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 1tr0_1_M DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.872 68.868 0.007 0.000 0.612 4 R N 2.450 122.957 120.500 0.012 0.000 2.490 4 R HA 0.558 4.898 4.340 0.000 0.000 0.278 4 R C -0.233 176.076 176.300 0.015 0.000 1.069 4 R CA -0.586 55.523 56.100 0.014 0.000 1.080 4 R CB 0.768 31.079 30.300 0.018 0.000 1.030 4 R HN 0.456 nan 8.270 nan 0.000 0.491 5 T N 4.465 119.028 114.554 0.016 0.000 2.842 5 T HA 0.264 4.614 4.350 0.000 0.000 0.308 5 T C -1.944 172.770 174.700 0.024 0.000 1.041 5 T CA -1.357 60.754 62.100 0.018 0.000 0.964 5 T CB 1.154 70.031 68.868 0.015 0.000 0.972 5 T HN 0.437 nan 8.240 nan 0.000 0.460 6 P HA 0.351 nan 4.420 nan 0.000 0.272 6 P C -0.502 176.829 177.300 0.052 0.000 1.223 6 P CA -0.717 62.413 63.100 0.049 0.000 0.784 6 P CB 0.781 32.518 31.700 0.062 0.000 0.923 7 K N 2.162 122.597 120.400 0.057 0.000 2.284 7 K HA 0.279 4.599 4.320 0.000 0.000 0.287 7 K C -0.182 176.542 176.600 0.206 0.000 1.081 7 K CA -0.148 56.180 56.287 0.068 0.000 0.910 7 K CB -0.532 31.901 32.500 -0.112 0.000 1.088 7 K HN 0.380 nan 8.250 nan 0.000 0.478 8 L N 3.620 124.930 121.223 0.146 0.000 2.439 8 L HA 0.245 4.585 4.340 0.000 0.000 0.269 8 L C -0.193 176.752 176.870 0.124 0.000 1.179 8 L CA -0.747 54.162 54.840 0.116 0.000 0.828 8 L CB 0.889 42.972 42.059 0.040 0.000 1.106 8 L HN 0.276 nan 8.230 nan 0.000 0.467 9 V N 2.287 122.222 119.914 0.035 0.000 2.417 9 V HA 0.319 4.439 4.120 0.000 0.000 0.291 9 V C -0.088 175.946 176.094 -0.100 0.000 1.024 9 V CA -0.695 61.530 62.300 -0.126 0.000 0.861 9 V CB 1.717 33.425 31.823 -0.192 0.000 0.985 9 V HN 0.580 nan 8.190 nan 0.000 0.436 10 K N 3.515 123.718 120.400 -0.329 0.000 2.206 10 K HA 0.386 4.706 4.320 0.000 0.000 0.264 10 K C -0.551 175.847 176.600 -0.338 0.000 0.967 10 K CA -0.335 55.711 56.287 -0.401 0.000 0.844 10 K CB 0.714 32.741 32.500 -0.789 0.000 1.099 10 K HN 0.795 nan 8.250 nan 0.000 0.441 11 H N 3.257 122.244 119.070 -0.138 0.000 2.638 11 H HA 0.353 4.909 4.556 0.000 0.000 0.303 11 H C -1.051 174.315 175.328 0.064 0.000 1.034 11 H CA -0.518 55.525 56.048 -0.007 0.000 1.225 11 H CB 0.867 30.702 29.762 0.120 0.000 1.394 11 H HN 0.573 nan 8.280 nan 0.000 0.477 12 T N 6.522 121.010 114.554 -0.109 0.000 2.771 12 T HA 0.219 4.569 4.350 0.000 0.000 0.281 12 T C -0.483 174.169 174.700 -0.080 0.000 0.982 12 T CA -0.628 61.456 62.100 -0.026 0.000 0.978 12 T CB 1.065 70.016 68.868 0.138 0.000 0.930 12 T HN 0.412 nan 8.240 nan 0.000 0.447 13 L N 5.410 126.661 121.223 0.047 0.000 2.313 13 L HA 0.634 4.974 4.340 0.000 0.000 0.283 13 L C -1.297 175.741 176.870 0.279 0.000 1.013 13 L CA -0.527 54.420 54.840 0.179 0.000 0.816 13 L CB 0.680 42.961 42.059 0.369 0.000 1.236 13 L HN 0.567 nan 8.230 nan 0.000 0.419 14 L N 4.571 125.866 121.223 0.120 0.000 2.317 14 L HA 0.745 5.085 4.340 0.000 0.000 0.281 14 L C 0.084 177.133 176.870 0.299 0.000 1.024 14 L CA -0.554 54.341 54.840 0.093 0.000 0.810 14 L CB 1.835 43.671 42.059 -0.373 0.000 1.240 14 L HN 0.760 nan 8.230 nan 0.000 0.427 15 T N -0.223 114.587 114.554 0.426 0.000 2.906 15 T HA 0.596 4.946 4.350 0.000 0.000 0.295 15 T C -0.702 174.087 174.700 0.148 0.000 1.075 15 T CA -0.973 61.273 62.100 0.244 0.000 1.005 15 T CB 2.655 71.476 68.868 -0.079 0.000 1.136 15 T HN 0.627 nan 8.240 nan 0.000 0.498 16 R N 1.060 121.483 120.500 -0.129 0.000 2.670 16 R HA 0.630 4.970 4.340 0.000 0.000 0.289 16 R C -1.449 174.635 176.300 -0.360 0.000 0.965 16 R CA -0.876 55.123 56.100 -0.167 0.000 0.899 16 R CB 1.209 31.403 30.300 -0.178 0.000 1.173 16 R HN 0.635 nan 8.270 nan 0.000 0.456 17 F N 2.298 122.257 119.950 0.015 0.000 2.379 17 F HA 0.367 4.894 4.527 0.000 0.000 0.332 17 F C 0.798 176.575 175.800 -0.038 0.000 1.096 17 F CA -0.431 57.542 58.000 -0.045 0.000 1.105 17 F CB 1.128 40.113 39.000 -0.026 0.000 1.189 17 F HN 0.243 nan 8.300 nan 0.000 0.515 18 K N 1.702 122.168 120.400 0.110 0.000 2.485 18 K HA -0.054 4.266 4.320 0.000 0.000 0.277 18 K C 0.372 177.021 176.600 0.081 0.000 0.990 18 K CA -0.068 56.251 56.287 0.053 0.000 0.994 18 K CB 0.424 32.934 32.500 0.017 0.000 0.906 18 K HN 0.566 nan 8.250 nan 0.000 0.488 19 D N 2.196 122.626 120.400 0.051 0.000 2.158 19 D HA -0.205 4.435 4.640 0.000 0.000 0.197 19 D C 1.631 177.959 176.300 0.047 0.000 0.995 19 D CA 1.397 55.428 54.000 0.051 0.000 0.846 19 D CB 0.139 40.958 40.800 0.031 0.000 0.941 19 D HN 0.646 nan 8.370 nan 0.000 0.456 20 E N 0.577 120.799 120.200 0.036 0.000 2.427 20 E HA -0.107 4.243 4.350 0.000 0.000 0.196 20 E C 0.616 177.235 176.600 0.031 0.000 1.028 20 E CA 0.123 56.540 56.400 0.028 0.000 0.864 20 E CB 0.052 29.764 29.700 0.019 0.000 0.813 20 E HN 0.189 nan 8.360 nan 0.000 0.514 21 I N 3.828 124.425 120.570 0.044 0.000 2.556 21 I HA 0.013 4.183 4.170 0.000 0.000 0.284 21 I C 1.038 177.161 176.117 0.010 0.000 1.114 21 I CA 0.054 61.376 61.300 0.036 0.000 1.418 21 I CB 0.658 38.694 38.000 0.059 0.000 1.394 21 I HN 0.002 nan 8.210 nan 0.000 0.552 22 T N 3.869 118.423 114.554 0.000 0.000 2.874 22 T HA 0.295 4.645 4.350 0.000 0.000 0.281 22 T C 1.461 176.142 174.700 -0.031 0.000 0.994 22 T CA -0.750 61.347 62.100 -0.005 0.000 1.015 22 T CB 1.144 70.012 68.868 -0.001 0.000 1.028 22 T HN 0.718 nan 8.240 nan 0.000 0.523 23 R N 0.972 121.465 120.500 -0.012 0.000 2.105 23 R HA -0.161 4.179 4.340 0.000 0.000 0.239 23 R C 1.563 177.852 176.300 -0.019 0.000 1.135 23 R CA 1.740 57.834 56.100 -0.009 0.000 0.967 23 R CB -0.684 29.631 30.300 0.025 0.000 0.861 23 R HN 0.684 nan 8.270 nan 0.000 0.442 24 E N 1.218 121.409 120.200 -0.015 0.000 2.072 24 E HA -0.141 4.209 4.350 0.000 0.000 0.191 24 E C 2.195 178.767 176.600 -0.046 0.000 0.985 24 E CA 1.422 57.809 56.400 -0.021 0.000 0.801 24 E CB -0.097 29.591 29.700 -0.018 0.000 0.750 24 E HN 0.469 nan 8.360 nan 0.000 0.452 25 Q N -0.043 119.730 119.800 -0.045 0.000 2.084 25 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 25 Q C 2.220 178.216 176.000 -0.007 0.000 0.978 25 Q CA 1.216 56.994 55.803 -0.042 0.000 0.844 25 Q CB -0.133 28.626 28.738 0.035 0.000 0.898 25 Q HN 0.345 nan 8.270 nan 0.000 0.426 26 I N 0.847 121.368 120.570 -0.081 0.000 2.252 26 I HA -0.260 3.911 4.170 0.000 0.000 0.245 26 I C 1.605 177.695 176.117 -0.046 0.000 1.102 26 I CA 0.900 62.091 61.300 -0.181 0.000 1.385 26 I CB -0.277 37.411 38.000 -0.520 0.000 1.064 26 I HN 0.139 nan 8.210 nan 0.000 0.414 27 D N 1.033 121.415 120.400 -0.029 0.000 2.123 27 D HA -0.176 4.464 4.640 0.000 0.000 0.196 27 D C 1.877 178.171 176.300 -0.010 0.000 0.992 27 D CA 1.265 55.268 54.000 0.005 0.000 0.833 27 D CB -0.479 40.337 40.800 0.026 0.000 0.954 27 D HN 0.315 nan 8.370 nan 0.000 0.455 28 N N -0.139 118.529 118.700 -0.054 0.000 2.171 28 N HA -0.117 4.624 4.740 0.000 0.000 0.184 28 N C 1.919 177.364 175.510 -0.107 0.000 1.021 28 N CA 0.588 53.570 53.050 -0.113 0.000 0.854 28 N CB -0.622 37.738 38.487 -0.211 0.000 0.994 28 N HN 0.394 nan 8.380 nan 0.000 0.426 29 Y N 1.249 121.579 120.300 0.049 0.000 2.224 29 Y HA -0.036 4.514 4.550 0.000 0.000 0.289 29 Y C 2.257 178.192 175.900 0.057 0.000 1.146 29 Y CA 0.599 58.775 58.100 0.127 0.000 1.182 29 Y CB -0.172 38.447 38.460 0.264 0.000 0.983 29 Y HN -0.001 nan 8.280 nan 0.000 0.524 30 I N -0.054 120.591 120.570 0.125 0.000 2.286 30 I HA -0.325 3.845 4.170 0.000 0.000 0.248 30 I C 1.800 177.888 176.117 -0.048 0.000 1.115 30 I CA 1.006 62.283 61.300 -0.039 0.000 1.392 30 I CB -0.399 37.431 38.000 -0.284 0.000 1.065 30 I HN 0.296 nan 8.210 nan 0.000 0.418 31 N N 0.975 119.667 118.700 -0.012 0.000 2.120 31 N HA -0.184 4.556 4.740 0.000 0.000 0.188 31 N C 1.422 176.899 175.510 -0.055 0.000 1.024 31 N CA 1.432 54.476 53.050 -0.010 0.000 0.852 31 N CB -0.472 38.015 38.487 -0.000 0.000 1.003 31 N HN 0.321 nan 8.380 nan 0.000 0.424 32 D N -0.241 120.139 120.400 -0.034 0.000 2.178 32 D HA -0.143 4.497 4.640 0.000 0.000 0.201 32 D C 1.754 177.840 176.300 -0.355 0.000 0.980 32 D CA 0.646 54.608 54.000 -0.062 0.000 0.842 32 D CB -0.379 40.527 40.800 0.177 0.000 0.948 32 D HN 0.442 nan 8.370 nan 0.000 0.472 33 Y N 1.078 120.933 120.300 -0.743 0.000 2.163 33 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 33 Y C 2.369 177.647 175.900 -1.036 0.000 1.136 33 Y CA 1.142 58.472 58.100 -1.284 0.000 1.147 33 Y CB 0.154 37.935 38.460 -1.131 0.000 0.987 33 Y HN -0.063 nan 8.280 nan 0.000 0.509 34 T N 0.335 114.576 114.554 -0.522 0.000 2.720 34 T HA -0.260 4.090 4.350 0.000 0.000 0.268 34 T C 1.438 175.973 174.700 -0.274 0.000 1.037 34 T CA 1.679 63.548 62.100 -0.385 0.000 1.144 34 T CB -0.575 68.314 68.868 0.036 0.000 0.864 34 T HN 0.347 nan 8.240 nan 0.000 0.444 35 N N 0.907 119.482 118.700 -0.207 0.000 2.272 35 N HA -0.043 4.697 4.740 0.000 0.000 0.185 35 N C 1.657 177.074 175.510 -0.155 0.000 1.014 35 N CA 0.792 53.757 53.050 -0.142 0.000 0.870 35 N CB -0.526 37.897 38.487 -0.106 0.000 0.975 35 N HN 0.373 nan 8.380 nan 0.000 0.433 36 L N -0.058 121.023 121.223 -0.237 0.000 2.081 36 L HA -0.228 4.112 4.340 0.000 0.000 0.212 36 L C 2.246 179.066 176.870 -0.084 0.000 1.080 36 L CA 0.917 55.663 54.840 -0.158 0.000 0.754 36 L CB -0.584 41.376 42.059 -0.166 0.000 0.893 36 L HN 0.326 nan 8.230 nan 0.000 0.433 37 L N -0.036 121.105 121.223 -0.137 0.000 2.021 37 L HA -0.326 4.014 4.340 0.000 0.000 0.215 37 L C 2.246 179.096 176.870 -0.033 0.000 1.074 37 L CA 1.945 56.743 54.840 -0.071 0.000 0.760 37 L CB -0.374 41.653 42.059 -0.053 0.000 0.889 37 L HN 0.351 nan 8.230 nan 0.000 0.433 38 D N -0.646 119.732 120.400 -0.037 0.000 2.183 38 D HA -0.135 4.506 4.640 0.000 0.000 0.203 38 D C 2.171 178.464 176.300 -0.012 0.000 0.969 38 D CA 0.880 54.868 54.000 -0.020 0.000 0.842 38 D CB 0.105 40.892 40.800 -0.022 0.000 0.957 38 D HN 0.247 nan 8.370 nan 0.000 0.484 39 L N -0.257 120.955 121.223 -0.018 0.000 2.341 39 L HA 0.165 4.505 4.340 0.000 0.000 0.214 39 L C 0.476 177.354 176.870 0.015 0.000 1.115 39 L CA 0.355 55.190 54.840 -0.008 0.000 0.820 39 L CB 0.185 42.229 42.059 -0.024 0.000 0.944 39 L HN 0.019 nan 8.230 nan 0.000 0.452 40 I N 0.540 121.135 120.570 0.041 0.000 2.464 40 I HA 0.176 4.346 4.170 0.000 0.000 0.277 40 I C -1.659 174.516 176.117 0.097 0.000 1.040 40 I CA -1.548 59.810 61.300 0.096 0.000 1.153 40 I CB 1.643 39.769 38.000 0.209 0.000 1.274 40 I HN -0.199 nan 8.210 nan 0.000 0.469 41 P HA -0.159 nan 4.420 nan 0.000 0.219 41 P C 1.511 178.858 177.300 0.077 0.000 1.146 41 P CA 1.075 64.210 63.100 0.057 0.000 0.808 41 P CB 0.166 31.893 31.700 0.045 0.000 0.779 42 S N -2.164 113.619 115.700 0.139 0.000 2.481 42 S HA -0.009 4.461 4.470 0.000 0.000 0.231 42 S C 0.999 175.712 174.600 0.189 0.000 0.996 42 S CA 0.105 58.422 58.200 0.197 0.000 0.942 42 S CB -0.944 62.413 63.200 0.262 0.000 0.768 42 S HN 0.083 nan 8.310 nan 0.000 0.520 43 M N 1.905 121.553 119.600 0.081 0.000 2.217 43 M HA 0.190 4.670 4.480 0.000 0.000 0.352 43 M C 0.409 176.569 176.300 -0.232 0.000 1.376 43 M CA -0.220 54.897 55.300 -0.305 0.000 1.107 43 M CB 0.692 33.159 32.600 -0.222 0.000 1.723 43 M HN -0.036 nan 8.290 nan 0.000 0.461 44 K N 1.813 122.020 120.400 -0.322 0.000 2.276 44 K HA 0.183 4.503 4.320 0.000 0.000 0.198 44 K C 0.264 176.779 176.600 -0.141 0.000 1.052 44 K CA 0.534 56.717 56.287 -0.173 0.000 0.984 44 K CB 0.221 32.636 32.500 -0.142 0.000 0.836 44 K HN 0.781 nan 8.250 nan 0.000 0.490 45 S N -0.936 114.654 115.700 -0.184 0.000 2.565 45 S HA 0.645 5.115 4.470 0.000 0.000 0.269 45 S C -1.425 173.166 174.600 -0.015 0.000 1.153 45 S CA -1.013 57.137 58.200 -0.083 0.000 0.835 45 S CB 1.381 64.531 63.200 -0.083 0.000 1.122 45 S HN 0.074 nan 8.310 nan 0.000 0.462 46 F N 1.698 121.575 119.950 -0.122 0.000 2.573 46 F HA 0.676 5.203 4.527 0.000 0.000 0.316 46 F C -1.421 174.373 175.800 -0.010 0.000 1.148 46 F CA -0.316 57.629 58.000 -0.092 0.000 0.940 46 F CB 1.532 40.472 39.000 -0.099 0.000 1.214 46 F HN 0.800 nan 8.300 nan 0.000 0.448 47 N N 5.747 124.061 118.700 -0.643 0.000 2.329 47 N HA 0.434 5.174 4.740 0.000 0.000 0.282 47 N C -1.935 173.240 175.510 -0.558 0.000 1.198 47 N CA -0.405 52.349 53.050 -0.494 0.000 0.790 47 N CB 2.878 41.192 38.487 -0.289 0.000 1.579 47 N HN 0.782 nan 8.380 nan 0.000 0.475 48 W N -0.139 120.862 121.300 -0.498 0.000 3.074 48 W HA 0.747 5.407 4.660 0.000 0.000 0.332 48 W C -1.246 175.109 176.519 -0.273 0.000 1.253 48 W CA -0.862 56.232 57.345 -0.420 0.000 1.180 48 W CB 0.847 30.119 29.460 -0.313 0.000 1.445 48 W HN 0.631 nan 8.180 nan 0.000 0.573 49 G N 0.558 109.202 108.800 -0.260 0.000 2.554 49 G HA2 0.621 4.581 3.960 0.000 0.000 0.306 49 G HA3 0.621 4.581 3.960 0.000 0.000 0.306 49 G C -1.432 173.379 174.900 -0.149 0.000 1.320 49 G CA -0.187 44.667 45.100 -0.411 0.000 0.800 49 G HN 0.882 nan 8.290 nan 0.000 0.481 50 T N -1.962 112.473 114.554 -0.200 0.000 2.907 50 T HA 0.551 4.901 4.350 0.000 0.000 0.292 50 T C -0.751 173.868 174.700 -0.136 0.000 1.043 50 T CA -0.479 61.496 62.100 -0.208 0.000 1.003 50 T CB 2.041 70.761 68.868 -0.248 0.000 1.084 50 T HN 0.649 nan 8.240 nan 0.000 0.483 51 D N 0.988 121.331 120.400 -0.095 0.000 2.581 51 D HA -0.048 4.592 4.640 0.000 0.000 0.238 51 D C 0.893 177.165 176.300 -0.048 0.000 1.145 51 D CA 0.023 53.995 54.000 -0.047 0.000 0.866 51 D CB 0.184 40.981 40.800 -0.006 0.000 1.151 51 D HN 0.575 nan 8.370 nan 0.000 0.500 52 L N 3.485 124.680 121.223 -0.047 0.000 2.478 52 L HA 0.115 4.455 4.340 0.000 0.000 0.223 52 L C 1.906 178.761 176.870 -0.026 0.000 1.140 52 L CA 0.507 55.320 54.840 -0.044 0.000 0.842 52 L CB -0.481 41.548 42.059 -0.050 0.000 0.953 52 L HN 0.832 nan 8.230 nan 0.000 0.452 53 G N 0.010 108.800 108.800 -0.017 0.000 2.198 53 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 53 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 53 G C 0.610 175.505 174.900 -0.008 0.000 1.042 53 G CA 0.549 45.645 45.100 -0.007 0.000 0.791 53 G HN 0.364 nan 8.290 nan 0.000 0.502 54 M N -0.656 118.938 119.600 -0.011 0.000 2.414 54 M HA 0.225 4.705 4.480 0.000 0.000 0.251 54 M C 0.779 177.074 176.300 -0.007 0.000 1.116 54 M CA 0.341 55.635 55.300 -0.011 0.000 1.056 54 M CB 0.315 32.906 32.600 -0.016 0.000 1.388 54 M HN 0.152 nan 8.290 nan 0.000 0.487 55 E N 0.742 120.940 120.200 -0.004 0.000 2.250 55 E HA 0.237 4.587 4.350 0.000 0.000 0.265 55 E C -0.415 176.187 176.600 0.003 0.000 1.033 55 E CA -0.249 56.151 56.400 -0.000 0.000 0.888 55 E CB 1.300 31.001 29.700 0.002 0.000 1.151 55 E HN -0.083 nan 8.360 nan 0.000 0.412 56 S N 0.260 115.962 115.700 0.004 0.000 2.558 56 S HA 0.023 4.494 4.470 0.000 0.000 0.293 56 S C 1.209 175.815 174.600 0.010 0.000 1.292 56 S CA 0.352 58.556 58.200 0.006 0.000 1.063 56 S CB 0.446 63.650 63.200 0.006 0.000 0.831 56 S HN 0.559 nan 8.310 nan 0.000 0.499 57 A N 4.212 127.038 122.820 0.010 0.000 2.024 57 A HA -0.114 4.206 4.320 0.000 0.000 0.220 57 A C 2.080 179.675 177.584 0.018 0.000 1.164 57 A CA 1.595 53.640 52.037 0.013 0.000 0.643 57 A CB -0.489 18.517 19.000 0.011 0.000 0.806 57 A HN 0.963 nan 8.150 nan 0.000 0.451 58 E N 0.638 120.848 120.200 0.017 0.000 2.285 58 E HA -0.086 4.264 4.350 0.000 0.000 0.194 58 E C 1.655 178.274 176.600 0.031 0.000 0.997 58 E CA 0.774 57.187 56.400 0.021 0.000 0.845 58 E CB -0.594 29.115 29.700 0.017 0.000 0.782 58 E HN 0.626 nan 8.360 nan 0.000 0.491 59 L N 2.084 123.325 121.223 0.030 0.000 2.376 59 L HA -0.088 4.252 4.340 0.000 0.000 0.219 59 L C 2.178 179.080 176.870 0.054 0.000 1.133 59 L CA 1.170 56.031 54.840 0.034 0.000 0.816 59 L CB -0.608 41.463 42.059 0.021 0.000 0.933 59 L HN 0.213 nan 8.230 nan 0.000 0.449 60 N N 0.089 118.829 118.700 0.067 0.000 2.467 60 N HA -0.147 4.593 4.740 0.000 0.000 0.184 60 N C 0.190 175.818 175.510 0.196 0.000 1.106 60 N CA 0.090 53.208 53.050 0.114 0.000 0.892 60 N CB 0.033 38.581 38.487 0.101 0.000 0.969 60 N HN 0.102 nan 8.380 nan 0.000 0.454 61 R N -0.214 120.363 120.500 0.128 0.000 3.525 61 R HA -0.166 4.174 4.340 0.000 0.000 0.276 61 R C 1.097 177.397 176.300 -0.001 0.000 1.116 61 R CA 0.901 57.070 56.100 0.115 0.000 0.745 61 R CB -2.690 27.736 30.300 0.212 0.000 1.185 61 R HN 0.644 nan 8.270 nan 0.000 0.454 62 G N -1.808 106.979 108.800 -0.023 0.000 2.199 62 G HA2 -0.395 3.565 3.960 0.000 0.000 0.254 62 G HA3 -0.395 3.565 3.960 0.000 0.000 0.254 62 G C 0.043 174.842 174.900 -0.167 0.000 0.982 62 G CA 0.461 45.483 45.100 -0.130 0.000 0.632 62 G HN 0.409 nan 8.290 nan 0.000 0.529 63 Y N 1.469 121.791 120.300 0.036 0.000 2.377 63 Y HA 0.408 4.958 4.550 0.000 0.000 0.330 63 Y C 2.040 177.983 175.900 0.072 0.000 1.108 63 Y CA 0.747 58.879 58.100 0.053 0.000 1.308 63 Y CB 1.377 39.865 38.460 0.047 0.000 1.216 63 Y HN 0.203 nan 8.280 nan 0.000 0.518 64 T N -2.013 112.702 114.554 0.269 0.000 3.000 64 T HA 0.162 4.512 4.350 0.000 0.000 0.248 64 T C 0.198 174.964 174.700 0.109 0.000 1.034 64 T CA 0.244 62.472 62.100 0.213 0.000 1.060 64 T CB 0.064 69.122 68.868 0.317 0.000 0.983 64 T HN 0.541 nan 8.240 nan 0.000 0.482 65 H N 0.654 119.830 119.070 0.176 0.000 2.572 65 H HA 0.729 5.286 4.556 0.000 0.000 0.359 65 H C -1.114 174.153 175.328 -0.101 0.000 1.134 65 H CA -0.872 55.208 56.048 0.052 0.000 1.187 65 H CB 2.178 32.051 29.762 0.185 0.000 1.597 65 H HN 0.400 nan 8.280 nan 0.000 0.524 66 A N 3.335 126.029 122.820 -0.209 0.000 2.356 66 A HA 0.636 4.956 4.320 0.000 0.000 0.310 66 A C -1.495 175.861 177.584 -0.380 0.000 1.075 66 A CA -0.586 51.348 52.037 -0.173 0.000 0.746 66 A CB 0.629 19.576 19.000 -0.088 0.000 1.221 66 A HN 0.495 nan 8.150 nan 0.000 0.443 67 F N 0.938 120.989 119.950 0.168 0.000 2.507 67 F HA 0.439 4.966 4.527 0.000 0.000 0.328 67 F C 0.320 176.099 175.800 -0.034 0.000 1.136 67 F CA -0.172 57.859 58.000 0.052 0.000 0.930 67 F CB 2.295 41.420 39.000 0.209 0.000 1.166 67 F HN 0.566 nan 8.300 nan 0.000 0.436 68 E N 2.176 122.338 120.200 -0.063 0.000 2.129 68 E HA 0.478 4.829 4.350 0.000 0.000 0.268 68 E C -1.059 175.520 176.600 -0.034 0.000 0.900 68 E CA -0.637 55.730 56.400 -0.055 0.000 0.755 68 E CB 1.902 31.535 29.700 -0.111 0.000 1.117 68 E HN 0.435 nan 8.360 nan 0.000 0.410 69 S N 1.769 117.527 115.700 0.096 0.000 2.472 69 S HA 0.452 4.922 4.470 0.000 0.000 0.303 69 S C -0.340 174.134 174.600 -0.209 0.000 1.099 69 S CA -0.699 57.502 58.200 0.001 0.000 1.077 69 S CB 1.782 65.030 63.200 0.079 0.000 1.031 69 S HN 0.326 nan 8.310 nan 0.000 0.487 70 T N 3.453 117.733 114.554 -0.457 0.000 2.823 70 T HA 0.683 5.033 4.350 0.000 0.000 0.279 70 T C -0.877 173.337 174.700 -0.809 0.000 0.998 70 T CA -0.260 61.598 62.100 -0.403 0.000 0.994 70 T CB 0.298 69.032 68.868 -0.223 0.000 0.960 70 T HN 0.372 nan 8.240 nan 0.000 0.448 71 F N 0.263 120.148 119.950 -0.109 0.000 2.639 71 F HA 0.465 4.992 4.527 0.000 0.000 0.339 71 F C 1.497 177.269 175.800 -0.046 0.000 1.071 71 F CA -1.115 56.834 58.000 -0.085 0.000 0.994 71 F CB 1.324 40.254 39.000 -0.118 0.000 1.341 71 F HN 0.527 nan 8.300 nan 0.000 0.498 72 E N -0.099 120.202 120.200 0.169 0.000 2.474 72 E HA 0.151 4.501 4.350 0.000 0.000 0.194 72 E C -0.452 176.236 176.600 0.147 0.000 1.041 72 E CA 0.254 56.726 56.400 0.120 0.000 0.874 72 E CB 0.482 30.234 29.700 0.087 0.000 0.914 72 E HN 0.543 nan 8.360 nan 0.000 0.498 73 S N -1.551 114.235 115.700 0.143 0.000 2.611 73 S HA 0.239 4.709 4.470 0.000 0.000 0.270 73 S C 0.140 174.739 174.600 -0.001 0.000 1.131 73 S CA -0.946 57.327 58.200 0.121 0.000 0.826 73 S CB 1.425 64.689 63.200 0.107 0.000 1.095 73 S HN -0.110 nan 8.310 nan 0.000 0.461 74 K N 1.145 121.524 120.400 -0.035 0.000 2.044 74 K HA -0.139 4.181 4.320 0.000 0.000 0.210 74 K C 2.442 178.983 176.600 -0.098 0.000 1.049 74 K CA 2.083 58.300 56.287 -0.117 0.000 0.927 74 K CB -0.498 31.967 32.500 -0.059 0.000 0.713 74 K HN 0.764 nan 8.250 nan 0.000 0.443 75 S N 0.307 115.987 115.700 -0.033 0.000 2.368 75 S HA -0.111 4.359 4.470 0.000 0.000 0.225 75 S C 2.278 176.848 174.600 -0.050 0.000 1.030 75 S CA 1.182 59.364 58.200 -0.031 0.000 0.999 75 S CB -0.879 62.324 63.200 0.005 0.000 0.844 75 S HN 0.390 nan 8.310 nan 0.000 0.459 76 G N 1.982 110.767 108.800 -0.024 0.000 2.440 76 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 76 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 76 G C 1.389 176.148 174.900 -0.235 0.000 1.154 76 G CA 1.044 46.151 45.100 0.011 0.000 0.767 76 G HN 0.487 nan 8.290 nan 0.000 0.552 77 L N 0.397 121.286 121.223 -0.557 0.000 2.046 77 L HA -0.028 4.312 4.340 0.000 0.000 0.208 77 L C 2.703 179.289 176.870 -0.472 0.000 1.077 77 L CA 2.429 56.642 54.840 -1.045 0.000 0.747 77 L CB -0.805 40.774 42.059 -0.800 0.000 0.896 77 L HN 0.281 nan 8.230 nan 0.000 0.432 78 Q N 0.080 119.721 119.800 -0.265 0.000 2.084 78 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 78 Q C 2.110 178.050 176.000 -0.101 0.000 0.978 78 Q CA 2.031 57.745 55.803 -0.149 0.000 0.844 78 Q CB -0.190 28.489 28.738 -0.099 0.000 0.898 78 Q HN 0.663 nan 8.270 nan 0.000 0.426 79 E N -1.214 118.940 120.200 -0.076 0.000 2.085 79 E HA -0.241 4.109 4.350 0.000 0.000 0.194 79 E C 1.755 178.353 176.600 -0.003 0.000 0.994 79 E CA 1.323 57.709 56.400 -0.024 0.000 0.801 79 E CB -0.353 29.357 29.700 0.016 0.000 0.743 79 E HN 0.508 nan 8.360 nan 0.000 0.453 80 Y N 1.321 121.529 120.300 -0.153 0.000 2.181 80 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 80 Y C 1.935 177.755 175.900 -0.134 0.000 1.146 80 Y CA 1.400 59.430 58.100 -0.116 0.000 1.164 80 Y CB -0.155 38.194 38.460 -0.186 0.000 0.982 80 Y HN -0.052 nan 8.280 nan 0.000 0.515 81 L N -0.090 121.066 121.223 -0.112 0.000 2.201 81 L HA -0.176 4.164 4.340 0.000 0.000 0.212 81 L C 1.240 178.018 176.870 -0.153 0.000 1.105 81 L CA 1.310 56.054 54.840 -0.160 0.000 0.775 81 L CB -0.381 41.621 42.059 -0.094 0.000 0.913 81 L HN 0.228 nan 8.230 nan 0.000 0.440 82 D N -0.761 119.568 120.400 -0.117 0.000 2.339 82 D HA 0.018 4.659 4.640 0.000 0.000 0.217 82 D C 1.023 177.270 176.300 -0.090 0.000 1.050 82 D CA 0.200 54.147 54.000 -0.088 0.000 0.856 82 D CB 0.208 40.973 40.800 -0.059 0.000 0.922 82 D HN 0.219 nan 8.370 nan 0.000 0.518 83 S N -0.118 115.509 115.700 -0.123 0.000 2.576 83 S HA 0.389 4.859 4.470 0.000 0.000 0.276 83 S C 1.480 176.022 174.600 -0.097 0.000 1.339 83 S CA -0.218 57.922 58.200 -0.100 0.000 1.039 83 S CB 2.090 65.223 63.200 -0.111 0.000 0.902 83 S HN 0.071 nan 8.310 nan 0.000 0.516 84 A N 3.132 125.915 122.820 -0.062 0.000 1.933 84 A HA 0.138 4.458 4.320 0.000 0.000 0.218 84 A C 2.376 179.929 177.584 -0.051 0.000 1.175 84 A CA 1.683 53.691 52.037 -0.049 0.000 0.628 84 A CB -1.548 17.432 19.000 -0.032 0.000 0.814 84 A HN 1.367 nan 8.150 nan 0.000 0.444 85 A N -0.529 122.256 122.820 -0.058 0.000 1.902 85 A HA -0.016 4.304 4.320 0.000 0.000 0.217 85 A C 2.111 179.658 177.584 -0.062 0.000 1.181 85 A CA 1.677 53.683 52.037 -0.051 0.000 0.623 85 A CB -0.592 18.376 19.000 -0.054 0.000 0.818 85 A HN 0.658 nan 8.150 nan 0.000 0.443 86 L N -0.189 120.947 121.223 -0.146 0.000 2.046 86 L HA -0.058 4.282 4.340 0.000 0.000 0.208 86 L C 2.648 179.476 176.870 -0.069 0.000 1.077 86 L CA 2.133 56.865 54.840 -0.180 0.000 0.747 86 L CB -0.746 41.047 42.059 -0.445 0.000 0.896 86 L HN 0.341 nan 8.230 nan 0.000 0.432 87 A N -0.644 122.129 122.820 -0.078 0.000 1.933 87 A HA -0.084 4.236 4.320 0.000 0.000 0.218 87 A C 2.432 179.999 177.584 -0.029 0.000 1.175 87 A CA 1.705 53.709 52.037 -0.055 0.000 0.628 87 A CB -1.046 17.921 19.000 -0.054 0.000 0.814 87 A HN 0.563 nan 8.150 nan 0.000 0.444 88 A N -1.211 121.607 122.820 -0.003 0.000 1.898 88 A HA 0.010 4.330 4.320 0.000 0.000 0.216 88 A C 2.078 179.696 177.584 0.057 0.000 1.181 88 A CA 1.408 53.457 52.037 0.020 0.000 0.620 88 A CB -0.684 18.332 19.000 0.026 0.000 0.819 88 A HN 0.681 nan 8.150 nan 0.000 0.442 89 F N 0.911 120.813 119.950 -0.082 0.000 2.075 89 F HA -0.055 4.472 4.527 0.000 0.000 0.297 89 F C 2.530 178.283 175.800 -0.078 0.000 1.113 89 F CA 1.494 59.437 58.000 -0.095 0.000 1.218 89 F CB -0.236 38.632 39.000 -0.219 0.000 0.984 89 F HN 0.253 nan 8.300 nan 0.000 0.472 90 A N -0.022 122.667 122.820 -0.218 0.000 1.940 90 A HA -0.275 4.045 4.320 0.000 0.000 0.219 90 A C 2.115 179.557 177.584 -0.236 0.000 1.176 90 A CA 1.910 53.782 52.037 -0.273 0.000 0.631 90 A CB -1.097 17.834 19.000 -0.116 0.000 0.814 90 A HN 0.622 nan 8.150 nan 0.000 0.446 91 E N -0.801 119.312 120.200 -0.145 0.000 2.097 91 E HA -0.166 4.184 4.350 0.000 0.000 0.196 91 E C 1.969 178.500 176.600 -0.115 0.000 1.000 91 E CA 1.321 57.659 56.400 -0.102 0.000 0.804 91 E CB -0.352 29.318 29.700 -0.051 0.000 0.740 91 E HN 0.550 nan 8.360 nan 0.000 0.454 92 G N -0.567 108.166 108.800 -0.112 0.000 2.459 92 G HA2 -0.181 3.779 3.960 0.000 0.000 0.213 92 G HA3 -0.181 3.779 3.960 0.000 0.000 0.213 92 G C 1.296 175.955 174.900 -0.401 0.000 1.155 92 G CA 0.148 45.214 45.100 -0.057 0.000 0.811 92 G HN 0.335 nan 8.290 nan 0.000 0.534 93 F N 0.980 120.386 119.950 -0.906 0.000 2.149 93 F HA 0.174 4.701 4.527 0.000 0.000 0.294 93 F C 2.449 177.836 175.800 -0.688 0.000 1.095 93 F CA 0.665 57.911 58.000 -1.258 0.000 1.276 93 F CB 0.044 38.003 39.000 -1.736 0.000 1.023 93 F HN -0.029 nan 8.300 nan 0.000 0.480 94 L N 0.623 121.534 121.223 -0.520 0.000 2.042 94 L HA -0.185 4.155 4.340 0.000 0.000 0.210 94 L C -0.628 176.028 176.870 -0.357 0.000 1.076 94 L CA 1.300 55.885 54.840 -0.424 0.000 0.749 94 L CB -2.236 39.679 42.059 -0.240 0.000 0.893 94 L HN 0.132 nan 8.230 nan 0.000 0.432 95 P HA -0.167 nan 4.420 nan 0.000 0.221 95 P C 1.539 178.721 177.300 -0.198 0.000 1.145 95 P CA 1.603 64.587 63.100 -0.195 0.000 0.795 95 P CB -0.218 31.399 31.700 -0.138 0.000 0.775 96 T N -4.132 110.250 114.554 -0.287 0.000 3.088 96 T HA 0.059 4.409 4.350 0.000 0.000 0.259 96 T C 0.657 175.260 174.700 -0.162 0.000 1.122 96 T CA 0.191 62.189 62.100 -0.170 0.000 1.095 96 T CB -0.734 68.055 68.868 -0.132 0.000 0.930 96 T HN -0.036 nan 8.240 nan 0.000 0.508 97 L N 2.713 123.737 121.223 -0.332 0.000 2.305 97 L HA 0.378 4.718 4.340 0.000 0.000 0.281 97 L C 1.656 178.399 176.870 -0.211 0.000 1.085 97 L CA -0.551 54.072 54.840 -0.363 0.000 0.813 97 L CB 1.354 43.142 42.059 -0.452 0.000 1.157 97 L HN 0.256 nan 8.230 nan 0.000 0.436 98 S N 1.628 117.222 115.700 -0.178 0.000 2.458 98 S HA 0.063 4.533 4.470 0.000 0.000 0.223 98 S C 0.547 175.059 174.600 -0.147 0.000 1.019 98 S CA -0.019 58.103 58.200 -0.131 0.000 0.937 98 S CB 0.185 63.327 63.200 -0.096 0.000 0.788 98 S HN 0.738 nan 8.310 nan 0.000 0.511 99 Q N 0.135 119.826 119.800 -0.182 0.000 2.359 99 Q HA 0.631 4.971 4.340 0.000 0.000 0.274 99 Q C -1.260 174.743 176.000 0.005 0.000 1.074 99 Q CA -0.641 55.075 55.803 -0.145 0.000 0.810 99 Q CB 2.588 31.060 28.738 -0.444 0.000 1.342 99 Q HN 0.344 nan 8.270 nan 0.000 0.427 100 R N 2.239 122.827 120.500 0.146 0.000 2.510 100 R HA 0.586 4.926 4.340 0.000 0.000 0.287 100 R C -2.217 174.207 176.300 0.206 0.000 1.084 100 R CA -0.415 55.788 56.100 0.171 0.000 0.934 100 R CB 1.201 31.521 30.300 0.033 0.000 1.201 100 R HN 0.729 nan 8.270 nan 0.000 0.431 101 L N 5.038 126.348 121.223 0.145 0.000 2.385 101 L HA 0.689 5.029 4.340 0.000 0.000 0.273 101 L C -1.589 175.283 176.870 0.004 0.000 0.990 101 L CA -0.864 53.980 54.840 0.007 0.000 0.821 101 L CB 2.186 44.091 42.059 -0.256 0.000 1.279 101 L HN 0.461 nan 8.230 nan 0.000 0.412 102 V N 6.174 126.108 119.914 0.034 0.000 2.588 102 V HA 0.558 4.678 4.120 0.000 0.000 0.304 102 V C -0.549 175.583 176.094 0.064 0.000 1.042 102 V CA -0.487 61.841 62.300 0.046 0.000 0.877 102 V CB 1.931 33.818 31.823 0.106 0.000 0.996 102 V HN 0.664 nan 8.190 nan 0.000 0.425 103 I N 3.140 123.761 120.570 0.086 0.000 2.656 103 I HA 0.573 4.743 4.170 0.000 0.000 0.292 103 I C -1.601 174.671 176.117 0.258 0.000 1.144 103 I CA -0.332 61.065 61.300 0.161 0.000 1.038 103 I CB 2.294 40.368 38.000 0.124 0.000 1.244 103 I HN 0.575 nan 8.210 nan 0.000 0.420 104 D N 7.416 127.958 120.400 0.235 0.000 2.362 104 D HA 0.534 5.174 4.640 0.000 0.000 0.247 104 D C -1.573 174.833 176.300 0.176 0.000 1.050 104 D CA 0.215 54.291 54.000 0.125 0.000 0.839 104 D CB 1.890 42.715 40.800 0.042 0.000 1.283 104 D HN 0.473 nan 8.370 nan 0.000 0.477 105 Y N -1.755 118.490 120.300 -0.092 0.000 2.592 105 Y HA 0.505 5.055 4.550 0.000 0.000 0.334 105 Y C -0.851 174.913 175.900 -0.227 0.000 1.136 105 Y CA -1.555 56.463 58.100 -0.137 0.000 1.042 105 Y CB 0.593 39.025 38.460 -0.046 0.000 1.325 105 Y HN 0.109 nan 8.280 nan 0.000 0.457 106 F N 2.022 121.882 119.950 -0.150 0.000 2.506 106 F HA 0.242 4.769 4.527 0.000 0.000 0.351 106 F C 0.524 176.140 175.800 -0.306 0.000 1.136 106 F CA -0.284 57.489 58.000 -0.379 0.000 1.298 106 F CB 0.630 39.125 39.000 -0.840 0.000 1.145 106 F HN 0.371 nan 8.300 nan 0.000 0.593 107 L N 4.801 126.030 121.223 0.011 0.000 2.389 107 L HA 0.174 4.515 4.340 0.000 0.000 0.265 107 L C -0.515 176.399 176.870 0.072 0.000 1.167 107 L CA -0.463 54.419 54.840 0.070 0.000 1.045 107 L CB -0.813 41.283 42.059 0.061 0.000 1.351 107 L HN 0.525 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.404 120.300 0.173 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 108 Y CB 0.000 38.510 38.460 0.084 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758