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 2bdj_1_A DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LKPGTMSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VTEYMSKGSL LDFLKGETGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LARLIEXXXX XXXXXXXFPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKEPEER DATA SEQUENCE PTFEYLQAFL EDYFT 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.648 176.600 0.080 0.000 0.988 257 K CA 0.000 56.324 56.287 0.062 0.000 0.838 257 K CB 0.000 32.531 32.500 0.051 0.000 1.064 258 D N -0.874 119.589 120.400 0.105 0.000 2.970 258 D HA 0.211 5.016 4.640 0.275 0.000 0.344 258 D C -0.518 175.854 176.300 0.120 0.000 1.365 258 D CA -0.045 54.032 54.000 0.128 0.000 0.910 258 D CB 0.448 41.366 40.800 0.196 0.000 1.445 258 D HN 0.438 nan 8.370 nan 0.000 0.532 259 A N -0.916 121.961 122.820 0.095 0.000 2.259 259 A HA 0.192 4.678 4.320 0.275 0.000 0.208 259 A C 0.667 178.180 177.584 -0.118 0.000 1.201 259 A CA -0.031 51.987 52.037 -0.032 0.000 0.824 259 A CB -1.018 17.909 19.000 -0.123 0.000 0.838 259 A HN 0.466 nan 8.150 nan 0.000 0.485 260 W N 0.405 121.731 121.300 0.045 0.000 3.211 260 W HA 0.208 5.034 4.660 0.276 0.000 0.292 260 W C 0.369 176.915 176.519 0.046 0.000 1.268 260 W CA -0.277 57.096 57.345 0.047 0.000 1.702 260 W CB 0.548 30.026 29.460 0.029 0.000 1.092 260 W HN 0.140 nan 8.180 nan 0.000 0.643 261 E N 1.782 122.109 120.200 0.213 0.000 2.360 261 E HA 0.225 4.740 4.350 0.275 0.000 0.269 261 E C 0.016 176.696 176.600 0.134 0.000 1.022 261 E CA 0.059 56.547 56.400 0.147 0.000 0.887 261 E CB 0.906 30.670 29.700 0.106 0.000 0.990 261 E HN 0.215 nan 8.360 nan 0.000 0.426 262 I N -1.016 119.629 120.570 0.126 0.000 2.934 262 I HA 0.550 4.886 4.170 0.275 0.000 0.306 262 I C -2.687 173.500 176.117 0.116 0.000 1.110 262 I CA -2.963 58.438 61.300 0.168 0.000 1.019 262 I CB 2.155 40.319 38.000 0.274 0.000 1.227 262 I HN 0.070 nan 8.210 nan 0.000 0.434 263 P HA 0.235 nan 4.420 nan 0.000 0.271 263 P C 0.170 177.511 177.300 0.068 0.000 1.216 263 P CA -0.356 62.788 63.100 0.074 0.000 0.771 263 P CB 0.901 32.647 31.700 0.075 0.000 0.864 264 R N 2.475 122.976 120.500 0.001 0.000 2.105 264 R HA -0.211 4.294 4.340 0.275 0.000 0.239 264 R C 1.034 177.349 176.300 0.026 0.000 1.135 264 R CA 1.730 57.806 56.100 -0.040 0.000 0.967 264 R CB -0.102 30.113 30.300 -0.142 0.000 0.861 264 R HN 0.453 nan 8.270 nan 0.000 0.442 265 E N 0.006 120.224 120.200 0.030 0.000 2.333 265 E HA -0.136 4.379 4.350 0.275 0.000 0.198 265 E C 1.708 178.358 176.600 0.083 0.000 1.007 265 E CA 1.422 57.847 56.400 0.043 0.000 0.845 265 E CB 0.015 29.732 29.700 0.028 0.000 0.766 265 E HN 0.440 nan 8.360 nan 0.000 0.507 266 S N -0.319 115.461 115.700 0.134 0.000 2.562 266 S HA 0.052 4.687 4.470 0.275 0.000 0.221 266 S C 0.583 175.345 174.600 0.271 0.000 0.975 266 S CA -0.059 58.262 58.200 0.203 0.000 0.918 266 S CB -0.032 63.344 63.200 0.294 0.000 0.772 266 S HN 0.069 nan 8.310 nan 0.000 0.531 267 L N 1.783 123.134 121.223 0.214 0.000 2.296 267 L HA 0.564 5.069 4.340 0.275 0.000 0.286 267 L C 0.060 177.008 176.870 0.130 0.000 1.023 267 L CA -0.687 54.274 54.840 0.202 0.000 0.812 267 L CB 1.615 43.794 42.059 0.200 0.000 1.223 267 L HN 0.083 nan 8.230 nan 0.000 0.421 268 R N 4.265 124.830 120.500 0.108 0.000 2.275 268 R HA 0.488 4.993 4.340 0.275 0.000 0.326 268 R C -1.005 175.315 176.300 0.033 0.000 0.973 268 R CA -0.499 55.635 56.100 0.056 0.000 0.854 268 R CB 0.615 30.948 30.300 0.055 0.000 1.156 268 R HN 0.573 nan 8.270 nan 0.000 0.487 269 L N 4.212 125.408 121.223 -0.045 0.000 2.426 269 L HA 0.189 4.694 4.340 0.275 0.000 0.271 269 L C 0.603 177.479 176.870 0.009 0.000 1.169 269 L CA 0.290 55.071 54.840 -0.098 0.000 0.836 269 L CB 1.294 43.048 42.059 -0.508 0.000 1.112 269 L HN 0.841 nan 8.230 nan 0.000 0.465 270 E N 1.427 121.766 120.200 0.231 0.000 3.249 270 E HA 0.177 4.692 4.350 0.275 0.000 0.184 270 E C -0.651 176.229 176.600 0.467 0.000 1.163 270 E CA -0.115 56.444 56.400 0.265 0.000 1.353 270 E CB 0.731 30.515 29.700 0.140 0.000 1.466 270 E HN 0.358 nan 8.360 nan 0.000 0.502 271 V N 1.872 122.005 119.914 0.365 0.000 2.630 271 V HA 0.297 4.582 4.120 0.275 0.000 0.305 271 V C -0.373 175.605 176.094 -0.194 0.000 1.046 271 V CA -0.799 61.572 62.300 0.118 0.000 0.934 271 V CB 1.715 33.563 31.823 0.042 0.000 1.003 271 V HN 0.070 nan 8.190 nan 0.000 0.451 272 K N 2.401 122.355 120.400 -0.744 0.000 2.264 272 K HA 0.469 4.955 4.320 0.275 0.000 0.277 272 K C 0.476 176.784 176.600 -0.486 0.000 1.067 272 K CA -0.407 55.184 56.287 -1.160 0.000 0.900 272 K CB 0.890 32.534 32.500 -1.427 0.000 1.124 272 K HN 0.603 nan 8.250 nan 0.000 0.469 273 L N 2.275 123.314 121.223 -0.307 0.000 2.131 273 L HA 0.126 4.631 4.340 0.275 0.000 0.206 273 L C 1.238 178.021 176.870 -0.144 0.000 1.087 273 L CA 0.808 55.566 54.840 -0.138 0.000 0.767 273 L CB -0.020 42.015 42.059 -0.040 0.000 0.917 273 L HN 0.831 nan 8.230 nan 0.000 0.441 274 G N -1.602 107.089 108.800 -0.181 0.000 2.494 274 G HA2 0.454 4.579 3.960 0.275 0.000 0.308 274 G HA3 0.454 4.579 3.960 0.275 0.000 0.308 274 G C -1.973 172.848 174.900 -0.132 0.000 1.263 274 G CA -0.324 44.697 45.100 -0.132 0.000 0.840 274 G HN -0.057 nan 8.290 nan 0.000 0.479 275 Q N -1.006 118.749 119.800 -0.074 0.000 2.468 275 Q HA 0.530 5.035 4.340 0.275 0.000 0.263 275 Q C -0.941 175.052 176.000 -0.012 0.000 0.979 275 Q CA -0.430 55.348 55.803 -0.041 0.000 0.932 275 Q CB 1.464 30.168 28.738 -0.058 0.000 1.462 275 Q HN 1.266 nan 8.270 nan 0.000 0.403 276 G N 0.286 109.102 108.800 0.027 0.000 2.537 276 G HA2 0.450 4.576 3.960 0.275 0.000 0.323 276 G HA3 0.450 4.576 3.960 0.275 0.000 0.323 276 G C 0.842 175.740 174.900 -0.002 0.000 1.207 276 G CA -0.314 44.812 45.100 0.044 0.000 0.976 276 G HN 0.967 nan 8.290 nan 0.000 0.487 277 C N -0.954 118.288 119.300 -0.096 0.000 2.411 277 C HA 0.020 4.645 4.460 0.275 0.000 0.279 277 C C 1.095 175.831 174.990 -0.423 0.000 1.288 277 C CA -0.113 58.704 59.018 -0.335 0.000 1.764 277 C CB -1.568 25.827 27.740 -0.574 0.000 1.974 277 C HN 0.377 nan 8.230 nan 0.000 0.498 278 F N 2.462 122.437 119.950 0.043 0.000 2.441 278 F HA 0.572 5.264 4.527 0.275 0.000 0.337 278 F C 1.249 177.114 175.800 0.109 0.000 1.182 278 F CA 0.597 58.644 58.000 0.077 0.000 1.279 278 F CB -0.415 38.661 39.000 0.126 0.000 1.614 278 F HN 0.557 nan 8.300 nan 0.000 0.574 279 G N 1.129 110.006 108.800 0.127 0.000 2.460 279 G HA2 -0.013 4.112 3.960 0.275 0.000 0.207 279 G HA3 -0.013 4.112 3.960 0.275 0.000 0.207 279 G C -0.845 174.116 174.900 0.102 0.000 1.170 279 G CA -0.734 44.423 45.100 0.095 0.000 1.151 279 G HN 0.382 nan 8.290 nan 0.000 0.575 280 E N -2.497 117.786 120.200 0.139 0.000 2.432 280 E HA 0.546 5.061 4.350 0.275 0.000 0.279 280 E C -1.677 175.002 176.600 0.131 0.000 1.099 280 E CA -0.711 55.755 56.400 0.109 0.000 0.859 280 E CB 2.446 32.240 29.700 0.156 0.000 1.402 280 E HN 0.745 nan 8.360 nan 0.000 0.451 281 V N 1.326 121.260 119.914 0.033 0.000 2.525 281 V HA 0.451 4.736 4.120 0.275 0.000 0.299 281 V C -1.492 174.580 176.094 -0.036 0.000 1.034 281 V CA -0.601 61.728 62.300 0.049 0.000 0.863 281 V CB 0.915 32.743 31.823 0.009 0.000 0.999 281 V HN 0.545 nan 8.190 nan 0.000 0.423 282 W N 4.108 125.392 121.300 -0.026 0.000 2.706 282 W HA 0.718 5.543 4.660 0.276 0.000 0.346 282 W C 0.106 176.642 176.519 0.028 0.000 1.071 282 W CA -0.624 56.712 57.345 -0.016 0.000 1.206 282 W CB 1.880 31.298 29.460 -0.070 0.000 1.413 282 W HN 0.362 nan 8.180 nan 0.000 0.542 283 M N 2.404 122.180 119.600 0.293 0.000 2.367 283 M HA 0.740 5.386 4.480 0.275 0.000 0.339 283 M C 0.075 176.474 176.300 0.165 0.000 1.177 283 M CA 0.217 55.636 55.300 0.197 0.000 1.068 283 M CB 0.979 33.641 32.600 0.104 0.000 1.602 283 M HN 0.642 nan 8.290 nan 0.000 0.457 284 G N 1.429 110.279 108.800 0.084 0.000 2.650 284 G HA2 0.593 4.718 3.960 0.275 0.000 0.310 284 G HA3 0.593 4.718 3.960 0.275 0.000 0.310 284 G C -1.518 173.427 174.900 0.075 0.000 1.270 284 G CA -0.289 44.861 45.100 0.083 0.000 0.810 284 G HN 0.745 nan 8.290 nan 0.000 0.493 285 T N -3.108 111.514 114.554 0.113 0.000 2.906 285 T HA 0.589 5.104 4.350 0.275 0.000 0.295 285 T C -1.915 172.946 174.700 0.269 0.000 1.061 285 T CA -0.536 61.659 62.100 0.157 0.000 1.000 285 T CB 2.705 71.633 68.868 0.100 0.000 1.103 285 T HN 0.900 nan 8.240 nan 0.000 0.486 286 W N 2.529 123.867 121.300 0.063 0.000 2.600 286 W HA 0.496 5.322 4.660 0.276 0.000 0.325 286 W C -0.126 176.413 176.519 0.033 0.000 1.034 286 W CA -1.494 55.891 57.345 0.067 0.000 1.226 286 W CB -0.259 29.260 29.460 0.098 0.000 1.379 286 W HN 1.067 nan 8.180 nan 0.000 0.466 287 N N 4.002 122.752 118.700 0.084 0.000 2.721 287 N HA -0.234 4.671 4.740 0.275 0.000 0.249 287 N C 1.169 176.638 175.510 -0.068 0.000 1.072 287 N CA 1.144 54.120 53.050 -0.122 0.000 0.710 287 N CB -1.013 37.216 38.487 -0.430 0.000 0.993 287 N HN 1.067 nan 8.380 nan 0.000 0.547 288 G N -1.264 107.548 108.800 0.020 0.000 2.623 288 G HA2 -0.500 3.625 3.960 0.275 0.000 0.241 288 G HA3 -0.500 3.625 3.960 0.275 0.000 0.241 288 G C 1.176 176.078 174.900 0.004 0.000 1.114 288 G CA 2.093 47.201 45.100 0.014 0.000 0.682 288 G HN 0.821 nan 8.290 nan 0.000 0.524 289 T N -1.837 112.697 114.554 -0.033 0.000 2.939 289 T HA 0.267 4.782 4.350 0.275 0.000 0.254 289 T C 1.255 175.961 174.700 0.009 0.000 1.041 289 T CA 1.754 63.835 62.100 -0.032 0.000 1.142 289 T CB -0.214 68.607 68.868 -0.078 0.000 0.874 289 T HN 0.678 nan 8.240 nan 0.000 0.452 290 T N 2.963 117.543 114.554 0.043 0.000 2.749 290 T HA 0.385 4.900 4.350 0.275 0.000 0.295 290 T C -0.199 174.631 174.700 0.217 0.000 0.936 290 T CA -0.710 61.481 62.100 0.151 0.000 1.060 290 T CB 1.425 70.437 68.868 0.240 0.000 0.904 290 T HN 0.268 nan 8.240 nan 0.000 0.500 291 R N 3.036 123.632 120.500 0.161 0.000 2.234 291 R HA 0.483 4.988 4.340 0.275 0.000 0.324 291 R C -0.210 176.201 176.300 0.185 0.000 1.054 291 R CA -0.326 55.826 56.100 0.086 0.000 0.912 291 R CB 0.199 30.466 30.300 -0.055 0.000 1.030 291 R HN 0.636 nan 8.270 nan 0.000 0.455 292 V N 0.490 120.514 119.914 0.184 0.000 3.164 292 V HA 0.938 5.223 4.120 0.275 0.000 0.313 292 V C -0.929 175.288 176.094 0.205 0.000 1.188 292 V CA -1.064 61.378 62.300 0.236 0.000 1.058 292 V CB 1.795 33.774 31.823 0.261 0.000 1.110 292 V HN 0.791 nan 8.190 nan 0.000 0.453 293 A N 1.233 124.157 122.820 0.175 0.000 2.343 293 A HA 0.920 5.405 4.320 0.275 0.000 0.316 293 A C -1.092 176.538 177.584 0.076 0.000 1.104 293 A CA -0.521 51.622 52.037 0.177 0.000 0.768 293 A CB 0.919 20.012 19.000 0.156 0.000 1.213 293 A HN 0.853 nan 8.150 nan 0.000 0.456 294 I N 1.202 121.823 120.570 0.085 0.000 2.465 294 I HA 0.449 4.784 4.170 0.275 0.000 0.291 294 I C 0.023 176.175 176.117 0.058 0.000 1.014 294 I CA -0.313 60.999 61.300 0.021 0.000 1.093 294 I CB 2.163 40.097 38.000 -0.111 0.000 1.267 294 I HN 0.624 nan 8.210 nan 0.000 0.431 295 K N 4.172 124.628 120.400 0.094 0.000 2.339 295 K HA 0.620 5.105 4.320 0.275 0.000 0.264 295 K C -0.479 176.305 176.600 0.307 0.000 0.986 295 K CA -0.423 55.989 56.287 0.208 0.000 0.866 295 K CB 0.982 33.608 32.500 0.210 0.000 1.103 295 K HN 0.830 nan 8.250 nan 0.000 0.441 296 T N 1.095 115.748 114.554 0.166 0.000 2.943 296 T HA 0.419 4.934 4.350 0.275 0.000 0.284 296 T C -0.500 174.061 174.700 -0.233 0.000 1.015 296 T CA -1.025 61.082 62.100 0.012 0.000 1.042 296 T CB 1.171 69.986 68.868 -0.089 0.000 1.055 296 T HN 0.379 nan 8.240 nan 0.000 0.500 297 L N 1.966 122.873 121.223 -0.527 0.000 2.255 297 L HA 0.458 4.963 4.340 0.275 0.000 0.289 297 L C -0.015 176.702 176.870 -0.255 0.000 1.046 297 L CA -0.388 54.010 54.840 -0.737 0.000 0.816 297 L CB 0.411 41.895 42.059 -0.959 0.000 1.197 297 L HN 0.630 nan 8.230 nan 0.000 0.427 298 K N 6.791 127.105 120.400 -0.143 0.000 2.383 298 K HA 0.169 4.654 4.320 0.275 0.000 0.286 298 K C -1.625 174.939 176.600 -0.060 0.000 1.051 298 K CA -1.299 54.954 56.287 -0.057 0.000 0.974 298 K CB 0.693 33.178 32.500 -0.025 0.000 0.968 298 K HN 0.455 nan 8.250 nan 0.000 0.475 299 P HA -0.248 nan 4.420 nan 0.000 0.220 299 P C 0.832 178.121 177.300 -0.018 0.000 1.144 299 P CA 1.206 64.286 63.100 -0.033 0.000 0.808 299 P CB 0.308 31.994 31.700 -0.022 0.000 0.763 300 G N -1.586 107.205 108.800 -0.015 0.000 2.688 300 G HA2 -0.109 4.016 3.960 0.275 0.000 0.214 300 G HA3 -0.109 4.016 3.960 0.275 0.000 0.214 300 G C 1.310 176.219 174.900 0.014 0.000 1.211 300 G CA 0.870 45.967 45.100 -0.005 0.000 0.853 300 G HN 0.114 nan 8.290 nan 0.000 0.591 301 T N 1.306 115.865 114.554 0.008 0.000 2.812 301 T HA -0.217 4.298 4.350 0.275 0.000 0.261 301 T C 0.957 175.771 174.700 0.190 0.000 1.031 301 T CA 1.954 64.082 62.100 0.046 0.000 1.158 301 T CB -0.657 68.204 68.868 -0.012 0.000 0.836 301 T HN 0.679 nan 8.240 nan 0.000 0.488 302 M N -1.451 118.246 119.600 0.163 0.000 2.956 302 M HA 0.435 5.080 4.480 0.275 0.000 0.272 302 M C -1.258 175.098 176.300 0.094 0.000 1.132 302 M CA -1.140 54.255 55.300 0.158 0.000 0.805 302 M CB 1.620 34.357 32.600 0.228 0.000 1.639 302 M HN -0.041 nan 8.290 nan 0.000 0.520 303 S N -0.243 115.502 115.700 0.076 0.000 2.533 303 S HA 0.338 4.973 4.470 0.275 0.000 0.282 303 S C -2.273 172.373 174.600 0.075 0.000 1.304 303 S CA -0.702 57.532 58.200 0.056 0.000 1.063 303 S CB 0.351 63.577 63.200 0.043 0.000 0.881 303 S HN 0.614 nan 8.310 nan 0.000 0.493 304 P HA -0.157 nan 4.420 nan 0.000 0.217 304 P C 1.041 178.407 177.300 0.111 0.000 1.151 304 P CA 1.368 64.519 63.100 0.085 0.000 0.849 304 P CB 0.025 31.752 31.700 0.044 0.000 0.787 305 E N -0.473 119.769 120.200 0.070 0.000 2.085 305 E HA -0.169 4.346 4.350 0.275 0.000 0.194 305 E C 2.118 178.748 176.600 0.050 0.000 0.994 305 E CA 1.612 58.043 56.400 0.052 0.000 0.801 305 E CB -0.996 28.723 29.700 0.032 0.000 0.743 305 E HN 0.197 nan 8.360 nan 0.000 0.453 306 A N 0.313 123.167 122.820 0.056 0.000 1.898 306 A HA -0.131 4.354 4.320 0.275 0.000 0.216 306 A C 2.051 179.660 177.584 0.042 0.000 1.181 306 A CA 1.020 53.073 52.037 0.026 0.000 0.620 306 A CB -0.767 18.239 19.000 0.011 0.000 0.819 306 A HN 0.314 nan 8.150 nan 0.000 0.442 307 F N 0.675 120.602 119.950 -0.039 0.000 2.161 307 F HA -0.139 4.553 4.527 0.276 0.000 0.300 307 F C 1.861 177.643 175.800 -0.031 0.000 1.089 307 F CA 1.595 59.577 58.000 -0.031 0.000 1.282 307 F CB -0.171 38.836 39.000 0.012 0.000 1.010 307 F HN 0.130 nan 8.300 nan 0.000 0.485 308 L N 0.097 121.373 121.223 0.088 0.000 2.217 308 L HA -0.199 4.307 4.340 0.275 0.000 0.211 308 L C 2.529 179.349 176.870 -0.084 0.000 1.107 308 L CA 1.249 56.085 54.840 -0.005 0.000 0.783 308 L CB -0.942 41.148 42.059 0.052 0.000 0.919 308 L HN 0.299 nan 8.230 nan 0.000 0.442 309 Q N 0.723 120.478 119.800 -0.074 0.000 2.152 309 Q HA -0.305 4.200 4.340 0.275 0.000 0.206 309 Q C 1.915 177.845 176.000 -0.116 0.000 0.985 309 Q CA 2.232 57.988 55.803 -0.079 0.000 0.863 309 Q CB -0.400 28.298 28.738 -0.067 0.000 0.904 309 Q HN 0.552 nan 8.270 nan 0.000 0.422 310 E N 0.440 120.535 120.200 -0.175 0.000 2.051 310 E HA -0.227 4.288 4.350 0.275 0.000 0.192 310 E C 1.965 178.450 176.600 -0.191 0.000 0.991 310 E CA 1.173 57.467 56.400 -0.178 0.000 0.799 310 E CB -0.285 29.253 29.700 -0.270 0.000 0.748 310 E HN 0.530 nan 8.360 nan 0.000 0.449 311 A N 1.054 123.738 122.820 -0.227 0.000 1.877 311 A HA -0.223 4.262 4.320 0.275 0.000 0.216 311 A C 2.150 179.553 177.584 -0.301 0.000 1.186 311 A CA 1.475 53.359 52.037 -0.254 0.000 0.620 311 A CB -0.518 18.356 19.000 -0.209 0.000 0.822 311 A HN 0.273 nan 8.150 nan 0.000 0.443 312 Q N -0.010 119.657 119.800 -0.223 0.000 2.077 312 Q HA -0.168 4.337 4.340 0.275 0.000 0.206 312 Q C 2.337 178.212 176.000 -0.207 0.000 0.989 312 Q CA 1.835 57.518 55.803 -0.200 0.000 0.853 312 Q CB -1.238 27.438 28.738 -0.103 0.000 0.907 312 Q HN 0.506 nan 8.270 nan 0.000 0.418 313 V N 1.178 120.984 119.914 -0.181 0.000 2.287 313 V HA -0.282 4.003 4.120 0.275 0.000 0.248 313 V C 2.377 178.227 176.094 -0.407 0.000 1.053 313 V CA 2.083 64.252 62.300 -0.217 0.000 1.027 313 V CB -0.697 31.018 31.823 -0.180 0.000 0.646 313 V HN 0.346 nan 8.190 nan 0.000 0.447 314 M N -0.743 118.584 119.600 -0.455 0.000 2.374 314 M HA -0.144 4.501 4.480 0.275 0.000 0.264 314 M C 2.145 178.156 176.300 -0.481 0.000 1.067 314 M CA 1.486 56.472 55.300 -0.523 0.000 1.103 314 M CB -0.469 31.861 32.600 -0.450 0.000 1.402 314 M HN 0.267 nan 8.290 nan 0.000 0.444 315 K N 0.513 120.595 120.400 -0.529 0.000 2.211 315 K HA -0.100 4.385 4.320 0.275 0.000 0.203 315 K C 1.653 178.118 176.600 -0.225 0.000 1.050 315 K CA 1.013 56.924 56.287 -0.626 0.000 0.945 315 K CB 0.076 32.192 32.500 -0.640 0.000 0.732 315 K HN 0.361 nan 8.250 nan 0.000 0.451 316 K N 0.041 120.329 120.400 -0.187 0.000 2.334 316 K HA 0.158 4.643 4.320 0.275 0.000 0.195 316 K C 0.181 176.729 176.600 -0.087 0.000 1.045 316 K CA 0.119 56.368 56.287 -0.063 0.000 1.004 316 K CB 0.526 33.034 32.500 0.014 0.000 0.837 316 K HN 0.004 nan 8.250 nan 0.000 0.510 317 L N 2.345 123.423 121.223 -0.241 0.000 2.264 317 L HA 0.341 4.846 4.340 0.275 0.000 0.287 317 L C -0.344 176.417 176.870 -0.181 0.000 1.039 317 L CA -0.481 54.240 54.840 -0.198 0.000 0.829 317 L CB 0.858 42.608 42.059 -0.514 0.000 1.211 317 L HN -0.000 nan 8.230 nan 0.000 0.427 318 R N 3.804 124.266 120.500 -0.064 0.000 2.435 318 R HA 0.434 4.939 4.340 0.275 0.000 0.308 318 R C -1.418 174.691 176.300 -0.320 0.000 0.975 318 R CA -0.475 55.550 56.100 -0.125 0.000 0.867 318 R CB 0.928 31.239 30.300 0.018 0.000 1.171 318 R HN 0.621 nan 8.270 nan 0.000 0.470 319 H N 2.920 121.692 119.070 -0.495 0.000 3.038 319 H HA 0.037 4.759 4.556 0.276 0.000 0.362 319 H C 0.110 175.278 175.328 -0.267 0.000 1.167 319 H CA -0.246 55.467 56.048 -0.558 0.000 1.197 319 H CB 1.906 31.048 29.762 -1.034 0.000 1.840 319 H HN 0.830 nan 8.280 nan 0.000 0.540 320 E N 2.290 122.110 120.200 -0.632 0.000 2.273 320 E HA -0.148 4.368 4.350 0.275 0.000 0.198 320 E C 0.298 176.766 176.600 -0.220 0.000 1.002 320 E CA 0.897 57.073 56.400 -0.372 0.000 0.828 320 E CB 0.216 29.698 29.700 -0.363 0.000 0.747 320 E HN 0.192 nan 8.360 nan 0.000 0.491 321 K N 0.607 120.935 120.400 -0.121 0.000 2.437 321 K HA 0.322 4.807 4.320 0.275 0.000 0.205 321 K C -0.257 176.404 176.600 0.102 0.000 1.026 321 K CA 0.031 56.362 56.287 0.073 0.000 1.153 321 K CB 0.587 33.197 32.500 0.185 0.000 0.863 321 K HN 0.200 nan 8.250 nan 0.000 0.502 322 L N 0.656 121.920 121.223 0.069 0.000 2.386 322 L HA 0.397 4.902 4.340 0.275 0.000 0.271 322 L C 0.120 177.019 176.870 0.049 0.000 0.993 322 L CA -1.307 53.601 54.840 0.113 0.000 0.819 322 L CB 2.171 44.278 42.059 0.079 0.000 1.294 322 L HN -0.332 nan 8.230 nan 0.000 0.414 323 V N 1.963 121.929 119.914 0.086 0.000 2.814 323 V HA -0.113 4.172 4.120 0.275 0.000 0.307 323 V C 0.400 176.474 176.094 -0.034 0.000 1.089 323 V CA 0.328 62.630 62.300 0.004 0.000 1.212 323 V CB 0.822 32.649 31.823 0.007 0.000 0.912 323 V HN 0.821 nan 8.190 nan 0.000 0.497 324 Q N 3.115 122.860 119.800 -0.092 0.000 2.278 324 Q HA 0.435 4.940 4.340 0.275 0.000 0.257 324 Q C -0.800 175.119 176.000 -0.135 0.000 0.928 324 Q CA -0.981 54.781 55.803 -0.070 0.000 0.932 324 Q CB 1.525 30.291 28.738 0.045 0.000 1.221 324 Q HN 0.662 nan 8.270 nan 0.000 0.434 325 L N 5.123 126.324 121.223 -0.037 0.000 2.410 325 L HA 0.057 4.562 4.340 0.275 0.000 0.273 325 L C -0.661 176.426 176.870 0.360 0.000 1.144 325 L CA 0.641 55.478 54.840 -0.005 0.000 0.863 325 L CB 0.262 42.208 42.059 -0.189 0.000 1.140 325 L HN 0.743 nan 8.230 nan 0.000 0.463 326 Y N 4.289 124.643 120.300 0.089 0.000 2.351 326 Y HA 0.643 5.359 4.550 0.276 0.000 0.291 326 Y C 0.970 176.904 175.900 0.057 0.000 1.153 326 Y CA 0.079 58.222 58.100 0.071 0.000 1.193 326 Y CB -0.400 37.966 38.460 -0.156 0.000 1.187 326 Y HN 0.695 nan 8.280 nan 0.000 0.524 327 A N -0.647 122.226 122.820 0.089 0.000 2.564 327 A HA 0.676 5.161 4.320 0.275 0.000 0.291 327 A C -1.608 176.009 177.584 0.055 0.000 1.102 327 A CA -0.087 51.999 52.037 0.081 0.000 0.660 327 A CB 0.951 19.803 19.000 -0.247 0.000 1.283 327 A HN 0.132 nan 8.150 nan 0.000 0.430 328 V N -2.529 117.452 119.914 0.111 0.000 3.007 328 V HA 0.897 5.182 4.120 0.275 0.000 0.311 328 V C -1.034 175.113 176.094 0.088 0.000 1.120 328 V CA -0.777 61.581 62.300 0.097 0.000 0.980 328 V CB 1.631 33.512 31.823 0.097 0.000 1.033 328 V HN 1.100 nan 8.190 nan 0.000 0.429 329 V N 2.790 122.755 119.914 0.084 0.000 2.380 329 V HA 0.271 4.556 4.120 0.275 0.000 0.268 329 V C 1.052 177.161 176.094 0.025 0.000 1.008 329 V CA 0.476 62.787 62.300 0.018 0.000 0.823 329 V CB 0.857 32.628 31.823 -0.087 0.000 1.053 329 V HN 1.116 nan 8.190 nan 0.000 0.446 330 S N 1.223 116.949 115.700 0.042 0.000 2.603 330 S HA 0.028 4.663 4.470 0.275 0.000 0.229 330 S C 0.548 175.157 174.600 0.015 0.000 0.972 330 S CA 0.141 58.371 58.200 0.051 0.000 0.935 330 S CB -0.097 63.137 63.200 0.058 0.000 0.769 330 S HN 0.788 nan 8.310 nan 0.000 0.536 331 E N 2.179 122.362 120.200 -0.027 0.000 2.105 331 E HA 0.151 4.666 4.350 0.275 0.000 0.285 331 E C -0.255 176.296 176.600 -0.082 0.000 1.055 331 E CA -0.351 56.020 56.400 -0.049 0.000 0.843 331 E CB 0.498 30.160 29.700 -0.063 0.000 1.067 331 E HN 0.388 nan 8.360 nan 0.000 0.398 332 E N 5.430 125.598 120.200 -0.055 0.000 2.452 332 E HA 0.022 4.537 4.350 0.275 0.000 0.261 332 E C -1.826 174.722 176.600 -0.086 0.000 0.987 332 E CA -1.436 54.926 56.400 -0.064 0.000 0.926 332 E CB 0.524 30.198 29.700 -0.043 0.000 0.934 332 E HN 0.366 nan 8.360 nan 0.000 0.452 333 P HA 0.019 nan 4.420 nan 0.000 0.265 333 P C -0.377 176.889 177.300 -0.056 0.000 1.222 333 P CA 0.385 63.457 63.100 -0.046 0.000 0.767 333 P CB 0.207 31.941 31.700 0.057 0.000 0.801 334 I N 4.364 124.922 120.570 -0.020 0.000 2.618 334 I HA 0.006 4.341 4.170 0.275 0.000 0.284 334 I C 0.314 176.647 176.117 0.360 0.000 1.146 334 I CA 0.185 61.534 61.300 0.082 0.000 1.425 334 I CB -0.162 37.886 38.000 0.080 0.000 1.383 334 I HN 0.295 nan 8.210 nan 0.000 0.562 335 Y N 6.375 126.727 120.300 0.087 0.000 2.393 335 Y HA 0.565 5.280 4.550 0.275 0.000 0.341 335 Y C 0.150 176.139 175.900 0.148 0.000 0.988 335 Y CA -1.470 56.696 58.100 0.110 0.000 1.078 335 Y CB 1.590 40.068 38.460 0.031 0.000 1.203 335 Y HN 0.304 nan 8.280 nan 0.000 0.453 336 I N 3.979 124.726 120.570 0.294 0.000 2.410 336 I HA 0.351 4.686 4.170 0.275 0.000 0.286 336 I C -0.977 175.170 176.117 0.050 0.000 1.009 336 I CA -0.893 60.488 61.300 0.135 0.000 1.111 336 I CB 1.511 39.540 38.000 0.047 0.000 1.262 336 I HN 0.159 nan 8.210 nan 0.000 0.443 337 V N 5.412 125.324 119.914 -0.002 0.000 2.394 337 V HA 0.561 4.846 4.120 0.275 0.000 0.282 337 V C 0.405 176.434 176.094 -0.110 0.000 1.031 337 V CA -0.245 62.017 62.300 -0.063 0.000 0.881 337 V CB 1.498 33.218 31.823 -0.171 0.000 0.982 337 V HN 0.895 nan 8.190 nan 0.000 0.451 338 T N 0.815 115.252 114.554 -0.195 0.000 2.804 338 T HA 0.601 5.116 4.350 0.275 0.000 0.290 338 T C -0.262 173.991 174.700 -0.744 0.000 1.099 338 T CA -0.855 60.975 62.100 -0.449 0.000 1.011 338 T CB 1.799 70.512 68.868 -0.258 0.000 1.291 338 T HN 0.779 nan 8.240 nan 0.000 0.523 339 E N 0.003 119.597 120.200 -1.010 0.000 2.435 339 E HA 0.196 4.711 4.350 0.275 0.000 0.256 339 E C -1.209 175.312 176.600 -0.131 0.000 1.245 339 E CA -0.800 55.226 56.400 -0.623 0.000 0.989 339 E CB 0.244 29.761 29.700 -0.305 0.000 0.983 339 E HN 0.628 nan 8.360 nan 0.000 0.480 340 Y N 0.834 121.092 120.300 -0.071 0.000 2.352 340 Y HA 0.307 5.023 4.550 0.277 0.000 0.339 340 Y C -0.912 174.972 175.900 -0.028 0.000 0.992 340 Y CA -1.300 56.783 58.100 -0.028 0.000 1.100 340 Y CB 1.391 39.870 38.460 0.032 0.000 1.192 340 Y HN 0.400 nan 8.280 nan 0.000 0.458 341 M N 5.612 124.825 119.600 -0.646 0.000 2.066 341 M HA 0.168 4.814 4.480 0.275 0.000 0.340 341 M C 1.121 176.979 176.300 -0.736 0.000 1.053 341 M CA -0.274 54.732 55.300 -0.490 0.000 0.983 341 M CB 1.100 33.497 32.600 -0.338 0.000 1.520 341 M HN 0.867 nan 8.290 nan 0.000 0.428 342 S N 2.608 118.071 115.700 -0.396 0.000 2.465 342 S HA -0.125 4.510 4.470 0.275 0.000 0.241 342 S C 1.139 175.657 174.600 -0.136 0.000 1.000 342 S CA 1.099 59.201 58.200 -0.163 0.000 0.964 342 S CB -0.107 63.120 63.200 0.045 0.000 0.763 342 S HN 0.735 nan 8.310 nan 0.000 0.512 343 K N 0.630 120.900 120.400 -0.215 0.000 2.402 343 K HA 0.430 4.916 4.320 0.275 0.000 0.204 343 K C 1.080 177.595 176.600 -0.141 0.000 1.056 343 K CA 0.248 56.437 56.287 -0.164 0.000 1.069 343 K CB 0.871 33.175 32.500 -0.327 0.000 0.888 343 K HN 0.440 nan 8.250 nan 0.000 0.546 344 G N 1.639 110.318 108.800 -0.201 0.000 2.593 344 G HA2 -0.308 3.817 3.960 0.275 0.000 0.237 344 G HA3 -0.308 3.817 3.960 0.275 0.000 0.237 344 G C -0.244 174.579 174.900 -0.128 0.000 1.312 344 G CA -0.302 44.710 45.100 -0.148 0.000 0.896 344 G HN 0.332 nan 8.290 nan 0.000 0.574 345 S N -0.456 115.198 115.700 -0.076 0.000 2.560 345 S HA 0.336 4.971 4.470 0.275 0.000 0.284 345 S C 1.608 176.201 174.600 -0.012 0.000 1.327 345 S CA 0.508 58.671 58.200 -0.061 0.000 1.055 345 S CB 1.468 64.639 63.200 -0.048 0.000 0.868 345 S HN 2.038 nan 8.310 nan 0.000 0.506 346 L N 3.913 125.122 121.223 -0.024 0.000 2.083 346 L HA -0.027 4.478 4.340 0.275 0.000 0.209 346 L C 2.154 179.087 176.870 0.106 0.000 1.083 346 L CA 1.512 56.377 54.840 0.041 0.000 0.752 346 L CB -0.596 41.462 42.059 -0.001 0.000 0.899 346 L HN 0.899 nan 8.230 nan 0.000 0.433 347 L N -0.528 120.723 121.223 0.047 0.000 1.956 347 L HA -0.284 4.221 4.340 0.275 0.000 0.216 347 L C 2.296 179.204 176.870 0.063 0.000 1.073 347 L CA 2.336 57.205 54.840 0.049 0.000 0.762 347 L CB -0.748 41.322 42.059 0.019 0.000 0.889 347 L HN 0.393 nan 8.230 nan 0.000 0.433 348 D N -0.526 119.909 120.400 0.060 0.000 2.104 348 D HA -0.262 4.543 4.640 0.275 0.000 0.194 348 D C 1.932 178.284 176.300 0.086 0.000 0.994 348 D CA 1.313 55.347 54.000 0.057 0.000 0.830 348 D CB -0.426 40.403 40.800 0.048 0.000 0.959 348 D HN 0.282 nan 8.370 nan 0.000 0.452 349 F N 1.361 121.295 119.950 -0.027 0.000 2.120 349 F HA -0.190 4.501 4.527 0.273 0.000 0.300 349 F C 2.235 178.024 175.800 -0.019 0.000 1.095 349 F CA 1.171 59.158 58.000 -0.022 0.000 1.249 349 F CB -0.315 38.670 39.000 -0.026 0.000 0.995 349 F HN -0.085 nan 8.300 nan 0.000 0.480 350 L N -0.220 121.026 121.223 0.039 0.000 2.027 350 L HA -0.208 4.297 4.340 0.275 0.000 0.206 350 L C 2.319 179.133 176.870 -0.093 0.000 1.074 350 L CA 1.512 56.325 54.840 -0.046 0.000 0.745 350 L CB -0.641 41.436 42.059 0.029 0.000 0.898 350 L HN 0.012 nan 8.230 nan 0.000 0.433 351 K N 0.180 120.550 120.400 -0.050 0.000 2.439 351 K HA 0.012 4.497 4.320 0.275 0.000 0.197 351 K C 1.129 177.675 176.600 -0.088 0.000 1.041 351 K CA 0.356 56.611 56.287 -0.055 0.000 0.970 351 K CB -0.207 32.282 32.500 -0.019 0.000 0.773 351 K HN 0.307 nan 8.250 nan 0.000 0.479 352 G N 1.619 110.345 108.800 -0.124 0.000 2.621 352 G HA2 -0.051 4.074 3.960 0.275 0.000 0.271 352 G HA3 -0.051 4.074 3.960 0.275 0.000 0.271 352 G C 0.636 175.419 174.900 -0.195 0.000 1.236 352 G CA -0.381 44.632 45.100 -0.144 0.000 0.958 352 G HN 0.233 nan 8.290 nan 0.000 0.512 353 E N -1.149 118.957 120.200 -0.157 0.000 2.047 353 E HA -0.191 4.324 4.350 0.275 0.000 0.191 353 E C 2.321 178.819 176.600 -0.170 0.000 0.987 353 E CA 1.787 58.098 56.400 -0.148 0.000 0.799 353 E CB -0.791 28.880 29.700 -0.048 0.000 0.752 353 E HN 0.493 nan 8.360 nan 0.000 0.449 354 T N -0.736 113.699 114.554 -0.198 0.000 2.833 354 T HA -0.074 4.441 4.350 0.275 0.000 0.269 354 T C 2.142 176.631 174.700 -0.352 0.000 1.054 354 T CA 1.034 63.009 62.100 -0.208 0.000 1.135 354 T CB -0.790 67.889 68.868 -0.315 0.000 0.869 354 T HN 0.328 nan 8.240 nan 0.000 0.466 355 G N 2.459 110.931 108.800 -0.546 0.000 2.443 355 G HA2 -0.162 3.963 3.960 0.275 0.000 0.219 355 G HA3 -0.162 3.963 3.960 0.275 0.000 0.219 355 G C 1.543 176.292 174.900 -0.252 0.000 1.131 355 G CA 0.803 45.648 45.100 -0.425 0.000 0.775 355 G HN 0.738 nan 8.290 nan 0.000 0.547 356 K N -0.526 119.685 120.400 -0.315 0.000 2.365 356 K HA -0.022 4.464 4.320 0.275 0.000 0.199 356 K C 1.199 177.556 176.600 -0.405 0.000 1.045 356 K CA 0.713 56.773 56.287 -0.377 0.000 0.962 356 K CB -0.274 31.930 32.500 -0.492 0.000 0.759 356 K HN 0.367 nan 8.250 nan 0.000 0.469 357 Y N 1.510 121.761 120.300 -0.083 0.000 2.457 357 Y HA 0.296 5.011 4.550 0.276 0.000 0.263 357 Y C 0.553 176.429 175.900 -0.041 0.000 1.164 357 Y CA -0.610 57.458 58.100 -0.054 0.000 1.274 357 Y CB 0.172 38.602 38.460 -0.050 0.000 1.097 357 Y HN -0.121 nan 8.280 nan 0.000 0.523 358 L N 1.968 123.221 121.223 0.050 0.000 2.453 358 L HA 0.157 4.663 4.340 0.275 0.000 0.272 358 L C 0.372 177.263 176.870 0.035 0.000 1.182 358 L CA 0.312 55.178 54.840 0.044 0.000 0.858 358 L CB 0.479 42.555 42.059 0.028 0.000 1.120 358 L HN 0.104 nan 8.230 nan 0.000 0.474 359 R N 2.137 122.656 120.500 0.032 0.000 2.720 359 R HA 0.225 4.730 4.340 0.275 0.000 0.272 359 R C 0.801 177.113 176.300 0.021 0.000 0.991 359 R CA -1.050 55.065 56.100 0.024 0.000 1.010 359 R CB 1.161 31.468 30.300 0.011 0.000 1.141 359 R HN 0.408 nan 8.270 nan 0.000 0.494 360 L N 3.044 124.300 121.223 0.055 0.000 2.058 360 L HA -0.217 4.288 4.340 0.275 0.000 0.226 360 L C -1.003 175.921 176.870 0.089 0.000 1.089 360 L CA 2.370 57.280 54.840 0.116 0.000 0.799 360 L CB -0.962 41.244 42.059 0.246 0.000 0.900 360 L HN 0.576 nan 8.230 nan 0.000 0.442 361 P HA -0.176 nan 4.420 nan 0.000 0.215 361 P C 1.495 178.716 177.300 -0.131 0.000 1.153 361 P CA 1.538 64.410 63.100 -0.379 0.000 0.853 361 P CB -0.019 31.290 31.700 -0.651 0.000 0.788 362 Q N -0.817 118.941 119.800 -0.070 0.000 2.046 362 Q HA -0.107 4.398 4.340 0.275 0.000 0.200 362 Q C 2.195 178.207 176.000 0.020 0.000 0.975 362 Q CA 1.237 57.032 55.803 -0.013 0.000 0.836 362 Q CB -0.806 27.942 28.738 0.017 0.000 0.896 362 Q HN 0.226 nan 8.270 nan 0.000 0.428 363 L N -0.194 121.046 121.223 0.028 0.000 1.990 363 L HA -0.229 4.276 4.340 0.275 0.000 0.213 363 L C 2.333 179.220 176.870 0.028 0.000 1.072 363 L CA 1.018 55.877 54.840 0.032 0.000 0.755 363 L CB -0.751 41.323 42.059 0.025 0.000 0.889 363 L HN 0.127 nan 8.230 nan 0.000 0.432 364 V N 0.200 120.140 119.914 0.043 0.000 2.407 364 V HA -0.308 3.978 4.120 0.275 0.000 0.248 364 V C 2.249 178.385 176.094 0.069 0.000 1.055 364 V CA 2.084 64.412 62.300 0.047 0.000 1.049 364 V CB -0.587 31.308 31.823 0.120 0.000 0.662 364 V HN 0.542 nan 8.190 nan 0.000 0.455 365 D N -0.012 120.423 120.400 0.057 0.000 2.104 365 D HA -0.234 4.571 4.640 0.275 0.000 0.194 365 D C 2.140 178.471 176.300 0.051 0.000 0.994 365 D CA 1.886 55.915 54.000 0.048 0.000 0.830 365 D CB -0.180 40.630 40.800 0.017 0.000 0.959 365 D HN 0.385 nan 8.370 nan 0.000 0.452 366 M N -0.022 119.604 119.600 0.043 0.000 2.159 366 M HA -0.070 4.576 4.480 0.275 0.000 0.263 366 M C 2.392 178.733 176.300 0.068 0.000 1.063 366 M CA 1.442 56.766 55.300 0.040 0.000 1.110 366 M CB -0.266 32.353 32.600 0.032 0.000 1.374 366 M HN 0.150 nan 8.290 nan 0.000 0.411 367 A N 0.581 123.449 122.820 0.079 0.000 1.902 367 A HA -0.044 4.441 4.320 0.275 0.000 0.217 367 A C 2.407 180.138 177.584 0.244 0.000 1.181 367 A CA 1.864 53.991 52.037 0.150 0.000 0.623 367 A CB -0.921 18.144 19.000 0.108 0.000 0.818 367 A HN 0.486 nan 8.150 nan 0.000 0.443 368 A N -0.430 122.486 122.820 0.161 0.000 1.908 368 A HA -0.250 4.235 4.320 0.275 0.000 0.218 368 A C 2.134 179.789 177.584 0.119 0.000 1.181 368 A CA 1.776 53.896 52.037 0.138 0.000 0.627 368 A CB -0.609 18.451 19.000 0.099 0.000 0.818 368 A HN 0.692 nan 8.150 nan 0.000 0.445 369 Q N -0.600 119.259 119.800 0.099 0.000 2.046 369 Q HA -0.095 4.410 4.340 0.275 0.000 0.200 369 Q C 2.084 178.137 176.000 0.088 0.000 0.975 369 Q CA 1.516 57.366 55.803 0.079 0.000 0.836 369 Q CB -0.366 28.400 28.738 0.047 0.000 0.896 369 Q HN 0.725 nan 8.270 nan 0.000 0.428 370 I N 1.136 121.775 120.570 0.115 0.000 2.208 370 I HA -0.307 4.028 4.170 0.275 0.000 0.245 370 I C 2.479 178.644 176.117 0.081 0.000 1.097 370 I CA 1.117 62.492 61.300 0.124 0.000 1.363 370 I CB -0.436 37.702 38.000 0.229 0.000 1.051 370 I HN 0.175 nan 8.210 nan 0.000 0.413 371 A N -0.371 122.529 122.820 0.132 0.000 1.933 371 A HA -0.252 4.233 4.320 0.275 0.000 0.218 371 A C 2.484 180.028 177.584 -0.067 0.000 1.175 371 A CA 2.221 54.220 52.037 -0.063 0.000 0.628 371 A CB -0.802 18.197 19.000 -0.002 0.000 0.814 371 A HN 0.423 nan 8.150 nan 0.000 0.444 372 S N -0.566 115.147 115.700 0.021 0.000 2.356 372 S HA -0.032 4.603 4.470 0.275 0.000 0.223 372 S C 2.086 176.671 174.600 -0.025 0.000 1.032 372 S CA 1.802 60.036 58.200 0.056 0.000 1.005 372 S CB -0.758 62.530 63.200 0.146 0.000 0.867 372 S HN 0.686 nan 8.310 nan 0.000 0.449 373 G N 1.633 110.427 108.800 -0.010 0.000 2.440 373 G HA2 -0.176 3.949 3.960 0.275 0.000 0.218 373 G HA3 -0.176 3.949 3.960 0.275 0.000 0.218 373 G C 1.461 176.246 174.900 -0.192 0.000 1.154 373 G CA 1.121 46.168 45.100 -0.088 0.000 0.767 373 G HN 0.449 nan 8.290 nan 0.000 0.552 374 M N 1.132 120.540 119.600 -0.321 0.000 2.296 374 M HA 0.129 4.774 4.480 0.275 0.000 0.265 374 M C 2.913 178.955 176.300 -0.429 0.000 1.064 374 M CA 0.893 55.809 55.300 -0.639 0.000 1.109 374 M CB -1.114 30.526 32.600 -1.600 0.000 1.396 374 M HN 0.320 nan 8.290 nan 0.000 0.430 375 A N -0.913 121.789 122.820 -0.197 0.000 1.969 375 A HA -0.197 4.288 4.320 0.275 0.000 0.218 375 A C 2.124 179.698 177.584 -0.018 0.000 1.169 375 A CA 1.128 53.168 52.037 0.005 0.000 0.635 375 A CB -0.919 18.108 19.000 0.045 0.000 0.810 375 A HN 0.514 nan 8.150 nan 0.000 0.445 376 Y N 0.464 120.610 120.300 -0.256 0.000 2.153 376 Y HA -0.144 4.570 4.550 0.274 0.000 0.289 376 Y C 2.265 178.088 175.900 -0.128 0.000 1.127 376 Y CA 2.010 59.947 58.100 -0.271 0.000 1.131 376 Y CB -0.395 37.676 38.460 -0.648 0.000 0.995 376 Y HN 0.036 nan 8.280 nan 0.000 0.505 377 V N 1.207 121.102 119.914 -0.032 0.000 2.380 377 V HA -0.339 3.946 4.120 0.275 0.000 0.251 377 V C 2.340 178.441 176.094 0.013 0.000 1.063 377 V CA 2.286 64.579 62.300 -0.013 0.000 1.055 377 V CB -0.823 31.052 31.823 0.087 0.000 0.657 377 V HN 0.546 nan 8.190 nan 0.000 0.455 378 E N 1.075 121.295 120.200 0.033 0.000 2.005 378 E HA -0.284 4.231 4.350 0.275 0.000 0.198 378 E C 2.421 179.041 176.600 0.033 0.000 1.010 378 E CA 1.858 58.325 56.400 0.112 0.000 0.825 378 E CB -0.249 29.573 29.700 0.205 0.000 0.769 378 E HN 0.697 nan 8.360 nan 0.000 0.456 379 R N -0.145 120.340 120.500 -0.025 0.000 2.303 379 R HA -0.098 4.408 4.340 0.275 0.000 0.225 379 R C 1.633 177.874 176.300 -0.097 0.000 1.114 379 R CA 1.163 57.232 56.100 -0.051 0.000 1.007 379 R CB -0.219 30.052 30.300 -0.048 0.000 0.861 379 R HN 0.267 nan 8.270 nan 0.000 0.471 380 M N 0.988 120.493 119.600 -0.159 0.000 2.495 380 M HA 0.096 4.741 4.480 0.275 0.000 0.237 380 M C -0.105 176.246 176.300 0.085 0.000 1.131 380 M CA 0.141 55.377 55.300 -0.106 0.000 1.032 380 M CB -0.633 31.779 32.600 -0.313 0.000 1.513 380 M HN 0.206 nan 8.290 nan 0.000 0.488 381 N N 0.556 119.287 118.700 0.052 0.000 2.758 381 N HA -0.226 4.679 4.740 0.275 0.000 0.248 381 N C -1.220 174.294 175.510 0.007 0.000 1.076 381 N CA 0.762 53.827 53.050 0.024 0.000 0.696 381 N CB -1.358 37.102 38.487 -0.045 0.000 0.979 381 N HN 0.359 nan 8.380 nan 0.000 0.550 382 Y N -1.184 119.123 120.300 0.011 0.000 2.621 382 Y HA 0.666 5.380 4.550 0.273 0.000 0.334 382 Y C 0.321 176.281 175.900 0.100 0.000 1.074 382 Y CA -0.793 57.333 58.100 0.043 0.000 1.149 382 Y CB 1.760 40.242 38.460 0.037 0.000 1.302 382 Y HN -0.118 nan 8.280 nan 0.000 0.501 383 V N 2.366 122.469 119.914 0.315 0.000 2.577 383 V HA 0.220 4.505 4.120 0.275 0.000 0.303 383 V C 0.155 176.417 176.094 0.280 0.000 1.042 383 V CA -0.290 62.180 62.300 0.283 0.000 0.872 383 V CB 1.273 33.239 31.823 0.239 0.000 0.998 383 V HN 1.028 nan 8.190 nan 0.000 0.423 384 H N 5.779 124.971 119.070 0.203 0.000 2.284 384 H HA 0.020 4.741 4.556 0.275 0.000 0.304 384 H C 1.545 176.930 175.328 0.095 0.000 1.069 384 H CA 2.267 58.399 56.048 0.139 0.000 1.327 384 H CB 0.403 30.211 29.762 0.076 0.000 1.387 384 H HN 0.833 nan 8.280 nan 0.000 0.498 385 R N -0.912 119.787 120.500 0.333 0.000 3.653 385 R HA -0.164 4.341 4.340 0.275 0.000 0.485 385 R C -0.421 176.085 176.300 0.344 0.000 0.840 385 R CA 1.222 57.480 56.100 0.263 0.000 1.409 385 R CB -1.450 28.805 30.300 -0.075 0.000 2.089 385 R HN 0.325 nan 8.270 nan 0.000 0.482 386 D N 0.322 121.006 120.400 0.473 0.000 2.945 386 D HA 0.184 4.990 4.640 0.275 0.000 0.369 386 D C -1.305 175.153 176.300 0.264 0.000 1.294 386 D CA -0.415 53.776 54.000 0.318 0.000 0.778 386 D CB 0.491 41.356 40.800 0.107 0.000 1.188 386 D HN 0.049 nan 8.370 nan 0.000 0.479 387 L N 2.706 124.046 121.223 0.195 0.000 2.295 387 L HA 0.479 4.984 4.340 0.275 0.000 0.288 387 L C -0.198 176.654 176.870 -0.029 0.000 1.079 387 L CA 0.210 55.030 54.840 -0.034 0.000 0.830 387 L CB -0.186 41.917 42.059 0.074 0.000 1.200 387 L HN 0.218 nan 8.230 nan 0.000 0.438 388 R N 3.511 123.876 120.500 -0.225 0.000 2.734 388 R HA 0.688 5.193 4.340 0.275 0.000 0.271 388 R C 0.223 176.385 176.300 -0.230 0.000 1.021 388 R CA -0.358 55.510 56.100 -0.386 0.000 0.893 388 R CB 0.655 30.172 30.300 -1.305 0.000 1.244 388 R HN 0.309 nan 8.270 nan 0.000 0.464 389 A N 1.075 123.831 122.820 -0.107 0.000 1.986 389 A HA -0.184 4.301 4.320 0.275 0.000 0.220 389 A C 2.151 179.676 177.584 -0.099 0.000 1.171 389 A CA 2.318 54.320 52.037 -0.059 0.000 0.640 389 A CB -0.922 18.093 19.000 0.025 0.000 0.811 389 A HN 0.866 nan 8.150 nan 0.000 0.451 390 A N -0.216 122.508 122.820 -0.159 0.000 2.070 390 A HA -0.168 4.317 4.320 0.275 0.000 0.220 390 A C 1.619 179.117 177.584 -0.143 0.000 1.159 390 A CA 1.498 53.449 52.037 -0.142 0.000 0.656 390 A CB -0.684 18.207 19.000 -0.182 0.000 0.800 390 A HN 0.742 nan 8.150 nan 0.000 0.453 391 N N -0.608 117.987 118.700 -0.175 0.000 2.268 391 N HA 0.179 5.084 4.740 0.275 0.000 0.204 391 N C -0.821 174.588 175.510 -0.168 0.000 1.124 391 N CA -0.317 52.632 53.050 -0.168 0.000 0.838 391 N CB 0.434 38.818 38.487 -0.173 0.000 0.994 391 N HN 0.248 nan 8.380 nan 0.000 0.489 392 I N 1.727 122.215 120.570 -0.137 0.000 2.377 392 I HA 0.330 4.665 4.170 0.275 0.000 0.293 392 I C -0.116 175.931 176.117 -0.117 0.000 0.987 392 I CA -0.683 60.546 61.300 -0.120 0.000 1.185 392 I CB 1.467 39.413 38.000 -0.091 0.000 1.341 392 I HN -0.077 nan 8.210 nan 0.000 0.455 393 L N 5.883 127.030 121.223 -0.127 0.000 2.329 393 L HA 0.558 5.064 4.340 0.275 0.000 0.279 393 L C -0.456 176.304 176.870 -0.183 0.000 1.014 393 L CA -0.966 53.781 54.840 -0.155 0.000 0.814 393 L CB 2.056 44.020 42.059 -0.159 0.000 1.257 393 L HN 0.211 nan 8.230 nan 0.000 0.424 394 V N 2.197 121.959 119.914 -0.252 0.000 2.350 394 V HA 0.538 4.823 4.120 0.275 0.000 0.276 394 V C 0.738 176.647 176.094 -0.308 0.000 1.028 394 V CA -0.440 61.659 62.300 -0.336 0.000 0.860 394 V CB 0.802 32.245 31.823 -0.634 0.000 0.990 394 V HN 0.901 nan 8.190 nan 0.000 0.453 395 G N 3.239 111.903 108.800 -0.226 0.000 2.543 395 G HA2 0.410 4.536 3.960 0.275 0.000 0.267 395 G HA3 0.410 4.536 3.960 0.275 0.000 0.267 395 G C -0.223 174.589 174.900 -0.146 0.000 1.406 395 G CA -0.524 44.473 45.100 -0.171 0.000 1.048 395 G HN 0.560 nan 8.290 nan 0.000 0.548 396 E N 0.614 120.769 120.200 -0.074 0.000 2.383 396 E HA 0.026 4.541 4.350 0.275 0.000 0.264 396 E C 0.504 177.077 176.600 -0.046 0.000 1.050 396 E CA 0.045 56.419 56.400 -0.043 0.000 0.896 396 E CB 0.743 30.443 29.700 0.000 0.000 0.982 396 E HN 0.667 nan 8.360 nan 0.000 0.424 397 N N 2.490 121.172 118.700 -0.031 0.000 2.815 397 N HA -0.227 4.678 4.740 0.275 0.000 0.249 397 N C -0.379 175.111 175.510 -0.034 0.000 1.114 397 N CA 0.479 53.517 53.050 -0.019 0.000 0.717 397 N CB -0.868 37.611 38.487 -0.014 0.000 1.074 397 N HN 0.614 nan 8.380 nan 0.000 0.555 398 L N -1.700 119.484 121.223 -0.065 0.000 3.737 398 L HA -0.256 4.249 4.340 0.275 0.000 0.418 398 L C -0.128 176.694 176.870 -0.080 0.000 1.216 398 L CA 0.508 55.298 54.840 -0.083 0.000 0.915 398 L CB -1.848 40.212 42.059 0.002 0.000 1.834 398 L HN 0.082 nan 8.230 nan 0.000 0.943 399 V N -0.218 119.638 119.914 -0.096 0.000 2.546 399 V HA 0.267 4.552 4.120 0.275 0.000 0.284 399 V C 0.650 176.683 176.094 -0.102 0.000 1.050 399 V CA -0.230 62.025 62.300 -0.075 0.000 0.981 399 V CB 1.658 33.443 31.823 -0.063 0.000 0.990 399 V HN 0.418 nan 8.190 nan 0.000 0.474 400 C N 5.195 124.453 119.300 -0.071 0.000 2.408 400 C HA 0.725 5.350 4.460 0.275 0.000 0.321 400 C C 0.054 175.013 174.990 -0.051 0.000 1.245 400 C CA -1.242 57.730 59.018 -0.077 0.000 1.523 400 C CB 1.132 28.839 27.740 -0.055 0.000 2.178 400 C HN 0.831 nan 8.230 nan 0.000 0.488 401 K N 1.170 121.531 120.400 -0.065 0.000 2.267 401 K HA 0.750 5.235 4.320 0.275 0.000 0.246 401 K C -0.987 175.584 176.600 -0.047 0.000 0.954 401 K CA -0.433 55.831 56.287 -0.038 0.000 0.824 401 K CB 1.481 33.953 32.500 -0.047 0.000 1.167 401 K HN 0.454 nan 8.250 nan 0.000 0.431 402 V N 2.418 122.325 119.914 -0.012 0.000 2.407 402 V HA 0.693 4.978 4.120 0.275 0.000 0.278 402 V C -0.051 175.985 176.094 -0.096 0.000 1.037 402 V CA -0.582 61.669 62.300 -0.081 0.000 0.900 402 V CB 0.949 32.732 31.823 -0.067 0.000 0.983 402 V HN 0.885 nan 8.190 nan 0.000 0.459 403 A N 3.056 125.734 122.820 -0.236 0.000 2.392 403 A HA 0.739 5.224 4.320 0.275 0.000 0.283 403 A C -0.189 177.098 177.584 -0.495 0.000 1.197 403 A CA -0.540 51.331 52.037 -0.275 0.000 0.895 403 A CB 0.669 19.585 19.000 -0.140 0.000 1.400 403 A HN 0.877 nan 8.150 nan 0.000 0.461 404 D N -1.055 119.109 120.400 -0.392 0.000 3.437 404 D HA -0.130 4.675 4.640 0.275 0.000 0.243 404 D C -1.047 174.869 176.300 -0.640 0.000 1.104 404 D CA 0.755 54.539 54.000 -0.360 0.000 1.009 404 D CB -0.937 39.743 40.800 -0.200 0.000 0.937 404 D HN 0.428 nan 8.370 nan 0.000 0.417 405 F N -0.142 119.675 119.950 -0.222 0.000 2.819 405 F HA 0.292 4.984 4.527 0.276 0.000 0.294 405 F C 2.178 177.799 175.800 -0.298 0.000 1.166 405 F CA -0.100 57.709 58.000 -0.317 0.000 1.374 405 F CB 0.665 39.537 39.000 -0.214 0.000 0.956 405 F HN 0.294 nan 8.300 nan 0.000 0.509 406 G N 0.067 108.732 108.800 -0.224 0.000 2.471 406 G HA2 -0.096 4.029 3.960 0.275 0.000 0.219 406 G HA3 -0.096 4.029 3.960 0.275 0.000 0.219 406 G C 1.310 176.076 174.900 -0.223 0.000 1.125 406 G CA 0.583 45.543 45.100 -0.233 0.000 0.775 406 G HN 0.435 nan 8.290 nan 0.000 0.548 407 L N 0.143 121.216 121.223 -0.250 0.000 2.766 407 L HA 0.399 4.904 4.340 0.275 0.000 0.242 407 L C 1.358 178.139 176.870 -0.148 0.000 1.136 407 L CA -0.436 54.282 54.840 -0.205 0.000 0.933 407 L CB 0.331 42.272 42.059 -0.197 0.000 1.241 407 L HN 0.126 nan 8.230 nan 0.000 0.522 408 A N 1.812 124.559 122.820 -0.122 0.000 2.522 408 A HA 0.285 4.770 4.320 0.275 0.000 0.256 408 A C 0.194 177.847 177.584 0.115 0.000 1.086 408 A CA 0.494 52.560 52.037 0.050 0.000 0.763 408 A CB -0.011 19.102 19.000 0.189 0.000 1.024 408 A HN 0.399 nan 8.150 nan 0.000 0.502 409 R N 2.642 123.232 120.500 0.150 0.000 2.673 409 R HA 0.553 5.058 4.340 0.275 0.000 0.281 409 R C -1.318 175.005 176.300 0.039 0.000 0.991 409 R CA -0.788 55.361 56.100 0.083 0.000 0.896 409 R CB 1.236 31.541 30.300 0.008 0.000 1.201 409 R HN 0.762 nan 8.270 nan 0.000 0.457 410 L N 4.684 125.792 121.223 -0.193 0.000 2.397 410 L HA 0.341 4.846 4.340 0.275 0.000 0.271 410 L C -0.024 176.737 176.870 -0.182 0.000 1.148 410 L CA -0.357 54.197 54.840 -0.477 0.000 0.825 410 L CB 0.788 42.446 42.059 -0.668 0.000 1.117 410 L HN 0.618 nan 8.230 nan 0.000 0.456 411 I N 4.344 124.841 120.570 -0.123 0.000 2.460 411 I HA -0.009 4.326 4.170 0.275 0.000 0.297 411 I C 0.668 176.752 176.117 -0.054 0.000 1.139 411 I CA -0.296 60.983 61.300 -0.035 0.000 1.340 411 I CB -0.044 37.963 38.000 0.011 0.000 1.444 411 I HN 0.676 nan 8.210 nan 0.000 0.557 425 P HA 0.205 nan 4.420 nan 0.000 0.230 425 P C 1.222 178.839 177.300 0.527 0.000 1.791 425 P CA 0.296 63.673 63.100 0.462 0.000 1.020 425 P CB 0.028 31.971 31.700 0.405 0.000 1.977 426 I N 1.823 122.606 120.570 0.355 0.000 2.161 426 I HA -0.366 3.969 4.170 0.275 0.000 0.246 426 I C 1.735 177.954 176.117 0.169 0.000 1.048 426 I CA 1.747 63.174 61.300 0.212 0.000 1.314 426 I CB 0.112 38.175 38.000 0.105 0.000 1.014 426 I HN 0.123 nan 8.210 nan 0.000 0.418 427 K N -0.238 120.247 120.400 0.141 0.000 2.360 427 K HA -0.181 4.304 4.320 0.275 0.000 0.201 427 K C 1.504 178.039 176.600 -0.107 0.000 1.046 427 K CA 1.346 57.595 56.287 -0.063 0.000 0.945 427 K CB -0.111 32.182 32.500 -0.345 0.000 0.750 427 K HN 0.610 nan 8.250 nan 0.000 0.464 428 W N 0.745 122.221 121.300 0.292 0.000 2.993 428 W HA 0.100 4.932 4.660 0.286 0.000 0.290 428 W C 0.116 176.879 176.519 0.406 0.000 1.203 428 W CA -0.088 57.469 57.345 0.354 0.000 1.582 428 W CB 0.307 29.936 29.460 0.281 0.000 1.033 428 W HN -0.204 nan 8.180 nan 0.000 0.594 429 T N 1.876 116.686 114.554 0.426 0.000 2.832 429 T HA 0.452 4.967 4.350 0.275 0.000 0.296 429 T C 0.425 174.944 174.700 -0.302 0.000 0.968 429 T CA -0.274 61.923 62.100 0.161 0.000 1.107 429 T CB 1.878 70.800 68.868 0.090 0.000 0.916 429 T HN -0.000 nan 8.240 nan 0.000 0.517 430 A N 5.962 128.426 122.820 -0.593 0.000 2.498 430 A HA 0.323 4.808 4.320 0.275 0.000 0.239 430 A C -0.573 176.417 177.584 -0.990 0.000 1.068 430 A CA -1.208 49.983 52.037 -1.409 0.000 0.766 430 A CB -0.037 18.547 19.000 -0.694 0.000 1.003 430 A HN 0.579 nan 8.150 nan 0.000 0.497 431 P HA -0.270 nan 4.420 nan 0.000 0.215 431 P C 1.211 178.174 177.300 -0.562 0.000 1.157 431 P CA 1.814 64.519 63.100 -0.659 0.000 0.874 431 P CB -0.026 31.346 31.700 -0.546 0.000 0.790 432 E N 0.865 120.784 120.200 -0.468 0.000 2.160 432 E HA -0.184 4.332 4.350 0.275 0.000 0.195 432 E C 1.883 178.222 176.600 -0.435 0.000 0.991 432 E CA 1.809 58.019 56.400 -0.315 0.000 0.810 432 E CB -1.024 28.590 29.700 -0.143 0.000 0.742 432 E HN 0.211 nan 8.360 nan 0.000 0.466 433 A N 1.729 124.174 122.820 -0.625 0.000 1.874 433 A HA 0.275 4.760 4.320 0.275 0.000 0.214 433 A C 2.526 179.588 177.584 -0.869 0.000 1.189 433 A CA 1.664 53.095 52.037 -1.010 0.000 0.615 433 A CB -0.660 17.471 19.000 -1.449 0.000 0.830 433 A HN 0.399 nan 8.150 nan 0.000 0.443 434 A N -0.399 122.038 122.820 -0.637 0.000 1.902 434 A HA -0.008 4.477 4.320 0.275 0.000 0.217 434 A C 2.191 179.554 177.584 -0.368 0.000 1.181 434 A CA 1.507 53.299 52.037 -0.407 0.000 0.623 434 A CB -0.500 18.316 19.000 -0.306 0.000 0.818 434 A HN 0.450 nan 8.150 nan 0.000 0.443 435 L N -2.601 118.298 121.223 -0.540 0.000 2.102 435 L HA -0.047 4.458 4.340 0.275 0.000 0.202 435 L C 1.723 178.176 176.870 -0.696 0.000 1.076 435 L CA 1.064 55.469 54.840 -0.725 0.000 0.761 435 L CB -0.106 41.239 42.059 -1.190 0.000 0.921 435 L HN 0.539 nan 8.230 nan 0.000 0.444 436 Y N -1.255 118.946 120.300 -0.166 0.000 2.500 436 Y HA 0.374 5.088 4.550 0.274 0.000 0.246 436 Y C 1.580 177.411 175.900 -0.115 0.000 1.146 436 Y CA -0.125 57.904 58.100 -0.119 0.000 1.230 436 Y CB 0.164 38.556 38.460 -0.114 0.000 1.214 436 Y HN 0.174 nan 8.280 nan 0.000 0.526 437 G N 1.073 109.800 108.800 -0.122 0.000 2.162 437 G HA2 -0.332 3.793 3.960 0.275 0.000 0.260 437 G HA3 -0.332 3.793 3.960 0.275 0.000 0.260 437 G C 0.453 175.294 174.900 -0.099 0.000 0.976 437 G CA -0.242 44.817 45.100 -0.069 0.000 0.655 437 G HN 0.333 nan 8.290 nan 0.000 0.533 438 R N -0.045 120.341 120.500 -0.190 0.000 2.459 438 R HA 0.350 4.855 4.340 0.275 0.000 0.301 438 R C -0.603 175.533 176.300 -0.273 0.000 1.286 438 R CA 0.012 56.035 56.100 -0.127 0.000 1.046 438 R CB -0.251 30.004 30.300 -0.075 0.000 1.071 438 R HN 0.194 nan 8.270 nan 0.000 0.512 439 F N 1.477 121.408 119.950 -0.032 0.000 2.385 439 F HA 0.211 4.907 4.527 0.280 0.000 0.360 439 F C 0.992 176.808 175.800 0.026 0.000 1.122 439 F CA -0.173 57.817 58.000 -0.017 0.000 1.090 439 F CB 1.589 40.578 39.000 -0.019 0.000 1.150 439 F HN 0.349 nan 8.300 nan 0.000 0.472 440 T N 0.120 114.784 114.554 0.183 0.000 2.865 440 T HA 0.346 4.861 4.350 0.275 0.000 0.294 440 T C 0.573 175.392 174.700 0.197 0.000 1.119 440 T CA -0.702 61.489 62.100 0.152 0.000 1.007 440 T CB 1.331 70.249 68.868 0.083 0.000 1.225 440 T HN 0.324 nan 8.240 nan 0.000 0.515 441 I N 0.843 121.528 120.570 0.190 0.000 2.530 441 I HA -0.038 4.298 4.170 0.275 0.000 0.257 441 I C 1.978 178.223 176.117 0.212 0.000 1.179 441 I CA 1.397 62.853 61.300 0.260 0.000 1.440 441 I CB -0.519 37.634 38.000 0.255 0.000 1.087 441 I HN 0.536 nan 8.210 nan 0.000 0.440 442 K N 0.228 120.702 120.400 0.124 0.000 2.097 442 K HA -0.028 4.457 4.320 0.275 0.000 0.205 442 K C 2.250 178.948 176.600 0.163 0.000 1.050 442 K CA 1.468 57.803 56.287 0.080 0.000 0.938 442 K CB -0.850 31.683 32.500 0.054 0.000 0.718 442 K HN 0.540 nan 8.250 nan 0.000 0.442 443 S N 1.071 116.872 115.700 0.168 0.000 2.447 443 S HA -0.100 4.535 4.470 0.275 0.000 0.233 443 S C 1.421 176.240 174.600 0.364 0.000 1.006 443 S CA 1.015 59.324 58.200 0.183 0.000 0.957 443 S CB -0.067 63.132 63.200 -0.000 0.000 0.773 443 S HN 0.123 nan 8.310 nan 0.000 0.507 444 D N 1.543 122.178 120.400 0.392 0.000 2.162 444 D HA 0.054 4.859 4.640 0.275 0.000 0.203 444 D C 2.045 178.684 176.300 0.566 0.000 0.967 444 D CA 0.576 54.888 54.000 0.521 0.000 0.840 444 D CB -0.403 40.747 40.800 0.583 0.000 0.972 444 D HN 0.280 nan 8.370 nan 0.000 0.482 445 V N 1.024 121.087 119.914 0.248 0.000 2.392 445 V HA -0.205 4.080 4.120 0.275 0.000 0.249 445 V C 2.140 178.391 176.094 0.260 0.000 1.059 445 V CA 1.255 63.504 62.300 -0.085 0.000 1.051 445 V CB -0.406 31.217 31.823 -0.333 0.000 0.658 445 V HN 0.409 nan 8.190 nan 0.000 0.455 446 W N 1.200 122.624 121.300 0.205 0.000 2.354 446 W HA -0.214 4.713 4.660 0.444 0.000 0.315 446 W C 2.562 179.355 176.519 0.456 0.000 1.206 446 W CA 2.168 59.716 57.345 0.338 0.000 1.290 446 W CB -0.694 28.921 29.460 0.259 0.000 1.152 446 W HN 0.341 nan 8.180 nan 0.000 0.489 447 S N 0.831 116.997 115.700 0.776 0.000 2.387 447 S HA -0.269 4.366 4.470 0.275 0.000 0.230 447 S C 1.580 176.523 174.600 0.571 0.000 1.035 447 S CA 1.825 60.447 58.200 0.703 0.000 1.014 447 S CB -1.103 62.464 63.200 0.610 0.000 0.836 447 S HN 0.356 nan 8.310 nan 0.000 0.466 448 F N 2.420 122.594 119.950 0.373 0.000 2.146 448 F HA 0.012 4.695 4.527 0.260 0.000 0.298 448 F C 2.356 178.247 175.800 0.153 0.000 1.096 448 F CA 1.275 59.443 58.000 0.281 0.000 1.275 448 F CB -0.925 38.297 39.000 0.369 0.000 1.008 448 F HN 0.231 nan 8.300 nan 0.000 0.480 449 G N 0.990 109.892 108.800 0.171 0.000 2.450 449 G HA2 -0.238 3.887 3.960 0.275 0.000 0.220 449 G HA3 -0.238 3.887 3.960 0.275 0.000 0.220 449 G C 1.617 176.563 174.900 0.076 0.000 1.130 449 G CA 1.126 46.082 45.100 -0.240 0.000 0.760 449 G HN 0.369 nan 8.290 nan 0.000 0.557 450 I N 0.587 121.410 120.570 0.421 0.000 2.286 450 I HA -0.038 4.298 4.170 0.275 0.000 0.245 450 I C 2.647 178.895 176.117 0.219 0.000 1.104 450 I CA 0.628 62.138 61.300 0.350 0.000 1.397 450 I CB -1.115 37.023 38.000 0.230 0.000 1.072 450 I HN 0.207 nan 8.210 nan 0.000 0.417 451 L N 0.670 122.007 121.223 0.190 0.000 2.079 451 L HA -0.203 4.302 4.340 0.275 0.000 0.210 451 L C 2.522 179.331 176.870 -0.101 0.000 1.081 451 L CA 1.387 56.265 54.840 0.064 0.000 0.752 451 L CB -0.194 41.804 42.059 -0.101 0.000 0.896 451 L HN 0.124 nan 8.230 nan 0.000 0.433 452 L N -0.373 120.703 121.223 -0.244 0.000 2.127 452 L HA -0.222 4.284 4.340 0.275 0.000 0.211 452 L C 2.698 179.516 176.870 -0.085 0.000 1.089 452 L CA 1.928 56.626 54.840 -0.235 0.000 0.757 452 L CB -1.016 40.869 42.059 -0.290 0.000 0.899 452 L HN 0.569 nan 8.230 nan 0.000 0.434 453 T N -3.712 110.842 114.554 0.000 0.000 2.857 453 T HA -0.163 4.353 4.350 0.275 0.000 0.266 453 T C 1.566 176.274 174.700 0.014 0.000 1.048 453 T CA 0.998 63.115 62.100 0.029 0.000 1.139 453 T CB -0.220 68.683 68.868 0.058 0.000 0.874 453 T HN 0.371 nan 8.240 nan 0.000 0.455 454 E N 1.154 121.380 120.200 0.042 0.000 2.051 454 E HA -0.027 4.488 4.350 0.275 0.000 0.192 454 E C 2.268 178.883 176.600 0.025 0.000 0.991 454 E CA 1.184 57.621 56.400 0.062 0.000 0.799 454 E CB -0.394 29.387 29.700 0.136 0.000 0.748 454 E HN 0.439 nan 8.360 nan 0.000 0.449 455 L N 0.819 122.041 121.223 -0.002 0.000 1.989 455 L HA -0.197 4.308 4.340 0.275 0.000 0.211 455 L C 2.853 179.718 176.870 -0.009 0.000 1.071 455 L CA 1.816 56.651 54.840 -0.009 0.000 0.749 455 L CB -0.816 41.218 42.059 -0.040 0.000 0.890 455 L HN 0.315 nan 8.230 nan 0.000 0.431 456 T N -4.836 109.706 114.554 -0.019 0.000 3.051 456 T HA -0.101 4.414 4.350 0.275 0.000 0.269 456 T C 1.346 176.040 174.700 -0.011 0.000 1.127 456 T CA 1.189 63.280 62.100 -0.014 0.000 1.107 456 T CB -0.584 68.273 68.868 -0.019 0.000 0.898 456 T HN 0.482 nan 8.240 nan 0.000 0.517 457 T N -1.511 113.038 114.554 -0.008 0.000 3.085 457 T HA 0.324 4.839 4.350 0.275 0.000 0.264 457 T C 0.386 175.078 174.700 -0.013 0.000 1.019 457 T CA -0.677 61.416 62.100 -0.012 0.000 0.910 457 T CB -0.151 68.710 68.868 -0.012 0.000 1.059 457 T HN 0.198 nan 8.240 nan 0.000 0.542 458 K N 0.936 121.328 120.400 -0.012 0.000 3.117 458 K HA -0.168 4.317 4.320 0.275 0.000 0.269 458 K C 1.056 177.651 176.600 -0.009 0.000 1.098 458 K CA 0.727 57.001 56.287 -0.022 0.000 0.785 458 K CB -2.314 30.157 32.500 -0.048 0.000 1.242 458 K HN 1.233 nan 8.250 nan 0.000 0.491 459 G N -0.002 108.808 108.800 0.016 0.000 2.132 459 G HA2 -0.305 3.820 3.960 0.275 0.000 0.234 459 G HA3 -0.305 3.820 3.960 0.275 0.000 0.234 459 G C 0.078 175.007 174.900 0.048 0.000 0.989 459 G CA 0.276 45.400 45.100 0.041 0.000 0.676 459 G HN 0.224 nan 8.290 nan 0.000 0.522 460 R N -0.152 120.365 120.500 0.028 0.000 2.641 460 R HA 0.440 4.946 4.340 0.275 0.000 0.269 460 R C 0.876 177.198 176.300 0.038 0.000 1.074 460 R CA -0.584 55.530 56.100 0.023 0.000 1.133 460 R CB 0.325 30.625 30.300 -0.001 0.000 1.029 460 R HN 0.197 nan 8.270 nan 0.000 0.488 461 V N 4.610 124.545 119.914 0.035 0.000 2.572 461 V HA 0.088 4.373 4.120 0.275 0.000 0.291 461 V C -1.754 174.300 176.094 -0.067 0.000 1.039 461 V CA -1.162 61.156 62.300 0.031 0.000 1.055 461 V CB 0.658 32.510 31.823 0.048 0.000 0.969 461 V HN 0.590 nan 8.190 nan 0.000 0.482 462 P HA 0.147 nan 4.420 nan 0.000 0.269 462 P C -0.840 176.327 177.300 -0.222 0.000 1.209 462 P CA -0.026 62.849 63.100 -0.374 0.000 0.776 462 P CB 0.002 31.333 31.700 -0.615 0.000 0.876 463 Y N -0.560 119.669 120.300 -0.118 0.000 2.983 463 Y HA -0.176 4.519 4.550 0.241 0.000 0.185 463 Y C -1.882 173.976 175.900 -0.069 0.000 1.476 463 Y CA -0.479 57.577 58.100 -0.072 0.000 0.866 463 Y CB -2.581 35.820 38.460 -0.098 0.000 1.331 463 Y HN 0.405 nan 8.280 nan 0.000 0.403 464 P HA 0.223 nan 4.420 nan 0.000 0.264 464 P C 1.123 178.434 177.300 0.019 0.000 1.193 464 P CA 1.841 64.954 63.100 0.021 0.000 0.763 464 P CB 0.907 32.610 31.700 0.006 0.000 0.810 465 G N 2.074 110.880 108.800 0.010 0.000 2.184 465 G HA2 -0.289 3.836 3.960 0.275 0.000 0.264 465 G HA3 -0.289 3.836 3.960 0.275 0.000 0.264 465 G C 0.152 175.042 174.900 -0.016 0.000 0.975 465 G CA -0.153 44.944 45.100 -0.004 0.000 0.642 465 G HN 0.460 nan 8.290 nan 0.000 0.536 466 M N 0.953 120.548 119.600 -0.008 0.000 2.318 466 M HA 0.557 5.202 4.480 0.275 0.000 0.347 466 M C 0.940 177.222 176.300 -0.030 0.000 1.175 466 M CA -0.737 54.540 55.300 -0.038 0.000 1.075 466 M CB 1.896 34.463 32.600 -0.055 0.000 1.614 466 M HN 0.341 nan 8.290 nan 0.000 0.456 467 V N 0.545 120.430 119.914 -0.048 0.000 3.234 467 V HA 0.472 4.757 4.120 0.275 0.000 0.317 467 V C 0.841 176.904 176.094 -0.052 0.000 1.081 467 V CA -0.814 61.467 62.300 -0.033 0.000 1.037 467 V CB 0.660 32.467 31.823 -0.027 0.000 1.148 467 V HN 0.836 nan 8.190 nan 0.000 0.453 468 N N 1.103 119.787 118.700 -0.027 0.000 2.002 468 N HA -0.171 4.735 4.740 0.275 0.000 0.199 468 N C 1.741 177.210 175.510 -0.069 0.000 1.067 468 N CA 2.402 55.433 53.050 -0.032 0.000 0.870 468 N CB -0.677 37.812 38.487 0.003 0.000 1.073 468 N HN 0.659 nan 8.380 nan 0.000 0.432 469 R N 0.888 121.354 120.500 -0.056 0.000 2.133 469 R HA -0.186 4.319 4.340 0.275 0.000 0.247 469 R C 2.080 178.322 176.300 -0.097 0.000 1.151 469 R CA 1.256 57.314 56.100 -0.069 0.000 0.971 469 R CB -0.516 29.754 30.300 -0.049 0.000 0.866 469 R HN 0.601 nan 8.270 nan 0.000 0.447 470 E N 0.754 120.892 120.200 -0.103 0.000 2.031 470 E HA -0.153 4.362 4.350 0.275 0.000 0.193 470 E C 2.025 178.508 176.600 -0.196 0.000 0.994 470 E CA 1.431 57.752 56.400 -0.132 0.000 0.800 470 E CB 0.075 29.702 29.700 -0.121 0.000 0.752 470 E HN 0.064 nan 8.360 nan 0.000 0.447 471 V N 1.335 121.106 119.914 -0.238 0.000 2.231 471 V HA -0.296 3.989 4.120 0.275 0.000 0.248 471 V C 2.563 178.458 176.094 -0.331 0.000 1.054 471 V CA 1.876 63.935 62.300 -0.402 0.000 1.015 471 V CB -0.697 30.858 31.823 -0.447 0.000 0.638 471 V HN 0.352 nan 8.190 nan 0.000 0.444 472 L N 0.539 121.623 121.223 -0.232 0.000 1.990 472 L HA -0.251 4.254 4.340 0.275 0.000 0.213 472 L C 2.169 178.946 176.870 -0.154 0.000 1.072 472 L CA 2.670 57.395 54.840 -0.191 0.000 0.755 472 L CB -0.871 41.092 42.059 -0.159 0.000 0.889 472 L HN 0.476 nan 8.230 nan 0.000 0.432 473 D N -1.913 118.407 120.400 -0.133 0.000 2.123 473 D HA -0.214 4.591 4.640 0.275 0.000 0.196 473 D C 2.098 178.346 176.300 -0.086 0.000 0.992 473 D CA 1.050 54.991 54.000 -0.099 0.000 0.833 473 D CB 0.076 40.821 40.800 -0.090 0.000 0.954 473 D HN 0.369 nan 8.370 nan 0.000 0.455 474 Q N -0.057 119.669 119.800 -0.123 0.000 2.020 474 Q HA -0.106 4.399 4.340 0.275 0.000 0.202 474 Q C 2.531 178.556 176.000 0.043 0.000 0.982 474 Q CA 0.930 56.683 55.803 -0.084 0.000 0.838 474 Q CB -0.602 27.989 28.738 -0.245 0.000 0.899 474 Q HN 0.291 nan 8.270 nan 0.000 0.423 475 V N 1.756 121.667 119.914 -0.004 0.000 2.332 475 V HA -0.224 4.061 4.120 0.275 0.000 0.248 475 V C 2.295 178.417 176.094 0.046 0.000 1.055 475 V CA 1.725 64.061 62.300 0.060 0.000 1.038 475 V CB -0.461 31.368 31.823 0.011 0.000 0.651 475 V HN 0.298 nan 8.190 nan 0.000 0.450 476 E N 0.149 120.338 120.200 -0.019 0.000 2.153 476 E HA -0.150 4.365 4.350 0.275 0.000 0.194 476 E C 2.251 178.861 176.600 0.017 0.000 0.988 476 E CA 0.877 57.267 56.400 -0.017 0.000 0.811 476 E CB -0.233 29.438 29.700 -0.049 0.000 0.746 476 E HN 0.554 nan 8.360 nan 0.000 0.466 477 R N -0.609 119.906 120.500 0.025 0.000 2.319 477 R HA 0.063 4.568 4.340 0.275 0.000 0.204 477 R C 1.024 177.366 176.300 0.070 0.000 0.954 477 R CA 0.570 56.694 56.100 0.039 0.000 1.066 477 R CB 0.243 30.560 30.300 0.028 0.000 0.991 477 R HN 0.198 nan 8.270 nan 0.000 0.486 478 G N 0.558 109.411 108.800 0.088 0.000 2.141 478 G HA2 -0.327 3.798 3.960 0.275 0.000 0.231 478 G HA3 -0.327 3.798 3.960 0.275 0.000 0.231 478 G C -0.212 174.755 174.900 0.112 0.000 0.984 478 G CA -0.156 45.001 45.100 0.095 0.000 0.660 478 G HN 0.445 nan 8.290 nan 0.000 0.525 479 Y N 2.301 122.618 120.300 0.028 0.000 2.359 479 Y HA 0.661 5.407 4.550 0.326 0.000 0.330 479 Y C 0.485 176.416 175.900 0.052 0.000 1.143 479 Y CA -0.446 57.674 58.100 0.033 0.000 1.318 479 Y CB 0.578 39.040 38.460 0.003 0.000 1.234 479 Y HN 0.182 nan 8.280 nan 0.000 0.522 480 R N 5.936 125.951 120.500 -0.809 0.000 2.725 480 R HA 0.359 4.864 4.340 0.275 0.000 0.277 480 R C -0.895 174.910 176.300 -0.825 0.000 0.987 480 R CA -1.153 54.601 56.100 -0.578 0.000 0.901 480 R CB 1.862 32.065 30.300 -0.162 0.000 1.207 480 R HN 0.874 nan 8.270 nan 0.000 0.463 481 M N 4.077 123.355 119.600 -0.537 0.000 2.245 481 M HA 0.150 4.795 4.480 0.275 0.000 0.344 481 M C -1.637 174.669 176.300 0.010 0.000 1.170 481 M CA -0.915 54.215 55.300 -0.283 0.000 1.135 481 M CB 0.471 32.860 32.600 -0.352 0.000 1.574 481 M HN 0.171 nan 8.290 nan 0.000 0.452 482 P HA 0.031 nan 4.420 nan 0.000 0.274 482 P C -0.634 176.518 177.300 -0.247 0.000 1.237 482 P CA -0.561 62.501 63.100 -0.063 0.000 0.793 482 P CB 0.592 32.263 31.700 -0.047 0.000 0.977 483 C N 3.672 122.507 119.300 -0.775 0.000 2.592 483 C HA 0.128 4.754 4.460 0.275 0.000 0.408 483 C C -1.902 172.918 174.990 -0.284 0.000 1.436 483 C CA -0.903 57.609 59.018 -0.842 0.000 1.595 483 C CB -1.718 25.551 27.740 -0.784 0.000 2.487 483 C HN 0.424 nan 8.230 nan 0.000 0.610 484 P HA 0.201 nan 4.420 nan 0.000 0.267 484 P C -2.317 174.944 177.300 -0.065 0.000 1.200 484 P CA -0.546 62.511 63.100 -0.073 0.000 0.772 484 P CB 0.141 31.820 31.700 -0.034 0.000 0.855 485 P HA 0.002 nan 4.420 nan 0.000 0.274 485 P C 0.132 177.420 177.300 -0.020 0.000 1.237 485 P CA 0.320 63.400 63.100 -0.033 0.000 0.793 485 P CB 0.580 32.265 31.700 -0.025 0.000 0.977 486 E N -3.059 117.136 120.200 -0.008 0.000 4.086 486 E HA -0.195 4.320 4.350 0.275 0.000 0.363 486 E C 0.202 176.810 176.600 0.014 0.000 0.616 486 E CA 0.835 57.238 56.400 0.006 0.000 1.293 486 E CB -2.287 27.415 29.700 0.002 0.000 1.747 486 E HN 0.582 nan 8.360 nan 0.000 0.405 487 C N 2.868 122.168 119.300 -0.000 0.000 2.295 487 C HA 0.516 5.141 4.460 0.275 0.000 0.331 487 C C -2.304 172.697 174.990 0.018 0.000 1.280 487 C CA -1.662 57.360 59.018 0.007 0.000 1.746 487 C CB 0.136 27.871 27.740 -0.010 0.000 2.328 487 C HN -0.025 nan 8.230 nan 0.000 0.521 488 P HA 0.185 nan 4.420 nan 0.000 0.271 488 P C 0.470 177.828 177.300 0.097 0.000 1.226 488 P CA 0.265 63.413 63.100 0.080 0.000 0.765 488 P CB 0.529 32.311 31.700 0.137 0.000 0.835 489 E N 1.504 121.754 120.200 0.083 0.000 2.086 489 E HA -0.247 4.268 4.350 0.275 0.000 0.200 489 E C 1.799 178.482 176.600 0.138 0.000 1.012 489 E CA 2.136 58.605 56.400 0.116 0.000 0.812 489 E CB -0.312 29.438 29.700 0.084 0.000 0.743 489 E HN 0.548 nan 8.360 nan 0.000 0.453 490 S N 1.025 116.808 115.700 0.137 0.000 2.387 490 S HA -0.214 4.421 4.470 0.275 0.000 0.230 490 S C 2.000 176.730 174.600 0.216 0.000 1.035 490 S CA 1.132 59.439 58.200 0.178 0.000 1.014 490 S CB -0.333 62.993 63.200 0.210 0.000 0.836 490 S HN 0.149 nan 8.310 nan 0.000 0.466 491 L N 1.392 122.738 121.223 0.205 0.000 2.131 491 L HA 0.032 4.537 4.340 0.275 0.000 0.206 491 L C 2.526 179.396 176.870 -0.000 0.000 1.087 491 L CA 1.719 56.613 54.840 0.090 0.000 0.767 491 L CB -0.686 41.367 42.059 -0.011 0.000 0.917 491 L HN 0.485 nan 8.230 nan 0.000 0.441 492 H N -1.146 117.883 119.070 -0.068 0.000 2.423 492 H HA -0.137 4.611 4.556 0.320 0.000 0.297 492 H C 1.254 176.484 175.328 -0.165 0.000 1.075 492 H CA 1.451 57.425 56.048 -0.123 0.000 1.342 492 H CB 0.341 30.069 29.762 -0.057 0.000 1.395 492 H HN 0.386 nan 8.280 nan 0.000 0.530 493 D N 0.791 121.092 120.400 -0.164 0.000 2.117 493 D HA -0.129 4.676 4.640 0.275 0.000 0.198 493 D C 2.360 178.480 176.300 -0.299 0.000 0.982 493 D CA 0.374 54.238 54.000 -0.226 0.000 0.828 493 D CB -0.214 40.531 40.800 -0.091 0.000 0.967 493 D HN 0.303 nan 8.370 nan 0.000 0.464 494 L N 0.507 121.572 121.223 -0.264 0.000 2.046 494 L HA -0.107 4.398 4.340 0.275 0.000 0.208 494 L C 2.322 178.933 176.870 -0.433 0.000 1.077 494 L CA 1.429 56.074 54.840 -0.326 0.000 0.747 494 L CB -0.400 41.512 42.059 -0.245 0.000 0.896 494 L HN -0.014 nan 8.230 nan 0.000 0.432 495 M N -2.275 116.983 119.600 -0.571 0.000 2.159 495 M HA -0.274 4.371 4.480 0.275 0.000 0.263 495 M C 2.344 177.868 176.300 -1.293 0.000 1.063 495 M CA 1.605 56.257 55.300 -1.079 0.000 1.110 495 M CB -0.636 31.232 32.600 -1.220 0.000 1.374 495 M HN 0.364 nan 8.290 nan 0.000 0.411 496 C N 0.159 118.989 119.300 -0.784 0.000 2.435 496 C HA -0.113 4.512 4.460 0.275 0.000 0.279 496 C C 2.640 177.444 174.990 -0.310 0.000 1.321 496 C CA 0.719 59.468 59.018 -0.449 0.000 1.752 496 C CB -1.027 26.502 27.740 -0.352 0.000 1.959 496 C HN 0.561 nan 8.230 nan 0.000 0.500 497 Q N -0.751 118.851 119.800 -0.331 0.000 2.119 497 Q HA -0.179 4.326 4.340 0.275 0.000 0.201 497 Q C 2.358 178.229 176.000 -0.215 0.000 0.972 497 Q CA 1.676 57.342 55.803 -0.227 0.000 0.847 497 Q CB -0.273 28.331 28.738 -0.222 0.000 0.903 497 Q HN 0.702 nan 8.270 nan 0.000 0.433 498 C N -0.411 118.677 119.300 -0.354 0.000 2.429 498 C HA -0.124 4.501 4.460 0.275 0.000 0.277 498 C C 1.648 176.530 174.990 -0.180 0.000 1.262 498 C CA 0.204 59.036 59.018 -0.310 0.000 1.733 498 C CB -0.825 26.613 27.740 -0.503 0.000 2.010 498 C HN 0.645 nan 8.230 nan 0.000 0.483 499 W N 1.386 122.438 121.300 -0.413 0.000 3.405 499 W HA 0.272 4.779 4.660 -0.255 0.000 0.300 499 W C 1.021 177.463 176.519 -0.127 0.000 1.286 499 W CA -0.590 56.324 57.345 -0.719 0.000 1.762 499 W CB -1.131 27.809 29.460 -0.867 0.000 1.087 499 W HN 0.336 nan 8.180 nan 0.000 0.703 500 R N 1.507 122.111 120.500 0.172 0.000 2.623 500 R HA -0.039 4.466 4.340 0.275 0.000 0.271 500 R C 1.781 178.262 176.300 0.301 0.000 1.043 500 R CA 0.161 56.366 56.100 0.176 0.000 1.083 500 R CB 0.818 31.158 30.300 0.067 0.000 0.974 500 R HN 0.033 nan 8.270 nan 0.000 0.436 501 K N 1.753 122.290 120.400 0.229 0.000 2.057 501 K HA -0.130 4.355 4.320 0.275 0.000 0.207 501 K C 0.193 176.864 176.600 0.119 0.000 1.049 501 K CA 1.303 57.703 56.287 0.188 0.000 0.931 501 K CB 0.236 32.806 32.500 0.117 0.000 0.714 501 K HN 0.350 nan 8.250 nan 0.000 0.440 502 E N 1.039 121.292 120.200 0.089 0.000 2.129 502 E HA 0.068 4.583 4.350 0.275 0.000 0.283 502 E C -2.064 174.571 176.600 0.059 0.000 1.080 502 E CA -2.430 54.001 56.400 0.052 0.000 0.867 502 E CB 1.510 31.227 29.700 0.028 0.000 1.056 502 E HN 0.084 nan 8.360 nan 0.000 0.404 503 P HA -0.183 nan 4.420 nan 0.000 0.216 503 P C 0.673 177.988 177.300 0.024 0.000 1.150 503 P CA 1.225 64.354 63.100 0.048 0.000 0.843 503 P CB 0.435 32.148 31.700 0.022 0.000 0.787 504 E N -0.258 119.947 120.200 0.008 0.000 2.274 504 E HA -0.144 4.371 4.350 0.275 0.000 0.194 504 E C 1.511 178.096 176.600 -0.024 0.000 0.996 504 E CA 0.892 57.286 56.400 -0.010 0.000 0.840 504 E CB -0.597 29.096 29.700 -0.012 0.000 0.772 504 E HN 0.527 nan 8.360 nan 0.000 0.491 505 E N 0.680 120.871 120.200 -0.014 0.000 2.478 505 E HA 0.034 4.549 4.350 0.275 0.000 0.194 505 E C 0.328 176.898 176.600 -0.050 0.000 1.045 505 E CA -0.103 56.277 56.400 -0.033 0.000 0.868 505 E CB 0.191 29.881 29.700 -0.017 0.000 0.885 505 E HN -0.005 nan 8.360 nan 0.000 0.505 506 R N 1.593 122.074 120.500 -0.031 0.000 2.441 506 R HA 0.166 4.671 4.340 0.275 0.000 0.284 506 R C -2.388 173.847 176.300 -0.109 0.000 1.070 506 R CA -1.684 54.383 56.100 -0.054 0.000 1.047 506 R CB 0.370 30.672 30.300 0.004 0.000 1.016 506 R HN -0.095 nan 8.270 nan 0.000 0.477 507 P HA 0.016 nan 4.420 nan 0.000 0.271 507 P C -0.682 176.516 177.300 -0.170 0.000 1.233 507 P CA -0.205 62.807 63.100 -0.146 0.000 0.789 507 P CB 0.614 32.280 31.700 -0.056 0.000 0.951 508 T N -2.053 112.448 114.554 -0.088 0.000 2.928 508 T HA 0.325 4.840 4.350 0.275 0.000 0.284 508 T C 0.786 175.443 174.700 -0.072 0.000 1.008 508 T CA -0.334 61.713 62.100 -0.089 0.000 1.057 508 T CB 0.154 69.031 68.868 0.016 0.000 1.018 508 T HN 0.053 nan 8.240 nan 0.000 0.493 509 F N 0.287 120.220 119.950 -0.029 0.000 2.202 509 F HA 0.016 4.715 4.527 0.287 0.000 0.301 509 F C 2.531 178.300 175.800 -0.053 0.000 1.082 509 F CA 1.404 59.339 58.000 -0.108 0.000 1.313 509 F CB -0.518 38.407 39.000 -0.124 0.000 1.024 509 F HN 0.830 nan 8.300 nan 0.000 0.495 510 E N -0.636 119.674 120.200 0.184 0.000 2.058 510 E HA -0.307 4.208 4.350 0.275 0.000 0.194 510 E C 2.227 178.908 176.600 0.134 0.000 0.997 510 E CA 1.546 58.028 56.400 0.137 0.000 0.801 510 E CB -0.430 29.344 29.700 0.123 0.000 0.746 510 E HN 0.479 nan 8.360 nan 0.000 0.450 511 Y N 1.186 121.507 120.300 0.035 0.000 2.089 511 Y HA -0.221 4.489 4.550 0.267 0.000 0.282 511 Y C 2.036 177.983 175.900 0.077 0.000 1.139 511 Y CA 1.804 59.927 58.100 0.038 0.000 1.123 511 Y CB -0.598 37.851 38.460 -0.019 0.000 0.980 511 Y HN 0.029 nan 8.280 nan 0.000 0.493 512 L N 0.415 121.568 121.223 -0.116 0.000 2.010 512 L HA -0.381 4.124 4.340 0.275 0.000 0.219 512 L C 2.791 179.629 176.870 -0.053 0.000 1.077 512 L CA 2.196 56.940 54.840 -0.159 0.000 0.773 512 L CB -0.862 41.106 42.059 -0.151 0.000 0.892 512 L HN 0.419 nan 8.230 nan 0.000 0.436 513 Q N -0.218 119.578 119.800 -0.008 0.000 2.002 513 Q HA -0.285 4.220 4.340 0.275 0.000 0.204 513 Q C 2.260 178.272 176.000 0.021 0.000 0.988 513 Q CA 2.194 58.018 55.803 0.035 0.000 0.843 513 Q CB -0.155 28.615 28.738 0.053 0.000 0.908 513 Q HN 0.537 nan 8.270 nan 0.000 0.420 514 A N 0.508 123.323 122.820 -0.008 0.000 1.892 514 A HA -0.233 4.252 4.320 0.275 0.000 0.218 514 A C 1.918 179.474 177.584 -0.047 0.000 1.188 514 A CA 1.638 53.668 52.037 -0.012 0.000 0.631 514 A CB -1.209 17.797 19.000 0.009 0.000 0.822 514 A HN 0.641 nan 8.150 nan 0.000 0.447 515 F N 0.405 120.176 119.950 -0.299 0.000 2.069 515 F HA -0.179 4.523 4.527 0.292 0.000 0.298 515 F C 1.972 177.748 175.800 -0.040 0.000 1.113 515 F CA 2.020 59.860 58.000 -0.267 0.000 1.214 515 F CB -0.294 38.370 39.000 -0.561 0.000 0.978 515 F HN 0.150 nan 8.300 nan 0.000 0.474 516 L N 0.126 121.396 121.223 0.079 0.000 2.083 516 L HA -0.219 4.286 4.340 0.275 0.000 0.209 516 L C 2.355 179.251 176.870 0.044 0.000 1.083 516 L CA 1.694 56.580 54.840 0.077 0.000 0.752 516 L CB -0.707 41.450 42.059 0.162 0.000 0.899 516 L HN 0.238 nan 8.230 nan 0.000 0.433 517 E N -0.496 119.718 120.200 0.024 0.000 2.106 517 E HA -0.213 4.302 4.350 0.275 0.000 0.192 517 E C 1.491 178.101 176.600 0.017 0.000 0.984 517 E CA 0.955 57.378 56.400 0.038 0.000 0.806 517 E CB -0.056 29.662 29.700 0.030 0.000 0.750 517 E HN 0.457 nan 8.360 nan 0.000 0.458 518 D N -0.326 120.033 120.400 -0.070 0.000 2.363 518 D HA -0.084 4.721 4.640 0.275 0.000 0.220 518 D C 1.329 177.519 176.300 -0.184 0.000 0.994 518 D CA 0.108 54.038 54.000 -0.116 0.000 0.890 518 D CB 0.133 40.833 40.800 -0.167 0.000 0.906 518 D HN 0.124 nan 8.370 nan 0.000 0.530 519 Y N 0.896 120.998 120.300 -0.330 0.000 2.029 519 Y HA -0.287 4.427 4.550 0.273 0.000 0.269 519 Y C 0.716 176.392 175.900 -0.373 0.000 1.201 519 Y CA 1.677 59.522 58.100 -0.425 0.000 1.115 519 Y CB -0.399 37.868 38.460 -0.322 0.000 0.945 519 Y HN -0.117 nan 8.280 nan 0.000 0.497 520 F N 1.068 120.994 119.950 -0.040 0.000 2.626 520 F HA 0.302 4.995 4.527 0.277 0.000 0.353 520 F C 0.184 175.930 175.800 -0.089 0.000 1.230 520 F CA 0.294 58.255 58.000 -0.065 0.000 1.298 520 F CB -0.004 39.014 39.000 0.029 0.000 1.670 520 F HN -0.176 nan 8.300 nan 0.000 0.633 521 T N 0.000 114.502 114.554 -0.087 0.000 3.816 521 T HA 0.000 4.515 4.350 0.275 0.000 0.228 521 T CA 0.000 62.060 62.100 -0.067 0.000 1.349 521 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 521 T HN 0.000 nan 8.240 nan 0.000 0.658