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 2wdj_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.567 176.600 -0.055 0.000 0.988 11 K CA 0.000 56.186 56.287 -0.168 0.000 0.838 11 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 12 F N 1.013 120.968 119.950 0.008 0.000 2.607 12 F HA 0.263 4.790 4.527 -0.000 0.000 0.374 12 F C 0.837 176.638 175.800 0.002 0.000 1.104 12 F CA -0.621 57.386 58.000 0.012 0.000 1.296 12 F CB 0.323 39.337 39.000 0.023 0.000 1.085 12 F HN 0.454 nan 8.300 nan 0.000 0.584 13 R N 2.129 122.808 120.500 0.297 0.000 2.200 13 R HA 0.201 4.541 4.340 0.000 0.000 0.208 13 R C 0.946 177.335 176.300 0.147 0.000 1.033 13 R CA 0.908 57.117 56.100 0.181 0.000 1.000 13 R CB -0.572 29.783 30.300 0.092 0.000 0.906 13 R HN 0.711 nan 8.270 nan 0.000 0.462 14 V N -0.576 119.391 119.914 0.088 0.000 0.688 14 V HA -0.492 3.628 4.120 0.000 0.000 0.092 14 V C 0.120 176.185 176.094 -0.048 0.000 0.811 14 V CA 1.622 63.887 62.300 -0.059 0.000 3.105 14 V CB -0.729 31.067 31.823 -0.045 0.000 0.209 14 V HN 0.521 nan 8.190 nan 0.000 0.128 15 R N -0.704 119.760 120.500 -0.060 0.000 3.741 15 R HA -0.246 4.094 4.340 0.000 0.000 0.292 15 R C 0.575 176.824 176.300 -0.085 0.000 1.176 15 R CA 1.216 57.279 56.100 -0.062 0.000 0.794 15 R CB -2.929 27.355 30.300 -0.026 0.000 1.213 15 R HN 0.913 nan 8.270 nan 0.000 0.494 16 N N 0.790 119.404 118.700 -0.143 0.000 2.453 16 N HA -0.103 4.637 4.740 0.000 0.000 0.183 16 N C 1.420 176.830 175.510 -0.167 0.000 1.041 16 N CA 1.362 54.310 53.050 -0.170 0.000 0.900 16 N CB 0.155 38.425 38.487 -0.361 0.000 0.961 16 N HN 0.600 nan 8.380 nan 0.000 0.443 17 R N 0.334 120.737 120.500 -0.162 0.000 1.664 17 R HA 0.207 4.547 4.340 0.000 0.000 0.112 17 R C 0.755 177.007 176.300 -0.081 0.000 0.720 17 R CA -0.635 55.387 56.100 -0.130 0.000 1.864 17 R CB -0.629 29.590 30.300 -0.136 0.000 1.040 17 R HN -0.101 nan 8.270 nan 0.000 0.700 18 I N 1.173 121.704 120.570 -0.066 0.000 5.273 18 I HA -0.282 3.888 4.170 0.000 0.000 0.127 18 I C 0.044 176.140 176.117 -0.035 0.000 1.438 18 I CA 1.560 62.833 61.300 -0.044 0.000 2.623 18 I CB -0.641 37.336 38.000 -0.038 0.000 2.553 18 I HN 0.932 nan 8.210 nan 0.000 0.319 19 K N 0.576 120.953 120.400 -0.038 0.000 2.684 19 K HA 0.180 4.500 4.320 0.000 0.000 0.189 19 K C -0.095 176.490 176.600 -0.024 0.000 1.154 19 K CA -0.463 55.808 56.287 -0.027 0.000 1.109 19 K CB 0.541 33.025 32.500 -0.026 0.000 0.826 19 K HN 0.030 nan 8.250 nan 0.000 0.501 20 R N 0.597 121.080 120.500 -0.029 0.000 2.229 20 R HA 0.292 4.632 4.340 0.000 0.000 0.332 20 R C -0.222 176.068 176.300 -0.016 0.000 0.989 20 R CA -0.241 55.844 56.100 -0.024 0.000 0.842 20 R CB 1.483 31.762 30.300 -0.035 0.000 1.119 20 R HN 0.079 nan 8.270 nan 0.000 0.456 21 T N -0.765 113.783 114.554 -0.009 0.000 3.131 21 T HA 0.073 4.423 4.350 0.000 0.000 0.283 21 T C 1.167 175.866 174.700 -0.002 0.000 0.906 21 T CA 0.148 62.244 62.100 -0.006 0.000 0.882 21 T CB 0.928 69.793 68.868 -0.005 0.000 1.208 21 T HN 0.657 nan 8.240 nan 0.000 0.561 22 G N 2.159 110.959 108.800 0.001 0.000 3.210 22 G HA2 0.263 4.223 3.960 0.000 0.000 0.220 22 G HA3 0.263 4.223 3.960 0.000 0.000 0.220 22 G C 0.283 175.187 174.900 0.006 0.000 1.200 22 G CA -0.469 44.635 45.100 0.006 0.000 0.834 22 G HN 0.422 nan 8.290 nan 0.000 0.524 23 R N -1.947 118.554 120.500 0.001 0.000 3.372 23 R HA -0.169 4.171 4.340 0.000 0.000 0.643 23 R C -0.252 176.051 176.300 0.005 0.000 0.324 23 R CA 0.134 56.235 56.100 0.001 0.000 1.971 23 R CB -0.692 29.610 30.300 0.002 0.000 0.913 23 R HN 0.209 nan 8.270 nan 0.000 0.626 24 L N -0.100 121.124 121.223 0.002 0.000 3.040 24 L HA -0.248 4.092 4.340 0.000 0.000 0.594 24 L C 0.832 177.706 176.870 0.006 0.000 1.002 24 L CA 1.254 56.098 54.840 0.007 0.000 1.305 24 L CB -0.801 41.267 42.059 0.015 0.000 1.539 24 L HN 0.714 nan 8.230 nan 0.000 0.746 25 R N 3.123 123.618 120.500 -0.007 0.000 2.527 25 R HA 0.733 5.073 4.340 0.000 0.000 0.236 25 R C 0.624 176.918 176.300 -0.010 0.000 1.257 25 R CA -0.699 55.387 56.100 -0.024 0.000 1.088 25 R CB 0.676 30.943 30.300 -0.054 0.000 1.396 25 R HN 0.551 nan 8.270 nan 0.000 0.571 26 L N 0.484 121.676 121.223 -0.052 0.000 2.462 26 L HA 0.115 4.455 4.340 0.000 0.000 0.289 26 L C -0.816 175.950 176.870 -0.175 0.000 1.351 26 L CA -0.115 54.707 54.840 -0.030 0.000 0.643 26 L CB 1.018 43.135 42.059 0.097 0.000 0.950 26 L HN 0.533 nan 8.230 nan 0.000 0.516 27 S N -0.119 115.485 115.700 -0.159 0.000 2.573 27 S HA 0.537 5.007 4.470 0.000 0.000 0.277 27 S C -0.080 174.440 174.600 -0.132 0.000 1.346 27 S CA 0.023 58.099 58.200 -0.207 0.000 1.034 27 S CB 0.885 64.000 63.200 -0.142 0.000 0.879 27 S HN 0.282 nan 8.310 nan 0.000 0.528 28 V N 4.363 124.199 119.914 -0.130 0.000 3.074 28 V HA 0.607 4.727 4.120 0.000 0.000 0.314 28 V C -0.828 175.361 176.094 0.158 0.000 1.117 28 V CA -0.872 61.452 62.300 0.040 0.000 1.014 28 V CB 1.984 33.846 31.823 0.065 0.000 1.057 28 V HN 0.871 nan 8.190 nan 0.000 0.438 29 F N 2.913 122.894 119.950 0.052 0.000 2.579 29 F HA 0.691 5.218 4.527 0.000 0.000 0.325 29 F C -0.320 175.564 175.800 0.141 0.000 1.162 29 F CA -1.008 57.023 58.000 0.052 0.000 0.946 29 F CB 1.362 40.339 39.000 -0.038 0.000 1.211 29 F HN 0.498 nan 8.300 nan 0.000 0.447 30 R N 4.142 124.948 120.500 0.510 0.000 2.254 30 R HA 0.439 4.779 4.340 0.000 0.000 0.318 30 R C -1.238 175.089 176.300 0.044 0.000 1.031 30 R CA -0.071 56.145 56.100 0.194 0.000 0.905 30 R CB 1.537 31.952 30.300 0.191 0.000 1.050 30 R HN 0.571 nan 8.270 nan 0.000 0.456 31 S N 3.422 119.057 115.700 -0.108 0.000 2.568 31 S HA 0.347 4.817 4.470 0.000 0.000 0.293 31 S C 1.001 175.588 174.600 -0.022 0.000 1.089 31 S CA -0.835 57.290 58.200 -0.125 0.000 0.945 31 S CB 0.988 64.045 63.200 -0.238 0.000 1.077 31 S HN 0.681 nan 8.310 nan 0.000 0.485 32 L N 2.447 123.669 121.223 -0.002 0.000 2.187 32 L HA -0.007 4.333 4.340 0.000 0.000 0.213 32 L C 2.018 178.876 176.870 -0.021 0.000 1.100 32 L CA 1.026 55.866 54.840 0.001 0.000 0.765 32 L CB -0.179 41.885 42.059 0.007 0.000 0.904 32 L HN 0.556 nan 8.230 nan 0.000 0.437 33 K N -2.414 117.955 120.400 -0.051 0.000 2.450 33 K HA 0.269 4.589 4.320 0.000 0.000 0.206 33 K C 0.341 176.940 176.600 -0.002 0.000 1.148 33 K CA 0.214 56.460 56.287 -0.069 0.000 1.014 33 K CB 0.708 33.117 32.500 -0.151 0.000 0.966 33 K HN 0.369 nan 8.250 nan 0.000 0.566 34 H N -0.978 118.020 119.070 -0.119 0.000 3.379 34 H HA 0.526 5.082 4.556 -0.000 0.000 0.298 34 H C -0.904 174.332 175.328 -0.153 0.000 1.672 34 H CA -1.017 54.919 56.048 -0.186 0.000 1.446 34 H CB 2.528 32.135 29.762 -0.259 0.000 1.710 34 H HN -0.144 nan 8.280 nan 0.000 0.791 35 I N 1.903 122.422 120.570 -0.086 0.000 2.424 35 I HA -0.010 4.160 4.170 0.000 0.000 0.233 35 I C -1.629 174.472 176.117 -0.027 0.000 1.400 35 I CA -0.227 61.069 61.300 -0.007 0.000 1.421 35 I CB -0.419 37.577 38.000 -0.007 0.000 1.817 35 I HN 0.392 nan 8.210 nan 0.000 0.385 36 Y N 5.171 125.421 120.300 -0.082 0.000 2.421 36 Y HA 0.850 5.400 4.550 0.000 0.000 0.366 36 Y C 0.869 176.793 175.900 0.041 0.000 1.360 36 Y CA -0.292 57.791 58.100 -0.028 0.000 1.663 36 Y CB 0.536 39.020 38.460 0.040 0.000 1.677 36 Y HN 0.569 nan 8.280 nan 0.000 0.584 37 A N 0.038 123.005 122.820 0.244 0.000 2.562 37 A HA 0.488 4.809 4.320 0.000 0.000 0.305 37 A C -1.472 176.178 177.584 0.109 0.000 1.059 37 A CA -0.862 51.265 52.037 0.151 0.000 0.835 37 A CB 0.740 19.816 19.000 0.127 0.000 1.299 37 A HN 0.636 nan 8.150 nan 0.000 0.392 38 Q N 1.251 121.093 119.800 0.069 0.000 2.387 38 Q HA 0.626 4.966 4.340 0.000 0.000 0.273 38 Q C -1.098 174.917 176.000 0.025 0.000 1.089 38 Q CA -1.003 54.826 55.803 0.043 0.000 0.824 38 Q CB 2.529 31.281 28.738 0.023 0.000 1.367 38 Q HN 0.599 nan 8.270 nan 0.000 0.443 39 I N 3.235 123.820 120.570 0.025 0.000 2.405 39 I HA 0.359 4.529 4.170 0.000 0.000 0.280 39 I C -0.392 175.730 176.117 0.008 0.000 1.027 39 I CA -0.306 61.007 61.300 0.021 0.000 1.161 39 I CB 0.689 38.708 38.000 0.032 0.000 1.300 39 I HN 0.517 nan 8.210 nan 0.000 0.463 40 I N 4.658 125.225 120.570 -0.005 0.000 2.440 40 I HA 0.203 4.373 4.170 0.000 0.000 0.294 40 I C 0.163 176.274 176.117 -0.009 0.000 0.995 40 I CA -0.391 60.902 61.300 -0.011 0.000 1.306 40 I CB 1.380 39.364 38.000 -0.027 0.000 1.407 40 I HN 0.423 nan 8.210 nan 0.000 0.501 41 D N 4.565 124.961 120.400 -0.007 0.000 2.483 41 D HA 0.241 4.881 4.640 0.000 0.000 0.281 41 D C -0.383 175.911 176.300 -0.009 0.000 1.174 41 D CA -0.443 53.554 54.000 -0.005 0.000 0.938 41 D CB 0.386 41.185 40.800 -0.001 0.000 1.002 41 D HN 0.363 nan 8.370 nan 0.000 0.501 42 D N 1.262 121.654 120.400 -0.013 0.000 2.278 42 D HA 0.026 4.666 4.640 0.000 0.000 0.240 42 D C 0.768 177.061 176.300 -0.011 0.000 1.347 42 D CA 0.207 54.197 54.000 -0.016 0.000 0.945 42 D CB 0.387 41.174 40.800 -0.021 0.000 1.175 42 D HN 0.222 nan 8.370 nan 0.000 0.519 43 E N -1.227 118.966 120.200 -0.012 0.000 3.547 43 E HA -0.303 4.047 4.350 0.000 0.000 0.300 43 E C 0.683 177.278 176.600 -0.007 0.000 0.857 43 E CA 1.425 57.819 56.400 -0.009 0.000 1.039 43 E CB -0.846 28.849 29.700 -0.007 0.000 1.524 43 E HN 0.602 nan 8.360 nan 0.000 0.457 44 K N -1.682 118.714 120.400 -0.008 0.000 2.604 44 K HA 0.150 4.471 4.320 0.000 0.000 0.201 44 K C 1.022 177.617 176.600 -0.007 0.000 1.733 44 K CA 0.809 57.093 56.287 -0.006 0.000 1.115 44 K CB 0.608 33.105 32.500 -0.004 0.000 1.532 44 K HN 0.144 nan 8.250 nan 0.000 0.595 45 G N 1.778 110.573 108.800 -0.009 0.000 2.155 45 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 45 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 45 G C 0.235 175.129 174.900 -0.009 0.000 0.983 45 G CA 0.736 45.829 45.100 -0.011 0.000 0.676 45 G HN 0.146 nan 8.290 nan 0.000 0.528 46 V N -0.613 119.298 119.914 -0.006 0.000 3.709 46 V HA 0.797 4.917 4.120 0.000 0.000 0.276 46 V C 0.911 177.004 176.094 -0.002 0.000 0.967 46 V CA 0.441 62.739 62.300 -0.002 0.000 0.944 46 V CB 1.382 33.205 31.823 0.001 0.000 1.243 46 V HN 0.444 nan 8.190 nan 0.000 0.413 47 T N 0.693 115.249 114.554 0.003 0.000 3.509 47 T HA 0.316 4.666 4.350 0.000 0.000 0.330 47 T C 0.217 174.924 174.700 0.012 0.000 0.851 47 T CA -0.453 61.651 62.100 0.007 0.000 1.057 47 T CB 0.999 69.873 68.868 0.008 0.000 1.023 47 T HN 0.272 nan 8.240 nan 0.000 0.470 48 L N 2.209 123.440 121.223 0.012 0.000 1.970 48 L HA 0.043 4.383 4.340 0.000 0.000 0.212 48 L C 1.214 178.095 176.870 0.019 0.000 1.071 48 L CA 1.670 56.519 54.840 0.015 0.000 0.751 48 L CB -0.525 41.543 42.059 0.015 0.000 0.889 48 L HN 0.463 nan 8.230 nan 0.000 0.432 49 V N -2.365 117.563 119.914 0.023 0.000 3.204 49 V HA 0.829 4.949 4.120 0.000 0.000 0.316 49 V C -0.562 175.552 176.094 0.035 0.000 1.160 49 V CA -0.369 61.947 62.300 0.028 0.000 1.044 49 V CB 1.851 33.691 31.823 0.030 0.000 1.136 49 V HN 0.298 nan 8.190 nan 0.000 0.455 50 S N -0.430 115.293 115.700 0.038 0.000 2.602 50 S HA 0.703 5.173 4.470 0.000 0.000 0.301 50 S C -0.883 173.741 174.600 0.040 0.000 1.091 50 S CA -0.014 58.216 58.200 0.050 0.000 0.895 50 S CB 1.038 64.273 63.200 0.057 0.000 1.090 50 S HN 1.849 nan 8.310 nan 0.000 0.449 51 A N 2.275 125.120 122.820 0.043 0.000 3.216 51 A HA 0.737 5.057 4.320 0.000 0.000 0.321 51 A C 0.448 178.019 177.584 -0.023 0.000 1.042 51 A CA -0.176 51.866 52.037 0.008 0.000 0.838 51 A CB -0.228 18.778 19.000 0.010 0.000 1.136 51 A HN 1.779 nan 8.150 nan 0.000 0.483 52 S N 0.368 116.035 115.700 -0.054 0.000 2.589 52 S HA 0.334 4.804 4.470 0.000 0.000 0.256 52 S C 1.042 175.431 174.600 -0.351 0.000 1.383 52 S CA 0.595 58.655 58.200 -0.232 0.000 0.983 52 S CB 0.750 63.754 63.200 -0.326 0.000 0.908 52 S HN 0.979 nan 8.310 nan 0.000 0.572 53 S N -0.367 114.949 115.700 -0.640 0.000 2.354 53 S HA 0.231 4.701 4.470 0.000 0.000 0.209 53 S C 1.702 176.000 174.600 -0.503 0.000 1.248 53 S CA -0.306 57.596 58.200 -0.497 0.000 1.211 53 S CB -0.712 62.199 63.200 -0.483 0.000 0.896 53 S HN 0.612 nan 8.310 nan 0.000 0.447 54 L N 1.450 122.429 121.223 -0.406 0.000 2.198 54 L HA -0.183 4.157 4.340 0.000 0.000 0.218 54 L C 2.197 178.970 176.870 -0.160 0.000 1.084 54 L CA 2.196 56.944 54.840 -0.154 0.000 0.779 54 L CB -2.297 39.836 42.059 0.123 0.000 0.890 54 L HN 0.675 nan 8.230 nan 0.000 0.439 55 A N -1.324 121.249 122.820 -0.412 0.000 2.426 55 A HA 0.193 4.513 4.320 0.000 0.000 0.247 55 A C 1.791 179.268 177.584 -0.178 0.000 1.389 55 A CA 0.518 52.432 52.037 -0.204 0.000 1.129 55 A CB -0.565 18.311 19.000 -0.207 0.000 0.928 55 A HN 0.516 nan 8.150 nan 0.000 0.557 56 L N -3.621 117.507 121.223 -0.158 0.000 2.718 56 L HA 0.407 4.747 4.340 0.000 0.000 0.247 56 L C 0.745 177.573 176.870 -0.070 0.000 1.028 56 L CA 0.926 55.702 54.840 -0.106 0.000 1.031 56 L CB 0.316 42.299 42.059 -0.127 0.000 1.910 56 L HN 0.327 nan 8.230 nan 0.000 0.526 57 K N -1.582 118.772 120.400 -0.076 0.000 7.718 57 K HA 0.029 4.349 4.320 0.000 0.000 0.202 57 K C -0.868 175.702 176.600 -0.050 0.000 1.801 57 K CA 0.123 56.381 56.287 -0.048 0.000 1.015 57 K CB -0.535 31.942 32.500 -0.037 0.000 1.084 57 K HN -0.072 nan 8.250 nan 0.000 0.404 58 L N 2.312 123.505 121.223 -0.050 0.000 2.110 58 L HA -0.291 4.049 4.340 0.000 0.000 0.409 58 L C 0.476 177.325 176.870 -0.035 0.000 1.068 58 L CA 1.889 56.701 54.840 -0.046 0.000 1.119 58 L CB -0.365 41.656 42.059 -0.064 0.000 0.128 58 L HN 0.562 nan 8.230 nan 0.000 0.519 59 K N 0.872 121.253 120.400 -0.031 0.000 2.879 59 K HA 0.312 4.632 4.320 0.000 0.000 0.324 59 K C 0.894 177.481 176.600 -0.021 0.000 1.081 59 K CA 0.740 57.012 56.287 -0.024 0.000 1.003 59 K CB -0.299 32.187 32.500 -0.023 0.000 0.988 59 K HN 0.835 nan 8.250 nan 0.000 0.446 60 G N -0.316 108.472 108.800 -0.019 0.000 4.908 60 G HA2 -0.013 3.947 3.960 0.000 0.000 0.267 60 G HA3 -0.013 3.947 3.960 0.000 0.000 0.267 60 G C 0.211 175.101 174.900 -0.017 0.000 0.958 60 G CA -0.334 44.756 45.100 -0.016 0.000 0.743 60 G HN 0.584 nan 8.290 nan 0.000 0.410 61 N N 0.007 118.694 118.700 -0.021 0.000 2.158 61 N HA 0.032 4.772 4.740 0.000 0.000 0.190 61 N C 1.270 176.766 175.510 -0.023 0.000 1.060 61 N CA 0.877 53.914 53.050 -0.022 0.000 0.872 61 N CB 0.130 38.602 38.487 -0.025 0.000 1.055 61 N HN 0.050 nan 8.380 nan 0.000 0.452 62 K N -2.017 118.366 120.400 -0.028 0.000 7.130 62 K HA -0.099 4.221 4.320 0.000 0.000 0.226 62 K C 1.684 178.261 176.600 -0.039 0.000 2.084 62 K CA 1.049 57.318 56.287 -0.030 0.000 1.144 62 K CB -1.559 30.924 32.500 -0.030 0.000 1.695 62 K HN 0.439 nan 8.250 nan 0.000 0.384 63 T N 0.717 115.241 114.554 -0.049 0.000 2.622 63 T HA -0.190 4.160 4.350 0.000 0.000 0.266 63 T C 1.696 176.363 174.700 -0.055 0.000 1.047 63 T CA 2.229 64.291 62.100 -0.064 0.000 1.159 63 T CB -0.402 68.417 68.868 -0.082 0.000 0.863 63 T HN 0.481 nan 8.240 nan 0.000 0.422 64 E N 0.716 120.888 120.200 -0.047 0.000 2.219 64 E HA -0.156 4.194 4.350 0.000 0.000 0.198 64 E C 2.094 178.672 176.600 -0.038 0.000 0.998 64 E CA 1.230 57.606 56.400 -0.040 0.000 0.818 64 E CB -0.268 29.412 29.700 -0.033 0.000 0.741 64 E HN 0.493 nan 8.360 nan 0.000 0.477 65 V N 0.870 120.761 119.914 -0.038 0.000 2.427 65 V HA -0.221 3.899 4.120 0.000 0.000 0.248 65 V C 2.442 178.512 176.094 -0.041 0.000 1.051 65 V CA 1.555 63.831 62.300 -0.040 0.000 1.048 65 V CB -0.721 31.077 31.823 -0.042 0.000 0.666 65 V HN 0.445 nan 8.190 nan 0.000 0.456 66 A N 0.155 122.951 122.820 -0.040 0.000 1.940 66 A HA -0.213 4.107 4.320 0.000 0.000 0.219 66 A C 2.370 179.936 177.584 -0.031 0.000 1.176 66 A CA 1.549 53.566 52.037 -0.034 0.000 0.631 66 A CB -0.419 18.556 19.000 -0.042 0.000 0.814 66 A HN 0.404 nan 8.150 nan 0.000 0.446 67 R N -0.091 120.387 120.500 -0.038 0.000 2.088 67 R HA -0.165 4.175 4.340 0.000 0.000 0.232 67 R C 2.346 178.632 176.300 -0.024 0.000 1.136 67 R CA 1.921 58.001 56.100 -0.033 0.000 0.926 67 R CB -1.223 29.057 30.300 -0.034 0.000 0.837 67 R HN 0.792 nan 8.270 nan 0.000 0.429 68 Q N 0.247 120.031 119.800 -0.026 0.000 2.014 68 Q HA -0.131 4.209 4.340 0.000 0.000 0.207 68 Q C 2.113 178.099 176.000 -0.022 0.000 0.993 68 Q CA 1.712 57.501 55.803 -0.023 0.000 0.850 68 Q CB -0.572 28.149 28.738 -0.027 0.000 0.916 68 Q HN 0.174 nan 8.270 nan 0.000 0.417 69 V N 1.000 120.897 119.914 -0.029 0.000 2.794 69 V HA -0.190 3.930 4.120 0.000 0.000 0.260 69 V C 1.737 177.828 176.094 -0.005 0.000 1.103 69 V CA 2.132 64.414 62.300 -0.030 0.000 1.125 69 V CB -0.752 31.043 31.823 -0.047 0.000 0.702 69 V HN 0.500 nan 8.190 nan 0.000 0.494 70 G N 0.030 108.830 108.800 -0.000 0.000 2.456 70 G HA2 -0.184 3.776 3.960 0.000 0.000 0.213 70 G HA3 -0.184 3.776 3.960 0.000 0.000 0.213 70 G C 1.532 176.440 174.900 0.013 0.000 1.215 70 G CA 0.570 45.679 45.100 0.015 0.000 0.805 70 G HN 0.491 nan 8.290 nan 0.000 0.537 71 R N 0.949 121.450 120.500 0.002 0.000 2.185 71 R HA -0.077 4.263 4.340 0.000 0.000 0.247 71 R C 2.786 179.089 176.300 0.004 0.000 1.159 71 R CA 0.975 57.076 56.100 0.003 0.000 0.988 71 R CB -0.406 29.891 30.300 -0.004 0.000 0.871 71 R HN 0.367 nan 8.270 nan 0.000 0.458 72 A N 1.652 124.472 122.820 0.001 0.000 1.824 72 A HA -0.170 4.150 4.320 0.000 0.000 0.215 72 A C 2.139 179.728 177.584 0.009 0.000 1.209 72 A CA 1.217 53.253 52.037 -0.001 0.000 0.614 72 A CB -0.848 18.145 19.000 -0.011 0.000 0.852 72 A HN 0.314 nan 8.150 nan 0.000 0.447 73 L N -0.794 120.440 121.223 0.018 0.000 2.081 73 L HA -0.234 4.106 4.340 0.000 0.000 0.212 73 L C 2.800 179.688 176.870 0.031 0.000 1.080 73 L CA 1.490 56.348 54.840 0.030 0.000 0.754 73 L CB -0.534 41.554 42.059 0.049 0.000 0.893 73 L HN 0.518 nan 8.230 nan 0.000 0.433 74 A N 0.146 122.984 122.820 0.030 0.000 1.908 74 A HA -0.334 3.986 4.320 0.000 0.000 0.211 74 A C 1.859 179.455 177.584 0.020 0.000 1.225 74 A CA 2.174 54.227 52.037 0.027 0.000 0.689 74 A CB -1.089 17.923 19.000 0.021 0.000 0.843 74 A HN 0.564 nan 8.150 nan 0.000 0.472 75 E N -0.387 119.821 120.200 0.014 0.000 2.103 75 E HA -0.343 4.007 4.350 0.000 0.000 0.229 75 E C 2.005 178.613 176.600 0.012 0.000 1.061 75 E CA 2.086 58.492 56.400 0.011 0.000 0.916 75 E CB -0.436 29.268 29.700 0.006 0.000 0.806 75 E HN 0.605 nan 8.360 nan 0.000 0.489 76 K N 0.378 120.785 120.400 0.012 0.000 2.066 76 K HA -0.319 4.001 4.320 0.000 0.000 0.221 76 K C 2.213 178.822 176.600 0.016 0.000 1.056 76 K CA 1.803 58.097 56.287 0.013 0.000 0.950 76 K CB -0.497 32.011 32.500 0.013 0.000 0.726 76 K HN 0.213 nan 8.250 nan 0.000 0.456 77 A N 1.505 124.338 122.820 0.021 0.000 1.837 77 A HA -0.213 4.107 4.320 0.000 0.000 0.216 77 A C 2.167 179.763 177.584 0.019 0.000 1.210 77 A CA 1.897 53.947 52.037 0.023 0.000 0.632 77 A CB -1.074 17.945 19.000 0.030 0.000 0.843 77 A HN 0.281 nan 8.150 nan 0.000 0.448 78 L N -0.972 120.263 121.223 0.019 0.000 2.167 78 L HA -0.401 3.939 4.340 0.000 0.000 0.241 78 L C 2.596 179.474 176.870 0.013 0.000 1.123 78 L CA 1.970 56.820 54.840 0.016 0.000 0.849 78 L CB -0.833 41.234 42.059 0.014 0.000 0.947 78 L HN 0.501 nan 8.230 nan 0.000 0.449 79 A N -1.426 121.400 122.820 0.011 0.000 2.253 79 A HA 0.052 4.372 4.320 0.000 0.000 0.203 79 A C 1.607 179.197 177.584 0.010 0.000 1.272 79 A CA 1.009 53.051 52.037 0.010 0.000 0.847 79 A CB -0.439 18.566 19.000 0.008 0.000 0.772 79 A HN 0.367 nan 8.150 nan 0.000 0.494 80 L N -2.800 118.430 121.223 0.011 0.000 2.685 80 L HA 0.395 4.735 4.340 0.000 0.000 0.235 80 L C 1.566 178.442 176.870 0.011 0.000 1.070 80 L CA 1.217 56.064 54.840 0.011 0.000 0.888 80 L CB 0.087 42.153 42.059 0.013 0.000 1.203 80 L HN 0.501 nan 8.230 nan 0.000 0.499 81 G N -0.761 108.046 108.800 0.012 0.000 2.174 81 G HA2 -0.082 3.878 3.960 0.000 0.000 0.140 81 G HA3 -0.082 3.878 3.960 0.000 0.000 0.140 81 G C 0.021 174.929 174.900 0.013 0.000 1.031 81 G CA -0.621 44.485 45.100 0.011 0.000 0.728 81 G HN -0.012 nan 8.290 nan 0.000 0.496 82 I N 0.197 120.776 120.570 0.016 0.000 2.566 82 I HA 0.664 4.834 4.170 0.000 0.000 0.303 82 I C 0.894 177.023 176.117 0.021 0.000 0.983 82 I CA 0.002 61.314 61.300 0.020 0.000 1.235 82 I CB 1.638 39.652 38.000 0.024 0.000 1.386 82 I HN 0.301 nan 8.210 nan 0.000 0.494 83 K N 2.409 122.823 120.400 0.024 0.000 1.796 83 K HA -0.019 4.301 4.320 0.000 0.000 0.105 83 K C -0.245 176.372 176.600 0.028 0.000 2.302 83 K CA -0.105 56.197 56.287 0.024 0.000 1.130 83 K CB 0.204 32.715 32.500 0.019 0.000 2.552 83 K HN 0.478 nan 8.250 nan 0.000 0.410 84 Q N 1.793 121.608 119.800 0.026 0.000 2.348 84 Q HA 0.502 4.842 4.340 0.000 0.000 0.265 84 Q C -0.404 175.615 176.000 0.031 0.000 0.998 84 Q CA -0.207 55.613 55.803 0.027 0.000 0.831 84 Q CB 1.714 30.465 28.738 0.020 0.000 1.251 84 Q HN 0.233 nan 8.270 nan 0.000 0.456 85 V N 0.074 120.013 119.914 0.041 0.000 6.461 85 V HA 1.051 5.171 4.120 0.000 0.000 0.306 85 V C -1.233 174.895 176.094 0.056 0.000 1.676 85 V CA -0.461 61.866 62.300 0.045 0.000 0.678 85 V CB 0.792 32.647 31.823 0.053 0.000 1.523 85 V HN 0.981 nan 8.190 nan 0.000 0.390 86 A N -0.530 122.336 122.820 0.076 0.000 2.547 86 A HA 0.694 5.014 4.320 0.000 0.000 0.300 86 A C -1.051 176.618 177.584 0.143 0.000 1.061 86 A CA -0.282 51.813 52.037 0.098 0.000 0.808 86 A CB 0.664 19.695 19.000 0.052 0.000 1.304 86 A HN 1.443 nan 8.150 nan 0.000 0.393 87 F N 1.966 121.940 119.950 0.040 0.000 2.142 87 F HA 0.401 4.928 4.527 -0.000 0.000 0.262 87 F C 1.188 177.003 175.800 0.025 0.000 1.157 87 F CA 2.129 60.166 58.000 0.062 0.000 1.267 87 F CB 0.380 39.454 39.000 0.123 0.000 1.637 87 F HN 0.884 nan 8.300 nan 0.000 0.484 88 D N -1.157 118.656 120.400 -0.979 0.000 5.152 88 D HA 0.091 4.731 4.640 0.000 0.000 0.297 88 D C -1.154 174.645 176.300 -0.836 0.000 1.890 88 D CA 0.047 53.623 54.000 -0.707 0.000 0.988 88 D CB 0.227 40.739 40.800 -0.480 0.000 2.025 88 D HN 0.392 nan 8.370 nan 0.000 0.629 89 R N 0.673 120.793 120.500 -0.633 0.000 1.709 89 R HA -0.049 4.291 4.340 0.000 0.000 0.388 89 R C 0.680 176.759 176.300 -0.368 0.000 1.255 89 R CA 1.064 56.961 56.100 -0.337 0.000 1.080 89 R CB -1.754 28.500 30.300 -0.077 0.000 3.200 89 R HN 0.598 nan 8.270 nan 0.000 0.488 90 G N 6.029 114.665 108.800 -0.273 0.000 2.768 90 G HA2 -0.179 3.781 3.960 0.000 0.000 0.181 90 G HA3 -0.179 3.781 3.960 0.000 0.000 0.181 90 G C -1.412 173.350 174.900 -0.230 0.000 1.477 90 G CA 0.698 45.626 45.100 -0.286 0.000 0.826 90 G HN 0.577 nan 8.290 nan 0.000 0.600 91 P HA -0.034 nan 4.420 nan 0.000 0.290 91 P C 0.589 177.970 177.300 0.134 0.000 1.584 91 P CA 0.233 63.229 63.100 -0.173 0.000 0.813 91 P CB -0.710 30.636 31.700 -0.590 0.000 1.775 92 Y N 0.391 120.671 120.300 -0.034 0.000 2.026 92 Y HA -0.135 4.415 4.550 -0.000 0.000 0.253 92 Y C 1.257 177.216 175.900 0.098 0.000 1.098 92 Y CA 0.945 59.087 58.100 0.070 0.000 1.074 92 Y CB -1.909 36.646 38.460 0.158 0.000 0.971 92 Y HN 0.121 nan 8.280 nan 0.000 0.482 93 K N -0.947 119.216 120.400 -0.395 0.000 3.290 93 K HA -0.261 4.059 4.320 0.000 0.000 0.269 93 K C -0.883 175.586 176.600 -0.218 0.000 1.170 93 K CA 0.952 57.026 56.287 -0.355 0.000 0.808 93 K CB -2.915 29.554 32.500 -0.051 0.000 1.304 93 K HN 0.635 nan 8.250 nan 0.000 0.481 94 Y N 2.275 122.232 120.300 -0.571 0.000 2.498 94 Y HA -0.060 4.490 4.550 0.000 0.000 0.432 94 Y C 0.346 176.240 175.900 -0.009 0.000 1.342 94 Y CA 2.175 60.164 58.100 -0.185 0.000 1.845 94 Y CB -0.300 38.045 38.460 -0.192 0.000 1.258 94 Y HN 0.612 nan 8.280 nan 0.000 0.424 95 H N 2.353 121.290 119.070 -0.222 0.000 2.887 95 H HA 0.473 5.029 4.556 0.000 0.000 0.290 95 H C 0.835 176.073 175.328 -0.151 0.000 1.429 95 H CA -0.365 55.586 56.048 -0.162 0.000 1.137 95 H CB 0.647 30.365 29.762 -0.073 0.000 1.824 95 H HN 0.549 nan 8.280 nan 0.000 0.520 96 G N 1.522 109.797 108.800 -0.875 0.000 2.723 96 G HA2 -0.472 3.488 3.960 0.000 0.000 0.356 96 G HA3 -0.472 3.488 3.960 0.000 0.000 0.356 96 G C 0.816 175.542 174.900 -0.289 0.000 1.164 96 G CA 2.081 46.833 45.100 -0.579 0.000 0.939 96 G HN 1.011 nan 8.290 nan 0.000 0.570 97 R N 0.900 121.288 120.500 -0.187 0.000 2.446 97 R HA 0.273 4.613 4.340 0.000 0.000 0.209 97 R C 1.139 177.362 176.300 -0.129 0.000 1.175 97 R CA 0.713 56.746 56.100 -0.112 0.000 1.154 97 R CB -1.378 28.899 30.300 -0.038 0.000 0.824 97 R HN 1.023 nan 8.270 nan 0.000 0.485 98 V N 2.351 122.124 119.914 -0.235 0.000 2.699 98 V HA -0.136 3.984 4.120 0.000 0.000 0.296 98 V C 0.501 176.467 176.094 -0.213 0.000 1.030 98 V CA 0.668 62.757 62.300 -0.351 0.000 1.219 98 V CB 0.009 31.566 31.823 -0.444 0.000 0.848 98 V HN 0.463 nan 8.190 nan 0.000 0.468 99 K N 5.899 126.194 120.400 -0.176 0.000 2.591 99 K HA 0.188 4.508 4.320 0.000 0.000 0.197 99 K C 1.008 177.549 176.600 -0.098 0.000 1.026 99 K CA 0.664 56.906 56.287 -0.075 0.000 1.127 99 K CB -0.405 32.123 32.500 0.047 0.000 0.871 99 K HN 0.892 nan 8.250 nan 0.000 0.507 100 A N 2.796 125.530 122.820 -0.142 0.000 2.802 100 A HA -0.044 4.276 4.320 0.000 0.000 0.291 100 A C 0.527 178.085 177.584 -0.044 0.000 1.609 100 A CA 0.231 52.219 52.037 -0.083 0.000 1.132 100 A CB -1.004 17.957 19.000 -0.065 0.000 0.930 100 A HN 0.305 nan 8.150 nan 0.000 0.583 101 L N -0.001 121.205 121.223 -0.028 0.000 2.322 101 L HA 0.811 5.151 4.340 0.000 0.000 0.279 101 L C 0.757 177.627 176.870 0.000 0.000 1.036 101 L CA -0.175 54.661 54.840 -0.007 0.000 0.807 101 L CB -0.218 41.847 42.059 0.010 0.000 1.226 101 L HN 0.438 nan 8.230 nan 0.000 0.433 102 A N 3.068 125.889 122.820 0.001 0.000 1.836 102 A HA -0.081 4.239 4.320 0.000 0.000 0.212 102 A C 1.710 179.299 177.584 0.009 0.000 1.243 102 A CA 1.280 53.319 52.037 0.004 0.000 0.620 102 A CB -0.680 18.321 19.000 0.002 0.000 0.889 102 A HN 0.895 nan 8.150 nan 0.000 0.463 103 E N -0.077 120.129 120.200 0.010 0.000 2.330 103 E HA -0.261 4.089 4.350 0.000 0.000 0.239 103 E C 1.425 178.036 176.600 0.020 0.000 1.097 103 E CA 1.456 57.864 56.400 0.014 0.000 1.031 103 E CB -1.926 27.782 29.700 0.015 0.000 0.885 103 E HN 0.629 nan 8.360 nan 0.000 0.479 104 G N 0.988 109.804 108.800 0.027 0.000 2.401 104 G HA2 0.143 4.103 3.960 0.000 0.000 0.288 104 G HA3 0.143 4.103 3.960 0.000 0.000 0.288 104 G C 0.642 175.561 174.900 0.031 0.000 0.917 104 G CA 0.495 45.617 45.100 0.036 0.000 1.610 104 G HN 0.359 nan 8.290 nan 0.000 0.439 105 A N 3.577 126.413 122.820 0.026 0.000 2.281 105 A HA 0.125 4.445 4.320 0.000 0.000 0.231 105 A C 2.127 179.726 177.584 0.025 0.000 1.317 105 A CA -0.033 52.017 52.037 0.022 0.000 0.959 105 A CB -0.187 18.823 19.000 0.017 0.000 0.900 105 A HN 0.593 nan 8.150 nan 0.000 0.497 106 R N 0.397 120.918 120.500 0.036 0.000 2.313 106 R HA 0.041 4.381 4.340 0.000 0.000 0.199 106 R C -0.122 176.201 176.300 0.037 0.000 0.958 106 R CA 0.953 57.078 56.100 0.042 0.000 1.047 106 R CB -0.572 29.766 30.300 0.064 0.000 0.955 106 R HN 0.496 nan 8.270 nan 0.000 0.481 107 E N -2.497 117.719 120.200 0.027 0.000 9.197 107 E HA -0.192 4.158 4.350 0.000 0.000 0.478 107 E C 0.400 177.008 176.600 0.013 0.000 1.409 107 E CA 2.050 58.460 56.400 0.015 0.000 2.454 107 E CB -1.211 28.495 29.700 0.010 0.000 1.029 107 E HN 0.337 nan 8.360 nan 0.000 0.289 108 G N -0.795 107.999 108.800 -0.009 0.000 2.317 108 G HA2 0.162 4.122 3.960 0.000 0.000 0.227 108 G HA3 0.162 4.122 3.960 0.000 0.000 0.227 108 G C 0.985 175.869 174.900 -0.026 0.000 1.042 108 G CA 0.745 45.823 45.100 -0.037 0.000 0.623 108 G HN 1.757 nan 8.290 nan 0.000 0.509 109 G N 0.000 108.794 108.800 -0.011 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925