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 1sha_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETTKGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CPT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.243 177.584 -0.568 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 2 A CB 0.000 19.252 19.000 0.420 0.000 0.831 3 E N -0.010 119.630 120.200 -0.933 0.000 5.246 3 E HA -0.442 3.908 4.350 -0.001 0.000 0.171 3 E C 1.149 177.371 176.600 -0.631 0.000 1.393 3 E CA 2.758 58.711 56.400 -0.745 0.000 2.071 3 E CB -1.101 28.381 29.700 -0.363 0.000 1.932 3 E HN 0.615 nan 8.360 nan 0.000 0.291 4 E N 0.204 120.124 120.200 -0.468 0.000 2.130 4 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 4 E C 1.657 178.161 176.600 -0.160 0.000 0.998 4 E CA 2.122 58.361 56.400 -0.269 0.000 0.806 4 E CB -0.593 29.031 29.700 -0.128 0.000 0.738 4 E HN 0.744 nan 8.360 nan 0.000 0.459 5 W N -0.908 120.437 121.300 0.074 0.000 3.077 5 W HA 0.043 4.703 4.660 0.000 0.000 0.245 5 W C -0.122 176.584 176.519 0.312 0.000 1.316 5 W CA -0.649 56.766 57.345 0.117 0.000 1.537 5 W CB -0.735 28.714 29.460 -0.018 0.000 1.131 5 W HN -0.033 nan 8.180 nan 0.000 0.695 6 Y N 1.608 121.931 120.300 0.038 0.000 2.425 6 Y HA 0.232 4.782 4.550 -0.001 0.000 0.347 6 Y C -0.033 175.958 175.900 0.151 0.000 0.976 6 Y CA -1.260 56.938 58.100 0.163 0.000 1.190 6 Y CB 0.061 38.426 38.460 -0.159 0.000 1.136 6 Y HN -0.176 nan 8.280 nan 0.000 0.517 7 F N 3.479 123.178 119.950 -0.417 0.000 2.695 7 F HA 0.271 4.798 4.527 0.000 0.000 0.303 7 F C 1.641 177.210 175.800 -0.385 0.000 1.091 7 F CA 0.465 58.288 58.000 -0.296 0.000 1.300 7 F CB -0.071 38.842 39.000 -0.146 0.000 1.071 7 F HN 0.841 nan 8.300 nan 0.000 0.578 8 G N 0.907 109.283 108.800 -0.707 0.000 2.591 8 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.298 8 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.298 8 G C 0.330 175.165 174.900 -0.107 0.000 1.195 8 G CA -0.102 44.766 45.100 -0.388 0.000 0.989 8 G HN 0.280 nan 8.290 nan 0.000 0.551 9 K N 1.720 122.112 120.400 -0.013 0.000 2.142 9 K HA 0.456 4.776 4.320 -0.001 0.000 0.250 9 K C 0.402 177.009 176.600 0.011 0.000 1.148 9 K CA 0.244 56.535 56.287 0.007 0.000 1.040 9 K CB -0.264 32.247 32.500 0.019 0.000 1.569 9 K HN 0.597 nan 8.250 nan 0.000 0.361 10 I N -1.771 118.807 120.570 0.015 0.000 2.740 10 I HA 0.409 4.579 4.170 -0.001 0.000 0.303 10 I C 0.368 176.483 176.117 -0.003 0.000 1.044 10 I CA -1.010 60.304 61.300 0.023 0.000 1.064 10 I CB 1.862 39.899 38.000 0.062 0.000 1.249 10 I HN 0.139 nan 8.210 nan 0.000 0.433 11 T N 0.594 115.142 114.554 -0.010 0.000 2.860 11 T HA 0.222 4.572 4.350 -0.001 0.000 0.299 11 T C 1.033 175.704 174.700 -0.047 0.000 1.045 11 T CA -0.327 61.754 62.100 -0.031 0.000 1.071 11 T CB 1.423 70.274 68.868 -0.027 0.000 0.985 11 T HN 0.898 nan 8.240 nan 0.000 0.537 12 R N 0.501 120.947 120.500 -0.091 0.000 2.103 12 R HA -0.158 4.182 4.340 -0.001 0.000 0.242 12 R C 2.603 178.865 176.300 -0.063 0.000 1.142 12 R CA 1.324 57.334 56.100 -0.149 0.000 0.960 12 R CB -0.224 29.921 30.300 -0.259 0.000 0.858 12 R HN 0.717 nan 8.270 nan 0.000 0.439 13 R N 0.423 120.895 120.500 -0.047 0.000 2.083 13 R HA -0.190 4.150 4.340 -0.001 0.000 0.237 13 R C 2.005 178.300 176.300 -0.008 0.000 1.137 13 R CA 2.102 58.189 56.100 -0.021 0.000 0.951 13 R CB -0.266 30.021 30.300 -0.022 0.000 0.851 13 R HN 0.206 nan 8.270 nan 0.000 0.434 14 E N 0.407 120.602 120.200 -0.010 0.000 2.106 14 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 14 E C 1.829 178.419 176.600 -0.016 0.000 0.984 14 E CA 1.829 58.227 56.400 -0.003 0.000 0.806 14 E CB -0.105 29.599 29.700 0.008 0.000 0.750 14 E HN 0.410 nan 8.360 nan 0.000 0.458 15 S N 0.054 115.740 115.700 -0.023 0.000 2.382 15 S HA -0.195 4.274 4.470 -0.001 0.000 0.228 15 S C 1.865 176.447 174.600 -0.030 0.000 1.027 15 S CA 1.273 59.438 58.200 -0.058 0.000 0.991 15 S CB -0.421 62.772 63.200 -0.012 0.000 0.823 15 S HN 0.339 nan 8.310 nan 0.000 0.469 16 E N 1.105 121.322 120.200 0.028 0.000 2.072 16 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 16 E C 2.400 178.995 176.600 -0.008 0.000 0.985 16 E CA 0.832 57.246 56.400 0.023 0.000 0.801 16 E CB -0.212 29.520 29.700 0.054 0.000 0.750 16 E HN 0.561 nan 8.360 nan 0.000 0.452 17 R N 0.937 121.432 120.500 -0.007 0.000 2.091 17 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 17 R C 2.379 178.670 176.300 -0.014 0.000 1.136 17 R CA 1.084 57.179 56.100 -0.008 0.000 0.959 17 R CB -0.150 30.149 30.300 -0.002 0.000 0.856 17 R HN 0.147 nan 8.270 nan 0.000 0.437 18 L N 0.272 121.477 121.223 -0.029 0.000 2.056 18 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 18 L C 2.361 179.199 176.870 -0.054 0.000 1.078 18 L CA 1.057 55.873 54.840 -0.040 0.000 0.749 18 L CB -0.283 41.727 42.059 -0.080 0.000 0.901 18 L HN 0.258 nan 8.230 nan 0.000 0.433 19 L N -1.019 120.161 121.223 -0.072 0.000 2.179 19 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 19 L C 1.798 178.645 176.870 -0.038 0.000 1.096 19 L CA 0.161 54.960 54.840 -0.069 0.000 0.779 19 L CB -0.133 41.874 42.059 -0.087 0.000 0.922 19 L HN 0.210 nan 8.230 nan 0.000 0.443 20 L N 0.228 121.435 121.223 -0.028 0.000 2.675 20 L HA 0.046 4.385 4.340 -0.001 0.000 0.239 20 L C 0.817 177.686 176.870 -0.002 0.000 1.151 20 L CA 0.388 55.220 54.840 -0.013 0.000 0.905 20 L CB -1.714 40.337 42.059 -0.013 0.000 1.057 20 L HN 0.187 nan 8.230 nan 0.000 0.435 21 N N 1.689 120.387 118.700 -0.004 0.000 2.414 21 N HA -0.033 4.707 4.740 -0.001 0.000 0.268 21 N C -1.361 174.155 175.510 0.009 0.000 1.286 21 N CA -0.993 52.059 53.050 0.003 0.000 0.896 21 N CB 1.178 39.665 38.487 0.001 0.000 1.093 21 N HN 0.064 nan 8.380 nan 0.000 0.480 22 P HA -0.174 nan 4.420 nan 0.000 0.218 22 P C 0.601 177.908 177.300 0.012 0.000 1.146 22 P CA 1.179 64.293 63.100 0.023 0.000 0.813 22 P CB 0.444 32.159 31.700 0.025 0.000 0.778 23 E N -0.642 119.561 120.200 0.006 0.000 2.418 23 E HA -0.011 4.339 4.350 -0.001 0.000 0.197 23 E C 0.198 176.798 176.600 -0.001 0.000 1.026 23 E CA 0.215 56.616 56.400 0.001 0.000 0.862 23 E CB -0.157 29.545 29.700 0.003 0.000 0.799 23 E HN 0.319 nan 8.360 nan 0.000 0.518 24 N N 2.507 121.207 118.700 0.000 0.000 2.488 24 N HA 0.118 4.858 4.740 -0.001 0.000 0.274 24 N C -2.294 173.211 175.510 -0.010 0.000 1.111 24 N CA -1.070 51.978 53.050 -0.002 0.000 0.974 24 N CB 0.710 39.193 38.487 -0.006 0.000 1.089 24 N HN 0.019 nan 8.380 nan 0.000 0.465 25 P HA 0.032 nan 4.420 nan 0.000 0.269 25 P C 0.069 177.333 177.300 -0.060 0.000 1.215 25 P CA -0.262 62.819 63.100 -0.032 0.000 0.780 25 P CB 1.027 32.720 31.700 -0.013 0.000 0.898 26 R N 0.827 121.251 120.500 -0.126 0.000 2.538 26 R HA 0.224 4.563 4.340 -0.001 0.000 0.282 26 R C 1.201 177.281 176.300 -0.365 0.000 1.009 26 R CA 1.373 57.324 56.100 -0.248 0.000 1.063 26 R CB -0.818 29.273 30.300 -0.349 0.000 0.945 26 R HN 0.866 nan 8.270 nan 0.000 0.414 27 G N 2.440 111.091 108.800 -0.249 0.000 2.175 27 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 27 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 27 G C 0.108 175.088 174.900 0.135 0.000 0.982 27 G CA 0.222 45.304 45.100 -0.029 0.000 0.641 27 G HN 0.668 nan 8.290 nan 0.000 0.527 28 T N 1.443 116.049 114.554 0.087 0.000 2.928 28 T HA 0.512 4.862 4.350 -0.001 0.000 0.305 28 T C 0.019 174.822 174.700 0.172 0.000 1.035 28 T CA 1.124 63.301 62.100 0.127 0.000 1.145 28 T CB 0.466 69.348 68.868 0.023 0.000 0.963 28 T HN 1.100 nan 8.240 nan 0.000 0.545 29 F N 2.070 122.010 119.950 -0.018 0.000 2.664 29 F HA 0.853 5.380 4.527 -0.000 0.000 0.317 29 F C -1.717 174.066 175.800 -0.029 0.000 1.108 29 F CA -2.049 55.928 58.000 -0.038 0.000 0.957 29 F CB 0.978 39.952 39.000 -0.042 0.000 1.365 29 F HN 0.470 nan 8.300 nan 0.000 0.475 30 L N -0.257 120.932 121.223 -0.057 0.000 2.540 30 L HA 0.907 5.247 4.340 -0.001 0.000 0.256 30 L C -1.871 175.104 176.870 0.176 0.000 1.001 30 L CA -1.131 53.648 54.840 -0.103 0.000 0.843 30 L CB 1.704 43.423 42.059 -0.567 0.000 1.436 30 L HN 0.597 nan 8.230 nan 0.000 0.410 31 V N 1.447 121.559 119.914 0.330 0.000 2.459 31 V HA 0.852 4.972 4.120 -0.001 0.000 0.295 31 V C -0.124 176.098 176.094 0.212 0.000 1.029 31 V CA -0.382 62.121 62.300 0.338 0.000 0.874 31 V CB 1.534 33.662 31.823 0.508 0.000 0.985 31 V HN 1.018 nan 8.190 nan 0.000 0.438 32 R N 2.322 122.927 120.500 0.174 0.000 2.855 32 R HA 0.686 5.025 4.340 -0.001 0.000 0.266 32 R C -0.892 175.533 176.300 0.208 0.000 1.034 32 R CA -1.008 55.130 56.100 0.065 0.000 0.944 32 R CB 1.927 32.245 30.300 0.030 0.000 1.219 32 R HN 0.538 nan 8.270 nan 0.000 0.474 33 E N 0.887 121.158 120.200 0.119 0.000 2.383 33 E HA 0.042 4.392 4.350 -0.001 0.000 0.264 33 E C -0.540 176.057 176.600 -0.005 0.000 1.050 33 E CA -0.164 56.254 56.400 0.030 0.000 0.896 33 E CB 1.207 30.896 29.700 -0.019 0.000 0.982 33 E HN 0.436 nan 8.360 nan 0.000 0.424 34 S N 1.869 117.538 115.700 -0.050 0.000 2.531 34 S HA -0.021 4.448 4.470 -0.001 0.000 0.279 34 S C 0.911 175.479 174.600 -0.053 0.000 1.305 34 S CA -0.219 57.957 58.200 -0.040 0.000 1.058 34 S CB 0.490 63.667 63.200 -0.038 0.000 0.899 34 S HN 0.455 nan 8.310 nan 0.000 0.493 35 E N 2.504 122.673 120.200 -0.052 0.000 2.031 35 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 35 E C 1.937 178.510 176.600 -0.045 0.000 0.994 35 E CA 1.841 58.212 56.400 -0.048 0.000 0.800 35 E CB -0.252 29.414 29.700 -0.056 0.000 0.752 35 E HN 0.949 nan 8.360 nan 0.000 0.447 36 T N -1.800 112.725 114.554 -0.048 0.000 3.054 36 T HA 0.015 4.364 4.350 -0.001 0.000 0.259 36 T C 1.014 175.696 174.700 -0.030 0.000 1.092 36 T CA 0.340 62.417 62.100 -0.038 0.000 1.121 36 T CB 0.207 69.050 68.868 -0.041 0.000 0.912 36 T HN -0.155 nan 8.240 nan 0.000 0.489 37 T N 2.952 117.487 114.554 -0.033 0.000 2.893 37 T HA 0.363 4.712 4.350 -0.001 0.000 0.324 37 T C -0.452 174.224 174.700 -0.040 0.000 1.082 37 T CA -0.767 61.317 62.100 -0.026 0.000 0.983 37 T CB 1.038 69.896 68.868 -0.017 0.000 1.005 37 T HN 0.288 nan 8.240 nan 0.000 0.475 38 K N 1.421 121.800 120.400 -0.035 0.000 2.489 38 K HA 0.346 4.666 4.320 -0.001 0.000 0.278 38 K C 1.440 178.010 176.600 -0.051 0.000 1.000 38 K CA 0.696 56.956 56.287 -0.044 0.000 1.012 38 K CB 0.273 32.758 32.500 -0.025 0.000 0.903 38 K HN 0.833 nan 8.250 nan 0.000 0.485 39 G N 0.838 109.584 108.800 -0.089 0.000 2.234 39 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.260 39 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.260 39 G C 0.187 175.011 174.900 -0.126 0.000 0.987 39 G CA 0.159 45.207 45.100 -0.086 0.000 0.625 39 G HN 0.857 nan 8.290 nan 0.000 0.532 40 A N -0.746 121.997 122.820 -0.128 0.000 2.269 40 A HA 0.885 5.204 4.320 -0.001 0.000 0.319 40 A C -0.329 177.133 177.584 -0.203 0.000 1.110 40 A CA -0.492 51.509 52.037 -0.059 0.000 0.847 40 A CB 0.884 19.889 19.000 0.009 0.000 1.161 40 A HN 0.626 nan 8.150 nan 0.000 0.497 41 Y N -1.383 119.000 120.300 0.140 0.000 2.631 41 Y HA 0.612 5.161 4.550 -0.001 0.000 0.328 41 Y C 0.354 176.318 175.900 0.107 0.000 1.118 41 Y CA -0.608 57.581 58.100 0.148 0.000 1.206 41 Y CB 1.791 40.367 38.460 0.194 0.000 1.337 41 Y HN 0.794 nan 8.280 nan 0.000 0.515 42 C N 2.083 121.558 119.300 0.291 0.000 2.609 42 C HA 0.688 5.148 4.460 -0.001 0.000 0.313 42 C C -1.527 173.589 174.990 0.209 0.000 1.175 42 C CA -0.843 58.295 59.018 0.201 0.000 1.434 42 C CB 0.098 27.919 27.740 0.135 0.000 2.005 42 C HN 0.725 nan 8.230 nan 0.000 0.471 43 L N 5.536 126.877 121.223 0.196 0.000 2.262 43 L HA 0.619 4.959 4.340 -0.001 0.000 0.288 43 L C -0.117 176.882 176.870 0.214 0.000 1.035 43 L CA 0.749 55.696 54.840 0.177 0.000 0.820 43 L CB 1.253 43.359 42.059 0.078 0.000 1.204 43 L HN 0.759 nan 8.230 nan 0.000 0.424 44 S N 4.010 119.806 115.700 0.161 0.000 2.437 44 S HA 0.811 5.281 4.470 -0.001 0.000 0.305 44 S C -0.757 173.863 174.600 0.033 0.000 1.109 44 S CA -0.556 57.670 58.200 0.043 0.000 1.099 44 S CB 1.560 64.800 63.200 0.066 0.000 1.004 44 S HN 0.436 nan 8.310 nan 0.000 0.475 45 V N 2.790 122.691 119.914 -0.023 0.000 2.709 45 V HA 0.540 4.659 4.120 -0.001 0.000 0.308 45 V C 0.069 176.149 176.094 -0.023 0.000 1.062 45 V CA -1.030 61.303 62.300 0.053 0.000 0.901 45 V CB 2.111 34.018 31.823 0.140 0.000 1.003 45 V HN 0.929 nan 8.190 nan 0.000 0.425 46 S N 2.108 117.802 115.700 -0.010 0.000 2.565 46 S HA 0.672 5.142 4.470 -0.001 0.000 0.274 46 S C -0.747 173.840 174.600 -0.022 0.000 1.309 46 S CA -0.322 57.860 58.200 -0.030 0.000 1.043 46 S CB 1.624 64.811 63.200 -0.022 0.000 0.939 46 S HN 0.835 nan 8.310 nan 0.000 0.504 47 D N -0.050 120.345 120.400 -0.009 0.000 2.570 47 D HA 0.610 5.250 4.640 -0.001 0.000 0.244 47 D C -1.913 174.437 176.300 0.082 0.000 1.178 47 D CA -0.625 53.388 54.000 0.020 0.000 0.881 47 D CB 1.600 42.411 40.800 0.019 0.000 1.453 47 D HN 0.485 nan 8.370 nan 0.000 0.447 48 F N 1.131 121.053 119.950 -0.047 0.000 2.540 48 F HA 0.492 5.019 4.527 -0.001 0.000 0.317 48 F C -1.290 174.504 175.800 -0.011 0.000 1.104 48 F CA -0.530 57.452 58.000 -0.031 0.000 0.913 48 F CB 1.783 40.761 39.000 -0.037 0.000 1.170 48 F HN 0.096 nan 8.300 nan 0.000 0.450 49 D N 2.992 123.141 120.400 -0.418 0.000 2.649 49 D HA 0.180 4.819 4.640 -0.001 0.000 0.249 49 D C -0.953 175.093 176.300 -0.424 0.000 1.112 49 D CA -0.465 53.399 54.000 -0.226 0.000 0.850 49 D CB 1.477 42.172 40.800 -0.175 0.000 1.399 49 D HN 0.347 nan 8.370 nan 0.000 0.503 50 N N 1.491 120.163 118.700 -0.048 0.000 3.050 50 N HA 0.406 5.146 4.740 -0.001 0.000 0.289 50 N C -0.311 175.172 175.510 -0.045 0.000 1.209 50 N CA 0.040 53.112 53.050 0.036 0.000 1.154 50 N CB -0.155 38.447 38.487 0.191 0.000 1.444 50 N HN 0.467 nan 8.380 nan 0.000 0.529 51 A N 1.466 124.200 122.820 -0.142 0.000 3.134 51 A HA 0.045 4.365 4.320 -0.001 0.000 0.200 51 A C 1.372 178.870 177.584 -0.143 0.000 1.506 51 A CA -0.109 51.868 52.037 -0.101 0.000 1.391 51 A CB -0.319 18.640 19.000 -0.069 0.000 1.156 51 A HN 0.278 nan 8.150 nan 0.000 0.432 52 K N 0.241 120.520 120.400 -0.201 0.000 2.211 52 K HA 0.431 4.751 4.320 -0.001 0.000 0.201 52 K C 1.313 177.734 176.600 -0.298 0.000 1.052 52 K CA 1.619 57.785 56.287 -0.202 0.000 0.973 52 K CB -0.056 32.338 32.500 -0.176 0.000 0.766 52 K HN 1.476 nan 8.250 nan 0.000 0.466 53 G N 0.429 108.888 108.800 -0.567 0.000 2.512 53 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.254 53 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.254 53 G C -0.962 173.531 174.900 -0.678 0.000 1.199 53 G CA -0.259 44.295 45.100 -0.911 0.000 0.941 53 G HN 0.100 nan 8.290 nan 0.000 0.569 54 L N 2.576 123.623 121.223 -0.293 0.000 2.513 54 L HA 0.464 4.804 4.340 -0.001 0.000 0.272 54 L C 0.846 177.653 176.870 -0.105 0.000 1.187 54 L CA 1.346 56.138 54.840 -0.079 0.000 0.895 54 L CB -0.164 41.909 42.059 0.023 0.000 1.147 54 L HN 1.121 nan 8.230 nan 0.000 0.483 55 N N 1.454 120.103 118.700 -0.085 0.000 2.927 55 N HA 0.700 5.440 4.740 -0.001 0.000 0.248 55 N C -1.844 173.615 175.510 -0.086 0.000 1.443 55 N CA -1.012 51.987 53.050 -0.084 0.000 0.870 55 N CB 1.520 39.946 38.487 -0.101 0.000 1.444 55 N HN 0.061 nan 8.380 nan 0.000 0.519 56 V N 0.345 120.188 119.914 -0.118 0.000 2.540 56 V HA 0.508 4.628 4.120 -0.001 0.000 0.302 56 V C -0.661 175.242 176.094 -0.318 0.000 1.035 56 V CA -0.747 61.425 62.300 -0.214 0.000 0.873 56 V CB 1.620 33.293 31.823 -0.249 0.000 0.992 56 V HN 0.605 nan 8.190 nan 0.000 0.428 57 K N 3.425 123.621 120.400 -0.338 0.000 2.138 57 K HA 0.573 4.892 4.320 -0.001 0.000 0.263 57 K C -0.910 175.301 176.600 -0.648 0.000 0.965 57 K CA -0.668 55.367 56.287 -0.420 0.000 0.868 57 K CB 1.569 33.887 32.500 -0.303 0.000 1.083 57 K HN 0.673 nan 8.250 nan 0.000 0.443 58 H N 2.015 120.835 119.070 -0.417 0.000 2.505 58 H HA 0.282 4.837 4.556 -0.001 0.000 0.338 58 H C -0.904 174.121 175.328 -0.505 0.000 1.057 58 H CA -0.461 55.402 56.048 -0.309 0.000 1.202 58 H CB 1.049 30.714 29.762 -0.162 0.000 1.466 58 H HN 0.431 nan 8.280 nan 0.000 0.499 59 Y N 1.409 121.749 120.300 0.066 0.000 2.328 59 Y HA 0.163 4.713 4.550 -0.001 0.000 0.333 59 Y C 0.658 176.576 175.900 0.030 0.000 0.958 59 Y CA -0.736 57.371 58.100 0.012 0.000 1.167 59 Y CB 1.451 39.871 38.460 -0.067 0.000 1.151 59 Y HN 0.405 nan 8.280 nan 0.000 0.470 60 K N 4.327 124.807 120.400 0.133 0.000 2.379 60 K HA 0.346 4.665 4.320 -0.001 0.000 0.284 60 K C -0.826 175.823 176.600 0.082 0.000 1.044 60 K CA -0.031 56.312 56.287 0.093 0.000 0.974 60 K CB 0.335 32.862 32.500 0.045 0.000 0.962 60 K HN 0.694 nan 8.250 nan 0.000 0.474 61 I N 5.905 126.546 120.570 0.118 0.000 2.304 61 I HA 0.233 4.403 4.170 -0.001 0.000 0.291 61 I C 0.324 176.506 176.117 0.109 0.000 1.018 61 I CA -0.490 60.883 61.300 0.121 0.000 1.260 61 I CB 1.117 39.245 38.000 0.213 0.000 1.390 61 I HN 0.486 nan 8.210 nan 0.000 0.475 62 R N 5.147 125.545 120.500 -0.169 0.000 2.598 62 R HA 0.454 4.793 4.340 -0.001 0.000 0.279 62 R C -0.333 175.931 176.300 -0.061 0.000 0.984 62 R CA -1.019 54.960 56.100 -0.201 0.000 0.999 62 R CB 2.001 32.002 30.300 -0.498 0.000 1.114 62 R HN 0.433 nan 8.270 nan 0.000 0.493 63 K N 3.440 123.882 120.400 0.069 0.000 2.263 63 K HA 0.180 4.500 4.320 -0.001 0.000 0.272 63 K C -0.350 176.302 176.600 0.087 0.000 1.033 63 K CA -0.620 55.667 56.287 -0.000 0.000 0.884 63 K CB 0.686 33.160 32.500 -0.044 0.000 1.107 63 K HN 0.285 nan 8.250 nan 0.000 0.460 64 L N 3.707 125.012 121.223 0.136 0.000 2.461 64 L HA -0.026 4.314 4.340 -0.001 0.000 0.272 64 L C 1.430 178.308 176.870 0.013 0.000 1.197 64 L CA 0.656 55.563 54.840 0.112 0.000 0.836 64 L CB 0.377 42.465 42.059 0.048 0.000 1.105 64 L HN 0.781 nan 8.230 nan 0.000 0.477 65 D N 0.771 121.182 120.400 0.018 0.000 2.144 65 D HA -0.119 4.521 4.640 -0.001 0.000 0.200 65 D C 1.718 178.010 176.300 -0.015 0.000 0.978 65 D CA 1.433 55.433 54.000 0.001 0.000 0.833 65 D CB 0.311 41.117 40.800 0.010 0.000 0.961 65 D HN 0.667 nan 8.370 nan 0.000 0.470 66 S N -0.315 115.374 115.700 -0.018 0.000 2.571 66 S HA 0.079 4.548 4.470 -0.001 0.000 0.245 66 S C 1.774 176.351 174.600 -0.039 0.000 0.976 66 S CA 0.840 59.024 58.200 -0.027 0.000 0.954 66 S CB 0.059 63.239 63.200 -0.032 0.000 0.756 66 S HN 0.424 nan 8.310 nan 0.000 0.535 67 G N 0.689 109.453 108.800 -0.060 0.000 2.397 67 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.211 67 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.211 67 G C 0.484 175.254 174.900 -0.217 0.000 1.077 67 G CA -0.191 44.844 45.100 -0.109 0.000 0.649 67 G HN 1.024 nan 8.290 nan 0.000 0.511 68 G N -0.004 108.721 108.800 -0.125 0.000 2.716 68 G HA2 0.480 4.439 3.960 -0.001 0.000 0.251 68 G HA3 0.480 4.439 3.960 -0.001 0.000 0.251 68 G C -0.376 174.419 174.900 -0.175 0.000 1.224 68 G CA -0.002 45.042 45.100 -0.094 0.000 0.891 68 G HN 0.457 nan 8.290 nan 0.000 0.561 69 F N -0.329 119.781 119.950 0.266 0.000 2.480 69 F HA 0.614 5.141 4.527 -0.001 0.000 0.329 69 F C -0.155 175.928 175.800 0.471 0.000 1.091 69 F CA -0.409 57.776 58.000 0.307 0.000 0.972 69 F CB 2.196 41.334 39.000 0.230 0.000 1.150 69 F HN 0.615 nan 8.300 nan 0.000 0.467 70 Y N 0.050 120.608 120.300 0.429 0.000 2.592 70 Y HA 0.636 5.185 4.550 -0.001 0.000 0.334 70 Y C -0.954 175.128 175.900 0.304 0.000 1.136 70 Y CA -1.401 56.920 58.100 0.369 0.000 1.042 70 Y CB 0.663 39.238 38.460 0.192 0.000 1.325 70 Y HN 0.467 nan 8.280 nan 0.000 0.457 71 I N 0.924 121.709 120.570 0.359 0.000 2.899 71 I HA 0.052 4.221 4.170 -0.001 0.000 0.257 71 I C 0.561 176.858 176.117 0.300 0.000 1.115 71 I CA 0.757 62.171 61.300 0.191 0.000 1.451 71 I CB 0.449 38.501 38.000 0.086 0.000 1.251 71 I HN 0.815 nan 8.210 nan 0.000 0.456 72 T N -2.398 112.382 114.554 0.377 0.000 2.859 72 T HA 0.307 4.656 4.350 -0.001 0.000 0.281 72 T C 0.862 175.762 174.700 0.333 0.000 1.005 72 T CA -0.572 61.724 62.100 0.326 0.000 1.025 72 T CB 2.021 71.019 68.868 0.217 0.000 0.977 72 T HN -0.076 nan 8.240 nan 0.000 0.458 73 S N 1.159 116.975 115.700 0.194 0.000 2.392 73 S HA -0.153 4.316 4.470 -0.001 0.000 0.232 73 S C 1.918 176.426 174.600 -0.155 0.000 1.041 73 S CA 1.355 59.488 58.200 -0.112 0.000 1.026 73 S CB -0.305 62.841 63.200 -0.089 0.000 0.845 73 S HN 0.700 nan 8.310 nan 0.000 0.465 74 R N 0.359 120.830 120.500 -0.050 0.000 2.310 74 R HA 0.130 4.470 4.340 -0.001 0.000 0.202 74 R C -0.272 175.954 176.300 -0.124 0.000 0.933 74 R CA 0.506 56.555 56.100 -0.085 0.000 1.054 74 R CB 0.407 30.679 30.300 -0.046 0.000 0.985 74 R HN 0.114 nan 8.270 nan 0.000 0.489 75 T N 0.833 115.322 114.554 -0.108 0.000 2.930 75 T HA 0.315 4.665 4.350 -0.001 0.000 0.313 75 T C -0.730 173.728 174.700 -0.402 0.000 1.019 75 T CA -0.670 61.257 62.100 -0.289 0.000 1.004 75 T CB 1.714 70.445 68.868 -0.227 0.000 0.987 75 T HN 0.010 nan 8.240 nan 0.000 0.456 76 Q N 1.953 121.428 119.800 -0.542 0.000 2.257 76 Q HA 0.755 5.094 4.340 -0.001 0.000 0.262 76 Q C -1.125 174.417 176.000 -0.763 0.000 0.997 76 Q CA -0.842 54.726 55.803 -0.391 0.000 0.873 76 Q CB 1.918 30.543 28.738 -0.187 0.000 1.312 76 Q HN 0.537 nan 8.270 nan 0.000 0.450 77 F N -0.677 119.338 119.950 0.108 0.000 2.577 77 F HA 0.241 4.768 4.527 -0.001 0.000 0.318 77 F C 0.855 176.765 175.800 0.184 0.000 1.065 77 F CA -0.795 57.263 58.000 0.097 0.000 0.929 77 F CB 1.972 41.035 39.000 0.104 0.000 1.237 77 F HN 0.617 nan 8.300 nan 0.000 0.468 78 S N -0.958 114.929 115.700 0.310 0.000 2.548 78 S HA 0.248 4.717 4.470 -0.001 0.000 0.215 78 S C 0.133 174.949 174.600 0.361 0.000 0.976 78 S CA 0.351 58.702 58.200 0.251 0.000 0.908 78 S CB -0.481 62.801 63.200 0.137 0.000 0.781 78 S HN 0.627 nan 8.310 nan 0.000 0.519 79 S N -0.494 115.449 115.700 0.405 0.000 2.565 79 S HA 0.550 5.020 4.470 -0.001 0.000 0.269 79 S C 0.286 174.834 174.600 -0.087 0.000 1.153 79 S CA -0.988 57.375 58.200 0.272 0.000 0.835 79 S CB 0.482 63.768 63.200 0.144 0.000 1.122 79 S HN 0.085 nan 8.310 nan 0.000 0.462 80 L N 1.099 121.988 121.223 -0.557 0.000 2.079 80 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 80 L C 2.716 179.460 176.870 -0.210 0.000 1.081 80 L CA 1.415 55.939 54.840 -0.527 0.000 0.752 80 L CB -0.607 41.155 42.059 -0.494 0.000 0.896 80 L HN 0.748 nan 8.230 nan 0.000 0.433 81 Q N -0.125 119.690 119.800 0.025 0.000 2.224 81 Q HA -0.255 4.085 4.340 -0.001 0.000 0.203 81 Q C 1.901 177.901 176.000 -0.000 0.000 0.970 81 Q CA 1.265 57.154 55.803 0.144 0.000 0.865 81 Q CB -0.558 28.327 28.738 0.244 0.000 0.922 81 Q HN 0.609 nan 8.270 nan 0.000 0.445 82 Q N 0.744 120.542 119.800 -0.005 0.000 2.123 82 Q HA -0.037 4.303 4.340 -0.001 0.000 0.199 82 Q C 2.200 178.087 176.000 -0.188 0.000 0.966 82 Q CA 0.543 56.357 55.803 0.018 0.000 0.845 82 Q CB 0.043 28.877 28.738 0.159 0.000 0.907 82 Q HN 0.457 nan 8.270 nan 0.000 0.439 83 L N 0.219 121.144 121.223 -0.496 0.000 2.017 83 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 83 L C 2.194 178.727 176.870 -0.560 0.000 1.073 83 L CA 1.085 55.257 54.840 -1.114 0.000 0.745 83 L CB -0.250 41.298 42.059 -0.852 0.000 0.894 83 L HN 0.075 nan 8.230 nan 0.000 0.432 84 V N 0.348 119.974 119.914 -0.480 0.000 2.343 84 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 84 V C 2.854 178.736 176.094 -0.354 0.000 1.051 84 V CA 1.687 63.664 62.300 -0.539 0.000 1.036 84 V CB -1.020 30.248 31.823 -0.925 0.000 0.654 84 V HN 0.624 nan 8.190 nan 0.000 0.451 85 A N -1.092 121.603 122.820 -0.208 0.000 1.940 85 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 85 A C 2.142 179.653 177.584 -0.121 0.000 1.176 85 A CA 2.166 54.136 52.037 -0.110 0.000 0.631 85 A CB -0.710 18.279 19.000 -0.018 0.000 0.814 85 A HN 0.664 nan 8.150 nan 0.000 0.446 86 Y N -1.175 118.965 120.300 -0.268 0.000 2.153 86 Y HA -0.182 4.368 4.550 -0.001 0.000 0.289 86 Y C 1.965 177.662 175.900 -0.339 0.000 1.127 86 Y CA 1.853 59.792 58.100 -0.269 0.000 1.131 86 Y CB -0.376 37.901 38.460 -0.306 0.000 0.995 86 Y HN 0.340 nan 8.280 nan 0.000 0.505 87 Y N -0.437 119.726 120.300 -0.228 0.000 2.583 87 Y HA -0.032 4.517 4.550 -0.001 0.000 0.293 87 Y C 2.490 178.160 175.900 -0.383 0.000 1.157 87 Y CA 1.050 58.959 58.100 -0.318 0.000 1.315 87 Y CB -0.388 37.896 38.460 -0.293 0.000 1.021 87 Y HN 0.074 nan 8.280 nan 0.000 0.536 88 S N -0.700 114.834 115.700 -0.278 0.000 2.489 88 S HA -0.085 4.385 4.470 -0.001 0.000 0.228 88 S C 2.061 176.499 174.600 -0.270 0.000 0.995 88 S CA 0.714 58.753 58.200 -0.268 0.000 0.934 88 S CB 0.080 63.142 63.200 -0.229 0.000 0.771 88 S HN 0.244 nan 8.310 nan 0.000 0.522 89 K N 0.503 120.668 120.400 -0.391 0.000 2.329 89 K HA 0.136 4.456 4.320 -0.001 0.000 0.198 89 K C -0.239 175.928 176.600 -0.720 0.000 1.085 89 K CA 0.733 56.691 56.287 -0.550 0.000 0.961 89 K CB 0.371 32.490 32.500 -0.635 0.000 0.971 89 K HN 0.323 nan 8.250 nan 0.000 0.502 90 H N -0.941 117.883 119.070 -0.409 0.000 2.667 90 H HA 0.344 4.900 4.556 -0.001 0.000 0.353 90 H C 0.211 175.407 175.328 -0.221 0.000 1.072 90 H CA -0.022 55.814 56.048 -0.353 0.000 1.214 90 H CB 2.265 31.732 29.762 -0.492 0.000 1.600 90 H HN 0.033 nan 8.280 nan 0.000 0.527 91 A N 2.051 124.863 122.820 -0.015 0.000 1.897 91 A HA -0.132 4.188 4.320 -0.001 0.000 0.215 91 A C 0.818 178.490 177.584 0.146 0.000 1.181 91 A CA 1.205 53.257 52.037 0.024 0.000 0.620 91 A CB -0.358 18.612 19.000 -0.050 0.000 0.821 91 A HN 0.887 nan 8.150 nan 0.000 0.443 92 D N -2.460 118.014 120.400 0.124 0.000 2.704 92 D HA -0.085 4.555 4.640 -0.001 0.000 0.232 92 D C 0.897 177.317 176.300 0.200 0.000 1.183 92 D CA 2.017 56.123 54.000 0.175 0.000 0.647 92 D CB -1.351 39.596 40.800 0.245 0.000 1.013 92 D HN 1.281 nan 8.370 nan 0.000 0.415 93 G N -1.901 106.961 108.800 0.103 0.000 2.307 93 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.210 93 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.210 93 G C 0.153 175.052 174.900 -0.002 0.000 1.005 93 G CA -0.040 45.104 45.100 0.073 0.000 0.634 93 G HN 0.434 nan 8.290 nan 0.000 0.496 94 L N 1.784 122.937 121.223 -0.117 0.000 2.466 94 L HA 0.417 4.757 4.340 -0.001 0.000 0.257 94 L C 2.595 179.453 176.870 -0.019 0.000 1.189 94 L CA 0.192 54.865 54.840 -0.278 0.000 0.813 94 L CB 0.788 42.549 42.059 -0.497 0.000 1.118 94 L HN 0.686 nan 8.230 nan 0.000 0.471 95 C N -0.636 118.732 119.300 0.113 0.000 2.409 95 C HA 0.002 4.462 4.460 -0.001 0.000 0.284 95 C C 0.858 175.947 174.990 0.165 0.000 1.354 95 C CA 0.243 59.356 59.018 0.157 0.000 1.787 95 C CB -1.367 26.491 27.740 0.197 0.000 1.900 95 C HN 0.809 nan 8.230 nan 0.000 0.520 96 H N -0.253 118.817 119.070 -0.001 0.000 3.043 96 H HA 0.285 4.841 4.556 -0.001 0.000 0.317 96 H C -1.047 174.249 175.328 -0.052 0.000 1.321 96 H CA -0.538 55.505 56.048 -0.008 0.000 1.243 96 H CB 1.069 30.841 29.762 0.016 0.000 1.924 96 H HN 0.329 nan 8.280 nan 0.000 0.527 97 R N 2.755 123.082 120.500 -0.289 0.000 2.694 97 R HA 0.212 4.552 4.340 -0.001 0.000 0.268 97 R C -0.252 176.068 176.300 0.033 0.000 1.061 97 R CA -0.410 55.592 56.100 -0.162 0.000 1.133 97 R CB 0.365 30.497 30.300 -0.281 0.000 1.020 97 R HN 0.433 nan 8.270 nan 0.000 0.475 98 L N 4.203 125.348 121.223 -0.130 0.000 2.360 98 L HA 0.124 4.464 4.340 -0.001 0.000 0.276 98 L C 1.322 178.169 176.870 -0.038 0.000 1.121 98 L CA -0.191 54.513 54.840 -0.227 0.000 0.845 98 L CB 1.123 42.671 42.059 -0.851 0.000 1.143 98 L HN 0.944 nan 8.230 nan 0.000 0.452 99 T N -0.515 114.140 114.554 0.169 0.000 2.709 99 T HA 0.139 4.488 4.350 -0.001 0.000 0.174 99 T C 0.621 175.501 174.700 0.300 0.000 0.774 99 T CA -0.501 61.714 62.100 0.190 0.000 1.309 99 T CB -0.027 68.938 68.868 0.162 0.000 2.586 99 T HN 0.472 nan 8.240 nan 0.000 0.401 100 N N 0.989 119.826 118.700 0.228 0.000 2.525 100 N HA 0.425 5.165 4.740 -0.001 0.000 0.271 100 N C -0.703 174.853 175.510 0.078 0.000 1.194 100 N CA -0.410 52.738 53.050 0.164 0.000 0.964 100 N CB 1.322 39.855 38.487 0.077 0.000 1.126 100 N HN 0.201 nan 8.380 nan 0.000 0.452 101 V N 1.689 121.584 119.914 -0.033 0.000 2.614 101 V HA -0.030 4.090 4.120 -0.001 0.000 0.291 101 V C 0.796 176.814 176.094 -0.127 0.000 1.049 101 V CA -0.652 61.474 62.300 -0.291 0.000 1.038 101 V CB 1.114 32.905 31.823 -0.053 0.000 0.980 101 V HN 0.776 nan 8.190 nan 0.000 0.481 102 C N 8.546 127.742 119.300 -0.173 0.000 2.633 102 C HA 0.222 4.681 4.460 -0.001 0.000 0.415 102 C C -1.817 173.256 174.990 0.139 0.000 1.393 102 C CA -1.152 57.829 59.018 -0.062 0.000 1.700 102 C CB -0.283 27.297 27.740 -0.266 0.000 2.541 102 C HN 0.760 nan 8.230 nan 0.000 0.603 103 P HA 0.310 nan 4.420 nan 0.000 0.266 103 P C 0.087 177.501 177.300 0.189 0.000 1.195 103 P CA 1.427 64.593 63.100 0.110 0.000 0.768 103 P CB 0.436 32.170 31.700 0.056 0.000 0.838 104 T N 0.000 114.615 114.554 0.102 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 104 T CA 0.000 62.105 62.100 0.009 0.000 1.349 104 T CB 0.000 68.895 68.868 0.045 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658