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 1s95_1_B DATA FIRST_RESID 175 DATA SEQUENCE EYSGPKLEDG KVTISFMKEL MQWYKDQKKL HRKCAYQILV QVKEVLSKLS DATA SEQUENCE TLVETTLKET EKITVCGDTH GQFYDLLNIF ELNGLPSETN PYIFNGDFVD DATA SEQUENCE RGSFSVEVIL TLFGFKLLYP DHFHLLRGNH ETDNMNQIYG FEGEVKAKYT DATA SEQUENCE AQMYELFSEV FEWLPLAQCI NGKVLIMHGG LFSEDGVTLD DIRKIERNRQ DATA SEQUENCE PPDSGPMCDL LWSDPQPQNG RSISKRGVSC QFGPDVTKAF LEENNLDYII DATA SEQUENCE RSHEVKAEGY EVAHGGRCVT VFSAPNYCDQ MGNKASYIHL QGSDLRPQFH DATA SEQUENCE QFTAVPHPNV KPMAYANTLL QLGMM 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 175 E HA 0.000 nan 4.350 nan 0.000 0.291 175 E C 0.000 176.629 176.600 0.049 0.000 1.382 175 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 175 E CB 0.000 29.725 29.700 0.041 0.000 0.812 176 Y N 0.267 120.662 120.300 0.159 0.000 2.553 176 Y HA 0.099 4.713 4.550 0.106 0.000 0.303 176 Y C 2.042 178.056 175.900 0.190 0.000 1.194 176 Y CA 1.023 59.229 58.100 0.176 0.000 1.305 176 Y CB -0.011 38.531 38.460 0.137 0.000 1.045 176 Y HN 0.529 nan 8.280 nan 0.000 0.514 177 S N -0.711 115.152 115.700 0.271 0.000 2.303 177 S HA 0.464 4.998 4.470 0.106 0.000 0.170 177 S C 1.149 175.727 174.600 -0.038 0.000 1.226 177 S CA 0.666 58.936 58.200 0.115 0.000 1.750 177 S CB -0.615 62.624 63.200 0.066 0.000 0.714 177 S HN 0.615 nan 8.310 nan 0.000 0.383 178 G N 0.545 109.118 108.800 -0.378 0.000 2.757 178 G HA2 -0.082 3.941 3.960 0.106 0.000 0.638 178 G HA3 -0.082 3.941 3.960 0.106 0.000 0.638 178 G C -3.123 171.307 174.900 -0.784 0.000 1.344 178 G CA -0.548 43.840 45.100 -1.186 0.000 0.855 178 G HN 0.640 nan 8.290 nan 0.000 0.537 179 P HA 0.340 nan 4.420 nan 0.000 0.268 179 P C -0.361 176.877 177.300 -0.103 0.000 1.204 179 P CA 0.349 63.172 63.100 -0.463 0.000 0.768 179 P CB 0.488 31.772 31.700 -0.694 0.000 0.842 180 K N 2.516 122.946 120.400 0.049 0.000 2.468 180 K HA 0.493 4.877 4.320 0.106 0.000 0.252 180 K C -0.670 175.938 176.600 0.014 0.000 0.932 180 K CA -0.975 55.331 56.287 0.031 0.000 0.794 180 K CB 1.400 33.855 32.500 -0.076 0.000 1.241 180 K HN 0.182 nan 8.250 nan 0.000 0.428 181 L N 1.900 122.994 121.223 -0.215 0.000 2.483 181 L HA 0.041 4.445 4.340 0.106 0.000 0.275 181 L C 0.402 177.141 176.870 -0.219 0.000 1.220 181 L CA 0.048 54.648 54.840 -0.401 0.000 0.833 181 L CB 0.233 42.030 42.059 -0.437 0.000 1.102 181 L HN 0.632 nan 8.230 nan 0.000 0.490 182 E N 2.640 122.711 120.200 -0.214 0.000 1.936 182 E HA 0.014 4.428 4.350 0.106 0.000 0.267 182 E C -0.630 175.885 176.600 -0.143 0.000 1.076 182 E CA -0.235 56.080 56.400 -0.142 0.000 0.870 182 E CB 0.188 29.818 29.700 -0.118 0.000 1.093 182 E HN 0.469 nan 8.360 nan 0.000 0.411 183 D N 2.582 122.905 120.400 -0.128 0.000 2.737 183 D HA -0.195 4.509 4.640 0.106 0.000 0.238 183 D C 0.832 177.051 176.300 -0.135 0.000 1.157 183 D CA 1.339 55.270 54.000 -0.116 0.000 0.694 183 D CB -0.994 39.750 40.800 -0.094 0.000 1.021 183 D HN 0.970 nan 8.370 nan 0.000 0.420 184 G N 0.489 109.190 108.800 -0.165 0.000 2.166 184 G HA2 -0.358 3.665 3.960 0.106 0.000 0.260 184 G HA3 -0.358 3.665 3.960 0.106 0.000 0.260 184 G C 0.319 175.087 174.900 -0.220 0.000 0.986 184 G CA 1.013 46.004 45.100 -0.183 0.000 0.683 184 G HN 0.617 nan 8.290 nan 0.000 0.527 185 K N 0.460 120.715 120.400 -0.241 0.000 2.307 185 K HA 0.621 5.004 4.320 0.106 0.000 0.263 185 K C 0.330 176.719 176.600 -0.351 0.000 0.973 185 K CA -0.693 55.444 56.287 -0.250 0.000 0.846 185 K CB 1.617 34.008 32.500 -0.183 0.000 1.100 185 K HN 0.120 nan 8.250 nan 0.000 0.438 186 V N 4.449 124.137 119.914 -0.376 0.000 2.572 186 V HA 0.269 4.453 4.120 0.106 0.000 0.291 186 V C 0.408 176.345 176.094 -0.262 0.000 1.039 186 V CA -0.008 62.040 62.300 -0.420 0.000 1.055 186 V CB 0.739 32.353 31.823 -0.349 0.000 0.969 186 V HN 1.026 nan 8.190 nan 0.000 0.482 187 T N 1.615 116.067 114.554 -0.171 0.000 2.888 187 T HA 0.518 4.932 4.350 0.106 0.000 0.288 187 T C 0.695 175.351 174.700 -0.074 0.000 1.063 187 T CA -0.606 61.425 62.100 -0.115 0.000 1.010 187 T CB 1.640 70.465 68.868 -0.072 0.000 1.214 187 T HN 0.253 nan 8.240 nan 0.000 0.533 188 I N 1.544 122.073 120.570 -0.068 0.000 2.315 188 I HA -0.083 4.151 4.170 0.106 0.000 0.248 188 I C 2.549 178.658 176.117 -0.014 0.000 1.117 188 I CA 2.202 63.487 61.300 -0.024 0.000 1.404 188 I CB -0.698 37.325 38.000 0.038 0.000 1.071 188 I HN 0.863 nan 8.210 nan 0.000 0.419 189 S N 0.397 116.094 115.700 -0.006 0.000 2.359 189 S HA -0.300 4.234 4.470 0.106 0.000 0.224 189 S C 2.218 176.807 174.600 -0.019 0.000 1.035 189 S CA 1.553 59.747 58.200 -0.010 0.000 1.018 189 S CB -1.639 61.557 63.200 -0.007 0.000 0.876 189 S HN 0.546 nan 8.310 nan 0.000 0.448 190 F N 2.248 122.110 119.950 -0.147 0.000 2.095 190 F HA -0.064 4.526 4.527 0.105 0.000 0.298 190 F C 2.365 178.036 175.800 -0.215 0.000 1.104 190 F CA 1.668 59.559 58.000 -0.183 0.000 1.232 190 F CB -0.308 38.572 39.000 -0.199 0.000 0.987 190 F HN 0.083 nan 8.300 nan 0.000 0.475 191 M N 0.629 120.129 119.600 -0.165 0.000 2.159 191 M HA -0.188 4.356 4.480 0.106 0.000 0.263 191 M C 2.041 178.159 176.300 -0.305 0.000 1.063 191 M CA 1.618 56.687 55.300 -0.386 0.000 1.110 191 M CB -1.190 31.087 32.600 -0.538 0.000 1.374 191 M HN 0.199 nan 8.290 nan 0.000 0.411 192 K N -0.024 120.277 120.400 -0.165 0.000 2.057 192 K HA -0.143 4.241 4.320 0.106 0.000 0.206 192 K C 1.955 178.484 176.600 -0.117 0.000 1.050 192 K CA 1.158 57.397 56.287 -0.080 0.000 0.935 192 K CB -0.117 32.367 32.500 -0.027 0.000 0.715 192 K HN 0.441 nan 8.250 nan 0.000 0.439 193 E N 0.796 120.873 120.200 -0.205 0.000 2.077 193 E HA -0.214 4.200 4.350 0.106 0.000 0.193 193 E C 2.031 178.454 176.600 -0.295 0.000 0.989 193 E CA 0.919 57.183 56.400 -0.227 0.000 0.800 193 E CB -0.083 29.434 29.700 -0.305 0.000 0.746 193 E HN 0.096 nan 8.360 nan 0.000 0.452 194 L N 0.681 121.565 121.223 -0.564 0.000 1.994 194 L HA -0.181 4.223 4.340 0.106 0.000 0.208 194 L C 2.233 178.897 176.870 -0.342 0.000 1.071 194 L CA 1.770 56.204 54.840 -0.677 0.000 0.745 194 L CB -0.304 41.196 42.059 -0.932 0.000 0.892 194 L HN 0.140 nan 8.230 nan 0.000 0.431 195 M N -1.355 118.181 119.600 -0.106 0.000 2.213 195 M HA -0.217 4.326 4.480 0.106 0.000 0.263 195 M C 2.263 178.713 176.300 0.251 0.000 1.062 195 M CA 1.715 57.150 55.300 0.225 0.000 1.105 195 M CB -0.288 32.442 32.600 0.218 0.000 1.385 195 M HN 0.367 nan 8.290 nan 0.000 0.417 196 Q N 0.063 119.945 119.800 0.137 0.000 2.123 196 Q HA -0.156 4.247 4.340 0.106 0.000 0.199 196 Q C 1.791 177.925 176.000 0.223 0.000 0.966 196 Q CA 1.573 57.477 55.803 0.168 0.000 0.845 196 Q CB -0.428 28.385 28.738 0.125 0.000 0.907 196 Q HN 0.640 nan 8.270 nan 0.000 0.439 197 W N -0.441 120.831 121.300 -0.047 0.000 2.338 197 W HA -0.264 4.459 4.660 0.105 0.000 0.304 197 W C 1.038 177.614 176.519 0.094 0.000 1.212 197 W CA 1.348 58.668 57.345 -0.041 0.000 1.264 197 W CB -0.099 29.244 29.460 -0.195 0.000 1.142 197 W HN 0.234 nan 8.180 nan 0.000 0.512 198 Y N 0.789 121.155 120.300 0.110 0.000 2.220 198 Y HA -0.158 4.456 4.550 0.105 0.000 0.291 198 Y C 2.505 178.384 175.900 -0.035 0.000 1.129 198 Y CA 1.395 59.414 58.100 -0.136 0.000 1.161 198 Y CB -1.356 36.804 38.460 -0.500 0.000 0.997 198 Y HN -0.013 nan 8.280 nan 0.000 0.522 199 K N 0.217 120.828 120.400 0.352 0.000 2.113 199 K HA -0.187 4.197 4.320 0.106 0.000 0.208 199 K C 0.645 177.425 176.600 0.299 0.000 1.047 199 K CA 1.869 58.361 56.287 0.341 0.000 0.928 199 K CB -0.094 32.572 32.500 0.277 0.000 0.716 199 K HN 0.165 nan 8.250 nan 0.000 0.446 200 D N 0.740 121.227 120.400 0.145 0.000 2.328 200 D HA -0.023 4.681 4.640 0.106 0.000 0.226 200 D C -0.263 176.014 176.300 -0.039 0.000 1.066 200 D CA 0.370 54.389 54.000 0.031 0.000 0.861 200 D CB 0.386 41.151 40.800 -0.059 0.000 0.912 200 D HN 0.238 nan 8.370 nan 0.000 0.521 201 Q N -0.564 119.255 119.800 0.031 0.000 2.493 201 Q HA -0.196 4.208 4.340 0.106 0.000 0.278 201 Q C -0.326 175.607 176.000 -0.111 0.000 1.216 201 Q CA 0.829 56.649 55.803 0.028 0.000 0.875 201 Q CB -1.354 27.432 28.738 0.079 0.000 1.262 201 Q HN 0.357 nan 8.270 nan 0.000 0.468 202 K N 0.682 120.909 120.400 -0.288 0.000 2.168 202 K HA 0.583 4.967 4.320 0.106 0.000 0.239 202 K C -0.104 176.454 176.600 -0.070 0.000 0.999 202 K CA -0.768 55.222 56.287 -0.495 0.000 0.900 202 K CB 1.324 32.872 32.500 -1.587 0.000 1.111 202 K HN -0.043 nan 8.250 nan 0.000 0.452 203 K N 1.813 122.310 120.400 0.162 0.000 2.206 203 K HA 0.230 4.613 4.320 0.106 0.000 0.264 203 K C -0.910 176.097 176.600 0.678 0.000 0.967 203 K CA -0.756 55.757 56.287 0.377 0.000 0.844 203 K CB 0.930 33.514 32.500 0.139 0.000 1.099 203 K HN 0.364 nan 8.250 nan 0.000 0.441 204 L N 4.262 125.884 121.223 0.666 0.000 2.453 204 L HA 0.129 4.533 4.340 0.106 0.000 0.272 204 L C -0.166 177.004 176.870 0.500 0.000 1.182 204 L CA 0.291 55.422 54.840 0.484 0.000 0.858 204 L CB 0.278 42.578 42.059 0.401 0.000 1.120 204 L HN 0.694 nan 8.230 nan 0.000 0.474 205 H N 3.337 122.573 119.070 0.276 0.000 3.001 205 H HA 0.058 4.677 4.556 0.106 0.000 0.334 205 H C 1.278 176.756 175.328 0.250 0.000 1.034 205 H CA 0.860 57.057 56.048 0.250 0.000 1.420 205 H CB 0.702 30.545 29.762 0.136 0.000 1.405 205 H HN 0.706 nan 8.280 nan 0.000 0.593 206 R N 3.639 124.274 120.500 0.224 0.000 2.152 206 R HA -0.131 4.272 4.340 0.106 0.000 0.232 206 R C 1.274 177.685 176.300 0.184 0.000 1.117 206 R CA 1.642 57.842 56.100 0.167 0.000 0.981 206 R CB -0.095 30.267 30.300 0.103 0.000 0.870 206 R HN 0.544 nan 8.270 nan 0.000 0.451 207 K N 0.356 120.993 120.400 0.394 0.000 2.148 207 K HA -0.113 4.271 4.320 0.106 0.000 0.204 207 K C 2.257 178.952 176.600 0.158 0.000 1.050 207 K CA 1.407 57.813 56.287 0.198 0.000 0.942 207 K CB -0.287 32.277 32.500 0.105 0.000 0.724 207 K HN 0.234 nan 8.250 nan 0.000 0.446 208 C N 0.660 120.058 119.300 0.164 0.000 2.500 208 C HA 0.077 4.600 4.460 0.106 0.000 0.279 208 C C 2.853 177.894 174.990 0.085 0.000 1.288 208 C CA 0.865 59.935 59.018 0.087 0.000 1.710 208 C CB -0.794 27.024 27.740 0.130 0.000 2.052 208 C HN 0.528 nan 8.230 nan 0.000 0.488 209 A N -0.643 122.250 122.820 0.122 0.000 1.892 209 A HA -0.235 4.149 4.320 0.106 0.000 0.218 209 A C 2.060 179.601 177.584 -0.071 0.000 1.188 209 A CA 2.114 54.173 52.037 0.037 0.000 0.631 209 A CB -1.417 17.526 19.000 -0.096 0.000 0.822 209 A HN 0.794 nan 8.150 nan 0.000 0.447 210 Y N 0.447 120.639 120.300 -0.180 0.000 2.114 210 Y HA -0.311 4.304 4.550 0.108 0.000 0.282 210 Y C 2.631 178.434 175.900 -0.162 0.000 1.165 210 Y CA 2.527 60.513 58.100 -0.189 0.000 1.148 210 Y CB -0.228 38.149 38.460 -0.139 0.000 0.972 210 Y HN 0.332 nan 8.280 nan 0.000 0.504 211 Q N 0.279 120.043 119.800 -0.059 0.000 2.084 211 Q HA -0.184 4.220 4.340 0.106 0.000 0.202 211 Q C 2.506 178.359 176.000 -0.246 0.000 0.978 211 Q CA 1.983 57.684 55.803 -0.170 0.000 0.844 211 Q CB -0.519 28.163 28.738 -0.093 0.000 0.898 211 Q HN 0.648 nan 8.270 nan 0.000 0.426 212 I N 0.452 120.911 120.570 -0.186 0.000 2.208 212 I HA -0.310 3.924 4.170 0.106 0.000 0.245 212 I C 2.255 178.224 176.117 -0.247 0.000 1.097 212 I CA 1.086 62.290 61.300 -0.160 0.000 1.363 212 I CB -0.280 37.711 38.000 -0.014 0.000 1.051 212 I HN 0.147 nan 8.210 nan 0.000 0.413 213 L N 0.026 121.051 121.223 -0.329 0.000 2.072 213 L HA -0.133 4.271 4.340 0.106 0.000 0.205 213 L C 2.652 179.247 176.870 -0.458 0.000 1.079 213 L CA 1.041 55.617 54.840 -0.441 0.000 0.752 213 L CB -0.628 41.114 42.059 -0.528 0.000 0.906 213 L HN 0.216 nan 8.230 nan 0.000 0.436 214 V N -3.092 116.504 119.914 -0.529 0.000 2.427 214 V HA -0.230 3.954 4.120 0.106 0.000 0.248 214 V C 2.137 178.036 176.094 -0.325 0.000 1.051 214 V CA 1.265 63.291 62.300 -0.458 0.000 1.048 214 V CB -0.807 30.681 31.823 -0.559 0.000 0.666 214 V HN 0.467 nan 8.190 nan 0.000 0.456 215 Q N 0.070 119.688 119.800 -0.302 0.000 2.079 215 Q HA -0.066 4.338 4.340 0.106 0.000 0.200 215 Q C 2.474 178.332 176.000 -0.236 0.000 0.974 215 Q CA 1.820 57.481 55.803 -0.238 0.000 0.840 215 Q CB -0.288 28.321 28.738 -0.214 0.000 0.898 215 Q HN 0.564 nan 8.270 nan 0.000 0.430 216 V N 1.141 120.880 119.914 -0.290 0.000 2.667 216 V HA -0.213 3.971 4.120 0.106 0.000 0.252 216 V C 2.207 178.127 176.094 -0.291 0.000 1.065 216 V CA 1.492 63.605 62.300 -0.311 0.000 1.083 216 V CB -0.249 31.268 31.823 -0.509 0.000 0.692 216 V HN 0.265 nan 8.190 nan 0.000 0.468 217 K N -0.166 120.059 120.400 -0.293 0.000 2.097 217 K HA -0.240 4.143 4.320 0.106 0.000 0.205 217 K C 2.096 178.542 176.600 -0.258 0.000 1.050 217 K CA 1.847 58.010 56.287 -0.208 0.000 0.938 217 K CB -0.062 32.332 32.500 -0.177 0.000 0.718 217 K HN 0.452 nan 8.250 nan 0.000 0.442 218 E N 0.434 120.486 120.200 -0.247 0.000 2.051 218 E HA -0.130 4.283 4.350 0.106 0.000 0.192 218 E C 1.779 178.246 176.600 -0.222 0.000 0.991 218 E CA 1.355 57.608 56.400 -0.246 0.000 0.799 218 E CB -0.190 29.393 29.700 -0.195 0.000 0.748 218 E HN 0.123 nan 8.360 nan 0.000 0.449 219 V N 0.741 120.554 119.914 -0.169 0.000 2.261 219 V HA -0.258 3.925 4.120 0.106 0.000 0.246 219 V C 2.546 178.585 176.094 -0.091 0.000 1.047 219 V CA 1.858 64.092 62.300 -0.110 0.000 1.015 219 V CB -0.563 31.216 31.823 -0.073 0.000 0.642 219 V HN 0.293 nan 8.190 nan 0.000 0.446 220 L N 0.897 122.073 121.223 -0.079 0.000 2.083 220 L HA -0.146 4.257 4.340 0.106 0.000 0.209 220 L C 2.628 179.468 176.870 -0.050 0.000 1.083 220 L CA 1.850 56.702 54.840 0.020 0.000 0.752 220 L CB -0.676 41.452 42.059 0.115 0.000 0.899 220 L HN 0.570 nan 8.230 nan 0.000 0.433 221 S N -1.197 114.288 115.700 -0.358 0.000 2.515 221 S HA -0.072 4.462 4.470 0.106 0.000 0.231 221 S C 1.722 175.997 174.600 -0.541 0.000 0.987 221 S CA 0.474 58.129 58.200 -0.909 0.000 0.936 221 S CB -0.097 62.147 63.200 -1.593 0.000 0.766 221 S HN 0.251 nan 8.310 nan 0.000 0.528 222 K N 0.837 121.073 120.400 -0.272 0.000 2.393 222 K HA 0.383 4.767 4.320 0.106 0.000 0.193 222 K C 0.410 176.982 176.600 -0.048 0.000 1.026 222 K CA -0.055 56.142 56.287 -0.150 0.000 1.064 222 K CB -0.205 32.222 32.500 -0.120 0.000 0.833 222 K HN 0.468 nan 8.250 nan 0.000 0.521 223 L N 1.118 122.341 121.223 -0.001 0.000 2.418 223 L HA 0.141 4.544 4.340 0.106 0.000 0.265 223 L C 0.969 177.898 176.870 0.099 0.000 1.143 223 L CA -0.368 54.511 54.840 0.066 0.000 0.809 223 L CB 0.972 43.096 42.059 0.109 0.000 1.124 223 L HN -0.066 nan 8.230 nan 0.000 0.456 224 S N 0.414 116.168 115.700 0.090 0.000 2.585 224 S HA 0.028 4.562 4.470 0.106 0.000 0.273 224 S C 1.264 175.940 174.600 0.126 0.000 1.339 224 S CA -0.419 57.840 58.200 0.099 0.000 1.028 224 S CB 1.111 64.354 63.200 0.071 0.000 0.906 224 S HN 0.695 nan 8.310 nan 0.000 0.528 225 T N 3.035 117.668 114.554 0.131 0.000 2.803 225 T HA -0.119 4.295 4.350 0.106 0.000 0.269 225 T C 0.502 175.268 174.700 0.110 0.000 1.052 225 T CA 1.161 63.339 62.100 0.129 0.000 1.136 225 T CB -0.298 68.639 68.868 0.115 0.000 0.864 225 T HN 0.440 nan 8.240 nan 0.000 0.467 226 L N 2.466 123.743 121.223 0.090 0.000 2.277 226 L HA 0.455 4.859 4.340 0.106 0.000 0.284 226 L C -0.652 176.253 176.870 0.059 0.000 1.028 226 L CA -0.556 54.329 54.840 0.075 0.000 0.835 226 L CB 0.842 42.941 42.059 0.066 0.000 1.215 226 L HN -0.171 nan 8.230 nan 0.000 0.425 227 V N 5.011 124.958 119.914 0.054 0.000 2.508 227 V HA 0.209 4.393 4.120 0.106 0.000 0.281 227 V C 0.201 176.290 176.094 -0.009 0.000 1.041 227 V CA -0.247 62.072 62.300 0.030 0.000 1.016 227 V CB 0.843 32.685 31.823 0.030 0.000 0.984 227 V HN 0.716 nan 8.190 nan 0.000 0.478 228 E N 3.184 123.377 120.200 -0.012 0.000 2.155 228 E HA 0.543 4.957 4.350 0.106 0.000 0.264 228 E C -0.318 176.255 176.600 -0.045 0.000 0.886 228 E CA -0.453 55.931 56.400 -0.027 0.000 0.752 228 E CB 1.922 31.616 29.700 -0.010 0.000 1.133 228 E HN 0.854 nan 8.360 nan 0.000 0.414 229 T N -0.420 114.089 114.554 -0.075 0.000 2.901 229 T HA 0.577 4.991 4.350 0.106 0.000 0.293 229 T C -0.034 174.631 174.700 -0.058 0.000 1.084 229 T CA -0.720 61.334 62.100 -0.078 0.000 1.008 229 T CB 1.916 70.695 68.868 -0.148 0.000 1.170 229 T HN 0.138 nan 8.240 nan 0.000 0.509 230 T N 1.588 116.117 114.554 -0.041 0.000 2.918 230 T HA 0.731 5.144 4.350 0.106 0.000 0.286 230 T C -1.309 173.378 174.700 -0.021 0.000 1.026 230 T CA -0.649 61.435 62.100 -0.027 0.000 1.031 230 T CB 1.306 70.166 68.868 -0.014 0.000 1.046 230 T HN 0.682 nan 8.240 nan 0.000 0.479 231 L N 2.454 123.667 121.223 -0.016 0.000 2.470 231 L HA 0.512 4.916 4.340 0.106 0.000 0.268 231 L C -0.725 176.143 176.870 -0.005 0.000 0.964 231 L CA -0.526 54.309 54.840 -0.009 0.000 0.839 231 L CB 1.495 43.544 42.059 -0.016 0.000 1.276 231 L HN 0.508 nan 8.230 nan 0.000 0.403 232 K N 2.202 122.602 120.400 0.001 0.000 2.102 232 K HA 0.222 4.606 4.320 0.106 0.000 0.244 232 K C 0.551 177.149 176.600 -0.002 0.000 1.021 232 K CA -0.437 55.850 56.287 0.001 0.000 0.913 232 K CB 0.901 33.404 32.500 0.005 0.000 1.062 232 K HN 0.579 nan 8.250 nan 0.000 0.485 233 E N 0.807 121.006 120.200 -0.001 0.000 2.130 233 E HA -0.177 4.237 4.350 0.106 0.000 0.196 233 E C 1.114 177.710 176.600 -0.007 0.000 0.998 233 E CA 2.132 58.531 56.400 -0.002 0.000 0.806 233 E CB -0.204 29.496 29.700 -0.000 0.000 0.738 233 E HN 0.705 nan 8.360 nan 0.000 0.459 234 T N -2.485 112.064 114.554 -0.008 0.000 3.163 234 T HA 0.249 4.663 4.350 0.106 0.000 0.252 234 T C 0.345 175.031 174.700 -0.023 0.000 1.056 234 T CA -0.373 61.719 62.100 -0.014 0.000 0.947 234 T CB 0.037 68.898 68.868 -0.012 0.000 1.016 234 T HN 0.019 nan 8.240 nan 0.000 0.554 235 E N 1.328 121.515 120.200 -0.021 0.000 2.232 235 E HA 0.593 5.006 4.350 0.106 0.000 0.265 235 E C -0.426 176.144 176.600 -0.050 0.000 1.001 235 E CA -1.052 55.330 56.400 -0.030 0.000 0.870 235 E CB 1.480 31.175 29.700 -0.007 0.000 1.175 235 E HN 0.501 nan 8.360 nan 0.000 0.407 236 K N 0.796 121.148 120.400 -0.080 0.000 2.480 236 K HA 0.736 5.119 4.320 0.106 0.000 0.258 236 K C -1.345 175.182 176.600 -0.121 0.000 0.990 236 K CA -0.809 55.406 56.287 -0.119 0.000 0.857 236 K CB 1.865 34.233 32.500 -0.219 0.000 1.384 236 K HN 0.517 nan 8.250 nan 0.000 0.446 237 I N 0.505 121.001 120.570 -0.123 0.000 2.827 237 I HA 0.324 4.558 4.170 0.106 0.000 0.298 237 I C -1.496 174.542 176.117 -0.132 0.000 1.235 237 I CA -0.414 60.813 61.300 -0.121 0.000 1.021 237 I CB 2.857 40.829 38.000 -0.046 0.000 1.259 237 I HN 0.818 nan 8.210 nan 0.000 0.427 238 T N 5.520 119.933 114.554 -0.234 0.000 2.794 238 T HA 0.554 4.968 4.350 0.106 0.000 0.280 238 T C -0.814 173.779 174.700 -0.178 0.000 0.987 238 T CA -0.374 61.598 62.100 -0.213 0.000 0.993 238 T CB 1.440 69.915 68.868 -0.655 0.000 0.939 238 T HN 0.261 nan 8.240 nan 0.000 0.449 239 V N 2.853 122.727 119.914 -0.067 0.000 2.448 239 V HA 0.451 4.635 4.120 0.106 0.000 0.295 239 V C -0.108 175.952 176.094 -0.058 0.000 1.025 239 V CA -0.829 61.427 62.300 -0.073 0.000 0.859 239 V CB 1.395 33.212 31.823 -0.011 0.000 0.988 239 V HN 1.007 nan 8.190 nan 0.000 0.431 240 C N 3.660 122.837 119.300 -0.205 0.000 2.456 240 C HA 0.863 5.387 4.460 0.106 0.000 0.325 240 C C 1.178 176.141 174.990 -0.045 0.000 1.217 240 C CA -0.291 58.621 59.018 -0.177 0.000 1.687 240 C CB 1.103 28.458 27.740 -0.642 0.000 2.270 240 C HN 1.086 nan 8.230 nan 0.000 0.499 241 G N 1.214 110.034 108.800 0.033 0.000 2.630 241 G HA2 0.405 4.429 3.960 0.106 0.000 0.223 241 G HA3 0.405 4.429 3.960 0.106 0.000 0.223 241 G C -0.804 174.064 174.900 -0.053 0.000 1.434 241 G CA -0.252 44.862 45.100 0.024 0.000 1.057 241 G HN 0.738 nan 8.290 nan 0.000 0.570 242 D N -0.374 119.885 120.400 -0.235 0.000 2.506 242 D HA 0.267 4.970 4.640 0.106 0.000 0.234 242 D C 1.389 177.448 176.300 -0.402 0.000 1.143 242 D CA 1.011 54.766 54.000 -0.407 0.000 0.871 242 D CB 1.197 41.631 40.800 -0.611 0.000 1.190 242 D HN 0.394 nan 8.370 nan 0.000 0.459 243 T N -2.384 112.034 114.554 -0.227 0.000 2.964 243 T HA -0.022 4.392 4.350 0.106 0.000 0.250 243 T C 0.487 175.224 174.700 0.062 0.000 0.982 243 T CA -0.256 61.823 62.100 -0.035 0.000 0.959 243 T CB -0.038 68.902 68.868 0.119 0.000 1.141 243 T HN 0.480 nan 8.240 nan 0.000 0.494 244 H N 2.099 121.170 119.070 0.002 0.000 2.527 244 H HA -0.160 4.461 4.556 0.108 0.000 0.321 244 H C 1.562 176.950 175.328 0.099 0.000 1.092 244 H CA 1.059 57.126 56.048 0.030 0.000 1.118 244 H CB -1.843 27.991 29.762 0.119 0.000 1.536 244 H HN 0.956 nan 8.280 nan 0.000 0.407 245 G N 0.881 109.797 108.800 0.194 0.000 2.187 245 G HA2 -0.362 3.662 3.960 0.106 0.000 0.261 245 G HA3 -0.362 3.662 3.960 0.106 0.000 0.261 245 G C 0.483 175.590 174.900 0.345 0.000 1.000 245 G CA 0.608 45.846 45.100 0.230 0.000 0.718 245 G HN 0.630 nan 8.290 nan 0.000 0.519 246 Q N -0.540 119.447 119.800 0.311 0.000 3.181 246 Q HA 0.402 4.806 4.340 0.106 0.000 0.293 246 Q C 1.259 177.427 176.000 0.280 0.000 1.406 246 Q CA -0.732 55.279 55.803 0.346 0.000 1.026 246 Q CB -0.099 28.814 28.738 0.292 0.000 1.630 246 Q HN 0.482 nan 8.270 nan 0.000 0.553 247 F N 0.481 120.518 119.950 0.145 0.000 2.154 247 F HA -0.280 4.310 4.527 0.105 0.000 0.301 247 F C 0.875 176.511 175.800 -0.273 0.000 1.087 247 F CA 1.674 59.605 58.000 -0.115 0.000 1.274 247 F CB 0.129 38.974 39.000 -0.258 0.000 1.009 247 F HN 0.372 nan 8.300 nan 0.000 0.485 248 Y N 0.176 120.379 120.300 -0.161 0.000 2.373 248 Y HA -0.130 4.484 4.550 0.106 0.000 0.293 248 Y C 2.339 178.155 175.900 -0.140 0.000 1.129 248 Y CA 1.237 59.209 58.100 -0.212 0.000 1.226 248 Y CB -0.699 37.718 38.460 -0.072 0.000 1.000 248 Y HN 0.062 nan 8.280 nan 0.000 0.549 249 D N -0.192 120.265 120.400 0.096 0.000 2.149 249 D HA -0.125 4.579 4.640 0.106 0.000 0.201 249 D C 2.183 178.446 176.300 -0.063 0.000 0.972 249 D CA 0.711 54.781 54.000 0.116 0.000 0.835 249 D CB -0.358 40.598 40.800 0.260 0.000 0.966 249 D HN 0.253 nan 8.370 nan 0.000 0.476 250 L N 1.232 122.344 121.223 -0.184 0.000 1.990 250 L HA -0.173 4.230 4.340 0.106 0.000 0.213 250 L C 2.237 178.719 176.870 -0.646 0.000 1.072 250 L CA 1.534 56.133 54.840 -0.401 0.000 0.755 250 L CB -0.737 41.086 42.059 -0.394 0.000 0.889 250 L HN -0.011 nan 8.230 nan 0.000 0.432 251 L N -0.397 120.463 121.223 -0.606 0.000 2.079 251 L HA -0.239 4.164 4.340 0.106 0.000 0.210 251 L C 2.360 179.093 176.870 -0.228 0.000 1.081 251 L CA 1.617 56.219 54.840 -0.396 0.000 0.752 251 L CB -0.878 40.933 42.059 -0.413 0.000 0.896 251 L HN 0.454 nan 8.230 nan 0.000 0.433 252 N N 0.698 119.275 118.700 -0.206 0.000 2.188 252 N HA -0.148 4.656 4.740 0.106 0.000 0.184 252 N C 1.775 177.138 175.510 -0.245 0.000 1.018 252 N CA 1.065 54.035 53.050 -0.133 0.000 0.858 252 N CB -0.078 38.386 38.487 -0.038 0.000 0.989 252 N HN 0.231 nan 8.380 nan 0.000 0.426 253 I N -0.450 119.871 120.570 -0.415 0.000 2.163 253 I HA -0.285 3.948 4.170 0.106 0.000 0.243 253 I C 1.351 177.333 176.117 -0.225 0.000 1.085 253 I CA 1.003 62.004 61.300 -0.499 0.000 1.347 253 I CB -0.365 37.331 38.000 -0.507 0.000 1.044 253 I HN 0.090 nan 8.210 nan 0.000 0.408 254 F N 1.091 120.946 119.950 -0.159 0.000 2.234 254 F HA -0.121 4.468 4.527 0.104 0.000 0.299 254 F C 2.499 178.249 175.800 -0.084 0.000 1.087 254 F CA 0.893 58.821 58.000 -0.120 0.000 1.340 254 F CB -0.968 37.942 39.000 -0.150 0.000 1.031 254 F HN 0.146 nan 8.300 nan 0.000 0.500 255 E N 0.181 120.434 120.200 0.088 0.000 2.072 255 E HA -0.152 4.262 4.350 0.106 0.000 0.191 255 E C 2.322 178.938 176.600 0.026 0.000 0.985 255 E CA 1.004 57.432 56.400 0.046 0.000 0.801 255 E CB -0.361 29.354 29.700 0.025 0.000 0.750 255 E HN 0.358 nan 8.360 nan 0.000 0.452 256 L N 0.526 121.743 121.223 -0.011 0.000 2.109 256 L HA -0.120 4.284 4.340 0.106 0.000 0.207 256 L C 1.999 178.878 176.870 0.016 0.000 1.086 256 L CA 0.930 55.777 54.840 0.011 0.000 0.760 256 L CB -0.078 41.988 42.059 0.011 0.000 0.910 256 L HN 0.096 nan 8.230 nan 0.000 0.437 257 N N -0.640 118.038 118.700 -0.036 0.000 2.171 257 N HA 0.198 5.002 4.740 0.106 0.000 0.212 257 N C 0.077 175.597 175.510 0.017 0.000 1.184 257 N CA 0.654 53.663 53.050 -0.069 0.000 0.888 257 N CB 0.960 39.222 38.487 -0.375 0.000 1.038 257 N HN 0.234 nan 8.380 nan 0.000 0.517 258 G N 0.502 109.341 108.800 0.064 0.000 2.705 258 G HA2 -0.181 3.842 3.960 0.106 0.000 0.686 258 G HA3 -0.181 3.842 3.960 0.106 0.000 0.686 258 G C -0.710 174.232 174.900 0.069 0.000 1.285 258 G CA -0.494 44.637 45.100 0.051 0.000 0.800 258 G HN 0.201 nan 8.290 nan 0.000 0.611 259 L N 2.104 123.277 121.223 -0.085 0.000 2.473 259 L HA 0.282 4.686 4.340 0.106 0.000 0.268 259 L C -1.387 175.289 176.870 -0.322 0.000 1.215 259 L CA -1.426 53.190 54.840 -0.373 0.000 0.823 259 L CB 0.482 42.367 42.059 -0.290 0.000 1.099 259 L HN 0.393 nan 8.230 nan 0.000 0.483 260 P HA 0.065 nan 4.420 nan 0.000 0.267 260 P C -0.813 176.159 177.300 -0.547 0.000 1.200 260 P CA 0.044 62.911 63.100 -0.388 0.000 0.772 260 P CB 0.986 32.254 31.700 -0.720 0.000 0.855 261 S N 0.506 115.823 115.700 -0.639 0.000 2.683 261 S HA 0.257 4.791 4.470 0.106 0.000 0.269 261 S C 0.396 174.554 174.600 -0.736 0.000 1.165 261 S CA -0.685 56.899 58.200 -1.027 0.000 0.840 261 S CB 0.467 63.371 63.200 -0.493 0.000 1.169 261 S HN 0.200 nan 8.310 nan 0.000 0.490 262 E N 0.973 120.754 120.200 -0.698 0.000 2.274 262 E HA 0.052 4.466 4.350 0.106 0.000 0.194 262 E C 1.525 177.839 176.600 -0.478 0.000 0.996 262 E CA 1.423 57.297 56.400 -0.877 0.000 0.840 262 E CB -0.272 29.026 29.700 -0.671 0.000 0.772 262 E HN 0.794 nan 8.360 nan 0.000 0.491 263 T N -2.510 111.870 114.554 -0.290 0.000 3.069 263 T HA 0.147 4.561 4.350 0.106 0.000 0.252 263 T C 0.619 175.226 174.700 -0.156 0.000 1.053 263 T CA -0.287 61.712 62.100 -0.169 0.000 0.964 263 T CB 0.012 68.801 68.868 -0.132 0.000 1.005 263 T HN -0.115 nan 8.240 nan 0.000 0.532 264 N N 2.522 121.115 118.700 -0.178 0.000 2.703 264 N HA 0.351 5.155 4.740 0.106 0.000 0.283 264 N C -3.125 172.336 175.510 -0.082 0.000 1.851 264 N CA -1.838 51.119 53.050 -0.156 0.000 0.826 264 N CB 1.299 39.711 38.487 -0.126 0.000 1.239 264 N HN 0.172 nan 8.380 nan 0.000 0.495 265 P HA 0.170 nan 4.420 nan 0.000 0.272 265 P C -1.020 176.286 177.300 0.010 0.000 1.223 265 P CA 0.148 63.318 63.100 0.117 0.000 0.784 265 P CB 0.882 32.689 31.700 0.179 0.000 0.923 266 Y N -0.001 120.323 120.300 0.039 0.000 2.512 266 Y HA 0.523 5.135 4.550 0.104 0.000 0.348 266 Y C 0.340 176.166 175.900 -0.122 0.000 0.990 266 Y CA -0.687 57.359 58.100 -0.090 0.000 1.033 266 Y CB 1.912 40.329 38.460 -0.072 0.000 1.259 266 Y HN 0.124 nan 8.280 nan 0.000 0.461 267 I N 3.282 123.852 120.570 0.000 0.000 2.436 267 I HA 0.333 4.567 4.170 0.106 0.000 0.289 267 I C -1.404 174.659 176.117 -0.089 0.000 1.010 267 I CA -0.570 60.747 61.300 0.030 0.000 1.098 267 I CB 1.289 39.313 38.000 0.040 0.000 1.266 267 I HN 0.387 nan 8.210 nan 0.000 0.434 268 F N 4.291 124.273 119.950 0.053 0.000 2.402 268 F HA 0.292 4.884 4.527 0.108 0.000 0.355 268 F C 0.745 176.722 175.800 0.295 0.000 1.123 268 F CA -0.607 57.502 58.000 0.181 0.000 1.021 268 F CB 0.981 40.088 39.000 0.177 0.000 1.160 268 F HN 0.386 nan 8.300 nan 0.000 0.451 269 N N 3.177 122.045 118.700 0.279 0.000 3.250 269 N HA 0.362 5.165 4.740 0.106 0.000 0.307 269 N C 0.250 175.810 175.510 0.082 0.000 1.355 269 N CA 0.647 53.799 53.050 0.171 0.000 1.192 269 N CB -0.278 38.277 38.487 0.112 0.000 1.478 269 N HN 0.874 nan 8.380 nan 0.000 0.543 270 G N 1.088 109.753 108.800 -0.225 0.000 2.829 270 G HA2 -0.202 3.821 3.960 0.106 0.000 0.628 270 G HA3 -0.202 3.821 3.960 0.106 0.000 0.628 270 G C -0.678 173.539 174.900 -1.138 0.000 1.412 270 G CA -0.347 44.177 45.100 -0.960 0.000 0.864 270 G HN 0.489 nan 8.290 nan 0.000 0.544 271 D N -1.317 118.296 120.400 -1.311 0.000 2.746 271 D HA -0.150 4.554 4.640 0.106 0.000 0.241 271 D C 0.996 176.778 176.300 -0.863 0.000 1.140 271 D CA 1.585 54.979 54.000 -1.010 0.000 0.707 271 D CB -1.187 39.091 40.800 -0.870 0.000 1.034 271 D HN 0.595 nan 8.370 nan 0.000 0.423 272 F N -0.923 118.768 119.950 -0.431 0.000 2.367 272 F HA 0.069 4.658 4.527 0.103 0.000 0.298 272 F C 1.801 177.427 175.800 -0.291 0.000 1.094 272 F CA 0.411 58.213 58.000 -0.330 0.000 1.409 272 F CB -0.306 38.492 39.000 -0.338 0.000 1.064 272 F HN 0.164 nan 8.300 nan 0.000 0.528 273 V N -3.669 116.126 119.914 -0.198 0.000 3.158 273 V HA 0.663 4.847 4.120 0.106 0.000 0.315 273 V C -0.884 175.255 176.094 0.074 0.000 1.148 273 V CA -1.294 60.906 62.300 -0.167 0.000 1.042 273 V CB 1.777 33.209 31.823 -0.650 0.000 1.101 273 V HN 0.109 nan 8.190 nan 0.000 0.448 274 D N 0.270 120.782 120.400 0.186 0.000 10.737 274 D HA -0.093 4.611 4.640 0.106 0.000 0.342 274 D C 0.834 177.230 176.300 0.159 0.000 3.138 274 D CA 0.770 54.929 54.000 0.265 0.000 2.684 274 D CB -0.174 40.847 40.800 0.368 0.000 1.221 274 D HN 1.048 nan 8.370 nan 0.000 0.944 275 R N -1.221 119.347 120.500 0.113 0.000 1.706 275 R HA -0.226 4.178 4.340 0.106 0.000 0.091 275 R C 1.124 177.434 176.300 0.017 0.000 0.932 275 R CA 2.194 58.300 56.100 0.010 0.000 1.944 275 R CB -1.790 28.386 30.300 -0.207 0.000 0.506 275 R HN 0.638 nan 8.270 nan 0.000 0.707 276 G N 0.091 108.936 108.800 0.074 0.000 2.442 276 G HA2 0.306 4.330 3.960 0.106 0.000 0.249 276 G HA3 0.306 4.330 3.960 0.106 0.000 0.249 276 G C 0.439 175.351 174.900 0.020 0.000 1.263 276 G CA 0.131 45.275 45.100 0.074 0.000 0.846 276 G HN 0.244 nan 8.290 nan 0.000 0.555 277 S N 0.571 116.156 115.700 -0.191 0.000 2.634 277 S HA 0.151 4.685 4.470 0.106 0.000 0.221 277 S C 0.002 174.255 174.600 -0.579 0.000 0.952 277 S CA -0.114 57.913 58.200 -0.289 0.000 0.930 277 S CB -0.104 62.872 63.200 -0.373 0.000 0.780 277 S HN 0.524 nan 8.310 nan 0.000 0.498 278 F N 0.617 120.640 119.950 0.121 0.000 2.928 278 F HA 0.398 4.988 4.527 0.105 0.000 0.337 278 F C 1.510 177.322 175.800 0.020 0.000 1.259 278 F CA -0.519 57.512 58.000 0.052 0.000 1.267 278 F CB -0.198 38.877 39.000 0.125 0.000 0.986 278 F HN -0.037 nan 8.300 nan 0.000 0.507 279 S N -0.095 115.686 115.700 0.136 0.000 2.383 279 S HA -0.117 4.417 4.470 0.106 0.000 0.227 279 S C 2.289 176.964 174.600 0.124 0.000 1.026 279 S CA 1.039 59.324 58.200 0.142 0.000 0.981 279 S CB -0.122 63.213 63.200 0.225 0.000 0.818 279 S HN 0.322 nan 8.310 nan 0.000 0.472 280 V N 1.762 121.751 119.914 0.125 0.000 2.407 280 V HA -0.179 4.005 4.120 0.106 0.000 0.248 280 V C 2.294 178.355 176.094 -0.055 0.000 1.055 280 V CA 1.769 64.144 62.300 0.125 0.000 1.049 280 V CB -0.705 31.158 31.823 0.067 0.000 0.662 280 V HN 0.381 nan 8.190 nan 0.000 0.455 281 E N -0.110 119.873 120.200 -0.362 0.000 2.047 281 E HA -0.149 4.265 4.350 0.106 0.000 0.191 281 E C 2.165 178.628 176.600 -0.229 0.000 0.987 281 E CA 1.224 57.089 56.400 -0.892 0.000 0.799 281 E CB -0.542 28.281 29.700 -1.462 0.000 0.752 281 E HN 0.391 nan 8.360 nan 0.000 0.449 282 V N 1.204 121.139 119.914 0.036 0.000 2.255 282 V HA -0.247 3.936 4.120 0.106 0.000 0.247 282 V C 2.231 178.334 176.094 0.014 0.000 1.051 282 V CA 1.764 64.161 62.300 0.162 0.000 1.018 282 V CB -0.376 31.526 31.823 0.131 0.000 0.641 282 V HN 0.334 nan 8.190 nan 0.000 0.445 283 I N -0.830 119.711 120.570 -0.047 0.000 2.353 283 I HA -0.166 4.068 4.170 0.106 0.000 0.248 283 I C 2.153 178.193 176.117 -0.129 0.000 1.119 283 I CA 1.497 62.661 61.300 -0.226 0.000 1.417 283 I CB 0.091 37.973 38.000 -0.197 0.000 1.078 283 I HN 0.276 nan 8.210 nan 0.000 0.421 284 L N -0.016 121.320 121.223 0.189 0.000 2.156 284 L HA -0.159 4.245 4.340 0.106 0.000 0.208 284 L C 2.433 179.471 176.870 0.280 0.000 1.095 284 L CA 1.194 56.245 54.840 0.353 0.000 0.770 284 L CB -0.641 41.718 42.059 0.502 0.000 0.914 284 L HN 0.197 nan 8.230 nan 0.000 0.439 285 T N 0.352 115.072 114.554 0.277 0.000 2.708 285 T HA -0.154 4.260 4.350 0.106 0.000 0.266 285 T C 1.973 176.771 174.700 0.164 0.000 1.037 285 T CA 1.171 63.410 62.100 0.232 0.000 1.146 285 T CB -0.235 68.901 68.868 0.446 0.000 0.865 285 T HN 0.174 nan 8.240 nan 0.000 0.435 286 L N -0.130 121.154 121.223 0.102 0.000 2.013 286 L HA -0.113 4.291 4.340 0.106 0.000 0.212 286 L C 2.463 179.475 176.870 0.237 0.000 1.073 286 L CA 1.400 56.294 54.840 0.090 0.000 0.753 286 L CB -0.640 41.230 42.059 -0.315 0.000 0.890 286 L HN 0.204 nan 8.230 nan 0.000 0.432 287 F N 0.464 120.467 119.950 0.088 0.000 2.186 287 F HA -0.041 4.547 4.527 0.103 0.000 0.299 287 F C 2.499 178.302 175.800 0.005 0.000 1.090 287 F CA 0.863 58.911 58.000 0.081 0.000 1.307 287 F CB -1.576 37.489 39.000 0.107 0.000 1.019 287 F HN 0.009 nan 8.300 nan 0.000 0.489 288 G N -0.631 108.261 108.800 0.153 0.000 2.446 288 G HA2 -0.284 3.740 3.960 0.106 0.000 0.217 288 G HA3 -0.284 3.740 3.960 0.106 0.000 0.217 288 G C 1.631 176.389 174.900 -0.236 0.000 1.168 288 G CA 0.643 45.703 45.100 -0.068 0.000 0.771 288 G HN 0.244 nan 8.290 nan 0.000 0.551 289 F N 0.984 120.778 119.950 -0.260 0.000 2.259 289 F HA 0.124 4.715 4.527 0.107 0.000 0.298 289 F C 2.478 178.045 175.800 -0.388 0.000 1.088 289 F CA 1.177 58.825 58.000 -0.587 0.000 1.358 289 F CB -0.161 37.997 39.000 -1.403 0.000 1.040 289 F HN 0.061 nan 8.300 nan 0.000 0.505 290 K N 0.917 121.385 120.400 0.114 0.000 2.063 290 K HA -0.145 4.239 4.320 0.106 0.000 0.208 290 K C 1.879 178.548 176.600 0.115 0.000 1.048 290 K CA 1.554 58.018 56.287 0.295 0.000 0.928 290 K CB -0.649 32.061 32.500 0.351 0.000 0.713 290 K HN 0.275 nan 8.250 nan 0.000 0.442 291 L N -0.058 121.172 121.223 0.012 0.000 2.109 291 L HA -0.092 4.312 4.340 0.106 0.000 0.207 291 L C 2.217 179.012 176.870 -0.125 0.000 1.086 291 L CA 0.444 55.243 54.840 -0.068 0.000 0.760 291 L CB -0.388 41.600 42.059 -0.118 0.000 0.910 291 L HN 0.209 nan 8.230 nan 0.000 0.437 292 L N -0.972 120.126 121.223 -0.209 0.000 2.109 292 L HA -0.118 4.286 4.340 0.106 0.000 0.207 292 L C 0.247 176.842 176.870 -0.458 0.000 1.086 292 L CA 1.723 56.309 54.840 -0.424 0.000 0.760 292 L CB -0.163 41.513 42.059 -0.638 0.000 0.910 292 L HN 0.119 nan 8.230 nan 0.000 0.437 293 Y N -0.082 120.266 120.300 0.080 0.000 2.562 293 Y HA 0.384 4.997 4.550 0.105 0.000 0.363 293 Y C -1.705 174.291 175.900 0.160 0.000 0.991 293 Y CA -2.680 55.506 58.100 0.144 0.000 1.121 293 Y CB -0.127 38.440 38.460 0.178 0.000 1.159 293 Y HN 0.104 nan 8.280 nan 0.000 0.651 294 P HA -0.120 nan 4.420 nan 0.000 0.222 294 P C 0.364 177.707 177.300 0.072 0.000 1.147 294 P CA 1.535 64.712 63.100 0.128 0.000 0.790 294 P CB 0.591 32.334 31.700 0.072 0.000 0.780 295 D N -1.760 118.693 120.400 0.089 0.000 2.350 295 D HA -0.007 4.697 4.640 0.106 0.000 0.213 295 D C 0.719 176.802 176.300 -0.363 0.000 1.031 295 D CA 0.649 54.602 54.000 -0.079 0.000 0.861 295 D CB -0.138 40.605 40.800 -0.094 0.000 0.926 295 D HN 0.420 nan 8.370 nan 0.000 0.520 296 H N -1.458 117.609 119.070 -0.006 0.000 3.078 296 H HA 0.263 4.884 4.556 0.109 0.000 0.263 296 H C -0.955 174.381 175.328 0.013 0.000 1.177 296 H CA -0.237 55.821 56.048 0.017 0.000 1.128 296 H CB 0.648 30.442 29.762 0.054 0.000 1.623 296 H HN -0.095 nan 8.280 nan 0.000 0.592 297 F N 1.534 121.348 119.950 -0.227 0.000 2.659 297 F HA 0.348 4.945 4.527 0.116 0.000 0.342 297 F C -1.164 174.529 175.800 -0.177 0.000 1.168 297 F CA -0.665 57.317 58.000 -0.031 0.000 1.003 297 F CB 0.706 39.821 39.000 0.192 0.000 1.267 297 F HN 0.065 nan 8.300 nan 0.000 0.463 298 H N 5.696 124.757 119.070 -0.015 0.000 2.489 298 H HA 0.663 5.292 4.556 0.121 0.000 0.343 298 H C -0.990 174.392 175.328 0.090 0.000 1.086 298 H CA -0.712 55.384 56.048 0.080 0.000 1.198 298 H CB 1.828 31.629 29.762 0.064 0.000 1.490 298 H HN 0.457 nan 8.280 nan 0.000 0.504 299 L N 4.453 125.860 121.223 0.307 0.000 2.356 299 L HA 0.426 4.830 4.340 0.106 0.000 0.277 299 L C -0.860 176.251 176.870 0.402 0.000 0.996 299 L CA -0.548 54.515 54.840 0.372 0.000 0.822 299 L CB 1.509 43.749 42.059 0.302 0.000 1.256 299 L HN 0.388 nan 8.230 nan 0.000 0.413 300 L N 3.029 124.497 121.223 0.408 0.000 2.325 300 L HA 0.546 4.949 4.340 0.106 0.000 0.278 300 L C 0.273 177.226 176.870 0.139 0.000 1.023 300 L CA -0.708 54.275 54.840 0.238 0.000 0.811 300 L CB 1.921 44.073 42.059 0.155 0.000 1.249 300 L HN 0.592 nan 8.230 nan 0.000 0.431 301 R N 0.720 121.256 120.500 0.060 0.000 2.537 301 R HA 0.345 4.749 4.340 0.106 0.000 0.280 301 R C 0.071 176.184 176.300 -0.312 0.000 1.058 301 R CA 0.115 56.150 56.100 -0.108 0.000 1.057 301 R CB 0.851 31.132 30.300 -0.032 0.000 0.973 301 R HN 0.850 nan 8.270 nan 0.000 0.438 302 G N 1.259 109.688 108.800 -0.617 0.000 2.552 302 G HA2 0.038 4.062 3.960 0.106 0.000 0.324 302 G HA3 0.038 4.062 3.960 0.106 0.000 0.324 302 G C 0.386 174.866 174.900 -0.701 0.000 1.217 302 G CA -0.705 43.808 45.100 -0.979 0.000 0.989 302 G HN 0.812 nan 8.290 nan 0.000 0.490 303 N N -0.941 117.290 118.700 -0.783 0.000 2.459 303 N HA -0.122 4.682 4.740 0.106 0.000 0.181 303 N C 0.937 176.149 175.510 -0.496 0.000 1.046 303 N CA 0.910 53.545 53.050 -0.693 0.000 0.904 303 N CB -0.217 37.419 38.487 -1.418 0.000 0.964 303 N HN 0.606 nan 8.380 nan 0.000 0.444 304 H N -0.023 118.791 119.070 -0.427 0.000 2.539 304 H HA 0.167 4.786 4.556 0.104 0.000 0.267 304 H C -0.034 175.131 175.328 -0.271 0.000 0.982 304 H CA 0.186 56.102 56.048 -0.219 0.000 1.146 304 H CB 0.519 30.197 29.762 -0.140 0.000 1.382 304 H HN 0.273 nan 8.280 nan 0.000 0.577 305 E N 1.310 121.289 120.200 -0.368 0.000 2.364 305 E HA 0.069 4.483 4.350 0.106 0.000 0.270 305 E C -0.048 176.539 176.600 -0.022 0.000 1.398 305 E CA -0.254 55.820 56.400 -0.544 0.000 1.721 305 E CB 0.340 29.511 29.700 -0.881 0.000 1.525 305 E HN 0.334 nan 8.360 nan 0.000 0.446 306 T N -3.766 110.879 114.554 0.151 0.000 2.883 306 T HA 0.261 4.674 4.350 0.106 0.000 0.301 306 T C 0.381 175.284 174.700 0.338 0.000 1.158 306 T CA -0.914 61.329 62.100 0.238 0.000 1.007 306 T CB 1.669 70.631 68.868 0.157 0.000 1.186 306 T HN -0.249 nan 8.240 nan 0.000 0.499 307 D N 1.184 121.781 120.400 0.328 0.000 2.097 307 D HA -0.105 4.599 4.640 0.106 0.000 0.195 307 D C 1.778 178.247 176.300 0.280 0.000 0.989 307 D CA 1.284 55.501 54.000 0.362 0.000 0.827 307 D CB -0.274 40.698 40.800 0.287 0.000 0.966 307 D HN 0.527 nan 8.370 nan 0.000 0.456 308 N N 0.012 118.846 118.700 0.222 0.000 2.149 308 N HA -0.112 4.692 4.740 0.106 0.000 0.188 308 N C 1.721 177.360 175.510 0.215 0.000 1.019 308 N CA 0.865 54.027 53.050 0.187 0.000 0.857 308 N CB -0.155 38.435 38.487 0.172 0.000 0.997 308 N HN 0.193 nan 8.380 nan 0.000 0.426 309 M N 0.343 120.091 119.600 0.246 0.000 2.160 309 M HA 0.027 4.571 4.480 0.106 0.000 0.264 309 M C 1.580 178.113 176.300 0.388 0.000 1.073 309 M CA 0.887 56.369 55.300 0.304 0.000 1.142 309 M CB -1.332 31.259 32.600 -0.016 0.000 1.358 309 M HN 0.193 nan 8.290 nan 0.000 0.422 310 N N 0.223 119.143 118.700 0.366 0.000 2.149 310 N HA -0.242 4.562 4.740 0.106 0.000 0.188 310 N C 1.774 177.401 175.510 0.196 0.000 1.019 310 N CA 1.061 54.352 53.050 0.402 0.000 0.857 310 N CB -0.160 38.676 38.487 0.581 0.000 0.997 310 N HN 0.465 nan 8.380 nan 0.000 0.426 311 Q N 1.024 120.902 119.800 0.130 0.000 2.170 311 Q HA -0.134 4.270 4.340 0.106 0.000 0.203 311 Q C 1.982 177.977 176.000 -0.008 0.000 0.976 311 Q CA 1.165 56.974 55.803 0.010 0.000 0.858 311 Q CB 0.090 28.848 28.738 0.033 0.000 0.907 311 Q HN 0.615 nan 8.270 nan 0.000 0.433 312 I N -3.369 117.199 120.570 -0.003 0.000 3.790 312 I HA 0.033 4.267 4.170 0.106 0.000 0.305 312 I C 0.520 176.482 176.117 -0.259 0.000 1.253 312 I CA 0.061 61.255 61.300 -0.177 0.000 1.355 312 I CB 0.307 38.122 38.000 -0.308 0.000 1.137 312 I HN -0.028 nan 8.210 nan 0.000 0.435 313 Y N 1.837 122.225 120.300 0.148 0.000 2.468 313 Y HA 0.519 5.134 4.550 0.109 0.000 0.268 313 Y C 1.714 177.706 175.900 0.154 0.000 1.177 313 Y CA 0.358 58.556 58.100 0.163 0.000 1.265 313 Y CB 0.940 39.562 38.460 0.269 0.000 1.103 313 Y HN 0.417 nan 8.280 nan 0.000 0.522 314 G N -1.003 107.943 108.800 0.243 0.000 2.905 314 G HA2 -0.305 3.718 3.960 0.106 0.000 0.196 314 G HA3 -0.305 3.718 3.960 0.106 0.000 0.196 314 G C 0.937 175.959 174.900 0.204 0.000 1.044 314 G CA 0.140 45.370 45.100 0.216 0.000 0.778 314 G HN 0.232 nan 8.290 nan 0.000 0.474 315 F N 2.123 122.128 119.950 0.093 0.000 2.206 315 F HA 0.260 4.853 4.527 0.110 0.000 0.298 315 F C 2.239 178.008 175.800 -0.052 0.000 1.090 315 F CA 2.208 60.232 58.000 0.040 0.000 1.323 315 F CB -0.028 39.063 39.000 0.151 0.000 1.028 315 F HN 0.371 nan 8.300 nan 0.000 0.492 316 E N -0.206 119.867 120.200 -0.211 0.000 2.051 316 E HA -0.148 4.266 4.350 0.106 0.000 0.192 316 E C 2.519 178.864 176.600 -0.424 0.000 0.991 316 E CA 1.243 57.239 56.400 -0.673 0.000 0.799 316 E CB -0.787 28.476 29.700 -0.728 0.000 0.748 316 E HN 0.468 nan 8.360 nan 0.000 0.449 317 G N 0.896 109.568 108.800 -0.214 0.000 2.469 317 G HA2 -0.362 3.662 3.960 0.106 0.000 0.219 317 G HA3 -0.362 3.662 3.960 0.106 0.000 0.219 317 G C 1.447 176.221 174.900 -0.210 0.000 1.150 317 G CA 1.065 46.100 45.100 -0.109 0.000 0.763 317 G HN 0.398 nan 8.290 nan 0.000 0.561 318 E N -0.276 119.699 120.200 -0.375 0.000 2.047 318 E HA -0.094 4.320 4.350 0.106 0.000 0.191 318 E C 2.712 178.971 176.600 -0.568 0.000 0.987 318 E CA 1.109 57.014 56.400 -0.824 0.000 0.799 318 E CB -0.067 29.237 29.700 -0.660 0.000 0.752 318 E HN 0.267 nan 8.360 nan 0.000 0.449 319 V N 1.364 120.982 119.914 -0.493 0.000 2.358 319 V HA -0.234 3.949 4.120 0.106 0.000 0.246 319 V C 2.174 178.211 176.094 -0.095 0.000 1.047 319 V CA 1.902 64.037 62.300 -0.274 0.000 1.035 319 V CB -0.378 31.251 31.823 -0.324 0.000 0.658 319 V HN 0.221 nan 8.190 nan 0.000 0.452 320 K N 0.356 120.677 120.400 -0.131 0.000 2.209 320 K HA -0.068 4.315 4.320 0.106 0.000 0.204 320 K C 2.195 178.767 176.600 -0.047 0.000 1.048 320 K CA 1.337 57.596 56.287 -0.047 0.000 0.940 320 K CB -0.308 32.156 32.500 -0.060 0.000 0.729 320 K HN 0.489 nan 8.250 nan 0.000 0.451 321 A N 1.507 124.262 122.820 -0.107 0.000 1.970 321 A HA -0.100 4.284 4.320 0.106 0.000 0.216 321 A C 1.771 179.288 177.584 -0.111 0.000 1.170 321 A CA 1.165 53.163 52.037 -0.066 0.000 0.645 321 A CB -0.013 18.988 19.000 0.002 0.000 0.816 321 A HN 0.136 nan 8.150 nan 0.000 0.447 322 K N -2.436 117.832 120.400 -0.220 0.000 2.168 322 K HA 0.155 4.538 4.320 0.106 0.000 0.201 322 K C 0.627 176.984 176.600 -0.406 0.000 1.049 322 K CA 0.816 56.889 56.287 -0.357 0.000 0.974 322 K CB 0.007 32.207 32.500 -0.501 0.000 0.792 322 K HN 0.526 nan 8.250 nan 0.000 0.463 323 Y N 0.019 120.323 120.300 0.005 0.000 2.443 323 Y HA 0.185 4.798 4.550 0.106 0.000 0.140 323 Y C 0.689 176.608 175.900 0.031 0.000 1.476 323 Y CA -0.423 57.703 58.100 0.043 0.000 1.595 323 Y CB 0.120 38.639 38.460 0.099 0.000 1.111 323 Y HN -0.109 nan 8.280 nan 0.000 0.340 324 T N -2.629 112.077 114.554 0.253 0.000 2.816 324 T HA 0.625 5.038 4.350 0.106 0.000 0.299 324 T C 0.566 175.360 174.700 0.157 0.000 1.230 324 T CA -0.319 61.870 62.100 0.149 0.000 1.007 324 T CB 1.404 70.342 68.868 0.116 0.000 1.289 324 T HN 0.528 nan 8.240 nan 0.000 0.508 325 A N 0.374 123.268 122.820 0.123 0.000 1.940 325 A HA -0.106 4.277 4.320 0.106 0.000 0.219 325 A C 2.175 179.859 177.584 0.167 0.000 1.176 325 A CA 2.066 54.196 52.037 0.155 0.000 0.631 325 A CB -1.203 17.861 19.000 0.106 0.000 0.814 325 A HN 0.804 nan 8.150 nan 0.000 0.446 326 Q N -1.501 118.366 119.800 0.111 0.000 2.084 326 Q HA -0.155 4.249 4.340 0.106 0.000 0.202 326 Q C 2.049 178.095 176.000 0.076 0.000 0.978 326 Q CA 1.889 57.739 55.803 0.079 0.000 0.844 326 Q CB -0.520 28.248 28.738 0.050 0.000 0.898 326 Q HN 0.675 nan 8.270 nan 0.000 0.426 327 M N -0.914 118.747 119.600 0.101 0.000 2.117 327 M HA -0.181 4.363 4.480 0.106 0.000 0.262 327 M C 1.789 178.186 176.300 0.161 0.000 1.065 327 M CA 1.500 56.847 55.300 0.078 0.000 1.114 327 M CB -0.565 32.097 32.600 0.103 0.000 1.361 327 M HN 0.308 nan 8.290 nan 0.000 0.408 328 Y N 0.997 121.394 120.300 0.162 0.000 2.114 328 Y HA -0.278 4.336 4.550 0.106 0.000 0.282 328 Y C 1.927 177.910 175.900 0.139 0.000 1.165 328 Y CA 2.531 60.720 58.100 0.150 0.000 1.148 328 Y CB -0.562 37.910 38.460 0.021 0.000 0.972 328 Y HN 0.435 nan 8.280 nan 0.000 0.504 329 E N -0.539 119.588 120.200 -0.123 0.000 2.118 329 E HA -0.229 4.185 4.350 0.106 0.000 0.195 329 E C 2.043 178.536 176.600 -0.178 0.000 0.992 329 E CA 1.246 57.555 56.400 -0.151 0.000 0.804 329 E CB -0.380 29.318 29.700 -0.003 0.000 0.741 329 E HN 0.399 nan 8.360 nan 0.000 0.458 330 L N 0.111 121.249 121.223 -0.141 0.000 2.056 330 L HA -0.120 4.283 4.340 0.106 0.000 0.207 330 L C 1.865 178.585 176.870 -0.250 0.000 1.078 330 L CA 1.592 56.325 54.840 -0.178 0.000 0.749 330 L CB -0.523 41.416 42.059 -0.199 0.000 0.901 330 L HN 0.018 nan 8.230 nan 0.000 0.433 331 F N -0.584 119.181 119.950 -0.310 0.000 2.126 331 F HA -0.250 4.340 4.527 0.104 0.000 0.299 331 F C 2.997 178.373 175.800 -0.706 0.000 1.096 331 F CA 1.874 59.592 58.000 -0.471 0.000 1.255 331 F CB -1.099 37.673 39.000 -0.379 0.000 0.997 331 F HN 0.217 nan 8.300 nan 0.000 0.479 332 S N -0.254 115.211 115.700 -0.391 0.000 2.356 332 S HA -0.213 4.320 4.470 0.106 0.000 0.223 332 S C 1.977 176.552 174.600 -0.042 0.000 1.032 332 S CA 1.716 59.788 58.200 -0.213 0.000 1.005 332 S CB -0.353 62.695 63.200 -0.255 0.000 0.867 332 S HN 0.490 nan 8.310 nan 0.000 0.449 333 E N 0.023 120.184 120.200 -0.066 0.000 2.110 333 E HA -0.095 4.319 4.350 0.106 0.000 0.193 333 E C 2.121 178.778 176.600 0.096 0.000 0.988 333 E CA 1.398 57.803 56.400 0.009 0.000 0.804 333 E CB -0.169 29.538 29.700 0.011 0.000 0.745 333 E HN 0.406 nan 8.360 nan 0.000 0.458 334 V N 0.768 120.717 119.914 0.059 0.000 2.379 334 V HA -0.207 3.977 4.120 0.106 0.000 0.245 334 V C 1.906 178.231 176.094 0.385 0.000 1.044 334 V CA 1.354 63.744 62.300 0.151 0.000 1.036 334 V CB -0.473 31.321 31.823 -0.048 0.000 0.664 334 V HN 0.187 nan 8.190 nan 0.000 0.453 335 F N 0.981 121.099 119.950 0.280 0.000 2.161 335 F HA -0.129 4.464 4.527 0.111 0.000 0.300 335 F C 2.444 178.333 175.800 0.149 0.000 1.089 335 F CA 0.973 59.140 58.000 0.279 0.000 1.282 335 F CB -1.093 38.060 39.000 0.256 0.000 1.010 335 F HN 0.300 nan 8.300 nan 0.000 0.485 336 E N -1.689 118.643 120.200 0.221 0.000 2.209 336 E HA -0.255 4.159 4.350 0.106 0.000 0.196 336 E C 1.738 178.222 176.600 -0.194 0.000 0.993 336 E CA 1.406 57.766 56.400 -0.067 0.000 0.819 336 E CB -0.417 29.133 29.700 -0.250 0.000 0.745 336 E HN 0.543 nan 8.360 nan 0.000 0.477 337 W N 0.719 122.110 121.300 0.151 0.000 3.197 337 W HA 0.197 4.917 4.660 0.101 0.000 0.274 337 W C 0.206 176.809 176.519 0.141 0.000 1.297 337 W CA -0.725 56.688 57.345 0.113 0.000 1.662 337 W CB 0.320 29.819 29.460 0.064 0.000 1.106 337 W HN -0.107 nan 8.180 nan 0.000 0.663 338 L N 2.922 124.366 121.223 0.368 0.000 2.540 338 L HA 0.034 4.438 4.340 0.106 0.000 0.276 338 L C -1.730 175.286 176.870 0.243 0.000 1.212 338 L CA -1.568 53.466 54.840 0.323 0.000 0.893 338 L CB -0.060 42.196 42.059 0.327 0.000 1.138 338 L HN -0.416 nan 8.230 nan 0.000 0.491 339 P HA -0.015 nan 4.420 nan 0.000 0.269 339 P C 0.457 177.841 177.300 0.141 0.000 1.217 339 P CA -0.007 63.202 63.100 0.182 0.000 0.783 339 P CB 0.560 32.364 31.700 0.174 0.000 0.898 340 L N -0.139 121.154 121.223 0.116 0.000 2.513 340 L HA 0.400 4.803 4.340 0.106 0.000 0.222 340 L C 0.906 177.824 176.870 0.080 0.000 1.096 340 L CA 0.354 55.247 54.840 0.087 0.000 0.857 340 L CB -0.081 42.033 42.059 0.091 0.000 1.026 340 L HN 0.407 nan 8.230 nan 0.000 0.469 341 A N -0.205 122.668 122.820 0.088 0.000 2.601 341 A HA 0.609 4.992 4.320 0.106 0.000 0.291 341 A C -1.601 176.019 177.584 0.059 0.000 1.075 341 A CA -0.402 51.678 52.037 0.072 0.000 0.671 341 A CB 1.670 20.721 19.000 0.086 0.000 1.277 341 A HN 0.016 nan 8.150 nan 0.000 0.417 342 Q N -0.218 119.601 119.800 0.030 0.000 2.331 342 Q HA 0.593 4.996 4.340 0.106 0.000 0.272 342 Q C -1.706 174.280 176.000 -0.024 0.000 1.062 342 Q CA -0.519 55.278 55.803 -0.010 0.000 0.806 342 Q CB 2.314 31.021 28.738 -0.053 0.000 1.312 342 Q HN 1.140 nan 8.270 nan 0.000 0.431 343 C N 5.596 124.876 119.300 -0.035 0.000 2.369 343 C HA 0.690 5.214 4.460 0.106 0.000 0.322 343 C C -0.834 174.117 174.990 -0.065 0.000 1.258 343 C CA -0.474 58.520 59.018 -0.039 0.000 1.487 343 C CB -0.066 27.668 27.740 -0.010 0.000 2.165 343 C HN 0.838 nan 8.230 nan 0.000 0.483 344 I N 6.665 127.187 120.570 -0.080 0.000 2.378 344 I HA 0.368 4.602 4.170 0.106 0.000 0.291 344 I C 0.240 176.320 176.117 -0.061 0.000 0.992 344 I CA -0.209 61.044 61.300 -0.079 0.000 1.154 344 I CB 1.261 39.208 38.000 -0.089 0.000 1.315 344 I HN 0.737 nan 8.210 nan 0.000 0.448 345 N N 4.240 122.913 118.700 -0.045 0.000 2.708 345 N HA -0.203 4.600 4.740 0.106 0.000 0.251 345 N C 1.057 176.550 175.510 -0.029 0.000 1.123 345 N CA 1.412 54.443 53.050 -0.031 0.000 0.739 345 N CB -1.204 37.269 38.487 -0.024 0.000 1.113 345 N HN 1.145 nan 8.380 nan 0.000 0.561 346 G N -1.059 107.720 108.800 -0.034 0.000 2.212 346 G HA2 -0.394 3.630 3.960 0.106 0.000 0.267 346 G HA3 -0.394 3.630 3.960 0.106 0.000 0.267 346 G C 1.018 175.898 174.900 -0.035 0.000 1.002 346 G CA 1.334 46.415 45.100 -0.032 0.000 0.729 346 G HN 0.442 nan 8.290 nan 0.000 0.517 347 K N -1.426 118.946 120.400 -0.047 0.000 2.436 347 K HA 0.367 4.751 4.320 0.106 0.000 0.198 347 K C 0.600 177.129 176.600 -0.118 0.000 1.174 347 K CA 0.499 56.757 56.287 -0.049 0.000 0.951 347 K CB 1.112 33.599 32.500 -0.022 0.000 1.040 347 K HN 0.354 nan 8.250 nan 0.000 0.536 348 V N 2.519 122.328 119.914 -0.176 0.000 2.531 348 V HA 0.369 4.553 4.120 0.106 0.000 0.301 348 V C -1.077 174.908 176.094 -0.181 0.000 1.034 348 V CA -1.090 61.007 62.300 -0.338 0.000 0.865 348 V CB 2.085 33.605 31.823 -0.506 0.000 0.995 348 V HN 0.004 nan 8.190 nan 0.000 0.424 349 L N 6.536 127.685 121.223 -0.123 0.000 2.322 349 L HA 0.710 5.114 4.340 0.106 0.000 0.281 349 L C -0.701 176.148 176.870 -0.035 0.000 1.014 349 L CA 0.089 54.918 54.840 -0.018 0.000 0.815 349 L CB 1.367 43.492 42.059 0.111 0.000 1.247 349 L HN 0.563 nan 8.230 nan 0.000 0.421 350 I N 7.020 127.578 120.570 -0.020 0.000 2.406 350 I HA 0.528 4.762 4.170 0.106 0.000 0.290 350 I C -0.228 175.894 176.117 0.007 0.000 0.999 350 I CA -0.494 60.801 61.300 -0.009 0.000 1.124 350 I CB 1.608 39.601 38.000 -0.011 0.000 1.289 350 I HN 0.624 nan 8.210 nan 0.000 0.441 351 M N 3.922 123.518 119.600 -0.007 0.000 2.618 351 M HA 0.406 4.950 4.480 0.106 0.000 0.281 351 M C 0.060 176.347 176.300 -0.022 0.000 1.267 351 M CA -0.581 54.711 55.300 -0.013 0.000 0.845 351 M CB 1.452 34.015 32.600 -0.062 0.000 1.732 351 M HN 0.599 nan 8.290 nan 0.000 0.461 352 H N 1.493 120.494 119.070 -0.114 0.000 2.299 352 H HA 0.196 4.813 4.556 0.103 0.000 0.302 352 H C 1.401 176.631 175.328 -0.164 0.000 1.078 352 H CA 3.300 59.257 56.048 -0.151 0.000 1.323 352 H CB 0.036 29.649 29.762 -0.249 0.000 1.381 352 H HN 0.871 nan 8.280 nan 0.000 0.498 353 G N -1.707 106.896 108.800 -0.328 0.000 2.726 353 G HA2 0.452 4.476 3.960 0.106 0.000 0.221 353 G HA3 0.452 4.476 3.960 0.106 0.000 0.221 353 G C 0.500 175.329 174.900 -0.118 0.000 1.327 353 G CA 0.407 45.275 45.100 -0.387 0.000 0.884 353 G HN 0.804 nan 8.290 nan 0.000 0.581 354 G N -1.400 107.293 108.800 -0.178 0.000 2.393 354 G HA2 0.407 4.431 3.960 0.106 0.000 0.264 354 G HA3 0.407 4.431 3.960 0.106 0.000 0.264 354 G C -0.937 173.521 174.900 -0.737 0.000 1.221 354 G CA -0.595 44.365 45.100 -0.232 0.000 0.912 354 G HN 0.339 nan 8.290 nan 0.000 0.483 355 L N -0.671 119.793 121.223 -1.266 0.000 2.770 355 L HA 0.682 5.086 4.340 0.106 0.000 0.229 355 L C -0.270 175.849 176.870 -1.251 0.000 1.173 355 L CA -0.733 53.192 54.840 -1.526 0.000 0.871 355 L CB 0.465 41.665 42.059 -1.432 0.000 1.682 355 L HN 0.377 nan 8.230 nan 0.000 0.523 356 F N -1.448 118.227 119.950 -0.459 0.000 2.470 356 F HA 0.260 4.827 4.527 0.065 0.000 0.329 356 F C 1.224 176.973 175.800 -0.085 0.000 1.072 356 F CA -0.451 57.433 58.000 -0.194 0.000 0.989 356 F CB 1.540 40.464 39.000 -0.127 0.000 1.193 356 F HN 0.245 nan 8.300 nan 0.000 0.481 357 S N -0.340 115.451 115.700 0.152 0.000 2.555 357 S HA 0.015 4.549 4.470 0.106 0.000 0.230 357 S C 0.129 174.799 174.600 0.117 0.000 0.978 357 S CA 0.478 58.748 58.200 0.117 0.000 0.934 357 S CB -0.377 62.882 63.200 0.097 0.000 0.766 357 S HN 0.499 nan 8.310 nan 0.000 0.533 358 E N 1.186 121.473 120.200 0.145 0.000 2.312 358 E HA 0.297 4.711 4.350 0.106 0.000 0.267 358 E C -1.391 175.275 176.600 0.110 0.000 0.894 358 E CA -0.698 55.764 56.400 0.102 0.000 0.773 358 E CB 1.277 31.021 29.700 0.072 0.000 1.241 358 E HN 0.084 nan 8.360 nan 0.000 0.432 359 D N -0.198 120.251 120.400 0.082 0.000 2.344 359 D HA 0.301 5.004 4.640 0.106 0.000 0.244 359 D C 1.024 177.355 176.300 0.051 0.000 1.134 359 D CA 0.439 54.489 54.000 0.084 0.000 0.930 359 D CB 1.125 41.965 40.800 0.066 0.000 1.175 359 D HN 0.743 nan 8.370 nan 0.000 0.437 360 G N -0.044 108.790 108.800 0.057 0.000 2.136 360 G HA2 -0.224 3.800 3.960 0.106 0.000 0.242 360 G HA3 -0.224 3.800 3.960 0.106 0.000 0.242 360 G C 0.129 175.008 174.900 -0.034 0.000 0.989 360 G CA -0.025 45.079 45.100 0.007 0.000 0.682 360 G HN 0.430 nan 8.290 nan 0.000 0.522 361 V N 1.766 121.658 119.914 -0.036 0.000 2.530 361 V HA 0.664 4.848 4.120 0.106 0.000 0.282 361 V C 1.043 177.092 176.094 -0.075 0.000 1.048 361 V CA 0.537 62.727 62.300 -0.184 0.000 0.997 361 V CB 1.261 32.676 31.823 -0.679 0.000 0.987 361 V HN 0.790 nan 8.190 nan 0.000 0.477 362 T N 1.942 116.425 114.554 -0.118 0.000 2.942 362 T HA 0.574 4.988 4.350 0.106 0.000 0.289 362 T C 1.038 175.705 174.700 -0.054 0.000 1.044 362 T CA -0.830 61.196 62.100 -0.125 0.000 1.023 362 T CB 1.353 70.153 68.868 -0.113 0.000 1.123 362 T HN 0.247 nan 8.240 nan 0.000 0.512 363 L N 0.156 121.343 121.223 -0.059 0.000 2.051 363 L HA -0.130 4.274 4.340 0.106 0.000 0.214 363 L C 2.489 179.361 176.870 0.004 0.000 1.076 363 L CA 1.979 56.826 54.840 0.011 0.000 0.758 363 L CB -0.658 41.392 42.059 -0.014 0.000 0.890 363 L HN 0.806 nan 8.230 nan 0.000 0.433 364 D N -0.190 120.196 120.400 -0.023 0.000 2.178 364 D HA -0.190 4.514 4.640 0.106 0.000 0.201 364 D C 1.762 178.054 176.300 -0.013 0.000 0.980 364 D CA 1.010 55.002 54.000 -0.014 0.000 0.842 364 D CB 0.077 40.864 40.800 -0.022 0.000 0.948 364 D HN 0.232 nan 8.370 nan 0.000 0.472 365 D N -0.116 120.263 120.400 -0.035 0.000 2.117 365 D HA -0.122 4.581 4.640 0.106 0.000 0.197 365 D C 2.134 178.421 176.300 -0.021 0.000 0.987 365 D CA 0.498 54.468 54.000 -0.049 0.000 0.829 365 D CB -0.039 40.694 40.800 -0.112 0.000 0.961 365 D HN 0.304 nan 8.370 nan 0.000 0.460 366 I N 0.961 121.533 120.570 0.004 0.000 2.202 366 I HA -0.180 4.053 4.170 0.106 0.000 0.242 366 I C 2.396 178.551 176.117 0.064 0.000 1.091 366 I CA 0.869 62.205 61.300 0.060 0.000 1.368 366 I CB -0.724 37.351 38.000 0.125 0.000 1.058 366 I HN 0.005 nan 8.210 nan 0.000 0.410 367 R N 0.987 121.518 120.500 0.052 0.000 2.117 367 R HA -0.184 4.220 4.340 0.106 0.000 0.243 367 R C 1.808 178.140 176.300 0.054 0.000 1.143 367 R CA 1.282 57.414 56.100 0.053 0.000 0.968 367 R CB -0.204 30.118 30.300 0.037 0.000 0.863 367 R HN 0.396 nan 8.270 nan 0.000 0.444 368 K N 0.142 120.565 120.400 0.039 0.000 2.404 368 K HA 0.113 4.496 4.320 0.106 0.000 0.194 368 K C -0.024 176.601 176.600 0.042 0.000 1.023 368 K CA -0.122 56.188 56.287 0.037 0.000 1.094 368 K CB 0.394 32.906 32.500 0.021 0.000 0.841 368 K HN -0.003 nan 8.250 nan 0.000 0.523 369 I N 2.406 123.005 120.570 0.049 0.000 2.618 369 I HA -0.035 4.199 4.170 0.106 0.000 0.284 369 I C 0.582 176.732 176.117 0.055 0.000 1.146 369 I CA 0.270 61.601 61.300 0.051 0.000 1.425 369 I CB 0.201 38.240 38.000 0.064 0.000 1.383 369 I HN 0.081 nan 8.210 nan 0.000 0.562 370 E N 6.519 126.743 120.200 0.041 0.000 1.944 370 E HA 0.042 4.455 4.350 0.106 0.000 0.272 370 E C 1.004 177.596 176.600 -0.014 0.000 1.195 370 E CA -0.134 56.283 56.400 0.028 0.000 0.926 370 E CB 0.415 30.127 29.700 0.021 0.000 1.051 370 E HN 0.449 nan 8.360 nan 0.000 0.404 371 R N 2.363 122.846 120.500 -0.029 0.000 2.300 371 R HA 0.007 4.411 4.340 0.106 0.000 0.199 371 R C 0.281 176.454 176.300 -0.211 0.000 0.920 371 R CA 0.000 56.063 56.100 -0.061 0.000 1.046 371 R CB -0.082 30.224 30.300 0.010 0.000 0.984 371 R HN 0.146 nan 8.270 nan 0.000 0.493 372 N N 2.668 121.104 118.700 -0.440 0.000 3.050 372 N HA 0.008 4.811 4.740 0.106 0.000 0.289 372 N C -0.825 174.454 175.510 -0.385 0.000 1.209 372 N CA -0.270 52.321 53.050 -0.766 0.000 1.154 372 N CB 0.164 37.636 38.487 -1.692 0.000 1.444 372 N HN 0.480 nan 8.380 nan 0.000 0.529 373 R N -1.424 118.945 120.500 -0.219 0.000 2.752 373 R HA 0.280 4.684 4.340 0.106 0.000 0.277 373 R C -1.236 175.046 176.300 -0.029 0.000 1.024 373 R CA -0.968 55.072 56.100 -0.099 0.000 0.866 373 R CB 0.456 30.718 30.300 -0.062 0.000 1.278 373 R HN -0.084 nan 8.270 nan 0.000 0.473 374 Q N 1.211 121.021 119.800 0.016 0.000 2.340 374 Q HA 0.333 4.736 4.340 0.106 0.000 0.249 374 Q C -2.088 173.951 176.000 0.065 0.000 0.957 374 Q CA -1.837 54.004 55.803 0.063 0.000 0.882 374 Q CB 0.782 29.570 28.738 0.083 0.000 1.235 374 Q HN 0.418 nan 8.270 nan 0.000 0.439 375 P HA 0.111 nan 4.420 nan 0.000 0.269 375 P C -2.292 175.056 177.300 0.081 0.000 1.209 375 P CA -0.882 62.282 63.100 0.108 0.000 0.776 375 P CB -0.232 31.582 31.700 0.190 0.000 0.876 376 P HA 0.147 nan 4.420 nan 0.000 0.274 376 P C 0.153 177.460 177.300 0.011 0.000 1.256 376 P CA -0.093 63.029 63.100 0.035 0.000 0.795 376 P CB 0.770 32.491 31.700 0.035 0.000 1.038 377 D N -1.353 119.037 120.400 -0.016 0.000 2.312 377 D HA -0.007 4.697 4.640 0.106 0.000 0.211 377 D C 0.790 177.053 176.300 -0.061 0.000 0.964 377 D CA 1.042 55.005 54.000 -0.062 0.000 0.877 377 D CB 0.093 40.862 40.800 -0.052 0.000 0.924 377 D HN 0.477 nan 8.370 nan 0.000 0.515 378 S N -2.280 113.412 115.700 -0.014 0.000 2.615 378 S HA 0.672 5.206 4.470 0.106 0.000 0.269 378 S C -0.016 174.611 174.600 0.044 0.000 1.161 378 S CA -0.141 58.064 58.200 0.009 0.000 0.817 378 S CB 1.952 65.156 63.200 0.006 0.000 1.131 378 S HN 0.362 nan 8.310 nan 0.000 0.467 379 G N 1.094 109.937 108.800 0.071 0.000 2.525 379 G HA2 0.098 4.121 3.960 0.106 0.000 0.685 379 G HA3 0.098 4.121 3.960 0.106 0.000 0.685 379 G C -2.626 172.369 174.900 0.159 0.000 1.290 379 G CA -0.167 44.991 45.100 0.096 0.000 0.915 379 G HN 0.671 nan 8.290 nan 0.000 0.548 380 P HA -0.138 nan 4.420 nan 0.000 0.216 380 P C 2.192 179.675 177.300 0.305 0.000 1.153 380 P CA 2.245 65.558 63.100 0.354 0.000 0.858 380 P CB -0.007 31.783 31.700 0.149 0.000 0.789 381 M N -1.275 118.434 119.600 0.181 0.000 2.175 381 M HA -0.172 4.372 4.480 0.106 0.000 0.264 381 M C 2.195 178.585 176.300 0.150 0.000 1.063 381 M CA 1.734 57.122 55.300 0.147 0.000 1.119 381 M CB -0.775 31.887 32.600 0.103 0.000 1.377 381 M HN 0.018 nan 8.290 nan 0.000 0.415 382 C N 1.081 120.475 119.300 0.156 0.000 2.436 382 C HA -0.162 4.362 4.460 0.106 0.000 0.277 382 C C 2.177 177.296 174.990 0.215 0.000 1.241 382 C CA 1.686 60.825 59.018 0.202 0.000 1.721 382 C CB -1.139 26.660 27.740 0.099 0.000 2.043 382 C HN 0.604 nan 8.230 nan 0.000 0.472 383 D N 0.744 121.213 120.400 0.116 0.000 2.097 383 D HA -0.107 4.597 4.640 0.106 0.000 0.195 383 D C 2.109 178.318 176.300 -0.150 0.000 0.989 383 D CA 1.265 55.255 54.000 -0.017 0.000 0.827 383 D CB -0.654 40.063 40.800 -0.139 0.000 0.966 383 D HN 0.527 nan 8.370 nan 0.000 0.456 384 L N 0.115 121.244 121.223 -0.155 0.000 2.189 384 L HA -0.152 4.251 4.340 0.106 0.000 0.214 384 L C 2.192 178.987 176.870 -0.125 0.000 1.097 384 L CA 0.734 55.464 54.840 -0.182 0.000 0.764 384 L CB -0.138 41.908 42.059 -0.021 0.000 0.900 384 L HN 0.057 nan 8.230 nan 0.000 0.436 385 L N -3.633 117.550 121.223 -0.067 0.000 2.556 385 L HA 0.006 4.410 4.340 0.106 0.000 0.226 385 L C 1.467 178.071 176.870 -0.444 0.000 1.089 385 L CA 0.235 54.960 54.840 -0.191 0.000 0.864 385 L CB 0.085 42.055 42.059 -0.148 0.000 1.067 385 L HN 0.293 nan 8.230 nan 0.000 0.477 386 W N -0.746 120.424 121.300 -0.216 0.000 2.782 386 W HA 0.132 4.855 4.660 0.105 0.000 0.268 386 W C 1.534 178.086 176.519 0.054 0.000 1.043 386 W CA -0.121 57.146 57.345 -0.131 0.000 1.387 386 W CB 0.481 29.954 29.460 0.022 0.000 0.904 386 W HN -0.102 nan 8.180 nan 0.000 0.625 387 S N 1.098 116.929 115.700 0.218 0.000 2.593 387 S HA 0.291 4.824 4.470 0.106 0.000 0.269 387 S C -0.309 174.517 174.600 0.375 0.000 1.334 387 S CA -0.138 58.234 58.200 0.288 0.000 1.015 387 S CB 1.191 64.501 63.200 0.185 0.000 0.912 387 S HN -0.017 nan 8.310 nan 0.000 0.541 388 D N 1.569 122.152 120.400 0.305 0.000 2.671 388 D HA 0.494 5.198 4.640 0.106 0.000 0.232 388 D C -2.761 173.290 176.300 -0.415 0.000 1.114 388 D CA -1.391 52.646 54.000 0.062 0.000 0.858 388 D CB 2.051 42.849 40.800 -0.003 0.000 1.544 388 D HN 0.370 nan 8.370 nan 0.000 0.471 389 P HA 0.106 nan 4.420 nan 0.000 0.274 389 P C -0.951 176.084 177.300 -0.442 0.000 1.231 389 P CA -0.234 62.234 63.100 -1.054 0.000 0.790 389 P CB 1.036 32.195 31.700 -0.902 0.000 0.951 390 Q N 2.321 121.985 119.800 -0.227 0.000 2.433 390 Q HA 0.487 4.891 4.340 0.106 0.000 0.279 390 Q C -2.368 173.668 176.000 0.059 0.000 1.105 390 Q CA -2.154 53.603 55.803 -0.076 0.000 0.815 390 Q CB 1.878 30.577 28.738 -0.066 0.000 1.403 390 Q HN 0.124 nan 8.270 nan 0.000 0.435 391 P HA -0.204 nan 4.420 nan 0.000 0.217 391 P C -0.342 176.955 177.300 -0.005 0.000 1.151 391 P CA 1.197 64.319 63.100 0.036 0.000 0.828 391 P CB 0.247 31.945 31.700 -0.003 0.000 0.788 392 Q N 0.872 120.661 119.800 -0.019 0.000 2.373 392 Q HA 0.193 4.596 4.340 0.106 0.000 0.255 392 Q C -0.175 175.800 176.000 -0.041 0.000 0.980 392 Q CA -0.379 55.408 55.803 -0.026 0.000 0.882 392 Q CB -0.073 28.655 28.738 -0.017 0.000 1.249 392 Q HN 0.110 nan 8.270 nan 0.000 0.438 393 N N 0.239 118.916 118.700 -0.038 0.000 2.415 393 N HA 0.349 5.152 4.740 0.106 0.000 0.248 393 N C 0.219 175.725 175.510 -0.007 0.000 1.271 393 N CA 0.953 53.981 53.050 -0.035 0.000 0.913 393 N CB 0.445 38.919 38.487 -0.021 0.000 1.129 393 N HN 0.841 nan 8.380 nan 0.000 0.444 394 G N 0.365 109.172 108.800 0.012 0.000 2.512 394 G HA2 -0.205 3.819 3.960 0.106 0.000 0.210 394 G HA3 -0.205 3.819 3.960 0.106 0.000 0.210 394 G C -1.050 173.888 174.900 0.063 0.000 1.295 394 G CA -0.711 44.411 45.100 0.037 0.000 0.934 394 G HN 0.600 nan 8.290 nan 0.000 0.554 395 R N -0.703 119.836 120.500 0.065 0.000 2.795 395 R HA 0.766 5.170 4.340 0.106 0.000 0.275 395 R C -0.838 175.496 176.300 0.057 0.000 0.981 395 R CA -0.630 55.520 56.100 0.084 0.000 0.917 395 R CB 2.184 32.547 30.300 0.105 0.000 1.202 395 R HN 0.585 nan 8.270 nan 0.000 0.469 396 S N 0.890 116.624 115.700 0.057 0.000 2.568 396 S HA 0.480 5.013 4.470 0.106 0.000 0.293 396 S C -0.001 174.627 174.600 0.046 0.000 1.089 396 S CA -0.798 57.425 58.200 0.040 0.000 0.945 396 S CB 1.393 64.607 63.200 0.024 0.000 1.077 396 S HN 0.390 nan 8.310 nan 0.000 0.485 397 I N 2.303 122.894 120.570 0.034 0.000 2.826 397 I HA -0.030 4.204 4.170 0.106 0.000 0.295 397 I C 0.990 177.127 176.117 0.033 0.000 1.213 397 I CA 0.333 61.651 61.300 0.030 0.000 1.436 397 I CB 0.495 38.505 38.000 0.018 0.000 1.348 397 I HN 0.514 nan 8.210 nan 0.000 0.570 398 S N 5.503 121.228 115.700 0.042 0.000 2.564 398 S HA 0.095 4.629 4.470 0.106 0.000 0.278 398 S C 1.106 175.729 174.600 0.038 0.000 1.333 398 S CA -0.427 57.806 58.200 0.055 0.000 1.048 398 S CB 0.725 63.976 63.200 0.085 0.000 0.900 398 S HN 0.591 nan 8.310 nan 0.000 0.505 399 K N 2.700 123.123 120.400 0.040 0.000 2.442 399 K HA 0.012 4.396 4.320 0.106 0.000 0.198 399 K C 1.715 178.345 176.600 0.050 0.000 1.042 399 K CA 0.791 57.098 56.287 0.032 0.000 0.958 399 K CB 0.004 32.515 32.500 0.018 0.000 0.766 399 K HN 0.584 nan 8.250 nan 0.000 0.474 400 R N -0.599 119.950 120.500 0.081 0.000 2.276 400 R HA 0.046 4.450 4.340 0.106 0.000 0.196 400 R C 1.197 177.506 176.300 0.015 0.000 0.961 400 R CA 0.598 56.763 56.100 0.109 0.000 1.024 400 R CB 0.384 30.838 30.300 0.258 0.000 0.940 400 R HN 0.299 nan 8.270 nan 0.000 0.480 401 G N 0.909 109.701 108.800 -0.013 0.000 2.176 401 G HA2 -0.278 3.745 3.960 0.106 0.000 0.253 401 G HA3 -0.278 3.745 3.960 0.106 0.000 0.253 401 G C 0.150 174.968 174.900 -0.137 0.000 0.979 401 G CA 0.261 45.325 45.100 -0.061 0.000 0.641 401 G HN 0.282 nan 8.290 nan 0.000 0.530 402 V N -4.020 115.774 119.914 -0.199 0.000 3.007 402 V HA 0.916 5.100 4.120 0.106 0.000 0.311 402 V C 0.748 176.774 176.094 -0.113 0.000 1.120 402 V CA 0.353 62.491 62.300 -0.270 0.000 0.980 402 V CB 1.109 32.528 31.823 -0.673 0.000 1.033 402 V HN 2.130 nan 8.190 nan 0.000 0.429 403 S N 0.591 116.257 115.700 -0.058 0.000 3.643 403 S HA -0.192 4.342 4.470 0.106 0.000 0.630 403 S C 0.170 174.813 174.600 0.072 0.000 2.469 403 S CA 1.443 59.670 58.200 0.045 0.000 3.568 403 S CB -1.385 61.897 63.200 0.136 0.000 0.271 403 S HN 3.006 nan 8.310 nan 0.000 1.199 404 C N 1.050 120.424 119.300 0.125 0.000 3.318 404 C HA 0.832 5.356 4.460 0.106 0.000 0.322 404 C C -1.196 173.902 174.990 0.180 0.000 1.398 404 C CA -0.627 58.469 59.018 0.130 0.000 1.339 404 C CB 0.998 28.814 27.740 0.127 0.000 1.668 404 C HN 0.992 nan 8.230 nan 0.000 0.462 405 Q N 0.960 120.841 119.800 0.135 0.000 2.245 405 Q HA 0.715 5.119 4.340 0.106 0.000 0.256 405 Q C -1.066 175.021 176.000 0.145 0.000 0.942 405 Q CA -0.159 55.697 55.803 0.089 0.000 0.896 405 Q CB 1.823 30.563 28.738 0.003 0.000 1.272 405 Q HN 0.719 nan 8.270 nan 0.000 0.442 406 F N -1.277 118.712 119.950 0.065 0.000 2.540 406 F HA 0.827 5.425 4.527 0.119 0.000 0.317 406 F C 0.145 176.008 175.800 0.106 0.000 1.104 406 F CA -1.116 56.924 58.000 0.067 0.000 0.913 406 F CB 0.887 39.917 39.000 0.050 0.000 1.170 406 F HN 0.522 nan 8.300 nan 0.000 0.450 407 G N 1.742 110.597 108.800 0.090 0.000 2.543 407 G HA2 0.501 4.524 3.960 0.106 0.000 0.290 407 G HA3 0.501 4.524 3.960 0.106 0.000 0.290 407 G C -2.243 172.393 174.900 -0.440 0.000 1.310 407 G CA -1.952 43.059 45.100 -0.148 0.000 1.025 407 G HN 0.446 nan 8.290 nan 0.000 0.502 408 P HA -0.107 nan 4.420 nan 0.000 0.216 408 P C 1.363 178.556 177.300 -0.178 0.000 1.150 408 P CA 1.661 64.367 63.100 -0.657 0.000 0.837 408 P CB 0.087 31.571 31.700 -0.361 0.000 0.786 409 D N -0.473 119.870 120.400 -0.095 0.000 2.144 409 D HA -0.104 4.600 4.640 0.106 0.000 0.200 409 D C 1.819 178.153 176.300 0.056 0.000 0.978 409 D CA 0.993 54.991 54.000 -0.002 0.000 0.833 409 D CB -1.334 39.467 40.800 0.002 0.000 0.961 409 D HN 0.036 nan 8.370 nan 0.000 0.470 410 V N 1.009 120.972 119.914 0.081 0.000 2.295 410 V HA -0.245 3.939 4.120 0.106 0.000 0.246 410 V C 2.698 178.906 176.094 0.190 0.000 1.049 410 V CA 2.266 64.655 62.300 0.148 0.000 1.024 410 V CB -1.039 30.907 31.823 0.204 0.000 0.648 410 V HN 0.300 nan 8.190 nan 0.000 0.447 411 T N -0.567 114.125 114.554 0.230 0.000 2.708 411 T HA -0.235 4.179 4.350 0.106 0.000 0.266 411 T C 1.961 176.810 174.700 0.248 0.000 1.037 411 T CA 1.824 64.097 62.100 0.288 0.000 1.146 411 T CB -0.210 68.926 68.868 0.447 0.000 0.865 411 T HN 0.447 nan 8.240 nan 0.000 0.435 412 K N 1.032 121.534 120.400 0.169 0.000 2.032 412 K HA -0.102 4.282 4.320 0.106 0.000 0.209 412 K C 2.472 179.152 176.600 0.134 0.000 1.048 412 K CA 1.380 57.748 56.287 0.135 0.000 0.927 412 K CB -0.337 32.213 32.500 0.085 0.000 0.712 412 K HN 0.281 nan 8.250 nan 0.000 0.441 413 A N 0.446 123.347 122.820 0.136 0.000 1.902 413 A HA -0.159 4.224 4.320 0.106 0.000 0.217 413 A C 2.019 179.685 177.584 0.137 0.000 1.181 413 A CA 1.387 53.492 52.037 0.115 0.000 0.623 413 A CB -0.776 18.291 19.000 0.112 0.000 0.818 413 A HN 0.525 nan 8.150 nan 0.000 0.443 414 F N 0.538 120.524 119.950 0.061 0.000 2.113 414 F HA -0.090 4.419 4.527 -0.030 0.000 0.297 414 F C 1.925 177.759 175.800 0.057 0.000 1.103 414 F CA 1.638 59.675 58.000 0.063 0.000 1.248 414 F CB -0.213 38.838 39.000 0.085 0.000 0.999 414 F HN 0.130 nan 8.300 nan 0.000 0.475 415 L N 0.080 121.439 121.223 0.226 0.000 2.046 415 L HA -0.218 4.186 4.340 0.106 0.000 0.208 415 L C 2.376 179.239 176.870 -0.012 0.000 1.077 415 L CA 1.749 56.652 54.840 0.106 0.000 0.747 415 L CB -0.848 41.320 42.059 0.182 0.000 0.896 415 L HN 0.195 nan 8.230 nan 0.000 0.432 416 E N -0.046 120.161 120.200 0.012 0.000 2.051 416 E HA -0.287 4.127 4.350 0.106 0.000 0.192 416 E C 2.084 178.648 176.600 -0.060 0.000 0.991 416 E CA 1.412 57.806 56.400 -0.010 0.000 0.799 416 E CB -0.051 29.657 29.700 0.014 0.000 0.748 416 E HN 0.460 nan 8.360 nan 0.000 0.449 417 E N 0.540 120.678 120.200 -0.103 0.000 2.204 417 E HA -0.120 4.294 4.350 0.106 0.000 0.194 417 E C 1.253 177.740 176.600 -0.189 0.000 0.989 417 E CA 0.734 57.053 56.400 -0.135 0.000 0.824 417 E CB 0.217 29.830 29.700 -0.144 0.000 0.756 417 E HN 0.128 nan 8.360 nan 0.000 0.477 418 N N 0.647 119.178 118.700 -0.282 0.000 2.230 418 N HA 0.045 4.849 4.740 0.106 0.000 0.202 418 N C -0.697 174.717 175.510 -0.159 0.000 1.119 418 N CA 0.234 53.111 53.050 -0.289 0.000 0.851 418 N CB 0.298 38.459 38.487 -0.543 0.000 0.990 418 N HN 0.213 nan 8.380 nan 0.000 0.497 419 N N 0.503 119.140 118.700 -0.106 0.000 2.735 419 N HA -0.176 4.628 4.740 0.106 0.000 0.248 419 N C -1.048 174.442 175.510 -0.032 0.000 1.083 419 N CA 0.213 53.232 53.050 -0.052 0.000 0.703 419 N CB -1.212 37.248 38.487 -0.044 0.000 1.005 419 N HN 0.253 nan 8.380 nan 0.000 0.550 420 L N -0.503 120.705 121.223 -0.025 0.000 2.344 420 L HA 0.374 4.778 4.340 0.106 0.000 0.272 420 L C 1.022 177.928 176.870 0.061 0.000 1.035 420 L CA -0.817 54.029 54.840 0.009 0.000 0.807 420 L CB 1.047 43.123 42.059 0.029 0.000 1.237 420 L HN -0.052 nan 8.230 nan 0.000 0.442 421 D N -0.205 120.243 120.400 0.081 0.000 2.259 421 D HA 0.048 4.752 4.640 0.106 0.000 0.216 421 D C -0.543 175.949 176.300 0.321 0.000 0.961 421 D CA 1.378 55.491 54.000 0.188 0.000 0.878 421 D CB 0.460 41.409 40.800 0.248 0.000 1.009 421 D HN 0.447 nan 8.370 nan 0.000 0.490 422 Y N -0.957 119.400 120.300 0.095 0.000 2.713 422 Y HA 0.446 5.102 4.550 0.178 0.000 0.335 422 Y C -1.364 174.609 175.900 0.121 0.000 1.222 422 Y CA -1.864 56.306 58.100 0.116 0.000 1.061 422 Y CB 0.523 39.044 38.460 0.102 0.000 1.314 422 Y HN -0.172 nan 8.280 nan 0.000 0.453 423 I N 0.904 121.605 120.570 0.218 0.000 2.648 423 I HA 0.738 4.972 4.170 0.106 0.000 0.304 423 I C -1.254 174.974 176.117 0.186 0.000 1.009 423 I CA -1.095 60.260 61.300 0.091 0.000 1.114 423 I CB 2.023 40.081 38.000 0.096 0.000 1.293 423 I HN 0.510 nan 8.210 nan 0.000 0.449 424 I N 4.492 125.113 120.570 0.086 0.000 2.378 424 I HA 0.513 4.746 4.170 0.106 0.000 0.291 424 I C -0.141 176.019 176.117 0.071 0.000 0.992 424 I CA -0.304 61.077 61.300 0.135 0.000 1.154 424 I CB 1.559 39.626 38.000 0.113 0.000 1.315 424 I HN 0.842 nan 8.210 nan 0.000 0.448 425 R N 3.883 124.427 120.500 0.074 0.000 2.906 425 R HA 0.832 5.236 4.340 0.106 0.000 0.258 425 R C -0.722 175.586 176.300 0.013 0.000 1.156 425 R CA -0.707 55.401 56.100 0.014 0.000 0.996 425 R CB 0.842 31.139 30.300 -0.006 0.000 1.259 425 R HN 0.395 nan 8.270 nan 0.000 0.462 426 S N -2.295 113.357 115.700 -0.081 0.000 4.353 426 S HA 0.312 4.846 4.470 0.106 0.000 0.229 426 S C -0.403 174.150 174.600 -0.078 0.000 1.098 426 S CA 0.294 58.470 58.200 -0.040 0.000 1.695 426 S CB -0.135 63.060 63.200 -0.009 0.000 1.097 426 S HN 0.988 nan 8.310 nan 0.000 0.745 427 H N 0.676 119.577 119.070 -0.281 0.000 4.515 427 H HA -0.142 4.480 4.556 0.110 0.000 0.114 427 H C -0.517 174.766 175.328 -0.074 0.000 0.658 427 H CA 1.805 57.686 56.048 -0.279 0.000 1.231 427 H CB -0.926 28.491 29.762 -0.575 0.000 0.647 427 H HN 0.495 nan 8.280 nan 0.000 0.590 428 E N 0.503 120.615 120.200 -0.147 0.000 2.224 428 E HA 0.468 4.881 4.350 0.106 0.000 0.265 428 E C -0.579 175.619 176.600 -0.670 0.000 0.878 428 E CA -0.344 55.846 56.400 -0.350 0.000 0.759 428 E CB 3.031 32.565 29.700 -0.278 0.000 1.164 428 E HN 0.183 nan 8.360 nan 0.000 0.414 429 V N 3.773 123.020 119.914 -1.111 0.000 2.763 429 V HA 0.055 4.239 4.120 0.106 0.000 0.306 429 V C -0.737 174.904 176.094 -0.756 0.000 1.059 429 V CA 0.492 61.813 62.300 -1.631 0.000 1.138 429 V CB 0.363 31.425 31.823 -1.268 0.000 0.940 429 V HN 0.533 nan 8.190 nan 0.000 0.489 430 K N 5.235 125.287 120.400 -0.581 0.000 2.427 430 K HA 0.566 4.950 4.320 0.106 0.000 0.252 430 K C 0.655 177.114 176.600 -0.236 0.000 0.931 430 K CA 0.046 56.138 56.287 -0.326 0.000 0.793 430 K CB 1.861 34.202 32.500 -0.264 0.000 1.211 430 K HN 0.717 nan 8.250 nan 0.000 0.426 431 A N 2.089 124.786 122.820 -0.204 0.000 1.940 431 A HA -0.165 4.219 4.320 0.106 0.000 0.219 431 A C 1.193 178.693 177.584 -0.139 0.000 1.176 431 A CA 1.571 53.519 52.037 -0.148 0.000 0.631 431 A CB -0.097 18.821 19.000 -0.136 0.000 0.814 431 A HN 0.648 nan 8.150 nan 0.000 0.446 432 E N -1.577 118.503 120.200 -0.199 0.000 2.479 432 E HA 0.216 4.630 4.350 0.106 0.000 0.193 432 E C 1.370 177.901 176.600 -0.115 0.000 1.049 432 E CA 0.692 56.970 56.400 -0.203 0.000 0.870 432 E CB -0.027 29.445 29.700 -0.378 0.000 0.944 432 E HN 0.786 nan 8.360 nan 0.000 0.492 433 G N 1.127 109.880 108.800 -0.078 0.000 2.253 433 G HA2 -0.313 3.710 3.960 0.106 0.000 0.251 433 G HA3 -0.313 3.710 3.960 0.106 0.000 0.251 433 G C 0.124 175.130 174.900 0.177 0.000 0.998 433 G CA 0.799 45.936 45.100 0.062 0.000 0.621 433 G HN 0.362 nan 8.290 nan 0.000 0.524 434 Y N -1.389 118.845 120.300 -0.111 0.000 2.705 434 Y HA 0.850 5.462 4.550 0.103 0.000 0.332 434 Y C -0.768 174.991 175.900 -0.235 0.000 1.221 434 Y CA -1.320 56.693 58.100 -0.145 0.000 1.059 434 Y CB 0.925 39.247 38.460 -0.230 0.000 1.298 434 Y HN 0.307 nan 8.280 nan 0.000 0.459 435 E N 0.811 120.890 120.200 -0.203 0.000 2.354 435 E HA 0.596 5.010 4.350 0.106 0.000 0.283 435 E C -2.280 174.254 176.600 -0.110 0.000 0.938 435 E CA -0.865 55.351 56.400 -0.306 0.000 0.777 435 E CB 2.646 32.194 29.700 -0.253 0.000 1.222 435 E HN 0.673 nan 8.360 nan 0.000 0.423 436 V N 2.710 122.551 119.914 -0.122 0.000 2.370 436 V HA 0.814 4.998 4.120 0.106 0.000 0.283 436 V C 0.023 176.080 176.094 -0.061 0.000 1.023 436 V CA -0.155 62.126 62.300 -0.033 0.000 0.857 436 V CB 0.705 32.528 31.823 -0.001 0.000 0.985 436 V HN 0.736 nan 8.190 nan 0.000 0.443 437 A N 2.808 125.593 122.820 -0.058 0.000 2.486 437 A HA 0.806 5.189 4.320 0.106 0.000 0.289 437 A C 0.082 177.700 177.584 0.056 0.000 1.176 437 A CA -0.669 51.326 52.037 -0.071 0.000 0.757 437 A CB 0.728 19.582 19.000 -0.242 0.000 1.337 437 A HN 1.072 nan 8.150 nan 0.000 0.423 438 H N -0.717 118.354 119.070 0.001 0.000 2.819 438 H HA -0.167 4.450 4.556 0.101 0.000 0.315 438 H C 1.179 176.532 175.328 0.040 0.000 1.242 438 H CA 0.844 56.910 56.048 0.029 0.000 1.157 438 H CB -1.345 28.458 29.762 0.067 0.000 1.451 438 H HN 2.268 nan 8.280 nan 0.000 0.430 439 G N -0.463 108.413 108.800 0.127 0.000 2.341 439 G HA2 -0.111 3.913 3.960 0.106 0.000 0.292 439 G HA3 -0.111 3.913 3.960 0.106 0.000 0.292 439 G C 1.177 176.121 174.900 0.072 0.000 1.021 439 G CA 1.395 46.541 45.100 0.076 0.000 0.905 439 G HN 1.719 nan 8.290 nan 0.000 0.508 440 G N -1.633 107.210 108.800 0.071 0.000 2.175 440 G HA2 -0.271 3.753 3.960 0.106 0.000 0.244 440 G HA3 -0.271 3.753 3.960 0.106 0.000 0.244 440 G C 0.984 175.919 174.900 0.058 0.000 0.982 440 G CA 0.997 46.117 45.100 0.033 0.000 0.641 440 G HN 0.943 nan 8.290 nan 0.000 0.527 441 R N -1.013 119.577 120.500 0.151 0.000 2.254 441 R HA 0.357 4.761 4.340 0.106 0.000 0.195 441 R C 0.864 177.337 176.300 0.289 0.000 0.957 441 R CA 0.884 57.129 56.100 0.241 0.000 1.024 441 R CB 0.512 30.967 30.300 0.259 0.000 0.952 441 R HN 0.457 nan 8.270 nan 0.000 0.484 442 C N 1.224 120.642 119.300 0.196 0.000 2.383 442 C HA 0.503 5.027 4.460 0.106 0.000 0.330 442 C C -0.612 174.427 174.990 0.081 0.000 1.168 442 C CA -0.656 58.441 59.018 0.133 0.000 1.374 442 C CB 0.429 28.135 27.740 -0.056 0.000 2.014 442 C HN 0.007 nan 8.230 nan 0.000 0.439 443 V N 6.188 126.209 119.914 0.179 0.000 2.398 443 V HA 0.509 4.693 4.120 0.106 0.000 0.286 443 V C 0.512 176.700 176.094 0.158 0.000 1.026 443 V CA -0.025 62.393 62.300 0.198 0.000 0.868 443 V CB 2.116 34.142 31.823 0.337 0.000 0.982 443 V HN 0.900 nan 8.190 nan 0.000 0.443 444 T N 4.474 119.095 114.554 0.112 0.000 2.795 444 T HA 0.538 4.951 4.350 0.106 0.000 0.282 444 T C -0.566 174.250 174.700 0.192 0.000 0.980 444 T CA -0.242 61.916 62.100 0.096 0.000 1.012 444 T CB 1.637 70.502 68.868 -0.006 0.000 0.936 444 T HN 0.481 nan 8.240 nan 0.000 0.457 445 V N 4.795 124.831 119.914 0.204 0.000 2.588 445 V HA 0.795 4.979 4.120 0.106 0.000 0.304 445 V C -1.780 174.464 176.094 0.250 0.000 1.042 445 V CA -0.931 61.522 62.300 0.254 0.000 0.877 445 V CB 1.451 33.416 31.823 0.235 0.000 0.996 445 V HN 0.832 nan 8.190 nan 0.000 0.425 446 F N 4.376 124.359 119.950 0.055 0.000 2.536 446 F HA 0.586 5.174 4.527 0.101 0.000 0.322 446 F C 0.533 176.344 175.800 0.019 0.000 1.144 446 F CA -0.084 57.913 58.000 -0.006 0.000 0.924 446 F CB 2.626 41.571 39.000 -0.091 0.000 1.181 446 F HN 0.414 nan 8.300 nan 0.000 0.438 447 S N 4.267 119.754 115.700 -0.356 0.000 2.588 447 S HA 0.485 5.018 4.470 0.106 0.000 0.245 447 S C -0.049 174.493 174.600 -0.096 0.000 1.021 447 S CA -0.046 58.120 58.200 -0.056 0.000 1.006 447 S CB 0.329 63.629 63.200 0.166 0.000 0.830 447 S HN 0.654 nan 8.310 nan 0.000 0.468 448 A N 3.654 126.249 122.820 -0.375 0.000 2.399 448 A HA 0.628 5.012 4.320 0.106 0.000 0.327 448 A C -2.828 174.823 177.584 0.112 0.000 1.367 448 A CA -1.811 50.183 52.037 -0.073 0.000 0.842 448 A CB 0.592 19.532 19.000 -0.099 0.000 1.142 448 A HN 0.126 nan 8.150 nan 0.000 0.495 449 P HA 0.071 nan 4.420 nan 0.000 0.274 449 P C 0.028 177.432 177.300 0.174 0.000 1.231 449 P CA -0.092 63.034 63.100 0.043 0.000 0.790 449 P CB 0.419 32.083 31.700 -0.060 0.000 0.951 450 N N 0.391 119.180 118.700 0.149 0.000 2.678 450 N HA -0.276 4.528 4.740 0.106 0.000 0.268 450 N C -0.940 174.717 175.510 0.246 0.000 1.010 450 N CA 0.432 53.582 53.050 0.166 0.000 0.784 450 N CB -1.888 36.677 38.487 0.131 0.000 0.905 450 N HN 0.390 nan 8.380 nan 0.000 0.552 451 Y N 1.570 121.954 120.300 0.139 0.000 2.717 451 Y HA 0.104 4.720 4.550 0.110 0.000 0.330 451 Y C 1.428 177.393 175.900 0.109 0.000 1.217 451 Y CA 0.293 58.497 58.100 0.173 0.000 1.506 451 Y CB 0.014 38.622 38.460 0.248 0.000 1.268 451 Y HN 0.501 nan 8.280 nan 0.000 0.561 452 C N 5.418 124.645 119.300 -0.121 0.000 4.331 452 C HA -0.260 4.263 4.460 0.106 0.000 0.293 452 C C 0.677 175.649 174.990 -0.030 0.000 1.436 452 C CA 0.741 59.636 59.018 -0.205 0.000 1.993 452 C CB -2.627 24.842 27.740 -0.451 0.000 1.266 452 C HN 1.033 nan 8.230 nan 0.000 0.795 453 D N -1.904 118.547 120.400 0.085 0.000 3.077 453 D HA -0.214 4.490 4.640 0.106 0.000 0.217 453 D C 0.958 177.294 176.300 0.060 0.000 1.162 453 D CA 1.892 55.963 54.000 0.119 0.000 0.943 453 D CB -0.881 40.010 40.800 0.152 0.000 1.122 453 D HN 0.851 nan 8.370 nan 0.000 0.413 454 Q N -1.609 118.211 119.800 0.034 0.000 2.404 454 Q HA 0.295 4.699 4.340 0.106 0.000 0.262 454 Q C 2.035 178.053 176.000 0.029 0.000 0.846 454 Q CA -0.130 55.682 55.803 0.015 0.000 0.978 454 Q CB 0.377 29.102 28.738 -0.020 0.000 1.156 454 Q HN 0.267 nan 8.270 nan 0.000 0.548 455 M N -0.281 119.357 119.600 0.062 0.000 2.514 455 M HA 0.139 4.683 4.480 0.106 0.000 0.258 455 M C 0.959 177.287 176.300 0.048 0.000 1.119 455 M CA 1.001 56.339 55.300 0.063 0.000 1.111 455 M CB 0.389 33.062 32.600 0.122 0.000 1.390 455 M HN 0.441 nan 8.290 nan 0.000 0.475 456 G N 2.836 111.672 108.800 0.060 0.000 2.166 456 G HA2 -0.260 3.764 3.960 0.106 0.000 0.260 456 G HA3 -0.260 3.764 3.960 0.106 0.000 0.260 456 G C -0.047 174.867 174.900 0.023 0.000 0.986 456 G CA 0.499 45.621 45.100 0.037 0.000 0.683 456 G HN 0.662 nan 8.290 nan 0.000 0.527 457 N N 0.106 118.827 118.700 0.035 0.000 2.503 457 N HA 0.318 5.121 4.740 0.106 0.000 0.267 457 N C 0.189 175.694 175.510 -0.009 0.000 1.214 457 N CA -0.182 52.869 53.050 0.002 0.000 0.959 457 N CB 1.125 39.613 38.487 0.001 0.000 1.142 457 N HN 0.347 nan 8.380 nan 0.000 0.455 458 K N 0.208 120.580 120.400 -0.048 0.000 2.138 458 K HA 0.442 4.826 4.320 0.106 0.000 0.251 458 K C -0.111 176.402 176.600 -0.145 0.000 1.015 458 K CA -0.554 55.673 56.287 -0.100 0.000 0.917 458 K CB 0.768 33.222 32.500 -0.076 0.000 1.021 458 K HN 0.746 nan 8.250 nan 0.000 0.485 459 A N 0.715 123.292 122.820 -0.405 0.000 2.309 459 A HA 0.678 5.062 4.320 0.106 0.000 0.317 459 A C -0.642 176.686 177.584 -0.427 0.000 1.134 459 A CA -0.510 51.223 52.037 -0.506 0.000 0.866 459 A CB 1.335 19.722 19.000 -1.021 0.000 1.329 459 A HN 0.725 nan 8.150 nan 0.000 0.477 460 S N -1.331 114.322 115.700 -0.077 0.000 2.638 460 S HA 0.821 5.355 4.470 0.106 0.000 0.274 460 S C -1.101 173.719 174.600 0.367 0.000 1.157 460 S CA -0.523 57.768 58.200 0.151 0.000 0.826 460 S CB 1.069 64.362 63.200 0.156 0.000 1.139 460 S HN 1.683 nan 8.310 nan 0.000 0.474 461 Y N -0.837 119.651 120.300 0.313 0.000 2.576 461 Y HA 0.909 5.521 4.550 0.102 0.000 0.346 461 Y C -1.454 174.466 175.900 0.032 0.000 1.018 461 Y CA -1.630 56.552 58.100 0.137 0.000 1.050 461 Y CB 0.511 39.006 38.460 0.058 0.000 1.280 461 Y HN 0.558 nan 8.280 nan 0.000 0.474 462 I N 1.777 122.428 120.570 0.135 0.000 2.493 462 I HA 0.326 4.560 4.170 0.106 0.000 0.298 462 I C -0.534 175.628 176.117 0.075 0.000 0.998 462 I CA -0.972 60.279 61.300 -0.082 0.000 1.137 462 I CB 1.372 39.282 38.000 -0.150 0.000 1.310 462 I HN 0.727 nan 8.210 nan 0.000 0.445 463 H N 5.599 124.670 119.070 0.002 0.000 2.517 463 H HA 0.552 5.169 4.556 0.103 0.000 0.317 463 H C -0.842 174.439 175.328 -0.078 0.000 1.080 463 H CA -0.830 55.205 56.048 -0.022 0.000 1.301 463 H CB 1.155 30.940 29.762 0.040 0.000 1.425 463 H HN 0.312 nan 8.280 nan 0.000 0.471 464 L N 3.914 125.169 121.223 0.054 0.000 2.282 464 L HA 0.326 4.729 4.340 0.106 0.000 0.288 464 L C -0.265 176.604 176.870 -0.002 0.000 1.033 464 L CA -0.517 54.334 54.840 0.017 0.000 0.807 464 L CB 1.250 43.314 42.059 0.009 0.000 1.209 464 L HN 0.547 nan 8.230 nan 0.000 0.423 465 Q N 2.221 122.023 119.800 0.004 0.000 2.353 465 Q HA 0.640 5.044 4.340 0.106 0.000 0.268 465 Q C 0.216 176.216 176.000 -0.001 0.000 1.045 465 Q CA -0.502 55.295 55.803 -0.010 0.000 0.811 465 Q CB 2.692 31.427 28.738 -0.005 0.000 1.305 465 Q HN 0.843 nan 8.270 nan 0.000 0.447 466 G N 1.016 109.812 108.800 -0.007 0.000 2.698 466 G HA2 -0.292 3.731 3.960 0.106 0.000 0.233 466 G HA3 -0.292 3.731 3.960 0.106 0.000 0.233 466 G C 0.345 175.248 174.900 0.004 0.000 1.352 466 G CA -0.088 45.011 45.100 -0.001 0.000 0.879 466 G HN 0.589 nan 8.290 nan 0.000 0.567 467 S N -0.169 115.535 115.700 0.007 0.000 2.561 467 S HA 0.057 4.590 4.470 0.106 0.000 0.225 467 S C 1.672 176.286 174.600 0.025 0.000 0.977 467 S CA 1.356 59.563 58.200 0.012 0.000 0.926 467 S CB 0.065 63.270 63.200 0.009 0.000 0.769 467 S HN 0.991 nan 8.310 nan 0.000 0.533 468 D N 2.490 122.904 120.400 0.023 0.000 2.311 468 D HA -0.140 4.563 4.640 0.106 0.000 0.212 468 D C 0.980 177.313 176.300 0.054 0.000 0.972 468 D CA 0.358 54.376 54.000 0.031 0.000 0.887 468 D CB -0.879 39.931 40.800 0.018 0.000 0.915 468 D HN 0.372 nan 8.370 nan 0.000 0.497 469 L N -0.356 120.900 121.223 0.056 0.000 5.445 469 L HA -0.289 4.115 4.340 0.106 0.000 0.613 469 L C 0.513 177.477 176.870 0.157 0.000 0.926 469 L CA 0.391 55.283 54.840 0.087 0.000 0.792 469 L CB -1.325 40.779 42.059 0.075 0.000 1.890 469 L HN 0.200 nan 8.230 nan 0.000 0.770 470 R N 1.200 121.747 120.500 0.079 0.000 2.537 470 R HA 0.169 4.572 4.340 0.106 0.000 0.280 470 R C -1.964 174.315 176.300 -0.035 0.000 1.058 470 R CA -1.373 54.738 56.100 0.017 0.000 1.057 470 R CB 0.341 30.633 30.300 -0.014 0.000 0.973 470 R HN -0.031 nan 8.270 nan 0.000 0.438 471 P HA 0.125 nan 4.420 nan 0.000 0.292 471 P C -1.366 175.653 177.300 -0.469 0.000 1.287 471 P CA -0.449 62.459 63.100 -0.320 0.000 0.800 471 P CB 1.140 32.576 31.700 -0.441 0.000 0.945 472 Q N 2.364 121.906 119.800 -0.429 0.000 2.333 472 Q HA 0.441 4.844 4.340 0.106 0.000 0.265 472 Q C -0.838 174.787 176.000 -0.626 0.000 0.989 472 Q CA -0.517 55.041 55.803 -0.408 0.000 0.842 472 Q CB 1.119 29.769 28.738 -0.146 0.000 1.262 472 Q HN 0.383 nan 8.270 nan 0.000 0.451 473 F N 1.412 121.091 119.950 -0.452 0.000 2.394 473 F HA 0.282 4.870 4.527 0.102 0.000 0.340 473 F C 0.138 175.495 175.800 -0.739 0.000 1.105 473 F CA -0.445 57.193 58.000 -0.604 0.000 1.124 473 F CB 0.840 39.216 39.000 -1.040 0.000 1.145 473 F HN 0.480 nan 8.300 nan 0.000 0.505 474 H N 1.463 120.278 119.070 -0.425 0.000 2.646 474 H HA 0.341 4.959 4.556 0.104 0.000 0.328 474 H C -0.708 174.408 175.328 -0.353 0.000 0.998 474 H CA -0.671 55.065 56.048 -0.519 0.000 1.225 474 H CB 1.074 30.189 29.762 -1.078 0.000 1.457 474 H HN 0.572 nan 8.280 nan 0.000 0.505 475 Q N 2.705 122.481 119.800 -0.041 0.000 2.227 475 Q HA 0.478 4.882 4.340 0.106 0.000 0.245 475 Q C -0.860 175.268 176.000 0.213 0.000 0.926 475 Q CA -0.797 55.042 55.803 0.060 0.000 0.895 475 Q CB 1.764 30.535 28.738 0.054 0.000 1.230 475 Q HN 0.575 nan 8.270 nan 0.000 0.450 476 F N -2.397 117.579 119.950 0.043 0.000 2.662 476 F HA 0.705 5.294 4.527 0.103 0.000 0.312 476 F C -0.733 175.121 175.800 0.090 0.000 1.113 476 F CA -1.079 56.969 58.000 0.080 0.000 0.951 476 F CB 1.008 40.087 39.000 0.130 0.000 1.344 476 F HN 0.462 nan 8.300 nan 0.000 0.462 477 T N -0.360 114.329 114.554 0.224 0.000 2.949 477 T HA 0.846 5.259 4.350 0.106 0.000 0.287 477 T C -0.053 174.774 174.700 0.213 0.000 1.034 477 T CA -0.531 61.638 62.100 0.115 0.000 1.018 477 T CB 1.381 70.305 68.868 0.094 0.000 1.135 477 T HN 1.160 nan 8.240 nan 0.000 0.532 478 A N 0.796 123.703 122.820 0.145 0.000 2.425 478 A HA 0.600 4.984 4.320 0.106 0.000 0.242 478 A C 0.626 178.305 177.584 0.158 0.000 1.077 478 A CA -0.375 51.771 52.037 0.181 0.000 0.781 478 A CB -0.367 18.723 19.000 0.151 0.000 1.020 478 A HN 1.553 nan 8.150 nan 0.000 0.494 479 V N -0.566 119.449 119.914 0.169 0.000 2.994 479 V HA 0.765 4.949 4.120 0.106 0.000 0.318 479 V C -2.738 173.396 176.094 0.066 0.000 1.085 479 V CA -2.367 60.002 62.300 0.115 0.000 0.998 479 V CB 0.790 32.688 31.823 0.125 0.000 1.063 479 V HN 0.732 nan 8.190 nan 0.000 0.447 480 P HA 0.450 nan 4.420 nan 0.000 0.271 480 P C -1.262 175.939 177.300 -0.165 0.000 1.218 480 P CA 0.444 63.469 63.100 -0.124 0.000 0.780 480 P CB 0.132 31.772 31.700 -0.100 0.000 0.901 481 H N -0.881 118.056 119.070 -0.222 0.000 2.946 481 H HA 0.698 5.317 4.556 0.106 0.000 0.365 481 H C -2.790 172.313 175.328 -0.375 0.000 1.197 481 H CA -2.685 53.001 56.048 -0.602 0.000 1.131 481 H CB -0.781 28.719 29.762 -0.436 0.000 1.849 481 H HN 0.136 nan 8.280 nan 0.000 0.555 482 P HA 0.046 nan 4.420 nan 0.000 0.270 482 P C -0.314 177.154 177.300 0.279 0.000 1.227 482 P CA -0.315 62.806 63.100 0.036 0.000 0.788 482 P CB 0.449 32.194 31.700 0.075 0.000 0.926 483 N N 1.209 119.999 118.700 0.149 0.000 2.739 483 N HA 0.178 4.982 4.740 0.106 0.000 0.266 483 N C -1.491 174.093 175.510 0.124 0.000 1.168 483 N CA 0.103 53.233 53.050 0.134 0.000 1.055 483 N CB -0.631 37.888 38.487 0.053 0.000 1.393 483 N HN 0.007 nan 8.380 nan 0.000 0.514 484 V N 3.356 123.371 119.914 0.168 0.000 2.638 484 V HA 0.323 4.507 4.120 0.106 0.000 0.306 484 V C -0.118 175.953 176.094 -0.038 0.000 1.052 484 V CA -1.128 61.175 62.300 0.006 0.000 0.885 484 V CB 1.846 33.608 31.823 -0.101 0.000 0.999 484 V HN 0.471 nan 8.190 nan 0.000 0.424 485 K N 4.215 124.561 120.400 -0.090 0.000 2.237 485 K HA 0.533 4.917 4.320 0.106 0.000 0.270 485 K C -2.787 173.743 176.600 -0.116 0.000 1.015 485 K CA -1.613 54.634 56.287 -0.066 0.000 0.949 485 K CB 0.167 32.621 32.500 -0.076 0.000 0.976 485 K HN 0.297 nan 8.250 nan 0.000 0.472 486 P HA -0.020 nan 4.420 nan 0.000 0.269 486 P C -0.266 176.989 177.300 -0.075 0.000 1.209 486 P CA 0.002 63.053 63.100 -0.083 0.000 0.776 486 P CB 0.339 32.001 31.700 -0.064 0.000 0.876 487 M N -0.270 119.303 119.600 -0.045 0.000 2.899 487 M HA -0.309 4.235 4.480 0.106 0.000 0.195 487 M C 1.116 177.381 176.300 -0.058 0.000 0.603 487 M CA 0.896 56.191 55.300 -0.008 0.000 0.712 487 M CB -1.882 30.720 32.600 0.003 0.000 2.569 487 M HN 0.467 nan 8.290 nan 0.000 0.406 488 A N -0.757 121.974 122.820 -0.149 0.000 2.024 488 A HA -0.144 4.240 4.320 0.106 0.000 0.220 488 A C 1.295 178.672 177.584 -0.345 0.000 1.164 488 A CA 1.926 53.777 52.037 -0.311 0.000 0.643 488 A CB -0.457 18.228 19.000 -0.525 0.000 0.806 488 A HN 0.718 nan 8.150 nan 0.000 0.451 489 Y N -1.065 119.193 120.300 -0.069 0.000 2.458 489 Y HA 0.536 5.150 4.550 0.106 0.000 0.256 489 Y C 1.391 177.263 175.900 -0.047 0.000 1.159 489 Y CA -0.301 57.762 58.100 -0.062 0.000 1.261 489 Y CB -0.226 38.192 38.460 -0.069 0.000 1.119 489 Y HN 0.346 nan 8.280 nan 0.000 0.524 490 A N 0.208 123.071 122.820 0.072 0.000 2.242 490 A HA 0.194 4.578 4.320 0.106 0.000 0.304 490 A C 0.332 177.906 177.584 -0.017 0.000 1.100 490 A CA -0.708 51.351 52.037 0.036 0.000 0.860 490 A CB 0.081 19.106 19.000 0.042 0.000 1.168 490 A HN 0.296 nan 8.150 nan 0.000 0.503 491 N N 0.065 118.732 118.700 -0.056 0.000 2.359 491 N HA -0.088 4.715 4.740 0.106 0.000 0.261 491 N C 1.492 176.967 175.510 -0.059 0.000 1.267 491 N CA 0.963 53.971 53.050 -0.070 0.000 0.864 491 N CB 0.725 39.143 38.487 -0.116 0.000 1.063 491 N HN 0.738 nan 8.380 nan 0.000 0.474 492 T N 2.135 116.661 114.554 -0.047 0.000 2.737 492 T HA -0.187 4.226 4.350 0.106 0.000 0.269 492 T C 1.952 176.628 174.700 -0.039 0.000 1.040 492 T CA 0.859 62.934 62.100 -0.041 0.000 1.142 492 T CB -0.041 68.806 68.868 -0.036 0.000 0.861 492 T HN 0.394 nan 8.240 nan 0.000 0.456 493 L N 0.538 121.736 121.223 -0.042 0.000 2.141 493 L HA 0.232 4.636 4.340 0.106 0.000 0.209 493 L C 2.602 179.451 176.870 -0.035 0.000 1.094 493 L CA 1.106 55.925 54.840 -0.035 0.000 0.763 493 L CB -0.806 41.232 42.059 -0.034 0.000 0.908 493 L HN 0.312 nan 8.230 nan 0.000 0.437 494 L N -1.477 119.714 121.223 -0.053 0.000 2.109 494 L HA -0.198 4.206 4.340 0.106 0.000 0.207 494 L C 2.567 179.426 176.870 -0.017 0.000 1.086 494 L CA 0.991 55.806 54.840 -0.041 0.000 0.760 494 L CB -0.500 41.500 42.059 -0.099 0.000 0.910 494 L HN 0.363 nan 8.230 nan 0.000 0.437 495 Q N 0.049 119.831 119.800 -0.028 0.000 2.050 495 Q HA -0.195 4.209 4.340 0.106 0.000 0.202 495 Q C 2.366 178.351 176.000 -0.024 0.000 0.980 495 Q CA 1.326 57.113 55.803 -0.027 0.000 0.840 495 Q CB -0.165 28.550 28.738 -0.040 0.000 0.898 495 Q HN 0.520 nan 8.270 nan 0.000 0.424 496 L N -0.098 121.111 121.223 -0.024 0.000 2.083 496 L HA -0.104 4.299 4.340 0.106 0.000 0.209 496 L C 2.400 179.262 176.870 -0.013 0.000 1.083 496 L CA 1.073 55.901 54.840 -0.020 0.000 0.752 496 L CB -0.899 41.148 42.059 -0.019 0.000 0.899 496 L HN 0.359 nan 8.230 nan 0.000 0.433 497 G N -0.294 108.501 108.800 -0.008 0.000 2.432 497 G HA2 -0.232 3.791 3.960 0.106 0.000 0.219 497 G HA3 -0.232 3.791 3.960 0.106 0.000 0.219 497 G C 1.539 176.441 174.900 0.003 0.000 1.135 497 G CA 0.394 45.495 45.100 0.001 0.000 0.767 497 G HN 0.164 nan 8.290 nan 0.000 0.550 498 M N 1.381 120.980 119.600 -0.002 0.000 2.556 498 M HA 0.199 4.743 4.480 0.106 0.000 0.245 498 M C 1.490 177.779 176.300 -0.018 0.000 1.128 498 M CA 0.094 55.388 55.300 -0.011 0.000 1.069 498 M CB -0.832 31.757 32.600 -0.018 0.000 1.469 498 M HN 0.446 nan 8.290 nan 0.000 0.494 499 M N 0.000 119.591 119.600 -0.016 0.000 2.572 499 M HA 0.000 4.544 4.480 0.106 0.000 0.227 499 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 499 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 499 M HN 0.000 nan 8.290 nan 0.000 0.411