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 2wiy_1_A DATA FIRST_RESID 159 DATA SEQUENCE MTAASIDREL VPWSDPEFRN NPYPWYRRLQ QDHPVHKLED GTYLVSRYAD DATA SEQUENCE VSHFAKLPIM SVEPGWADAG PWAVASDTAL GSDPPHHTVL RRQTNKWFTP DATA SEQUENCE KLVDGWVRTT RELVGDLLDG VEAGQVIEAR RDLAVVPTHV TMARVLQLPE DATA SEQUENCE DDADAVMEAM FEAMLMQSAE PADGDVDRAA VAFGYLSARV AEMLEDKRVN DATA SEQUENCE PGDGLADSLL DAARAGEITE SEAIATILVF YAVGHMAIGY LIASGIELFA DATA SEQUENCE RRPEVFTAFR NDESARAAII NEMVRMDPPQ LSFLRFPTED VEIGGVLIEA DATA SEQUENCE GSPIRFMIGA ANRDPEVFDD PDVFDHTRPP AASRNLSFGL GPHSCAGQII DATA SEQUENCE SRAEATTVFA VLAERYERIE LAEEPTVAHN DFARRYRKLP IVLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 159 M C 0.000 176.289 176.300 -0.019 0.000 1.140 159 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 159 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 160 T N -1.395 113.145 114.554 -0.024 0.000 2.907 160 T HA 0.813 5.167 4.350 0.008 0.000 0.290 160 T C 0.810 175.492 174.700 -0.030 0.000 1.066 160 T CA -0.210 61.874 62.100 -0.026 0.000 1.012 160 T CB 1.805 70.657 68.868 -0.027 0.000 1.184 160 T HN 0.753 nan 8.240 nan 0.000 0.522 161 A N 0.805 123.606 122.820 -0.032 0.000 1.948 161 A HA 0.126 4.451 4.320 0.008 0.000 0.220 161 A C 2.531 180.092 177.584 -0.038 0.000 1.177 161 A CA 2.253 54.268 52.037 -0.037 0.000 0.636 161 A CB -1.540 17.431 19.000 -0.049 0.000 0.815 161 A HN 1.330 nan 8.150 nan 0.000 0.449 162 A N 0.092 122.888 122.820 -0.040 0.000 1.898 162 A HA -0.062 4.263 4.320 0.008 0.000 0.216 162 A C 2.520 180.070 177.584 -0.057 0.000 1.181 162 A CA 2.277 54.288 52.037 -0.043 0.000 0.620 162 A CB -0.901 18.077 19.000 -0.038 0.000 0.819 162 A HN 1.033 nan 8.150 nan 0.000 0.442 163 S N -0.084 115.585 115.700 -0.052 0.000 2.406 163 S HA -0.065 4.409 4.470 0.008 0.000 0.228 163 S C 1.872 176.428 174.600 -0.074 0.000 1.020 163 S CA 1.176 59.340 58.200 -0.059 0.000 0.965 163 S CB -0.713 62.461 63.200 -0.043 0.000 0.798 163 S HN 0.449 nan 8.310 nan 0.000 0.488 164 I N 2.438 122.967 120.570 -0.068 0.000 2.163 164 I HA -0.195 3.980 4.170 0.008 0.000 0.243 164 I C 2.201 178.234 176.117 -0.139 0.000 1.085 164 I CA 1.738 62.984 61.300 -0.090 0.000 1.347 164 I CB -0.488 37.474 38.000 -0.063 0.000 1.044 164 I HN 0.233 nan 8.210 nan 0.000 0.408 165 D N 0.284 120.621 120.400 -0.104 0.000 2.117 165 D HA -0.193 4.452 4.640 0.008 0.000 0.197 165 D C 2.191 178.329 176.300 -0.270 0.000 0.987 165 D CA 1.013 54.924 54.000 -0.148 0.000 0.829 165 D CB -0.319 40.448 40.800 -0.055 0.000 0.961 165 D HN 0.246 nan 8.370 nan 0.000 0.460 166 R N 0.851 121.221 120.500 -0.216 0.000 2.096 166 R HA -0.133 4.212 4.340 0.008 0.000 0.235 166 R C 2.030 178.176 176.300 -0.256 0.000 1.127 166 R CA 1.324 57.264 56.100 -0.267 0.000 0.968 166 R CB -0.012 30.187 30.300 -0.169 0.000 0.861 166 R HN 0.146 nan 8.270 nan 0.000 0.440 167 E N 0.250 120.352 120.200 -0.163 0.000 2.077 167 E HA -0.187 4.168 4.350 0.008 0.000 0.193 167 E C 1.931 178.495 176.600 -0.060 0.000 0.989 167 E CA 1.279 57.632 56.400 -0.078 0.000 0.800 167 E CB 0.010 29.672 29.700 -0.063 0.000 0.746 167 E HN 0.386 nan 8.360 nan 0.000 0.452 168 L N -0.157 120.949 121.223 -0.195 0.000 2.068 168 L HA 0.001 4.346 4.340 0.008 0.000 0.204 168 L C 0.685 177.380 176.870 -0.292 0.000 1.076 168 L CA 0.514 55.238 54.840 -0.193 0.000 0.753 168 L CB 0.460 42.283 42.059 -0.393 0.000 0.910 168 L HN 0.101 nan 8.230 nan 0.000 0.439 169 V N -3.066 116.432 119.914 -0.695 0.000 2.564 169 V HA 0.333 4.458 4.120 0.008 0.000 0.259 169 V C -2.727 172.307 176.094 -1.766 0.000 0.936 169 V CA -1.451 60.022 62.300 -1.379 0.000 0.867 169 V CB 0.638 31.454 31.823 -1.677 0.000 1.076 169 V HN -0.030 nan 8.190 nan 0.000 0.476 170 P HA 0.182 nan 4.420 nan 0.000 0.247 170 P C 0.466 177.079 177.300 -1.145 0.000 1.756 170 P CA -0.087 62.356 63.100 -1.095 0.000 1.117 170 P CB 0.124 31.372 31.700 -0.753 0.000 1.869 171 W N 2.118 122.990 121.300 -0.713 0.000 2.331 171 W HA -0.182 4.481 4.660 0.005 0.000 0.291 171 W C 2.146 178.566 176.519 -0.165 0.000 1.214 171 W CA 1.281 58.377 57.345 -0.414 0.000 1.228 171 W CB -1.032 28.310 29.460 -0.197 0.000 1.135 171 W HN 0.297 nan 8.180 nan 0.000 0.537 172 S N -1.067 114.657 115.700 0.039 0.000 2.556 172 S HA 0.019 4.494 4.470 0.008 0.000 0.216 172 S C 0.112 174.713 174.600 0.001 0.000 0.970 172 S CA -0.176 58.051 58.200 0.045 0.000 0.912 172 S CB -0.272 62.945 63.200 0.029 0.000 0.790 172 S HN 0.103 nan 8.310 nan 0.000 0.504 173 D N 2.863 123.217 120.400 -0.076 0.000 2.383 173 D HA 0.260 4.905 4.640 0.008 0.000 0.252 173 D C -1.564 174.736 176.300 0.000 0.000 1.166 173 D CA -1.863 52.093 54.000 -0.073 0.000 0.879 173 D CB 1.177 41.866 40.800 -0.186 0.000 1.164 173 D HN -0.031 nan 8.370 nan 0.000 0.462 174 P HA -0.172 nan 4.420 nan 0.000 0.216 174 P C 0.808 178.137 177.300 0.049 0.000 1.150 174 P CA 1.038 64.164 63.100 0.043 0.000 0.843 174 P CB 0.200 31.926 31.700 0.043 0.000 0.787 175 E N -1.456 118.783 120.200 0.064 0.000 2.107 175 E HA -0.136 4.219 4.350 0.008 0.000 0.191 175 E C 1.879 178.512 176.600 0.054 0.000 0.982 175 E CA 0.832 57.310 56.400 0.131 0.000 0.809 175 E CB -0.957 28.907 29.700 0.273 0.000 0.756 175 E HN 0.341 nan 8.360 nan 0.000 0.459 176 F N 1.966 121.655 119.950 -0.435 0.000 2.259 176 F HA -0.065 4.464 4.527 0.004 0.000 0.298 176 F C 2.277 177.848 175.800 -0.380 0.000 1.088 176 F CA 1.117 58.626 58.000 -0.818 0.000 1.358 176 F CB 0.146 38.416 39.000 -1.217 0.000 1.040 176 F HN -0.159 nan 8.300 nan 0.000 0.505 177 R N 0.142 120.579 120.500 -0.105 0.000 2.092 177 R HA -0.131 4.214 4.340 0.008 0.000 0.231 177 R C 1.872 178.104 176.300 -0.113 0.000 1.119 177 R CA 1.401 57.442 56.100 -0.099 0.000 0.970 177 R CB -0.494 29.847 30.300 0.069 0.000 0.864 177 R HN 0.290 nan 8.270 nan 0.000 0.440 178 N N 0.509 119.199 118.700 -0.016 0.000 2.216 178 N HA -0.107 4.638 4.740 0.008 0.000 0.183 178 N C 0.051 175.533 175.510 -0.046 0.000 1.017 178 N CA 0.987 54.073 53.050 0.060 0.000 0.861 178 N CB -0.030 38.519 38.487 0.103 0.000 0.986 178 N HN 0.072 nan 8.380 nan 0.000 0.428 179 N N -0.453 118.196 118.700 -0.085 0.000 2.701 179 N HA 0.180 4.925 4.740 0.008 0.000 0.258 179 N C -2.534 172.854 175.510 -0.203 0.000 1.262 179 N CA -1.386 51.628 53.050 -0.060 0.000 0.780 179 N CB 1.503 40.045 38.487 0.091 0.000 1.380 179 N HN -0.132 nan 8.380 nan 0.000 0.548 180 P HA 0.012 nan 4.420 nan 0.000 0.240 180 P C 0.786 177.518 177.300 -0.947 0.000 1.190 180 P CA 0.468 62.794 63.100 -1.289 0.000 0.781 180 P CB 0.216 30.592 31.700 -2.206 0.000 0.931 181 Y N 1.070 121.139 120.300 -0.385 0.000 2.256 181 Y HA -0.094 4.460 4.550 0.007 0.000 0.288 181 Y C -0.240 175.664 175.900 0.007 0.000 1.155 181 Y CA 1.733 59.755 58.100 -0.131 0.000 1.203 181 Y CB -2.432 36.019 38.460 -0.015 0.000 0.980 181 Y HN 0.182 nan 8.280 nan 0.000 0.530 182 P HA -0.186 nan 4.420 nan 0.000 0.217 182 P C 1.401 178.670 177.300 -0.052 0.000 1.150 182 P CA 1.673 64.740 63.100 -0.055 0.000 0.832 182 P CB -0.143 31.383 31.700 -0.289 0.000 0.787 183 W N -1.854 119.430 121.300 -0.027 0.000 2.418 183 W HA -0.112 4.550 4.660 0.003 0.000 0.292 183 W C 1.989 178.597 176.519 0.149 0.000 1.213 183 W CA 0.837 58.212 57.345 0.049 0.000 1.283 183 W CB -1.141 28.409 29.460 0.149 0.000 1.119 183 W HN 0.033 nan 8.180 nan 0.000 0.542 184 Y N 0.664 121.120 120.300 0.261 0.000 2.274 184 Y HA -0.198 4.359 4.550 0.011 0.000 0.290 184 Y C 2.541 178.524 175.900 0.139 0.000 1.145 184 Y CA 1.065 59.259 58.100 0.156 0.000 1.203 184 Y CB -1.429 37.086 38.460 0.092 0.000 0.984 184 Y HN 0.011 nan 8.280 nan 0.000 0.533 185 R N 0.589 121.266 120.500 0.295 0.000 2.075 185 R HA -0.146 4.198 4.340 0.008 0.000 0.232 185 R C 2.520 178.899 176.300 0.131 0.000 1.126 185 R CA 1.408 57.621 56.100 0.188 0.000 0.963 185 R CB -0.196 30.186 30.300 0.137 0.000 0.858 185 R HN 0.214 nan 8.270 nan 0.000 0.435 186 R N 0.440 121.005 120.500 0.109 0.000 2.081 186 R HA -0.148 4.197 4.340 0.008 0.000 0.235 186 R C 2.299 178.670 176.300 0.119 0.000 1.131 186 R CA 1.520 57.669 56.100 0.082 0.000 0.960 186 R CB -0.372 29.953 30.300 0.041 0.000 0.856 186 R HN 0.301 nan 8.270 nan 0.000 0.436 187 L N 1.356 122.675 121.223 0.160 0.000 2.017 187 L HA -0.203 4.142 4.340 0.008 0.000 0.208 187 L C 2.505 179.456 176.870 0.136 0.000 1.073 187 L CA 1.984 56.917 54.840 0.155 0.000 0.745 187 L CB -0.592 41.564 42.059 0.161 0.000 0.894 187 L HN 0.292 nan 8.230 nan 0.000 0.432 188 Q N -1.173 118.706 119.800 0.132 0.000 2.124 188 Q HA -0.252 4.093 4.340 0.008 0.000 0.202 188 Q C 2.186 178.231 176.000 0.075 0.000 0.977 188 Q CA 1.877 57.745 55.803 0.107 0.000 0.850 188 Q CB -0.047 28.768 28.738 0.127 0.000 0.901 188 Q HN 0.695 nan 8.270 nan 0.000 0.429 189 Q N -0.262 119.574 119.800 0.060 0.000 2.046 189 Q HA -0.140 4.205 4.340 0.008 0.000 0.200 189 Q C 1.062 177.039 176.000 -0.038 0.000 0.975 189 Q CA 1.508 57.323 55.803 0.020 0.000 0.836 189 Q CB 0.250 29.000 28.738 0.019 0.000 0.896 189 Q HN 0.360 nan 8.270 nan 0.000 0.428 190 D N -1.819 118.528 120.400 -0.087 0.000 2.423 190 D HA 0.043 4.687 4.640 0.008 0.000 0.212 190 D C 0.087 176.021 176.300 -0.611 0.000 1.060 190 D CA 0.577 54.386 54.000 -0.319 0.000 0.872 190 D CB 0.651 41.244 40.800 -0.344 0.000 1.012 190 D HN 0.212 nan 8.370 nan 0.000 0.503 191 H N -0.045 119.043 119.070 0.031 0.000 2.712 191 H HA 0.173 4.734 4.556 0.008 0.000 0.226 191 H C -1.883 173.492 175.328 0.079 0.000 1.422 191 H CA -0.958 55.126 56.048 0.059 0.000 1.270 191 H CB 1.445 31.209 29.762 0.003 0.000 1.891 191 H HN 0.040 nan 8.280 nan 0.000 0.518 192 P HA -0.062 nan 4.420 nan 0.000 0.226 192 P C 0.511 177.875 177.300 0.106 0.000 1.153 192 P CA 0.568 63.730 63.100 0.105 0.000 0.777 192 P CB 0.829 32.575 31.700 0.077 0.000 0.794 193 V N 0.771 120.760 119.914 0.125 0.000 2.398 193 V HA 0.260 4.385 4.120 0.008 0.000 0.282 193 V C -0.868 175.336 176.094 0.183 0.000 1.014 193 V CA -0.630 61.735 62.300 0.108 0.000 0.838 193 V CB 0.896 32.742 31.823 0.038 0.000 1.018 193 V HN 0.072 nan 8.190 nan 0.000 0.432 194 H N 3.562 122.679 119.070 0.078 0.000 2.589 194 H HA 0.500 5.061 4.556 0.008 0.000 0.335 194 H C -0.342 174.949 175.328 -0.062 0.000 1.019 194 H CA -0.525 55.542 56.048 0.032 0.000 1.213 194 H CB 1.454 31.225 29.762 0.014 0.000 1.472 194 H HN 0.533 nan 8.280 nan 0.000 0.508 195 K N 6.195 126.170 120.400 -0.708 0.000 2.285 195 K HA 0.255 4.580 4.320 0.008 0.000 0.286 195 K C -0.532 175.625 176.600 -0.738 0.000 1.072 195 K CA -0.492 55.311 56.287 -0.807 0.000 0.913 195 K CB 0.423 32.427 32.500 -0.828 0.000 1.067 195 K HN 0.606 nan 8.250 nan 0.000 0.479 196 L N 3.153 124.108 121.223 -0.448 0.000 2.464 196 L HA 0.067 4.412 4.340 0.008 0.000 0.264 196 L C 1.787 178.530 176.870 -0.211 0.000 1.199 196 L CA 0.037 54.755 54.840 -0.204 0.000 0.818 196 L CB 0.609 42.650 42.059 -0.030 0.000 1.102 196 L HN 0.793 nan 8.230 nan 0.000 0.473 197 E N 0.779 120.908 120.200 -0.118 0.000 2.160 197 E HA -0.259 4.096 4.350 0.008 0.000 0.195 197 E C 1.170 177.709 176.600 -0.102 0.000 0.991 197 E CA 1.523 57.861 56.400 -0.104 0.000 0.810 197 E CB 0.143 29.806 29.700 -0.062 0.000 0.742 197 E HN 0.820 nan 8.360 nan 0.000 0.466 198 D N -1.294 119.053 120.400 -0.089 0.000 2.378 198 D HA -0.043 4.602 4.640 0.008 0.000 0.227 198 D C 1.259 177.493 176.300 -0.110 0.000 1.012 198 D CA 1.043 54.991 54.000 -0.086 0.000 0.905 198 D CB 0.147 40.904 40.800 -0.072 0.000 0.895 198 D HN 0.319 nan 8.370 nan 0.000 0.532 199 G N -0.911 107.785 108.800 -0.173 0.000 2.176 199 G HA2 -0.234 3.731 3.960 0.008 0.000 0.232 199 G HA3 -0.234 3.731 3.960 0.008 0.000 0.232 199 G C 0.360 175.091 174.900 -0.282 0.000 0.986 199 G CA 0.213 45.181 45.100 -0.220 0.000 0.643 199 G HN 0.468 nan 8.290 nan 0.000 0.522 200 T N 1.063 115.473 114.554 -0.240 0.000 2.884 200 T HA 0.491 4.846 4.350 0.008 0.000 0.298 200 T C -0.227 174.278 174.700 -0.324 0.000 0.998 200 T CA 0.261 62.234 62.100 -0.211 0.000 1.124 200 T CB 0.719 69.487 68.868 -0.166 0.000 0.931 200 T HN 0.212 nan 8.240 nan 0.000 0.531 201 Y N 2.378 122.552 120.300 -0.209 0.000 2.341 201 Y HA 0.407 4.963 4.550 0.009 0.000 0.340 201 Y C 0.409 176.173 175.900 -0.227 0.000 0.997 201 Y CA -0.911 57.062 58.100 -0.212 0.000 1.149 201 Y CB 0.600 38.913 38.460 -0.245 0.000 1.171 201 Y HN 0.360 nan 8.280 nan 0.000 0.494 202 L N 4.893 126.116 121.223 -0.000 0.000 2.276 202 L HA 0.470 4.815 4.340 0.008 0.000 0.286 202 L C -0.692 176.156 176.870 -0.037 0.000 1.061 202 L CA -0.836 53.996 54.840 -0.012 0.000 0.807 202 L CB 0.778 42.911 42.059 0.123 0.000 1.177 202 L HN 0.341 nan 8.230 nan 0.000 0.429 203 V N 2.437 122.262 119.914 -0.148 0.000 2.378 203 V HA 0.250 4.375 4.120 0.008 0.000 0.288 203 V C 0.548 176.638 176.094 -0.007 0.000 1.016 203 V CA -0.058 62.191 62.300 -0.084 0.000 0.840 203 V CB 1.593 33.302 31.823 -0.190 0.000 0.994 203 V HN 0.963 nan 8.190 nan 0.000 0.431 204 S N 3.453 119.176 115.700 0.038 0.000 2.687 204 S HA 0.301 4.776 4.470 0.008 0.000 0.247 204 S C 0.604 175.253 174.600 0.081 0.000 1.050 204 S CA -0.506 57.709 58.200 0.026 0.000 1.063 204 S CB 0.236 63.441 63.200 0.009 0.000 1.039 204 S HN 0.596 nan 8.310 nan 0.000 0.580 205 R N 0.612 121.183 120.500 0.118 0.000 2.438 205 R HA 0.313 4.658 4.340 0.008 0.000 0.287 205 R C 0.534 176.953 176.300 0.197 0.000 1.077 205 R CA -0.306 55.890 56.100 0.160 0.000 1.034 205 R CB 0.322 30.712 30.300 0.151 0.000 0.993 205 R HN 0.310 nan 8.270 nan 0.000 0.459 206 Y N 2.505 122.875 120.300 0.117 0.000 2.165 206 Y HA -0.341 4.214 4.550 0.008 0.000 0.286 206 Y C 2.152 178.118 175.900 0.111 0.000 1.155 206 Y CA 2.209 60.380 58.100 0.118 0.000 1.164 206 Y CB 0.051 38.567 38.460 0.093 0.000 0.978 206 Y HN 0.806 nan 8.280 nan 0.000 0.513 207 A N -0.288 122.725 122.820 0.323 0.000 1.972 207 A HA -0.195 4.130 4.320 0.008 0.000 0.219 207 A C 1.842 179.575 177.584 0.247 0.000 1.169 207 A CA 2.023 54.208 52.037 0.247 0.000 0.635 207 A CB -0.609 18.488 19.000 0.162 0.000 0.810 207 A HN 0.519 nan 8.150 nan 0.000 0.446 208 D N -0.493 120.075 120.400 0.281 0.000 2.137 208 D HA -0.040 4.605 4.640 0.008 0.000 0.202 208 D C 2.132 178.687 176.300 0.425 0.000 0.970 208 D CA 1.255 55.521 54.000 0.443 0.000 0.837 208 D CB -0.316 40.698 40.800 0.357 0.000 0.981 208 D HN 0.214 nan 8.370 nan 0.000 0.475 209 V N 1.696 121.752 119.914 0.237 0.000 2.343 209 V HA -0.230 3.895 4.120 0.008 0.000 0.247 209 V C 2.665 178.707 176.094 -0.088 0.000 1.051 209 V CA 2.056 64.412 62.300 0.093 0.000 1.036 209 V CB -0.737 31.071 31.823 -0.025 0.000 0.654 209 V HN 0.254 nan 8.190 nan 0.000 0.451 210 S N -0.257 115.400 115.700 -0.072 0.000 2.402 210 S HA -0.271 4.204 4.470 0.008 0.000 0.229 210 S C 1.959 176.548 174.600 -0.017 0.000 1.021 210 S CA 1.783 59.947 58.200 -0.061 0.000 0.974 210 S CB -0.555 62.663 63.200 0.031 0.000 0.800 210 S HN 0.787 nan 8.310 nan 0.000 0.484 211 H N 0.518 119.548 119.070 -0.067 0.000 2.355 211 H HA 0.252 4.812 4.556 0.008 0.000 0.303 211 H C 1.349 176.511 175.328 -0.278 0.000 1.061 211 H CA 1.461 57.380 56.048 -0.215 0.000 1.368 211 H CB -0.451 29.084 29.762 -0.379 0.000 1.412 211 H HN 0.437 nan 8.280 nan 0.000 0.523 212 F N 0.133 119.978 119.950 -0.175 0.000 2.335 212 F HA 0.192 4.724 4.527 0.008 0.000 0.296 212 F C 2.670 178.307 175.800 -0.272 0.000 1.091 212 F CA 0.821 58.715 58.000 -0.177 0.000 1.399 212 F CB -0.509 38.581 39.000 0.150 0.000 1.067 212 F HN 0.317 nan 8.300 nan 0.000 0.520 213 A N 0.792 123.342 122.820 -0.450 0.000 2.015 213 A HA -0.174 4.151 4.320 0.008 0.000 0.219 213 A C 1.949 179.383 177.584 -0.251 0.000 1.163 213 A CA 1.516 53.078 52.037 -0.791 0.000 0.646 213 A CB -0.707 17.637 19.000 -1.092 0.000 0.806 213 A HN 0.500 nan 8.150 nan 0.000 0.448 214 K N -0.447 119.839 120.400 -0.190 0.000 2.404 214 K HA 0.368 4.693 4.320 0.008 0.000 0.194 214 K C 0.078 176.623 176.600 -0.091 0.000 1.023 214 K CA -0.212 56.009 56.287 -0.109 0.000 1.094 214 K CB -0.265 32.175 32.500 -0.101 0.000 0.841 214 K HN 0.349 nan 8.250 nan 0.000 0.523 215 L N 2.234 123.393 121.223 -0.107 0.000 2.483 215 L HA 0.068 4.413 4.340 0.008 0.000 0.276 215 L C -1.364 175.505 176.870 -0.001 0.000 1.213 215 L CA -1.621 53.175 54.840 -0.074 0.000 0.843 215 L CB 0.422 42.445 42.059 -0.059 0.000 1.107 215 L HN -0.038 nan 8.230 nan 0.000 0.487 216 P HA -0.159 nan 4.420 nan 0.000 0.219 216 P C 1.446 178.780 177.300 0.056 0.000 1.146 216 P CA 1.190 64.307 63.100 0.028 0.000 0.808 216 P CB -0.014 31.700 31.700 0.022 0.000 0.779 217 I N -6.106 114.502 120.570 0.064 0.000 2.916 217 I HA 0.012 4.187 4.170 0.008 0.000 0.267 217 I C 0.660 176.843 176.117 0.110 0.000 1.263 217 I CA 0.717 62.067 61.300 0.083 0.000 1.471 217 I CB -0.764 37.287 38.000 0.084 0.000 1.089 217 I HN -0.207 nan 8.210 nan 0.000 0.468 218 M N 2.418 122.089 119.600 0.119 0.000 2.264 218 M HA 0.226 4.711 4.480 0.008 0.000 0.340 218 M C 0.260 176.663 176.300 0.170 0.000 1.420 218 M CA 0.398 55.794 55.300 0.159 0.000 1.254 218 M CB 0.097 32.800 32.600 0.171 0.000 1.575 218 M HN 0.202 nan 8.290 nan 0.000 0.452 219 S N 2.060 117.879 115.700 0.199 0.000 2.610 219 S HA 0.441 4.916 4.470 0.008 0.000 0.273 219 S C 1.030 175.787 174.600 0.261 0.000 1.274 219 S CA -0.762 57.561 58.200 0.204 0.000 1.023 219 S CB 0.942 64.253 63.200 0.186 0.000 0.962 219 S HN 0.589 nan 8.310 nan 0.000 0.523 220 V N 1.655 121.683 119.914 0.189 0.000 3.578 220 V HA 0.372 4.497 4.120 0.008 0.000 0.290 220 V C 1.362 177.605 176.094 0.247 0.000 1.376 220 V CA 0.349 62.773 62.300 0.206 0.000 1.083 220 V CB -0.646 31.161 31.823 -0.026 0.000 0.911 220 V HN 0.832 nan 8.190 nan 0.000 0.433 221 E N 1.588 121.880 120.200 0.154 0.000 2.051 221 E HA -0.024 4.331 4.350 0.008 0.000 0.189 221 E C -0.442 176.123 176.600 -0.058 0.000 0.979 221 E CA 1.341 57.796 56.400 0.092 0.000 0.803 221 E CB -0.868 28.874 29.700 0.071 0.000 0.761 221 E HN 0.556 nan 8.360 nan 0.000 0.451 222 P HA -0.095 nan 4.420 nan 0.000 0.217 222 P C 1.364 178.302 177.300 -0.604 0.000 1.151 222 P CA 1.508 64.269 63.100 -0.565 0.000 0.828 222 P CB -0.157 30.955 31.700 -0.979 0.000 0.788 223 G N -1.232 107.141 108.800 -0.711 0.000 2.404 223 G HA2 -0.209 3.756 3.960 0.008 0.000 0.214 223 G HA3 -0.209 3.756 3.960 0.008 0.000 0.214 223 G C 1.208 175.923 174.900 -0.308 0.000 1.189 223 G CA 0.385 45.237 45.100 -0.414 0.000 0.789 223 G HN 0.238 nan 8.290 nan 0.000 0.533 224 W N 1.122 122.402 121.300 -0.033 0.000 2.363 224 W HA 0.127 4.792 4.660 0.007 0.000 0.296 224 W C 3.014 179.523 176.519 -0.016 0.000 1.212 224 W CA 0.788 58.133 57.345 -0.000 0.000 1.260 224 W CB -0.117 29.363 29.460 0.034 0.000 1.131 224 W HN 0.267 nan 8.180 nan 0.000 0.530 225 A N -0.132 122.777 122.820 0.148 0.000 1.978 225 A HA -0.248 4.076 4.320 0.008 0.000 0.220 225 A C 1.395 178.990 177.584 0.018 0.000 1.170 225 A CA 2.119 54.196 52.037 0.066 0.000 0.636 225 A CB -0.691 18.311 19.000 0.004 0.000 0.810 225 A HN 0.211 nan 8.150 nan 0.000 0.448 226 D N -1.161 119.218 120.400 -0.035 0.000 2.336 226 D HA 0.385 5.030 4.640 0.008 0.000 0.228 226 D C 0.968 177.257 176.300 -0.019 0.000 1.120 226 D CA 0.634 54.606 54.000 -0.047 0.000 0.839 226 D CB -0.040 40.700 40.800 -0.100 0.000 0.932 226 D HN 0.286 nan 8.370 nan 0.000 0.509 227 A N -0.529 122.317 122.820 0.044 0.000 2.415 227 A HA 0.605 4.930 4.320 0.008 0.000 0.248 227 A C 1.511 179.180 177.584 0.141 0.000 1.299 227 A CA 0.409 52.499 52.037 0.087 0.000 0.899 227 A CB -0.496 18.610 19.000 0.177 0.000 0.997 227 A HN 0.320 nan 8.150 nan 0.000 0.506 228 G N 0.540 109.386 108.800 0.077 0.000 2.591 228 G HA2 -0.335 3.630 3.960 0.008 0.000 0.298 228 G HA3 -0.335 3.630 3.960 0.008 0.000 0.298 228 G C -0.798 174.123 174.900 0.035 0.000 1.195 228 G CA 0.363 45.497 45.100 0.057 0.000 0.989 228 G HN 0.293 nan 8.290 nan 0.000 0.551 229 P HA -0.069 nan 4.420 nan 0.000 0.216 229 P C 1.318 178.367 177.300 -0.417 0.000 1.150 229 P CA 2.095 65.130 63.100 -0.108 0.000 0.843 229 P CB -0.118 31.639 31.700 0.095 0.000 0.787 230 W N -0.665 120.558 121.300 -0.129 0.000 3.077 230 W HA 0.189 4.852 4.660 0.007 0.000 0.245 230 W C 2.084 178.597 176.519 -0.010 0.000 1.316 230 W CA 0.388 57.681 57.345 -0.086 0.000 1.537 230 W CB -0.557 29.070 29.460 0.280 0.000 1.131 230 W HN -0.103 nan 8.180 nan 0.000 0.695 231 A N -0.223 122.681 122.820 0.139 0.000 2.216 231 A HA -0.123 4.202 4.320 0.008 0.000 0.214 231 A C 1.942 179.534 177.584 0.013 0.000 1.160 231 A CA 1.312 53.428 52.037 0.131 0.000 0.725 231 A CB -0.802 18.238 19.000 0.066 0.000 0.784 231 A HN 0.189 nan 8.150 nan 0.000 0.472 232 V N -0.042 119.780 119.914 -0.155 0.000 2.380 232 V HA -0.302 3.822 4.120 0.008 0.000 0.251 232 V C 2.628 178.670 176.094 -0.088 0.000 1.063 232 V CA 2.454 64.646 62.300 -0.180 0.000 1.055 232 V CB -0.743 30.862 31.823 -0.365 0.000 0.657 232 V HN 0.628 nan 8.190 nan 0.000 0.455 233 A N -1.019 121.762 122.820 -0.064 0.000 2.070 233 A HA -0.151 4.174 4.320 0.008 0.000 0.220 233 A C 2.360 179.854 177.584 -0.150 0.000 1.159 233 A CA 1.903 53.803 52.037 -0.228 0.000 0.656 233 A CB -0.658 17.848 19.000 -0.822 0.000 0.800 233 A HN 0.618 nan 8.150 nan 0.000 0.453 234 S N 0.221 115.931 115.700 0.016 0.000 2.419 234 S HA -0.100 4.375 4.470 0.008 0.000 0.233 234 S C 0.791 175.423 174.600 0.054 0.000 1.016 234 S CA 1.163 59.407 58.200 0.073 0.000 0.974 234 S CB -0.198 63.062 63.200 0.101 0.000 0.786 234 S HN 0.584 nan 8.310 nan 0.000 0.492 235 D N 1.756 122.172 120.400 0.027 0.000 2.395 235 D HA 0.138 4.783 4.640 0.008 0.000 0.226 235 D C 0.707 177.034 176.300 0.044 0.000 1.146 235 D CA 0.203 54.228 54.000 0.043 0.000 0.830 235 D CB 0.293 41.108 40.800 0.024 0.000 0.958 235 D HN 0.506 nan 8.370 nan 0.000 0.501 236 T N -4.703 109.870 114.554 0.032 0.000 2.831 236 T HA 0.595 4.950 4.350 0.008 0.000 0.287 236 T C 1.385 176.131 174.700 0.077 0.000 1.070 236 T CA -0.344 61.785 62.100 0.047 0.000 1.010 236 T CB 1.802 70.692 68.868 0.036 0.000 1.264 236 T HN -0.200 nan 8.240 nan 0.000 0.532 237 A N 0.126 123.008 122.820 0.104 0.000 1.940 237 A HA 0.020 4.344 4.320 0.008 0.000 0.219 237 A C 2.160 179.938 177.584 0.324 0.000 1.176 237 A CA 1.795 53.962 52.037 0.215 0.000 0.631 237 A CB -1.185 17.888 19.000 0.121 0.000 0.814 237 A HN 0.856 nan 8.150 nan 0.000 0.446 238 L N -0.430 120.853 121.223 0.101 0.000 2.127 238 L HA -0.057 4.288 4.340 0.008 0.000 0.211 238 L C 1.896 178.671 176.870 -0.159 0.000 1.089 238 L CA 2.139 56.935 54.840 -0.073 0.000 0.757 238 L CB -0.418 41.419 42.059 -0.369 0.000 0.899 238 L HN 0.297 nan 8.230 nan 0.000 0.434 239 G N -1.874 106.856 108.800 -0.118 0.000 3.774 239 G HA2 0.269 4.233 3.960 0.008 0.000 0.287 239 G HA3 0.269 4.233 3.960 0.008 0.000 0.287 239 G C -0.163 174.846 174.900 0.181 0.000 1.030 239 G CA 0.052 45.198 45.100 0.078 0.000 0.824 239 G HN 0.265 nan 8.290 nan 0.000 0.518 240 S N 0.854 116.701 115.700 0.244 0.000 2.502 240 S HA 0.461 4.936 4.470 0.008 0.000 0.304 240 S C -1.142 173.657 174.600 0.332 0.000 1.097 240 S CA -0.706 57.658 58.200 0.273 0.000 1.045 240 S CB 2.144 65.507 63.200 0.272 0.000 1.019 240 S HN 0.178 nan 8.310 nan 0.000 0.481 241 D N 2.928 123.475 120.400 0.245 0.000 2.329 241 D HA 0.381 5.026 4.640 0.008 0.000 0.246 241 D C -2.340 174.077 176.300 0.195 0.000 1.111 241 D CA -1.538 52.582 54.000 0.200 0.000 0.941 241 D CB 0.376 41.268 40.800 0.153 0.000 1.169 241 D HN 0.159 nan 8.370 nan 0.000 0.441 242 P HA 0.090 nan 4.420 nan 0.000 0.269 242 P C -1.675 175.699 177.300 0.124 0.000 1.215 242 P CA -0.698 62.484 63.100 0.137 0.000 0.780 242 P CB 0.138 31.883 31.700 0.074 0.000 0.898 243 P HA -0.036 nan 4.420 nan 0.000 0.234 243 P C 1.149 178.545 177.300 0.160 0.000 1.175 243 P CA 1.066 64.241 63.100 0.125 0.000 0.801 243 P CB 0.048 31.807 31.700 0.099 0.000 0.891 244 H N -0.162 118.960 119.070 0.086 0.000 2.495 244 H HA -0.125 4.436 4.556 0.008 0.000 0.287 244 H C 2.120 177.498 175.328 0.083 0.000 1.033 244 H CA 1.188 57.277 56.048 0.069 0.000 1.307 244 H CB -0.780 29.020 29.762 0.063 0.000 1.401 244 H HN 0.148 nan 8.280 nan 0.000 0.555 245 H N -0.350 118.718 119.070 -0.004 0.000 2.394 245 H HA -0.137 4.423 4.556 0.008 0.000 0.297 245 H C 1.246 176.508 175.328 -0.110 0.000 1.113 245 H CA 1.982 57.993 56.048 -0.062 0.000 1.277 245 H CB -0.038 29.707 29.762 -0.029 0.000 1.370 245 H HN 0.434 nan 8.280 nan 0.000 0.506 246 T N 0.506 115.016 114.554 -0.074 0.000 2.746 246 T HA -0.083 4.272 4.350 0.008 0.000 0.267 246 T C 2.367 176.959 174.700 -0.181 0.000 1.039 246 T CA 1.272 63.305 62.100 -0.112 0.000 1.142 246 T CB -0.398 68.472 68.868 0.003 0.000 0.866 246 T HN 0.155 nan 8.240 nan 0.000 0.444 247 V N 1.310 121.111 119.914 -0.190 0.000 2.358 247 V HA -0.058 4.067 4.120 0.008 0.000 0.246 247 V C 2.467 178.411 176.094 -0.250 0.000 1.047 247 V CA 1.275 63.464 62.300 -0.184 0.000 1.035 247 V CB -0.644 31.084 31.823 -0.157 0.000 0.658 247 V HN 0.411 nan 8.190 nan 0.000 0.452 248 L N -0.707 120.281 121.223 -0.392 0.000 2.046 248 L HA -0.123 4.222 4.340 0.008 0.000 0.208 248 L C 2.839 179.580 176.870 -0.214 0.000 1.077 248 L CA 1.320 55.986 54.840 -0.290 0.000 0.747 248 L CB -0.510 41.377 42.059 -0.286 0.000 0.896 248 L HN 0.196 nan 8.230 nan 0.000 0.432 249 R N -0.144 120.172 120.500 -0.308 0.000 2.115 249 R HA -0.120 4.225 4.340 0.008 0.000 0.230 249 R C 2.210 178.463 176.300 -0.078 0.000 1.111 249 R CA 0.938 56.921 56.100 -0.196 0.000 0.976 249 R CB -0.578 29.538 30.300 -0.307 0.000 0.870 249 R HN 0.357 nan 8.270 nan 0.000 0.445 250 R N 0.865 121.314 120.500 -0.086 0.000 2.120 250 R HA -0.118 4.227 4.340 0.008 0.000 0.234 250 R C 1.758 178.067 176.300 0.015 0.000 1.123 250 R CA 1.197 57.283 56.100 -0.023 0.000 0.975 250 R CB 0.088 30.369 30.300 -0.032 0.000 0.866 250 R HN 0.094 nan 8.270 nan 0.000 0.446 251 Q N -0.263 119.528 119.800 -0.015 0.000 2.226 251 Q HA -0.119 4.226 4.340 0.008 0.000 0.204 251 Q C 1.954 177.986 176.000 0.052 0.000 0.975 251 Q CA 2.134 57.946 55.803 0.015 0.000 0.866 251 Q CB -0.056 28.652 28.738 -0.050 0.000 0.915 251 Q HN 0.612 nan 8.270 nan 0.000 0.440 252 T N -2.525 112.045 114.554 0.026 0.000 3.042 252 T HA 0.061 4.416 4.350 0.008 0.000 0.245 252 T C 1.505 176.389 174.700 0.307 0.000 1.029 252 T CA 0.328 62.471 62.100 0.072 0.000 1.120 252 T CB -0.082 68.701 68.868 -0.143 0.000 0.917 252 T HN -0.008 nan 8.240 nan 0.000 0.467 253 N N 2.880 121.720 118.700 0.234 0.000 2.137 253 N HA -0.121 4.624 4.740 0.008 0.000 0.190 253 N C 1.796 177.426 175.510 0.200 0.000 1.017 253 N CA 1.800 54.998 53.050 0.246 0.000 0.859 253 N CB -0.359 38.210 38.487 0.136 0.000 1.002 253 N HN 0.796 nan 8.380 nan 0.000 0.428 254 K N -0.994 119.482 120.400 0.126 0.000 2.362 254 K HA -0.097 4.228 4.320 0.008 0.000 0.200 254 K C 1.101 177.635 176.600 -0.111 0.000 1.046 254 K CA 0.847 57.136 56.287 0.005 0.000 0.952 254 K CB -0.313 32.163 32.500 -0.041 0.000 0.753 254 K HN 0.207 nan 8.250 nan 0.000 0.466 255 W N -0.085 121.128 121.300 -0.144 0.000 3.278 255 W HA 0.259 4.924 4.660 0.008 0.000 0.308 255 W C -0.162 176.135 176.519 -0.371 0.000 1.253 255 W CA -0.434 56.716 57.345 -0.325 0.000 1.759 255 W CB 0.440 29.468 29.460 -0.720 0.000 1.093 255 W HN -0.067 nan 8.180 nan 0.000 0.648 256 F N 0.216 120.393 119.950 0.378 0.000 2.749 256 F HA 0.203 4.735 4.527 0.009 0.000 0.380 256 F C 0.925 176.832 175.800 0.179 0.000 1.365 256 F CA -1.072 57.133 58.000 0.342 0.000 1.186 256 F CB -0.825 38.358 39.000 0.305 0.000 1.080 256 F HN -0.381 nan 8.300 nan 0.000 0.513 257 T N -2.927 111.747 114.554 0.199 0.000 2.828 257 T HA 0.233 4.588 4.350 0.008 0.000 0.290 257 T C -1.708 173.032 174.700 0.066 0.000 1.019 257 T CA -1.542 60.616 62.100 0.097 0.000 1.031 257 T CB 1.530 70.405 68.868 0.011 0.000 1.001 257 T HN -0.116 nan 8.240 nan 0.000 0.531 258 P HA -0.031 nan 4.420 nan 0.000 0.215 258 P C 1.372 178.649 177.300 -0.037 0.000 1.153 258 P CA 1.240 64.350 63.100 0.016 0.000 0.853 258 P CB 0.072 31.776 31.700 0.006 0.000 0.788 259 K N -0.873 119.483 120.400 -0.073 0.000 2.155 259 K HA -0.004 4.321 4.320 0.008 0.000 0.203 259 K C 2.034 178.494 176.600 -0.234 0.000 1.052 259 K CA 0.916 57.127 56.287 -0.127 0.000 0.948 259 K CB -0.512 31.919 32.500 -0.115 0.000 0.728 259 K HN 0.176 nan 8.250 nan 0.000 0.448 260 L N 0.448 121.507 121.223 -0.273 0.000 2.072 260 L HA -0.145 4.200 4.340 0.008 0.000 0.205 260 L C 2.286 178.669 176.870 -0.811 0.000 1.079 260 L CA 0.720 55.211 54.840 -0.583 0.000 0.752 260 L CB -0.402 41.441 42.059 -0.361 0.000 0.906 260 L HN -0.057 nan 8.230 nan 0.000 0.436 261 V N -0.113 119.643 119.914 -0.262 0.000 2.490 261 V HA -0.286 3.839 4.120 0.008 0.000 0.250 261 V C 2.060 178.123 176.094 -0.052 0.000 1.061 261 V CA 1.733 64.047 62.300 0.023 0.000 1.064 261 V CB -0.541 31.416 31.823 0.224 0.000 0.670 261 V HN 0.440 nan 8.190 nan 0.000 0.461 262 D N 0.609 120.941 120.400 -0.113 0.000 2.149 262 D HA -0.127 4.517 4.640 0.008 0.000 0.198 262 D C 2.163 178.400 176.300 -0.104 0.000 0.990 262 D CA 1.648 55.604 54.000 -0.073 0.000 0.839 262 D CB -0.421 40.331 40.800 -0.081 0.000 0.948 262 D HN 0.503 nan 8.370 nan 0.000 0.460 263 G N -0.254 108.389 108.800 -0.262 0.000 2.394 263 G HA2 -0.187 3.778 3.960 0.008 0.000 0.215 263 G HA3 -0.187 3.778 3.960 0.008 0.000 0.215 263 G C 1.541 176.427 174.900 -0.024 0.000 1.165 263 G CA 0.143 45.100 45.100 -0.239 0.000 0.784 263 G HN 0.324 nan 8.290 nan 0.000 0.535 264 W N 0.763 122.124 121.300 0.101 0.000 2.363 264 W HA -0.040 4.625 4.660 0.008 0.000 0.296 264 W C 2.549 179.133 176.519 0.109 0.000 1.212 264 W CA 0.748 58.169 57.345 0.126 0.000 1.260 264 W CB -0.292 29.287 29.460 0.197 0.000 1.131 264 W HN 0.109 nan 8.180 nan 0.000 0.530 265 V N -0.454 119.634 119.914 0.291 0.000 3.510 265 V HA 0.062 4.187 4.120 0.008 0.000 0.270 265 V C 1.957 178.136 176.094 0.142 0.000 1.201 265 V CA 1.102 63.520 62.300 0.197 0.000 1.166 265 V CB -0.756 31.159 31.823 0.153 0.000 0.825 265 V HN 0.220 nan 8.190 nan 0.000 0.484 266 R N 0.595 121.174 120.500 0.133 0.000 2.120 266 R HA -0.122 4.223 4.340 0.008 0.000 0.234 266 R C 2.215 178.583 176.300 0.114 0.000 1.123 266 R CA 2.039 58.201 56.100 0.103 0.000 0.975 266 R CB -0.502 29.848 30.300 0.083 0.000 0.866 266 R HN 0.612 nan 8.270 nan 0.000 0.446 267 T N -0.117 114.523 114.554 0.144 0.000 2.708 267 T HA -0.117 4.238 4.350 0.008 0.000 0.266 267 T C 1.642 176.406 174.700 0.108 0.000 1.037 267 T CA 1.952 64.129 62.100 0.127 0.000 1.146 267 T CB -0.322 68.632 68.868 0.143 0.000 0.865 267 T HN 0.405 nan 8.240 nan 0.000 0.435 268 T N 1.762 116.385 114.554 0.113 0.000 2.720 268 T HA -0.132 4.223 4.350 0.008 0.000 0.268 268 T C 1.994 176.744 174.700 0.083 0.000 1.037 268 T CA 1.326 63.482 62.100 0.093 0.000 1.144 268 T CB -0.206 68.715 68.868 0.090 0.000 0.864 268 T HN 0.358 nan 8.240 nan 0.000 0.444 269 R N 1.199 121.750 120.500 0.086 0.000 2.081 269 R HA -0.100 4.245 4.340 0.008 0.000 0.235 269 R C 2.291 178.636 176.300 0.075 0.000 1.131 269 R CA 1.576 57.725 56.100 0.081 0.000 0.960 269 R CB -0.133 30.214 30.300 0.078 0.000 0.856 269 R HN 0.490 nan 8.270 nan 0.000 0.436 270 E N 0.370 120.614 120.200 0.074 0.000 2.077 270 E HA -0.190 4.165 4.350 0.008 0.000 0.193 270 E C 2.053 178.692 176.600 0.065 0.000 0.989 270 E CA 1.489 57.929 56.400 0.067 0.000 0.800 270 E CB -0.064 29.676 29.700 0.067 0.000 0.746 270 E HN 0.378 nan 8.360 nan 0.000 0.452 271 L N 0.304 121.568 121.223 0.069 0.000 2.109 271 L HA -0.123 4.222 4.340 0.008 0.000 0.207 271 L C 2.400 179.308 176.870 0.063 0.000 1.086 271 L CA 0.445 55.324 54.840 0.065 0.000 0.760 271 L CB -0.218 41.882 42.059 0.068 0.000 0.910 271 L HN 0.037 nan 8.230 nan 0.000 0.437 272 V N 0.231 120.187 119.914 0.069 0.000 2.358 272 V HA -0.163 3.961 4.120 0.008 0.000 0.246 272 V C 2.616 178.759 176.094 0.080 0.000 1.047 272 V CA 1.951 64.296 62.300 0.075 0.000 1.035 272 V CB -1.098 30.776 31.823 0.084 0.000 0.658 272 V HN 0.548 nan 8.190 nan 0.000 0.452 273 G N -0.360 108.486 108.800 0.076 0.000 2.422 273 G HA2 -0.240 3.725 3.960 0.008 0.000 0.218 273 G HA3 -0.240 3.725 3.960 0.008 0.000 0.218 273 G C 1.221 176.160 174.900 0.064 0.000 1.146 273 G CA 0.984 46.127 45.100 0.071 0.000 0.769 273 G HN 0.492 nan 8.290 nan 0.000 0.547 274 D N 0.119 120.553 120.400 0.057 0.000 2.117 274 D HA -0.099 4.546 4.640 0.008 0.000 0.197 274 D C 2.376 178.706 176.300 0.051 0.000 0.987 274 D CA 0.620 54.650 54.000 0.050 0.000 0.829 274 D CB -0.363 40.465 40.800 0.047 0.000 0.961 274 D HN 0.268 nan 8.370 nan 0.000 0.460 275 L N 0.461 121.716 121.223 0.053 0.000 2.017 275 L HA -0.092 4.252 4.340 0.008 0.000 0.208 275 L C 2.136 179.042 176.870 0.060 0.000 1.073 275 L CA 1.397 56.266 54.840 0.047 0.000 0.745 275 L CB -0.401 41.684 42.059 0.044 0.000 0.894 275 L HN 0.002 nan 8.230 nan 0.000 0.432 276 L N -0.757 120.517 121.223 0.085 0.000 2.141 276 L HA -0.154 4.191 4.340 0.008 0.000 0.209 276 L C 2.045 178.979 176.870 0.107 0.000 1.094 276 L CA 0.864 55.780 54.840 0.126 0.000 0.763 276 L CB -0.840 41.337 42.059 0.198 0.000 0.908 276 L HN 0.266 nan 8.230 nan 0.000 0.437 277 D N 0.344 120.789 120.400 0.075 0.000 2.219 277 D HA -0.105 4.540 4.640 0.008 0.000 0.205 277 D C 2.098 178.429 176.300 0.051 0.000 0.970 277 D CA 1.346 55.380 54.000 0.057 0.000 0.851 277 D CB -0.070 40.756 40.800 0.043 0.000 0.943 277 D HN 0.339 nan 8.370 nan 0.000 0.488 278 G N 0.471 109.299 108.800 0.048 0.000 2.712 278 G HA2 0.091 4.056 3.960 0.008 0.000 0.212 278 G HA3 0.091 4.056 3.960 0.008 0.000 0.212 278 G C 0.862 175.783 174.900 0.035 0.000 1.142 278 G CA 0.363 45.485 45.100 0.036 0.000 0.789 278 G HN 0.259 nan 8.290 nan 0.000 0.535 279 V N -2.444 117.497 119.914 0.046 0.000 2.904 279 V HA 0.582 4.707 4.120 0.008 0.000 0.305 279 V C -0.377 175.742 176.094 0.041 0.000 1.067 279 V CA -1.400 60.922 62.300 0.037 0.000 1.044 279 V CB 1.793 33.637 31.823 0.035 0.000 1.050 279 V HN -0.030 nan 8.190 nan 0.000 0.475 280 E N 1.424 121.641 120.200 0.028 0.000 2.283 280 E HA 0.566 4.921 4.350 0.008 0.000 0.267 280 E C 0.268 176.888 176.600 0.033 0.000 1.045 280 E CA -0.245 56.172 56.400 0.028 0.000 0.884 280 E CB 1.619 31.329 29.700 0.017 0.000 1.106 280 E HN 1.107 nan 8.360 nan 0.000 0.408 281 A N 0.482 123.326 122.820 0.040 0.000 2.546 281 A HA 0.387 4.711 4.320 0.008 0.000 0.243 281 A C 1.239 178.833 177.584 0.017 0.000 1.063 281 A CA 0.888 52.951 52.037 0.043 0.000 0.757 281 A CB -0.547 18.481 19.000 0.046 0.000 0.991 281 A HN 0.785 nan 8.150 nan 0.000 0.503 282 G N 0.810 109.611 108.800 0.002 0.000 2.179 282 G HA2 -0.280 3.684 3.960 0.008 0.000 0.260 282 G HA3 -0.280 3.684 3.960 0.008 0.000 0.260 282 G C 0.409 175.292 174.900 -0.029 0.000 0.977 282 G CA 0.607 45.697 45.100 -0.017 0.000 0.641 282 G HN 1.206 nan 8.290 nan 0.000 0.533 283 Q N 0.435 120.220 119.800 -0.026 0.000 2.364 283 Q HA 0.451 4.795 4.340 0.008 0.000 0.267 283 Q C 0.387 176.357 176.000 -0.050 0.000 0.999 283 Q CA -0.315 55.470 55.803 -0.029 0.000 0.886 283 Q CB 0.819 29.547 28.738 -0.018 0.000 1.243 283 Q HN 0.241 nan 8.270 nan 0.000 0.415 284 V N 6.269 126.157 119.914 -0.044 0.000 2.455 284 V HA 0.173 4.298 4.120 0.008 0.000 0.273 284 V C 0.261 176.322 176.094 -0.055 0.000 1.045 284 V CA 0.033 62.300 62.300 -0.055 0.000 0.976 284 V CB 0.614 32.410 31.823 -0.044 0.000 0.993 284 V HN 0.669 nan 8.190 nan 0.000 0.475 285 I N 4.200 124.728 120.570 -0.072 0.000 2.359 285 I HA 0.312 4.487 4.170 0.008 0.000 0.294 285 I C 0.471 176.548 176.117 -0.066 0.000 0.987 285 I CA -0.422 60.839 61.300 -0.066 0.000 1.225 285 I CB 1.464 39.415 38.000 -0.082 0.000 1.366 285 I HN 0.505 nan 8.210 nan 0.000 0.466 286 E N 6.009 126.178 120.200 -0.053 0.000 1.893 286 E HA 0.206 4.561 4.350 0.008 0.000 0.269 286 E C 0.565 177.128 176.600 -0.061 0.000 1.129 286 E CA -0.174 56.194 56.400 -0.054 0.000 0.904 286 E CB 1.251 30.925 29.700 -0.042 0.000 1.077 286 E HN 0.768 nan 8.360 nan 0.000 0.407 287 A N 5.851 128.620 122.820 -0.084 0.000 2.015 287 A HA -0.150 4.175 4.320 0.008 0.000 0.219 287 A C 2.084 179.612 177.584 -0.094 0.000 1.163 287 A CA 0.846 52.827 52.037 -0.093 0.000 0.646 287 A CB -0.163 18.759 19.000 -0.131 0.000 0.806 287 A HN 0.507 nan 8.150 nan 0.000 0.448 288 R N 0.266 120.705 120.500 -0.102 0.000 2.080 288 R HA -0.147 4.197 4.340 0.008 0.000 0.236 288 R C 2.337 178.620 176.300 -0.027 0.000 1.137 288 R CA 2.060 58.116 56.100 -0.074 0.000 0.943 288 R CB -0.513 29.767 30.300 -0.032 0.000 0.846 288 R HN 0.590 nan 8.270 nan 0.000 0.431 289 R N -0.228 120.256 120.500 -0.027 0.000 2.062 289 R HA -0.088 4.257 4.340 0.008 0.000 0.229 289 R C 1.325 177.618 176.300 -0.012 0.000 1.128 289 R CA 1.898 57.986 56.100 -0.021 0.000 0.960 289 R CB -0.071 30.210 30.300 -0.032 0.000 0.855 289 R HN 0.205 nan 8.270 nan 0.000 0.432 290 D N -0.210 120.180 120.400 -0.017 0.000 2.301 290 D HA 0.008 4.653 4.640 0.008 0.000 0.206 290 D C 1.682 177.986 176.300 0.006 0.000 0.979 290 D CA 0.677 54.675 54.000 -0.004 0.000 0.874 290 D CB 0.399 41.193 40.800 -0.010 0.000 0.968 290 D HN 0.269 nan 8.370 nan 0.000 0.510 291 L N -0.281 120.940 121.223 -0.004 0.000 2.515 291 L HA 0.280 4.625 4.340 0.008 0.000 0.223 291 L C 1.948 178.824 176.870 0.010 0.000 1.079 291 L CA 0.276 55.121 54.840 0.009 0.000 0.857 291 L CB 0.301 42.361 42.059 0.002 0.000 1.050 291 L HN -0.077 nan 8.230 nan 0.000 0.476 292 A N -0.837 121.984 122.820 0.003 0.000 2.042 292 A HA 0.105 4.430 4.320 0.008 0.000 0.207 292 A C 1.986 179.607 177.584 0.061 0.000 1.598 292 A CA 0.384 52.429 52.037 0.014 0.000 0.818 292 A CB -0.365 18.626 19.000 -0.015 0.000 1.169 292 A HN -0.039 nan 8.150 nan 0.000 0.548 293 V N -0.042 119.915 119.914 0.070 0.000 2.302 293 V HA -0.145 3.980 4.120 0.008 0.000 0.243 293 V C 2.558 178.715 176.094 0.104 0.000 1.036 293 V CA 1.916 64.286 62.300 0.118 0.000 1.020 293 V CB -0.473 31.391 31.823 0.068 0.000 0.657 293 V HN 0.301 nan 8.190 nan 0.000 0.453 294 V N 0.437 120.386 119.914 0.058 0.000 2.307 294 V HA -0.122 4.002 4.120 0.008 0.000 0.245 294 V C 0.018 176.178 176.094 0.110 0.000 1.045 294 V CA 2.391 64.736 62.300 0.075 0.000 1.024 294 V CB -1.732 30.115 31.823 0.039 0.000 0.651 294 V HN 0.504 nan 8.190 nan 0.000 0.449 295 P HA -0.141 nan 4.420 nan 0.000 0.217 295 P C 1.942 179.300 177.300 0.096 0.000 1.150 295 P CA 2.210 65.361 63.100 0.084 0.000 0.832 295 P CB -0.260 31.479 31.700 0.065 0.000 0.787 296 T N -4.083 110.535 114.554 0.106 0.000 2.857 296 T HA -0.178 4.177 4.350 0.008 0.000 0.266 296 T C 1.861 176.633 174.700 0.120 0.000 1.048 296 T CA 1.289 63.453 62.100 0.107 0.000 1.139 296 T CB -1.344 67.584 68.868 0.100 0.000 0.874 296 T HN 0.109 nan 8.240 nan 0.000 0.455 297 H N 1.184 120.304 119.070 0.082 0.000 2.319 297 H HA 0.030 4.592 4.556 0.009 0.000 0.299 297 H C 2.031 177.388 175.328 0.048 0.000 1.092 297 H CA 1.942 58.020 56.048 0.051 0.000 1.302 297 H CB -0.613 29.144 29.762 -0.009 0.000 1.373 297 H HN 0.221 nan 8.280 nan 0.000 0.497 298 V N -0.143 119.786 119.914 0.025 0.000 2.453 298 V HA -0.220 3.905 4.120 0.008 0.000 0.247 298 V C 2.395 178.482 176.094 -0.012 0.000 1.048 298 V CA 2.000 64.298 62.300 -0.004 0.000 1.049 298 V CB -0.702 31.177 31.823 0.093 0.000 0.672 298 V HN 0.558 nan 8.190 nan 0.000 0.457 299 T N 0.092 114.667 114.554 0.034 0.000 2.635 299 T HA -0.301 4.054 4.350 0.008 0.000 0.267 299 T C 1.904 176.619 174.700 0.025 0.000 1.040 299 T CA 2.373 64.515 62.100 0.070 0.000 1.156 299 T CB -0.329 68.606 68.868 0.111 0.000 0.863 299 T HN 0.343 nan 8.240 nan 0.000 0.430 300 M N 1.489 121.081 119.600 -0.013 0.000 2.200 300 M HA 0.227 4.712 4.480 0.008 0.000 0.265 300 M C 2.292 178.556 176.300 -0.060 0.000 1.066 300 M CA 1.158 56.452 55.300 -0.010 0.000 1.127 300 M CB -0.825 31.780 32.600 0.009 0.000 1.379 300 M HN 0.196 nan 8.290 nan 0.000 0.420 301 A N 0.049 122.790 122.820 -0.131 0.000 1.933 301 A HA -0.166 4.159 4.320 0.008 0.000 0.218 301 A C 2.313 179.864 177.584 -0.055 0.000 1.175 301 A CA 1.682 53.686 52.037 -0.055 0.000 0.628 301 A CB -0.626 18.325 19.000 -0.081 0.000 0.814 301 A HN 0.573 nan 8.150 nan 0.000 0.444 302 R N -0.753 119.713 120.500 -0.056 0.000 2.115 302 R HA -0.033 4.312 4.340 0.008 0.000 0.226 302 R C 2.031 178.243 176.300 -0.146 0.000 1.100 302 R CA 1.257 57.331 56.100 -0.043 0.000 0.980 302 R CB -0.430 29.887 30.300 0.028 0.000 0.875 302 R HN 0.424 nan 8.270 nan 0.000 0.445 303 V N 1.609 121.356 119.914 -0.278 0.000 2.295 303 V HA -0.238 3.887 4.120 0.008 0.000 0.246 303 V C 2.306 178.080 176.094 -0.534 0.000 1.049 303 V CA 1.639 63.556 62.300 -0.639 0.000 1.024 303 V CB -0.402 30.957 31.823 -0.773 0.000 0.648 303 V HN 0.273 nan 8.190 nan 0.000 0.447 304 L N -1.009 120.009 121.223 -0.341 0.000 2.131 304 L HA -0.122 4.223 4.340 0.008 0.000 0.210 304 L C 1.200 177.903 176.870 -0.278 0.000 1.092 304 L CA 1.003 55.645 54.840 -0.330 0.000 0.759 304 L CB -0.432 41.537 42.059 -0.150 0.000 0.903 304 L HN 0.459 nan 8.230 nan 0.000 0.435 305 Q N 0.163 119.850 119.800 -0.188 0.000 2.461 305 Q HA -0.158 4.186 4.340 0.008 0.000 0.298 305 Q C -0.919 175.020 176.000 -0.102 0.000 1.399 305 Q CA 0.191 55.926 55.803 -0.114 0.000 0.778 305 Q CB -1.586 27.093 28.738 -0.099 0.000 1.130 305 Q HN 0.408 nan 8.270 nan 0.000 0.407 306 L N -0.483 120.688 121.223 -0.086 0.000 2.319 306 L HA 0.663 5.007 4.340 0.008 0.000 0.267 306 L C -2.012 174.846 176.870 -0.019 0.000 1.011 306 L CA -2.527 52.257 54.840 -0.092 0.000 0.818 306 L CB 1.115 43.069 42.059 -0.175 0.000 1.316 306 L HN -0.106 nan 8.230 nan 0.000 0.432 307 P HA -0.009 nan 4.420 nan 0.000 0.265 307 P C -0.439 176.952 177.300 0.152 0.000 1.187 307 P CA 0.345 63.475 63.100 0.050 0.000 0.766 307 P CB 0.452 32.171 31.700 0.032 0.000 0.820 308 E N 0.941 121.228 120.200 0.144 0.000 2.498 308 E HA -0.036 4.319 4.350 0.008 0.000 0.203 308 E C 0.337 177.079 176.600 0.236 0.000 1.013 308 E CA 0.134 56.643 56.400 0.183 0.000 0.927 308 E CB 0.160 29.924 29.700 0.107 0.000 1.012 308 E HN 0.542 nan 8.360 nan 0.000 0.482 309 D N 0.090 120.602 120.400 0.186 0.000 2.339 309 D HA -0.065 4.580 4.640 0.008 0.000 0.217 309 D C 0.501 176.864 176.300 0.105 0.000 1.050 309 D CA 0.153 54.229 54.000 0.127 0.000 0.856 309 D CB 0.114 40.966 40.800 0.087 0.000 0.922 309 D HN -0.104 nan 8.370 nan 0.000 0.518 310 D N -0.105 120.384 120.400 0.147 0.000 2.491 310 D HA 0.339 4.984 4.640 0.008 0.000 0.228 310 D C 1.723 177.888 176.300 -0.225 0.000 1.183 310 D CA -0.003 54.028 54.000 0.050 0.000 0.827 310 D CB 0.304 41.224 40.800 0.201 0.000 0.989 310 D HN 0.115 nan 8.370 nan 0.000 0.494 311 A N 0.212 122.790 122.820 -0.403 0.000 1.940 311 A HA -0.199 4.125 4.320 0.008 0.000 0.219 311 A C 1.856 179.160 177.584 -0.467 0.000 1.176 311 A CA 1.444 53.020 52.037 -0.767 0.000 0.631 311 A CB -0.152 18.593 19.000 -0.424 0.000 0.814 311 A HN 0.192 nan 8.150 nan 0.000 0.446 312 D N -0.184 120.062 120.400 -0.256 0.000 2.123 312 D HA 0.007 4.652 4.640 0.008 0.000 0.200 312 D C 2.233 178.410 176.300 -0.205 0.000 0.976 312 D CA 1.462 55.339 54.000 -0.204 0.000 0.831 312 D CB -0.377 40.345 40.800 -0.129 0.000 0.974 312 D HN 0.431 nan 8.370 nan 0.000 0.469 313 A N 0.643 123.361 122.820 -0.170 0.000 1.968 313 A HA -0.068 4.257 4.320 0.008 0.000 0.217 313 A C 2.488 179.966 177.584 -0.176 0.000 1.169 313 A CA 0.732 52.651 52.037 -0.196 0.000 0.638 313 A CB -0.541 18.355 19.000 -0.174 0.000 0.812 313 A HN 0.115 nan 8.150 nan 0.000 0.446 314 V N -0.076 119.750 119.914 -0.147 0.000 2.407 314 V HA -0.306 3.818 4.120 0.008 0.000 0.248 314 V C 2.557 178.519 176.094 -0.220 0.000 1.055 314 V CA 2.203 64.418 62.300 -0.141 0.000 1.049 314 V CB -0.656 30.981 31.823 -0.310 0.000 0.662 314 V HN 0.722 nan 8.190 nan 0.000 0.455 315 M N -0.414 118.934 119.600 -0.421 0.000 2.086 315 M HA -0.173 4.312 4.480 0.008 0.000 0.261 315 M C 2.278 178.554 176.300 -0.040 0.000 1.067 315 M CA 1.849 56.938 55.300 -0.352 0.000 1.116 315 M CB -0.211 32.159 32.600 -0.383 0.000 1.348 315 M HN 0.280 nan 8.290 nan 0.000 0.407 316 E N 0.514 120.658 120.200 -0.092 0.000 2.110 316 E HA -0.138 4.217 4.350 0.008 0.000 0.193 316 E C 2.020 178.635 176.600 0.025 0.000 0.988 316 E CA 1.409 57.794 56.400 -0.025 0.000 0.804 316 E CB -0.449 29.187 29.700 -0.106 0.000 0.745 316 E HN 0.653 nan 8.360 nan 0.000 0.458 317 A N 1.286 124.067 122.820 -0.064 0.000 1.877 317 A HA -0.164 4.160 4.320 0.008 0.000 0.216 317 A C 2.179 179.734 177.584 -0.047 0.000 1.186 317 A CA 1.487 53.479 52.037 -0.074 0.000 0.620 317 A CB -0.316 18.652 19.000 -0.052 0.000 0.822 317 A HN 0.110 nan 8.150 nan 0.000 0.443 318 M N -1.636 117.982 119.600 0.030 0.000 2.229 318 M HA -0.013 4.472 4.480 0.008 0.000 0.264 318 M C 2.030 178.423 176.300 0.155 0.000 1.063 318 M CA 0.888 56.238 55.300 0.083 0.000 1.114 318 M CB -1.444 31.286 32.600 0.217 0.000 1.387 318 M HN 0.577 nan 8.290 nan 0.000 0.420 319 F N 1.819 121.812 119.950 0.071 0.000 2.095 319 F HA -0.198 4.332 4.527 0.005 0.000 0.298 319 F C 2.118 177.955 175.800 0.061 0.000 1.104 319 F CA 1.806 59.852 58.000 0.076 0.000 1.232 319 F CB -0.275 38.753 39.000 0.048 0.000 0.987 319 F HN 0.235 nan 8.300 nan 0.000 0.475 320 E N 0.190 120.415 120.200 0.041 0.000 2.077 320 E HA -0.186 4.169 4.350 0.008 0.000 0.193 320 E C 2.334 178.874 176.600 -0.100 0.000 0.989 320 E CA 0.995 57.354 56.400 -0.069 0.000 0.800 320 E CB -0.432 29.287 29.700 0.032 0.000 0.746 320 E HN 0.513 nan 8.360 nan 0.000 0.452 321 A N 0.817 123.592 122.820 -0.074 0.000 2.015 321 A HA -0.107 4.218 4.320 0.008 0.000 0.219 321 A C 2.009 179.793 177.584 0.333 0.000 1.163 321 A CA 0.936 52.976 52.037 0.005 0.000 0.646 321 A CB -0.121 18.655 19.000 -0.373 0.000 0.806 321 A HN 0.117 nan 8.150 nan 0.000 0.448 322 M N -0.446 119.258 119.600 0.173 0.000 2.558 322 M HA 0.142 4.626 4.480 0.008 0.000 0.255 322 M C 1.730 178.034 176.300 0.006 0.000 1.113 322 M CA 0.576 55.985 55.300 0.182 0.000 1.097 322 M CB -1.012 31.669 32.600 0.134 0.000 1.426 322 M HN 0.393 nan 8.290 nan 0.000 0.488 323 L N 0.423 121.574 121.223 -0.121 0.000 2.042 323 L HA -0.209 4.136 4.340 0.008 0.000 0.210 323 L C 2.480 179.312 176.870 -0.063 0.000 1.076 323 L CA 1.394 56.149 54.840 -0.142 0.000 0.749 323 L CB -0.778 41.172 42.059 -0.181 0.000 0.893 323 L HN 0.381 nan 8.230 nan 0.000 0.432 324 M N -2.011 117.591 119.600 0.003 0.000 2.686 324 M HA -0.055 4.430 4.480 0.008 0.000 0.246 324 M C 1.465 177.688 176.300 -0.128 0.000 1.096 324 M CA 1.158 56.450 55.300 -0.013 0.000 1.076 324 M CB -0.136 32.517 32.600 0.089 0.000 1.504 324 M HN 0.109 nan 8.290 nan 0.000 0.524 325 Q N 1.014 120.689 119.800 -0.209 0.000 2.451 325 Q HA 0.197 4.542 4.340 0.008 0.000 0.206 325 Q C 0.724 176.424 176.000 -0.502 0.000 0.947 325 Q CA 0.313 55.795 55.803 -0.536 0.000 0.937 325 Q CB -0.041 28.240 28.738 -0.761 0.000 1.025 325 Q HN 0.651 nan 8.270 nan 0.000 0.511 326 S N 0.184 115.740 115.700 -0.240 0.000 2.563 326 S HA 0.147 4.622 4.470 0.008 0.000 0.284 326 S C 1.280 175.692 174.600 -0.313 0.000 1.331 326 S CA 0.307 58.392 58.200 -0.191 0.000 1.047 326 S CB 0.875 64.015 63.200 -0.100 0.000 0.859 326 S HN 0.366 nan 8.310 nan 0.000 0.514 327 A N 3.683 126.238 122.820 -0.443 0.000 2.125 327 A HA 0.057 4.382 4.320 0.008 0.000 0.219 327 A C 0.881 178.248 177.584 -0.362 0.000 1.156 327 A CA 1.024 52.707 52.037 -0.590 0.000 0.671 327 A CB -0.208 18.028 19.000 -1.273 0.000 0.794 327 A HN 0.888 nan 8.150 nan 0.000 0.459 328 E N 0.232 120.304 120.200 -0.214 0.000 3.374 328 E HA 0.235 4.590 4.350 0.008 0.000 0.223 328 E C -2.791 173.771 176.600 -0.064 0.000 1.210 328 E CA -1.965 54.383 56.400 -0.087 0.000 0.987 328 E CB 0.830 30.537 29.700 0.012 0.000 1.322 328 E HN 0.255 nan 8.360 nan 0.000 0.404 329 P HA -0.006 nan 4.420 nan 0.000 0.267 329 P C -0.443 176.838 177.300 -0.031 0.000 1.200 329 P CA 0.016 63.081 63.100 -0.058 0.000 0.772 329 P CB 0.724 32.386 31.700 -0.062 0.000 0.855 330 A N 2.192 125.001 122.820 -0.019 0.000 2.332 330 A HA 0.218 4.543 4.320 0.008 0.000 0.258 330 A C -0.006 177.575 177.584 -0.005 0.000 1.087 330 A CA -0.426 51.607 52.037 -0.007 0.000 0.802 330 A CB -0.163 18.839 19.000 0.003 0.000 1.042 330 A HN 0.471 nan 8.150 nan 0.000 0.489 331 D N 0.172 120.572 120.400 -0.001 0.000 2.493 331 D HA 0.370 5.015 4.640 0.008 0.000 0.240 331 D C 1.331 177.635 176.300 0.007 0.000 1.142 331 D CA 2.080 56.081 54.000 0.001 0.000 0.872 331 D CB 0.638 41.439 40.800 0.003 0.000 1.173 331 D HN 1.090 nan 8.370 nan 0.000 0.467 332 G N 2.865 111.670 108.800 0.008 0.000 2.217 332 G HA2 -0.305 3.660 3.960 0.008 0.000 0.246 332 G HA3 -0.305 3.660 3.960 0.008 0.000 0.246 332 G C 1.002 175.912 174.900 0.017 0.000 0.990 332 G CA 0.287 45.396 45.100 0.014 0.000 0.627 332 G HN 0.491 nan 8.290 nan 0.000 0.522 333 D N 0.379 120.786 120.400 0.011 0.000 2.178 333 D HA 0.026 4.671 4.640 0.008 0.000 0.202 333 D C 2.638 178.959 176.300 0.035 0.000 0.974 333 D CA 1.306 55.313 54.000 0.011 0.000 0.841 333 D CB -0.230 40.566 40.800 -0.007 0.000 0.953 333 D HN 0.379 nan 8.370 nan 0.000 0.478 334 V N 1.608 121.545 119.914 0.038 0.000 2.427 334 V HA -0.189 3.936 4.120 0.008 0.000 0.248 334 V C 1.806 177.939 176.094 0.065 0.000 1.051 334 V CA 1.560 63.899 62.300 0.065 0.000 1.048 334 V CB -0.331 31.521 31.823 0.049 0.000 0.666 334 V HN 0.111 nan 8.190 nan 0.000 0.456 335 D N 0.105 120.532 120.400 0.044 0.000 2.144 335 D HA -0.139 4.506 4.640 0.008 0.000 0.200 335 D C 2.361 178.688 176.300 0.045 0.000 0.978 335 D CA 1.061 55.086 54.000 0.042 0.000 0.833 335 D CB -0.230 40.588 40.800 0.030 0.000 0.961 335 D HN 0.429 nan 8.370 nan 0.000 0.470 336 R N 0.925 121.449 120.500 0.039 0.000 2.096 336 R HA -0.047 4.298 4.340 0.008 0.000 0.235 336 R C 2.328 178.649 176.300 0.034 0.000 1.127 336 R CA 1.280 57.399 56.100 0.032 0.000 0.968 336 R CB -0.265 30.048 30.300 0.022 0.000 0.861 336 R HN 0.096 nan 8.270 nan 0.000 0.440 337 A N 1.244 124.105 122.820 0.067 0.000 1.930 337 A HA -0.029 4.296 4.320 0.008 0.000 0.217 337 A C 2.373 180.045 177.584 0.147 0.000 1.175 337 A CA 1.413 53.511 52.037 0.101 0.000 0.627 337 A CB -0.537 18.599 19.000 0.226 0.000 0.815 337 A HN 0.377 nan 8.150 nan 0.000 0.443 338 A N -0.419 122.477 122.820 0.126 0.000 1.933 338 A HA -0.010 4.315 4.320 0.008 0.000 0.218 338 A C 2.216 179.863 177.584 0.104 0.000 1.175 338 A CA 1.800 53.910 52.037 0.121 0.000 0.628 338 A CB -0.882 18.165 19.000 0.078 0.000 0.814 338 A HN 0.365 nan 8.150 nan 0.000 0.444 339 V N -0.175 119.780 119.914 0.068 0.000 2.295 339 V HA -0.249 3.876 4.120 0.008 0.000 0.246 339 V C 3.072 179.199 176.094 0.055 0.000 1.049 339 V CA 1.988 64.321 62.300 0.056 0.000 1.024 339 V CB -1.296 30.547 31.823 0.033 0.000 0.648 339 V HN 0.619 nan 8.190 nan 0.000 0.447 340 A N -0.496 122.322 122.820 -0.004 0.000 1.877 340 A HA -0.201 4.124 4.320 0.008 0.000 0.216 340 A C 2.028 179.549 177.584 -0.105 0.000 1.186 340 A CA 1.944 53.929 52.037 -0.086 0.000 0.620 340 A CB -0.757 18.102 19.000 -0.236 0.000 0.822 340 A HN 0.463 nan 8.150 nan 0.000 0.443 341 F N 0.429 120.361 119.950 -0.029 0.000 2.293 341 F HA 0.040 4.572 4.527 0.009 0.000 0.300 341 F C 2.559 178.355 175.800 -0.008 0.000 1.086 341 F CA 0.685 58.647 58.000 -0.063 0.000 1.375 341 F CB -0.792 38.111 39.000 -0.161 0.000 1.045 341 F HN 0.272 nan 8.300 nan 0.000 0.516 342 G N -1.082 107.826 108.800 0.180 0.000 2.421 342 G HA2 -0.355 3.610 3.960 0.008 0.000 0.216 342 G HA3 -0.355 3.610 3.960 0.008 0.000 0.216 342 G C 1.623 176.596 174.900 0.122 0.000 1.171 342 G CA 0.952 46.127 45.100 0.124 0.000 0.775 342 G HN 0.400 nan 8.290 nan 0.000 0.543 343 Y N 1.208 121.520 120.300 0.020 0.000 2.097 343 Y HA -0.089 4.467 4.550 0.010 0.000 0.282 343 Y C 2.584 178.504 175.900 0.032 0.000 1.152 343 Y CA 1.655 59.764 58.100 0.014 0.000 1.136 343 Y CB -0.335 38.121 38.460 -0.007 0.000 0.975 343 Y HN 0.113 nan 8.280 nan 0.000 0.498 344 L N -1.003 120.257 121.223 0.061 0.000 2.093 344 L HA -0.202 4.143 4.340 0.008 0.000 0.208 344 L C 2.506 179.368 176.870 -0.014 0.000 1.085 344 L CA 1.409 56.251 54.840 0.003 0.000 0.755 344 L CB -0.651 41.478 42.059 0.117 0.000 0.904 344 L HN 0.125 nan 8.230 nan 0.000 0.435 345 S N -0.152 115.572 115.700 0.039 0.000 2.383 345 S HA -0.099 4.376 4.470 0.008 0.000 0.227 345 S C 2.170 176.737 174.600 -0.054 0.000 1.026 345 S CA 1.100 59.308 58.200 0.013 0.000 0.981 345 S CB -0.152 63.071 63.200 0.039 0.000 0.818 345 S HN 0.487 nan 8.310 nan 0.000 0.472 346 A N 1.912 124.679 122.820 -0.089 0.000 1.929 346 A HA -0.024 4.301 4.320 0.008 0.000 0.216 346 A C 2.135 179.615 177.584 -0.173 0.000 1.176 346 A CA 0.850 52.819 52.037 -0.113 0.000 0.628 346 A CB -0.269 18.674 19.000 -0.095 0.000 0.816 346 A HN 0.209 nan 8.150 nan 0.000 0.444 347 R N -0.281 120.048 120.500 -0.286 0.000 2.075 347 R HA -0.047 4.298 4.340 0.008 0.000 0.232 347 R C 2.085 178.253 176.300 -0.219 0.000 1.126 347 R CA 1.371 57.298 56.100 -0.288 0.000 0.963 347 R CB -1.362 28.694 30.300 -0.406 0.000 0.858 347 R HN 0.413 nan 8.270 nan 0.000 0.435 348 V N 1.389 121.187 119.914 -0.193 0.000 2.358 348 V HA -0.195 3.930 4.120 0.008 0.000 0.246 348 V C 2.524 178.532 176.094 -0.142 0.000 1.047 348 V CA 1.770 63.955 62.300 -0.193 0.000 1.035 348 V CB -0.860 30.890 31.823 -0.123 0.000 0.658 348 V HN 0.301 nan 8.190 nan 0.000 0.452 349 A N -0.354 122.402 122.820 -0.107 0.000 1.902 349 A HA -0.287 4.038 4.320 0.008 0.000 0.217 349 A C 2.296 179.828 177.584 -0.087 0.000 1.181 349 A CA 2.066 54.053 52.037 -0.083 0.000 0.623 349 A CB -0.494 18.469 19.000 -0.063 0.000 0.818 349 A HN 0.640 nan 8.150 nan 0.000 0.443 350 E N -0.609 119.532 120.200 -0.098 0.000 2.072 350 E HA -0.182 4.173 4.350 0.008 0.000 0.191 350 E C 2.031 178.575 176.600 -0.093 0.000 0.985 350 E CA 1.344 57.692 56.400 -0.086 0.000 0.801 350 E CB -0.199 29.449 29.700 -0.087 0.000 0.750 350 E HN 0.672 nan 8.360 nan 0.000 0.452 351 M N 0.264 119.789 119.600 -0.126 0.000 2.175 351 M HA -0.129 4.356 4.480 0.008 0.000 0.264 351 M C 2.223 178.453 176.300 -0.116 0.000 1.063 351 M CA 1.161 56.380 55.300 -0.135 0.000 1.119 351 M CB -0.038 32.433 32.600 -0.214 0.000 1.377 351 M HN 0.193 nan 8.290 nan 0.000 0.415 352 L N -0.602 120.553 121.223 -0.112 0.000 2.240 352 L HA -0.114 4.231 4.340 0.008 0.000 0.211 352 L C 2.398 179.226 176.870 -0.070 0.000 1.106 352 L CA 0.635 55.419 54.840 -0.093 0.000 0.793 352 L CB -0.543 41.462 42.059 -0.089 0.000 0.927 352 L HN 0.253 nan 8.230 nan 0.000 0.446 353 E N 0.896 121.057 120.200 -0.064 0.000 2.106 353 E HA -0.227 4.127 4.350 0.008 0.000 0.192 353 E C 1.588 178.161 176.600 -0.045 0.000 0.984 353 E CA 1.564 57.935 56.400 -0.049 0.000 0.806 353 E CB -0.011 29.663 29.700 -0.044 0.000 0.750 353 E HN 0.319 nan 8.360 nan 0.000 0.458 354 D N 0.167 120.537 120.400 -0.051 0.000 2.117 354 D HA -0.147 4.498 4.640 0.008 0.000 0.197 354 D C 1.702 177.976 176.300 -0.044 0.000 0.987 354 D CA 1.220 55.194 54.000 -0.044 0.000 0.829 354 D CB -0.248 40.524 40.800 -0.046 0.000 0.961 354 D HN 0.245 nan 8.370 nan 0.000 0.460 355 K N 0.522 120.889 120.400 -0.055 0.000 2.148 355 K HA -0.112 4.213 4.320 0.008 0.000 0.204 355 K C 2.351 178.925 176.600 -0.043 0.000 1.050 355 K CA 1.240 57.494 56.287 -0.054 0.000 0.942 355 K CB 0.133 32.589 32.500 -0.074 0.000 0.724 355 K HN 0.013 nan 8.250 nan 0.000 0.446 356 R N 0.463 120.938 120.500 -0.041 0.000 2.081 356 R HA -0.074 4.271 4.340 0.008 0.000 0.235 356 R C 2.216 178.501 176.300 -0.025 0.000 1.131 356 R CA 1.971 58.051 56.100 -0.032 0.000 0.960 356 R CB -1.437 28.845 30.300 -0.031 0.000 0.856 356 R HN 0.118 nan 8.270 nan 0.000 0.436 357 V N 1.116 121.015 119.914 -0.025 0.000 2.488 357 V HA -0.012 4.113 4.120 0.008 0.000 0.246 357 V C 0.197 176.281 176.094 -0.017 0.000 1.046 357 V CA 1.040 63.328 62.300 -0.019 0.000 1.053 357 V CB -0.174 31.637 31.823 -0.019 0.000 0.679 357 V HN 0.603 nan 8.190 nan 0.000 0.458 358 N N 0.520 119.209 118.700 -0.020 0.000 2.790 358 N HA 0.305 5.050 4.740 0.008 0.000 0.256 358 N C -2.927 172.571 175.510 -0.019 0.000 1.409 358 N CA -0.868 52.173 53.050 -0.016 0.000 0.799 358 N CB 1.567 40.045 38.487 -0.015 0.000 1.170 358 N HN 0.276 nan 8.380 nan 0.000 0.507 359 P HA 0.184 nan 4.420 nan 0.000 0.271 359 P C 0.586 177.878 177.300 -0.012 0.000 1.218 359 P CA 0.024 63.112 63.100 -0.019 0.000 0.780 359 P CB 1.176 32.868 31.700 -0.013 0.000 0.901 360 G N 1.194 109.984 108.800 -0.018 0.000 2.890 360 G HA2 0.468 4.433 3.960 0.008 0.000 0.189 360 G HA3 0.468 4.433 3.960 0.008 0.000 0.189 360 G C -0.747 174.162 174.900 0.014 0.000 1.342 360 G CA -0.441 44.656 45.100 -0.004 0.000 1.026 360 G HN 0.533 nan 8.290 nan 0.000 0.579 361 D N -0.981 119.443 120.400 0.039 0.000 2.940 361 D HA 0.338 4.983 4.640 0.008 0.000 0.366 361 D C 0.576 176.975 176.300 0.165 0.000 1.446 361 D CA -0.184 53.877 54.000 0.101 0.000 0.780 361 D CB 0.281 41.152 40.800 0.120 0.000 1.206 361 D HN 0.581 nan 8.370 nan 0.000 0.454 362 G N -0.038 108.752 108.800 -0.016 0.000 2.642 362 G HA2 0.380 4.345 3.960 0.008 0.000 0.291 362 G HA3 0.380 4.345 3.960 0.008 0.000 0.291 362 G C 0.577 175.009 174.900 -0.781 0.000 1.345 362 G CA -0.763 44.181 45.100 -0.260 0.000 1.043 362 G HN 0.165 nan 8.290 nan 0.000 0.528 363 L N 0.126 120.525 121.223 -1.374 0.000 2.141 363 L HA 0.098 4.443 4.340 0.008 0.000 0.209 363 L C 2.849 179.251 176.870 -0.780 0.000 1.094 363 L CA 2.642 56.498 54.840 -1.640 0.000 0.763 363 L CB -0.678 40.450 42.059 -1.551 0.000 0.908 363 L HN 0.517 nan 8.230 nan 0.000 0.437 364 A N -0.618 121.904 122.820 -0.496 0.000 1.902 364 A HA -0.217 4.108 4.320 0.008 0.000 0.217 364 A C 2.006 179.449 177.584 -0.235 0.000 1.181 364 A CA 1.875 53.728 52.037 -0.307 0.000 0.623 364 A CB -0.824 18.040 19.000 -0.227 0.000 0.818 364 A HN 0.592 nan 8.150 nan 0.000 0.443 365 D N -0.488 119.786 120.400 -0.209 0.000 2.144 365 D HA -0.123 4.522 4.640 0.008 0.000 0.199 365 D C 2.153 178.404 176.300 -0.082 0.000 0.984 365 D CA 1.532 55.464 54.000 -0.113 0.000 0.834 365 D CB -0.205 40.555 40.800 -0.067 0.000 0.955 365 D HN 0.452 nan 8.370 nan 0.000 0.465 366 S N 0.296 115.931 115.700 -0.108 0.000 2.368 366 S HA -0.088 4.387 4.470 0.008 0.000 0.225 366 S C 2.193 176.762 174.600 -0.051 0.000 1.030 366 S CA 0.541 58.745 58.200 0.008 0.000 0.999 366 S CB -0.149 63.145 63.200 0.157 0.000 0.844 366 S HN 0.150 nan 8.310 nan 0.000 0.459 367 L N 0.916 122.050 121.223 -0.148 0.000 2.056 367 L HA -0.018 4.327 4.340 0.008 0.000 0.207 367 L C 2.387 179.213 176.870 -0.072 0.000 1.078 367 L CA 0.947 55.717 54.840 -0.118 0.000 0.749 367 L CB -0.460 41.496 42.059 -0.173 0.000 0.901 367 L HN 0.329 nan 8.230 nan 0.000 0.433 368 L N -0.609 120.567 121.223 -0.078 0.000 2.083 368 L HA -0.227 4.118 4.340 0.008 0.000 0.209 368 L C 2.138 178.991 176.870 -0.029 0.000 1.083 368 L CA 1.022 55.832 54.840 -0.051 0.000 0.752 368 L CB -0.651 41.373 42.059 -0.057 0.000 0.899 368 L HN 0.269 nan 8.230 nan 0.000 0.433 369 D N 0.234 120.622 120.400 -0.021 0.000 2.144 369 D HA -0.122 4.523 4.640 0.008 0.000 0.200 369 D C 2.255 178.557 176.300 0.004 0.000 0.978 369 D CA 1.408 55.408 54.000 -0.001 0.000 0.833 369 D CB -0.012 40.797 40.800 0.015 0.000 0.961 369 D HN 0.290 nan 8.370 nan 0.000 0.470 370 A N 0.847 123.669 122.820 0.004 0.000 1.933 370 A HA -0.020 4.305 4.320 0.008 0.000 0.218 370 A C 2.270 179.861 177.584 0.012 0.000 1.175 370 A CA 2.011 54.055 52.037 0.011 0.000 0.628 370 A CB -0.554 18.450 19.000 0.007 0.000 0.814 370 A HN 0.232 nan 8.150 nan 0.000 0.444 371 A N -0.451 122.371 122.820 0.003 0.000 1.897 371 A HA -0.106 4.219 4.320 0.008 0.000 0.215 371 A C 2.249 179.836 177.584 0.005 0.000 1.181 371 A CA 1.477 53.519 52.037 0.007 0.000 0.620 371 A CB -0.487 18.511 19.000 -0.003 0.000 0.821 371 A HN 0.509 nan 8.150 nan 0.000 0.443 372 R N -0.252 120.247 120.500 -0.000 0.000 2.096 372 R HA -0.108 4.237 4.340 0.008 0.000 0.235 372 R C 2.005 178.308 176.300 0.004 0.000 1.127 372 R CA 1.349 57.449 56.100 -0.000 0.000 0.968 372 R CB -0.309 29.989 30.300 -0.003 0.000 0.861 372 R HN 0.438 nan 8.270 nan 0.000 0.440 373 A N -0.456 122.369 122.820 0.008 0.000 2.206 373 A HA 0.151 4.475 4.320 0.008 0.000 0.211 373 A C 1.387 178.980 177.584 0.015 0.000 1.158 373 A CA 0.925 52.968 52.037 0.011 0.000 0.761 373 A CB -0.180 18.829 19.000 0.014 0.000 0.801 373 A HN 0.584 nan 8.150 nan 0.000 0.473 374 G N -0.712 108.098 108.800 0.017 0.000 2.143 374 G HA2 -0.290 3.675 3.960 0.008 0.000 0.249 374 G HA3 -0.290 3.675 3.960 0.008 0.000 0.249 374 G C 0.536 175.459 174.900 0.039 0.000 0.981 374 G CA 0.679 45.791 45.100 0.021 0.000 0.665 374 G HN 0.604 nan 8.290 nan 0.000 0.528 375 E N -0.445 119.784 120.200 0.048 0.000 2.158 375 E HA 0.203 4.558 4.350 0.008 0.000 0.191 375 E C 1.608 178.294 176.600 0.143 0.000 0.982 375 E CA 1.183 57.627 56.400 0.074 0.000 0.823 375 E CB 0.160 29.888 29.700 0.046 0.000 0.766 375 E HN 0.909 nan 8.360 nan 0.000 0.468 376 I N -2.512 118.127 120.570 0.114 0.000 3.174 376 I HA 0.390 4.565 4.170 0.008 0.000 0.313 376 I C 0.066 176.238 176.117 0.091 0.000 1.155 376 I CA -1.265 60.136 61.300 0.168 0.000 0.977 376 I CB 2.037 40.097 38.000 0.101 0.000 1.248 376 I HN -0.232 nan 8.210 nan 0.000 0.453 377 T N -1.771 112.836 114.554 0.089 0.000 2.816 377 T HA 0.223 4.578 4.350 0.008 0.000 0.282 377 T C 0.797 175.512 174.700 0.024 0.000 0.993 377 T CA 0.048 62.170 62.100 0.036 0.000 0.994 377 T CB 1.644 70.525 68.868 0.021 0.000 1.025 377 T HN 0.914 nan 8.240 nan 0.000 0.529 378 E N 0.331 120.535 120.200 0.008 0.000 2.077 378 E HA -0.180 4.175 4.350 0.008 0.000 0.193 378 E C 2.182 178.781 176.600 -0.001 0.000 0.989 378 E CA 1.492 57.891 56.400 -0.002 0.000 0.800 378 E CB -0.273 29.422 29.700 -0.008 0.000 0.746 378 E HN 0.817 nan 8.360 nan 0.000 0.452 379 S N 0.174 115.876 115.700 0.003 0.000 2.382 379 S HA -0.172 4.303 4.470 0.008 0.000 0.228 379 S C 1.781 176.388 174.600 0.012 0.000 1.027 379 S CA 1.201 59.403 58.200 0.003 0.000 0.991 379 S CB -0.255 62.947 63.200 0.003 0.000 0.823 379 S HN 0.306 nan 8.310 nan 0.000 0.469 380 E N 1.677 121.894 120.200 0.030 0.000 2.106 380 E HA 0.040 4.395 4.350 0.008 0.000 0.192 380 E C 2.433 179.043 176.600 0.017 0.000 0.984 380 E CA 0.885 57.310 56.400 0.043 0.000 0.806 380 E CB -0.392 29.361 29.700 0.088 0.000 0.750 380 E HN 0.689 nan 8.360 nan 0.000 0.458 381 A N 1.128 123.949 122.820 0.002 0.000 1.877 381 A HA -0.179 4.146 4.320 0.008 0.000 0.216 381 A C 2.165 179.732 177.584 -0.028 0.000 1.186 381 A CA 1.143 53.165 52.037 -0.026 0.000 0.620 381 A CB -0.570 18.411 19.000 -0.032 0.000 0.822 381 A HN 0.134 nan 8.150 nan 0.000 0.443 382 I N -0.344 120.214 120.570 -0.019 0.000 2.202 382 I HA -0.250 3.925 4.170 0.008 0.000 0.242 382 I C 2.968 179.087 176.117 0.003 0.000 1.091 382 I CA 1.043 62.331 61.300 -0.020 0.000 1.368 382 I CB -0.310 37.676 38.000 -0.022 0.000 1.058 382 I HN 0.353 nan 8.210 nan 0.000 0.410 383 A N 0.171 122.998 122.820 0.011 0.000 1.933 383 A HA -0.189 4.136 4.320 0.008 0.000 0.218 383 A C 2.372 180.000 177.584 0.073 0.000 1.175 383 A CA 2.374 54.428 52.037 0.028 0.000 0.628 383 A CB -1.029 17.976 19.000 0.009 0.000 0.814 383 A HN 0.380 nan 8.150 nan 0.000 0.444 384 T N 0.177 114.771 114.554 0.067 0.000 2.821 384 T HA -0.034 4.320 4.350 0.008 0.000 0.267 384 T C 1.771 176.563 174.700 0.153 0.000 1.046 384 T CA 1.352 63.530 62.100 0.128 0.000 1.139 384 T CB -0.366 68.520 68.868 0.030 0.000 0.871 384 T HN 0.419 nan 8.240 nan 0.000 0.454 385 I N 0.792 121.389 120.570 0.045 0.000 2.226 385 I HA -0.139 4.036 4.170 0.008 0.000 0.245 385 I C 2.323 178.532 176.117 0.153 0.000 1.100 385 I CA 1.058 62.383 61.300 0.041 0.000 1.374 385 I CB -0.307 37.664 38.000 -0.048 0.000 1.057 385 I HN 0.190 nan 8.210 nan 0.000 0.413 386 L N 0.106 121.411 121.223 0.136 0.000 2.017 386 L HA -0.193 4.152 4.340 0.008 0.000 0.208 386 L C 2.468 179.497 176.870 0.264 0.000 1.073 386 L CA 1.387 56.345 54.840 0.196 0.000 0.745 386 L CB -0.084 42.059 42.059 0.140 0.000 0.894 386 L HN -0.034 nan 8.230 nan 0.000 0.432 387 V N -0.570 119.488 119.914 0.240 0.000 2.379 387 V HA -0.258 3.866 4.120 0.008 0.000 0.245 387 V C 2.231 178.435 176.094 0.185 0.000 1.044 387 V CA 1.789 64.214 62.300 0.209 0.000 1.036 387 V CB -0.636 31.288 31.823 0.167 0.000 0.664 387 V HN 0.325 nan 8.190 nan 0.000 0.453 388 F N -0.749 119.260 119.950 0.098 0.000 2.134 388 F HA -0.169 4.364 4.527 0.009 0.000 0.299 388 F C 2.318 178.185 175.800 0.111 0.000 1.097 388 F CA 1.815 59.861 58.000 0.077 0.000 1.264 388 F CB -0.808 38.226 39.000 0.056 0.000 1.001 388 F HN 0.199 nan 8.300 nan 0.000 0.479 389 Y N 0.474 120.891 120.300 0.195 0.000 2.181 389 Y HA -0.171 4.384 4.550 0.009 0.000 0.288 389 Y C 2.276 178.295 175.900 0.198 0.000 1.146 389 Y CA 1.417 59.597 58.100 0.134 0.000 1.164 389 Y CB -0.681 37.839 38.460 0.101 0.000 0.982 389 Y HN -0.032 nan 8.280 nan 0.000 0.515 390 A N -0.532 122.369 122.820 0.136 0.000 1.975 390 A HA 0.019 4.344 4.320 0.008 0.000 0.215 390 A C 1.953 179.606 177.584 0.115 0.000 1.170 390 A CA 1.474 53.561 52.037 0.082 0.000 0.656 390 A CB -1.092 17.994 19.000 0.144 0.000 0.821 390 A HN 0.555 nan 8.150 nan 0.000 0.449 391 V N -3.011 116.927 119.914 0.040 0.000 3.621 391 V HA 0.356 4.481 4.120 0.008 0.000 0.285 391 V C 1.726 177.743 176.094 -0.129 0.000 1.346 391 V CA 0.805 63.057 62.300 -0.080 0.000 1.104 391 V CB -0.576 31.214 31.823 -0.055 0.000 0.913 391 V HN 0.294 nan 8.190 nan 0.000 0.432 392 G N 1.675 110.461 108.800 -0.024 0.000 2.462 392 G HA2 -0.277 3.688 3.960 0.008 0.000 0.220 392 G HA3 -0.277 3.688 3.960 0.008 0.000 0.220 392 G C 1.477 176.397 174.900 0.033 0.000 1.121 392 G CA 1.416 46.511 45.100 -0.009 0.000 0.758 392 G HN 0.864 nan 8.290 nan 0.000 0.559 393 H N -1.466 117.642 119.070 0.063 0.000 2.562 393 H HA 0.272 4.832 4.556 0.007 0.000 0.267 393 H C 2.076 177.452 175.328 0.081 0.000 0.959 393 H CA 0.572 56.670 56.048 0.083 0.000 1.204 393 H CB -0.192 29.632 29.762 0.103 0.000 1.430 393 H HN 0.403 nan 8.280 nan 0.000 0.545 394 M N 1.063 120.306 119.600 -0.595 0.000 2.131 394 M HA 0.146 4.631 4.480 0.008 0.000 0.253 394 M C 2.494 178.746 176.300 -0.080 0.000 1.107 394 M CA 1.493 56.486 55.300 -0.512 0.000 1.147 394 M CB -0.111 32.172 32.600 -0.529 0.000 1.279 394 M HN 0.247 nan 8.290 nan 0.000 0.432 395 A N 0.048 122.837 122.820 -0.051 0.000 1.930 395 A HA -0.115 4.210 4.320 0.008 0.000 0.217 395 A C 1.954 179.585 177.584 0.079 0.000 1.175 395 A CA 1.411 53.465 52.037 0.029 0.000 0.627 395 A CB -0.940 18.040 19.000 -0.033 0.000 0.815 395 A HN 0.651 nan 8.150 nan 0.000 0.443 396 I N 0.290 120.887 120.570 0.044 0.000 2.315 396 I HA -0.062 4.113 4.170 0.008 0.000 0.248 396 I C 2.232 178.390 176.117 0.069 0.000 1.117 396 I CA 1.550 62.889 61.300 0.065 0.000 1.404 396 I CB -0.811 37.222 38.000 0.055 0.000 1.071 396 I HN 0.185 nan 8.210 nan 0.000 0.419 397 G N -0.707 108.142 108.800 0.082 0.000 2.442 397 G HA2 -0.361 3.604 3.960 0.008 0.000 0.219 397 G HA3 -0.361 3.604 3.960 0.008 0.000 0.219 397 G C 1.746 176.710 174.900 0.106 0.000 1.141 397 G CA 1.106 46.266 45.100 0.100 0.000 0.763 397 G HN 0.516 nan 8.290 nan 0.000 0.554 398 Y N 0.597 120.957 120.300 0.099 0.000 2.200 398 Y HA -0.044 4.510 4.550 0.006 0.000 0.290 398 Y C 2.476 178.462 175.900 0.143 0.000 1.137 398 Y CA 1.468 59.671 58.100 0.172 0.000 1.163 398 Y CB -0.253 38.300 38.460 0.154 0.000 0.988 398 Y HN 0.139 nan 8.280 nan 0.000 0.518 399 L N 0.435 121.724 121.223 0.110 0.000 2.046 399 L HA -0.202 4.143 4.340 0.008 0.000 0.208 399 L C 2.131 179.012 176.870 0.018 0.000 1.077 399 L CA 1.785 56.661 54.840 0.060 0.000 0.747 399 L CB -0.884 41.237 42.059 0.105 0.000 0.896 399 L HN 0.367 nan 8.230 nan 0.000 0.432 400 I N -0.461 120.107 120.570 -0.003 0.000 2.179 400 I HA -0.301 3.874 4.170 0.008 0.000 0.242 400 I C 2.596 178.708 176.117 -0.009 0.000 1.088 400 I CA 1.284 62.603 61.300 0.032 0.000 1.357 400 I CB -0.665 37.297 38.000 -0.064 0.000 1.051 400 I HN 0.362 nan 8.210 nan 0.000 0.409 401 A N -0.321 122.369 122.820 -0.217 0.000 1.902 401 A HA -0.253 4.072 4.320 0.008 0.000 0.217 401 A C 2.486 179.724 177.584 -0.578 0.000 1.181 401 A CA 2.246 53.977 52.037 -0.509 0.000 0.623 401 A CB -0.868 17.640 19.000 -0.819 0.000 0.818 401 A HN 0.412 nan 8.150 nan 0.000 0.443 402 S N -0.605 114.831 115.700 -0.439 0.000 2.368 402 S HA -0.054 4.421 4.470 0.008 0.000 0.225 402 S C 2.041 176.501 174.600 -0.232 0.000 1.030 402 S CA 1.843 59.911 58.200 -0.220 0.000 0.999 402 S CB -0.697 62.383 63.200 -0.200 0.000 0.844 402 S HN 0.700 nan 8.310 nan 0.000 0.459 403 G N 1.281 109.943 108.800 -0.230 0.000 2.418 403 G HA2 -0.094 3.870 3.960 0.008 0.000 0.217 403 G HA3 -0.094 3.870 3.960 0.008 0.000 0.217 403 G C 1.427 175.821 174.900 -0.842 0.000 1.158 403 G CA 0.869 45.620 45.100 -0.582 0.000 0.771 403 G HN 0.571 nan 8.290 nan 0.000 0.545 404 I N 0.481 120.781 120.570 -0.450 0.000 2.226 404 I HA -0.160 4.015 4.170 0.008 0.000 0.245 404 I C 2.666 178.611 176.117 -0.287 0.000 1.100 404 I CA 1.549 62.668 61.300 -0.301 0.000 1.374 404 I CB -0.164 37.733 38.000 -0.171 0.000 1.057 404 I HN 0.319 nan 8.210 nan 0.000 0.413 405 E N 1.080 121.112 120.200 -0.280 0.000 2.077 405 E HA -0.243 4.112 4.350 0.008 0.000 0.193 405 E C 2.324 178.812 176.600 -0.187 0.000 0.989 405 E CA 0.937 57.231 56.400 -0.177 0.000 0.800 405 E CB 0.007 29.670 29.700 -0.063 0.000 0.746 405 E HN 0.352 nan 8.360 nan 0.000 0.452 406 L N 0.405 121.456 121.223 -0.286 0.000 2.046 406 L HA -0.143 4.202 4.340 0.008 0.000 0.208 406 L C 1.932 178.641 176.870 -0.268 0.000 1.077 406 L CA 1.659 56.300 54.840 -0.333 0.000 0.747 406 L CB -0.842 40.926 42.059 -0.485 0.000 0.896 406 L HN 0.207 nan 8.230 nan 0.000 0.432 407 F N 0.580 120.305 119.950 -0.375 0.000 2.234 407 F HA -0.067 4.464 4.527 0.008 0.000 0.299 407 F C 2.656 178.276 175.800 -0.299 0.000 1.087 407 F CA 0.837 58.620 58.000 -0.362 0.000 1.340 407 F CB -1.227 37.423 39.000 -0.583 0.000 1.031 407 F HN 0.175 nan 8.300 nan 0.000 0.500 408 A N -0.092 122.672 122.820 -0.093 0.000 1.897 408 A HA -0.090 4.235 4.320 0.008 0.000 0.215 408 A C 2.389 179.930 177.584 -0.072 0.000 1.181 408 A CA 0.891 52.864 52.037 -0.108 0.000 0.620 408 A CB -0.300 18.627 19.000 -0.122 0.000 0.821 408 A HN 0.131 nan 8.150 nan 0.000 0.443 409 R N -0.744 119.710 120.500 -0.077 0.000 2.153 409 R HA 0.077 4.422 4.340 0.008 0.000 0.218 409 R C -0.115 176.153 176.300 -0.053 0.000 1.072 409 R CA 0.507 56.572 56.100 -0.058 0.000 0.990 409 R CB 0.031 30.295 30.300 -0.061 0.000 0.889 409 R HN 0.238 nan 8.270 nan 0.000 0.452 410 R N 0.970 121.430 120.500 -0.067 0.000 2.564 410 R HA 0.223 4.568 4.340 0.008 0.000 0.282 410 R C -2.090 174.210 176.300 -0.000 0.000 1.573 410 R CA -1.767 54.301 56.100 -0.053 0.000 1.588 410 R CB 1.141 31.363 30.300 -0.131 0.000 1.154 410 R HN 0.000 nan 8.270 nan 0.000 0.606 411 P HA -0.178 nan 4.420 nan 0.000 0.222 411 P C 0.979 178.333 177.300 0.090 0.000 1.147 411 P CA 1.061 64.198 63.100 0.062 0.000 0.790 411 P CB 0.417 32.141 31.700 0.041 0.000 0.780 412 E N 0.478 120.719 120.200 0.068 0.000 2.268 412 E HA -0.076 4.279 4.350 0.008 0.000 0.195 412 E C 1.764 178.430 176.600 0.109 0.000 0.995 412 E CA 0.871 57.319 56.400 0.080 0.000 0.836 412 E CB -1.390 28.357 29.700 0.078 0.000 0.763 412 E HN 0.116 nan 8.360 nan 0.000 0.491 413 V N 0.653 120.637 119.914 0.117 0.000 2.379 413 V HA -0.167 3.957 4.120 0.008 0.000 0.245 413 V C 2.154 178.401 176.094 0.255 0.000 1.044 413 V CA 1.577 63.977 62.300 0.167 0.000 1.036 413 V CB -0.803 31.021 31.823 0.002 0.000 0.664 413 V HN 0.149 nan 8.190 nan 0.000 0.453 414 F N 1.565 121.504 119.950 -0.019 0.000 2.234 414 F HA -0.152 4.381 4.527 0.010 0.000 0.299 414 F C 2.361 178.046 175.800 -0.193 0.000 1.087 414 F CA 1.961 59.689 58.000 -0.452 0.000 1.340 414 F CB -0.617 37.998 39.000 -0.641 0.000 1.031 414 F HN 0.118 nan 8.300 nan 0.000 0.500 415 T N 0.259 114.776 114.554 -0.062 0.000 2.777 415 T HA -0.122 4.233 4.350 0.008 0.000 0.266 415 T C 2.267 176.914 174.700 -0.089 0.000 1.040 415 T CA 1.281 63.308 62.100 -0.121 0.000 1.141 415 T CB -0.736 68.119 68.868 -0.022 0.000 0.868 415 T HN 0.315 nan 8.240 nan 0.000 0.444 416 A N 0.836 123.658 122.820 0.002 0.000 1.933 416 A HA -0.024 4.301 4.320 0.008 0.000 0.218 416 A C 2.003 179.571 177.584 -0.027 0.000 1.175 416 A CA 1.221 53.266 52.037 0.013 0.000 0.628 416 A CB -0.987 18.050 19.000 0.062 0.000 0.814 416 A HN 0.495 nan 8.150 nan 0.000 0.444 417 F N 0.433 120.290 119.950 -0.156 0.000 2.134 417 F HA -0.176 4.356 4.527 0.009 0.000 0.299 417 F C 2.471 178.134 175.800 -0.229 0.000 1.097 417 F CA 1.895 59.808 58.000 -0.145 0.000 1.264 417 F CB -0.110 38.829 39.000 -0.100 0.000 1.001 417 F HN 0.115 nan 8.300 nan 0.000 0.479 418 R N -0.061 120.329 120.500 -0.182 0.000 2.073 418 R HA -0.169 4.176 4.340 0.008 0.000 0.234 418 R C 1.689 177.887 176.300 -0.170 0.000 1.134 418 R CA 1.707 57.660 56.100 -0.244 0.000 0.952 418 R CB -0.486 29.585 30.300 -0.382 0.000 0.850 418 R HN 0.265 nan 8.270 nan 0.000 0.433 419 N N -0.003 118.616 118.700 -0.135 0.000 2.446 419 N HA -0.062 4.683 4.740 0.008 0.000 0.179 419 N C -0.531 174.931 175.510 -0.080 0.000 1.054 419 N CA 0.748 53.744 53.050 -0.090 0.000 0.905 419 N CB 0.309 38.762 38.487 -0.056 0.000 0.973 419 N HN 0.088 nan 8.380 nan 0.000 0.448 420 D N -0.213 120.124 120.400 -0.105 0.000 2.358 420 D HA 0.066 4.710 4.640 0.008 0.000 0.253 420 D C 0.569 176.777 176.300 -0.154 0.000 1.288 420 D CA -0.313 53.635 54.000 -0.088 0.000 0.950 420 D CB 0.831 41.615 40.800 -0.026 0.000 1.197 420 D HN 0.029 nan 8.370 nan 0.000 0.550 421 E N 0.902 121.011 120.200 -0.151 0.000 2.153 421 E HA -0.202 4.153 4.350 0.008 0.000 0.194 421 E C 1.445 177.960 176.600 -0.141 0.000 0.988 421 E CA 1.585 57.870 56.400 -0.191 0.000 0.811 421 E CB -0.350 29.273 29.700 -0.127 0.000 0.746 421 E HN 0.240 nan 8.360 nan 0.000 0.466 422 S N -0.085 115.570 115.700 -0.075 0.000 2.515 422 S HA 0.138 4.613 4.470 0.008 0.000 0.231 422 S C 1.935 176.532 174.600 -0.006 0.000 0.987 422 S CA 0.419 58.600 58.200 -0.031 0.000 0.936 422 S CB -0.094 63.103 63.200 -0.006 0.000 0.766 422 S HN 0.452 nan 8.310 nan 0.000 0.528 423 A N 1.256 124.062 122.820 -0.023 0.000 2.238 423 A HA 0.356 4.681 4.320 0.008 0.000 0.210 423 A C 2.171 179.747 177.584 -0.012 0.000 1.179 423 A CA -0.169 51.892 52.037 0.040 0.000 0.827 423 A CB -0.237 18.801 19.000 0.064 0.000 0.856 423 A HN 0.490 nan 8.150 nan 0.000 0.488 424 R N -0.139 120.280 120.500 -0.135 0.000 2.081 424 R HA -0.085 4.260 4.340 0.008 0.000 0.235 424 R C 2.419 178.814 176.300 0.159 0.000 1.131 424 R CA 1.294 57.291 56.100 -0.170 0.000 0.960 424 R CB -0.357 29.625 30.300 -0.531 0.000 0.856 424 R HN 0.469 nan 8.270 nan 0.000 0.436 425 A N 1.175 124.064 122.820 0.116 0.000 1.933 425 A HA -0.103 4.222 4.320 0.008 0.000 0.218 425 A C 2.324 180.017 177.584 0.181 0.000 1.175 425 A CA 1.710 53.842 52.037 0.159 0.000 0.628 425 A CB -0.538 18.526 19.000 0.106 0.000 0.814 425 A HN 0.402 nan 8.150 nan 0.000 0.444 426 A N -0.323 122.594 122.820 0.163 0.000 1.968 426 A HA 0.048 4.373 4.320 0.008 0.000 0.217 426 A C 2.074 179.783 177.584 0.208 0.000 1.169 426 A CA 1.193 53.333 52.037 0.171 0.000 0.638 426 A CB -0.517 18.595 19.000 0.186 0.000 0.812 426 A HN 0.474 nan 8.150 nan 0.000 0.446 427 I N -0.196 120.525 120.570 0.251 0.000 2.163 427 I HA -0.291 3.884 4.170 0.008 0.000 0.243 427 I C 2.294 178.635 176.117 0.372 0.000 1.085 427 I CA 1.498 63.006 61.300 0.348 0.000 1.347 427 I CB -0.309 37.931 38.000 0.401 0.000 1.044 427 I HN 0.306 nan 8.210 nan 0.000 0.408 428 I N 0.554 121.357 120.570 0.388 0.000 2.226 428 I HA -0.319 3.856 4.170 0.008 0.000 0.245 428 I C 2.226 178.505 176.117 0.270 0.000 1.100 428 I CA 1.429 62.951 61.300 0.371 0.000 1.374 428 I CB -0.491 37.760 38.000 0.418 0.000 1.057 428 I HN 0.292 nan 8.210 nan 0.000 0.413 429 N N 0.632 119.465 118.700 0.221 0.000 2.309 429 N HA -0.222 4.523 4.740 0.008 0.000 0.182 429 N C 1.712 177.271 175.510 0.083 0.000 1.018 429 N CA 1.127 54.281 53.050 0.173 0.000 0.876 429 N CB -0.018 38.561 38.487 0.155 0.000 0.972 429 N HN 0.265 nan 8.380 nan 0.000 0.434 430 E N -0.114 120.092 120.200 0.010 0.000 2.107 430 E HA -0.012 4.342 4.350 0.008 0.000 0.191 430 E C 1.893 178.461 176.600 -0.053 0.000 0.982 430 E CA 0.974 57.248 56.400 -0.211 0.000 0.809 430 E CB -0.093 29.214 29.700 -0.656 0.000 0.756 430 E HN 0.365 nan 8.360 nan 0.000 0.459 431 M N -0.616 119.120 119.600 0.225 0.000 2.080 431 M HA -0.185 4.299 4.480 0.008 0.000 0.260 431 M C 2.125 178.505 176.300 0.133 0.000 1.068 431 M CA 1.333 56.785 55.300 0.252 0.000 1.109 431 M CB -0.232 32.485 32.600 0.196 0.000 1.342 431 M HN 0.051 nan 8.290 nan 0.000 0.405 432 V N -0.034 119.954 119.914 0.124 0.000 2.427 432 V HA -0.251 3.874 4.120 0.008 0.000 0.248 432 V C 2.395 178.508 176.094 0.031 0.000 1.051 432 V CA 1.820 64.169 62.300 0.082 0.000 1.048 432 V CB -0.787 31.129 31.823 0.154 0.000 0.666 432 V HN 0.464 nan 8.190 nan 0.000 0.456 433 R N -0.298 120.201 120.500 -0.001 0.000 2.081 433 R HA -0.135 4.210 4.340 0.008 0.000 0.235 433 R C 2.198 178.436 176.300 -0.103 0.000 1.131 433 R CA 1.802 57.852 56.100 -0.083 0.000 0.960 433 R CB -0.162 29.998 30.300 -0.234 0.000 0.856 433 R HN 0.409 nan 8.270 nan 0.000 0.436 434 M N -0.737 118.809 119.600 -0.089 0.000 2.447 434 M HA -0.012 4.473 4.480 0.008 0.000 0.264 434 M C 0.026 176.272 176.300 -0.089 0.000 1.095 434 M CA 0.794 56.016 55.300 -0.130 0.000 1.125 434 M CB 0.419 32.986 32.600 -0.055 0.000 1.389 434 M HN -0.054 nan 8.290 nan 0.000 0.459 435 D N 1.033 121.456 120.400 0.038 0.000 2.772 435 D HA 0.230 4.875 4.640 0.008 0.000 0.326 435 D C -2.508 173.888 176.300 0.159 0.000 1.207 435 D CA -1.860 52.222 54.000 0.138 0.000 0.777 435 D CB 0.920 41.845 40.800 0.210 0.000 1.169 435 D HN -0.021 nan 8.370 nan 0.000 0.506 436 P HA 0.092 nan 4.420 nan 0.000 0.264 436 P C -1.968 175.281 177.300 -0.084 0.000 1.193 436 P CA -0.863 62.232 63.100 -0.009 0.000 0.763 436 P CB 0.968 32.662 31.700 -0.010 0.000 0.810 437 P HA -0.058 nan 4.420 nan 0.000 0.224 437 P C 0.463 177.548 177.300 -0.358 0.000 1.157 437 P CA 1.179 64.083 63.100 -0.327 0.000 0.799 437 P CB 0.604 32.224 31.700 -0.134 0.000 0.809 438 Q N 0.090 119.704 119.800 -0.309 0.000 2.333 438 Q HA 0.327 4.672 4.340 0.008 0.000 0.265 438 Q C 0.536 176.326 176.000 -0.350 0.000 0.989 438 Q CA -0.414 55.114 55.803 -0.459 0.000 0.842 438 Q CB 1.372 29.884 28.738 -0.376 0.000 1.262 438 Q HN -0.014 nan 8.270 nan 0.000 0.451 439 L N 1.982 122.944 121.223 -0.435 0.000 2.509 439 L HA 0.178 4.523 4.340 0.008 0.000 0.222 439 L C 0.354 177.129 176.870 -0.160 0.000 1.123 439 L CA 0.221 54.937 54.840 -0.207 0.000 0.856 439 L CB 0.231 42.222 42.059 -0.113 0.000 0.985 439 L HN 0.676 nan 8.230 nan 0.000 0.456 440 S N -0.929 114.660 115.700 -0.184 0.000 2.636 440 S HA 0.679 5.154 4.470 0.008 0.000 0.268 440 S C -1.060 173.605 174.600 0.107 0.000 1.159 440 S CA -0.906 57.237 58.200 -0.096 0.000 0.815 440 S CB 1.882 65.046 63.200 -0.061 0.000 1.130 440 S HN 0.058 nan 8.310 nan 0.000 0.471 441 F N -1.310 118.717 119.950 0.129 0.000 2.693 441 F HA 0.807 5.338 4.527 0.008 0.000 0.309 441 F C -1.998 173.859 175.800 0.094 0.000 1.129 441 F CA -1.436 56.660 58.000 0.161 0.000 0.948 441 F CB 0.665 39.762 39.000 0.162 0.000 1.315 441 F HN 0.650 nan 8.300 nan 0.000 0.447 442 L N 2.973 124.349 121.223 0.256 0.000 2.334 442 L HA 0.732 5.077 4.340 0.008 0.000 0.275 442 L C -0.169 176.759 176.870 0.097 0.000 1.036 442 L CA -0.901 53.925 54.840 -0.024 0.000 0.807 442 L CB 1.579 43.498 42.059 -0.234 0.000 1.231 442 L HN 0.612 nan 8.230 nan 0.000 0.438 443 R N 2.031 122.460 120.500 -0.119 0.000 2.836 443 R HA 0.575 4.920 4.340 0.008 0.000 0.269 443 R C -1.621 174.382 176.300 -0.494 0.000 1.010 443 R CA -0.766 55.325 56.100 -0.015 0.000 0.930 443 R CB 2.122 32.614 30.300 0.321 0.000 1.218 443 R HN 0.322 nan 8.270 nan 0.000 0.473 444 F N 2.456 122.457 119.950 0.084 0.000 2.577 444 F HA 0.328 4.860 4.527 0.008 0.000 0.344 444 F C -1.906 173.928 175.800 0.056 0.000 1.145 444 F CA -1.895 56.129 58.000 0.040 0.000 0.996 444 F CB 1.992 41.002 39.000 0.017 0.000 1.248 444 F HN 0.115 nan 8.300 nan 0.000 0.447 445 P HA 0.068 nan 4.420 nan 0.000 0.271 445 P C 0.657 178.024 177.300 0.113 0.000 1.216 445 P CA -0.128 63.041 63.100 0.115 0.000 0.776 445 P CB 1.398 33.134 31.700 0.060 0.000 0.881 446 T N -1.025 113.590 114.554 0.101 0.000 3.113 446 T HA 0.049 4.404 4.350 0.008 0.000 0.256 446 T C 0.493 175.230 174.700 0.061 0.000 1.131 446 T CA 0.223 62.371 62.100 0.081 0.000 1.074 446 T CB -0.271 68.643 68.868 0.077 0.000 0.944 446 T HN 0.644 nan 8.240 nan 0.000 0.516 447 E N -0.201 120.033 120.200 0.056 0.000 2.449 447 E HA 0.457 4.812 4.350 0.008 0.000 0.278 447 E C -1.869 174.747 176.600 0.028 0.000 0.992 447 E CA -1.190 55.234 56.400 0.041 0.000 0.807 447 E CB 0.541 30.267 29.700 0.044 0.000 1.350 447 E HN -0.119 nan 8.360 nan 0.000 0.462 448 D N 0.386 120.795 120.400 0.015 0.000 2.423 448 D HA 0.312 4.957 4.640 0.008 0.000 0.238 448 D C -0.874 175.422 176.300 -0.006 0.000 1.142 448 D CA 0.090 54.084 54.000 -0.010 0.000 0.884 448 D CB 1.565 42.360 40.800 -0.009 0.000 1.199 448 D HN 0.269 nan 8.370 nan 0.000 0.438 449 V N 1.306 121.190 119.914 -0.050 0.000 2.851 449 V HA 0.230 4.354 4.120 0.008 0.000 0.307 449 V C -1.216 174.803 176.094 -0.125 0.000 1.129 449 V CA -0.754 61.526 62.300 -0.033 0.000 0.932 449 V CB 2.134 33.962 31.823 0.010 0.000 1.024 449 V HN 0.519 nan 8.190 nan 0.000 0.426 450 E N 5.927 126.081 120.200 -0.077 0.000 2.146 450 E HA 0.576 4.931 4.350 0.008 0.000 0.282 450 E C -1.286 175.163 176.600 -0.252 0.000 0.989 450 E CA -0.508 55.816 56.400 -0.127 0.000 0.799 450 E CB 1.231 30.916 29.700 -0.026 0.000 1.088 450 E HN 0.674 nan 8.360 nan 0.000 0.397 451 I N 3.109 123.453 120.570 -0.376 0.000 2.466 451 I HA 0.301 4.476 4.170 0.008 0.000 0.289 451 I C 0.784 176.782 176.117 -0.198 0.000 1.026 451 I CA -0.704 60.285 61.300 -0.519 0.000 1.078 451 I CB 1.994 39.538 38.000 -0.761 0.000 1.249 451 I HN 0.873 nan 8.210 nan 0.000 0.429 452 G N 4.100 112.865 108.800 -0.059 0.000 2.258 452 G HA2 -0.172 3.793 3.960 0.008 0.000 0.274 452 G HA3 -0.172 3.793 3.960 0.008 0.000 0.274 452 G C 0.998 175.897 174.900 -0.002 0.000 1.021 452 G CA 0.700 45.801 45.100 0.002 0.000 0.798 452 G HN 1.605 nan 8.290 nan 0.000 0.507 453 G N -3.216 105.579 108.800 -0.009 0.000 2.162 453 G HA2 -0.030 3.934 3.960 0.008 0.000 0.260 453 G HA3 -0.030 3.934 3.960 0.008 0.000 0.260 453 G C 0.341 175.230 174.900 -0.019 0.000 0.976 453 G CA 0.630 45.727 45.100 -0.004 0.000 0.655 453 G HN 1.671 nan 8.290 nan 0.000 0.533 454 V N 1.107 120.990 119.914 -0.051 0.000 2.398 454 V HA 0.633 4.758 4.120 0.008 0.000 0.286 454 V C 0.363 176.378 176.094 -0.132 0.000 1.026 454 V CA -0.863 61.401 62.300 -0.060 0.000 0.868 454 V CB 1.679 33.480 31.823 -0.036 0.000 0.982 454 V HN 0.391 nan 8.190 nan 0.000 0.443 455 L N 7.235 128.396 121.223 -0.102 0.000 2.278 455 L HA 0.508 4.853 4.340 0.008 0.000 0.287 455 L C -0.309 176.428 176.870 -0.221 0.000 1.072 455 L CA 0.544 55.307 54.840 -0.128 0.000 0.819 455 L CB 0.329 42.353 42.059 -0.059 0.000 1.176 455 L HN 0.503 nan 8.230 nan 0.000 0.435 456 I N 5.009 125.372 120.570 -0.345 0.000 2.321 456 I HA 0.271 4.445 4.170 0.008 0.000 0.291 456 I C 0.287 176.261 176.117 -0.238 0.000 0.998 456 I CA -0.538 60.451 61.300 -0.518 0.000 1.227 456 I CB 1.066 38.604 38.000 -0.770 0.000 1.368 456 I HN 0.603 nan 8.210 nan 0.000 0.466 457 E N 4.209 124.335 120.200 -0.122 0.000 2.373 457 E HA 0.391 4.746 4.350 0.008 0.000 0.263 457 E C 0.093 176.683 176.600 -0.016 0.000 1.073 457 E CA -0.645 55.733 56.400 -0.037 0.000 0.894 457 E CB 1.026 30.730 29.700 0.008 0.000 1.008 457 E HN 0.716 nan 8.360 nan 0.000 0.420 458 A N 1.635 124.459 122.820 0.007 0.000 2.587 458 A HA 0.276 4.601 4.320 0.008 0.000 0.235 458 A C 1.293 178.914 177.584 0.060 0.000 1.044 458 A CA 0.908 52.965 52.037 0.034 0.000 0.754 458 A CB -0.616 18.405 19.000 0.036 0.000 0.968 458 A HN 0.866 nan 8.150 nan 0.000 0.509 459 G N 1.748 110.610 108.800 0.103 0.000 2.199 459 G HA2 -0.229 3.735 3.960 0.008 0.000 0.254 459 G HA3 -0.229 3.735 3.960 0.008 0.000 0.254 459 G C 0.594 175.627 174.900 0.222 0.000 0.982 459 G CA 0.469 45.664 45.100 0.159 0.000 0.632 459 G HN 1.285 nan 8.290 nan 0.000 0.529 460 S N 2.375 118.157 115.700 0.137 0.000 2.579 460 S HA 0.472 4.947 4.470 0.008 0.000 0.275 460 S C -2.068 172.565 174.600 0.055 0.000 1.345 460 S CA -0.329 57.954 58.200 0.139 0.000 1.031 460 S CB 1.243 64.538 63.200 0.158 0.000 0.892 460 S HN 0.306 nan 8.310 nan 0.000 0.529 461 P HA 0.368 nan 4.420 nan 0.000 0.281 461 P C -0.935 176.172 177.300 -0.322 0.000 1.252 461 P CA -0.132 62.702 63.100 -0.443 0.000 0.778 461 P CB 0.219 31.765 31.700 -0.257 0.000 0.895 462 I N 3.345 123.614 120.570 -0.503 0.000 2.389 462 I HA 0.400 4.575 4.170 0.008 0.000 0.288 462 I C 0.709 176.455 176.117 -0.619 0.000 0.999 462 I CA -0.785 60.206 61.300 -0.515 0.000 1.129 462 I CB 1.771 39.374 38.000 -0.661 0.000 1.288 462 I HN 0.157 nan 8.210 nan 0.000 0.444 463 R N 6.383 126.573 120.500 -0.516 0.000 2.215 463 R HA 0.430 4.774 4.340 0.008 0.000 0.336 463 R C -1.444 174.547 176.300 -0.515 0.000 0.996 463 R CA -0.512 55.341 56.100 -0.412 0.000 0.847 463 R CB 0.596 30.743 30.300 -0.255 0.000 1.127 463 R HN 0.328 nan 8.270 nan 0.000 0.465 464 F N 4.755 124.443 119.950 -0.437 0.000 2.421 464 F HA 0.276 4.808 4.527 0.008 0.000 0.358 464 F C 0.483 175.981 175.800 -0.504 0.000 1.115 464 F CA -0.489 57.202 58.000 -0.516 0.000 1.160 464 F CB 1.173 39.668 39.000 -0.841 0.000 1.123 464 F HN 0.232 nan 8.300 nan 0.000 0.508 465 M N 5.830 125.329 119.600 -0.168 0.000 2.435 465 M HA 0.198 4.683 4.480 0.008 0.000 0.344 465 M C 1.172 177.361 176.300 -0.186 0.000 1.329 465 M CA 0.103 55.276 55.300 -0.211 0.000 1.320 465 M CB 0.282 32.731 32.600 -0.252 0.000 1.309 465 M HN 0.702 nan 8.290 nan 0.000 0.451 466 I N 1.340 121.818 120.570 -0.154 0.000 2.179 466 I HA -0.209 3.966 4.170 0.008 0.000 0.242 466 I C 2.233 178.348 176.117 -0.004 0.000 1.088 466 I CA 1.592 62.860 61.300 -0.053 0.000 1.357 466 I CB -0.340 37.664 38.000 0.007 0.000 1.051 466 I HN 0.761 nan 8.210 nan 0.000 0.409 467 G N 0.489 109.280 108.800 -0.016 0.000 2.440 467 G HA2 -0.250 3.715 3.960 0.008 0.000 0.218 467 G HA3 -0.250 3.715 3.960 0.008 0.000 0.218 467 G C 1.861 176.880 174.900 0.200 0.000 1.154 467 G CA 0.892 46.100 45.100 0.179 0.000 0.767 467 G HN 0.499 nan 8.290 nan 0.000 0.552 468 A N 1.225 123.875 122.820 -0.282 0.000 1.877 468 A HA 0.257 4.582 4.320 0.008 0.000 0.216 468 A C 2.835 180.482 177.584 0.104 0.000 1.186 468 A CA 2.322 54.255 52.037 -0.173 0.000 0.620 468 A CB -0.870 17.837 19.000 -0.489 0.000 0.822 468 A HN 0.848 nan 8.150 nan 0.000 0.443 469 A N 0.092 122.959 122.820 0.078 0.000 1.940 469 A HA -0.191 4.134 4.320 0.008 0.000 0.219 469 A C 1.759 179.613 177.584 0.450 0.000 1.176 469 A CA 1.828 53.995 52.037 0.217 0.000 0.631 469 A CB -0.632 18.400 19.000 0.054 0.000 0.814 469 A HN 0.513 nan 8.150 nan 0.000 0.446 470 N N -0.318 118.585 118.700 0.338 0.000 2.550 470 N HA -0.043 4.702 4.740 0.008 0.000 0.186 470 N C 0.943 176.527 175.510 0.124 0.000 1.110 470 N CA 0.518 53.750 53.050 0.304 0.000 0.912 470 N CB -0.045 38.513 38.487 0.118 0.000 0.968 470 N HN 0.382 nan 8.380 nan 0.000 0.448 471 R N 0.028 120.678 120.500 0.251 0.000 2.468 471 R HA 0.128 4.473 4.340 0.008 0.000 0.280 471 R C -0.347 176.136 176.300 0.305 0.000 0.963 471 R CA -0.281 55.947 56.100 0.213 0.000 1.083 471 R CB -0.145 30.272 30.300 0.195 0.000 1.200 471 R HN 0.080 nan 8.270 nan 0.000 0.541 472 D N 3.421 124.065 120.400 0.407 0.000 2.382 472 D HA 0.016 4.661 4.640 0.008 0.000 0.259 472 D C -1.293 175.142 176.300 0.225 0.000 1.224 472 D CA -1.735 52.437 54.000 0.286 0.000 0.894 472 D CB 1.471 42.448 40.800 0.295 0.000 1.127 472 D HN 0.012 nan 8.370 nan 0.000 0.487 473 P HA -0.049 nan 4.420 nan 0.000 0.237 473 P C 0.600 177.919 177.300 0.031 0.000 1.178 473 P CA 0.354 63.514 63.100 0.100 0.000 0.766 473 P CB 0.560 32.309 31.700 0.081 0.000 0.876 474 E N -0.194 120.015 120.200 0.015 0.000 2.347 474 E HA -0.027 4.328 4.350 0.008 0.000 0.196 474 E C 1.807 178.322 176.600 -0.142 0.000 1.008 474 E CA 0.693 57.070 56.400 -0.038 0.000 0.852 474 E CB -0.273 29.421 29.700 -0.009 0.000 0.783 474 E HN 0.237 nan 8.360 nan 0.000 0.505 475 V N -0.721 119.034 119.914 -0.264 0.000 2.806 475 V HA 0.089 4.214 4.120 0.008 0.000 0.239 475 V C 0.216 175.897 176.094 -0.688 0.000 1.113 475 V CA 0.547 62.463 62.300 -0.641 0.000 1.137 475 V CB 0.203 31.350 31.823 -1.127 0.000 0.865 475 V HN -0.025 nan 8.190 nan 0.000 0.482 476 F N 0.920 120.824 119.950 -0.078 0.000 2.427 476 F HA 0.525 5.058 4.527 0.009 0.000 0.348 476 F C -0.131 175.649 175.800 -0.034 0.000 1.125 476 F CA -1.369 56.594 58.000 -0.061 0.000 0.989 476 F CB 0.664 39.634 39.000 -0.049 0.000 1.165 476 F HN -0.044 nan 8.300 nan 0.000 0.442 477 D N 3.370 123.837 120.400 0.112 0.000 2.382 477 D HA 0.058 4.703 4.640 0.008 0.000 0.245 477 D C -0.016 176.329 176.300 0.076 0.000 1.120 477 D CA 0.563 54.605 54.000 0.069 0.000 0.890 477 D CB 0.482 41.302 40.800 0.033 0.000 1.201 477 D HN 0.518 nan 8.370 nan 0.000 0.433 478 D N 1.612 122.047 120.400 0.058 0.000 2.812 478 D HA -0.134 4.511 4.640 0.008 0.000 0.237 478 D C -1.528 174.798 176.300 0.044 0.000 1.162 478 D CA 0.031 54.057 54.000 0.045 0.000 0.740 478 D CB -0.458 40.362 40.800 0.032 0.000 1.000 478 D HN 0.393 nan 8.370 nan 0.000 0.416 479 P HA -0.112 nan 4.420 nan 0.000 0.226 479 P C 0.690 177.972 177.300 -0.030 0.000 1.153 479 P CA 0.803 63.928 63.100 0.040 0.000 0.777 479 P CB 0.415 32.185 31.700 0.115 0.000 0.794 480 D N -0.425 119.970 120.400 -0.009 0.000 2.328 480 D HA 0.076 4.720 4.640 0.008 0.000 0.221 480 D C 0.344 176.639 176.300 -0.008 0.000 1.072 480 D CA 0.192 54.173 54.000 -0.032 0.000 0.850 480 D CB 0.352 41.147 40.800 -0.008 0.000 0.922 480 D HN 0.072 nan 8.370 nan 0.000 0.516 481 V N 1.493 121.411 119.914 0.006 0.000 2.435 481 V HA 0.211 4.335 4.120 0.008 0.000 0.290 481 V C -0.112 176.019 176.094 0.062 0.000 1.030 481 V CA -1.050 61.279 62.300 0.050 0.000 0.881 481 V CB 1.613 33.463 31.823 0.045 0.000 0.983 481 V HN -0.027 nan 8.190 nan 0.000 0.445 482 F N 4.752 124.694 119.950 -0.014 0.000 2.541 482 F HA 0.382 4.914 4.527 0.008 0.000 0.378 482 F C 0.143 175.966 175.800 0.040 0.000 1.068 482 F CA 0.495 58.498 58.000 0.005 0.000 1.199 482 F CB 0.405 39.413 39.000 0.013 0.000 1.091 482 F HN 0.573 nan 8.300 nan 0.000 0.555 483 D N 5.426 125.638 120.400 -0.312 0.000 2.616 483 D HA 0.080 4.725 4.640 0.008 0.000 0.238 483 D C 0.183 176.328 176.300 -0.258 0.000 1.354 483 D CA -0.412 53.507 54.000 -0.134 0.000 0.970 483 D CB 0.539 41.295 40.800 -0.072 0.000 1.369 483 D HN 0.689 nan 8.370 nan 0.000 0.585 484 H N 1.721 120.699 119.070 -0.154 0.000 2.533 484 H HA 0.116 4.676 4.556 0.008 0.000 0.271 484 H C 0.325 175.646 175.328 -0.011 0.000 1.000 484 H CA 0.588 56.578 56.048 -0.096 0.000 1.149 484 H CB -0.130 29.688 29.762 0.093 0.000 1.375 484 H HN 0.259 nan 8.280 nan 0.000 0.582 485 T N -1.624 112.754 114.554 -0.293 0.000 3.215 485 T HA 0.275 4.630 4.350 0.008 0.000 0.271 485 T C 0.504 175.150 174.700 -0.090 0.000 1.012 485 T CA -0.719 61.256 62.100 -0.208 0.000 0.899 485 T CB 0.220 68.922 68.868 -0.275 0.000 1.089 485 T HN 0.146 nan 8.240 nan 0.000 0.552 486 R N 2.542 123.010 120.500 -0.054 0.000 2.734 486 R HA 0.324 4.669 4.340 0.008 0.000 0.266 486 R C -2.004 174.297 176.300 0.003 0.000 1.044 486 R CA -1.258 54.836 56.100 -0.011 0.000 1.128 486 R CB -0.054 30.263 30.300 0.029 0.000 1.010 486 R HN 0.328 nan 8.270 nan 0.000 0.461 487 P HA 0.088 nan 4.420 nan 0.000 0.273 487 P C -2.233 175.071 177.300 0.006 0.000 1.250 487 P CA -1.413 61.685 63.100 -0.002 0.000 0.793 487 P CB 0.170 31.863 31.700 -0.013 0.000 1.011 488 P HA -0.137 nan 4.420 nan 0.000 0.216 488 P C 1.331 178.631 177.300 -0.000 0.000 1.150 488 P CA 2.045 65.152 63.100 0.012 0.000 0.837 488 P CB -0.434 31.270 31.700 0.007 0.000 0.786 489 A N -0.886 121.919 122.820 -0.025 0.000 2.216 489 A HA 0.184 4.509 4.320 0.008 0.000 0.214 489 A C 1.649 179.164 177.584 -0.115 0.000 1.160 489 A CA 1.426 53.426 52.037 -0.060 0.000 0.725 489 A CB -0.915 18.042 19.000 -0.071 0.000 0.784 489 A HN 0.203 nan 8.150 nan 0.000 0.472 490 A N -0.433 122.345 122.820 -0.069 0.000 2.585 490 A HA 0.467 4.792 4.320 0.008 0.000 0.281 490 A C 1.072 178.751 177.584 0.158 0.000 0.945 490 A CA 0.637 52.626 52.037 -0.080 0.000 1.031 490 A CB -0.375 18.578 19.000 -0.079 0.000 1.221 490 A HN 0.733 nan 8.150 nan 0.000 0.496 491 S N -1.085 114.692 115.700 0.128 0.000 2.559 491 S HA 0.347 4.822 4.470 0.008 0.000 0.226 491 S C 0.677 175.382 174.600 0.175 0.000 1.000 491 S CA -0.336 57.947 58.200 0.139 0.000 0.948 491 S CB 0.426 63.674 63.200 0.079 0.000 0.870 491 S HN 0.315 nan 8.310 nan 0.000 0.497 492 R N 1.995 122.629 120.500 0.224 0.000 2.902 492 R HA 0.686 5.031 4.340 0.008 0.000 0.258 492 R C -0.722 175.811 176.300 0.388 0.000 1.071 492 R CA -0.433 55.815 56.100 0.246 0.000 1.024 492 R CB 0.947 31.366 30.300 0.199 0.000 1.184 492 R HN 0.633 nan 8.270 nan 0.000 0.492 493 N N -1.858 117.074 118.700 0.387 0.000 3.106 493 N HA 0.245 4.990 4.740 0.008 0.000 0.253 493 N C -0.610 175.122 175.510 0.370 0.000 1.506 493 N CA -0.787 52.548 53.050 0.475 0.000 0.876 493 N CB 0.601 39.242 38.487 0.257 0.000 1.452 493 N HN 0.375 nan 8.380 nan 0.000 0.542 494 L N 0.214 121.608 121.223 0.284 0.000 2.700 494 L HA 0.335 4.679 4.340 0.008 0.000 0.234 494 L C 0.892 177.854 176.870 0.153 0.000 1.156 494 L CA -0.048 54.887 54.840 0.159 0.000 0.946 494 L CB -0.008 42.050 42.059 -0.001 0.000 1.216 494 L HN 0.603 nan 8.230 nan 0.000 0.493 495 S N -0.006 115.769 115.700 0.125 0.000 2.447 495 S HA -0.014 4.461 4.470 0.008 0.000 0.233 495 S C 1.127 175.651 174.600 -0.127 0.000 1.006 495 S CA 1.109 59.296 58.200 -0.023 0.000 0.957 495 S CB -0.136 62.987 63.200 -0.129 0.000 0.773 495 S HN 0.350 nan 8.310 nan 0.000 0.507 496 F N 1.561 121.558 119.950 0.078 0.000 2.639 496 F HA 0.392 4.925 4.527 0.010 0.000 0.300 496 F C 1.554 177.371 175.800 0.029 0.000 1.109 496 F CA 0.032 58.061 58.000 0.048 0.000 1.335 496 F CB -0.266 38.762 39.000 0.048 0.000 1.014 496 F HN 0.262 nan 8.300 nan 0.000 0.537 497 G N 1.270 110.178 108.800 0.180 0.000 2.598 497 G HA2 -0.151 3.814 3.960 0.008 0.000 0.244 497 G HA3 -0.151 3.814 3.960 0.008 0.000 0.244 497 G C -0.875 174.069 174.900 0.073 0.000 1.302 497 G CA -0.270 44.870 45.100 0.066 0.000 0.903 497 G HN 0.720 nan 8.290 nan 0.000 0.575 498 L N -4.270 116.944 121.223 -0.015 0.000 3.020 498 L HA 0.728 5.073 4.340 0.008 0.000 0.273 498 L C 0.691 177.540 176.870 -0.035 0.000 1.018 498 L CA -0.227 54.615 54.840 0.003 0.000 0.950 498 L CB 1.184 43.252 42.059 0.014 0.000 1.510 498 L HN 2.953 nan 8.230 nan 0.000 0.404 499 G N 0.581 109.368 108.800 -0.022 0.000 2.698 499 G HA2 -0.140 3.825 3.960 0.008 0.000 0.233 499 G HA3 -0.140 3.825 3.960 0.008 0.000 0.233 499 G C -1.826 173.044 174.900 -0.050 0.000 1.352 499 G CA 0.028 45.105 45.100 -0.039 0.000 0.879 499 G HN 0.789 nan 8.290 nan 0.000 0.567 500 P HA -0.079 nan 4.420 nan 0.000 0.219 500 P C 0.859 178.012 177.300 -0.244 0.000 1.146 500 P CA 1.701 64.685 63.100 -0.193 0.000 0.808 500 P CB -0.124 31.332 31.700 -0.406 0.000 0.779 501 H N -0.194 118.826 119.070 -0.084 0.000 2.519 501 H HA 0.168 4.729 4.556 0.008 0.000 0.289 501 H C 0.805 176.113 175.328 -0.033 0.000 1.040 501 H CA -0.033 55.999 56.048 -0.027 0.000 1.165 501 H CB -0.114 29.576 29.762 -0.120 0.000 1.462 501 H HN 0.205 nan 8.280 nan 0.000 0.555 502 S N 0.549 116.279 115.700 0.049 0.000 2.563 502 S HA -0.074 4.401 4.470 0.008 0.000 0.284 502 S C 0.906 175.559 174.600 0.088 0.000 1.331 502 S CA -0.710 57.523 58.200 0.055 0.000 1.047 502 S CB 0.807 64.037 63.200 0.050 0.000 0.859 502 S HN 0.448 nan 8.310 nan 0.000 0.514 503 C N 3.431 122.806 119.300 0.125 0.000 2.465 503 C HA 0.359 4.824 4.460 0.008 0.000 0.402 503 C C 1.680 176.715 174.990 0.075 0.000 1.448 503 C CA 0.169 59.269 59.018 0.136 0.000 1.589 503 C CB -1.503 26.434 27.740 0.328 0.000 2.535 503 C HN 1.079 nan 8.230 nan 0.000 0.600 504 A N 4.188 127.048 122.820 0.066 0.000 2.235 504 A HA 0.270 4.595 4.320 0.008 0.000 0.208 504 A C 1.721 179.311 177.584 0.010 0.000 1.172 504 A CA 1.047 53.144 52.037 0.100 0.000 0.786 504 A CB -0.350 18.791 19.000 0.235 0.000 0.804 504 A HN 1.396 nan 8.150 nan 0.000 0.479 505 G N -1.373 107.379 108.800 -0.080 0.000 3.575 505 G HA2 0.198 4.163 3.960 0.008 0.000 0.273 505 G HA3 0.198 4.163 3.960 0.008 0.000 0.273 505 G C 0.966 175.807 174.900 -0.098 0.000 1.053 505 G CA 0.532 45.532 45.100 -0.166 0.000 0.803 505 G HN 0.514 nan 8.290 nan 0.000 0.528 506 Q N 0.018 119.728 119.800 -0.150 0.000 2.046 506 Q HA -0.010 4.335 4.340 0.008 0.000 0.200 506 Q C 2.189 177.988 176.000 -0.334 0.000 0.975 506 Q CA 1.042 56.554 55.803 -0.486 0.000 0.836 506 Q CB -0.123 28.190 28.738 -0.708 0.000 0.896 506 Q HN 0.509 nan 8.270 nan 0.000 0.428 507 I N 0.615 121.092 120.570 -0.155 0.000 2.179 507 I HA -0.281 3.894 4.170 0.008 0.000 0.242 507 I C 2.469 178.595 176.117 0.015 0.000 1.088 507 I CA 1.021 62.292 61.300 -0.048 0.000 1.357 507 I CB -0.230 37.800 38.000 0.049 0.000 1.051 507 I HN 0.363 nan 8.210 nan 0.000 0.409 508 I N -0.079 120.509 120.570 0.030 0.000 2.394 508 I HA -0.259 3.916 4.170 0.008 0.000 0.251 508 I C 2.517 178.669 176.117 0.058 0.000 1.136 508 I CA 1.199 62.556 61.300 0.094 0.000 1.425 508 I CB 0.113 38.168 38.000 0.091 0.000 1.079 508 I HN 0.145 nan 8.210 nan 0.000 0.425 509 S N 0.749 116.465 115.700 0.026 0.000 2.355 509 S HA -0.128 4.347 4.470 0.008 0.000 0.222 509 S C 1.947 176.606 174.600 0.099 0.000 1.031 509 S CA 1.071 59.328 58.200 0.095 0.000 0.993 509 S CB -0.229 63.118 63.200 0.245 0.000 0.859 509 S HN 0.441 nan 8.310 nan 0.000 0.453 510 R N 1.156 121.693 120.500 0.062 0.000 2.105 510 R HA -0.033 4.312 4.340 0.008 0.000 0.239 510 R C 2.433 178.774 176.300 0.068 0.000 1.135 510 R CA 1.315 57.463 56.100 0.079 0.000 0.967 510 R CB -0.417 29.899 30.300 0.028 0.000 0.861 510 R HN 0.400 nan 8.270 nan 0.000 0.442 511 A N 0.975 123.833 122.820 0.063 0.000 1.970 511 A HA -0.118 4.207 4.320 0.008 0.000 0.216 511 A C 1.824 179.443 177.584 0.059 0.000 1.170 511 A CA 0.936 53.017 52.037 0.074 0.000 0.645 511 A CB -0.118 18.939 19.000 0.093 0.000 0.816 511 A HN 0.274 nan 8.150 nan 0.000 0.447 512 E N -0.110 120.118 120.200 0.047 0.000 2.072 512 E HA -0.078 4.277 4.350 0.008 0.000 0.191 512 E C 2.342 178.883 176.600 -0.098 0.000 0.985 512 E CA 0.848 57.255 56.400 0.013 0.000 0.801 512 E CB -0.246 29.473 29.700 0.031 0.000 0.750 512 E HN 0.598 nan 8.360 nan 0.000 0.452 513 A N 0.956 123.681 122.820 -0.159 0.000 1.902 513 A HA -0.190 4.135 4.320 0.008 0.000 0.217 513 A C 2.384 179.659 177.584 -0.515 0.000 1.181 513 A CA 1.940 53.672 52.037 -0.509 0.000 0.623 513 A CB -0.965 17.818 19.000 -0.362 0.000 0.818 513 A HN 0.179 nan 8.150 nan 0.000 0.443 514 T N -0.147 114.362 114.554 -0.075 0.000 2.665 514 T HA -0.151 4.204 4.350 0.008 0.000 0.268 514 T C 2.007 176.802 174.700 0.159 0.000 1.035 514 T CA 2.069 64.276 62.100 0.179 0.000 1.151 514 T CB -0.589 68.394 68.868 0.190 0.000 0.862 514 T HN 0.571 nan 8.240 nan 0.000 0.438 515 T N 1.658 116.250 114.554 0.063 0.000 2.737 515 T HA -0.057 4.298 4.350 0.008 0.000 0.265 515 T C 2.205 176.956 174.700 0.085 0.000 1.038 515 T CA 0.979 63.132 62.100 0.089 0.000 1.144 515 T CB -0.504 68.405 68.868 0.068 0.000 0.866 515 T HN 0.148 nan 8.240 nan 0.000 0.434 516 V N 1.123 121.025 119.914 -0.021 0.000 2.343 516 V HA -0.114 4.011 4.120 0.008 0.000 0.247 516 V C 2.249 178.468 176.094 0.209 0.000 1.051 516 V CA 1.524 63.843 62.300 0.031 0.000 1.036 516 V CB -0.758 31.016 31.823 -0.082 0.000 0.654 516 V HN 0.368 nan 8.190 nan 0.000 0.451 517 F N 0.897 120.928 119.950 0.135 0.000 2.186 517 F HA -0.029 4.502 4.527 0.007 0.000 0.299 517 F C 2.459 178.384 175.800 0.208 0.000 1.090 517 F CA 0.753 58.805 58.000 0.088 0.000 1.307 517 F CB -1.588 37.309 39.000 -0.171 0.000 1.019 517 F HN 0.132 nan 8.300 nan 0.000 0.489 518 A N 0.018 123.150 122.820 0.520 0.000 1.898 518 A HA -0.092 4.233 4.320 0.008 0.000 0.216 518 A C 2.440 180.197 177.584 0.289 0.000 1.181 518 A CA 1.806 54.117 52.037 0.456 0.000 0.620 518 A CB -1.162 18.033 19.000 0.326 0.000 0.819 518 A HN 0.166 nan 8.150 nan 0.000 0.442 519 V N 0.087 120.143 119.914 0.236 0.000 2.427 519 V HA -0.226 3.899 4.120 0.008 0.000 0.248 519 V C 2.531 178.759 176.094 0.224 0.000 1.051 519 V CA 1.769 64.178 62.300 0.182 0.000 1.048 519 V CB -0.734 31.178 31.823 0.149 0.000 0.666 519 V HN 0.553 nan 8.190 nan 0.000 0.456 520 L N 0.162 121.562 121.223 0.296 0.000 2.046 520 L HA -0.138 4.207 4.340 0.008 0.000 0.208 520 L C 2.672 179.811 176.870 0.450 0.000 1.077 520 L CA 1.593 56.665 54.840 0.387 0.000 0.747 520 L CB -0.711 41.542 42.059 0.323 0.000 0.896 520 L HN 0.362 nan 8.230 nan 0.000 0.432 521 A N -0.373 122.663 122.820 0.361 0.000 2.015 521 A HA -0.173 4.152 4.320 0.008 0.000 0.219 521 A C 2.086 179.698 177.584 0.048 0.000 1.163 521 A CA 1.182 53.275 52.037 0.093 0.000 0.646 521 A CB -0.337 18.698 19.000 0.058 0.000 0.806 521 A HN 0.442 nan 8.150 nan 0.000 0.448 522 E N -0.648 119.602 120.200 0.084 0.000 2.204 522 E HA -0.156 4.199 4.350 0.008 0.000 0.195 522 E C 1.982 178.548 176.600 -0.057 0.000 0.990 522 E CA 1.101 57.510 56.400 0.014 0.000 0.821 522 E CB -0.042 29.677 29.700 0.033 0.000 0.750 522 E HN 0.588 nan 8.360 nan 0.000 0.477 523 R N -1.345 119.098 120.500 -0.096 0.000 2.316 523 R HA 0.159 4.504 4.340 0.008 0.000 0.201 523 R C -0.244 175.684 176.300 -0.621 0.000 0.888 523 R CA 0.146 55.996 56.100 -0.416 0.000 1.041 523 R CB 0.701 30.635 30.300 -0.609 0.000 1.115 523 R HN 0.017 nan 8.270 nan 0.000 0.559 524 Y N -0.274 120.089 120.300 0.105 0.000 2.545 524 Y HA 0.280 4.835 4.550 0.010 0.000 0.348 524 Y C 0.650 176.666 175.900 0.194 0.000 1.002 524 Y CA -1.077 57.105 58.100 0.137 0.000 1.039 524 Y CB 1.887 40.434 38.460 0.145 0.000 1.271 524 Y HN -0.180 nan 8.280 nan 0.000 0.467 525 E N 0.623 121.012 120.200 0.314 0.000 2.415 525 E HA 0.104 4.459 4.350 0.008 0.000 0.197 525 E C 0.055 176.867 176.600 0.354 0.000 1.007 525 E CA 0.205 56.737 56.400 0.220 0.000 0.890 525 E CB 0.748 30.509 29.700 0.101 0.000 0.891 525 E HN 0.313 nan 8.360 nan 0.000 0.496 526 R N 0.712 121.400 120.500 0.313 0.000 2.626 526 R HA 0.409 4.754 4.340 0.008 0.000 0.274 526 R C -1.992 174.247 176.300 -0.101 0.000 1.031 526 R CA -0.330 55.842 56.100 0.120 0.000 0.898 526 R CB 1.049 31.388 30.300 0.065 0.000 1.222 526 R HN -0.124 nan 8.270 nan 0.000 0.455 527 I N 2.721 123.128 120.570 -0.272 0.000 2.465 527 I HA 0.449 4.624 4.170 0.008 0.000 0.291 527 I C -0.386 175.615 176.117 -0.193 0.000 1.014 527 I CA -0.766 60.343 61.300 -0.320 0.000 1.093 527 I CB 2.208 39.918 38.000 -0.483 0.000 1.267 527 I HN 0.536 nan 8.210 nan 0.000 0.431 528 E N 5.742 125.847 120.200 -0.158 0.000 2.256 528 E HA 0.538 4.893 4.350 0.008 0.000 0.267 528 E C -1.212 175.325 176.600 -0.105 0.000 0.892 528 E CA -0.887 55.448 56.400 -0.108 0.000 0.775 528 E CB 2.935 32.588 29.700 -0.077 0.000 1.207 528 E HN 0.425 nan 8.360 nan 0.000 0.420 529 L N 2.042 123.217 121.223 -0.081 0.000 2.360 529 L HA 0.209 4.554 4.340 0.008 0.000 0.276 529 L C 1.109 177.947 176.870 -0.054 0.000 1.121 529 L CA -0.125 54.675 54.840 -0.067 0.000 0.845 529 L CB 0.725 42.756 42.059 -0.047 0.000 1.143 529 L HN 0.763 nan 8.230 nan 0.000 0.452 530 A N 3.432 126.220 122.820 -0.054 0.000 2.067 530 A HA 0.027 4.352 4.320 0.008 0.000 0.217 530 A C 0.647 178.213 177.584 -0.030 0.000 1.156 530 A CA 0.831 52.842 52.037 -0.043 0.000 0.683 530 A CB -0.081 18.891 19.000 -0.047 0.000 0.808 530 A HN 0.886 nan 8.150 nan 0.000 0.455 531 E N -1.609 118.575 120.200 -0.026 0.000 2.439 531 E HA 0.345 4.700 4.350 0.008 0.000 0.279 531 E C -1.528 175.068 176.600 -0.007 0.000 1.077 531 E CA -1.060 55.331 56.400 -0.015 0.000 0.849 531 E CB 0.288 29.979 29.700 -0.014 0.000 1.408 531 E HN -0.067 nan 8.360 nan 0.000 0.457 532 E N 1.139 121.339 120.200 0.001 0.000 2.398 532 E HA 0.231 4.586 4.350 0.008 0.000 0.263 532 E C -2.094 174.522 176.600 0.027 0.000 1.046 532 E CA -1.528 54.881 56.400 0.015 0.000 0.908 532 E CB 0.271 29.980 29.700 0.015 0.000 0.963 532 E HN 0.301 nan 8.360 nan 0.000 0.431 533 P HA 0.077 nan 4.420 nan 0.000 0.272 533 P C -0.632 176.708 177.300 0.066 0.000 1.230 533 P CA 0.001 63.163 63.100 0.104 0.000 0.788 533 P CB 0.491 32.339 31.700 0.246 0.000 0.949 534 T N 1.198 115.791 114.554 0.065 0.000 2.758 534 T HA 0.484 4.838 4.350 0.008 0.000 0.285 534 T C -0.029 174.651 174.700 -0.033 0.000 0.981 534 T CA -0.429 61.674 62.100 0.004 0.000 0.965 534 T CB 0.409 69.272 68.868 -0.008 0.000 0.927 534 T HN 0.271 nan 8.240 nan 0.000 0.448 535 V N 0.022 119.847 119.914 -0.149 0.000 3.046 535 V HA 1.032 5.157 4.120 0.008 0.000 0.316 535 V C -0.236 175.680 176.094 -0.297 0.000 1.104 535 V CA -1.432 60.645 62.300 -0.371 0.000 1.006 535 V CB 1.802 33.189 31.823 -0.727 0.000 1.058 535 V HN 0.921 nan 8.190 nan 0.000 0.440 536 A N 0.497 123.115 122.820 -0.337 0.000 3.415 536 A HA 0.517 4.842 4.320 0.008 0.000 0.244 536 A C -0.207 177.380 177.584 0.004 0.000 0.988 536 A CA -0.455 51.541 52.037 -0.068 0.000 0.991 536 A CB -0.760 18.302 19.000 0.104 0.000 1.240 536 A HN 1.067 nan 8.150 nan 0.000 0.541 537 H N 1.048 120.135 119.070 0.027 0.000 2.690 537 H HA 0.392 4.953 4.556 0.008 0.000 0.365 537 H C 0.668 176.003 175.328 0.011 0.000 1.142 537 H CA 0.813 56.850 56.048 -0.017 0.000 1.417 537 H CB 0.794 30.512 29.762 -0.073 0.000 1.446 537 H HN 0.799 nan 8.280 nan 0.000 0.599 538 N N 0.019 118.804 118.700 0.142 0.000 3.091 538 N HA 0.036 4.781 4.740 0.008 0.000 0.329 538 N C 0.163 175.728 175.510 0.092 0.000 1.430 538 N CA -0.685 52.430 53.050 0.109 0.000 0.755 538 N CB 0.557 39.093 38.487 0.083 0.000 1.626 538 N HN 0.631 nan 8.380 nan 0.000 0.614 539 D N -1.394 119.104 120.400 0.163 0.000 2.312 539 D HA -0.129 4.516 4.640 0.008 0.000 0.211 539 D C 0.786 177.190 176.300 0.173 0.000 0.964 539 D CA 0.710 54.864 54.000 0.257 0.000 0.877 539 D CB -0.139 40.959 40.800 0.497 0.000 0.924 539 D HN 0.418 nan 8.370 nan 0.000 0.515 540 F N 1.629 121.549 119.950 -0.051 0.000 2.419 540 F HA 0.421 4.952 4.527 0.006 0.000 0.283 540 F C 0.476 176.225 175.800 -0.085 0.000 1.044 540 F CA 0.216 58.160 58.000 -0.093 0.000 1.376 540 F CB 0.405 39.317 39.000 -0.146 0.000 1.131 540 F HN -0.022 nan 8.300 nan 0.000 0.585 541 A N 1.077 123.844 122.820 -0.089 0.000 2.414 541 A HA 0.685 5.010 4.320 0.008 0.000 0.306 541 A C -0.825 176.667 177.584 -0.153 0.000 1.054 541 A CA -0.862 51.047 52.037 -0.214 0.000 0.724 541 A CB 1.089 20.052 19.000 -0.062 0.000 1.267 541 A HN 0.107 nan 8.150 nan 0.000 0.418 542 R N 0.928 121.224 120.500 -0.340 0.000 2.459 542 R HA 0.631 4.976 4.340 0.008 0.000 0.281 542 R C -0.231 175.938 176.300 -0.218 0.000 1.050 542 R CA -0.332 55.548 56.100 -0.366 0.000 1.055 542 R CB 1.221 30.878 30.300 -1.071 0.000 1.045 542 R HN 0.822 nan 8.270 nan 0.000 0.495 543 R N 1.498 122.139 120.500 0.234 0.000 2.566 543 R HA 0.266 4.611 4.340 0.008 0.000 0.271 543 R C -1.522 174.849 176.300 0.118 0.000 1.071 543 R CA -0.535 55.732 56.100 0.278 0.000 0.915 543 R CB 1.209 31.650 30.300 0.235 0.000 1.228 543 R HN 0.522 nan 8.270 nan 0.000 0.449 544 Y N 2.415 122.883 120.300 0.279 0.000 2.334 544 Y HA 0.383 4.939 4.550 0.010 0.000 0.328 544 Y C 1.386 177.301 175.900 0.025 0.000 1.130 544 Y CA -0.315 57.833 58.100 0.080 0.000 1.163 544 Y CB 1.806 40.289 38.460 0.039 0.000 1.207 544 Y HN 0.487 nan 8.280 nan 0.000 0.471 545 R N 1.025 121.590 120.500 0.109 0.000 2.146 545 R HA 0.184 4.528 4.340 0.008 0.000 0.206 545 R C -0.153 176.168 176.300 0.035 0.000 1.049 545 R CA 0.422 56.530 56.100 0.014 0.000 1.029 545 R CB 0.549 30.805 30.300 -0.074 0.000 0.949 545 R HN 0.453 nan 8.270 nan 0.000 0.471 546 K N 0.596 121.041 120.400 0.075 0.000 2.542 546 K HA 0.291 4.615 4.320 0.008 0.000 0.259 546 K C -2.031 174.603 176.600 0.055 0.000 0.932 546 K CA -0.649 55.657 56.287 0.032 0.000 0.820 546 K CB 1.838 34.338 32.500 0.001 0.000 1.345 546 K HN -0.128 nan 8.250 nan 0.000 0.432 547 L N 5.413 126.621 121.223 -0.025 0.000 2.470 547 L HA 0.449 4.794 4.340 0.008 0.000 0.256 547 L C -2.841 173.979 176.870 -0.084 0.000 1.357 547 L CA -1.457 53.338 54.840 -0.076 0.000 0.902 547 L CB 1.472 43.379 42.059 -0.253 0.000 1.121 547 L HN 0.370 nan 8.230 nan 0.000 0.507 548 P HA 0.473 nan 4.420 nan 0.000 0.286 548 P C -0.803 176.450 177.300 -0.078 0.000 1.269 548 P CA -0.066 62.996 63.100 -0.063 0.000 0.787 548 P CB 0.965 32.638 31.700 -0.045 0.000 0.920 549 I N -0.294 120.218 120.570 -0.096 0.000 2.934 549 I HA 0.758 4.933 4.170 0.008 0.000 0.306 549 I C -1.342 174.700 176.117 -0.125 0.000 1.110 549 I CA -1.393 59.836 61.300 -0.119 0.000 1.019 549 I CB 2.521 40.429 38.000 -0.154 0.000 1.227 549 I HN -0.074 nan 8.210 nan 0.000 0.434 550 V N 4.532 124.363 119.914 -0.138 0.000 2.588 550 V HA 0.490 4.615 4.120 0.008 0.000 0.304 550 V C -0.175 175.793 176.094 -0.210 0.000 1.042 550 V CA -0.480 61.730 62.300 -0.150 0.000 0.877 550 V CB 1.848 33.611 31.823 -0.100 0.000 0.996 550 V HN 0.547 nan 8.190 nan 0.000 0.425 551 L N 4.404 125.439 121.223 -0.315 0.000 2.322 551 L HA 0.829 5.174 4.340 0.008 0.000 0.279 551 L C 0.295 176.990 176.870 -0.292 0.000 1.036 551 L CA 0.014 54.557 54.840 -0.495 0.000 0.807 551 L CB 1.982 43.354 42.059 -1.145 0.000 1.226 551 L HN 0.873 nan 8.230 nan 0.000 0.433 552 S N 0.000 115.662 115.700 -0.063 0.000 2.498 552 S HA 0.000 4.475 4.470 0.008 0.000 0.327 552 S CA 0.000 58.285 58.200 0.141 0.000 1.107 552 S CB 0.000 63.232 63.200 0.053 0.000 0.593 552 S HN 0.000 nan 8.310 nan 0.000 0.517