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 3bev_1_B DATA FIRST_RESID 0 DATA SEQUENCE MDLTPKVQVY SRFPASAGTK NVLNcFAAGF HPPKISITLM KDGVPMEGAQ DATA SEQUENCE YSDMSFNDDW TFQRLVHADF TPSSGSTYAc KVEHETLKEP QVYKWDPEF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.361 176.300 0.102 0.000 1.140 0 M CA 0.000 55.323 55.300 0.038 0.000 0.988 0 M CB 0.000 32.621 32.600 0.036 0.000 1.302 1 D N 3.376 123.897 120.400 0.201 0.000 4.597 1 D HA -0.141 4.483 4.640 -0.027 0.000 0.234 1 D C -1.652 174.778 176.300 0.217 0.000 1.052 1 D CA 1.287 55.438 54.000 0.253 0.000 1.265 1 D CB -0.348 40.562 40.800 0.182 0.000 0.738 1 D HN 0.564 nan 8.370 nan 0.000 0.372 2 L N 1.455 122.845 121.223 0.278 0.000 2.365 2 L HA 0.489 4.813 4.340 -0.027 0.000 0.273 2 L C 0.905 177.896 176.870 0.201 0.000 1.000 2 L CA -0.828 54.136 54.840 0.208 0.000 0.819 2 L CB 2.172 44.339 42.059 0.180 0.000 1.284 2 L HN 0.249 nan 8.230 nan 0.000 0.418 3 T N 3.654 118.288 114.554 0.133 0.000 2.907 3 T HA 0.300 4.633 4.350 -0.027 0.000 0.298 3 T C -2.385 172.327 174.700 0.020 0.000 1.017 3 T CA -1.232 60.912 62.100 0.073 0.000 1.118 3 T CB 0.762 69.684 68.868 0.090 0.000 0.948 3 T HN 0.281 nan 8.240 nan 0.000 0.531 4 P HA 0.281 nan 4.420 nan 0.000 0.271 4 P C -1.150 176.128 177.300 -0.038 0.000 1.216 4 P CA -0.463 62.584 63.100 -0.088 0.000 0.776 4 P CB 0.424 31.895 31.700 -0.382 0.000 0.881 5 K N 2.038 122.427 120.400 -0.019 0.000 2.263 5 K HA 0.441 4.745 4.320 -0.027 0.000 0.272 5 K C -0.597 175.919 176.600 -0.141 0.000 1.033 5 K CA -0.544 55.721 56.287 -0.037 0.000 0.884 5 K CB 0.903 33.415 32.500 0.019 0.000 1.107 5 K HN 0.161 nan 8.250 nan 0.000 0.460 6 V N 3.449 123.177 119.914 -0.310 0.000 2.555 6 V HA 0.420 4.524 4.120 -0.027 0.000 0.302 6 V C -0.490 175.424 176.094 -0.301 0.000 1.038 6 V CA -0.887 61.120 62.300 -0.488 0.000 0.887 6 V CB 1.664 32.803 31.823 -1.140 0.000 0.991 6 V HN 0.639 nan 8.190 nan 0.000 0.434 7 Q N 2.616 122.403 119.800 -0.022 0.000 2.323 7 Q HA 0.686 5.010 4.340 -0.027 0.000 0.271 7 Q C -1.598 174.602 176.000 0.332 0.000 1.048 7 Q CA -0.636 55.281 55.803 0.191 0.000 0.792 7 Q CB 3.003 31.893 28.738 0.254 0.000 1.280 7 Q HN 0.596 nan 8.270 nan 0.000 0.441 8 V N 3.404 123.520 119.914 0.338 0.000 2.448 8 V HA 0.652 4.755 4.120 -0.027 0.000 0.295 8 V C -1.089 175.295 176.094 0.483 0.000 1.025 8 V CA -0.734 61.726 62.300 0.266 0.000 0.859 8 V CB 0.512 32.473 31.823 0.230 0.000 0.988 8 V HN 0.744 nan 8.190 nan 0.000 0.431 9 Y N 1.482 121.879 120.300 0.162 0.000 2.641 9 Y HA 0.761 5.328 4.550 0.029 0.000 0.333 9 Y C -0.341 175.578 175.900 0.031 0.000 1.174 9 Y CA -1.294 56.944 58.100 0.231 0.000 1.057 9 Y CB 1.001 39.546 38.460 0.142 0.000 1.322 9 Y HN 0.571 nan 8.280 nan 0.000 0.457 10 S N 1.037 116.912 115.700 0.292 0.000 2.617 10 S HA 0.457 4.911 4.470 -0.027 0.000 0.283 10 S C 0.808 175.470 174.600 0.103 0.000 1.189 10 S CA -0.626 57.633 58.200 0.098 0.000 1.036 10 S CB 2.130 65.538 63.200 0.347 0.000 1.014 10 S HN 0.954 nan 8.310 nan 0.000 0.522 11 R N 1.161 121.616 120.500 -0.075 0.000 2.083 11 R HA 0.064 4.387 4.340 -0.027 0.000 0.237 11 R C -0.554 175.472 176.300 -0.456 0.000 1.137 11 R CA 1.448 57.345 56.100 -0.338 0.000 0.951 11 R CB -0.705 29.250 30.300 -0.574 0.000 0.851 11 R HN 0.705 nan 8.270 nan 0.000 0.434 12 F N -0.219 119.796 119.950 0.109 0.000 2.538 12 F HA 0.474 4.988 4.527 -0.022 0.000 0.325 12 F C -1.903 173.991 175.800 0.158 0.000 1.066 12 F CA -3.164 54.897 58.000 0.101 0.000 0.946 12 F CB 1.365 40.399 39.000 0.056 0.000 1.199 12 F HN -0.139 nan 8.300 nan 0.000 0.473 13 P HA 0.109 nan 4.420 nan 0.000 0.263 13 P C -0.866 176.611 177.300 0.295 0.000 1.195 13 P CA 0.017 63.283 63.100 0.277 0.000 0.762 13 P CB 0.351 32.166 31.700 0.192 0.000 0.799 14 A N 3.405 126.455 122.820 0.383 0.000 2.286 14 A HA 0.658 4.962 4.320 -0.027 0.000 0.286 14 A C 0.088 177.832 177.584 0.266 0.000 1.097 14 A CA -0.097 52.184 52.037 0.406 0.000 0.821 14 A CB 0.382 19.846 19.000 0.773 0.000 1.076 14 A HN 0.563 nan 8.150 nan 0.000 0.490 15 S N -0.015 115.635 115.700 -0.084 0.000 2.546 15 S HA 0.680 5.134 4.470 -0.027 0.000 0.272 15 S C -0.372 173.792 174.600 -0.727 0.000 1.140 15 S CA -0.122 57.742 58.200 -0.561 0.000 0.920 15 S CB 1.186 64.218 63.200 -0.281 0.000 1.083 15 S HN 2.020 nan 8.310 nan 0.000 0.476 16 A N 1.430 123.536 122.820 -1.190 0.000 2.548 16 A HA 0.560 4.863 4.320 -0.027 0.000 0.247 16 A C 1.534 178.946 177.584 -0.288 0.000 1.067 16 A CA 0.472 52.164 52.037 -0.575 0.000 0.757 16 A CB -1.330 17.432 19.000 -0.396 0.000 0.996 16 A HN 2.622 nan 8.150 nan 0.000 0.504 17 G N 2.203 110.897 108.800 -0.176 0.000 2.176 17 G HA2 -0.176 3.768 3.960 -0.027 0.000 0.232 17 G HA3 -0.176 3.768 3.960 -0.027 0.000 0.232 17 G C 0.316 175.132 174.900 -0.139 0.000 0.986 17 G CA 0.361 45.385 45.100 -0.127 0.000 0.643 17 G HN 1.223 nan 8.290 nan 0.000 0.522 18 T N 1.785 116.232 114.554 -0.178 0.000 2.771 18 T HA 0.519 4.852 4.350 -0.027 0.000 0.281 18 T C 0.320 174.904 174.700 -0.192 0.000 0.982 18 T CA -0.523 61.478 62.100 -0.166 0.000 0.978 18 T CB 1.662 70.434 68.868 -0.159 0.000 0.930 18 T HN 0.355 nan 8.240 nan 0.000 0.447 19 K N 3.266 123.571 120.400 -0.159 0.000 2.489 19 K HA 0.177 4.480 4.320 -0.027 0.000 0.278 19 K C 0.379 176.917 176.600 -0.103 0.000 1.000 19 K CA 0.142 56.345 56.287 -0.140 0.000 1.012 19 K CB 0.240 32.692 32.500 -0.080 0.000 0.903 19 K HN 0.416 nan 8.250 nan 0.000 0.485 20 N N 0.420 119.064 118.700 -0.092 0.000 3.344 20 N HA 0.450 5.173 4.740 -0.027 0.000 0.296 20 N C -1.982 173.653 175.510 0.209 0.000 1.571 20 N CA -0.559 52.546 53.050 0.091 0.000 0.844 20 N CB 1.733 40.160 38.487 -0.099 0.000 1.718 20 N HN 0.125 nan 8.380 nan 0.000 0.589 21 V N 1.522 121.604 119.914 0.280 0.000 2.686 21 V HA 0.490 4.594 4.120 -0.027 0.000 0.306 21 V C -0.787 175.321 176.094 0.024 0.000 1.065 21 V CA -0.735 61.677 62.300 0.187 0.000 0.894 21 V CB 1.783 33.622 31.823 0.026 0.000 1.004 21 V HN 0.535 nan 8.190 nan 0.000 0.424 22 L N 4.979 126.009 121.223 -0.322 0.000 2.289 22 L HA 0.669 4.992 4.340 -0.027 0.000 0.285 22 L C -0.329 176.218 176.870 -0.538 0.000 1.049 22 L CA 0.283 54.657 54.840 -0.777 0.000 0.804 22 L CB 1.240 42.404 42.059 -1.491 0.000 1.195 22 L HN 0.664 nan 8.230 nan 0.000 0.428 23 N N 3.504 121.828 118.700 -0.626 0.000 2.314 23 N HA 0.467 5.191 4.740 -0.027 0.000 0.304 23 N C -1.499 173.655 175.510 -0.593 0.000 1.073 23 N CA -0.333 52.327 53.050 -0.649 0.000 0.822 23 N CB 1.947 39.780 38.487 -1.089 0.000 1.280 23 N HN 0.601 nan 8.380 nan 0.000 0.489 24 c N 2.968 121.376 118.600 -0.319 0.000 2.446 24 c HA 0.626 5.179 4.570 -0.027 0.000 0.329 24 c C -1.366 172.756 174.090 0.054 0.000 1.166 24 c CA -0.870 55.383 56.329 -0.127 0.000 1.341 24 c CB -0.921 41.520 42.510 -0.115 0.000 1.970 24 c HN 0.659 nan 8.230 nan 0.000 0.452 25 F N 5.556 125.512 119.950 0.010 0.000 2.477 25 F HA 0.733 5.235 4.527 -0.043 0.000 0.335 25 F C -0.037 175.799 175.800 0.060 0.000 1.130 25 F CA -0.377 57.680 58.000 0.094 0.000 0.948 25 F CB 1.355 40.497 39.000 0.237 0.000 1.154 25 F HN 0.841 nan 8.300 nan 0.000 0.439 26 A N 4.794 127.348 122.820 -0.444 0.000 2.318 26 A HA 0.954 5.258 4.320 -0.027 0.000 0.324 26 A C -1.130 176.212 177.584 -0.402 0.000 1.170 26 A CA 0.034 51.869 52.037 -0.336 0.000 0.810 26 A CB 0.749 19.606 19.000 -0.237 0.000 1.198 26 A HN 1.267 nan 8.150 nan 0.000 0.484 27 A N 0.808 123.496 122.820 -0.220 0.000 2.569 27 A HA 0.810 5.113 4.320 -0.027 0.000 0.290 27 A C 0.820 178.440 177.584 0.059 0.000 1.136 27 A CA -0.052 51.892 52.037 -0.156 0.000 0.710 27 A CB 0.572 19.438 19.000 -0.224 0.000 1.303 27 A HN 2.657 nan 8.150 nan 0.000 0.413 28 G N -1.105 107.679 108.800 -0.027 0.000 2.155 28 G HA2 -0.142 3.802 3.960 -0.027 0.000 0.257 28 G HA3 -0.142 3.802 3.960 -0.027 0.000 0.257 28 G C 0.005 174.953 174.900 0.080 0.000 0.983 28 G CA 1.040 46.149 45.100 0.015 0.000 0.676 28 G HN 2.010 nan 8.290 nan 0.000 0.528 29 F N -1.064 118.904 119.950 0.030 0.000 2.440 29 F HA 0.896 5.402 4.527 -0.034 0.000 0.328 29 F C -0.026 175.955 175.800 0.301 0.000 1.070 29 F CA -1.882 56.136 58.000 0.030 0.000 1.011 29 F CB 1.305 40.132 39.000 -0.290 0.000 1.226 29 F HN 0.210 nan 8.300 nan 0.000 0.491 30 H N 0.756 120.085 119.070 0.432 0.000 3.026 30 H HA 0.468 5.007 4.556 -0.029 0.000 0.352 30 H C -3.090 172.526 175.328 0.481 0.000 1.090 30 H CA -1.884 54.431 56.048 0.444 0.000 1.268 30 H CB 2.504 32.435 29.762 0.282 0.000 1.816 30 H HN 0.407 nan 8.280 nan 0.000 0.518 31 P HA 0.085 nan 4.420 nan 0.000 0.272 31 P C -2.124 175.130 177.300 -0.077 0.000 1.240 31 P CA -1.306 61.479 63.100 -0.525 0.000 0.791 31 P CB 0.608 32.096 31.700 -0.353 0.000 0.978 32 P HA -0.114 nan 4.420 nan 0.000 0.223 32 P C 0.331 177.637 177.300 0.010 0.000 1.151 32 P CA 1.134 63.932 63.100 -0.504 0.000 0.787 32 P CB 0.130 31.002 31.700 -1.381 0.000 0.788 33 K N 1.006 121.364 120.400 -0.069 0.000 2.453 33 K HA 0.154 4.458 4.320 -0.027 0.000 0.280 33 K C -0.375 176.228 176.600 0.005 0.000 1.045 33 K CA 0.244 56.498 56.287 -0.055 0.000 1.059 33 K CB -0.236 32.193 32.500 -0.118 0.000 0.901 33 K HN 0.091 nan 8.250 nan 0.000 0.475 34 I N 1.884 122.446 120.570 -0.013 0.000 2.841 34 I HA 0.082 4.235 4.170 -0.027 0.000 0.298 34 I C -1.426 174.659 176.117 -0.053 0.000 1.304 34 I CA -0.385 60.878 61.300 -0.062 0.000 1.019 34 I CB 2.369 40.168 38.000 -0.334 0.000 1.282 34 I HN 0.521 nan 8.210 nan 0.000 0.432 35 S N 7.071 122.742 115.700 -0.048 0.000 2.474 35 S HA 0.703 5.157 4.470 -0.027 0.000 0.321 35 S C -0.946 173.657 174.600 0.004 0.000 1.080 35 S CA -0.473 57.718 58.200 -0.016 0.000 1.106 35 S CB 0.463 63.651 63.200 -0.020 0.000 0.984 35 S HN 0.382 nan 8.310 nan 0.000 0.464 36 I N 4.380 124.994 120.570 0.073 0.000 2.439 36 I HA 0.360 4.513 4.170 -0.027 0.000 0.285 36 I C -0.581 175.611 176.117 0.125 0.000 1.021 36 I CA -0.399 60.943 61.300 0.070 0.000 1.091 36 I CB 2.317 40.342 38.000 0.042 0.000 1.242 36 I HN 0.437 nan 8.210 nan 0.000 0.439 37 T N 6.732 121.321 114.554 0.059 0.000 2.890 37 T HA 0.487 4.820 4.350 -0.027 0.000 0.295 37 T C -0.223 174.477 174.700 0.000 0.000 0.993 37 T CA -0.531 61.600 62.100 0.052 0.000 0.979 37 T CB 1.234 70.136 68.868 0.056 0.000 0.967 37 T HN 0.270 nan 8.240 nan 0.000 0.441 38 L N 4.230 125.424 121.223 -0.049 0.000 2.360 38 L HA 0.503 4.826 4.340 -0.027 0.000 0.276 38 L C 0.141 176.990 176.870 -0.035 0.000 1.121 38 L CA 0.024 54.814 54.840 -0.084 0.000 0.845 38 L CB 0.340 42.291 42.059 -0.180 0.000 1.143 38 L HN 0.469 nan 8.230 nan 0.000 0.452 39 M N 4.312 123.908 119.600 -0.007 0.000 2.457 39 M HA 0.415 4.878 4.480 -0.027 0.000 0.300 39 M C -0.730 175.584 176.300 0.024 0.000 1.141 39 M CA -0.628 54.679 55.300 0.012 0.000 0.901 39 M CB 2.794 35.402 32.600 0.013 0.000 1.687 39 M HN 0.365 nan 8.290 nan 0.000 0.449 40 K N 2.297 122.688 120.400 -0.015 0.000 2.394 40 K HA 0.200 4.503 4.320 -0.027 0.000 0.260 40 K C -0.827 175.690 176.600 -0.139 0.000 0.967 40 K CA -0.204 55.988 56.287 -0.158 0.000 0.855 40 K CB 0.808 33.263 32.500 -0.074 0.000 1.101 40 K HN 0.754 nan 8.250 nan 0.000 0.433 41 D N 3.815 124.107 120.400 -0.181 0.000 2.701 41 D HA -0.206 4.418 4.640 -0.027 0.000 0.235 41 D C 0.627 176.897 176.300 -0.050 0.000 1.155 41 D CA 1.641 55.580 54.000 -0.103 0.000 0.649 41 D CB -0.974 39.769 40.800 -0.094 0.000 1.050 41 D HN 1.133 nan 8.370 nan 0.000 0.425 42 G N -1.968 106.810 108.800 -0.036 0.000 2.184 42 G HA2 -0.328 3.615 3.960 -0.027 0.000 0.264 42 G HA3 -0.328 3.615 3.960 -0.027 0.000 0.264 42 G C 0.370 175.265 174.900 -0.008 0.000 0.975 42 G CA 0.352 45.443 45.100 -0.015 0.000 0.642 42 G HN 0.560 nan 8.290 nan 0.000 0.536 43 V N 1.750 121.658 119.914 -0.011 0.000 2.398 43 V HA 0.483 4.586 4.120 -0.027 0.000 0.286 43 V C -1.812 174.286 176.094 0.006 0.000 1.026 43 V CA -1.806 60.494 62.300 -0.001 0.000 0.868 43 V CB 1.836 33.659 31.823 -0.000 0.000 0.982 43 V HN 0.067 nan 8.190 nan 0.000 0.443 44 P HA 0.140 nan 4.420 nan 0.000 0.264 44 P C -0.209 177.103 177.300 0.020 0.000 1.193 44 P CA 0.213 63.323 63.100 0.017 0.000 0.763 44 P CB 0.312 32.027 31.700 0.024 0.000 0.810 45 M N 2.079 121.687 119.600 0.014 0.000 2.233 45 M HA 0.075 4.538 4.480 -0.027 0.000 0.350 45 M C 1.703 178.011 176.300 0.014 0.000 1.176 45 M CA 0.328 55.639 55.300 0.017 0.000 1.150 45 M CB 0.486 33.080 32.600 -0.011 0.000 1.530 45 M HN 0.470 nan 8.290 nan 0.000 0.459 46 E N 2.491 122.707 120.200 0.028 0.000 2.001 46 E HA -0.119 4.214 4.350 -0.027 0.000 0.195 46 E C 1.374 177.983 176.600 0.016 0.000 1.002 46 E CA 1.344 57.760 56.400 0.027 0.000 0.819 46 E CB -0.060 29.661 29.700 0.036 0.000 0.769 46 E HN 0.960 nan 8.360 nan 0.000 0.454 47 G N 0.084 108.888 108.800 0.007 0.000 3.414 47 G HA2 0.317 4.261 3.960 -0.027 0.000 0.258 47 G HA3 0.317 4.261 3.960 -0.027 0.000 0.258 47 G C -0.151 174.711 174.900 -0.063 0.000 1.348 47 G CA 0.247 45.341 45.100 -0.010 0.000 1.319 47 G HN 0.362 nan 8.290 nan 0.000 0.555 48 A N 0.298 123.072 122.820 -0.076 0.000 2.520 48 A HA 0.461 4.765 4.320 -0.027 0.000 0.245 48 A C 0.380 177.839 177.584 -0.208 0.000 1.072 48 A CA 0.175 52.090 52.037 -0.205 0.000 0.761 48 A CB 0.309 19.192 19.000 -0.194 0.000 1.004 48 A HN 0.503 nan 8.150 nan 0.000 0.499 49 Q N 0.899 120.417 119.800 -0.471 0.000 2.333 49 Q HA 0.495 4.819 4.340 -0.027 0.000 0.267 49 Q C -1.817 173.901 176.000 -0.470 0.000 1.012 49 Q CA -0.311 55.258 55.803 -0.391 0.000 0.824 49 Q CB 2.092 30.487 28.738 -0.572 0.000 1.290 49 Q HN 0.733 nan 8.270 nan 0.000 0.449 50 Y N 0.530 120.760 120.300 -0.117 0.000 2.335 50 Y HA 0.226 4.761 4.550 -0.025 0.000 0.338 50 Y C 0.555 176.472 175.900 0.028 0.000 0.977 50 Y CA -0.796 57.287 58.100 -0.029 0.000 1.114 50 Y CB 1.730 40.179 38.460 -0.017 0.000 1.182 50 Y HN 0.563 nan 8.280 nan 0.000 0.463 51 S N 1.976 117.789 115.700 0.189 0.000 2.576 51 S HA 0.175 4.629 4.470 -0.027 0.000 0.276 51 S C -0.335 174.371 174.600 0.176 0.000 1.339 51 S CA -1.075 57.232 58.200 0.179 0.000 1.039 51 S CB 0.588 63.905 63.200 0.194 0.000 0.902 51 S HN 0.556 nan 8.310 nan 0.000 0.516 52 D N 1.813 122.298 120.400 0.140 0.000 2.382 52 D HA 0.075 4.699 4.640 -0.027 0.000 0.245 52 D C 0.282 176.670 176.300 0.146 0.000 1.120 52 D CA -0.096 53.978 54.000 0.124 0.000 0.890 52 D CB 0.402 41.259 40.800 0.094 0.000 1.201 52 D HN 0.599 nan 8.370 nan 0.000 0.433 53 M N 2.082 121.774 119.600 0.154 0.000 2.338 53 M HA -0.059 4.404 4.480 -0.027 0.000 0.360 53 M C -0.183 176.261 176.300 0.239 0.000 1.547 53 M CA 0.736 56.160 55.300 0.208 0.000 1.001 53 M CB -0.051 32.655 32.600 0.177 0.000 2.008 53 M HN 0.223 nan 8.290 nan 0.000 0.464 54 S N 4.600 120.465 115.700 0.275 0.000 2.618 54 S HA 0.922 5.375 4.470 -0.027 0.000 0.277 54 S C -1.436 173.306 174.600 0.236 0.000 1.138 54 S CA -0.818 57.473 58.200 0.153 0.000 0.844 54 S CB 0.841 64.076 63.200 0.059 0.000 1.127 54 S HN 0.643 nan 8.310 nan 0.000 0.474 55 F N 0.783 120.735 119.950 0.003 0.000 2.643 55 F HA 0.680 5.189 4.527 -0.030 0.000 0.314 55 F C -0.402 175.304 175.800 -0.158 0.000 1.096 55 F CA -1.072 56.819 58.000 -0.182 0.000 0.953 55 F CB 0.619 39.330 39.000 -0.482 0.000 1.345 55 F HN 0.422 nan 8.300 nan 0.000 0.468 56 N N 0.687 119.417 118.700 0.050 0.000 2.604 56 N HA 0.110 4.834 4.740 -0.027 0.000 0.297 56 N C 0.445 175.894 175.510 -0.101 0.000 1.266 56 N CA 0.197 53.218 53.050 -0.050 0.000 0.961 56 N CB 0.720 39.185 38.487 -0.038 0.000 1.166 56 N HN 0.885 nan 8.380 nan 0.000 0.601 57 D N -0.357 119.934 120.400 -0.182 0.000 2.311 57 D HA -0.189 4.435 4.640 -0.027 0.000 0.212 57 D C 0.432 176.475 176.300 -0.428 0.000 0.972 57 D CA 1.131 54.948 54.000 -0.305 0.000 0.887 57 D CB -0.291 40.382 40.800 -0.211 0.000 0.915 57 D HN 0.562 nan 8.370 nan 0.000 0.497 58 D N -2.021 118.211 120.400 -0.280 0.000 2.342 58 D HA -0.027 4.596 4.640 -0.027 0.000 0.221 58 D C 0.280 176.519 176.300 -0.102 0.000 1.101 58 D CA -0.637 53.243 54.000 -0.200 0.000 0.837 58 D CB -1.070 39.686 40.800 -0.074 0.000 0.938 58 D HN 0.431 nan 8.370 nan 0.000 0.508 59 W N 0.069 121.292 121.300 -0.128 0.000 2.062 59 W HA -0.289 4.356 4.660 -0.025 0.000 0.257 59 W C 0.381 176.574 176.519 -0.544 0.000 1.024 59 W CA 0.684 57.805 57.345 -0.372 0.000 0.471 59 W CB -2.612 26.599 29.460 -0.415 0.000 2.039 59 W HN 0.203 nan 8.180 nan 0.000 1.321 60 T N -0.699 113.759 114.554 -0.159 0.000 2.901 60 T HA 0.462 4.796 4.350 -0.027 0.000 0.301 60 T C -0.050 174.442 174.700 -0.347 0.000 1.012 60 T CA -0.485 61.488 62.100 -0.211 0.000 1.135 60 T CB 0.779 69.600 68.868 -0.079 0.000 0.936 60 T HN -0.000 nan 8.240 nan 0.000 0.539 61 F N 2.141 121.879 119.950 -0.352 0.000 2.410 61 F HA 0.418 4.927 4.527 -0.029 0.000 0.334 61 F C 1.011 176.291 175.800 -0.867 0.000 1.134 61 F CA -0.325 57.326 58.000 -0.582 0.000 1.227 61 F CB 0.990 39.522 39.000 -0.780 0.000 1.194 61 F HN 0.760 nan 8.300 nan 0.000 0.571 62 Q N 1.626 121.312 119.800 -0.189 0.000 2.379 62 Q HA 0.723 5.046 4.340 -0.027 0.000 0.278 62 Q C -1.369 174.718 176.000 0.145 0.000 1.068 62 Q CA -1.326 54.425 55.803 -0.087 0.000 0.816 62 Q CB 3.026 31.747 28.738 -0.029 0.000 1.387 62 Q HN 0.733 nan 8.270 nan 0.000 0.413 63 R N 1.670 122.242 120.500 0.118 0.000 2.535 63 R HA 0.529 4.853 4.340 -0.027 0.000 0.274 63 R C -2.150 174.280 176.300 0.217 0.000 1.090 63 R CA -0.756 55.475 56.100 0.219 0.000 0.930 63 R CB 1.794 32.257 30.300 0.272 0.000 1.223 63 R HN 0.765 nan 8.270 nan 0.000 0.441 64 L N 4.627 126.056 121.223 0.344 0.000 2.309 64 L HA 0.609 4.932 4.340 -0.027 0.000 0.282 64 L C -1.436 175.508 176.870 0.122 0.000 1.036 64 L CA -0.428 54.616 54.840 0.339 0.000 0.806 64 L CB 2.002 44.263 42.059 0.336 0.000 1.220 64 L HN 0.433 nan 8.230 nan 0.000 0.429 65 V N 5.196 125.102 119.914 -0.015 0.000 2.540 65 V HA 0.583 4.687 4.120 -0.027 0.000 0.302 65 V C -0.676 175.293 176.094 -0.209 0.000 1.035 65 V CA -0.564 61.566 62.300 -0.283 0.000 0.873 65 V CB 1.432 32.986 31.823 -0.448 0.000 0.992 65 V HN 0.958 nan 8.190 nan 0.000 0.428 66 H N 2.577 121.458 119.070 -0.315 0.000 2.930 66 H HA 0.912 5.451 4.556 -0.027 0.000 0.371 66 H C -1.158 174.029 175.328 -0.236 0.000 1.169 66 H CA -0.967 54.917 56.048 -0.273 0.000 1.157 66 H CB 2.442 32.079 29.762 -0.209 0.000 1.789 66 H HN 0.804 nan 8.280 nan 0.000 0.547 67 A N 2.733 125.472 122.820 -0.136 0.000 2.488 67 A HA 0.287 4.590 4.320 -0.027 0.000 0.295 67 A C -1.185 176.400 177.584 0.002 0.000 1.045 67 A CA -0.895 51.076 52.037 -0.110 0.000 0.703 67 A CB 1.344 20.246 19.000 -0.164 0.000 1.271 67 A HN 0.716 nan 8.150 nan 0.000 0.400 68 D N 1.707 122.156 120.400 0.081 0.000 2.488 68 D HA 0.476 5.100 4.640 -0.027 0.000 0.238 68 D C -0.364 176.077 176.300 0.234 0.000 1.138 68 D CA 1.486 55.577 54.000 0.151 0.000 0.873 68 D CB 0.374 41.237 40.800 0.106 0.000 1.183 68 D HN 0.551 nan 8.370 nan 0.000 0.458 69 F N -1.584 118.331 119.950 -0.057 0.000 2.693 69 F HA 0.419 4.928 4.527 -0.030 0.000 0.309 69 F C -1.276 174.493 175.800 -0.052 0.000 1.129 69 F CA -1.191 56.771 58.000 -0.064 0.000 0.948 69 F CB 0.934 39.852 39.000 -0.138 0.000 1.315 69 F HN -0.046 nan 8.300 nan 0.000 0.447 70 T N 4.153 118.548 114.554 -0.264 0.000 2.893 70 T HA 0.446 4.779 4.350 -0.027 0.000 0.324 70 T C -2.821 171.678 174.700 -0.335 0.000 1.082 70 T CA -1.152 60.741 62.100 -0.344 0.000 0.983 70 T CB 0.877 69.673 68.868 -0.120 0.000 1.005 70 T HN 0.429 nan 8.240 nan 0.000 0.475 71 P HA 0.162 nan 4.420 nan 0.000 0.268 71 P C -0.332 177.102 177.300 0.222 0.000 1.204 71 P CA -0.235 62.815 63.100 -0.084 0.000 0.768 71 P CB 0.520 32.281 31.700 0.101 0.000 0.842 72 S N 0.972 116.962 115.700 0.484 0.000 2.501 72 S HA 0.483 4.936 4.470 -0.027 0.000 0.301 72 S C 0.056 174.925 174.600 0.449 0.000 1.096 72 S CA -0.740 57.667 58.200 0.345 0.000 1.063 72 S CB 0.757 64.111 63.200 0.257 0.000 1.042 72 S HN 0.456 nan 8.310 nan 0.000 0.494 73 S N 1.519 117.423 115.700 0.341 0.000 2.549 73 S HA 0.533 4.987 4.470 -0.027 0.000 0.283 73 S C 1.367 176.109 174.600 0.237 0.000 1.320 73 S CA -0.058 58.365 58.200 0.373 0.000 1.058 73 S CB -0.022 63.341 63.200 0.271 0.000 0.882 73 S HN 2.381 nan 8.310 nan 0.000 0.498 74 G N 2.236 111.154 108.800 0.197 0.000 2.241 74 G HA2 -0.264 3.680 3.960 -0.027 0.000 0.244 74 G HA3 -0.264 3.680 3.960 -0.027 0.000 0.244 74 G C 0.222 175.170 174.900 0.078 0.000 0.998 74 G CA 0.095 45.260 45.100 0.108 0.000 0.621 74 G HN 1.013 nan 8.290 nan 0.000 0.519 75 S N 1.213 116.979 115.700 0.111 0.000 2.565 75 S HA 0.564 5.017 4.470 -0.027 0.000 0.274 75 S C 0.328 174.895 174.600 -0.055 0.000 1.309 75 S CA 0.317 58.499 58.200 -0.030 0.000 1.043 75 S CB 1.477 64.599 63.200 -0.130 0.000 0.939 75 S HN 0.426 nan 8.310 nan 0.000 0.504 76 T N 3.694 118.160 114.554 -0.146 0.000 2.744 76 T HA 0.401 4.735 4.350 -0.027 0.000 0.291 76 T C -0.900 173.705 174.700 -0.159 0.000 0.957 76 T CA -0.125 61.947 62.100 -0.047 0.000 1.002 76 T CB 0.018 68.877 68.868 -0.015 0.000 0.919 76 T HN 0.396 nan 8.240 nan 0.000 0.468 77 Y N 1.483 121.928 120.300 0.241 0.000 2.387 77 Y HA 0.677 5.211 4.550 -0.028 0.000 0.336 77 Y C 0.391 176.399 175.900 0.180 0.000 1.067 77 Y CA -0.826 57.396 58.100 0.203 0.000 1.114 77 Y CB 1.606 40.217 38.460 0.251 0.000 1.208 77 Y HN 0.821 nan 8.280 nan 0.000 0.458 78 A N 0.980 123.929 122.820 0.215 0.000 2.609 78 A HA 0.680 4.983 4.320 -0.027 0.000 0.291 78 A C -1.867 175.773 177.584 0.093 0.000 1.096 78 A CA -0.747 51.385 52.037 0.158 0.000 0.684 78 A CB 1.229 20.294 19.000 0.109 0.000 1.282 78 A HN 0.817 nan 8.150 nan 0.000 0.412 79 c N 1.128 119.801 118.600 0.121 0.000 2.346 79 c HA 0.720 5.274 4.570 -0.027 0.000 0.326 79 c C -0.229 173.945 174.090 0.141 0.000 1.224 79 c CA -0.616 55.765 56.329 0.087 0.000 1.408 79 c CB -0.141 42.402 42.510 0.054 0.000 2.089 79 c HN 0.831 nan 8.230 nan 0.000 0.456 80 K N 5.017 125.469 120.400 0.087 0.000 2.262 80 K HA 0.651 4.954 4.320 -0.027 0.000 0.282 80 K C -1.091 175.554 176.600 0.074 0.000 1.066 80 K CA -0.289 56.048 56.287 0.084 0.000 0.901 80 K CB 0.881 33.410 32.500 0.048 0.000 1.089 80 K HN 0.629 nan 8.250 nan 0.000 0.476 81 V N 4.624 124.599 119.914 0.102 0.000 2.448 81 V HA 0.297 4.401 4.120 -0.027 0.000 0.295 81 V C -0.802 175.321 176.094 0.048 0.000 1.025 81 V CA -0.770 61.563 62.300 0.055 0.000 0.859 81 V CB 1.651 33.502 31.823 0.047 0.000 0.988 81 V HN 0.812 nan 8.190 nan 0.000 0.431 82 E N 3.185 123.394 120.200 0.016 0.000 2.199 82 E HA 0.665 4.998 4.350 -0.027 0.000 0.265 82 E C -1.348 175.271 176.600 0.032 0.000 0.882 82 E CA -0.715 55.696 56.400 0.019 0.000 0.759 82 E CB 2.488 32.187 29.700 -0.002 0.000 1.148 82 E HN 0.788 nan 8.360 nan 0.000 0.412 83 H N 0.612 119.635 119.070 -0.078 0.000 3.046 83 H HA 0.058 4.600 4.556 -0.023 0.000 0.363 83 H C 0.429 175.731 175.328 -0.043 0.000 1.203 83 H CA -0.545 55.447 56.048 -0.094 0.000 1.169 83 H CB 1.421 31.100 29.762 -0.139 0.000 1.851 83 H HN 0.642 nan 8.280 nan 0.000 0.546 84 E N 0.922 120.830 120.200 -0.487 0.000 2.209 84 E HA -0.193 4.141 4.350 -0.027 0.000 0.196 84 E C 0.985 177.545 176.600 -0.066 0.000 0.993 84 E CA 1.776 58.029 56.400 -0.245 0.000 0.819 84 E CB -0.039 29.502 29.700 -0.266 0.000 0.745 84 E HN 0.665 nan 8.360 nan 0.000 0.477 85 T N -0.758 113.840 114.554 0.072 0.000 3.035 85 T HA 0.045 4.378 4.350 -0.027 0.000 0.268 85 T C 0.855 175.625 174.700 0.118 0.000 1.109 85 T CA 0.246 62.444 62.100 0.163 0.000 1.119 85 T CB -0.278 68.764 68.868 0.290 0.000 0.900 85 T HN 0.061 nan 8.240 nan 0.000 0.503 86 L N 1.354 122.641 121.223 0.106 0.000 2.295 86 L HA 0.458 4.782 4.340 -0.027 0.000 0.285 86 L C 1.302 178.195 176.870 0.038 0.000 1.035 86 L CA -1.172 53.713 54.840 0.075 0.000 0.806 86 L CB 1.463 43.575 42.059 0.088 0.000 1.214 86 L HN -0.183 nan 8.230 nan 0.000 0.426 87 K N 1.884 122.301 120.400 0.029 0.000 2.097 87 K HA -0.090 4.214 4.320 -0.027 0.000 0.206 87 K C 0.484 177.089 176.600 0.008 0.000 1.049 87 K CA 1.213 57.509 56.287 0.015 0.000 0.933 87 K CB -0.015 32.493 32.500 0.013 0.000 0.717 87 K HN 0.708 nan 8.250 nan 0.000 0.442 88 E N -0.015 120.191 120.200 0.010 0.000 2.413 88 E HA 0.355 4.688 4.350 -0.027 0.000 0.277 88 E C -3.063 173.544 176.600 0.011 0.000 0.958 88 E CA -2.776 53.627 56.400 0.005 0.000 0.779 88 E CB 0.840 30.539 29.700 -0.002 0.000 1.278 88 E HN -0.282 nan 8.360 nan 0.000 0.456 89 P HA 0.032 nan 4.420 nan 0.000 0.264 89 P C -0.616 176.692 177.300 0.013 0.000 1.183 89 P CA 0.253 63.364 63.100 0.019 0.000 0.763 89 P CB 0.350 32.058 31.700 0.013 0.000 0.807 90 Q N 1.514 121.337 119.800 0.039 0.000 2.293 90 Q HA 0.407 4.730 4.340 -0.027 0.000 0.261 90 Q C -0.761 175.244 176.000 0.009 0.000 0.960 90 Q CA -0.657 55.141 55.803 -0.008 0.000 0.882 90 Q CB 1.969 30.742 28.738 0.058 0.000 1.275 90 Q HN 0.165 nan 8.270 nan 0.000 0.445 91 V N 3.889 123.730 119.914 -0.122 0.000 2.357 91 V HA 0.308 4.412 4.120 -0.027 0.000 0.284 91 V C -1.090 174.908 176.094 -0.159 0.000 1.018 91 V CA -0.693 61.582 62.300 -0.042 0.000 0.841 91 V CB 0.653 32.464 31.823 -0.020 0.000 0.991 91 V HN 0.590 nan 8.190 nan 0.000 0.437 92 Y N 3.699 124.024 120.300 0.042 0.000 2.417 92 Y HA 0.433 4.967 4.550 -0.027 0.000 0.336 92 Y C 0.703 176.660 175.900 0.094 0.000 0.961 92 Y CA -0.800 57.339 58.100 0.065 0.000 1.215 92 Y CB 1.090 39.592 38.460 0.069 0.000 1.120 92 Y HN 0.495 nan 8.280 nan 0.000 0.499 93 K N 2.566 123.078 120.400 0.187 0.000 2.350 93 K HA 0.023 4.327 4.320 -0.027 0.000 0.279 93 K C -0.589 176.171 176.600 0.266 0.000 1.027 93 K CA -0.427 55.973 56.287 0.187 0.000 0.969 93 K CB 0.859 33.419 32.500 0.100 0.000 0.954 93 K HN 0.601 nan 8.250 nan 0.000 0.474 94 W N 3.729 125.095 121.300 0.109 0.000 2.272 94 W HA 0.067 4.703 4.660 -0.041 0.000 0.318 94 W C -0.744 175.824 176.519 0.082 0.000 1.255 94 W CA -0.335 57.073 57.345 0.105 0.000 1.200 94 W CB 0.576 30.099 29.460 0.106 0.000 1.170 94 W HN 0.487 nan 8.180 nan 0.000 0.549 95 D N 8.132 128.290 120.400 -0.403 0.000 2.380 95 D HA 0.156 4.780 4.640 -0.027 0.000 0.230 95 D C -1.473 174.090 176.300 -1.229 0.000 1.154 95 D CA -1.651 52.016 54.000 -0.554 0.000 0.859 95 D CB 1.429 42.071 40.800 -0.262 0.000 1.045 95 D HN 0.187 nan 8.370 nan 0.000 0.495 96 P HA -0.092 nan 4.420 nan 0.000 0.218 96 P C -0.394 176.372 177.300 -0.890 0.000 1.149 96 P CA 0.454 62.503 63.100 -1.751 0.000 0.817 96 P CB 0.222 30.925 31.700 -1.661 0.000 0.785 97 E N -2.328 117.510 120.200 -0.603 0.000 2.389 97 E HA -0.210 4.123 4.350 -0.027 0.000 0.243 97 E C -0.278 176.284 176.600 -0.063 0.000 1.154 97 E CA 0.156 56.408 56.400 -0.246 0.000 0.723 97 E CB -2.169 27.464 29.700 -0.112 0.000 1.261 97 E HN 0.414 nan 8.360 nan 0.000 0.390 98 F N 0.000 119.898 119.950 -0.087 0.000 2.286 98 F HA 0.000 4.511 4.527 -0.026 0.000 0.279 98 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 98 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574