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 2g9x_1_D DATA FIRST_RESID 171 DATA SEQUENCE GVNEVPDYHE 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 NL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 171 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 171 G C 0.000 174.899 174.900 -0.001 0.000 0.946 171 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 172 V N 2.178 122.098 119.914 0.010 0.000 2.809 172 V HA 0.019 4.139 4.120 -0.001 0.000 0.256 172 V C 2.174 178.280 176.094 0.020 0.000 1.080 172 V CA 2.310 64.625 62.300 0.025 0.000 1.102 172 V CB -0.556 31.283 31.823 0.027 0.000 0.705 172 V HN 0.438 nan 8.190 nan 0.000 0.475 173 N N 0.617 119.322 118.700 0.008 0.000 2.381 173 N HA -0.107 4.633 4.740 -0.001 0.000 0.182 173 N C 1.431 176.943 175.510 0.002 0.000 1.025 173 N CA 1.094 54.147 53.050 0.005 0.000 0.888 173 N CB -0.131 38.358 38.487 0.003 0.000 0.965 173 N HN 0.652 nan 8.380 nan 0.000 0.438 174 E N 0.239 120.434 120.200 -0.008 0.000 2.463 174 E HA 0.120 4.470 4.350 -0.001 0.000 0.193 174 E C -0.422 176.164 176.600 -0.022 0.000 1.041 174 E CA -0.191 56.188 56.400 -0.034 0.000 0.879 174 E CB 0.610 30.265 29.700 -0.074 0.000 0.997 174 E HN -0.146 nan 8.360 nan 0.000 0.478 175 V N 2.273 122.209 119.914 0.035 0.000 5.849 175 V HA -0.218 3.901 4.120 -0.001 0.000 0.215 175 V C -1.831 174.352 176.094 0.149 0.000 0.710 175 V CA 0.414 62.785 62.300 0.119 0.000 0.745 175 V CB -0.708 31.206 31.823 0.152 0.000 0.802 175 V HN 0.267 nan 8.190 nan 0.000 0.412 176 P HA 0.026 nan 4.420 nan 0.000 0.217 176 P C 1.057 178.454 177.300 0.161 0.000 1.154 176 P CA 0.997 64.167 63.100 0.116 0.000 0.841 176 P CB 0.227 31.952 31.700 0.042 0.000 0.790 177 D N -2.266 118.169 120.400 0.058 0.000 2.348 177 D HA -0.083 4.557 4.640 -0.001 0.000 0.216 177 D C 0.853 176.909 176.300 -0.408 0.000 0.970 177 D CA 1.095 54.972 54.000 -0.206 0.000 0.889 177 D CB -0.360 40.215 40.800 -0.374 0.000 0.912 177 D HN 0.329 nan 8.370 nan 0.000 0.524 178 Y N -2.169 118.183 120.300 0.086 0.000 2.423 178 Y HA 0.117 4.666 4.550 -0.001 0.000 0.257 178 Y C 1.814 177.758 175.900 0.073 0.000 1.087 178 Y CA -0.242 57.892 58.100 0.056 0.000 1.258 178 Y CB -0.312 38.170 38.460 0.037 0.000 1.237 178 Y HN 0.110 nan 8.280 nan 0.000 0.517 179 H N -0.342 118.822 119.070 0.157 0.000 2.422 179 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 179 H C 1.434 176.850 175.328 0.147 0.000 1.098 179 H CA 1.952 58.078 56.048 0.130 0.000 1.315 179 H CB 0.058 29.874 29.762 0.089 0.000 1.382 179 H HN 0.106 nan 8.280 nan 0.000 0.523 180 E N 0.777 120.713 120.200 -0.440 0.000 2.072 180 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 180 E C 1.740 178.345 176.600 0.008 0.000 0.985 180 E CA 1.127 57.372 56.400 -0.259 0.000 0.801 180 E CB -0.151 29.383 29.700 -0.277 0.000 0.750 180 E HN 0.653 nan 8.360 nan 0.000 0.452 181 D N 0.790 121.206 120.400 0.026 0.000 2.117 181 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 181 D C 2.116 178.497 176.300 0.134 0.000 0.987 181 D CA 0.688 54.739 54.000 0.085 0.000 0.829 181 D CB -0.319 40.536 40.800 0.092 0.000 0.961 181 D HN 0.169 nan 8.370 nan 0.000 0.460 182 I N 0.138 120.798 120.570 0.150 0.000 2.142 182 I HA -0.306 3.864 4.170 -0.001 0.000 0.240 182 I C 2.375 178.599 176.117 0.178 0.000 1.078 182 I CA 1.269 62.664 61.300 0.159 0.000 1.343 182 I CB -0.307 37.779 38.000 0.143 0.000 1.046 182 I HN 0.083 nan 8.210 nan 0.000 0.405 183 H N 0.893 120.019 119.070 0.094 0.000 2.289 183 H HA -0.193 4.363 4.556 -0.000 0.000 0.296 183 H C 2.228 177.651 175.328 0.158 0.000 1.091 183 H CA 2.581 58.700 56.048 0.119 0.000 1.274 183 H CB -0.391 29.450 29.762 0.132 0.000 1.364 183 H HN 0.159 nan 8.280 nan 0.000 0.490 184 T N -0.278 114.311 114.554 0.059 0.000 2.720 184 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 184 T C 1.634 176.360 174.700 0.043 0.000 1.037 184 T CA 1.669 63.777 62.100 0.013 0.000 1.144 184 T CB -0.726 68.195 68.868 0.088 0.000 0.864 184 T HN 0.460 nan 8.240 nan 0.000 0.444 185 Y N 1.582 121.874 120.300 -0.013 0.000 2.200 185 Y HA 0.011 4.561 4.550 -0.001 0.000 0.290 185 Y C 2.008 177.905 175.900 -0.005 0.000 1.137 185 Y CA 0.937 59.036 58.100 -0.000 0.000 1.163 185 Y CB -0.463 38.005 38.460 0.012 0.000 0.988 185 Y HN 0.121 nan 8.280 nan 0.000 0.518 186 L N -0.354 120.852 121.223 -0.028 0.000 2.083 186 L HA -0.234 4.106 4.340 -0.001 0.000 0.209 186 L C 2.574 179.480 176.870 0.059 0.000 1.083 186 L CA 1.108 55.887 54.840 -0.102 0.000 0.752 186 L CB -0.540 41.349 42.059 -0.283 0.000 0.899 186 L HN 0.108 nan 8.230 nan 0.000 0.433 187 R N 0.136 120.666 120.500 0.050 0.000 2.120 187 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 187 R C 2.062 178.351 176.300 -0.018 0.000 1.123 187 R CA 1.173 57.295 56.100 0.037 0.000 0.975 187 R CB -0.337 29.892 30.300 -0.118 0.000 0.866 187 R HN 0.478 nan 8.270 nan 0.000 0.446 188 E N -0.282 119.869 120.200 -0.082 0.000 2.072 188 E HA -0.070 4.279 4.350 -0.001 0.000 0.190 188 E C 1.710 178.212 176.600 -0.163 0.000 0.982 188 E CA 0.852 57.184 56.400 -0.114 0.000 0.803 188 E CB 0.179 29.794 29.700 -0.142 0.000 0.755 188 E HN 0.041 nan 8.360 nan 0.000 0.453 189 M N 0.600 120.038 119.600 -0.271 0.000 2.447 189 M HA -0.057 4.423 4.480 -0.001 0.000 0.264 189 M C 1.961 178.209 176.300 -0.086 0.000 1.095 189 M CA 1.025 56.175 55.300 -0.250 0.000 1.125 189 M CB -0.516 31.836 32.600 -0.413 0.000 1.389 189 M HN 0.212 nan 8.290 nan 0.000 0.459 190 E N 0.280 120.474 120.200 -0.010 0.000 2.150 190 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 190 E C 1.733 178.354 176.600 0.035 0.000 0.985 190 E CA 1.222 57.657 56.400 0.058 0.000 0.814 190 E CB -0.484 29.311 29.700 0.158 0.000 0.752 190 E HN 0.242 nan 8.360 nan 0.000 0.466 191 V N 1.754 121.676 119.914 0.014 0.000 2.295 191 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 191 V C 2.341 178.437 176.094 0.003 0.000 1.049 191 V CA 2.245 64.551 62.300 0.011 0.000 1.024 191 V CB -0.537 31.288 31.823 0.004 0.000 0.648 191 V HN 0.243 nan 8.190 nan 0.000 0.447 192 K N -0.637 119.754 120.400 -0.014 0.000 2.148 192 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 192 K C 1.619 178.219 176.600 -0.001 0.000 1.050 192 K CA 1.469 57.748 56.287 -0.013 0.000 0.942 192 K CB -0.276 32.206 32.500 -0.029 0.000 0.724 192 K HN 0.417 nan 8.250 nan 0.000 0.446 193 C N 1.883 121.185 119.300 0.003 0.000 2.435 193 C HA 0.197 4.656 4.460 -0.001 0.000 0.326 193 C C 0.544 175.556 174.990 0.037 0.000 1.328 193 C CA -0.771 58.259 59.018 0.020 0.000 1.741 193 C CB -1.407 26.346 27.740 0.021 0.000 1.998 193 C HN 0.219 nan 8.230 nan 0.000 0.585 194 K N 2.061 122.482 120.400 0.035 0.000 2.201 194 K HA 0.347 4.667 4.320 -0.001 0.000 0.278 194 K C -2.308 174.323 176.600 0.051 0.000 1.027 194 K CA -1.026 55.290 56.287 0.048 0.000 0.909 194 K CB 0.792 33.317 32.500 0.042 0.000 1.062 194 K HN 0.078 nan 8.250 nan 0.000 0.465 195 P HA 0.045 nan 4.420 nan 0.000 0.273 195 P C -1.198 176.166 177.300 0.107 0.000 1.250 195 P CA -0.408 62.746 63.100 0.090 0.000 0.793 195 P CB 0.451 32.248 31.700 0.160 0.000 1.011 196 K N 0.587 121.062 120.400 0.125 0.000 2.419 196 K HA 0.032 4.352 4.320 -0.001 0.000 0.282 196 K C 1.175 177.882 176.600 0.178 0.000 1.056 196 K CA -0.085 56.283 56.287 0.136 0.000 1.035 196 K CB -0.152 32.429 32.500 0.134 0.000 0.921 196 K HN 0.096 nan 8.250 nan 0.000 0.472 197 V N 3.413 123.372 119.914 0.074 0.000 2.233 197 V HA -0.274 3.846 4.120 -0.001 0.000 0.252 197 V C 1.513 177.592 176.094 -0.025 0.000 1.063 197 V CA 2.383 64.691 62.300 0.014 0.000 1.032 197 V CB -0.443 31.364 31.823 -0.028 0.000 0.645 197 V HN 1.015 nan 8.190 nan 0.000 0.446 198 G N -1.684 107.106 108.800 -0.016 0.000 3.959 198 G HA2 0.149 4.108 3.960 -0.001 0.000 0.298 198 G HA3 0.149 4.108 3.960 -0.001 0.000 0.298 198 G C 0.721 175.594 174.900 -0.045 0.000 1.211 198 G CA 0.251 45.312 45.100 -0.065 0.000 1.001 198 G HN 0.662 nan 8.290 nan 0.000 0.561 199 Y N -0.957 119.336 120.300 -0.012 0.000 2.403 199 Y HA -0.026 4.523 4.550 -0.000 0.000 0.291 199 Y C 2.138 178.036 175.900 -0.004 0.000 1.143 199 Y CA 1.060 59.154 58.100 -0.008 0.000 1.257 199 Y CB -0.218 38.240 38.460 -0.003 0.000 0.984 199 Y HN 0.231 nan 8.280 nan 0.000 0.550 200 M N 1.353 120.761 119.600 -0.320 0.000 2.229 200 M HA -0.060 4.419 4.480 -0.001 0.000 0.264 200 M C 1.722 178.004 176.300 -0.030 0.000 1.063 200 M CA 1.566 56.764 55.300 -0.170 0.000 1.114 200 M CB -0.359 32.059 32.600 -0.303 0.000 1.387 200 M HN 0.251 nan 8.290 nan 0.000 0.420 201 K N -0.583 119.792 120.400 -0.042 0.000 2.211 201 K HA -0.164 4.155 4.320 -0.001 0.000 0.204 201 K C 1.613 178.221 176.600 0.015 0.000 1.047 201 K CA 1.244 57.522 56.287 -0.016 0.000 0.935 201 K CB -0.151 32.335 32.500 -0.024 0.000 0.728 201 K HN 0.341 nan 8.250 nan 0.000 0.452 202 K N 0.274 120.702 120.400 0.046 0.000 2.367 202 K HA 0.066 4.386 4.320 -0.001 0.000 0.194 202 K C 0.039 176.675 176.600 0.061 0.000 1.027 202 K CA 0.070 56.388 56.287 0.051 0.000 1.075 202 K CB 0.568 33.103 32.500 0.058 0.000 0.845 202 K HN 0.049 nan 8.250 nan 0.000 0.529 203 Q N 1.010 120.864 119.800 0.089 0.000 2.337 203 Q HA 0.093 4.433 4.340 -0.001 0.000 0.255 203 Q C -2.093 173.937 176.000 0.051 0.000 0.997 203 Q CA -1.472 54.381 55.803 0.083 0.000 0.925 203 Q CB 1.176 29.995 28.738 0.135 0.000 1.212 203 Q HN 0.032 nan 8.270 nan 0.000 0.436 204 P HA -0.029 nan 4.420 nan 0.000 0.233 204 P C 0.317 177.632 177.300 0.024 0.000 1.167 204 P CA 0.828 63.942 63.100 0.024 0.000 0.770 204 P CB 0.542 32.252 31.700 0.017 0.000 0.837 205 D N -1.314 119.106 120.400 0.034 0.000 2.510 205 D HA 0.141 4.780 4.640 -0.001 0.000 0.234 205 D C 0.288 176.612 176.300 0.039 0.000 1.178 205 D CA -0.050 53.969 54.000 0.032 0.000 0.816 205 D CB 0.535 41.353 40.800 0.031 0.000 1.143 205 D HN 0.108 nan 8.370 nan 0.000 0.526 206 I N -1.147 119.454 120.570 0.052 0.000 2.785 206 I HA 0.681 4.851 4.170 -0.001 0.000 0.302 206 I C -0.192 175.955 176.117 0.050 0.000 1.069 206 I CA -0.834 60.501 61.300 0.058 0.000 1.045 206 I CB 2.208 40.259 38.000 0.085 0.000 1.236 206 I HN -0.178 nan 8.210 nan 0.000 0.429 207 T N -0.936 113.642 114.554 0.039 0.000 2.888 207 T HA 0.395 4.745 4.350 -0.001 0.000 0.288 207 T C 0.488 175.196 174.700 0.012 0.000 1.063 207 T CA -0.775 61.334 62.100 0.015 0.000 1.010 207 T CB 1.403 70.276 68.868 0.008 0.000 1.214 207 T HN 0.585 nan 8.240 nan 0.000 0.533 208 N N 0.594 119.286 118.700 -0.014 0.000 2.223 208 N HA -0.086 4.653 4.740 -0.001 0.000 0.185 208 N C 1.964 177.489 175.510 0.024 0.000 1.016 208 N CA 1.354 54.399 53.050 -0.009 0.000 0.863 208 N CB -0.614 37.855 38.487 -0.030 0.000 0.983 208 N HN 0.643 nan 8.380 nan 0.000 0.429 209 S N 0.242 115.953 115.700 0.018 0.000 2.383 209 S HA 0.008 4.478 4.470 -0.001 0.000 0.227 209 S C 1.829 176.454 174.600 0.042 0.000 1.026 209 S CA 0.814 59.030 58.200 0.026 0.000 0.981 209 S CB 0.008 63.213 63.200 0.008 0.000 0.818 209 S HN 0.224 nan 8.310 nan 0.000 0.472 210 M N 0.396 120.020 119.600 0.041 0.000 2.236 210 M HA 0.081 4.561 4.480 -0.001 0.000 0.266 210 M C 2.449 178.791 176.300 0.069 0.000 1.070 210 M CA 0.972 56.301 55.300 0.048 0.000 1.137 210 M CB -0.365 32.261 32.600 0.043 0.000 1.378 210 M HN 0.236 nan 8.290 nan 0.000 0.426 211 R N 0.986 121.533 120.500 0.078 0.000 2.105 211 R HA -0.138 4.202 4.340 -0.001 0.000 0.239 211 R C 2.110 178.472 176.300 0.102 0.000 1.135 211 R CA 1.665 57.825 56.100 0.100 0.000 0.967 211 R CB -0.204 30.155 30.300 0.099 0.000 0.861 211 R HN 0.371 nan 8.270 nan 0.000 0.442 212 A N 1.124 124.001 122.820 0.096 0.000 1.898 212 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 212 A C 2.146 179.803 177.584 0.123 0.000 1.181 212 A CA 1.260 53.366 52.037 0.115 0.000 0.620 212 A CB -0.449 18.637 19.000 0.143 0.000 0.819 212 A HN 0.337 nan 8.150 nan 0.000 0.442 213 I N -0.800 119.836 120.570 0.110 0.000 2.208 213 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 213 I C 2.480 178.693 176.117 0.160 0.000 1.097 213 I CA 1.486 62.854 61.300 0.113 0.000 1.363 213 I CB -0.307 37.732 38.000 0.066 0.000 1.051 213 I HN 0.422 nan 8.210 nan 0.000 0.413 214 L N 0.381 121.696 121.223 0.154 0.000 2.027 214 L HA -0.138 4.202 4.340 -0.001 0.000 0.206 214 L C 2.395 179.438 176.870 0.289 0.000 1.074 214 L CA 1.739 56.717 54.840 0.230 0.000 0.745 214 L CB -0.389 41.774 42.059 0.173 0.000 0.898 214 L HN -0.042 nan 8.230 nan 0.000 0.433 215 V N 0.068 120.088 119.914 0.176 0.000 2.343 215 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 215 V C 2.439 178.593 176.094 0.099 0.000 1.051 215 V CA 2.026 64.393 62.300 0.112 0.000 1.036 215 V CB -0.937 30.916 31.823 0.050 0.000 0.654 215 V HN 0.616 nan 8.190 nan 0.000 0.451 216 D N -1.140 119.332 120.400 0.120 0.000 2.149 216 D HA -0.269 4.371 4.640 -0.001 0.000 0.198 216 D C 2.001 178.400 176.300 0.164 0.000 0.990 216 D CA 1.715 55.783 54.000 0.113 0.000 0.839 216 D CB -0.036 40.838 40.800 0.124 0.000 0.948 216 D HN 0.617 nan 8.370 nan 0.000 0.460 217 W N 1.561 122.886 121.300 0.042 0.000 2.358 217 W HA -0.098 4.562 4.660 -0.001 0.000 0.303 217 W C 2.218 178.774 176.519 0.061 0.000 1.208 217 W CA 1.020 58.395 57.345 0.051 0.000 1.274 217 W CB -0.607 28.886 29.460 0.055 0.000 1.138 217 W HN -0.060 nan 8.180 nan 0.000 0.515 218 L N -0.109 121.071 121.223 -0.071 0.000 2.131 218 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 218 L C 2.294 179.049 176.870 -0.192 0.000 1.092 218 L CA 1.156 55.839 54.840 -0.262 0.000 0.759 218 L CB -1.277 40.747 42.059 -0.060 0.000 0.903 218 L HN -0.136 nan 8.230 nan 0.000 0.435 219 V N -0.158 119.701 119.914 -0.091 0.000 2.332 219 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 219 V C 2.457 178.512 176.094 -0.065 0.000 1.055 219 V CA 1.852 64.121 62.300 -0.052 0.000 1.038 219 V CB -0.443 31.375 31.823 -0.007 0.000 0.651 219 V HN 0.468 nan 8.190 nan 0.000 0.450 220 E N -0.253 119.890 120.200 -0.096 0.000 2.051 220 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 220 E C 2.298 178.810 176.600 -0.146 0.000 0.991 220 E CA 1.588 57.931 56.400 -0.094 0.000 0.799 220 E CB -0.233 29.428 29.700 -0.065 0.000 0.748 220 E HN 0.465 nan 8.360 nan 0.000 0.449 221 V N 0.950 120.688 119.914 -0.293 0.000 2.282 221 V HA -0.261 3.859 4.120 -0.001 0.000 0.249 221 V C 2.408 178.481 176.094 -0.036 0.000 1.057 221 V CA 2.118 64.285 62.300 -0.222 0.000 1.032 221 V CB -1.110 30.433 31.823 -0.468 0.000 0.645 221 V HN 0.416 nan 8.190 nan 0.000 0.447 222 G N -0.927 107.840 108.800 -0.054 0.000 2.440 222 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.218 222 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.218 222 G C 1.554 176.478 174.900 0.040 0.000 1.154 222 G CA 0.771 45.882 45.100 0.019 0.000 0.767 222 G HN 0.476 nan 8.290 nan 0.000 0.552 223 E N 0.280 120.486 120.200 0.009 0.000 2.072 223 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 223 E C 2.438 179.024 176.600 -0.024 0.000 0.982 223 E CA 1.188 57.596 56.400 0.013 0.000 0.803 223 E CB -0.136 29.571 29.700 0.011 0.000 0.755 223 E HN 0.557 nan 8.360 nan 0.000 0.453 224 E N -0.032 120.125 120.200 -0.072 0.000 2.153 224 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 224 E C 1.053 177.469 176.600 -0.307 0.000 0.988 224 E CA 1.228 57.515 56.400 -0.188 0.000 0.811 224 E CB -0.307 29.253 29.700 -0.233 0.000 0.746 224 E HN 0.311 nan 8.360 nan 0.000 0.466 225 Y N 0.375 120.640 120.300 -0.059 0.000 2.485 225 Y HA 0.316 4.866 4.550 -0.000 0.000 0.260 225 Y C -0.158 175.726 175.900 -0.026 0.000 1.173 225 Y CA -0.167 57.897 58.100 -0.061 0.000 1.252 225 Y CB 0.339 38.731 38.460 -0.114 0.000 1.123 225 Y HN -0.143 nan 8.280 nan 0.000 0.524 226 K N 0.942 121.391 120.400 0.082 0.000 3.156 226 K HA -0.213 4.107 4.320 -0.001 0.000 0.266 226 K C -0.769 175.891 176.600 0.100 0.000 0.966 226 K CA 0.253 56.582 56.287 0.070 0.000 0.719 226 K CB -1.821 30.704 32.500 0.042 0.000 1.333 226 K HN 0.369 nan 8.250 nan 0.000 0.468 227 L N 1.063 122.353 121.223 0.111 0.000 2.399 227 L HA 0.182 4.521 4.340 -0.001 0.000 0.266 227 L C 1.198 178.134 176.870 0.111 0.000 1.114 227 L CA -0.999 53.908 54.840 0.113 0.000 0.804 227 L CB 0.666 42.792 42.059 0.112 0.000 1.146 227 L HN 0.128 nan 8.230 nan 0.000 0.451 228 Q N 1.336 121.203 119.800 0.112 0.000 2.386 228 Q HA -0.024 4.316 4.340 -0.001 0.000 0.282 228 Q C 0.548 176.627 176.000 0.131 0.000 1.050 228 Q CA 0.140 56.014 55.803 0.118 0.000 0.918 228 Q CB 0.307 29.108 28.738 0.106 0.000 1.266 228 Q HN 0.456 nan 8.270 nan 0.000 0.423 229 N N 1.682 120.478 118.700 0.159 0.000 2.244 229 N HA -0.169 4.570 4.740 -0.001 0.000 0.183 229 N C 1.398 177.053 175.510 0.241 0.000 1.016 229 N CA 0.887 54.057 53.050 0.201 0.000 0.866 229 N CB 0.043 38.679 38.487 0.248 0.000 0.980 229 N HN 0.574 nan 8.380 nan 0.000 0.430 230 E N 0.681 120.974 120.200 0.154 0.000 2.130 230 E HA -0.134 4.216 4.350 -0.001 0.000 0.196 230 E C 1.414 178.076 176.600 0.102 0.000 0.998 230 E CA 1.646 58.107 56.400 0.103 0.000 0.806 230 E CB -0.426 29.311 29.700 0.060 0.000 0.738 230 E HN 0.263 nan 8.360 nan 0.000 0.459 231 T N 1.603 116.215 114.554 0.098 0.000 2.746 231 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 231 T C 1.685 176.394 174.700 0.014 0.000 1.039 231 T CA 1.147 63.287 62.100 0.066 0.000 1.142 231 T CB -0.321 68.605 68.868 0.097 0.000 0.866 231 T HN 0.175 nan 8.240 nan 0.000 0.444 232 L N 0.505 121.750 121.223 0.037 0.000 2.046 232 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 232 L C 2.248 179.055 176.870 -0.104 0.000 1.077 232 L CA 2.130 56.950 54.840 -0.035 0.000 0.747 232 L CB -0.714 41.322 42.059 -0.039 0.000 0.896 232 L HN 0.356 nan 8.230 nan 0.000 0.432 233 H N -0.458 118.567 119.070 -0.076 0.000 2.389 233 H HA -0.106 4.449 4.556 -0.001 0.000 0.299 233 H C 2.326 177.533 175.328 -0.202 0.000 1.081 233 H CA 1.638 57.626 56.048 -0.101 0.000 1.345 233 H CB -0.001 29.720 29.762 -0.068 0.000 1.393 233 H HN 0.256 nan 8.280 nan 0.000 0.520 234 L N -0.293 120.833 121.223 -0.162 0.000 1.994 234 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 234 L C 2.765 179.104 176.870 -0.885 0.000 1.071 234 L CA 1.005 55.514 54.840 -0.553 0.000 0.745 234 L CB -0.659 41.099 42.059 -0.502 0.000 0.892 234 L HN 0.356 nan 8.230 nan 0.000 0.431 235 A N -0.198 122.321 122.820 -0.501 0.000 1.892 235 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 235 A C 2.320 179.788 177.584 -0.194 0.000 1.188 235 A CA 2.267 54.123 52.037 -0.301 0.000 0.631 235 A CB -1.006 17.932 19.000 -0.104 0.000 0.822 235 A HN 0.231 nan 8.150 nan 0.000 0.447 236 V N 1.268 121.089 119.914 -0.156 0.000 2.343 236 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 236 V C 2.539 178.612 176.094 -0.034 0.000 1.051 236 V CA 2.109 64.370 62.300 -0.065 0.000 1.036 236 V CB -1.007 30.771 31.823 -0.076 0.000 0.654 236 V HN 0.811 nan 8.190 nan 0.000 0.451 237 N N -0.224 118.414 118.700 -0.103 0.000 2.104 237 N HA -0.229 4.510 4.740 -0.001 0.000 0.190 237 N C 1.983 177.547 175.510 0.090 0.000 1.024 237 N CA 1.866 54.901 53.050 -0.025 0.000 0.853 237 N CB -0.184 38.261 38.487 -0.070 0.000 1.008 237 N HN 0.486 nan 8.380 nan 0.000 0.424 238 Y N 1.443 121.729 120.300 -0.023 0.000 2.145 238 Y HA -0.058 4.492 4.550 -0.000 0.000 0.286 238 Y C 2.565 178.465 175.900 -0.001 0.000 1.145 238 Y CA 0.344 58.422 58.100 -0.037 0.000 1.148 238 Y CB -0.959 37.450 38.460 -0.085 0.000 0.981 238 Y HN 0.027 nan 8.280 nan 0.000 0.507 239 I N 0.136 120.796 120.570 0.149 0.000 2.127 239 I HA -0.327 3.842 4.170 -0.001 0.000 0.241 239 I C 2.052 178.241 176.117 0.121 0.000 1.075 239 I CA 1.806 63.172 61.300 0.110 0.000 1.334 239 I CB -0.380 37.673 38.000 0.089 0.000 1.040 239 I HN 0.126 nan 8.210 nan 0.000 0.405 240 D N 0.401 120.871 120.400 0.116 0.000 2.144 240 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 240 D C 2.369 178.627 176.300 -0.070 0.000 0.984 240 D CA 1.124 55.182 54.000 0.097 0.000 0.834 240 D CB -0.183 40.752 40.800 0.224 0.000 0.955 240 D HN 0.302 nan 8.370 nan 0.000 0.465 241 R N -0.523 119.993 120.500 0.027 0.000 2.075 241 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 241 R C 2.229 178.504 176.300 -0.042 0.000 1.126 241 R CA 0.612 56.709 56.100 -0.005 0.000 0.963 241 R CB -0.368 29.965 30.300 0.056 0.000 0.858 241 R HN 0.165 nan 8.270 nan 0.000 0.435 242 F N 1.190 121.064 119.950 -0.126 0.000 2.113 242 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 242 F C 1.691 177.374 175.800 -0.196 0.000 1.103 242 F CA 1.371 59.291 58.000 -0.132 0.000 1.248 242 F CB -0.032 38.914 39.000 -0.091 0.000 0.999 242 F HN -0.103 nan 8.300 nan 0.000 0.475 243 L N -0.589 120.587 121.223 -0.079 0.000 2.456 243 L HA -0.132 4.208 4.340 -0.001 0.000 0.224 243 L C 2.204 178.663 176.870 -0.685 0.000 1.148 243 L CA 0.644 55.298 54.840 -0.310 0.000 0.825 243 L CB -0.689 41.233 42.059 -0.228 0.000 0.937 243 L HN 0.101 nan 8.230 nan 0.000 0.450 244 S N -0.891 114.396 115.700 -0.688 0.000 2.481 244 S HA -0.084 4.385 4.470 -0.001 0.000 0.231 244 S C 1.960 176.405 174.600 -0.259 0.000 0.996 244 S CA 1.238 59.144 58.200 -0.490 0.000 0.942 244 S CB 0.091 63.121 63.200 -0.283 0.000 0.768 244 S HN 0.630 nan 8.310 nan 0.000 0.520 245 S N -0.756 114.764 115.700 -0.300 0.000 2.631 245 S HA 0.351 4.820 4.470 -0.001 0.000 0.246 245 S C 0.261 174.685 174.600 -0.292 0.000 1.068 245 S CA -0.430 57.621 58.200 -0.248 0.000 0.995 245 S CB 0.190 63.254 63.200 -0.227 0.000 0.944 245 S HN 0.110 nan 8.310 nan 0.000 0.529 246 M N 2.866 122.204 119.600 -0.437 0.000 2.205 246 M HA 0.534 5.014 4.480 -0.001 0.000 0.344 246 M C -0.522 175.647 176.300 -0.218 0.000 1.085 246 M CA -0.270 54.778 55.300 -0.420 0.000 1.001 246 M CB 1.003 33.092 32.600 -0.853 0.000 1.626 246 M HN 0.050 nan 8.290 nan 0.000 0.442 247 S N 2.159 117.791 115.700 -0.114 0.000 2.549 247 S HA 0.541 5.011 4.470 -0.001 0.000 0.279 247 S C -0.033 174.571 174.600 0.007 0.000 1.321 247 S CA -0.585 57.595 58.200 -0.033 0.000 1.054 247 S CB 0.688 63.877 63.200 -0.018 0.000 0.899 247 S HN 0.510 nan 8.310 nan 0.000 0.497 248 V N 4.413 124.357 119.914 0.049 0.000 2.686 248 V HA 0.342 4.462 4.120 -0.001 0.000 0.306 248 V C -0.121 176.011 176.094 0.064 0.000 1.065 248 V CA -0.789 61.558 62.300 0.078 0.000 0.894 248 V CB 1.632 33.535 31.823 0.134 0.000 1.004 248 V HN 0.744 nan 8.190 nan 0.000 0.424 249 L N 4.175 125.429 121.223 0.053 0.000 2.464 249 L HA 0.360 4.699 4.340 -0.001 0.000 0.264 249 L C 2.056 178.958 176.870 0.052 0.000 1.199 249 L CA -0.222 54.646 54.840 0.046 0.000 0.818 249 L CB 0.418 42.501 42.059 0.039 0.000 1.102 249 L HN 0.856 nan 8.230 nan 0.000 0.473 250 R N 1.209 121.735 120.500 0.045 0.000 2.120 250 R HA -0.108 4.232 4.340 -0.001 0.000 0.234 250 R C 1.537 177.867 176.300 0.050 0.000 1.123 250 R CA 1.559 57.684 56.100 0.043 0.000 0.975 250 R CB -0.670 29.648 30.300 0.029 0.000 0.866 250 R HN 0.840 nan 8.270 nan 0.000 0.446 251 G N 0.610 109.444 108.800 0.056 0.000 2.679 251 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.212 251 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.212 251 G C 1.127 176.130 174.900 0.172 0.000 1.137 251 G CA 0.118 45.268 45.100 0.084 0.000 0.787 251 G HN 0.161 nan 8.290 nan 0.000 0.534 252 K N -0.462 120.007 120.400 0.115 0.000 2.373 252 K HA 0.272 4.592 4.320 -0.001 0.000 0.200 252 K C 1.872 178.473 176.600 0.003 0.000 1.054 252 K CA -0.409 55.912 56.287 0.056 0.000 1.065 252 K CB 0.217 32.726 32.500 0.016 0.000 0.886 252 K HN 0.278 nan 8.250 nan 0.000 0.546 253 L N 2.014 123.269 121.223 0.053 0.000 2.012 253 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 253 L C 2.333 179.215 176.870 0.020 0.000 1.073 253 L CA 1.988 56.853 54.840 0.042 0.000 0.748 253 L CB -0.325 41.768 42.059 0.057 0.000 0.891 253 L HN 0.226 nan 8.230 nan 0.000 0.431 254 Q N -1.308 118.521 119.800 0.048 0.000 2.170 254 Q HA -0.227 4.113 4.340 -0.001 0.000 0.203 254 Q C 2.195 178.209 176.000 0.023 0.000 0.976 254 Q CA 1.604 57.427 55.803 0.034 0.000 0.858 254 Q CB -0.190 28.543 28.738 -0.009 0.000 0.907 254 Q HN 0.500 nan 8.270 nan 0.000 0.433 255 L N -0.189 120.866 121.223 -0.281 0.000 2.083 255 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 255 L C 2.007 178.694 176.870 -0.306 0.000 1.083 255 L CA 1.336 55.803 54.840 -0.622 0.000 0.752 255 L CB -0.487 40.895 42.059 -1.128 0.000 0.899 255 L HN 0.042 nan 8.230 nan 0.000 0.433 256 V N -0.161 119.610 119.914 -0.237 0.000 2.261 256 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 256 V C 2.597 178.586 176.094 -0.175 0.000 1.047 256 V CA 1.838 63.960 62.300 -0.296 0.000 1.015 256 V CB -1.635 30.023 31.823 -0.275 0.000 0.642 256 V HN 0.585 nan 8.190 nan 0.000 0.446 257 G N -0.500 108.289 108.800 -0.019 0.000 2.432 257 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.219 257 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.219 257 G C 1.652 176.659 174.900 0.179 0.000 1.135 257 G CA 1.491 46.659 45.100 0.114 0.000 0.767 257 G HN 0.498 nan 8.290 nan 0.000 0.550 258 T N 1.599 116.276 114.554 0.204 0.000 2.777 258 T HA 0.066 4.415 4.350 -0.001 0.000 0.266 258 T C 2.796 177.461 174.700 -0.058 0.000 1.040 258 T CA 1.311 63.542 62.100 0.219 0.000 1.141 258 T CB -0.296 68.744 68.868 0.287 0.000 0.868 258 T HN 0.345 nan 8.240 nan 0.000 0.444 259 A N 1.242 123.986 122.820 -0.127 0.000 2.015 259 A HA 0.297 4.617 4.320 -0.001 0.000 0.219 259 A C 2.540 180.004 177.584 -0.201 0.000 1.163 259 A CA 1.527 53.434 52.037 -0.217 0.000 0.646 259 A CB -0.815 18.041 19.000 -0.240 0.000 0.806 259 A HN 0.502 nan 8.150 nan 0.000 0.448 260 A N -1.468 121.281 122.820 -0.118 0.000 1.970 260 A HA 0.085 4.405 4.320 -0.001 0.000 0.216 260 A C 2.048 179.651 177.584 0.031 0.000 1.170 260 A CA 1.769 53.813 52.037 0.011 0.000 0.645 260 A CB -0.365 18.670 19.000 0.059 0.000 0.816 260 A HN 0.438 nan 8.150 nan 0.000 0.447 261 M N -0.664 118.909 119.600 -0.043 0.000 2.132 261 M HA -0.011 4.469 4.480 -0.001 0.000 0.263 261 M C 1.844 178.019 176.300 -0.208 0.000 1.065 261 M CA 1.186 56.475 55.300 -0.018 0.000 1.122 261 M CB -0.709 31.970 32.600 0.132 0.000 1.365 261 M HN 0.345 nan 8.290 nan 0.000 0.411 262 L N -0.081 120.733 121.223 -0.682 0.000 2.013 262 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 262 L C 2.076 178.778 176.870 -0.279 0.000 1.073 262 L CA 2.021 56.334 54.840 -0.878 0.000 0.753 262 L CB -0.982 40.566 42.059 -0.850 0.000 0.890 262 L HN 0.400 nan 8.230 nan 0.000 0.432 263 L N -0.955 120.179 121.223 -0.148 0.000 2.056 263 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 263 L C 2.640 179.615 176.870 0.174 0.000 1.078 263 L CA 1.119 55.949 54.840 -0.017 0.000 0.749 263 L CB -0.888 41.108 42.059 -0.105 0.000 0.901 263 L HN 0.353 nan 8.230 nan 0.000 0.433 264 A N -0.605 122.364 122.820 0.247 0.000 1.933 264 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 264 A C 2.497 180.208 177.584 0.211 0.000 1.175 264 A CA 2.119 54.304 52.037 0.246 0.000 0.628 264 A CB -0.544 18.477 19.000 0.035 0.000 0.814 264 A HN 0.395 nan 8.150 nan 0.000 0.444 265 S N -0.236 115.559 115.700 0.158 0.000 2.355 265 S HA -0.121 4.349 4.470 -0.001 0.000 0.222 265 S C 1.939 176.630 174.600 0.151 0.000 1.031 265 S CA 1.521 59.824 58.200 0.171 0.000 0.993 265 S CB -0.227 63.118 63.200 0.241 0.000 0.859 265 S HN 0.632 nan 8.310 nan 0.000 0.453 266 K N 0.328 120.805 120.400 0.128 0.000 2.097 266 K HA -0.050 4.270 4.320 -0.001 0.000 0.206 266 K C 1.837 178.508 176.600 0.119 0.000 1.049 266 K CA 1.213 57.559 56.287 0.099 0.000 0.933 266 K CB -0.298 32.242 32.500 0.066 0.000 0.717 266 K HN 0.283 nan 8.250 nan 0.000 0.442 267 F N 1.676 121.657 119.950 0.051 0.000 2.102 267 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 267 F C 2.259 178.086 175.800 0.045 0.000 1.105 267 F CA 1.800 59.837 58.000 0.062 0.000 1.239 267 F CB 0.193 39.264 39.000 0.118 0.000 0.991 267 F HN -0.020 nan 8.300 nan 0.000 0.474 268 E N -0.463 119.872 120.200 0.224 0.000 2.364 268 E HA 0.055 4.405 4.350 -0.001 0.000 0.203 268 E C 0.113 176.745 176.600 0.054 0.000 0.888 268 E CA 0.067 56.564 56.400 0.160 0.000 0.989 268 E CB 0.054 29.910 29.700 0.259 0.000 0.985 268 E HN 0.147 nan 8.360 nan 0.000 0.499 269 E N 0.806 121.042 120.200 0.060 0.000 2.283 269 E HA 0.112 4.461 4.350 -0.001 0.000 0.278 269 E C 1.182 177.751 176.600 -0.052 0.000 1.027 269 E CA -0.122 56.299 56.400 0.035 0.000 0.843 269 E CB 1.270 31.021 29.700 0.086 0.000 1.062 269 E HN 0.231 nan 8.360 nan 0.000 0.401 270 I N 1.393 121.886 120.570 -0.129 0.000 2.127 270 I HA -0.279 3.891 4.170 -0.001 0.000 0.241 270 I C 0.461 176.302 176.117 -0.461 0.000 1.075 270 I CA 1.494 62.567 61.300 -0.379 0.000 1.334 270 I CB -0.140 37.513 38.000 -0.579 0.000 1.040 270 I HN 0.418 nan 8.210 nan 0.000 0.405 271 Y N 1.950 122.267 120.300 0.028 0.000 2.915 271 Y HA 0.368 4.918 4.550 -0.000 0.000 0.350 271 Y C -2.124 173.799 175.900 0.039 0.000 1.061 271 Y CA -3.040 55.078 58.100 0.029 0.000 1.179 271 Y CB -0.661 37.814 38.460 0.025 0.000 1.180 271 Y HN 0.050 nan 8.280 nan 0.000 0.605 272 P HA 0.146 nan 4.420 nan 0.000 0.272 272 P C -2.561 174.807 177.300 0.113 0.000 1.223 272 P CA -1.280 61.903 63.100 0.137 0.000 0.784 272 P CB 0.630 32.412 31.700 0.137 0.000 0.923 273 P HA 0.043 nan 4.420 nan 0.000 0.268 273 P C 0.382 177.723 177.300 0.068 0.000 1.205 273 P CA 0.102 63.130 63.100 -0.120 0.000 0.771 273 P CB 0.311 31.601 31.700 -0.683 0.000 0.858 274 E N 1.402 121.626 120.200 0.039 0.000 2.416 274 E HA 0.023 4.373 4.350 -0.001 0.000 0.254 274 E C 0.400 177.115 176.600 0.192 0.000 1.241 274 E CA -0.727 55.737 56.400 0.107 0.000 0.969 274 E CB 0.184 29.924 29.700 0.067 0.000 0.999 274 E HN 0.047 nan 8.360 nan 0.000 0.481 275 V N 0.964 120.991 119.914 0.188 0.000 2.307 275 V HA -0.269 3.851 4.120 -0.001 0.000 0.245 275 V C 2.480 178.703 176.094 0.216 0.000 1.045 275 V CA 2.355 64.796 62.300 0.235 0.000 1.024 275 V CB -1.218 30.684 31.823 0.133 0.000 0.651 275 V HN 0.848 nan 8.190 nan 0.000 0.449 276 A N -0.173 122.730 122.820 0.138 0.000 1.958 276 A HA -0.338 3.982 4.320 -0.001 0.000 0.221 276 A C 2.152 179.822 177.584 0.143 0.000 1.178 276 A CA 2.420 54.531 52.037 0.125 0.000 0.642 276 A CB -0.538 18.510 19.000 0.079 0.000 0.816 276 A HN 0.647 nan 8.150 nan 0.000 0.453 277 E N -1.413 118.829 120.200 0.071 0.000 2.072 277 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 277 E C 1.544 178.141 176.600 -0.004 0.000 0.985 277 E CA 1.155 57.556 56.400 0.002 0.000 0.801 277 E CB -0.250 29.298 29.700 -0.254 0.000 0.750 277 E HN 0.701 nan 8.360 nan 0.000 0.452 278 F N -0.123 119.852 119.950 0.041 0.000 2.365 278 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 278 F C 2.007 177.915 175.800 0.181 0.000 1.090 278 F CA 0.557 58.610 58.000 0.087 0.000 1.408 278 F CB -0.124 38.900 39.000 0.041 0.000 1.060 278 F HN -0.073 nan 8.300 nan 0.000 0.534 279 V N -1.360 118.755 119.914 0.335 0.000 2.591 279 V HA -0.268 3.852 4.120 -0.001 0.000 0.249 279 V C 1.984 178.242 176.094 0.273 0.000 1.053 279 V CA 1.320 63.788 62.300 0.280 0.000 1.068 279 V CB -0.937 31.017 31.823 0.219 0.000 0.689 279 V HN 0.355 nan 8.190 nan 0.000 0.462 280 Y N 2.109 122.505 120.300 0.160 0.000 2.181 280 Y HA -0.219 4.331 4.550 -0.001 0.000 0.288 280 Y C 2.278 178.287 175.900 0.182 0.000 1.146 280 Y CA 2.060 60.246 58.100 0.143 0.000 1.164 280 Y CB -0.320 38.217 38.460 0.128 0.000 0.982 280 Y HN 0.375 nan 8.280 nan 0.000 0.515 281 I N -1.395 119.273 120.570 0.163 0.000 2.454 281 I HA -0.146 4.024 4.170 -0.001 0.000 0.254 281 I C 1.670 177.954 176.117 0.278 0.000 1.156 281 I CA 1.721 63.128 61.300 0.178 0.000 1.433 281 I CB -1.192 37.015 38.000 0.346 0.000 1.082 281 I HN 0.288 nan 8.210 nan 0.000 0.432 282 T N -1.989 112.710 114.554 0.241 0.000 3.272 282 T HA 0.057 4.406 4.350 -0.001 0.000 0.250 282 T C 0.706 175.361 174.700 -0.076 0.000 1.082 282 T CA 0.181 62.334 62.100 0.089 0.000 0.968 282 T CB -0.782 68.172 68.868 0.143 0.000 1.015 282 T HN 0.455 nan 8.240 nan 0.000 0.563 283 D N 2.490 122.831 120.400 -0.098 0.000 2.706 283 D HA -0.203 4.436 4.640 -0.001 0.000 0.230 283 D C -0.378 175.868 176.300 -0.090 0.000 1.184 283 D CA 1.111 55.033 54.000 -0.130 0.000 0.628 283 D CB -2.094 38.630 40.800 -0.126 0.000 1.019 283 D HN 0.683 nan 8.370 nan 0.000 0.415 284 D N -1.729 118.647 120.400 -0.040 0.000 2.751 284 D HA -0.208 4.432 4.640 -0.001 0.000 0.233 284 D C 1.114 177.355 176.300 -0.099 0.000 1.149 284 D CA 1.387 55.377 54.000 -0.016 0.000 0.682 284 D CB -1.359 39.452 40.800 0.019 0.000 1.068 284 D HN 0.489 nan 8.370 nan 0.000 0.429 285 T N -1.845 112.569 114.554 -0.233 0.000 2.857 285 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 285 T C 0.669 175.078 174.700 -0.484 0.000 1.048 285 T CA 1.073 62.898 62.100 -0.459 0.000 1.139 285 T CB 0.009 68.414 68.868 -0.772 0.000 0.874 285 T HN 0.311 nan 8.240 nan 0.000 0.455 286 Y N 1.278 121.585 120.300 0.011 0.000 2.509 286 Y HA 0.508 5.058 4.550 -0.000 0.000 0.341 286 Y C 0.710 176.632 175.900 0.038 0.000 1.038 286 Y CA -2.045 56.067 58.100 0.020 0.000 1.089 286 Y CB 0.663 39.135 38.460 0.020 0.000 1.241 286 Y HN -0.097 nan 8.280 nan 0.000 0.468 287 T N -2.237 112.439 114.554 0.204 0.000 2.913 287 T HA 0.223 4.572 4.350 -0.001 0.000 0.287 287 T C 1.057 175.831 174.700 0.123 0.000 1.008 287 T CA -0.883 61.295 62.100 0.129 0.000 1.067 287 T CB 1.379 70.302 68.868 0.092 0.000 0.996 287 T HN 0.808 nan 8.240 nan 0.000 0.513 288 K N 0.827 121.290 120.400 0.104 0.000 2.160 288 K HA -0.167 4.153 4.320 -0.001 0.000 0.206 288 K C 2.168 178.805 176.600 0.062 0.000 1.047 288 K CA 1.331 57.673 56.287 0.092 0.000 0.930 288 K CB -0.109 32.442 32.500 0.085 0.000 0.720 288 K HN 0.669 nan 8.250 nan 0.000 0.450 289 K N 0.454 120.885 120.400 0.052 0.000 2.148 289 K HA -0.164 4.156 4.320 -0.001 0.000 0.204 289 K C 2.027 178.639 176.600 0.019 0.000 1.050 289 K CA 1.396 57.701 56.287 0.030 0.000 0.942 289 K CB 0.105 32.621 32.500 0.026 0.000 0.724 289 K HN 0.283 nan 8.250 nan 0.000 0.446 290 Q N -0.162 119.656 119.800 0.030 0.000 2.083 290 Q HA -0.098 4.241 4.340 -0.001 0.000 0.198 290 Q C 2.056 178.032 176.000 -0.041 0.000 0.969 290 Q CA 1.188 56.991 55.803 0.000 0.000 0.838 290 Q CB 0.175 28.930 28.738 0.029 0.000 0.900 290 Q HN 0.096 nan 8.270 nan 0.000 0.436 291 V N 0.860 120.768 119.914 -0.009 0.000 2.295 291 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 291 V C 2.131 178.196 176.094 -0.049 0.000 1.049 291 V CA 1.214 63.493 62.300 -0.035 0.000 1.024 291 V CB -0.435 31.407 31.823 0.032 0.000 0.648 291 V HN 0.342 nan 8.190 nan 0.000 0.447 292 L N -0.128 121.086 121.223 -0.015 0.000 2.017 292 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 292 L C 2.601 179.469 176.870 -0.005 0.000 1.073 292 L CA 1.893 56.727 54.840 -0.009 0.000 0.745 292 L CB -1.413 40.653 42.059 0.011 0.000 0.894 292 L HN 0.317 nan 8.230 nan 0.000 0.432 293 R N -1.405 119.085 120.500 -0.016 0.000 2.092 293 R HA -0.186 4.154 4.340 -0.001 0.000 0.231 293 R C 2.116 178.413 176.300 -0.005 0.000 1.119 293 R CA 1.289 57.380 56.100 -0.014 0.000 0.970 293 R CB -0.315 29.967 30.300 -0.030 0.000 0.864 293 R HN 0.212 nan 8.270 nan 0.000 0.440 294 M N 1.234 120.800 119.600 -0.057 0.000 2.175 294 M HA -0.141 4.339 4.480 -0.001 0.000 0.264 294 M C 1.940 178.164 176.300 -0.126 0.000 1.063 294 M CA 1.644 56.879 55.300 -0.109 0.000 1.119 294 M CB -0.188 32.299 32.600 -0.189 0.000 1.377 294 M HN 0.061 nan 8.290 nan 0.000 0.415 295 E N -1.312 118.824 120.200 -0.108 0.000 2.049 295 E HA -0.328 4.022 4.350 -0.001 0.000 0.198 295 E C 2.022 178.552 176.600 -0.116 0.000 1.007 295 E CA 1.991 58.310 56.400 -0.134 0.000 0.809 295 E CB -0.362 29.275 29.700 -0.105 0.000 0.749 295 E HN 0.747 nan 8.360 nan 0.000 0.450 296 H N -0.420 118.578 119.070 -0.119 0.000 2.319 296 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 296 H C 2.048 177.324 175.328 -0.088 0.000 1.092 296 H CA 1.860 57.852 56.048 -0.092 0.000 1.302 296 H CB -0.136 29.605 29.762 -0.036 0.000 1.373 296 H HN 0.221 nan 8.280 nan 0.000 0.497 297 L N -0.172 121.107 121.223 0.095 0.000 2.046 297 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 297 L C 2.263 179.184 176.870 0.086 0.000 1.077 297 L CA 1.244 56.144 54.840 0.101 0.000 0.747 297 L CB -0.665 41.475 42.059 0.135 0.000 0.896 297 L HN 0.215 nan 8.230 nan 0.000 0.432 298 V N -0.309 119.573 119.914 -0.052 0.000 2.287 298 V HA -0.335 3.785 4.120 -0.001 0.000 0.248 298 V C 2.584 178.576 176.094 -0.169 0.000 1.053 298 V CA 2.147 64.381 62.300 -0.110 0.000 1.027 298 V CB -0.638 30.987 31.823 -0.330 0.000 0.646 298 V HN 0.443 nan 8.190 nan 0.000 0.447 299 L N -0.132 120.881 121.223 -0.349 0.000 2.079 299 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 299 L C 2.681 179.311 176.870 -0.400 0.000 1.081 299 L CA 1.783 56.251 54.840 -0.621 0.000 0.752 299 L CB -0.672 40.742 42.059 -1.075 0.000 0.896 299 L HN 0.299 nan 8.230 nan 0.000 0.433 300 K N 0.350 120.628 120.400 -0.204 0.000 2.025 300 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 300 K C 2.000 178.586 176.600 -0.023 0.000 1.049 300 K CA 1.531 57.788 56.287 -0.050 0.000 0.933 300 K CB -0.112 32.396 32.500 0.014 0.000 0.714 300 K HN 0.153 nan 8.250 nan 0.000 0.438 301 V N 1.847 121.758 119.914 -0.005 0.000 2.343 301 V HA -0.206 3.913 4.120 -0.001 0.000 0.247 301 V C 2.233 178.307 176.094 -0.033 0.000 1.051 301 V CA 1.411 63.698 62.300 -0.023 0.000 1.036 301 V CB -0.287 31.517 31.823 -0.032 0.000 0.654 301 V HN 0.268 nan 8.190 nan 0.000 0.451 302 L N 0.155 121.349 121.223 -0.048 0.000 2.591 302 L HA 0.363 4.703 4.340 -0.001 0.000 0.228 302 L C 1.401 178.238 176.870 -0.055 0.000 1.133 302 L CA 0.467 55.263 54.840 -0.074 0.000 0.880 302 L CB -0.605 41.360 42.059 -0.155 0.000 1.033 302 L HN 0.360 nan 8.230 nan 0.000 0.450 303 A N -0.074 122.734 122.820 -0.020 0.000 2.704 303 A HA -0.292 4.027 4.320 -0.001 0.000 0.299 303 A C 0.676 178.381 177.584 0.201 0.000 1.507 303 A CA 0.799 52.889 52.037 0.089 0.000 0.776 303 A CB -2.488 16.549 19.000 0.062 0.000 1.027 303 A HN 0.545 nan 8.150 nan 0.000 0.475 304 F N -2.354 117.539 119.950 -0.094 0.000 3.069 304 F HA -0.218 4.309 4.527 -0.001 0.000 0.285 304 F C 0.298 176.051 175.800 -0.079 0.000 0.827 304 F CA 1.416 59.359 58.000 -0.095 0.000 1.108 304 F CB -1.119 37.844 39.000 -0.062 0.000 1.252 304 F HN 0.534 nan 8.300 nan 0.000 0.483 305 D N 1.702 122.112 120.400 0.018 0.000 2.564 305 D HA 0.309 4.949 4.640 -0.001 0.000 0.226 305 D C 1.177 177.426 176.300 -0.085 0.000 1.149 305 D CA -0.060 53.945 54.000 0.009 0.000 0.994 305 D CB 0.317 41.128 40.800 0.019 0.000 1.029 305 D HN 0.337 nan 8.370 nan 0.000 0.517 306 L N 0.258 121.406 121.223 -0.125 0.000 2.585 306 L HA 0.197 4.537 4.340 -0.001 0.000 0.226 306 L C 1.216 177.856 176.870 -0.383 0.000 1.113 306 L CA 0.061 54.708 54.840 -0.321 0.000 0.876 306 L CB 0.339 42.141 42.059 -0.427 0.000 1.072 306 L HN 0.142 nan 8.230 nan 0.000 0.468 307 A N 1.246 123.956 122.820 -0.182 0.000 3.091 307 A HA 0.585 4.905 4.320 -0.001 0.000 0.264 307 A C 0.524 178.091 177.584 -0.030 0.000 1.673 307 A CA -0.181 51.795 52.037 -0.102 0.000 1.362 307 A CB -0.528 18.621 19.000 0.249 0.000 1.137 307 A HN 0.188 nan 8.150 nan 0.000 0.617 308 A N 2.516 125.288 122.820 -0.081 0.000 2.290 308 A HA 0.713 5.033 4.320 -0.001 0.000 0.310 308 A C -2.658 174.901 177.584 -0.041 0.000 1.202 308 A CA -1.731 50.290 52.037 -0.026 0.000 0.837 308 A CB 0.204 19.212 19.000 0.014 0.000 1.139 308 A HN 0.437 nan 8.150 nan 0.000 0.509 309 P HA 0.243 nan 4.420 nan 0.000 0.268 309 P C -0.036 177.267 177.300 0.006 0.000 1.205 309 P CA 0.369 63.441 63.100 -0.047 0.000 0.771 309 P CB 0.790 32.498 31.700 0.014 0.000 0.858 310 T N -1.269 113.261 114.554 -0.040 0.000 2.916 310 T HA 0.396 4.745 4.350 -0.001 0.000 0.292 310 T C 1.220 175.925 174.700 0.007 0.000 1.055 310 T CA -0.864 61.225 62.100 -0.018 0.000 1.009 310 T CB 0.834 69.634 68.868 -0.114 0.000 1.118 310 T HN 0.375 nan 8.240 nan 0.000 0.497 311 I N 0.367 120.941 120.570 0.006 0.000 2.399 311 I HA -0.169 4.001 4.170 -0.001 0.000 0.254 311 I C 1.987 178.005 176.117 -0.165 0.000 1.146 311 I CA 1.914 63.218 61.300 0.007 0.000 1.412 311 I CB -0.592 37.414 38.000 0.009 0.000 1.076 311 I HN 0.712 nan 8.210 nan 0.000 0.432 312 N N 0.915 119.371 118.700 -0.406 0.000 2.120 312 N HA -0.232 4.507 4.740 -0.001 0.000 0.188 312 N C 1.990 177.327 175.510 -0.288 0.000 1.024 312 N CA 1.775 54.594 53.050 -0.386 0.000 0.852 312 N CB -0.174 38.030 38.487 -0.472 0.000 1.003 312 N HN 0.563 nan 8.380 nan 0.000 0.424 313 Q N -1.404 118.224 119.800 -0.287 0.000 2.167 313 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 313 Q C 1.360 177.076 176.000 -0.473 0.000 0.970 313 Q CA 1.070 56.665 55.803 -0.347 0.000 0.855 313 Q CB -0.051 28.452 28.738 -0.391 0.000 0.911 313 Q HN 0.426 nan 8.270 nan 0.000 0.438 314 F N 0.315 120.047 119.950 -0.364 0.000 2.118 314 F HA -0.117 4.409 4.527 -0.001 0.000 0.293 314 F C 2.055 177.221 175.800 -1.057 0.000 1.102 314 F CA 0.770 58.380 58.000 -0.650 0.000 1.247 314 F CB -0.535 38.113 39.000 -0.587 0.000 1.017 314 F HN -0.023 nan 8.300 nan 0.000 0.475 315 L N -0.571 120.258 121.223 -0.656 0.000 2.010 315 L HA -0.351 3.988 4.340 -0.001 0.000 0.219 315 L C 2.534 178.653 176.870 -1.252 0.000 1.077 315 L CA 2.130 56.448 54.840 -0.869 0.000 0.773 315 L CB -1.073 40.606 42.059 -0.632 0.000 0.892 315 L HN 0.224 nan 8.230 nan 0.000 0.436 316 T N -1.599 112.497 114.554 -0.764 0.000 2.915 316 T HA -0.206 4.143 4.350 -0.001 0.000 0.269 316 T C 1.823 176.382 174.700 -0.235 0.000 1.071 316 T CA 1.248 63.090 62.100 -0.430 0.000 1.132 316 T CB 0.027 68.812 68.868 -0.139 0.000 0.878 316 T HN 0.353 nan 8.240 nan 0.000 0.479 317 Q N -1.138 118.504 119.800 -0.263 0.000 2.269 317 Q HA -0.013 4.326 4.340 -0.001 0.000 0.201 317 Q C 1.583 177.648 176.000 0.108 0.000 0.946 317 Q CA 0.816 56.589 55.803 -0.051 0.000 0.877 317 Q CB 0.083 28.816 28.738 -0.008 0.000 0.963 317 Q HN 0.583 nan 8.270 nan 0.000 0.472 318 Y N -1.383 118.801 120.300 -0.193 0.000 2.395 318 Y HA -0.104 4.446 4.550 -0.001 0.000 0.293 318 Y C 1.670 177.406 175.900 -0.272 0.000 1.123 318 Y CA 0.136 58.050 58.100 -0.309 0.000 1.227 318 Y CB -0.287 37.846 38.460 -0.545 0.000 1.012 318 Y HN 0.121 nan 8.280 nan 0.000 0.552 319 F N -0.381 119.502 119.950 -0.112 0.000 2.293 319 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 319 F C 2.023 177.860 175.800 0.061 0.000 1.086 319 F CA 0.429 58.393 58.000 -0.060 0.000 1.375 319 F CB -1.231 37.765 39.000 -0.006 0.000 1.045 319 F HN 0.032 nan 8.300 nan 0.000 0.516 320 L N -0.880 120.492 121.223 0.248 0.000 2.362 320 L HA -0.177 4.163 4.340 -0.001 0.000 0.219 320 L C 1.827 178.702 176.870 0.008 0.000 1.134 320 L CA 0.912 55.804 54.840 0.087 0.000 0.807 320 L CB -0.719 41.321 42.059 -0.031 0.000 0.927 320 L HN 0.280 nan 8.230 nan 0.000 0.447 321 H N -0.570 118.552 119.070 0.086 0.000 2.533 321 H HA 0.126 4.682 4.556 -0.001 0.000 0.271 321 H C 0.466 175.863 175.328 0.115 0.000 1.000 321 H CA -0.109 55.980 56.048 0.069 0.000 1.149 321 H CB 0.341 30.117 29.762 0.023 0.000 1.375 321 H HN 0.452 nan 8.280 nan 0.000 0.582 322 Q N 1.438 121.386 119.800 0.248 0.000 2.332 322 Q HA 0.117 4.457 4.340 -0.001 0.000 0.263 322 Q C -0.156 175.906 176.000 0.103 0.000 0.979 322 Q CA 0.220 56.148 55.803 0.208 0.000 0.885 322 Q CB 0.835 29.704 28.738 0.217 0.000 1.218 322 Q HN 0.349 nan 8.270 nan 0.000 0.405 323 Q N 3.776 123.623 119.800 0.078 0.000 2.558 323 Q HA 0.332 4.672 4.340 -0.001 0.000 0.252 323 Q C -2.163 173.854 176.000 0.027 0.000 1.015 323 Q CA -1.480 54.347 55.803 0.040 0.000 0.720 323 Q CB 1.380 30.136 28.738 0.030 0.000 1.215 323 Q HN 0.513 nan 8.270 nan 0.000 0.500 324 P HA 0.470 nan 4.420 nan 0.000 0.314 324 P C -0.862 176.457 177.300 0.032 0.000 1.306 324 P CA -0.689 62.425 63.100 0.022 0.000 0.782 324 P CB 0.626 32.330 31.700 0.008 0.000 1.337 325 A N 0.927 123.761 122.820 0.025 0.000 2.511 325 A HA 0.286 4.605 4.320 -0.001 0.000 0.242 325 A C 0.257 177.833 177.584 -0.014 0.000 1.069 325 A CA 0.212 52.259 52.037 0.017 0.000 0.763 325 A CB -1.119 17.885 19.000 0.007 0.000 1.001 325 A HN 0.648 nan 8.150 nan 0.000 0.498 326 N N 0.749 119.429 118.700 -0.033 0.000 2.371 326 N HA 0.309 5.048 4.740 -0.001 0.000 0.291 326 N C -0.033 175.393 175.510 -0.141 0.000 1.053 326 N CA -0.313 52.693 53.050 -0.073 0.000 0.870 326 N CB 1.397 39.855 38.487 -0.049 0.000 1.503 326 N HN 0.572 nan 8.380 nan 0.000 0.485 327 C N 1.687 120.865 119.300 -0.203 0.000 2.791 327 C HA 0.422 4.882 4.460 -0.001 0.000 0.270 327 C C 1.774 176.532 174.990 -0.386 0.000 1.257 327 C CA -0.502 58.338 59.018 -0.297 0.000 1.699 327 C CB -1.055 26.504 27.740 -0.303 0.000 1.904 327 C HN 0.629 nan 8.230 nan 0.000 0.603 328 K N 1.963 122.199 120.400 -0.274 0.000 2.062 328 K HA 0.024 4.344 4.320 -0.001 0.000 0.205 328 K C 2.049 178.623 176.600 -0.043 0.000 1.051 328 K CA 1.288 57.489 56.287 -0.144 0.000 0.941 328 K CB -0.366 32.084 32.500 -0.082 0.000 0.719 328 K HN 0.396 nan 8.250 nan 0.000 0.440 329 V N 1.246 121.133 119.914 -0.045 0.000 2.244 329 V HA -0.238 3.882 4.120 -0.001 0.000 0.244 329 V C 1.907 178.028 176.094 0.044 0.000 1.042 329 V CA 1.789 64.105 62.300 0.026 0.000 1.006 329 V CB -0.413 31.436 31.823 0.043 0.000 0.641 329 V HN 0.360 nan 8.190 nan 0.000 0.446 330 E N 0.328 120.420 120.200 -0.181 0.000 2.086 330 E HA -0.251 4.099 4.350 -0.001 0.000 0.200 330 E C 2.368 178.985 176.600 0.028 0.000 1.012 330 E CA 1.933 58.026 56.400 -0.513 0.000 0.812 330 E CB -0.244 29.010 29.700 -0.744 0.000 0.743 330 E HN 0.543 nan 8.360 nan 0.000 0.453 331 S N 0.576 116.350 115.700 0.122 0.000 2.387 331 S HA -0.092 4.377 4.470 -0.001 0.000 0.226 331 S C 1.853 176.659 174.600 0.342 0.000 1.026 331 S CA 0.426 58.837 58.200 0.351 0.000 0.972 331 S CB -0.089 63.368 63.200 0.428 0.000 0.814 331 S HN 0.117 nan 8.310 nan 0.000 0.477 332 L N 2.016 123.365 121.223 0.210 0.000 2.056 332 L HA 0.109 4.449 4.340 -0.001 0.000 0.207 332 L C 2.355 179.328 176.870 0.172 0.000 1.078 332 L CA 1.610 56.544 54.840 0.155 0.000 0.749 332 L CB -1.010 41.103 42.059 0.090 0.000 0.901 332 L HN 0.242 nan 8.230 nan 0.000 0.433 333 A N -0.942 122.030 122.820 0.253 0.000 1.908 333 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 333 A C 2.319 180.042 177.584 0.233 0.000 1.181 333 A CA 2.224 54.447 52.037 0.310 0.000 0.627 333 A CB -0.643 18.726 19.000 0.616 0.000 0.818 333 A HN 0.492 nan 8.150 nan 0.000 0.445 334 M N -1.517 118.269 119.600 0.309 0.000 2.065 334 M HA -0.118 4.361 4.480 -0.001 0.000 0.259 334 M C 1.904 178.206 176.300 0.004 0.000 1.069 334 M CA 2.159 57.618 55.300 0.266 0.000 1.110 334 M CB -0.578 32.292 32.600 0.450 0.000 1.328 334 M HN 0.546 nan 8.290 nan 0.000 0.405 335 F N -0.053 119.621 119.950 -0.459 0.000 2.126 335 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 335 F C 1.582 177.056 175.800 -0.543 0.000 1.096 335 F CA 1.738 59.106 58.000 -1.054 0.000 1.255 335 F CB -0.422 37.902 39.000 -1.127 0.000 0.997 335 F HN 0.113 nan 8.300 nan 0.000 0.479 336 L N 0.111 121.030 121.223 -0.508 0.000 2.027 336 L HA -0.080 4.259 4.340 -0.001 0.000 0.206 336 L C 2.877 179.476 176.870 -0.451 0.000 1.074 336 L CA 1.414 55.913 54.840 -0.568 0.000 0.745 336 L CB -1.565 40.304 42.059 -0.316 0.000 0.898 336 L HN 0.332 nan 8.230 nan 0.000 0.433 337 G N -0.810 107.839 108.800 -0.252 0.000 2.408 337 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 337 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 337 G C 1.455 176.249 174.900 -0.177 0.000 1.150 337 G CA 0.634 45.632 45.100 -0.170 0.000 0.776 337 G HN 0.364 nan 8.290 nan 0.000 0.542 338 E N -0.104 119.983 120.200 -0.187 0.000 2.058 338 E HA -0.063 4.286 4.350 -0.001 0.000 0.194 338 E C 2.466 178.852 176.600 -0.357 0.000 0.997 338 E CA 0.630 56.885 56.400 -0.242 0.000 0.801 338 E CB -0.238 29.345 29.700 -0.196 0.000 0.746 338 E HN 0.402 nan 8.360 nan 0.000 0.450 339 L N 0.601 121.517 121.223 -0.511 0.000 2.187 339 L HA -0.193 4.147 4.340 -0.001 0.000 0.213 339 L C 2.499 179.102 176.870 -0.445 0.000 1.100 339 L CA 1.367 55.900 54.840 -0.512 0.000 0.765 339 L CB -0.380 41.281 42.059 -0.662 0.000 0.904 339 L HN 0.274 nan 8.230 nan 0.000 0.437 340 S N -0.675 114.683 115.700 -0.569 0.000 2.481 340 S HA -0.063 4.407 4.470 -0.001 0.000 0.231 340 S C 1.760 176.148 174.600 -0.353 0.000 0.996 340 S CA 0.413 58.093 58.200 -0.867 0.000 0.942 340 S CB -0.306 62.171 63.200 -1.205 0.000 0.768 340 S HN 0.427 nan 8.310 nan 0.000 0.520 341 L N 0.656 121.732 121.223 -0.245 0.000 2.240 341 L HA 0.072 4.412 4.340 -0.001 0.000 0.211 341 L C 2.329 179.164 176.870 -0.058 0.000 1.106 341 L CA 0.417 55.176 54.840 -0.134 0.000 0.793 341 L CB -0.493 41.439 42.059 -0.213 0.000 0.927 341 L HN 0.292 nan 8.230 nan 0.000 0.446 342 I N -0.395 120.129 120.570 -0.077 0.000 2.202 342 I HA -0.162 4.008 4.170 -0.001 0.000 0.242 342 I C 0.427 176.590 176.117 0.077 0.000 1.091 342 I CA 1.275 62.568 61.300 -0.011 0.000 1.368 342 I CB -0.692 37.258 38.000 -0.082 0.000 1.058 342 I HN 0.212 nan 8.210 nan 0.000 0.410 343 D N 1.832 122.314 120.400 0.137 0.000 2.456 343 D HA 0.340 4.980 4.640 -0.001 0.000 0.219 343 D C 1.257 177.678 176.300 0.202 0.000 1.126 343 D CA 0.053 54.178 54.000 0.208 0.000 0.890 343 D CB 1.718 42.695 40.800 0.295 0.000 1.025 343 D HN 0.062 nan 8.370 nan 0.000 0.511 344 A N 2.567 125.443 122.820 0.093 0.000 1.917 344 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 344 A C 1.146 178.722 177.584 -0.013 0.000 1.182 344 A CA 1.192 53.246 52.037 0.028 0.000 0.633 344 A CB 0.013 18.971 19.000 -0.070 0.000 0.819 344 A HN 0.402 nan 8.150 nan 0.000 0.448 345 D N -0.993 119.386 120.400 -0.036 0.000 2.317 345 D HA 0.339 4.979 4.640 -0.001 0.000 0.234 345 D C -2.064 174.164 176.300 -0.119 0.000 1.112 345 D CA -1.757 52.187 54.000 -0.093 0.000 0.840 345 D CB 1.559 42.310 40.800 -0.082 0.000 1.078 345 D HN 0.119 nan 8.370 nan 0.000 0.486 346 P HA 0.052 nan 4.420 nan 0.000 0.267 346 P C 0.693 177.824 177.300 -0.282 0.000 1.289 346 P CA 0.068 62.975 63.100 -0.321 0.000 0.866 346 P CB 0.124 31.619 31.700 -0.341 0.000 1.309 347 Y N -0.360 119.983 120.300 0.071 0.000 2.574 347 Y HA -0.058 4.492 4.550 -0.001 0.000 0.294 347 Y C 2.070 178.010 175.900 0.067 0.000 1.142 347 Y CA 0.392 58.584 58.100 0.152 0.000 1.314 347 Y CB -1.125 37.407 38.460 0.120 0.000 0.991 347 Y HN -0.142 nan 8.280 nan 0.000 0.555 348 L N 0.822 122.100 121.223 0.092 0.000 2.127 348 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 348 L C 2.206 179.065 176.870 -0.018 0.000 1.089 348 L CA 1.726 56.592 54.840 0.044 0.000 0.757 348 L CB -0.731 41.320 42.059 -0.013 0.000 0.899 348 L HN 0.305 nan 8.230 nan 0.000 0.434 349 K N -2.460 117.844 120.400 -0.160 0.000 2.444 349 K HA -0.037 4.282 4.320 -0.001 0.000 0.193 349 K C -0.621 175.782 176.600 -0.329 0.000 1.024 349 K CA 0.096 56.216 56.287 -0.279 0.000 1.077 349 K CB -0.028 32.232 32.500 -0.400 0.000 0.833 349 K HN 0.062 nan 8.250 nan 0.000 0.517 350 Y N 1.327 121.635 120.300 0.014 0.000 2.393 350 Y HA 0.353 4.903 4.550 -0.000 0.000 0.341 350 Y C 0.104 176.012 175.900 0.013 0.000 0.988 350 Y CA -1.420 56.683 58.100 0.005 0.000 1.078 350 Y CB 1.392 39.879 38.460 0.044 0.000 1.203 350 Y HN -0.151 nan 8.280 nan 0.000 0.453 351 L N 5.555 126.865 121.223 0.145 0.000 2.426 351 L HA 0.157 4.496 4.340 -0.001 0.000 0.271 351 L C -1.420 175.473 176.870 0.038 0.000 1.169 351 L CA -1.520 53.362 54.840 0.071 0.000 0.836 351 L CB 0.665 42.742 42.059 0.031 0.000 1.112 351 L HN 0.466 nan 8.230 nan 0.000 0.465 352 P HA -0.207 nan 4.420 nan 0.000 0.217 352 P C 1.559 178.813 177.300 -0.076 0.000 1.148 352 P CA 1.448 64.585 63.100 0.061 0.000 0.828 352 P CB 0.153 31.959 31.700 0.176 0.000 0.783 353 S N -1.565 113.889 115.700 -0.411 0.000 2.383 353 S HA -0.104 4.366 4.470 -0.001 0.000 0.227 353 S C 1.951 176.470 174.600 -0.135 0.000 1.026 353 S CA 1.355 59.084 58.200 -0.785 0.000 0.981 353 S CB -1.625 60.844 63.200 -1.217 0.000 0.818 353 S HN -0.017 nan 8.310 nan 0.000 0.472 354 V N 2.060 121.875 119.914 -0.164 0.000 2.379 354 V HA -0.023 4.096 4.120 -0.001 0.000 0.245 354 V C 2.447 178.410 176.094 -0.218 0.000 1.044 354 V CA 1.515 63.630 62.300 -0.307 0.000 1.036 354 V CB -0.744 30.869 31.823 -0.350 0.000 0.664 354 V HN 0.474 nan 8.190 nan 0.000 0.453 355 I N 0.671 121.172 120.570 -0.114 0.000 2.226 355 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 355 I C 2.704 178.805 176.117 -0.027 0.000 1.100 355 I CA 1.435 62.681 61.300 -0.090 0.000 1.374 355 I CB -0.615 37.366 38.000 -0.032 0.000 1.057 355 I HN 0.279 nan 8.210 nan 0.000 0.413 356 A N 0.935 123.787 122.820 0.052 0.000 1.883 356 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 356 A C 2.569 180.375 177.584 0.369 0.000 1.186 356 A CA 2.066 54.218 52.037 0.191 0.000 0.624 356 A CB -0.934 18.156 19.000 0.151 0.000 0.822 356 A HN 0.431 nan 8.150 nan 0.000 0.444 357 A N -0.132 122.862 122.820 0.289 0.000 1.865 357 A HA 0.109 4.428 4.320 -0.001 0.000 0.217 357 A C 2.571 180.004 177.584 -0.252 0.000 1.191 357 A CA 2.504 54.462 52.037 -0.132 0.000 0.623 357 A CB -1.245 17.458 19.000 -0.495 0.000 0.826 357 A HN 1.157 nan 8.150 nan 0.000 0.444 358 A N -0.179 122.493 122.820 -0.247 0.000 1.865 358 A HA 0.090 4.410 4.320 -0.001 0.000 0.217 358 A C 2.525 180.109 177.584 -0.001 0.000 1.191 358 A CA 2.475 54.398 52.037 -0.190 0.000 0.623 358 A CB -1.172 17.689 19.000 -0.231 0.000 0.826 358 A HN 1.221 nan 8.150 nan 0.000 0.444 359 A N -1.793 121.055 122.820 0.046 0.000 2.019 359 A HA -0.008 4.311 4.320 -0.001 0.000 0.219 359 A C 1.970 179.719 177.584 0.275 0.000 1.164 359 A CA 1.619 53.717 52.037 0.103 0.000 0.644 359 A CB -0.613 18.424 19.000 0.061 0.000 0.805 359 A HN 0.625 nan 8.150 nan 0.000 0.449 360 F N -0.034 120.051 119.950 0.225 0.000 2.128 360 F HA -0.045 4.482 4.527 -0.001 0.000 0.295 360 F C 2.146 178.154 175.800 0.347 0.000 1.100 360 F CA 1.728 59.949 58.000 0.369 0.000 1.260 360 F CB -0.842 38.489 39.000 0.553 0.000 1.009 360 F HN 0.491 nan 8.300 nan 0.000 0.476 361 H N -0.174 118.998 119.070 0.170 0.000 2.319 361 H HA -0.187 4.369 4.556 -0.001 0.000 0.299 361 H C 2.154 177.512 175.328 0.050 0.000 1.092 361 H CA 2.429 58.518 56.048 0.068 0.000 1.302 361 H CB -0.595 29.191 29.762 0.041 0.000 1.373 361 H HN 0.307 nan 8.280 nan 0.000 0.497 362 L N -0.024 121.212 121.223 0.021 0.000 2.083 362 L HA -0.086 4.253 4.340 -0.001 0.000 0.209 362 L C 2.516 179.410 176.870 0.041 0.000 1.083 362 L CA 1.716 56.557 54.840 0.003 0.000 0.752 362 L CB -0.783 41.316 42.059 0.066 0.000 0.899 362 L HN 0.470 nan 8.230 nan 0.000 0.433 363 A N -1.358 121.488 122.820 0.043 0.000 1.929 363 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 363 A C 2.155 179.742 177.584 0.006 0.000 1.176 363 A CA 1.439 53.513 52.037 0.060 0.000 0.628 363 A CB -0.712 18.372 19.000 0.139 0.000 0.816 363 A HN 0.361 nan 8.150 nan 0.000 0.444 364 L N -1.651 119.503 121.223 -0.115 0.000 1.994 364 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 364 L C 2.336 179.152 176.870 -0.090 0.000 1.071 364 L CA 2.229 56.963 54.840 -0.176 0.000 0.745 364 L CB -0.884 40.955 42.059 -0.368 0.000 0.892 364 L HN 0.549 nan 8.230 nan 0.000 0.431 365 Y N -0.175 119.975 120.300 -0.250 0.000 2.151 365 Y HA -0.354 4.195 4.550 -0.000 0.000 0.284 365 Y C 2.382 178.234 175.900 -0.080 0.000 1.166 365 Y CA 2.518 60.497 58.100 -0.203 0.000 1.163 365 Y CB -0.415 37.855 38.460 -0.316 0.000 0.974 365 Y HN 0.236 nan 8.280 nan 0.000 0.511 366 T N -0.836 113.824 114.554 0.177 0.000 2.812 366 T HA -0.133 4.217 4.350 -0.001 0.000 0.264 366 T C 1.931 176.659 174.700 0.047 0.000 1.042 366 T CA 1.533 63.735 62.100 0.169 0.000 1.140 366 T CB -0.578 68.439 68.868 0.249 0.000 0.870 366 T HN 0.191 nan 8.240 nan 0.000 0.445 367 V N 1.855 121.779 119.914 0.016 0.000 2.331 367 V HA -0.089 4.031 4.120 -0.001 0.000 0.242 367 V C 2.926 178.991 176.094 -0.047 0.000 1.034 367 V CA 2.029 64.323 62.300 -0.009 0.000 1.027 367 V CB -0.927 30.891 31.823 -0.009 0.000 0.667 367 V HN 0.694 nan 8.190 nan 0.000 0.457 368 T N -3.474 111.035 114.554 -0.075 0.000 3.045 368 T HA 0.391 4.741 4.350 -0.001 0.000 0.239 368 T C 1.595 176.213 174.700 -0.136 0.000 1.008 368 T CA 1.301 63.348 62.100 -0.087 0.000 1.143 368 T CB 0.840 69.664 68.868 -0.073 0.000 0.894 368 T HN 0.949 nan 8.240 nan 0.000 0.451 369 G N 0.771 109.444 108.800 -0.212 0.000 2.229 369 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.189 369 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.189 369 G C -0.035 174.728 174.900 -0.228 0.000 1.000 369 G CA -0.115 44.793 45.100 -0.321 0.000 0.663 369 G HN 0.693 nan 8.290 nan 0.000 0.493 370 Q N 0.626 120.346 119.800 -0.132 0.000 2.492 370 Q HA 0.569 4.908 4.340 -0.001 0.000 0.238 370 Q C 0.402 176.403 176.000 0.001 0.000 1.045 370 Q CA 0.700 56.470 55.803 -0.055 0.000 0.934 370 Q CB 1.200 29.909 28.738 -0.048 0.000 1.276 370 Q HN 0.275 nan 8.270 nan 0.000 0.521 371 S N 0.234 115.989 115.700 0.091 0.000 2.664 371 S HA 0.264 4.733 4.470 -0.001 0.000 0.304 371 S C -1.261 173.519 174.600 0.301 0.000 1.099 371 S CA -0.824 57.541 58.200 0.273 0.000 1.003 371 S CB 0.623 63.997 63.200 0.289 0.000 1.092 371 S HN 0.686 nan 8.310 nan 0.000 0.525 372 W N 4.537 126.032 121.300 0.324 0.000 2.703 372 W HA 0.129 4.789 4.660 -0.001 0.000 0.356 372 W C -2.609 173.957 176.519 0.079 0.000 1.361 372 W CA -1.052 56.386 57.345 0.154 0.000 1.322 372 W CB -0.268 29.208 29.460 0.025 0.000 1.402 372 W HN 0.468 nan 8.180 nan 0.000 0.579 373 P HA -0.106 nan 4.420 nan 0.000 0.267 373 P C 0.538 177.597 177.300 -0.401 0.000 1.200 373 P CA 0.439 63.360 63.100 -0.298 0.000 0.772 373 P CB 0.745 32.313 31.700 -0.221 0.000 0.855 374 E N 1.706 121.800 120.200 -0.177 0.000 2.150 374 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 374 E C 1.640 178.163 176.600 -0.129 0.000 0.985 374 E CA 1.830 58.159 56.400 -0.118 0.000 0.814 374 E CB -0.575 29.102 29.700 -0.039 0.000 0.752 374 E HN 0.438 nan 8.360 nan 0.000 0.466 375 S N -0.014 115.623 115.700 -0.104 0.000 2.399 375 S HA -0.144 4.326 4.470 -0.001 0.000 0.231 375 S C 1.959 176.459 174.600 -0.166 0.000 1.022 375 S CA 1.085 59.270 58.200 -0.026 0.000 0.983 375 S CB -0.458 62.839 63.200 0.160 0.000 0.803 375 S HN 0.323 nan 8.310 nan 0.000 0.480 376 L N 0.903 121.852 121.223 -0.458 0.000 2.492 376 L HA 0.104 4.443 4.340 -0.001 0.000 0.223 376 L C 2.237 178.903 176.870 -0.340 0.000 1.132 376 L CA 0.105 54.538 54.840 -0.679 0.000 0.850 376 L CB -0.282 40.996 42.059 -1.302 0.000 0.966 376 L HN 0.240 nan 8.230 nan 0.000 0.454 377 V N 0.427 120.214 119.914 -0.212 0.000 2.255 377 V HA -0.269 3.850 4.120 -0.001 0.000 0.243 377 V C 2.296 178.405 176.094 0.025 0.000 1.038 377 V CA 2.016 64.343 62.300 0.046 0.000 1.008 377 V CB -0.483 31.380 31.823 0.067 0.000 0.645 377 V HN 0.636 nan 8.190 nan 0.000 0.449 378 Q N 0.341 120.134 119.800 -0.013 0.000 2.444 378 Q HA -0.085 4.254 4.340 -0.001 0.000 0.206 378 Q C 1.969 177.959 176.000 -0.017 0.000 0.948 378 Q CA 1.135 56.936 55.803 -0.004 0.000 0.946 378 Q CB -0.211 28.529 28.738 0.003 0.000 1.027 378 Q HN 0.594 nan 8.270 nan 0.000 0.513 379 K N 1.226 121.597 120.400 -0.049 0.000 2.044 379 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 379 K C 1.970 178.539 176.600 -0.051 0.000 1.049 379 K CA 1.801 58.041 56.287 -0.079 0.000 0.945 379 K CB 0.072 32.482 32.500 -0.149 0.000 0.724 379 K HN 0.380 nan 8.250 nan 0.000 0.440 380 T N -3.781 110.744 114.554 -0.049 0.000 3.010 380 T HA 0.190 4.540 4.350 -0.001 0.000 0.252 380 T C 1.508 176.020 174.700 -0.314 0.000 1.047 380 T CA 0.868 62.903 62.100 -0.108 0.000 1.140 380 T CB 0.221 69.039 68.868 -0.083 0.000 0.885 380 T HN 0.404 nan 8.240 nan 0.000 0.464 381 G N 0.416 109.129 108.800 -0.145 0.000 2.176 381 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.232 381 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.232 381 G C -0.254 174.662 174.900 0.027 0.000 0.986 381 G CA -0.017 45.027 45.100 -0.094 0.000 0.643 381 G HN 0.577 nan 8.290 nan 0.000 0.522 382 Y N 2.001 122.370 120.300 0.116 0.000 2.308 382 Y HA 0.624 5.174 4.550 -0.001 0.000 0.329 382 Y C 1.088 177.063 175.900 0.124 0.000 1.111 382 Y CA -0.658 57.480 58.100 0.063 0.000 1.179 382 Y CB 1.374 39.821 38.460 -0.022 0.000 1.201 382 Y HN 0.358 nan 8.280 nan 0.000 0.483 383 T N -0.365 114.296 114.554 0.179 0.000 2.930 383 T HA 0.367 4.717 4.350 -0.001 0.000 0.290 383 T C 0.770 175.409 174.700 -0.101 0.000 1.052 383 T CA -0.937 61.222 62.100 0.099 0.000 1.017 383 T CB 1.086 70.006 68.868 0.087 0.000 1.137 383 T HN 0.302 nan 8.240 nan 0.000 0.511 384 L N 0.236 121.379 121.223 -0.133 0.000 2.137 384 L HA -0.086 4.253 4.340 -0.001 0.000 0.213 384 L C 2.550 179.309 176.870 -0.184 0.000 1.085 384 L CA 1.826 56.516 54.840 -0.251 0.000 0.760 384 L CB -1.687 40.241 42.059 -0.218 0.000 0.893 384 L HN 0.830 nan 8.230 nan 0.000 0.434 385 E N -0.093 120.045 120.200 -0.102 0.000 2.047 385 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 385 E C 2.193 178.741 176.600 -0.087 0.000 0.987 385 E CA 1.803 58.158 56.400 -0.076 0.000 0.799 385 E CB -0.088 29.592 29.700 -0.034 0.000 0.752 385 E HN 0.598 nan 8.360 nan 0.000 0.449 386 T N -1.680 112.825 114.554 -0.081 0.000 3.035 386 T HA -0.046 4.303 4.350 -0.001 0.000 0.268 386 T C 1.576 176.151 174.700 -0.207 0.000 1.109 386 T CA 0.747 62.791 62.100 -0.093 0.000 1.119 386 T CB -0.098 68.765 68.868 -0.008 0.000 0.900 386 T HN 0.097 nan 8.240 nan 0.000 0.503 387 L N -0.333 120.727 121.223 -0.271 0.000 2.640 387 L HA 0.387 4.727 4.340 -0.001 0.000 0.230 387 L C 2.514 179.211 176.870 -0.289 0.000 1.123 387 L CA -0.130 54.488 54.840 -0.370 0.000 0.900 387 L CB -0.134 41.609 42.059 -0.526 0.000 1.146 387 L HN 0.172 nan 8.230 nan 0.000 0.484 388 K N 1.571 121.849 120.400 -0.203 0.000 1.985 388 K HA -0.140 4.180 4.320 -0.001 0.000 0.210 388 K C -0.572 175.952 176.600 -0.126 0.000 1.047 388 K CA 1.557 57.751 56.287 -0.155 0.000 0.932 388 K CB -0.598 31.836 32.500 -0.110 0.000 0.716 388 K HN 0.108 nan 8.250 nan 0.000 0.439 389 P HA -0.136 nan 4.420 nan 0.000 0.217 389 P C 1.533 178.802 177.300 -0.051 0.000 1.150 389 P CA 0.973 64.065 63.100 -0.015 0.000 0.832 389 P CB -0.093 31.646 31.700 0.064 0.000 0.787 390 C N -1.098 118.048 119.300 -0.257 0.000 2.440 390 C HA -0.056 4.404 4.460 -0.001 0.000 0.278 390 C C 2.468 177.250 174.990 -0.345 0.000 1.295 390 C CA 0.464 59.050 59.018 -0.720 0.000 1.738 390 C CB -1.958 25.163 27.740 -1.031 0.000 1.987 390 C HN 0.088 nan 8.230 nan 0.000 0.492 391 L N 0.502 121.583 121.223 -0.236 0.000 2.141 391 L HA 0.054 4.393 4.340 -0.001 0.000 0.209 391 L C 2.261 179.107 176.870 -0.041 0.000 1.094 391 L CA 1.740 56.501 54.840 -0.132 0.000 0.763 391 L CB -0.618 41.349 42.059 -0.154 0.000 0.908 391 L HN 0.351 nan 8.230 nan 0.000 0.437 392 L N -1.165 120.028 121.223 -0.050 0.000 2.109 392 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 392 L C 2.194 179.098 176.870 0.057 0.000 1.086 392 L CA 0.992 55.835 54.840 0.006 0.000 0.760 392 L CB -0.632 41.417 42.059 -0.017 0.000 0.910 392 L HN 0.233 nan 8.230 nan 0.000 0.437 393 D N -0.052 120.362 120.400 0.023 0.000 2.097 393 D HA -0.184 4.455 4.640 -0.001 0.000 0.195 393 D C 2.098 178.473 176.300 0.125 0.000 0.989 393 D CA 1.160 55.178 54.000 0.030 0.000 0.827 393 D CB -0.025 40.755 40.800 -0.034 0.000 0.966 393 D HN 0.095 nan 8.370 nan 0.000 0.456 394 L N 0.376 121.695 121.223 0.160 0.000 2.046 394 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 394 L C 2.255 179.235 176.870 0.184 0.000 1.077 394 L CA 1.773 56.735 54.840 0.203 0.000 0.747 394 L CB -0.779 41.333 42.059 0.087 0.000 0.896 394 L HN 0.098 nan 8.230 nan 0.000 0.432 395 H N -1.451 117.672 119.070 0.089 0.000 2.352 395 H HA -0.157 4.398 4.556 -0.001 0.000 0.299 395 H C 2.200 177.601 175.328 0.122 0.000 1.097 395 H CA 1.880 57.998 56.048 0.117 0.000 1.311 395 H CB 0.187 29.978 29.762 0.048 0.000 1.377 395 H HN 0.330 nan 8.280 nan 0.000 0.504 396 Q N -0.199 119.666 119.800 0.108 0.000 2.002 396 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 396 Q C 2.435 178.468 176.000 0.054 0.000 0.988 396 Q CA 2.139 57.971 55.803 0.048 0.000 0.843 396 Q CB -0.867 27.916 28.738 0.074 0.000 0.908 396 Q HN 0.522 nan 8.270 nan 0.000 0.420 397 T N 0.917 115.543 114.554 0.120 0.000 2.685 397 T HA -0.205 4.144 4.350 -0.001 0.000 0.268 397 T C 1.572 176.355 174.700 0.137 0.000 1.034 397 T CA 1.575 63.758 62.100 0.139 0.000 1.149 397 T CB -0.443 68.533 68.868 0.180 0.000 0.860 397 T HN 0.270 nan 8.240 nan 0.000 0.449 398 Y N 1.381 121.654 120.300 -0.046 0.000 2.163 398 Y HA 0.027 4.577 4.550 -0.001 0.000 0.288 398 Y C 2.091 177.956 175.900 -0.059 0.000 1.136 398 Y CA 0.554 58.628 58.100 -0.043 0.000 1.147 398 Y CB -0.820 37.611 38.460 -0.047 0.000 0.987 398 Y HN 0.170 nan 8.280 nan 0.000 0.509 399 L N -0.446 120.687 121.223 -0.151 0.000 2.083 399 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 399 L C 1.963 178.781 176.870 -0.085 0.000 1.083 399 L CA 1.535 56.238 54.840 -0.229 0.000 0.752 399 L CB -0.270 41.640 42.059 -0.247 0.000 0.899 399 L HN 0.051 nan 8.230 nan 0.000 0.433 400 R N -1.013 119.485 120.500 -0.004 0.000 2.427 400 R HA 0.195 4.535 4.340 -0.001 0.000 0.262 400 R C 1.910 178.271 176.300 0.101 0.000 0.943 400 R CA 0.339 56.464 56.100 0.041 0.000 1.081 400 R CB 0.245 30.575 30.300 0.050 0.000 1.166 400 R HN 0.205 nan 8.270 nan 0.000 0.534 401 A N 2.290 125.178 122.820 0.115 0.000 1.940 401 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 401 A C -0.582 177.096 177.584 0.157 0.000 1.176 401 A CA 1.087 53.218 52.037 0.156 0.000 0.631 401 A CB -0.890 18.248 19.000 0.230 0.000 0.814 401 A HN 0.142 nan 8.150 nan 0.000 0.446 402 P HA -0.062 nan 4.420 nan 0.000 0.223 402 P C 0.892 178.247 177.300 0.093 0.000 1.151 402 P CA 1.030 64.189 63.100 0.097 0.000 0.787 402 P CB 0.060 31.794 31.700 0.057 0.000 0.788 403 Q N -2.483 117.372 119.800 0.092 0.000 2.392 403 Q HA 0.027 4.367 4.340 -0.001 0.000 0.203 403 Q C 0.729 176.777 176.000 0.080 0.000 0.917 403 Q CA 0.109 55.953 55.803 0.068 0.000 0.939 403 Q CB -0.615 28.145 28.738 0.037 0.000 1.063 403 Q HN 0.383 nan 8.270 nan 0.000 0.516 404 H N -0.172 118.921 119.070 0.039 0.000 2.928 404 H HA 0.110 4.666 4.556 -0.001 0.000 0.338 404 H C 0.887 176.238 175.328 0.039 0.000 1.047 404 H CA 0.622 56.693 56.048 0.039 0.000 1.435 404 H CB 1.214 31.003 29.762 0.044 0.000 1.428 404 H HN 0.241 nan 8.280 nan 0.000 0.590 405 A N 4.833 127.593 122.820 -0.100 0.000 1.978 405 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 405 A C 0.994 178.696 177.584 0.197 0.000 1.170 405 A CA 1.121 53.175 52.037 0.029 0.000 0.636 405 A CB -0.006 18.953 19.000 -0.068 0.000 0.810 405 A HN 0.669 nan 8.150 nan 0.000 0.448 406 Q N -0.863 119.225 119.800 0.481 0.000 2.241 406 Q HA 0.515 4.854 4.340 -0.001 0.000 0.254 406 Q C 0.136 176.246 176.000 0.184 0.000 0.917 406 Q CA 0.011 55.987 55.803 0.290 0.000 0.919 406 Q CB 1.502 30.378 28.738 0.231 0.000 1.237 406 Q HN 0.366 nan 8.270 nan 0.000 0.434 407 Q N 0.325 120.196 119.800 0.119 0.000 2.040 407 Q HA 0.199 4.539 4.340 -0.001 0.000 0.212 407 Q C 0.500 176.560 176.000 0.100 0.000 0.766 407 Q CA 0.105 55.972 55.803 0.107 0.000 0.967 407 Q CB 0.979 29.784 28.738 0.112 0.000 1.202 407 Q HN 0.562 nan 8.270 nan 0.000 0.446 408 S N 0.844 116.597 115.700 0.088 0.000 2.383 408 S HA 0.003 4.473 4.470 -0.001 0.000 0.227 408 S C 1.932 176.600 174.600 0.114 0.000 1.026 408 S CA 0.733 58.987 58.200 0.090 0.000 0.981 408 S CB 0.039 63.285 63.200 0.077 0.000 0.818 408 S HN 0.311 nan 8.310 nan 0.000 0.472 409 I N 1.306 121.940 120.570 0.108 0.000 2.163 409 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 409 I C 2.683 179.022 176.117 0.370 0.000 1.085 409 I CA 1.272 62.683 61.300 0.185 0.000 1.347 409 I CB -0.271 37.731 38.000 0.004 0.000 1.044 409 I HN 0.184 nan 8.210 nan 0.000 0.408 410 R N 0.420 121.117 120.500 0.328 0.000 2.091 410 R HA -0.168 4.172 4.340 -0.001 0.000 0.238 410 R C 2.294 178.724 176.300 0.217 0.000 1.136 410 R CA 1.263 57.566 56.100 0.340 0.000 0.959 410 R CB -0.252 30.204 30.300 0.261 0.000 0.856 410 R HN 0.332 nan 8.270 nan 0.000 0.437 411 E N 0.789 121.089 120.200 0.166 0.000 2.058 411 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 411 E C 1.826 178.496 176.600 0.116 0.000 0.997 411 E CA 1.209 57.679 56.400 0.117 0.000 0.801 411 E CB -0.153 29.602 29.700 0.092 0.000 0.746 411 E HN 0.310 nan 8.360 nan 0.000 0.450 412 K N -0.004 120.478 120.400 0.136 0.000 2.063 412 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 412 K C 1.314 177.922 176.600 0.014 0.000 1.048 412 K CA 1.234 57.558 56.287 0.062 0.000 0.928 412 K CB -0.141 32.367 32.500 0.013 0.000 0.713 412 K HN 0.100 nan 8.250 nan 0.000 0.442 413 Y N 0.554 120.870 120.300 0.027 0.000 2.495 413 Y HA 0.157 4.707 4.550 -0.001 0.000 0.293 413 Y C 1.160 177.059 175.900 -0.002 0.000 1.186 413 Y CA 0.118 58.215 58.100 -0.005 0.000 1.266 413 Y CB 0.565 38.964 38.460 -0.101 0.000 1.101 413 Y HN 0.007 nan 8.280 nan 0.000 0.517 414 K N -0.399 120.075 120.400 0.124 0.000 2.356 414 K HA -0.007 4.312 4.320 -0.001 0.000 0.195 414 K C 0.714 177.354 176.600 0.066 0.000 1.037 414 K CA -0.072 56.258 56.287 0.073 0.000 1.014 414 K CB 0.204 32.738 32.500 0.056 0.000 0.815 414 K HN 0.103 nan 8.250 nan 0.000 0.507 415 N N 0.861 119.610 118.700 0.083 0.000 2.416 415 N HA -0.070 4.670 4.740 -0.001 0.000 0.246 415 N C 0.936 176.436 175.510 -0.017 0.000 1.260 415 N CA 0.345 53.415 53.050 0.035 0.000 0.897 415 N CB 1.195 39.710 38.487 0.047 0.000 1.110 415 N HN 0.075 nan 8.380 nan 0.000 0.439 416 S N 2.906 118.557 115.700 -0.083 0.000 2.383 416 S HA -0.197 4.273 4.470 -0.001 0.000 0.229 416 S C 1.740 176.142 174.600 -0.329 0.000 1.030 416 S CA 1.167 59.273 58.200 -0.156 0.000 1.002 416 S CB -0.203 62.918 63.200 -0.133 0.000 0.829 416 S HN 0.732 nan 8.310 nan 0.000 0.467 417 K N 0.568 120.751 120.400 -0.361 0.000 2.107 417 K HA -0.195 4.125 4.320 -0.001 0.000 0.211 417 K C 0.660 176.813 176.600 -0.745 0.000 1.049 417 K CA 1.819 57.750 56.287 -0.593 0.000 0.927 417 K CB -0.286 31.785 32.500 -0.716 0.000 0.714 417 K HN 0.610 nan 8.250 nan 0.000 0.452 418 Y N -0.467 119.711 120.300 -0.203 0.000 2.658 418 Y HA 0.161 4.710 4.550 -0.001 0.000 0.276 418 Y C -0.328 175.656 175.900 0.140 0.000 1.167 418 Y CA -0.058 58.033 58.100 -0.015 0.000 1.230 418 Y CB -0.093 38.295 38.460 -0.119 0.000 1.144 418 Y HN 0.233 nan 8.280 nan 0.000 0.529 419 H N -1.728 117.382 119.070 0.068 0.000 3.141 419 H HA -0.198 4.357 4.556 -0.001 0.000 0.260 419 H C 1.727 177.089 175.328 0.056 0.000 1.132 419 H CA 0.759 56.836 56.048 0.048 0.000 1.171 419 H CB -1.584 28.206 29.762 0.046 0.000 1.274 419 H HN 0.524 nan 8.280 nan 0.000 0.329 420 G N -0.279 108.609 108.800 0.147 0.000 2.273 420 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.280 420 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.280 420 G C 1.106 176.043 174.900 0.061 0.000 1.047 420 G CA 1.021 46.176 45.100 0.092 0.000 0.869 420 G HN 1.169 nan 8.290 nan 0.000 0.502 421 V N -1.728 118.234 119.914 0.080 0.000 2.913 421 V HA -0.002 4.117 4.120 -0.001 0.000 0.260 421 V C 2.612 178.573 176.094 -0.221 0.000 1.098 421 V CA 2.391 64.685 62.300 -0.011 0.000 1.121 421 V CB -0.294 31.558 31.823 0.049 0.000 0.714 421 V HN 1.222 nan 8.190 nan 0.000 0.487 422 S N 0.249 115.726 115.700 -0.372 0.000 2.489 422 S HA 0.114 4.583 4.470 -0.001 0.000 0.228 422 S C 1.701 176.196 174.600 -0.175 0.000 0.995 422 S CA 1.014 58.860 58.200 -0.591 0.000 0.934 422 S CB -0.591 62.239 63.200 -0.617 0.000 0.771 422 S HN 0.598 nan 8.310 nan 0.000 0.522 423 L N 0.671 121.848 121.223 -0.077 0.000 2.492 423 L HA 0.305 4.645 4.340 -0.001 0.000 0.223 423 L C 0.881 177.750 176.870 -0.002 0.000 1.132 423 L CA 0.026 54.856 54.840 -0.018 0.000 0.850 423 L CB -0.371 41.689 42.059 0.002 0.000 0.966 423 L HN 0.267 nan 8.230 nan 0.000 0.454 424 L N -0.070 121.157 121.223 0.007 0.000 2.474 424 L HA -0.008 4.331 4.340 -0.001 0.000 0.259 424 L C 0.138 177.022 176.870 0.023 0.000 1.232 424 L CA 0.092 54.953 54.840 0.035 0.000 0.821 424 L CB 0.159 42.262 42.059 0.074 0.000 1.108 424 L HN 0.120 nan 8.230 nan 0.000 0.495 425 N N 0.523 119.228 118.700 0.009 0.000 2.438 425 N HA 0.295 5.035 4.740 -0.001 0.000 0.282 425 N C -2.471 172.983 175.510 -0.092 0.000 1.037 425 N CA -1.179 51.839 53.050 -0.053 0.000 0.942 425 N CB 0.990 39.459 38.487 -0.030 0.000 1.136 425 N HN 0.335 nan 8.380 nan 0.000 0.481 426 P HA 0.082 nan 4.420 nan 0.000 0.268 426 P C -2.548 174.709 177.300 -0.071 0.000 1.204 426 P CA -0.832 61.998 63.100 -0.450 0.000 0.768 426 P CB 0.008 31.235 31.700 -0.789 0.000 0.842 427 P HA 0.091 nan 4.420 nan 0.000 0.277 427 P C 0.577 178.011 177.300 0.222 0.000 1.354 427 P CA 0.026 63.256 63.100 0.216 0.000 0.891 427 P CB 0.606 32.538 31.700 0.385 0.000 1.058 428 E N 1.531 121.811 120.200 0.134 0.000 2.598 428 E HA -0.275 4.074 4.350 -0.001 0.000 0.250 428 E C 0.651 177.343 176.600 0.153 0.000 1.037 428 E CA 2.355 58.825 56.400 0.117 0.000 1.274 428 E CB -0.687 29.061 29.700 0.081 0.000 1.177 428 E HN 0.653 nan 8.360 nan 0.000 0.490 429 T N -3.252 111.356 114.554 0.090 0.000 2.901 429 T HA 0.575 4.925 4.350 -0.001 0.000 0.293 429 T C 0.729 175.331 174.700 -0.164 0.000 1.084 429 T CA -0.872 61.204 62.100 -0.040 0.000 1.008 429 T CB 1.594 70.457 68.868 -0.009 0.000 1.170 429 T HN 0.063 nan 8.240 nan 0.000 0.509 430 L N 0.144 121.156 121.223 -0.353 0.000 2.425 430 L HA 0.356 4.695 4.340 -0.001 0.000 0.215 430 L C 0.133 176.848 176.870 -0.257 0.000 1.065 430 L CA -0.333 54.199 54.840 -0.514 0.000 0.842 430 L CB -0.506 41.237 42.059 -0.528 0.000 1.033 430 L HN 0.855 nan 8.230 nan 0.000 0.474 431 N N 0.871 119.494 118.700 -0.129 0.000 3.734 431 N HA -0.131 4.608 4.740 -0.001 0.000 0.293 431 N C -1.177 174.322 175.510 -0.018 0.000 2.048 431 N CA 0.049 53.080 53.050 -0.032 0.000 2.515 431 N CB -0.447 38.065 38.487 0.042 0.000 0.580 431 N HN 0.103 nan 8.380 nan 0.000 0.627 432 L N 0.000 121.208 121.223 -0.025 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 432 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502