.000 0.980 412 D CA 0.708 54.604 54.000 -0.174 0.000 0.907 412 D CB 0.005 40.665 40.800 -0.234 0.000 0.899 412 D HN 0.347 nan 8.370 nan 0.000 0.527 413 Y N 0.427 120.670 120.300 -0.094 0.000 2.444 413 Y HA 0.257 4.803 4.550 -0.008 0.000 0.252 413 Y C 1.065 176.925 175.900 -0.066 0.000 1.091 413 Y CA -0.696 57.359 58.100 -0.075 0.000 1.276 413 Y CB 0.462 38.873 38.460 -0.082 0.000 1.170 413 Y HN -0.185 nan 8.280 nan 0.000 0.517 414 I N 1.552 122.156 120.570 0.057 0.000 2.826 414 I HA -0.152 4.014 4.170 -0.008 0.000 0.295 414 I C 0.471 176.594 176.117 0.009 0.000 1.213 414 I CA 0.319 61.615 61.300 -0.008 0.000 1.436 414 I CB 0.129 38.068 38.000 -0.101 0.000 1.348 414 I HN 0.071 nan 8.210 nan 0.000 0.570 415 D N 6.593 127.011 120.400 0.029 0.000 2.502 415 D HA -0.075 4.561 4.640 -0.008 0.000 0.249 415 D C 1.007 177.313 176.300 0.011 0.000 1.188 415 D CA 0.522 54.544 54.000 0.038 0.000 0.890 415 D CB 0.721 41.561 40.800 0.066 0.000 1.140 415 D HN 0.409 nan 8.370 nan 0.000 0.505 416 K N 2.472 122.875 120.400 0.006 0.000 2.211 416 K HA -0.097 4.219 4.320 -0.008 0.000 0.203 416 K C 0.966 177.568 176.600 0.004 0.000 1.050 416 K CA 0.800 57.083 56.287 -0.006 0.000 0.945 416 K CB 0.162 32.656 32.500 -0.009 0.000 0.732 416 K HN 0.362 nan 8.250 nan 0.000 0.451 417 K N 0.906 121.316 120.400 0.018 0.000 2.968 417 K HA 0.130 4.446 4.320 -0.008 0.000 0.249 417 K C -0.099 176.522 176.600 0.034 0.000 1.062 417 K CA 0.293 56.594 56.287 0.023 0.000 1.215 417 K CB -0.141 32.376 32.500 0.028 0.000 1.097 417 K HN 0.123 nan 8.250 nan 0.000 0.462 418 M N 0.452 120.071 119.600 0.032 0.000 2.572 418 M HA 0.168 4.643 4.480 -0.008 0.000 0.299 418 M C -0.092 176.224 176.300 0.026 0.000 1.205 418 M CA -0.780 54.550 55.300 0.050 0.000 0.876 418 M CB 1.936 34.590 32.600 0.090 0.000 1.728 418 M HN 0.044 nan 8.290 nan 0.000 0.458 419 N N -0.976 117.745 118.700 0.035 0.000 2.197 419 N HA 0.063 4.798 4.740 -0.008 0.000 0.228 419 N C -0.493 175.033 175.510 0.027 0.000 1.212 419 N CA -0.352 52.708 53.050 0.017 0.000 0.883 419 N CB 0.345 38.838 38.487 0.011 0.000 1.107 419 N HN 0.629 nan 8.380 nan 0.000 0.519 420 D N -0.935 119.502 120.400 0.062 0.000 2.582 420 D HA 0.203 4.839 4.640 -0.008 0.000 0.246 420 D C -0.466 175.896 176.300 0.102 0.000 1.334 420 D CA -0.480 53.577 54.000 0.096 0.000 0.805 420 D CB -0.140 40.746 40.800 0.143 0.000 1.087 420 D HN 0.210 nan 8.370 nan 0.000 0.499 421 A N 2.145 124.938 122.820 -0.046 0.000 2.506 421 A HA 0.324 4.639 4.320 -0.008 0.000 0.320 421 A C 0.180 177.557 177.584 -0.346 0.000 1.424 421 A CA -0.665 51.140 52.037 -0.387 0.000 1.044 421 A CB 0.012 18.709 19.000 -0.505 0.000 1.140 421 A HN 0.251 nan 8.150 nan 0.000 0.538 422 D N 2.532 122.780 120.400 -0.255 0.000 2.389 422 D HA 0.064 4.700 4.640 -0.008 0.000 0.247 422 D C 0.748 176.914 176.300 -0.224 0.000 1.128 422 D CA -0.068 53.838 54.000 -0.156 0.000 0.884 422 D CB 1.081 41.862 40.800 -0.031 0.000 1.194 422 D HN 0.207 nan 8.370 nan 0.000 0.441 423 S N 1.936 117.539 115.700 -0.161 0.000 2.392 423 S HA -0.182 4.283 4.470 -0.008 0.000 0.232 423 S C 1.802 176.344 174.600 -0.097 0.000 1.041 423 S CA 1.820 59.933 58.200 -0.145 0.000 1.026 423 S CB -0.222 62.920 63.200 -0.097 0.000 0.845 423 S HN 0.690 nan 8.310 nan 0.000 0.465 424 T N 1.791 116.318 114.554 -0.046 0.000 2.770 424 T HA -0.071 4.275 4.350 -0.008 0.000 0.263 424 T C 2.387 177.116 174.700 0.048 0.000 1.039 424 T CA 1.406 63.508 62.100 0.005 0.000 1.142 424 T CB -0.455 68.427 68.868 0.022 0.000 0.868 424 T HN 0.657 nan 8.240 nan 0.000 0.435 425 S N 1.650 117.402 115.700 0.086 0.000 2.368 425 S HA -0.084 4.381 4.470 -0.008 0.000 0.224 425 S C 2.199 176.967 174.600 0.280 0.000 1.029 425 S CA 0.934 59.273 58.200 0.233 0.000 0.988 425 S CB -1.053 62.399 63.200 0.419 0.000 0.838 425 S HN 0.273 nan 8.310 nan 0.000 0.462 426 V N 2.370 122.267 119.914 -0.028 0.000 2.282 426 V HA -0.230 3.885 4.120 -0.008 0.000 0.249 426 V C 2.816 178.937 176.094 0.046 0.000 1.057 426 V CA 2.400 64.582 62.300 -0.197 0.000 1.032 426 V CB -1.073 30.398 31.823 -0.587 0.000 0.645 426 V HN 0.525 nan 8.190 nan 0.000 0.447 427 E N -0.129 120.084 120.200 0.021 0.000 2.085 427 E HA -0.235 4.111 4.350 -0.008 0.000 0.194 427 E C 2.288 178.978 176.600 0.151 0.000 0.994 427 E CA 1.453 57.904 56.400 0.086 0.000 0.801 427 E CB -0.375 29.347 29.700 0.037 0.000 0.743 427 E HN 0.622 nan 8.360 nan 0.000 0.453 428 A N 0.789 123.691 122.820 0.136 0.000 1.877 428 A HA -0.215 4.100 4.320 -0.008 0.000 0.216 428 A C 2.137 179.806 177.584 0.141 0.000 1.186 428 A CA 1.542 53.657 52.037 0.130 0.000 0.620 428 A CB -0.497 18.577 19.000 0.123 0.000 0.822 428 A HN 0.282 nan 8.150 nan 0.000 0.443 429 M N -2.001 117.720 119.600 0.202 0.000 2.086 429 M HA -0.175 4.300 4.480 -0.008 0.000 0.261 429 M C 2.143 178.515 176.300 0.120 0.000 1.067 429 M CA 2.210 57.617 55.300 0.179 0.000 1.116 429 M CB -0.332 32.452 32.600 0.306 0.000 1.348 429 M HN 0.563 nan 8.290 nan 0.000 0.407 430 Y N 0.106 120.442 120.300 0.060 0.000 2.193 430 Y HA -0.290 4.255 4.550 -0.008 0.000 0.285 430 Y C 2.672 178.573 175.900 0.002 0.000 1.166 430 Y CA 2.161 60.267 58.100 0.011 0.000 1.181 430 Y CB -0.607 37.851 38.460 -0.003 0.000 0.976 430 Y HN 0.364 nan 8.280 nan 0.000 0.520 431 S N -0.990 114.706 115.700 -0.006 0.000 2.368 431 S HA -0.168 4.298 4.470 -0.008 0.000 0.225 431 S C 2.005 176.537 174.600 -0.114 0.000 1.030 431 S CA 1.597 59.759 58.200 -0.063 0.000 0.999 431 S CB -0.803 62.425 63.200 0.046 0.000 0.844 431 S HN 0.312 nan 8.310 nan 0.000 0.459 432 V N 2.338 122.215 119.914 -0.062 0.000 2.295 432 V HA -0.123 3.992 4.120 -0.008 0.000 0.246 432 V C 2.935 178.962 176.094 -0.112 0.000 1.049 432 V CA 1.751 64.025 62.300 -0.043 0.000 1.024 432 V CB -1.586 30.246 31.823 0.016 0.000 0.648 432 V HN 0.611 nan 8.190 nan 0.000 0.447 433 A N -0.387 122.314 122.820 -0.198 0.000 1.892 433 A HA -0.295 4.021 4.320 -0.008 0.000 0.218 433 A C 2.569 179.951 177.584 -0.338 0.000 1.188 433 A CA 2.541 54.411 52.037 -0.278 0.000 0.631 433 A CB -1.004 17.811 19.000 -0.310 0.000 0.822 433 A HN 0.474 nan 8.150 nan 0.000 0.447 434 S N -0.904 114.503 115.700 -0.489 0.000 2.359 434 S HA -0.265 4.201 4.470 -0.008 0.000 0.224 434 S C 2.204 176.695 174.600 -0.181 0.000 1.035 434 S CA 1.919 59.869 58.200 -0.416 0.000 1.018 434 S CB -0.383 62.528 63.200 -0.483 0.000 0.876 434 S HN 0.690 nan 8.310 nan 0.000 0.448 435 Q N -0.428 119.308 119.800 -0.106 0.000 2.084 435 Q HA -0.124 4.211 4.340 -0.008 0.000 0.202 435 Q C 2.560 178.579 176.000 0.032 0.000 0.978 435 Q CA 1.765 57.573 55.803 0.007 0.000 0.844 435 Q CB -0.449 28.296 28.738 0.013 0.000 0.898 435 Q HN 0.615 nan 8.270 nan 0.000 0.426 436 C N 0.396 119.685 119.300 -0.019 0.000 2.403 436 C HA -0.129 4.327 4.460 -0.008 0.000 0.277 436 C C 2.062 177.024 174.990 -0.047 0.000 1.248 436 C CA 0.631 59.650 59.018 0.002 0.000 1.762 436 C CB -0.764 26.969 27.740 -0.010 0.000 2.014 436 C HN 0.452 nan 8.230 nan 0.000 0.486 437 L N -0.280 120.846 121.223 -0.162 0.000 2.645 437 L HA 0.106 4.441 4.340 -0.008 0.000 0.234 437 L C 0.901 177.768 176.870 -0.004 0.000 1.165 437 L CA -0.130 54.527 54.840 -0.304 0.000 0.944 437 L CB -0.778 41.041 42.059 -0.400 0.000 1.149 437 L HN 0.494 nan 8.230 nan 0.000 0.446 438 H N 1.170 120.262 119.070 0.036 0.000 3.107 438 H HA -0.085 4.466 4.556 -0.008 0.000 0.301 438 H C 0.815 176.255 175.328 0.187 0.000 0.981 438 H CA 0.496 56.595 56.048 0.085 0.000 1.443 438 H CB 1.125 30.921 29.762 0.057 0.000 1.479 438 H HN 0.155 nan 8.280 nan 0.000 0.564 439 E N 2.913 123.233 120.200 0.201 0.000 2.347 439 E HA -0.058 4.287 4.350 -0.008 0.000 0.196 439 E C -0.187 176.523 176.600 0.183 0.000 1.008 439 E CA 0.734 57.255 56.400 0.202 0.000 0.852 439 E CB 0.289 30.043 29.700 0.091 0.000 0.783 439 E HN 0.270 nan 8.360 nan 0.000 0.505 440 K N 0.860 121.457 120.400 0.327 0.000 2.281 440 K HA 0.079 4.394 4.320 -0.008 0.000 0.272 440 K C 0.690 177.363 176.600 0.121 0.000 1.048 440 K CA -0.196 56.211 56.287 0.199 0.000 0.898 440 K CB 1.139 33.756 32.500 0.195 0.000 1.128 440 K HN 0.104 nan 8.250 nan 0.000 0.460 441 K N 1.602 122.042 120.400 0.066 0.000 2.218 441 K HA -0.195 4.120 4.320 -0.008 0.000 0.205 441 K C 0.395 177.002 176.600 0.012 0.000 1.046 441 K CA 1.359 57.674 56.287 0.048 0.000 0.933 441 K CB 0.121 32.633 32.500 0.021 0.000 0.728 441 K HN 0.232 nan 8.250 nan 0.000 0.454 442 N N 0.642 119.330 118.700 -0.021 0.000 2.446 442 N HA -0.006 4.730 4.740 -0.008 0.000 0.179 442 N C 1.115 176.569 175.510 -0.094 0.000 1.054 442 N CA 0.601 53.625 53.050 -0.044 0.000 0.905 442 N CB 0.203 38.669 38.487 -0.036 0.000 0.973 442 N HN 0.238 nan 8.380 nan 0.000 0.448 443 K N 0.884 121.169 120.400 -0.192 0.000 2.365 443 K HA 0.095 4.411 4.320 -0.008 0.000 0.197 443 K C 0.556 176.999 176.600 -0.262 0.000 1.042 443 K CA 0.094 56.156 56.287 -0.375 0.000 0.987 443 K CB 0.313 32.210 32.500 -1.006 0.000 0.779 443 K HN 0.216 nan 8.250 nan 0.000 0.484 444 R N 2.061 122.503 120.500 -0.097 0.000 2.643 444 R HA 0.071 4.406 4.340 -0.008 0.000 0.270 444 R C -2.100 174.205 176.300 0.008 0.000 1.061 444 R CA -1.184 54.928 56.100 0.019 0.000 1.107 444 R CB -0.211 30.144 30.300 0.093 0.000 0.999 444 R HN 0.018 nan 8.270 nan 0.000 0.460 445 P HA 0.025 nan 4.420 nan 0.000 0.274 445 P C -1.097 176.227 177.300 0.040 0.000 1.231 445 P CA -0.471 62.645 63.100 0.026 0.000 0.790 445 P CB 0.620 32.339 31.700 0.032 0.000 0.951 446 D N 0.820 121.238 120.400 0.030 0.000 2.414 446 D HA -0.018 4.617 4.640 -0.008 0.000 0.251 446 D C 1.105 177.429 176.300 0.040 0.000 1.252 446 D CA -0.475 53.551 54.000 0.042 0.000 0.999 446 D CB 0.116 40.932 40.800 0.026 0.000 1.093 446 D HN 0.174 nan 8.370 nan 0.000 0.515 447 I N -0.770 119.830 120.570 0.050 0.000 2.493 447 I HA -0.135 4.030 4.170 -0.008 0.000 0.254 447 I C 1.917 178.013 176.117 -0.036 0.000 1.160 447 I CA 1.467 62.755 61.300 -0.020 0.000 1.445 447 I CB -0.351 37.600 38.000 -0.081 0.000 1.086 447 I HN 0.366 nan 8.210 nan 0.000 0.433 448 K N 0.772 121.166 120.400 -0.010 0.000 2.057 448 K HA -0.192 4.123 4.320 -0.008 0.000 0.206 448 K C 2.144 178.743 176.600 -0.002 0.000 1.050 448 K CA 1.395 57.675 56.287 -0.011 0.000 0.935 448 K CB -0.263 32.234 32.500 -0.005 0.000 0.715 448 K HN 0.079 nan 8.250 nan 0.000 0.439 449 K N 0.063 120.467 120.400 0.007 0.000 2.057 449 K HA -0.039 4.277 4.320 -0.008 0.000 0.207 449 K C 1.731 178.344 176.600 0.022 0.000 1.049 449 K CA 1.311 57.607 56.287 0.014 0.000 0.931 449 K CB -0.508 32.002 32.500 0.017 0.000 0.714 449 K HN -0.005 nan 8.250 nan 0.000 0.440 450 V N 0.975 120.904 119.914 0.025 0.000 2.332 450 V HA -0.283 3.833 4.120 -0.008 0.000 0.248 450 V C 2.541 178.658 176.094 0.039 0.000 1.055 450 V CA 2.196 64.525 62.300 0.049 0.000 1.038 450 V CB -0.500 31.362 31.823 0.064 0.000 0.651 450 V HN 0.488 nan 8.190 nan 0.000 0.450 451 Q N -0.760 119.040 119.800 -0.001 0.000 2.020 451 Q HA -0.274 4.062 4.340 -0.008 0.000 0.202 451 Q C 2.428 178.434 176.000 0.011 0.000 0.982 451 Q CA 2.064 57.863 55.803 -0.006 0.000 0.838 451 Q CB -0.115 28.607 28.738 -0.026 0.000 0.899 451 Q HN 0.672 nan 8.270 nan 0.000 0.423 452 Q N -0.069 119.738 119.800 0.012 0.000 2.061 452 Q HA -0.197 4.139 4.340 -0.008 0.000 0.204 452 Q C 2.193 178.207 176.000 0.024 0.000 0.984 452 Q CA 1.495 57.308 55.803 0.017 0.000 0.846 452 Q CB -0.141 28.607 28.738 0.016 0.000 0.902 452 Q HN 0.407 nan 8.270 nan 0.000 0.421 453 L N 0.191 121.433 121.223 0.030 0.000 2.083 453 L HA -0.213 4.122 4.340 -0.008 0.000 0.209 453 L C 2.213 179.109 176.870 0.042 0.000 1.083 453 L CA 0.885 55.747 54.840 0.038 0.000 0.752 453 L CB -0.312 41.772 42.059 0.042 0.000 0.899 453 L HN 0.268 nan 8.230 nan 0.000 0.433 454 L N -1.024 120.224 121.223 0.042 0.000 2.217 454 L HA -0.142 4.193 4.340 -0.008 0.000 0.211 454 L C 2.725 179.604 176.870 0.015 0.000 1.107 454 L CA 0.504 55.365 54.840 0.035 0.000 0.783 454 L CB -0.411 41.676 42.059 0.046 0.000 0.919 454 L HN 0.335 nan 8.230 nan 0.000 0.442 455 Q N 0.069 119.879 119.800 0.016 0.000 2.049 455 Q HA -0.186 4.150 4.340 -0.008 0.000 0.198 455 Q C 1.970 177.982 176.000 0.019 0.000 0.971 455 Q CA 1.191 57.001 55.803 0.011 0.000 0.833 455 Q CB -0.270 28.475 28.738 0.011 0.000 0.896 455 Q HN 0.435 nan 8.270 nan 0.000 0.434 456 E N 1.154 121.370 120.200 0.027 0.000 2.048 456 E HA -0.216 4.129 4.350 -0.008 0.000 0.202 456 E C 1.922 178.548 176.600 0.043 0.000 1.021 456 E CA 1.771 58.191 56.400 0.033 0.000 0.825 456 E CB -0.279 29.442 29.700 0.036 0.000 0.756 456 E HN 0.285 nan 8.360 nan 0.000 0.454 457 M N 0.287 119.918 119.600 0.051 0.000 2.153 457 M HA -0.194 4.282 4.480 -0.008 0.000 0.253 457 M C 0.623 176.964 176.300 0.070 0.000 1.081 457 M CA 1.373 56.717 55.300 0.073 0.000 1.076 457 M CB -0.219 32.429 32.600 0.080 0.000 1.350 457 M HN 0.039 nan 8.290 nan 0.000 0.401 458 T N 0.000 114.575 114.554 0.036 0.000 3.816 458 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 458 T CA 0.000 62.113 62.100 0.022 0.000 1.349 458 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 458 T HN 0.000 nan 8.240 nan 0.000 0.658