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 2f86_1_N DATA FIRST_RESID 343 DATA SEQUENCE NDSEKAQKQD IVRVTQTLLD AISCKDFETY TRLCDTSMTC FEPEALGNLI DATA SEQUENCE EGIEFHRFYF DGNRKNQVHT TMLNPNVHII GEDAACVAYV KLTQFLDRNG DATA SEQUENCE EAHTRQSQES RVWSKKQGRW VCVHVHRST 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 343 N HA 0.000 nan 4.740 nan 0.000 0.220 343 N C 0.000 175.515 175.510 0.009 0.000 1.280 343 N CA 0.000 53.057 53.050 0.012 0.000 0.885 343 N CB 0.000 38.492 38.487 0.008 0.000 1.341 344 D N 0.532 120.937 120.400 0.008 0.000 2.317 344 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 344 D C 1.630 177.936 176.300 0.010 0.000 0.966 344 D CA 0.887 54.891 54.000 0.007 0.000 0.876 344 D CB 0.304 41.108 40.800 0.005 0.000 0.927 344 D HN 0.070 nan 8.370 nan 0.000 0.519 345 S N -0.865 114.844 115.700 0.015 0.000 2.483 345 S HA -0.013 4.457 4.470 -0.000 0.000 0.221 345 S C 1.692 176.309 174.600 0.029 0.000 1.030 345 S CA 0.172 58.385 58.200 0.022 0.000 0.925 345 S CB 0.088 63.303 63.200 0.024 0.000 0.795 345 S HN 0.211 nan 8.310 nan 0.000 0.511 346 E N 1.144 121.359 120.200 0.025 0.000 2.112 346 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 346 E C 1.988 178.595 176.600 0.011 0.000 0.979 346 E CA 0.760 57.175 56.400 0.026 0.000 0.814 346 E CB -0.108 29.607 29.700 0.024 0.000 0.762 346 E HN 0.371 nan 8.360 nan 0.000 0.460 347 K N 0.033 120.435 120.400 0.004 0.000 2.365 347 K HA -0.051 4.269 4.320 -0.000 0.000 0.199 347 K C 1.682 178.276 176.600 -0.010 0.000 1.045 347 K CA 0.876 57.158 56.287 -0.008 0.000 0.962 347 K CB 0.060 32.555 32.500 -0.007 0.000 0.759 347 K HN 0.137 nan 8.250 nan 0.000 0.469 348 A N 0.901 123.722 122.820 0.002 0.000 1.878 348 A HA -0.114 4.206 4.320 -0.000 0.000 0.213 348 A C 2.032 179.622 177.584 0.011 0.000 1.192 348 A CA 0.883 52.923 52.037 0.006 0.000 0.619 348 A CB -0.445 18.566 19.000 0.018 0.000 0.837 348 A HN 0.453 nan 8.150 nan 0.000 0.446 349 Q N 0.004 119.824 119.800 0.033 0.000 2.170 349 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 349 Q C 1.772 177.749 176.000 -0.038 0.000 0.976 349 Q CA 1.693 57.532 55.803 0.060 0.000 0.858 349 Q CB -0.089 28.718 28.738 0.115 0.000 0.907 349 Q HN 0.651 nan 8.270 nan 0.000 0.433 350 K N -0.290 120.080 120.400 -0.050 0.000 2.217 350 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 350 K C 2.086 178.612 176.600 -0.124 0.000 1.051 350 K CA 1.224 57.453 56.287 -0.097 0.000 0.952 350 K CB 0.083 32.543 32.500 -0.066 0.000 0.736 350 K HN 0.330 nan 8.250 nan 0.000 0.453 351 Q N 0.684 120.428 119.800 -0.092 0.000 2.083 351 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 351 Q C 1.562 177.479 176.000 -0.139 0.000 0.969 351 Q CA 1.064 56.809 55.803 -0.098 0.000 0.838 351 Q CB 0.072 28.774 28.738 -0.060 0.000 0.900 351 Q HN 0.277 nan 8.270 nan 0.000 0.436 352 D N 0.740 121.067 120.400 -0.123 0.000 2.149 352 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 352 D C 1.796 177.872 176.300 -0.373 0.000 0.990 352 D CA 0.986 54.899 54.000 -0.145 0.000 0.839 352 D CB 0.074 40.880 40.800 0.010 0.000 0.948 352 D HN 0.201 nan 8.370 nan 0.000 0.460 353 I N 0.851 121.123 120.570 -0.497 0.000 2.439 353 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 353 I C 2.458 178.225 176.117 -0.585 0.000 1.139 353 I CA 0.551 61.374 61.300 -0.794 0.000 1.438 353 I CB -0.668 36.908 38.000 -0.707 0.000 1.085 353 I HN -0.113 nan 8.210 nan 0.000 0.427 354 V N 0.961 120.667 119.914 -0.348 0.000 2.453 354 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 354 V C 2.627 178.570 176.094 -0.251 0.000 1.048 354 V CA 1.335 63.481 62.300 -0.257 0.000 1.049 354 V CB -0.592 31.127 31.823 -0.173 0.000 0.672 354 V HN 0.355 nan 8.190 nan 0.000 0.457 355 R N 0.443 120.803 120.500 -0.234 0.000 2.070 355 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 355 R C 2.383 178.556 176.300 -0.211 0.000 1.138 355 R CA 1.926 57.918 56.100 -0.180 0.000 0.936 355 R CB -0.973 29.249 30.300 -0.131 0.000 0.839 355 R HN 0.568 nan 8.270 nan 0.000 0.429 356 V N -0.957 118.762 119.914 -0.326 0.000 2.324 356 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 356 V C 2.342 178.263 176.094 -0.289 0.000 1.060 356 V CA 2.522 64.606 62.300 -0.361 0.000 1.042 356 V CB -1.429 29.995 31.823 -0.666 0.000 0.650 356 V HN 0.415 nan 8.190 nan 0.000 0.450 357 T N -0.951 113.384 114.554 -0.366 0.000 2.962 357 T HA -0.226 4.124 4.350 -0.000 0.000 0.270 357 T C 1.906 176.588 174.700 -0.030 0.000 1.088 357 T CA 1.875 63.975 62.100 0.001 0.000 1.127 357 T CB -0.265 68.658 68.868 0.091 0.000 0.883 357 T HN 0.626 nan 8.240 nan 0.000 0.493 358 Q N 0.635 120.369 119.800 -0.110 0.000 2.083 358 Q HA 0.008 4.348 4.340 -0.000 0.000 0.198 358 Q C 2.331 178.319 176.000 -0.020 0.000 0.969 358 Q CA 2.092 57.844 55.803 -0.086 0.000 0.838 358 Q CB -0.882 27.797 28.738 -0.098 0.000 0.900 358 Q HN 0.522 nan 8.270 nan 0.000 0.436 359 T N 1.375 115.920 114.554 -0.014 0.000 2.684 359 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 359 T C 1.583 176.337 174.700 0.090 0.000 1.036 359 T CA 1.309 63.427 62.100 0.031 0.000 1.148 359 T CB -0.459 68.422 68.868 0.022 0.000 0.863 359 T HN 0.257 nan 8.240 nan 0.000 0.436 360 L N 1.035 122.335 121.223 0.129 0.000 2.042 360 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 360 L C 2.126 179.120 176.870 0.207 0.000 1.076 360 L CA 1.618 56.580 54.840 0.203 0.000 0.749 360 L CB -0.830 41.406 42.059 0.294 0.000 0.893 360 L HN 0.272 nan 8.230 nan 0.000 0.432 361 L N -0.972 120.335 121.223 0.141 0.000 2.093 361 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 361 L C 2.282 179.207 176.870 0.091 0.000 1.085 361 L CA 1.121 56.028 54.840 0.111 0.000 0.755 361 L CB -0.883 41.199 42.059 0.039 0.000 0.904 361 L HN 0.265 nan 8.230 nan 0.000 0.435 362 D N 0.576 121.021 120.400 0.074 0.000 2.123 362 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 362 D C 2.223 178.593 176.300 0.118 0.000 0.992 362 D CA 1.613 55.655 54.000 0.070 0.000 0.833 362 D CB 0.011 40.846 40.800 0.060 0.000 0.954 362 D HN 0.317 nan 8.370 nan 0.000 0.455 363 A N 0.687 123.612 122.820 0.175 0.000 1.902 363 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 363 A C 2.392 180.177 177.584 0.335 0.000 1.181 363 A CA 0.909 53.105 52.037 0.265 0.000 0.623 363 A CB -0.687 18.502 19.000 0.316 0.000 0.818 363 A HN 0.203 nan 8.150 nan 0.000 0.443 364 I N -0.159 120.581 120.570 0.282 0.000 2.315 364 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 364 I C 2.637 178.717 176.117 -0.062 0.000 1.117 364 I CA 1.303 62.664 61.300 0.101 0.000 1.404 364 I CB -0.165 37.899 38.000 0.107 0.000 1.071 364 I HN 0.250 nan 8.210 nan 0.000 0.419 365 S N 0.500 116.206 115.700 0.010 0.000 2.348 365 S HA -0.215 4.254 4.470 -0.000 0.000 0.221 365 S C 1.776 176.373 174.600 -0.006 0.000 1.033 365 S CA 1.561 59.753 58.200 -0.013 0.000 1.010 365 S CB -0.532 62.673 63.200 0.009 0.000 0.891 365 S HN 0.724 nan 8.310 nan 0.000 0.442 366 C N 2.035 121.363 119.300 0.047 0.000 2.319 366 C HA 0.513 4.973 4.460 -0.000 0.000 0.350 366 C C 0.548 175.598 174.990 0.099 0.000 1.326 366 C CA -1.164 57.892 59.018 0.063 0.000 1.737 366 C CB -2.056 25.732 27.740 0.081 0.000 1.988 366 C HN 0.459 nan 8.230 nan 0.000 0.582 367 K N 0.766 121.200 120.400 0.057 0.000 3.100 367 K HA -0.240 4.080 4.320 -0.000 0.000 0.261 367 K C -0.160 176.747 176.600 0.511 0.000 0.920 367 K CA 1.192 57.569 56.287 0.149 0.000 0.683 367 K CB -1.053 31.465 32.500 0.030 0.000 1.349 367 K HN 0.773 nan 8.250 nan 0.000 0.473 368 D N 0.345 121.035 120.400 0.482 0.000 2.558 368 D HA 0.013 4.653 4.640 -0.000 0.000 0.221 368 D C 0.644 177.160 176.300 0.360 0.000 1.143 368 D CA -0.435 53.783 54.000 0.363 0.000 1.010 368 D CB -0.154 40.790 40.800 0.240 0.000 1.068 368 D HN 0.167 nan 8.370 nan 0.000 0.511 369 F N 2.003 121.974 119.950 0.034 0.000 2.250 369 F HA -0.145 4.382 4.527 -0.000 0.000 0.301 369 F C 1.878 177.581 175.800 -0.161 0.000 1.077 369 F CA 1.198 58.899 58.000 -0.498 0.000 1.348 369 F CB 0.243 38.949 39.000 -0.491 0.000 1.040 369 F HN 0.315 nan 8.300 nan 0.000 0.509 370 E N -0.328 119.830 120.200 -0.071 0.000 2.072 370 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 370 E C 2.159 178.693 176.600 -0.109 0.000 0.985 370 E CA 1.794 58.115 56.400 -0.132 0.000 0.801 370 E CB -0.335 29.355 29.700 -0.018 0.000 0.750 370 E HN 0.335 nan 8.360 nan 0.000 0.452 371 T N 0.356 114.909 114.554 -0.001 0.000 2.904 371 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 371 T C 1.594 176.311 174.700 0.029 0.000 1.059 371 T CA 1.017 63.138 62.100 0.034 0.000 1.137 371 T CB -0.406 68.519 68.868 0.095 0.000 0.879 371 T HN 0.256 nan 8.240 nan 0.000 0.467 372 Y N 2.782 123.025 120.300 -0.096 0.000 2.070 372 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 372 Y C 2.786 178.572 175.900 -0.190 0.000 1.148 372 Y CA 2.202 60.243 58.100 -0.098 0.000 1.125 372 Y CB -0.889 37.444 38.460 -0.212 0.000 0.975 372 Y HN 0.306 nan 8.280 nan 0.000 0.492 373 T N -1.036 113.341 114.554 -0.295 0.000 2.788 373 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 373 T C 2.010 176.585 174.700 -0.209 0.000 1.044 373 T CA 1.579 63.481 62.100 -0.329 0.000 1.139 373 T CB -0.596 67.979 68.868 -0.489 0.000 0.867 373 T HN 0.394 nan 8.240 nan 0.000 0.454 374 R N 0.749 121.157 120.500 -0.153 0.000 2.152 374 R HA 0.105 4.445 4.340 -0.000 0.000 0.232 374 R C 2.032 178.312 176.300 -0.033 0.000 1.117 374 R CA 0.973 57.029 56.100 -0.074 0.000 0.981 374 R CB -0.316 29.961 30.300 -0.039 0.000 0.870 374 R HN 0.449 nan 8.270 nan 0.000 0.451 375 L N -0.603 120.591 121.223 -0.049 0.000 2.554 375 L HA 0.169 4.509 4.340 -0.000 0.000 0.225 375 L C 0.087 176.924 176.870 -0.056 0.000 1.104 375 L CA -0.390 54.477 54.840 0.045 0.000 0.866 375 L CB 0.856 42.990 42.059 0.125 0.000 1.047 375 L HN 0.125 nan 8.230 nan 0.000 0.468 376 C N 0.067 119.229 119.300 -0.231 0.000 2.329 376 C HA 0.310 4.770 4.460 -0.000 0.000 0.329 376 C C 0.357 175.255 174.990 -0.153 0.000 1.275 376 C CA -1.237 57.607 59.018 -0.291 0.000 1.726 376 C CB 1.079 28.506 27.740 -0.522 0.000 2.291 376 C HN 0.228 nan 8.230 nan 0.000 0.514 377 D N 1.228 121.562 120.400 -0.110 0.000 2.414 377 D HA 0.074 4.714 4.640 -0.000 0.000 0.242 377 D C 1.314 177.597 176.300 -0.029 0.000 1.129 377 D CA 0.523 54.494 54.000 -0.049 0.000 0.885 377 D CB 0.990 41.770 40.800 -0.032 0.000 1.198 377 D HN 0.586 nan 8.370 nan 0.000 0.437 378 T N 0.948 115.496 114.554 -0.010 0.000 2.946 378 T HA -0.148 4.202 4.350 -0.000 0.000 0.271 378 T C 1.368 176.083 174.700 0.025 0.000 1.104 378 T CA 1.587 63.695 62.100 0.014 0.000 1.114 378 T CB -0.160 68.715 68.868 0.012 0.000 0.867 378 T HN 0.472 nan 8.240 nan 0.000 0.513 379 S N -0.272 115.434 115.700 0.010 0.000 2.601 379 S HA 0.359 4.829 4.470 -0.000 0.000 0.244 379 S C 0.424 175.027 174.600 0.006 0.000 1.001 379 S CA -0.569 57.636 58.200 0.009 0.000 0.984 379 S CB -0.441 62.759 63.200 0.001 0.000 0.842 379 S HN 0.474 nan 8.310 nan 0.000 0.474 380 M N 2.934 122.538 119.600 0.007 0.000 2.260 380 M HA 0.092 4.572 4.480 -0.000 0.000 0.348 380 M C -0.426 175.885 176.300 0.020 0.000 1.342 380 M CA 0.799 56.096 55.300 -0.006 0.000 1.040 380 M CB 0.395 32.974 32.600 -0.035 0.000 1.810 380 M HN 0.210 nan 8.290 nan 0.000 0.453 381 T N 4.337 118.912 114.554 0.034 0.000 2.918 381 T HA 0.457 4.807 4.350 -0.000 0.000 0.283 381 T C -1.022 173.634 174.700 -0.073 0.000 1.001 381 T CA -0.566 61.562 62.100 0.047 0.000 1.041 381 T CB 1.065 70.067 68.868 0.223 0.000 1.028 381 T HN 0.834 nan 8.240 nan 0.000 0.511 382 C N 3.078 122.274 119.300 -0.174 0.000 2.782 382 C HA 0.700 5.160 4.460 -0.000 0.000 0.328 382 C C -1.697 173.133 174.990 -0.267 0.000 1.145 382 C CA -0.990 57.898 59.018 -0.217 0.000 1.358 382 C CB -0.144 27.599 27.740 0.005 0.000 1.841 382 C HN 0.945 nan 8.230 nan 0.000 0.477 383 F N 4.757 124.550 119.950 -0.261 0.000 2.539 383 F HA 0.561 5.088 4.527 -0.000 0.000 0.328 383 F C 0.055 175.724 175.800 -0.219 0.000 1.148 383 F CA -0.242 57.555 58.000 -0.339 0.000 0.940 383 F CB 1.229 39.759 39.000 -0.784 0.000 1.194 383 F HN 0.777 nan 8.300 nan 0.000 0.438 384 E N 3.759 124.016 120.200 0.095 0.000 2.396 384 E HA 0.319 4.669 4.350 -0.000 0.000 0.280 384 E C -2.861 173.771 176.600 0.053 0.000 1.065 384 E CA -1.951 54.490 56.400 0.068 0.000 0.831 384 E CB 1.970 31.709 29.700 0.064 0.000 1.272 384 E HN 0.097 nan 8.360 nan 0.000 0.443 385 P HA -0.213 nan 4.420 nan 0.000 0.216 385 P C 0.491 177.842 177.300 0.085 0.000 1.157 385 P CA 1.658 64.788 63.100 0.051 0.000 0.880 385 P CB 0.104 31.831 31.700 0.044 0.000 0.791 386 E N -0.705 119.568 120.200 0.122 0.000 2.331 386 E HA -0.096 4.254 4.350 -0.000 0.000 0.199 386 E C 1.717 178.501 176.600 0.308 0.000 1.008 386 E CA 1.203 57.752 56.400 0.248 0.000 0.843 386 E CB -0.784 29.104 29.700 0.314 0.000 0.761 386 E HN 0.243 nan 8.360 nan 0.000 0.507 387 A N 0.140 123.037 122.820 0.127 0.000 2.345 387 A HA 0.195 4.514 4.320 -0.000 0.000 0.225 387 A C 0.657 178.256 177.584 0.024 0.000 1.243 387 A CA -0.279 51.745 52.037 -0.022 0.000 0.875 387 A CB -0.328 18.541 19.000 -0.219 0.000 0.929 387 A HN 0.251 nan 8.150 nan 0.000 0.502 388 L N -1.537 119.720 121.223 0.057 0.000 3.829 388 L HA -0.351 3.989 4.340 -0.000 0.000 0.440 388 L C 1.368 178.244 176.870 0.009 0.000 1.192 388 L CA 0.586 55.447 54.840 0.035 0.000 0.848 388 L CB -1.978 40.108 42.059 0.044 0.000 1.744 388 L HN 0.875 nan 8.230 nan 0.000 0.920 389 G N -2.075 106.720 108.800 -0.008 0.000 2.217 389 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.246 389 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.246 389 G C 0.297 175.223 174.900 0.043 0.000 0.990 389 G CA 0.230 45.308 45.100 -0.037 0.000 0.627 389 G HN 0.468 nan 8.290 nan 0.000 0.522 390 N N 0.208 118.946 118.700 0.062 0.000 2.524 390 N HA 0.450 5.190 4.740 -0.000 0.000 0.283 390 N C -0.375 175.214 175.510 0.131 0.000 1.142 390 N CA -0.423 52.672 53.050 0.076 0.000 0.984 390 N CB 1.835 40.311 38.487 -0.017 0.000 1.155 390 N HN 0.237 nan 8.380 nan 0.000 0.467 391 L N 4.049 125.321 121.223 0.081 0.000 2.295 391 L HA 0.300 4.640 4.340 -0.000 0.000 0.288 391 L C -0.450 176.279 176.870 -0.235 0.000 1.079 391 L CA -0.181 54.524 54.840 -0.224 0.000 0.830 391 L CB -0.171 41.665 42.059 -0.373 0.000 1.200 391 L HN 0.341 nan 8.230 nan 0.000 0.438 392 I N 4.021 124.419 120.570 -0.286 0.000 2.581 392 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 392 I C 0.314 176.322 176.117 -0.182 0.000 1.047 392 I CA -0.094 61.021 61.300 -0.308 0.000 1.374 392 I CB 1.217 38.867 38.000 -0.584 0.000 1.423 392 I HN 0.657 nan 8.210 nan 0.000 0.549 393 E N 2.296 122.430 120.200 -0.111 0.000 2.272 393 E HA 0.561 4.911 4.350 -0.000 0.000 0.269 393 E C -0.404 176.208 176.600 0.020 0.000 0.877 393 E CA -0.457 55.919 56.400 -0.040 0.000 0.755 393 E CB 2.138 31.811 29.700 -0.044 0.000 1.192 393 E HN 0.863 nan 8.360 nan 0.000 0.422 394 G N 2.380 111.218 108.800 0.063 0.000 2.712 394 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.683 394 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.683 394 G C 0.285 175.313 174.900 0.214 0.000 1.320 394 G CA -0.227 44.939 45.100 0.109 0.000 0.847 394 G HN 0.578 nan 8.290 nan 0.000 0.553 395 I N 0.462 121.185 120.570 0.256 0.000 3.035 395 I HA 0.015 4.185 4.170 -0.000 0.000 0.271 395 I C 2.433 178.798 176.117 0.414 0.000 1.190 395 I CA 0.499 62.061 61.300 0.437 0.000 1.472 395 I CB -0.203 38.014 38.000 0.361 0.000 1.116 395 I HN 0.555 nan 8.210 nan 0.000 0.443 396 E N 1.057 121.416 120.200 0.265 0.000 2.086 396 E HA -0.309 4.041 4.350 -0.000 0.000 0.205 396 E C 2.012 178.702 176.600 0.151 0.000 1.027 396 E CA 1.675 58.194 56.400 0.198 0.000 0.830 396 E CB -0.698 29.081 29.700 0.131 0.000 0.751 396 E HN 0.450 nan 8.360 nan 0.000 0.456 397 F N 1.568 121.494 119.950 -0.040 0.000 2.192 397 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 397 F C 2.180 177.964 175.800 -0.026 0.000 1.079 397 F CA 1.656 59.582 58.000 -0.124 0.000 1.303 397 F CB 0.003 38.836 39.000 -0.278 0.000 1.024 397 F HN 0.155 nan 8.300 nan 0.000 0.494 398 H N -0.693 118.630 119.070 0.422 0.000 2.548 398 H HA 0.049 4.604 4.556 -0.000 0.000 0.268 398 H C 2.329 177.825 175.328 0.281 0.000 0.975 398 H CA 0.827 57.135 56.048 0.434 0.000 1.195 398 H CB -0.426 29.579 29.762 0.405 0.000 1.397 398 H HN 0.357 nan 8.280 nan 0.000 0.572 399 R N 0.662 121.218 120.500 0.095 0.000 2.096 399 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 399 R C 1.978 178.202 176.300 -0.126 0.000 1.139 399 R CA 1.438 57.362 56.100 -0.294 0.000 0.952 399 R CB -0.543 29.581 30.300 -0.293 0.000 0.854 399 R HN 0.140 nan 8.270 nan 0.000 0.436 400 F N 0.831 120.623 119.950 -0.264 0.000 2.082 400 F HA -0.324 4.203 4.527 -0.000 0.000 0.298 400 F C 1.570 177.127 175.800 -0.406 0.000 1.091 400 F CA 2.039 59.793 58.000 -0.410 0.000 1.230 400 F CB -0.616 37.977 39.000 -0.678 0.000 0.983 400 F HN 0.120 nan 8.300 nan 0.000 0.485 401 Y N -2.181 118.075 120.300 -0.074 0.000 2.509 401 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 401 Y C 1.922 177.623 175.900 -0.332 0.000 1.133 401 Y CA 0.736 58.710 58.100 -0.210 0.000 1.283 401 Y CB -0.840 37.548 38.460 -0.121 0.000 1.001 401 Y HN 0.023 nan 8.280 nan 0.000 0.555 402 F N -0.169 119.676 119.950 -0.175 0.000 2.780 402 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 402 F C 0.421 176.101 175.800 -0.200 0.000 1.146 402 F CA 0.077 57.966 58.000 -0.184 0.000 1.428 402 F CB -0.042 38.795 39.000 -0.272 0.000 1.115 402 F HN -0.106 nan 8.300 nan 0.000 0.583 403 D N 0.443 120.750 120.400 -0.155 0.000 2.312 403 D HA 0.501 5.141 4.640 -0.000 0.000 0.252 403 D C 0.737 176.913 176.300 -0.207 0.000 1.150 403 D CA 0.645 54.532 54.000 -0.187 0.000 0.870 403 D CB 1.295 41.930 40.800 -0.275 0.000 1.153 403 D HN 0.311 nan 8.370 nan 0.000 0.457 404 G N 1.970 110.689 108.800 -0.135 0.000 2.332 404 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.265 404 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.265 404 G C -0.810 174.044 174.900 -0.076 0.000 1.329 404 G CA -0.885 44.139 45.100 -0.127 0.000 0.949 404 G HN 0.377 nan 8.290 nan 0.000 0.476 405 N N 1.360 120.018 118.700 -0.070 0.000 3.259 405 N HA 0.172 4.912 4.740 -0.000 0.000 0.308 405 N C 1.492 176.984 175.510 -0.030 0.000 1.334 405 N CA 0.232 53.257 53.050 -0.042 0.000 1.202 405 N CB 0.481 38.946 38.487 -0.038 0.000 1.485 405 N HN 0.579 nan 8.380 nan 0.000 0.549 406 R N 0.663 121.150 120.500 -0.022 0.000 3.272 406 R HA -0.292 4.048 4.340 -0.000 0.000 0.425 406 R C 0.114 176.408 176.300 -0.010 0.000 0.688 406 R CA 1.931 58.029 56.100 -0.002 0.000 0.235 406 R CB -0.520 29.793 30.300 0.021 0.000 0.583 406 R HN 0.322 nan 8.270 nan 0.000 0.231 407 K N 1.045 121.447 120.400 0.004 0.000 2.244 407 K HA 0.257 4.577 4.320 -0.000 0.000 0.260 407 K C -0.518 176.088 176.600 0.009 0.000 0.951 407 K CA -0.361 55.933 56.287 0.011 0.000 0.826 407 K CB 1.339 33.857 32.500 0.030 0.000 1.108 407 K HN 0.250 nan 8.250 nan 0.000 0.433 408 N N 3.042 121.748 118.700 0.010 0.000 2.321 408 N HA -0.002 4.738 4.740 -0.000 0.000 0.242 408 N C -0.893 174.645 175.510 0.047 0.000 1.141 408 N CA 0.081 53.140 53.050 0.015 0.000 0.864 408 N CB 0.770 39.252 38.487 -0.008 0.000 1.100 408 N HN 0.619 nan 8.380 nan 0.000 0.510 409 Q N -0.880 118.953 119.800 0.055 0.000 2.470 409 Q HA -0.113 4.227 4.340 -0.000 0.000 0.290 409 Q C -1.157 174.908 176.000 0.109 0.000 1.353 409 Q CA 0.307 56.153 55.803 0.071 0.000 0.787 409 Q CB -1.888 26.888 28.738 0.063 0.000 1.158 409 Q HN 0.044 nan 8.270 nan 0.000 0.426 410 V N 0.589 120.573 119.914 0.117 0.000 2.577 410 V HA 0.466 4.586 4.120 -0.000 0.000 0.303 410 V C -0.551 175.643 176.094 0.165 0.000 1.042 410 V CA -0.885 61.511 62.300 0.159 0.000 0.872 410 V CB 1.832 33.738 31.823 0.138 0.000 0.998 410 V HN 0.389 nan 8.190 nan 0.000 0.423 411 H N 2.624 121.741 119.070 0.077 0.000 2.457 411 H HA 0.757 5.313 4.556 -0.000 0.000 0.335 411 H C -0.031 175.336 175.328 0.064 0.000 1.115 411 H CA 0.066 56.147 56.048 0.055 0.000 1.219 411 H CB 1.756 31.541 29.762 0.038 0.000 1.471 411 H HN 0.797 nan 8.280 nan 0.000 0.491 412 T N 1.891 116.137 114.554 -0.513 0.000 2.841 412 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 412 T C -0.702 173.746 174.700 -0.420 0.000 1.000 412 T CA -0.898 61.022 62.100 -0.301 0.000 0.977 412 T CB 1.446 70.233 68.868 -0.134 0.000 0.979 412 T HN 0.542 nan 8.240 nan 0.000 0.446 413 T N 3.797 118.247 114.554 -0.175 0.000 2.876 413 T HA 0.551 4.900 4.350 -0.000 0.000 0.289 413 T C -0.422 174.254 174.700 -0.041 0.000 1.014 413 T CA -0.798 61.243 62.100 -0.099 0.000 0.986 413 T CB 1.490 70.365 68.868 0.011 0.000 1.021 413 T HN 0.904 nan 8.240 nan 0.000 0.458 414 M N 5.131 124.686 119.600 -0.075 0.000 2.055 414 M HA 0.478 4.958 4.480 -0.000 0.000 0.347 414 M C -1.185 175.088 176.300 -0.046 0.000 1.123 414 M CA -0.572 54.664 55.300 -0.106 0.000 1.035 414 M CB -0.091 32.310 32.600 -0.331 0.000 1.484 414 M HN 0.487 nan 8.290 nan 0.000 0.428 415 L N 3.350 124.596 121.223 0.038 0.000 2.475 415 L HA 0.261 4.601 4.340 -0.000 0.000 0.253 415 L C 0.787 177.687 176.870 0.050 0.000 1.198 415 L CA -0.847 54.019 54.840 0.043 0.000 0.814 415 L CB 0.021 42.116 42.059 0.059 0.000 1.134 415 L HN 0.740 nan 8.230 nan 0.000 0.478 416 N N 1.410 120.129 118.700 0.032 0.000 3.044 416 N HA -0.132 4.608 4.740 -0.000 0.000 0.308 416 N C -2.273 173.266 175.510 0.048 0.000 1.097 416 N CA 0.060 53.126 53.050 0.026 0.000 0.828 416 N CB -0.945 37.557 38.487 0.024 0.000 0.968 416 N HN 0.357 nan 8.380 nan 0.000 0.623 417 P HA 0.100 nan 4.420 nan 0.000 0.276 417 P C 0.039 177.357 177.300 0.029 0.000 1.230 417 P CA -0.071 63.067 63.100 0.063 0.000 0.776 417 P CB 0.663 32.349 31.700 -0.023 0.000 0.888 418 N N 2.534 121.261 118.700 0.045 0.000 2.372 418 N HA 0.328 5.068 4.740 -0.000 0.000 0.285 418 N C -1.534 173.940 175.510 -0.059 0.000 1.008 418 N CA -0.317 52.709 53.050 -0.039 0.000 0.880 418 N CB 1.260 39.716 38.487 -0.052 0.000 1.239 418 N HN -0.018 nan 8.380 nan 0.000 0.484 419 V N 3.245 123.083 119.914 -0.125 0.000 2.715 419 V HA 0.418 4.538 4.120 -0.000 0.000 0.310 419 V C -0.505 175.470 176.094 -0.198 0.000 1.054 419 V CA -0.734 61.505 62.300 -0.101 0.000 0.928 419 V CB 1.910 33.685 31.823 -0.081 0.000 1.007 419 V HN 0.635 nan 8.190 nan 0.000 0.437 420 H N 3.888 122.972 119.070 0.023 0.000 2.547 420 H HA 0.497 5.053 4.556 -0.000 0.000 0.342 420 H C -0.993 174.354 175.328 0.032 0.000 1.048 420 H CA -0.569 55.497 56.048 0.030 0.000 1.204 420 H CB 2.057 31.843 29.762 0.040 0.000 1.493 420 H HN 0.303 nan 8.280 nan 0.000 0.511 421 I N 5.499 126.162 120.570 0.156 0.000 2.321 421 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 421 I C 0.460 176.656 176.117 0.131 0.000 0.998 421 I CA -0.363 61.011 61.300 0.124 0.000 1.227 421 I CB 0.957 39.012 38.000 0.091 0.000 1.368 421 I HN 0.461 nan 8.210 nan 0.000 0.466 422 I N 5.754 126.406 120.570 0.137 0.000 2.502 422 I HA 0.483 4.653 4.170 -0.000 0.000 0.276 422 I C 0.608 176.797 176.117 0.121 0.000 1.057 422 I CA -0.375 60.992 61.300 0.111 0.000 1.163 422 I CB 1.053 39.111 38.000 0.097 0.000 1.288 422 I HN 0.772 nan 8.210 nan 0.000 0.479 423 G N 3.904 112.765 108.800 0.101 0.000 2.829 423 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.628 423 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.628 423 G C 0.234 175.210 174.900 0.126 0.000 1.412 423 G CA -0.097 45.059 45.100 0.094 0.000 0.864 423 G HN 0.763 nan 8.290 nan 0.000 0.544 424 E N -0.584 119.673 120.200 0.096 0.000 2.511 424 E HA 0.072 4.422 4.350 -0.000 0.000 0.196 424 E C 0.803 177.460 176.600 0.095 0.000 1.066 424 E CA 1.067 57.527 56.400 0.100 0.000 0.871 424 E CB 0.043 29.771 29.700 0.046 0.000 0.863 424 E HN 0.452 nan 8.360 nan 0.000 0.520 425 D N -0.568 119.897 120.400 0.107 0.000 2.556 425 D HA 0.274 4.914 4.640 -0.000 0.000 0.237 425 D C -1.046 175.406 176.300 0.254 0.000 1.296 425 D CA 0.037 54.047 54.000 0.017 0.000 0.807 425 D CB 1.537 42.298 40.800 -0.065 0.000 1.084 425 D HN 0.137 nan 8.370 nan 0.000 0.510 426 A N 0.472 123.564 122.820 0.454 0.000 2.520 426 A HA 0.917 5.237 4.320 -0.000 0.000 0.298 426 A C -1.313 176.486 177.584 0.359 0.000 1.051 426 A CA -0.442 51.869 52.037 0.457 0.000 0.690 426 A CB 1.603 20.751 19.000 0.246 0.000 1.281 426 A HN 0.125 nan 8.150 nan 0.000 0.402 427 A N -0.204 122.770 122.820 0.258 0.000 2.586 427 A HA 0.832 5.152 4.320 -0.000 0.000 0.290 427 A C -0.600 177.089 177.584 0.176 0.000 1.086 427 A CA -0.001 52.112 52.037 0.127 0.000 0.665 427 A CB 0.597 19.548 19.000 -0.082 0.000 1.279 427 A HN 2.658 nan 8.150 nan 0.000 0.423 428 C N -0.307 119.105 119.300 0.187 0.000 2.888 428 C HA 0.917 5.377 4.460 -0.000 0.000 0.308 428 C C -0.891 174.233 174.990 0.223 0.000 1.213 428 C CA -0.675 58.479 59.018 0.226 0.000 1.461 428 C CB 0.607 28.455 27.740 0.180 0.000 1.934 428 C HN 1.965 nan 8.230 nan 0.000 0.474 429 V N 2.221 122.285 119.914 0.250 0.000 2.789 429 V HA 0.936 5.056 4.120 -0.000 0.000 0.311 429 V C -0.142 176.078 176.094 0.210 0.000 1.073 429 V CA 0.393 62.828 62.300 0.224 0.000 0.921 429 V CB 1.870 33.843 31.823 0.251 0.000 1.009 429 V HN 1.876 nan 8.190 nan 0.000 0.426 430 A N 5.584 128.499 122.820 0.159 0.000 2.374 430 A HA 1.077 5.397 4.320 -0.000 0.000 0.317 430 A C -1.347 176.295 177.584 0.096 0.000 1.094 430 A CA -0.369 51.671 52.037 0.005 0.000 0.765 430 A CB 1.606 20.611 19.000 0.008 0.000 1.268 430 A HN 1.997 nan 8.150 nan 0.000 0.438 431 Y N -2.025 118.288 120.300 0.022 0.000 2.765 431 Y HA 0.542 5.092 4.550 -0.000 0.000 0.350 431 Y C -1.495 174.413 175.900 0.013 0.000 1.196 431 Y CA -1.401 56.706 58.100 0.013 0.000 1.119 431 Y CB 0.317 38.786 38.460 0.014 0.000 1.368 431 Y HN 0.474 nan 8.280 nan 0.000 0.463 432 V N 2.731 122.767 119.914 0.204 0.000 2.439 432 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 432 V C -0.284 175.953 176.094 0.239 0.000 1.039 432 V CA -0.777 61.602 62.300 0.132 0.000 0.913 432 V CB 1.415 33.287 31.823 0.081 0.000 0.983 432 V HN 0.702 nan 8.190 nan 0.000 0.460 433 K N 4.675 125.195 120.400 0.201 0.000 2.307 433 K HA 0.504 4.824 4.320 -0.000 0.000 0.263 433 K C -1.600 175.063 176.600 0.105 0.000 0.973 433 K CA -0.762 55.639 56.287 0.190 0.000 0.846 433 K CB 1.296 33.937 32.500 0.235 0.000 1.100 433 K HN 0.415 nan 8.250 nan 0.000 0.438 434 L N 3.369 124.636 121.223 0.075 0.000 2.275 434 L HA 0.356 4.696 4.340 -0.000 0.000 0.288 434 L C -0.435 176.471 176.870 0.060 0.000 1.046 434 L CA 0.107 54.986 54.840 0.066 0.000 0.805 434 L CB 1.710 43.806 42.059 0.061 0.000 1.193 434 L HN 0.598 nan 8.230 nan 0.000 0.426 435 T N 4.151 118.761 114.554 0.094 0.000 2.791 435 T HA 0.461 4.811 4.350 -0.000 0.000 0.288 435 T C -0.366 174.444 174.700 0.183 0.000 0.999 435 T CA -0.502 61.675 62.100 0.129 0.000 0.952 435 T CB 0.824 69.785 68.868 0.154 0.000 0.938 435 T HN 0.456 nan 8.240 nan 0.000 0.444 436 Q N 2.975 122.873 119.800 0.163 0.000 2.290 436 Q HA 0.694 5.033 4.340 -0.000 0.000 0.259 436 Q C -0.812 175.306 176.000 0.196 0.000 0.941 436 Q CA -0.806 55.062 55.803 0.109 0.000 0.912 436 Q CB 1.482 30.273 28.738 0.088 0.000 1.244 436 Q HN 0.735 nan 8.270 nan 0.000 0.441 437 F N -0.226 119.771 119.950 0.079 0.000 2.662 437 F HA 0.640 5.167 4.527 0.000 0.000 0.312 437 F C -2.003 173.838 175.800 0.068 0.000 1.113 437 F CA -1.399 56.644 58.000 0.071 0.000 0.951 437 F CB 0.842 39.884 39.000 0.070 0.000 1.344 437 F HN 0.212 nan 8.300 nan 0.000 0.462 438 L N 1.580 122.976 121.223 0.288 0.000 2.376 438 L HA 0.576 4.916 4.340 -0.000 0.000 0.267 438 L C -0.347 176.724 176.870 0.335 0.000 1.035 438 L CA -0.307 54.623 54.840 0.151 0.000 0.800 438 L CB 1.299 43.407 42.059 0.083 0.000 1.290 438 L HN 0.764 nan 8.230 nan 0.000 0.462 439 D N -1.041 119.480 120.400 0.201 0.000 2.666 439 D HA 0.431 5.071 4.640 -0.000 0.000 0.252 439 D C 1.126 177.503 176.300 0.127 0.000 1.143 439 D CA -0.558 53.579 54.000 0.227 0.000 1.096 439 D CB 1.071 42.016 40.800 0.241 0.000 1.260 439 D HN 0.237 nan 8.370 nan 0.000 0.633 440 R N -0.017 120.547 120.500 0.107 0.000 2.057 440 R HA 0.032 4.371 4.340 -0.000 0.000 0.229 440 R C 1.318 177.649 176.300 0.052 0.000 1.136 440 R CA 0.796 56.937 56.100 0.067 0.000 0.952 440 R CB -0.183 30.150 30.300 0.056 0.000 0.848 440 R HN 0.351 nan 8.270 nan 0.000 0.430 441 N N 0.277 119.010 118.700 0.056 0.000 2.609 441 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 441 N C 0.859 176.381 175.510 0.020 0.000 1.157 441 N CA 1.240 54.312 53.050 0.036 0.000 0.918 441 N CB 0.292 38.803 38.487 0.041 0.000 0.978 441 N HN 0.468 nan 8.380 nan 0.000 0.448 442 G N 1.263 110.079 108.800 0.026 0.000 2.182 442 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 442 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 442 G C -0.571 174.301 174.900 -0.048 0.000 1.042 442 G CA -0.168 44.933 45.100 0.001 0.000 0.775 442 G HN 0.466 nan 8.290 nan 0.000 0.501 443 E N 0.276 120.435 120.200 -0.068 0.000 2.229 443 E HA 0.595 4.945 4.350 -0.000 0.000 0.283 443 E C 0.687 177.006 176.600 -0.469 0.000 1.030 443 E CA 0.027 56.292 56.400 -0.224 0.000 0.836 443 E CB 1.330 30.940 29.700 -0.151 0.000 1.068 443 E HN 0.643 nan 8.360 nan 0.000 0.401 444 A N 4.561 127.093 122.820 -0.480 0.000 2.388 444 A HA 0.308 4.628 4.320 -0.000 0.000 0.257 444 A C -0.555 176.544 177.584 -0.808 0.000 1.095 444 A CA -0.225 51.522 52.037 -0.484 0.000 0.791 444 A CB 0.336 19.178 19.000 -0.262 0.000 1.029 444 A HN 0.629 nan 8.150 nan 0.000 0.489 445 H N 0.183 118.980 119.070 -0.456 0.000 3.016 445 H HA 0.508 5.064 4.556 -0.000 0.000 0.362 445 H C -1.121 173.916 175.328 -0.486 0.000 1.233 445 H CA -0.469 55.268 56.048 -0.519 0.000 1.124 445 H CB 2.050 31.341 29.762 -0.784 0.000 1.850 445 H HN 0.585 nan 8.280 nan 0.000 0.549 446 T N 2.031 116.526 114.554 -0.099 0.000 2.812 446 T HA 0.392 4.742 4.350 -0.000 0.000 0.282 446 T C 0.238 174.983 174.700 0.075 0.000 0.990 446 T CA -0.722 61.371 62.100 -0.011 0.000 0.960 446 T CB 1.936 70.811 68.868 0.011 0.000 0.948 446 T HN 0.353 nan 8.240 nan 0.000 0.438 447 R N 2.068 122.667 120.500 0.165 0.000 2.643 447 R HA 0.604 4.944 4.340 -0.000 0.000 0.272 447 R C -0.831 175.538 176.300 0.116 0.000 0.995 447 R CA -0.670 55.538 56.100 0.181 0.000 1.032 447 R CB 1.193 31.657 30.300 0.272 0.000 1.126 447 R HN 0.692 nan 8.270 nan 0.000 0.505 448 Q N 1.671 121.524 119.800 0.088 0.000 2.345 448 Q HA 0.427 4.767 4.340 -0.000 0.000 0.275 448 Q C -1.979 174.052 176.000 0.052 0.000 1.063 448 Q CA -0.680 55.163 55.803 0.066 0.000 0.819 448 Q CB 2.146 30.915 28.738 0.052 0.000 1.356 448 Q HN 0.781 nan 8.270 nan 0.000 0.418 449 S N 2.220 117.948 115.700 0.047 0.000 2.607 449 S HA 0.606 5.076 4.470 -0.000 0.000 0.273 449 S C -1.371 173.231 174.600 0.005 0.000 1.148 449 S CA -0.901 57.316 58.200 0.027 0.000 0.833 449 S CB 2.013 65.233 63.200 0.033 0.000 1.130 449 S HN 0.597 nan 8.310 nan 0.000 0.470 450 Q N 0.724 120.502 119.800 -0.036 0.000 2.333 450 Q HA 0.621 4.960 4.340 -0.000 0.000 0.265 450 Q C -1.144 174.753 176.000 -0.172 0.000 0.989 450 Q CA -0.120 55.624 55.803 -0.099 0.000 0.842 450 Q CB 1.837 30.518 28.738 -0.095 0.000 1.262 450 Q HN 0.719 nan 8.270 nan 0.000 0.451 451 E N 0.724 120.706 120.200 -0.364 0.000 2.222 451 E HA 0.669 5.019 4.350 -0.000 0.000 0.267 451 E C -1.022 175.220 176.600 -0.597 0.000 0.884 451 E CA -0.566 55.551 56.400 -0.472 0.000 0.764 451 E CB 1.778 31.172 29.700 -0.509 0.000 1.169 451 E HN 0.466 nan 8.360 nan 0.000 0.413 452 S N 2.273 117.810 115.700 -0.271 0.000 2.500 452 S HA 0.597 5.067 4.470 -0.000 0.000 0.301 452 S C -0.607 173.962 174.600 -0.052 0.000 1.092 452 S CA -0.831 57.288 58.200 -0.135 0.000 1.030 452 S CB 1.401 64.584 63.200 -0.029 0.000 1.031 452 S HN 0.351 nan 8.310 nan 0.000 0.483 453 R N 1.125 121.641 120.500 0.026 0.000 2.673 453 R HA 0.628 4.968 4.340 -0.000 0.000 0.281 453 R C -1.633 174.640 176.300 -0.045 0.000 0.991 453 R CA -0.714 55.351 56.100 -0.058 0.000 0.896 453 R CB 2.006 32.288 30.300 -0.030 0.000 1.201 453 R HN 0.417 nan 8.270 nan 0.000 0.457 454 V N 2.204 122.014 119.914 -0.174 0.000 2.417 454 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 454 V C -0.954 175.009 176.094 -0.219 0.000 1.024 454 V CA -0.797 61.474 62.300 -0.048 0.000 0.861 454 V CB 1.212 33.066 31.823 0.051 0.000 0.985 454 V HN 0.641 nan 8.190 nan 0.000 0.436 455 W N 2.286 123.613 121.300 0.044 0.000 2.632 455 W HA 0.689 5.349 4.660 -0.000 0.000 0.328 455 W C 0.279 177.006 176.519 0.347 0.000 1.044 455 W CA -0.401 57.001 57.345 0.096 0.000 1.225 455 W CB 1.964 31.301 29.460 -0.205 0.000 1.396 455 W HN 0.496 nan 8.180 nan 0.000 0.499 456 S N 2.628 118.727 115.700 0.666 0.000 2.502 456 S HA 0.398 4.868 4.470 -0.000 0.000 0.304 456 S C -0.780 174.039 174.600 0.364 0.000 1.097 456 S CA -0.874 57.623 58.200 0.496 0.000 1.045 456 S CB 0.670 64.006 63.200 0.227 0.000 1.019 456 S HN 0.440 nan 8.310 nan 0.000 0.481 457 K N 4.034 124.391 120.400 -0.072 0.000 2.262 457 K HA 0.250 4.570 4.320 -0.000 0.000 0.288 457 K C -0.739 175.729 176.600 -0.220 0.000 1.090 457 K CA -0.056 55.917 56.287 -0.524 0.000 0.918 457 K CB 0.090 32.014 32.500 -0.960 0.000 1.139 457 K HN 0.472 nan 8.250 nan 0.000 0.462 458 K N 3.694 124.017 120.400 -0.128 0.000 2.425 458 K HA 0.116 4.436 4.320 -0.000 0.000 0.259 458 K C -0.584 175.966 176.600 -0.083 0.000 0.978 458 K CA -0.593 55.651 56.287 -0.072 0.000 0.883 458 K CB 1.542 34.034 32.500 -0.014 0.000 1.110 458 K HN 0.586 nan 8.250 nan 0.000 0.436 459 Q N 1.000 120.747 119.800 -0.088 0.000 2.475 459 Q HA -0.293 4.047 4.340 -0.000 0.000 0.280 459 Q C 0.595 176.538 176.000 -0.096 0.000 1.234 459 Q CA 0.910 56.667 55.803 -0.076 0.000 0.873 459 Q CB -1.240 27.469 28.738 -0.048 0.000 1.256 459 Q HN 1.239 nan 8.270 nan 0.000 0.475 460 G N -0.554 108.154 108.800 -0.153 0.000 2.317 460 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.227 460 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.227 460 G C 0.097 174.870 174.900 -0.211 0.000 1.042 460 G CA 0.213 45.208 45.100 -0.176 0.000 0.623 460 G HN 0.298 nan 8.290 nan 0.000 0.509 461 R N -0.441 119.974 120.500 -0.142 0.000 2.428 461 R HA 0.445 4.785 4.340 -0.000 0.000 0.294 461 R C -0.663 175.615 176.300 -0.036 0.000 1.000 461 R CA -0.660 55.397 56.100 -0.071 0.000 0.960 461 R CB 0.925 31.230 30.300 0.009 0.000 1.076 461 R HN 0.260 nan 8.270 nan 0.000 0.475 462 W N 3.205 124.541 121.300 0.059 0.000 2.345 462 W HA 0.247 4.907 4.660 -0.000 0.000 0.308 462 W C 0.132 176.850 176.519 0.331 0.000 1.273 462 W CA -0.473 56.960 57.345 0.146 0.000 1.243 462 W CB 1.129 30.579 29.460 -0.017 0.000 1.260 462 W HN 0.265 nan 8.180 nan 0.000 0.509 463 V N 2.111 122.435 119.914 0.684 0.000 2.735 463 V HA 0.480 4.600 4.120 -0.000 0.000 0.310 463 V C -0.493 175.725 176.094 0.206 0.000 1.061 463 V CA -1.696 60.859 62.300 0.424 0.000 0.913 463 V CB 1.031 32.952 31.823 0.164 0.000 1.005 463 V HN 0.574 nan 8.190 nan 0.000 0.428 464 C N 5.080 124.156 119.300 -0.373 0.000 2.464 464 C HA 0.585 5.045 4.460 -0.000 0.000 0.370 464 C C 1.630 176.387 174.990 -0.388 0.000 1.267 464 C CA 0.423 58.916 59.018 -0.876 0.000 1.781 464 C CB -0.372 26.640 27.740 -1.214 0.000 2.431 464 C HN 1.192 nan 8.230 nan 0.000 0.556 465 V N 2.775 122.541 119.914 -0.247 0.000 3.471 465 V HA 0.317 4.436 4.120 -0.000 0.000 0.258 465 V C 0.414 176.485 176.094 -0.038 0.000 1.192 465 V CA 0.901 63.143 62.300 -0.095 0.000 1.116 465 V CB -1.029 30.786 31.823 -0.014 0.000 0.792 465 V HN 0.942 nan 8.190 nan 0.000 0.459 466 H N -0.858 118.090 119.070 -0.204 0.000 3.026 466 H HA 0.711 5.267 4.556 -0.000 0.000 0.352 466 H C -1.500 173.737 175.328 -0.152 0.000 1.090 466 H CA -0.046 55.910 56.048 -0.154 0.000 1.268 466 H CB 2.010 31.707 29.762 -0.109 0.000 1.816 466 H HN 0.124 nan 8.280 nan 0.000 0.518 467 V N 5.629 125.071 119.914 -0.787 0.000 2.769 467 V HA 0.509 4.629 4.120 -0.000 0.000 0.312 467 V C -1.516 174.290 176.094 -0.479 0.000 1.061 467 V CA -0.408 61.604 62.300 -0.481 0.000 0.931 467 V CB 1.817 33.484 31.823 -0.260 0.000 1.010 467 V HN 1.026 nan 8.190 nan 0.000 0.433 468 H N 5.475 124.396 119.070 -0.249 0.000 3.018 468 H HA 0.571 5.127 4.556 -0.000 0.000 0.334 468 H C -0.764 174.534 175.328 -0.050 0.000 0.983 468 H CA -0.779 55.236 56.048 -0.056 0.000 1.363 468 H CB 1.063 30.881 29.762 0.095 0.000 1.668 468 H HN 0.699 nan 8.280 nan 0.000 0.513 469 R N 3.414 124.088 120.500 0.290 0.000 2.534 469 R HA 0.384 4.724 4.340 -0.000 0.000 0.301 469 R C -1.238 175.156 176.300 0.157 0.000 0.961 469 R CA -0.475 55.706 56.100 0.133 0.000 0.871 469 R CB 1.699 32.037 30.300 0.062 0.000 1.170 469 R HN 0.745 nan 8.270 nan 0.000 0.446 470 S N 1.589 117.324 115.700 0.058 0.000 2.632 470 S HA 0.623 5.093 4.470 -0.000 0.000 0.289 470 S C -0.567 174.039 174.600 0.010 0.000 1.115 470 S CA -0.465 57.757 58.200 0.036 0.000 0.889 470 S CB 1.862 65.061 63.200 -0.001 0.000 1.116 470 S HN 0.740 nan 8.310 nan 0.000 0.486 471 T N 0.000 114.559 114.554 0.009 0.000 3.816 471 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 471 T CA 0.000 62.106 62.100 0.009 0.000 1.349 471 T CB 0.000 68.870 68.868 0.003 0.000 0.612 471 T HN 0.000 nan 8.240 nan 0.000 0.658