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_G 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 0.000 174.705 174.700 0.009 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 0.006 0.000 0.612 4 R N 2.689 123.196 120.500 0.011 0.000 2.357 4 R HA 0.545 4.885 4.340 0.000 0.000 0.296 4 R C -0.252 176.057 176.300 0.015 0.000 1.052 4 R CA -0.720 55.388 56.100 0.013 0.000 0.988 4 R CB 0.892 31.203 30.300 0.017 0.000 1.025 4 R HN 0.567 nan 8.270 nan 0.000 0.469 5 T N 5.534 120.096 114.554 0.014 0.000 2.762 5 T HA 0.211 4.561 4.350 0.000 0.000 0.303 5 T C -1.554 173.159 174.700 0.022 0.000 0.977 5 T CA -1.198 60.912 62.100 0.016 0.000 0.961 5 T CB 0.688 69.564 68.868 0.013 0.000 0.944 5 T HN 0.454 nan 8.240 nan 0.000 0.481 6 P HA 0.315 nan 4.420 nan 0.000 0.272 6 P C -0.565 176.766 177.300 0.051 0.000 1.223 6 P CA -0.683 62.445 63.100 0.047 0.000 0.784 6 P CB 0.861 32.596 31.700 0.058 0.000 0.923 7 K N 2.269 122.704 120.400 0.059 0.000 2.284 7 K HA 0.294 4.614 4.320 0.000 0.000 0.287 7 K C -0.106 176.616 176.600 0.204 0.000 1.081 7 K CA -0.240 56.088 56.287 0.069 0.000 0.910 7 K CB -0.496 31.937 32.500 -0.112 0.000 1.088 7 K HN 0.380 nan 8.250 nan 0.000 0.478 8 L N 3.548 124.857 121.223 0.145 0.000 2.439 8 L HA 0.241 4.581 4.340 0.000 0.000 0.269 8 L C -0.166 176.778 176.870 0.124 0.000 1.179 8 L CA -0.758 54.153 54.840 0.117 0.000 0.828 8 L CB 0.829 42.910 42.059 0.037 0.000 1.106 8 L HN 0.262 nan 8.230 nan 0.000 0.467 9 V N 2.147 122.081 119.914 0.032 0.000 2.417 9 V HA 0.331 4.451 4.120 0.000 0.000 0.291 9 V C -0.060 175.973 176.094 -0.102 0.000 1.024 9 V CA -0.672 61.551 62.300 -0.129 0.000 0.861 9 V CB 1.656 33.366 31.823 -0.188 0.000 0.985 9 V HN 0.587 nan 8.190 nan 0.000 0.436 10 K N 3.497 123.702 120.400 -0.326 0.000 2.206 10 K HA 0.386 4.706 4.320 0.000 0.000 0.264 10 K C -0.595 175.806 176.600 -0.332 0.000 0.967 10 K CA -0.353 55.695 56.287 -0.397 0.000 0.844 10 K CB 0.737 32.793 32.500 -0.740 0.000 1.099 10 K HN 0.796 nan 8.250 nan 0.000 0.441 11 H N 3.399 122.395 119.070 -0.125 0.000 2.638 11 H HA 0.355 4.911 4.556 0.000 0.000 0.303 11 H C -1.067 174.308 175.328 0.077 0.000 1.034 11 H CA -0.485 55.569 56.048 0.010 0.000 1.225 11 H CB 0.861 30.715 29.762 0.154 0.000 1.394 11 H HN 0.582 nan 8.280 nan 0.000 0.477 12 T N 6.532 121.026 114.554 -0.100 0.000 2.771 12 T HA 0.234 4.584 4.350 0.000 0.000 0.281 12 T C -0.438 174.218 174.700 -0.074 0.000 0.982 12 T CA -0.611 61.483 62.100 -0.011 0.000 0.978 12 T CB 1.018 69.974 68.868 0.146 0.000 0.930 12 T HN 0.415 nan 8.240 nan 0.000 0.447 13 L N 5.371 126.631 121.223 0.062 0.000 2.333 13 L HA 0.648 4.988 4.340 0.000 0.000 0.280 13 L C -1.383 175.653 176.870 0.277 0.000 1.004 13 L CA -0.556 54.391 54.840 0.179 0.000 0.820 13 L CB 0.811 43.103 42.059 0.390 0.000 1.247 13 L HN 0.567 nan 8.230 nan 0.000 0.416 14 L N 4.548 125.843 121.223 0.121 0.000 2.329 14 L HA 0.760 5.100 4.340 0.000 0.000 0.279 14 L C -0.008 177.037 176.870 0.292 0.000 1.014 14 L CA -0.554 54.342 54.840 0.094 0.000 0.814 14 L CB 1.929 43.775 42.059 -0.355 0.000 1.257 14 L HN 0.764 nan 8.230 nan 0.000 0.424 15 T N -0.168 114.651 114.554 0.441 0.000 2.906 15 T HA 0.608 4.958 4.350 0.000 0.000 0.295 15 T C -0.735 174.067 174.700 0.171 0.000 1.075 15 T CA -0.964 61.297 62.100 0.269 0.000 1.005 15 T CB 2.692 71.519 68.868 -0.068 0.000 1.136 15 T HN 0.629 nan 8.240 nan 0.000 0.498 16 R N 1.008 121.435 120.500 -0.122 0.000 2.621 16 R HA 0.606 4.946 4.340 0.000 0.000 0.292 16 R C -1.423 174.661 176.300 -0.360 0.000 0.969 16 R CA -0.877 55.126 56.100 -0.163 0.000 0.887 16 R CB 1.160 31.354 30.300 -0.178 0.000 1.180 16 R HN 0.628 nan 8.270 nan 0.000 0.450 17 F N 2.731 122.693 119.950 0.020 0.000 2.384 17 F HA 0.332 4.859 4.527 0.000 0.000 0.338 17 F C 0.861 176.641 175.800 -0.035 0.000 1.103 17 F CA -0.336 57.640 58.000 -0.039 0.000 1.157 17 F CB 0.948 39.935 39.000 -0.021 0.000 1.167 17 F HN 0.250 nan 8.300 nan 0.000 0.529 18 K N 1.737 122.194 120.400 0.095 0.000 2.518 18 K HA -0.080 4.240 4.320 0.000 0.000 0.276 18 K C 0.385 177.035 176.600 0.083 0.000 0.974 18 K CA 0.078 56.396 56.287 0.051 0.000 0.986 18 K CB 0.352 32.861 32.500 0.015 0.000 0.901 18 K HN 0.569 nan 8.250 nan 0.000 0.497 19 D N 2.473 122.904 120.400 0.052 0.000 2.221 19 D HA -0.144 4.496 4.640 0.000 0.000 0.204 19 D C 0.942 177.268 176.300 0.044 0.000 0.982 19 D CA 1.407 55.437 54.000 0.050 0.000 0.857 19 D CB 0.155 40.974 40.800 0.031 0.000 0.934 19 D HN 0.495 nan 8.370 nan 0.000 0.475 20 E N -0.222 120.000 120.200 0.036 0.000 2.435 20 E HA 0.033 4.383 4.350 0.000 0.000 0.195 20 E C 0.299 176.919 176.600 0.032 0.000 1.029 20 E CA 0.056 56.473 56.400 0.028 0.000 0.865 20 E CB 0.288 30.000 29.700 0.019 0.000 0.833 20 E HN 0.211 nan 8.360 nan 0.000 0.510 21 I N 2.562 123.159 120.570 0.046 0.000 2.471 21 I HA 0.038 4.208 4.170 0.000 0.000 0.286 21 I C 0.862 176.987 176.117 0.012 0.000 1.079 21 I CA -0.237 61.086 61.300 0.038 0.000 1.398 21 I CB 0.037 38.075 38.000 0.062 0.000 1.403 21 I HN 0.004 nan 8.210 nan 0.000 0.530 22 T N 3.823 118.379 114.554 0.003 0.000 2.868 22 T HA 0.186 4.536 4.350 0.000 0.000 0.292 22 T C 1.353 176.035 174.700 -0.031 0.000 1.028 22 T CA -0.590 61.507 62.100 -0.005 0.000 1.059 22 T CB 1.490 70.357 68.868 -0.002 0.000 0.991 22 T HN 0.644 nan 8.240 nan 0.000 0.531 23 R N 0.931 121.423 120.500 -0.013 0.000 2.103 23 R HA -0.192 4.148 4.340 0.000 0.000 0.242 23 R C 1.678 177.965 176.300 -0.021 0.000 1.142 23 R CA 2.223 58.316 56.100 -0.010 0.000 0.960 23 R CB -0.668 29.645 30.300 0.021 0.000 0.858 23 R HN 0.855 nan 8.270 nan 0.000 0.439 24 E N 0.510 120.699 120.200 -0.017 0.000 2.072 24 E HA -0.155 4.195 4.350 0.000 0.000 0.191 24 E C 2.246 178.816 176.600 -0.049 0.000 0.985 24 E CA 1.444 57.830 56.400 -0.024 0.000 0.801 24 E CB -0.132 29.556 29.700 -0.020 0.000 0.750 24 E HN 0.465 nan 8.360 nan 0.000 0.452 25 Q N 0.003 119.774 119.800 -0.049 0.000 2.061 25 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 25 Q C 2.268 178.260 176.000 -0.014 0.000 0.984 25 Q CA 1.266 57.037 55.803 -0.053 0.000 0.846 25 Q CB -0.181 28.573 28.738 0.028 0.000 0.902 25 Q HN 0.334 nan 8.270 nan 0.000 0.421 26 I N 0.907 121.430 120.570 -0.078 0.000 2.226 26 I HA -0.273 3.897 4.170 0.000 0.000 0.245 26 I C 1.600 177.685 176.117 -0.053 0.000 1.100 26 I CA 0.987 62.172 61.300 -0.190 0.000 1.374 26 I CB -0.223 37.457 38.000 -0.532 0.000 1.057 26 I HN 0.148 nan 8.210 nan 0.000 0.413 27 D N 0.700 121.077 120.400 -0.039 0.000 2.144 27 D HA -0.148 4.492 4.640 0.000 0.000 0.199 27 D C 1.876 178.170 176.300 -0.010 0.000 0.984 27 D CA 1.300 55.299 54.000 -0.001 0.000 0.834 27 D CB -0.450 40.364 40.800 0.023 0.000 0.955 27 D HN 0.427 nan 8.370 nan 0.000 0.465 28 N N -0.756 117.910 118.700 -0.057 0.000 2.142 28 N HA -0.121 4.619 4.740 0.000 0.000 0.186 28 N C 1.760 177.215 175.510 -0.092 0.000 1.023 28 N CA 0.531 53.515 53.050 -0.110 0.000 0.852 28 N CB -0.093 38.263 38.487 -0.218 0.000 0.998 28 N HN 0.213 nan 8.380 nan 0.000 0.424 29 Y N 1.153 121.485 120.300 0.053 0.000 2.224 29 Y HA -0.105 4.445 4.550 0.000 0.000 0.289 29 Y C 2.098 178.041 175.900 0.071 0.000 1.146 29 Y CA 0.644 58.826 58.100 0.137 0.000 1.182 29 Y CB -0.053 38.572 38.460 0.274 0.000 0.983 29 Y HN 0.076 nan 8.280 nan 0.000 0.524 30 I N -0.009 120.646 120.570 0.143 0.000 2.286 30 I HA -0.325 3.845 4.170 0.000 0.000 0.248 30 I C 1.724 177.830 176.117 -0.019 0.000 1.115 30 I CA 0.999 62.291 61.300 -0.013 0.000 1.392 30 I CB -0.369 37.480 38.000 -0.252 0.000 1.065 30 I HN 0.317 nan 8.210 nan 0.000 0.418 31 N N 0.877 119.581 118.700 0.006 0.000 2.142 31 N HA -0.172 4.568 4.740 0.000 0.000 0.186 31 N C 1.411 176.896 175.510 -0.042 0.000 1.023 31 N CA 1.338 54.391 53.050 0.004 0.000 0.852 31 N CB -0.467 38.026 38.487 0.010 0.000 0.998 31 N HN 0.308 nan 8.380 nan 0.000 0.424 32 D N -0.042 120.348 120.400 -0.016 0.000 2.149 32 D HA -0.155 4.485 4.640 0.000 0.000 0.198 32 D C 1.714 177.813 176.300 -0.335 0.000 0.990 32 D CA 0.712 54.688 54.000 -0.040 0.000 0.839 32 D CB -0.360 40.563 40.800 0.204 0.000 0.948 32 D HN 0.444 nan 8.370 nan 0.000 0.460 33 Y N 0.930 120.812 120.300 -0.696 0.000 2.184 33 Y HA -0.209 4.341 4.550 0.000 0.000 0.290 33 Y C 2.342 177.622 175.900 -1.033 0.000 1.129 33 Y CA 1.106 58.460 58.100 -1.244 0.000 1.144 33 Y CB 0.167 38.026 38.460 -1.001 0.000 0.995 33 Y HN -0.071 nan 8.280 nan 0.000 0.513 34 T N 0.429 114.650 114.554 -0.555 0.000 2.720 34 T HA -0.255 4.095 4.350 0.000 0.000 0.268 34 T C 1.432 175.936 174.700 -0.327 0.000 1.037 34 T CA 1.684 63.506 62.100 -0.463 0.000 1.144 34 T CB -0.586 68.294 68.868 0.020 0.000 0.864 34 T HN 0.346 nan 8.240 nan 0.000 0.444 35 N N 0.898 119.459 118.700 -0.231 0.000 2.258 35 N HA -0.047 4.693 4.740 0.000 0.000 0.187 35 N C 1.604 177.011 175.510 -0.171 0.000 1.012 35 N CA 0.768 53.723 53.050 -0.158 0.000 0.870 35 N CB -0.514 37.907 38.487 -0.111 0.000 0.977 35 N HN 0.382 nan 8.380 nan 0.000 0.434 36 L N -0.175 120.894 121.223 -0.257 0.000 2.187 36 L HA -0.166 4.174 4.340 0.000 0.000 0.213 36 L C 2.221 179.030 176.870 -0.101 0.000 1.100 36 L CA 0.632 55.370 54.840 -0.170 0.000 0.765 36 L CB -0.457 41.497 42.059 -0.176 0.000 0.904 36 L HN 0.343 nan 8.230 nan 0.000 0.437 37 L N 0.039 121.163 121.223 -0.165 0.000 2.043 37 L HA -0.307 4.034 4.340 0.000 0.000 0.212 37 L C 2.213 179.051 176.870 -0.053 0.000 1.075 37 L CA 1.889 56.668 54.840 -0.101 0.000 0.752 37 L CB -0.299 41.705 42.059 -0.092 0.000 0.891 37 L HN 0.340 nan 8.230 nan 0.000 0.432 38 D N -0.500 119.868 120.400 -0.053 0.000 2.178 38 D HA -0.151 4.489 4.640 0.000 0.000 0.202 38 D C 2.152 178.440 176.300 -0.019 0.000 0.974 38 D CA 0.975 54.956 54.000 -0.030 0.000 0.841 38 D CB 0.093 40.875 40.800 -0.030 0.000 0.953 38 D HN 0.262 nan 8.370 nan 0.000 0.478 39 L N -0.353 120.856 121.223 -0.023 0.000 2.446 39 L HA 0.203 4.543 4.340 0.000 0.000 0.219 39 L C 0.407 177.286 176.870 0.015 0.000 1.116 39 L CA 0.236 55.070 54.840 -0.009 0.000 0.844 39 L CB 0.325 42.371 42.059 -0.022 0.000 0.970 39 L HN -0.006 nan 8.230 nan 0.000 0.457 40 I N 0.640 121.234 120.570 0.040 0.000 2.464 40 I HA 0.184 4.354 4.170 0.000 0.000 0.277 40 I C -1.701 174.470 176.117 0.090 0.000 1.040 40 I CA -1.522 59.836 61.300 0.097 0.000 1.153 40 I CB 1.876 40.006 38.000 0.216 0.000 1.274 40 I HN -0.194 nan 8.210 nan 0.000 0.469 41 P HA -0.118 nan 4.420 nan 0.000 0.223 41 P C 1.457 178.798 177.300 0.069 0.000 1.151 41 P CA 0.934 64.064 63.100 0.050 0.000 0.787 41 P CB 0.153 31.876 31.700 0.039 0.000 0.788 42 S N -1.919 113.858 115.700 0.129 0.000 2.515 42 S HA -0.017 4.453 4.470 0.000 0.000 0.231 42 S C 0.988 175.691 174.600 0.171 0.000 0.987 42 S CA 0.101 58.411 58.200 0.183 0.000 0.936 42 S CB -0.990 62.362 63.200 0.253 0.000 0.766 42 S HN 0.093 nan 8.310 nan 0.000 0.528 43 M N 1.907 121.536 119.600 0.047 0.000 2.188 43 M HA 0.209 4.689 4.480 0.000 0.000 0.354 43 M C 0.405 176.546 176.300 -0.264 0.000 1.342 43 M CA -0.239 54.847 55.300 -0.356 0.000 1.117 43 M CB 0.679 33.112 32.600 -0.278 0.000 1.670 43 M HN -0.064 nan 8.290 nan 0.000 0.466 44 K N 1.877 122.067 120.400 -0.351 0.000 2.308 44 K HA 0.197 4.517 4.320 0.000 0.000 0.197 44 K C 0.222 176.730 176.600 -0.152 0.000 1.049 44 K CA 0.502 56.676 56.287 -0.188 0.000 0.991 44 K CB 0.290 32.697 32.500 -0.154 0.000 0.836 44 K HN 0.794 nan 8.250 nan 0.000 0.500 45 S N -0.947 114.636 115.700 -0.195 0.000 2.588 45 S HA 0.651 5.121 4.470 0.000 0.000 0.269 45 S C -1.467 173.119 174.600 -0.024 0.000 1.157 45 S CA -1.001 57.145 58.200 -0.091 0.000 0.824 45 S CB 1.459 64.609 63.200 -0.084 0.000 1.126 45 S HN 0.070 nan 8.310 nan 0.000 0.464 46 F N 1.482 121.351 119.950 -0.135 0.000 2.607 46 F HA 0.634 5.161 4.527 0.000 0.000 0.322 46 F C -1.496 174.294 175.800 -0.017 0.000 1.176 46 F CA -0.318 57.621 58.000 -0.101 0.000 0.977 46 F CB 1.460 40.392 39.000 -0.113 0.000 1.242 46 F HN 0.787 nan 8.300 nan 0.000 0.465 47 N N 5.865 124.244 118.700 -0.535 0.000 2.284 47 N HA 0.448 5.188 4.740 0.000 0.000 0.289 47 N C -1.864 173.331 175.510 -0.524 0.000 1.179 47 N CA -0.411 52.376 53.050 -0.439 0.000 0.774 47 N CB 2.825 41.152 38.487 -0.267 0.000 1.548 47 N HN 0.753 nan 8.380 nan 0.000 0.473 48 W N -0.144 120.864 121.300 -0.487 0.000 3.075 48 W HA 0.765 5.425 4.660 0.000 0.000 0.334 48 W C -1.109 175.251 176.519 -0.265 0.000 1.243 48 W CA -0.900 56.191 57.345 -0.423 0.000 1.170 48 W CB 0.854 30.107 29.460 -0.344 0.000 1.452 48 W HN 0.624 nan 8.180 nan 0.000 0.572 49 G N 0.552 109.203 108.800 -0.248 0.000 2.561 49 G HA2 0.599 4.559 3.960 0.000 0.000 0.310 49 G HA3 0.599 4.559 3.960 0.000 0.000 0.310 49 G C -1.419 173.416 174.900 -0.108 0.000 1.292 49 G CA -0.200 44.670 45.100 -0.384 0.000 0.811 49 G HN 0.845 nan 8.290 nan 0.000 0.482 50 T N -1.882 112.572 114.554 -0.167 0.000 2.908 50 T HA 0.545 4.895 4.350 0.000 0.000 0.290 50 T C -0.663 173.963 174.700 -0.123 0.000 1.034 50 T CA -0.417 61.572 62.100 -0.186 0.000 1.010 50 T CB 1.998 70.731 68.868 -0.225 0.000 1.068 50 T HN 0.650 nan 8.240 nan 0.000 0.481 51 D N 1.076 121.424 120.400 -0.088 0.000 2.581 51 D HA -0.057 4.583 4.640 0.000 0.000 0.238 51 D C 0.892 177.166 176.300 -0.044 0.000 1.145 51 D CA 0.067 54.042 54.000 -0.042 0.000 0.866 51 D CB 0.180 40.978 40.800 -0.005 0.000 1.151 51 D HN 0.577 nan 8.370 nan 0.000 0.500 52 L N 3.457 124.654 121.223 -0.043 0.000 2.395 52 L HA 0.122 4.462 4.340 0.000 0.000 0.218 52 L C 1.952 178.807 176.870 -0.024 0.000 1.130 52 L CA 0.546 55.362 54.840 -0.040 0.000 0.826 52 L CB -0.444 41.588 42.059 -0.045 0.000 0.941 52 L HN 0.840 nan 8.230 nan 0.000 0.451 53 G N -0.248 108.543 108.800 -0.015 0.000 2.147 53 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 53 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 53 G C 0.613 175.509 174.900 -0.006 0.000 1.005 53 G CA 0.462 45.558 45.100 -0.006 0.000 0.713 53 G HN 0.332 nan 8.290 nan 0.000 0.515 54 M N -0.309 119.285 119.600 -0.010 0.000 2.382 54 M HA 0.250 4.730 4.480 0.000 0.000 0.247 54 M C 0.756 177.053 176.300 -0.006 0.000 1.104 54 M CA 0.409 55.704 55.300 -0.010 0.000 1.030 54 M CB 0.305 32.896 32.600 -0.015 0.000 1.424 54 M HN 0.162 nan 8.290 nan 0.000 0.486 55 E N 0.381 120.580 120.200 -0.003 0.000 2.239 55 E HA 0.263 4.614 4.350 0.000 0.000 0.261 55 E C -0.495 176.107 176.600 0.004 0.000 1.016 55 E CA -0.324 56.076 56.400 0.000 0.000 0.882 55 E CB 1.357 31.058 29.700 0.002 0.000 1.190 55 E HN -0.086 nan 8.360 nan 0.000 0.415 56 S N 0.102 115.805 115.700 0.005 0.000 2.558 56 S HA 0.052 4.522 4.470 0.000 0.000 0.293 56 S C 1.149 175.755 174.600 0.010 0.000 1.292 56 S CA 0.353 58.557 58.200 0.006 0.000 1.063 56 S CB 0.494 63.698 63.200 0.006 0.000 0.831 56 S HN 0.555 nan 8.310 nan 0.000 0.499 57 A N 4.139 126.965 122.820 0.010 0.000 2.019 57 A HA -0.095 4.225 4.320 0.000 0.000 0.219 57 A C 2.075 179.669 177.584 0.017 0.000 1.164 57 A CA 1.535 53.580 52.037 0.013 0.000 0.644 57 A CB -0.478 18.528 19.000 0.011 0.000 0.805 57 A HN 0.961 nan 8.150 nan 0.000 0.449 58 E N 0.527 120.737 120.200 0.016 0.000 2.371 58 E HA -0.047 4.303 4.350 0.000 0.000 0.194 58 E C 1.677 178.295 176.600 0.030 0.000 1.012 58 E CA 0.561 56.973 56.400 0.020 0.000 0.860 58 E CB -0.579 29.131 29.700 0.016 0.000 0.811 58 E HN 0.614 nan 8.360 nan 0.000 0.502 59 L N 2.115 123.355 121.223 0.029 0.000 2.291 59 L HA -0.106 4.234 4.340 0.000 0.000 0.214 59 L C 2.243 179.144 176.870 0.053 0.000 1.120 59 L CA 1.278 56.138 54.840 0.033 0.000 0.799 59 L CB -0.606 41.465 42.059 0.021 0.000 0.925 59 L HN 0.225 nan 8.230 nan 0.000 0.446 60 N N 0.272 119.010 118.700 0.064 0.000 2.515 60 N HA -0.180 4.560 4.740 0.000 0.000 0.185 60 N C 0.230 175.851 175.510 0.186 0.000 1.109 60 N CA 0.204 53.320 53.050 0.110 0.000 0.903 60 N CB -0.046 38.498 38.487 0.096 0.000 0.969 60 N HN 0.128 nan 8.380 nan 0.000 0.450 61 R N -0.344 120.229 120.500 0.122 0.000 3.516 61 R HA -0.169 4.171 4.340 0.000 0.000 0.271 61 R C 1.117 177.413 176.300 -0.007 0.000 1.098 61 R CA 0.907 57.072 56.100 0.109 0.000 0.732 61 R CB -2.712 27.708 30.300 0.201 0.000 1.152 61 R HN 0.648 nan 8.270 nan 0.000 0.455 62 G N -1.700 107.086 108.800 -0.024 0.000 2.179 62 G HA2 -0.400 3.560 3.960 0.000 0.000 0.260 62 G HA3 -0.400 3.560 3.960 0.000 0.000 0.260 62 G C 0.074 174.886 174.900 -0.147 0.000 0.977 62 G CA 0.558 45.590 45.100 -0.113 0.000 0.641 62 G HN 0.433 nan 8.290 nan 0.000 0.533 63 Y N 1.280 121.602 120.300 0.038 0.000 2.377 63 Y HA 0.395 4.945 4.550 0.000 0.000 0.330 63 Y C 2.038 177.982 175.900 0.073 0.000 1.108 63 Y CA 0.791 58.925 58.100 0.056 0.000 1.308 63 Y CB 1.275 39.766 38.460 0.050 0.000 1.216 63 Y HN 0.205 nan 8.280 nan 0.000 0.518 64 T N -2.153 112.559 114.554 0.263 0.000 2.990 64 T HA 0.179 4.529 4.350 0.000 0.000 0.249 64 T C 0.146 174.891 174.700 0.075 0.000 1.039 64 T CA 0.181 62.392 62.100 0.186 0.000 1.036 64 T CB 0.083 69.119 68.868 0.279 0.000 0.994 64 T HN 0.553 nan 8.240 nan 0.000 0.489 65 H N 0.582 119.764 119.070 0.187 0.000 2.637 65 H HA 0.725 5.281 4.556 0.000 0.000 0.363 65 H C -1.177 174.107 175.328 -0.074 0.000 1.131 65 H CA -0.856 55.236 56.048 0.074 0.000 1.183 65 H CB 2.220 32.112 29.762 0.217 0.000 1.637 65 H HN 0.387 nan 8.280 nan 0.000 0.531 66 A N 3.375 126.087 122.820 -0.180 0.000 2.356 66 A HA 0.643 4.963 4.320 0.000 0.000 0.310 66 A C -1.473 175.878 177.584 -0.388 0.000 1.075 66 A CA -0.587 51.353 52.037 -0.162 0.000 0.746 66 A CB 0.606 19.559 19.000 -0.078 0.000 1.221 66 A HN 0.490 nan 8.150 nan 0.000 0.443 67 F N 1.002 121.058 119.950 0.177 0.000 2.477 67 F HA 0.444 4.971 4.527 0.000 0.000 0.335 67 F C 0.373 176.156 175.800 -0.029 0.000 1.130 67 F CA -0.144 57.890 58.000 0.056 0.000 0.948 67 F CB 2.229 41.383 39.000 0.258 0.000 1.154 67 F HN 0.565 nan 8.300 nan 0.000 0.439 68 E N 2.141 122.299 120.200 -0.069 0.000 2.155 68 E HA 0.469 4.819 4.350 0.000 0.000 0.264 68 E C -1.108 175.476 176.600 -0.027 0.000 0.886 68 E CA -0.624 55.751 56.400 -0.043 0.000 0.752 68 E CB 1.997 31.635 29.700 -0.103 0.000 1.133 68 E HN 0.429 nan 8.360 nan 0.000 0.414 69 S N 1.780 117.541 115.700 0.101 0.000 2.478 69 S HA 0.410 4.880 4.470 0.000 0.000 0.312 69 S C -0.393 174.075 174.600 -0.220 0.000 1.094 69 S CA -0.638 57.566 58.200 0.007 0.000 1.081 69 S CB 1.756 65.022 63.200 0.111 0.000 1.007 69 S HN 0.319 nan 8.310 nan 0.000 0.475 70 T N 3.761 118.039 114.554 -0.460 0.000 2.824 70 T HA 0.682 5.032 4.350 0.000 0.000 0.280 70 T C -0.868 173.323 174.700 -0.849 0.000 0.995 70 T CA -0.222 61.621 62.100 -0.429 0.000 1.009 70 T CB 0.267 68.993 68.868 -0.237 0.000 0.955 70 T HN 0.363 nan 8.240 nan 0.000 0.452 71 F N 0.294 120.174 119.950 -0.117 0.000 2.611 71 F HA 0.441 4.968 4.527 0.000 0.000 0.324 71 F C 1.398 177.166 175.800 -0.054 0.000 1.061 71 F CA -1.097 56.845 58.000 -0.097 0.000 0.954 71 F CB 1.529 40.451 39.000 -0.130 0.000 1.301 71 F HN 0.539 nan 8.300 nan 0.000 0.482 72 E N 0.069 120.362 120.200 0.154 0.000 2.479 72 E HA 0.146 4.496 4.350 0.000 0.000 0.193 72 E C -0.387 176.299 176.600 0.143 0.000 1.049 72 E CA 0.228 56.695 56.400 0.112 0.000 0.870 72 E CB 0.436 30.183 29.700 0.078 0.000 0.944 72 E HN 0.553 nan 8.360 nan 0.000 0.492 73 S N -1.633 114.152 115.700 0.143 0.000 2.627 73 S HA 0.243 4.713 4.470 0.000 0.000 0.268 73 S C 0.085 174.688 174.600 0.006 0.000 1.130 73 S CA -0.958 57.316 58.200 0.123 0.000 0.819 73 S CB 1.322 64.587 63.200 0.108 0.000 1.100 73 S HN -0.101 nan 8.310 nan 0.000 0.465 74 K N 1.039 121.425 120.400 -0.024 0.000 2.097 74 K HA -0.086 4.234 4.320 0.000 0.000 0.206 74 K C 2.417 178.963 176.600 -0.089 0.000 1.049 74 K CA 1.779 57.999 56.287 -0.111 0.000 0.933 74 K CB -0.411 32.052 32.500 -0.061 0.000 0.717 74 K HN 0.738 nan 8.250 nan 0.000 0.442 75 S N 0.440 116.124 115.700 -0.027 0.000 2.368 75 S HA -0.114 4.356 4.470 0.000 0.000 0.225 75 S C 2.281 176.854 174.600 -0.046 0.000 1.030 75 S CA 1.199 59.383 58.200 -0.027 0.000 0.999 75 S CB -0.866 62.339 63.200 0.009 0.000 0.844 75 S HN 0.373 nan 8.310 nan 0.000 0.459 76 G N 1.742 110.531 108.800 -0.018 0.000 2.422 76 G HA2 -0.086 3.874 3.960 0.000 0.000 0.218 76 G HA3 -0.086 3.874 3.960 0.000 0.000 0.218 76 G C 1.394 176.162 174.900 -0.221 0.000 1.146 76 G CA 0.958 46.071 45.100 0.021 0.000 0.769 76 G HN 0.490 nan 8.290 nan 0.000 0.547 77 L N 0.337 121.257 121.223 -0.505 0.000 2.056 77 L HA 0.031 4.371 4.340 0.000 0.000 0.207 77 L C 2.681 179.256 176.870 -0.492 0.000 1.078 77 L CA 2.322 56.539 54.840 -1.038 0.000 0.749 77 L CB -0.703 40.883 42.059 -0.788 0.000 0.901 77 L HN 0.272 nan 8.230 nan 0.000 0.433 78 Q N 0.063 119.705 119.800 -0.263 0.000 2.124 78 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 78 Q C 2.231 178.169 176.000 -0.103 0.000 0.977 78 Q CA 2.076 57.790 55.803 -0.148 0.000 0.850 78 Q CB -0.288 28.393 28.738 -0.095 0.000 0.901 78 Q HN 0.684 nan 8.270 nan 0.000 0.429 79 E N -1.333 118.820 120.200 -0.079 0.000 2.058 79 E HA -0.262 4.088 4.350 0.000 0.000 0.194 79 E C 1.775 178.372 176.600 -0.004 0.000 0.997 79 E CA 1.355 57.740 56.400 -0.025 0.000 0.801 79 E CB -0.327 29.380 29.700 0.011 0.000 0.746 79 E HN 0.580 nan 8.360 nan 0.000 0.450 80 Y N 1.003 121.207 120.300 -0.160 0.000 2.145 80 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 80 Y C 1.948 177.762 175.900 -0.144 0.000 1.145 80 Y CA 1.721 59.745 58.100 -0.128 0.000 1.148 80 Y CB -0.260 38.079 38.460 -0.201 0.000 0.981 80 Y HN 0.020 nan 8.280 nan 0.000 0.507 81 L N -0.009 121.131 121.223 -0.139 0.000 2.191 81 L HA -0.198 4.143 4.340 0.000 0.000 0.212 81 L C 1.251 178.024 176.870 -0.162 0.000 1.103 81 L CA 1.375 56.103 54.840 -0.185 0.000 0.769 81 L CB -0.428 41.569 42.059 -0.104 0.000 0.908 81 L HN 0.224 nan 8.230 nan 0.000 0.438 82 D N -0.683 119.644 120.400 -0.121 0.000 2.339 82 D HA 0.018 4.658 4.640 0.000 0.000 0.217 82 D C 1.020 177.266 176.300 -0.089 0.000 1.050 82 D CA 0.199 54.146 54.000 -0.088 0.000 0.856 82 D CB 0.167 40.931 40.800 -0.060 0.000 0.922 82 D HN 0.242 nan 8.370 nan 0.000 0.518 83 S N -0.397 115.228 115.700 -0.125 0.000 2.592 83 S HA 0.472 4.942 4.470 0.000 0.000 0.271 83 S C 1.428 175.974 174.600 -0.091 0.000 1.326 83 S CA -0.276 57.865 58.200 -0.097 0.000 1.024 83 S CB 2.163 65.301 63.200 -0.103 0.000 0.921 83 S HN 0.041 nan 8.310 nan 0.000 0.527 84 A N 2.590 125.376 122.820 -0.058 0.000 1.930 84 A HA 0.202 4.523 4.320 0.000 0.000 0.217 84 A C 2.373 179.931 177.584 -0.042 0.000 1.175 84 A CA 1.523 53.534 52.037 -0.044 0.000 0.627 84 A CB -1.588 17.395 19.000 -0.028 0.000 0.815 84 A HN 1.359 nan 8.150 nan 0.000 0.443 85 A N -0.428 122.364 122.820 -0.045 0.000 1.902 85 A HA -0.063 4.257 4.320 0.000 0.000 0.217 85 A C 2.134 179.690 177.584 -0.046 0.000 1.181 85 A CA 1.769 53.785 52.037 -0.036 0.000 0.623 85 A CB -0.590 18.388 19.000 -0.037 0.000 0.818 85 A HN 0.680 nan 8.150 nan 0.000 0.443 86 L N -0.370 120.776 121.223 -0.128 0.000 2.056 86 L HA -0.004 4.336 4.340 0.000 0.000 0.207 86 L C 2.667 179.507 176.870 -0.050 0.000 1.078 86 L CA 2.106 56.849 54.840 -0.161 0.000 0.749 86 L CB -0.741 41.048 42.059 -0.450 0.000 0.901 86 L HN 0.329 nan 8.230 nan 0.000 0.433 87 A N -0.396 122.382 122.820 -0.069 0.000 1.902 87 A HA -0.132 4.188 4.320 0.000 0.000 0.217 87 A C 2.456 180.026 177.584 -0.022 0.000 1.181 87 A CA 1.844 53.852 52.037 -0.049 0.000 0.623 87 A CB -1.178 17.791 19.000 -0.051 0.000 0.818 87 A HN 0.577 nan 8.150 nan 0.000 0.443 88 A N -1.181 121.641 122.820 0.004 0.000 1.902 88 A HA -0.059 4.261 4.320 0.000 0.000 0.217 88 A C 2.098 179.721 177.584 0.065 0.000 1.181 88 A CA 1.564 53.618 52.037 0.027 0.000 0.623 88 A CB -0.712 18.309 19.000 0.035 0.000 0.818 88 A HN 0.737 nan 8.150 nan 0.000 0.443 89 F N 0.800 120.710 119.950 -0.067 0.000 2.113 89 F HA -0.018 4.509 4.527 0.000 0.000 0.297 89 F C 2.485 178.251 175.800 -0.057 0.000 1.103 89 F CA 1.462 59.418 58.000 -0.073 0.000 1.248 89 F CB -0.224 38.675 39.000 -0.169 0.000 0.999 89 F HN 0.242 nan 8.300 nan 0.000 0.475 90 A N -0.017 122.655 122.820 -0.246 0.000 1.972 90 A HA -0.228 4.092 4.320 0.000 0.000 0.219 90 A C 2.082 179.527 177.584 -0.233 0.000 1.169 90 A CA 1.679 53.544 52.037 -0.287 0.000 0.635 90 A CB -1.029 17.902 19.000 -0.115 0.000 0.810 90 A HN 0.622 nan 8.150 nan 0.000 0.446 91 E N -0.481 119.631 120.200 -0.147 0.000 2.070 91 E HA -0.173 4.177 4.350 0.000 0.000 0.197 91 E C 1.903 178.432 176.600 -0.118 0.000 1.004 91 E CA 1.582 57.920 56.400 -0.104 0.000 0.805 91 E CB -0.418 29.250 29.700 -0.053 0.000 0.744 91 E HN 0.499 nan 8.360 nan 0.000 0.451 92 G N -0.825 107.903 108.800 -0.120 0.000 2.492 92 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 92 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 92 G C 1.294 175.972 174.900 -0.370 0.000 1.147 92 G CA 0.178 45.236 45.100 -0.069 0.000 0.809 92 G HN 0.360 nan 8.290 nan 0.000 0.533 93 F N 0.883 120.328 119.950 -0.843 0.000 2.187 93 F HA 0.205 4.732 4.527 0.000 0.000 0.295 93 F C 2.372 177.774 175.800 -0.663 0.000 1.091 93 F CA 0.672 57.962 58.000 -1.184 0.000 1.308 93 F CB 0.099 38.152 39.000 -1.578 0.000 1.030 93 F HN -0.025 nan 8.300 nan 0.000 0.487 94 L N 0.577 121.492 121.223 -0.513 0.000 2.046 94 L HA -0.134 4.206 4.340 0.000 0.000 0.208 94 L C -0.687 175.963 176.870 -0.366 0.000 1.077 94 L CA 1.013 55.592 54.840 -0.434 0.000 0.747 94 L CB -2.061 39.854 42.059 -0.241 0.000 0.896 94 L HN 0.107 nan 8.230 nan 0.000 0.432 95 P HA -0.159 nan 4.420 nan 0.000 0.223 95 P C 1.444 178.619 177.300 -0.207 0.000 1.144 95 P CA 1.436 64.415 63.100 -0.201 0.000 0.783 95 P CB -0.233 31.383 31.700 -0.140 0.000 0.771 96 T N -4.342 110.029 114.554 -0.305 0.000 3.113 96 T HA 0.091 4.441 4.350 0.000 0.000 0.256 96 T C 0.565 175.152 174.700 -0.187 0.000 1.131 96 T CA 0.175 62.161 62.100 -0.190 0.000 1.074 96 T CB -0.616 68.166 68.868 -0.143 0.000 0.944 96 T HN -0.030 nan 8.240 nan 0.000 0.516 97 L N 2.313 123.336 121.223 -0.334 0.000 2.295 97 L HA 0.433 4.773 4.340 0.000 0.000 0.285 97 L C 1.437 178.174 176.870 -0.222 0.000 1.035 97 L CA -0.662 53.952 54.840 -0.377 0.000 0.806 97 L CB 1.723 43.502 42.059 -0.467 0.000 1.214 97 L HN 0.218 nan 8.230 nan 0.000 0.426 98 S N 1.294 116.883 115.700 -0.186 0.000 2.486 98 S HA 0.112 4.582 4.470 0.000 0.000 0.220 98 S C 0.496 175.008 174.600 -0.147 0.000 1.011 98 S CA -0.129 57.990 58.200 -0.134 0.000 0.921 98 S CB 0.225 63.365 63.200 -0.099 0.000 0.785 98 S HN 0.724 nan 8.310 nan 0.000 0.517 99 Q N 0.282 119.975 119.800 -0.179 0.000 2.359 99 Q HA 0.612 4.952 4.340 0.000 0.000 0.274 99 Q C -1.275 174.742 176.000 0.028 0.000 1.074 99 Q CA -0.634 55.087 55.803 -0.137 0.000 0.810 99 Q CB 2.636 31.099 28.738 -0.457 0.000 1.342 99 Q HN 0.349 nan 8.270 nan 0.000 0.427 100 R N 2.263 122.862 120.500 0.164 0.000 2.522 100 R HA 0.623 4.963 4.340 0.000 0.000 0.283 100 R C -2.212 174.205 176.300 0.195 0.000 1.074 100 R CA -0.440 55.765 56.100 0.174 0.000 0.925 100 R CB 1.288 31.608 30.300 0.033 0.000 1.205 100 R HN 0.729 nan 8.270 nan 0.000 0.436 101 L N 4.949 126.237 121.223 0.109 0.000 2.410 101 L HA 0.683 5.023 4.340 0.000 0.000 0.270 101 L C -1.625 175.232 176.870 -0.022 0.000 0.983 101 L CA -0.864 53.961 54.840 -0.026 0.000 0.822 101 L CB 2.267 44.150 42.059 -0.293 0.000 1.285 101 L HN 0.474 nan 8.230 nan 0.000 0.409 102 V N 6.021 125.940 119.914 0.009 0.000 2.588 102 V HA 0.548 4.668 4.120 0.000 0.000 0.304 102 V C -0.546 175.569 176.094 0.034 0.000 1.042 102 V CA -0.490 61.816 62.300 0.010 0.000 0.877 102 V CB 1.898 33.758 31.823 0.062 0.000 0.996 102 V HN 0.658 nan 8.190 nan 0.000 0.425 103 I N 3.182 123.786 120.570 0.057 0.000 2.569 103 I HA 0.559 4.729 4.170 0.000 0.000 0.290 103 I C -1.423 174.840 176.117 0.243 0.000 1.088 103 I CA -0.310 61.077 61.300 0.145 0.000 1.047 103 I CB 2.079 40.148 38.000 0.116 0.000 1.237 103 I HN 0.589 nan 8.210 nan 0.000 0.421 104 D N 7.618 128.148 120.400 0.217 0.000 2.185 104 D HA 0.532 5.172 4.640 0.000 0.000 0.247 104 D C -1.472 174.936 176.300 0.180 0.000 1.027 104 D CA 0.259 54.323 54.000 0.107 0.000 0.861 104 D CB 1.805 42.630 40.800 0.043 0.000 1.202 104 D HN 0.483 nan 8.370 nan 0.000 0.453 105 Y N -1.906 118.337 120.300 -0.095 0.000 2.641 105 Y HA 0.485 5.035 4.550 0.000 0.000 0.333 105 Y C -1.011 174.747 175.900 -0.237 0.000 1.174 105 Y CA -1.552 56.461 58.100 -0.145 0.000 1.057 105 Y CB 0.539 38.967 38.460 -0.052 0.000 1.322 105 Y HN 0.107 nan 8.280 nan 0.000 0.457 106 F N 1.962 121.814 119.950 -0.163 0.000 2.506 106 F HA 0.297 4.824 4.527 0.000 0.000 0.351 106 F C 0.476 176.091 175.800 -0.308 0.000 1.136 106 F CA -0.329 57.437 58.000 -0.392 0.000 1.298 106 F CB 0.675 39.165 39.000 -0.851 0.000 1.145 106 F HN 0.352 nan 8.300 nan 0.000 0.593 107 L N 4.743 125.975 121.223 0.016 0.000 2.358 107 L HA 0.180 4.520 4.340 0.000 0.000 0.274 107 L C -0.553 176.369 176.870 0.086 0.000 1.136 107 L CA -0.464 54.420 54.840 0.073 0.000 0.970 107 L CB -0.786 41.312 42.059 0.066 0.000 1.314 107 L HN 0.521 nan 8.230 nan 0.000 0.427 108 Y N 0.000 120.402 120.300 0.171 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 0.094 0.000 1.940 108 Y CB 0.000 38.513 38.460 0.087 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758