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 1bw8_1_A DATA FIRST_RESID 159 DATA SEQUENCE IGWRREGIKY RRNELFLDVL ESVNLLMSPQ GQVLSAHVSG RVVMKSYLSG DATA SEQUENCE MPECKFGMND KIXXXXXXXX XXXXXXXXXK QSIAIDDCTF HQCVRLSXXX DATA SEQUENCE XERSISFIPP DGEFELMRYR TTKDIILPFR VIPLVREVGR TKLEVKVVIK DATA SEQUENCE SNFKPSLLAQ KIEVRIPTPL NTSGVQVICM KGKAKYKASE NAIVWKIKRM DATA SEQUENCE AGMKESQISA EIELLPTNDK KKWARPPISM NFEVPFAPSG LKVRYLKVFE DATA SEQUENCE PKLNYSDHDV IKWVRYIGRS GIYETRC 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 159 I HA 0.000 nan 4.170 nan 0.000 0.288 159 I C 0.000 175.812 176.117 -0.509 0.000 1.063 159 I CA 0.000 60.928 61.300 -0.619 0.000 1.566 159 I CB 0.000 37.507 38.000 -0.822 0.000 1.214 160 G N 3.939 112.491 108.800 -0.412 0.000 2.920 160 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.208 160 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.208 160 G C 0.532 175.453 174.900 0.036 0.000 1.159 160 G CA 0.435 45.473 45.100 -0.104 0.000 0.784 160 G HN 0.834 nan 8.290 nan 0.000 0.535 161 W N -0.901 120.410 121.300 0.018 0.000 2.714 161 W HA 0.572 5.231 4.660 -0.001 0.000 0.353 161 W C 0.141 176.664 176.519 0.006 0.000 0.999 161 W CA -1.258 56.100 57.345 0.021 0.000 1.629 161 W CB 0.409 29.897 29.460 0.047 0.000 1.106 161 W HN -0.078 nan 8.180 nan 0.000 0.545 162 R N 2.711 123.063 120.500 -0.246 0.000 2.518 162 R HA 0.238 4.577 4.340 -0.001 0.000 0.287 162 R C 0.330 176.549 176.300 -0.136 0.000 1.135 162 R CA -0.560 55.465 56.100 -0.126 0.000 0.967 162 R CB 1.292 31.520 30.300 -0.121 0.000 1.212 162 R HN 0.244 nan 8.270 nan 0.000 0.422 163 R N 2.055 122.527 120.500 -0.047 0.000 2.840 163 R HA 0.071 4.410 4.340 -0.001 0.000 0.282 163 R C -0.060 176.219 176.300 -0.035 0.000 1.133 163 R CA 0.004 56.079 56.100 -0.043 0.000 1.208 163 R CB 0.480 30.772 30.300 -0.014 0.000 1.160 163 R HN 0.697 nan 8.270 nan 0.000 0.576 164 E N -0.908 119.275 120.200 -0.028 0.000 2.431 164 E HA 0.134 4.484 4.350 -0.001 0.000 0.200 164 E C 1.151 177.752 176.600 0.003 0.000 0.995 164 E CA 0.424 56.815 56.400 -0.016 0.000 0.915 164 E CB 0.277 29.960 29.700 -0.027 0.000 0.930 164 E HN 0.884 nan 8.360 nan 0.000 0.496 165 G N 0.712 109.512 108.800 0.000 0.000 3.371 165 G HA2 0.165 4.124 3.960 -0.001 0.000 0.248 165 G HA3 0.165 4.124 3.960 -0.001 0.000 0.248 165 G C 0.285 175.182 174.900 -0.004 0.000 1.161 165 G CA -0.402 44.698 45.100 0.001 0.000 0.796 165 G HN 0.055 nan 8.290 nan 0.000 0.539 166 I N 1.390 121.965 120.570 0.009 0.000 2.821 166 I HA 0.054 4.224 4.170 -0.001 0.000 0.294 166 I C -0.001 176.109 176.117 -0.011 0.000 1.210 166 I CA 0.741 62.035 61.300 -0.009 0.000 1.430 166 I CB 0.512 38.563 38.000 0.084 0.000 1.356 166 I HN -0.133 nan 8.210 nan 0.000 0.563 167 K N 6.648 126.960 120.400 -0.147 0.000 2.498 167 K HA 0.564 4.883 4.320 -0.001 0.000 0.254 167 K C -1.499 174.941 176.600 -0.267 0.000 0.933 167 K CA -0.923 55.304 56.287 -0.100 0.000 0.806 167 K CB 2.543 35.005 32.500 -0.064 0.000 1.301 167 K HN 0.332 nan 8.250 nan 0.000 0.432 168 Y N -0.625 119.671 120.300 -0.006 0.000 2.470 168 Y HA 0.288 4.838 4.550 -0.001 0.000 0.341 168 Y C 1.246 177.119 175.900 -0.044 0.000 1.021 168 Y CA -0.665 57.431 58.100 -0.006 0.000 1.025 168 Y CB 1.689 40.165 38.460 0.027 0.000 1.266 168 Y HN 0.713 nan 8.280 nan 0.000 0.448 169 R N 1.684 122.257 120.500 0.121 0.000 2.153 169 R HA 0.147 4.486 4.340 -0.001 0.000 0.218 169 R C 0.750 177.074 176.300 0.040 0.000 1.072 169 R CA 1.102 57.234 56.100 0.054 0.000 0.990 169 R CB -0.046 30.280 30.300 0.043 0.000 0.889 169 R HN 0.597 nan 8.270 nan 0.000 0.452 170 R N 2.140 122.684 120.500 0.072 0.000 2.287 170 R HA 0.173 4.513 4.340 -0.001 0.000 0.316 170 R C -1.366 174.937 176.300 0.006 0.000 1.050 170 R CA -0.509 55.613 56.100 0.037 0.000 0.983 170 R CB 0.197 30.529 30.300 0.054 0.000 1.140 170 R HN 0.389 nan 8.270 nan 0.000 0.528 171 N N 3.529 122.186 118.700 -0.072 0.000 2.401 171 N HA 0.034 4.774 4.740 -0.001 0.000 0.255 171 N C -0.733 174.731 175.510 -0.076 0.000 1.110 171 N CA 0.356 53.320 53.050 -0.143 0.000 0.949 171 N CB 1.542 39.800 38.487 -0.382 0.000 1.110 171 N HN 0.617 nan 8.380 nan 0.000 0.490 172 E N 2.413 122.596 120.200 -0.028 0.000 2.356 172 E HA 0.492 4.841 4.350 -0.001 0.000 0.275 172 E C -1.587 175.041 176.600 0.046 0.000 0.904 172 E CA -0.811 55.593 56.400 0.006 0.000 0.757 172 E CB 1.489 31.246 29.700 0.095 0.000 1.232 172 E HN 0.392 nan 8.360 nan 0.000 0.442 173 L N -0.342 120.838 121.223 -0.072 0.000 2.393 173 L HA 0.744 5.083 4.340 -0.001 0.000 0.260 173 L C -1.508 175.298 176.870 -0.107 0.000 1.002 173 L CA -0.718 54.124 54.840 0.003 0.000 0.818 173 L CB 1.405 43.483 42.059 0.032 0.000 1.369 173 L HN 0.383 nan 8.230 nan 0.000 0.412 174 F N 1.914 121.955 119.950 0.151 0.000 2.507 174 F HA 0.734 5.261 4.527 -0.001 0.000 0.328 174 F C -0.600 175.222 175.800 0.038 0.000 1.136 174 F CA -0.436 57.661 58.000 0.163 0.000 0.930 174 F CB 1.979 41.054 39.000 0.127 0.000 1.166 174 F HN 0.332 nan 8.300 nan 0.000 0.436 175 L N 3.545 124.863 121.223 0.159 0.000 2.334 175 L HA 0.581 4.920 4.340 -0.001 0.000 0.276 175 L C -1.037 175.807 176.870 -0.043 0.000 1.014 175 L CA -0.746 54.099 54.840 0.009 0.000 0.815 175 L CB 1.572 43.619 42.059 -0.019 0.000 1.268 175 L HN 0.420 nan 8.230 nan 0.000 0.428 176 D N 2.125 122.463 120.400 -0.104 0.000 2.408 176 D HA 0.358 4.997 4.640 -0.001 0.000 0.243 176 D C -0.742 175.483 176.300 -0.125 0.000 1.075 176 D CA -0.180 53.750 54.000 -0.117 0.000 0.832 176 D CB 2.571 43.314 40.800 -0.095 0.000 1.162 176 D HN -0.001 nan 8.370 nan 0.000 0.515 177 V N 3.806 123.641 119.914 -0.132 0.000 2.304 177 V HA 0.303 4.422 4.120 -0.001 0.000 0.269 177 V C -0.068 176.057 176.094 0.052 0.000 1.036 177 V CA -0.568 61.740 62.300 0.013 0.000 0.840 177 V CB 0.357 32.242 31.823 0.105 0.000 1.036 177 V HN 0.327 nan 8.190 nan 0.000 0.466 178 L N 5.311 126.534 121.223 0.000 0.000 2.296 178 L HA 0.665 5.005 4.340 -0.001 0.000 0.286 178 L C 0.092 176.932 176.870 -0.050 0.000 1.023 178 L CA -0.143 54.675 54.840 -0.036 0.000 0.812 178 L CB 1.283 43.294 42.059 -0.080 0.000 1.223 178 L HN 0.531 nan 8.230 nan 0.000 0.421 179 E N 1.429 121.605 120.200 -0.039 0.000 2.314 179 E HA 0.394 4.743 4.350 -0.001 0.000 0.272 179 E C -1.237 175.319 176.600 -0.073 0.000 0.884 179 E CA -0.668 55.700 56.400 -0.053 0.000 0.753 179 E CB 2.610 32.332 29.700 0.038 0.000 1.213 179 E HN 0.476 nan 8.360 nan 0.000 0.432 180 S N 2.001 117.653 115.700 -0.080 0.000 2.438 180 S HA 0.312 4.781 4.470 -0.001 0.000 0.316 180 S C -0.755 173.810 174.600 -0.059 0.000 1.084 180 S CA -0.650 57.496 58.200 -0.090 0.000 1.107 180 S CB 1.140 64.284 63.200 -0.093 0.000 0.981 180 S HN 0.302 nan 8.310 nan 0.000 0.466 181 V N 6.257 126.155 119.914 -0.027 0.000 2.383 181 V HA 0.512 4.632 4.120 -0.001 0.000 0.275 181 V C -0.693 175.442 176.094 0.067 0.000 1.036 181 V CA -0.573 61.760 62.300 0.055 0.000 0.889 181 V CB 0.943 32.896 31.823 0.217 0.000 0.985 181 V HN 0.986 nan 8.190 nan 0.000 0.459 182 N N 6.108 124.723 118.700 -0.141 0.000 2.362 182 N HA 0.617 5.356 4.740 -0.001 0.000 0.298 182 N C -1.356 174.042 175.510 -0.186 0.000 1.048 182 N CA -0.472 52.455 53.050 -0.205 0.000 0.858 182 N CB 2.565 40.715 38.487 -0.562 0.000 1.218 182 N HN 0.554 nan 8.380 nan 0.000 0.488 183 L N 1.827 122.943 121.223 -0.178 0.000 2.472 183 L HA 0.546 4.886 4.340 -0.001 0.000 0.260 183 L C -1.841 174.909 176.870 -0.200 0.000 0.963 183 L CA -0.528 54.159 54.840 -0.255 0.000 0.829 183 L CB 2.214 43.887 42.059 -0.642 0.000 1.348 183 L HN 0.463 nan 8.230 nan 0.000 0.408 184 L N 5.268 126.411 121.223 -0.132 0.000 2.372 184 L HA 0.624 4.963 4.340 -0.001 0.000 0.273 184 L C -1.278 175.543 176.870 -0.081 0.000 0.989 184 L CA -0.441 54.348 54.840 -0.084 0.000 0.841 184 L CB 1.657 43.692 42.059 -0.040 0.000 1.225 184 L HN 0.904 nan 8.230 nan 0.000 0.414 185 M N 3.952 123.504 119.600 -0.081 0.000 2.393 185 M HA 0.410 4.890 4.480 -0.001 0.000 0.316 185 M C 0.043 176.324 176.300 -0.032 0.000 1.087 185 M CA -0.128 55.138 55.300 -0.057 0.000 0.937 185 M CB 2.040 34.600 32.600 -0.066 0.000 1.668 185 M HN 0.582 nan 8.290 nan 0.000 0.438 186 S N 4.182 119.869 115.700 -0.022 0.000 2.617 186 S HA 0.490 4.960 4.470 -0.001 0.000 0.259 186 S C -2.189 172.406 174.600 -0.008 0.000 1.301 186 S CA -0.763 57.428 58.200 -0.016 0.000 0.984 186 S CB 0.017 63.209 63.200 -0.012 0.000 0.954 186 S HN 0.674 nan 8.310 nan 0.000 0.572 187 P HA 0.042 nan 4.420 nan 0.000 0.218 187 P C 0.739 178.042 177.300 0.006 0.000 1.152 187 P CA 0.957 64.057 63.100 0.001 0.000 0.826 187 P CB -0.097 31.601 31.700 -0.004 0.000 0.790 188 Q N -0.691 119.110 119.800 0.002 0.000 2.431 188 Q HA 0.288 4.628 4.340 -0.001 0.000 0.210 188 Q C 1.329 177.332 176.000 0.005 0.000 0.958 188 Q CA 0.825 56.630 55.803 0.004 0.000 0.957 188 Q CB -1.108 27.631 28.738 0.001 0.000 1.007 188 Q HN 0.234 nan 8.270 nan 0.000 0.511 189 G N -0.563 108.241 108.800 0.006 0.000 2.162 189 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 189 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 189 G C -0.125 174.776 174.900 0.002 0.000 0.976 189 G CA -0.128 44.976 45.100 0.007 0.000 0.655 189 G HN 0.214 nan 8.290 nan 0.000 0.533 190 Q N -0.071 119.728 119.800 -0.002 0.000 2.256 190 Q HA 0.535 4.874 4.340 -0.001 0.000 0.254 190 Q C 0.512 176.506 176.000 -0.011 0.000 0.916 190 Q CA -0.641 55.159 55.803 -0.004 0.000 0.932 190 Q CB 1.735 30.471 28.738 -0.003 0.000 1.207 190 Q HN 0.204 nan 8.270 nan 0.000 0.426 191 V N 5.518 125.426 119.914 -0.011 0.000 2.403 191 V HA -0.027 4.093 4.120 -0.001 0.000 0.265 191 V C 1.554 177.640 176.094 -0.013 0.000 1.034 191 V CA 0.371 62.659 62.300 -0.019 0.000 1.036 191 V CB -0.295 31.521 31.823 -0.011 0.000 1.032 191 V HN 0.723 nan 8.190 nan 0.000 0.478 192 L N 3.393 124.605 121.223 -0.018 0.000 2.240 192 L HA 0.115 4.455 4.340 -0.001 0.000 0.211 192 L C 1.039 177.909 176.870 -0.000 0.000 1.106 192 L CA 0.989 55.823 54.840 -0.010 0.000 0.793 192 L CB 0.074 42.125 42.059 -0.014 0.000 0.927 192 L HN 0.682 nan 8.230 nan 0.000 0.446 193 S N -1.324 114.375 115.700 -0.003 0.000 2.556 193 S HA 0.751 5.220 4.470 -0.001 0.000 0.280 193 S C -1.685 172.922 174.600 0.012 0.000 1.141 193 S CA -0.162 58.050 58.200 0.020 0.000 0.883 193 S CB 1.694 64.911 63.200 0.029 0.000 1.103 193 S HN 0.148 nan 8.310 nan 0.000 0.453 194 A N 3.390 126.240 122.820 0.051 0.000 2.594 194 A HA 0.866 5.186 4.320 -0.001 0.000 0.296 194 A C -1.210 176.444 177.584 0.116 0.000 1.061 194 A CA -0.535 51.516 52.037 0.022 0.000 0.689 194 A CB 1.301 20.301 19.000 0.000 0.000 1.280 194 A HN 1.517 nan 8.150 nan 0.000 0.406 195 H N -1.147 117.945 119.070 0.038 0.000 3.005 195 H HA 0.664 5.220 4.556 -0.001 0.000 0.311 195 H C -2.375 172.987 175.328 0.056 0.000 1.366 195 H CA -0.701 55.373 56.048 0.044 0.000 1.210 195 H CB 0.799 30.577 29.762 0.026 0.000 1.894 195 H HN 0.747 nan 8.280 nan 0.000 0.520 196 V N 1.500 121.533 119.914 0.198 0.000 2.656 196 V HA 0.418 4.538 4.120 -0.001 0.000 0.307 196 V C -0.277 175.921 176.094 0.173 0.000 1.051 196 V CA -0.644 61.735 62.300 0.132 0.000 0.893 196 V CB 1.941 33.847 31.823 0.139 0.000 0.999 196 V HN 0.836 nan 8.190 nan 0.000 0.426 197 S N 2.528 118.266 115.700 0.065 0.000 2.478 197 S HA 0.846 5.315 4.470 -0.001 0.000 0.312 197 S C 0.164 174.611 174.600 -0.256 0.000 1.094 197 S CA -0.486 57.674 58.200 -0.067 0.000 1.081 197 S CB 1.704 64.882 63.200 -0.037 0.000 1.007 197 S HN 1.119 nan 8.310 nan 0.000 0.475 198 G N 1.648 110.054 108.800 -0.657 0.000 2.658 198 G HA2 0.834 4.794 3.960 -0.001 0.000 0.292 198 G HA3 0.834 4.794 3.960 -0.001 0.000 0.292 198 G C -1.298 173.016 174.900 -0.977 0.000 1.320 198 G CA -1.050 43.510 45.100 -0.901 0.000 0.933 198 G HN 0.756 nan 8.290 nan 0.000 0.476 199 R N -1.191 119.010 120.500 -0.499 0.000 2.643 199 R HA 0.620 4.960 4.340 -0.001 0.000 0.269 199 R C -2.148 174.102 176.300 -0.083 0.000 1.037 199 R CA -0.788 55.153 56.100 -0.265 0.000 0.894 199 R CB 1.817 31.980 30.300 -0.228 0.000 1.238 199 R HN 0.369 nan 8.270 nan 0.000 0.459 200 V N 2.751 122.614 119.914 -0.084 0.000 2.357 200 V HA 0.357 4.476 4.120 -0.001 0.000 0.284 200 V C -0.357 175.539 176.094 -0.329 0.000 1.018 200 V CA -0.763 61.440 62.300 -0.161 0.000 0.841 200 V CB 1.552 33.231 31.823 -0.239 0.000 0.991 200 V HN 0.549 nan 8.190 nan 0.000 0.437 201 V N 6.451 126.185 119.914 -0.300 0.000 2.398 201 V HA 0.475 4.595 4.120 -0.001 0.000 0.286 201 V C 0.035 175.891 176.094 -0.396 0.000 1.026 201 V CA -0.340 61.737 62.300 -0.372 0.000 0.868 201 V CB 1.631 33.310 31.823 -0.238 0.000 0.982 201 V HN 0.898 nan 8.190 nan 0.000 0.443 202 M N 5.414 124.646 119.600 -0.614 0.000 2.404 202 M HA 0.555 5.035 4.480 -0.001 0.000 0.338 202 M C -0.842 175.355 176.300 -0.173 0.000 1.150 202 M CA -0.486 54.584 55.300 -0.383 0.000 1.016 202 M CB 1.313 33.658 32.600 -0.425 0.000 1.672 202 M HN 0.503 nan 8.290 nan 0.000 0.448 203 K N 3.278 123.661 120.400 -0.028 0.000 2.559 203 K HA 0.404 4.723 4.320 -0.001 0.000 0.249 203 K C -1.403 175.120 176.600 -0.128 0.000 0.958 203 K CA -0.497 55.762 56.287 -0.047 0.000 0.901 203 K CB 1.627 34.150 32.500 0.039 0.000 1.124 203 K HN 0.741 nan 8.250 nan 0.000 0.437 204 S N 1.547 117.033 115.700 -0.356 0.000 2.521 204 S HA 0.512 4.981 4.470 -0.001 0.000 0.295 204 S C -0.931 173.211 174.600 -0.763 0.000 1.098 204 S CA -0.902 57.086 58.200 -0.354 0.000 0.999 204 S CB 0.620 63.806 63.200 -0.023 0.000 1.034 204 S HN 0.474 nan 8.310 nan 0.000 0.483 205 Y N 1.898 122.089 120.300 -0.183 0.000 2.748 205 Y HA 0.510 5.059 4.550 -0.001 0.000 0.359 205 Y C -0.640 174.908 175.900 -0.588 0.000 1.030 205 Y CA -0.784 56.849 58.100 -0.779 0.000 1.169 205 Y CB 0.340 38.114 38.460 -1.143 0.000 1.127 205 Y HN 0.477 nan 8.280 nan 0.000 0.644 206 L N 1.125 122.296 121.223 -0.088 0.000 2.346 206 L HA 0.550 4.890 4.340 -0.001 0.000 0.276 206 L C 0.209 177.232 176.870 0.255 0.000 1.006 206 L CA -0.878 54.004 54.840 0.070 0.000 0.817 206 L CB 2.025 44.170 42.059 0.143 0.000 1.272 206 L HN 0.294 nan 8.230 nan 0.000 0.421 207 S N 1.479 117.243 115.700 0.107 0.000 2.549 207 S HA 0.549 5.018 4.470 -0.001 0.000 0.279 207 S C 0.691 175.504 174.600 0.355 0.000 1.321 207 S CA 0.707 59.025 58.200 0.196 0.000 1.054 207 S CB 1.057 64.259 63.200 0.003 0.000 0.899 207 S HN 1.013 nan 8.310 nan 0.000 0.497 208 G N 3.166 112.110 108.800 0.240 0.000 2.669 208 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.250 208 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.250 208 G C -0.589 174.394 174.900 0.138 0.000 1.247 208 G CA 0.062 45.274 45.100 0.187 0.000 0.958 208 G HN 0.590 nan 8.290 nan 0.000 0.559 209 M N 2.295 121.969 119.600 0.124 0.000 2.769 209 M HA 0.328 4.808 4.480 -0.001 0.000 0.309 209 M C -2.816 173.541 176.300 0.094 0.000 1.427 209 M CA -1.777 53.575 55.300 0.086 0.000 0.657 209 M CB 1.051 33.672 32.600 0.036 0.000 1.947 209 M HN 0.397 nan 8.290 nan 0.000 0.396 210 P HA 0.224 nan 4.420 nan 0.000 0.275 210 P C -0.651 176.694 177.300 0.076 0.000 1.227 210 P CA 0.169 63.334 63.100 0.109 0.000 0.781 210 P CB 1.028 32.832 31.700 0.173 0.000 0.906 211 E N 1.753 121.995 120.200 0.070 0.000 2.035 211 E HA 0.284 4.634 4.350 -0.001 0.000 0.271 211 E C -0.474 176.151 176.600 0.042 0.000 0.953 211 E CA -0.477 55.953 56.400 0.051 0.000 0.777 211 E CB 0.310 30.050 29.700 0.066 0.000 1.104 211 E HN 0.468 nan 8.360 nan 0.000 0.408 212 C N 2.894 122.061 119.300 -0.221 0.000 2.358 212 C HA 0.499 4.959 4.460 -0.001 0.000 0.354 212 C C 0.201 174.974 174.990 -0.362 0.000 1.183 212 C CA -0.995 57.822 59.018 -0.335 0.000 2.150 212 C CB 0.520 27.940 27.740 -0.534 0.000 2.361 212 C HN 0.627 nan 8.230 nan 0.000 0.535 213 K N 0.896 121.292 120.400 -0.005 0.000 2.502 213 K HA 0.445 4.764 4.320 -0.001 0.000 0.254 213 K C -1.337 175.535 176.600 0.454 0.000 0.947 213 K CA -0.140 56.296 56.287 0.249 0.000 0.834 213 K CB 1.296 34.008 32.500 0.352 0.000 1.112 213 K HN 0.576 nan 8.250 nan 0.000 0.427 214 F N 2.090 122.228 119.950 0.313 0.000 2.405 214 F HA 0.557 5.084 4.527 -0.000 0.000 0.355 214 F C 0.189 175.931 175.800 -0.097 0.000 1.121 214 F CA -0.696 57.418 58.000 0.190 0.000 1.112 214 F CB 1.134 40.345 39.000 0.351 0.000 1.126 214 F HN 0.520 nan 8.300 nan 0.000 0.481 215 G N 8.155 116.255 108.800 -1.167 0.000 2.544 215 G HA2 0.599 4.558 3.960 -0.001 0.000 0.313 215 G HA3 0.599 4.558 3.960 -0.001 0.000 0.313 215 G C -1.158 173.065 174.900 -1.130 0.000 1.316 215 G CA -0.914 43.374 45.100 -1.352 0.000 0.944 215 G HN 0.801 nan 8.290 nan 0.000 0.489 216 M N 0.990 120.146 119.600 -0.739 0.000 2.775 216 M HA 0.548 5.028 4.480 -0.001 0.000 0.296 216 M C -0.829 175.325 176.300 -0.244 0.000 1.248 216 M CA -1.197 53.820 55.300 -0.472 0.000 0.800 216 M CB 1.973 34.319 32.600 -0.424 0.000 1.765 216 M HN 0.313 nan 8.290 nan 0.000 0.472 217 N N 0.514 119.125 118.700 -0.148 0.000 2.819 217 N HA 0.086 4.826 4.740 -0.001 0.000 0.284 217 N C -0.967 174.500 175.510 -0.072 0.000 1.196 217 N CA -0.037 52.962 53.050 -0.084 0.000 1.114 217 N CB -0.317 38.137 38.487 -0.055 0.000 1.437 217 N HN 0.686 nan 8.380 nan 0.000 0.518 218 D N 0.845 121.206 120.400 -0.066 0.000 2.462 218 D HA 0.132 4.772 4.640 -0.001 0.000 0.221 218 D C 0.839 177.131 176.300 -0.013 0.000 1.173 218 D CA -0.089 53.887 54.000 -0.040 0.000 0.831 218 D CB 0.395 41.172 40.800 -0.039 0.000 1.001 218 D HN 0.319 nan 8.370 nan 0.000 0.499 219 K N 0.041 120.436 120.400 -0.009 0.000 2.009 219 K HA -0.014 4.306 4.320 -0.001 0.000 0.210 219 K C 0.757 177.361 176.600 0.006 0.000 1.049 219 K CA 0.915 57.204 56.287 0.003 0.000 0.929 219 K CB 0.294 32.796 32.500 0.004 0.000 0.714 219 K HN 0.157 nan 8.250 nan 0.000 0.440 239 Q N 0.724 120.513 119.800 -0.018 0.000 2.274 239 Q HA 0.683 5.022 4.340 -0.001 0.000 0.268 239 Q C -1.333 174.656 176.000 -0.018 0.000 1.015 239 Q CA -0.793 54.997 55.803 -0.022 0.000 0.775 239 Q CB 2.244 30.965 28.738 -0.027 0.000 1.256 239 Q HN 0.968 nan 8.270 nan 0.000 0.442 240 S N 1.676 117.366 115.700 -0.016 0.000 2.592 240 S HA 0.817 5.286 4.470 -0.001 0.000 0.275 240 S C -0.868 173.726 174.600 -0.010 0.000 1.169 240 S CA -0.853 57.339 58.200 -0.013 0.000 0.958 240 S CB 0.613 63.808 63.200 -0.007 0.000 1.095 240 S HN 0.632 nan 8.310 nan 0.000 0.471 241 I N -0.413 120.149 120.570 -0.014 0.000 2.730 241 I HA 0.980 5.150 4.170 -0.001 0.000 0.298 241 I C -0.390 175.724 176.117 -0.005 0.000 1.089 241 I CA -1.448 59.848 61.300 -0.007 0.000 1.041 241 I CB 1.879 39.873 38.000 -0.009 0.000 1.235 241 I HN 0.808 nan 8.210 nan 0.000 0.423 242 A N 6.517 129.343 122.820 0.011 0.000 2.290 242 A HA 0.796 5.116 4.320 -0.001 0.000 0.310 242 A C -0.499 177.101 177.584 0.027 0.000 1.202 242 A CA -0.544 51.504 52.037 0.018 0.000 0.837 242 A CB 0.466 19.481 19.000 0.025 0.000 1.139 242 A HN 0.722 nan 8.150 nan 0.000 0.509 243 I N 2.804 123.390 120.570 0.025 0.000 2.330 243 I HA 0.173 4.342 4.170 -0.001 0.000 0.289 243 I C -0.007 176.143 176.117 0.055 0.000 1.001 243 I CA -0.626 60.700 61.300 0.042 0.000 1.193 243 I CB 1.669 39.677 38.000 0.013 0.000 1.345 243 I HN 0.726 nan 8.210 nan 0.000 0.461 244 D N 4.226 124.665 120.400 0.065 0.000 2.077 244 D HA -0.112 4.527 4.640 -0.001 0.000 0.193 244 D C 0.480 176.808 176.300 0.047 0.000 0.989 244 D CA 1.619 55.648 54.000 0.049 0.000 0.831 244 D CB 0.157 40.982 40.800 0.042 0.000 0.979 244 D HN 0.696 nan 8.370 nan 0.000 0.449 245 D N -1.378 119.054 120.400 0.053 0.000 2.744 245 D HA 0.441 5.081 4.640 -0.001 0.000 0.304 245 D C -0.563 175.767 176.300 0.050 0.000 1.179 245 D CA -0.700 53.327 54.000 0.046 0.000 1.024 245 D CB 2.547 43.363 40.800 0.025 0.000 1.453 245 D HN 0.372 nan 8.370 nan 0.000 0.529 246 C N -1.945 117.366 119.300 0.018 0.000 3.068 246 C HA 0.707 5.167 4.460 -0.001 0.000 0.344 246 C C -1.019 173.900 174.990 -0.120 0.000 1.223 246 C CA -0.485 58.497 59.018 -0.060 0.000 1.153 246 C CB 0.764 28.438 27.740 -0.110 0.000 1.396 246 C HN 0.939 nan 8.230 nan 0.000 0.485 247 T N -0.524 113.880 114.554 -0.249 0.000 2.900 247 T HA 0.835 5.185 4.350 -0.001 0.000 0.295 247 T C -0.979 173.487 174.700 -0.390 0.000 1.044 247 T CA -0.368 61.627 62.100 -0.175 0.000 0.995 247 T CB 1.525 70.352 68.868 -0.068 0.000 1.072 247 T HN 0.780 nan 8.240 nan 0.000 0.473 248 F N 0.191 120.149 119.950 0.013 0.000 2.594 248 F HA 0.481 5.008 4.527 -0.001 0.000 0.335 248 F C 0.778 176.574 175.800 -0.007 0.000 1.058 248 F CA -1.178 56.826 58.000 0.008 0.000 0.981 248 F CB 1.282 40.291 39.000 0.016 0.000 1.289 248 F HN 0.711 nan 8.300 nan 0.000 0.490 249 H N 2.116 121.261 119.070 0.125 0.000 2.610 249 H HA 0.066 4.621 4.556 -0.001 0.000 0.336 249 H C 0.918 176.179 175.328 -0.112 0.000 1.087 249 H CA -0.059 55.979 56.048 -0.016 0.000 1.405 249 H CB 1.545 31.319 29.762 0.020 0.000 1.460 249 H HN 0.875 nan 8.280 nan 0.000 0.538 250 Q N 3.077 122.491 119.800 -0.645 0.000 2.197 250 Q HA -0.240 4.100 4.340 -0.001 0.000 0.211 250 Q C 2.093 177.794 176.000 -0.499 0.000 0.993 250 Q CA 2.352 57.854 55.803 -0.502 0.000 0.883 250 Q CB -0.886 27.532 28.738 -0.533 0.000 0.916 250 Q HN 0.713 nan 8.270 nan 0.000 0.418 251 C N 0.031 118.916 119.300 -0.691 0.000 2.430 251 C HA 0.241 4.700 4.460 -0.001 0.000 0.288 251 C C 1.202 176.222 174.990 0.051 0.000 1.448 251 C CA -0.710 58.014 59.018 -0.489 0.000 1.784 251 C CB -1.128 26.272 27.740 -0.566 0.000 1.776 251 C HN 0.297 nan 8.230 nan 0.000 0.547 252 V N 3.206 123.146 119.914 0.043 0.000 2.508 252 V HA 0.285 4.405 4.120 -0.001 0.000 0.281 252 V C 0.342 176.444 176.094 0.014 0.000 1.041 252 V CA 0.243 62.588 62.300 0.075 0.000 1.016 252 V CB 0.347 32.144 31.823 -0.044 0.000 0.984 252 V HN 0.396 nan 8.190 nan 0.000 0.478 253 R N 5.578 126.114 120.500 0.059 0.000 2.565 253 R HA 0.278 4.617 4.340 -0.001 0.000 0.286 253 R C 0.907 177.178 176.300 -0.049 0.000 1.256 253 R CA -0.615 55.502 56.100 0.028 0.000 1.238 253 R CB 0.233 30.579 30.300 0.077 0.000 1.153 253 R HN 0.559 nan 8.270 nan 0.000 0.553 254 L N 0.416 121.574 121.223 -0.109 0.000 2.318 254 L HA -0.387 3.953 4.340 -0.001 0.000 0.240 254 L C 1.036 177.829 176.870 -0.128 0.000 1.135 254 L CA 2.154 56.898 54.840 -0.160 0.000 0.850 254 L CB -1.901 40.115 42.059 -0.072 0.000 0.970 254 L HN 0.452 nan 8.230 nan 0.000 0.442 261 R N 0.959 121.486 120.500 0.045 0.000 2.531 261 R HA 0.614 4.954 4.340 -0.001 0.000 0.293 261 R C -1.711 174.625 176.300 0.060 0.000 1.124 261 R CA -0.181 55.947 56.100 0.045 0.000 0.945 261 R CB 1.115 31.435 30.300 0.034 0.000 1.195 261 R HN 0.484 nan 8.270 nan 0.000 0.433 262 S N 2.657 118.405 115.700 0.081 0.000 2.759 262 S HA 0.665 5.135 4.470 -0.001 0.000 0.310 262 S C -0.087 174.586 174.600 0.121 0.000 1.123 262 S CA -0.716 57.548 58.200 0.108 0.000 0.959 262 S CB 1.009 64.287 63.200 0.131 0.000 1.172 262 S HN 0.681 nan 8.310 nan 0.000 0.539 263 I N 1.764 122.454 120.570 0.201 0.000 2.441 263 I HA 0.274 4.444 4.170 -0.001 0.000 0.287 263 I C 0.149 176.484 176.117 0.363 0.000 1.049 263 I CA 0.585 62.039 61.300 0.257 0.000 1.381 263 I CB 0.881 39.139 38.000 0.430 0.000 1.409 263 I HN 0.260 nan 8.210 nan 0.000 0.523 264 S N 6.269 122.149 115.700 0.301 0.000 2.532 264 S HA 0.843 5.313 4.470 -0.001 0.000 0.299 264 S C -0.773 174.041 174.600 0.358 0.000 1.105 264 S CA -0.545 57.795 58.200 0.233 0.000 1.018 264 S CB 1.052 64.319 63.200 0.111 0.000 1.021 264 S HN 0.452 nan 8.310 nan 0.000 0.483 265 F N 0.151 120.199 119.950 0.163 0.000 2.741 265 F HA 0.703 5.229 4.527 -0.001 0.000 0.313 265 F C -1.753 174.169 175.800 0.203 0.000 1.153 265 F CA -1.360 56.746 58.000 0.176 0.000 0.931 265 F CB 0.857 39.958 39.000 0.168 0.000 1.335 265 F HN 0.323 nan 8.300 nan 0.000 0.460 266 I N 3.396 124.221 120.570 0.426 0.000 2.464 266 I HA 0.336 4.505 4.170 -0.001 0.000 0.277 266 I C -2.560 173.888 176.117 0.551 0.000 1.040 266 I CA -2.042 59.469 61.300 0.351 0.000 1.153 266 I CB 1.976 40.143 38.000 0.279 0.000 1.274 266 I HN 0.296 nan 8.210 nan 0.000 0.469 267 P HA 0.341 nan 4.420 nan 0.000 0.277 267 P C -2.680 174.652 177.300 0.055 0.000 1.240 267 P CA -1.736 61.451 63.100 0.146 0.000 0.798 267 P CB 0.333 32.217 31.700 0.307 0.000 0.979 268 P HA 0.118 nan 4.420 nan 0.000 0.272 268 P C -0.498 176.793 177.300 -0.015 0.000 1.254 268 P CA 0.249 63.332 63.100 -0.029 0.000 0.795 268 P CB 0.180 31.711 31.700 -0.282 0.000 1.022 269 D N -1.353 119.089 120.400 0.071 0.000 2.229 269 D HA 0.524 5.164 4.640 -0.001 0.000 0.249 269 D C 0.566 176.903 176.300 0.061 0.000 1.027 269 D CA 0.357 54.410 54.000 0.088 0.000 0.923 269 D CB 0.621 41.523 40.800 0.171 0.000 1.174 269 D HN 0.603 nan 8.370 nan 0.000 0.443 270 G N 1.811 110.580 108.800 -0.051 0.000 2.499 270 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.232 270 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.232 270 G C -0.567 174.320 174.900 -0.022 0.000 1.251 270 G CA -0.133 44.954 45.100 -0.022 0.000 0.917 270 G HN 0.700 nan 8.290 nan 0.000 0.580 271 E N 0.588 120.820 120.200 0.053 0.000 2.175 271 E HA 0.625 4.974 4.350 -0.001 0.000 0.278 271 E C -0.880 175.803 176.600 0.138 0.000 0.969 271 E CA -0.524 55.908 56.400 0.052 0.000 0.796 271 E CB 1.190 30.897 29.700 0.011 0.000 1.104 271 E HN 1.060 nan 8.360 nan 0.000 0.395 272 F N 0.807 120.668 119.950 -0.148 0.000 2.654 272 F HA 0.396 4.922 4.527 -0.001 0.000 0.308 272 F C -1.004 174.657 175.800 -0.233 0.000 1.108 272 F CA -1.189 56.688 58.000 -0.205 0.000 0.957 272 F CB 1.012 39.807 39.000 -0.342 0.000 1.309 272 F HN 0.312 nan 8.300 nan 0.000 0.446 273 E N 2.986 123.007 120.200 -0.298 0.000 2.129 273 E HA 0.212 4.561 4.350 -0.001 0.000 0.283 273 E C 0.158 176.484 176.600 -0.457 0.000 1.080 273 E CA -0.424 55.754 56.400 -0.369 0.000 0.867 273 E CB 1.164 30.773 29.700 -0.152 0.000 1.056 273 E HN 0.861 nan 8.360 nan 0.000 0.404 274 L N 6.140 126.908 121.223 -0.758 0.000 2.131 274 L HA 0.094 4.433 4.340 -0.001 0.000 0.206 274 L C 0.425 177.163 176.870 -0.219 0.000 1.087 274 L CA 1.410 55.903 54.840 -0.578 0.000 0.767 274 L CB -0.048 41.501 42.059 -0.850 0.000 0.917 274 L HN 0.747 nan 8.230 nan 0.000 0.441 275 M N -2.004 117.446 119.600 -0.250 0.000 2.694 275 M HA 0.388 4.867 4.480 -0.001 0.000 0.276 275 M C -1.025 175.174 176.300 -0.169 0.000 1.167 275 M CA -0.833 54.323 55.300 -0.240 0.000 0.849 275 M CB 1.910 34.306 32.600 -0.339 0.000 1.705 275 M HN -0.166 nan 8.290 nan 0.000 0.504 276 R N 1.802 122.184 120.500 -0.197 0.000 2.561 276 R HA 0.810 5.150 4.340 -0.001 0.000 0.297 276 R C -2.181 174.048 176.300 -0.117 0.000 0.969 276 R CA -0.413 55.570 56.100 -0.195 0.000 0.879 276 R CB 1.877 32.071 30.300 -0.177 0.000 1.178 276 R HN 0.828 nan 8.270 nan 0.000 0.445 277 Y N -0.129 120.095 120.300 -0.127 0.000 2.638 277 Y HA 0.592 5.142 4.550 -0.000 0.000 0.335 277 Y C -1.486 174.393 175.900 -0.035 0.000 1.155 277 Y CA -1.320 56.725 58.100 -0.091 0.000 1.046 277 Y CB 1.321 39.734 38.460 -0.078 0.000 1.303 277 Y HN 0.443 nan 8.280 nan 0.000 0.460 278 R N 0.919 121.522 120.500 0.172 0.000 2.686 278 R HA 0.802 5.141 4.340 -0.001 0.000 0.286 278 R C -1.653 174.759 176.300 0.188 0.000 0.969 278 R CA -0.528 55.646 56.100 0.123 0.000 0.898 278 R CB 2.428 32.744 30.300 0.027 0.000 1.183 278 R HN 1.000 nan 8.270 nan 0.000 0.456 279 T N 0.949 115.617 114.554 0.190 0.000 2.909 279 T HA 0.327 4.677 4.350 -0.001 0.000 0.299 279 T C 0.229 175.022 174.700 0.154 0.000 1.073 279 T CA -0.381 61.817 62.100 0.164 0.000 0.999 279 T CB 1.900 70.886 68.868 0.196 0.000 1.098 279 T HN 0.780 nan 8.240 nan 0.000 0.477 280 T N -1.709 112.915 114.554 0.118 0.000 3.029 280 T HA 0.256 4.606 4.350 -0.001 0.000 0.256 280 T C 0.397 175.146 174.700 0.083 0.000 0.914 280 T CA -0.272 61.895 62.100 0.113 0.000 0.880 280 T CB 0.290 69.211 68.868 0.089 0.000 1.246 280 T HN 0.318 nan 8.240 nan 0.000 0.523 281 K N 2.086 122.528 120.400 0.070 0.000 2.123 281 K HA 0.487 4.807 4.320 -0.001 0.000 0.259 281 K C -0.423 176.209 176.600 0.053 0.000 0.960 281 K CA -0.353 55.966 56.287 0.053 0.000 0.872 281 K CB 0.695 33.219 32.500 0.041 0.000 1.079 281 K HN 0.391 nan 8.250 nan 0.000 0.440 282 D N -0.007 120.420 120.400 0.045 0.000 2.811 282 D HA -0.199 4.441 4.640 -0.001 0.000 0.231 282 D C 0.017 176.350 176.300 0.055 0.000 1.157 282 D CA 0.719 54.743 54.000 0.041 0.000 0.716 282 D CB -1.360 39.458 40.800 0.029 0.000 1.077 282 D HN 0.508 nan 8.370 nan 0.000 0.428 283 I N 0.736 121.349 120.570 0.071 0.000 2.618 283 I HA -0.032 4.137 4.170 -0.001 0.000 0.284 283 I C 1.383 177.564 176.117 0.106 0.000 1.146 283 I CA 0.076 61.434 61.300 0.097 0.000 1.425 283 I CB 0.437 38.498 38.000 0.100 0.000 1.383 283 I HN -0.081 nan 8.210 nan 0.000 0.562 284 I N 7.563 128.219 120.570 0.142 0.000 2.308 284 I HA 0.134 4.303 4.170 -0.001 0.000 0.293 284 I C -0.036 176.211 176.117 0.216 0.000 1.078 284 I CA -0.267 61.127 61.300 0.157 0.000 1.292 284 I CB 0.226 38.338 38.000 0.186 0.000 1.423 284 I HN 0.328 nan 8.210 nan 0.000 0.493 285 L N 9.376 130.714 121.223 0.191 0.000 2.407 285 L HA 0.164 4.504 4.340 -0.001 0.000 0.282 285 L C -1.238 175.781 176.870 0.248 0.000 1.110 285 L CA -1.431 53.575 54.840 0.276 0.000 0.863 285 L CB 0.260 42.440 42.059 0.201 0.000 1.207 285 L HN 0.392 nan 8.230 nan 0.000 0.454 286 P HA -0.113 nan 4.420 nan 0.000 0.219 286 P C -0.237 176.902 177.300 -0.268 0.000 1.146 286 P CA 1.324 64.440 63.100 0.027 0.000 0.808 286 P CB 0.171 31.717 31.700 -0.258 0.000 0.779 287 F N -1.654 118.318 119.950 0.037 0.000 2.565 287 F HA 0.526 5.053 4.527 -0.001 0.000 0.313 287 F C 0.613 176.538 175.800 0.209 0.000 1.091 287 F CA -1.178 56.853 58.000 0.052 0.000 0.915 287 F CB 1.802 40.733 39.000 -0.116 0.000 1.208 287 F HN -0.491 nan 8.300 nan 0.000 0.453 288 R N 1.671 122.355 120.500 0.307 0.000 2.445 288 R HA 0.783 5.123 4.340 -0.001 0.000 0.308 288 R C -2.009 174.429 176.300 0.230 0.000 0.961 288 R CA -0.496 55.733 56.100 0.215 0.000 0.862 288 R CB 1.462 31.831 30.300 0.116 0.000 1.144 288 R HN 0.479 nan 8.270 nan 0.000 0.447 289 V N 6.769 126.804 119.914 0.201 0.000 2.384 289 V HA 0.453 4.573 4.120 -0.001 0.000 0.287 289 V C -0.414 175.756 176.094 0.127 0.000 1.020 289 V CA -0.644 61.762 62.300 0.177 0.000 0.850 289 V CB 1.429 33.362 31.823 0.183 0.000 0.987 289 V HN 0.662 nan 8.190 nan 0.000 0.436 290 I N 8.413 129.055 120.570 0.120 0.000 2.405 290 I HA 0.417 4.586 4.170 -0.001 0.000 0.280 290 I C -2.310 173.860 176.117 0.087 0.000 1.027 290 I CA -1.608 59.745 61.300 0.088 0.000 1.161 290 I CB 1.879 39.924 38.000 0.075 0.000 1.300 290 I HN 0.456 nan 8.210 nan 0.000 0.463 291 P HA 0.459 nan 4.420 nan 0.000 0.290 291 P C -1.148 176.185 177.300 0.055 0.000 1.275 291 P CA -0.715 62.429 63.100 0.073 0.000 0.841 291 P CB 2.247 33.989 31.700 0.071 0.000 1.042 292 L N 3.319 124.573 121.223 0.052 0.000 2.482 292 L HA 0.400 4.740 4.340 -0.001 0.000 0.269 292 L C -0.865 176.032 176.870 0.045 0.000 0.967 292 L CA -0.764 54.101 54.840 0.041 0.000 0.851 292 L CB 1.813 43.892 42.059 0.032 0.000 1.242 292 L HN 0.238 nan 8.230 nan 0.000 0.404 293 V N 2.228 122.172 119.914 0.050 0.000 2.555 293 V HA 0.750 4.870 4.120 -0.001 0.000 0.302 293 V C -0.474 175.650 176.094 0.051 0.000 1.038 293 V CA -0.723 61.616 62.300 0.064 0.000 0.887 293 V CB 1.801 33.684 31.823 0.100 0.000 0.991 293 V HN 0.828 nan 8.190 nan 0.000 0.434 294 R N 2.246 122.772 120.500 0.043 0.000 2.575 294 R HA 0.504 4.844 4.340 -0.001 0.000 0.293 294 R C -0.748 175.570 176.300 0.030 0.000 0.983 294 R CA -0.460 55.659 56.100 0.031 0.000 0.887 294 R CB 2.263 32.573 30.300 0.017 0.000 1.184 294 R HN 0.969 nan 8.270 nan 0.000 0.445 295 E N 2.150 122.369 120.200 0.032 0.000 2.266 295 E HA 0.287 4.637 4.350 -0.001 0.000 0.277 295 E C -0.913 175.692 176.600 0.009 0.000 1.018 295 E CA -0.714 55.701 56.400 0.025 0.000 0.840 295 E CB 2.348 32.070 29.700 0.037 0.000 1.082 295 E HN 0.148 nan 8.360 nan 0.000 0.395 296 V N 3.477 123.389 119.914 -0.003 0.000 2.340 296 V HA 0.332 4.451 4.120 -0.001 0.000 0.277 296 V C 0.829 176.916 176.094 -0.012 0.000 1.017 296 V CA 0.296 62.591 62.300 -0.009 0.000 0.820 296 V CB 0.393 32.206 31.823 -0.017 0.000 1.028 296 V HN 1.048 nan 8.190 nan 0.000 0.436 297 G N 5.237 114.033 108.800 -0.006 0.000 2.634 297 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.318 297 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.318 297 G C 0.755 175.650 174.900 -0.009 0.000 1.207 297 G CA 1.060 46.156 45.100 -0.007 0.000 0.987 297 G HN 0.765 nan 8.290 nan 0.000 0.547 298 R N -1.187 119.303 120.500 -0.016 0.000 2.544 298 R HA 0.410 4.749 4.340 -0.001 0.000 0.303 298 R C 2.248 178.526 176.300 -0.036 0.000 0.939 298 R CA 1.212 57.299 56.100 -0.021 0.000 1.102 298 R CB -0.011 30.279 30.300 -0.016 0.000 1.440 298 R HN 0.635 nan 8.270 nan 0.000 0.532 299 T N 0.546 115.079 114.554 -0.036 0.000 3.054 299 T HA 0.277 4.627 4.350 -0.001 0.000 0.259 299 T C 0.398 175.062 174.700 -0.059 0.000 1.092 299 T CA 0.788 62.860 62.100 -0.046 0.000 1.121 299 T CB 0.124 68.970 68.868 -0.037 0.000 0.912 299 T HN 0.182 nan 8.240 nan 0.000 0.489 300 K N 0.306 120.674 120.400 -0.054 0.000 2.508 300 K HA 0.646 4.966 4.320 -0.001 0.000 0.260 300 K C -1.704 174.863 176.600 -0.055 0.000 0.949 300 K CA -0.633 55.617 56.287 -0.062 0.000 0.834 300 K CB 2.525 34.994 32.500 -0.050 0.000 1.365 300 K HN -0.037 nan 8.250 nan 0.000 0.437 301 L N 2.176 123.358 121.223 -0.068 0.000 2.381 301 L HA 0.361 4.701 4.340 -0.001 0.000 0.274 301 L C -0.784 176.064 176.870 -0.037 0.000 0.988 301 L CA -0.770 54.043 54.840 -0.045 0.000 0.824 301 L CB 1.784 43.805 42.059 -0.063 0.000 1.263 301 L HN 0.445 nan 8.230 nan 0.000 0.410 302 E N 3.759 123.951 120.200 -0.013 0.000 2.109 302 E HA 0.415 4.765 4.350 -0.001 0.000 0.278 302 E C -1.010 175.593 176.600 0.004 0.000 0.954 302 E CA -0.333 56.059 56.400 -0.014 0.000 0.779 302 E CB 2.334 32.028 29.700 -0.011 0.000 1.093 302 E HN 0.135 nan 8.360 nan 0.000 0.401 303 V N 3.611 123.523 119.914 -0.003 0.000 2.487 303 V HA 0.365 4.485 4.120 -0.001 0.000 0.298 303 V C -0.025 176.066 176.094 -0.004 0.000 1.028 303 V CA -0.833 61.476 62.300 0.015 0.000 0.860 303 V CB 2.076 33.920 31.823 0.034 0.000 0.991 303 V HN 0.426 nan 8.190 nan 0.000 0.427 304 K N 3.795 124.200 120.400 0.008 0.000 2.376 304 K HA 0.781 5.101 4.320 -0.001 0.000 0.257 304 K C -1.787 174.831 176.600 0.029 0.000 0.939 304 K CA -0.453 55.832 56.287 -0.003 0.000 0.809 304 K CB 2.043 34.541 32.500 -0.002 0.000 1.121 304 K HN 0.480 nan 8.250 nan 0.000 0.425 305 V N 4.614 124.547 119.914 0.031 0.000 2.487 305 V HA 0.383 4.503 4.120 -0.001 0.000 0.298 305 V C -0.687 175.499 176.094 0.154 0.000 1.028 305 V CA -0.901 61.465 62.300 0.109 0.000 0.860 305 V CB 1.782 33.709 31.823 0.173 0.000 0.991 305 V HN 0.535 nan 8.190 nan 0.000 0.427 306 V N 6.378 126.390 119.914 0.164 0.000 2.513 306 V HA 0.599 4.719 4.120 -0.001 0.000 0.299 306 V C -0.224 176.003 176.094 0.221 0.000 1.035 306 V CA -0.516 61.895 62.300 0.186 0.000 0.889 306 V CB 1.838 33.732 31.823 0.118 0.000 0.988 306 V HN 0.809 nan 8.190 nan 0.000 0.440 307 I N 1.828 122.553 120.570 0.259 0.000 2.569 307 I HA 0.734 4.903 4.170 -0.001 0.000 0.296 307 I C -0.651 175.592 176.117 0.211 0.000 1.028 307 I CA -0.778 60.661 61.300 0.232 0.000 1.082 307 I CB 2.002 40.096 38.000 0.158 0.000 1.264 307 I HN 0.400 nan 8.210 nan 0.000 0.429 308 K N 3.639 124.163 120.400 0.206 0.000 2.471 308 K HA 0.416 4.736 4.320 -0.001 0.000 0.252 308 K C -0.863 175.688 176.600 -0.081 0.000 0.938 308 K CA -0.648 55.680 56.287 0.067 0.000 0.796 308 K CB 2.320 34.833 32.500 0.021 0.000 1.161 308 K HN 0.834 nan 8.250 nan 0.000 0.425 309 S N 1.583 117.089 115.700 -0.322 0.000 2.474 309 S HA 0.106 4.576 4.470 -0.001 0.000 0.276 309 S C 0.150 174.306 174.600 -0.740 0.000 1.227 309 S CA -0.756 56.932 58.200 -0.852 0.000 1.050 309 S CB 0.634 63.130 63.200 -1.173 0.000 0.939 309 S HN 0.565 nan 8.310 nan 0.000 0.490 310 N N 3.118 121.527 118.700 -0.485 0.000 3.331 310 N HA 0.363 5.103 4.740 -0.001 0.000 0.303 310 N C -1.032 174.419 175.510 -0.098 0.000 1.326 310 N CA -0.789 52.127 53.050 -0.223 0.000 1.207 310 N CB -0.944 37.508 38.487 -0.059 0.000 1.477 310 N HN 0.678 nan 8.380 nan 0.000 0.541 311 F N -2.066 117.733 119.950 -0.251 0.000 2.817 311 F HA 0.483 5.010 4.527 -0.001 0.000 0.317 311 F C -0.237 175.418 175.800 -0.242 0.000 1.168 311 F CA -1.475 56.333 58.000 -0.320 0.000 0.911 311 F CB 0.620 39.383 39.000 -0.395 0.000 1.337 311 F HN -0.309 nan 8.300 nan 0.000 0.464 312 K N 1.602 121.995 120.400 -0.013 0.000 2.550 312 K HA 0.075 4.395 4.320 -0.001 0.000 0.280 312 K C -1.910 174.692 176.600 0.003 0.000 0.987 312 K CA -0.736 55.532 56.287 -0.032 0.000 1.048 312 K CB 0.409 32.894 32.500 -0.025 0.000 0.879 312 K HN 0.355 nan 8.250 nan 0.000 0.491 313 P HA -0.111 nan 4.420 nan 0.000 0.226 313 P C 0.549 177.857 177.300 0.013 0.000 1.153 313 P CA 0.952 64.021 63.100 -0.051 0.000 0.777 313 P CB 0.232 31.897 31.700 -0.058 0.000 0.794 314 S N -1.546 114.174 115.700 0.034 0.000 2.527 314 S HA 0.083 4.552 4.470 -0.001 0.000 0.222 314 S C 0.781 175.435 174.600 0.090 0.000 0.985 314 S CA 0.099 58.330 58.200 0.051 0.000 0.921 314 S CB -0.713 62.509 63.200 0.038 0.000 0.772 314 S HN 0.055 nan 8.310 nan 0.000 0.529 315 L N 2.023 123.332 121.223 0.143 0.000 2.307 315 L HA 0.507 4.846 4.340 -0.001 0.000 0.282 315 L C -0.389 176.659 176.870 0.297 0.000 1.051 315 L CA -0.548 54.413 54.840 0.203 0.000 0.804 315 L CB 1.378 43.584 42.059 0.245 0.000 1.197 315 L HN 0.154 nan 8.230 nan 0.000 0.431 316 L N 2.790 124.146 121.223 0.221 0.000 2.317 316 L HA 0.631 4.971 4.340 -0.001 0.000 0.281 316 L C 0.280 177.274 176.870 0.207 0.000 1.024 316 L CA -0.446 54.535 54.840 0.235 0.000 0.810 316 L CB 1.890 44.032 42.059 0.137 0.000 1.240 316 L HN 0.708 nan 8.230 nan 0.000 0.427 317 A N 3.731 126.730 122.820 0.299 0.000 2.286 317 A HA 0.664 4.984 4.320 -0.001 0.000 0.286 317 A C -0.591 177.091 177.584 0.163 0.000 1.097 317 A CA -0.353 51.806 52.037 0.204 0.000 0.821 317 A CB 1.131 20.363 19.000 0.387 0.000 1.076 317 A HN 0.760 nan 8.150 nan 0.000 0.490 318 Q N -0.453 119.414 119.800 0.112 0.000 2.495 318 Q HA 0.613 4.952 4.340 -0.001 0.000 0.287 318 Q C -1.034 174.987 176.000 0.035 0.000 1.078 318 Q CA -1.024 54.816 55.803 0.062 0.000 0.793 318 Q CB 1.047 29.807 28.738 0.037 0.000 1.459 318 Q HN 0.598 nan 8.270 nan 0.000 0.422 319 K N 0.547 120.945 120.400 -0.004 0.000 3.150 319 K HA -0.163 4.156 4.320 -0.001 0.000 0.267 319 K C -0.862 175.697 176.600 -0.069 0.000 1.028 319 K CA 0.523 56.786 56.287 -0.040 0.000 0.753 319 K CB -1.676 30.795 32.500 -0.048 0.000 1.288 319 K HN 0.522 nan 8.250 nan 0.000 0.473 320 I N 0.963 121.475 120.570 -0.097 0.000 2.474 320 I HA 0.131 4.301 4.170 -0.001 0.000 0.287 320 I C 0.518 176.484 176.117 -0.252 0.000 1.048 320 I CA 0.085 61.266 61.300 -0.198 0.000 1.383 320 I CB 1.024 38.844 38.000 -0.299 0.000 1.412 320 I HN 0.147 nan 8.210 nan 0.000 0.531 321 E N 5.845 125.897 120.200 -0.247 0.000 2.275 321 E HA 0.549 4.898 4.350 -0.001 0.000 0.270 321 E C -1.874 174.618 176.600 -0.180 0.000 0.882 321 E CA -0.638 55.643 56.400 -0.199 0.000 0.758 321 E CB 2.301 31.932 29.700 -0.115 0.000 1.195 321 E HN 0.353 nan 8.360 nan 0.000 0.419 322 V N 4.421 124.261 119.914 -0.123 0.000 2.495 322 V HA 0.520 4.639 4.120 -0.001 0.000 0.298 322 V C -0.162 176.006 176.094 0.123 0.000 1.031 322 V CA -0.796 61.510 62.300 0.009 0.000 0.871 322 V CB 1.568 33.461 31.823 0.117 0.000 0.988 322 V HN 0.619 nan 8.190 nan 0.000 0.432 323 R N 4.741 125.308 120.500 0.111 0.000 2.409 323 R HA 0.668 5.007 4.340 -0.001 0.000 0.313 323 R C -1.627 174.757 176.300 0.140 0.000 0.953 323 R CA -0.587 55.586 56.100 0.122 0.000 0.849 323 R CB 1.161 31.507 30.300 0.076 0.000 1.171 323 R HN 0.721 nan 8.270 nan 0.000 0.458 324 I N 7.210 127.879 120.570 0.165 0.000 2.328 324 I HA 0.340 4.510 4.170 -0.001 0.000 0.287 324 I C -1.920 174.313 176.117 0.194 0.000 1.012 324 I CA -2.429 58.973 61.300 0.171 0.000 1.195 324 I CB 1.770 39.869 38.000 0.165 0.000 1.350 324 I HN 0.450 nan 8.210 nan 0.000 0.464 325 P HA 0.118 nan 4.420 nan 0.000 0.271 325 P C -0.503 177.018 177.300 0.369 0.000 1.216 325 P CA -0.152 63.114 63.100 0.276 0.000 0.776 325 P CB 0.783 32.648 31.700 0.276 0.000 0.881 326 T N 0.023 114.749 114.554 0.287 0.000 2.885 326 T HA 0.581 4.930 4.350 -0.001 0.000 0.285 326 T C -2.721 171.940 174.700 -0.066 0.000 1.019 326 T CA -2.784 59.365 62.100 0.082 0.000 1.010 326 T CB 0.956 69.865 68.868 0.069 0.000 1.022 326 T HN 0.094 nan 8.240 nan 0.000 0.466 327 P HA 0.109 nan 4.420 nan 0.000 0.272 327 P C 0.620 177.750 177.300 -0.284 0.000 1.243 327 P CA -0.446 62.108 63.100 -0.909 0.000 0.803 327 P CB 0.325 31.271 31.700 -1.257 0.000 0.974 328 L N -0.243 120.876 121.223 -0.175 0.000 2.270 328 L HA -0.000 4.339 4.340 -0.001 0.000 0.210 328 L C 1.439 178.269 176.870 -0.068 0.000 1.104 328 L CA 1.321 56.133 54.840 -0.047 0.000 0.804 328 L CB -1.400 40.666 42.059 0.011 0.000 0.937 328 L HN 0.376 nan 8.230 nan 0.000 0.450 329 N N -0.702 117.920 118.700 -0.130 0.000 2.466 329 N HA 0.004 4.743 4.740 -0.001 0.000 0.251 329 N C -0.363 175.075 175.510 -0.120 0.000 1.164 329 N CA -0.043 52.945 53.050 -0.103 0.000 0.888 329 N CB -0.632 37.796 38.487 -0.098 0.000 1.177 329 N HN 0.058 nan 8.380 nan 0.000 0.498 330 T N 0.682 115.171 114.554 -0.108 0.000 2.737 330 T HA 0.100 4.450 4.350 -0.001 0.000 0.296 330 T C 1.347 176.011 174.700 -0.061 0.000 0.922 330 T CA -0.408 61.621 62.100 -0.118 0.000 1.079 330 T CB 0.968 69.775 68.868 -0.101 0.000 0.892 330 T HN 0.432 nan 8.240 nan 0.000 0.514 331 S N 2.294 117.943 115.700 -0.085 0.000 2.501 331 S HA 0.413 4.883 4.470 -0.001 0.000 0.220 331 S C 1.008 175.579 174.600 -0.048 0.000 0.997 331 S CA 0.041 58.213 58.200 -0.046 0.000 0.919 331 S CB 0.264 63.436 63.200 -0.047 0.000 0.778 331 S HN 0.954 nan 8.310 nan 0.000 0.523 332 G N -0.405 108.314 108.800 -0.134 0.000 2.387 332 G HA2 0.478 4.437 3.960 -0.001 0.000 0.294 332 G HA3 0.478 4.437 3.960 -0.001 0.000 0.294 332 G C -2.050 172.646 174.900 -0.340 0.000 1.509 332 G CA -0.486 44.513 45.100 -0.168 0.000 0.806 332 G HN 0.368 nan 8.290 nan 0.000 0.546 333 V N 0.853 120.536 119.914 -0.385 0.000 2.760 333 V HA 0.660 4.779 4.120 -0.001 0.000 0.309 333 V C -1.132 174.855 176.094 -0.179 0.000 1.077 333 V CA -0.919 61.151 62.300 -0.383 0.000 0.910 333 V CB 2.000 33.420 31.823 -0.673 0.000 1.008 333 V HN 0.704 nan 8.190 nan 0.000 0.424 334 Q N 3.103 122.821 119.800 -0.137 0.000 2.331 334 Q HA 0.694 5.034 4.340 -0.001 0.000 0.267 334 Q C -0.670 175.279 176.000 -0.086 0.000 1.006 334 Q CA -0.425 55.326 55.803 -0.086 0.000 0.818 334 Q CB 2.358 31.053 28.738 -0.072 0.000 1.276 334 Q HN 0.802 nan 8.270 nan 0.000 0.450 335 V N 0.053 119.923 119.914 -0.073 0.000 2.914 335 V HA 0.762 4.881 4.120 -0.001 0.000 0.314 335 V C -0.723 175.310 176.094 -0.102 0.000 1.084 335 V CA -0.843 61.400 62.300 -0.095 0.000 0.963 335 V CB 2.377 34.140 31.823 -0.100 0.000 1.025 335 V HN 0.695 nan 8.190 nan 0.000 0.432 336 I N 3.818 124.304 120.570 -0.139 0.000 2.478 336 I HA 0.641 4.810 4.170 -0.001 0.000 0.287 336 I C -0.850 175.141 176.117 -0.211 0.000 1.042 336 I CA -0.412 60.808 61.300 -0.132 0.000 1.067 336 I CB 1.899 39.842 38.000 -0.095 0.000 1.233 336 I HN 1.099 nan 8.210 nan 0.000 0.431 337 C N 5.103 124.284 119.300 -0.199 0.000 2.505 337 C HA 0.460 4.920 4.460 -0.001 0.000 0.342 337 C C 0.998 175.935 174.990 -0.089 0.000 1.121 337 C CA -0.856 57.997 59.018 -0.274 0.000 1.306 337 C CB 1.337 28.731 27.740 -0.576 0.000 1.897 337 C HN 0.773 nan 8.230 nan 0.000 0.446 338 M N 1.284 120.861 119.600 -0.038 0.000 2.229 338 M HA 0.068 4.547 4.480 -0.001 0.000 0.264 338 M C 0.758 177.110 176.300 0.087 0.000 1.063 338 M CA 1.403 56.718 55.300 0.024 0.000 1.114 338 M CB -0.796 31.820 32.600 0.028 0.000 1.387 338 M HN 0.746 nan 8.290 nan 0.000 0.420 339 K N -0.237 120.267 120.400 0.173 0.000 2.203 339 K HA 0.573 4.893 4.320 -0.001 0.000 0.251 339 K C 0.363 177.196 176.600 0.389 0.000 0.944 339 K CA 0.367 56.802 56.287 0.246 0.000 0.829 339 K CB 1.450 34.123 32.500 0.288 0.000 1.125 339 K HN 0.299 nan 8.250 nan 0.000 0.430 340 G N 0.506 109.471 108.800 0.275 0.000 2.645 340 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.246 340 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.246 340 G C -1.234 173.823 174.900 0.262 0.000 1.322 340 G CA -0.460 44.802 45.100 0.269 0.000 0.898 340 G HN 0.481 nan 8.290 nan 0.000 0.573 341 K N -0.821 119.743 120.400 0.274 0.000 2.422 341 K HA 0.917 5.237 4.320 -0.001 0.000 0.251 341 K C 0.198 176.966 176.600 0.279 0.000 0.933 341 K CA -0.020 56.388 56.287 0.202 0.000 0.798 341 K CB 1.827 34.400 32.500 0.121 0.000 1.238 341 K HN 2.143 nan 8.250 nan 0.000 0.428 342 A N 1.701 124.626 122.820 0.175 0.000 2.435 342 A HA 0.838 5.157 4.320 -0.001 0.000 0.304 342 A C -1.116 176.533 177.584 0.108 0.000 1.064 342 A CA -0.808 51.327 52.037 0.164 0.000 0.727 342 A CB 1.207 20.240 19.000 0.055 0.000 1.284 342 A HN 0.653 nan 8.150 nan 0.000 0.415 343 K N 0.707 121.179 120.400 0.119 0.000 2.468 343 K HA 0.358 4.678 4.320 -0.001 0.000 0.252 343 K C -1.881 174.803 176.600 0.141 0.000 0.932 343 K CA -0.579 55.769 56.287 0.102 0.000 0.794 343 K CB 2.327 34.864 32.500 0.063 0.000 1.241 343 K HN 0.669 nan 8.250 nan 0.000 0.428 344 Y N 2.918 123.229 120.300 0.018 0.000 2.359 344 Y HA 0.198 4.748 4.550 -0.001 0.000 0.334 344 Y C -0.743 175.165 175.900 0.014 0.000 1.058 344 Y CA -0.299 57.809 58.100 0.014 0.000 1.244 344 Y CB 0.720 39.179 38.460 -0.001 0.000 1.187 344 Y HN 0.324 nan 8.280 nan 0.000 0.510 345 K N 6.460 126.532 120.400 -0.547 0.000 2.419 345 K HA 0.471 4.791 4.320 -0.001 0.000 0.244 345 K C 0.597 176.726 176.600 -0.785 0.000 1.045 345 K CA -0.049 55.931 56.287 -0.512 0.000 1.004 345 K CB 1.168 33.546 32.500 -0.203 0.000 1.376 345 K HN 0.875 nan 8.250 nan 0.000 0.460 346 A N 2.041 124.315 122.820 -0.910 0.000 1.892 346 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 346 A C 2.143 179.586 177.584 -0.235 0.000 1.188 346 A CA 2.425 54.131 52.037 -0.552 0.000 0.631 346 A CB -0.550 18.307 19.000 -0.238 0.000 0.822 346 A HN 0.721 nan 8.150 nan 0.000 0.447 347 S N 0.606 116.200 115.700 -0.176 0.000 2.369 347 S HA -0.281 4.189 4.470 -0.001 0.000 0.225 347 S C 1.543 176.097 174.600 -0.076 0.000 1.043 347 S CA 1.739 59.882 58.200 -0.094 0.000 1.074 347 S CB -0.826 62.328 63.200 -0.076 0.000 0.962 347 S HN 0.710 nan 8.310 nan 0.000 0.433 348 E N 1.649 121.794 120.200 -0.091 0.000 2.478 348 E HA 0.065 4.414 4.350 -0.001 0.000 0.198 348 E C -0.378 176.214 176.600 -0.014 0.000 1.046 348 E CA 0.073 56.446 56.400 -0.045 0.000 0.870 348 E CB -0.369 29.306 29.700 -0.042 0.000 0.818 348 E HN 0.446 nan 8.360 nan 0.000 0.527 349 N N 0.196 118.876 118.700 -0.034 0.000 2.727 349 N HA -0.194 4.546 4.740 -0.001 0.000 0.251 349 N C -0.952 174.644 175.510 0.143 0.000 1.040 349 N CA 1.065 54.154 53.050 0.066 0.000 0.712 349 N CB -1.173 37.375 38.487 0.101 0.000 0.912 349 N HN 0.267 nan 8.380 nan 0.000 0.545 350 A N -0.359 122.530 122.820 0.116 0.000 2.597 350 A HA 0.730 5.050 4.320 -0.001 0.000 0.292 350 A C -0.751 176.965 177.584 0.220 0.000 1.057 350 A CA -0.705 51.446 52.037 0.190 0.000 0.674 350 A CB 1.208 20.280 19.000 0.120 0.000 1.278 350 A HN 0.124 nan 8.150 nan 0.000 0.416 351 I N 1.157 121.875 120.570 0.247 0.000 2.336 351 I HA 0.457 4.627 4.170 -0.001 0.000 0.292 351 I C -0.687 175.539 176.117 0.182 0.000 0.991 351 I CA -0.739 60.703 61.300 0.235 0.000 1.227 351 I CB 1.729 39.844 38.000 0.190 0.000 1.366 351 I HN 0.311 nan 8.210 nan 0.000 0.466 352 V N 6.092 126.104 119.914 0.163 0.000 2.357 352 V HA 0.276 4.396 4.120 -0.001 0.000 0.284 352 V C -0.956 175.278 176.094 0.234 0.000 1.018 352 V CA -0.544 61.849 62.300 0.156 0.000 0.841 352 V CB 1.404 33.280 31.823 0.088 0.000 0.991 352 V HN 0.661 nan 8.190 nan 0.000 0.437 353 W N 6.496 127.810 121.300 0.024 0.000 2.475 353 W HA 0.616 5.276 4.660 -0.001 0.000 0.317 353 W C -0.591 175.930 176.519 0.004 0.000 1.046 353 W CA -1.599 55.757 57.345 0.018 0.000 1.215 353 W CB 1.169 30.643 29.460 0.022 0.000 1.335 353 W HN 0.412 nan 8.180 nan 0.000 0.471 354 K N 7.122 127.582 120.400 0.100 0.000 2.292 354 K HA 0.582 4.901 4.320 -0.001 0.000 0.257 354 K C -1.054 175.474 176.600 -0.120 0.000 0.940 354 K CA -0.866 55.377 56.287 -0.074 0.000 0.811 354 K CB 2.067 34.570 32.500 0.006 0.000 1.120 354 K HN 0.421 nan 8.250 nan 0.000 0.428 355 I N 3.120 123.561 120.570 -0.214 0.000 2.447 355 I HA 0.185 4.355 4.170 -0.001 0.000 0.287 355 I C 0.791 176.864 176.117 -0.073 0.000 1.023 355 I CA -0.608 60.605 61.300 -0.146 0.000 1.083 355 I CB 1.928 39.769 38.000 -0.265 0.000 1.245 355 I HN 0.495 nan 8.210 nan 0.000 0.434 356 K N 4.716 125.106 120.400 -0.018 0.000 1.985 356 K HA -0.033 4.287 4.320 -0.001 0.000 0.210 356 K C 0.122 176.732 176.600 0.015 0.000 1.047 356 K CA 1.417 57.704 56.287 -0.000 0.000 0.932 356 K CB 0.079 32.587 32.500 0.014 0.000 0.716 356 K HN 0.576 nan 8.250 nan 0.000 0.439 357 R N -0.489 120.031 120.500 0.033 0.000 2.774 357 R HA 0.580 4.920 4.340 -0.001 0.000 0.272 357 R C -1.187 175.164 176.300 0.086 0.000 1.000 357 R CA -0.883 55.256 56.100 0.066 0.000 0.906 357 R CB 1.547 31.887 30.300 0.066 0.000 1.227 357 R HN -0.021 nan 8.270 nan 0.000 0.468 358 M N 1.574 121.259 119.600 0.142 0.000 2.274 358 M HA 0.556 5.035 4.480 -0.001 0.000 0.272 358 M C -1.623 174.783 176.300 0.177 0.000 1.053 358 M CA -0.379 55.009 55.300 0.147 0.000 0.978 358 M CB 2.296 35.002 32.600 0.176 0.000 1.836 358 M HN 0.970 nan 8.290 nan 0.000 0.484 359 A N 3.115 125.983 122.820 0.080 0.000 2.332 359 A HA 0.728 5.048 4.320 -0.001 0.000 0.258 359 A C 0.553 178.004 177.584 -0.223 0.000 1.087 359 A CA 0.120 52.184 52.037 0.046 0.000 0.802 359 A CB 0.184 19.193 19.000 0.015 0.000 1.042 359 A HN 1.042 nan 8.150 nan 0.000 0.489 360 G N -0.109 108.485 108.800 -0.343 0.000 2.554 360 G HA2 0.446 4.405 3.960 -0.001 0.000 0.238 360 G HA3 0.446 4.405 3.960 -0.001 0.000 0.238 360 G C 0.353 174.932 174.900 -0.536 0.000 1.259 360 G CA 0.073 44.603 45.100 -0.949 0.000 0.843 360 G HN 1.067 nan 8.290 nan 0.000 0.582 361 M N -0.226 119.029 119.600 -0.575 0.000 2.298 361 M HA -0.116 4.364 4.480 -0.001 0.000 0.196 361 M C 0.005 176.170 176.300 -0.226 0.000 0.531 361 M CA 0.919 56.029 55.300 -0.317 0.000 0.459 361 M CB -2.204 30.272 32.600 -0.207 0.000 1.279 361 M HN 0.611 nan 8.290 nan 0.000 0.915 362 K N -0.157 120.103 120.400 -0.233 0.000 2.439 362 K HA 0.753 5.072 4.320 -0.001 0.000 0.260 362 K C -0.118 176.446 176.600 -0.059 0.000 1.032 362 K CA -0.755 55.464 56.287 -0.114 0.000 0.882 362 K CB 2.488 34.934 32.500 -0.089 0.000 1.420 362 K HN 0.306 nan 8.250 nan 0.000 0.455 363 E N 0.292 120.493 120.200 0.003 0.000 2.343 363 E HA 0.529 4.878 4.350 -0.001 0.000 0.270 363 E C -1.285 175.378 176.600 0.105 0.000 0.895 363 E CA -0.674 55.758 56.400 0.053 0.000 0.767 363 E CB 2.463 32.191 29.700 0.046 0.000 1.248 363 E HN 0.386 nan 8.360 nan 0.000 0.440 364 S N 0.839 116.643 115.700 0.173 0.000 2.537 364 S HA 0.276 4.745 4.470 -0.001 0.000 0.271 364 S C -1.568 173.242 174.600 0.350 0.000 1.148 364 S CA -0.905 57.457 58.200 0.270 0.000 0.868 364 S CB 1.856 65.275 63.200 0.364 0.000 1.115 364 S HN 0.528 nan 8.310 nan 0.000 0.461 365 Q N 1.220 121.166 119.800 0.245 0.000 2.456 365 Q HA 0.840 5.180 4.340 -0.001 0.000 0.283 365 Q C -1.439 174.373 176.000 -0.314 0.000 1.084 365 Q CA -0.949 54.899 55.803 0.075 0.000 0.801 365 Q CB 2.247 31.003 28.738 0.030 0.000 1.434 365 Q HN 0.648 nan 8.270 nan 0.000 0.419 366 I N 0.477 120.744 120.570 -0.505 0.000 2.647 366 I HA 0.579 4.749 4.170 -0.001 0.000 0.295 366 I C -1.465 174.455 176.117 -0.329 0.000 1.078 366 I CA -0.531 60.332 61.300 -0.728 0.000 1.048 366 I CB 2.543 39.785 38.000 -1.262 0.000 1.239 366 I HN 0.766 nan 8.210 nan 0.000 0.421 367 S N 4.937 120.481 115.700 -0.261 0.000 2.513 367 S HA 0.922 5.392 4.470 -0.001 0.000 0.299 367 S C -1.034 173.485 174.600 -0.136 0.000 1.087 367 S CA -0.558 57.553 58.200 -0.148 0.000 1.012 367 S CB 1.822 64.958 63.200 -0.106 0.000 1.044 367 S HN 0.768 nan 8.310 nan 0.000 0.485 368 A N 2.203 124.966 122.820 -0.094 0.000 2.455 368 A HA 0.696 5.016 4.320 -0.001 0.000 0.300 368 A C -1.040 176.497 177.584 -0.079 0.000 1.040 368 A CA -0.631 51.352 52.037 -0.089 0.000 0.697 368 A CB 1.319 20.274 19.000 -0.075 0.000 1.265 368 A HN 0.730 nan 8.150 nan 0.000 0.407 369 E N 2.805 122.949 120.200 -0.092 0.000 2.129 369 E HA 0.536 4.886 4.350 -0.001 0.000 0.268 369 E C -1.282 175.240 176.600 -0.130 0.000 0.900 369 E CA -0.444 55.901 56.400 -0.091 0.000 0.755 369 E CB 0.761 30.414 29.700 -0.077 0.000 1.117 369 E HN 0.600 nan 8.360 nan 0.000 0.410 370 I N 4.409 124.896 120.570 -0.139 0.000 2.297 370 I HA 0.154 4.324 4.170 -0.001 0.000 0.291 370 I C 0.111 176.124 176.117 -0.173 0.000 1.033 370 I CA -0.340 60.841 61.300 -0.198 0.000 1.253 370 I CB 1.014 38.892 38.000 -0.204 0.000 1.396 370 I HN 0.432 nan 8.210 nan 0.000 0.476 371 E N 6.956 127.048 120.200 -0.179 0.000 2.259 371 E HA 0.427 4.777 4.350 -0.001 0.000 0.281 371 E C -0.906 175.610 176.600 -0.139 0.000 1.037 371 E CA -0.394 55.926 56.400 -0.133 0.000 0.854 371 E CB 1.250 30.884 29.700 -0.109 0.000 1.051 371 E HN 0.451 nan 8.360 nan 0.000 0.409 372 L N 3.733 124.885 121.223 -0.118 0.000 2.331 372 L HA 0.466 4.805 4.340 -0.001 0.000 0.275 372 L C -0.177 176.643 176.870 -0.084 0.000 1.022 372 L CA -0.803 53.966 54.840 -0.119 0.000 0.812 372 L CB 0.816 42.798 42.059 -0.128 0.000 1.257 372 L HN 0.323 nan 8.230 nan 0.000 0.435 373 L N 1.698 122.874 121.223 -0.077 0.000 2.431 373 L HA 0.498 4.838 4.340 -0.001 0.000 0.260 373 L C -2.105 174.736 176.870 -0.048 0.000 1.098 373 L CA -1.830 52.978 54.840 -0.053 0.000 0.800 373 L CB 0.671 42.704 42.059 -0.043 0.000 1.210 373 L HN 0.332 nan 8.230 nan 0.000 0.465 374 P HA 0.165 nan 4.420 nan 0.000 0.269 374 P C -0.715 176.571 177.300 -0.023 0.000 1.209 374 P CA -0.051 63.034 63.100 -0.025 0.000 0.776 374 P CB 0.962 32.651 31.700 -0.018 0.000 0.876 375 T N 0.583 115.126 114.554 -0.017 0.000 2.792 375 T HA 0.247 4.596 4.350 -0.001 0.000 0.303 375 T C -0.971 173.729 174.700 -0.000 0.000 1.310 375 T CA -0.839 61.255 62.100 -0.011 0.000 1.007 375 T CB 0.668 69.525 68.868 -0.019 0.000 1.335 375 T HN 0.377 nan 8.240 nan 0.000 0.504 376 N N 1.018 119.722 118.700 0.007 0.000 2.434 376 N HA 0.016 4.756 4.740 -0.001 0.000 0.268 376 N C 0.718 176.237 175.510 0.016 0.000 1.256 376 N CA 0.028 53.085 53.050 0.011 0.000 0.914 376 N CB 0.628 39.124 38.487 0.015 0.000 1.088 376 N HN 0.546 nan 8.380 nan 0.000 0.478 377 D N 3.524 123.932 120.400 0.014 0.000 2.133 377 D HA -0.267 4.373 4.640 -0.001 0.000 0.195 377 D C 1.131 177.446 176.300 0.024 0.000 0.997 377 D CA 1.541 55.551 54.000 0.017 0.000 0.840 377 D CB 0.077 40.884 40.800 0.012 0.000 0.947 377 D HN 0.529 nan 8.370 nan 0.000 0.452 378 K N 0.579 120.992 120.400 0.023 0.000 2.063 378 K HA -0.093 4.227 4.320 -0.001 0.000 0.208 378 K C 0.477 177.097 176.600 0.033 0.000 1.048 378 K CA 0.901 57.202 56.287 0.025 0.000 0.928 378 K CB -0.216 32.296 32.500 0.020 0.000 0.713 378 K HN 0.224 nan 8.250 nan 0.000 0.442 379 K N 2.834 123.257 120.400 0.038 0.000 2.171 379 K HA 0.113 4.433 4.320 -0.001 0.000 0.274 379 K C -0.233 176.413 176.600 0.076 0.000 1.110 379 K CA 0.071 56.389 56.287 0.052 0.000 0.952 379 K CB 0.568 33.099 32.500 0.052 0.000 1.309 379 K HN 0.069 nan 8.250 nan 0.000 0.414 380 K N 1.031 121.479 120.400 0.080 0.000 2.156 380 K HA 0.054 4.373 4.320 -0.001 0.000 0.242 380 K C -0.213 176.503 176.600 0.193 0.000 1.033 380 K CA -0.388 55.969 56.287 0.118 0.000 0.878 380 K CB 0.380 32.934 32.500 0.089 0.000 1.057 380 K HN 0.381 nan 8.250 nan 0.000 0.505 381 W N 0.617 121.921 121.300 0.008 0.000 2.338 381 W HA 0.366 5.026 4.660 -0.001 0.000 0.307 381 W C -0.865 175.660 176.519 0.011 0.000 1.167 381 W CA -0.821 56.531 57.345 0.010 0.000 1.208 381 W CB 0.643 30.109 29.460 0.011 0.000 1.228 381 W HN 0.506 nan 8.180 nan 0.000 0.499 382 A N 7.386 130.045 122.820 -0.268 0.000 2.506 382 A HA 0.400 4.720 4.320 -0.001 0.000 0.320 382 A C 0.158 177.240 177.584 -0.837 0.000 1.424 382 A CA -0.664 51.143 52.037 -0.383 0.000 1.044 382 A CB -0.256 18.636 19.000 -0.179 0.000 1.140 382 A HN 0.646 nan 8.150 nan 0.000 0.538 383 R N 3.107 122.993 120.500 -1.023 0.000 2.457 383 R HA 0.182 4.521 4.340 -0.001 0.000 0.335 383 R C -2.387 173.569 176.300 -0.574 0.000 1.003 383 R CA -1.034 54.325 56.100 -1.235 0.000 1.003 383 R CB -0.327 29.469 30.300 -0.840 0.000 0.950 383 R HN 0.448 nan 8.270 nan 0.000 0.428 384 P HA 0.109 nan 4.420 nan 0.000 0.272 384 P C -2.380 174.858 177.300 -0.102 0.000 1.223 384 P CA -1.308 61.691 63.100 -0.168 0.000 0.784 384 P CB 0.067 31.733 31.700 -0.057 0.000 0.923 385 P HA 0.150 nan 4.420 nan 0.000 0.272 385 P C -0.133 177.184 177.300 0.028 0.000 1.230 385 P CA 0.152 63.242 63.100 -0.016 0.000 0.788 385 P CB 0.373 32.067 31.700 -0.010 0.000 0.949 386 I N 1.110 121.710 120.570 0.050 0.000 2.474 386 I HA 0.169 4.339 4.170 -0.001 0.000 0.287 386 I C 0.762 176.935 176.117 0.094 0.000 1.048 386 I CA 0.288 61.642 61.300 0.088 0.000 1.383 386 I CB 0.730 38.794 38.000 0.106 0.000 1.412 386 I HN 0.415 nan 8.210 nan 0.000 0.531 387 S N 6.882 122.641 115.700 0.098 0.000 2.568 387 S HA 0.764 5.234 4.470 -0.001 0.000 0.293 387 S C -0.725 173.934 174.600 0.098 0.000 1.089 387 S CA -1.003 57.261 58.200 0.107 0.000 0.945 387 S CB 2.439 65.685 63.200 0.075 0.000 1.077 387 S HN 0.516 nan 8.310 nan 0.000 0.485 388 M N 1.957 121.634 119.600 0.129 0.000 2.716 388 M HA 0.539 5.019 4.480 -0.001 0.000 0.307 388 M C -1.217 175.033 176.300 -0.084 0.000 1.223 388 M CA -0.753 54.563 55.300 0.026 0.000 0.871 388 M CB 2.129 34.765 32.600 0.060 0.000 1.739 388 M HN 0.694 nan 8.290 nan 0.000 0.475 389 N N 1.569 120.168 118.700 -0.169 0.000 2.249 389 N HA 0.767 5.507 4.740 -0.001 0.000 0.296 389 N C -1.608 173.732 175.510 -0.283 0.000 1.051 389 N CA -0.149 52.723 53.050 -0.296 0.000 0.815 389 N CB 2.271 40.637 38.487 -0.202 0.000 1.487 389 N HN 0.603 nan 8.380 nan 0.000 0.475 390 F N -1.337 118.454 119.950 -0.265 0.000 2.817 390 F HA 0.579 5.105 4.527 -0.001 0.000 0.317 390 F C -1.050 174.649 175.800 -0.168 0.000 1.168 390 F CA -1.071 56.787 58.000 -0.238 0.000 0.911 390 F CB 1.573 40.404 39.000 -0.282 0.000 1.337 390 F HN 0.256 nan 8.300 nan 0.000 0.464 391 E N 1.627 121.947 120.200 0.200 0.000 2.263 391 E HA 0.631 4.980 4.350 -0.001 0.000 0.268 391 E C -1.948 174.706 176.600 0.090 0.000 0.884 391 E CA -0.980 55.461 56.400 0.068 0.000 0.766 391 E CB 2.661 32.342 29.700 -0.032 0.000 1.196 391 E HN 0.986 nan 8.360 nan 0.000 0.416 392 V N 1.421 121.297 119.914 -0.064 0.000 2.864 392 V HA 0.671 4.790 4.120 -0.001 0.000 0.314 392 V C -2.448 173.460 176.094 -0.311 0.000 1.073 392 V CA -2.186 59.914 62.300 -0.334 0.000 0.956 392 V CB 1.623 32.924 31.823 -0.870 0.000 1.023 392 V HN 0.629 nan 8.190 nan 0.000 0.435 393 P HA 0.277 nan 4.420 nan 0.000 0.249 393 P C -0.681 176.681 177.300 0.104 0.000 1.593 393 P CA 0.219 63.322 63.100 0.005 0.000 0.896 393 P CB -0.906 30.846 31.700 0.086 0.000 1.581 394 F N -2.990 116.924 119.950 -0.061 0.000 2.685 394 F HA 0.816 5.343 4.527 -0.001 0.000 0.315 394 F C -1.155 174.597 175.800 -0.080 0.000 1.126 394 F CA -2.247 55.657 58.000 -0.160 0.000 0.950 394 F CB 0.606 39.466 39.000 -0.233 0.000 1.360 394 F HN -0.222 nan 8.300 nan 0.000 0.469 395 A N 1.789 124.635 122.820 0.043 0.000 2.279 395 A HA 0.598 4.917 4.320 -0.001 0.000 0.306 395 A C -2.173 175.525 177.584 0.190 0.000 1.300 395 A CA -1.638 50.462 52.037 0.105 0.000 0.925 395 A CB 0.053 19.171 19.000 0.196 0.000 1.152 395 A HN 0.629 nan 8.150 nan 0.000 0.544 396 P HA -0.211 nan 4.420 nan 0.000 0.218 396 P C 1.679 179.097 177.300 0.197 0.000 1.146 396 P CA 1.981 65.205 63.100 0.207 0.000 0.813 396 P CB 0.219 31.991 31.700 0.121 0.000 0.778 397 S N -2.027 113.777 115.700 0.174 0.000 2.481 397 S HA 0.106 4.575 4.470 -0.001 0.000 0.231 397 S C 1.781 176.446 174.600 0.109 0.000 0.996 397 S CA 0.996 59.289 58.200 0.156 0.000 0.942 397 S CB -1.177 62.147 63.200 0.205 0.000 0.768 397 S HN 0.292 nan 8.310 nan 0.000 0.520 398 G N 0.609 109.469 108.800 0.101 0.000 2.179 398 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.220 398 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.220 398 G C -0.032 174.873 174.900 0.009 0.000 0.990 398 G CA 0.007 45.130 45.100 0.040 0.000 0.646 398 G HN 0.667 nan 8.290 nan 0.000 0.517 399 L N 1.031 122.276 121.223 0.036 0.000 2.514 399 L HA 0.447 4.787 4.340 -0.001 0.000 0.280 399 L C -0.126 176.775 176.870 0.051 0.000 1.223 399 L CA 0.319 55.175 54.840 0.028 0.000 0.864 399 L CB 0.302 42.388 42.059 0.044 0.000 1.118 399 L HN 0.022 nan 8.230 nan 0.000 0.494 400 K N 4.773 125.202 120.400 0.049 0.000 2.541 400 K HA 0.329 4.648 4.320 -0.001 0.000 0.250 400 K C -1.233 175.425 176.600 0.097 0.000 0.950 400 K CA -0.676 55.668 56.287 0.095 0.000 0.805 400 K CB 2.086 34.590 32.500 0.008 0.000 1.166 400 K HN 0.347 nan 8.250 nan 0.000 0.430 401 V N 4.565 124.618 119.914 0.232 0.000 2.555 401 V HA 0.114 4.234 4.120 -0.001 0.000 0.286 401 V C 1.491 177.561 176.094 -0.040 0.000 1.044 401 V CA 0.064 62.382 62.300 0.029 0.000 1.026 401 V CB 0.801 32.723 31.823 0.164 0.000 0.981 401 V HN 0.596 nan 8.190 nan 0.000 0.480 402 R N 3.387 123.756 120.500 -0.218 0.000 2.123 402 R HA 0.198 4.538 4.340 -0.001 0.000 0.209 402 R C -0.199 176.102 176.300 0.002 0.000 1.078 402 R CA 0.827 56.859 56.100 -0.112 0.000 1.028 402 R CB 0.321 30.533 30.300 -0.147 0.000 0.939 402 R HN 0.819 nan 8.270 nan 0.000 0.463 403 Y N -2.945 117.335 120.300 -0.034 0.000 2.641 403 Y HA 0.602 5.151 4.550 -0.001 0.000 0.333 403 Y C -1.316 174.632 175.900 0.081 0.000 1.174 403 Y CA -1.472 56.637 58.100 0.016 0.000 1.057 403 Y CB 1.075 39.546 38.460 0.017 0.000 1.322 403 Y HN -0.172 nan 8.280 nan 0.000 0.457 404 L N 2.938 124.360 121.223 0.331 0.000 2.490 404 L HA 0.522 4.862 4.340 -0.001 0.000 0.256 404 L C -1.296 175.703 176.870 0.215 0.000 1.089 404 L CA -0.488 54.541 54.840 0.314 0.000 0.916 404 L CB 0.923 43.146 42.059 0.273 0.000 1.188 404 L HN 0.681 nan 8.230 nan 0.000 0.476 405 K N 2.494 123.046 120.400 0.254 0.000 2.339 405 K HA 0.480 4.799 4.320 -0.001 0.000 0.286 405 K C -0.852 175.679 176.600 -0.114 0.000 1.050 405 K CA -0.275 56.015 56.287 0.005 0.000 0.956 405 K CB 1.420 33.973 32.500 0.087 0.000 0.990 405 K HN 0.243 nan 8.250 nan 0.000 0.475 406 V N 4.773 124.488 119.914 -0.332 0.000 2.459 406 V HA 0.470 4.590 4.120 -0.001 0.000 0.295 406 V C -0.832 174.934 176.094 -0.547 0.000 1.029 406 V CA -0.840 61.317 62.300 -0.239 0.000 0.874 406 V CB 0.616 32.414 31.823 -0.042 0.000 0.985 406 V HN 0.527 nan 8.190 nan 0.000 0.438 407 F N 2.575 122.469 119.950 -0.093 0.000 2.562 407 F HA 0.599 5.126 4.527 -0.000 0.000 0.319 407 F C -0.118 175.573 175.800 -0.183 0.000 1.154 407 F CA -0.608 57.305 58.000 -0.145 0.000 0.931 407 F CB 2.106 41.041 39.000 -0.107 0.000 1.198 407 F HN 0.544 nan 8.300 nan 0.000 0.444 408 E N 5.766 125.877 120.200 -0.147 0.000 2.235 408 E HA 0.413 4.763 4.350 -0.001 0.000 0.252 408 E C -2.176 174.354 176.600 -0.118 0.000 0.886 408 E CA -1.982 54.315 56.400 -0.170 0.000 0.767 408 E CB 1.618 31.125 29.700 -0.323 0.000 1.205 408 E HN 0.207 nan 8.360 nan 0.000 0.421 409 P HA -0.157 nan 4.420 nan 0.000 0.215 409 P C 0.540 177.822 177.300 -0.030 0.000 1.157 409 P CA 1.153 64.236 63.100 -0.029 0.000 0.863 409 P CB 0.438 32.125 31.700 -0.022 0.000 0.787 410 K N -0.291 120.096 120.400 -0.021 0.000 1.975 410 K HA 0.016 4.336 4.320 -0.001 0.000 0.210 410 K C 1.368 177.969 176.600 0.002 0.000 1.041 410 K CA 0.555 56.839 56.287 -0.005 0.000 0.942 410 K CB -0.763 31.741 32.500 0.007 0.000 0.729 410 K HN 0.125 nan 8.250 nan 0.000 0.439 411 L N 2.782 124.013 121.223 0.014 0.000 2.482 411 L HA -0.038 4.301 4.340 -0.001 0.000 0.273 411 L C 0.753 177.636 176.870 0.021 0.000 1.228 411 L CA -0.356 54.521 54.840 0.061 0.000 0.827 411 L CB -0.030 42.139 42.059 0.183 0.000 1.099 411 L HN 0.360 nan 8.230 nan 0.000 0.494 412 N N 1.458 120.208 118.700 0.084 0.000 2.758 412 N HA 0.032 4.772 4.740 -0.001 0.000 0.293 412 N C -1.012 174.578 175.510 0.134 0.000 1.273 412 N CA -0.378 52.713 53.050 0.069 0.000 1.022 412 N CB -0.245 38.280 38.487 0.063 0.000 1.334 412 N HN 0.583 nan 8.380 nan 0.000 0.519 413 Y N -1.166 119.146 120.300 0.020 0.000 2.391 413 Y HA 0.708 5.257 4.550 -0.000 0.000 0.341 413 Y C -0.255 175.643 175.900 -0.004 0.000 0.965 413 Y CA -1.389 56.719 58.100 0.013 0.000 1.067 413 Y CB 1.007 39.481 38.460 0.024 0.000 1.199 413 Y HN 0.093 nan 8.280 nan 0.000 0.450 414 S N 1.447 117.166 115.700 0.032 0.000 2.747 414 S HA 0.258 4.727 4.470 -0.001 0.000 0.300 414 S C 0.464 175.042 174.600 -0.038 0.000 1.121 414 S CA 0.020 58.160 58.200 -0.101 0.000 0.995 414 S CB 1.608 64.758 63.200 -0.084 0.000 1.113 414 S HN 0.905 nan 8.310 nan 0.000 0.547 415 D N 0.341 120.631 120.400 -0.185 0.000 2.204 415 D HA -0.281 4.358 4.640 -0.001 0.000 0.189 415 D C 1.382 177.735 176.300 0.089 0.000 1.006 415 D CA 2.204 56.112 54.000 -0.152 0.000 0.855 415 D CB -0.544 40.059 40.800 -0.328 0.000 0.946 415 D HN 0.780 nan 8.370 nan 0.000 0.448 416 H N -0.997 118.016 119.070 -0.095 0.000 2.562 416 H HA -0.017 4.539 4.556 -0.001 0.000 0.272 416 H C 0.623 175.929 175.328 -0.037 0.000 1.019 416 H CA 0.332 56.340 56.048 -0.067 0.000 1.160 416 H CB 0.330 30.056 29.762 -0.060 0.000 1.334 416 H HN 0.266 nan 8.280 nan 0.000 0.611 417 D N 0.395 120.867 120.400 0.121 0.000 2.355 417 D HA 0.007 4.646 4.640 -0.001 0.000 0.206 417 D C 0.672 176.993 176.300 0.034 0.000 1.010 417 D CA 0.221 54.274 54.000 0.088 0.000 0.875 417 D CB 0.636 41.525 40.800 0.148 0.000 0.966 417 D HN 0.034 nan 8.370 nan 0.000 0.512 418 V N 2.228 122.168 119.914 0.044 0.000 2.637 418 V HA 0.062 4.181 4.120 -0.001 0.000 0.296 418 V C 0.675 176.698 176.094 -0.118 0.000 1.046 418 V CA -0.174 62.113 62.300 -0.021 0.000 1.066 418 V CB 1.018 32.853 31.823 0.019 0.000 0.968 418 V HN -0.061 nan 8.190 nan 0.000 0.483 419 I N 5.264 125.741 120.570 -0.156 0.000 2.315 419 I HA 0.358 4.528 4.170 -0.001 0.000 0.291 419 I C 0.255 176.097 176.117 -0.457 0.000 1.006 419 I CA 0.022 61.141 61.300 -0.303 0.000 1.265 419 I CB 0.691 38.583 38.000 -0.182 0.000 1.387 419 I HN 0.560 nan 8.210 nan 0.000 0.475 420 K N 5.861 125.874 120.400 -0.645 0.000 2.323 420 K HA 0.545 4.865 4.320 -0.001 0.000 0.259 420 K C -1.682 174.447 176.600 -0.785 0.000 0.947 420 K CA -0.577 55.364 56.287 -0.577 0.000 0.819 420 K CB 1.663 33.981 32.500 -0.303 0.000 1.109 420 K HN 0.367 nan 8.250 nan 0.000 0.429 421 W N 1.467 122.623 121.300 -0.240 0.000 2.844 421 W HA 0.587 5.247 4.660 -0.000 0.000 0.340 421 W C -0.776 175.712 176.519 -0.052 0.000 1.093 421 W CA -0.876 56.386 57.345 -0.137 0.000 1.212 421 W CB 1.322 30.695 29.460 -0.146 0.000 1.422 421 W HN 0.079 nan 8.180 nan 0.000 0.515 422 V N 2.239 122.281 119.914 0.213 0.000 2.823 422 V HA 0.698 4.817 4.120 -0.001 0.000 0.312 422 V C -0.542 175.558 176.094 0.011 0.000 1.072 422 V CA -1.366 60.960 62.300 0.044 0.000 0.937 422 V CB 2.036 33.829 31.823 -0.049 0.000 1.013 422 V HN 0.585 nan 8.190 nan 0.000 0.430 423 R N 2.497 122.905 120.500 -0.153 0.000 2.604 423 R HA 0.603 4.942 4.340 -0.001 0.000 0.281 423 R C -2.385 173.755 176.300 -0.268 0.000 1.020 423 R CA -0.581 55.464 56.100 -0.091 0.000 0.899 423 R CB 1.856 32.162 30.300 0.010 0.000 1.205 423 R HN 0.611 nan 8.270 nan 0.000 0.450 424 Y N 3.920 124.259 120.300 0.064 0.000 2.364 424 Y HA 0.527 5.077 4.550 -0.001 0.000 0.340 424 Y C -0.097 175.794 175.900 -0.015 0.000 0.975 424 Y CA -0.777 57.347 58.100 0.039 0.000 1.089 424 Y CB 2.138 40.639 38.460 0.068 0.000 1.192 424 Y HN 0.399 nan 8.280 nan 0.000 0.454 425 I N 3.278 123.898 120.570 0.084 0.000 2.521 425 I HA 0.405 4.575 4.170 -0.001 0.000 0.277 425 I C 0.092 176.179 176.117 -0.049 0.000 1.054 425 I CA -0.441 60.853 61.300 -0.009 0.000 1.117 425 I CB 1.426 39.407 38.000 -0.032 0.000 1.217 425 I HN 0.790 nan 8.210 nan 0.000 0.469 426 G N 5.962 114.687 108.800 -0.126 0.000 2.343 426 G HA2 0.711 4.671 3.960 -0.001 0.000 0.319 426 G HA3 0.711 4.671 3.960 -0.001 0.000 0.319 426 G C -0.571 174.248 174.900 -0.135 0.000 1.126 426 G CA -0.524 44.487 45.100 -0.147 0.000 0.889 426 G HN 0.649 nan 8.290 nan 0.000 0.457 427 R N 0.391 120.796 120.500 -0.158 0.000 2.888 427 R HA 0.717 5.057 4.340 -0.001 0.000 0.266 427 R C -0.176 175.842 176.300 -0.470 0.000 1.020 427 R CA -0.660 55.259 56.100 -0.301 0.000 0.963 427 R CB 1.305 31.459 30.300 -0.243 0.000 1.197 427 R HN 0.480 nan 8.270 nan 0.000 0.481 428 S N -0.158 114.981 115.700 -0.936 0.000 2.592 428 S HA 0.510 4.979 4.470 -0.001 0.000 0.271 428 S C 0.414 174.798 174.600 -0.359 0.000 1.326 428 S CA -0.246 57.467 58.200 -0.812 0.000 1.024 428 S CB 1.565 64.063 63.200 -1.170 0.000 0.921 428 S HN 0.831 nan 8.310 nan 0.000 0.527 429 G N 0.515 109.210 108.800 -0.176 0.000 3.414 429 G HA2 0.517 4.476 3.960 -0.001 0.000 0.189 429 G HA3 0.517 4.476 3.960 -0.001 0.000 0.189 429 G C -0.504 174.368 174.900 -0.047 0.000 1.329 429 G CA -1.016 44.022 45.100 -0.103 0.000 0.851 429 G HN 0.693 nan 8.290 nan 0.000 0.671 430 I N 0.779 121.340 120.570 -0.016 0.000 2.379 430 I HA 0.236 4.405 4.170 -0.001 0.000 0.290 430 I C -1.242 174.923 176.117 0.079 0.000 1.063 430 I CA -0.003 61.307 61.300 0.017 0.000 1.351 430 I CB 0.748 38.751 38.000 0.005 0.000 1.410 430 I HN 0.322 nan 8.210 nan 0.000 0.505 431 Y N 6.511 126.791 120.300 -0.033 0.000 2.705 431 Y HA 0.371 4.920 4.550 -0.001 0.000 0.355 431 Y C -0.356 175.567 175.900 0.038 0.000 1.039 431 Y CA -0.545 57.570 58.100 0.024 0.000 1.233 431 Y CB 0.619 39.121 38.460 0.069 0.000 1.103 431 Y HN 0.526 nan 8.280 nan 0.000 0.624 432 E N 1.757 121.957 120.200 -0.000 0.000 2.191 432 E HA 0.525 4.875 4.350 -0.001 0.000 0.274 432 E C -0.818 175.764 176.600 -0.029 0.000 0.948 432 E CA -0.804 55.601 56.400 0.009 0.000 0.802 432 E CB 1.760 31.458 29.700 -0.002 0.000 1.137 432 E HN 0.295 nan 8.360 nan 0.000 0.397 433 T N 2.700 117.263 114.554 0.015 0.000 2.847 433 T HA 0.304 4.653 4.350 -0.001 0.000 0.291 433 T C -0.361 174.344 174.700 0.008 0.000 0.998 433 T CA -0.723 61.383 62.100 0.010 0.000 0.967 433 T CB 0.767 69.663 68.868 0.047 0.000 0.954 433 T HN 0.238 nan 8.240 nan 0.000 0.441 434 R N 1.763 122.257 120.500 -0.011 0.000 2.401 434 R HA 0.428 4.768 4.340 -0.001 0.000 0.299 434 R C 0.443 176.733 176.300 -0.017 0.000 1.064 434 R CA -0.412 55.673 56.100 -0.024 0.000 1.000 434 R CB 0.068 30.349 30.300 -0.033 0.000 0.973 434 R HN 0.772 nan 8.270 nan 0.000 0.438 435 C N 0.000 119.282 119.300 -0.030 0.000 2.653 435 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 435 C CA 0.000 59.008 59.018 -0.016 0.000 1.963 435 C CB 0.000 27.745 27.740 0.008 0.000 2.134 435 C HN 0.000 nan 8.230 nan 0.000 0.568