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 2waz_1_X DATA FIRST_RESID 176 DATA SEQUENCE PIVSAWEKGM EAARALMDKY HVDNDLKANF KLLPDQVEAL AAVCKTWLNE DATA SEQUENCE EHRGLQLTFT SNKTFVTMMG RFLQAYLQSF AEVTYKHHEP TGCALWLHRC DATA SEQUENCE AEIEGELKCL HGSIMINKEH VIEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXQISNTD ARCCVHDAAC PANQFSGKSC GMFFSEGAKA QVAFKQIKAF DATA SEQUENCE MQALYPNAQT GHGHLLMPLR CECNSKPGHA PFLGRQLPKL TPFALSNAED DATA SEQUENCE LDADLISDKS VLASVHHPAL IVFQCCNPVY XXXXXXXXGP NCDFKISAPD DATA SEQUENCE LLNALVMVRS LWSENFTELP RMVVPEFKWS TKHQYRPVSL PVAHSDARQN DATA SEQUENCE PFDF 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 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P C 0.000 177.309 177.300 0.015 0.000 1.155 176 P CA 0.000 63.103 63.100 0.004 0.000 0.800 176 P CB 0.000 31.701 31.700 0.001 0.000 0.726 177 I N 0.448 121.028 120.570 0.018 0.000 2.248 177 I HA -0.073 4.097 4.170 -0.001 0.000 0.248 177 I C 0.970 177.111 176.117 0.038 0.000 1.107 177 I CA 1.633 62.948 61.300 0.026 0.000 1.373 177 I CB 0.047 38.063 38.000 0.028 0.000 1.055 177 I HN 0.174 nan 8.210 nan 0.000 0.418 178 V N -0.466 119.475 119.914 0.046 0.000 3.114 178 V HA 0.267 4.386 4.120 -0.001 0.000 0.308 178 V C -0.075 176.063 176.094 0.073 0.000 1.168 178 V CA -0.769 61.573 62.300 0.069 0.000 1.015 178 V CB 2.426 34.295 31.823 0.078 0.000 1.050 178 V HN 0.381 nan 8.190 nan 0.000 0.433 179 S N 2.945 118.709 115.700 0.107 0.000 2.589 179 S HA 0.422 4.892 4.470 -0.001 0.000 0.265 179 S C 1.445 176.117 174.600 0.118 0.000 1.342 179 S CA 0.300 58.566 58.200 0.110 0.000 1.005 179 S CB 1.270 64.557 63.200 0.145 0.000 0.909 179 S HN 1.594 nan 8.310 nan 0.000 0.555 180 A N 1.327 124.199 122.820 0.087 0.000 1.896 180 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 180 A C 1.843 179.509 177.584 0.138 0.000 1.206 180 A CA 2.098 54.177 52.037 0.070 0.000 0.647 180 A CB -1.827 17.191 19.000 0.030 0.000 0.828 180 A HN 1.125 nan 8.150 nan 0.000 0.455 181 W N 0.665 121.969 121.300 0.008 0.000 2.338 181 W HA -0.192 4.468 4.660 -0.000 0.000 0.304 181 W C 2.097 178.664 176.519 0.079 0.000 1.212 181 W CA 2.049 59.419 57.345 0.042 0.000 1.264 181 W CB -0.137 29.340 29.460 0.027 0.000 1.142 181 W HN 0.513 nan 8.180 nan 0.000 0.512 182 E N 0.022 120.423 120.200 0.335 0.000 2.110 182 E HA -0.270 4.080 4.350 -0.001 0.000 0.193 182 E C 2.090 178.700 176.600 0.017 0.000 0.988 182 E CA 1.456 57.939 56.400 0.139 0.000 0.804 182 E CB -0.327 29.526 29.700 0.255 0.000 0.745 182 E HN 0.284 nan 8.360 nan 0.000 0.458 183 K N 0.604 121.045 120.400 0.068 0.000 2.002 183 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 183 K C 2.258 178.961 176.600 0.172 0.000 1.048 183 K CA 1.567 57.916 56.287 0.103 0.000 0.930 183 K CB -0.420 32.108 32.500 0.046 0.000 0.714 183 K HN 0.156 nan 8.250 nan 0.000 0.438 184 G N 1.516 110.383 108.800 0.113 0.000 2.513 184 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.219 184 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.219 184 G C 1.468 176.395 174.900 0.044 0.000 1.160 184 G CA 1.187 46.363 45.100 0.128 0.000 0.767 184 G HN 0.240 nan 8.290 nan 0.000 0.571 185 M N 0.325 119.813 119.600 -0.186 0.000 2.229 185 M HA 0.007 4.487 4.480 -0.001 0.000 0.264 185 M C 2.300 178.576 176.300 -0.041 0.000 1.063 185 M CA 1.155 56.325 55.300 -0.217 0.000 1.114 185 M CB -0.650 31.566 32.600 -0.641 0.000 1.387 185 M HN 0.511 nan 8.290 nan 0.000 0.420 186 E N 0.217 120.422 120.200 0.009 0.000 2.076 186 E HA -0.081 4.269 4.350 -0.001 0.000 0.190 186 E C 1.985 178.627 176.600 0.070 0.000 0.979 186 E CA 0.956 57.385 56.400 0.048 0.000 0.807 186 E CB 0.150 29.898 29.700 0.081 0.000 0.761 186 E HN 0.373 nan 8.360 nan 0.000 0.454 187 A N 1.450 124.356 122.820 0.143 0.000 1.908 187 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 187 A C 2.386 180.010 177.584 0.067 0.000 1.181 187 A CA 1.970 54.082 52.037 0.125 0.000 0.627 187 A CB -0.753 18.286 19.000 0.065 0.000 0.818 187 A HN 0.414 nan 8.150 nan 0.000 0.445 188 A N -0.572 122.279 122.820 0.050 0.000 1.898 188 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 188 A C 2.183 179.700 177.584 -0.112 0.000 1.181 188 A CA 1.974 53.981 52.037 -0.050 0.000 0.620 188 A CB -0.399 18.569 19.000 -0.053 0.000 0.819 188 A HN 0.420 nan 8.150 nan 0.000 0.442 189 R N 0.399 120.869 120.500 -0.051 0.000 2.092 189 R HA 0.033 4.373 4.340 -0.001 0.000 0.231 189 R C 2.113 178.373 176.300 -0.067 0.000 1.119 189 R CA 1.778 57.846 56.100 -0.052 0.000 0.970 189 R CB -1.109 29.188 30.300 -0.006 0.000 0.864 189 R HN 0.382 nan 8.270 nan 0.000 0.440 190 A N 0.834 123.613 122.820 -0.068 0.000 1.859 190 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 190 A C 1.982 179.482 177.584 -0.139 0.000 1.198 190 A CA 1.674 53.640 52.037 -0.118 0.000 0.629 190 A CB -0.860 18.049 19.000 -0.152 0.000 0.830 190 A HN 0.290 nan 8.150 nan 0.000 0.446 191 L N -0.824 120.345 121.223 -0.090 0.000 2.021 191 L HA -0.214 4.126 4.340 -0.001 0.000 0.215 191 L C 2.775 179.671 176.870 0.043 0.000 1.074 191 L CA 2.196 57.045 54.840 0.014 0.000 0.760 191 L CB -0.897 41.181 42.059 0.031 0.000 0.889 191 L HN 0.447 nan 8.230 nan 0.000 0.433 192 M N -1.553 118.017 119.600 -0.050 0.000 2.254 192 M HA -0.144 4.336 4.480 -0.001 0.000 0.265 192 M C 1.634 177.898 176.300 -0.060 0.000 1.066 192 M CA 1.070 56.338 55.300 -0.052 0.000 1.123 192 M CB -0.369 32.158 32.600 -0.122 0.000 1.388 192 M HN 0.218 nan 8.290 nan 0.000 0.425 193 D N 0.459 120.800 120.400 -0.100 0.000 2.120 193 D HA -0.121 4.519 4.640 -0.001 0.000 0.202 193 D C 1.810 177.943 176.300 -0.278 0.000 0.972 193 D CA 1.108 55.029 54.000 -0.132 0.000 0.837 193 D CB -0.291 40.444 40.800 -0.109 0.000 0.989 193 D HN 0.287 nan 8.370 nan 0.000 0.469 194 K N 0.022 120.217 120.400 -0.342 0.000 2.113 194 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 194 K C 1.085 177.138 176.600 -0.911 0.000 1.047 194 K CA 1.194 57.113 56.287 -0.613 0.000 0.928 194 K CB -0.080 32.003 32.500 -0.694 0.000 0.716 194 K HN 0.176 nan 8.250 nan 0.000 0.446 195 Y N -0.061 120.052 120.300 -0.311 0.000 2.532 195 Y HA 0.141 4.691 4.550 -0.001 0.000 0.283 195 Y C -0.383 175.425 175.900 -0.153 0.000 1.181 195 Y CA -0.153 57.807 58.100 -0.234 0.000 1.256 195 Y CB 0.059 38.493 38.460 -0.043 0.000 1.112 195 Y HN 0.144 nan 8.280 nan 0.000 0.521 196 H N -1.406 117.701 119.070 0.061 0.000 2.826 196 H HA -0.138 4.418 4.556 -0.001 0.000 0.306 196 H C 0.294 175.656 175.328 0.057 0.000 1.235 196 H CA 0.490 56.564 56.048 0.045 0.000 1.150 196 H CB -1.731 28.059 29.762 0.046 0.000 1.409 196 H HN 0.286 nan 8.280 nan 0.000 0.420 197 V N -0.010 119.972 119.914 0.114 0.000 2.811 197 V HA 0.205 4.324 4.120 -0.001 0.000 0.302 197 V C 0.974 177.113 176.094 0.075 0.000 1.063 197 V CA -0.046 62.305 62.300 0.086 0.000 1.088 197 V CB 1.385 33.234 31.823 0.044 0.000 0.982 197 V HN 0.388 nan 8.190 nan 0.000 0.485 198 D N 3.953 124.394 120.400 0.068 0.000 2.629 198 D HA -0.087 4.553 4.640 -0.001 0.000 0.228 198 D C 1.154 177.487 176.300 0.056 0.000 1.127 198 D CA 1.524 55.560 54.000 0.060 0.000 0.855 198 D CB 0.233 41.066 40.800 0.055 0.000 1.180 198 D HN 0.754 nan 8.370 nan 0.000 0.484 199 N N 2.319 121.050 118.700 0.053 0.000 2.104 199 N HA -0.182 4.558 4.740 -0.001 0.000 0.190 199 N C 0.712 176.256 175.510 0.057 0.000 1.024 199 N CA 1.046 54.126 53.050 0.051 0.000 0.853 199 N CB 0.065 38.579 38.487 0.045 0.000 1.008 199 N HN 0.521 nan 8.380 nan 0.000 0.424 200 D N 0.984 121.418 120.400 0.056 0.000 2.117 200 D HA -0.064 4.575 4.640 -0.001 0.000 0.198 200 D C 2.114 178.461 176.300 0.079 0.000 0.982 200 D CA 0.558 54.595 54.000 0.062 0.000 0.828 200 D CB -0.285 40.547 40.800 0.053 0.000 0.967 200 D HN 0.232 nan 8.370 nan 0.000 0.464 201 L N 0.763 122.033 121.223 0.079 0.000 2.012 201 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 201 L C 2.445 179.391 176.870 0.126 0.000 1.073 201 L CA 1.309 56.209 54.840 0.100 0.000 0.748 201 L CB -0.286 41.818 42.059 0.074 0.000 0.891 201 L HN 0.012 nan 8.230 nan 0.000 0.431 202 K N -0.186 120.267 120.400 0.087 0.000 2.026 202 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 202 K C 2.223 178.904 176.600 0.136 0.000 1.048 202 K CA 1.446 57.786 56.287 0.088 0.000 0.929 202 K CB -0.285 32.245 32.500 0.049 0.000 0.713 202 K HN 0.286 nan 8.250 nan 0.000 0.439 203 A N 1.876 124.761 122.820 0.109 0.000 1.902 203 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 203 A C 1.587 179.248 177.584 0.128 0.000 1.181 203 A CA 1.893 53.992 52.037 0.105 0.000 0.623 203 A CB -0.632 18.415 19.000 0.079 0.000 0.818 203 A HN 0.398 nan 8.150 nan 0.000 0.443 204 N N -1.972 116.807 118.700 0.132 0.000 2.412 204 N HA 0.142 4.882 4.740 -0.001 0.000 0.184 204 N C 0.003 175.603 175.510 0.150 0.000 1.101 204 N CA -0.320 52.803 53.050 0.122 0.000 0.881 204 N CB 0.039 38.582 38.487 0.093 0.000 0.969 204 N HN 0.463 nan 8.380 nan 0.000 0.459 205 F N 1.993 121.976 119.950 0.054 0.000 2.538 205 F HA 0.061 4.587 4.527 -0.000 0.000 0.371 205 F C 0.760 176.609 175.800 0.082 0.000 1.087 205 F CA 0.245 58.276 58.000 0.052 0.000 1.250 205 F CB 0.668 39.686 39.000 0.030 0.000 1.110 205 F HN -0.185 nan 8.300 nan 0.000 0.570 206 K N 7.547 127.577 120.400 -0.617 0.000 2.619 206 K HA 0.163 4.482 4.320 -0.001 0.000 0.201 206 K C 0.405 176.793 176.600 -0.353 0.000 1.090 206 K CA -0.198 55.956 56.287 -0.222 0.000 1.063 206 K CB 0.217 32.769 32.500 0.087 0.000 0.810 206 K HN 0.908 nan 8.250 nan 0.000 0.506 207 L N 1.164 121.644 121.223 -1.239 0.000 4.179 207 L HA -0.243 4.097 4.340 -0.001 0.000 0.418 207 L C -0.789 175.951 176.870 -0.215 0.000 1.168 207 L CA 0.395 54.865 54.840 -0.617 0.000 0.972 207 L CB -0.650 41.251 42.059 -0.264 0.000 2.005 207 L HN 0.095 nan 8.230 nan 0.000 0.935 208 L N 0.524 121.543 121.223 -0.339 0.000 2.436 208 L HA 0.223 4.562 4.340 -0.001 0.000 0.265 208 L C -0.609 175.999 176.870 -0.436 0.000 1.168 208 L CA -1.288 53.318 54.840 -0.390 0.000 0.815 208 L CB -0.330 41.550 42.059 -0.300 0.000 1.109 208 L HN -0.141 nan 8.230 nan 0.000 0.462 209 P HA -0.168 nan 4.420 nan 0.000 0.217 209 P C 0.696 177.876 177.300 -0.200 0.000 1.148 209 P CA 1.232 64.052 63.100 -0.467 0.000 0.828 209 P CB 0.136 31.376 31.700 -0.767 0.000 0.783 210 D N -1.097 119.191 120.400 -0.187 0.000 2.340 210 D HA -0.081 4.558 4.640 -0.001 0.000 0.220 210 D C 0.401 176.683 176.300 -0.030 0.000 1.039 210 D CA 0.204 54.164 54.000 -0.067 0.000 0.866 210 D CB -0.675 40.100 40.800 -0.042 0.000 0.913 210 D HN 0.200 nan 8.370 nan 0.000 0.523 211 Q N 0.693 120.468 119.800 -0.042 0.000 2.553 211 Q HA 0.242 4.582 4.340 -0.001 0.000 0.221 211 Q C 0.395 176.494 176.000 0.164 0.000 1.219 211 Q CA -0.293 55.542 55.803 0.053 0.000 0.955 211 Q CB 1.623 30.349 28.738 -0.021 0.000 1.399 211 Q HN 0.056 nan 8.270 nan 0.000 0.551 212 V N 1.259 121.240 119.914 0.112 0.000 3.621 212 V HA -0.095 4.024 4.120 -0.001 0.000 0.263 212 V C 1.902 178.048 176.094 0.086 0.000 1.272 212 V CA 0.697 63.055 62.300 0.096 0.000 1.080 212 V CB 0.389 32.237 31.823 0.040 0.000 0.816 212 V HN 0.678 nan 8.190 nan 0.000 0.451 213 E N 1.346 121.603 120.200 0.094 0.000 2.072 213 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 213 E C 2.212 178.847 176.600 0.060 0.000 0.985 213 E CA 1.471 57.914 56.400 0.072 0.000 0.801 213 E CB -0.099 29.645 29.700 0.073 0.000 0.750 213 E HN 0.551 nan 8.360 nan 0.000 0.452 214 A N 0.804 123.669 122.820 0.075 0.000 1.972 214 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 214 A C 2.139 179.673 177.584 -0.083 0.000 1.169 214 A CA 0.992 53.020 52.037 -0.015 0.000 0.635 214 A CB -0.484 18.472 19.000 -0.074 0.000 0.810 214 A HN 0.296 nan 8.150 nan 0.000 0.446 215 L N -1.085 120.098 121.223 -0.066 0.000 2.109 215 L HA -0.075 4.265 4.340 -0.001 0.000 0.207 215 L C 2.988 179.840 176.870 -0.030 0.000 1.086 215 L CA 0.839 55.640 54.840 -0.065 0.000 0.760 215 L CB -0.499 41.554 42.059 -0.010 0.000 0.910 215 L HN 0.391 nan 8.230 nan 0.000 0.437 216 A N 0.238 123.055 122.820 -0.004 0.000 1.969 216 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 216 A C 2.517 180.112 177.584 0.019 0.000 1.169 216 A CA 1.540 53.579 52.037 0.004 0.000 0.635 216 A CB -0.508 18.502 19.000 0.016 0.000 0.810 216 A HN 0.374 nan 8.150 nan 0.000 0.445 217 A N -0.560 122.272 122.820 0.020 0.000 1.929 217 A HA 0.086 4.406 4.320 -0.001 0.000 0.216 217 A C 2.182 179.788 177.584 0.037 0.000 1.176 217 A CA 1.471 53.532 52.037 0.040 0.000 0.628 217 A CB -0.791 18.235 19.000 0.043 0.000 0.816 217 A HN 0.317 nan 8.150 nan 0.000 0.444 218 V N -0.438 119.471 119.914 -0.008 0.000 2.255 218 V HA -0.381 3.739 4.120 -0.001 0.000 0.247 218 V C 2.702 178.723 176.094 -0.122 0.000 1.051 218 V CA 2.293 64.556 62.300 -0.062 0.000 1.018 218 V CB -1.194 30.565 31.823 -0.107 0.000 0.641 218 V HN 0.721 nan 8.190 nan 0.000 0.445 219 C N -0.258 118.995 119.300 -0.078 0.000 2.413 219 C HA -0.190 4.269 4.460 -0.001 0.000 0.277 219 C C 2.815 177.891 174.990 0.145 0.000 1.228 219 C CA 1.498 60.509 59.018 -0.011 0.000 1.731 219 C CB -0.940 26.787 27.740 -0.021 0.000 2.042 219 C HN 0.585 nan 8.230 nan 0.000 0.468 220 K N 1.157 121.627 120.400 0.117 0.000 2.063 220 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 220 K C 1.859 178.558 176.600 0.165 0.000 1.048 220 K CA 2.322 58.699 56.287 0.150 0.000 0.928 220 K CB -0.876 31.692 32.500 0.113 0.000 0.713 220 K HN 0.502 nan 8.250 nan 0.000 0.442 221 T N -0.576 114.069 114.554 0.151 0.000 2.821 221 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 221 T C 1.322 176.160 174.700 0.230 0.000 1.046 221 T CA 1.361 63.575 62.100 0.190 0.000 1.139 221 T CB -0.482 68.529 68.868 0.238 0.000 0.871 221 T HN 0.535 nan 8.240 nan 0.000 0.454 222 W N 1.403 122.663 121.300 -0.066 0.000 2.388 222 W HA -0.043 4.617 4.660 -0.000 0.000 0.294 222 W C 1.608 178.182 176.519 0.093 0.000 1.212 222 W CA 0.339 57.648 57.345 -0.060 0.000 1.271 222 W CB -0.418 28.869 29.460 -0.290 0.000 1.126 222 W HN 0.027 nan 8.180 nan 0.000 0.535 223 L N 1.316 122.702 121.223 0.272 0.000 1.989 223 L HA -0.271 4.069 4.340 -0.001 0.000 0.211 223 L C 2.037 178.924 176.870 0.029 0.000 1.071 223 L CA 2.262 57.180 54.840 0.129 0.000 0.749 223 L CB -1.801 40.411 42.059 0.254 0.000 0.890 223 L HN 0.168 nan 8.230 nan 0.000 0.431 224 N N -1.062 117.675 118.700 0.062 0.000 2.104 224 N HA -0.250 4.489 4.740 -0.001 0.000 0.190 224 N C 1.753 177.254 175.510 -0.015 0.000 1.024 224 N CA 1.309 54.379 53.050 0.033 0.000 0.853 224 N CB -0.018 38.507 38.487 0.063 0.000 1.008 224 N HN 0.483 nan 8.380 nan 0.000 0.424 225 E N 0.649 120.835 120.200 -0.024 0.000 2.076 225 E HA -0.112 4.238 4.350 -0.001 0.000 0.190 225 E C 1.079 177.576 176.600 -0.172 0.000 0.979 225 E CA 0.826 57.200 56.400 -0.045 0.000 0.807 225 E CB 0.348 30.078 29.700 0.050 0.000 0.761 225 E HN 0.313 nan 8.360 nan 0.000 0.454 226 E N -0.817 119.184 120.200 -0.332 0.000 2.473 226 E HA 0.056 4.405 4.350 -0.001 0.000 0.204 226 E C 0.016 176.147 176.600 -0.782 0.000 0.994 226 E CA 0.282 56.343 56.400 -0.565 0.000 0.945 226 E CB 0.739 29.928 29.700 -0.852 0.000 0.990 226 E HN 0.341 nan 8.360 nan 0.000 0.493 227 H N -0.386 118.499 119.070 -0.309 0.000 3.038 227 H HA 0.317 4.873 4.556 -0.001 0.000 0.223 227 H C 0.955 176.214 175.328 -0.115 0.000 1.400 227 H CA -0.293 55.635 56.048 -0.200 0.000 1.153 227 H CB 0.335 29.976 29.762 -0.202 0.000 2.234 227 H HN -0.128 nan 8.280 nan 0.000 0.541 228 R N 0.279 120.750 120.500 -0.048 0.000 2.105 228 R HA -0.066 4.274 4.340 -0.001 0.000 0.239 228 R C 1.705 177.991 176.300 -0.023 0.000 1.135 228 R CA 1.499 57.582 56.100 -0.028 0.000 0.967 228 R CB -0.072 30.202 30.300 -0.043 0.000 0.861 228 R HN 0.429 nan 8.270 nan 0.000 0.442 229 G N 0.535 109.317 108.800 -0.031 0.000 3.233 229 G HA2 0.015 3.974 3.960 -0.001 0.000 0.227 229 G HA3 0.015 3.974 3.960 -0.001 0.000 0.227 229 G C 0.208 175.088 174.900 -0.034 0.000 1.175 229 G CA -0.463 44.617 45.100 -0.033 0.000 0.781 229 G HN 0.069 nan 8.290 nan 0.000 0.542 230 L N 1.089 122.299 121.223 -0.022 0.000 2.640 230 L HA 0.082 4.422 4.340 -0.001 0.000 0.280 230 L C 0.070 176.874 176.870 -0.110 0.000 1.229 230 L CA 0.346 55.153 54.840 -0.056 0.000 0.919 230 L CB 0.238 42.246 42.059 -0.086 0.000 1.168 230 L HN 0.253 nan 8.230 nan 0.000 0.496 231 Q N 5.791 125.522 119.800 -0.115 0.000 2.314 231 Q HA 0.514 4.854 4.340 -0.001 0.000 0.259 231 Q C -1.018 174.867 176.000 -0.192 0.000 0.951 231 Q CA -0.469 55.254 55.803 -0.134 0.000 0.909 231 Q CB 1.656 30.333 28.738 -0.101 0.000 1.236 231 Q HN 0.616 nan 8.270 nan 0.000 0.444 232 L N 1.659 122.748 121.223 -0.223 0.000 2.334 232 L HA 0.586 4.925 4.340 -0.001 0.000 0.275 232 L C -0.169 176.568 176.870 -0.221 0.000 1.036 232 L CA -0.574 54.114 54.840 -0.254 0.000 0.807 232 L CB 1.788 43.683 42.059 -0.273 0.000 1.231 232 L HN 0.556 nan 8.230 nan 0.000 0.438 233 T N 1.648 116.057 114.554 -0.241 0.000 2.847 233 T HA 0.401 4.751 4.350 -0.001 0.000 0.291 233 T C -0.376 174.135 174.700 -0.314 0.000 0.998 233 T CA -0.355 61.509 62.100 -0.394 0.000 0.967 233 T CB 0.572 69.168 68.868 -0.454 0.000 0.954 233 T HN 0.419 nan 8.240 nan 0.000 0.441 234 F N 0.693 120.607 119.950 -0.060 0.000 3.027 234 F HA -0.189 4.338 4.527 -0.000 0.000 0.276 234 F C 0.621 176.344 175.800 -0.128 0.000 0.967 234 F CA 0.194 58.144 58.000 -0.084 0.000 0.929 234 F CB -2.712 36.166 39.000 -0.204 0.000 0.873 234 F HN 0.520 nan 8.300 nan 0.000 0.787 235 T N -0.472 114.102 114.554 0.034 0.000 2.921 235 T HA 0.555 4.905 4.350 -0.001 0.000 0.297 235 T C -0.119 174.578 174.700 -0.006 0.000 1.013 235 T CA -0.303 61.794 62.100 -0.006 0.000 0.990 235 T CB 2.130 70.986 68.868 -0.020 0.000 1.023 235 T HN 0.356 nan 8.240 nan 0.000 0.447 236 S N 2.901 118.593 115.700 -0.013 0.000 2.601 236 S HA 0.249 4.719 4.470 -0.001 0.000 0.271 236 S C 1.216 175.835 174.600 0.031 0.000 1.305 236 S CA -0.534 57.669 58.200 0.004 0.000 1.022 236 S CB 0.652 63.851 63.200 -0.002 0.000 0.940 236 S HN 0.563 nan 8.310 nan 0.000 0.525 237 N N 2.238 120.960 118.700 0.037 0.000 2.061 237 N HA -0.174 4.566 4.740 -0.001 0.000 0.193 237 N C 1.598 177.176 175.510 0.113 0.000 1.030 237 N CA 1.785 54.879 53.050 0.073 0.000 0.856 237 N CB -0.553 37.965 38.487 0.051 0.000 1.023 237 N HN 0.850 nan 8.380 nan 0.000 0.424 238 K N 0.501 120.941 120.400 0.067 0.000 2.057 238 K HA -0.060 4.260 4.320 -0.001 0.000 0.207 238 K C 1.612 178.236 176.600 0.040 0.000 1.049 238 K CA 1.489 57.810 56.287 0.057 0.000 0.931 238 K CB -0.103 32.423 32.500 0.042 0.000 0.714 238 K HN 0.087 nan 8.250 nan 0.000 0.440 239 T N 0.859 115.407 114.554 -0.010 0.000 2.777 239 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 239 T C 1.406 176.083 174.700 -0.039 0.000 1.040 239 T CA 1.251 63.281 62.100 -0.117 0.000 1.141 239 T CB -0.382 68.249 68.868 -0.395 0.000 0.868 239 T HN 0.276 nan 8.240 nan 0.000 0.444 240 F N 1.983 121.886 119.950 -0.079 0.000 2.069 240 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 240 F C 2.286 178.100 175.800 0.025 0.000 1.113 240 F CA 0.894 58.885 58.000 -0.015 0.000 1.214 240 F CB -0.676 38.327 39.000 0.005 0.000 0.978 240 F HN -0.102 nan 8.300 nan 0.000 0.474 241 V N -0.158 119.813 119.914 0.094 0.000 2.407 241 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 241 V C 2.300 178.364 176.094 -0.051 0.000 1.055 241 V CA 2.396 64.709 62.300 0.020 0.000 1.049 241 V CB -1.018 30.875 31.823 0.118 0.000 0.662 241 V HN 0.455 nan 8.190 nan 0.000 0.455 242 T N -0.264 114.271 114.554 -0.032 0.000 2.746 242 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 242 T C 1.939 176.576 174.700 -0.105 0.000 1.039 242 T CA 1.448 63.527 62.100 -0.036 0.000 1.142 242 T CB -0.259 68.617 68.868 0.014 0.000 0.866 242 T HN 0.205 nan 8.240 nan 0.000 0.444 243 M N 0.562 120.067 119.600 -0.159 0.000 2.132 243 M HA 0.104 4.583 4.480 -0.001 0.000 0.263 243 M C 2.358 178.485 176.300 -0.289 0.000 1.065 243 M CA 1.336 56.464 55.300 -0.287 0.000 1.122 243 M CB -1.169 31.300 32.600 -0.219 0.000 1.365 243 M HN 0.302 nan 8.290 nan 0.000 0.411 244 M N -0.193 119.274 119.600 -0.222 0.000 2.073 244 M HA -0.178 4.301 4.480 -0.001 0.000 0.258 244 M C 2.281 178.553 176.300 -0.048 0.000 1.070 244 M CA 2.015 57.253 55.300 -0.103 0.000 1.103 244 M CB -1.172 31.310 32.600 -0.197 0.000 1.321 244 M HN 0.436 nan 8.290 nan 0.000 0.405 245 G N 0.152 108.906 108.800 -0.076 0.000 2.476 245 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 245 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 245 G C 1.600 176.471 174.900 -0.049 0.000 1.164 245 G CA 0.891 45.967 45.100 -0.041 0.000 0.768 245 G HN 0.415 nan 8.290 nan 0.000 0.560 246 R N -0.714 119.698 120.500 -0.147 0.000 2.081 246 R HA -0.032 4.307 4.340 -0.001 0.000 0.235 246 R C 2.406 178.602 176.300 -0.173 0.000 1.131 246 R CA 1.302 57.278 56.100 -0.207 0.000 0.960 246 R CB -0.522 29.554 30.300 -0.374 0.000 0.856 246 R HN 0.398 nan 8.270 nan 0.000 0.436 247 F N 0.893 120.817 119.950 -0.043 0.000 2.186 247 F HA -0.099 4.427 4.527 -0.000 0.000 0.299 247 F C 2.298 178.107 175.800 0.015 0.000 1.090 247 F CA 0.644 58.614 58.000 -0.049 0.000 1.307 247 F CB -0.619 38.373 39.000 -0.013 0.000 1.019 247 F HN -0.013 nan 8.300 nan 0.000 0.489 248 L N -0.148 121.198 121.223 0.205 0.000 2.046 248 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 248 L C 2.560 179.512 176.870 0.136 0.000 1.077 248 L CA 1.519 56.464 54.840 0.176 0.000 0.747 248 L CB -0.495 41.622 42.059 0.096 0.000 0.896 248 L HN 0.245 nan 8.230 nan 0.000 0.432 249 Q N -0.448 119.406 119.800 0.089 0.000 2.096 249 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 249 Q C 2.103 178.133 176.000 0.050 0.000 0.982 249 Q CA 1.981 57.839 55.803 0.092 0.000 0.850 249 Q CB -0.056 28.729 28.738 0.078 0.000 0.901 249 Q HN 0.631 nan 8.270 nan 0.000 0.422 250 A N -0.340 122.467 122.820 -0.021 0.000 1.902 250 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 250 A C 1.678 179.115 177.584 -0.246 0.000 1.181 250 A CA 1.309 53.264 52.037 -0.136 0.000 0.623 250 A CB -0.852 18.019 19.000 -0.215 0.000 0.818 250 A HN 0.522 nan 8.150 nan 0.000 0.443 251 Y N -0.913 119.252 120.300 -0.225 0.000 2.314 251 Y HA -0.070 4.479 4.550 -0.001 0.000 0.293 251 Y C 2.189 177.803 175.900 -0.477 0.000 1.129 251 Y CA 0.744 58.512 58.100 -0.554 0.000 1.201 251 Y CB -0.306 37.547 38.460 -1.013 0.000 0.999 251 Y HN 0.181 nan 8.280 nan 0.000 0.541 252 L N 0.273 121.491 121.223 -0.007 0.000 2.012 252 L HA -0.272 4.068 4.340 -0.001 0.000 0.210 252 L C 2.178 179.160 176.870 0.187 0.000 1.073 252 L CA 1.885 56.836 54.840 0.185 0.000 0.748 252 L CB -1.258 40.933 42.059 0.220 0.000 0.891 252 L HN 0.315 nan 8.230 nan 0.000 0.431 253 Q N -1.636 118.226 119.800 0.102 0.000 2.119 253 Q HA -0.129 4.211 4.340 -0.001 0.000 0.201 253 Q C 2.215 178.237 176.000 0.037 0.000 0.972 253 Q CA 1.652 57.505 55.803 0.083 0.000 0.847 253 Q CB -0.033 28.747 28.738 0.069 0.000 0.903 253 Q HN 0.479 nan 8.270 nan 0.000 0.433 254 S N 0.969 116.662 115.700 -0.012 0.000 2.356 254 S HA -0.167 4.303 4.470 -0.001 0.000 0.223 254 S C 1.536 176.161 174.600 0.041 0.000 1.032 254 S CA 1.103 59.286 58.200 -0.027 0.000 1.005 254 S CB -0.494 62.650 63.200 -0.092 0.000 0.867 254 S HN 0.377 nan 8.310 nan 0.000 0.449 255 F N 2.879 122.788 119.950 -0.069 0.000 2.027 255 F HA -0.272 4.254 4.527 -0.001 0.000 0.297 255 F C 2.236 178.057 175.800 0.034 0.000 1.129 255 F CA 1.623 59.634 58.000 0.018 0.000 1.195 255 F CB -0.739 38.330 39.000 0.116 0.000 0.960 255 F HN 0.189 nan 8.300 nan 0.000 0.485 256 A N -0.378 122.486 122.820 0.074 0.000 2.235 256 A HA 0.038 4.358 4.320 -0.001 0.000 0.208 256 A C 0.895 178.436 177.584 -0.072 0.000 1.172 256 A CA 0.713 52.712 52.037 -0.064 0.000 0.786 256 A CB -0.911 18.161 19.000 0.121 0.000 0.804 256 A HN 0.620 nan 8.150 nan 0.000 0.479 257 E N -1.051 119.113 120.200 -0.061 0.000 2.360 257 E HA -0.173 4.176 4.350 -0.001 0.000 0.238 257 E C -0.078 176.488 176.600 -0.056 0.000 1.186 257 E CA 0.557 56.922 56.400 -0.058 0.000 0.719 257 E CB -2.085 27.574 29.700 -0.070 0.000 1.236 257 E HN 0.825 nan 8.360 nan 0.000 0.386 258 V N -0.363 119.523 119.914 -0.048 0.000 2.394 258 V HA 0.734 4.854 4.120 -0.001 0.000 0.282 258 V C 0.150 176.144 176.094 -0.167 0.000 1.031 258 V CA 0.549 62.779 62.300 -0.118 0.000 0.881 258 V CB 1.907 33.673 31.823 -0.094 0.000 0.982 258 V HN 0.277 nan 8.190 nan 0.000 0.451 259 T N 3.597 118.000 114.554 -0.251 0.000 2.893 259 T HA 0.685 5.034 4.350 -0.001 0.000 0.291 259 T C -1.274 173.237 174.700 -0.316 0.000 1.028 259 T CA -0.504 61.485 62.100 -0.186 0.000 0.995 259 T CB 1.661 70.478 68.868 -0.085 0.000 1.051 259 T HN 0.662 nan 8.240 nan 0.000 0.470 260 Y N 1.466 121.787 120.300 0.036 0.000 2.345 260 Y HA 0.458 5.007 4.550 -0.001 0.000 0.331 260 Y C 0.815 176.783 175.900 0.113 0.000 0.959 260 Y CA -1.033 57.106 58.100 0.065 0.000 1.204 260 Y CB 1.520 39.988 38.460 0.014 0.000 1.135 260 Y HN 0.664 nan 8.280 nan 0.000 0.477 261 K N 3.638 124.138 120.400 0.168 0.000 2.489 261 K HA -0.066 4.253 4.320 -0.001 0.000 0.278 261 K C 0.087 176.708 176.600 0.035 0.000 1.000 261 K CA 0.694 56.960 56.287 -0.035 0.000 1.012 261 K CB 0.101 32.527 32.500 -0.123 0.000 0.903 261 K HN 0.916 nan 8.250 nan 0.000 0.485 262 H N 1.391 120.478 119.070 0.028 0.000 3.415 262 H HA -0.171 4.384 4.556 -0.001 0.000 0.213 262 H C -0.656 174.489 175.328 -0.304 0.000 1.091 262 H CA 0.951 56.924 56.048 -0.126 0.000 1.182 262 H CB -1.490 28.163 29.762 -0.181 0.000 1.160 262 H HN 0.694 nan 8.280 nan 0.000 0.319 263 H N 0.605 119.735 119.070 0.100 0.000 2.380 263 H HA 0.147 4.703 4.556 -0.001 0.000 0.231 263 H C 0.396 175.756 175.328 0.053 0.000 1.415 263 H CA -0.313 55.778 56.048 0.071 0.000 1.433 263 H CB 1.279 31.082 29.762 0.068 0.000 1.544 263 H HN 0.201 nan 8.280 nan 0.000 0.503 264 E N 3.594 123.846 120.200 0.088 0.000 2.376 264 E HA 0.024 4.373 4.350 -0.001 0.000 0.266 264 E C -1.564 175.062 176.600 0.043 0.000 1.009 264 E CA -1.321 55.108 56.400 0.049 0.000 0.902 264 E CB 1.512 31.219 29.700 0.011 0.000 0.972 264 E HN 0.267 nan 8.360 nan 0.000 0.439 265 P HA -0.085 nan 4.420 nan 0.000 0.221 265 P C 1.223 178.488 177.300 -0.057 0.000 1.155 265 P CA 1.232 64.338 63.100 0.010 0.000 0.812 265 P CB -0.013 31.695 31.700 0.012 0.000 0.801 266 T N -3.845 110.667 114.554 -0.070 0.000 2.951 266 T HA 0.111 4.460 4.350 -0.001 0.000 0.268 266 T C 1.689 176.271 174.700 -0.196 0.000 1.073 266 T CA 1.161 63.157 62.100 -0.173 0.000 1.134 266 T CB -1.427 67.456 68.868 0.025 0.000 0.884 266 T HN 0.243 nan 8.240 nan 0.000 0.479 267 G N 0.353 109.096 108.800 -0.096 0.000 2.160 267 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.251 267 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.251 267 G C 0.177 175.022 174.900 -0.091 0.000 1.008 267 G CA 0.014 45.056 45.100 -0.096 0.000 0.724 267 G HN 0.817 nan 8.290 nan 0.000 0.514 268 C N -0.891 118.387 119.300 -0.038 0.000 2.973 268 C HA 1.064 5.524 4.460 -0.001 0.000 0.329 268 C C 0.589 175.613 174.990 0.057 0.000 1.327 268 C CA 0.146 59.164 59.018 0.000 0.000 1.632 268 C CB 1.672 29.466 27.740 0.089 0.000 2.098 268 C HN 1.532 nan 8.230 nan 0.000 0.469 269 A N 0.249 123.121 122.820 0.086 0.000 2.593 269 A HA 0.847 5.167 4.320 -0.001 0.000 0.290 269 A C -2.169 175.549 177.584 0.223 0.000 1.126 269 A CA -0.299 51.839 52.037 0.168 0.000 0.695 269 A CB 0.770 19.921 19.000 0.251 0.000 1.290 269 A HN 0.601 nan 8.150 nan 0.000 0.414 270 L N 1.073 122.469 121.223 0.290 0.000 2.277 270 L HA 0.419 4.759 4.340 -0.001 0.000 0.284 270 L C -1.085 176.144 176.870 0.599 0.000 1.028 270 L CA -0.215 54.848 54.840 0.372 0.000 0.835 270 L CB 0.731 42.916 42.059 0.210 0.000 1.215 270 L HN 0.705 nan 8.230 nan 0.000 0.425 271 W N 6.146 127.657 121.300 0.353 0.000 2.314 271 W HA 0.407 5.067 4.660 -0.000 0.000 0.310 271 W C -0.744 175.911 176.519 0.227 0.000 1.075 271 W CA -1.585 55.947 57.345 0.313 0.000 1.253 271 W CB 1.141 30.694 29.460 0.155 0.000 1.238 271 W HN 0.349 nan 8.180 nan 0.000 0.440 272 L N 8.094 129.331 121.223 0.024 0.000 2.462 272 L HA 0.107 4.447 4.340 -0.001 0.000 0.283 272 L C 1.384 177.860 176.870 -0.657 0.000 1.166 272 L CA 0.566 55.086 54.840 -0.534 0.000 0.964 272 L CB -0.495 41.299 42.059 -0.442 0.000 1.294 272 L HN 0.682 nan 8.230 nan 0.000 0.449 273 H N 2.426 120.945 119.070 -0.919 0.000 2.403 273 H HA 0.174 4.730 4.556 -0.001 0.000 0.298 273 H C 0.852 175.756 175.328 -0.707 0.000 1.059 273 H CA 0.712 55.879 56.048 -1.468 0.000 1.363 273 H CB -0.160 28.618 29.762 -1.641 0.000 1.410 273 H HN 0.569 nan 8.280 nan 0.000 0.528 274 R N -1.198 118.917 120.500 -0.642 0.000 3.770 274 R HA -0.183 4.157 4.340 -0.001 0.000 0.305 274 R C -0.033 176.152 176.300 -0.192 0.000 1.184 274 R CA 0.614 56.523 56.100 -0.317 0.000 0.823 274 R CB -2.601 27.580 30.300 -0.198 0.000 1.285 274 R HN 0.521 nan 8.270 nan 0.000 0.499 275 C N -0.567 118.651 119.300 -0.136 0.000 2.697 275 C HA 0.298 4.757 4.460 -0.001 0.000 0.267 275 C C 1.841 176.715 174.990 -0.194 0.000 1.278 275 C CA 0.586 59.383 59.018 -0.368 0.000 1.708 275 C CB 0.113 27.087 27.740 -1.277 0.000 1.860 275 C HN 0.634 nan 8.230 nan 0.000 0.589 276 A N -0.435 122.372 122.820 -0.022 0.000 2.594 276 A HA 0.271 4.591 4.320 -0.001 0.000 0.287 276 A C 1.419 178.983 177.584 -0.033 0.000 1.227 276 A CA 0.026 52.055 52.037 -0.012 0.000 0.952 276 A CB -0.177 18.851 19.000 0.048 0.000 1.161 276 A HN 0.543 nan 8.150 nan 0.000 0.524 277 E N -0.462 119.704 120.200 -0.057 0.000 2.162 277 E HA 0.250 4.599 4.350 -0.001 0.000 0.193 277 E C -0.369 176.208 176.600 -0.039 0.000 0.953 277 E CA 0.552 56.921 56.400 -0.052 0.000 0.849 277 E CB 0.317 29.975 29.700 -0.071 0.000 0.810 277 E HN 0.615 nan 8.360 nan 0.000 0.470 278 I N 1.462 122.005 120.570 -0.044 0.000 2.465 278 I HA 0.154 4.323 4.170 -0.001 0.000 0.291 278 I C -0.469 175.629 176.117 -0.032 0.000 1.014 278 I CA -0.852 60.428 61.300 -0.033 0.000 1.093 278 I CB 2.041 40.022 38.000 -0.031 0.000 1.267 278 I HN -0.121 nan 8.210 nan 0.000 0.431 279 E N 3.948 124.135 120.200 -0.022 0.000 2.417 279 E HA 0.282 4.632 4.350 -0.001 0.000 0.261 279 E C 1.087 177.675 176.600 -0.019 0.000 1.000 279 E CA 1.361 57.750 56.400 -0.018 0.000 0.919 279 E CB 0.513 30.208 29.700 -0.009 0.000 0.955 279 E HN 0.767 nan 8.360 nan 0.000 0.455 280 G N 3.743 112.530 108.800 -0.022 0.000 2.189 280 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.267 280 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.267 280 G C 0.213 175.096 174.900 -0.027 0.000 0.975 280 G CA 0.567 45.654 45.100 -0.022 0.000 0.644 280 G HN 0.563 nan 8.290 nan 0.000 0.537 281 E N 0.040 120.218 120.200 -0.037 0.000 2.158 281 E HA 0.649 4.998 4.350 -0.001 0.000 0.271 281 E C 0.039 176.602 176.600 -0.060 0.000 0.911 281 E CA -0.808 55.571 56.400 -0.036 0.000 0.767 281 E CB 0.657 30.340 29.700 -0.030 0.000 1.120 281 E HN 0.305 nan 8.360 nan 0.000 0.405 282 L N 3.627 124.829 121.223 -0.034 0.000 2.330 282 L HA 0.549 4.889 4.340 -0.001 0.000 0.271 282 L C -0.202 176.683 176.870 0.025 0.000 1.013 282 L CA -0.865 53.949 54.840 -0.043 0.000 0.816 282 L CB 1.708 43.789 42.059 0.036 0.000 1.287 282 L HN 0.407 nan 8.230 nan 0.000 0.435 283 K N 0.723 121.143 120.400 0.034 0.000 2.318 283 K HA 0.562 4.882 4.320 -0.001 0.000 0.249 283 K C -0.660 176.156 176.600 0.360 0.000 0.942 283 K CA -0.760 55.620 56.287 0.155 0.000 0.808 283 K CB 2.112 34.689 32.500 0.129 0.000 1.189 283 K HN 0.747 nan 8.250 nan 0.000 0.428 284 C N 0.079 119.575 119.300 0.327 0.000 2.534 284 C HA 0.380 4.840 4.460 -0.001 0.000 0.398 284 C C 1.691 176.841 174.990 0.267 0.000 1.609 284 C CA -0.933 58.266 59.018 0.301 0.000 1.916 284 C CB -0.426 27.415 27.740 0.168 0.000 1.954 284 C HN 0.679 nan 8.230 nan 0.000 0.508 285 L N 0.484 121.631 121.223 -0.128 0.000 2.362 285 L HA -0.028 4.312 4.340 -0.001 0.000 0.219 285 L C 2.349 179.198 176.870 -0.036 0.000 1.134 285 L CA 1.735 56.371 54.840 -0.339 0.000 0.807 285 L CB -2.166 39.647 42.059 -0.411 0.000 0.927 285 L HN 0.779 nan 8.230 nan 0.000 0.447 286 H N -0.462 118.498 119.070 -0.185 0.000 2.545 286 H HA 0.132 4.688 4.556 -0.001 0.000 0.282 286 H C 1.757 177.137 175.328 0.087 0.000 1.020 286 H CA 0.800 56.711 56.048 -0.229 0.000 1.243 286 H CB -0.042 29.520 29.762 -0.334 0.000 1.377 286 H HN 0.391 nan 8.280 nan 0.000 0.581 287 G N 0.296 109.285 108.800 0.315 0.000 2.162 287 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.260 287 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.260 287 G C 0.378 175.395 174.900 0.194 0.000 0.976 287 G CA 0.465 45.751 45.100 0.309 0.000 0.655 287 G HN 0.615 nan 8.290 nan 0.000 0.533 288 S N -0.352 115.445 115.700 0.162 0.000 2.651 288 S HA 0.753 5.222 4.470 -0.001 0.000 0.291 288 S C 0.507 175.149 174.600 0.071 0.000 1.141 288 S CA -0.472 57.776 58.200 0.081 0.000 1.027 288 S CB 2.350 65.561 63.200 0.018 0.000 1.043 288 S HN 1.673 nan 8.310 nan 0.000 0.530 289 I N 0.200 120.790 120.570 0.034 0.000 2.872 289 I HA 0.216 4.386 4.170 -0.001 0.000 0.291 289 I C -0.144 175.990 176.117 0.029 0.000 1.216 289 I CA -0.219 61.100 61.300 0.030 0.000 1.424 289 I CB 0.144 38.150 38.000 0.009 0.000 1.351 289 I HN 0.643 nan 8.210 nan 0.000 0.592 290 M N 6.392 126.023 119.600 0.051 0.000 2.216 290 M HA 0.392 4.871 4.480 -0.001 0.000 0.356 290 M C -0.416 175.899 176.300 0.026 0.000 1.205 290 M CA -0.540 54.792 55.300 0.053 0.000 1.122 290 M CB 1.088 33.752 32.600 0.107 0.000 1.571 290 M HN 0.451 nan 8.290 nan 0.000 0.464 291 I N 2.333 122.910 120.570 0.013 0.000 2.472 291 I HA 0.165 4.334 4.170 -0.001 0.000 0.290 291 I C 0.107 176.233 176.117 0.015 0.000 1.016 291 I CA -0.333 60.968 61.300 0.003 0.000 1.348 291 I CB 0.747 38.739 38.000 -0.014 0.000 1.417 291 I HN 0.695 nan 8.210 nan 0.000 0.521 292 N N 4.988 123.695 118.700 0.011 0.000 2.497 292 N HA 0.151 4.891 4.740 -0.001 0.000 0.271 292 N C -0.402 175.124 175.510 0.027 0.000 1.142 292 N CA 0.056 53.116 53.050 0.017 0.000 0.965 292 N CB 0.855 39.349 38.487 0.011 0.000 1.077 292 N HN 0.346 nan 8.380 nan 0.000 0.462 293 K N 1.317 121.745 120.400 0.047 0.000 2.395 293 K HA 0.294 4.613 4.320 -0.001 0.000 0.247 293 K C -0.877 175.775 176.600 0.087 0.000 0.973 293 K CA -0.643 55.687 56.287 0.072 0.000 0.828 293 K CB 2.076 34.655 32.500 0.132 0.000 1.272 293 K HN 0.517 nan 8.250 nan 0.000 0.439 294 E N 1.448 121.701 120.200 0.088 0.000 2.227 294 E HA 0.083 4.433 4.350 -0.001 0.000 0.282 294 E C -1.131 175.587 176.600 0.197 0.000 1.015 294 E CA -0.209 56.258 56.400 0.111 0.000 0.823 294 E CB 0.761 30.502 29.700 0.067 0.000 1.081 294 E HN 0.428 nan 8.360 nan 0.000 0.396 295 H N 4.203 123.329 119.070 0.093 0.000 2.762 295 H HA 0.300 4.856 4.556 -0.001 0.000 0.310 295 H C -1.028 174.336 175.328 0.061 0.000 1.004 295 H CA -0.987 55.129 56.048 0.113 0.000 1.267 295 H CB 1.158 31.075 29.762 0.259 0.000 1.437 295 H HN 0.335 nan 8.280 nan 0.000 0.498 296 V N 5.487 125.391 119.914 -0.017 0.000 2.370 296 V HA 0.486 4.606 4.120 -0.001 0.000 0.279 296 V C -0.332 175.638 176.094 -0.207 0.000 1.029 296 V CA -0.449 61.785 62.300 -0.109 0.000 0.870 296 V CB 0.578 32.382 31.823 -0.031 0.000 0.984 296 V HN 0.544 nan 8.190 nan 0.000 0.451 297 I N 4.316 124.732 120.570 -0.258 0.000 2.562 297 I HA 0.686 4.856 4.170 -0.001 0.000 0.301 297 I C 0.253 176.305 176.117 -0.108 0.000 1.003 297 I CA -0.516 60.658 61.300 -0.210 0.000 1.127 297 I CB 1.922 39.764 38.000 -0.264 0.000 1.304 297 I HN 0.675 nan 8.210 nan 0.000 0.446 331 I N 2.379 122.912 120.570 -0.062 0.000 2.389 331 I HA 0.423 4.592 4.170 -0.001 0.000 0.288 331 I C -0.229 175.845 176.117 -0.072 0.000 0.999 331 I CA -0.745 60.516 61.300 -0.064 0.000 1.129 331 I CB 2.226 40.180 38.000 -0.075 0.000 1.288 331 I HN 0.454 nan 8.210 nan 0.000 0.444 332 S N 5.401 121.074 115.700 -0.044 0.000 2.415 332 S HA 0.307 4.777 4.470 -0.001 0.000 0.313 332 S C -0.114 174.477 174.600 -0.016 0.000 1.067 332 S CA -0.615 57.568 58.200 -0.028 0.000 1.099 332 S CB -0.127 63.065 63.200 -0.013 0.000 0.991 332 S HN 0.434 nan 8.310 nan 0.000 0.491 333 N N 2.470 121.166 118.700 -0.008 0.000 2.437 333 N HA 0.115 4.855 4.740 -0.001 0.000 0.243 333 N C 1.038 176.577 175.510 0.049 0.000 1.041 333 N CA -0.052 53.013 53.050 0.024 0.000 0.940 333 N CB 1.540 40.058 38.487 0.051 0.000 1.133 333 N HN 0.626 nan 8.380 nan 0.000 0.506 334 T N -2.371 112.201 114.554 0.031 0.000 3.129 334 T HA 0.029 4.379 4.350 -0.001 0.000 0.251 334 T C 0.630 175.347 174.700 0.029 0.000 1.117 334 T CA 0.173 62.292 62.100 0.031 0.000 1.034 334 T CB 0.196 69.074 68.868 0.018 0.000 0.968 334 T HN 0.184 nan 8.240 nan 0.000 0.526 335 D N 1.115 121.531 120.400 0.027 0.000 2.623 335 D HA 0.502 5.142 4.640 -0.001 0.000 0.252 335 D C 0.544 176.845 176.300 0.002 0.000 1.294 335 D CA -0.461 53.547 54.000 0.013 0.000 0.824 335 D CB 0.110 40.913 40.800 0.005 0.000 1.070 335 D HN 0.527 nan 8.370 nan 0.000 0.487 336 A N 0.659 123.486 122.820 0.012 0.000 2.406 336 A HA 0.577 4.896 4.320 -0.001 0.000 0.243 336 A C 0.203 177.737 177.584 -0.082 0.000 1.082 336 A CA -0.035 51.958 52.037 -0.074 0.000 0.786 336 A CB 0.461 19.481 19.000 0.034 0.000 1.029 336 A HN 0.189 nan 8.150 nan 0.000 0.495 337 R N -0.124 120.252 120.500 -0.207 0.000 2.628 337 R HA 0.502 4.842 4.340 -0.001 0.000 0.288 337 R C -0.890 175.359 176.300 -0.086 0.000 0.980 337 R CA -0.317 55.745 56.100 -0.063 0.000 0.891 337 R CB 0.841 31.191 30.300 0.084 0.000 1.188 337 R HN 1.033 nan 8.270 nan 0.000 0.450 338 C N -0.822 118.514 119.300 0.060 0.000 2.707 338 C HA 0.557 5.017 4.460 -0.001 0.000 0.313 338 C C 1.139 176.175 174.990 0.076 0.000 1.209 338 C CA -1.188 57.915 59.018 0.142 0.000 1.635 338 C CB 1.247 29.078 27.740 0.150 0.000 2.206 338 C HN 0.975 nan 8.230 nan 0.000 0.485 339 C N 2.556 121.914 119.300 0.095 0.000 2.502 339 C HA 0.112 4.572 4.460 -0.001 0.000 0.404 339 C C 2.022 177.009 174.990 -0.005 0.000 1.409 339 C CA 0.985 60.048 59.018 0.076 0.000 1.648 339 C CB -0.512 27.314 27.740 0.144 0.000 2.571 339 C HN 1.079 nan 8.230 nan 0.000 0.601 340 V N 6.350 126.205 119.914 -0.097 0.000 2.594 340 V HA -0.136 3.984 4.120 -0.001 0.000 0.253 340 V C 2.200 178.132 176.094 -0.269 0.000 1.069 340 V CA 2.096 64.273 62.300 -0.204 0.000 1.082 340 V CB -0.855 30.795 31.823 -0.289 0.000 0.680 340 V HN 0.968 nan 8.190 nan 0.000 0.469 341 H N -0.614 118.361 119.070 -0.158 0.000 2.545 341 H HA -0.012 4.543 4.556 -0.001 0.000 0.282 341 H C 1.005 176.291 175.328 -0.070 0.000 1.020 341 H CA 1.230 57.203 56.048 -0.124 0.000 1.243 341 H CB 0.140 29.805 29.762 -0.161 0.000 1.377 341 H HN 0.538 nan 8.280 nan 0.000 0.581 342 D N 0.024 120.434 120.400 0.016 0.000 2.402 342 D HA 0.155 4.795 4.640 -0.001 0.000 0.216 342 D C 1.897 178.154 176.300 -0.072 0.000 1.128 342 D CA 0.081 54.053 54.000 -0.046 0.000 0.833 342 D CB 0.321 41.062 40.800 -0.098 0.000 0.971 342 D HN 0.209 nan 8.370 nan 0.000 0.503 343 A N 0.916 123.700 122.820 -0.061 0.000 1.978 343 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 343 A C 2.093 179.645 177.584 -0.052 0.000 1.170 343 A CA 1.851 53.853 52.037 -0.058 0.000 0.636 343 A CB -0.137 18.821 19.000 -0.069 0.000 0.810 343 A HN 0.237 nan 8.150 nan 0.000 0.448 344 A N -1.863 120.926 122.820 -0.052 0.000 2.308 344 A HA 0.350 4.670 4.320 -0.001 0.000 0.217 344 A C 0.828 178.376 177.584 -0.060 0.000 1.216 344 A CA 0.214 52.224 52.037 -0.046 0.000 0.864 344 A CB -0.610 18.371 19.000 -0.032 0.000 0.902 344 A HN 0.488 nan 8.150 nan 0.000 0.499 345 C N 0.779 120.025 119.300 -0.090 0.000 2.534 345 C HA 0.461 4.921 4.460 -0.001 0.000 0.385 345 C C -2.047 172.855 174.990 -0.146 0.000 1.264 345 C CA -1.164 57.777 59.018 -0.128 0.000 2.342 345 C CB 0.315 27.938 27.740 -0.195 0.000 2.564 345 C HN 0.343 nan 8.230 nan 0.000 0.603 346 P HA 0.115 nan 4.420 nan 0.000 0.269 346 P C -0.417 176.707 177.300 -0.292 0.000 1.205 346 P CA 0.397 63.401 63.100 -0.159 0.000 0.780 346 P CB 0.306 31.924 31.700 -0.136 0.000 0.858 347 A N 2.792 125.453 122.820 -0.265 0.000 2.566 347 A HA 0.046 4.365 4.320 -0.001 0.000 0.245 347 A C 1.119 178.101 177.584 -1.003 0.000 1.056 347 A CA 0.657 52.393 52.037 -0.501 0.000 0.757 347 A CB -1.197 17.660 19.000 -0.237 0.000 0.979 347 A HN 0.740 nan 8.150 nan 0.000 0.508 348 N N -0.382 117.250 118.700 -1.781 0.000 2.829 348 N HA -0.154 4.586 4.740 -0.001 0.000 0.250 348 N C -0.299 174.502 175.510 -1.181 0.000 1.090 348 N CA 1.831 53.803 53.050 -1.796 0.000 0.781 348 N CB -1.397 36.262 38.487 -1.380 0.000 1.124 348 N HN 0.877 nan 8.380 nan 0.000 0.559 349 Q N -0.688 118.446 119.800 -1.110 0.000 2.348 349 Q HA 0.651 4.991 4.340 -0.001 0.000 0.271 349 Q C -0.792 174.647 176.000 -0.935 0.000 1.067 349 Q CA -0.538 54.830 55.803 -0.725 0.000 0.839 349 Q CB 1.257 29.792 28.738 -0.338 0.000 1.354 349 Q HN 0.197 nan 8.270 nan 0.000 0.447 350 F N 0.125 119.841 119.950 -0.391 0.000 2.565 350 F HA 0.370 4.896 4.527 -0.001 0.000 0.313 350 F C 0.358 176.009 175.800 -0.247 0.000 1.091 350 F CA -0.887 56.817 58.000 -0.494 0.000 0.915 350 F CB 2.011 40.268 39.000 -1.239 0.000 1.208 350 F HN 0.502 nan 8.300 nan 0.000 0.453 351 S N 0.540 116.271 115.700 0.053 0.000 2.693 351 S HA 0.473 4.943 4.470 -0.001 0.000 0.276 351 S C 1.203 175.909 174.600 0.177 0.000 1.192 351 S CA -0.161 58.098 58.200 0.099 0.000 0.994 351 S CB 1.357 64.602 63.200 0.076 0.000 1.012 351 S HN 0.927 nan 8.310 nan 0.000 0.550 352 G N 0.008 108.906 108.800 0.163 0.000 2.564 352 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.216 352 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.216 352 G C 0.988 175.982 174.900 0.157 0.000 1.124 352 G CA 0.277 45.477 45.100 0.167 0.000 0.764 352 G HN 0.730 nan 8.290 nan 0.000 0.550 353 K N 0.054 120.531 120.400 0.129 0.000 2.374 353 K HA 0.184 4.503 4.320 -0.001 0.000 0.202 353 K C 0.886 177.530 176.600 0.074 0.000 1.040 353 K CA -0.223 56.101 56.287 0.061 0.000 1.085 353 K CB 0.683 33.134 32.500 -0.082 0.000 0.873 353 K HN 0.170 nan 8.250 nan 0.000 0.539 354 S N 0.725 116.537 115.700 0.186 0.000 2.568 354 S HA -0.040 4.430 4.470 -0.001 0.000 0.282 354 S C 1.430 176.216 174.600 0.309 0.000 1.338 354 S CA -0.520 57.825 58.200 0.242 0.000 1.045 354 S CB 0.488 63.835 63.200 0.244 0.000 0.873 354 S HN 0.502 nan 8.310 nan 0.000 0.516 355 C N 2.106 121.551 119.300 0.241 0.000 2.618 355 C HA 0.569 5.029 4.460 -0.001 0.000 0.264 355 C C 1.756 176.837 174.990 0.151 0.000 1.334 355 C CA -0.073 59.005 59.018 0.100 0.000 1.731 355 C CB -1.288 26.229 27.740 -0.371 0.000 1.852 355 C HN 1.346 nan 8.230 nan 0.000 0.566 356 G N 0.316 109.186 108.800 0.118 0.000 2.159 356 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.227 356 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.227 356 G C -0.156 174.707 174.900 -0.061 0.000 0.986 356 G CA 0.317 45.349 45.100 -0.113 0.000 0.651 356 G HN 0.639 nan 8.290 nan 0.000 0.523 357 M N 0.246 119.908 119.600 0.103 0.000 2.209 357 M HA 0.770 5.250 4.480 -0.001 0.000 0.355 357 M C -0.906 175.468 176.300 0.124 0.000 1.171 357 M CA -0.967 54.334 55.300 0.001 0.000 1.069 357 M CB 0.929 33.470 32.600 -0.099 0.000 1.622 357 M HN 0.301 nan 8.290 nan 0.000 0.459 358 F N 4.646 124.441 119.950 -0.259 0.000 2.628 358 F HA 0.618 5.144 4.527 -0.000 0.000 0.309 358 F C -2.381 173.180 175.800 -0.398 0.000 1.108 358 F CA -0.846 57.015 58.000 -0.233 0.000 0.971 358 F CB 1.388 40.385 39.000 -0.006 0.000 1.279 358 F HN 0.437 nan 8.300 nan 0.000 0.441 359 F N 3.491 122.992 119.950 -0.747 0.000 2.529 359 F HA 0.395 4.922 4.527 -0.000 0.000 0.320 359 F C 0.911 176.171 175.800 -0.900 0.000 1.118 359 F CA -0.671 57.008 58.000 -0.534 0.000 0.915 359 F CB 1.923 40.808 39.000 -0.191 0.000 1.161 359 F HN 0.458 nan 8.300 nan 0.000 0.445 360 S N 0.612 116.177 115.700 -0.225 0.000 2.414 360 S HA -0.049 4.421 4.470 -0.001 0.000 0.227 360 S C 0.292 174.898 174.600 0.011 0.000 1.022 360 S CA 0.713 58.921 58.200 0.013 0.000 0.958 360 S CB -0.219 63.147 63.200 0.277 0.000 0.797 360 S HN 0.674 nan 8.310 nan 0.000 0.493 361 E N -0.026 120.185 120.200 0.017 0.000 2.402 361 E HA 0.424 4.773 4.350 -0.001 0.000 0.244 361 E C 0.753 177.336 176.600 -0.028 0.000 0.945 361 E CA -0.388 56.012 56.400 0.000 0.000 0.774 361 E CB 0.936 30.638 29.700 0.002 0.000 1.296 361 E HN 0.129 nan 8.360 nan 0.000 0.414 362 G N 3.261 112.044 108.800 -0.027 0.000 2.513 362 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.219 362 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.219 362 G C 1.376 176.227 174.900 -0.081 0.000 1.160 362 G CA 1.218 46.290 45.100 -0.047 0.000 0.767 362 G HN 0.593 nan 8.290 nan 0.000 0.571 363 A N 0.456 123.248 122.820 -0.047 0.000 1.897 363 A HA 0.066 4.386 4.320 -0.001 0.000 0.215 363 A C 2.216 179.775 177.584 -0.042 0.000 1.181 363 A CA 2.073 54.087 52.037 -0.037 0.000 0.620 363 A CB -0.385 18.605 19.000 -0.016 0.000 0.821 363 A HN 0.420 nan 8.150 nan 0.000 0.443 364 K N -0.152 120.220 120.400 -0.046 0.000 2.097 364 K HA -0.058 4.262 4.320 -0.001 0.000 0.206 364 K C 2.103 178.645 176.600 -0.097 0.000 1.049 364 K CA 1.204 57.464 56.287 -0.045 0.000 0.933 364 K CB -0.340 32.143 32.500 -0.028 0.000 0.717 364 K HN 0.343 nan 8.250 nan 0.000 0.442 365 A N 1.046 123.745 122.820 -0.201 0.000 1.883 365 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 365 A C 2.112 179.620 177.584 -0.125 0.000 1.186 365 A CA 1.921 53.731 52.037 -0.379 0.000 0.624 365 A CB -0.747 17.653 19.000 -1.000 0.000 0.822 365 A HN 0.582 nan 8.150 nan 0.000 0.444 366 Q N -0.488 119.250 119.800 -0.102 0.000 2.167 366 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 366 Q C 1.876 177.880 176.000 0.007 0.000 0.970 366 Q CA 1.555 57.343 55.803 -0.025 0.000 0.855 366 Q CB -0.194 28.509 28.738 -0.059 0.000 0.911 366 Q HN 0.403 nan 8.270 nan 0.000 0.438 367 V N 0.798 120.708 119.914 -0.005 0.000 2.343 367 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 367 V C 2.292 178.385 176.094 -0.001 0.000 1.051 367 V CA 1.828 64.145 62.300 0.028 0.000 1.036 367 V CB -0.943 30.914 31.823 0.056 0.000 0.654 367 V HN 0.533 nan 8.190 nan 0.000 0.451 368 A N -0.786 122.004 122.820 -0.051 0.000 1.930 368 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 368 A C 2.018 179.463 177.584 -0.232 0.000 1.175 368 A CA 1.584 53.531 52.037 -0.149 0.000 0.627 368 A CB -0.640 18.214 19.000 -0.243 0.000 0.815 368 A HN 0.485 nan 8.150 nan 0.000 0.443 369 F N 0.267 120.086 119.950 -0.218 0.000 2.186 369 F HA -0.075 4.452 4.527 -0.001 0.000 0.299 369 F C 2.303 177.978 175.800 -0.210 0.000 1.090 369 F CA 1.648 59.485 58.000 -0.272 0.000 1.307 369 F CB -0.102 38.689 39.000 -0.347 0.000 1.019 369 F HN 0.097 nan 8.300 nan 0.000 0.489 370 K N -0.175 120.188 120.400 -0.063 0.000 2.097 370 K HA -0.223 4.097 4.320 -0.001 0.000 0.206 370 K C 2.179 178.597 176.600 -0.303 0.000 1.049 370 K CA 1.080 57.188 56.287 -0.299 0.000 0.933 370 K CB -0.305 31.804 32.500 -0.652 0.000 0.717 370 K HN 0.193 nan 8.250 nan 0.000 0.442 371 Q N 1.264 120.991 119.800 -0.122 0.000 2.050 371 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 371 Q C 2.117 178.156 176.000 0.064 0.000 0.980 371 Q CA 1.444 57.279 55.803 0.054 0.000 0.840 371 Q CB -0.138 28.630 28.738 0.050 0.000 0.898 371 Q HN 0.274 nan 8.270 nan 0.000 0.424 372 I N 1.117 121.682 120.570 -0.009 0.000 2.353 372 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 372 I C 2.397 178.616 176.117 0.169 0.000 1.119 372 I CA 1.441 62.778 61.300 0.061 0.000 1.417 372 I CB -0.355 37.626 38.000 -0.032 0.000 1.078 372 I HN 0.121 nan 8.210 nan 0.000 0.421 373 K N 0.571 121.039 120.400 0.113 0.000 2.026 373 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 373 K C 2.085 178.720 176.600 0.058 0.000 1.048 373 K CA 1.595 57.950 56.287 0.113 0.000 0.929 373 K CB -0.309 32.250 32.500 0.098 0.000 0.713 373 K HN 0.383 nan 8.250 nan 0.000 0.439 374 A N 0.277 123.146 122.820 0.081 0.000 1.969 374 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 374 A C 1.938 179.607 177.584 0.141 0.000 1.169 374 A CA 0.988 53.091 52.037 0.110 0.000 0.635 374 A CB -0.695 18.449 19.000 0.240 0.000 0.810 374 A HN 0.512 nan 8.150 nan 0.000 0.445 375 F N 0.140 120.116 119.950 0.043 0.000 2.146 375 F HA -0.125 4.402 4.527 -0.001 0.000 0.298 375 F C 2.228 178.064 175.800 0.060 0.000 1.096 375 F CA 1.939 59.966 58.000 0.046 0.000 1.275 375 F CB -0.207 38.825 39.000 0.054 0.000 1.008 375 F HN 0.151 nan 8.300 nan 0.000 0.480 376 M N -0.417 119.297 119.600 0.191 0.000 2.156 376 M HA -0.208 4.272 4.480 -0.001 0.000 0.264 376 M C 2.164 178.499 176.300 0.059 0.000 1.067 376 M CA 1.549 56.967 55.300 0.197 0.000 1.131 376 M CB -0.534 32.245 32.600 0.300 0.000 1.368 376 M HN 0.137 nan 8.290 nan 0.000 0.416 377 Q N 0.189 119.846 119.800 -0.238 0.000 2.112 377 Q HA -0.186 4.154 4.340 -0.001 0.000 0.206 377 Q C 2.166 178.121 176.000 -0.075 0.000 0.987 377 Q CA 1.842 57.443 55.803 -0.337 0.000 0.858 377 Q CB -0.369 28.178 28.738 -0.319 0.000 0.905 377 Q HN 0.599 nan 8.270 nan 0.000 0.420 378 A N 0.388 123.143 122.820 -0.109 0.000 1.968 378 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 378 A C 1.908 179.363 177.584 -0.215 0.000 1.169 378 A CA 0.950 52.904 52.037 -0.139 0.000 0.638 378 A CB -0.232 18.666 19.000 -0.170 0.000 0.812 378 A HN 0.350 nan 8.150 nan 0.000 0.446 379 L N -2.435 118.602 121.223 -0.310 0.000 2.416 379 L HA 0.242 4.581 4.340 -0.001 0.000 0.216 379 L C -0.141 176.329 176.870 -0.665 0.000 1.098 379 L CA 1.008 55.540 54.840 -0.514 0.000 0.840 379 L CB -0.383 41.281 42.059 -0.659 0.000 0.981 379 L HN 0.354 nan 8.230 nan 0.000 0.462 380 Y N 0.573 120.906 120.300 0.054 0.000 2.638 380 Y HA 0.416 4.966 4.550 -0.000 0.000 0.367 380 Y C -1.662 174.364 175.900 0.211 0.000 1.001 380 Y CA -2.316 55.861 58.100 0.128 0.000 1.133 380 Y CB -0.010 38.545 38.460 0.158 0.000 1.199 380 Y HN 0.092 nan 8.280 nan 0.000 0.642 381 P HA -0.133 nan 4.420 nan 0.000 0.218 381 P C 0.439 177.847 177.300 0.180 0.000 1.148 381 P CA 1.514 64.713 63.100 0.164 0.000 0.822 381 P CB 0.487 32.226 31.700 0.066 0.000 0.784 382 N N -0.483 118.299 118.700 0.137 0.000 2.251 382 N HA 0.192 4.932 4.740 -0.001 0.000 0.217 382 N C 0.343 175.875 175.510 0.035 0.000 1.124 382 N CA -0.114 52.986 53.050 0.083 0.000 0.843 382 N CB 0.069 38.592 38.487 0.060 0.000 1.024 382 N HN 0.079 nan 8.380 nan 0.000 0.501 383 A N 0.662 123.479 122.820 -0.006 0.000 2.540 383 A HA 0.016 4.336 4.320 -0.001 0.000 0.239 383 A C 1.142 178.605 177.584 -0.201 0.000 1.061 383 A CA 0.149 52.083 52.037 -0.171 0.000 0.758 383 A CB 0.430 19.176 19.000 -0.424 0.000 0.991 383 A HN 0.285 nan 8.150 nan 0.000 0.502 384 Q N 0.472 120.191 119.800 -0.135 0.000 2.250 384 Q HA 0.091 4.431 4.340 -0.001 0.000 0.200 384 Q C 0.484 176.416 176.000 -0.114 0.000 0.941 384 Q CA 1.279 57.024 55.803 -0.096 0.000 0.872 384 Q CB 0.190 28.895 28.738 -0.055 0.000 0.965 384 Q HN 0.922 nan 8.270 nan 0.000 0.480 385 T N -4.486 109.979 114.554 -0.148 0.000 2.900 385 T HA 0.640 4.990 4.350 -0.001 0.000 0.303 385 T C 0.562 175.183 174.700 -0.131 0.000 1.142 385 T CA -0.284 61.754 62.100 -0.104 0.000 1.007 385 T CB 1.978 70.801 68.868 -0.076 0.000 1.156 385 T HN 0.246 nan 8.240 nan 0.000 0.490 386 G N 0.330 109.139 108.800 0.014 0.000 2.218 386 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.216 386 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.216 386 G C 0.645 175.682 174.900 0.230 0.000 0.994 386 G CA 0.480 45.639 45.100 0.098 0.000 0.637 386 G HN 0.964 nan 8.290 nan 0.000 0.505 387 H N 0.349 119.483 119.070 0.106 0.000 2.457 387 H HA 0.050 4.605 4.556 -0.001 0.000 0.297 387 H C 2.573 177.955 175.328 0.090 0.000 1.092 387 H CA 0.804 56.916 56.048 0.106 0.000 1.309 387 H CB 0.228 30.039 29.762 0.081 0.000 1.382 387 H HN 0.445 nan 8.280 nan 0.000 0.535 388 G N -1.092 107.791 108.800 0.139 0.000 3.233 388 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.234 388 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.234 388 G C -0.472 174.244 174.900 -0.306 0.000 1.137 388 G CA -0.247 44.767 45.100 -0.144 0.000 0.763 388 G HN 0.318 nan 8.290 nan 0.000 0.549 389 H N -0.451 118.642 119.070 0.038 0.000 2.473 389 H HA 0.480 5.036 4.556 -0.001 0.000 0.327 389 H C -0.633 174.855 175.328 0.267 0.000 1.105 389 H CA -0.602 55.513 56.048 0.111 0.000 1.280 389 H CB 2.336 32.162 29.762 0.107 0.000 1.450 389 H HN 0.084 nan 8.280 nan 0.000 0.492 390 L N 4.282 125.787 121.223 0.470 0.000 2.264 390 L HA 0.230 4.569 4.340 -0.001 0.000 0.289 390 L C -0.745 176.368 176.870 0.405 0.000 1.044 390 L CA -0.237 54.870 54.840 0.445 0.000 0.807 390 L CB 0.488 42.828 42.059 0.468 0.000 1.192 390 L HN 0.617 nan 8.230 nan 0.000 0.425 391 L N 7.612 129.029 121.223 0.323 0.000 2.530 391 L HA 0.213 4.552 4.340 -0.001 0.000 0.273 391 L C -0.250 176.740 176.870 0.200 0.000 1.141 391 L CA 0.280 55.272 54.840 0.253 0.000 0.905 391 L CB 0.013 42.210 42.059 0.229 0.000 1.202 391 L HN 0.883 nan 8.230 nan 0.000 0.473 392 M N 6.511 126.134 119.600 0.037 0.000 2.446 392 M HA 0.653 5.133 4.480 -0.001 0.000 0.294 392 M C -2.874 173.194 176.300 -0.387 0.000 1.158 392 M CA -1.963 53.100 55.300 -0.395 0.000 0.899 392 M CB 2.426 34.912 32.600 -0.190 0.000 1.687 392 M HN 0.127 nan 8.290 nan 0.000 0.455 393 P HA 0.258 nan 4.420 nan 0.000 0.279 393 P C -0.365 176.755 177.300 -0.300 0.000 1.239 393 P CA -0.450 62.462 63.100 -0.314 0.000 0.789 393 P CB 1.455 33.034 31.700 -0.201 0.000 0.933 394 L N 1.224 122.323 121.223 -0.206 0.000 2.554 394 L HA 0.227 4.567 4.340 -0.001 0.000 0.225 394 L C 1.084 177.844 176.870 -0.184 0.000 1.104 394 L CA 0.464 55.201 54.840 -0.170 0.000 0.866 394 L CB -0.118 41.899 42.059 -0.070 0.000 1.047 394 L HN 0.336 nan 8.230 nan 0.000 0.468 395 R N -0.389 119.956 120.500 -0.260 0.000 2.621 395 R HA 0.430 4.770 4.340 -0.001 0.000 0.284 395 R C -0.702 175.259 176.300 -0.565 0.000 0.998 395 R CA -0.611 55.309 56.100 -0.300 0.000 0.895 395 R CB 2.068 32.249 30.300 -0.199 0.000 1.195 395 R HN 0.091 nan 8.270 nan 0.000 0.450 396 C N -0.348 118.599 119.300 -0.588 0.000 2.566 396 C HA 0.417 4.877 4.460 -0.001 0.000 0.401 396 C C 1.816 176.585 174.990 -0.369 0.000 2.232 396 C CA -0.708 57.797 59.018 -0.856 0.000 1.808 396 C CB 0.580 27.913 27.740 -0.678 0.000 2.068 396 C HN 0.913 nan 8.230 nan 0.000 0.441 397 E N -0.036 120.049 120.200 -0.191 0.000 2.077 397 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 397 E C 2.099 178.624 176.600 -0.125 0.000 0.989 397 E CA 1.885 58.232 56.400 -0.088 0.000 0.800 397 E CB -0.420 29.271 29.700 -0.015 0.000 0.746 397 E HN 0.719 nan 8.360 nan 0.000 0.452 398 C N 2.170 121.350 119.300 -0.200 0.000 2.403 398 C HA -0.114 4.346 4.460 -0.001 0.000 0.277 398 C C 1.779 176.675 174.990 -0.157 0.000 1.248 398 C CA 1.085 59.949 59.018 -0.256 0.000 1.762 398 C CB -1.119 26.266 27.740 -0.592 0.000 2.014 398 C HN 0.541 nan 8.230 nan 0.000 0.486 399 N N 0.173 118.754 118.700 -0.198 0.000 2.338 399 N HA 0.015 4.755 4.740 -0.001 0.000 0.251 399 N C 0.801 176.201 175.510 -0.183 0.000 1.199 399 N CA 0.750 53.570 53.050 -0.384 0.000 0.879 399 N CB -0.646 37.544 38.487 -0.495 0.000 1.159 399 N HN 0.559 nan 8.380 nan 0.000 0.514 400 S N -0.139 115.496 115.700 -0.108 0.000 2.447 400 S HA -0.010 4.459 4.470 -0.001 0.000 0.233 400 S C 0.577 175.185 174.600 0.013 0.000 1.006 400 S CA 0.454 58.619 58.200 -0.058 0.000 0.957 400 S CB -0.190 62.981 63.200 -0.047 0.000 0.773 400 S HN 0.263 nan 8.310 nan 0.000 0.507 401 K N 1.880 122.317 120.400 0.062 0.000 2.159 401 K HA 0.377 4.697 4.320 -0.001 0.000 0.266 401 K C -2.209 174.479 176.600 0.147 0.000 0.975 401 K CA -2.504 53.847 56.287 0.107 0.000 0.865 401 K CB 1.423 33.986 32.500 0.106 0.000 1.087 401 K HN -0.078 nan 8.250 nan 0.000 0.446 402 P HA -0.132 nan 4.420 nan 0.000 0.218 402 P C 0.827 178.085 177.300 -0.070 0.000 1.149 402 P CA 0.955 64.032 63.100 -0.038 0.000 0.817 402 P CB 0.179 31.733 31.700 -0.242 0.000 0.785 403 G N 0.084 108.844 108.800 -0.066 0.000 3.262 403 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.228 403 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.228 403 G C 0.484 175.293 174.900 -0.152 0.000 1.197 403 G CA -0.272 44.748 45.100 -0.133 0.000 0.819 403 G HN 0.403 nan 8.290 nan 0.000 0.531 404 H N -0.393 118.661 119.070 -0.026 0.000 2.998 404 H HA 0.293 4.849 4.556 -0.000 0.000 0.353 404 H C 0.497 175.827 175.328 0.004 0.000 1.099 404 H CA -0.198 55.857 56.048 0.013 0.000 1.393 404 H CB 0.575 30.376 29.762 0.065 0.000 1.343 404 H HN 0.055 nan 8.280 nan 0.000 0.609 405 A N 4.571 127.423 122.820 0.053 0.000 2.566 405 A HA 0.142 4.462 4.320 -0.001 0.000 0.245 405 A C -1.904 175.730 177.584 0.083 0.000 1.056 405 A CA -0.971 51.079 52.037 0.022 0.000 0.757 405 A CB -0.707 18.343 19.000 0.084 0.000 0.979 405 A HN 0.653 nan 8.150 nan 0.000 0.508 406 P HA 0.308 nan 4.420 nan 0.000 0.267 406 P C -0.651 176.670 177.300 0.036 0.000 1.200 406 P CA 0.516 63.533 63.100 -0.139 0.000 0.772 406 P CB 0.124 31.726 31.700 -0.162 0.000 0.855 407 F N 0.323 120.291 119.950 0.030 0.000 2.626 407 F HA 0.617 5.144 4.527 -0.001 0.000 0.311 407 F C -1.275 174.482 175.800 -0.071 0.000 1.088 407 F CA -1.616 56.372 58.000 -0.020 0.000 0.949 407 F CB 0.261 39.245 39.000 -0.027 0.000 1.322 407 F HN -0.050 nan 8.300 nan 0.000 0.461 408 L N 1.608 122.933 121.223 0.171 0.000 2.448 408 L HA 0.870 5.210 4.340 -0.001 0.000 0.258 408 L C 0.995 177.833 176.870 -0.054 0.000 1.104 408 L CA 0.522 55.363 54.840 0.001 0.000 0.800 408 L CB 0.525 42.591 42.059 0.011 0.000 1.241 408 L HN 1.200 nan 8.230 nan 0.000 0.472 409 G N 0.676 109.244 108.800 -0.386 0.000 2.542 409 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.235 409 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.235 409 G C -0.059 174.193 174.900 -1.081 0.000 1.286 409 G CA -0.015 44.554 45.100 -0.886 0.000 0.904 409 G HN 0.737 nan 8.290 nan 0.000 0.577 410 R N 0.450 120.544 120.500 -0.677 0.000 2.590 410 R HA 0.326 4.665 4.340 -0.001 0.000 0.274 410 R C 0.921 177.205 176.300 -0.026 0.000 1.061 410 R CA 0.118 56.078 56.100 -0.233 0.000 1.081 410 R CB 0.259 30.538 30.300 -0.035 0.000 0.984 410 R HN 0.495 nan 8.270 nan 0.000 0.448 411 Q N 3.419 123.218 119.800 -0.002 0.000 2.219 411 Q HA 0.248 4.588 4.340 -0.001 0.000 0.209 411 Q C -0.384 175.638 176.000 0.037 0.000 0.854 411 Q CA 0.190 55.996 55.803 0.004 0.000 0.960 411 Q CB 0.612 29.319 28.738 -0.052 0.000 1.116 411 Q HN 0.515 nan 8.270 nan 0.000 0.500 412 L N 0.379 121.611 121.223 0.015 0.000 2.393 412 L HA 0.471 4.810 4.340 -0.001 0.000 0.260 412 L C -2.504 174.335 176.870 -0.052 0.000 1.002 412 L CA -2.383 52.426 54.840 -0.053 0.000 0.818 412 L CB 2.478 44.472 42.059 -0.109 0.000 1.369 412 L HN -0.256 nan 8.230 nan 0.000 0.412 413 P HA -0.065 nan 4.420 nan 0.000 0.261 413 P C -0.892 176.470 177.300 0.104 0.000 1.173 413 P CA 0.213 63.287 63.100 -0.043 0.000 0.760 413 P CB 0.359 32.002 31.700 -0.095 0.000 0.783 414 K N 3.605 124.087 120.400 0.137 0.000 2.436 414 K HA 0.148 4.467 4.320 -0.001 0.000 0.275 414 K C -0.497 176.263 176.600 0.267 0.000 0.999 414 K CA -0.157 56.238 56.287 0.179 0.000 0.980 414 K CB 0.136 32.745 32.500 0.183 0.000 0.919 414 K HN 0.417 nan 8.250 nan 0.000 0.484 415 L N 3.870 125.245 121.223 0.253 0.000 2.298 415 L HA 0.369 4.709 4.340 -0.001 0.000 0.284 415 L C -1.338 175.699 176.870 0.279 0.000 1.013 415 L CA -0.169 54.823 54.840 0.253 0.000 0.824 415 L CB 1.699 43.976 42.059 0.363 0.000 1.221 415 L HN 0.672 nan 8.230 nan 0.000 0.418 416 T N 5.057 119.708 114.554 0.161 0.000 2.928 416 T HA 0.423 4.773 4.350 -0.001 0.000 0.296 416 T C -2.796 172.002 174.700 0.164 0.000 1.000 416 T CA -1.075 61.199 62.100 0.290 0.000 0.989 416 T CB 1.848 70.963 68.868 0.412 0.000 1.005 416 T HN 0.347 nan 8.240 nan 0.000 0.442 417 P HA 0.447 nan 4.420 nan 0.000 0.276 417 P C -1.165 176.300 177.300 0.276 0.000 1.235 417 P CA -0.497 62.639 63.100 0.061 0.000 0.772 417 P CB 0.317 31.987 31.700 -0.050 0.000 0.871 418 F N 1.444 121.257 119.950 -0.228 0.000 2.467 418 F HA 0.520 5.047 4.527 -0.001 0.000 0.336 418 F C 0.812 176.534 175.800 -0.130 0.000 1.123 418 F CA -1.713 56.081 58.000 -0.343 0.000 0.964 418 F CB 1.212 39.615 39.000 -0.995 0.000 1.136 418 F HN 0.311 nan 8.300 nan 0.000 0.447 419 A N 4.203 127.067 122.820 0.072 0.000 2.498 419 A HA 0.418 4.738 4.320 -0.001 0.000 0.239 419 A C -0.204 177.535 177.584 0.259 0.000 1.068 419 A CA -0.208 51.901 52.037 0.120 0.000 0.766 419 A CB -0.030 18.999 19.000 0.047 0.000 1.003 419 A HN 0.779 nan 8.150 nan 0.000 0.497 420 L N 3.760 125.110 121.223 0.212 0.000 2.475 420 L HA 0.108 4.448 4.340 -0.001 0.000 0.253 420 L C 1.746 178.679 176.870 0.105 0.000 1.137 420 L CA 0.068 55.022 54.840 0.189 0.000 1.058 420 L CB 0.151 42.274 42.059 0.107 0.000 1.382 420 L HN 1.075 nan 8.230 nan 0.000 0.416 421 S N 1.111 116.875 115.700 0.108 0.000 2.422 421 S HA -0.362 4.108 4.470 -0.001 0.000 0.248 421 S C 1.360 175.984 174.600 0.039 0.000 1.069 421 S CA 2.333 60.570 58.200 0.061 0.000 1.214 421 S CB -0.610 62.624 63.200 0.057 0.000 1.122 421 S HN 0.740 nan 8.310 nan 0.000 0.432 422 N N 2.189 120.908 118.700 0.032 0.000 2.520 422 N HA 0.187 4.927 4.740 -0.001 0.000 0.185 422 N C 1.613 177.126 175.510 0.004 0.000 1.068 422 N CA 0.568 53.626 53.050 0.013 0.000 0.911 422 N CB -0.340 38.150 38.487 0.004 0.000 0.961 422 N HN 0.661 nan 8.380 nan 0.000 0.446 423 A N 0.976 123.800 122.820 0.007 0.000 2.209 423 A HA -0.089 4.231 4.320 -0.001 0.000 0.212 423 A C 1.701 179.283 177.584 -0.004 0.000 1.158 423 A CA 0.776 52.810 52.037 -0.005 0.000 0.742 423 A CB -0.088 18.909 19.000 -0.006 0.000 0.790 423 A HN 0.354 nan 8.150 nan 0.000 0.472 424 E N -0.693 119.509 120.200 0.005 0.000 2.166 424 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 424 E C 0.868 177.469 176.600 0.002 0.000 0.967 424 E CA 0.302 56.705 56.400 0.005 0.000 0.840 424 E CB -0.179 29.527 29.700 0.010 0.000 0.795 424 E HN 0.447 nan 8.360 nan 0.000 0.470 425 D N 0.902 121.303 120.400 0.001 0.000 2.411 425 D HA -0.058 4.582 4.640 -0.001 0.000 0.226 425 D C -0.016 176.281 176.300 -0.005 0.000 0.988 425 D CA 0.451 54.451 54.000 -0.001 0.000 0.938 425 D CB 0.083 40.882 40.800 -0.000 0.000 0.883 425 D HN 0.090 nan 8.370 nan 0.000 0.525 426 L N 0.377 121.595 121.223 -0.007 0.000 2.360 426 L HA 0.180 4.520 4.340 -0.001 0.000 0.271 426 L C -0.010 176.854 176.870 -0.010 0.000 1.057 426 L CA -0.706 54.127 54.840 -0.012 0.000 0.803 426 L CB 1.703 43.751 42.059 -0.020 0.000 1.207 426 L HN -0.244 nan 8.230 nan 0.000 0.445 427 D N 1.680 122.073 120.400 -0.011 0.000 2.443 427 D HA 0.305 4.945 4.640 -0.001 0.000 0.221 427 D C 0.725 177.020 176.300 -0.008 0.000 1.097 427 D CA -0.247 53.749 54.000 -0.006 0.000 0.865 427 D CB 1.751 42.548 40.800 -0.005 0.000 1.034 427 D HN 0.539 nan 8.370 nan 0.000 0.511 428 A N 3.722 126.540 122.820 -0.002 0.000 2.131 428 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 428 A C 1.528 179.115 177.584 0.005 0.000 1.158 428 A CA 1.181 53.218 52.037 -0.001 0.000 0.665 428 A CB -0.092 18.930 19.000 0.036 0.000 0.795 428 A HN 0.573 nan 8.150 nan 0.000 0.460 429 D N -0.637 119.766 120.400 0.005 0.000 2.305 429 D HA 0.036 4.676 4.640 -0.001 0.000 0.206 429 D C 1.605 177.905 176.300 -0.001 0.000 0.974 429 D CA 0.306 54.310 54.000 0.006 0.000 0.871 429 D CB -0.068 40.736 40.800 0.006 0.000 0.947 429 D HN 0.387 nan 8.370 nan 0.000 0.516 430 L N 0.590 121.809 121.223 -0.006 0.000 2.554 430 L HA 0.149 4.489 4.340 -0.001 0.000 0.226 430 L C 0.391 177.253 176.870 -0.013 0.000 1.137 430 L CA 0.439 55.274 54.840 -0.009 0.000 0.863 430 L CB 0.194 42.246 42.059 -0.011 0.000 0.985 430 L HN -0.135 nan 8.230 nan 0.000 0.451 431 I N -1.034 119.526 120.570 -0.016 0.000 2.354 431 I HA 0.074 4.243 4.170 -0.001 0.000 0.292 431 I C 1.069 177.174 176.117 -0.020 0.000 0.989 431 I CA -0.070 61.215 61.300 -0.024 0.000 1.188 431 I CB 1.838 39.813 38.000 -0.041 0.000 1.342 431 I HN -0.068 nan 8.210 nan 0.000 0.457 432 S N 1.704 117.393 115.700 -0.018 0.000 2.506 432 S HA 0.059 4.529 4.470 -0.001 0.000 0.219 432 S C 0.597 175.185 174.600 -0.020 0.000 1.031 432 S CA -0.302 57.890 58.200 -0.014 0.000 0.911 432 S CB 0.037 63.231 63.200 -0.010 0.000 0.812 432 S HN 0.651 nan 8.310 nan 0.000 0.497 433 D N 2.921 123.306 120.400 -0.026 0.000 2.368 433 D HA 0.086 4.725 4.640 -0.001 0.000 0.268 433 D C 0.742 177.019 176.300 -0.039 0.000 1.298 433 D CA 0.122 54.103 54.000 -0.031 0.000 0.938 433 D CB 0.690 41.475 40.800 -0.025 0.000 1.101 433 D HN 0.027 nan 8.370 nan 0.000 0.509 434 K N 2.121 122.496 120.400 -0.042 0.000 2.211 434 K HA -0.098 4.221 4.320 -0.001 0.000 0.204 434 K C 1.912 178.487 176.600 -0.043 0.000 1.047 434 K CA 0.496 56.760 56.287 -0.039 0.000 0.935 434 K CB -0.287 32.194 32.500 -0.032 0.000 0.728 434 K HN 0.265 nan 8.250 nan 0.000 0.452 435 S N 0.936 116.594 115.700 -0.071 0.000 2.348 435 S HA -0.101 4.369 4.470 -0.001 0.000 0.221 435 S C 2.206 176.889 174.600 0.138 0.000 1.033 435 S CA 1.325 59.497 58.200 -0.047 0.000 1.010 435 S CB -0.224 62.934 63.200 -0.070 0.000 0.891 435 S HN 0.040 nan 8.310 nan 0.000 0.442 436 V N 1.816 121.765 119.914 0.057 0.000 2.343 436 V HA -0.116 4.003 4.120 -0.001 0.000 0.247 436 V C 2.256 178.324 176.094 -0.043 0.000 1.051 436 V CA 1.205 63.522 62.300 0.029 0.000 1.036 436 V CB -0.671 31.149 31.823 -0.006 0.000 0.654 436 V HN 0.318 nan 8.190 nan 0.000 0.451 437 L N 0.673 121.831 121.223 -0.107 0.000 2.079 437 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 437 L C 2.633 179.298 176.870 -0.342 0.000 1.081 437 L CA 2.175 56.830 54.840 -0.310 0.000 0.752 437 L CB -1.559 40.331 42.059 -0.282 0.000 0.896 437 L HN 0.328 nan 8.230 nan 0.000 0.433 438 A N -1.761 121.032 122.820 -0.045 0.000 1.927 438 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 438 A C 2.539 180.191 177.584 0.113 0.000 1.185 438 A CA 2.321 54.440 52.037 0.136 0.000 0.639 438 A CB -0.709 18.453 19.000 0.270 0.000 0.820 438 A HN 0.467 nan 8.150 nan 0.000 0.451 439 S N -1.034 114.690 115.700 0.041 0.000 2.395 439 S HA -0.030 4.439 4.470 -0.001 0.000 0.225 439 S C 1.873 176.451 174.600 -0.038 0.000 1.027 439 S CA 0.986 59.200 58.200 0.022 0.000 0.965 439 S CB -0.243 62.957 63.200 0.001 0.000 0.812 439 S HN 0.343 nan 8.310 nan 0.000 0.482 440 V N 1.737 121.574 119.914 -0.128 0.000 2.295 440 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 440 V C 1.897 177.918 176.094 -0.122 0.000 1.049 440 V CA 1.905 64.117 62.300 -0.147 0.000 1.024 440 V CB -0.801 30.895 31.823 -0.211 0.000 0.648 440 V HN 0.608 nan 8.190 nan 0.000 0.447 441 H N -1.639 117.314 119.070 -0.195 0.000 2.462 441 H HA 0.024 4.580 4.556 -0.001 0.000 0.292 441 H C 0.414 175.381 175.328 -0.602 0.000 1.049 441 H CA 0.920 56.705 56.048 -0.438 0.000 1.334 441 H CB 0.143 29.518 29.762 -0.645 0.000 1.404 441 H HN 0.477 nan 8.280 nan 0.000 0.544 442 H N 0.066 119.211 119.070 0.124 0.000 2.569 442 H HA 0.155 4.710 4.556 -0.000 0.000 0.247 442 H C -2.534 172.820 175.328 0.043 0.000 1.346 442 H CA -2.302 53.791 56.048 0.076 0.000 1.502 442 H CB 0.860 30.666 29.762 0.072 0.000 1.512 442 H HN 0.265 nan 8.280 nan 0.000 0.502 443 P HA 0.313 nan 4.420 nan 0.000 0.220 443 P C -0.399 176.955 177.300 0.090 0.000 1.806 443 P CA 0.003 63.147 63.100 0.073 0.000 0.976 443 P CB 0.004 31.733 31.700 0.047 0.000 1.952 444 A N 1.657 124.532 122.820 0.091 0.000 2.574 444 A HA 0.660 4.980 4.320 -0.001 0.000 0.297 444 A C -1.760 175.850 177.584 0.045 0.000 1.062 444 A CA -0.536 51.554 52.037 0.087 0.000 0.686 444 A CB 1.138 20.165 19.000 0.045 0.000 1.285 444 A HN 0.126 nan 8.150 nan 0.000 0.403 445 L N 1.777 123.040 121.223 0.067 0.000 2.329 445 L HA 0.543 4.883 4.340 -0.001 0.000 0.279 445 L C 0.013 176.768 176.870 -0.192 0.000 1.014 445 L CA -0.406 54.409 54.840 -0.042 0.000 0.814 445 L CB 1.487 43.608 42.059 0.103 0.000 1.257 445 L HN 0.669 nan 8.230 nan 0.000 0.424 446 I N 3.245 123.602 120.570 -0.356 0.000 2.598 446 I HA 0.164 4.334 4.170 -0.001 0.000 0.284 446 I C -0.402 175.330 176.117 -0.641 0.000 1.140 446 I CA 0.074 61.048 61.300 -0.543 0.000 1.420 446 I CB 0.580 38.137 38.000 -0.737 0.000 1.387 446 I HN 0.179 nan 8.210 nan 0.000 0.553 447 V N 7.548 127.055 119.914 -0.677 0.000 2.588 447 V HA 0.390 4.509 4.120 -0.001 0.000 0.304 447 V C -0.473 175.298 176.094 -0.538 0.000 1.042 447 V CA -0.643 61.236 62.300 -0.701 0.000 0.877 447 V CB 1.689 32.841 31.823 -1.118 0.000 0.996 447 V HN 0.317 nan 8.190 nan 0.000 0.425 448 F N 3.076 123.000 119.950 -0.044 0.000 2.408 448 F HA 0.674 5.201 4.527 -0.001 0.000 0.344 448 F C 0.559 176.468 175.800 0.182 0.000 1.112 448 F CA -0.299 57.772 58.000 0.117 0.000 1.096 448 F CB 1.237 40.386 39.000 0.247 0.000 1.129 448 F HN 0.457 nan 8.300 nan 0.000 0.486 449 Q N 0.733 120.772 119.800 0.398 0.000 3.017 449 Q HA 0.418 4.758 4.340 -0.001 0.000 0.299 449 Q C -0.687 175.505 176.000 0.320 0.000 1.046 449 Q CA -1.142 54.879 55.803 0.362 0.000 0.821 449 Q CB 1.999 30.861 28.738 0.207 0.000 1.481 449 Q HN 0.791 nan 8.270 nan 0.000 0.494 450 C N 0.011 119.429 119.300 0.195 0.000 2.674 450 C HA -0.092 4.368 4.460 -0.001 0.000 0.405 450 C C 2.140 177.106 174.990 -0.039 0.000 1.285 450 C CA -0.103 58.918 59.018 0.005 0.000 1.845 450 C CB -0.328 27.384 27.740 -0.046 0.000 2.689 450 C HN 0.982 nan 8.230 nan 0.000 0.643 451 C N 2.761 121.993 119.300 -0.115 0.000 2.385 451 C HA -0.140 4.320 4.460 -0.001 0.000 0.275 451 C C 1.113 176.072 174.990 -0.052 0.000 1.207 451 C CA 1.525 60.508 59.018 -0.058 0.000 1.760 451 C CB -1.799 25.942 27.740 0.002 0.000 2.051 451 C HN 0.945 nan 8.230 nan 0.000 0.467 452 N N 0.077 118.701 118.700 -0.126 0.000 2.804 452 N HA 0.320 5.060 4.740 -0.001 0.000 0.251 452 N C -3.047 172.377 175.510 -0.144 0.000 1.250 452 N CA -0.738 52.249 53.050 -0.105 0.000 0.820 452 N CB 0.755 39.165 38.487 -0.127 0.000 1.156 452 N HN 0.309 nan 8.380 nan 0.000 0.512 453 P HA 0.083 nan 4.420 nan 0.000 0.275 453 P C -0.371 176.623 177.300 -0.511 0.000 1.228 453 P CA -0.341 62.582 63.100 -0.296 0.000 0.786 453 P CB 1.016 32.545 31.700 -0.285 0.000 0.927 454 V N 4.441 124.113 119.914 -0.403 0.000 2.368 454 V HA 0.198 4.317 4.120 -0.001 0.000 0.266 454 V C -0.269 175.604 176.094 -0.368 0.000 1.045 454 V CA 0.118 62.238 62.300 -0.301 0.000 0.899 454 V CB -0.912 30.833 31.823 -0.129 0.000 1.006 454 V HN 0.421 nan 8.190 nan 0.000 0.470 465 P HA 0.376 nan 4.420 nan 0.000 0.272 465 P C -0.854 176.268 177.300 -0.296 0.000 1.223 465 P CA -0.430 62.528 63.100 -0.236 0.000 0.784 465 P CB 1.090 32.602 31.700 -0.314 0.000 0.923 466 N N 0.205 118.777 118.700 -0.212 0.000 2.591 466 N HA 0.446 5.185 4.740 -0.001 0.000 0.263 466 N C -1.113 174.319 175.510 -0.130 0.000 1.308 466 N CA -0.710 52.222 53.050 -0.197 0.000 0.837 466 N CB 1.704 40.096 38.487 -0.158 0.000 1.548 466 N HN 0.718 nan 8.380 nan 0.000 0.493 467 C N -1.284 117.958 119.300 -0.097 0.000 3.285 467 C HA 0.594 5.054 4.460 -0.001 0.000 0.320 467 C C 0.205 175.209 174.990 0.023 0.000 1.411 467 C CA -0.606 58.393 59.018 -0.032 0.000 1.429 467 C CB 1.322 29.047 27.740 -0.024 0.000 1.812 467 C HN 0.853 nan 8.230 nan 0.000 0.454 468 D N -0.314 120.121 120.400 0.058 0.000 2.336 468 D HA 0.116 4.755 4.640 -0.001 0.000 0.228 468 D C 0.052 176.424 176.300 0.120 0.000 1.120 468 D CA -0.551 53.491 54.000 0.069 0.000 0.839 468 D CB -0.545 40.283 40.800 0.045 0.000 0.932 468 D HN 0.548 nan 8.370 nan 0.000 0.509 469 F N 2.069 122.015 119.950 -0.006 0.000 2.602 469 F HA 0.144 4.670 4.527 -0.000 0.000 0.385 469 F C 0.388 176.211 175.800 0.039 0.000 1.063 469 F CA 0.386 58.393 58.000 0.012 0.000 1.233 469 F CB 0.395 39.391 39.000 -0.007 0.000 1.067 469 F HN -0.176 nan 8.300 nan 0.000 0.564 470 K N 8.604 128.765 120.400 -0.398 0.000 2.616 470 K HA 0.490 4.810 4.320 -0.001 0.000 0.255 470 K C -2.110 174.309 176.600 -0.302 0.000 0.995 470 K CA -0.678 55.479 56.287 -0.216 0.000 0.860 470 K CB 1.269 33.744 32.500 -0.041 0.000 1.264 470 K HN 0.804 nan 8.250 nan 0.000 0.451 471 I N 2.975 123.420 120.570 -0.208 0.000 2.644 471 I HA 0.272 4.442 4.170 -0.001 0.000 0.291 471 I C -0.618 175.522 176.117 0.038 0.000 1.180 471 I CA -0.336 60.922 61.300 -0.069 0.000 1.040 471 I CB 2.156 40.103 38.000 -0.088 0.000 1.255 471 I HN 0.779 nan 8.210 nan 0.000 0.422 472 S N 5.418 121.113 115.700 -0.010 0.000 2.603 472 S HA 0.496 4.965 4.470 -0.001 0.000 0.268 472 S C 1.194 175.795 174.600 0.002 0.000 1.317 472 S CA 0.074 58.217 58.200 -0.095 0.000 1.012 472 S CB 1.780 64.933 63.200 -0.078 0.000 0.926 472 S HN 0.843 nan 8.310 nan 0.000 0.539 473 A N 1.839 124.589 122.820 -0.117 0.000 1.933 473 A HA 0.086 4.406 4.320 -0.001 0.000 0.218 473 A C -0.533 177.073 177.584 0.037 0.000 1.175 473 A CA 1.332 53.417 52.037 0.079 0.000 0.628 473 A CB -1.993 16.971 19.000 -0.060 0.000 0.814 473 A HN 0.739 nan 8.150 nan 0.000 0.444 474 P HA -0.039 nan 4.420 nan 0.000 0.220 474 P C 0.430 177.680 177.300 -0.083 0.000 1.152 474 P CA 1.129 63.972 63.100 -0.427 0.000 0.812 474 P CB 0.012 31.126 31.700 -0.976 0.000 0.792 475 D N -0.916 119.489 120.400 0.008 0.000 2.149 475 D HA -0.077 4.563 4.640 -0.001 0.000 0.201 475 D C 1.940 178.462 176.300 0.370 0.000 0.972 475 D CA 0.649 54.767 54.000 0.197 0.000 0.835 475 D CB -0.708 40.170 40.800 0.130 0.000 0.966 475 D HN 0.098 nan 8.370 nan 0.000 0.476 476 L N 0.566 121.965 121.223 0.293 0.000 2.017 476 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 476 L C 2.325 179.379 176.870 0.307 0.000 1.073 476 L CA 0.890 55.926 54.840 0.328 0.000 0.745 476 L CB -0.179 42.096 42.059 0.359 0.000 0.894 476 L HN 0.094 nan 8.230 nan 0.000 0.432 477 L N -0.076 121.311 121.223 0.274 0.000 2.012 477 L HA -0.291 4.049 4.340 -0.001 0.000 0.210 477 L C 2.268 179.277 176.870 0.232 0.000 1.073 477 L CA 1.690 56.676 54.840 0.244 0.000 0.748 477 L CB -0.566 41.704 42.059 0.351 0.000 0.891 477 L HN 0.426 nan 8.230 nan 0.000 0.431 478 N N 0.239 119.132 118.700 0.323 0.000 2.205 478 N HA -0.166 4.573 4.740 -0.001 0.000 0.186 478 N C 1.741 177.430 175.510 0.298 0.000 1.015 478 N CA 1.426 54.680 53.050 0.340 0.000 0.862 478 N CB -0.217 38.510 38.487 0.400 0.000 0.986 478 N HN 0.430 nan 8.380 nan 0.000 0.429 479 A N 0.545 123.504 122.820 0.232 0.000 1.902 479 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 479 A C 2.196 179.784 177.584 0.005 0.000 1.181 479 A CA 0.990 52.979 52.037 -0.081 0.000 0.623 479 A CB -0.634 18.262 19.000 -0.172 0.000 0.818 479 A HN 0.268 nan 8.150 nan 0.000 0.443 480 L N -0.095 121.023 121.223 -0.175 0.000 2.027 480 L HA -0.072 4.267 4.340 -0.001 0.000 0.206 480 L C 2.372 179.148 176.870 -0.157 0.000 1.074 480 L CA 1.961 56.482 54.840 -0.531 0.000 0.745 480 L CB -0.663 40.864 42.059 -0.888 0.000 0.898 480 L HN 0.137 nan 8.230 nan 0.000 0.433 481 V N -0.233 119.665 119.914 -0.028 0.000 2.343 481 V HA -0.330 3.790 4.120 -0.001 0.000 0.247 481 V C 2.603 178.723 176.094 0.042 0.000 1.051 481 V CA 2.316 64.644 62.300 0.046 0.000 1.036 481 V CB -0.586 31.303 31.823 0.110 0.000 0.654 481 V HN 0.459 nan 8.190 nan 0.000 0.451 482 M N -0.940 118.702 119.600 0.070 0.000 2.229 482 M HA -0.119 4.361 4.480 -0.001 0.000 0.264 482 M C 2.211 178.408 176.300 -0.172 0.000 1.063 482 M CA 1.318 56.667 55.300 0.081 0.000 1.114 482 M CB -0.399 32.336 32.600 0.225 0.000 1.387 482 M HN 0.223 nan 8.290 nan 0.000 0.420 483 V N 0.455 120.274 119.914 -0.157 0.000 2.343 483 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 483 V C 2.265 178.233 176.094 -0.211 0.000 1.051 483 V CA 1.785 63.959 62.300 -0.210 0.000 1.036 483 V CB -0.645 31.174 31.823 -0.006 0.000 0.654 483 V HN 0.440 nan 8.190 nan 0.000 0.451 484 R N -0.145 120.248 120.500 -0.178 0.000 2.105 484 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 484 R C 2.501 178.762 176.300 -0.065 0.000 1.135 484 R CA 1.770 57.747 56.100 -0.205 0.000 0.967 484 R CB -0.457 29.760 30.300 -0.139 0.000 0.861 484 R HN 0.468 nan 8.270 nan 0.000 0.442 485 S N 0.969 116.650 115.700 -0.031 0.000 2.371 485 S HA -0.084 4.386 4.470 -0.001 0.000 0.224 485 S C 1.756 176.360 174.600 0.007 0.000 1.029 485 S CA 0.706 58.956 58.200 0.083 0.000 0.978 485 S CB -0.224 63.152 63.200 0.293 0.000 0.833 485 S HN 0.167 nan 8.310 nan 0.000 0.466 486 L N 1.915 122.878 121.223 -0.433 0.000 2.013 486 L HA -0.083 4.257 4.340 -0.001 0.000 0.212 486 L C 1.966 178.717 176.870 -0.199 0.000 1.073 486 L CA 1.817 56.214 54.840 -0.738 0.000 0.753 486 L CB -1.215 40.027 42.059 -1.362 0.000 0.890 486 L HN 0.528 nan 8.230 nan 0.000 0.432 487 W N 0.462 121.596 121.300 -0.276 0.000 2.318 487 W HA -0.306 4.353 4.660 -0.001 0.000 0.313 487 W C 2.698 179.227 176.519 0.018 0.000 1.221 487 W CA 2.781 60.059 57.345 -0.112 0.000 1.266 487 W CB -0.535 28.745 29.460 -0.299 0.000 1.150 487 W HN 0.588 nan 8.180 nan 0.000 0.496 488 S N 0.105 115.903 115.700 0.162 0.000 2.447 488 S HA -0.202 4.268 4.470 -0.001 0.000 0.233 488 S C 1.266 175.891 174.600 0.041 0.000 1.006 488 S CA 1.445 59.714 58.200 0.115 0.000 0.957 488 S CB -0.600 62.672 63.200 0.120 0.000 0.773 488 S HN 0.428 nan 8.310 nan 0.000 0.507 489 E N 0.749 120.975 120.200 0.043 0.000 2.511 489 E HA 0.117 4.467 4.350 -0.001 0.000 0.196 489 E C 0.786 177.330 176.600 -0.093 0.000 1.066 489 E CA 0.429 56.852 56.400 0.039 0.000 0.871 489 E CB -0.077 29.733 29.700 0.185 0.000 0.863 489 E HN 0.724 nan 8.360 nan 0.000 0.520 490 N N -1.400 117.154 118.700 -0.243 0.000 2.166 490 N HA 0.152 4.891 4.740 -0.001 0.000 0.222 490 N C -0.775 174.103 175.510 -1.054 0.000 1.282 490 N CA -0.064 52.638 53.050 -0.579 0.000 0.890 490 N CB 0.880 39.023 38.487 -0.573 0.000 1.114 490 N HN -0.105 nan 8.380 nan 0.000 0.494 491 F N -0.858 118.768 119.950 -0.540 0.000 2.613 491 F HA 0.295 4.821 4.527 -0.001 0.000 0.314 491 F C 1.283 176.979 175.800 -0.173 0.000 1.075 491 F CA -0.987 56.732 58.000 -0.467 0.000 0.945 491 F CB 1.567 40.044 39.000 -0.872 0.000 1.310 491 F HN -0.162 nan 8.300 nan 0.000 0.467 492 T N -3.284 111.360 114.554 0.150 0.000 3.057 492 T HA 0.261 4.610 4.350 -0.001 0.000 0.254 492 T C 0.221 175.031 174.700 0.182 0.000 1.094 492 T CA 0.524 62.699 62.100 0.124 0.000 1.088 492 T CB 0.037 68.961 68.868 0.094 0.000 0.934 492 T HN 0.445 nan 8.240 nan 0.000 0.497 493 E N 0.125 120.494 120.200 0.283 0.000 2.343 493 E HA 0.559 4.909 4.350 -0.001 0.000 0.270 493 E C -1.596 175.259 176.600 0.426 0.000 0.895 493 E CA -0.792 55.776 56.400 0.279 0.000 0.767 493 E CB 2.050 31.888 29.700 0.230 0.000 1.248 493 E HN 0.068 nan 8.360 nan 0.000 0.440 494 L N 4.198 125.569 121.223 0.246 0.000 2.257 494 L HA 0.504 4.844 4.340 -0.001 0.000 0.290 494 L C -2.269 174.610 176.870 0.014 0.000 1.044 494 L CA -1.596 53.265 54.840 0.034 0.000 0.810 494 L CB 0.557 42.565 42.059 -0.085 0.000 1.193 494 L HN 0.487 nan 8.230 nan 0.000 0.425 495 P HA 0.149 nan 4.420 nan 0.000 0.271 495 P C -0.635 176.696 177.300 0.051 0.000 1.233 495 P CA -0.436 62.688 63.100 0.040 0.000 0.789 495 P CB 0.458 32.171 31.700 0.023 0.000 0.951 496 R N 1.510 122.022 120.500 0.020 0.000 2.522 496 R HA 0.293 4.632 4.340 -0.001 0.000 0.284 496 R C -0.395 175.864 176.300 -0.068 0.000 1.032 496 R CA 0.323 56.418 56.100 -0.008 0.000 1.049 496 R CB 0.019 30.307 30.300 -0.021 0.000 0.956 496 R HN 0.392 nan 8.270 nan 0.000 0.422 497 M N 5.623 125.155 119.600 -0.113 0.000 2.182 497 M HA 0.213 4.692 4.480 -0.001 0.000 0.266 497 M C -1.988 174.194 176.300 -0.197 0.000 0.989 497 M CA -0.635 54.500 55.300 -0.276 0.000 1.003 497 M CB 1.854 33.996 32.600 -0.764 0.000 1.812 497 M HN 0.315 nan 8.290 nan 0.000 0.472 498 V N 5.593 125.419 119.914 -0.148 0.000 2.357 498 V HA 0.437 4.557 4.120 -0.001 0.000 0.284 498 V C -0.118 175.931 176.094 -0.075 0.000 1.018 498 V CA -0.738 61.503 62.300 -0.098 0.000 0.841 498 V CB 1.696 33.476 31.823 -0.072 0.000 0.991 498 V HN 0.609 nan 8.190 nan 0.000 0.437 499 V N 8.719 128.602 119.914 -0.052 0.000 2.432 499 V HA 0.262 4.382 4.120 -0.001 0.000 0.271 499 V C -1.736 174.369 176.094 0.019 0.000 1.046 499 V CA -1.520 60.784 62.300 0.006 0.000 0.945 499 V CB 1.291 33.141 31.823 0.045 0.000 0.992 499 V HN 0.742 nan 8.190 nan 0.000 0.471 500 P HA 0.058 nan 4.420 nan 0.000 0.266 500 P C -0.053 177.302 177.300 0.092 0.000 1.195 500 P CA -0.066 63.057 63.100 0.039 0.000 0.768 500 P CB 0.718 32.439 31.700 0.034 0.000 0.838 501 E N 1.498 121.749 120.200 0.087 0.000 2.384 501 E HA 0.054 4.404 4.350 -0.001 0.000 0.266 501 E C -0.420 176.304 176.600 0.207 0.000 1.012 501 E CA -0.272 56.229 56.400 0.168 0.000 0.901 501 E CB 0.265 30.048 29.700 0.138 0.000 0.967 501 E HN 0.318 nan 8.360 nan 0.000 0.435 502 F N 3.539 123.606 119.950 0.195 0.000 2.443 502 F HA 0.167 4.694 4.527 -0.001 0.000 0.353 502 F C -0.185 175.718 175.800 0.171 0.000 1.101 502 F CA 0.120 58.215 58.000 0.157 0.000 1.226 502 F CB 0.503 39.612 39.000 0.181 0.000 1.140 502 F HN 0.161 nan 8.300 nan 0.000 0.557 503 K N 6.924 126.771 120.400 -0.921 0.000 2.426 503 K HA 0.091 4.410 4.320 -0.001 0.000 0.254 503 K C -1.104 174.964 176.600 -0.887 0.000 0.936 503 K CA -0.739 55.200 56.287 -0.580 0.000 0.801 503 K CB 1.282 33.622 32.500 -0.267 0.000 1.139 503 K HN 0.742 nan 8.250 nan 0.000 0.424 504 W N 4.012 125.016 121.300 -0.494 0.000 2.295 504 W HA 0.033 4.693 4.660 -0.001 0.000 0.335 504 W C -0.493 175.939 176.519 -0.147 0.000 1.351 504 W CA 0.970 58.188 57.345 -0.213 0.000 1.273 504 W CB 0.668 30.115 29.460 -0.021 0.000 1.214 504 W HN 0.661 nan 8.180 nan 0.000 0.563 505 S N 2.221 117.072 115.700 -1.414 0.000 2.556 505 S HA 0.243 4.712 4.470 -0.001 0.000 0.271 505 S C 0.714 174.539 174.600 -1.290 0.000 1.135 505 S CA -0.082 57.476 58.200 -1.071 0.000 0.858 505 S CB 1.478 64.317 63.200 -0.603 0.000 1.114 505 S HN 0.574 nan 8.310 nan 0.000 0.468 506 T N -0.424 113.762 114.554 -0.612 0.000 2.849 506 T HA -0.208 4.142 4.350 -0.001 0.000 0.270 506 T C 1.605 176.087 174.700 -0.362 0.000 1.066 506 T CA 1.557 63.474 62.100 -0.306 0.000 1.130 506 T CB -0.846 67.966 68.868 -0.092 0.000 0.864 506 T HN 0.901 nan 8.240 nan 0.000 0.481 507 K N 0.816 120.913 120.400 -0.503 0.000 2.211 507 K HA -0.203 4.117 4.320 -0.001 0.000 0.204 507 K C 1.620 177.909 176.600 -0.518 0.000 1.047 507 K CA 1.568 57.559 56.287 -0.494 0.000 0.935 507 K CB -0.490 31.679 32.500 -0.552 0.000 0.728 507 K HN 0.481 nan 8.250 nan 0.000 0.452 508 H N 0.979 119.774 119.070 -0.459 0.000 2.526 508 H HA 0.146 4.701 4.556 -0.000 0.000 0.274 508 H C 0.005 175.317 175.328 -0.027 0.000 0.999 508 H CA -0.020 55.850 56.048 -0.297 0.000 1.157 508 H CB -0.028 29.529 29.762 -0.341 0.000 1.407 508 H HN 0.375 nan 8.280 nan 0.000 0.568 509 Q N 0.791 120.653 119.800 0.102 0.000 2.286 509 Q HA -0.042 4.298 4.340 -0.001 0.000 0.290 509 Q C -0.338 175.799 176.000 0.228 0.000 1.049 509 Q CA 0.055 56.045 55.803 0.311 0.000 0.923 509 Q CB 0.546 29.422 28.738 0.230 0.000 1.183 509 Q HN 0.325 nan 8.270 nan 0.000 0.383 510 Y N 2.190 122.568 120.300 0.130 0.000 2.890 510 Y HA -0.177 4.372 4.550 -0.001 0.000 0.341 510 Y C 0.047 175.978 175.900 0.052 0.000 1.269 510 Y CA 1.024 59.153 58.100 0.048 0.000 1.517 510 Y CB 0.450 38.924 38.460 0.023 0.000 1.314 510 Y HN 0.489 nan 8.280 nan 0.000 0.622 511 R N 6.658 127.090 120.500 -0.113 0.000 2.363 511 R HA 0.305 4.645 4.340 -0.001 0.000 0.297 511 R C -2.654 173.655 176.300 0.015 0.000 1.208 511 R CA -1.842 54.241 56.100 -0.028 0.000 1.121 511 R CB 0.773 31.006 30.300 -0.111 0.000 1.124 511 R HN 0.404 nan 8.270 nan 0.000 0.561 512 P HA 0.160 nan 4.420 nan 0.000 0.282 512 P C -0.728 176.672 177.300 0.167 0.000 1.259 512 P CA -0.527 62.775 63.100 0.337 0.000 0.826 512 P CB 1.595 33.504 31.700 0.348 0.000 1.064 513 V N 1.220 121.228 119.914 0.156 0.000 2.376 513 V HA 0.285 4.404 4.120 -0.001 0.000 0.287 513 V C -0.214 175.941 176.094 0.103 0.000 1.015 513 V CA -0.286 62.076 62.300 0.104 0.000 0.834 513 V CB 1.056 32.924 31.823 0.075 0.000 1.001 513 V HN 0.594 nan 8.190 nan 0.000 0.428 514 S N 7.198 122.949 115.700 0.085 0.000 2.423 514 S HA 0.651 5.121 4.470 -0.001 0.000 0.317 514 S C -0.890 173.743 174.600 0.054 0.000 1.065 514 S CA -0.485 57.757 58.200 0.070 0.000 1.111 514 S CB 0.309 63.546 63.200 0.062 0.000 0.968 514 S HN 0.512 nan 8.310 nan 0.000 0.474 515 L N 6.689 127.943 121.223 0.051 0.000 2.305 515 L HA 0.556 4.896 4.340 -0.001 0.000 0.284 515 L C -2.021 174.873 176.870 0.039 0.000 1.013 515 L CA -2.011 52.854 54.840 0.042 0.000 0.819 515 L CB 0.873 42.956 42.059 0.040 0.000 1.227 515 L HN 0.484 nan 8.230 nan 0.000 0.417 516 P HA 0.137 nan 4.420 nan 0.000 0.262 516 P C -0.886 176.435 177.300 0.036 0.000 1.182 516 P CA -0.097 63.024 63.100 0.035 0.000 0.761 516 P CB 0.449 32.169 31.700 0.033 0.000 0.795 517 V N 0.841 120.779 119.914 0.039 0.000 2.495 517 V HA 0.801 4.921 4.120 -0.001 0.000 0.298 517 V C -0.138 175.985 176.094 0.048 0.000 1.031 517 V CA -1.156 61.166 62.300 0.037 0.000 0.871 517 V CB 1.548 33.389 31.823 0.031 0.000 0.988 517 V HN 0.689 nan 8.190 nan 0.000 0.432 518 A N 3.960 126.804 122.820 0.040 0.000 2.477 518 A HA 0.439 4.759 4.320 -0.001 0.000 0.246 518 A C -0.039 177.589 177.584 0.073 0.000 1.078 518 A CA 0.063 52.132 52.037 0.053 0.000 0.770 518 A CB -0.357 18.660 19.000 0.028 0.000 1.011 518 A HN 1.313 nan 8.150 nan 0.000 0.494 519 H N 1.578 120.646 119.070 -0.004 0.000 2.481 519 H HA 0.453 5.009 4.556 -0.001 0.000 0.339 519 H C 0.781 176.102 175.328 -0.011 0.000 1.131 519 H CA 0.501 56.546 56.048 -0.005 0.000 1.301 519 H CB 0.947 30.707 29.762 -0.004 0.000 1.476 519 H HN 0.755 nan 8.280 nan 0.000 0.529 520 S N 3.305 118.886 115.700 -0.199 0.000 2.549 520 S HA 0.057 4.527 4.470 -0.001 0.000 0.283 520 S C -0.218 174.416 174.600 0.056 0.000 1.320 520 S CA -0.680 57.476 58.200 -0.073 0.000 1.058 520 S CB 0.877 63.998 63.200 -0.131 0.000 0.882 520 S HN 0.705 nan 8.310 nan 0.000 0.498 521 D N 1.419 121.835 120.400 0.028 0.000 2.593 521 D HA 0.517 5.157 4.640 -0.001 0.000 0.251 521 D C 0.742 177.041 176.300 -0.001 0.000 1.140 521 D CA -0.558 53.457 54.000 0.025 0.000 0.855 521 D CB 1.658 42.456 40.800 -0.003 0.000 1.267 521 D HN 0.581 nan 8.370 nan 0.000 0.532 522 A N 4.549 127.371 122.820 0.003 0.000 2.076 522 A HA -0.103 4.217 4.320 -0.001 0.000 0.220 522 A C 1.214 178.792 177.584 -0.010 0.000 1.160 522 A CA 0.810 52.845 52.037 -0.004 0.000 0.653 522 A CB -0.119 18.881 19.000 0.001 0.000 0.801 522 A HN 0.543 nan 8.150 nan 0.000 0.455 523 R N -0.466 120.025 120.500 -0.016 0.000 2.594 523 R HA 0.156 4.496 4.340 -0.001 0.000 0.272 523 R C 1.221 177.503 176.300 -0.030 0.000 1.074 523 R CA 0.199 56.284 56.100 -0.024 0.000 1.105 523 R CB 0.378 30.656 30.300 -0.036 0.000 1.008 523 R HN 0.621 nan 8.270 nan 0.000 0.472 524 Q N 1.688 121.475 119.800 -0.022 0.000 2.049 524 Q HA -0.073 4.266 4.340 -0.001 0.000 0.198 524 Q C -0.248 175.731 176.000 -0.034 0.000 0.971 524 Q CA 1.156 56.947 55.803 -0.020 0.000 0.833 524 Q CB 0.381 29.116 28.738 -0.005 0.000 0.896 524 Q HN 0.446 nan 8.270 nan 0.000 0.434 525 N N 0.420 119.098 118.700 -0.037 0.000 2.405 525 N HA 0.174 4.914 4.740 -0.001 0.000 0.299 525 N C -2.033 173.381 175.510 -0.161 0.000 1.075 525 N CA -1.520 51.497 53.050 -0.054 0.000 0.884 525 N CB 1.526 40.028 38.487 0.026 0.000 1.194 525 N HN 0.085 nan 8.380 nan 0.000 0.491 526 P HA -0.013 nan 4.420 nan 0.000 0.216 526 P C -0.466 176.376 177.300 -0.765 0.000 1.153 526 P CA 1.372 64.017 63.100 -0.758 0.000 0.848 526 P CB 0.278 31.137 31.700 -1.402 0.000 0.787 527 F N -0.408 119.481 119.950 -0.101 0.000 2.565 527 F HA 0.351 4.878 4.527 -0.001 0.000 0.313 527 F C 0.291 175.905 175.800 -0.310 0.000 1.091 527 F CA -1.724 56.109 58.000 -0.277 0.000 0.915 527 F CB 0.672 39.352 39.000 -0.534 0.000 1.208 527 F HN -0.345 nan 8.300 nan 0.000 0.453 528 D N 1.805 122.158 120.400 -0.079 0.000 2.350 528 D HA 0.319 4.959 4.640 -0.001 0.000 0.249 528 D C -0.456 175.701 176.300 -0.238 0.000 1.119 528 D CA 0.383 54.339 54.000 -0.074 0.000 0.886 528 D CB 0.823 41.611 40.800 -0.021 0.000 1.195 528 D HN 0.129 nan 8.370 nan 0.000 0.437 529 F N 0.000 119.995 119.950 0.074 0.000 2.286 529 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 529 F CA 0.000 58.031 58.000 0.051 0.000 1.383 529 F CB 0.000 39.032 39.000 0.053 0.000 1.145 529 F HN 0.000 nan 8.300 nan 0.000 0.574