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_H 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 0.007 0.000 0.612 4 R N 2.721 123.228 120.500 0.011 0.000 2.459 4 R HA 0.562 4.902 4.340 0.000 0.000 0.281 4 R C -0.372 175.937 176.300 0.015 0.000 1.050 4 R CA -0.008 56.100 56.100 0.013 0.000 1.055 4 R CB 0.916 31.226 30.300 0.017 0.000 1.045 4 R HN 0.510 nan 8.270 nan 0.000 0.495 5 T N -0.130 114.433 114.554 0.015 0.000 2.842 5 T HA 0.340 4.690 4.350 0.000 0.000 0.308 5 T C -1.668 173.046 174.700 0.023 0.000 1.041 5 T CA -1.657 60.453 62.100 0.018 0.000 0.964 5 T CB 1.111 69.988 68.868 0.015 0.000 0.972 5 T HN 0.399 nan 8.240 nan 0.000 0.460 6 P HA 0.342 nan 4.420 nan 0.000 0.272 6 P C -0.692 176.640 177.300 0.054 0.000 1.223 6 P CA -0.647 62.483 63.100 0.049 0.000 0.784 6 P CB 0.827 32.564 31.700 0.061 0.000 0.923 7 K N 2.130 122.568 120.400 0.062 0.000 2.267 7 K HA 0.291 4.611 4.320 0.000 0.000 0.282 7 K C -0.091 176.636 176.600 0.211 0.000 1.078 7 K CA -0.229 56.103 56.287 0.075 0.000 0.903 7 K CB -0.520 31.921 32.500 -0.099 0.000 1.111 7 K HN 0.379 nan 8.250 nan 0.000 0.475 8 L N 3.446 124.758 121.223 0.149 0.000 2.467 8 L HA 0.248 4.588 4.340 0.000 0.000 0.270 8 L C -0.176 176.768 176.870 0.123 0.000 1.205 8 L CA -0.732 54.178 54.840 0.117 0.000 0.828 8 L CB 0.818 42.900 42.059 0.039 0.000 1.101 8 L HN 0.267 nan 8.230 nan 0.000 0.479 9 V N 2.084 122.012 119.914 0.024 0.000 2.448 9 V HA 0.330 4.450 4.120 0.000 0.000 0.295 9 V C -0.112 175.920 176.094 -0.102 0.000 1.025 9 V CA -0.696 61.519 62.300 -0.142 0.000 0.859 9 V CB 1.738 33.443 31.823 -0.195 0.000 0.988 9 V HN 0.588 nan 8.190 nan 0.000 0.431 10 K N 3.536 123.744 120.400 -0.320 0.000 2.182 10 K HA 0.420 4.740 4.320 0.000 0.000 0.262 10 K C -0.631 175.792 176.600 -0.295 0.000 0.957 10 K CA -0.373 55.694 56.287 -0.366 0.000 0.842 10 K CB 0.796 32.859 32.500 -0.730 0.000 1.099 10 K HN 0.799 nan 8.250 nan 0.000 0.438 11 H N 2.950 121.947 119.070 -0.121 0.000 2.638 11 H HA 0.379 4.935 4.556 -0.000 0.000 0.317 11 H C -1.125 174.249 175.328 0.076 0.000 1.006 11 H CA -0.522 55.531 56.048 0.008 0.000 1.222 11 H CB 1.044 30.895 29.762 0.149 0.000 1.419 11 H HN 0.581 nan 8.280 nan 0.000 0.489 12 T N 6.605 121.093 114.554 -0.111 0.000 2.770 12 T HA 0.217 4.567 4.350 0.000 0.000 0.283 12 T C -0.529 174.120 174.700 -0.084 0.000 0.988 12 T CA -0.623 61.468 62.100 -0.015 0.000 0.957 12 T CB 0.941 69.893 68.868 0.139 0.000 0.930 12 T HN 0.405 nan 8.240 nan 0.000 0.443 13 L N 5.637 126.897 121.223 0.062 0.000 2.305 13 L HA 0.630 4.970 4.340 0.000 0.000 0.284 13 L C -1.284 175.770 176.870 0.306 0.000 1.013 13 L CA -0.555 54.395 54.840 0.183 0.000 0.819 13 L CB 0.655 42.942 42.059 0.379 0.000 1.227 13 L HN 0.563 nan 8.230 nan 0.000 0.417 14 L N 4.637 125.941 121.223 0.135 0.000 2.309 14 L HA 0.745 5.085 4.340 0.000 0.000 0.282 14 L C 0.188 177.246 176.870 0.314 0.000 1.036 14 L CA -0.536 54.371 54.840 0.113 0.000 0.806 14 L CB 1.742 43.581 42.059 -0.366 0.000 1.220 14 L HN 0.759 nan 8.230 nan 0.000 0.429 15 T N 0.009 114.833 114.554 0.450 0.000 2.906 15 T HA 0.611 4.961 4.350 0.000 0.000 0.295 15 T C -0.703 174.079 174.700 0.137 0.000 1.075 15 T CA -0.963 61.287 62.100 0.250 0.000 1.005 15 T CB 2.620 71.427 68.868 -0.101 0.000 1.136 15 T HN 0.639 nan 8.240 nan 0.000 0.498 16 R N 1.144 121.551 120.500 -0.155 0.000 2.599 16 R HA 0.626 4.966 4.340 0.000 0.000 0.295 16 R C -1.443 174.607 176.300 -0.417 0.000 0.963 16 R CA -0.877 55.096 56.100 -0.211 0.000 0.883 16 R CB 1.208 31.385 30.300 -0.205 0.000 1.171 16 R HN 0.635 nan 8.270 nan 0.000 0.450 17 F N 2.500 122.416 119.950 -0.057 0.000 2.385 17 F HA 0.355 4.882 4.527 0.000 0.000 0.336 17 F C 0.765 176.519 175.800 -0.077 0.000 1.100 17 F CA -0.422 57.515 58.000 -0.105 0.000 1.116 17 F CB 1.155 40.097 39.000 -0.097 0.000 1.166 17 F HN 0.244 nan 8.300 nan 0.000 0.511 18 K N 1.970 122.414 120.400 0.072 0.000 2.527 18 K HA -0.079 4.241 4.320 0.000 0.000 0.278 18 K C 0.454 177.090 176.600 0.060 0.000 0.981 18 K CA -0.008 56.297 56.287 0.030 0.000 1.009 18 K CB 0.377 32.877 32.500 -0.001 0.000 0.895 18 K HN 0.575 nan 8.250 nan 0.000 0.493 19 D N 2.382 122.803 120.400 0.035 0.000 2.172 19 D HA -0.211 4.429 4.640 0.000 0.000 0.196 19 D C 1.583 177.903 176.300 0.034 0.000 0.999 19 D CA 1.480 55.502 54.000 0.037 0.000 0.856 19 D CB 0.169 40.982 40.800 0.021 0.000 0.934 19 D HN 0.652 nan 8.370 nan 0.000 0.453 20 E N 0.353 120.568 120.200 0.025 0.000 2.481 20 E HA -0.080 4.270 4.350 0.000 0.000 0.195 20 E C 0.614 177.226 176.600 0.021 0.000 1.047 20 E CA 0.007 56.418 56.400 0.019 0.000 0.867 20 E CB 0.161 29.867 29.700 0.011 0.000 0.858 20 E HN 0.179 nan 8.360 nan 0.000 0.513 21 I N 3.794 124.382 120.570 0.030 0.000 2.556 21 I HA 0.011 4.181 4.170 0.000 0.000 0.284 21 I C 1.031 177.146 176.117 -0.003 0.000 1.114 21 I CA 0.014 61.325 61.300 0.020 0.000 1.418 21 I CB 0.712 38.733 38.000 0.036 0.000 1.394 21 I HN -0.010 nan 8.210 nan 0.000 0.552 22 T N 3.887 118.437 114.554 -0.008 0.000 2.904 22 T HA 0.254 4.604 4.350 0.000 0.000 0.290 22 T C 1.468 176.146 174.700 -0.038 0.000 1.018 22 T CA -0.715 61.377 62.100 -0.012 0.000 1.075 22 T CB 1.036 69.902 68.868 -0.004 0.000 0.986 22 T HN 0.735 nan 8.240 nan 0.000 0.523 23 R N 1.352 121.841 120.500 -0.018 0.000 2.105 23 R HA -0.180 4.160 4.340 0.000 0.000 0.239 23 R C 1.534 177.823 176.300 -0.018 0.000 1.135 23 R CA 1.813 57.904 56.100 -0.014 0.000 0.967 23 R CB -0.656 29.657 30.300 0.022 0.000 0.861 23 R HN 0.708 nan 8.270 nan 0.000 0.442 24 E N 1.261 121.453 120.200 -0.013 0.000 2.077 24 E HA -0.160 4.190 4.350 0.000 0.000 0.193 24 E C 2.221 178.798 176.600 -0.039 0.000 0.989 24 E CA 1.607 57.996 56.400 -0.018 0.000 0.800 24 E CB -0.122 29.569 29.700 -0.015 0.000 0.746 24 E HN 0.479 nan 8.360 nan 0.000 0.452 25 Q N 0.027 119.805 119.800 -0.037 0.000 2.096 25 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 25 Q C 2.265 178.272 176.000 0.011 0.000 0.982 25 Q CA 1.290 57.076 55.803 -0.029 0.000 0.850 25 Q CB -0.200 28.567 28.738 0.049 0.000 0.901 25 Q HN 0.350 nan 8.270 nan 0.000 0.422 26 I N 0.901 121.431 120.570 -0.068 0.000 2.226 26 I HA -0.270 3.900 4.170 0.000 0.000 0.245 26 I C 1.639 177.749 176.117 -0.012 0.000 1.100 26 I CA 0.966 62.168 61.300 -0.164 0.000 1.374 26 I CB -0.270 37.438 38.000 -0.486 0.000 1.057 26 I HN 0.154 nan 8.210 nan 0.000 0.413 27 D N 0.877 121.272 120.400 -0.008 0.000 2.117 27 D HA -0.162 4.478 4.640 0.000 0.000 0.197 27 D C 1.855 178.162 176.300 0.012 0.000 0.987 27 D CA 1.410 55.424 54.000 0.024 0.000 0.829 27 D CB -0.542 40.280 40.800 0.037 0.000 0.961 27 D HN 0.460 nan 8.370 nan 0.000 0.460 28 N N -0.581 118.097 118.700 -0.037 0.000 2.120 28 N HA -0.144 4.596 4.740 0.000 0.000 0.188 28 N C 1.850 177.308 175.510 -0.086 0.000 1.024 28 N CA 0.606 53.597 53.050 -0.098 0.000 0.852 28 N CB -0.173 38.192 38.487 -0.204 0.000 1.003 28 N HN 0.236 nan 8.380 nan 0.000 0.424 29 Y N 1.222 121.572 120.300 0.083 0.000 2.224 29 Y HA -0.080 4.470 4.550 0.000 0.000 0.289 29 Y C 2.140 178.113 175.900 0.122 0.000 1.146 29 Y CA 0.615 58.821 58.100 0.177 0.000 1.182 29 Y CB -0.044 38.614 38.460 0.330 0.000 0.983 29 Y HN 0.070 nan 8.280 nan 0.000 0.524 30 I N -0.109 120.569 120.570 0.181 0.000 2.315 30 I HA -0.306 3.864 4.170 0.000 0.000 0.248 30 I C 1.736 177.854 176.117 0.002 0.000 1.117 30 I CA 0.901 62.221 61.300 0.034 0.000 1.404 30 I CB -0.345 37.538 38.000 -0.194 0.000 1.071 30 I HN 0.299 nan 8.210 nan 0.000 0.419 31 N N 0.931 119.645 118.700 0.023 0.000 2.120 31 N HA -0.177 4.563 4.740 0.000 0.000 0.188 31 N C 1.412 176.904 175.510 -0.030 0.000 1.024 31 N CA 1.372 54.431 53.050 0.015 0.000 0.852 31 N CB -0.412 38.086 38.487 0.017 0.000 1.003 31 N HN 0.311 nan 8.380 nan 0.000 0.424 32 D N -0.155 120.240 120.400 -0.009 0.000 2.144 32 D HA -0.136 4.504 4.640 0.000 0.000 0.199 32 D C 1.776 177.898 176.300 -0.298 0.000 0.984 32 D CA 0.659 54.642 54.000 -0.028 0.000 0.834 32 D CB -0.410 40.506 40.800 0.193 0.000 0.955 32 D HN 0.418 nan 8.370 nan 0.000 0.465 33 Y N 1.122 121.000 120.300 -0.703 0.000 2.163 33 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 33 Y C 2.369 177.683 175.900 -0.977 0.000 1.136 33 Y CA 1.226 58.572 58.100 -1.257 0.000 1.147 33 Y CB 0.132 37.920 38.460 -1.120 0.000 0.987 33 Y HN -0.054 nan 8.280 nan 0.000 0.509 34 T N 0.218 114.496 114.554 -0.459 0.000 2.759 34 T HA -0.238 4.112 4.350 0.000 0.000 0.269 34 T C 1.417 175.967 174.700 -0.250 0.000 1.042 34 T CA 1.577 63.465 62.100 -0.354 0.000 1.140 34 T CB -0.538 68.364 68.868 0.056 0.000 0.864 34 T HN 0.342 nan 8.240 nan 0.000 0.455 35 N N 0.917 119.504 118.700 -0.187 0.000 2.348 35 N HA -0.018 4.722 4.740 0.000 0.000 0.185 35 N C 1.595 177.022 175.510 -0.138 0.000 1.019 35 N CA 0.649 53.624 53.050 -0.125 0.000 0.880 35 N CB -0.514 37.921 38.487 -0.087 0.000 0.965 35 N HN 0.383 nan 8.380 nan 0.000 0.437 36 L N -0.156 120.938 121.223 -0.215 0.000 2.127 36 L HA -0.186 4.154 4.340 0.000 0.000 0.211 36 L C 2.147 178.975 176.870 -0.070 0.000 1.089 36 L CA 0.702 55.459 54.840 -0.140 0.000 0.757 36 L CB -0.501 41.474 42.059 -0.141 0.000 0.899 36 L HN 0.308 nan 8.230 nan 0.000 0.434 37 L N -0.048 121.105 121.223 -0.116 0.000 2.013 37 L HA -0.309 4.031 4.340 0.000 0.000 0.212 37 L C 2.293 179.147 176.870 -0.026 0.000 1.073 37 L CA 1.806 56.611 54.840 -0.057 0.000 0.753 37 L CB -0.465 41.568 42.059 -0.044 0.000 0.890 37 L HN 0.325 nan 8.230 nan 0.000 0.432 38 D N -0.280 120.102 120.400 -0.030 0.000 2.144 38 D HA -0.159 4.481 4.640 0.000 0.000 0.200 38 D C 2.174 178.470 176.300 -0.007 0.000 0.978 38 D CA 1.120 55.111 54.000 -0.015 0.000 0.833 38 D CB 0.076 40.866 40.800 -0.016 0.000 0.961 38 D HN 0.235 nan 8.370 nan 0.000 0.470 39 L N -0.364 120.852 121.223 -0.011 0.000 2.375 39 L HA 0.177 4.517 4.340 0.000 0.000 0.215 39 L C 0.519 177.401 176.870 0.019 0.000 1.108 39 L CA 0.255 55.093 54.840 -0.003 0.000 0.830 39 L CB 0.235 42.284 42.059 -0.017 0.000 0.959 39 L HN -0.007 nan 8.230 nan 0.000 0.457 40 I N 0.815 121.413 120.570 0.046 0.000 2.388 40 I HA 0.169 4.339 4.170 0.000 0.000 0.281 40 I C -1.603 174.571 176.117 0.096 0.000 1.046 40 I CA -1.602 59.757 61.300 0.098 0.000 1.187 40 I CB 1.457 39.581 38.000 0.208 0.000 1.351 40 I HN -0.187 nan 8.210 nan 0.000 0.472 41 P HA -0.165 nan 4.420 nan 0.000 0.219 41 P C 1.532 178.877 177.300 0.075 0.000 1.146 41 P CA 1.078 64.212 63.100 0.056 0.000 0.808 41 P CB 0.160 31.886 31.700 0.044 0.000 0.779 42 S N -2.220 113.558 115.700 0.131 0.000 2.522 42 S HA -0.002 4.468 4.470 0.000 0.000 0.227 42 S C 0.945 175.666 174.600 0.201 0.000 0.986 42 S CA -0.008 58.302 58.200 0.183 0.000 0.929 42 S CB -0.953 62.382 63.200 0.225 0.000 0.769 42 S HN 0.081 nan 8.310 nan 0.000 0.529 43 M N 1.773 121.430 119.600 0.094 0.000 2.188 43 M HA 0.246 4.726 4.480 0.000 0.000 0.354 43 M C 0.381 176.556 176.300 -0.209 0.000 1.342 43 M CA -0.296 54.845 55.300 -0.265 0.000 1.117 43 M CB 0.744 33.227 32.600 -0.196 0.000 1.670 43 M HN -0.071 nan 8.290 nan 0.000 0.466 44 K N 1.865 122.084 120.400 -0.301 0.000 2.276 44 K HA 0.209 4.529 4.320 0.000 0.000 0.198 44 K C 0.225 176.743 176.600 -0.137 0.000 1.052 44 K CA 0.555 56.744 56.287 -0.163 0.000 0.984 44 K CB 0.279 32.700 32.500 -0.133 0.000 0.836 44 K HN 0.794 nan 8.250 nan 0.000 0.490 45 S N -0.948 114.642 115.700 -0.182 0.000 2.588 45 S HA 0.651 5.121 4.470 0.000 0.000 0.269 45 S C -1.484 173.099 174.600 -0.029 0.000 1.157 45 S CA -0.986 57.161 58.200 -0.088 0.000 0.824 45 S CB 1.414 64.562 63.200 -0.086 0.000 1.126 45 S HN 0.071 nan 8.310 nan 0.000 0.464 46 F N 1.669 121.540 119.950 -0.131 0.000 2.607 46 F HA 0.623 5.150 4.527 -0.000 0.000 0.322 46 F C -1.413 174.375 175.800 -0.020 0.000 1.176 46 F CA -0.309 57.629 58.000 -0.103 0.000 0.977 46 F CB 1.380 40.314 39.000 -0.110 0.000 1.242 46 F HN 0.792 nan 8.300 nan 0.000 0.465 47 N N 5.813 124.123 118.700 -0.651 0.000 2.357 47 N HA 0.457 5.197 4.740 0.000 0.000 0.284 47 N C -1.878 173.277 175.510 -0.592 0.000 1.236 47 N CA -0.407 52.326 53.050 -0.528 0.000 0.774 47 N CB 2.867 41.171 38.487 -0.305 0.000 1.534 47 N HN 0.746 nan 8.380 nan 0.000 0.478 48 W N -0.297 120.678 121.300 -0.540 0.000 3.074 48 W HA 0.739 5.399 4.660 -0.000 0.000 0.332 48 W C -1.231 175.096 176.519 -0.320 0.000 1.253 48 W CA -0.872 56.193 57.345 -0.466 0.000 1.180 48 W CB 0.806 30.026 29.460 -0.399 0.000 1.445 48 W HN 0.626 nan 8.180 nan 0.000 0.573 49 G N 0.552 109.156 108.800 -0.328 0.000 2.619 49 G HA2 0.623 4.583 3.960 0.000 0.000 0.305 49 G HA3 0.623 4.583 3.960 0.000 0.000 0.305 49 G C -1.404 173.366 174.900 -0.215 0.000 1.330 49 G CA -0.194 44.622 45.100 -0.473 0.000 0.789 49 G HN 0.869 nan 8.290 nan 0.000 0.487 50 T N -1.971 112.436 114.554 -0.245 0.000 2.907 50 T HA 0.543 4.893 4.350 0.000 0.000 0.292 50 T C -0.711 173.917 174.700 -0.121 0.000 1.043 50 T CA -0.446 61.524 62.100 -0.216 0.000 1.003 50 T CB 2.009 70.724 68.868 -0.256 0.000 1.084 50 T HN 0.624 nan 8.240 nan 0.000 0.483 51 D N 1.115 121.479 120.400 -0.060 0.000 2.570 51 D HA -0.050 4.590 4.640 0.000 0.000 0.243 51 D C 0.862 177.145 176.300 -0.028 0.000 1.171 51 D CA 0.037 54.026 54.000 -0.019 0.000 0.879 51 D CB 0.118 40.936 40.800 0.031 0.000 1.143 51 D HN 0.576 nan 8.370 nan 0.000 0.511 52 L N 3.464 124.666 121.223 -0.035 0.000 2.478 52 L HA 0.128 4.468 4.340 0.000 0.000 0.223 52 L C 1.914 178.773 176.870 -0.018 0.000 1.140 52 L CA 0.491 55.309 54.840 -0.037 0.000 0.842 52 L CB -0.437 41.594 42.059 -0.047 0.000 0.953 52 L HN 0.830 nan 8.230 nan 0.000 0.452 53 G N -0.089 108.707 108.800 -0.006 0.000 2.176 53 G HA2 -0.325 3.635 3.960 0.000 0.000 0.252 53 G HA3 -0.325 3.635 3.960 0.000 0.000 0.252 53 G C 0.623 175.523 174.900 -0.001 0.000 1.024 53 G CA 0.532 45.633 45.100 0.002 0.000 0.755 53 G HN 0.366 nan 8.290 nan 0.000 0.507 54 M N -0.574 119.023 119.600 -0.005 0.000 2.382 54 M HA 0.250 4.730 4.480 0.000 0.000 0.247 54 M C 0.793 177.092 176.300 -0.003 0.000 1.104 54 M CA 0.385 55.681 55.300 -0.006 0.000 1.030 54 M CB 0.319 32.911 32.600 -0.013 0.000 1.424 54 M HN 0.151 nan 8.290 nan 0.000 0.486 55 E N 0.496 120.697 120.200 0.001 0.000 2.243 55 E HA 0.281 4.631 4.350 0.000 0.000 0.260 55 E C -0.546 176.059 176.600 0.008 0.000 0.985 55 E CA -0.307 56.096 56.400 0.004 0.000 0.858 55 E CB 1.387 31.091 29.700 0.007 0.000 1.210 55 E HN -0.084 nan 8.360 nan 0.000 0.411 56 S N -0.035 115.670 115.700 0.008 0.000 2.560 56 S HA 0.104 4.574 4.470 0.000 0.000 0.284 56 S C 1.130 175.739 174.600 0.015 0.000 1.327 56 S CA 0.321 58.527 58.200 0.010 0.000 1.055 56 S CB 0.607 63.812 63.200 0.009 0.000 0.868 56 S HN 0.547 nan 8.310 nan 0.000 0.506 57 A N 3.933 126.762 122.820 0.015 0.000 2.024 57 A HA -0.103 4.217 4.320 0.000 0.000 0.220 57 A C 2.091 179.689 177.584 0.023 0.000 1.164 57 A CA 1.599 53.647 52.037 0.019 0.000 0.643 57 A CB -0.528 18.482 19.000 0.016 0.000 0.806 57 A HN 0.964 nan 8.150 nan 0.000 0.451 58 E N 0.623 120.836 120.200 0.022 0.000 2.285 58 E HA -0.075 4.275 4.350 0.000 0.000 0.194 58 E C 1.733 178.355 176.600 0.037 0.000 0.997 58 E CA 0.731 57.146 56.400 0.025 0.000 0.845 58 E CB -0.608 29.104 29.700 0.020 0.000 0.782 58 E HN 0.621 nan 8.360 nan 0.000 0.491 59 L N 2.198 123.442 121.223 0.035 0.000 2.201 59 L HA -0.131 4.209 4.340 0.000 0.000 0.212 59 L C 2.339 179.246 176.870 0.062 0.000 1.105 59 L CA 1.429 56.293 54.840 0.039 0.000 0.775 59 L CB -0.766 41.308 42.059 0.025 0.000 0.913 59 L HN 0.236 nan 8.230 nan 0.000 0.440 60 N N 0.295 119.040 118.700 0.075 0.000 2.550 60 N HA -0.187 4.553 4.740 0.000 0.000 0.186 60 N C 0.223 175.859 175.510 0.210 0.000 1.110 60 N CA 0.247 53.371 53.050 0.125 0.000 0.912 60 N CB -0.064 38.491 38.487 0.113 0.000 0.968 60 N HN 0.154 nan 8.380 nan 0.000 0.448 61 R N -0.433 120.152 120.500 0.141 0.000 3.641 61 R HA -0.168 4.172 4.340 0.000 0.000 0.286 61 R C 1.137 177.442 176.300 0.008 0.000 1.153 61 R CA 0.911 57.090 56.100 0.131 0.000 0.775 61 R CB -2.674 27.772 30.300 0.243 0.000 1.215 61 R HN 0.646 nan 8.270 nan 0.000 0.474 62 G N -1.675 107.119 108.800 -0.010 0.000 2.205 62 G HA2 -0.403 3.557 3.960 0.000 0.000 0.261 62 G HA3 -0.403 3.557 3.960 0.000 0.000 0.261 62 G C 0.085 174.906 174.900 -0.133 0.000 0.980 62 G CA 0.537 45.573 45.100 -0.108 0.000 0.632 62 G HN 0.420 nan 8.290 nan 0.000 0.533 63 Y N 1.480 121.807 120.300 0.045 0.000 2.377 63 Y HA 0.387 4.937 4.550 0.000 0.000 0.330 63 Y C 2.058 178.019 175.900 0.102 0.000 1.108 63 Y CA 0.803 58.943 58.100 0.066 0.000 1.308 63 Y CB 1.246 39.742 38.460 0.061 0.000 1.216 63 Y HN 0.212 nan 8.280 nan 0.000 0.518 64 T N -2.001 112.742 114.554 0.315 0.000 3.000 64 T HA 0.179 4.529 4.350 0.000 0.000 0.248 64 T C -0.045 174.837 174.700 0.303 0.000 1.034 64 T CA 0.270 62.563 62.100 0.320 0.000 1.060 64 T CB -0.032 69.096 68.868 0.433 0.000 0.983 64 T HN 0.498 nan 8.240 nan 0.000 0.482 65 H N 0.797 119.988 119.070 0.201 0.000 2.622 65 H HA 0.823 5.379 4.556 -0.000 0.000 0.363 65 H C -0.780 174.532 175.328 -0.027 0.000 1.151 65 H CA -0.584 55.522 56.048 0.097 0.000 1.184 65 H CB 1.859 31.762 29.762 0.235 0.000 1.643 65 H HN 0.449 nan 8.280 nan 0.000 0.531 66 A N 2.757 125.479 122.820 -0.165 0.000 2.374 66 A HA 0.674 4.994 4.320 0.000 0.000 0.305 66 A C -1.591 175.802 177.584 -0.319 0.000 1.053 66 A CA -0.589 51.376 52.037 -0.120 0.000 0.726 66 A CB 0.472 19.434 19.000 -0.063 0.000 1.229 66 A HN 0.506 nan 8.150 nan 0.000 0.431 67 F N 1.010 121.073 119.950 0.189 0.000 2.499 67 F HA 0.424 4.951 4.527 -0.000 0.000 0.333 67 F C 0.319 176.124 175.800 0.009 0.000 1.138 67 F CA -0.154 57.902 58.000 0.093 0.000 0.945 67 F CB 2.286 41.447 39.000 0.268 0.000 1.181 67 F HN 0.567 nan 8.300 nan 0.000 0.435 68 E N 2.269 122.453 120.200 -0.027 0.000 2.129 68 E HA 0.466 4.816 4.350 0.000 0.000 0.268 68 E C -1.012 175.581 176.600 -0.012 0.000 0.900 68 E CA -0.599 55.786 56.400 -0.026 0.000 0.755 68 E CB 1.858 31.498 29.700 -0.100 0.000 1.117 68 E HN 0.430 nan 8.360 nan 0.000 0.410 69 S N 1.785 117.552 115.700 0.112 0.000 2.472 69 S HA 0.454 4.924 4.470 0.000 0.000 0.303 69 S C -0.313 174.129 174.600 -0.263 0.000 1.099 69 S CA -0.676 57.514 58.200 -0.016 0.000 1.077 69 S CB 1.783 64.995 63.200 0.020 0.000 1.031 69 S HN 0.323 nan 8.310 nan 0.000 0.487 70 T N 3.431 117.676 114.554 -0.515 0.000 2.829 70 T HA 0.701 5.051 4.350 0.000 0.000 0.280 70 T C -0.924 173.278 174.700 -0.829 0.000 0.999 70 T CA -0.278 61.552 62.100 -0.451 0.000 0.983 70 T CB 0.344 69.070 68.868 -0.236 0.000 0.968 70 T HN 0.380 nan 8.240 nan 0.000 0.446 71 F N 0.167 120.047 119.950 -0.115 0.000 2.654 71 F HA 0.475 5.002 4.527 -0.000 0.000 0.334 71 F C 1.463 177.231 175.800 -0.052 0.000 1.078 71 F CA -1.102 56.842 58.000 -0.094 0.000 0.986 71 F CB 1.385 40.309 39.000 -0.127 0.000 1.362 71 F HN 0.525 nan 8.300 nan 0.000 0.498 72 E N -0.134 120.168 120.200 0.170 0.000 2.452 72 E HA 0.145 4.495 4.350 0.000 0.000 0.197 72 E C -0.381 176.305 176.600 0.143 0.000 1.022 72 E CA 0.323 56.793 56.400 0.117 0.000 0.890 72 E CB 0.546 30.296 29.700 0.084 0.000 0.918 72 E HN 0.545 nan 8.360 nan 0.000 0.496 73 S N -1.394 114.387 115.700 0.135 0.000 2.595 73 S HA 0.270 4.740 4.470 0.000 0.000 0.270 73 S C 0.166 174.762 174.600 -0.006 0.000 1.145 73 S CA -0.946 57.324 58.200 0.116 0.000 0.825 73 S CB 1.590 64.852 63.200 0.102 0.000 1.107 73 S HN -0.120 nan 8.310 nan 0.000 0.461 74 K N 1.166 121.544 120.400 -0.035 0.000 2.032 74 K HA -0.136 4.184 4.320 0.000 0.000 0.209 74 K C 2.436 178.977 176.600 -0.098 0.000 1.048 74 K CA 2.038 58.256 56.287 -0.116 0.000 0.927 74 K CB -0.503 31.958 32.500 -0.064 0.000 0.712 74 K HN 0.763 nan 8.250 nan 0.000 0.441 75 S N 0.418 116.097 115.700 -0.034 0.000 2.382 75 S HA -0.116 4.354 4.470 0.000 0.000 0.228 75 S C 2.282 176.849 174.600 -0.054 0.000 1.027 75 S CA 1.188 59.369 58.200 -0.033 0.000 0.991 75 S CB -0.893 62.309 63.200 0.003 0.000 0.823 75 S HN 0.395 nan 8.310 nan 0.000 0.469 76 G N 1.934 110.714 108.800 -0.033 0.000 2.418 76 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 76 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 76 G C 1.382 176.127 174.900 -0.258 0.000 1.158 76 G CA 1.010 46.106 45.100 -0.007 0.000 0.771 76 G HN 0.484 nan 8.290 nan 0.000 0.545 77 L N 0.401 121.288 121.223 -0.560 0.000 2.046 77 L HA -0.045 4.295 4.340 0.000 0.000 0.208 77 L C 2.722 179.312 176.870 -0.466 0.000 1.077 77 L CA 2.471 56.696 54.840 -1.026 0.000 0.747 77 L CB -0.756 40.828 42.059 -0.793 0.000 0.896 77 L HN 0.287 nan 8.230 nan 0.000 0.432 78 Q N 0.006 119.654 119.800 -0.253 0.000 2.124 78 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 78 Q C 2.083 178.024 176.000 -0.098 0.000 0.977 78 Q CA 1.965 57.683 55.803 -0.142 0.000 0.850 78 Q CB -0.174 28.508 28.738 -0.093 0.000 0.901 78 Q HN 0.661 nan 8.270 nan 0.000 0.429 79 E N -1.159 118.995 120.200 -0.077 0.000 2.058 79 E HA -0.247 4.103 4.350 0.000 0.000 0.194 79 E C 1.751 178.351 176.600 -0.001 0.000 0.997 79 E CA 1.372 57.758 56.400 -0.024 0.000 0.801 79 E CB -0.371 29.337 29.700 0.013 0.000 0.746 79 E HN 0.499 nan 8.360 nan 0.000 0.450 80 Y N 1.464 121.667 120.300 -0.162 0.000 2.128 80 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 80 Y C 1.989 177.809 175.900 -0.133 0.000 1.154 80 Y CA 1.496 59.522 58.100 -0.124 0.000 1.149 80 Y CB -0.237 38.105 38.460 -0.198 0.000 0.976 80 Y HN -0.060 nan 8.280 nan 0.000 0.505 81 L N -0.020 121.129 121.223 -0.122 0.000 2.131 81 L HA -0.207 4.133 4.340 0.000 0.000 0.210 81 L C 1.348 178.128 176.870 -0.151 0.000 1.092 81 L CA 1.413 56.152 54.840 -0.167 0.000 0.759 81 L CB -0.465 41.541 42.059 -0.088 0.000 0.903 81 L HN 0.228 nan 8.230 nan 0.000 0.435 82 D N -0.625 119.706 120.400 -0.114 0.000 2.340 82 D HA 0.005 4.645 4.640 0.000 0.000 0.220 82 D C 1.071 177.317 176.300 -0.089 0.000 1.039 82 D CA 0.234 54.183 54.000 -0.085 0.000 0.866 82 D CB 0.127 40.892 40.800 -0.058 0.000 0.913 82 D HN 0.247 nan 8.370 nan 0.000 0.523 83 S N -0.247 115.378 115.700 -0.125 0.000 2.580 83 S HA 0.418 4.888 4.470 0.000 0.000 0.274 83 S C 1.422 175.964 174.600 -0.096 0.000 1.329 83 S CA -0.255 57.885 58.200 -0.100 0.000 1.036 83 S CB 2.086 65.219 63.200 -0.111 0.000 0.919 83 S HN 0.062 nan 8.310 nan 0.000 0.515 84 A N 2.953 125.736 122.820 -0.061 0.000 1.969 84 A HA 0.198 4.518 4.320 0.000 0.000 0.218 84 A C 2.337 179.890 177.584 -0.050 0.000 1.169 84 A CA 1.475 53.482 52.037 -0.049 0.000 0.635 84 A CB -1.463 17.518 19.000 -0.032 0.000 0.810 84 A HN 1.343 nan 8.150 nan 0.000 0.445 85 A N -0.483 122.304 122.820 -0.056 0.000 1.930 85 A HA -0.002 4.318 4.320 0.000 0.000 0.217 85 A C 2.099 179.647 177.584 -0.060 0.000 1.175 85 A CA 1.640 53.649 52.037 -0.047 0.000 0.627 85 A CB -0.531 18.442 19.000 -0.046 0.000 0.815 85 A HN 0.636 nan 8.150 nan 0.000 0.443 86 L N -0.287 120.850 121.223 -0.142 0.000 2.056 86 L HA 0.002 4.342 4.340 0.000 0.000 0.207 86 L C 2.649 179.474 176.870 -0.075 0.000 1.078 86 L CA 2.049 56.782 54.840 -0.180 0.000 0.749 86 L CB -0.720 41.067 42.059 -0.453 0.000 0.901 86 L HN 0.326 nan 8.230 nan 0.000 0.433 87 A N -0.449 122.320 122.820 -0.084 0.000 1.940 87 A HA -0.129 4.191 4.320 0.000 0.000 0.219 87 A C 2.444 180.007 177.584 -0.035 0.000 1.176 87 A CA 1.800 53.800 52.037 -0.061 0.000 0.631 87 A CB -1.113 17.852 19.000 -0.057 0.000 0.814 87 A HN 0.572 nan 8.150 nan 0.000 0.446 88 A N -1.222 121.594 122.820 -0.008 0.000 1.898 88 A HA -0.027 4.293 4.320 0.000 0.000 0.216 88 A C 2.091 179.706 177.584 0.052 0.000 1.181 88 A CA 1.479 53.527 52.037 0.018 0.000 0.620 88 A CB -0.694 18.323 19.000 0.028 0.000 0.819 88 A HN 0.705 nan 8.150 nan 0.000 0.442 89 F N 0.802 120.701 119.950 -0.084 0.000 2.113 89 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 89 F C 2.504 178.250 175.800 -0.091 0.000 1.103 89 F CA 1.478 59.418 58.000 -0.100 0.000 1.248 89 F CB -0.185 38.678 39.000 -0.227 0.000 0.999 89 F HN 0.249 nan 8.300 nan 0.000 0.475 90 A N -0.067 122.586 122.820 -0.278 0.000 1.930 90 A HA -0.226 4.094 4.320 0.000 0.000 0.217 90 A C 2.101 179.535 177.584 -0.250 0.000 1.175 90 A CA 1.681 53.528 52.037 -0.317 0.000 0.627 90 A CB -1.025 17.891 19.000 -0.141 0.000 0.815 90 A HN 0.604 nan 8.150 nan 0.000 0.443 91 E N -0.550 119.556 120.200 -0.157 0.000 2.097 91 E HA -0.166 4.184 4.350 0.000 0.000 0.196 91 E C 1.898 178.423 176.600 -0.125 0.000 1.000 91 E CA 1.403 57.735 56.400 -0.112 0.000 0.804 91 E CB -0.371 29.294 29.700 -0.059 0.000 0.740 91 E HN 0.521 nan 8.360 nan 0.000 0.454 92 G N -0.706 108.019 108.800 -0.126 0.000 2.492 92 G HA2 -0.162 3.798 3.960 0.000 0.000 0.214 92 G HA3 -0.162 3.798 3.960 0.000 0.000 0.214 92 G C 1.276 175.904 174.900 -0.452 0.000 1.147 92 G CA 0.106 45.154 45.100 -0.088 0.000 0.809 92 G HN 0.343 nan 8.290 nan 0.000 0.533 93 F N 0.944 120.348 119.950 -0.910 0.000 2.187 93 F HA 0.188 4.715 4.527 -0.000 0.000 0.295 93 F C 2.405 177.817 175.800 -0.647 0.000 1.091 93 F CA 0.655 57.949 58.000 -1.177 0.000 1.308 93 F CB 0.098 38.146 39.000 -1.586 0.000 1.030 93 F HN -0.022 nan 8.300 nan 0.000 0.487 94 L N 0.564 121.516 121.223 -0.452 0.000 2.046 94 L HA -0.151 4.189 4.340 0.000 0.000 0.208 94 L C -0.725 175.943 176.870 -0.337 0.000 1.077 94 L CA 1.067 55.679 54.840 -0.379 0.000 0.747 94 L CB -2.133 39.797 42.059 -0.216 0.000 0.896 94 L HN 0.114 nan 8.230 nan 0.000 0.432 95 P HA -0.141 nan 4.420 nan 0.000 0.225 95 P C 1.497 178.676 177.300 -0.201 0.000 1.148 95 P CA 1.371 64.354 63.100 -0.195 0.000 0.779 95 P CB -0.215 31.402 31.700 -0.139 0.000 0.780 96 T N -3.950 110.429 114.554 -0.292 0.000 3.088 96 T HA 0.073 4.423 4.350 0.000 0.000 0.259 96 T C 0.604 175.197 174.700 -0.179 0.000 1.122 96 T CA 0.174 62.164 62.100 -0.184 0.000 1.095 96 T CB -0.743 68.041 68.868 -0.141 0.000 0.930 96 T HN -0.037 nan 8.240 nan 0.000 0.508 97 L N 2.528 123.545 121.223 -0.345 0.000 2.292 97 L HA 0.413 4.753 4.340 0.000 0.000 0.284 97 L C 1.533 178.267 176.870 -0.227 0.000 1.065 97 L CA -0.637 53.974 54.840 -0.381 0.000 0.806 97 L CB 1.454 43.230 42.059 -0.472 0.000 1.175 97 L HN 0.213 nan 8.230 nan 0.000 0.431 98 S N 1.246 116.828 115.700 -0.197 0.000 2.478 98 S HA 0.099 4.569 4.470 0.000 0.000 0.222 98 S C 0.524 175.027 174.600 -0.162 0.000 1.008 98 S CA -0.085 58.027 58.200 -0.146 0.000 0.928 98 S CB 0.183 63.315 63.200 -0.112 0.000 0.781 98 S HN 0.735 nan 8.310 nan 0.000 0.518 99 Q N 0.258 119.939 119.800 -0.198 0.000 2.359 99 Q HA 0.618 4.958 4.340 0.000 0.000 0.274 99 Q C -1.258 174.741 176.000 -0.001 0.000 1.074 99 Q CA -0.628 55.074 55.803 -0.167 0.000 0.810 99 Q CB 2.646 31.082 28.738 -0.503 0.000 1.342 99 Q HN 0.354 nan 8.270 nan 0.000 0.427 100 R N 2.327 122.920 120.500 0.155 0.000 2.510 100 R HA 0.571 4.911 4.340 0.000 0.000 0.287 100 R C -2.247 174.184 176.300 0.218 0.000 1.084 100 R CA -0.427 55.787 56.100 0.191 0.000 0.934 100 R CB 1.190 31.514 30.300 0.041 0.000 1.201 100 R HN 0.705 nan 8.270 nan 0.000 0.431 101 L N 5.138 126.447 121.223 0.144 0.000 2.381 101 L HA 0.672 5.012 4.340 0.000 0.000 0.274 101 L C -1.541 175.323 176.870 -0.010 0.000 0.988 101 L CA -0.842 53.993 54.840 -0.009 0.000 0.824 101 L CB 2.139 44.019 42.059 -0.299 0.000 1.263 101 L HN 0.465 nan 8.230 nan 0.000 0.410 102 V N 6.133 126.057 119.914 0.017 0.000 2.540 102 V HA 0.562 4.682 4.120 0.000 0.000 0.302 102 V C -0.491 175.624 176.094 0.034 0.000 1.035 102 V CA -0.525 61.783 62.300 0.013 0.000 0.873 102 V CB 1.897 33.758 31.823 0.063 0.000 0.992 102 V HN 0.667 nan 8.190 nan 0.000 0.428 103 I N 3.035 123.638 120.570 0.055 0.000 2.607 103 I HA 0.544 4.714 4.170 0.000 0.000 0.290 103 I C -1.558 174.701 176.117 0.236 0.000 1.129 103 I CA -0.292 61.093 61.300 0.142 0.000 1.042 103 I CB 2.157 40.226 38.000 0.114 0.000 1.242 103 I HN 0.599 nan 8.210 nan 0.000 0.421 104 D N 7.432 127.959 120.400 0.211 0.000 2.248 104 D HA 0.545 5.185 4.640 0.000 0.000 0.246 104 D C -1.539 174.855 176.300 0.156 0.000 1.027 104 D CA 0.196 54.249 54.000 0.088 0.000 0.853 104 D CB 1.951 42.771 40.800 0.033 0.000 1.243 104 D HN 0.469 nan 8.370 nan 0.000 0.462 105 Y N -1.915 118.327 120.300 -0.096 0.000 2.592 105 Y HA 0.499 5.049 4.550 -0.000 0.000 0.334 105 Y C -0.958 174.799 175.900 -0.239 0.000 1.136 105 Y CA -1.533 56.482 58.100 -0.142 0.000 1.042 105 Y CB 0.569 38.997 38.460 -0.054 0.000 1.325 105 Y HN 0.120 nan 8.280 nan 0.000 0.457 106 F N 1.958 121.802 119.950 -0.177 0.000 2.506 106 F HA 0.275 4.802 4.527 0.000 0.000 0.351 106 F C 0.512 176.115 175.800 -0.329 0.000 1.136 106 F CA -0.298 57.462 58.000 -0.401 0.000 1.298 106 F CB 0.674 39.157 39.000 -0.862 0.000 1.145 106 F HN 0.376 nan 8.300 nan 0.000 0.593 107 L N 4.851 126.075 121.223 0.002 0.000 2.389 107 L HA 0.163 4.503 4.340 0.000 0.000 0.265 107 L C -0.542 176.376 176.870 0.079 0.000 1.167 107 L CA -0.434 54.443 54.840 0.062 0.000 1.045 107 L CB -0.843 41.251 42.059 0.058 0.000 1.351 107 L HN 0.516 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.403 120.300 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 0.095 0.000 1.940 108 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758