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 3bew_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 0.000 176.260 176.300 -0.067 0.000 1.140 0 M CA 0.000 55.193 55.300 -0.179 0.000 0.988 0 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 1 D N 3.364 123.805 120.400 0.068 0.000 2.518 1 D HA 0.268 5.073 4.640 0.275 0.000 0.270 1 D C -0.709 175.711 176.300 0.200 0.000 1.338 1 D CA 0.464 54.609 54.000 0.241 0.000 0.983 1 D CB -0.182 40.751 40.800 0.220 0.000 1.126 1 D HN 0.310 nan 8.370 nan 0.000 0.543 2 L N 1.937 123.300 121.223 0.233 0.000 2.319 2 L HA 0.451 4.956 4.340 0.275 0.000 0.267 2 L C 0.194 177.184 176.870 0.201 0.000 1.011 2 L CA -0.534 54.412 54.840 0.177 0.000 0.818 2 L CB 2.101 44.231 42.059 0.119 0.000 1.316 2 L HN 0.163 nan 8.230 nan 0.000 0.432 3 T N 4.404 119.042 114.554 0.140 0.000 2.919 3 T HA 0.297 4.812 4.350 0.275 0.000 0.302 3 T C -2.506 172.223 174.700 0.047 0.000 1.031 3 T CA -0.590 61.568 62.100 0.096 0.000 1.127 3 T CB 0.614 69.538 68.868 0.094 0.000 0.952 3 T HN 0.430 nan 8.240 nan 0.000 0.540 4 P HA 0.276 nan 4.420 nan 0.000 0.271 4 P C -0.928 176.348 177.300 -0.039 0.000 1.220 4 P CA -0.524 62.527 63.100 -0.081 0.000 0.768 4 P CB 0.493 31.950 31.700 -0.405 0.000 0.848 5 K N 2.303 122.697 120.400 -0.010 0.000 2.234 5 K HA 0.448 4.933 4.320 0.275 0.000 0.277 5 K C -0.470 176.051 176.600 -0.130 0.000 1.038 5 K CA -0.548 55.720 56.287 -0.032 0.000 0.888 5 K CB 0.946 33.462 32.500 0.027 0.000 1.091 5 K HN 0.174 nan 8.250 nan 0.000 0.467 6 V N 3.836 123.577 119.914 -0.290 0.000 2.495 6 V HA 0.367 4.652 4.120 0.275 0.000 0.298 6 V C -0.459 175.461 176.094 -0.291 0.000 1.031 6 V CA -0.858 61.162 62.300 -0.466 0.000 0.871 6 V CB 1.615 32.732 31.823 -1.177 0.000 0.988 6 V HN 0.680 nan 8.190 nan 0.000 0.432 7 Q N 2.538 122.324 119.800 -0.023 0.000 2.387 7 Q HA 0.827 5.332 4.340 0.275 0.000 0.273 7 Q C -1.579 174.579 176.000 0.263 0.000 1.089 7 Q CA -0.858 55.037 55.803 0.152 0.000 0.824 7 Q CB 3.118 31.995 28.738 0.232 0.000 1.367 7 Q HN 0.547 nan 8.270 nan 0.000 0.443 8 V N 2.135 122.253 119.914 0.339 0.000 2.577 8 V HA 0.601 4.887 4.120 0.275 0.000 0.303 8 V C -1.390 175.008 176.094 0.506 0.000 1.042 8 V CA -0.806 61.668 62.300 0.291 0.000 0.872 8 V CB 0.829 32.801 31.823 0.248 0.000 0.998 8 V HN 0.763 nan 8.190 nan 0.000 0.423 9 Y N 1.404 121.803 120.300 0.165 0.000 2.656 9 Y HA 0.835 5.549 4.550 0.273 0.000 0.334 9 Y C -0.290 175.644 175.900 0.057 0.000 1.179 9 Y CA -1.347 56.905 58.100 0.254 0.000 1.050 9 Y CB 1.125 39.679 38.460 0.157 0.000 1.308 9 Y HN 0.573 nan 8.280 nan 0.000 0.456 10 S N 0.429 116.319 115.700 0.317 0.000 2.593 10 S HA 0.516 5.151 4.470 0.275 0.000 0.297 10 S C 0.701 175.362 174.600 0.102 0.000 1.112 10 S CA -0.655 57.601 58.200 0.094 0.000 1.043 10 S CB 2.355 65.734 63.200 0.298 0.000 1.054 10 S HN 0.954 nan 8.310 nan 0.000 0.516 11 R N 0.970 121.416 120.500 -0.089 0.000 2.080 11 R HA 0.078 4.583 4.340 0.275 0.000 0.236 11 R C -0.436 175.622 176.300 -0.404 0.000 1.137 11 R CA 1.424 57.322 56.100 -0.337 0.000 0.943 11 R CB -0.748 29.167 30.300 -0.641 0.000 0.846 11 R HN 0.687 nan 8.270 nan 0.000 0.431 12 F N 0.344 120.345 119.950 0.086 0.000 2.483 12 F HA 0.472 5.165 4.527 0.277 0.000 0.329 12 F C -1.811 174.061 175.800 0.120 0.000 1.064 12 F CA -3.192 54.851 58.000 0.072 0.000 0.986 12 F CB 0.795 39.809 39.000 0.023 0.000 1.218 12 F HN -0.077 nan 8.300 nan 0.000 0.484 13 P HA 0.115 nan 4.420 nan 0.000 0.263 13 P C -0.849 176.563 177.300 0.187 0.000 1.195 13 P CA -0.127 63.105 63.100 0.220 0.000 0.762 13 P CB 0.288 32.075 31.700 0.145 0.000 0.799 14 A N 3.547 126.512 122.820 0.243 0.000 2.388 14 A HA 0.557 5.042 4.320 0.275 0.000 0.257 14 A C 0.418 177.810 177.584 -0.319 0.000 1.095 14 A CA 0.089 52.219 52.037 0.154 0.000 0.791 14 A CB -0.022 19.334 19.000 0.594 0.000 1.029 14 A HN 0.590 nan 8.150 nan 0.000 0.489 15 S N 0.523 115.863 115.700 -0.599 0.000 2.627 15 S HA 0.776 5.411 4.470 0.275 0.000 0.283 15 S C -0.184 173.880 174.600 -0.895 0.000 1.127 15 S CA -0.240 57.413 58.200 -0.911 0.000 0.863 15 S CB 1.294 64.249 63.200 -0.409 0.000 1.121 15 S HN 1.972 nan 8.310 nan 0.000 0.479 16 A N 0.409 122.795 122.820 -0.722 0.000 2.520 16 A HA 0.537 5.022 4.320 0.275 0.000 0.245 16 A C 1.550 179.042 177.584 -0.153 0.000 1.072 16 A CA 0.319 52.220 52.037 -0.227 0.000 0.761 16 A CB -1.451 17.541 19.000 -0.012 0.000 1.004 16 A HN 2.569 nan 8.150 nan 0.000 0.499 17 G N 2.262 111.015 108.800 -0.079 0.000 2.175 17 G HA2 -0.217 3.908 3.960 0.275 0.000 0.265 17 G HA3 -0.217 3.908 3.960 0.275 0.000 0.265 17 G C 0.358 175.193 174.900 -0.108 0.000 0.979 17 G CA 0.820 45.879 45.100 -0.068 0.000 0.663 17 G HN 1.291 nan 8.290 nan 0.000 0.533 18 T N 0.978 115.435 114.554 -0.162 0.000 2.779 18 T HA 0.520 5.035 4.350 0.275 0.000 0.280 18 T C 0.411 175.001 174.700 -0.183 0.000 0.987 18 T CA -0.594 61.404 62.100 -0.170 0.000 0.966 18 T CB 1.735 70.484 68.868 -0.199 0.000 0.933 18 T HN 0.380 nan 8.240 nan 0.000 0.442 19 K N 2.934 123.248 120.400 -0.143 0.000 2.440 19 K HA 0.234 4.720 4.320 0.275 0.000 0.270 19 K C 0.450 177.018 176.600 -0.053 0.000 0.980 19 K CA 0.099 56.319 56.287 -0.111 0.000 0.953 19 K CB 0.274 32.742 32.500 -0.052 0.000 0.925 19 K HN 0.445 nan 8.250 nan 0.000 0.497 20 N N -0.410 118.290 118.700 -0.000 0.000 3.308 20 N HA 0.400 5.305 4.740 0.275 0.000 0.276 20 N C -2.069 173.593 175.510 0.253 0.000 1.533 20 N CA -0.497 52.655 53.050 0.170 0.000 0.878 20 N CB 1.608 40.072 38.487 -0.039 0.000 1.566 20 N HN 0.133 nan 8.380 nan 0.000 0.546 21 V N 1.524 121.591 119.914 0.255 0.000 2.686 21 V HA 0.496 4.781 4.120 0.275 0.000 0.306 21 V C -0.664 175.394 176.094 -0.061 0.000 1.065 21 V CA -0.746 61.630 62.300 0.127 0.000 0.894 21 V CB 1.823 33.609 31.823 -0.061 0.000 1.004 21 V HN 0.557 nan 8.190 nan 0.000 0.424 22 L N 4.736 125.679 121.223 -0.467 0.000 2.307 22 L HA 0.682 5.187 4.340 0.275 0.000 0.282 22 L C -0.370 176.151 176.870 -0.582 0.000 1.051 22 L CA 0.344 54.667 54.840 -0.862 0.000 0.804 22 L CB 1.251 42.394 42.059 -1.527 0.000 1.197 22 L HN 0.676 nan 8.230 nan 0.000 0.431 23 N N 3.389 121.698 118.700 -0.652 0.000 2.284 23 N HA 0.440 5.345 4.740 0.275 0.000 0.300 23 N C -1.560 173.615 175.510 -0.557 0.000 1.047 23 N CA -0.335 52.321 53.050 -0.657 0.000 0.821 23 N CB 1.883 39.677 38.487 -1.155 0.000 1.337 23 N HN 0.626 nan 8.380 nan 0.000 0.482 24 c N 3.285 121.706 118.600 -0.298 0.000 2.383 24 c HA 0.592 5.327 4.570 0.275 0.000 0.330 24 c C -1.159 172.958 174.090 0.045 0.000 1.168 24 c CA -0.891 55.366 56.329 -0.120 0.000 1.374 24 c CB -1.251 41.187 42.510 -0.119 0.000 2.014 24 c HN 0.640 nan 8.230 nan 0.000 0.439 25 F N 5.456 125.414 119.950 0.014 0.000 2.444 25 F HA 0.750 5.440 4.527 0.272 0.000 0.342 25 F C 0.023 175.854 175.800 0.053 0.000 1.121 25 F CA -0.382 57.669 58.000 0.086 0.000 0.997 25 F CB 1.389 40.520 39.000 0.220 0.000 1.130 25 F HN 0.812 nan 8.300 nan 0.000 0.454 26 A N 4.657 127.129 122.820 -0.580 0.000 2.355 26 A HA 0.968 5.453 4.320 0.275 0.000 0.317 26 A C -1.297 176.028 177.584 -0.431 0.000 1.094 26 A CA -0.004 51.794 52.037 -0.399 0.000 0.764 26 A CB 0.980 19.816 19.000 -0.273 0.000 1.230 26 A HN 1.328 nan 8.150 nan 0.000 0.448 27 A N 0.495 123.213 122.820 -0.170 0.000 2.564 27 A HA 0.825 5.310 4.320 0.275 0.000 0.288 27 A C 0.717 178.370 177.584 0.115 0.000 1.164 27 A CA -0.050 51.944 52.037 -0.072 0.000 0.712 27 A CB 0.488 19.418 19.000 -0.117 0.000 1.303 27 A HN 2.690 nan 8.150 nan 0.000 0.418 28 G N -1.173 107.634 108.800 0.012 0.000 2.160 28 G HA2 -0.076 4.049 3.960 0.275 0.000 0.251 28 G HA3 -0.076 4.049 3.960 0.275 0.000 0.251 28 G C -0.075 174.893 174.900 0.114 0.000 1.008 28 G CA 0.987 46.112 45.100 0.042 0.000 0.724 28 G HN 2.050 nan 8.290 nan 0.000 0.514 29 F N -1.417 118.560 119.950 0.044 0.000 2.541 29 F HA 0.927 5.625 4.527 0.285 0.000 0.331 29 F C -0.147 175.837 175.800 0.308 0.000 1.057 29 F CA -1.803 56.226 58.000 0.048 0.000 0.975 29 F CB 1.480 40.333 39.000 -0.246 0.000 1.246 29 F HN 0.241 nan 8.300 nan 0.000 0.484 30 H N 0.595 119.971 119.070 0.509 0.000 3.123 30 H HA 0.415 5.136 4.556 0.274 0.000 0.346 30 H C -3.070 172.578 175.328 0.533 0.000 1.138 30 H CA -1.716 54.644 56.048 0.519 0.000 1.273 30 H CB 2.749 32.692 29.762 0.301 0.000 1.926 30 H HN 0.503 nan 8.280 nan 0.000 0.524 31 P HA 0.114 nan 4.420 nan 0.000 0.275 31 P C -2.311 174.995 177.300 0.010 0.000 1.266 31 P CA -1.364 61.535 63.100 -0.334 0.000 0.793 31 P CB 0.654 32.235 31.700 -0.199 0.000 1.074 32 P HA -0.055 nan 4.420 nan 0.000 0.223 32 P C 0.614 177.919 177.300 0.008 0.000 1.151 32 P CA 1.190 64.047 63.100 -0.405 0.000 0.787 32 P CB 0.044 31.054 31.700 -1.151 0.000 0.788 33 K N 1.189 121.561 120.400 -0.047 0.000 2.436 33 K HA 0.158 4.643 4.320 0.275 0.000 0.282 33 K C -0.518 176.105 176.600 0.039 0.000 1.044 33 K CA 0.163 56.433 56.287 -0.028 0.000 1.028 33 K CB -0.373 32.081 32.500 -0.077 0.000 0.919 33 K HN 0.079 nan 8.250 nan 0.000 0.474 34 I N 2.015 122.595 120.570 0.017 0.000 2.775 34 I HA 0.089 4.424 4.170 0.275 0.000 0.295 34 I C -1.442 174.655 176.117 -0.033 0.000 1.287 34 I CA -0.323 60.962 61.300 -0.026 0.000 1.029 34 I CB 2.268 40.118 38.000 -0.249 0.000 1.282 34 I HN 0.560 nan 8.210 nan 0.000 0.426 35 S N 7.507 123.189 115.700 -0.030 0.000 2.449 35 S HA 0.753 5.388 4.470 0.275 0.000 0.310 35 S C -0.959 173.649 174.600 0.012 0.000 1.096 35 S CA -0.455 57.744 58.200 -0.003 0.000 1.095 35 S CB 0.587 63.783 63.200 -0.007 0.000 1.007 35 S HN 0.425 nan 8.310 nan 0.000 0.474 36 I N 4.310 124.926 120.570 0.077 0.000 2.500 36 I HA 0.315 4.650 4.170 0.275 0.000 0.286 36 I C -0.818 175.363 176.117 0.106 0.000 1.063 36 I CA -0.439 60.897 61.300 0.060 0.000 1.062 36 I CB 2.404 40.418 38.000 0.024 0.000 1.223 36 I HN 0.468 nan 8.210 nan 0.000 0.435 37 T N 6.576 121.162 114.554 0.054 0.000 2.890 37 T HA 0.497 5.012 4.350 0.275 0.000 0.295 37 T C -0.192 174.508 174.700 0.000 0.000 0.993 37 T CA -0.513 61.617 62.100 0.050 0.000 0.979 37 T CB 1.303 70.206 68.868 0.059 0.000 0.967 37 T HN 0.268 nan 8.240 nan 0.000 0.441 38 L N 3.792 124.983 121.223 -0.052 0.000 2.410 38 L HA 0.486 4.991 4.340 0.275 0.000 0.273 38 L C 0.065 176.918 176.870 -0.027 0.000 1.152 38 L CA 0.153 54.947 54.840 -0.077 0.000 0.855 38 L CB 0.419 42.377 42.059 -0.168 0.000 1.129 38 L HN 0.508 nan 8.230 nan 0.000 0.463 39 M N 4.040 123.641 119.600 0.002 0.000 2.446 39 M HA 0.401 5.046 4.480 0.275 0.000 0.294 39 M C -0.834 175.486 176.300 0.032 0.000 1.158 39 M CA -0.461 54.851 55.300 0.020 0.000 0.899 39 M CB 2.600 35.211 32.600 0.018 0.000 1.687 39 M HN 0.316 nan 8.290 nan 0.000 0.455 40 K N 1.909 122.306 120.400 -0.005 0.000 2.358 40 K HA 0.253 4.738 4.320 0.275 0.000 0.260 40 K C -0.939 175.586 176.600 -0.125 0.000 0.956 40 K CA -0.291 55.921 56.287 -0.125 0.000 0.834 40 K CB 0.883 33.355 32.500 -0.047 0.000 1.102 40 K HN 0.745 nan 8.250 nan 0.000 0.431 41 D N 3.592 123.886 120.400 -0.175 0.000 2.737 41 D HA -0.218 4.587 4.640 0.275 0.000 0.233 41 D C 0.641 176.911 176.300 -0.051 0.000 1.155 41 D CA 1.705 55.643 54.000 -0.104 0.000 0.667 41 D CB -1.068 39.674 40.800 -0.096 0.000 1.060 41 D HN 1.108 nan 8.370 nan 0.000 0.427 42 G N -2.274 106.505 108.800 -0.036 0.000 2.176 42 G HA2 -0.290 3.835 3.960 0.275 0.000 0.253 42 G HA3 -0.290 3.835 3.960 0.275 0.000 0.253 42 G C 0.287 175.181 174.900 -0.008 0.000 0.979 42 G CA 0.243 45.334 45.100 -0.016 0.000 0.641 42 G HN 0.580 nan 8.290 nan 0.000 0.530 43 V N 1.671 121.579 119.914 -0.010 0.000 2.417 43 V HA 0.509 4.794 4.120 0.275 0.000 0.291 43 V C -1.903 174.197 176.094 0.009 0.000 1.024 43 V CA -1.904 60.397 62.300 0.001 0.000 0.861 43 V CB 1.915 33.740 31.823 0.003 0.000 0.985 43 V HN 0.058 nan 8.190 nan 0.000 0.436 44 P HA 0.082 nan 4.420 nan 0.000 0.262 44 P C -0.174 177.140 177.300 0.022 0.000 1.182 44 P CA 0.500 63.611 63.100 0.019 0.000 0.761 44 P CB 0.294 32.008 31.700 0.023 0.000 0.795 45 M N 2.088 121.699 119.600 0.018 0.000 2.247 45 M HA 0.142 4.788 4.480 0.275 0.000 0.326 45 M C 1.514 177.825 176.300 0.018 0.000 1.134 45 M CA 0.282 55.596 55.300 0.024 0.000 1.136 45 M CB 0.679 33.283 32.600 0.006 0.000 1.454 45 M HN 0.425 nan 8.290 nan 0.000 0.467 46 E N 1.295 121.512 120.200 0.028 0.000 2.075 46 E HA 0.019 4.534 4.350 0.275 0.000 0.190 46 E C 1.463 178.075 176.600 0.020 0.000 0.969 46 E CA 0.484 56.901 56.400 0.028 0.000 0.815 46 E CB 0.112 29.833 29.700 0.034 0.000 0.776 46 E HN 0.968 nan 8.360 nan 0.000 0.457 47 G N 0.693 109.501 108.800 0.013 0.000 3.424 47 G HA2 0.305 4.430 3.960 0.275 0.000 0.263 47 G HA3 0.305 4.430 3.960 0.275 0.000 0.263 47 G C 0.063 174.938 174.900 -0.041 0.000 1.310 47 G CA 0.109 45.211 45.100 0.003 0.000 1.089 47 G HN 0.210 nan 8.290 nan 0.000 0.534 48 A N 0.419 123.205 122.820 -0.057 0.000 2.488 48 A HA 0.504 4.989 4.320 0.275 0.000 0.249 48 A C 0.374 177.856 177.584 -0.169 0.000 1.083 48 A CA 0.074 52.006 52.037 -0.174 0.000 0.768 48 A CB 0.361 19.252 19.000 -0.182 0.000 1.017 48 A HN 0.458 nan 8.150 nan 0.000 0.496 49 Q N 0.857 120.409 119.800 -0.413 0.000 2.342 49 Q HA 0.530 5.035 4.340 0.275 0.000 0.267 49 Q C -1.817 173.933 176.000 -0.417 0.000 1.038 49 Q CA -0.401 55.212 55.803 -0.317 0.000 0.832 49 Q CB 2.134 30.595 28.738 -0.461 0.000 1.323 49 Q HN 0.707 nan 8.270 nan 0.000 0.448 50 Y N 0.301 120.513 120.300 -0.146 0.000 2.364 50 Y HA 0.212 4.925 4.550 0.271 0.000 0.340 50 Y C 0.460 176.350 175.900 -0.017 0.000 0.975 50 Y CA -0.841 57.218 58.100 -0.069 0.000 1.089 50 Y CB 1.964 40.399 38.460 -0.042 0.000 1.192 50 Y HN 0.595 nan 8.280 nan 0.000 0.454 51 S N 0.808 116.596 115.700 0.146 0.000 2.576 51 S HA 0.220 4.855 4.470 0.275 0.000 0.276 51 S C -0.521 174.164 174.600 0.141 0.000 1.339 51 S CA -1.006 57.279 58.200 0.141 0.000 1.039 51 S CB 0.335 63.629 63.200 0.157 0.000 0.902 51 S HN 0.585 nan 8.310 nan 0.000 0.516 52 D N 1.686 122.151 120.400 0.107 0.000 2.423 52 D HA 0.231 5.036 4.640 0.275 0.000 0.238 52 D C 0.046 176.407 176.300 0.103 0.000 1.142 52 D CA -0.146 53.907 54.000 0.088 0.000 0.884 52 D CB 0.163 41.002 40.800 0.065 0.000 1.199 52 D HN 0.515 nan 8.370 nan 0.000 0.438 53 M N 2.303 121.961 119.600 0.096 0.000 2.269 53 M HA 0.138 4.783 4.480 0.275 0.000 0.350 53 M C -0.377 176.025 176.300 0.171 0.000 1.429 53 M CA 0.698 56.073 55.300 0.125 0.000 1.063 53 M CB -0.036 32.602 32.600 0.062 0.000 1.841 53 M HN 0.312 nan 8.290 nan 0.000 0.455 54 S N 4.073 119.908 115.700 0.225 0.000 2.638 54 S HA 0.926 5.561 4.470 0.275 0.000 0.274 54 S C -1.515 173.250 174.600 0.275 0.000 1.157 54 S CA -0.763 57.513 58.200 0.127 0.000 0.826 54 S CB 0.830 64.047 63.200 0.029 0.000 1.139 54 S HN 0.604 nan 8.310 nan 0.000 0.474 55 F N 0.345 120.355 119.950 0.100 0.000 2.685 55 F HA 0.685 5.282 4.527 0.117 0.000 0.315 55 F C -0.367 175.385 175.800 -0.079 0.000 1.126 55 F CA -1.128 56.843 58.000 -0.049 0.000 0.950 55 F CB 0.452 39.302 39.000 -0.250 0.000 1.360 55 F HN 0.401 nan 8.300 nan 0.000 0.469 56 N N 0.456 119.259 118.700 0.172 0.000 2.530 56 N HA 0.149 5.054 4.740 0.275 0.000 0.283 56 N C 0.270 175.771 175.510 -0.016 0.000 1.238 56 N CA 0.163 53.237 53.050 0.039 0.000 0.971 56 N CB 0.858 39.344 38.487 -0.001 0.000 1.195 56 N HN 0.841 nan 8.380 nan 0.000 0.583 57 D N -0.709 119.604 120.400 -0.145 0.000 2.263 57 D HA -0.176 4.629 4.640 0.275 0.000 0.208 57 D C 0.589 176.592 176.300 -0.494 0.000 0.971 57 D CA 0.986 54.794 54.000 -0.321 0.000 0.867 57 D CB -0.349 40.313 40.800 -0.230 0.000 0.929 57 D HN 0.562 nan 8.370 nan 0.000 0.492 58 D N -1.526 118.692 120.400 -0.302 0.000 2.324 58 D HA -0.098 4.707 4.640 0.275 0.000 0.235 58 D C 0.254 176.453 176.300 -0.170 0.000 1.095 58 D CA -0.481 53.369 54.000 -0.250 0.000 0.871 58 D CB -1.004 39.737 40.800 -0.097 0.000 0.906 58 D HN 0.544 nan 8.370 nan 0.000 0.522 59 W N -0.271 120.925 121.300 -0.175 0.000 2.062 59 W HA -0.288 4.515 4.660 0.238 0.000 0.257 59 W C 0.306 176.478 176.519 -0.580 0.000 1.024 59 W CA 0.574 57.654 57.345 -0.442 0.000 0.471 59 W CB -2.593 26.609 29.460 -0.430 0.000 2.039 59 W HN 0.183 nan 8.180 nan 0.000 1.321 60 T N -0.726 113.728 114.554 -0.167 0.000 2.907 60 T HA 0.489 5.004 4.350 0.275 0.000 0.298 60 T C -0.081 174.412 174.700 -0.345 0.000 1.017 60 T CA -0.441 61.522 62.100 -0.229 0.000 1.118 60 T CB 1.022 69.839 68.868 -0.085 0.000 0.948 60 T HN -0.014 nan 8.240 nan 0.000 0.531 61 F N 1.642 121.388 119.950 -0.341 0.000 2.370 61 F HA 0.482 5.128 4.527 0.198 0.000 0.319 61 F C 0.958 176.276 175.800 -0.803 0.000 1.129 61 F CA -0.474 57.209 58.000 -0.527 0.000 1.109 61 F CB 1.117 39.675 39.000 -0.736 0.000 1.262 61 F HN 0.787 nan 8.300 nan 0.000 0.534 62 Q N 0.985 120.671 119.800 -0.190 0.000 2.462 62 Q HA 0.696 5.201 4.340 0.275 0.000 0.285 62 Q C -1.535 174.539 176.000 0.123 0.000 1.035 62 Q CA -1.347 54.402 55.803 -0.090 0.000 0.799 62 Q CB 3.123 31.848 28.738 -0.022 0.000 1.452 62 Q HN 0.751 nan 8.270 nan 0.000 0.404 63 R N 1.323 121.882 120.500 0.099 0.000 2.566 63 R HA 0.526 5.032 4.340 0.275 0.000 0.271 63 R C -2.167 174.218 176.300 0.142 0.000 1.071 63 R CA -0.720 55.484 56.100 0.173 0.000 0.915 63 R CB 1.874 32.311 30.300 0.229 0.000 1.228 63 R HN 0.727 nan 8.270 nan 0.000 0.449 64 L N 4.543 125.938 121.223 0.286 0.000 2.295 64 L HA 0.585 5.090 4.340 0.275 0.000 0.285 64 L C -1.420 175.487 176.870 0.061 0.000 1.035 64 L CA -0.404 54.617 54.840 0.302 0.000 0.806 64 L CB 1.977 44.249 42.059 0.355 0.000 1.214 64 L HN 0.443 nan 8.230 nan 0.000 0.426 65 V N 5.394 125.264 119.914 -0.075 0.000 2.448 65 V HA 0.550 4.835 4.120 0.275 0.000 0.295 65 V C -0.581 175.354 176.094 -0.264 0.000 1.025 65 V CA -0.558 61.535 62.300 -0.345 0.000 0.859 65 V CB 1.350 32.852 31.823 -0.535 0.000 0.988 65 V HN 0.949 nan 8.190 nan 0.000 0.431 66 H N 2.870 121.755 119.070 -0.309 0.000 2.851 66 H HA 0.905 5.625 4.556 0.274 0.000 0.372 66 H C -1.089 174.095 175.328 -0.240 0.000 1.158 66 H CA -0.951 54.929 56.048 -0.279 0.000 1.159 66 H CB 2.444 32.074 29.762 -0.221 0.000 1.757 66 H HN 0.739 nan 8.280 nan 0.000 0.546 67 A N 2.828 125.578 122.820 -0.117 0.000 2.449 67 A HA 0.348 4.833 4.320 0.275 0.000 0.302 67 A C -1.118 176.466 177.584 0.001 0.000 1.048 67 A CA -0.904 51.082 52.037 -0.085 0.000 0.708 67 A CB 1.522 20.433 19.000 -0.148 0.000 1.274 67 A HN 0.731 nan 8.150 nan 0.000 0.410 68 D N 1.270 121.721 120.400 0.085 0.000 2.424 68 D HA 0.537 5.342 4.640 0.275 0.000 0.244 68 D C -0.371 176.073 176.300 0.240 0.000 1.134 68 D CA 1.225 55.315 54.000 0.150 0.000 0.881 68 D CB 0.373 41.240 40.800 0.112 0.000 1.191 68 D HN 0.515 nan 8.370 nan 0.000 0.445 69 F N -1.621 118.298 119.950 -0.052 0.000 2.741 69 F HA 0.514 5.208 4.527 0.277 0.000 0.311 69 F C -1.434 174.338 175.800 -0.046 0.000 1.149 69 F CA -1.202 56.766 58.000 -0.054 0.000 0.930 69 F CB 0.832 39.763 39.000 -0.114 0.000 1.312 69 F HN 0.010 nan 8.300 nan 0.000 0.450 70 T N 3.729 118.088 114.554 -0.324 0.000 2.864 70 T HA 0.497 5.012 4.350 0.275 0.000 0.310 70 T C -2.920 171.550 174.700 -0.384 0.000 1.040 70 T CA -1.124 60.722 62.100 -0.423 0.000 0.977 70 T CB 1.314 70.098 68.868 -0.140 0.000 0.976 70 T HN 0.474 nan 8.240 nan 0.000 0.459 71 P HA 0.221 nan 4.420 nan 0.000 0.271 71 P C -0.372 177.102 177.300 0.290 0.000 1.226 71 P CA -0.386 62.667 63.100 -0.078 0.000 0.765 71 P CB 0.513 32.265 31.700 0.087 0.000 0.835 72 S N 1.625 117.594 115.700 0.450 0.000 2.462 72 S HA 0.443 5.078 4.470 0.275 0.000 0.294 72 S C 0.271 175.075 174.600 0.339 0.000 1.144 72 S CA -0.678 57.718 58.200 0.327 0.000 1.088 72 S CB 0.444 63.780 63.200 0.227 0.000 1.009 72 S HN 0.461 nan 8.310 nan 0.000 0.484 73 S N 2.079 117.932 115.700 0.254 0.000 2.562 73 S HA 0.551 5.186 4.470 0.275 0.000 0.281 73 S C 1.322 175.971 174.600 0.081 0.000 1.333 73 S CA -0.126 58.148 58.200 0.124 0.000 1.052 73 S CB 0.092 63.348 63.200 0.094 0.000 0.884 73 S HN 2.381 nan 8.310 nan 0.000 0.506 74 G N 1.304 110.121 108.800 0.029 0.000 2.179 74 G HA2 -0.246 3.879 3.960 0.275 0.000 0.260 74 G HA3 -0.246 3.879 3.960 0.275 0.000 0.260 74 G C 0.186 175.094 174.900 0.014 0.000 0.977 74 G CA 0.220 45.329 45.100 0.015 0.000 0.641 74 G HN 0.947 nan 8.290 nan 0.000 0.533 75 S N -0.130 115.590 115.700 0.035 0.000 2.654 75 S HA 0.700 5.335 4.470 0.275 0.000 0.283 75 S C 0.272 174.815 174.600 -0.096 0.000 1.180 75 S CA 0.075 58.226 58.200 -0.082 0.000 1.021 75 S CB 1.495 64.569 63.200 -0.209 0.000 1.018 75 S HN 0.336 nan 8.310 nan 0.000 0.532 76 T N 2.997 117.447 114.554 -0.174 0.000 2.756 76 T HA 0.442 4.957 4.350 0.275 0.000 0.290 76 T C -1.254 173.341 174.700 -0.175 0.000 0.985 76 T CA -0.073 61.985 62.100 -0.070 0.000 0.955 76 T CB 0.017 68.869 68.868 -0.026 0.000 0.930 76 T HN 0.380 nan 8.240 nan 0.000 0.451 77 Y N 1.691 122.137 120.300 0.243 0.000 2.360 77 Y HA 0.692 5.406 4.550 0.275 0.000 0.337 77 Y C 0.424 176.441 175.900 0.196 0.000 1.039 77 Y CA -0.745 57.483 58.100 0.213 0.000 1.109 77 Y CB 1.547 40.184 38.460 0.296 0.000 1.201 77 Y HN 0.802 nan 8.280 nan 0.000 0.458 78 A N 0.964 123.924 122.820 0.233 0.000 2.599 78 A HA 0.660 5.145 4.320 0.275 0.000 0.290 78 A C -1.875 175.777 177.584 0.113 0.000 1.101 78 A CA -0.758 51.389 52.037 0.183 0.000 0.674 78 A CB 1.120 20.200 19.000 0.132 0.000 1.277 78 A HN 0.801 nan 8.150 nan 0.000 0.419 79 c N 1.022 119.707 118.600 0.140 0.000 2.340 79 c HA 0.746 5.481 4.570 0.275 0.000 0.323 79 c C -0.197 173.987 174.090 0.157 0.000 1.260 79 c CA -0.581 55.810 56.329 0.104 0.000 1.464 79 c CB -0.105 42.452 42.510 0.078 0.000 2.156 79 c HN 0.818 nan 8.230 nan 0.000 0.476 80 K N 5.103 125.560 120.400 0.095 0.000 2.240 80 K HA 0.688 5.173 4.320 0.275 0.000 0.271 80 K C -1.275 175.376 176.600 0.085 0.000 1.018 80 K CA -0.357 55.984 56.287 0.091 0.000 0.874 80 K CB 1.083 33.613 32.500 0.050 0.000 1.098 80 K HN 0.609 nan 8.250 nan 0.000 0.458 81 V N 4.116 124.098 119.914 0.113 0.000 2.448 81 V HA 0.283 4.568 4.120 0.275 0.000 0.295 81 V C -0.646 175.479 176.094 0.051 0.000 1.025 81 V CA -0.791 61.551 62.300 0.070 0.000 0.859 81 V CB 1.591 33.460 31.823 0.075 0.000 0.988 81 V HN 0.831 nan 8.190 nan 0.000 0.431 82 E N 2.537 122.751 120.200 0.022 0.000 2.191 82 E HA 0.708 5.223 4.350 0.275 0.000 0.274 82 E C -1.217 175.419 176.600 0.060 0.000 0.948 82 E CA -0.550 55.868 56.400 0.030 0.000 0.802 82 E CB 1.813 31.519 29.700 0.010 0.000 1.137 82 E HN 0.795 nan 8.360 nan 0.000 0.397 83 H N 0.259 119.294 119.070 -0.059 0.000 3.068 83 H HA 0.114 4.833 4.556 0.270 0.000 0.342 83 H C -0.127 175.190 175.328 -0.019 0.000 1.284 83 H CA -0.418 55.590 56.048 -0.066 0.000 1.181 83 H CB 1.145 30.840 29.762 -0.111 0.000 1.898 83 H HN 0.563 nan 8.280 nan 0.000 0.540 84 E N 0.703 120.651 120.200 -0.419 0.000 2.267 84 E HA -0.156 4.359 4.350 0.275 0.000 0.197 84 E C 1.092 177.663 176.600 -0.049 0.000 0.998 84 E CA 1.637 57.904 56.400 -0.222 0.000 0.830 84 E CB 0.079 29.616 29.700 -0.271 0.000 0.751 84 E HN 0.718 nan 8.360 nan 0.000 0.491 85 T N -0.841 113.773 114.554 0.100 0.000 3.085 85 T HA 0.073 4.588 4.350 0.275 0.000 0.263 85 T C 0.819 175.598 174.700 0.132 0.000 1.127 85 T CA 0.208 62.423 62.100 0.190 0.000 1.103 85 T CB -0.098 68.977 68.868 0.345 0.000 0.921 85 T HN -0.048 nan 8.240 nan 0.000 0.510 86 L N 1.226 122.518 121.223 0.115 0.000 2.313 86 L HA 0.479 4.984 4.340 0.275 0.000 0.283 86 L C 1.232 178.128 176.870 0.043 0.000 1.013 86 L CA -1.143 53.744 54.840 0.079 0.000 0.816 86 L CB 1.798 43.911 42.059 0.090 0.000 1.236 86 L HN -0.177 nan 8.230 nan 0.000 0.419 87 K N 1.822 122.241 120.400 0.032 0.000 1.991 87 K HA -0.113 4.372 4.320 0.275 0.000 0.212 87 K C 0.586 177.193 176.600 0.012 0.000 1.049 87 K CA 1.418 57.715 56.287 0.017 0.000 0.932 87 K CB 0.057 32.566 32.500 0.013 0.000 0.717 87 K HN 0.688 nan 8.250 nan 0.000 0.441 88 E N 1.034 121.241 120.200 0.011 0.000 2.299 88 E HA 0.326 4.841 4.350 0.275 0.000 0.265 88 E C -2.911 173.695 176.600 0.009 0.000 0.911 88 E CA -2.986 53.417 56.400 0.005 0.000 0.789 88 E CB 1.015 30.713 29.700 -0.004 0.000 1.246 88 E HN -0.230 nan 8.360 nan 0.000 0.427 89 P HA -0.011 nan 4.420 nan 0.000 0.263 89 P C -0.636 176.661 177.300 -0.006 0.000 1.175 89 P CA 0.391 63.499 63.100 0.012 0.000 0.761 89 P CB 0.305 32.010 31.700 0.008 0.000 0.794 90 Q N 1.544 121.348 119.800 0.007 0.000 2.256 90 Q HA 0.454 4.959 4.340 0.275 0.000 0.257 90 Q C -0.681 175.254 176.000 -0.108 0.000 0.936 90 Q CA -0.673 55.072 55.803 -0.096 0.000 0.903 90 Q CB 1.817 30.506 28.738 -0.082 0.000 1.263 90 Q HN 0.147 nan 8.270 nan 0.000 0.440 91 V N 3.691 123.462 119.914 -0.237 0.000 2.378 91 V HA 0.325 4.610 4.120 0.275 0.000 0.288 91 V C -1.168 174.797 176.094 -0.214 0.000 1.016 91 V CA -0.736 61.499 62.300 -0.108 0.000 0.840 91 V CB 0.653 32.447 31.823 -0.048 0.000 0.994 91 V HN 0.588 nan 8.190 nan 0.000 0.431 92 Y N 3.581 123.911 120.300 0.051 0.000 2.342 92 Y HA 0.458 5.175 4.550 0.277 0.000 0.338 92 Y C 0.701 176.666 175.900 0.108 0.000 0.965 92 Y CA -0.723 57.421 58.100 0.074 0.000 1.159 92 Y CB 1.162 39.669 38.460 0.077 0.000 1.157 92 Y HN 0.476 nan 8.280 nan 0.000 0.486 93 K N 2.599 123.126 120.400 0.211 0.000 2.218 93 K HA 0.075 4.560 4.320 0.275 0.000 0.276 93 K C -0.742 176.038 176.600 0.300 0.000 1.022 93 K CA -0.567 55.849 56.287 0.215 0.000 0.946 93 K CB 0.987 33.563 32.500 0.127 0.000 1.000 93 K HN 0.634 nan 8.250 nan 0.000 0.468 94 W N 3.638 125.024 121.300 0.143 0.000 2.315 94 W HA 0.077 4.902 4.660 0.276 0.000 0.316 94 W C -0.402 176.200 176.519 0.138 0.000 1.211 94 W CA -0.376 57.056 57.345 0.144 0.000 1.201 94 W CB 0.647 30.196 29.460 0.148 0.000 1.184 94 W HN 0.455 nan 8.180 nan 0.000 0.544 95 D N 8.050 128.196 120.400 -0.423 0.000 2.317 95 D HA 0.228 5.034 4.640 0.275 0.000 0.234 95 D C -1.274 174.295 176.300 -1.219 0.000 1.112 95 D CA -2.352 51.314 54.000 -0.557 0.000 0.840 95 D CB 2.043 42.694 40.800 -0.247 0.000 1.078 95 D HN 0.190 nan 8.370 nan 0.000 0.486 96 P HA -0.087 nan 4.420 nan 0.000 0.219 96 P C -0.433 176.627 177.300 -0.399 0.000 1.150 96 P CA 0.698 62.985 63.100 -1.354 0.000 0.814 96 P CB 0.222 31.363 31.700 -0.932 0.000 0.787 97 E N -1.763 118.254 120.200 -0.304 0.000 2.694 97 E HA -0.204 4.311 4.350 0.275 0.000 0.272 97 E C -0.075 176.593 176.600 0.114 0.000 1.040 97 E CA 0.353 56.711 56.400 -0.070 0.000 0.809 97 E CB -2.390 27.305 29.700 -0.008 0.000 1.389 97 E HN 0.503 nan 8.360 nan 0.000 0.413 98 F N 0.000 119.901 119.950 -0.082 0.000 2.286 98 F HA 0.000 4.692 4.527 0.275 0.000 0.279 98 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 98 F CB 0.000 38.997 39.000 -0.004 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574