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 3ney_1_D DATA FIRST_RESID 279 DATA SEQUENCE FQGRKTLVLI GASGVGRSHI KNALLSQNPE KFVYPVPYTT RPPRKSEEDG DATA SEQUENCE KEYHFISTEE MTRNISANEF LEFGSYQGNM FGTKFETVHQ IHKQNKIAIL DATA SEQUENCE DIEPQTLKIV RTAELSPFIV FIAPTDQGTQ TEALQQLQKD SEAIRSQYAH DATA SEQUENCE YFDLSLVNNG VDETLKKLQE AFDQACSSPQ 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 279 F HA 0.000 nan 4.527 nan 0.000 0.279 279 F C 0.000 175.781 175.800 -0.032 0.000 0.967 279 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 279 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 280 Q N 1.152 121.026 119.800 0.123 0.000 2.402 280 Q HA 0.633 4.973 4.340 0.000 0.000 0.206 280 Q C 0.974 176.986 176.000 0.020 0.000 0.919 280 Q CA 1.070 56.905 55.803 0.053 0.000 0.923 280 Q CB 0.540 29.287 28.738 0.015 0.000 1.048 280 Q HN 0.862 nan 8.270 nan 0.000 0.515 281 G N -0.609 108.199 108.800 0.014 0.000 3.212 281 G HA2 0.502 4.462 3.960 0.000 0.000 0.188 281 G HA3 0.502 4.462 3.960 0.000 0.000 0.188 281 G C -0.640 174.195 174.900 -0.109 0.000 1.254 281 G CA -0.792 44.255 45.100 -0.089 0.000 0.957 281 G HN 0.195 nan 8.290 nan 0.000 0.596 282 R N 0.156 120.516 120.500 -0.234 0.000 2.698 282 R HA 0.154 4.494 4.340 0.000 0.000 0.266 282 R C 0.510 176.788 176.300 -0.036 0.000 1.026 282 R CA 0.222 56.233 56.100 -0.148 0.000 1.102 282 R CB 0.626 30.797 30.300 -0.215 0.000 0.978 282 R HN 0.541 nan 8.270 nan 0.000 0.436 283 K N 0.086 120.415 120.400 -0.118 0.000 2.360 283 K HA 0.133 4.453 4.320 0.000 0.000 0.196 283 K C -0.224 176.470 176.600 0.157 0.000 1.049 283 K CA 0.481 56.548 56.287 -0.368 0.000 1.049 283 K CB 0.863 32.715 32.500 -1.079 0.000 0.881 283 K HN 0.429 nan 8.250 nan 0.000 0.542 284 T N 1.145 115.900 114.554 0.334 0.000 3.071 284 T HA 0.267 4.617 4.350 0.000 0.000 0.311 284 T C -1.824 173.122 174.700 0.410 0.000 1.042 284 T CA -0.711 61.617 62.100 0.378 0.000 1.028 284 T CB 1.872 70.933 68.868 0.321 0.000 1.068 284 T HN -0.108 nan 8.240 nan 0.000 0.451 285 L N 4.819 126.218 121.223 0.293 0.000 2.265 285 L HA 0.698 5.038 4.340 0.000 0.000 0.289 285 L C -0.932 176.027 176.870 0.147 0.000 1.033 285 L CA -0.397 54.580 54.840 0.228 0.000 0.814 285 L CB 0.773 42.824 42.059 -0.013 0.000 1.203 285 L HN 0.477 nan 8.230 nan 0.000 0.423 286 V N 6.794 126.796 119.914 0.147 0.000 2.370 286 V HA 0.433 4.553 4.120 0.000 0.000 0.283 286 V C 0.010 176.111 176.094 0.012 0.000 1.023 286 V CA -0.575 61.766 62.300 0.068 0.000 0.857 286 V CB 1.477 33.339 31.823 0.066 0.000 0.985 286 V HN 0.566 nan 8.190 nan 0.000 0.443 287 L N 6.052 127.259 121.223 -0.027 0.000 2.296 287 L HA 0.616 4.956 4.340 0.000 0.000 0.286 287 L C -0.817 175.992 176.870 -0.103 0.000 1.023 287 L CA -0.503 54.287 54.840 -0.084 0.000 0.812 287 L CB 1.670 43.669 42.059 -0.101 0.000 1.223 287 L HN 0.379 nan 8.230 nan 0.000 0.421 288 I N 2.312 122.799 120.570 -0.137 0.000 2.465 288 I HA 0.803 4.973 4.170 0.000 0.000 0.291 288 I C 0.334 176.348 176.117 -0.172 0.000 1.014 288 I CA -0.295 60.946 61.300 -0.099 0.000 1.093 288 I CB 1.656 39.643 38.000 -0.023 0.000 1.267 288 I HN 0.711 nan 8.210 nan 0.000 0.431 289 G N 3.414 112.134 108.800 -0.134 0.000 2.547 289 G HA2 0.638 4.598 3.960 0.000 0.000 0.291 289 G HA3 0.638 4.598 3.960 0.000 0.000 0.291 289 G C -1.432 173.418 174.900 -0.084 0.000 1.471 289 G CA -0.455 44.518 45.100 -0.211 0.000 0.798 289 G HN 0.725 nan 8.290 nan 0.000 0.504 290 A N 0.213 123.002 122.820 -0.051 0.000 2.386 290 A HA 0.698 5.018 4.320 0.000 0.000 0.248 290 A C 1.062 178.599 177.584 -0.078 0.000 1.082 290 A CA 0.641 52.662 52.037 -0.027 0.000 0.789 290 A CB 0.625 19.633 19.000 0.014 0.000 1.025 290 A HN 1.857 nan 8.150 nan 0.000 0.490 291 S N 0.138 115.794 115.700 -0.073 0.000 2.562 291 S HA 0.430 4.900 4.470 0.000 0.000 0.281 291 S C 1.367 175.914 174.600 -0.088 0.000 1.333 291 S CA 0.952 59.095 58.200 -0.096 0.000 1.052 291 S CB 0.018 63.164 63.200 -0.090 0.000 0.884 291 S HN 2.460 nan 8.310 nan 0.000 0.506 292 G N 2.616 111.350 108.800 -0.110 0.000 2.176 292 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 292 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 292 G C 0.660 175.502 174.900 -0.097 0.000 0.979 292 G CA 0.282 45.325 45.100 -0.096 0.000 0.641 292 G HN 1.076 nan 8.290 nan 0.000 0.530 293 V N 0.188 120.028 119.914 -0.122 0.000 3.235 293 V HA 0.475 4.595 4.120 0.000 0.000 0.259 293 V C 2.035 178.054 176.094 -0.124 0.000 1.133 293 V CA 2.753 64.977 62.300 -0.127 0.000 1.128 293 V CB -0.010 31.708 31.823 -0.175 0.000 0.757 293 V HN 2.162 nan 8.190 nan 0.000 0.469 294 G N 0.177 108.888 108.800 -0.148 0.000 2.154 294 G HA2 -0.280 3.680 3.960 0.000 0.000 0.186 294 G HA3 -0.280 3.680 3.960 0.000 0.000 0.186 294 G C 0.918 175.719 174.900 -0.164 0.000 1.000 294 G CA 0.509 45.529 45.100 -0.133 0.000 0.664 294 G HN 0.441 nan 8.290 nan 0.000 0.513 295 R N 0.734 121.115 120.500 -0.198 0.000 2.105 295 R HA -0.037 4.303 4.340 0.000 0.000 0.239 295 R C 2.676 178.850 176.300 -0.209 0.000 1.135 295 R CA 2.443 58.426 56.100 -0.195 0.000 0.967 295 R CB -0.394 29.789 30.300 -0.196 0.000 0.861 295 R HN 0.423 nan 8.270 nan 0.000 0.442 296 S N -0.463 115.078 115.700 -0.266 0.000 2.368 296 S HA -0.140 4.330 4.470 0.000 0.000 0.224 296 S C 1.738 176.200 174.600 -0.230 0.000 1.029 296 S CA 0.939 58.963 58.200 -0.294 0.000 0.988 296 S CB -0.260 62.734 63.200 -0.342 0.000 0.838 296 S HN 0.506 nan 8.310 nan 0.000 0.462 297 H N 1.405 120.380 119.070 -0.159 0.000 2.352 297 H HA -0.024 4.532 4.556 0.000 0.000 0.299 297 H C 2.190 177.425 175.328 -0.154 0.000 1.097 297 H CA 1.539 57.501 56.048 -0.142 0.000 1.311 297 H CB -0.548 29.145 29.762 -0.114 0.000 1.377 297 H HN 0.363 nan 8.280 nan 0.000 0.504 298 I N 1.133 121.680 120.570 -0.038 0.000 2.127 298 I HA -0.256 3.914 4.170 0.000 0.000 0.241 298 I C 2.537 178.556 176.117 -0.162 0.000 1.075 298 I CA 1.174 62.414 61.300 -0.101 0.000 1.334 298 I CB -0.917 37.010 38.000 -0.122 0.000 1.040 298 I HN 0.236 nan 8.210 nan 0.000 0.405 299 K N 1.190 121.470 120.400 -0.200 0.000 2.063 299 K HA -0.221 4.099 4.320 0.000 0.000 0.208 299 K C 1.759 178.213 176.600 -0.244 0.000 1.048 299 K CA 1.781 57.913 56.287 -0.258 0.000 0.928 299 K CB -0.100 32.208 32.500 -0.320 0.000 0.713 299 K HN 0.263 nan 8.250 nan 0.000 0.442 300 N N 0.805 119.384 118.700 -0.202 0.000 2.223 300 N HA -0.119 4.622 4.740 0.000 0.000 0.185 300 N C 1.629 177.070 175.510 -0.114 0.000 1.016 300 N CA 1.367 54.324 53.050 -0.154 0.000 0.863 300 N CB -0.328 38.095 38.487 -0.107 0.000 0.983 300 N HN 0.362 nan 8.380 nan 0.000 0.429 301 A N 0.697 123.452 122.820 -0.108 0.000 1.970 301 A HA 0.059 4.379 4.320 0.000 0.000 0.216 301 A C 2.328 179.847 177.584 -0.109 0.000 1.170 301 A CA 0.514 52.495 52.037 -0.093 0.000 0.645 301 A CB -0.488 18.461 19.000 -0.084 0.000 0.816 301 A HN 0.164 nan 8.150 nan 0.000 0.447 302 L N -0.523 120.591 121.223 -0.182 0.000 1.994 302 L HA -0.194 4.146 4.340 0.000 0.000 0.208 302 L C 2.561 179.357 176.870 -0.123 0.000 1.071 302 L CA 1.254 55.937 54.840 -0.262 0.000 0.745 302 L CB -0.608 41.093 42.059 -0.597 0.000 0.892 302 L HN 0.368 nan 8.230 nan 0.000 0.431 303 L N -1.051 120.107 121.223 -0.108 0.000 2.012 303 L HA -0.260 4.080 4.340 0.000 0.000 0.210 303 L C 2.832 179.716 176.870 0.022 0.000 1.073 303 L CA 1.587 56.428 54.840 0.002 0.000 0.748 303 L CB -0.606 41.436 42.059 -0.028 0.000 0.891 303 L HN 0.264 nan 8.230 nan 0.000 0.431 304 S N -1.069 114.621 115.700 -0.016 0.000 2.387 304 S HA -0.222 4.248 4.470 0.000 0.000 0.226 304 S C 1.985 176.591 174.600 0.009 0.000 1.026 304 S CA 1.234 59.429 58.200 -0.008 0.000 0.972 304 S CB -0.077 63.106 63.200 -0.028 0.000 0.814 304 S HN 0.426 nan 8.310 nan 0.000 0.477 305 Q N 0.404 120.210 119.800 0.010 0.000 2.123 305 Q HA 0.041 4.381 4.340 0.000 0.000 0.199 305 Q C -0.103 175.936 176.000 0.064 0.000 0.966 305 Q CA 1.028 56.846 55.803 0.026 0.000 0.845 305 Q CB 0.021 28.768 28.738 0.015 0.000 0.907 305 Q HN 0.607 nan 8.270 nan 0.000 0.439 306 N N 0.696 119.467 118.700 0.119 0.000 2.723 306 N HA 0.169 4.909 4.740 0.000 0.000 0.290 306 N C -2.363 173.243 175.510 0.159 0.000 1.882 306 N CA -0.978 52.168 53.050 0.160 0.000 0.851 306 N CB 1.514 40.175 38.487 0.290 0.000 1.234 306 N HN 0.177 nan 8.380 nan 0.000 0.491 307 P HA -0.054 nan 4.420 nan 0.000 0.233 307 P C 0.617 177.952 177.300 0.059 0.000 1.167 307 P CA 0.981 64.130 63.100 0.082 0.000 0.770 307 P CB 0.416 32.145 31.700 0.049 0.000 0.837 308 E N -0.563 119.657 120.200 0.033 0.000 2.474 308 E HA 0.040 4.390 4.350 0.000 0.000 0.194 308 E C 1.796 178.374 176.600 -0.038 0.000 1.041 308 E CA 0.227 56.629 56.400 0.003 0.000 0.874 308 E CB -0.082 29.615 29.700 -0.005 0.000 0.914 308 E HN 0.445 nan 8.360 nan 0.000 0.498 309 K N -0.901 119.449 120.400 -0.083 0.000 2.350 309 K HA 0.190 4.510 4.320 0.000 0.000 0.196 309 K C -0.434 175.926 176.600 -0.399 0.000 1.084 309 K CA 0.284 56.400 56.287 -0.285 0.000 0.967 309 K CB 0.469 32.693 32.500 -0.461 0.000 0.950 309 K HN 0.127 nan 8.250 nan 0.000 0.512 310 F N 0.947 120.913 119.950 0.026 0.000 2.495 310 F HA 0.393 4.920 4.527 0.000 0.000 0.327 310 F C -0.579 175.243 175.800 0.036 0.000 1.103 310 F CA -0.958 57.054 58.000 0.020 0.000 0.949 310 F CB 2.040 41.026 39.000 -0.023 0.000 1.142 310 F HN -0.369 nan 8.300 nan 0.000 0.457 311 V N 3.013 123.073 119.914 0.243 0.000 2.656 311 V HA 0.302 4.422 4.120 0.000 0.000 0.307 311 V C -1.384 174.819 176.094 0.183 0.000 1.051 311 V CA -1.122 61.277 62.300 0.166 0.000 0.893 311 V CB 1.976 33.860 31.823 0.101 0.000 0.999 311 V HN 0.568 nan 8.190 nan 0.000 0.426 312 Y N 7.004 127.311 120.300 0.011 0.000 2.341 312 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 312 Y C -2.129 173.750 175.900 -0.035 0.000 0.997 312 Y CA -2.833 55.251 58.100 -0.027 0.000 1.149 312 Y CB 1.703 40.126 38.460 -0.061 0.000 1.171 312 Y HN 0.465 nan 8.280 nan 0.000 0.494 313 P HA 0.069 nan 4.420 nan 0.000 0.276 313 P C -0.777 176.294 177.300 -0.381 0.000 1.253 313 P CA 0.019 62.931 63.100 -0.315 0.000 0.766 313 P CB 0.922 32.455 31.700 -0.279 0.000 0.845 314 V N 7.045 126.851 119.914 -0.179 0.000 2.485 314 V HA 0.085 4.205 4.120 0.000 0.000 0.287 314 V C -1.622 174.394 176.094 -0.130 0.000 1.022 314 V CA -1.010 61.157 62.300 -0.222 0.000 1.067 314 V CB -0.025 31.597 31.823 -0.335 0.000 0.967 314 V HN 0.572 nan 8.190 nan 0.000 0.479 315 P HA 0.247 nan 4.420 nan 0.000 0.274 315 P C -1.053 176.323 177.300 0.127 0.000 1.246 315 P CA -0.258 62.918 63.100 0.126 0.000 0.795 315 P CB 0.450 32.275 31.700 0.208 0.000 1.006 316 Y N -0.789 119.664 120.300 0.255 0.000 2.361 316 Y HA 0.557 5.107 4.550 0.000 0.000 0.332 316 Y C 1.183 177.093 175.900 0.016 0.000 1.101 316 Y CA 0.225 58.440 58.100 0.192 0.000 1.137 316 Y CB 1.835 40.472 38.460 0.296 0.000 1.207 316 Y HN 0.241 nan 8.280 nan 0.000 0.463 317 T N -0.361 114.146 114.554 -0.078 0.000 2.900 317 T HA 0.232 4.582 4.350 0.000 0.000 0.303 317 T C 0.522 175.071 174.700 -0.250 0.000 1.142 317 T CA -0.230 61.608 62.100 -0.438 0.000 1.007 317 T CB 1.114 69.381 68.868 -1.002 0.000 1.156 317 T HN 0.734 nan 8.240 nan 0.000 0.490 318 T N 0.337 114.707 114.554 -0.306 0.000 3.081 318 T HA 0.248 4.598 4.350 0.000 0.000 0.250 318 T C 0.929 175.558 174.700 -0.119 0.000 1.100 318 T CA -0.201 61.819 62.100 -0.134 0.000 1.038 318 T CB -0.113 68.689 68.868 -0.110 0.000 0.962 318 T HN 0.572 nan 8.240 nan 0.000 0.516 319 R N 2.807 123.166 120.500 -0.236 0.000 2.537 319 R HA 0.122 4.462 4.340 0.000 0.000 0.281 319 R C -2.633 173.694 176.300 0.045 0.000 0.988 319 R CA -1.221 54.824 56.100 -0.091 0.000 1.077 319 R CB 0.013 30.256 30.300 -0.093 0.000 0.932 319 R HN 0.167 nan 8.270 nan 0.000 0.409 320 P HA 0.115 nan 4.420 nan 0.000 0.271 320 P C -2.392 174.804 177.300 -0.174 0.000 1.220 320 P CA -1.117 61.945 63.100 -0.063 0.000 0.768 320 P CB 0.564 32.229 31.700 -0.059 0.000 0.848 321 P HA 0.191 nan 4.420 nan 0.000 0.274 321 P C -0.174 176.904 177.300 -0.369 0.000 1.237 321 P CA -0.160 62.446 63.100 -0.824 0.000 0.793 321 P CB 1.087 31.936 31.700 -1.417 0.000 0.977 322 R N 0.146 120.490 120.500 -0.260 0.000 2.541 322 R HA 0.386 4.726 4.340 0.000 0.000 0.263 322 R C 1.872 178.096 176.300 -0.127 0.000 1.112 322 R CA -0.432 55.588 56.100 -0.132 0.000 1.170 322 R CB -0.111 30.155 30.300 -0.056 0.000 1.167 322 R HN 0.379 nan 8.270 nan 0.000 0.582 323 K N 0.923 121.277 120.400 -0.077 0.000 2.063 323 K HA -0.189 4.131 4.320 0.000 0.000 0.208 323 K C 2.323 178.896 176.600 -0.044 0.000 1.048 323 K CA 2.407 58.660 56.287 -0.058 0.000 0.928 323 K CB -1.601 30.877 32.500 -0.036 0.000 0.713 323 K HN 0.788 nan 8.250 nan 0.000 0.442 324 S N 1.222 116.904 115.700 -0.029 0.000 2.400 324 S HA -0.073 4.397 4.470 0.000 0.000 0.232 324 S C 1.176 175.779 174.600 0.005 0.000 1.025 324 S CA 1.160 59.356 58.200 -0.006 0.000 0.993 324 S CB -0.073 63.133 63.200 0.010 0.000 0.808 324 S HN 0.776 nan 8.310 nan 0.000 0.478 325 E N 1.151 121.343 120.200 -0.013 0.000 2.259 325 E HA 0.497 4.847 4.350 0.000 0.000 0.281 325 E C -0.066 176.566 176.600 0.054 0.000 1.027 325 E CA -0.114 56.314 56.400 0.046 0.000 0.838 325 E CB 0.874 30.614 29.700 0.068 0.000 1.066 325 E HN 0.489 nan 8.360 nan 0.000 0.401 326 E N 2.900 123.166 120.200 0.109 0.000 2.229 326 E HA 0.082 4.432 4.350 0.000 0.000 0.283 326 E C -0.568 176.148 176.600 0.192 0.000 1.030 326 E CA -0.718 55.745 56.400 0.105 0.000 0.836 326 E CB 0.810 30.550 29.700 0.066 0.000 1.068 326 E HN 0.522 nan 8.360 nan 0.000 0.401 327 D N 1.281 121.801 120.400 0.200 0.000 2.417 327 D HA 0.398 5.038 4.640 0.000 0.000 0.250 327 D C 1.331 177.686 176.300 0.091 0.000 1.166 327 D CA 1.940 56.098 54.000 0.263 0.000 0.881 327 D CB 0.380 41.330 40.800 0.250 0.000 1.164 327 D HN 0.832 nan 8.370 nan 0.000 0.467 328 G N 2.087 110.836 108.800 -0.086 0.000 2.213 328 G HA2 -0.328 3.632 3.960 0.000 0.000 0.226 328 G HA3 -0.328 3.632 3.960 0.000 0.000 0.226 328 G C 1.111 175.861 174.900 -0.250 0.000 0.992 328 G CA 0.570 45.501 45.100 -0.281 0.000 0.632 328 G HN 0.609 nan 8.290 nan 0.000 0.511 329 K N 0.340 120.667 120.400 -0.123 0.000 2.019 329 K HA 0.252 4.572 4.320 0.000 0.000 0.209 329 K C 2.153 178.659 176.600 -0.157 0.000 1.032 329 K CA 1.804 58.038 56.287 -0.089 0.000 0.947 329 K CB -0.450 32.045 32.500 -0.009 0.000 0.757 329 K HN 0.509 nan 8.250 nan 0.000 0.444 330 E N -2.367 117.744 120.200 -0.149 0.000 2.307 330 E HA 0.133 4.483 4.350 0.000 0.000 0.195 330 E C -0.667 175.488 176.600 -0.742 0.000 0.975 330 E CA 0.173 56.375 56.400 -0.331 0.000 0.878 330 E CB 0.464 30.064 29.700 -0.165 0.000 0.845 330 E HN 0.439 nan 8.360 nan 0.000 0.488 331 Y N -1.026 119.047 120.300 -0.378 0.000 2.597 331 Y HA 0.317 4.867 4.550 0.000 0.000 0.340 331 Y C -0.661 174.733 175.900 -0.843 0.000 1.097 331 Y CA -1.143 56.560 58.100 -0.660 0.000 1.037 331 Y CB 1.358 39.245 38.460 -0.956 0.000 1.305 331 Y HN -0.038 nan 8.280 nan 0.000 0.463 332 H N 2.080 120.840 119.070 -0.517 0.000 2.552 332 H HA 0.301 4.857 4.556 0.000 0.000 0.311 332 H C -1.279 173.799 175.328 -0.415 0.000 1.071 332 H CA -0.500 55.245 56.048 -0.506 0.000 1.307 332 H CB 0.618 29.786 29.762 -0.990 0.000 1.416 332 H HN 0.395 nan 8.280 nan 0.000 0.464 333 F N 4.458 124.459 119.950 0.085 0.000 2.411 333 F HA 0.274 4.801 4.527 0.000 0.000 0.355 333 F C 1.032 176.883 175.800 0.085 0.000 1.117 333 F CA -0.571 57.459 58.000 0.051 0.000 1.139 333 F CB 0.570 39.582 39.000 0.020 0.000 1.120 333 F HN 0.382 nan 8.300 nan 0.000 0.493 334 I N -0.820 119.884 120.570 0.224 0.000 3.206 334 I HA 0.729 4.899 4.170 0.000 0.000 0.313 334 I C -0.247 175.938 176.117 0.112 0.000 1.103 334 I CA -1.135 60.274 61.300 0.181 0.000 0.985 334 I CB 2.031 40.163 38.000 0.220 0.000 1.240 334 I HN 0.452 nan 8.210 nan 0.000 0.464 335 S N 0.739 116.488 115.700 0.081 0.000 2.632 335 S HA 0.214 4.684 4.470 0.000 0.000 0.267 335 S C 0.797 175.415 174.600 0.030 0.000 1.276 335 S CA -0.085 58.142 58.200 0.046 0.000 0.998 335 S CB 1.201 64.422 63.200 0.035 0.000 0.953 335 S HN 0.726 nan 8.310 nan 0.000 0.547 336 T N 1.561 116.121 114.554 0.010 0.000 2.929 336 T HA -0.051 4.299 4.350 0.000 0.000 0.271 336 T C 1.319 176.019 174.700 0.001 0.000 1.085 336 T CA 1.837 63.935 62.100 -0.002 0.000 1.125 336 T CB -0.401 68.463 68.868 -0.007 0.000 0.874 336 T HN 0.758 nan 8.240 nan 0.000 0.494 337 E N 0.889 121.093 120.200 0.007 0.000 2.060 337 E HA 0.000 4.350 4.350 0.000 0.000 0.189 337 E C 2.203 178.806 176.600 0.004 0.000 0.974 337 E CA 0.604 57.006 56.400 0.004 0.000 0.808 337 E CB -0.076 29.627 29.700 0.005 0.000 0.768 337 E HN 0.484 nan 8.360 nan 0.000 0.453 338 E N 0.338 120.547 120.200 0.015 0.000 2.077 338 E HA -0.241 4.109 4.350 0.000 0.000 0.193 338 E C 1.994 178.606 176.600 0.019 0.000 0.989 338 E CA 1.173 57.582 56.400 0.014 0.000 0.800 338 E CB -0.008 29.711 29.700 0.032 0.000 0.746 338 E HN 0.115 nan 8.360 nan 0.000 0.452 339 M N 0.360 119.985 119.600 0.041 0.000 2.108 339 M HA -0.158 4.322 4.480 0.000 0.000 0.261 339 M C 2.052 178.364 176.300 0.020 0.000 1.066 339 M CA 1.954 57.291 55.300 0.063 0.000 1.107 339 M CB -0.447 32.161 32.600 0.013 0.000 1.356 339 M HN -0.011 nan 8.290 nan 0.000 0.406 340 T N 0.397 114.942 114.554 -0.016 0.000 2.821 340 T HA -0.075 4.275 4.350 0.000 0.000 0.267 340 T C 1.860 176.539 174.700 -0.036 0.000 1.046 340 T CA 1.455 63.531 62.100 -0.040 0.000 1.139 340 T CB -0.244 68.608 68.868 -0.027 0.000 0.871 340 T HN 0.451 nan 8.240 nan 0.000 0.454 341 R N 1.212 121.698 120.500 -0.024 0.000 2.073 341 R HA -0.036 4.304 4.340 0.000 0.000 0.234 341 R C 2.418 178.688 176.300 -0.051 0.000 1.134 341 R CA 1.316 57.397 56.100 -0.033 0.000 0.952 341 R CB -0.346 29.936 30.300 -0.030 0.000 0.850 341 R HN 0.337 nan 8.270 nan 0.000 0.433 342 N N 1.071 119.740 118.700 -0.052 0.000 2.069 342 N HA -0.150 4.590 4.740 0.000 0.000 0.191 342 N C 1.947 177.418 175.510 -0.064 0.000 1.031 342 N CA 1.298 54.272 53.050 -0.127 0.000 0.852 342 N CB -0.332 38.040 38.487 -0.192 0.000 1.018 342 N HN 0.186 nan 8.380 nan 0.000 0.423 343 I N 1.019 121.612 120.570 0.038 0.000 2.118 343 I HA -0.298 3.872 4.170 0.000 0.000 0.241 343 I C 2.324 178.390 176.117 -0.085 0.000 1.070 343 I CA 1.592 62.826 61.300 -0.110 0.000 1.327 343 I CB -0.362 37.369 38.000 -0.448 0.000 1.034 343 I HN 0.209 nan 8.210 nan 0.000 0.405 344 S N 0.830 116.492 115.700 -0.063 0.000 2.461 344 S HA 0.064 4.534 4.470 0.000 0.000 0.228 344 S C 1.881 176.473 174.600 -0.014 0.000 1.005 344 S CA 0.489 58.674 58.200 -0.026 0.000 0.942 344 S CB -0.244 62.943 63.200 -0.021 0.000 0.776 344 S HN 0.359 nan 8.310 nan 0.000 0.514 345 A N 1.711 124.512 122.820 -0.032 0.000 2.261 345 A HA 0.240 4.560 4.320 0.000 0.000 0.208 345 A C 0.834 178.408 177.584 -0.017 0.000 1.223 345 A CA 0.005 52.021 52.037 -0.035 0.000 0.833 345 A CB -0.775 18.188 19.000 -0.063 0.000 0.830 345 A HN 0.522 nan 8.150 nan 0.000 0.483 346 N N -0.176 118.539 118.700 0.024 0.000 2.725 346 N HA -0.164 4.576 4.740 0.000 0.000 0.249 346 N C 0.376 175.974 175.510 0.146 0.000 1.103 346 N CA 1.248 54.362 53.050 0.107 0.000 0.707 346 N CB -1.101 37.437 38.487 0.086 0.000 1.043 346 N HN 0.808 nan 8.380 nan 0.000 0.553 347 E N -1.096 119.101 120.200 -0.005 0.000 2.478 347 E HA 0.019 4.369 4.350 0.000 0.000 0.194 347 E C -0.179 176.282 176.600 -0.232 0.000 1.045 347 E CA 0.414 56.735 56.400 -0.132 0.000 0.868 347 E CB 0.145 29.596 29.700 -0.416 0.000 0.885 347 E HN 0.243 nan 8.360 nan 0.000 0.505 348 F N 0.820 120.815 119.950 0.075 0.000 2.411 348 F HA 0.133 4.660 4.527 0.000 0.000 0.352 348 F C 0.961 176.551 175.800 -0.350 0.000 1.123 348 F CA -0.767 57.177 58.000 -0.093 0.000 1.044 348 F CB 1.263 40.282 39.000 0.032 0.000 1.135 348 F HN -0.141 nan 8.300 nan 0.000 0.461 349 L N 1.662 122.399 121.223 -0.809 0.000 2.042 349 L HA -0.032 4.308 4.340 0.000 0.000 0.210 349 L C 0.426 177.153 176.870 -0.238 0.000 1.076 349 L CA 1.988 56.230 54.840 -0.997 0.000 0.749 349 L CB -0.129 41.438 42.059 -0.820 0.000 0.893 349 L HN 0.680 nan 8.230 nan 0.000 0.432 350 E N -1.507 118.664 120.200 -0.048 0.000 2.335 350 E HA 0.429 4.779 4.350 0.000 0.000 0.280 350 E C -1.557 175.090 176.600 0.078 0.000 0.918 350 E CA -0.716 55.669 56.400 -0.025 0.000 0.765 350 E CB 1.370 31.018 29.700 -0.087 0.000 1.218 350 E HN 0.086 nan 8.360 nan 0.000 0.425 351 F N 0.906 120.784 119.950 -0.119 0.000 2.686 351 F HA 0.930 5.457 4.527 0.000 0.000 0.311 351 F C -0.478 175.264 175.800 -0.098 0.000 1.128 351 F CA -0.285 57.587 58.000 -0.213 0.000 0.946 351 F CB 1.602 40.339 39.000 -0.439 0.000 1.336 351 F HN 0.575 nan 8.300 nan 0.000 0.457 352 G N 0.289 109.138 108.800 0.081 0.000 2.356 352 G HA2 0.498 4.458 3.960 0.000 0.000 0.294 352 G HA3 0.498 4.458 3.960 0.000 0.000 0.294 352 G C -2.180 172.837 174.900 0.196 0.000 1.423 352 G CA -0.928 44.196 45.100 0.040 0.000 0.806 352 G HN 0.774 nan 8.290 nan 0.000 0.527 353 S N -0.831 114.974 115.700 0.175 0.000 2.549 353 S HA 0.734 5.204 4.470 0.000 0.000 0.297 353 S C -1.540 173.234 174.600 0.290 0.000 1.115 353 S CA -0.393 57.948 58.200 0.235 0.000 1.059 353 S CB 1.533 64.819 63.200 0.143 0.000 1.046 353 S HN 0.821 nan 8.310 nan 0.000 0.506 354 Y N 1.796 122.222 120.300 0.211 0.000 2.330 354 Y HA 0.273 4.823 4.550 0.000 0.000 0.324 354 Y C -0.320 175.664 175.900 0.140 0.000 1.093 354 Y CA -0.704 57.445 58.100 0.082 0.000 1.103 354 Y CB 0.556 38.924 38.460 -0.153 0.000 1.183 354 Y HN 0.854 nan 8.280 nan 0.000 0.433 355 Q N 4.689 124.261 119.800 -0.379 0.000 2.453 355 Q HA -0.253 4.087 4.340 0.000 0.000 0.294 355 Q C 1.068 177.002 176.000 -0.109 0.000 1.295 355 Q CA 1.329 56.925 55.803 -0.344 0.000 0.853 355 Q CB -1.597 26.803 28.738 -0.563 0.000 1.193 355 Q HN 1.541 nan 8.270 nan 0.000 0.461 356 G N -1.269 107.515 108.800 -0.026 0.000 2.241 356 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 356 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 356 G C 0.064 174.985 174.900 0.034 0.000 0.998 356 G CA 0.201 45.304 45.100 0.005 0.000 0.621 356 G HN 0.378 nan 8.290 nan 0.000 0.519 357 N N 0.260 119.013 118.700 0.088 0.000 2.443 357 N HA 0.660 5.400 4.740 0.000 0.000 0.293 357 N C -0.084 175.468 175.510 0.071 0.000 1.159 357 N CA -0.457 52.609 53.050 0.025 0.000 0.904 357 N CB 0.945 39.394 38.487 -0.065 0.000 1.214 357 N HN 0.054 nan 8.380 nan 0.000 0.513 358 M N 1.378 120.907 119.600 -0.118 0.000 2.264 358 M HA 0.438 4.918 4.480 0.000 0.000 0.352 358 M C -1.060 175.049 176.300 -0.319 0.000 1.173 358 M CA -0.243 55.025 55.300 -0.054 0.000 1.075 358 M CB 0.199 32.762 32.600 -0.062 0.000 1.621 358 M HN 0.428 nan 8.290 nan 0.000 0.457 359 F N 0.193 120.133 119.950 -0.016 0.000 2.576 359 F HA 0.778 5.305 4.527 0.000 0.000 0.313 359 F C 0.525 176.258 175.800 -0.110 0.000 1.078 359 F CA -0.657 57.331 58.000 -0.020 0.000 0.921 359 F CB 2.560 41.578 39.000 0.031 0.000 1.232 359 F HN 0.592 nan 8.300 nan 0.000 0.459 360 G N 0.310 109.129 108.800 0.032 0.000 2.720 360 G HA2 0.542 4.502 3.960 0.000 0.000 0.295 360 G HA3 0.542 4.502 3.960 0.000 0.000 0.295 360 G C -1.860 173.193 174.900 0.256 0.000 1.437 360 G CA -0.741 44.256 45.100 -0.172 0.000 0.886 360 G HN 0.456 nan 8.290 nan 0.000 0.509 361 T N 1.764 116.484 114.554 0.276 0.000 2.770 361 T HA 0.394 4.744 4.350 0.000 0.000 0.283 361 T C 0.124 174.968 174.700 0.239 0.000 0.988 361 T CA -0.421 61.821 62.100 0.236 0.000 0.957 361 T CB 1.124 69.992 68.868 0.001 0.000 0.930 361 T HN 0.348 nan 8.240 nan 0.000 0.443 362 K N 2.649 123.127 120.400 0.131 0.000 2.249 362 K HA 0.254 4.574 4.320 0.000 0.000 0.280 362 K C 0.545 177.035 176.600 -0.183 0.000 1.033 362 K CA -0.412 55.767 56.287 -0.179 0.000 0.946 362 K CB 0.602 32.919 32.500 -0.305 0.000 1.005 362 K HN 0.450 nan 8.250 nan 0.000 0.469 363 F N 1.579 121.440 119.950 -0.148 0.000 2.087 363 F HA -0.279 4.248 4.527 0.000 0.000 0.299 363 F C 2.357 177.941 175.800 -0.361 0.000 1.100 363 F CA 1.718 59.566 58.000 -0.253 0.000 1.226 363 F CB -0.285 38.650 39.000 -0.108 0.000 0.983 363 F HN 0.671 nan 8.300 nan 0.000 0.479 364 E N -0.010 120.224 120.200 0.057 0.000 2.204 364 E HA -0.141 4.209 4.350 0.000 0.000 0.195 364 E C 1.930 178.542 176.600 0.020 0.000 0.990 364 E CA 1.812 58.262 56.400 0.084 0.000 0.821 364 E CB -0.529 29.201 29.700 0.050 0.000 0.750 364 E HN 0.335 nan 8.360 nan 0.000 0.477 365 T N -0.437 114.104 114.554 -0.022 0.000 2.777 365 T HA -0.086 4.264 4.350 0.000 0.000 0.266 365 T C 1.885 176.536 174.700 -0.082 0.000 1.040 365 T CA 1.320 63.416 62.100 -0.006 0.000 1.141 365 T CB -0.308 68.587 68.868 0.044 0.000 0.868 365 T HN 0.027 nan 8.240 nan 0.000 0.444 366 V N 1.618 121.421 119.914 -0.185 0.000 2.307 366 V HA -0.187 3.933 4.120 0.000 0.000 0.245 366 V C 2.489 178.415 176.094 -0.281 0.000 1.045 366 V CA 1.573 63.701 62.300 -0.288 0.000 1.024 366 V CB -0.748 30.886 31.823 -0.315 0.000 0.651 366 V HN 0.544 nan 8.190 nan 0.000 0.449 367 H N -0.263 118.804 119.070 -0.005 0.000 2.422 367 H HA -0.178 4.378 4.556 0.000 0.000 0.298 367 H C 2.325 177.689 175.328 0.061 0.000 1.098 367 H CA 1.910 57.998 56.048 0.067 0.000 1.315 367 H CB -0.251 29.567 29.762 0.094 0.000 1.382 367 H HN 0.409 nan 8.280 nan 0.000 0.523 368 Q N 0.936 120.814 119.800 0.131 0.000 2.167 368 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 368 Q C 2.312 178.366 176.000 0.090 0.000 0.970 368 Q CA 0.829 56.695 55.803 0.104 0.000 0.855 368 Q CB -0.367 28.415 28.738 0.074 0.000 0.911 368 Q HN 0.482 nan 8.270 nan 0.000 0.438 369 I N -0.851 119.739 120.570 0.033 0.000 2.233 369 I HA -0.260 3.910 4.170 0.000 0.000 0.243 369 I C 1.861 178.089 176.117 0.185 0.000 1.093 369 I CA 1.276 62.605 61.300 0.048 0.000 1.380 369 I CB -0.276 37.698 38.000 -0.044 0.000 1.067 369 I HN 0.336 nan 8.210 nan 0.000 0.413 370 H N 0.209 119.406 119.070 0.213 0.000 2.421 370 H HA -0.172 4.384 4.556 0.000 0.000 0.298 370 H C 2.193 177.699 175.328 0.297 0.000 1.087 370 H CA 0.956 57.189 56.048 0.309 0.000 1.330 370 H CB 0.070 29.962 29.762 0.217 0.000 1.388 370 H HN 0.211 nan 8.280 nan 0.000 0.526 371 K N 1.190 121.776 120.400 0.308 0.000 2.147 371 K HA -0.175 4.145 4.320 0.000 0.000 0.205 371 K C 1.378 178.064 176.600 0.143 0.000 1.049 371 K CA 1.383 57.789 56.287 0.199 0.000 0.936 371 K CB 0.141 32.726 32.500 0.141 0.000 0.722 371 K HN 0.395 nan 8.250 nan 0.000 0.446 372 Q N 0.148 120.029 119.800 0.136 0.000 2.322 372 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 372 Q C -0.638 175.388 176.000 0.043 0.000 0.923 372 Q CA 0.118 55.967 55.803 0.076 0.000 0.949 372 Q CB 0.127 28.905 28.738 0.067 0.000 1.039 372 Q HN 0.388 nan 8.270 nan 0.000 0.496 373 N N 0.433 119.177 118.700 0.073 0.000 2.735 373 N HA -0.191 4.550 4.740 0.000 0.000 0.248 373 N C -1.189 174.272 175.510 -0.083 0.000 1.083 373 N CA 0.708 53.648 53.050 -0.184 0.000 0.703 373 N CB -0.569 37.677 38.487 -0.401 0.000 1.005 373 N HN 0.192 nan 8.380 nan 0.000 0.550 374 K N 0.132 120.658 120.400 0.211 0.000 2.211 374 K HA 0.535 4.855 4.320 0.000 0.000 0.237 374 K C -0.045 176.797 176.600 0.403 0.000 1.002 374 K CA -0.945 55.460 56.287 0.196 0.000 0.885 374 K CB 1.469 34.034 32.500 0.108 0.000 1.136 374 K HN -0.075 nan 8.250 nan 0.000 0.448 375 I N 2.073 122.776 120.570 0.221 0.000 2.304 375 I HA 0.168 4.338 4.170 0.000 0.000 0.291 375 I C 0.341 176.619 176.117 0.270 0.000 1.018 375 I CA -0.567 60.895 61.300 0.269 0.000 1.260 375 I CB 0.490 38.504 38.000 0.023 0.000 1.390 375 I HN 0.636 nan 8.210 nan 0.000 0.475 376 A N 8.226 131.195 122.820 0.248 0.000 2.450 376 A HA 0.505 4.825 4.320 0.000 0.000 0.255 376 A C 0.111 177.803 177.584 0.180 0.000 1.096 376 A CA -0.190 51.920 52.037 0.122 0.000 0.778 376 A CB 0.011 18.966 19.000 -0.074 0.000 1.031 376 A HN 0.664 nan 8.150 nan 0.000 0.494 377 I N 3.324 123.995 120.570 0.168 0.000 2.321 377 I HA 0.268 4.438 4.170 0.000 0.000 0.291 377 I C -0.582 175.615 176.117 0.133 0.000 0.998 377 I CA -0.104 61.281 61.300 0.143 0.000 1.227 377 I CB 1.076 39.145 38.000 0.115 0.000 1.368 377 I HN 0.457 nan 8.210 nan 0.000 0.466 378 L N 5.791 127.064 121.223 0.083 0.000 2.316 378 L HA 0.399 4.739 4.340 0.000 0.000 0.280 378 L C -0.986 175.917 176.870 0.056 0.000 1.006 378 L CA -0.738 54.127 54.840 0.041 0.000 0.836 378 L CB 1.357 43.415 42.059 -0.003 0.000 1.221 378 L HN 0.476 nan 8.230 nan 0.000 0.418 379 D N 5.155 125.624 120.400 0.115 0.000 2.494 379 D HA 0.365 5.005 4.640 0.000 0.000 0.217 379 D C 0.129 176.420 176.300 -0.015 0.000 1.153 379 D CA 0.083 54.105 54.000 0.037 0.000 0.954 379 D CB 0.628 41.460 40.800 0.053 0.000 1.034 379 D HN 0.394 nan 8.370 nan 0.000 0.518 380 I N -2.579 117.959 120.570 -0.054 0.000 2.982 380 I HA 0.544 4.714 4.170 0.000 0.000 0.312 380 I C 0.230 176.277 176.117 -0.117 0.000 1.041 380 I CA -1.115 60.133 61.300 -0.086 0.000 1.053 380 I CB 1.693 39.638 38.000 -0.092 0.000 1.248 380 I HN -0.146 nan 8.210 nan 0.000 0.471 381 E N 2.303 122.420 120.200 -0.138 0.000 2.349 381 E HA 0.203 4.553 4.350 0.000 0.000 0.262 381 E C -1.892 174.564 176.600 -0.240 0.000 1.088 381 E CA -1.442 54.859 56.400 -0.165 0.000 0.899 381 E CB 0.674 30.283 29.700 -0.151 0.000 1.044 381 E HN 0.482 nan 8.360 nan 0.000 0.420 382 P HA -0.210 nan 4.420 nan 0.000 0.220 382 P C 1.160 178.029 177.300 -0.719 0.000 1.148 382 P CA 1.060 63.765 63.100 -0.659 0.000 0.803 382 P CB 0.165 31.267 31.700 -0.995 0.000 0.782 383 Q N -0.684 118.882 119.800 -0.389 0.000 2.369 383 Q HA -0.042 4.298 4.340 0.000 0.000 0.206 383 Q C 1.025 176.940 176.000 -0.143 0.000 0.963 383 Q CA 1.546 57.255 55.803 -0.156 0.000 0.894 383 Q CB -1.746 26.975 28.738 -0.028 0.000 0.965 383 Q HN 0.150 nan 8.270 nan 0.000 0.475 384 T N 1.799 116.243 114.554 -0.184 0.000 3.072 384 T HA 0.117 4.467 4.350 0.000 0.000 0.266 384 T C 1.867 176.473 174.700 -0.156 0.000 1.127 384 T CA 0.261 62.281 62.100 -0.133 0.000 1.107 384 T CB -0.097 68.696 68.868 -0.126 0.000 0.910 384 T HN 0.185 nan 8.240 nan 0.000 0.513 385 L N 0.778 121.819 121.223 -0.304 0.000 2.079 385 L HA -0.116 4.224 4.340 0.000 0.000 0.210 385 L C 2.424 179.090 176.870 -0.340 0.000 1.081 385 L CA 0.978 55.551 54.840 -0.445 0.000 0.752 385 L CB -0.478 41.014 42.059 -0.944 0.000 0.896 385 L HN 0.120 nan 8.230 nan 0.000 0.433 386 K N -0.038 120.225 120.400 -0.228 0.000 2.442 386 K HA -0.054 4.266 4.320 0.000 0.000 0.198 386 K C 1.674 178.345 176.600 0.118 0.000 1.044 386 K CA 1.225 57.557 56.287 0.075 0.000 0.948 386 K CB -0.045 32.528 32.500 0.123 0.000 0.762 386 K HN 0.437 nan 8.250 nan 0.000 0.472 387 I N -0.392 120.223 120.570 0.075 0.000 4.124 387 I HA -0.107 4.063 4.170 0.000 0.000 0.311 387 I C 1.639 177.845 176.117 0.148 0.000 1.259 387 I CA 0.121 61.497 61.300 0.126 0.000 1.315 387 I CB 0.558 38.637 38.000 0.132 0.000 1.223 387 I HN -0.188 nan 8.210 nan 0.000 0.441 388 V N -1.442 118.537 119.914 0.109 0.000 3.541 388 V HA 0.132 4.253 4.120 0.000 0.000 0.267 388 V C 1.379 177.555 176.094 0.138 0.000 1.213 388 V CA 0.249 62.626 62.300 0.128 0.000 1.149 388 V CB -0.780 31.093 31.823 0.085 0.000 0.822 388 V HN 0.213 nan 8.190 nan 0.000 0.462 389 R N 2.580 123.171 120.500 0.151 0.000 3.701 389 R HA 0.313 4.653 4.340 0.000 0.000 0.210 389 R C 0.116 176.497 176.300 0.134 0.000 1.598 389 R CA 0.562 56.760 56.100 0.164 0.000 1.427 389 R CB -0.428 30.013 30.300 0.236 0.000 1.339 389 R HN 0.784 nan 8.270 nan 0.000 0.720 390 T N -2.800 111.824 114.554 0.118 0.000 2.916 390 T HA 0.495 4.845 4.350 0.000 0.000 0.292 390 T C 1.037 175.777 174.700 0.067 0.000 1.064 390 T CA -0.494 61.661 62.100 0.092 0.000 1.011 390 T CB 1.938 70.864 68.868 0.097 0.000 1.152 390 T HN 0.160 nan 8.240 nan 0.000 0.510 391 A N 0.183 123.029 122.820 0.044 0.000 1.969 391 A HA 0.011 4.332 4.320 0.000 0.000 0.218 391 A C 2.148 179.730 177.584 -0.003 0.000 1.169 391 A CA 1.670 53.718 52.037 0.019 0.000 0.635 391 A CB -1.038 17.970 19.000 0.013 0.000 0.810 391 A HN 1.027 nan 8.150 nan 0.000 0.445 392 E N -0.064 120.144 120.200 0.014 0.000 2.085 392 E HA -0.192 4.158 4.350 0.000 0.000 0.194 392 E C 1.694 178.285 176.600 -0.015 0.000 0.994 392 E CA 1.420 57.823 56.400 0.005 0.000 0.801 392 E CB -0.168 29.560 29.700 0.047 0.000 0.743 392 E HN 0.644 nan 8.360 nan 0.000 0.453 393 L N 0.152 121.409 121.223 0.057 0.000 2.446 393 L HA 0.073 4.413 4.340 0.000 0.000 0.219 393 L C 0.796 177.667 176.870 0.002 0.000 1.116 393 L CA -0.063 54.834 54.840 0.095 0.000 0.844 393 L CB 0.147 42.331 42.059 0.209 0.000 0.970 393 L HN -0.094 nan 8.230 nan 0.000 0.457 394 S N 0.929 116.627 115.700 -0.004 0.000 3.229 394 S HA -0.097 4.373 4.470 0.000 0.000 0.319 394 S C -2.125 172.531 174.600 0.092 0.000 0.897 394 S CA -0.179 58.027 58.200 0.010 0.000 1.333 394 S CB -1.350 61.806 63.200 -0.074 0.000 0.914 394 S HN 0.275 nan 8.310 nan 0.000 0.498 395 P HA 0.333 nan 4.420 nan 0.000 0.274 395 P C -0.412 177.070 177.300 0.304 0.000 1.231 395 P CA -0.471 62.767 63.100 0.230 0.000 0.790 395 P CB 0.574 32.383 31.700 0.181 0.000 0.951 396 F N 3.336 123.434 119.950 0.247 0.000 2.361 396 F HA 0.432 4.959 4.527 0.000 0.000 0.364 396 F C -0.103 175.828 175.800 0.218 0.000 1.117 396 F CA -1.046 57.103 58.000 0.249 0.000 1.071 396 F CB 0.266 39.520 39.000 0.424 0.000 1.188 396 F HN 0.105 nan 8.300 nan 0.000 0.464 397 I N 7.442 127.895 120.570 -0.196 0.000 2.306 397 I HA 0.293 4.463 4.170 0.000 0.000 0.288 397 I C -0.922 175.059 176.117 -0.227 0.000 1.036 397 I CA -0.747 60.502 61.300 -0.086 0.000 1.221 397 I CB 1.009 39.059 38.000 0.084 0.000 1.385 397 I HN 0.179 nan 8.210 nan 0.000 0.472 398 V N 6.934 126.740 119.914 -0.179 0.000 2.417 398 V HA 0.306 4.426 4.120 0.000 0.000 0.291 398 V C -0.357 175.587 176.094 -0.249 0.000 1.024 398 V CA -0.701 61.484 62.300 -0.192 0.000 0.861 398 V CB 1.665 33.443 31.823 -0.074 0.000 0.985 398 V HN 0.422 nan 8.190 nan 0.000 0.436 399 F N 6.402 125.995 119.950 -0.595 0.000 2.404 399 F HA 0.622 5.149 4.527 0.000 0.000 0.345 399 F C -0.228 175.356 175.800 -0.360 0.000 1.110 399 F CA -0.853 56.704 58.000 -0.738 0.000 1.130 399 F CB 0.736 38.878 39.000 -1.430 0.000 1.129 399 F HN 0.260 nan 8.300 nan 0.000 0.500 400 I N 6.365 126.324 120.570 -1.019 0.000 2.362 400 I HA 0.494 4.664 4.170 0.000 0.000 0.289 400 I C -0.089 175.452 176.117 -0.960 0.000 0.994 400 I CA -0.562 60.308 61.300 -0.716 0.000 1.158 400 I CB 0.692 38.438 38.000 -0.424 0.000 1.315 400 I HN 0.725 nan 8.210 nan 0.000 0.451 401 A N 9.270 131.728 122.820 -0.603 0.000 2.356 401 A HA 0.942 5.262 4.320 0.000 0.000 0.323 401 A C -2.633 174.844 177.584 -0.178 0.000 1.119 401 A CA -1.562 50.249 52.037 -0.376 0.000 0.790 401 A CB 1.393 20.350 19.000 -0.071 0.000 1.273 401 A HN 0.444 nan 8.150 nan 0.000 0.452 402 P HA 0.168 nan 4.420 nan 0.000 0.274 402 P C 0.129 177.410 177.300 -0.032 0.000 1.231 402 P CA 0.079 63.142 63.100 -0.062 0.000 0.790 402 P CB 0.520 32.198 31.700 -0.036 0.000 0.951 403 T N 0.979 115.516 114.554 -0.028 0.000 2.940 403 T HA -0.006 4.344 4.350 0.000 0.000 0.309 403 T C -0.082 174.617 174.700 -0.002 0.000 1.056 403 T CA 0.146 62.238 62.100 -0.013 0.000 1.137 403 T CB -0.618 68.242 68.868 -0.014 0.000 0.976 403 T HN 0.302 nan 8.240 nan 0.000 0.547 404 D N 3.787 124.191 120.400 0.007 0.000 2.422 404 D HA 0.176 4.816 4.640 0.000 0.000 0.227 404 D C -0.090 176.215 176.300 0.008 0.000 1.190 404 D CA 0.045 54.052 54.000 0.012 0.000 0.905 404 D CB 0.333 41.145 40.800 0.019 0.000 1.034 404 D HN 0.501 nan 8.370 nan 0.000 0.507 405 Q N 2.047 121.850 119.800 0.005 0.000 2.230 405 Q HA 0.484 4.824 4.340 0.000 0.000 0.253 405 Q C 1.186 177.189 176.000 0.005 0.000 0.919 405 Q CA -0.701 55.104 55.803 0.003 0.000 0.908 405 Q CB 1.552 30.290 28.738 0.000 0.000 1.245 405 Q HN 0.584 nan 8.270 nan 0.000 0.437 406 G N 1.782 110.584 108.800 0.004 0.000 2.434 406 G HA2 -0.126 3.834 3.960 0.000 0.000 0.214 406 G HA3 -0.126 3.834 3.960 0.000 0.000 0.214 406 G C 0.233 175.136 174.900 0.004 0.000 1.202 406 G CA 0.490 45.593 45.100 0.005 0.000 0.788 406 G HN 0.590 nan 8.290 nan 0.000 0.539 407 T N 1.826 116.382 114.554 0.003 0.000 2.752 407 T HA 0.419 4.769 4.350 0.000 0.000 0.295 407 T C -0.333 174.368 174.700 0.002 0.000 0.923 407 T CA 0.236 62.337 62.100 0.002 0.000 1.112 407 T CB 1.020 69.889 68.868 0.001 0.000 0.884 407 T HN 0.247 nan 8.240 nan 0.000 0.525 408 Q N 2.430 122.231 119.800 0.003 0.000 2.333 408 Q HA 0.372 4.712 4.340 0.000 0.000 0.268 408 Q C 0.410 176.411 176.000 0.003 0.000 1.007 408 Q CA -0.811 54.994 55.803 0.003 0.000 0.810 408 Q CB 1.584 30.325 28.738 0.005 0.000 1.264 408 Q HN 0.788 nan 8.270 nan 0.000 0.452 409 T N -1.018 113.537 114.554 0.001 0.000 2.813 409 T HA 0.077 4.427 4.350 0.000 0.000 0.297 409 T C 1.076 175.778 174.700 0.002 0.000 1.036 409 T CA -0.609 61.491 62.100 0.001 0.000 1.044 409 T CB 0.885 69.753 68.868 -0.000 0.000 0.993 409 T HN 0.449 nan 8.240 nan 0.000 0.535 410 E N 0.950 121.152 120.200 0.002 0.000 2.153 410 E HA -0.116 4.234 4.350 0.000 0.000 0.194 410 E C 2.440 179.042 176.600 0.003 0.000 0.988 410 E CA 1.428 57.830 56.400 0.004 0.000 0.811 410 E CB -0.875 28.827 29.700 0.004 0.000 0.746 410 E HN 0.842 nan 8.360 nan 0.000 0.466 411 A N 1.357 124.178 122.820 0.001 0.000 1.877 411 A HA -0.170 4.150 4.320 0.000 0.000 0.216 411 A C 2.242 179.826 177.584 -0.001 0.000 1.186 411 A CA 1.286 53.323 52.037 -0.001 0.000 0.620 411 A CB -0.615 18.383 19.000 -0.003 0.000 0.822 411 A HN 0.245 nan 8.150 nan 0.000 0.443 412 L N 0.196 121.418 121.223 -0.001 0.000 2.046 412 L HA -0.216 4.124 4.340 0.000 0.000 0.208 412 L C 2.517 179.391 176.870 0.005 0.000 1.077 412 L CA 2.338 57.178 54.840 -0.000 0.000 0.747 412 L CB -0.850 41.209 42.059 -0.000 0.000 0.896 412 L HN 0.547 nan 8.230 nan 0.000 0.432 413 Q N -1.312 118.492 119.800 0.007 0.000 2.084 413 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 413 Q C 2.232 178.240 176.000 0.014 0.000 0.978 413 Q CA 1.681 57.491 55.803 0.011 0.000 0.844 413 Q CB -0.284 28.460 28.738 0.010 0.000 0.898 413 Q HN 0.499 nan 8.270 nan 0.000 0.426 414 Q N 1.066 120.873 119.800 0.011 0.000 2.079 414 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 414 Q C 1.886 177.896 176.000 0.016 0.000 0.974 414 Q CA 1.006 56.817 55.803 0.013 0.000 0.840 414 Q CB -0.293 28.451 28.738 0.009 0.000 0.898 414 Q HN 0.336 nan 8.270 nan 0.000 0.430 415 L N 0.436 121.665 121.223 0.010 0.000 2.042 415 L HA -0.207 4.133 4.340 0.000 0.000 0.210 415 L C 2.073 178.957 176.870 0.023 0.000 1.076 415 L CA 1.978 56.823 54.840 0.008 0.000 0.749 415 L CB -0.639 41.415 42.059 -0.008 0.000 0.893 415 L HN 0.308 nan 8.230 nan 0.000 0.432 416 Q N -0.946 118.869 119.800 0.025 0.000 2.096 416 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 416 Q C 2.364 178.396 176.000 0.054 0.000 0.982 416 Q CA 2.489 58.317 55.803 0.041 0.000 0.850 416 Q CB -0.076 28.682 28.738 0.033 0.000 0.901 416 Q HN 0.356 nan 8.270 nan 0.000 0.422 417 K N 0.423 120.848 120.400 0.042 0.000 2.026 417 K HA -0.145 4.175 4.320 0.000 0.000 0.208 417 K C 1.614 178.248 176.600 0.057 0.000 1.048 417 K CA 1.643 57.957 56.287 0.044 0.000 0.929 417 K CB -0.636 31.883 32.500 0.032 0.000 0.713 417 K HN 0.411 nan 8.250 nan 0.000 0.439 418 D N -0.206 120.227 120.400 0.054 0.000 2.144 418 D HA -0.084 4.556 4.640 0.000 0.000 0.199 418 D C 2.007 178.372 176.300 0.109 0.000 0.984 418 D CA 1.483 55.522 54.000 0.066 0.000 0.834 418 D CB -0.528 40.298 40.800 0.044 0.000 0.955 418 D HN 0.251 nan 8.370 nan 0.000 0.465 419 S N 0.116 115.892 115.700 0.126 0.000 2.368 419 S HA -0.194 4.276 4.470 0.000 0.000 0.224 419 S C 1.820 176.579 174.600 0.264 0.000 1.029 419 S CA 1.362 59.705 58.200 0.238 0.000 0.988 419 S CB -0.015 63.299 63.200 0.189 0.000 0.838 419 S HN 0.055 nan 8.310 nan 0.000 0.462 420 E N 1.362 121.660 120.200 0.162 0.000 2.153 420 E HA 0.034 4.384 4.350 0.000 0.000 0.194 420 E C 1.915 178.568 176.600 0.088 0.000 0.988 420 E CA 1.324 57.793 56.400 0.115 0.000 0.811 420 E CB -0.655 29.094 29.700 0.081 0.000 0.746 420 E HN 0.506 nan 8.360 nan 0.000 0.466 421 A N 0.519 123.395 122.820 0.094 0.000 1.883 421 A HA -0.168 4.152 4.320 0.000 0.000 0.217 421 A C 2.347 180.000 177.584 0.115 0.000 1.186 421 A CA 1.732 53.819 52.037 0.084 0.000 0.624 421 A CB -0.735 18.314 19.000 0.081 0.000 0.822 421 A HN 0.349 nan 8.150 nan 0.000 0.444 422 I N -1.377 119.293 120.570 0.167 0.000 2.163 422 I HA -0.220 3.951 4.170 0.000 0.000 0.240 422 I C 2.699 178.921 176.117 0.174 0.000 1.081 422 I CA 1.456 62.906 61.300 0.249 0.000 1.353 422 I CB -0.408 37.759 38.000 0.277 0.000 1.054 422 I HN 0.340 nan 8.210 nan 0.000 0.407 423 R N 0.604 121.087 120.500 -0.028 0.000 2.112 423 R HA -0.262 4.078 4.340 0.000 0.000 0.242 423 R C 2.482 178.726 176.300 -0.093 0.000 1.137 423 R CA 2.318 58.298 56.100 -0.199 0.000 0.944 423 R CB -0.452 29.729 30.300 -0.198 0.000 0.857 423 R HN 0.262 nan 8.270 nan 0.000 0.435 424 S N -0.272 115.407 115.700 -0.034 0.000 2.419 424 S HA -0.133 4.337 4.470 0.000 0.000 0.233 424 S C 1.729 176.280 174.600 -0.082 0.000 1.016 424 S CA 1.276 59.449 58.200 -0.045 0.000 0.974 424 S CB 0.061 63.252 63.200 -0.015 0.000 0.786 424 S HN 0.460 nan 8.310 nan 0.000 0.492 425 Q N -1.694 118.050 119.800 -0.093 0.000 2.339 425 Q HA 0.130 4.470 4.340 0.000 0.000 0.205 425 Q C 0.490 176.241 176.000 -0.415 0.000 0.925 425 Q CA 0.685 56.328 55.803 -0.267 0.000 0.898 425 Q CB 0.218 28.722 28.738 -0.390 0.000 1.013 425 Q HN 0.669 nan 8.270 nan 0.000 0.504 426 Y N -1.164 119.070 120.300 -0.110 0.000 2.584 426 Y HA 0.351 4.901 4.550 0.000 0.000 0.254 426 Y C 1.603 177.007 175.900 -0.828 0.000 1.177 426 Y CA -0.075 57.892 58.100 -0.222 0.000 1.216 426 Y CB 0.266 38.665 38.460 -0.101 0.000 1.172 426 Y HN 0.076 nan 8.280 nan 0.000 0.529 427 A N 0.439 122.878 122.820 -0.635 0.000 1.917 427 A HA -0.317 4.003 4.320 0.000 0.000 0.219 427 A C 1.855 179.045 177.584 -0.657 0.000 1.182 427 A CA 2.483 54.020 52.037 -0.832 0.000 0.633 427 A CB -1.132 17.685 19.000 -0.304 0.000 0.819 427 A HN 0.791 nan 8.150 nan 0.000 0.448 428 H N -4.063 114.742 119.070 -0.441 0.000 2.518 428 H HA -0.092 4.464 4.556 0.000 0.000 0.289 428 H C 1.565 176.662 175.328 -0.384 0.000 1.051 428 H CA 1.535 57.366 56.048 -0.362 0.000 1.280 428 H CB -0.495 29.059 29.762 -0.346 0.000 1.380 428 H HN 0.534 nan 8.280 nan 0.000 0.566 429 Y N 0.424 120.281 120.300 -0.738 0.000 2.373 429 Y HA 0.034 4.584 4.550 0.000 0.000 0.293 429 Y C 0.329 176.188 175.900 -0.067 0.000 1.129 429 Y CA -0.035 57.839 58.100 -0.377 0.000 1.226 429 Y CB 0.010 38.309 38.460 -0.268 0.000 1.000 429 Y HN 0.121 nan 8.280 nan 0.000 0.549 430 F N 1.290 121.250 119.950 0.017 0.000 2.467 430 F HA 0.087 4.614 4.527 0.000 0.000 0.362 430 F C 1.295 177.052 175.800 -0.072 0.000 1.090 430 F CA -1.264 56.724 58.000 -0.019 0.000 1.202 430 F CB 0.280 39.279 39.000 -0.001 0.000 1.113 430 F HN 0.090 nan 8.300 nan 0.000 0.541 431 D N 1.562 121.968 120.400 0.010 0.000 2.183 431 D HA -0.029 4.611 4.640 0.000 0.000 0.203 431 D C 0.268 176.506 176.300 -0.103 0.000 0.969 431 D CA 1.296 55.208 54.000 -0.147 0.000 0.842 431 D CB 0.437 40.902 40.800 -0.558 0.000 0.957 431 D HN 0.267 nan 8.370 nan 0.000 0.484 432 L N -0.391 120.771 121.223 -0.101 0.000 2.549 432 L HA 0.276 4.616 4.340 0.000 0.000 0.259 432 L C -1.579 175.314 176.870 0.038 0.000 0.934 432 L CA -0.362 54.481 54.840 0.005 0.000 0.865 432 L CB 2.506 44.576 42.059 0.018 0.000 1.352 432 L HN -0.409 nan 8.230 nan 0.000 0.410 433 S N 4.829 120.594 115.700 0.108 0.000 2.456 433 S HA 0.796 5.266 4.470 0.000 0.000 0.316 433 S C -0.734 173.917 174.600 0.084 0.000 1.089 433 S CA -0.455 57.827 58.200 0.137 0.000 1.101 433 S CB 0.856 64.206 63.200 0.250 0.000 0.995 433 S HN 0.538 nan 8.310 nan 0.000 0.468 434 L N 2.727 123.956 121.223 0.010 0.000 2.319 434 L HA 0.677 5.017 4.340 0.000 0.000 0.267 434 L C -0.600 176.237 176.870 -0.055 0.000 1.011 434 L CA -1.065 53.769 54.840 -0.009 0.000 0.818 434 L CB 1.808 43.851 42.059 -0.027 0.000 1.316 434 L HN 0.288 nan 8.230 nan 0.000 0.432 435 V N 1.194 121.088 119.914 -0.034 0.000 2.532 435 V HA 0.196 4.316 4.120 0.000 0.000 0.295 435 V C 0.027 176.084 176.094 -0.063 0.000 1.041 435 V CA -0.659 61.609 62.300 -0.052 0.000 0.926 435 V CB 1.690 33.504 31.823 -0.015 0.000 0.992 435 V HN 0.684 nan 8.190 nan 0.000 0.457 436 N N 4.188 122.838 118.700 -0.084 0.000 2.508 436 N HA 0.086 4.826 4.740 0.000 0.000 0.253 436 N C 0.241 175.724 175.510 -0.045 0.000 1.145 436 N CA 0.176 53.184 53.050 -0.071 0.000 0.973 436 N CB -0.043 38.393 38.487 -0.085 0.000 1.305 436 N HN 0.517 nan 8.380 nan 0.000 0.506 437 N N 2.272 120.952 118.700 -0.034 0.000 2.327 437 N HA 0.246 4.986 4.740 0.000 0.000 0.231 437 N C -0.215 175.280 175.510 -0.025 0.000 1.130 437 N CA 0.180 53.215 53.050 -0.024 0.000 0.845 437 N CB 0.301 38.779 38.487 -0.015 0.000 1.073 437 N HN 0.713 nan 8.380 nan 0.000 0.496 438 G N -1.163 107.618 108.800 -0.032 0.000 2.764 438 G HA2 -0.145 3.815 3.960 0.000 0.000 0.678 438 G HA3 -0.145 3.815 3.960 0.000 0.000 0.678 438 G C 0.580 175.455 174.900 -0.040 0.000 1.341 438 G CA -0.710 44.369 45.100 -0.036 0.000 0.836 438 G HN -0.073 nan 8.290 nan 0.000 0.632 439 V N 1.648 121.532 119.914 -0.050 0.000 2.233 439 V HA -0.156 3.964 4.120 0.000 0.000 0.247 439 V C 2.648 178.713 176.094 -0.049 0.000 1.050 439 V CA 2.716 64.984 62.300 -0.054 0.000 1.010 439 V CB -0.526 31.254 31.823 -0.072 0.000 0.637 439 V HN 0.796 nan 8.190 nan 0.000 0.444 440 D N -0.461 119.912 120.400 -0.046 0.000 2.123 440 D HA -0.215 4.425 4.640 0.000 0.000 0.196 440 D C 2.161 178.446 176.300 -0.024 0.000 0.992 440 D CA 1.721 55.700 54.000 -0.035 0.000 0.833 440 D CB -0.214 40.567 40.800 -0.032 0.000 0.954 440 D HN 0.675 nan 8.370 nan 0.000 0.455 441 E N 0.043 120.230 120.200 -0.022 0.000 2.072 441 E HA -0.132 4.218 4.350 0.000 0.000 0.191 441 E C 1.678 178.271 176.600 -0.011 0.000 0.985 441 E CA 1.356 57.748 56.400 -0.013 0.000 0.801 441 E CB 0.126 29.818 29.700 -0.013 0.000 0.750 441 E HN 0.085 nan 8.360 nan 0.000 0.452 442 T N 1.632 116.173 114.554 -0.021 0.000 2.777 442 T HA -0.079 4.271 4.350 0.000 0.000 0.266 442 T C 1.852 176.540 174.700 -0.019 0.000 1.040 442 T CA 0.858 62.944 62.100 -0.023 0.000 1.141 442 T CB -0.120 68.722 68.868 -0.042 0.000 0.868 442 T HN 0.150 nan 8.240 nan 0.000 0.444 443 L N 0.898 122.103 121.223 -0.031 0.000 2.012 443 L HA -0.196 4.144 4.340 0.000 0.000 0.210 443 L C 2.946 179.815 176.870 -0.002 0.000 1.073 443 L CA 1.524 56.344 54.840 -0.034 0.000 0.748 443 L CB -0.669 41.362 42.059 -0.046 0.000 0.891 443 L HN 0.194 nan 8.230 nan 0.000 0.431 444 K N 0.177 120.581 120.400 0.006 0.000 2.020 444 K HA -0.214 4.106 4.320 0.000 0.000 0.212 444 K C 2.023 178.646 176.600 0.039 0.000 1.050 444 K CA 1.575 57.875 56.287 0.023 0.000 0.929 444 K CB -0.506 32.004 32.500 0.017 0.000 0.714 444 K HN 0.447 nan 8.250 nan 0.000 0.443 445 K N 0.090 120.512 120.400 0.037 0.000 2.103 445 K HA -0.099 4.221 4.320 0.000 0.000 0.207 445 K C 2.200 178.854 176.600 0.090 0.000 1.048 445 K CA 1.495 57.816 56.287 0.057 0.000 0.930 445 K CB -0.406 32.124 32.500 0.051 0.000 0.716 445 K HN 0.082 nan 8.250 nan 0.000 0.444 446 L N 1.785 123.057 121.223 0.082 0.000 2.027 446 L HA -0.155 4.185 4.340 0.000 0.000 0.206 446 L C 2.137 179.097 176.870 0.150 0.000 1.074 446 L CA 1.719 56.636 54.840 0.128 0.000 0.745 446 L CB -0.547 41.547 42.059 0.059 0.000 0.898 446 L HN 0.152 nan 8.230 nan 0.000 0.433 447 Q N -0.505 119.357 119.800 0.103 0.000 2.119 447 Q HA -0.205 4.135 4.340 0.000 0.000 0.201 447 Q C 2.058 178.144 176.000 0.144 0.000 0.972 447 Q CA 1.743 57.635 55.803 0.149 0.000 0.847 447 Q CB -0.068 28.744 28.738 0.123 0.000 0.903 447 Q HN 0.662 nan 8.270 nan 0.000 0.433 448 E N 0.718 120.974 120.200 0.093 0.000 2.023 448 E HA -0.214 4.136 4.350 0.000 0.000 0.196 448 E C 1.976 178.596 176.600 0.033 0.000 1.003 448 E CA 1.194 57.631 56.400 0.062 0.000 0.809 448 E CB -0.159 29.573 29.700 0.053 0.000 0.755 448 E HN 0.331 nan 8.360 nan 0.000 0.449 449 A N 0.794 123.648 122.820 0.056 0.000 1.933 449 A HA -0.191 4.129 4.320 0.000 0.000 0.218 449 A C 1.993 179.362 177.584 -0.359 0.000 1.175 449 A CA 1.171 53.214 52.037 0.010 0.000 0.628 449 A CB -0.729 18.418 19.000 0.244 0.000 0.814 449 A HN 0.343 nan 8.150 nan 0.000 0.444 450 F N 1.287 120.934 119.950 -0.504 0.000 2.102 450 F HA -0.191 4.336 4.527 0.000 0.000 0.298 450 F C 1.788 177.340 175.800 -0.414 0.000 1.105 450 F CA 2.180 59.710 58.000 -0.784 0.000 1.239 450 F CB -0.190 38.655 39.000 -0.258 0.000 0.991 450 F HN 0.229 nan 8.300 nan 0.000 0.474 451 D N -0.021 120.313 120.400 -0.111 0.000 2.178 451 D HA -0.188 4.452 4.640 0.000 0.000 0.201 451 D C 2.048 178.231 176.300 -0.195 0.000 0.980 451 D CA 1.353 55.285 54.000 -0.114 0.000 0.842 451 D CB -0.439 40.385 40.800 0.041 0.000 0.948 451 D HN 0.522 nan 8.370 nan 0.000 0.472 452 Q N 0.054 119.746 119.800 -0.181 0.000 2.472 452 Q HA 0.181 4.521 4.340 0.000 0.000 0.208 452 Q C 0.486 176.388 176.000 -0.163 0.000 0.958 452 Q CA 0.027 55.751 55.803 -0.131 0.000 0.932 452 Q CB 0.381 29.079 28.738 -0.067 0.000 1.007 452 Q HN 0.098 nan 8.270 nan 0.000 0.508 453 A N 0.440 123.075 122.820 -0.309 0.000 2.388 453 A HA 0.268 4.588 4.320 0.000 0.000 0.257 453 A C -0.233 177.248 177.584 -0.170 0.000 1.095 453 A CA -0.544 51.346 52.037 -0.244 0.000 0.791 453 A CB 0.445 19.170 19.000 -0.458 0.000 1.029 453 A HN 0.331 nan 8.150 nan 0.000 0.489 454 C N 2.095 121.356 119.300 -0.064 0.000 2.365 454 C HA 0.736 5.196 4.460 0.000 0.000 0.351 454 C C 0.960 175.935 174.990 -0.025 0.000 1.240 454 C CA -0.380 58.612 59.018 -0.044 0.000 2.062 454 C CB 0.300 28.033 27.740 -0.012 0.000 2.387 454 C HN 0.962 nan 8.230 nan 0.000 0.537 455 S N 2.096 117.777 115.700 -0.031 0.000 2.536 455 S HA 0.798 5.268 4.470 0.000 0.000 0.298 455 S C -0.752 173.844 174.600 -0.006 0.000 1.083 455 S CA -0.383 57.810 58.200 -0.013 0.000 0.995 455 S CB 1.544 64.726 63.200 -0.029 0.000 1.058 455 S HN 0.706 nan 8.310 nan 0.000 0.488 456 S N 2.015 117.716 115.700 0.002 0.000 2.648 456 S HA 0.784 5.254 4.470 0.000 0.000 0.305 456 S C -2.332 172.269 174.600 0.002 0.000 1.094 456 S CA -1.062 57.140 58.200 0.003 0.000 0.983 456 S CB 0.980 64.184 63.200 0.007 0.000 1.101 456 S HN 0.845 nan 8.310 nan 0.000 0.514 457 P HA 0.231 nan 4.420 nan 0.000 0.277 457 P C -0.326 176.978 177.300 0.005 0.000 1.271 457 P CA -0.342 62.760 63.100 0.003 0.000 0.795 457 P CB 0.157 31.859 31.700 0.005 0.000 1.101 458 Q N 0.000 119.803 119.800 0.006 0.000 2.315 458 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 458 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 458 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 458 Q HN 0.000 nan 8.270 nan 0.000 0.481