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 1ltj_1_E DATA FIRST_RESID 165 DATA SEQUENCE LRVLRSILEN LRSKIQKLES DVSAQMEYCR TPCTVScNIP VVSGKEcEEI DATA SEQUENCE IRKGGETSEM YLIQPDSSVK PYRVYcDMNT ENGGWTVIQN RQDGSVDFGR DATA SEQUENCE KWDPYKQGFG NVATNTDGKN YcGLPGEYWL GNDKISQLTR MGPTELLIEM DATA SEQUENCE EDWKGDKVKA HYGGFTVQNE ANKYQISVNK YRGTAGNALM DGASQLMGEN DATA SEQUENCE RTMTIHNGMF FSTYDRDNDG WLTSDPRKQc SKEDGGGWWY NRcHAANPNG DATA SEQUENCE RYYWGGQYTW DMAKHGTDDG VVWMNWKGSW YSMRKMSMKI RPFF 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 165 L HA 0.000 nan 4.340 nan 0.000 0.249 165 L C 0.000 176.868 176.870 -0.003 0.000 1.165 165 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 165 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 166 R N -0.358 120.140 120.500 -0.003 0.000 2.073 166 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 166 R C 1.167 177.465 176.300 -0.005 0.000 1.120 166 R CA 1.870 57.968 56.100 -0.004 0.000 0.967 166 R CB 0.128 30.426 30.300 -0.004 0.000 0.862 166 R HN 0.297 nan 8.270 nan 0.000 0.436 167 V N 1.293 121.205 119.914 -0.005 0.000 3.461 167 V HA -0.088 4.032 4.120 -0.000 0.000 0.267 167 V C 1.618 177.708 176.094 -0.005 0.000 1.186 167 V CA 0.571 62.868 62.300 -0.005 0.000 1.154 167 V CB 0.070 31.890 31.823 -0.006 0.000 0.802 167 V HN 0.242 nan 8.190 nan 0.000 0.474 168 L N 0.053 121.274 121.223 -0.005 0.000 2.627 168 L HA 0.217 4.557 4.340 -0.000 0.000 0.232 168 L C 1.807 178.674 176.870 -0.005 0.000 1.150 168 L CA 1.171 56.009 54.840 -0.004 0.000 0.917 168 L CB -0.446 41.611 42.059 -0.003 0.000 1.104 168 L HN 0.192 nan 8.230 nan 0.000 0.445 169 R N -2.481 118.016 120.500 -0.005 0.000 2.551 169 R HA 0.037 4.377 4.340 -0.000 0.000 0.202 169 R C 2.205 178.501 176.300 -0.006 0.000 0.861 169 R CA 0.951 57.048 56.100 -0.006 0.000 1.018 169 R CB 0.012 30.309 30.300 -0.005 0.000 1.435 169 R HN 0.414 nan 8.270 nan 0.000 0.659 170 S N 2.229 117.924 115.700 -0.007 0.000 2.344 170 S HA -0.197 4.273 4.470 -0.000 0.000 0.217 170 S C 2.159 176.753 174.600 -0.009 0.000 1.033 170 S CA 1.487 59.682 58.200 -0.008 0.000 1.017 170 S CB -0.953 62.243 63.200 -0.007 0.000 0.941 170 S HN 0.507 nan 8.310 nan 0.000 0.430 171 I N 0.052 120.616 120.570 -0.009 0.000 2.179 171 I HA -0.070 4.100 4.170 -0.000 0.000 0.242 171 I C 2.669 178.779 176.117 -0.011 0.000 1.088 171 I CA 1.531 62.824 61.300 -0.011 0.000 1.357 171 I CB -0.664 37.329 38.000 -0.011 0.000 1.051 171 I HN 0.265 nan 8.210 nan 0.000 0.409 172 L N 0.747 121.964 121.223 -0.009 0.000 2.187 172 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 172 L C 2.519 179.384 176.870 -0.009 0.000 1.100 172 L CA 1.653 56.487 54.840 -0.009 0.000 0.765 172 L CB -0.277 41.778 42.059 -0.007 0.000 0.904 172 L HN 0.398 nan 8.230 nan 0.000 0.437 173 E N -1.117 119.078 120.200 -0.009 0.000 2.318 173 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 173 E C 1.565 178.158 176.600 -0.011 0.000 0.998 173 E CA 0.105 56.499 56.400 -0.009 0.000 0.859 173 E CB 0.068 29.763 29.700 -0.008 0.000 0.812 173 E HN 0.472 nan 8.360 nan 0.000 0.492 174 N N 1.692 120.385 118.700 -0.011 0.000 2.080 174 N HA -0.121 4.619 4.740 -0.000 0.000 0.189 174 N C 1.916 177.418 175.510 -0.014 0.000 1.036 174 N CA 0.919 53.961 53.050 -0.013 0.000 0.846 174 N CB -0.088 38.391 38.487 -0.014 0.000 1.015 174 N HN 0.153 nan 8.380 nan 0.000 0.423 175 L N 1.048 122.262 121.223 -0.015 0.000 2.187 175 L HA -0.118 4.222 4.340 -0.000 0.000 0.213 175 L C 2.796 179.657 176.870 -0.015 0.000 1.100 175 L CA 0.754 55.585 54.840 -0.016 0.000 0.765 175 L CB -0.513 41.537 42.059 -0.015 0.000 0.904 175 L HN 0.267 nan 8.230 nan 0.000 0.437 176 R N 0.249 120.741 120.500 -0.013 0.000 2.081 176 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 176 R C 2.176 178.467 176.300 -0.014 0.000 1.131 176 R CA 2.051 58.144 56.100 -0.012 0.000 0.960 176 R CB -0.205 30.089 30.300 -0.011 0.000 0.856 176 R HN 0.251 nan 8.270 nan 0.000 0.436 177 S N 0.884 116.576 115.700 -0.014 0.000 2.345 177 S HA -0.022 4.448 4.470 -0.000 0.000 0.219 177 S C 1.738 176.328 174.600 -0.017 0.000 1.031 177 S CA 0.785 58.977 58.200 -0.015 0.000 0.984 177 S CB -0.051 63.141 63.200 -0.014 0.000 0.874 177 S HN 0.261 nan 8.310 nan 0.000 0.451 178 K N 1.581 121.971 120.400 -0.018 0.000 2.052 178 K HA -0.144 4.176 4.320 -0.000 0.000 0.215 178 K C 1.915 178.502 176.600 -0.021 0.000 1.053 178 K CA 1.395 57.670 56.287 -0.020 0.000 0.934 178 K CB -1.089 31.399 32.500 -0.021 0.000 0.717 178 K HN 0.414 nan 8.250 nan 0.000 0.450 179 I N 0.923 121.481 120.570 -0.020 0.000 2.118 179 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 179 I C 2.735 178.839 176.117 -0.021 0.000 1.070 179 I CA 1.492 62.780 61.300 -0.020 0.000 1.327 179 I CB -0.364 37.625 38.000 -0.018 0.000 1.034 179 I HN 0.199 nan 8.210 nan 0.000 0.405 180 Q N 1.366 121.154 119.800 -0.020 0.000 2.135 180 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 180 Q C 2.008 177.994 176.000 -0.023 0.000 0.981 180 Q CA 1.818 57.609 55.803 -0.021 0.000 0.856 180 Q CB -0.147 28.580 28.738 -0.018 0.000 0.902 180 Q HN 0.131 nan 8.270 nan 0.000 0.425 181 K N -0.275 120.111 120.400 -0.022 0.000 2.026 181 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 181 K C 1.895 178.478 176.600 -0.027 0.000 1.048 181 K CA 1.312 57.585 56.287 -0.024 0.000 0.929 181 K CB -0.413 32.074 32.500 -0.022 0.000 0.713 181 K HN 0.305 nan 8.250 nan 0.000 0.439 182 L N 0.234 121.441 121.223 -0.027 0.000 2.093 182 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 182 L C 2.075 178.925 176.870 -0.033 0.000 1.085 182 L CA 1.312 56.135 54.840 -0.030 0.000 0.755 182 L CB -0.426 41.616 42.059 -0.028 0.000 0.904 182 L HN 0.260 nan 8.230 nan 0.000 0.435 183 E N -0.169 120.012 120.200 -0.032 0.000 2.110 183 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 183 E C 2.341 178.915 176.600 -0.044 0.000 0.988 183 E CA 1.418 57.798 56.400 -0.035 0.000 0.804 183 E CB -0.042 29.640 29.700 -0.030 0.000 0.745 183 E HN 0.335 nan 8.360 nan 0.000 0.458 184 S N 0.918 116.593 115.700 -0.042 0.000 2.355 184 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 184 S C 1.467 176.029 174.600 -0.064 0.000 1.031 184 S CA 1.203 59.373 58.200 -0.049 0.000 0.993 184 S CB -0.229 62.949 63.200 -0.038 0.000 0.859 184 S HN 0.216 nan 8.310 nan 0.000 0.453 185 D N 1.128 121.497 120.400 -0.052 0.000 2.104 185 D HA -0.078 4.562 4.640 -0.000 0.000 0.194 185 D C 1.980 178.236 176.300 -0.073 0.000 0.994 185 D CA 0.890 54.858 54.000 -0.053 0.000 0.830 185 D CB -0.498 40.281 40.800 -0.036 0.000 0.959 185 D HN 0.181 nan 8.370 nan 0.000 0.452 186 V N 0.161 120.037 119.914 -0.063 0.000 2.427 186 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 186 V C 2.473 178.512 176.094 -0.092 0.000 1.051 186 V CA 1.580 63.840 62.300 -0.066 0.000 1.048 186 V CB -0.415 31.379 31.823 -0.047 0.000 0.666 186 V HN 0.170 nan 8.190 nan 0.000 0.456 187 S N -0.360 115.284 115.700 -0.095 0.000 2.402 187 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 187 S C 2.106 176.599 174.600 -0.178 0.000 1.021 187 S CA 1.453 59.588 58.200 -0.107 0.000 0.974 187 S CB -0.198 62.952 63.200 -0.083 0.000 0.800 187 S HN 0.618 nan 8.310 nan 0.000 0.484 188 A N 0.718 123.395 122.820 -0.237 0.000 1.854 188 A HA -0.051 4.268 4.320 -0.000 0.000 0.214 188 A C 2.103 179.261 177.584 -0.710 0.000 1.192 188 A CA 1.742 53.502 52.037 -0.462 0.000 0.611 188 A CB -1.030 17.733 19.000 -0.395 0.000 0.832 188 A HN 0.515 nan 8.150 nan 0.000 0.442 189 Q N -0.428 119.122 119.800 -0.416 0.000 2.181 189 Q HA -0.121 4.219 4.340 -0.000 0.000 0.205 189 Q C 1.979 177.889 176.000 -0.150 0.000 0.980 189 Q CA 1.820 57.485 55.803 -0.231 0.000 0.862 189 Q CB -0.444 28.259 28.738 -0.059 0.000 0.905 189 Q HN 0.661 nan 8.270 nan 0.000 0.429 190 M N -0.467 119.044 119.600 -0.148 0.000 2.159 190 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 190 M C 1.891 178.145 176.300 -0.078 0.000 1.063 190 M CA 1.460 56.710 55.300 -0.083 0.000 1.110 190 M CB -0.347 32.209 32.600 -0.073 0.000 1.374 190 M HN 0.314 nan 8.290 nan 0.000 0.411 191 E N -0.295 119.812 120.200 -0.154 0.000 2.047 191 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 191 E C 1.867 178.488 176.600 0.035 0.000 0.987 191 E CA 1.205 57.550 56.400 -0.092 0.000 0.799 191 E CB -0.062 29.552 29.700 -0.145 0.000 0.752 191 E HN 0.456 nan 8.360 nan 0.000 0.449 192 Y N -0.052 120.246 120.300 -0.004 0.000 2.298 192 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 192 Y C 2.295 178.195 175.900 -0.001 0.000 1.164 192 Y CA 0.151 58.249 58.100 -0.003 0.000 1.229 192 Y CB -0.996 37.461 38.460 -0.004 0.000 0.977 192 Y HN 0.159 nan 8.280 nan 0.000 0.538 193 C N -0.267 119.115 119.300 0.137 0.000 2.573 193 C HA 0.034 4.494 4.460 -0.000 0.000 0.273 193 C C 2.269 177.290 174.990 0.052 0.000 1.346 193 C CA 0.010 59.075 59.018 0.078 0.000 1.702 193 C CB -1.476 26.293 27.740 0.047 0.000 1.751 193 C HN 0.429 nan 8.230 nan 0.000 0.583 194 R N -0.056 120.477 120.500 0.055 0.000 2.275 194 R HA 0.035 4.375 4.340 -0.000 0.000 0.199 194 R C 0.224 176.547 176.300 0.039 0.000 0.989 194 R CA 0.687 56.809 56.100 0.037 0.000 1.016 194 R CB 0.104 30.424 30.300 0.033 0.000 0.918 194 R HN 0.350 nan 8.270 nan 0.000 0.473 195 T N 1.933 116.518 114.554 0.052 0.000 2.886 195 T HA 0.336 4.686 4.350 -0.000 0.000 0.292 195 T C -2.486 172.237 174.700 0.038 0.000 1.012 195 T CA -1.347 60.777 62.100 0.040 0.000 0.982 195 T CB 2.628 71.520 68.868 0.040 0.000 1.018 195 T HN -0.037 nan 8.240 nan 0.000 0.451 196 P HA 0.480 nan 4.420 nan 0.000 0.279 196 P C -0.347 176.962 177.300 0.015 0.000 1.276 196 P CA -0.548 62.565 63.100 0.022 0.000 0.801 196 P CB 0.543 32.254 31.700 0.018 0.000 1.127 197 C N -1.201 118.108 119.300 0.015 0.000 2.362 197 C HA 0.909 5.369 4.460 -0.000 0.000 0.363 197 C C 0.566 175.560 174.990 0.008 0.000 1.220 197 C CA -0.240 58.783 59.018 0.008 0.000 2.379 197 C CB 0.366 28.114 27.740 0.012 0.000 2.351 197 C HN 0.767 nan 8.230 nan 0.000 0.582 198 T N -1.171 113.385 114.554 0.003 0.000 2.865 198 T HA 0.826 5.176 4.350 -0.000 0.000 0.294 198 T C -0.546 174.155 174.700 0.002 0.000 1.119 198 T CA -0.199 61.903 62.100 0.003 0.000 1.007 198 T CB 1.061 69.929 68.868 -0.000 0.000 1.225 198 T HN 2.136 nan 8.240 nan 0.000 0.515 199 V N -2.499 117.416 119.914 0.001 0.000 3.206 199 V HA 0.941 5.061 4.120 -0.000 0.000 0.305 199 V C -0.922 175.171 176.094 -0.002 0.000 1.257 199 V CA -1.008 61.293 62.300 0.000 0.000 1.057 199 V CB 1.827 33.655 31.823 0.007 0.000 1.075 199 V HN 1.067 nan 8.190 nan 0.000 0.443 200 S N 0.450 116.147 115.700 -0.006 0.000 2.496 200 S HA 0.432 4.902 4.470 -0.000 0.000 0.221 200 S C -0.723 173.876 174.600 -0.002 0.000 1.260 200 S CA -0.364 57.833 58.200 -0.006 0.000 1.181 200 S CB 0.757 63.950 63.200 -0.012 0.000 1.136 200 S HN 0.942 nan 8.310 nan 0.000 0.467 201 c N 3.674 122.277 118.600 0.005 0.000 2.206 201 c HA 0.413 4.983 4.570 -0.000 0.000 0.324 201 c C 0.564 174.660 174.090 0.010 0.000 1.120 201 c CA -1.558 54.780 56.329 0.015 0.000 1.546 201 c CB -1.251 41.267 42.510 0.014 0.000 2.023 201 c HN 0.675 nan 8.230 nan 0.000 0.448 202 N N 2.364 121.078 118.700 0.023 0.000 2.454 202 N HA 0.193 4.933 4.740 -0.000 0.000 0.260 202 N C -0.060 175.439 175.510 -0.019 0.000 1.218 202 N CA 0.272 53.328 53.050 0.009 0.000 0.904 202 N CB 0.701 39.204 38.487 0.026 0.000 1.065 202 N HN 0.597 nan 8.380 nan 0.000 0.462 203 I N 3.861 124.410 120.570 -0.035 0.000 2.471 203 I HA 0.121 4.291 4.170 -0.000 0.000 0.286 203 I C -1.552 174.509 176.117 -0.094 0.000 1.079 203 I CA -1.490 59.770 61.300 -0.066 0.000 1.398 203 I CB 0.240 38.216 38.000 -0.040 0.000 1.403 203 I HN 0.239 nan 8.210 nan 0.000 0.530 204 P HA 0.052 nan 4.420 nan 0.000 0.270 204 P C 0.754 178.010 177.300 -0.073 0.000 1.223 204 P CA -0.390 62.599 63.100 -0.184 0.000 0.785 204 P CB 0.831 32.290 31.700 -0.403 0.000 0.923 205 V N 0.962 120.849 119.914 -0.045 0.000 2.302 205 V HA -0.074 4.046 4.120 -0.000 0.000 0.243 205 V C 1.330 177.434 176.094 0.016 0.000 1.036 205 V CA 0.809 63.101 62.300 -0.014 0.000 1.020 205 V CB -0.315 31.498 31.823 -0.016 0.000 0.657 205 V HN 0.387 nan 8.190 nan 0.000 0.453 206 V N 0.941 120.881 119.914 0.043 0.000 2.694 206 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 206 V C 0.141 176.290 176.094 0.091 0.000 1.054 206 V CA 1.176 63.511 62.300 0.059 0.000 1.161 206 V CB 1.085 32.951 31.823 0.073 0.000 0.916 206 V HN 0.529 nan 8.190 nan 0.000 0.490 207 S N 3.393 119.107 115.700 0.023 0.000 2.625 207 S HA 0.944 5.413 4.470 -0.000 0.000 0.271 207 S C -0.453 174.117 174.600 -0.050 0.000 1.161 207 S CA 0.112 58.310 58.200 -0.003 0.000 0.820 207 S CB 1.725 64.922 63.200 -0.004 0.000 1.137 207 S HN 1.611 nan 8.310 nan 0.000 0.470 208 G N 1.014 109.767 108.800 -0.078 0.000 2.489 208 G HA2 0.324 4.284 3.960 -0.000 0.000 0.305 208 G HA3 0.324 4.284 3.960 -0.000 0.000 0.305 208 G C -0.447 174.393 174.900 -0.099 0.000 1.311 208 G CA -0.542 44.509 45.100 -0.082 0.000 0.813 208 G HN 0.622 nan 8.290 nan 0.000 0.480 209 K N -0.141 120.209 120.400 -0.083 0.000 2.103 209 K HA 0.010 4.330 4.320 -0.000 0.000 0.207 209 K C 0.437 176.977 176.600 -0.099 0.000 1.048 209 K CA 2.027 58.265 56.287 -0.082 0.000 0.930 209 K CB -0.098 32.367 32.500 -0.057 0.000 0.716 209 K HN 0.601 nan 8.250 nan 0.000 0.444 210 E N -2.481 117.659 120.200 -0.099 0.000 2.442 210 E HA 0.158 4.508 4.350 -0.000 0.000 0.278 210 E C 0.248 176.775 176.600 -0.122 0.000 1.082 210 E CA -0.708 55.635 56.400 -0.096 0.000 0.861 210 E CB -0.112 29.557 29.700 -0.053 0.000 1.462 210 E HN -0.133 nan 8.360 nan 0.000 0.458 211 c N -0.061 118.470 118.600 -0.115 0.000 2.403 211 c HA -0.120 4.450 4.570 -0.000 0.000 0.279 211 c C 2.276 176.262 174.090 -0.172 0.000 1.269 211 c CA 1.542 57.766 56.329 -0.175 0.000 1.774 211 c CB -0.835 41.614 42.510 -0.101 0.000 1.993 211 c HN 0.892 nan 8.230 nan 0.000 0.496 212 E N 1.573 121.695 120.200 -0.129 0.000 2.031 212 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 212 E C 2.030 178.574 176.600 -0.094 0.000 0.994 212 E CA 1.928 58.259 56.400 -0.115 0.000 0.800 212 E CB -0.496 29.162 29.700 -0.070 0.000 0.752 212 E HN 0.693 nan 8.360 nan 0.000 0.447 213 E N -0.162 119.989 120.200 -0.082 0.000 2.110 213 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 213 E C 2.193 178.730 176.600 -0.105 0.000 0.988 213 E CA 1.459 57.816 56.400 -0.072 0.000 0.804 213 E CB -0.243 29.419 29.700 -0.063 0.000 0.745 213 E HN 0.398 nan 8.360 nan 0.000 0.458 214 I N 0.924 121.398 120.570 -0.159 0.000 2.127 214 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 214 I C 2.665 178.668 176.117 -0.191 0.000 1.075 214 I CA 1.170 62.342 61.300 -0.214 0.000 1.334 214 I CB -0.311 37.443 38.000 -0.410 0.000 1.040 214 I HN 0.299 nan 8.210 nan 0.000 0.405 215 I N 0.800 121.252 120.570 -0.196 0.000 2.264 215 I HA -0.315 3.854 4.170 -0.000 0.000 0.248 215 I C 2.490 178.550 176.117 -0.096 0.000 1.111 215 I CA 1.533 62.749 61.300 -0.140 0.000 1.382 215 I CB -0.150 37.777 38.000 -0.122 0.000 1.060 215 I HN 0.173 nan 8.210 nan 0.000 0.418 216 R N 0.333 120.779 120.500 -0.090 0.000 2.316 216 R HA -0.058 4.282 4.340 -0.000 0.000 0.202 216 R C 1.330 177.594 176.300 -0.060 0.000 1.029 216 R CA 0.499 56.556 56.100 -0.071 0.000 1.018 216 R CB -0.018 30.244 30.300 -0.064 0.000 0.888 216 R HN 0.350 nan 8.270 nan 0.000 0.471 217 K N -0.578 119.783 120.400 -0.064 0.000 2.397 217 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 217 K C 0.502 177.079 176.600 -0.038 0.000 1.022 217 K CA 0.432 56.690 56.287 -0.049 0.000 1.141 217 K CB 1.342 33.812 32.500 -0.051 0.000 0.857 217 K HN 0.289 nan 8.250 nan 0.000 0.514 218 G N 0.956 109.731 108.800 -0.042 0.000 2.159 218 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.227 218 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.227 218 G C 0.244 175.136 174.900 -0.013 0.000 0.986 218 G CA -0.285 44.799 45.100 -0.026 0.000 0.651 218 G HN 0.383 nan 8.290 nan 0.000 0.523 219 G N 0.774 109.558 108.800 -0.027 0.000 2.663 219 G HA2 0.551 4.511 3.960 -0.000 0.000 0.320 219 G HA3 0.551 4.511 3.960 -0.000 0.000 0.320 219 G C 0.743 175.642 174.900 -0.002 0.000 0.937 219 G CA 0.448 45.559 45.100 0.018 0.000 1.332 219 G HN 0.666 nan 8.290 nan 0.000 0.461 220 E N 0.987 121.201 120.200 0.023 0.000 2.474 220 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 220 E C 0.527 177.153 176.600 0.042 0.000 1.041 220 E CA 0.071 56.481 56.400 0.018 0.000 0.874 220 E CB 0.070 29.774 29.700 0.007 0.000 0.914 220 E HN 0.403 nan 8.360 nan 0.000 0.498 221 T N -0.386 114.209 114.554 0.068 0.000 2.829 221 T HA 0.382 4.732 4.350 -0.000 0.000 0.282 221 T C 0.024 174.793 174.700 0.114 0.000 0.990 221 T CA -0.795 61.343 62.100 0.063 0.000 1.028 221 T CB 1.784 70.641 68.868 -0.018 0.000 0.951 221 T HN -0.136 nan 8.240 nan 0.000 0.460 222 S N 3.357 119.122 115.700 0.109 0.000 2.488 222 S HA 0.386 4.856 4.470 -0.000 0.000 0.278 222 S C 0.254 174.839 174.600 -0.024 0.000 1.259 222 S CA -0.524 57.735 58.200 0.099 0.000 1.061 222 S CB -0.325 63.019 63.200 0.240 0.000 0.910 222 S HN 0.929 nan 8.310 nan 0.000 0.491 223 E N 2.344 122.360 120.200 -0.306 0.000 2.388 223 E HA 0.241 4.591 4.350 -0.000 0.000 0.269 223 E C -1.084 175.210 176.600 -0.510 0.000 1.172 223 E CA -1.018 55.128 56.400 -0.424 0.000 0.887 223 E CB 0.592 30.156 29.700 -0.227 0.000 1.544 223 E HN 0.443 nan 8.360 nan 0.000 0.451 224 M N 1.529 120.945 119.600 -0.307 0.000 2.217 224 M HA 0.341 4.821 4.480 -0.000 0.000 0.354 224 M C -1.746 174.409 176.300 -0.241 0.000 1.225 224 M CA 0.085 55.293 55.300 -0.153 0.000 1.137 224 M CB 0.051 32.630 32.600 -0.036 0.000 1.576 224 M HN 0.625 nan 8.290 nan 0.000 0.461 225 Y N 2.994 123.226 120.300 -0.115 0.000 2.638 225 Y HA 0.534 5.084 4.550 -0.000 0.000 0.339 225 Y C -0.994 174.848 175.900 -0.096 0.000 1.084 225 Y CA -0.929 57.109 58.100 -0.103 0.000 1.068 225 Y CB 1.425 39.816 38.460 -0.115 0.000 1.294 225 Y HN 0.561 nan 8.280 nan 0.000 0.480 226 L N 3.308 124.581 121.223 0.084 0.000 2.307 226 L HA 0.638 4.978 4.340 -0.000 0.000 0.282 226 L C -0.648 176.162 176.870 -0.100 0.000 1.051 226 L CA -0.679 54.143 54.840 -0.031 0.000 0.804 226 L CB 0.894 42.938 42.059 -0.026 0.000 1.197 226 L HN 0.516 nan 8.230 nan 0.000 0.431 227 I N 0.906 121.312 120.570 -0.273 0.000 2.619 227 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 227 I C -0.944 174.920 176.117 -0.421 0.000 1.100 227 I CA -0.717 60.391 61.300 -0.321 0.000 1.043 227 I CB 2.027 39.822 38.000 -0.341 0.000 1.239 227 I HN 0.669 nan 8.210 nan 0.000 0.420 228 Q N 7.308 126.967 119.800 -0.236 0.000 2.700 228 Q HA 0.442 4.782 4.340 -0.000 0.000 0.249 228 Q C -2.148 173.791 176.000 -0.101 0.000 1.033 228 Q CA -1.857 53.849 55.803 -0.162 0.000 0.804 228 Q CB 1.563 30.250 28.738 -0.086 0.000 1.164 228 Q HN 0.593 nan 8.270 nan 0.000 0.500 229 P HA -0.078 nan 4.420 nan 0.000 0.217 229 P C -0.152 177.148 177.300 -0.000 0.000 1.151 229 P CA 0.924 64.006 63.100 -0.030 0.000 0.828 229 P CB 0.381 32.092 31.700 0.019 0.000 0.788 230 D N -0.737 119.678 120.400 0.026 0.000 2.425 230 D HA 0.162 4.802 4.640 -0.000 0.000 0.240 230 D C 0.954 177.267 176.300 0.022 0.000 1.080 230 D CA -0.531 53.487 54.000 0.030 0.000 0.836 230 D CB 1.098 41.929 40.800 0.051 0.000 1.125 230 D HN -0.278 nan 8.370 nan 0.000 0.525 231 S N 2.025 117.731 115.700 0.009 0.000 2.537 231 S HA -0.076 4.394 4.470 -0.000 0.000 0.240 231 S C 0.718 175.326 174.600 0.015 0.000 0.981 231 S CA 0.552 58.756 58.200 0.007 0.000 0.948 231 S CB -0.034 63.167 63.200 0.001 0.000 0.759 231 S HN 0.362 nan 8.310 nan 0.000 0.531 232 S N 0.871 116.584 115.700 0.021 0.000 2.526 232 S HA 0.542 5.012 4.470 -0.000 0.000 0.247 232 S C -0.516 174.104 174.600 0.034 0.000 1.076 232 S CA -0.315 57.899 58.200 0.024 0.000 1.105 232 S CB 0.485 63.698 63.200 0.021 0.000 0.793 232 S HN 0.366 nan 8.310 nan 0.000 0.458 233 V N 1.720 121.659 119.914 0.042 0.000 3.088 233 V HA 0.270 4.390 4.120 -0.000 0.000 0.272 233 V C -1.788 174.346 176.094 0.066 0.000 1.611 233 V CA -1.160 61.175 62.300 0.058 0.000 0.990 233 V CB 1.823 33.692 31.823 0.077 0.000 1.234 233 V HN 0.350 nan 8.190 nan 0.000 0.453 234 K N 4.314 124.756 120.400 0.071 0.000 2.326 234 K HA 0.453 4.773 4.320 -0.000 0.000 0.275 234 K C -2.744 173.917 176.600 0.103 0.000 1.018 234 K CA -1.265 55.062 56.287 0.067 0.000 0.962 234 K CB 0.030 32.563 32.500 0.056 0.000 0.953 234 K HN 0.452 nan 8.250 nan 0.000 0.475 235 P HA -0.024 nan 4.420 nan 0.000 0.266 235 P C -1.135 176.202 177.300 0.062 0.000 1.193 235 P CA 0.389 63.477 63.100 -0.021 0.000 0.770 235 P CB -0.017 31.656 31.700 -0.046 0.000 0.836 236 Y N -0.918 119.379 120.300 -0.004 0.000 2.581 236 Y HA 0.644 5.194 4.550 -0.000 0.000 0.345 236 Y C -0.062 175.832 175.900 -0.010 0.000 1.036 236 Y CA -1.701 56.392 58.100 -0.012 0.000 1.042 236 Y CB 1.205 39.654 38.460 -0.019 0.000 1.289 236 Y HN 0.128 nan 8.280 nan 0.000 0.471 237 R N 1.379 121.987 120.500 0.180 0.000 2.539 237 R HA 0.673 5.013 4.340 -0.000 0.000 0.275 237 R C -1.156 175.228 176.300 0.139 0.000 1.077 237 R CA -0.748 55.403 56.100 0.086 0.000 1.097 237 R CB 1.554 31.870 30.300 0.026 0.000 1.018 237 R HN 0.669 nan 8.270 nan 0.000 0.483 238 V N 2.323 122.293 119.914 0.092 0.000 3.204 238 V HA 0.241 4.361 4.120 -0.000 0.000 0.298 238 V C -1.943 174.264 176.094 0.187 0.000 1.328 238 V CA -0.849 61.541 62.300 0.152 0.000 1.035 238 V CB 2.205 34.162 31.823 0.224 0.000 1.095 238 V HN 0.725 nan 8.190 nan 0.000 0.442 239 Y N 3.716 124.148 120.300 0.219 0.000 2.326 239 Y HA 0.615 5.165 4.550 -0.000 0.000 0.337 239 Y C 0.006 176.056 175.900 0.250 0.000 1.023 239 Y CA -0.127 58.121 58.100 0.247 0.000 1.143 239 Y CB 1.134 39.779 38.460 0.308 0.000 1.183 239 Y HN 0.752 nan 8.280 nan 0.000 0.485 240 c N 5.882 124.394 118.600 -0.148 0.000 2.281 240 c HA 0.213 4.783 4.570 -0.000 0.000 0.325 240 c C -0.334 173.800 174.090 0.074 0.000 1.282 240 c CA -0.849 55.485 56.329 0.009 0.000 1.640 240 c CB 0.075 42.489 42.510 -0.160 0.000 2.288 240 c HN 0.736 nan 8.230 nan 0.000 0.507 241 D N 4.098 124.674 120.400 0.293 0.000 2.456 241 D HA 0.233 4.873 4.640 -0.000 0.000 0.219 241 D C 0.541 177.003 176.300 0.269 0.000 1.126 241 D CA -0.275 53.932 54.000 0.345 0.000 0.890 241 D CB 0.647 41.661 40.800 0.358 0.000 1.025 241 D HN 0.371 nan 8.370 nan 0.000 0.511 242 M N 2.701 122.405 119.600 0.173 0.000 2.453 242 M HA 0.145 4.624 4.480 -0.000 0.000 0.239 242 M C 0.280 176.657 176.300 0.129 0.000 1.151 242 M CA 0.085 55.453 55.300 0.114 0.000 0.989 242 M CB -0.627 32.000 32.600 0.045 0.000 1.548 242 M HN 0.235 nan 8.290 nan 0.000 0.479 243 N N -0.008 118.792 118.700 0.167 0.000 2.684 243 N HA 0.047 4.787 4.740 -0.000 0.000 0.220 243 N C 0.061 175.659 175.510 0.148 0.000 1.037 243 N CA 0.442 53.570 53.050 0.131 0.000 0.975 243 N CB 0.061 38.611 38.487 0.104 0.000 1.426 243 N HN 0.080 nan 8.380 nan 0.000 0.450 244 T N 2.312 116.955 114.554 0.148 0.000 2.923 244 T HA -0.054 4.296 4.350 -0.000 0.000 0.304 244 T C -0.193 174.659 174.700 0.254 0.000 1.044 244 T CA 0.440 62.597 62.100 0.095 0.000 1.141 244 T CB 0.051 68.877 68.868 -0.070 0.000 1.023 244 T HN 0.225 nan 8.240 nan 0.000 0.533 245 E N 3.036 123.344 120.200 0.180 0.000 2.038 245 E HA -0.355 3.995 4.350 -0.000 0.000 0.181 245 E C 0.354 177.170 176.600 0.360 0.000 1.383 245 E CA 0.157 56.723 56.400 0.276 0.000 0.677 245 E CB -1.156 28.748 29.700 0.340 0.000 1.051 245 E HN 0.708 nan 8.360 nan 0.000 0.317 246 N N -2.071 116.749 118.700 0.201 0.000 2.878 246 N HA -0.204 4.535 4.740 -0.000 0.000 0.247 246 N C 0.614 176.181 175.510 0.095 0.000 1.021 246 N CA 1.281 54.397 53.050 0.111 0.000 0.873 246 N CB -1.545 36.973 38.487 0.052 0.000 1.128 246 N HN 0.778 nan 8.380 nan 0.000 0.571 247 G N -0.750 108.185 108.800 0.224 0.000 2.791 247 G HA2 0.171 4.131 3.960 -0.000 0.000 0.256 247 G HA3 0.171 4.131 3.960 -0.000 0.000 0.256 247 G C 0.831 175.682 174.900 -0.081 0.000 1.380 247 G CA 1.105 46.317 45.100 0.187 0.000 0.904 247 G HN 1.449 nan 8.290 nan 0.000 0.563 248 G N -2.804 105.956 108.800 -0.068 0.000 2.131 248 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.223 248 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.223 248 G C 0.190 174.944 174.900 -0.243 0.000 0.990 248 G CA 0.817 45.799 45.100 -0.197 0.000 0.671 248 G HN 1.451 nan 8.290 nan 0.000 0.521 249 W N 0.653 121.978 121.300 0.041 0.000 2.351 249 W HA 0.606 5.266 4.660 -0.000 0.000 0.311 249 W C 0.470 177.034 176.519 0.076 0.000 1.168 249 W CA -0.506 56.880 57.345 0.067 0.000 1.200 249 W CB 1.298 30.807 29.460 0.081 0.000 1.221 249 W HN 0.027 nan 8.180 nan 0.000 0.519 250 T N 3.424 118.154 114.554 0.293 0.000 2.762 250 T HA 0.235 4.585 4.350 -0.000 0.000 0.303 250 T C -0.002 174.856 174.700 0.262 0.000 0.977 250 T CA -0.589 61.651 62.100 0.233 0.000 0.961 250 T CB 0.203 69.165 68.868 0.157 0.000 0.944 250 T HN 0.090 nan 8.240 nan 0.000 0.481 251 V N 6.120 126.211 119.914 0.295 0.000 2.493 251 V HA 0.071 4.191 4.120 -0.000 0.000 0.292 251 V C 1.529 177.683 176.094 0.100 0.000 1.016 251 V CA 0.381 62.798 62.300 0.195 0.000 1.097 251 V CB -0.170 31.801 31.823 0.247 0.000 0.947 251 V HN 0.891 nan 8.190 nan 0.000 0.479 252 I N 0.818 121.350 120.570 -0.064 0.000 4.187 252 I HA 0.389 4.559 4.170 -0.000 0.000 0.326 252 I C 0.603 176.440 176.117 -0.468 0.000 1.302 252 I CA 0.464 61.636 61.300 -0.214 0.000 1.196 252 I CB 0.546 38.442 38.000 -0.174 0.000 1.095 252 I HN 0.565 nan 8.210 nan 0.000 0.411 253 Q N 2.088 121.688 119.800 -0.334 0.000 2.340 253 Q HA 0.426 4.766 4.340 -0.000 0.000 0.276 253 Q C -2.029 173.860 176.000 -0.186 0.000 1.048 253 Q CA -0.439 55.274 55.803 -0.150 0.000 0.832 253 Q CB 2.831 31.721 28.738 0.253 0.000 1.373 253 Q HN 0.396 nan 8.270 nan 0.000 0.409 254 N N 1.691 120.314 118.700 -0.129 0.000 2.537 254 N HA 0.390 5.129 4.740 -0.000 0.000 0.281 254 N C -1.878 173.620 175.510 -0.019 0.000 1.097 254 N CA -0.344 52.642 53.050 -0.105 0.000 0.964 254 N CB 1.131 39.516 38.487 -0.171 0.000 1.588 254 N HN 0.411 nan 8.380 nan 0.000 0.511 255 R N 2.132 122.586 120.500 -0.076 0.000 2.686 255 R HA 0.456 4.796 4.340 -0.000 0.000 0.286 255 R C 0.073 176.319 176.300 -0.091 0.000 0.969 255 R CA -0.448 55.589 56.100 -0.105 0.000 0.898 255 R CB 1.638 31.862 30.300 -0.126 0.000 1.183 255 R HN 0.900 nan 8.270 nan 0.000 0.456 256 Q N -0.699 119.006 119.800 -0.159 0.000 2.201 256 Q HA 0.088 4.428 4.340 -0.000 0.000 0.200 256 Q C -0.699 175.171 176.000 -0.215 0.000 0.710 256 Q CA -0.051 55.668 55.803 -0.140 0.000 0.865 256 Q CB 0.575 29.251 28.738 -0.103 0.000 1.271 256 Q HN 0.532 nan 8.270 nan 0.000 0.435 257 D N 0.470 120.637 120.400 -0.388 0.000 2.808 257 D HA 0.493 5.133 4.640 -0.000 0.000 0.249 257 D C 0.387 176.070 176.300 -1.029 0.000 1.151 257 D CA -0.163 53.623 54.000 -0.357 0.000 1.089 257 D CB 0.180 40.977 40.800 -0.004 0.000 1.295 257 D HN 0.093 nan 8.370 nan 0.000 0.631 258 G N -1.264 107.313 108.800 -0.373 0.000 3.899 258 G HA2 0.205 4.165 3.960 -0.000 0.000 0.293 258 G HA3 0.205 4.165 3.960 -0.000 0.000 0.293 258 G C 0.825 175.726 174.900 0.002 0.000 1.054 258 G CA 0.241 45.179 45.100 -0.269 0.000 0.846 258 G HN 0.415 nan 8.290 nan 0.000 0.525 259 S N -0.593 115.107 115.700 -0.001 0.000 2.419 259 S HA -0.005 4.465 4.470 -0.000 0.000 0.235 259 S C 0.821 175.484 174.600 0.106 0.000 1.019 259 S CA 0.651 58.891 58.200 0.066 0.000 0.982 259 S CB -0.004 63.232 63.200 0.060 0.000 0.789 259 S HN 0.057 nan 8.310 nan 0.000 0.490 260 V N 2.031 122.051 119.914 0.177 0.000 2.680 260 V HA 0.412 4.532 4.120 -0.000 0.000 0.309 260 V C -0.514 175.727 176.094 0.244 0.000 1.052 260 V CA -1.086 61.327 62.300 0.188 0.000 0.908 260 V CB 1.802 33.748 31.823 0.206 0.000 1.001 260 V HN 0.245 nan 8.190 nan 0.000 0.431 261 D N 1.852 122.294 120.400 0.069 0.000 2.348 261 D HA 0.203 4.843 4.640 -0.000 0.000 0.253 261 D C -0.135 176.103 176.300 -0.103 0.000 1.161 261 D CA 0.269 54.292 54.000 0.039 0.000 0.876 261 D CB 1.039 41.799 40.800 -0.067 0.000 1.160 261 D HN 0.399 nan 8.370 nan 0.000 0.459 262 F N 0.871 120.848 119.950 0.045 0.000 2.682 262 F HA 0.269 4.796 4.527 -0.000 0.000 0.308 262 F C 1.770 177.664 175.800 0.157 0.000 1.093 262 F CA -0.385 57.694 58.000 0.132 0.000 1.244 262 F CB 0.928 40.089 39.000 0.269 0.000 1.052 262 F HN 0.417 nan 8.300 nan 0.000 0.573 263 G N 2.083 111.014 108.800 0.219 0.000 3.161 263 G HA2 0.429 4.389 3.960 -0.000 0.000 0.293 263 G HA3 0.429 4.389 3.960 -0.000 0.000 0.293 263 G C 0.145 175.209 174.900 0.273 0.000 0.893 263 G CA -0.316 44.944 45.100 0.266 0.000 1.756 263 G HN 0.078 nan 8.290 nan 0.000 0.549 264 R N 0.655 121.338 120.500 0.305 0.000 2.919 264 R HA 0.463 4.803 4.340 -0.000 0.000 0.260 264 R C -0.039 176.400 176.300 0.232 0.000 1.067 264 R CA -0.981 55.227 56.100 0.179 0.000 1.003 264 R CB 2.047 32.108 30.300 -0.398 0.000 1.192 264 R HN 0.221 nan 8.270 nan 0.000 0.488 265 K N 0.383 120.788 120.400 0.008 0.000 2.136 265 K HA -0.008 4.312 4.320 -0.000 0.000 0.237 265 K C 0.908 177.619 176.600 0.185 0.000 1.048 265 K CA -0.369 55.836 56.287 -0.137 0.000 0.880 265 K CB 0.538 32.961 32.500 -0.127 0.000 1.105 265 K HN 0.539 nan 8.250 nan 0.000 0.507 266 W N 1.591 122.895 121.300 0.008 0.000 2.335 266 W HA -0.276 4.384 4.660 -0.000 0.000 0.311 266 W C 1.314 177.929 176.519 0.160 0.000 1.213 266 W CA 2.243 59.665 57.345 0.129 0.000 1.274 266 W CB -0.208 29.299 29.460 0.078 0.000 1.148 266 W HN 0.747 nan 8.180 nan 0.000 0.498 267 D N -0.577 119.985 120.400 0.270 0.000 2.097 267 D HA -0.161 4.478 4.640 -0.000 0.000 0.195 267 D C -0.795 175.547 176.300 0.071 0.000 0.989 267 D CA 1.913 56.006 54.000 0.155 0.000 0.827 267 D CB -1.136 39.758 40.800 0.156 0.000 0.966 267 D HN 0.021 nan 8.370 nan 0.000 0.456 268 P HA -0.115 nan 4.420 nan 0.000 0.217 268 P C 0.731 178.116 177.300 0.142 0.000 1.150 268 P CA 1.010 64.148 63.100 0.063 0.000 0.832 268 P CB -0.076 31.570 31.700 -0.091 0.000 0.787 269 Y N 0.060 120.411 120.300 0.084 0.000 2.352 269 Y HA -0.129 4.421 4.550 -0.000 0.000 0.292 269 Y C 2.463 178.232 175.900 -0.218 0.000 1.136 269 Y CA 1.357 59.450 58.100 -0.011 0.000 1.227 269 Y CB -0.402 37.918 38.460 -0.233 0.000 0.991 269 Y HN -0.109 nan 8.280 nan 0.000 0.545 270 K N -0.199 120.090 120.400 -0.184 0.000 2.031 270 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 270 K C 1.796 178.321 176.600 -0.125 0.000 1.049 270 K CA 1.421 57.556 56.287 -0.253 0.000 0.939 270 K CB 0.046 32.470 32.500 -0.127 0.000 0.717 270 K HN 0.189 nan 8.250 nan 0.000 0.438 271 Q N -0.102 119.672 119.800 -0.043 0.000 2.245 271 Q HA 0.109 4.449 4.340 -0.000 0.000 0.201 271 Q C 0.688 176.652 176.000 -0.061 0.000 0.955 271 Q CA 1.021 56.800 55.803 -0.040 0.000 0.870 271 Q CB 0.411 29.151 28.738 0.003 0.000 0.945 271 Q HN 0.534 nan 8.270 nan 0.000 0.461 272 G N 1.177 109.972 108.800 -0.008 0.000 2.650 272 G HA2 0.020 3.980 3.960 -0.000 0.000 0.686 272 G HA3 0.020 3.980 3.960 -0.000 0.000 0.686 272 G C -0.787 174.125 174.900 0.019 0.000 1.205 272 G CA -0.422 44.636 45.100 -0.069 0.000 0.781 272 G HN 0.236 nan 8.290 nan 0.000 0.648 273 F N -1.054 118.879 119.950 -0.028 0.000 2.741 273 F HA 0.942 5.469 4.527 -0.000 0.000 0.313 273 F C 0.654 176.431 175.800 -0.039 0.000 1.153 273 F CA -0.217 57.730 58.000 -0.087 0.000 0.931 273 F CB 1.053 39.931 39.000 -0.203 0.000 1.335 273 F HN 2.549 nan 8.300 nan 0.000 0.460 274 G N 1.193 110.140 108.800 0.244 0.000 2.631 274 G HA2 0.025 3.985 3.960 -0.000 0.000 0.504 274 G HA3 0.025 3.985 3.960 -0.000 0.000 0.504 274 G C -2.089 172.870 174.900 0.098 0.000 1.306 274 G CA -0.864 44.343 45.100 0.179 0.000 0.897 274 G HN 0.979 nan 8.290 nan 0.000 0.520 275 N N -0.096 118.671 118.700 0.112 0.000 2.400 275 N HA 0.424 5.163 4.740 -0.000 0.000 0.288 275 N C 1.298 176.795 175.510 -0.021 0.000 1.024 275 N CA -0.191 52.882 53.050 0.037 0.000 0.894 275 N CB 2.047 40.571 38.487 0.062 0.000 1.173 275 N HN 0.373 nan 8.380 nan 0.000 0.487 276 V N 0.743 120.524 119.914 -0.222 0.000 2.407 276 V HA 0.097 4.217 4.120 -0.000 0.000 0.245 276 V C 0.898 176.977 176.094 -0.024 0.000 1.041 276 V CA 1.398 63.403 62.300 -0.491 0.000 1.040 276 V CB -0.289 31.230 31.823 -0.506 0.000 0.671 276 V HN 0.824 nan 8.190 nan 0.000 0.455 277 A N -0.686 122.165 122.820 0.052 0.000 2.606 277 A HA 0.729 5.049 4.320 -0.000 0.000 0.293 277 A C -0.345 177.298 177.584 0.099 0.000 1.082 277 A CA 0.195 52.333 52.037 0.168 0.000 0.685 277 A CB 1.701 20.843 19.000 0.237 0.000 1.284 277 A HN 0.271 nan 8.150 nan 0.000 0.408 278 T N -1.265 113.352 114.554 0.106 0.000 2.887 278 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 278 T C -0.396 174.328 174.700 0.041 0.000 1.087 278 T CA -0.846 61.288 62.100 0.058 0.000 1.009 278 T CB 0.994 69.889 68.868 0.045 0.000 1.203 278 T HN 0.591 nan 8.240 nan 0.000 0.518 279 N N 0.764 119.464 118.700 -0.000 0.000 2.525 279 N HA 0.424 5.164 4.740 -0.000 0.000 0.271 279 N C -0.345 175.129 175.510 -0.060 0.000 1.194 279 N CA -0.496 52.523 53.050 -0.052 0.000 0.964 279 N CB 0.702 39.152 38.487 -0.062 0.000 1.126 279 N HN 0.768 nan 8.380 nan 0.000 0.452 280 T N -0.367 114.113 114.554 -0.124 0.000 3.336 280 T HA 0.213 4.563 4.350 -0.000 0.000 0.384 280 T C -0.978 173.656 174.700 -0.109 0.000 1.704 280 T CA -0.896 61.147 62.100 -0.096 0.000 1.334 280 T CB -0.448 68.365 68.868 -0.091 0.000 1.131 280 T HN 0.380 nan 8.240 nan 0.000 0.684 281 D N 2.409 122.766 120.400 -0.072 0.000 6.300 281 D HA -0.073 4.567 4.640 -0.000 0.000 0.165 281 D C 1.371 177.625 176.300 -0.077 0.000 0.931 281 D CA 2.229 56.193 54.000 -0.060 0.000 0.991 281 D CB -0.728 40.051 40.800 -0.035 0.000 1.300 281 D HN 1.106 nan 8.370 nan 0.000 0.730 282 G N 1.191 109.947 108.800 -0.073 0.000 2.179 282 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 282 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 282 G C 0.013 174.846 174.900 -0.110 0.000 1.010 282 G CA 0.480 45.538 45.100 -0.070 0.000 0.736 282 G HN 0.456 nan 8.290 nan 0.000 0.513 283 K N 0.404 120.698 120.400 -0.176 0.000 2.345 283 K HA 0.322 4.642 4.320 -0.000 0.000 0.255 283 K C 1.215 177.663 176.600 -0.253 0.000 0.934 283 K CA -0.540 55.559 56.287 -0.314 0.000 0.801 283 K CB 1.170 33.292 32.500 -0.631 0.000 1.137 283 K HN 0.301 nan 8.250 nan 0.000 0.424 284 N N 1.431 120.033 118.700 -0.162 0.000 2.459 284 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 284 N C 0.351 175.856 175.510 -0.007 0.000 1.046 284 N CA 0.708 53.730 53.050 -0.047 0.000 0.904 284 N CB -0.167 38.336 38.487 0.026 0.000 0.964 284 N HN 0.568 nan 8.380 nan 0.000 0.444 285 Y N -0.598 119.682 120.300 -0.033 0.000 2.567 285 Y HA 0.647 5.197 4.550 -0.000 0.000 0.333 285 Y C -0.526 175.357 175.900 -0.027 0.000 1.106 285 Y CA -1.905 56.165 58.100 -0.049 0.000 1.157 285 Y CB 0.664 39.075 38.460 -0.081 0.000 1.277 285 Y HN -0.160 nan 8.280 nan 0.000 0.490 286 c N 2.559 121.271 118.600 0.187 0.000 2.206 286 c HA 0.479 5.049 4.570 -0.000 0.000 0.324 286 c C 1.432 175.681 174.090 0.266 0.000 1.120 286 c CA -0.019 56.393 56.329 0.138 0.000 1.546 286 c CB -0.322 42.247 42.510 0.100 0.000 2.023 286 c HN 1.148 nan 8.230 nan 0.000 0.448 287 G N 2.265 111.248 108.800 0.305 0.000 2.838 287 G HA2 0.194 4.154 3.960 -0.000 0.000 0.210 287 G HA3 0.194 4.154 3.960 -0.000 0.000 0.210 287 G C 0.401 175.574 174.900 0.454 0.000 1.153 287 G CA 0.229 45.556 45.100 0.379 0.000 0.778 287 G HN 0.630 nan 8.290 nan 0.000 0.539 288 L N 2.013 123.438 121.223 0.336 0.000 2.309 288 L HA 0.398 4.738 4.340 -0.000 0.000 0.282 288 L C -2.109 174.856 176.870 0.160 0.000 1.036 288 L CA -2.249 52.723 54.840 0.222 0.000 0.806 288 L CB 2.350 44.465 42.059 0.093 0.000 1.220 288 L HN -0.084 nan 8.230 nan 0.000 0.429 289 P HA 0.202 nan 4.420 nan 0.000 0.281 289 P C -0.440 176.844 177.300 -0.025 0.000 1.249 289 P CA -0.194 62.723 63.100 -0.305 0.000 0.810 289 P CB 1.690 32.864 31.700 -0.877 0.000 1.008 290 G N 1.152 110.024 108.800 0.121 0.000 2.671 290 G HA2 0.308 4.268 3.960 -0.000 0.000 0.275 290 G HA3 0.308 4.268 3.960 -0.000 0.000 0.275 290 G C -0.774 174.259 174.900 0.223 0.000 1.368 290 G CA -0.615 44.568 45.100 0.138 0.000 1.044 290 G HN 0.465 nan 8.290 nan 0.000 0.543 291 E N -0.190 120.145 120.200 0.226 0.000 2.200 291 E HA 0.470 4.820 4.350 -0.000 0.000 0.283 291 E C -1.317 175.538 176.600 0.424 0.000 1.015 291 E CA -0.122 56.458 56.400 0.300 0.000 0.819 291 E CB 1.478 31.368 29.700 0.315 0.000 1.081 291 E HN 0.512 nan 8.360 nan 0.000 0.397 292 Y N 0.288 120.738 120.300 0.251 0.000 2.741 292 Y HA 0.435 4.985 4.550 -0.000 0.000 0.339 292 Y C -2.129 173.822 175.900 0.086 0.000 1.226 292 Y CA -1.360 56.774 58.100 0.057 0.000 1.072 292 Y CB 1.137 39.593 38.460 -0.007 0.000 1.331 292 Y HN 0.586 nan 8.280 nan 0.000 0.453 293 W N 5.781 126.856 121.300 -0.376 0.000 2.499 293 W HA 0.344 5.004 4.660 -0.000 0.000 0.320 293 W C -0.320 176.066 176.519 -0.222 0.000 1.010 293 W CA -1.015 56.062 57.345 -0.447 0.000 1.267 293 W CB 2.138 31.016 29.460 -0.970 0.000 1.316 293 W HN 0.922 nan 8.180 nan 0.000 0.431 294 L N 5.404 126.401 121.223 -0.377 0.000 2.051 294 L HA 0.053 4.393 4.340 -0.000 0.000 0.214 294 L C 0.882 177.533 176.870 -0.366 0.000 1.076 294 L CA 2.895 57.613 54.840 -0.204 0.000 0.758 294 L CB -0.700 41.249 42.059 -0.183 0.000 0.890 294 L HN 0.675 nan 8.230 nan 0.000 0.433 295 G N -1.879 106.558 108.800 -0.605 0.000 3.101 295 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.672 295 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.672 295 G C 0.103 174.776 174.900 -0.378 0.000 1.331 295 G CA -0.050 44.859 45.100 -0.318 0.000 0.925 295 G HN 0.301 nan 8.290 nan 0.000 0.596 296 N N 0.547 119.022 118.700 -0.375 0.000 2.061 296 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 296 N C 1.528 176.754 175.510 -0.474 0.000 1.030 296 N CA 1.559 54.176 53.050 -0.721 0.000 0.856 296 N CB -0.009 37.412 38.487 -1.776 0.000 1.023 296 N HN 0.604 nan 8.380 nan 0.000 0.424 297 D N 0.969 121.207 120.400 -0.270 0.000 2.104 297 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 297 D C 1.750 178.003 176.300 -0.079 0.000 0.994 297 D CA 1.191 55.176 54.000 -0.025 0.000 0.830 297 D CB -0.100 40.708 40.800 0.014 0.000 0.959 297 D HN 0.299 nan 8.370 nan 0.000 0.452 298 K N 0.191 120.484 120.400 -0.178 0.000 2.057 298 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 298 K C 2.339 178.869 176.600 -0.116 0.000 1.049 298 K CA 0.607 56.779 56.287 -0.191 0.000 0.931 298 K CB -0.026 32.229 32.500 -0.408 0.000 0.714 298 K HN 0.166 nan 8.250 nan 0.000 0.440 299 I N 0.428 120.896 120.570 -0.169 0.000 2.252 299 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 299 I C 2.617 178.679 176.117 -0.092 0.000 1.102 299 I CA 0.885 62.109 61.300 -0.127 0.000 1.385 299 I CB -0.240 37.659 38.000 -0.168 0.000 1.064 299 I HN 0.135 nan 8.210 nan 0.000 0.414 300 S N 0.150 115.817 115.700 -0.055 0.000 2.368 300 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 300 S C 2.115 176.700 174.600 -0.025 0.000 1.030 300 S CA 1.482 59.677 58.200 -0.008 0.000 0.999 300 S CB -0.240 63.036 63.200 0.126 0.000 0.844 300 S HN 0.397 nan 8.310 nan 0.000 0.459 301 Q N 0.555 120.352 119.800 -0.006 0.000 2.079 301 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 301 Q C 2.236 178.233 176.000 -0.006 0.000 0.974 301 Q CA 1.387 57.193 55.803 0.005 0.000 0.840 301 Q CB -0.425 28.331 28.738 0.029 0.000 0.898 301 Q HN 0.608 nan 8.270 nan 0.000 0.430 302 L N 0.406 121.627 121.223 -0.003 0.000 1.976 302 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 302 L C 2.767 179.610 176.870 -0.045 0.000 1.071 302 L CA 1.977 56.817 54.840 -0.001 0.000 0.746 302 L CB -1.084 40.994 42.059 0.032 0.000 0.890 302 L HN 0.349 nan 8.230 nan 0.000 0.432 303 T N -2.404 112.087 114.554 -0.104 0.000 2.778 303 T HA -0.263 4.087 4.350 -0.000 0.000 0.269 303 T C 1.909 176.535 174.700 -0.123 0.000 1.050 303 T CA 1.165 63.161 62.100 -0.174 0.000 1.137 303 T CB -0.340 68.275 68.868 -0.422 0.000 0.860 303 T HN 0.265 nan 8.240 nan 0.000 0.468 304 R N -0.230 120.217 120.500 -0.088 0.000 2.310 304 R HA 0.349 4.689 4.340 -0.000 0.000 0.202 304 R C 2.316 178.590 176.300 -0.043 0.000 0.933 304 R CA 0.171 56.235 56.100 -0.059 0.000 1.054 304 R CB -0.208 30.069 30.300 -0.038 0.000 0.985 304 R HN 0.482 nan 8.270 nan 0.000 0.489 305 M N -0.574 119.000 119.600 -0.043 0.000 2.229 305 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 305 M C 0.954 177.221 176.300 -0.055 0.000 1.063 305 M CA 1.091 56.366 55.300 -0.041 0.000 1.114 305 M CB 0.269 32.844 32.600 -0.041 0.000 1.387 305 M HN 0.178 nan 8.290 nan 0.000 0.420 306 G N -0.592 108.169 108.800 -0.065 0.000 2.356 306 G HA2 0.309 4.268 3.960 -0.000 0.000 0.294 306 G HA3 0.309 4.268 3.960 -0.000 0.000 0.294 306 G C -3.074 171.788 174.900 -0.065 0.000 1.423 306 G CA -1.051 44.003 45.100 -0.076 0.000 0.806 306 G HN -0.151 nan 8.290 nan 0.000 0.527 307 P HA 0.225 nan 4.420 nan 0.000 0.260 307 P C -0.342 176.978 177.300 0.034 0.000 1.172 307 P CA 0.648 63.759 63.100 0.018 0.000 0.760 307 P CB 0.593 32.353 31.700 0.100 0.000 0.773 308 T N 2.465 117.046 114.554 0.046 0.000 2.876 308 T HA 0.402 4.752 4.350 -0.000 0.000 0.289 308 T C -0.173 174.602 174.700 0.124 0.000 1.014 308 T CA -0.764 61.389 62.100 0.089 0.000 0.986 308 T CB 1.749 70.655 68.868 0.063 0.000 1.021 308 T HN 0.435 nan 8.240 nan 0.000 0.458 309 E N 1.799 122.105 120.200 0.176 0.000 2.207 309 E HA 0.724 5.074 4.350 -0.000 0.000 0.270 309 E C -1.266 175.450 176.600 0.194 0.000 0.927 309 E CA -1.132 55.338 56.400 0.116 0.000 0.799 309 E CB 1.746 31.579 29.700 0.223 0.000 1.172 309 E HN 0.325 nan 8.360 nan 0.000 0.404 310 L N 2.712 123.943 121.223 0.013 0.000 2.346 310 L HA 0.508 4.848 4.340 -0.000 0.000 0.274 310 L C -1.745 175.016 176.870 -0.181 0.000 1.007 310 L CA -1.032 53.775 54.840 -0.056 0.000 0.818 310 L CB 1.782 43.559 42.059 -0.471 0.000 1.284 310 L HN 0.668 nan 8.230 nan 0.000 0.424 311 L N 6.255 127.381 121.223 -0.162 0.000 2.377 311 L HA 0.608 4.948 4.340 -0.000 0.000 0.270 311 L C -1.324 175.390 176.870 -0.261 0.000 0.991 311 L CA -0.116 54.531 54.840 -0.321 0.000 0.851 311 L CB 0.994 42.579 42.059 -0.790 0.000 1.218 311 L HN 0.572 nan 8.230 nan 0.000 0.420 312 I N 4.419 124.874 120.570 -0.191 0.000 2.321 312 I HA 0.398 4.567 4.170 -0.000 0.000 0.291 312 I C -0.147 175.776 176.117 -0.324 0.000 0.998 312 I CA -0.316 60.860 61.300 -0.207 0.000 1.227 312 I CB 1.183 39.095 38.000 -0.147 0.000 1.368 312 I HN 0.592 nan 8.210 nan 0.000 0.466 313 E N 7.788 127.805 120.200 -0.305 0.000 2.256 313 E HA 0.730 5.080 4.350 -0.000 0.000 0.267 313 E C -0.792 175.628 176.600 -0.299 0.000 0.892 313 E CA -0.894 55.310 56.400 -0.325 0.000 0.775 313 E CB 2.579 32.111 29.700 -0.279 0.000 1.207 313 E HN 0.535 nan 8.360 nan 0.000 0.420 314 M N -0.052 119.351 119.600 -0.329 0.000 2.569 314 M HA 0.603 5.083 4.480 -0.000 0.000 0.279 314 M C -1.399 174.793 176.300 -0.180 0.000 1.253 314 M CA -0.846 54.319 55.300 -0.225 0.000 0.867 314 M CB 2.685 35.164 32.600 -0.202 0.000 1.727 314 M HN 0.416 nan 8.290 nan 0.000 0.467 315 E N 1.630 121.797 120.200 -0.055 0.000 2.292 315 E HA 0.373 4.723 4.350 -0.000 0.000 0.272 315 E C -1.778 174.876 176.600 0.091 0.000 0.881 315 E CA -0.589 55.812 56.400 0.003 0.000 0.754 315 E CB 2.360 32.002 29.700 -0.097 0.000 1.201 315 E HN 0.824 nan 8.360 nan 0.000 0.425 316 D N 1.503 122.053 120.400 0.251 0.000 2.478 316 D HA 0.085 4.725 4.640 -0.000 0.000 0.269 316 D C 0.330 176.651 176.300 0.035 0.000 1.232 316 D CA -0.339 53.811 54.000 0.250 0.000 1.059 316 D CB 0.267 41.160 40.800 0.155 0.000 1.104 316 D HN 0.505 nan 8.370 nan 0.000 0.566 317 W N -1.023 120.397 121.300 0.200 0.000 3.077 317 W HA 0.188 4.848 4.660 -0.000 0.000 0.245 317 W C 1.350 177.907 176.519 0.064 0.000 1.316 317 W CA -0.211 57.170 57.345 0.061 0.000 1.537 317 W CB 0.119 29.569 29.460 -0.016 0.000 1.131 317 W HN 0.174 nan 8.180 nan 0.000 0.695 318 K N -0.672 119.863 120.400 0.225 0.000 2.354 318 K HA 0.298 4.618 4.320 -0.000 0.000 0.194 318 K C 1.623 178.280 176.600 0.093 0.000 1.038 318 K CA 0.849 57.223 56.287 0.146 0.000 1.052 318 K CB 0.872 33.440 32.500 0.113 0.000 0.861 318 K HN 0.164 nan 8.250 nan 0.000 0.535 319 G N 1.236 110.081 108.800 0.076 0.000 2.278 319 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.210 319 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.210 319 G C -0.094 174.842 174.900 0.061 0.000 1.000 319 G CA -0.266 44.860 45.100 0.044 0.000 0.635 319 G HN 0.242 nan 8.290 nan 0.000 0.495 320 D N 1.821 122.291 120.400 0.117 0.000 2.390 320 D HA 0.471 5.110 4.640 -0.000 0.000 0.236 320 D C 0.636 177.038 176.300 0.170 0.000 1.189 320 D CA 0.992 55.089 54.000 0.162 0.000 0.887 320 D CB 0.746 41.709 40.800 0.270 0.000 1.198 320 D HN 0.767 nan 8.370 nan 0.000 0.444 321 K N -1.539 118.866 120.400 0.008 0.000 2.542 321 K HA 0.625 4.945 4.320 -0.000 0.000 0.259 321 K C -1.083 175.251 176.600 -0.443 0.000 0.932 321 K CA -1.000 55.158 56.287 -0.216 0.000 0.820 321 K CB 1.833 34.236 32.500 -0.162 0.000 1.345 321 K HN 0.203 nan 8.250 nan 0.000 0.432 322 V N -1.556 117.906 119.914 -0.753 0.000 3.040 322 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 322 V C -1.100 174.636 176.094 -0.597 0.000 1.115 322 V CA -1.061 60.794 62.300 -0.742 0.000 0.998 322 V CB 1.614 32.735 31.823 -1.170 0.000 1.042 322 V HN 0.999 nan 8.190 nan 0.000 0.433 323 K N 1.663 121.788 120.400 -0.458 0.000 2.400 323 K HA 0.992 5.312 4.320 -0.000 0.000 0.246 323 K C -0.818 175.581 176.600 -0.336 0.000 0.995 323 K CA -0.621 55.432 56.287 -0.390 0.000 0.840 323 K CB 2.524 34.849 32.500 -0.293 0.000 1.293 323 K HN 1.385 nan 8.250 nan 0.000 0.445 324 A N 1.726 124.379 122.820 -0.279 0.000 2.385 324 A HA 0.354 4.674 4.320 -0.000 0.000 0.290 324 A C -1.729 175.794 177.584 -0.101 0.000 1.094 324 A CA -0.648 51.325 52.037 -0.107 0.000 0.729 324 A CB 0.695 19.695 19.000 0.001 0.000 1.194 324 A HN 0.754 nan 8.150 nan 0.000 0.442 325 H N 1.876 120.733 119.070 -0.354 0.000 2.492 325 H HA 0.631 5.187 4.556 -0.000 0.000 0.345 325 H C -1.881 173.158 175.328 -0.481 0.000 1.136 325 H CA -0.268 55.608 56.048 -0.286 0.000 1.202 325 H CB 1.280 30.905 29.762 -0.229 0.000 1.524 325 H HN 0.606 nan 8.280 nan 0.000 0.506 326 Y N 1.817 121.968 120.300 -0.249 0.000 2.338 326 Y HA 0.216 4.766 4.550 -0.000 0.000 0.333 326 Y C 1.228 177.011 175.900 -0.195 0.000 0.968 326 Y CA -0.261 57.785 58.100 -0.092 0.000 1.123 326 Y CB 2.276 40.685 38.460 -0.084 0.000 1.165 326 Y HN 0.864 nan 8.280 nan 0.000 0.452 327 G N 2.048 110.836 108.800 -0.021 0.000 2.432 327 G HA2 0.113 4.072 3.960 -0.000 0.000 0.219 327 G HA3 0.113 4.072 3.960 -0.000 0.000 0.219 327 G C 0.587 175.183 174.900 -0.507 0.000 1.135 327 G CA 0.770 45.645 45.100 -0.376 0.000 0.767 327 G HN 0.826 nan 8.290 nan 0.000 0.550 328 G N -1.177 107.529 108.800 -0.157 0.000 2.542 328 G HA2 0.524 4.484 3.960 -0.000 0.000 0.311 328 G HA3 0.524 4.484 3.960 -0.000 0.000 0.311 328 G C -1.977 172.990 174.900 0.111 0.000 1.298 328 G CA -0.682 44.377 45.100 -0.068 0.000 0.973 328 G HN 0.149 nan 8.290 nan 0.000 0.487 329 F N 2.108 122.004 119.950 -0.091 0.000 2.605 329 F HA 0.708 5.235 4.527 -0.000 0.000 0.320 329 F C -0.492 175.254 175.800 -0.091 0.000 1.159 329 F CA -0.969 56.966 58.000 -0.108 0.000 0.999 329 F CB 2.103 41.050 39.000 -0.089 0.000 1.258 329 F HN 0.712 nan 8.300 nan 0.000 0.464 330 T N 2.853 117.135 114.554 -0.454 0.000 2.933 330 T HA 0.775 5.125 4.350 -0.000 0.000 0.305 330 T C -1.892 172.503 174.700 -0.509 0.000 1.092 330 T CA -0.796 61.011 62.100 -0.488 0.000 1.008 330 T CB 1.483 70.229 68.868 -0.204 0.000 1.102 330 T HN 0.472 nan 8.240 nan 0.000 0.469 331 V N 3.681 123.348 119.914 -0.412 0.000 2.443 331 V HA 0.423 4.542 4.120 -0.000 0.000 0.293 331 V C -0.202 175.909 176.094 0.028 0.000 1.021 331 V CA -0.875 61.347 62.300 -0.131 0.000 0.848 331 V CB 1.604 33.395 31.823 -0.054 0.000 0.998 331 V HN 0.896 nan 8.190 nan 0.000 0.424 332 Q N 2.784 122.654 119.800 0.116 0.000 2.584 332 Q HA 0.211 4.551 4.340 -0.000 0.000 0.218 332 Q C 0.376 176.485 176.000 0.181 0.000 1.079 332 Q CA -0.150 55.724 55.803 0.118 0.000 1.008 332 Q CB 0.531 29.340 28.738 0.119 0.000 1.267 332 Q HN 0.945 nan 8.270 nan 0.000 0.586 333 N N -0.913 117.844 118.700 0.095 0.000 2.294 333 N HA -0.087 4.653 4.740 -0.000 0.000 0.248 333 N C 0.688 176.061 175.510 -0.228 0.000 1.300 333 N CA -0.030 53.057 53.050 0.061 0.000 0.925 333 N CB 0.289 38.797 38.487 0.034 0.000 1.188 333 N HN 0.679 nan 8.380 nan 0.000 0.512 334 E N -0.989 118.968 120.200 -0.406 0.000 2.153 334 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 334 E C 1.560 177.982 176.600 -0.296 0.000 0.988 334 E CA 1.194 57.151 56.400 -0.739 0.000 0.811 334 E CB -0.371 29.185 29.700 -0.241 0.000 0.746 334 E HN 0.677 nan 8.360 nan 0.000 0.466 335 A N 0.731 123.465 122.820 -0.143 0.000 2.121 335 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 335 A C 1.523 179.056 177.584 -0.085 0.000 1.154 335 A CA 0.961 52.945 52.037 -0.088 0.000 0.679 335 A CB -0.133 18.839 19.000 -0.046 0.000 0.795 335 A HN 0.242 nan 8.150 nan 0.000 0.458 336 N N -0.494 118.165 118.700 -0.068 0.000 2.273 336 N HA 0.119 4.859 4.740 -0.000 0.000 0.231 336 N C -0.626 174.937 175.510 0.088 0.000 1.134 336 N CA -0.015 53.050 53.050 0.025 0.000 0.856 336 N CB 0.459 39.007 38.487 0.102 0.000 1.068 336 N HN 0.313 nan 8.380 nan 0.000 0.510 337 K N 0.100 120.475 120.400 -0.041 0.000 3.016 337 K HA -0.238 4.082 4.320 -0.000 0.000 0.262 337 K C -0.858 175.993 176.600 0.418 0.000 1.043 337 K CA 0.319 56.695 56.287 0.148 0.000 0.761 337 K CB -1.950 30.555 32.500 0.007 0.000 1.230 337 K HN 0.288 nan 8.250 nan 0.000 0.485 338 Y N -2.030 118.495 120.300 0.375 0.000 3.491 338 Y HA -0.321 4.229 4.550 -0.000 0.000 0.215 338 Y C 0.833 177.054 175.900 0.535 0.000 1.219 338 Y CA 1.217 59.528 58.100 0.353 0.000 1.485 338 Y CB -2.286 36.294 38.460 0.201 0.000 1.450 338 Y HN 0.507 nan 8.280 nan 0.000 0.603 339 Q N 0.844 120.977 119.800 0.556 0.000 2.304 339 Q HA 0.206 4.546 4.340 -0.000 0.000 0.315 339 Q C 0.333 176.452 176.000 0.197 0.000 1.075 339 Q CA 0.209 56.260 55.803 0.412 0.000 0.988 339 Q CB 0.435 29.342 28.738 0.282 0.000 1.146 339 Q HN 0.597 nan 8.270 nan 0.000 0.383 340 I N 2.235 122.796 120.570 -0.014 0.000 2.577 340 I HA 0.432 4.602 4.170 -0.000 0.000 0.305 340 I C -0.889 175.078 176.117 -0.249 0.000 0.986 340 I CA -0.179 60.915 61.300 -0.345 0.000 1.189 340 I CB 1.679 38.987 38.000 -1.153 0.000 1.355 340 I HN 0.595 nan 8.210 nan 0.000 0.476 341 S N 6.051 121.628 115.700 -0.204 0.000 2.566 341 S HA 0.721 5.191 4.470 -0.000 0.000 0.273 341 S C -1.331 173.229 174.600 -0.068 0.000 1.157 341 S CA -0.462 57.662 58.200 -0.128 0.000 0.938 341 S CB 1.365 64.513 63.200 -0.088 0.000 1.087 341 S HN 0.715 nan 8.310 nan 0.000 0.474 342 V N 2.153 122.017 119.914 -0.083 0.000 3.120 342 V HA 0.927 5.047 4.120 -0.000 0.000 0.303 342 V C -1.075 175.052 176.094 0.055 0.000 1.238 342 V CA -0.892 61.375 62.300 -0.055 0.000 1.008 342 V CB 1.629 33.211 31.823 -0.402 0.000 1.064 342 V HN 1.068 nan 8.190 nan 0.000 0.434 343 N N 0.476 119.287 118.700 0.184 0.000 3.449 343 N HA 0.436 5.175 4.740 -0.000 0.000 0.312 343 N C -0.859 174.798 175.510 0.245 0.000 1.582 343 N CA -0.527 52.653 53.050 0.216 0.000 0.850 343 N CB 0.525 39.072 38.487 0.099 0.000 1.822 343 N HN 0.831 nan 8.380 nan 0.000 0.577 344 K N -1.040 119.450 120.400 0.150 0.000 3.451 344 K HA -0.271 4.049 4.320 -0.000 0.000 0.273 344 K C -1.192 175.447 176.600 0.063 0.000 0.944 344 K CA 0.343 56.681 56.287 0.086 0.000 0.734 344 K CB -1.764 30.740 32.500 0.006 0.000 1.437 344 K HN 0.513 nan 8.250 nan 0.000 0.454 345 Y N 1.694 121.960 120.300 -0.056 0.000 2.411 345 Y HA 0.177 4.727 4.550 -0.000 0.000 0.333 345 Y C 0.204 176.007 175.900 -0.161 0.000 1.186 345 Y CA -0.011 57.926 58.100 -0.272 0.000 1.381 345 Y CB 0.704 39.044 38.460 -0.200 0.000 1.273 345 Y HN 0.209 nan 8.280 nan 0.000 0.546 346 R N 4.136 123.878 120.500 -1.264 0.000 2.658 346 R HA 0.643 4.982 4.340 -0.000 0.000 0.287 346 R C -0.878 174.848 176.300 -0.956 0.000 1.209 346 R CA -0.447 55.092 56.100 -0.935 0.000 1.046 346 R CB 1.171 31.216 30.300 -0.425 0.000 1.247 346 R HN 0.989 nan 8.270 nan 0.000 0.405 347 G N -0.257 108.023 108.800 -0.868 0.000 2.428 347 G HA2 0.356 4.316 3.960 -0.000 0.000 0.304 347 G HA3 0.356 4.316 3.960 -0.000 0.000 0.304 347 G C -0.144 174.657 174.900 -0.165 0.000 1.303 347 G CA -0.202 44.650 45.100 -0.414 0.000 0.825 347 G HN 0.389 nan 8.290 nan 0.000 0.484 348 T N -3.207 111.257 114.554 -0.149 0.000 3.043 348 T HA 0.520 4.870 4.350 -0.000 0.000 0.272 348 T C 1.563 176.151 174.700 -0.187 0.000 0.990 348 T CA 1.415 63.435 62.100 -0.134 0.000 0.897 348 T CB 0.944 69.693 68.868 -0.198 0.000 1.111 348 T HN 1.289 nan 8.240 nan 0.000 0.529 349 A N 1.163 123.883 122.820 -0.167 0.000 2.169 349 A HA 0.724 5.044 4.320 -0.000 0.000 0.210 349 A C 1.371 179.104 177.584 0.250 0.000 1.168 349 A CA 0.253 52.149 52.037 -0.235 0.000 0.813 349 A CB -0.477 18.140 19.000 -0.640 0.000 0.861 349 A HN 1.538 nan 8.150 nan 0.000 0.481 350 G N -0.197 108.811 108.800 0.346 0.000 3.209 350 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 350 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 350 G C -0.334 174.690 174.900 0.207 0.000 1.065 350 G CA -0.163 45.126 45.100 0.314 0.000 0.812 350 G HN 0.489 nan 8.290 nan 0.000 0.573 351 N N 1.325 119.786 118.700 -0.398 0.000 2.991 351 N HA 0.278 5.018 4.740 -0.000 0.000 0.324 351 N C 1.979 177.413 175.510 -0.127 0.000 1.208 351 N CA 0.637 53.281 53.050 -0.676 0.000 1.190 351 N CB -0.168 37.673 38.487 -1.076 0.000 1.443 351 N HN 0.919 nan 8.380 nan 0.000 0.542 352 A N 1.791 124.625 122.820 0.023 0.000 1.940 352 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 352 A C 2.004 179.554 177.584 -0.056 0.000 1.176 352 A CA 0.988 52.906 52.037 -0.200 0.000 0.631 352 A CB -0.272 18.175 19.000 -0.921 0.000 0.814 352 A HN 0.585 nan 8.150 nan 0.000 0.446 353 L N -1.747 119.514 121.223 0.065 0.000 2.027 353 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 353 L C 2.816 179.698 176.870 0.019 0.000 1.074 353 L CA 1.729 56.618 54.840 0.081 0.000 0.745 353 L CB -0.521 41.457 42.059 -0.135 0.000 0.898 353 L HN 0.407 nan 8.230 nan 0.000 0.433 354 M N -1.100 118.521 119.600 0.035 0.000 2.394 354 M HA -0.058 4.422 4.480 -0.000 0.000 0.266 354 M C 1.081 177.367 176.300 -0.023 0.000 1.098 354 M CA 1.057 56.366 55.300 0.014 0.000 1.149 354 M CB 0.016 32.670 32.600 0.091 0.000 1.369 354 M HN 0.115 nan 8.290 nan 0.000 0.450 355 D N -0.255 120.117 120.400 -0.045 0.000 2.423 355 D HA 0.265 4.905 4.640 -0.000 0.000 0.212 355 D C 0.893 177.151 176.300 -0.070 0.000 1.060 355 D CA 0.844 54.810 54.000 -0.056 0.000 0.872 355 D CB 0.552 41.315 40.800 -0.062 0.000 1.012 355 D HN 0.341 nan 8.370 nan 0.000 0.503 356 G N 0.939 109.688 108.800 -0.085 0.000 2.756 356 G HA2 0.060 4.019 3.960 -0.000 0.000 0.678 356 G HA3 0.060 4.019 3.960 -0.000 0.000 0.678 356 G C 0.057 174.904 174.900 -0.088 0.000 1.349 356 G CA -0.564 44.473 45.100 -0.106 0.000 0.847 356 G HN 0.461 nan 8.290 nan 0.000 0.548 357 A N 0.194 122.959 122.820 -0.092 0.000 2.580 357 A HA 0.512 4.832 4.320 -0.000 0.000 0.244 357 A C 1.871 179.430 177.584 -0.043 0.000 1.045 357 A CA 1.509 53.504 52.037 -0.069 0.000 0.761 357 A CB -0.061 18.889 19.000 -0.083 0.000 0.962 357 A HN 2.405 nan 8.150 nan 0.000 0.512 358 S N 1.814 117.505 115.700 -0.014 0.000 2.428 358 S HA -0.153 4.317 4.470 -0.000 0.000 0.230 358 S C 1.372 175.973 174.600 0.001 0.000 1.014 358 S CA 1.010 59.211 58.200 0.002 0.000 0.957 358 S CB -0.130 63.090 63.200 0.033 0.000 0.784 358 S HN 0.896 nan 8.310 nan 0.000 0.499 359 Q N 1.189 120.987 119.800 -0.002 0.000 2.253 359 Q HA 0.355 4.695 4.340 -0.000 0.000 0.210 359 Q C -0.063 175.926 176.000 -0.018 0.000 0.907 359 Q CA -0.039 55.762 55.803 -0.004 0.000 0.948 359 Q CB -0.452 28.288 28.738 0.003 0.000 1.033 359 Q HN 0.534 nan 8.270 nan 0.000 0.471 360 L N 0.898 122.104 121.223 -0.029 0.000 2.341 360 L HA 0.594 4.934 4.340 -0.000 0.000 0.267 360 L C -0.256 176.594 176.870 -0.033 0.000 1.009 360 L CA -0.946 53.871 54.840 -0.040 0.000 0.819 360 L CB 2.016 44.038 42.059 -0.061 0.000 1.323 360 L HN 0.057 nan 8.230 nan 0.000 0.425 361 M N 0.969 120.549 119.600 -0.033 0.000 2.456 361 M HA 0.441 4.920 4.480 -0.000 0.000 0.324 361 M C 0.735 177.017 176.300 -0.031 0.000 1.124 361 M CA -0.287 54.997 55.300 -0.027 0.000 0.959 361 M CB 1.244 33.831 32.600 -0.021 0.000 1.692 361 M HN 0.826 nan 8.290 nan 0.000 0.444 362 G N 2.257 111.040 108.800 -0.027 0.000 2.652 362 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.318 362 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.318 362 G C 0.814 175.693 174.900 -0.036 0.000 1.295 362 G CA 1.004 46.087 45.100 -0.027 0.000 0.999 362 G HN 0.869 nan 8.290 nan 0.000 0.548 363 E N -0.043 120.137 120.200 -0.034 0.000 2.136 363 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 363 E C 2.365 178.931 176.600 -0.056 0.000 1.019 363 E CA 1.711 58.088 56.400 -0.039 0.000 0.819 363 E CB -0.202 29.479 29.700 -0.032 0.000 0.739 363 E HN 0.478 nan 8.360 nan 0.000 0.458 364 N N 0.088 118.752 118.700 -0.059 0.000 2.289 364 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 364 N C 1.783 177.239 175.510 -0.090 0.000 1.016 364 N CA 0.845 53.848 53.050 -0.079 0.000 0.872 364 N CB -0.262 38.183 38.487 -0.070 0.000 0.973 364 N HN 0.241 nan 8.380 nan 0.000 0.433 365 R N 0.860 121.316 120.500 -0.074 0.000 2.066 365 R HA -0.043 4.297 4.340 -0.000 0.000 0.224 365 R C 2.037 178.283 176.300 -0.090 0.000 1.122 365 R CA 1.603 57.655 56.100 -0.079 0.000 0.974 365 R CB -0.399 29.866 30.300 -0.058 0.000 0.871 365 R HN 0.265 nan 8.270 nan 0.000 0.435 366 T N -0.047 114.462 114.554 -0.075 0.000 2.881 366 T HA -0.198 4.152 4.350 -0.000 0.000 0.270 366 T C 1.934 176.577 174.700 -0.094 0.000 1.068 366 T CA 1.517 63.572 62.100 -0.076 0.000 1.131 366 T CB -0.413 68.422 68.868 -0.054 0.000 0.871 366 T HN 0.492 nan 8.240 nan 0.000 0.479 367 M N 1.787 121.328 119.600 -0.099 0.000 2.686 367 M HA 0.171 4.651 4.480 -0.000 0.000 0.246 367 M C 1.400 177.611 176.300 -0.149 0.000 1.096 367 M CA 1.196 56.430 55.300 -0.110 0.000 1.076 367 M CB -0.600 31.932 32.600 -0.114 0.000 1.504 367 M HN 0.281 nan 8.290 nan 0.000 0.524 368 T N -2.120 112.329 114.554 -0.174 0.000 3.085 368 T HA 0.433 4.783 4.350 -0.000 0.000 0.264 368 T C 0.360 174.839 174.700 -0.368 0.000 1.019 368 T CA -0.503 61.454 62.100 -0.238 0.000 0.910 368 T CB -0.291 68.462 68.868 -0.191 0.000 1.059 368 T HN 0.381 nan 8.240 nan 0.000 0.542 369 I N 2.513 122.917 120.570 -0.277 0.000 2.496 369 I HA 0.199 4.369 4.170 -0.000 0.000 0.285 369 I C 1.514 177.426 176.117 -0.342 0.000 1.080 369 I CA -0.593 60.554 61.300 -0.255 0.000 1.404 369 I CB 0.767 38.686 38.000 -0.136 0.000 1.403 369 I HN 0.237 nan 8.210 nan 0.000 0.539 370 H N 3.121 122.169 119.070 -0.037 0.000 2.486 370 H HA 0.057 4.613 4.556 -0.000 0.000 0.287 370 H C 0.641 175.880 175.328 -0.148 0.000 1.010 370 H CA 0.119 56.133 56.048 -0.058 0.000 1.324 370 H CB 0.004 29.742 29.762 -0.039 0.000 1.446 370 H HN 0.514 nan 8.280 nan 0.000 0.537 371 N N 0.850 119.509 118.700 -0.069 0.000 2.301 371 N HA -0.057 4.683 4.740 -0.000 0.000 0.267 371 N C 1.251 176.684 175.510 -0.129 0.000 1.304 371 N CA 1.410 54.386 53.050 -0.123 0.000 0.851 371 N CB 0.125 38.558 38.487 -0.090 0.000 1.070 371 N HN 0.624 nan 8.380 nan 0.000 0.483 372 G N 2.498 111.199 108.800 -0.165 0.000 2.217 372 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.246 372 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.246 372 G C 0.236 174.961 174.900 -0.292 0.000 0.990 372 G CA 0.230 45.213 45.100 -0.194 0.000 0.627 372 G HN 0.517 nan 8.290 nan 0.000 0.522 373 M N 0.216 119.702 119.600 -0.189 0.000 2.198 373 M HA 0.626 5.106 4.480 -0.000 0.000 0.315 373 M C 0.635 176.923 176.300 -0.021 0.000 1.134 373 M CA -0.627 54.598 55.300 -0.125 0.000 1.171 373 M CB -0.328 32.320 32.600 0.080 0.000 1.413 373 M HN 0.019 nan 8.290 nan 0.000 0.467 374 F N -0.061 120.067 119.950 0.297 0.000 2.411 374 F HA 0.454 4.981 4.527 -0.000 0.000 0.324 374 F C -0.013 176.023 175.800 0.394 0.000 1.086 374 F CA -0.769 57.457 58.000 0.376 0.000 1.028 374 F CB 0.466 39.627 39.000 0.268 0.000 1.284 374 F HN 0.298 nan 8.300 nan 0.000 0.501 375 F N 0.825 121.061 119.950 0.476 0.000 2.410 375 F HA 0.483 5.010 4.527 -0.000 0.000 0.348 375 F C 0.013 176.027 175.800 0.357 0.000 1.106 375 F CA 0.126 58.177 58.000 0.085 0.000 1.163 375 F CB 0.591 39.526 39.000 -0.109 0.000 1.129 375 F HN 0.259 nan 8.300 nan 0.000 0.516 376 S N 2.426 118.093 115.700 -0.056 0.000 2.542 376 S HA 0.715 5.185 4.470 -0.000 0.000 0.293 376 S C -0.518 174.120 174.600 0.064 0.000 1.089 376 S CA -0.735 57.593 58.200 0.214 0.000 0.961 376 S CB 1.931 65.271 63.200 0.234 0.000 1.062 376 S HN 0.755 nan 8.310 nan 0.000 0.483 377 T N -0.905 113.799 114.554 0.251 0.000 2.864 377 T HA 0.464 4.814 4.350 -0.000 0.000 0.289 377 T C 0.646 175.437 174.700 0.152 0.000 1.082 377 T CA -0.817 61.377 62.100 0.158 0.000 1.009 377 T CB 0.398 69.411 68.868 0.241 0.000 1.234 377 T HN 0.630 nan 8.240 nan 0.000 0.526 378 Y N 0.541 120.935 120.300 0.156 0.000 2.421 378 Y HA 0.080 4.630 4.550 -0.000 0.000 0.292 378 Y C 1.366 177.324 175.900 0.096 0.000 1.136 378 Y CA 1.272 59.436 58.100 0.106 0.000 1.255 378 Y CB -0.627 37.891 38.460 0.096 0.000 0.991 378 Y HN 0.659 nan 8.280 nan 0.000 0.552 379 D N -0.042 120.214 120.400 -0.240 0.000 2.402 379 D HA 0.128 4.768 4.640 -0.000 0.000 0.216 379 D C -0.034 176.236 176.300 -0.051 0.000 1.128 379 D CA -0.157 53.775 54.000 -0.113 0.000 0.833 379 D CB 0.027 40.689 40.800 -0.230 0.000 0.971 379 D HN 0.275 nan 8.370 nan 0.000 0.503 380 R N 1.172 121.671 120.500 -0.002 0.000 2.797 380 R HA 0.178 4.517 4.340 -0.000 0.000 0.274 380 R C -1.875 174.431 176.300 0.010 0.000 1.652 380 R CA -0.451 55.606 56.100 -0.072 0.000 1.175 380 R CB 0.264 30.460 30.300 -0.173 0.000 1.283 380 R HN -0.181 nan 8.270 nan 0.000 0.513 381 D N 1.641 122.035 120.400 -0.011 0.000 2.338 381 D HA 0.163 4.803 4.640 -0.000 0.000 0.255 381 D C -0.387 175.932 176.300 0.033 0.000 1.237 381 D CA 0.228 54.250 54.000 0.036 0.000 0.883 381 D CB 0.778 41.583 40.800 0.009 0.000 1.087 381 D HN 0.405 nan 8.370 nan 0.000 0.485 382 N N 2.788 121.561 118.700 0.121 0.000 2.240 382 N HA 0.075 4.815 4.740 -0.000 0.000 0.240 382 N C -0.825 174.859 175.510 0.289 0.000 1.277 382 N CA -0.371 52.776 53.050 0.161 0.000 0.873 382 N CB 0.345 38.942 38.487 0.182 0.000 1.222 382 N HN 0.558 nan 8.380 nan 0.000 0.507 383 D N -1.154 119.399 120.400 0.254 0.000 2.393 383 D HA 0.225 4.865 4.640 -0.000 0.000 0.246 383 D C 1.249 177.714 176.300 0.275 0.000 1.275 383 D CA -0.379 53.798 54.000 0.295 0.000 0.979 383 D CB 0.350 41.334 40.800 0.308 0.000 1.101 383 D HN -0.024 nan 8.370 nan 0.000 0.505 384 G N -1.326 107.629 108.800 0.259 0.000 3.814 384 G HA2 0.143 4.103 3.960 -0.000 0.000 0.293 384 G HA3 0.143 4.103 3.960 -0.000 0.000 0.293 384 G C -1.164 173.892 174.900 0.260 0.000 1.243 384 G CA -0.686 44.543 45.100 0.214 0.000 1.053 384 G HN 0.379 nan 8.290 nan 0.000 0.562 385 W N 1.798 123.133 121.300 0.058 0.000 2.336 385 W HA 0.564 5.224 4.660 -0.000 0.000 0.315 385 W C -0.782 175.752 176.519 0.026 0.000 1.016 385 W CA -2.231 55.133 57.345 0.031 0.000 1.318 385 W CB 0.493 29.965 29.460 0.019 0.000 1.247 385 W HN -0.146 nan 8.180 nan 0.000 0.414 386 L N 7.830 129.190 121.223 0.227 0.000 2.363 386 L HA 0.290 4.630 4.340 -0.000 0.000 0.286 386 L C 0.936 177.753 176.870 -0.089 0.000 1.106 386 L CA 0.062 54.929 54.840 0.045 0.000 0.859 386 L CB -0.327 41.774 42.059 0.070 0.000 1.223 386 L HN 0.426 nan 8.230 nan 0.000 0.446 387 T N -1.869 112.538 114.554 -0.244 0.000 2.864 387 T HA 0.446 4.796 4.350 -0.000 0.000 0.289 387 T C 0.631 175.208 174.700 -0.206 0.000 1.082 387 T CA -0.073 61.838 62.100 -0.314 0.000 1.009 387 T CB 1.998 70.474 68.868 -0.653 0.000 1.234 387 T HN 0.393 nan 8.240 nan 0.000 0.526 388 S N -1.351 114.245 115.700 -0.174 0.000 2.549 388 S HA 0.207 4.677 4.470 -0.000 0.000 0.225 388 S C 0.213 174.736 174.600 -0.129 0.000 1.039 388 S CA -0.194 57.934 58.200 -0.120 0.000 0.942 388 S CB -0.118 63.034 63.200 -0.079 0.000 0.881 388 S HN 0.769 nan 8.310 nan 0.000 0.503 389 D N 4.236 124.533 120.400 -0.171 0.000 2.352 389 D HA 0.249 4.889 4.640 -0.000 0.000 0.245 389 D C -1.375 174.816 176.300 -0.182 0.000 1.224 389 D CA -2.023 51.884 54.000 -0.154 0.000 0.879 389 D CB 1.595 42.301 40.800 -0.156 0.000 1.057 389 D HN 0.077 nan 8.370 nan 0.000 0.491 390 P HA -0.183 nan 4.420 nan 0.000 0.219 390 P C 1.064 178.293 177.300 -0.119 0.000 1.144 390 P CA 0.864 63.899 63.100 -0.108 0.000 0.806 390 P CB 0.381 32.045 31.700 -0.060 0.000 0.771 391 R N 0.169 120.593 120.500 -0.126 0.000 2.153 391 R HA 0.037 4.377 4.340 -0.000 0.000 0.218 391 R C 1.101 177.283 176.300 -0.196 0.000 1.072 391 R CA 0.627 56.652 56.100 -0.126 0.000 0.990 391 R CB -0.191 30.063 30.300 -0.077 0.000 0.889 391 R HN 0.289 nan 8.270 nan 0.000 0.452 392 K N 2.138 122.338 120.400 -0.334 0.000 2.155 392 K HA 0.094 4.414 4.320 -0.000 0.000 0.240 392 K C -0.472 175.648 176.600 -0.800 0.000 1.193 392 K CA 0.232 56.103 56.287 -0.692 0.000 1.104 392 K CB 0.407 32.276 32.500 -1.051 0.000 1.558 392 K HN 0.081 nan 8.250 nan 0.000 0.313 393 Q N 0.407 120.060 119.800 -0.246 0.000 2.274 393 Q HA 0.150 4.490 4.340 -0.000 0.000 0.268 393 Q C 0.347 176.428 176.000 0.136 0.000 1.015 393 Q CA -0.634 55.155 55.803 -0.023 0.000 0.775 393 Q CB 1.637 30.349 28.738 -0.042 0.000 1.256 393 Q HN 0.488 nan 8.270 nan 0.000 0.442 394 c N 0.641 119.386 118.600 0.242 0.000 2.363 394 c HA -0.220 4.349 4.570 -0.000 0.000 0.274 394 c C 2.703 176.473 174.090 -0.532 0.000 1.183 394 c CA 1.804 58.062 56.329 -0.118 0.000 1.771 394 c CB -0.533 41.863 42.510 -0.189 0.000 2.059 394 c HN 0.982 nan 8.230 nan 0.000 0.455 395 S N -0.203 115.254 115.700 -0.405 0.000 2.383 395 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 395 S C 1.894 176.493 174.600 -0.002 0.000 1.030 395 S CA 1.589 59.670 58.200 -0.197 0.000 1.002 395 S CB -0.235 63.050 63.200 0.142 0.000 0.829 395 S HN 0.665 nan 8.310 nan 0.000 0.467 396 K N 0.377 120.789 120.400 0.020 0.000 2.057 396 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 396 K C 2.274 178.830 176.600 -0.073 0.000 1.050 396 K CA 1.536 57.832 56.287 0.015 0.000 0.935 396 K CB -0.112 32.367 32.500 -0.035 0.000 0.715 396 K HN 0.517 nan 8.250 nan 0.000 0.439 397 E N 0.613 120.752 120.200 -0.102 0.000 2.051 397 E HA -0.118 4.232 4.350 -0.000 0.000 0.189 397 E C 1.096 177.773 176.600 0.130 0.000 0.979 397 E CA 0.861 57.229 56.400 -0.054 0.000 0.803 397 E CB 0.070 29.788 29.700 0.030 0.000 0.761 397 E HN 0.236 nan 8.360 nan 0.000 0.451 398 D N -0.101 120.320 120.400 0.035 0.000 2.349 398 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 398 D C 0.632 177.038 176.300 0.176 0.000 1.029 398 D CA 0.540 54.611 54.000 0.119 0.000 0.879 398 D CB 0.192 41.049 40.800 0.094 0.000 0.906 398 D HN 0.247 nan 8.370 nan 0.000 0.528 399 G N 0.431 109.329 108.800 0.163 0.000 2.393 399 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.299 399 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.299 399 G C 0.543 175.594 174.900 0.252 0.000 0.990 399 G CA 0.425 45.643 45.100 0.196 0.000 1.118 399 G HN 0.660 nan 8.290 nan 0.000 0.513 400 G N -1.759 107.233 108.800 0.321 0.000 2.547 400 G HA2 0.737 4.697 3.960 -0.000 0.000 0.291 400 G HA3 0.737 4.697 3.960 -0.000 0.000 0.291 400 G C -0.022 175.010 174.900 0.220 0.000 1.471 400 G CA 0.095 45.392 45.100 0.328 0.000 0.798 400 G HN 1.363 nan 8.290 nan 0.000 0.504 401 G N -0.486 108.206 108.800 -0.179 0.000 2.355 401 G HA2 0.541 4.501 3.960 -0.000 0.000 0.276 401 G HA3 0.541 4.501 3.960 -0.000 0.000 0.276 401 G C -0.553 173.730 174.900 -1.028 0.000 1.198 401 G CA -0.289 44.243 45.100 -0.947 0.000 0.876 401 G HN 0.814 nan 8.290 nan 0.000 0.478 402 W N 3.085 123.368 121.300 -1.696 0.000 2.982 402 W HA 0.256 4.915 4.660 -0.000 0.000 0.344 402 W C -1.308 174.373 176.519 -1.396 0.000 1.215 402 W CA -1.267 55.081 57.345 -1.661 0.000 1.182 402 W CB 0.955 29.555 29.460 -1.434 0.000 1.437 402 W HN 0.451 nan 8.180 nan 0.000 0.570 403 W N 4.354 124.655 121.300 -1.665 0.000 1.564 403 W HA 0.124 4.784 4.660 -0.000 0.000 0.448 403 W C -0.513 175.805 176.519 -0.335 0.000 0.601 403 W CA -0.193 56.636 57.345 -0.860 0.000 2.326 403 W CB -1.122 27.847 29.460 -0.818 0.000 1.355 403 W HN 0.072 nan 8.180 nan 0.000 0.382 404 Y N 1.385 121.783 120.300 0.163 0.000 2.511 404 Y HA -0.113 4.437 4.550 -0.000 0.000 0.347 404 Y C 1.422 177.464 175.900 0.238 0.000 1.257 404 Y CA 1.091 59.409 58.100 0.364 0.000 1.469 404 Y CB 0.416 39.044 38.460 0.281 0.000 1.353 404 Y HN 0.134 nan 8.280 nan 0.000 0.617 405 N N 1.099 120.016 118.700 0.362 0.000 3.039 405 N HA 0.174 4.914 4.740 -0.000 0.000 0.188 405 N C -0.509 175.074 175.510 0.122 0.000 1.310 405 N CA 0.123 53.267 53.050 0.156 0.000 1.111 405 N CB 0.549 39.025 38.487 -0.017 0.000 1.311 405 N HN 0.642 nan 8.380 nan 0.000 0.490 406 R N 0.262 120.753 120.500 -0.015 0.000 2.672 406 R HA 0.366 4.706 4.340 -0.000 0.000 0.228 406 R C -0.696 175.419 176.300 -0.309 0.000 1.501 406 R CA -0.185 55.798 56.100 -0.195 0.000 1.514 406 R CB -0.588 29.601 30.300 -0.186 0.000 1.489 406 R HN 0.393 nan 8.270 nan 0.000 0.747 407 c N -0.068 118.378 118.600 -0.256 0.000 2.478 407 c HA 0.374 4.944 4.570 -0.000 0.000 0.397 407 c C 0.420 174.668 174.090 0.263 0.000 1.360 407 c CA 0.221 56.529 56.329 -0.036 0.000 2.191 407 c CB 0.249 42.700 42.510 -0.099 0.000 2.654 407 c HN 0.785 nan 8.230 nan 0.000 0.548 408 H N -2.516 116.633 119.070 0.132 0.000 2.932 408 H HA 0.527 5.083 4.556 -0.000 0.000 0.307 408 H C -0.292 175.077 175.328 0.067 0.000 1.391 408 H CA 0.226 56.423 56.048 0.248 0.000 1.130 408 H CB 1.196 31.256 29.762 0.496 0.000 1.836 408 H HN -0.054 nan 8.280 nan 0.000 0.522 409 A N 0.623 123.714 122.820 0.453 0.000 2.066 409 A HA 0.649 4.969 4.320 -0.000 0.000 0.198 409 A C 0.552 178.219 177.584 0.138 0.000 1.405 409 A CA 0.662 52.791 52.037 0.152 0.000 0.973 409 A CB 0.190 19.167 19.000 -0.038 0.000 1.026 409 A HN 0.936 nan 8.150 nan 0.000 0.474 410 A N 0.063 122.949 122.820 0.109 0.000 2.365 410 A HA 0.673 4.993 4.320 -0.000 0.000 0.318 410 A C -0.743 176.368 177.584 -0.790 0.000 1.091 410 A CA -0.510 51.233 52.037 -0.489 0.000 0.763 410 A CB 0.708 19.138 19.000 -0.949 0.000 1.248 410 A HN 0.113 nan 8.150 nan 0.000 0.442 411 N N 1.551 119.743 118.700 -0.846 0.000 2.703 411 N HA 0.366 5.106 4.740 -0.000 0.000 0.283 411 N C -3.160 171.891 175.510 -0.764 0.000 1.851 411 N CA -1.467 50.938 53.050 -1.074 0.000 0.826 411 N CB 1.097 38.974 38.487 -1.016 0.000 1.239 411 N HN 0.266 nan 8.380 nan 0.000 0.495 412 P HA 0.332 nan 4.420 nan 0.000 0.272 412 P C -0.138 176.881 177.300 -0.469 0.000 1.230 412 P CA 0.118 62.934 63.100 -0.474 0.000 0.788 412 P CB 0.566 32.071 31.700 -0.325 0.000 0.949 413 N N -2.364 116.145 118.700 -0.318 0.000 2.984 413 N HA -0.118 4.622 4.740 -0.000 0.000 0.227 413 N C 0.635 176.100 175.510 -0.075 0.000 0.903 413 N CA 1.614 54.552 53.050 -0.187 0.000 0.995 413 N CB -2.175 36.352 38.487 0.066 0.000 1.065 413 N HN 0.615 nan 8.380 nan 0.000 0.585 414 G N -0.070 108.637 108.800 -0.154 0.000 2.621 414 G HA2 0.423 4.383 3.960 -0.000 0.000 0.271 414 G HA3 0.423 4.383 3.960 -0.000 0.000 0.271 414 G C 0.153 175.056 174.900 0.005 0.000 1.236 414 G CA -0.519 44.554 45.100 -0.044 0.000 0.958 414 G HN 0.117 nan 8.290 nan 0.000 0.512 415 R N -0.538 119.980 120.500 0.030 0.000 2.449 415 R HA -0.013 4.326 4.340 -0.000 0.000 0.296 415 R C -0.937 175.326 176.300 -0.062 0.000 1.047 415 R CA -0.215 55.858 56.100 -0.044 0.000 1.018 415 R CB 0.532 30.710 30.300 -0.202 0.000 0.962 415 R HN 0.526 nan 8.270 nan 0.000 0.428 416 Y N 4.093 124.325 120.300 -0.113 0.000 2.573 416 Y HA 0.020 4.570 4.550 -0.000 0.000 0.346 416 Y C -0.606 175.275 175.900 -0.032 0.000 1.198 416 Y CA -0.138 57.948 58.100 -0.022 0.000 1.627 416 Y CB -0.311 38.184 38.460 0.058 0.000 1.457 416 Y HN 0.370 nan 8.280 nan 0.000 0.483 417 Y N 4.237 124.363 120.300 -0.290 0.000 2.402 417 Y HA -0.014 4.536 4.550 -0.000 0.000 0.333 417 Y C 0.444 176.118 175.900 -0.375 0.000 1.076 417 Y CA -0.477 57.463 58.100 -0.268 0.000 1.299 417 Y CB 0.294 38.506 38.460 -0.414 0.000 1.197 417 Y HN 0.557 nan 8.280 nan 0.000 0.517 418 W N 3.790 124.963 121.300 -0.211 0.000 2.181 418 W HA 0.308 4.968 4.660 -0.000 0.000 0.335 418 W C 0.871 176.874 176.519 -0.860 0.000 1.310 418 W CA 1.291 58.376 57.345 -0.434 0.000 1.226 418 W CB 0.917 30.291 29.460 -0.144 0.000 1.155 418 W HN 0.836 nan 8.180 nan 0.000 0.565 419 G N 2.349 109.852 108.800 -2.162 0.000 2.268 419 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.240 419 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.240 419 G C 1.048 174.875 174.900 -1.788 0.000 1.010 419 G CA 0.881 45.024 45.100 -1.594 0.000 0.618 419 G HN 1.840 nan 8.290 nan 0.000 0.516 420 G N -0.836 106.937 108.800 -1.713 0.000 2.640 420 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.226 420 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.226 420 G C 0.428 174.840 174.900 -0.813 0.000 1.222 420 G CA 1.065 45.386 45.100 -1.298 0.000 0.729 420 G HN 1.503 nan 8.290 nan 0.000 0.516 421 Q N 1.085 120.600 119.800 -0.475 0.000 2.293 421 Q HA 0.543 4.883 4.340 -0.000 0.000 0.263 421 Q C -0.292 175.699 176.000 -0.016 0.000 1.002 421 Q CA 0.111 55.848 55.803 -0.110 0.000 0.910 421 Q CB 1.029 29.735 28.738 -0.054 0.000 1.185 421 Q HN 0.945 nan 8.270 nan 0.000 0.401 422 Y N -1.419 118.767 120.300 -0.190 0.000 2.625 422 Y HA 0.719 5.269 4.550 -0.000 0.000 0.338 422 Y C -0.717 175.107 175.900 -0.126 0.000 1.123 422 Y CA -1.332 56.614 58.100 -0.256 0.000 1.046 422 Y CB 1.041 39.078 38.460 -0.704 0.000 1.299 422 Y HN 0.497 nan 8.280 nan 0.000 0.464 423 T N -1.775 112.588 114.554 -0.319 0.000 2.907 423 T HA 0.259 4.609 4.350 -0.000 0.000 0.290 423 T C 0.596 174.956 174.700 -0.567 0.000 1.066 423 T CA -0.472 61.255 62.100 -0.622 0.000 1.012 423 T CB 1.162 69.690 68.868 -0.568 0.000 1.184 423 T HN 1.150 nan 8.240 nan 0.000 0.522 424 W N 1.698 122.510 121.300 -0.814 0.000 2.350 424 W HA -0.093 4.567 4.660 -0.000 0.000 0.289 424 W C 0.449 176.920 176.519 -0.080 0.000 1.215 424 W CA 1.682 58.814 57.345 -0.355 0.000 1.236 424 W CB -1.090 28.131 29.460 -0.397 0.000 1.130 424 W HN 0.766 nan 8.180 nan 0.000 0.541 425 D N 0.134 119.646 120.400 -1.480 0.000 2.324 425 D HA -0.031 4.609 4.640 -0.000 0.000 0.235 425 D C 1.690 177.706 176.300 -0.475 0.000 1.095 425 D CA 0.323 53.618 54.000 -1.174 0.000 0.871 425 D CB -0.467 39.369 40.800 -1.606 0.000 0.906 425 D HN 0.281 nan 8.370 nan 0.000 0.522 426 M N -0.025 119.425 119.600 -0.250 0.000 2.638 426 M HA 0.216 4.696 4.480 -0.000 0.000 0.256 426 M C 0.898 177.317 176.300 0.198 0.000 1.282 426 M CA -0.076 55.224 55.300 -0.001 0.000 1.155 426 M CB 0.760 33.406 32.600 0.078 0.000 1.345 426 M HN -0.030 nan 8.290 nan 0.000 0.523 427 A N 1.396 124.379 122.820 0.272 0.000 2.450 427 A HA 0.070 4.390 4.320 -0.000 0.000 0.255 427 A C 1.137 178.844 177.584 0.205 0.000 1.096 427 A CA -0.020 52.255 52.037 0.397 0.000 0.778 427 A CB 0.293 19.613 19.000 0.534 0.000 1.031 427 A HN 0.456 nan 8.150 nan 0.000 0.494 428 K N 1.067 121.539 120.400 0.120 0.000 2.127 428 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 428 K C 0.643 177.095 176.600 -0.246 0.000 1.047 428 K CA 2.304 58.524 56.287 -0.111 0.000 0.927 428 K CB -0.151 32.225 32.500 -0.207 0.000 0.716 428 K HN 0.857 nan 8.250 nan 0.000 0.450 429 H N -2.219 116.960 119.070 0.182 0.000 2.784 429 H HA 0.207 4.763 4.556 -0.000 0.000 0.273 429 H C 0.912 176.384 175.328 0.240 0.000 1.112 429 H CA 0.508 56.664 56.048 0.181 0.000 1.162 429 H CB 1.389 31.247 29.762 0.159 0.000 1.586 429 H HN 0.518 nan 8.280 nan 0.000 0.548 430 G N 1.892 110.916 108.800 0.374 0.000 2.184 430 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 430 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 430 G C 0.859 176.071 174.900 0.520 0.000 0.975 430 G CA 0.888 46.266 45.100 0.463 0.000 0.642 430 G HN 0.576 nan 8.290 nan 0.000 0.536 431 T N -1.188 113.641 114.554 0.460 0.000 2.881 431 T HA 0.508 4.858 4.350 -0.000 0.000 0.278 431 T C 0.310 175.257 174.700 0.412 0.000 0.982 431 T CA 0.240 62.574 62.100 0.390 0.000 0.989 431 T CB 1.599 70.614 68.868 0.245 0.000 1.058 431 T HN 0.405 nan 8.240 nan 0.000 0.529 432 D N 1.149 121.592 120.400 0.072 0.000 2.608 432 D HA 0.130 4.770 4.640 -0.000 0.000 0.224 432 D C -0.179 176.235 176.300 0.191 0.000 1.123 432 D CA -0.544 53.307 54.000 -0.249 0.000 1.030 432 D CB -0.621 39.611 40.800 -0.946 0.000 1.093 432 D HN 0.645 nan 8.370 nan 0.000 0.497 433 D N 0.140 120.749 120.400 0.348 0.000 2.398 433 D HA 0.471 5.111 4.640 -0.000 0.000 0.264 433 D C 1.056 177.495 176.300 0.231 0.000 1.263 433 D CA -0.205 53.972 54.000 0.295 0.000 1.037 433 D CB -0.089 40.900 40.800 0.314 0.000 1.101 433 D HN 0.467 nan 8.370 nan 0.000 0.551 434 G N -2.413 106.478 108.800 0.152 0.000 2.705 434 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.686 434 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.686 434 G C -0.379 174.501 174.900 -0.034 0.000 1.285 434 G CA -0.500 44.634 45.100 0.057 0.000 0.800 434 G HN 0.869 nan 8.290 nan 0.000 0.611 435 V N 1.055 120.945 119.914 -0.040 0.000 2.459 435 V HA 0.273 4.393 4.120 -0.000 0.000 0.255 435 V C 1.085 177.198 176.094 0.032 0.000 1.015 435 V CA 0.216 62.492 62.300 -0.041 0.000 1.163 435 V CB -0.172 31.649 31.823 -0.002 0.000 1.109 435 V HN 0.811 nan 8.190 nan 0.000 0.473 436 V N 4.560 124.468 119.914 -0.009 0.000 2.769 436 V HA 0.531 4.651 4.120 -0.000 0.000 0.312 436 V C -0.476 175.715 176.094 0.162 0.000 1.061 436 V CA -0.744 61.617 62.300 0.101 0.000 0.931 436 V CB 2.812 34.683 31.823 0.080 0.000 1.010 436 V HN 0.910 nan 8.190 nan 0.000 0.433 437 W N 5.452 126.810 121.300 0.097 0.000 2.330 437 W HA 0.310 4.970 4.660 -0.000 0.000 0.286 437 W C 0.461 177.080 176.519 0.167 0.000 1.019 437 W CA -0.597 56.827 57.345 0.131 0.000 1.485 437 W CB 1.552 31.120 29.460 0.180 0.000 1.457 437 W HN 0.659 nan 8.180 nan 0.000 0.359 438 M N 1.418 121.066 119.600 0.081 0.000 2.103 438 M HA -0.337 4.143 4.480 -0.000 0.000 0.255 438 M C 1.647 178.033 176.300 0.143 0.000 1.074 438 M CA 2.090 57.434 55.300 0.073 0.000 1.090 438 M CB -0.417 32.175 32.600 -0.014 0.000 1.325 438 M HN 0.251 nan 8.290 nan 0.000 0.403 439 N N -1.388 117.397 118.700 0.142 0.000 2.586 439 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 439 N C 1.134 176.904 175.510 0.434 0.000 1.085 439 N CA 1.158 54.358 53.050 0.251 0.000 0.921 439 N CB -0.005 38.624 38.487 0.236 0.000 0.954 439 N HN 0.543 nan 8.380 nan 0.000 0.448 440 W N 0.452 121.914 121.300 0.271 0.000 3.638 440 W HA 0.247 4.907 4.660 -0.000 0.000 0.226 440 W C 1.020 177.585 176.519 0.075 0.000 1.065 440 W CA 0.467 57.913 57.345 0.169 0.000 1.751 440 W CB 0.366 29.923 29.460 0.163 0.000 0.873 440 W HN -0.334 nan 8.180 nan 0.000 0.786 441 K N 0.622 121.021 120.400 -0.002 0.000 2.447 441 K HA 0.416 4.736 4.320 -0.000 0.000 0.205 441 K C 0.580 177.159 176.600 -0.035 0.000 1.059 441 K CA 0.702 56.833 56.287 -0.261 0.000 1.065 441 K CB 0.918 33.159 32.500 -0.431 0.000 0.885 441 K HN 0.202 nan 8.250 nan 0.000 0.545 442 G N 1.039 109.865 108.800 0.044 0.000 2.681 442 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 442 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 442 G C 0.499 175.385 174.900 -0.025 0.000 1.353 442 G CA -0.054 45.058 45.100 0.021 0.000 0.872 442 G HN 0.031 nan 8.290 nan 0.000 0.557 443 S N -0.747 114.826 115.700 -0.211 0.000 2.496 443 S HA 0.088 4.558 4.470 -0.000 0.000 0.224 443 S C 1.004 175.110 174.600 -0.823 0.000 0.996 443 S CA 1.558 59.440 58.200 -0.531 0.000 0.927 443 S CB -0.067 62.618 63.200 -0.858 0.000 0.774 443 S HN 0.475 nan 8.310 nan 0.000 0.524 444 W N 0.836 122.097 121.300 -0.065 0.000 3.086 444 W HA 0.467 5.127 4.660 -0.000 0.000 0.436 444 W C -0.253 176.233 176.519 -0.055 0.000 0.939 444 W CA -0.738 56.381 57.345 -0.377 0.000 2.108 444 W CB 0.055 29.270 29.460 -0.407 0.000 1.093 444 W HN 0.116 nan 8.180 nan 0.000 0.783 445 Y N 0.673 121.117 120.300 0.239 0.000 2.386 445 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 445 Y C -0.397 175.663 175.900 0.266 0.000 1.002 445 Y CA -1.170 57.077 58.100 0.243 0.000 1.068 445 Y CB 1.745 40.250 38.460 0.075 0.000 1.203 445 Y HN -0.280 nan 8.280 nan 0.000 0.443 446 S N 7.442 123.056 115.700 -0.145 0.000 2.438 446 S HA 0.478 4.948 4.470 -0.000 0.000 0.316 446 S C -0.260 174.359 174.600 0.033 0.000 1.084 446 S CA -0.893 57.264 58.200 -0.071 0.000 1.107 446 S CB 0.008 63.078 63.200 -0.217 0.000 0.981 446 S HN 0.645 nan 8.310 nan 0.000 0.466 447 M N 3.499 123.204 119.600 0.175 0.000 2.233 447 M HA 0.061 4.541 4.480 -0.000 0.000 0.307 447 M C 1.538 177.750 176.300 -0.147 0.000 1.026 447 M CA 0.576 55.971 55.300 0.159 0.000 1.109 447 M CB -0.318 32.370 32.600 0.147 0.000 1.463 447 M HN 0.801 nan 8.290 nan 0.000 0.436 448 R N 0.769 120.903 120.500 -0.610 0.000 2.128 448 R HA 0.113 4.452 4.340 -0.000 0.000 0.211 448 R C 0.059 176.138 176.300 -0.368 0.000 1.067 448 R CA 0.959 56.352 56.100 -1.178 0.000 1.010 448 R CB 0.641 29.816 30.300 -1.875 0.000 0.922 448 R HN 0.573 nan 8.270 nan 0.000 0.457 449 K N 0.250 120.505 120.400 -0.242 0.000 2.385 449 K HA 0.393 4.713 4.320 -0.000 0.000 0.248 449 K C -1.554 174.998 176.600 -0.081 0.000 0.955 449 K CA -1.042 55.169 56.287 -0.128 0.000 0.816 449 K CB 2.197 34.604 32.500 -0.155 0.000 1.250 449 K HN -0.078 nan 8.250 nan 0.000 0.434 450 M N 1.159 120.713 119.600 -0.076 0.000 2.333 450 M HA 0.245 4.725 4.480 -0.000 0.000 0.286 450 M C -2.004 174.244 176.300 -0.088 0.000 1.113 450 M CA -0.107 55.145 55.300 -0.079 0.000 0.959 450 M CB 1.986 34.561 32.600 -0.042 0.000 1.776 450 M HN 0.617 nan 8.290 nan 0.000 0.492 451 S N 4.149 119.788 115.700 -0.101 0.000 2.570 451 S HA 0.946 5.416 4.470 -0.000 0.000 0.270 451 S C -1.177 173.380 174.600 -0.072 0.000 1.149 451 S CA -1.018 57.128 58.200 -0.090 0.000 0.837 451 S CB 1.873 64.999 63.200 -0.123 0.000 1.124 451 S HN 0.813 nan 8.310 nan 0.000 0.465 452 M N 1.983 121.558 119.600 -0.043 0.000 2.267 452 M HA 0.523 5.003 4.480 -0.000 0.000 0.289 452 M C -1.153 175.135 176.300 -0.020 0.000 1.043 452 M CA -0.426 54.862 55.300 -0.019 0.000 0.928 452 M CB 2.524 35.175 32.600 0.085 0.000 1.613 452 M HN 0.906 nan 8.290 nan 0.000 0.450 453 K N 2.368 122.770 120.400 0.003 0.000 2.508 453 K HA 0.887 5.207 4.320 -0.000 0.000 0.260 453 K C -1.441 175.343 176.600 0.307 0.000 0.949 453 K CA -0.941 55.432 56.287 0.144 0.000 0.834 453 K CB 2.476 35.074 32.500 0.163 0.000 1.365 453 K HN 0.582 nan 8.250 nan 0.000 0.437 454 I N -2.377 118.432 120.570 0.399 0.000 3.206 454 I HA 0.724 4.894 4.170 -0.000 0.000 0.313 454 I C -0.866 175.430 176.117 0.298 0.000 1.103 454 I CA -1.002 60.544 61.300 0.409 0.000 0.985 454 I CB 2.228 40.418 38.000 0.316 0.000 1.240 454 I HN 0.856 nan 8.210 nan 0.000 0.464 455 R N 1.118 121.687 120.500 0.115 0.000 2.664 455 R HA 0.462 4.802 4.340 -0.000 0.000 0.260 455 R C -3.045 173.221 176.300 -0.058 0.000 1.062 455 R CA -1.470 54.554 56.100 -0.126 0.000 0.902 455 R CB 2.220 32.132 30.300 -0.646 0.000 1.258 455 R HN 0.474 nan 8.270 nan 0.000 0.465 456 P HA 0.019 nan 4.420 nan 0.000 0.264 456 P C -0.449 176.783 177.300 -0.113 0.000 1.193 456 P CA 0.124 63.108 63.100 -0.194 0.000 0.763 456 P CB 0.239 31.725 31.700 -0.356 0.000 0.810 457 F N 5.241 125.049 119.950 -0.236 0.000 2.123 457 F HA 0.157 4.684 4.527 -0.000 0.000 0.289 457 F C 0.506 176.382 175.800 0.127 0.000 1.099 457 F CA 1.132 59.115 58.000 -0.027 0.000 1.234 457 F CB -0.223 38.789 39.000 0.021 0.000 1.034 457 F HN 0.247 nan 8.300 nan 0.000 0.479 458 F N 0.000 119.835 119.950 -0.191 0.000 2.286 458 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 458 F CA 0.000 57.826 58.000 -0.289 0.000 1.383 458 F CB 0.000 38.804 39.000 -0.326 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574