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 2chd_1_A DATA FIRST_RESID 382 DATA SEQUENCE TLGALEFSLL YDQDNSNLQC TIIRAKGLKP MDSNGLADPY VKLHLLPGAS DATA SEQUENCE KSNKLRTKTL RNTRNPVWNE TLQYHGITEE DMQRKTLRIS VCDEDKFGHN DATA SEQUENCE EFIGETRFSL KKLKANQRKN FNICLERVI 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 382 T HA 0.000 nan 4.350 nan 0.000 0.228 382 T C 0.000 174.697 174.700 -0.005 0.000 1.109 382 T CA 0.000 62.101 62.100 0.002 0.000 1.349 382 T CB 0.000 68.870 68.868 0.003 0.000 0.612 383 L N 1.147 122.364 121.223 -0.010 0.000 2.341 383 L HA 0.460 4.800 4.340 -0.000 0.000 0.214 383 L C 1.302 178.157 176.870 -0.025 0.000 1.115 383 L CA 0.913 55.735 54.840 -0.030 0.000 0.820 383 L CB -0.025 42.003 42.059 -0.052 0.000 0.944 383 L HN 0.484 nan 8.230 nan 0.000 0.452 384 G N -0.606 108.192 108.800 -0.003 0.000 2.375 384 G HA2 0.280 4.240 3.960 -0.000 0.000 0.663 384 G HA3 0.280 4.240 3.960 -0.000 0.000 0.663 384 G C -1.458 173.462 174.900 0.033 0.000 1.391 384 G CA -0.474 44.633 45.100 0.012 0.000 0.949 384 G HN 0.196 nan 8.290 nan 0.000 0.646 385 A N -0.190 122.661 122.820 0.052 0.000 2.350 385 A HA 0.931 5.251 4.320 -0.000 0.000 0.324 385 A C -0.699 176.955 177.584 0.116 0.000 1.118 385 A CA -0.564 51.519 52.037 0.077 0.000 0.783 385 A CB 1.849 20.887 19.000 0.063 0.000 1.236 385 A HN 2.110 nan 8.150 nan 0.000 0.457 386 L N 0.985 122.304 121.223 0.161 0.000 2.362 386 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 386 L C -0.320 176.724 176.870 0.290 0.000 0.998 386 L CA -0.110 54.871 54.840 0.236 0.000 0.820 386 L CB 1.855 44.047 42.059 0.221 0.000 1.270 386 L HN 0.803 nan 8.230 nan 0.000 0.415 387 E N 4.474 124.839 120.200 0.275 0.000 2.156 387 E HA 0.612 4.962 4.350 -0.000 0.000 0.279 387 E C -1.631 175.165 176.600 0.327 0.000 0.965 387 E CA -0.520 56.006 56.400 0.210 0.000 0.789 387 E CB 0.908 30.692 29.700 0.141 0.000 1.098 387 E HN 0.483 nan 8.360 nan 0.000 0.397 388 F N 0.634 120.638 119.950 0.091 0.000 2.686 388 F HA 0.625 5.151 4.527 -0.001 0.000 0.311 388 F C -1.057 174.825 175.800 0.136 0.000 1.128 388 F CA -1.097 56.932 58.000 0.048 0.000 0.946 388 F CB 1.595 40.547 39.000 -0.081 0.000 1.336 388 F HN 0.218 nan 8.300 nan 0.000 0.457 389 S N 1.686 117.515 115.700 0.215 0.000 2.557 389 S HA 0.815 5.285 4.470 -0.000 0.000 0.291 389 S C -1.449 173.283 174.600 0.221 0.000 1.116 389 S CA -0.628 57.678 58.200 0.176 0.000 0.992 389 S CB 1.053 64.315 63.200 0.103 0.000 1.028 389 S HN 0.726 nan 8.310 nan 0.000 0.484 390 L N 4.159 125.532 121.223 0.250 0.000 2.346 390 L HA 0.763 5.103 4.340 -0.000 0.000 0.274 390 L C -1.068 175.908 176.870 0.176 0.000 1.007 390 L CA -1.041 53.926 54.840 0.210 0.000 0.818 390 L CB 1.766 43.956 42.059 0.219 0.000 1.284 390 L HN 0.556 nan 8.230 nan 0.000 0.424 391 L N 2.854 124.177 121.223 0.166 0.000 2.470 391 L HA 0.437 4.777 4.340 -0.000 0.000 0.268 391 L C -1.525 175.475 176.870 0.218 0.000 0.964 391 L CA -0.302 54.631 54.840 0.156 0.000 0.839 391 L CB 1.704 43.823 42.059 0.099 0.000 1.276 391 L HN 0.404 nan 8.230 nan 0.000 0.403 392 Y N 4.074 124.420 120.300 0.077 0.000 2.518 392 Y HA 0.384 4.933 4.550 -0.002 0.000 0.344 392 Y C -0.314 175.616 175.900 0.050 0.000 0.982 392 Y CA -1.103 57.037 58.100 0.066 0.000 1.234 392 Y CB 0.556 39.062 38.460 0.077 0.000 1.114 392 Y HN 0.721 nan 8.280 nan 0.000 0.515 393 D N 4.954 125.232 120.400 -0.202 0.000 2.470 393 D HA 0.018 4.658 4.640 -0.000 0.000 0.226 393 D C 1.089 177.055 176.300 -0.558 0.000 1.196 393 D CA 0.303 54.135 54.000 -0.280 0.000 0.979 393 D CB 0.489 41.228 40.800 -0.103 0.000 1.059 393 D HN 0.836 nan 8.370 nan 0.000 0.515 394 Q N 2.251 121.575 119.800 -0.794 0.000 2.124 394 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 394 Q C 0.518 176.316 176.000 -0.336 0.000 0.977 394 Q CA 1.239 56.499 55.803 -0.905 0.000 0.850 394 Q CB 0.275 28.688 28.738 -0.541 0.000 0.901 394 Q HN 0.377 nan 8.270 nan 0.000 0.429 395 D N 0.276 120.555 120.400 -0.201 0.000 2.263 395 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 395 D C 0.395 176.662 176.300 -0.056 0.000 0.971 395 D CA 0.980 54.925 54.000 -0.091 0.000 0.867 395 D CB -0.141 40.623 40.800 -0.060 0.000 0.929 395 D HN 0.403 nan 8.370 nan 0.000 0.492 396 N N -0.710 117.948 118.700 -0.070 0.000 2.214 396 N HA 0.064 4.804 4.740 -0.000 0.000 0.214 396 N C -0.555 174.984 175.510 0.048 0.000 1.132 396 N CA -0.031 53.021 53.050 0.002 0.000 0.856 396 N CB 0.670 39.171 38.487 0.024 0.000 1.020 396 N HN -0.261 nan 8.380 nan 0.000 0.509 397 S N 0.869 116.574 115.700 0.009 0.000 3.559 397 S HA -0.250 4.220 4.470 -0.000 0.000 0.369 397 S C -0.536 174.175 174.600 0.186 0.000 0.987 397 S CA 0.500 58.775 58.200 0.124 0.000 1.187 397 S CB -1.582 61.704 63.200 0.144 0.000 0.914 397 S HN 0.646 nan 8.310 nan 0.000 0.480 398 N N 0.247 119.016 118.700 0.116 0.000 2.461 398 N HA 0.479 5.219 4.740 -0.000 0.000 0.284 398 N C -1.157 174.463 175.510 0.185 0.000 1.049 398 N CA -0.708 52.378 53.050 0.060 0.000 0.889 398 N CB 0.864 39.331 38.487 -0.032 0.000 1.365 398 N HN 0.218 nan 8.380 nan 0.000 0.499 399 L N 3.721 125.078 121.223 0.224 0.000 2.262 399 L HA 0.352 4.692 4.340 -0.000 0.000 0.288 399 L C -0.591 176.369 176.870 0.150 0.000 1.035 399 L CA -0.148 54.850 54.840 0.263 0.000 0.820 399 L CB 0.903 43.092 42.059 0.217 0.000 1.204 399 L HN 0.488 nan 8.230 nan 0.000 0.424 400 Q N 5.068 124.940 119.800 0.119 0.000 2.331 400 Q HA 0.337 4.677 4.340 -0.000 0.000 0.257 400 Q C -0.933 175.125 176.000 0.096 0.000 0.957 400 Q CA -0.370 55.473 55.803 0.068 0.000 0.923 400 Q CB 1.756 30.524 28.738 0.050 0.000 1.212 400 Q HN 0.707 nan 8.270 nan 0.000 0.443 401 C N 3.436 122.777 119.300 0.069 0.000 2.291 401 C HA 0.386 4.846 4.460 -0.000 0.000 0.322 401 C C 0.031 175.051 174.990 0.050 0.000 1.205 401 C CA -0.229 58.835 59.018 0.076 0.000 1.495 401 C CB -0.119 27.652 27.740 0.051 0.000 2.127 401 C HN 0.753 nan 8.230 nan 0.000 0.452 402 T N 7.652 122.264 114.554 0.097 0.000 2.723 402 T HA 0.330 4.680 4.350 -0.000 0.000 0.297 402 T C 0.182 174.960 174.700 0.130 0.000 0.925 402 T CA -0.052 62.106 62.100 0.096 0.000 1.030 402 T CB -0.033 68.895 68.868 0.100 0.000 0.905 402 T HN 0.535 nan 8.240 nan 0.000 0.502 403 I N 5.127 125.744 120.570 0.079 0.000 2.312 403 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 403 I C 1.048 177.296 176.117 0.218 0.000 1.031 403 I CA -0.445 60.902 61.300 0.078 0.000 1.293 403 I CB 0.499 38.407 38.000 -0.153 0.000 1.403 403 I HN 0.658 nan 8.210 nan 0.000 0.484 404 I N 6.156 126.892 120.570 0.277 0.000 2.594 404 I HA 0.080 4.250 4.170 -0.000 0.000 0.237 404 I C 0.834 177.139 176.117 0.314 0.000 1.071 404 I CA 0.523 61.976 61.300 0.255 0.000 1.427 404 I CB 0.178 38.284 38.000 0.177 0.000 1.218 404 I HN 0.605 nan 8.210 nan 0.000 0.444 405 R N 0.482 121.183 120.500 0.334 0.000 2.690 405 R HA 0.776 5.116 4.340 -0.000 0.000 0.269 405 R C -1.724 174.743 176.300 0.279 0.000 1.037 405 R CA -0.897 55.338 56.100 0.225 0.000 0.877 405 R CB 1.541 31.882 30.300 0.070 0.000 1.255 405 R HN -0.014 nan 8.270 nan 0.000 0.467 406 A N 1.564 124.467 122.820 0.138 0.000 2.355 406 A HA 0.704 5.024 4.320 -0.000 0.000 0.324 406 A C -1.065 176.535 177.584 0.026 0.000 1.117 406 A CA -0.931 51.194 52.037 0.147 0.000 0.785 406 A CB 1.599 20.740 19.000 0.235 0.000 1.254 406 A HN 0.635 nan 8.150 nan 0.000 0.453 407 K N 0.383 120.807 120.400 0.040 0.000 2.324 407 K HA 0.547 4.867 4.320 -0.000 0.000 0.253 407 K C 0.369 176.974 176.600 0.008 0.000 0.932 407 K CA -0.120 56.172 56.287 0.008 0.000 0.799 407 K CB 1.882 34.391 32.500 0.014 0.000 1.154 407 K HN 1.646 nan 8.250 nan 0.000 0.425 408 G N 2.611 111.406 108.800 -0.008 0.000 2.273 408 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 408 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 408 G C 0.044 174.941 174.900 -0.006 0.000 1.047 408 G CA -0.129 44.967 45.100 -0.007 0.000 0.869 408 G HN 0.481 nan 8.290 nan 0.000 0.502 409 L N -0.350 120.868 121.223 -0.008 0.000 2.525 409 L HA 0.152 4.492 4.340 -0.000 0.000 0.278 409 L C 1.308 178.168 176.870 -0.016 0.000 1.218 409 L CA 0.189 55.023 54.840 -0.010 0.000 0.878 409 L CB 0.551 42.609 42.059 -0.002 0.000 1.127 409 L HN 0.263 nan 8.230 nan 0.000 0.492 410 K N 4.951 125.337 120.400 -0.024 0.000 2.322 410 K HA 0.232 4.552 4.320 -0.000 0.000 0.283 410 K C -2.224 174.367 176.600 -0.015 0.000 1.042 410 K CA -1.554 54.722 56.287 -0.019 0.000 0.958 410 K CB 0.781 33.266 32.500 -0.025 0.000 0.984 410 K HN 0.215 nan 8.250 nan 0.000 0.473 411 P HA -0.074 nan 4.420 nan 0.000 0.263 411 P C -0.153 177.149 177.300 0.004 0.000 1.195 411 P CA 0.315 63.415 63.100 0.001 0.000 0.762 411 P CB 0.586 32.287 31.700 0.002 0.000 0.799 412 M N 0.479 120.085 119.600 0.010 0.000 2.332 412 M HA 0.211 4.691 4.480 -0.000 0.000 0.209 412 M C 0.245 176.561 176.300 0.027 0.000 1.547 412 M CA -0.165 55.145 55.300 0.017 0.000 1.863 412 M CB -0.849 31.761 32.600 0.018 0.000 1.098 412 M HN 0.161 nan 8.290 nan 0.000 0.896 413 D N 1.767 122.190 120.400 0.038 0.000 2.531 413 D HA 0.014 4.654 4.640 -0.000 0.000 0.239 413 D C 0.743 177.067 176.300 0.040 0.000 1.144 413 D CA 0.444 54.471 54.000 0.045 0.000 0.869 413 D CB 0.956 41.792 40.800 0.061 0.000 1.160 413 D HN 0.272 nan 8.370 nan 0.000 0.484 414 S N 3.100 118.821 115.700 0.036 0.000 2.399 414 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 414 S C 1.237 175.860 174.600 0.038 0.000 1.022 414 S CA 0.680 58.899 58.200 0.032 0.000 0.983 414 S CB -0.031 63.186 63.200 0.028 0.000 0.803 414 S HN 0.524 nan 8.310 nan 0.000 0.480 415 N N 0.998 119.728 118.700 0.050 0.000 2.322 415 N HA 0.179 4.919 4.740 -0.000 0.000 0.194 415 N C 0.571 176.124 175.510 0.071 0.000 1.126 415 N CA 0.065 53.152 53.050 0.062 0.000 0.845 415 N CB 0.109 38.643 38.487 0.078 0.000 0.976 415 N HN 0.350 nan 8.380 nan 0.000 0.475 416 G N -0.368 108.470 108.800 0.064 0.000 2.557 416 G HA2 0.634 4.594 3.960 -0.000 0.000 0.292 416 G HA3 0.634 4.594 3.960 -0.000 0.000 0.292 416 G C -0.545 174.386 174.900 0.050 0.000 1.237 416 G CA -0.434 44.708 45.100 0.070 0.000 0.978 416 G HN 0.083 nan 8.290 nan 0.000 0.498 417 L N -0.492 120.763 121.223 0.054 0.000 2.341 417 L HA 0.561 4.901 4.340 -0.000 0.000 0.267 417 L C 0.541 177.438 176.870 0.045 0.000 1.009 417 L CA -1.194 53.669 54.840 0.038 0.000 0.819 417 L CB 2.385 44.462 42.059 0.030 0.000 1.323 417 L HN 0.572 nan 8.230 nan 0.000 0.425 418 A N 0.823 123.661 122.820 0.029 0.000 3.118 418 A HA 0.272 4.592 4.320 -0.000 0.000 0.256 418 A C -0.660 176.947 177.584 0.037 0.000 1.667 418 A CA -0.159 51.894 52.037 0.027 0.000 1.338 418 A CB -0.926 18.076 19.000 0.004 0.000 1.127 418 A HN 0.588 nan 8.150 nan 0.000 0.634 419 D N 2.268 122.715 120.400 0.078 0.000 2.460 419 D HA 0.304 4.944 4.640 -0.000 0.000 0.268 419 D C -2.740 173.693 176.300 0.222 0.000 1.153 419 D CA -1.253 52.814 54.000 0.112 0.000 0.929 419 D CB 1.521 42.381 40.800 0.100 0.000 1.015 419 D HN 0.261 nan 8.370 nan 0.000 0.502 420 P HA 0.254 nan 4.420 nan 0.000 0.284 420 P C -1.021 176.682 177.300 0.672 0.000 1.253 420 P CA -0.495 62.820 63.100 0.358 0.000 0.800 420 P CB 0.814 32.688 31.700 0.289 0.000 0.961 421 Y N -0.247 120.264 120.300 0.351 0.000 2.638 421 Y HA 0.732 5.282 4.550 -0.000 0.000 0.339 421 Y C -1.350 174.438 175.900 -0.186 0.000 1.084 421 Y CA -1.698 56.503 58.100 0.169 0.000 1.068 421 Y CB 0.537 39.042 38.460 0.074 0.000 1.294 421 Y HN 0.063 nan 8.280 nan 0.000 0.480 422 V N 2.013 121.631 119.914 -0.494 0.000 2.513 422 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 422 V C -0.644 175.309 176.094 -0.236 0.000 1.035 422 V CA -1.168 60.819 62.300 -0.521 0.000 0.889 422 V CB 1.559 32.913 31.823 -0.782 0.000 0.988 422 V HN 0.721 nan 8.190 nan 0.000 0.440 423 K N 4.240 124.536 120.400 -0.174 0.000 2.274 423 K HA 0.633 4.953 4.320 -0.000 0.000 0.262 423 K C -1.457 175.106 176.600 -0.063 0.000 0.961 423 K CA -0.765 55.490 56.287 -0.054 0.000 0.833 423 K CB 1.729 34.242 32.500 0.022 0.000 1.102 423 K HN 0.275 nan 8.250 nan 0.000 0.436 424 L N 2.948 124.152 121.223 -0.033 0.000 2.317 424 L HA 0.358 4.698 4.340 -0.000 0.000 0.281 424 L C -0.535 176.433 176.870 0.163 0.000 1.024 424 L CA -0.428 54.437 54.840 0.042 0.000 0.810 424 L CB 0.957 43.054 42.059 0.063 0.000 1.240 424 L HN 0.577 nan 8.230 nan 0.000 0.427 425 H N 3.863 122.971 119.070 0.064 0.000 2.840 425 H HA 0.436 4.992 4.556 0.000 0.000 0.340 425 H C -1.405 173.913 175.328 -0.016 0.000 1.004 425 H CA -0.768 55.310 56.048 0.050 0.000 1.288 425 H CB 1.550 31.316 29.762 0.007 0.000 1.607 425 H HN 0.242 nan 8.280 nan 0.000 0.522 426 L N 6.209 127.552 121.223 0.200 0.000 2.290 426 L HA 0.336 4.676 4.340 -0.000 0.000 0.284 426 L C -0.371 176.474 176.870 -0.041 0.000 1.078 426 L CA -0.092 54.712 54.840 -0.060 0.000 0.815 426 L CB 0.461 42.341 42.059 -0.298 0.000 1.162 426 L HN 0.490 nan 8.230 nan 0.000 0.435 427 L N 6.225 127.365 121.223 -0.139 0.000 2.362 427 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 427 L C -2.171 174.625 176.870 -0.122 0.000 1.002 427 L CA -1.749 52.988 54.840 -0.171 0.000 0.818 427 L CB 2.049 43.958 42.059 -0.250 0.000 1.298 427 L HN 0.438 nan 8.230 nan 0.000 0.420 428 P HA 0.472 nan 4.420 nan 0.000 0.276 428 P C -0.543 176.728 177.300 -0.049 0.000 1.252 428 P CA -0.238 62.812 63.100 -0.083 0.000 0.802 428 P CB 1.585 33.248 31.700 -0.062 0.000 1.035 429 G N -1.509 107.287 108.800 -0.007 0.000 2.579 429 G HA2 0.396 4.356 3.960 -0.000 0.000 0.292 429 G HA3 0.396 4.356 3.960 -0.000 0.000 0.292 429 G C 0.357 175.294 174.900 0.063 0.000 1.484 429 G CA -0.070 45.048 45.100 0.031 0.000 0.813 429 G HN 0.340 nan 8.290 nan 0.000 0.515 430 A N 0.146 122.994 122.820 0.047 0.000 2.245 430 A HA 0.351 4.671 4.320 -0.000 0.000 0.217 430 A C 1.693 179.304 177.584 0.045 0.000 1.171 430 A CA 2.403 54.463 52.037 0.038 0.000 0.688 430 A CB -0.905 18.114 19.000 0.032 0.000 0.781 430 A HN 2.609 nan 8.150 nan 0.000 0.479 431 S N -2.520 113.225 115.700 0.074 0.000 3.569 431 S HA -0.284 4.186 4.470 -0.000 0.000 0.635 431 S C 1.143 175.749 174.600 0.010 0.000 2.396 431 S CA 1.067 59.297 58.200 0.050 0.000 2.612 431 S CB -1.058 62.165 63.200 0.038 0.000 0.331 431 S HN 0.957 nan 8.310 nan 0.000 1.764 432 K N -0.786 119.602 120.400 -0.021 0.000 8.712 432 K HA -0.360 3.960 4.320 -0.000 0.000 0.470 432 K C 1.703 178.303 176.600 -0.000 0.000 0.547 432 K CA 2.808 59.085 56.287 -0.017 0.000 1.579 432 K CB -2.077 30.423 32.500 0.001 0.000 0.837 432 K HN 1.076 nan 8.250 nan 0.000 1.053 433 S N 1.392 117.111 115.700 0.031 0.000 2.462 433 S HA -0.130 4.340 4.470 -0.000 0.000 0.243 433 S C 1.276 175.954 174.600 0.131 0.000 1.003 433 S CA 1.560 59.801 58.200 0.069 0.000 0.970 433 S CB -0.307 62.933 63.200 0.067 0.000 0.762 433 S HN 0.297 nan 8.310 nan 0.000 0.510 434 N N 0.866 119.626 118.700 0.099 0.000 2.280 434 N HA 0.134 4.874 4.740 -0.000 0.000 0.192 434 N C -0.600 175.037 175.510 0.212 0.000 1.109 434 N CA 0.290 53.437 53.050 0.161 0.000 0.855 434 N CB 0.363 38.926 38.487 0.126 0.000 0.974 434 N HN 0.474 nan 8.380 nan 0.000 0.482 435 K N 0.863 121.298 120.400 0.057 0.000 2.244 435 K HA 0.545 4.865 4.320 -0.000 0.000 0.260 435 K C -0.623 175.958 176.600 -0.032 0.000 0.951 435 K CA -0.217 56.047 56.287 -0.038 0.000 0.826 435 K CB 2.332 34.712 32.500 -0.200 0.000 1.108 435 K HN -0.114 nan 8.250 nan 0.000 0.433 436 L N 1.770 122.948 121.223 -0.075 0.000 2.350 436 L HA 0.622 4.962 4.340 -0.000 0.000 0.260 436 L C -0.710 176.096 176.870 -0.106 0.000 1.015 436 L CA -1.043 53.696 54.840 -0.168 0.000 0.821 436 L CB 2.365 44.190 42.059 -0.390 0.000 1.370 436 L HN 0.553 nan 8.230 nan 0.000 0.416 437 R N 0.186 120.628 120.500 -0.095 0.000 2.604 437 R HA 0.537 4.876 4.340 -0.000 0.000 0.281 437 R C -0.733 175.521 176.300 -0.078 0.000 1.020 437 R CA -0.404 55.668 56.100 -0.046 0.000 0.899 437 R CB 2.137 32.436 30.300 -0.002 0.000 1.205 437 R HN 0.789 nan 8.270 nan 0.000 0.450 438 T N 0.531 115.017 114.554 -0.113 0.000 2.754 438 T HA 0.177 4.527 4.350 -0.000 0.000 0.286 438 T C 0.221 174.919 174.700 -0.003 0.000 0.997 438 T CA -0.804 61.221 62.100 -0.126 0.000 0.982 438 T CB 0.605 69.227 68.868 -0.410 0.000 1.027 438 T HN 0.621 nan 8.240 nan 0.000 0.529 439 K N 0.505 120.954 120.400 0.082 0.000 2.380 439 K HA 0.088 4.408 4.320 -0.000 0.000 0.267 439 K C -0.618 176.146 176.600 0.272 0.000 0.990 439 K CA -0.204 56.165 56.287 0.137 0.000 0.946 439 K CB -0.261 32.328 32.500 0.148 0.000 0.937 439 K HN 0.616 nan 8.250 nan 0.000 0.491 440 T N 3.222 117.882 114.554 0.176 0.000 2.771 440 T HA 0.302 4.652 4.350 -0.000 0.000 0.291 440 T C 0.036 174.851 174.700 0.193 0.000 0.954 440 T CA -0.713 61.529 62.100 0.237 0.000 1.045 440 T CB 0.547 69.454 68.868 0.066 0.000 0.917 440 T HN 0.311 nan 8.240 nan 0.000 0.484 441 L N 2.995 124.345 121.223 0.212 0.000 2.416 441 L HA 0.595 4.935 4.340 -0.000 0.000 0.263 441 L C 0.659 177.547 176.870 0.029 0.000 1.065 441 L CA -0.498 54.367 54.840 0.043 0.000 0.798 441 L CB 0.698 42.678 42.059 -0.132 0.000 1.267 441 L HN 0.527 nan 8.230 nan 0.000 0.467 442 R N 1.086 121.576 120.500 -0.016 0.000 2.513 442 R HA 0.310 4.650 4.340 -0.000 0.000 0.301 442 R C -0.625 175.658 176.300 -0.027 0.000 0.968 442 R CA -0.838 55.255 56.100 -0.010 0.000 0.872 442 R CB 0.919 31.211 30.300 -0.014 0.000 1.177 442 R HN 0.596 nan 8.270 nan 0.000 0.444 443 N N 1.004 119.695 118.700 -0.016 0.000 2.696 443 N HA -0.186 4.554 4.740 -0.000 0.000 0.256 443 N C -1.685 173.803 175.510 -0.037 0.000 1.031 443 N CA 1.383 54.420 53.050 -0.021 0.000 0.730 443 N CB -0.360 38.114 38.487 -0.021 0.000 0.894 443 N HN 0.703 nan 8.380 nan 0.000 0.544 444 T N -0.321 114.205 114.554 -0.047 0.000 2.956 444 T HA 0.520 4.870 4.350 -0.000 0.000 0.312 444 T C 0.632 175.291 174.700 -0.069 0.000 1.151 444 T CA -0.616 61.440 62.100 -0.073 0.000 1.024 444 T CB 0.946 69.741 68.868 -0.122 0.000 1.140 444 T HN 0.290 nan 8.240 nan 0.000 0.473 445 R N 2.320 122.783 120.500 -0.063 0.000 2.362 445 R HA 0.317 4.657 4.340 -0.000 0.000 0.227 445 R C 0.288 176.545 176.300 -0.071 0.000 0.905 445 R CA -0.004 56.065 56.100 -0.052 0.000 1.067 445 R CB 0.351 30.632 30.300 -0.031 0.000 1.078 445 R HN 0.430 nan 8.270 nan 0.000 0.516 446 N N 1.731 120.368 118.700 -0.105 0.000 2.757 446 N HA 0.175 4.915 4.740 -0.000 0.000 0.296 446 N C -2.691 172.688 175.510 -0.218 0.000 1.874 446 N CA -1.009 51.967 53.050 -0.123 0.000 0.885 446 N CB 1.541 39.980 38.487 -0.079 0.000 1.242 446 N HN 0.050 nan 8.380 nan 0.000 0.488 447 P HA 0.107 nan 4.420 nan 0.000 0.271 447 P C -0.134 176.778 177.300 -0.647 0.000 1.216 447 P CA -0.134 62.573 63.100 -0.655 0.000 0.776 447 P CB 1.632 32.588 31.700 -1.240 0.000 0.881 448 V N 4.736 124.360 119.914 -0.483 0.000 2.284 448 V HA 0.117 4.237 4.120 -0.000 0.000 0.274 448 V C 1.132 177.099 176.094 -0.212 0.000 1.023 448 V CA -0.360 61.786 62.300 -0.256 0.000 0.808 448 V CB 0.557 32.313 31.823 -0.112 0.000 1.035 448 V HN 0.690 nan 8.190 nan 0.000 0.445 449 W N 1.650 122.966 121.300 0.027 0.000 2.409 449 W HA -0.008 4.652 4.660 0.001 0.000 0.299 449 W C 1.069 177.602 176.519 0.025 0.000 1.203 449 W CA 0.097 57.458 57.345 0.027 0.000 1.298 449 W CB -0.205 29.273 29.460 0.031 0.000 1.127 449 W HN 0.704 nan 8.180 nan 0.000 0.528 450 N N 1.415 120.279 118.700 0.273 0.000 2.688 450 N HA -0.232 4.508 4.740 -0.000 0.000 0.258 450 N C -0.552 175.045 175.510 0.145 0.000 1.016 450 N CA 1.396 54.544 53.050 0.164 0.000 0.747 450 N CB -1.417 37.130 38.487 0.101 0.000 0.895 450 N HN 0.442 nan 8.380 nan 0.000 0.543 451 E N -0.406 119.888 120.200 0.155 0.000 2.275 451 E HA 0.350 4.700 4.350 -0.000 0.000 0.270 451 E C -1.098 175.534 176.600 0.053 0.000 0.882 451 E CA -0.513 55.947 56.400 0.099 0.000 0.758 451 E CB 1.149 30.913 29.700 0.106 0.000 1.195 451 E HN 0.054 nan 8.360 nan 0.000 0.419 452 T N 4.789 119.364 114.554 0.035 0.000 2.733 452 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 452 T C -0.138 174.548 174.700 -0.022 0.000 0.956 452 T CA -0.380 61.729 62.100 0.016 0.000 0.987 452 T CB 0.164 69.049 68.868 0.029 0.000 0.920 452 T HN 0.327 nan 8.240 nan 0.000 0.470 453 L N 3.792 124.979 121.223 -0.060 0.000 2.309 453 L HA 0.470 4.810 4.340 -0.000 0.000 0.282 453 L C 0.337 177.117 176.870 -0.150 0.000 1.036 453 L CA -0.696 54.064 54.840 -0.133 0.000 0.806 453 L CB 1.316 43.255 42.059 -0.199 0.000 1.220 453 L HN 0.468 nan 8.230 nan 0.000 0.429 454 Q N 2.738 122.429 119.800 -0.181 0.000 2.325 454 Q HA 0.377 4.717 4.340 -0.000 0.000 0.270 454 Q C -1.665 174.200 176.000 -0.224 0.000 1.020 454 Q CA -0.686 55.008 55.803 -0.181 0.000 0.785 454 Q CB 2.401 31.027 28.738 -0.187 0.000 1.259 454 Q HN 0.392 nan 8.270 nan 0.000 0.452 455 Y N 1.648 121.877 120.300 -0.117 0.000 2.404 455 Y HA 0.198 4.749 4.550 0.002 0.000 0.344 455 Y C 0.122 175.947 175.900 -0.125 0.000 0.970 455 Y CA -0.307 57.758 58.100 -0.059 0.000 1.180 455 Y CB 0.510 38.960 38.460 -0.016 0.000 1.138 455 Y HN 0.603 nan 8.280 nan 0.000 0.510 456 H N 0.474 119.657 119.070 0.188 0.000 2.546 456 H HA 0.420 4.976 4.556 0.000 0.000 0.365 456 H C 1.093 176.503 175.328 0.137 0.000 1.220 456 H CA 0.604 56.737 56.048 0.140 0.000 1.386 456 H CB 0.966 30.780 29.762 0.086 0.000 1.510 456 H HN 0.855 nan 8.280 nan 0.000 0.591 457 G N 1.242 110.193 108.800 0.251 0.000 2.160 457 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 457 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 457 G C -0.212 174.772 174.900 0.139 0.000 1.008 457 G CA -0.099 45.100 45.100 0.165 0.000 0.724 457 G HN 0.347 nan 8.290 nan 0.000 0.514 458 I N 2.021 122.692 120.570 0.167 0.000 2.325 458 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 458 I C 1.217 177.456 176.117 0.203 0.000 1.019 458 I CA 0.287 61.662 61.300 0.125 0.000 1.302 458 I CB 0.589 38.641 38.000 0.086 0.000 1.401 458 I HN 0.350 nan 8.210 nan 0.000 0.485 459 T N 1.403 116.022 114.554 0.110 0.000 2.919 459 T HA 0.513 4.863 4.350 -0.000 0.000 0.282 459 T C 1.175 175.927 174.700 0.085 0.000 1.020 459 T CA 0.047 62.236 62.100 0.149 0.000 0.994 459 T CB 1.413 70.333 68.868 0.086 0.000 1.180 459 T HN 0.575 nan 8.240 nan 0.000 0.566 460 E N -0.366 119.906 120.200 0.120 0.000 2.153 460 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 460 E C 2.298 178.896 176.600 -0.003 0.000 0.988 460 E CA 2.157 58.596 56.400 0.066 0.000 0.811 460 E CB -1.783 27.974 29.700 0.095 0.000 0.746 460 E HN 0.966 nan 8.360 nan 0.000 0.466 461 E N 1.700 121.902 120.200 0.003 0.000 2.077 461 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 461 E C 1.967 178.539 176.600 -0.046 0.000 0.989 461 E CA 1.380 57.770 56.400 -0.017 0.000 0.800 461 E CB -0.705 28.991 29.700 -0.005 0.000 0.746 461 E HN 0.667 nan 8.360 nan 0.000 0.452 462 D N -0.126 120.238 120.400 -0.060 0.000 2.144 462 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 462 D C 1.995 178.209 176.300 -0.144 0.000 0.978 462 D CA 1.237 55.177 54.000 -0.099 0.000 0.833 462 D CB -0.154 40.582 40.800 -0.106 0.000 0.961 462 D HN 0.276 nan 8.370 nan 0.000 0.470 463 M N 0.599 120.089 119.600 -0.183 0.000 2.229 463 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 463 M C 2.579 178.796 176.300 -0.139 0.000 1.063 463 M CA 1.121 56.284 55.300 -0.229 0.000 1.114 463 M CB -1.327 31.073 32.600 -0.334 0.000 1.387 463 M HN 0.127 nan 8.290 nan 0.000 0.420 464 Q N 0.471 120.212 119.800 -0.098 0.000 2.083 464 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 464 Q C 2.157 178.110 176.000 -0.078 0.000 0.969 464 Q CA 1.680 57.440 55.803 -0.073 0.000 0.838 464 Q CB -0.743 27.967 28.738 -0.046 0.000 0.900 464 Q HN 0.608 nan 8.270 nan 0.000 0.436 465 R N -0.353 120.099 120.500 -0.080 0.000 2.173 465 R HA 0.141 4.481 4.340 -0.000 0.000 0.208 465 R C 0.417 176.663 176.300 -0.091 0.000 1.035 465 R CA 0.479 56.534 56.100 -0.075 0.000 1.004 465 R CB 0.295 30.557 30.300 -0.064 0.000 0.917 465 R HN 0.315 nan 8.270 nan 0.000 0.462 466 K N 0.500 120.834 120.400 -0.110 0.000 2.118 466 K HA 0.277 4.597 4.320 -0.000 0.000 0.254 466 K C -0.665 175.862 176.600 -0.123 0.000 0.961 466 K CA -0.321 55.894 56.287 -0.120 0.000 0.876 466 K CB 2.128 34.544 32.500 -0.142 0.000 1.077 466 K HN -0.208 nan 8.250 nan 0.000 0.440 467 T N 2.115 116.600 114.554 -0.116 0.000 2.797 467 T HA 0.243 4.593 4.350 -0.000 0.000 0.279 467 T C -0.921 173.729 174.700 -0.083 0.000 0.991 467 T CA -0.690 61.350 62.100 -0.100 0.000 0.979 467 T CB 0.787 69.598 68.868 -0.096 0.000 0.943 467 T HN 0.250 nan 8.240 nan 0.000 0.444 468 L N 4.250 125.452 121.223 -0.034 0.000 2.278 468 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 468 L C 0.313 177.168 176.870 -0.025 0.000 1.072 468 L CA -0.207 54.619 54.840 -0.023 0.000 0.819 468 L CB 0.236 42.307 42.059 0.020 0.000 1.176 468 L HN 0.544 nan 8.230 nan 0.000 0.435 469 R N 5.900 126.383 120.500 -0.029 0.000 2.294 469 R HA 0.607 4.947 4.340 -0.000 0.000 0.319 469 R C -1.283 174.988 176.300 -0.048 0.000 0.984 469 R CA -0.481 55.600 56.100 -0.033 0.000 0.861 469 R CB 0.689 30.969 30.300 -0.033 0.000 1.104 469 R HN 0.776 nan 8.270 nan 0.000 0.451 470 I N 4.451 124.951 120.570 -0.116 0.000 2.382 470 I HA 0.218 4.388 4.170 -0.000 0.000 0.285 470 I C -0.451 175.593 176.117 -0.122 0.000 1.007 470 I CA -0.628 60.551 61.300 -0.202 0.000 1.142 470 I CB 1.837 39.561 38.000 -0.459 0.000 1.289 470 I HN 0.686 nan 8.210 nan 0.000 0.453 471 S N 5.538 121.192 115.700 -0.076 0.000 2.482 471 S HA 0.741 5.211 4.470 -0.000 0.000 0.303 471 S C -0.632 173.883 174.600 -0.141 0.000 1.091 471 S CA -0.741 57.467 58.200 0.013 0.000 1.057 471 S CB 2.142 65.458 63.200 0.192 0.000 1.031 471 S HN 0.247 nan 8.310 nan 0.000 0.485 472 V N 2.186 121.985 119.914 -0.191 0.000 2.398 472 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 472 V C -0.190 175.726 176.094 -0.297 0.000 1.026 472 V CA -0.533 61.618 62.300 -0.247 0.000 0.868 472 V CB 0.580 32.320 31.823 -0.138 0.000 0.982 472 V HN 1.149 nan 8.190 nan 0.000 0.443 473 C N 2.839 121.885 119.300 -0.423 0.000 2.802 473 C HA 0.572 5.032 4.460 -0.000 0.000 0.307 473 C C -0.597 174.231 174.990 -0.269 0.000 1.222 473 C CA -0.838 57.946 59.018 -0.391 0.000 1.580 473 C CB 2.071 29.460 27.740 -0.585 0.000 2.119 473 C HN 0.791 nan 8.230 nan 0.000 0.479 474 D N 1.548 121.934 120.400 -0.022 0.000 2.233 474 D HA 0.261 4.901 4.640 -0.000 0.000 0.240 474 D C -0.249 176.213 176.300 0.269 0.000 1.074 474 D CA 0.040 54.119 54.000 0.132 0.000 0.838 474 D CB 1.307 42.159 40.800 0.087 0.000 1.124 474 D HN 0.590 nan 8.370 nan 0.000 0.475 475 E N 1.956 122.384 120.200 0.379 0.000 2.316 475 E HA 0.082 4.432 4.350 -0.000 0.000 0.275 475 E C -0.159 176.533 176.600 0.154 0.000 1.029 475 E CA -0.658 55.913 56.400 0.286 0.000 0.871 475 E CB 0.718 30.507 29.700 0.148 0.000 1.022 475 E HN 0.407 nan 8.360 nan 0.000 0.418 476 D N 3.199 123.683 120.400 0.140 0.000 2.478 476 D HA 0.030 4.670 4.640 -0.000 0.000 0.274 476 D C 0.431 176.743 176.300 0.021 0.000 1.234 476 D CA -0.171 53.893 54.000 0.106 0.000 1.069 476 D CB 0.506 41.410 40.800 0.173 0.000 1.113 476 D HN 0.327 nan 8.370 nan 0.000 0.571 477 K N -1.351 119.039 120.400 -0.016 0.000 2.283 477 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 477 K C 0.774 177.075 176.600 -0.497 0.000 1.048 477 K CA 0.968 57.101 56.287 -0.257 0.000 0.948 477 K CB -0.240 32.056 32.500 -0.339 0.000 0.742 477 K HN 0.321 nan 8.250 nan 0.000 0.458 478 F N -0.879 119.000 119.950 -0.118 0.000 2.654 478 F HA 0.272 4.799 4.527 -0.000 0.000 0.303 478 F C 1.230 176.788 175.800 -0.403 0.000 1.099 478 F CA -0.063 57.794 58.000 -0.238 0.000 1.270 478 F CB 1.314 40.161 39.000 -0.256 0.000 1.024 478 F HN 0.100 nan 8.300 nan 0.000 0.548 479 G N -0.364 108.347 108.800 -0.148 0.000 2.194 479 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 479 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 479 G C 0.268 175.135 174.900 -0.055 0.000 0.987 479 G CA 0.024 45.046 45.100 -0.130 0.000 0.635 479 G HN 0.490 nan 8.290 nan 0.000 0.520 480 H N 1.027 120.179 119.070 0.137 0.000 2.344 480 H HA 0.628 5.184 4.556 -0.000 0.000 0.333 480 H C 0.836 176.262 175.328 0.164 0.000 1.607 480 H CA 0.103 56.230 56.048 0.132 0.000 1.455 480 H CB 0.495 30.329 29.762 0.120 0.000 1.716 480 H HN 0.519 nan 8.280 nan 0.000 0.646 481 N N -0.479 118.413 118.700 0.320 0.000 2.591 481 N HA 0.122 4.862 4.740 -0.000 0.000 0.263 481 N C -1.533 174.103 175.510 0.211 0.000 1.308 481 N CA -0.780 52.438 53.050 0.281 0.000 0.837 481 N CB 2.850 41.556 38.487 0.365 0.000 1.548 481 N HN 0.671 nan 8.380 nan 0.000 0.493 482 E N 1.077 121.381 120.200 0.174 0.000 2.145 482 E HA 0.256 4.606 4.350 -0.000 0.000 0.270 482 E C -1.251 175.432 176.600 0.139 0.000 0.906 482 E CA -0.742 55.746 56.400 0.147 0.000 0.761 482 E CB 1.177 30.943 29.700 0.109 0.000 1.116 482 E HN 0.420 nan 8.360 nan 0.000 0.408 483 F N 5.798 125.750 119.950 0.003 0.000 2.538 483 F HA 0.165 4.692 4.527 -0.001 0.000 0.371 483 F C 0.314 176.102 175.800 -0.020 0.000 1.087 483 F CA 0.171 58.154 58.000 -0.028 0.000 1.250 483 F CB 0.430 39.420 39.000 -0.018 0.000 1.110 483 F HN 0.549 nan 8.300 nan 0.000 0.570 484 I N 3.659 123.848 120.570 -0.636 0.000 2.522 484 I HA 0.308 4.478 4.170 -0.000 0.000 0.240 484 I C 1.298 176.882 176.117 -0.887 0.000 1.078 484 I CA 0.619 61.590 61.300 -0.547 0.000 1.422 484 I CB -0.460 37.368 38.000 -0.287 0.000 1.188 484 I HN 0.712 nan 8.210 nan 0.000 0.442 485 G N 0.486 108.650 108.800 -1.060 0.000 2.550 485 G HA2 0.511 4.471 3.960 -0.000 0.000 0.293 485 G HA3 0.511 4.471 3.960 -0.000 0.000 0.293 485 G C -1.829 172.837 174.900 -0.389 0.000 1.402 485 G CA -0.428 44.219 45.100 -0.754 0.000 0.784 485 G HN 0.288 nan 8.290 nan 0.000 0.482 486 E N -1.873 118.308 120.200 -0.032 0.000 2.456 486 E HA 0.777 5.127 4.350 -0.000 0.000 0.276 486 E C -1.380 175.245 176.600 0.042 0.000 0.981 486 E CA -0.891 55.554 56.400 0.076 0.000 0.814 486 E CB 2.366 32.223 29.700 0.261 0.000 1.382 486 E HN 0.585 nan 8.360 nan 0.000 0.459 487 T N -0.699 113.861 114.554 0.010 0.000 2.843 487 T HA 0.570 4.920 4.350 -0.000 0.000 0.302 487 T C -1.563 173.143 174.700 0.011 0.000 1.232 487 T CA -0.742 61.380 62.100 0.036 0.000 1.009 487 T CB 1.424 70.336 68.868 0.073 0.000 1.254 487 T HN 0.506 nan 8.240 nan 0.000 0.504 488 R N 1.233 121.775 120.500 0.071 0.000 2.744 488 R HA 0.659 4.999 4.340 -0.000 0.000 0.279 488 R C -1.855 174.564 176.300 0.198 0.000 0.977 488 R CA -0.817 55.325 56.100 0.070 0.000 0.906 488 R CB 2.104 32.424 30.300 0.033 0.000 1.197 488 R HN 0.528 nan 8.270 nan 0.000 0.463 489 F N 0.807 120.750 119.950 -0.012 0.000 2.579 489 F HA 0.312 4.840 4.527 0.002 0.000 0.325 489 F C -0.649 175.162 175.800 0.020 0.000 1.162 489 F CA -0.458 57.570 58.000 0.046 0.000 0.946 489 F CB 1.979 41.015 39.000 0.060 0.000 1.211 489 F HN 0.396 nan 8.300 nan 0.000 0.447 490 S N 6.782 122.175 115.700 -0.511 0.000 2.498 490 S HA 0.174 4.643 4.470 -0.000 0.000 0.281 490 S C 1.464 175.752 174.600 -0.520 0.000 1.265 490 S CA -0.420 57.533 58.200 -0.413 0.000 1.071 490 S CB 0.622 63.629 63.200 -0.322 0.000 0.894 490 S HN 0.738 nan 8.310 nan 0.000 0.491 491 L N 3.248 124.335 121.223 -0.227 0.000 2.291 491 L HA -0.091 4.249 4.340 -0.000 0.000 0.214 491 L C 2.239 179.041 176.870 -0.113 0.000 1.120 491 L CA 0.869 55.648 54.840 -0.102 0.000 0.799 491 L CB -0.405 41.598 42.059 -0.093 0.000 0.925 491 L HN 0.641 nan 8.230 nan 0.000 0.446 492 K N 0.733 121.042 120.400 -0.151 0.000 2.144 492 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 492 K C 1.801 178.356 176.600 -0.075 0.000 1.047 492 K CA 1.723 57.946 56.287 -0.107 0.000 0.927 492 K CB -0.160 32.270 32.500 -0.117 0.000 0.716 492 K HN 0.289 nan 8.250 nan 0.000 0.454 493 K N 0.254 120.567 120.400 -0.145 0.000 2.487 493 K HA 0.108 4.428 4.320 -0.000 0.000 0.192 493 K C 0.245 176.950 176.600 0.174 0.000 1.027 493 K CA 0.076 56.331 56.287 -0.053 0.000 1.054 493 K CB 0.256 32.627 32.500 -0.216 0.000 0.824 493 K HN 0.059 nan 8.250 nan 0.000 0.510 494 L N 1.748 123.108 121.223 0.228 0.000 2.305 494 L HA 0.177 4.517 4.340 -0.000 0.000 0.281 494 L C -0.294 176.690 176.870 0.190 0.000 1.085 494 L CA -0.590 54.432 54.840 0.304 0.000 0.813 494 L CB 1.004 43.276 42.059 0.355 0.000 1.157 494 L HN -0.118 nan 8.230 nan 0.000 0.436 495 K N 3.028 123.531 120.400 0.172 0.000 2.258 495 K HA 0.379 4.699 4.320 -0.000 0.000 0.284 495 K C -0.091 176.613 176.600 0.173 0.000 1.051 495 K CA -0.211 56.160 56.287 0.140 0.000 0.923 495 K CB 1.486 34.042 32.500 0.093 0.000 1.046 495 K HN 0.616 nan 8.250 nan 0.000 0.474 496 A N 3.932 126.869 122.820 0.194 0.000 2.567 496 A HA 0.037 4.357 4.320 -0.000 0.000 0.240 496 A C 0.127 177.761 177.584 0.083 0.000 1.053 496 A CA 0.276 52.428 52.037 0.190 0.000 0.755 496 A CB -0.258 18.826 19.000 0.141 0.000 0.978 496 A HN 0.952 nan 8.150 nan 0.000 0.507 497 N N -0.599 118.130 118.700 0.047 0.000 2.909 497 N HA -0.152 4.588 4.740 -0.000 0.000 0.242 497 N C -0.053 175.478 175.510 0.036 0.000 0.975 497 N CA 1.608 54.667 53.050 0.015 0.000 0.921 497 N CB -0.940 37.541 38.487 -0.009 0.000 1.112 497 N HN 0.932 nan 8.380 nan 0.000 0.581 498 Q N 0.985 120.822 119.800 0.062 0.000 2.381 498 Q HA 0.251 4.591 4.340 -0.000 0.000 0.263 498 Q C -0.185 175.848 176.000 0.055 0.000 1.030 498 Q CA -0.464 55.368 55.803 0.048 0.000 0.772 498 Q CB 1.247 30.014 28.738 0.047 0.000 1.232 498 Q HN 0.237 nan 8.270 nan 0.000 0.476 499 R N 3.379 123.901 120.500 0.037 0.000 2.570 499 R HA 0.066 4.406 4.340 -0.000 0.000 0.277 499 R C -0.840 175.458 176.300 -0.003 0.000 1.039 499 R CA 0.365 56.487 56.100 0.037 0.000 1.065 499 R CB 0.632 30.948 30.300 0.027 0.000 0.964 499 R HN 0.375 nan 8.270 nan 0.000 0.428 500 K N 3.612 124.011 120.400 -0.003 0.000 2.323 500 K HA 0.259 4.579 4.320 -0.000 0.000 0.259 500 K C -1.180 175.296 176.600 -0.207 0.000 0.947 500 K CA -0.785 55.403 56.287 -0.165 0.000 0.819 500 K CB 1.027 33.382 32.500 -0.242 0.000 1.109 500 K HN 0.616 nan 8.250 nan 0.000 0.429 501 N N 3.685 122.168 118.700 -0.362 0.000 2.399 501 N HA 0.403 5.143 4.740 -0.000 0.000 0.295 501 N C -1.241 173.952 175.510 -0.529 0.000 1.048 501 N CA -0.231 52.662 53.050 -0.260 0.000 0.886 501 N CB 0.970 39.364 38.487 -0.154 0.000 1.185 501 N HN 0.285 nan 8.380 nan 0.000 0.487 502 F N 0.408 120.024 119.950 -0.557 0.000 2.551 502 F HA 0.385 4.911 4.527 -0.001 0.000 0.316 502 F C 0.467 176.011 175.800 -0.427 0.000 1.089 502 F CA -1.019 56.596 58.000 -0.642 0.000 0.915 502 F CB 1.432 39.620 39.000 -1.355 0.000 1.186 502 F HN 0.259 nan 8.300 nan 0.000 0.456 503 N N 3.144 121.816 118.700 -0.046 0.000 2.648 503 N HA 0.411 5.151 4.740 -0.000 0.000 0.261 503 N C -1.595 173.958 175.510 0.072 0.000 1.138 503 N CA -0.333 52.730 53.050 0.022 0.000 0.804 503 N CB 0.692 39.183 38.487 0.006 0.000 1.237 503 N HN 0.573 nan 8.380 nan 0.000 0.532 504 I N -0.730 119.925 120.570 0.142 0.000 2.910 504 I HA 0.664 4.834 4.170 -0.000 0.000 0.310 504 I C -0.185 176.009 176.117 0.129 0.000 1.043 504 I CA -0.921 60.474 61.300 0.158 0.000 1.053 504 I CB 1.249 39.395 38.000 0.243 0.000 1.242 504 I HN 0.193 nan 8.210 nan 0.000 0.452 505 C N 3.867 123.227 119.300 0.100 0.000 2.350 505 C HA 0.593 5.053 4.460 -0.000 0.000 0.348 505 C C 0.562 175.594 174.990 0.071 0.000 1.260 505 C CA -0.686 58.377 59.018 0.074 0.000 1.966 505 C CB 0.033 27.805 27.740 0.053 0.000 2.380 505 C HN 0.652 nan 8.230 nan 0.000 0.535 506 L N 2.960 124.210 121.223 0.046 0.000 2.467 506 L HA 0.296 4.636 4.340 -0.000 0.000 0.270 506 L C 0.478 177.357 176.870 0.015 0.000 1.205 506 L CA 0.655 55.506 54.840 0.018 0.000 0.828 506 L CB 0.217 42.256 42.059 -0.034 0.000 1.101 506 L HN 0.692 nan 8.230 nan 0.000 0.479 507 E N 1.237 121.451 120.200 0.024 0.000 2.393 507 E HA 0.446 4.796 4.350 -0.000 0.000 0.273 507 E C -1.286 175.361 176.600 0.078 0.000 0.918 507 E CA -1.037 55.389 56.400 0.044 0.000 0.773 507 E CB 2.321 32.058 29.700 0.063 0.000 1.275 507 E HN 0.450 nan 8.360 nan 0.000 0.451 508 R N 0.794 121.356 120.500 0.103 0.000 2.368 508 R HA 0.308 4.648 4.340 -0.000 0.000 0.302 508 R C 0.333 176.726 176.300 0.155 0.000 1.002 508 R CA -0.271 55.962 56.100 0.221 0.000 0.929 508 R CB 1.256 31.688 30.300 0.220 0.000 1.073 508 R HN 0.240 nan 8.270 nan 0.000 0.464 509 V N 2.427 122.435 119.914 0.156 0.000 3.523 509 V HA 0.266 4.386 4.120 -0.000 0.000 0.255 509 V C 0.882 176.992 176.094 0.025 0.000 1.226 509 V CA 1.392 63.731 62.300 0.066 0.000 1.092 509 V CB 0.098 31.946 31.823 0.042 0.000 0.817 509 V HN 0.777 nan 8.190 nan 0.000 0.458 510 I N 0.000 120.576 120.570 0.010 0.000 2.984 510 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 510 I CA 0.000 nan 61.300 nan 0.000 1.566 510 I CB 0.000 nan 38.000 nan 0.000 1.214 510 I HN 0.000 nan 8.210 nan 0.000 0.494