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 2oyh_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 RPFFP 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 -0.002 0.000 0.961 166 R N 0.240 120.738 120.500 -0.003 0.000 2.057 166 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 166 R C 1.305 177.602 176.300 -0.004 0.000 1.136 166 R CA 1.865 57.962 56.100 -0.004 0.000 0.952 166 R CB -0.043 30.255 30.300 -0.004 0.000 0.848 166 R HN 0.324 nan 8.270 nan 0.000 0.430 167 V N 1.041 120.952 119.914 -0.005 0.000 3.431 167 V HA -0.001 4.119 4.120 -0.000 0.000 0.303 167 V C 1.233 177.324 176.094 -0.005 0.000 1.179 167 V CA 0.448 62.745 62.300 -0.005 0.000 1.284 167 V CB -0.513 31.306 31.823 -0.006 0.000 1.036 167 V HN 0.250 nan 8.190 nan 0.000 0.425 168 L N 0.521 121.741 121.223 -0.005 0.000 2.379 168 L HA 0.398 4.738 4.340 -0.000 0.000 0.190 168 L C 2.424 179.291 176.870 -0.005 0.000 1.111 168 L CA 1.251 56.089 54.840 -0.004 0.000 0.820 168 L CB -0.495 41.562 42.059 -0.004 0.000 1.046 168 L HN 0.232 nan 8.230 nan 0.000 0.485 169 R N -0.366 120.131 120.500 -0.005 0.000 2.285 169 R HA -0.080 4.260 4.340 -0.000 0.000 0.213 169 R C 2.005 178.301 176.300 -0.006 0.000 1.068 169 R CA 1.126 57.223 56.100 -0.005 0.000 1.004 169 R CB -0.083 30.214 30.300 -0.005 0.000 0.873 169 R HN 0.751 nan 8.270 nan 0.000 0.467 170 S N 1.005 116.701 115.700 -0.006 0.000 2.294 170 S HA -0.121 4.349 4.470 -0.000 0.000 0.203 170 S C 1.872 176.467 174.600 -0.008 0.000 1.022 170 S CA 0.704 58.900 58.200 -0.007 0.000 0.955 170 S CB -0.708 62.488 63.200 -0.007 0.000 0.943 170 S HN 0.465 nan 8.310 nan 0.000 0.472 171 I N -0.351 120.214 120.570 -0.009 0.000 3.492 171 I HA 0.299 4.469 4.170 -0.000 0.000 0.305 171 I C 1.603 177.714 176.117 -0.010 0.000 1.256 171 I CA 0.558 61.852 61.300 -0.010 0.000 1.244 171 I CB -0.239 37.755 38.000 -0.011 0.000 1.001 171 I HN 0.328 nan 8.210 nan 0.000 0.536 172 L N -0.135 121.083 121.223 -0.009 0.000 2.577 172 L HA 0.236 4.576 4.340 -0.000 0.000 0.225 172 L C 2.161 179.026 176.870 -0.009 0.000 1.053 172 L CA 0.442 55.277 54.840 -0.008 0.000 0.866 172 L CB 0.193 42.249 42.059 -0.007 0.000 1.132 172 L HN 0.138 nan 8.230 nan 0.000 0.486 173 E N -0.112 120.083 120.200 -0.008 0.000 2.299 173 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 173 E C 1.363 177.957 176.600 -0.010 0.000 0.998 173 E CA 0.259 56.654 56.400 -0.008 0.000 0.851 173 E CB 0.110 29.805 29.700 -0.008 0.000 0.795 173 E HN 0.419 nan 8.360 nan 0.000 0.492 174 N N 1.604 120.297 118.700 -0.011 0.000 2.084 174 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 174 N C 1.844 177.346 175.510 -0.013 0.000 1.030 174 N CA 1.110 54.153 53.050 -0.012 0.000 0.849 174 N CB -0.097 38.383 38.487 -0.013 0.000 1.012 174 N HN 0.176 nan 8.380 nan 0.000 0.423 175 L N 0.680 121.895 121.223 -0.013 0.000 2.131 175 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 175 L C 2.778 179.640 176.870 -0.013 0.000 1.092 175 L CA 0.678 55.509 54.840 -0.014 0.000 0.759 175 L CB -0.505 41.546 42.059 -0.014 0.000 0.903 175 L HN 0.210 nan 8.230 nan 0.000 0.435 176 R N 0.162 120.655 120.500 -0.012 0.000 2.127 176 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 176 R C 2.172 178.465 176.300 -0.012 0.000 1.134 176 R CA 1.747 57.840 56.100 -0.011 0.000 0.975 176 R CB -0.129 30.165 30.300 -0.010 0.000 0.865 176 R HN 0.274 nan 8.270 nan 0.000 0.447 177 S N 0.550 116.243 115.700 -0.013 0.000 2.348 177 S HA -0.005 4.465 4.470 -0.000 0.000 0.219 177 S C 1.690 176.281 174.600 -0.015 0.000 1.033 177 S CA 0.606 58.798 58.200 -0.013 0.000 0.974 177 S CB 0.014 63.206 63.200 -0.013 0.000 0.868 177 S HN 0.230 nan 8.310 nan 0.000 0.459 178 K N 1.607 121.997 120.400 -0.016 0.000 2.077 178 K HA -0.124 4.196 4.320 -0.000 0.000 0.213 178 K C 1.897 178.486 176.600 -0.018 0.000 1.051 178 K CA 1.274 57.551 56.287 -0.018 0.000 0.929 178 K CB -1.002 31.487 32.500 -0.019 0.000 0.715 178 K HN 0.415 nan 8.250 nan 0.000 0.451 179 I N 0.900 121.460 120.570 -0.017 0.000 2.118 179 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 179 I C 2.738 178.844 176.117 -0.018 0.000 1.070 179 I CA 1.496 62.785 61.300 -0.017 0.000 1.327 179 I CB -0.375 37.615 38.000 -0.015 0.000 1.034 179 I HN 0.193 nan 8.210 nan 0.000 0.405 180 Q N 1.432 121.222 119.800 -0.017 0.000 2.112 180 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 180 Q C 2.010 177.998 176.000 -0.020 0.000 0.987 180 Q CA 1.926 57.718 55.803 -0.018 0.000 0.858 180 Q CB -0.188 28.541 28.738 -0.016 0.000 0.905 180 Q HN 0.137 nan 8.270 nan 0.000 0.420 181 K N -0.215 120.173 120.400 -0.020 0.000 2.009 181 K HA -0.061 4.259 4.320 -0.000 0.000 0.210 181 K C 1.958 178.544 176.600 -0.023 0.000 1.049 181 K CA 1.565 57.840 56.287 -0.021 0.000 0.929 181 K CB -0.547 31.942 32.500 -0.020 0.000 0.714 181 K HN 0.320 nan 8.250 nan 0.000 0.440 182 L N 0.364 121.573 121.223 -0.023 0.000 2.083 182 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 182 L C 2.172 179.026 176.870 -0.028 0.000 1.083 182 L CA 1.450 56.275 54.840 -0.025 0.000 0.752 182 L CB -0.476 41.569 42.059 -0.023 0.000 0.899 182 L HN 0.288 nan 8.230 nan 0.000 0.433 183 E N -0.188 119.996 120.200 -0.027 0.000 2.110 183 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 183 E C 2.327 178.904 176.600 -0.037 0.000 0.988 183 E CA 1.451 57.833 56.400 -0.030 0.000 0.804 183 E CB -0.024 29.661 29.700 -0.026 0.000 0.745 183 E HN 0.390 nan 8.360 nan 0.000 0.458 184 S N 0.959 116.638 115.700 -0.036 0.000 2.357 184 S HA -0.127 4.343 4.470 -0.000 0.000 0.221 184 S C 1.436 176.003 174.600 -0.054 0.000 1.031 184 S CA 1.075 59.249 58.200 -0.043 0.000 0.982 184 S CB -0.200 62.980 63.200 -0.034 0.000 0.853 184 S HN 0.208 nan 8.310 nan 0.000 0.458 185 D N 1.405 121.780 120.400 -0.042 0.000 2.116 185 D HA -0.085 4.555 4.640 -0.000 0.000 0.193 185 D C 1.901 178.167 176.300 -0.056 0.000 0.998 185 D CA 0.894 54.870 54.000 -0.039 0.000 0.836 185 D CB -0.501 40.283 40.800 -0.025 0.000 0.951 185 D HN 0.200 nan 8.370 nan 0.000 0.449 186 V N 0.184 120.068 119.914 -0.051 0.000 2.809 186 V HA -0.139 3.981 4.120 -0.000 0.000 0.256 186 V C 2.409 178.456 176.094 -0.079 0.000 1.080 186 V CA 1.486 63.754 62.300 -0.054 0.000 1.102 186 V CB -0.259 31.541 31.823 -0.038 0.000 0.705 186 V HN 0.179 nan 8.190 nan 0.000 0.475 187 S N -0.008 115.638 115.700 -0.089 0.000 2.395 187 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 187 S C 2.151 176.642 174.600 -0.182 0.000 1.027 187 S CA 1.310 59.446 58.200 -0.106 0.000 0.965 187 S CB -0.136 63.013 63.200 -0.084 0.000 0.812 187 S HN 0.583 nan 8.310 nan 0.000 0.482 188 A N 1.010 123.691 122.820 -0.232 0.000 1.855 188 A HA -0.100 4.219 4.320 -0.000 0.000 0.215 188 A C 2.134 179.283 177.584 -0.726 0.000 1.191 188 A CA 1.969 53.730 52.037 -0.461 0.000 0.613 188 A CB -1.167 17.622 19.000 -0.352 0.000 0.829 188 A HN 0.562 nan 8.150 nan 0.000 0.442 189 Q N -0.696 118.875 119.800 -0.382 0.000 2.135 189 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 189 Q C 2.014 177.931 176.000 -0.138 0.000 0.981 189 Q CA 1.945 57.641 55.803 -0.179 0.000 0.856 189 Q CB -0.394 28.335 28.738 -0.015 0.000 0.902 189 Q HN 0.589 nan 8.270 nan 0.000 0.425 190 M N -0.146 119.370 119.600 -0.139 0.000 2.149 190 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 190 M C 1.852 178.102 176.300 -0.084 0.000 1.064 190 M CA 1.661 56.911 55.300 -0.083 0.000 1.102 190 M CB -0.582 31.973 32.600 -0.076 0.000 1.369 190 M HN 0.363 nan 8.290 nan 0.000 0.408 191 E N -0.796 119.302 120.200 -0.171 0.000 2.076 191 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 191 E C 1.898 178.502 176.600 0.006 0.000 0.979 191 E CA 0.922 57.253 56.400 -0.114 0.000 0.807 191 E CB -0.033 29.564 29.700 -0.171 0.000 0.761 191 E HN 0.455 nan 8.360 nan 0.000 0.454 192 Y N 0.060 120.358 120.300 -0.004 0.000 2.256 192 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 192 Y C 2.296 178.195 175.900 -0.002 0.000 1.155 192 Y CA 0.162 58.260 58.100 -0.004 0.000 1.203 192 Y CB -0.974 37.483 38.460 -0.005 0.000 0.980 192 Y HN 0.149 nan 8.280 nan 0.000 0.530 193 C N -0.114 119.271 119.300 0.141 0.000 2.511 193 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 193 C C 2.351 177.373 174.990 0.053 0.000 1.451 193 C CA 0.109 59.175 59.018 0.081 0.000 1.735 193 C CB -1.587 26.183 27.740 0.051 0.000 1.704 193 C HN 0.435 nan 8.230 nan 0.000 0.571 194 R N -0.123 120.409 120.500 0.055 0.000 2.240 194 R HA 0.015 4.355 4.340 -0.000 0.000 0.203 194 R C 0.366 176.689 176.300 0.039 0.000 1.011 194 R CA 0.708 56.830 56.100 0.036 0.000 1.007 194 R CB 0.063 30.381 30.300 0.030 0.000 0.911 194 R HN 0.342 nan 8.270 nan 0.000 0.468 195 T N 2.061 116.647 114.554 0.054 0.000 2.848 195 T HA 0.330 4.680 4.350 -0.000 0.000 0.285 195 T C -2.474 172.249 174.700 0.038 0.000 0.995 195 T CA -1.407 60.718 62.100 0.042 0.000 0.970 195 T CB 2.424 71.318 68.868 0.043 0.000 0.976 195 T HN -0.022 nan 8.240 nan 0.000 0.441 196 P HA 0.418 nan 4.420 nan 0.000 0.278 196 P C -0.203 177.106 177.300 0.014 0.000 1.266 196 P CA -0.542 62.571 63.100 0.022 0.000 0.807 196 P CB 0.477 32.187 31.700 0.017 0.000 1.094 197 C N -0.692 118.615 119.300 0.012 0.000 2.422 197 C HA 0.870 5.330 4.460 -0.000 0.000 0.364 197 C C 0.669 175.662 174.990 0.004 0.000 1.251 197 C CA -0.206 58.814 59.018 0.004 0.000 2.441 197 C CB 0.196 27.940 27.740 0.006 0.000 2.393 197 C HN 0.779 nan 8.230 nan 0.000 0.606 198 T N -1.262 113.292 114.554 -0.001 0.000 2.883 198 T HA 0.812 5.162 4.350 -0.000 0.000 0.296 198 T C -0.598 174.099 174.700 -0.004 0.000 1.117 198 T CA -0.118 61.981 62.100 -0.001 0.000 1.006 198 T CB 1.102 69.968 68.868 -0.003 0.000 1.191 198 T HN 2.228 nan 8.240 nan 0.000 0.508 199 V N -2.320 117.592 119.914 -0.003 0.000 3.206 199 V HA 0.944 5.064 4.120 -0.000 0.000 0.305 199 V C -1.002 175.088 176.094 -0.006 0.000 1.257 199 V CA -0.976 61.320 62.300 -0.006 0.000 1.057 199 V CB 1.795 33.617 31.823 -0.001 0.000 1.075 199 V HN 1.092 nan 8.190 nan 0.000 0.443 200 S N 0.535 116.230 115.700 -0.008 0.000 2.620 200 S HA 0.458 4.928 4.470 -0.000 0.000 0.244 200 S C -0.736 173.864 174.600 -0.001 0.000 1.192 200 S CA -0.374 57.822 58.200 -0.005 0.000 1.148 200 S CB 0.825 64.019 63.200 -0.010 0.000 1.106 200 S HN 0.966 nan 8.310 nan 0.000 0.474 201 c N 3.853 122.457 118.600 0.007 0.000 2.206 201 c HA 0.432 5.002 4.570 -0.000 0.000 0.324 201 c C 0.627 174.728 174.090 0.019 0.000 1.120 201 c CA -1.548 54.793 56.329 0.020 0.000 1.546 201 c CB -1.238 41.283 42.510 0.019 0.000 2.023 201 c HN 0.696 nan 8.230 nan 0.000 0.448 202 N N 1.957 120.677 118.700 0.034 0.000 2.441 202 N HA 0.276 5.016 4.740 -0.000 0.000 0.251 202 N C -0.216 175.291 175.510 -0.005 0.000 1.242 202 N CA 0.222 53.284 53.050 0.020 0.000 0.898 202 N CB 0.700 39.209 38.487 0.037 0.000 1.100 202 N HN 0.571 nan 8.380 nan 0.000 0.443 203 I N 2.568 123.124 120.570 -0.024 0.000 2.365 203 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 203 I C -1.741 174.328 176.117 -0.080 0.000 1.004 203 I CA -1.751 59.517 61.300 -0.053 0.000 1.311 203 I CB 0.912 38.895 38.000 -0.030 0.000 1.401 203 I HN 0.234 nan 8.210 nan 0.000 0.491 204 P HA 0.081 nan 4.420 nan 0.000 0.272 204 P C 0.748 178.024 177.300 -0.039 0.000 1.223 204 P CA -0.381 62.635 63.100 -0.140 0.000 0.784 204 P CB 0.946 32.468 31.700 -0.296 0.000 0.923 205 V N 1.792 121.693 119.914 -0.022 0.000 2.323 205 V HA -0.088 4.032 4.120 -0.000 0.000 0.244 205 V C 1.312 177.418 176.094 0.020 0.000 1.041 205 V CA 0.934 63.233 62.300 -0.003 0.000 1.025 205 V CB -0.243 31.575 31.823 -0.010 0.000 0.656 205 V HN 0.405 nan 8.190 nan 0.000 0.451 206 V N 0.942 120.883 119.914 0.045 0.000 2.599 206 V HA 0.368 4.487 4.120 -0.000 0.000 0.300 206 V C 0.097 176.239 176.094 0.080 0.000 1.034 206 V CA 1.066 63.397 62.300 0.052 0.000 1.115 206 V CB 1.090 32.949 31.823 0.060 0.000 0.934 206 V HN 0.502 nan 8.190 nan 0.000 0.485 207 S N 3.727 119.437 115.700 0.016 0.000 2.625 207 S HA 0.965 5.434 4.470 -0.000 0.000 0.271 207 S C -0.433 174.137 174.600 -0.050 0.000 1.161 207 S CA 0.120 58.317 58.200 -0.004 0.000 0.820 207 S CB 1.760 64.959 63.200 -0.002 0.000 1.137 207 S HN 1.615 nan 8.310 nan 0.000 0.470 208 G N 1.016 109.771 108.800 -0.074 0.000 2.489 208 G HA2 0.327 4.287 3.960 -0.000 0.000 0.305 208 G HA3 0.327 4.287 3.960 -0.000 0.000 0.305 208 G C -0.482 174.362 174.900 -0.094 0.000 1.311 208 G CA -0.547 44.505 45.100 -0.080 0.000 0.813 208 G HN 0.617 nan 8.290 nan 0.000 0.480 209 K N -0.118 120.236 120.400 -0.077 0.000 2.097 209 K HA 0.050 4.370 4.320 -0.000 0.000 0.206 209 K C 0.404 176.950 176.600 -0.091 0.000 1.049 209 K CA 1.909 58.151 56.287 -0.075 0.000 0.933 209 K CB -0.042 32.433 32.500 -0.043 0.000 0.717 209 K HN 0.592 nan 8.250 nan 0.000 0.442 210 E N -2.463 117.685 120.200 -0.087 0.000 2.449 210 E HA 0.157 4.507 4.350 -0.000 0.000 0.278 210 E C 0.197 176.733 176.600 -0.107 0.000 1.059 210 E CA -0.711 55.640 56.400 -0.082 0.000 0.854 210 E CB -0.076 29.599 29.700 -0.042 0.000 1.465 210 E HN -0.162 nan 8.360 nan 0.000 0.462 211 c N -0.067 118.474 118.600 -0.099 0.000 2.422 211 c HA -0.069 4.501 4.570 -0.000 0.000 0.279 211 c C 2.258 176.250 174.090 -0.163 0.000 1.305 211 c CA 1.378 57.612 56.329 -0.158 0.000 1.757 211 c CB -0.784 41.671 42.510 -0.093 0.000 1.962 211 c HN 0.883 nan 8.230 nan 0.000 0.499 212 E N 1.770 121.900 120.200 -0.116 0.000 2.051 212 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 212 E C 2.019 178.569 176.600 -0.083 0.000 0.991 212 E CA 1.814 58.158 56.400 -0.094 0.000 0.799 212 E CB -0.493 29.193 29.700 -0.024 0.000 0.748 212 E HN 0.684 nan 8.360 nan 0.000 0.449 213 E N -0.183 119.974 120.200 -0.070 0.000 2.110 213 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 213 E C 2.166 178.697 176.600 -0.116 0.000 0.988 213 E CA 1.272 57.627 56.400 -0.075 0.000 0.804 213 E CB -0.199 29.466 29.700 -0.058 0.000 0.745 213 E HN 0.400 nan 8.360 nan 0.000 0.458 214 I N 0.969 121.438 120.570 -0.168 0.000 2.163 214 I HA -0.284 3.885 4.170 -0.000 0.000 0.243 214 I C 2.641 178.630 176.117 -0.214 0.000 1.085 214 I CA 1.057 62.217 61.300 -0.232 0.000 1.347 214 I CB -0.273 37.467 38.000 -0.433 0.000 1.044 214 I HN 0.288 nan 8.210 nan 0.000 0.408 215 I N 0.778 121.222 120.570 -0.210 0.000 2.286 215 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 215 I C 2.492 178.542 176.117 -0.112 0.000 1.115 215 I CA 1.457 62.665 61.300 -0.154 0.000 1.392 215 I CB -0.137 37.785 38.000 -0.129 0.000 1.065 215 I HN 0.166 nan 8.210 nan 0.000 0.418 216 R N 0.347 120.781 120.500 -0.111 0.000 2.316 216 R HA -0.055 4.285 4.340 -0.000 0.000 0.202 216 R C 1.344 177.593 176.300 -0.085 0.000 1.029 216 R CA 0.505 56.546 56.100 -0.099 0.000 1.018 216 R CB 0.002 30.237 30.300 -0.109 0.000 0.888 216 R HN 0.324 nan 8.270 nan 0.000 0.471 217 K N -0.526 119.822 120.400 -0.087 0.000 2.397 217 K HA 0.124 4.444 4.320 -0.000 0.000 0.202 217 K C 0.534 177.100 176.600 -0.057 0.000 1.022 217 K CA 0.437 56.683 56.287 -0.069 0.000 1.141 217 K CB 1.247 33.706 32.500 -0.069 0.000 0.857 217 K HN 0.295 nan 8.250 nan 0.000 0.514 218 G N 0.979 109.743 108.800 -0.060 0.000 2.157 218 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.239 218 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.239 218 G C 0.290 175.171 174.900 -0.031 0.000 0.982 218 G CA -0.228 44.846 45.100 -0.043 0.000 0.650 218 G HN 0.409 nan 8.290 nan 0.000 0.527 219 G N 0.733 109.502 108.800 -0.052 0.000 2.530 219 G HA2 0.542 4.502 3.960 -0.000 0.000 0.313 219 G HA3 0.542 4.502 3.960 -0.000 0.000 0.313 219 G C 0.729 175.613 174.900 -0.026 0.000 0.971 219 G CA 0.473 45.565 45.100 -0.013 0.000 1.237 219 G HN 0.714 nan 8.290 nan 0.000 0.446 220 E N 1.060 121.270 120.200 0.016 0.000 2.472 220 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 220 E C 0.599 177.223 176.600 0.041 0.000 1.033 220 E CA -0.023 56.384 56.400 0.012 0.000 0.886 220 E CB 0.145 29.847 29.700 0.003 0.000 0.944 220 E HN 0.415 nan 8.360 nan 0.000 0.492 221 T N -0.663 113.935 114.554 0.074 0.000 2.867 221 T HA 0.413 4.763 4.350 -0.000 0.000 0.282 221 T C 0.035 174.806 174.700 0.118 0.000 1.000 221 T CA -0.837 61.304 62.100 0.069 0.000 1.042 221 T CB 1.828 70.694 68.868 -0.003 0.000 0.973 221 T HN -0.115 nan 8.240 nan 0.000 0.465 222 S N 3.055 118.813 115.700 0.096 0.000 2.481 222 S HA 0.430 4.900 4.470 -0.000 0.000 0.276 222 S C 0.187 174.761 174.600 -0.043 0.000 1.247 222 S CA -0.593 57.640 58.200 0.055 0.000 1.053 222 S CB -0.340 62.966 63.200 0.177 0.000 0.925 222 S HN 0.916 nan 8.310 nan 0.000 0.491 223 E N 2.121 122.112 120.200 -0.349 0.000 2.299 223 E HA 0.212 4.562 4.350 -0.000 0.000 0.260 223 E C -1.113 175.185 176.600 -0.503 0.000 1.288 223 E CA -1.013 55.169 56.400 -0.362 0.000 0.904 223 E CB 0.580 30.171 29.700 -0.182 0.000 1.562 223 E HN 0.453 nan 8.360 nan 0.000 0.462 224 M N 1.498 120.953 119.600 -0.243 0.000 2.217 224 M HA 0.342 4.822 4.480 -0.000 0.000 0.354 224 M C -1.766 174.358 176.300 -0.293 0.000 1.225 224 M CA 0.064 55.290 55.300 -0.123 0.000 1.137 224 M CB 0.074 32.675 32.600 0.002 0.000 1.576 224 M HN 0.591 nan 8.290 nan 0.000 0.461 225 Y N 3.202 123.455 120.300 -0.079 0.000 2.609 225 Y HA 0.527 5.077 4.550 -0.000 0.000 0.342 225 Y C -0.975 174.885 175.900 -0.066 0.000 1.058 225 Y CA -0.954 57.100 58.100 -0.077 0.000 1.055 225 Y CB 1.515 39.917 38.460 -0.096 0.000 1.292 225 Y HN 0.569 nan 8.280 nan 0.000 0.476 226 L N 3.919 125.204 121.223 0.103 0.000 2.289 226 L HA 0.623 4.963 4.340 -0.000 0.000 0.285 226 L C -0.531 176.301 176.870 -0.063 0.000 1.049 226 L CA -0.641 54.200 54.840 0.002 0.000 0.804 226 L CB 0.584 42.641 42.059 -0.003 0.000 1.195 226 L HN 0.535 nan 8.230 nan 0.000 0.428 227 I N 1.036 121.475 120.570 -0.219 0.000 2.892 227 I HA 0.605 4.775 4.170 -0.000 0.000 0.306 227 I C -0.860 175.016 176.117 -0.401 0.000 1.078 227 I CA -0.758 60.368 61.300 -0.289 0.000 1.032 227 I CB 2.113 39.924 38.000 -0.316 0.000 1.229 227 I HN 0.687 nan 8.210 nan 0.000 0.435 228 Q N 4.970 124.617 119.800 -0.255 0.000 3.429 228 Q HA 0.378 4.718 4.340 -0.000 0.000 0.237 228 Q C -2.291 173.639 176.000 -0.115 0.000 0.932 228 Q CA -1.680 54.010 55.803 -0.189 0.000 0.731 228 Q CB 1.572 30.251 28.738 -0.098 0.000 1.383 228 Q HN 0.582 nan 8.270 nan 0.000 0.446 229 P HA -0.118 nan 4.420 nan 0.000 0.216 229 P C 0.007 177.307 177.300 -0.000 0.000 1.153 229 P CA 1.019 64.097 63.100 -0.037 0.000 0.848 229 P CB 0.296 31.998 31.700 0.004 0.000 0.787 230 D N -0.558 119.859 120.400 0.027 0.000 2.373 230 D HA 0.153 4.793 4.640 -0.000 0.000 0.227 230 D C 1.167 177.484 176.300 0.027 0.000 1.091 230 D CA -0.373 53.651 54.000 0.039 0.000 0.840 230 D CB 0.832 41.675 40.800 0.071 0.000 1.060 230 D HN -0.235 nan 8.370 nan 0.000 0.502 231 S N 2.065 117.775 115.700 0.016 0.000 2.474 231 S HA -0.090 4.379 4.470 -0.000 0.000 0.235 231 S C 1.193 175.805 174.600 0.020 0.000 0.997 231 S CA 0.747 58.954 58.200 0.011 0.000 0.949 231 S CB 0.009 63.213 63.200 0.006 0.000 0.766 231 S HN 0.415 nan 8.310 nan 0.000 0.517 232 S N 0.410 116.126 115.700 0.028 0.000 2.671 232 S HA 0.368 4.838 4.470 -0.000 0.000 0.220 232 S C -0.072 174.552 174.600 0.040 0.000 0.951 232 S CA -0.112 58.107 58.200 0.030 0.000 0.932 232 S CB 0.405 63.623 63.200 0.030 0.000 0.777 232 S HN 0.380 nan 8.310 nan 0.000 0.508 233 V N 2.019 121.962 119.914 0.049 0.000 3.178 233 V HA 0.388 4.508 4.120 -0.000 0.000 0.302 233 V C -1.583 174.552 176.094 0.069 0.000 1.262 233 V CA -1.288 61.051 62.300 0.065 0.000 1.030 233 V CB 2.069 33.948 31.823 0.093 0.000 1.074 233 V HN 0.210 nan 8.190 nan 0.000 0.438 234 K N 3.704 124.149 120.400 0.075 0.000 2.355 234 K HA 0.418 4.738 4.320 -0.000 0.000 0.270 234 K C -2.749 173.909 176.600 0.097 0.000 1.003 234 K CA -1.320 55.007 56.287 0.068 0.000 0.957 234 K CB -0.162 32.374 32.500 0.060 0.000 0.939 234 K HN 0.411 nan 8.250 nan 0.000 0.482 235 P HA 0.015 nan 4.420 nan 0.000 0.268 235 P C -1.126 176.216 177.300 0.069 0.000 1.208 235 P CA 0.284 63.370 63.100 -0.023 0.000 0.777 235 P CB 0.019 31.695 31.700 -0.039 0.000 0.875 236 Y N -1.716 118.586 120.300 0.003 0.000 2.588 236 Y HA 0.608 5.158 4.550 -0.000 0.000 0.343 236 Y C -0.260 175.639 175.900 -0.003 0.000 1.065 236 Y CA -1.721 56.376 58.100 -0.005 0.000 1.038 236 Y CB 1.097 39.550 38.460 -0.011 0.000 1.297 236 Y HN 0.121 nan 8.280 nan 0.000 0.467 237 R N 1.601 122.234 120.500 0.222 0.000 2.543 237 R HA 0.615 4.955 4.340 -0.000 0.000 0.277 237 R C -1.109 175.289 176.300 0.164 0.000 1.074 237 R CA -0.546 55.626 56.100 0.119 0.000 1.076 237 R CB 1.361 31.685 30.300 0.040 0.000 0.993 237 R HN 0.658 nan 8.270 nan 0.000 0.459 238 V N 2.947 122.932 119.914 0.120 0.000 3.216 238 V HA 0.275 4.395 4.120 -0.000 0.000 0.302 238 V C -1.906 174.310 176.094 0.203 0.000 1.286 238 V CA -0.864 61.536 62.300 0.167 0.000 1.048 238 V CB 2.310 34.269 31.823 0.227 0.000 1.081 238 V HN 0.708 nan 8.190 nan 0.000 0.442 239 Y N 3.294 123.718 120.300 0.206 0.000 2.328 239 Y HA 0.628 5.178 4.550 -0.000 0.000 0.337 239 Y C -0.081 175.976 175.900 0.263 0.000 1.008 239 Y CA -0.336 57.907 58.100 0.239 0.000 1.129 239 Y CB 1.201 39.832 38.460 0.284 0.000 1.185 239 Y HN 0.722 nan 8.280 nan 0.000 0.476 240 c N 5.836 124.328 118.600 -0.180 0.000 2.303 240 c HA 0.256 4.826 4.570 -0.000 0.000 0.326 240 c C -0.349 173.716 174.090 -0.043 0.000 1.285 240 c CA -0.878 55.436 56.329 -0.025 0.000 1.675 240 c CB 0.287 42.732 42.510 -0.108 0.000 2.289 240 c HN 0.736 nan 8.230 nan 0.000 0.512 241 D N 3.847 124.375 120.400 0.213 0.000 2.359 241 D HA 0.266 4.906 4.640 -0.000 0.000 0.230 241 D C 0.314 176.755 176.300 0.235 0.000 1.118 241 D CA -0.229 53.939 54.000 0.279 0.000 0.844 241 D CB 0.813 41.811 40.800 0.330 0.000 1.059 241 D HN 0.392 nan 8.370 nan 0.000 0.493 242 M N 2.993 122.684 119.600 0.151 0.000 2.404 242 M HA 0.171 4.651 4.480 -0.000 0.000 0.271 242 M C 0.268 176.641 176.300 0.121 0.000 1.128 242 M CA 0.042 55.405 55.300 0.106 0.000 0.982 242 M CB -0.578 32.043 32.600 0.036 0.000 1.445 242 M HN 0.300 nan 8.290 nan 0.000 0.495 243 N N -0.326 118.466 118.700 0.153 0.000 2.503 243 N HA 0.049 4.789 4.740 -0.000 0.000 0.210 243 N C 0.059 175.649 175.510 0.132 0.000 1.077 243 N CA 0.193 53.315 53.050 0.120 0.000 0.855 243 N CB 0.519 39.064 38.487 0.096 0.000 1.323 243 N HN 0.070 nan 8.380 nan 0.000 0.452 244 T N 1.833 116.480 114.554 0.155 0.000 2.916 244 T HA 0.012 4.362 4.350 -0.000 0.000 0.303 244 T C -0.065 174.788 174.700 0.255 0.000 1.025 244 T CA 0.133 62.292 62.100 0.098 0.000 1.142 244 T CB 0.482 69.307 68.868 -0.072 0.000 0.947 244 T HN 0.163 nan 8.240 nan 0.000 0.544 245 E N 3.089 123.394 120.200 0.175 0.000 2.024 245 E HA -0.349 4.001 4.350 -0.000 0.000 0.171 245 E C 0.305 177.111 176.600 0.343 0.000 1.417 245 E CA 0.069 56.627 56.400 0.265 0.000 0.650 245 E CB -1.040 28.858 29.700 0.330 0.000 1.044 245 E HN 0.696 nan 8.360 nan 0.000 0.308 246 N N -2.027 116.790 118.700 0.195 0.000 2.909 246 N HA -0.224 4.516 4.740 -0.000 0.000 0.242 246 N C 0.572 176.143 175.510 0.102 0.000 0.975 246 N CA 1.370 54.492 53.050 0.119 0.000 0.921 246 N CB -1.481 37.050 38.487 0.074 0.000 1.112 246 N HN 0.799 nan 8.380 nan 0.000 0.581 247 G N -0.970 107.961 108.800 0.218 0.000 2.804 247 G HA2 0.216 4.176 3.960 -0.000 0.000 0.230 247 G HA3 0.216 4.176 3.960 -0.000 0.000 0.230 247 G C 0.731 175.575 174.900 -0.094 0.000 1.386 247 G CA 0.958 46.158 45.100 0.167 0.000 0.875 247 G HN 1.419 nan 8.290 nan 0.000 0.557 248 G N -2.536 106.210 108.800 -0.091 0.000 2.132 248 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.228 248 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.228 248 G C 0.215 174.946 174.900 -0.282 0.000 1.000 248 G CA 0.860 45.836 45.100 -0.206 0.000 0.693 248 G HN 1.483 nan 8.290 nan 0.000 0.515 249 W N 0.825 122.144 121.300 0.032 0.000 2.331 249 W HA 0.581 5.241 4.660 -0.000 0.000 0.306 249 W C 0.494 177.052 176.519 0.066 0.000 1.162 249 W CA -0.521 56.859 57.345 0.058 0.000 1.232 249 W CB 1.281 30.784 29.460 0.073 0.000 1.235 249 W HN 0.044 nan 8.180 nan 0.000 0.479 250 T N 3.642 118.367 114.554 0.285 0.000 2.738 250 T HA 0.229 4.579 4.350 -0.000 0.000 0.298 250 T C 0.090 174.952 174.700 0.269 0.000 0.962 250 T CA -0.588 61.650 62.100 0.230 0.000 0.972 250 T CB 0.333 69.292 68.868 0.153 0.000 0.928 250 T HN 0.057 nan 8.240 nan 0.000 0.474 251 V N 5.946 126.041 119.914 0.301 0.000 2.529 251 V HA 0.116 4.236 4.120 -0.000 0.000 0.292 251 V C 1.461 177.631 176.094 0.127 0.000 1.028 251 V CA 0.295 62.727 62.300 0.220 0.000 1.074 251 V CB 0.103 32.108 31.823 0.305 0.000 0.958 251 V HN 0.901 nan 8.190 nan 0.000 0.481 252 I N 0.682 121.220 120.570 -0.053 0.000 4.323 252 I HA 0.414 4.584 4.170 -0.000 0.000 0.328 252 I C 0.530 176.368 176.117 -0.464 0.000 1.310 252 I CA 0.378 61.555 61.300 -0.205 0.000 1.186 252 I CB 0.613 38.511 38.000 -0.170 0.000 1.130 252 I HN 0.558 nan 8.210 nan 0.000 0.411 253 Q N 2.123 121.716 119.800 -0.345 0.000 2.309 253 Q HA 0.426 4.766 4.340 -0.000 0.000 0.273 253 Q C -2.064 173.808 176.000 -0.213 0.000 1.040 253 Q CA -0.376 55.313 55.803 -0.189 0.000 0.834 253 Q CB 2.851 31.721 28.738 0.220 0.000 1.345 253 Q HN 0.383 nan 8.270 nan 0.000 0.414 254 N N 1.783 120.375 118.700 -0.179 0.000 2.455 254 N HA 0.437 5.177 4.740 -0.000 0.000 0.285 254 N C -1.847 173.631 175.510 -0.052 0.000 1.080 254 N CA -0.368 52.602 53.050 -0.132 0.000 0.932 254 N CB 1.165 39.542 38.487 -0.184 0.000 1.610 254 N HN 0.403 nan 8.380 nan 0.000 0.493 255 R N 2.059 122.499 120.500 -0.099 0.000 2.621 255 R HA 0.435 4.775 4.340 -0.000 0.000 0.292 255 R C -0.050 176.187 176.300 -0.104 0.000 0.969 255 R CA -0.428 55.593 56.100 -0.132 0.000 0.887 255 R CB 1.468 31.681 30.300 -0.145 0.000 1.180 255 R HN 0.903 nan 8.270 nan 0.000 0.450 256 Q N -0.479 119.218 119.800 -0.171 0.000 1.671 256 Q HA 0.054 4.393 4.340 -0.000 0.000 0.177 256 Q C -0.619 175.258 176.000 -0.205 0.000 0.680 256 Q CA 0.214 55.932 55.803 -0.141 0.000 0.748 256 Q CB 0.522 29.195 28.738 -0.109 0.000 1.198 256 Q HN 0.517 nan 8.270 nan 0.000 0.387 257 D N -0.785 119.335 120.400 -0.467 0.000 2.530 257 D HA 0.189 4.829 4.640 -0.000 0.000 0.290 257 D C 1.029 176.991 176.300 -0.563 0.000 1.398 257 D CA 0.453 54.246 54.000 -0.345 0.000 0.848 257 D CB 0.189 40.989 40.800 0.001 0.000 1.279 257 D HN 0.362 nan 8.370 nan 0.000 0.483 258 G N 0.931 109.046 108.800 -1.141 0.000 2.166 258 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 258 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 258 G C 1.223 176.086 174.900 -0.061 0.000 0.986 258 G CA 1.055 45.852 45.100 -0.506 0.000 0.683 258 G HN 0.909 nan 8.290 nan 0.000 0.527 259 S N -1.902 113.774 115.700 -0.040 0.000 2.507 259 S HA 0.373 4.842 4.470 -0.000 0.000 0.235 259 S C 0.853 175.513 174.600 0.099 0.000 0.988 259 S CA 1.028 59.256 58.200 0.047 0.000 0.944 259 S CB 0.485 63.710 63.200 0.042 0.000 0.762 259 S HN 0.966 nan 8.310 nan 0.000 0.526 260 V N 1.619 121.637 119.914 0.172 0.000 2.823 260 V HA 0.441 4.561 4.120 -0.000 0.000 0.312 260 V C -0.825 175.442 176.094 0.289 0.000 1.072 260 V CA -1.093 61.338 62.300 0.217 0.000 0.937 260 V CB 1.901 33.884 31.823 0.268 0.000 1.013 260 V HN 0.184 nan 8.190 nan 0.000 0.430 261 D N 1.376 121.858 120.400 0.135 0.000 2.312 261 D HA 0.295 4.935 4.640 -0.000 0.000 0.252 261 D C -0.095 176.211 176.300 0.011 0.000 1.150 261 D CA 0.097 54.160 54.000 0.105 0.000 0.870 261 D CB 1.037 41.828 40.800 -0.014 0.000 1.153 261 D HN 0.350 nan 8.370 nan 0.000 0.457 262 F N 1.039 121.044 119.950 0.092 0.000 2.678 262 F HA 0.296 4.823 4.527 -0.000 0.000 0.305 262 F C 1.888 177.798 175.800 0.184 0.000 1.090 262 F CA -0.347 57.760 58.000 0.178 0.000 1.272 262 F CB 0.827 40.001 39.000 0.290 0.000 1.060 262 F HN 0.460 nan 8.300 nan 0.000 0.576 263 G N 2.073 111.020 108.800 0.244 0.000 3.343 263 G HA2 0.319 4.279 3.960 -0.000 0.000 0.264 263 G HA3 0.319 4.279 3.960 -0.000 0.000 0.264 263 G C 0.295 175.374 174.900 0.298 0.000 0.884 263 G CA -0.378 44.894 45.100 0.288 0.000 1.916 263 G HN 0.063 nan 8.290 nan 0.000 0.618 264 R N 0.415 121.066 120.500 0.253 0.000 2.856 264 R HA 0.459 4.799 4.340 -0.000 0.000 0.258 264 R C 0.105 176.503 176.300 0.163 0.000 1.066 264 R CA -0.887 55.262 56.100 0.081 0.000 1.045 264 R CB 1.852 31.823 30.300 -0.548 0.000 1.178 264 R HN 0.193 nan 8.270 nan 0.000 0.499 265 K N 0.363 120.735 120.400 -0.048 0.000 2.233 265 K HA -0.020 4.300 4.320 -0.000 0.000 0.239 265 K C 1.013 177.714 176.600 0.169 0.000 1.064 265 K CA -0.325 55.870 56.287 -0.153 0.000 0.884 265 K CB 0.449 32.860 32.500 -0.148 0.000 1.166 265 K HN 0.550 nan 8.250 nan 0.000 0.512 266 W N 1.436 122.735 121.300 -0.002 0.000 2.358 266 W HA -0.236 4.424 4.660 -0.000 0.000 0.303 266 W C 1.315 177.919 176.519 0.143 0.000 1.208 266 W CA 2.150 59.565 57.345 0.116 0.000 1.274 266 W CB -0.192 29.311 29.460 0.072 0.000 1.138 266 W HN 0.738 nan 8.180 nan 0.000 0.515 267 D N -0.421 120.138 120.400 0.264 0.000 2.097 267 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 267 D C -0.785 175.548 176.300 0.056 0.000 0.989 267 D CA 1.826 55.914 54.000 0.147 0.000 0.827 267 D CB -1.088 39.801 40.800 0.149 0.000 0.966 267 D HN 0.003 nan 8.370 nan 0.000 0.456 268 P HA -0.115 nan 4.420 nan 0.000 0.217 268 P C 0.730 178.113 177.300 0.138 0.000 1.150 268 P CA 1.021 64.136 63.100 0.024 0.000 0.832 268 P CB -0.089 31.508 31.700 -0.172 0.000 0.787 269 Y N 0.110 120.444 120.300 0.057 0.000 2.352 269 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 269 Y C 2.416 178.191 175.900 -0.209 0.000 1.136 269 Y CA 1.312 59.409 58.100 -0.006 0.000 1.227 269 Y CB -0.418 37.903 38.460 -0.231 0.000 0.991 269 Y HN -0.087 nan 8.280 nan 0.000 0.545 270 K N -0.306 119.992 120.400 -0.169 0.000 2.116 270 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 270 K C 1.577 178.116 176.600 -0.102 0.000 1.052 270 K CA 1.165 57.305 56.287 -0.246 0.000 0.952 270 K CB 0.132 32.538 32.500 -0.157 0.000 0.729 270 K HN 0.209 nan 8.250 nan 0.000 0.446 271 Q N -0.022 119.764 119.800 -0.023 0.000 2.339 271 Q HA 0.151 4.491 4.340 -0.000 0.000 0.205 271 Q C 0.507 176.485 176.000 -0.038 0.000 0.925 271 Q CA 0.907 56.697 55.803 -0.023 0.000 0.898 271 Q CB 0.962 29.706 28.738 0.010 0.000 1.013 271 Q HN 0.477 nan 8.270 nan 0.000 0.504 272 G N 1.509 110.331 108.800 0.037 0.000 2.697 272 G HA2 0.001 3.961 3.960 -0.000 0.000 0.686 272 G HA3 0.001 3.961 3.960 -0.000 0.000 0.686 272 G C -0.766 174.169 174.900 0.058 0.000 1.179 272 G CA -0.412 44.670 45.100 -0.029 0.000 0.765 272 G HN 0.221 nan 8.290 nan 0.000 0.649 273 F N -0.690 119.240 119.950 -0.034 0.000 2.779 273 F HA 0.942 5.469 4.527 -0.000 0.000 0.316 273 F C 0.700 176.472 175.800 -0.046 0.000 1.164 273 F CA -0.204 57.740 58.000 -0.093 0.000 0.924 273 F CB 1.053 39.930 39.000 -0.205 0.000 1.348 273 F HN 2.522 nan 8.300 nan 0.000 0.467 274 G N 1.212 110.136 108.800 0.207 0.000 2.610 274 G HA2 0.020 3.980 3.960 -0.000 0.000 0.304 274 G HA3 0.020 3.980 3.960 -0.000 0.000 0.304 274 G C -2.089 172.857 174.900 0.077 0.000 1.309 274 G CA -0.783 44.408 45.100 0.151 0.000 0.906 274 G HN 1.002 nan 8.290 nan 0.000 0.521 275 N N 0.035 118.789 118.700 0.090 0.000 2.392 275 N HA 0.422 5.162 4.740 -0.000 0.000 0.283 275 N C 1.296 176.762 175.510 -0.074 0.000 1.003 275 N CA -0.176 52.879 53.050 0.009 0.000 0.892 275 N CB 2.104 40.614 38.487 0.038 0.000 1.193 275 N HN 0.376 nan 8.380 nan 0.000 0.487 276 V N 0.750 120.497 119.914 -0.278 0.000 2.379 276 V HA 0.050 4.170 4.120 -0.000 0.000 0.245 276 V C 0.947 176.988 176.094 -0.088 0.000 1.044 276 V CA 1.501 63.473 62.300 -0.547 0.000 1.036 276 V CB -0.362 31.172 31.823 -0.483 0.000 0.664 276 V HN 0.837 nan 8.190 nan 0.000 0.453 277 A N -0.740 122.083 122.820 0.005 0.000 2.606 277 A HA 0.717 5.037 4.320 -0.000 0.000 0.293 277 A C -0.352 177.265 177.584 0.055 0.000 1.082 277 A CA 0.182 52.279 52.037 0.100 0.000 0.685 277 A CB 1.657 20.793 19.000 0.227 0.000 1.284 277 A HN 0.271 nan 8.150 nan 0.000 0.408 278 T N -1.196 113.391 114.554 0.056 0.000 2.901 278 T HA 0.639 4.989 4.350 -0.000 0.000 0.293 278 T C -0.390 174.316 174.700 0.011 0.000 1.084 278 T CA -0.859 61.256 62.100 0.024 0.000 1.008 278 T CB 0.981 69.856 68.868 0.012 0.000 1.170 278 T HN 0.573 nan 8.240 nan 0.000 0.509 279 N N 0.753 119.440 118.700 -0.022 0.000 2.518 279 N HA 0.327 5.067 4.740 -0.000 0.000 0.266 279 N C 0.108 175.568 175.510 -0.084 0.000 1.196 279 N CA -0.315 52.692 53.050 -0.072 0.000 0.947 279 N CB 0.527 38.968 38.487 -0.077 0.000 1.098 279 N HN 0.696 nan 8.380 nan 0.000 0.450 280 T N 0.866 115.328 114.554 -0.155 0.000 3.419 280 T HA 0.127 4.477 4.350 -0.000 0.000 0.228 280 T C -1.000 173.629 174.700 -0.119 0.000 0.939 280 T CA -0.568 61.457 62.100 -0.125 0.000 0.992 280 T CB -0.915 67.863 68.868 -0.151 0.000 1.186 280 T HN 0.477 nan 8.240 nan 0.000 0.612 281 D N 1.487 121.834 120.400 -0.089 0.000 5.864 281 D HA -0.092 4.548 4.640 -0.000 0.000 0.244 281 D C 1.250 177.502 176.300 -0.081 0.000 1.511 281 D CA 1.662 55.622 54.000 -0.068 0.000 1.451 281 D CB -1.029 39.746 40.800 -0.043 0.000 0.732 281 D HN 0.687 nan 8.370 nan 0.000 0.394 282 G N 0.985 109.744 108.800 -0.068 0.000 2.200 282 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.267 282 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.267 282 G C 0.202 175.048 174.900 -0.091 0.000 0.993 282 G CA 0.926 45.989 45.100 -0.061 0.000 0.701 282 G HN 0.494 nan 8.290 nan 0.000 0.524 283 K N 0.522 120.829 120.400 -0.155 0.000 2.182 283 K HA 0.288 4.608 4.320 -0.000 0.000 0.262 283 K C 1.305 177.776 176.600 -0.214 0.000 0.957 283 K CA -0.390 55.736 56.287 -0.267 0.000 0.842 283 K CB 1.102 33.270 32.500 -0.553 0.000 1.099 283 K HN 0.332 nan 8.250 nan 0.000 0.438 284 N N 1.551 120.173 118.700 -0.130 0.000 2.409 284 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 284 N C 0.380 175.895 175.510 0.008 0.000 1.032 284 N CA 0.684 53.717 53.050 -0.028 0.000 0.898 284 N CB -0.197 38.316 38.487 0.043 0.000 0.971 284 N HN 0.571 nan 8.380 nan 0.000 0.441 285 Y N -0.700 119.585 120.300 -0.025 0.000 2.567 285 Y HA 0.654 5.203 4.550 -0.000 0.000 0.333 285 Y C -0.572 175.316 175.900 -0.020 0.000 1.106 285 Y CA -1.904 56.173 58.100 -0.039 0.000 1.157 285 Y CB 0.728 39.148 38.460 -0.067 0.000 1.277 285 Y HN -0.149 nan 8.280 nan 0.000 0.490 286 c N 2.684 121.385 118.600 0.168 0.000 2.184 286 c HA 0.472 5.042 4.570 -0.000 0.000 0.328 286 c C 1.411 175.662 174.090 0.269 0.000 1.081 286 c CA -0.080 56.320 56.329 0.119 0.000 1.533 286 c CB -0.440 42.125 42.510 0.093 0.000 1.905 286 c HN 1.136 nan 8.230 nan 0.000 0.439 287 G N 2.174 111.143 108.800 0.281 0.000 3.042 287 G HA2 0.241 4.201 3.960 -0.000 0.000 0.212 287 G HA3 0.241 4.201 3.960 -0.000 0.000 0.212 287 G C 0.303 175.455 174.900 0.420 0.000 1.166 287 G CA 0.220 45.554 45.100 0.391 0.000 0.767 287 G HN 0.631 nan 8.290 nan 0.000 0.546 288 L N 1.724 123.123 121.223 0.293 0.000 2.329 288 L HA 0.417 4.757 4.340 -0.000 0.000 0.279 288 L C -2.192 174.675 176.870 -0.005 0.000 1.014 288 L CA -2.325 52.599 54.840 0.141 0.000 0.814 288 L CB 2.861 44.948 42.059 0.047 0.000 1.257 288 L HN -0.101 nan 8.230 nan 0.000 0.424 289 P HA 0.203 nan 4.420 nan 0.000 0.277 289 P C -0.490 176.732 177.300 -0.129 0.000 1.240 289 P CA -0.148 62.636 63.100 -0.526 0.000 0.798 289 P CB 1.785 32.899 31.700 -0.977 0.000 0.979 290 G N 1.390 110.207 108.800 0.028 0.000 2.642 290 G HA2 0.316 4.275 3.960 -0.000 0.000 0.291 290 G HA3 0.316 4.275 3.960 -0.000 0.000 0.291 290 G C -0.797 174.214 174.900 0.186 0.000 1.345 290 G CA -0.646 44.504 45.100 0.083 0.000 1.043 290 G HN 0.464 nan 8.290 nan 0.000 0.528 291 E N -0.239 120.075 120.200 0.189 0.000 2.259 291 E HA 0.456 4.806 4.350 -0.000 0.000 0.281 291 E C -1.240 175.601 176.600 0.402 0.000 1.027 291 E CA -0.029 56.528 56.400 0.262 0.000 0.838 291 E CB 1.343 31.201 29.700 0.264 0.000 1.066 291 E HN 0.502 nan 8.360 nan 0.000 0.401 292 Y N 0.306 120.737 120.300 0.218 0.000 2.713 292 Y HA 0.457 5.007 4.550 -0.000 0.000 0.335 292 Y C -2.051 173.871 175.900 0.037 0.000 1.222 292 Y CA -1.389 56.724 58.100 0.022 0.000 1.061 292 Y CB 1.123 39.556 38.460 -0.045 0.000 1.314 292 Y HN 0.579 nan 8.280 nan 0.000 0.453 293 W N 5.348 126.385 121.300 -0.439 0.000 2.554 293 W HA 0.362 5.022 4.660 -0.000 0.000 0.324 293 W C -0.440 175.935 176.519 -0.240 0.000 1.018 293 W CA -1.003 56.048 57.345 -0.489 0.000 1.243 293 W CB 2.232 31.064 29.460 -1.046 0.000 1.345 293 W HN 0.898 nan 8.180 nan 0.000 0.441 294 L N 5.320 126.261 121.223 -0.470 0.000 2.042 294 L HA 0.128 4.468 4.340 -0.000 0.000 0.210 294 L C 0.869 177.509 176.870 -0.385 0.000 1.076 294 L CA 2.778 57.463 54.840 -0.258 0.000 0.749 294 L CB -0.678 41.254 42.059 -0.212 0.000 0.893 294 L HN 0.666 nan 8.230 nan 0.000 0.432 295 G N -1.732 106.705 108.800 -0.606 0.000 2.801 295 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.648 295 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.648 295 G C 0.029 174.726 174.900 -0.338 0.000 1.415 295 G CA -0.047 44.880 45.100 -0.288 0.000 0.887 295 G HN 0.258 nan 8.290 nan 0.000 0.627 296 N N 0.447 118.953 118.700 -0.322 0.000 2.104 296 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 296 N C 1.466 176.699 175.510 -0.462 0.000 1.024 296 N CA 1.408 54.048 53.050 -0.684 0.000 0.853 296 N CB 0.036 37.467 38.487 -1.760 0.000 1.008 296 N HN 0.563 nan 8.380 nan 0.000 0.424 297 D N 0.946 121.195 120.400 -0.251 0.000 2.117 297 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 297 D C 1.744 178.010 176.300 -0.058 0.000 0.987 297 D CA 1.154 55.144 54.000 -0.017 0.000 0.829 297 D CB -0.051 40.762 40.800 0.021 0.000 0.961 297 D HN 0.236 nan 8.370 nan 0.000 0.460 298 K N 0.112 120.423 120.400 -0.149 0.000 2.057 298 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 298 K C 2.308 178.861 176.600 -0.078 0.000 1.050 298 K CA 0.608 56.807 56.287 -0.147 0.000 0.935 298 K CB -0.047 32.242 32.500 -0.350 0.000 0.715 298 K HN 0.137 nan 8.250 nan 0.000 0.439 299 I N 0.397 120.882 120.570 -0.142 0.000 2.179 299 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 299 I C 2.614 178.692 176.117 -0.065 0.000 1.088 299 I CA 1.028 62.268 61.300 -0.100 0.000 1.357 299 I CB -0.341 37.574 38.000 -0.142 0.000 1.051 299 I HN 0.170 nan 8.210 nan 0.000 0.409 300 S N 0.221 115.895 115.700 -0.044 0.000 2.359 300 S HA -0.284 4.186 4.470 -0.000 0.000 0.224 300 S C 2.137 176.734 174.600 -0.006 0.000 1.035 300 S CA 1.648 59.849 58.200 0.000 0.000 1.018 300 S CB -0.312 62.962 63.200 0.123 0.000 0.876 300 S HN 0.408 nan 8.310 nan 0.000 0.448 301 Q N 0.493 120.303 119.800 0.017 0.000 2.124 301 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 301 Q C 2.205 178.218 176.000 0.021 0.000 0.977 301 Q CA 1.414 57.234 55.803 0.028 0.000 0.850 301 Q CB -0.412 28.357 28.738 0.052 0.000 0.901 301 Q HN 0.638 nan 8.270 nan 0.000 0.429 302 L N 0.220 121.456 121.223 0.022 0.000 2.005 302 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 302 L C 2.676 179.538 176.870 -0.014 0.000 1.072 302 L CA 1.849 56.704 54.840 0.024 0.000 0.744 302 L CB -0.915 41.176 42.059 0.054 0.000 0.895 302 L HN 0.311 nan 8.230 nan 0.000 0.433 303 T N -2.670 111.846 114.554 -0.063 0.000 2.929 303 T HA -0.196 4.154 4.350 -0.000 0.000 0.271 303 T C 1.840 176.486 174.700 -0.090 0.000 1.085 303 T CA 0.937 62.965 62.100 -0.121 0.000 1.125 303 T CB -0.265 68.400 68.868 -0.337 0.000 0.874 303 T HN 0.271 nan 8.240 nan 0.000 0.494 304 R N -0.429 120.036 120.500 -0.058 0.000 2.317 304 R HA 0.409 4.749 4.340 -0.000 0.000 0.208 304 R C 2.280 178.571 176.300 -0.016 0.000 0.914 304 R CA 0.047 56.127 56.100 -0.035 0.000 1.060 304 R CB -0.186 30.102 30.300 -0.019 0.000 1.015 304 R HN 0.419 nan 8.270 nan 0.000 0.498 305 M N -0.377 119.216 119.600 -0.013 0.000 2.175 305 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 305 M C 0.977 177.273 176.300 -0.008 0.000 1.063 305 M CA 1.320 56.617 55.300 -0.005 0.000 1.119 305 M CB 0.200 32.798 32.600 -0.003 0.000 1.377 305 M HN 0.236 nan 8.290 nan 0.000 0.415 306 G N -0.947 107.842 108.800 -0.018 0.000 2.495 306 G HA2 0.349 4.309 3.960 -0.000 0.000 0.294 306 G HA3 0.349 4.309 3.960 -0.000 0.000 0.294 306 G C -3.027 171.861 174.900 -0.021 0.000 1.397 306 G CA -0.999 44.091 45.100 -0.017 0.000 0.790 306 G HN -0.122 nan 8.290 nan 0.000 0.486 307 P HA 0.239 nan 4.420 nan 0.000 0.262 307 P C -0.452 176.861 177.300 0.020 0.000 1.182 307 P CA 0.609 63.730 63.100 0.034 0.000 0.761 307 P CB 0.685 32.450 31.700 0.109 0.000 0.795 308 T N 2.327 116.898 114.554 0.029 0.000 2.886 308 T HA 0.344 4.694 4.350 -0.000 0.000 0.292 308 T C -0.140 174.600 174.700 0.066 0.000 1.012 308 T CA -0.746 61.381 62.100 0.046 0.000 0.982 308 T CB 1.629 70.528 68.868 0.051 0.000 1.018 308 T HN 0.439 nan 8.240 nan 0.000 0.451 309 E N 2.120 122.369 120.200 0.081 0.000 2.222 309 E HA 0.725 5.075 4.350 -0.000 0.000 0.272 309 E C -1.184 175.495 176.600 0.132 0.000 0.982 309 E CA -1.100 55.314 56.400 0.023 0.000 0.842 309 E CB 1.604 31.374 29.700 0.117 0.000 1.144 309 E HN 0.323 nan 8.360 nan 0.000 0.397 310 L N 2.449 123.641 121.223 -0.053 0.000 2.385 310 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 310 L C -1.876 174.910 176.870 -0.139 0.000 0.990 310 L CA -1.001 53.786 54.840 -0.089 0.000 0.821 310 L CB 1.803 43.550 42.059 -0.520 0.000 1.279 310 L HN 0.652 nan 8.230 nan 0.000 0.412 311 L N 6.380 127.541 121.223 -0.104 0.000 2.343 311 L HA 0.637 4.977 4.340 -0.000 0.000 0.278 311 L C -1.279 175.448 176.870 -0.239 0.000 0.996 311 L CA -0.106 54.580 54.840 -0.257 0.000 0.831 311 L CB 1.169 42.778 42.059 -0.751 0.000 1.232 311 L HN 0.586 nan 8.230 nan 0.000 0.413 312 I N 4.577 125.037 120.570 -0.184 0.000 2.354 312 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 312 I C -0.321 175.605 176.117 -0.318 0.000 0.989 312 I CA -0.436 60.742 61.300 -0.203 0.000 1.188 312 I CB 1.549 39.465 38.000 -0.141 0.000 1.342 312 I HN 0.605 nan 8.210 nan 0.000 0.457 313 E N 7.648 127.667 120.200 -0.301 0.000 2.256 313 E HA 0.717 5.067 4.350 -0.000 0.000 0.267 313 E C -0.883 175.540 176.600 -0.294 0.000 0.892 313 E CA -0.875 55.331 56.400 -0.323 0.000 0.775 313 E CB 2.722 32.256 29.700 -0.276 0.000 1.207 313 E HN 0.519 nan 8.360 nan 0.000 0.420 314 M N -0.036 119.369 119.600 -0.325 0.000 2.569 314 M HA 0.620 5.100 4.480 -0.000 0.000 0.279 314 M C -1.423 174.776 176.300 -0.169 0.000 1.253 314 M CA -0.830 54.340 55.300 -0.216 0.000 0.867 314 M CB 2.736 35.223 32.600 -0.188 0.000 1.727 314 M HN 0.439 nan 8.290 nan 0.000 0.467 315 E N 1.604 121.783 120.200 -0.035 0.000 2.308 315 E HA 0.357 4.707 4.350 -0.000 0.000 0.275 315 E C -1.865 174.800 176.600 0.108 0.000 0.890 315 E CA -0.589 55.825 56.400 0.024 0.000 0.754 315 E CB 2.391 32.038 29.700 -0.088 0.000 1.207 315 E HN 0.824 nan 8.360 nan 0.000 0.426 316 D N 1.526 122.081 120.400 0.257 0.000 2.451 316 D HA 0.080 4.720 4.640 -0.000 0.000 0.259 316 D C 0.304 176.630 176.300 0.044 0.000 1.201 316 D CA -0.377 53.764 54.000 0.235 0.000 1.028 316 D CB 0.298 41.165 40.800 0.112 0.000 1.095 316 D HN 0.509 nan 8.370 nan 0.000 0.539 317 W N -0.869 120.534 121.300 0.173 0.000 3.096 317 W HA 0.141 4.801 4.660 -0.000 0.000 0.241 317 W C 1.112 177.658 176.519 0.045 0.000 1.316 317 W CA -0.154 57.214 57.345 0.038 0.000 1.520 317 W CB 0.100 29.532 29.460 -0.046 0.000 1.128 317 W HN 0.161 nan 8.180 nan 0.000 0.707 318 K N -0.679 119.842 120.400 0.202 0.000 2.374 318 K HA 0.316 4.636 4.320 -0.000 0.000 0.202 318 K C 1.553 178.202 176.600 0.082 0.000 1.040 318 K CA 0.688 57.055 56.287 0.133 0.000 1.085 318 K CB 0.876 33.441 32.500 0.109 0.000 0.873 318 K HN 0.107 nan 8.250 nan 0.000 0.539 319 G N 1.388 110.224 108.800 0.061 0.000 2.213 319 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.226 319 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.226 319 G C -0.223 174.709 174.900 0.052 0.000 0.992 319 G CA -0.204 44.916 45.100 0.033 0.000 0.632 319 G HN 0.248 nan 8.290 nan 0.000 0.511 320 D N 1.684 122.150 120.400 0.110 0.000 2.372 320 D HA 0.505 5.144 4.640 -0.000 0.000 0.243 320 D C 0.636 177.042 176.300 0.176 0.000 1.121 320 D CA 0.665 54.758 54.000 0.155 0.000 0.898 320 D CB 0.961 41.906 40.800 0.240 0.000 1.202 320 D HN 0.729 nan 8.370 nan 0.000 0.428 321 K N -1.011 119.398 120.400 0.014 0.000 2.502 321 K HA 0.696 5.016 4.320 -0.000 0.000 0.257 321 K C -0.799 175.558 176.600 -0.406 0.000 0.938 321 K CA -1.006 55.166 56.287 -0.191 0.000 0.819 321 K CB 2.061 34.466 32.500 -0.158 0.000 1.333 321 K HN 0.220 nan 8.250 nan 0.000 0.434 322 V N -2.046 117.444 119.914 -0.707 0.000 3.167 322 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 322 V C -1.319 174.413 176.094 -0.604 0.000 1.207 322 V CA -1.046 60.817 62.300 -0.729 0.000 1.059 322 V CB 1.778 32.886 31.823 -1.191 0.000 1.079 322 V HN 1.059 nan 8.190 nan 0.000 0.446 323 K N 0.698 120.797 120.400 -0.503 0.000 2.555 323 K HA 0.939 5.259 4.320 -0.000 0.000 0.279 323 K C -1.239 175.143 176.600 -0.364 0.000 0.986 323 K CA -0.544 55.483 56.287 -0.435 0.000 0.880 323 K CB 2.388 34.689 32.500 -0.332 0.000 1.474 323 K HN 1.631 nan 8.250 nan 0.000 0.433 324 A N 1.698 124.330 122.820 -0.312 0.000 2.353 324 A HA 0.428 4.748 4.320 -0.000 0.000 0.299 324 A C -1.692 175.803 177.584 -0.148 0.000 1.089 324 A CA -0.631 51.324 52.037 -0.137 0.000 0.736 324 A CB 0.922 19.950 19.000 0.045 0.000 1.195 324 A HN 0.740 nan 8.150 nan 0.000 0.447 325 H N 1.932 120.755 119.070 -0.413 0.000 2.524 325 H HA 0.640 5.196 4.556 -0.000 0.000 0.353 325 H C -2.007 173.027 175.328 -0.491 0.000 1.136 325 H CA -0.394 55.465 56.048 -0.314 0.000 1.193 325 H CB 1.351 30.962 29.762 -0.252 0.000 1.558 325 H HN 0.608 nan 8.280 nan 0.000 0.515 326 Y N 2.027 122.022 120.300 -0.508 0.000 2.329 326 Y HA 0.218 4.768 4.550 -0.000 0.000 0.328 326 Y C 1.185 176.806 175.900 -0.464 0.000 0.992 326 Y CA -0.323 57.611 58.100 -0.276 0.000 1.151 326 Y CB 2.243 40.602 38.460 -0.168 0.000 1.150 326 Y HN 0.879 nan 8.280 nan 0.000 0.450 327 G N 1.975 110.650 108.800 -0.208 0.000 2.470 327 G HA2 0.148 4.108 3.960 -0.000 0.000 0.220 327 G HA3 0.148 4.108 3.960 -0.000 0.000 0.220 327 G C 0.569 175.133 174.900 -0.560 0.000 1.121 327 G CA 0.725 45.533 45.100 -0.487 0.000 0.766 327 G HN 0.808 nan 8.290 nan 0.000 0.553 328 G N -1.042 107.636 108.800 -0.203 0.000 2.566 328 G HA2 0.529 4.489 3.960 -0.000 0.000 0.311 328 G HA3 0.529 4.489 3.960 -0.000 0.000 0.311 328 G C -1.992 172.957 174.900 0.081 0.000 1.322 328 G CA -0.702 44.343 45.100 -0.093 0.000 0.969 328 G HN 0.153 nan 8.290 nan 0.000 0.490 329 F N 2.147 122.025 119.950 -0.119 0.000 2.623 329 F HA 0.696 5.223 4.527 -0.000 0.000 0.323 329 F C -0.524 175.213 175.800 -0.106 0.000 1.158 329 F CA -0.799 57.121 58.000 -0.133 0.000 1.030 329 F CB 2.041 40.968 39.000 -0.121 0.000 1.280 329 F HN 0.736 nan 8.300 nan 0.000 0.474 330 T N 2.573 116.830 114.554 -0.494 0.000 2.916 330 T HA 0.799 5.149 4.350 -0.000 0.000 0.305 330 T C -1.888 172.465 174.700 -0.578 0.000 1.119 330 T CA -0.847 60.945 62.100 -0.514 0.000 1.008 330 T CB 1.605 70.347 68.868 -0.211 0.000 1.129 330 T HN 0.496 nan 8.240 nan 0.000 0.480 331 V N 3.280 122.936 119.914 -0.431 0.000 2.482 331 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 331 V C -0.278 175.827 176.094 0.017 0.000 1.026 331 V CA -0.865 61.338 62.300 -0.161 0.000 0.856 331 V CB 1.639 33.411 31.823 -0.084 0.000 1.001 331 V HN 0.897 nan 8.190 nan 0.000 0.424 332 Q N 2.695 122.561 119.800 0.109 0.000 2.500 332 Q HA 0.232 4.572 4.340 -0.000 0.000 0.215 332 Q C 0.381 176.496 176.000 0.192 0.000 1.062 332 Q CA -0.162 55.712 55.803 0.119 0.000 0.996 332 Q CB 0.591 29.401 28.738 0.119 0.000 1.239 332 Q HN 0.945 nan 8.270 nan 0.000 0.578 333 N N -0.922 117.844 118.700 0.111 0.000 2.285 333 N HA -0.090 4.649 4.740 -0.000 0.000 0.262 333 N C 0.732 176.137 175.510 -0.176 0.000 1.299 333 N CA 0.045 53.148 53.050 0.089 0.000 0.930 333 N CB 0.288 38.806 38.487 0.051 0.000 1.157 333 N HN 0.686 nan 8.380 nan 0.000 0.532 334 E N -0.763 119.240 120.200 -0.328 0.000 2.085 334 E HA -0.220 4.129 4.350 -0.000 0.000 0.194 334 E C 1.673 178.091 176.600 -0.304 0.000 0.994 334 E CA 1.460 57.444 56.400 -0.693 0.000 0.801 334 E CB -0.479 29.096 29.700 -0.208 0.000 0.743 334 E HN 0.670 nan 8.360 nan 0.000 0.453 335 A N 0.818 123.554 122.820 -0.140 0.000 2.076 335 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 335 A C 1.603 179.128 177.584 -0.098 0.000 1.160 335 A CA 1.339 53.321 52.037 -0.092 0.000 0.653 335 A CB -0.291 18.681 19.000 -0.047 0.000 0.801 335 A HN 0.289 nan 8.150 nan 0.000 0.455 336 N N -0.619 118.031 118.700 -0.083 0.000 2.273 336 N HA 0.119 4.859 4.740 -0.000 0.000 0.231 336 N C -0.581 174.951 175.510 0.035 0.000 1.134 336 N CA 0.036 53.082 53.050 -0.007 0.000 0.856 336 N CB 0.435 38.971 38.487 0.082 0.000 1.068 336 N HN 0.345 nan 8.380 nan 0.000 0.510 337 K N 0.150 120.499 120.400 -0.084 0.000 3.016 337 K HA -0.237 4.083 4.320 -0.000 0.000 0.262 337 K C -0.857 175.978 176.600 0.391 0.000 1.043 337 K CA 0.298 56.642 56.287 0.095 0.000 0.761 337 K CB -1.954 30.514 32.500 -0.053 0.000 1.230 337 K HN 0.277 nan 8.250 nan 0.000 0.485 338 Y N -2.007 118.510 120.300 0.361 0.000 3.491 338 Y HA -0.327 4.223 4.550 -0.000 0.000 0.215 338 Y C 0.830 177.069 175.900 0.564 0.000 1.219 338 Y CA 1.208 59.525 58.100 0.362 0.000 1.485 338 Y CB -2.258 36.330 38.460 0.213 0.000 1.450 338 Y HN 0.492 nan 8.280 nan 0.000 0.603 339 Q N 0.820 120.968 119.800 0.579 0.000 2.283 339 Q HA 0.246 4.586 4.340 -0.000 0.000 0.301 339 Q C 0.314 176.419 176.000 0.175 0.000 1.063 339 Q CA 0.106 56.170 55.803 0.435 0.000 0.952 339 Q CB 0.479 29.416 28.738 0.332 0.000 1.166 339 Q HN 0.598 nan 8.270 nan 0.000 0.381 340 I N 2.157 122.685 120.570 -0.069 0.000 2.498 340 I HA 0.400 4.570 4.170 -0.000 0.000 0.301 340 I C -0.913 175.035 176.117 -0.281 0.000 0.984 340 I CA -0.172 60.881 61.300 -0.412 0.000 1.204 340 I CB 1.692 38.951 38.000 -1.235 0.000 1.362 340 I HN 0.559 nan 8.210 nan 0.000 0.471 341 S N 6.284 121.844 115.700 -0.233 0.000 2.572 341 S HA 0.721 5.191 4.470 -0.000 0.000 0.274 341 S C -1.284 173.273 174.600 -0.071 0.000 1.150 341 S CA -0.498 57.618 58.200 -0.140 0.000 0.944 341 S CB 1.355 64.496 63.200 -0.098 0.000 1.071 341 S HN 0.643 nan 8.310 nan 0.000 0.479 342 V N 2.406 122.273 119.914 -0.080 0.000 2.971 342 V HA 0.911 5.030 4.120 -0.000 0.000 0.309 342 V C -0.998 175.118 176.094 0.037 0.000 1.130 342 V CA -0.930 61.340 62.300 -0.050 0.000 0.964 342 V CB 1.747 33.356 31.823 -0.356 0.000 1.029 342 V HN 1.013 nan 8.190 nan 0.000 0.427 343 N N 0.671 119.451 118.700 0.134 0.000 3.243 343 N HA 0.445 5.185 4.740 -0.000 0.000 0.280 343 N C -0.837 174.786 175.510 0.189 0.000 1.545 343 N CA -0.578 52.569 53.050 0.161 0.000 0.854 343 N CB 0.837 39.366 38.487 0.070 0.000 1.612 343 N HN 0.820 nan 8.380 nan 0.000 0.577 344 K N -0.908 119.568 120.400 0.126 0.000 3.653 344 K HA -0.266 4.054 4.320 -0.000 0.000 0.275 344 K C -1.204 175.434 176.600 0.065 0.000 0.962 344 K CA 0.318 56.649 56.287 0.073 0.000 0.773 344 K CB -1.767 30.724 32.500 -0.014 0.000 1.463 344 K HN 0.531 nan 8.250 nan 0.000 0.450 345 Y N 1.922 122.195 120.300 -0.045 0.000 2.336 345 Y HA 0.207 4.757 4.550 -0.000 0.000 0.331 345 Y C 0.303 176.116 175.900 -0.144 0.000 1.211 345 Y CA -0.024 57.934 58.100 -0.236 0.000 1.346 345 Y CB 0.726 39.071 38.460 -0.191 0.000 1.271 345 Y HN 0.237 nan 8.280 nan 0.000 0.538 346 R N 3.961 123.700 120.500 -1.268 0.000 2.603 346 R HA 0.676 5.016 4.340 -0.000 0.000 0.280 346 R C -1.023 174.654 176.300 -1.039 0.000 1.185 346 R CA -0.603 54.928 56.100 -0.948 0.000 1.039 346 R CB 1.111 31.172 30.300 -0.399 0.000 1.247 346 R HN 0.992 nan 8.270 nan 0.000 0.413 347 G N -0.116 108.152 108.800 -0.885 0.000 2.342 347 G HA2 0.339 4.298 3.960 -0.000 0.000 0.297 347 G HA3 0.339 4.298 3.960 -0.000 0.000 0.297 347 G C -0.114 174.680 174.900 -0.177 0.000 1.313 347 G CA -0.210 44.622 45.100 -0.446 0.000 0.830 347 G HN 0.434 nan 8.290 nan 0.000 0.506 348 T N -2.978 111.479 114.554 -0.162 0.000 3.040 348 T HA 0.506 4.855 4.350 -0.000 0.000 0.266 348 T C 1.701 176.289 174.700 -0.185 0.000 1.005 348 T CA 1.458 63.474 62.100 -0.140 0.000 0.906 348 T CB 0.948 69.694 68.868 -0.203 0.000 1.082 348 T HN 1.290 nan 8.240 nan 0.000 0.531 349 A N 1.209 123.919 122.820 -0.184 0.000 2.147 349 A HA 0.708 5.028 4.320 -0.000 0.000 0.211 349 A C 1.368 179.108 177.584 0.259 0.000 1.160 349 A CA 0.299 52.184 52.037 -0.253 0.000 0.781 349 A CB -0.506 18.086 19.000 -0.681 0.000 0.842 349 A HN 1.474 nan 8.150 nan 0.000 0.475 350 G N -0.360 108.657 108.800 0.362 0.000 3.067 350 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 350 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 350 G C -0.396 174.639 174.900 0.224 0.000 1.119 350 G CA -0.184 45.118 45.100 0.337 0.000 0.790 350 G HN 0.484 nan 8.290 nan 0.000 0.605 351 N N 1.359 119.836 118.700 -0.372 0.000 3.027 351 N HA 0.331 5.071 4.740 -0.000 0.000 0.309 351 N C 1.853 177.267 175.510 -0.161 0.000 1.222 351 N CA 0.513 53.133 53.050 -0.717 0.000 1.187 351 N CB -0.128 37.688 38.487 -1.118 0.000 1.458 351 N HN 0.885 nan 8.380 nan 0.000 0.535 352 A N 2.358 125.166 122.820 -0.019 0.000 1.933 352 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 352 A C 2.011 179.553 177.584 -0.069 0.000 1.175 352 A CA 0.887 52.784 52.037 -0.233 0.000 0.628 352 A CB -0.229 18.196 19.000 -0.958 0.000 0.814 352 A HN 0.602 nan 8.150 nan 0.000 0.444 353 L N -1.738 119.516 121.223 0.052 0.000 2.093 353 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 353 L C 2.709 179.590 176.870 0.019 0.000 1.085 353 L CA 1.468 56.349 54.840 0.067 0.000 0.755 353 L CB -0.487 41.485 42.059 -0.145 0.000 0.904 353 L HN 0.412 nan 8.230 nan 0.000 0.435 354 M N -1.154 118.467 119.600 0.036 0.000 2.486 354 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 354 M C 0.892 177.177 176.300 -0.025 0.000 1.125 354 M CA 0.972 56.280 55.300 0.013 0.000 1.144 354 M CB 0.145 32.794 32.600 0.081 0.000 1.353 354 M HN 0.097 nan 8.290 nan 0.000 0.466 355 D N -0.264 120.106 120.400 -0.049 0.000 2.454 355 D HA 0.272 4.912 4.640 -0.000 0.000 0.214 355 D C 0.870 177.126 176.300 -0.073 0.000 1.088 355 D CA 0.699 54.664 54.000 -0.058 0.000 0.855 355 D CB 0.660 41.423 40.800 -0.061 0.000 1.025 355 D HN 0.332 nan 8.370 nan 0.000 0.502 356 G N 1.272 110.019 108.800 -0.088 0.000 2.829 356 G HA2 0.013 3.972 3.960 -0.000 0.000 0.628 356 G HA3 0.013 3.972 3.960 -0.000 0.000 0.628 356 G C 0.143 174.986 174.900 -0.096 0.000 1.412 356 G CA -0.550 44.484 45.100 -0.111 0.000 0.864 356 G HN 0.475 nan 8.290 nan 0.000 0.544 357 A N 0.100 122.860 122.820 -0.100 0.000 2.580 357 A HA 0.506 4.826 4.320 -0.000 0.000 0.244 357 A C 1.843 179.399 177.584 -0.047 0.000 1.045 357 A CA 1.518 53.510 52.037 -0.076 0.000 0.761 357 A CB -0.035 18.915 19.000 -0.085 0.000 0.962 357 A HN 2.409 nan 8.150 nan 0.000 0.512 358 S N 1.646 117.334 115.700 -0.018 0.000 2.489 358 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 358 S C 1.274 175.874 174.600 0.001 0.000 0.995 358 S CA 0.864 59.064 58.200 -0.000 0.000 0.934 358 S CB -0.067 63.151 63.200 0.030 0.000 0.771 358 S HN 0.873 nan 8.310 nan 0.000 0.522 359 Q N 0.822 120.620 119.800 -0.003 0.000 2.320 359 Q HA 0.366 4.706 4.340 -0.000 0.000 0.201 359 Q C 0.183 176.173 176.000 -0.016 0.000 0.910 359 Q CA -0.043 55.759 55.803 -0.002 0.000 0.946 359 Q CB -0.253 28.488 28.738 0.005 0.000 1.062 359 Q HN 0.512 nan 8.270 nan 0.000 0.503 360 L N 0.913 122.119 121.223 -0.028 0.000 2.319 360 L HA 0.595 4.935 4.340 -0.000 0.000 0.267 360 L C -0.123 176.727 176.870 -0.033 0.000 1.011 360 L CA -0.968 53.849 54.840 -0.038 0.000 0.818 360 L CB 1.781 43.804 42.059 -0.060 0.000 1.316 360 L HN 0.017 nan 8.230 nan 0.000 0.432 361 M N 0.364 119.944 119.600 -0.033 0.000 2.602 361 M HA 0.437 4.917 4.480 -0.000 0.000 0.312 361 M C 0.744 177.024 176.300 -0.032 0.000 1.181 361 M CA -0.321 54.962 55.300 -0.028 0.000 0.910 361 M CB 1.313 33.901 32.600 -0.021 0.000 1.723 361 M HN 0.810 nan 8.290 nan 0.000 0.459 362 G N 1.706 110.489 108.800 -0.028 0.000 2.684 362 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.332 362 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.332 362 G C 0.853 175.730 174.900 -0.038 0.000 1.306 362 G CA 1.126 46.209 45.100 -0.029 0.000 1.002 362 G HN 0.899 nan 8.290 nan 0.000 0.545 363 E N 0.083 120.262 120.200 -0.035 0.000 2.136 363 E HA -0.265 4.085 4.350 -0.000 0.000 0.202 363 E C 2.378 178.942 176.600 -0.059 0.000 1.019 363 E CA 1.790 58.165 56.400 -0.041 0.000 0.819 363 E CB -0.197 29.483 29.700 -0.034 0.000 0.739 363 E HN 0.485 nan 8.360 nan 0.000 0.458 364 N N 0.179 118.841 118.700 -0.062 0.000 2.244 364 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 364 N C 1.779 177.234 175.510 -0.092 0.000 1.016 364 N CA 0.959 53.960 53.050 -0.081 0.000 0.866 364 N CB -0.361 38.083 38.487 -0.072 0.000 0.980 364 N HN 0.227 nan 8.380 nan 0.000 0.430 365 R N 0.683 121.138 120.500 -0.076 0.000 2.062 365 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 365 R C 2.027 178.273 176.300 -0.091 0.000 1.125 365 R CA 1.681 57.733 56.100 -0.080 0.000 0.966 365 R CB -0.322 29.942 30.300 -0.059 0.000 0.861 365 R HN 0.333 nan 8.270 nan 0.000 0.433 366 T N -0.142 114.365 114.554 -0.077 0.000 2.833 366 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 366 T C 1.930 176.571 174.700 -0.099 0.000 1.054 366 T CA 1.532 63.585 62.100 -0.078 0.000 1.135 366 T CB -0.408 68.426 68.868 -0.057 0.000 0.869 366 T HN 0.488 nan 8.240 nan 0.000 0.466 367 M N 1.891 121.428 119.600 -0.105 0.000 2.686 367 M HA 0.148 4.628 4.480 -0.000 0.000 0.246 367 M C 1.497 177.699 176.300 -0.164 0.000 1.096 367 M CA 1.297 56.525 55.300 -0.121 0.000 1.076 367 M CB -0.717 31.807 32.600 -0.126 0.000 1.504 367 M HN 0.305 nan 8.290 nan 0.000 0.524 368 T N -2.082 112.361 114.554 -0.185 0.000 3.085 368 T HA 0.431 4.781 4.350 -0.000 0.000 0.264 368 T C 0.413 174.891 174.700 -0.371 0.000 1.019 368 T CA -0.487 61.461 62.100 -0.252 0.000 0.910 368 T CB -0.266 68.481 68.868 -0.201 0.000 1.059 368 T HN 0.385 nan 8.240 nan 0.000 0.542 369 I N 2.472 122.877 120.570 -0.276 0.000 2.496 369 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 369 I C 1.461 177.390 176.117 -0.313 0.000 1.080 369 I CA -0.575 60.581 61.300 -0.241 0.000 1.404 369 I CB 0.807 38.728 38.000 -0.130 0.000 1.403 369 I HN 0.261 nan 8.210 nan 0.000 0.539 370 H N 3.272 122.320 119.070 -0.037 0.000 2.486 370 H HA 0.053 4.609 4.556 -0.000 0.000 0.287 370 H C 0.655 175.898 175.328 -0.142 0.000 1.010 370 H CA 0.070 56.088 56.048 -0.051 0.000 1.324 370 H CB 0.032 29.782 29.762 -0.020 0.000 1.446 370 H HN 0.520 nan 8.280 nan 0.000 0.537 371 N N 0.885 119.554 118.700 -0.052 0.000 2.294 371 N HA -0.049 4.691 4.740 -0.000 0.000 0.263 371 N C 1.254 176.688 175.510 -0.127 0.000 1.281 371 N CA 1.453 54.431 53.050 -0.120 0.000 0.846 371 N CB 0.177 38.611 38.487 -0.088 0.000 1.061 371 N HN 0.600 nan 8.380 nan 0.000 0.478 372 G N 2.486 111.188 108.800 -0.163 0.000 2.199 372 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 372 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 372 G C 0.167 174.902 174.900 -0.276 0.000 0.982 372 G CA 0.325 45.313 45.100 -0.186 0.000 0.632 372 G HN 0.533 nan 8.290 nan 0.000 0.529 373 M N 0.160 119.649 119.600 -0.186 0.000 2.228 373 M HA 0.643 5.123 4.480 -0.000 0.000 0.326 373 M C 0.631 176.931 176.300 -0.000 0.000 1.122 373 M CA -0.797 54.420 55.300 -0.138 0.000 1.161 373 M CB -0.132 32.509 32.600 0.068 0.000 1.437 373 M HN -0.000 nan 8.290 nan 0.000 0.465 374 F N 0.155 120.282 119.950 0.295 0.000 2.380 374 F HA 0.426 4.953 4.527 -0.000 0.000 0.319 374 F C 0.096 176.137 175.800 0.401 0.000 1.113 374 F CA -0.733 57.493 58.000 0.377 0.000 1.056 374 F CB 0.334 39.494 39.000 0.266 0.000 1.289 374 F HN 0.307 nan 8.300 nan 0.000 0.515 375 F N 0.642 120.871 119.950 0.466 0.000 2.396 375 F HA 0.488 5.015 4.527 -0.000 0.000 0.343 375 F C 0.042 176.042 175.800 0.334 0.000 1.104 375 F CA 0.135 58.172 58.000 0.061 0.000 1.161 375 F CB 0.667 39.583 39.000 -0.139 0.000 1.146 375 F HN 0.257 nan 8.300 nan 0.000 0.522 376 S N 2.160 117.810 115.700 -0.084 0.000 2.548 376 S HA 0.687 5.157 4.470 -0.000 0.000 0.286 376 S C -0.704 173.954 174.600 0.097 0.000 1.098 376 S CA -0.748 57.582 58.200 0.218 0.000 0.930 376 S CB 1.915 65.259 63.200 0.239 0.000 1.070 376 S HN 0.749 nan 8.310 nan 0.000 0.480 377 T N -0.633 114.099 114.554 0.296 0.000 2.901 377 T HA 0.445 4.794 4.350 -0.000 0.000 0.293 377 T C 0.677 175.488 174.700 0.185 0.000 1.084 377 T CA -0.844 61.382 62.100 0.209 0.000 1.008 377 T CB 0.501 69.549 68.868 0.301 0.000 1.170 377 T HN 0.648 nan 8.240 nan 0.000 0.509 378 Y N 0.703 121.100 120.300 0.162 0.000 2.465 378 Y HA 0.005 4.555 4.550 -0.000 0.000 0.289 378 Y C 1.277 177.234 175.900 0.094 0.000 1.150 378 Y CA 1.357 59.521 58.100 0.107 0.000 1.293 378 Y CB -0.729 37.790 38.460 0.098 0.000 0.977 378 Y HN 0.663 nan 8.280 nan 0.000 0.556 379 D N -0.274 120.030 120.400 -0.161 0.000 2.395 379 D HA 0.137 4.777 4.640 -0.000 0.000 0.213 379 D C -0.022 176.252 176.300 -0.043 0.000 1.110 379 D CA -0.150 53.795 54.000 -0.092 0.000 0.835 379 D CB 0.019 40.688 40.800 -0.219 0.000 0.965 379 D HN 0.262 nan 8.370 nan 0.000 0.505 380 R N 1.093 121.597 120.500 0.007 0.000 2.797 380 R HA 0.206 4.545 4.340 -0.000 0.000 0.274 380 R C -1.897 174.409 176.300 0.010 0.000 1.652 380 R CA -0.451 55.603 56.100 -0.077 0.000 1.175 380 R CB 0.423 30.582 30.300 -0.235 0.000 1.283 380 R HN -0.194 nan 8.270 nan 0.000 0.513 381 D N 1.846 122.241 120.400 -0.008 0.000 2.336 381 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 381 D C -0.452 175.873 176.300 0.042 0.000 1.213 381 D CA 0.185 54.210 54.000 0.041 0.000 0.870 381 D CB 0.758 41.567 40.800 0.015 0.000 1.076 381 D HN 0.426 nan 8.370 nan 0.000 0.483 382 N N 3.070 121.848 118.700 0.130 0.000 2.377 382 N HA 0.080 4.820 4.740 -0.000 0.000 0.259 382 N C -0.805 174.887 175.510 0.305 0.000 1.332 382 N CA -0.372 52.786 53.050 0.180 0.000 0.877 382 N CB 0.432 39.036 38.487 0.195 0.000 1.299 382 N HN 0.545 nan 8.380 nan 0.000 0.501 383 D N -1.255 119.300 120.400 0.258 0.000 2.414 383 D HA 0.261 4.901 4.640 -0.000 0.000 0.251 383 D C 1.308 177.765 176.300 0.261 0.000 1.252 383 D CA -0.488 53.683 54.000 0.286 0.000 0.999 383 D CB 0.355 41.334 40.800 0.297 0.000 1.093 383 D HN -0.042 nan 8.370 nan 0.000 0.515 384 G N -1.417 107.524 108.800 0.235 0.000 3.591 384 G HA2 0.092 4.052 3.960 -0.000 0.000 0.282 384 G HA3 0.092 4.052 3.960 -0.000 0.000 0.282 384 G C -1.058 173.989 174.900 0.245 0.000 1.238 384 G CA -0.633 44.580 45.100 0.188 0.000 0.993 384 G HN 0.360 nan 8.290 nan 0.000 0.542 385 W N 1.550 122.880 121.300 0.050 0.000 2.296 385 W HA 0.583 5.243 4.660 -0.000 0.000 0.316 385 W C -0.866 175.667 176.519 0.023 0.000 1.022 385 W CA -2.138 55.222 57.345 0.025 0.000 1.324 385 W CB 0.514 29.982 29.460 0.012 0.000 1.227 385 W HN -0.171 nan 8.180 nan 0.000 0.409 386 L N 7.904 129.277 121.223 0.250 0.000 2.268 386 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 386 L C 0.694 177.529 176.870 -0.057 0.000 1.064 386 L CA 0.023 54.901 54.840 0.064 0.000 0.824 386 L CB -0.006 42.103 42.059 0.082 0.000 1.202 386 L HN 0.398 nan 8.230 nan 0.000 0.433 387 T N -2.268 112.161 114.554 -0.207 0.000 2.816 387 T HA 0.341 4.691 4.350 -0.000 0.000 0.299 387 T C 0.557 175.138 174.700 -0.199 0.000 1.230 387 T CA -0.138 61.800 62.100 -0.270 0.000 1.007 387 T CB 1.820 70.337 68.868 -0.584 0.000 1.289 387 T HN 0.361 nan 8.240 nan 0.000 0.508 388 S N -1.245 114.356 115.700 -0.164 0.000 2.506 388 S HA 0.169 4.639 4.470 -0.000 0.000 0.219 388 S C 0.412 174.932 174.600 -0.133 0.000 1.031 388 S CA -0.050 58.079 58.200 -0.119 0.000 0.911 388 S CB -0.251 62.903 63.200 -0.077 0.000 0.812 388 S HN 0.786 nan 8.310 nan 0.000 0.497 389 D N 4.435 124.731 120.400 -0.172 0.000 2.346 389 D HA 0.174 4.814 4.640 -0.000 0.000 0.260 389 D C -1.208 174.978 176.300 -0.190 0.000 1.252 389 D CA -1.770 52.133 54.000 -0.161 0.000 0.895 389 D CB 1.500 42.199 40.800 -0.167 0.000 1.097 389 D HN 0.121 nan 8.370 nan 0.000 0.489 390 P HA -0.155 nan 4.420 nan 0.000 0.218 390 P C 0.961 178.190 177.300 -0.119 0.000 1.146 390 P CA 0.795 63.829 63.100 -0.109 0.000 0.813 390 P CB 0.356 32.019 31.700 -0.062 0.000 0.778 391 R N -0.015 120.413 120.500 -0.121 0.000 2.275 391 R HA 0.086 4.426 4.340 -0.000 0.000 0.199 391 R C 0.907 177.099 176.300 -0.180 0.000 0.989 391 R CA 0.407 56.439 56.100 -0.114 0.000 1.016 391 R CB -0.020 30.244 30.300 -0.059 0.000 0.918 391 R HN 0.281 nan 8.270 nan 0.000 0.473 392 K N 1.984 122.190 120.400 -0.324 0.000 2.363 392 K HA 0.150 4.470 4.320 -0.000 0.000 0.240 392 K C -0.484 175.652 176.600 -0.772 0.000 1.169 392 K CA 0.115 56.002 56.287 -0.667 0.000 1.131 392 K CB 0.621 32.504 32.500 -1.028 0.000 1.771 392 K HN 0.055 nan 8.250 nan 0.000 0.380 393 Q N 0.352 120.028 119.800 -0.206 0.000 2.292 393 Q HA 0.161 4.501 4.340 -0.000 0.000 0.270 393 Q C 0.426 176.507 176.000 0.135 0.000 1.024 393 Q CA -0.642 55.166 55.803 0.007 0.000 0.768 393 Q CB 1.745 30.463 28.738 -0.032 0.000 1.250 393 Q HN 0.459 nan 8.270 nan 0.000 0.447 394 c N 0.638 119.360 118.600 0.204 0.000 2.363 394 c HA -0.223 4.347 4.570 -0.000 0.000 0.274 394 c C 2.722 176.488 174.090 -0.541 0.000 1.183 394 c CA 1.842 58.063 56.329 -0.179 0.000 1.771 394 c CB -0.554 41.764 42.510 -0.319 0.000 2.059 394 c HN 0.982 nan 8.230 nan 0.000 0.455 395 S N -0.194 115.258 115.700 -0.413 0.000 2.382 395 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 395 S C 1.888 176.497 174.600 0.014 0.000 1.027 395 S CA 1.526 59.630 58.200 -0.159 0.000 0.991 395 S CB -0.235 63.053 63.200 0.147 0.000 0.823 395 S HN 0.668 nan 8.310 nan 0.000 0.469 396 K N 0.319 120.724 120.400 0.008 0.000 2.097 396 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 396 K C 2.219 178.723 176.600 -0.160 0.000 1.050 396 K CA 1.467 57.735 56.287 -0.032 0.000 0.938 396 K CB -0.075 32.377 32.500 -0.080 0.000 0.718 396 K HN 0.527 nan 8.250 nan 0.000 0.442 397 E N 0.524 120.630 120.200 -0.155 0.000 2.060 397 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 397 E C 1.029 177.700 176.600 0.118 0.000 0.974 397 E CA 0.754 57.093 56.400 -0.101 0.000 0.808 397 E CB 0.130 29.835 29.700 0.008 0.000 0.768 397 E HN 0.217 nan 8.360 nan 0.000 0.453 398 D N -0.326 120.099 120.400 0.041 0.000 2.349 398 D HA 0.047 4.687 4.640 -0.000 0.000 0.224 398 D C 0.973 177.383 176.300 0.183 0.000 1.029 398 D CA 0.682 54.761 54.000 0.132 0.000 0.879 398 D CB 0.528 41.408 40.800 0.133 0.000 0.906 398 D HN 0.308 nan 8.370 nan 0.000 0.528 399 G N 0.123 109.027 108.800 0.173 0.000 2.168 399 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.257 399 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.257 399 G C 0.651 175.709 174.900 0.263 0.000 0.997 399 G CA 0.387 45.609 45.100 0.203 0.000 0.708 399 G HN 0.707 nan 8.290 nan 0.000 0.520 400 G N -1.916 107.081 108.800 0.329 0.000 2.721 400 G HA2 0.771 4.730 3.960 -0.000 0.000 0.296 400 G HA3 0.771 4.730 3.960 -0.000 0.000 0.296 400 G C -0.065 174.969 174.900 0.223 0.000 1.383 400 G CA 0.012 45.321 45.100 0.348 0.000 0.788 400 G HN 1.333 nan 8.290 nan 0.000 0.500 401 G N -0.750 107.932 108.800 -0.196 0.000 2.322 401 G HA2 0.546 4.506 3.960 -0.000 0.000 0.309 401 G HA3 0.546 4.506 3.960 -0.000 0.000 0.309 401 G C -0.838 173.426 174.900 -1.061 0.000 1.121 401 G CA -0.382 44.144 45.100 -0.955 0.000 0.886 401 G HN 0.610 nan 8.290 nan 0.000 0.447 402 W N 3.120 123.386 121.300 -1.722 0.000 2.937 402 W HA 0.311 4.971 4.660 -0.000 0.000 0.360 402 W C -1.228 174.424 176.519 -1.445 0.000 1.215 402 W CA -1.290 55.037 57.345 -1.697 0.000 1.183 402 W CB 1.247 29.783 29.460 -1.541 0.000 1.458 402 W HN 0.429 nan 8.180 nan 0.000 0.574 403 W N 4.241 124.574 121.300 -1.613 0.000 1.395 403 W HA 0.129 4.789 4.660 -0.000 0.000 0.451 403 W C -0.652 175.685 176.519 -0.304 0.000 0.619 403 W CA -0.267 56.597 57.345 -0.802 0.000 2.212 403 W CB -1.053 27.962 29.460 -0.741 0.000 1.537 403 W HN 0.070 nan 8.180 nan 0.000 0.275 404 Y N 1.491 121.877 120.300 0.145 0.000 2.480 404 Y HA -0.104 4.446 4.550 -0.000 0.000 0.338 404 Y C 1.373 177.397 175.900 0.205 0.000 1.220 404 Y CA 1.075 59.369 58.100 0.323 0.000 1.430 404 Y CB 0.405 39.013 38.460 0.247 0.000 1.311 404 Y HN 0.161 nan 8.280 nan 0.000 0.575 405 N N 1.370 120.263 118.700 0.322 0.000 2.690 405 N HA 0.193 4.933 4.740 -0.000 0.000 0.187 405 N C -0.401 175.161 175.510 0.088 0.000 1.295 405 N CA 0.134 53.257 53.050 0.122 0.000 1.100 405 N CB 0.499 38.956 38.487 -0.050 0.000 1.336 405 N HN 0.647 nan 8.380 nan 0.000 0.458 406 R N 0.217 120.687 120.500 -0.051 0.000 2.593 406 R HA 0.383 4.723 4.340 -0.000 0.000 0.258 406 R C -0.631 175.473 176.300 -0.327 0.000 1.410 406 R CA -0.202 55.763 56.100 -0.225 0.000 1.537 406 R CB -0.488 29.681 30.300 -0.218 0.000 1.362 406 R HN 0.399 nan 8.270 nan 0.000 0.734 407 c N -0.327 118.113 118.600 -0.266 0.000 2.426 407 c HA 0.362 4.932 4.570 -0.000 0.000 0.436 407 c C 0.286 174.512 174.090 0.228 0.000 1.380 407 c CA 0.074 56.375 56.329 -0.047 0.000 2.446 407 c CB 0.394 42.843 42.510 -0.101 0.000 2.794 407 c HN 0.746 nan 8.230 nan 0.000 0.559 408 H N -2.076 117.062 119.070 0.113 0.000 3.014 408 H HA 0.555 5.111 4.556 -0.000 0.000 0.337 408 H C -0.308 175.061 175.328 0.069 0.000 1.320 408 H CA 0.199 56.384 56.048 0.229 0.000 1.128 408 H CB 1.363 31.425 29.762 0.500 0.000 1.862 408 H HN -0.015 nan 8.280 nan 0.000 0.536 409 A N 0.989 124.042 122.820 0.387 0.000 2.138 409 A HA 0.646 4.966 4.320 -0.000 0.000 0.203 409 A C 0.560 178.202 177.584 0.096 0.000 1.286 409 A CA 0.612 52.718 52.037 0.114 0.000 0.929 409 A CB 0.259 19.228 19.000 -0.051 0.000 0.975 409 A HN 0.953 nan 8.150 nan 0.000 0.480 410 A N -0.030 122.898 122.820 0.179 0.000 2.393 410 A HA 0.667 4.987 4.320 -0.000 0.000 0.306 410 A C -0.904 176.308 177.584 -0.620 0.000 1.050 410 A CA -0.505 51.327 52.037 -0.342 0.000 0.724 410 A CB 0.816 19.371 19.000 -0.743 0.000 1.248 410 A HN 0.115 nan 8.150 nan 0.000 0.424 411 N N 2.207 120.452 118.700 -0.759 0.000 2.687 411 N HA 0.353 5.093 4.740 -0.000 0.000 0.275 411 N C -2.485 172.574 175.510 -0.752 0.000 1.789 411 N CA -1.599 50.825 53.050 -1.044 0.000 0.806 411 N CB 1.198 39.060 38.487 -1.043 0.000 1.256 411 N HN 0.186 nan 8.380 nan 0.000 0.500 412 P HA -0.068 nan 4.420 nan 0.000 0.217 412 P C 0.200 177.270 177.300 -0.383 0.000 1.148 412 P CA 1.152 63.969 63.100 -0.471 0.000 0.828 412 P CB 0.256 31.708 31.700 -0.413 0.000 0.783 413 N N -0.854 117.585 118.700 -0.434 0.000 2.322 413 N HA 0.100 4.840 4.740 -0.000 0.000 0.216 413 N C 1.072 176.533 175.510 -0.081 0.000 1.144 413 N CA 0.197 53.144 53.050 -0.172 0.000 0.830 413 N CB -0.214 38.368 38.487 0.159 0.000 1.034 413 N HN 0.092 nan 8.380 nan 0.000 0.484 414 G N 0.205 108.907 108.800 -0.164 0.000 2.529 414 G HA2 0.108 4.067 3.960 -0.000 0.000 0.277 414 G HA3 0.108 4.067 3.960 -0.000 0.000 0.277 414 G C 0.279 175.184 174.900 0.008 0.000 1.383 414 G CA -0.475 44.597 45.100 -0.047 0.000 1.050 414 G HN 0.120 nan 8.290 nan 0.000 0.526 415 R N -0.925 119.591 120.500 0.028 0.000 2.390 415 R HA 0.091 4.431 4.340 -0.000 0.000 0.291 415 R C -1.145 175.127 176.300 -0.048 0.000 1.070 415 R CA -0.473 55.610 56.100 -0.028 0.000 1.014 415 R CB 1.122 31.328 30.300 -0.157 0.000 1.007 415 R HN 0.504 nan 8.270 nan 0.000 0.466 416 Y N 3.534 123.758 120.300 -0.126 0.000 2.616 416 Y HA 0.066 4.616 4.550 -0.000 0.000 0.350 416 Y C -0.703 175.162 175.900 -0.059 0.000 1.119 416 Y CA -0.211 57.869 58.100 -0.033 0.000 1.467 416 Y CB -0.260 38.230 38.460 0.051 0.000 1.287 416 Y HN 0.380 nan 8.280 nan 0.000 0.504 417 Y N 4.116 124.239 120.300 -0.294 0.000 2.335 417 Y HA 0.011 4.561 4.550 -0.000 0.000 0.331 417 Y C 0.354 176.022 175.900 -0.385 0.000 1.094 417 Y CA -0.452 57.483 58.100 -0.275 0.000 1.253 417 Y CB 0.411 38.629 38.460 -0.403 0.000 1.203 417 Y HN 0.558 nan 8.280 nan 0.000 0.508 418 W N 3.645 124.792 121.300 -0.255 0.000 2.238 418 W HA 0.357 5.017 4.660 -0.000 0.000 0.321 418 W C 0.777 176.766 176.519 -0.884 0.000 1.293 418 W CA 0.841 57.891 57.345 -0.491 0.000 1.204 418 W CB 1.116 30.467 29.460 -0.182 0.000 1.167 418 W HN 0.826 nan 8.180 nan 0.000 0.553 419 G N 2.581 110.067 108.800 -2.191 0.000 2.217 419 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 419 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 419 G C 0.957 174.866 174.900 -1.652 0.000 0.990 419 G CA 0.776 44.923 45.100 -1.589 0.000 0.627 419 G HN 1.807 nan 8.290 nan 0.000 0.522 420 G N -0.712 107.064 108.800 -1.707 0.000 3.757 420 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.215 420 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.215 420 G C 0.381 174.771 174.900 -0.849 0.000 1.411 420 G CA 0.885 45.199 45.100 -1.310 0.000 0.896 420 G HN 1.374 nan 8.290 nan 0.000 0.581 421 Q N 1.409 120.902 119.800 -0.511 0.000 2.297 421 Q HA 0.530 4.870 4.340 -0.000 0.000 0.267 421 Q C -0.226 175.751 176.000 -0.038 0.000 1.006 421 Q CA 0.411 56.130 55.803 -0.139 0.000 0.896 421 Q CB 1.055 29.759 28.738 -0.056 0.000 1.186 421 Q HN 0.934 nan 8.270 nan 0.000 0.392 422 Y N -1.722 118.453 120.300 -0.209 0.000 2.625 422 Y HA 0.718 5.268 4.550 -0.000 0.000 0.338 422 Y C -0.646 175.193 175.900 -0.102 0.000 1.123 422 Y CA -1.311 56.625 58.100 -0.273 0.000 1.046 422 Y CB 0.986 38.964 38.460 -0.804 0.000 1.299 422 Y HN 0.506 nan 8.280 nan 0.000 0.464 423 T N -1.842 112.570 114.554 -0.238 0.000 2.907 423 T HA 0.263 4.613 4.350 -0.000 0.000 0.290 423 T C 0.552 175.002 174.700 -0.416 0.000 1.066 423 T CA -0.460 61.347 62.100 -0.489 0.000 1.012 423 T CB 1.155 69.699 68.868 -0.540 0.000 1.184 423 T HN 1.177 nan 8.240 nan 0.000 0.522 424 W N 1.662 122.559 121.300 -0.672 0.000 2.350 424 W HA -0.092 4.568 4.660 -0.000 0.000 0.289 424 W C 0.552 177.035 176.519 -0.059 0.000 1.215 424 W CA 1.682 58.840 57.345 -0.312 0.000 1.236 424 W CB -1.065 28.134 29.460 -0.436 0.000 1.130 424 W HN 0.773 nan 8.180 nan 0.000 0.541 425 D N 0.380 119.995 120.400 -1.307 0.000 2.363 425 D HA -0.088 4.552 4.640 -0.000 0.000 0.226 425 D C 1.880 177.944 176.300 -0.393 0.000 1.020 425 D CA 0.600 53.971 54.000 -1.047 0.000 0.892 425 D CB -0.662 39.260 40.800 -1.462 0.000 0.900 425 D HN 0.284 nan 8.370 nan 0.000 0.531 426 M N 0.295 119.768 119.600 -0.212 0.000 2.545 426 M HA 0.198 4.678 4.480 -0.000 0.000 0.264 426 M C 1.053 177.477 176.300 0.207 0.000 1.155 426 M CA 0.024 55.338 55.300 0.023 0.000 1.162 426 M CB 0.455 33.118 32.600 0.105 0.000 1.330 426 M HN -0.061 nan 8.290 nan 0.000 0.479 427 A N 1.176 124.171 122.820 0.291 0.000 2.440 427 A HA 0.056 4.376 4.320 -0.000 0.000 0.251 427 A C 1.187 178.901 177.584 0.217 0.000 1.089 427 A CA -0.059 52.218 52.037 0.400 0.000 0.779 427 A CB 0.276 19.602 19.000 0.545 0.000 1.022 427 A HN 0.405 nan 8.150 nan 0.000 0.492 428 K N 0.642 121.118 120.400 0.127 0.000 2.074 428 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 428 K C 0.457 176.924 176.600 -0.222 0.000 1.048 428 K CA 1.963 58.189 56.287 -0.102 0.000 0.926 428 K CB -0.153 32.212 32.500 -0.225 0.000 0.713 428 K HN 0.885 nan 8.250 nan 0.000 0.444 429 H N -1.885 117.297 119.070 0.185 0.000 2.674 429 H HA 0.174 4.730 4.556 -0.000 0.000 0.274 429 H C 0.713 176.184 175.328 0.238 0.000 1.121 429 H CA 0.526 56.682 56.048 0.180 0.000 1.132 429 H CB 1.206 31.062 29.762 0.157 0.000 1.606 429 H HN 0.514 nan 8.280 nan 0.000 0.558 430 G N 2.322 111.346 108.800 0.375 0.000 2.168 430 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 430 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 430 G C 0.655 175.859 174.900 0.507 0.000 0.997 430 G CA 0.902 46.277 45.100 0.458 0.000 0.708 430 G HN 0.578 nan 8.290 nan 0.000 0.520 431 T N -2.285 112.558 114.554 0.482 0.000 2.949 431 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 431 T C 0.197 175.124 174.700 0.379 0.000 1.034 431 T CA 0.057 62.406 62.100 0.414 0.000 1.018 431 T CB 1.868 70.892 68.868 0.260 0.000 1.135 431 T HN 0.317 nan 8.240 nan 0.000 0.532 432 D N 1.217 121.612 120.400 -0.008 0.000 2.801 432 D HA 0.104 4.744 4.640 -0.000 0.000 0.232 432 D C -0.001 176.402 176.300 0.172 0.000 1.128 432 D CA -0.450 53.344 54.000 -0.342 0.000 1.003 432 D CB -0.655 39.564 40.800 -0.970 0.000 1.110 432 D HN 0.655 nan 8.370 nan 0.000 0.477 433 D N 0.164 120.757 120.400 0.323 0.000 2.289 433 D HA 0.411 5.051 4.640 -0.000 0.000 0.266 433 D C 1.107 177.527 176.300 0.201 0.000 1.243 433 D CA 0.068 54.232 54.000 0.273 0.000 1.019 433 D CB -0.212 40.765 40.800 0.295 0.000 1.126 433 D HN 0.450 nan 8.370 nan 0.000 0.541 434 G N -2.730 106.148 108.800 0.129 0.000 2.699 434 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.686 434 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.686 434 G C -0.488 174.389 174.900 -0.039 0.000 1.301 434 G CA -0.404 44.718 45.100 0.037 0.000 0.816 434 G HN 0.886 nan 8.290 nan 0.000 0.595 435 V N 0.920 120.815 119.914 -0.032 0.000 2.266 435 V HA 0.356 4.476 4.120 -0.000 0.000 0.240 435 V C 0.968 177.090 176.094 0.046 0.000 1.225 435 V CA -0.130 62.152 62.300 -0.031 0.000 1.237 435 V CB 0.015 31.845 31.823 0.011 0.000 1.343 435 V HN 0.747 nan 8.190 nan 0.000 0.496 436 V N 3.383 123.303 119.914 0.009 0.000 2.667 436 V HA 0.497 4.617 4.120 -0.000 0.000 0.308 436 V C -0.394 175.814 176.094 0.190 0.000 1.048 436 V CA -0.716 61.657 62.300 0.121 0.000 0.928 436 V CB 2.625 34.507 31.823 0.098 0.000 1.004 436 V HN 0.885 nan 8.190 nan 0.000 0.444 437 W N 5.468 126.837 121.300 0.114 0.000 2.330 437 W HA 0.324 4.983 4.660 -0.000 0.000 0.286 437 W C 0.446 177.069 176.519 0.174 0.000 1.019 437 W CA -0.659 56.773 57.345 0.145 0.000 1.485 437 W CB 1.560 31.134 29.460 0.190 0.000 1.457 437 W HN 0.653 nan 8.180 nan 0.000 0.359 438 M N 1.593 121.232 119.600 0.065 0.000 2.108 438 M HA -0.322 4.158 4.480 -0.000 0.000 0.257 438 M C 1.587 177.963 176.300 0.128 0.000 1.071 438 M CA 2.038 57.376 55.300 0.063 0.000 1.093 438 M CB -0.392 32.195 32.600 -0.021 0.000 1.345 438 M HN 0.280 nan 8.290 nan 0.000 0.403 439 N N -1.340 117.429 118.700 0.116 0.000 2.588 439 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 439 N C 1.149 176.920 175.510 0.436 0.000 1.094 439 N CA 1.055 54.245 53.050 0.233 0.000 0.921 439 N CB 0.023 38.634 38.487 0.206 0.000 0.959 439 N HN 0.524 nan 8.380 nan 0.000 0.448 440 W N 0.685 122.155 121.300 0.283 0.000 3.772 440 W HA 0.246 4.906 4.660 -0.000 0.000 0.224 440 W C 0.918 177.483 176.519 0.076 0.000 1.009 440 W CA 0.533 57.986 57.345 0.179 0.000 1.889 440 W CB 0.297 29.865 29.460 0.180 0.000 0.909 440 W HN -0.347 nan 8.180 nan 0.000 0.794 441 K N 0.817 121.221 120.400 0.008 0.000 2.438 441 K HA 0.417 4.737 4.320 -0.000 0.000 0.205 441 K C 0.554 177.131 176.600 -0.039 0.000 1.033 441 K CA 0.651 56.779 56.287 -0.265 0.000 1.089 441 K CB 0.614 32.832 32.500 -0.471 0.000 0.857 441 K HN 0.237 nan 8.250 nan 0.000 0.522 442 G N 0.986 109.810 108.800 0.041 0.000 2.741 442 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.222 442 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.222 442 G C 0.573 175.463 174.900 -0.016 0.000 1.364 442 G CA -0.028 45.088 45.100 0.026 0.000 0.866 442 G HN 0.065 nan 8.290 nan 0.000 0.555 443 S N -0.790 114.802 115.700 -0.181 0.000 2.470 443 S HA 0.083 4.552 4.470 -0.000 0.000 0.225 443 S C 0.922 175.004 174.600 -0.863 0.000 1.006 443 S CA 1.670 59.555 58.200 -0.526 0.000 0.934 443 S CB -0.057 62.650 63.200 -0.821 0.000 0.778 443 S HN 0.490 nan 8.310 nan 0.000 0.517 444 W N 0.967 122.214 121.300 -0.088 0.000 2.817 444 W HA 0.493 5.153 4.660 -0.000 0.000 0.433 444 W C -0.379 176.092 176.519 -0.080 0.000 0.838 444 W CA -0.721 56.359 57.345 -0.441 0.000 2.356 444 W CB -0.042 29.133 29.460 -0.475 0.000 1.216 444 W HN 0.098 nan 8.180 nan 0.000 0.793 445 Y N 0.786 121.214 120.300 0.214 0.000 2.332 445 Y HA 0.486 5.035 4.550 -0.000 0.000 0.325 445 Y C -0.464 175.584 175.900 0.245 0.000 1.054 445 Y CA -1.243 56.991 58.100 0.223 0.000 1.119 445 Y CB 1.587 40.084 38.460 0.062 0.000 1.168 445 Y HN -0.241 nan 8.280 nan 0.000 0.439 446 S N 7.429 123.078 115.700 -0.086 0.000 2.422 446 S HA 0.486 4.956 4.470 -0.000 0.000 0.308 446 S C -0.192 174.453 174.600 0.075 0.000 1.097 446 S CA -0.852 57.326 58.200 -0.036 0.000 1.099 446 S CB -0.001 63.087 63.200 -0.188 0.000 0.976 446 S HN 0.631 nan 8.310 nan 0.000 0.471 447 M N 3.678 123.399 119.600 0.201 0.000 2.247 447 M HA 0.091 4.571 4.480 -0.000 0.000 0.318 447 M C 1.530 177.778 176.300 -0.088 0.000 1.054 447 M CA 0.499 55.909 55.300 0.183 0.000 1.117 447 M CB -0.292 32.406 32.600 0.162 0.000 1.515 447 M HN 0.784 nan 8.290 nan 0.000 0.442 448 R N 1.038 121.216 120.500 -0.538 0.000 2.112 448 R HA 0.090 4.430 4.340 -0.000 0.000 0.216 448 R C -0.013 176.088 176.300 -0.331 0.000 1.080 448 R CA 1.036 56.490 56.100 -1.077 0.000 0.996 448 R CB 0.619 29.822 30.300 -1.828 0.000 0.902 448 R HN 0.579 nan 8.270 nan 0.000 0.449 449 K N 0.256 120.524 120.400 -0.219 0.000 2.426 449 K HA 0.379 4.699 4.320 -0.000 0.000 0.251 449 K C -1.556 174.999 176.600 -0.075 0.000 0.941 449 K CA -0.950 55.265 56.287 -0.119 0.000 0.808 449 K CB 2.276 34.685 32.500 -0.151 0.000 1.265 449 K HN -0.081 nan 8.250 nan 0.000 0.432 450 M N 1.173 120.729 119.600 -0.074 0.000 2.373 450 M HA 0.312 4.792 4.480 -0.000 0.000 0.290 450 M C -2.001 174.246 176.300 -0.090 0.000 1.143 450 M CA -0.046 55.207 55.300 -0.079 0.000 0.949 450 M CB 2.177 34.750 32.600 -0.045 0.000 1.756 450 M HN 0.654 nan 8.290 nan 0.000 0.494 451 S N 3.877 119.518 115.700 -0.098 0.000 2.588 451 S HA 0.897 5.367 4.470 -0.000 0.000 0.269 451 S C -1.347 173.211 174.600 -0.070 0.000 1.157 451 S CA -1.054 57.094 58.200 -0.086 0.000 0.824 451 S CB 1.641 64.772 63.200 -0.114 0.000 1.126 451 S HN 0.828 nan 8.310 nan 0.000 0.464 452 M N 1.582 121.158 119.600 -0.039 0.000 2.204 452 M HA 0.518 4.998 4.480 -0.000 0.000 0.293 452 M C -1.200 175.091 176.300 -0.015 0.000 0.994 452 M CA -0.376 54.914 55.300 -0.018 0.000 0.925 452 M CB 2.469 35.121 32.600 0.087 0.000 1.577 452 M HN 0.664 nan 8.290 nan 0.000 0.439 453 K N 4.301 124.696 120.400 -0.008 0.000 2.375 453 K HA 0.841 5.161 4.320 -0.000 0.000 0.249 453 K C -1.077 175.728 176.600 0.342 0.000 0.942 453 K CA -0.864 55.515 56.287 0.153 0.000 0.806 453 K CB 3.022 35.581 32.500 0.099 0.000 1.227 453 K HN 0.760 nan 8.250 nan 0.000 0.430 454 I N -1.832 119.003 120.570 0.441 0.000 3.002 454 I HA 0.698 4.868 4.170 -0.000 0.000 0.310 454 I C -1.078 175.196 176.117 0.261 0.000 1.087 454 I CA -1.039 60.505 61.300 0.407 0.000 1.017 454 I CB 2.507 40.684 38.000 0.295 0.000 1.226 454 I HN 0.637 nan 8.210 nan 0.000 0.443 455 R N 3.310 123.831 120.500 0.036 0.000 2.634 455 R HA 0.496 4.836 4.340 -0.000 0.000 0.263 455 R C -3.077 173.100 176.300 -0.206 0.000 1.060 455 R CA -1.401 54.554 56.100 -0.242 0.000 0.898 455 R CB 2.684 32.497 30.300 -0.813 0.000 1.253 455 R HN 0.409 nan 8.270 nan 0.000 0.461 456 P HA -0.006 nan 4.420 nan 0.000 0.265 456 P C -1.193 175.682 177.300 -0.707 0.000 1.193 456 P CA 0.153 62.974 63.100 -0.465 0.000 0.765 456 P CB 0.188 31.554 31.700 -0.556 0.000 0.823 457 F N 4.796 124.368 119.950 -0.630 0.000 2.391 457 F HA 0.414 4.941 4.527 -0.000 0.000 0.359 457 F C -0.718 174.768 175.800 -0.523 0.000 1.122 457 F CA -0.877 56.843 58.000 -0.466 0.000 1.120 457 F CB -0.115 38.785 39.000 -0.166 0.000 1.142 457 F HN 0.129 nan 8.300 nan 0.000 0.483 458 F N 6.871 126.465 119.950 -0.592 0.000 2.300 458 F HA 0.432 4.959 4.527 -0.000 0.000 0.364 458 F C -1.490 173.851 175.800 -0.765 0.000 1.090 458 F CA -2.319 55.383 58.000 -0.498 0.000 1.200 458 F CB -0.864 37.962 39.000 -0.291 0.000 1.493 458 F HN 0.411 nan 8.300 nan 0.000 0.518 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.800 63.100 -0.501 0.000 0.800 459 P CB 0.000 31.636 31.700 -0.107 0.000 0.726