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 2ffd_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 0.301 120.798 120.500 -0.003 0.000 2.073 166 R HA 0.022 4.362 4.340 -0.000 0.000 0.229 166 R C 1.509 177.807 176.300 -0.005 0.000 1.120 166 R CA 1.867 57.965 56.100 -0.004 0.000 0.967 166 R CB 0.027 30.324 30.300 -0.004 0.000 0.862 166 R HN 0.358 nan 8.270 nan 0.000 0.436 167 V N 1.446 121.357 119.914 -0.005 0.000 2.970 167 V HA -0.166 3.954 4.120 -0.000 0.000 0.260 167 V C 2.147 178.238 176.094 -0.006 0.000 1.100 167 V CA 0.785 63.082 62.300 -0.006 0.000 1.122 167 V CB -0.334 31.485 31.823 -0.006 0.000 0.721 167 V HN 0.232 nan 8.190 nan 0.000 0.483 168 L N 0.281 121.501 121.223 -0.005 0.000 2.044 168 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 168 L C 2.621 179.487 176.870 -0.006 0.000 1.075 168 L CA 1.868 56.705 54.840 -0.005 0.000 0.747 168 L CB -0.452 41.604 42.059 -0.004 0.000 0.903 168 L HN 0.164 nan 8.230 nan 0.000 0.435 169 R N -1.390 119.107 120.500 -0.005 0.000 2.115 169 R HA -0.144 4.196 4.340 -0.000 0.000 0.230 169 R C 2.477 178.773 176.300 -0.006 0.000 1.111 169 R CA 1.268 57.365 56.100 -0.006 0.000 0.976 169 R CB -0.244 30.053 30.300 -0.005 0.000 0.870 169 R HN 0.476 nan 8.270 nan 0.000 0.445 170 S N 0.954 116.650 115.700 -0.007 0.000 2.354 170 S HA -0.178 4.292 4.470 -0.000 0.000 0.219 170 S C 2.005 176.599 174.600 -0.009 0.000 1.035 170 S CA 1.757 59.952 58.200 -0.008 0.000 1.037 170 S CB -0.337 62.859 63.200 -0.007 0.000 0.956 170 S HN 0.486 nan 8.310 nan 0.000 0.428 171 I N -0.280 120.285 120.570 -0.009 0.000 2.500 171 I HA 0.124 4.294 4.170 -0.000 0.000 0.252 171 I C 2.382 178.492 176.117 -0.011 0.000 1.142 171 I CA 1.123 62.416 61.300 -0.011 0.000 1.451 171 I CB -0.401 37.592 38.000 -0.012 0.000 1.093 171 I HN 0.360 nan 8.210 nan 0.000 0.430 172 L N 0.976 122.194 121.223 -0.010 0.000 2.056 172 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 172 L C 2.521 179.386 176.870 -0.010 0.000 1.078 172 L CA 1.639 56.474 54.840 -0.009 0.000 0.749 172 L CB -0.299 41.756 42.059 -0.007 0.000 0.901 172 L HN 0.252 nan 8.230 nan 0.000 0.433 173 E N -0.443 119.752 120.200 -0.009 0.000 2.274 173 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 173 E C 1.762 178.356 176.600 -0.010 0.000 0.996 173 E CA 0.646 57.041 56.400 -0.009 0.000 0.840 173 E CB -0.121 29.574 29.700 -0.008 0.000 0.772 173 E HN 0.512 nan 8.360 nan 0.000 0.491 174 N N 1.239 119.933 118.700 -0.011 0.000 2.084 174 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 174 N C 1.829 177.331 175.510 -0.014 0.000 1.030 174 N CA 1.028 54.071 53.050 -0.013 0.000 0.849 174 N CB -0.068 38.411 38.487 -0.013 0.000 1.012 174 N HN 0.198 nan 8.380 nan 0.000 0.423 175 L N 0.672 121.887 121.223 -0.014 0.000 2.131 175 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 175 L C 2.791 179.652 176.870 -0.015 0.000 1.092 175 L CA 0.658 55.489 54.840 -0.015 0.000 0.759 175 L CB -0.450 41.600 42.059 -0.015 0.000 0.903 175 L HN 0.213 nan 8.230 nan 0.000 0.435 176 R N 0.088 120.580 120.500 -0.013 0.000 2.115 176 R HA -0.110 4.229 4.340 -0.000 0.000 0.230 176 R C 2.188 178.480 176.300 -0.013 0.000 1.111 176 R CA 1.551 57.644 56.100 -0.012 0.000 0.976 176 R CB -0.079 30.215 30.300 -0.011 0.000 0.870 176 R HN 0.268 nan 8.270 nan 0.000 0.445 177 S N 0.908 116.600 115.700 -0.013 0.000 2.345 177 S HA -0.036 4.434 4.470 -0.000 0.000 0.220 177 S C 1.756 176.346 174.600 -0.016 0.000 1.031 177 S CA 0.838 59.030 58.200 -0.014 0.000 0.996 177 S CB -0.045 63.147 63.200 -0.013 0.000 0.882 177 S HN 0.253 nan 8.310 nan 0.000 0.445 178 K N 1.356 121.745 120.400 -0.017 0.000 2.074 178 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 178 K C 1.946 178.534 176.600 -0.020 0.000 1.048 178 K CA 1.080 57.355 56.287 -0.019 0.000 0.926 178 K CB -0.803 31.685 32.500 -0.020 0.000 0.713 178 K HN 0.416 nan 8.250 nan 0.000 0.444 179 I N 0.883 121.442 120.570 -0.019 0.000 2.163 179 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 179 I C 2.722 178.827 176.117 -0.021 0.000 1.085 179 I CA 1.354 62.643 61.300 -0.019 0.000 1.347 179 I CB -0.295 37.695 38.000 -0.017 0.000 1.044 179 I HN 0.161 nan 8.210 nan 0.000 0.408 180 Q N 1.364 121.152 119.800 -0.019 0.000 2.124 180 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 180 Q C 2.015 178.002 176.000 -0.022 0.000 0.977 180 Q CA 1.770 57.561 55.803 -0.020 0.000 0.850 180 Q CB -0.122 28.606 28.738 -0.017 0.000 0.901 180 Q HN 0.150 nan 8.270 nan 0.000 0.429 181 K N -0.349 120.038 120.400 -0.021 0.000 2.026 181 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 181 K C 1.836 178.421 176.600 -0.026 0.000 1.048 181 K CA 1.402 57.675 56.287 -0.022 0.000 0.929 181 K CB -0.303 32.184 32.500 -0.021 0.000 0.713 181 K HN 0.294 nan 8.250 nan 0.000 0.439 182 L N -0.178 121.029 121.223 -0.026 0.000 2.109 182 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 182 L C 2.403 179.253 176.870 -0.032 0.000 1.086 182 L CA 1.360 56.183 54.840 -0.029 0.000 0.760 182 L CB -0.391 41.651 42.059 -0.027 0.000 0.910 182 L HN 0.314 nan 8.230 nan 0.000 0.437 183 E N -0.325 119.856 120.200 -0.031 0.000 2.204 183 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 183 E C 2.301 178.876 176.600 -0.042 0.000 0.989 183 E CA 1.012 57.392 56.400 -0.035 0.000 0.824 183 E CB 0.165 29.847 29.700 -0.029 0.000 0.756 183 E HN 0.221 nan 8.360 nan 0.000 0.477 184 S N 0.011 115.688 115.700 -0.038 0.000 2.371 184 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 184 S C 1.321 175.888 174.600 -0.055 0.000 1.029 184 S CA 1.233 59.408 58.200 -0.043 0.000 0.978 184 S CB -0.213 62.968 63.200 -0.032 0.000 0.833 184 S HN 0.334 nan 8.310 nan 0.000 0.466 185 D N 0.872 121.244 120.400 -0.046 0.000 2.084 185 D HA -0.071 4.569 4.640 -0.000 0.000 0.194 185 D C 1.987 178.244 176.300 -0.071 0.000 0.990 185 D CA 1.086 55.057 54.000 -0.048 0.000 0.826 185 D CB -0.585 40.195 40.800 -0.033 0.000 0.971 185 D HN 0.232 nan 8.370 nan 0.000 0.453 186 V N 0.400 120.276 119.914 -0.063 0.000 2.720 186 V HA -0.157 3.963 4.120 -0.000 0.000 0.256 186 V C 2.470 178.507 176.094 -0.096 0.000 1.082 186 V CA 1.371 63.630 62.300 -0.068 0.000 1.101 186 V CB -0.270 31.524 31.823 -0.049 0.000 0.693 186 V HN 0.129 nan 8.190 nan 0.000 0.479 187 S N -0.592 115.046 115.700 -0.103 0.000 2.414 187 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 187 S C 2.159 176.638 174.600 -0.202 0.000 1.022 187 S CA 1.148 59.276 58.200 -0.119 0.000 0.958 187 S CB -0.118 63.028 63.200 -0.090 0.000 0.797 187 S HN 0.628 nan 8.310 nan 0.000 0.493 188 A N 0.695 123.359 122.820 -0.260 0.000 1.873 188 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 188 A C 2.045 179.140 177.584 -0.815 0.000 1.186 188 A CA 1.705 53.428 52.037 -0.524 0.000 0.616 188 A CB -0.830 17.937 19.000 -0.388 0.000 0.823 188 A HN 0.480 nan 8.150 nan 0.000 0.442 189 Q N -0.578 118.974 119.800 -0.414 0.000 2.124 189 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 189 Q C 2.010 177.912 176.000 -0.164 0.000 0.977 189 Q CA 1.722 57.390 55.803 -0.224 0.000 0.850 189 Q CB -0.386 28.320 28.738 -0.053 0.000 0.901 189 Q HN 0.627 nan 8.270 nan 0.000 0.429 190 M N -0.120 119.382 119.600 -0.162 0.000 2.149 190 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 190 M C 1.807 178.048 176.300 -0.097 0.000 1.064 190 M CA 1.555 56.796 55.300 -0.099 0.000 1.102 190 M CB -0.521 32.027 32.600 -0.086 0.000 1.369 190 M HN 0.324 nan 8.290 nan 0.000 0.408 191 E N -0.152 119.936 120.200 -0.188 0.000 2.017 191 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 191 E C 1.916 178.530 176.600 0.024 0.000 0.997 191 E CA 1.360 57.687 56.400 -0.121 0.000 0.804 191 E CB -0.324 29.258 29.700 -0.197 0.000 0.757 191 E HN 0.477 nan 8.360 nan 0.000 0.448 192 Y N 0.343 120.639 120.300 -0.007 0.000 2.228 192 Y HA -0.219 4.331 4.550 -0.000 0.000 0.285 192 Y C 2.410 178.307 175.900 -0.005 0.000 1.178 192 Y CA 0.124 58.221 58.100 -0.006 0.000 1.202 192 Y CB -1.238 37.217 38.460 -0.008 0.000 0.974 192 Y HN 0.152 nan 8.280 nan 0.000 0.527 193 C N -0.279 119.096 119.300 0.125 0.000 2.576 193 C HA 0.038 4.498 4.460 -0.000 0.000 0.267 193 C C 2.253 177.271 174.990 0.046 0.000 1.364 193 C CA -0.165 58.894 59.018 0.070 0.000 1.723 193 C CB -1.383 26.381 27.740 0.040 0.000 1.778 193 C HN 0.441 nan 8.230 nan 0.000 0.572 194 R N 0.707 121.236 120.500 0.049 0.000 2.276 194 R HA -0.001 4.339 4.340 -0.000 0.000 0.203 194 R C 0.159 176.481 176.300 0.038 0.000 1.017 194 R CA 0.754 56.875 56.100 0.035 0.000 1.010 194 R CB -0.101 30.218 30.300 0.031 0.000 0.900 194 R HN 0.467 nan 8.270 nan 0.000 0.469 195 T N 1.491 116.074 114.554 0.049 0.000 2.881 195 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 195 T C -2.449 172.271 174.700 0.034 0.000 1.000 195 T CA -1.651 60.472 62.100 0.037 0.000 0.978 195 T CB 2.484 71.374 68.868 0.037 0.000 0.997 195 T HN -0.089 nan 8.240 nan 0.000 0.443 196 P HA 0.387 nan 4.420 nan 0.000 0.276 196 P C -0.122 177.187 177.300 0.014 0.000 1.261 196 P CA -0.614 62.498 63.100 0.020 0.000 0.800 196 P CB 0.394 32.104 31.700 0.016 0.000 1.066 197 C N -0.791 118.516 119.300 0.013 0.000 2.539 197 C HA 0.748 5.208 4.460 -0.000 0.000 0.392 197 C C 0.674 175.667 174.990 0.005 0.000 1.269 197 C CA -0.329 58.693 59.018 0.006 0.000 2.250 197 C CB -0.230 27.514 27.740 0.007 0.000 2.584 197 C HN 0.709 nan 8.230 nan 0.000 0.589 198 T N 0.370 114.923 114.554 -0.001 0.000 2.887 198 T HA 0.780 5.130 4.350 -0.000 0.000 0.288 198 T C -0.290 174.408 174.700 -0.004 0.000 1.021 198 T CA -0.323 61.776 62.100 -0.001 0.000 1.000 198 T CB 1.238 70.105 68.868 -0.002 0.000 1.034 198 T HN 1.893 nan 8.240 nan 0.000 0.467 199 V N -1.348 118.564 119.914 -0.003 0.000 3.158 199 V HA 0.954 5.074 4.120 -0.000 0.000 0.311 199 V C -0.628 175.463 176.094 -0.005 0.000 1.181 199 V CA -1.049 61.247 62.300 -0.006 0.000 1.054 199 V CB 1.891 33.711 31.823 -0.005 0.000 1.085 199 V HN 1.018 nan 8.190 nan 0.000 0.446 200 S N 0.249 115.946 115.700 -0.006 0.000 2.721 200 S HA 0.447 4.917 4.470 -0.000 0.000 0.264 200 S C -0.776 173.826 174.600 0.004 0.000 1.161 200 S CA -0.371 57.828 58.200 -0.001 0.000 1.113 200 S CB 0.863 64.062 63.200 -0.002 0.000 1.079 200 S HN 0.929 nan 8.310 nan 0.000 0.479 201 c N 3.767 122.372 118.600 0.008 0.000 2.357 201 c HA 0.398 4.968 4.570 -0.000 0.000 0.300 201 c C 0.510 174.609 174.090 0.015 0.000 1.074 201 c CA -1.609 54.730 56.329 0.017 0.000 1.566 201 c CB -1.432 41.084 42.510 0.011 0.000 1.791 201 c HN 0.713 nan 8.230 nan 0.000 0.415 202 N N 2.045 120.762 118.700 0.028 0.000 2.357 202 N HA 0.133 4.873 4.740 -0.000 0.000 0.257 202 N C -0.174 175.328 175.510 -0.013 0.000 1.250 202 N CA 0.505 53.563 53.050 0.013 0.000 0.862 202 N CB 0.553 39.056 38.487 0.026 0.000 1.066 202 N HN 0.576 nan 8.380 nan 0.000 0.468 203 I N 3.732 124.282 120.570 -0.032 0.000 2.395 203 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 203 I C -1.722 174.342 176.117 -0.088 0.000 1.023 203 I CA -1.786 59.480 61.300 -0.057 0.000 1.350 203 I CB 0.763 38.744 38.000 -0.033 0.000 1.409 203 I HN 0.279 nan 8.210 nan 0.000 0.507 204 P HA 0.106 nan 4.420 nan 0.000 0.275 204 P C 0.871 178.139 177.300 -0.053 0.000 1.227 204 P CA -0.408 62.600 63.100 -0.153 0.000 0.781 204 P CB 0.957 32.470 31.700 -0.312 0.000 0.906 205 V N 2.632 122.522 119.914 -0.041 0.000 2.287 205 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 205 V C 1.439 177.538 176.094 0.009 0.000 1.053 205 V CA 1.350 63.640 62.300 -0.017 0.000 1.027 205 V CB -0.385 31.424 31.823 -0.024 0.000 0.646 205 V HN 0.463 nan 8.190 nan 0.000 0.447 206 V N 1.058 120.991 119.914 0.033 0.000 2.493 206 V HA 0.302 4.422 4.120 -0.000 0.000 0.292 206 V C 0.195 176.335 176.094 0.077 0.000 1.016 206 V CA 1.007 63.335 62.300 0.048 0.000 1.097 206 V CB 0.846 32.702 31.823 0.056 0.000 0.947 206 V HN 0.495 nan 8.190 nan 0.000 0.479 207 S N 4.066 119.774 115.700 0.014 0.000 2.697 207 S HA 1.018 5.488 4.470 -0.000 0.000 0.289 207 S C -0.300 174.267 174.600 -0.055 0.000 1.149 207 S CA 0.108 58.303 58.200 -0.009 0.000 0.850 207 S CB 1.929 65.123 63.200 -0.011 0.000 1.151 207 S HN 1.609 nan 8.310 nan 0.000 0.491 208 G N 0.835 109.588 108.800 -0.078 0.000 2.428 208 G HA2 0.284 4.244 3.960 -0.000 0.000 0.304 208 G HA3 0.284 4.244 3.960 -0.000 0.000 0.304 208 G C -0.402 174.441 174.900 -0.095 0.000 1.303 208 G CA -0.524 44.526 45.100 -0.084 0.000 0.825 208 G HN 0.614 nan 8.290 nan 0.000 0.484 209 K N -0.139 120.215 120.400 -0.077 0.000 2.032 209 K HA -0.025 4.295 4.320 -0.000 0.000 0.209 209 K C 0.799 177.348 176.600 -0.085 0.000 1.048 209 K CA 2.337 58.584 56.287 -0.067 0.000 0.927 209 K CB -0.074 32.404 32.500 -0.037 0.000 0.712 209 K HN 0.626 nan 8.250 nan 0.000 0.441 210 E N -2.509 117.637 120.200 -0.089 0.000 2.368 210 E HA 0.165 4.515 4.350 -0.000 0.000 0.257 210 E C 0.434 176.958 176.600 -0.126 0.000 1.022 210 E CA -0.684 55.663 56.400 -0.089 0.000 0.886 210 E CB -0.115 29.563 29.700 -0.036 0.000 1.740 210 E HN -0.136 nan 8.360 nan 0.000 0.456 211 c N -0.100 118.431 118.600 -0.115 0.000 2.435 211 c HA -0.040 4.530 4.570 -0.000 0.000 0.279 211 c C 2.290 176.251 174.090 -0.216 0.000 1.321 211 c CA 1.373 57.593 56.329 -0.182 0.000 1.752 211 c CB -0.801 41.647 42.510 -0.104 0.000 1.959 211 c HN 0.869 nan 8.230 nan 0.000 0.500 212 E N 1.804 121.891 120.200 -0.188 0.000 2.051 212 E HA -0.223 4.126 4.350 -0.000 0.000 0.192 212 E C 2.010 178.489 176.600 -0.201 0.000 0.991 212 E CA 1.837 58.103 56.400 -0.224 0.000 0.799 212 E CB -0.490 29.074 29.700 -0.226 0.000 0.748 212 E HN 0.673 nan 8.360 nan 0.000 0.449 213 E N -0.209 119.897 120.200 -0.155 0.000 2.153 213 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 213 E C 2.076 178.583 176.600 -0.154 0.000 0.988 213 E CA 1.310 57.632 56.400 -0.130 0.000 0.811 213 E CB -0.187 29.457 29.700 -0.092 0.000 0.746 213 E HN 0.426 nan 8.360 nan 0.000 0.466 214 I N 0.659 121.105 120.570 -0.206 0.000 2.202 214 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 214 I C 2.571 178.539 176.117 -0.248 0.000 1.091 214 I CA 0.813 61.956 61.300 -0.263 0.000 1.368 214 I CB -0.200 37.533 38.000 -0.446 0.000 1.058 214 I HN 0.255 nan 8.210 nan 0.000 0.410 215 I N 0.847 121.267 120.570 -0.251 0.000 2.361 215 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 215 I C 2.291 178.318 176.117 -0.151 0.000 1.133 215 I CA 1.429 62.612 61.300 -0.194 0.000 1.413 215 I CB -0.115 37.774 38.000 -0.185 0.000 1.073 215 I HN 0.161 nan 8.210 nan 0.000 0.424 216 R N 0.214 120.621 120.500 -0.155 0.000 2.313 216 R HA 0.006 4.346 4.340 -0.000 0.000 0.199 216 R C 1.129 177.370 176.300 -0.098 0.000 0.958 216 R CA 0.300 56.323 56.100 -0.128 0.000 1.047 216 R CB 0.057 30.274 30.300 -0.139 0.000 0.955 216 R HN 0.309 nan 8.270 nan 0.000 0.481 217 K N -0.530 119.809 120.400 -0.100 0.000 2.414 217 K HA 0.150 4.470 4.320 -0.000 0.000 0.204 217 K C 0.503 177.066 176.600 -0.062 0.000 1.026 217 K CA 0.369 56.611 56.287 -0.075 0.000 1.108 217 K CB 1.505 33.960 32.500 -0.075 0.000 0.855 217 K HN 0.258 nan 8.250 nan 0.000 0.517 218 G N 1.104 109.863 108.800 -0.068 0.000 2.157 218 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.239 218 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.239 218 G C 0.297 175.178 174.900 -0.032 0.000 0.982 218 G CA -0.241 44.831 45.100 -0.047 0.000 0.650 218 G HN 0.395 nan 8.290 nan 0.000 0.527 219 G N 0.739 109.506 108.800 -0.055 0.000 2.519 219 G HA2 0.529 4.489 3.960 -0.000 0.000 0.306 219 G HA3 0.529 4.489 3.960 -0.000 0.000 0.306 219 G C 0.735 175.620 174.900 -0.026 0.000 0.965 219 G CA 0.544 45.638 45.100 -0.010 0.000 1.291 219 G HN 0.769 nan 8.290 nan 0.000 0.450 220 E N 0.962 121.182 120.200 0.033 0.000 2.511 220 E HA 0.009 4.359 4.350 -0.000 0.000 0.209 220 E C 0.535 177.168 176.600 0.055 0.000 0.986 220 E CA -0.107 56.303 56.400 0.016 0.000 0.974 220 E CB 0.246 29.945 29.700 -0.000 0.000 1.030 220 E HN 0.407 nan 8.360 nan 0.000 0.490 221 T N -0.417 114.199 114.554 0.102 0.000 2.867 221 T HA 0.404 4.754 4.350 -0.000 0.000 0.282 221 T C 0.100 174.899 174.700 0.165 0.000 1.000 221 T CA -0.743 61.424 62.100 0.112 0.000 1.042 221 T CB 1.776 70.691 68.868 0.078 0.000 0.973 221 T HN -0.106 nan 8.240 nan 0.000 0.465 222 S N 3.072 118.855 115.700 0.139 0.000 2.488 222 S HA 0.373 4.843 4.470 -0.000 0.000 0.278 222 S C 0.250 174.877 174.600 0.045 0.000 1.259 222 S CA -0.526 57.738 58.200 0.106 0.000 1.061 222 S CB -0.353 62.960 63.200 0.188 0.000 0.910 222 S HN 0.909 nan 8.310 nan 0.000 0.491 223 E N 2.287 122.358 120.200 -0.216 0.000 2.357 223 E HA 0.291 4.641 4.350 -0.000 0.000 0.264 223 E C -1.056 175.238 176.600 -0.510 0.000 1.164 223 E CA -1.040 55.188 56.400 -0.286 0.000 0.893 223 E CB 0.616 30.288 29.700 -0.047 0.000 1.619 223 E HN 0.437 nan 8.360 nan 0.000 0.464 224 M N 1.567 121.036 119.600 -0.219 0.000 2.200 224 M HA 0.332 4.812 4.480 -0.000 0.000 0.355 224 M C -1.774 174.374 176.300 -0.254 0.000 1.283 224 M CA -0.017 55.217 55.300 -0.109 0.000 1.124 224 M CB 0.080 32.688 32.600 0.014 0.000 1.625 224 M HN 0.599 nan 8.290 nan 0.000 0.463 225 Y N 3.255 123.500 120.300 -0.092 0.000 2.602 225 Y HA 0.512 5.062 4.550 -0.000 0.000 0.342 225 Y C -0.884 174.967 175.900 -0.081 0.000 1.029 225 Y CA -0.916 57.133 58.100 -0.086 0.000 1.080 225 Y CB 1.569 39.965 38.460 -0.107 0.000 1.284 225 Y HN 0.579 nan 8.280 nan 0.000 0.485 226 L N 3.907 125.184 121.223 0.089 0.000 2.264 226 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 226 L C -0.571 176.255 176.870 -0.074 0.000 1.044 226 L CA -0.472 54.360 54.840 -0.013 0.000 0.807 226 L CB 0.276 42.327 42.059 -0.014 0.000 1.192 226 L HN 0.500 nan 8.230 nan 0.000 0.425 227 I N 1.146 121.581 120.570 -0.226 0.000 2.603 227 I HA 0.591 4.761 4.170 -0.000 0.000 0.300 227 I C -0.617 175.273 176.117 -0.378 0.000 1.017 227 I CA -0.675 60.448 61.300 -0.296 0.000 1.098 227 I CB 1.843 39.648 38.000 -0.326 0.000 1.279 227 I HN 0.647 nan 8.210 nan 0.000 0.437 228 Q N 5.606 125.271 119.800 -0.226 0.000 2.932 228 Q HA 0.399 4.739 4.340 -0.000 0.000 0.248 228 Q C -2.221 173.727 176.000 -0.087 0.000 0.982 228 Q CA -1.795 53.917 55.803 -0.151 0.000 0.730 228 Q CB 1.704 30.395 28.738 -0.078 0.000 1.249 228 Q HN 0.582 nan 8.270 nan 0.000 0.476 229 P HA -0.064 nan 4.420 nan 0.000 0.217 229 P C 0.000 177.313 177.300 0.022 0.000 1.154 229 P CA 0.846 63.940 63.100 -0.009 0.000 0.841 229 P CB 0.345 32.069 31.700 0.040 0.000 0.788 230 D N -0.585 119.845 120.400 0.050 0.000 2.349 230 D HA 0.151 4.791 4.640 -0.000 0.000 0.232 230 D C 1.025 177.349 176.300 0.040 0.000 1.071 230 D CA -0.473 53.559 54.000 0.053 0.000 0.832 230 D CB 0.973 41.821 40.800 0.079 0.000 1.086 230 D HN -0.257 nan 8.370 nan 0.000 0.504 231 S N 2.174 117.890 115.700 0.025 0.000 2.547 231 S HA -0.074 4.396 4.470 -0.000 0.000 0.235 231 S C 1.256 175.871 174.600 0.025 0.000 0.980 231 S CA 1.019 59.230 58.200 0.019 0.000 0.941 231 S CB 0.022 63.228 63.200 0.011 0.000 0.763 231 S HN 0.444 nan 8.310 nan 0.000 0.532 232 S N -0.195 115.525 115.700 0.033 0.000 2.486 232 S HA 0.261 4.731 4.470 -0.000 0.000 0.220 232 S C 0.348 174.973 174.600 0.042 0.000 1.011 232 S CA -0.086 58.135 58.200 0.034 0.000 0.921 232 S CB 0.464 63.685 63.200 0.034 0.000 0.785 232 S HN 0.365 nan 8.310 nan 0.000 0.517 233 V N 3.697 123.645 119.914 0.057 0.000 2.715 233 V HA 0.421 4.541 4.120 -0.000 0.000 0.310 233 V C -0.739 175.403 176.094 0.081 0.000 1.054 233 V CA -1.236 61.107 62.300 0.072 0.000 0.928 233 V CB 1.684 33.562 31.823 0.092 0.000 1.007 233 V HN 0.268 nan 8.190 nan 0.000 0.437 234 K N 6.070 126.517 120.400 0.078 0.000 2.414 234 K HA 0.274 4.594 4.320 -0.000 0.000 0.272 234 K C -2.694 173.970 176.600 0.106 0.000 0.993 234 K CA -1.010 55.321 56.287 0.072 0.000 0.964 234 K CB -0.209 32.327 32.500 0.060 0.000 0.925 234 K HN 0.375 nan 8.250 nan 0.000 0.487 235 P HA -0.006 nan 4.420 nan 0.000 0.267 235 P C -1.147 176.201 177.300 0.080 0.000 1.201 235 P CA 0.388 63.486 63.100 -0.005 0.000 0.775 235 P CB -0.078 31.602 31.700 -0.034 0.000 0.854 236 Y N -1.634 118.670 120.300 0.007 0.000 2.524 236 Y HA 0.623 5.173 4.550 -0.000 0.000 0.347 236 Y C -0.085 175.816 175.900 0.002 0.000 1.005 236 Y CA -1.717 56.384 58.100 0.001 0.000 1.025 236 Y CB 1.178 39.637 38.460 -0.003 0.000 1.275 236 Y HN 0.122 nan 8.280 nan 0.000 0.460 237 R N 1.662 122.263 120.500 0.168 0.000 2.590 237 R HA 0.596 4.936 4.340 -0.000 0.000 0.274 237 R C -1.117 175.267 176.300 0.139 0.000 1.061 237 R CA -0.406 55.745 56.100 0.084 0.000 1.081 237 R CB 1.197 31.517 30.300 0.033 0.000 0.984 237 R HN 0.663 nan 8.270 nan 0.000 0.448 238 V N 2.678 122.646 119.914 0.091 0.000 3.204 238 V HA 0.216 4.336 4.120 -0.000 0.000 0.298 238 V C -1.879 174.325 176.094 0.184 0.000 1.328 238 V CA -0.842 61.549 62.300 0.152 0.000 1.035 238 V CB 2.196 34.141 31.823 0.203 0.000 1.095 238 V HN 0.698 nan 8.190 nan 0.000 0.442 239 Y N 3.571 123.982 120.300 0.185 0.000 2.367 239 Y HA 0.564 5.114 4.550 -0.000 0.000 0.342 239 Y C 0.094 176.142 175.900 0.247 0.000 0.979 239 Y CA -0.232 58.001 58.100 0.221 0.000 1.161 239 Y CB 1.003 39.623 38.460 0.266 0.000 1.155 239 Y HN 0.711 nan 8.280 nan 0.000 0.503 240 c N 5.663 124.161 118.600 -0.171 0.000 2.330 240 c HA 0.220 4.790 4.570 -0.000 0.000 0.344 240 c C -0.155 173.894 174.090 -0.068 0.000 1.273 240 c CA -0.739 55.560 56.329 -0.050 0.000 1.879 240 c CB 0.068 42.501 42.510 -0.128 0.000 2.376 240 c HN 0.724 nan 8.230 nan 0.000 0.534 241 D N 3.620 124.133 120.400 0.189 0.000 2.412 241 D HA 0.284 4.924 4.640 -0.000 0.000 0.224 241 D C 0.438 176.869 176.300 0.218 0.000 1.093 241 D CA -0.294 53.863 54.000 0.261 0.000 0.850 241 D CB 0.752 41.740 40.800 0.314 0.000 1.046 241 D HN 0.358 nan 8.370 nan 0.000 0.507 242 M N 2.841 122.525 119.600 0.140 0.000 2.371 242 M HA 0.145 4.625 4.480 -0.000 0.000 0.246 242 M C 0.335 176.697 176.300 0.104 0.000 1.103 242 M CA 0.173 55.525 55.300 0.087 0.000 1.010 242 M CB -0.483 32.137 32.600 0.033 0.000 1.457 242 M HN 0.267 nan 8.290 nan 0.000 0.486 243 N N -0.330 118.453 118.700 0.137 0.000 2.332 243 N HA 0.039 4.779 4.740 -0.000 0.000 0.190 243 N C -0.100 175.481 175.510 0.118 0.000 1.117 243 N CA 0.293 53.407 53.050 0.107 0.000 0.883 243 N CB 0.533 39.073 38.487 0.088 0.000 1.089 243 N HN 0.053 nan 8.380 nan 0.000 0.480 244 T N 1.807 116.455 114.554 0.156 0.000 2.761 244 T HA 0.115 4.465 4.350 -0.000 0.000 0.296 244 T C -0.268 174.596 174.700 0.275 0.000 0.934 244 T CA -0.173 61.994 62.100 0.112 0.000 1.091 244 T CB 0.485 69.323 68.868 -0.051 0.000 0.896 244 T HN 0.170 nan 8.240 nan 0.000 0.515 245 E N 3.497 123.810 120.200 0.189 0.000 2.210 245 E HA -0.302 4.048 4.350 -0.000 0.000 0.201 245 E C 0.224 176.983 176.600 0.265 0.000 1.339 245 E CA 0.009 56.556 56.400 0.244 0.000 0.699 245 E CB -1.222 28.681 29.700 0.337 0.000 1.126 245 E HN 0.803 nan 8.360 nan 0.000 0.355 246 N N -2.400 116.381 118.700 0.136 0.000 2.863 246 N HA -0.243 4.497 4.740 -0.000 0.000 0.245 246 N C 0.726 176.241 175.510 0.008 0.000 1.001 246 N CA 1.430 54.505 53.050 0.042 0.000 0.901 246 N CB -1.587 36.888 38.487 -0.019 0.000 1.124 246 N HN 0.833 nan 8.380 nan 0.000 0.582 247 G N -0.403 108.483 108.800 0.143 0.000 2.622 247 G HA2 0.127 4.087 3.960 -0.000 0.000 0.272 247 G HA3 0.127 4.087 3.960 -0.000 0.000 0.272 247 G C 0.781 175.561 174.900 -0.200 0.000 1.308 247 G CA 1.318 46.494 45.100 0.126 0.000 0.919 247 G HN 1.475 nan 8.290 nan 0.000 0.565 248 G N -2.701 106.012 108.800 -0.144 0.000 2.182 248 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.248 248 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.248 248 G C 0.210 174.933 174.900 -0.294 0.000 1.042 248 G CA 0.940 45.886 45.100 -0.256 0.000 0.775 248 G HN 1.377 nan 8.290 nan 0.000 0.501 249 W N 0.053 121.344 121.300 -0.015 0.000 2.417 249 W HA 0.602 5.262 4.660 -0.000 0.000 0.317 249 W C 0.535 177.077 176.519 0.040 0.000 1.121 249 W CA -0.512 56.847 57.345 0.024 0.000 1.208 249 W CB 1.426 30.912 29.460 0.043 0.000 1.253 249 W HN 0.063 nan 8.180 nan 0.000 0.533 250 T N 3.129 117.870 114.554 0.311 0.000 2.753 250 T HA 0.272 4.622 4.350 -0.000 0.000 0.297 250 T C -0.104 174.753 174.700 0.263 0.000 0.981 250 T CA -0.643 61.602 62.100 0.242 0.000 0.956 250 T CB 0.357 69.327 68.868 0.170 0.000 0.936 250 T HN 0.080 nan 8.240 nan 0.000 0.463 251 V N 5.660 125.748 119.914 0.290 0.000 2.585 251 V HA 0.113 4.233 4.120 -0.000 0.000 0.296 251 V C 1.438 177.585 176.094 0.088 0.000 1.035 251 V CA 0.320 62.734 62.300 0.192 0.000 1.084 251 V CB 0.061 32.053 31.823 0.282 0.000 0.953 251 V HN 0.919 nan 8.190 nan 0.000 0.483 252 I N 0.505 121.012 120.570 -0.104 0.000 4.312 252 I HA 0.406 4.576 4.170 -0.000 0.000 0.324 252 I C 0.602 176.381 176.117 -0.563 0.000 1.298 252 I CA 0.420 61.550 61.300 -0.283 0.000 1.231 252 I CB 0.520 38.387 38.000 -0.221 0.000 1.152 252 I HN 0.561 nan 8.210 nan 0.000 0.421 253 Q N 1.979 121.549 119.800 -0.383 0.000 2.345 253 Q HA 0.450 4.790 4.340 -0.000 0.000 0.275 253 Q C -1.999 173.871 176.000 -0.216 0.000 1.063 253 Q CA -0.497 55.195 55.803 -0.185 0.000 0.819 253 Q CB 2.835 31.709 28.738 0.227 0.000 1.356 253 Q HN 0.352 nan 8.270 nan 0.000 0.418 254 N N 1.436 120.046 118.700 -0.150 0.000 2.406 254 N HA 0.443 5.183 4.740 -0.000 0.000 0.283 254 N C -1.931 173.548 175.510 -0.052 0.000 1.074 254 N CA -0.368 52.614 53.050 -0.113 0.000 0.916 254 N CB 1.256 39.665 38.487 -0.130 0.000 1.639 254 N HN 0.430 nan 8.380 nan 0.000 0.485 255 R N 2.067 122.513 120.500 -0.091 0.000 2.628 255 R HA 0.414 4.754 4.340 -0.000 0.000 0.288 255 R C -0.086 176.166 176.300 -0.079 0.000 0.980 255 R CA -0.420 55.619 56.100 -0.101 0.000 0.891 255 R CB 1.542 31.778 30.300 -0.105 0.000 1.188 255 R HN 0.906 nan 8.270 nan 0.000 0.450 256 Q N -0.666 119.052 119.800 -0.136 0.000 2.142 256 Q HA 0.106 4.446 4.340 -0.000 0.000 0.216 256 Q C -0.730 175.148 176.000 -0.205 0.000 0.708 256 Q CA -0.033 55.692 55.803 -0.129 0.000 0.879 256 Q CB 0.678 29.354 28.738 -0.104 0.000 1.261 256 Q HN 0.522 nan 8.270 nan 0.000 0.452 257 D N 0.420 120.572 120.400 -0.414 0.000 2.961 257 D HA 0.438 5.078 4.640 -0.000 0.000 0.257 257 D C 0.344 175.969 176.300 -1.126 0.000 1.211 257 D CA -0.156 53.570 54.000 -0.456 0.000 1.066 257 D CB -0.050 40.728 40.800 -0.037 0.000 1.291 257 D HN 0.060 nan 8.370 nan 0.000 0.629 258 G N -1.098 107.462 108.800 -0.399 0.000 3.820 258 G HA2 0.235 4.195 3.960 -0.000 0.000 0.293 258 G HA3 0.235 4.195 3.960 -0.000 0.000 0.293 258 G C 0.753 175.637 174.900 -0.027 0.000 1.152 258 G CA 0.269 45.225 45.100 -0.240 0.000 0.921 258 G HN 0.395 nan 8.290 nan 0.000 0.544 259 S N -0.794 114.887 115.700 -0.032 0.000 2.428 259 S HA 0.101 4.571 4.470 -0.000 0.000 0.230 259 S C 0.713 175.366 174.600 0.089 0.000 1.014 259 S CA 0.308 58.533 58.200 0.042 0.000 0.957 259 S CB 0.209 63.431 63.200 0.036 0.000 0.784 259 S HN 0.011 nan 8.310 nan 0.000 0.499 260 V N 2.370 122.381 119.914 0.161 0.000 2.604 260 V HA 0.399 4.519 4.120 -0.000 0.000 0.305 260 V C -0.603 175.637 176.094 0.242 0.000 1.043 260 V CA -1.083 61.328 62.300 0.185 0.000 0.888 260 V CB 1.740 33.702 31.823 0.231 0.000 0.995 260 V HN 0.239 nan 8.190 nan 0.000 0.429 261 D N 1.992 122.437 120.400 0.075 0.000 2.425 261 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 261 D C 0.008 176.257 176.300 -0.086 0.000 1.147 261 D CA 0.432 54.454 54.000 0.037 0.000 0.879 261 D CB 0.867 41.623 40.800 -0.072 0.000 1.179 261 D HN 0.400 nan 8.370 nan 0.000 0.456 262 F N 0.775 120.746 119.950 0.035 0.000 2.682 262 F HA 0.280 4.807 4.527 -0.000 0.000 0.308 262 F C 1.700 177.593 175.800 0.155 0.000 1.093 262 F CA -0.307 57.767 58.000 0.123 0.000 1.244 262 F CB 0.909 40.064 39.000 0.259 0.000 1.052 262 F HN 0.415 nan 8.300 nan 0.000 0.573 263 G N 1.951 110.873 108.800 0.203 0.000 2.977 263 G HA2 0.481 4.441 3.960 -0.000 0.000 0.306 263 G HA3 0.481 4.441 3.960 -0.000 0.000 0.306 263 G C 0.024 175.081 174.900 0.261 0.000 0.885 263 G CA -0.301 44.954 45.100 0.258 0.000 1.649 263 G HN 0.075 nan 8.290 nan 0.000 0.514 264 R N 0.873 121.548 120.500 0.290 0.000 2.912 264 R HA 0.458 4.798 4.340 -0.000 0.000 0.262 264 R C -0.106 176.315 176.300 0.201 0.000 1.057 264 R CA -0.979 55.216 56.100 0.159 0.000 0.981 264 R CB 2.093 32.171 30.300 -0.370 0.000 1.201 264 R HN 0.255 nan 8.270 nan 0.000 0.484 265 K N 0.368 120.768 120.400 0.000 0.000 2.136 265 K HA -0.009 4.310 4.320 -0.000 0.000 0.237 265 K C 0.856 177.555 176.600 0.165 0.000 1.048 265 K CA -0.267 55.933 56.287 -0.144 0.000 0.880 265 K CB 0.454 32.882 32.500 -0.120 0.000 1.105 265 K HN 0.522 nan 8.250 nan 0.000 0.507 266 W N 1.343 122.646 121.300 0.005 0.000 2.338 266 W HA -0.266 4.394 4.660 -0.000 0.000 0.304 266 W C 1.247 177.871 176.519 0.175 0.000 1.212 266 W CA 2.274 59.698 57.345 0.133 0.000 1.264 266 W CB -0.160 29.352 29.460 0.086 0.000 1.142 266 W HN 0.744 nan 8.180 nan 0.000 0.512 267 D N -0.548 120.020 120.400 0.280 0.000 2.084 267 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 267 D C -0.760 175.596 176.300 0.093 0.000 0.985 267 D CA 1.965 56.072 54.000 0.178 0.000 0.826 267 D CB -1.084 39.818 40.800 0.169 0.000 0.978 267 D HN -0.020 nan 8.370 nan 0.000 0.456 268 P HA -0.155 nan 4.420 nan 0.000 0.216 268 P C 0.668 178.066 177.300 0.164 0.000 1.150 268 P CA 1.105 64.253 63.100 0.080 0.000 0.843 268 P CB -0.109 31.549 31.700 -0.071 0.000 0.787 269 Y N -0.246 120.108 120.300 0.090 0.000 2.439 269 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 269 Y C 2.475 178.238 175.900 -0.228 0.000 1.130 269 Y CA 1.277 59.357 58.100 -0.033 0.000 1.254 269 Y CB -0.380 37.940 38.460 -0.233 0.000 1.000 269 Y HN -0.088 nan 8.280 nan 0.000 0.554 270 K N -0.245 120.068 120.400 -0.145 0.000 2.031 270 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 270 K C 1.776 178.321 176.600 -0.093 0.000 1.049 270 K CA 1.285 57.456 56.287 -0.194 0.000 0.939 270 K CB 0.090 32.561 32.500 -0.048 0.000 0.717 270 K HN 0.155 nan 8.250 nan 0.000 0.438 271 Q N -0.083 119.705 119.800 -0.020 0.000 2.331 271 Q HA 0.124 4.463 4.340 -0.000 0.000 0.203 271 Q C 0.542 176.513 176.000 -0.049 0.000 0.944 271 Q CA 0.931 56.720 55.803 -0.023 0.000 0.892 271 Q CB 0.639 29.387 28.738 0.016 0.000 0.983 271 Q HN 0.523 nan 8.270 nan 0.000 0.482 272 G N 1.501 110.296 108.800 -0.008 0.000 2.692 272 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.686 272 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.686 272 G C -0.758 174.160 174.900 0.029 0.000 1.243 272 G CA -0.379 44.688 45.100 -0.054 0.000 0.782 272 G HN 0.239 nan 8.290 nan 0.000 0.625 273 F N -0.557 119.382 119.950 -0.018 0.000 2.668 273 F HA 0.953 5.480 4.527 -0.000 0.000 0.309 273 F C 0.614 176.398 175.800 -0.027 0.000 1.117 273 F CA -0.260 57.691 58.000 -0.082 0.000 0.951 273 F CB 1.359 40.231 39.000 -0.214 0.000 1.323 273 F HN 2.501 nan 8.300 nan 0.000 0.451 274 G N 1.425 110.369 108.800 0.240 0.000 2.483 274 G HA2 0.011 3.971 3.960 -0.000 0.000 0.521 274 G HA3 0.011 3.971 3.960 -0.000 0.000 0.521 274 G C -2.111 172.855 174.900 0.109 0.000 1.278 274 G CA -1.048 44.170 45.100 0.196 0.000 0.965 274 G HN 0.943 nan 8.290 nan 0.000 0.504 275 N N 0.393 119.161 118.700 0.114 0.000 2.437 275 N HA 0.377 5.117 4.740 -0.000 0.000 0.259 275 N C 1.474 176.963 175.510 -0.036 0.000 0.983 275 N CA -0.143 52.926 53.050 0.032 0.000 0.937 275 N CB 1.941 40.454 38.487 0.044 0.000 1.122 275 N HN 0.384 nan 8.380 nan 0.000 0.499 276 V N 1.197 120.969 119.914 -0.237 0.000 2.307 276 V HA -0.035 4.085 4.120 -0.000 0.000 0.245 276 V C 1.008 177.007 176.094 -0.158 0.000 1.045 276 V CA 1.632 63.595 62.300 -0.562 0.000 1.024 276 V CB -0.329 31.188 31.823 -0.512 0.000 0.651 276 V HN 0.805 nan 8.190 nan 0.000 0.449 277 A N -0.912 121.887 122.820 -0.034 0.000 2.606 277 A HA 0.718 5.038 4.320 -0.000 0.000 0.293 277 A C -0.344 177.256 177.584 0.025 0.000 1.082 277 A CA 0.204 52.277 52.037 0.060 0.000 0.685 277 A CB 1.759 20.870 19.000 0.185 0.000 1.284 277 A HN 0.304 nan 8.150 nan 0.000 0.408 278 T N -1.124 113.443 114.554 0.021 0.000 2.901 278 T HA 0.642 4.992 4.350 -0.000 0.000 0.293 278 T C -0.231 174.455 174.700 -0.024 0.000 1.084 278 T CA -0.774 61.324 62.100 -0.003 0.000 1.008 278 T CB 1.008 69.871 68.868 -0.008 0.000 1.170 278 T HN 0.607 nan 8.240 nan 0.000 0.509 279 N N 0.198 118.872 118.700 -0.043 0.000 2.399 279 N HA 0.520 5.260 4.740 -0.000 0.000 0.250 279 N C -0.702 174.751 175.510 -0.095 0.000 1.272 279 N CA -0.249 52.750 53.050 -0.085 0.000 0.928 279 N CB 0.687 39.133 38.487 -0.068 0.000 1.158 279 N HN 0.784 nan 8.380 nan 0.000 0.463 280 T N 0.009 114.476 114.554 -0.145 0.000 2.881 280 T HA 0.227 4.577 4.350 -0.000 0.000 0.291 280 T C -1.451 173.187 174.700 -0.103 0.000 0.990 280 T CA -0.831 61.199 62.100 -0.116 0.000 0.976 280 T CB 0.830 69.617 68.868 -0.135 0.000 0.970 280 T HN 0.441 nan 8.240 nan 0.000 0.438 281 D N 2.699 123.061 120.400 -0.062 0.000 3.164 281 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 281 D C 1.432 177.705 176.300 -0.045 0.000 1.222 281 D CA 2.222 56.196 54.000 -0.043 0.000 0.871 281 D CB -0.989 39.792 40.800 -0.031 0.000 0.831 281 D HN 1.264 nan 8.370 nan 0.000 0.389 282 G N 1.209 109.985 108.800 -0.040 0.000 2.498 282 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.229 282 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.229 282 G C 0.443 175.321 174.900 -0.037 0.000 1.156 282 G CA 0.480 45.562 45.100 -0.029 0.000 0.680 282 G HN 0.471 nan 8.290 nan 0.000 0.512 283 K N 2.010 122.365 120.400 -0.076 0.000 2.485 283 K HA 0.049 4.369 4.320 -0.000 0.000 0.277 283 K C 1.450 178.005 176.600 -0.074 0.000 0.990 283 K CA 0.523 56.750 56.287 -0.101 0.000 0.994 283 K CB 0.305 32.605 32.500 -0.334 0.000 0.906 283 K HN 0.789 nan 8.250 nan 0.000 0.488 284 N N 1.921 120.644 118.700 0.039 0.000 2.494 284 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 284 N C 0.300 175.867 175.510 0.094 0.000 1.076 284 N CA 0.487 53.574 53.050 0.063 0.000 0.908 284 N CB -0.079 38.457 38.487 0.082 0.000 0.967 284 N HN 0.603 nan 8.380 nan 0.000 0.449 285 Y N -0.909 119.373 120.300 -0.031 0.000 2.567 285 Y HA 0.633 5.182 4.550 -0.000 0.000 0.333 285 Y C -0.612 175.272 175.900 -0.028 0.000 1.106 285 Y CA -1.629 56.444 58.100 -0.046 0.000 1.157 285 Y CB 0.868 39.283 38.460 -0.075 0.000 1.277 285 Y HN -0.181 nan 8.280 nan 0.000 0.490 286 c N 2.974 121.589 118.600 0.025 0.000 2.125 286 c HA 0.403 4.973 4.570 -0.000 0.000 0.355 286 c C 1.518 175.642 174.090 0.057 0.000 1.047 286 c CA 0.032 56.349 56.329 -0.021 0.000 1.501 286 c CB -0.640 41.891 42.510 0.035 0.000 1.783 286 c HN 1.143 nan 8.230 nan 0.000 0.455 287 G N 2.122 110.872 108.800 -0.083 0.000 2.777 287 G HA2 0.179 4.139 3.960 -0.000 0.000 0.211 287 G HA3 0.179 4.139 3.960 -0.000 0.000 0.211 287 G C 0.410 175.462 174.900 0.253 0.000 1.149 287 G CA 0.327 45.479 45.100 0.086 0.000 0.785 287 G HN 0.619 nan 8.290 nan 0.000 0.536 288 L N 1.364 122.689 121.223 0.170 0.000 2.334 288 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 288 L C -2.234 174.600 176.870 -0.061 0.000 1.014 288 L CA -2.379 52.509 54.840 0.080 0.000 0.815 288 L CB 2.540 44.596 42.059 -0.006 0.000 1.268 288 L HN -0.133 nan 8.230 nan 0.000 0.428 289 P HA 0.213 nan 4.420 nan 0.000 0.276 289 P C -0.419 176.776 177.300 -0.174 0.000 1.244 289 P CA -0.192 62.536 63.100 -0.621 0.000 0.801 289 P CB 1.254 32.381 31.700 -0.955 0.000 1.006 290 G N 0.539 109.326 108.800 -0.022 0.000 2.705 290 G HA2 0.318 4.278 3.960 -0.000 0.000 0.299 290 G HA3 0.318 4.278 3.960 -0.000 0.000 0.299 290 G C -0.822 174.180 174.900 0.170 0.000 1.315 290 G CA -0.684 44.451 45.100 0.059 0.000 1.045 290 G HN 0.441 nan 8.290 nan 0.000 0.517 291 E N -0.013 120.295 120.200 0.181 0.000 2.259 291 E HA 0.389 4.739 4.350 -0.000 0.000 0.281 291 E C -1.202 175.656 176.600 0.432 0.000 1.037 291 E CA 0.143 56.710 56.400 0.278 0.000 0.854 291 E CB 1.016 30.886 29.700 0.284 0.000 1.051 291 E HN 0.490 nan 8.360 nan 0.000 0.409 292 Y N 0.634 121.091 120.300 0.262 0.000 2.656 292 Y HA 0.465 5.015 4.550 -0.000 0.000 0.334 292 Y C -1.972 174.018 175.900 0.149 0.000 1.179 292 Y CA -1.451 56.718 58.100 0.116 0.000 1.050 292 Y CB 1.140 39.606 38.460 0.010 0.000 1.308 292 Y HN 0.564 nan 8.280 nan 0.000 0.456 293 W N 6.055 127.081 121.300 -0.457 0.000 2.475 293 W HA 0.356 5.016 4.660 -0.000 0.000 0.320 293 W C -0.327 176.007 176.519 -0.308 0.000 1.022 293 W CA -1.004 56.024 57.345 -0.528 0.000 1.240 293 W CB 2.223 31.047 29.460 -1.060 0.000 1.328 293 W HN 0.911 nan 8.180 nan 0.000 0.439 294 L N 5.441 126.315 121.223 -0.582 0.000 2.079 294 L HA 0.144 4.484 4.340 -0.000 0.000 0.210 294 L C 0.819 177.477 176.870 -0.354 0.000 1.081 294 L CA 2.706 57.400 54.840 -0.243 0.000 0.752 294 L CB -0.748 41.198 42.059 -0.188 0.000 0.896 294 L HN 0.669 nan 8.230 nan 0.000 0.433 295 G N -1.491 106.968 108.800 -0.569 0.000 3.101 295 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.672 295 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.672 295 G C 0.048 174.744 174.900 -0.341 0.000 1.331 295 G CA -0.048 44.882 45.100 -0.285 0.000 0.925 295 G HN 0.285 nan 8.290 nan 0.000 0.596 296 N N 0.452 118.947 118.700 -0.341 0.000 2.149 296 N HA -0.126 4.613 4.740 -0.000 0.000 0.188 296 N C 1.521 176.723 175.510 -0.514 0.000 1.019 296 N CA 1.300 53.930 53.050 -0.700 0.000 0.857 296 N CB 0.055 37.524 38.487 -1.697 0.000 0.997 296 N HN 0.565 nan 8.380 nan 0.000 0.426 297 D N 1.058 121.292 120.400 -0.277 0.000 2.097 297 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 297 D C 1.683 177.942 176.300 -0.068 0.000 0.989 297 D CA 1.207 55.192 54.000 -0.025 0.000 0.827 297 D CB -0.045 40.767 40.800 0.019 0.000 0.966 297 D HN 0.267 nan 8.370 nan 0.000 0.456 298 K N 0.006 120.306 120.400 -0.168 0.000 2.155 298 K HA -0.000 4.320 4.320 -0.000 0.000 0.203 298 K C 2.286 178.830 176.600 -0.094 0.000 1.052 298 K CA 0.416 56.598 56.287 -0.174 0.000 0.948 298 K CB 0.110 32.356 32.500 -0.422 0.000 0.728 298 K HN 0.157 nan 8.250 nan 0.000 0.448 299 I N 0.397 120.879 120.570 -0.147 0.000 2.163 299 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 299 I C 2.601 178.679 176.117 -0.066 0.000 1.081 299 I CA 0.922 62.162 61.300 -0.101 0.000 1.353 299 I CB -0.351 37.569 38.000 -0.134 0.000 1.054 299 I HN 0.115 nan 8.210 nan 0.000 0.407 300 S N 0.248 115.925 115.700 -0.038 0.000 2.372 300 S HA -0.313 4.157 4.470 -0.000 0.000 0.227 300 S C 2.134 176.733 174.600 -0.001 0.000 1.044 300 S CA 1.870 60.077 58.200 0.012 0.000 1.050 300 S CB -0.328 62.958 63.200 0.143 0.000 0.901 300 S HN 0.425 nan 8.310 nan 0.000 0.447 301 Q N 0.260 120.071 119.800 0.018 0.000 2.172 301 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 301 Q C 2.250 178.268 176.000 0.030 0.000 0.964 301 Q CA 1.063 56.886 55.803 0.033 0.000 0.855 301 Q CB -0.311 28.459 28.738 0.053 0.000 0.918 301 Q HN 0.622 nan 8.270 nan 0.000 0.444 302 L N 0.456 121.697 121.223 0.031 0.000 2.017 302 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 302 L C 2.687 179.561 176.870 0.007 0.000 1.073 302 L CA 1.924 56.790 54.840 0.042 0.000 0.745 302 L CB -0.852 41.249 42.059 0.071 0.000 0.894 302 L HN 0.340 nan 8.230 nan 0.000 0.432 303 T N -2.995 111.525 114.554 -0.056 0.000 2.915 303 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 303 T C 1.952 176.608 174.700 -0.073 0.000 1.071 303 T CA 0.838 62.866 62.100 -0.121 0.000 1.132 303 T CB -0.227 68.416 68.868 -0.375 0.000 0.878 303 T HN 0.243 nan 8.240 nan 0.000 0.479 304 R N -0.307 120.167 120.500 -0.044 0.000 2.276 304 R HA 0.341 4.681 4.340 -0.000 0.000 0.196 304 R C 2.458 178.759 176.300 0.001 0.000 0.961 304 R CA 0.230 56.318 56.100 -0.020 0.000 1.024 304 R CB -0.227 30.069 30.300 -0.007 0.000 0.940 304 R HN 0.443 nan 8.270 nan 0.000 0.480 305 M N -0.369 119.237 119.600 0.010 0.000 2.149 305 M HA -0.076 4.404 4.480 -0.000 0.000 0.261 305 M C 0.953 177.264 176.300 0.018 0.000 1.064 305 M CA 1.431 56.742 55.300 0.018 0.000 1.102 305 M CB 0.058 32.674 32.600 0.026 0.000 1.369 305 M HN 0.186 nan 8.290 nan 0.000 0.408 306 G N -0.936 107.879 108.800 0.025 0.000 2.466 306 G HA2 0.354 4.314 3.960 -0.000 0.000 0.291 306 G HA3 0.354 4.314 3.960 -0.000 0.000 0.291 306 G C -3.090 171.845 174.900 0.058 0.000 1.460 306 G CA -1.040 44.080 45.100 0.033 0.000 0.791 306 G HN -0.153 nan 8.290 nan 0.000 0.505 307 P HA 0.238 nan 4.420 nan 0.000 0.261 307 P C -0.303 177.109 177.300 0.187 0.000 1.183 307 P CA 0.536 63.715 63.100 0.132 0.000 0.761 307 P CB 0.581 32.400 31.700 0.199 0.000 0.785 308 T N 2.624 117.271 114.554 0.155 0.000 2.841 308 T HA 0.384 4.734 4.350 -0.000 0.000 0.283 308 T C -0.061 174.776 174.700 0.229 0.000 1.000 308 T CA -0.793 61.423 62.100 0.194 0.000 0.977 308 T CB 1.556 70.507 68.868 0.138 0.000 0.979 308 T HN 0.423 nan 8.240 nan 0.000 0.446 309 E N 2.269 122.635 120.200 0.278 0.000 2.214 309 E HA 0.684 5.034 4.350 -0.000 0.000 0.274 309 E C -1.185 175.568 176.600 0.256 0.000 0.977 309 E CA -1.091 55.450 56.400 0.237 0.000 0.827 309 E CB 1.511 31.428 29.700 0.363 0.000 1.130 309 E HN 0.324 nan 8.360 nan 0.000 0.394 310 L N 3.045 124.306 121.223 0.062 0.000 2.346 310 L HA 0.479 4.819 4.340 -0.000 0.000 0.276 310 L C -1.689 175.031 176.870 -0.250 0.000 1.006 310 L CA -0.978 53.821 54.840 -0.068 0.000 0.817 310 L CB 1.721 43.535 42.059 -0.407 0.000 1.272 310 L HN 0.683 nan 8.230 nan 0.000 0.421 311 L N 6.397 127.458 121.223 -0.269 0.000 2.377 311 L HA 0.604 4.944 4.340 -0.000 0.000 0.270 311 L C -1.304 175.371 176.870 -0.326 0.000 0.991 311 L CA -0.063 54.514 54.840 -0.439 0.000 0.851 311 L CB 1.028 42.547 42.059 -0.900 0.000 1.218 311 L HN 0.542 nan 8.230 nan 0.000 0.420 312 I N 4.120 124.546 120.570 -0.240 0.000 2.336 312 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 312 I C -0.151 175.751 176.117 -0.359 0.000 0.991 312 I CA -0.400 60.750 61.300 -0.250 0.000 1.227 312 I CB 1.336 39.222 38.000 -0.189 0.000 1.366 312 I HN 0.580 nan 8.210 nan 0.000 0.466 313 E N 7.648 127.648 120.200 -0.333 0.000 2.238 313 E HA 0.716 5.066 4.350 -0.000 0.000 0.267 313 E C -0.868 175.542 176.600 -0.317 0.000 0.887 313 E CA -0.893 55.301 56.400 -0.344 0.000 0.769 313 E CB 2.688 32.215 29.700 -0.289 0.000 1.187 313 E HN 0.543 nan 8.360 nan 0.000 0.416 314 M N 0.109 119.503 119.600 -0.344 0.000 2.569 314 M HA 0.609 5.089 4.480 -0.000 0.000 0.279 314 M C -1.441 174.743 176.300 -0.192 0.000 1.253 314 M CA -0.833 54.321 55.300 -0.244 0.000 0.867 314 M CB 2.716 35.174 32.600 -0.236 0.000 1.727 314 M HN 0.429 nan 8.290 nan 0.000 0.467 315 E N 1.751 121.914 120.200 -0.061 0.000 2.308 315 E HA 0.351 4.701 4.350 -0.000 0.000 0.275 315 E C -1.740 174.915 176.600 0.091 0.000 0.890 315 E CA -0.589 55.815 56.400 0.006 0.000 0.754 315 E CB 2.307 31.952 29.700 -0.092 0.000 1.207 315 E HN 0.821 nan 8.360 nan 0.000 0.426 316 D N 1.728 122.290 120.400 0.271 0.000 2.447 316 D HA 0.053 4.693 4.640 -0.000 0.000 0.265 316 D C 0.255 176.593 176.300 0.063 0.000 1.250 316 D CA -0.230 53.945 54.000 0.290 0.000 1.046 316 D CB 0.280 41.244 40.800 0.273 0.000 1.095 316 D HN 0.531 nan 8.370 nan 0.000 0.555 317 W N -1.131 120.278 121.300 0.183 0.000 3.345 317 W HA 0.238 4.898 4.660 -0.000 0.000 0.282 317 W C 1.208 177.760 176.519 0.056 0.000 1.302 317 W CA -0.295 57.079 57.345 0.048 0.000 1.724 317 W CB 0.343 29.789 29.460 -0.024 0.000 1.104 317 W HN 0.163 nan 8.180 nan 0.000 0.694 318 K N -1.002 119.530 120.400 0.220 0.000 2.412 318 K HA 0.370 4.690 4.320 -0.000 0.000 0.202 318 K C 1.519 178.175 176.600 0.092 0.000 1.102 318 K CA 0.856 57.229 56.287 0.144 0.000 1.027 318 K CB 1.238 33.805 32.500 0.112 0.000 0.931 318 K HN 0.134 nan 8.250 nan 0.000 0.557 319 G N 1.177 110.024 108.800 0.079 0.000 2.617 319 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.197 319 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.197 319 G C -0.319 174.618 174.900 0.062 0.000 1.017 319 G CA -0.418 44.711 45.100 0.047 0.000 0.713 319 G HN 0.207 nan 8.290 nan 0.000 0.481 320 D N 2.285 122.757 120.400 0.120 0.000 2.472 320 D HA 0.467 5.107 4.640 -0.000 0.000 0.237 320 D C 0.632 177.031 176.300 0.165 0.000 1.141 320 D CA 0.756 54.859 54.000 0.171 0.000 0.875 320 D CB 0.764 41.746 40.800 0.302 0.000 1.192 320 D HN 0.749 nan 8.370 nan 0.000 0.450 321 K N -0.698 119.703 120.400 0.003 0.000 2.464 321 K HA 0.697 5.017 4.320 -0.000 0.000 0.253 321 K C -0.939 175.422 176.600 -0.399 0.000 0.933 321 K CA -1.072 55.097 56.287 -0.196 0.000 0.801 321 K CB 1.991 34.395 32.500 -0.161 0.000 1.271 321 K HN 0.192 nan 8.250 nan 0.000 0.430 322 V N -1.462 118.024 119.914 -0.714 0.000 3.001 322 V HA 0.669 4.789 4.120 -0.000 0.000 0.314 322 V C -0.886 174.853 176.094 -0.591 0.000 1.099 322 V CA -1.020 60.844 62.300 -0.727 0.000 0.989 322 V CB 1.631 32.750 31.823 -1.174 0.000 1.040 322 V HN 1.006 nan 8.190 nan 0.000 0.434 323 K N 2.108 122.236 120.400 -0.453 0.000 2.352 323 K HA 0.989 5.309 4.320 -0.000 0.000 0.240 323 K C -0.818 175.569 176.600 -0.354 0.000 1.017 323 K CA -0.641 55.410 56.287 -0.392 0.000 0.851 323 K CB 2.529 34.856 32.500 -0.289 0.000 1.261 323 K HN 1.464 nan 8.250 nan 0.000 0.451 324 A N 1.708 124.345 122.820 -0.305 0.000 2.429 324 A HA 0.359 4.679 4.320 -0.000 0.000 0.289 324 A C -1.845 175.647 177.584 -0.153 0.000 1.043 324 A CA -0.683 51.258 52.037 -0.158 0.000 0.722 324 A CB 0.976 19.968 19.000 -0.013 0.000 1.243 324 A HN 0.772 nan 8.150 nan 0.000 0.415 325 H N 1.777 120.602 119.070 -0.408 0.000 2.538 325 H HA 0.625 5.181 4.556 -0.000 0.000 0.353 325 H C -1.951 173.094 175.328 -0.472 0.000 1.109 325 H CA -0.305 55.562 56.048 -0.302 0.000 1.192 325 H CB 1.324 30.942 29.762 -0.240 0.000 1.555 325 H HN 0.617 nan 8.280 nan 0.000 0.518 326 Y N 2.208 122.457 120.300 -0.084 0.000 2.338 326 Y HA 0.224 4.774 4.550 -0.000 0.000 0.333 326 Y C 1.307 177.194 175.900 -0.021 0.000 0.968 326 Y CA -0.238 57.875 58.100 0.022 0.000 1.123 326 Y CB 2.210 40.662 38.460 -0.013 0.000 1.165 326 Y HN 0.857 nan 8.280 nan 0.000 0.452 327 G N 2.281 111.134 108.800 0.088 0.000 2.446 327 G HA2 0.027 3.987 3.960 -0.000 0.000 0.217 327 G HA3 0.027 3.987 3.960 -0.000 0.000 0.217 327 G C 0.658 175.342 174.900 -0.360 0.000 1.168 327 G CA 0.811 45.759 45.100 -0.255 0.000 0.771 327 G HN 0.832 nan 8.290 nan 0.000 0.551 328 G N -1.379 107.365 108.800 -0.092 0.000 2.448 328 G HA2 0.523 4.483 3.960 -0.000 0.000 0.324 328 G HA3 0.523 4.483 3.960 -0.000 0.000 0.324 328 G C -1.894 173.101 174.900 0.157 0.000 1.203 328 G CA -0.705 44.389 45.100 -0.010 0.000 0.954 328 G HN 0.220 nan 8.290 nan 0.000 0.480 329 F N 2.093 122.019 119.950 -0.041 0.000 2.689 329 F HA 0.626 5.153 4.527 -0.000 0.000 0.332 329 F C -0.362 175.404 175.800 -0.057 0.000 1.209 329 F CA -1.027 56.931 58.000 -0.070 0.000 1.028 329 F CB 1.849 40.817 39.000 -0.053 0.000 1.291 329 F HN 0.670 nan 8.300 nan 0.000 0.500 330 T N 2.912 117.243 114.554 -0.371 0.000 2.876 330 T HA 0.815 5.165 4.350 -0.000 0.000 0.289 330 T C -1.594 172.817 174.700 -0.482 0.000 1.014 330 T CA -0.814 61.026 62.100 -0.433 0.000 0.986 330 T CB 1.686 70.452 68.868 -0.171 0.000 1.021 330 T HN 0.422 nan 8.240 nan 0.000 0.458 331 V N 3.657 123.338 119.914 -0.389 0.000 2.407 331 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 331 V C -0.230 175.889 176.094 0.042 0.000 1.018 331 V CA -0.901 61.327 62.300 -0.120 0.000 0.842 331 V CB 1.531 33.328 31.823 -0.045 0.000 0.996 331 V HN 0.877 nan 8.190 nan 0.000 0.426 332 Q N 2.891 122.768 119.800 0.129 0.000 2.471 332 Q HA 0.241 4.581 4.340 -0.000 0.000 0.223 332 Q C 0.339 176.462 176.000 0.205 0.000 1.045 332 Q CA -0.227 55.659 55.803 0.138 0.000 0.956 332 Q CB 0.563 29.383 28.738 0.135 0.000 1.249 332 Q HN 0.941 nan 8.270 nan 0.000 0.549 333 N N -0.937 117.836 118.700 0.121 0.000 2.294 333 N HA -0.077 4.663 4.740 -0.000 0.000 0.248 333 N C 0.716 176.113 175.510 -0.187 0.000 1.300 333 N CA -0.071 53.035 53.050 0.092 0.000 0.925 333 N CB 0.333 38.856 38.487 0.061 0.000 1.188 333 N HN 0.664 nan 8.380 nan 0.000 0.512 334 E N -0.647 119.327 120.200 -0.377 0.000 2.097 334 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 334 E C 1.724 178.152 176.600 -0.286 0.000 1.000 334 E CA 1.718 57.705 56.400 -0.689 0.000 0.804 334 E CB -0.459 29.120 29.700 -0.202 0.000 0.740 334 E HN 0.679 nan 8.360 nan 0.000 0.454 335 A N 0.913 123.654 122.820 -0.133 0.000 1.986 335 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 335 A C 1.484 179.019 177.584 -0.081 0.000 1.171 335 A CA 1.489 53.477 52.037 -0.082 0.000 0.640 335 A CB -0.316 18.661 19.000 -0.038 0.000 0.811 335 A HN 0.303 nan 8.150 nan 0.000 0.451 336 N N -0.396 118.272 118.700 -0.053 0.000 2.453 336 N HA 0.166 4.906 4.740 -0.000 0.000 0.270 336 N C -0.734 174.836 175.510 0.099 0.000 1.195 336 N CA -0.093 52.976 53.050 0.032 0.000 0.902 336 N CB 0.474 39.031 38.487 0.117 0.000 1.186 336 N HN 0.276 nan 8.380 nan 0.000 0.510 337 K N 0.306 120.692 120.400 -0.024 0.000 3.003 337 K HA -0.246 4.074 4.320 -0.000 0.000 0.257 337 K C -0.771 176.107 176.600 0.463 0.000 0.958 337 K CA 0.352 56.743 56.287 0.174 0.000 0.707 337 K CB -1.932 30.567 32.500 -0.001 0.000 1.279 337 K HN 0.353 nan 8.250 nan 0.000 0.479 338 Y N -2.327 118.212 120.300 0.399 0.000 3.491 338 Y HA -0.335 4.215 4.550 -0.000 0.000 0.215 338 Y C 0.871 177.093 175.900 0.537 0.000 1.219 338 Y CA 1.181 59.500 58.100 0.364 0.000 1.485 338 Y CB -2.236 36.334 38.460 0.183 0.000 1.450 338 Y HN 0.535 nan 8.280 nan 0.000 0.603 339 Q N 0.843 120.978 119.800 0.557 0.000 2.286 339 Q HA 0.233 4.573 4.340 -0.000 0.000 0.290 339 Q C 0.306 176.418 176.000 0.186 0.000 1.049 339 Q CA 0.048 56.102 55.803 0.419 0.000 0.923 339 Q CB 0.452 29.376 28.738 0.310 0.000 1.183 339 Q HN 0.578 nan 8.270 nan 0.000 0.383 340 I N 2.538 123.090 120.570 -0.029 0.000 2.440 340 I HA 0.295 4.465 4.170 -0.000 0.000 0.294 340 I C -0.786 175.190 176.117 -0.236 0.000 0.995 340 I CA 0.018 61.096 61.300 -0.372 0.000 1.306 340 I CB 1.436 38.743 38.000 -1.155 0.000 1.407 340 I HN 0.555 nan 8.210 nan 0.000 0.501 341 S N 6.596 122.183 115.700 -0.188 0.000 2.575 341 S HA 0.735 5.205 4.470 -0.000 0.000 0.278 341 S C -1.196 173.378 174.600 -0.043 0.000 1.139 341 S CA -0.524 57.610 58.200 -0.110 0.000 0.954 341 S CB 1.370 64.526 63.200 -0.072 0.000 1.054 341 S HN 0.608 nan 8.310 nan 0.000 0.483 342 V N 2.520 122.396 119.914 -0.062 0.000 2.971 342 V HA 0.910 5.030 4.120 -0.000 0.000 0.309 342 V C -0.958 175.169 176.094 0.056 0.000 1.130 342 V CA -0.906 61.369 62.300 -0.043 0.000 0.964 342 V CB 1.716 33.307 31.823 -0.386 0.000 1.029 342 V HN 1.017 nan 8.190 nan 0.000 0.427 343 N N 0.873 119.673 118.700 0.167 0.000 3.243 343 N HA 0.446 5.186 4.740 -0.000 0.000 0.280 343 N C -0.921 174.735 175.510 0.244 0.000 1.545 343 N CA -0.563 52.611 53.050 0.205 0.000 0.854 343 N CB 0.935 39.480 38.487 0.097 0.000 1.612 343 N HN 0.825 nan 8.380 nan 0.000 0.577 344 K N -0.910 119.589 120.400 0.163 0.000 3.619 344 K HA -0.259 4.061 4.320 -0.000 0.000 0.275 344 K C -1.297 175.354 176.600 0.086 0.000 0.993 344 K CA 0.279 56.622 56.287 0.093 0.000 0.787 344 K CB -1.886 30.613 32.500 -0.001 0.000 1.431 344 K HN 0.556 nan 8.250 nan 0.000 0.451 345 Y N 2.565 122.851 120.300 -0.023 0.000 2.377 345 Y HA 0.165 4.715 4.550 -0.000 0.000 0.330 345 Y C 0.379 176.194 175.900 -0.141 0.000 1.108 345 Y CA -0.230 57.742 58.100 -0.214 0.000 1.308 345 Y CB 0.678 39.040 38.460 -0.163 0.000 1.216 345 Y HN 0.305 nan 8.280 nan 0.000 0.518 346 R N 5.109 124.979 120.500 -1.051 0.000 2.510 346 R HA 0.750 5.090 4.340 -0.000 0.000 0.287 346 R C -1.460 174.282 176.300 -0.930 0.000 1.084 346 R CA -0.302 55.250 56.100 -0.914 0.000 0.934 346 R CB 1.242 31.296 30.300 -0.411 0.000 1.201 346 R HN 0.964 nan 8.270 nan 0.000 0.431 347 G N 0.410 108.708 108.800 -0.835 0.000 2.340 347 G HA2 0.235 4.195 3.960 -0.000 0.000 0.299 347 G HA3 0.235 4.195 3.960 -0.000 0.000 0.299 347 G C -0.121 174.680 174.900 -0.166 0.000 1.291 347 G CA -0.057 44.790 45.100 -0.422 0.000 0.841 347 G HN 0.480 nan 8.290 nan 0.000 0.500 348 T N -2.583 111.886 114.554 -0.142 0.000 2.985 348 T HA 0.473 4.823 4.350 -0.000 0.000 0.254 348 T C 2.036 176.657 174.700 -0.131 0.000 1.021 348 T CA 1.561 63.593 62.100 -0.112 0.000 0.957 348 T CB 0.813 69.572 68.868 -0.180 0.000 1.047 348 T HN 1.261 nan 8.240 nan 0.000 0.511 349 A N 1.516 124.244 122.820 -0.153 0.000 2.067 349 A HA 0.617 4.937 4.320 -0.000 0.000 0.217 349 A C 1.469 179.249 177.584 0.326 0.000 1.156 349 A CA 0.506 52.419 52.037 -0.207 0.000 0.683 349 A CB -0.893 17.718 19.000 -0.647 0.000 0.808 349 A HN 1.486 nan 8.150 nan 0.000 0.455 350 G N -0.762 108.283 108.800 0.408 0.000 2.907 350 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 350 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 350 G C -0.356 174.683 174.900 0.232 0.000 1.115 350 G CA -0.156 45.147 45.100 0.339 0.000 0.760 350 G HN 0.493 nan 8.290 nan 0.000 0.620 351 N N 1.275 119.772 118.700 -0.338 0.000 3.193 351 N HA 0.342 5.082 4.740 -0.000 0.000 0.312 351 N C 1.903 177.321 175.510 -0.153 0.000 1.261 351 N CA 0.544 53.244 53.050 -0.583 0.000 1.208 351 N CB -0.143 37.763 38.487 -0.968 0.000 1.471 351 N HN 0.901 nan 8.380 nan 0.000 0.548 352 A N 2.084 124.834 122.820 -0.116 0.000 1.908 352 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 352 A C 2.010 179.516 177.584 -0.130 0.000 1.181 352 A CA 0.984 52.810 52.037 -0.352 0.000 0.627 352 A CB -0.290 18.006 19.000 -1.174 0.000 0.818 352 A HN 0.586 nan 8.150 nan 0.000 0.445 353 L N -1.648 119.553 121.223 -0.037 0.000 2.056 353 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 353 L C 2.776 179.659 176.870 0.023 0.000 1.078 353 L CA 1.681 56.527 54.840 0.010 0.000 0.749 353 L CB -0.529 41.419 42.059 -0.185 0.000 0.901 353 L HN 0.445 nan 8.230 nan 0.000 0.433 354 M N -1.345 118.279 119.600 0.040 0.000 2.466 354 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 354 M C 1.021 177.315 176.300 -0.010 0.000 1.122 354 M CA 0.943 56.258 55.300 0.025 0.000 1.157 354 M CB -0.003 32.652 32.600 0.092 0.000 1.352 354 M HN 0.067 nan 8.290 nan 0.000 0.464 355 D N -0.025 120.354 120.400 -0.036 0.000 2.423 355 D HA 0.270 4.910 4.640 -0.000 0.000 0.212 355 D C 0.983 177.251 176.300 -0.053 0.000 1.060 355 D CA 0.873 54.844 54.000 -0.047 0.000 0.872 355 D CB 0.585 41.346 40.800 -0.065 0.000 1.012 355 D HN 0.361 nan 8.370 nan 0.000 0.503 356 G N 0.854 109.619 108.800 -0.058 0.000 2.760 356 G HA2 0.018 3.978 3.960 -0.000 0.000 0.246 356 G HA3 0.018 3.978 3.960 -0.000 0.000 0.246 356 G C -0.018 174.838 174.900 -0.074 0.000 1.359 356 G CA -0.482 44.578 45.100 -0.067 0.000 0.861 356 G HN 0.462 nan 8.290 nan 0.000 0.541 357 A N -0.164 122.612 122.820 -0.073 0.000 2.454 357 A HA 0.631 4.951 4.320 -0.000 0.000 0.260 357 A C 1.674 179.235 177.584 -0.040 0.000 1.106 357 A CA 1.206 53.205 52.037 -0.062 0.000 0.780 357 A CB 0.305 19.263 19.000 -0.068 0.000 1.044 357 A HN 2.345 nan 8.150 nan 0.000 0.498 358 S N 1.770 117.461 115.700 -0.016 0.000 2.489 358 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 358 S C 1.275 175.876 174.600 0.002 0.000 0.995 358 S CA 0.791 58.990 58.200 -0.001 0.000 0.934 358 S CB -0.100 63.114 63.200 0.024 0.000 0.771 358 S HN 0.844 nan 8.310 nan 0.000 0.522 359 Q N 1.261 121.060 119.800 -0.000 0.000 2.291 359 Q HA 0.321 4.661 4.340 -0.000 0.000 0.211 359 Q C -0.065 175.926 176.000 -0.015 0.000 0.925 359 Q CA 0.055 55.856 55.803 -0.002 0.000 0.949 359 Q CB -0.513 28.227 28.738 0.003 0.000 1.015 359 Q HN 0.541 nan 8.270 nan 0.000 0.477 360 L N 1.006 122.215 121.223 -0.024 0.000 2.370 360 L HA 0.577 4.917 4.340 -0.000 0.000 0.266 360 L C -0.421 176.431 176.870 -0.030 0.000 1.002 360 L CA -0.996 53.824 54.840 -0.033 0.000 0.818 360 L CB 2.064 44.092 42.059 -0.052 0.000 1.325 360 L HN 0.034 nan 8.230 nan 0.000 0.418 361 M N 1.015 120.597 119.600 -0.030 0.000 2.436 361 M HA 0.469 4.949 4.480 -0.000 0.000 0.331 361 M C 0.840 177.123 176.300 -0.029 0.000 1.135 361 M CA -0.318 54.968 55.300 -0.025 0.000 0.987 361 M CB 0.991 33.580 32.600 -0.019 0.000 1.687 361 M HN 0.826 nan 8.290 nan 0.000 0.445 362 G N 2.204 110.989 108.800 -0.025 0.000 2.672 362 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.324 362 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.324 362 G C 0.871 175.751 174.900 -0.033 0.000 1.286 362 G CA 1.059 46.144 45.100 -0.025 0.000 1.004 362 G HN 0.889 nan 8.290 nan 0.000 0.548 363 E N 0.214 120.395 120.200 -0.032 0.000 2.070 363 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 363 E C 2.438 179.006 176.600 -0.054 0.000 1.004 363 E CA 1.723 58.101 56.400 -0.038 0.000 0.805 363 E CB -0.240 29.441 29.700 -0.032 0.000 0.744 363 E HN 0.491 nan 8.360 nan 0.000 0.451 364 N N 0.634 119.300 118.700 -0.057 0.000 2.061 364 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 364 N C 1.881 177.341 175.510 -0.082 0.000 1.030 364 N CA 1.273 54.278 53.050 -0.074 0.000 0.856 364 N CB -0.544 37.904 38.487 -0.065 0.000 1.023 364 N HN 0.239 nan 8.380 nan 0.000 0.424 365 R N 0.604 121.064 120.500 -0.066 0.000 2.062 365 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 365 R C 2.086 178.340 176.300 -0.076 0.000 1.136 365 R CA 1.986 58.046 56.100 -0.067 0.000 0.948 365 R CB -0.602 29.668 30.300 -0.049 0.000 0.845 365 R HN 0.403 nan 8.270 nan 0.000 0.430 366 T N -0.669 113.845 114.554 -0.065 0.000 2.962 366 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 366 T C 1.910 176.560 174.700 -0.083 0.000 1.088 366 T CA 1.278 63.338 62.100 -0.066 0.000 1.127 366 T CB -0.322 68.517 68.868 -0.047 0.000 0.883 366 T HN 0.505 nan 8.240 nan 0.000 0.493 367 M N 1.570 121.114 119.600 -0.092 0.000 2.659 367 M HA 0.170 4.650 4.480 -0.000 0.000 0.243 367 M C 1.729 177.940 176.300 -0.149 0.000 1.111 367 M CA 1.319 56.552 55.300 -0.110 0.000 1.070 367 M CB -0.583 31.947 32.600 -0.117 0.000 1.525 367 M HN 0.280 nan 8.290 nan 0.000 0.517 368 T N -1.850 112.611 114.554 -0.155 0.000 3.054 368 T HA 0.375 4.725 4.350 -0.000 0.000 0.255 368 T C 0.555 175.097 174.700 -0.264 0.000 1.035 368 T CA -0.484 61.498 62.100 -0.197 0.000 0.941 368 T CB -0.326 68.455 68.868 -0.145 0.000 1.026 368 T HN 0.410 nan 8.240 nan 0.000 0.533 369 I N 2.637 123.093 120.570 -0.190 0.000 2.683 369 I HA 0.049 4.219 4.170 -0.000 0.000 0.286 369 I C 1.663 177.634 176.117 -0.245 0.000 1.175 369 I CA -0.047 61.163 61.300 -0.151 0.000 1.429 369 I CB 0.551 38.496 38.000 -0.091 0.000 1.371 369 I HN 0.297 nan 8.210 nan 0.000 0.569 370 H N 3.206 122.252 119.070 -0.040 0.000 2.516 370 H HA 0.057 4.613 4.556 -0.000 0.000 0.284 370 H C 0.671 175.922 175.328 -0.129 0.000 0.999 370 H CA 0.030 56.047 56.048 -0.051 0.000 1.303 370 H CB 0.106 29.852 29.762 -0.027 0.000 1.452 370 H HN 0.528 nan 8.280 nan 0.000 0.530 371 N N 0.962 119.640 118.700 -0.036 0.000 2.315 371 N HA -0.071 4.669 4.740 -0.000 0.000 0.270 371 N C 1.193 176.637 175.510 -0.111 0.000 1.329 371 N CA 1.383 54.373 53.050 -0.101 0.000 0.860 371 N CB 0.100 38.544 38.487 -0.071 0.000 1.095 371 N HN 0.659 nan 8.380 nan 0.000 0.487 372 G N 2.567 111.279 108.800 -0.147 0.000 2.194 372 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 372 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 372 G C 0.162 174.899 174.900 -0.272 0.000 0.987 372 G CA 0.101 45.096 45.100 -0.175 0.000 0.635 372 G HN 0.512 nan 8.290 nan 0.000 0.520 373 M N 0.434 119.924 119.600 -0.183 0.000 2.241 373 M HA 0.611 5.091 4.480 -0.000 0.000 0.335 373 M C 0.682 176.969 176.300 -0.021 0.000 1.122 373 M CA -0.914 54.298 55.300 -0.147 0.000 1.164 373 M CB -0.287 32.342 32.600 0.048 0.000 1.459 373 M HN 0.018 nan 8.290 nan 0.000 0.461 374 F N 0.431 120.555 119.950 0.290 0.000 2.370 374 F HA 0.370 4.897 4.527 -0.000 0.000 0.319 374 F C 0.190 176.226 175.800 0.394 0.000 1.129 374 F CA -0.592 57.634 58.000 0.376 0.000 1.109 374 F CB 0.206 39.371 39.000 0.275 0.000 1.262 374 F HN 0.317 nan 8.300 nan 0.000 0.534 375 F N 1.015 121.235 119.950 0.449 0.000 2.427 375 F HA 0.420 4.947 4.527 -0.000 0.000 0.352 375 F C -0.034 175.954 175.800 0.314 0.000 1.100 375 F CA -0.013 58.002 58.000 0.025 0.000 1.191 375 F CB 0.410 39.288 39.000 -0.205 0.000 1.128 375 F HN 0.314 nan 8.300 nan 0.000 0.533 376 S N 2.895 118.505 115.700 -0.150 0.000 2.513 376 S HA 0.652 5.122 4.470 -0.000 0.000 0.299 376 S C -0.356 174.232 174.600 -0.021 0.000 1.087 376 S CA -0.835 57.458 58.200 0.155 0.000 1.012 376 S CB 1.737 65.064 63.200 0.212 0.000 1.044 376 S HN 0.741 nan 8.310 nan 0.000 0.485 377 T N -0.991 113.697 114.554 0.223 0.000 2.910 377 T HA 0.474 4.824 4.350 -0.000 0.000 0.287 377 T C 0.772 175.560 174.700 0.146 0.000 1.050 377 T CA -0.878 61.304 62.100 0.138 0.000 1.011 377 T CB 0.379 69.369 68.868 0.203 0.000 1.195 377 T HN 0.645 nan 8.240 nan 0.000 0.540 378 Y N 0.428 120.815 120.300 0.145 0.000 2.497 378 Y HA 0.089 4.638 4.550 -0.000 0.000 0.292 378 Y C 1.220 177.174 175.900 0.090 0.000 1.137 378 Y CA 1.103 59.262 58.100 0.098 0.000 1.285 378 Y CB -0.621 37.893 38.460 0.089 0.000 0.991 378 Y HN 0.642 nan 8.280 nan 0.000 0.556 379 D N -0.104 120.164 120.400 -0.220 0.000 2.424 379 D HA 0.179 4.819 4.640 -0.000 0.000 0.220 379 D C -0.241 176.033 176.300 -0.043 0.000 1.150 379 D CA -0.252 53.678 54.000 -0.116 0.000 0.831 379 D CB 0.026 40.687 40.800 -0.232 0.000 0.981 379 D HN 0.262 nan 8.370 nan 0.000 0.500 380 R N 1.013 121.520 120.500 0.013 0.000 3.130 380 R HA 0.137 4.477 4.340 -0.000 0.000 0.261 380 R C -1.880 174.445 176.300 0.041 0.000 1.683 380 R CA -0.342 55.739 56.100 -0.032 0.000 1.095 380 R CB 0.221 30.473 30.300 -0.081 0.000 1.421 380 R HN -0.141 nan 8.270 nan 0.000 0.454 381 D N 2.066 122.467 120.400 0.003 0.000 2.336 381 D HA 0.134 4.774 4.640 -0.000 0.000 0.249 381 D C -0.502 175.829 176.300 0.051 0.000 1.213 381 D CA 0.221 54.246 54.000 0.043 0.000 0.870 381 D CB 0.830 41.634 40.800 0.006 0.000 1.076 381 D HN 0.430 nan 8.370 nan 0.000 0.483 382 N N 2.792 121.579 118.700 0.145 0.000 2.241 382 N HA 0.051 4.791 4.740 -0.000 0.000 0.238 382 N C -0.723 174.974 175.510 0.312 0.000 1.244 382 N CA -0.368 52.804 53.050 0.203 0.000 0.880 382 N CB 0.488 39.130 38.487 0.259 0.000 1.179 382 N HN 0.537 nan 8.380 nan 0.000 0.513 383 D N -1.376 119.177 120.400 0.254 0.000 2.371 383 D HA 0.209 4.849 4.640 -0.000 0.000 0.242 383 D C 1.305 177.762 176.300 0.260 0.000 1.218 383 D CA -0.417 53.751 54.000 0.279 0.000 0.945 383 D CB 0.474 41.448 40.800 0.290 0.000 1.137 383 D HN -0.017 nan 8.370 nan 0.000 0.464 384 G N -0.838 108.100 108.800 0.230 0.000 3.496 384 G HA2 0.055 4.015 3.960 -0.000 0.000 0.273 384 G HA3 0.055 4.015 3.960 -0.000 0.000 0.273 384 G C -0.985 174.058 174.900 0.239 0.000 1.279 384 G CA -0.693 44.520 45.100 0.188 0.000 1.041 384 G HN 0.420 nan 8.290 nan 0.000 0.539 385 W N 1.906 123.234 121.300 0.046 0.000 2.309 385 W HA 0.539 5.199 4.660 -0.000 0.000 0.332 385 W C -0.555 175.976 176.519 0.020 0.000 0.962 385 W CA -2.219 55.139 57.345 0.022 0.000 1.497 385 W CB 0.129 29.594 29.460 0.008 0.000 1.308 385 W HN -0.117 nan 8.180 nan 0.000 0.384 386 L N 6.680 128.050 121.223 0.245 0.000 2.385 386 L HA 0.288 4.628 4.340 -0.000 0.000 0.285 386 L C 0.697 177.558 176.870 -0.016 0.000 1.125 386 L CA 0.137 55.024 54.840 0.078 0.000 0.890 386 L CB -0.084 42.026 42.059 0.085 0.000 1.251 386 L HN 0.258 nan 8.230 nan 0.000 0.445 387 T N -0.568 113.881 114.554 -0.174 0.000 2.923 387 T HA 0.292 4.642 4.350 -0.000 0.000 0.311 387 T C 0.722 175.288 174.700 -0.223 0.000 1.183 387 T CA -0.096 61.851 62.100 -0.256 0.000 1.020 387 T CB 1.817 70.345 68.868 -0.566 0.000 1.165 387 T HN 0.494 nan 8.240 nan 0.000 0.482 388 S N 1.804 117.406 115.700 -0.162 0.000 2.503 388 S HA 0.149 4.619 4.470 -0.000 0.000 0.217 388 S C 0.576 175.096 174.600 -0.134 0.000 0.999 388 S CA -0.054 58.073 58.200 -0.122 0.000 0.914 388 S CB -0.155 62.998 63.200 -0.077 0.000 0.782 388 S HN 0.759 nan 8.310 nan 0.000 0.520 389 D N 4.265 124.564 120.400 -0.169 0.000 2.363 389 D HA 0.151 4.791 4.640 -0.000 0.000 0.263 389 D C -1.318 174.866 176.300 -0.193 0.000 1.258 389 D CA -1.923 51.980 54.000 -0.161 0.000 0.907 389 D CB 1.302 42.004 40.800 -0.165 0.000 1.107 389 D HN 0.098 nan 8.370 nan 0.000 0.495 390 P HA -0.129 nan 4.420 nan 0.000 0.223 390 P C 0.962 178.185 177.300 -0.128 0.000 1.144 390 P CA 0.810 63.840 63.100 -0.117 0.000 0.783 390 P CB 0.341 32.001 31.700 -0.067 0.000 0.771 391 R N -0.086 120.332 120.500 -0.137 0.000 2.240 391 R HA 0.093 4.433 4.340 -0.000 0.000 0.203 391 R C 0.942 177.118 176.300 -0.207 0.000 1.011 391 R CA 0.377 56.394 56.100 -0.139 0.000 1.007 391 R CB -0.038 30.209 30.300 -0.088 0.000 0.911 391 R HN 0.215 nan 8.270 nan 0.000 0.468 392 K N 2.171 122.366 120.400 -0.341 0.000 2.142 392 K HA 0.118 4.438 4.320 -0.000 0.000 0.250 392 K C -0.533 175.552 176.600 -0.859 0.000 1.148 392 K CA 0.253 56.121 56.287 -0.698 0.000 1.040 392 K CB 0.508 32.415 32.500 -0.989 0.000 1.569 392 K HN 0.076 nan 8.250 nan 0.000 0.361 393 Q N 0.544 120.163 119.800 -0.302 0.000 2.271 393 Q HA 0.147 4.486 4.340 -0.000 0.000 0.268 393 Q C 0.245 176.317 176.000 0.121 0.000 1.021 393 Q CA -0.664 55.102 55.803 -0.063 0.000 0.802 393 Q CB 1.761 30.455 28.738 -0.073 0.000 1.282 393 Q HN 0.491 nan 8.270 nan 0.000 0.431 394 c N 0.452 119.169 118.600 0.195 0.000 2.393 394 c HA -0.183 4.387 4.570 -0.000 0.000 0.276 394 c C 2.723 176.518 174.090 -0.491 0.000 1.215 394 c CA 1.725 57.975 56.329 -0.132 0.000 1.743 394 c CB -0.517 41.846 42.510 -0.245 0.000 2.044 394 c HN 0.984 nan 8.230 nan 0.000 0.464 395 S N -0.154 115.291 115.700 -0.424 0.000 2.399 395 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 395 S C 1.870 176.485 174.600 0.025 0.000 1.022 395 S CA 1.561 59.646 58.200 -0.192 0.000 0.983 395 S CB -0.241 63.030 63.200 0.118 0.000 0.803 395 S HN 0.654 nan 8.310 nan 0.000 0.480 396 K N 0.414 120.829 120.400 0.025 0.000 2.007 396 K HA -0.012 4.307 4.320 -0.000 0.000 0.206 396 K C 2.354 178.934 176.600 -0.034 0.000 1.047 396 K CA 1.543 57.842 56.287 0.020 0.000 0.937 396 K CB -0.147 32.328 32.500 -0.043 0.000 0.718 396 K HN 0.476 nan 8.250 nan 0.000 0.438 397 E N 0.697 120.852 120.200 -0.076 0.000 2.028 397 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 397 E C 1.283 177.975 176.600 0.154 0.000 0.988 397 E CA 1.149 57.546 56.400 -0.006 0.000 0.799 397 E CB 0.002 29.738 29.700 0.060 0.000 0.755 397 E HN 0.253 nan 8.360 nan 0.000 0.447 398 D N -0.895 119.542 120.400 0.061 0.000 2.355 398 D HA 0.050 4.690 4.640 -0.000 0.000 0.218 398 D C 0.853 177.272 176.300 0.199 0.000 1.004 398 D CA 0.777 54.864 54.000 0.146 0.000 0.880 398 D CB 0.532 41.421 40.800 0.148 0.000 0.911 398 D HN 0.314 nan 8.370 nan 0.000 0.528 399 G N -0.088 108.817 108.800 0.175 0.000 2.198 399 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.257 399 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.257 399 G C 0.541 175.592 174.900 0.252 0.000 1.042 399 G CA 0.151 45.370 45.100 0.198 0.000 0.791 399 G HN 0.692 nan 8.290 nan 0.000 0.502 400 G N -1.829 107.168 108.800 0.329 0.000 2.646 400 G HA2 0.746 4.706 3.960 -0.000 0.000 0.291 400 G HA3 0.746 4.706 3.960 -0.000 0.000 0.291 400 G C 0.029 175.088 174.900 0.266 0.000 1.445 400 G CA 0.100 45.410 45.100 0.350 0.000 0.814 400 G HN 1.387 nan 8.290 nan 0.000 0.495 401 G N -0.445 108.300 108.800 -0.092 0.000 2.349 401 G HA2 0.507 4.466 3.960 -0.000 0.000 0.281 401 G HA3 0.507 4.466 3.960 -0.000 0.000 0.281 401 G C -0.586 173.695 174.900 -1.032 0.000 1.182 401 G CA -0.253 44.299 45.100 -0.913 0.000 0.899 401 G HN 0.667 nan 8.290 nan 0.000 0.455 402 W N 3.426 123.730 121.300 -1.660 0.000 3.059 402 W HA 0.258 4.918 4.660 -0.000 0.000 0.329 402 W C -1.141 174.601 176.519 -1.296 0.000 1.246 402 W CA -1.363 55.056 57.345 -1.544 0.000 1.190 402 W CB 1.088 29.736 29.460 -1.352 0.000 1.423 402 W HN 0.469 nan 8.180 nan 0.000 0.571 403 W N 4.410 124.817 121.300 -1.488 0.000 1.317 403 W HA 0.061 4.721 4.660 -0.000 0.000 0.492 403 W C -0.372 175.979 176.519 -0.280 0.000 0.581 403 W CA -0.065 56.841 57.345 -0.732 0.000 2.503 403 W CB -1.221 27.855 29.460 -0.640 0.000 1.157 403 W HN 0.091 nan 8.180 nan 0.000 0.299 404 Y N 1.382 121.762 120.300 0.133 0.000 2.511 404 Y HA -0.155 4.395 4.550 -0.000 0.000 0.347 404 Y C 1.499 177.488 175.900 0.147 0.000 1.257 404 Y CA 1.181 59.453 58.100 0.287 0.000 1.469 404 Y CB 0.340 38.942 38.460 0.238 0.000 1.353 404 Y HN 0.102 nan 8.280 nan 0.000 0.617 405 N N 1.115 119.961 118.700 0.243 0.000 3.261 405 N HA 0.100 4.840 4.740 -0.000 0.000 0.217 405 N C -0.382 175.175 175.510 0.079 0.000 1.152 405 N CA 0.275 53.371 53.050 0.078 0.000 1.153 405 N CB 0.462 38.886 38.487 -0.105 0.000 1.474 405 N HN 0.598 nan 8.380 nan 0.000 0.577 406 R N -0.019 120.459 120.500 -0.037 0.000 2.606 406 R HA 0.355 4.695 4.340 -0.000 0.000 0.202 406 R C -0.852 175.268 176.300 -0.300 0.000 1.371 406 R CA -0.053 55.931 56.100 -0.193 0.000 1.355 406 R CB -0.717 29.477 30.300 -0.177 0.000 1.477 406 R HN 0.317 nan 8.270 nan 0.000 0.775 407 c N 0.056 118.507 118.600 -0.249 0.000 2.378 407 c HA 0.414 4.984 4.570 -0.000 0.000 0.389 407 c C 0.365 174.584 174.090 0.216 0.000 1.394 407 c CA 0.479 56.785 56.329 -0.037 0.000 2.275 407 c CB 0.127 42.586 42.510 -0.084 0.000 2.567 407 c HN 0.791 nan 8.230 nan 0.000 0.556 408 H N -2.198 116.929 119.070 0.095 0.000 3.042 408 H HA 0.528 5.084 4.556 -0.000 0.000 0.346 408 H C -0.182 175.201 175.328 0.092 0.000 1.294 408 H CA 0.170 56.339 56.048 0.201 0.000 1.141 408 H CB 1.392 31.447 29.762 0.488 0.000 1.872 408 H HN -0.040 nan 8.280 nan 0.000 0.541 409 A N 1.439 124.531 122.820 0.454 0.000 2.055 409 A HA 0.611 4.931 4.320 -0.000 0.000 0.205 409 A C 0.795 178.480 177.584 0.167 0.000 1.235 409 A CA 0.692 52.849 52.037 0.200 0.000 0.822 409 A CB 0.061 19.068 19.000 0.011 0.000 0.903 409 A HN 0.894 nan 8.150 nan 0.000 0.473 410 A N -0.335 122.561 122.820 0.125 0.000 2.374 410 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 410 A C -0.763 176.411 177.584 -0.683 0.000 1.094 410 A CA -0.562 51.256 52.037 -0.365 0.000 0.765 410 A CB 0.827 19.392 19.000 -0.724 0.000 1.268 410 A HN 0.092 nan 8.150 nan 0.000 0.438 411 N N 1.359 119.594 118.700 -0.774 0.000 2.687 411 N HA 0.340 5.080 4.740 -0.000 0.000 0.275 411 N C -2.505 172.579 175.510 -0.711 0.000 1.789 411 N CA -1.458 50.999 53.050 -0.989 0.000 0.806 411 N CB 1.185 39.138 38.487 -0.889 0.000 1.256 411 N HN 0.183 nan 8.380 nan 0.000 0.500 412 P HA -0.035 nan 4.420 nan 0.000 0.218 412 P C 0.349 177.407 177.300 -0.403 0.000 1.148 412 P CA 1.108 63.927 63.100 -0.470 0.000 0.822 412 P CB 0.307 31.762 31.700 -0.408 0.000 0.784 413 N N -0.785 117.639 118.700 -0.461 0.000 2.370 413 N HA 0.077 4.817 4.740 -0.000 0.000 0.198 413 N C 1.112 176.577 175.510 -0.074 0.000 1.156 413 N CA 0.255 53.191 53.050 -0.190 0.000 0.839 413 N CB -0.333 38.224 38.487 0.116 0.000 0.989 413 N HN 0.099 nan 8.380 nan 0.000 0.468 414 G N 0.213 108.923 108.800 -0.150 0.000 2.631 414 G HA2 0.116 4.076 3.960 -0.000 0.000 0.271 414 G HA3 0.116 4.076 3.960 -0.000 0.000 0.271 414 G C 0.236 175.153 174.900 0.029 0.000 1.302 414 G CA -0.519 44.568 45.100 -0.021 0.000 1.002 414 G HN 0.103 nan 8.290 nan 0.000 0.519 415 R N -0.714 119.816 120.500 0.050 0.000 2.389 415 R HA 0.048 4.387 4.340 -0.000 0.000 0.295 415 R C -1.061 175.230 176.300 -0.016 0.000 1.075 415 R CA -0.378 55.717 56.100 -0.010 0.000 1.005 415 R CB 0.853 31.055 30.300 -0.163 0.000 0.987 415 R HN 0.522 nan 8.270 nan 0.000 0.452 416 Y N 3.564 123.813 120.300 -0.084 0.000 2.620 416 Y HA 0.033 4.583 4.550 -0.000 0.000 0.352 416 Y C -0.606 175.287 175.900 -0.010 0.000 1.140 416 Y CA -0.139 57.967 58.100 0.009 0.000 1.529 416 Y CB -0.182 38.326 38.460 0.079 0.000 1.321 416 Y HN 0.387 nan 8.280 nan 0.000 0.501 417 Y N 4.704 124.872 120.300 -0.220 0.000 2.486 417 Y HA -0.023 4.527 4.550 -0.000 0.000 0.348 417 Y C 0.398 176.127 175.900 -0.286 0.000 1.000 417 Y CA -0.570 57.409 58.100 -0.201 0.000 1.253 417 Y CB 0.150 38.418 38.460 -0.320 0.000 1.140 417 Y HN 0.575 nan 8.280 nan 0.000 0.526 418 W N 4.449 125.666 121.300 -0.138 0.000 2.385 418 W HA 0.175 4.835 4.660 -0.000 0.000 0.336 418 W C 0.879 176.922 176.519 -0.793 0.000 1.351 418 W CA 1.849 58.985 57.345 -0.348 0.000 1.295 418 W CB 0.462 29.851 29.460 -0.118 0.000 1.239 418 W HN 0.884 nan 8.180 nan 0.000 0.565 419 G N 2.974 110.380 108.800 -2.323 0.000 2.195 419 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.246 419 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.246 419 G C 0.920 174.820 174.900 -1.667 0.000 0.984 419 G CA 0.669 44.681 45.100 -1.813 0.000 0.633 419 G HN 1.794 nan 8.290 nan 0.000 0.525 420 G N -0.586 107.271 108.800 -1.572 0.000 4.890 420 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.221 420 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.221 420 G C 0.369 174.847 174.900 -0.703 0.000 1.472 420 G CA 0.844 45.222 45.100 -1.203 0.000 0.962 420 G HN 1.308 nan 8.290 nan 0.000 0.671 421 Q N 1.822 121.394 119.800 -0.380 0.000 2.247 421 Q HA 0.472 4.812 4.340 -0.000 0.000 0.288 421 Q C -0.219 175.772 176.000 -0.016 0.000 1.079 421 Q CA 0.808 56.575 55.803 -0.061 0.000 0.932 421 Q CB 0.409 29.144 28.738 -0.004 0.000 1.133 421 Q HN 0.911 nan 8.270 nan 0.000 0.377 422 Y N -1.259 118.944 120.300 -0.162 0.000 2.625 422 Y HA 0.734 5.284 4.550 -0.000 0.000 0.338 422 Y C -0.709 175.132 175.900 -0.098 0.000 1.123 422 Y CA -1.172 56.789 58.100 -0.231 0.000 1.046 422 Y CB 1.061 39.104 38.460 -0.694 0.000 1.299 422 Y HN 0.442 nan 8.280 nan 0.000 0.464 423 T N -1.572 112.842 114.554 -0.233 0.000 2.901 423 T HA 0.250 4.600 4.350 -0.000 0.000 0.293 423 T C 0.490 174.973 174.700 -0.361 0.000 1.084 423 T CA -0.447 61.362 62.100 -0.486 0.000 1.008 423 T CB 1.080 69.667 68.868 -0.469 0.000 1.170 423 T HN 1.224 nan 8.240 nan 0.000 0.509 424 W N 1.824 122.739 121.300 -0.642 0.000 2.342 424 W HA -0.090 4.570 4.660 -0.000 0.000 0.297 424 W C 0.357 176.865 176.519 -0.018 0.000 1.213 424 W CA 1.690 58.890 57.345 -0.241 0.000 1.251 424 W CB -1.088 28.175 29.460 -0.328 0.000 1.136 424 W HN 0.770 nan 8.180 nan 0.000 0.526 425 D N 0.150 119.835 120.400 -1.193 0.000 2.504 425 D HA 0.025 4.665 4.640 -0.000 0.000 0.243 425 D C 1.376 177.442 176.300 -0.390 0.000 1.203 425 D CA 0.196 53.607 54.000 -0.981 0.000 0.847 425 D CB -0.329 39.624 40.800 -1.411 0.000 0.973 425 D HN 0.296 nan 8.370 nan 0.000 0.490 426 M N -0.496 119.023 119.600 -0.134 0.000 2.180 426 M HA 0.193 4.672 4.480 -0.000 0.000 0.266 426 M C 0.656 177.085 176.300 0.215 0.000 1.200 426 M CA -0.100 55.238 55.300 0.062 0.000 1.101 426 M CB 1.036 33.730 32.600 0.156 0.000 1.769 426 M HN 0.034 nan 8.290 nan 0.000 0.609 427 A N 1.347 124.349 122.820 0.304 0.000 2.440 427 A HA 0.109 4.428 4.320 -0.000 0.000 0.251 427 A C 1.072 178.769 177.584 0.189 0.000 1.089 427 A CA 0.067 52.325 52.037 0.370 0.000 0.779 427 A CB 0.373 19.678 19.000 0.509 0.000 1.022 427 A HN 0.416 nan 8.150 nan 0.000 0.492 428 K N 0.638 121.087 120.400 0.081 0.000 2.052 428 K HA -0.230 4.090 4.320 -0.000 0.000 0.215 428 K C 0.632 177.095 176.600 -0.229 0.000 1.053 428 K CA 2.215 58.411 56.287 -0.151 0.000 0.934 428 K CB -0.189 32.133 32.500 -0.297 0.000 0.717 428 K HN 0.892 nan 8.250 nan 0.000 0.450 429 H N -2.065 117.110 119.070 0.175 0.000 2.594 429 H HA 0.172 4.728 4.556 -0.000 0.000 0.279 429 H C 0.943 176.415 175.328 0.240 0.000 1.042 429 H CA 0.653 56.808 56.048 0.178 0.000 1.177 429 H CB 1.197 31.050 29.762 0.151 0.000 1.524 429 H HN 0.587 nan 8.280 nan 0.000 0.537 430 G N 1.978 111.008 108.800 0.382 0.000 2.168 430 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.263 430 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.263 430 G C 0.807 176.018 174.900 0.518 0.000 0.977 430 G CA 0.877 46.262 45.100 0.476 0.000 0.659 430 G HN 0.575 nan 8.290 nan 0.000 0.533 431 T N -1.785 113.044 114.554 0.458 0.000 2.884 431 T HA 0.540 4.889 4.350 -0.000 0.000 0.277 431 T C 0.319 175.256 174.700 0.396 0.000 0.976 431 T CA 0.135 62.465 62.100 0.383 0.000 0.956 431 T CB 1.552 70.558 68.868 0.230 0.000 1.113 431 T HN 0.337 nan 8.240 nan 0.000 0.554 432 D N 0.861 121.288 120.400 0.045 0.000 2.896 432 D HA 0.136 4.776 4.640 -0.000 0.000 0.240 432 D C -0.386 176.053 176.300 0.230 0.000 1.193 432 D CA -0.528 53.389 54.000 -0.138 0.000 0.983 432 D CB -0.668 39.632 40.800 -0.834 0.000 1.074 432 D HN 0.637 nan 8.370 nan 0.000 0.496 433 D N 0.118 120.704 120.400 0.311 0.000 2.369 433 D HA 0.384 5.024 4.640 -0.000 0.000 0.241 433 D C 1.099 177.510 176.300 0.185 0.000 1.271 433 D CA 0.026 54.185 54.000 0.264 0.000 0.942 433 D CB 0.343 41.306 40.800 0.272 0.000 1.129 433 D HN 0.466 nan 8.370 nan 0.000 0.476 434 G N -2.054 106.821 108.800 0.124 0.000 2.629 434 G HA2 0.035 3.995 3.960 -0.000 0.000 0.686 434 G HA3 0.035 3.995 3.960 -0.000 0.000 0.686 434 G C -0.599 174.305 174.900 0.007 0.000 1.232 434 G CA -0.512 44.629 45.100 0.069 0.000 0.803 434 G HN 0.889 nan 8.290 nan 0.000 0.638 435 V N 0.632 120.549 119.914 0.005 0.000 2.359 435 V HA 0.367 4.487 4.120 -0.000 0.000 0.248 435 V C 0.887 177.018 176.094 0.062 0.000 1.091 435 V CA -0.174 62.116 62.300 -0.017 0.000 1.103 435 V CB 0.187 32.011 31.823 0.001 0.000 1.176 435 V HN 0.790 nan 8.190 nan 0.000 0.488 436 V N 4.393 124.326 119.914 0.031 0.000 2.555 436 V HA 0.482 4.602 4.120 -0.000 0.000 0.302 436 V C -0.529 175.691 176.094 0.211 0.000 1.038 436 V CA -0.675 61.709 62.300 0.140 0.000 0.887 436 V CB 2.625 34.521 31.823 0.122 0.000 0.991 436 V HN 0.915 nan 8.190 nan 0.000 0.434 437 W N 6.295 127.662 121.300 0.113 0.000 2.423 437 W HA 0.316 4.976 4.660 -0.000 0.000 0.286 437 W C 0.549 177.173 176.519 0.176 0.000 1.001 437 W CA -0.645 56.781 57.345 0.135 0.000 1.643 437 W CB 1.592 31.155 29.460 0.171 0.000 1.593 437 W HN 0.665 nan 8.180 nan 0.000 0.403 438 M N 1.569 121.229 119.600 0.099 0.000 2.116 438 M HA -0.326 4.154 4.480 -0.000 0.000 0.255 438 M C 1.522 177.898 176.300 0.128 0.000 1.075 438 M CA 1.955 57.301 55.300 0.077 0.000 1.087 438 M CB -0.343 32.253 32.600 -0.006 0.000 1.340 438 M HN 0.281 nan 8.290 nan 0.000 0.402 439 N N -1.455 117.322 118.700 0.129 0.000 2.635 439 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 439 N C 1.104 176.859 175.510 0.408 0.000 1.155 439 N CA 0.956 54.139 53.050 0.221 0.000 0.927 439 N CB 0.069 38.672 38.487 0.193 0.000 0.976 439 N HN 0.535 nan 8.380 nan 0.000 0.448 440 W N 0.339 121.785 121.300 0.243 0.000 3.520 440 W HA 0.255 4.915 4.660 -0.000 0.000 0.223 440 W C 1.002 177.570 176.519 0.081 0.000 1.110 440 W CA 0.361 57.808 57.345 0.170 0.000 1.552 440 W CB 0.522 30.096 29.460 0.190 0.000 0.775 440 W HN -0.326 nan 8.180 nan 0.000 0.794 441 K N 0.410 120.816 120.400 0.010 0.000 2.517 441 K HA 0.389 4.709 4.320 -0.000 0.000 0.210 441 K C 0.558 177.139 176.600 -0.032 0.000 1.166 441 K CA 0.701 56.857 56.287 -0.218 0.000 1.030 441 K CB 1.076 33.383 32.500 -0.322 0.000 0.974 441 K HN 0.143 nan 8.250 nan 0.000 0.585 442 G N 1.237 110.060 108.800 0.039 0.000 2.782 442 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.228 442 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.228 442 G C 0.613 175.489 174.900 -0.040 0.000 1.372 442 G CA -0.036 45.071 45.100 0.012 0.000 0.862 442 G HN 0.009 nan 8.290 nan 0.000 0.547 443 S N -0.736 114.822 115.700 -0.236 0.000 2.419 443 S HA -0.064 4.406 4.470 -0.000 0.000 0.233 443 S C 1.217 175.368 174.600 -0.749 0.000 1.016 443 S CA 2.307 60.154 58.200 -0.589 0.000 0.974 443 S CB -0.180 62.378 63.200 -1.070 0.000 0.786 443 S HN 0.496 nan 8.310 nan 0.000 0.492 444 W N 0.166 121.396 121.300 -0.116 0.000 3.015 444 W HA 0.463 5.123 4.660 -0.000 0.000 0.429 444 W C -0.170 176.177 176.519 -0.286 0.000 0.976 444 W CA -0.799 56.243 57.345 -0.505 0.000 2.086 444 W CB 0.091 29.284 29.460 -0.445 0.000 1.125 444 W HN 0.110 nan 8.180 nan 0.000 0.721 445 Y N 0.714 121.056 120.300 0.069 0.000 2.373 445 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 445 Y C -0.293 175.772 175.900 0.276 0.000 0.979 445 Y CA -1.055 57.141 58.100 0.160 0.000 1.080 445 Y CB 1.750 40.234 38.460 0.040 0.000 1.190 445 Y HN -0.298 nan 8.280 nan 0.000 0.446 446 S N 7.218 122.840 115.700 -0.129 0.000 2.438 446 S HA 0.474 4.944 4.470 -0.000 0.000 0.316 446 S C -0.352 174.218 174.600 -0.050 0.000 1.084 446 S CA -0.893 57.285 58.200 -0.036 0.000 1.107 446 S CB 0.069 63.224 63.200 -0.075 0.000 0.981 446 S HN 0.636 nan 8.310 nan 0.000 0.466 447 M N 3.611 123.262 119.600 0.085 0.000 2.245 447 M HA 0.120 4.600 4.480 -0.000 0.000 0.312 447 M C 1.586 177.779 176.300 -0.177 0.000 1.070 447 M CA 0.494 55.848 55.300 0.091 0.000 1.162 447 M CB -0.204 32.464 32.600 0.114 0.000 1.448 447 M HN 0.775 nan 8.290 nan 0.000 0.446 448 R N 1.013 121.180 120.500 -0.555 0.000 2.080 448 R HA 0.068 4.408 4.340 -0.000 0.000 0.222 448 R C 0.043 176.153 176.300 -0.317 0.000 1.107 448 R CA 1.055 56.545 56.100 -1.015 0.000 0.980 448 R CB 0.571 29.833 30.300 -1.731 0.000 0.879 448 R HN 0.544 nan 8.270 nan 0.000 0.439 449 K N 0.263 120.533 120.400 -0.217 0.000 2.328 449 K HA 0.385 4.705 4.320 -0.000 0.000 0.246 449 K C -1.329 175.221 176.600 -0.083 0.000 0.955 449 K CA -0.942 55.275 56.287 -0.117 0.000 0.817 449 K CB 2.247 34.659 32.500 -0.146 0.000 1.208 449 K HN -0.080 nan 8.250 nan 0.000 0.432 450 M N 0.853 120.402 119.600 -0.085 0.000 2.373 450 M HA 0.237 4.717 4.480 -0.000 0.000 0.290 450 M C -2.047 174.188 176.300 -0.108 0.000 1.143 450 M CA -0.038 55.201 55.300 -0.101 0.000 0.949 450 M CB 2.176 34.733 32.600 -0.072 0.000 1.756 450 M HN 0.649 nan 8.290 nan 0.000 0.494 451 S N 4.054 119.681 115.700 -0.123 0.000 2.547 451 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 451 S C -1.216 173.322 174.600 -0.104 0.000 1.150 451 S CA -1.029 57.104 58.200 -0.112 0.000 0.850 451 S CB 1.670 64.792 63.200 -0.131 0.000 1.118 451 S HN 0.805 nan 8.310 nan 0.000 0.461 452 M N 2.039 121.597 119.600 -0.069 0.000 2.093 452 M HA 0.459 4.939 4.480 -0.000 0.000 0.297 452 M C -1.060 175.211 176.300 -0.049 0.000 0.938 452 M CA -0.355 54.916 55.300 -0.049 0.000 0.920 452 M CB 2.031 34.667 32.600 0.060 0.000 1.517 452 M HN 0.606 nan 8.290 nan 0.000 0.427 453 K N 3.879 124.237 120.400 -0.070 0.000 2.259 453 K HA 0.865 5.185 4.320 -0.000 0.000 0.249 453 K C -0.843 175.905 176.600 0.248 0.000 0.942 453 K CA -0.743 55.578 56.287 0.057 0.000 0.816 453 K CB 2.691 35.140 32.500 -0.084 0.000 1.155 453 K HN 0.709 nan 8.250 nan 0.000 0.428 454 I N -2.077 118.760 120.570 0.445 0.000 3.074 454 I HA 0.693 4.863 4.170 -0.000 0.000 0.310 454 I C -1.202 175.131 176.117 0.360 0.000 1.153 454 I CA -1.014 60.566 61.300 0.465 0.000 0.993 454 I CB 2.508 40.711 38.000 0.337 0.000 1.237 454 I HN 0.594 nan 8.210 nan 0.000 0.443 455 R N 3.092 123.688 120.500 0.160 0.000 2.644 455 R HA 0.420 4.760 4.340 -0.000 0.000 0.257 455 R C -3.076 173.224 176.300 0.000 0.000 1.082 455 R CA -1.308 54.720 56.100 -0.119 0.000 0.927 455 R CB 2.360 32.224 30.300 -0.727 0.000 1.258 455 R HN 0.429 nan 8.270 nan 0.000 0.459 456 P HA -0.061 nan 4.420 nan 0.000 0.261 456 P C -1.094 176.333 177.300 0.212 0.000 1.173 456 P CA 0.327 63.506 63.100 0.131 0.000 0.760 456 P CB 0.120 31.904 31.700 0.141 0.000 0.783 457 F N 5.404 125.433 119.950 0.132 0.000 2.377 457 F HA 0.378 4.905 4.527 -0.000 0.000 0.360 457 F C -0.549 175.378 175.800 0.213 0.000 1.147 457 F CA -0.786 57.309 58.000 0.158 0.000 1.170 457 F CB -0.316 38.765 39.000 0.136 0.000 1.339 457 F HN 0.110 nan 8.300 nan 0.000 0.552 458 F N 6.784 126.438 119.950 -0.494 0.000 2.495 458 F HA 0.322 4.849 4.527 -0.000 0.000 0.365 458 F C -1.458 173.822 175.800 -0.868 0.000 1.090 458 F CA -2.197 55.518 58.000 -0.476 0.000 1.235 458 F CB -0.194 38.616 39.000 -0.316 0.000 1.119 458 F HN 0.424 nan 8.300 nan 0.000 0.562 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 459 P CB 0.000 31.671 31.700 -0.048 0.000 0.726