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 1bte_1_A DATA FIRST_RESID 7 DATA SEQUENCE ETQEcLFFNA NWERDRTNQT GVEPcYGXXX XRRHcFATWK NISGSIEIVK DATA SEQUENCE QGcWLDDINc YDRTDcIEKK DSPEVYFccc EGNMcNEKFS YFPEME 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.582 176.600 -0.031 0.000 1.382 7 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 7 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 8 T N 1.318 115.846 114.554 -0.042 0.000 2.815 8 T HA 0.301 4.653 4.350 0.004 0.000 0.289 8 T C 0.104 174.783 174.700 -0.035 0.000 1.000 8 T CA -0.413 61.670 62.100 -0.028 0.000 0.958 8 T CB 1.736 70.589 68.868 -0.025 0.000 0.944 8 T HN 0.038 nan 8.240 nan 0.000 0.442 9 Q N 1.304 121.078 119.800 -0.042 0.000 2.353 9 Q HA 0.216 4.559 4.340 0.004 0.000 0.240 9 Q C 0.445 176.383 176.000 -0.104 0.000 0.868 9 Q CA 0.152 55.902 55.803 -0.089 0.000 0.944 9 Q CB 0.887 29.579 28.738 -0.076 0.000 1.104 9 Q HN 0.831 nan 8.270 nan 0.000 0.531 10 E N -1.508 118.667 120.200 -0.043 0.000 2.392 10 E HA 0.627 4.980 4.350 0.004 0.000 0.279 10 E C -1.274 175.341 176.600 0.025 0.000 0.964 10 E CA -0.931 55.455 56.400 -0.024 0.000 0.777 10 E CB 1.436 31.120 29.700 -0.026 0.000 1.249 10 E HN -0.053 nan 8.360 nan 0.000 0.449 11 c N 1.392 120.025 118.600 0.056 0.000 2.994 11 c HA 0.436 5.008 4.570 0.004 0.000 0.304 11 c C -0.396 173.752 174.090 0.095 0.000 1.273 11 c CA -0.968 55.409 56.329 0.080 0.000 1.537 11 c CB 1.666 44.248 42.510 0.122 0.000 2.001 11 c HN 0.781 nan 8.230 nan 0.000 0.471 12 L N 2.328 123.594 121.223 0.072 0.000 2.455 12 L HA 0.310 4.653 4.340 0.004 0.000 0.272 12 L C -0.696 176.252 176.870 0.130 0.000 1.174 12 L CA 0.635 55.528 54.840 0.088 0.000 0.869 12 L CB 0.133 42.223 42.059 0.052 0.000 1.130 12 L HN 0.767 nan 8.230 nan 0.000 0.474 13 F N 6.420 126.389 119.950 0.031 0.000 2.458 13 F HA 0.522 5.052 4.527 0.005 0.000 0.336 13 F C -1.060 174.804 175.800 0.107 0.000 1.114 13 F CA -0.708 57.323 58.000 0.050 0.000 0.987 13 F CB 1.346 40.368 39.000 0.037 0.000 1.130 13 F HN 0.361 nan 8.300 nan 0.000 0.458 14 F N 5.856 125.348 119.950 -0.763 0.000 2.596 14 F HA 0.424 4.954 4.527 0.005 0.000 0.311 14 F C -1.714 173.708 175.800 -0.631 0.000 1.116 14 F CA -0.750 56.943 58.000 -0.511 0.000 0.957 14 F CB 1.488 40.328 39.000 -0.266 0.000 1.250 14 F HN 0.454 nan 8.300 nan 0.000 0.444 15 N N 3.558 122.154 118.700 -0.173 0.000 2.594 15 N HA 0.444 5.187 4.740 0.004 0.000 0.280 15 N C -0.087 175.577 175.510 0.256 0.000 1.156 15 N CA 0.265 53.357 53.050 0.069 0.000 0.831 15 N CB 1.751 40.278 38.487 0.066 0.000 1.379 15 N HN 0.722 nan 8.380 nan 0.000 0.536 16 A N 2.911 125.959 122.820 0.379 0.000 2.070 16 A HA -0.068 4.255 4.320 0.004 0.000 0.220 16 A C 0.997 178.757 177.584 0.293 0.000 1.159 16 A CA 1.021 53.290 52.037 0.387 0.000 0.656 16 A CB -0.158 19.047 19.000 0.341 0.000 0.800 16 A HN 0.635 nan 8.150 nan 0.000 0.453 17 N N 0.240 119.070 118.700 0.216 0.000 2.327 17 N HA 0.019 4.762 4.740 0.004 0.000 0.231 17 N C 1.116 176.673 175.510 0.078 0.000 1.130 17 N CA 0.131 53.237 53.050 0.095 0.000 0.845 17 N CB -0.279 38.262 38.487 0.091 0.000 1.073 17 N HN 0.861 nan 8.380 nan 0.000 0.496 18 W N 0.751 122.081 121.300 0.050 0.000 2.342 18 W HA -0.060 4.602 4.660 0.004 0.000 0.297 18 W C 0.861 177.410 176.519 0.050 0.000 1.213 18 W CA 0.565 57.947 57.345 0.061 0.000 1.251 18 W CB -0.654 28.829 29.460 0.038 0.000 1.136 18 W HN 0.053 nan 8.180 nan 0.000 0.526 19 E N 1.328 121.025 120.200 -0.838 0.000 2.028 19 E HA -0.213 4.140 4.350 0.004 0.000 0.191 19 E C 2.360 178.795 176.600 -0.274 0.000 0.988 19 E CA 2.255 58.216 56.400 -0.731 0.000 0.799 19 E CB -0.465 28.685 29.700 -0.917 0.000 0.755 19 E HN 0.539 nan 8.360 nan 0.000 0.447 20 R N 0.824 121.201 120.500 -0.205 0.000 2.115 20 R HA -0.062 4.281 4.340 0.004 0.000 0.226 20 R C 1.076 177.362 176.300 -0.023 0.000 1.100 20 R CA 1.424 57.469 56.100 -0.092 0.000 0.980 20 R CB -0.130 30.125 30.300 -0.075 0.000 0.875 20 R HN -0.058 nan 8.270 nan 0.000 0.445 21 D N 0.662 121.074 120.400 0.019 0.000 2.347 21 D HA 0.006 4.648 4.640 0.004 0.000 0.213 21 D C -0.083 176.275 176.300 0.096 0.000 0.985 21 D CA 0.289 54.334 54.000 0.075 0.000 0.879 21 D CB 0.158 41.035 40.800 0.129 0.000 0.919 21 D HN 0.065 nan 8.370 nan 0.000 0.526 22 R N 0.354 120.910 120.500 0.094 0.000 3.332 22 R HA -0.123 4.219 4.340 0.004 0.000 0.263 22 R C 0.114 176.508 176.300 0.156 0.000 1.053 22 R CA 0.694 56.861 56.100 0.112 0.000 0.705 22 R CB -3.306 27.035 30.300 0.068 0.000 1.166 22 R HN 0.416 nan 8.270 nan 0.000 0.427 23 T N -3.373 111.328 114.554 0.246 0.000 2.910 23 T HA 0.602 4.955 4.350 0.004 0.000 0.287 23 T C 0.394 175.277 174.700 0.306 0.000 1.050 23 T CA -0.971 61.285 62.100 0.260 0.000 1.011 23 T CB 1.914 71.009 68.868 0.378 0.000 1.195 23 T HN 0.054 nan 8.240 nan 0.000 0.540 24 N N 1.090 119.906 118.700 0.193 0.000 2.381 24 N HA 0.096 4.838 4.740 0.004 0.000 0.241 24 N C 1.050 176.638 175.510 0.130 0.000 1.279 24 N CA -0.225 52.888 53.050 0.104 0.000 0.896 24 N CB 0.624 39.133 38.487 0.038 0.000 1.118 24 N HN 0.859 nan 8.380 nan 0.000 0.438 25 Q N -0.298 119.280 119.800 -0.370 0.000 2.096 25 Q HA -0.038 4.304 4.340 0.004 0.000 0.197 25 Q C -0.093 175.630 176.000 -0.461 0.000 0.964 25 Q CA 0.939 56.304 55.803 -0.730 0.000 0.838 25 Q CB 0.289 28.106 28.738 -1.535 0.000 0.906 25 Q HN 0.823 nan 8.270 nan 0.000 0.444 26 T N -3.993 110.398 114.554 -0.273 0.000 2.841 26 T HA 0.800 5.153 4.350 0.004 0.000 0.296 26 T C -0.050 174.708 174.700 0.097 0.000 1.166 26 T CA -0.399 61.639 62.100 -0.104 0.000 1.007 26 T CB 1.991 70.737 68.868 -0.203 0.000 1.253 26 T HN 0.350 nan 8.240 nan 0.000 0.511 27 G N -0.423 108.482 108.800 0.175 0.000 2.455 27 G HA2 0.448 4.411 3.960 0.004 0.000 0.223 27 G HA3 0.448 4.411 3.960 0.004 0.000 0.223 27 G C -1.942 173.039 174.900 0.136 0.000 1.226 27 G CA -0.088 45.075 45.100 0.106 0.000 0.948 27 G HN 1.231 nan 8.290 nan 0.000 0.478 28 V N 1.271 121.226 119.914 0.069 0.000 2.407 28 V HA 0.564 4.687 4.120 0.004 0.000 0.291 28 V C -0.118 175.992 176.094 0.026 0.000 1.018 28 V CA -0.489 61.849 62.300 0.063 0.000 0.842 28 V CB 1.309 33.148 31.823 0.026 0.000 0.996 28 V HN 0.730 nan 8.190 nan 0.000 0.426 29 E N 7.197 127.443 120.200 0.077 0.000 2.227 29 E HA 0.396 4.749 4.350 0.004 0.000 0.282 29 E C -2.487 174.108 176.600 -0.008 0.000 1.015 29 E CA -2.079 54.328 56.400 0.012 0.000 0.823 29 E CB 1.709 31.498 29.700 0.149 0.000 1.081 29 E HN 0.419 nan 8.360 nan 0.000 0.396 30 P HA 0.130 nan 4.420 nan 0.000 0.287 30 P C -0.794 176.338 177.300 -0.279 0.000 1.281 30 P CA -0.489 62.498 63.100 -0.188 0.000 0.781 30 P CB 0.563 32.170 31.700 -0.153 0.000 0.903 31 c N 4.519 122.922 118.600 -0.328 0.000 2.347 31 c HA 0.439 5.012 4.570 0.004 0.000 0.353 31 c C 0.805 174.646 174.090 -0.415 0.000 1.273 31 c CA 0.088 56.285 56.329 -0.221 0.000 1.861 31 c CB -1.444 41.028 42.510 -0.063 0.000 2.420 31 c HN 0.593 nan 8.230 nan 0.000 0.542 32 Y N 1.284 121.609 120.300 0.043 0.000 2.518 32 Y HA 0.673 5.226 4.550 0.004 0.000 0.150 32 Y C 1.477 177.393 175.900 0.028 0.000 1.318 32 Y CA 0.769 58.886 58.100 0.028 0.000 1.605 32 Y CB -0.853 37.617 38.460 0.017 0.000 1.099 32 Y HN 0.919 nan 8.280 nan 0.000 0.380 39 R N 1.817 122.298 120.500 -0.031 0.000 2.500 39 R HA 0.767 5.110 4.340 0.004 0.000 0.277 39 R C -0.325 175.906 176.300 -0.114 0.000 1.026 39 R CA -0.771 55.351 56.100 0.036 0.000 1.058 39 R CB 1.290 31.608 30.300 0.029 0.000 1.078 39 R HN 0.766 nan 8.270 nan 0.000 0.509 40 H N -0.561 118.631 119.070 0.203 0.000 2.949 40 H HA 0.379 4.937 4.556 0.004 0.000 0.356 40 H C -0.676 174.810 175.328 0.264 0.000 1.212 40 H CA -0.809 55.366 56.048 0.212 0.000 1.136 40 H CB 1.948 31.850 29.762 0.232 0.000 1.869 40 H HN 0.493 nan 8.280 nan 0.000 0.556 41 c N 1.577 120.387 118.600 0.350 0.000 2.401 41 c HA 0.642 5.215 4.570 0.004 0.000 0.356 41 c C -0.280 174.009 174.090 0.332 0.000 1.192 41 c CA -0.611 55.904 56.329 0.311 0.000 2.028 41 c CB -0.003 42.598 42.510 0.152 0.000 2.344 41 c HN 0.664 nan 8.230 nan 0.000 0.525 42 F N -0.350 119.657 119.950 0.095 0.000 2.662 42 F HA 0.879 5.409 4.527 0.004 0.000 0.312 42 F C -0.639 175.089 175.800 -0.120 0.000 1.113 42 F CA -1.214 56.719 58.000 -0.110 0.000 0.951 42 F CB 0.859 39.777 39.000 -0.137 0.000 1.344 42 F HN 0.765 nan 8.300 nan 0.000 0.462 43 A N 0.941 123.521 122.820 -0.399 0.000 2.475 43 A HA 0.847 5.169 4.320 0.004 0.000 0.301 43 A C -1.010 176.544 177.584 -0.050 0.000 1.059 43 A CA -0.327 51.434 52.037 -0.459 0.000 0.710 43 A CB 1.413 20.030 19.000 -0.639 0.000 1.288 43 A HN 1.357 nan 8.150 nan 0.000 0.408 44 T N -1.122 113.464 114.554 0.052 0.000 2.886 44 T HA 0.786 5.138 4.350 0.004 0.000 0.292 44 T C -0.782 174.019 174.700 0.168 0.000 1.012 44 T CA -0.460 61.760 62.100 0.198 0.000 0.982 44 T CB 0.818 69.879 68.868 0.321 0.000 1.018 44 T HN 1.685 nan 8.240 nan 0.000 0.451 45 W N 0.592 121.812 121.300 -0.133 0.000 3.074 45 W HA 0.755 5.417 4.660 0.002 0.000 0.332 45 W C -1.829 174.657 176.519 -0.055 0.000 1.253 45 W CA -1.224 56.015 57.345 -0.176 0.000 1.180 45 W CB 1.200 30.468 29.460 -0.321 0.000 1.445 45 W HN 0.612 nan 8.180 nan 0.000 0.573 46 K N 1.763 122.221 120.400 0.098 0.000 2.156 46 K HA 0.387 4.710 4.320 0.004 0.000 0.254 46 K C -1.205 175.380 176.600 -0.025 0.000 0.950 46 K CA -1.125 55.166 56.287 0.007 0.000 0.849 46 K CB 1.682 34.205 32.500 0.038 0.000 1.100 46 K HN 0.447 nan 8.250 nan 0.000 0.434 47 N N 3.052 121.651 118.700 -0.169 0.000 2.581 47 N HA 0.203 4.945 4.740 0.004 0.000 0.279 47 N C -1.571 173.895 175.510 -0.074 0.000 1.124 47 N CA -0.444 52.484 53.050 -0.204 0.000 0.833 47 N CB 0.627 38.757 38.487 -0.596 0.000 1.338 47 N HN 0.434 nan 8.380 nan 0.000 0.533 48 I N 2.295 122.850 120.570 -0.025 0.000 2.354 48 I HA 0.265 4.437 4.170 0.004 0.000 0.286 48 I C 0.487 176.604 176.117 0.000 0.000 1.007 48 I CA -0.279 61.023 61.300 0.003 0.000 1.167 48 I CB 0.453 38.460 38.000 0.011 0.000 1.320 48 I HN 0.571 nan 8.210 nan 0.000 0.458 49 S N 4.623 120.329 115.700 0.009 0.000 3.581 49 S HA -0.207 4.266 4.470 0.004 0.000 0.354 49 S C 1.347 175.948 174.600 0.002 0.000 1.059 49 S CA 1.048 59.255 58.200 0.012 0.000 1.060 49 S CB -1.355 61.852 63.200 0.012 0.000 0.908 49 S HN 1.375 nan 8.310 nan 0.000 0.475 50 G N -0.718 108.076 108.800 -0.011 0.000 2.241 50 G HA2 -0.285 3.677 3.960 0.004 0.000 0.244 50 G HA3 -0.285 3.677 3.960 0.004 0.000 0.244 50 G C 0.045 174.924 174.900 -0.035 0.000 0.998 50 G CA 0.080 45.166 45.100 -0.022 0.000 0.621 50 G HN 1.063 nan 8.290 nan 0.000 0.519 51 S N 1.954 117.639 115.700 -0.025 0.000 2.448 51 S HA 0.596 5.069 4.470 0.004 0.000 0.279 51 S C 0.427 175.016 174.600 -0.019 0.000 1.195 51 S CA -0.319 57.868 58.200 -0.021 0.000 1.051 51 S CB 0.755 63.951 63.200 -0.007 0.000 0.948 51 S HN 0.326 nan 8.310 nan 0.000 0.493 52 I N 3.290 123.845 120.570 -0.025 0.000 2.353 52 I HA 0.375 4.547 4.170 0.004 0.000 0.293 52 I C 0.481 176.608 176.117 0.017 0.000 0.992 52 I CA -0.334 60.967 61.300 0.001 0.000 1.268 52 I CB 1.108 39.073 38.000 -0.059 0.000 1.387 52 I HN 0.648 nan 8.210 nan 0.000 0.478 53 E N 6.823 127.055 120.200 0.053 0.000 2.220 53 E HA 0.432 4.785 4.350 0.004 0.000 0.256 53 E C -0.936 175.673 176.600 0.015 0.000 0.881 53 E CA -0.620 55.801 56.400 0.036 0.000 0.766 53 E CB 1.482 31.214 29.700 0.052 0.000 1.187 53 E HN 0.466 nan 8.360 nan 0.000 0.419 54 I N 4.508 124.995 120.570 -0.139 0.000 2.588 54 I HA -0.024 4.149 4.170 0.004 0.000 0.283 54 I C 1.091 177.112 176.117 -0.159 0.000 1.119 54 I CA -0.126 60.979 61.300 -0.323 0.000 1.419 54 I CB 1.179 38.586 38.000 -0.989 0.000 1.394 54 I HN 0.514 nan 8.210 nan 0.000 0.562 55 V N 5.268 125.144 119.914 -0.062 0.000 2.490 55 V HA 0.115 4.237 4.120 0.004 0.000 0.238 55 V C 0.619 176.769 176.094 0.094 0.000 1.056 55 V CA 1.066 63.405 62.300 0.065 0.000 1.075 55 V CB -0.202 31.683 31.823 0.103 0.000 0.746 55 V HN 0.681 nan 8.190 nan 0.000 0.479 56 K N -0.330 120.090 120.400 0.035 0.000 2.532 56 K HA 0.629 4.951 4.320 0.004 0.000 0.265 56 K C -1.434 174.986 176.600 -0.300 0.000 0.948 56 K CA -0.506 55.789 56.287 0.013 0.000 0.842 56 K CB 2.745 35.394 32.500 0.247 0.000 1.392 56 K HN 0.165 nan 8.250 nan 0.000 0.436 57 Q N -0.105 119.437 119.800 -0.430 0.000 2.397 57 Q HA 0.755 5.098 4.340 0.004 0.000 0.275 57 Q C -0.634 175.013 176.000 -0.588 0.000 1.090 57 Q CA -0.872 54.535 55.803 -0.660 0.000 0.809 57 Q CB 2.635 31.165 28.738 -0.347 0.000 1.362 57 Q HN 0.848 nan 8.270 nan 0.000 0.431 58 G N -0.159 108.287 108.800 -0.590 0.000 2.344 58 G HA2 0.180 4.143 3.960 0.004 0.000 0.282 58 G HA3 0.180 4.143 3.960 0.004 0.000 0.282 58 G C -1.211 173.889 174.900 0.332 0.000 1.281 58 G CA -0.797 44.361 45.100 0.097 0.000 0.877 58 G HN 0.684 nan 8.290 nan 0.000 0.494 59 c N 0.324 119.194 118.600 0.449 0.000 2.604 59 c HA 0.680 5.252 4.570 0.004 0.000 0.396 59 c C -0.092 174.369 174.090 0.618 0.000 1.282 59 c CA -0.170 56.428 56.329 0.448 0.000 2.292 59 c CB 0.553 43.219 42.510 0.260 0.000 2.633 59 c HN 0.483 nan 8.230 nan 0.000 0.620 60 W N 2.027 123.542 121.300 0.358 0.000 2.554 60 W HA 0.535 5.198 4.660 0.005 0.000 0.324 60 W C -0.119 176.508 176.519 0.180 0.000 1.018 60 W CA -0.628 56.842 57.345 0.208 0.000 1.243 60 W CB 1.125 30.699 29.460 0.191 0.000 1.345 60 W HN 0.695 nan 8.180 nan 0.000 0.441 61 L N 2.810 123.952 121.223 -0.135 0.000 2.470 61 L HA 0.208 4.550 4.340 0.004 0.000 0.219 61 L C 0.697 177.573 176.870 0.010 0.000 1.071 61 L CA 0.927 55.771 54.840 0.006 0.000 0.850 61 L CB -0.794 41.244 42.059 -0.035 0.000 1.040 61 L HN 0.255 nan 8.230 nan 0.000 0.475 62 D N 1.470 121.772 120.400 -0.164 0.000 2.362 62 D HA 0.404 5.047 4.640 0.004 0.000 0.242 62 D C 0.331 176.766 176.300 0.225 0.000 1.132 62 D CA 0.698 54.703 54.000 0.008 0.000 0.907 62 D CB 0.476 41.251 40.800 -0.042 0.000 1.195 62 D HN 0.575 nan 8.370 nan 0.000 0.429 63 D N 0.578 121.075 120.400 0.161 0.000 2.525 63 D HA 0.349 4.992 4.640 0.004 0.000 0.235 63 D C 0.272 176.665 176.300 0.156 0.000 1.137 63 D CA 0.510 54.608 54.000 0.162 0.000 0.868 63 D CB 0.275 41.133 40.800 0.097 0.000 1.180 63 D HN 0.399 nan 8.370 nan 0.000 0.465 64 I N 0.441 121.057 120.570 0.077 0.000 2.947 64 I HA 0.310 4.482 4.170 0.004 0.000 0.301 64 I C -1.502 174.517 176.117 -0.165 0.000 1.453 64 I CA -0.887 60.370 61.300 -0.071 0.000 0.984 64 I CB 2.291 40.195 38.000 -0.160 0.000 1.333 64 I HN 0.528 nan 8.210 nan 0.000 0.475 65 N N 3.849 122.441 118.700 -0.181 0.000 2.361 65 N HA 0.543 5.286 4.740 0.004 0.000 0.302 65 N C -1.376 173.989 175.510 -0.242 0.000 1.074 65 N CA -0.393 52.558 53.050 -0.165 0.000 0.850 65 N CB 2.087 40.501 38.487 -0.122 0.000 1.228 65 N HN 0.467 nan 8.380 nan 0.000 0.491 66 c N 0.888 119.383 118.600 -0.175 0.000 2.505 66 c HA 0.375 4.948 4.570 0.004 0.000 0.358 66 c C 1.474 175.494 174.090 -0.117 0.000 1.226 66 c CA -0.578 55.657 56.329 -0.157 0.000 1.900 66 c CB 0.081 42.569 42.510 -0.037 0.000 2.306 66 c HN 0.748 nan 8.230 nan 0.000 0.512 67 Y N 0.481 120.820 120.300 0.065 0.000 2.395 67 Y HA 0.093 4.646 4.550 0.006 0.000 0.293 67 Y C 0.903 176.844 175.900 0.068 0.000 1.123 67 Y CA 1.284 59.426 58.100 0.070 0.000 1.227 67 Y CB -0.054 38.463 38.460 0.096 0.000 1.012 67 Y HN 0.732 nan 8.280 nan 0.000 0.552 68 D N -2.784 117.744 120.400 0.214 0.000 2.756 68 D HA 0.458 5.101 4.640 0.004 0.000 0.226 68 D C 0.976 177.352 176.300 0.127 0.000 1.186 68 D CA 0.001 54.090 54.000 0.149 0.000 0.845 68 D CB 1.071 41.957 40.800 0.144 0.000 1.610 68 D HN -0.089 nan 8.370 nan 0.000 0.465 69 R N 1.324 121.886 120.500 0.103 0.000 2.062 69 R HA 0.058 4.400 4.340 0.004 0.000 0.229 69 R C 1.913 178.272 176.300 0.099 0.000 1.128 69 R CA 2.511 58.673 56.100 0.102 0.000 0.960 69 R CB -1.923 28.421 30.300 0.074 0.000 0.855 69 R HN 0.686 nan 8.270 nan 0.000 0.432 70 T N -0.327 114.275 114.554 0.081 0.000 2.953 70 T HA 0.161 4.514 4.350 0.004 0.000 0.247 70 T C 0.660 175.407 174.700 0.078 0.000 1.029 70 T CA 0.589 62.730 62.100 0.068 0.000 1.144 70 T CB 0.240 69.137 68.868 0.049 0.000 0.870 70 T HN 0.370 nan 8.240 nan 0.000 0.446 71 D N 0.279 120.734 120.400 0.091 0.000 2.210 71 D HA 0.344 4.987 4.640 0.004 0.000 0.249 71 D C -0.844 175.539 176.300 0.138 0.000 1.062 71 D CA -0.490 53.573 54.000 0.105 0.000 0.891 71 D CB 1.647 42.518 40.800 0.119 0.000 1.186 71 D HN 0.274 nan 8.370 nan 0.000 0.432 72 c N 3.754 122.437 118.600 0.139 0.000 2.281 72 c HA 0.492 5.065 4.570 0.004 0.000 0.336 72 c C -0.092 174.145 174.090 0.245 0.000 1.217 72 c CA -0.380 56.047 56.329 0.162 0.000 1.730 72 c CB -1.910 40.678 42.510 0.130 0.000 2.338 72 c HN 0.345 nan 8.230 nan 0.000 0.521 73 I N 4.498 125.247 120.570 0.299 0.000 2.533 73 I HA 0.338 4.511 4.170 0.004 0.000 0.290 73 I C -0.597 175.781 176.117 0.436 0.000 1.056 73 I CA -0.382 61.147 61.300 0.382 0.000 1.057 73 I CB 1.988 40.211 38.000 0.372 0.000 1.240 73 I HN 0.483 nan 8.210 nan 0.000 0.423 74 E N 5.795 126.283 120.200 0.481 0.000 2.174 74 E HA 0.303 4.656 4.350 0.004 0.000 0.282 74 E C -0.428 176.259 176.600 0.146 0.000 0.992 74 E CA -0.123 56.510 56.400 0.388 0.000 0.803 74 E CB 1.109 31.061 29.700 0.421 0.000 1.090 74 E HN 0.426 nan 8.360 nan 0.000 0.396 75 K N 3.108 123.320 120.400 -0.313 0.000 2.402 75 K HA 0.199 4.521 4.320 0.004 0.000 0.204 75 K C -0.173 176.239 176.600 -0.314 0.000 1.056 75 K CA -0.197 55.757 56.287 -0.555 0.000 1.069 75 K CB 0.617 32.400 32.500 -1.196 0.000 0.888 75 K HN 0.347 nan 8.250 nan 0.000 0.546 76 K N 1.638 121.986 120.400 -0.086 0.000 2.219 76 K HA 0.082 4.404 4.320 0.004 0.000 0.258 76 K C -0.464 176.150 176.600 0.023 0.000 1.008 76 K CA -0.111 56.165 56.287 -0.017 0.000 0.928 76 K CB 0.528 33.024 32.500 -0.007 0.000 0.983 76 K HN -0.064 nan 8.250 nan 0.000 0.484 77 D N 1.278 121.680 120.400 0.004 0.000 2.313 77 D HA 0.039 4.682 4.640 0.004 0.000 0.239 77 D C -0.400 175.909 176.300 0.015 0.000 1.142 77 D CA 0.143 54.171 54.000 0.047 0.000 0.847 77 D CB 1.103 41.912 40.800 0.015 0.000 1.082 77 D HN 0.429 nan 8.370 nan 0.000 0.480 78 S N 1.756 117.504 115.700 0.080 0.000 3.524 78 S HA -0.119 4.353 4.470 0.004 0.000 0.377 78 S C -1.998 172.472 174.600 -0.217 0.000 0.949 78 S CA -0.265 57.903 58.200 -0.052 0.000 1.264 78 S CB -1.115 62.098 63.200 0.022 0.000 0.918 78 S HN 0.490 nan 8.310 nan 0.000 0.517 79 P HA 0.311 nan 4.420 nan 0.000 0.276 79 P C 0.801 177.875 177.300 -0.376 0.000 1.244 79 P CA -0.447 62.384 63.100 -0.449 0.000 0.801 79 P CB 0.785 32.126 31.700 -0.598 0.000 1.006 80 E N -0.377 119.701 120.200 -0.203 0.000 2.122 80 E HA 0.039 4.391 4.350 0.004 0.000 0.190 80 E C -0.031 176.530 176.600 -0.065 0.000 0.977 80 E CA 0.815 57.158 56.400 -0.094 0.000 0.820 80 E CB 0.221 29.887 29.700 -0.057 0.000 0.770 80 E HN 0.178 nan 8.360 nan 0.000 0.462 81 V N 2.127 121.969 119.914 -0.120 0.000 2.378 81 V HA 0.168 4.291 4.120 0.004 0.000 0.288 81 V C -0.848 175.115 176.094 -0.220 0.000 1.016 81 V CA -0.699 61.548 62.300 -0.089 0.000 0.840 81 V CB 0.389 32.187 31.823 -0.041 0.000 0.994 81 V HN 0.065 nan 8.190 nan 0.000 0.431 82 Y N 4.625 124.557 120.300 -0.612 0.000 2.336 82 Y HA 0.513 5.064 4.550 0.003 0.000 0.331 82 Y C -0.160 175.283 175.900 -0.760 0.000 1.211 82 Y CA -0.321 57.189 58.100 -0.984 0.000 1.346 82 Y CB 0.732 37.905 38.460 -2.144 0.000 1.271 82 Y HN 0.620 nan 8.280 nan 0.000 0.538 83 F N 3.078 122.724 119.950 -0.506 0.000 2.591 83 F HA 0.661 5.190 4.527 0.004 0.000 0.309 83 F C -1.208 174.608 175.800 0.026 0.000 1.098 83 F CA -1.288 56.600 58.000 -0.187 0.000 0.937 83 F CB 1.134 40.036 39.000 -0.163 0.000 1.250 83 F HN 0.700 nan 8.300 nan 0.000 0.447 84 c N 2.775 120.978 118.600 -0.662 0.000 3.090 84 c HA 0.927 5.500 4.570 0.004 0.000 0.305 84 c C -0.532 173.132 174.090 -0.710 0.000 1.292 84 c CA -1.087 55.038 56.329 -0.341 0.000 1.482 84 c CB 0.627 43.236 42.510 0.165 0.000 1.897 84 c HN 1.263 nan 8.230 nan 0.000 0.469 85 c N 0.906 119.338 118.600 -0.279 0.000 2.971 85 c HA 1.038 5.610 4.570 0.004 0.000 0.310 85 c C 0.135 174.260 174.090 0.058 0.000 1.285 85 c CA -0.313 55.938 56.329 -0.130 0.000 1.593 85 c CB 0.435 42.843 42.510 -0.170 0.000 2.076 85 c HN 1.732 nan 8.230 nan 0.000 0.472 86 c N -0.300 118.402 118.600 0.170 0.000 3.318 86 c HA 0.846 5.419 4.570 0.004 0.000 0.322 86 c C -1.143 173.094 174.090 0.245 0.000 1.398 86 c CA -0.415 56.031 56.329 0.196 0.000 1.339 86 c CB 0.952 43.539 42.510 0.127 0.000 1.668 86 c HN 1.048 nan 8.230 nan 0.000 0.462 87 E N 0.112 120.405 120.200 0.155 0.000 2.195 87 E HA 0.647 5.000 4.350 0.004 0.000 0.271 87 E C -0.108 176.516 176.600 0.041 0.000 0.923 87 E CA -0.013 56.418 56.400 0.052 0.000 0.790 87 E CB 1.937 31.636 29.700 -0.003 0.000 1.155 87 E HN 1.706 nan 8.360 nan 0.000 0.402 88 G N 2.357 111.168 108.800 0.019 0.000 2.841 88 G HA2 -0.163 3.800 3.960 0.004 0.000 0.684 88 G HA3 -0.163 3.800 3.960 0.004 0.000 0.684 88 G C -0.899 174.015 174.900 0.024 0.000 1.273 88 G CA -1.190 43.921 45.100 0.019 0.000 0.811 88 G HN 0.432 nan 8.290 nan 0.000 0.631 89 N N 2.304 121.012 118.700 0.014 0.000 2.365 89 N HA 0.253 4.995 4.740 0.004 0.000 0.265 89 N C 1.558 177.080 175.510 0.020 0.000 1.288 89 N CA 0.769 53.828 53.050 0.014 0.000 0.869 89 N CB 0.221 38.710 38.487 0.005 0.000 1.071 89 N HN 0.772 nan 8.380 nan 0.000 0.480 90 M N -0.853 118.764 119.600 0.028 0.000 2.899 90 M HA -0.228 4.254 4.480 0.004 0.000 0.195 90 M C 1.420 177.738 176.300 0.030 0.000 0.603 90 M CA 0.438 55.755 55.300 0.029 0.000 0.712 90 M CB -3.078 29.534 32.600 0.021 0.000 2.569 90 M HN 0.768 nan 8.290 nan 0.000 0.406 91 c N 0.526 119.150 118.600 0.039 0.000 2.419 91 c HA -0.026 4.546 4.570 0.004 0.000 0.283 91 c C 2.095 176.212 174.090 0.044 0.000 1.373 91 c CA 1.073 57.428 56.329 0.042 0.000 1.781 91 c CB -1.251 41.293 42.510 0.057 0.000 1.886 91 c HN 0.779 nan 8.230 nan 0.000 0.520 92 N N 1.371 120.095 118.700 0.039 0.000 2.434 92 N HA -0.034 4.709 4.740 0.004 0.000 0.196 92 N C 1.075 176.615 175.510 0.049 0.000 1.183 92 N CA 0.479 53.546 53.050 0.029 0.000 0.849 92 N CB -0.846 37.617 38.487 -0.041 0.000 0.992 92 N HN 0.695 nan 8.380 nan 0.000 0.460 93 E N 0.101 120.320 120.200 0.032 0.000 2.150 93 E HA -0.009 4.344 4.350 0.004 0.000 0.193 93 E C -0.099 176.486 176.600 -0.024 0.000 0.985 93 E CA 0.844 57.256 56.400 0.020 0.000 0.814 93 E CB 0.204 29.901 29.700 -0.005 0.000 0.752 93 E HN 0.244 nan 8.360 nan 0.000 0.466 94 K N 0.867 121.237 120.400 -0.051 0.000 2.206 94 K HA 0.332 4.655 4.320 0.004 0.000 0.264 94 K C -0.591 175.937 176.600 -0.120 0.000 0.967 94 K CA -0.470 55.704 56.287 -0.189 0.000 0.844 94 K CB 1.096 33.517 32.500 -0.133 0.000 1.099 94 K HN -0.043 nan 8.250 nan 0.000 0.441 95 F N -1.738 118.037 119.950 -0.291 0.000 2.591 95 F HA 0.657 5.187 4.527 0.004 0.000 0.309 95 F C -0.355 175.226 175.800 -0.365 0.000 1.098 95 F CA -0.869 56.924 58.000 -0.345 0.000 0.937 95 F CB 1.740 40.368 39.000 -0.620 0.000 1.250 95 F HN 0.192 nan 8.300 nan 0.000 0.447 96 S N 0.879 116.599 115.700 0.034 0.000 2.632 96 S HA 0.536 5.009 4.470 0.004 0.000 0.289 96 S C -2.244 172.486 174.600 0.217 0.000 1.115 96 S CA -0.685 57.492 58.200 -0.038 0.000 0.889 96 S CB 1.902 65.050 63.200 -0.087 0.000 1.116 96 S HN 0.698 nan 8.310 nan 0.000 0.486 97 Y N 1.738 121.945 120.300 -0.154 0.000 2.345 97 Y HA 0.632 5.184 4.550 0.002 0.000 0.331 97 Y C -1.899 173.781 175.900 -0.367 0.000 0.959 97 Y CA -1.590 56.513 58.100 0.004 0.000 1.204 97 Y CB 0.254 38.840 38.460 0.211 0.000 1.135 97 Y HN 0.531 nan 8.280 nan 0.000 0.477 98 F N 8.263 128.128 119.950 -0.142 0.000 2.550 98 F HA 0.399 4.928 4.527 0.004 0.000 0.348 98 F C -2.329 173.241 175.800 -0.383 0.000 1.219 98 F CA -2.756 55.077 58.000 -0.278 0.000 1.203 98 F CB 0.830 39.756 39.000 -0.122 0.000 1.436 98 F HN 0.354 nan 8.300 nan 0.000 0.541 99 P HA -0.012 nan 4.420 nan 0.000 0.266 99 P C 0.556 177.750 177.300 -0.177 0.000 1.195 99 P CA 0.120 63.014 63.100 -0.344 0.000 0.768 99 P CB 1.088 32.547 31.700 -0.401 0.000 0.838 100 E N 4.146 124.255 120.200 -0.152 0.000 2.171 100 E HA -0.271 4.082 4.350 0.004 0.000 0.197 100 E C 1.855 178.414 176.600 -0.069 0.000 0.997 100 E CA 1.932 58.268 56.400 -0.107 0.000 0.810 100 E CB -1.205 28.441 29.700 -0.090 0.000 0.738 100 E HN 0.574 nan 8.360 nan 0.000 0.467 101 M N -0.342 119.221 119.600 -0.062 0.000 2.446 101 M HA 0.020 4.503 4.480 0.004 0.000 0.263 101 M C 0.591 176.869 176.300 -0.036 0.000 1.066 101 M CA 1.097 56.374 55.300 -0.038 0.000 1.087 101 M CB -0.398 32.188 32.600 -0.024 0.000 1.406 101 M HN -0.059 nan 8.290 nan 0.000 0.459 102 E N 0.000 120.172 120.200 -0.047 0.000 2.725 102 E HA 0.000 4.353 4.350 0.004 0.000 0.291 102 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 102 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 102 E HN 0.000 nan 8.360 nan 0.000 0.440