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 3dog_1_D DATA FIRST_RESID 171 DATA SEQUENCE SVNEVPDYHE DIHTYLREME VKCKPKVGYM KKQPDITNSM RAILVDWLVE DATA SEQUENCE VGEEYKLQNE TLHLAVNYID RFLSSMSVLR GKLQLVGTAA MLLASKFEEI DATA SEQUENCE YPPEVAEFVY ITDDTYTKKQ VLRMEHLVLK VLAFDLAAPT INQFLTQYFL DATA SEQUENCE HQQPANCKVE SLAMFLGELS LIDADPYLKY LPSVIAAAAF HLALYTVTGQ DATA SEQUENCE SWPESLVQKT GYTLETLKPC LLDLHQTYLR APQHAQQSIR EKYKNSKYHG DATA SEQUENCE VSLLNPPETL NVEH 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 171 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.619 174.600 0.032 0.000 1.055 171 S CA 0.000 58.212 58.200 0.019 0.000 1.107 171 S CB 0.000 63.210 63.200 0.017 0.000 0.593 172 V N 2.454 122.389 119.914 0.036 0.000 2.626 172 V HA -0.097 4.022 4.120 -0.001 0.000 0.252 172 V C 1.474 177.600 176.094 0.052 0.000 1.067 172 V CA 2.085 64.416 62.300 0.052 0.000 1.081 172 V CB -0.906 30.945 31.823 0.046 0.000 0.686 172 V HN 0.663 nan 8.190 nan 0.000 0.468 173 N N 0.520 119.242 118.700 0.037 0.000 2.381 173 N HA -0.122 4.618 4.740 -0.001 0.000 0.182 173 N C 1.484 177.017 175.510 0.038 0.000 1.025 173 N CA 1.194 54.263 53.050 0.032 0.000 0.888 173 N CB -0.172 38.330 38.487 0.025 0.000 0.965 173 N HN 0.658 nan 8.380 nan 0.000 0.438 174 E N 0.104 120.328 120.200 0.040 0.000 2.474 174 E HA 0.083 4.432 4.350 -0.001 0.000 0.195 174 E C -0.166 176.480 176.600 0.077 0.000 1.039 174 E CA -0.215 56.207 56.400 0.036 0.000 0.881 174 E CB 0.602 30.305 29.700 0.006 0.000 0.970 174 E HN -0.138 nan 8.360 nan 0.000 0.486 175 V N 2.654 122.632 119.914 0.106 0.000 5.889 175 V HA -0.195 3.924 4.120 -0.001 0.000 0.209 175 V C -1.562 174.673 176.094 0.236 0.000 0.681 175 V CA 0.414 62.823 62.300 0.182 0.000 0.547 175 V CB -0.154 31.781 31.823 0.186 0.000 0.309 175 V HN 0.261 nan 8.190 nan 0.000 0.471 176 P HA -0.058 nan 4.420 nan 0.000 0.217 176 P C 1.088 178.448 177.300 0.101 0.000 1.151 176 P CA 1.607 64.832 63.100 0.209 0.000 0.828 176 P CB 0.168 31.928 31.700 0.100 0.000 0.788 177 D N -1.996 118.375 120.400 -0.050 0.000 2.371 177 D HA -0.081 4.559 4.640 -0.001 0.000 0.221 177 D C 0.776 176.701 176.300 -0.625 0.000 0.986 177 D CA 0.996 54.771 54.000 -0.375 0.000 0.899 177 D CB -0.342 40.126 40.800 -0.553 0.000 0.902 177 D HN 0.347 nan 8.370 nan 0.000 0.530 178 Y N -2.525 117.772 120.300 -0.004 0.000 2.476 178 Y HA 0.106 4.655 4.550 -0.001 0.000 0.261 178 Y C 1.684 177.577 175.900 -0.012 0.000 1.077 178 Y CA -0.322 57.767 58.100 -0.018 0.000 1.240 178 Y CB -0.358 38.106 38.460 0.006 0.000 1.317 178 Y HN 0.082 nan 8.280 nan 0.000 0.540 179 H N -0.328 118.834 119.070 0.153 0.000 2.387 179 H HA -0.094 4.461 4.556 -0.001 0.000 0.299 179 H C 1.447 176.863 175.328 0.146 0.000 1.099 179 H CA 2.123 58.249 56.048 0.130 0.000 1.315 179 H CB -0.189 29.629 29.762 0.094 0.000 1.380 179 H HN 0.321 nan 8.280 nan 0.000 0.513 180 E N 0.358 120.289 120.200 -0.449 0.000 2.028 180 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 180 E C 1.817 178.447 176.600 0.050 0.000 0.988 180 E CA 1.127 57.431 56.400 -0.161 0.000 0.799 180 E CB -0.010 29.533 29.700 -0.262 0.000 0.755 180 E HN 0.523 nan 8.360 nan 0.000 0.447 181 D N 0.637 121.050 120.400 0.022 0.000 2.116 181 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 181 D C 1.916 178.303 176.300 0.144 0.000 0.998 181 D CA 1.023 55.076 54.000 0.088 0.000 0.836 181 D CB -0.205 40.654 40.800 0.099 0.000 0.951 181 D HN 0.175 nan 8.370 nan 0.000 0.449 182 I N -0.230 120.437 120.570 0.162 0.000 2.252 182 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 182 I C 2.315 178.544 176.117 0.187 0.000 1.102 182 I CA 0.987 62.390 61.300 0.172 0.000 1.385 182 I CB -0.212 37.877 38.000 0.147 0.000 1.064 182 I HN 0.082 nan 8.210 nan 0.000 0.414 183 H N 0.861 120.005 119.070 0.124 0.000 2.321 183 H HA -0.166 4.389 4.556 -0.001 0.000 0.300 183 H C 2.200 177.635 175.328 0.178 0.000 1.087 183 H CA 2.406 58.540 56.048 0.145 0.000 1.319 183 H CB -0.231 29.646 29.762 0.193 0.000 1.379 183 H HN 0.125 nan 8.280 nan 0.000 0.501 184 T N -0.227 114.393 114.554 0.111 0.000 2.720 184 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 184 T C 1.607 176.354 174.700 0.078 0.000 1.037 184 T CA 1.625 63.763 62.100 0.063 0.000 1.144 184 T CB -0.701 68.241 68.868 0.124 0.000 0.864 184 T HN 0.431 nan 8.240 nan 0.000 0.444 185 Y N 1.613 121.916 120.300 0.005 0.000 2.200 185 Y HA 0.017 4.566 4.550 -0.001 0.000 0.290 185 Y C 2.018 177.920 175.900 0.004 0.000 1.137 185 Y CA 0.862 58.968 58.100 0.010 0.000 1.163 185 Y CB -0.528 37.941 38.460 0.016 0.000 0.988 185 Y HN 0.116 nan 8.280 nan 0.000 0.518 186 L N -0.418 120.780 121.223 -0.043 0.000 2.046 186 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 186 L C 2.629 179.535 176.870 0.060 0.000 1.077 186 L CA 1.216 55.985 54.840 -0.118 0.000 0.747 186 L CB -0.530 41.341 42.059 -0.313 0.000 0.896 186 L HN 0.082 nan 8.230 nan 0.000 0.432 187 R N 0.099 120.637 120.500 0.063 0.000 2.120 187 R HA -0.186 4.153 4.340 -0.001 0.000 0.234 187 R C 2.063 178.365 176.300 0.003 0.000 1.123 187 R CA 1.348 57.484 56.100 0.059 0.000 0.975 187 R CB -0.406 29.830 30.300 -0.107 0.000 0.866 187 R HN 0.528 nan 8.270 nan 0.000 0.446 188 E N -0.300 119.868 120.200 -0.053 0.000 2.112 188 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 188 E C 1.683 178.208 176.600 -0.124 0.000 0.979 188 E CA 0.600 56.958 56.400 -0.070 0.000 0.814 188 E CB 0.203 29.874 29.700 -0.048 0.000 0.762 188 E HN 0.057 nan 8.360 nan 0.000 0.460 189 M N 1.141 120.597 119.600 -0.240 0.000 2.288 189 M HA -0.084 4.396 4.480 -0.001 0.000 0.266 189 M C 2.125 178.375 176.300 -0.084 0.000 1.072 189 M CA 1.309 56.464 55.300 -0.242 0.000 1.132 189 M CB -0.739 31.601 32.600 -0.434 0.000 1.386 189 M HN 0.244 nan 8.290 nan 0.000 0.432 190 E N 0.144 120.339 120.200 -0.007 0.000 2.204 190 E HA -0.121 4.229 4.350 -0.001 0.000 0.195 190 E C 1.733 178.351 176.600 0.031 0.000 0.990 190 E CA 1.299 57.733 56.400 0.057 0.000 0.821 190 E CB -0.519 29.272 29.700 0.151 0.000 0.750 190 E HN 0.252 nan 8.360 nan 0.000 0.477 191 V N 1.208 121.128 119.914 0.011 0.000 2.548 191 V HA -0.168 3.951 4.120 -0.001 0.000 0.249 191 V C 2.078 178.175 176.094 0.004 0.000 1.055 191 V CA 1.953 64.259 62.300 0.009 0.000 1.065 191 V CB -0.316 31.511 31.823 0.007 0.000 0.681 191 V HN 0.253 nan 8.190 nan 0.000 0.462 192 K N -1.206 119.189 120.400 -0.009 0.000 2.314 192 K HA 0.037 4.356 4.320 -0.001 0.000 0.198 192 K C 1.675 178.277 176.600 0.002 0.000 1.045 192 K CA 0.842 57.125 56.287 -0.007 0.000 0.988 192 K CB -0.025 32.464 32.500 -0.018 0.000 0.783 192 K HN 0.402 nan 8.250 nan 0.000 0.484 193 C N 1.535 120.839 119.300 0.007 0.000 2.791 193 C HA 0.152 4.612 4.460 -0.001 0.000 0.270 193 C C 0.822 175.834 174.990 0.038 0.000 1.257 193 C CA -0.703 58.329 59.018 0.023 0.000 1.699 193 C CB -0.876 26.879 27.740 0.025 0.000 1.904 193 C HN 0.258 nan 8.230 nan 0.000 0.603 194 K N 3.055 123.476 120.400 0.035 0.000 2.383 194 K HA 0.162 4.481 4.320 -0.001 0.000 0.286 194 K C -2.018 174.612 176.600 0.050 0.000 1.051 194 K CA -0.789 55.525 56.287 0.046 0.000 0.974 194 K CB 0.626 33.147 32.500 0.036 0.000 0.968 194 K HN 0.193 nan 8.250 nan 0.000 0.475 195 P HA 0.006 nan 4.420 nan 0.000 0.272 195 P C -1.153 176.215 177.300 0.114 0.000 1.240 195 P CA -0.240 62.916 63.100 0.094 0.000 0.791 195 P CB 0.418 32.212 31.700 0.156 0.000 0.978 196 K N 0.795 121.273 120.400 0.131 0.000 2.350 196 K HA 0.123 4.442 4.320 -0.001 0.000 0.279 196 K C 0.927 177.608 176.600 0.135 0.000 1.027 196 K CA -0.580 55.774 56.287 0.113 0.000 0.969 196 K CB 0.382 32.931 32.500 0.082 0.000 0.954 196 K HN 0.038 nan 8.250 nan 0.000 0.474 197 V N 2.842 122.780 119.914 0.040 0.000 2.282 197 V HA -0.207 3.913 4.120 -0.001 0.000 0.249 197 V C 1.608 177.661 176.094 -0.069 0.000 1.057 197 V CA 2.430 64.715 62.300 -0.025 0.000 1.032 197 V CB -0.522 31.265 31.823 -0.060 0.000 0.645 197 V HN 1.063 nan 8.190 nan 0.000 0.447 198 G N -1.579 107.197 108.800 -0.041 0.000 4.294 198 G HA2 0.192 4.152 3.960 -0.001 0.000 0.301 198 G HA3 0.192 4.152 3.960 -0.001 0.000 0.301 198 G C 0.582 175.469 174.900 -0.022 0.000 1.321 198 G CA 0.115 45.172 45.100 -0.071 0.000 1.190 198 G HN 0.614 nan 8.290 nan 0.000 0.600 199 Y N -0.980 119.312 120.300 -0.013 0.000 2.373 199 Y HA 0.112 4.661 4.550 -0.001 0.000 0.293 199 Y C 2.130 178.028 175.900 -0.003 0.000 1.129 199 Y CA 0.680 58.775 58.100 -0.008 0.000 1.226 199 Y CB -0.164 38.294 38.460 -0.002 0.000 1.000 199 Y HN 0.249 nan 8.280 nan 0.000 0.549 200 M N 1.167 120.603 119.600 -0.272 0.000 2.296 200 M HA -0.024 4.455 4.480 -0.001 0.000 0.265 200 M C 1.841 178.122 176.300 -0.032 0.000 1.064 200 M CA 1.461 56.677 55.300 -0.139 0.000 1.109 200 M CB -0.433 32.005 32.600 -0.270 0.000 1.396 200 M HN 0.212 nan 8.290 nan 0.000 0.430 201 K N -0.722 119.652 120.400 -0.043 0.000 2.280 201 K HA -0.102 4.218 4.320 -0.001 0.000 0.202 201 K C 1.393 177.999 176.600 0.009 0.000 1.047 201 K CA 0.981 57.256 56.287 -0.019 0.000 0.942 201 K CB 0.103 32.585 32.500 -0.030 0.000 0.739 201 K HN 0.305 nan 8.250 nan 0.000 0.457 202 K N -0.259 120.163 120.400 0.037 0.000 2.355 202 K HA 0.087 4.406 4.320 -0.001 0.000 0.198 202 K C -0.187 176.443 176.600 0.051 0.000 1.039 202 K CA -0.004 56.308 56.287 0.040 0.000 1.075 202 K CB 0.786 33.312 32.500 0.043 0.000 0.870 202 K HN -0.011 nan 8.250 nan 0.000 0.540 203 Q N 1.688 121.534 119.800 0.077 0.000 2.361 203 Q HA 0.092 4.432 4.340 -0.001 0.000 0.250 203 Q C -1.899 174.131 176.000 0.050 0.000 1.023 203 Q CA -1.427 54.422 55.803 0.077 0.000 0.915 203 Q CB 1.179 29.995 28.738 0.130 0.000 1.238 203 Q HN 0.095 nan 8.270 nan 0.000 0.451 204 P HA -0.087 nan 4.420 nan 0.000 0.225 204 P C 0.389 177.705 177.300 0.025 0.000 1.156 204 P CA 0.900 64.014 63.100 0.024 0.000 0.787 204 P CB 0.636 32.346 31.700 0.016 0.000 0.802 205 D N -0.356 120.065 120.400 0.034 0.000 2.423 205 D HA 0.111 4.750 4.640 -0.001 0.000 0.212 205 D C 0.924 177.249 176.300 0.041 0.000 1.060 205 D CA 0.039 54.059 54.000 0.033 0.000 0.872 205 D CB 0.241 41.061 40.800 0.034 0.000 1.012 205 D HN 0.219 nan 8.370 nan 0.000 0.503 206 I N -1.116 119.487 120.570 0.055 0.000 2.693 206 I HA 0.611 4.781 4.170 -0.001 0.000 0.303 206 I C -0.098 176.054 176.117 0.057 0.000 1.025 206 I CA -0.746 60.592 61.300 0.064 0.000 1.086 206 I CB 2.155 40.210 38.000 0.091 0.000 1.268 206 I HN -0.190 nan 8.210 nan 0.000 0.440 207 T N -0.315 114.267 114.554 0.047 0.000 2.883 207 T HA 0.391 4.741 4.350 -0.001 0.000 0.284 207 T C 0.588 175.303 174.700 0.026 0.000 1.041 207 T CA -0.785 61.330 62.100 0.025 0.000 1.007 207 T CB 1.422 70.298 68.868 0.014 0.000 1.220 207 T HN 0.618 nan 8.240 nan 0.000 0.552 208 N N 0.678 119.376 118.700 -0.002 0.000 2.120 208 N HA -0.117 4.622 4.740 -0.001 0.000 0.188 208 N C 2.115 177.646 175.510 0.034 0.000 1.024 208 N CA 1.626 54.675 53.050 -0.001 0.000 0.852 208 N CB -0.794 37.678 38.487 -0.026 0.000 1.003 208 N HN 0.673 nan 8.380 nan 0.000 0.424 209 S N 0.815 116.531 115.700 0.026 0.000 2.365 209 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 209 S C 2.017 176.650 174.600 0.054 0.000 1.039 209 S CA 1.211 59.432 58.200 0.035 0.000 1.033 209 S CB -0.130 63.079 63.200 0.014 0.000 0.887 209 S HN 0.226 nan 8.310 nan 0.000 0.447 210 M N 0.582 120.212 119.600 0.050 0.000 2.080 210 M HA -0.109 4.371 4.480 -0.001 0.000 0.260 210 M C 2.566 178.916 176.300 0.084 0.000 1.068 210 M CA 1.795 57.130 55.300 0.060 0.000 1.109 210 M CB -0.461 32.171 32.600 0.054 0.000 1.342 210 M HN 0.349 nan 8.290 nan 0.000 0.405 211 R N 0.542 121.099 120.500 0.095 0.000 2.091 211 R HA -0.173 4.166 4.340 -0.001 0.000 0.238 211 R C 2.143 178.516 176.300 0.122 0.000 1.136 211 R CA 1.757 57.928 56.100 0.119 0.000 0.959 211 R CB -0.296 30.078 30.300 0.124 0.000 0.856 211 R HN 0.390 nan 8.270 nan 0.000 0.437 212 A N 1.039 123.928 122.820 0.116 0.000 1.883 212 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 212 A C 2.115 179.787 177.584 0.147 0.000 1.186 212 A CA 1.562 53.681 52.037 0.138 0.000 0.624 212 A CB -0.533 18.571 19.000 0.175 0.000 0.822 212 A HN 0.330 nan 8.150 nan 0.000 0.444 213 I N -0.860 119.790 120.570 0.133 0.000 2.113 213 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 213 I C 2.418 178.649 176.117 0.189 0.000 1.064 213 I CA 1.652 63.034 61.300 0.137 0.000 1.320 213 I CB -0.346 37.706 38.000 0.088 0.000 1.028 213 I HN 0.438 nan 8.210 nan 0.000 0.406 214 L N -0.073 121.259 121.223 0.182 0.000 1.994 214 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 214 L C 2.462 179.509 176.870 0.296 0.000 1.071 214 L CA 1.784 56.781 54.840 0.262 0.000 0.745 214 L CB -0.489 41.692 42.059 0.204 0.000 0.892 214 L HN 0.030 nan 8.230 nan 0.000 0.431 215 V N -0.154 119.872 119.914 0.186 0.000 2.332 215 V HA -0.351 3.769 4.120 -0.001 0.000 0.248 215 V C 2.295 178.456 176.094 0.112 0.000 1.055 215 V CA 2.134 64.506 62.300 0.121 0.000 1.038 215 V CB -0.879 30.983 31.823 0.066 0.000 0.651 215 V HN 0.610 nan 8.190 nan 0.000 0.450 216 D N -1.388 119.095 120.400 0.138 0.000 2.149 216 D HA -0.271 4.368 4.640 -0.001 0.000 0.198 216 D C 1.881 178.291 176.300 0.183 0.000 0.990 216 D CA 1.539 55.619 54.000 0.133 0.000 0.839 216 D CB -0.191 40.696 40.800 0.145 0.000 0.948 216 D HN 0.591 nan 8.370 nan 0.000 0.460 217 W N 0.799 122.139 121.300 0.067 0.000 2.388 217 W HA -0.030 4.629 4.660 -0.001 0.000 0.294 217 W C 1.593 178.166 176.519 0.091 0.000 1.212 217 W CA 0.913 58.305 57.345 0.078 0.000 1.271 217 W CB -0.367 29.141 29.460 0.080 0.000 1.126 217 W HN 0.004 nan 8.180 nan 0.000 0.535 218 L N 0.044 121.210 121.223 -0.096 0.000 2.079 218 L HA -0.270 4.070 4.340 -0.001 0.000 0.210 218 L C 2.282 179.040 176.870 -0.185 0.000 1.081 218 L CA 1.403 56.081 54.840 -0.269 0.000 0.752 218 L CB -1.228 40.794 42.059 -0.062 0.000 0.896 218 L HN -0.121 nan 8.230 nan 0.000 0.433 219 V N -0.306 119.564 119.914 -0.073 0.000 2.343 219 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 219 V C 2.361 178.431 176.094 -0.040 0.000 1.051 219 V CA 1.823 64.108 62.300 -0.026 0.000 1.036 219 V CB -0.497 31.340 31.823 0.023 0.000 0.654 219 V HN 0.456 nan 8.190 nan 0.000 0.451 220 E N -0.126 120.036 120.200 -0.064 0.000 2.085 220 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 220 E C 2.260 178.789 176.600 -0.118 0.000 0.994 220 E CA 1.616 57.980 56.400 -0.059 0.000 0.801 220 E CB -0.198 29.499 29.700 -0.004 0.000 0.743 220 E HN 0.466 nan 8.360 nan 0.000 0.453 221 V N 0.630 120.375 119.914 -0.281 0.000 2.343 221 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 221 V C 2.363 178.446 176.094 -0.018 0.000 1.051 221 V CA 1.979 64.157 62.300 -0.204 0.000 1.036 221 V CB -1.022 30.518 31.823 -0.471 0.000 0.654 221 V HN 0.425 nan 8.190 nan 0.000 0.451 222 G N -0.506 108.270 108.800 -0.041 0.000 2.442 222 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 222 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 222 G C 1.508 176.437 174.900 0.049 0.000 1.141 222 G CA 0.798 45.916 45.100 0.030 0.000 0.763 222 G HN 0.480 nan 8.290 nan 0.000 0.554 223 E N 0.343 120.554 120.200 0.019 0.000 2.051 223 E HA -0.041 4.308 4.350 -0.001 0.000 0.189 223 E C 2.334 178.916 176.600 -0.031 0.000 0.979 223 E CA 1.125 57.533 56.400 0.013 0.000 0.803 223 E CB -0.388 29.320 29.700 0.014 0.000 0.761 223 E HN 0.597 nan 8.360 nan 0.000 0.451 224 E N 0.053 120.207 120.200 -0.077 0.000 2.085 224 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 224 E C 1.102 177.490 176.600 -0.353 0.000 0.994 224 E CA 1.267 57.529 56.400 -0.230 0.000 0.801 224 E CB -0.283 29.237 29.700 -0.299 0.000 0.743 224 E HN 0.312 nan 8.360 nan 0.000 0.453 225 Y N 0.272 120.529 120.300 -0.071 0.000 2.493 225 Y HA 0.310 4.860 4.550 -0.001 0.000 0.275 225 Y C -0.147 175.731 175.900 -0.037 0.000 1.183 225 Y CA -0.049 58.005 58.100 -0.077 0.000 1.258 225 Y CB 0.225 38.603 38.460 -0.136 0.000 1.108 225 Y HN -0.128 nan 8.280 nan 0.000 0.521 226 K N 0.855 121.293 120.400 0.063 0.000 3.156 226 K HA -0.214 4.105 4.320 -0.001 0.000 0.266 226 K C -0.652 176.003 176.600 0.092 0.000 0.966 226 K CA 0.212 56.533 56.287 0.056 0.000 0.719 226 K CB -1.797 30.716 32.500 0.022 0.000 1.333 226 K HN 0.392 nan 8.250 nan 0.000 0.468 227 L N 0.646 121.935 121.223 0.110 0.000 2.456 227 L HA 0.172 4.511 4.340 -0.001 0.000 0.257 227 L C 1.223 178.162 176.870 0.116 0.000 1.162 227 L CA -0.933 53.977 54.840 0.117 0.000 0.808 227 L CB 0.404 42.536 42.059 0.121 0.000 1.136 227 L HN 0.141 nan 8.230 nan 0.000 0.466 228 Q N 1.058 120.928 119.800 0.117 0.000 2.364 228 Q HA 0.033 4.372 4.340 -0.001 0.000 0.267 228 Q C 0.584 176.667 176.000 0.139 0.000 0.999 228 Q CA -0.032 55.844 55.803 0.121 0.000 0.886 228 Q CB 0.608 29.409 28.738 0.105 0.000 1.243 228 Q HN 0.449 nan 8.270 nan 0.000 0.415 229 N N 1.833 120.632 118.700 0.164 0.000 2.205 229 N HA -0.206 4.533 4.740 -0.001 0.000 0.186 229 N C 1.395 177.044 175.510 0.232 0.000 1.015 229 N CA 1.118 54.297 53.050 0.215 0.000 0.862 229 N CB 0.063 38.697 38.487 0.244 0.000 0.986 229 N HN 0.573 nan 8.380 nan 0.000 0.429 230 E N 0.546 120.817 120.200 0.119 0.000 2.085 230 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 230 E C 1.489 178.153 176.600 0.108 0.000 0.994 230 E CA 1.618 58.060 56.400 0.070 0.000 0.801 230 E CB -0.487 29.239 29.700 0.044 0.000 0.743 230 E HN 0.283 nan 8.360 nan 0.000 0.453 231 T N 1.394 116.016 114.554 0.114 0.000 2.720 231 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 231 T C 1.768 176.499 174.700 0.052 0.000 1.037 231 T CA 1.235 63.393 62.100 0.097 0.000 1.144 231 T CB -0.343 68.598 68.868 0.120 0.000 0.864 231 T HN 0.181 nan 8.240 nan 0.000 0.444 232 L N 0.304 121.578 121.223 0.084 0.000 2.017 232 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 232 L C 2.643 179.491 176.870 -0.036 0.000 1.073 232 L CA 1.815 56.669 54.840 0.023 0.000 0.745 232 L CB -0.496 41.581 42.059 0.031 0.000 0.894 232 L HN 0.455 nan 8.230 nan 0.000 0.432 233 H N -0.393 118.640 119.070 -0.062 0.000 2.387 233 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 233 H C 2.382 177.598 175.328 -0.186 0.000 1.090 233 H CA 1.520 57.516 56.048 -0.086 0.000 1.332 233 H CB 0.119 29.851 29.762 -0.050 0.000 1.386 233 H HN 0.379 nan 8.280 nan 0.000 0.516 234 L N 0.271 121.404 121.223 -0.150 0.000 2.017 234 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 234 L C 3.019 179.309 176.870 -0.966 0.000 1.073 234 L CA 0.963 55.468 54.840 -0.558 0.000 0.745 234 L CB -0.518 41.238 42.059 -0.505 0.000 0.894 234 L HN 0.219 nan 8.230 nan 0.000 0.432 235 A N -0.259 122.229 122.820 -0.554 0.000 1.908 235 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 235 A C 2.335 179.803 177.584 -0.194 0.000 1.181 235 A CA 2.017 53.856 52.037 -0.330 0.000 0.627 235 A CB -0.943 18.000 19.000 -0.095 0.000 0.818 235 A HN 0.211 nan 8.150 nan 0.000 0.445 236 V N 1.353 121.173 119.914 -0.156 0.000 2.287 236 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 236 V C 2.551 178.618 176.094 -0.045 0.000 1.053 236 V CA 2.205 64.464 62.300 -0.069 0.000 1.027 236 V CB -1.028 30.746 31.823 -0.082 0.000 0.646 236 V HN 0.799 nan 8.190 nan 0.000 0.447 237 N N -0.328 118.300 118.700 -0.119 0.000 2.104 237 N HA -0.227 4.512 4.740 -0.001 0.000 0.190 237 N C 1.974 177.526 175.510 0.070 0.000 1.024 237 N CA 1.881 54.904 53.050 -0.044 0.000 0.853 237 N CB -0.182 38.255 38.487 -0.083 0.000 1.008 237 N HN 0.503 nan 8.380 nan 0.000 0.424 238 Y N 1.434 121.721 120.300 -0.022 0.000 2.181 238 Y HA -0.050 4.499 4.550 -0.001 0.000 0.288 238 Y C 2.517 178.414 175.900 -0.005 0.000 1.146 238 Y CA 0.330 58.408 58.100 -0.036 0.000 1.164 238 Y CB -0.876 37.536 38.460 -0.079 0.000 0.982 238 Y HN 0.046 nan 8.280 nan 0.000 0.515 239 I N 0.038 120.691 120.570 0.138 0.000 2.142 239 I HA -0.310 3.859 4.170 -0.001 0.000 0.240 239 I C 2.060 178.221 176.117 0.073 0.000 1.078 239 I CA 1.723 63.080 61.300 0.093 0.000 1.343 239 I CB -0.393 37.655 38.000 0.079 0.000 1.046 239 I HN 0.117 nan 8.210 nan 0.000 0.405 240 D N 0.544 120.986 120.400 0.069 0.000 2.149 240 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 240 D C 2.354 178.546 176.300 -0.180 0.000 0.990 240 D CA 1.230 55.231 54.000 0.002 0.000 0.839 240 D CB -0.212 40.719 40.800 0.218 0.000 0.948 240 D HN 0.304 nan 8.370 nan 0.000 0.460 241 R N -0.556 119.933 120.500 -0.018 0.000 2.075 241 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 241 R C 2.261 178.524 176.300 -0.062 0.000 1.126 241 R CA 0.568 56.652 56.100 -0.028 0.000 0.963 241 R CB -0.414 29.915 30.300 0.048 0.000 0.858 241 R HN 0.135 nan 8.270 nan 0.000 0.435 242 F N 1.442 121.310 119.950 -0.137 0.000 2.069 242 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 242 F C 1.794 177.472 175.800 -0.203 0.000 1.113 242 F CA 1.588 59.504 58.000 -0.141 0.000 1.214 242 F CB -0.162 38.777 39.000 -0.101 0.000 0.978 242 F HN -0.085 nan 8.300 nan 0.000 0.474 243 L N -0.776 120.382 121.223 -0.108 0.000 2.362 243 L HA -0.158 4.181 4.340 -0.001 0.000 0.219 243 L C 2.245 178.754 176.870 -0.602 0.000 1.134 243 L CA 0.819 55.459 54.840 -0.333 0.000 0.807 243 L CB -0.735 41.117 42.059 -0.344 0.000 0.927 243 L HN 0.080 nan 8.230 nan 0.000 0.447 244 S N -0.714 114.614 115.700 -0.620 0.000 2.515 244 S HA -0.065 4.405 4.470 -0.001 0.000 0.231 244 S C 1.751 176.229 174.600 -0.203 0.000 0.987 244 S CA 1.226 59.213 58.200 -0.355 0.000 0.936 244 S CB 0.061 63.140 63.200 -0.202 0.000 0.766 244 S HN 0.597 nan 8.310 nan 0.000 0.528 245 S N -0.828 114.711 115.700 -0.269 0.000 2.649 245 S HA 0.414 4.883 4.470 -0.001 0.000 0.246 245 S C 0.133 174.553 174.600 -0.300 0.000 1.057 245 S CA -0.433 57.620 58.200 -0.244 0.000 1.051 245 S CB 0.417 63.483 63.200 -0.223 0.000 1.018 245 S HN 0.149 nan 8.310 nan 0.000 0.569 246 M N 2.127 121.482 119.600 -0.409 0.000 2.321 246 M HA 0.497 4.976 4.480 -0.001 0.000 0.315 246 M C -0.814 175.372 176.300 -0.189 0.000 1.052 246 M CA -0.308 54.758 55.300 -0.390 0.000 0.936 246 M CB 1.480 33.609 32.600 -0.786 0.000 1.639 246 M HN -0.088 nan 8.290 nan 0.000 0.433 247 S N 2.213 117.852 115.700 -0.102 0.000 2.481 247 S HA 0.495 4.965 4.470 -0.001 0.000 0.276 247 S C -0.118 174.490 174.600 0.013 0.000 1.247 247 S CA -0.461 57.723 58.200 -0.027 0.000 1.053 247 S CB 0.316 63.505 63.200 -0.018 0.000 0.925 247 S HN 0.464 nan 8.310 nan 0.000 0.491 248 V N 5.527 125.472 119.914 0.052 0.000 2.588 248 V HA 0.394 4.514 4.120 -0.001 0.000 0.304 248 V C 0.019 176.153 176.094 0.068 0.000 1.042 248 V CA -0.812 61.538 62.300 0.083 0.000 0.877 248 V CB 1.685 33.592 31.823 0.140 0.000 0.996 248 V HN 0.734 nan 8.190 nan 0.000 0.425 249 L N 3.483 124.741 121.223 0.058 0.000 2.453 249 L HA 0.418 4.757 4.340 -0.001 0.000 0.261 249 L C 1.883 178.788 176.870 0.058 0.000 1.179 249 L CA -0.193 54.678 54.840 0.051 0.000 0.813 249 L CB 0.459 42.544 42.059 0.043 0.000 1.110 249 L HN 0.713 nan 8.230 nan 0.000 0.466 250 R N 1.346 121.876 120.500 0.050 0.000 2.103 250 R HA -0.155 4.185 4.340 -0.001 0.000 0.242 250 R C 1.679 178.014 176.300 0.059 0.000 1.142 250 R CA 1.823 57.953 56.100 0.049 0.000 0.960 250 R CB -0.410 29.910 30.300 0.033 0.000 0.858 250 R HN 0.935 nan 8.270 nan 0.000 0.439 251 G N -0.532 108.306 108.800 0.064 0.000 2.848 251 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.208 251 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.208 251 G C 0.968 175.981 174.900 0.188 0.000 1.152 251 G CA 0.122 45.276 45.100 0.091 0.000 0.789 251 G HN 0.149 nan 8.290 nan 0.000 0.531 252 K N -0.412 120.065 120.400 0.129 0.000 2.402 252 K HA 0.243 4.563 4.320 -0.001 0.000 0.203 252 K C 1.819 178.427 176.600 0.013 0.000 1.077 252 K CA -0.413 55.917 56.287 0.071 0.000 1.051 252 K CB 0.247 32.766 32.500 0.030 0.000 0.907 252 K HN 0.275 nan 8.250 nan 0.000 0.554 253 L N 2.136 123.398 121.223 0.064 0.000 2.012 253 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 253 L C 2.328 179.223 176.870 0.042 0.000 1.073 253 L CA 2.038 56.912 54.840 0.056 0.000 0.748 253 L CB -0.368 41.736 42.059 0.075 0.000 0.891 253 L HN 0.224 nan 8.230 nan 0.000 0.431 254 Q N -1.307 118.542 119.800 0.080 0.000 2.167 254 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 254 Q C 2.202 178.221 176.000 0.032 0.000 0.970 254 Q CA 1.627 57.484 55.803 0.090 0.000 0.855 254 Q CB -0.179 28.597 28.738 0.063 0.000 0.911 254 Q HN 0.545 nan 8.270 nan 0.000 0.438 255 L N -0.307 120.726 121.223 -0.315 0.000 2.056 255 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 255 L C 2.046 178.723 176.870 -0.322 0.000 1.078 255 L CA 1.389 55.823 54.840 -0.676 0.000 0.749 255 L CB -0.562 40.801 42.059 -1.161 0.000 0.901 255 L HN 0.064 nan 8.230 nan 0.000 0.433 256 V N 0.374 120.127 119.914 -0.269 0.000 2.231 256 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 256 V C 2.661 178.644 176.094 -0.185 0.000 1.054 256 V CA 2.032 64.138 62.300 -0.323 0.000 1.015 256 V CB -1.870 29.771 31.823 -0.303 0.000 0.638 256 V HN 0.632 nan 8.190 nan 0.000 0.444 257 G N -0.389 108.395 108.800 -0.026 0.000 2.469 257 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.219 257 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.219 257 G C 1.667 176.660 174.900 0.154 0.000 1.150 257 G CA 1.762 46.930 45.100 0.113 0.000 0.763 257 G HN 0.506 nan 8.290 nan 0.000 0.561 258 T N 1.665 116.338 114.554 0.199 0.000 2.708 258 T HA 0.022 4.372 4.350 -0.001 0.000 0.266 258 T C 2.806 177.469 174.700 -0.062 0.000 1.037 258 T CA 1.590 63.816 62.100 0.210 0.000 1.146 258 T CB -0.416 68.619 68.868 0.278 0.000 0.865 258 T HN 0.395 nan 8.240 nan 0.000 0.435 259 A N 1.539 124.276 122.820 -0.139 0.000 1.933 259 A HA 0.187 4.507 4.320 -0.001 0.000 0.218 259 A C 2.677 180.136 177.584 -0.209 0.000 1.175 259 A CA 1.776 53.676 52.037 -0.227 0.000 0.628 259 A CB -1.149 17.699 19.000 -0.254 0.000 0.814 259 A HN 0.509 nan 8.150 nan 0.000 0.444 260 A N -0.995 121.747 122.820 -0.130 0.000 1.883 260 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 260 A C 2.185 179.784 177.584 0.026 0.000 1.186 260 A CA 2.335 54.374 52.037 0.004 0.000 0.624 260 A CB -0.498 18.525 19.000 0.038 0.000 0.822 260 A HN 0.508 nan 8.150 nan 0.000 0.444 261 M N -0.936 118.638 119.600 -0.044 0.000 2.117 261 M HA -0.060 4.419 4.480 -0.001 0.000 0.262 261 M C 1.900 178.074 176.300 -0.210 0.000 1.065 261 M CA 1.514 56.804 55.300 -0.017 0.000 1.114 261 M CB -0.595 32.089 32.600 0.140 0.000 1.361 261 M HN 0.405 nan 8.290 nan 0.000 0.408 262 L N -0.128 120.653 121.223 -0.736 0.000 1.989 262 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 262 L C 2.109 178.800 176.870 -0.299 0.000 1.071 262 L CA 1.990 56.247 54.840 -0.973 0.000 0.749 262 L CB -1.059 40.401 42.059 -0.999 0.000 0.890 262 L HN 0.405 nan 8.230 nan 0.000 0.431 263 L N -0.580 120.534 121.223 -0.182 0.000 2.012 263 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 263 L C 2.659 179.616 176.870 0.144 0.000 1.073 263 L CA 1.461 56.268 54.840 -0.054 0.000 0.748 263 L CB -0.832 41.138 42.059 -0.148 0.000 0.891 263 L HN 0.460 nan 8.230 nan 0.000 0.431 264 A N -0.965 122.015 122.820 0.266 0.000 1.933 264 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 264 A C 2.464 180.196 177.584 0.247 0.000 1.175 264 A CA 2.066 54.298 52.037 0.325 0.000 0.628 264 A CB -0.573 18.497 19.000 0.118 0.000 0.814 264 A HN 0.420 nan 8.150 nan 0.000 0.444 265 S N -0.138 115.666 115.700 0.173 0.000 2.356 265 S HA -0.163 4.306 4.470 -0.001 0.000 0.223 265 S C 1.947 176.642 174.600 0.159 0.000 1.032 265 S CA 1.698 60.010 58.200 0.185 0.000 1.005 265 S CB -0.259 63.099 63.200 0.264 0.000 0.867 265 S HN 0.635 nan 8.310 nan 0.000 0.449 266 K N 0.156 120.634 120.400 0.131 0.000 2.097 266 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 266 K C 1.844 178.520 176.600 0.126 0.000 1.049 266 K CA 1.277 57.624 56.287 0.101 0.000 0.933 266 K CB -0.262 32.277 32.500 0.065 0.000 0.717 266 K HN 0.327 nan 8.250 nan 0.000 0.442 267 F N 1.453 121.436 119.950 0.056 0.000 2.146 267 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 267 F C 2.201 178.034 175.800 0.053 0.000 1.096 267 F CA 1.523 59.563 58.000 0.067 0.000 1.275 267 F CB 0.251 39.325 39.000 0.123 0.000 1.008 267 F HN -0.061 nan 8.300 nan 0.000 0.480 268 E N -0.203 120.127 120.200 0.217 0.000 2.330 268 E HA 0.056 4.405 4.350 -0.001 0.000 0.200 268 E C 0.190 176.815 176.600 0.041 0.000 0.922 268 E CA 0.113 56.596 56.400 0.137 0.000 0.935 268 E CB 0.003 29.858 29.700 0.259 0.000 0.917 268 E HN 0.158 nan 8.360 nan 0.000 0.491 269 E N 0.710 120.945 120.200 0.059 0.000 2.331 269 E HA 0.096 4.446 4.350 -0.001 0.000 0.272 269 E C 1.223 177.790 176.600 -0.055 0.000 1.036 269 E CA -0.093 56.329 56.400 0.036 0.000 0.864 269 E CB 1.183 30.940 29.700 0.094 0.000 1.035 269 E HN 0.227 nan 8.360 nan 0.000 0.408 270 I N 1.304 121.797 120.570 -0.128 0.000 2.179 270 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 270 I C 0.372 176.201 176.117 -0.481 0.000 1.088 270 I CA 1.366 62.443 61.300 -0.372 0.000 1.357 270 I CB -0.055 37.627 38.000 -0.529 0.000 1.051 270 I HN 0.391 nan 8.210 nan 0.000 0.409 271 Y N 1.870 122.187 120.300 0.029 0.000 2.863 271 Y HA 0.359 4.908 4.550 -0.001 0.000 0.348 271 Y C -2.214 173.715 175.900 0.048 0.000 1.028 271 Y CA -3.295 54.825 58.100 0.032 0.000 1.213 271 Y CB -0.373 38.103 38.460 0.027 0.000 1.120 271 Y HN -0.002 nan 8.280 nan 0.000 0.598 272 P HA 0.128 nan 4.420 nan 0.000 0.271 272 P C -2.568 174.820 177.300 0.146 0.000 1.216 272 P CA -1.287 61.910 63.100 0.162 0.000 0.776 272 P CB 0.639 32.429 31.700 0.150 0.000 0.881 273 P HA 0.042 nan 4.420 nan 0.000 0.268 273 P C 0.267 177.607 177.300 0.066 0.000 1.205 273 P CA 0.077 63.129 63.100 -0.080 0.000 0.771 273 P CB 0.249 31.574 31.700 -0.624 0.000 0.858 274 E N 1.306 121.529 120.200 0.039 0.000 2.425 274 E HA -0.007 4.342 4.350 -0.001 0.000 0.258 274 E C 0.468 177.168 176.600 0.167 0.000 1.151 274 E CA -0.735 55.722 56.400 0.095 0.000 0.958 274 E CB 0.249 29.985 29.700 0.060 0.000 0.968 274 E HN 0.075 nan 8.360 nan 0.000 0.451 275 V N 1.954 121.977 119.914 0.181 0.000 2.332 275 V HA -0.334 3.785 4.120 -0.001 0.000 0.248 275 V C 2.447 178.669 176.094 0.212 0.000 1.055 275 V CA 2.450 64.887 62.300 0.228 0.000 1.038 275 V CB -1.236 30.658 31.823 0.119 0.000 0.651 275 V HN 0.869 nan 8.190 nan 0.000 0.450 276 A N -0.298 122.602 122.820 0.134 0.000 1.948 276 A HA -0.300 4.020 4.320 -0.001 0.000 0.220 276 A C 2.182 179.845 177.584 0.131 0.000 1.177 276 A CA 2.164 54.276 52.037 0.124 0.000 0.636 276 A CB -0.514 18.537 19.000 0.085 0.000 0.815 276 A HN 0.654 nan 8.150 nan 0.000 0.449 277 E N -1.564 118.660 120.200 0.040 0.000 2.204 277 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 277 E C 1.429 177.942 176.600 -0.144 0.000 0.989 277 E CA 0.906 57.259 56.400 -0.078 0.000 0.824 277 E CB -0.199 29.312 29.700 -0.316 0.000 0.756 277 E HN 0.741 nan 8.360 nan 0.000 0.477 278 F N -0.232 119.708 119.950 -0.016 0.000 2.367 278 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 278 F C 2.079 177.979 175.800 0.167 0.000 1.094 278 F CA 0.484 58.510 58.000 0.042 0.000 1.409 278 F CB -0.042 38.963 39.000 0.009 0.000 1.064 278 F HN -0.108 nan 8.300 nan 0.000 0.528 279 V N -1.147 118.961 119.914 0.322 0.000 2.453 279 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 279 V C 2.015 178.271 176.094 0.271 0.000 1.048 279 V CA 1.526 63.991 62.300 0.275 0.000 1.049 279 V CB -0.989 30.962 31.823 0.213 0.000 0.672 279 V HN 0.337 nan 8.190 nan 0.000 0.457 280 Y N 1.998 122.392 120.300 0.156 0.000 2.097 280 Y HA -0.264 4.285 4.550 -0.001 0.000 0.282 280 Y C 2.282 178.298 175.900 0.194 0.000 1.152 280 Y CA 2.368 60.557 58.100 0.149 0.000 1.136 280 Y CB -0.313 38.231 38.460 0.141 0.000 0.975 280 Y HN 0.363 nan 8.280 nan 0.000 0.498 281 I N -1.437 119.354 120.570 0.369 0.000 2.756 281 I HA -0.134 4.036 4.170 -0.001 0.000 0.262 281 I C 1.632 178.023 176.117 0.457 0.000 1.225 281 I CA 1.600 63.140 61.300 0.401 0.000 1.472 281 I CB -1.084 37.208 38.000 0.486 0.000 1.094 281 I HN 0.200 nan 8.210 nan 0.000 0.454 282 T N -2.410 112.355 114.554 0.352 0.000 3.317 282 T HA 0.064 4.413 4.350 -0.001 0.000 0.250 282 T C 0.664 175.342 174.700 -0.037 0.000 1.106 282 T CA 0.005 62.208 62.100 0.171 0.000 0.986 282 T CB -0.620 68.421 68.868 0.288 0.000 1.010 282 T HN 0.400 nan 8.240 nan 0.000 0.560 283 D N 2.274 122.639 120.400 -0.059 0.000 2.882 283 D HA -0.160 4.480 4.640 -0.001 0.000 0.229 283 D C -0.348 175.871 176.300 -0.134 0.000 1.167 283 D CA 1.256 55.166 54.000 -0.150 0.000 0.759 283 D CB -1.078 39.633 40.800 -0.147 0.000 1.088 283 D HN 0.593 nan 8.370 nan 0.000 0.425 284 D N -2.666 117.686 120.400 -0.080 0.000 2.945 284 D HA -0.191 4.448 4.640 -0.001 0.000 0.225 284 D C 1.150 177.383 176.300 -0.112 0.000 1.158 284 D CA 1.431 55.402 54.000 -0.048 0.000 0.805 284 D CB -1.843 38.939 40.800 -0.030 0.000 1.098 284 D HN 0.391 nan 8.370 nan 0.000 0.426 285 T N -1.536 112.878 114.554 -0.234 0.000 2.777 285 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 285 T C 0.875 175.298 174.700 -0.462 0.000 1.040 285 T CA 1.195 63.033 62.100 -0.436 0.000 1.141 285 T CB -0.018 68.414 68.868 -0.726 0.000 0.868 285 T HN 0.293 nan 8.240 nan 0.000 0.444 286 Y N 1.397 121.696 120.300 -0.001 0.000 2.534 286 Y HA 0.509 5.058 4.550 -0.001 0.000 0.329 286 Y C 0.892 176.810 175.900 0.029 0.000 1.154 286 Y CA -1.865 56.243 58.100 0.013 0.000 1.192 286 Y CB 0.539 39.009 38.460 0.017 0.000 1.275 286 Y HN -0.067 nan 8.280 nan 0.000 0.491 287 T N -2.483 112.193 114.554 0.204 0.000 2.918 287 T HA 0.262 4.611 4.350 -0.001 0.000 0.283 287 T C 1.062 175.837 174.700 0.124 0.000 1.001 287 T CA -0.967 61.211 62.100 0.129 0.000 1.041 287 T CB 1.558 70.481 68.868 0.092 0.000 1.028 287 T HN 0.750 nan 8.240 nan 0.000 0.511 288 K N 0.670 121.133 120.400 0.104 0.000 2.044 288 K HA -0.222 4.097 4.320 -0.001 0.000 0.210 288 K C 2.228 178.867 176.600 0.066 0.000 1.049 288 K CA 1.782 58.124 56.287 0.092 0.000 0.927 288 K CB -0.220 32.330 32.500 0.083 0.000 0.713 288 K HN 0.701 nan 8.250 nan 0.000 0.443 289 K N 0.618 121.053 120.400 0.058 0.000 2.063 289 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 289 K C 2.187 178.805 176.600 0.031 0.000 1.048 289 K CA 1.794 58.107 56.287 0.042 0.000 0.928 289 K CB 0.028 32.553 32.500 0.041 0.000 0.713 289 K HN 0.238 nan 8.250 nan 0.000 0.442 290 Q N -0.256 119.567 119.800 0.038 0.000 2.096 290 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 290 Q C 2.049 178.025 176.000 -0.039 0.000 0.982 290 Q CA 1.734 57.541 55.803 0.007 0.000 0.850 290 Q CB 0.045 28.804 28.738 0.035 0.000 0.901 290 Q HN 0.157 nan 8.270 nan 0.000 0.422 291 V N 0.613 120.519 119.914 -0.014 0.000 2.343 291 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 291 V C 2.097 178.158 176.094 -0.055 0.000 1.051 291 V CA 1.209 63.482 62.300 -0.045 0.000 1.036 291 V CB -0.457 31.378 31.823 0.020 0.000 0.654 291 V HN 0.316 nan 8.190 nan 0.000 0.451 292 L N -0.188 121.024 121.223 -0.018 0.000 2.046 292 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 292 L C 2.586 179.454 176.870 -0.003 0.000 1.077 292 L CA 1.792 56.623 54.840 -0.015 0.000 0.747 292 L CB -1.328 40.736 42.059 0.009 0.000 0.896 292 L HN 0.294 nan 8.230 nan 0.000 0.432 293 R N -1.449 119.054 120.500 0.004 0.000 2.075 293 R HA -0.177 4.163 4.340 -0.001 0.000 0.232 293 R C 2.144 178.440 176.300 -0.007 0.000 1.126 293 R CA 1.387 57.499 56.100 0.019 0.000 0.963 293 R CB -0.424 29.882 30.300 0.010 0.000 0.858 293 R HN 0.217 nan 8.270 nan 0.000 0.435 294 M N 1.472 121.034 119.600 -0.063 0.000 2.159 294 M HA -0.172 4.307 4.480 -0.001 0.000 0.263 294 M C 1.956 178.174 176.300 -0.137 0.000 1.063 294 M CA 1.659 56.886 55.300 -0.122 0.000 1.110 294 M CB -0.239 32.239 32.600 -0.204 0.000 1.374 294 M HN 0.092 nan 8.290 nan 0.000 0.411 295 E N -1.199 118.931 120.200 -0.117 0.000 2.038 295 E HA -0.316 4.033 4.350 -0.001 0.000 0.195 295 E C 2.097 178.647 176.600 -0.084 0.000 1.000 295 E CA 1.954 58.272 56.400 -0.136 0.000 0.803 295 E CB -0.485 29.138 29.700 -0.129 0.000 0.750 295 E HN 0.799 nan 8.360 nan 0.000 0.448 296 H N -0.711 118.285 119.070 -0.124 0.000 2.387 296 H HA -0.142 4.413 4.556 -0.001 0.000 0.299 296 H C 2.290 177.556 175.328 -0.103 0.000 1.090 296 H CA 0.979 56.962 56.048 -0.108 0.000 1.332 296 H CB 0.142 29.878 29.762 -0.043 0.000 1.386 296 H HN 0.201 nan 8.280 nan 0.000 0.516 297 L N 0.375 121.626 121.223 0.047 0.000 2.046 297 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 297 L C 2.271 179.206 176.870 0.108 0.000 1.077 297 L CA 1.199 56.066 54.840 0.046 0.000 0.747 297 L CB -0.635 41.471 42.059 0.077 0.000 0.896 297 L HN 0.150 nan 8.230 nan 0.000 0.432 298 V N -0.479 119.430 119.914 -0.008 0.000 2.343 298 V HA -0.306 3.814 4.120 -0.001 0.000 0.247 298 V C 2.589 178.617 176.094 -0.111 0.000 1.051 298 V CA 1.901 64.177 62.300 -0.038 0.000 1.036 298 V CB -0.581 31.071 31.823 -0.286 0.000 0.654 298 V HN 0.425 nan 8.190 nan 0.000 0.451 299 L N -0.587 120.487 121.223 -0.249 0.000 2.042 299 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 299 L C 2.665 179.316 176.870 -0.365 0.000 1.076 299 L CA 1.759 56.281 54.840 -0.531 0.000 0.749 299 L CB -0.566 40.974 42.059 -0.866 0.000 0.893 299 L HN 0.293 nan 8.230 nan 0.000 0.432 300 K N -0.473 119.849 120.400 -0.130 0.000 2.002 300 K HA -0.138 4.182 4.320 -0.001 0.000 0.209 300 K C 2.035 178.617 176.600 -0.030 0.000 1.048 300 K CA 1.347 57.616 56.287 -0.031 0.000 0.930 300 K CB -0.326 32.157 32.500 -0.028 0.000 0.714 300 K HN 0.098 nan 8.250 nan 0.000 0.438 301 V N 2.102 122.004 119.914 -0.020 0.000 2.332 301 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 301 V C 2.075 178.141 176.094 -0.046 0.000 1.055 301 V CA 1.598 63.865 62.300 -0.054 0.000 1.038 301 V CB -0.414 31.347 31.823 -0.102 0.000 0.651 301 V HN 0.302 nan 8.190 nan 0.000 0.450 302 L N 0.215 121.412 121.223 -0.042 0.000 2.599 302 L HA 0.277 4.617 4.340 -0.001 0.000 0.230 302 L C 1.452 178.294 176.870 -0.047 0.000 1.141 302 L CA 0.456 55.258 54.840 -0.065 0.000 0.877 302 L CB -0.787 41.189 42.059 -0.138 0.000 1.009 302 L HN 0.416 nan 8.230 nan 0.000 0.447 303 A N -0.117 122.692 122.820 -0.017 0.000 2.596 303 A HA -0.295 4.024 4.320 -0.001 0.000 0.300 303 A C 0.731 178.435 177.584 0.200 0.000 1.495 303 A CA 0.851 52.941 52.037 0.089 0.000 0.769 303 A CB -2.370 16.674 19.000 0.073 0.000 1.047 303 A HN 0.561 nan 8.150 nan 0.000 0.436 304 F N -2.328 117.600 119.950 -0.036 0.000 3.021 304 F HA -0.232 4.294 4.527 -0.001 0.000 0.294 304 F C 0.440 176.205 175.800 -0.058 0.000 0.761 304 F CA 1.577 59.548 58.000 -0.049 0.000 1.102 304 F CB -1.202 37.790 39.000 -0.013 0.000 1.380 304 F HN 0.568 nan 8.300 nan 0.000 0.387 305 D N 1.901 122.335 120.400 0.055 0.000 2.508 305 D HA 0.255 4.894 4.640 -0.001 0.000 0.224 305 D C 1.265 177.523 176.300 -0.070 0.000 1.171 305 D CA 0.059 54.075 54.000 0.027 0.000 1.006 305 D CB 0.239 41.056 40.800 0.029 0.000 1.073 305 D HN 0.336 nan 8.370 nan 0.000 0.513 306 L N 0.334 121.483 121.223 -0.123 0.000 2.590 306 L HA 0.181 4.521 4.340 -0.001 0.000 0.227 306 L C 1.383 178.014 176.870 -0.398 0.000 1.099 306 L CA 0.040 54.682 54.840 -0.330 0.000 0.872 306 L CB 0.305 42.045 42.059 -0.532 0.000 1.088 306 L HN 0.156 nan 8.230 nan 0.000 0.479 307 A N 1.371 124.060 122.820 -0.218 0.000 3.074 307 A HA 0.534 4.853 4.320 -0.001 0.000 0.251 307 A C 0.783 178.354 177.584 -0.022 0.000 1.695 307 A CA -0.161 51.815 52.037 -0.102 0.000 1.343 307 A CB -0.700 18.430 19.000 0.216 0.000 1.078 307 A HN 0.210 nan 8.150 nan 0.000 0.644 308 A N 1.747 124.537 122.820 -0.050 0.000 2.363 308 A HA 0.616 4.935 4.320 -0.001 0.000 0.270 308 A C -2.498 175.078 177.584 -0.014 0.000 1.121 308 A CA -1.408 50.624 52.037 -0.007 0.000 0.800 308 A CB -0.063 18.954 19.000 0.027 0.000 1.052 308 A HN 0.416 nan 8.150 nan 0.000 0.493 309 P HA 0.274 nan 4.420 nan 0.000 0.271 309 P C 0.000 177.336 177.300 0.060 0.000 1.216 309 P CA 0.214 63.307 63.100 -0.011 0.000 0.776 309 P CB 0.902 32.623 31.700 0.036 0.000 0.881 310 T N -1.147 113.424 114.554 0.028 0.000 2.916 310 T HA 0.451 4.801 4.350 -0.001 0.000 0.292 310 T C 1.211 175.985 174.700 0.124 0.000 1.064 310 T CA -0.805 61.337 62.100 0.070 0.000 1.011 310 T CB 0.700 69.561 68.868 -0.012 0.000 1.152 310 T HN 0.089 nan 8.240 nan 0.000 0.510 311 I N 0.999 121.645 120.570 0.127 0.000 2.185 311 I HA -0.242 3.928 4.170 -0.001 0.000 0.246 311 I C 2.476 178.537 176.117 -0.093 0.000 1.088 311 I CA 1.564 62.915 61.300 0.084 0.000 1.347 311 I CB -0.437 37.641 38.000 0.130 0.000 1.041 311 I HN 0.653 nan 8.210 nan 0.000 0.415 312 N N 0.308 118.798 118.700 -0.351 0.000 2.120 312 N HA -0.204 4.535 4.740 -0.001 0.000 0.188 312 N C 1.806 177.144 175.510 -0.287 0.000 1.024 312 N CA 1.190 54.016 53.050 -0.373 0.000 0.852 312 N CB -0.102 38.081 38.487 -0.506 0.000 1.003 312 N HN 0.380 nan 8.380 nan 0.000 0.424 313 Q N -1.391 118.252 119.800 -0.261 0.000 2.224 313 Q HA -0.071 4.269 4.340 -0.001 0.000 0.203 313 Q C 1.209 176.926 176.000 -0.471 0.000 0.970 313 Q CA 0.959 56.564 55.803 -0.330 0.000 0.865 313 Q CB -0.046 28.478 28.738 -0.357 0.000 0.922 313 Q HN 0.406 nan 8.270 nan 0.000 0.445 314 F N 0.022 119.758 119.950 -0.358 0.000 2.179 314 F HA -0.079 4.447 4.527 -0.001 0.000 0.292 314 F C 1.989 177.135 175.800 -1.090 0.000 1.089 314 F CA 0.644 58.273 58.000 -0.617 0.000 1.295 314 F CB -0.326 38.377 39.000 -0.496 0.000 1.041 314 F HN -0.022 nan 8.300 nan 0.000 0.487 315 L N -0.621 120.210 121.223 -0.654 0.000 2.021 315 L HA -0.316 4.024 4.340 -0.001 0.000 0.215 315 L C 2.540 178.652 176.870 -1.263 0.000 1.074 315 L CA 2.007 56.331 54.840 -0.860 0.000 0.760 315 L CB -0.963 40.734 42.059 -0.604 0.000 0.889 315 L HN 0.202 nan 8.230 nan 0.000 0.433 316 T N -1.428 112.632 114.554 -0.824 0.000 2.915 316 T HA -0.197 4.152 4.350 -0.001 0.000 0.269 316 T C 1.836 176.342 174.700 -0.323 0.000 1.071 316 T CA 1.278 63.053 62.100 -0.541 0.000 1.132 316 T CB 0.047 68.781 68.868 -0.224 0.000 0.878 316 T HN 0.374 nan 8.240 nan 0.000 0.479 317 Q N -0.942 118.654 119.800 -0.341 0.000 2.123 317 Q HA -0.050 4.290 4.340 -0.001 0.000 0.199 317 Q C 1.943 177.912 176.000 -0.051 0.000 0.966 317 Q CA 1.168 56.880 55.803 -0.152 0.000 0.845 317 Q CB -0.069 28.600 28.738 -0.114 0.000 0.907 317 Q HN 0.580 nan 8.270 nan 0.000 0.439 318 Y N -0.883 119.218 120.300 -0.332 0.000 2.293 318 Y HA -0.159 4.391 4.550 -0.001 0.000 0.291 318 Y C 1.880 177.532 175.900 -0.413 0.000 1.137 318 Y CA 0.283 58.070 58.100 -0.522 0.000 1.202 318 Y CB -0.574 37.429 38.460 -0.760 0.000 0.990 318 Y HN 0.117 nan 8.280 nan 0.000 0.537 319 F N -0.358 119.486 119.950 -0.175 0.000 2.250 319 F HA -0.160 4.367 4.527 -0.001 0.000 0.301 319 F C 2.058 177.898 175.800 0.066 0.000 1.077 319 F CA 0.424 58.411 58.000 -0.021 0.000 1.348 319 F CB -1.400 37.628 39.000 0.046 0.000 1.040 319 F HN 0.062 nan 8.300 nan 0.000 0.509 320 L N -0.996 120.374 121.223 0.246 0.000 2.549 320 L HA -0.164 4.175 4.340 -0.001 0.000 0.229 320 L C 1.695 178.624 176.870 0.098 0.000 1.158 320 L CA 0.891 55.820 54.840 0.148 0.000 0.842 320 L CB -0.605 41.498 42.059 0.073 0.000 0.952 320 L HN 0.290 nan 8.230 nan 0.000 0.452 321 H N -1.092 118.001 119.070 0.039 0.000 2.549 321 H HA 0.178 4.734 4.556 -0.001 0.000 0.279 321 H C 0.338 175.732 175.328 0.110 0.000 1.018 321 H CA -0.269 55.795 56.048 0.025 0.000 1.175 321 H CB 0.597 30.327 29.762 -0.053 0.000 1.485 321 H HN 0.417 nan 8.280 nan 0.000 0.543 322 Q N 1.431 121.393 119.800 0.270 0.000 2.332 322 Q HA 0.076 4.416 4.340 -0.001 0.000 0.263 322 Q C -0.241 175.822 176.000 0.106 0.000 0.979 322 Q CA 0.238 56.177 55.803 0.226 0.000 0.885 322 Q CB 0.996 29.869 28.738 0.226 0.000 1.218 322 Q HN 0.124 nan 8.270 nan 0.000 0.405 323 Q N 3.087 122.931 119.800 0.074 0.000 2.771 323 Q HA 0.305 4.645 4.340 -0.001 0.000 0.247 323 Q C -2.339 173.673 176.000 0.021 0.000 0.986 323 Q CA -1.288 54.535 55.803 0.034 0.000 0.713 323 Q CB 0.815 29.565 28.738 0.021 0.000 1.241 323 Q HN 0.451 nan 8.270 nan 0.000 0.488 324 P HA 0.659 nan 4.420 nan 0.000 0.321 324 P C -0.978 176.339 177.300 0.027 0.000 1.304 324 P CA -0.834 62.277 63.100 0.018 0.000 0.759 324 P CB 0.426 32.130 31.700 0.006 0.000 1.385 325 A N 0.722 123.556 122.820 0.023 0.000 2.462 325 A HA 0.293 4.613 4.320 -0.001 0.000 0.243 325 A C 0.269 177.841 177.584 -0.020 0.000 1.076 325 A CA -0.143 51.904 52.037 0.016 0.000 0.773 325 A CB -0.657 18.351 19.000 0.013 0.000 1.010 325 A HN 0.585 nan 8.150 nan 0.000 0.493 326 N N 1.638 120.310 118.700 -0.046 0.000 2.448 326 N HA 0.177 4.916 4.740 -0.001 0.000 0.279 326 N C 0.366 175.783 175.510 -0.155 0.000 1.025 326 N CA -0.523 52.476 53.050 -0.085 0.000 0.898 326 N CB 1.482 39.928 38.487 -0.068 0.000 1.303 326 N HN 0.483 nan 8.380 nan 0.000 0.495 327 C N 2.935 122.111 119.300 -0.207 0.000 2.435 327 C HA -0.002 4.458 4.460 -0.001 0.000 0.279 327 C C 2.198 176.932 174.990 -0.427 0.000 1.321 327 C CA 0.584 59.395 59.018 -0.345 0.000 1.752 327 C CB -0.381 27.070 27.740 -0.482 0.000 1.959 327 C HN 0.702 nan 8.230 nan 0.000 0.500 328 K N 0.769 120.971 120.400 -0.331 0.000 2.057 328 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 328 K C 1.852 178.402 176.600 -0.083 0.000 1.049 328 K CA 1.078 57.258 56.287 -0.179 0.000 0.931 328 K CB -0.650 31.787 32.500 -0.104 0.000 0.714 328 K HN 0.317 nan 8.250 nan 0.000 0.440 329 V N 1.315 121.171 119.914 -0.097 0.000 2.237 329 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 329 V C 1.993 178.055 176.094 -0.053 0.000 1.046 329 V CA 1.851 64.116 62.300 -0.057 0.000 1.007 329 V CB -0.424 31.360 31.823 -0.065 0.000 0.638 329 V HN 0.361 nan 8.190 nan 0.000 0.445 330 E N 0.201 120.253 120.200 -0.246 0.000 2.049 330 E HA -0.236 4.114 4.350 -0.001 0.000 0.198 330 E C 2.429 179.021 176.600 -0.014 0.000 1.007 330 E CA 1.862 57.932 56.400 -0.550 0.000 0.809 330 E CB -0.304 28.919 29.700 -0.795 0.000 0.749 330 E HN 0.496 nan 8.360 nan 0.000 0.450 331 S N 0.811 116.570 115.700 0.098 0.000 2.359 331 S HA -0.166 4.304 4.470 -0.001 0.000 0.224 331 S C 1.897 176.674 174.600 0.295 0.000 1.035 331 S CA 0.867 59.268 58.200 0.334 0.000 1.018 331 S CB -0.252 63.199 63.200 0.419 0.000 0.876 331 S HN 0.140 nan 8.310 nan 0.000 0.448 332 L N 1.814 123.138 121.223 0.169 0.000 2.083 332 L HA 0.023 4.362 4.340 -0.001 0.000 0.209 332 L C 2.321 179.278 176.870 0.146 0.000 1.083 332 L CA 1.800 56.721 54.840 0.134 0.000 0.752 332 L CB -1.139 40.969 42.059 0.082 0.000 0.899 332 L HN 0.243 nan 8.230 nan 0.000 0.433 333 A N -0.750 122.200 122.820 0.218 0.000 1.877 333 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 333 A C 2.241 179.979 177.584 0.257 0.000 1.186 333 A CA 2.108 54.336 52.037 0.318 0.000 0.620 333 A CB -0.525 18.877 19.000 0.668 0.000 0.822 333 A HN 0.467 nan 8.150 nan 0.000 0.443 334 M N -1.665 118.132 119.600 0.329 0.000 2.082 334 M HA -0.158 4.321 4.480 -0.001 0.000 0.258 334 M C 2.229 178.536 176.300 0.010 0.000 1.069 334 M CA 1.779 57.240 55.300 0.269 0.000 1.102 334 M CB -1.206 31.657 32.600 0.439 0.000 1.336 334 M HN 0.592 nan 8.290 nan 0.000 0.404 335 F N 1.437 121.117 119.950 -0.450 0.000 2.095 335 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 335 F C 2.017 177.495 175.800 -0.536 0.000 1.104 335 F CA 1.588 58.977 58.000 -1.018 0.000 1.232 335 F CB -0.558 37.792 39.000 -1.084 0.000 0.987 335 F HN -0.004 nan 8.300 nan 0.000 0.475 336 L N 0.161 121.025 121.223 -0.597 0.000 1.994 336 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 336 L C 2.919 179.505 176.870 -0.474 0.000 1.071 336 L CA 1.422 55.872 54.840 -0.650 0.000 0.745 336 L CB -1.752 40.065 42.059 -0.403 0.000 0.892 336 L HN 0.324 nan 8.230 nan 0.000 0.431 337 G N -0.507 108.142 108.800 -0.252 0.000 2.469 337 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.220 337 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.220 337 G C 1.485 176.284 174.900 -0.169 0.000 1.136 337 G CA 1.076 46.086 45.100 -0.150 0.000 0.759 337 G HN 0.435 nan 8.290 nan 0.000 0.562 338 E N -0.170 119.917 120.200 -0.189 0.000 2.077 338 E HA -0.025 4.324 4.350 -0.001 0.000 0.193 338 E C 2.551 178.944 176.600 -0.345 0.000 0.989 338 E CA 0.457 56.721 56.400 -0.227 0.000 0.800 338 E CB -0.207 29.412 29.700 -0.135 0.000 0.746 338 E HN 0.450 nan 8.360 nan 0.000 0.452 339 L N 0.795 121.718 121.223 -0.500 0.000 2.127 339 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 339 L C 2.659 179.281 176.870 -0.413 0.000 1.089 339 L CA 1.358 55.903 54.840 -0.491 0.000 0.757 339 L CB -0.524 41.153 42.059 -0.637 0.000 0.899 339 L HN 0.270 nan 8.230 nan 0.000 0.434 340 S N -0.014 115.367 115.700 -0.532 0.000 2.402 340 S HA -0.139 4.330 4.470 -0.001 0.000 0.229 340 S C 1.889 176.340 174.600 -0.248 0.000 1.021 340 S CA 0.742 58.507 58.200 -0.726 0.000 0.974 340 S CB -0.613 61.978 63.200 -1.014 0.000 0.800 340 S HN 0.416 nan 8.310 nan 0.000 0.484 341 L N 0.699 121.793 121.223 -0.214 0.000 2.191 341 L HA -0.046 4.293 4.340 -0.001 0.000 0.212 341 L C 2.419 179.264 176.870 -0.041 0.000 1.103 341 L CA 0.719 55.485 54.840 -0.123 0.000 0.769 341 L CB -0.663 41.266 42.059 -0.217 0.000 0.908 341 L HN 0.326 nan 8.230 nan 0.000 0.438 342 I N -0.604 119.931 120.570 -0.057 0.000 2.286 342 I HA -0.120 4.049 4.170 -0.001 0.000 0.245 342 I C 0.389 176.561 176.117 0.091 0.000 1.104 342 I CA 1.151 62.450 61.300 -0.002 0.000 1.397 342 I CB -0.588 37.351 38.000 -0.102 0.000 1.072 342 I HN 0.193 nan 8.210 nan 0.000 0.417 343 D N 1.696 122.186 120.400 0.151 0.000 2.485 343 D HA 0.345 4.985 4.640 -0.001 0.000 0.221 343 D C 1.219 177.635 176.300 0.193 0.000 1.112 343 D CA -0.000 54.127 54.000 0.212 0.000 0.911 343 D CB 1.673 42.645 40.800 0.288 0.000 1.019 343 D HN 0.037 nan 8.370 nan 0.000 0.516 344 A N 2.203 125.077 122.820 0.090 0.000 1.978 344 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 344 A C 1.105 178.666 177.584 -0.039 0.000 1.170 344 A CA 1.079 53.130 52.037 0.023 0.000 0.636 344 A CB 0.052 19.013 19.000 -0.066 0.000 0.810 344 A HN 0.357 nan 8.150 nan 0.000 0.448 345 D N -0.930 119.438 120.400 -0.054 0.000 2.359 345 D HA 0.327 4.966 4.640 -0.001 0.000 0.230 345 D C -2.019 174.193 176.300 -0.147 0.000 1.118 345 D CA -1.820 52.114 54.000 -0.110 0.000 0.844 345 D CB 1.585 42.330 40.800 -0.093 0.000 1.059 345 D HN 0.119 nan 8.370 nan 0.000 0.493 346 P HA 0.034 nan 4.420 nan 0.000 0.264 346 P C 0.765 177.889 177.300 -0.293 0.000 1.259 346 P CA 0.073 62.967 63.100 -0.345 0.000 0.841 346 P CB 0.172 31.657 31.700 -0.358 0.000 1.232 347 Y N -0.283 120.064 120.300 0.079 0.000 2.574 347 Y HA -0.057 4.492 4.550 -0.001 0.000 0.294 347 Y C 2.121 178.064 175.900 0.071 0.000 1.142 347 Y CA 0.388 58.584 58.100 0.159 0.000 1.314 347 Y CB -1.113 37.413 38.460 0.110 0.000 0.991 347 Y HN -0.121 nan 8.280 nan 0.000 0.555 348 L N 0.942 122.211 121.223 0.076 0.000 2.191 348 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 348 L C 2.203 179.050 176.870 -0.038 0.000 1.103 348 L CA 1.678 56.535 54.840 0.029 0.000 0.769 348 L CB -0.607 41.431 42.059 -0.034 0.000 0.908 348 L HN 0.288 nan 8.230 nan 0.000 0.438 349 K N -2.430 117.861 120.400 -0.182 0.000 2.404 349 K HA -0.020 4.300 4.320 -0.001 0.000 0.194 349 K C -0.570 175.790 176.600 -0.400 0.000 1.023 349 K CA -0.036 56.065 56.287 -0.310 0.000 1.094 349 K CB -0.028 32.223 32.500 -0.416 0.000 0.841 349 K HN 0.092 nan 8.250 nan 0.000 0.523 350 Y N 1.397 121.695 120.300 -0.002 0.000 2.387 350 Y HA 0.366 4.915 4.550 -0.001 0.000 0.336 350 Y C 0.294 176.187 175.900 -0.011 0.000 1.067 350 Y CA -1.286 56.804 58.100 -0.016 0.000 1.114 350 Y CB 1.221 39.687 38.460 0.009 0.000 1.208 350 Y HN -0.191 nan 8.280 nan 0.000 0.458 351 L N 4.765 126.054 121.223 0.109 0.000 2.417 351 L HA 0.176 4.515 4.340 -0.001 0.000 0.268 351 L C -1.434 175.435 176.870 -0.001 0.000 1.158 351 L CA -1.608 53.254 54.840 0.036 0.000 0.819 351 L CB 0.709 42.765 42.059 -0.005 0.000 1.112 351 L HN 0.455 nan 8.230 nan 0.000 0.458 352 P HA -0.241 nan 4.420 nan 0.000 0.216 352 P C 1.623 178.829 177.300 -0.157 0.000 1.154 352 P CA 1.741 64.854 63.100 0.021 0.000 0.865 352 P CB 0.110 31.911 31.700 0.168 0.000 0.789 353 S N -1.573 113.795 115.700 -0.554 0.000 2.382 353 S HA -0.119 4.350 4.470 -0.001 0.000 0.228 353 S C 1.968 176.452 174.600 -0.193 0.000 1.027 353 S CA 1.523 59.203 58.200 -0.866 0.000 0.991 353 S CB -1.643 60.844 63.200 -1.189 0.000 0.823 353 S HN -0.022 nan 8.310 nan 0.000 0.469 354 V N 2.050 121.821 119.914 -0.238 0.000 2.323 354 V HA -0.031 4.088 4.120 -0.001 0.000 0.244 354 V C 2.483 178.422 176.094 -0.259 0.000 1.041 354 V CA 1.577 63.651 62.300 -0.378 0.000 1.025 354 V CB -0.728 30.867 31.823 -0.381 0.000 0.656 354 V HN 0.465 nan 8.190 nan 0.000 0.451 355 I N 0.721 121.203 120.570 -0.148 0.000 2.163 355 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 355 I C 2.719 178.795 176.117 -0.068 0.000 1.085 355 I CA 1.627 62.850 61.300 -0.128 0.000 1.347 355 I CB -0.637 37.325 38.000 -0.063 0.000 1.044 355 I HN 0.298 nan 8.210 nan 0.000 0.408 356 A N 0.793 123.623 122.820 0.016 0.000 1.908 356 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 356 A C 2.551 180.332 177.584 0.327 0.000 1.181 356 A CA 2.122 54.252 52.037 0.155 0.000 0.627 356 A CB -0.914 18.158 19.000 0.119 0.000 0.818 356 A HN 0.459 nan 8.150 nan 0.000 0.445 357 A N -0.224 122.729 122.820 0.222 0.000 1.877 357 A HA 0.141 4.461 4.320 -0.001 0.000 0.216 357 A C 2.550 179.979 177.584 -0.258 0.000 1.186 357 A CA 2.312 54.237 52.037 -0.186 0.000 0.620 357 A CB -1.135 17.488 19.000 -0.627 0.000 0.822 357 A HN 1.107 nan 8.150 nan 0.000 0.443 358 A N -0.116 122.553 122.820 -0.252 0.000 1.877 358 A HA 0.133 4.452 4.320 -0.001 0.000 0.216 358 A C 2.553 180.135 177.584 -0.004 0.000 1.186 358 A CA 2.338 54.259 52.037 -0.194 0.000 0.620 358 A CB -1.204 17.646 19.000 -0.251 0.000 0.822 358 A HN 1.160 nan 8.150 nan 0.000 0.443 359 A N -1.199 121.637 122.820 0.027 0.000 1.917 359 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 359 A C 2.070 179.800 177.584 0.243 0.000 1.182 359 A CA 1.900 53.987 52.037 0.083 0.000 0.633 359 A CB -0.770 18.268 19.000 0.063 0.000 0.819 359 A HN 0.691 nan 8.150 nan 0.000 0.448 360 F N 0.017 120.102 119.950 0.224 0.000 2.113 360 F HA -0.134 4.393 4.527 -0.001 0.000 0.297 360 F C 2.179 178.174 175.800 0.325 0.000 1.103 360 F CA 2.080 60.299 58.000 0.365 0.000 1.248 360 F CB -0.866 38.473 39.000 0.564 0.000 0.999 360 F HN 0.522 nan 8.300 nan 0.000 0.475 361 H N -0.379 118.785 119.070 0.156 0.000 2.290 361 H HA -0.210 4.346 4.556 -0.001 0.000 0.298 361 H C 2.170 177.504 175.328 0.011 0.000 1.087 361 H CA 2.518 58.590 56.048 0.040 0.000 1.291 361 H CB -0.631 29.134 29.762 0.004 0.000 1.369 361 H HN 0.282 nan 8.280 nan 0.000 0.492 362 L N 0.444 121.742 121.223 0.125 0.000 2.042 362 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 362 L C 2.488 179.409 176.870 0.085 0.000 1.076 362 L CA 2.035 56.947 54.840 0.120 0.000 0.749 362 L CB -1.300 40.837 42.059 0.130 0.000 0.893 362 L HN 0.476 nan 8.230 nan 0.000 0.432 363 A N -1.028 121.814 122.820 0.037 0.000 1.873 363 A HA -0.184 4.135 4.320 -0.001 0.000 0.215 363 A C 2.286 179.843 177.584 -0.044 0.000 1.186 363 A CA 1.818 53.870 52.037 0.026 0.000 0.616 363 A CB -0.927 18.117 19.000 0.074 0.000 0.823 363 A HN 0.440 nan 8.150 nan 0.000 0.442 364 L N -1.910 119.206 121.223 -0.179 0.000 2.017 364 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 364 L C 2.421 179.210 176.870 -0.134 0.000 1.073 364 L CA 2.159 56.855 54.840 -0.239 0.000 0.745 364 L CB -0.560 41.227 42.059 -0.454 0.000 0.894 364 L HN 0.550 nan 8.230 nan 0.000 0.432 365 Y N -0.171 119.960 120.300 -0.282 0.000 2.224 365 Y HA -0.277 4.273 4.550 -0.001 0.000 0.289 365 Y C 2.410 178.253 175.900 -0.095 0.000 1.146 365 Y CA 2.218 60.183 58.100 -0.225 0.000 1.182 365 Y CB -0.613 37.652 38.460 -0.325 0.000 0.983 365 Y HN 0.204 nan 8.280 nan 0.000 0.524 366 T N -0.459 114.082 114.554 -0.022 0.000 2.674 366 T HA -0.167 4.183 4.350 -0.001 0.000 0.265 366 T C 1.973 176.622 174.700 -0.085 0.000 1.039 366 T CA 1.921 64.006 62.100 -0.025 0.000 1.150 366 T CB -0.794 68.169 68.868 0.158 0.000 0.864 366 T HN 0.169 nan 8.240 nan 0.000 0.427 367 V N 1.857 121.735 119.914 -0.060 0.000 2.249 367 V HA -0.126 3.993 4.120 -0.001 0.000 0.239 367 V C 3.070 179.109 176.094 -0.093 0.000 1.038 367 V CA 2.108 64.371 62.300 -0.062 0.000 1.005 367 V CB -1.370 30.425 31.823 -0.047 0.000 0.646 367 V HN 0.694 nan 8.190 nan 0.000 0.455 368 T N -1.858 112.636 114.554 -0.099 0.000 2.732 368 T HA 0.181 4.530 4.350 -0.001 0.000 0.261 368 T C 1.582 176.208 174.700 -0.124 0.000 1.040 368 T CA 1.761 63.805 62.100 -0.093 0.000 1.145 368 T CB 0.093 68.916 68.868 -0.075 0.000 0.866 368 T HN 1.253 nan 8.240 nan 0.000 0.427 369 G N 0.371 109.068 108.800 -0.173 0.000 2.205 369 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.180 369 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.180 369 G C -0.111 174.736 174.900 -0.089 0.000 1.004 369 G CA 0.023 44.973 45.100 -0.250 0.000 0.670 369 G HN 0.720 nan 8.290 nan 0.000 0.496 370 Q N -0.175 119.608 119.800 -0.030 0.000 2.576 370 Q HA 0.775 5.115 4.340 -0.001 0.000 0.249 370 Q C -0.258 175.760 176.000 0.031 0.000 1.041 370 Q CA -0.594 55.230 55.803 0.036 0.000 0.928 370 Q CB 1.556 30.299 28.738 0.010 0.000 1.302 370 Q HN 0.195 nan 8.270 nan 0.000 0.504 371 S N -0.291 115.446 115.700 0.062 0.000 2.681 371 S HA 0.246 4.716 4.470 -0.001 0.000 0.299 371 S C -1.154 173.566 174.600 0.199 0.000 1.113 371 S CA -0.777 57.500 58.200 0.129 0.000 1.013 371 S CB 0.623 63.967 63.200 0.241 0.000 1.076 371 S HN 0.569 nan 8.310 nan 0.000 0.534 372 W N 4.189 125.628 121.300 0.232 0.000 2.589 372 W HA -0.015 4.644 4.660 -0.001 0.000 0.350 372 W C -2.728 173.876 176.519 0.143 0.000 1.201 372 W CA -0.779 56.695 57.345 0.215 0.000 1.225 372 W CB -0.272 29.330 29.460 0.237 0.000 1.226 372 W HN 0.343 nan 8.180 nan 0.000 0.578 373 P HA -0.076 nan 4.420 nan 0.000 0.271 373 P C 0.538 177.652 177.300 -0.311 0.000 1.218 373 P CA 0.307 63.289 63.100 -0.196 0.000 0.780 373 P CB 0.761 32.398 31.700 -0.105 0.000 0.901 374 E N 1.923 122.048 120.200 -0.126 0.000 2.110 374 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 374 E C 1.662 178.200 176.600 -0.103 0.000 0.988 374 E CA 2.092 58.440 56.400 -0.087 0.000 0.804 374 E CB -0.696 28.991 29.700 -0.021 0.000 0.745 374 E HN 0.437 nan 8.360 nan 0.000 0.458 375 S N 0.087 115.745 115.700 -0.071 0.000 2.370 375 S HA -0.172 4.297 4.470 -0.001 0.000 0.226 375 S C 1.971 176.522 174.600 -0.082 0.000 1.033 375 S CA 1.300 59.507 58.200 0.012 0.000 1.011 375 S CB -0.599 62.691 63.200 0.150 0.000 0.852 375 S HN 0.358 nan 8.310 nan 0.000 0.457 376 L N 1.132 122.128 121.223 -0.379 0.000 2.610 376 L HA 0.129 4.469 4.340 -0.001 0.000 0.232 376 L C 1.969 178.574 176.870 -0.443 0.000 1.149 376 L CA 0.036 54.441 54.840 -0.726 0.000 0.872 376 L CB -0.197 40.980 42.059 -1.470 0.000 0.992 376 L HN 0.256 nan 8.230 nan 0.000 0.447 377 V N -1.053 118.715 119.914 -0.243 0.000 2.446 377 V HA -0.181 3.938 4.120 -0.001 0.000 0.244 377 V C 2.227 178.332 176.094 0.018 0.000 1.039 377 V CA 1.084 63.401 62.300 0.028 0.000 1.045 377 V CB -0.089 31.774 31.823 0.068 0.000 0.681 377 V HN 0.350 nan 8.190 nan 0.000 0.459 378 Q N 0.327 120.116 119.800 -0.018 0.000 2.230 378 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 378 Q C 2.157 178.152 176.000 -0.009 0.000 0.963 378 Q CA 1.513 57.316 55.803 0.000 0.000 0.866 378 Q CB -0.196 28.548 28.738 0.009 0.000 0.931 378 Q HN 0.545 nan 8.270 nan 0.000 0.452 379 K N -1.051 119.320 120.400 -0.049 0.000 2.007 379 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 379 K C 1.842 178.397 176.600 -0.076 0.000 1.047 379 K CA 1.744 57.975 56.287 -0.094 0.000 0.937 379 K CB -0.043 32.337 32.500 -0.200 0.000 0.718 379 K HN 0.435 nan 8.250 nan 0.000 0.438 380 T N -3.767 110.751 114.554 -0.060 0.000 3.044 380 T HA 0.144 4.493 4.350 -0.001 0.000 0.255 380 T C 1.367 175.865 174.700 -0.337 0.000 1.073 380 T CA 0.773 62.802 62.100 -0.119 0.000 1.125 380 T CB 0.296 69.142 68.868 -0.037 0.000 0.908 380 T HN 0.389 nan 8.240 nan 0.000 0.480 381 G N 0.856 109.582 108.800 -0.123 0.000 2.155 381 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.257 381 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.257 381 G C -0.311 174.597 174.900 0.012 0.000 0.983 381 G CA 0.287 45.345 45.100 -0.070 0.000 0.676 381 G HN 0.622 nan 8.290 nan 0.000 0.528 382 Y N 1.275 121.670 120.300 0.159 0.000 2.326 382 Y HA 0.629 5.179 4.550 -0.001 0.000 0.337 382 Y C 1.012 177.005 175.900 0.154 0.000 1.023 382 Y CA -0.923 57.227 58.100 0.083 0.000 1.143 382 Y CB 1.390 39.820 38.460 -0.050 0.000 1.183 382 Y HN 0.332 nan 8.280 nan 0.000 0.485 383 T N 0.059 114.736 114.554 0.206 0.000 2.950 383 T HA 0.341 4.691 4.350 -0.001 0.000 0.288 383 T C 0.878 175.548 174.700 -0.049 0.000 1.035 383 T CA -0.878 61.304 62.100 0.137 0.000 1.028 383 T CB 0.964 69.897 68.868 0.108 0.000 1.109 383 T HN 0.340 nan 8.240 nan 0.000 0.514 384 L N 1.066 122.241 121.223 -0.080 0.000 2.129 384 L HA -0.062 4.277 4.340 -0.001 0.000 0.212 384 L C 2.666 179.436 176.870 -0.166 0.000 1.087 384 L CA 2.381 57.089 54.840 -0.219 0.000 0.757 384 L CB -1.738 40.191 42.059 -0.217 0.000 0.896 384 L HN 1.017 nan 8.230 nan 0.000 0.434 385 E N -0.267 119.884 120.200 -0.082 0.000 2.152 385 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 385 E C 1.912 178.474 176.600 -0.064 0.000 0.983 385 E CA 1.660 58.024 56.400 -0.060 0.000 0.818 385 E CB -0.200 29.487 29.700 -0.022 0.000 0.758 385 E HN 0.522 nan 8.360 nan 0.000 0.467 386 T N -0.846 113.673 114.554 -0.059 0.000 2.942 386 T HA 0.026 4.375 4.350 -0.001 0.000 0.265 386 T C 1.841 176.443 174.700 -0.164 0.000 1.062 386 T CA 0.663 62.726 62.100 -0.062 0.000 1.139 386 T CB -0.236 68.644 68.868 0.021 0.000 0.883 386 T HN 0.175 nan 8.240 nan 0.000 0.468 387 L N 0.095 121.172 121.223 -0.244 0.000 2.558 387 L HA 0.301 4.641 4.340 -0.001 0.000 0.225 387 L C 2.687 179.385 176.870 -0.285 0.000 1.128 387 L CA 0.126 54.752 54.840 -0.355 0.000 0.868 387 L CB -0.335 41.418 42.059 -0.510 0.000 1.006 387 L HN 0.226 nan 8.230 nan 0.000 0.454 388 K N 1.265 121.543 120.400 -0.203 0.000 2.000 388 K HA -0.210 4.110 4.320 -0.001 0.000 0.218 388 K C -0.466 176.061 176.600 -0.122 0.000 1.053 388 K CA 2.024 58.217 56.287 -0.157 0.000 0.946 388 K CB -0.786 31.652 32.500 -0.104 0.000 0.723 388 K HN 0.127 nan 8.250 nan 0.000 0.446 389 P HA -0.187 nan 4.420 nan 0.000 0.216 389 P C 1.476 178.742 177.300 -0.056 0.000 1.153 389 P CA 1.114 64.214 63.100 0.000 0.000 0.858 389 P CB -0.063 31.694 31.700 0.095 0.000 0.789 390 C N -1.205 117.936 119.300 -0.266 0.000 2.453 390 C HA -0.091 4.368 4.460 -0.001 0.000 0.277 390 C C 2.505 177.302 174.990 -0.321 0.000 1.262 390 C CA 0.542 59.163 59.018 -0.662 0.000 1.718 390 C CB -1.966 25.262 27.740 -0.855 0.000 2.031 390 C HN 0.085 nan 8.230 nan 0.000 0.480 391 L N 0.843 121.921 121.223 -0.241 0.000 1.990 391 L HA -0.158 4.181 4.340 -0.001 0.000 0.213 391 L C 2.442 179.295 176.870 -0.029 0.000 1.072 391 L CA 1.990 56.744 54.840 -0.144 0.000 0.755 391 L CB -1.587 40.353 42.059 -0.198 0.000 0.889 391 L HN 0.404 nan 8.230 nan 0.000 0.432 392 L N -0.948 120.258 121.223 -0.028 0.000 2.012 392 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 392 L C 2.322 179.243 176.870 0.085 0.000 1.073 392 L CA 1.416 56.285 54.840 0.049 0.000 0.748 392 L CB -0.702 41.370 42.059 0.022 0.000 0.891 392 L HN 0.250 nan 8.230 nan 0.000 0.431 393 D N -0.042 120.382 120.400 0.041 0.000 2.117 393 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 393 D C 2.121 178.528 176.300 0.178 0.000 0.987 393 D CA 1.139 55.173 54.000 0.057 0.000 0.829 393 D CB -0.051 40.739 40.800 -0.017 0.000 0.961 393 D HN 0.109 nan 8.370 nan 0.000 0.460 394 L N 0.251 121.587 121.223 0.187 0.000 2.093 394 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 394 L C 2.207 179.207 176.870 0.218 0.000 1.085 394 L CA 1.601 56.558 54.840 0.194 0.000 0.755 394 L CB -0.516 41.566 42.059 0.038 0.000 0.904 394 L HN 0.191 nan 8.230 nan 0.000 0.435 395 H N -1.317 117.820 119.070 0.111 0.000 2.319 395 H HA -0.170 4.385 4.556 -0.001 0.000 0.299 395 H C 2.025 177.445 175.328 0.154 0.000 1.092 395 H CA 1.651 57.792 56.048 0.155 0.000 1.302 395 H CB 0.376 30.198 29.762 0.100 0.000 1.373 395 H HN 0.400 nan 8.280 nan 0.000 0.497 396 Q N -0.094 119.753 119.800 0.078 0.000 2.029 396 Q HA -0.152 4.187 4.340 -0.001 0.000 0.209 396 Q C 2.367 178.403 176.000 0.060 0.000 0.999 396 Q CA 2.279 58.090 55.803 0.013 0.000 0.857 396 Q CB -0.697 28.072 28.738 0.051 0.000 0.926 396 Q HN 0.499 nan 8.270 nan 0.000 0.415 397 T N 0.863 115.501 114.554 0.140 0.000 2.684 397 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 397 T C 1.585 176.386 174.700 0.167 0.000 1.036 397 T CA 1.454 63.650 62.100 0.159 0.000 1.148 397 T CB -0.497 68.490 68.868 0.198 0.000 0.863 397 T HN 0.273 nan 8.240 nan 0.000 0.436 398 Y N 1.824 122.128 120.300 0.007 0.000 2.097 398 Y HA -0.101 4.448 4.550 -0.001 0.000 0.282 398 Y C 2.143 178.058 175.900 0.024 0.000 1.152 398 Y CA 0.825 58.942 58.100 0.029 0.000 1.136 398 Y CB -0.992 37.519 38.460 0.085 0.000 0.975 398 Y HN 0.175 nan 8.280 nan 0.000 0.498 399 L N -0.503 120.704 121.223 -0.027 0.000 2.042 399 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 399 L C 2.540 179.386 176.870 -0.039 0.000 1.076 399 L CA 1.837 56.586 54.840 -0.151 0.000 0.749 399 L CB -0.460 41.458 42.059 -0.235 0.000 0.893 399 L HN 0.068 nan 8.230 nan 0.000 0.432 400 R N -0.663 119.852 120.500 0.026 0.000 2.275 400 R HA 0.044 4.383 4.340 -0.001 0.000 0.199 400 R C 2.364 178.734 176.300 0.117 0.000 0.989 400 R CA 0.618 56.755 56.100 0.061 0.000 1.016 400 R CB -0.229 30.116 30.300 0.075 0.000 0.918 400 R HN 0.317 nan 8.270 nan 0.000 0.473 401 A N 2.338 125.247 122.820 0.148 0.000 1.915 401 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 401 A C -0.470 177.221 177.584 0.179 0.000 1.198 401 A CA 1.496 53.642 52.037 0.182 0.000 0.647 401 A CB -1.428 17.722 19.000 0.251 0.000 0.825 401 A HN 0.176 nan 8.150 nan 0.000 0.456 402 P HA -0.109 nan 4.420 nan 0.000 0.221 402 P C 1.067 178.430 177.300 0.106 0.000 1.145 402 P CA 1.339 64.508 63.100 0.115 0.000 0.795 402 P CB -0.014 31.731 31.700 0.075 0.000 0.775 403 Q N -2.747 117.114 119.800 0.103 0.000 2.408 403 Q HA 0.014 4.354 4.340 -0.001 0.000 0.205 403 Q C 0.867 176.923 176.000 0.093 0.000 0.919 403 Q CA 0.089 55.939 55.803 0.078 0.000 0.932 403 Q CB -0.573 28.192 28.738 0.045 0.000 1.058 403 Q HN 0.394 nan 8.270 nan 0.000 0.517 404 H N -0.377 118.723 119.070 0.050 0.000 3.016 404 H HA 0.006 4.561 4.556 -0.001 0.000 0.345 404 H C 0.920 176.277 175.328 0.050 0.000 1.066 404 H CA 0.791 56.868 56.048 0.050 0.000 1.390 404 H CB 1.089 30.886 29.762 0.058 0.000 1.344 404 H HN 0.264 nan 8.280 nan 0.000 0.605 405 A N 4.707 127.477 122.820 -0.082 0.000 1.902 405 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 405 A C 1.006 178.715 177.584 0.207 0.000 1.181 405 A CA 1.027 53.091 52.037 0.045 0.000 0.623 405 A CB -0.076 18.898 19.000 -0.043 0.000 0.818 405 A HN 0.682 nan 8.150 nan 0.000 0.443 406 Q N -0.510 119.566 119.800 0.460 0.000 2.261 406 Q HA 0.438 4.777 4.340 -0.001 0.000 0.252 406 Q C 0.253 176.376 176.000 0.205 0.000 0.915 406 Q CA 0.170 56.152 55.803 0.298 0.000 0.915 406 Q CB 1.263 30.149 28.738 0.247 0.000 1.204 406 Q HN 0.393 nan 8.270 nan 0.000 0.421 407 Q N 0.255 120.140 119.800 0.142 0.000 2.126 407 Q HA 0.202 4.541 4.340 -0.001 0.000 0.233 407 Q C 0.736 176.809 176.000 0.121 0.000 0.788 407 Q CA 0.127 56.006 55.803 0.128 0.000 0.968 407 Q CB 0.844 29.656 28.738 0.123 0.000 1.163 407 Q HN 0.552 nan 8.270 nan 0.000 0.471 408 S N 0.901 116.668 115.700 0.112 0.000 2.402 408 S HA 0.002 4.472 4.470 -0.001 0.000 0.229 408 S C 1.912 176.596 174.600 0.140 0.000 1.021 408 S CA 0.733 59.001 58.200 0.113 0.000 0.974 408 S CB 0.013 63.274 63.200 0.102 0.000 0.800 408 S HN 0.321 nan 8.310 nan 0.000 0.484 409 I N 1.185 121.843 120.570 0.147 0.000 2.252 409 I HA -0.175 3.995 4.170 -0.001 0.000 0.245 409 I C 2.640 179.003 176.117 0.409 0.000 1.102 409 I CA 1.119 62.565 61.300 0.242 0.000 1.385 409 I CB -0.277 37.778 38.000 0.091 0.000 1.064 409 I HN 0.177 nan 8.210 nan 0.000 0.414 410 R N 0.425 121.129 120.500 0.341 0.000 2.081 410 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 410 R C 2.267 178.681 176.300 0.189 0.000 1.131 410 R CA 1.096 57.376 56.100 0.300 0.000 0.960 410 R CB -0.220 30.222 30.300 0.237 0.000 0.856 410 R HN 0.314 nan 8.270 nan 0.000 0.436 411 E N 0.872 121.169 120.200 0.161 0.000 2.077 411 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 411 E C 1.810 178.479 176.600 0.114 0.000 0.989 411 E CA 1.102 57.572 56.400 0.116 0.000 0.800 411 E CB -0.083 29.675 29.700 0.097 0.000 0.746 411 E HN 0.257 nan 8.360 nan 0.000 0.452 412 K N -0.162 120.321 120.400 0.138 0.000 2.063 412 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 412 K C 1.146 177.762 176.600 0.026 0.000 1.048 412 K CA 1.239 57.571 56.287 0.075 0.000 0.928 412 K CB -0.137 32.387 32.500 0.040 0.000 0.713 412 K HN 0.102 nan 8.250 nan 0.000 0.442 413 Y N 0.562 120.870 120.300 0.013 0.000 2.537 413 Y HA 0.155 4.705 4.550 -0.001 0.000 0.303 413 Y C 1.100 176.976 175.900 -0.040 0.000 1.176 413 Y CA 0.079 58.152 58.100 -0.044 0.000 1.273 413 Y CB 0.544 38.860 38.460 -0.240 0.000 1.110 413 Y HN -0.012 nan 8.280 nan 0.000 0.518 414 K N -0.261 120.202 120.400 0.105 0.000 2.379 414 K HA 0.065 4.384 4.320 -0.001 0.000 0.194 414 K C 0.080 176.713 176.600 0.055 0.000 1.031 414 K CA 0.022 56.345 56.287 0.060 0.000 1.037 414 K CB 0.241 32.770 32.500 0.047 0.000 0.824 414 K HN 0.216 nan 8.250 nan 0.000 0.516 415 N N 0.742 119.483 118.700 0.068 0.000 2.503 415 N HA -0.038 4.701 4.740 -0.001 0.000 0.267 415 N C 0.978 176.464 175.510 -0.039 0.000 1.214 415 N CA 0.175 53.232 53.050 0.011 0.000 0.959 415 N CB 1.482 39.966 38.487 -0.005 0.000 1.142 415 N HN 0.013 nan 8.380 nan 0.000 0.455 416 S N 1.196 116.841 115.700 -0.093 0.000 2.400 416 S HA -0.247 4.222 4.470 -0.001 0.000 0.232 416 S C 1.705 176.106 174.600 -0.331 0.000 1.025 416 S CA 1.157 59.258 58.200 -0.166 0.000 0.993 416 S CB -0.138 62.981 63.200 -0.135 0.000 0.808 416 S HN 0.591 nan 8.310 nan 0.000 0.478 417 K N 1.392 121.593 120.400 -0.332 0.000 2.034 417 K HA -0.169 4.151 4.320 -0.001 0.000 0.214 417 K C 0.908 177.122 176.600 -0.644 0.000 1.051 417 K CA 1.863 57.833 56.287 -0.528 0.000 0.931 417 K CB -0.616 31.502 32.500 -0.636 0.000 0.715 417 K HN 0.605 nan 8.250 nan 0.000 0.446 418 Y N -0.620 119.566 120.300 -0.189 0.000 2.607 418 Y HA 0.201 4.750 4.550 -0.001 0.000 0.266 418 Y C -0.243 175.742 175.900 0.143 0.000 1.178 418 Y CA 0.082 58.175 58.100 -0.012 0.000 1.226 418 Y CB -0.244 38.153 38.460 -0.105 0.000 1.144 418 Y HN 0.286 nan 8.280 nan 0.000 0.528 419 H N -1.849 117.267 119.070 0.077 0.000 3.366 419 H HA -0.196 4.360 4.556 -0.001 0.000 0.233 419 H C 1.749 177.109 175.328 0.053 0.000 1.102 419 H CA 0.826 56.905 56.048 0.051 0.000 1.184 419 H CB -1.526 28.266 29.762 0.050 0.000 1.216 419 H HN 0.494 nan 8.280 nan 0.000 0.317 420 G N -0.268 108.620 108.800 0.148 0.000 2.221 420 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.265 420 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.265 420 G C 1.118 176.048 174.900 0.050 0.000 1.041 420 G CA 0.963 46.115 45.100 0.086 0.000 0.807 420 G HN 1.181 nan 8.290 nan 0.000 0.502 421 V N -1.526 118.428 119.914 0.066 0.000 2.867 421 V HA -0.033 4.087 4.120 -0.001 0.000 0.260 421 V C 2.637 178.596 176.094 -0.225 0.000 1.099 421 V CA 2.523 64.809 62.300 -0.023 0.000 1.122 421 V CB -0.425 31.416 31.823 0.030 0.000 0.708 421 V HN 1.293 nan 8.190 nan 0.000 0.490 422 S N 0.151 115.619 115.700 -0.386 0.000 2.489 422 S HA 0.124 4.593 4.470 -0.001 0.000 0.228 422 S C 1.687 176.201 174.600 -0.143 0.000 0.995 422 S CA 0.979 58.848 58.200 -0.551 0.000 0.934 422 S CB -0.571 62.286 63.200 -0.573 0.000 0.771 422 S HN 0.607 nan 8.310 nan 0.000 0.522 423 L N 0.811 121.995 121.223 -0.065 0.000 2.558 423 L HA 0.330 4.670 4.340 -0.001 0.000 0.225 423 L C 0.582 177.455 176.870 0.005 0.000 1.128 423 L CA -0.040 54.794 54.840 -0.010 0.000 0.868 423 L CB -0.292 41.769 42.059 0.003 0.000 1.006 423 L HN 0.271 nan 8.230 nan 0.000 0.454 424 L N 0.148 121.381 121.223 0.016 0.000 2.452 424 L HA 0.044 4.383 4.340 -0.001 0.000 0.267 424 L C 0.033 176.919 176.870 0.026 0.000 1.188 424 L CA -0.067 54.796 54.840 0.038 0.000 0.821 424 L CB 0.206 42.311 42.059 0.076 0.000 1.102 424 L HN 0.121 nan 8.230 nan 0.000 0.470 425 N N 2.172 120.870 118.700 -0.004 0.000 2.444 425 N HA 0.239 4.979 4.740 -0.001 0.000 0.271 425 N C -2.355 173.089 175.510 -0.109 0.000 1.069 425 N CA -1.062 51.953 53.050 -0.060 0.000 0.965 425 N CB 0.664 39.126 38.487 -0.041 0.000 1.092 425 N HN 0.398 nan 8.380 nan 0.000 0.476 426 P HA 0.108 nan 4.420 nan 0.000 0.271 426 P C -2.600 174.648 177.300 -0.086 0.000 1.216 426 P CA -1.008 61.817 63.100 -0.458 0.000 0.771 426 P CB -0.035 31.111 31.700 -0.924 0.000 0.864 427 P HA 0.077 nan 4.420 nan 0.000 0.267 427 P C 0.766 178.216 177.300 0.250 0.000 1.205 427 P CA 0.217 63.416 63.100 0.164 0.000 0.765 427 P CB 0.998 32.851 31.700 0.255 0.000 0.828 428 E N 1.162 121.455 120.200 0.155 0.000 2.085 428 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 428 E C 0.639 177.384 176.600 0.241 0.000 0.994 428 E CA 1.400 57.889 56.400 0.147 0.000 0.801 428 E CB -0.000 29.748 29.700 0.080 0.000 0.743 428 E HN 0.669 nan 8.360 nan 0.000 0.453 429 T N -3.265 111.408 114.554 0.199 0.000 2.812 429 T HA 0.490 4.839 4.350 -0.001 0.000 0.294 429 T C 0.631 175.354 174.700 0.039 0.000 1.159 429 T CA -0.838 61.339 62.100 0.129 0.000 1.008 429 T CB 1.143 70.066 68.868 0.091 0.000 1.289 429 T HN -0.060 nan 8.240 nan 0.000 0.514 430 L N -0.236 120.917 121.223 -0.117 0.000 2.547 430 L HA 0.423 4.762 4.340 -0.001 0.000 0.218 430 L C -0.216 176.525 176.870 -0.216 0.000 1.048 430 L CA -0.554 54.118 54.840 -0.280 0.000 0.859 430 L CB -0.445 41.382 42.059 -0.387 0.000 1.128 430 L HN 0.878 nan 8.230 nan 0.000 0.483 431 N N -0.768 117.871 118.700 -0.101 0.000 4.145 431 N HA -0.127 4.612 4.740 -0.001 0.000 0.312 431 N C -0.307 175.161 175.510 -0.070 0.000 2.209 431 N CA 0.411 53.429 53.050 -0.053 0.000 2.838 431 N CB -0.265 38.218 38.487 -0.006 0.000 0.342 431 N HN 0.086 nan 8.380 nan 0.000 0.637 432 V N -0.075 119.812 119.914 -0.044 0.000 3.943 432 V HA 0.033 4.152 4.120 -0.001 0.000 0.279 432 V C -0.768 175.321 176.094 -0.008 0.000 1.780 432 V CA 1.026 63.303 62.300 -0.039 0.000 1.248 432 V CB 0.129 31.906 31.823 -0.076 0.000 0.998 432 V HN 0.720 nan 8.190 nan 0.000 0.350 433 E N 0.414 120.615 120.200 0.003 0.000 2.227 433 E HA 0.439 4.789 4.350 -0.001 0.000 0.268 433 E C -0.439 176.194 176.600 0.055 0.000 0.907 433 E CA -0.832 55.589 56.400 0.036 0.000 0.786 433 E CB 1.504 31.221 29.700 0.029 0.000 1.191 433 E HN 0.442 nan 8.360 nan 0.000 0.411 434 H N 0.000 119.067 119.070 -0.005 0.000 2.539 434 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 434 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 434 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 434 H HN 0.000 nan 8.280 nan 0.000 0.496