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 2gmk_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWLTFQKKHI TNTRDVDcDN IMSTNLFHcK DKNTFIYSRP EPVKAIcKGI DATA SEQUENCE IASKNVLTTS EFYLSDcNVT SRPcKYKLKK STNKFcVNcA NQAPVHFVGV DATA SEQUENCE GSc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.417 176.300 0.195 0.000 2.045 2 D CA 0.000 54.047 54.000 0.079 0.000 0.868 2 D CB 0.000 40.844 40.800 0.073 0.000 0.688 3 W N 0.296 121.604 121.300 0.015 0.000 2.358 3 W HA -0.174 4.444 4.660 -0.070 0.000 0.303 3 W C 0.747 177.338 176.519 0.119 0.000 1.208 3 W CA 0.654 58.032 57.345 0.055 0.000 1.274 3 W CB -0.065 29.404 29.460 0.015 0.000 1.138 3 W HN 0.341 nan 8.180 nan 0.000 0.515 4 L N 1.144 122.328 121.223 -0.066 0.000 2.046 4 L HA -0.211 4.089 4.340 -0.067 0.000 0.208 4 L C 2.651 179.425 176.870 -0.159 0.000 1.077 4 L CA 2.433 57.142 54.840 -0.218 0.000 0.747 4 L CB -1.381 40.620 42.059 -0.097 0.000 0.896 4 L HN -0.128 nan 8.230 nan 0.000 0.432 5 T N -1.240 113.282 114.554 -0.054 0.000 2.821 5 T HA -0.190 4.120 4.350 -0.067 0.000 0.267 5 T C 1.708 176.390 174.700 -0.031 0.000 1.046 5 T CA 1.195 63.260 62.100 -0.058 0.000 1.139 5 T CB -0.475 68.372 68.868 -0.034 0.000 0.871 5 T HN 0.214 nan 8.240 nan 0.000 0.454 6 F N 2.099 122.014 119.950 -0.059 0.000 2.095 6 F HA -0.196 4.286 4.527 -0.074 0.000 0.298 6 F C 2.513 178.292 175.800 -0.035 0.000 1.104 6 F CA 1.518 59.555 58.000 0.061 0.000 1.232 6 F CB -0.363 38.754 39.000 0.196 0.000 0.987 6 F HN 0.128 nan 8.300 nan 0.000 0.475 7 Q N 0.180 119.908 119.800 -0.121 0.000 2.061 7 Q HA -0.240 4.059 4.340 -0.067 0.000 0.204 7 Q C 2.219 178.104 176.000 -0.192 0.000 0.984 7 Q CA 2.025 57.668 55.803 -0.266 0.000 0.846 7 Q CB -0.283 28.146 28.738 -0.515 0.000 0.902 7 Q HN 0.454 nan 8.270 nan 0.000 0.421 8 K N 0.670 120.961 120.400 -0.182 0.000 2.097 8 K HA -0.136 4.143 4.320 -0.067 0.000 0.206 8 K C 1.923 178.458 176.600 -0.108 0.000 1.049 8 K CA 1.109 57.321 56.287 -0.125 0.000 0.933 8 K CB 0.028 32.440 32.500 -0.147 0.000 0.717 8 K HN 0.084 nan 8.250 nan 0.000 0.442 9 K N -0.694 119.526 120.400 -0.300 0.000 2.243 9 K HA -0.009 4.271 4.320 -0.067 0.000 0.201 9 K C 1.058 177.115 176.600 -0.905 0.000 1.051 9 K CA 0.737 56.707 56.287 -0.528 0.000 0.970 9 K CB 0.309 32.347 32.500 -0.769 0.000 0.755 9 K HN 0.245 nan 8.250 nan 0.000 0.465 10 H N -1.260 117.542 119.070 -0.445 0.000 3.367 10 H HA 0.290 4.810 4.556 -0.060 0.000 0.257 10 H C -0.350 174.805 175.328 -0.288 0.000 1.201 10 H CA -0.086 55.586 56.048 -0.627 0.000 1.102 10 H CB 1.021 30.110 29.762 -1.122 0.000 1.656 10 H HN -0.035 nan 8.280 nan 0.000 0.662 11 I N 1.448 122.022 120.570 0.007 0.000 2.436 11 I HA 0.185 4.315 4.170 -0.067 0.000 0.289 11 I C 0.013 176.222 176.117 0.154 0.000 1.010 11 I CA -0.404 60.964 61.300 0.113 0.000 1.098 11 I CB 2.529 40.590 38.000 0.102 0.000 1.266 11 I HN -0.112 nan 8.210 nan 0.000 0.434 12 T N 3.146 117.805 114.554 0.175 0.000 2.856 12 T HA 0.255 4.564 4.350 -0.067 0.000 0.283 12 T C 0.640 175.433 174.700 0.155 0.000 1.008 12 T CA -0.695 61.450 62.100 0.076 0.000 0.997 12 T CB 0.909 69.722 68.868 -0.091 0.000 0.992 12 T HN 0.719 nan 8.240 nan 0.000 0.454 13 N N 2.225 120.973 118.700 0.082 0.000 2.336 13 N HA 0.116 4.815 4.740 -0.067 0.000 0.189 13 N C 0.156 175.764 175.510 0.164 0.000 1.113 13 N CA -0.179 52.957 53.050 0.142 0.000 0.858 13 N CB 0.445 38.969 38.487 0.062 0.000 0.970 13 N HN 0.455 nan 8.380 nan 0.000 0.471 14 T N -0.362 114.176 114.554 -0.025 0.000 2.886 14 T HA 0.304 4.614 4.350 -0.067 0.000 0.292 14 T C 0.898 175.216 174.700 -0.636 0.000 1.012 14 T CA -0.966 60.951 62.100 -0.305 0.000 0.982 14 T CB 1.350 70.073 68.868 -0.242 0.000 1.018 14 T HN 0.263 nan 8.240 nan 0.000 0.451 15 R N 2.393 122.166 120.500 -1.212 0.000 2.148 15 R HA 0.039 4.338 4.340 -0.067 0.000 0.227 15 R C -0.312 175.749 176.300 -0.399 0.000 1.103 15 R CA 0.865 56.415 56.100 -0.917 0.000 0.983 15 R CB -0.202 29.426 30.300 -1.120 0.000 0.874 15 R HN 0.453 nan 8.270 nan 0.000 0.451 16 D N 2.642 122.827 120.400 -0.358 0.000 2.631 16 D HA 0.142 4.741 4.640 -0.067 0.000 0.227 16 D C -0.528 175.624 176.300 -0.247 0.000 1.146 16 D CA -0.109 53.753 54.000 -0.230 0.000 1.009 16 D CB 1.026 41.717 40.800 -0.182 0.000 1.057 16 D HN -0.058 nan 8.370 nan 0.000 0.509 17 V N 1.580 121.320 119.914 -0.291 0.000 2.585 17 V HA -0.096 3.984 4.120 -0.067 0.000 0.296 17 V C 1.002 176.915 176.094 -0.303 0.000 1.035 17 V CA 0.009 62.072 62.300 -0.396 0.000 1.084 17 V CB 1.089 32.548 31.823 -0.607 0.000 0.953 17 V HN 0.285 nan 8.190 nan 0.000 0.483 18 D N 3.795 124.021 120.400 -0.291 0.000 2.508 18 D HA 0.115 4.714 4.640 -0.067 0.000 0.224 18 D C 1.033 177.189 176.300 -0.241 0.000 1.171 18 D CA -0.096 53.779 54.000 -0.209 0.000 1.006 18 D CB 0.272 40.973 40.800 -0.164 0.000 1.073 18 D HN 0.632 nan 8.370 nan 0.000 0.513 19 c N 1.792 120.251 118.600 -0.236 0.000 2.413 19 c HA -0.152 4.378 4.570 -0.067 0.000 0.276 19 c C 2.049 175.979 174.090 -0.266 0.000 1.248 19 c CA 0.437 56.577 56.329 -0.316 0.000 1.742 19 c CB -0.325 42.053 42.510 -0.221 0.000 2.017 19 c HN 0.587 nan 8.230 nan 0.000 0.481 20 D N 0.432 120.796 120.400 -0.060 0.000 2.178 20 D HA -0.098 4.502 4.640 -0.067 0.000 0.201 20 D C 2.031 178.325 176.300 -0.010 0.000 0.980 20 D CA 0.913 54.947 54.000 0.056 0.000 0.842 20 D CB -0.570 40.278 40.800 0.079 0.000 0.948 20 D HN 0.508 nan 8.370 nan 0.000 0.472 21 N N 0.913 119.572 118.700 -0.069 0.000 2.124 21 N HA -0.075 4.625 4.740 -0.067 0.000 0.188 21 N C 1.941 177.399 175.510 -0.086 0.000 1.045 21 N CA 0.488 53.499 53.050 -0.065 0.000 0.846 21 N CB -0.392 38.049 38.487 -0.077 0.000 1.020 21 N HN 0.185 nan 8.380 nan 0.000 0.432 22 I N 0.683 121.152 120.570 -0.169 0.000 2.286 22 I HA -0.196 3.933 4.170 -0.067 0.000 0.248 22 I C 1.807 177.827 176.117 -0.162 0.000 1.115 22 I CA 0.977 62.178 61.300 -0.165 0.000 1.392 22 I CB 0.010 37.828 38.000 -0.304 0.000 1.065 22 I HN 0.151 nan 8.210 nan 0.000 0.418 23 M N 0.086 119.484 119.600 -0.337 0.000 2.460 23 M HA -0.079 4.360 4.480 -0.067 0.000 0.263 23 M C 2.306 178.604 176.300 -0.003 0.000 1.071 23 M CA 1.326 56.414 55.300 -0.352 0.000 1.096 23 M CB -1.251 30.829 32.600 -0.867 0.000 1.408 23 M HN 0.437 nan 8.290 nan 0.000 0.463 24 S N -0.927 114.797 115.700 0.039 0.000 2.558 24 S HA 0.008 4.438 4.470 -0.067 0.000 0.217 24 S C 1.060 175.724 174.600 0.107 0.000 0.975 24 S CA 0.079 58.338 58.200 0.098 0.000 0.912 24 S CB -0.818 62.430 63.200 0.080 0.000 0.776 24 S HN 0.536 nan 8.310 nan 0.000 0.526 25 T N 1.412 116.043 114.554 0.128 0.000 2.813 25 T HA 0.215 4.525 4.350 -0.067 0.000 0.297 25 T C 1.150 175.917 174.700 0.112 0.000 1.036 25 T CA -0.031 62.139 62.100 0.116 0.000 1.044 25 T CB 0.489 69.430 68.868 0.123 0.000 0.993 25 T HN 0.294 nan 8.240 nan 0.000 0.535 26 N N 0.626 119.361 118.700 0.059 0.000 2.364 26 N HA -0.119 4.581 4.740 -0.067 0.000 0.183 26 N C 1.458 176.972 175.510 0.007 0.000 1.022 26 N CA 0.874 53.958 53.050 0.056 0.000 0.883 26 N CB -0.807 37.699 38.487 0.031 0.000 0.965 26 N HN 0.504 nan 8.380 nan 0.000 0.438 27 L N -0.964 120.161 121.223 -0.165 0.000 2.141 27 L HA 0.130 4.430 4.340 -0.067 0.000 0.209 27 L C 1.213 177.680 176.870 -0.673 0.000 1.094 27 L CA 1.414 55.975 54.840 -0.464 0.000 0.763 27 L CB -0.439 41.149 42.059 -0.784 0.000 0.908 27 L HN 0.085 nan 8.230 nan 0.000 0.437 28 F N -1.660 118.178 119.950 -0.187 0.000 2.653 28 F HA 0.131 4.616 4.527 -0.070 0.000 0.288 28 F C 0.826 176.205 175.800 -0.700 0.000 1.121 28 F CA 0.134 57.884 58.000 -0.416 0.000 1.384 28 F CB -0.697 38.143 39.000 -0.267 0.000 1.115 28 F HN 0.343 nan 8.300 nan 0.000 0.599 29 H N -2.114 117.048 119.070 0.153 0.000 2.557 29 H HA -0.281 4.235 4.556 -0.067 0.000 0.319 29 H C 0.563 175.969 175.328 0.130 0.000 1.102 29 H CA -0.511 55.600 56.048 0.104 0.000 1.126 29 H CB -2.868 26.924 29.762 0.050 0.000 1.498 29 H HN 0.313 nan 8.280 nan 0.000 0.411 30 c N -1.356 117.344 118.600 0.166 0.000 4.397 30 c HA -0.257 4.272 4.570 -0.067 0.000 0.291 30 c C 1.439 175.662 174.090 0.221 0.000 1.408 30 c CA 0.986 57.454 56.329 0.232 0.000 1.971 30 c CB -2.355 40.269 42.510 0.189 0.000 1.258 30 c HN 1.081 nan 8.230 nan 0.000 0.795 31 K N 0.415 120.888 120.400 0.123 0.000 2.230 31 K HA 0.275 4.555 4.320 -0.067 0.000 0.253 31 K C 0.724 177.437 176.600 0.190 0.000 1.008 31 K CA 0.283 56.642 56.287 0.119 0.000 0.910 31 K CB 0.700 33.202 32.500 0.003 0.000 0.994 31 K HN 0.109 nan 8.250 nan 0.000 0.495 32 D N 0.349 120.831 120.400 0.136 0.000 2.144 32 D HA -0.108 4.491 4.640 -0.067 0.000 0.199 32 D C -0.094 176.325 176.300 0.198 0.000 0.984 32 D CA 1.588 55.665 54.000 0.129 0.000 0.834 32 D CB 0.106 40.948 40.800 0.069 0.000 0.955 32 D HN 0.627 nan 8.370 nan 0.000 0.465 33 K N -1.248 119.230 120.400 0.130 0.000 2.568 33 K HA 0.573 4.852 4.320 -0.067 0.000 0.273 33 K C -1.528 175.046 176.600 -0.043 0.000 0.951 33 K CA -0.983 55.347 56.287 0.072 0.000 0.854 33 K CB 1.992 34.527 32.500 0.058 0.000 1.424 33 K HN -0.159 nan 8.250 nan 0.000 0.427 34 N N -0.134 118.471 118.700 -0.158 0.000 2.367 34 N HA 0.313 5.013 4.740 -0.067 0.000 0.278 34 N C -1.982 173.255 175.510 -0.455 0.000 1.117 34 N CA -0.368 52.472 53.050 -0.350 0.000 0.867 34 N CB 2.708 40.834 38.487 -0.600 0.000 1.649 34 N HN 0.629 nan 8.380 nan 0.000 0.479 35 T N 2.730 116.937 114.554 -0.579 0.000 2.771 35 T HA 0.494 4.803 4.350 -0.067 0.000 0.281 35 T C -0.900 173.336 174.700 -0.773 0.000 0.982 35 T CA -0.081 61.653 62.100 -0.610 0.000 0.978 35 T CB -0.034 68.353 68.868 -0.801 0.000 0.930 35 T HN 0.243 nan 8.240 nan 0.000 0.447 36 F N 2.136 121.897 119.950 -0.315 0.000 2.458 36 F HA 0.590 5.075 4.527 -0.069 0.000 0.330 36 F C 0.364 176.074 175.800 -0.149 0.000 1.082 36 F CA -1.300 56.556 58.000 -0.239 0.000 0.995 36 F CB 1.010 39.899 39.000 -0.184 0.000 1.170 36 F HN 0.353 nan 8.300 nan 0.000 0.478 37 I N 3.048 123.662 120.570 0.072 0.000 2.321 37 I HA 0.102 4.231 4.170 -0.067 0.000 0.291 37 I C -0.969 175.322 176.117 0.289 0.000 0.998 37 I CA -0.813 60.556 61.300 0.116 0.000 1.227 37 I CB 0.751 38.730 38.000 -0.035 0.000 1.368 37 I HN 0.470 nan 8.210 nan 0.000 0.466 38 Y N 7.539 127.975 120.300 0.227 0.000 2.627 38 Y HA 0.533 5.043 4.550 -0.067 0.000 0.347 38 Y C -0.027 175.993 175.900 0.201 0.000 1.099 38 Y CA -0.212 57.977 58.100 0.148 0.000 1.408 38 Y CB 0.190 38.676 38.460 0.044 0.000 1.247 38 Y HN 0.591 nan 8.280 nan 0.000 0.506 39 S N 5.199 120.922 115.700 0.038 0.000 2.578 39 S HA 0.559 4.988 4.470 -0.067 0.000 0.272 39 S C -1.132 173.512 174.600 0.074 0.000 1.145 39 S CA -1.029 57.187 58.200 0.028 0.000 0.835 39 S CB 0.951 64.350 63.200 0.330 0.000 1.104 39 S HN 0.712 nan 8.310 nan 0.000 0.458 40 R N 2.182 122.720 120.500 0.063 0.000 2.694 40 R HA 0.249 4.548 4.340 -0.067 0.000 0.268 40 R C -1.445 174.976 176.300 0.202 0.000 1.061 40 R CA -1.292 54.873 56.100 0.108 0.000 1.133 40 R CB 0.236 30.584 30.300 0.080 0.000 1.020 40 R HN 0.489 nan 8.270 nan 0.000 0.475 41 P HA -0.146 nan 4.420 nan 0.000 0.220 41 P C 0.035 177.576 177.300 0.402 0.000 1.148 41 P CA 1.253 64.578 63.100 0.374 0.000 0.803 41 P CB 0.318 32.232 31.700 0.358 0.000 0.782 42 E N 1.394 121.756 120.200 0.269 0.000 2.033 42 E HA -0.159 4.151 4.350 -0.067 0.000 0.199 42 E C -0.422 176.280 176.600 0.171 0.000 1.011 42 E CA 1.984 58.499 56.400 0.191 0.000 0.815 42 E CB -2.345 27.434 29.700 0.132 0.000 0.755 42 E HN 0.436 nan 8.360 nan 0.000 0.451 43 P HA -0.062 nan 4.420 nan 0.000 0.223 43 P C 1.231 178.713 177.300 0.304 0.000 1.151 43 P CA 0.894 64.147 63.100 0.256 0.000 0.787 43 P CB 0.176 32.069 31.700 0.322 0.000 0.788 44 V N 0.968 121.068 119.914 0.309 0.000 2.323 44 V HA -0.159 3.920 4.120 -0.067 0.000 0.244 44 V C 2.786 178.920 176.094 0.067 0.000 1.041 44 V CA 1.661 64.103 62.300 0.237 0.000 1.025 44 V CB -1.047 31.028 31.823 0.419 0.000 0.656 44 V HN 0.105 nan 8.190 nan 0.000 0.451 45 K N 0.291 120.678 120.400 -0.023 0.000 2.103 45 K HA -0.186 4.093 4.320 -0.067 0.000 0.207 45 K C 2.138 178.562 176.600 -0.294 0.000 1.048 45 K CA 1.496 57.497 56.287 -0.477 0.000 0.930 45 K CB -0.300 31.807 32.500 -0.656 0.000 0.716 45 K HN 0.451 nan 8.250 nan 0.000 0.444 46 A N 1.170 123.920 122.820 -0.117 0.000 2.070 46 A HA -0.131 4.149 4.320 -0.067 0.000 0.220 46 A C 1.906 179.440 177.584 -0.083 0.000 1.159 46 A CA 1.128 53.117 52.037 -0.079 0.000 0.656 46 A CB -0.554 18.444 19.000 -0.003 0.000 0.800 46 A HN 0.331 nan 8.150 nan 0.000 0.453 47 I N -0.858 119.660 120.570 -0.087 0.000 2.248 47 I HA -0.341 3.788 4.170 -0.067 0.000 0.248 47 I C 1.601 177.636 176.117 -0.137 0.000 1.107 47 I CA 1.162 62.395 61.300 -0.112 0.000 1.373 47 I CB -0.313 37.587 38.000 -0.166 0.000 1.055 47 I HN 0.369 nan 8.210 nan 0.000 0.418 48 c N 0.165 118.659 118.600 -0.177 0.000 2.855 48 c HA 0.142 4.672 4.570 -0.067 0.000 0.279 48 c C 1.236 175.232 174.090 -0.157 0.000 1.270 48 c CA -0.874 55.349 56.329 -0.178 0.000 1.702 48 c CB -1.437 40.934 42.510 -0.232 0.000 1.949 48 c HN 0.251 nan 8.230 nan 0.000 0.618 49 K N 1.137 121.453 120.400 -0.140 0.000 2.511 49 K HA 0.276 4.556 4.320 -0.067 0.000 0.280 49 K C 1.363 177.909 176.600 -0.091 0.000 1.008 49 K CA 1.474 57.692 56.287 -0.115 0.000 1.050 49 K CB -0.085 32.361 32.500 -0.090 0.000 0.889 49 K HN 0.516 nan 8.250 nan 0.000 0.484 50 G N 3.685 112.435 108.800 -0.083 0.000 2.212 50 G HA2 -0.284 3.636 3.960 -0.067 0.000 0.266 50 G HA3 -0.284 3.636 3.960 -0.067 0.000 0.266 50 G C 0.201 175.064 174.900 -0.062 0.000 0.978 50 G CA 0.321 45.383 45.100 -0.064 0.000 0.632 50 G HN 0.613 nan 8.290 nan 0.000 0.537 51 I N 2.138 122.663 120.570 -0.075 0.000 2.322 51 I HA 0.204 4.334 4.170 -0.067 0.000 0.292 51 I C 1.417 177.496 176.117 -0.063 0.000 1.060 51 I CA -0.867 60.392 61.300 -0.068 0.000 1.309 51 I CB 0.542 38.495 38.000 -0.078 0.000 1.415 51 I HN -0.072 nan 8.210 nan 0.000 0.492 52 I N 4.728 125.270 120.570 -0.047 0.000 3.025 52 I HA 0.145 4.275 4.170 -0.067 0.000 0.236 52 I C 1.565 177.664 176.117 -0.030 0.000 1.063 52 I CA 0.545 61.822 61.300 -0.038 0.000 1.476 52 I CB -1.130 36.852 38.000 -0.030 0.000 1.331 52 I HN 0.482 nan 8.210 nan 0.000 0.457 53 A N 1.062 123.868 122.820 -0.024 0.000 2.445 53 A HA 0.156 4.436 4.320 -0.067 0.000 0.242 53 A C 0.710 178.283 177.584 -0.018 0.000 1.075 53 A CA 0.172 52.199 52.037 -0.016 0.000 0.777 53 A CB -0.073 18.920 19.000 -0.013 0.000 1.013 53 A HN 0.358 nan 8.150 nan 0.000 0.493 54 S N 0.836 116.532 115.700 -0.007 0.000 2.575 54 S HA 0.247 4.676 4.470 -0.067 0.000 0.295 54 S C -0.036 174.558 174.600 -0.011 0.000 1.267 54 S CA 0.403 58.601 58.200 -0.003 0.000 1.074 54 S CB -0.292 62.919 63.200 0.017 0.000 0.829 54 S HN 0.727 nan 8.310 nan 0.000 0.497 55 K N 3.757 124.145 120.400 -0.021 0.000 2.550 55 K HA 0.281 4.560 4.320 -0.067 0.000 0.252 55 K C -1.459 175.119 176.600 -0.037 0.000 0.943 55 K CA -0.784 55.486 56.287 -0.028 0.000 0.806 55 K CB 0.688 33.166 32.500 -0.036 0.000 1.289 55 K HN 0.586 nan 8.250 nan 0.000 0.435 56 N N 1.825 120.505 118.700 -0.035 0.000 2.497 56 N HA 0.197 4.896 4.740 -0.067 0.000 0.268 56 N C -1.095 174.376 175.510 -0.065 0.000 1.171 56 N CA -0.107 52.914 53.050 -0.048 0.000 0.948 56 N CB 1.356 39.819 38.487 -0.041 0.000 1.069 56 N HN 0.218 nan 8.380 nan 0.000 0.460 57 V N 2.797 122.657 119.914 -0.090 0.000 2.531 57 V HA 0.304 4.384 4.120 -0.067 0.000 0.301 57 V C -0.266 175.743 176.094 -0.141 0.000 1.034 57 V CA -0.937 61.299 62.300 -0.107 0.000 0.865 57 V CB 2.007 33.760 31.823 -0.117 0.000 0.995 57 V HN 0.435 nan 8.190 nan 0.000 0.424 58 L N 5.420 126.566 121.223 -0.128 0.000 2.292 58 L HA 0.590 4.890 4.340 -0.067 0.000 0.284 58 L C 0.940 177.698 176.870 -0.187 0.000 1.065 58 L CA 0.549 55.296 54.840 -0.155 0.000 0.806 58 L CB 1.611 43.613 42.059 -0.096 0.000 1.175 58 L HN 0.930 nan 8.230 nan 0.000 0.431 59 T N 0.288 114.660 114.554 -0.303 0.000 2.906 59 T HA 0.076 4.386 4.350 -0.067 0.000 0.320 59 T C 1.265 175.904 174.700 -0.101 0.000 1.088 59 T CA 0.120 62.066 62.100 -0.257 0.000 1.120 59 T CB 0.275 68.904 68.868 -0.398 0.000 1.000 59 T HN 0.816 nan 8.240 nan 0.000 0.550 60 T N -1.386 113.143 114.554 -0.042 0.000 3.067 60 T HA 0.227 4.537 4.350 -0.067 0.000 0.261 60 T C 0.963 175.661 174.700 -0.003 0.000 1.110 60 T CA 0.239 62.325 62.100 -0.022 0.000 1.113 60 T CB -0.354 68.503 68.868 -0.019 0.000 0.917 60 T HN 0.973 nan 8.240 nan 0.000 0.499 61 S N -0.192 115.523 115.700 0.025 0.000 2.776 61 S HA 0.667 5.096 4.470 -0.067 0.000 0.292 61 S C -1.787 172.864 174.600 0.085 0.000 1.187 61 S CA -1.173 57.037 58.200 0.017 0.000 0.834 61 S CB 1.658 64.834 63.200 -0.040 0.000 1.199 61 S HN 0.139 nan 8.310 nan 0.000 0.514 62 E N -0.104 120.123 120.200 0.045 0.000 2.283 62 E HA 0.713 5.023 4.350 -0.067 0.000 0.271 62 E C -1.350 175.323 176.600 0.121 0.000 1.031 62 E CA -0.183 56.309 56.400 0.153 0.000 0.868 62 E CB 0.474 30.230 29.700 0.095 0.000 1.094 62 E HN 0.452 nan 8.360 nan 0.000 0.401 63 F N 0.293 120.385 119.950 0.237 0.000 2.611 63 F HA 0.339 4.759 4.527 -0.178 0.000 0.324 63 F C -0.645 175.336 175.800 0.302 0.000 1.061 63 F CA -1.061 57.129 58.000 0.316 0.000 0.954 63 F CB 0.856 40.171 39.000 0.526 0.000 1.301 63 F HN 0.346 nan 8.300 nan 0.000 0.482 64 Y N 2.682 123.220 120.300 0.397 0.000 2.359 64 Y HA 0.556 5.064 4.550 -0.070 0.000 0.334 64 Y C -0.870 175.227 175.900 0.328 0.000 1.058 64 Y CA -0.332 57.963 58.100 0.324 0.000 1.244 64 Y CB 0.311 38.984 38.460 0.354 0.000 1.187 64 Y HN 0.292 nan 8.280 nan 0.000 0.510 65 L N 4.787 126.195 121.223 0.309 0.000 2.365 65 L HA 0.533 4.833 4.340 -0.067 0.000 0.273 65 L C -0.488 176.522 176.870 0.233 0.000 1.000 65 L CA -0.726 54.268 54.840 0.257 0.000 0.819 65 L CB 2.006 44.157 42.059 0.154 0.000 1.284 65 L HN 0.464 nan 8.230 nan 0.000 0.418 66 S N 1.277 117.110 115.700 0.222 0.000 2.640 66 S HA 0.358 4.787 4.470 -0.067 0.000 0.320 66 S C -1.076 173.608 174.600 0.140 0.000 1.097 66 S CA -0.769 57.528 58.200 0.161 0.000 1.092 66 S CB 1.124 64.388 63.200 0.107 0.000 0.988 66 S HN 0.455 nan 8.310 nan 0.000 0.470 67 D N 1.700 122.146 120.400 0.077 0.000 2.168 67 D HA 0.294 4.893 4.640 -0.067 0.000 0.246 67 D C -0.705 175.622 176.300 0.044 0.000 1.050 67 D CA -0.198 53.827 54.000 0.042 0.000 0.857 67 D CB 1.607 42.421 40.800 0.022 0.000 1.169 67 D HN 0.418 nan 8.370 nan 0.000 0.453 68 c N 3.222 121.838 118.600 0.026 0.000 2.255 68 c HA 0.338 4.868 4.570 -0.067 0.000 0.326 68 c C 0.128 174.284 174.090 0.110 0.000 1.258 68 c CA -0.948 55.384 56.329 0.005 0.000 1.676 68 c CB -0.668 41.723 42.510 -0.198 0.000 2.314 68 c HN 0.395 nan 8.230 nan 0.000 0.509 69 N N 2.076 120.894 118.700 0.197 0.000 2.407 69 N HA 0.300 4.999 4.740 -0.067 0.000 0.277 69 N C -0.453 175.175 175.510 0.196 0.000 0.995 69 N CA -0.304 52.857 53.050 0.185 0.000 0.903 69 N CB 2.150 40.689 38.487 0.086 0.000 1.218 69 N HN 0.441 nan 8.380 nan 0.000 0.487 70 V N 2.216 122.184 119.914 0.090 0.000 2.740 70 V HA 0.099 4.179 4.120 -0.067 0.000 0.303 70 V C 1.101 177.088 176.094 -0.179 0.000 1.054 70 V CA 0.142 62.256 62.300 -0.311 0.000 1.106 70 V CB 0.847 32.383 31.823 -0.478 0.000 0.957 70 V HN 0.873 nan 8.190 nan 0.000 0.486 71 T N 2.409 116.829 114.554 -0.223 0.000 2.814 71 T HA 0.199 4.509 4.350 -0.067 0.000 0.284 71 T C 1.248 175.874 174.700 -0.122 0.000 0.998 71 T CA 0.111 62.136 62.100 -0.125 0.000 0.935 71 T CB 0.889 69.696 68.868 -0.102 0.000 1.167 71 T HN 0.897 nan 8.240 nan 0.000 0.545 72 S N -1.359 114.293 115.700 -0.079 0.000 2.607 72 S HA 0.042 4.471 4.470 -0.067 0.000 0.224 72 S C 0.877 175.436 174.600 -0.069 0.000 0.969 72 S CA -0.320 57.841 58.200 -0.065 0.000 0.927 72 S CB -0.510 62.665 63.200 -0.041 0.000 0.772 72 S HN 0.767 nan 8.310 nan 0.000 0.533 73 R N 2.468 122.917 120.500 -0.086 0.000 2.234 73 R HA 0.321 4.620 4.340 -0.067 0.000 0.324 73 R C -2.967 173.266 176.300 -0.112 0.000 1.054 73 R CA -2.139 53.912 56.100 -0.080 0.000 0.912 73 R CB 0.192 30.451 30.300 -0.069 0.000 1.030 73 R HN 0.044 nan 8.270 nan 0.000 0.455 74 P HA -0.110 nan 4.420 nan 0.000 0.258 74 P C -0.287 176.952 177.300 -0.101 0.000 1.172 74 P CA 0.306 63.359 63.100 -0.079 0.000 0.762 74 P CB 0.300 31.980 31.700 -0.034 0.000 0.764 75 c N 2.572 121.070 118.600 -0.170 0.000 4.397 75 c HA -0.136 4.394 4.570 -0.067 0.000 0.291 75 c C 0.094 174.092 174.090 -0.154 0.000 1.408 75 c CA 0.845 57.098 56.329 -0.127 0.000 1.971 75 c CB -1.991 40.562 42.510 0.071 0.000 1.258 75 c HN 0.492 nan 8.230 nan 0.000 0.795 76 K N 0.324 120.502 120.400 -0.370 0.000 2.345 76 K HA 0.675 4.954 4.320 -0.067 0.000 0.255 76 K C -0.724 175.642 176.600 -0.390 0.000 0.934 76 K CA -0.162 56.007 56.287 -0.198 0.000 0.801 76 K CB 1.427 33.871 32.500 -0.094 0.000 1.137 76 K HN 0.438 nan 8.250 nan 0.000 0.424 77 Y N 0.464 120.747 120.300 -0.028 0.000 2.621 77 Y HA 0.456 4.965 4.550 -0.067 0.000 0.334 77 Y C 0.369 176.251 175.900 -0.030 0.000 1.074 77 Y CA -0.928 57.154 58.100 -0.031 0.000 1.149 77 Y CB 1.416 39.850 38.460 -0.044 0.000 1.302 77 Y HN 0.106 nan 8.280 nan 0.000 0.501 78 K N 1.656 122.141 120.400 0.142 0.000 2.259 78 K HA 0.434 4.713 4.320 -0.067 0.000 0.252 78 K C -1.483 175.159 176.600 0.071 0.000 0.936 78 K CA -0.942 55.390 56.287 0.075 0.000 0.810 78 K CB 2.479 35.003 32.500 0.039 0.000 1.143 78 K HN 0.569 nan 8.250 nan 0.000 0.427 79 L N 2.066 123.308 121.223 0.032 0.000 2.312 79 L HA 0.423 4.722 4.340 -0.067 0.000 0.281 79 L C -0.629 176.252 176.870 0.019 0.000 1.070 79 L CA -0.009 54.838 54.840 0.012 0.000 0.805 79 L CB 0.734 42.779 42.059 -0.023 0.000 1.174 79 L HN 0.446 nan 8.230 nan 0.000 0.434 80 K N 3.866 124.282 120.400 0.026 0.000 2.426 80 K HA 0.516 4.796 4.320 -0.067 0.000 0.254 80 K C -1.381 175.240 176.600 0.034 0.000 0.936 80 K CA -0.404 55.898 56.287 0.026 0.000 0.801 80 K CB 1.160 33.675 32.500 0.026 0.000 1.139 80 K HN 0.593 nan 8.250 nan 0.000 0.424 81 K N 2.138 122.556 120.400 0.030 0.000 2.182 81 K HA 0.564 4.844 4.320 -0.067 0.000 0.262 81 K C -0.935 175.602 176.600 -0.106 0.000 0.957 81 K CA -0.652 55.651 56.287 0.028 0.000 0.842 81 K CB 1.713 34.300 32.500 0.145 0.000 1.099 81 K HN 0.874 nan 8.250 nan 0.000 0.438 82 S N -0.079 115.476 115.700 -0.242 0.000 2.672 82 S HA 0.517 4.946 4.470 -0.067 0.000 0.271 82 S C -0.787 173.604 174.600 -0.348 0.000 1.171 82 S CA -0.952 57.107 58.200 -0.234 0.000 0.817 82 S CB 1.535 64.693 63.200 -0.070 0.000 1.150 82 S HN 0.555 nan 8.310 nan 0.000 0.478 83 T N -0.265 114.182 114.554 -0.178 0.000 2.887 83 T HA 0.843 5.153 4.350 -0.067 0.000 0.288 83 T C -0.820 173.918 174.700 0.065 0.000 1.021 83 T CA -0.581 61.492 62.100 -0.046 0.000 1.000 83 T CB 1.446 70.297 68.868 -0.028 0.000 1.034 83 T HN 0.801 nan 8.240 nan 0.000 0.467 84 N N 0.370 119.173 118.700 0.173 0.000 3.322 84 N HA 0.240 4.939 4.740 -0.067 0.000 0.233 84 N C -1.532 174.150 175.510 0.287 0.000 1.399 84 N CA -0.662 52.500 53.050 0.187 0.000 0.894 84 N CB 2.096 40.687 38.487 0.174 0.000 1.440 84 N HN 0.696 nan 8.380 nan 0.000 0.503 85 K N 0.438 120.957 120.400 0.198 0.000 2.219 85 K HA 0.406 4.686 4.320 -0.067 0.000 0.258 85 K C -0.334 176.395 176.600 0.215 0.000 1.008 85 K CA 0.048 56.425 56.287 0.150 0.000 0.928 85 K CB 0.419 32.945 32.500 0.042 0.000 0.983 85 K HN 0.432 nan 8.250 nan 0.000 0.484 86 F N -1.888 118.091 119.950 0.047 0.000 2.685 86 F HA 0.547 5.139 4.527 0.107 0.000 0.315 86 F C -1.140 174.544 175.800 -0.194 0.000 1.126 86 F CA -1.456 56.503 58.000 -0.069 0.000 0.950 86 F CB 0.703 39.700 39.000 -0.005 0.000 1.360 86 F HN 0.445 nan 8.300 nan 0.000 0.469 87 c N 3.172 121.710 118.600 -0.104 0.000 2.379 87 c HA 0.938 5.467 4.570 -0.067 0.000 0.323 87 c C -0.462 173.483 174.090 -0.242 0.000 1.262 87 c CA -0.179 56.037 56.329 -0.188 0.000 1.581 87 c CB 0.312 42.735 42.510 -0.144 0.000 2.221 87 c HN 1.033 nan 8.230 nan 0.000 0.497 88 V N 4.173 123.997 119.914 -0.149 0.000 3.040 88 V HA 0.597 4.677 4.120 -0.067 0.000 0.312 88 V C -0.374 175.678 176.094 -0.071 0.000 1.115 88 V CA -0.757 61.486 62.300 -0.095 0.000 0.998 88 V CB 1.757 33.545 31.823 -0.058 0.000 1.042 88 V HN 0.934 nan 8.190 nan 0.000 0.433 89 N N 0.999 119.696 118.700 -0.005 0.000 2.422 89 N HA 0.292 4.991 4.740 -0.067 0.000 0.264 89 N C -0.859 174.622 175.510 -0.049 0.000 1.063 89 N CA -0.364 52.691 53.050 0.008 0.000 0.959 89 N CB 0.998 39.551 38.487 0.110 0.000 1.087 89 N HN 0.864 nan 8.380 nan 0.000 0.483 90 c N 3.062 121.619 118.600 -0.072 0.000 2.330 90 c HA 0.783 5.312 4.570 -0.067 0.000 0.344 90 c C 0.292 174.341 174.090 -0.068 0.000 1.273 90 c CA -0.463 55.803 56.329 -0.105 0.000 1.879 90 c CB -0.176 42.265 42.510 -0.116 0.000 2.376 90 c HN 0.745 nan 8.230 nan 0.000 0.534 91 A N 3.319 126.094 122.820 -0.076 0.000 2.488 91 A HA 0.709 4.989 4.320 -0.067 0.000 0.298 91 A C 0.005 177.553 177.584 -0.061 0.000 1.044 91 A CA -0.638 51.371 52.037 -0.046 0.000 0.693 91 A CB 0.304 19.299 19.000 -0.009 0.000 1.272 91 A HN 1.011 nan 8.150 nan 0.000 0.402 92 N N 1.914 120.583 118.700 -0.053 0.000 2.716 92 N HA -0.233 4.467 4.740 -0.067 0.000 0.250 92 N C 0.013 175.464 175.510 -0.097 0.000 1.033 92 N CA 0.997 54.013 53.050 -0.057 0.000 0.727 92 N CB -1.121 37.347 38.487 -0.032 0.000 0.950 92 N HN 0.832 nan 8.380 nan 0.000 0.541 93 Q N -4.662 115.065 119.800 -0.122 0.000 2.489 93 Q HA -0.252 4.048 4.340 -0.067 0.000 0.259 93 Q C -0.456 175.376 176.000 -0.281 0.000 0.934 93 Q CA 1.101 56.801 55.803 -0.170 0.000 1.131 93 Q CB -1.648 27.004 28.738 -0.143 0.000 1.472 93 Q HN 0.696 nan 8.270 nan 0.000 0.560 94 A N -0.163 122.483 122.820 -0.291 0.000 2.515 94 A HA 0.745 5.025 4.320 -0.067 0.000 0.298 94 A C -2.826 174.552 177.584 -0.344 0.000 1.059 94 A CA -1.565 50.190 52.037 -0.469 0.000 0.698 94 A CB 1.550 20.244 19.000 -0.511 0.000 1.289 94 A HN -0.129 nan 8.150 nan 0.000 0.404 95 P HA 0.230 nan 4.420 nan 0.000 0.271 95 P C 0.752 177.810 177.300 -0.403 0.000 1.220 95 P CA 0.169 62.940 63.100 -0.549 0.000 0.768 95 P CB 0.832 31.904 31.700 -1.047 0.000 0.848 96 V N -0.129 119.655 119.914 -0.216 0.000 3.548 96 V HA 0.359 4.439 4.120 -0.067 0.000 0.279 96 V C 0.181 176.219 176.094 -0.094 0.000 1.446 96 V CA 0.636 62.897 62.300 -0.065 0.000 1.023 96 V CB -0.431 31.346 31.823 -0.076 0.000 0.820 96 V HN 0.447 nan 8.190 nan 0.000 0.438 97 H N -0.450 118.776 119.070 0.260 0.000 3.012 97 H HA 0.488 5.002 4.556 -0.071 0.000 0.367 97 H C -1.881 173.676 175.328 0.382 0.000 1.211 97 H CA -0.770 55.493 56.048 0.359 0.000 1.139 97 H CB 2.419 32.291 29.762 0.184 0.000 1.838 97 H HN 0.254 nan 8.280 nan 0.000 0.550 98 F N 2.331 122.434 119.950 0.255 0.000 2.411 98 F HA 0.201 4.695 4.527 -0.054 0.000 0.350 98 F C 0.470 176.291 175.800 0.034 0.000 1.114 98 F CA -0.155 57.840 58.000 -0.008 0.000 1.135 98 F CB 0.657 39.179 39.000 -0.797 0.000 1.120 98 F HN 0.241 nan 8.300 nan 0.000 0.495 99 V N 4.333 124.089 119.914 -0.263 0.000 2.521 99 V HA 0.427 4.506 4.120 -0.067 0.000 0.239 99 V C 1.056 177.107 176.094 -0.072 0.000 1.053 99 V CA 0.939 63.177 62.300 -0.104 0.000 1.073 99 V CB -0.251 31.511 31.823 -0.101 0.000 0.746 99 V HN 0.934 nan 8.190 nan 0.000 0.476 100 G N -1.117 107.524 108.800 -0.265 0.000 2.451 100 G HA2 0.489 4.409 3.960 -0.067 0.000 0.292 100 G HA3 0.489 4.409 3.960 -0.067 0.000 0.292 100 G C -2.031 172.893 174.900 0.039 0.000 1.427 100 G CA -0.379 44.727 45.100 0.011 0.000 0.792 100 G HN -0.062 nan 8.290 nan 0.000 0.498 101 V N 0.717 120.754 119.914 0.206 0.000 2.472 101 V HA 0.667 4.746 4.120 -0.067 0.000 0.290 101 V C 1.474 177.652 176.094 0.140 0.000 1.037 101 V CA 1.251 63.693 62.300 0.235 0.000 0.908 101 V CB 0.682 32.657 31.823 0.255 0.000 0.985 101 V HN 2.441 nan 8.190 nan 0.000 0.454 102 G N 3.942 112.822 108.800 0.133 0.000 2.347 102 G HA2 -0.252 3.667 3.960 -0.067 0.000 0.247 102 G HA3 -0.252 3.667 3.960 -0.067 0.000 0.247 102 G C 0.354 175.279 174.900 0.042 0.000 1.037 102 G CA 0.627 45.776 45.100 0.082 0.000 0.622 102 G HN 1.252 nan 8.290 nan 0.000 0.521 103 S N -1.825 113.894 115.700 0.031 0.000 2.565 103 S HA 0.580 5.010 4.470 -0.067 0.000 0.269 103 S C 0.277 174.869 174.600 -0.014 0.000 1.153 103 S CA 0.127 58.329 58.200 0.004 0.000 0.835 103 S CB 0.829 64.036 63.200 0.012 0.000 1.122 103 S HN 0.935 nan 8.310 nan 0.000 0.462 104 c N 0.000 118.583 118.600 -0.028 0.000 2.653 104 c HA 0.000 4.530 4.570 -0.067 0.000 0.325 104 c CA 0.000 56.307 56.329 -0.037 0.000 1.963 104 c CB 0.000 42.484 42.510 -0.043 0.000 2.134 104 c HN 0.000 nan 8.230 nan 0.000 0.568