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 2dqd_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.271 176.300 -0.048 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 1 D CB 0.000 40.748 40.800 -0.087 0.000 0.688 2 I N 1.125 121.662 120.570 -0.056 0.000 2.471 2 I HA 0.199 4.370 4.170 0.002 0.000 0.286 2 I C 0.093 176.181 176.117 -0.048 0.000 1.079 2 I CA -0.362 60.913 61.300 -0.043 0.000 1.398 2 I CB 0.700 38.672 38.000 -0.047 0.000 1.403 2 I HN 0.003 nan 8.210 nan 0.000 0.530 3 V N 7.929 127.827 119.914 -0.027 0.000 2.427 3 V HA 0.362 4.483 4.120 0.002 0.000 0.286 3 V C 0.119 176.206 176.094 -0.011 0.000 1.034 3 V CA -0.575 61.715 62.300 -0.017 0.000 0.893 3 V CB 1.531 33.353 31.823 -0.002 0.000 0.982 3 V HN 0.452 nan 8.190 nan 0.000 0.452 4 L N 4.414 125.630 121.223 -0.011 0.000 2.287 4 L HA 0.543 4.884 4.340 0.002 0.000 0.287 4 L C 0.005 176.894 176.870 0.032 0.000 1.022 4 L CA -0.193 54.641 54.840 -0.009 0.000 0.814 4 L CB 1.840 43.865 42.059 -0.056 0.000 1.217 4 L HN 0.569 nan 8.230 nan 0.000 0.420 5 T N 2.793 117.376 114.554 0.047 0.000 2.772 5 T HA 0.365 4.716 4.350 0.002 0.000 0.288 5 T C -0.299 174.455 174.700 0.090 0.000 0.994 5 T CA -0.523 61.617 62.100 0.066 0.000 0.951 5 T CB 1.356 70.259 68.868 0.059 0.000 0.933 5 T HN 0.479 nan 8.240 nan 0.000 0.447 6 Q N 1.889 121.751 119.800 0.104 0.000 2.245 6 Q HA 0.704 5.045 4.340 0.002 0.000 0.256 6 Q C -0.421 175.646 176.000 0.113 0.000 0.942 6 Q CA -0.792 55.093 55.803 0.136 0.000 0.896 6 Q CB 1.741 30.574 28.738 0.159 0.000 1.272 6 Q HN 0.807 nan 8.270 nan 0.000 0.442 7 S N 0.950 116.722 115.700 0.121 0.000 2.537 7 S HA 0.646 5.117 4.470 0.002 0.000 0.270 7 S C -2.901 171.747 174.600 0.079 0.000 1.142 7 S CA -1.329 56.922 58.200 0.086 0.000 0.870 7 S CB 1.987 65.230 63.200 0.071 0.000 1.112 7 S HN 0.349 nan 8.310 nan 0.000 0.466 8 P HA 0.379 nan 4.420 nan 0.000 0.276 8 P C 0.776 178.106 177.300 0.050 0.000 1.261 8 P CA -0.415 62.712 63.100 0.045 0.000 0.800 8 P CB 0.855 32.573 31.700 0.030 0.000 1.066 9 A N 1.331 124.177 122.820 0.043 0.000 1.969 9 A HA 0.035 4.356 4.320 0.002 0.000 0.218 9 A C 1.074 178.679 177.584 0.035 0.000 1.169 9 A CA 1.801 53.863 52.037 0.041 0.000 0.635 9 A CB -1.123 17.899 19.000 0.038 0.000 0.810 9 A HN 0.740 nan 8.150 nan 0.000 0.445 10 T N -3.239 111.334 114.554 0.032 0.000 2.933 10 T HA 0.617 4.968 4.350 0.002 0.000 0.305 10 T C -1.042 173.676 174.700 0.029 0.000 1.092 10 T CA -0.548 61.571 62.100 0.032 0.000 1.008 10 T CB 1.501 70.382 68.868 0.023 0.000 1.102 10 T HN 0.438 nan 8.240 nan 0.000 0.469 11 L N 1.715 122.959 121.223 0.036 0.000 2.476 11 L HA 0.670 5.011 4.340 0.002 0.000 0.269 11 L C -0.992 175.902 176.870 0.040 0.000 0.965 11 L CA -0.440 54.418 54.840 0.030 0.000 0.845 11 L CB 2.103 44.175 42.059 0.022 0.000 1.259 11 L HN 0.873 nan 8.230 nan 0.000 0.403 12 S N 3.307 119.020 115.700 0.021 0.000 2.489 12 S HA 0.762 5.233 4.470 0.002 0.000 0.291 12 S C -0.847 173.775 174.600 0.036 0.000 1.151 12 S CA -0.474 57.732 58.200 0.010 0.000 1.082 12 S CB 1.990 65.177 63.200 -0.021 0.000 1.019 12 S HN 0.470 nan 8.310 nan 0.000 0.492 13 V N 2.653 122.615 119.914 0.081 0.000 3.147 13 V HA 0.578 4.699 4.120 0.002 0.000 0.306 13 V C -0.850 175.336 176.094 0.152 0.000 1.209 13 V CA -0.482 61.881 62.300 0.105 0.000 1.023 13 V CB 2.592 34.483 31.823 0.113 0.000 1.059 13 V HN 0.850 nan 8.190 nan 0.000 0.435 14 T N 6.395 121.011 114.554 0.103 0.000 2.806 14 T HA 0.470 4.821 4.350 0.002 0.000 0.290 14 T C -2.745 172.025 174.700 0.117 0.000 0.966 14 T CA -0.879 61.287 62.100 0.109 0.000 1.060 14 T CB 1.422 70.320 68.868 0.051 0.000 0.927 14 T HN 0.576 nan 8.240 nan 0.000 0.485 15 P HA 0.178 nan 4.420 nan 0.000 0.264 15 P C 1.044 178.352 177.300 0.012 0.000 1.183 15 P CA 1.053 64.193 63.100 0.067 0.000 0.763 15 P CB 0.319 32.070 31.700 0.084 0.000 0.807 16 G N 1.866 110.646 108.800 -0.033 0.000 2.284 16 G HA2 -0.185 3.776 3.960 0.002 0.000 0.216 16 G HA3 -0.185 3.776 3.960 0.002 0.000 0.216 16 G C 0.341 175.214 174.900 -0.045 0.000 1.009 16 G CA -0.459 44.618 45.100 -0.038 0.000 0.625 16 G HN 0.535 nan 8.290 nan 0.000 0.501 17 N N 0.917 119.596 118.700 -0.034 0.000 2.463 17 N HA 0.629 5.370 4.740 0.002 0.000 0.270 17 N C -0.128 175.341 175.510 -0.069 0.000 1.205 17 N CA 0.262 53.289 53.050 -0.039 0.000 0.974 17 N CB 1.402 39.879 38.487 -0.016 0.000 1.197 17 N HN 0.289 nan 8.380 nan 0.000 0.504 18 S N -0.235 115.420 115.700 -0.075 0.000 2.651 18 S HA 0.717 5.188 4.470 0.002 0.000 0.291 18 S C -0.011 174.531 174.600 -0.098 0.000 1.141 18 S CA -0.766 57.370 58.200 -0.107 0.000 1.027 18 S CB 1.512 64.649 63.200 -0.104 0.000 1.043 18 S HN 0.426 nan 8.310 nan 0.000 0.530 19 V N -1.209 118.626 119.914 -0.131 0.000 3.188 19 V HA 0.919 5.040 4.120 0.002 0.000 0.305 19 V C -0.833 175.169 176.094 -0.152 0.000 1.232 19 V CA -0.683 61.545 62.300 -0.121 0.000 1.043 19 V CB 1.876 33.628 31.823 -0.117 0.000 1.068 19 V HN 0.705 nan 8.190 nan 0.000 0.439 20 S N 2.081 117.703 115.700 -0.130 0.000 2.571 20 S HA 0.804 5.275 4.470 0.002 0.000 0.284 20 S C -0.880 173.644 174.600 -0.126 0.000 1.128 20 S CA -0.638 57.477 58.200 -0.143 0.000 0.970 20 S CB 1.386 64.530 63.200 -0.093 0.000 1.039 20 S HN 0.779 nan 8.310 nan 0.000 0.485 21 L N 2.052 123.166 121.223 -0.182 0.000 2.329 21 L HA 0.669 5.010 4.340 0.002 0.000 0.279 21 L C 0.204 177.105 176.870 0.053 0.000 1.014 21 L CA -0.675 54.109 54.840 -0.093 0.000 0.814 21 L CB 1.850 43.806 42.059 -0.172 0.000 1.257 21 L HN 0.577 nan 8.230 nan 0.000 0.424 22 S N 1.519 117.322 115.700 0.170 0.000 2.565 22 S HA 0.573 5.044 4.470 0.002 0.000 0.290 22 S C -0.853 173.971 174.600 0.373 0.000 1.150 22 S CA -0.441 57.916 58.200 0.261 0.000 1.058 22 S CB 1.402 64.693 63.200 0.152 0.000 1.032 22 S HN 0.754 nan 8.310 nan 0.000 0.510 23 c N 6.006 124.841 118.600 0.392 0.000 2.599 23 c HA 0.669 5.240 4.570 0.002 0.000 0.354 23 c C -0.707 173.531 174.090 0.247 0.000 1.092 23 c CA -0.645 55.835 56.329 0.251 0.000 1.280 23 c CB 0.332 42.871 42.510 0.048 0.000 1.829 23 c HN 1.070 nan 8.230 nan 0.000 0.454 24 R N 4.545 125.144 120.500 0.164 0.000 2.494 24 R HA 0.782 5.123 4.340 0.002 0.000 0.305 24 R C -0.418 175.949 176.300 0.112 0.000 0.959 24 R CA -0.126 56.069 56.100 0.158 0.000 0.864 24 R CB 1.653 32.017 30.300 0.106 0.000 1.159 24 R HN 0.894 nan 8.270 nan 0.000 0.446 25 A N 2.007 124.909 122.820 0.135 0.000 2.303 25 A HA 0.271 4.592 4.320 0.002 0.000 0.317 25 A C 0.935 178.553 177.584 0.058 0.000 1.149 25 A CA -0.372 51.709 52.037 0.074 0.000 0.822 25 A CB 1.243 20.294 19.000 0.085 0.000 1.131 25 A HN 0.961 nan 8.150 nan 0.000 0.493 26 S N 0.619 116.337 115.700 0.030 0.000 2.474 26 S HA -0.015 4.456 4.470 0.002 0.000 0.235 26 S C 0.575 175.191 174.600 0.027 0.000 0.997 26 S CA 1.130 59.345 58.200 0.025 0.000 0.949 26 S CB -0.529 62.678 63.200 0.012 0.000 0.766 26 S HN 0.947 nan 8.310 nan 0.000 0.517 27 Q N -0.510 119.310 119.800 0.033 0.000 2.534 27 Q HA 0.580 4.921 4.340 0.002 0.000 0.290 27 Q C -1.034 174.999 176.000 0.055 0.000 0.991 27 Q CA -0.908 54.916 55.803 0.036 0.000 0.783 27 Q CB 1.018 29.771 28.738 0.026 0.000 1.470 27 Q HN -0.019 nan 8.270 nan 0.000 0.406 28 S N 0.525 116.259 115.700 0.056 0.000 2.552 28 S HA 0.207 4.678 4.470 0.002 0.000 0.289 28 S C 0.592 175.242 174.600 0.082 0.000 1.304 28 S CA -0.169 58.078 58.200 0.078 0.000 1.063 28 S CB -0.162 63.073 63.200 0.058 0.000 0.848 28 S HN 0.601 nan 8.310 nan 0.000 0.499 29 I N 2.137 122.782 120.570 0.125 0.000 3.966 29 I HA 0.480 4.651 4.170 0.002 0.000 0.324 29 I C 1.030 177.220 176.117 0.121 0.000 1.517 29 I CA -0.285 61.064 61.300 0.081 0.000 1.117 29 I CB -0.467 37.524 38.000 -0.014 0.000 1.190 29 I HN 0.840 nan 8.210 nan 0.000 0.466 30 G N 4.106 113.002 108.800 0.160 0.000 2.620 30 G HA2 -0.443 3.518 3.960 0.002 0.000 0.315 30 G HA3 -0.443 3.518 3.960 0.002 0.000 0.315 30 G C 0.579 175.633 174.900 0.258 0.000 1.179 30 G CA 0.998 46.193 45.100 0.158 0.000 0.971 30 G HN 0.747 nan 8.290 nan 0.000 0.544 31 N N 1.278 120.101 118.700 0.206 0.000 2.200 31 N HA 0.083 4.824 4.740 0.002 0.000 0.224 31 N C 0.209 175.812 175.510 0.155 0.000 1.179 31 N CA 0.273 53.477 53.050 0.258 0.000 0.877 31 N CB -0.183 38.430 38.487 0.210 0.000 1.072 31 N HN 0.476 nan 8.380 nan 0.000 0.519 32 N N 1.524 120.248 118.700 0.040 0.000 3.243 32 N HA 0.057 4.798 4.740 0.002 0.000 0.310 32 N C -0.941 174.169 175.510 -0.667 0.000 1.313 32 N CA 0.039 53.010 53.050 -0.132 0.000 1.204 32 N CB 0.501 38.997 38.487 0.014 0.000 1.483 32 N HN 0.295 nan 8.380 nan 0.000 0.553 33 L N 2.028 122.694 121.223 -0.928 0.000 2.409 33 L HA 0.388 4.729 4.340 0.002 0.000 0.272 33 L C -1.027 175.164 176.870 -1.132 0.000 0.980 33 L CA -0.411 53.730 54.840 -1.166 0.000 0.826 33 L CB 1.440 42.584 42.059 -1.525 0.000 1.268 33 L HN 0.295 nan 8.230 nan 0.000 0.407 34 H N 2.919 121.666 119.070 -0.538 0.000 2.621 34 H HA 0.374 4.931 4.556 0.002 0.000 0.360 34 H C -1.487 173.597 175.328 -0.408 0.000 1.163 34 H CA -0.449 55.360 56.048 -0.399 0.000 1.194 34 H CB 1.438 30.980 29.762 -0.367 0.000 1.649 34 H HN 0.576 nan 8.280 nan 0.000 0.532 35 W N 1.340 122.611 121.300 -0.048 0.000 2.587 35 W HA 0.417 5.078 4.660 0.001 0.000 0.324 35 W C -0.875 175.575 176.519 -0.115 0.000 1.040 35 W CA -0.526 56.835 57.345 0.026 0.000 1.222 35 W CB 1.078 30.569 29.460 0.052 0.000 1.381 35 W HN 0.413 nan 8.180 nan 0.000 0.483 36 Y N 1.438 121.985 120.300 0.412 0.000 2.485 36 Y HA 0.355 4.906 4.550 0.001 0.000 0.345 36 Y C 0.059 176.072 175.900 0.188 0.000 0.998 36 Y CA -1.181 57.074 58.100 0.259 0.000 1.059 36 Y CB 2.258 40.874 38.460 0.259 0.000 1.234 36 Y HN 0.302 nan 8.280 nan 0.000 0.461 37 Q N 2.709 122.596 119.800 0.146 0.000 2.309 37 Q HA 0.486 4.827 4.340 0.002 0.000 0.264 37 Q C -1.623 174.351 176.000 -0.044 0.000 1.008 37 Q CA -0.870 54.797 55.803 -0.226 0.000 0.853 37 Q CB 2.108 30.638 28.738 -0.347 0.000 1.314 37 Q HN 0.801 nan 8.270 nan 0.000 0.448 38 Q N 2.877 122.621 119.800 -0.094 0.000 2.268 38 Q HA 0.382 4.723 4.340 0.002 0.000 0.266 38 Q C -1.775 174.230 176.000 0.008 0.000 1.006 38 Q CA -0.528 55.293 55.803 0.030 0.000 0.824 38 Q CB 1.766 30.602 28.738 0.164 0.000 1.306 38 Q HN 0.567 nan 8.270 nan 0.000 0.424 39 K N 1.235 121.650 120.400 0.026 0.000 2.185 39 K HA 0.526 4.847 4.320 0.002 0.000 0.240 39 K C -0.472 176.182 176.600 0.090 0.000 0.983 39 K CA -0.890 55.430 56.287 0.055 0.000 0.873 39 K CB 1.711 34.245 32.500 0.056 0.000 1.118 39 K HN 0.523 nan 8.250 nan 0.000 0.441 40 S N 1.552 117.332 115.700 0.134 0.000 2.558 40 S HA -0.033 4.437 4.470 0.002 0.000 0.291 40 S C -0.173 174.635 174.600 0.347 0.000 1.306 40 S CA 0.275 58.613 58.200 0.231 0.000 1.056 40 S CB -0.198 63.211 63.200 0.348 0.000 0.836 40 S HN 0.794 nan 8.310 nan 0.000 0.504 41 H N -0.801 118.272 119.070 0.006 0.000 2.958 41 H HA -0.149 4.408 4.556 0.002 0.000 0.274 41 H C -0.134 175.193 175.328 -0.002 0.000 1.184 41 H CA 1.422 57.470 56.048 0.001 0.000 1.143 41 H CB -1.691 28.073 29.762 0.005 0.000 1.297 41 H HN 0.657 nan 8.280 nan 0.000 0.356 42 E N -0.348 119.903 120.200 0.085 0.000 2.367 42 E HA 0.528 4.879 4.350 0.002 0.000 0.273 42 E C -0.162 176.443 176.600 0.009 0.000 0.903 42 E CA -0.466 55.963 56.400 0.048 0.000 0.764 42 E CB 2.014 31.746 29.700 0.053 0.000 1.252 42 E HN 0.233 nan 8.360 nan 0.000 0.446 43 S N 1.053 116.753 115.700 0.000 0.000 2.617 43 S HA 0.446 4.917 4.470 0.002 0.000 0.269 43 S C -2.396 172.200 174.600 -0.008 0.000 1.292 43 S CA -1.260 56.924 58.200 -0.026 0.000 1.010 43 S CB 0.512 63.701 63.200 -0.019 0.000 0.944 43 S HN 0.176 nan 8.310 nan 0.000 0.536 44 P HA 0.261 nan 4.420 nan 0.000 0.269 44 P C -0.640 176.766 177.300 0.178 0.000 1.215 44 P CA -0.286 62.837 63.100 0.037 0.000 0.780 44 P CB 0.375 31.968 31.700 -0.179 0.000 0.898 45 R N 2.498 123.157 120.500 0.265 0.000 2.476 45 R HA 0.395 4.736 4.340 0.002 0.000 0.305 45 R C -1.145 175.228 176.300 0.123 0.000 0.965 45 R CA -1.038 55.167 56.100 0.175 0.000 0.867 45 R CB 0.641 30.964 30.300 0.039 0.000 1.176 45 R HN 0.333 nan 8.270 nan 0.000 0.447 46 L N 5.989 127.185 121.223 -0.044 0.000 2.477 46 L HA 0.131 4.472 4.340 0.002 0.000 0.272 46 L C -0.010 176.706 176.870 -0.256 0.000 1.157 46 L CA 0.631 55.189 54.840 -0.471 0.000 0.889 46 L CB 0.701 42.514 42.059 -0.410 0.000 1.158 46 L HN 0.847 nan 8.230 nan 0.000 0.473 47 L N 5.431 126.509 121.223 -0.243 0.000 2.362 47 L HA 0.304 4.645 4.340 0.002 0.000 0.204 47 L C -0.007 176.817 176.870 -0.075 0.000 1.060 47 L CA 0.082 54.806 54.840 -0.192 0.000 0.827 47 L CB 0.129 42.023 42.059 -0.275 0.000 1.027 47 L HN 0.444 nan 8.230 nan 0.000 0.474 48 I N 0.913 121.486 120.570 0.005 0.000 2.607 48 I HA 0.244 4.415 4.170 0.002 0.000 0.290 48 I C -0.743 175.430 176.117 0.093 0.000 1.129 48 I CA -0.467 60.894 61.300 0.100 0.000 1.042 48 I CB 2.098 40.235 38.000 0.229 0.000 1.242 48 I HN 0.147 nan 8.210 nan 0.000 0.421 49 K N 4.185 124.640 120.400 0.092 0.000 2.267 49 K HA 0.564 4.885 4.320 0.002 0.000 0.246 49 K C -1.097 175.630 176.600 0.211 0.000 0.954 49 K CA -0.621 55.724 56.287 0.097 0.000 0.824 49 K CB 1.434 33.906 32.500 -0.047 0.000 1.167 49 K HN 0.326 nan 8.250 nan 0.000 0.431 50 Y N 0.945 121.422 120.300 0.295 0.000 3.001 50 Y HA -0.331 4.220 4.550 0.001 0.000 0.199 50 Y C 1.075 177.023 175.900 0.080 0.000 1.320 50 Y CA 1.078 59.235 58.100 0.095 0.000 0.974 50 Y CB -2.407 36.123 38.460 0.116 0.000 1.291 50 Y HN 1.066 nan 8.280 nan 0.000 0.465 51 A N -1.403 121.500 122.820 0.138 0.000 2.617 51 A HA -0.393 3.928 4.320 0.002 0.000 0.236 51 A C 1.714 179.483 177.584 0.308 0.000 0.514 51 A CA 2.960 55.165 52.037 0.280 0.000 1.126 51 A CB -2.026 17.214 19.000 0.399 0.000 1.393 51 A HN 1.742 nan 8.150 nan 0.000 0.693 52 S N -1.607 114.236 115.700 0.238 0.000 2.820 52 S HA 0.359 4.830 4.470 0.002 0.000 0.265 52 S C 0.071 174.761 174.600 0.149 0.000 1.043 52 S CA 0.494 58.804 58.200 0.183 0.000 1.245 52 S CB 0.025 63.313 63.200 0.147 0.000 1.187 52 S HN 0.734 nan 8.310 nan 0.000 0.673 53 Q N 3.155 123.057 119.800 0.170 0.000 2.296 53 Q HA 0.419 4.760 4.340 0.002 0.000 0.262 53 Q C -0.045 176.022 176.000 0.112 0.000 0.981 53 Q CA -0.199 55.688 55.803 0.140 0.000 0.905 53 Q CB 1.016 29.860 28.738 0.178 0.000 1.186 53 Q HN 0.617 nan 8.270 nan 0.000 0.399 54 S N 2.637 118.389 115.700 0.086 0.000 2.603 54 S HA 0.430 4.901 4.470 0.002 0.000 0.268 54 S C 0.108 174.740 174.600 0.053 0.000 1.317 54 S CA -0.676 57.565 58.200 0.070 0.000 1.012 54 S CB 0.877 64.115 63.200 0.063 0.000 0.926 54 S HN 0.435 nan 8.310 nan 0.000 0.539 55 I N 1.694 122.286 120.570 0.036 0.000 2.433 55 I HA 0.307 4.478 4.170 0.002 0.000 0.292 55 I C 0.642 176.771 176.117 0.020 0.000 1.001 55 I CA -0.443 60.867 61.300 0.017 0.000 1.119 55 I CB 1.492 39.483 38.000 -0.016 0.000 1.289 55 I HN 0.834 nan 8.210 nan 0.000 0.438 56 S N 4.030 119.741 115.700 0.020 0.000 2.537 56 S HA 0.343 4.814 4.470 0.002 0.000 0.286 56 S C 1.155 175.765 174.600 0.018 0.000 1.299 56 S CA 0.991 59.203 58.200 0.021 0.000 1.067 56 S CB 0.154 63.365 63.200 0.019 0.000 0.864 56 S HN 1.148 nan 8.310 nan 0.000 0.494 57 G N 3.810 112.624 108.800 0.023 0.000 2.176 57 G HA2 -0.177 3.784 3.960 0.002 0.000 0.232 57 G HA3 -0.177 3.784 3.960 0.002 0.000 0.232 57 G C 0.022 174.939 174.900 0.029 0.000 0.986 57 G CA 0.077 45.191 45.100 0.023 0.000 0.643 57 G HN 0.645 nan 8.290 nan 0.000 0.522 58 I N 1.581 122.172 120.570 0.034 0.000 2.437 58 I HA 0.394 4.565 4.170 0.002 0.000 0.298 58 I C -1.731 174.459 176.117 0.122 0.000 0.984 58 I CA -2.807 58.523 61.300 0.050 0.000 1.214 58 I CB 0.802 38.804 38.000 0.003 0.000 1.365 58 I HN -0.156 nan 8.210 nan 0.000 0.469 59 P HA 0.121 nan 4.420 nan 0.000 0.266 59 P C 0.682 178.099 177.300 0.196 0.000 1.195 59 P CA 0.103 63.324 63.100 0.202 0.000 0.768 59 P CB 0.569 32.417 31.700 0.247 0.000 0.838 60 S N 1.932 117.684 115.700 0.086 0.000 2.447 60 S HA -0.154 4.317 4.470 0.002 0.000 0.233 60 S C 1.562 176.167 174.600 0.008 0.000 1.006 60 S CA 0.889 59.120 58.200 0.052 0.000 0.957 60 S CB -0.468 62.743 63.200 0.020 0.000 0.773 60 S HN 0.578 nan 8.310 nan 0.000 0.507 61 R N 0.334 120.792 120.500 -0.071 0.000 2.285 61 R HA 0.028 4.369 4.340 0.002 0.000 0.213 61 R C -0.414 175.700 176.300 -0.311 0.000 1.068 61 R CA 0.633 56.599 56.100 -0.222 0.000 1.004 61 R CB -0.518 29.577 30.300 -0.342 0.000 0.873 61 R HN 0.238 nan 8.270 nan 0.000 0.467 62 F N 1.958 121.874 119.950 -0.056 0.000 2.404 62 F HA 0.305 4.833 4.527 0.001 0.000 0.345 62 F C 0.407 176.166 175.800 -0.069 0.000 1.110 62 F CA -0.340 57.614 58.000 -0.077 0.000 1.130 62 F CB 1.672 40.645 39.000 -0.044 0.000 1.129 62 F HN 0.071 nan 8.300 nan 0.000 0.500 63 S N 1.384 117.125 115.700 0.069 0.000 2.541 63 S HA 0.904 5.375 4.470 0.002 0.000 0.271 63 S C -0.695 173.894 174.600 -0.019 0.000 1.133 63 S CA -0.870 57.348 58.200 0.030 0.000 0.876 63 S CB 1.701 64.901 63.200 -0.000 0.000 1.105 63 S HN 0.902 nan 8.310 nan 0.000 0.470 64 G N -0.026 108.795 108.800 0.036 0.000 2.481 64 G HA2 0.714 4.675 3.960 0.002 0.000 0.315 64 G HA3 0.714 4.675 3.960 0.002 0.000 0.315 64 G C -1.054 173.923 174.900 0.130 0.000 1.231 64 G CA -0.731 44.414 45.100 0.073 0.000 0.968 64 G HN 0.985 nan 8.290 nan 0.000 0.482 65 S N -0.815 114.990 115.700 0.175 0.000 2.607 65 S HA 0.916 5.387 4.470 0.002 0.000 0.273 65 S C -0.109 174.594 174.600 0.171 0.000 1.148 65 S CA 0.656 58.939 58.200 0.138 0.000 0.833 65 S CB 1.476 64.710 63.200 0.057 0.000 1.130 65 S HN 2.541 nan 8.310 nan 0.000 0.470 66 G N 1.092 109.912 108.800 0.034 0.000 2.440 66 G HA2 0.406 4.367 3.960 0.002 0.000 0.684 66 G HA3 0.406 4.367 3.960 0.002 0.000 0.684 66 G C -0.677 174.013 174.900 -0.351 0.000 1.309 66 G CA 0.064 45.022 45.100 -0.237 0.000 0.931 66 G HN 2.059 nan 8.290 nan 0.000 0.612 67 S N -1.023 114.227 115.700 -0.751 0.000 2.595 67 S HA 0.957 5.428 4.470 0.002 0.000 0.270 67 S C 1.088 175.414 174.600 -0.457 0.000 1.145 67 S CA 0.717 58.676 58.200 -0.402 0.000 0.825 67 S CB 1.269 64.410 63.200 -0.098 0.000 1.107 67 S HN 3.128 nan 8.310 nan 0.000 0.461 68 G N 1.618 110.392 108.800 -0.043 0.000 2.889 68 G HA2 -0.349 3.612 3.960 0.002 0.000 0.308 68 G HA3 -0.349 3.612 3.960 0.002 0.000 0.308 68 G C 0.933 175.907 174.900 0.123 0.000 1.248 68 G CA 1.620 46.731 45.100 0.018 0.000 0.982 68 G HN 2.284 nan 8.290 nan 0.000 0.571 69 T N -2.331 112.221 114.554 -0.002 0.000 2.959 69 T HA 0.464 4.815 4.350 0.002 0.000 0.254 69 T C 0.128 174.886 174.700 0.098 0.000 1.003 69 T CA 1.146 63.325 62.100 0.133 0.000 0.950 69 T CB 0.727 69.636 68.868 0.068 0.000 1.090 69 T HN 0.417 nan 8.240 nan 0.000 0.503 70 D N 0.946 121.205 120.400 -0.234 0.000 2.344 70 D HA 0.652 5.292 4.640 0.002 0.000 0.239 70 D C -1.291 174.713 176.300 -0.493 0.000 1.064 70 D CA -0.264 53.629 54.000 -0.178 0.000 0.829 70 D CB 1.026 41.754 40.800 -0.120 0.000 1.129 70 D HN 0.214 nan 8.370 nan 0.000 0.506 71 F N 0.265 120.286 119.950 0.117 0.000 2.603 71 F HA 0.662 5.189 4.527 0.001 0.000 0.317 71 F C 0.379 176.368 175.800 0.315 0.000 1.066 71 F CA -0.862 57.261 58.000 0.206 0.000 0.941 71 F CB 2.213 41.341 39.000 0.214 0.000 1.291 71 F HN 0.113 nan 8.300 nan 0.000 0.472 72 T N -0.051 114.793 114.554 0.483 0.000 2.916 72 T HA 0.720 5.071 4.350 0.002 0.000 0.305 72 T C -1.888 172.777 174.700 -0.059 0.000 1.119 72 T CA -0.743 61.501 62.100 0.241 0.000 1.008 72 T CB 1.830 70.741 68.868 0.072 0.000 1.129 72 T HN 0.651 nan 8.240 nan 0.000 0.480 73 L N 1.730 122.605 121.223 -0.580 0.000 2.333 73 L HA 0.805 5.146 4.340 0.002 0.000 0.280 73 L C -0.702 175.890 176.870 -0.463 0.000 1.004 73 L CA -0.064 54.239 54.840 -0.896 0.000 0.820 73 L CB 1.991 42.962 42.059 -1.814 0.000 1.247 73 L HN 0.882 nan 8.230 nan 0.000 0.416 74 S N 5.688 121.216 115.700 -0.286 0.000 2.503 74 S HA 0.708 5.178 4.470 0.002 0.000 0.301 74 S C -0.517 173.944 174.600 -0.231 0.000 1.087 74 S CA -0.423 57.646 58.200 -0.218 0.000 1.042 74 S CB 1.297 64.409 63.200 -0.146 0.000 1.043 74 S HN 0.523 nan 8.310 nan 0.000 0.489 75 I N 2.826 123.224 120.570 -0.287 0.000 2.411 75 I HA 0.311 4.482 4.170 0.002 0.000 0.284 75 I C -0.035 175.892 176.117 -0.317 0.000 1.012 75 I CA -0.356 60.689 61.300 -0.425 0.000 1.119 75 I CB 1.290 38.987 38.000 -0.504 0.000 1.261 75 I HN 0.587 nan 8.210 nan 0.000 0.448 76 N N 4.644 123.168 118.700 -0.293 0.000 2.415 76 N HA 0.097 4.838 4.740 0.002 0.000 0.246 76 N C -0.141 175.246 175.510 -0.205 0.000 1.078 76 N CA 0.176 53.106 53.050 -0.201 0.000 0.942 76 N CB 0.464 38.860 38.487 -0.152 0.000 1.140 76 N HN 0.677 nan 8.380 nan 0.000 0.501 77 S N 2.336 117.933 115.700 -0.171 0.000 3.823 77 S HA -0.146 4.325 4.470 0.002 0.000 0.560 77 S C -0.288 174.196 174.600 -0.194 0.000 0.724 77 S CA -0.388 57.724 58.200 -0.148 0.000 1.394 77 S CB -1.239 61.890 63.200 -0.119 0.000 0.856 77 S HN 0.392 nan 8.310 nan 0.000 0.768 78 V N 4.590 124.385 119.914 -0.200 0.000 2.694 78 V HA 0.180 4.301 4.120 0.002 0.000 0.306 78 V C 1.005 176.954 176.094 -0.243 0.000 1.054 78 V CA 0.688 62.834 62.300 -0.257 0.000 1.161 78 V CB 0.821 32.510 31.823 -0.224 0.000 0.916 78 V HN 0.739 nan 8.190 nan 0.000 0.490 79 E N 1.595 121.616 120.200 -0.298 0.000 2.235 79 E HA 0.294 4.645 4.350 0.002 0.000 0.265 79 E C 1.007 177.370 176.600 -0.395 0.000 0.940 79 E CA 0.077 56.335 56.400 -0.237 0.000 0.819 79 E CB 1.637 31.250 29.700 -0.146 0.000 1.206 79 E HN 0.852 nan 8.360 nan 0.000 0.409 80 T N -1.414 113.008 114.554 -0.221 0.000 2.803 80 T HA -0.244 4.107 4.350 0.002 0.000 0.269 80 T C 1.360 175.977 174.700 -0.139 0.000 1.052 80 T CA 1.729 63.741 62.100 -0.145 0.000 1.136 80 T CB -0.298 68.642 68.868 0.121 0.000 0.864 80 T HN 0.671 nan 8.240 nan 0.000 0.467 81 E N 1.073 121.219 120.200 -0.091 0.000 2.478 81 E HA -0.106 4.245 4.350 0.002 0.000 0.198 81 E C 0.968 177.568 176.600 -0.001 0.000 1.046 81 E CA 0.907 57.302 56.400 -0.009 0.000 0.870 81 E CB -0.221 29.492 29.700 0.021 0.000 0.818 81 E HN 0.459 nan 8.360 nan 0.000 0.527 82 D N 0.350 120.665 120.400 -0.140 0.000 2.348 82 D HA 0.037 4.678 4.640 0.002 0.000 0.211 82 D C -0.260 176.084 176.300 0.074 0.000 0.998 82 D CA 0.160 54.168 54.000 0.012 0.000 0.873 82 D CB -0.065 40.686 40.800 -0.082 0.000 0.925 82 D HN 0.109 nan 8.370 nan 0.000 0.524 83 F N 1.135 121.191 119.950 0.177 0.000 2.538 83 F HA 0.448 4.976 4.527 0.001 0.000 0.371 83 F C 1.573 177.452 175.800 0.131 0.000 1.087 83 F CA 0.171 58.267 58.000 0.160 0.000 1.250 83 F CB 0.697 39.753 39.000 0.093 0.000 1.110 83 F HN -0.046 nan 8.300 nan 0.000 0.570 84 G N 2.551 111.550 108.800 0.333 0.000 2.351 84 G HA2 0.267 4.228 3.960 0.002 0.000 0.279 84 G HA3 0.267 4.228 3.960 0.002 0.000 0.279 84 G C -1.556 173.377 174.900 0.056 0.000 1.297 84 G CA -1.165 44.011 45.100 0.126 0.000 0.886 84 G HN 0.224 nan 8.290 nan 0.000 0.493 85 M N 0.076 119.609 119.600 -0.112 0.000 2.367 85 M HA 0.605 5.086 4.480 0.002 0.000 0.339 85 M C -1.323 174.684 176.300 -0.488 0.000 1.177 85 M CA -0.491 54.681 55.300 -0.214 0.000 1.068 85 M CB 1.051 33.538 32.600 -0.187 0.000 1.602 85 M HN 0.502 nan 8.290 nan 0.000 0.457 86 Y N 1.690 121.819 120.300 -0.285 0.000 2.361 86 Y HA 0.581 5.132 4.550 0.001 0.000 0.337 86 Y C -0.979 174.803 175.900 -0.196 0.000 0.965 86 Y CA -0.482 57.587 58.100 -0.052 0.000 1.091 86 Y CB 1.597 40.115 38.460 0.097 0.000 1.182 86 Y HN 0.450 nan 8.280 nan 0.000 0.450 87 F N 2.117 122.326 119.950 0.431 0.000 2.551 87 F HA 0.626 5.154 4.527 0.001 0.000 0.316 87 F C -0.153 175.810 175.800 0.273 0.000 1.089 87 F CA -1.255 56.941 58.000 0.326 0.000 0.915 87 F CB 1.327 40.457 39.000 0.218 0.000 1.186 87 F HN 0.534 nan 8.300 nan 0.000 0.456 88 c N 1.470 120.142 118.600 0.120 0.000 2.365 88 c HA 0.850 5.421 4.570 0.002 0.000 0.349 88 c C -0.626 173.373 174.090 -0.151 0.000 1.191 88 c CA -0.613 55.440 56.329 -0.459 0.000 2.114 88 c CB 1.442 43.285 42.510 -1.112 0.000 2.367 88 c HN 0.881 nan 8.230 nan 0.000 0.530 89 Q N 1.407 121.018 119.800 -0.315 0.000 2.345 89 Q HA 0.499 4.840 4.340 0.002 0.000 0.275 89 Q C -1.596 174.114 176.000 -0.483 0.000 1.063 89 Q CA -0.064 55.488 55.803 -0.418 0.000 0.819 89 Q CB 2.398 30.836 28.738 -0.499 0.000 1.356 89 Q HN 0.977 nan 8.270 nan 0.000 0.418 90 Q N 0.544 120.070 119.800 -0.457 0.000 2.274 90 Q HA 0.552 4.893 4.340 0.002 0.000 0.260 90 Q C -0.489 175.301 176.000 -0.350 0.000 0.974 90 Q CA -0.422 55.124 55.803 -0.430 0.000 0.876 90 Q CB 1.914 30.457 28.738 -0.324 0.000 1.297 90 Q HN 0.537 nan 8.270 nan 0.000 0.446 91 S N 0.644 116.147 115.700 -0.329 0.000 2.846 91 S HA 0.143 4.614 4.470 0.002 0.000 0.249 91 S C 0.566 175.143 174.600 -0.037 0.000 1.028 91 S CA -0.072 57.870 58.200 -0.430 0.000 1.043 91 S CB -0.202 62.675 63.200 -0.538 0.000 0.990 91 S HN 0.684 nan 8.310 nan 0.000 0.564 92 N N 2.220 120.918 118.700 -0.005 0.000 2.188 92 N HA 0.038 4.779 4.740 0.002 0.000 0.184 92 N C 0.200 175.794 175.510 0.139 0.000 1.018 92 N CA 1.127 54.218 53.050 0.068 0.000 0.858 92 N CB 0.165 38.667 38.487 0.025 0.000 0.989 92 N HN 0.405 nan 8.380 nan 0.000 0.426 93 S N -1.094 114.705 115.700 0.166 0.000 2.548 93 S HA 0.211 4.682 4.470 0.002 0.000 0.276 93 S C -1.825 172.921 174.600 0.243 0.000 1.129 93 S CA -0.868 57.446 58.200 0.190 0.000 0.931 93 S CB 0.176 63.432 63.200 0.094 0.000 1.068 93 S HN 0.303 nan 8.310 nan 0.000 0.480 94 W N 6.683 128.020 121.300 0.062 0.000 2.272 94 W HA 0.404 5.066 4.660 0.002 0.000 0.318 94 W C -2.362 174.128 176.519 -0.049 0.000 1.255 94 W CA -1.712 55.588 57.345 -0.075 0.000 1.200 94 W CB 0.862 30.216 29.460 -0.175 0.000 1.170 94 W HN 0.544 nan 8.180 nan 0.000 0.549 95 P HA 0.067 nan 4.420 nan 0.000 0.280 95 P C -1.045 175.767 177.300 -0.813 0.000 1.244 95 P CA 0.077 62.125 63.100 -1.752 0.000 0.784 95 P CB 0.728 31.640 31.700 -1.312 0.000 0.913 96 Y N 1.079 120.875 120.300 -0.840 0.000 2.597 96 Y HA 0.244 4.795 4.550 0.001 0.000 0.336 96 Y C 1.629 177.239 175.900 -0.483 0.000 1.216 96 Y CA -0.172 57.675 58.100 -0.422 0.000 1.463 96 Y CB -0.237 38.073 38.460 -0.250 0.000 1.303 96 Y HN 0.377 nan 8.280 nan 0.000 0.576 97 T N -0.188 114.204 114.554 -0.270 0.000 2.906 97 T HA 0.789 5.140 4.350 0.002 0.000 0.295 97 T C -1.038 173.430 174.700 -0.387 0.000 1.075 97 T CA -0.933 61.010 62.100 -0.262 0.000 1.005 97 T CB 1.521 70.297 68.868 -0.154 0.000 1.136 97 T HN 0.197 nan 8.240 nan 0.000 0.498 98 F N 0.069 119.963 119.950 -0.094 0.000 2.538 98 F HA 0.702 5.229 4.527 0.001 0.000 0.325 98 F C 1.172 176.962 175.800 -0.018 0.000 1.066 98 F CA -0.559 57.398 58.000 -0.073 0.000 0.946 98 F CB 1.803 40.727 39.000 -0.127 0.000 1.199 98 F HN 1.014 nan 8.300 nan 0.000 0.473 99 G N 0.086 109.034 108.800 0.246 0.000 2.616 99 G HA2 0.383 4.344 3.960 0.002 0.000 0.268 99 G HA3 0.383 4.344 3.960 0.002 0.000 0.268 99 G C 0.955 176.035 174.900 0.299 0.000 1.213 99 G CA -0.261 44.953 45.100 0.190 0.000 0.926 99 G HN 0.927 nan 8.290 nan 0.000 0.523 100 G N -1.309 107.621 108.800 0.217 0.000 2.598 100 G HA2 0.451 4.412 3.960 0.002 0.000 0.215 100 G HA3 0.451 4.412 3.960 0.002 0.000 0.215 100 G C 1.017 176.080 174.900 0.270 0.000 1.131 100 G CA 0.984 46.220 45.100 0.226 0.000 0.785 100 G HN 1.990 nan 8.290 nan 0.000 0.539 101 G N -1.905 107.006 108.800 0.185 0.000 2.692 101 G HA2 0.123 4.084 3.960 0.002 0.000 0.686 101 G HA3 0.123 4.084 3.960 0.002 0.000 0.686 101 G C -0.569 174.267 174.900 -0.107 0.000 1.243 101 G CA -0.336 44.631 45.100 -0.223 0.000 0.782 101 G HN 0.590 nan 8.290 nan 0.000 0.625 102 T N 1.934 116.420 114.554 -0.113 0.000 2.841 102 T HA 0.536 4.886 4.350 0.002 0.000 0.285 102 T C 0.192 174.915 174.700 0.040 0.000 0.991 102 T CA -0.581 61.530 62.100 0.019 0.000 0.966 102 T CB 1.597 70.522 68.868 0.096 0.000 0.962 102 T HN 0.707 nan 8.240 nan 0.000 0.438 103 K N 3.420 123.848 120.400 0.045 0.000 2.227 103 K HA 0.503 4.824 4.320 0.002 0.000 0.280 103 K C -1.012 175.672 176.600 0.139 0.000 1.041 103 K CA -0.745 55.593 56.287 0.084 0.000 0.905 103 K CB 0.591 33.120 32.500 0.048 0.000 1.068 103 K HN 0.326 nan 8.250 nan 0.000 0.470 104 L N 5.344 126.714 121.223 0.246 0.000 2.287 104 L HA 0.333 4.674 4.340 0.002 0.000 0.287 104 L C -0.970 176.103 176.870 0.338 0.000 1.022 104 L CA 0.225 55.236 54.840 0.285 0.000 0.814 104 L CB 1.037 43.310 42.059 0.358 0.000 1.217 104 L HN 0.778 nan 8.230 nan 0.000 0.420 105 E N 4.162 124.452 120.200 0.151 0.000 2.416 105 E HA 0.387 4.738 4.350 0.002 0.000 0.273 105 E C -0.793 175.450 176.600 -0.595 0.000 0.935 105 E CA -1.050 55.206 56.400 -0.239 0.000 0.784 105 E CB 2.226 31.825 29.700 -0.168 0.000 1.301 105 E HN 0.556 nan 8.360 nan 0.000 0.454 106 I N 1.395 121.215 120.570 -1.249 0.000 2.556 106 I HA 0.095 4.266 4.170 0.002 0.000 0.284 106 I C 0.123 176.060 176.117 -0.301 0.000 1.114 106 I CA 0.046 60.853 61.300 -0.823 0.000 1.418 106 I CB 0.448 37.998 38.000 -0.750 0.000 1.394 106 I HN 0.571 nan 8.210 nan 0.000 0.552 107 K N 0.000 120.324 120.400 -0.127 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 107 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543