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 3g6g_1_B DATA FIRST_RESID 256 DATA SEQUENCE AKDAWEIPRE SLRLEVKLGQ GCFGEVWMGT WNGTTRVAIK TLKPGTMSPE DATA SEQUENCE AFLQEAQVMK KLRHEKLVQL YAVVSEEPIY IVTEYMSKGS LLDFLKGEMG DATA SEQUENCE KYLRLPQLVD MAAQIASGMA YVERMNYVHR DLRAANILVG ENLVCKVADF DATA SEQUENCE XXXXXXXXXX XXXXXGAKFP IKWTAPEAAL YGRFTIKSDV WSFGILLTEL DATA SEQUENCE TTKGRVPYPG MVNREVLDQV ERGYRMPCPP ECPESLHDLM CQCWRKDPEE DATA SEQUENCE RPTFEYLQAF LEDYFTSTEP QYQPGENL 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 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A C 0.000 177.601 177.584 0.028 0.000 1.274 256 A CA 0.000 52.050 52.037 0.022 0.000 0.836 256 A CB 0.000 19.010 19.000 0.017 0.000 0.831 257 K N -0.442 119.980 120.400 0.037 0.000 2.672 257 K HA 0.467 4.806 4.320 0.031 0.000 0.295 257 K C -2.211 174.428 176.600 0.066 0.000 1.042 257 K CA -0.101 56.217 56.287 0.051 0.000 0.869 257 K CB 1.740 34.267 32.500 0.045 0.000 1.541 257 K HN 0.395 nan 8.250 nan 0.000 0.396 258 D N -1.251 119.206 120.400 0.094 0.000 2.614 258 D HA 0.446 5.105 4.640 0.031 0.000 0.264 258 D C 0.010 176.374 176.300 0.107 0.000 1.092 258 D CA -0.590 53.477 54.000 0.112 0.000 1.071 258 D CB 1.298 42.196 40.800 0.163 0.000 1.443 258 D HN 0.415 nan 8.370 nan 0.000 0.528 259 A N -0.523 122.332 122.820 0.058 0.000 2.216 259 A HA 0.025 4.364 4.320 0.031 0.000 0.214 259 A C 1.300 178.837 177.584 -0.079 0.000 1.160 259 A CA 0.521 52.537 52.037 -0.034 0.000 0.725 259 A CB -1.091 17.840 19.000 -0.115 0.000 0.784 259 A HN 0.640 nan 8.150 nan 0.000 0.472 260 W N 0.348 121.679 121.300 0.051 0.000 2.523 260 W HA 0.090 4.769 4.660 0.031 0.000 0.278 260 W C 0.833 177.383 176.519 0.051 0.000 1.236 260 W CA 0.061 57.438 57.345 0.054 0.000 1.306 260 W CB 0.206 29.687 29.460 0.035 0.000 1.101 260 W HN 0.124 nan 8.180 nan 0.000 0.577 261 E N 1.487 121.832 120.200 0.242 0.000 2.568 261 E HA 0.013 4.382 4.350 0.031 0.000 0.262 261 E C -0.023 176.660 176.600 0.139 0.000 0.961 261 E CA 0.700 57.192 56.400 0.153 0.000 0.945 261 E CB 0.167 29.931 29.700 0.106 0.000 0.924 261 E HN 0.254 nan 8.360 nan 0.000 0.467 262 I N -0.017 120.625 120.570 0.120 0.000 3.174 262 I HA 0.663 4.852 4.170 0.031 0.000 0.313 262 I C -2.674 173.493 176.117 0.084 0.000 1.155 262 I CA -2.525 58.859 61.300 0.140 0.000 0.977 262 I CB 2.625 40.757 38.000 0.220 0.000 1.248 262 I HN 0.163 nan 8.210 nan 0.000 0.453 263 P HA 0.361 nan 4.420 nan 0.000 0.296 263 P C -0.091 177.230 177.300 0.036 0.000 1.310 263 P CA -0.798 62.325 63.100 0.039 0.000 0.900 263 P CB 1.847 33.570 31.700 0.038 0.000 1.111 264 R N 1.448 121.932 120.500 -0.026 0.000 2.170 264 R HA -0.176 4.183 4.340 0.031 0.000 0.242 264 R C 0.531 176.848 176.300 0.029 0.000 1.145 264 R CA 1.623 57.700 56.100 -0.038 0.000 0.984 264 R CB -0.841 29.376 30.300 -0.140 0.000 0.869 264 R HN 0.317 nan 8.270 nan 0.000 0.455 265 E N 1.403 121.622 120.200 0.032 0.000 2.418 265 E HA -0.071 4.298 4.350 0.031 0.000 0.197 265 E C 1.616 178.264 176.600 0.080 0.000 1.026 265 E CA 1.322 57.748 56.400 0.043 0.000 0.862 265 E CB 0.163 29.879 29.700 0.026 0.000 0.799 265 E HN 0.573 nan 8.360 nan 0.000 0.518 266 S N -0.249 115.527 115.700 0.127 0.000 2.603 266 S HA 0.087 4.576 4.470 0.031 0.000 0.220 266 S C 0.562 175.320 174.600 0.264 0.000 0.967 266 S CA 0.058 58.378 58.200 0.201 0.000 0.920 266 S CB -0.022 63.354 63.200 0.294 0.000 0.773 266 S HN 0.055 nan 8.310 nan 0.000 0.529 267 L N 1.668 123.004 121.223 0.189 0.000 2.341 267 L HA 0.543 4.902 4.340 0.031 0.000 0.278 267 L C 0.038 176.972 176.870 0.107 0.000 1.005 267 L CA -0.629 54.315 54.840 0.173 0.000 0.818 267 L CB 1.845 44.002 42.059 0.164 0.000 1.259 267 L HN -0.022 nan 8.230 nan 0.000 0.418 268 R N 4.183 124.738 120.500 0.092 0.000 2.288 268 R HA 0.495 4.854 4.340 0.031 0.000 0.326 268 R C -1.056 175.266 176.300 0.036 0.000 0.959 268 R CA -0.695 55.435 56.100 0.050 0.000 0.834 268 R CB 1.336 31.667 30.300 0.051 0.000 1.157 268 R HN 0.514 nan 8.270 nan 0.000 0.470 269 L N 4.149 125.361 121.223 -0.018 0.000 2.342 269 L HA 0.163 4.522 4.340 0.031 0.000 0.285 269 L C 0.930 177.882 176.870 0.136 0.000 1.095 269 L CA 0.099 54.934 54.840 -0.010 0.000 0.843 269 L CB 0.458 42.314 42.059 -0.338 0.000 1.201 269 L HN 0.657 nan 8.230 nan 0.000 0.445 270 E N 2.591 122.912 120.200 0.202 0.000 2.041 270 E HA 0.081 4.449 4.350 0.031 0.000 0.202 270 E C -0.008 176.763 176.600 0.285 0.000 0.945 270 E CA 0.185 56.702 56.400 0.194 0.000 0.878 270 E CB 0.170 29.917 29.700 0.079 0.000 0.886 270 E HN 0.387 nan 8.360 nan 0.000 0.487 271 V N 2.341 122.335 119.914 0.132 0.000 2.546 271 V HA 0.129 4.267 4.120 0.031 0.000 0.284 271 V C 0.189 176.124 176.094 -0.265 0.000 1.050 271 V CA -0.471 61.807 62.300 -0.037 0.000 0.981 271 V CB 1.122 32.908 31.823 -0.061 0.000 0.990 271 V HN 0.196 nan 8.190 nan 0.000 0.474 272 K N 2.705 122.646 120.400 -0.764 0.000 2.219 272 K HA 0.425 4.764 4.320 0.031 0.000 0.258 272 K C 0.192 176.441 176.600 -0.585 0.000 1.008 272 K CA -0.222 55.300 56.287 -1.276 0.000 0.928 272 K CB 0.559 32.234 32.500 -1.375 0.000 0.983 272 K HN 0.643 nan 8.250 nan 0.000 0.484 273 L N 0.978 121.901 121.223 -0.501 0.000 3.227 273 L HA 0.350 4.708 4.340 0.031 0.000 0.287 273 L C 0.504 177.240 176.870 -0.222 0.000 1.161 273 L CA -0.139 54.544 54.840 -0.260 0.000 1.048 273 L CB 1.388 43.350 42.059 -0.162 0.000 1.541 273 L HN 0.899 nan 8.230 nan 0.000 0.590 274 G N -0.367 108.288 108.800 -0.242 0.000 2.328 274 G HA2 0.311 4.290 3.960 0.031 0.000 0.299 274 G HA3 0.311 4.290 3.960 0.031 0.000 0.299 274 G C -2.093 172.738 174.900 -0.116 0.000 1.435 274 G CA -0.504 44.500 45.100 -0.160 0.000 0.865 274 G HN -0.163 nan 8.290 nan 0.000 0.601 275 Q N -1.342 118.419 119.800 -0.065 0.000 2.587 275 Q HA 0.779 5.137 4.340 0.031 0.000 0.293 275 Q C -0.253 175.746 176.000 -0.002 0.000 1.083 275 Q CA -0.599 55.192 55.803 -0.021 0.000 0.792 275 Q CB 2.776 31.502 28.738 -0.020 0.000 1.484 275 Q HN 1.330 nan 8.270 nan 0.000 0.446 276 G N -0.924 107.882 108.800 0.009 0.000 2.600 276 G HA2 0.198 4.177 3.960 0.031 0.000 0.293 276 G HA3 0.198 4.177 3.960 0.031 0.000 0.293 276 G C -0.093 174.762 174.900 -0.074 0.000 1.408 276 G CA -0.343 44.755 45.100 -0.003 0.000 0.782 276 G HN 0.734 nan 8.290 nan 0.000 0.482 277 C N -0.747 118.427 119.300 -0.210 0.000 2.410 277 C HA 0.069 4.547 4.460 0.031 0.000 0.281 277 C C 2.081 176.777 174.990 -0.489 0.000 1.318 277 C CA 1.093 59.851 59.018 -0.433 0.000 1.776 277 C CB -1.535 25.783 27.740 -0.703 0.000 1.942 277 C HN 0.487 nan 8.230 nan 0.000 0.508 278 F N 0.152 120.119 119.950 0.027 0.000 2.721 278 F HA 0.406 4.951 4.527 0.031 0.000 0.301 278 F C 1.449 177.243 175.800 -0.010 0.000 1.096 278 F CA 0.566 58.578 58.000 0.020 0.000 1.308 278 F CB 0.137 39.186 39.000 0.081 0.000 1.086 278 F HN 0.465 nan 8.300 nan 0.000 0.587 279 G N 0.406 109.286 108.800 0.133 0.000 2.373 279 G HA2 0.258 4.237 3.960 0.031 0.000 0.250 279 G HA3 0.258 4.237 3.960 0.031 0.000 0.250 279 G C -1.708 173.251 174.900 0.098 0.000 1.304 279 G CA -0.777 44.376 45.100 0.090 0.000 0.948 279 G HN 0.093 nan 8.290 nan 0.000 0.474 280 E N -1.429 118.845 120.200 0.123 0.000 2.416 280 E HA 0.705 5.074 4.350 0.031 0.000 0.273 280 E C -1.564 175.139 176.600 0.172 0.000 0.935 280 E CA -1.059 55.429 56.400 0.146 0.000 0.784 280 E CB 2.735 32.596 29.700 0.269 0.000 1.301 280 E HN 0.589 nan 8.360 nan 0.000 0.454 281 V N 0.978 120.948 119.914 0.093 0.000 2.588 281 V HA 0.442 4.581 4.120 0.031 0.000 0.304 281 V C -1.387 174.738 176.094 0.051 0.000 1.042 281 V CA -0.656 61.692 62.300 0.080 0.000 0.877 281 V CB 0.932 32.713 31.823 -0.070 0.000 0.996 281 V HN 0.641 nan 8.190 nan 0.000 0.425 282 W N 3.349 124.574 121.300 -0.125 0.000 2.844 282 W HA 0.677 5.356 4.660 0.032 0.000 0.340 282 W C -0.047 176.414 176.519 -0.096 0.000 1.093 282 W CA -0.867 56.416 57.345 -0.104 0.000 1.212 282 W CB 1.877 31.264 29.460 -0.121 0.000 1.422 282 W HN 0.359 nan 8.180 nan 0.000 0.515 283 M N 2.902 122.565 119.600 0.105 0.000 2.188 283 M HA 0.638 5.137 4.480 0.031 0.000 0.357 283 M C 0.019 176.310 176.300 -0.016 0.000 1.204 283 M CA 0.424 55.691 55.300 -0.055 0.000 1.095 283 M CB 0.372 32.810 32.600 -0.269 0.000 1.604 283 M HN 0.668 nan 8.290 nan 0.000 0.464 284 G N 2.638 111.409 108.800 -0.048 0.000 2.827 284 G HA2 0.680 4.658 3.960 0.031 0.000 0.296 284 G HA3 0.680 4.658 3.960 0.031 0.000 0.296 284 G C -1.669 173.249 174.900 0.030 0.000 1.362 284 G CA -0.492 44.616 45.100 0.014 0.000 0.809 284 G HN 0.586 nan 8.290 nan 0.000 0.522 285 T N -0.294 114.311 114.554 0.085 0.000 2.829 285 T HA 0.495 4.864 4.350 0.031 0.000 0.280 285 T C -1.672 173.174 174.700 0.243 0.000 0.999 285 T CA -0.256 61.926 62.100 0.137 0.000 0.983 285 T CB 2.159 71.079 68.868 0.087 0.000 0.968 285 T HN 0.527 nan 8.240 nan 0.000 0.446 286 W N 3.510 124.845 121.300 0.057 0.000 2.532 286 W HA 0.425 5.103 4.660 0.031 0.000 0.321 286 W C -0.186 176.358 176.519 0.041 0.000 1.037 286 W CA -1.385 56.001 57.345 0.068 0.000 1.220 286 W CB 0.036 29.562 29.460 0.110 0.000 1.361 286 W HN 0.757 nan 8.180 nan 0.000 0.468 287 N N 3.749 122.508 118.700 0.098 0.000 2.701 287 N HA -0.214 4.545 4.740 0.031 0.000 0.250 287 N C 1.117 176.595 175.510 -0.053 0.000 1.046 287 N CA 2.175 55.168 53.050 -0.095 0.000 0.733 287 N CB -1.368 36.894 38.487 -0.375 0.000 0.973 287 N HN 1.261 nan 8.380 nan 0.000 0.541 288 G N -1.788 107.032 108.800 0.033 0.000 2.186 288 G HA2 -0.388 3.591 3.960 0.031 0.000 0.266 288 G HA3 -0.388 3.591 3.960 0.031 0.000 0.266 288 G C 0.704 175.610 174.900 0.010 0.000 0.982 288 G CA 1.984 47.099 45.100 0.026 0.000 0.670 288 G HN 1.105 nan 8.290 nan 0.000 0.533 289 T N -4.063 110.488 114.554 -0.005 0.000 3.186 289 T HA 0.429 4.798 4.350 0.031 0.000 0.292 289 T C 0.290 175.003 174.700 0.022 0.000 0.915 289 T CA 0.921 63.017 62.100 -0.006 0.000 0.902 289 T CB 0.825 69.666 68.868 -0.045 0.000 1.192 289 T HN 0.573 nan 8.240 nan 0.000 0.563 290 T N 2.378 116.977 114.554 0.076 0.000 2.809 290 T HA 0.542 4.911 4.350 0.031 0.000 0.284 290 T C -0.380 174.464 174.700 0.240 0.000 0.992 290 T CA -0.706 61.496 62.100 0.169 0.000 0.957 290 T CB 2.042 71.047 68.868 0.227 0.000 0.942 290 T HN 0.158 nan 8.240 nan 0.000 0.439 291 R N 1.846 122.458 120.500 0.187 0.000 2.438 291 R HA 0.580 4.939 4.340 0.031 0.000 0.287 291 R C 0.100 176.521 176.300 0.202 0.000 1.077 291 R CA -0.361 55.805 56.100 0.110 0.000 1.034 291 R CB 0.633 30.928 30.300 -0.008 0.000 0.993 291 R HN 0.601 nan 8.270 nan 0.000 0.459 292 V N -1.094 118.888 119.914 0.113 0.000 3.181 292 V HA 0.896 5.035 4.120 0.031 0.000 0.308 292 V C -0.991 175.143 176.094 0.066 0.000 1.214 292 V CA -1.199 61.188 62.300 0.145 0.000 1.053 292 V CB 2.006 33.941 31.823 0.187 0.000 1.069 292 V HN 0.796 nan 8.190 nan 0.000 0.441 293 A N 1.715 124.585 122.820 0.084 0.000 2.337 293 A HA 0.954 5.293 4.320 0.031 0.000 0.329 293 A C -0.771 176.806 177.584 -0.011 0.000 1.146 293 A CA -0.709 51.375 52.037 0.078 0.000 0.800 293 A CB 0.864 19.936 19.000 0.119 0.000 1.220 293 A HN 0.993 nan 8.150 nan 0.000 0.472 294 I N 1.565 122.124 120.570 -0.019 0.000 2.468 294 I HA 0.334 4.523 4.170 0.031 0.000 0.285 294 I C -0.055 176.008 176.117 -0.090 0.000 1.039 294 I CA -0.316 60.925 61.300 -0.099 0.000 1.074 294 I CB 2.023 39.895 38.000 -0.213 0.000 1.228 294 I HN 0.635 nan 8.210 nan 0.000 0.436 295 K N 4.889 125.259 120.400 -0.049 0.000 2.248 295 K HA 0.508 4.846 4.320 0.031 0.000 0.281 295 K C -0.644 176.008 176.600 0.086 0.000 1.054 295 K CA -0.287 56.032 56.287 0.052 0.000 0.903 295 K CB 0.986 33.554 32.500 0.115 0.000 1.077 295 K HN 0.603 nan 8.250 nan 0.000 0.474 296 T N 3.918 118.498 114.554 0.044 0.000 2.907 296 T HA 0.265 4.634 4.350 0.031 0.000 0.284 296 T C -0.613 174.058 174.700 -0.047 0.000 1.004 296 T CA -0.719 61.385 62.100 0.006 0.000 1.063 296 T CB 1.045 69.894 68.868 -0.032 0.000 0.992 296 T HN 0.431 nan 8.240 nan 0.000 0.483 297 L N 2.580 123.594 121.223 -0.349 0.000 2.282 297 L HA 0.488 4.847 4.340 0.031 0.000 0.288 297 L C 0.093 176.821 176.870 -0.235 0.000 1.033 297 L CA -0.553 53.909 54.840 -0.630 0.000 0.807 297 L CB 0.881 42.076 42.059 -1.442 0.000 1.209 297 L HN 0.504 nan 8.230 nan 0.000 0.423 298 K N 6.541 126.879 120.400 -0.104 0.000 2.383 298 K HA 0.279 4.618 4.320 0.031 0.000 0.286 298 K C -2.249 174.322 176.600 -0.048 0.000 1.051 298 K CA -1.514 54.750 56.287 -0.039 0.000 0.974 298 K CB 0.604 33.104 32.500 0.000 0.000 0.968 298 K HN 0.423 nan 8.250 nan 0.000 0.475 299 P HA -0.008 nan 4.420 nan 0.000 0.261 299 P C 0.302 177.591 177.300 -0.019 0.000 1.203 299 P CA 0.637 63.713 63.100 -0.041 0.000 0.767 299 P CB 0.811 32.491 31.700 -0.033 0.000 0.785 300 G N 3.292 112.084 108.800 -0.013 0.000 2.784 300 G HA2 -0.306 3.673 3.960 0.031 0.000 0.204 300 G HA3 -0.306 3.673 3.960 0.031 0.000 0.204 300 G C 1.263 176.186 174.900 0.039 0.000 1.300 300 G CA 0.296 45.400 45.100 0.008 0.000 0.863 300 G HN 0.505 nan 8.290 nan 0.000 0.541 301 T N -0.794 113.794 114.554 0.057 0.000 2.946 301 T HA 0.239 4.608 4.350 0.031 0.000 0.270 301 T C 0.883 175.756 174.700 0.290 0.000 1.129 301 T CA 2.219 64.396 62.100 0.127 0.000 1.103 301 T CB 0.140 69.061 68.868 0.088 0.000 0.839 301 T HN 1.133 nan 8.240 nan 0.000 0.544 302 M N 0.974 120.681 119.600 0.178 0.000 2.523 302 M HA 0.353 4.852 4.480 0.031 0.000 0.287 302 M C -1.023 175.297 176.300 0.033 0.000 1.160 302 M CA -0.652 54.716 55.300 0.114 0.000 0.902 302 M CB 2.166 34.777 32.600 0.018 0.000 1.752 302 M HN 0.165 nan 8.290 nan 0.000 0.504 303 S N 2.855 118.570 115.700 0.025 0.000 2.572 303 S HA 0.326 4.815 4.470 0.031 0.000 0.279 303 S C -2.259 172.363 174.600 0.036 0.000 1.341 303 S CA -0.644 57.569 58.200 0.020 0.000 1.043 303 S CB 0.608 63.818 63.200 0.017 0.000 0.887 303 S HN 0.578 nan 8.310 nan 0.000 0.516 304 P HA -0.114 nan 4.420 nan 0.000 0.218 304 P C 1.301 178.652 177.300 0.085 0.000 1.148 304 P CA 1.125 64.260 63.100 0.058 0.000 0.822 304 P CB 0.086 31.802 31.700 0.027 0.000 0.784 305 E N -0.058 120.171 120.200 0.047 0.000 2.001 305 E HA -0.146 4.223 4.350 0.031 0.000 0.193 305 E C 2.188 178.801 176.600 0.023 0.000 0.994 305 E CA 1.591 58.008 56.400 0.029 0.000 0.815 305 E CB -1.443 28.264 29.700 0.012 0.000 0.770 305 E HN 0.120 nan 8.360 nan 0.000 0.453 306 A N 1.248 124.077 122.820 0.014 0.000 1.892 306 A HA -0.223 4.116 4.320 0.031 0.000 0.218 306 A C 2.163 179.734 177.584 -0.021 0.000 1.188 306 A CA 1.820 53.845 52.037 -0.021 0.000 0.631 306 A CB -1.014 17.961 19.000 -0.041 0.000 0.822 306 A HN 0.276 nan 8.150 nan 0.000 0.447 307 F N 0.015 119.893 119.950 -0.119 0.000 2.171 307 F HA -0.040 4.506 4.527 0.031 0.000 0.300 307 F C 1.662 177.407 175.800 -0.092 0.000 1.090 307 F CA 1.507 59.433 58.000 -0.123 0.000 1.293 307 F CB -0.072 38.875 39.000 -0.089 0.000 1.013 307 F HN 0.121 nan 8.300 nan 0.000 0.486 308 L N -0.255 120.956 121.223 -0.020 0.000 2.591 308 L HA -0.006 4.353 4.340 0.031 0.000 0.228 308 L C 1.980 178.766 176.870 -0.140 0.000 1.133 308 L CA 0.219 54.999 54.840 -0.099 0.000 0.880 308 L CB -0.444 41.628 42.059 0.022 0.000 1.033 308 L HN 0.183 nan 8.230 nan 0.000 0.450 309 Q N -0.002 119.717 119.800 -0.135 0.000 2.167 309 Q HA -0.242 4.117 4.340 0.031 0.000 0.202 309 Q C 1.930 177.829 176.000 -0.168 0.000 0.970 309 Q CA 1.331 57.060 55.803 -0.123 0.000 0.855 309 Q CB 0.030 28.710 28.738 -0.097 0.000 0.911 309 Q HN 0.476 nan 8.270 nan 0.000 0.438 310 E N 0.666 120.718 120.200 -0.246 0.000 2.038 310 E HA -0.241 4.128 4.350 0.031 0.000 0.195 310 E C 1.921 178.359 176.600 -0.270 0.000 1.000 310 E CA 1.152 57.388 56.400 -0.274 0.000 0.803 310 E CB -0.082 29.398 29.700 -0.366 0.000 0.750 310 E HN 0.350 nan 8.360 nan 0.000 0.448 311 A N 0.995 123.638 122.820 -0.296 0.000 1.940 311 A HA -0.218 4.121 4.320 0.031 0.000 0.219 311 A C 2.112 179.521 177.584 -0.292 0.000 1.176 311 A CA 1.381 53.239 52.037 -0.297 0.000 0.631 311 A CB -0.453 18.389 19.000 -0.263 0.000 0.814 311 A HN 0.293 nan 8.150 nan 0.000 0.446 312 Q N -0.350 119.325 119.800 -0.208 0.000 2.135 312 Q HA -0.120 4.239 4.340 0.031 0.000 0.204 312 Q C 2.312 178.226 176.000 -0.143 0.000 0.981 312 Q CA 1.619 57.331 55.803 -0.153 0.000 0.856 312 Q CB -0.634 28.052 28.738 -0.086 0.000 0.902 312 Q HN 0.523 nan 8.270 nan 0.000 0.425 313 V N 0.896 120.719 119.914 -0.151 0.000 2.323 313 V HA -0.232 3.906 4.120 0.031 0.000 0.244 313 V C 2.333 178.283 176.094 -0.239 0.000 1.041 313 V CA 1.519 63.728 62.300 -0.151 0.000 1.025 313 V CB -0.474 31.261 31.823 -0.147 0.000 0.656 313 V HN 0.334 nan 8.190 nan 0.000 0.451 314 M N -0.652 118.786 119.600 -0.269 0.000 2.229 314 M HA -0.185 4.314 4.480 0.031 0.000 0.264 314 M C 2.191 178.292 176.300 -0.333 0.000 1.063 314 M CA 1.670 56.797 55.300 -0.288 0.000 1.114 314 M CB -0.500 31.921 32.600 -0.298 0.000 1.387 314 M HN 0.222 nan 8.290 nan 0.000 0.420 315 K N 0.547 120.686 120.400 -0.436 0.000 2.152 315 K HA -0.155 4.183 4.320 0.031 0.000 0.206 315 K C 1.491 178.042 176.600 -0.081 0.000 1.048 315 K CA 1.201 57.195 56.287 -0.488 0.000 0.933 315 K CB -0.049 32.151 32.500 -0.500 0.000 0.721 315 K HN 0.172 nan 8.250 nan 0.000 0.447 316 K N 0.180 120.540 120.400 -0.067 0.000 2.404 316 K HA 0.177 4.516 4.320 0.031 0.000 0.194 316 K C -0.319 176.301 176.600 0.033 0.000 1.023 316 K CA 0.157 56.462 56.287 0.029 0.000 1.094 316 K CB 0.425 32.958 32.500 0.054 0.000 0.841 316 K HN -0.018 nan 8.250 nan 0.000 0.523 317 L N 0.837 122.054 121.223 -0.010 0.000 2.333 317 L HA 0.487 4.845 4.340 0.031 0.000 0.280 317 L C -0.639 176.301 176.870 0.115 0.000 1.004 317 L CA -0.806 54.083 54.840 0.080 0.000 0.820 317 L CB 1.810 43.833 42.059 -0.059 0.000 1.247 317 L HN -0.066 nan 8.230 nan 0.000 0.416 318 R N 3.235 123.828 120.500 0.156 0.000 2.518 318 R HA 0.472 4.830 4.340 0.031 0.000 0.296 318 R C -1.650 174.460 176.300 -0.316 0.000 1.080 318 R CA -0.502 55.590 56.100 -0.013 0.000 0.922 318 R CB 1.009 31.352 30.300 0.073 0.000 1.184 318 R HN 0.681 nan 8.270 nan 0.000 0.445 319 H N 2.626 121.439 119.070 -0.428 0.000 3.112 319 H HA 0.029 4.604 4.556 0.031 0.000 0.347 319 H C -0.106 175.076 175.328 -0.243 0.000 1.188 319 H CA -0.191 55.540 56.048 -0.528 0.000 1.240 319 H CB 1.966 31.147 29.762 -0.968 0.000 1.920 319 H HN 0.856 nan 8.280 nan 0.000 0.535 320 E N 2.065 121.942 120.200 -0.539 0.000 2.401 320 E HA -0.105 4.264 4.350 0.031 0.000 0.199 320 E C 0.041 176.592 176.600 -0.082 0.000 1.023 320 E CA 0.812 57.055 56.400 -0.262 0.000 0.859 320 E CB 0.248 29.777 29.700 -0.285 0.000 0.780 320 E HN 0.191 nan 8.360 nan 0.000 0.523 321 K N 0.455 120.920 120.400 0.108 0.000 2.414 321 K HA 0.255 4.594 4.320 0.031 0.000 0.204 321 K C -0.423 176.232 176.600 0.092 0.000 1.026 321 K CA -0.349 56.019 56.287 0.136 0.000 1.108 321 K CB 0.681 33.289 32.500 0.180 0.000 0.855 321 K HN 0.109 nan 8.250 nan 0.000 0.517 322 L N 0.832 122.097 121.223 0.070 0.000 2.346 322 L HA 0.350 4.708 4.340 0.031 0.000 0.276 322 L C -0.540 176.325 176.870 -0.008 0.000 1.006 322 L CA -0.985 53.867 54.840 0.019 0.000 0.817 322 L CB 1.936 44.005 42.059 0.017 0.000 1.272 322 L HN -0.212 nan 8.230 nan 0.000 0.421 323 V N 4.114 124.016 119.914 -0.019 0.000 2.493 323 V HA 0.054 4.192 4.120 0.031 0.000 0.292 323 V C 0.248 176.308 176.094 -0.056 0.000 1.016 323 V CA -0.034 62.243 62.300 -0.039 0.000 1.097 323 V CB 0.606 32.415 31.823 -0.024 0.000 0.947 323 V HN 0.823 nan 8.190 nan 0.000 0.479 324 Q N 4.476 124.240 119.800 -0.059 0.000 2.294 324 Q HA 0.334 4.693 4.340 0.031 0.000 0.257 324 Q C -0.658 175.312 176.000 -0.051 0.000 0.955 324 Q CA -0.418 55.381 55.803 -0.006 0.000 0.936 324 Q CB 1.150 29.956 28.738 0.113 0.000 1.188 324 Q HN 0.636 nan 8.270 nan 0.000 0.420 325 L N 5.410 126.614 121.223 -0.032 0.000 2.540 325 L HA -0.052 4.306 4.340 0.031 0.000 0.276 325 L C -0.382 176.701 176.870 0.355 0.000 1.212 325 L CA 1.095 55.909 54.840 -0.043 0.000 0.893 325 L CB 0.081 41.933 42.059 -0.345 0.000 1.138 325 L HN 0.761 nan 8.230 nan 0.000 0.491 326 Y N 3.916 124.264 120.300 0.080 0.000 2.351 326 Y HA 0.619 5.188 4.550 0.032 0.000 0.291 326 Y C 0.891 176.913 175.900 0.202 0.000 1.153 326 Y CA 0.127 58.311 58.100 0.141 0.000 1.193 326 Y CB -0.387 37.992 38.460 -0.135 0.000 1.187 326 Y HN 0.684 nan 8.280 nan 0.000 0.524 327 A N -0.544 122.360 122.820 0.139 0.000 2.599 327 A HA 0.651 4.989 4.320 0.031 0.000 0.290 327 A C -1.548 176.068 177.584 0.053 0.000 1.101 327 A CA -0.093 52.025 52.037 0.135 0.000 0.674 327 A CB 0.998 19.888 19.000 -0.184 0.000 1.277 327 A HN 0.155 nan 8.150 nan 0.000 0.419 328 V N -1.738 118.240 119.914 0.107 0.000 3.001 328 V HA 0.935 5.074 4.120 0.031 0.000 0.314 328 V C -1.116 175.026 176.094 0.080 0.000 1.099 328 V CA -0.757 61.587 62.300 0.073 0.000 0.989 328 V CB 1.729 33.582 31.823 0.050 0.000 1.040 328 V HN 1.069 nan 8.190 nan 0.000 0.434 329 V N 3.200 123.161 119.914 0.078 0.000 2.409 329 V HA 0.375 4.514 4.120 0.031 0.000 0.290 329 V C 0.800 176.900 176.094 0.010 0.000 1.017 329 V CA 0.207 62.512 62.300 0.009 0.000 0.841 329 V CB 1.250 33.007 31.823 -0.110 0.000 1.003 329 V HN 1.041 nan 8.190 nan 0.000 0.426 330 S N 2.534 118.242 115.700 0.013 0.000 2.562 330 S HA 0.113 4.602 4.470 0.031 0.000 0.221 330 S C 0.570 175.166 174.600 -0.007 0.000 0.975 330 S CA 0.159 58.373 58.200 0.024 0.000 0.918 330 S CB 0.004 63.224 63.200 0.032 0.000 0.772 330 S HN 0.752 nan 8.310 nan 0.000 0.531 331 E N 2.133 122.303 120.200 -0.051 0.000 2.151 331 E HA 0.305 4.674 4.350 0.031 0.000 0.275 331 E C -0.650 175.885 176.600 -0.107 0.000 0.936 331 E CA -0.402 55.958 56.400 -0.067 0.000 0.777 331 E CB 0.881 30.540 29.700 -0.068 0.000 1.108 331 E HN 0.258 nan 8.360 nan 0.000 0.401 332 E N 3.341 123.491 120.200 -0.083 0.000 2.529 332 E HA 0.043 4.412 4.350 0.031 0.000 0.259 332 E C -1.968 174.561 176.600 -0.118 0.000 0.966 332 E CA -0.780 55.563 56.400 -0.095 0.000 0.937 332 E CB -0.219 29.440 29.700 -0.067 0.000 0.923 332 E HN 0.159 nan 8.360 nan 0.000 0.468 333 P HA 0.063 nan 4.420 nan 0.000 0.271 333 P C -0.447 176.727 177.300 -0.211 0.000 1.233 333 P CA 0.063 63.091 63.100 -0.120 0.000 0.764 333 P CB 0.382 32.063 31.700 -0.032 0.000 0.825 334 I N 4.054 124.572 120.570 -0.086 0.000 2.696 334 I HA 0.097 4.286 4.170 0.031 0.000 0.284 334 I C 0.227 176.546 176.117 0.336 0.000 1.129 334 I CA 0.145 61.450 61.300 0.009 0.000 1.410 334 I CB 0.040 38.054 38.000 0.024 0.000 1.399 334 I HN 0.283 nan 8.210 nan 0.000 0.579 335 Y N 5.068 125.423 120.300 0.091 0.000 2.524 335 Y HA 0.592 5.161 4.550 0.032 0.000 0.347 335 Y C -0.196 175.774 175.900 0.117 0.000 1.005 335 Y CA -1.496 56.665 58.100 0.103 0.000 1.025 335 Y CB 1.670 40.138 38.460 0.012 0.000 1.275 335 Y HN 0.266 nan 8.280 nan 0.000 0.460 336 I N 3.291 123.999 120.570 0.229 0.000 2.436 336 I HA 0.521 4.709 4.170 0.031 0.000 0.289 336 I C -0.932 175.177 176.117 -0.013 0.000 1.010 336 I CA -1.041 60.289 61.300 0.051 0.000 1.098 336 I CB 1.797 39.760 38.000 -0.062 0.000 1.266 336 I HN 0.155 nan 8.210 nan 0.000 0.434 337 V N 4.456 124.337 119.914 -0.056 0.000 2.459 337 V HA 0.666 4.804 4.120 0.031 0.000 0.295 337 V C 0.170 176.185 176.094 -0.132 0.000 1.029 337 V CA -0.401 61.833 62.300 -0.110 0.000 0.874 337 V CB 1.701 33.396 31.823 -0.214 0.000 0.985 337 V HN 0.904 nan 8.190 nan 0.000 0.438 338 T N -0.038 114.393 114.554 -0.205 0.000 2.865 338 T HA 0.590 4.958 4.350 0.031 0.000 0.294 338 T C -0.347 173.921 174.700 -0.721 0.000 1.119 338 T CA -0.812 61.047 62.100 -0.403 0.000 1.007 338 T CB 1.854 70.582 68.868 -0.233 0.000 1.225 338 T HN 0.922 nan 8.240 nan 0.000 0.515 339 E N 0.430 119.940 120.200 -1.151 0.000 2.458 339 E HA 0.032 4.401 4.350 0.031 0.000 0.264 339 E C -1.285 175.218 176.600 -0.161 0.000 1.097 339 E CA -0.539 55.437 56.400 -0.707 0.000 0.973 339 E CB 0.221 29.702 29.700 -0.364 0.000 0.963 339 E HN 0.655 nan 8.360 nan 0.000 0.451 340 Y N 2.453 122.687 120.300 -0.110 0.000 2.377 340 Y HA 0.344 4.914 4.550 0.032 0.000 0.339 340 Y C -0.859 175.032 175.900 -0.015 0.000 1.011 340 Y CA -1.327 56.747 58.100 -0.042 0.000 1.093 340 Y CB 1.471 39.939 38.460 0.013 0.000 1.201 340 Y HN 0.465 nan 8.280 nan 0.000 0.455 341 M N 5.377 124.532 119.600 -0.741 0.000 2.114 341 M HA 0.188 4.687 4.480 0.031 0.000 0.332 341 M C 0.913 176.722 176.300 -0.817 0.000 1.014 341 M CA -0.324 54.649 55.300 -0.545 0.000 0.956 341 M CB 1.512 33.934 32.600 -0.297 0.000 1.551 341 M HN 0.857 nan 8.290 nan 0.000 0.427 342 S N 2.242 117.662 115.700 -0.468 0.000 2.481 342 S HA -0.014 4.475 4.470 0.031 0.000 0.231 342 S C 1.059 175.580 174.600 -0.132 0.000 0.996 342 S CA 0.754 58.793 58.200 -0.268 0.000 0.942 342 S CB 0.014 63.215 63.200 0.002 0.000 0.768 342 S HN 0.731 nan 8.310 nan 0.000 0.520 343 K N 0.893 121.209 120.400 -0.139 0.000 2.402 343 K HA 0.412 4.750 4.320 0.031 0.000 0.204 343 K C 0.921 177.545 176.600 0.040 0.000 1.056 343 K CA 0.214 56.500 56.287 -0.001 0.000 1.069 343 K CB 0.875 33.368 32.500 -0.012 0.000 0.888 343 K HN 0.452 nan 8.250 nan 0.000 0.546 344 G N 1.763 110.536 108.800 -0.044 0.000 2.681 344 G HA2 -0.287 3.691 3.960 0.031 0.000 0.220 344 G HA3 -0.287 3.691 3.960 0.031 0.000 0.220 344 G C -0.233 174.699 174.900 0.053 0.000 1.353 344 G CA -0.312 44.797 45.100 0.015 0.000 0.872 344 G HN 0.280 nan 8.290 nan 0.000 0.557 345 S N -0.766 115.000 115.700 0.110 0.000 2.585 345 S HA 0.432 4.920 4.470 0.031 0.000 0.273 345 S C 1.554 176.229 174.600 0.125 0.000 1.339 345 S CA 0.408 58.693 58.200 0.141 0.000 1.028 345 S CB 1.527 64.845 63.200 0.196 0.000 0.906 345 S HN 1.947 nan 8.310 nan 0.000 0.528 346 L N 2.789 124.059 121.223 0.080 0.000 2.083 346 L HA 0.056 4.415 4.340 0.031 0.000 0.209 346 L C 2.125 179.085 176.870 0.149 0.000 1.083 346 L CA 1.613 56.508 54.840 0.092 0.000 0.752 346 L CB -1.142 40.935 42.059 0.030 0.000 0.899 346 L HN 0.861 nan 8.230 nan 0.000 0.433 347 L N -0.240 121.048 121.223 0.107 0.000 1.990 347 L HA -0.254 4.104 4.340 0.031 0.000 0.213 347 L C 2.029 178.971 176.870 0.119 0.000 1.072 347 L CA 2.143 57.047 54.840 0.107 0.000 0.755 347 L CB -1.013 41.093 42.059 0.078 0.000 0.889 347 L HN 0.338 nan 8.230 nan 0.000 0.432 348 D N -1.229 119.247 120.400 0.127 0.000 2.144 348 D HA -0.211 4.447 4.640 0.031 0.000 0.200 348 D C 2.040 178.413 176.300 0.121 0.000 0.978 348 D CA 1.317 55.381 54.000 0.106 0.000 0.833 348 D CB -0.337 40.520 40.800 0.096 0.000 0.961 348 D HN 0.400 nan 8.370 nan 0.000 0.470 349 F N 1.002 120.966 119.950 0.024 0.000 2.146 349 F HA -0.068 4.476 4.527 0.029 0.000 0.298 349 F C 2.109 177.922 175.800 0.021 0.000 1.096 349 F CA 0.967 58.981 58.000 0.022 0.000 1.275 349 F CB -0.053 38.960 39.000 0.022 0.000 1.008 349 F HN -0.120 nan 8.300 nan 0.000 0.480 350 L N 0.072 121.415 121.223 0.199 0.000 2.156 350 L HA -0.185 4.174 4.340 0.031 0.000 0.208 350 L C 2.172 179.048 176.870 0.011 0.000 1.095 350 L CA 1.270 56.172 54.840 0.102 0.000 0.770 350 L CB -0.508 41.623 42.059 0.120 0.000 0.914 350 L HN 0.098 nan 8.230 nan 0.000 0.439 351 K N -0.076 120.331 120.400 0.012 0.000 2.305 351 K HA 0.123 4.461 4.320 0.031 0.000 0.199 351 K C 1.206 177.771 176.600 -0.058 0.000 1.047 351 K CA 0.529 56.809 56.287 -0.012 0.000 0.976 351 K CB -0.164 32.345 32.500 0.015 0.000 0.765 351 K HN 0.232 nan 8.250 nan 0.000 0.474 352 G N 1.372 110.115 108.800 -0.094 0.000 2.563 352 G HA2 -0.061 3.917 3.960 0.031 0.000 0.283 352 G HA3 -0.061 3.917 3.960 0.031 0.000 0.283 352 G C 0.431 175.223 174.900 -0.179 0.000 1.309 352 G CA -0.393 44.631 45.100 -0.127 0.000 1.022 352 G HN 0.158 nan 8.290 nan 0.000 0.501 353 E N -1.016 119.094 120.200 -0.150 0.000 2.208 353 E HA -0.238 4.131 4.350 0.031 0.000 0.202 353 E C 2.226 178.722 176.600 -0.175 0.000 1.014 353 E CA 1.248 57.568 56.400 -0.134 0.000 0.819 353 E CB -0.069 29.590 29.700 -0.068 0.000 0.735 353 E HN 0.340 nan 8.360 nan 0.000 0.469 354 M N -0.160 119.261 119.600 -0.299 0.000 2.697 354 M HA -0.090 4.408 4.480 0.031 0.000 0.276 354 M C 2.233 178.384 176.300 -0.248 0.000 1.078 354 M CA 1.752 56.833 55.300 -0.366 0.000 1.079 354 M CB -1.698 30.262 32.600 -1.067 0.000 1.207 354 M HN 0.181 nan 8.290 nan 0.000 0.506 355 G N 1.467 110.097 108.800 -0.283 0.000 3.327 355 G HA2 -0.108 3.871 3.960 0.031 0.000 0.218 355 G HA3 -0.108 3.871 3.960 0.031 0.000 0.218 355 G C 1.218 176.031 174.900 -0.144 0.000 1.261 355 G CA 0.448 45.487 45.100 -0.102 0.000 1.438 355 G HN 0.712 nan 8.290 nan 0.000 0.530 356 K N -1.110 119.114 120.400 -0.294 0.000 2.356 356 K HA 0.072 4.411 4.320 0.031 0.000 0.195 356 K C 0.905 177.229 176.600 -0.460 0.000 1.037 356 K CA 0.258 56.297 56.287 -0.414 0.000 1.014 356 K CB -0.011 32.143 32.500 -0.577 0.000 0.815 356 K HN 0.433 nan 8.250 nan 0.000 0.507 357 Y N 1.405 121.696 120.300 -0.014 0.000 2.449 357 Y HA 0.288 4.854 4.550 0.027 0.000 0.254 357 Y C 0.422 176.341 175.900 0.031 0.000 1.140 357 Y CA -0.848 57.256 58.100 0.007 0.000 1.272 357 Y CB 0.396 38.858 38.460 0.003 0.000 1.114 357 Y HN -0.172 nan 8.280 nan 0.000 0.525 358 L N 2.590 123.896 121.223 0.139 0.000 2.462 358 L HA 0.099 4.458 4.340 0.031 0.000 0.272 358 L C 0.284 177.219 176.870 0.108 0.000 1.166 358 L CA 0.093 55.012 54.840 0.132 0.000 0.880 358 L CB 0.167 42.307 42.059 0.134 0.000 1.142 358 L HN 0.120 nan 8.230 nan 0.000 0.473 359 R N 2.054 122.619 120.500 0.108 0.000 2.810 359 R HA 0.319 4.677 4.340 0.031 0.000 0.245 359 R C 1.044 177.401 176.300 0.095 0.000 1.168 359 R CA -0.970 55.198 56.100 0.112 0.000 1.096 359 R CB 0.560 30.940 30.300 0.132 0.000 1.259 359 R HN 0.545 nan 8.270 nan 0.000 0.518 360 L N 1.724 123.020 121.223 0.122 0.000 2.051 360 L HA -0.162 4.196 4.340 0.031 0.000 0.214 360 L C -0.786 176.145 176.870 0.103 0.000 1.076 360 L CA 2.318 57.222 54.840 0.108 0.000 0.758 360 L CB -1.165 40.980 42.059 0.142 0.000 0.890 360 L HN 0.346 nan 8.230 nan 0.000 0.433 361 P HA -0.159 nan 4.420 nan 0.000 0.216 361 P C 1.346 178.657 177.300 0.019 0.000 1.153 361 P CA 1.214 64.190 63.100 -0.207 0.000 0.848 361 P CB 0.070 31.483 31.700 -0.478 0.000 0.787 362 Q N -0.817 118.994 119.800 0.019 0.000 2.119 362 Q HA -0.039 4.320 4.340 0.031 0.000 0.201 362 Q C 2.144 178.183 176.000 0.065 0.000 0.972 362 Q CA 1.174 57.007 55.803 0.050 0.000 0.847 362 Q CB -1.022 27.759 28.738 0.071 0.000 0.903 362 Q HN 0.245 nan 8.270 nan 0.000 0.433 363 L N -0.944 120.321 121.223 0.069 0.000 2.109 363 L HA -0.093 4.266 4.340 0.031 0.000 0.207 363 L C 2.069 178.957 176.870 0.031 0.000 1.086 363 L CA 0.457 55.329 54.840 0.053 0.000 0.760 363 L CB -0.350 41.738 42.059 0.049 0.000 0.910 363 L HN 0.073 nan 8.230 nan 0.000 0.437 364 V N 0.293 120.233 119.914 0.044 0.000 2.358 364 V HA -0.322 3.816 4.120 0.031 0.000 0.246 364 V C 2.201 178.323 176.094 0.047 0.000 1.047 364 V CA 2.220 64.515 62.300 -0.009 0.000 1.035 364 V CB -0.441 31.341 31.823 -0.069 0.000 0.658 364 V HN 0.528 nan 8.190 nan 0.000 0.452 365 D N -0.432 120.021 120.400 0.089 0.000 2.123 365 D HA -0.249 4.409 4.640 0.031 0.000 0.196 365 D C 2.169 178.504 176.300 0.058 0.000 0.992 365 D CA 1.820 55.865 54.000 0.075 0.000 0.833 365 D CB -0.144 40.696 40.800 0.068 0.000 0.954 365 D HN 0.373 nan 8.370 nan 0.000 0.455 366 M N 0.068 119.696 119.600 0.047 0.000 2.108 366 M HA -0.155 4.344 4.480 0.031 0.000 0.261 366 M C 2.365 178.707 176.300 0.070 0.000 1.066 366 M CA 1.713 57.035 55.300 0.037 0.000 1.107 366 M CB -0.262 32.350 32.600 0.020 0.000 1.356 366 M HN 0.188 nan 8.290 nan 0.000 0.406 367 A N 0.171 123.040 122.820 0.080 0.000 1.930 367 A HA -0.015 4.324 4.320 0.031 0.000 0.217 367 A C 2.359 180.105 177.584 0.270 0.000 1.175 367 A CA 1.736 53.874 52.037 0.168 0.000 0.627 367 A CB -0.908 18.144 19.000 0.087 0.000 0.815 367 A HN 0.495 nan 8.150 nan 0.000 0.443 368 A N -0.471 122.443 122.820 0.156 0.000 1.865 368 A HA -0.264 4.075 4.320 0.031 0.000 0.217 368 A C 2.128 179.771 177.584 0.098 0.000 1.191 368 A CA 1.790 53.899 52.037 0.119 0.000 0.623 368 A CB -0.713 18.334 19.000 0.078 0.000 0.826 368 A HN 0.643 nan 8.150 nan 0.000 0.444 369 Q N -0.630 119.220 119.800 0.083 0.000 2.077 369 Q HA -0.180 4.179 4.340 0.031 0.000 0.206 369 Q C 2.098 178.139 176.000 0.068 0.000 0.989 369 Q CA 1.780 57.623 55.803 0.066 0.000 0.853 369 Q CB -0.395 28.369 28.738 0.043 0.000 0.907 369 Q HN 0.772 nan 8.270 nan 0.000 0.418 370 I N 0.400 121.032 120.570 0.104 0.000 2.252 370 I HA -0.260 3.928 4.170 0.031 0.000 0.245 370 I C 2.439 178.570 176.117 0.023 0.000 1.102 370 I CA 0.910 62.277 61.300 0.111 0.000 1.385 370 I CB -0.429 37.717 38.000 0.244 0.000 1.064 370 I HN 0.156 nan 8.210 nan 0.000 0.414 371 A N -0.090 122.748 122.820 0.031 0.000 1.902 371 A HA -0.246 4.093 4.320 0.031 0.000 0.217 371 A C 2.497 180.000 177.584 -0.135 0.000 1.181 371 A CA 2.189 54.114 52.037 -0.188 0.000 0.623 371 A CB -0.840 18.069 19.000 -0.152 0.000 0.818 371 A HN 0.406 nan 8.150 nan 0.000 0.443 372 S N -0.451 115.230 115.700 -0.032 0.000 2.359 372 S HA -0.085 4.404 4.470 0.031 0.000 0.224 372 S C 2.084 176.620 174.600 -0.106 0.000 1.035 372 S CA 1.954 60.153 58.200 -0.001 0.000 1.018 372 S CB -0.800 62.455 63.200 0.093 0.000 0.876 372 S HN 0.717 nan 8.310 nan 0.000 0.448 373 G N 0.990 109.731 108.800 -0.098 0.000 2.432 373 G HA2 -0.152 3.827 3.960 0.031 0.000 0.219 373 G HA3 -0.152 3.827 3.960 0.031 0.000 0.219 373 G C 1.432 176.184 174.900 -0.246 0.000 1.135 373 G CA 0.969 45.958 45.100 -0.185 0.000 0.767 373 G HN 0.443 nan 8.290 nan 0.000 0.550 374 M N 0.784 120.164 119.600 -0.367 0.000 2.388 374 M HA 0.247 4.746 4.480 0.031 0.000 0.265 374 M C 2.889 178.868 176.300 -0.535 0.000 1.088 374 M CA 0.759 55.650 55.300 -0.680 0.000 1.134 374 M CB -0.795 30.909 32.600 -1.494 0.000 1.384 374 M HN 0.302 nan 8.290 nan 0.000 0.447 375 A N -0.859 121.799 122.820 -0.270 0.000 1.930 375 A HA -0.207 4.132 4.320 0.031 0.000 0.217 375 A C 2.107 179.668 177.584 -0.039 0.000 1.175 375 A CA 1.170 53.188 52.037 -0.031 0.000 0.627 375 A CB -1.051 17.975 19.000 0.043 0.000 0.815 375 A HN 0.480 nan 8.150 nan 0.000 0.443 376 Y N 0.842 120.983 120.300 -0.264 0.000 2.128 376 Y HA -0.225 4.343 4.550 0.031 0.000 0.284 376 Y C 2.285 178.102 175.900 -0.137 0.000 1.154 376 Y CA 2.116 60.056 58.100 -0.267 0.000 1.149 376 Y CB -0.423 37.653 38.460 -0.640 0.000 0.976 376 Y HN 0.065 nan 8.280 nan 0.000 0.505 377 V N 0.802 120.609 119.914 -0.178 0.000 2.407 377 V HA -0.298 3.841 4.120 0.031 0.000 0.248 377 V C 2.380 178.434 176.094 -0.067 0.000 1.055 377 V CA 2.243 64.454 62.300 -0.148 0.000 1.049 377 V CB -0.725 31.055 31.823 -0.071 0.000 0.662 377 V HN 0.535 nan 8.190 nan 0.000 0.455 378 E N 0.390 120.571 120.200 -0.032 0.000 2.047 378 E HA -0.229 4.139 4.350 0.031 0.000 0.191 378 E C 2.465 179.067 176.600 0.003 0.000 0.987 378 E CA 1.178 57.614 56.400 0.060 0.000 0.799 378 E CB -0.091 29.718 29.700 0.181 0.000 0.752 378 E HN 0.517 nan 8.360 nan 0.000 0.449 379 R N -0.382 120.091 120.500 -0.044 0.000 2.117 379 R HA -0.105 4.254 4.340 0.031 0.000 0.243 379 R C 2.032 178.275 176.300 -0.094 0.000 1.143 379 R CA 1.516 57.581 56.100 -0.058 0.000 0.968 379 R CB -0.142 30.128 30.300 -0.050 0.000 0.863 379 R HN 0.326 nan 8.270 nan 0.000 0.444 380 M N 0.220 119.717 119.600 -0.172 0.000 2.561 380 M HA 0.066 4.565 4.480 0.031 0.000 0.238 380 M C -0.265 176.048 176.300 0.022 0.000 1.131 380 M CA 0.453 55.696 55.300 -0.095 0.000 1.046 380 M CB -0.795 31.674 32.600 -0.219 0.000 1.532 380 M HN 0.156 nan 8.290 nan 0.000 0.497 381 N N -0.498 118.190 118.700 -0.019 0.000 2.735 381 N HA -0.222 4.536 4.740 0.031 0.000 0.248 381 N C -1.045 174.375 175.510 -0.150 0.000 1.083 381 N CA 0.439 53.449 53.050 -0.066 0.000 0.703 381 N CB -1.589 36.836 38.487 -0.104 0.000 1.005 381 N HN 0.341 nan 8.380 nan 0.000 0.550 382 Y N -0.682 119.579 120.300 -0.064 0.000 2.488 382 Y HA 0.687 5.256 4.550 0.031 0.000 0.325 382 Y C 0.805 176.707 175.900 0.003 0.000 1.204 382 Y CA -0.725 57.347 58.100 -0.046 0.000 1.229 382 Y CB 1.166 39.578 38.460 -0.080 0.000 1.274 382 Y HN -0.191 nan 8.280 nan 0.000 0.493 383 V N 1.372 121.401 119.914 0.193 0.000 2.769 383 V HA 0.149 4.288 4.120 0.031 0.000 0.312 383 V C 0.326 176.522 176.094 0.171 0.000 1.061 383 V CA -0.634 61.774 62.300 0.180 0.000 0.931 383 V CB 1.665 33.585 31.823 0.161 0.000 1.010 383 V HN 0.881 nan 8.190 nan 0.000 0.433 384 H N 3.339 122.472 119.070 0.105 0.000 2.337 384 H HA 0.167 4.742 4.556 0.032 0.000 0.311 384 H C 1.473 176.827 175.328 0.042 0.000 1.054 384 H CA 1.860 57.939 56.048 0.052 0.000 1.385 384 H CB 0.518 30.304 29.762 0.040 0.000 1.437 384 H HN 0.733 nan 8.280 nan 0.000 0.553 385 R N -1.118 119.618 120.500 0.394 0.000 3.428 385 R HA -0.156 4.203 4.340 0.031 0.000 0.404 385 R C -0.336 176.173 176.300 0.348 0.000 0.489 385 R CA 1.397 57.680 56.100 0.305 0.000 1.482 385 R CB -1.471 28.766 30.300 -0.106 0.000 1.960 385 R HN 0.309 nan 8.270 nan 0.000 0.331 386 D N 0.508 121.191 120.400 0.472 0.000 2.945 386 D HA 0.194 4.853 4.640 0.031 0.000 0.366 386 D C -1.075 175.164 176.300 -0.102 0.000 1.352 386 D CA -0.449 53.678 54.000 0.211 0.000 0.810 386 D CB 0.409 41.284 40.800 0.125 0.000 1.170 386 D HN 0.005 nan 8.370 nan 0.000 0.461 387 L N 2.440 123.486 121.223 -0.294 0.000 2.462 387 L HA 0.360 4.718 4.340 0.031 0.000 0.272 387 L C 0.282 177.082 176.870 -0.116 0.000 1.166 387 L CA 0.895 55.493 54.840 -0.403 0.000 0.880 387 L CB -0.173 41.791 42.059 -0.159 0.000 1.142 387 L HN 0.390 nan 8.230 nan 0.000 0.473 388 R N 3.280 123.670 120.500 -0.182 0.000 2.993 388 R HA 0.485 4.844 4.340 0.031 0.000 0.288 388 R C -0.243 175.964 176.300 -0.156 0.000 0.982 388 R CA -0.313 55.692 56.100 -0.159 0.000 0.832 388 R CB -0.091 29.791 30.300 -0.697 0.000 1.340 388 R HN 0.348 nan 8.270 nan 0.000 0.516 389 A N 0.663 123.450 122.820 -0.055 0.000 2.015 389 A HA 0.045 4.383 4.320 0.031 0.000 0.219 389 A C 2.139 179.683 177.584 -0.067 0.000 1.163 389 A CA 1.864 53.889 52.037 -0.021 0.000 0.646 389 A CB -0.802 18.240 19.000 0.070 0.000 0.806 389 A HN 0.831 nan 8.150 nan 0.000 0.448 390 A N 0.028 122.763 122.820 -0.143 0.000 2.019 390 A HA -0.130 4.208 4.320 0.031 0.000 0.219 390 A C 1.573 179.017 177.584 -0.233 0.000 1.164 390 A CA 1.477 53.442 52.037 -0.119 0.000 0.644 390 A CB -0.376 18.526 19.000 -0.164 0.000 0.805 390 A HN 0.487 nan 8.150 nan 0.000 0.449 391 N N -0.007 118.470 118.700 -0.372 0.000 2.276 391 N HA 0.173 4.932 4.740 0.031 0.000 0.212 391 N C -0.497 174.798 175.510 -0.359 0.000 1.127 391 N CA 0.229 52.913 53.050 -0.609 0.000 0.834 391 N CB 0.385 38.591 38.487 -0.468 0.000 1.014 391 N HN 0.286 nan 8.380 nan 0.000 0.491 392 I N 1.222 121.684 120.570 -0.180 0.000 2.441 392 I HA 0.355 4.544 4.170 0.031 0.000 0.295 392 I C 0.237 176.344 176.117 -0.016 0.000 0.994 392 I CA -0.660 60.590 61.300 -0.083 0.000 1.144 392 I CB 1.735 39.704 38.000 -0.051 0.000 1.314 392 I HN -0.242 nan 8.210 nan 0.000 0.445 393 L N 5.450 126.670 121.223 -0.006 0.000 2.317 393 L HA 0.580 4.938 4.340 0.031 0.000 0.281 393 L C -0.416 176.400 176.870 -0.090 0.000 1.024 393 L CA -0.828 54.009 54.840 -0.005 0.000 0.810 393 L CB 2.142 44.212 42.059 0.018 0.000 1.240 393 L HN 0.238 nan 8.230 nan 0.000 0.427 394 V N 1.865 121.688 119.914 -0.151 0.000 2.547 394 V HA 0.761 4.899 4.120 0.031 0.000 0.299 394 V C 0.486 176.442 176.094 -0.230 0.000 1.040 394 V CA -0.384 61.760 62.300 -0.261 0.000 0.913 394 V CB 1.554 33.054 31.823 -0.539 0.000 0.992 394 V HN 0.897 nan 8.190 nan 0.000 0.449 395 G N 1.807 110.486 108.800 -0.201 0.000 3.108 395 G HA2 0.594 4.573 3.960 0.031 0.000 0.268 395 G HA3 0.594 4.573 3.960 0.031 0.000 0.268 395 G C -0.883 173.952 174.900 -0.108 0.000 1.361 395 G CA -0.596 44.418 45.100 -0.144 0.000 1.047 395 G HN 0.566 nan 8.290 nan 0.000 0.540 396 E N 0.175 120.343 120.200 -0.053 0.000 2.452 396 E HA 0.067 4.436 4.350 0.031 0.000 0.261 396 E C 0.911 177.497 176.600 -0.025 0.000 0.987 396 E CA 0.866 57.256 56.400 -0.017 0.000 0.926 396 E CB 0.137 29.843 29.700 0.010 0.000 0.934 396 E HN 0.642 nan 8.360 nan 0.000 0.452 397 N N 3.636 122.330 118.700 -0.011 0.000 2.818 397 N HA -0.231 4.527 4.740 0.031 0.000 0.250 397 N C -0.520 174.973 175.510 -0.028 0.000 1.108 397 N CA 0.485 53.531 53.050 -0.007 0.000 0.745 397 N CB -0.862 37.623 38.487 -0.003 0.000 1.104 397 N HN 0.636 nan 8.380 nan 0.000 0.557 398 L N -1.897 119.287 121.223 -0.065 0.000 4.001 398 L HA -0.244 4.115 4.340 0.031 0.000 0.413 398 L C -0.021 176.788 176.870 -0.102 0.000 1.185 398 L CA 0.483 55.253 54.840 -0.116 0.000 0.963 398 L CB -1.952 40.076 42.059 -0.051 0.000 1.976 398 L HN 0.110 nan 8.230 nan 0.000 0.939 399 V N 0.054 119.914 119.914 -0.090 0.000 2.585 399 V HA 0.034 4.172 4.120 0.031 0.000 0.296 399 V C 0.843 176.880 176.094 -0.095 0.000 1.035 399 V CA 0.212 62.470 62.300 -0.069 0.000 1.084 399 V CB 1.282 33.073 31.823 -0.053 0.000 0.953 399 V HN 0.402 nan 8.190 nan 0.000 0.483 400 C N 6.032 125.293 119.300 -0.065 0.000 2.456 400 C HA 0.666 5.144 4.460 0.031 0.000 0.325 400 C C 0.060 175.031 174.990 -0.032 0.000 1.217 400 C CA -1.203 57.777 59.018 -0.063 0.000 1.687 400 C CB 0.972 28.685 27.740 -0.046 0.000 2.270 400 C HN 0.870 nan 8.230 nan 0.000 0.499 401 K N 1.664 122.044 120.400 -0.034 0.000 2.464 401 K HA 0.557 4.896 4.320 0.031 0.000 0.253 401 K C -1.256 175.335 176.600 -0.015 0.000 0.933 401 K CA -0.648 55.630 56.287 -0.014 0.000 0.801 401 K CB 2.156 34.645 32.500 -0.019 0.000 1.271 401 K HN 0.377 nan 8.250 nan 0.000 0.430 402 V N 2.258 122.168 119.914 -0.006 0.000 2.585 402 V HA 0.280 4.419 4.120 0.031 0.000 0.296 402 V C 0.189 176.286 176.094 0.004 0.000 1.035 402 V CA 0.308 62.607 62.300 -0.003 0.000 1.084 402 V CB 0.751 32.582 31.823 0.014 0.000 0.953 402 V HN 0.950 nan 8.190 nan 0.000 0.483 403 A N 4.272 127.080 122.820 -0.020 0.000 2.483 403 A HA 0.861 5.200 4.320 0.031 0.000 0.286 403 A C -1.152 176.369 177.584 -0.106 0.000 1.207 403 A CA -0.554 51.456 52.037 -0.045 0.000 0.764 403 A CB 1.976 20.982 19.000 0.011 0.000 1.341 403 A HN 0.660 nan 8.150 nan 0.000 0.428 404 D N -0.766 119.551 120.400 -0.139 0.000 2.890 404 D HA 0.603 5.261 4.640 0.031 0.000 0.233 404 D C -1.540 174.799 176.300 0.066 0.000 1.306 404 D CA -0.098 53.797 54.000 -0.175 0.000 0.929 404 D CB 0.888 41.533 40.800 -0.258 0.000 1.512 404 D HN 0.114 nan 8.370 nan 0.000 0.568 422 A N 0.005 122.731 122.820 -0.156 0.000 2.288 422 A HA 0.818 5.157 4.320 0.031 0.000 0.328 422 A C -0.148 177.228 177.584 -0.347 0.000 1.123 422 A CA -0.280 51.597 52.037 -0.267 0.000 0.861 422 A CB 1.422 20.219 19.000 -0.338 0.000 1.272 422 A HN 0.354 nan 8.150 nan 0.000 0.490 423 K N -0.477 119.797 120.400 -0.210 0.000 2.258 423 K HA 0.445 4.784 4.320 0.031 0.000 0.264 423 K C -1.671 174.815 176.600 -0.190 0.000 1.007 423 K CA 0.349 56.582 56.287 -0.090 0.000 0.941 423 K CB -0.002 32.491 32.500 -0.011 0.000 0.966 423 K HN 0.368 nan 8.250 nan 0.000 0.480 424 F N 3.923 123.916 119.950 0.073 0.000 2.467 424 F HA 0.335 4.881 4.527 0.030 0.000 0.336 424 F C -1.580 174.300 175.800 0.134 0.000 1.123 424 F CA -2.138 55.919 58.000 0.095 0.000 0.964 424 F CB 1.841 40.884 39.000 0.072 0.000 1.136 424 F HN 0.521 nan 8.300 nan 0.000 0.447 425 P HA 0.182 nan 4.420 nan 0.000 0.220 425 P C 1.402 179.010 177.300 0.513 0.000 1.793 425 P CA 0.247 63.596 63.100 0.415 0.000 0.917 425 P CB -0.169 31.691 31.700 0.266 0.000 1.755 426 I N 0.301 121.114 120.570 0.404 0.000 2.335 426 I HA -0.271 3.918 4.170 0.031 0.000 0.251 426 I C 1.580 177.777 176.117 0.133 0.000 1.129 426 I CA 1.414 62.812 61.300 0.163 0.000 1.402 426 I CB 0.212 38.188 38.000 -0.040 0.000 1.069 426 I HN 0.010 nan 8.210 nan 0.000 0.424 427 K N -0.040 120.489 120.400 0.214 0.000 2.280 427 K HA -0.167 4.172 4.320 0.031 0.000 0.202 427 K C 1.550 178.186 176.600 0.060 0.000 1.047 427 K CA 1.372 57.685 56.287 0.043 0.000 0.942 427 K CB -0.078 32.342 32.500 -0.133 0.000 0.739 427 K HN 0.531 nan 8.250 nan 0.000 0.457 428 W N 0.918 122.364 121.300 0.245 0.000 3.177 428 W HA 0.119 4.796 4.660 0.029 0.000 0.309 428 W C -0.105 176.606 176.519 0.321 0.000 1.224 428 W CA 0.006 57.529 57.345 0.297 0.000 1.718 428 W CB 0.522 30.118 29.460 0.226 0.000 1.078 428 W HN -0.186 nan 8.180 nan 0.000 0.618 429 T N 1.287 116.047 114.554 0.343 0.000 2.767 429 T HA 0.522 4.891 4.350 0.031 0.000 0.284 429 T C 0.320 174.804 174.700 -0.360 0.000 0.973 429 T CA -0.409 61.764 62.100 0.122 0.000 0.996 429 T CB 2.095 71.060 68.868 0.162 0.000 0.927 429 T HN -0.026 nan 8.240 nan 0.000 0.456 430 A N 5.257 127.705 122.820 -0.619 0.000 2.561 430 A HA 0.279 4.618 4.320 0.031 0.000 0.234 430 A C -1.066 175.960 177.584 -0.930 0.000 1.055 430 A CA -0.900 50.361 52.037 -1.293 0.000 0.756 430 A CB -0.230 18.396 19.000 -0.624 0.000 0.986 430 A HN 0.543 nan 8.150 nan 0.000 0.505 431 P HA -0.259 nan 4.420 nan 0.000 0.216 431 P C 1.439 178.424 177.300 -0.526 0.000 1.157 431 P CA 1.813 64.522 63.100 -0.650 0.000 0.880 431 P CB 0.045 31.430 31.700 -0.525 0.000 0.791 432 E N -0.050 119.910 120.200 -0.399 0.000 2.265 432 E HA -0.148 4.220 4.350 0.031 0.000 0.196 432 E C 1.662 178.072 176.600 -0.317 0.000 0.996 432 E CA 1.735 57.997 56.400 -0.229 0.000 0.832 432 E CB -0.906 28.756 29.700 -0.063 0.000 0.756 432 E HN 0.209 nan 8.360 nan 0.000 0.491 433 A N 1.664 124.175 122.820 -0.514 0.000 1.871 433 A HA 0.393 4.732 4.320 0.031 0.000 0.211 433 A C 2.520 179.737 177.584 -0.611 0.000 1.207 433 A CA 1.356 52.891 52.037 -0.838 0.000 0.620 433 A CB -0.691 17.494 19.000 -1.358 0.000 0.860 433 A HN 0.352 nan 8.150 nan 0.000 0.450 434 A N -0.028 122.479 122.820 -0.522 0.000 1.917 434 A HA -0.109 4.229 4.320 0.031 0.000 0.219 434 A C 2.183 179.438 177.584 -0.549 0.000 1.182 434 A CA 1.772 53.480 52.037 -0.549 0.000 0.633 434 A CB -0.620 18.005 19.000 -0.624 0.000 0.819 434 A HN 0.462 nan 8.150 nan 0.000 0.448 435 L N -3.084 117.771 121.223 -0.614 0.000 2.084 435 L HA -0.033 4.325 4.340 0.031 0.000 0.202 435 L C 1.848 178.381 176.870 -0.563 0.000 1.074 435 L CA 0.992 55.362 54.840 -0.783 0.000 0.757 435 L CB -0.254 40.973 42.059 -1.385 0.000 0.918 435 L HN 0.496 nan 8.230 nan 0.000 0.444 436 Y N -0.772 119.469 120.300 -0.098 0.000 2.481 436 Y HA 0.395 4.964 4.550 0.032 0.000 0.247 436 Y C 1.555 177.461 175.900 0.010 0.000 1.151 436 Y CA -0.283 57.792 58.100 -0.041 0.000 1.238 436 Y CB 0.029 38.454 38.460 -0.059 0.000 1.179 436 Y HN 0.208 nan 8.280 nan 0.000 0.524 437 G N 1.132 110.000 108.800 0.113 0.000 2.153 437 G HA2 -0.379 3.600 3.960 0.031 0.000 0.252 437 G HA3 -0.379 3.600 3.960 0.031 0.000 0.252 437 G C 0.582 175.606 174.900 0.206 0.000 0.994 437 G CA -0.000 45.243 45.100 0.239 0.000 0.698 437 G HN 0.312 nan 8.290 nan 0.000 0.521 438 R N 0.011 120.525 120.500 0.023 0.000 3.710 438 R HA 0.481 4.840 4.340 0.031 0.000 0.201 438 R C -0.246 176.022 176.300 -0.054 0.000 1.641 438 R CA -0.353 55.765 56.100 0.030 0.000 1.390 438 R CB -0.606 29.712 30.300 0.031 0.000 1.341 438 R HN 0.200 nan 8.270 nan 0.000 0.728 439 F N 0.870 120.862 119.950 0.069 0.000 2.444 439 F HA 0.205 4.750 4.527 0.031 0.000 0.360 439 F C 1.164 177.010 175.800 0.077 0.000 1.106 439 F CA 0.221 58.269 58.000 0.080 0.000 1.170 439 F CB 1.084 40.136 39.000 0.086 0.000 1.113 439 F HN 0.269 nan 8.300 nan 0.000 0.521 440 T N 0.120 114.814 114.554 0.232 0.000 2.804 440 T HA 0.328 4.696 4.350 0.031 0.000 0.290 440 T C 0.623 175.449 174.700 0.211 0.000 1.099 440 T CA -0.738 61.469 62.100 0.179 0.000 1.011 440 T CB 1.058 69.993 68.868 0.112 0.000 1.291 440 T HN 0.350 nan 8.240 nan 0.000 0.523 441 I N 0.734 121.416 120.570 0.187 0.000 2.530 441 I HA -0.044 4.145 4.170 0.031 0.000 0.257 441 I C 1.825 178.077 176.117 0.225 0.000 1.179 441 I CA 1.505 62.952 61.300 0.245 0.000 1.440 441 I CB -0.343 37.788 38.000 0.217 0.000 1.087 441 I HN 0.492 nan 8.210 nan 0.000 0.440 442 K N 0.060 120.547 120.400 0.145 0.000 2.243 442 K HA 0.093 4.431 4.320 0.031 0.000 0.201 442 K C 2.242 178.945 176.600 0.172 0.000 1.051 442 K CA 1.231 57.582 56.287 0.106 0.000 0.970 442 K CB -0.628 31.913 32.500 0.067 0.000 0.755 442 K HN 0.502 nan 8.250 nan 0.000 0.465 443 S N 1.543 117.347 115.700 0.173 0.000 2.402 443 S HA -0.127 4.361 4.470 0.031 0.000 0.229 443 S C 1.449 176.250 174.600 0.335 0.000 1.021 443 S CA 1.127 59.441 58.200 0.189 0.000 0.974 443 S CB -0.216 63.011 63.200 0.046 0.000 0.800 443 S HN 0.138 nan 8.310 nan 0.000 0.484 444 D N 1.602 122.223 120.400 0.369 0.000 2.144 444 D HA -0.013 4.646 4.640 0.031 0.000 0.199 444 D C 2.094 178.727 176.300 0.555 0.000 0.984 444 D CA 0.797 55.075 54.000 0.464 0.000 0.834 444 D CB -0.493 40.603 40.800 0.494 0.000 0.955 444 D HN 0.308 nan 8.370 nan 0.000 0.465 445 V N 0.966 121.079 119.914 0.331 0.000 2.343 445 V HA -0.202 3.937 4.120 0.031 0.000 0.247 445 V C 2.192 178.449 176.094 0.273 0.000 1.051 445 V CA 1.235 63.558 62.300 0.039 0.000 1.036 445 V CB -0.467 31.168 31.823 -0.315 0.000 0.654 445 V HN 0.394 nan 8.190 nan 0.000 0.451 446 W N 1.069 122.480 121.300 0.184 0.000 2.318 446 W HA -0.252 4.429 4.660 0.035 0.000 0.313 446 W C 2.512 179.271 176.519 0.400 0.000 1.221 446 W CA 2.326 59.854 57.345 0.305 0.000 1.266 446 W CB -0.571 29.031 29.460 0.236 0.000 1.150 446 W HN 0.322 nan 8.180 nan 0.000 0.496 447 S N 0.446 116.558 115.700 0.687 0.000 2.382 447 S HA -0.214 4.275 4.470 0.031 0.000 0.228 447 S C 1.535 176.423 174.600 0.481 0.000 1.027 447 S CA 1.492 60.056 58.200 0.607 0.000 0.991 447 S CB -0.949 62.559 63.200 0.512 0.000 0.823 447 S HN 0.313 nan 8.310 nan 0.000 0.469 448 F N 2.533 122.675 119.950 0.320 0.000 2.134 448 F HA -0.035 4.513 4.527 0.035 0.000 0.299 448 F C 2.269 178.144 175.800 0.125 0.000 1.097 448 F CA 1.216 59.361 58.000 0.241 0.000 1.264 448 F CB -0.934 38.262 39.000 0.327 0.000 1.001 448 F HN 0.225 nan 8.300 nan 0.000 0.479 449 G N 1.044 109.912 108.800 0.113 0.000 2.446 449 G HA2 -0.259 3.720 3.960 0.031 0.000 0.217 449 G HA3 -0.259 3.720 3.960 0.031 0.000 0.217 449 G C 1.646 176.640 174.900 0.158 0.000 1.168 449 G CA 1.141 46.150 45.100 -0.152 0.000 0.771 449 G HN 0.334 nan 8.290 nan 0.000 0.551 450 I N 0.828 121.622 120.570 0.374 0.000 2.208 450 I HA -0.093 4.096 4.170 0.031 0.000 0.245 450 I C 2.687 178.874 176.117 0.117 0.000 1.097 450 I CA 0.693 62.111 61.300 0.197 0.000 1.363 450 I CB -1.207 36.821 38.000 0.048 0.000 1.051 450 I HN 0.175 nan 8.210 nan 0.000 0.413 451 L N 0.370 121.667 121.223 0.122 0.000 2.079 451 L HA -0.221 4.138 4.340 0.031 0.000 0.210 451 L C 2.586 179.374 176.870 -0.137 0.000 1.081 451 L CA 1.300 56.156 54.840 0.026 0.000 0.752 451 L CB -0.111 41.910 42.059 -0.063 0.000 0.896 451 L HN 0.179 nan 8.230 nan 0.000 0.433 452 L N -0.559 120.489 121.223 -0.291 0.000 2.079 452 L HA -0.232 4.127 4.340 0.031 0.000 0.210 452 L C 2.720 179.525 176.870 -0.109 0.000 1.081 452 L CA 1.873 56.553 54.840 -0.267 0.000 0.752 452 L CB -1.025 40.833 42.059 -0.334 0.000 0.896 452 L HN 0.474 nan 8.230 nan 0.000 0.433 453 T N -3.257 111.276 114.554 -0.035 0.000 2.821 453 T HA -0.168 4.201 4.350 0.031 0.000 0.267 453 T C 1.625 176.323 174.700 -0.002 0.000 1.046 453 T CA 1.165 63.265 62.100 -0.001 0.000 1.139 453 T CB -0.231 68.650 68.868 0.022 0.000 0.871 453 T HN 0.369 nan 8.240 nan 0.000 0.454 454 E N 0.826 121.041 120.200 0.026 0.000 2.106 454 E HA 0.033 4.402 4.350 0.031 0.000 0.192 454 E C 2.158 178.785 176.600 0.045 0.000 0.984 454 E CA 0.927 57.369 56.400 0.070 0.000 0.806 454 E CB -0.287 29.511 29.700 0.164 0.000 0.750 454 E HN 0.471 nan 8.360 nan 0.000 0.458 455 L N 0.522 121.752 121.223 0.011 0.000 2.275 455 L HA -0.102 4.257 4.340 0.031 0.000 0.215 455 L C 2.359 179.235 176.870 0.011 0.000 1.119 455 L CA 1.328 56.172 54.840 0.007 0.000 0.790 455 L CB -0.151 41.888 42.059 -0.033 0.000 0.919 455 L HN 0.273 nan 8.230 nan 0.000 0.443 456 T N -6.535 108.019 114.554 0.001 0.000 3.040 456 T HA 0.004 4.372 4.350 0.031 0.000 0.250 456 T C 1.282 175.991 174.700 0.014 0.000 1.058 456 T CA 0.567 62.673 62.100 0.009 0.000 0.988 456 T CB -0.084 68.784 68.868 0.000 0.000 0.993 456 T HN 0.280 nan 8.240 nan 0.000 0.519 457 T N -0.513 114.049 114.554 0.013 0.000 3.174 457 T HA 0.326 4.694 4.350 0.031 0.000 0.269 457 T C 0.271 174.981 174.700 0.017 0.000 1.017 457 T CA -0.652 61.454 62.100 0.010 0.000 0.899 457 T CB -0.254 68.614 68.868 -0.000 0.000 1.077 457 T HN 0.054 nan 8.240 nan 0.000 0.552 458 K N 0.869 121.284 120.400 0.025 0.000 3.071 458 K HA -0.171 4.168 4.320 0.031 0.000 0.265 458 K C 1.105 177.728 176.600 0.038 0.000 1.060 458 K CA 0.913 57.216 56.287 0.025 0.000 0.767 458 K CB -2.318 30.182 32.500 -0.000 0.000 1.241 458 K HN 1.335 nan 8.250 nan 0.000 0.486 459 G N -0.318 108.517 108.800 0.058 0.000 2.131 459 G HA2 -0.296 3.683 3.960 0.031 0.000 0.223 459 G HA3 -0.296 3.683 3.960 0.031 0.000 0.223 459 G C -0.036 174.921 174.900 0.096 0.000 0.990 459 G CA 0.097 45.249 45.100 0.087 0.000 0.671 459 G HN 0.203 nan 8.290 nan 0.000 0.521 460 R N 0.152 120.692 120.500 0.067 0.000 2.643 460 R HA 0.345 4.703 4.340 0.031 0.000 0.270 460 R C 1.073 177.424 176.300 0.085 0.000 1.061 460 R CA -0.339 55.797 56.100 0.061 0.000 1.107 460 R CB 0.560 30.874 30.300 0.024 0.000 0.999 460 R HN 0.225 nan 8.270 nan 0.000 0.460 461 V N 6.112 126.088 119.914 0.104 0.000 2.644 461 V HA -0.031 4.108 4.120 0.031 0.000 0.305 461 V C -1.412 174.652 176.094 -0.050 0.000 1.053 461 V CA -0.536 61.822 62.300 0.098 0.000 1.186 461 V CB 0.040 31.940 31.823 0.129 0.000 0.895 461 V HN 0.663 nan 8.190 nan 0.000 0.490 462 P HA 0.118 nan 4.420 nan 0.000 0.272 462 P C -0.621 176.580 177.300 -0.164 0.000 1.240 462 P CA -0.251 62.639 63.100 -0.350 0.000 0.791 462 P CB 0.081 31.398 31.700 -0.639 0.000 0.978 463 Y N -2.948 117.268 120.300 -0.141 0.000 2.988 463 Y HA -0.170 4.401 4.550 0.036 0.000 0.193 463 Y C -1.753 174.111 175.900 -0.060 0.000 1.388 463 Y CA -0.496 57.560 58.100 -0.073 0.000 0.904 463 Y CB -2.611 35.795 38.460 -0.089 0.000 1.297 463 Y HN 0.347 nan 8.280 nan 0.000 0.432 464 P HA 0.262 nan 4.420 nan 0.000 0.271 464 P C 1.189 178.508 177.300 0.032 0.000 1.216 464 P CA 1.313 64.431 63.100 0.030 0.000 0.776 464 P CB 1.271 32.976 31.700 0.008 0.000 0.881 465 G N 1.361 110.175 108.800 0.024 0.000 2.212 465 G HA2 -0.280 3.699 3.960 0.031 0.000 0.266 465 G HA3 -0.280 3.699 3.960 0.031 0.000 0.266 465 G C 0.072 174.971 174.900 -0.003 0.000 0.978 465 G CA 0.063 45.168 45.100 0.008 0.000 0.632 465 G HN 0.480 nan 8.290 nan 0.000 0.537 466 M N 0.978 120.582 119.600 0.007 0.000 2.318 466 M HA 0.599 5.097 4.480 0.031 0.000 0.347 466 M C 0.870 177.155 176.300 -0.024 0.000 1.175 466 M CA -0.846 54.438 55.300 -0.027 0.000 1.075 466 M CB 2.036 34.608 32.600 -0.047 0.000 1.614 466 M HN 0.396 nan 8.290 nan 0.000 0.456 467 V N 0.180 120.067 119.914 -0.046 0.000 3.234 467 V HA 0.438 4.577 4.120 0.031 0.000 0.317 467 V C 0.840 176.890 176.094 -0.073 0.000 1.081 467 V CA -0.697 61.582 62.300 -0.035 0.000 1.037 467 V CB 0.904 32.713 31.823 -0.023 0.000 1.148 467 V HN 0.861 nan 8.190 nan 0.000 0.453 468 N N 0.610 119.280 118.700 -0.050 0.000 2.060 468 N HA -0.201 4.557 4.740 0.031 0.000 0.195 468 N C 1.701 177.137 175.510 -0.123 0.000 1.028 468 N CA 2.264 55.269 53.050 -0.075 0.000 0.861 468 N CB -0.832 37.646 38.487 -0.016 0.000 1.029 468 N HN 0.793 nan 8.380 nan 0.000 0.428 469 R N 1.290 121.731 120.500 -0.099 0.000 2.115 469 R HA 0.000 4.359 4.340 0.031 0.000 0.230 469 R C 1.681 177.900 176.300 -0.134 0.000 1.111 469 R CA 1.220 57.253 56.100 -0.111 0.000 0.976 469 R CB -0.066 30.187 30.300 -0.079 0.000 0.870 469 R HN 0.453 nan 8.270 nan 0.000 0.445 470 E N -0.818 119.300 120.200 -0.136 0.000 2.107 470 E HA -0.104 4.265 4.350 0.031 0.000 0.191 470 E C 1.868 178.335 176.600 -0.221 0.000 0.982 470 E CA 1.204 57.508 56.400 -0.158 0.000 0.809 470 E CB -0.043 29.568 29.700 -0.148 0.000 0.756 470 E HN 0.073 nan 8.360 nan 0.000 0.459 471 V N 1.835 121.582 119.914 -0.278 0.000 2.295 471 V HA -0.258 3.880 4.120 0.031 0.000 0.246 471 V C 2.347 178.230 176.094 -0.352 0.000 1.049 471 V CA 1.466 63.495 62.300 -0.451 0.000 1.024 471 V CB -0.462 31.006 31.823 -0.593 0.000 0.648 471 V HN 0.272 nan 8.190 nan 0.000 0.447 472 L N -0.188 120.871 121.223 -0.274 0.000 1.970 472 L HA -0.227 4.131 4.340 0.031 0.000 0.212 472 L C 2.548 179.307 176.870 -0.184 0.000 1.071 472 L CA 2.059 56.755 54.840 -0.241 0.000 0.751 472 L CB -0.684 41.238 42.059 -0.229 0.000 0.889 472 L HN 0.405 nan 8.230 nan 0.000 0.432 473 D N -0.790 119.517 120.400 -0.155 0.000 2.092 473 D HA -0.207 4.452 4.640 0.031 0.000 0.193 473 D C 2.272 178.518 176.300 -0.089 0.000 0.994 473 D CA 1.108 55.041 54.000 -0.112 0.000 0.828 473 D CB -0.240 40.500 40.800 -0.099 0.000 0.963 473 D HN 0.355 nan 8.370 nan 0.000 0.450 474 Q N 0.476 120.209 119.800 -0.113 0.000 2.050 474 Q HA -0.081 4.278 4.340 0.031 0.000 0.202 474 Q C 2.610 178.648 176.000 0.062 0.000 0.980 474 Q CA 0.638 56.403 55.803 -0.063 0.000 0.840 474 Q CB -0.564 28.048 28.738 -0.210 0.000 0.898 474 Q HN 0.209 nan 8.270 nan 0.000 0.424 475 V N 1.463 121.392 119.914 0.025 0.000 2.407 475 V HA -0.211 3.928 4.120 0.031 0.000 0.248 475 V C 2.290 178.418 176.094 0.058 0.000 1.055 475 V CA 1.647 64.002 62.300 0.092 0.000 1.049 475 V CB -0.435 31.404 31.823 0.026 0.000 0.662 475 V HN 0.236 nan 8.190 nan 0.000 0.455 476 E N 0.418 120.605 120.200 -0.021 0.000 2.110 476 E HA -0.163 4.206 4.350 0.031 0.000 0.193 476 E C 2.263 178.872 176.600 0.015 0.000 0.988 476 E CA 1.170 57.554 56.400 -0.028 0.000 0.804 476 E CB -0.257 29.402 29.700 -0.068 0.000 0.745 476 E HN 0.457 nan 8.360 nan 0.000 0.458 477 R N -1.469 119.048 120.500 0.028 0.000 2.335 477 R HA 0.125 4.484 4.340 0.031 0.000 0.223 477 R C 0.822 177.169 176.300 0.079 0.000 0.940 477 R CA 0.580 56.706 56.100 0.045 0.000 1.086 477 R CB 0.269 30.587 30.300 0.030 0.000 1.073 477 R HN 0.289 nan 8.270 nan 0.000 0.504 478 G N -0.107 108.756 108.800 0.105 0.000 2.201 478 G HA2 -0.328 3.651 3.960 0.031 0.000 0.212 478 G HA3 -0.328 3.651 3.960 0.031 0.000 0.212 478 G C -0.122 174.856 174.900 0.130 0.000 0.994 478 G CA -0.224 44.943 45.100 0.112 0.000 0.644 478 G HN 0.411 nan 8.290 nan 0.000 0.508 479 Y N 3.355 123.683 120.300 0.047 0.000 2.717 479 Y HA 0.485 5.054 4.550 0.030 0.000 0.330 479 Y C 0.587 176.528 175.900 0.068 0.000 1.217 479 Y CA 0.216 58.347 58.100 0.052 0.000 1.506 479 Y CB 0.448 38.928 38.460 0.035 0.000 1.268 479 Y HN 0.225 nan 8.280 nan 0.000 0.561 480 R N 6.485 126.548 120.500 -0.730 0.000 2.725 480 R HA 0.330 4.689 4.340 0.031 0.000 0.277 480 R C -0.762 175.058 176.300 -0.799 0.000 0.987 480 R CA -1.166 54.595 56.100 -0.566 0.000 0.901 480 R CB 1.757 31.992 30.300 -0.109 0.000 1.207 480 R HN 0.853 nan 8.270 nan 0.000 0.463 481 M N 4.026 123.262 119.600 -0.607 0.000 2.250 481 M HA 0.090 4.588 4.480 0.031 0.000 0.337 481 M C -1.648 174.635 176.300 -0.028 0.000 1.161 481 M CA -0.549 54.547 55.300 -0.340 0.000 1.088 481 M CB 0.243 32.609 32.600 -0.390 0.000 1.639 481 M HN 0.194 nan 8.290 nan 0.000 0.447 482 P HA 0.082 nan 4.420 nan 0.000 0.278 482 P C -0.739 176.278 177.300 -0.472 0.000 1.266 482 P CA -0.725 62.240 63.100 -0.224 0.000 0.807 482 P CB 0.590 32.204 31.700 -0.142 0.000 1.094 483 C N 2.665 121.401 119.300 -0.941 0.000 2.409 483 C HA 0.080 4.559 4.460 0.031 0.000 0.398 483 C C -1.846 173.001 174.990 -0.239 0.000 1.507 483 C CA -0.701 57.922 59.018 -0.659 0.000 1.460 483 C CB -1.903 25.573 27.740 -0.440 0.000 2.472 483 C HN 0.391 nan 8.230 nan 0.000 0.614 484 P HA 0.209 nan 4.420 nan 0.000 0.269 484 P C -2.395 174.883 177.300 -0.037 0.000 1.209 484 P CA -0.885 62.180 63.100 -0.059 0.000 0.776 484 P CB -0.137 31.549 31.700 -0.025 0.000 0.876 485 P HA -0.119 nan 4.420 nan 0.000 0.259 485 P C 0.205 177.514 177.300 0.015 0.000 1.163 485 P CA 0.874 63.969 63.100 -0.008 0.000 0.760 485 P CB -0.034 31.663 31.700 -0.004 0.000 0.762 486 E N -1.899 118.317 120.200 0.025 0.000 3.799 486 E HA -0.255 4.114 4.350 0.031 0.000 0.320 486 E C 0.114 176.767 176.600 0.089 0.000 0.760 486 E CA 0.503 56.937 56.400 0.056 0.000 1.153 486 E CB -1.823 27.915 29.700 0.063 0.000 1.589 486 E HN 0.515 nan 8.360 nan 0.000 0.448 487 C N 1.762 121.101 119.300 0.064 0.000 2.415 487 C HA 0.365 4.843 4.460 0.031 0.000 0.369 487 C C -2.046 173.005 174.990 0.102 0.000 1.279 487 C CA -1.839 57.230 59.018 0.084 0.000 1.886 487 C CB -0.138 27.628 27.740 0.043 0.000 2.468 487 C HN 0.031 nan 8.230 nan 0.000 0.553 488 P HA 0.076 nan 4.420 nan 0.000 0.266 488 P C 0.552 177.941 177.300 0.148 0.000 1.195 488 P CA 0.516 63.719 63.100 0.171 0.000 0.768 488 P CB 0.518 32.373 31.700 0.258 0.000 0.838 489 E N 2.661 122.933 120.200 0.120 0.000 2.130 489 E HA -0.233 4.136 4.350 0.031 0.000 0.196 489 E C 1.728 178.413 176.600 0.142 0.000 0.998 489 E CA 2.321 58.795 56.400 0.124 0.000 0.806 489 E CB -0.683 29.071 29.700 0.090 0.000 0.738 489 E HN 0.477 nan 8.360 nan 0.000 0.459 490 S N -0.346 115.447 115.700 0.155 0.000 2.383 490 S HA -0.184 4.304 4.470 0.031 0.000 0.229 490 S C 1.967 176.719 174.600 0.254 0.000 1.030 490 S CA 1.194 59.515 58.200 0.201 0.000 1.002 490 S CB -0.524 62.803 63.200 0.211 0.000 0.829 490 S HN 0.292 nan 8.310 nan 0.000 0.467 491 L N 1.796 123.165 121.223 0.244 0.000 2.109 491 L HA 0.014 4.373 4.340 0.031 0.000 0.207 491 L C 2.538 179.398 176.870 -0.015 0.000 1.086 491 L CA 1.962 56.856 54.840 0.089 0.000 0.760 491 L CB -1.098 40.947 42.059 -0.024 0.000 0.910 491 L HN 0.546 nan 8.230 nan 0.000 0.437 492 H N -1.176 117.852 119.070 -0.070 0.000 2.423 492 H HA -0.132 4.444 4.556 0.034 0.000 0.297 492 H C 1.359 176.565 175.328 -0.203 0.000 1.075 492 H CA 1.426 57.389 56.048 -0.142 0.000 1.342 492 H CB 0.354 30.073 29.762 -0.072 0.000 1.395 492 H HN 0.371 nan 8.280 nan 0.000 0.530 493 D N 0.813 121.090 120.400 -0.205 0.000 2.117 493 D HA -0.138 4.521 4.640 0.031 0.000 0.197 493 D C 2.396 178.474 176.300 -0.369 0.000 0.987 493 D CA 0.409 54.248 54.000 -0.269 0.000 0.829 493 D CB -0.286 40.455 40.800 -0.098 0.000 0.961 493 D HN 0.290 nan 8.370 nan 0.000 0.460 494 L N 0.540 121.560 121.223 -0.339 0.000 2.013 494 L HA -0.172 4.186 4.340 0.031 0.000 0.212 494 L C 2.402 178.928 176.870 -0.573 0.000 1.073 494 L CA 1.494 56.069 54.840 -0.440 0.000 0.753 494 L CB -0.419 41.389 42.059 -0.420 0.000 0.890 494 L HN 0.013 nan 8.230 nan 0.000 0.432 495 M N -2.246 116.924 119.600 -0.717 0.000 2.108 495 M HA -0.308 4.191 4.480 0.031 0.000 0.261 495 M C 2.380 177.671 176.300 -1.681 0.000 1.066 495 M CA 1.955 56.488 55.300 -1.278 0.000 1.107 495 M CB -0.732 31.071 32.600 -1.328 0.000 1.356 495 M HN 0.359 nan 8.290 nan 0.000 0.406 496 C N 0.078 118.709 119.300 -1.115 0.000 2.435 496 C HA -0.115 4.364 4.460 0.031 0.000 0.279 496 C C 2.635 177.348 174.990 -0.461 0.000 1.321 496 C CA 0.738 59.352 59.018 -0.674 0.000 1.752 496 C CB -1.086 26.381 27.740 -0.454 0.000 1.959 496 C HN 0.565 nan 8.230 nan 0.000 0.500 497 Q N -0.877 118.647 119.800 -0.459 0.000 2.172 497 Q HA -0.148 4.211 4.340 0.031 0.000 0.200 497 Q C 2.253 178.062 176.000 -0.317 0.000 0.964 497 Q CA 1.453 57.063 55.803 -0.321 0.000 0.855 497 Q CB -0.248 28.308 28.738 -0.302 0.000 0.918 497 Q HN 0.689 nan 8.270 nan 0.000 0.444 498 C N -0.339 118.673 119.300 -0.479 0.000 2.432 498 C HA -0.096 4.382 4.460 0.031 0.000 0.280 498 C C 1.151 175.951 174.990 -0.316 0.000 1.353 498 C CA 0.120 58.894 59.018 -0.407 0.000 1.766 498 C CB -0.713 26.716 27.740 -0.518 0.000 1.924 498 C HN 0.625 nan 8.230 nan 0.000 0.509 499 W N 1.006 122.029 121.300 -0.461 0.000 3.194 499 W HA 0.365 5.041 4.660 0.027 0.000 0.408 499 W C 0.670 177.062 176.519 -0.211 0.000 1.072 499 W CA -1.056 55.825 57.345 -0.773 0.000 1.953 499 W CB -1.169 27.651 29.460 -1.066 0.000 1.091 499 W HN 0.252 nan 8.180 nan 0.000 0.699 500 R N 1.446 122.015 120.500 0.115 0.000 2.522 500 R HA -0.040 4.318 4.340 0.031 0.000 0.284 500 R C 1.816 178.289 176.300 0.289 0.000 1.032 500 R CA 0.229 56.418 56.100 0.149 0.000 1.049 500 R CB 0.735 31.063 30.300 0.046 0.000 0.956 500 R HN -0.200 nan 8.270 nan 0.000 0.422 501 K N 2.057 122.600 120.400 0.240 0.000 2.089 501 K HA -0.220 4.119 4.320 0.031 0.000 0.210 501 K C 0.200 176.881 176.600 0.136 0.000 1.048 501 K CA 1.773 58.184 56.287 0.206 0.000 0.926 501 K CB -0.041 32.536 32.500 0.129 0.000 0.714 501 K HN 0.485 nan 8.250 nan 0.000 0.448 502 D N -0.039 120.421 120.400 0.100 0.000 2.365 502 D HA 0.095 4.753 4.640 0.031 0.000 0.237 502 D C -1.896 174.445 176.300 0.068 0.000 1.190 502 D CA -2.351 51.687 54.000 0.062 0.000 0.867 502 D CB 1.362 42.182 40.800 0.033 0.000 1.050 502 D HN -0.024 nan 8.370 nan 0.000 0.491 503 P HA -0.166 nan 4.420 nan 0.000 0.217 503 P C 0.942 178.263 177.300 0.035 0.000 1.151 503 P CA 1.030 64.171 63.100 0.068 0.000 0.849 503 P CB 0.474 32.200 31.700 0.044 0.000 0.787 504 E N -0.487 119.723 120.200 0.015 0.000 2.274 504 E HA -0.124 4.245 4.350 0.031 0.000 0.194 504 E C 1.687 178.271 176.600 -0.027 0.000 0.996 504 E CA 0.767 57.163 56.400 -0.007 0.000 0.840 504 E CB -0.563 29.133 29.700 -0.007 0.000 0.772 504 E HN 0.365 nan 8.360 nan 0.000 0.491 505 E N -0.206 119.981 120.200 -0.021 0.000 2.358 505 E HA -0.033 4.336 4.350 0.031 0.000 0.195 505 E C 0.349 176.902 176.600 -0.079 0.000 1.010 505 E CA 0.058 56.429 56.400 -0.049 0.000 0.856 505 E CB 0.116 29.797 29.700 -0.032 0.000 0.795 505 E HN 0.008 nan 8.360 nan 0.000 0.504 506 R N 1.945 122.411 120.500 -0.056 0.000 2.590 506 R HA 0.080 4.438 4.340 0.031 0.000 0.274 506 R C -2.254 173.950 176.300 -0.160 0.000 1.061 506 R CA -1.275 54.769 56.100 -0.093 0.000 1.081 506 R CB 0.140 30.424 30.300 -0.026 0.000 0.984 506 R HN -0.037 nan 8.270 nan 0.000 0.448 507 P HA 0.060 nan 4.420 nan 0.000 0.274 507 P C -0.548 176.614 177.300 -0.230 0.000 1.256 507 P CA -0.505 62.441 63.100 -0.255 0.000 0.795 507 P CB 0.512 32.057 31.700 -0.257 0.000 1.038 508 T N -2.790 111.678 114.554 -0.144 0.000 2.847 508 T HA 0.296 4.665 4.350 0.031 0.000 0.279 508 T C 0.822 175.428 174.700 -0.157 0.000 0.984 508 T CA -0.182 61.842 62.100 -0.127 0.000 0.988 508 T CB -0.047 68.820 68.868 -0.001 0.000 1.040 508 T HN 0.066 nan 8.240 nan 0.000 0.528 509 F N -0.049 119.872 119.950 -0.048 0.000 2.325 509 F HA 0.122 4.666 4.527 0.029 0.000 0.299 509 F C 2.595 178.351 175.800 -0.072 0.000 1.090 509 F CA 1.000 58.923 58.000 -0.129 0.000 1.392 509 F CB -0.449 38.456 39.000 -0.158 0.000 1.053 509 F HN 0.835 nan 8.300 nan 0.000 0.521 510 E N -0.306 119.986 120.200 0.154 0.000 2.058 510 E HA -0.312 4.057 4.350 0.031 0.000 0.194 510 E C 2.237 178.899 176.600 0.103 0.000 0.997 510 E CA 1.540 58.008 56.400 0.112 0.000 0.801 510 E CB -0.483 29.278 29.700 0.103 0.000 0.746 510 E HN 0.487 nan 8.360 nan 0.000 0.450 511 Y N 1.281 121.581 120.300 -0.001 0.000 2.097 511 Y HA -0.235 4.334 4.550 0.031 0.000 0.282 511 Y C 2.110 178.022 175.900 0.021 0.000 1.152 511 Y CA 1.939 60.038 58.100 -0.002 0.000 1.136 511 Y CB -0.398 38.028 38.460 -0.057 0.000 0.975 511 Y HN 0.036 nan 8.280 nan 0.000 0.498 512 L N 0.241 121.431 121.223 -0.055 0.000 2.042 512 L HA -0.296 4.063 4.340 0.031 0.000 0.210 512 L C 2.748 179.593 176.870 -0.042 0.000 1.076 512 L CA 2.015 56.786 54.840 -0.115 0.000 0.749 512 L CB -0.719 41.212 42.059 -0.213 0.000 0.893 512 L HN 0.387 nan 8.230 nan 0.000 0.432 513 Q N 0.009 119.799 119.800 -0.017 0.000 2.020 513 Q HA -0.237 4.122 4.340 0.031 0.000 0.202 513 Q C 2.319 178.323 176.000 0.008 0.000 0.982 513 Q CA 1.864 57.676 55.803 0.015 0.000 0.838 513 Q CB -0.134 28.623 28.738 0.032 0.000 0.899 513 Q HN 0.487 nan 8.270 nan 0.000 0.423 514 A N 0.424 123.230 122.820 -0.023 0.000 1.908 514 A HA -0.211 4.127 4.320 0.031 0.000 0.218 514 A C 1.902 179.446 177.584 -0.066 0.000 1.181 514 A CA 1.494 53.508 52.037 -0.040 0.000 0.627 514 A CB -1.099 17.876 19.000 -0.041 0.000 0.818 514 A HN 0.655 nan 8.150 nan 0.000 0.445 515 F N 0.366 120.128 119.950 -0.313 0.000 2.134 515 F HA -0.111 4.433 4.527 0.028 0.000 0.299 515 F C 1.813 177.551 175.800 -0.105 0.000 1.097 515 F CA 1.764 59.586 58.000 -0.297 0.000 1.264 515 F CB -0.161 38.520 39.000 -0.532 0.000 1.001 515 F HN 0.139 nan 8.300 nan 0.000 0.479 516 L N -0.171 121.108 121.223 0.092 0.000 2.131 516 L HA -0.099 4.260 4.340 0.031 0.000 0.206 516 L C 2.295 179.154 176.870 -0.019 0.000 1.087 516 L CA 1.123 55.978 54.840 0.024 0.000 0.767 516 L CB -0.709 41.406 42.059 0.094 0.000 0.917 516 L HN 0.091 nan 8.230 nan 0.000 0.441 517 E N 0.186 120.385 120.200 -0.002 0.000 2.118 517 E HA -0.220 4.149 4.350 0.031 0.000 0.195 517 E C 1.048 177.643 176.600 -0.009 0.000 0.992 517 E CA 1.286 57.693 56.400 0.011 0.000 0.804 517 E CB 0.018 29.726 29.700 0.013 0.000 0.741 517 E HN 0.420 nan 8.360 nan 0.000 0.458 518 D N -0.878 119.475 120.400 -0.078 0.000 2.339 518 D HA -0.040 4.619 4.640 0.031 0.000 0.217 518 D C 1.087 177.276 176.300 -0.184 0.000 1.050 518 D CA 0.024 53.959 54.000 -0.108 0.000 0.856 518 D CB -0.064 40.653 40.800 -0.139 0.000 0.922 518 D HN 0.160 nan 8.370 nan 0.000 0.518 519 Y N 0.539 120.596 120.300 -0.406 0.000 2.102 519 Y HA -0.302 4.263 4.550 0.024 0.000 0.280 519 Y C 1.389 176.946 175.900 -0.572 0.000 1.178 519 Y CA 1.743 59.454 58.100 -0.648 0.000 1.146 519 Y CB -0.399 37.590 38.460 -0.785 0.000 0.968 519 Y HN -0.054 nan 8.280 nan 0.000 0.504 520 F N -1.586 118.303 119.950 -0.102 0.000 2.811 520 F HA -0.009 4.531 4.527 0.021 0.000 0.301 520 F C 1.983 177.704 175.800 -0.131 0.000 1.151 520 F CA 0.956 58.873 58.000 -0.138 0.000 1.412 520 F CB -0.047 38.927 39.000 -0.044 0.000 1.113 520 F HN -0.054 nan 8.300 nan 0.000 0.579 521 T N -2.067 112.464 114.554 -0.038 0.000 3.044 521 T HA -0.024 4.345 4.350 0.031 0.000 0.237 521 T C 2.017 176.647 174.700 -0.117 0.000 1.001 521 T CA 1.000 63.072 62.100 -0.046 0.000 1.160 521 T CB -0.012 68.843 68.868 -0.022 0.000 0.889 521 T HN 0.020 nan 8.240 nan 0.000 0.442 522 S N 1.031 116.619 115.700 -0.187 0.000 2.458 522 S HA 0.040 4.529 4.470 0.031 0.000 0.223 522 S C 1.924 176.377 174.600 -0.244 0.000 1.019 522 S CA 0.710 58.799 58.200 -0.186 0.000 0.937 522 S CB -0.007 63.085 63.200 -0.179 0.000 0.788 522 S HN 0.462 nan 8.310 nan 0.000 0.511 523 T N 0.111 114.412 114.554 -0.423 0.000 3.026 523 T HA 0.234 4.602 4.350 0.031 0.000 0.245 523 T C 0.564 174.956 174.700 -0.514 0.000 1.004 523 T CA 0.191 61.992 62.100 -0.498 0.000 1.069 523 T CB 0.239 68.619 68.868 -0.812 0.000 1.005 523 T HN 0.095 nan 8.240 nan 0.000 0.472 524 E N 1.378 121.197 120.200 -0.634 0.000 4.170 524 E HA 0.250 4.618 4.350 0.031 0.000 0.215 524 E C -2.096 174.447 176.600 -0.094 0.000 1.119 524 E CA -1.842 54.317 56.400 -0.401 0.000 1.396 524 E CB 0.862 30.162 29.700 -0.667 0.000 1.182 524 E HN 0.098 nan 8.360 nan 0.000 0.438 525 P HA -0.164 nan 4.420 nan 0.000 0.225 525 P C 0.722 178.074 177.300 0.087 0.000 1.148 525 P CA 0.902 64.020 63.100 0.030 0.000 0.779 525 P CB 0.402 32.096 31.700 -0.011 0.000 0.780 526 Q N -0.894 118.956 119.800 0.083 0.000 2.198 526 Q HA -0.008 4.351 4.340 0.031 0.000 0.209 526 Q C 0.197 176.262 176.000 0.108 0.000 0.848 526 Q CA -1.018 54.828 55.803 0.072 0.000 0.974 526 Q CB -1.464 27.293 28.738 0.031 0.000 1.115 526 Q HN 0.268 nan 8.270 nan 0.000 0.494 527 Y N 2.379 122.735 120.300 0.094 0.000 2.810 527 Y HA 0.112 4.673 4.550 0.019 0.000 0.332 527 Y C -0.425 175.527 175.900 0.086 0.000 1.243 527 Y CA 0.204 58.392 58.100 0.146 0.000 1.537 527 Y CB 0.546 39.216 38.460 0.349 0.000 1.265 527 Y HN 0.057 nan 8.280 nan 0.000 0.572 528 Q N 8.145 127.450 119.800 -0.825 0.000 2.331 528 Q HA 0.484 4.842 4.340 0.031 0.000 0.267 528 Q C -2.711 172.730 176.000 -0.932 0.000 1.006 528 Q CA -2.602 52.800 55.803 -0.668 0.000 0.818 528 Q CB 1.590 30.156 28.738 -0.286 0.000 1.276 528 Q HN 0.484 nan 8.270 nan 0.000 0.450 529 P HA 0.272 nan 4.420 nan 0.000 0.268 529 P C -0.523 176.703 177.300 -0.123 0.000 1.204 529 P CA -0.057 62.898 63.100 -0.241 0.000 0.768 529 P CB 1.100 32.772 31.700 -0.047 0.000 0.842 530 G N 1.366 110.155 108.800 -0.018 0.000 3.107 530 G HA2 0.196 4.174 3.960 0.031 0.000 0.232 530 G HA3 0.196 4.174 3.960 0.031 0.000 0.232 530 G C 0.436 175.355 174.900 0.030 0.000 1.339 530 G CA -0.297 44.803 45.100 0.000 0.000 1.033 530 G HN 0.297 nan 8.290 nan 0.000 0.567 531 E N 0.057 120.273 120.200 0.026 0.000 2.072 531 E HA -0.058 4.311 4.350 0.031 0.000 0.190 531 E C 1.680 178.301 176.600 0.036 0.000 0.982 531 E CA 0.944 57.361 56.400 0.028 0.000 0.803 531 E CB 0.126 29.836 29.700 0.016 0.000 0.755 531 E HN 0.416 nan 8.360 nan 0.000 0.453 532 N N -0.761 117.963 118.700 0.040 0.000 2.332 532 N HA 0.157 4.915 4.740 0.031 0.000 0.190 532 N C 0.649 176.200 175.510 0.067 0.000 1.117 532 N CA 0.167 53.240 53.050 0.038 0.000 0.883 532 N CB 1.603 40.103 38.487 0.022 0.000 1.089 532 N HN 0.043 nan 8.380 nan 0.000 0.480 533 L N 0.000 121.283 121.223 0.100 0.000 2.949 533 L HA 0.000 4.359 4.340 0.031 0.000 0.249 533 L CA 0.000 54.933 54.840 0.155 0.000 0.813 533 L CB 0.000 42.147 42.059 0.147 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502