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 2vj3_1_A DATA FIRST_RESID 411 DATA SEQUENCE QDVDEcSLGA NPcEHAGKcI NTLGSFEcQc LQGYTGPRcE IDVNEcVSNP DATA SEQUENCE cQNDATcLDQ IGEFQcIcMP GYEGVHcEVN TDEcASSPcL HNGRcLDKIN DATA SEQUENCE EFQcEcPTGF TGHLcQVDLH 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 411 Q HA 0.000 nan 4.340 nan 0.000 0.214 411 Q C 0.000 176.008 176.000 0.013 0.000 1.003 411 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 411 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 412 D N 1.221 121.629 120.400 0.014 0.000 2.498 412 D HA 0.608 5.257 4.640 0.015 0.000 0.247 412 D C -1.603 174.708 176.300 0.018 0.000 1.070 412 D CA -0.493 53.519 54.000 0.020 0.000 0.842 412 D CB 2.071 42.885 40.800 0.023 0.000 1.361 412 D HN 0.330 nan 8.370 nan 0.000 0.484 413 V N 3.242 123.169 119.914 0.022 0.000 2.394 413 V HA 0.352 4.481 4.120 0.015 0.000 0.282 413 V C -0.803 175.300 176.094 0.015 0.000 1.031 413 V CA -0.695 61.614 62.300 0.014 0.000 0.881 413 V CB 1.638 33.467 31.823 0.010 0.000 0.982 413 V HN 0.611 nan 8.190 nan 0.000 0.451 414 D N 4.582 124.982 120.400 -0.001 0.000 2.402 414 D HA 0.154 4.803 4.640 0.015 0.000 0.235 414 D C 0.965 177.234 176.300 -0.052 0.000 1.226 414 D CA 0.116 54.109 54.000 -0.011 0.000 0.918 414 D CB 1.386 42.179 40.800 -0.012 0.000 1.043 414 D HN 0.691 nan 8.370 nan 0.000 0.506 415 E N 1.320 121.470 120.200 -0.083 0.000 2.268 415 E HA -0.103 4.256 4.350 0.015 0.000 0.195 415 E C 1.809 178.241 176.600 -0.280 0.000 0.995 415 E CA 0.802 57.067 56.400 -0.226 0.000 0.836 415 E CB 0.020 29.462 29.700 -0.430 0.000 0.763 415 E HN 0.567 nan 8.360 nan 0.000 0.491 416 c N -0.478 118.005 118.600 -0.195 0.000 2.467 416 c HA 0.037 4.616 4.570 0.015 0.000 0.279 416 c C 2.538 176.567 174.090 -0.102 0.000 1.347 416 c CA 0.435 56.673 56.329 -0.151 0.000 1.748 416 c CB -0.595 41.869 42.510 -0.076 0.000 1.977 416 c HN 0.306 nan 8.230 nan 0.000 0.501 417 S N 0.529 116.183 115.700 -0.078 0.000 2.489 417 S HA 0.100 4.579 4.470 0.015 0.000 0.228 417 S C 0.703 175.267 174.600 -0.061 0.000 0.995 417 S CA 0.237 58.404 58.200 -0.056 0.000 0.934 417 S CB -0.258 62.920 63.200 -0.037 0.000 0.771 417 S HN 0.362 nan 8.310 nan 0.000 0.522 418 L N 1.079 122.253 121.223 -0.081 0.000 2.461 418 L HA 0.197 4.546 4.340 0.015 0.000 0.259 418 L C 1.998 178.825 176.870 -0.071 0.000 1.248 418 L CA 0.715 55.510 54.840 -0.076 0.000 0.823 418 L CB -0.594 41.407 42.059 -0.096 0.000 1.111 418 L HN 0.203 nan 8.230 nan 0.000 0.516 419 G N 0.570 109.334 108.800 -0.060 0.000 2.599 419 G HA2 -0.155 3.814 3.960 0.015 0.000 0.219 419 G HA3 -0.155 3.814 3.960 0.015 0.000 0.219 419 G C 0.446 175.310 174.900 -0.059 0.000 1.193 419 G CA 0.892 45.961 45.100 -0.052 0.000 0.778 419 G HN 0.861 nan 8.290 nan 0.000 0.589 420 A N -0.634 122.144 122.820 -0.071 0.000 2.306 420 A HA 0.594 4.923 4.320 0.015 0.000 0.330 420 A C -0.213 177.310 177.584 -0.102 0.000 1.146 420 A CA -0.559 51.432 52.037 -0.077 0.000 0.827 420 A CB 0.846 19.803 19.000 -0.070 0.000 1.178 420 A HN 0.264 nan 8.150 nan 0.000 0.490 421 N N 1.667 120.311 118.700 -0.094 0.000 2.411 421 N HA 0.264 5.013 4.740 0.015 0.000 0.259 421 N C -1.424 174.018 175.510 -0.114 0.000 1.103 421 N CA -1.819 51.167 53.050 -0.106 0.000 0.954 421 N CB 0.944 39.386 38.487 -0.075 0.000 1.085 421 N HN 0.329 nan 8.380 nan 0.000 0.485 422 P HA 0.033 nan 4.420 nan 0.000 0.230 422 P C -0.327 176.977 177.300 0.007 0.000 1.158 422 P CA 0.217 63.239 63.100 -0.130 0.000 0.769 422 P CB 0.057 31.517 31.700 -0.401 0.000 0.807 423 c N 2.008 120.611 118.600 0.005 0.000 2.373 423 c HA 0.318 4.897 4.570 0.015 0.000 0.354 423 c C 0.967 175.038 174.090 -0.032 0.000 1.249 423 c CA -0.770 55.582 56.329 0.039 0.000 1.784 423 c CB -0.806 41.737 42.510 0.056 0.000 2.408 423 c HN 0.266 nan 8.230 nan 0.000 0.542 424 E N 0.476 120.646 120.200 -0.050 0.000 2.371 424 E HA 0.179 4.538 4.350 0.015 0.000 0.257 424 E C -0.034 176.443 176.600 -0.205 0.000 1.134 424 E CA -0.233 56.058 56.400 -0.182 0.000 0.919 424 E CB 0.228 29.791 29.700 -0.228 0.000 1.025 424 E HN 0.832 nan 8.360 nan 0.000 0.438 425 H N 0.324 119.240 119.070 -0.257 0.000 2.756 425 H HA -0.194 4.369 4.556 0.012 0.000 0.315 425 H C 0.256 175.412 175.328 -0.287 0.000 1.210 425 H CA 0.255 56.047 56.048 -0.426 0.000 1.150 425 H CB -1.821 27.282 29.762 -1.097 0.000 1.463 425 H HN 0.732 nan 8.280 nan 0.000 0.427 426 A N -1.289 121.476 122.820 -0.091 0.000 2.832 426 A HA -0.166 4.163 4.320 0.015 0.000 0.280 426 A C 1.446 179.022 177.584 -0.012 0.000 1.464 426 A CA 1.170 53.184 52.037 -0.039 0.000 0.804 426 A CB -1.593 17.400 19.000 -0.011 0.000 1.020 426 A HN 1.397 nan 8.150 nan 0.000 0.563 427 G N -0.560 108.231 108.800 -0.016 0.000 2.483 427 G HA2 0.423 4.392 3.960 0.015 0.000 0.248 427 G HA3 0.423 4.392 3.960 0.015 0.000 0.248 427 G C -0.039 174.876 174.900 0.025 0.000 1.248 427 G CA 0.149 45.263 45.100 0.022 0.000 0.838 427 G HN 0.727 nan 8.290 nan 0.000 0.566 428 K N 0.874 121.297 120.400 0.038 0.000 2.339 428 K HA 0.228 4.557 4.320 0.015 0.000 0.286 428 K C -0.371 176.259 176.600 0.050 0.000 1.050 428 K CA -0.617 55.690 56.287 0.035 0.000 0.956 428 K CB 0.466 32.988 32.500 0.035 0.000 0.990 428 K HN 0.399 nan 8.250 nan 0.000 0.475 429 c N 6.813 125.435 118.600 0.038 0.000 2.415 429 c HA 0.462 5.041 4.570 0.015 0.000 0.369 429 c C -0.157 173.971 174.090 0.063 0.000 1.279 429 c CA -0.646 55.719 56.329 0.059 0.000 1.886 429 c CB -1.061 41.445 42.510 -0.006 0.000 2.468 429 c HN 0.743 nan 8.230 nan 0.000 0.553 430 I N 6.084 126.716 120.570 0.104 0.000 2.382 430 I HA 0.265 4.445 4.170 0.015 0.000 0.286 430 I C -0.136 176.052 176.117 0.118 0.000 1.002 430 I CA -0.208 61.143 61.300 0.085 0.000 1.135 430 I CB 1.153 39.193 38.000 0.067 0.000 1.288 430 I HN 0.652 nan 8.210 nan 0.000 0.448 431 N N 4.571 123.323 118.700 0.087 0.000 2.520 431 N HA 0.292 5.041 4.740 0.015 0.000 0.273 431 N C -0.402 175.159 175.510 0.084 0.000 1.155 431 N CA 0.036 53.146 53.050 0.100 0.000 0.967 431 N CB 0.866 39.386 38.487 0.055 0.000 1.092 431 N HN 0.709 nan 8.380 nan 0.000 0.457 432 T N 0.143 114.756 114.554 0.098 0.000 2.926 432 T HA 0.475 4.835 4.350 0.015 0.000 0.289 432 T C 0.079 174.812 174.700 0.055 0.000 1.054 432 T CA -0.955 61.181 62.100 0.060 0.000 1.015 432 T CB 0.454 69.346 68.868 0.041 0.000 1.167 432 T HN 0.283 nan 8.240 nan 0.000 0.526 433 L N 1.998 123.242 121.223 0.035 0.000 2.342 433 L HA 0.488 4.837 4.340 0.015 0.000 0.285 433 L C 1.554 178.441 176.870 0.028 0.000 1.095 433 L CA 0.688 55.546 54.840 0.030 0.000 0.843 433 L CB 0.010 42.081 42.059 0.020 0.000 1.201 433 L HN 1.258 nan 8.230 nan 0.000 0.445 434 G N 1.598 110.420 108.800 0.037 0.000 2.284 434 G HA2 -0.258 3.711 3.960 0.015 0.000 0.216 434 G HA3 -0.258 3.711 3.960 0.015 0.000 0.216 434 G C 0.239 175.169 174.900 0.050 0.000 1.009 434 G CA 0.233 45.354 45.100 0.034 0.000 0.625 434 G HN 0.638 nan 8.290 nan 0.000 0.501 435 S N -1.230 114.508 115.700 0.063 0.000 3.629 435 S HA 0.906 5.385 4.470 0.015 0.000 0.319 435 S C -1.327 173.393 174.600 0.201 0.000 1.149 435 S CA 0.445 58.697 58.200 0.086 0.000 1.099 435 S CB 0.834 64.006 63.200 -0.047 0.000 1.433 435 S HN 1.696 nan 8.310 nan 0.000 0.736 436 F N 0.600 120.552 119.950 0.002 0.000 2.741 436 F HA 0.826 5.360 4.527 0.012 0.000 0.313 436 F C -1.349 174.454 175.800 0.004 0.000 1.153 436 F CA -0.828 57.174 58.000 0.002 0.000 0.931 436 F CB 1.044 40.044 39.000 0.000 0.000 1.335 436 F HN 0.664 nan 8.300 nan 0.000 0.460 437 E N 0.564 120.841 120.200 0.127 0.000 2.367 437 E HA 0.676 5.036 4.350 0.015 0.000 0.273 437 E C -1.905 174.793 176.600 0.163 0.000 0.903 437 E CA -1.032 55.381 56.400 0.022 0.000 0.764 437 E CB 2.119 31.817 29.700 -0.002 0.000 1.252 437 E HN 0.753 nan 8.360 nan 0.000 0.446 438 c N 1.489 120.154 118.600 0.107 0.000 2.322 438 c HA 0.325 4.904 4.570 0.015 0.000 0.324 438 c C -0.210 173.927 174.090 0.078 0.000 1.284 438 c CA -0.460 55.943 56.329 0.123 0.000 1.606 438 c CB 0.733 43.326 42.510 0.137 0.000 2.251 438 c HN 0.756 nan 8.230 nan 0.000 0.502 439 Q N 2.409 122.253 119.800 0.073 0.000 2.406 439 Q HA 0.341 4.690 4.340 0.015 0.000 0.242 439 Q C -0.603 175.439 176.000 0.070 0.000 1.036 439 Q CA -0.227 55.612 55.803 0.061 0.000 0.904 439 Q CB 0.339 29.108 28.738 0.051 0.000 1.244 439 Q HN 0.869 nan 8.270 nan 0.000 0.478 440 c N 3.919 122.568 118.600 0.082 0.000 2.605 440 c HA 0.331 4.910 4.570 0.015 0.000 0.404 440 c C 0.692 174.858 174.090 0.127 0.000 1.284 440 c CA -0.756 55.641 56.329 0.113 0.000 2.199 440 c CB -0.227 42.366 42.510 0.139 0.000 2.647 440 c HN 0.773 nan 8.230 nan 0.000 0.604 441 L N 1.631 122.963 121.223 0.182 0.000 2.466 441 L HA 0.223 4.572 4.340 0.015 0.000 0.257 441 L C 0.516 177.499 176.870 0.188 0.000 1.189 441 L CA -0.218 54.737 54.840 0.192 0.000 0.813 441 L CB 0.225 42.426 42.059 0.237 0.000 1.118 441 L HN 0.635 nan 8.230 nan 0.000 0.471 442 Q N 0.871 120.728 119.800 0.094 0.000 2.244 442 Q HA 0.279 4.628 4.340 0.015 0.000 0.278 442 Q C 0.583 176.519 176.000 -0.108 0.000 1.093 442 Q CA 1.261 57.070 55.803 0.010 0.000 0.916 442 Q CB 0.250 28.987 28.738 -0.002 0.000 1.159 442 Q HN 0.753 nan 8.270 nan 0.000 0.384 443 G N 2.753 111.448 108.800 -0.175 0.000 2.184 443 G HA2 -0.219 3.750 3.960 0.015 0.000 0.206 443 G HA3 -0.219 3.750 3.960 0.015 0.000 0.206 443 G C -0.883 173.654 174.900 -0.606 0.000 0.995 443 G CA -0.193 44.666 45.100 -0.401 0.000 0.651 443 G HN 0.509 nan 8.290 nan 0.000 0.511 444 Y N 0.063 120.341 120.300 -0.035 0.000 2.462 444 Y HA 0.802 5.355 4.550 0.005 0.000 0.346 444 Y C 0.445 176.346 175.900 0.001 0.000 0.976 444 Y CA -0.274 57.802 58.100 -0.039 0.000 1.044 444 Y CB 2.407 40.843 38.460 -0.040 0.000 1.230 444 Y HN 0.162 nan 8.280 nan 0.000 0.455 445 T N 0.673 115.325 114.554 0.163 0.000 2.838 445 T HA 0.804 5.164 4.350 0.015 0.000 0.292 445 T C -0.499 174.260 174.700 0.098 0.000 1.113 445 T CA 0.103 62.264 62.100 0.103 0.000 1.008 445 T CB 1.484 70.385 68.868 0.055 0.000 1.259 445 T HN 1.415 nan 8.240 nan 0.000 0.520 446 G N 2.004 110.844 108.800 0.066 0.000 2.587 446 G HA2 -0.005 3.964 3.960 0.015 0.000 0.686 446 G HA3 -0.005 3.964 3.960 0.015 0.000 0.686 446 G C -2.211 172.715 174.900 0.043 0.000 1.236 446 G CA -0.183 44.949 45.100 0.053 0.000 0.820 446 G HN 0.585 nan 8.290 nan 0.000 0.645 447 P HA -0.057 nan 4.420 nan 0.000 0.222 447 P C 1.083 178.395 177.300 0.021 0.000 1.147 447 P CA 1.119 64.211 63.100 -0.014 0.000 0.790 447 P CB 0.131 31.798 31.700 -0.056 0.000 0.780 448 R N -1.798 118.741 120.500 0.065 0.000 2.596 448 R HA 0.253 4.602 4.340 0.015 0.000 0.369 448 R C 0.017 176.375 176.300 0.096 0.000 1.042 448 R CA -0.106 56.060 56.100 0.111 0.000 1.120 448 R CB -0.273 30.100 30.300 0.123 0.000 1.353 448 R HN -0.011 nan 8.270 nan 0.000 0.564 449 c N 2.375 121.036 118.600 0.103 0.000 4.356 449 c HA -0.104 4.475 4.570 0.015 0.000 0.296 449 c C 1.748 175.954 174.090 0.194 0.000 1.424 449 c CA 1.123 57.535 56.329 0.137 0.000 2.000 449 c CB -1.821 40.753 42.510 0.107 0.000 1.262 449 c HN 0.640 nan 8.230 nan 0.000 0.789 450 E N 0.069 120.365 120.200 0.161 0.000 2.478 450 E HA 0.160 4.519 4.350 0.015 0.000 0.194 450 E C 0.306 177.030 176.600 0.206 0.000 1.045 450 E CA 0.388 56.897 56.400 0.182 0.000 0.868 450 E CB 0.272 30.032 29.700 0.101 0.000 0.885 450 E HN 0.821 nan 8.360 nan 0.000 0.505 451 I N 2.670 123.347 120.570 0.178 0.000 2.312 451 I HA 0.119 4.298 4.170 0.015 0.000 0.290 451 I C -0.320 175.891 176.117 0.156 0.000 1.008 451 I CA -0.879 60.504 61.300 0.138 0.000 1.226 451 I CB 1.128 39.179 38.000 0.085 0.000 1.371 451 I HN -0.201 nan 8.210 nan 0.000 0.468 452 D N 7.082 127.548 120.400 0.110 0.000 2.374 452 D HA 0.128 4.777 4.640 0.015 0.000 0.240 452 D C -0.159 176.112 176.300 -0.048 0.000 1.229 452 D CA -0.226 53.778 54.000 0.006 0.000 0.895 452 D CB 0.802 41.606 40.800 0.008 0.000 1.046 452 D HN 0.110 nan 8.370 nan 0.000 0.498 453 V N 4.621 124.478 119.914 -0.096 0.000 2.584 453 V HA -0.099 4.030 4.120 0.015 0.000 0.303 453 V C 1.051 177.108 176.094 -0.062 0.000 1.035 453 V CA -0.016 62.244 62.300 -0.067 0.000 1.172 453 V CB 0.009 31.787 31.823 -0.076 0.000 0.896 453 V HN 0.525 nan 8.190 nan 0.000 0.486 454 N N 4.094 122.773 118.700 -0.035 0.000 2.439 454 N HA 0.118 4.867 4.740 0.015 0.000 0.243 454 N C 0.762 176.253 175.510 -0.033 0.000 1.088 454 N CA -0.222 52.810 53.050 -0.030 0.000 0.940 454 N CB 1.039 39.512 38.487 -0.024 0.000 1.180 454 N HN 0.612 nan 8.380 nan 0.000 0.505 455 E N 1.154 121.346 120.200 -0.014 0.000 2.511 455 E HA 0.050 4.409 4.350 0.015 0.000 0.196 455 E C 0.622 177.147 176.600 -0.125 0.000 1.066 455 E CA 0.443 56.842 56.400 -0.001 0.000 0.871 455 E CB 0.066 29.859 29.700 0.156 0.000 0.863 455 E HN 0.560 nan 8.360 nan 0.000 0.520 456 c N -0.814 117.728 118.600 -0.096 0.000 3.038 456 c HA 0.231 4.810 4.570 0.015 0.000 0.279 456 c C 2.242 176.263 174.090 -0.116 0.000 1.276 456 c CA -0.467 55.779 56.329 -0.138 0.000 1.697 456 c CB -0.540 41.934 42.510 -0.060 0.000 2.032 456 c HN 0.276 nan 8.230 nan 0.000 0.636 457 V N 2.286 122.144 119.914 -0.093 0.000 2.626 457 V HA -0.109 4.020 4.120 0.015 0.000 0.252 457 V C 2.214 178.261 176.094 -0.079 0.000 1.067 457 V CA 2.664 64.923 62.300 -0.069 0.000 1.081 457 V CB -0.078 31.716 31.823 -0.049 0.000 0.686 457 V HN 0.704 nan 8.190 nan 0.000 0.468 458 S N -0.835 114.800 115.700 -0.109 0.000 2.605 458 S HA 0.156 4.635 4.470 0.015 0.000 0.217 458 S C 0.459 174.986 174.600 -0.121 0.000 0.958 458 S CA 0.207 58.343 58.200 -0.106 0.000 0.919 458 S CB -0.897 62.238 63.200 -0.109 0.000 0.780 458 S HN 0.777 nan 8.310 nan 0.000 0.507 459 N N 2.224 120.845 118.700 -0.131 0.000 2.642 459 N HA -0.095 4.654 4.740 0.015 0.000 0.269 459 N C -2.185 173.238 175.510 -0.144 0.000 1.073 459 N CA 0.503 53.480 53.050 -0.123 0.000 0.748 459 N CB -0.608 37.830 38.487 -0.081 0.000 0.894 459 N HN 0.452 nan 8.380 nan 0.000 0.548 460 P HA 0.047 nan 4.420 nan 0.000 0.227 460 P C -0.198 177.116 177.300 0.022 0.000 1.161 460 P CA 0.531 63.511 63.100 -0.200 0.000 0.788 460 P CB 0.345 31.637 31.700 -0.680 0.000 0.822 461 c N 1.864 120.457 118.600 -0.011 0.000 2.499 461 c HA 0.336 4.916 4.570 0.015 0.000 0.386 461 c C 0.726 174.818 174.090 0.004 0.000 1.293 461 c CA -0.439 55.925 56.329 0.059 0.000 1.884 461 c CB -0.762 41.778 42.510 0.050 0.000 2.509 461 c HN 0.291 nan 8.230 nan 0.000 0.566 462 Q N 1.847 121.650 119.800 0.005 0.000 2.204 462 Q HA 0.331 4.680 4.340 0.015 0.000 0.254 462 Q C -0.164 175.735 176.000 -0.169 0.000 0.981 462 Q CA -0.567 55.196 55.803 -0.067 0.000 0.897 462 Q CB 0.736 29.445 28.738 -0.048 0.000 1.273 462 Q HN 0.754 nan 8.270 nan 0.000 0.464 463 N N 2.508 121.067 118.700 -0.234 0.000 2.726 463 N HA -0.174 4.575 4.740 0.015 0.000 0.253 463 N C -1.137 174.198 175.510 -0.292 0.000 1.059 463 N CA 0.961 53.767 53.050 -0.408 0.000 0.701 463 N CB -1.026 36.847 38.487 -1.023 0.000 0.899 463 N HN 0.827 nan 8.380 nan 0.000 0.548 464 D N -3.219 117.091 120.400 -0.150 0.000 2.983 464 D HA -0.216 4.433 4.640 0.015 0.000 0.225 464 D C 0.577 176.843 176.300 -0.057 0.000 1.174 464 D CA 1.551 55.503 54.000 -0.081 0.000 0.831 464 D CB -1.222 39.544 40.800 -0.055 0.000 1.104 464 D HN 0.788 nan 8.370 nan 0.000 0.421 465 A N -0.040 122.741 122.820 -0.065 0.000 2.351 465 A HA 0.494 4.823 4.320 0.015 0.000 0.257 465 A C 0.792 178.374 177.584 -0.004 0.000 1.087 465 A CA 0.185 52.209 52.037 -0.022 0.000 0.798 465 A CB 0.624 19.618 19.000 -0.010 0.000 1.033 465 A HN 0.061 nan 8.150 nan 0.000 0.488 466 T N 0.957 115.518 114.554 0.012 0.000 2.806 466 T HA 0.367 4.726 4.350 0.015 0.000 0.290 466 T C -0.272 174.448 174.700 0.032 0.000 0.966 466 T CA -0.213 61.896 62.100 0.016 0.000 1.060 466 T CB 0.714 69.592 68.868 0.017 0.000 0.927 466 T HN 0.702 nan 8.240 nan 0.000 0.485 467 c N 5.069 123.686 118.600 0.029 0.000 2.319 467 c HA 0.619 5.198 4.570 0.015 0.000 0.335 467 c C -0.204 173.918 174.090 0.053 0.000 1.274 467 c CA -0.892 55.469 56.329 0.054 0.000 1.806 467 c CB -1.212 41.305 42.510 0.013 0.000 2.329 467 c HN 0.827 nan 8.230 nan 0.000 0.524 468 L N 5.341 126.613 121.223 0.082 0.000 2.262 468 L HA 0.311 4.660 4.340 0.015 0.000 0.288 468 L C -0.096 176.815 176.870 0.069 0.000 1.035 468 L CA -0.142 54.732 54.840 0.057 0.000 0.820 468 L CB 0.826 42.908 42.059 0.039 0.000 1.204 468 L HN 0.626 nan 8.230 nan 0.000 0.424 469 D N 3.992 124.417 120.400 0.041 0.000 2.383 469 D HA 0.150 4.800 4.640 0.015 0.000 0.245 469 D C -0.224 176.082 176.300 0.009 0.000 1.263 469 D CA 0.253 54.271 54.000 0.029 0.000 0.936 469 D CB 0.504 41.309 40.800 0.009 0.000 1.053 469 D HN 0.463 nan 8.370 nan 0.000 0.507 470 Q N 1.803 121.607 119.800 0.006 0.000 2.385 470 Q HA 0.511 4.860 4.340 0.015 0.000 0.262 470 Q C 0.035 175.988 176.000 -0.079 0.000 1.050 470 Q CA -1.173 54.614 55.803 -0.026 0.000 0.903 470 Q CB 1.629 30.353 28.738 -0.023 0.000 1.325 470 Q HN 0.425 nan 8.270 nan 0.000 0.485 471 I N 1.635 122.144 120.570 -0.101 0.000 2.389 471 I HA 0.134 4.314 4.170 0.015 0.000 0.295 471 I C 0.921 176.933 176.117 -0.174 0.000 1.117 471 I CA 0.614 61.795 61.300 -0.198 0.000 1.317 471 I CB -0.311 37.609 38.000 -0.134 0.000 1.431 471 I HN 0.970 nan 8.210 nan 0.000 0.521 472 G N 4.462 113.138 108.800 -0.207 0.000 2.159 472 G HA2 -0.240 3.729 3.960 0.015 0.000 0.256 472 G HA3 -0.240 3.729 3.960 0.015 0.000 0.256 472 G C -0.038 174.823 174.900 -0.066 0.000 0.977 472 G CA 0.450 45.470 45.100 -0.133 0.000 0.652 472 G HN 0.754 nan 8.290 nan 0.000 0.531 473 E N -1.295 118.877 120.200 -0.048 0.000 2.437 473 E HA 0.733 5.093 4.350 0.015 0.000 0.280 473 E C -0.577 176.057 176.600 0.055 0.000 1.044 473 E CA -1.341 55.039 56.400 -0.033 0.000 0.826 473 E CB 1.134 30.762 29.700 -0.121 0.000 1.358 473 E HN 0.939 nan 8.360 nan 0.000 0.459 474 F N -0.927 118.988 119.950 -0.058 0.000 2.577 474 F HA 0.685 5.222 4.527 0.016 0.000 0.318 474 F C -0.991 174.770 175.800 -0.064 0.000 1.065 474 F CA -0.817 57.150 58.000 -0.054 0.000 0.929 474 F CB 2.036 41.011 39.000 -0.042 0.000 1.237 474 F HN 0.403 nan 8.300 nan 0.000 0.468 475 Q N 1.738 121.562 119.800 0.039 0.000 2.331 475 Q HA 0.540 4.890 4.340 0.015 0.000 0.272 475 Q C -1.766 174.286 176.000 0.088 0.000 1.062 475 Q CA -0.880 54.890 55.803 -0.056 0.000 0.806 475 Q CB 2.662 31.355 28.738 -0.076 0.000 1.312 475 Q HN 0.919 nan 8.270 nan 0.000 0.431 476 c N 3.207 121.843 118.600 0.060 0.000 2.295 476 c HA 0.546 5.125 4.570 0.015 0.000 0.331 476 c C 0.134 174.246 174.090 0.038 0.000 1.280 476 c CA -0.642 55.737 56.329 0.082 0.000 1.746 476 c CB -0.496 42.077 42.510 0.104 0.000 2.328 476 c HN 0.658 nan 8.230 nan 0.000 0.521 477 I N 2.954 123.548 120.570 0.038 0.000 2.291 477 I HA 0.210 4.389 4.170 0.015 0.000 0.290 477 I C 0.233 176.374 176.117 0.040 0.000 1.050 477 I CA 0.113 61.432 61.300 0.032 0.000 1.245 477 I CB 0.123 38.139 38.000 0.026 0.000 1.405 477 I HN 0.606 nan 8.210 nan 0.000 0.478 478 c N 6.099 124.731 118.600 0.052 0.000 2.644 478 c HA 0.268 4.848 4.570 0.015 0.000 0.417 478 c C 0.716 174.861 174.090 0.092 0.000 1.304 478 c CA -0.529 55.847 56.329 0.078 0.000 2.035 478 c CB 0.263 42.842 42.510 0.114 0.000 2.673 478 c HN 0.648 nan 8.230 nan 0.000 0.602 479 M N 5.002 124.669 119.600 0.112 0.000 2.228 479 M HA 0.267 4.756 4.480 0.015 0.000 0.351 479 M C -2.118 174.316 176.300 0.223 0.000 1.233 479 M CA -1.871 53.515 55.300 0.142 0.000 1.129 479 M CB 0.062 32.736 32.600 0.124 0.000 1.604 479 M HN 0.390 nan 8.290 nan 0.000 0.457 480 P HA 0.089 nan 4.420 nan 0.000 0.261 480 P C 0.482 177.818 177.300 0.060 0.000 1.165 480 P CA 1.381 64.535 63.100 0.089 0.000 0.759 480 P CB 0.228 31.961 31.700 0.056 0.000 0.772 481 G N 1.199 109.986 108.800 -0.021 0.000 2.195 481 G HA2 -0.212 3.757 3.960 0.015 0.000 0.224 481 G HA3 -0.212 3.757 3.960 0.015 0.000 0.224 481 G C -0.390 174.281 174.900 -0.382 0.000 0.990 481 G CA -0.493 44.481 45.100 -0.210 0.000 0.639 481 G HN 0.469 nan 8.290 nan 0.000 0.514 482 Y N 1.190 121.508 120.300 0.029 0.000 2.509 482 Y HA 0.639 5.198 4.550 0.015 0.000 0.341 482 Y C 0.415 176.332 175.900 0.029 0.000 1.038 482 Y CA -0.365 57.754 58.100 0.031 0.000 1.089 482 Y CB 1.712 40.192 38.460 0.033 0.000 1.241 482 Y HN 0.451 nan 8.280 nan 0.000 0.468 483 E N 0.358 120.675 120.200 0.196 0.000 2.449 483 E HA 0.823 5.182 4.350 0.015 0.000 0.278 483 E C -0.679 175.986 176.600 0.110 0.000 0.992 483 E CA -1.203 55.266 56.400 0.115 0.000 0.807 483 E CB 2.552 32.292 29.700 0.067 0.000 1.350 483 E HN 0.898 nan 8.360 nan 0.000 0.462 484 G N -0.585 108.258 108.800 0.072 0.000 2.423 484 G HA2 -0.127 3.842 3.960 0.015 0.000 0.684 484 G HA3 -0.127 3.842 3.960 0.015 0.000 0.684 484 G C 0.276 175.194 174.900 0.030 0.000 1.309 484 G CA -0.414 44.725 45.100 0.065 0.000 0.950 484 G HN 0.581 nan 8.290 nan 0.000 0.587 485 V N -0.100 119.810 119.914 -0.006 0.000 2.427 485 V HA -0.061 4.068 4.120 0.015 0.000 0.248 485 V C 1.967 177.931 176.094 -0.217 0.000 1.051 485 V CA 2.794 64.997 62.300 -0.162 0.000 1.048 485 V CB -0.668 30.998 31.823 -0.261 0.000 0.666 485 V HN 0.729 nan 8.190 nan 0.000 0.456 486 H N -2.537 116.602 119.070 0.115 0.000 2.594 486 H HA 0.320 4.885 4.556 0.016 0.000 0.279 486 H C 0.966 176.334 175.328 0.068 0.000 1.042 486 H CA 0.099 56.225 56.048 0.130 0.000 1.177 486 H CB -0.112 29.715 29.762 0.108 0.000 1.524 486 H HN 0.357 nan 8.280 nan 0.000 0.537 487 c N 2.551 121.238 118.600 0.145 0.000 4.350 487 c HA -0.144 4.435 4.570 0.015 0.000 0.302 487 c C 2.136 176.292 174.090 0.111 0.000 1.390 487 c CA 0.942 57.341 56.329 0.117 0.000 2.016 487 c CB -1.598 40.950 42.510 0.063 0.000 1.271 487 c HN 0.775 nan 8.230 nan 0.000 0.760 488 E N -0.625 119.660 120.200 0.142 0.000 2.385 488 E HA 0.085 4.444 4.350 0.015 0.000 0.194 488 E C 0.397 177.090 176.600 0.154 0.000 1.013 488 E CA 0.672 57.141 56.400 0.116 0.000 0.866 488 E CB 0.062 29.821 29.700 0.098 0.000 0.832 488 E HN 0.564 nan 8.360 nan 0.000 0.500 489 V N 3.423 123.442 119.914 0.175 0.000 2.406 489 V HA 0.116 4.245 4.120 0.015 0.000 0.272 489 V C 0.190 176.403 176.094 0.199 0.000 1.043 489 V CA -0.802 61.588 62.300 0.151 0.000 0.915 489 V CB 0.928 32.809 31.823 0.097 0.000 0.988 489 V HN 0.140 nan 8.190 nan 0.000 0.466 490 N N 3.688 122.475 118.700 0.144 0.000 2.415 490 N HA 0.063 4.812 4.740 0.015 0.000 0.250 490 N C 0.185 175.660 175.510 -0.060 0.000 1.127 490 N CA -0.023 53.010 53.050 -0.028 0.000 0.945 490 N CB 0.599 39.079 38.487 -0.012 0.000 1.196 490 N HN 0.735 nan 8.380 nan 0.000 0.499 491 T N 2.453 116.954 114.554 -0.088 0.000 2.849 491 T HA -0.138 4.221 4.350 0.015 0.000 0.289 491 T C 0.134 174.809 174.700 -0.042 0.000 1.010 491 T CA 0.339 62.411 62.100 -0.047 0.000 1.161 491 T CB 0.050 68.890 68.868 -0.045 0.000 0.989 491 T HN 0.372 nan 8.240 nan 0.000 0.523 492 D N 2.764 123.150 120.400 -0.022 0.000 2.393 492 D HA 0.166 4.815 4.640 0.015 0.000 0.232 492 D C 0.857 177.144 176.300 -0.022 0.000 1.192 492 D CA -0.426 53.563 54.000 -0.018 0.000 0.882 492 D CB 0.777 41.566 40.800 -0.017 0.000 1.038 492 D HN 0.398 nan 8.370 nan 0.000 0.499 493 E N 1.390 121.590 120.200 -0.000 0.000 2.418 493 E HA -0.037 4.322 4.350 0.015 0.000 0.197 493 E C 1.320 177.856 176.600 -0.105 0.000 1.026 493 E CA 0.473 56.874 56.400 0.002 0.000 0.862 493 E CB 0.022 29.816 29.700 0.156 0.000 0.799 493 E HN 0.533 nan 8.360 nan 0.000 0.518 494 c N -0.268 118.284 118.600 -0.079 0.000 2.618 494 c HA 0.303 4.882 4.570 0.015 0.000 0.264 494 c C 2.417 176.437 174.090 -0.117 0.000 1.334 494 c CA 0.098 56.353 56.329 -0.122 0.000 1.731 494 c CB -0.849 41.623 42.510 -0.062 0.000 1.852 494 c HN 0.483 nan 8.230 nan 0.000 0.566 495 A N 1.713 124.478 122.820 -0.091 0.000 1.930 495 A HA -0.128 4.201 4.320 0.015 0.000 0.217 495 A C 2.228 179.756 177.584 -0.093 0.000 1.175 495 A CA 2.095 54.087 52.037 -0.075 0.000 0.627 495 A CB -0.611 18.357 19.000 -0.053 0.000 0.815 495 A HN 0.662 nan 8.150 nan 0.000 0.443 496 S N -1.227 114.400 115.700 -0.122 0.000 2.603 496 S HA 0.205 4.684 4.470 0.015 0.000 0.220 496 S C 0.678 175.180 174.600 -0.162 0.000 0.967 496 S CA 0.789 58.911 58.200 -0.130 0.000 0.920 496 S CB -0.562 62.558 63.200 -0.132 0.000 0.773 496 S HN 1.310 nan 8.310 nan 0.000 0.529 497 S N 2.731 118.322 115.700 -0.181 0.000 3.527 497 S HA -0.054 4.426 4.470 0.015 0.000 0.409 497 S C -0.875 173.571 174.600 -0.257 0.000 0.900 497 S CA 0.458 58.542 58.200 -0.193 0.000 1.320 497 S CB -0.775 62.340 63.200 -0.141 0.000 0.915 497 S HN 0.625 nan 8.310 nan 0.000 0.575 498 P HA 0.176 nan 4.420 nan 0.000 0.224 498 P C 0.345 177.437 177.300 -0.347 0.000 1.157 498 P CA 0.319 63.114 63.100 -0.508 0.000 0.799 498 P CB -0.310 30.679 31.700 -1.186 0.000 0.809 499 c N 1.751 120.187 118.600 -0.273 0.000 2.555 499 c HA 0.320 4.899 4.570 0.015 0.000 0.385 499 c C 0.879 174.870 174.090 -0.164 0.000 1.296 499 c CA -0.726 55.510 56.329 -0.154 0.000 1.757 499 c CB -1.934 40.520 42.510 -0.093 0.000 2.445 499 c HN 0.087 nan 8.230 nan 0.000 0.571 500 L N 3.230 124.349 121.223 -0.172 0.000 2.472 500 L HA 0.243 4.592 4.340 0.015 0.000 0.260 500 L C 1.012 177.692 176.870 -0.318 0.000 1.209 500 L CA 0.628 55.284 54.840 -0.306 0.000 0.817 500 L CB -0.082 41.749 42.059 -0.380 0.000 1.106 500 L HN 0.831 nan 8.230 nan 0.000 0.479 501 H N 0.129 119.006 119.070 -0.322 0.000 2.820 501 H HA -0.218 4.347 4.556 0.015 0.000 0.295 501 H C 0.001 175.164 175.328 -0.274 0.000 1.187 501 H CA 0.547 56.339 56.048 -0.427 0.000 1.144 501 H CB -2.138 27.011 29.762 -1.022 0.000 1.354 501 H HN 0.770 nan 8.280 nan 0.000 0.395 502 N N -1.464 117.162 118.700 -0.123 0.000 2.708 502 N HA -0.155 4.594 4.740 0.015 0.000 0.255 502 N C 0.488 175.969 175.510 -0.048 0.000 1.046 502 N CA 0.347 53.352 53.050 -0.075 0.000 0.715 502 N CB -0.540 37.919 38.487 -0.046 0.000 0.895 502 N HN 0.741 nan 8.380 nan 0.000 0.545 503 G N 0.297 109.063 108.800 -0.056 0.000 2.425 503 G HA2 0.385 4.355 3.960 0.015 0.000 0.302 503 G HA3 0.385 4.355 3.960 0.015 0.000 0.302 503 G C -0.046 174.844 174.900 -0.017 0.000 1.159 503 G CA -0.670 44.418 45.100 -0.020 0.000 0.865 503 G HN 0.328 nan 8.290 nan 0.000 0.515 504 R N 0.508 121.011 120.500 0.005 0.000 2.401 504 R HA 0.243 4.592 4.340 0.015 0.000 0.299 504 R C -0.483 175.826 176.300 0.015 0.000 1.064 504 R CA -0.354 55.750 56.100 0.006 0.000 1.000 504 R CB 0.111 30.421 30.300 0.017 0.000 0.973 504 R HN 0.418 nan 8.270 nan 0.000 0.438 505 c N 6.382 124.985 118.600 0.004 0.000 2.319 505 c HA 0.516 5.095 4.570 0.015 0.000 0.335 505 c C -0.394 173.718 174.090 0.037 0.000 1.274 505 c CA -0.729 55.613 56.329 0.022 0.000 1.806 505 c CB 0.136 42.630 42.510 -0.028 0.000 2.329 505 c HN 0.847 nan 8.230 nan 0.000 0.524 506 L N 5.075 126.339 121.223 0.069 0.000 2.325 506 L HA 0.418 4.767 4.340 0.015 0.000 0.281 506 L C -0.459 176.457 176.870 0.076 0.000 1.004 506 L CA -0.189 54.686 54.840 0.058 0.000 0.823 506 L CB 1.243 43.332 42.059 0.050 0.000 1.236 506 L HN 0.740 nan 8.230 nan 0.000 0.415 507 D N 4.385 124.816 120.400 0.052 0.000 2.351 507 D HA 0.241 4.890 4.640 0.015 0.000 0.251 507 D C -0.409 175.910 176.300 0.033 0.000 1.137 507 D CA 0.158 54.187 54.000 0.049 0.000 0.879 507 D CB 0.828 41.641 40.800 0.022 0.000 1.181 507 D HN 0.246 nan 8.370 nan 0.000 0.448 508 K N 2.558 122.976 120.400 0.030 0.000 1.995 508 K HA 0.503 4.833 4.320 0.015 0.000 0.244 508 K C -0.339 176.236 176.600 -0.041 0.000 1.045 508 K CA -0.884 55.403 56.287 -0.000 0.000 0.905 508 K CB 0.372 32.873 32.500 0.002 0.000 1.543 508 K HN 0.405 nan 8.250 nan 0.000 0.609 509 I N 2.689 123.224 120.570 -0.059 0.000 2.312 509 I HA 0.086 4.265 4.170 0.015 0.000 0.290 509 I C 0.273 176.342 176.117 -0.082 0.000 1.008 509 I CA -0.197 61.030 61.300 -0.122 0.000 1.226 509 I CB 0.463 38.397 38.000 -0.110 0.000 1.371 509 I HN 0.565 nan 8.210 nan 0.000 0.468 510 N N 3.911 122.557 118.700 -0.091 0.000 2.708 510 N HA -0.253 4.496 4.740 0.015 0.000 0.249 510 N C -0.574 174.940 175.510 0.007 0.000 1.097 510 N CA 1.115 54.147 53.050 -0.031 0.000 0.710 510 N CB -0.543 37.930 38.487 -0.023 0.000 1.032 510 N HN 0.766 nan 8.380 nan 0.000 0.551 511 E N -0.844 119.370 120.200 0.024 0.000 2.388 511 E HA 0.578 4.937 4.350 0.015 0.000 0.280 511 E C -1.369 175.287 176.600 0.093 0.000 1.019 511 E CA -0.762 55.640 56.400 0.003 0.000 0.806 511 E CB 0.760 30.427 29.700 -0.055 0.000 1.246 511 E HN 0.135 nan 8.360 nan 0.000 0.443 512 F N 0.477 120.456 119.950 0.047 0.000 2.593 512 F HA 0.713 5.249 4.527 0.015 0.000 0.320 512 F C -0.758 175.072 175.800 0.052 0.000 1.060 512 F CA -0.901 57.106 58.000 0.012 0.000 0.940 512 F CB 1.696 40.670 39.000 -0.043 0.000 1.268 512 F HN 0.320 nan 8.300 nan 0.000 0.475 513 Q N 2.158 122.074 119.800 0.193 0.000 2.320 513 Q HA 0.470 4.819 4.340 0.015 0.000 0.268 513 Q C -1.826 174.265 176.000 0.152 0.000 1.023 513 Q CA -0.566 55.309 55.803 0.120 0.000 0.744 513 Q CB 1.512 30.295 28.738 0.074 0.000 1.246 513 Q HN 0.994 nan 8.270 nan 0.000 0.462 514 c N 3.586 122.273 118.600 0.145 0.000 2.325 514 c HA 0.250 4.829 4.570 0.015 0.000 0.347 514 c C 0.306 174.444 174.090 0.082 0.000 1.263 514 c CA -0.351 56.042 56.329 0.107 0.000 1.806 514 c CB 0.123 42.685 42.510 0.087 0.000 2.405 514 c HN 0.782 nan 8.230 nan 0.000 0.537 515 E N 2.791 123.029 120.200 0.063 0.000 1.993 515 E HA 0.274 4.633 4.350 0.015 0.000 0.271 515 E C -0.506 176.129 176.600 0.059 0.000 1.008 515 E CA -0.424 56.010 56.400 0.057 0.000 0.814 515 E CB 0.302 30.029 29.700 0.045 0.000 1.098 515 E HN 0.768 nan 8.360 nan 0.000 0.407 516 c N 5.875 124.521 118.600 0.077 0.000 2.652 516 c HA 0.311 4.890 4.570 0.015 0.000 0.412 516 c C -1.358 172.802 174.090 0.117 0.000 1.294 516 c CA -1.183 55.208 56.329 0.103 0.000 2.127 516 c CB -0.364 42.234 42.510 0.147 0.000 2.691 516 c HN 0.694 nan 8.230 nan 0.000 0.615 517 P HA 0.232 nan 4.420 nan 0.000 0.279 517 P C -0.748 176.685 177.300 0.221 0.000 1.282 517 P CA -0.102 63.098 63.100 0.168 0.000 0.788 517 P CB 0.263 32.063 31.700 0.167 0.000 1.139 518 T N -0.124 114.514 114.554 0.140 0.000 2.749 518 T HA 0.497 4.856 4.350 0.015 0.000 0.295 518 T C 0.563 175.256 174.700 -0.011 0.000 0.936 518 T CA -0.186 61.940 62.100 0.044 0.000 1.060 518 T CB 0.371 69.247 68.868 0.014 0.000 0.904 518 T HN 0.560 nan 8.240 nan 0.000 0.500 519 G N 2.946 111.548 108.800 -0.331 0.000 2.866 519 G HA2 0.621 4.591 3.960 0.015 0.000 0.318 519 G HA3 0.621 4.591 3.960 0.015 0.000 0.318 519 G C -1.000 173.517 174.900 -0.637 0.000 1.336 519 G CA -0.496 44.402 45.100 -0.336 0.000 1.067 519 G HN 0.567 nan 8.290 nan 0.000 0.515 520 F N 0.352 120.256 119.950 -0.077 0.000 2.620 520 F HA 0.855 5.391 4.527 0.015 0.000 0.320 520 F C 0.337 176.121 175.800 -0.026 0.000 1.069 520 F CA -0.793 57.159 58.000 -0.080 0.000 0.953 520 F CB 3.114 42.060 39.000 -0.090 0.000 1.322 520 F HN 0.344 nan 8.300 nan 0.000 0.479 521 T N -0.855 113.819 114.554 0.200 0.000 2.886 521 T HA 0.553 4.912 4.350 0.015 0.000 0.330 521 T C -0.151 174.630 174.700 0.136 0.000 1.488 521 T CA 0.102 62.279 62.100 0.128 0.000 1.054 521 T CB 1.476 70.384 68.868 0.066 0.000 1.348 521 T HN 0.820 nan 8.240 nan 0.000 0.489 522 G N 0.671 109.549 108.800 0.131 0.000 2.571 522 G HA2 0.110 4.079 3.960 0.015 0.000 0.204 522 G HA3 0.110 4.079 3.960 0.015 0.000 0.204 522 G C 0.880 175.878 174.900 0.163 0.000 1.315 522 G CA 0.363 45.538 45.100 0.126 0.000 0.593 522 G HN 0.726 nan 8.290 nan 0.000 1.002 523 H N -0.130 118.980 119.070 0.067 0.000 2.486 523 H HA 0.407 4.972 4.556 0.015 0.000 0.287 523 H C 1.831 177.267 175.328 0.181 0.000 1.010 523 H CA 0.792 56.881 56.048 0.069 0.000 1.324 523 H CB 0.239 30.002 29.762 0.001 0.000 1.446 523 H HN 0.208 nan 8.280 nan 0.000 0.537 524 L N -1.144 120.139 121.223 0.100 0.000 2.858 524 L HA 0.184 4.534 4.340 0.015 0.000 0.251 524 L C 0.265 177.165 176.870 0.050 0.000 1.149 524 L CA 0.092 54.967 54.840 0.058 0.000 0.955 524 L CB 0.767 42.873 42.059 0.079 0.000 1.289 524 L HN 0.240 nan 8.230 nan 0.000 0.542 525 c N 0.846 119.507 118.600 0.100 0.000 4.365 525 c HA -0.205 4.374 4.570 0.015 0.000 0.299 525 c C 2.066 176.280 174.090 0.207 0.000 1.409 525 c CA 1.127 57.541 56.329 0.142 0.000 2.007 525 c CB -2.698 39.858 42.510 0.077 0.000 1.264 525 c HN 0.786 nan 8.230 nan 0.000 0.777 526 Q N -1.119 118.793 119.800 0.186 0.000 2.376 526 Q HA 0.261 4.610 4.340 0.015 0.000 0.206 526 Q C 0.547 176.694 176.000 0.245 0.000 0.921 526 Q CA 0.599 56.530 55.803 0.214 0.000 0.911 526 Q CB 0.167 28.977 28.738 0.119 0.000 1.032 526 Q HN 0.568 nan 8.270 nan 0.000 0.510 527 V N 3.406 123.437 119.914 0.196 0.000 2.439 527 V HA 0.048 4.178 4.120 0.015 0.000 0.271 527 V C -0.443 175.703 176.094 0.088 0.000 1.040 527 V CA -0.201 62.167 62.300 0.114 0.000 1.002 527 V CB 0.717 32.578 31.823 0.063 0.000 1.000 527 V HN 0.217 nan 8.190 nan 0.000 0.477 528 D N 4.328 124.695 120.400 -0.056 0.000 2.313 528 D HA 0.278 4.927 4.640 0.015 0.000 0.239 528 D C 0.699 176.627 176.300 -0.621 0.000 1.142 528 D CA -0.150 53.621 54.000 -0.381 0.000 0.847 528 D CB 1.375 41.978 40.800 -0.328 0.000 1.082 528 D HN 0.417 nan 8.370 nan 0.000 0.480 529 L N 3.074 123.950 121.223 -0.578 0.000 2.554 529 L HA 0.149 4.499 4.340 0.015 0.000 0.226 529 L C 0.350 177.048 176.870 -0.286 0.000 1.137 529 L CA -0.045 54.574 54.840 -0.368 0.000 0.863 529 L CB -0.821 41.085 42.059 -0.256 0.000 0.985 529 L HN 0.631 nan 8.230 nan 0.000 0.451 530 H N 0.000 118.933 119.070 -0.229 0.000 2.539 530 H HA 0.000 4.565 4.556 0.015 0.000 0.296 530 H CA 0.000 55.951 56.048 -0.162 0.000 1.023 530 H CB 0.000 29.707 29.762 -0.092 0.000 1.292 530 H HN 0.000 nan 8.280 nan 0.000 0.496