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 3i1z_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.195 176.300 -0.174 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 R N 2.035 122.408 120.500 -0.211 0.000 2.782 2 R HA 0.666 5.006 4.340 -0.001 0.000 0.258 2 R C -0.840 175.103 176.300 -0.596 0.000 1.055 2 R CA -0.924 54.955 56.100 -0.368 0.000 1.065 2 R CB 1.434 31.506 30.300 -0.380 0.000 1.172 2 R HN 0.628 nan 8.270 nan 0.000 0.510 3 H N 0.468 119.267 119.070 -0.451 0.000 2.533 3 H HA 0.322 4.878 4.556 -0.000 0.000 0.343 3 H C -0.922 174.069 175.328 -0.562 0.000 1.160 3 H CA -0.309 55.547 56.048 -0.319 0.000 1.218 3 H CB 1.443 31.147 29.762 -0.098 0.000 1.566 3 H HN 0.426 nan 8.280 nan 0.000 0.522 4 Y N -0.135 120.254 120.300 0.148 0.000 2.457 4 Y HA 0.128 4.677 4.550 -0.001 0.000 0.343 4 Y C 0.171 176.130 175.900 0.097 0.000 0.994 4 Y CA -0.838 57.315 58.100 0.088 0.000 1.031 4 Y CB 1.957 40.438 38.460 0.035 0.000 1.246 4 Y HN 0.591 nan 8.280 nan 0.000 0.449 5 E N 3.724 124.063 120.200 0.232 0.000 1.993 5 E HA 0.474 4.823 4.350 -0.001 0.000 0.271 5 E C -1.269 175.422 176.600 0.152 0.000 1.008 5 E CA -0.184 56.318 56.400 0.170 0.000 0.814 5 E CB 0.305 30.086 29.700 0.134 0.000 1.098 5 E HN 0.523 nan 8.360 nan 0.000 0.407 6 I N 3.616 124.272 120.570 0.144 0.000 2.385 6 I HA 0.288 4.458 4.170 -0.001 0.000 0.294 6 I C -0.315 175.851 176.117 0.082 0.000 0.988 6 I CA -0.810 60.577 61.300 0.144 0.000 1.265 6 I CB 1.893 39.997 38.000 0.174 0.000 1.388 6 I HN 0.254 nan 8.210 nan 0.000 0.480 7 V N 7.937 127.892 119.914 0.070 0.000 2.811 7 V HA 0.293 4.413 4.120 -0.001 0.000 0.266 7 V C -0.774 175.218 176.094 -0.169 0.000 0.872 7 V CA -0.499 61.706 62.300 -0.158 0.000 0.992 7 V CB 0.043 31.742 31.823 -0.206 0.000 1.016 7 V HN 0.526 nan 8.190 nan 0.000 0.496 8 F N 4.245 124.100 119.950 -0.158 0.000 2.443 8 F HA 0.767 5.294 4.527 -0.000 0.000 0.353 8 F C 0.058 175.649 175.800 -0.347 0.000 1.101 8 F CA -0.790 57.015 58.000 -0.325 0.000 1.226 8 F CB 0.787 39.368 39.000 -0.698 0.000 1.140 8 F HN 0.397 nan 8.300 nan 0.000 0.557 9 M N 3.792 123.185 119.600 -0.345 0.000 2.294 9 M HA 0.766 5.245 4.480 -0.001 0.000 0.335 9 M C -1.794 174.400 176.300 -0.177 0.000 1.079 9 M CA -0.876 54.146 55.300 -0.464 0.000 0.982 9 M CB 1.713 33.793 32.600 -0.867 0.000 1.651 9 M HN 0.455 nan 8.290 nan 0.000 0.437 10 V N 1.992 121.876 119.914 -0.051 0.000 2.612 10 V HA 0.279 4.399 4.120 -0.001 0.000 0.301 10 V C 0.179 176.333 176.094 0.100 0.000 1.046 10 V CA -0.652 61.684 62.300 0.060 0.000 0.946 10 V CB 1.503 33.393 31.823 0.112 0.000 1.003 10 V HN 0.906 nan 8.190 nan 0.000 0.459 11 H N 6.420 125.485 119.070 -0.008 0.000 2.886 11 H HA 0.075 4.631 4.556 -0.001 0.000 0.329 11 H C -1.446 173.895 175.328 0.022 0.000 1.044 11 H CA -1.421 54.625 56.048 -0.004 0.000 1.456 11 H CB 1.715 31.467 29.762 -0.018 0.000 1.464 11 H HN 0.411 nan 8.280 nan 0.000 0.573 12 P HA -0.215 nan 4.420 nan 0.000 0.217 12 P C 0.940 178.047 177.300 -0.322 0.000 1.148 12 P CA 1.112 64.112 63.100 -0.168 0.000 0.828 12 P CB 0.369 32.014 31.700 -0.093 0.000 0.783 13 D N -0.576 119.374 120.400 -0.751 0.000 2.123 13 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 13 D C 1.648 177.812 176.300 -0.226 0.000 0.992 13 D CA 1.171 54.890 54.000 -0.468 0.000 0.833 13 D CB -0.176 40.315 40.800 -0.514 0.000 0.954 13 D HN 0.173 nan 8.370 nan 0.000 0.455 14 Q N 0.261 119.949 119.800 -0.187 0.000 2.225 14 Q HA 0.076 4.415 4.340 -0.001 0.000 0.259 14 Q C 0.244 176.207 176.000 -0.062 0.000 0.872 14 Q CA -0.066 55.697 55.803 -0.068 0.000 1.042 14 Q CB 0.421 29.157 28.738 -0.003 0.000 1.142 14 Q HN -0.084 nan 8.270 nan 0.000 0.463 15 S N 0.247 115.899 115.700 -0.080 0.000 2.871 15 S HA 0.035 4.505 4.470 -0.001 0.000 0.254 15 S C 0.404 174.925 174.600 -0.131 0.000 1.088 15 S CA 0.102 58.251 58.200 -0.086 0.000 1.166 15 S CB 0.130 63.338 63.200 0.013 0.000 0.826 15 S HN 0.275 nan 8.310 nan 0.000 0.471 16 E N -0.220 119.922 120.200 -0.096 0.000 2.421 16 E HA 0.207 4.557 4.350 -0.001 0.000 0.209 16 E C 1.463 178.017 176.600 -0.077 0.000 0.871 16 E CA 0.014 56.366 56.400 -0.080 0.000 1.064 16 E CB -0.168 29.502 29.700 -0.049 0.000 1.075 16 E HN 0.182 nan 8.360 nan 0.000 0.513 17 Q N 1.021 120.780 119.800 -0.068 0.000 2.415 17 Q HA 0.084 4.424 4.340 -0.001 0.000 0.206 17 Q C 1.401 177.360 176.000 -0.068 0.000 0.946 17 Q CA 0.116 55.883 55.803 -0.061 0.000 0.951 17 Q CB 0.141 28.850 28.738 -0.049 0.000 1.026 17 Q HN 0.164 nan 8.270 nan 0.000 0.510 18 V N 2.200 122.057 119.914 -0.095 0.000 2.214 18 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 18 V C -0.537 175.540 176.094 -0.028 0.000 1.051 18 V CA 2.445 64.694 62.300 -0.084 0.000 1.003 18 V CB -1.822 29.809 31.823 -0.320 0.000 0.635 18 V HN 0.325 nan 8.190 nan 0.000 0.447 19 P HA -0.160 nan 4.420 nan 0.000 0.215 19 P C 1.784 179.066 177.300 -0.031 0.000 1.153 19 P CA 2.267 65.363 63.100 -0.007 0.000 0.853 19 P CB -0.409 31.288 31.700 -0.006 0.000 0.788 20 G N 0.206 108.973 108.800 -0.056 0.000 2.469 20 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.219 20 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.219 20 G C 1.704 176.513 174.900 -0.152 0.000 1.150 20 G CA 1.279 46.330 45.100 -0.082 0.000 0.763 20 G HN 0.201 nan 8.290 nan 0.000 0.561 21 M N -0.374 119.112 119.600 -0.191 0.000 2.149 21 M HA -0.057 4.423 4.480 -0.001 0.000 0.261 21 M C 2.449 178.460 176.300 -0.481 0.000 1.064 21 M CA 0.972 56.007 55.300 -0.442 0.000 1.102 21 M CB -0.328 32.085 32.600 -0.311 0.000 1.369 21 M HN 0.201 nan 8.290 nan 0.000 0.408 22 I N 0.472 120.969 120.570 -0.122 0.000 2.118 22 I HA -0.296 3.873 4.170 -0.001 0.000 0.241 22 I C 2.472 178.571 176.117 -0.030 0.000 1.070 22 I CA 1.787 63.099 61.300 0.019 0.000 1.327 22 I CB -0.646 37.401 38.000 0.078 0.000 1.034 22 I HN 0.269 nan 8.210 nan 0.000 0.405 23 E N 0.754 120.918 120.200 -0.060 0.000 2.070 23 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 23 E C 2.273 178.832 176.600 -0.067 0.000 1.004 23 E CA 1.624 57.997 56.400 -0.045 0.000 0.805 23 E CB -0.115 29.558 29.700 -0.045 0.000 0.744 23 E HN 0.231 nan 8.360 nan 0.000 0.451 24 R N -0.568 119.834 120.500 -0.163 0.000 2.088 24 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 24 R C 2.568 178.847 176.300 -0.036 0.000 1.136 24 R CA 2.207 58.211 56.100 -0.161 0.000 0.926 24 R CB -1.174 28.937 30.300 -0.316 0.000 0.837 24 R HN 0.423 nan 8.270 nan 0.000 0.429 25 Y N 0.208 120.506 120.300 -0.004 0.000 2.165 25 Y HA -0.258 4.291 4.550 -0.001 0.000 0.286 25 Y C 2.642 178.542 175.900 0.001 0.000 1.155 25 Y CA 1.138 59.234 58.100 -0.007 0.000 1.164 25 Y CB -0.595 37.876 38.460 0.020 0.000 0.978 25 Y HN 0.322 nan 8.280 nan 0.000 0.513 26 T N -2.034 112.614 114.554 0.156 0.000 2.821 26 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 26 T C 2.000 176.731 174.700 0.050 0.000 1.046 26 T CA 0.819 62.974 62.100 0.092 0.000 1.139 26 T CB -0.564 68.348 68.868 0.073 0.000 0.871 26 T HN 0.332 nan 8.240 nan 0.000 0.454 27 A N 1.528 124.369 122.820 0.035 0.000 2.067 27 A HA 0.421 4.741 4.320 -0.001 0.000 0.219 27 A C 2.656 180.250 177.584 0.016 0.000 1.158 27 A CA 1.484 53.531 52.037 0.016 0.000 0.661 27 A CB -1.139 17.861 19.000 -0.000 0.000 0.801 27 A HN 0.702 nan 8.150 nan 0.000 0.452 28 A N 0.189 123.028 122.820 0.032 0.000 1.832 28 A HA 0.044 4.364 4.320 -0.001 0.000 0.214 28 A C 1.925 179.512 177.584 0.005 0.000 1.204 28 A CA 1.500 53.547 52.037 0.017 0.000 0.606 28 A CB -0.684 18.333 19.000 0.028 0.000 0.849 28 A HN 0.351 nan 8.150 nan 0.000 0.445 29 I N 0.887 121.464 120.570 0.012 0.000 2.118 29 I HA -0.259 3.910 4.170 -0.001 0.000 0.241 29 I C 2.766 178.880 176.117 -0.004 0.000 1.070 29 I CA 2.304 63.604 61.300 0.000 0.000 1.327 29 I CB -0.826 37.178 38.000 0.007 0.000 1.034 29 I HN 0.535 nan 8.210 nan 0.000 0.405 30 T N -1.890 112.665 114.554 0.002 0.000 3.077 30 T HA -0.039 4.311 4.350 -0.001 0.000 0.269 30 T C 1.865 176.565 174.700 -0.001 0.000 1.146 30 T CA 0.963 63.062 62.100 -0.001 0.000 1.091 30 T CB -0.969 67.901 68.868 0.004 0.000 0.892 30 T HN 0.427 nan 8.240 nan 0.000 0.533 31 G N 1.091 109.890 108.800 -0.002 0.000 2.437 31 G HA2 0.301 4.261 3.960 -0.001 0.000 0.212 31 G HA3 0.301 4.261 3.960 -0.001 0.000 0.212 31 G C 1.634 176.530 174.900 -0.008 0.000 1.174 31 G CA 0.161 45.258 45.100 -0.005 0.000 0.811 31 G HN 0.677 nan 8.290 nan 0.000 0.537 32 A N 0.214 123.028 122.820 -0.011 0.000 2.258 32 A HA 0.313 4.633 4.320 -0.001 0.000 0.206 32 A C 0.794 178.373 177.584 -0.009 0.000 1.222 32 A CA 0.917 52.946 52.037 -0.012 0.000 0.822 32 A CB -0.593 18.397 19.000 -0.017 0.000 0.804 32 A HN 0.512 nan 8.150 nan 0.000 0.483 33 E N -1.869 118.327 120.200 -0.007 0.000 2.416 33 E HA -0.177 4.173 4.350 -0.001 0.000 0.249 33 E C 0.661 177.257 176.600 -0.006 0.000 1.124 33 E CA 0.225 56.623 56.400 -0.004 0.000 0.732 33 E CB -1.893 27.807 29.700 -0.001 0.000 1.286 33 E HN 0.752 nan 8.360 nan 0.000 0.394 34 G N 0.849 109.641 108.800 -0.013 0.000 2.671 34 G HA2 0.711 4.671 3.960 -0.001 0.000 0.275 34 G HA3 0.711 4.671 3.960 -0.001 0.000 0.275 34 G C -0.467 174.409 174.900 -0.039 0.000 1.368 34 G CA -0.396 44.689 45.100 -0.025 0.000 1.044 34 G HN 0.088 nan 8.290 nan 0.000 0.543 35 K N -0.726 119.621 120.400 -0.088 0.000 2.579 35 K HA 0.314 4.634 4.320 -0.001 0.000 0.257 35 K C -0.605 175.793 176.600 -0.337 0.000 0.950 35 K CA -0.741 55.457 56.287 -0.149 0.000 0.862 35 K CB 1.413 33.847 32.500 -0.110 0.000 1.317 35 K HN 0.740 nan 8.250 nan 0.000 0.436 36 I N -0.164 120.274 120.570 -0.219 0.000 2.779 36 I HA 0.229 4.398 4.170 -0.001 0.000 0.285 36 I C -0.438 175.499 176.117 -0.301 0.000 1.134 36 I CA -0.109 61.075 61.300 -0.194 0.000 1.398 36 I CB 0.505 38.497 38.000 -0.013 0.000 1.404 36 I HN 0.781 nan 8.210 nan 0.000 0.587 37 H N 3.084 122.225 119.070 0.119 0.000 2.767 37 H HA 0.457 5.013 4.556 -0.001 0.000 0.260 37 H C -0.441 174.947 175.328 0.100 0.000 1.172 37 H CA -0.530 55.581 56.048 0.105 0.000 1.048 37 H CB 0.559 30.388 29.762 0.112 0.000 1.697 37 H HN 0.623 nan 8.280 nan 0.000 0.606 38 R N 1.013 121.619 120.500 0.177 0.000 2.825 38 R HA 0.390 4.729 4.340 -0.001 0.000 0.274 38 R C -2.638 173.750 176.300 0.146 0.000 1.026 38 R CA -0.775 55.422 56.100 0.162 0.000 0.867 38 R CB 0.972 31.378 30.300 0.176 0.000 1.268 38 R HN 0.045 nan 8.270 nan 0.000 0.491 39 L N 2.983 124.298 121.223 0.153 0.000 3.630 39 L HA 0.280 4.619 4.340 -0.001 0.000 0.241 39 L C -1.603 175.373 176.870 0.177 0.000 0.991 39 L CA 0.072 55.002 54.840 0.150 0.000 1.324 39 L CB 1.511 43.650 42.059 0.134 0.000 1.874 39 L HN 0.897 nan 8.230 nan 0.000 0.683 40 E N 2.244 122.586 120.200 0.236 0.000 2.114 40 E HA 0.209 4.559 4.350 -0.001 0.000 0.266 40 E C -0.698 176.144 176.600 0.402 0.000 0.896 40 E CA -0.629 55.991 56.400 0.367 0.000 0.750 40 E CB 2.093 32.148 29.700 0.592 0.000 1.121 40 E HN 0.289 nan 8.360 nan 0.000 0.413 41 D N 3.605 124.191 120.400 0.311 0.000 2.470 41 D HA -0.007 4.633 4.640 -0.001 0.000 0.226 41 D C -0.063 176.458 176.300 0.369 0.000 1.196 41 D CA -0.445 53.721 54.000 0.277 0.000 0.979 41 D CB 0.115 41.058 40.800 0.238 0.000 1.059 41 D HN 0.474 nan 8.370 nan 0.000 0.515 42 W N 3.538 124.839 121.300 0.002 0.000 2.874 42 W HA 0.195 4.854 4.660 -0.000 0.000 0.242 42 W C 1.670 178.077 176.519 -0.186 0.000 1.285 42 W CA 0.050 57.350 57.345 -0.075 0.000 1.379 42 W CB -1.320 28.093 29.460 -0.079 0.000 1.137 42 W HN 0.513 nan 8.180 nan 0.000 0.683 43 G N 1.047 109.785 108.800 -0.104 0.000 2.668 43 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.266 43 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.266 43 G C 0.018 174.485 174.900 -0.721 0.000 1.328 43 G CA -0.496 44.205 45.100 -0.666 0.000 0.911 43 G HN 0.270 nan 8.290 nan 0.000 0.567 44 R N 0.490 120.682 120.500 -0.514 0.000 2.291 44 R HA 0.346 4.686 4.340 -0.001 0.000 0.333 44 R C 0.968 177.244 176.300 -0.041 0.000 1.082 44 R CA -0.112 55.898 56.100 -0.150 0.000 0.948 44 R CB 0.624 30.924 30.300 -0.000 0.000 1.009 44 R HN 0.579 nan 8.270 nan 0.000 0.460 45 R N 2.389 122.908 120.500 0.033 0.000 2.604 45 R HA 0.115 4.455 4.340 -0.001 0.000 0.287 45 R C -0.542 175.780 176.300 0.037 0.000 0.970 45 R CA -0.839 55.235 56.100 -0.044 0.000 0.946 45 R CB 1.316 31.447 30.300 -0.281 0.000 1.127 45 R HN 0.432 nan 8.270 nan 0.000 0.473 46 Q N 2.889 122.685 119.800 -0.007 0.000 2.395 46 Q HA 0.121 4.460 4.340 -0.001 0.000 0.271 46 Q C -1.065 174.950 176.000 0.025 0.000 1.026 46 Q CA 0.329 56.143 55.803 0.019 0.000 0.900 46 Q CB 0.728 29.455 28.738 -0.019 0.000 1.266 46 Q HN 0.564 nan 8.270 nan 0.000 0.430 47 L N 2.802 124.048 121.223 0.039 0.000 2.399 47 L HA 0.480 4.820 4.340 -0.001 0.000 0.265 47 L C 0.781 177.614 176.870 -0.062 0.000 1.089 47 L CA -0.241 54.591 54.840 -0.015 0.000 0.802 47 L CB 1.209 43.233 42.059 -0.058 0.000 1.180 47 L HN 0.970 nan 8.230 nan 0.000 0.454 48 A N 2.098 124.858 122.820 -0.101 0.000 2.067 48 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 48 A C 0.092 177.746 177.584 0.117 0.000 1.156 48 A CA 0.953 53.002 52.037 0.021 0.000 0.683 48 A CB -0.115 18.963 19.000 0.129 0.000 0.808 48 A HN 0.679 nan 8.150 nan 0.000 0.455 49 Y N -4.820 115.520 120.300 0.067 0.000 2.552 49 Y HA 0.630 5.179 4.550 -0.001 0.000 0.337 49 Y C -3.386 172.579 175.900 0.110 0.000 1.094 49 Y CA -3.555 54.587 58.100 0.069 0.000 1.028 49 Y CB 0.262 38.755 38.460 0.055 0.000 1.321 49 Y HN -0.174 nan 8.280 nan 0.000 0.456 50 P HA 0.185 nan 4.420 nan 0.000 0.264 50 P C -0.466 176.968 177.300 0.222 0.000 1.537 50 P CA 0.496 63.737 63.100 0.235 0.000 1.189 50 P CB 0.071 31.925 31.700 0.257 0.000 1.687 51 I N 2.040 122.698 120.570 0.147 0.000 2.396 51 I HA 0.171 4.340 4.170 -0.001 0.000 0.292 51 I C 1.014 177.167 176.117 0.060 0.000 0.999 51 I CA -0.250 61.162 61.300 0.188 0.000 1.310 51 I CB 0.503 38.628 38.000 0.208 0.000 1.404 51 I HN 0.321 nan 8.210 nan 0.000 0.496 52 N N 4.631 123.359 118.700 0.046 0.000 2.708 52 N HA -0.255 4.485 4.740 -0.001 0.000 0.251 52 N C -0.368 175.113 175.510 -0.048 0.000 1.123 52 N CA 1.538 54.576 53.050 -0.020 0.000 0.739 52 N CB -0.664 37.786 38.487 -0.062 0.000 1.113 52 N HN 0.782 nan 8.380 nan 0.000 0.561 53 K N -0.576 119.817 120.400 -0.013 0.000 7.082 53 K HA -0.121 4.199 4.320 -0.001 0.000 0.594 53 K C -0.333 176.225 176.600 -0.071 0.000 2.575 53 K CA 0.662 56.928 56.287 -0.034 0.000 2.012 53 K CB -0.576 31.896 32.500 -0.047 0.000 2.349 53 K HN 0.550 nan 8.250 nan 0.000 0.193 54 L N 2.965 124.106 121.223 -0.137 0.000 0.651 54 L HA -0.195 4.145 4.340 -0.001 0.000 0.358 54 L C -0.500 176.234 176.870 -0.226 0.000 1.004 54 L CA 1.513 56.181 54.840 -0.287 0.000 1.222 54 L CB -0.294 41.689 42.059 -0.126 0.000 0.111 54 L HN 1.003 nan 8.230 nan 0.000 0.117 55 H N 5.653 124.746 119.070 0.039 0.000 2.559 55 H HA 0.680 5.235 4.556 -0.000 0.000 0.343 55 H C -0.147 175.207 175.328 0.043 0.000 1.209 55 H CA -0.398 55.664 56.048 0.024 0.000 1.287 55 H CB 1.090 30.859 29.762 0.013 0.000 1.650 55 H HN 0.490 nan 8.280 nan 0.000 0.567 56 K N -0.386 120.127 120.400 0.189 0.000 5.768 56 K HA 0.064 4.383 4.320 -0.001 0.000 0.816 56 K C -1.485 175.199 176.600 0.140 0.000 2.295 56 K CA 0.563 56.941 56.287 0.151 0.000 1.687 56 K CB -0.861 31.718 32.500 0.131 0.000 2.715 56 K HN 0.998 nan 8.250 nan 0.000 0.182 57 A N 2.823 125.749 122.820 0.177 0.000 2.587 57 A HA 0.538 4.858 4.320 -0.001 0.000 0.293 57 A C -1.556 176.151 177.584 0.204 0.000 1.087 57 A CA -0.678 51.442 52.037 0.139 0.000 0.692 57 A CB 1.287 20.299 19.000 0.020 0.000 1.291 57 A HN 0.688 nan 8.150 nan 0.000 0.407 58 H N 0.915 120.026 119.070 0.068 0.000 3.004 58 H HA 0.475 5.031 4.556 -0.000 0.000 0.267 58 H C -0.876 174.448 175.328 -0.006 0.000 1.165 58 H CA 0.574 56.675 56.048 0.090 0.000 1.450 58 H CB -0.149 29.639 29.762 0.044 0.000 1.488 58 H HN 0.540 nan 8.280 nan 0.000 0.478 59 Y N 2.914 123.161 120.300 -0.089 0.000 2.299 59 Y HA 0.307 4.857 4.550 -0.000 0.000 0.335 59 Y C 0.071 175.736 175.900 -0.392 0.000 1.287 59 Y CA -0.348 57.599 58.100 -0.255 0.000 1.424 59 Y CB 0.895 39.236 38.460 -0.199 0.000 1.326 59 Y HN 0.285 nan 8.280 nan 0.000 0.567 60 V N 3.210 122.731 119.914 -0.654 0.000 2.711 60 V HA 0.255 4.375 4.120 -0.001 0.000 0.304 60 V C -1.012 174.595 176.094 -0.811 0.000 1.097 60 V CA -0.865 60.999 62.300 -0.726 0.000 0.906 60 V CB 1.853 33.047 31.823 -1.048 0.000 1.015 60 V HN 0.513 nan 8.190 nan 0.000 0.427 61 L N 3.786 124.623 121.223 -0.644 0.000 2.387 61 L HA 0.751 5.091 4.340 -0.001 0.000 0.266 61 L C 0.254 177.090 176.870 -0.057 0.000 1.059 61 L CA 0.344 54.968 54.840 -0.360 0.000 0.801 61 L CB 1.813 43.851 42.059 -0.036 0.000 1.223 61 L HN 0.783 nan 8.230 nan 0.000 0.456 62 M N 0.834 120.460 119.600 0.043 0.000 2.412 62 M HA 0.383 4.863 4.480 -0.001 0.000 0.183 62 M C -0.669 175.720 176.300 0.148 0.000 1.990 62 M CA 0.071 55.443 55.300 0.120 0.000 1.138 62 M CB 0.055 32.744 32.600 0.149 0.000 1.421 62 M HN 0.625 nan 8.290 nan 0.000 0.609 63 N N 0.436 119.233 118.700 0.161 0.000 2.482 63 N HA -0.071 4.669 4.740 -0.001 0.000 0.288 63 N C -1.714 173.922 175.510 0.211 0.000 1.319 63 N CA 0.353 53.517 53.050 0.190 0.000 0.671 63 N CB -0.889 37.708 38.487 0.183 0.000 0.911 63 N HN 0.196 nan 8.380 nan 0.000 0.531 64 V N 0.306 120.356 119.914 0.227 0.000 2.962 64 V HA 0.539 4.659 4.120 -0.001 0.000 0.313 64 V C 0.207 176.423 176.094 0.203 0.000 1.099 64 V CA -0.874 61.534 62.300 0.180 0.000 0.971 64 V CB 2.446 34.350 31.823 0.135 0.000 1.028 64 V HN 0.460 nan 8.190 nan 0.000 0.430 65 E N 1.747 121.995 120.200 0.081 0.000 2.114 65 E HA 0.730 5.080 4.350 -0.001 0.000 0.266 65 E C -0.757 175.811 176.600 -0.053 0.000 0.896 65 E CA -0.309 56.024 56.400 -0.111 0.000 0.750 65 E CB 1.438 30.968 29.700 -0.284 0.000 1.121 65 E HN 0.974 nan 8.360 nan 0.000 0.413 66 A N 4.933 127.771 122.820 0.030 0.000 2.594 66 A HA 0.668 4.988 4.320 -0.001 0.000 0.291 66 A C -2.782 174.851 177.584 0.082 0.000 1.105 66 A CA -1.442 50.624 52.037 0.048 0.000 0.694 66 A CB 1.638 20.666 19.000 0.047 0.000 1.291 66 A HN 0.515 nan 8.150 nan 0.000 0.410 67 P HA 0.098 nan 4.420 nan 0.000 0.271 67 P C -0.721 176.598 177.300 0.033 0.000 1.216 67 P CA 0.052 63.167 63.100 0.025 0.000 0.776 67 P CB 0.567 32.264 31.700 -0.005 0.000 0.881 68 Q N 2.337 122.166 119.800 0.048 0.000 2.903 68 Q HA 0.007 4.347 4.340 -0.001 0.000 0.243 68 Q C 0.210 176.191 176.000 -0.031 0.000 1.366 68 Q CA 0.632 56.451 55.803 0.027 0.000 0.898 68 Q CB 0.142 28.913 28.738 0.054 0.000 1.718 68 Q HN 0.562 nan 8.270 nan 0.000 0.557 69 E N 0.834 120.993 120.200 -0.069 0.000 2.763 69 E HA -0.114 4.236 4.350 -0.001 0.000 0.282 69 E C 1.402 177.936 176.600 -0.111 0.000 1.124 69 E CA 1.056 57.410 56.400 -0.077 0.000 2.045 69 E CB -0.231 29.439 29.700 -0.051 0.000 2.468 69 E HN 0.276 nan 8.360 nan 0.000 1.058 70 V N 1.087 120.938 119.914 -0.106 0.000 2.515 70 V HA -0.069 4.051 4.120 -0.001 0.000 0.250 70 V C 2.466 178.438 176.094 -0.204 0.000 1.058 70 V CA 1.701 63.925 62.300 -0.127 0.000 1.064 70 V CB -0.734 31.037 31.823 -0.087 0.000 0.675 70 V HN 0.264 nan 8.190 nan 0.000 0.461 71 I N 2.016 122.437 120.570 -0.249 0.000 2.454 71 I HA -0.155 4.015 4.170 -0.001 0.000 0.254 71 I C 1.834 177.708 176.117 -0.405 0.000 1.156 71 I CA 2.101 63.152 61.300 -0.415 0.000 1.433 71 I CB -0.431 37.144 38.000 -0.709 0.000 1.082 71 I HN 0.504 nan 8.210 nan 0.000 0.432 72 D N -0.604 119.622 120.400 -0.290 0.000 2.366 72 D HA -0.121 4.519 4.640 -0.001 0.000 0.205 72 D C 2.071 178.237 176.300 -0.223 0.000 1.022 72 D CA 0.381 54.235 54.000 -0.243 0.000 0.868 72 D CB -0.074 40.626 40.800 -0.167 0.000 0.953 72 D HN 0.481 nan 8.370 nan 0.000 0.514 73 E N -0.295 119.778 120.200 -0.211 0.000 2.285 73 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 73 E C 1.754 178.208 176.600 -0.242 0.000 0.997 73 E CA 0.339 56.628 56.400 -0.186 0.000 0.845 73 E CB 0.131 29.746 29.700 -0.142 0.000 0.782 73 E HN 0.321 nan 8.360 nan 0.000 0.491 74 L N 1.003 122.014 121.223 -0.353 0.000 2.168 74 L HA 0.031 4.371 4.340 -0.001 0.000 0.203 74 L C 1.890 178.300 176.870 -0.766 0.000 1.078 74 L CA 1.369 55.867 54.840 -0.568 0.000 0.780 74 L CB -0.054 41.586 42.059 -0.699 0.000 0.939 74 L HN 0.004 nan 8.230 nan 0.000 0.451 75 E N -0.696 119.140 120.200 -0.606 0.000 2.273 75 E HA -0.239 4.111 4.350 -0.001 0.000 0.198 75 E C 1.767 178.204 176.600 -0.271 0.000 1.002 75 E CA 1.692 57.800 56.400 -0.487 0.000 0.828 75 E CB -0.102 29.420 29.700 -0.296 0.000 0.747 75 E HN 0.763 nan 8.360 nan 0.000 0.491 76 T N -2.412 112.012 114.554 -0.217 0.000 3.010 76 T HA -0.055 4.295 4.350 -0.001 0.000 0.252 76 T C 1.997 176.705 174.700 0.013 0.000 1.047 76 T CA 0.991 63.044 62.100 -0.077 0.000 1.140 76 T CB -0.408 68.407 68.868 -0.088 0.000 0.885 76 T HN 0.056 nan 8.240 nan 0.000 0.464 77 T N -0.229 114.300 114.554 -0.042 0.000 3.155 77 T HA 0.195 4.544 4.350 -0.001 0.000 0.264 77 T C 1.234 176.149 174.700 0.358 0.000 1.160 77 T CA 0.281 62.451 62.100 0.117 0.000 1.075 77 T CB -0.902 68.003 68.868 0.062 0.000 0.921 77 T HN 0.501 nan 8.240 nan 0.000 0.533 78 F N 0.516 120.448 119.950 -0.030 0.000 2.582 78 F HA 0.246 4.773 4.527 -0.000 0.000 0.290 78 F C 2.567 178.372 175.800 0.007 0.000 1.115 78 F CA -0.733 57.241 58.000 -0.044 0.000 1.445 78 F CB 0.366 39.312 39.000 -0.089 0.000 1.126 78 F HN -0.040 nan 8.300 nan 0.000 0.574 79 R N -0.424 120.210 120.500 0.222 0.000 2.156 79 R HA -0.003 4.337 4.340 -0.001 0.000 0.207 79 R C 1.818 178.201 176.300 0.138 0.000 1.040 79 R CA 0.437 56.619 56.100 0.136 0.000 1.013 79 R CB -1.105 29.259 30.300 0.105 0.000 0.931 79 R HN 0.235 nan 8.270 nan 0.000 0.465 80 F N 2.528 122.502 119.950 0.040 0.000 2.031 80 F HA -0.078 4.448 4.527 -0.000 0.000 0.295 80 F C 1.055 176.871 175.800 0.025 0.000 1.133 80 F CA 0.926 58.941 58.000 0.025 0.000 1.188 80 F CB -0.411 38.603 39.000 0.023 0.000 0.974 80 F HN -0.025 nan 8.300 nan 0.000 0.473 81 N N 1.571 120.401 118.700 0.218 0.000 2.356 81 N HA -0.114 4.625 4.740 -0.001 0.000 0.252 81 N C 0.182 175.681 175.510 -0.018 0.000 1.241 81 N CA 0.655 53.754 53.050 0.082 0.000 0.861 81 N CB 0.380 38.941 38.487 0.124 0.000 1.075 81 N HN 0.298 nan 8.380 nan 0.000 0.461 82 D N 2.074 122.439 120.400 -0.058 0.000 2.389 82 D HA 0.101 4.740 4.640 -0.001 0.000 0.206 82 D C 1.152 177.433 176.300 -0.031 0.000 1.055 82 D CA 0.237 54.199 54.000 -0.063 0.000 0.856 82 D CB 0.206 40.953 40.800 -0.089 0.000 0.957 82 D HN 0.617 nan 8.370 nan 0.000 0.509 83 A N 0.724 123.543 122.820 -0.001 0.000 1.929 83 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 83 A C 1.326 178.931 177.584 0.034 0.000 1.176 83 A CA 0.423 52.488 52.037 0.046 0.000 0.628 83 A CB -0.028 18.999 19.000 0.045 0.000 0.816 83 A HN 0.126 nan 8.150 nan 0.000 0.444 84 V N 2.083 121.983 119.914 -0.024 0.000 2.465 84 V HA 0.556 4.676 4.120 -0.001 0.000 0.279 84 V C -0.059 175.980 176.094 -0.092 0.000 1.045 84 V CA -0.543 61.713 62.300 -0.073 0.000 0.938 84 V CB 0.754 32.446 31.823 -0.218 0.000 0.986 84 V HN 0.463 nan 8.190 nan 0.000 0.467 85 I N 4.184 124.703 120.570 -0.085 0.000 3.654 85 I HA 0.682 4.852 4.170 -0.001 0.000 0.278 85 I C 0.470 176.543 176.117 -0.073 0.000 1.193 85 I CA -1.361 59.896 61.300 -0.072 0.000 1.087 85 I CB 0.995 38.955 38.000 -0.067 0.000 1.372 85 I HN 0.467 nan 8.210 nan 0.000 0.507 86 R N 2.101 122.581 120.500 -0.033 0.000 1.545 86 R HA -0.143 4.197 4.340 -0.001 0.000 0.183 86 R C -0.175 176.107 176.300 -0.030 0.000 0.533 86 R CA 0.788 56.883 56.100 -0.009 0.000 0.364 86 R CB -1.610 28.695 30.300 0.008 0.000 1.620 86 R HN 0.908 nan 8.270 nan 0.000 0.571 87 S N 0.880 116.587 115.700 0.011 0.000 2.677 87 S HA 0.830 5.300 4.470 -0.001 0.000 0.290 87 S C 0.466 175.142 174.600 0.126 0.000 1.124 87 S CA -0.717 57.517 58.200 0.057 0.000 1.017 87 S CB 2.277 65.522 63.200 0.075 0.000 1.215 87 S HN 0.540 nan 8.310 nan 0.000 0.524 88 M N -0.350 119.367 119.600 0.193 0.000 2.918 88 M HA 0.536 5.016 4.480 -0.001 0.000 0.272 88 M C -2.455 173.928 176.300 0.139 0.000 1.082 88 M CA -0.639 54.744 55.300 0.139 0.000 0.799 88 M CB 1.476 34.132 32.600 0.093 0.000 1.659 88 M HN 0.902 nan 8.290 nan 0.000 0.533 89 V N 3.318 123.287 119.914 0.092 0.000 3.120 89 V HA 0.746 4.866 4.120 -0.001 0.000 0.303 89 V C -1.563 174.604 176.094 0.122 0.000 1.238 89 V CA -0.333 62.018 62.300 0.085 0.000 1.008 89 V CB 2.715 34.520 31.823 -0.029 0.000 1.064 89 V HN 1.139 nan 8.190 nan 0.000 0.434 90 M N 2.821 122.541 119.600 0.201 0.000 2.073 90 M HA 0.591 5.071 4.480 -0.001 0.000 0.423 90 M C -0.435 175.982 176.300 0.194 0.000 2.145 90 M CA -0.738 54.668 55.300 0.177 0.000 1.350 90 M CB 0.863 33.539 32.600 0.126 0.000 3.110 90 M HN 0.609 nan 8.290 nan 0.000 0.885 91 R N -0.071 120.491 120.500 0.104 0.000 2.596 91 R HA 0.511 4.851 4.340 -0.001 0.000 0.267 91 R C -0.150 176.117 176.300 -0.055 0.000 1.026 91 R CA 0.168 56.282 56.100 0.023 0.000 1.087 91 R CB 1.343 31.659 30.300 0.027 0.000 1.132 91 R HN 0.540 nan 8.270 nan 0.000 0.531 92 T N 1.872 116.359 114.554 -0.111 0.000 3.440 92 T HA 0.048 4.398 4.350 -0.001 0.000 0.209 92 T C -0.396 174.251 174.700 -0.088 0.000 0.906 92 T CA 0.501 62.532 62.100 -0.115 0.000 1.757 92 T CB -0.289 68.483 68.868 -0.161 0.000 1.568 92 T HN 0.721 nan 8.240 nan 0.000 0.454 93 K N 1.849 122.172 120.400 -0.128 0.000 3.078 93 K HA -0.278 4.041 4.320 -0.001 0.000 0.261 93 K C -0.986 175.547 176.600 -0.112 0.000 0.947 93 K CA 1.070 57.282 56.287 -0.124 0.000 0.702 93 K CB -2.804 29.681 32.500 -0.024 0.000 1.318 93 K HN 0.865 nan 8.250 nan 0.000 0.473 94 H N -2.817 116.119 119.070 -0.223 0.000 4.431 94 H HA -0.036 4.520 4.556 -0.000 0.000 0.264 94 H C 0.000 174.999 175.328 -0.549 0.000 0.586 94 H CA 0.732 56.477 56.048 -0.505 0.000 0.723 94 H CB -0.616 28.993 29.762 -0.255 0.000 1.080 94 H HN 0.707 nan 8.280 nan 0.000 0.306 95 A N 2.729 125.160 122.820 -0.649 0.000 2.274 95 A HA 0.625 4.945 4.320 -0.001 0.000 0.309 95 A C 0.552 178.063 177.584 -0.121 0.000 1.226 95 A CA -0.050 51.831 52.037 -0.261 0.000 0.853 95 A CB 0.311 19.333 19.000 0.036 0.000 1.146 95 A HN 0.857 nan 8.150 nan 0.000 0.518 96 V N 0.972 120.871 119.914 -0.025 0.000 3.369 96 V HA 0.895 5.015 4.120 -0.001 0.000 0.309 96 V C 0.260 176.379 176.094 0.040 0.000 1.069 96 V CA -0.408 61.888 62.300 -0.005 0.000 1.042 96 V CB 1.068 32.897 31.823 0.011 0.000 1.192 96 V HN 0.825 nan 8.190 nan 0.000 0.447 97 T N 0.132 114.708 114.554 0.036 0.000 2.887 97 T HA 0.580 4.929 4.350 -0.001 0.000 0.292 97 T C -0.163 174.568 174.700 0.051 0.000 1.087 97 T CA 0.176 62.310 62.100 0.058 0.000 1.009 97 T CB 1.677 70.572 68.868 0.045 0.000 1.203 97 T HN 1.482 nan 8.240 nan 0.000 0.518 98 E N 0.870 121.106 120.200 0.059 0.000 3.562 98 E HA -0.106 4.244 4.350 -0.001 0.000 0.277 98 E C 0.420 177.043 176.600 0.038 0.000 1.503 98 E CA 0.320 56.745 56.400 0.042 0.000 2.178 98 E CB -1.562 28.150 29.700 0.020 0.000 2.019 98 E HN 2.222 nan 8.360 nan 0.000 0.466 99 A N -0.573 122.251 122.820 0.006 0.000 6.338 99 A HA 0.209 4.529 4.320 -0.001 0.000 0.226 99 A C 0.657 178.210 177.584 -0.052 0.000 2.343 99 A CA 1.894 53.925 52.037 -0.010 0.000 0.694 99 A CB -2.111 16.900 19.000 0.019 0.000 0.874 99 A HN 2.371 nan 8.150 nan 0.000 0.351 100 S N 0.000 115.654 115.700 -0.076 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 100 S CA 0.000 58.073 58.200 -0.211 0.000 1.107 100 S CB 0.000 62.988 63.200 -0.353 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517