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 3kiy_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 0.000 176.763 176.600 0.272 0.000 0.988 11 K CA 0.000 56.379 56.287 0.154 0.000 0.838 11 K CB 0.000 32.585 32.500 0.142 0.000 1.064 12 F N 1.666 121.621 119.950 0.009 0.000 2.797 12 F HA 0.070 4.597 4.527 -0.000 0.000 0.302 12 F C 1.724 177.534 175.800 0.017 0.000 1.130 12 F CA -0.270 57.739 58.000 0.015 0.000 1.387 12 F CB -0.198 38.815 39.000 0.022 0.000 1.107 12 F HN 0.830 nan 8.300 nan 0.000 0.577 13 R N 0.685 121.273 120.500 0.147 0.000 3.110 13 R HA -0.386 3.954 4.340 -0.000 0.000 0.325 13 R C 0.789 176.964 176.300 -0.208 0.000 0.816 13 R CA 2.074 58.142 56.100 -0.052 0.000 0.429 13 R CB -2.534 27.770 30.300 0.008 0.000 0.588 13 R HN 0.257 nan 8.270 nan 0.000 0.271 14 V N 1.786 121.626 119.914 -0.123 0.000 5.500 14 V HA -0.248 3.872 4.120 -0.000 0.000 0.218 14 V C 0.299 176.306 176.094 -0.146 0.000 0.706 14 V CA 2.137 64.371 62.300 -0.109 0.000 0.574 14 V CB -1.530 30.239 31.823 -0.090 0.000 0.227 14 V HN 0.400 nan 8.190 nan 0.000 0.528 15 R N 1.476 121.900 120.500 -0.126 0.000 3.570 15 R HA 0.266 4.606 4.340 -0.000 0.000 0.233 15 R C 1.121 177.348 176.300 -0.122 0.000 1.492 15 R CA 0.364 56.382 56.100 -0.137 0.000 1.504 15 R CB -0.221 30.010 30.300 -0.114 0.000 1.314 15 R HN 0.849 nan 8.270 nan 0.000 0.687 16 N N 0.333 118.945 118.700 -0.147 0.000 2.461 16 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 16 N C 0.981 176.379 175.510 -0.187 0.000 1.134 16 N CA 0.058 53.018 53.050 -0.150 0.000 0.878 16 N CB 0.151 38.536 38.487 -0.171 0.000 0.972 16 N HN 0.361 nan 8.380 nan 0.000 0.456 17 R N -0.255 120.125 120.500 -0.200 0.000 2.323 17 R HA 0.175 4.515 4.340 -0.000 0.000 0.198 17 R C 1.239 177.458 176.300 -0.135 0.000 0.988 17 R CA 0.517 56.501 56.100 -0.194 0.000 1.041 17 R CB -0.385 29.796 30.300 -0.198 0.000 0.926 17 R HN 0.362 nan 8.270 nan 0.000 0.476 18 I N 0.551 121.052 120.570 -0.115 0.000 3.860 18 I HA 0.029 4.199 4.170 -0.000 0.000 0.319 18 I C 1.223 177.295 176.117 -0.074 0.000 1.279 18 I CA 0.024 61.274 61.300 -0.084 0.000 1.220 18 I CB 0.262 38.219 38.000 -0.072 0.000 1.027 18 I HN 0.118 nan 8.210 nan 0.000 0.428 19 K N 1.472 121.821 120.400 -0.086 0.000 2.589 19 K HA 0.061 4.381 4.320 -0.000 0.000 0.204 19 K C -0.118 176.440 176.600 -0.069 0.000 1.029 19 K CA -0.260 55.984 56.287 -0.072 0.000 1.177 19 K CB 0.117 32.569 32.500 -0.079 0.000 0.902 19 K HN 0.023 nan 8.250 nan 0.000 0.501 20 R N 1.188 121.646 120.500 -0.071 0.000 2.210 20 R HA 0.133 4.473 4.340 -0.000 0.000 0.338 20 R C -0.825 175.449 176.300 -0.043 0.000 1.062 20 R CA 0.069 56.132 56.100 -0.061 0.000 0.902 20 R CB 1.063 31.322 30.300 -0.068 0.000 1.050 20 R HN 0.030 nan 8.270 nan 0.000 0.461 21 T N 0.096 114.629 114.554 -0.036 0.000 3.078 21 T HA 0.475 4.825 4.350 -0.000 0.000 0.328 21 T C 0.370 175.059 174.700 -0.020 0.000 0.987 21 T CA -0.547 61.537 62.100 -0.026 0.000 1.049 21 T CB 1.578 70.431 68.868 -0.024 0.000 1.011 21 T HN 0.682 nan 8.240 nan 0.000 0.463 22 G N 2.826 111.617 108.800 -0.016 0.000 2.334 22 G HA2 0.019 3.979 3.960 -0.000 0.000 0.222 22 G HA3 0.019 3.979 3.960 -0.000 0.000 0.222 22 G C 0.065 174.960 174.900 -0.007 0.000 1.077 22 G CA -0.802 44.292 45.100 -0.010 0.000 0.861 22 G HN 0.730 nan 8.290 nan 0.000 0.508 23 R N -1.668 118.826 120.500 -0.010 0.000 3.334 23 R HA -0.158 4.182 4.340 -0.000 0.000 0.654 23 R C 0.607 176.906 176.300 -0.002 0.000 0.242 23 R CA 0.786 56.882 56.100 -0.006 0.000 2.008 23 R CB -0.504 29.794 30.300 -0.002 0.000 0.823 23 R HN 1.132 nan 8.270 nan 0.000 0.638 24 L N -0.748 120.476 121.223 0.002 0.000 3.147 24 L HA -0.231 4.109 4.340 -0.000 0.000 0.550 24 L C 0.495 177.374 176.870 0.014 0.000 1.001 24 L CA 1.438 56.285 54.840 0.012 0.000 1.283 24 L CB -1.171 40.900 42.059 0.020 0.000 1.248 24 L HN 0.710 nan 8.230 nan 0.000 0.613 25 R N 3.970 124.474 120.500 0.008 0.000 2.445 25 R HA 0.580 4.920 4.340 -0.000 0.000 0.308 25 R C 0.068 176.382 176.300 0.023 0.000 0.961 25 R CA -0.871 55.227 56.100 -0.004 0.000 0.862 25 R CB 0.930 31.206 30.300 -0.040 0.000 1.144 25 R HN 0.608 nan 8.270 nan 0.000 0.447 26 L N 3.758 125.012 121.223 0.053 0.000 2.648 26 L HA 0.168 4.508 4.340 -0.000 0.000 0.238 26 L C 0.102 176.994 176.870 0.036 0.000 1.316 26 L CA -0.107 54.812 54.840 0.131 0.000 1.241 26 L CB 0.763 43.050 42.059 0.380 0.000 1.499 26 L HN 0.659 nan 8.230 nan 0.000 0.411 27 S N 0.719 116.416 115.700 -0.006 0.000 2.711 27 S HA 0.093 4.563 4.470 -0.000 0.000 0.335 27 S C 0.300 174.929 174.600 0.048 0.000 1.175 27 S CA -0.444 57.732 58.200 -0.039 0.000 1.372 27 S CB -0.297 62.878 63.200 -0.042 0.000 1.337 27 S HN 0.217 nan 8.310 nan 0.000 0.572 28 V N 6.045 125.990 119.914 0.052 0.000 3.083 28 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 28 V C -0.062 176.180 176.094 0.247 0.000 1.077 28 V CA -0.575 61.840 62.300 0.193 0.000 1.073 28 V CB 1.272 33.249 31.823 0.258 0.000 1.081 28 V HN 0.778 nan 8.190 nan 0.000 0.474 29 F N 2.619 122.630 119.950 0.102 0.000 2.653 29 F HA 0.612 5.139 4.527 0.000 0.000 0.327 29 F C -0.284 175.585 175.800 0.115 0.000 1.195 29 F CA -1.129 56.906 58.000 0.058 0.000 0.993 29 F CB 1.218 40.195 39.000 -0.039 0.000 1.259 29 F HN 0.424 nan 8.300 nan 0.000 0.478 30 R N 3.473 124.152 120.500 0.300 0.000 2.457 30 R HA 0.588 4.928 4.340 -0.000 0.000 0.284 30 R C -1.311 174.873 176.300 -0.195 0.000 1.024 30 R CA -0.213 55.918 56.100 0.051 0.000 1.025 30 R CB 1.694 32.075 30.300 0.135 0.000 1.063 30 R HN 0.563 nan 8.270 nan 0.000 0.493 31 S N 3.609 119.204 115.700 -0.175 0.000 2.572 31 S HA 0.271 4.741 4.470 -0.000 0.000 0.274 31 S C 0.779 175.338 174.600 -0.068 0.000 1.150 31 S CA -0.776 57.308 58.200 -0.192 0.000 0.944 31 S CB 0.826 63.845 63.200 -0.302 0.000 1.071 31 S HN 0.668 nan 8.310 nan 0.000 0.479 32 L N 3.525 124.721 121.223 -0.045 0.000 2.357 32 L HA -0.114 4.226 4.340 -0.000 0.000 0.220 32 L C 2.343 179.197 176.870 -0.027 0.000 1.123 32 L CA 1.332 56.159 54.840 -0.022 0.000 0.782 32 L CB -0.199 41.849 42.059 -0.018 0.000 0.910 32 L HN 0.706 nan 8.230 nan 0.000 0.442 33 K N -1.866 118.494 120.400 -0.067 0.000 2.225 33 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 33 K C 0.860 177.521 176.600 0.102 0.000 1.047 33 K CA 0.217 56.461 56.287 -0.072 0.000 0.970 33 K CB 0.331 32.661 32.500 -0.285 0.000 0.939 33 K HN 0.330 nan 8.250 nan 0.000 0.472 34 H N -1.509 117.549 119.070 -0.020 0.000 3.751 34 H HA 0.477 5.033 4.556 -0.000 0.000 0.287 34 H C -0.753 174.566 175.328 -0.014 0.000 1.629 34 H CA -0.861 55.166 56.048 -0.035 0.000 1.526 34 H CB 1.973 31.695 29.762 -0.067 0.000 1.032 34 H HN -0.028 nan 8.280 nan 0.000 0.828 35 I N 1.411 122.088 120.570 0.178 0.000 2.538 35 I HA 0.031 4.201 4.170 -0.000 0.000 0.244 35 I C -1.416 174.825 176.117 0.206 0.000 1.500 35 I CA -0.292 61.103 61.300 0.158 0.000 1.019 35 I CB -0.400 37.650 38.000 0.083 0.000 1.507 35 I HN 0.352 nan 8.210 nan 0.000 0.476 36 Y N 4.164 124.476 120.300 0.021 0.000 2.158 36 Y HA 0.708 5.258 4.550 0.000 0.000 0.365 36 Y C 0.966 176.950 175.900 0.141 0.000 1.301 36 Y CA -0.296 57.860 58.100 0.094 0.000 1.735 36 Y CB 0.351 38.910 38.460 0.165 0.000 1.509 36 Y HN 0.551 nan 8.280 nan 0.000 0.657 37 A N 0.512 123.531 122.820 0.333 0.000 2.472 37 A HA 0.493 4.813 4.320 -0.000 0.000 0.312 37 A C -1.352 176.343 177.584 0.186 0.000 1.023 37 A CA -0.988 51.195 52.037 0.244 0.000 0.938 37 A CB 0.254 19.384 19.000 0.216 0.000 1.176 37 A HN 0.711 nan 8.150 nan 0.000 0.366 38 Q N 1.751 121.644 119.800 0.155 0.000 2.451 38 Q HA 0.863 5.203 4.340 -0.000 0.000 0.281 38 Q C -1.345 174.707 176.000 0.087 0.000 1.099 38 Q CA -0.953 54.918 55.803 0.113 0.000 0.806 38 Q CB 2.319 31.118 28.738 0.102 0.000 1.419 38 Q HN 0.617 nan 8.270 nan 0.000 0.427 39 I N 3.013 123.625 120.570 0.070 0.000 2.359 39 I HA 0.360 4.530 4.170 -0.000 0.000 0.284 39 I C -0.434 175.705 176.117 0.036 0.000 1.018 39 I CA -0.726 60.607 61.300 0.056 0.000 1.173 39 I CB 0.788 38.823 38.000 0.058 0.000 1.326 39 I HN 0.553 nan 8.210 nan 0.000 0.462 40 I N 3.433 124.017 120.570 0.023 0.000 2.947 40 I HA 0.547 4.717 4.170 -0.000 0.000 0.314 40 I C -0.601 175.520 176.117 0.005 0.000 1.028 40 I CA -0.769 60.538 61.300 0.011 0.000 1.077 40 I CB 1.659 39.658 38.000 -0.002 0.000 1.274 40 I HN 0.381 nan 8.210 nan 0.000 0.485 41 D N 1.443 121.843 120.400 0.001 0.000 2.358 41 D HA 0.304 4.944 4.640 -0.000 0.000 0.253 41 D C -0.935 175.361 176.300 -0.007 0.000 1.288 41 D CA -0.359 53.640 54.000 -0.002 0.000 0.950 41 D CB 0.835 41.636 40.800 0.002 0.000 1.197 41 D HN 0.467 nan 8.370 nan 0.000 0.550 42 D N 1.664 122.056 120.400 -0.013 0.000 2.349 42 D HA 0.127 4.767 4.640 -0.000 0.000 0.239 42 D C 0.653 176.945 176.300 -0.013 0.000 1.315 42 D CA 0.332 54.322 54.000 -0.016 0.000 0.937 42 D CB 0.410 41.196 40.800 -0.023 0.000 1.133 42 D HN 0.430 nan 8.370 nan 0.000 0.489 43 E N -1.434 118.758 120.200 -0.014 0.000 3.916 43 E HA -0.276 4.074 4.350 -0.000 0.000 0.331 43 E C 0.491 177.086 176.600 -0.008 0.000 0.729 43 E CA 0.974 57.368 56.400 -0.011 0.000 1.222 43 E CB -0.548 29.146 29.700 -0.010 0.000 1.633 43 E HN 0.476 nan 8.360 nan 0.000 0.437 44 K N -1.815 118.581 120.400 -0.008 0.000 2.585 44 K HA 0.180 4.500 4.320 -0.000 0.000 0.210 44 K C 1.386 177.983 176.600 -0.005 0.000 1.504 44 K CA 0.568 56.852 56.287 -0.005 0.000 1.029 44 K CB 1.262 33.760 32.500 -0.003 0.000 1.332 44 K HN 0.146 nan 8.250 nan 0.000 0.569 45 G N 2.063 110.858 108.800 -0.008 0.000 2.353 45 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.258 45 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.258 45 G C 0.463 175.360 174.900 -0.005 0.000 1.013 45 G CA 0.805 45.899 45.100 -0.009 0.000 0.622 45 G HN 0.106 nan 8.290 nan 0.000 0.535 46 V N 1.685 121.599 119.914 -0.001 0.000 2.924 46 V HA 0.509 4.629 4.120 -0.000 0.000 0.305 46 V C 0.912 177.010 176.094 0.007 0.000 1.073 46 V CA 0.560 62.862 62.300 0.004 0.000 1.098 46 V CB 1.419 33.245 31.823 0.005 0.000 1.000 46 V HN 0.338 nan 8.190 nan 0.000 0.484 47 T N 4.537 119.098 114.554 0.012 0.000 2.829 47 T HA 0.485 4.835 4.350 -0.000 0.000 0.282 47 T C 0.628 175.341 174.700 0.021 0.000 0.990 47 T CA -0.412 61.700 62.100 0.019 0.000 1.028 47 T CB 1.611 70.495 68.868 0.026 0.000 0.951 47 T HN 0.353 nan 8.240 nan 0.000 0.460 48 L N 2.830 124.067 121.223 0.024 0.000 2.253 48 L HA 0.312 4.652 4.340 -0.000 0.000 0.205 48 L C 0.485 177.372 176.870 0.028 0.000 1.078 48 L CA 0.766 55.620 54.840 0.023 0.000 0.805 48 L CB -0.008 42.064 42.059 0.021 0.000 0.963 48 L HN 0.415 nan 8.230 nan 0.000 0.459 49 V N -1.737 118.198 119.914 0.035 0.000 3.130 49 V HA 0.769 4.889 4.120 -0.000 0.000 0.310 49 V C -0.882 175.243 176.094 0.053 0.000 1.158 49 V CA -0.665 61.658 62.300 0.040 0.000 1.029 49 V CB 2.187 34.034 31.823 0.039 0.000 1.057 49 V HN 0.170 nan 8.190 nan 0.000 0.436 50 S N 0.578 116.311 115.700 0.053 0.000 2.566 50 S HA 0.847 5.317 4.470 -0.000 0.000 0.273 50 S C -0.699 173.935 174.600 0.056 0.000 1.157 50 S CA -0.083 58.158 58.200 0.070 0.000 0.938 50 S CB 1.871 65.116 63.200 0.075 0.000 1.087 50 S HN 1.785 nan 8.310 nan 0.000 0.474 51 A N 2.078 124.937 122.820 0.064 0.000 3.409 51 A HA 0.694 5.014 4.320 -0.000 0.000 0.282 51 A C 0.114 177.709 177.584 0.018 0.000 1.064 51 A CA -0.620 51.437 52.037 0.032 0.000 0.889 51 A CB -0.059 18.959 19.000 0.031 0.000 1.251 51 A HN 0.751 nan 8.150 nan 0.000 0.538 52 S N -0.067 115.623 115.700 -0.016 0.000 2.596 52 S HA 0.306 4.776 4.470 -0.000 0.000 0.260 52 S C 1.508 175.980 174.600 -0.213 0.000 1.336 52 S CA 0.357 58.475 58.200 -0.136 0.000 0.993 52 S CB 1.324 64.355 63.200 -0.282 0.000 0.923 52 S HN 0.845 nan 8.310 nan 0.000 0.567 53 S N 0.139 115.637 115.700 -0.338 0.000 2.272 53 S HA 0.130 4.600 4.470 -0.000 0.000 0.161 53 S C 1.342 175.697 174.600 -0.409 0.000 1.293 53 S CA -0.025 57.990 58.200 -0.308 0.000 2.027 53 S CB -0.504 62.531 63.200 -0.276 0.000 0.565 53 S HN 0.568 nan 8.310 nan 0.000 0.364 54 L N 1.556 122.368 121.223 -0.685 0.000 2.749 54 L HA 0.198 4.538 4.340 -0.000 0.000 0.245 54 L C 1.547 178.120 176.870 -0.495 0.000 1.156 54 L CA 1.009 55.441 54.840 -0.680 0.000 0.890 54 L CB -1.227 40.163 42.059 -1.116 0.000 1.036 54 L HN 0.627 nan 8.230 nan 0.000 0.441 55 A N -1.160 121.390 122.820 -0.450 0.000 2.387 55 A HA 0.133 4.453 4.320 -0.000 0.000 0.234 55 A C 1.655 179.134 177.584 -0.174 0.000 1.253 55 A CA 0.044 51.916 52.037 -0.274 0.000 0.894 55 A CB 0.216 19.017 19.000 -0.331 0.000 0.963 55 A HN 0.461 nan 8.150 nan 0.000 0.508 56 L N -2.718 118.394 121.223 -0.185 0.000 3.227 56 L HA 0.345 4.685 4.340 -0.000 0.000 0.287 56 L C -1.075 175.727 176.870 -0.114 0.000 1.161 56 L CA 0.028 54.797 54.840 -0.118 0.000 1.048 56 L CB 0.615 42.612 42.059 -0.103 0.000 1.541 56 L HN -0.002 nan 8.230 nan 0.000 0.590 57 K N 1.093 121.399 120.400 -0.157 0.000 5.875 57 K HA -0.018 4.302 4.320 -0.000 0.000 0.758 57 K C -1.183 175.350 176.600 -0.112 0.000 2.396 57 K CA 0.837 57.044 56.287 -0.134 0.000 1.789 57 K CB -1.197 31.250 32.500 -0.089 0.000 2.723 57 K HN 0.254 nan 8.250 nan 0.000 0.169 58 L N 0.319 121.475 121.223 -0.112 0.000 3.118 58 L HA 0.363 4.703 4.340 -0.000 0.000 0.269 58 L C -0.275 176.553 176.870 -0.070 0.000 0.984 58 L CA -0.409 54.382 54.840 -0.082 0.000 1.013 58 L CB 0.983 42.994 42.059 -0.080 0.000 1.521 58 L HN 0.703 nan 8.230 nan 0.000 0.400 59 K N 0.232 120.602 120.400 -0.050 0.000 2.521 59 K HA -0.081 4.239 4.320 -0.000 0.000 0.262 59 K C 0.614 177.196 176.600 -0.030 0.000 1.011 59 K CA 1.546 57.811 56.287 -0.036 0.000 1.000 59 K CB 0.014 32.496 32.500 -0.030 0.000 0.817 59 K HN 0.919 nan 8.250 nan 0.000 0.492 60 G N 1.546 110.335 108.800 -0.019 0.000 3.434 60 G HA2 0.007 3.967 3.960 -0.000 0.000 0.258 60 G HA3 0.007 3.967 3.960 -0.000 0.000 0.258 60 G C -0.008 174.888 174.900 -0.007 0.000 1.128 60 G CA -0.178 44.916 45.100 -0.009 0.000 0.792 60 G HN 0.482 nan 8.290 nan 0.000 0.539 61 N N -0.210 118.483 118.700 -0.013 0.000 2.518 61 N HA 0.447 5.187 4.740 -0.000 0.000 0.284 61 N C 0.508 176.010 175.510 -0.014 0.000 1.230 61 N CA -0.537 52.505 53.050 -0.013 0.000 0.941 61 N CB 1.856 40.333 38.487 -0.017 0.000 1.219 61 N HN -0.198 nan 8.380 nan 0.000 0.560 62 K N -0.346 120.045 120.400 -0.016 0.000 2.831 62 K HA 0.086 4.406 4.320 -0.000 0.000 0.251 62 K C 1.759 178.343 176.600 -0.028 0.000 1.221 62 K CA 1.020 57.297 56.287 -0.016 0.000 0.976 62 K CB -1.374 31.119 32.500 -0.012 0.000 1.745 62 K HN 0.739 nan 8.250 nan 0.000 0.414 63 T N 0.752 115.282 114.554 -0.040 0.000 2.836 63 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 63 T C 1.478 176.149 174.700 -0.048 0.000 1.080 63 T CA 1.797 63.862 62.100 -0.058 0.000 1.128 63 T CB -0.160 68.661 68.868 -0.078 0.000 0.839 63 T HN 0.147 nan 8.240 nan 0.000 0.507 64 E N 0.609 120.787 120.200 -0.037 0.000 2.122 64 E HA 0.127 4.477 4.350 -0.000 0.000 0.190 64 E C 2.348 178.929 176.600 -0.031 0.000 0.977 64 E CA 0.562 56.943 56.400 -0.033 0.000 0.820 64 E CB -0.415 29.268 29.700 -0.027 0.000 0.770 64 E HN 0.403 nan 8.360 nan 0.000 0.462 65 V N 0.933 120.829 119.914 -0.030 0.000 2.809 65 V HA -0.137 3.983 4.120 -0.000 0.000 0.256 65 V C 1.992 178.069 176.094 -0.029 0.000 1.080 65 V CA 1.378 63.659 62.300 -0.032 0.000 1.102 65 V CB -0.620 31.181 31.823 -0.036 0.000 0.705 65 V HN 0.298 nan 8.190 nan 0.000 0.475 66 A N 0.472 123.276 122.820 -0.027 0.000 1.832 66 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 66 A C 2.329 179.898 177.584 -0.026 0.000 1.200 66 A CA 1.298 53.323 52.037 -0.020 0.000 0.610 66 A CB -0.513 18.470 19.000 -0.028 0.000 0.842 66 A HN 0.363 nan 8.150 nan 0.000 0.444 67 R N 0.130 120.609 120.500 -0.036 0.000 2.178 67 R HA -0.229 4.111 4.340 -0.000 0.000 0.257 67 R C 2.157 178.440 176.300 -0.028 0.000 1.163 67 R CA 2.079 58.158 56.100 -0.036 0.000 0.981 67 R CB -0.913 29.366 30.300 -0.036 0.000 0.878 67 R HN 0.800 nan 8.270 nan 0.000 0.454 68 Q N -0.393 119.391 119.800 -0.026 0.000 2.036 68 Q HA 0.009 4.349 4.340 -0.000 0.000 0.195 68 Q C 2.119 178.107 176.000 -0.021 0.000 0.971 68 Q CA 0.841 56.629 55.803 -0.024 0.000 0.826 68 Q CB -0.347 28.375 28.738 -0.027 0.000 0.896 68 Q HN 0.136 nan 8.270 nan 0.000 0.449 69 V N 1.470 121.371 119.914 -0.022 0.000 2.764 69 V HA -0.233 3.887 4.120 -0.000 0.000 0.261 69 V C 1.722 177.816 176.094 0.001 0.000 1.108 69 V CA 2.199 64.490 62.300 -0.015 0.000 1.129 69 V CB -0.820 30.995 31.823 -0.014 0.000 0.701 69 V HN 0.514 nan 8.190 nan 0.000 0.495 70 G N -0.124 108.675 108.800 -0.003 0.000 2.454 70 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.214 70 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.214 70 G C 1.518 176.417 174.900 -0.002 0.000 1.217 70 G CA 0.495 45.595 45.100 -0.001 0.000 0.799 70 G HN 0.499 nan 8.290 nan 0.000 0.538 71 R N 0.895 121.389 120.500 -0.010 0.000 2.355 71 R HA 0.033 4.373 4.340 -0.000 0.000 0.219 71 R C 2.604 178.902 176.300 -0.003 0.000 1.107 71 R CA 0.647 56.743 56.100 -0.007 0.000 1.021 71 R CB -0.216 30.078 30.300 -0.011 0.000 0.852 71 R HN 0.376 nan 8.270 nan 0.000 0.475 72 A N 1.204 124.022 122.820 -0.003 0.000 1.855 72 A HA -0.056 4.264 4.320 -0.000 0.000 0.213 72 A C 2.061 179.649 177.584 0.007 0.000 1.195 72 A CA 0.501 52.537 52.037 -0.002 0.000 0.610 72 A CB -0.387 18.608 19.000 -0.009 0.000 0.837 72 A HN 0.279 nan 8.150 nan 0.000 0.444 73 L N -0.504 120.730 121.223 0.018 0.000 2.027 73 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 73 L C 2.886 179.771 176.870 0.026 0.000 1.074 73 L CA 1.425 56.283 54.840 0.030 0.000 0.745 73 L CB -0.427 41.663 42.059 0.051 0.000 0.898 73 L HN 0.411 nan 8.230 nan 0.000 0.433 74 A N -0.267 122.566 122.820 0.022 0.000 1.903 74 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 74 A C 2.151 179.742 177.584 0.012 0.000 1.191 74 A CA 2.233 54.280 52.037 0.016 0.000 0.638 74 A CB -0.795 18.209 19.000 0.007 0.000 0.823 74 A HN 0.642 nan 8.150 nan 0.000 0.451 75 E N -0.126 120.078 120.200 0.008 0.000 2.012 75 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 75 E C 1.985 178.590 176.600 0.008 0.000 1.007 75 E CA 1.721 58.124 56.400 0.005 0.000 0.816 75 E CB -0.190 29.511 29.700 0.002 0.000 0.762 75 E HN 0.624 nan 8.360 nan 0.000 0.451 76 K N 0.161 120.567 120.400 0.010 0.000 2.160 76 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 76 K C 2.045 178.654 176.600 0.015 0.000 1.047 76 K CA 1.015 57.309 56.287 0.012 0.000 0.930 76 K CB -0.184 32.325 32.500 0.014 0.000 0.720 76 K HN 0.185 nan 8.250 nan 0.000 0.450 77 A N 1.754 124.585 122.820 0.018 0.000 1.821 77 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 77 A C 2.105 179.698 177.584 0.015 0.000 1.214 77 A CA 1.054 53.103 52.037 0.020 0.000 0.608 77 A CB -0.925 18.090 19.000 0.026 0.000 0.862 77 A HN 0.204 nan 8.150 nan 0.000 0.448 78 L N -0.641 120.590 121.223 0.013 0.000 2.211 78 L HA -0.327 4.013 4.340 -0.000 0.000 0.216 78 L C 2.929 179.804 176.870 0.008 0.000 1.092 78 L CA 1.184 56.030 54.840 0.010 0.000 0.767 78 L CB -0.335 41.728 42.059 0.007 0.000 0.894 78 L HN 0.531 nan 8.230 nan 0.000 0.437 79 A N -0.542 122.283 122.820 0.008 0.000 1.898 79 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 79 A C 2.074 179.663 177.584 0.008 0.000 1.181 79 A CA 1.274 53.315 52.037 0.007 0.000 0.620 79 A CB -0.501 18.503 19.000 0.007 0.000 0.819 79 A HN 0.428 nan 8.150 nan 0.000 0.442 80 L N -1.959 119.270 121.223 0.010 0.000 2.478 80 L HA 0.160 4.500 4.340 -0.000 0.000 0.223 80 L C 1.855 178.731 176.870 0.010 0.000 1.140 80 L CA 0.665 55.511 54.840 0.010 0.000 0.842 80 L CB 0.052 42.118 42.059 0.012 0.000 0.953 80 L HN 0.661 nan 8.230 nan 0.000 0.452 81 G N -0.461 108.345 108.800 0.010 0.000 3.131 81 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.198 81 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.198 81 G C 0.363 175.269 174.900 0.011 0.000 1.435 81 G CA -0.280 44.825 45.100 0.009 0.000 1.016 81 G HN -0.026 nan 8.290 nan 0.000 0.499 82 I N 3.176 123.754 120.570 0.013 0.000 3.266 82 I HA -0.168 4.002 4.170 -0.000 0.000 0.204 82 I C 1.755 177.881 176.117 0.016 0.000 0.991 82 I CA 1.232 62.542 61.300 0.017 0.000 2.484 82 I CB -0.822 37.191 38.000 0.022 0.000 1.054 82 I HN 0.391 nan 8.210 nan 0.000 0.523 83 K N 4.700 125.108 120.400 0.013 0.000 1.995 83 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 83 K C 0.821 177.430 176.600 0.014 0.000 1.041 83 K CA 1.099 57.393 56.287 0.012 0.000 0.942 83 K CB 0.355 32.861 32.500 0.009 0.000 0.731 83 K HN 0.775 nan 8.250 nan 0.000 0.439 84 Q N 0.183 119.992 119.800 0.015 0.000 2.387 84 Q HA 0.520 4.860 4.340 -0.000 0.000 0.273 84 Q C -0.387 175.627 176.000 0.024 0.000 1.089 84 Q CA -0.835 54.980 55.803 0.018 0.000 0.824 84 Q CB 2.323 31.069 28.738 0.014 0.000 1.367 84 Q HN 0.042 nan 8.270 nan 0.000 0.443 85 V N -3.010 116.924 119.914 0.033 0.000 3.098 85 V HA 0.961 5.081 4.120 -0.000 0.000 0.310 85 V C -1.577 174.549 176.094 0.054 0.000 1.515 85 V CA -0.615 61.709 62.300 0.040 0.000 1.020 85 V CB 1.119 32.973 31.823 0.051 0.000 1.053 85 V HN 1.082 nan 8.190 nan 0.000 0.476 86 A N 0.369 123.225 122.820 0.060 0.000 2.331 86 A HA 0.845 5.165 4.320 -0.000 0.000 0.320 86 A C -1.217 176.443 177.584 0.127 0.000 1.138 86 A CA -0.410 51.669 52.037 0.071 0.000 0.790 86 A CB 1.155 20.166 19.000 0.019 0.000 1.206 86 A HN 1.444 nan 8.150 nan 0.000 0.470 87 F N 3.067 123.012 119.950 -0.008 0.000 2.413 87 F HA 0.315 4.842 4.527 -0.000 0.000 0.359 87 F C 0.643 176.433 175.800 -0.016 0.000 1.122 87 F CA -0.631 57.376 58.000 0.011 0.000 1.160 87 F CB 0.500 39.528 39.000 0.047 0.000 1.146 87 F HN 0.797 nan 8.300 nan 0.000 0.514 88 D N 3.719 123.741 120.400 -0.630 0.000 2.166 88 D HA 0.122 4.762 4.640 -0.000 0.000 0.295 88 D C -0.244 175.584 176.300 -0.787 0.000 1.145 88 D CA 0.472 54.111 54.000 -0.602 0.000 0.901 88 D CB 0.249 40.851 40.800 -0.329 0.000 0.957 88 D HN 0.541 nan 8.370 nan 0.000 0.301 89 R N -1.086 119.129 120.500 -0.475 0.000 1.688 89 R HA -0.035 4.305 4.340 -0.000 0.000 0.399 89 R C 0.593 176.808 176.300 -0.141 0.000 1.219 89 R CA 0.878 56.842 56.100 -0.227 0.000 0.891 89 R CB -1.539 28.685 30.300 -0.126 0.000 2.839 89 R HN 0.486 nan 8.270 nan 0.000 0.493 90 G N 5.420 114.152 108.800 -0.113 0.000 2.833 90 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.186 90 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.186 90 G C -1.088 173.810 174.900 -0.004 0.000 1.437 90 G CA 0.622 45.645 45.100 -0.129 0.000 0.813 90 G HN 0.661 nan 8.290 nan 0.000 0.663 91 P HA -0.136 nan 4.420 nan 0.000 0.249 91 P C 1.136 178.570 177.300 0.224 0.000 1.227 91 P CA 1.171 64.297 63.100 0.042 0.000 0.753 91 P CB -0.552 31.110 31.700 -0.063 0.000 0.966 92 Y N 0.675 120.968 120.300 -0.011 0.000 1.837 92 Y HA -0.383 4.167 4.550 -0.000 0.000 0.148 92 Y C 1.196 177.163 175.900 0.112 0.000 1.041 92 Y CA 1.571 59.703 58.100 0.052 0.000 0.733 92 Y CB -2.244 36.227 38.460 0.018 0.000 0.619 92 Y HN 0.130 nan 8.280 nan 0.000 0.645 93 K N -0.855 118.959 120.400 -0.977 0.000 3.241 93 K HA -0.258 4.062 4.320 -0.000 0.000 0.270 93 K C -0.744 175.717 176.600 -0.231 0.000 1.118 93 K CA 1.013 56.933 56.287 -0.612 0.000 0.792 93 K CB -2.511 29.867 32.500 -0.205 0.000 1.283 93 K HN 0.788 nan 8.250 nan 0.000 0.480 94 Y N 1.925 122.031 120.300 -0.324 0.000 2.576 94 Y HA -0.026 4.524 4.550 0.000 0.000 0.419 94 Y C 0.445 176.416 175.900 0.118 0.000 1.280 94 Y CA 2.191 60.332 58.100 0.068 0.000 1.719 94 Y CB -0.280 38.271 38.460 0.153 0.000 1.171 94 Y HN 0.582 nan 8.280 nan 0.000 0.462 95 H N 2.507 121.384 119.070 -0.322 0.000 2.863 95 H HA 0.442 4.998 4.556 0.000 0.000 0.274 95 H C 1.056 176.259 175.328 -0.208 0.000 1.457 95 H CA -0.275 55.615 56.048 -0.264 0.000 1.151 95 H CB 0.391 30.079 29.762 -0.122 0.000 1.844 95 H HN 0.547 nan 8.280 nan 0.000 0.562 96 G N 1.369 109.350 108.800 -1.364 0.000 2.860 96 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.347 96 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.347 96 G C 1.162 175.841 174.900 -0.369 0.000 1.146 96 G CA 2.013 46.610 45.100 -0.839 0.000 1.064 96 G HN 0.975 nan 8.290 nan 0.000 0.857 97 R N 1.947 122.314 120.500 -0.221 0.000 2.387 97 R HA 0.133 4.473 4.340 -0.000 0.000 0.203 97 R C 0.719 176.960 176.300 -0.099 0.000 1.121 97 R CA 0.596 56.632 56.100 -0.108 0.000 1.129 97 R CB -1.991 28.296 30.300 -0.022 0.000 0.905 97 R HN 0.533 nan 8.270 nan 0.000 0.477 98 V N 3.219 123.015 119.914 -0.196 0.000 2.678 98 V HA -0.133 3.987 4.120 -0.000 0.000 0.304 98 V C 0.908 176.922 176.094 -0.133 0.000 1.086 98 V CA 0.974 63.142 62.300 -0.221 0.000 1.246 98 V CB 0.077 31.691 31.823 -0.349 0.000 0.861 98 V HN 0.310 nan 8.190 nan 0.000 0.491 99 K N 4.843 125.160 120.400 -0.139 0.000 3.173 99 K HA 0.301 4.621 4.320 -0.000 0.000 0.255 99 K C 0.935 177.456 176.600 -0.131 0.000 1.235 99 K CA 0.100 56.311 56.287 -0.127 0.000 1.250 99 K CB 0.206 32.613 32.500 -0.155 0.000 1.382 99 K HN 0.742 nan 8.250 nan 0.000 0.421 100 A N 1.705 124.473 122.820 -0.087 0.000 2.510 100 A HA 0.015 4.335 4.320 -0.000 0.000 0.232 100 A C 0.596 178.155 177.584 -0.043 0.000 1.715 100 A CA -0.142 51.868 52.037 -0.045 0.000 1.612 100 A CB -1.203 17.787 19.000 -0.017 0.000 0.795 100 A HN 0.379 nan 8.150 nan 0.000 0.637 101 L N -3.139 118.049 121.223 -0.058 0.000 2.418 101 L HA 0.791 5.131 4.340 -0.000 0.000 0.265 101 L C 0.743 177.594 176.870 -0.032 0.000 1.143 101 L CA -0.687 54.128 54.840 -0.041 0.000 0.809 101 L CB -0.878 41.156 42.059 -0.041 0.000 1.124 101 L HN 0.222 nan 8.230 nan 0.000 0.456 102 A N 0.174 122.981 122.820 -0.021 0.000 2.933 102 A HA 0.403 4.723 4.320 -0.000 0.000 0.186 102 A C 0.783 178.359 177.584 -0.013 0.000 2.018 102 A CA 0.746 52.775 52.037 -0.015 0.000 0.978 102 A CB -0.512 18.482 19.000 -0.010 0.000 1.847 102 A HN 0.941 nan 8.150 nan 0.000 0.825 103 E N -2.059 118.137 120.200 -0.008 0.000 3.180 103 E HA -0.219 4.131 4.350 -0.000 0.000 0.321 103 E C 0.824 177.423 176.600 -0.001 0.000 1.452 103 E CA 1.379 57.776 56.400 -0.004 0.000 1.710 103 E CB -1.954 27.744 29.700 -0.003 0.000 1.867 103 E HN 1.579 nan 8.360 nan 0.000 0.513 104 G N 0.432 109.234 108.800 0.003 0.000 2.241 104 G HA2 0.162 4.122 3.960 -0.000 0.000 0.235 104 G HA3 0.162 4.122 3.960 -0.000 0.000 0.235 104 G C 0.490 175.393 174.900 0.005 0.000 1.127 104 G CA 0.775 45.880 45.100 0.009 0.000 0.867 104 G HN 0.696 nan 8.290 nan 0.000 0.473 105 A N 3.421 126.246 122.820 0.009 0.000 2.734 105 A HA 0.235 4.555 4.320 -0.000 0.000 0.279 105 A C 1.987 179.578 177.584 0.012 0.000 1.386 105 A CA -0.228 51.813 52.037 0.007 0.000 0.987 105 A CB -0.185 18.819 19.000 0.006 0.000 1.041 105 A HN 0.667 nan 8.150 nan 0.000 0.569 106 R N 0.927 121.437 120.500 0.017 0.000 2.357 106 R HA -0.059 4.281 4.340 -0.000 0.000 0.202 106 R C -0.119 176.192 176.300 0.019 0.000 1.047 106 R CA 0.998 57.117 56.100 0.031 0.000 1.034 106 R CB -0.717 29.617 30.300 0.057 0.000 0.875 106 R HN 0.605 nan 8.270 nan 0.000 0.473 107 E N -1.147 119.056 120.200 0.004 0.000 7.804 107 E HA -0.174 4.176 4.350 -0.000 0.000 0.466 107 E C -0.028 176.564 176.600 -0.013 0.000 0.570 107 E CA 1.513 57.911 56.400 -0.003 0.000 0.997 107 E CB -0.860 28.840 29.700 -0.000 0.000 0.977 107 E HN 0.608 nan 8.360 nan 0.000 0.297 108 G N 0.000 108.791 108.800 -0.014 0.000 5.446 108 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925