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 3kyn_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 I N 2.896 123.455 120.570 -0.018 0.000 2.668 1 I HA 0.077 4.246 4.170 -0.001 0.000 0.285 1 I C -0.213 175.930 176.117 0.043 0.000 1.168 1 I CA 0.692 61.979 61.300 -0.022 0.000 1.424 1 I CB -0.236 37.690 38.000 -0.124 0.000 1.377 1 I HN 0.507 nan 8.210 nan 0.000 0.560 2 Q N 7.379 127.229 119.800 0.084 0.000 2.305 2 Q HA 0.550 4.890 4.340 -0.001 0.000 0.271 2 Q C -0.835 175.271 176.000 0.177 0.000 1.046 2 Q CA -0.732 55.169 55.803 0.164 0.000 0.798 2 Q CB 3.213 32.032 28.738 0.134 0.000 1.286 2 Q HN 0.556 nan 8.270 nan 0.000 0.435 3 R N 0.656 121.313 120.500 0.261 0.000 2.538 3 R HA 0.470 4.809 4.340 -0.001 0.000 0.292 3 R C -0.553 175.858 176.300 0.185 0.000 1.008 3 R CA -0.562 55.661 56.100 0.205 0.000 0.896 3 R CB 2.266 32.689 30.300 0.205 0.000 1.187 3 R HN 0.368 nan 8.270 nan 0.000 0.440 4 T N 4.030 118.645 114.554 0.102 0.000 2.889 4 T HA 0.301 4.651 4.350 -0.001 0.000 0.291 4 T C -2.203 172.472 174.700 -0.042 0.000 0.995 4 T CA -1.761 60.341 62.100 0.003 0.000 1.092 4 T CB 0.773 69.666 68.868 0.042 0.000 0.954 4 T HN 0.285 nan 8.240 nan 0.000 0.506 5 P HA 0.146 nan 4.420 nan 0.000 0.268 5 P C -0.702 176.587 177.300 -0.017 0.000 1.204 5 P CA -0.108 62.938 63.100 -0.091 0.000 0.768 5 P CB 0.348 31.832 31.700 -0.361 0.000 0.842 6 K N 3.116 123.542 120.400 0.043 0.000 2.174 6 K HA 0.517 4.837 4.320 -0.001 0.000 0.275 6 K C 0.035 176.652 176.600 0.028 0.000 1.015 6 K CA -0.482 55.829 56.287 0.040 0.000 0.933 6 K CB 0.701 33.238 32.500 0.061 0.000 1.025 6 K HN 0.419 nan 8.250 nan 0.000 0.463 7 I N 2.118 122.719 120.570 0.051 0.000 2.498 7 I HA 0.200 4.370 4.170 -0.001 0.000 0.290 7 I C -0.606 175.602 176.117 0.153 0.000 1.032 7 I CA -0.696 60.648 61.300 0.073 0.000 1.073 7 I CB 1.972 39.992 38.000 0.034 0.000 1.251 7 I HN 0.409 nan 8.210 nan 0.000 0.426 8 Q N 4.999 124.954 119.800 0.258 0.000 2.323 8 Q HA 0.645 4.984 4.340 -0.001 0.000 0.271 8 Q C -1.440 174.830 176.000 0.450 0.000 1.048 8 Q CA -0.874 55.145 55.803 0.360 0.000 0.792 8 Q CB 3.651 32.625 28.738 0.393 0.000 1.280 8 Q HN 0.398 nan 8.270 nan 0.000 0.441 9 V N 3.624 123.785 119.914 0.411 0.000 2.409 9 V HA 0.627 4.746 4.120 -0.001 0.000 0.291 9 V C -1.127 175.279 176.094 0.521 0.000 1.020 9 V CA -0.655 61.833 62.300 0.314 0.000 0.848 9 V CB 0.404 32.388 31.823 0.269 0.000 0.990 9 V HN 0.751 nan 8.190 nan 0.000 0.430 10 Y N 1.672 122.097 120.300 0.207 0.000 2.662 10 Y HA 0.712 5.262 4.550 -0.001 0.000 0.334 10 Y C -0.361 175.592 175.900 0.089 0.000 1.185 10 Y CA -1.294 56.975 58.100 0.283 0.000 1.074 10 Y CB 0.763 39.347 38.460 0.207 0.000 1.330 10 Y HN 0.530 nan 8.280 nan 0.000 0.458 11 S N 1.511 117.390 115.700 0.299 0.000 2.616 11 S HA 0.418 4.887 4.470 -0.001 0.000 0.277 11 S C 0.883 175.595 174.600 0.187 0.000 1.234 11 S CA -0.566 57.725 58.200 0.151 0.000 1.028 11 S CB 2.119 65.512 63.200 0.322 0.000 0.988 11 S HN 0.993 nan 8.310 nan 0.000 0.522 12 R N 0.668 121.210 120.500 0.070 0.000 2.091 12 R HA -0.090 4.250 4.340 -0.001 0.000 0.238 12 R C 0.163 176.342 176.300 -0.202 0.000 1.136 12 R CA 1.379 57.407 56.100 -0.120 0.000 0.959 12 R CB -0.125 29.994 30.300 -0.301 0.000 0.856 12 R HN 0.769 nan 8.270 nan 0.000 0.437 13 H N -1.106 118.082 119.070 0.197 0.000 2.737 13 H HA 0.357 4.914 4.556 0.000 0.000 0.358 13 H C -2.328 173.103 175.328 0.172 0.000 1.187 13 H CA -2.764 53.376 56.048 0.154 0.000 1.221 13 H CB 0.920 30.759 29.762 0.128 0.000 1.799 13 H HN -0.036 nan 8.280 nan 0.000 0.568 14 P HA -0.026 nan 4.420 nan 0.000 0.264 14 P C -0.675 176.758 177.300 0.222 0.000 1.179 14 P CA 0.250 63.477 63.100 0.211 0.000 0.763 14 P CB 0.310 32.094 31.700 0.141 0.000 0.806 15 A N 2.971 125.946 122.820 0.258 0.000 2.409 15 A HA 0.270 4.590 4.320 -0.001 0.000 0.267 15 A C 0.201 177.878 177.584 0.156 0.000 1.127 15 A CA 0.068 52.282 52.037 0.296 0.000 0.795 15 A CB -0.269 19.004 19.000 0.455 0.000 1.061 15 A HN 0.584 nan 8.150 nan 0.000 0.502 16 E N 3.475 123.731 120.200 0.094 0.000 2.343 16 E HA 0.151 4.501 4.350 -0.001 0.000 0.260 16 E C -0.995 175.611 176.600 0.011 0.000 0.908 16 E CA -0.785 55.641 56.400 0.043 0.000 0.814 16 E CB 0.591 30.303 29.700 0.020 0.000 1.302 16 E HN 0.753 nan 8.360 nan 0.000 0.408 17 N N 2.090 120.809 118.700 0.032 0.000 2.293 17 N HA -0.005 4.734 4.740 -0.001 0.000 0.253 17 N C 1.095 176.599 175.510 -0.010 0.000 1.248 17 N CA 1.948 55.011 53.050 0.022 0.000 0.845 17 N CB 0.882 39.393 38.487 0.040 0.000 1.073 17 N HN 0.926 nan 8.380 nan 0.000 0.464 18 G N 1.169 109.953 108.800 -0.026 0.000 2.640 18 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.226 18 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.226 18 G C 0.350 175.208 174.900 -0.070 0.000 1.222 18 G CA 0.628 45.705 45.100 -0.037 0.000 0.729 18 G HN 0.677 nan 8.290 nan 0.000 0.516 19 K N 1.350 121.701 120.400 -0.081 0.000 2.154 19 K HA 0.596 4.916 4.320 -0.001 0.000 0.264 19 K C 0.131 176.628 176.600 -0.172 0.000 1.008 19 K CA -0.020 56.207 56.287 -0.100 0.000 0.937 19 K CB 0.682 33.140 32.500 -0.070 0.000 1.002 19 K HN 0.211 nan 8.250 nan 0.000 0.469 20 S N 1.814 117.413 115.700 -0.169 0.000 2.586 20 S HA 0.289 4.759 4.470 -0.001 0.000 0.274 20 S C -0.401 174.058 174.600 -0.235 0.000 1.281 20 S CA -0.702 57.352 58.200 -0.244 0.000 1.035 20 S CB 0.771 63.848 63.200 -0.205 0.000 0.962 20 S HN 0.638 nan 8.310 nan 0.000 0.512 21 N N 0.086 118.573 118.700 -0.354 0.000 3.344 21 N HA 0.498 5.237 4.740 -0.001 0.000 0.296 21 N C -2.041 173.309 175.510 -0.266 0.000 1.571 21 N CA -0.636 52.324 53.050 -0.149 0.000 0.844 21 N CB 0.880 39.311 38.487 -0.094 0.000 1.718 21 N HN 0.419 nan 8.380 nan 0.000 0.589 22 F N 0.969 121.049 119.950 0.217 0.000 2.507 22 F HA 0.475 5.002 4.527 -0.000 0.000 0.325 22 F C 0.114 175.883 175.800 -0.051 0.000 1.116 22 F CA -0.866 57.212 58.000 0.130 0.000 0.930 22 F CB 1.548 40.538 39.000 -0.016 0.000 1.146 22 F HN 0.180 nan 8.300 nan 0.000 0.447 23 L N 4.855 125.846 121.223 -0.387 0.000 2.281 23 L HA 0.455 4.794 4.340 -0.001 0.000 0.285 23 L C -0.777 175.816 176.870 -0.461 0.000 1.074 23 L CA -0.157 54.109 54.840 -0.957 0.000 0.817 23 L CB -0.030 40.985 42.059 -1.740 0.000 1.168 23 L HN 0.454 nan 8.230 nan 0.000 0.434 24 N N 3.805 122.195 118.700 -0.515 0.000 2.399 24 N HA 0.376 5.115 4.740 -0.001 0.000 0.295 24 N C -1.314 173.951 175.510 -0.407 0.000 1.048 24 N CA -0.312 52.449 53.050 -0.483 0.000 0.886 24 N CB 1.767 39.693 38.487 -0.934 0.000 1.185 24 N HN 0.624 nan 8.380 nan 0.000 0.487 25 c N 3.932 122.479 118.600 -0.088 0.000 2.316 25 c HA 0.409 4.978 4.570 -0.001 0.000 0.324 25 c C -0.950 173.306 174.090 0.276 0.000 1.226 25 c CA -0.778 55.595 56.329 0.072 0.000 1.450 25 c CB -1.341 41.200 42.510 0.052 0.000 2.123 25 c HN 0.660 nan 8.230 nan 0.000 0.454 26 Y N 5.839 126.283 120.300 0.240 0.000 2.367 26 Y HA 0.641 5.191 4.550 -0.001 0.000 0.342 26 Y C -0.514 175.549 175.900 0.271 0.000 0.979 26 Y CA -0.423 57.867 58.100 0.317 0.000 1.161 26 Y CB 1.081 39.791 38.460 0.415 0.000 1.155 26 Y HN 0.514 nan 8.280 nan 0.000 0.503 27 V N 6.538 126.405 119.914 -0.078 0.000 2.409 27 V HA 0.659 4.779 4.120 -0.001 0.000 0.291 27 V C -0.570 175.507 176.094 -0.030 0.000 1.020 27 V CA -0.381 61.885 62.300 -0.058 0.000 0.848 27 V CB 1.083 32.887 31.823 -0.030 0.000 0.990 27 V HN 0.853 nan 8.190 nan 0.000 0.430 28 S N 2.125 117.830 115.700 0.007 0.000 2.638 28 S HA 0.822 5.292 4.470 -0.001 0.000 0.274 28 S C 0.510 175.245 174.600 0.224 0.000 1.157 28 S CA -0.041 58.197 58.200 0.064 0.000 0.826 28 S CB 1.777 64.805 63.200 -0.287 0.000 1.139 28 S HN 2.231 nan 8.310 nan 0.000 0.474 29 G N 0.299 109.187 108.800 0.146 0.000 2.153 29 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.252 29 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.252 29 G C -0.258 174.760 174.900 0.197 0.000 0.994 29 G CA 0.586 45.769 45.100 0.137 0.000 0.698 29 G HN 1.670 nan 8.290 nan 0.000 0.521 30 F N -0.717 119.312 119.950 0.132 0.000 2.470 30 F HA 0.911 5.437 4.527 -0.001 0.000 0.329 30 F C -0.036 175.977 175.800 0.355 0.000 1.072 30 F CA -1.981 56.075 58.000 0.095 0.000 0.989 30 F CB 1.560 40.431 39.000 -0.215 0.000 1.193 30 F HN 0.173 nan 8.300 nan 0.000 0.481 31 H N 1.918 121.255 119.070 0.446 0.000 3.087 31 H HA 0.335 4.891 4.556 -0.001 0.000 0.348 31 H C -3.041 172.545 175.328 0.431 0.000 1.092 31 H CA -1.491 54.814 56.048 0.428 0.000 1.285 31 H CB 3.139 33.067 29.762 0.277 0.000 1.875 31 H HN 0.506 nan 8.280 nan 0.000 0.512 32 P HA 0.066 nan 4.420 nan 0.000 0.289 32 P C 0.632 177.919 177.300 -0.021 0.000 1.299 32 P CA -0.173 62.938 63.100 0.018 0.000 0.766 32 P CB 0.916 32.617 31.700 0.001 0.000 1.226 33 S N -2.524 112.885 115.700 -0.485 0.000 2.461 33 S HA -0.020 4.450 4.470 -0.001 0.000 0.228 33 S C 0.445 175.003 174.600 -0.070 0.000 1.005 33 S CA 0.287 58.102 58.200 -0.641 0.000 0.942 33 S CB -0.967 61.431 63.200 -1.336 0.000 0.776 33 S HN 0.319 nan 8.310 nan 0.000 0.514 34 D N 1.603 121.946 120.400 -0.094 0.000 2.450 34 D HA 0.471 5.111 4.640 -0.001 0.000 0.247 34 D C -0.490 175.805 176.300 -0.010 0.000 1.162 34 D CA 0.562 54.520 54.000 -0.071 0.000 0.879 34 D CB 0.552 41.279 40.800 -0.121 0.000 1.163 34 D HN 0.388 nan 8.370 nan 0.000 0.472 35 I N 1.035 121.588 120.570 -0.029 0.000 2.787 35 I HA 0.170 4.340 4.170 -0.001 0.000 0.294 35 I C -1.292 174.745 176.117 -0.134 0.000 1.365 35 I CA -0.662 60.580 61.300 -0.097 0.000 1.029 35 I CB 1.751 39.563 38.000 -0.313 0.000 1.313 35 I HN 0.154 nan 8.210 nan 0.000 0.431 36 E N 5.897 125.995 120.200 -0.170 0.000 2.165 36 E HA 0.579 4.929 4.350 -0.001 0.000 0.266 36 E C -1.507 174.916 176.600 -0.296 0.000 0.889 36 E CA -0.677 55.610 56.400 -0.189 0.000 0.756 36 E CB 2.676 32.298 29.700 -0.131 0.000 1.131 36 E HN 0.250 nan 8.360 nan 0.000 0.411 37 V N 3.447 123.086 119.914 -0.457 0.000 2.577 37 V HA 0.353 4.473 4.120 -0.001 0.000 0.303 37 V C -0.724 175.080 176.094 -0.484 0.000 1.042 37 V CA -0.922 60.995 62.300 -0.639 0.000 0.872 37 V CB 1.967 32.989 31.823 -1.335 0.000 0.998 37 V HN 0.648 nan 8.190 nan 0.000 0.423 38 D N 3.788 124.017 120.400 -0.284 0.000 2.575 38 D HA 0.636 5.276 4.640 -0.001 0.000 0.236 38 D C -0.672 175.560 176.300 -0.114 0.000 1.075 38 D CA -0.345 53.563 54.000 -0.153 0.000 0.860 38 D CB 2.851 43.595 40.800 -0.093 0.000 1.475 38 D HN 0.299 nan 8.370 nan 0.000 0.474 39 L N 0.998 122.187 121.223 -0.057 0.000 2.325 39 L HA 0.524 4.864 4.340 -0.001 0.000 0.279 39 L C -0.196 176.678 176.870 0.006 0.000 1.054 39 L CA -0.780 54.043 54.840 -0.028 0.000 0.804 39 L CB 1.028 43.064 42.059 -0.038 0.000 1.200 39 L HN 0.093 nan 8.230 nan 0.000 0.436 40 L N 2.770 124.013 121.223 0.034 0.000 2.365 40 L HA 0.529 4.868 4.340 -0.001 0.000 0.273 40 L C -0.392 176.496 176.870 0.030 0.000 1.000 40 L CA -0.667 54.187 54.840 0.025 0.000 0.819 40 L CB 2.151 44.212 42.059 0.004 0.000 1.284 40 L HN 0.552 nan 8.230 nan 0.000 0.418 41 K N 3.358 123.741 120.400 -0.027 0.000 2.293 41 K HA 0.259 4.578 4.320 -0.001 0.000 0.267 41 K C -0.172 176.335 176.600 -0.155 0.000 1.010 41 K CA -0.441 55.732 56.287 -0.191 0.000 0.875 41 K CB 0.575 33.020 32.500 -0.091 0.000 1.106 41 K HN 0.600 nan 8.250 nan 0.000 0.450 42 N N 3.195 121.776 118.700 -0.198 0.000 2.721 42 N HA -0.225 4.515 4.740 -0.001 0.000 0.249 42 N C 0.473 175.947 175.510 -0.059 0.000 1.072 42 N CA 1.512 54.496 53.050 -0.110 0.000 0.710 42 N CB -1.169 37.262 38.487 -0.093 0.000 0.993 42 N HN 1.091 nan 8.380 nan 0.000 0.547 43 G N -0.942 107.829 108.800 -0.047 0.000 2.175 43 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 43 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 43 G C -0.300 174.586 174.900 -0.022 0.000 0.982 43 G CA 0.568 45.652 45.100 -0.026 0.000 0.641 43 G HN 0.749 nan 8.290 nan 0.000 0.527 44 E N -0.061 120.125 120.200 -0.024 0.000 2.288 44 E HA 0.608 4.958 4.350 -0.001 0.000 0.268 44 E C -0.045 176.549 176.600 -0.010 0.000 0.885 44 E CA -1.255 55.135 56.400 -0.016 0.000 0.767 44 E CB 1.806 31.498 29.700 -0.014 0.000 1.220 44 E HN 0.224 nan 8.360 nan 0.000 0.427 45 R N 2.356 122.850 120.500 -0.009 0.000 2.537 45 R HA 0.040 4.380 4.340 -0.001 0.000 0.281 45 R C -0.282 176.023 176.300 0.008 0.000 0.988 45 R CA 0.077 56.174 56.100 -0.005 0.000 1.077 45 R CB 0.145 30.439 30.300 -0.010 0.000 0.932 45 R HN 0.538 nan 8.270 nan 0.000 0.409 46 I N 5.340 125.921 120.570 0.018 0.000 2.396 46 I HA 0.009 4.179 4.170 -0.001 0.000 0.289 46 I C 0.904 177.035 176.117 0.023 0.000 1.056 46 I CA -0.077 61.243 61.300 0.033 0.000 1.365 46 I CB 0.928 38.958 38.000 0.050 0.000 1.407 46 I HN 0.524 nan 8.210 nan 0.000 0.509 47 E N 5.844 126.057 120.200 0.023 0.000 2.585 47 E HA 0.095 4.444 4.350 -0.001 0.000 0.256 47 E C 0.657 177.269 176.600 0.020 0.000 1.383 47 E CA -0.227 56.185 56.400 0.019 0.000 1.029 47 E CB 0.236 29.947 29.700 0.017 0.000 1.044 47 E HN 0.455 nan 8.360 nan 0.000 0.595 48 K N -2.106 118.303 120.400 0.015 0.000 3.610 48 K HA -0.152 4.168 4.320 -0.001 0.000 0.283 48 K C 0.035 176.630 176.600 -0.008 0.000 1.210 48 K CA 0.715 57.008 56.287 0.010 0.000 1.026 48 K CB -1.469 31.043 32.500 0.020 0.000 1.295 48 K HN 0.230 nan 8.250 nan 0.000 0.468 49 V N 2.127 122.040 119.914 -0.002 0.000 2.655 49 V HA 0.028 4.147 4.120 -0.001 0.000 0.300 49 V C 0.780 176.828 176.094 -0.077 0.000 1.044 49 V CA 0.655 62.941 62.300 -0.023 0.000 1.095 49 V CB 1.176 33.026 31.823 0.044 0.000 0.952 49 V HN 0.152 nan 8.190 nan 0.000 0.485 50 E N 2.029 122.053 120.200 -0.293 0.000 2.316 50 E HA 0.733 5.082 4.350 -0.001 0.000 0.258 50 E C -1.106 175.120 176.600 -0.622 0.000 0.952 50 E CA -0.804 55.308 56.400 -0.480 0.000 0.818 50 E CB 2.135 31.431 29.700 -0.673 0.000 1.260 50 E HN 1.005 nan 8.360 nan 0.000 0.416 51 H N -2.601 116.086 119.070 -0.639 0.000 3.037 51 H HA 0.444 5.000 4.556 -0.001 0.000 0.355 51 H C -0.986 174.227 175.328 -0.191 0.000 1.263 51 H CA -1.039 54.663 56.048 -0.577 0.000 1.129 51 H CB 0.770 29.843 29.762 -1.150 0.000 1.861 51 H HN 0.410 nan 8.280 nan 0.000 0.546 52 S N 0.554 116.294 115.700 0.066 0.000 2.608 52 S HA 0.122 4.592 4.470 -0.001 0.000 0.261 52 S C -0.197 174.440 174.600 0.063 0.000 1.314 52 S CA -0.717 57.539 58.200 0.094 0.000 0.992 52 S CB 0.470 63.786 63.200 0.193 0.000 0.935 52 S HN 0.662 nan 8.310 nan 0.000 0.564 53 D N 0.685 121.106 120.400 0.034 0.000 2.443 53 D HA 0.145 4.785 4.640 -0.001 0.000 0.239 53 D C 0.023 176.359 176.300 0.061 0.000 1.136 53 D CA -0.175 53.846 54.000 0.035 0.000 0.879 53 D CB 0.335 41.139 40.800 0.007 0.000 1.195 53 D HN 0.495 nan 8.370 nan 0.000 0.443 54 L N 1.972 123.250 121.223 0.092 0.000 2.477 54 L HA 0.142 4.482 4.340 -0.001 0.000 0.272 54 L C 0.118 176.995 176.870 0.013 0.000 1.157 54 L CA 0.904 55.798 54.840 0.091 0.000 0.889 54 L CB 0.404 42.543 42.059 0.134 0.000 1.158 54 L HN 0.201 nan 8.230 nan 0.000 0.473 55 S N 3.758 119.346 115.700 -0.188 0.000 2.806 55 S HA 0.872 5.342 4.470 -0.001 0.000 0.306 55 S C -1.087 173.283 174.600 -0.385 0.000 1.167 55 S CA -0.436 57.544 58.200 -0.368 0.000 0.847 55 S CB 0.958 63.797 63.200 -0.602 0.000 1.216 55 S HN 0.544 nan 8.310 nan 0.000 0.532 56 F N -0.737 118.965 119.950 -0.414 0.000 2.643 56 F HA 0.849 5.376 4.527 -0.001 0.000 0.314 56 F C -0.233 175.585 175.800 0.030 0.000 1.096 56 F CA -0.873 56.942 58.000 -0.308 0.000 0.953 56 F CB 0.837 39.440 39.000 -0.662 0.000 1.345 56 F HN 0.392 nan 8.300 nan 0.000 0.468 57 S N 0.006 115.875 115.700 0.281 0.000 2.719 57 S HA 0.278 4.747 4.470 -0.001 0.000 0.285 57 S C 0.902 175.495 174.600 -0.012 0.000 1.137 57 S CA -0.388 57.897 58.200 0.141 0.000 1.012 57 S CB 1.339 64.604 63.200 0.108 0.000 1.134 57 S HN 0.804 nan 8.310 nan 0.000 0.544 58 K N 0.827 121.143 120.400 -0.140 0.000 2.217 58 K HA -0.076 4.244 4.320 -0.001 0.000 0.202 58 K C 0.566 176.844 176.600 -0.536 0.000 1.051 58 K CA 1.638 57.728 56.287 -0.328 0.000 0.952 58 K CB -0.382 31.974 32.500 -0.240 0.000 0.736 58 K HN 0.535 nan 8.250 nan 0.000 0.453 59 D N -0.897 119.329 120.400 -0.290 0.000 2.319 59 D HA -0.101 4.539 4.640 -0.001 0.000 0.230 59 D C -0.282 176.005 176.300 -0.021 0.000 1.094 59 D CA -0.151 53.720 54.000 -0.215 0.000 0.856 59 D CB -0.551 40.226 40.800 -0.039 0.000 0.915 59 D HN 0.587 nan 8.370 nan 0.000 0.517 60 W N -0.257 121.074 121.300 0.052 0.000 1.440 60 W HA -0.287 4.373 4.660 -0.001 0.000 0.242 60 W C 0.222 176.627 176.519 -0.190 0.000 0.991 60 W CA 0.411 57.712 57.345 -0.073 0.000 0.407 60 W CB -2.384 26.991 29.460 -0.141 0.000 1.999 60 W HN 0.157 nan 8.180 nan 0.000 1.219 61 S N 0.635 116.411 115.700 0.126 0.000 2.601 61 S HA 0.638 5.108 4.470 -0.001 0.000 0.271 61 S C -0.283 174.239 174.600 -0.130 0.000 1.305 61 S CA -0.703 57.527 58.200 0.050 0.000 1.022 61 S CB 1.050 64.320 63.200 0.117 0.000 0.940 61 S HN 0.055 nan 8.310 nan 0.000 0.525 62 F N 1.402 121.148 119.950 -0.341 0.000 2.370 62 F HA 0.571 5.098 4.527 -0.001 0.000 0.324 62 F C 0.246 175.721 175.800 -0.541 0.000 1.116 62 F CA -0.382 57.278 58.000 -0.566 0.000 1.123 62 F CB 0.804 39.237 39.000 -0.945 0.000 1.238 62 F HN 0.777 nan 8.300 nan 0.000 0.536 63 Y N -0.505 119.763 120.300 -0.053 0.000 2.581 63 Y HA 0.818 5.368 4.550 -0.001 0.000 0.337 63 Y C -2.162 173.902 175.900 0.274 0.000 1.108 63 Y CA -1.765 56.402 58.100 0.112 0.000 1.033 63 Y CB 1.242 39.734 38.460 0.053 0.000 1.318 63 Y HN 0.484 nan 8.280 nan 0.000 0.459 64 L N 3.098 124.623 121.223 0.502 0.000 2.505 64 L HA 0.482 4.822 4.340 -0.001 0.000 0.259 64 L C -1.779 175.396 176.870 0.508 0.000 0.952 64 L CA -0.937 54.167 54.840 0.440 0.000 0.840 64 L CB 2.554 44.865 42.059 0.420 0.000 1.358 64 L HN 0.761 nan 8.230 nan 0.000 0.409 65 L N 2.453 123.956 121.223 0.466 0.000 2.287 65 L HA 0.514 4.854 4.340 -0.001 0.000 0.287 65 L C -1.446 175.624 176.870 0.333 0.000 1.022 65 L CA 0.108 55.234 54.840 0.477 0.000 0.814 65 L CB 0.783 43.089 42.059 0.412 0.000 1.217 65 L HN 0.317 nan 8.230 nan 0.000 0.420 66 Y N 5.843 126.292 120.300 0.249 0.000 2.341 66 Y HA 0.580 5.130 4.550 -0.001 0.000 0.337 66 Y C -0.604 175.370 175.900 0.122 0.000 1.014 66 Y CA -0.163 58.014 58.100 0.129 0.000 1.111 66 Y CB 1.350 39.829 38.460 0.032 0.000 1.194 66 Y HN 0.638 nan 8.280 nan 0.000 0.462 67 Y N -0.291 120.066 120.300 0.096 0.000 2.625 67 Y HA 0.832 5.382 4.550 -0.001 0.000 0.338 67 Y C -1.046 174.876 175.900 0.037 0.000 1.123 67 Y CA -1.280 56.828 58.100 0.013 0.000 1.046 67 Y CB 2.062 40.517 38.460 -0.008 0.000 1.299 67 Y HN 0.462 nan 8.280 nan 0.000 0.464 68 T N 1.281 115.966 114.554 0.217 0.000 3.047 68 T HA 0.276 4.625 4.350 -0.001 0.000 0.340 68 T C -1.733 173.056 174.700 0.148 0.000 1.421 68 T CA -0.644 61.544 62.100 0.147 0.000 1.090 68 T CB 1.262 70.129 68.868 -0.001 0.000 1.292 68 T HN 0.997 nan 8.240 nan 0.000 0.480 69 E N 3.443 123.719 120.200 0.126 0.000 2.392 69 E HA 0.531 4.881 4.350 -0.001 0.000 0.264 69 E C -0.766 175.859 176.600 0.042 0.000 1.024 69 E CA -0.098 56.220 56.400 -0.138 0.000 0.903 69 E CB 0.206 29.762 29.700 -0.240 0.000 0.963 69 E HN 0.488 nan 8.360 nan 0.000 0.432 70 F N 0.601 120.351 119.950 -0.334 0.000 2.719 70 F HA 0.471 4.998 4.527 0.001 0.000 0.309 70 F C -1.408 174.251 175.800 -0.235 0.000 1.138 70 F CA -1.143 56.700 58.000 -0.262 0.000 0.943 70 F CB 1.258 40.019 39.000 -0.398 0.000 1.304 70 F HN 0.277 nan 8.300 nan 0.000 0.445 71 T N 3.813 118.142 114.554 -0.374 0.000 2.788 71 T HA 0.652 5.001 4.350 -0.001 0.000 0.296 71 T C -2.825 171.691 174.700 -0.306 0.000 1.009 71 T CA -1.780 60.068 62.100 -0.419 0.000 0.949 71 T CB 0.517 69.284 68.868 -0.168 0.000 0.946 71 T HN 0.526 nan 8.240 nan 0.000 0.453 72 P HA 0.310 nan 4.420 nan 0.000 0.269 72 P C -0.847 176.535 177.300 0.136 0.000 1.209 72 P CA -0.093 63.037 63.100 0.051 0.000 0.776 72 P CB 0.538 32.332 31.700 0.157 0.000 0.876 73 T N -1.731 112.968 114.554 0.243 0.000 3.032 73 T HA 0.341 4.690 4.350 -0.001 0.000 0.312 73 T C -0.505 174.288 174.700 0.155 0.000 1.078 73 T CA -0.951 61.238 62.100 0.149 0.000 1.028 73 T CB 1.162 70.099 68.868 0.115 0.000 1.091 73 T HN 0.107 nan 8.240 nan 0.000 0.457 74 E N 1.657 121.918 120.200 0.102 0.000 2.529 74 E HA 0.159 4.509 4.350 -0.001 0.000 0.259 74 E C 0.414 177.055 176.600 0.069 0.000 0.966 74 E CA 0.797 57.244 56.400 0.078 0.000 0.937 74 E CB 0.225 29.953 29.700 0.047 0.000 0.923 74 E HN 0.830 nan 8.360 nan 0.000 0.468 75 K N 1.290 121.728 120.400 0.064 0.000 3.477 75 K HA -0.127 4.193 4.320 -0.001 0.000 0.270 75 K C -0.988 175.629 176.600 0.028 0.000 1.295 75 K CA 0.894 57.204 56.287 0.039 0.000 0.941 75 K CB -0.871 31.644 32.500 0.026 0.000 1.419 75 K HN 0.499 nan 8.250 nan 0.000 0.509 76 D N 1.667 122.092 120.400 0.041 0.000 2.198 76 D HA 0.113 4.752 4.640 -0.001 0.000 0.245 76 D C -0.367 175.912 176.300 -0.035 0.000 1.079 76 D CA -0.248 53.727 54.000 -0.041 0.000 0.854 76 D CB 1.341 42.077 40.800 -0.107 0.000 1.148 76 D HN 0.135 nan 8.370 nan 0.000 0.456 77 E N 2.023 122.173 120.200 -0.084 0.000 2.290 77 E HA 0.128 4.477 4.350 -0.001 0.000 0.277 77 E C -1.025 175.484 176.600 -0.151 0.000 1.035 77 E CA -0.369 56.019 56.400 -0.021 0.000 0.873 77 E CB 0.449 30.146 29.700 -0.005 0.000 1.029 77 E HN 0.328 nan 8.360 nan 0.000 0.419 78 Y N 2.053 122.498 120.300 0.241 0.000 2.377 78 Y HA 0.631 5.180 4.550 -0.001 0.000 0.339 78 Y C 0.255 176.251 175.900 0.160 0.000 1.011 78 Y CA -0.404 57.801 58.100 0.176 0.000 1.093 78 Y CB 2.206 40.763 38.460 0.161 0.000 1.201 78 Y HN 0.626 nan 8.280 nan 0.000 0.455 79 A N 1.133 124.087 122.820 0.224 0.000 2.594 79 A HA 0.684 5.003 4.320 -0.001 0.000 0.291 79 A C -1.810 175.813 177.584 0.064 0.000 1.105 79 A CA -0.717 51.402 52.037 0.135 0.000 0.694 79 A CB 1.190 20.240 19.000 0.083 0.000 1.291 79 A HN 0.783 nan 8.150 nan 0.000 0.410 80 c N 0.954 119.579 118.600 0.041 0.000 2.301 80 c HA 0.765 5.335 4.570 -0.001 0.000 0.323 80 c C 0.105 174.173 174.090 -0.037 0.000 1.265 80 c CA -0.443 55.877 56.329 -0.015 0.000 1.503 80 c CB -0.089 42.417 42.510 -0.008 0.000 2.195 80 c HN 0.840 nan 8.230 nan 0.000 0.477 81 R N 4.622 125.079 120.500 -0.073 0.000 2.255 81 R HA 0.742 5.081 4.340 -0.001 0.000 0.326 81 R C -1.460 174.762 176.300 -0.130 0.000 0.986 81 R CA -0.247 55.806 56.100 -0.079 0.000 0.847 81 R CB 1.062 31.322 30.300 -0.066 0.000 1.111 81 R HN 0.642 nan 8.270 nan 0.000 0.452 82 V N 4.497 124.341 119.914 -0.117 0.000 2.588 82 V HA 0.373 4.492 4.120 -0.001 0.000 0.304 82 V C -0.680 175.348 176.094 -0.110 0.000 1.042 82 V CA -0.953 61.254 62.300 -0.154 0.000 0.877 82 V CB 1.850 33.574 31.823 -0.166 0.000 0.996 82 V HN 0.752 nan 8.190 nan 0.000 0.425 83 N N 2.330 120.962 118.700 -0.113 0.000 2.292 83 N HA 0.591 5.331 4.740 -0.001 0.000 0.303 83 N C -1.283 174.219 175.510 -0.013 0.000 1.140 83 N CA -0.444 52.571 53.050 -0.059 0.000 0.788 83 N CB 1.861 40.311 38.487 -0.061 0.000 1.361 83 N HN 0.890 nan 8.380 nan 0.000 0.489 84 H N 1.298 120.301 119.070 -0.112 0.000 3.060 84 H HA 0.137 4.693 4.556 -0.001 0.000 0.330 84 H C -0.168 175.131 175.328 -0.047 0.000 1.305 84 H CA -0.479 55.510 56.048 -0.099 0.000 1.209 84 H CB 1.505 31.196 29.762 -0.119 0.000 1.913 84 H HN 0.286 nan 8.280 nan 0.000 0.534 85 V N 3.088 122.781 119.914 -0.367 0.000 2.688 85 V HA -0.213 3.907 4.120 -0.001 0.000 0.256 85 V C 2.047 178.124 176.094 -0.027 0.000 1.084 85 V CA 2.924 65.112 62.300 -0.188 0.000 1.103 85 V CB -0.568 31.115 31.823 -0.233 0.000 0.688 85 V HN 0.873 nan 8.190 nan 0.000 0.480 86 T N -2.479 112.150 114.554 0.125 0.000 3.113 86 T HA 0.175 4.525 4.350 -0.001 0.000 0.256 86 T C 0.537 175.297 174.700 0.100 0.000 1.131 86 T CA 0.180 62.377 62.100 0.162 0.000 1.074 86 T CB -0.249 68.779 68.868 0.266 0.000 0.944 86 T HN 0.341 nan 8.240 nan 0.000 0.516 87 L N 1.597 122.868 121.223 0.080 0.000 2.296 87 L HA 0.415 4.754 4.340 -0.001 0.000 0.286 87 L C 1.140 178.021 176.870 0.018 0.000 1.023 87 L CA -0.755 54.111 54.840 0.043 0.000 0.812 87 L CB 1.897 43.978 42.059 0.037 0.000 1.223 87 L HN 0.057 nan 8.230 nan 0.000 0.421 88 S N 1.322 117.030 115.700 0.013 0.000 2.345 88 S HA -0.074 4.396 4.470 -0.001 0.000 0.220 88 S C 0.569 175.168 174.600 -0.002 0.000 1.031 88 S CA 1.042 59.245 58.200 0.004 0.000 0.996 88 S CB -0.028 63.176 63.200 0.005 0.000 0.882 88 S HN 0.627 nan 8.310 nan 0.000 0.445 89 Q N 0.256 120.055 119.800 -0.002 0.000 2.378 89 Q HA 0.452 4.792 4.340 -0.001 0.000 0.276 89 Q C -2.859 173.134 176.000 -0.011 0.000 1.083 89 Q CA -2.533 53.266 55.803 -0.008 0.000 0.856 89 Q CB 0.688 29.422 28.738 -0.007 0.000 1.383 89 Q HN 0.052 nan 8.270 nan 0.000 0.458 90 P HA -0.009 nan 4.420 nan 0.000 0.267 90 P C -1.118 176.168 177.300 -0.022 0.000 1.200 90 P CA 0.227 63.310 63.100 -0.028 0.000 0.772 90 P CB 0.492 32.172 31.700 -0.035 0.000 0.855 91 K N 2.360 122.743 120.400 -0.029 0.000 2.183 91 K HA 0.461 4.781 4.320 -0.001 0.000 0.274 91 K C -0.379 176.208 176.600 -0.021 0.000 1.009 91 K CA -0.513 55.761 56.287 -0.020 0.000 0.888 91 K CB 0.587 33.074 32.500 -0.022 0.000 1.078 91 K HN 0.408 nan 8.250 nan 0.000 0.459 92 I N 3.613 124.179 120.570 -0.006 0.000 2.355 92 I HA 0.224 4.393 4.170 -0.001 0.000 0.288 92 I C -0.754 175.378 176.117 0.024 0.000 0.999 92 I CA -0.969 60.334 61.300 0.004 0.000 1.163 92 I CB 1.789 39.792 38.000 0.007 0.000 1.316 92 I HN 0.147 nan 8.210 nan 0.000 0.454 93 V N 6.725 126.662 119.914 0.039 0.000 2.409 93 V HA 0.355 4.474 4.120 -0.001 0.000 0.291 93 V C 0.022 176.179 176.094 0.105 0.000 1.020 93 V CA -0.930 61.410 62.300 0.067 0.000 0.848 93 V CB 1.647 33.515 31.823 0.075 0.000 0.990 93 V HN 0.608 nan 8.190 nan 0.000 0.430 94 K N 3.205 123.675 120.400 0.115 0.000 2.205 94 K HA 0.235 4.554 4.320 -0.001 0.000 0.279 94 K C -0.613 176.129 176.600 0.237 0.000 1.027 94 K CA -0.591 55.792 56.287 0.160 0.000 0.932 94 K CB 1.439 34.006 32.500 0.111 0.000 1.032 94 K HN 0.675 nan 8.250 nan 0.000 0.466 95 W N 4.683 126.047 121.300 0.107 0.000 2.381 95 W HA -0.019 4.640 4.660 -0.002 0.000 0.321 95 W C -0.368 176.228 176.519 0.128 0.000 1.407 95 W CA 0.077 57.497 57.345 0.125 0.000 1.274 95 W CB 0.164 29.715 29.460 0.152 0.000 1.310 95 W HN 0.432 nan 8.180 nan 0.000 0.551 96 D N 5.684 125.944 120.400 -0.234 0.000 2.381 96 D HA 0.200 4.839 4.640 -0.001 0.000 0.235 96 D C 1.154 177.074 176.300 -0.634 0.000 1.068 96 D CA -0.390 53.386 54.000 -0.374 0.000 0.832 96 D CB 1.044 41.770 40.800 -0.123 0.000 1.101 96 D HN 0.561 nan 8.370 nan 0.000 0.515 97 R N 1.969 121.914 120.500 -0.925 0.000 2.154 97 R HA -0.151 4.189 4.340 -0.001 0.000 0.248 97 R C 0.495 176.695 176.300 -0.168 0.000 1.155 97 R CA 1.427 57.156 56.100 -0.619 0.000 0.979 97 R CB 0.121 30.136 30.300 -0.474 0.000 0.869 97 R HN 0.448 nan 8.270 nan 0.000 0.452 98 D N -0.641 119.673 120.400 -0.144 0.000 2.336 98 D HA 0.083 4.723 4.640 -0.001 0.000 0.229 98 D C 0.587 176.885 176.300 -0.003 0.000 1.061 98 D CA 0.816 54.788 54.000 -0.047 0.000 0.875 98 D CB 0.300 41.070 40.800 -0.051 0.000 0.904 98 D HN 0.227 nan 8.370 nan 0.000 0.525 99 M N 0.000 119.613 119.600 0.022 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.337 55.300 0.062 0.000 0.988 99 M CB 0.000 32.629 32.600 0.048 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411