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 3d7t_1_B DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGC FGEVWMGTWN GTTRVAIKTL KPGTMSPEAF DATA SEQUENCE LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV TEYMSKGSLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL DATA SEQUENCE ARLIXXXXXX XXXXXKFPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT DATA SEQUENCE KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKDPEERP DATA SEQUENCE TFEYLQAFLE DYFTSTEPQY QPGENL 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 258 D HA 0.000 nan 4.640 nan 0.000 0.175 258 D C 0.000 176.374 176.300 0.124 0.000 2.045 258 D CA 0.000 54.072 54.000 0.120 0.000 0.868 258 D CB 0.000 40.890 40.800 0.150 0.000 0.688 259 A N -0.324 122.552 122.820 0.092 0.000 3.682 259 A HA -0.221 4.099 4.320 -0.000 0.000 0.230 259 A C 1.194 178.768 177.584 -0.017 0.000 0.840 259 A CA 1.420 53.466 52.037 0.016 0.000 1.755 259 A CB -2.702 16.272 19.000 -0.044 0.000 0.877 259 A HN 0.320 nan 8.150 nan 0.000 0.708 260 W N 1.288 122.615 121.300 0.044 0.000 3.077 260 W HA 0.440 5.100 4.660 -0.000 0.000 0.245 260 W C 1.080 177.624 176.519 0.041 0.000 1.316 260 W CA 0.866 58.239 57.345 0.046 0.000 1.537 260 W CB 0.190 29.666 29.460 0.025 0.000 1.131 260 W HN 0.612 nan 8.180 nan 0.000 0.695 261 E N 1.533 121.861 120.200 0.214 0.000 2.349 261 E HA 0.387 4.736 4.350 -0.000 0.000 0.265 261 E C 0.002 176.685 176.600 0.138 0.000 1.064 261 E CA -0.178 56.313 56.400 0.150 0.000 0.886 261 E CB 0.514 30.278 29.700 0.107 0.000 1.036 261 E HN 0.168 nan 8.360 nan 0.000 0.413 262 I N -0.594 120.050 120.570 0.124 0.000 3.095 262 I HA 0.656 4.826 4.170 -0.000 0.000 0.310 262 I C -2.599 173.586 176.117 0.114 0.000 1.196 262 I CA -2.658 58.731 61.300 0.148 0.000 0.985 262 I CB 2.404 40.531 38.000 0.211 0.000 1.250 262 I HN 0.364 nan 8.210 nan 0.000 0.446 263 P HA 0.358 nan 4.420 nan 0.000 0.284 263 P C -0.159 177.207 177.300 0.110 0.000 1.253 263 P CA -0.371 62.783 63.100 0.090 0.000 0.800 263 P CB 1.557 33.306 31.700 0.081 0.000 0.961 264 R N 1.113 121.660 120.500 0.078 0.000 2.276 264 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 264 R C 1.473 177.839 176.300 0.110 0.000 1.161 264 R CA 1.700 57.861 56.100 0.102 0.000 1.007 264 R CB -0.128 30.200 30.300 0.046 0.000 0.867 264 R HN 0.589 nan 8.270 nan 0.000 0.472 265 E N -0.892 119.365 120.200 0.094 0.000 2.170 265 E HA -0.022 4.327 4.350 -0.000 0.000 0.191 265 E C 1.781 178.452 176.600 0.119 0.000 0.981 265 E CA 0.678 57.129 56.400 0.084 0.000 0.830 265 E CB 0.000 29.735 29.700 0.057 0.000 0.775 265 E HN 0.031 nan 8.360 nan 0.000 0.470 266 S N 0.360 116.166 115.700 0.176 0.000 2.413 266 S HA -0.140 4.330 4.470 -0.000 0.000 0.237 266 S C 0.647 175.441 174.600 0.323 0.000 1.044 266 S CA 0.879 59.251 58.200 0.287 0.000 1.024 266 S CB -0.197 63.312 63.200 0.515 0.000 0.829 266 S HN 0.142 nan 8.310 nan 0.000 0.475 267 L N 0.850 122.208 121.223 0.224 0.000 2.309 267 L HA 0.627 4.967 4.340 -0.000 0.000 0.282 267 L C -0.122 176.794 176.870 0.077 0.000 1.036 267 L CA -0.757 54.177 54.840 0.156 0.000 0.806 267 L CB 1.293 43.406 42.059 0.091 0.000 1.220 267 L HN -0.085 nan 8.230 nan 0.000 0.429 268 R N 2.441 122.970 120.500 0.047 0.000 2.476 268 R HA 0.534 4.874 4.340 -0.000 0.000 0.305 268 R C -1.516 174.758 176.300 -0.043 0.000 0.965 268 R CA -0.513 55.587 56.100 -0.002 0.000 0.867 268 R CB 1.172 31.485 30.300 0.020 0.000 1.176 268 R HN 0.401 nan 8.270 nan 0.000 0.447 269 L N 4.257 125.397 121.223 -0.139 0.000 2.278 269 L HA 0.353 4.693 4.340 -0.000 0.000 0.287 269 L C 0.858 177.700 176.870 -0.047 0.000 1.072 269 L CA 0.576 55.293 54.840 -0.206 0.000 0.819 269 L CB 1.401 43.062 42.059 -0.663 0.000 1.176 269 L HN 0.789 nan 8.230 nan 0.000 0.435 270 E N 1.855 122.178 120.200 0.205 0.000 2.182 270 E HA 0.227 4.577 4.350 -0.000 0.000 0.195 270 E C -0.565 176.273 176.600 0.396 0.000 0.933 270 E CA 0.149 56.688 56.400 0.230 0.000 0.940 270 E CB 0.560 30.321 29.700 0.102 0.000 0.945 270 E HN 0.272 nan 8.360 nan 0.000 0.477 271 V N 2.227 122.323 119.914 0.303 0.000 2.487 271 V HA 0.203 4.323 4.120 -0.000 0.000 0.298 271 V C -0.462 175.442 176.094 -0.318 0.000 1.028 271 V CA -1.000 61.325 62.300 0.041 0.000 0.860 271 V CB 1.637 33.449 31.823 -0.018 0.000 0.991 271 V HN 0.100 nan 8.190 nan 0.000 0.427 272 K N 3.482 123.265 120.400 -1.029 0.000 2.350 272 K HA 0.408 4.727 4.320 -0.000 0.000 0.279 272 K C 0.126 176.375 176.600 -0.585 0.000 1.027 272 K CA -0.130 55.299 56.287 -1.430 0.000 0.969 272 K CB 0.773 32.266 32.500 -1.678 0.000 0.954 272 K HN 0.657 nan 8.250 nan 0.000 0.474 273 L N 2.421 123.399 121.223 -0.410 0.000 2.577 273 L HA 0.374 4.713 4.340 -0.000 0.000 0.225 273 L C 0.962 177.769 176.870 -0.106 0.000 1.053 273 L CA 0.157 54.904 54.840 -0.155 0.000 0.866 273 L CB 0.797 42.844 42.059 -0.020 0.000 1.132 273 L HN 0.905 nan 8.230 nan 0.000 0.486 274 G N -1.315 107.412 108.800 -0.123 0.000 2.495 274 G HA2 0.449 4.409 3.960 -0.000 0.000 0.294 274 G HA3 0.449 4.409 3.960 -0.000 0.000 0.294 274 G C -1.798 173.061 174.900 -0.068 0.000 1.397 274 G CA -0.424 44.640 45.100 -0.060 0.000 0.790 274 G HN -0.136 nan 8.290 nan 0.000 0.486 275 Q N -1.621 118.137 119.800 -0.070 0.000 3.274 275 Q HA 0.783 5.123 4.340 -0.000 0.000 0.303 275 Q C -0.067 175.777 176.000 -0.260 0.000 1.005 275 Q CA -0.390 55.308 55.803 -0.175 0.000 0.831 275 Q CB 2.603 31.257 28.738 -0.140 0.000 1.538 275 Q HN 1.667 nan 8.270 nan 0.000 0.481 276 G N -0.817 107.763 108.800 -0.366 0.000 2.361 276 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.305 276 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.305 276 G C -0.187 174.470 174.900 -0.405 0.000 1.367 276 G CA -0.423 44.464 45.100 -0.356 0.000 0.951 276 G HN 0.701 nan 8.290 nan 0.000 0.615 277 C N 0.049 119.264 119.300 -0.141 0.000 2.425 277 C HA 0.037 4.496 4.460 -0.000 0.000 0.277 277 C C 2.777 177.734 174.990 -0.055 0.000 1.280 277 C CA 2.211 61.196 59.018 -0.055 0.000 1.744 277 C CB -1.969 25.805 27.740 0.056 0.000 1.989 277 C HN 0.753 nan 8.230 nan 0.000 0.491 278 F N 0.775 120.765 119.950 0.067 0.000 2.325 278 F HA 0.421 4.948 4.527 -0.000 0.000 0.299 278 F C 1.217 177.052 175.800 0.058 0.000 1.090 278 F CA 1.057 59.112 58.000 0.091 0.000 1.392 278 F CB -0.795 38.323 39.000 0.197 0.000 1.053 278 F HN 0.353 nan 8.300 nan 0.000 0.521 279 G N -0.302 108.134 108.800 -0.607 0.000 2.350 279 G HA2 0.222 4.182 3.960 -0.000 0.000 0.085 279 G HA3 0.222 4.182 3.960 -0.000 0.000 0.085 279 G C -1.349 173.293 174.900 -0.430 0.000 1.159 279 G CA -0.336 44.594 45.100 -0.284 0.000 1.146 279 G HN 0.328 nan 8.290 nan 0.000 0.449 280 E N -1.589 118.623 120.200 0.020 0.000 2.446 280 E HA 0.633 4.983 4.350 -0.000 0.000 0.276 280 E C -1.538 175.269 176.600 0.346 0.000 0.969 280 E CA -0.860 55.610 56.400 0.117 0.000 0.800 280 E CB 3.108 32.941 29.700 0.222 0.000 1.341 280 E HN 0.434 nan 8.360 nan 0.000 0.460 281 V N 0.973 121.003 119.914 0.194 0.000 2.638 281 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 281 V C -1.437 174.671 176.094 0.022 0.000 1.052 281 V CA -0.799 61.618 62.300 0.195 0.000 0.885 281 V CB 1.140 33.065 31.823 0.171 0.000 0.999 281 V HN 0.597 nan 8.190 nan 0.000 0.424 282 W N 3.588 124.881 121.300 -0.011 0.000 2.844 282 W HA 0.671 5.331 4.660 -0.000 0.000 0.340 282 W C -0.016 176.452 176.519 -0.084 0.000 1.093 282 W CA -0.658 56.657 57.345 -0.050 0.000 1.212 282 W CB 1.968 31.373 29.460 -0.092 0.000 1.422 282 W HN 0.344 nan 8.180 nan 0.000 0.515 283 M N 2.985 122.632 119.600 0.079 0.000 2.216 283 M HA 0.613 5.092 4.480 -0.000 0.000 0.356 283 M C -0.001 176.304 176.300 0.007 0.000 1.205 283 M CA 0.505 55.731 55.300 -0.124 0.000 1.122 283 M CB 0.404 32.769 32.600 -0.392 0.000 1.571 283 M HN 0.672 nan 8.290 nan 0.000 0.464 284 G N 2.607 111.381 108.800 -0.043 0.000 2.727 284 G HA2 0.648 4.608 3.960 -0.000 0.000 0.289 284 G HA3 0.648 4.608 3.960 -0.000 0.000 0.289 284 G C -1.667 173.250 174.900 0.028 0.000 1.418 284 G CA -0.489 44.617 45.100 0.011 0.000 0.818 284 G HN 0.607 nan 8.290 nan 0.000 0.486 285 T N -0.300 114.293 114.554 0.064 0.000 2.823 285 T HA 0.451 4.801 4.350 -0.000 0.000 0.279 285 T C -1.577 173.250 174.700 0.211 0.000 0.998 285 T CA -0.235 61.931 62.100 0.111 0.000 0.994 285 T CB 2.049 70.958 68.868 0.068 0.000 0.960 285 T HN 0.495 nan 8.240 nan 0.000 0.448 286 W N 3.652 124.958 121.300 0.010 0.000 2.318 286 W HA 0.426 5.086 4.660 -0.000 0.000 0.315 286 W C -0.179 176.338 176.519 -0.004 0.000 1.033 286 W CA -1.622 55.731 57.345 0.014 0.000 1.275 286 W CB -0.862 28.619 29.460 0.035 0.000 1.250 286 W HN 0.970 nan 8.180 nan 0.000 0.421 287 N N 3.729 122.411 118.700 -0.029 0.000 2.780 287 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 287 N C 1.082 176.537 175.510 -0.093 0.000 1.102 287 N CA 0.854 53.801 53.050 -0.171 0.000 0.697 287 N CB -1.175 37.049 38.487 -0.439 0.000 1.028 287 N HN 1.013 nan 8.380 nan 0.000 0.554 288 G N -0.912 107.882 108.800 -0.011 0.000 2.230 288 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.270 288 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.270 288 G C 0.943 175.830 174.900 -0.021 0.000 0.987 288 G CA 2.133 47.229 45.100 -0.007 0.000 0.664 288 G HN 0.967 nan 8.290 nan 0.000 0.539 289 T N -4.474 110.051 114.554 -0.048 0.000 2.958 289 T HA 0.434 4.784 4.350 -0.000 0.000 0.256 289 T C 0.656 175.342 174.700 -0.024 0.000 0.983 289 T CA 1.168 63.235 62.100 -0.054 0.000 0.924 289 T CB 0.842 69.645 68.868 -0.108 0.000 1.136 289 T HN 0.466 nan 8.240 nan 0.000 0.506 290 T N 2.070 116.634 114.554 0.015 0.000 2.848 290 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 290 T C -0.663 174.130 174.700 0.156 0.000 0.995 290 T CA -0.719 61.430 62.100 0.081 0.000 0.970 290 T CB 2.312 71.227 68.868 0.079 0.000 0.976 290 T HN 0.139 nan 8.240 nan 0.000 0.441 291 R N 1.842 122.430 120.500 0.148 0.000 2.389 291 R HA 0.568 4.907 4.340 -0.000 0.000 0.295 291 R C -0.061 176.376 176.300 0.229 0.000 1.075 291 R CA -0.284 55.890 56.100 0.122 0.000 1.005 291 R CB 0.456 30.815 30.300 0.098 0.000 0.987 291 R HN 0.583 nan 8.270 nan 0.000 0.452 292 V N -0.694 119.312 119.914 0.154 0.000 3.160 292 V HA 0.866 4.986 4.120 -0.000 0.000 0.310 292 V C -0.852 175.288 176.094 0.077 0.000 1.181 292 V CA -1.320 61.116 62.300 0.227 0.000 1.047 292 V CB 1.997 33.975 31.823 0.259 0.000 1.068 292 V HN 0.784 nan 8.190 nan 0.000 0.441 293 A N 2.090 124.970 122.820 0.100 0.000 2.317 293 A HA 0.910 5.230 4.320 -0.000 0.000 0.327 293 A C -0.623 176.968 177.584 0.013 0.000 1.178 293 A CA -0.667 51.416 52.037 0.075 0.000 0.817 293 A CB 0.651 19.737 19.000 0.144 0.000 1.189 293 A HN 0.875 nan 8.150 nan 0.000 0.489 294 I N 2.315 122.897 120.570 0.021 0.000 2.355 294 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 294 I C 0.205 176.351 176.117 0.047 0.000 0.999 294 I CA -0.413 60.858 61.300 -0.048 0.000 1.163 294 I CB 1.633 39.507 38.000 -0.209 0.000 1.316 294 I HN 0.611 nan 8.210 nan 0.000 0.454 295 K N 5.062 125.503 120.400 0.069 0.000 2.201 295 K HA 0.474 4.794 4.320 -0.000 0.000 0.278 295 K C -0.380 176.475 176.600 0.425 0.000 1.027 295 K CA -0.287 56.127 56.287 0.212 0.000 0.909 295 K CB 1.280 33.792 32.500 0.021 0.000 1.062 295 K HN 0.738 nan 8.250 nan 0.000 0.465 296 T N 1.824 116.700 114.554 0.537 0.000 2.824 296 T HA 0.298 4.648 4.350 -0.000 0.000 0.282 296 T C -0.671 174.154 174.700 0.208 0.000 0.993 296 T CA -1.024 61.333 62.100 0.427 0.000 0.967 296 T CB 1.114 70.181 68.868 0.331 0.000 0.960 296 T HN 0.344 nan 8.240 nan 0.000 0.441 297 L N 3.042 124.077 121.223 -0.312 0.000 2.315 297 L HA 0.426 4.766 4.340 -0.000 0.000 0.283 297 L C 0.483 177.231 176.870 -0.203 0.000 1.089 297 L CA -0.162 54.312 54.840 -0.611 0.000 0.833 297 L CB 0.285 41.700 42.059 -1.073 0.000 1.170 297 L HN 0.812 nan 8.230 nan 0.000 0.442 298 K N 7.440 127.782 120.400 -0.097 0.000 2.338 298 K HA 0.301 4.621 4.320 -0.000 0.000 0.290 298 K C -2.292 174.262 176.600 -0.077 0.000 1.069 298 K CA -1.639 54.612 56.287 -0.060 0.000 0.941 298 K CB 0.594 33.068 32.500 -0.044 0.000 1.023 298 K HN 0.410 nan 8.250 nan 0.000 0.477 299 P HA -0.032 nan 4.420 nan 0.000 0.262 299 P C 0.424 177.695 177.300 -0.048 0.000 1.182 299 P CA 0.770 63.826 63.100 -0.074 0.000 0.761 299 P CB 0.761 32.423 31.700 -0.063 0.000 0.795 300 G N 1.900 110.675 108.800 -0.043 0.000 2.241 300 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 300 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 300 G C 1.157 176.050 174.900 -0.012 0.000 0.998 300 G CA 0.758 45.844 45.100 -0.024 0.000 0.621 300 G HN 0.607 nan 8.290 nan 0.000 0.519 301 T N -0.696 113.851 114.554 -0.011 0.000 2.571 301 T HA 0.353 4.703 4.350 -0.000 0.000 0.255 301 T C 1.657 176.377 174.700 0.033 0.000 1.100 301 T CA 1.942 64.050 62.100 0.014 0.000 1.199 301 T CB -0.279 68.604 68.868 0.025 0.000 0.870 301 T HN 1.260 nan 8.240 nan 0.000 0.399 302 M N 1.150 120.777 119.600 0.046 0.000 2.821 302 M HA 0.684 5.164 4.480 -0.000 0.000 0.304 302 M C -0.387 175.933 176.300 0.033 0.000 1.233 302 M CA -1.193 54.144 55.300 0.062 0.000 0.851 302 M CB 1.903 34.578 32.600 0.125 0.000 1.723 302 M HN 0.287 nan 8.290 nan 0.000 0.493 303 S N -0.760 114.968 115.700 0.047 0.000 2.562 303 S HA 0.384 4.854 4.470 -0.000 0.000 0.275 303 S C -2.243 172.392 174.600 0.058 0.000 1.281 303 S CA -1.071 57.147 58.200 0.031 0.000 1.045 303 S CB 0.728 63.944 63.200 0.027 0.000 0.962 303 S HN 0.570 nan 8.310 nan 0.000 0.503 304 P HA -0.194 nan 4.420 nan 0.000 0.218 304 P C 1.133 178.498 177.300 0.108 0.000 1.152 304 P CA 1.551 64.684 63.100 0.054 0.000 0.857 304 P CB 0.066 31.772 31.700 0.009 0.000 0.787 305 E N -0.715 119.524 120.200 0.065 0.000 2.028 305 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 305 E C 2.186 178.816 176.600 0.050 0.000 0.984 305 E CA 1.130 57.558 56.400 0.047 0.000 0.800 305 E CB -0.676 29.039 29.700 0.025 0.000 0.758 305 E HN 0.130 nan 8.360 nan 0.000 0.448 306 A N 1.207 124.062 122.820 0.058 0.000 1.940 306 A HA -0.207 4.112 4.320 -0.000 0.000 0.219 306 A C 1.934 179.552 177.584 0.056 0.000 1.176 306 A CA 1.166 53.229 52.037 0.044 0.000 0.631 306 A CB -0.703 18.327 19.000 0.051 0.000 0.814 306 A HN 0.246 nan 8.150 nan 0.000 0.446 307 F N 0.400 120.319 119.950 -0.051 0.000 1.990 307 F HA -0.108 4.419 4.527 -0.000 0.000 0.294 307 F C 1.880 177.621 175.800 -0.098 0.000 1.177 307 F CA 1.932 59.888 58.000 -0.073 0.000 1.167 307 F CB -0.620 38.357 39.000 -0.038 0.000 0.971 307 F HN 0.102 nan 8.300 nan 0.000 0.483 308 L N 0.452 121.729 121.223 0.089 0.000 2.556 308 L HA -0.216 4.124 4.340 -0.000 0.000 0.230 308 L C 2.096 178.888 176.870 -0.131 0.000 1.163 308 L CA 0.864 55.672 54.840 -0.054 0.000 0.819 308 L CB -0.704 41.386 42.059 0.052 0.000 0.939 308 L HN 0.378 nan 8.230 nan 0.000 0.452 309 Q N 0.549 120.278 119.800 -0.118 0.000 2.245 309 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 309 Q C 1.855 177.742 176.000 -0.188 0.000 0.955 309 Q CA 1.256 56.987 55.803 -0.121 0.000 0.870 309 Q CB 0.080 28.771 28.738 -0.078 0.000 0.945 309 Q HN 0.456 nan 8.270 nan 0.000 0.461 310 E N -0.941 119.094 120.200 -0.275 0.000 2.265 310 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 310 E C 0.949 177.339 176.600 -0.350 0.000 0.996 310 E CA 0.826 57.020 56.400 -0.342 0.000 0.832 310 E CB 0.034 29.436 29.700 -0.496 0.000 0.756 310 E HN 0.430 nan 8.360 nan 0.000 0.491 311 A N 0.034 122.648 122.820 -0.344 0.000 2.348 311 A HA 0.041 4.361 4.320 -0.000 0.000 0.224 311 A C 1.675 179.067 177.584 -0.320 0.000 1.227 311 A CA -0.183 51.646 52.037 -0.348 0.000 0.885 311 A CB 0.293 19.074 19.000 -0.365 0.000 0.933 311 A HN -0.006 nan 8.150 nan 0.000 0.506 312 Q N 0.184 119.839 119.800 -0.242 0.000 1.993 312 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 312 Q C 2.273 178.162 176.000 -0.186 0.000 0.984 312 Q CA 2.001 57.687 55.803 -0.194 0.000 0.837 312 Q CB -0.868 27.801 28.738 -0.115 0.000 0.902 312 Q HN 0.446 nan 8.270 nan 0.000 0.423 313 V N 0.760 120.586 119.914 -0.148 0.000 2.380 313 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 313 V C 2.170 178.154 176.094 -0.184 0.000 1.063 313 V CA 1.888 64.116 62.300 -0.120 0.000 1.055 313 V CB -0.578 31.181 31.823 -0.106 0.000 0.657 313 V HN 0.279 nan 8.190 nan 0.000 0.455 314 M N -0.582 118.874 119.600 -0.240 0.000 2.659 314 M HA 0.043 4.523 4.480 -0.000 0.000 0.243 314 M C 1.666 177.781 176.300 -0.309 0.000 1.111 314 M CA 1.218 56.366 55.300 -0.254 0.000 1.070 314 M CB -0.631 31.804 32.600 -0.275 0.000 1.525 314 M HN 0.227 nan 8.290 nan 0.000 0.517 315 K N -0.844 119.343 120.400 -0.355 0.000 2.167 315 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 315 K C 1.627 178.247 176.600 0.034 0.000 1.052 315 K CA 0.647 56.731 56.287 -0.338 0.000 0.956 315 K CB 0.149 32.424 32.500 -0.375 0.000 0.735 315 K HN 0.155 nan 8.250 nan 0.000 0.451 316 K N 0.958 121.354 120.400 -0.006 0.000 2.044 316 K HA 0.107 4.427 4.320 -0.000 0.000 0.204 316 K C 1.148 177.783 176.600 0.058 0.000 1.045 316 K CA 0.542 56.862 56.287 0.056 0.000 0.951 316 K CB -0.272 32.255 32.500 0.045 0.000 0.738 316 K HN 0.073 nan 8.250 nan 0.000 0.443 317 L N 1.551 122.765 121.223 -0.015 0.000 2.439 317 L HA 0.214 4.554 4.340 -0.000 0.000 0.269 317 L C 0.477 177.392 176.870 0.075 0.000 1.179 317 L CA -0.146 54.729 54.840 0.058 0.000 0.828 317 L CB 0.308 42.349 42.059 -0.030 0.000 1.106 317 L HN 0.098 nan 8.230 nan 0.000 0.467 318 R N 1.600 122.160 120.500 0.100 0.000 2.522 318 R HA 0.453 4.793 4.340 -0.000 0.000 0.273 318 R C -1.799 174.382 176.300 -0.199 0.000 1.133 318 R CA -0.812 55.286 56.100 -0.003 0.000 0.969 318 R CB 1.518 31.868 30.300 0.084 0.000 1.235 318 R HN 0.789 nan 8.270 nan 0.000 0.433 319 H N 1.016 119.851 119.070 -0.392 0.000 3.121 319 H HA 0.078 4.634 4.556 -0.000 0.000 0.337 319 H C -0.036 175.134 175.328 -0.265 0.000 1.198 319 H CA -0.385 55.348 56.048 -0.525 0.000 1.274 319 H CB 1.895 30.971 29.762 -1.144 0.000 1.954 319 H HN 0.724 nan 8.280 nan 0.000 0.531 320 E N 2.033 121.770 120.200 -0.771 0.000 2.130 320 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 320 E C 0.421 176.817 176.600 -0.341 0.000 0.998 320 E CA 1.147 57.264 56.400 -0.472 0.000 0.806 320 E CB 0.258 29.683 29.700 -0.459 0.000 0.738 320 E HN 0.323 nan 8.360 nan 0.000 0.459 321 K N 0.121 120.284 120.400 -0.394 0.000 2.446 321 K HA 0.154 4.473 4.320 -0.000 0.000 0.203 321 K C -0.539 176.085 176.600 0.039 0.000 1.027 321 K CA -0.088 56.161 56.287 -0.062 0.000 1.166 321 K CB 0.325 32.864 32.500 0.065 0.000 0.869 321 K HN 0.050 nan 8.250 nan 0.000 0.504 322 L N 0.774 121.995 121.223 -0.004 0.000 2.322 322 L HA 0.238 4.577 4.340 -0.000 0.000 0.281 322 L C -0.235 176.604 176.870 -0.052 0.000 1.014 322 L CA -0.738 54.093 54.840 -0.015 0.000 0.815 322 L CB 1.851 43.888 42.059 -0.037 0.000 1.247 322 L HN -0.225 nan 8.230 nan 0.000 0.421 323 V N 4.163 124.049 119.914 -0.047 0.000 2.475 323 V HA -0.003 4.117 4.120 -0.000 0.000 0.292 323 V C 0.525 176.546 176.094 -0.121 0.000 1.003 323 V CA -0.270 61.983 62.300 -0.078 0.000 1.120 323 V CB -0.255 31.531 31.823 -0.061 0.000 0.937 323 V HN 0.885 nan 8.190 nan 0.000 0.476 324 Q N 4.582 124.295 119.800 -0.147 0.000 2.256 324 Q HA 0.684 5.024 4.340 -0.000 0.000 0.232 324 Q C -0.620 175.201 176.000 -0.298 0.000 0.965 324 Q CA -0.957 54.759 55.803 -0.145 0.000 0.908 324 Q CB 1.718 30.456 28.738 0.001 0.000 1.209 324 Q HN 0.563 nan 8.270 nan 0.000 0.489 325 L N 1.737 122.845 121.223 -0.192 0.000 2.289 325 L HA 0.246 4.586 4.340 -0.000 0.000 0.285 325 L C -0.788 176.153 176.870 0.118 0.000 1.049 325 L CA -0.211 54.491 54.840 -0.229 0.000 0.804 325 L CB 0.749 42.582 42.059 -0.378 0.000 1.195 325 L HN 0.729 nan 8.230 nan 0.000 0.428 326 Y N 4.161 124.498 120.300 0.063 0.000 2.422 326 Y HA 0.707 5.257 4.550 -0.000 0.000 0.291 326 Y C 0.951 176.962 175.900 0.184 0.000 1.144 326 Y CA -0.076 58.106 58.100 0.136 0.000 1.208 326 Y CB -0.293 38.081 38.460 -0.142 0.000 1.195 326 Y HN 0.707 nan 8.280 nan 0.000 0.535 327 A N -0.615 122.287 122.820 0.137 0.000 2.567 327 A HA 0.610 4.930 4.320 -0.000 0.000 0.291 327 A C -1.517 176.082 177.584 0.025 0.000 1.048 327 A CA -0.140 51.973 52.037 0.126 0.000 0.661 327 A CB 0.588 19.496 19.000 -0.153 0.000 1.288 327 A HN 0.204 nan 8.150 nan 0.000 0.424 328 V N -1.563 118.407 119.914 0.093 0.000 3.113 328 V HA 0.960 5.080 4.120 -0.000 0.000 0.316 328 V C -1.087 175.061 176.094 0.090 0.000 1.125 328 V CA -0.765 61.578 62.300 0.072 0.000 1.026 328 V CB 1.874 33.728 31.823 0.053 0.000 1.080 328 V HN 1.254 nan 8.190 nan 0.000 0.444 329 V N 2.713 122.685 119.914 0.096 0.000 2.462 329 V HA 0.362 4.482 4.120 -0.000 0.000 0.288 329 V C 0.635 176.724 176.094 -0.008 0.000 1.020 329 V CA 0.240 62.562 62.300 0.037 0.000 0.857 329 V CB 1.136 32.964 31.823 0.008 0.000 1.013 329 V HN 1.018 nan 8.190 nan 0.000 0.431 330 S N 2.139 117.839 115.700 0.001 0.000 2.603 330 S HA 0.121 4.591 4.470 -0.000 0.000 0.220 330 S C 0.777 175.352 174.600 -0.042 0.000 0.967 330 S CA 0.053 58.254 58.200 0.001 0.000 0.920 330 S CB 0.181 63.394 63.200 0.021 0.000 0.773 330 S HN 0.823 nan 8.310 nan 0.000 0.529 331 E N 1.452 121.600 120.200 -0.086 0.000 4.126 331 E HA 0.161 4.511 4.350 -0.000 0.000 0.314 331 E C 1.059 177.574 176.600 -0.141 0.000 1.438 331 E CA -0.321 56.018 56.400 -0.102 0.000 1.682 331 E CB 0.294 29.932 29.700 -0.104 0.000 1.454 331 E HN 0.211 nan 8.360 nan 0.000 0.810 332 E N -0.023 120.094 120.200 -0.138 0.000 2.152 332 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 332 E C -1.556 174.945 176.600 -0.165 0.000 0.983 332 E CA 0.546 56.870 56.400 -0.127 0.000 0.818 332 E CB -0.606 29.037 29.700 -0.094 0.000 0.758 332 E HN 0.209 nan 8.360 nan 0.000 0.467 333 P HA 0.241 nan 4.420 nan 0.000 0.253 333 P C -0.373 176.612 177.300 -0.526 0.000 1.667 333 P CA -0.022 62.888 63.100 -0.318 0.000 1.118 333 P CB 0.241 31.748 31.700 -0.322 0.000 1.595 334 I N 2.983 123.356 120.570 -0.329 0.000 2.634 334 I HA 0.145 4.314 4.170 -0.000 0.000 0.284 334 I C 0.103 176.233 176.117 0.022 0.000 1.124 334 I CA 0.015 61.178 61.300 -0.229 0.000 1.417 334 I CB 0.251 38.154 38.000 -0.162 0.000 1.396 334 I HN 0.322 nan 8.210 nan 0.000 0.571 335 Y N 5.298 125.658 120.300 0.099 0.000 2.457 335 Y HA 0.538 5.088 4.550 -0.000 0.000 0.343 335 Y C -0.096 175.889 175.900 0.141 0.000 0.994 335 Y CA -1.099 57.083 58.100 0.136 0.000 1.031 335 Y CB 2.525 41.006 38.460 0.035 0.000 1.246 335 Y HN 0.317 nan 8.280 nan 0.000 0.449 336 I N 4.023 124.764 120.570 0.284 0.000 2.412 336 I HA 0.496 4.666 4.170 -0.000 0.000 0.296 336 I C -0.885 175.206 176.117 -0.043 0.000 0.987 336 I CA -1.125 60.191 61.300 0.025 0.000 1.180 336 I CB 1.769 39.667 38.000 -0.171 0.000 1.340 336 I HN 0.203 nan 8.210 nan 0.000 0.455 337 V N 4.521 124.371 119.914 -0.107 0.000 2.540 337 V HA 0.606 4.726 4.120 -0.000 0.000 0.302 337 V C -0.117 175.855 176.094 -0.205 0.000 1.035 337 V CA -0.286 61.924 62.300 -0.149 0.000 0.873 337 V CB 1.838 33.516 31.823 -0.241 0.000 0.992 337 V HN 0.844 nan 8.190 nan 0.000 0.428 338 T N 2.533 116.940 114.554 -0.245 0.000 2.812 338 T HA 0.425 4.775 4.350 -0.000 0.000 0.294 338 T C -0.600 173.763 174.700 -0.561 0.000 1.159 338 T CA -0.765 61.062 62.100 -0.456 0.000 1.008 338 T CB 2.057 70.764 68.868 -0.267 0.000 1.289 338 T HN 0.927 nan 8.240 nan 0.000 0.514 339 E N 0.513 120.308 120.200 -0.675 0.000 2.373 339 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 339 E C -1.230 175.396 176.600 0.044 0.000 1.073 339 E CA -0.620 55.630 56.400 -0.251 0.000 0.894 339 E CB 0.511 30.130 29.700 -0.135 0.000 1.008 339 E HN 0.529 nan 8.360 nan 0.000 0.420 340 Y N 3.689 124.012 120.300 0.038 0.000 2.383 340 Y HA 0.209 4.758 4.550 -0.000 0.000 0.344 340 Y C -0.700 175.209 175.900 0.014 0.000 0.986 340 Y CA -1.424 56.696 58.100 0.035 0.000 1.175 340 Y CB 0.905 39.411 38.460 0.077 0.000 1.152 340 Y HN 0.485 nan 8.280 nan 0.000 0.511 341 M N 6.280 125.682 119.600 -0.330 0.000 2.754 341 M HA 0.125 4.605 4.480 -0.000 0.000 0.327 341 M C 1.290 177.202 176.300 -0.647 0.000 1.288 341 M CA -0.099 54.964 55.300 -0.395 0.000 1.324 341 M CB -0.154 32.330 32.600 -0.193 0.000 1.169 341 M HN 0.791 nan 8.290 nan 0.000 0.494 342 S N 0.730 115.849 115.700 -0.969 0.000 2.461 342 S HA -0.140 4.330 4.470 -0.000 0.000 0.246 342 S C 1.360 175.766 174.600 -0.323 0.000 1.007 342 S CA 1.105 58.782 58.200 -0.871 0.000 0.976 342 S CB -0.089 62.822 63.200 -0.482 0.000 0.763 342 S HN 0.481 nan 8.310 nan 0.000 0.508 343 K N 1.319 121.550 120.400 -0.282 0.000 2.374 343 K HA 0.332 4.652 4.320 -0.000 0.000 0.196 343 K C 1.455 177.986 176.600 -0.114 0.000 1.023 343 K CA 0.561 56.738 56.287 -0.183 0.000 1.103 343 K CB -0.081 32.206 32.500 -0.356 0.000 0.848 343 K HN 0.523 nan 8.250 nan 0.000 0.528 344 G N 1.481 110.210 108.800 -0.117 0.000 2.553 344 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.242 344 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.242 344 G C -0.170 174.701 174.900 -0.049 0.000 1.277 344 G CA 0.014 45.089 45.100 -0.042 0.000 0.910 344 G HN 0.346 nan 8.290 nan 0.000 0.576 345 S N -0.354 115.343 115.700 -0.005 0.000 2.580 345 S HA 0.497 4.967 4.470 -0.000 0.000 0.274 345 S C 1.708 176.314 174.600 0.011 0.000 1.329 345 S CA 0.267 58.457 58.200 -0.017 0.000 1.036 345 S CB 1.439 64.628 63.200 -0.018 0.000 0.919 345 S HN 1.373 nan 8.310 nan 0.000 0.515 346 L N 2.095 123.311 121.223 -0.013 0.000 2.042 346 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 346 L C 2.318 179.253 176.870 0.108 0.000 1.076 346 L CA 1.494 56.357 54.840 0.038 0.000 0.749 346 L CB -0.477 41.581 42.059 -0.002 0.000 0.893 346 L HN 0.841 nan 8.230 nan 0.000 0.432 347 L N 0.107 121.361 121.223 0.052 0.000 1.994 347 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 347 L C 2.117 179.027 176.870 0.066 0.000 1.071 347 L CA 1.982 56.855 54.840 0.056 0.000 0.745 347 L CB -0.997 41.077 42.059 0.025 0.000 0.892 347 L HN 0.249 nan 8.230 nan 0.000 0.431 348 D N -0.830 119.608 120.400 0.064 0.000 2.116 348 D HA -0.279 4.361 4.640 -0.000 0.000 0.193 348 D C 2.073 178.424 176.300 0.085 0.000 0.998 348 D CA 1.729 55.766 54.000 0.062 0.000 0.836 348 D CB -0.392 40.446 40.800 0.063 0.000 0.951 348 D HN 0.405 nan 8.370 nan 0.000 0.449 349 F N 0.981 120.913 119.950 -0.031 0.000 2.095 349 F HA -0.192 4.334 4.527 -0.000 0.000 0.298 349 F C 2.071 177.847 175.800 -0.041 0.000 1.104 349 F CA 0.826 58.804 58.000 -0.037 0.000 1.232 349 F CB -0.279 38.700 39.000 -0.036 0.000 0.987 349 F HN -0.113 nan 8.300 nan 0.000 0.475 350 L N 0.714 121.956 121.223 0.032 0.000 2.081 350 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 350 L C 2.182 178.970 176.870 -0.136 0.000 1.080 350 L CA 1.776 56.578 54.840 -0.064 0.000 0.754 350 L CB -1.154 40.921 42.059 0.028 0.000 0.893 350 L HN 0.184 nan 8.230 nan 0.000 0.433 351 K N -1.148 119.194 120.400 -0.097 0.000 2.365 351 K HA 0.107 4.427 4.320 -0.000 0.000 0.197 351 K C 1.211 177.722 176.600 -0.147 0.000 1.042 351 K CA 0.416 56.647 56.287 -0.094 0.000 0.987 351 K CB -0.062 32.413 32.500 -0.041 0.000 0.779 351 K HN 0.365 nan 8.250 nan 0.000 0.484 352 G N 1.157 109.826 108.800 -0.217 0.000 2.563 352 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.283 352 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.283 352 G C 0.632 175.335 174.900 -0.329 0.000 1.309 352 G CA -0.227 44.731 45.100 -0.237 0.000 1.022 352 G HN 0.073 nan 8.290 nan 0.000 0.501 353 E N -0.439 119.582 120.200 -0.298 0.000 2.086 353 E HA -0.256 4.094 4.350 -0.000 0.000 0.205 353 E C 2.375 178.570 176.600 -0.674 0.000 1.027 353 E CA 2.141 58.301 56.400 -0.400 0.000 0.830 353 E CB -0.263 29.301 29.700 -0.227 0.000 0.751 353 E HN 0.468 nan 8.360 nan 0.000 0.456 354 M N -0.660 118.620 119.600 -0.534 0.000 2.349 354 M HA 0.076 4.556 4.480 -0.000 0.000 0.266 354 M C 2.171 178.106 176.300 -0.609 0.000 1.076 354 M CA 1.181 56.173 55.300 -0.513 0.000 1.126 354 M CB -0.059 32.343 32.600 -0.330 0.000 1.392 354 M HN 0.317 nan 8.290 nan 0.000 0.440 355 G N 1.733 110.095 108.800 -0.729 0.000 2.440 355 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 355 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 355 G C 1.462 176.179 174.900 -0.306 0.000 1.154 355 G CA 1.361 46.145 45.100 -0.527 0.000 0.767 355 G HN 0.598 nan 8.290 nan 0.000 0.552 356 K N -0.867 119.314 120.400 -0.366 0.000 2.365 356 K HA 0.049 4.369 4.320 -0.000 0.000 0.199 356 K C 1.568 178.137 176.600 -0.052 0.000 1.045 356 K CA 0.784 56.937 56.287 -0.224 0.000 0.962 356 K CB -0.221 32.136 32.500 -0.238 0.000 0.759 356 K HN 0.318 nan 8.250 nan 0.000 0.469 357 Y N 1.574 121.834 120.300 -0.067 0.000 2.490 357 Y HA 0.273 4.822 4.550 -0.000 0.000 0.281 357 Y C 0.407 176.300 175.900 -0.011 0.000 1.174 357 Y CA -1.053 57.028 58.100 -0.032 0.000 1.295 357 Y CB -0.331 38.112 38.460 -0.030 0.000 1.062 357 Y HN -0.074 nan 8.280 nan 0.000 0.522 358 L N 1.949 123.234 121.223 0.103 0.000 2.410 358 L HA 0.184 4.524 4.340 -0.000 0.000 0.273 358 L C 0.438 177.361 176.870 0.088 0.000 1.144 358 L CA -0.127 54.765 54.840 0.087 0.000 0.863 358 L CB 0.355 42.448 42.059 0.056 0.000 1.140 358 L HN -0.094 nan 8.230 nan 0.000 0.463 359 R N 1.924 122.480 120.500 0.093 0.000 2.674 359 R HA 0.237 4.577 4.340 -0.000 0.000 0.266 359 R C 0.811 177.153 176.300 0.070 0.000 1.016 359 R CA -0.948 55.217 56.100 0.108 0.000 1.062 359 R CB 0.879 31.263 30.300 0.141 0.000 1.142 359 R HN 0.432 nan 8.270 nan 0.000 0.517 360 L N 3.070 124.341 121.223 0.080 0.000 2.010 360 L HA -0.174 4.165 4.340 -0.000 0.000 0.219 360 L C -0.911 175.943 176.870 -0.026 0.000 1.077 360 L CA 2.311 57.152 54.840 0.001 0.000 0.773 360 L CB -1.052 40.996 42.059 -0.018 0.000 0.892 360 L HN 0.535 nan 8.230 nan 0.000 0.436 361 P HA -0.210 nan 4.420 nan 0.000 0.216 361 P C 1.477 178.790 177.300 0.022 0.000 1.153 361 P CA 1.605 64.662 63.100 -0.072 0.000 0.858 361 P CB -0.045 31.420 31.700 -0.392 0.000 0.789 362 Q N -0.886 118.916 119.800 0.005 0.000 2.020 362 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 362 Q C 2.289 178.312 176.000 0.038 0.000 0.982 362 Q CA 1.179 57.001 55.803 0.032 0.000 0.838 362 Q CB -0.894 27.875 28.738 0.051 0.000 0.899 362 Q HN 0.220 nan 8.270 nan 0.000 0.423 363 L N 0.189 121.431 121.223 0.032 0.000 2.021 363 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 363 L C 2.402 179.262 176.870 -0.017 0.000 1.074 363 L CA 1.136 55.983 54.840 0.012 0.000 0.760 363 L CB -0.626 41.433 42.059 0.000 0.000 0.889 363 L HN 0.156 nan 8.230 nan 0.000 0.433 364 V N -0.254 119.643 119.914 -0.029 0.000 2.295 364 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 364 V C 2.338 178.433 176.094 0.002 0.000 1.049 364 V CA 2.230 64.486 62.300 -0.074 0.000 1.024 364 V CB -0.560 31.186 31.823 -0.129 0.000 0.648 364 V HN 0.595 nan 8.190 nan 0.000 0.447 365 D N -0.761 119.668 120.400 0.049 0.000 2.178 365 D HA -0.189 4.450 4.640 -0.000 0.000 0.201 365 D C 2.170 178.494 176.300 0.041 0.000 0.980 365 D CA 1.379 55.412 54.000 0.056 0.000 0.842 365 D CB 0.068 40.902 40.800 0.057 0.000 0.948 365 D HN 0.408 nan 8.370 nan 0.000 0.472 366 M N 0.545 120.163 119.600 0.030 0.000 2.067 366 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 366 M C 2.610 178.931 176.300 0.035 0.000 1.069 366 M CA 1.507 56.821 55.300 0.023 0.000 1.117 366 M CB -0.297 32.315 32.600 0.020 0.000 1.334 366 M HN 0.008 nan 8.290 nan 0.000 0.407 367 A N 0.603 123.440 122.820 0.029 0.000 1.927 367 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 367 A C 2.343 180.036 177.584 0.181 0.000 1.185 367 A CA 2.325 54.410 52.037 0.080 0.000 0.639 367 A CB -1.131 17.883 19.000 0.023 0.000 0.820 367 A HN 0.560 nan 8.150 nan 0.000 0.451 368 A N -1.005 121.884 122.820 0.115 0.000 1.940 368 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 368 A C 2.136 179.778 177.584 0.096 0.000 1.176 368 A CA 1.740 53.842 52.037 0.108 0.000 0.631 368 A CB -0.531 18.515 19.000 0.076 0.000 0.814 368 A HN 0.705 nan 8.150 nan 0.000 0.446 369 Q N -0.670 119.176 119.800 0.077 0.000 2.083 369 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 369 Q C 2.085 178.124 176.000 0.064 0.000 0.969 369 Q CA 1.273 57.109 55.803 0.056 0.000 0.838 369 Q CB -0.257 28.497 28.738 0.027 0.000 0.900 369 Q HN 0.737 nan 8.270 nan 0.000 0.436 370 I N 0.888 121.508 120.570 0.084 0.000 2.226 370 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 370 I C 2.464 178.619 176.117 0.064 0.000 1.100 370 I CA 0.973 62.327 61.300 0.089 0.000 1.374 370 I CB -0.490 37.592 38.000 0.137 0.000 1.057 370 I HN 0.139 nan 8.210 nan 0.000 0.413 371 A N 0.081 122.979 122.820 0.131 0.000 1.940 371 A HA -0.256 4.063 4.320 -0.000 0.000 0.219 371 A C 2.508 180.049 177.584 -0.071 0.000 1.176 371 A CA 2.236 54.238 52.037 -0.058 0.000 0.631 371 A CB -0.779 18.219 19.000 -0.004 0.000 0.814 371 A HN 0.435 nan 8.150 nan 0.000 0.446 372 S N -0.649 115.069 115.700 0.029 0.000 2.382 372 S HA -0.022 4.447 4.470 -0.000 0.000 0.228 372 S C 1.969 176.627 174.600 0.096 0.000 1.027 372 S CA 1.838 60.091 58.200 0.088 0.000 0.991 372 S CB -0.583 62.698 63.200 0.135 0.000 0.823 372 S HN 0.667 nan 8.310 nan 0.000 0.469 373 G N 1.055 109.892 108.800 0.062 0.000 2.395 373 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.214 373 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.214 373 G C 1.455 176.283 174.900 -0.120 0.000 1.177 373 G CA 0.658 45.774 45.100 0.027 0.000 0.794 373 G HN 0.398 nan 8.290 nan 0.000 0.532 374 M N 1.470 120.909 119.600 -0.268 0.000 2.202 374 M HA 0.041 4.521 4.480 -0.000 0.000 0.262 374 M C 2.874 178.919 176.300 -0.425 0.000 1.063 374 M CA 1.037 55.992 55.300 -0.576 0.000 1.097 374 M CB -1.098 30.634 32.600 -1.446 0.000 1.382 374 M HN 0.326 nan 8.290 nan 0.000 0.413 375 A N -1.094 121.592 122.820 -0.224 0.000 1.877 375 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 375 A C 2.149 179.724 177.584 -0.015 0.000 1.186 375 A CA 1.511 53.548 52.037 0.000 0.000 0.620 375 A CB -1.220 17.808 19.000 0.047 0.000 0.822 375 A HN 0.520 nan 8.150 nan 0.000 0.443 376 Y N 0.749 120.898 120.300 -0.251 0.000 2.128 376 Y HA -0.228 4.321 4.550 -0.000 0.000 0.284 376 Y C 2.279 178.079 175.900 -0.166 0.000 1.154 376 Y CA 2.093 60.005 58.100 -0.314 0.000 1.149 376 Y CB -0.395 37.580 38.460 -0.808 0.000 0.976 376 Y HN 0.062 nan 8.280 nan 0.000 0.505 377 V N 0.864 120.761 119.914 -0.028 0.000 2.332 377 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 377 V C 2.396 178.490 176.094 -0.001 0.000 1.055 377 V CA 2.319 64.610 62.300 -0.016 0.000 1.038 377 V CB -0.724 31.134 31.823 0.059 0.000 0.651 377 V HN 0.522 nan 8.190 nan 0.000 0.450 378 E N 0.196 120.412 120.200 0.027 0.000 2.038 378 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 378 E C 2.501 179.107 176.600 0.010 0.000 1.000 378 E CA 1.470 57.922 56.400 0.087 0.000 0.803 378 E CB -0.095 29.708 29.700 0.172 0.000 0.750 378 E HN 0.536 nan 8.360 nan 0.000 0.448 379 R N -0.336 120.127 120.500 -0.062 0.000 2.133 379 R HA -0.151 4.188 4.340 -0.000 0.000 0.247 379 R C 2.153 178.391 176.300 -0.103 0.000 1.151 379 R CA 1.578 57.623 56.100 -0.091 0.000 0.971 379 R CB -0.238 29.977 30.300 -0.142 0.000 0.866 379 R HN 0.328 nan 8.270 nan 0.000 0.447 380 M N 0.694 120.200 119.600 -0.156 0.000 2.561 380 M HA 0.054 4.534 4.480 -0.000 0.000 0.238 380 M C -0.185 176.198 176.300 0.139 0.000 1.131 380 M CA 0.410 55.679 55.300 -0.051 0.000 1.046 380 M CB -0.474 32.014 32.600 -0.187 0.000 1.532 380 M HN 0.157 nan 8.290 nan 0.000 0.497 381 N N -0.036 118.708 118.700 0.074 0.000 2.780 381 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 381 N C -1.059 174.405 175.510 -0.078 0.000 1.102 381 N CA 0.706 53.758 53.050 0.002 0.000 0.697 381 N CB -2.104 36.341 38.487 -0.069 0.000 1.028 381 N HN 0.356 nan 8.380 nan 0.000 0.554 382 Y N -0.665 119.631 120.300 -0.006 0.000 2.596 382 Y HA 0.722 5.272 4.550 -0.000 0.000 0.326 382 Y C 0.871 176.810 175.900 0.065 0.000 1.167 382 Y CA -0.807 57.305 58.100 0.019 0.000 1.246 382 Y CB 1.302 39.767 38.460 0.009 0.000 1.347 382 Y HN -0.126 nan 8.280 nan 0.000 0.515 383 V N 0.714 120.775 119.914 0.245 0.000 2.686 383 V HA 0.141 4.260 4.120 -0.000 0.000 0.306 383 V C 0.358 176.595 176.094 0.238 0.000 1.065 383 V CA -0.806 61.631 62.300 0.228 0.000 0.894 383 V CB 1.524 33.454 31.823 0.179 0.000 1.004 383 V HN 0.906 nan 8.190 nan 0.000 0.424 384 H N 3.761 122.931 119.070 0.167 0.000 2.384 384 H HA 0.098 4.654 4.556 -0.000 0.000 0.300 384 H C 1.743 177.147 175.328 0.128 0.000 1.057 384 H CA 1.925 58.052 56.048 0.132 0.000 1.370 384 H CB 0.467 30.301 29.762 0.119 0.000 1.417 384 H HN 0.766 nan 8.280 nan 0.000 0.527 385 R N -0.995 119.750 120.500 0.407 0.000 3.331 385 R HA -0.183 4.156 4.340 -0.000 0.000 0.316 385 R C -0.424 176.110 176.300 0.389 0.000 0.631 385 R CA 1.677 57.977 56.100 0.332 0.000 1.595 385 R CB -1.330 28.986 30.300 0.027 0.000 1.609 385 R HN 0.329 nan 8.270 nan 0.000 0.455 386 D N 0.450 121.124 120.400 0.456 0.000 2.502 386 D HA 0.249 4.889 4.640 -0.000 0.000 0.301 386 D C -1.550 174.929 176.300 0.299 0.000 1.202 386 D CA -0.373 53.819 54.000 0.321 0.000 0.878 386 D CB 0.656 41.554 40.800 0.163 0.000 1.062 386 D HN -0.006 nan 8.370 nan 0.000 0.499 387 L N 4.026 125.342 121.223 0.155 0.000 2.257 387 L HA 0.581 4.921 4.340 -0.000 0.000 0.290 387 L C -0.262 176.592 176.870 -0.026 0.000 1.044 387 L CA 0.097 54.884 54.840 -0.089 0.000 0.810 387 L CB 0.074 42.090 42.059 -0.072 0.000 1.193 387 L HN 0.413 nan 8.230 nan 0.000 0.425 388 R N 3.337 123.748 120.500 -0.148 0.000 2.753 388 R HA 0.541 4.880 4.340 -0.000 0.000 0.272 388 R C -0.038 176.172 176.300 -0.150 0.000 1.034 388 R CA -0.296 55.689 56.100 -0.193 0.000 0.869 388 R CB 0.258 30.036 30.300 -0.870 0.000 1.264 388 R HN 0.339 nan 8.270 nan 0.000 0.481 389 A N 1.321 124.118 122.820 -0.038 0.000 1.986 389 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 389 A C 2.204 179.732 177.584 -0.093 0.000 1.171 389 A CA 2.291 54.307 52.037 -0.035 0.000 0.640 389 A CB -0.814 18.207 19.000 0.034 0.000 0.811 389 A HN 0.888 nan 8.150 nan 0.000 0.451 390 A N 0.105 122.836 122.820 -0.148 0.000 1.948 390 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 390 A C 1.513 178.927 177.584 -0.284 0.000 1.177 390 A CA 1.802 53.727 52.037 -0.187 0.000 0.636 390 A CB -0.435 18.424 19.000 -0.235 0.000 0.815 390 A HN 0.532 nan 8.150 nan 0.000 0.449 391 N N -0.374 118.116 118.700 -0.351 0.000 2.279 391 N HA 0.227 4.966 4.740 -0.000 0.000 0.226 391 N C -0.668 174.649 175.510 -0.322 0.000 1.126 391 N CA 0.130 52.839 53.050 -0.569 0.000 0.846 391 N CB 0.561 38.716 38.487 -0.553 0.000 1.050 391 N HN 0.266 nan 8.380 nan 0.000 0.502 392 I N 1.286 121.742 120.570 -0.190 0.000 2.474 392 I HA 0.375 4.545 4.170 -0.000 0.000 0.294 392 I C 0.121 176.187 176.117 -0.085 0.000 1.005 392 I CA -0.620 60.621 61.300 -0.098 0.000 1.113 392 I CB 1.881 39.839 38.000 -0.071 0.000 1.289 392 I HN -0.210 nan 8.210 nan 0.000 0.436 393 L N 5.651 126.837 121.223 -0.063 0.000 2.331 393 L HA 0.650 4.990 4.340 -0.000 0.000 0.275 393 L C -0.506 176.289 176.870 -0.124 0.000 1.022 393 L CA -0.953 53.840 54.840 -0.078 0.000 0.812 393 L CB 2.208 44.239 42.059 -0.047 0.000 1.257 393 L HN 0.203 nan 8.230 nan 0.000 0.435 394 V N 1.180 120.981 119.914 -0.187 0.000 2.555 394 V HA 0.684 4.804 4.120 -0.000 0.000 0.302 394 V C 0.478 176.400 176.094 -0.287 0.000 1.038 394 V CA -0.439 61.693 62.300 -0.279 0.000 0.887 394 V CB 1.469 33.001 31.823 -0.484 0.000 0.991 394 V HN 0.911 nan 8.190 nan 0.000 0.434 395 G N 2.142 110.792 108.800 -0.251 0.000 2.828 395 G HA2 0.570 4.530 3.960 -0.000 0.000 0.244 395 G HA3 0.570 4.530 3.960 -0.000 0.000 0.244 395 G C -0.682 174.090 174.900 -0.213 0.000 1.365 395 G CA -0.459 44.501 45.100 -0.233 0.000 1.041 395 G HN 0.600 nan 8.290 nan 0.000 0.560 396 E N -0.675 119.436 120.200 -0.149 0.000 2.383 396 E HA 0.179 4.529 4.350 -0.000 0.000 0.264 396 E C 0.459 177.014 176.600 -0.075 0.000 1.050 396 E CA 0.448 56.791 56.400 -0.095 0.000 0.896 396 E CB 0.342 30.012 29.700 -0.049 0.000 0.982 396 E HN 0.578 nan 8.360 nan 0.000 0.424 397 N N 3.051 121.723 118.700 -0.047 0.000 2.783 397 N HA -0.224 4.515 4.740 -0.000 0.000 0.247 397 N C -0.393 175.093 175.510 -0.041 0.000 1.089 397 N CA 0.509 53.545 53.050 -0.024 0.000 0.690 397 N CB -0.980 37.498 38.487 -0.016 0.000 0.991 397 N HN 0.647 nan 8.380 nan 0.000 0.552 398 L N -3.489 117.688 121.223 -0.076 0.000 4.739 398 L HA -0.299 4.041 4.340 -0.000 0.000 0.437 398 L C -0.093 176.718 176.870 -0.099 0.000 1.117 398 L CA 0.719 55.504 54.840 -0.091 0.000 0.970 398 L CB -1.783 40.275 42.059 -0.001 0.000 1.965 398 L HN 0.166 nan 8.230 nan 0.000 0.872 399 V N 0.179 120.033 119.914 -0.100 0.000 2.493 399 V HA -0.065 4.055 4.120 -0.000 0.000 0.292 399 V C 0.855 176.884 176.094 -0.109 0.000 1.016 399 V CA 0.385 62.633 62.300 -0.086 0.000 1.097 399 V CB 0.651 32.426 31.823 -0.080 0.000 0.947 399 V HN 0.314 nan 8.190 nan 0.000 0.479 400 C N 6.603 125.856 119.300 -0.077 0.000 2.351 400 C HA 0.666 5.125 4.460 -0.000 0.000 0.326 400 C C 0.366 175.328 174.990 -0.047 0.000 1.272 400 C CA -1.032 57.942 59.018 -0.073 0.000 1.650 400 C CB 0.595 28.305 27.740 -0.050 0.000 2.257 400 C HN 0.925 nan 8.230 nan 0.000 0.505 401 K N 1.665 122.036 120.400 -0.048 0.000 2.444 401 K HA 0.769 5.089 4.320 -0.000 0.000 0.252 401 K C -1.150 175.450 176.600 -0.001 0.000 0.993 401 K CA -0.686 55.588 56.287 -0.022 0.000 0.847 401 K CB 1.719 34.198 32.500 -0.034 0.000 1.340 401 K HN 0.356 nan 8.250 nan 0.000 0.446 402 V N 0.841 120.773 119.914 0.030 0.000 2.863 402 V HA 0.670 4.789 4.120 -0.000 0.000 0.307 402 V C 0.054 176.204 176.094 0.094 0.000 1.061 402 V CA -0.303 62.047 62.300 0.083 0.000 1.024 402 V CB 1.338 33.233 31.823 0.120 0.000 1.049 402 V HN 1.006 nan 8.190 nan 0.000 0.471 403 A N 0.967 123.888 122.820 0.169 0.000 2.681 403 A HA 0.505 4.825 4.320 -0.000 0.000 0.278 403 A C 0.054 177.755 177.584 0.195 0.000 1.272 403 A CA -0.396 51.768 52.037 0.211 0.000 0.750 403 A CB 0.691 19.927 19.000 0.393 0.000 1.351 403 A HN 0.682 nan 8.150 nan 0.000 0.514 404 D N 0.599 121.015 120.400 0.027 0.000 2.841 404 D HA 0.294 4.934 4.640 -0.000 0.000 0.244 404 D C -1.375 174.534 176.300 -0.653 0.000 1.228 404 D CA 0.777 54.543 54.000 -0.390 0.000 0.872 404 D CB -0.567 39.882 40.800 -0.584 0.000 1.082 404 D HN 0.242 nan 8.370 nan 0.000 0.457 405 F N -1.083 118.736 119.950 -0.218 0.000 2.745 405 F HA 0.433 4.960 4.527 -0.000 0.000 0.343 405 F C 1.121 176.743 175.800 -0.297 0.000 1.196 405 F CA -1.314 56.559 58.000 -0.211 0.000 1.021 405 F CB 1.691 40.607 39.000 -0.140 0.000 1.297 405 F HN -0.041 nan 8.300 nan 0.000 0.486 406 G N 1.936 110.682 108.800 -0.090 0.000 2.541 406 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.201 406 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.201 406 G C -0.192 174.636 174.900 -0.121 0.000 1.026 406 G CA -0.327 44.695 45.100 -0.131 0.000 0.687 406 G HN 0.755 nan 8.290 nan 0.000 0.492 407 L N 0.469 121.616 121.223 -0.126 0.000 2.342 407 L HA 0.843 5.182 4.340 -0.000 0.000 0.285 407 L C 0.623 177.548 176.870 0.092 0.000 1.095 407 L CA -0.197 54.637 54.840 -0.010 0.000 0.843 407 L CB 0.591 42.651 42.059 0.002 0.000 1.201 407 L HN 0.453 nan 8.230 nan 0.000 0.445 408 A N 5.210 128.078 122.820 0.080 0.000 2.242 408 A HA 0.741 5.061 4.320 -0.000 0.000 0.304 408 A C 0.132 177.740 177.584 0.039 0.000 1.100 408 A CA -0.856 51.219 52.037 0.064 0.000 0.860 408 A CB 0.668 19.656 19.000 -0.020 0.000 1.168 408 A HN 0.913 nan 8.150 nan 0.000 0.503 409 R N -0.103 120.252 120.500 -0.243 0.000 2.474 409 R HA 0.500 4.840 4.340 -0.000 0.000 0.295 409 R C -0.404 175.732 176.300 -0.273 0.000 0.980 409 R CA -0.766 54.969 56.100 -0.608 0.000 0.934 409 R CB 0.667 30.273 30.300 -1.156 0.000 1.101 409 R HN 0.437 nan 8.270 nan 0.000 0.469 410 L N 3.039 124.143 121.223 -0.198 0.000 2.711 410 L HA 0.097 4.436 4.340 -0.000 0.000 0.242 410 L C 0.266 177.086 176.870 -0.084 0.000 1.153 410 L CA 0.342 55.133 54.840 -0.080 0.000 0.898 410 L CB -0.747 41.297 42.059 -0.024 0.000 1.044 410 L HN 0.628 nan 8.230 nan 0.000 0.437 424 F N 0.626 120.661 119.950 0.141 0.000 2.384 424 F HA 0.637 5.164 4.527 -0.000 0.000 0.338 424 F C -2.254 173.638 175.800 0.153 0.000 1.103 424 F CA -2.704 55.412 58.000 0.194 0.000 1.157 424 F CB 0.050 39.235 39.000 0.308 0.000 1.167 424 F HN 0.211 nan 8.300 nan 0.000 0.529 425 P HA 0.227 nan 4.420 nan 0.000 0.286 425 P C 1.109 178.675 177.300 0.444 0.000 1.321 425 P CA -0.378 62.871 63.100 0.247 0.000 0.790 425 P CB 0.857 32.686 31.700 0.214 0.000 0.897 426 I N 2.693 123.434 120.570 0.285 0.000 2.113 426 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 426 I C 1.850 178.129 176.117 0.269 0.000 1.064 426 I CA 1.885 63.375 61.300 0.316 0.000 1.320 426 I CB -0.593 37.485 38.000 0.130 0.000 1.028 426 I HN 0.481 nan 8.210 nan 0.000 0.406 427 K N -0.729 119.807 120.400 0.227 0.000 2.218 427 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 427 K C 1.868 178.528 176.600 0.101 0.000 1.046 427 K CA 1.413 57.708 56.287 0.014 0.000 0.933 427 K CB -0.129 32.258 32.500 -0.188 0.000 0.728 427 K HN 0.496 nan 8.250 nan 0.000 0.454 428 W N 1.059 122.522 121.300 0.272 0.000 3.211 428 W HA 0.083 4.742 4.660 -0.000 0.000 0.292 428 W C 0.073 176.803 176.519 0.352 0.000 1.268 428 W CA 0.044 57.591 57.345 0.337 0.000 1.702 428 W CB 0.389 30.007 29.460 0.263 0.000 1.092 428 W HN -0.164 nan 8.180 nan 0.000 0.643 429 T N 1.472 116.263 114.554 0.395 0.000 2.767 429 T HA 0.483 4.832 4.350 -0.000 0.000 0.288 429 T C 0.318 174.792 174.700 -0.377 0.000 0.963 429 T CA -0.353 61.806 62.100 0.099 0.000 1.019 429 T CB 1.813 70.754 68.868 0.122 0.000 0.923 429 T HN -0.035 nan 8.240 nan 0.000 0.468 430 A N 6.251 128.649 122.820 -0.704 0.000 2.511 430 A HA 0.318 4.638 4.320 -0.000 0.000 0.242 430 A C -0.630 176.371 177.584 -0.972 0.000 1.069 430 A CA -1.097 50.095 52.037 -1.407 0.000 0.763 430 A CB -0.037 18.463 19.000 -0.834 0.000 1.001 430 A HN 0.551 nan 8.150 nan 0.000 0.498 431 P HA -0.288 nan 4.420 nan 0.000 0.218 431 P C 1.221 178.172 177.300 -0.583 0.000 1.154 431 P CA 1.925 64.643 63.100 -0.636 0.000 0.872 431 P CB 0.040 31.438 31.700 -0.504 0.000 0.790 432 E N 0.501 120.403 120.200 -0.496 0.000 2.204 432 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 432 E C 1.871 178.201 176.600 -0.450 0.000 0.989 432 E CA 1.429 57.608 56.400 -0.368 0.000 0.824 432 E CB -0.747 28.867 29.700 -0.142 0.000 0.756 432 E HN 0.169 nan 8.360 nan 0.000 0.477 433 A N 1.600 124.050 122.820 -0.616 0.000 1.930 433 A HA 0.267 4.587 4.320 -0.000 0.000 0.215 433 A C 2.450 179.426 177.584 -1.013 0.000 1.176 433 A CA 1.348 52.829 52.037 -0.926 0.000 0.632 433 A CB -0.502 17.690 19.000 -1.346 0.000 0.819 433 A HN 0.385 nan 8.150 nan 0.000 0.445 434 A N -0.638 121.629 122.820 -0.922 0.000 2.015 434 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 434 A C 2.021 179.234 177.584 -0.619 0.000 1.163 434 A CA 1.290 52.761 52.037 -0.943 0.000 0.646 434 A CB -0.344 18.316 19.000 -0.567 0.000 0.806 434 A HN 0.450 nan 8.150 nan 0.000 0.448 435 L N -3.001 117.818 121.223 -0.674 0.000 2.408 435 L HA 0.102 4.442 4.340 -0.000 0.000 0.215 435 L C 1.168 177.649 176.870 -0.650 0.000 1.081 435 L CA 0.659 55.029 54.840 -0.784 0.000 0.840 435 L CB 0.204 41.500 42.059 -1.272 0.000 1.002 435 L HN 0.492 nan 8.230 nan 0.000 0.468 436 Y N -1.113 119.076 120.300 -0.186 0.000 2.610 436 Y HA 0.383 4.933 4.550 -0.000 0.000 0.254 436 Y C 1.519 177.365 175.900 -0.090 0.000 1.110 436 Y CA -0.374 57.657 58.100 -0.114 0.000 1.238 436 Y CB 0.080 38.477 38.460 -0.105 0.000 1.322 436 Y HN 0.084 nan 8.280 nan 0.000 0.547 437 G N 1.459 110.219 108.800 -0.066 0.000 2.198 437 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.260 437 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.260 437 G C 0.720 175.675 174.900 0.091 0.000 1.025 437 G CA 0.090 45.232 45.100 0.069 0.000 0.769 437 G HN 0.388 nan 8.290 nan 0.000 0.507 438 R N -0.358 120.086 120.500 -0.094 0.000 4.464 438 R HA 0.261 4.600 4.340 -0.000 0.000 0.229 438 R C 0.034 176.287 176.300 -0.077 0.000 1.916 438 R CA -0.447 55.634 56.100 -0.032 0.000 1.601 438 R CB -0.413 29.881 30.300 -0.010 0.000 1.315 438 R HN 0.330 nan 8.270 nan 0.000 0.725 439 F N 0.955 120.888 119.950 -0.028 0.000 2.519 439 F HA -0.069 4.458 4.527 -0.000 0.000 0.381 439 F C 1.501 177.316 175.800 0.025 0.000 1.076 439 F CA 0.522 58.520 58.000 -0.003 0.000 1.095 439 F CB 0.080 39.086 39.000 0.009 0.000 1.046 439 F HN 0.153 nan 8.300 nan 0.000 0.559 440 T N 0.013 114.662 114.554 0.158 0.000 2.773 440 T HA 0.393 4.743 4.350 -0.000 0.000 0.278 440 T C 0.705 175.503 174.700 0.165 0.000 1.011 440 T CA -0.769 61.409 62.100 0.130 0.000 1.014 440 T CB 1.165 70.076 68.868 0.070 0.000 1.293 440 T HN 0.324 nan 8.240 nan 0.000 0.554 441 I N 0.632 121.290 120.570 0.146 0.000 2.546 441 I HA 0.064 4.234 4.170 -0.000 0.000 0.255 441 I C 2.046 178.254 176.117 0.151 0.000 1.163 441 I CA 1.268 62.686 61.300 0.197 0.000 1.457 441 I CB -0.348 37.761 38.000 0.181 0.000 1.092 441 I HN 0.488 nan 8.210 nan 0.000 0.434 442 K N -0.054 120.395 120.400 0.082 0.000 2.148 442 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 442 K C 2.309 178.984 176.600 0.124 0.000 1.050 442 K CA 1.290 57.605 56.287 0.048 0.000 0.942 442 K CB -0.645 31.876 32.500 0.036 0.000 0.724 442 K HN 0.397 nan 8.250 nan 0.000 0.446 443 S N 1.661 117.436 115.700 0.124 0.000 2.382 443 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 443 S C 1.343 176.108 174.600 0.274 0.000 1.027 443 S CA 1.521 59.795 58.200 0.123 0.000 0.991 443 S CB -0.049 63.164 63.200 0.023 0.000 0.823 443 S HN 0.168 nan 8.310 nan 0.000 0.469 444 D N 0.550 121.138 120.400 0.312 0.000 2.183 444 D HA 0.016 4.656 4.640 -0.000 0.000 0.203 444 D C 2.044 178.643 176.300 0.498 0.000 0.969 444 D CA 0.764 55.020 54.000 0.427 0.000 0.842 444 D CB -0.454 40.637 40.800 0.485 0.000 0.957 444 D HN 0.289 nan 8.370 nan 0.000 0.484 445 V N 0.797 120.860 119.914 0.247 0.000 2.343 445 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 445 V C 2.127 178.376 176.094 0.258 0.000 1.051 445 V CA 1.244 63.533 62.300 -0.018 0.000 1.036 445 V CB -0.417 31.191 31.823 -0.358 0.000 0.654 445 V HN 0.419 nan 8.190 nan 0.000 0.451 446 W N 0.959 122.346 121.300 0.144 0.000 2.338 446 W HA -0.219 4.441 4.660 -0.000 0.000 0.304 446 W C 2.481 179.217 176.519 0.361 0.000 1.212 446 W CA 2.188 59.685 57.345 0.253 0.000 1.264 446 W CB -0.606 28.984 29.460 0.216 0.000 1.142 446 W HN 0.320 nan 8.180 nan 0.000 0.512 447 S N 0.589 116.714 115.700 0.708 0.000 2.368 447 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 447 S C 1.581 176.472 174.600 0.485 0.000 1.030 447 S CA 1.518 60.098 58.200 0.633 0.000 0.999 447 S CB -1.102 62.421 63.200 0.538 0.000 0.844 447 S HN 0.328 nan 8.310 nan 0.000 0.459 448 F N 2.616 122.746 119.950 0.300 0.000 2.192 448 F HA -0.105 4.421 4.527 -0.000 0.000 0.301 448 F C 2.152 177.994 175.800 0.071 0.000 1.079 448 F CA 1.172 59.297 58.000 0.207 0.000 1.303 448 F CB -0.758 38.434 39.000 0.319 0.000 1.024 448 F HN 0.225 nan 8.300 nan 0.000 0.494 449 G N 1.091 109.969 108.800 0.129 0.000 2.433 449 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 449 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 449 G C 1.628 176.547 174.900 0.031 0.000 1.186 449 G CA 1.107 46.058 45.100 -0.249 0.000 0.779 449 G HN 0.348 nan 8.290 nan 0.000 0.543 450 I N 0.727 121.510 120.570 0.356 0.000 2.226 450 I HA -0.101 4.068 4.170 -0.000 0.000 0.245 450 I C 2.664 178.844 176.117 0.105 0.000 1.100 450 I CA 0.727 62.158 61.300 0.219 0.000 1.374 450 I CB -1.187 36.837 38.000 0.040 0.000 1.057 450 I HN 0.132 nan 8.210 nan 0.000 0.413 451 L N 1.334 122.640 121.223 0.139 0.000 2.013 451 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 451 L C 2.445 179.237 176.870 -0.129 0.000 1.073 451 L CA 1.812 56.679 54.840 0.045 0.000 0.753 451 L CB -0.995 41.014 42.059 -0.084 0.000 0.890 451 L HN 0.138 nan 8.230 nan 0.000 0.432 452 L N -0.750 120.296 121.223 -0.296 0.000 2.043 452 L HA -0.286 4.053 4.340 -0.000 0.000 0.212 452 L C 2.609 179.402 176.870 -0.128 0.000 1.075 452 L CA 2.087 56.752 54.840 -0.290 0.000 0.752 452 L CB -1.219 40.623 42.059 -0.363 0.000 0.891 452 L HN 0.590 nan 8.230 nan 0.000 0.432 453 T N -2.608 111.916 114.554 -0.049 0.000 2.684 453 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 453 T C 1.601 176.293 174.700 -0.012 0.000 1.036 453 T CA 1.661 63.756 62.100 -0.009 0.000 1.148 453 T CB -0.384 68.492 68.868 0.014 0.000 0.863 453 T HN 0.389 nan 8.240 nan 0.000 0.436 454 E N 0.988 121.199 120.200 0.017 0.000 2.070 454 E HA -0.086 4.264 4.350 -0.000 0.000 0.197 454 E C 2.333 178.945 176.600 0.020 0.000 1.004 454 E CA 1.500 57.931 56.400 0.053 0.000 0.805 454 E CB -0.451 29.332 29.700 0.139 0.000 0.744 454 E HN 0.487 nan 8.360 nan 0.000 0.451 455 L N 0.491 121.707 121.223 -0.011 0.000 2.043 455 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 455 L C 2.673 179.533 176.870 -0.016 0.000 1.075 455 L CA 1.750 56.577 54.840 -0.021 0.000 0.752 455 L CB -0.630 41.389 42.059 -0.066 0.000 0.891 455 L HN 0.345 nan 8.230 nan 0.000 0.432 456 T N -5.949 108.589 114.554 -0.026 0.000 3.107 456 T HA 0.000 4.350 4.350 -0.000 0.000 0.249 456 T C 1.163 175.860 174.700 -0.005 0.000 1.096 456 T CA 0.601 62.692 62.100 -0.016 0.000 1.012 456 T CB -0.198 68.654 68.868 -0.025 0.000 0.977 456 T HN 0.373 nan 8.240 nan 0.000 0.527 457 T N -1.110 113.441 114.554 -0.005 0.000 3.252 457 T HA 0.391 4.740 4.350 -0.000 0.000 0.286 457 T C 0.450 175.149 174.700 -0.002 0.000 1.013 457 T CA -0.653 61.444 62.100 -0.004 0.000 0.914 457 T CB -0.444 68.418 68.868 -0.010 0.000 1.131 457 T HN 0.344 nan 8.240 nan 0.000 0.529 458 K N 0.476 120.874 120.400 -0.003 0.000 3.209 458 K HA -0.197 4.122 4.320 -0.000 0.000 0.289 458 K C 0.981 177.578 176.600 -0.004 0.000 1.191 458 K CA 0.713 56.991 56.287 -0.015 0.000 0.851 458 K CB -1.785 30.698 32.500 -0.029 0.000 1.242 458 K HN 1.093 nan 8.250 nan 0.000 0.480 459 G N 0.511 109.323 108.800 0.020 0.000 2.144 459 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 459 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 459 G C 0.049 174.986 174.900 0.062 0.000 0.988 459 G CA 0.338 45.466 45.100 0.048 0.000 0.659 459 G HN 0.563 nan 8.290 nan 0.000 0.522 460 R N -0.242 120.281 120.500 0.039 0.000 2.827 460 R HA 0.517 4.857 4.340 -0.000 0.000 0.269 460 R C 0.252 176.589 176.300 0.061 0.000 1.048 460 R CA -0.171 55.952 56.100 0.038 0.000 1.173 460 R CB 0.584 30.890 30.300 0.010 0.000 1.070 460 R HN 0.243 nan 8.270 nan 0.000 0.498 461 V N 3.878 123.830 119.914 0.064 0.000 2.470 461 V HA 0.197 4.317 4.120 -0.000 0.000 0.276 461 V C -1.596 174.483 176.094 -0.024 0.000 1.040 461 V CA -1.517 60.829 62.300 0.076 0.000 1.008 461 V CB 0.514 32.399 31.823 0.102 0.000 0.990 461 V HN 0.893 nan 8.190 nan 0.000 0.477 462 P HA -0.008 nan 4.420 nan 0.000 0.268 462 P C -0.599 176.651 177.300 -0.083 0.000 1.208 462 P CA 0.157 63.103 63.100 -0.257 0.000 0.777 462 P CB 0.073 31.491 31.700 -0.470 0.000 0.875 463 Y N -1.977 118.243 120.300 -0.132 0.000 3.057 463 Y HA -0.161 4.389 4.550 -0.000 0.000 0.192 463 Y C -1.541 174.322 175.900 -0.062 0.000 1.448 463 Y CA -0.184 57.869 58.100 -0.077 0.000 1.065 463 Y CB -2.665 35.737 38.460 -0.096 0.000 1.369 463 Y HN 0.405 nan 8.280 nan 0.000 0.460 464 P HA 0.207 nan 4.420 nan 0.000 0.269 464 P C 1.161 178.475 177.300 0.024 0.000 1.209 464 P CA 1.342 64.457 63.100 0.024 0.000 0.776 464 P CB 1.231 32.931 31.700 0.001 0.000 0.876 465 G N 1.096 109.905 108.800 0.015 0.000 2.168 465 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 465 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 465 G C 0.022 174.916 174.900 -0.010 0.000 0.997 465 G CA 0.128 45.228 45.100 -0.000 0.000 0.708 465 G HN 0.526 nan 8.290 nan 0.000 0.520 466 M N 0.324 119.927 119.600 0.005 0.000 2.326 466 M HA 0.507 4.987 4.480 -0.000 0.000 0.306 466 M C 0.543 176.832 176.300 -0.018 0.000 1.054 466 M CA -0.955 54.333 55.300 -0.019 0.000 0.922 466 M CB 2.712 35.303 32.600 -0.016 0.000 1.632 466 M HN 0.366 nan 8.290 nan 0.000 0.436 467 V N 1.247 121.140 119.914 -0.035 0.000 2.904 467 V HA 0.384 4.504 4.120 -0.000 0.000 0.305 467 V C 0.977 177.043 176.094 -0.047 0.000 1.067 467 V CA -0.628 61.656 62.300 -0.028 0.000 1.044 467 V CB 0.814 32.622 31.823 -0.025 0.000 1.050 467 V HN 0.884 nan 8.190 nan 0.000 0.475 468 N N 1.526 120.207 118.700 -0.031 0.000 2.060 468 N HA -0.217 4.523 4.740 -0.000 0.000 0.195 468 N C 1.741 177.217 175.510 -0.056 0.000 1.028 468 N CA 2.133 55.159 53.050 -0.040 0.000 0.861 468 N CB -0.662 37.817 38.487 -0.013 0.000 1.029 468 N HN 0.789 nan 8.380 nan 0.000 0.428 469 R N 1.776 122.250 120.500 -0.044 0.000 2.091 469 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 469 R C 1.969 178.234 176.300 -0.059 0.000 1.136 469 R CA 1.511 57.586 56.100 -0.042 0.000 0.959 469 R CB -0.774 29.507 30.300 -0.031 0.000 0.856 469 R HN 0.442 nan 8.270 nan 0.000 0.437 470 E N -0.553 119.606 120.200 -0.068 0.000 2.077 470 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 470 E C 1.780 178.308 176.600 -0.120 0.000 0.989 470 E CA 1.472 57.822 56.400 -0.085 0.000 0.800 470 E CB 0.019 29.668 29.700 -0.084 0.000 0.746 470 E HN 0.183 nan 8.360 nan 0.000 0.452 471 V N 1.678 121.497 119.914 -0.157 0.000 2.252 471 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 471 V C 2.528 178.486 176.094 -0.226 0.000 1.056 471 V CA 1.848 63.987 62.300 -0.268 0.000 1.022 471 V CB -0.483 31.105 31.823 -0.392 0.000 0.641 471 V HN 0.426 nan 8.190 nan 0.000 0.445 472 L N -0.240 120.887 121.223 -0.159 0.000 2.042 472 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 472 L C 2.403 179.213 176.870 -0.099 0.000 1.076 472 L CA 2.225 56.988 54.840 -0.130 0.000 0.749 472 L CB -0.435 41.568 42.059 -0.094 0.000 0.893 472 L HN 0.442 nan 8.230 nan 0.000 0.432 473 D N -0.921 119.430 120.400 -0.081 0.000 2.084 473 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 473 D C 2.188 178.466 176.300 -0.037 0.000 0.985 473 D CA 1.034 55.000 54.000 -0.056 0.000 0.826 473 D CB 0.060 40.829 40.800 -0.051 0.000 0.978 473 D HN 0.206 nan 8.370 nan 0.000 0.456 474 Q N 0.221 119.989 119.800 -0.053 0.000 2.077 474 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 474 Q C 2.466 178.521 176.000 0.091 0.000 0.989 474 Q CA 0.786 56.580 55.803 -0.014 0.000 0.853 474 Q CB -0.764 27.912 28.738 -0.103 0.000 0.907 474 Q HN 0.258 nan 8.270 nan 0.000 0.418 475 V N 1.135 121.085 119.914 0.060 0.000 2.407 475 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 475 V C 2.092 178.233 176.094 0.078 0.000 1.055 475 V CA 1.784 64.148 62.300 0.108 0.000 1.049 475 V CB -0.422 31.431 31.823 0.050 0.000 0.662 475 V HN 0.401 nan 8.190 nan 0.000 0.455 476 E N -0.047 120.163 120.200 0.017 0.000 2.077 476 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 476 E C 2.060 178.682 176.600 0.037 0.000 0.989 476 E CA 0.842 57.245 56.400 0.006 0.000 0.800 476 E CB -0.147 29.538 29.700 -0.025 0.000 0.746 476 E HN 0.535 nan 8.360 nan 0.000 0.452 477 R N -0.153 120.375 120.500 0.047 0.000 2.340 477 R HA 0.060 4.400 4.340 -0.000 0.000 0.215 477 R C 0.871 177.224 176.300 0.088 0.000 1.017 477 R CA 0.506 56.641 56.100 0.058 0.000 1.111 477 R CB 0.162 30.491 30.300 0.048 0.000 1.049 477 R HN 0.283 nan 8.270 nan 0.000 0.490 478 G N 0.557 109.418 108.800 0.101 0.000 2.176 478 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.253 478 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.253 478 G C -0.066 174.906 174.900 0.119 0.000 0.979 478 G CA -0.048 45.115 45.100 0.105 0.000 0.641 478 G HN 0.481 nan 8.290 nan 0.000 0.530 479 Y N 2.649 122.975 120.300 0.045 0.000 2.610 479 Y HA 0.540 5.090 4.550 -0.000 0.000 0.332 479 Y C 0.647 176.571 175.900 0.040 0.000 1.201 479 Y CA -0.096 58.029 58.100 0.042 0.000 1.465 479 Y CB 0.502 38.984 38.460 0.037 0.000 1.283 479 Y HN 0.224 nan 8.280 nan 0.000 0.563 480 R N 6.551 126.477 120.500 -0.956 0.000 2.621 480 R HA 0.291 4.631 4.340 -0.000 0.000 0.284 480 R C -0.878 174.828 176.300 -0.991 0.000 0.998 480 R CA -1.104 54.533 56.100 -0.772 0.000 0.895 480 R CB 1.793 31.910 30.300 -0.304 0.000 1.195 480 R HN 0.860 nan 8.270 nan 0.000 0.450 481 M N 4.639 123.753 119.600 -0.809 0.000 2.261 481 M HA 0.034 4.514 4.480 -0.000 0.000 0.350 481 M C -1.616 174.600 176.300 -0.140 0.000 1.343 481 M CA -0.490 54.512 55.300 -0.496 0.000 1.003 481 M CB 0.250 32.469 32.600 -0.635 0.000 1.848 481 M HN 0.171 nan 8.290 nan 0.000 0.456 482 P HA -0.012 nan 4.420 nan 0.000 0.273 482 P C -0.558 176.464 177.300 -0.462 0.000 1.250 482 P CA -0.521 62.438 63.100 -0.234 0.000 0.793 482 P CB 0.414 32.029 31.700 -0.142 0.000 1.011 483 C N 3.111 121.868 119.300 -0.906 0.000 2.633 483 C HA 0.209 4.669 4.460 -0.000 0.000 0.415 483 C C -1.510 173.334 174.990 -0.243 0.000 1.393 483 C CA -1.112 57.494 59.018 -0.686 0.000 1.700 483 C CB -1.208 26.222 27.740 -0.517 0.000 2.541 483 C HN 0.458 nan 8.230 nan 0.000 0.603 484 P HA 0.289 nan 4.420 nan 0.000 0.274 484 P C -2.734 174.542 177.300 -0.040 0.000 1.246 484 P CA -1.267 61.796 63.100 -0.062 0.000 0.795 484 P CB -0.320 31.363 31.700 -0.029 0.000 1.006 485 P HA 0.038 nan 4.420 nan 0.000 0.267 485 P C 0.155 177.462 177.300 0.012 0.000 1.209 485 P CA 0.664 63.760 63.100 -0.008 0.000 0.763 485 P CB -0.124 31.573 31.700 -0.005 0.000 0.816 486 E N -1.372 118.842 120.200 0.023 0.000 3.799 486 E HA -0.264 4.085 4.350 -0.000 0.000 0.320 486 E C 0.117 176.761 176.600 0.072 0.000 0.760 486 E CA 0.390 56.820 56.400 0.050 0.000 1.153 486 E CB -1.756 27.977 29.700 0.054 0.000 1.589 486 E HN 0.537 nan 8.360 nan 0.000 0.448 487 C N 2.113 121.443 119.300 0.050 0.000 2.576 487 C HA 0.312 4.771 4.460 -0.000 0.000 0.401 487 C C -1.782 173.259 174.990 0.085 0.000 1.314 487 C CA -1.527 57.527 59.018 0.060 0.000 1.855 487 C CB -0.238 27.521 27.740 0.031 0.000 2.537 487 C HN 0.045 nan 8.230 nan 0.000 0.578 488 P HA 0.065 nan 4.420 nan 0.000 0.267 488 P C 0.406 177.793 177.300 0.144 0.000 1.201 488 P CA 0.444 63.641 63.100 0.161 0.000 0.775 488 P CB 0.407 32.258 31.700 0.252 0.000 0.854 489 E N 0.203 120.480 120.200 0.129 0.000 2.285 489 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 489 E C 1.666 178.351 176.600 0.142 0.000 0.997 489 E CA 0.974 57.452 56.400 0.130 0.000 0.845 489 E CB -0.036 29.721 29.700 0.095 0.000 0.782 489 E HN 0.491 nan 8.360 nan 0.000 0.491 490 S N 1.017 116.812 115.700 0.158 0.000 2.383 490 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 490 S C 1.971 176.710 174.600 0.232 0.000 1.026 490 S CA 0.318 58.631 58.200 0.189 0.000 0.981 490 S CB -0.194 63.114 63.200 0.180 0.000 0.818 490 S HN 0.160 nan 8.310 nan 0.000 0.472 491 L N 2.283 123.661 121.223 0.257 0.000 1.976 491 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 491 L C 2.701 179.555 176.870 -0.027 0.000 1.071 491 L CA 2.402 57.312 54.840 0.117 0.000 0.746 491 L CB -1.299 40.786 42.059 0.043 0.000 0.890 491 L HN 0.556 nan 8.230 nan 0.000 0.432 492 H N -0.610 118.423 119.070 -0.061 0.000 2.457 492 H HA -0.216 4.340 4.556 -0.000 0.000 0.297 492 H C 1.829 177.063 175.328 -0.156 0.000 1.092 492 H CA 1.765 57.745 56.048 -0.113 0.000 1.309 492 H CB 0.179 29.916 29.762 -0.043 0.000 1.382 492 H HN 0.486 nan 8.280 nan 0.000 0.535 493 D N 0.695 120.978 120.400 -0.195 0.000 2.084 493 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 493 D C 2.462 178.551 176.300 -0.352 0.000 0.985 493 D CA 0.926 54.781 54.000 -0.242 0.000 0.826 493 D CB -0.525 40.241 40.800 -0.057 0.000 0.978 493 D HN 0.385 nan 8.370 nan 0.000 0.456 494 L N 0.199 121.211 121.223 -0.352 0.000 2.043 494 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 494 L C 2.514 179.035 176.870 -0.581 0.000 1.075 494 L CA 1.733 56.263 54.840 -0.517 0.000 0.752 494 L CB -0.556 41.060 42.059 -0.739 0.000 0.891 494 L HN 0.132 nan 8.230 nan 0.000 0.432 495 M N -1.973 117.212 119.600 -0.692 0.000 2.080 495 M HA -0.298 4.182 4.480 -0.000 0.000 0.260 495 M C 2.339 177.798 176.300 -1.401 0.000 1.068 495 M CA 2.067 56.675 55.300 -1.154 0.000 1.109 495 M CB -0.879 30.977 32.600 -1.239 0.000 1.342 495 M HN 0.393 nan 8.290 nan 0.000 0.405 496 C N -0.206 118.559 119.300 -0.891 0.000 2.432 496 C HA -0.118 4.342 4.460 -0.000 0.000 0.280 496 C C 2.662 177.451 174.990 -0.335 0.000 1.353 496 C CA 0.607 59.355 59.018 -0.450 0.000 1.766 496 C CB -1.176 26.376 27.740 -0.313 0.000 1.924 496 C HN 0.571 nan 8.230 nan 0.000 0.509 497 Q N -0.317 119.254 119.800 -0.382 0.000 2.084 497 Q HA -0.191 4.148 4.340 -0.000 0.000 0.202 497 Q C 2.239 178.082 176.000 -0.262 0.000 0.978 497 Q CA 1.830 57.478 55.803 -0.258 0.000 0.844 497 Q CB -0.150 28.439 28.738 -0.247 0.000 0.898 497 Q HN 0.719 nan 8.270 nan 0.000 0.426 498 C N -0.581 118.456 119.300 -0.439 0.000 2.432 498 C HA -0.110 4.349 4.460 -0.000 0.000 0.280 498 C C 1.206 175.993 174.990 -0.337 0.000 1.353 498 C CA 0.054 58.826 59.018 -0.410 0.000 1.766 498 C CB -0.885 26.515 27.740 -0.566 0.000 1.924 498 C HN 0.644 nan 8.230 nan 0.000 0.509 499 W N 1.302 122.320 121.300 -0.469 0.000 3.269 499 W HA 0.324 4.984 4.660 -0.000 0.000 0.413 499 W C 0.650 177.029 176.519 -0.233 0.000 1.057 499 W CA -0.822 56.041 57.345 -0.804 0.000 1.953 499 W CB -1.110 27.806 29.460 -0.907 0.000 1.053 499 W HN 0.304 nan 8.180 nan 0.000 0.753 500 R N 1.583 122.155 120.500 0.121 0.000 2.421 500 R HA -0.013 4.327 4.340 -0.000 0.000 0.305 500 R C 1.792 178.266 176.300 0.289 0.000 1.039 500 R CA 0.080 56.272 56.100 0.152 0.000 1.003 500 R CB 0.751 31.089 30.300 0.064 0.000 0.959 500 R HN 0.029 nan 8.270 nan 0.000 0.427 501 K N 1.880 122.440 120.400 0.266 0.000 2.228 501 K HA -0.229 4.090 4.320 -0.000 0.000 0.205 501 K C 0.132 176.823 176.600 0.152 0.000 1.045 501 K CA 1.586 58.018 56.287 0.241 0.000 0.931 501 K CB 0.098 32.687 32.500 0.149 0.000 0.727 501 K HN 0.446 nan 8.250 nan 0.000 0.458 502 D N 0.021 120.493 120.400 0.120 0.000 2.347 502 D HA 0.131 4.771 4.640 -0.000 0.000 0.235 502 D C -1.914 174.432 176.300 0.078 0.000 1.149 502 D CA -2.664 51.381 54.000 0.075 0.000 0.850 502 D CB 1.699 42.527 40.800 0.047 0.000 1.061 502 D HN -0.092 nan 8.370 nan 0.000 0.487 503 P HA -0.193 nan 4.420 nan 0.000 0.216 503 P C 0.904 178.223 177.300 0.030 0.000 1.157 503 P CA 1.295 64.428 63.100 0.054 0.000 0.880 503 P CB 0.271 31.987 31.700 0.027 0.000 0.791 504 E N -0.613 119.598 120.200 0.017 0.000 2.204 504 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 504 E C 1.500 178.094 176.600 -0.010 0.000 0.990 504 E CA 1.102 57.502 56.400 0.001 0.000 0.821 504 E CB -0.170 29.530 29.700 -0.001 0.000 0.750 504 E HN 0.604 nan 8.360 nan 0.000 0.477 505 E N 0.238 120.436 120.200 -0.004 0.000 2.538 505 E HA 0.143 4.493 4.350 -0.000 0.000 0.207 505 E C 0.287 176.868 176.600 -0.030 0.000 1.002 505 E CA -0.380 56.008 56.400 -0.021 0.000 0.952 505 E CB 0.295 29.985 29.700 -0.017 0.000 1.031 505 E HN -0.112 nan 8.360 nan 0.000 0.476 506 R N 2.392 122.881 120.500 -0.018 0.000 2.734 506 R HA 0.171 4.511 4.340 -0.000 0.000 0.266 506 R C -2.232 174.015 176.300 -0.088 0.000 1.044 506 R CA -1.200 54.873 56.100 -0.045 0.000 1.128 506 R CB 0.081 30.375 30.300 -0.011 0.000 1.010 506 R HN 0.099 nan 8.270 nan 0.000 0.461 507 P HA 0.045 nan 4.420 nan 0.000 0.273 507 P C -0.735 176.471 177.300 -0.157 0.000 1.250 507 P CA -0.300 62.757 63.100 -0.072 0.000 0.793 507 P CB 0.559 32.267 31.700 0.014 0.000 1.011 508 T N -2.474 112.030 114.554 -0.083 0.000 2.928 508 T HA 0.327 4.677 4.350 -0.000 0.000 0.284 508 T C 0.793 175.396 174.700 -0.162 0.000 1.008 508 T CA -0.318 61.699 62.100 -0.139 0.000 1.057 508 T CB 0.105 68.960 68.868 -0.022 0.000 1.018 508 T HN 0.034 nan 8.240 nan 0.000 0.493 509 F N 0.206 120.110 119.950 -0.077 0.000 2.269 509 F HA 0.058 4.585 4.527 -0.000 0.000 0.301 509 F C 2.499 178.244 175.800 -0.092 0.000 1.082 509 F CA 1.096 59.001 58.000 -0.158 0.000 1.360 509 F CB -0.573 38.334 39.000 -0.155 0.000 1.041 509 F HN 0.809 nan 8.300 nan 0.000 0.512 510 E N -0.833 119.450 120.200 0.138 0.000 2.077 510 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 510 E C 2.171 178.851 176.600 0.132 0.000 0.989 510 E CA 1.336 57.807 56.400 0.118 0.000 0.800 510 E CB -0.324 29.438 29.700 0.103 0.000 0.746 510 E HN 0.588 nan 8.360 nan 0.000 0.452 511 Y N 0.699 121.003 120.300 0.008 0.000 2.220 511 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 511 Y C 1.939 177.870 175.900 0.052 0.000 1.129 511 Y CA 1.088 59.201 58.100 0.021 0.000 1.161 511 Y CB -0.034 38.418 38.460 -0.015 0.000 0.997 511 Y HN -0.022 nan 8.280 nan 0.000 0.522 512 L N 0.659 121.737 121.223 -0.243 0.000 1.971 512 L HA -0.353 3.987 4.340 -0.000 0.000 0.215 512 L C 2.755 179.560 176.870 -0.109 0.000 1.072 512 L CA 2.203 56.868 54.840 -0.292 0.000 0.758 512 L CB -1.038 40.810 42.059 -0.351 0.000 0.889 512 L HN 0.353 nan 8.230 nan 0.000 0.433 513 Q N -0.009 119.773 119.800 -0.031 0.000 2.096 513 Q HA -0.304 4.036 4.340 -0.000 0.000 0.208 513 Q C 2.194 178.212 176.000 0.030 0.000 0.993 513 Q CA 2.366 58.185 55.803 0.026 0.000 0.862 513 Q CB -0.190 28.578 28.738 0.051 0.000 0.915 513 Q HN 0.513 nan 8.270 nan 0.000 0.416 514 A N 0.361 123.194 122.820 0.022 0.000 1.865 514 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 514 A C 1.924 179.506 177.584 -0.004 0.000 1.191 514 A CA 1.469 53.527 52.037 0.035 0.000 0.623 514 A CB -1.243 17.818 19.000 0.103 0.000 0.826 514 A HN 0.657 nan 8.150 nan 0.000 0.444 515 F N 0.686 120.461 119.950 -0.292 0.000 2.091 515 F HA -0.233 4.293 4.527 -0.000 0.000 0.299 515 F C 1.944 177.687 175.800 -0.095 0.000 1.103 515 F CA 2.190 60.010 58.000 -0.300 0.000 1.228 515 F CB -0.267 38.357 39.000 -0.627 0.000 0.984 515 F HN 0.165 nan 8.300 nan 0.000 0.477 516 L N -0.223 121.103 121.223 0.171 0.000 2.044 516 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 516 L C 2.424 179.316 176.870 0.036 0.000 1.075 516 L CA 1.686 56.592 54.840 0.110 0.000 0.747 516 L CB -1.051 41.083 42.059 0.125 0.000 0.903 516 L HN 0.146 nan 8.230 nan 0.000 0.435 517 E N 0.204 120.429 120.200 0.041 0.000 2.273 517 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 517 E C 0.615 177.234 176.600 0.032 0.000 1.002 517 E CA 1.398 57.825 56.400 0.045 0.000 0.828 517 E CB 0.182 29.909 29.700 0.044 0.000 0.747 517 E HN 0.452 nan 8.360 nan 0.000 0.491 518 D N -1.296 119.086 120.400 -0.030 0.000 2.469 518 D HA -0.020 4.619 4.640 -0.000 0.000 0.215 518 D C 0.615 176.820 176.300 -0.159 0.000 1.154 518 D CA -0.218 53.744 54.000 -0.064 0.000 0.832 518 D CB -0.095 40.655 40.800 -0.084 0.000 1.008 518 D HN 0.212 nan 8.370 nan 0.000 0.506 519 Y N 0.480 120.551 120.300 -0.382 0.000 2.181 519 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 519 Y C 1.302 176.845 175.900 -0.595 0.000 1.179 519 Y CA 1.764 59.471 58.100 -0.655 0.000 1.179 519 Y CB -0.183 37.809 38.460 -0.779 0.000 0.973 519 Y HN -0.091 nan 8.280 nan 0.000 0.519 520 F N -2.150 117.762 119.950 -0.064 0.000 2.698 520 F HA 0.051 4.578 4.527 -0.000 0.000 0.295 520 F C 2.064 177.809 175.800 -0.093 0.000 1.124 520 F CA 1.032 58.986 58.000 -0.077 0.000 1.426 520 F CB -0.463 38.540 39.000 0.005 0.000 1.120 520 F HN -0.223 nan 8.300 nan 0.000 0.583 521 T N -1.691 112.888 114.554 0.040 0.000 3.169 521 T HA 0.093 4.443 4.350 -0.000 0.000 0.250 521 T C 1.250 175.908 174.700 -0.070 0.000 1.111 521 T CA 0.881 62.981 62.100 -0.000 0.000 1.010 521 T CB 0.027 68.899 68.868 0.008 0.000 0.984 521 T HN 0.120 nan 8.240 nan 0.000 0.537 522 S N -0.135 115.468 115.700 -0.161 0.000 4.428 522 S HA 0.036 4.506 4.470 -0.000 0.000 0.199 522 S C 1.929 176.367 174.600 -0.269 0.000 1.156 522 S CA -0.142 57.943 58.200 -0.192 0.000 1.134 522 S CB -0.175 62.901 63.200 -0.206 0.000 1.531 522 S HN 0.321 nan 8.310 nan 0.000 0.551 523 T N 2.265 116.526 114.554 -0.488 0.000 2.851 523 T HA 0.142 4.492 4.350 -0.000 0.000 0.262 523 T C 0.072 174.486 174.700 -0.476 0.000 1.043 523 T CA 0.984 62.758 62.100 -0.544 0.000 1.140 523 T CB -0.042 68.298 68.868 -0.881 0.000 0.872 523 T HN 0.156 nan 8.240 nan 0.000 0.446 524 E N 0.978 120.833 120.200 -0.576 0.000 2.914 524 E HA 0.225 4.575 4.350 -0.000 0.000 0.246 524 E C -2.416 174.166 176.600 -0.030 0.000 1.146 524 E CA -1.582 54.662 56.400 -0.261 0.000 0.803 524 E CB 1.729 31.293 29.700 -0.226 0.000 1.409 524 E HN 0.215 nan 8.360 nan 0.000 0.392 525 P HA 0.003 nan 4.420 nan 0.000 0.245 525 P C 0.128 177.492 177.300 0.108 0.000 1.212 525 P CA 0.641 63.783 63.100 0.069 0.000 0.774 525 P CB 0.493 32.203 31.700 0.016 0.000 0.999 526 Q N -0.278 119.591 119.800 0.114 0.000 2.943 526 Q HA 0.179 4.519 4.340 -0.000 0.000 0.327 526 Q C -0.964 175.136 176.000 0.166 0.000 0.937 526 Q CA -0.664 55.204 55.803 0.109 0.000 0.914 526 Q CB 0.278 29.048 28.738 0.053 0.000 1.339 526 Q HN 0.322 nan 8.270 nan 0.000 0.417 527 Y N 1.711 122.087 120.300 0.127 0.000 2.359 527 Y HA 0.136 4.686 4.550 -0.000 0.000 0.334 527 Y C -0.234 175.717 175.900 0.085 0.000 1.058 527 Y CA -0.008 58.189 58.100 0.161 0.000 1.244 527 Y CB 0.824 39.474 38.460 0.316 0.000 1.187 527 Y HN 0.130 nan 8.280 nan 0.000 0.510 528 Q N 8.507 128.016 119.800 -0.485 0.000 2.431 528 Q HA 0.273 4.613 4.340 -0.000 0.000 0.249 528 Q C -2.460 173.090 176.000 -0.751 0.000 1.025 528 Q CA -2.122 53.375 55.803 -0.509 0.000 0.835 528 Q CB 1.269 29.884 28.738 -0.205 0.000 1.207 528 Q HN 0.653 nan 8.270 nan 0.000 0.490 529 P HA -0.102 nan 4.420 nan 0.000 0.247 529 P C 0.463 177.651 177.300 -0.186 0.000 1.141 529 P CA 0.590 63.407 63.100 -0.471 0.000 0.858 529 P CB 0.134 31.709 31.700 -0.207 0.000 0.804 530 G N 2.654 111.406 108.800 -0.080 0.000 2.479 530 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.275 530 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.275 530 G C 0.847 175.754 174.900 0.011 0.000 1.421 530 G CA -0.239 44.854 45.100 -0.012 0.000 1.059 530 G HN 0.436 nan 8.290 nan 0.000 0.535 531 E N -1.044 119.168 120.200 0.020 0.000 2.086 531 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 531 E C 1.930 178.554 176.600 0.040 0.000 0.975 531 E CA 0.806 57.219 56.400 0.022 0.000 0.813 531 E CB 0.158 29.867 29.700 0.016 0.000 0.768 531 E HN 0.409 nan 8.360 nan 0.000 0.457 532 N N -0.761 117.969 118.700 0.049 0.000 2.414 532 N HA 0.178 4.918 4.740 -0.000 0.000 0.177 532 N C 0.058 175.618 175.510 0.082 0.000 1.062 532 N CA 0.352 53.437 53.050 0.058 0.000 0.890 532 N CB 0.764 39.277 38.487 0.042 0.000 1.070 532 N HN 0.046 nan 8.380 nan 0.000 0.454 533 L N 0.000 121.287 121.223 0.106 0.000 2.949 533 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 533 L CA 0.000 54.942 54.840 0.170 0.000 0.813 533 L CB 0.000 42.157 42.059 0.163 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502