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 3hla_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.126 176.117 0.015 0.000 1.063 1 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 1 I CB 0.000 37.920 38.000 -0.134 0.000 1.214 2 Q N 5.118 124.965 119.800 0.078 0.000 2.263 2 Q HA 0.561 4.901 4.340 -0.000 0.000 0.266 2 Q C -1.130 174.980 176.000 0.184 0.000 1.002 2 Q CA -0.843 55.065 55.803 0.175 0.000 0.790 2 Q CB 3.430 32.256 28.738 0.146 0.000 1.272 2 Q HN 0.464 nan 8.270 nan 0.000 0.435 3 R N 0.977 121.629 120.500 0.254 0.000 2.686 3 R HA 0.516 4.856 4.340 -0.000 0.000 0.286 3 R C -0.594 175.833 176.300 0.211 0.000 0.969 3 R CA -0.779 55.432 56.100 0.186 0.000 0.898 3 R CB 1.886 32.272 30.300 0.144 0.000 1.183 3 R HN 0.429 nan 8.270 nan 0.000 0.456 4 T N 4.104 118.743 114.554 0.143 0.000 2.919 4 T HA 0.158 4.508 4.350 -0.000 0.000 0.302 4 T C -2.093 172.632 174.700 0.042 0.000 1.031 4 T CA -1.087 61.068 62.100 0.092 0.000 1.127 4 T CB 0.518 69.433 68.868 0.080 0.000 0.952 4 T HN 0.327 nan 8.240 nan 0.000 0.540 5 P HA 0.274 nan 4.420 nan 0.000 0.275 5 P C -0.711 176.591 177.300 0.003 0.000 1.227 5 P CA -0.575 62.508 63.100 -0.029 0.000 0.781 5 P CB 0.602 32.123 31.700 -0.297 0.000 0.906 6 K N 2.976 123.401 120.400 0.042 0.000 2.156 6 K HA 0.575 4.895 4.320 -0.000 0.000 0.271 6 K C -0.108 176.503 176.600 0.018 0.000 0.995 6 K CA -0.542 55.765 56.287 0.033 0.000 0.890 6 K CB 0.937 33.465 32.500 0.047 0.000 1.073 6 K HN 0.424 nan 8.250 nan 0.000 0.454 7 I N 2.381 122.974 120.570 0.038 0.000 2.509 7 I HA 0.227 4.397 4.170 -0.000 0.000 0.293 7 I C -0.537 175.663 176.117 0.139 0.000 1.020 7 I CA -0.834 60.503 61.300 0.062 0.000 1.088 7 I CB 1.910 39.927 38.000 0.029 0.000 1.267 7 I HN 0.399 nan 8.210 nan 0.000 0.430 8 Q N 5.220 125.165 119.800 0.240 0.000 2.323 8 Q HA 0.604 4.944 4.340 -0.000 0.000 0.271 8 Q C -1.402 174.842 176.000 0.408 0.000 1.048 8 Q CA -0.860 55.144 55.803 0.335 0.000 0.792 8 Q CB 3.528 32.513 28.738 0.411 0.000 1.280 8 Q HN 0.387 nan 8.270 nan 0.000 0.441 9 V N 3.705 123.838 119.914 0.366 0.000 2.417 9 V HA 0.605 4.725 4.120 -0.000 0.000 0.291 9 V C -0.948 175.435 176.094 0.482 0.000 1.024 9 V CA -0.559 61.904 62.300 0.272 0.000 0.861 9 V CB 0.302 32.269 31.823 0.240 0.000 0.985 9 V HN 0.763 nan 8.190 nan 0.000 0.436 10 Y N 1.510 121.919 120.300 0.182 0.000 2.725 10 Y HA 0.774 5.324 4.550 -0.000 0.000 0.333 10 Y C -0.441 175.492 175.900 0.054 0.000 1.242 10 Y CA -1.232 57.029 58.100 0.268 0.000 1.059 10 Y CB 1.153 39.731 38.460 0.196 0.000 1.306 10 Y HN 0.329 nan 8.280 nan 0.000 0.454 11 S N 0.841 116.780 115.700 0.398 0.000 2.525 11 S HA 0.363 4.833 4.470 -0.000 0.000 0.290 11 S C 0.780 175.534 174.600 0.256 0.000 1.152 11 S CA -0.802 57.548 58.200 0.250 0.000 1.072 11 S CB 1.798 65.254 63.200 0.427 0.000 1.027 11 S HN 0.818 nan 8.310 nan 0.000 0.500 12 R N 1.301 121.869 120.500 0.113 0.000 2.081 12 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 12 R C 0.082 176.227 176.300 -0.259 0.000 1.131 12 R CA 1.518 57.553 56.100 -0.110 0.000 0.960 12 R CB 0.009 30.148 30.300 -0.269 0.000 0.856 12 R HN 0.683 nan 8.270 nan 0.000 0.436 13 H N -0.139 119.047 119.070 0.194 0.000 2.679 13 H HA 0.323 4.879 4.556 -0.000 0.000 0.367 13 H C -2.372 173.055 175.328 0.164 0.000 1.162 13 H CA -2.754 53.380 56.048 0.144 0.000 1.181 13 H CB 1.484 31.313 29.762 0.112 0.000 1.693 13 H HN 0.128 nan 8.280 nan 0.000 0.538 14 P HA 0.047 nan 4.420 nan 0.000 0.265 14 P C -0.498 176.925 177.300 0.205 0.000 1.193 14 P CA -0.115 63.111 63.100 0.210 0.000 0.765 14 P CB 0.551 32.337 31.700 0.144 0.000 0.823 15 A N 3.811 126.777 122.820 0.242 0.000 2.328 15 A HA 0.328 4.648 4.320 -0.000 0.000 0.284 15 A C 0.116 177.776 177.584 0.127 0.000 1.160 15 A CA -0.380 51.788 52.037 0.219 0.000 0.818 15 A CB 0.131 19.390 19.000 0.433 0.000 1.087 15 A HN 0.552 nan 8.150 nan 0.000 0.504 16 E N 2.527 122.765 120.200 0.062 0.000 2.218 16 E HA 0.190 4.540 4.350 -0.000 0.000 0.263 16 E C -0.946 175.657 176.600 0.004 0.000 0.879 16 E CA -1.071 55.349 56.400 0.034 0.000 0.762 16 E CB 1.325 31.035 29.700 0.017 0.000 1.166 16 E HN 0.697 nan 8.360 nan 0.000 0.415 17 N N 1.362 120.075 118.700 0.021 0.000 2.356 17 N HA -0.008 4.732 4.740 -0.000 0.000 0.252 17 N C 1.081 176.580 175.510 -0.019 0.000 1.241 17 N CA 1.477 54.533 53.050 0.011 0.000 0.861 17 N CB 0.919 39.425 38.487 0.031 0.000 1.075 17 N HN 0.952 nan 8.380 nan 0.000 0.461 18 G N 1.063 109.838 108.800 -0.042 0.000 2.199 18 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 18 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 18 G C -0.057 174.800 174.900 -0.072 0.000 0.982 18 G CA 0.158 45.230 45.100 -0.046 0.000 0.632 18 G HN 0.554 nan 8.290 nan 0.000 0.529 19 K N 1.581 121.921 120.400 -0.099 0.000 2.235 19 K HA 0.557 4.877 4.320 -0.000 0.000 0.266 19 K C 0.777 177.266 176.600 -0.186 0.000 0.980 19 K CA 0.130 56.350 56.287 -0.111 0.000 0.849 19 K CB 1.601 34.053 32.500 -0.081 0.000 1.098 19 K HN 0.440 nan 8.250 nan 0.000 0.445 20 S N 2.711 118.304 115.700 -0.178 0.000 2.559 20 S HA 0.043 4.513 4.470 -0.000 0.000 0.282 20 S C 0.208 174.665 174.600 -0.239 0.000 1.336 20 S CA -0.198 57.855 58.200 -0.244 0.000 1.037 20 S CB 0.489 63.579 63.200 -0.183 0.000 0.853 20 S HN 0.732 nan 8.310 nan 0.000 0.523 21 N N -0.193 118.307 118.700 -0.333 0.000 3.378 21 N HA 0.539 5.279 4.740 -0.000 0.000 0.294 21 N C -2.143 173.304 175.510 -0.106 0.000 1.544 21 N CA -0.665 52.311 53.050 -0.124 0.000 0.872 21 N CB 0.880 39.209 38.487 -0.262 0.000 1.670 21 N HN 0.600 nan 8.380 nan 0.000 0.551 22 F N 0.479 120.617 119.950 0.314 0.000 2.576 22 F HA 0.587 5.114 4.527 -0.000 0.000 0.313 22 F C -0.479 175.268 175.800 -0.089 0.000 1.078 22 F CA -0.709 57.402 58.000 0.185 0.000 0.921 22 F CB 1.752 40.773 39.000 0.034 0.000 1.232 22 F HN 0.211 nan 8.300 nan 0.000 0.459 23 L N 4.272 125.336 121.223 -0.264 0.000 2.319 23 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 23 L C -1.114 175.530 176.870 -0.377 0.000 1.005 23 L CA -0.372 54.003 54.840 -0.776 0.000 0.828 23 L CB 0.741 41.958 42.059 -1.404 0.000 1.227 23 L HN 0.445 nan 8.230 nan 0.000 0.415 24 N N 3.613 122.017 118.700 -0.494 0.000 2.399 24 N HA 0.387 5.127 4.740 -0.000 0.000 0.295 24 N C -1.311 173.944 175.510 -0.424 0.000 1.048 24 N CA -0.311 52.457 53.050 -0.470 0.000 0.886 24 N CB 2.067 39.997 38.487 -0.928 0.000 1.185 24 N HN 0.546 nan 8.380 nan 0.000 0.487 25 c N 3.770 122.316 118.600 -0.090 0.000 2.321 25 c HA 0.343 4.913 4.570 -0.000 0.000 0.323 25 c C -0.830 173.402 174.090 0.237 0.000 1.191 25 c CA -0.758 55.596 56.329 0.043 0.000 1.455 25 c CB -1.374 41.154 42.510 0.030 0.000 2.083 25 c HN 0.646 nan 8.230 nan 0.000 0.442 26 Y N 6.669 127.064 120.300 0.158 0.000 2.425 26 Y HA 0.541 5.091 4.550 -0.000 0.000 0.347 26 Y C 0.028 176.071 175.900 0.237 0.000 0.976 26 Y CA -0.507 57.750 58.100 0.263 0.000 1.190 26 Y CB 1.002 39.685 38.460 0.373 0.000 1.136 26 Y HN 0.636 nan 8.280 nan 0.000 0.517 27 V N 3.771 123.659 119.914 -0.044 0.000 2.459 27 V HA 0.928 5.048 4.120 -0.000 0.000 0.295 27 V C -0.397 175.637 176.094 -0.099 0.000 1.029 27 V CA -0.333 61.914 62.300 -0.089 0.000 0.874 27 V CB 0.938 32.688 31.823 -0.121 0.000 0.985 27 V HN 0.798 nan 8.190 nan 0.000 0.438 28 S N 1.941 117.614 115.700 -0.045 0.000 2.806 28 S HA 0.869 5.339 4.470 -0.000 0.000 0.306 28 S C 0.865 175.601 174.600 0.227 0.000 1.167 28 S CA -0.155 58.083 58.200 0.062 0.000 0.847 28 S CB 1.089 64.143 63.200 -0.244 0.000 1.216 28 S HN 2.603 nan 8.310 nan 0.000 0.532 29 G N 0.296 109.178 108.800 0.137 0.000 2.233 29 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.270 29 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.270 29 G C -0.208 174.771 174.900 0.133 0.000 1.011 29 G CA 0.987 46.146 45.100 0.100 0.000 0.762 29 G HN 1.524 nan 8.290 nan 0.000 0.511 30 F N -1.198 118.773 119.950 0.035 0.000 2.541 30 F HA 0.915 5.442 4.527 0.000 0.000 0.331 30 F C -0.066 175.832 175.800 0.163 0.000 1.057 30 F CA -2.129 55.876 58.000 0.008 0.000 0.975 30 F CB 1.557 40.412 39.000 -0.242 0.000 1.246 30 F HN 0.173 nan 8.300 nan 0.000 0.484 31 H N 1.150 120.390 119.070 0.282 0.000 3.129 31 H HA 0.336 4.892 4.556 -0.000 0.000 0.342 31 H C -3.111 172.512 175.328 0.492 0.000 1.092 31 H CA -1.515 54.719 56.048 0.309 0.000 1.310 31 H CB 3.075 32.870 29.762 0.056 0.000 1.932 31 H HN 0.498 nan 8.280 nan 0.000 0.507 32 P HA 0.073 nan 4.420 nan 0.000 0.277 32 P C 0.482 178.062 177.300 0.467 0.000 1.271 32 P CA -0.264 63.059 63.100 0.371 0.000 0.795 32 P CB 1.053 32.900 31.700 0.245 0.000 1.101 33 S N -1.424 114.371 115.700 0.158 0.000 2.453 33 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 33 S C 0.192 174.901 174.600 0.181 0.000 1.005 33 S CA 0.522 58.708 58.200 -0.024 0.000 0.949 33 S CB -0.990 61.801 63.200 -0.681 0.000 0.774 33 S HN 0.465 nan 8.310 nan 0.000 0.510 34 D N 1.392 121.867 120.400 0.125 0.000 2.371 34 D HA 0.557 5.197 4.640 -0.000 0.000 0.256 34 D C -0.556 175.817 176.300 0.120 0.000 1.193 34 D CA 0.288 54.326 54.000 0.063 0.000 0.881 34 D CB 0.636 41.441 40.800 0.008 0.000 1.143 34 D HN 0.315 nan 8.370 nan 0.000 0.473 35 I N 1.066 121.659 120.570 0.039 0.000 2.827 35 I HA 0.219 4.389 4.170 -0.000 0.000 0.298 35 I C -1.486 174.563 176.117 -0.114 0.000 1.235 35 I CA -0.762 60.508 61.300 -0.050 0.000 1.021 35 I CB 1.709 39.469 38.000 -0.399 0.000 1.259 35 I HN 0.280 nan 8.210 nan 0.000 0.427 36 E N 7.086 127.205 120.200 -0.135 0.000 2.165 36 E HA 0.527 4.877 4.350 -0.000 0.000 0.266 36 E C -1.509 174.938 176.600 -0.255 0.000 0.889 36 E CA -0.750 55.552 56.400 -0.163 0.000 0.756 36 E CB 2.542 32.176 29.700 -0.110 0.000 1.131 36 E HN 0.284 nan 8.360 nan 0.000 0.411 37 V N 2.336 121.998 119.914 -0.420 0.000 2.540 37 V HA 0.408 4.528 4.120 -0.000 0.000 0.302 37 V C -0.982 174.767 176.094 -0.574 0.000 1.035 37 V CA -0.838 61.103 62.300 -0.599 0.000 0.873 37 V CB 1.445 32.611 31.823 -1.096 0.000 0.992 37 V HN 0.837 nan 8.190 nan 0.000 0.428 38 D N 2.834 123.028 120.400 -0.344 0.000 2.927 38 D HA 0.478 5.118 4.640 -0.000 0.000 0.219 38 D C -0.923 175.296 176.300 -0.136 0.000 1.248 38 D CA -0.633 53.237 54.000 -0.216 0.000 0.861 38 D CB 1.468 42.198 40.800 -0.117 0.000 1.677 38 D HN 0.351 nan 8.370 nan 0.000 0.511 39 L N 1.180 122.354 121.223 -0.082 0.000 2.360 39 L HA 0.349 4.689 4.340 -0.000 0.000 0.276 39 L C -0.462 176.405 176.870 -0.004 0.000 1.121 39 L CA -0.409 54.409 54.840 -0.036 0.000 0.845 39 L CB 0.283 42.328 42.059 -0.023 0.000 1.143 39 L HN 0.348 nan 8.230 nan 0.000 0.452 40 L N 4.286 125.514 121.223 0.009 0.000 2.313 40 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 40 L C -0.208 176.661 176.870 -0.001 0.000 1.013 40 L CA -0.644 54.197 54.840 0.001 0.000 0.816 40 L CB 1.307 43.357 42.059 -0.015 0.000 1.236 40 L HN 0.464 nan 8.230 nan 0.000 0.419 41 K N 3.467 123.838 120.400 -0.048 0.000 2.211 41 K HA 0.234 4.554 4.320 -0.000 0.000 0.275 41 K C -0.010 176.473 176.600 -0.196 0.000 1.024 41 K CA -0.424 55.717 56.287 -0.243 0.000 0.887 41 K CB 0.543 32.916 32.500 -0.211 0.000 1.084 41 K HN 0.696 nan 8.250 nan 0.000 0.463 42 N N 3.318 121.882 118.700 -0.227 0.000 2.710 42 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 42 N C 0.666 176.133 175.510 -0.071 0.000 1.059 42 N CA 1.385 54.359 53.050 -0.127 0.000 0.720 42 N CB -1.172 37.243 38.487 -0.120 0.000 0.983 42 N HN 1.097 nan 8.380 nan 0.000 0.544 43 G N -0.898 107.868 108.800 -0.057 0.000 2.458 43 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.237 43 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.237 43 G C 0.057 174.938 174.900 -0.032 0.000 1.113 43 G CA 0.739 45.819 45.100 -0.034 0.000 0.655 43 G HN 0.563 nan 8.290 nan 0.000 0.513 44 E N 1.177 121.355 120.200 -0.037 0.000 2.392 44 E HA 0.469 4.819 4.350 -0.000 0.000 0.264 44 E C 0.915 177.502 176.600 -0.022 0.000 1.024 44 E CA -0.371 56.013 56.400 -0.027 0.000 0.903 44 E CB 0.340 30.024 29.700 -0.026 0.000 0.963 44 E HN 0.525 nan 8.360 nan 0.000 0.432 45 R N 4.195 124.686 120.500 -0.016 0.000 2.490 45 R HA 0.218 4.558 4.340 -0.000 0.000 0.280 45 R C -0.462 175.837 176.300 -0.001 0.000 1.077 45 R CA -0.390 55.703 56.100 -0.012 0.000 1.065 45 R CB 0.449 30.739 30.300 -0.017 0.000 1.003 45 R HN 0.551 nan 8.270 nan 0.000 0.470 46 I N 3.468 124.043 120.570 0.009 0.000 2.472 46 I HA 0.142 4.311 4.170 -0.000 0.000 0.290 46 I C 0.595 176.722 176.117 0.016 0.000 1.016 46 I CA -0.220 61.093 61.300 0.022 0.000 1.348 46 I CB 1.532 39.559 38.000 0.045 0.000 1.417 46 I HN 0.654 nan 8.210 nan 0.000 0.521 47 E N 4.173 124.382 120.200 0.016 0.000 2.284 47 E HA 0.264 4.614 4.350 -0.000 0.000 0.255 47 E C -0.154 176.453 176.600 0.011 0.000 1.052 47 E CA -0.942 55.466 56.400 0.013 0.000 0.904 47 E CB 0.882 30.588 29.700 0.010 0.000 1.217 47 E HN 0.350 nan 8.360 nan 0.000 0.438 48 K N -0.007 120.395 120.400 0.003 0.000 3.167 48 K HA -0.144 4.176 4.320 -0.000 0.000 0.272 48 K C -1.511 175.070 176.600 -0.031 0.000 1.137 48 K CA -0.171 56.111 56.287 -0.009 0.000 0.800 48 K CB -1.018 31.484 32.500 0.003 0.000 1.253 48 K HN 0.206 nan 8.250 nan 0.000 0.497 49 V N 1.517 121.411 119.914 -0.032 0.000 2.398 49 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 49 V C 0.616 176.613 176.094 -0.160 0.000 1.026 49 V CA -0.418 61.844 62.300 -0.062 0.000 0.868 49 V CB 1.604 33.458 31.823 0.052 0.000 0.982 49 V HN 0.249 nan 8.190 nan 0.000 0.443 50 E N 2.774 122.695 120.200 -0.466 0.000 2.302 50 E HA 0.711 5.061 4.350 -0.000 0.000 0.255 50 E C -1.067 175.178 176.600 -0.591 0.000 1.099 50 E CA -0.644 55.392 56.400 -0.607 0.000 0.929 50 E CB 1.629 30.805 29.700 -0.872 0.000 1.203 50 E HN 0.980 nan 8.360 nan 0.000 0.459 51 H N -2.877 115.930 119.070 -0.437 0.000 3.060 51 H HA 0.294 4.850 4.556 -0.000 0.000 0.330 51 H C -1.102 174.135 175.328 -0.151 0.000 1.305 51 H CA -0.919 54.877 56.048 -0.421 0.000 1.209 51 H CB 0.308 29.371 29.762 -1.166 0.000 1.913 51 H HN 0.413 nan 8.280 nan 0.000 0.534 52 S N 0.626 116.357 115.700 0.051 0.000 2.617 52 S HA 0.196 4.666 4.470 -0.000 0.000 0.259 52 S C -0.336 174.295 174.600 0.052 0.000 1.301 52 S CA -0.663 57.562 58.200 0.041 0.000 0.984 52 S CB 0.476 63.739 63.200 0.104 0.000 0.954 52 S HN 0.658 nan 8.310 nan 0.000 0.572 53 D N 0.885 121.288 120.400 0.005 0.000 2.308 53 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 53 D C -0.045 176.245 176.300 -0.016 0.000 1.127 53 D CA -0.377 53.624 54.000 0.003 0.000 0.876 53 D CB 0.759 41.546 40.800 -0.022 0.000 1.176 53 D HN 0.465 nan 8.370 nan 0.000 0.446 54 L N 2.324 123.535 121.223 -0.021 0.000 2.628 54 L HA 0.033 4.373 4.340 -0.000 0.000 0.274 54 L C 0.178 176.980 176.870 -0.114 0.000 1.209 54 L CA 1.025 55.810 54.840 -0.091 0.000 0.930 54 L CB 0.074 42.060 42.059 -0.121 0.000 1.183 54 L HN 0.243 nan 8.230 nan 0.000 0.492 55 S N 3.975 119.529 115.700 -0.245 0.000 2.697 55 S HA 0.872 5.342 4.470 -0.000 0.000 0.289 55 S C -1.051 173.408 174.600 -0.235 0.000 1.149 55 S CA -0.580 57.446 58.200 -0.289 0.000 0.850 55 S CB 0.946 63.926 63.200 -0.368 0.000 1.151 55 S HN 0.488 nan 8.310 nan 0.000 0.491 56 F N 0.339 120.294 119.950 0.008 0.000 2.613 56 F HA 0.846 5.373 4.527 -0.000 0.000 0.314 56 F C 0.036 175.974 175.800 0.230 0.000 1.075 56 F CA -0.824 57.246 58.000 0.117 0.000 0.945 56 F CB 1.020 40.046 39.000 0.043 0.000 1.310 56 F HN 0.578 nan 8.300 nan 0.000 0.467 57 S N 0.570 116.515 115.700 0.409 0.000 2.667 57 S HA 0.412 4.882 4.470 -0.000 0.000 0.292 57 S C 0.867 175.511 174.600 0.073 0.000 1.108 57 S CA -0.454 57.872 58.200 0.210 0.000 0.992 57 S CB 1.159 64.441 63.200 0.136 0.000 1.269 57 S HN 0.853 nan 8.310 nan 0.000 0.528 58 K N 0.834 121.194 120.400 -0.066 0.000 2.152 58 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 58 K C 0.589 176.954 176.600 -0.392 0.000 1.048 58 K CA 1.782 57.939 56.287 -0.216 0.000 0.933 58 K CB -0.400 32.014 32.500 -0.144 0.000 0.721 58 K HN 0.764 nan 8.250 nan 0.000 0.447 59 D N -1.859 118.389 120.400 -0.253 0.000 2.460 59 D HA -0.061 4.579 4.640 -0.000 0.000 0.229 59 D C -0.393 175.800 176.300 -0.178 0.000 1.170 59 D CA -0.265 53.593 54.000 -0.237 0.000 0.827 59 D CB -0.738 40.015 40.800 -0.078 0.000 0.973 59 D HN 0.366 nan 8.370 nan 0.000 0.496 60 W N 0.360 121.621 121.300 -0.066 0.000 2.612 60 W HA -0.306 4.354 4.660 -0.000 0.000 0.266 60 W C 0.325 176.647 176.519 -0.329 0.000 1.034 60 W CA 0.650 57.842 57.345 -0.255 0.000 0.531 60 W CB -2.443 26.798 29.460 -0.365 0.000 2.052 60 W HN 0.159 nan 8.180 nan 0.000 1.427 61 S N 0.607 116.271 115.700 -0.059 0.000 2.580 61 S HA 0.552 5.022 4.470 -0.000 0.000 0.274 61 S C 0.006 174.464 174.600 -0.237 0.000 1.329 61 S CA -0.915 57.149 58.200 -0.227 0.000 1.036 61 S CB 0.916 64.066 63.200 -0.083 0.000 0.919 61 S HN 0.017 nan 8.310 nan 0.000 0.515 62 F N 1.319 121.074 119.950 -0.325 0.000 2.480 62 F HA 0.481 5.008 4.527 -0.000 0.000 0.319 62 F C 0.472 176.061 175.800 -0.352 0.000 1.230 62 F CA -0.645 57.028 58.000 -0.545 0.000 1.285 62 F CB -0.001 38.272 39.000 -1.212 0.000 1.208 62 F HN 0.770 nan 8.300 nan 0.000 0.579 63 Y N -1.552 118.795 120.300 0.077 0.000 2.604 63 Y HA 0.749 5.299 4.550 -0.000 0.000 0.331 63 Y C -2.142 173.928 175.900 0.283 0.000 1.158 63 Y CA -1.814 56.394 58.100 0.181 0.000 1.056 63 Y CB 1.056 39.550 38.460 0.057 0.000 1.330 63 Y HN 0.451 nan 8.280 nan 0.000 0.457 64 L N 3.095 124.555 121.223 0.394 0.000 2.505 64 L HA 0.555 4.895 4.340 -0.000 0.000 0.259 64 L C -1.761 175.399 176.870 0.483 0.000 0.952 64 L CA -0.971 54.080 54.840 0.351 0.000 0.840 64 L CB 2.579 44.838 42.059 0.334 0.000 1.358 64 L HN 0.751 nan 8.230 nan 0.000 0.409 65 L N 2.343 123.824 121.223 0.430 0.000 2.313 65 L HA 0.552 4.892 4.340 -0.000 0.000 0.283 65 L C -1.469 175.594 176.870 0.322 0.000 1.013 65 L CA 0.093 55.197 54.840 0.440 0.000 0.816 65 L CB 1.083 43.340 42.059 0.329 0.000 1.236 65 L HN 0.320 nan 8.230 nan 0.000 0.419 66 Y N 5.270 125.717 120.300 0.245 0.000 2.387 66 Y HA 0.621 5.171 4.550 -0.000 0.000 0.336 66 Y C -0.626 175.396 175.900 0.203 0.000 1.067 66 Y CA -0.212 58.002 58.100 0.189 0.000 1.114 66 Y CB 1.575 40.070 38.460 0.058 0.000 1.208 66 Y HN 0.646 nan 8.280 nan 0.000 0.458 67 Y N -0.995 119.368 120.300 0.104 0.000 2.638 67 Y HA 0.792 5.342 4.550 -0.000 0.000 0.335 67 Y C -1.096 174.856 175.900 0.087 0.000 1.155 67 Y CA -1.143 56.981 58.100 0.040 0.000 1.046 67 Y CB 1.958 40.416 38.460 -0.004 0.000 1.303 67 Y HN 0.471 nan 8.280 nan 0.000 0.460 68 T N 0.921 115.593 114.554 0.197 0.000 2.923 68 T HA 0.237 4.587 4.350 -0.000 0.000 0.311 68 T C -1.741 173.066 174.700 0.179 0.000 1.183 68 T CA -0.695 61.474 62.100 0.115 0.000 1.020 68 T CB 1.795 70.654 68.868 -0.014 0.000 1.165 68 T HN 0.833 nan 8.240 nan 0.000 0.482 69 E N 2.528 122.741 120.200 0.022 0.000 2.313 69 E HA 0.536 4.886 4.350 -0.000 0.000 0.276 69 E C -0.944 175.607 176.600 -0.081 0.000 1.031 69 E CA -0.440 55.723 56.400 -0.394 0.000 0.857 69 E CB 0.420 29.852 29.700 -0.447 0.000 1.040 69 E HN 0.425 nan 8.360 nan 0.000 0.408 70 F N 0.171 119.880 119.950 -0.403 0.000 2.711 70 F HA 0.556 5.083 4.527 -0.000 0.000 0.313 70 F C -1.486 174.155 175.800 -0.264 0.000 1.141 70 F CA -1.331 56.487 58.000 -0.302 0.000 0.941 70 F CB 1.288 39.986 39.000 -0.503 0.000 1.349 70 F HN 0.109 nan 8.300 nan 0.000 0.464 71 T N 3.415 117.685 114.554 -0.474 0.000 2.906 71 T HA 0.462 4.812 4.350 -0.000 0.000 0.302 71 T C -2.936 171.525 174.700 -0.398 0.000 1.002 71 T CA -1.049 60.748 62.100 -0.504 0.000 0.988 71 T CB 1.588 70.332 68.868 -0.207 0.000 0.972 71 T HN 0.515 nan 8.240 nan 0.000 0.447 72 P HA 0.234 nan 4.420 nan 0.000 0.269 72 P C -0.094 177.255 177.300 0.082 0.000 1.209 72 P CA -0.038 63.045 63.100 -0.028 0.000 0.776 72 P CB 0.763 32.533 31.700 0.117 0.000 0.876 73 T N -2.106 112.567 114.554 0.198 0.000 2.742 73 T HA 0.295 4.645 4.350 -0.000 0.000 0.282 73 T C 0.977 175.767 174.700 0.150 0.000 1.025 73 T CA -0.615 61.562 62.100 0.129 0.000 1.020 73 T CB 1.302 70.231 68.868 0.101 0.000 1.317 73 T HN 0.323 nan 8.240 nan 0.000 0.538 74 E N 0.231 120.489 120.200 0.097 0.000 2.158 74 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 74 E C 2.066 178.717 176.600 0.086 0.000 0.982 74 E CA 0.722 57.172 56.400 0.084 0.000 0.823 74 E CB 0.018 29.748 29.700 0.051 0.000 0.766 74 E HN 0.677 nan 8.360 nan 0.000 0.468 75 K N 0.993 121.439 120.400 0.077 0.000 2.167 75 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 75 K C -0.074 176.558 176.600 0.053 0.000 1.052 75 K CA 0.756 57.075 56.287 0.054 0.000 0.956 75 K CB 0.101 32.623 32.500 0.037 0.000 0.735 75 K HN -0.103 nan 8.250 nan 0.000 0.451 76 D N 2.683 123.134 120.400 0.085 0.000 2.277 76 D HA 0.071 4.711 4.640 -0.000 0.000 0.249 76 D C -0.752 175.568 176.300 0.034 0.000 1.134 76 D CA 0.012 54.019 54.000 0.011 0.000 0.863 76 D CB 1.486 42.294 40.800 0.015 0.000 1.143 76 D HN 0.260 nan 8.370 nan 0.000 0.458 77 E N 2.600 122.759 120.200 -0.070 0.000 2.249 77 E HA 0.221 4.571 4.350 -0.000 0.000 0.280 77 E C -1.116 175.403 176.600 -0.136 0.000 1.016 77 E CA -0.457 55.960 56.400 0.028 0.000 0.830 77 E CB 0.717 30.429 29.700 0.020 0.000 1.081 77 E HN 0.322 nan 8.360 nan 0.000 0.395 78 Y N 1.311 121.751 120.300 0.235 0.000 2.549 78 Y HA 0.720 5.270 4.550 0.000 0.000 0.339 78 Y C 0.236 176.218 175.900 0.136 0.000 1.053 78 Y CA -0.524 57.662 58.100 0.143 0.000 1.105 78 Y CB 2.331 40.824 38.460 0.055 0.000 1.258 78 Y HN 0.664 nan 8.280 nan 0.000 0.478 79 A N 0.204 123.150 122.820 0.211 0.000 2.599 79 A HA 0.658 4.978 4.320 -0.000 0.000 0.290 79 A C -1.992 175.631 177.584 0.065 0.000 1.101 79 A CA -0.733 51.383 52.037 0.131 0.000 0.674 79 A CB 1.114 20.160 19.000 0.076 0.000 1.277 79 A HN 0.840 nan 8.150 nan 0.000 0.419 80 c N 0.901 119.522 118.600 0.035 0.000 2.396 80 c HA 0.819 5.389 4.570 -0.000 0.000 0.321 80 c C -0.245 173.823 174.090 -0.037 0.000 1.233 80 c CA -0.478 55.839 56.329 -0.020 0.000 1.440 80 c CB 0.563 43.064 42.510 -0.016 0.000 2.110 80 c HN 0.887 nan 8.230 nan 0.000 0.473 81 R N 4.621 125.078 120.500 -0.073 0.000 2.393 81 R HA 0.810 5.150 4.340 -0.000 0.000 0.310 81 R C -1.559 174.668 176.300 -0.121 0.000 0.968 81 R CA -0.292 55.764 56.100 -0.073 0.000 0.867 81 R CB 1.594 31.855 30.300 -0.065 0.000 1.124 81 R HN 0.680 nan 8.270 nan 0.000 0.450 82 V N 3.590 123.440 119.914 -0.107 0.000 2.789 82 V HA 0.394 4.514 4.120 -0.000 0.000 0.311 82 V C -0.924 175.112 176.094 -0.095 0.000 1.073 82 V CA -0.956 61.258 62.300 -0.143 0.000 0.921 82 V CB 2.107 33.833 31.823 -0.161 0.000 1.009 82 V HN 0.827 nan 8.190 nan 0.000 0.426 83 N N 2.039 120.683 118.700 -0.093 0.000 2.397 83 N HA 0.498 5.238 4.740 -0.000 0.000 0.291 83 N C -1.327 174.184 175.510 0.003 0.000 1.065 83 N CA -0.504 52.521 53.050 -0.041 0.000 0.884 83 N CB 1.578 40.033 38.487 -0.053 0.000 1.551 83 N HN 0.915 nan 8.380 nan 0.000 0.487 84 H N 2.636 121.655 119.070 -0.084 0.000 3.008 84 H HA 0.267 4.823 4.556 -0.000 0.000 0.354 84 H C -0.240 175.079 175.328 -0.014 0.000 1.252 84 H CA -0.624 55.384 56.048 -0.067 0.000 1.117 84 H CB 1.942 31.648 29.762 -0.093 0.000 1.857 84 H HN 0.297 nan 8.280 nan 0.000 0.547 85 V N 2.673 122.267 119.914 -0.534 0.000 2.688 85 V HA -0.213 3.907 4.120 -0.000 0.000 0.256 85 V C 2.135 178.176 176.094 -0.087 0.000 1.084 85 V CA 2.932 65.073 62.300 -0.264 0.000 1.103 85 V CB -0.669 30.992 31.823 -0.271 0.000 0.688 85 V HN 0.903 nan 8.190 nan 0.000 0.480 86 T N -2.402 112.188 114.554 0.059 0.000 3.088 86 T HA 0.146 4.496 4.350 -0.000 0.000 0.259 86 T C 0.612 175.377 174.700 0.109 0.000 1.122 86 T CA 0.150 62.337 62.100 0.145 0.000 1.095 86 T CB -0.338 68.692 68.868 0.271 0.000 0.930 86 T HN 0.353 nan 8.240 nan 0.000 0.508 87 L N 2.062 123.347 121.223 0.102 0.000 2.257 87 L HA 0.373 4.713 4.340 -0.000 0.000 0.290 87 L C 1.311 178.199 176.870 0.029 0.000 1.044 87 L CA -0.606 54.271 54.840 0.062 0.000 0.810 87 L CB 1.296 43.392 42.059 0.061 0.000 1.193 87 L HN 0.070 nan 8.230 nan 0.000 0.425 88 S N 1.690 117.404 115.700 0.023 0.000 2.465 88 S HA -0.116 4.354 4.470 -0.000 0.000 0.241 88 S C 0.461 175.064 174.600 0.006 0.000 1.000 88 S CA 1.099 59.307 58.200 0.012 0.000 0.964 88 S CB -0.152 63.055 63.200 0.012 0.000 0.763 88 S HN 0.693 nan 8.310 nan 0.000 0.512 89 Q N -0.210 119.594 119.800 0.006 0.000 2.522 89 Q HA 0.287 4.627 4.340 -0.000 0.000 0.285 89 Q C -3.083 172.915 176.000 -0.002 0.000 0.982 89 Q CA -1.928 53.875 55.803 -0.000 0.000 0.805 89 Q CB 1.756 30.495 28.738 0.001 0.000 1.457 89 Q HN -0.012 nan 8.270 nan 0.000 0.394 90 P HA 0.161 nan 4.420 nan 0.000 0.274 90 P C -1.334 175.956 177.300 -0.016 0.000 1.231 90 P CA -0.080 63.008 63.100 -0.019 0.000 0.790 90 P CB 0.733 32.414 31.700 -0.031 0.000 0.951 91 K N 2.344 122.731 120.400 -0.022 0.000 2.293 91 K HA 0.442 4.762 4.320 -0.000 0.000 0.267 91 K C -0.119 176.471 176.600 -0.017 0.000 1.010 91 K CA -0.563 55.715 56.287 -0.014 0.000 0.875 91 K CB 0.832 33.325 32.500 -0.011 0.000 1.106 91 K HN 0.437 nan 8.250 nan 0.000 0.450 92 I N 4.128 124.695 120.570 -0.005 0.000 2.282 92 I HA 0.070 4.240 4.170 -0.000 0.000 0.290 92 I C -0.262 175.868 176.117 0.021 0.000 1.090 92 I CA -0.658 60.644 61.300 0.002 0.000 1.231 92 I CB 1.053 39.055 38.000 0.003 0.000 1.434 92 I HN 0.235 nan 8.210 nan 0.000 0.487 93 V N 7.743 127.676 119.914 0.032 0.000 2.350 93 V HA 0.301 4.421 4.120 -0.000 0.000 0.276 93 V C 0.231 176.380 176.094 0.092 0.000 1.028 93 V CA -0.502 61.833 62.300 0.059 0.000 0.860 93 V CB 1.107 32.968 31.823 0.065 0.000 0.990 93 V HN 0.603 nan 8.190 nan 0.000 0.453 94 K N 5.388 125.848 120.400 0.100 0.000 2.258 94 K HA 0.160 4.480 4.320 -0.000 0.000 0.264 94 K C -0.580 176.151 176.600 0.218 0.000 1.007 94 K CA -0.140 56.234 56.287 0.145 0.000 0.941 94 K CB 0.643 33.205 32.500 0.103 0.000 0.966 94 K HN 0.776 nan 8.250 nan 0.000 0.480 95 W N 3.304 124.659 121.300 0.092 0.000 2.287 95 W HA 0.108 4.768 4.660 -0.000 0.000 0.313 95 W C -0.572 176.014 176.519 0.112 0.000 1.267 95 W CA -0.227 57.178 57.345 0.101 0.000 1.201 95 W CB 0.577 30.101 29.460 0.105 0.000 1.196 95 W HN 0.423 nan 8.180 nan 0.000 0.536 96 D N 5.054 125.239 120.400 -0.358 0.000 2.502 96 D HA 0.199 4.839 4.640 -0.000 0.000 0.249 96 D C 0.967 176.809 176.300 -0.763 0.000 1.092 96 D CA -0.574 53.156 54.000 -0.450 0.000 0.839 96 D CB 1.486 42.184 40.800 -0.170 0.000 1.264 96 D HN 0.664 nan 8.370 nan 0.000 0.511 97 R N 1.811 121.813 120.500 -0.829 0.000 2.313 97 R HA 0.119 4.459 4.340 -0.000 0.000 0.199 97 R C -0.375 175.815 176.300 -0.184 0.000 0.958 97 R CA 0.268 55.992 56.100 -0.625 0.000 1.047 97 R CB 0.272 30.258 30.300 -0.524 0.000 0.955 97 R HN 0.088 nan 8.270 nan 0.000 0.481 98 D N 0.470 120.778 120.400 -0.154 0.000 2.349 98 D HA 0.200 4.840 4.640 -0.000 0.000 0.214 98 D C 0.304 176.593 176.300 -0.017 0.000 1.063 98 D CA 0.474 54.441 54.000 -0.055 0.000 0.847 98 D CB 0.363 41.131 40.800 -0.053 0.000 0.933 98 D HN 0.257 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.597 119.600 -0.005 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.323 55.300 0.039 0.000 0.988 99 M CB 0.000 32.619 32.600 0.032 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411