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 1u2z_1_A DATA FIRST_RESID 176 DATA SEQUENCE SSTFVDWNGP CLRLQYPLFD IEYLRSHEIY SGTPIQSISL RXXXXXXXXX DATA SEQUENCE XXXXXXXXXT TAKLQSILFS NYMEEYKVDF KRSTAIYNPM SEIGKLIEYS DATA SEQUENCE CLVFLPSPYA EQLKETILPD LNASFDNSDT KGFVNAINLY NKMIREIPRQ DATA SEQUENCE RIIDHLETID KIPRSFIHDF LHIVYTRSIH PQANKLKHYK AFSNYVYGEL DATA SEQUENCE LPNFLSDVYQ QCQLKKGDTF MDLGSGVGNC VVQAALECGC ALSFGCEIMD DATA SEQUENCE DASDLTILQY EELKKRCKLY GMRLNNVEFS LKKSFVDNNR VAELIPQCDV DATA SEQUENCE ILVNNFLFDE DLNKKVEKIL QTAKVGCKII SLKSLRSLTY QINFYNVENI DATA SEQUENCE FNRLKVQRYD LKEDSVSWTH SGGEYYISTV MEDVDESLFS PAXXXXXXRX DATA SEQUENCE XXVKYT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 176 S C 0.000 174.566 174.600 -0.056 0.000 1.055 176 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 176 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 177 S N 1.288 116.946 115.700 -0.071 0.000 2.667 177 S HA 0.972 5.440 4.470 -0.003 0.000 0.292 177 S C -0.161 174.364 174.600 -0.124 0.000 1.126 177 S CA -0.444 57.707 58.200 -0.080 0.000 0.881 177 S CB 1.543 64.695 63.200 -0.080 0.000 1.132 177 S HN 1.633 nan 8.310 nan 0.000 0.492 178 T N -1.688 112.821 114.554 -0.075 0.000 2.942 178 T HA 0.640 4.988 4.350 -0.003 0.000 0.289 178 T C -0.075 174.606 174.700 -0.033 0.000 1.044 178 T CA -0.766 61.316 62.100 -0.029 0.000 1.023 178 T CB 0.615 69.533 68.868 0.084 0.000 1.123 178 T HN 0.409 nan 8.240 nan 0.000 0.512 179 F N 0.297 120.295 119.950 0.081 0.000 2.512 179 F HA 0.309 4.834 4.527 -0.003 0.000 0.296 179 F C 0.828 176.653 175.800 0.041 0.000 1.110 179 F CA 0.110 58.123 58.000 0.023 0.000 1.446 179 F CB 0.384 39.322 39.000 -0.103 0.000 1.092 179 F HN 0.258 nan 8.300 nan 0.000 0.554 180 V N -0.592 119.381 119.914 0.099 0.000 2.914 180 V HA 0.183 4.301 4.120 -0.003 0.000 0.314 180 V C -0.926 174.972 176.094 -0.327 0.000 1.084 180 V CA -1.229 60.890 62.300 -0.302 0.000 0.963 180 V CB 2.037 33.560 31.823 -0.500 0.000 1.025 180 V HN -0.224 nan 8.190 nan 0.000 0.432 181 D N 2.065 121.977 120.400 -0.813 0.000 2.383 181 D HA 0.104 4.743 4.640 -0.003 0.000 0.245 181 D C 0.356 176.626 176.300 -0.050 0.000 1.263 181 D CA -0.149 53.620 54.000 -0.384 0.000 0.936 181 D CB 0.434 40.969 40.800 -0.440 0.000 1.053 181 D HN 0.467 nan 8.370 nan 0.000 0.507 182 W N 2.635 123.859 121.300 -0.126 0.000 2.747 182 W HA 0.032 4.690 4.660 -0.003 0.000 0.244 182 W C 1.010 177.508 176.519 -0.035 0.000 1.270 182 W CA -0.030 57.279 57.345 -0.060 0.000 1.333 182 W CB -0.212 29.228 29.460 -0.033 0.000 1.139 182 W HN 0.438 nan 8.180 nan 0.000 0.662 183 N N -0.897 117.892 118.700 0.149 0.000 2.177 183 N HA 0.099 4.837 4.740 -0.003 0.000 0.218 183 N C 0.996 176.535 175.510 0.048 0.000 1.182 183 N CA 0.259 53.367 53.050 0.096 0.000 0.882 183 N CB 0.404 38.949 38.487 0.097 0.000 1.052 183 N HN -0.004 nan 8.380 nan 0.000 0.519 184 G N 1.927 110.735 108.800 0.013 0.000 2.684 184 G HA2 0.282 4.240 3.960 -0.003 0.000 0.255 184 G HA3 0.282 4.240 3.960 -0.003 0.000 0.255 184 G C -2.353 172.542 174.900 -0.009 0.000 1.219 184 G CA -0.417 44.681 45.100 -0.005 0.000 0.901 184 G HN -0.006 nan 8.290 nan 0.000 0.548 185 P HA 0.320 nan 4.420 nan 0.000 0.275 185 P C -0.661 176.615 177.300 -0.040 0.000 1.227 185 P CA -0.410 62.679 63.100 -0.018 0.000 0.781 185 P CB 0.955 32.646 31.700 -0.014 0.000 0.906 186 C N 3.127 122.404 119.300 -0.039 0.000 2.341 186 C HA 0.477 4.935 4.460 -0.003 0.000 0.338 186 C C 0.203 175.160 174.990 -0.055 0.000 1.257 186 C CA -0.304 58.682 59.018 -0.054 0.000 1.883 186 C CB 0.002 27.711 27.740 -0.052 0.000 2.334 186 C HN 0.533 nan 8.230 nan 0.000 0.524 187 L N 3.943 125.125 121.223 -0.068 0.000 2.326 187 L HA 0.545 4.884 4.340 -0.003 0.000 0.278 187 L C 0.318 177.150 176.870 -0.063 0.000 1.092 187 L CA 0.053 54.858 54.840 -0.059 0.000 0.810 187 L CB 0.440 42.461 42.059 -0.064 0.000 1.153 187 L HN 0.659 nan 8.230 nan 0.000 0.439 188 R N 4.455 124.927 120.500 -0.047 0.000 2.267 188 R HA 0.410 4.748 4.340 -0.003 0.000 0.319 188 R C -1.172 175.094 176.300 -0.057 0.000 1.067 188 R CA -0.119 55.950 56.100 -0.050 0.000 0.936 188 R CB 0.168 30.449 30.300 -0.032 0.000 1.006 188 R HN 0.762 nan 8.270 nan 0.000 0.452 189 L N 5.902 127.069 121.223 -0.094 0.000 2.361 189 L HA 0.122 4.460 4.340 -0.003 0.000 0.278 189 L C 0.934 177.754 176.870 -0.083 0.000 1.113 189 L CA 0.249 55.003 54.840 -0.142 0.000 0.849 189 L CB 1.009 42.933 42.059 -0.225 0.000 1.155 189 L HN 0.785 nan 8.230 nan 0.000 0.452 190 Q N 4.694 124.494 119.800 -0.000 0.000 2.186 190 Q HA 0.219 4.557 4.340 -0.003 0.000 0.241 190 Q C -0.790 175.303 176.000 0.155 0.000 0.849 190 Q CA -0.485 55.352 55.803 0.057 0.000 1.053 190 Q CB 0.411 29.188 28.738 0.065 0.000 1.146 190 Q HN 0.624 nan 8.270 nan 0.000 0.475 191 Y N -4.191 116.072 120.300 -0.062 0.000 2.702 191 Y HA 0.563 5.111 4.550 -0.002 0.000 0.336 191 Y C -3.161 172.697 175.900 -0.070 0.000 1.203 191 Y CA -2.554 55.510 58.100 -0.060 0.000 1.072 191 Y CB 0.254 38.675 38.460 -0.064 0.000 1.327 191 Y HN -0.164 nan 8.280 nan 0.000 0.456 192 P HA 0.095 nan 4.420 nan 0.000 0.259 192 P C 0.544 177.633 177.300 -0.352 0.000 1.635 192 P CA 0.121 63.123 63.100 -0.163 0.000 1.199 192 P CB 0.304 32.006 31.700 0.004 0.000 1.850 193 L N 2.362 123.148 121.223 -0.729 0.000 2.046 193 L HA 0.042 4.380 4.340 -0.003 0.000 0.208 193 L C 0.436 176.957 176.870 -0.582 0.000 1.077 193 L CA 1.616 55.964 54.840 -0.820 0.000 0.747 193 L CB -0.447 40.983 42.059 -1.047 0.000 0.896 193 L HN 0.034 nan 8.230 nan 0.000 0.432 194 F N 0.229 120.072 119.950 -0.180 0.000 2.410 194 F HA 0.233 4.759 4.527 -0.003 0.000 0.349 194 F C 0.419 176.199 175.800 -0.034 0.000 1.117 194 F CA -0.877 57.072 58.000 -0.084 0.000 1.104 194 F CB 0.562 39.498 39.000 -0.106 0.000 1.122 194 F HN -0.127 nan 8.300 nan 0.000 0.483 195 D N 4.966 125.477 120.400 0.185 0.000 2.453 195 D HA 0.112 4.750 4.640 -0.003 0.000 0.223 195 D C 1.298 177.720 176.300 0.203 0.000 1.183 195 D CA 0.010 54.102 54.000 0.154 0.000 0.933 195 D CB 0.441 41.309 40.800 0.114 0.000 1.038 195 D HN 0.306 nan 8.370 nan 0.000 0.513 196 I N 2.668 123.325 120.570 0.145 0.000 2.208 196 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 196 I C 1.845 178.029 176.117 0.112 0.000 1.097 196 I CA 1.140 62.504 61.300 0.106 0.000 1.363 196 I CB -0.764 37.268 38.000 0.053 0.000 1.051 196 I HN 0.333 nan 8.210 nan 0.000 0.413 197 E N -0.032 120.242 120.200 0.122 0.000 2.106 197 E HA -0.235 4.114 4.350 -0.003 0.000 0.192 197 E C 2.112 178.816 176.600 0.173 0.000 0.984 197 E CA 0.945 57.418 56.400 0.121 0.000 0.806 197 E CB -0.607 29.160 29.700 0.112 0.000 0.750 197 E HN 0.523 nan 8.360 nan 0.000 0.458 198 Y N 0.939 121.293 120.300 0.091 0.000 2.128 198 Y HA -0.213 4.335 4.550 -0.003 0.000 0.284 198 Y C 1.774 177.767 175.900 0.155 0.000 1.154 198 Y CA 1.595 59.745 58.100 0.083 0.000 1.149 198 Y CB -0.228 38.225 38.460 -0.012 0.000 0.976 198 Y HN -0.015 nan 8.280 nan 0.000 0.505 199 L N -0.259 121.076 121.223 0.187 0.000 2.046 199 L HA -0.238 4.100 4.340 -0.003 0.000 0.208 199 L C 2.562 179.415 176.870 -0.028 0.000 1.077 199 L CA 1.637 56.511 54.840 0.057 0.000 0.747 199 L CB -0.517 41.591 42.059 0.083 0.000 0.896 199 L HN 0.140 nan 8.230 nan 0.000 0.432 200 R N -0.318 120.188 120.500 0.010 0.000 2.189 200 R HA -0.086 4.252 4.340 -0.003 0.000 0.223 200 R C 2.188 178.478 176.300 -0.015 0.000 1.092 200 R CA 1.378 57.471 56.100 -0.012 0.000 0.989 200 R CB -0.066 30.237 30.300 0.005 0.000 0.876 200 R HN 0.442 nan 8.270 nan 0.000 0.457 201 S N -1.250 114.461 115.700 0.019 0.000 2.524 201 S HA 0.100 4.568 4.470 -0.003 0.000 0.215 201 S C 0.224 174.725 174.600 -0.164 0.000 0.986 201 S CA -0.407 57.780 58.200 -0.022 0.000 0.911 201 S CB 0.239 63.468 63.200 0.047 0.000 0.805 201 S HN 0.217 nan 8.310 nan 0.000 0.501 202 H N 1.099 120.035 119.070 -0.223 0.000 2.800 202 H HA 0.362 4.916 4.556 -0.003 0.000 0.322 202 H C -0.429 174.868 175.328 -0.052 0.000 0.979 202 H CA -0.304 55.645 56.048 -0.165 0.000 1.277 202 H CB 1.507 31.027 29.762 -0.403 0.000 1.484 202 H HN 0.412 nan 8.280 nan 0.000 0.512 203 E N 2.671 122.923 120.200 0.087 0.000 2.490 203 E HA 0.217 4.565 4.350 -0.003 0.000 0.209 203 E C 0.031 176.799 176.600 0.280 0.000 0.971 203 E CA 0.231 56.652 56.400 0.035 0.000 0.988 203 E CB 1.451 31.138 29.700 -0.022 0.000 1.029 203 E HN 0.442 nan 8.360 nan 0.000 0.496 204 I N 1.691 122.481 120.570 0.367 0.000 2.382 204 I HA 0.203 4.371 4.170 -0.003 0.000 0.286 204 I C -1.028 175.276 176.117 0.313 0.000 1.002 204 I CA -1.128 60.379 61.300 0.344 0.000 1.135 204 I CB 0.947 39.037 38.000 0.151 0.000 1.288 204 I HN -0.009 nan 8.210 nan 0.000 0.448 205 Y N 5.573 125.926 120.300 0.088 0.000 2.359 205 Y HA 0.181 4.729 4.550 -0.003 0.000 0.334 205 Y C 0.819 176.668 175.900 -0.084 0.000 1.058 205 Y CA 0.160 58.076 58.100 -0.307 0.000 1.244 205 Y CB 1.224 39.282 38.460 -0.670 0.000 1.187 205 Y HN 0.585 nan 8.280 nan 0.000 0.510 206 S N 3.053 118.339 115.700 -0.690 0.000 2.603 206 S HA 0.230 4.698 4.470 -0.003 0.000 0.232 206 S C 0.770 175.009 174.600 -0.602 0.000 1.016 206 S CA 0.005 57.938 58.200 -0.445 0.000 0.976 206 S CB 0.246 63.313 63.200 -0.222 0.000 0.921 206 S HN 0.959 nan 8.310 nan 0.000 0.516 207 G N 2.294 110.303 108.800 -1.318 0.000 2.664 207 G HA2 0.334 4.292 3.960 -0.003 0.000 0.242 207 G HA3 0.334 4.292 3.960 -0.003 0.000 0.242 207 G C 0.259 175.032 174.900 -0.212 0.000 1.225 207 G CA 0.112 44.776 45.100 -0.726 0.000 0.849 207 G HN 0.340 nan 8.290 nan 0.000 0.581 208 T N -0.592 113.936 114.554 -0.044 0.000 3.377 208 T HA 0.498 4.846 4.350 -0.003 0.000 0.270 208 T C -2.493 172.253 174.700 0.077 0.000 1.586 208 T CA -1.423 60.700 62.100 0.040 0.000 1.487 208 T CB 0.980 69.846 68.868 -0.004 0.000 0.994 208 T HN 0.278 nan 8.240 nan 0.000 0.689 209 P HA 0.296 nan 4.420 nan 0.000 0.272 209 P C 0.103 177.447 177.300 0.074 0.000 1.223 209 P CA -0.629 62.535 63.100 0.108 0.000 0.784 209 P CB 0.583 32.368 31.700 0.142 0.000 0.923 210 I N 2.545 123.124 120.570 0.016 0.000 2.517 210 I HA -0.015 4.153 4.170 -0.003 0.000 0.285 210 I C 0.949 177.052 176.117 -0.023 0.000 1.106 210 I CA -0.103 61.188 61.300 -0.016 0.000 1.402 210 I CB 0.042 38.011 38.000 -0.051 0.000 1.399 210 I HN 0.181 nan 8.210 nan 0.000 0.535 211 Q N 4.730 124.511 119.800 -0.032 0.000 2.304 211 Q HA 0.050 4.388 4.340 -0.003 0.000 0.260 211 Q C 1.256 177.184 176.000 -0.122 0.000 0.965 211 Q CA 0.030 55.783 55.803 -0.083 0.000 0.898 211 Q CB 1.377 30.066 28.738 -0.081 0.000 1.196 211 Q HN 0.777 nan 8.270 nan 0.000 0.402 212 S N 2.776 118.348 115.700 -0.212 0.000 2.374 212 S HA -0.212 4.256 4.470 -0.003 0.000 0.227 212 S C 1.590 176.166 174.600 -0.039 0.000 1.037 212 S CA 1.242 59.364 58.200 -0.130 0.000 1.024 212 S CB -0.060 63.031 63.200 -0.183 0.000 0.861 212 S HN 0.620 nan 8.310 nan 0.000 0.456 213 I N 2.405 122.921 120.570 -0.090 0.000 2.657 213 I HA -0.087 4.081 4.170 -0.003 0.000 0.261 213 I C 2.143 178.259 176.117 -0.003 0.000 1.212 213 I CA 1.496 62.788 61.300 -0.014 0.000 1.453 213 I CB -0.481 37.504 38.000 -0.025 0.000 1.092 213 I HN 0.563 nan 8.210 nan 0.000 0.452 214 S N -0.832 114.854 115.700 -0.024 0.000 2.558 214 S HA 0.158 4.627 4.470 -0.003 0.000 0.217 214 S C 0.774 175.366 174.600 -0.013 0.000 0.975 214 S CA -0.290 57.899 58.200 -0.019 0.000 0.912 214 S CB -0.617 62.564 63.200 -0.030 0.000 0.776 214 S HN 0.302 nan 8.310 nan 0.000 0.526 215 L N 1.322 122.544 121.223 -0.002 0.000 2.399 215 L HA 0.625 4.964 4.340 -0.003 0.000 0.266 215 L C 0.562 177.454 176.870 0.036 0.000 1.114 215 L CA -0.671 54.169 54.840 0.001 0.000 0.804 215 L CB 0.857 42.909 42.059 -0.012 0.000 1.146 215 L HN 0.224 nan 8.230 nan 0.000 0.451 236 T N -1.320 113.294 114.554 0.101 0.000 2.887 236 T HA 0.957 5.305 4.350 -0.003 0.000 0.292 236 T C -1.117 173.658 174.700 0.124 0.000 1.087 236 T CA -0.729 61.439 62.100 0.115 0.000 1.009 236 T CB 2.152 71.073 68.868 0.089 0.000 1.203 236 T HN 1.384 nan 8.240 nan 0.000 0.518 237 A N 1.091 124.000 122.820 0.149 0.000 2.574 237 A HA 0.748 5.066 4.320 -0.003 0.000 0.297 237 A C -1.189 176.496 177.584 0.168 0.000 1.062 237 A CA -1.075 51.041 52.037 0.133 0.000 0.686 237 A CB 1.456 20.526 19.000 0.117 0.000 1.285 237 A HN 0.832 nan 8.150 nan 0.000 0.403 238 K N 0.730 121.205 120.400 0.126 0.000 2.182 238 K HA 0.582 4.900 4.320 -0.003 0.000 0.262 238 K C -1.392 175.300 176.600 0.152 0.000 0.957 238 K CA -0.738 55.630 56.287 0.135 0.000 0.842 238 K CB 2.187 34.722 32.500 0.059 0.000 1.099 238 K HN 0.469 nan 8.250 nan 0.000 0.438 239 L N 2.771 124.128 121.223 0.222 0.000 2.272 239 L HA 0.196 4.534 4.340 -0.003 0.000 0.289 239 L C -0.484 176.512 176.870 0.211 0.000 1.032 239 L CA -0.157 54.817 54.840 0.224 0.000 0.810 239 L CB 1.339 43.562 42.059 0.275 0.000 1.205 239 L HN 0.488 nan 8.230 nan 0.000 0.422 240 Q N 2.793 122.719 119.800 0.211 0.000 2.288 240 Q HA 0.141 4.479 4.340 -0.003 0.000 0.258 240 Q C -0.308 175.810 176.000 0.197 0.000 0.957 240 Q CA 0.121 56.015 55.803 0.153 0.000 0.919 240 Q CB 1.353 30.131 28.738 0.066 0.000 1.185 240 Q HN 0.769 nan 8.270 nan 0.000 0.408 241 S N 3.298 119.130 115.700 0.220 0.000 2.546 241 S HA -0.039 4.429 4.470 -0.003 0.000 0.290 241 S C 1.308 175.956 174.600 0.080 0.000 1.290 241 S CA -0.401 57.913 58.200 0.189 0.000 1.069 241 S CB 0.205 63.560 63.200 0.259 0.000 0.846 241 S HN 0.654 nan 8.310 nan 0.000 0.495 242 I N 4.900 125.482 120.570 0.020 0.000 2.546 242 I HA 0.032 4.200 4.170 -0.003 0.000 0.255 242 I C 1.391 177.460 176.117 -0.081 0.000 1.163 242 I CA 1.536 62.814 61.300 -0.035 0.000 1.457 242 I CB -0.042 37.922 38.000 -0.060 0.000 1.092 242 I HN 0.804 nan 8.210 nan 0.000 0.434 243 L N -1.750 119.417 121.223 -0.095 0.000 2.537 243 L HA 0.225 4.563 4.340 -0.003 0.000 0.224 243 L C -0.249 176.345 176.870 -0.460 0.000 1.065 243 L CA -0.082 54.607 54.840 -0.252 0.000 0.860 243 L CB 0.054 41.961 42.059 -0.255 0.000 1.086 243 L HN -0.088 nan 8.230 nan 0.000 0.482 244 F N -0.018 119.906 119.950 -0.043 0.000 2.382 244 F HA 0.178 4.704 4.527 -0.003 0.000 0.361 244 F C 1.505 177.339 175.800 0.058 0.000 1.109 244 F CA -0.657 57.358 58.000 0.026 0.000 1.031 244 F CB 1.429 40.462 39.000 0.054 0.000 1.234 244 F HN -0.119 nan 8.300 nan 0.000 0.445 245 S N 1.585 117.366 115.700 0.135 0.000 2.402 245 S HA -0.314 4.155 4.470 -0.003 0.000 0.233 245 S C 1.443 176.125 174.600 0.135 0.000 1.030 245 S CA 1.926 60.182 58.200 0.095 0.000 1.003 245 S CB -0.872 62.353 63.200 0.043 0.000 0.813 245 S HN 0.827 nan 8.310 nan 0.000 0.477 246 N N -0.805 118.014 118.700 0.199 0.000 2.467 246 N HA 0.012 4.751 4.740 -0.003 0.000 0.184 246 N C 0.160 175.799 175.510 0.215 0.000 1.106 246 N CA -0.260 52.898 53.050 0.179 0.000 0.892 246 N CB -0.231 38.364 38.487 0.180 0.000 0.969 246 N HN 0.585 nan 8.380 nan 0.000 0.454 247 Y N 1.224 121.605 120.300 0.135 0.000 2.330 247 Y HA 0.507 5.055 4.550 -0.003 0.000 0.336 247 Y C -0.779 175.160 175.900 0.066 0.000 1.036 247 Y CA -0.864 57.294 58.100 0.098 0.000 1.125 247 Y CB 0.905 39.392 38.460 0.044 0.000 1.194 247 Y HN -0.075 nan 8.280 nan 0.000 0.469 248 M N 5.276 124.549 119.600 -0.545 0.000 2.433 248 M HA 0.279 4.757 4.480 -0.003 0.000 0.290 248 M C -1.576 174.380 176.300 -0.573 0.000 1.173 248 M CA -0.713 54.381 55.300 -0.343 0.000 0.905 248 M CB 2.694 35.214 32.600 -0.133 0.000 1.692 248 M HN 0.663 nan 8.290 nan 0.000 0.462 249 E N 1.974 122.020 120.200 -0.255 0.000 2.199 249 E HA 0.287 4.635 4.350 -0.003 0.000 0.265 249 E C -1.386 175.180 176.600 -0.056 0.000 0.882 249 E CA -0.429 55.848 56.400 -0.206 0.000 0.759 249 E CB 1.953 31.616 29.700 -0.062 0.000 1.148 249 E HN 0.648 nan 8.360 nan 0.000 0.412 250 E N 3.857 123.983 120.200 -0.122 0.000 2.259 250 E HA 0.176 4.524 4.350 -0.003 0.000 0.281 250 E C -1.454 175.095 176.600 -0.085 0.000 1.027 250 E CA -0.400 55.990 56.400 -0.017 0.000 0.838 250 E CB 0.600 30.288 29.700 -0.020 0.000 1.066 250 E HN 0.416 nan 8.360 nan 0.000 0.401 251 Y N 2.514 122.851 120.300 0.061 0.000 2.429 251 Y HA 0.253 4.802 4.550 -0.003 0.000 0.342 251 Y C 0.138 176.080 175.900 0.069 0.000 1.004 251 Y CA -0.927 57.222 58.100 0.081 0.000 1.075 251 Y CB 1.570 40.087 38.460 0.095 0.000 1.214 251 Y HN 0.390 nan 8.280 nan 0.000 0.455 252 K N 2.457 122.982 120.400 0.209 0.000 2.312 252 K HA 0.480 4.798 4.320 -0.003 0.000 0.287 252 K C -1.460 175.198 176.600 0.096 0.000 1.062 252 K CA -0.259 56.103 56.287 0.125 0.000 0.934 252 K CB 0.462 33.015 32.500 0.089 0.000 1.027 252 K HN 0.538 nan 8.250 nan 0.000 0.478 253 V N 5.153 125.118 119.914 0.084 0.000 2.311 253 V HA 0.196 4.314 4.120 -0.003 0.000 0.275 253 V C -0.592 175.482 176.094 -0.032 0.000 1.022 253 V CA -0.583 61.732 62.300 0.024 0.000 0.830 253 V CB 1.022 32.946 31.823 0.168 0.000 1.012 253 V HN 0.789 nan 8.190 nan 0.000 0.452 254 D N 3.534 123.826 120.400 -0.180 0.000 2.602 254 D HA 0.335 4.973 4.640 -0.003 0.000 0.245 254 D C 0.120 176.269 176.300 -0.252 0.000 1.325 254 D CA -0.420 53.512 54.000 -0.112 0.000 0.952 254 D CB 1.542 42.317 40.800 -0.041 0.000 1.317 254 D HN 0.268 nan 8.370 nan 0.000 0.577 255 F N 2.271 122.168 119.950 -0.088 0.000 2.615 255 F HA 0.116 4.641 4.527 -0.003 0.000 0.297 255 F C 2.337 178.077 175.800 -0.100 0.000 1.124 255 F CA 0.411 58.325 58.000 -0.143 0.000 1.451 255 F CB 0.272 39.154 39.000 -0.197 0.000 1.103 255 F HN 0.291 nan 8.300 nan 0.000 0.569 256 K N 0.503 120.949 120.400 0.077 0.000 2.019 256 K HA 0.012 4.331 4.320 -0.003 0.000 0.209 256 K C 0.855 177.460 176.600 0.009 0.000 1.032 256 K CA 0.092 56.403 56.287 0.039 0.000 0.947 256 K CB -0.048 32.475 32.500 0.039 0.000 0.757 256 K HN -0.243 nan 8.250 nan 0.000 0.444 257 R N 2.730 123.232 120.500 0.004 0.000 4.158 257 R HA -0.088 4.250 4.340 -0.003 0.000 0.269 257 R C 0.162 176.456 176.300 -0.010 0.000 0.622 257 R CA 0.805 56.905 56.100 -0.000 0.000 0.964 257 R CB -1.432 28.869 30.300 0.001 0.000 0.927 257 R HN 0.610 nan 8.270 nan 0.000 0.329 258 S N 0.877 116.578 115.700 0.001 0.000 4.150 258 S HA -0.358 4.110 4.470 -0.003 0.000 0.551 258 S C 0.873 175.464 174.600 -0.014 0.000 1.874 258 S CA 1.754 59.957 58.200 0.005 0.000 4.241 258 S CB -0.786 62.429 63.200 0.025 0.000 0.292 258 S HN 0.827 nan 8.310 nan 0.000 0.469 259 T N -0.077 114.468 114.554 -0.015 0.000 2.849 259 T HA 0.386 4.734 4.350 -0.003 0.000 0.111 259 T C 0.517 175.225 174.700 0.012 0.000 2.677 259 T CA 1.301 63.376 62.100 -0.042 0.000 1.065 259 T CB -1.676 67.146 68.868 -0.076 0.000 2.598 259 T HN 2.642 nan 8.240 nan 0.000 0.228 260 A N 0.547 123.380 122.820 0.021 0.000 5.570 260 A HA -0.151 4.167 4.320 -0.003 0.000 0.277 260 A C 1.354 178.985 177.584 0.078 0.000 2.110 260 A CA 1.203 53.269 52.037 0.049 0.000 0.715 260 A CB -2.091 16.941 19.000 0.053 0.000 1.145 260 A HN 1.701 nan 8.150 nan 0.000 0.356 261 I N -1.685 118.948 120.570 0.104 0.000 3.876 261 I HA -0.260 3.908 4.170 -0.003 0.000 0.148 261 I C 1.491 177.718 176.117 0.183 0.000 0.754 261 I CA 3.064 64.442 61.300 0.131 0.000 0.952 261 I CB -1.474 36.633 38.000 0.177 0.000 0.738 261 I HN 0.927 nan 8.210 nan 0.000 0.283 262 Y N 3.446 123.802 120.300 0.094 0.000 2.425 262 Y HA 0.299 4.847 4.550 -0.003 0.000 0.347 262 Y C 0.422 176.399 175.900 0.128 0.000 0.976 262 Y CA -1.019 57.148 58.100 0.111 0.000 1.190 262 Y CB 0.007 38.557 38.460 0.151 0.000 1.136 262 Y HN 0.251 nan 8.280 nan 0.000 0.517 263 N N 8.252 126.731 118.700 -0.367 0.000 2.558 263 N HA 0.275 5.013 4.740 -0.003 0.000 0.242 263 N C -2.308 172.896 175.510 -0.509 0.000 0.979 263 N CA -2.038 50.792 53.050 -0.367 0.000 0.931 263 N CB 1.585 40.039 38.487 -0.055 0.000 1.122 263 N HN 0.340 nan 8.380 nan 0.000 0.508 264 P HA -0.147 nan 4.420 nan 0.000 0.216 264 P C 1.090 178.317 177.300 -0.121 0.000 1.153 264 P CA 1.527 64.474 63.100 -0.254 0.000 0.858 264 P CB 0.241 31.914 31.700 -0.044 0.000 0.789 265 M N -1.134 118.386 119.600 -0.133 0.000 2.213 265 M HA -0.107 4.371 4.480 -0.003 0.000 0.263 265 M C 2.307 178.578 176.300 -0.048 0.000 1.062 265 M CA 1.658 56.929 55.300 -0.049 0.000 1.105 265 M CB -1.429 30.991 32.600 -0.299 0.000 1.385 265 M HN -0.122 nan 8.290 nan 0.000 0.417 266 S N 0.060 115.752 115.700 -0.013 0.000 2.368 266 S HA -0.209 4.259 4.470 -0.003 0.000 0.225 266 S C 1.998 176.535 174.600 -0.106 0.000 1.030 266 S CA 1.686 59.862 58.200 -0.039 0.000 0.999 266 S CB -0.235 63.024 63.200 0.099 0.000 0.844 266 S HN 0.618 nan 8.310 nan 0.000 0.459 267 E N 0.366 120.545 120.200 -0.035 0.000 2.051 267 E HA -0.132 4.216 4.350 -0.003 0.000 0.192 267 E C 2.044 178.554 176.600 -0.149 0.000 0.991 267 E CA 1.528 57.944 56.400 0.028 0.000 0.799 267 E CB -0.319 29.506 29.700 0.208 0.000 0.748 267 E HN 0.670 nan 8.360 nan 0.000 0.449 268 I N 0.923 121.295 120.570 -0.331 0.000 2.163 268 I HA -0.223 3.945 4.170 -0.003 0.000 0.243 268 I C 2.609 178.421 176.117 -0.510 0.000 1.085 268 I CA 1.291 62.324 61.300 -0.445 0.000 1.347 268 I CB -0.721 36.997 38.000 -0.471 0.000 1.044 268 I HN 0.296 nan 8.210 nan 0.000 0.408 269 G N 0.883 109.195 108.800 -0.814 0.000 2.469 269 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.219 269 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.219 269 G C 1.748 176.163 174.900 -0.809 0.000 1.150 269 G CA 0.786 44.920 45.100 -1.610 0.000 0.763 269 G HN 0.338 nan 8.290 nan 0.000 0.561 270 K N -0.215 119.915 120.400 -0.451 0.000 2.057 270 K HA 0.104 4.422 4.320 -0.003 0.000 0.206 270 K C 2.561 179.086 176.600 -0.126 0.000 1.050 270 K CA 0.714 56.874 56.287 -0.212 0.000 0.935 270 K CB -0.287 32.209 32.500 -0.007 0.000 0.715 270 K HN 0.265 nan 8.250 nan 0.000 0.439 271 L N 0.891 122.106 121.223 -0.013 0.000 2.017 271 L HA -0.194 4.145 4.340 -0.003 0.000 0.208 271 L C 2.402 179.271 176.870 -0.001 0.000 1.073 271 L CA 1.216 56.129 54.840 0.121 0.000 0.745 271 L CB -0.438 41.676 42.059 0.091 0.000 0.894 271 L HN 0.184 nan 8.230 nan 0.000 0.432 272 I N -0.393 120.029 120.570 -0.247 0.000 2.226 272 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 272 I C 2.468 178.519 176.117 -0.110 0.000 1.100 272 I CA 1.376 62.433 61.300 -0.405 0.000 1.374 272 I CB -0.300 37.294 38.000 -0.676 0.000 1.057 272 I HN 0.338 nan 8.210 nan 0.000 0.413 273 E N 0.008 120.159 120.200 -0.081 0.000 2.106 273 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 273 E C 2.148 178.728 176.600 -0.033 0.000 0.984 273 E CA 1.136 57.554 56.400 0.029 0.000 0.806 273 E CB -0.108 29.626 29.700 0.057 0.000 0.750 273 E HN 0.566 nan 8.360 nan 0.000 0.458 274 Y N 0.781 121.112 120.300 0.051 0.000 2.274 274 Y HA -0.199 4.350 4.550 -0.003 0.000 0.290 274 Y C 2.751 178.767 175.900 0.193 0.000 1.145 274 Y CA 0.538 58.695 58.100 0.095 0.000 1.203 274 Y CB 0.181 38.798 38.460 0.263 0.000 0.984 274 Y HN -0.002 nan 8.280 nan 0.000 0.533 275 S N -0.626 115.271 115.700 0.329 0.000 2.348 275 S HA -0.228 4.240 4.470 -0.003 0.000 0.221 275 S C 2.084 176.843 174.600 0.264 0.000 1.033 275 S CA 1.452 59.849 58.200 0.329 0.000 1.010 275 S CB -0.759 62.625 63.200 0.307 0.000 0.891 275 S HN 0.514 nan 8.310 nan 0.000 0.442 276 C N 1.117 120.545 119.300 0.213 0.000 2.422 276 C HA 0.078 4.537 4.460 -0.003 0.000 0.279 276 C C 2.458 177.493 174.990 0.075 0.000 1.305 276 C CA 0.321 59.456 59.018 0.195 0.000 1.757 276 C CB -1.395 26.536 27.740 0.318 0.000 1.962 276 C HN 0.508 nan 8.230 nan 0.000 0.499 277 L N -0.280 120.894 121.223 -0.081 0.000 2.127 277 L HA -0.008 4.330 4.340 -0.003 0.000 0.203 277 L C 2.218 179.021 176.870 -0.113 0.000 1.080 277 L CA 1.287 55.952 54.840 -0.291 0.000 0.768 277 L CB 0.030 41.768 42.059 -0.536 0.000 0.924 277 L HN 0.204 nan 8.230 nan 0.000 0.444 278 V N -2.381 117.521 119.914 -0.020 0.000 2.948 278 V HA -0.010 4.108 4.120 -0.003 0.000 0.234 278 V C 1.588 177.599 176.094 -0.139 0.000 1.205 278 V CA 0.430 62.630 62.300 -0.166 0.000 1.234 278 V CB -0.135 31.398 31.823 -0.483 0.000 1.020 278 V HN 0.129 nan 8.190 nan 0.000 0.491 279 F N 0.177 120.111 119.950 -0.027 0.000 2.661 279 F HA 0.222 4.747 4.527 -0.003 0.000 0.298 279 F C 0.672 176.463 175.800 -0.014 0.000 1.137 279 F CA 0.415 58.412 58.000 -0.004 0.000 1.454 279 F CB 0.013 39.013 39.000 0.001 0.000 1.103 279 F HN 0.032 nan 8.300 nan 0.000 0.577 280 L N 1.121 122.360 121.223 0.027 0.000 2.325 280 L HA 0.442 4.780 4.340 -0.003 0.000 0.278 280 L C -2.371 174.120 176.870 -0.631 0.000 1.023 280 L CA -2.834 51.897 54.840 -0.182 0.000 0.811 280 L CB 0.852 42.910 42.059 -0.001 0.000 1.249 280 L HN -0.246 nan 8.230 nan 0.000 0.431 281 P HA 0.234 nan 4.420 nan 0.000 0.281 281 P C -0.299 176.950 177.300 -0.085 0.000 1.249 281 P CA -0.465 62.360 63.100 -0.459 0.000 0.810 281 P CB 0.744 32.389 31.700 -0.092 0.000 1.008 282 S N 2.643 118.313 115.700 -0.050 0.000 2.563 282 S HA 0.086 4.555 4.470 -0.003 0.000 0.284 282 S C -1.467 173.134 174.600 0.002 0.000 1.331 282 S CA -0.311 57.884 58.200 -0.008 0.000 1.047 282 S CB -0.245 62.952 63.200 -0.005 0.000 0.859 282 S HN 0.375 nan 8.310 nan 0.000 0.514 283 P HA 0.166 nan 4.420 nan 0.000 0.236 283 P C 0.465 177.663 177.300 -0.170 0.000 1.174 283 P CA 0.465 63.435 63.100 -0.218 0.000 0.840 283 P CB 0.112 31.564 31.700 -0.414 0.000 0.947 284 Y N 0.568 120.847 120.300 -0.036 0.000 2.256 284 Y HA -0.127 4.422 4.550 -0.003 0.000 0.288 284 Y C 2.440 178.339 175.900 -0.002 0.000 1.155 284 Y CA 0.985 59.071 58.100 -0.024 0.000 1.203 284 Y CB -1.979 36.458 38.460 -0.039 0.000 0.980 284 Y HN -0.108 nan 8.280 nan 0.000 0.530 285 A N 0.395 123.306 122.820 0.152 0.000 1.978 285 A HA -0.203 4.115 4.320 -0.003 0.000 0.220 285 A C 2.091 179.747 177.584 0.119 0.000 1.170 285 A CA 1.834 53.943 52.037 0.119 0.000 0.636 285 A CB -0.370 18.671 19.000 0.067 0.000 0.810 285 A HN 0.354 nan 8.150 nan 0.000 0.448 286 E N 0.215 120.457 120.200 0.070 0.000 2.008 286 E HA -0.176 4.172 4.350 -0.003 0.000 0.191 286 E C 2.197 178.828 176.600 0.051 0.000 0.986 286 E CA 1.437 57.867 56.400 0.049 0.000 0.807 286 E CB -0.882 28.821 29.700 0.005 0.000 0.766 286 E HN 0.810 nan 8.360 nan 0.000 0.450 287 Q N 0.567 120.387 119.800 0.034 0.000 2.029 287 Q HA -0.182 4.156 4.340 -0.003 0.000 0.209 287 Q C 2.261 178.305 176.000 0.074 0.000 0.999 287 Q CA 1.252 57.077 55.803 0.037 0.000 0.857 287 Q CB -0.313 28.440 28.738 0.025 0.000 0.926 287 Q HN 0.143 nan 8.270 nan 0.000 0.415 288 L N 1.267 122.558 121.223 0.113 0.000 1.990 288 L HA -0.245 4.094 4.340 -0.003 0.000 0.213 288 L C 2.412 179.370 176.870 0.147 0.000 1.072 288 L CA 2.007 56.939 54.840 0.154 0.000 0.755 288 L CB -0.894 41.288 42.059 0.205 0.000 0.889 288 L HN 0.311 nan 8.230 nan 0.000 0.432 289 K N -0.055 120.433 120.400 0.147 0.000 2.020 289 K HA -0.234 4.084 4.320 -0.003 0.000 0.212 289 K C 1.814 178.446 176.600 0.053 0.000 1.050 289 K CA 2.178 58.542 56.287 0.127 0.000 0.929 289 K CB 0.022 32.601 32.500 0.131 0.000 0.714 289 K HN 0.474 nan 8.250 nan 0.000 0.443 290 E N -0.910 119.314 120.200 0.040 0.000 2.122 290 E HA -0.061 4.287 4.350 -0.003 0.000 0.190 290 E C 1.967 178.584 176.600 0.028 0.000 0.977 290 E CA 1.348 57.757 56.400 0.016 0.000 0.820 290 E CB 0.080 29.785 29.700 0.007 0.000 0.770 290 E HN 0.301 nan 8.360 nan 0.000 0.462 291 T N 0.811 115.392 114.554 0.044 0.000 2.857 291 T HA -0.030 4.318 4.350 -0.003 0.000 0.266 291 T C 1.721 176.457 174.700 0.061 0.000 1.048 291 T CA 0.875 63.004 62.100 0.047 0.000 1.139 291 T CB 0.067 68.965 68.868 0.050 0.000 0.874 291 T HN -0.013 nan 8.240 nan 0.000 0.455 292 I N -0.147 120.474 120.570 0.084 0.000 3.194 292 I HA 0.228 4.396 4.170 -0.003 0.000 0.271 292 I C 1.985 178.153 176.117 0.086 0.000 1.150 292 I CA 0.376 61.730 61.300 0.091 0.000 1.440 292 I CB -0.336 37.745 38.000 0.135 0.000 1.276 292 I HN 0.091 nan 8.210 nan 0.000 0.457 293 L N 0.932 122.211 121.223 0.094 0.000 2.043 293 L HA -0.174 4.164 4.340 -0.003 0.000 0.212 293 L C -0.320 176.603 176.870 0.089 0.000 1.075 293 L CA 1.815 56.717 54.840 0.104 0.000 0.752 293 L CB -2.025 40.089 42.059 0.092 0.000 0.891 293 L HN 0.199 nan 8.230 nan 0.000 0.432 294 P HA -0.147 nan 4.420 nan 0.000 0.215 294 P C 0.773 178.115 177.300 0.070 0.000 1.157 294 P CA 1.534 64.654 63.100 0.034 0.000 0.868 294 P CB -0.030 31.677 31.700 0.012 0.000 0.788 295 D N -1.216 119.232 120.400 0.080 0.000 2.183 295 D HA -0.102 4.536 4.640 -0.003 0.000 0.203 295 D C 1.792 178.193 176.300 0.169 0.000 0.969 295 D CA 0.488 54.548 54.000 0.099 0.000 0.842 295 D CB -0.919 39.927 40.800 0.075 0.000 0.957 295 D HN 0.023 nan 8.370 nan 0.000 0.484 296 L N 0.824 122.157 121.223 0.185 0.000 2.017 296 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 296 L C 1.616 178.799 176.870 0.522 0.000 1.073 296 L CA 1.655 56.671 54.840 0.293 0.000 0.745 296 L CB -0.439 41.731 42.059 0.185 0.000 0.894 296 L HN -0.028 nan 8.230 nan 0.000 0.432 297 N N -0.158 118.773 118.700 0.385 0.000 2.084 297 N HA -0.152 4.586 4.740 -0.003 0.000 0.190 297 N C 1.776 177.422 175.510 0.227 0.000 1.030 297 N CA 1.560 54.770 53.050 0.266 0.000 0.849 297 N CB -0.314 38.208 38.487 0.058 0.000 1.012 297 N HN 0.525 nan 8.380 nan 0.000 0.423 298 A N 0.995 123.912 122.820 0.162 0.000 1.858 298 A HA -0.105 4.213 4.320 -0.003 0.000 0.216 298 A C 2.532 180.183 177.584 0.111 0.000 1.190 298 A CA 1.838 53.935 52.037 0.100 0.000 0.617 298 A CB -0.899 18.137 19.000 0.061 0.000 0.827 298 A HN 0.265 nan 8.150 nan 0.000 0.443 299 S N -0.970 114.834 115.700 0.174 0.000 2.380 299 S HA -0.221 4.247 4.470 -0.003 0.000 0.229 299 S C 1.650 176.277 174.600 0.045 0.000 1.043 299 S CA 1.794 60.080 58.200 0.143 0.000 1.038 299 S CB -0.593 62.797 63.200 0.316 0.000 0.872 299 S HN 0.594 nan 8.310 nan 0.000 0.456 300 F N 2.867 122.896 119.950 0.132 0.000 2.031 300 F HA -0.169 4.356 4.527 -0.003 0.000 0.295 300 F C 2.007 177.769 175.800 -0.063 0.000 1.133 300 F CA 1.876 59.918 58.000 0.070 0.000 1.188 300 F CB -0.581 38.616 39.000 0.328 0.000 0.974 300 F HN 0.087 nan 8.300 nan 0.000 0.473 301 D N 0.046 120.500 120.400 0.090 0.000 2.190 301 D HA -0.241 4.397 4.640 -0.003 0.000 0.200 301 D C 1.405 177.592 176.300 -0.189 0.000 0.992 301 D CA 1.759 55.727 54.000 -0.052 0.000 0.854 301 D CB -0.832 39.983 40.800 0.025 0.000 0.936 301 D HN 0.558 nan 8.370 nan 0.000 0.462 302 N N -0.305 118.265 118.700 -0.216 0.000 2.336 302 N HA 0.021 4.759 4.740 -0.003 0.000 0.189 302 N C -0.275 174.992 175.510 -0.406 0.000 1.113 302 N CA 0.011 52.917 53.050 -0.240 0.000 0.858 302 N CB 0.443 38.836 38.487 -0.157 0.000 0.970 302 N HN -0.192 nan 8.380 nan 0.000 0.471 303 S N 0.985 116.237 115.700 -0.745 0.000 3.587 303 S HA -0.169 4.299 4.470 -0.003 0.000 0.337 303 S C -0.403 173.564 174.600 -1.055 0.000 1.119 303 S CA 0.596 58.030 58.200 -1.276 0.000 0.976 303 S CB -1.194 61.697 63.200 -0.514 0.000 0.922 303 S HN 0.512 nan 8.310 nan 0.000 0.503 304 D N 1.258 121.180 120.400 -0.798 0.000 2.422 304 D HA 0.340 4.978 4.640 -0.003 0.000 0.227 304 D C 1.167 177.330 176.300 -0.229 0.000 1.190 304 D CA 0.109 53.892 54.000 -0.361 0.000 0.905 304 D CB 0.670 41.370 40.800 -0.167 0.000 1.034 304 D HN 0.248 nan 8.370 nan 0.000 0.507 305 T N 3.305 117.808 114.554 -0.086 0.000 2.643 305 T HA -0.151 4.197 4.350 -0.003 0.000 0.264 305 T C 1.786 176.628 174.700 0.238 0.000 1.045 305 T CA 0.968 63.205 62.100 0.227 0.000 1.155 305 T CB 0.117 69.125 68.868 0.233 0.000 0.863 305 T HN 0.404 nan 8.240 nan 0.000 0.420 306 K N 0.483 120.963 120.400 0.134 0.000 2.103 306 K HA -0.073 4.245 4.320 -0.003 0.000 0.207 306 K C 2.568 179.239 176.600 0.118 0.000 1.048 306 K CA 1.365 57.720 56.287 0.114 0.000 0.930 306 K CB -0.584 31.958 32.500 0.070 0.000 0.716 306 K HN 0.432 nan 8.250 nan 0.000 0.444 307 G N 0.588 109.457 108.800 0.115 0.000 2.403 307 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.216 307 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.216 307 G C 1.345 176.353 174.900 0.180 0.000 1.154 307 G CA 0.127 45.297 45.100 0.116 0.000 0.784 307 G HN 0.206 nan 8.290 nan 0.000 0.538 308 F N 1.416 121.428 119.950 0.104 0.000 2.102 308 F HA -0.074 4.451 4.527 -0.003 0.000 0.298 308 F C 2.673 178.558 175.800 0.142 0.000 1.105 308 F CA 1.232 59.337 58.000 0.175 0.000 1.239 308 F CB -0.257 38.937 39.000 0.324 0.000 0.991 308 F HN 0.001 nan 8.300 nan 0.000 0.474 309 V N 0.580 120.590 119.914 0.159 0.000 2.427 309 V HA -0.316 3.802 4.120 -0.003 0.000 0.248 309 V C 1.962 178.051 176.094 -0.008 0.000 1.051 309 V CA 2.277 64.602 62.300 0.042 0.000 1.048 309 V CB -0.986 30.914 31.823 0.129 0.000 0.666 309 V HN 0.391 nan 8.190 nan 0.000 0.456 310 N N 0.430 119.148 118.700 0.030 0.000 2.166 310 N HA -0.151 4.587 4.740 -0.003 0.000 0.186 310 N C 1.938 177.450 175.510 0.003 0.000 1.019 310 N CA 1.170 54.235 53.050 0.024 0.000 0.856 310 N CB -0.263 38.248 38.487 0.041 0.000 0.993 310 N HN 0.496 nan 8.380 nan 0.000 0.426 311 A N 1.208 124.012 122.820 -0.027 0.000 1.930 311 A HA -0.085 4.234 4.320 -0.003 0.000 0.217 311 A C 2.107 179.656 177.584 -0.057 0.000 1.175 311 A CA 0.912 52.928 52.037 -0.035 0.000 0.627 311 A CB -0.498 18.471 19.000 -0.051 0.000 0.815 311 A HN 0.180 nan 8.150 nan 0.000 0.443 312 I N 0.029 120.502 120.570 -0.161 0.000 2.163 312 I HA -0.258 3.910 4.170 -0.003 0.000 0.240 312 I C 2.098 178.246 176.117 0.051 0.000 1.081 312 I CA 1.240 62.470 61.300 -0.116 0.000 1.353 312 I CB -0.483 37.388 38.000 -0.214 0.000 1.054 312 I HN 0.324 nan 8.210 nan 0.000 0.407 313 N N 0.803 119.516 118.700 0.022 0.000 2.205 313 N HA -0.191 4.547 4.740 -0.003 0.000 0.186 313 N C 1.815 177.351 175.510 0.044 0.000 1.015 313 N CA 1.237 54.311 53.050 0.040 0.000 0.862 313 N CB -0.364 38.141 38.487 0.029 0.000 0.986 313 N HN 0.231 nan 8.380 nan 0.000 0.429 314 L N 0.316 121.568 121.223 0.049 0.000 2.109 314 L HA -0.092 4.246 4.340 -0.003 0.000 0.207 314 L C 2.177 179.086 176.870 0.064 0.000 1.086 314 L CA 1.292 56.160 54.840 0.047 0.000 0.760 314 L CB -0.900 41.188 42.059 0.048 0.000 0.910 314 L HN 0.121 nan 8.230 nan 0.000 0.437 315 Y N 0.378 120.664 120.300 -0.023 0.000 2.145 315 Y HA -0.257 4.291 4.550 -0.003 0.000 0.286 315 Y C 2.333 178.230 175.900 -0.005 0.000 1.145 315 Y CA 2.085 60.176 58.100 -0.015 0.000 1.148 315 Y CB -0.397 38.039 38.460 -0.039 0.000 0.981 315 Y HN 0.324 nan 8.280 nan 0.000 0.507 316 N N 0.769 119.424 118.700 -0.076 0.000 2.084 316 N HA -0.174 4.564 4.740 -0.003 0.000 0.190 316 N C 1.714 177.129 175.510 -0.158 0.000 1.030 316 N CA 1.815 54.772 53.050 -0.155 0.000 0.849 316 N CB -0.385 38.108 38.487 0.009 0.000 1.012 316 N HN 0.457 nan 8.380 nan 0.000 0.423 317 K N 0.611 120.963 120.400 -0.080 0.000 2.063 317 K HA -0.034 4.284 4.320 -0.003 0.000 0.208 317 K C 2.176 178.728 176.600 -0.080 0.000 1.048 317 K CA 1.155 57.407 56.287 -0.058 0.000 0.928 317 K CB -0.153 32.333 32.500 -0.022 0.000 0.713 317 K HN 0.209 nan 8.250 nan 0.000 0.442 318 M N 0.447 119.987 119.600 -0.100 0.000 2.132 318 M HA -0.142 4.336 4.480 -0.003 0.000 0.263 318 M C 2.135 178.352 176.300 -0.138 0.000 1.065 318 M CA 1.171 56.421 55.300 -0.084 0.000 1.122 318 M CB -0.333 32.236 32.600 -0.051 0.000 1.365 318 M HN 0.078 nan 8.290 nan 0.000 0.411 319 I N 0.501 120.897 120.570 -0.290 0.000 2.208 319 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 319 I C 2.236 178.239 176.117 -0.191 0.000 1.097 319 I CA 1.701 62.817 61.300 -0.307 0.000 1.363 319 I CB -1.109 36.588 38.000 -0.504 0.000 1.051 319 I HN 0.329 nan 8.210 nan 0.000 0.413 320 R N 0.480 120.891 120.500 -0.148 0.000 2.285 320 R HA -0.108 4.231 4.340 -0.003 0.000 0.213 320 R C 1.572 177.828 176.300 -0.073 0.000 1.068 320 R CA 0.550 56.593 56.100 -0.094 0.000 1.004 320 R CB 0.007 30.268 30.300 -0.065 0.000 0.873 320 R HN 0.354 nan 8.270 nan 0.000 0.467 321 E N 0.282 120.443 120.200 -0.065 0.000 2.474 321 E HA 0.076 4.424 4.350 -0.003 0.000 0.194 321 E C 0.228 176.812 176.600 -0.027 0.000 1.041 321 E CA 0.269 56.654 56.400 -0.025 0.000 0.874 321 E CB 0.354 30.060 29.700 0.011 0.000 0.914 321 E HN 0.334 nan 8.360 nan 0.000 0.498 322 I N 2.894 123.390 120.570 -0.124 0.000 2.371 322 I HA 0.142 4.310 4.170 -0.003 0.000 0.290 322 I C -2.147 173.831 176.117 -0.232 0.000 1.028 322 I CA -2.113 59.008 61.300 -0.298 0.000 1.345 322 I CB 0.536 38.199 38.000 -0.561 0.000 1.407 322 I HN -0.322 nan 8.210 nan 0.000 0.501 323 P HA 0.075 nan 4.420 nan 0.000 0.266 323 P C 0.613 177.820 177.300 -0.154 0.000 1.215 323 P CA -0.167 62.863 63.100 -0.117 0.000 0.763 323 P CB 0.548 32.215 31.700 -0.055 0.000 0.806 324 R N 3.296 123.719 120.500 -0.128 0.000 2.113 324 R HA -0.257 4.081 4.340 -0.003 0.000 0.244 324 R C 1.546 177.775 176.300 -0.118 0.000 1.142 324 R CA 1.668 57.687 56.100 -0.135 0.000 0.953 324 R CB -0.183 30.040 30.300 -0.129 0.000 0.860 324 R HN 0.440 nan 8.270 nan 0.000 0.438 325 Q N -0.021 119.726 119.800 -0.089 0.000 2.297 325 Q HA -0.131 4.207 4.340 -0.003 0.000 0.208 325 Q C 1.957 177.923 176.000 -0.058 0.000 0.981 325 Q CA 1.017 56.781 55.803 -0.066 0.000 0.876 325 Q CB -0.151 28.560 28.738 -0.045 0.000 0.921 325 Q HN 0.299 nan 8.270 nan 0.000 0.446 326 R N 0.199 120.653 120.500 -0.078 0.000 2.073 326 R HA 0.074 4.412 4.340 -0.003 0.000 0.229 326 R C 2.332 178.593 176.300 -0.066 0.000 1.120 326 R CA 0.565 56.627 56.100 -0.062 0.000 0.967 326 R CB -0.521 29.719 30.300 -0.100 0.000 0.862 326 R HN 0.324 nan 8.270 nan 0.000 0.436 327 I N 0.572 121.072 120.570 -0.117 0.000 2.179 327 I HA -0.267 3.901 4.170 -0.003 0.000 0.242 327 I C 2.265 178.365 176.117 -0.029 0.000 1.088 327 I CA 1.294 62.551 61.300 -0.073 0.000 1.357 327 I CB -0.272 37.671 38.000 -0.094 0.000 1.051 327 I HN 0.033 nan 8.210 nan 0.000 0.409 328 I N 0.615 121.150 120.570 -0.059 0.000 2.226 328 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 328 I C 1.927 178.008 176.117 -0.060 0.000 1.100 328 I CA 1.561 62.822 61.300 -0.064 0.000 1.374 328 I CB -0.514 37.450 38.000 -0.061 0.000 1.057 328 I HN 0.189 nan 8.210 nan 0.000 0.413 329 D N -0.300 120.081 120.400 -0.033 0.000 2.182 329 D HA -0.236 4.402 4.640 -0.003 0.000 0.201 329 D C 2.068 178.354 176.300 -0.023 0.000 0.986 329 D CA 1.057 55.044 54.000 -0.022 0.000 0.847 329 D CB -0.178 40.621 40.800 -0.001 0.000 0.942 329 D HN 0.393 nan 8.370 nan 0.000 0.467 330 H N 0.353 119.359 119.070 -0.106 0.000 2.333 330 H HA -0.018 4.537 4.556 -0.003 0.000 0.302 330 H C 2.142 177.344 175.328 -0.210 0.000 1.075 330 H CA 0.834 56.806 56.048 -0.127 0.000 1.348 330 H CB -0.164 29.531 29.762 -0.111 0.000 1.393 330 H HN 0.124 nan 8.280 nan 0.000 0.509 331 L N 0.759 121.769 121.223 -0.354 0.000 2.089 331 L HA -0.213 4.125 4.340 -0.003 0.000 0.213 331 L C 2.576 179.182 176.870 -0.440 0.000 1.079 331 L CA 1.662 56.127 54.840 -0.626 0.000 0.758 331 L CB -0.570 41.085 42.059 -0.673 0.000 0.891 331 L HN 0.414 nan 8.230 nan 0.000 0.433 332 E N -0.107 119.941 120.200 -0.253 0.000 2.265 332 E HA -0.204 4.144 4.350 -0.003 0.000 0.196 332 E C 1.884 178.390 176.600 -0.157 0.000 0.996 332 E CA 1.563 57.876 56.400 -0.145 0.000 0.832 332 E CB 0.157 29.805 29.700 -0.087 0.000 0.756 332 E HN 0.599 nan 8.360 nan 0.000 0.491 333 T N -1.977 112.433 114.554 -0.239 0.000 3.057 333 T HA 0.159 4.507 4.350 -0.003 0.000 0.254 333 T C 0.954 175.514 174.700 -0.232 0.000 1.094 333 T CA -0.323 61.652 62.100 -0.208 0.000 1.088 333 T CB -0.128 68.623 68.868 -0.195 0.000 0.934 333 T HN -0.019 nan 8.240 nan 0.000 0.497 334 I N 4.110 124.490 120.570 -0.318 0.000 2.668 334 I HA 0.057 4.225 4.170 -0.003 0.000 0.285 334 I C 1.038 177.065 176.117 -0.151 0.000 1.168 334 I CA 0.210 61.352 61.300 -0.264 0.000 1.424 334 I CB 0.547 38.360 38.000 -0.311 0.000 1.377 334 I HN 0.408 nan 8.210 nan 0.000 0.560 335 D N 5.150 125.469 120.400 -0.134 0.000 2.498 335 D HA 0.088 4.726 4.640 -0.003 0.000 0.223 335 D C -0.119 176.118 176.300 -0.106 0.000 1.125 335 D CA -0.063 53.873 54.000 -0.107 0.000 0.835 335 D CB 0.624 41.373 40.800 -0.085 0.000 1.086 335 D HN 0.481 nan 8.370 nan 0.000 0.510 336 K N 0.899 121.230 120.400 -0.115 0.000 2.502 336 K HA 0.698 5.016 4.320 -0.003 0.000 0.257 336 K C -0.563 175.956 176.600 -0.135 0.000 0.938 336 K CA -0.919 55.303 56.287 -0.108 0.000 0.819 336 K CB 2.871 35.321 32.500 -0.083 0.000 1.333 336 K HN 0.095 nan 8.250 nan 0.000 0.434 337 I N -2.938 117.552 120.570 -0.134 0.000 2.994 337 I HA 0.534 4.702 4.170 -0.003 0.000 0.306 337 I C -2.974 173.072 176.117 -0.120 0.000 1.195 337 I CA -3.078 58.123 61.300 -0.165 0.000 1.001 337 I CB 2.427 40.295 38.000 -0.219 0.000 1.244 337 I HN 0.268 nan 8.210 nan 0.000 0.437 338 P HA 0.095 nan 4.420 nan 0.000 0.264 338 P C 0.299 177.551 177.300 -0.080 0.000 1.193 338 P CA -0.099 62.962 63.100 -0.065 0.000 0.763 338 P CB 0.648 32.353 31.700 0.009 0.000 0.810 339 R N 3.188 123.615 120.500 -0.121 0.000 2.139 339 R HA -0.168 4.171 4.340 -0.003 0.000 0.243 339 R C 1.582 177.617 176.300 -0.441 0.000 1.145 339 R CA 2.386 58.346 56.100 -0.234 0.000 0.976 339 R CB -0.542 29.642 30.300 -0.194 0.000 0.866 339 R HN 0.543 nan 8.270 nan 0.000 0.449 340 S N -0.368 115.190 115.700 -0.237 0.000 2.481 340 S HA -0.118 4.350 4.470 -0.003 0.000 0.231 340 S C 1.638 176.214 174.600 -0.039 0.000 0.996 340 S CA 0.460 58.575 58.200 -0.142 0.000 0.942 340 S CB -0.485 62.755 63.200 0.066 0.000 0.768 340 S HN 0.431 nan 8.310 nan 0.000 0.520 341 F N 2.805 122.584 119.950 -0.284 0.000 2.026 341 F HA 0.005 4.531 4.527 -0.003 0.000 0.296 341 F C 1.936 177.592 175.800 -0.240 0.000 1.133 341 F CA 1.201 58.877 58.000 -0.539 0.000 1.188 341 F CB -0.656 38.000 39.000 -0.573 0.000 0.968 341 F HN 0.139 nan 8.300 nan 0.000 0.476 342 I N -0.196 120.195 120.570 -0.298 0.000 2.194 342 I HA -0.405 3.763 4.170 -0.003 0.000 0.246 342 I C 2.504 178.624 176.117 0.005 0.000 1.093 342 I CA 1.949 63.129 61.300 -0.200 0.000 1.355 342 I CB -0.878 37.111 38.000 -0.019 0.000 1.046 342 I HN 0.315 nan 8.210 nan 0.000 0.413 343 H N 0.281 119.307 119.070 -0.073 0.000 2.290 343 H HA -0.192 4.362 4.556 -0.003 0.000 0.298 343 H C 1.802 177.130 175.328 0.001 0.000 1.087 343 H CA 1.272 57.305 56.048 -0.026 0.000 1.291 343 H CB -0.045 29.711 29.762 -0.010 0.000 1.369 343 H HN 0.358 nan 8.280 nan 0.000 0.492 344 D N 0.383 120.862 120.400 0.133 0.000 2.178 344 D HA -0.131 4.508 4.640 -0.003 0.000 0.202 344 D C 1.945 178.280 176.300 0.058 0.000 0.974 344 D CA 0.602 54.694 54.000 0.154 0.000 0.841 344 D CB -0.378 40.602 40.800 0.300 0.000 0.953 344 D HN 0.236 nan 8.370 nan 0.000 0.478 345 F N 1.478 121.226 119.950 -0.337 0.000 2.134 345 F HA -0.099 4.426 4.527 -0.003 0.000 0.299 345 F C 2.138 177.852 175.800 -0.143 0.000 1.097 345 F CA 1.047 58.808 58.000 -0.397 0.000 1.264 345 F CB -0.271 38.270 39.000 -0.765 0.000 1.001 345 F HN -0.143 nan 8.300 nan 0.000 0.479 346 L N -0.718 120.492 121.223 -0.022 0.000 2.141 346 L HA -0.213 4.125 4.340 -0.003 0.000 0.209 346 L C 2.451 179.325 176.870 0.007 0.000 1.094 346 L CA 1.493 56.322 54.840 -0.019 0.000 0.763 346 L CB -0.912 41.197 42.059 0.082 0.000 0.908 346 L HN 0.229 nan 8.230 nan 0.000 0.437 347 H N 0.375 119.423 119.070 -0.036 0.000 2.387 347 H HA -0.137 4.417 4.556 -0.003 0.000 0.299 347 H C 2.152 177.499 175.328 0.032 0.000 1.090 347 H CA 1.653 57.700 56.048 -0.002 0.000 1.332 347 H CB 0.022 29.791 29.762 0.011 0.000 1.386 347 H HN 0.184 nan 8.280 nan 0.000 0.516 348 I N -0.711 119.816 120.570 -0.072 0.000 2.163 348 I HA -0.279 3.889 4.170 -0.003 0.000 0.243 348 I C 2.258 178.261 176.117 -0.190 0.000 1.085 348 I CA 1.204 62.434 61.300 -0.117 0.000 1.347 348 I CB -0.269 37.673 38.000 -0.097 0.000 1.044 348 I HN 0.164 nan 8.210 nan 0.000 0.408 349 V N 0.089 119.863 119.914 -0.234 0.000 2.332 349 V HA -0.343 3.775 4.120 -0.003 0.000 0.248 349 V C 2.264 178.293 176.094 -0.108 0.000 1.055 349 V CA 2.070 64.258 62.300 -0.187 0.000 1.038 349 V CB -0.812 30.895 31.823 -0.193 0.000 0.651 349 V HN 0.408 nan 8.190 nan 0.000 0.450 350 Y N 1.820 121.997 120.300 -0.204 0.000 2.145 350 Y HA -0.303 4.245 4.550 -0.003 0.000 0.286 350 Y C 2.906 178.664 175.900 -0.237 0.000 1.145 350 Y CA 2.325 60.320 58.100 -0.175 0.000 1.148 350 Y CB -0.436 37.941 38.460 -0.140 0.000 0.981 350 Y HN 0.467 nan 8.280 nan 0.000 0.507 351 T N -1.894 112.540 114.554 -0.199 0.000 2.833 351 T HA -0.189 4.159 4.350 -0.003 0.000 0.269 351 T C 1.838 176.330 174.700 -0.347 0.000 1.054 351 T CA 1.550 63.432 62.100 -0.363 0.000 1.135 351 T CB -0.283 68.190 68.868 -0.659 0.000 0.869 351 T HN 0.150 nan 8.240 nan 0.000 0.466 352 R N 1.359 121.692 120.500 -0.280 0.000 2.127 352 R HA 0.180 4.519 4.340 -0.003 0.000 0.217 352 R C 2.864 179.055 176.300 -0.182 0.000 1.074 352 R CA 1.357 57.325 56.100 -0.219 0.000 0.991 352 R CB -0.153 30.048 30.300 -0.164 0.000 0.895 352 R HN 0.691 nan 8.270 nan 0.000 0.450 353 S N -1.400 114.181 115.700 -0.199 0.000 2.564 353 S HA 0.173 4.642 4.470 -0.003 0.000 0.231 353 S C 1.538 175.989 174.600 -0.248 0.000 1.067 353 S CA -0.159 57.928 58.200 -0.187 0.000 0.908 353 S CB 0.296 63.409 63.200 -0.146 0.000 0.809 353 S HN -0.024 nan 8.310 nan 0.000 0.491 354 I N 1.766 122.097 120.570 -0.399 0.000 2.685 354 I HA 0.157 4.325 4.170 -0.003 0.000 0.251 354 I C 2.527 178.428 176.117 -0.360 0.000 1.102 354 I CA 1.098 62.088 61.300 -0.517 0.000 1.442 354 I CB -1.759 35.583 38.000 -1.098 0.000 1.194 354 I HN 0.311 nan 8.210 nan 0.000 0.448 355 H N 2.631 121.426 119.070 -0.457 0.000 2.289 355 H HA -0.148 4.406 4.556 -0.003 0.000 0.294 355 H C -0.725 174.519 175.328 -0.141 0.000 1.095 355 H CA 2.408 58.335 56.048 -0.201 0.000 1.256 355 H CB -1.519 28.167 29.762 -0.126 0.000 1.359 355 H HN 0.103 nan 8.280 nan 0.000 0.487 356 P HA -0.131 nan 4.420 nan 0.000 0.217 356 P C 0.492 177.686 177.300 -0.178 0.000 1.148 356 P CA 1.933 64.910 63.100 -0.204 0.000 0.828 356 P CB 0.046 31.658 31.700 -0.146 0.000 0.783 357 Q N -2.130 117.572 119.800 -0.164 0.000 2.157 357 Q HA 0.365 4.703 4.340 -0.003 0.000 0.229 357 Q C 1.505 177.416 176.000 -0.147 0.000 0.827 357 Q CA -0.204 55.516 55.803 -0.138 0.000 1.055 357 Q CB 0.293 28.959 28.738 -0.120 0.000 1.157 357 Q HN 0.087 nan 8.270 nan 0.000 0.482 358 A N 2.231 124.968 122.820 -0.140 0.000 1.986 358 A HA -0.269 4.049 4.320 -0.003 0.000 0.220 358 A C 1.904 179.423 177.584 -0.108 0.000 1.171 358 A CA 1.986 53.966 52.037 -0.096 0.000 0.640 358 A CB -0.495 18.518 19.000 0.022 0.000 0.811 358 A HN 0.580 nan 8.150 nan 0.000 0.451 359 N N 0.326 118.959 118.700 -0.111 0.000 2.364 359 N HA -0.170 4.568 4.740 -0.003 0.000 0.183 359 N C 1.121 176.459 175.510 -0.286 0.000 1.022 359 N CA 1.655 54.628 53.050 -0.127 0.000 0.883 359 N CB -0.537 37.905 38.487 -0.074 0.000 0.965 359 N HN 0.579 nan 8.380 nan 0.000 0.438 360 K N 0.062 120.290 120.400 -0.287 0.000 2.439 360 K HA 0.142 4.460 4.320 -0.003 0.000 0.197 360 K C 1.483 177.787 176.600 -0.494 0.000 1.041 360 K CA 0.347 56.372 56.287 -0.436 0.000 0.970 360 K CB 0.058 32.488 32.500 -0.117 0.000 0.773 360 K HN 0.253 nan 8.250 nan 0.000 0.479 361 L N 0.394 121.407 121.223 -0.350 0.000 2.558 361 L HA 0.007 4.345 4.340 -0.003 0.000 0.225 361 L C 0.754 177.517 176.870 -0.179 0.000 1.128 361 L CA 0.631 55.289 54.840 -0.303 0.000 0.868 361 L CB 0.129 41.919 42.059 -0.447 0.000 1.006 361 L HN -0.020 nan 8.230 nan 0.000 0.454 362 K N -0.638 119.629 120.400 -0.221 0.000 3.010 362 K HA 0.229 4.547 4.320 -0.003 0.000 0.211 362 K C -0.524 176.047 176.600 -0.049 0.000 1.146 362 K CA -0.349 55.895 56.287 -0.071 0.000 1.070 362 K CB 0.368 32.866 32.500 -0.003 0.000 0.908 362 K HN 0.096 nan 8.250 nan 0.000 0.463 363 H N 0.224 119.331 119.070 0.062 0.000 2.615 363 H HA -0.021 4.533 4.556 -0.003 0.000 0.363 363 H C -0.214 175.183 175.328 0.115 0.000 1.148 363 H CA -0.608 55.492 56.048 0.086 0.000 1.401 363 H CB 0.338 30.144 29.762 0.072 0.000 1.461 363 H HN 0.176 nan 8.280 nan 0.000 0.588 364 Y N 2.635 123.044 120.300 0.181 0.000 2.954 364 Y HA -0.173 4.375 4.550 -0.004 0.000 0.351 364 Y C -0.229 175.744 175.900 0.122 0.000 1.282 364 Y CA 0.398 58.566 58.100 0.113 0.000 1.614 364 Y CB 0.149 38.651 38.460 0.070 0.000 1.183 364 Y HN 0.239 nan 8.280 nan 0.000 0.566 365 K N 7.013 127.096 120.400 -0.529 0.000 2.334 365 K HA 0.407 4.725 4.320 -0.003 0.000 0.265 365 K C 0.581 176.888 176.600 -0.489 0.000 1.039 365 K CA 0.298 56.417 56.287 -0.280 0.000 0.920 365 K CB 1.403 33.859 32.500 -0.073 0.000 1.160 365 K HN 0.806 nan 8.250 nan 0.000 0.451 366 A N 3.436 126.185 122.820 -0.119 0.000 1.930 366 A HA 0.002 4.321 4.320 -0.003 0.000 0.217 366 A C 0.137 177.509 177.584 -0.353 0.000 1.175 366 A CA 1.168 53.150 52.037 -0.091 0.000 0.627 366 A CB -0.145 18.961 19.000 0.177 0.000 0.815 366 A HN 0.515 nan 8.150 nan 0.000 0.443 367 F N -1.283 118.705 119.950 0.063 0.000 2.520 367 F HA 0.351 4.878 4.527 -0.000 0.000 0.322 367 F C 1.520 177.290 175.800 -0.051 0.000 1.103 367 F CA -0.265 57.745 58.000 0.017 0.000 0.926 367 F CB 1.781 40.809 39.000 0.046 0.000 1.154 367 F HN 0.068 nan 8.300 nan 0.000 0.453 368 S N 0.458 116.197 115.700 0.065 0.000 2.440 368 S HA -0.204 4.264 4.470 -0.003 0.000 0.238 368 S C 1.505 176.084 174.600 -0.034 0.000 1.010 368 S CA 1.389 59.591 58.200 0.004 0.000 0.972 368 S CB -0.388 62.800 63.200 -0.020 0.000 0.774 368 S HN 0.680 nan 8.310 nan 0.000 0.501 369 N N 1.401 119.992 118.700 -0.183 0.000 2.205 369 N HA -0.076 4.662 4.740 -0.003 0.000 0.186 369 N C 0.469 175.635 175.510 -0.574 0.000 1.015 369 N CA 1.364 54.103 53.050 -0.517 0.000 0.862 369 N CB -0.514 37.365 38.487 -1.012 0.000 0.986 369 N HN 0.672 nan 8.380 nan 0.000 0.429 370 Y N -0.410 119.945 120.300 0.092 0.000 2.524 370 Y HA 0.317 4.864 4.550 -0.004 0.000 0.266 370 Y C 0.334 176.319 175.900 0.142 0.000 1.180 370 Y CA -0.600 57.563 58.100 0.105 0.000 1.244 370 Y CB -0.068 38.435 38.460 0.071 0.000 1.125 370 Y HN -0.286 nan 8.280 nan 0.000 0.524 371 V N 1.463 121.487 119.914 0.184 0.000 2.521 371 V HA -0.118 4.000 4.120 -0.003 0.000 0.286 371 V C -0.121 176.107 176.094 0.224 0.000 1.034 371 V CA -0.708 61.694 62.300 0.169 0.000 1.045 371 V CB -0.208 31.663 31.823 0.081 0.000 0.974 371 V HN 0.214 nan 8.190 nan 0.000 0.480 372 Y N 4.493 124.867 120.300 0.124 0.000 2.465 372 Y HA 0.528 5.076 4.550 -0.004 0.000 0.331 372 Y C 0.604 176.603 175.900 0.165 0.000 1.102 372 Y CA 0.094 58.281 58.100 0.145 0.000 1.358 372 Y CB 0.777 39.313 38.460 0.127 0.000 1.213 372 Y HN 0.676 nan 8.280 nan 0.000 0.525 373 G N 5.352 113.941 108.800 -0.351 0.000 2.638 373 G HA2 0.480 4.438 3.960 -0.003 0.000 0.302 373 G HA3 0.480 4.438 3.960 -0.003 0.000 0.302 373 G C -1.727 173.027 174.900 -0.244 0.000 1.365 373 G CA -0.895 44.139 45.100 -0.111 0.000 0.987 373 G HN 0.602 nan 8.290 nan 0.000 0.495 374 E N 0.698 120.849 120.200 -0.082 0.000 2.199 374 E HA 0.401 4.749 4.350 -0.003 0.000 0.269 374 E C -0.432 176.118 176.600 -0.082 0.000 0.899 374 E CA -0.611 55.722 56.400 -0.113 0.000 0.772 374 E CB 2.412 32.049 29.700 -0.103 0.000 1.155 374 E HN 0.269 nan 8.360 nan 0.000 0.408 375 L N 3.803 125.016 121.223 -0.016 0.000 2.276 375 L HA 0.288 4.627 4.340 -0.003 0.000 0.286 375 L C -0.465 176.366 176.870 -0.064 0.000 1.061 375 L CA -0.903 53.930 54.840 -0.012 0.000 0.807 375 L CB 0.306 42.455 42.059 0.150 0.000 1.177 375 L HN 0.288 nan 8.230 nan 0.000 0.429 376 L N 5.642 126.792 121.223 -0.121 0.000 2.418 376 L HA 0.274 4.612 4.340 -0.003 0.000 0.265 376 L C -1.209 175.535 176.870 -0.210 0.000 1.143 376 L CA -1.797 52.940 54.840 -0.172 0.000 0.809 376 L CB 0.205 42.139 42.059 -0.208 0.000 1.124 376 L HN 0.272 nan 8.230 nan 0.000 0.456 377 P HA -0.194 nan 4.420 nan 0.000 0.217 377 P C 1.142 178.079 177.300 -0.606 0.000 1.162 377 P CA 1.427 64.191 63.100 -0.560 0.000 0.901 377 P CB 0.241 31.481 31.700 -0.767 0.000 0.793 378 N N -1.892 116.568 118.700 -0.400 0.000 2.188 378 N HA -0.139 4.599 4.740 -0.003 0.000 0.184 378 N C 1.569 177.015 175.510 -0.107 0.000 1.018 378 N CA 0.840 53.813 53.050 -0.128 0.000 0.858 378 N CB -0.716 37.760 38.487 -0.018 0.000 0.989 378 N HN 0.100 nan 8.380 nan 0.000 0.426 379 F N 2.033 121.801 119.950 -0.303 0.000 2.113 379 F HA -0.082 4.443 4.527 -0.003 0.000 0.297 379 F C 1.990 177.540 175.800 -0.417 0.000 1.103 379 F CA 0.765 58.555 58.000 -0.349 0.000 1.248 379 F CB -0.510 38.261 39.000 -0.381 0.000 0.999 379 F HN -0.123 nan 8.300 nan 0.000 0.475 380 L N 0.033 120.876 121.223 -0.632 0.000 2.013 380 L HA -0.228 4.110 4.340 -0.003 0.000 0.212 380 L C 2.626 178.889 176.870 -1.012 0.000 1.073 380 L CA 1.927 56.166 54.840 -1.002 0.000 0.753 380 L CB -1.967 39.592 42.059 -0.835 0.000 0.890 380 L HN 0.174 nan 8.230 nan 0.000 0.432 381 S N -0.392 114.999 115.700 -0.514 0.000 2.370 381 S HA -0.177 4.291 4.470 -0.003 0.000 0.226 381 S C 1.565 176.034 174.600 -0.218 0.000 1.033 381 S CA 1.290 59.348 58.200 -0.237 0.000 1.011 381 S CB -0.168 63.056 63.200 0.039 0.000 0.852 381 S HN 0.465 nan 8.310 nan 0.000 0.457 382 D N 1.035 121.283 120.400 -0.253 0.000 2.084 382 D HA -0.096 4.543 4.640 -0.003 0.000 0.194 382 D C 2.289 178.439 176.300 -0.251 0.000 0.990 382 D CA 1.584 55.467 54.000 -0.196 0.000 0.826 382 D CB -0.799 39.910 40.800 -0.152 0.000 0.971 382 D HN 0.430 nan 8.370 nan 0.000 0.453 383 V N -1.093 118.535 119.914 -0.477 0.000 2.407 383 V HA -0.230 3.889 4.120 -0.003 0.000 0.248 383 V C 2.168 178.218 176.094 -0.074 0.000 1.055 383 V CA 1.283 63.353 62.300 -0.383 0.000 1.049 383 V CB -1.362 30.029 31.823 -0.721 0.000 0.662 383 V HN 0.273 nan 8.190 nan 0.000 0.455 384 Y N 0.554 120.731 120.300 -0.205 0.000 2.224 384 Y HA -0.227 4.321 4.550 -0.003 0.000 0.289 384 Y C 3.003 178.851 175.900 -0.087 0.000 1.146 384 Y CA 1.583 59.607 58.100 -0.127 0.000 1.182 384 Y CB -0.088 38.279 38.460 -0.155 0.000 0.983 384 Y HN 0.345 nan 8.280 nan 0.000 0.524 385 Q N 0.770 120.611 119.800 0.068 0.000 2.079 385 Q HA -0.236 4.102 4.340 -0.003 0.000 0.200 385 Q C 2.010 178.014 176.000 0.007 0.000 0.974 385 Q CA 1.478 57.295 55.803 0.023 0.000 0.840 385 Q CB -0.069 28.665 28.738 -0.006 0.000 0.898 385 Q HN 0.539 nan 8.270 nan 0.000 0.430 386 Q N -0.870 118.918 119.800 -0.020 0.000 2.181 386 Q HA -0.153 4.185 4.340 -0.003 0.000 0.205 386 Q C 1.857 177.866 176.000 0.015 0.000 0.980 386 Q CA 1.302 57.088 55.803 -0.027 0.000 0.862 386 Q CB 0.090 28.773 28.738 -0.091 0.000 0.905 386 Q HN 0.455 nan 8.270 nan 0.000 0.429 387 C N 0.088 119.412 119.300 0.040 0.000 2.697 387 C HA 0.109 4.568 4.460 -0.003 0.000 0.267 387 C C 0.172 175.185 174.990 0.039 0.000 1.278 387 C CA -0.489 58.562 59.018 0.055 0.000 1.708 387 C CB -0.600 27.191 27.740 0.085 0.000 1.860 387 C HN 0.508 nan 8.230 nan 0.000 0.589 388 Q N -0.115 119.703 119.800 0.030 0.000 2.451 388 Q HA -0.190 4.149 4.340 -0.003 0.000 0.305 388 Q C -0.186 175.816 176.000 0.004 0.000 1.345 388 Q CA 0.523 56.336 55.803 0.017 0.000 0.854 388 Q CB -1.570 27.177 28.738 0.014 0.000 1.162 388 Q HN 0.710 nan 8.270 nan 0.000 0.440 389 L N 0.996 122.215 121.223 -0.006 0.000 2.462 389 L HA 0.153 4.491 4.340 -0.003 0.000 0.272 389 L C 0.755 177.591 176.870 -0.058 0.000 1.166 389 L CA 0.825 55.629 54.840 -0.059 0.000 0.880 389 L CB 0.241 42.195 42.059 -0.175 0.000 1.142 389 L HN 0.389 nan 8.230 nan 0.000 0.473 390 K N 4.083 124.449 120.400 -0.057 0.000 2.399 390 K HA 0.410 4.729 4.320 -0.003 0.000 0.260 390 K C -1.024 175.536 176.600 -0.066 0.000 1.049 390 K CA -1.158 55.102 56.287 -0.045 0.000 0.890 390 K CB 1.398 33.886 32.500 -0.020 0.000 1.430 390 K HN 0.246 nan 8.250 nan 0.000 0.459 391 K N -0.201 120.170 120.400 -0.048 0.000 2.524 391 K HA 0.045 4.364 4.320 -0.003 0.000 0.279 391 K C 0.661 177.225 176.600 -0.060 0.000 0.993 391 K CA 1.811 58.057 56.287 -0.067 0.000 1.030 391 K CB -0.214 32.280 32.500 -0.010 0.000 0.891 391 K HN 0.854 nan 8.250 nan 0.000 0.488 392 G N 2.732 111.485 108.800 -0.078 0.000 2.205 392 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.261 392 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.261 392 G C -0.172 174.697 174.900 -0.052 0.000 0.980 392 G CA 0.389 45.455 45.100 -0.056 0.000 0.632 392 G HN 0.719 nan 8.290 nan 0.000 0.533 393 D N 0.440 120.806 120.400 -0.057 0.000 2.377 393 D HA 0.576 5.215 4.640 -0.003 0.000 0.245 393 D C 0.436 176.716 176.300 -0.034 0.000 1.196 393 D CA 0.544 54.519 54.000 -0.041 0.000 0.962 393 D CB 0.810 41.587 40.800 -0.038 0.000 1.127 393 D HN 0.051 nan 8.370 nan 0.000 0.471 394 T N 0.949 115.492 114.554 -0.017 0.000 2.792 394 T HA 0.417 4.765 4.350 -0.003 0.000 0.280 394 T C -0.801 173.922 174.700 0.038 0.000 0.990 394 T CA -0.490 61.606 62.100 -0.006 0.000 0.960 394 T CB 0.372 69.215 68.868 -0.041 0.000 0.939 394 T HN 0.183 nan 8.240 nan 0.000 0.439 395 F N 4.341 124.233 119.950 -0.097 0.000 2.495 395 F HA 0.783 5.309 4.527 -0.002 0.000 0.327 395 F C -0.714 175.072 175.800 -0.022 0.000 1.103 395 F CA -1.191 56.747 58.000 -0.102 0.000 0.949 395 F CB 1.410 40.292 39.000 -0.197 0.000 1.142 395 F HN 0.466 nan 8.300 nan 0.000 0.457 396 M N 5.645 124.719 119.600 -0.876 0.000 2.393 396 M HA 0.346 4.824 4.480 -0.003 0.000 0.299 396 M C -2.284 173.570 176.300 -0.744 0.000 1.103 396 M CA -0.548 54.448 55.300 -0.507 0.000 0.910 396 M CB 1.722 34.225 32.600 -0.161 0.000 1.659 396 M HN 0.700 nan 8.290 nan 0.000 0.445 397 D N 5.074 125.286 120.400 -0.312 0.000 2.471 397 D HA 0.371 5.010 4.640 -0.003 0.000 0.245 397 D C -1.388 174.926 176.300 0.023 0.000 1.116 397 D CA -0.214 53.717 54.000 -0.116 0.000 0.853 397 D CB 1.053 41.940 40.800 0.145 0.000 1.123 397 D HN 0.644 nan 8.370 nan 0.000 0.540 398 L N 3.718 124.928 121.223 -0.021 0.000 2.342 398 L HA 0.485 4.824 4.340 -0.003 0.000 0.285 398 L C 1.187 178.209 176.870 0.254 0.000 1.095 398 L CA -0.261 54.550 54.840 -0.049 0.000 0.843 398 L CB 0.873 42.639 42.059 -0.488 0.000 1.201 398 L HN 0.774 nan 8.230 nan 0.000 0.445 399 G N 1.826 110.927 108.800 0.502 0.000 2.638 399 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.269 399 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.269 399 G C 0.610 175.724 174.900 0.356 0.000 1.141 399 G CA 0.116 45.537 45.100 0.535 0.000 1.081 399 G HN 0.754 nan 8.290 nan 0.000 0.527 400 S N -0.424 115.454 115.700 0.297 0.000 2.603 400 S HA 0.377 4.846 4.470 -0.003 0.000 0.229 400 S C 2.508 177.278 174.600 0.283 0.000 0.972 400 S CA 1.098 59.466 58.200 0.280 0.000 0.935 400 S CB 0.085 63.463 63.200 0.296 0.000 0.769 400 S HN 2.551 nan 8.310 nan 0.000 0.536 401 G N 1.807 110.790 108.800 0.306 0.000 2.634 401 G HA2 -0.404 3.554 3.960 -0.003 0.000 0.318 401 G HA3 -0.404 3.554 3.960 -0.003 0.000 0.318 401 G C 0.753 175.765 174.900 0.187 0.000 1.207 401 G CA 1.597 46.936 45.100 0.399 0.000 0.987 401 G HN 1.468 nan 8.290 nan 0.000 0.547 402 V N -1.437 118.602 119.914 0.209 0.000 3.444 402 V HA 0.633 4.751 4.120 -0.003 0.000 0.308 402 V C 1.810 177.909 176.094 0.008 0.000 1.371 402 V CA 1.183 63.496 62.300 0.022 0.000 1.141 402 V CB -0.269 31.559 31.823 0.009 0.000 1.037 402 V HN 2.869 nan 8.190 nan 0.000 0.433 403 G N 1.376 110.244 108.800 0.114 0.000 2.157 403 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.248 403 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.248 403 G C 0.621 175.703 174.900 0.304 0.000 0.979 403 G CA 0.501 45.754 45.100 0.255 0.000 0.650 403 G HN 0.495 nan 8.290 nan 0.000 0.529 404 N N 0.217 119.074 118.700 0.261 0.000 2.061 404 N HA -0.163 4.575 4.740 -0.003 0.000 0.193 404 N C 2.205 177.828 175.510 0.188 0.000 1.030 404 N CA 1.942 55.124 53.050 0.220 0.000 0.856 404 N CB -0.763 37.840 38.487 0.192 0.000 1.023 404 N HN 0.620 nan 8.380 nan 0.000 0.424 405 C N 0.112 119.547 119.300 0.225 0.000 2.440 405 C HA 0.057 4.516 4.460 -0.003 0.000 0.278 405 C C 2.922 178.043 174.990 0.218 0.000 1.295 405 C CA -0.055 59.112 59.018 0.249 0.000 1.738 405 C CB -0.922 27.033 27.740 0.358 0.000 1.987 405 C HN 0.208 nan 8.230 nan 0.000 0.492 406 V N 1.973 122.061 119.914 0.291 0.000 2.270 406 V HA -0.180 3.938 4.120 -0.003 0.000 0.245 406 V C 2.648 178.774 176.094 0.054 0.000 1.043 406 V CA 2.418 64.840 62.300 0.202 0.000 1.014 406 V CB -0.906 31.024 31.823 0.178 0.000 0.645 406 V HN 0.550 nan 8.190 nan 0.000 0.447 407 V N -1.318 118.689 119.914 0.156 0.000 2.515 407 V HA -0.304 3.815 4.120 -0.003 0.000 0.250 407 V C 2.208 178.352 176.094 0.082 0.000 1.058 407 V CA 2.342 64.725 62.300 0.139 0.000 1.064 407 V CB -0.917 31.043 31.823 0.227 0.000 0.675 407 V HN 0.597 nan 8.190 nan 0.000 0.461 408 Q N 0.561 120.411 119.800 0.083 0.000 2.119 408 Q HA -0.074 4.264 4.340 -0.003 0.000 0.201 408 Q C 2.288 178.314 176.000 0.044 0.000 0.972 408 Q CA 1.749 57.606 55.803 0.090 0.000 0.847 408 Q CB -0.359 28.436 28.738 0.095 0.000 0.903 408 Q HN 0.741 nan 8.270 nan 0.000 0.433 409 A N 0.740 123.476 122.820 -0.139 0.000 1.902 409 A HA -0.144 4.175 4.320 -0.003 0.000 0.217 409 A C 2.248 179.619 177.584 -0.354 0.000 1.181 409 A CA 1.691 53.388 52.037 -0.568 0.000 0.623 409 A CB -0.949 17.180 19.000 -1.451 0.000 0.818 409 A HN 0.542 nan 8.150 nan 0.000 0.443 410 A N -0.384 122.298 122.820 -0.230 0.000 1.858 410 A HA -0.019 4.299 4.320 -0.003 0.000 0.216 410 A C 2.208 179.696 177.584 -0.161 0.000 1.190 410 A CA 1.478 53.403 52.037 -0.187 0.000 0.617 410 A CB -0.618 18.323 19.000 -0.099 0.000 0.827 410 A HN 0.455 nan 8.150 nan 0.000 0.443 411 L N -0.497 120.706 121.223 -0.033 0.000 2.056 411 L HA -0.189 4.149 4.340 -0.003 0.000 0.207 411 L C 2.725 179.667 176.870 0.120 0.000 1.078 411 L CA 1.934 56.810 54.840 0.061 0.000 0.749 411 L CB -0.408 41.700 42.059 0.081 0.000 0.901 411 L HN 0.779 nan 8.230 nan 0.000 0.433 412 E N -1.377 118.863 120.200 0.068 0.000 2.385 412 E HA -0.095 4.254 4.350 -0.003 0.000 0.194 412 E C 1.666 178.320 176.600 0.090 0.000 1.013 412 E CA 0.763 57.222 56.400 0.099 0.000 0.866 412 E CB 0.137 29.894 29.700 0.095 0.000 0.832 412 E HN 0.455 nan 8.360 nan 0.000 0.500 413 C N 0.031 119.309 119.300 -0.038 0.000 3.392 413 C HA 0.494 4.953 4.460 -0.003 0.000 0.301 413 C C 1.336 176.179 174.990 -0.245 0.000 1.354 413 C CA -0.098 58.867 59.018 -0.088 0.000 1.732 413 C CB 0.010 27.652 27.740 -0.163 0.000 2.269 413 C HN 0.627 nan 8.230 nan 0.000 0.673 414 G N 1.436 109.888 108.800 -0.580 0.000 2.295 414 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.287 414 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.287 414 G C 0.030 174.650 174.900 -0.468 0.000 1.055 414 G CA 0.172 44.666 45.100 -1.009 0.000 0.922 414 G HN 0.601 nan 8.290 nan 0.000 0.503 415 C N -0.292 118.814 119.300 -0.323 0.000 2.679 415 C HA 0.469 4.927 4.460 -0.003 0.000 0.417 415 C C 2.421 177.315 174.990 -0.160 0.000 1.302 415 C CA 0.369 59.270 59.018 -0.195 0.000 1.973 415 C CB 0.488 28.138 27.740 -0.150 0.000 2.715 415 C HN 1.079 nan 8.230 nan 0.000 0.628 416 A N 1.771 124.528 122.820 -0.105 0.000 1.972 416 A HA 0.139 4.457 4.320 -0.003 0.000 0.219 416 A C 0.504 178.050 177.584 -0.064 0.000 1.169 416 A CA 1.483 53.473 52.037 -0.080 0.000 0.635 416 A CB -0.153 18.813 19.000 -0.057 0.000 0.810 416 A HN 0.816 nan 8.150 nan 0.000 0.446 417 L N -1.318 119.874 121.223 -0.051 0.000 2.543 417 L HA 0.527 4.865 4.340 -0.003 0.000 0.265 417 L C -1.369 175.510 176.870 0.014 0.000 0.945 417 L CA -0.003 54.822 54.840 -0.026 0.000 0.869 417 L CB 2.124 44.171 42.059 -0.021 0.000 1.294 417 L HN -0.101 nan 8.230 nan 0.000 0.405 418 S N 5.019 120.721 115.700 0.004 0.000 2.530 418 S HA 0.657 5.125 4.470 -0.003 0.000 0.322 418 S C -1.064 173.543 174.600 0.010 0.000 1.085 418 S CA -0.271 57.976 58.200 0.078 0.000 1.096 418 S CB 0.684 63.864 63.200 -0.032 0.000 0.988 418 S HN 0.480 nan 8.310 nan 0.000 0.466 419 F N 2.279 122.179 119.950 -0.084 0.000 2.532 419 F HA 0.807 5.331 4.527 -0.004 0.000 0.321 419 F C 0.160 175.880 175.800 -0.134 0.000 1.089 419 F CA -0.217 57.663 58.000 -0.200 0.000 0.926 419 F CB 1.518 40.434 39.000 -0.140 0.000 1.168 419 F HN 0.605 nan 8.300 nan 0.000 0.459 420 G N 2.767 110.919 108.800 -1.079 0.000 2.682 420 G HA2 0.516 4.474 3.960 -0.003 0.000 0.300 420 G HA3 0.516 4.474 3.960 -0.003 0.000 0.300 420 G C -2.279 172.301 174.900 -0.533 0.000 1.391 420 G CA -0.751 44.076 45.100 -0.454 0.000 0.990 420 G HN 0.913 nan 8.290 nan 0.000 0.501 421 C N 1.649 120.891 119.300 -0.097 0.000 2.396 421 C HA 0.872 5.330 4.460 -0.003 0.000 0.321 421 C C -0.685 174.434 174.990 0.214 0.000 1.233 421 C CA -0.513 58.556 59.018 0.085 0.000 1.440 421 C CB 1.028 28.954 27.740 0.310 0.000 2.110 421 C HN 0.896 nan 8.230 nan 0.000 0.473 422 E N 3.916 124.202 120.200 0.142 0.000 2.292 422 E HA 0.430 4.778 4.350 -0.003 0.000 0.272 422 E C -0.404 176.231 176.600 0.058 0.000 0.881 422 E CA -0.534 55.946 56.400 0.133 0.000 0.754 422 E CB 1.510 31.269 29.700 0.098 0.000 1.201 422 E HN 0.682 nan 8.360 nan 0.000 0.425 423 I N 2.540 123.131 120.570 0.036 0.000 3.081 423 I HA 0.130 4.298 4.170 -0.003 0.000 0.274 423 I C 0.133 176.213 176.117 -0.061 0.000 1.178 423 I CA 0.073 61.349 61.300 -0.040 0.000 1.460 423 I CB 0.278 38.215 38.000 -0.105 0.000 1.137 423 I HN 0.519 nan 8.210 nan 0.000 0.443 424 M N 1.503 121.088 119.600 -0.024 0.000 2.248 424 M HA -0.055 4.424 4.480 -0.003 0.000 0.345 424 M C 0.808 177.083 176.300 -0.041 0.000 1.243 424 M CA 0.612 55.888 55.300 -0.039 0.000 1.090 424 M CB 0.088 32.700 32.600 0.020 0.000 1.683 424 M HN 0.073 nan 8.290 nan 0.000 0.450 425 D N 1.739 122.111 120.400 -0.046 0.000 2.097 425 D HA -0.139 4.499 4.640 -0.003 0.000 0.197 425 D C 1.214 177.491 176.300 -0.038 0.000 0.984 425 D CA 1.473 55.448 54.000 -0.040 0.000 0.826 425 D CB 0.192 40.970 40.800 -0.036 0.000 0.973 425 D HN 0.546 nan 8.370 nan 0.000 0.460 426 D N -0.146 120.241 120.400 -0.022 0.000 2.149 426 D HA -0.024 4.614 4.640 -0.003 0.000 0.201 426 D C 1.938 178.181 176.300 -0.095 0.000 0.972 426 D CA 0.964 54.940 54.000 -0.040 0.000 0.835 426 D CB -0.235 40.568 40.800 0.004 0.000 0.966 426 D HN 0.119 nan 8.370 nan 0.000 0.476 427 A N 0.486 123.242 122.820 -0.106 0.000 1.940 427 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 427 A C 2.425 179.933 177.584 -0.127 0.000 1.176 427 A CA 1.728 53.679 52.037 -0.144 0.000 0.631 427 A CB -0.459 18.486 19.000 -0.092 0.000 0.814 427 A HN 0.143 nan 8.150 nan 0.000 0.446 428 S N -0.092 115.548 115.700 -0.101 0.000 2.383 428 S HA -0.116 4.352 4.470 -0.003 0.000 0.227 428 S C 1.576 176.100 174.600 -0.126 0.000 1.026 428 S CA 1.236 59.364 58.200 -0.120 0.000 0.981 428 S CB -0.334 62.819 63.200 -0.079 0.000 0.818 428 S HN 0.593 nan 8.310 nan 0.000 0.472 429 D N 1.501 121.843 120.400 -0.096 0.000 2.144 429 D HA 0.021 4.659 4.640 -0.003 0.000 0.200 429 D C 1.842 178.081 176.300 -0.103 0.000 0.978 429 D CA 0.670 54.620 54.000 -0.084 0.000 0.833 429 D CB -0.273 40.490 40.800 -0.062 0.000 0.961 429 D HN 0.298 nan 8.370 nan 0.000 0.470 430 L N 0.596 121.744 121.223 -0.126 0.000 2.201 430 L HA -0.122 4.216 4.340 -0.003 0.000 0.212 430 L C 2.374 179.154 176.870 -0.151 0.000 1.105 430 L CA 0.906 55.660 54.840 -0.143 0.000 0.775 430 L CB -0.467 41.487 42.059 -0.175 0.000 0.913 430 L HN 0.017 nan 8.230 nan 0.000 0.440 431 T N 0.173 114.608 114.554 -0.199 0.000 2.746 431 T HA -0.138 4.210 4.350 -0.003 0.000 0.267 431 T C 1.950 176.520 174.700 -0.216 0.000 1.039 431 T CA 1.080 62.994 62.100 -0.311 0.000 1.142 431 T CB -0.018 68.496 68.868 -0.589 0.000 0.866 431 T HN 0.088 nan 8.240 nan 0.000 0.444 432 I N 0.801 121.286 120.570 -0.141 0.000 2.179 432 I HA -0.065 4.103 4.170 -0.003 0.000 0.242 432 I C 2.253 178.389 176.117 0.031 0.000 1.088 432 I CA 1.055 62.352 61.300 -0.005 0.000 1.357 432 I CB -1.307 36.689 38.000 -0.007 0.000 1.051 432 I HN 0.207 nan 8.210 nan 0.000 0.409 433 L N 0.480 121.686 121.223 -0.029 0.000 2.017 433 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 433 L C 2.730 179.584 176.870 -0.028 0.000 1.073 433 L CA 1.772 56.590 54.840 -0.037 0.000 0.745 433 L CB -1.227 40.789 42.059 -0.071 0.000 0.894 433 L HN 0.347 nan 8.230 nan 0.000 0.432 434 Q N -1.507 118.274 119.800 -0.031 0.000 2.050 434 Q HA -0.282 4.056 4.340 -0.003 0.000 0.202 434 Q C 2.407 178.461 176.000 0.090 0.000 0.980 434 Q CA 1.863 57.664 55.803 -0.004 0.000 0.840 434 Q CB -0.493 28.239 28.738 -0.010 0.000 0.898 434 Q HN 0.572 nan 8.270 nan 0.000 0.424 435 Y N 0.532 120.828 120.300 -0.007 0.000 2.128 435 Y HA -0.270 4.278 4.550 -0.002 0.000 0.284 435 Y C 2.127 178.057 175.900 0.050 0.000 1.154 435 Y CA 1.524 59.664 58.100 0.067 0.000 1.149 435 Y CB 0.174 38.702 38.460 0.114 0.000 0.976 435 Y HN 0.198 nan 8.280 nan 0.000 0.505 436 E N 0.506 120.668 120.200 -0.063 0.000 2.051 436 E HA -0.245 4.103 4.350 -0.003 0.000 0.192 436 E C 2.009 178.540 176.600 -0.116 0.000 0.991 436 E CA 1.564 57.872 56.400 -0.152 0.000 0.799 436 E CB -0.346 29.318 29.700 -0.061 0.000 0.748 436 E HN 0.543 nan 8.360 nan 0.000 0.449 437 E N 0.679 120.839 120.200 -0.065 0.000 2.110 437 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 437 E C 2.050 178.617 176.600 -0.055 0.000 0.988 437 E CA 0.590 56.956 56.400 -0.057 0.000 0.804 437 E CB -0.369 29.292 29.700 -0.066 0.000 0.745 437 E HN 0.152 nan 8.360 nan 0.000 0.458 438 L N 0.824 122.022 121.223 -0.042 0.000 2.046 438 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 438 L C 1.905 178.795 176.870 0.034 0.000 1.077 438 L CA 1.973 56.817 54.840 0.007 0.000 0.747 438 L CB -0.387 41.731 42.059 0.098 0.000 0.896 438 L HN 0.002 nan 8.230 nan 0.000 0.432 439 K N -0.503 119.847 120.400 -0.084 0.000 2.097 439 K HA -0.177 4.142 4.320 -0.003 0.000 0.206 439 K C 2.066 178.663 176.600 -0.005 0.000 1.049 439 K CA 1.778 58.011 56.287 -0.090 0.000 0.933 439 K CB -0.109 32.242 32.500 -0.249 0.000 0.717 439 K HN 0.347 nan 8.250 nan 0.000 0.442 440 K N 0.179 120.581 120.400 0.002 0.000 2.025 440 K HA -0.040 4.278 4.320 -0.003 0.000 0.207 440 K C 2.125 178.800 176.600 0.125 0.000 1.049 440 K CA 0.909 57.240 56.287 0.073 0.000 0.933 440 K CB 0.016 32.556 32.500 0.065 0.000 0.714 440 K HN 0.015 nan 8.250 nan 0.000 0.438 441 R N 0.580 121.148 120.500 0.113 0.000 2.096 441 R HA -0.072 4.267 4.340 -0.003 0.000 0.235 441 R C 2.376 178.989 176.300 0.522 0.000 1.127 441 R CA 1.004 57.236 56.100 0.221 0.000 0.968 441 R CB -0.954 29.360 30.300 0.023 0.000 0.861 441 R HN 0.288 nan 8.270 nan 0.000 0.440 442 C N 0.894 120.465 119.300 0.451 0.000 2.429 442 C HA -0.060 4.398 4.460 -0.003 0.000 0.277 442 C C 2.571 177.689 174.990 0.213 0.000 1.262 442 C CA 0.653 59.884 59.018 0.355 0.000 1.733 442 C CB -0.531 27.326 27.740 0.194 0.000 2.010 442 C HN 0.464 nan 8.230 nan 0.000 0.483 443 K N 0.148 120.624 120.400 0.126 0.000 2.148 443 K HA -0.125 4.194 4.320 -0.003 0.000 0.204 443 K C 1.764 178.431 176.600 0.112 0.000 1.050 443 K CA 0.913 57.246 56.287 0.078 0.000 0.942 443 K CB -0.345 32.216 32.500 0.103 0.000 0.724 443 K HN 0.323 nan 8.250 nan 0.000 0.446 444 L N -0.022 121.143 121.223 -0.097 0.000 2.275 444 L HA -0.139 4.199 4.340 -0.003 0.000 0.215 444 L C 0.826 177.504 176.870 -0.319 0.000 1.119 444 L CA 1.683 56.145 54.840 -0.630 0.000 0.790 444 L CB -0.029 41.440 42.059 -0.983 0.000 0.919 444 L HN 0.141 nan 8.230 nan 0.000 0.443 445 Y N -1.076 119.354 120.300 0.217 0.000 2.660 445 Y HA 0.445 4.993 4.550 -0.003 0.000 0.254 445 Y C 1.609 177.758 175.900 0.414 0.000 1.176 445 Y CA -0.147 58.156 58.100 0.338 0.000 1.195 445 Y CB 0.135 38.802 38.460 0.346 0.000 1.190 445 Y HN 0.077 nan 8.280 nan 0.000 0.535 446 G N 1.186 110.258 108.800 0.453 0.000 2.258 446 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.274 446 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.274 446 G C 0.077 175.132 174.900 0.258 0.000 1.021 446 G CA 0.229 45.561 45.100 0.388 0.000 0.798 446 G HN 0.312 nan 8.290 nan 0.000 0.507 447 M N -0.473 119.208 119.600 0.135 0.000 2.264 447 M HA 0.342 4.820 4.480 -0.003 0.000 0.352 447 M C 0.825 177.091 176.300 -0.056 0.000 1.173 447 M CA -0.658 54.604 55.300 -0.063 0.000 1.075 447 M CB 1.393 33.890 32.600 -0.172 0.000 1.621 447 M HN 0.245 nan 8.290 nan 0.000 0.457 448 R N 2.636 123.106 120.500 -0.051 0.000 2.340 448 R HA 0.419 4.757 4.340 -0.003 0.000 0.300 448 R C -1.625 174.715 176.300 0.067 0.000 1.069 448 R CA -0.513 55.597 56.100 0.017 0.000 0.984 448 R CB 0.638 30.986 30.300 0.080 0.000 1.003 448 R HN 0.603 nan 8.270 nan 0.000 0.459 449 L N 5.635 126.880 121.223 0.037 0.000 2.295 449 L HA 0.348 4.687 4.340 -0.003 0.000 0.281 449 L C -0.676 176.209 176.870 0.024 0.000 1.018 449 L CA -0.442 54.428 54.840 0.050 0.000 0.841 449 L CB 1.131 43.239 42.059 0.081 0.000 1.218 449 L HN 0.682 nan 8.230 nan 0.000 0.424 450 N N 2.892 121.569 118.700 -0.038 0.000 2.297 450 N HA 0.016 4.755 4.740 -0.003 0.000 0.232 450 N C -0.330 175.167 175.510 -0.021 0.000 1.311 450 N CA 0.015 53.024 53.050 -0.068 0.000 0.897 450 N CB 0.282 38.657 38.487 -0.187 0.000 1.137 450 N HN 0.619 nan 8.380 nan 0.000 0.449 451 N N -0.512 118.174 118.700 -0.023 0.000 2.301 451 N HA -0.001 4.737 4.740 -0.003 0.000 0.267 451 N C -0.863 174.624 175.510 -0.038 0.000 1.304 451 N CA 0.067 53.115 53.050 -0.004 0.000 0.851 451 N CB 0.407 38.887 38.487 -0.011 0.000 1.070 451 N HN 0.146 nan 8.380 nan 0.000 0.483 452 V N 2.040 121.928 119.914 -0.044 0.000 2.540 452 V HA 0.361 4.479 4.120 -0.003 0.000 0.302 452 V C -0.058 175.825 176.094 -0.350 0.000 1.035 452 V CA -0.569 61.595 62.300 -0.225 0.000 0.873 452 V CB 1.645 33.350 31.823 -0.197 0.000 0.992 452 V HN 0.678 nan 8.190 nan 0.000 0.428 453 E N 3.614 123.527 120.200 -0.479 0.000 2.314 453 E HA 0.678 5.026 4.350 -0.003 0.000 0.272 453 E C -2.057 174.101 176.600 -0.738 0.000 0.884 453 E CA -0.514 55.677 56.400 -0.349 0.000 0.753 453 E CB 2.201 31.933 29.700 0.054 0.000 1.213 453 E HN 0.471 nan 8.360 nan 0.000 0.432 454 F N 0.985 120.794 119.950 -0.235 0.000 2.576 454 F HA 0.371 4.895 4.527 -0.004 0.000 0.313 454 F C 0.060 175.735 175.800 -0.208 0.000 1.078 454 F CA -0.895 56.873 58.000 -0.387 0.000 0.921 454 F CB 2.467 41.304 39.000 -0.272 0.000 1.232 454 F HN 0.267 nan 8.300 nan 0.000 0.459 455 S N 3.845 119.514 115.700 -0.051 0.000 2.577 455 S HA 0.667 5.135 4.470 -0.003 0.000 0.294 455 S C -0.970 173.678 174.600 0.079 0.000 1.161 455 S CA -0.476 57.797 58.200 0.121 0.000 1.143 455 S CB -0.213 63.164 63.200 0.296 0.000 0.991 455 S HN 0.531 nan 8.310 nan 0.000 0.475 456 L N 4.027 125.288 121.223 0.063 0.000 2.352 456 L HA 0.570 4.908 4.340 -0.003 0.000 0.269 456 L C 0.703 177.579 176.870 0.010 0.000 1.034 456 L CA -1.074 53.777 54.840 0.018 0.000 0.806 456 L CB 0.840 42.884 42.059 -0.024 0.000 1.244 456 L HN 0.680 nan 8.230 nan 0.000 0.447 457 K N 0.114 120.506 120.400 -0.012 0.000 3.016 457 K HA -0.213 4.105 4.320 -0.003 0.000 0.262 457 K C -0.905 175.679 176.600 -0.025 0.000 1.043 457 K CA 0.898 57.169 56.287 -0.027 0.000 0.761 457 K CB -1.384 31.100 32.500 -0.027 0.000 1.230 457 K HN 0.690 nan 8.250 nan 0.000 0.485 458 K N -1.724 118.668 120.400 -0.013 0.000 2.551 458 K HA 0.408 4.726 4.320 -0.003 0.000 0.269 458 K C -0.646 175.937 176.600 -0.029 0.000 0.949 458 K CA -0.962 55.316 56.287 -0.016 0.000 0.849 458 K CB 1.959 34.471 32.500 0.020 0.000 1.411 458 K HN -0.065 nan 8.250 nan 0.000 0.432 459 S N 0.734 116.391 115.700 -0.073 0.000 2.576 459 S HA 0.156 4.624 4.470 -0.003 0.000 0.276 459 S C 0.637 175.207 174.600 -0.050 0.000 1.339 459 S CA -0.710 57.389 58.200 -0.168 0.000 1.039 459 S CB -0.057 63.036 63.200 -0.179 0.000 0.902 459 S HN 0.560 nan 8.310 nan 0.000 0.516 460 F N 2.766 122.760 119.950 0.073 0.000 2.811 460 F HA 0.395 4.920 4.527 -0.004 0.000 0.301 460 F C 0.263 176.097 175.800 0.057 0.000 1.151 460 F CA -0.854 57.201 58.000 0.092 0.000 1.412 460 F CB -1.124 37.950 39.000 0.123 0.000 1.113 460 F HN 0.133 nan 8.300 nan 0.000 0.579 461 V N 2.915 122.951 119.914 0.203 0.000 2.461 461 V HA 0.151 4.269 4.120 -0.003 0.000 0.275 461 V C 0.057 176.198 176.094 0.079 0.000 1.047 461 V CA -0.592 61.806 62.300 0.162 0.000 0.955 461 V CB 0.511 32.358 31.823 0.041 0.000 0.988 461 V HN 0.306 nan 8.190 nan 0.000 0.471 462 D N 2.565 123.011 120.400 0.076 0.000 2.800 462 D HA -0.165 4.473 4.640 -0.003 0.000 0.232 462 D C 0.168 176.498 176.300 0.050 0.000 1.137 462 D CA 0.749 54.774 54.000 0.043 0.000 0.718 462 D CB -0.739 40.072 40.800 0.019 0.000 1.084 462 D HN 0.693 nan 8.370 nan 0.000 0.432 463 N N 0.987 119.735 118.700 0.081 0.000 2.457 463 N HA 0.115 4.853 4.740 -0.003 0.000 0.250 463 N C 0.947 176.493 175.510 0.059 0.000 0.982 463 N CA -0.349 52.755 53.050 0.090 0.000 0.941 463 N CB 0.685 39.268 38.487 0.160 0.000 1.120 463 N HN -0.094 nan 8.380 nan 0.000 0.505 464 N N 2.633 121.355 118.700 0.037 0.000 2.223 464 N HA -0.148 4.591 4.740 -0.003 0.000 0.185 464 N C 1.460 176.959 175.510 -0.017 0.000 1.016 464 N CA 0.857 53.912 53.050 0.009 0.000 0.863 464 N CB 0.052 38.542 38.487 0.005 0.000 0.983 464 N HN 0.563 nan 8.380 nan 0.000 0.429 465 R N 1.053 121.549 120.500 -0.006 0.000 2.073 465 R HA 0.058 4.396 4.340 -0.003 0.000 0.229 465 R C 1.965 178.152 176.300 -0.189 0.000 1.120 465 R CA 0.783 56.831 56.100 -0.087 0.000 0.967 465 R CB -0.734 29.546 30.300 -0.033 0.000 0.862 465 R HN -0.062 nan 8.270 nan 0.000 0.436 466 V N 1.025 120.897 119.914 -0.069 0.000 2.287 466 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 466 V C 2.352 178.385 176.094 -0.101 0.000 1.053 466 V CA 2.111 64.364 62.300 -0.079 0.000 1.027 466 V CB -1.025 30.872 31.823 0.123 0.000 0.646 466 V HN 0.557 nan 8.190 nan 0.000 0.447 467 A N 0.612 123.403 122.820 -0.048 0.000 1.940 467 A HA -0.271 4.047 4.320 -0.003 0.000 0.219 467 A C 2.222 179.760 177.584 -0.077 0.000 1.176 467 A CA 1.988 53.996 52.037 -0.048 0.000 0.631 467 A CB -0.508 18.479 19.000 -0.022 0.000 0.814 467 A HN 0.822 nan 8.150 nan 0.000 0.446 468 E N -0.316 119.825 120.200 -0.098 0.000 2.285 468 E HA -0.027 4.321 4.350 -0.003 0.000 0.194 468 E C 1.712 178.229 176.600 -0.137 0.000 0.997 468 E CA 0.812 57.150 56.400 -0.103 0.000 0.845 468 E CB -0.303 29.340 29.700 -0.094 0.000 0.782 468 E HN 0.580 nan 8.360 nan 0.000 0.491 469 L N 0.441 121.542 121.223 -0.203 0.000 2.249 469 L HA -0.029 4.309 4.340 -0.003 0.000 0.207 469 L C 2.369 179.139 176.870 -0.168 0.000 1.090 469 L CA -0.042 54.658 54.840 -0.233 0.000 0.802 469 L CB -0.233 41.574 42.059 -0.421 0.000 0.947 469 L HN 0.170 nan 8.230 nan 0.000 0.453 470 I N 0.930 121.415 120.570 -0.142 0.000 2.113 470 I HA -0.257 3.912 4.170 -0.003 0.000 0.242 470 I C -0.087 175.980 176.117 -0.082 0.000 1.057 470 I CA 2.206 63.445 61.300 -0.103 0.000 1.314 470 I CB -2.439 35.514 38.000 -0.078 0.000 1.022 470 I HN 0.173 nan 8.210 nan 0.000 0.408 471 P HA -0.181 nan 4.420 nan 0.000 0.220 471 P C 1.297 178.563 177.300 -0.056 0.000 1.144 471 P CA 1.444 64.510 63.100 -0.057 0.000 0.800 471 P CB -0.133 31.535 31.700 -0.053 0.000 0.772 472 Q N -2.939 116.819 119.800 -0.070 0.000 2.281 472 Q HA 0.136 4.474 4.340 -0.003 0.000 0.215 472 Q C 0.145 176.108 176.000 -0.062 0.000 0.867 472 Q CA -0.058 55.708 55.803 -0.062 0.000 0.940 472 Q CB -0.516 28.182 28.738 -0.067 0.000 1.111 472 Q HN 0.008 nan 8.270 nan 0.000 0.513 473 C N 2.518 121.773 119.300 -0.075 0.000 2.657 473 C HA 0.050 4.509 4.460 -0.003 0.000 0.420 473 C C 1.099 176.058 174.990 -0.051 0.000 1.323 473 C CA -0.126 58.847 59.018 -0.075 0.000 1.894 473 C CB 0.249 27.927 27.740 -0.103 0.000 2.681 473 C HN 0.548 nan 8.230 nan 0.000 0.613 474 D N 0.424 120.802 120.400 -0.037 0.000 2.379 474 D HA 0.112 4.750 4.640 -0.003 0.000 0.218 474 D C -0.166 176.131 176.300 -0.006 0.000 1.006 474 D CA 0.957 54.948 54.000 -0.016 0.000 0.893 474 D CB 0.589 41.383 40.800 -0.009 0.000 1.019 474 D HN 0.343 nan 8.370 nan 0.000 0.503 475 V N 1.956 121.862 119.914 -0.013 0.000 2.686 475 V HA 0.390 4.508 4.120 -0.003 0.000 0.306 475 V C -0.598 175.400 176.094 -0.160 0.000 1.065 475 V CA -0.648 61.651 62.300 -0.002 0.000 0.894 475 V CB 2.796 34.699 31.823 0.133 0.000 1.004 475 V HN -0.064 nan 8.190 nan 0.000 0.424 476 I N 5.388 125.873 120.570 -0.141 0.000 2.466 476 I HA 0.504 4.672 4.170 -0.003 0.000 0.289 476 I C -1.084 174.943 176.117 -0.150 0.000 1.026 476 I CA -0.742 60.420 61.300 -0.230 0.000 1.078 476 I CB 2.013 39.929 38.000 -0.139 0.000 1.249 476 I HN 0.409 nan 8.210 nan 0.000 0.429 477 L N 8.137 129.226 121.223 -0.223 0.000 2.329 477 L HA 0.775 5.113 4.340 -0.003 0.000 0.279 477 L C -1.176 175.682 176.870 -0.020 0.000 1.014 477 L CA -0.517 54.308 54.840 -0.025 0.000 0.814 477 L CB 1.821 43.959 42.059 0.131 0.000 1.257 477 L HN 0.415 nan 8.230 nan 0.000 0.424 478 V N 5.266 125.192 119.914 0.021 0.000 2.624 478 V HA 0.407 4.525 4.120 -0.003 0.000 0.294 478 V C -1.128 174.936 176.094 -0.050 0.000 1.077 478 V CA -0.619 61.672 62.300 -0.015 0.000 0.905 478 V CB 1.667 33.459 31.823 -0.052 0.000 1.025 478 V HN 0.922 nan 8.190 nan 0.000 0.440 479 N N 5.138 123.803 118.700 -0.058 0.000 2.739 479 N HA 0.172 4.910 4.740 -0.003 0.000 0.266 479 N C 0.624 175.802 175.510 -0.553 0.000 1.168 479 N CA -0.020 52.975 53.050 -0.091 0.000 1.055 479 N CB 0.357 38.881 38.487 0.062 0.000 1.393 479 N HN 0.794 nan 8.380 nan 0.000 0.514 480 N N 2.476 120.789 118.700 -0.644 0.000 2.322 480 N HA -0.049 4.689 4.740 -0.003 0.000 0.216 480 N C 0.886 176.116 175.510 -0.468 0.000 1.144 480 N CA -0.378 51.975 53.050 -1.162 0.000 0.830 480 N CB -0.627 37.527 38.487 -0.555 0.000 1.034 480 N HN 0.385 nan 8.380 nan 0.000 0.484 481 F N 1.187 120.886 119.950 -0.418 0.000 2.120 481 F HA 0.001 4.526 4.527 -0.003 0.000 0.300 481 F C 1.328 176.974 175.800 -0.257 0.000 1.095 481 F CA 1.481 59.298 58.000 -0.304 0.000 1.249 481 F CB 0.206 38.893 39.000 -0.521 0.000 0.995 481 F HN 0.109 nan 8.300 nan 0.000 0.480 482 L N -0.605 120.496 121.223 -0.202 0.000 2.728 482 L HA 0.120 4.458 4.340 -0.003 0.000 0.238 482 L C -0.314 176.625 176.870 0.115 0.000 1.143 482 L CA -0.537 54.227 54.840 -0.127 0.000 0.937 482 L CB -0.395 41.630 42.059 -0.057 0.000 1.225 482 L HN -0.159 nan 8.230 nan 0.000 0.507 483 F N 2.002 121.882 119.950 -0.118 0.000 2.529 483 F HA 0.082 4.609 4.527 -0.001 0.000 0.365 483 F C 1.014 176.764 175.800 -0.083 0.000 1.102 483 F CA -1.523 56.428 58.000 -0.080 0.000 1.271 483 F CB 0.144 39.134 39.000 -0.016 0.000 1.120 483 F HN 0.137 nan 8.300 nan 0.000 0.579 484 D N 0.559 121.000 120.400 0.068 0.000 2.423 484 D HA 0.098 4.737 4.640 -0.003 0.000 0.255 484 D C 0.941 177.265 176.300 0.041 0.000 1.174 484 D CA -0.501 53.516 54.000 0.028 0.000 1.008 484 D CB 0.326 41.131 40.800 0.009 0.000 1.101 484 D HN 0.626 nan 8.370 nan 0.000 0.516 485 E N -0.653 119.564 120.200 0.029 0.000 2.070 485 E HA -0.311 4.038 4.350 -0.003 0.000 0.197 485 E C 1.134 177.755 176.600 0.034 0.000 1.004 485 E CA 1.680 58.101 56.400 0.036 0.000 0.805 485 E CB 0.007 29.722 29.700 0.025 0.000 0.744 485 E HN 0.595 nan 8.360 nan 0.000 0.451 486 D N -0.002 120.406 120.400 0.012 0.000 2.092 486 D HA -0.192 4.446 4.640 -0.003 0.000 0.193 486 D C 2.006 178.302 176.300 -0.006 0.000 0.994 486 D CA 0.914 54.913 54.000 -0.002 0.000 0.828 486 D CB -0.273 40.514 40.800 -0.021 0.000 0.963 486 D HN 0.183 nan 8.370 nan 0.000 0.450 487 L N 0.974 122.173 121.223 -0.039 0.000 2.042 487 L HA -0.128 4.210 4.340 -0.003 0.000 0.210 487 L C 1.742 178.654 176.870 0.071 0.000 1.076 487 L CA 1.733 56.534 54.840 -0.064 0.000 0.749 487 L CB -1.096 40.796 42.059 -0.279 0.000 0.893 487 L HN 0.036 nan 8.230 nan 0.000 0.432 488 N N -0.038 118.739 118.700 0.129 0.000 2.205 488 N HA -0.233 4.505 4.740 -0.003 0.000 0.186 488 N C 1.864 177.460 175.510 0.143 0.000 1.015 488 N CA 1.321 54.484 53.050 0.189 0.000 0.862 488 N CB -0.180 38.406 38.487 0.164 0.000 0.986 488 N HN 0.379 nan 8.380 nan 0.000 0.429 489 K N 1.403 121.857 120.400 0.090 0.000 2.057 489 K HA -0.014 4.304 4.320 -0.003 0.000 0.206 489 K C 1.793 178.417 176.600 0.040 0.000 1.050 489 K CA 1.142 57.462 56.287 0.056 0.000 0.935 489 K CB 0.133 32.652 32.500 0.031 0.000 0.715 489 K HN 0.046 nan 8.250 nan 0.000 0.439 490 K N -0.346 120.089 120.400 0.057 0.000 2.097 490 K HA -0.083 4.236 4.320 -0.003 0.000 0.205 490 K C 1.890 178.549 176.600 0.098 0.000 1.050 490 K CA 1.311 57.640 56.287 0.071 0.000 0.938 490 K CB -0.033 32.518 32.500 0.085 0.000 0.718 490 K HN -0.053 nan 8.250 nan 0.000 0.442 491 V N 1.662 121.657 119.914 0.135 0.000 2.343 491 V HA -0.269 3.849 4.120 -0.003 0.000 0.247 491 V C 2.321 178.452 176.094 0.060 0.000 1.051 491 V CA 1.912 64.274 62.300 0.103 0.000 1.036 491 V CB -0.415 31.508 31.823 0.167 0.000 0.654 491 V HN 0.411 nan 8.190 nan 0.000 0.451 492 E N 0.483 120.722 120.200 0.065 0.000 2.070 492 E HA -0.334 4.014 4.350 -0.003 0.000 0.197 492 E C 2.329 178.828 176.600 -0.169 0.000 1.004 492 E CA 2.051 58.404 56.400 -0.079 0.000 0.805 492 E CB -0.161 29.422 29.700 -0.195 0.000 0.744 492 E HN 0.587 nan 8.360 nan 0.000 0.451 493 K N 0.408 120.750 120.400 -0.097 0.000 2.026 493 K HA -0.157 4.161 4.320 -0.003 0.000 0.208 493 K C 2.228 178.794 176.600 -0.056 0.000 1.048 493 K CA 1.597 57.834 56.287 -0.084 0.000 0.929 493 K CB -0.190 32.286 32.500 -0.040 0.000 0.713 493 K HN 0.198 nan 8.250 nan 0.000 0.439 494 I N 1.278 121.835 120.570 -0.022 0.000 2.264 494 I HA -0.284 3.884 4.170 -0.003 0.000 0.248 494 I C 1.920 178.015 176.117 -0.037 0.000 1.111 494 I CA 1.111 62.400 61.300 -0.018 0.000 1.382 494 I CB -0.128 37.865 38.000 -0.013 0.000 1.060 494 I HN 0.207 nan 8.210 nan 0.000 0.418 495 L N 0.086 121.289 121.223 -0.034 0.000 2.552 495 L HA -0.108 4.230 4.340 -0.003 0.000 0.227 495 L C 2.368 179.219 176.870 -0.031 0.000 1.146 495 L CA 0.184 55.013 54.840 -0.017 0.000 0.858 495 L CB -0.511 41.579 42.059 0.052 0.000 0.969 495 L HN 0.280 nan 8.230 nan 0.000 0.451 496 Q N 0.072 119.831 119.800 -0.068 0.000 2.248 496 Q HA -0.187 4.151 4.340 -0.003 0.000 0.208 496 Q C 2.097 178.070 176.000 -0.045 0.000 0.984 496 Q CA 2.039 57.798 55.803 -0.074 0.000 0.875 496 Q CB -0.616 28.067 28.738 -0.091 0.000 0.910 496 Q HN 0.610 nan 8.270 nan 0.000 0.433 497 T N -2.745 111.785 114.554 -0.040 0.000 3.122 497 T HA 0.520 4.868 4.350 -0.003 0.000 0.250 497 T C 0.687 175.368 174.700 -0.032 0.000 1.067 497 T CA 0.187 62.266 62.100 -0.035 0.000 0.966 497 T CB 0.090 68.935 68.868 -0.038 0.000 1.002 497 T HN 0.209 nan 8.240 nan 0.000 0.542 498 A N 2.466 125.271 122.820 -0.026 0.000 2.520 498 A HA 0.410 4.728 4.320 -0.003 0.000 0.235 498 A C 0.654 178.227 177.584 -0.018 0.000 1.065 498 A CA -0.533 51.490 52.037 -0.024 0.000 0.764 498 A CB 0.119 19.111 19.000 -0.012 0.000 1.002 498 A HN 0.761 nan 8.150 nan 0.000 0.502 499 K N 1.221 121.609 120.400 -0.020 0.000 2.090 499 K HA 0.548 4.866 4.320 -0.003 0.000 0.250 499 K C -0.655 175.941 176.600 -0.007 0.000 1.004 499 K CA -0.837 55.441 56.287 -0.015 0.000 0.919 499 K CB 0.735 33.223 32.500 -0.019 0.000 1.045 499 K HN 0.239 nan 8.250 nan 0.000 0.471 500 V N 1.740 121.652 119.914 -0.004 0.000 2.599 500 V HA 0.145 4.263 4.120 -0.003 0.000 0.300 500 V C 1.442 177.538 176.094 0.002 0.000 1.034 500 V CA 1.660 63.961 62.300 0.002 0.000 1.115 500 V CB -0.014 31.811 31.823 0.003 0.000 0.934 500 V HN 1.156 nan 8.190 nan 0.000 0.485 501 G N 2.885 111.689 108.800 0.007 0.000 2.258 501 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.233 501 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.233 501 G C 0.610 175.516 174.900 0.010 0.000 1.006 501 G CA -0.023 45.082 45.100 0.009 0.000 0.620 501 G HN 1.034 nan 8.290 nan 0.000 0.511 502 C N 3.008 122.310 119.300 0.004 0.000 2.642 502 C HA 0.541 4.999 4.460 -0.003 0.000 0.420 502 C C 0.790 175.788 174.990 0.014 0.000 1.349 502 C CA 0.039 59.058 59.018 0.002 0.000 1.821 502 C CB -0.382 27.352 27.740 -0.010 0.000 2.637 502 C HN 0.413 nan 8.230 nan 0.000 0.605 503 K N 6.117 126.530 120.400 0.021 0.000 2.244 503 K HA 0.605 4.923 4.320 -0.003 0.000 0.260 503 K C -0.985 175.640 176.600 0.041 0.000 0.951 503 K CA -0.255 56.058 56.287 0.043 0.000 0.826 503 K CB 1.612 34.149 32.500 0.062 0.000 1.108 503 K HN 0.633 nan 8.250 nan 0.000 0.433 504 I N 4.264 124.864 120.570 0.051 0.000 2.362 504 I HA 0.347 4.515 4.170 -0.003 0.000 0.289 504 I C -0.299 175.878 176.117 0.100 0.000 0.994 504 I CA -0.787 60.541 61.300 0.046 0.000 1.158 504 I CB 1.248 39.262 38.000 0.025 0.000 1.315 504 I HN 0.372 nan 8.210 nan 0.000 0.451 505 I N 6.012 126.651 120.570 0.115 0.000 2.336 505 I HA 0.439 4.607 4.170 -0.003 0.000 0.292 505 I C 0.140 176.365 176.117 0.181 0.000 0.991 505 I CA 0.084 61.496 61.300 0.186 0.000 1.227 505 I CB 1.452 39.554 38.000 0.171 0.000 1.366 505 I HN 0.669 nan 8.210 nan 0.000 0.466 506 S N 5.806 121.663 115.700 0.262 0.000 2.638 506 S HA 0.528 4.997 4.470 -0.003 0.000 0.274 506 S C 0.039 174.861 174.600 0.370 0.000 1.157 506 S CA -0.889 57.443 58.200 0.220 0.000 0.826 506 S CB 1.828 65.090 63.200 0.102 0.000 1.139 506 S HN 0.426 nan 8.310 nan 0.000 0.474 507 L N -0.196 121.217 121.223 0.317 0.000 2.513 507 L HA 0.380 4.718 4.340 -0.003 0.000 0.222 507 L C 0.079 177.224 176.870 0.458 0.000 1.096 507 L CA 0.847 55.953 54.840 0.442 0.000 0.857 507 L CB -0.599 41.740 42.059 0.466 0.000 1.026 507 L HN 0.614 nan 8.230 nan 0.000 0.469 508 K N 0.198 120.743 120.400 0.242 0.000 2.371 508 K HA 0.256 4.574 4.320 -0.003 0.000 0.251 508 K C -0.365 176.075 176.600 -0.266 0.000 0.934 508 K CA -0.335 55.988 56.287 0.060 0.000 0.798 508 K CB 2.701 35.187 32.500 -0.023 0.000 1.204 508 K HN -0.236 nan 8.250 nan 0.000 0.427 509 S N 1.630 116.856 115.700 -0.790 0.000 2.563 509 S HA 0.053 4.521 4.470 -0.003 0.000 0.284 509 S C 1.529 175.851 174.600 -0.463 0.000 1.331 509 S CA -0.212 57.400 58.200 -0.980 0.000 1.047 509 S CB 0.211 62.801 63.200 -1.015 0.000 0.859 509 S HN 0.514 nan 8.310 nan 0.000 0.514 510 L N 3.343 124.299 121.223 -0.446 0.000 2.095 510 L HA 0.143 4.481 4.340 -0.003 0.000 0.204 510 L C 1.637 178.178 176.870 -0.548 0.000 1.080 510 L CA 0.850 55.458 54.840 -0.388 0.000 0.759 510 L CB -0.212 41.567 42.059 -0.466 0.000 0.914 510 L HN 0.516 nan 8.230 nan 0.000 0.439 511 R N 0.794 120.842 120.500 -0.753 0.000 2.297 511 R HA 0.188 4.526 4.340 -0.003 0.000 0.308 511 R C 0.135 176.294 176.300 -0.234 0.000 1.029 511 R CA -0.150 55.569 56.100 -0.635 0.000 0.929 511 R CB 1.489 31.326 30.300 -0.771 0.000 1.046 511 R HN 0.019 nan 8.270 nan 0.000 0.461 512 S N 2.701 118.400 115.700 -0.001 0.000 2.561 512 S HA -0.075 4.393 4.470 -0.003 0.000 0.294 512 S C 1.595 176.209 174.600 0.024 0.000 1.294 512 S CA -0.479 57.747 58.200 0.044 0.000 1.055 512 S CB 0.412 63.692 63.200 0.133 0.000 0.819 512 S HN 0.548 nan 8.310 nan 0.000 0.503 513 L N 4.629 125.850 121.223 -0.003 0.000 2.265 513 L HA -0.030 4.308 4.340 -0.003 0.000 0.215 513 L C 1.760 178.654 176.870 0.039 0.000 1.117 513 L CA 2.373 57.215 54.840 0.003 0.000 0.782 513 L CB -1.592 40.471 42.059 0.006 0.000 0.914 513 L HN 0.977 nan 8.230 nan 0.000 0.441 514 T N -4.273 110.317 114.554 0.059 0.000 3.248 514 T HA 0.032 4.380 4.350 -0.003 0.000 0.271 514 T C 0.151 174.905 174.700 0.089 0.000 1.005 514 T CA -0.545 61.591 62.100 0.060 0.000 0.902 514 T CB -0.805 68.085 68.868 0.036 0.000 1.102 514 T HN 0.171 nan 8.240 nan 0.000 0.548 515 Y N 2.966 123.262 120.300 -0.006 0.000 2.650 515 Y HA 0.307 4.854 4.550 -0.004 0.000 0.342 515 Y C 0.364 176.266 175.900 0.003 0.000 1.110 515 Y CA -0.436 57.670 58.100 0.009 0.000 1.438 515 Y CB 0.247 38.710 38.460 0.006 0.000 1.181 515 Y HN 0.347 nan 8.280 nan 0.000 0.526 516 Q N 7.112 126.776 119.800 -0.226 0.000 2.333 516 Q HA 0.405 4.743 4.340 -0.003 0.000 0.267 516 Q C -0.787 175.038 176.000 -0.293 0.000 1.012 516 Q CA -0.921 54.796 55.803 -0.143 0.000 0.824 516 Q CB 1.168 29.873 28.738 -0.054 0.000 1.290 516 Q HN 0.815 nan 8.270 nan 0.000 0.449 517 I N 4.102 124.559 120.570 -0.189 0.000 2.752 517 I HA -0.105 4.063 4.170 -0.003 0.000 0.289 517 I C 0.420 176.498 176.117 -0.065 0.000 1.197 517 I CA 0.461 61.652 61.300 -0.183 0.000 1.432 517 I CB 0.027 37.853 38.000 -0.291 0.000 1.359 517 I HN 0.755 nan 8.210 nan 0.000 0.571 518 N N 4.652 123.332 118.700 -0.034 0.000 3.383 518 N HA 0.267 5.005 4.740 -0.003 0.000 0.296 518 N C 0.031 175.616 175.510 0.125 0.000 1.501 518 N CA -0.464 52.630 53.050 0.074 0.000 0.768 518 N CB 0.169 38.710 38.487 0.091 0.000 2.751 518 N HN 0.380 nan 8.380 nan 0.000 0.490 519 F N -1.741 118.142 119.950 -0.111 0.000 2.724 519 F HA 0.436 4.962 4.527 -0.003 0.000 0.306 519 F C 0.355 175.940 175.800 -0.359 0.000 1.100 519 F CA -0.352 57.493 58.000 -0.258 0.000 1.255 519 F CB 0.404 39.169 39.000 -0.391 0.000 1.072 519 F HN 0.343 nan 8.300 nan 0.000 0.589 520 Y N -0.117 120.183 120.300 0.001 0.000 2.457 520 Y HA 0.158 4.706 4.550 -0.004 0.000 0.263 520 Y C 0.968 176.817 175.900 -0.086 0.000 1.164 520 Y CA 0.326 58.393 58.100 -0.054 0.000 1.274 520 Y CB -0.406 38.056 38.460 0.002 0.000 1.097 520 Y HN 0.195 nan 8.280 nan 0.000 0.523 521 N N -1.825 116.880 118.700 0.009 0.000 2.305 521 N HA 0.045 4.783 4.740 -0.003 0.000 0.248 521 N C 0.839 176.340 175.510 -0.015 0.000 1.290 521 N CA 0.121 53.179 53.050 0.013 0.000 0.873 521 N CB 0.088 38.597 38.487 0.037 0.000 1.261 521 N HN 0.089 nan 8.380 nan 0.000 0.504 522 V N 1.016 120.868 119.914 -0.103 0.000 2.720 522 V HA -0.157 3.961 4.120 -0.003 0.000 0.256 522 V C 1.470 177.532 176.094 -0.055 0.000 1.082 522 V CA 1.942 64.185 62.300 -0.095 0.000 1.101 522 V CB -0.205 31.501 31.823 -0.194 0.000 0.693 522 V HN 0.370 nan 8.190 nan 0.000 0.479 523 E N -0.489 119.676 120.200 -0.059 0.000 2.476 523 E HA 0.107 4.455 4.350 -0.003 0.000 0.199 523 E C 0.631 177.213 176.600 -0.030 0.000 1.021 523 E CA -0.372 56.003 56.400 -0.042 0.000 0.907 523 E CB 0.023 29.689 29.700 -0.057 0.000 0.974 523 E HN 0.509 nan 8.360 nan 0.000 0.489 524 N N 2.016 120.705 118.700 -0.018 0.000 2.412 524 N HA -0.085 4.653 4.740 -0.003 0.000 0.254 524 N C 0.819 176.321 175.510 -0.014 0.000 1.232 524 N CA 0.244 53.268 53.050 -0.043 0.000 0.880 524 N CB 0.779 39.266 38.487 -0.000 0.000 1.076 524 N HN 0.168 nan 8.380 nan 0.000 0.458 525 I N 4.178 124.720 120.570 -0.048 0.000 2.567 525 I HA -0.214 3.954 4.170 -0.003 0.000 0.257 525 I C 1.464 177.659 176.117 0.130 0.000 1.184 525 I CA 0.866 62.182 61.300 0.026 0.000 1.451 525 I CB -0.059 37.954 38.000 0.022 0.000 1.089 525 I HN 0.569 nan 8.210 nan 0.000 0.441 526 F N 0.810 120.677 119.950 -0.138 0.000 2.307 526 F HA -0.263 4.263 4.527 -0.000 0.000 0.301 526 F C 2.008 177.629 175.800 -0.300 0.000 1.076 526 F CA 0.292 58.112 58.000 -0.299 0.000 1.383 526 F CB -0.370 38.300 39.000 -0.551 0.000 1.055 526 F HN 0.286 nan 8.300 nan 0.000 0.526 527 N N 0.831 119.566 118.700 0.059 0.000 2.381 527 N HA -0.133 4.605 4.740 -0.003 0.000 0.182 527 N C 0.935 176.437 175.510 -0.012 0.000 1.025 527 N CA 0.911 53.985 53.050 0.039 0.000 0.888 527 N CB -0.290 38.224 38.487 0.044 0.000 0.965 527 N HN 0.447 nan 8.380 nan 0.000 0.438 528 R N -0.004 120.496 120.500 -0.000 0.000 2.748 528 R HA 0.335 4.674 4.340 -0.003 0.000 0.395 528 R C -0.582 175.712 176.300 -0.009 0.000 1.128 528 R CA -0.364 55.734 56.100 -0.003 0.000 1.042 528 R CB -0.286 30.020 30.300 0.010 0.000 1.392 528 R HN -0.054 nan 8.270 nan 0.000 0.582 529 L N 1.579 122.780 121.223 -0.036 0.000 2.287 529 L HA 0.382 4.720 4.340 -0.003 0.000 0.287 529 L C -0.579 176.254 176.870 -0.063 0.000 1.022 529 L CA -0.552 54.258 54.840 -0.051 0.000 0.814 529 L CB 1.601 43.604 42.059 -0.092 0.000 1.217 529 L HN 0.120 nan 8.230 nan 0.000 0.420 530 K N 4.508 124.889 120.400 -0.032 0.000 2.285 530 K HA 0.510 4.828 4.320 -0.003 0.000 0.286 530 K C -1.463 175.124 176.600 -0.022 0.000 1.072 530 K CA -0.544 55.729 56.287 -0.022 0.000 0.913 530 K CB 0.882 33.383 32.500 0.001 0.000 1.067 530 K HN 0.520 nan 8.250 nan 0.000 0.479 531 V N 5.275 125.167 119.914 -0.036 0.000 2.394 531 V HA 0.248 4.366 4.120 -0.003 0.000 0.282 531 V C -0.502 175.590 176.094 -0.004 0.000 1.031 531 V CA -0.663 61.631 62.300 -0.010 0.000 0.881 531 V CB 1.304 33.099 31.823 -0.047 0.000 0.982 531 V HN 0.810 nan 8.190 nan 0.000 0.451 532 Q N 3.872 123.672 119.800 -0.000 0.000 2.330 532 Q HA 0.517 4.855 4.340 -0.003 0.000 0.269 532 Q C -0.545 175.199 176.000 -0.426 0.000 1.022 532 Q CA -0.591 55.087 55.803 -0.209 0.000 0.796 532 Q CB 2.920 31.545 28.738 -0.188 0.000 1.271 532 Q HN 0.644 nan 8.270 nan 0.000 0.450 533 R N 2.035 122.161 120.500 -0.624 0.000 2.457 533 R HA 0.508 4.846 4.340 -0.003 0.000 0.284 533 R C -1.371 174.263 176.300 -1.110 0.000 1.024 533 R CA -0.144 55.425 56.100 -0.886 0.000 1.025 533 R CB 0.772 30.674 30.300 -0.663 0.000 1.063 533 R HN 0.575 nan 8.270 nan 0.000 0.493 534 Y N 0.299 120.161 120.300 -0.730 0.000 2.562 534 Y HA 0.239 4.787 4.550 -0.003 0.000 0.345 534 Y C -0.406 175.188 175.900 -0.511 0.000 1.045 534 Y CA -1.020 56.689 58.100 -0.652 0.000 1.028 534 Y CB 1.875 39.712 38.460 -1.039 0.000 1.297 534 Y HN 0.515 nan 8.280 nan 0.000 0.463 535 D N 2.043 122.395 120.400 -0.079 0.000 2.302 535 D HA 0.255 4.893 4.640 -0.003 0.000 0.248 535 D C -0.410 175.954 176.300 0.108 0.000 1.094 535 D CA -0.142 53.846 54.000 -0.019 0.000 0.897 535 D CB 1.539 42.332 40.800 -0.010 0.000 1.200 535 D HN 0.395 nan 8.370 nan 0.000 0.429 536 L N 2.377 123.641 121.223 0.069 0.000 2.367 536 L HA 0.116 4.454 4.340 -0.003 0.000 0.275 536 L C 1.129 177.951 176.870 -0.079 0.000 1.129 536 L CA -0.109 54.728 54.840 -0.005 0.000 0.839 536 L CB 0.585 42.531 42.059 -0.189 0.000 1.133 536 L HN 0.096 nan 8.230 nan 0.000 0.453 537 K N 2.158 122.505 120.400 -0.089 0.000 2.120 537 K HA 0.148 4.466 4.320 -0.003 0.000 0.245 537 K C -0.183 176.295 176.600 -0.203 0.000 1.024 537 K CA -0.907 55.320 56.287 -0.100 0.000 0.906 537 K CB 0.484 32.954 32.500 -0.051 0.000 1.051 537 K HN 0.371 nan 8.250 nan 0.000 0.491 538 E N 2.085 122.162 120.200 -0.206 0.000 2.452 538 E HA -0.078 4.270 4.350 -0.003 0.000 0.261 538 E C -0.670 175.735 176.600 -0.325 0.000 0.987 538 E CA 0.564 56.769 56.400 -0.324 0.000 0.926 538 E CB -0.045 29.460 29.700 -0.325 0.000 0.934 538 E HN 0.447 nan 8.360 nan 0.000 0.452 539 D N 1.891 122.051 120.400 -0.400 0.000 2.697 539 D HA -0.150 4.488 4.640 -0.003 0.000 0.238 539 D C 0.170 176.274 176.300 -0.326 0.000 1.152 539 D CA 0.993 54.802 54.000 -0.318 0.000 0.666 539 D CB -1.252 39.425 40.800 -0.206 0.000 1.037 539 D HN 0.262 nan 8.370 nan 0.000 0.423 540 S N -1.674 113.756 115.700 -0.449 0.000 2.470 540 S HA 0.167 4.635 4.470 -0.003 0.000 0.222 540 S C 1.029 175.248 174.600 -0.636 0.000 1.024 540 S CA 0.526 58.404 58.200 -0.537 0.000 0.931 540 S CB 0.907 63.594 63.200 -0.855 0.000 0.791 540 S HN 0.429 nan 8.310 nan 0.000 0.513 541 V N -0.171 119.267 119.914 -0.793 0.000 3.001 541 V HA 0.646 4.764 4.120 -0.003 0.000 0.314 541 V C 0.918 176.513 176.094 -0.832 0.000 1.099 541 V CA -0.375 61.310 62.300 -1.025 0.000 0.989 541 V CB 1.636 32.261 31.823 -1.996 0.000 1.040 541 V HN 0.161 nan 8.190 nan 0.000 0.434 542 S N 0.518 115.842 115.700 -0.626 0.000 2.453 542 S HA -0.112 4.356 4.470 -0.003 0.000 0.231 542 S C 1.217 175.733 174.600 -0.140 0.000 1.005 542 S CA 1.215 59.256 58.200 -0.266 0.000 0.949 542 S CB -0.739 62.421 63.200 -0.067 0.000 0.774 542 S HN 1.260 nan 8.310 nan 0.000 0.510 543 W N 1.299 122.510 121.300 -0.148 0.000 3.256 543 W HA 0.574 5.233 4.660 -0.002 0.000 0.269 543 W C 0.513 176.975 176.519 -0.094 0.000 1.310 543 W CA -0.007 57.273 57.345 -0.109 0.000 1.673 543 W CB -0.522 28.857 29.460 -0.134 0.000 1.115 543 W HN 0.185 nan 8.180 nan 0.000 0.686 544 T N -1.074 113.300 114.554 -0.300 0.000 2.942 544 T HA 0.110 4.458 4.350 -0.003 0.000 0.327 544 T C -0.104 174.487 174.700 -0.182 0.000 1.360 544 T CA -0.343 61.666 62.100 -0.152 0.000 1.055 544 T CB 1.006 69.805 68.868 -0.116 0.000 1.261 544 T HN 0.133 nan 8.240 nan 0.000 0.485 545 H N 2.605 121.587 119.070 -0.148 0.000 2.343 545 H HA 0.370 4.925 4.556 -0.003 0.000 0.303 545 H C 0.937 176.177 175.328 -0.147 0.000 1.068 545 H CA 2.055 58.021 56.048 -0.138 0.000 1.359 545 H CB 0.228 29.941 29.762 -0.081 0.000 1.402 545 H HN 0.588 nan 8.280 nan 0.000 0.515 546 S N -1.444 114.155 115.700 -0.167 0.000 2.697 546 S HA 0.650 5.118 4.470 -0.003 0.000 0.289 546 S C 0.257 174.792 174.600 -0.108 0.000 1.149 546 S CA -0.368 57.709 58.200 -0.205 0.000 0.850 546 S CB 1.927 65.047 63.200 -0.134 0.000 1.151 546 S HN 1.033 nan 8.310 nan 0.000 0.491 547 G N -0.701 108.043 108.800 -0.092 0.000 2.760 547 G HA2 0.420 4.379 3.960 -0.003 0.000 0.246 547 G HA3 0.420 4.379 3.960 -0.003 0.000 0.246 547 G C 0.608 175.481 174.900 -0.046 0.000 1.359 547 G CA 0.110 45.185 45.100 -0.040 0.000 0.861 547 G HN 2.833 nan 8.290 nan 0.000 0.541 548 G N -1.194 107.617 108.800 0.018 0.000 2.757 548 G HA2 0.555 4.513 3.960 -0.003 0.000 0.638 548 G HA3 0.555 4.513 3.960 -0.003 0.000 0.638 548 G C -0.304 174.620 174.900 0.039 0.000 1.344 548 G CA 0.863 46.000 45.100 0.061 0.000 0.855 548 G HN 2.603 nan 8.290 nan 0.000 0.537 549 E N -1.746 118.509 120.200 0.091 0.000 2.454 549 E HA 0.778 5.126 4.350 -0.003 0.000 0.279 549 E C -0.888 175.819 176.600 0.179 0.000 1.029 549 E CA -1.078 55.344 56.400 0.037 0.000 0.831 549 E CB 1.968 31.604 29.700 -0.107 0.000 1.405 549 E HN 1.846 nan 8.360 nan 0.000 0.463 550 Y N -1.670 118.608 120.300 -0.036 0.000 2.625 550 Y HA 0.714 5.262 4.550 -0.003 0.000 0.338 550 Y C -1.955 173.947 175.900 0.004 0.000 1.123 550 Y CA -1.280 56.908 58.100 0.147 0.000 1.046 550 Y CB 1.210 39.854 38.460 0.307 0.000 1.299 550 Y HN 0.559 nan 8.280 nan 0.000 0.464 551 Y N 1.416 121.910 120.300 0.323 0.000 2.536 551 Y HA 0.736 5.285 4.550 -0.002 0.000 0.347 551 Y C -0.731 175.338 175.900 0.281 0.000 1.000 551 Y CA -1.575 56.634 58.100 0.182 0.000 1.051 551 Y CB 2.352 40.851 38.460 0.064 0.000 1.259 551 Y HN 0.584 nan 8.280 nan 0.000 0.468 552 I N 2.014 122.821 120.570 0.395 0.000 2.439 552 I HA 0.322 4.490 4.170 -0.003 0.000 0.283 552 I C -0.936 175.299 176.117 0.197 0.000 1.023 552 I CA -0.381 61.104 61.300 0.309 0.000 1.100 552 I CB 1.472 39.682 38.000 0.350 0.000 1.238 552 I HN 0.500 nan 8.210 nan 0.000 0.445 553 S N 3.848 119.622 115.700 0.123 0.000 2.433 553 S HA 0.481 4.949 4.470 -0.003 0.000 0.310 553 S C -0.094 174.529 174.600 0.038 0.000 1.097 553 S CA -0.553 57.673 58.200 0.043 0.000 1.103 553 S CB 1.522 64.701 63.200 -0.034 0.000 0.992 553 S HN 0.498 nan 8.310 nan 0.000 0.469 554 T N 2.520 117.092 114.554 0.030 0.000 2.795 554 T HA 0.342 4.691 4.350 -0.003 0.000 0.282 554 T C 0.052 174.759 174.700 0.013 0.000 0.980 554 T CA -0.518 61.599 62.100 0.029 0.000 1.012 554 T CB 1.072 69.962 68.868 0.037 0.000 0.936 554 T HN 0.334 nan 8.240 nan 0.000 0.457 555 V N 5.795 125.718 119.914 0.014 0.000 2.405 555 V HA 0.193 4.312 4.120 -0.003 0.000 0.264 555 V C 0.293 176.393 176.094 0.011 0.000 1.048 555 V CA -0.319 61.988 62.300 0.012 0.000 0.966 555 V CB 0.025 31.855 31.823 0.012 0.000 1.015 555 V HN 0.758 nan 8.190 nan 0.000 0.477 556 M N 3.080 122.686 119.600 0.010 0.000 2.359 556 M HA 0.360 4.838 4.480 -0.003 0.000 0.322 556 M C 1.186 177.494 176.300 0.013 0.000 1.166 556 M CA -0.643 54.664 55.300 0.012 0.000 1.067 556 M CB 0.927 33.534 32.600 0.012 0.000 1.523 556 M HN 0.616 nan 8.290 nan 0.000 0.467 557 E N 1.826 122.035 120.200 0.015 0.000 2.047 557 E HA -0.127 4.221 4.350 -0.003 0.000 0.191 557 E C -0.163 176.449 176.600 0.021 0.000 0.987 557 E CA 1.564 57.974 56.400 0.016 0.000 0.799 557 E CB 0.198 29.907 29.700 0.015 0.000 0.752 557 E HN 0.728 nan 8.360 nan 0.000 0.449 558 D N -1.143 119.273 120.400 0.026 0.000 2.442 558 D HA 0.249 4.887 4.640 -0.003 0.000 0.254 558 D C -0.196 176.127 176.300 0.038 0.000 1.069 558 D CA -0.864 53.158 54.000 0.037 0.000 1.017 558 D CB 0.688 41.514 40.800 0.044 0.000 1.172 558 D HN -0.083 nan 8.370 nan 0.000 0.561 559 V N 0.011 119.957 119.914 0.054 0.000 3.003 559 V HA 0.149 4.267 4.120 -0.003 0.000 0.305 559 V C 0.140 176.262 176.094 0.047 0.000 1.078 559 V CA -0.365 61.958 62.300 0.039 0.000 1.083 559 V CB 1.070 32.923 31.823 0.050 0.000 1.039 559 V HN 0.638 nan 8.190 nan 0.000 0.481 560 D N 2.011 122.413 120.400 0.003 0.000 2.411 560 D HA 0.146 4.785 4.640 -0.003 0.000 0.225 560 D C 1.098 177.423 176.300 0.042 0.000 1.156 560 D CA -0.330 53.683 54.000 0.021 0.000 0.874 560 D CB 1.041 41.839 40.800 -0.003 0.000 1.034 560 D HN 0.463 nan 8.370 nan 0.000 0.502 561 E N 1.676 121.970 120.200 0.158 0.000 2.187 561 E HA -0.223 4.125 4.350 -0.003 0.000 0.199 561 E C 1.635 178.378 176.600 0.239 0.000 1.004 561 E CA 0.672 57.269 56.400 0.328 0.000 0.813 561 E CB -0.438 29.407 29.700 0.242 0.000 0.736 561 E HN 0.502 nan 8.360 nan 0.000 0.468 562 S N 0.125 115.896 115.700 0.119 0.000 2.462 562 S HA -0.119 4.349 4.470 -0.003 0.000 0.243 562 S C 1.799 176.442 174.600 0.073 0.000 1.003 562 S CA 0.640 58.891 58.200 0.086 0.000 0.970 562 S CB -0.118 63.112 63.200 0.050 0.000 0.762 562 S HN 0.246 nan 8.310 nan 0.000 0.510 563 L N -0.456 120.782 121.223 0.024 0.000 2.446 563 L HA 0.293 4.631 4.340 -0.003 0.000 0.219 563 L C 0.364 177.211 176.870 -0.038 0.000 1.116 563 L CA -0.187 54.642 54.840 -0.018 0.000 0.844 563 L CB -0.222 41.806 42.059 -0.051 0.000 0.970 563 L HN 0.233 nan 8.230 nan 0.000 0.457 564 F N 0.739 120.724 119.950 0.059 0.000 2.450 564 F HA 0.045 4.570 4.527 -0.003 0.000 0.339 564 F C 1.453 177.273 175.800 0.034 0.000 1.146 564 F CA -0.458 57.568 58.000 0.044 0.000 1.267 564 F CB 0.685 39.708 39.000 0.039 0.000 1.178 564 F HN -0.059 nan 8.300 nan 0.000 0.585 565 S N 2.120 117.967 115.700 0.244 0.000 2.603 565 S HA 0.232 4.700 4.470 -0.003 0.000 0.268 565 S C -1.666 173.003 174.600 0.116 0.000 1.317 565 S CA -1.086 57.195 58.200 0.135 0.000 1.012 565 S CB 1.015 64.274 63.200 0.099 0.000 0.926 565 S HN 0.431 nan 8.310 nan 0.000 0.539 566 P HA -0.053 nan 4.420 nan 0.000 0.216 566 P C 0.776 178.094 177.300 0.030 0.000 1.157 566 P CA 1.805 64.935 63.100 0.049 0.000 0.880 566 P CB -0.400 31.321 31.700 0.035 0.000 0.791 579 K N 1.574 121.862 120.400 -0.186 0.000 2.211 579 K HA 0.835 5.153 4.320 -0.003 0.000 0.237 579 K C -1.561 174.873 176.600 -0.276 0.000 1.002 579 K CA -0.734 55.472 56.287 -0.135 0.000 0.885 579 K CB 1.930 34.338 32.500 -0.152 0.000 1.136 579 K HN 0.584 nan 8.250 nan 0.000 0.448 580 Y N -0.760 119.509 120.300 -0.052 0.000 2.686 580 Y HA 0.438 4.986 4.550 -0.003 0.000 0.330 580 Y C 0.465 176.349 175.900 -0.027 0.000 1.082 580 Y CA -0.807 57.286 58.100 -0.012 0.000 1.158 580 Y CB 1.662 40.144 38.460 0.036 0.000 1.333 580 Y HN 0.459 nan 8.280 nan 0.000 0.519 581 T N 0.000 114.658 114.554 0.174 0.000 3.816 581 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 581 T CA 0.000 62.143 62.100 0.072 0.000 1.349 581 T CB 0.000 68.888 68.868 0.033 0.000 0.612 581 T HN 0.000 nan 8.240 nan 0.000 0.658