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 3h85_1_A DATA FIRST_RESID 159 DATA SEQUENCE IGWRREGIKY RRNELFLDVL ESVNLLMSPQ GQVLSAHVSG RVVMKSYLSG DATA SEQUENCE MPECKFGMND KIXXXXXXXX XXXXXXXXXX XSIAIDDCTF HQCVRLSXXX DATA SEQUENCE XXRSISFIPP 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 0.000 175.787 176.117 -0.550 0.000 1.063 159 I CA 0.000 60.820 61.300 -0.800 0.000 1.566 159 I CB 0.000 37.610 38.000 -0.650 0.000 1.214 160 G N 2.715 111.338 108.800 -0.295 0.000 3.609 160 G HA2 0.218 4.178 3.960 -0.001 0.000 0.280 160 G HA3 0.218 4.178 3.960 -0.001 0.000 0.280 160 G C 0.187 175.136 174.900 0.082 0.000 1.155 160 G CA 0.222 45.282 45.100 -0.067 0.000 0.876 160 G HN 0.751 nan 8.290 nan 0.000 0.535 161 W N -0.645 120.668 121.300 0.023 0.000 2.518 161 W HA 0.568 5.228 4.660 -0.001 0.000 0.352 161 W C -0.021 176.494 176.519 -0.007 0.000 0.952 161 W CA -1.425 55.932 57.345 0.020 0.000 1.624 161 W CB 0.301 29.792 29.460 0.051 0.000 1.135 161 W HN -0.008 nan 8.180 nan 0.000 0.540 162 R N 2.451 122.831 120.500 -0.200 0.000 2.542 162 R HA 0.279 4.618 4.340 -0.001 0.000 0.284 162 R C -0.068 176.158 176.300 -0.123 0.000 1.167 162 R CA -0.598 55.432 56.100 -0.117 0.000 1.000 162 R CB 1.251 31.468 30.300 -0.139 0.000 1.229 162 R HN 0.285 nan 8.270 nan 0.000 0.416 163 R N 2.567 123.041 120.500 -0.045 0.000 2.726 163 R HA 0.207 4.547 4.340 -0.001 0.000 0.272 163 R C 0.133 176.411 176.300 -0.036 0.000 1.097 163 R CA -0.603 55.472 56.100 -0.040 0.000 1.198 163 R CB 0.604 30.896 30.300 -0.013 0.000 1.114 163 R HN 0.497 nan 8.270 nan 0.000 0.550 164 E N 0.908 121.088 120.200 -0.033 0.000 2.028 164 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 164 E C 1.258 177.852 176.600 -0.010 0.000 0.984 164 E CA 1.775 58.160 56.400 -0.026 0.000 0.800 164 E CB -0.309 29.375 29.700 -0.027 0.000 0.758 164 E HN 0.889 nan 8.360 nan 0.000 0.448 165 G N 1.369 110.162 108.800 -0.012 0.000 4.084 165 G HA2 0.334 4.293 3.960 -0.001 0.000 0.293 165 G HA3 0.334 4.293 3.960 -0.001 0.000 0.293 165 G C 0.220 175.104 174.900 -0.025 0.000 1.303 165 G CA -0.348 44.745 45.100 -0.012 0.000 1.289 165 G HN -0.009 nan 8.290 nan 0.000 0.609 166 I N 0.649 121.212 120.570 -0.011 0.000 2.474 166 I HA 0.295 4.465 4.170 -0.001 0.000 0.287 166 I C 0.132 176.212 176.117 -0.061 0.000 1.048 166 I CA 0.168 61.441 61.300 -0.044 0.000 1.383 166 I CB 1.150 39.176 38.000 0.043 0.000 1.412 166 I HN -0.030 nan 8.210 nan 0.000 0.531 167 K N 6.265 126.534 120.400 -0.219 0.000 2.523 167 K HA 0.551 4.870 4.320 -0.001 0.000 0.257 167 K C -1.788 174.577 176.600 -0.392 0.000 0.932 167 K CA -0.903 55.279 56.287 -0.176 0.000 0.812 167 K CB 2.643 35.084 32.500 -0.098 0.000 1.326 167 K HN 0.351 nan 8.250 nan 0.000 0.433 168 Y N 0.786 121.062 120.300 -0.040 0.000 2.396 168 Y HA 0.275 4.825 4.550 -0.001 0.000 0.332 168 Y C -0.297 175.550 175.900 -0.088 0.000 1.034 168 Y CA -1.255 56.822 58.100 -0.038 0.000 1.057 168 Y CB 1.717 40.176 38.460 -0.002 0.000 1.220 168 Y HN 0.538 nan 8.280 nan 0.000 0.440 169 R N 2.627 123.172 120.500 0.075 0.000 2.441 169 R HA 0.645 4.984 4.340 -0.001 0.000 0.284 169 R C -0.157 176.175 176.300 0.053 0.000 1.070 169 R CA -0.730 55.387 56.100 0.028 0.000 1.047 169 R CB 0.740 31.053 30.300 0.022 0.000 1.016 169 R HN 0.637 nan 8.270 nan 0.000 0.477 170 R N 2.528 123.038 120.500 0.016 0.000 2.926 170 R HA -0.142 4.198 4.340 -0.001 0.000 0.276 170 R C -1.472 174.832 176.300 0.006 0.000 0.997 170 R CA 0.241 56.356 56.100 0.024 0.000 0.652 170 R CB -1.459 28.870 30.300 0.049 0.000 1.413 170 R HN 1.033 nan 8.270 nan 0.000 0.405 171 N N 2.155 120.820 118.700 -0.057 0.000 2.411 171 N HA 0.126 4.866 4.740 -0.001 0.000 0.259 171 N C -0.171 175.310 175.510 -0.048 0.000 1.103 171 N CA 0.125 53.117 53.050 -0.097 0.000 0.954 171 N CB 1.435 39.768 38.487 -0.258 0.000 1.085 171 N HN 0.415 nan 8.380 nan 0.000 0.485 172 E N 2.030 122.221 120.200 -0.014 0.000 2.343 172 E HA 0.521 4.871 4.350 -0.001 0.000 0.270 172 E C -1.480 175.121 176.600 0.002 0.000 0.895 172 E CA -0.859 55.541 56.400 -0.001 0.000 0.767 172 E CB 1.548 31.300 29.700 0.087 0.000 1.248 172 E HN 0.386 nan 8.360 nan 0.000 0.440 173 L N -0.218 120.912 121.223 -0.156 0.000 2.445 173 L HA 0.672 5.011 4.340 -0.001 0.000 0.262 173 L C -1.653 175.068 176.870 -0.249 0.000 0.974 173 L CA -0.647 54.127 54.840 -0.110 0.000 0.822 173 L CB 1.151 43.185 42.059 -0.041 0.000 1.339 173 L HN 0.356 nan 8.230 nan 0.000 0.409 174 F N 2.633 122.659 119.950 0.128 0.000 2.493 174 F HA 0.726 5.253 4.527 -0.000 0.000 0.329 174 F C -0.421 175.372 175.800 -0.011 0.000 1.126 174 F CA -0.590 57.483 58.000 0.121 0.000 0.937 174 F CB 2.033 41.077 39.000 0.073 0.000 1.146 174 F HN 0.344 nan 8.300 nan 0.000 0.442 175 L N 3.757 125.053 121.223 0.121 0.000 2.313 175 L HA 0.475 4.814 4.340 -0.001 0.000 0.283 175 L C -1.096 175.729 176.870 -0.076 0.000 1.013 175 L CA -0.732 54.086 54.840 -0.037 0.000 0.816 175 L CB 1.443 43.459 42.059 -0.071 0.000 1.236 175 L HN 0.482 nan 8.230 nan 0.000 0.419 176 D N 2.954 123.283 120.400 -0.119 0.000 2.303 176 D HA 0.321 4.961 4.640 -0.001 0.000 0.236 176 D C -0.538 175.687 176.300 -0.125 0.000 1.068 176 D CA -0.142 53.783 54.000 -0.125 0.000 0.830 176 D CB 2.576 43.313 40.800 -0.105 0.000 1.109 176 D HN 0.007 nan 8.370 nan 0.000 0.496 177 V N 4.142 123.981 119.914 -0.124 0.000 2.294 177 V HA 0.299 4.418 4.120 -0.001 0.000 0.272 177 V C 0.001 176.134 176.094 0.066 0.000 1.027 177 V CA -0.584 61.729 62.300 0.022 0.000 0.823 177 V CB 0.505 32.411 31.823 0.137 0.000 1.030 177 V HN 0.333 nan 8.190 nan 0.000 0.457 178 L N 5.372 126.610 121.223 0.024 0.000 2.305 178 L HA 0.667 5.007 4.340 -0.001 0.000 0.284 178 L C -0.072 176.770 176.870 -0.047 0.000 1.013 178 L CA -0.311 54.515 54.840 -0.024 0.000 0.819 178 L CB 1.501 43.517 42.059 -0.070 0.000 1.227 178 L HN 0.556 nan 8.230 nan 0.000 0.417 179 E N 2.021 122.197 120.200 -0.040 0.000 2.272 179 E HA 0.443 4.793 4.350 -0.001 0.000 0.269 179 E C -1.127 175.416 176.600 -0.095 0.000 0.877 179 E CA -0.676 55.684 56.400 -0.066 0.000 0.755 179 E CB 2.595 32.307 29.700 0.019 0.000 1.192 179 E HN 0.586 nan 8.360 nan 0.000 0.422 180 S N 0.719 116.352 115.700 -0.111 0.000 2.451 180 S HA 0.455 4.925 4.470 -0.001 0.000 0.301 180 S C -0.413 174.129 174.600 -0.097 0.000 1.116 180 S CA -0.860 57.265 58.200 -0.124 0.000 1.093 180 S CB 1.717 64.835 63.200 -0.136 0.000 1.017 180 S HN 0.296 nan 8.310 nan 0.000 0.482 181 V N 3.764 123.646 119.914 -0.054 0.000 2.370 181 V HA 0.424 4.544 4.120 -0.001 0.000 0.279 181 V C -0.849 175.279 176.094 0.055 0.000 1.029 181 V CA -0.710 61.605 62.300 0.026 0.000 0.870 181 V CB 0.758 32.692 31.823 0.186 0.000 0.984 181 V HN 0.984 nan 8.190 nan 0.000 0.451 182 N N 6.425 125.032 118.700 -0.156 0.000 2.421 182 N HA 0.532 5.271 4.740 -0.001 0.000 0.285 182 N C -1.216 174.216 175.510 -0.129 0.000 1.027 182 N CA -0.459 52.491 53.050 -0.167 0.000 0.918 182 N CB 2.512 40.749 38.487 -0.417 0.000 1.152 182 N HN 0.559 nan 8.380 nan 0.000 0.485 183 L N 2.467 123.605 121.223 -0.143 0.000 2.436 183 L HA 0.524 4.864 4.340 -0.001 0.000 0.268 183 L C -1.824 174.925 176.870 -0.202 0.000 0.974 183 L CA -0.812 53.872 54.840 -0.261 0.000 0.826 183 L CB 1.817 43.485 42.059 -0.651 0.000 1.291 183 L HN 0.382 nan 8.230 nan 0.000 0.406 184 L N 5.648 126.801 121.223 -0.117 0.000 2.333 184 L HA 0.759 5.099 4.340 -0.001 0.000 0.280 184 L C -0.971 175.852 176.870 -0.077 0.000 1.004 184 L CA -0.189 54.603 54.840 -0.080 0.000 0.820 184 L CB 1.469 43.507 42.059 -0.034 0.000 1.247 184 L HN 0.889 nan 8.230 nan 0.000 0.416 185 M N 3.770 123.326 119.600 -0.073 0.000 2.457 185 M HA 0.570 5.050 4.480 -0.001 0.000 0.300 185 M C -0.242 176.043 176.300 -0.026 0.000 1.141 185 M CA -0.404 54.864 55.300 -0.052 0.000 0.901 185 M CB 2.131 34.692 32.600 -0.066 0.000 1.687 185 M HN 0.797 nan 8.290 nan 0.000 0.449 186 S N 3.536 119.226 115.700 -0.016 0.000 2.600 186 S HA 0.424 4.893 4.470 -0.001 0.000 0.265 186 S C -2.239 172.361 174.600 -0.000 0.000 1.325 186 S CA -0.836 57.359 58.200 -0.009 0.000 1.002 186 S CB 0.293 63.489 63.200 -0.007 0.000 0.921 186 S HN 0.644 nan 8.310 nan 0.000 0.554 187 P HA 0.009 nan 4.420 nan 0.000 0.223 187 P C 0.656 177.965 177.300 0.015 0.000 1.151 187 P CA 0.938 64.045 63.100 0.012 0.000 0.787 187 P CB -0.036 31.669 31.700 0.009 0.000 0.788 188 Q N -1.558 118.248 119.800 0.010 0.000 2.392 188 Q HA 0.340 4.680 4.340 -0.001 0.000 0.203 188 Q C 1.414 177.422 176.000 0.013 0.000 0.917 188 Q CA 0.839 56.649 55.803 0.012 0.000 0.939 188 Q CB -0.482 28.261 28.738 0.008 0.000 1.063 188 Q HN 0.222 nan 8.270 nan 0.000 0.516 189 G N 0.575 109.382 108.800 0.012 0.000 2.168 189 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.197 189 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.197 189 G C -0.082 174.821 174.900 0.006 0.000 0.997 189 G CA -0.003 45.105 45.100 0.013 0.000 0.658 189 G HN 0.365 nan 8.290 nan 0.000 0.513 190 Q N 0.984 120.785 119.800 0.002 0.000 2.296 190 Q HA 0.539 4.878 4.340 -0.001 0.000 0.262 190 Q C 0.300 176.296 176.000 -0.008 0.000 0.981 190 Q CA -0.548 55.255 55.803 -0.001 0.000 0.905 190 Q CB 1.300 30.037 28.738 -0.001 0.000 1.186 190 Q HN 0.277 nan 8.270 nan 0.000 0.399 191 V N 6.714 126.624 119.914 -0.007 0.000 2.409 191 V HA -0.067 4.052 4.120 -0.001 0.000 0.270 191 V C 0.785 176.873 176.094 -0.010 0.000 1.019 191 V CA 0.018 62.309 62.300 -0.014 0.000 1.066 191 V CB 0.107 31.927 31.823 -0.006 0.000 1.021 191 V HN 0.860 nan 8.190 nan 0.000 0.476 192 L N 4.023 125.237 121.223 -0.016 0.000 2.179 192 L HA 0.178 4.518 4.340 -0.001 0.000 0.208 192 L C 1.082 177.952 176.870 -0.000 0.000 1.096 192 L CA 1.219 56.053 54.840 -0.009 0.000 0.779 192 L CB -0.338 41.713 42.059 -0.013 0.000 0.922 192 L HN 0.714 nan 8.230 nan 0.000 0.443 193 S N -1.596 114.103 115.700 -0.002 0.000 2.556 193 S HA 0.798 5.268 4.470 -0.001 0.000 0.280 193 S C -1.741 172.874 174.600 0.025 0.000 1.141 193 S CA -0.135 58.080 58.200 0.024 0.000 0.883 193 S CB 1.231 64.451 63.200 0.034 0.000 1.103 193 S HN 0.235 nan 8.310 nan 0.000 0.453 194 A N 3.825 126.688 122.820 0.071 0.000 2.532 194 A HA 0.786 5.106 4.320 -0.001 0.000 0.296 194 A C -1.155 176.519 177.584 0.151 0.000 1.058 194 A CA -0.616 51.455 52.037 0.056 0.000 0.729 194 A CB 1.078 20.093 19.000 0.026 0.000 1.285 194 A HN 1.302 nan 8.150 nan 0.000 0.396 195 H N -0.691 118.400 119.070 0.035 0.000 3.014 195 H HA 0.771 5.327 4.556 -0.001 0.000 0.337 195 H C -2.218 173.142 175.328 0.052 0.000 1.320 195 H CA -0.920 55.153 56.048 0.041 0.000 1.128 195 H CB 1.215 30.991 29.762 0.024 0.000 1.862 195 H HN 0.640 nan 8.280 nan 0.000 0.536 196 V N 2.033 122.026 119.914 0.131 0.000 2.588 196 V HA 0.386 4.506 4.120 -0.001 0.000 0.304 196 V C -0.124 176.031 176.094 0.102 0.000 1.042 196 V CA -0.518 61.816 62.300 0.058 0.000 0.877 196 V CB 1.593 33.480 31.823 0.108 0.000 0.996 196 V HN 0.927 nan 8.190 nan 0.000 0.425 197 S N 2.964 118.667 115.700 0.005 0.000 2.482 197 S HA 0.961 5.431 4.470 -0.001 0.000 0.303 197 S C -0.151 174.259 174.600 -0.317 0.000 1.091 197 S CA -0.317 57.811 58.200 -0.120 0.000 1.057 197 S CB 2.038 65.216 63.200 -0.036 0.000 1.031 197 S HN 1.190 nan 8.310 nan 0.000 0.485 198 G N 1.213 109.577 108.800 -0.726 0.000 2.725 198 G HA2 0.823 4.783 3.960 -0.001 0.000 0.288 198 G HA3 0.823 4.783 3.960 -0.001 0.000 0.288 198 G C -1.431 172.968 174.900 -0.835 0.000 1.399 198 G CA -1.242 43.351 45.100 -0.845 0.000 0.859 198 G HN 1.006 nan 8.290 nan 0.000 0.479 199 R N -1.404 118.864 120.500 -0.387 0.000 2.680 199 R HA 0.677 5.017 4.340 -0.001 0.000 0.269 199 R C -2.022 174.271 176.300 -0.012 0.000 1.026 199 R CA -0.819 55.180 56.100 -0.168 0.000 0.889 199 R CB 1.742 31.941 30.300 -0.169 0.000 1.241 199 R HN 0.382 nan 8.270 nan 0.000 0.463 200 V N 2.077 121.978 119.914 -0.022 0.000 2.384 200 V HA 0.365 4.484 4.120 -0.001 0.000 0.287 200 V C -0.235 175.696 176.094 -0.273 0.000 1.020 200 V CA -0.766 61.461 62.300 -0.122 0.000 0.850 200 V CB 1.623 33.332 31.823 -0.190 0.000 0.987 200 V HN 0.526 nan 8.190 nan 0.000 0.436 201 V N 6.273 126.027 119.914 -0.267 0.000 2.472 201 V HA 0.525 4.645 4.120 -0.001 0.000 0.290 201 V C -0.050 175.804 176.094 -0.400 0.000 1.037 201 V CA -0.429 61.663 62.300 -0.348 0.000 0.908 201 V CB 1.660 33.346 31.823 -0.229 0.000 0.985 201 V HN 0.918 nan 8.190 nan 0.000 0.454 202 M N 5.246 124.470 119.600 -0.627 0.000 2.383 202 M HA 0.576 5.056 4.480 -0.001 0.000 0.325 202 M C -1.122 175.003 176.300 -0.290 0.000 1.092 202 M CA -0.440 54.568 55.300 -0.487 0.000 0.961 202 M CB 1.529 33.749 32.600 -0.633 0.000 1.672 202 M HN 0.538 nan 8.290 nan 0.000 0.438 203 K N 3.373 123.722 120.400 -0.085 0.000 2.450 203 K HA 0.483 4.802 4.320 -0.001 0.000 0.257 203 K C -1.299 175.210 176.600 -0.153 0.000 0.953 203 K CA -0.635 55.606 56.287 -0.076 0.000 0.844 203 K CB 1.765 34.264 32.500 -0.000 0.000 1.103 203 K HN 0.748 nan 8.250 nan 0.000 0.429 204 S N 1.657 117.147 115.700 -0.350 0.000 2.521 204 S HA 0.533 5.002 4.470 -0.001 0.000 0.295 204 S C -1.056 173.098 174.600 -0.743 0.000 1.098 204 S CA -0.858 57.129 58.200 -0.354 0.000 0.999 204 S CB 0.559 63.748 63.200 -0.017 0.000 1.034 204 S HN 0.501 nan 8.310 nan 0.000 0.483 205 Y N 2.401 122.595 120.300 -0.177 0.000 2.749 205 Y HA 0.573 5.122 4.550 -0.001 0.000 0.343 205 Y C -0.596 174.997 175.900 -0.511 0.000 1.015 205 Y CA -0.843 56.830 58.100 -0.712 0.000 1.270 205 Y CB 0.653 38.484 38.460 -1.048 0.000 1.097 205 Y HN 0.538 nan 8.280 nan 0.000 0.571 206 L N 1.602 122.821 121.223 -0.007 0.000 2.408 206 L HA 0.575 4.914 4.340 -0.001 0.000 0.268 206 L C -0.150 176.890 176.870 0.283 0.000 0.986 206 L CA -0.928 53.985 54.840 0.122 0.000 0.820 206 L CB 2.303 44.443 42.059 0.134 0.000 1.303 206 L HN 0.319 nan 8.230 nan 0.000 0.411 207 S N 1.416 117.204 115.700 0.147 0.000 2.549 207 S HA 0.624 5.093 4.470 -0.001 0.000 0.279 207 S C 0.702 175.470 174.600 0.281 0.000 1.321 207 S CA 0.446 58.745 58.200 0.164 0.000 1.054 207 S CB 1.290 64.471 63.200 -0.031 0.000 0.899 207 S HN 1.056 nan 8.310 nan 0.000 0.497 208 G N 2.568 111.480 108.800 0.187 0.000 2.554 208 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.253 208 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.253 208 G C -0.494 174.475 174.900 0.116 0.000 1.172 208 G CA -0.068 45.123 45.100 0.152 0.000 0.950 208 G HN 0.579 nan 8.290 nan 0.000 0.557 209 M N 2.591 122.251 119.600 0.099 0.000 2.720 209 M HA 0.314 4.794 4.480 -0.001 0.000 0.250 209 M C -2.655 173.684 176.300 0.065 0.000 1.280 209 M CA -1.565 53.772 55.300 0.061 0.000 0.579 209 M CB 0.968 33.578 32.600 0.018 0.000 1.469 209 M HN 0.381 nan 8.290 nan 0.000 0.416 210 P HA 0.208 nan 4.420 nan 0.000 0.271 210 P C -0.839 176.473 177.300 0.020 0.000 1.216 210 P CA 0.162 63.299 63.100 0.061 0.000 0.776 210 P CB 0.769 32.526 31.700 0.096 0.000 0.881 211 E N 1.620 121.829 120.200 0.016 0.000 2.092 211 E HA 0.342 4.691 4.350 -0.001 0.000 0.271 211 E C -0.597 175.957 176.600 -0.077 0.000 0.919 211 E CA -0.491 55.905 56.400 -0.007 0.000 0.760 211 E CB 0.452 30.195 29.700 0.071 0.000 1.106 211 E HN 0.393 nan 8.360 nan 0.000 0.408 212 C N 3.053 122.128 119.300 -0.375 0.000 2.365 212 C HA 0.494 4.954 4.460 -0.001 0.000 0.349 212 C C 0.106 174.852 174.990 -0.406 0.000 1.191 212 C CA -0.839 57.882 59.018 -0.496 0.000 2.114 212 C CB 0.465 27.742 27.740 -0.771 0.000 2.367 212 C HN 0.680 nan 8.230 nan 0.000 0.530 213 K N 1.236 121.610 120.400 -0.045 0.000 2.579 213 K HA 0.449 4.768 4.320 -0.001 0.000 0.250 213 K C -1.233 175.645 176.600 0.464 0.000 0.952 213 K CA -0.119 56.313 56.287 0.241 0.000 0.857 213 K CB 1.087 33.770 32.500 0.305 0.000 1.123 213 K HN 0.542 nan 8.250 nan 0.000 0.433 214 F N 2.415 122.570 119.950 0.342 0.000 2.385 214 F HA 0.614 5.141 4.527 -0.000 0.000 0.360 214 F C 0.125 175.900 175.800 -0.042 0.000 1.122 214 F CA -0.810 57.315 58.000 0.209 0.000 1.090 214 F CB 0.964 40.158 39.000 0.324 0.000 1.150 214 F HN 0.501 nan 8.300 nan 0.000 0.472 215 G N 7.891 116.094 108.800 -0.995 0.000 2.513 215 G HA2 0.643 4.602 3.960 -0.001 0.000 0.317 215 G HA3 0.643 4.602 3.960 -0.001 0.000 0.317 215 G C -1.255 172.968 174.900 -1.127 0.000 1.277 215 G CA -0.975 43.350 45.100 -1.292 0.000 0.955 215 G HN 0.807 nan 8.290 nan 0.000 0.484 216 M N 0.783 119.932 119.600 -0.751 0.000 2.704 216 M HA 0.495 4.974 4.480 -0.001 0.000 0.284 216 M C -0.494 175.641 176.300 -0.275 0.000 1.275 216 M CA -1.165 53.841 55.300 -0.489 0.000 0.811 216 M CB 2.101 34.411 32.600 -0.484 0.000 1.741 216 M HN 0.341 nan 8.290 nan 0.000 0.458 217 N N 0.855 119.450 118.700 -0.175 0.000 2.906 217 N HA -0.013 4.727 4.740 -0.001 0.000 0.282 217 N C -0.801 174.652 175.510 -0.094 0.000 1.293 217 N CA -0.032 52.953 53.050 -0.108 0.000 1.059 217 N CB -0.635 37.806 38.487 -0.076 0.000 1.388 217 N HN 0.768 nan 8.380 nan 0.000 0.533 218 D N -0.397 119.938 120.400 -0.109 0.000 3.008 218 D HA 0.033 4.672 4.640 -0.001 0.000 0.312 218 D C 0.529 176.799 176.300 -0.050 0.000 1.361 218 D CA -0.493 53.459 54.000 -0.080 0.000 0.858 218 D CB 0.207 40.947 40.800 -0.099 0.000 1.098 218 D HN 0.165 nan 8.370 nan 0.000 0.482 219 K N 0.885 121.262 120.400 -0.038 0.000 2.281 219 K HA -0.061 4.259 4.320 -0.001 0.000 0.203 219 K C 0.703 177.296 176.600 -0.011 0.000 1.046 219 K CA 0.577 56.853 56.287 -0.018 0.000 0.938 219 K CB 0.026 32.519 32.500 -0.011 0.000 0.737 219 K HN 0.514 nan 8.250 nan 0.000 0.458 241 I N 2.300 122.851 120.570 -0.032 0.000 2.970 241 I HA 0.970 5.139 4.170 -0.001 0.000 0.310 241 I C 0.099 176.204 176.117 -0.019 0.000 1.010 241 I CA -0.448 60.840 61.300 -0.020 0.000 1.228 241 I CB 1.220 39.209 38.000 -0.019 0.000 1.433 241 I HN 0.547 nan 8.210 nan 0.000 0.573 242 A N 4.768 127.589 122.820 0.001 0.000 2.291 242 A HA 0.751 5.071 4.320 -0.001 0.000 0.311 242 A C -0.774 176.824 177.584 0.022 0.000 1.224 242 A CA -0.416 51.627 52.037 0.009 0.000 0.821 242 A CB 0.071 19.082 19.000 0.018 0.000 1.172 242 A HN 0.605 nan 8.150 nan 0.000 0.494 243 I N 2.621 123.200 120.570 0.014 0.000 2.312 243 I HA 0.207 4.377 4.170 -0.001 0.000 0.291 243 I C 0.424 176.573 176.117 0.052 0.000 1.031 243 I CA 0.063 61.385 61.300 0.036 0.000 1.293 243 I CB 1.333 39.336 38.000 0.005 0.000 1.403 243 I HN 0.656 nan 8.210 nan 0.000 0.484 244 D N 3.001 123.441 120.400 0.067 0.000 2.149 244 D HA -0.045 4.595 4.640 -0.001 0.000 0.201 244 D C 0.312 176.641 176.300 0.048 0.000 0.972 244 D CA 1.351 55.381 54.000 0.051 0.000 0.835 244 D CB 0.133 40.960 40.800 0.045 0.000 0.966 244 D HN 0.526 nan 8.370 nan 0.000 0.476 245 D N -2.212 118.224 120.400 0.060 0.000 2.639 245 D HA 0.363 5.002 4.640 -0.001 0.000 0.271 245 D C -1.633 174.691 176.300 0.040 0.000 1.254 245 D CA -0.530 53.497 54.000 0.045 0.000 0.810 245 D CB 1.590 42.403 40.800 0.022 0.000 1.351 245 D HN -0.088 nan 8.370 nan 0.000 0.427 246 C N 0.270 119.573 119.300 0.006 0.000 3.082 246 C HA 0.845 5.305 4.460 -0.001 0.000 0.324 246 C C -1.190 173.722 174.990 -0.129 0.000 1.210 246 C CA -0.323 58.635 59.018 -0.101 0.000 1.366 246 C CB 1.650 29.352 27.740 -0.064 0.000 1.756 246 C HN 0.610 nan 8.230 nan 0.000 0.485 247 T N 2.289 116.667 114.554 -0.293 0.000 2.952 247 T HA 0.676 5.026 4.350 -0.001 0.000 0.305 247 T C -1.168 173.311 174.700 -0.367 0.000 1.064 247 T CA -0.243 61.747 62.100 -0.182 0.000 1.008 247 T CB 0.955 69.769 68.868 -0.091 0.000 1.078 247 T HN 0.354 nan 8.240 nan 0.000 0.459 248 F N 0.905 120.857 119.950 0.004 0.000 2.556 248 F HA 0.413 4.940 4.527 -0.001 0.000 0.327 248 F C 0.891 176.677 175.800 -0.023 0.000 1.059 248 F CA -1.131 56.869 58.000 -0.000 0.000 0.953 248 F CB 1.037 40.040 39.000 0.005 0.000 1.227 248 F HN 0.550 nan 8.300 nan 0.000 0.478 249 H N 1.777 120.899 119.070 0.087 0.000 2.964 249 H HA 0.008 4.564 4.556 -0.001 0.000 0.328 249 H C -0.154 175.114 175.328 -0.101 0.000 1.030 249 H CA 0.011 56.045 56.048 -0.024 0.000 1.445 249 H CB 0.940 30.702 29.762 0.000 0.000 1.449 249 H HN 0.513 nan 8.280 nan 0.000 0.581 250 Q N 4.064 123.549 119.800 -0.525 0.000 2.871 250 Q HA 0.028 4.367 4.340 -0.001 0.000 0.218 250 Q C 0.670 176.330 176.000 -0.568 0.000 1.204 250 Q CA 0.307 55.872 55.803 -0.396 0.000 0.922 250 Q CB -0.966 27.566 28.738 -0.342 0.000 1.751 250 Q HN 0.619 nan 8.270 nan 0.000 0.476 251 C N -3.392 115.701 119.300 -0.345 0.000 4.665 251 C HA 0.399 4.859 4.460 -0.001 0.000 0.452 251 C C 0.503 175.521 174.990 0.047 0.000 1.647 251 C CA -0.297 58.448 59.018 -0.455 0.000 2.146 251 C CB -0.270 27.072 27.740 -0.664 0.000 3.201 251 C HN 0.348 nan 8.230 nan 0.000 0.626 252 V N 3.214 123.155 119.914 0.045 0.000 2.834 252 V HA 0.561 4.681 4.120 -0.001 0.000 0.301 252 V C -0.326 175.785 176.094 0.027 0.000 1.066 252 V CA 0.161 62.515 62.300 0.089 0.000 1.052 252 V CB 1.117 32.910 31.823 -0.049 0.000 1.021 252 V HN 0.540 nan 8.190 nan 0.000 0.480 253 R N 5.492 126.020 120.500 0.047 0.000 2.445 253 R HA 0.463 4.802 4.340 -0.001 0.000 0.308 253 R C 0.972 177.245 176.300 -0.045 0.000 0.961 253 R CA -0.748 55.368 56.100 0.026 0.000 0.862 253 R CB 1.597 31.947 30.300 0.084 0.000 1.144 253 R HN 0.795 nan 8.270 nan 0.000 0.447 254 L N 0.321 121.516 121.223 -0.047 0.000 2.306 254 L HA -0.373 3.967 4.340 -0.001 0.000 0.249 254 L C 0.827 177.663 176.870 -0.058 0.000 1.112 254 L CA 1.613 56.420 54.840 -0.055 0.000 0.829 254 L CB -1.126 40.925 42.059 -0.014 0.000 0.975 254 L HN 0.522 nan 8.230 nan 0.000 0.429 262 S N 0.787 116.516 115.700 0.047 0.000 2.806 262 S HA 0.750 5.220 4.470 -0.001 0.000 0.306 262 S C -0.773 173.872 174.600 0.075 0.000 1.167 262 S CA -0.957 57.287 58.200 0.073 0.000 0.847 262 S CB 0.997 64.272 63.200 0.123 0.000 1.216 262 S HN 0.481 nan 8.310 nan 0.000 0.532 263 I N 2.282 122.939 120.570 0.145 0.000 2.304 263 I HA 0.412 4.582 4.170 -0.001 0.000 0.291 263 I C -0.227 176.111 176.117 0.369 0.000 1.018 263 I CA -0.063 61.358 61.300 0.202 0.000 1.260 263 I CB 1.422 39.632 38.000 0.350 0.000 1.390 263 I HN 0.274 nan 8.210 nan 0.000 0.475 264 S N 6.468 122.366 115.700 0.330 0.000 2.526 264 S HA 0.878 5.348 4.470 -0.001 0.000 0.293 264 S C -0.771 174.108 174.600 0.464 0.000 1.092 264 S CA -0.537 57.851 58.200 0.315 0.000 0.980 264 S CB 1.703 64.995 63.200 0.154 0.000 1.048 264 S HN 0.526 nan 8.310 nan 0.000 0.483 265 F N -0.180 119.866 119.950 0.160 0.000 2.769 265 F HA 0.595 5.121 4.527 -0.001 0.000 0.313 265 F C -2.024 173.894 175.800 0.196 0.000 1.146 265 F CA -1.249 56.859 58.000 0.180 0.000 0.934 265 F CB 0.613 39.715 39.000 0.169 0.000 1.283 265 F HN 0.342 nan 8.300 nan 0.000 0.443 266 I N 4.093 124.878 120.570 0.358 0.000 2.330 266 I HA 0.355 4.524 4.170 -0.001 0.000 0.286 266 I C -2.256 174.148 176.117 0.478 0.000 1.025 266 I CA -2.160 59.309 61.300 0.282 0.000 1.197 266 I CB 1.831 39.960 38.000 0.214 0.000 1.358 266 I HN 0.308 nan 8.210 nan 0.000 0.467 267 P HA 0.219 nan 4.420 nan 0.000 0.271 267 P C -2.626 174.640 177.300 -0.056 0.000 1.218 267 P CA -1.523 61.627 63.100 0.083 0.000 0.780 267 P CB -0.069 31.799 31.700 0.281 0.000 0.901 268 P HA 0.057 nan 4.420 nan 0.000 0.270 268 P C -0.206 177.043 177.300 -0.084 0.000 1.223 268 P CA 0.273 63.297 63.100 -0.126 0.000 0.785 268 P CB 0.136 31.638 31.700 -0.331 0.000 0.923 269 D N 0.383 120.810 120.400 0.044 0.000 2.382 269 D HA 0.380 5.020 4.640 -0.001 0.000 0.245 269 D C 1.161 177.496 176.300 0.059 0.000 1.120 269 D CA 1.501 55.552 54.000 0.085 0.000 0.890 269 D CB 0.144 41.039 40.800 0.158 0.000 1.201 269 D HN 0.613 nan 8.370 nan 0.000 0.433 270 G N 2.952 111.728 108.800 -0.041 0.000 2.514 270 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.265 270 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.265 270 G C -0.320 174.576 174.900 -0.006 0.000 1.150 270 G CA 0.149 45.194 45.100 -0.093 0.000 0.959 270 G HN 0.712 nan 8.290 nan 0.000 0.556 271 E N 1.073 121.320 120.200 0.078 0.000 2.166 271 E HA 0.636 4.985 4.350 -0.001 0.000 0.275 271 E C -0.651 176.067 176.600 0.196 0.000 0.941 271 E CA -0.500 55.950 56.400 0.084 0.000 0.784 271 E CB 1.133 30.845 29.700 0.020 0.000 1.115 271 E HN 0.885 nan 8.360 nan 0.000 0.399 272 F N 0.617 120.489 119.950 -0.129 0.000 2.741 272 F HA 0.450 4.976 4.527 -0.001 0.000 0.313 272 F C -0.926 174.775 175.800 -0.165 0.000 1.153 272 F CA -1.198 56.705 58.000 -0.162 0.000 0.931 272 F CB 1.065 39.880 39.000 -0.308 0.000 1.335 272 F HN 0.250 nan 8.300 nan 0.000 0.460 273 E N 1.922 122.026 120.200 -0.161 0.000 2.130 273 E HA 0.251 4.601 4.350 -0.001 0.000 0.284 273 E C -0.203 176.251 176.600 -0.244 0.000 1.018 273 E CA -0.627 55.627 56.400 -0.244 0.000 0.817 273 E CB 1.564 31.216 29.700 -0.080 0.000 1.078 273 E HN 0.819 nan 8.360 nan 0.000 0.396 274 L N 5.800 126.736 121.223 -0.478 0.000 2.049 274 L HA 0.102 4.441 4.340 -0.001 0.000 0.203 274 L C 0.417 177.207 176.870 -0.134 0.000 1.074 274 L CA 1.659 56.283 54.840 -0.361 0.000 0.749 274 L CB -0.049 41.660 42.059 -0.583 0.000 0.907 274 L HN 0.774 nan 8.230 nan 0.000 0.439 275 M N -2.155 117.343 119.600 -0.169 0.000 2.534 275 M HA 0.455 4.934 4.480 -0.001 0.000 0.280 275 M C -1.013 175.213 176.300 -0.123 0.000 1.217 275 M CA -0.756 54.428 55.300 -0.193 0.000 0.893 275 M CB 1.939 34.328 32.600 -0.352 0.000 1.730 275 M HN -0.298 nan 8.290 nan 0.000 0.483 276 R N 1.276 121.682 120.500 -0.156 0.000 2.532 276 R HA 0.809 5.149 4.340 -0.001 0.000 0.295 276 R C -1.697 174.559 176.300 -0.074 0.000 0.968 276 R CA -0.676 55.337 56.100 -0.146 0.000 0.916 276 R CB 1.797 32.013 30.300 -0.142 0.000 1.124 276 R HN 0.840 nan 8.270 nan 0.000 0.463 277 Y N -1.359 118.875 120.300 -0.110 0.000 2.644 277 Y HA 0.642 5.192 4.550 -0.000 0.000 0.338 277 Y C -1.036 174.847 175.900 -0.028 0.000 1.119 277 Y CA -1.423 56.627 58.100 -0.084 0.000 1.060 277 Y CB 1.574 39.992 38.460 -0.071 0.000 1.294 277 Y HN 0.398 nan 8.280 nan 0.000 0.472 278 R N 0.730 121.343 120.500 0.188 0.000 2.744 278 R HA 0.808 5.148 4.340 -0.001 0.000 0.279 278 R C -1.655 174.762 176.300 0.195 0.000 0.977 278 R CA -0.588 55.588 56.100 0.126 0.000 0.906 278 R CB 2.446 32.772 30.300 0.043 0.000 1.197 278 R HN 1.001 nan 8.270 nan 0.000 0.463 279 T N 0.706 115.372 114.554 0.187 0.000 2.916 279 T HA 0.304 4.654 4.350 -0.001 0.000 0.305 279 T C 0.089 174.881 174.700 0.153 0.000 1.119 279 T CA -0.431 61.770 62.100 0.168 0.000 1.008 279 T CB 1.898 70.885 68.868 0.199 0.000 1.129 279 T HN 0.773 nan 8.240 nan 0.000 0.480 280 T N -1.241 113.381 114.554 0.115 0.000 3.046 280 T HA 0.361 4.710 4.350 -0.001 0.000 0.270 280 T C 0.101 174.850 174.700 0.082 0.000 0.920 280 T CA -0.288 61.878 62.100 0.109 0.000 0.874 280 T CB 0.197 69.113 68.868 0.080 0.000 1.214 280 T HN 0.357 nan 8.240 nan 0.000 0.536 281 K N 2.007 122.449 120.400 0.070 0.000 2.221 281 K HA 0.444 4.763 4.320 -0.001 0.000 0.258 281 K C -0.728 175.903 176.600 0.052 0.000 0.944 281 K CA -0.770 55.549 56.287 0.053 0.000 0.823 281 K CB 1.132 33.656 32.500 0.040 0.000 1.113 281 K HN -0.068 nan 8.250 nan 0.000 0.431 282 D N 1.599 122.025 120.400 0.045 0.000 2.751 282 D HA -0.205 4.435 4.640 -0.001 0.000 0.233 282 D C -0.258 176.075 176.300 0.054 0.000 1.149 282 D CA 0.846 54.870 54.000 0.040 0.000 0.682 282 D CB -0.695 40.121 40.800 0.026 0.000 1.068 282 D HN 0.479 nan 8.370 nan 0.000 0.429 283 I N 0.518 121.130 120.570 0.071 0.000 2.836 283 I HA 0.023 4.193 4.170 -0.001 0.000 0.285 283 I C 1.394 177.573 176.117 0.103 0.000 1.174 283 I CA 0.005 61.363 61.300 0.096 0.000 1.405 283 I CB 0.617 38.680 38.000 0.105 0.000 1.385 283 I HN -0.058 nan 8.210 nan 0.000 0.594 284 I N 6.530 127.185 120.570 0.141 0.000 2.304 284 I HA 0.209 4.379 4.170 -0.001 0.000 0.291 284 I C -0.440 175.806 176.117 0.215 0.000 1.018 284 I CA -0.433 60.963 61.300 0.161 0.000 1.260 284 I CB 0.666 38.782 38.000 0.193 0.000 1.390 284 I HN 0.293 nan 8.210 nan 0.000 0.475 285 L N 8.901 130.237 121.223 0.188 0.000 2.282 285 L HA 0.259 4.598 4.340 -0.001 0.000 0.287 285 L C -1.545 175.452 176.870 0.213 0.000 1.075 285 L CA -1.423 53.570 54.840 0.255 0.000 0.839 285 L CB 0.500 42.680 42.059 0.201 0.000 1.219 285 L HN 0.363 nan 8.230 nan 0.000 0.434 286 P HA -0.114 nan 4.420 nan 0.000 0.218 286 P C -0.314 176.755 177.300 -0.385 0.000 1.148 286 P CA 1.349 64.418 63.100 -0.052 0.000 0.822 286 P CB 0.189 31.675 31.700 -0.357 0.000 0.784 287 F N -1.734 118.181 119.950 -0.059 0.000 2.565 287 F HA 0.497 5.023 4.527 -0.000 0.000 0.313 287 F C 0.542 176.447 175.800 0.174 0.000 1.091 287 F CA -1.095 56.886 58.000 -0.031 0.000 0.915 287 F CB 1.778 40.612 39.000 -0.276 0.000 1.208 287 F HN -0.489 nan 8.300 nan 0.000 0.453 288 R N 2.243 122.923 120.500 0.300 0.000 2.360 288 R HA 0.728 5.068 4.340 -0.001 0.000 0.318 288 R C -2.163 174.266 176.300 0.214 0.000 0.950 288 R CA -0.406 55.821 56.100 0.213 0.000 0.837 288 R CB 1.127 31.496 30.300 0.115 0.000 1.165 288 R HN 0.463 nan 8.270 nan 0.000 0.458 289 V N 6.966 127.001 119.914 0.202 0.000 2.383 289 V HA 0.410 4.529 4.120 -0.001 0.000 0.275 289 V C 0.148 176.316 176.094 0.124 0.000 1.036 289 V CA -0.537 61.867 62.300 0.174 0.000 0.889 289 V CB 1.240 33.174 31.823 0.185 0.000 0.985 289 V HN 0.709 nan 8.190 nan 0.000 0.459 290 I N 7.941 128.581 120.570 0.117 0.000 2.428 290 I HA 0.355 4.524 4.170 -0.001 0.000 0.279 290 I C -2.309 173.856 176.117 0.080 0.000 1.040 290 I CA -1.742 59.609 61.300 0.086 0.000 1.171 290 I CB 1.863 39.908 38.000 0.075 0.000 1.312 290 I HN 0.441 nan 8.210 nan 0.000 0.470 291 P HA 0.331 nan 4.420 nan 0.000 0.282 291 P C -1.031 176.296 177.300 0.045 0.000 1.249 291 P CA -0.497 62.640 63.100 0.062 0.000 0.806 291 P CB 2.227 33.962 31.700 0.060 0.000 0.984 292 L N 2.935 124.182 121.223 0.039 0.000 2.441 292 L HA 0.478 4.818 4.340 -0.001 0.000 0.270 292 L C -1.542 175.344 176.870 0.025 0.000 0.973 292 L CA -0.774 54.083 54.840 0.028 0.000 0.842 292 L CB 1.788 43.860 42.059 0.021 0.000 1.239 292 L HN 0.035 nan 8.230 nan 0.000 0.406 293 V N 5.091 125.022 119.914 0.028 0.000 2.419 293 V HA 0.477 4.597 4.120 -0.001 0.000 0.287 293 V C -0.269 175.841 176.094 0.026 0.000 1.017 293 V CA -0.526 61.793 62.300 0.032 0.000 0.844 293 V CB 1.579 33.433 31.823 0.052 0.000 1.011 293 V HN 0.766 nan 8.190 nan 0.000 0.429 294 R N 3.309 123.819 120.500 0.016 0.000 2.346 294 R HA 0.500 4.840 4.340 -0.001 0.000 0.311 294 R C -0.161 176.146 176.300 0.011 0.000 0.983 294 R CA -0.460 55.648 56.100 0.012 0.000 0.880 294 R CB 1.259 31.561 30.300 0.004 0.000 1.100 294 R HN 0.744 nan 8.270 nan 0.000 0.453 295 E N 2.424 122.633 120.200 0.015 0.000 2.354 295 E HA 0.181 4.531 4.350 -0.001 0.000 0.269 295 E C -0.940 175.661 176.600 0.001 0.000 1.036 295 E CA -0.406 56.001 56.400 0.011 0.000 0.876 295 E CB 1.791 31.503 29.700 0.019 0.000 1.009 295 E HN 0.254 nan 8.360 nan 0.000 0.416 296 V N 3.443 123.353 119.914 -0.007 0.000 2.385 296 V HA 0.389 4.508 4.120 -0.001 0.000 0.277 296 V C 0.516 176.602 176.094 -0.012 0.000 1.012 296 V CA 0.067 62.360 62.300 -0.011 0.000 0.832 296 V CB 0.561 32.374 31.823 -0.016 0.000 1.028 296 V HN 1.011 nan 8.190 nan 0.000 0.436 297 G N 5.284 114.079 108.800 -0.008 0.000 2.601 297 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.261 297 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.261 297 G C 0.418 175.313 174.900 -0.009 0.000 1.289 297 G CA 0.344 45.439 45.100 -0.008 0.000 0.920 297 G HN 0.627 nan 8.290 nan 0.000 0.571 298 R N -0.355 120.138 120.500 -0.011 0.000 2.359 298 R HA 0.191 4.530 4.340 -0.001 0.000 0.231 298 R C 2.125 178.411 176.300 -0.023 0.000 0.913 298 R CA 0.853 56.945 56.100 -0.013 0.000 1.075 298 R CB 0.251 30.545 30.300 -0.009 0.000 1.087 298 R HN 0.579 nan 8.270 nan 0.000 0.515 299 T N -0.453 114.085 114.554 -0.026 0.000 3.015 299 T HA 0.112 4.462 4.350 -0.001 0.000 0.250 299 T C 0.307 174.979 174.700 -0.046 0.000 1.057 299 T CA 0.525 62.604 62.100 -0.035 0.000 1.066 299 T CB 0.457 69.308 68.868 -0.029 0.000 0.959 299 T HN 0.049 nan 8.240 nan 0.000 0.488 300 K N 0.598 120.972 120.400 -0.043 0.000 2.542 300 K HA 0.539 4.858 4.320 -0.001 0.000 0.259 300 K C -2.008 174.565 176.600 -0.045 0.000 0.932 300 K CA -0.766 55.490 56.287 -0.052 0.000 0.820 300 K CB 1.649 34.122 32.500 -0.046 0.000 1.345 300 K HN 0.127 nan 8.250 nan 0.000 0.432 301 L N 3.271 124.460 121.223 -0.056 0.000 2.305 301 L HA 0.407 4.747 4.340 -0.001 0.000 0.284 301 L C -0.394 176.452 176.870 -0.041 0.000 1.013 301 L CA -0.656 54.162 54.840 -0.038 0.000 0.819 301 L CB 1.804 43.840 42.059 -0.038 0.000 1.227 301 L HN 0.622 nan 8.230 nan 0.000 0.417 302 E N 2.796 122.980 120.200 -0.026 0.000 2.200 302 E HA 0.423 4.772 4.350 -0.001 0.000 0.283 302 E C -1.186 175.403 176.600 -0.019 0.000 1.015 302 E CA -0.420 55.963 56.400 -0.029 0.000 0.819 302 E CB 2.264 31.950 29.700 -0.024 0.000 1.081 302 E HN 0.213 nan 8.360 nan 0.000 0.397 303 V N 4.206 124.102 119.914 -0.030 0.000 2.531 303 V HA 0.319 4.438 4.120 -0.001 0.000 0.301 303 V C -0.446 175.627 176.094 -0.035 0.000 1.034 303 V CA -0.769 61.520 62.300 -0.019 0.000 0.865 303 V CB 1.866 33.682 31.823 -0.011 0.000 0.995 303 V HN 0.565 nan 8.190 nan 0.000 0.424 304 K N 3.137 123.526 120.400 -0.018 0.000 2.345 304 K HA 0.817 5.136 4.320 -0.001 0.000 0.255 304 K C -1.472 175.131 176.600 0.004 0.000 0.934 304 K CA -0.523 55.748 56.287 -0.026 0.000 0.801 304 K CB 2.403 34.893 32.500 -0.016 0.000 1.137 304 K HN 0.451 nan 8.250 nan 0.000 0.424 305 V N 3.598 123.514 119.914 0.003 0.000 2.531 305 V HA 0.386 4.505 4.120 -0.001 0.000 0.301 305 V C -0.785 175.387 176.094 0.130 0.000 1.034 305 V CA -0.925 61.421 62.300 0.076 0.000 0.865 305 V CB 1.895 33.788 31.823 0.117 0.000 0.995 305 V HN 0.449 nan 8.190 nan 0.000 0.424 306 V N 6.298 126.298 119.914 0.144 0.000 2.459 306 V HA 0.585 4.705 4.120 -0.001 0.000 0.295 306 V C -0.163 176.048 176.094 0.196 0.000 1.029 306 V CA -0.531 61.873 62.300 0.172 0.000 0.874 306 V CB 1.810 33.700 31.823 0.112 0.000 0.985 306 V HN 0.804 nan 8.190 nan 0.000 0.438 307 I N 1.758 122.462 120.570 0.223 0.000 2.530 307 I HA 0.716 4.886 4.170 -0.001 0.000 0.297 307 I C -0.589 175.642 176.117 0.189 0.000 1.011 307 I CA -0.747 60.672 61.300 0.199 0.000 1.107 307 I CB 1.860 39.933 38.000 0.122 0.000 1.285 307 I HN 0.421 nan 8.210 nan 0.000 0.436 308 K N 3.834 124.356 120.400 0.203 0.000 2.426 308 K HA 0.430 4.749 4.320 -0.001 0.000 0.254 308 K C -0.861 175.722 176.600 -0.029 0.000 0.936 308 K CA -0.696 55.639 56.287 0.081 0.000 0.801 308 K CB 2.291 34.808 32.500 0.027 0.000 1.139 308 K HN 0.749 nan 8.250 nan 0.000 0.424 309 S N 1.993 117.550 115.700 -0.238 0.000 2.455 309 S HA 0.051 4.521 4.470 -0.001 0.000 0.278 309 S C 0.122 174.307 174.600 -0.692 0.000 1.216 309 S CA -0.661 57.085 58.200 -0.757 0.000 1.055 309 S CB 0.194 62.815 63.200 -0.965 0.000 0.939 309 S HN 0.543 nan 8.310 nan 0.000 0.494 310 N N 3.074 121.459 118.700 -0.525 0.000 3.301 310 N HA 0.449 5.189 4.740 -0.001 0.000 0.289 310 N C -0.972 174.496 175.510 -0.071 0.000 1.343 310 N CA -0.730 52.174 53.050 -0.242 0.000 1.136 310 N CB -0.574 37.867 38.487 -0.077 0.000 1.402 310 N HN 0.615 nan 8.380 nan 0.000 0.516 311 F N -1.655 118.179 119.950 -0.194 0.000 2.900 311 F HA 0.481 5.008 4.527 -0.001 0.000 0.321 311 F C -1.007 174.686 175.800 -0.177 0.000 1.160 311 F CA -1.518 56.350 58.000 -0.220 0.000 0.890 311 F CB 0.227 39.096 39.000 -0.218 0.000 1.334 311 F HN -0.284 nan 8.300 nan 0.000 0.459 312 K N 0.569 121.020 120.400 0.086 0.000 2.524 312 K HA 0.179 4.498 4.320 -0.001 0.000 0.279 312 K C -2.357 174.264 176.600 0.034 0.000 0.993 312 K CA -1.954 54.340 56.287 0.011 0.000 1.030 312 K CB 0.060 32.554 32.500 -0.010 0.000 0.891 312 K HN 0.360 nan 8.250 nan 0.000 0.488 313 P HA -0.099 nan 4.420 nan 0.000 0.228 313 P C 0.559 177.872 177.300 0.022 0.000 1.151 313 P CA 1.025 64.096 63.100 -0.047 0.000 0.770 313 P CB 0.177 31.845 31.700 -0.052 0.000 0.786 314 S N -2.427 113.305 115.700 0.053 0.000 2.556 314 S HA 0.157 4.627 4.470 -0.001 0.000 0.216 314 S C 0.562 175.228 174.600 0.111 0.000 0.970 314 S CA -0.211 58.028 58.200 0.066 0.000 0.912 314 S CB -0.611 62.616 63.200 0.045 0.000 0.790 314 S HN 0.003 nan 8.310 nan 0.000 0.504 315 L N 1.664 122.998 121.223 0.184 0.000 2.343 315 L HA 0.556 4.895 4.340 -0.001 0.000 0.275 315 L C -0.750 176.319 176.870 0.331 0.000 1.056 315 L CA -1.001 53.980 54.840 0.236 0.000 0.804 315 L CB 1.359 43.569 42.059 0.253 0.000 1.203 315 L HN 0.164 nan 8.230 nan 0.000 0.440 316 L N 2.298 123.654 121.223 0.220 0.000 2.333 316 L HA 0.624 4.964 4.340 -0.001 0.000 0.280 316 L C 0.073 177.042 176.870 0.166 0.000 1.004 316 L CA -0.152 54.818 54.840 0.216 0.000 0.820 316 L CB 1.546 43.683 42.059 0.131 0.000 1.247 316 L HN 0.673 nan 8.230 nan 0.000 0.416 317 A N 4.595 127.571 122.820 0.260 0.000 2.293 317 A HA 0.777 5.096 4.320 -0.001 0.000 0.302 317 A C -0.576 177.102 177.584 0.157 0.000 1.119 317 A CA -0.331 51.829 52.037 0.204 0.000 0.823 317 A CB 0.769 20.042 19.000 0.454 0.000 1.097 317 A HN 0.734 nan 8.150 nan 0.000 0.491 318 Q N -0.112 119.751 119.800 0.105 0.000 2.626 318 Q HA 0.612 4.951 4.340 -0.001 0.000 0.300 318 Q C -1.064 174.949 176.000 0.021 0.000 0.988 318 Q CA -1.155 54.680 55.803 0.052 0.000 0.761 318 Q CB 0.903 29.659 28.738 0.030 0.000 1.494 318 Q HN 0.580 nan 8.270 nan 0.000 0.439 319 K N 0.430 120.819 120.400 -0.017 0.000 3.150 319 K HA -0.155 4.164 4.320 -0.001 0.000 0.267 319 K C -0.799 175.758 176.600 -0.071 0.000 1.028 319 K CA 0.551 56.810 56.287 -0.047 0.000 0.753 319 K CB -1.727 30.742 32.500 -0.053 0.000 1.288 319 K HN 0.504 nan 8.250 nan 0.000 0.473 320 I N 1.278 121.787 120.570 -0.103 0.000 2.416 320 I HA 0.085 4.254 4.170 -0.001 0.000 0.288 320 I C 0.489 176.471 176.117 -0.226 0.000 1.051 320 I CA 0.109 61.293 61.300 -0.194 0.000 1.375 320 I CB 0.896 38.714 38.000 -0.303 0.000 1.407 320 I HN 0.184 nan 8.210 nan 0.000 0.516 321 E N 6.351 126.436 120.200 -0.191 0.000 2.260 321 E HA 0.512 4.862 4.350 -0.001 0.000 0.266 321 E C -1.819 174.732 176.600 -0.081 0.000 0.887 321 E CA -0.643 55.682 56.400 -0.125 0.000 0.777 321 E CB 1.969 31.628 29.700 -0.068 0.000 1.205 321 E HN 0.344 nan 8.360 nan 0.000 0.414 322 V N 4.975 124.885 119.914 -0.007 0.000 2.417 322 V HA 0.493 4.613 4.120 -0.001 0.000 0.291 322 V C -0.225 175.971 176.094 0.169 0.000 1.024 322 V CA -0.717 61.646 62.300 0.106 0.000 0.861 322 V CB 1.501 33.462 31.823 0.230 0.000 0.985 322 V HN 0.651 nan 8.190 nan 0.000 0.436 323 R N 5.112 125.692 120.500 0.134 0.000 2.310 323 R HA 0.620 4.959 4.340 -0.001 0.000 0.324 323 R C -1.061 175.323 176.300 0.141 0.000 0.955 323 R CA -0.455 55.724 56.100 0.132 0.000 0.830 323 R CB 1.684 32.042 30.300 0.097 0.000 1.154 323 R HN 0.612 nan 8.270 nan 0.000 0.458 324 I N 5.588 126.249 120.570 0.151 0.000 2.307 324 I HA 0.257 4.426 4.170 -0.001 0.000 0.289 324 I C -1.872 174.345 176.117 0.167 0.000 1.021 324 I CA -2.377 59.011 61.300 0.146 0.000 1.224 324 I CB 1.427 39.500 38.000 0.121 0.000 1.376 324 I HN 0.276 nan 8.210 nan 0.000 0.470 325 P HA 0.127 nan 4.420 nan 0.000 0.272 325 P C -0.513 176.960 177.300 0.288 0.000 1.223 325 P CA -0.069 63.190 63.100 0.265 0.000 0.784 325 P CB 0.893 32.785 31.700 0.320 0.000 0.923 326 T N -1.424 113.265 114.554 0.226 0.000 2.907 326 T HA 0.627 4.977 4.350 -0.001 0.000 0.292 326 T C -2.935 171.579 174.700 -0.310 0.000 1.043 326 T CA -2.712 59.392 62.100 0.007 0.000 1.003 326 T CB 1.168 70.031 68.868 -0.008 0.000 1.084 326 T HN 0.104 nan 8.240 nan 0.000 0.483 327 P HA 0.209 nan 4.420 nan 0.000 0.272 327 P C 1.345 178.267 177.300 -0.630 0.000 1.223 327 P CA -0.765 61.485 63.100 -1.417 0.000 0.784 327 P CB 0.455 31.404 31.700 -1.252 0.000 0.923 328 L N 1.604 122.526 121.223 -0.501 0.000 2.043 328 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 328 L C 1.218 178.000 176.870 -0.148 0.000 1.075 328 L CA 2.313 57.038 54.840 -0.192 0.000 0.752 328 L CB -1.970 40.035 42.059 -0.090 0.000 0.891 328 L HN 0.600 nan 8.230 nan 0.000 0.432 329 N N -0.746 117.844 118.700 -0.183 0.000 2.843 329 N HA 0.002 4.742 4.740 -0.001 0.000 0.284 329 N C -0.360 175.072 175.510 -0.131 0.000 1.274 329 N CA -0.089 52.887 53.050 -0.123 0.000 1.045 329 N CB -0.068 38.357 38.487 -0.103 0.000 1.370 329 N HN 0.026 nan 8.380 nan 0.000 0.525 330 T N 0.107 114.588 114.554 -0.123 0.000 2.744 330 T HA 0.113 4.462 4.350 -0.001 0.000 0.291 330 T C 1.283 175.948 174.700 -0.058 0.000 0.957 330 T CA -0.714 61.310 62.100 -0.126 0.000 1.002 330 T CB 1.517 70.290 68.868 -0.159 0.000 0.919 330 T HN 0.492 nan 8.240 nan 0.000 0.468 331 S N 2.168 117.822 115.700 -0.076 0.000 2.486 331 S HA 0.467 4.937 4.470 -0.001 0.000 0.220 331 S C 0.995 175.579 174.600 -0.027 0.000 1.011 331 S CA 0.163 58.342 58.200 -0.036 0.000 0.921 331 S CB 0.248 63.422 63.200 -0.042 0.000 0.785 331 S HN 0.993 nan 8.310 nan 0.000 0.517 332 G N -0.445 108.293 108.800 -0.102 0.000 2.356 332 G HA2 0.482 4.441 3.960 -0.001 0.000 0.294 332 G HA3 0.482 4.441 3.960 -0.001 0.000 0.294 332 G C -2.128 172.605 174.900 -0.277 0.000 1.423 332 G CA -0.311 44.715 45.100 -0.122 0.000 0.806 332 G HN 0.521 nan 8.290 nan 0.000 0.527 333 V N 0.748 120.507 119.914 -0.257 0.000 2.777 333 V HA 0.551 4.671 4.120 -0.001 0.000 0.306 333 V C -1.128 174.884 176.094 -0.135 0.000 1.112 333 V CA -0.985 61.147 62.300 -0.279 0.000 0.917 333 V CB 1.919 33.457 31.823 -0.476 0.000 1.018 333 V HN 0.729 nan 8.190 nan 0.000 0.426 334 Q N 2.596 122.327 119.800 -0.116 0.000 2.245 334 Q HA 0.786 5.125 4.340 -0.001 0.000 0.256 334 Q C -0.912 175.034 176.000 -0.090 0.000 0.942 334 Q CA -0.497 55.258 55.803 -0.081 0.000 0.896 334 Q CB 2.632 31.329 28.738 -0.069 0.000 1.272 334 Q HN 0.521 nan 8.270 nan 0.000 0.442 335 V N 3.362 123.229 119.914 -0.078 0.000 2.733 335 V HA 0.524 4.643 4.120 -0.001 0.000 0.306 335 V C -0.699 175.333 176.094 -0.104 0.000 1.084 335 V CA -0.562 61.675 62.300 -0.105 0.000 0.905 335 V CB 2.423 34.183 31.823 -0.105 0.000 1.010 335 V HN 0.653 nan 8.190 nan 0.000 0.424 336 I N 4.467 124.956 120.570 -0.134 0.000 2.545 336 I HA 0.690 4.860 4.170 -0.001 0.000 0.292 336 I C -0.817 175.188 176.117 -0.186 0.000 1.040 336 I CA -0.492 60.736 61.300 -0.120 0.000 1.068 336 I CB 1.991 39.941 38.000 -0.083 0.000 1.251 336 I HN 0.855 nan 8.210 nan 0.000 0.424 337 C N 4.796 124.008 119.300 -0.147 0.000 2.642 337 C HA 0.422 4.881 4.460 -0.001 0.000 0.344 337 C C 0.819 175.819 174.990 0.016 0.000 1.110 337 C CA -0.907 58.023 59.018 -0.146 0.000 1.298 337 C CB 1.438 28.977 27.740 -0.335 0.000 1.827 337 C HN 0.771 nan 8.230 nan 0.000 0.467 338 M N 1.361 120.994 119.600 0.054 0.000 2.549 338 M HA 0.081 4.561 4.480 -0.001 0.000 0.260 338 M C 0.637 177.017 176.300 0.134 0.000 1.076 338 M CA 1.300 56.649 55.300 0.082 0.000 1.090 338 M CB -0.956 31.685 32.600 0.069 0.000 1.418 338 M HN 0.787 nan 8.290 nan 0.000 0.486 339 K N -0.800 119.741 120.400 0.234 0.000 2.435 339 K HA 0.575 4.894 4.320 -0.001 0.000 0.251 339 K C 0.311 177.132 176.600 0.367 0.000 0.954 339 K CA -0.137 56.298 56.287 0.246 0.000 0.820 339 K CB 2.319 34.948 32.500 0.216 0.000 1.292 339 K HN 0.175 nan 8.250 nan 0.000 0.436 340 G N 1.752 110.680 108.800 0.212 0.000 2.601 340 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.252 340 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.252 340 G C -1.228 173.826 174.900 0.256 0.000 1.294 340 G CA 0.086 45.302 45.100 0.193 0.000 0.912 340 G HN 0.632 nan 8.290 nan 0.000 0.574 341 K N -1.313 119.257 120.400 0.284 0.000 2.508 341 K HA 0.858 5.178 4.320 -0.001 0.000 0.260 341 K C -0.554 176.220 176.600 0.290 0.000 0.949 341 K CA -0.397 56.024 56.287 0.222 0.000 0.834 341 K CB 2.195 34.770 32.500 0.125 0.000 1.365 341 K HN 1.910 nan 8.250 nan 0.000 0.437 342 A N 1.887 124.808 122.820 0.168 0.000 2.422 342 A HA 0.695 5.014 4.320 -0.001 0.000 0.302 342 A C -1.482 176.154 177.584 0.087 0.000 1.041 342 A CA -0.908 51.212 52.037 0.137 0.000 0.708 342 A CB 1.288 20.280 19.000 -0.013 0.000 1.257 342 A HN 0.660 nan 8.150 nan 0.000 0.414 343 K N 1.055 121.516 120.400 0.101 0.000 2.468 343 K HA 0.333 4.653 4.320 -0.001 0.000 0.252 343 K C -1.839 174.846 176.600 0.141 0.000 0.932 343 K CA -0.706 55.637 56.287 0.094 0.000 0.794 343 K CB 2.504 35.041 32.500 0.062 0.000 1.241 343 K HN 0.659 nan 8.250 nan 0.000 0.428 344 Y N 3.864 124.166 120.300 0.004 0.000 2.393 344 Y HA 0.083 4.632 4.550 -0.001 0.000 0.338 344 Y C -0.517 175.386 175.900 0.004 0.000 1.029 344 Y CA -0.612 57.488 58.100 0.001 0.000 1.239 344 Y CB 0.547 38.999 38.460 -0.013 0.000 1.170 344 Y HN 0.337 nan 8.280 nan 0.000 0.515 345 K N 5.543 125.700 120.400 -0.405 0.000 2.404 345 K HA 0.665 4.984 4.320 -0.001 0.000 0.257 345 K C 0.447 176.585 176.600 -0.770 0.000 1.026 345 K CA -0.159 55.840 56.287 -0.479 0.000 0.951 345 K CB 1.392 33.774 32.500 -0.197 0.000 1.203 345 K HN 0.643 nan 8.250 nan 0.000 0.446 346 A N 2.774 125.018 122.820 -0.960 0.000 1.883 346 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 346 A C 2.165 179.580 177.584 -0.281 0.000 1.186 346 A CA 2.261 53.876 52.037 -0.705 0.000 0.624 346 A CB -0.677 18.125 19.000 -0.329 0.000 0.822 346 A HN 0.847 nan 8.150 nan 0.000 0.444 347 S N -1.374 114.203 115.700 -0.206 0.000 2.595 347 S HA -0.005 4.464 4.470 -0.001 0.000 0.235 347 S C 1.182 175.735 174.600 -0.078 0.000 0.974 347 S CA 1.331 59.468 58.200 -0.105 0.000 0.942 347 S CB -0.079 63.072 63.200 -0.082 0.000 0.766 347 S HN 0.666 nan 8.310 nan 0.000 0.536 348 E N 0.192 120.330 120.200 -0.103 0.000 2.571 348 E HA 0.198 4.547 4.350 -0.001 0.000 0.222 348 E C -0.556 176.045 176.600 0.002 0.000 0.904 348 E CA -0.225 56.149 56.400 -0.043 0.000 1.157 348 E CB 0.328 30.001 29.700 -0.046 0.000 1.158 348 E HN 0.364 nan 8.360 nan 0.000 0.540 349 N N 0.329 119.019 118.700 -0.017 0.000 2.758 349 N HA -0.187 4.553 4.740 -0.001 0.000 0.248 349 N C -1.215 174.409 175.510 0.190 0.000 1.076 349 N CA 1.114 54.230 53.050 0.110 0.000 0.696 349 N CB -1.209 37.340 38.487 0.103 0.000 0.979 349 N HN 0.225 nan 8.380 nan 0.000 0.550 350 A N -0.105 122.828 122.820 0.188 0.000 2.547 350 A HA 0.698 5.018 4.320 -0.001 0.000 0.297 350 A C -0.157 177.581 177.584 0.256 0.000 1.056 350 A CA -0.658 51.502 52.037 0.205 0.000 0.688 350 A CB 1.297 20.375 19.000 0.129 0.000 1.282 350 A HN 0.157 nan 8.150 nan 0.000 0.400 351 I N 1.976 122.696 120.570 0.249 0.000 2.371 351 I HA 0.340 4.509 4.170 -0.001 0.000 0.290 351 I C -0.478 175.740 176.117 0.168 0.000 1.028 351 I CA -0.484 60.943 61.300 0.211 0.000 1.345 351 I CB 1.373 39.451 38.000 0.129 0.000 1.407 351 I HN 0.297 nan 8.210 nan 0.000 0.501 352 V N 6.462 126.470 119.914 0.157 0.000 2.384 352 V HA 0.274 4.394 4.120 -0.001 0.000 0.287 352 V C -0.831 175.405 176.094 0.236 0.000 1.020 352 V CA -0.521 61.876 62.300 0.161 0.000 0.850 352 V CB 1.555 33.439 31.823 0.102 0.000 0.987 352 V HN 0.626 nan 8.190 nan 0.000 0.436 353 W N 6.177 127.490 121.300 0.022 0.000 2.417 353 W HA 0.604 5.264 4.660 -0.001 0.000 0.315 353 W C -0.531 175.989 176.519 0.001 0.000 1.045 353 W CA -1.643 55.711 57.345 0.014 0.000 1.221 353 W CB 1.302 30.770 29.460 0.014 0.000 1.309 353 W HN 0.415 nan 8.180 nan 0.000 0.453 354 K N 7.308 127.782 120.400 0.123 0.000 2.345 354 K HA 0.602 4.922 4.320 -0.001 0.000 0.255 354 K C -0.917 175.594 176.600 -0.149 0.000 0.934 354 K CA -0.770 55.478 56.287 -0.064 0.000 0.801 354 K CB 2.114 34.621 32.500 0.012 0.000 1.137 354 K HN 0.378 nan 8.250 nan 0.000 0.424 355 I N 2.405 122.830 120.570 -0.242 0.000 2.582 355 I HA 0.226 4.396 4.170 -0.001 0.000 0.292 355 I C 0.794 176.846 176.117 -0.109 0.000 1.066 355 I CA -0.762 60.419 61.300 -0.199 0.000 1.053 355 I CB 2.193 39.985 38.000 -0.347 0.000 1.241 355 I HN 0.518 nan 8.210 nan 0.000 0.421 356 K N 3.785 124.156 120.400 -0.049 0.000 2.044 356 K HA 0.082 4.401 4.320 -0.001 0.000 0.204 356 K C 0.191 176.789 176.600 -0.004 0.000 1.049 356 K CA 1.191 57.466 56.287 -0.020 0.000 0.945 356 K CB 0.327 32.827 32.500 -0.001 0.000 0.724 356 K HN 0.649 nan 8.250 nan 0.000 0.440 357 R N -0.985 119.520 120.500 0.010 0.000 2.680 357 R HA 0.460 4.799 4.340 -0.001 0.000 0.269 357 R C -1.528 174.810 176.300 0.063 0.000 1.026 357 R CA -0.876 55.253 56.100 0.048 0.000 0.889 357 R CB 1.158 31.489 30.300 0.053 0.000 1.241 357 R HN -0.011 nan 8.270 nan 0.000 0.463 358 M N 2.120 121.796 119.600 0.126 0.000 2.284 358 M HA 0.545 5.025 4.480 -0.001 0.000 0.281 358 M C -1.474 174.934 176.300 0.179 0.000 1.083 358 M CA -0.445 54.935 55.300 0.134 0.000 0.965 358 M CB 2.454 35.148 32.600 0.157 0.000 1.717 358 M HN 1.002 nan 8.290 nan 0.000 0.479 359 A N 2.911 125.784 122.820 0.088 0.000 2.332 359 A HA 0.703 5.023 4.320 -0.001 0.000 0.258 359 A C 0.494 177.967 177.584 -0.185 0.000 1.087 359 A CA 0.112 52.187 52.037 0.064 0.000 0.802 359 A CB 0.195 19.209 19.000 0.024 0.000 1.042 359 A HN 0.992 nan 8.150 nan 0.000 0.489 360 G N -0.172 108.398 108.800 -0.383 0.000 2.594 360 G HA2 0.451 4.411 3.960 -0.001 0.000 0.243 360 G HA3 0.451 4.411 3.960 -0.001 0.000 0.243 360 G C 0.430 174.982 174.900 -0.580 0.000 1.229 360 G CA 0.062 44.436 45.100 -1.211 0.000 0.843 360 G HN 1.066 nan 8.290 nan 0.000 0.578 361 M N -0.935 118.319 119.600 -0.576 0.000 2.732 361 M HA -0.126 4.354 4.480 -0.001 0.000 0.207 361 M C 0.178 176.354 176.300 -0.206 0.000 0.513 361 M CA 1.097 56.216 55.300 -0.300 0.000 0.652 361 M CB -2.384 30.094 32.600 -0.203 0.000 2.410 361 M HN 0.659 nan 8.290 nan 0.000 0.660 362 K N 0.564 120.834 120.400 -0.218 0.000 2.346 362 K HA 0.775 5.095 4.320 -0.001 0.000 0.238 362 K C 0.257 176.824 176.600 -0.055 0.000 1.039 362 K CA -0.810 55.415 56.287 -0.103 0.000 0.861 362 K CB 2.584 35.042 32.500 -0.071 0.000 1.278 362 K HN 0.359 nan 8.250 nan 0.000 0.460 363 E N -0.266 119.936 120.200 0.003 0.000 2.366 363 E HA 0.499 4.848 4.350 -0.001 0.000 0.278 363 E C -1.492 175.164 176.600 0.094 0.000 0.923 363 E CA -0.862 55.569 56.400 0.052 0.000 0.761 363 E CB 2.057 31.784 29.700 0.044 0.000 1.231 363 E HN 0.298 nan 8.360 nan 0.000 0.443 364 S N 1.010 116.803 115.700 0.155 0.000 2.541 364 S HA 0.312 4.781 4.470 -0.001 0.000 0.280 364 S C -1.270 173.532 174.600 0.337 0.000 1.112 364 S CA -0.920 57.428 58.200 0.246 0.000 0.925 364 S CB 1.681 65.054 63.200 0.289 0.000 1.067 364 S HN 0.614 nan 8.310 nan 0.000 0.479 365 Q N 1.493 121.445 119.800 0.252 0.000 2.245 365 Q HA 0.794 5.134 4.340 -0.001 0.000 0.256 365 Q C -0.929 174.999 176.000 -0.119 0.000 0.942 365 Q CA -0.593 55.272 55.803 0.104 0.000 0.896 365 Q CB 1.529 30.284 28.738 0.027 0.000 1.272 365 Q HN 0.680 nan 8.270 nan 0.000 0.442 366 I N 1.464 121.822 120.570 -0.352 0.000 2.545 366 I HA 0.499 4.669 4.170 -0.001 0.000 0.292 366 I C -1.319 174.606 176.117 -0.319 0.000 1.040 366 I CA -0.727 60.187 61.300 -0.644 0.000 1.068 366 I CB 2.264 39.463 38.000 -1.335 0.000 1.251 366 I HN 0.801 nan 8.210 nan 0.000 0.424 367 S N 5.872 121.413 115.700 -0.265 0.000 2.478 367 S HA 0.845 5.315 4.470 -0.001 0.000 0.312 367 S C -0.664 173.842 174.600 -0.156 0.000 1.094 367 S CA -0.581 57.523 58.200 -0.161 0.000 1.081 367 S CB 1.684 64.817 63.200 -0.112 0.000 1.007 367 S HN 0.721 nan 8.310 nan 0.000 0.475 368 A N 2.532 125.278 122.820 -0.122 0.000 2.401 368 A HA 0.768 5.088 4.320 -0.001 0.000 0.310 368 A C -0.855 176.673 177.584 -0.093 0.000 1.075 368 A CA -0.687 51.282 52.037 -0.113 0.000 0.746 368 A CB 1.277 20.210 19.000 -0.111 0.000 1.277 368 A HN 0.724 nan 8.150 nan 0.000 0.425 369 E N 1.679 121.819 120.200 -0.099 0.000 2.185 369 E HA 0.513 4.862 4.350 -0.001 0.000 0.261 369 E C -1.319 175.208 176.600 -0.123 0.000 0.879 369 E CA -0.305 56.040 56.400 -0.092 0.000 0.756 369 E CB 1.112 30.766 29.700 -0.077 0.000 1.152 369 E HN 0.603 nan 8.360 nan 0.000 0.416 370 I N 3.709 124.203 120.570 -0.127 0.000 2.312 370 I HA 0.209 4.378 4.170 -0.001 0.000 0.290 370 I C -0.190 175.838 176.117 -0.148 0.000 1.008 370 I CA -0.506 60.689 61.300 -0.175 0.000 1.226 370 I CB 1.280 39.171 38.000 -0.182 0.000 1.371 370 I HN 0.376 nan 8.210 nan 0.000 0.468 371 E N 7.043 127.149 120.200 -0.157 0.000 2.200 371 E HA 0.511 4.860 4.350 -0.001 0.000 0.283 371 E C -1.031 175.498 176.600 -0.118 0.000 1.015 371 E CA -0.484 55.847 56.400 -0.116 0.000 0.819 371 E CB 1.529 31.172 29.700 -0.096 0.000 1.081 371 E HN 0.443 nan 8.360 nan 0.000 0.397 372 L N 3.624 124.788 121.223 -0.097 0.000 2.325 372 L HA 0.440 4.780 4.340 -0.001 0.000 0.278 372 L C -0.217 176.611 176.870 -0.070 0.000 1.023 372 L CA -0.859 53.923 54.840 -0.097 0.000 0.811 372 L CB 0.711 42.712 42.059 -0.097 0.000 1.249 372 L HN 0.333 nan 8.230 nan 0.000 0.431 373 L N 2.367 123.549 121.223 -0.067 0.000 2.439 373 L HA 0.398 4.737 4.340 -0.001 0.000 0.261 373 L C -2.021 174.824 176.870 -0.042 0.000 1.153 373 L CA -1.772 53.040 54.840 -0.048 0.000 0.808 373 L CB 0.356 42.390 42.059 -0.042 0.000 1.126 373 L HN 0.321 nan 8.230 nan 0.000 0.460 374 P HA 0.120 nan 4.420 nan 0.000 0.267 374 P C -0.581 176.706 177.300 -0.022 0.000 1.200 374 P CA 0.036 63.122 63.100 -0.023 0.000 0.772 374 P CB 0.863 32.553 31.700 -0.017 0.000 0.855 375 T N 0.755 115.299 114.554 -0.016 0.000 2.762 375 T HA 0.219 4.569 4.350 -0.001 0.000 0.301 375 T C -0.833 173.867 174.700 -0.000 0.000 1.299 375 T CA -0.770 61.324 62.100 -0.011 0.000 1.005 375 T CB 0.619 69.476 68.868 -0.019 0.000 1.377 375 T HN 0.273 nan 8.240 nan 0.000 0.504 376 N N 2.182 120.886 118.700 0.006 0.000 2.399 376 N HA -0.031 4.709 4.740 -0.001 0.000 0.284 376 N C 0.432 175.953 175.510 0.018 0.000 1.283 376 N CA 0.122 53.179 53.050 0.013 0.000 0.972 376 N CB 0.513 39.011 38.487 0.018 0.000 1.328 376 N HN 0.537 nan 8.380 nan 0.000 0.486 377 D N 2.720 123.129 120.400 0.015 0.000 2.411 377 D HA -0.156 4.483 4.640 -0.001 0.000 0.226 377 D C 1.029 177.343 176.300 0.023 0.000 0.988 377 D CA 1.014 55.024 54.000 0.017 0.000 0.938 377 D CB 0.240 41.047 40.800 0.012 0.000 0.883 377 D HN 0.458 nan 8.370 nan 0.000 0.525 378 K N 0.728 121.143 120.400 0.025 0.000 1.997 378 K HA -0.028 4.292 4.320 -0.001 0.000 0.219 378 K C 0.764 177.385 176.600 0.034 0.000 1.023 378 K CA 0.538 56.841 56.287 0.026 0.000 1.003 378 K CB -0.023 32.490 32.500 0.023 0.000 0.842 378 K HN 0.043 nan 8.250 nan 0.000 0.445 379 K N 2.789 123.213 120.400 0.041 0.000 2.412 379 K HA 0.027 4.346 4.320 -0.001 0.000 0.281 379 K C -0.351 176.294 176.600 0.075 0.000 1.027 379 K CA 0.137 56.455 56.287 0.051 0.000 0.989 379 K CB 0.425 32.956 32.500 0.052 0.000 0.935 379 K HN 0.020 nan 8.250 nan 0.000 0.475 380 K N 1.882 122.329 120.400 0.079 0.000 2.233 380 K HA 0.061 4.381 4.320 -0.001 0.000 0.239 380 K C 0.178 176.903 176.600 0.208 0.000 1.064 380 K CA -0.475 55.884 56.287 0.120 0.000 0.884 380 K CB 0.202 32.758 32.500 0.093 0.000 1.166 380 K HN 0.849 nan 8.250 nan 0.000 0.512 381 W N 0.974 122.276 121.300 0.004 0.000 2.485 381 W HA 0.222 4.882 4.660 -0.001 0.000 0.315 381 W C -0.613 175.911 176.519 0.008 0.000 1.304 381 W CA -0.745 56.603 57.345 0.006 0.000 1.345 381 W CB 0.374 29.837 29.460 0.005 0.000 1.368 381 W HN 0.491 nan 8.180 nan 0.000 0.497 382 A N 7.875 130.541 122.820 -0.257 0.000 2.797 382 A HA 0.185 4.504 4.320 -0.001 0.000 0.296 382 A C 0.401 177.409 177.584 -0.959 0.000 1.580 382 A CA -0.335 51.435 52.037 -0.445 0.000 1.277 382 A CB -0.166 18.680 19.000 -0.257 0.000 1.101 382 A HN 0.689 nan 8.150 nan 0.000 0.562 383 R N 2.799 122.757 120.500 -0.904 0.000 2.446 383 R HA 0.180 4.519 4.340 -0.001 0.000 0.314 383 R C -2.442 173.542 176.300 -0.526 0.000 1.003 383 R CA -1.007 54.523 56.100 -0.951 0.000 1.018 383 R CB -0.226 29.823 30.300 -0.419 0.000 0.945 383 R HN 0.418 nan 8.270 nan 0.000 0.419 384 P HA 0.128 nan 4.420 nan 0.000 0.272 384 P C -2.300 174.954 177.300 -0.076 0.000 1.230 384 P CA -1.272 61.721 63.100 -0.179 0.000 0.788 384 P CB 0.021 31.682 31.700 -0.065 0.000 0.949 385 P HA 0.199 nan 4.420 nan 0.000 0.274 385 P C -0.260 177.066 177.300 0.044 0.000 1.246 385 P CA -0.079 63.020 63.100 -0.001 0.000 0.795 385 P CB 0.599 32.298 31.700 -0.001 0.000 1.006 386 I N 0.692 121.300 120.570 0.064 0.000 2.471 386 I HA 0.086 4.256 4.170 -0.001 0.000 0.286 386 I C 1.200 177.380 176.117 0.106 0.000 1.079 386 I CA 0.336 61.694 61.300 0.096 0.000 1.398 386 I CB 0.503 38.569 38.000 0.110 0.000 1.403 386 I HN 0.285 nan 8.210 nan 0.000 0.530 387 S N 7.201 122.967 115.700 0.111 0.000 2.593 387 S HA 0.742 5.211 4.470 -0.001 0.000 0.297 387 S C -0.603 174.072 174.600 0.124 0.000 1.112 387 S CA -0.715 57.553 58.200 0.112 0.000 1.043 387 S CB 1.130 64.379 63.200 0.081 0.000 1.054 387 S HN 0.586 nan 8.310 nan 0.000 0.516 388 M N 3.651 123.340 119.600 0.149 0.000 2.446 388 M HA 0.532 5.011 4.480 -0.001 0.000 0.294 388 M C -1.854 174.443 176.300 -0.004 0.000 1.158 388 M CA -0.566 54.797 55.300 0.105 0.000 0.899 388 M CB 1.732 34.454 32.600 0.204 0.000 1.687 388 M HN 0.588 nan 8.290 nan 0.000 0.455 389 N N 3.249 121.898 118.700 -0.085 0.000 2.240 389 N HA 0.824 5.563 4.740 -0.001 0.000 0.302 389 N C -1.697 173.701 175.510 -0.186 0.000 1.106 389 N CA -0.031 52.876 53.050 -0.237 0.000 0.778 389 N CB 2.016 40.390 38.487 -0.189 0.000 1.431 389 N HN 0.654 nan 8.380 nan 0.000 0.479 390 F N -1.546 118.259 119.950 -0.243 0.000 2.858 390 F HA 0.594 5.121 4.527 -0.001 0.000 0.319 390 F C -1.151 174.556 175.800 -0.154 0.000 1.166 390 F CA -0.971 56.901 58.000 -0.213 0.000 0.899 390 F CB 1.512 40.365 39.000 -0.245 0.000 1.332 390 F HN 0.272 nan 8.300 nan 0.000 0.461 391 E N 1.148 121.457 120.200 0.182 0.000 2.321 391 E HA 0.666 5.015 4.350 -0.001 0.000 0.278 391 E C -1.930 174.701 176.600 0.051 0.000 0.902 391 E CA -1.028 55.389 56.400 0.029 0.000 0.758 391 E CB 2.946 32.620 29.700 -0.043 0.000 1.213 391 E HN 0.923 nan 8.360 nan 0.000 0.426 392 V N 0.924 120.774 119.914 -0.107 0.000 2.925 392 V HA 0.673 4.793 4.120 -0.001 0.000 0.311 392 V C -2.627 173.278 176.094 -0.315 0.000 1.104 392 V CA -2.171 59.933 62.300 -0.326 0.000 0.954 392 V CB 1.801 33.154 31.823 -0.784 0.000 1.022 392 V HN 0.591 nan 8.190 nan 0.000 0.427 393 P HA 0.362 nan 4.420 nan 0.000 0.214 393 P C -0.919 176.481 177.300 0.167 0.000 1.807 393 P CA 0.199 63.315 63.100 0.028 0.000 0.921 393 P CB -1.099 30.656 31.700 0.091 0.000 1.835 394 F N -2.817 117.126 119.950 -0.010 0.000 2.744 394 F HA 0.686 5.213 4.527 -0.001 0.000 0.311 394 F C -1.513 174.264 175.800 -0.039 0.000 1.144 394 F CA -2.080 55.870 58.000 -0.084 0.000 0.938 394 F CB 0.376 39.264 39.000 -0.186 0.000 1.292 394 F HN -0.089 nan 8.300 nan 0.000 0.444 395 A N 2.530 125.434 122.820 0.141 0.000 2.444 395 A HA 0.565 4.884 4.320 -0.001 0.000 0.273 395 A C -2.141 175.602 177.584 0.266 0.000 1.136 395 A CA -1.243 50.890 52.037 0.160 0.000 0.799 395 A CB -0.215 18.883 19.000 0.162 0.000 1.081 395 A HN 0.629 nan 8.150 nan 0.000 0.509 396 P HA -0.124 nan 4.420 nan 0.000 0.226 396 P C 1.604 179.027 177.300 0.205 0.000 1.153 396 P CA 1.561 64.806 63.100 0.242 0.000 0.777 396 P CB 0.181 31.965 31.700 0.139 0.000 0.794 397 S N -1.380 114.428 115.700 0.180 0.000 2.447 397 S HA 0.063 4.532 4.470 -0.001 0.000 0.233 397 S C 1.793 176.456 174.600 0.105 0.000 1.006 397 S CA 1.042 59.336 58.200 0.157 0.000 0.957 397 S CB -1.405 61.924 63.200 0.215 0.000 0.773 397 S HN 0.273 nan 8.310 nan 0.000 0.507 398 G N 0.707 109.566 108.800 0.099 0.000 2.159 398 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.227 398 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.227 398 G C -0.085 174.805 174.900 -0.017 0.000 0.986 398 G CA 0.062 45.179 45.100 0.027 0.000 0.651 398 G HN 0.730 nan 8.290 nan 0.000 0.523 399 L N 0.737 121.964 121.223 0.006 0.000 2.453 399 L HA 0.573 4.912 4.340 -0.001 0.000 0.272 399 L C -0.210 176.640 176.870 -0.034 0.000 1.182 399 L CA -0.060 54.769 54.840 -0.019 0.000 0.858 399 L CB 0.398 42.452 42.059 -0.009 0.000 1.120 399 L HN -0.036 nan 8.230 nan 0.000 0.474 400 K N 4.443 124.830 120.400 -0.022 0.000 2.427 400 K HA 0.363 4.682 4.320 -0.001 0.000 0.252 400 K C -1.219 175.427 176.600 0.078 0.000 0.931 400 K CA -0.698 55.607 56.287 0.030 0.000 0.793 400 K CB 2.310 34.789 32.500 -0.034 0.000 1.211 400 K HN 0.404 nan 8.250 nan 0.000 0.426 401 V N 4.783 124.836 119.914 0.232 0.000 2.470 401 V HA 0.100 4.219 4.120 -0.001 0.000 0.276 401 V C 1.603 177.697 176.094 0.001 0.000 1.040 401 V CA -0.015 62.346 62.300 0.101 0.000 1.008 401 V CB 0.679 32.661 31.823 0.265 0.000 0.990 401 V HN 0.555 nan 8.190 nan 0.000 0.477 402 R N 3.626 124.012 120.500 -0.190 0.000 2.100 402 R HA 0.120 4.460 4.340 -0.001 0.000 0.220 402 R C -0.093 176.218 176.300 0.018 0.000 1.091 402 R CA 0.901 56.930 56.100 -0.118 0.000 0.986 402 R CB 0.129 30.308 30.300 -0.201 0.000 0.888 402 R HN 0.846 nan 8.270 nan 0.000 0.444 403 Y N -3.276 117.029 120.300 0.009 0.000 2.687 403 Y HA 0.539 5.089 4.550 -0.001 0.000 0.338 403 Y C -1.722 174.239 175.900 0.103 0.000 1.189 403 Y CA -1.579 56.541 58.100 0.033 0.000 1.097 403 Y CB 0.737 39.200 38.460 0.005 0.000 1.342 403 Y HN -0.166 nan 8.280 nan 0.000 0.461 404 L N 3.170 124.598 121.223 0.341 0.000 2.406 404 L HA 0.655 4.995 4.340 -0.001 0.000 0.272 404 L C -1.501 175.445 176.870 0.126 0.000 0.980 404 L CA -0.678 54.351 54.840 0.315 0.000 0.831 404 L CB 1.674 43.884 42.059 0.251 0.000 1.253 404 L HN 0.803 nan 8.230 nan 0.000 0.406 405 K N 4.260 124.695 120.400 0.059 0.000 2.244 405 K HA 0.632 4.951 4.320 -0.001 0.000 0.260 405 K C -1.280 175.010 176.600 -0.517 0.000 0.951 405 K CA -0.715 55.396 56.287 -0.293 0.000 0.826 405 K CB 2.595 34.916 32.500 -0.298 0.000 1.108 405 K HN 0.297 nan 8.250 nan 0.000 0.433 406 V N 4.115 123.606 119.914 -0.704 0.000 2.459 406 V HA 0.506 4.625 4.120 -0.001 0.000 0.295 406 V C -1.023 174.525 176.094 -0.910 0.000 1.029 406 V CA -0.780 61.173 62.300 -0.579 0.000 0.874 406 V CB 0.741 32.426 31.823 -0.231 0.000 0.985 406 V HN 0.545 nan 8.190 nan 0.000 0.438 407 F N 2.366 122.235 119.950 -0.135 0.000 2.536 407 F HA 0.566 5.093 4.527 -0.000 0.000 0.322 407 F C 0.154 175.850 175.800 -0.173 0.000 1.144 407 F CA -0.651 57.249 58.000 -0.166 0.000 0.924 407 F CB 1.988 40.913 39.000 -0.125 0.000 1.181 407 F HN 0.315 nan 8.300 nan 0.000 0.438 408 E N 5.404 125.537 120.200 -0.112 0.000 2.437 408 E HA 0.281 4.631 4.350 -0.001 0.000 0.238 408 E C -1.971 174.566 176.600 -0.104 0.000 0.969 408 E CA -2.141 54.180 56.400 -0.131 0.000 0.759 408 E CB 1.587 31.122 29.700 -0.274 0.000 1.283 408 E HN 0.229 nan 8.360 nan 0.000 0.416 409 P HA -0.192 nan 4.420 nan 0.000 0.216 409 P C 0.892 178.174 177.300 -0.029 0.000 1.150 409 P CA 1.166 64.249 63.100 -0.028 0.000 0.843 409 P CB 0.689 32.376 31.700 -0.022 0.000 0.787 410 K N -0.451 119.938 120.400 -0.018 0.000 1.980 410 K HA 0.003 4.322 4.320 -0.001 0.000 0.208 410 K C 1.321 177.927 176.600 0.011 0.000 1.043 410 K CA 0.607 56.895 56.287 0.001 0.000 0.938 410 K CB -0.628 31.882 32.500 0.015 0.000 0.724 410 K HN 0.140 nan 8.250 nan 0.000 0.438 411 L N 2.414 123.653 121.223 0.026 0.000 2.464 411 L HA -0.012 4.328 4.340 -0.001 0.000 0.264 411 L C 1.355 178.273 176.870 0.080 0.000 1.199 411 L CA -0.540 54.359 54.840 0.099 0.000 0.818 411 L CB 0.161 42.377 42.059 0.261 0.000 1.102 411 L HN 0.290 nan 8.230 nan 0.000 0.473 412 N N 0.709 119.492 118.700 0.137 0.000 2.272 412 N HA -0.224 4.515 4.740 -0.001 0.000 0.185 412 N C 0.229 175.825 175.510 0.143 0.000 1.014 412 N CA 1.099 54.218 53.050 0.115 0.000 0.870 412 N CB -0.707 37.847 38.487 0.112 0.000 0.975 412 N HN 0.614 nan 8.380 nan 0.000 0.433 413 Y N -0.028 120.302 120.300 0.051 0.000 2.301 413 Y HA 0.572 5.121 4.550 -0.000 0.000 0.328 413 Y C 0.396 176.334 175.900 0.064 0.000 1.242 413 Y CA -1.073 57.061 58.100 0.057 0.000 1.323 413 Y CB 0.818 39.307 38.460 0.050 0.000 1.266 413 Y HN 0.120 nan 8.280 nan 0.000 0.527 414 S N 0.674 116.396 115.700 0.037 0.000 2.810 414 S HA 0.216 4.685 4.470 -0.001 0.000 0.315 414 S C 0.294 174.849 174.600 -0.075 0.000 1.138 414 S CA -0.175 57.986 58.200 -0.066 0.000 0.889 414 S CB 1.308 64.598 63.200 0.150 0.000 1.236 414 S HN 0.894 nan 8.310 nan 0.000 0.548 415 D N 0.192 120.389 120.400 -0.338 0.000 2.172 415 D HA -0.228 4.411 4.640 -0.001 0.000 0.196 415 D C 1.302 177.384 176.300 -0.365 0.000 0.999 415 D CA 2.254 55.967 54.000 -0.479 0.000 0.856 415 D CB -0.316 40.053 40.800 -0.717 0.000 0.934 415 D HN 0.742 nan 8.370 nan 0.000 0.453 416 H N -0.907 118.141 119.070 -0.036 0.000 2.547 416 H HA 0.130 4.686 4.556 -0.001 0.000 0.272 416 H C 1.015 176.339 175.328 -0.006 0.000 0.989 416 H CA 0.962 56.994 56.048 -0.026 0.000 1.214 416 H CB -0.043 29.709 29.762 -0.015 0.000 1.389 416 H HN 0.206 nan 8.280 nan 0.000 0.577 417 D N 0.526 121.017 120.400 0.152 0.000 2.333 417 D HA 0.008 4.648 4.640 -0.001 0.000 0.208 417 D C 0.280 176.618 176.300 0.064 0.000 0.984 417 D CA 0.259 54.336 54.000 0.128 0.000 0.873 417 D CB 0.312 41.236 40.800 0.207 0.000 0.935 417 D HN 0.150 nan 8.370 nan 0.000 0.521 418 V N 2.070 122.006 119.914 0.037 0.000 2.530 418 V HA 0.129 4.248 4.120 -0.001 0.000 0.282 418 V C 0.593 176.626 176.094 -0.101 0.000 1.048 418 V CA -0.376 61.913 62.300 -0.017 0.000 0.997 418 V CB 1.327 33.139 31.823 -0.018 0.000 0.987 418 V HN -0.071 nan 8.190 nan 0.000 0.477 419 I N 5.481 125.970 120.570 -0.136 0.000 2.331 419 I HA 0.412 4.582 4.170 -0.001 0.000 0.292 419 I C 0.095 175.957 176.117 -0.426 0.000 0.998 419 I CA -0.218 60.916 61.300 -0.276 0.000 1.267 419 I CB 0.908 38.794 38.000 -0.189 0.000 1.386 419 I HN 0.522 nan 8.210 nan 0.000 0.476 420 K N 5.656 125.688 120.400 -0.613 0.000 2.345 420 K HA 0.561 4.881 4.320 -0.001 0.000 0.255 420 K C -1.709 174.477 176.600 -0.689 0.000 0.934 420 K CA -0.544 55.442 56.287 -0.502 0.000 0.801 420 K CB 1.753 34.100 32.500 -0.255 0.000 1.137 420 K HN 0.368 nan 8.250 nan 0.000 0.424 421 W N 1.514 122.683 121.300 -0.220 0.000 2.882 421 W HA 0.681 5.341 4.660 -0.000 0.000 0.345 421 W C -0.832 175.655 176.519 -0.054 0.000 1.125 421 W CA -0.988 56.291 57.345 -0.110 0.000 1.167 421 W CB 1.428 30.841 29.460 -0.079 0.000 1.431 421 W HN 0.176 nan 8.180 nan 0.000 0.543 422 V N 2.725 122.766 119.914 0.212 0.000 2.971 422 V HA 0.784 4.904 4.120 -0.001 0.000 0.309 422 V C -1.136 174.933 176.094 -0.042 0.000 1.130 422 V CA -1.216 61.087 62.300 0.005 0.000 0.964 422 V CB 1.952 33.715 31.823 -0.100 0.000 1.029 422 V HN 0.684 nan 8.190 nan 0.000 0.427 423 R N 4.222 124.604 120.500 -0.196 0.000 2.604 423 R HA 0.573 4.913 4.340 -0.001 0.000 0.281 423 R C -2.351 173.761 176.300 -0.314 0.000 1.020 423 R CA -0.732 55.271 56.100 -0.162 0.000 0.899 423 R CB 1.625 31.910 30.300 -0.024 0.000 1.205 423 R HN 0.585 nan 8.270 nan 0.000 0.450 424 Y N 2.827 123.164 120.300 0.063 0.000 2.331 424 Y HA 0.488 5.038 4.550 -0.001 0.000 0.338 424 Y C -0.262 175.631 175.900 -0.012 0.000 0.992 424 Y CA -0.980 57.147 58.100 0.043 0.000 1.121 424 Y CB 1.739 40.249 38.460 0.083 0.000 1.184 424 Y HN 0.449 nan 8.280 nan 0.000 0.469 425 I N 2.965 123.586 120.570 0.086 0.000 2.448 425 I HA 0.452 4.622 4.170 -0.001 0.000 0.281 425 I C 0.330 176.411 176.117 -0.060 0.000 1.027 425 I CA -0.338 60.953 61.300 -0.014 0.000 1.111 425 I CB 1.757 39.733 38.000 -0.042 0.000 1.236 425 I HN 0.760 nan 8.210 nan 0.000 0.452 426 G N 6.457 115.165 108.800 -0.153 0.000 2.329 426 G HA2 0.641 4.601 3.960 -0.001 0.000 0.309 426 G HA3 0.641 4.601 3.960 -0.001 0.000 0.309 426 G C -0.385 174.407 174.900 -0.180 0.000 1.110 426 G CA -0.631 44.358 45.100 -0.184 0.000 0.923 426 G HN 0.604 nan 8.290 nan 0.000 0.430 427 R N 1.330 121.709 120.500 -0.203 0.000 2.740 427 R HA 0.628 4.967 4.340 -0.001 0.000 0.282 427 R C 0.045 176.061 176.300 -0.474 0.000 0.969 427 R CA -0.582 55.316 56.100 -0.336 0.000 0.918 427 R CB 1.394 31.541 30.300 -0.255 0.000 1.175 427 R HN 0.480 nan 8.270 nan 0.000 0.464 428 S N 1.090 116.226 115.700 -0.940 0.000 2.552 428 S HA 0.191 4.660 4.470 -0.001 0.000 0.289 428 S C 0.689 175.069 174.600 -0.366 0.000 1.304 428 S CA -0.120 57.574 58.200 -0.844 0.000 1.063 428 S CB 1.175 63.624 63.200 -1.252 0.000 0.848 428 S HN 0.809 nan 8.310 nan 0.000 0.499 429 G N 2.162 110.856 108.800 -0.177 0.000 3.380 429 G HA2 0.397 4.356 3.960 -0.001 0.000 0.188 429 G HA3 0.397 4.356 3.960 -0.001 0.000 0.188 429 G C 0.001 174.871 174.900 -0.051 0.000 1.892 429 G CA -0.932 44.101 45.100 -0.112 0.000 0.912 429 G HN 0.776 nan 8.290 nan 0.000 0.609 430 I N 0.488 121.051 120.570 -0.012 0.000 2.396 430 I HA 0.266 4.436 4.170 -0.001 0.000 0.289 430 I C -1.277 174.901 176.117 0.102 0.000 1.056 430 I CA -0.025 61.294 61.300 0.031 0.000 1.365 430 I CB 0.726 38.735 38.000 0.015 0.000 1.407 430 I HN 0.291 nan 8.210 nan 0.000 0.509 431 Y N 6.374 126.668 120.300 -0.010 0.000 2.541 431 Y HA 0.343 4.892 4.550 -0.001 0.000 0.350 431 Y C -0.583 175.356 175.900 0.065 0.000 1.075 431 Y CA -0.500 57.630 58.100 0.050 0.000 1.302 431 Y CB 0.738 39.261 38.460 0.106 0.000 1.094 431 Y HN 0.567 nan 8.280 nan 0.000 0.579 432 E N 1.916 122.124 120.200 0.013 0.000 2.277 432 E HA 0.588 4.938 4.350 -0.001 0.000 0.266 432 E C -1.019 175.575 176.600 -0.011 0.000 0.901 432 E CA -1.252 55.170 56.400 0.036 0.000 0.782 432 E CB 2.316 32.030 29.700 0.023 0.000 1.228 432 E HN 0.249 nan 8.360 nan 0.000 0.424 433 T N 1.998 116.570 114.554 0.030 0.000 2.864 433 T HA 0.291 4.641 4.350 -0.001 0.000 0.299 433 T C -0.167 174.544 174.700 0.018 0.000 1.011 433 T CA -0.748 61.364 62.100 0.019 0.000 0.975 433 T CB 0.711 69.609 68.868 0.050 0.000 0.962 433 T HN 0.248 nan 8.240 nan 0.000 0.448 434 R N 1.250 121.749 120.500 -0.002 0.000 2.811 434 R HA 0.494 4.834 4.340 -0.001 0.000 0.265 434 R C 0.409 176.709 176.300 -0.000 0.000 1.026 434 R CA -0.226 55.867 56.100 -0.012 0.000 1.142 434 R CB 0.113 30.398 30.300 -0.024 0.000 1.027 434 R HN 0.876 nan 8.270 nan 0.000 0.465 435 C N 0.000 119.295 119.300 -0.009 0.000 2.653 435 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 435 C CA 0.000 59.022 59.018 0.006 0.000 1.963 435 C CB 0.000 27.758 27.740 0.030 0.000 2.134 435 C HN 0.000 nan 8.230 nan 0.000 0.568