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_B DATA FIRST_RESID 177 DATA SEQUENCE STFVDWNGPC LRLQYPLFDI EYLRSHEIYS GTPIQSISLR TXXXXXXXXX DATA SEQUENCE XXXXXXXXTT AKLQSILFSN YMEEYKVDFK RSTAIYNPMS EIGKLIEYSC DATA SEQUENCE LVFLPSPYAE QLKETILPDL NASFDNSDTK GFVNAINLYN KMIREIPRQR DATA SEQUENCE IIDHLETIDK IPRSFIHDFL HIVYTRSIHP QANKLKHYKA FSNYVYGELL DATA SEQUENCE PNFLSDVYQQ CQLKKGDTFM DLGSGVGNCV VQAALECGCA LSFGCEIMDD DATA SEQUENCE ASDLTILQYE ELKKRCKLYG MRLNNVEFSL KKSFVDNNRV AELIPQCDVI DATA SEQUENCE LVNNFLFDED LNKKVEKILQ TAKVGCKIIS LKSLRSLTYQ INFYNVENIF DATA SEQUENCE NRLKVQRYDL KEDSVSWTHS GGEYYISTVM EDVDESLFSP XXXXXXXRXX DATA SEQUENCE PVKYT 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 177 S HA 0.000 nan 4.470 nan 0.000 0.327 177 S C 0.000 174.571 174.600 -0.048 0.000 1.055 177 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 177 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 178 T N -0.575 113.983 114.554 0.007 0.000 2.906 178 T HA 0.711 5.062 4.350 0.003 0.000 0.295 178 T C 0.005 174.761 174.700 0.092 0.000 1.061 178 T CA -0.907 61.232 62.100 0.064 0.000 1.000 178 T CB 0.838 69.819 68.868 0.187 0.000 1.103 178 T HN 0.426 nan 8.240 nan 0.000 0.486 179 F N 0.688 120.724 119.950 0.144 0.000 2.407 179 F HA 0.279 4.808 4.527 0.003 0.000 0.299 179 F C 0.985 176.807 175.800 0.035 0.000 1.097 179 F CA 0.219 58.275 58.000 0.092 0.000 1.422 179 F CB 0.289 39.259 39.000 -0.051 0.000 1.067 179 F HN 0.286 nan 8.300 nan 0.000 0.539 180 V N -0.401 119.543 119.914 0.052 0.000 2.823 180 V HA 0.174 4.295 4.120 0.003 0.000 0.312 180 V C -0.752 175.072 176.094 -0.450 0.000 1.072 180 V CA -1.225 60.825 62.300 -0.417 0.000 0.937 180 V CB 2.033 33.491 31.823 -0.608 0.000 1.013 180 V HN -0.214 nan 8.190 nan 0.000 0.430 181 D N 2.329 122.218 120.400 -0.852 0.000 2.359 181 D HA 0.083 4.724 4.640 0.003 0.000 0.250 181 D C 0.213 176.464 176.300 -0.080 0.000 1.264 181 D CA -0.116 53.666 54.000 -0.362 0.000 0.911 181 D CB 0.630 41.260 40.800 -0.284 0.000 1.056 181 D HN 0.507 nan 8.370 nan 0.000 0.499 182 W N 2.714 123.943 121.300 -0.118 0.000 2.961 182 W HA 0.078 4.739 4.660 0.003 0.000 0.240 182 W C 1.168 177.670 176.519 -0.028 0.000 1.305 182 W CA -0.186 57.121 57.345 -0.063 0.000 1.465 182 W CB -0.003 29.434 29.460 -0.037 0.000 1.135 182 W HN 0.395 nan 8.180 nan 0.000 0.688 183 N N -0.713 118.085 118.700 0.164 0.000 2.200 183 N HA 0.104 4.846 4.740 0.003 0.000 0.224 183 N C 0.888 176.439 175.510 0.067 0.000 1.179 183 N CA 0.192 53.309 53.050 0.112 0.000 0.877 183 N CB 0.487 39.041 38.487 0.112 0.000 1.072 183 N HN -0.009 nan 8.380 nan 0.000 0.519 184 G N 1.709 110.529 108.800 0.033 0.000 2.651 184 G HA2 0.334 4.296 3.960 0.003 0.000 0.260 184 G HA3 0.334 4.296 3.960 0.003 0.000 0.260 184 G C -2.300 172.605 174.900 0.009 0.000 1.216 184 G CA -0.456 44.654 45.100 0.017 0.000 0.913 184 G HN -0.011 nan 8.290 nan 0.000 0.535 185 P HA 0.343 nan 4.420 nan 0.000 0.272 185 P C -0.672 176.616 177.300 -0.020 0.000 1.223 185 P CA -0.320 62.779 63.100 -0.001 0.000 0.784 185 P CB 0.872 32.573 31.700 0.002 0.000 0.923 186 C N 1.892 121.181 119.300 -0.018 0.000 2.456 186 C HA 0.573 5.035 4.460 0.003 0.000 0.325 186 C C -0.119 174.853 174.990 -0.029 0.000 1.217 186 C CA -0.383 58.617 59.018 -0.030 0.000 1.687 186 C CB 0.746 28.471 27.740 -0.026 0.000 2.270 186 C HN 0.548 nan 8.230 nan 0.000 0.499 187 L N 3.653 124.853 121.223 -0.039 0.000 2.289 187 L HA 0.549 4.890 4.340 0.003 0.000 0.285 187 L C 0.355 177.206 176.870 -0.032 0.000 1.049 187 L CA 0.021 54.843 54.840 -0.029 0.000 0.804 187 L CB 0.406 42.446 42.059 -0.031 0.000 1.195 187 L HN 0.694 nan 8.230 nan 0.000 0.428 188 R N 5.484 125.972 120.500 -0.019 0.000 2.234 188 R HA 0.383 4.725 4.340 0.003 0.000 0.324 188 R C -1.049 175.235 176.300 -0.027 0.000 1.054 188 R CA -0.575 55.510 56.100 -0.025 0.000 0.912 188 R CB 0.376 30.668 30.300 -0.013 0.000 1.030 188 R HN 0.764 nan 8.270 nan 0.000 0.455 189 L N 5.590 126.776 121.223 -0.062 0.000 2.418 189 L HA 0.042 4.383 4.340 0.003 0.000 0.274 189 L C 1.191 178.026 176.870 -0.060 0.000 1.135 189 L CA 0.149 54.927 54.840 -0.104 0.000 0.870 189 L CB 0.980 42.927 42.059 -0.186 0.000 1.154 189 L HN 0.675 nan 8.230 nan 0.000 0.462 190 Q N 5.601 125.411 119.800 0.017 0.000 2.157 190 Q HA 0.106 4.447 4.340 0.003 0.000 0.229 190 Q C -1.089 174.993 176.000 0.136 0.000 0.827 190 Q CA -0.312 55.525 55.803 0.057 0.000 1.055 190 Q CB 0.502 29.279 28.738 0.065 0.000 1.157 190 Q HN 0.658 nan 8.270 nan 0.000 0.482 191 Y N -2.717 117.557 120.300 -0.042 0.000 2.656 191 Y HA 0.719 5.271 4.550 0.002 0.000 0.334 191 Y C -2.993 172.878 175.900 -0.047 0.000 1.179 191 Y CA -2.325 55.750 58.100 -0.042 0.000 1.050 191 Y CB 0.290 38.720 38.460 -0.050 0.000 1.308 191 Y HN -0.175 nan 8.280 nan 0.000 0.456 192 P HA 0.111 nan 4.420 nan 0.000 0.264 192 P C 0.434 177.505 177.300 -0.381 0.000 1.537 192 P CA 0.079 63.074 63.100 -0.174 0.000 1.189 192 P CB 0.452 32.160 31.700 0.014 0.000 1.687 193 L N 2.847 123.633 121.223 -0.728 0.000 2.027 193 L HA 0.080 4.422 4.340 0.003 0.000 0.206 193 L C 0.385 176.901 176.870 -0.590 0.000 1.074 193 L CA 1.599 55.971 54.840 -0.781 0.000 0.745 193 L CB -0.434 41.067 42.059 -0.930 0.000 0.898 193 L HN 0.027 nan 8.230 nan 0.000 0.433 194 F N 0.378 120.215 119.950 -0.189 0.000 2.410 194 F HA 0.234 4.763 4.527 0.002 0.000 0.349 194 F C 0.486 176.271 175.800 -0.025 0.000 1.117 194 F CA -0.876 57.068 58.000 -0.093 0.000 1.104 194 F CB 0.425 39.346 39.000 -0.131 0.000 1.122 194 F HN -0.122 nan 8.300 nan 0.000 0.483 195 D N 4.714 125.225 120.400 0.185 0.000 2.470 195 D HA 0.103 4.744 4.640 0.003 0.000 0.226 195 D C 1.304 177.737 176.300 0.220 0.000 1.196 195 D CA 0.104 54.210 54.000 0.177 0.000 0.979 195 D CB 0.360 41.261 40.800 0.167 0.000 1.059 195 D HN 0.285 nan 8.370 nan 0.000 0.515 196 I N 2.462 123.125 120.570 0.156 0.000 2.226 196 I HA -0.229 3.943 4.170 0.003 0.000 0.245 196 I C 1.922 178.109 176.117 0.117 0.000 1.100 196 I CA 1.035 62.404 61.300 0.114 0.000 1.374 196 I CB -0.759 37.278 38.000 0.062 0.000 1.057 196 I HN 0.294 nan 8.210 nan 0.000 0.413 197 E N 0.131 120.408 120.200 0.128 0.000 2.077 197 E HA -0.244 4.108 4.350 0.003 0.000 0.193 197 E C 2.136 178.840 176.600 0.172 0.000 0.989 197 E CA 1.129 57.603 56.400 0.125 0.000 0.800 197 E CB -0.683 29.090 29.700 0.122 0.000 0.746 197 E HN 0.522 nan 8.360 nan 0.000 0.452 198 Y N 0.829 121.209 120.300 0.133 0.000 2.145 198 Y HA -0.188 4.363 4.550 0.002 0.000 0.286 198 Y C 1.848 177.898 175.900 0.250 0.000 1.145 198 Y CA 1.568 59.776 58.100 0.179 0.000 1.148 198 Y CB -0.278 38.229 38.460 0.078 0.000 0.981 198 Y HN -0.015 nan 8.280 nan 0.000 0.507 199 L N -0.236 121.091 121.223 0.173 0.000 2.046 199 L HA -0.243 4.098 4.340 0.003 0.000 0.208 199 L C 2.507 179.365 176.870 -0.021 0.000 1.077 199 L CA 1.628 56.506 54.840 0.064 0.000 0.747 199 L CB -0.514 41.595 42.059 0.084 0.000 0.896 199 L HN 0.134 nan 8.230 nan 0.000 0.432 200 R N -0.347 120.156 120.500 0.005 0.000 2.237 200 R HA -0.075 4.266 4.340 0.003 0.000 0.219 200 R C 2.197 178.471 176.300 -0.043 0.000 1.080 200 R CA 1.324 57.412 56.100 -0.021 0.000 0.995 200 R CB -0.087 30.211 30.300 -0.003 0.000 0.875 200 R HN 0.454 nan 8.270 nan 0.000 0.462 201 S N -1.188 114.485 115.700 -0.045 0.000 2.524 201 S HA 0.096 4.568 4.470 0.003 0.000 0.215 201 S C 0.314 174.699 174.600 -0.358 0.000 0.986 201 S CA -0.346 57.768 58.200 -0.144 0.000 0.911 201 S CB 0.260 63.405 63.200 -0.091 0.000 0.805 201 S HN 0.214 nan 8.310 nan 0.000 0.501 202 H N 1.131 120.062 119.070 -0.232 0.000 2.800 202 H HA 0.378 4.936 4.556 0.002 0.000 0.322 202 H C -0.261 175.082 175.328 0.026 0.000 0.979 202 H CA -0.261 55.696 56.048 -0.152 0.000 1.277 202 H CB 1.467 30.985 29.762 -0.407 0.000 1.484 202 H HN 0.371 nan 8.280 nan 0.000 0.512 203 E N 2.473 122.748 120.200 0.125 0.000 2.364 203 E HA 0.157 4.509 4.350 0.003 0.000 0.196 203 E C 0.208 177.006 176.600 0.329 0.000 0.990 203 E CA 0.318 56.786 56.400 0.113 0.000 0.886 203 E CB 1.074 30.790 29.700 0.028 0.000 0.866 203 E HN 0.475 nan 8.360 nan 0.000 0.493 204 I N 1.080 121.858 120.570 0.347 0.000 2.412 204 I HA 0.182 4.354 4.170 0.003 0.000 0.296 204 I C -0.787 175.507 176.117 0.296 0.000 0.987 204 I CA -1.015 60.486 61.300 0.335 0.000 1.180 204 I CB 0.923 39.019 38.000 0.160 0.000 1.340 204 I HN -0.050 nan 8.210 nan 0.000 0.455 205 Y N 5.034 125.334 120.300 -0.000 0.000 2.328 205 Y HA 0.274 4.826 4.550 0.003 0.000 0.337 205 Y C 0.861 176.669 175.900 -0.154 0.000 1.008 205 Y CA -0.425 57.404 58.100 -0.451 0.000 1.129 205 Y CB 1.494 39.409 38.460 -0.909 0.000 1.185 205 Y HN 0.631 nan 8.280 nan 0.000 0.476 206 S N 2.328 117.572 115.700 -0.760 0.000 2.559 206 S HA 0.329 4.801 4.470 0.003 0.000 0.226 206 S C 0.919 175.198 174.600 -0.534 0.000 1.000 206 S CA -0.054 57.875 58.200 -0.453 0.000 0.948 206 S CB -0.049 63.017 63.200 -0.224 0.000 0.870 206 S HN 0.874 nan 8.310 nan 0.000 0.497 207 G N 2.011 110.154 108.800 -1.095 0.000 2.744 207 G HA2 0.365 4.326 3.960 0.003 0.000 0.257 207 G HA3 0.365 4.326 3.960 0.003 0.000 0.257 207 G C 0.252 175.111 174.900 -0.070 0.000 1.244 207 G CA 0.439 45.243 45.100 -0.493 0.000 0.916 207 G HN 0.600 nan 8.290 nan 0.000 0.564 208 T N -1.421 113.141 114.554 0.014 0.000 3.516 208 T HA 0.489 4.841 4.350 0.003 0.000 0.245 208 T C -2.526 172.221 174.700 0.079 0.000 1.077 208 T CA -1.213 60.925 62.100 0.064 0.000 1.222 208 T CB 1.001 69.876 68.868 0.011 0.000 1.045 208 T HN 0.284 nan 8.240 nan 0.000 0.585 209 P HA 0.254 nan 4.420 nan 0.000 0.267 209 P C 0.078 177.413 177.300 0.059 0.000 1.200 209 P CA -0.492 62.661 63.100 0.089 0.000 0.772 209 P CB 0.497 32.267 31.700 0.116 0.000 0.855 210 I N 2.764 123.336 120.570 0.003 0.000 2.581 210 I HA -0.038 4.134 4.170 0.003 0.000 0.285 210 I C 0.994 177.090 176.117 -0.035 0.000 1.129 210 I CA -0.074 61.210 61.300 -0.027 0.000 1.397 210 I CB -0.001 37.961 38.000 -0.064 0.000 1.399 210 I HN 0.194 nan 8.210 nan 0.000 0.537 211 Q N 4.641 124.419 119.800 -0.038 0.000 2.311 211 Q HA 0.010 4.352 4.340 0.003 0.000 0.272 211 Q C 1.312 177.232 176.000 -0.133 0.000 1.012 211 Q CA 0.163 55.917 55.803 -0.082 0.000 0.891 211 Q CB 1.131 29.823 28.738 -0.077 0.000 1.201 211 Q HN 0.743 nan 8.270 nan 0.000 0.391 212 S N 2.553 118.115 115.700 -0.229 0.000 2.387 212 S HA -0.210 4.261 4.470 0.003 0.000 0.230 212 S C 1.586 176.134 174.600 -0.086 0.000 1.035 212 S CA 1.257 59.335 58.200 -0.203 0.000 1.014 212 S CB -0.000 62.933 63.200 -0.444 0.000 0.836 212 S HN 0.613 nan 8.310 nan 0.000 0.466 213 I N 2.010 122.510 120.570 -0.116 0.000 2.493 213 I HA -0.094 4.078 4.170 0.003 0.000 0.254 213 I C 2.354 178.461 176.117 -0.018 0.000 1.160 213 I CA 1.671 62.951 61.300 -0.033 0.000 1.445 213 I CB -0.564 37.415 38.000 -0.035 0.000 1.086 213 I HN 0.511 nan 8.210 nan 0.000 0.433 214 S N 0.054 115.729 115.700 -0.041 0.000 2.447 214 S HA -0.056 4.416 4.470 0.003 0.000 0.233 214 S C 1.101 175.683 174.600 -0.031 0.000 1.006 214 S CA 0.044 58.224 58.200 -0.033 0.000 0.957 214 S CB -1.059 62.115 63.200 -0.043 0.000 0.773 214 S HN 0.349 nan 8.310 nan 0.000 0.507 215 L N 2.333 123.533 121.223 -0.038 0.000 2.615 215 L HA 0.142 4.483 4.340 0.003 0.000 0.271 215 L C 1.886 178.754 176.870 -0.003 0.000 1.183 215 L CA -0.429 54.386 54.840 -0.042 0.000 0.933 215 L CB 0.286 42.299 42.059 -0.076 0.000 1.199 215 L HN 0.210 nan 8.230 nan 0.000 0.487 216 R N 2.366 122.859 120.500 -0.011 0.000 2.127 216 R HA -0.098 4.244 4.340 0.003 0.000 0.238 216 R C 0.596 176.906 176.300 0.017 0.000 1.134 216 R CA 1.063 57.164 56.100 0.002 0.000 0.975 216 R CB -0.427 29.870 30.300 -0.005 0.000 0.865 216 R HN 0.923 nan 8.270 nan 0.000 0.447 236 T N -1.431 113.178 114.554 0.091 0.000 2.930 236 T HA 0.903 5.254 4.350 0.003 0.000 0.290 236 T C -0.411 174.357 174.700 0.114 0.000 1.052 236 T CA -0.420 61.742 62.100 0.105 0.000 1.017 236 T CB 1.623 70.540 68.868 0.082 0.000 1.137 236 T HN 1.770 nan 8.240 nan 0.000 0.511 237 A N 1.369 124.273 122.820 0.141 0.000 2.498 237 A HA 0.810 5.131 4.320 0.003 0.000 0.298 237 A C -0.845 176.830 177.584 0.151 0.000 1.075 237 A CA -1.055 51.054 52.037 0.121 0.000 0.714 237 A CB 1.510 20.569 19.000 0.099 0.000 1.299 237 A HN 0.849 nan 8.150 nan 0.000 0.407 238 K N 0.294 120.758 120.400 0.107 0.000 2.207 238 K HA 0.611 4.933 4.320 0.003 0.000 0.255 238 K C -1.650 175.019 176.600 0.115 0.000 0.941 238 K CA -0.682 55.676 56.287 0.119 0.000 0.825 238 K CB 2.170 34.704 32.500 0.055 0.000 1.119 238 K HN 0.469 nan 8.250 nan 0.000 0.430 239 L N 2.924 124.249 121.223 0.171 0.000 2.325 239 L HA 0.269 4.610 4.340 0.003 0.000 0.281 239 L C -0.757 176.217 176.870 0.172 0.000 1.004 239 L CA -0.415 54.517 54.840 0.152 0.000 0.823 239 L CB 1.522 43.661 42.059 0.133 0.000 1.236 239 L HN 0.503 nan 8.230 nan 0.000 0.415 240 Q N 2.816 122.722 119.800 0.178 0.000 2.332 240 Q HA 0.296 4.637 4.340 0.003 0.000 0.263 240 Q C -0.219 175.896 176.000 0.191 0.000 0.979 240 Q CA 0.483 56.373 55.803 0.146 0.000 0.885 240 Q CB 1.037 29.822 28.738 0.078 0.000 1.218 240 Q HN 0.721 nan 8.270 nan 0.000 0.405 241 S N 4.200 120.022 115.700 0.203 0.000 2.549 241 S HA 0.093 4.565 4.470 0.003 0.000 0.279 241 S C 0.967 175.597 174.600 0.050 0.000 1.321 241 S CA -0.497 57.795 58.200 0.154 0.000 1.054 241 S CB 0.199 63.518 63.200 0.199 0.000 0.899 241 S HN 0.852 nan 8.310 nan 0.000 0.497 242 I N 4.185 124.743 120.570 -0.020 0.000 2.830 242 I HA 0.003 4.175 4.170 0.003 0.000 0.263 242 I C 1.024 177.071 176.117 -0.117 0.000 1.230 242 I CA 1.047 62.302 61.300 -0.075 0.000 1.480 242 I CB 0.052 37.990 38.000 -0.103 0.000 1.095 242 I HN 0.738 nan 8.210 nan 0.000 0.455 243 L N -0.967 120.165 121.223 -0.152 0.000 2.537 243 L HA 0.212 4.553 4.340 0.003 0.000 0.224 243 L C -0.394 176.121 176.870 -0.593 0.000 1.065 243 L CA -0.048 54.586 54.840 -0.343 0.000 0.860 243 L CB 0.271 42.107 42.059 -0.371 0.000 1.086 243 L HN -0.046 nan 8.230 nan 0.000 0.482 244 F N -0.338 119.598 119.950 -0.023 0.000 2.434 244 F HA 0.173 4.702 4.527 0.002 0.000 0.355 244 F C 1.415 177.255 175.800 0.067 0.000 1.115 244 F CA -0.639 57.388 58.000 0.044 0.000 1.010 244 F CB 1.530 40.578 39.000 0.081 0.000 1.234 244 F HN -0.146 nan 8.300 nan 0.000 0.439 245 S N 1.246 117.040 115.700 0.157 0.000 2.419 245 S HA -0.271 4.201 4.470 0.003 0.000 0.235 245 S C 1.391 176.078 174.600 0.145 0.000 1.019 245 S CA 1.751 60.017 58.200 0.108 0.000 0.982 245 S CB -0.780 62.452 63.200 0.054 0.000 0.789 245 S HN 0.818 nan 8.310 nan 0.000 0.490 246 N N -0.764 118.063 118.700 0.211 0.000 2.467 246 N HA 0.023 4.764 4.740 0.003 0.000 0.184 246 N C 0.101 175.746 175.510 0.225 0.000 1.106 246 N CA -0.261 52.901 53.050 0.187 0.000 0.892 246 N CB -0.252 38.348 38.487 0.188 0.000 0.969 246 N HN 0.581 nan 8.380 nan 0.000 0.454 247 Y N 1.101 121.478 120.300 0.130 0.000 2.341 247 Y HA 0.526 5.078 4.550 0.003 0.000 0.337 247 Y C -0.856 175.079 175.900 0.058 0.000 1.014 247 Y CA -0.947 57.205 58.100 0.086 0.000 1.111 247 Y CB 0.953 39.429 38.460 0.027 0.000 1.194 247 Y HN -0.080 nan 8.280 nan 0.000 0.462 248 M N 5.282 124.561 119.600 -0.535 0.000 2.378 248 M HA 0.277 4.759 4.480 0.003 0.000 0.289 248 M C -1.519 174.438 176.300 -0.572 0.000 1.136 248 M CA -0.712 54.384 55.300 -0.341 0.000 0.917 248 M CB 2.651 35.177 32.600 -0.124 0.000 1.669 248 M HN 0.648 nan 8.290 nan 0.000 0.461 249 E N 1.995 122.046 120.200 -0.248 0.000 2.171 249 E HA 0.280 4.631 4.350 0.003 0.000 0.271 249 E C -1.291 175.299 176.600 -0.017 0.000 0.916 249 E CA -0.444 55.847 56.400 -0.182 0.000 0.774 249 E CB 1.807 31.511 29.700 0.006 0.000 1.128 249 E HN 0.639 nan 8.360 nan 0.000 0.403 250 E N 3.827 123.967 120.200 -0.100 0.000 2.229 250 E HA 0.162 4.513 4.350 0.003 0.000 0.283 250 E C -1.443 175.112 176.600 -0.075 0.000 1.030 250 E CA -0.359 56.037 56.400 -0.006 0.000 0.836 250 E CB 0.565 30.252 29.700 -0.020 0.000 1.068 250 E HN 0.415 nan 8.360 nan 0.000 0.401 251 Y N 2.528 122.855 120.300 0.045 0.000 2.509 251 Y HA 0.289 4.841 4.550 0.003 0.000 0.341 251 Y C 0.008 175.943 175.900 0.059 0.000 1.038 251 Y CA -0.946 57.194 58.100 0.067 0.000 1.089 251 Y CB 1.618 40.122 38.460 0.072 0.000 1.241 251 Y HN 0.427 nan 8.280 nan 0.000 0.468 252 K N 1.263 121.789 120.400 0.210 0.000 2.201 252 K HA 0.628 4.949 4.320 0.003 0.000 0.278 252 K C -1.705 174.954 176.600 0.099 0.000 1.027 252 K CA -0.333 56.028 56.287 0.123 0.000 0.909 252 K CB 0.705 33.254 32.500 0.082 0.000 1.062 252 K HN 0.491 nan 8.250 nan 0.000 0.465 253 V N 5.245 125.208 119.914 0.083 0.000 2.326 253 V HA 0.259 4.381 4.120 0.003 0.000 0.281 253 V C -0.944 175.144 176.094 -0.012 0.000 1.015 253 V CA -0.600 61.721 62.300 0.036 0.000 0.823 253 V CB 1.224 33.161 31.823 0.189 0.000 1.009 253 V HN 0.900 nan 8.190 nan 0.000 0.436 254 D N 4.060 124.372 120.400 -0.148 0.000 2.330 254 D HA 0.261 4.903 4.640 0.003 0.000 0.249 254 D C 0.214 176.411 176.300 -0.172 0.000 1.306 254 D CA -0.314 53.639 54.000 -0.078 0.000 0.956 254 D CB 1.080 41.859 40.800 -0.036 0.000 1.261 254 D HN 0.340 nan 8.370 nan 0.000 0.544 255 F N 1.982 121.900 119.950 -0.054 0.000 2.604 255 F HA 0.033 4.562 4.527 0.003 0.000 0.298 255 F C 2.447 178.195 175.800 -0.087 0.000 1.131 255 F CA 0.510 58.444 58.000 -0.109 0.000 1.457 255 F CB 0.179 39.086 39.000 -0.156 0.000 1.095 255 F HN 0.289 nan 8.300 nan 0.000 0.574 256 K N 1.174 121.627 120.400 0.088 0.000 1.963 256 K HA -0.100 4.221 4.320 0.003 0.000 0.216 256 K C 0.897 177.505 176.600 0.014 0.000 1.045 256 K CA 0.673 56.987 56.287 0.045 0.000 0.954 256 K CB -0.118 32.405 32.500 0.037 0.000 0.732 256 K HN 0.054 nan 8.250 nan 0.000 0.442 257 R N 1.023 121.524 120.500 0.001 0.000 2.862 257 R HA -0.111 4.231 4.340 0.003 0.000 0.267 257 R C 1.489 177.782 176.300 -0.012 0.000 0.995 257 R CA 0.310 56.407 56.100 -0.006 0.000 1.140 257 R CB 0.041 30.337 30.300 -0.007 0.000 1.031 257 R HN 0.384 nan 8.270 nan 0.000 0.459 258 S N 0.844 116.541 115.700 -0.005 0.000 2.490 258 S HA -0.228 4.244 4.470 0.003 0.000 0.243 258 S C -0.104 174.493 174.600 -0.006 0.000 1.052 258 S CA 2.143 60.342 58.200 -0.002 0.000 1.254 258 S CB -0.362 62.842 63.200 0.006 0.000 1.191 258 S HN 0.760 nan 8.310 nan 0.000 0.422 259 T N 0.194 114.746 114.554 -0.003 0.000 0.609 259 T HA 0.226 4.577 4.350 0.003 0.000 0.766 259 T C -0.112 174.600 174.700 0.019 0.000 0.991 259 T CA 0.665 62.764 62.100 -0.002 0.000 4.041 259 T CB -1.616 67.237 68.868 -0.025 0.000 2.283 259 T HN 1.765 nan 8.240 nan 0.000 0.395 260 A N 2.011 124.852 122.820 0.035 0.000 2.400 260 A HA 0.262 4.583 4.320 0.003 0.000 0.216 260 A C 1.300 178.916 177.584 0.054 0.000 2.857 260 A CA 0.474 52.540 52.037 0.050 0.000 1.527 260 A CB -0.734 18.290 19.000 0.041 0.000 0.336 260 A HN 1.081 nan 8.150 nan 0.000 0.532 261 I N -3.882 116.713 120.570 0.043 0.000 2.385 261 I HA 0.505 4.677 4.170 0.003 0.000 0.244 261 I C 0.558 176.708 176.117 0.055 0.000 1.089 261 I CA 0.615 61.925 61.300 0.017 0.000 1.410 261 I CB 0.251 38.270 38.000 0.031 0.000 1.117 261 I HN 0.365 nan 8.210 nan 0.000 0.429 262 Y N 1.566 121.843 120.300 -0.037 0.000 2.337 262 Y HA 0.356 4.908 4.550 0.003 0.000 0.318 262 Y C -1.886 174.046 175.900 0.053 0.000 1.258 262 Y CA -1.744 56.361 58.100 0.009 0.000 1.132 262 Y CB 0.714 39.156 38.460 -0.029 0.000 1.307 262 Y HN 0.225 nan 8.280 nan 0.000 0.428 263 N N 8.022 126.476 118.700 -0.410 0.000 2.558 263 N HA 0.393 5.135 4.740 0.003 0.000 0.242 263 N C -2.341 172.810 175.510 -0.598 0.000 0.979 263 N CA -2.153 50.660 53.050 -0.394 0.000 0.931 263 N CB 1.781 40.228 38.487 -0.067 0.000 1.122 263 N HN 0.344 nan 8.380 nan 0.000 0.508 264 P HA -0.115 nan 4.420 nan 0.000 0.216 264 P C 1.016 178.264 177.300 -0.087 0.000 1.153 264 P CA 1.325 64.269 63.100 -0.260 0.000 0.848 264 P CB 0.260 31.950 31.700 -0.016 0.000 0.787 265 M N -0.847 118.691 119.600 -0.104 0.000 2.159 265 M HA -0.123 4.359 4.480 0.003 0.000 0.263 265 M C 2.345 178.577 176.300 -0.113 0.000 1.063 265 M CA 1.745 57.040 55.300 -0.008 0.000 1.110 265 M CB -1.479 30.967 32.600 -0.256 0.000 1.374 265 M HN -0.123 nan 8.290 nan 0.000 0.411 266 S N -0.039 115.603 115.700 -0.096 0.000 2.368 266 S HA -0.212 4.259 4.470 0.003 0.000 0.225 266 S C 1.988 176.511 174.600 -0.129 0.000 1.030 266 S CA 1.732 59.871 58.200 -0.100 0.000 0.999 266 S CB -0.231 63.027 63.200 0.096 0.000 0.844 266 S HN 0.613 nan 8.310 nan 0.000 0.459 267 E N 0.395 120.570 120.200 -0.042 0.000 2.031 267 E HA -0.124 4.227 4.350 0.003 0.000 0.193 267 E C 2.058 178.571 176.600 -0.144 0.000 0.994 267 E CA 1.515 57.942 56.400 0.046 0.000 0.800 267 E CB -0.343 29.517 29.700 0.267 0.000 0.752 267 E HN 0.654 nan 8.360 nan 0.000 0.447 268 I N 1.012 121.379 120.570 -0.337 0.000 2.151 268 I HA -0.258 3.914 4.170 0.003 0.000 0.243 268 I C 2.581 178.370 176.117 -0.547 0.000 1.080 268 I CA 1.387 62.374 61.300 -0.522 0.000 1.339 268 I CB -0.714 36.951 38.000 -0.558 0.000 1.039 268 I HN 0.316 nan 8.210 nan 0.000 0.409 269 G N 0.768 109.088 108.800 -0.799 0.000 2.446 269 G HA2 -0.252 3.710 3.960 0.003 0.000 0.217 269 G HA3 -0.252 3.710 3.960 0.003 0.000 0.217 269 G C 1.740 176.124 174.900 -0.860 0.000 1.168 269 G CA 0.764 44.924 45.100 -1.567 0.000 0.771 269 G HN 0.332 nan 8.290 nan 0.000 0.551 270 K N -0.184 119.949 120.400 -0.446 0.000 2.057 270 K HA 0.110 4.432 4.320 0.003 0.000 0.206 270 K C 2.543 179.130 176.600 -0.021 0.000 1.050 270 K CA 0.685 56.894 56.287 -0.131 0.000 0.935 270 K CB -0.303 32.256 32.500 0.099 0.000 0.715 270 K HN 0.239 nan 8.250 nan 0.000 0.439 271 L N 0.871 122.108 121.223 0.023 0.000 2.012 271 L HA -0.222 4.120 4.340 0.003 0.000 0.210 271 L C 2.384 179.246 176.870 -0.013 0.000 1.073 271 L CA 1.311 56.225 54.840 0.124 0.000 0.748 271 L CB -0.420 41.683 42.059 0.072 0.000 0.891 271 L HN 0.206 nan 8.230 nan 0.000 0.431 272 I N -0.458 119.949 120.570 -0.272 0.000 2.226 272 I HA -0.289 3.883 4.170 0.003 0.000 0.245 272 I C 2.436 178.483 176.117 -0.116 0.000 1.100 272 I CA 1.361 62.400 61.300 -0.435 0.000 1.374 272 I CB -0.266 37.317 38.000 -0.695 0.000 1.057 272 I HN 0.323 nan 8.210 nan 0.000 0.413 273 E N -0.101 120.050 120.200 -0.082 0.000 2.150 273 E HA -0.207 4.144 4.350 0.003 0.000 0.193 273 E C 2.083 178.629 176.600 -0.089 0.000 0.985 273 E CA 1.135 57.552 56.400 0.028 0.000 0.814 273 E CB -0.074 29.659 29.700 0.056 0.000 0.752 273 E HN 0.560 nan 8.360 nan 0.000 0.466 274 Y N 0.503 120.814 120.300 0.018 0.000 2.352 274 Y HA -0.154 4.398 4.550 0.003 0.000 0.292 274 Y C 2.693 178.679 175.900 0.143 0.000 1.136 274 Y CA 0.549 58.672 58.100 0.039 0.000 1.227 274 Y CB 0.172 38.760 38.460 0.213 0.000 0.991 274 Y HN -0.029 nan 8.280 nan 0.000 0.545 275 S N -0.729 115.139 115.700 0.280 0.000 2.370 275 S HA -0.227 4.245 4.470 0.003 0.000 0.226 275 S C 2.048 176.809 174.600 0.267 0.000 1.033 275 S CA 1.514 59.879 58.200 0.275 0.000 1.011 275 S CB -0.614 62.772 63.200 0.310 0.000 0.852 275 S HN 0.531 nan 8.310 nan 0.000 0.457 276 C N 0.722 120.165 119.300 0.238 0.000 2.475 276 C HA 0.222 4.684 4.460 0.003 0.000 0.279 276 C C 2.449 177.532 174.990 0.156 0.000 1.322 276 C CA -0.124 59.046 59.018 0.254 0.000 1.734 276 C CB -1.349 26.643 27.740 0.419 0.000 2.005 276 C HN 0.526 nan 8.230 nan 0.000 0.495 277 L N 0.337 121.514 121.223 -0.077 0.000 2.109 277 L HA -0.058 4.284 4.340 0.003 0.000 0.207 277 L C 2.159 178.967 176.870 -0.103 0.000 1.086 277 L CA 1.473 56.106 54.840 -0.344 0.000 0.760 277 L CB 0.018 41.568 42.059 -0.849 0.000 0.910 277 L HN 0.229 nan 8.230 nan 0.000 0.437 278 V N -2.251 117.668 119.914 0.009 0.000 3.001 278 V HA -0.025 4.097 4.120 0.003 0.000 0.228 278 V C 1.714 177.800 176.094 -0.014 0.000 1.204 278 V CA 0.396 62.647 62.300 -0.083 0.000 1.247 278 V CB -0.355 31.255 31.823 -0.354 0.000 1.093 278 V HN 0.109 nan 8.190 nan 0.000 0.504 279 F N 0.402 120.326 119.950 -0.044 0.000 2.365 279 F HA 0.047 4.576 4.527 0.002 0.000 0.300 279 F C 0.773 176.644 175.800 0.117 0.000 1.090 279 F CA 0.739 58.732 58.000 -0.013 0.000 1.408 279 F CB -0.143 38.857 39.000 -0.001 0.000 1.060 279 F HN 0.048 nan 8.300 nan 0.000 0.534 280 L N 0.203 121.543 121.223 0.196 0.000 2.331 280 L HA 0.435 4.776 4.340 0.003 0.000 0.275 280 L C -2.259 174.280 176.870 -0.551 0.000 1.022 280 L CA -2.980 51.833 54.840 -0.046 0.000 0.812 280 L CB 0.678 42.763 42.059 0.042 0.000 1.257 280 L HN -0.290 nan 8.230 nan 0.000 0.435 281 P HA 0.212 nan 4.420 nan 0.000 0.276 281 P C -0.394 176.816 177.300 -0.150 0.000 1.244 281 P CA -0.447 62.371 63.100 -0.470 0.000 0.801 281 P CB 0.776 32.413 31.700 -0.105 0.000 1.006 282 S N 1.293 116.926 115.700 -0.112 0.000 2.593 282 S HA 0.190 4.662 4.470 0.003 0.000 0.269 282 S C -1.370 173.218 174.600 -0.019 0.000 1.334 282 S CA -1.112 57.060 58.200 -0.046 0.000 1.015 282 S CB -0.465 62.711 63.200 -0.041 0.000 0.912 282 S HN 0.281 nan 8.310 nan 0.000 0.541 283 P HA 0.019 nan 4.420 nan 0.000 0.219 283 P C 0.464 177.631 177.300 -0.222 0.000 1.150 283 P CA 1.078 64.033 63.100 -0.241 0.000 0.814 283 P CB -0.029 31.415 31.700 -0.426 0.000 0.787 284 Y N 0.125 120.399 120.300 -0.043 0.000 2.207 284 Y HA -0.181 4.371 4.550 0.003 0.000 0.287 284 Y C 2.520 178.415 175.900 -0.010 0.000 1.156 284 Y CA 1.010 59.092 58.100 -0.031 0.000 1.182 284 Y CB -1.737 36.697 38.460 -0.042 0.000 0.979 284 Y HN -0.095 nan 8.280 nan 0.000 0.521 285 A N 0.573 123.473 122.820 0.133 0.000 1.859 285 A HA -0.270 4.052 4.320 0.003 0.000 0.217 285 A C 2.035 179.688 177.584 0.114 0.000 1.198 285 A CA 2.227 54.332 52.037 0.114 0.000 0.629 285 A CB -0.767 18.271 19.000 0.063 0.000 0.830 285 A HN 0.417 nan 8.150 nan 0.000 0.446 286 E N -0.404 119.834 120.200 0.063 0.000 2.051 286 E HA -0.179 4.173 4.350 0.003 0.000 0.192 286 E C 2.336 178.951 176.600 0.026 0.000 0.991 286 E CA 1.309 57.733 56.400 0.040 0.000 0.799 286 E CB -0.270 29.433 29.700 0.005 0.000 0.748 286 E HN 0.525 nan 8.360 nan 0.000 0.449 287 Q N 0.001 119.805 119.800 0.007 0.000 2.045 287 Q HA -0.189 4.152 4.340 0.003 0.000 0.206 287 Q C 2.343 178.367 176.000 0.041 0.000 0.991 287 Q CA 1.204 57.008 55.803 0.001 0.000 0.851 287 Q CB -0.518 28.199 28.738 -0.035 0.000 0.911 287 Q HN 0.259 nan 8.270 nan 0.000 0.418 288 L N 1.160 122.432 121.223 0.082 0.000 2.083 288 L HA -0.179 4.163 4.340 0.003 0.000 0.209 288 L C 2.435 179.379 176.870 0.123 0.000 1.083 288 L CA 1.776 56.685 54.840 0.115 0.000 0.752 288 L CB -0.396 41.756 42.059 0.155 0.000 0.899 288 L HN 0.132 nan 8.230 nan 0.000 0.433 289 K N -0.356 120.114 120.400 0.117 0.000 1.985 289 K HA -0.229 4.093 4.320 0.003 0.000 0.210 289 K C 1.952 178.564 176.600 0.021 0.000 1.047 289 K CA 1.986 58.324 56.287 0.085 0.000 0.932 289 K CB -0.207 32.319 32.500 0.043 0.000 0.716 289 K HN 0.393 nan 8.250 nan 0.000 0.439 290 E N -0.476 119.724 120.200 0.000 0.000 2.130 290 E HA -0.173 4.179 4.350 0.003 0.000 0.196 290 E C 1.860 178.464 176.600 0.007 0.000 0.998 290 E CA 1.878 58.269 56.400 -0.015 0.000 0.806 290 E CB -0.040 29.650 29.700 -0.017 0.000 0.738 290 E HN 0.412 nan 8.360 nan 0.000 0.459 291 T N 0.396 114.967 114.554 0.028 0.000 2.985 291 T HA 0.001 4.353 4.350 0.003 0.000 0.266 291 T C 1.641 176.374 174.700 0.055 0.000 1.076 291 T CA 0.552 62.674 62.100 0.037 0.000 1.135 291 T CB 0.244 69.136 68.868 0.041 0.000 0.890 291 T HN 0.060 nan 8.240 nan 0.000 0.480 292 I N 0.115 120.732 120.570 0.077 0.000 3.443 292 I HA 0.214 4.386 4.170 0.003 0.000 0.277 292 I C 2.153 178.324 176.117 0.089 0.000 1.169 292 I CA 0.437 61.792 61.300 0.092 0.000 1.419 292 I CB -1.041 37.045 38.000 0.144 0.000 1.331 292 I HN 0.180 nan 8.210 nan 0.000 0.458 293 L N 1.503 122.779 121.223 0.089 0.000 2.013 293 L HA -0.183 4.159 4.340 0.003 0.000 0.212 293 L C -0.174 176.751 176.870 0.091 0.000 1.073 293 L CA 2.073 56.974 54.840 0.102 0.000 0.753 293 L CB -2.348 39.744 42.059 0.056 0.000 0.890 293 L HN 0.154 nan 8.230 nan 0.000 0.432 294 P HA -0.168 nan 4.420 nan 0.000 0.213 294 P C 0.875 178.218 177.300 0.072 0.000 1.170 294 P CA 1.694 64.815 63.100 0.035 0.000 0.902 294 P CB -0.043 31.664 31.700 0.012 0.000 0.789 295 D N -1.046 119.401 120.400 0.079 0.000 2.097 295 D HA -0.146 4.496 4.640 0.003 0.000 0.195 295 D C 1.856 178.258 176.300 0.171 0.000 0.989 295 D CA 0.742 54.801 54.000 0.098 0.000 0.827 295 D CB -1.136 39.711 40.800 0.078 0.000 0.966 295 D HN -0.003 nan 8.370 nan 0.000 0.456 296 L N 0.999 122.338 121.223 0.193 0.000 1.971 296 L HA -0.196 4.145 4.340 0.003 0.000 0.215 296 L C 1.641 178.825 176.870 0.522 0.000 1.072 296 L CA 1.799 56.831 54.840 0.320 0.000 0.758 296 L CB -0.606 41.588 42.059 0.225 0.000 0.889 296 L HN 0.009 nan 8.230 nan 0.000 0.433 297 N N -0.292 118.639 118.700 0.386 0.000 2.084 297 N HA -0.164 4.577 4.740 0.003 0.000 0.190 297 N C 1.784 177.416 175.510 0.202 0.000 1.030 297 N CA 1.589 54.788 53.050 0.248 0.000 0.849 297 N CB -0.372 38.152 38.487 0.062 0.000 1.012 297 N HN 0.530 nan 8.380 nan 0.000 0.423 298 A N 0.932 123.837 122.820 0.142 0.000 1.883 298 A HA -0.130 4.192 4.320 0.003 0.000 0.217 298 A C 2.571 180.199 177.584 0.073 0.000 1.186 298 A CA 1.873 53.956 52.037 0.076 0.000 0.624 298 A CB -0.782 18.249 19.000 0.051 0.000 0.822 298 A HN 0.263 nan 8.150 nan 0.000 0.444 299 S N -1.268 114.523 115.700 0.153 0.000 2.368 299 S HA -0.124 4.348 4.470 0.003 0.000 0.225 299 S C 1.656 176.237 174.600 -0.030 0.000 1.030 299 S CA 1.419 59.681 58.200 0.104 0.000 0.999 299 S CB -0.515 62.854 63.200 0.282 0.000 0.844 299 S HN 0.598 nan 8.310 nan 0.000 0.459 300 F N 3.102 123.078 119.950 0.045 0.000 2.069 300 F HA -0.190 4.339 4.527 0.003 0.000 0.298 300 F C 1.899 177.607 175.800 -0.155 0.000 1.113 300 F CA 1.739 59.714 58.000 -0.041 0.000 1.214 300 F CB -0.585 38.574 39.000 0.266 0.000 0.978 300 F HN 0.134 nan 8.300 nan 0.000 0.474 301 D N -0.093 120.237 120.400 -0.117 0.000 2.117 301 D HA -0.213 4.429 4.640 0.003 0.000 0.197 301 D C 1.554 177.686 176.300 -0.281 0.000 0.987 301 D CA 1.696 55.563 54.000 -0.222 0.000 0.829 301 D CB -0.909 39.842 40.800 -0.082 0.000 0.961 301 D HN 0.525 nan 8.370 nan 0.000 0.460 302 N N 0.231 118.777 118.700 -0.257 0.000 2.521 302 N HA -0.021 4.721 4.740 0.003 0.000 0.188 302 N C -0.248 175.028 175.510 -0.391 0.000 1.146 302 N CA 0.043 52.943 53.050 -0.251 0.000 0.893 302 N CB 0.235 38.621 38.487 -0.168 0.000 0.975 302 N HN -0.164 nan 8.380 nan 0.000 0.451 303 S N 1.050 116.336 115.700 -0.691 0.000 3.581 303 S HA -0.199 4.272 4.470 0.003 0.000 0.354 303 S C -0.409 173.637 174.600 -0.923 0.000 1.059 303 S CA 1.024 58.584 58.200 -1.066 0.000 1.060 303 S CB -1.319 61.630 63.200 -0.418 0.000 0.908 303 S HN 0.678 nan 8.310 nan 0.000 0.475 304 D N 0.651 120.554 120.400 -0.829 0.000 2.473 304 D HA 0.478 5.120 4.640 0.003 0.000 0.226 304 D C 1.257 177.440 176.300 -0.195 0.000 1.089 304 D CA 0.117 53.900 54.000 -0.362 0.000 0.883 304 D CB 0.917 41.591 40.800 -0.210 0.000 1.029 304 D HN 0.189 nan 8.370 nan 0.000 0.517 305 T N 1.942 116.496 114.554 0.001 0.000 2.570 305 T HA -0.328 4.024 4.350 0.003 0.000 0.266 305 T C 1.780 176.618 174.700 0.230 0.000 1.071 305 T CA 1.324 63.590 62.100 0.277 0.000 1.172 305 T CB -0.460 68.595 68.868 0.313 0.000 0.864 305 T HN 0.380 nan 8.240 nan 0.000 0.421 306 K N 1.070 121.552 120.400 0.137 0.000 2.071 306 K HA -0.178 4.144 4.320 0.003 0.000 0.217 306 K C 2.569 179.245 176.600 0.128 0.000 1.054 306 K CA 2.174 58.531 56.287 0.117 0.000 0.937 306 K CB -1.145 31.397 32.500 0.070 0.000 0.719 306 K HN 0.600 nan 8.250 nan 0.000 0.454 307 G N 0.014 108.885 108.800 0.118 0.000 2.422 307 G HA2 -0.238 3.723 3.960 0.003 0.000 0.218 307 G HA3 -0.238 3.723 3.960 0.003 0.000 0.218 307 G C 1.323 176.337 174.900 0.190 0.000 1.140 307 G CA 0.340 45.513 45.100 0.123 0.000 0.775 307 G HN 0.315 nan 8.290 nan 0.000 0.545 308 F N 1.528 121.541 119.950 0.106 0.000 2.075 308 F HA -0.101 4.428 4.527 0.003 0.000 0.297 308 F C 2.690 178.573 175.800 0.138 0.000 1.113 308 F CA 1.328 59.434 58.000 0.176 0.000 1.218 308 F CB -0.414 38.791 39.000 0.342 0.000 0.984 308 F HN -0.002 nan 8.300 nan 0.000 0.472 309 V N 0.523 120.547 119.914 0.183 0.000 2.720 309 V HA -0.302 3.820 4.120 0.003 0.000 0.256 309 V C 1.908 178.006 176.094 0.007 0.000 1.082 309 V CA 2.094 64.424 62.300 0.049 0.000 1.101 309 V CB -1.044 30.854 31.823 0.125 0.000 0.693 309 V HN 0.415 nan 8.190 nan 0.000 0.479 310 N N 0.357 119.081 118.700 0.040 0.000 2.135 310 N HA -0.078 4.664 4.740 0.003 0.000 0.186 310 N C 1.994 177.510 175.510 0.010 0.000 1.027 310 N CA 1.082 54.151 53.050 0.032 0.000 0.849 310 N CB -0.222 38.295 38.487 0.050 0.000 1.002 310 N HN 0.471 nan 8.380 nan 0.000 0.425 311 A N 1.293 124.108 122.820 -0.008 0.000 1.972 311 A HA -0.079 4.243 4.320 0.003 0.000 0.219 311 A C 2.080 179.636 177.584 -0.047 0.000 1.169 311 A CA 0.891 52.919 52.037 -0.015 0.000 0.635 311 A CB -0.531 18.462 19.000 -0.013 0.000 0.810 311 A HN 0.185 nan 8.150 nan 0.000 0.446 312 I N 0.041 120.520 120.570 -0.151 0.000 2.113 312 I HA -0.259 3.912 4.170 0.003 0.000 0.238 312 I C 2.022 178.155 176.117 0.026 0.000 1.070 312 I CA 1.280 62.495 61.300 -0.140 0.000 1.332 312 I CB -0.475 37.373 38.000 -0.253 0.000 1.044 312 I HN 0.318 nan 8.210 nan 0.000 0.402 313 N N 0.739 119.446 118.700 0.011 0.000 2.289 313 N HA -0.169 4.573 4.740 0.003 0.000 0.184 313 N C 1.771 177.306 175.510 0.041 0.000 1.016 313 N CA 1.111 54.182 53.050 0.034 0.000 0.872 313 N CB -0.281 38.221 38.487 0.025 0.000 0.973 313 N HN 0.229 nan 8.380 nan 0.000 0.433 314 L N 0.207 121.459 121.223 0.048 0.000 2.072 314 L HA -0.072 4.269 4.340 0.003 0.000 0.205 314 L C 2.176 179.081 176.870 0.059 0.000 1.079 314 L CA 1.307 56.174 54.840 0.045 0.000 0.752 314 L CB -1.023 41.064 42.059 0.047 0.000 0.906 314 L HN 0.116 nan 8.230 nan 0.000 0.436 315 Y N 0.441 120.724 120.300 -0.028 0.000 2.097 315 Y HA -0.293 4.258 4.550 0.003 0.000 0.282 315 Y C 2.379 178.269 175.900 -0.017 0.000 1.152 315 Y CA 2.140 60.226 58.100 -0.023 0.000 1.136 315 Y CB -0.453 37.977 38.460 -0.049 0.000 0.975 315 Y HN 0.311 nan 8.280 nan 0.000 0.498 316 N N 0.823 119.533 118.700 0.018 0.000 2.036 316 N HA -0.210 4.531 4.740 0.003 0.000 0.195 316 N C 1.744 177.176 175.510 -0.130 0.000 1.037 316 N CA 2.085 55.093 53.050 -0.070 0.000 0.855 316 N CB -0.451 38.066 38.487 0.050 0.000 1.033 316 N HN 0.441 nan 8.380 nan 0.000 0.423 317 K N 0.163 120.522 120.400 -0.068 0.000 2.147 317 K HA 0.006 4.327 4.320 0.003 0.000 0.205 317 K C 2.116 178.665 176.600 -0.085 0.000 1.049 317 K CA 0.940 57.192 56.287 -0.058 0.000 0.936 317 K CB -0.097 32.389 32.500 -0.023 0.000 0.722 317 K HN 0.223 nan 8.250 nan 0.000 0.446 318 M N 0.341 119.872 119.600 -0.115 0.000 2.132 318 M HA -0.137 4.344 4.480 0.003 0.000 0.263 318 M C 1.971 178.171 176.300 -0.167 0.000 1.065 318 M CA 1.085 56.319 55.300 -0.109 0.000 1.122 318 M CB -0.193 32.357 32.600 -0.084 0.000 1.365 318 M HN 0.062 nan 8.290 nan 0.000 0.411 319 I N 0.592 120.974 120.570 -0.314 0.000 2.208 319 I HA -0.273 3.898 4.170 0.003 0.000 0.245 319 I C 2.283 178.279 176.117 -0.202 0.000 1.097 319 I CA 1.733 62.835 61.300 -0.329 0.000 1.363 319 I CB -1.168 36.524 38.000 -0.513 0.000 1.051 319 I HN 0.340 nan 8.210 nan 0.000 0.413 320 R N 0.591 120.998 120.500 -0.154 0.000 2.193 320 R HA -0.128 4.213 4.340 0.003 0.000 0.229 320 R C 1.466 177.710 176.300 -0.092 0.000 1.110 320 R CA 0.729 56.768 56.100 -0.101 0.000 0.988 320 R CB -0.070 30.190 30.300 -0.066 0.000 0.871 320 R HN 0.423 nan 8.270 nan 0.000 0.458 321 E N 0.431 120.577 120.200 -0.091 0.000 2.479 321 E HA 0.088 4.440 4.350 0.003 0.000 0.193 321 E C 0.364 176.900 176.600 -0.106 0.000 1.049 321 E CA 0.193 56.554 56.400 -0.065 0.000 0.870 321 E CB 0.305 29.993 29.700 -0.021 0.000 0.944 321 E HN 0.343 nan 8.360 nan 0.000 0.492 322 I N 3.441 123.891 120.570 -0.201 0.000 2.396 322 I HA 0.101 4.273 4.170 0.003 0.000 0.289 322 I C -2.125 173.800 176.117 -0.320 0.000 1.056 322 I CA -2.008 59.039 61.300 -0.421 0.000 1.365 322 I CB 0.378 38.078 38.000 -0.500 0.000 1.407 322 I HN -0.341 nan 8.210 nan 0.000 0.509 323 P HA 0.020 nan 4.420 nan 0.000 0.261 323 P C 0.648 177.840 177.300 -0.179 0.000 1.203 323 P CA 0.014 63.007 63.100 -0.178 0.000 0.767 323 P CB 0.426 32.053 31.700 -0.123 0.000 0.785 324 R N 3.152 123.568 120.500 -0.140 0.000 2.119 324 R HA -0.290 4.051 4.340 0.003 0.000 0.246 324 R C 1.660 177.895 176.300 -0.110 0.000 1.146 324 R CA 1.768 57.789 56.100 -0.131 0.000 0.962 324 R CB -0.191 30.037 30.300 -0.121 0.000 0.863 324 R HN 0.356 nan 8.270 nan 0.000 0.442 325 Q N 0.062 119.809 119.800 -0.088 0.000 2.181 325 Q HA -0.114 4.227 4.340 0.003 0.000 0.205 325 Q C 1.983 177.949 176.000 -0.056 0.000 0.980 325 Q CA 1.451 57.215 55.803 -0.063 0.000 0.862 325 Q CB -0.089 28.621 28.738 -0.047 0.000 0.905 325 Q HN 0.262 nan 8.270 nan 0.000 0.429 326 R N -0.380 120.076 120.500 -0.074 0.000 2.092 326 R HA 0.013 4.355 4.340 0.003 0.000 0.231 326 R C 2.291 178.565 176.300 -0.043 0.000 1.119 326 R CA 0.834 56.901 56.100 -0.054 0.000 0.970 326 R CB -0.550 29.696 30.300 -0.089 0.000 0.864 326 R HN 0.370 nan 8.270 nan 0.000 0.440 327 I N 0.650 121.171 120.570 -0.081 0.000 2.202 327 I HA -0.247 3.924 4.170 0.003 0.000 0.242 327 I C 2.331 178.432 176.117 -0.027 0.000 1.091 327 I CA 1.280 62.558 61.300 -0.038 0.000 1.368 327 I CB -0.281 37.680 38.000 -0.065 0.000 1.058 327 I HN 0.019 nan 8.210 nan 0.000 0.410 328 I N 0.608 121.144 120.570 -0.057 0.000 2.226 328 I HA -0.284 3.888 4.170 0.003 0.000 0.245 328 I C 2.023 178.099 176.117 -0.068 0.000 1.100 328 I CA 1.270 62.529 61.300 -0.069 0.000 1.374 328 I CB -0.570 37.396 38.000 -0.056 0.000 1.057 328 I HN 0.250 nan 8.210 nan 0.000 0.413 329 D N -0.181 120.197 120.400 -0.035 0.000 2.144 329 D HA -0.234 4.408 4.640 0.003 0.000 0.199 329 D C 1.987 178.274 176.300 -0.022 0.000 0.984 329 D CA 1.291 55.277 54.000 -0.023 0.000 0.834 329 D CB -0.472 40.328 40.800 -0.001 0.000 0.955 329 D HN 0.493 nan 8.370 nan 0.000 0.465 330 H N 0.803 119.810 119.070 -0.104 0.000 2.326 330 H HA -0.023 4.534 4.556 0.003 0.000 0.301 330 H C 2.369 177.571 175.328 -0.210 0.000 1.081 330 H CA 0.729 56.702 56.048 -0.125 0.000 1.334 330 H CB -0.137 29.561 29.762 -0.107 0.000 1.385 330 H HN 0.082 nan 8.280 nan 0.000 0.504 331 L N 0.805 121.749 121.223 -0.464 0.000 2.042 331 L HA -0.202 4.139 4.340 0.003 0.000 0.210 331 L C 2.704 179.296 176.870 -0.463 0.000 1.076 331 L CA 1.732 56.131 54.840 -0.735 0.000 0.749 331 L CB -0.524 41.093 42.059 -0.736 0.000 0.893 331 L HN 0.438 nan 8.230 nan 0.000 0.432 332 E N -0.160 119.891 120.200 -0.248 0.000 2.267 332 E HA -0.235 4.117 4.350 0.003 0.000 0.197 332 E C 1.635 178.155 176.600 -0.133 0.000 0.998 332 E CA 1.627 57.949 56.400 -0.129 0.000 0.830 332 E CB 0.137 29.794 29.700 -0.072 0.000 0.751 332 E HN 0.557 nan 8.360 nan 0.000 0.491 333 T N -2.138 112.299 114.554 -0.195 0.000 3.054 333 T HA 0.250 4.602 4.350 0.003 0.000 0.255 333 T C 0.794 175.373 174.700 -0.202 0.000 1.035 333 T CA -0.471 61.538 62.100 -0.152 0.000 0.941 333 T CB -0.143 68.669 68.868 -0.093 0.000 1.026 333 T HN 0.005 nan 8.240 nan 0.000 0.533 334 I N 3.972 124.351 120.570 -0.319 0.000 2.662 334 I HA 0.054 4.225 4.170 0.003 0.000 0.285 334 I C 1.283 177.306 176.117 -0.157 0.000 1.161 334 I CA 0.240 61.362 61.300 -0.296 0.000 1.415 334 I CB 0.590 38.360 38.000 -0.382 0.000 1.385 334 I HN 0.365 nan 8.210 nan 0.000 0.552 335 D N 6.969 127.298 120.400 -0.119 0.000 2.423 335 D HA 0.026 4.667 4.640 0.003 0.000 0.208 335 D C 0.163 176.415 176.300 -0.080 0.000 1.068 335 D CA 0.259 54.207 54.000 -0.087 0.000 0.860 335 D CB 0.601 41.364 40.800 -0.061 0.000 0.992 335 D HN 0.587 nan 8.370 nan 0.000 0.504 336 K N 0.394 120.743 120.400 -0.085 0.000 2.533 336 K HA 0.650 4.972 4.320 0.003 0.000 0.272 336 K C -0.544 175.997 176.600 -0.098 0.000 0.985 336 K CA -1.072 55.169 56.287 -0.076 0.000 0.876 336 K CB 2.292 34.761 32.500 -0.051 0.000 1.452 336 K HN 0.111 nan 8.250 nan 0.000 0.439 337 I N -3.703 116.811 120.570 -0.093 0.000 3.004 337 I HA 0.437 4.609 4.170 0.003 0.000 0.305 337 I C -3.086 172.987 176.117 -0.074 0.000 1.312 337 I CA -2.926 58.303 61.300 -0.117 0.000 0.992 337 I CB 2.402 40.301 38.000 -0.168 0.000 1.282 337 I HN 0.290 nan 8.210 nan 0.000 0.449 338 P HA 0.148 nan 4.420 nan 0.000 0.264 338 P C 0.213 177.493 177.300 -0.034 0.000 1.193 338 P CA -0.129 62.962 63.100 -0.016 0.000 0.763 338 P CB 0.621 32.364 31.700 0.073 0.000 0.810 339 R N 2.437 122.884 120.500 -0.088 0.000 2.127 339 R HA -0.149 4.193 4.340 0.003 0.000 0.238 339 R C 1.785 177.837 176.300 -0.415 0.000 1.134 339 R CA 2.263 58.238 56.100 -0.208 0.000 0.975 339 R CB -0.473 29.722 30.300 -0.174 0.000 0.865 339 R HN 0.610 nan 8.270 nan 0.000 0.447 340 S N -0.443 115.131 115.700 -0.211 0.000 2.481 340 S HA -0.121 4.351 4.470 0.003 0.000 0.231 340 S C 1.655 176.240 174.600 -0.026 0.000 0.996 340 S CA 0.443 58.565 58.200 -0.130 0.000 0.942 340 S CB -0.431 62.812 63.200 0.072 0.000 0.768 340 S HN 0.351 nan 8.310 nan 0.000 0.520 341 F N 2.776 122.580 119.950 -0.243 0.000 2.026 341 F HA 0.016 4.544 4.527 0.002 0.000 0.296 341 F C 1.937 177.578 175.800 -0.265 0.000 1.133 341 F CA 1.189 58.859 58.000 -0.551 0.000 1.188 341 F CB -0.650 37.999 39.000 -0.585 0.000 0.968 341 F HN 0.140 nan 8.300 nan 0.000 0.476 342 I N -0.208 120.180 120.570 -0.302 0.000 2.194 342 I HA -0.402 3.770 4.170 0.003 0.000 0.246 342 I C 2.498 178.612 176.117 -0.005 0.000 1.093 342 I CA 1.919 63.092 61.300 -0.210 0.000 1.355 342 I CB -0.851 37.136 38.000 -0.021 0.000 1.046 342 I HN 0.315 nan 8.210 nan 0.000 0.413 343 H N 0.261 119.280 119.070 -0.086 0.000 2.290 343 H HA -0.187 4.370 4.556 0.003 0.000 0.298 343 H C 1.809 177.129 175.328 -0.013 0.000 1.087 343 H CA 1.252 57.278 56.048 -0.036 0.000 1.291 343 H CB -0.027 29.726 29.762 -0.014 0.000 1.369 343 H HN 0.355 nan 8.280 nan 0.000 0.492 344 D N 0.428 120.891 120.400 0.105 0.000 2.144 344 D HA -0.135 4.507 4.640 0.003 0.000 0.200 344 D C 1.961 178.276 176.300 0.024 0.000 0.978 344 D CA 0.622 54.691 54.000 0.116 0.000 0.833 344 D CB -0.408 40.512 40.800 0.199 0.000 0.961 344 D HN 0.228 nan 8.370 nan 0.000 0.470 345 F N 1.536 121.259 119.950 -0.379 0.000 2.102 345 F HA -0.121 4.407 4.527 0.002 0.000 0.298 345 F C 2.164 177.867 175.800 -0.162 0.000 1.105 345 F CA 1.097 58.842 58.000 -0.426 0.000 1.239 345 F CB -0.300 38.222 39.000 -0.797 0.000 0.991 345 F HN -0.138 nan 8.300 nan 0.000 0.474 346 L N -0.744 120.455 121.223 -0.039 0.000 2.093 346 L HA -0.223 4.118 4.340 0.003 0.000 0.208 346 L C 2.466 179.330 176.870 -0.010 0.000 1.085 346 L CA 1.557 56.374 54.840 -0.038 0.000 0.755 346 L CB -0.936 41.160 42.059 0.061 0.000 0.904 346 L HN 0.228 nan 8.230 nan 0.000 0.435 347 H N 0.334 119.380 119.070 -0.040 0.000 2.387 347 H HA -0.140 4.417 4.556 0.003 0.000 0.299 347 H C 2.144 177.508 175.328 0.061 0.000 1.090 347 H CA 1.638 57.694 56.048 0.014 0.000 1.332 347 H CB 0.025 29.814 29.762 0.044 0.000 1.386 347 H HN 0.197 nan 8.280 nan 0.000 0.516 348 I N -0.763 119.768 120.570 -0.065 0.000 2.179 348 I HA -0.272 3.900 4.170 0.003 0.000 0.242 348 I C 2.245 178.252 176.117 -0.185 0.000 1.088 348 I CA 1.157 62.391 61.300 -0.111 0.000 1.357 348 I CB -0.262 37.676 38.000 -0.103 0.000 1.051 348 I HN 0.162 nan 8.210 nan 0.000 0.409 349 V N 0.117 119.887 119.914 -0.240 0.000 2.332 349 V HA -0.344 3.777 4.120 0.003 0.000 0.248 349 V C 2.269 178.290 176.094 -0.121 0.000 1.055 349 V CA 2.080 64.261 62.300 -0.197 0.000 1.038 349 V CB -0.805 30.892 31.823 -0.210 0.000 0.651 349 V HN 0.412 nan 8.190 nan 0.000 0.450 350 Y N 1.736 121.899 120.300 -0.228 0.000 2.181 350 Y HA -0.286 4.266 4.550 0.003 0.000 0.288 350 Y C 2.887 178.624 175.900 -0.272 0.000 1.146 350 Y CA 2.206 60.164 58.100 -0.237 0.000 1.164 350 Y CB -0.356 37.966 38.460 -0.229 0.000 0.982 350 Y HN 0.459 nan 8.280 nan 0.000 0.515 351 T N -2.043 112.453 114.554 -0.097 0.000 2.915 351 T HA -0.145 4.207 4.350 0.003 0.000 0.269 351 T C 1.816 176.394 174.700 -0.204 0.000 1.071 351 T CA 1.364 63.434 62.100 -0.050 0.000 1.132 351 T CB -0.220 68.472 68.868 -0.292 0.000 0.878 351 T HN 0.148 nan 8.240 nan 0.000 0.479 352 R N 1.372 121.739 120.500 -0.222 0.000 2.100 352 R HA 0.188 4.529 4.340 0.003 0.000 0.220 352 R C 2.894 179.087 176.300 -0.178 0.000 1.091 352 R CA 1.390 57.368 56.100 -0.202 0.000 0.986 352 R CB -0.174 30.026 30.300 -0.167 0.000 0.888 352 R HN 0.668 nan 8.270 nan 0.000 0.444 353 S N -1.221 114.355 115.700 -0.206 0.000 2.527 353 S HA 0.162 4.633 4.470 0.003 0.000 0.227 353 S C 1.578 176.011 174.600 -0.278 0.000 1.059 353 S CA -0.084 57.993 58.200 -0.204 0.000 0.919 353 S CB 0.267 63.365 63.200 -0.169 0.000 0.805 353 S HN -0.018 nan 8.310 nan 0.000 0.500 354 I N 1.888 122.180 120.570 -0.462 0.000 2.512 354 I HA 0.117 4.288 4.170 0.003 0.000 0.247 354 I C 2.576 178.417 176.117 -0.459 0.000 1.094 354 I CA 0.933 61.863 61.300 -0.616 0.000 1.427 354 I CB -1.786 35.459 38.000 -1.258 0.000 1.149 354 I HN 0.283 nan 8.210 nan 0.000 0.438 355 H N 1.629 120.433 119.070 -0.442 0.000 2.292 355 H HA -0.150 4.408 4.556 0.003 0.000 0.292 355 H C -0.341 174.904 175.328 -0.139 0.000 1.100 355 H CA 2.233 58.165 56.048 -0.193 0.000 1.238 355 H CB -1.890 27.806 29.762 -0.110 0.000 1.355 355 H HN 0.208 nan 8.280 nan 0.000 0.484 356 P HA -0.120 nan 4.420 nan 0.000 0.217 356 P C 0.761 178.034 177.300 -0.046 0.000 1.148 356 P CA 1.746 64.822 63.100 -0.040 0.000 0.828 356 P CB -0.021 31.636 31.700 -0.072 0.000 0.783 357 Q N -2.165 117.585 119.800 -0.082 0.000 2.157 357 Q HA 0.361 4.703 4.340 0.003 0.000 0.229 357 Q C 1.552 177.486 176.000 -0.110 0.000 0.827 357 Q CA -0.174 55.577 55.803 -0.086 0.000 1.055 357 Q CB 0.267 28.945 28.738 -0.100 0.000 1.157 357 Q HN 0.085 nan 8.270 nan 0.000 0.482 358 A N 1.456 124.224 122.820 -0.087 0.000 1.997 358 A HA -0.251 4.071 4.320 0.003 0.000 0.221 358 A C 1.687 179.217 177.584 -0.090 0.000 1.172 358 A CA 1.541 53.527 52.037 -0.085 0.000 0.645 358 A CB -0.274 18.743 19.000 0.029 0.000 0.813 358 A HN 0.345 nan 8.150 nan 0.000 0.454 359 N N -0.015 118.644 118.700 -0.069 0.000 2.381 359 N HA -0.099 4.642 4.740 0.003 0.000 0.182 359 N C 1.297 176.664 175.510 -0.238 0.000 1.025 359 N CA 1.130 54.126 53.050 -0.089 0.000 0.888 359 N CB -0.251 38.218 38.487 -0.030 0.000 0.965 359 N HN 0.609 nan 8.380 nan 0.000 0.438 360 K N 0.491 120.736 120.400 -0.259 0.000 2.365 360 K HA 0.090 4.411 4.320 0.003 0.000 0.199 360 K C 1.519 177.827 176.600 -0.487 0.000 1.045 360 K CA 0.360 56.391 56.287 -0.426 0.000 0.962 360 K CB 0.109 32.509 32.500 -0.167 0.000 0.759 360 K HN 0.179 nan 8.250 nan 0.000 0.469 361 L N 0.720 121.737 121.223 -0.343 0.000 2.558 361 L HA -0.009 4.333 4.340 0.003 0.000 0.225 361 L C 0.845 177.606 176.870 -0.181 0.000 1.128 361 L CA 0.554 55.205 54.840 -0.314 0.000 0.868 361 L CB 0.120 41.899 42.059 -0.467 0.000 1.006 361 L HN -0.008 nan 8.230 nan 0.000 0.454 362 K N -0.797 119.479 120.400 -0.207 0.000 2.861 362 K HA 0.266 4.588 4.320 0.003 0.000 0.210 362 K C -0.322 176.262 176.600 -0.026 0.000 1.112 362 K CA -0.276 55.974 56.287 -0.062 0.000 1.076 362 K CB 0.349 32.848 32.500 -0.003 0.000 0.853 362 K HN 0.129 nan 8.250 nan 0.000 0.463 363 H N 0.286 119.392 119.070 0.061 0.000 2.597 363 H HA 0.005 4.562 4.556 0.003 0.000 0.370 363 H C -0.073 175.328 175.328 0.122 0.000 1.281 363 H CA -0.439 55.662 56.048 0.088 0.000 1.422 363 H CB 0.266 30.074 29.762 0.077 0.000 1.524 363 H HN 0.126 nan 8.280 nan 0.000 0.607 364 Y N 1.731 122.137 120.300 0.177 0.000 2.881 364 Y HA -0.098 4.453 4.550 0.003 0.000 0.335 364 Y C -0.192 175.778 175.900 0.116 0.000 1.263 364 Y CA 0.354 58.518 58.100 0.107 0.000 1.572 364 Y CB 0.178 38.675 38.460 0.062 0.000 1.237 364 Y HN 0.194 nan 8.280 nan 0.000 0.568 365 K N 6.588 126.707 120.400 -0.468 0.000 2.367 365 K HA 0.417 4.738 4.320 0.003 0.000 0.263 365 K C 0.396 176.691 176.600 -0.510 0.000 1.000 365 K CA 0.175 56.313 56.287 -0.248 0.000 0.891 365 K CB 1.556 34.021 32.500 -0.059 0.000 1.117 365 K HN 0.804 nan 8.250 nan 0.000 0.443 366 A N 3.322 126.046 122.820 -0.159 0.000 1.968 366 A HA 0.065 4.387 4.320 0.003 0.000 0.217 366 A C 0.090 177.412 177.584 -0.437 0.000 1.169 366 A CA 1.057 52.976 52.037 -0.196 0.000 0.638 366 A CB -0.108 18.927 19.000 0.058 0.000 0.812 366 A HN 0.510 nan 8.150 nan 0.000 0.446 367 F N -1.158 118.818 119.950 0.044 0.000 2.520 367 F HA 0.343 4.872 4.527 0.003 0.000 0.322 367 F C 1.533 177.296 175.800 -0.061 0.000 1.103 367 F CA -0.246 57.758 58.000 0.006 0.000 0.926 367 F CB 1.794 40.822 39.000 0.046 0.000 1.154 367 F HN 0.063 nan 8.300 nan 0.000 0.453 368 S N 0.460 116.193 115.700 0.055 0.000 2.442 368 S HA -0.201 4.271 4.470 0.003 0.000 0.236 368 S C 1.524 176.097 174.600 -0.045 0.000 1.007 368 S CA 1.367 59.563 58.200 -0.007 0.000 0.965 368 S CB -0.380 62.802 63.200 -0.030 0.000 0.773 368 S HN 0.681 nan 8.310 nan 0.000 0.504 369 N N 1.422 120.010 118.700 -0.187 0.000 2.192 369 N HA -0.086 4.655 4.740 0.003 0.000 0.188 369 N C 0.507 175.672 175.510 -0.575 0.000 1.013 369 N CA 1.392 54.139 53.050 -0.505 0.000 0.863 369 N CB -0.526 37.360 38.487 -1.002 0.000 0.990 369 N HN 0.668 nan 8.380 nan 0.000 0.430 370 Y N -0.434 119.919 120.300 0.089 0.000 2.524 370 Y HA 0.310 4.861 4.550 0.003 0.000 0.266 370 Y C 0.367 176.346 175.900 0.132 0.000 1.180 370 Y CA -0.596 57.562 58.100 0.098 0.000 1.244 370 Y CB -0.063 38.436 38.460 0.065 0.000 1.125 370 Y HN -0.284 nan 8.280 nan 0.000 0.524 371 V N 1.452 121.466 119.914 0.167 0.000 2.521 371 V HA -0.127 3.994 4.120 0.003 0.000 0.286 371 V C -0.112 176.104 176.094 0.203 0.000 1.034 371 V CA -0.689 61.703 62.300 0.154 0.000 1.045 371 V CB -0.215 31.647 31.823 0.065 0.000 0.974 371 V HN 0.209 nan 8.190 nan 0.000 0.480 372 Y N 4.495 124.857 120.300 0.103 0.000 2.465 372 Y HA 0.523 5.075 4.550 0.003 0.000 0.331 372 Y C 0.606 176.587 175.900 0.136 0.000 1.102 372 Y CA 0.132 58.304 58.100 0.120 0.000 1.358 372 Y CB 0.745 39.264 38.460 0.100 0.000 1.213 372 Y HN 0.679 nan 8.280 nan 0.000 0.525 373 G N 5.341 113.899 108.800 -0.403 0.000 2.638 373 G HA2 0.487 4.449 3.960 0.003 0.000 0.302 373 G HA3 0.487 4.449 3.960 0.003 0.000 0.302 373 G C -1.734 172.995 174.900 -0.285 0.000 1.365 373 G CA -0.900 44.111 45.100 -0.148 0.000 0.987 373 G HN 0.599 nan 8.290 nan 0.000 0.495 374 E N 0.684 120.811 120.200 -0.122 0.000 2.199 374 E HA 0.397 4.748 4.350 0.003 0.000 0.269 374 E C -0.451 176.078 176.600 -0.118 0.000 0.899 374 E CA -0.623 55.687 56.400 -0.149 0.000 0.772 374 E CB 2.462 32.078 29.700 -0.140 0.000 1.155 374 E HN 0.266 nan 8.360 nan 0.000 0.408 375 L N 3.831 125.027 121.223 -0.045 0.000 2.276 375 L HA 0.280 4.622 4.340 0.003 0.000 0.286 375 L C -0.440 176.380 176.870 -0.083 0.000 1.061 375 L CA -0.874 53.944 54.840 -0.036 0.000 0.807 375 L CB 0.281 42.420 42.059 0.133 0.000 1.177 375 L HN 0.290 nan 8.230 nan 0.000 0.429 376 L N 5.707 126.848 121.223 -0.135 0.000 2.439 376 L HA 0.271 4.613 4.340 0.003 0.000 0.261 376 L C -1.208 175.536 176.870 -0.209 0.000 1.153 376 L CA -1.789 52.944 54.840 -0.178 0.000 0.808 376 L CB 0.136 42.073 42.059 -0.203 0.000 1.126 376 L HN 0.272 nan 8.230 nan 0.000 0.460 377 P HA -0.179 nan 4.420 nan 0.000 0.215 377 P C 1.156 178.100 177.300 -0.593 0.000 1.163 377 P CA 1.395 64.156 63.100 -0.565 0.000 0.894 377 P CB 0.235 31.467 31.700 -0.780 0.000 0.791 378 N N -1.768 116.702 118.700 -0.383 0.000 2.166 378 N HA -0.151 4.591 4.740 0.003 0.000 0.186 378 N C 1.585 177.039 175.510 -0.093 0.000 1.019 378 N CA 0.899 53.887 53.050 -0.103 0.000 0.856 378 N CB -0.744 37.748 38.487 0.007 0.000 0.993 378 N HN 0.098 nan 8.380 nan 0.000 0.426 379 F N 1.995 121.774 119.950 -0.285 0.000 2.113 379 F HA -0.086 4.442 4.527 0.003 0.000 0.297 379 F C 1.989 177.546 175.800 -0.406 0.000 1.103 379 F CA 0.772 58.571 58.000 -0.335 0.000 1.248 379 F CB -0.456 38.322 39.000 -0.369 0.000 0.999 379 F HN -0.115 nan 8.300 nan 0.000 0.475 380 L N -0.057 120.795 121.223 -0.619 0.000 2.012 380 L HA -0.210 4.131 4.340 0.003 0.000 0.210 380 L C 2.626 178.899 176.870 -0.995 0.000 1.073 380 L CA 1.875 56.122 54.840 -0.989 0.000 0.748 380 L CB -1.942 39.617 42.059 -0.833 0.000 0.891 380 L HN 0.163 nan 8.230 nan 0.000 0.431 381 S N -0.344 115.053 115.700 -0.504 0.000 2.370 381 S HA -0.177 4.294 4.470 0.003 0.000 0.226 381 S C 1.563 176.036 174.600 -0.211 0.000 1.033 381 S CA 1.284 59.348 58.200 -0.228 0.000 1.011 381 S CB -0.167 63.061 63.200 0.047 0.000 0.852 381 S HN 0.463 nan 8.310 nan 0.000 0.457 382 D N 1.040 121.293 120.400 -0.246 0.000 2.084 382 D HA -0.095 4.546 4.640 0.003 0.000 0.194 382 D C 2.283 178.436 176.300 -0.245 0.000 0.990 382 D CA 1.584 55.470 54.000 -0.190 0.000 0.826 382 D CB -0.782 39.931 40.800 -0.145 0.000 0.971 382 D HN 0.436 nan 8.370 nan 0.000 0.453 383 V N -1.150 118.481 119.914 -0.472 0.000 2.515 383 V HA -0.221 3.901 4.120 0.003 0.000 0.250 383 V C 2.164 178.216 176.094 -0.071 0.000 1.058 383 V CA 1.253 63.329 62.300 -0.374 0.000 1.064 383 V CB -1.348 30.050 31.823 -0.709 0.000 0.675 383 V HN 0.267 nan 8.190 nan 0.000 0.461 384 Y N 0.513 120.694 120.300 -0.199 0.000 2.242 384 Y HA -0.222 4.330 4.550 0.003 0.000 0.291 384 Y C 3.003 178.854 175.900 -0.082 0.000 1.137 384 Y CA 1.604 59.631 58.100 -0.122 0.000 1.181 384 Y CB -0.075 38.295 38.460 -0.151 0.000 0.989 384 Y HN 0.338 nan 8.280 nan 0.000 0.527 385 Q N 0.738 120.583 119.800 0.075 0.000 2.046 385 Q HA -0.234 4.108 4.340 0.003 0.000 0.200 385 Q C 2.025 178.034 176.000 0.015 0.000 0.975 385 Q CA 1.421 57.243 55.803 0.032 0.000 0.836 385 Q CB -0.069 28.672 28.738 0.005 0.000 0.896 385 Q HN 0.535 nan 8.270 nan 0.000 0.428 386 Q N -0.856 118.936 119.800 -0.013 0.000 2.234 386 Q HA -0.172 4.170 4.340 0.003 0.000 0.206 386 Q C 1.842 177.855 176.000 0.022 0.000 0.980 386 Q CA 1.322 57.113 55.803 -0.020 0.000 0.869 386 Q CB 0.044 28.732 28.738 -0.083 0.000 0.912 386 Q HN 0.457 nan 8.270 nan 0.000 0.436 387 C N -0.090 119.237 119.300 0.046 0.000 2.791 387 C HA 0.116 4.577 4.460 0.003 0.000 0.270 387 C C 0.268 175.283 174.990 0.042 0.000 1.257 387 C CA -0.456 58.597 59.018 0.060 0.000 1.699 387 C CB -0.518 27.275 27.740 0.089 0.000 1.904 387 C HN 0.516 nan 8.230 nan 0.000 0.603 388 Q N -0.375 119.445 119.800 0.034 0.000 2.475 388 Q HA -0.193 4.149 4.340 0.003 0.000 0.280 388 Q C -0.072 175.931 176.000 0.006 0.000 1.234 388 Q CA 0.483 56.298 55.803 0.020 0.000 0.873 388 Q CB -1.713 27.036 28.738 0.018 0.000 1.256 388 Q HN 0.716 nan 8.270 nan 0.000 0.475 389 L N 1.069 122.290 121.223 -0.003 0.000 2.559 389 L HA 0.052 4.394 4.340 0.003 0.000 0.274 389 L C 0.779 177.614 176.870 -0.059 0.000 1.205 389 L CA 1.093 55.898 54.840 -0.059 0.000 0.907 389 L CB 0.165 42.119 42.059 -0.175 0.000 1.153 389 L HN 0.337 nan 8.230 nan 0.000 0.490 390 K N 4.128 124.493 120.400 -0.059 0.000 2.399 390 K HA 0.407 4.729 4.320 0.003 0.000 0.260 390 K C -1.032 175.524 176.600 -0.072 0.000 1.049 390 K CA -1.171 55.088 56.287 -0.047 0.000 0.890 390 K CB 1.384 33.873 32.500 -0.017 0.000 1.430 390 K HN 0.241 nan 8.250 nan 0.000 0.459 391 K N -0.172 120.198 120.400 -0.051 0.000 2.524 391 K HA 0.046 4.368 4.320 0.003 0.000 0.279 391 K C 0.666 177.229 176.600 -0.061 0.000 0.993 391 K CA 1.828 58.072 56.287 -0.072 0.000 1.030 391 K CB -0.228 32.274 32.500 0.003 0.000 0.891 391 K HN 0.854 nan 8.250 nan 0.000 0.488 392 G N 2.760 111.512 108.800 -0.080 0.000 2.205 392 G HA2 -0.229 3.733 3.960 0.003 0.000 0.261 392 G HA3 -0.229 3.733 3.960 0.003 0.000 0.261 392 G C -0.170 174.699 174.900 -0.052 0.000 0.980 392 G CA 0.371 45.438 45.100 -0.056 0.000 0.632 392 G HN 0.719 nan 8.290 nan 0.000 0.533 393 D N 0.431 120.795 120.400 -0.060 0.000 2.377 393 D HA 0.577 5.218 4.640 0.003 0.000 0.245 393 D C 0.446 176.723 176.300 -0.037 0.000 1.196 393 D CA 0.556 54.530 54.000 -0.043 0.000 0.962 393 D CB 0.776 41.552 40.800 -0.040 0.000 1.127 393 D HN 0.052 nan 8.370 nan 0.000 0.471 394 T N 0.878 115.420 114.554 -0.020 0.000 2.792 394 T HA 0.419 4.771 4.350 0.003 0.000 0.280 394 T C -0.823 173.898 174.700 0.036 0.000 0.990 394 T CA -0.493 61.603 62.100 -0.008 0.000 0.960 394 T CB 0.390 69.232 68.868 -0.042 0.000 0.939 394 T HN 0.185 nan 8.240 nan 0.000 0.439 395 F N 4.339 124.229 119.950 -0.100 0.000 2.495 395 F HA 0.784 5.312 4.527 0.002 0.000 0.327 395 F C -0.712 175.073 175.800 -0.024 0.000 1.103 395 F CA -1.183 56.754 58.000 -0.105 0.000 0.949 395 F CB 1.401 40.280 39.000 -0.202 0.000 1.142 395 F HN 0.468 nan 8.300 nan 0.000 0.457 396 M N 5.636 124.717 119.600 -0.864 0.000 2.393 396 M HA 0.349 4.830 4.480 0.003 0.000 0.299 396 M C -2.279 173.572 176.300 -0.748 0.000 1.103 396 M CA -0.548 54.452 55.300 -0.499 0.000 0.910 396 M CB 1.715 34.218 32.600 -0.161 0.000 1.659 396 M HN 0.701 nan 8.290 nan 0.000 0.445 397 D N 5.049 125.258 120.400 -0.319 0.000 2.471 397 D HA 0.371 5.012 4.640 0.003 0.000 0.245 397 D C -1.416 174.894 176.300 0.016 0.000 1.116 397 D CA -0.214 53.711 54.000 -0.126 0.000 0.853 397 D CB 1.068 41.948 40.800 0.134 0.000 1.123 397 D HN 0.643 nan 8.370 nan 0.000 0.540 398 L N 3.700 124.909 121.223 -0.024 0.000 2.342 398 L HA 0.492 4.833 4.340 0.003 0.000 0.285 398 L C 1.181 178.209 176.870 0.264 0.000 1.095 398 L CA -0.276 54.535 54.840 -0.048 0.000 0.843 398 L CB 0.904 42.667 42.059 -0.494 0.000 1.201 398 L HN 0.776 nan 8.230 nan 0.000 0.445 399 G N 1.851 110.956 108.800 0.508 0.000 2.638 399 G HA2 -0.231 3.731 3.960 0.003 0.000 0.269 399 G HA3 -0.231 3.731 3.960 0.003 0.000 0.269 399 G C 0.598 175.703 174.900 0.343 0.000 1.141 399 G CA 0.119 45.534 45.100 0.526 0.000 1.081 399 G HN 0.759 nan 8.290 nan 0.000 0.527 400 S N -0.392 115.478 115.700 0.284 0.000 2.603 400 S HA 0.388 4.859 4.470 0.003 0.000 0.229 400 S C 2.482 177.240 174.600 0.262 0.000 0.972 400 S CA 1.068 59.426 58.200 0.264 0.000 0.935 400 S CB 0.113 63.482 63.200 0.281 0.000 0.769 400 S HN 2.549 nan 8.310 nan 0.000 0.536 401 G N 1.833 110.804 108.800 0.286 0.000 2.634 401 G HA2 -0.403 3.558 3.960 0.003 0.000 0.318 401 G HA3 -0.403 3.558 3.960 0.003 0.000 0.318 401 G C 0.749 175.746 174.900 0.161 0.000 1.207 401 G CA 1.584 46.911 45.100 0.378 0.000 0.987 401 G HN 1.473 nan 8.290 nan 0.000 0.547 402 V N -1.487 118.529 119.914 0.171 0.000 3.376 402 V HA 0.637 4.759 4.120 0.003 0.000 0.313 402 V C 1.791 177.865 176.094 -0.033 0.000 1.393 402 V CA 1.195 63.483 62.300 -0.019 0.000 1.125 402 V CB -0.253 31.544 31.823 -0.044 0.000 1.037 402 V HN 2.875 nan 8.190 nan 0.000 0.440 403 G N 1.362 110.209 108.800 0.078 0.000 2.157 403 G HA2 -0.324 3.638 3.960 0.003 0.000 0.248 403 G HA3 -0.324 3.638 3.960 0.003 0.000 0.248 403 G C 0.622 175.686 174.900 0.273 0.000 0.979 403 G CA 0.494 45.724 45.100 0.216 0.000 0.650 403 G HN 0.494 nan 8.290 nan 0.000 0.529 404 N N 0.249 119.086 118.700 0.227 0.000 2.061 404 N HA -0.165 4.577 4.740 0.003 0.000 0.193 404 N C 2.211 177.820 175.510 0.166 0.000 1.030 404 N CA 1.945 55.108 53.050 0.188 0.000 0.856 404 N CB -0.770 37.809 38.487 0.153 0.000 1.023 404 N HN 0.615 nan 8.380 nan 0.000 0.424 405 C N 0.183 119.606 119.300 0.205 0.000 2.440 405 C HA 0.047 4.509 4.460 0.003 0.000 0.278 405 C C 2.935 178.050 174.990 0.208 0.000 1.295 405 C CA -0.027 59.132 59.018 0.235 0.000 1.738 405 C CB -0.939 27.007 27.740 0.344 0.000 1.987 405 C HN 0.210 nan 8.230 nan 0.000 0.492 406 V N 1.945 122.026 119.914 0.279 0.000 2.270 406 V HA -0.179 3.942 4.120 0.003 0.000 0.245 406 V C 2.643 178.763 176.094 0.044 0.000 1.043 406 V CA 2.413 64.827 62.300 0.190 0.000 1.014 406 V CB -0.901 31.026 31.823 0.173 0.000 0.645 406 V HN 0.555 nan 8.190 nan 0.000 0.447 407 V N -1.375 118.627 119.914 0.145 0.000 2.515 407 V HA -0.295 3.827 4.120 0.003 0.000 0.250 407 V C 2.194 178.329 176.094 0.069 0.000 1.058 407 V CA 2.315 64.691 62.300 0.127 0.000 1.064 407 V CB -0.885 31.065 31.823 0.212 0.000 0.675 407 V HN 0.595 nan 8.190 nan 0.000 0.461 408 Q N 0.502 120.343 119.800 0.069 0.000 2.123 408 Q HA -0.061 4.280 4.340 0.003 0.000 0.199 408 Q C 2.283 178.306 176.000 0.037 0.000 0.966 408 Q CA 1.675 57.525 55.803 0.078 0.000 0.845 408 Q CB -0.329 28.458 28.738 0.082 0.000 0.907 408 Q HN 0.745 nan 8.270 nan 0.000 0.439 409 A N 0.738 123.469 122.820 -0.148 0.000 1.902 409 A HA -0.132 4.190 4.320 0.003 0.000 0.217 409 A C 2.247 179.608 177.584 -0.373 0.000 1.181 409 A CA 1.649 53.334 52.037 -0.586 0.000 0.623 409 A CB -0.929 17.166 19.000 -1.507 0.000 0.818 409 A HN 0.533 nan 8.150 nan 0.000 0.443 410 A N -0.352 122.321 122.820 -0.245 0.000 1.858 410 A HA -0.032 4.290 4.320 0.003 0.000 0.216 410 A C 2.210 179.694 177.584 -0.166 0.000 1.190 410 A CA 1.503 53.422 52.037 -0.196 0.000 0.617 410 A CB -0.623 18.316 19.000 -0.102 0.000 0.827 410 A HN 0.457 nan 8.150 nan 0.000 0.443 411 L N -0.516 120.682 121.223 -0.042 0.000 2.056 411 L HA -0.187 4.155 4.340 0.003 0.000 0.207 411 L C 2.729 179.660 176.870 0.101 0.000 1.078 411 L CA 1.917 56.784 54.840 0.045 0.000 0.749 411 L CB -0.419 41.677 42.059 0.061 0.000 0.901 411 L HN 0.777 nan 8.230 nan 0.000 0.433 412 E N -1.344 118.890 120.200 0.056 0.000 2.385 412 E HA -0.097 4.255 4.350 0.003 0.000 0.194 412 E C 1.679 178.334 176.600 0.090 0.000 1.013 412 E CA 0.778 57.236 56.400 0.097 0.000 0.866 412 E CB 0.121 29.879 29.700 0.097 0.000 0.832 412 E HN 0.453 nan 8.360 nan 0.000 0.500 413 C N 0.084 119.349 119.300 -0.059 0.000 3.392 413 C HA 0.491 4.953 4.460 0.003 0.000 0.301 413 C C 1.347 176.130 174.990 -0.344 0.000 1.354 413 C CA -0.088 58.859 59.018 -0.119 0.000 1.732 413 C CB -0.021 27.610 27.740 -0.182 0.000 2.269 413 C HN 0.634 nan 8.230 nan 0.000 0.673 414 G N 1.415 109.753 108.800 -0.769 0.000 2.295 414 G HA2 -0.259 3.703 3.960 0.003 0.000 0.287 414 G HA3 -0.259 3.703 3.960 0.003 0.000 0.287 414 G C 0.039 174.607 174.900 -0.553 0.000 1.055 414 G CA 0.172 44.509 45.100 -1.271 0.000 0.922 414 G HN 0.599 nan 8.290 nan 0.000 0.503 415 C N -0.323 118.757 119.300 -0.367 0.000 2.679 415 C HA 0.464 4.925 4.460 0.003 0.000 0.417 415 C C 2.411 177.299 174.990 -0.169 0.000 1.302 415 C CA 0.384 59.274 59.018 -0.215 0.000 1.973 415 C CB 0.493 28.135 27.740 -0.163 0.000 2.715 415 C HN 1.075 nan 8.230 nan 0.000 0.628 416 A N 1.714 124.469 122.820 -0.110 0.000 2.015 416 A HA 0.158 4.480 4.320 0.003 0.000 0.219 416 A C 0.489 178.035 177.584 -0.063 0.000 1.163 416 A CA 1.432 53.421 52.037 -0.079 0.000 0.646 416 A CB -0.143 18.824 19.000 -0.055 0.000 0.806 416 A HN 0.804 nan 8.150 nan 0.000 0.448 417 L N -1.232 119.959 121.223 -0.053 0.000 2.543 417 L HA 0.531 4.873 4.340 0.003 0.000 0.265 417 L C -1.369 175.508 176.870 0.010 0.000 0.945 417 L CA -0.000 54.823 54.840 -0.028 0.000 0.869 417 L CB 2.151 44.197 42.059 -0.022 0.000 1.294 417 L HN -0.099 nan 8.230 nan 0.000 0.405 418 S N 4.997 120.698 115.700 0.000 0.000 2.530 418 S HA 0.671 5.143 4.470 0.003 0.000 0.322 418 S C -1.097 173.507 174.600 0.006 0.000 1.085 418 S CA -0.280 57.963 58.200 0.072 0.000 1.096 418 S CB 0.762 63.938 63.200 -0.039 0.000 0.988 418 S HN 0.480 nan 8.310 nan 0.000 0.466 419 F N 2.212 122.110 119.950 -0.087 0.000 2.532 419 F HA 0.805 5.333 4.527 0.002 0.000 0.321 419 F C 0.124 175.839 175.800 -0.142 0.000 1.089 419 F CA -0.214 57.662 58.000 -0.208 0.000 0.926 419 F CB 1.535 40.447 39.000 -0.146 0.000 1.168 419 F HN 0.614 nan 8.300 nan 0.000 0.459 420 G N 2.730 110.872 108.800 -1.097 0.000 2.667 420 G HA2 0.523 4.484 3.960 0.003 0.000 0.298 420 G HA3 0.523 4.484 3.960 0.003 0.000 0.298 420 G C -2.263 172.286 174.900 -0.586 0.000 1.377 420 G CA -0.764 44.047 45.100 -0.482 0.000 0.964 420 G HN 0.913 nan 8.290 nan 0.000 0.493 421 C N 1.531 120.758 119.300 -0.122 0.000 2.441 421 C HA 0.871 5.333 4.460 0.003 0.000 0.318 421 C C -0.698 174.414 174.990 0.203 0.000 1.222 421 C CA -0.516 58.544 59.018 0.071 0.000 1.474 421 C CB 1.052 28.973 27.740 0.302 0.000 2.125 421 C HN 0.897 nan 8.230 nan 0.000 0.479 422 E N 3.920 124.200 120.200 0.133 0.000 2.292 422 E HA 0.423 4.775 4.350 0.003 0.000 0.272 422 E C -0.395 176.233 176.600 0.048 0.000 0.881 422 E CA -0.519 55.954 56.400 0.121 0.000 0.754 422 E CB 1.494 31.245 29.700 0.084 0.000 1.201 422 E HN 0.681 nan 8.360 nan 0.000 0.425 423 I N 2.642 123.227 120.570 0.025 0.000 2.867 423 I HA 0.128 4.300 4.170 0.003 0.000 0.265 423 I C 0.111 176.188 176.117 -0.066 0.000 1.162 423 I CA 0.097 61.369 61.300 -0.047 0.000 1.471 423 I CB 0.281 38.214 38.000 -0.111 0.000 1.123 423 I HN 0.522 nan 8.210 nan 0.000 0.440 424 M N 1.434 121.017 119.600 -0.029 0.000 2.248 424 M HA -0.040 4.442 4.480 0.003 0.000 0.345 424 M C 0.813 177.083 176.300 -0.049 0.000 1.243 424 M CA 0.571 55.844 55.300 -0.045 0.000 1.090 424 M CB 0.126 32.733 32.600 0.010 0.000 1.683 424 M HN 0.057 nan 8.290 nan 0.000 0.450 425 D N 1.750 122.119 120.400 -0.051 0.000 2.097 425 D HA -0.146 4.496 4.640 0.003 0.000 0.195 425 D C 1.276 177.547 176.300 -0.048 0.000 0.989 425 D CA 1.439 55.412 54.000 -0.045 0.000 0.827 425 D CB 0.199 40.978 40.800 -0.036 0.000 0.966 425 D HN 0.547 nan 8.370 nan 0.000 0.456 426 D N 0.155 120.532 120.400 -0.038 0.000 2.097 426 D HA -0.095 4.546 4.640 0.003 0.000 0.197 426 D C 1.988 178.217 176.300 -0.119 0.000 0.984 426 D CA 1.212 55.174 54.000 -0.063 0.000 0.826 426 D CB -0.192 40.578 40.800 -0.050 0.000 0.973 426 D HN 0.127 nan 8.370 nan 0.000 0.460 427 A N 0.868 123.610 122.820 -0.131 0.000 1.940 427 A HA -0.170 4.152 4.320 0.003 0.000 0.219 427 A C 2.476 179.972 177.584 -0.147 0.000 1.176 427 A CA 1.816 53.753 52.037 -0.167 0.000 0.631 427 A CB -0.475 18.457 19.000 -0.113 0.000 0.814 427 A HN 0.137 nan 8.150 nan 0.000 0.446 428 S N -0.054 115.577 115.700 -0.116 0.000 2.383 428 S HA -0.118 4.353 4.470 0.003 0.000 0.227 428 S C 1.591 176.108 174.600 -0.139 0.000 1.026 428 S CA 1.190 59.310 58.200 -0.133 0.000 0.981 428 S CB -0.355 62.792 63.200 -0.088 0.000 0.818 428 S HN 0.608 nan 8.310 nan 0.000 0.472 429 D N 1.634 121.969 120.400 -0.109 0.000 2.117 429 D HA -0.024 4.618 4.640 0.003 0.000 0.197 429 D C 1.890 178.119 176.300 -0.118 0.000 0.987 429 D CA 0.792 54.736 54.000 -0.095 0.000 0.829 429 D CB -0.320 40.436 40.800 -0.074 0.000 0.961 429 D HN 0.306 nan 8.370 nan 0.000 0.460 430 L N 0.729 121.865 121.223 -0.146 0.000 2.141 430 L HA -0.131 4.210 4.340 0.003 0.000 0.209 430 L C 2.481 179.244 176.870 -0.179 0.000 1.094 430 L CA 0.941 55.680 54.840 -0.169 0.000 0.763 430 L CB -0.551 41.383 42.059 -0.208 0.000 0.908 430 L HN 0.019 nan 8.230 nan 0.000 0.437 431 T N 0.226 114.644 114.554 -0.226 0.000 2.720 431 T HA -0.153 4.198 4.350 0.003 0.000 0.268 431 T C 1.952 176.509 174.700 -0.238 0.000 1.037 431 T CA 1.149 63.047 62.100 -0.336 0.000 1.144 431 T CB -0.046 68.456 68.868 -0.610 0.000 0.864 431 T HN 0.090 nan 8.240 nan 0.000 0.444 432 I N 0.771 121.245 120.570 -0.160 0.000 2.179 432 I HA -0.074 4.098 4.170 0.003 0.000 0.242 432 I C 2.269 178.394 176.117 0.014 0.000 1.088 432 I CA 1.086 62.373 61.300 -0.023 0.000 1.357 432 I CB -1.306 36.682 38.000 -0.020 0.000 1.051 432 I HN 0.209 nan 8.210 nan 0.000 0.409 433 L N 0.464 121.659 121.223 -0.046 0.000 2.017 433 L HA -0.226 4.116 4.340 0.003 0.000 0.208 433 L C 2.727 179.568 176.870 -0.048 0.000 1.073 433 L CA 1.770 56.578 54.840 -0.054 0.000 0.745 433 L CB -1.212 40.795 42.059 -0.087 0.000 0.894 433 L HN 0.350 nan 8.230 nan 0.000 0.432 434 Q N -1.540 118.226 119.800 -0.056 0.000 2.084 434 Q HA -0.279 4.062 4.340 0.003 0.000 0.202 434 Q C 2.402 178.442 176.000 0.066 0.000 0.978 434 Q CA 1.818 57.602 55.803 -0.032 0.000 0.844 434 Q CB -0.476 28.233 28.738 -0.047 0.000 0.898 434 Q HN 0.579 nan 8.270 nan 0.000 0.426 435 Y N 0.497 120.778 120.300 -0.032 0.000 2.128 435 Y HA -0.258 4.294 4.550 0.002 0.000 0.284 435 Y C 2.112 178.031 175.900 0.031 0.000 1.154 435 Y CA 1.470 59.598 58.100 0.046 0.000 1.149 435 Y CB 0.191 38.707 38.460 0.093 0.000 0.976 435 Y HN 0.191 nan 8.280 nan 0.000 0.505 436 E N 0.527 120.681 120.200 -0.077 0.000 2.051 436 E HA -0.243 4.108 4.350 0.003 0.000 0.192 436 E C 2.005 178.525 176.600 -0.132 0.000 0.991 436 E CA 1.554 57.852 56.400 -0.170 0.000 0.799 436 E CB -0.335 29.319 29.700 -0.076 0.000 0.748 436 E HN 0.543 nan 8.360 nan 0.000 0.449 437 E N 0.685 120.837 120.200 -0.081 0.000 2.110 437 E HA -0.149 4.202 4.350 0.003 0.000 0.193 437 E C 2.047 178.606 176.600 -0.069 0.000 0.988 437 E CA 0.575 56.932 56.400 -0.071 0.000 0.804 437 E CB -0.373 29.279 29.700 -0.080 0.000 0.745 437 E HN 0.147 nan 8.360 nan 0.000 0.458 438 L N 0.889 122.078 121.223 -0.057 0.000 2.012 438 L HA -0.150 4.191 4.340 0.003 0.000 0.210 438 L C 1.926 178.808 176.870 0.020 0.000 1.073 438 L CA 2.021 56.856 54.840 -0.008 0.000 0.748 438 L CB -0.434 41.675 42.059 0.084 0.000 0.891 438 L HN 0.008 nan 8.230 nan 0.000 0.431 439 K N -0.533 119.807 120.400 -0.100 0.000 2.097 439 K HA -0.184 4.138 4.320 0.003 0.000 0.206 439 K C 2.068 178.652 176.600 -0.028 0.000 1.049 439 K CA 1.791 58.012 56.287 -0.110 0.000 0.933 439 K CB -0.117 32.217 32.500 -0.276 0.000 0.717 439 K HN 0.348 nan 8.250 nan 0.000 0.442 440 K N 0.166 120.555 120.400 -0.019 0.000 2.025 440 K HA -0.045 4.276 4.320 0.003 0.000 0.207 440 K C 2.134 178.814 176.600 0.134 0.000 1.049 440 K CA 0.929 57.248 56.287 0.052 0.000 0.933 440 K CB 0.017 32.543 32.500 0.043 0.000 0.714 440 K HN 0.023 nan 8.250 nan 0.000 0.438 441 R N 0.577 121.151 120.500 0.124 0.000 2.092 441 R HA -0.067 4.274 4.340 0.003 0.000 0.231 441 R C 2.403 179.037 176.300 0.557 0.000 1.119 441 R CA 1.012 57.261 56.100 0.249 0.000 0.970 441 R CB -0.960 29.364 30.300 0.040 0.000 0.864 441 R HN 0.287 nan 8.270 nan 0.000 0.440 442 C N 0.978 120.562 119.300 0.473 0.000 2.432 442 C HA -0.096 4.366 4.460 0.003 0.000 0.277 442 C C 2.765 177.906 174.990 0.252 0.000 1.249 442 C CA 0.688 59.927 59.018 0.369 0.000 1.725 442 C CB -0.669 27.187 27.740 0.193 0.000 2.028 442 C HN 0.495 nan 8.230 nan 0.000 0.477 443 K N 0.441 120.933 120.400 0.153 0.000 2.063 443 K HA -0.186 4.136 4.320 0.003 0.000 0.208 443 K C 1.865 178.608 176.600 0.238 0.000 1.048 443 K CA 1.340 57.689 56.287 0.103 0.000 0.928 443 K CB -0.406 32.113 32.500 0.032 0.000 0.713 443 K HN 0.355 nan 8.250 nan 0.000 0.442 444 L N 0.530 121.794 121.223 0.069 0.000 2.450 444 L HA -0.129 4.212 4.340 0.003 0.000 0.224 444 L C 0.551 177.282 176.870 -0.231 0.000 1.149 444 L CA 1.615 56.174 54.840 -0.469 0.000 0.816 444 L CB -0.123 41.389 42.059 -0.910 0.000 0.932 444 L HN 0.239 nan 8.230 nan 0.000 0.449 445 Y N -1.220 119.274 120.300 0.323 0.000 2.707 445 Y HA 0.446 4.998 4.550 0.003 0.000 0.249 445 Y C 1.598 177.789 175.900 0.485 0.000 1.166 445 Y CA -0.203 58.159 58.100 0.436 0.000 1.184 445 Y CB 0.220 38.956 38.460 0.461 0.000 1.240 445 Y HN 0.047 nan 8.280 nan 0.000 0.547 446 G N 1.264 110.378 108.800 0.524 0.000 2.258 446 G HA2 -0.336 3.626 3.960 0.003 0.000 0.274 446 G HA3 -0.336 3.626 3.960 0.003 0.000 0.274 446 G C 0.059 175.150 174.900 0.319 0.000 1.021 446 G CA 0.269 45.645 45.100 0.460 0.000 0.798 446 G HN 0.309 nan 8.290 nan 0.000 0.507 447 M N -0.464 119.231 119.600 0.157 0.000 2.264 447 M HA 0.349 4.830 4.480 0.003 0.000 0.352 447 M C 0.811 177.074 176.300 -0.061 0.000 1.173 447 M CA -0.669 54.563 55.300 -0.113 0.000 1.075 447 M CB 1.420 33.867 32.600 -0.255 0.000 1.621 447 M HN 0.242 nan 8.290 nan 0.000 0.457 448 R N 2.646 123.099 120.500 -0.077 0.000 2.340 448 R HA 0.413 4.754 4.340 0.003 0.000 0.300 448 R C -1.598 174.729 176.300 0.046 0.000 1.069 448 R CA -0.514 55.591 56.100 0.007 0.000 0.984 448 R CB 0.640 30.977 30.300 0.061 0.000 1.003 448 R HN 0.604 nan 8.270 nan 0.000 0.459 449 L N 5.788 127.032 121.223 0.035 0.000 2.295 449 L HA 0.348 4.690 4.340 0.003 0.000 0.281 449 L C -0.704 176.189 176.870 0.037 0.000 1.018 449 L CA -0.447 54.424 54.840 0.052 0.000 0.841 449 L CB 1.035 43.138 42.059 0.073 0.000 1.218 449 L HN 0.677 nan 8.230 nan 0.000 0.424 450 N N 2.376 121.071 118.700 -0.008 0.000 2.297 450 N HA 0.010 4.752 4.740 0.003 0.000 0.232 450 N C -0.391 175.112 175.510 -0.012 0.000 1.311 450 N CA -0.156 52.869 53.050 -0.042 0.000 0.897 450 N CB 0.257 38.654 38.487 -0.151 0.000 1.137 450 N HN 0.548 nan 8.380 nan 0.000 0.449 451 N N -0.158 118.531 118.700 -0.019 0.000 2.332 451 N HA -0.013 4.729 4.740 0.003 0.000 0.274 451 N C -0.778 174.707 175.510 -0.041 0.000 1.351 451 N CA 0.269 53.315 53.050 -0.007 0.000 0.875 451 N CB 0.035 38.513 38.487 -0.016 0.000 1.140 451 N HN 0.157 nan 8.380 nan 0.000 0.489 452 V N 1.508 121.394 119.914 -0.048 0.000 2.495 452 V HA 0.424 4.546 4.120 0.003 0.000 0.298 452 V C 0.120 175.999 176.094 -0.358 0.000 1.031 452 V CA -0.709 61.453 62.300 -0.231 0.000 0.871 452 V CB 1.598 33.297 31.823 -0.206 0.000 0.988 452 V HN 0.714 nan 8.190 nan 0.000 0.432 453 E N 3.643 123.549 120.200 -0.490 0.000 2.314 453 E HA 0.666 5.017 4.350 0.003 0.000 0.272 453 E C -2.064 174.088 176.600 -0.746 0.000 0.884 453 E CA -0.517 55.669 56.400 -0.357 0.000 0.753 453 E CB 2.183 31.912 29.700 0.049 0.000 1.213 453 E HN 0.472 nan 8.360 nan 0.000 0.432 454 F N 1.025 120.831 119.950 -0.241 0.000 2.576 454 F HA 0.368 4.897 4.527 0.003 0.000 0.313 454 F C 0.085 175.758 175.800 -0.210 0.000 1.078 454 F CA -0.889 56.875 58.000 -0.394 0.000 0.921 454 F CB 2.453 41.285 39.000 -0.280 0.000 1.232 454 F HN 0.267 nan 8.300 nan 0.000 0.459 455 S N 3.955 119.620 115.700 -0.059 0.000 2.601 455 S HA 0.664 5.136 4.470 0.003 0.000 0.312 455 S C -0.977 173.669 174.600 0.076 0.000 1.107 455 S CA -0.486 57.785 58.200 0.119 0.000 1.129 455 S CB -0.218 63.159 63.200 0.295 0.000 0.982 455 S HN 0.536 nan 8.310 nan 0.000 0.469 456 L N 4.168 125.427 121.223 0.060 0.000 2.352 456 L HA 0.568 4.909 4.340 0.003 0.000 0.269 456 L C 0.716 177.590 176.870 0.006 0.000 1.034 456 L CA -1.051 53.798 54.840 0.014 0.000 0.806 456 L CB 0.883 42.926 42.059 -0.027 0.000 1.244 456 L HN 0.698 nan 8.230 nan 0.000 0.447 457 K N 0.102 120.492 120.400 -0.017 0.000 3.069 457 K HA -0.210 4.112 4.320 0.003 0.000 0.267 457 K C -0.801 175.781 176.600 -0.029 0.000 1.082 457 K CA 0.905 57.173 56.287 -0.031 0.000 0.782 457 K CB -1.365 31.116 32.500 -0.030 0.000 1.230 457 K HN 0.706 nan 8.250 nan 0.000 0.488 458 K N -1.619 118.772 120.400 -0.016 0.000 2.527 458 K HA 0.410 4.731 4.320 0.003 0.000 0.260 458 K C -0.614 175.968 176.600 -0.031 0.000 0.937 458 K CA -0.917 55.360 56.287 -0.017 0.000 0.826 458 K CB 2.054 34.565 32.500 0.019 0.000 1.359 458 K HN -0.065 nan 8.250 nan 0.000 0.434 459 S N 0.927 116.581 115.700 -0.076 0.000 2.572 459 S HA 0.126 4.598 4.470 0.003 0.000 0.279 459 S C 0.660 175.232 174.600 -0.047 0.000 1.341 459 S CA -0.672 57.426 58.200 -0.170 0.000 1.043 459 S CB -0.094 63.000 63.200 -0.176 0.000 0.887 459 S HN 0.553 nan 8.310 nan 0.000 0.516 460 F N 2.793 122.783 119.950 0.066 0.000 2.811 460 F HA 0.392 4.920 4.527 0.002 0.000 0.301 460 F C 0.292 176.123 175.800 0.052 0.000 1.151 460 F CA -0.855 57.196 58.000 0.086 0.000 1.412 460 F CB -1.126 37.943 39.000 0.115 0.000 1.113 460 F HN 0.136 nan 8.300 nan 0.000 0.579 461 V N 2.837 122.878 119.914 0.210 0.000 2.461 461 V HA 0.145 4.266 4.120 0.003 0.000 0.275 461 V C 0.088 176.230 176.094 0.080 0.000 1.047 461 V CA -0.593 61.806 62.300 0.165 0.000 0.955 461 V CB 0.545 32.394 31.823 0.044 0.000 0.988 461 V HN 0.303 nan 8.190 nan 0.000 0.471 462 D N 2.562 123.007 120.400 0.075 0.000 2.800 462 D HA -0.166 4.476 4.640 0.003 0.000 0.232 462 D C 0.170 176.499 176.300 0.049 0.000 1.137 462 D CA 0.754 54.779 54.000 0.042 0.000 0.718 462 D CB -0.740 40.071 40.800 0.018 0.000 1.084 462 D HN 0.694 nan 8.370 nan 0.000 0.432 463 N N 1.031 119.779 118.700 0.079 0.000 2.457 463 N HA 0.109 4.851 4.740 0.003 0.000 0.250 463 N C 1.042 176.586 175.510 0.057 0.000 0.982 463 N CA -0.358 52.745 53.050 0.088 0.000 0.941 463 N CB 0.625 39.206 38.487 0.157 0.000 1.120 463 N HN -0.062 nan 8.380 nan 0.000 0.505 464 N N 2.699 121.419 118.700 0.034 0.000 2.104 464 N HA -0.195 4.546 4.740 0.003 0.000 0.190 464 N C 1.431 176.929 175.510 -0.020 0.000 1.024 464 N CA 1.087 54.141 53.050 0.007 0.000 0.853 464 N CB 0.038 38.528 38.487 0.005 0.000 1.008 464 N HN 0.539 nan 8.380 nan 0.000 0.424 465 R N 1.376 121.871 120.500 -0.010 0.000 2.075 465 R HA 0.043 4.384 4.340 0.003 0.000 0.232 465 R C 2.080 178.265 176.300 -0.192 0.000 1.126 465 R CA 0.801 56.845 56.100 -0.092 0.000 0.963 465 R CB -0.824 29.452 30.300 -0.040 0.000 0.858 465 R HN -0.025 nan 8.270 nan 0.000 0.435 466 V N 0.986 120.858 119.914 -0.070 0.000 2.287 466 V HA -0.261 3.861 4.120 0.003 0.000 0.248 466 V C 2.352 178.385 176.094 -0.102 0.000 1.053 466 V CA 2.103 64.356 62.300 -0.079 0.000 1.027 466 V CB -1.038 30.858 31.823 0.122 0.000 0.646 466 V HN 0.541 nan 8.190 nan 0.000 0.447 467 A N 0.606 123.397 122.820 -0.049 0.000 1.940 467 A HA -0.273 4.049 4.320 0.003 0.000 0.219 467 A C 2.218 179.755 177.584 -0.078 0.000 1.176 467 A CA 2.003 54.011 52.037 -0.049 0.000 0.631 467 A CB -0.508 18.479 19.000 -0.023 0.000 0.814 467 A HN 0.823 nan 8.150 nan 0.000 0.446 468 E N -0.331 119.809 120.200 -0.100 0.000 2.285 468 E HA -0.024 4.328 4.350 0.003 0.000 0.194 468 E C 1.715 178.232 176.600 -0.138 0.000 0.997 468 E CA 0.798 57.135 56.400 -0.104 0.000 0.845 468 E CB -0.302 29.340 29.700 -0.096 0.000 0.782 468 E HN 0.579 nan 8.360 nan 0.000 0.491 469 L N 0.461 121.562 121.223 -0.204 0.000 2.249 469 L HA -0.028 4.314 4.340 0.003 0.000 0.207 469 L C 2.386 179.156 176.870 -0.167 0.000 1.090 469 L CA -0.027 54.673 54.840 -0.233 0.000 0.802 469 L CB -0.230 41.576 42.059 -0.421 0.000 0.947 469 L HN 0.172 nan 8.230 nan 0.000 0.453 470 I N 0.923 121.408 120.570 -0.141 0.000 2.113 470 I HA -0.255 3.917 4.170 0.003 0.000 0.242 470 I C -0.099 175.969 176.117 -0.082 0.000 1.057 470 I CA 2.194 63.433 61.300 -0.102 0.000 1.314 470 I CB -2.419 35.534 38.000 -0.078 0.000 1.022 470 I HN 0.176 nan 8.210 nan 0.000 0.408 471 P HA -0.179 nan 4.420 nan 0.000 0.220 471 P C 1.278 178.545 177.300 -0.055 0.000 1.144 471 P CA 1.409 64.476 63.100 -0.055 0.000 0.800 471 P CB -0.137 31.532 31.700 -0.051 0.000 0.772 472 Q N -2.901 116.857 119.800 -0.069 0.000 2.247 472 Q HA 0.138 4.480 4.340 0.003 0.000 0.211 472 Q C 0.103 176.066 176.000 -0.062 0.000 0.861 472 Q CA -0.060 55.706 55.803 -0.061 0.000 0.949 472 Q CB -0.502 28.196 28.738 -0.067 0.000 1.115 472 Q HN 0.014 nan 8.270 nan 0.000 0.507 473 C N 2.440 121.696 119.300 -0.073 0.000 2.662 473 C HA 0.069 4.531 4.460 0.003 0.000 0.420 473 C C 1.095 176.055 174.990 -0.049 0.000 1.314 473 C CA -0.191 58.783 59.018 -0.074 0.000 1.963 473 C CB 0.296 27.975 27.740 -0.101 0.000 2.686 473 C HN 0.543 nan 8.230 nan 0.000 0.609 474 D N 0.392 120.771 120.400 -0.036 0.000 2.379 474 D HA 0.112 4.754 4.640 0.003 0.000 0.218 474 D C -0.137 176.160 176.300 -0.005 0.000 1.006 474 D CA 0.972 54.962 54.000 -0.016 0.000 0.893 474 D CB 0.594 41.389 40.800 -0.009 0.000 1.019 474 D HN 0.341 nan 8.370 nan 0.000 0.503 475 V N 1.879 121.785 119.914 -0.012 0.000 2.686 475 V HA 0.401 4.523 4.120 0.003 0.000 0.306 475 V C -0.609 175.391 176.094 -0.157 0.000 1.065 475 V CA -0.657 61.642 62.300 -0.001 0.000 0.894 475 V CB 2.860 34.762 31.823 0.132 0.000 1.004 475 V HN -0.064 nan 8.190 nan 0.000 0.424 476 I N 5.268 125.754 120.570 -0.139 0.000 2.466 476 I HA 0.498 4.670 4.170 0.003 0.000 0.289 476 I C -1.159 174.870 176.117 -0.147 0.000 1.026 476 I CA -0.736 60.427 61.300 -0.228 0.000 1.078 476 I CB 2.041 39.959 38.000 -0.137 0.000 1.249 476 I HN 0.406 nan 8.210 nan 0.000 0.429 477 L N 8.130 129.222 121.223 -0.219 0.000 2.329 477 L HA 0.770 5.112 4.340 0.003 0.000 0.279 477 L C -1.200 175.658 176.870 -0.020 0.000 1.014 477 L CA -0.514 54.310 54.840 -0.025 0.000 0.814 477 L CB 1.809 43.942 42.059 0.124 0.000 1.257 477 L HN 0.414 nan 8.230 nan 0.000 0.424 478 V N 5.348 125.275 119.914 0.022 0.000 2.577 478 V HA 0.417 4.538 4.120 0.003 0.000 0.294 478 V C -1.111 174.956 176.094 -0.045 0.000 1.052 478 V CA -0.619 61.675 62.300 -0.010 0.000 0.891 478 V CB 1.668 33.465 31.823 -0.043 0.000 1.017 478 V HN 0.919 nan 8.190 nan 0.000 0.436 479 N N 5.186 123.852 118.700 -0.056 0.000 2.605 479 N HA 0.175 4.917 4.740 0.003 0.000 0.258 479 N C 0.597 175.768 175.510 -0.566 0.000 1.156 479 N CA -0.022 52.969 53.050 -0.098 0.000 1.008 479 N CB 0.372 38.886 38.487 0.046 0.000 1.354 479 N HN 0.797 nan 8.380 nan 0.000 0.509 480 N N 2.615 120.926 118.700 -0.648 0.000 2.322 480 N HA -0.045 4.697 4.740 0.003 0.000 0.216 480 N C 0.880 176.095 175.510 -0.493 0.000 1.144 480 N CA -0.392 51.953 53.050 -1.176 0.000 0.830 480 N CB -0.629 37.530 38.487 -0.548 0.000 1.034 480 N HN 0.386 nan 8.380 nan 0.000 0.484 481 F N 1.186 120.869 119.950 -0.445 0.000 2.120 481 F HA 0.011 4.539 4.527 0.003 0.000 0.300 481 F C 1.317 176.945 175.800 -0.287 0.000 1.095 481 F CA 1.468 59.270 58.000 -0.330 0.000 1.249 481 F CB 0.218 38.889 39.000 -0.548 0.000 0.995 481 F HN 0.106 nan 8.300 nan 0.000 0.480 482 L N -0.629 120.451 121.223 -0.238 0.000 2.728 482 L HA 0.120 4.462 4.340 0.003 0.000 0.238 482 L C -0.288 176.636 176.870 0.090 0.000 1.143 482 L CA -0.537 54.209 54.840 -0.157 0.000 0.937 482 L CB -0.379 41.630 42.059 -0.083 0.000 1.225 482 L HN -0.161 nan 8.230 nan 0.000 0.507 483 F N 2.033 121.905 119.950 -0.131 0.000 2.529 483 F HA 0.071 4.599 4.527 0.002 0.000 0.365 483 F C 1.031 176.776 175.800 -0.093 0.000 1.102 483 F CA -1.481 56.464 58.000 -0.092 0.000 1.271 483 F CB 0.134 39.118 39.000 -0.027 0.000 1.120 483 F HN 0.142 nan 8.300 nan 0.000 0.579 484 D N 0.547 120.986 120.400 0.065 0.000 2.423 484 D HA 0.084 4.726 4.640 0.003 0.000 0.255 484 D C 1.007 177.328 176.300 0.036 0.000 1.174 484 D CA -0.499 53.514 54.000 0.023 0.000 1.008 484 D CB 0.249 41.052 40.800 0.004 0.000 1.101 484 D HN 0.649 nan 8.370 nan 0.000 0.516 485 E N -0.501 119.713 120.200 0.024 0.000 2.070 485 E HA -0.334 4.018 4.350 0.003 0.000 0.197 485 E C 1.119 177.736 176.600 0.029 0.000 1.004 485 E CA 1.669 58.088 56.400 0.031 0.000 0.805 485 E CB -0.043 29.669 29.700 0.020 0.000 0.744 485 E HN 0.571 nan 8.360 nan 0.000 0.451 486 D N 0.004 120.408 120.400 0.007 0.000 2.097 486 D HA -0.180 4.462 4.640 0.003 0.000 0.195 486 D C 2.040 178.331 176.300 -0.015 0.000 0.989 486 D CA 0.848 54.843 54.000 -0.008 0.000 0.827 486 D CB -0.222 40.562 40.800 -0.027 0.000 0.966 486 D HN 0.243 nan 8.370 nan 0.000 0.456 487 L N 0.791 121.986 121.223 -0.047 0.000 2.056 487 L HA -0.070 4.272 4.340 0.003 0.000 0.207 487 L C 1.697 178.601 176.870 0.057 0.000 1.078 487 L CA 1.622 56.416 54.840 -0.077 0.000 0.749 487 L CB -0.992 40.888 42.059 -0.299 0.000 0.901 487 L HN -0.003 nan 8.230 nan 0.000 0.433 488 N N -0.009 118.762 118.700 0.118 0.000 2.149 488 N HA -0.220 4.521 4.740 0.003 0.000 0.188 488 N C 1.846 177.439 175.510 0.137 0.000 1.019 488 N CA 1.155 54.315 53.050 0.182 0.000 0.857 488 N CB -0.193 38.390 38.487 0.160 0.000 0.997 488 N HN 0.271 nan 8.380 nan 0.000 0.426 489 K N 1.632 122.083 120.400 0.086 0.000 2.057 489 K HA -0.010 4.312 4.320 0.003 0.000 0.207 489 K C 1.727 178.350 176.600 0.037 0.000 1.049 489 K CA 1.271 57.589 56.287 0.053 0.000 0.931 489 K CB 0.000 32.516 32.500 0.027 0.000 0.714 489 K HN 0.085 nan 8.250 nan 0.000 0.440 490 K N -0.494 119.937 120.400 0.052 0.000 2.097 490 K HA -0.067 4.255 4.320 0.003 0.000 0.205 490 K C 1.905 178.561 176.600 0.093 0.000 1.050 490 K CA 1.297 57.623 56.287 0.066 0.000 0.938 490 K CB -0.107 32.440 32.500 0.078 0.000 0.718 490 K HN -0.074 nan 8.250 nan 0.000 0.442 491 V N 1.696 121.688 119.914 0.129 0.000 2.343 491 V HA -0.273 3.848 4.120 0.003 0.000 0.247 491 V C 2.329 178.458 176.094 0.060 0.000 1.051 491 V CA 1.922 64.280 62.300 0.097 0.000 1.036 491 V CB -0.427 31.491 31.823 0.160 0.000 0.654 491 V HN 0.410 nan 8.190 nan 0.000 0.451 492 E N 0.520 120.760 120.200 0.067 0.000 2.070 492 E HA -0.336 4.016 4.350 0.003 0.000 0.197 492 E C 2.338 178.842 176.600 -0.159 0.000 1.004 492 E CA 2.073 58.429 56.400 -0.072 0.000 0.805 492 E CB -0.176 29.407 29.700 -0.195 0.000 0.744 492 E HN 0.583 nan 8.360 nan 0.000 0.451 493 K N 0.396 120.739 120.400 -0.095 0.000 2.063 493 K HA -0.168 4.154 4.320 0.003 0.000 0.208 493 K C 2.223 178.792 176.600 -0.052 0.000 1.048 493 K CA 1.665 57.905 56.287 -0.080 0.000 0.928 493 K CB -0.204 32.273 32.500 -0.037 0.000 0.713 493 K HN 0.207 nan 8.250 nan 0.000 0.442 494 I N 1.223 121.780 120.570 -0.021 0.000 2.264 494 I HA -0.281 3.890 4.170 0.003 0.000 0.248 494 I C 1.929 178.024 176.117 -0.036 0.000 1.111 494 I CA 1.081 62.370 61.300 -0.019 0.000 1.382 494 I CB -0.117 37.872 38.000 -0.018 0.000 1.060 494 I HN 0.207 nan 8.210 nan 0.000 0.418 495 L N 0.068 121.272 121.223 -0.031 0.000 2.478 495 L HA -0.112 4.229 4.340 0.003 0.000 0.223 495 L C 2.383 179.238 176.870 -0.025 0.000 1.140 495 L CA 0.204 55.036 54.840 -0.013 0.000 0.842 495 L CB -0.509 41.584 42.059 0.058 0.000 0.953 495 L HN 0.282 nan 8.230 nan 0.000 0.452 496 Q N 0.059 119.822 119.800 -0.061 0.000 2.197 496 Q HA -0.191 4.151 4.340 0.003 0.000 0.207 496 Q C 2.091 178.067 176.000 -0.039 0.000 0.984 496 Q CA 2.055 57.818 55.803 -0.066 0.000 0.869 496 Q CB -0.644 28.044 28.738 -0.083 0.000 0.906 496 Q HN 0.607 nan 8.270 nan 0.000 0.426 497 T N -2.692 111.841 114.554 -0.035 0.000 3.144 497 T HA 0.523 4.875 4.350 0.003 0.000 0.249 497 T C 0.667 175.350 174.700 -0.028 0.000 1.089 497 T CA 0.181 62.262 62.100 -0.031 0.000 0.989 497 T CB 0.077 68.924 68.868 -0.036 0.000 0.992 497 T HN 0.209 nan 8.240 nan 0.000 0.540 498 A N 2.418 125.224 122.820 -0.022 0.000 2.483 498 A HA 0.428 4.750 4.320 0.003 0.000 0.238 498 A C 0.641 178.217 177.584 -0.014 0.000 1.070 498 A CA -0.594 51.431 52.037 -0.020 0.000 0.770 498 A CB 0.150 19.145 19.000 -0.009 0.000 1.008 498 A HN 0.757 nan 8.150 nan 0.000 0.497 499 K N 1.180 121.570 120.400 -0.017 0.000 2.090 499 K HA 0.550 4.871 4.320 0.003 0.000 0.250 499 K C -0.665 175.933 176.600 -0.004 0.000 1.004 499 K CA -0.829 55.450 56.287 -0.012 0.000 0.919 499 K CB 0.752 33.242 32.500 -0.017 0.000 1.045 499 K HN 0.239 nan 8.250 nan 0.000 0.471 500 V N 1.777 121.691 119.914 -0.001 0.000 2.599 500 V HA 0.133 4.255 4.120 0.003 0.000 0.300 500 V C 1.456 177.553 176.094 0.005 0.000 1.034 500 V CA 1.676 63.979 62.300 0.005 0.000 1.115 500 V CB -0.026 31.800 31.823 0.006 0.000 0.934 500 V HN 1.158 nan 8.190 nan 0.000 0.485 501 G N 2.869 111.674 108.800 0.010 0.000 2.258 501 G HA2 -0.274 3.688 3.960 0.003 0.000 0.233 501 G HA3 -0.274 3.688 3.960 0.003 0.000 0.233 501 G C 0.628 175.535 174.900 0.012 0.000 1.006 501 G CA -0.017 45.090 45.100 0.012 0.000 0.620 501 G HN 1.040 nan 8.290 nan 0.000 0.511 502 C N 3.072 122.376 119.300 0.007 0.000 2.611 502 C HA 0.526 4.987 4.460 0.003 0.000 0.416 502 C C 0.807 175.806 174.990 0.016 0.000 1.366 502 C CA 0.090 59.110 59.018 0.004 0.000 1.761 502 C CB -0.432 27.304 27.740 -0.007 0.000 2.619 502 C HN 0.417 nan 8.230 nan 0.000 0.606 503 K N 6.145 126.559 120.400 0.024 0.000 2.244 503 K HA 0.605 4.927 4.320 0.003 0.000 0.260 503 K C -0.977 175.648 176.600 0.043 0.000 0.951 503 K CA -0.257 56.057 56.287 0.045 0.000 0.826 503 K CB 1.612 34.150 32.500 0.064 0.000 1.108 503 K HN 0.629 nan 8.250 nan 0.000 0.433 504 I N 4.223 124.824 120.570 0.052 0.000 2.378 504 I HA 0.347 4.518 4.170 0.003 0.000 0.291 504 I C -0.299 175.878 176.117 0.101 0.000 0.992 504 I CA -0.780 60.549 61.300 0.047 0.000 1.154 504 I CB 1.248 39.263 38.000 0.025 0.000 1.315 504 I HN 0.373 nan 8.210 nan 0.000 0.448 505 I N 5.970 126.610 120.570 0.117 0.000 2.359 505 I HA 0.446 4.618 4.170 0.003 0.000 0.294 505 I C 0.135 176.362 176.117 0.183 0.000 0.987 505 I CA 0.078 61.492 61.300 0.190 0.000 1.225 505 I CB 1.494 39.600 38.000 0.177 0.000 1.366 505 I HN 0.673 nan 8.210 nan 0.000 0.466 506 S N 5.795 121.653 115.700 0.263 0.000 2.638 506 S HA 0.511 4.983 4.470 0.003 0.000 0.274 506 S C -0.027 174.795 174.600 0.370 0.000 1.157 506 S CA -0.855 57.477 58.200 0.220 0.000 0.826 506 S CB 1.865 65.124 63.200 0.099 0.000 1.139 506 S HN 0.416 nan 8.310 nan 0.000 0.474 507 L N -0.105 121.306 121.223 0.313 0.000 2.513 507 L HA 0.408 4.750 4.340 0.003 0.000 0.222 507 L C 0.048 177.188 176.870 0.450 0.000 1.096 507 L CA 1.002 56.104 54.840 0.436 0.000 0.857 507 L CB -0.593 41.738 42.059 0.453 0.000 1.026 507 L HN 0.636 nan 8.230 nan 0.000 0.469 508 K N -0.028 120.509 120.400 0.229 0.000 2.371 508 K HA 0.249 4.571 4.320 0.003 0.000 0.251 508 K C -0.361 176.070 176.600 -0.282 0.000 0.934 508 K CA -0.341 55.972 56.287 0.044 0.000 0.798 508 K CB 2.604 35.082 32.500 -0.036 0.000 1.204 508 K HN -0.239 nan 8.250 nan 0.000 0.427 509 S N 1.628 116.853 115.700 -0.792 0.000 2.558 509 S HA 0.063 4.535 4.470 0.003 0.000 0.288 509 S C 1.544 175.862 174.600 -0.471 0.000 1.318 509 S CA -0.239 57.376 58.200 -0.976 0.000 1.056 509 S CB 0.202 62.796 63.200 -1.009 0.000 0.853 509 S HN 0.512 nan 8.310 nan 0.000 0.505 510 L N 3.500 124.451 121.223 -0.454 0.000 2.095 510 L HA 0.134 4.475 4.340 0.003 0.000 0.204 510 L C 1.615 178.145 176.870 -0.567 0.000 1.080 510 L CA 0.879 55.478 54.840 -0.402 0.000 0.759 510 L CB -0.215 41.552 42.059 -0.486 0.000 0.914 510 L HN 0.514 nan 8.230 nan 0.000 0.439 511 R N 0.978 121.013 120.500 -0.774 0.000 2.221 511 R HA 0.181 4.522 4.340 0.003 0.000 0.327 511 R C 0.198 176.331 176.300 -0.278 0.000 1.033 511 R CA -0.132 55.559 56.100 -0.681 0.000 0.887 511 R CB 1.421 31.225 30.300 -0.827 0.000 1.057 511 R HN 0.063 nan 8.270 nan 0.000 0.455 512 S N 2.574 118.250 115.700 -0.039 0.000 2.550 512 S HA -0.079 4.392 4.470 0.003 0.000 0.285 512 S C 1.541 176.146 174.600 0.008 0.000 1.326 512 S CA -0.239 57.974 58.200 0.021 0.000 1.037 512 S CB 0.503 63.777 63.200 0.123 0.000 0.838 512 S HN 0.660 nan 8.310 nan 0.000 0.519 513 L N 3.069 124.288 121.223 -0.006 0.000 2.217 513 L HA -0.023 4.319 4.340 0.003 0.000 0.211 513 L C 2.102 178.997 176.870 0.042 0.000 1.107 513 L CA 1.699 56.541 54.840 0.002 0.000 0.783 513 L CB -0.523 41.538 42.059 0.004 0.000 0.919 513 L HN 0.992 nan 8.230 nan 0.000 0.442 514 T N -4.183 110.406 114.554 0.059 0.000 3.186 514 T HA -0.001 4.350 4.350 0.003 0.000 0.257 514 T C 0.265 175.020 174.700 0.092 0.000 1.029 514 T CA -0.495 61.641 62.100 0.061 0.000 0.916 514 T CB -0.621 68.269 68.868 0.037 0.000 1.041 514 T HN 0.169 nan 8.240 nan 0.000 0.562 515 Y N 2.508 122.802 120.300 -0.010 0.000 2.620 515 Y HA 0.316 4.867 4.550 0.003 0.000 0.330 515 Y C 0.229 176.125 175.900 -0.007 0.000 1.186 515 Y CA -0.059 58.043 58.100 0.003 0.000 1.467 515 Y CB 0.368 38.830 38.460 0.004 0.000 1.262 515 Y HN 0.329 nan 8.280 nan 0.000 0.550 516 Q N 6.141 125.671 119.800 -0.450 0.000 2.315 516 Q HA 0.423 4.765 4.340 0.003 0.000 0.273 516 Q C -1.161 174.536 176.000 -0.505 0.000 1.053 516 Q CA -0.900 54.710 55.803 -0.321 0.000 0.817 516 Q CB 1.497 30.160 28.738 -0.125 0.000 1.326 516 Q HN 0.826 nan 8.270 nan 0.000 0.423 517 I N 4.206 124.560 120.570 -0.361 0.000 2.752 517 I HA -0.034 4.137 4.170 0.003 0.000 0.289 517 I C 0.500 176.543 176.117 -0.124 0.000 1.197 517 I CA 0.878 62.003 61.300 -0.291 0.000 1.432 517 I CB -0.106 37.650 38.000 -0.406 0.000 1.359 517 I HN 0.687 nan 8.210 nan 0.000 0.571 518 N N 4.431 123.083 118.700 -0.079 0.000 3.343 518 N HA 0.264 5.005 4.740 0.003 0.000 0.330 518 N C 0.541 176.086 175.510 0.058 0.000 1.560 518 N CA -0.843 52.229 53.050 0.035 0.000 0.752 518 N CB 0.744 39.273 38.487 0.070 0.000 1.863 518 N HN 0.341 nan 8.380 nan 0.000 0.636 519 F N 0.507 120.408 119.950 -0.082 0.000 2.134 519 F HA -0.018 4.511 4.527 0.003 0.000 0.299 519 F C 1.308 176.905 175.800 -0.339 0.000 1.097 519 F CA 1.228 59.070 58.000 -0.263 0.000 1.264 519 F CB -0.279 38.430 39.000 -0.485 0.000 1.001 519 F HN 0.454 nan 8.300 nan 0.000 0.479 520 Y N 0.234 120.544 120.300 0.017 0.000 2.529 520 Y HA 0.008 4.559 4.550 0.003 0.000 0.290 520 Y C 1.121 176.957 175.900 -0.107 0.000 1.177 520 Y CA 0.789 58.845 58.100 -0.073 0.000 1.305 520 Y CB -0.861 37.627 38.460 0.046 0.000 1.047 520 Y HN 0.330 nan 8.280 nan 0.000 0.522 521 N N -2.136 116.560 118.700 -0.007 0.000 2.377 521 N HA 0.100 4.841 4.740 0.003 0.000 0.259 521 N C 0.316 175.812 175.510 -0.024 0.000 1.332 521 N CA 0.109 53.158 53.050 -0.001 0.000 0.877 521 N CB -0.059 38.453 38.487 0.041 0.000 1.299 521 N HN 0.020 nan 8.380 nan 0.000 0.501 522 V N 0.816 120.680 119.914 -0.084 0.000 2.594 522 V HA -0.140 3.982 4.120 0.003 0.000 0.253 522 V C 1.886 177.971 176.094 -0.016 0.000 1.069 522 V CA 1.592 63.867 62.300 -0.043 0.000 1.082 522 V CB -0.342 31.447 31.823 -0.057 0.000 0.680 522 V HN 0.440 nan 8.190 nan 0.000 0.469 523 E N -0.586 119.591 120.200 -0.039 0.000 2.476 523 E HA 0.071 4.422 4.350 0.003 0.000 0.199 523 E C 0.749 177.339 176.600 -0.018 0.000 1.021 523 E CA -0.420 55.967 56.400 -0.023 0.000 0.907 523 E CB 0.109 29.784 29.700 -0.041 0.000 0.974 523 E HN 0.496 nan 8.360 nan 0.000 0.489 524 N N 2.054 120.743 118.700 -0.017 0.000 2.219 524 N HA -0.143 4.598 4.740 0.003 0.000 0.263 524 N C 0.882 176.388 175.510 -0.007 0.000 1.269 524 N CA 0.296 53.320 53.050 -0.043 0.000 0.831 524 N CB 0.632 39.114 38.487 -0.008 0.000 1.059 524 N HN 0.200 nan 8.380 nan 0.000 0.475 525 I N 4.313 124.862 120.570 -0.036 0.000 2.567 525 I HA -0.225 3.947 4.170 0.003 0.000 0.257 525 I C 1.485 177.696 176.117 0.157 0.000 1.184 525 I CA 0.864 62.189 61.300 0.042 0.000 1.451 525 I CB -0.074 37.947 38.000 0.036 0.000 1.089 525 I HN 0.568 nan 8.210 nan 0.000 0.441 526 F N 0.806 120.694 119.950 -0.103 0.000 2.307 526 F HA -0.266 4.262 4.527 0.003 0.000 0.301 526 F C 2.027 177.691 175.800 -0.227 0.000 1.076 526 F CA 0.309 58.172 58.000 -0.229 0.000 1.383 526 F CB -0.380 38.366 39.000 -0.424 0.000 1.055 526 F HN 0.284 nan 8.300 nan 0.000 0.526 527 N N 0.842 119.595 118.700 0.088 0.000 2.381 527 N HA -0.136 4.605 4.740 0.003 0.000 0.182 527 N C 0.937 176.452 175.510 0.008 0.000 1.025 527 N CA 0.929 54.000 53.050 0.035 0.000 0.888 527 N CB -0.298 38.208 38.487 0.031 0.000 0.965 527 N HN 0.450 nan 8.380 nan 0.000 0.438 528 R N -0.022 120.491 120.500 0.022 0.000 2.748 528 R HA 0.335 4.677 4.340 0.003 0.000 0.395 528 R C -0.575 175.728 176.300 0.006 0.000 1.128 528 R CA -0.366 55.745 56.100 0.017 0.000 1.042 528 R CB -0.279 30.038 30.300 0.029 0.000 1.392 528 R HN -0.054 nan 8.270 nan 0.000 0.582 529 L N 1.593 122.803 121.223 -0.021 0.000 2.287 529 L HA 0.381 4.722 4.340 0.003 0.000 0.287 529 L C -0.584 176.252 176.870 -0.057 0.000 1.022 529 L CA -0.545 54.271 54.840 -0.041 0.000 0.814 529 L CB 1.598 43.609 42.059 -0.079 0.000 1.217 529 L HN 0.120 nan 8.230 nan 0.000 0.420 530 K N 4.555 124.937 120.400 -0.028 0.000 2.285 530 K HA 0.510 4.832 4.320 0.003 0.000 0.286 530 K C -1.475 175.112 176.600 -0.023 0.000 1.072 530 K CA -0.555 55.719 56.287 -0.022 0.000 0.913 530 K CB 0.887 33.387 32.500 0.001 0.000 1.067 530 K HN 0.519 nan 8.250 nan 0.000 0.479 531 V N 5.280 125.171 119.914 -0.039 0.000 2.394 531 V HA 0.245 4.366 4.120 0.003 0.000 0.282 531 V C -0.484 175.603 176.094 -0.011 0.000 1.031 531 V CA -0.657 61.634 62.300 -0.016 0.000 0.881 531 V CB 1.275 33.066 31.823 -0.054 0.000 0.982 531 V HN 0.809 nan 8.190 nan 0.000 0.451 532 Q N 3.887 123.680 119.800 -0.010 0.000 2.330 532 Q HA 0.521 4.863 4.340 0.003 0.000 0.269 532 Q C -0.537 175.201 176.000 -0.436 0.000 1.022 532 Q CA -0.597 55.073 55.803 -0.221 0.000 0.796 532 Q CB 2.921 31.535 28.738 -0.208 0.000 1.271 532 Q HN 0.643 nan 8.270 nan 0.000 0.450 533 R N 2.021 122.142 120.500 -0.630 0.000 2.486 533 R HA 0.512 4.853 4.340 0.003 0.000 0.286 533 R C -1.374 174.272 176.300 -1.090 0.000 0.999 533 R CA -0.150 55.421 56.100 -0.882 0.000 0.993 533 R CB 0.776 30.681 30.300 -0.658 0.000 1.084 533 R HN 0.577 nan 8.270 nan 0.000 0.487 534 Y N 0.267 120.135 120.300 -0.719 0.000 2.562 534 Y HA 0.243 4.794 4.550 0.003 0.000 0.345 534 Y C -0.408 175.202 175.900 -0.483 0.000 1.045 534 Y CA -1.018 56.703 58.100 -0.631 0.000 1.028 534 Y CB 1.878 39.735 38.460 -1.006 0.000 1.297 534 Y HN 0.512 nan 8.280 nan 0.000 0.463 535 D N 1.972 122.342 120.400 -0.050 0.000 2.302 535 D HA 0.267 4.909 4.640 0.003 0.000 0.248 535 D C -0.436 175.947 176.300 0.138 0.000 1.094 535 D CA -0.167 53.837 54.000 0.008 0.000 0.897 535 D CB 1.574 42.381 40.800 0.013 0.000 1.200 535 D HN 0.393 nan 8.370 nan 0.000 0.429 536 L N 2.368 123.650 121.223 0.100 0.000 2.367 536 L HA 0.121 4.463 4.340 0.003 0.000 0.275 536 L C 1.126 177.978 176.870 -0.030 0.000 1.129 536 L CA -0.119 54.738 54.840 0.030 0.000 0.839 536 L CB 0.592 42.556 42.059 -0.158 0.000 1.133 536 L HN 0.094 nan 8.230 nan 0.000 0.453 537 K N 1.857 122.237 120.400 -0.034 0.000 2.120 537 K HA 0.107 4.429 4.320 0.003 0.000 0.245 537 K C -0.168 176.376 176.600 -0.094 0.000 1.024 537 K CA -0.678 55.590 56.287 -0.031 0.000 0.906 537 K CB 0.478 32.982 32.500 0.007 0.000 1.051 537 K HN 0.368 nan 8.250 nan 0.000 0.491 538 E N 1.654 121.818 120.200 -0.060 0.000 2.452 538 E HA -0.101 4.250 4.350 0.003 0.000 0.261 538 E C -0.960 175.585 176.600 -0.092 0.000 0.987 538 E CA 0.555 56.916 56.400 -0.065 0.000 0.926 538 E CB 0.020 29.700 29.700 -0.033 0.000 0.934 538 E HN 0.427 nan 8.360 nan 0.000 0.452 539 D N 2.864 123.199 120.400 -0.109 0.000 2.697 539 D HA -0.162 4.479 4.640 0.003 0.000 0.238 539 D C -0.100 176.059 176.300 -0.235 0.000 1.152 539 D CA 1.184 55.102 54.000 -0.137 0.000 0.666 539 D CB -1.344 39.436 40.800 -0.034 0.000 1.037 539 D HN 0.326 nan 8.370 nan 0.000 0.423 540 S N -1.665 113.808 115.700 -0.379 0.000 2.456 540 S HA 0.166 4.637 4.470 0.003 0.000 0.224 540 S C 1.028 175.256 174.600 -0.620 0.000 1.035 540 S CA 0.536 58.440 58.200 -0.493 0.000 0.940 540 S CB 0.900 63.620 63.200 -0.799 0.000 0.799 540 S HN 0.430 nan 8.310 nan 0.000 0.508 541 V N -0.149 119.287 119.914 -0.797 0.000 3.001 541 V HA 0.643 4.765 4.120 0.003 0.000 0.314 541 V C 0.930 176.484 176.094 -0.899 0.000 1.099 541 V CA -0.371 61.294 62.300 -1.058 0.000 0.989 541 V CB 1.633 32.234 31.823 -2.037 0.000 1.040 541 V HN 0.167 nan 8.190 nan 0.000 0.434 542 S N 0.595 115.876 115.700 -0.699 0.000 2.453 542 S HA -0.120 4.352 4.470 0.003 0.000 0.231 542 S C 1.225 175.653 174.600 -0.286 0.000 1.005 542 S CA 1.263 59.243 58.200 -0.366 0.000 0.949 542 S CB -0.750 62.370 63.200 -0.133 0.000 0.774 542 S HN 1.270 nan 8.310 nan 0.000 0.510 543 W N 1.362 122.505 121.300 -0.262 0.000 3.256 543 W HA 0.582 5.244 4.660 0.002 0.000 0.269 543 W C 0.509 176.879 176.519 -0.248 0.000 1.310 543 W CA -0.014 57.195 57.345 -0.226 0.000 1.673 543 W CB -0.554 28.782 29.460 -0.207 0.000 1.115 543 W HN 0.190 nan 8.180 nan 0.000 0.686 544 T N -0.688 113.563 114.554 -0.506 0.000 2.886 544 T HA 0.158 4.510 4.350 0.003 0.000 0.330 544 T C 0.138 174.554 174.700 -0.473 0.000 1.488 544 T CA -0.526 61.351 62.100 -0.372 0.000 1.054 544 T CB 0.898 69.639 68.868 -0.211 0.000 1.348 544 T HN 0.070 nan 8.240 nan 0.000 0.489 545 H N 1.315 120.295 119.070 -0.150 0.000 2.465 545 H HA 0.307 4.865 4.556 0.003 0.000 0.289 545 H C 1.197 176.440 175.328 -0.143 0.000 1.022 545 H CA 1.050 57.012 56.048 -0.143 0.000 1.340 545 H CB 0.413 30.123 29.762 -0.086 0.000 1.437 545 H HN 0.662 nan 8.280 nan 0.000 0.539 546 S N -1.338 114.356 115.700 -0.010 0.000 2.651 546 S HA 0.602 5.073 4.470 0.003 0.000 0.279 546 S C 0.287 174.860 174.600 -0.045 0.000 1.148 546 S CA -0.106 58.072 58.200 -0.036 0.000 0.837 546 S CB 3.088 66.287 63.200 -0.002 0.000 1.138 546 S HN 0.618 nan 8.310 nan 0.000 0.478 547 G N -0.531 108.248 108.800 -0.036 0.000 2.760 547 G HA2 0.432 4.394 3.960 0.003 0.000 0.246 547 G HA3 0.432 4.394 3.960 0.003 0.000 0.246 547 G C 0.624 175.511 174.900 -0.022 0.000 1.359 547 G CA 0.145 45.239 45.100 -0.012 0.000 0.861 547 G HN 2.853 nan 8.290 nan 0.000 0.541 548 G N -1.166 107.653 108.800 0.031 0.000 2.757 548 G HA2 0.545 4.507 3.960 0.003 0.000 0.638 548 G HA3 0.545 4.507 3.960 0.003 0.000 0.638 548 G C -0.289 174.642 174.900 0.052 0.000 1.344 548 G CA 0.882 46.023 45.100 0.069 0.000 0.855 548 G HN 2.556 nan 8.290 nan 0.000 0.537 549 E N -1.661 118.600 120.200 0.101 0.000 2.454 549 E HA 0.777 5.128 4.350 0.003 0.000 0.279 549 E C -0.874 175.841 176.600 0.191 0.000 1.029 549 E CA -1.037 55.393 56.400 0.050 0.000 0.831 549 E CB 2.074 31.716 29.700 -0.097 0.000 1.405 549 E HN 1.787 nan 8.360 nan 0.000 0.463 550 Y N -1.718 118.564 120.300 -0.031 0.000 2.655 550 Y HA 0.717 5.268 4.550 0.003 0.000 0.336 550 Y C -1.958 173.946 175.900 0.006 0.000 1.154 550 Y CA -1.268 56.922 58.100 0.151 0.000 1.055 550 Y CB 1.236 39.883 38.460 0.311 0.000 1.295 550 Y HN 0.545 nan 8.280 nan 0.000 0.465 551 Y N 1.328 121.818 120.300 0.318 0.000 2.545 551 Y HA 0.725 5.277 4.550 0.003 0.000 0.348 551 Y C -0.776 175.288 175.900 0.273 0.000 1.002 551 Y CA -1.531 56.674 58.100 0.175 0.000 1.039 551 Y CB 2.364 40.859 38.460 0.059 0.000 1.271 551 Y HN 0.576 nan 8.280 nan 0.000 0.467 552 I N 2.095 122.898 120.570 0.390 0.000 2.439 552 I HA 0.342 4.514 4.170 0.003 0.000 0.283 552 I C -0.892 175.340 176.117 0.192 0.000 1.023 552 I CA -0.396 61.088 61.300 0.307 0.000 1.100 552 I CB 1.505 39.715 38.000 0.350 0.000 1.238 552 I HN 0.502 nan 8.210 nan 0.000 0.445 553 S N 3.871 119.643 115.700 0.120 0.000 2.433 553 S HA 0.477 4.949 4.470 0.003 0.000 0.310 553 S C -0.112 174.511 174.600 0.038 0.000 1.097 553 S CA -0.565 57.659 58.200 0.041 0.000 1.103 553 S CB 1.530 64.709 63.200 -0.036 0.000 0.992 553 S HN 0.504 nan 8.310 nan 0.000 0.469 554 T N 2.502 117.075 114.554 0.031 0.000 2.829 554 T HA 0.347 4.698 4.350 0.003 0.000 0.282 554 T C 0.054 174.764 174.700 0.016 0.000 0.990 554 T CA -0.512 61.606 62.100 0.031 0.000 1.028 554 T CB 1.076 69.967 68.868 0.039 0.000 0.951 554 T HN 0.332 nan 8.240 nan 0.000 0.460 555 V N 5.813 125.738 119.914 0.018 0.000 2.405 555 V HA 0.206 4.328 4.120 0.003 0.000 0.264 555 V C 0.284 176.387 176.094 0.016 0.000 1.048 555 V CA -0.304 62.006 62.300 0.017 0.000 0.966 555 V CB 0.049 31.882 31.823 0.017 0.000 1.015 555 V HN 0.757 nan 8.190 nan 0.000 0.477 556 M N 3.081 122.691 119.600 0.016 0.000 2.494 556 M HA 0.388 4.870 4.480 0.003 0.000 0.300 556 M C 1.194 177.505 176.300 0.019 0.000 1.189 556 M CA -0.698 54.612 55.300 0.017 0.000 0.982 556 M CB 0.874 33.484 32.600 0.017 0.000 1.534 556 M HN 0.599 nan 8.290 nan 0.000 0.488 557 E N 1.279 121.491 120.200 0.019 0.000 2.072 557 E HA -0.058 4.294 4.350 0.003 0.000 0.190 557 E C -0.639 175.977 176.600 0.026 0.000 0.982 557 E CA 1.521 57.932 56.400 0.020 0.000 0.803 557 E CB 0.264 29.974 29.700 0.017 0.000 0.755 557 E HN 0.684 nan 8.360 nan 0.000 0.453 558 D N -0.921 119.497 120.400 0.030 0.000 2.269 558 D HA 0.292 4.934 4.640 0.003 0.000 0.244 558 D C -1.042 175.288 176.300 0.049 0.000 0.992 558 D CA -0.664 53.361 54.000 0.042 0.000 0.894 558 D CB 2.147 42.973 40.800 0.044 0.000 1.248 558 D HN -0.142 nan 8.370 nan 0.000 0.468 559 V N 1.586 121.542 119.914 0.071 0.000 2.901 559 V HA -0.022 4.100 4.120 0.003 0.000 0.307 559 V C 0.353 176.498 176.094 0.084 0.000 1.084 559 V CA 0.281 62.629 62.300 0.080 0.000 1.184 559 V CB 0.744 32.652 31.823 0.142 0.000 0.941 559 V HN 0.577 nan 8.190 nan 0.000 0.493 560 D N 3.428 123.857 120.400 0.049 0.000 2.339 560 D HA 0.084 4.726 4.640 0.003 0.000 0.241 560 D C 1.064 177.420 176.300 0.094 0.000 1.183 560 D CA -0.334 53.697 54.000 0.051 0.000 0.859 560 D CB 1.260 42.068 40.800 0.013 0.000 1.067 560 D HN 0.546 nan 8.370 nan 0.000 0.484 561 E N 1.850 122.149 120.200 0.164 0.000 2.160 561 E HA -0.167 4.184 4.350 0.003 0.000 0.195 561 E C 1.779 178.532 176.600 0.256 0.000 0.991 561 E CA 0.812 57.389 56.400 0.295 0.000 0.810 561 E CB -0.294 29.527 29.700 0.202 0.000 0.742 561 E HN 0.602 nan 8.360 nan 0.000 0.466 562 S N 0.586 116.365 115.700 0.132 0.000 2.537 562 S HA -0.060 4.411 4.470 0.003 0.000 0.240 562 S C 1.971 176.620 174.600 0.081 0.000 0.981 562 S CA 0.469 58.729 58.200 0.100 0.000 0.948 562 S CB -0.443 62.794 63.200 0.061 0.000 0.759 562 S HN 0.205 nan 8.310 nan 0.000 0.531 563 L N -0.715 120.525 121.223 0.029 0.000 2.341 563 L HA 0.278 4.619 4.340 0.003 0.000 0.214 563 L C 0.556 177.356 176.870 -0.117 0.000 1.115 563 L CA 0.078 54.892 54.840 -0.043 0.000 0.820 563 L CB -0.360 41.651 42.059 -0.080 0.000 0.944 563 L HN 0.259 nan 8.230 nan 0.000 0.452 564 F N -0.132 119.852 119.950 0.056 0.000 2.440 564 F HA 0.083 4.611 4.527 0.003 0.000 0.323 564 F C 1.402 177.217 175.800 0.024 0.000 1.192 564 F CA -0.237 57.783 58.000 0.034 0.000 1.252 564 F CB 0.446 39.464 39.000 0.029 0.000 1.214 564 F HN -0.219 nan 8.300 nan 0.000 0.578 565 S N 1.557 117.401 115.700 0.239 0.000 2.579 565 S HA 0.212 4.684 4.470 0.003 0.000 0.275 565 S C -1.790 172.882 174.600 0.119 0.000 1.345 565 S CA -1.060 57.218 58.200 0.130 0.000 1.031 565 S CB 0.204 63.463 63.200 0.099 0.000 0.892 565 S HN 0.327 nan 8.310 nan 0.000 0.529 578 V N 0.620 120.531 119.914 -0.004 0.000 2.732 578 V HA 0.326 4.448 4.120 0.003 0.000 0.297 578 V C 0.645 176.614 176.094 -0.207 0.000 1.060 578 V CA -0.353 61.868 62.300 -0.130 0.000 1.038 578 V CB 1.702 33.371 31.823 -0.256 0.000 1.003 578 V HN 0.033 nan 8.190 nan 0.000 0.481 579 K N 2.036 122.310 120.400 -0.209 0.000 2.118 579 K HA 0.554 4.876 4.320 0.003 0.000 0.254 579 K C -1.429 174.979 176.600 -0.321 0.000 0.961 579 K CA -0.506 55.703 56.287 -0.131 0.000 0.876 579 K CB 1.604 34.080 32.500 -0.040 0.000 1.077 579 K HN 0.544 nan 8.250 nan 0.000 0.440 580 Y N -0.262 120.037 120.300 -0.002 0.000 2.534 580 Y HA 0.223 4.774 4.550 0.003 0.000 0.329 580 Y C 1.113 177.016 175.900 0.006 0.000 1.154 580 Y CA -0.800 57.312 58.100 0.021 0.000 1.192 580 Y CB 0.824 39.323 38.460 0.065 0.000 1.275 580 Y HN 0.491 nan 8.280 nan 0.000 0.491 581 T N 0.000 114.649 114.554 0.158 0.000 3.816 581 T HA 0.000 4.352 4.350 0.003 0.000 0.228 581 T CA 0.000 62.146 62.100 0.077 0.000 1.349 581 T CB 0.000 68.903 68.868 0.059 0.000 0.612 581 T HN 0.000 nan 8.240 nan 0.000 0.658