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 2zhx_1_L DATA FIRST_RESID 3 DATA SEQUENCE NLSDIIEKET GKQLVIQESI LMLPEEVEEV IGNKPESDIL VHTAYDESTD DATA SEQUENCE ENVMLLTSDA PEYKPWALVI QDSNGENKIK ML 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.502 175.510 -0.014 0.000 1.280 3 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 4 L N 1.167 122.363 121.223 -0.046 0.000 2.131 4 L HA 0.048 4.391 4.340 0.006 0.000 0.206 4 L C 2.767 179.582 176.870 -0.093 0.000 1.087 4 L CA 2.422 57.202 54.840 -0.100 0.000 0.767 4 L CB -0.142 41.776 42.059 -0.235 0.000 0.917 4 L HN 0.808 nan 8.230 nan 0.000 0.441 5 S N -1.200 114.457 115.700 -0.071 0.000 2.419 5 S HA -0.218 4.255 4.470 0.006 0.000 0.235 5 S C 1.533 176.113 174.600 -0.033 0.000 1.019 5 S CA 1.234 59.405 58.200 -0.048 0.000 0.982 5 S CB -0.605 62.577 63.200 -0.030 0.000 0.789 5 S HN 0.445 nan 8.310 nan 0.000 0.490 6 D N 2.055 122.438 120.400 -0.028 0.000 2.123 6 D HA -0.098 4.546 4.640 0.006 0.000 0.196 6 D C 1.867 178.155 176.300 -0.019 0.000 0.992 6 D CA 1.391 55.380 54.000 -0.018 0.000 0.833 6 D CB -0.417 40.376 40.800 -0.012 0.000 0.954 6 D HN 0.649 nan 8.370 nan 0.000 0.455 7 I N -0.627 119.928 120.570 -0.024 0.000 2.394 7 I HA -0.191 3.983 4.170 0.006 0.000 0.251 7 I C 2.107 178.211 176.117 -0.021 0.000 1.136 7 I CA 1.010 62.297 61.300 -0.021 0.000 1.425 7 I CB -0.059 37.928 38.000 -0.021 0.000 1.079 7 I HN -0.123 nan 8.210 nan 0.000 0.425 8 I N 1.889 122.444 120.570 -0.025 0.000 2.252 8 I HA -0.214 3.960 4.170 0.006 0.000 0.245 8 I C 3.037 179.144 176.117 -0.016 0.000 1.102 8 I CA 1.772 63.061 61.300 -0.018 0.000 1.385 8 I CB -0.798 37.192 38.000 -0.017 0.000 1.064 8 I HN 0.450 nan 8.210 nan 0.000 0.414 9 E N 1.052 121.241 120.200 -0.017 0.000 2.478 9 E HA -0.216 4.138 4.350 0.006 0.000 0.198 9 E C 2.016 178.608 176.600 -0.014 0.000 1.046 9 E CA 1.013 57.403 56.400 -0.016 0.000 0.870 9 E CB -0.501 29.191 29.700 -0.015 0.000 0.818 9 E HN 0.524 nan 8.360 nan 0.000 0.527 10 K N -0.625 119.767 120.400 -0.013 0.000 2.099 10 K HA -0.016 4.307 4.320 0.006 0.000 0.203 10 K C 1.949 178.542 176.600 -0.013 0.000 1.047 10 K CA 1.079 57.359 56.287 -0.012 0.000 0.963 10 K CB 0.205 32.699 32.500 -0.010 0.000 0.759 10 K HN 0.234 nan 8.250 nan 0.000 0.451 11 E N -0.369 119.823 120.200 -0.013 0.000 2.435 11 E HA -0.047 4.307 4.350 0.006 0.000 0.195 11 E C 0.965 177.556 176.600 -0.015 0.000 1.029 11 E CA 1.191 57.583 56.400 -0.014 0.000 0.865 11 E CB 0.569 30.260 29.700 -0.015 0.000 0.833 11 E HN 0.521 nan 8.360 nan 0.000 0.510 12 T N -5.613 108.932 114.554 -0.015 0.000 3.029 12 T HA 0.238 4.592 4.350 0.006 0.000 0.256 12 T C 1.106 175.795 174.700 -0.017 0.000 0.914 12 T CA 0.132 62.222 62.100 -0.016 0.000 0.880 12 T CB 0.446 69.304 68.868 -0.016 0.000 1.246 12 T HN 0.133 nan 8.240 nan 0.000 0.523 13 G N 1.715 110.505 108.800 -0.016 0.000 2.415 13 G HA2 -0.071 3.892 3.960 0.006 0.000 0.283 13 G HA3 -0.071 3.892 3.960 0.006 0.000 0.283 13 G C -0.478 174.410 174.900 -0.019 0.000 1.014 13 G CA 0.155 45.245 45.100 -0.016 0.000 1.323 13 G HN 0.747 nan 8.290 nan 0.000 0.502 14 K N -0.229 120.159 120.400 -0.021 0.000 2.535 14 K HA 0.756 5.080 4.320 0.006 0.000 0.251 14 K C 0.216 176.803 176.600 -0.023 0.000 0.942 14 K CA 0.313 56.585 56.287 -0.026 0.000 0.798 14 K CB 1.381 33.862 32.500 -0.033 0.000 1.267 14 K HN 0.744 nan 8.250 nan 0.000 0.434 15 Q N 2.256 122.043 119.800 -0.023 0.000 3.170 15 Q HA 0.549 4.893 4.340 0.006 0.000 0.346 15 Q C 0.001 175.991 176.000 -0.018 0.000 1.333 15 Q CA 0.359 56.151 55.803 -0.018 0.000 0.958 15 Q CB -0.954 27.775 28.738 -0.015 0.000 1.600 15 Q HN 0.628 nan 8.270 nan 0.000 0.482 16 L N -0.142 121.070 121.223 -0.018 0.000 2.399 16 L HA 0.926 5.270 4.340 0.006 0.000 0.265 16 L C 0.350 177.220 176.870 -0.001 0.000 1.089 16 L CA -0.915 53.917 54.840 -0.013 0.000 0.802 16 L CB 1.293 43.342 42.059 -0.017 0.000 1.180 16 L HN 0.551 nan 8.230 nan 0.000 0.454 17 V N 1.725 121.646 119.914 0.012 0.000 2.417 17 V HA 0.498 4.621 4.120 0.006 0.000 0.291 17 V C 0.355 176.467 176.094 0.029 0.000 1.024 17 V CA -0.661 61.648 62.300 0.017 0.000 0.861 17 V CB 0.880 32.715 31.823 0.020 0.000 0.985 17 V HN 0.742 nan 8.190 nan 0.000 0.436 18 I N 4.088 124.672 120.570 0.022 0.000 2.662 18 I HA 0.017 4.191 4.170 0.006 0.000 0.285 18 I C 1.323 177.462 176.117 0.037 0.000 1.161 18 I CA 0.623 61.944 61.300 0.036 0.000 1.415 18 I CB 0.580 38.600 38.000 0.033 0.000 1.385 18 I HN 0.805 nan 8.210 nan 0.000 0.552 19 Q N 5.336 125.161 119.800 0.043 0.000 2.390 19 Q HA 0.079 4.422 4.340 0.006 0.000 0.216 19 Q C -0.057 175.955 176.000 0.019 0.000 0.916 19 Q CA 0.448 56.270 55.803 0.032 0.000 0.911 19 Q CB 0.522 29.283 28.738 0.039 0.000 1.035 19 Q HN 0.768 nan 8.270 nan 0.000 0.541 20 E N -0.421 119.789 120.200 0.017 0.000 2.408 20 E HA 0.591 4.945 4.350 0.006 0.000 0.275 20 E C -1.310 175.269 176.600 -0.035 0.000 0.935 20 E CA -0.963 55.433 56.400 -0.008 0.000 0.775 20 E CB 2.047 31.737 29.700 -0.016 0.000 1.277 20 E HN -0.241 nan 8.360 nan 0.000 0.455 21 S N 1.753 117.402 115.700 -0.085 0.000 2.721 21 S HA 0.334 4.807 4.470 0.006 0.000 0.264 21 S C -0.818 173.669 174.600 -0.188 0.000 1.161 21 S CA -0.712 57.353 58.200 -0.226 0.000 1.113 21 S CB 0.339 63.386 63.200 -0.256 0.000 1.079 21 S HN 0.406 nan 8.310 nan 0.000 0.479 22 I N 3.134 123.596 120.570 -0.180 0.000 2.336 22 I HA 0.403 4.577 4.170 0.006 0.000 0.292 22 I C -0.117 175.927 176.117 -0.121 0.000 0.991 22 I CA -0.981 60.251 61.300 -0.113 0.000 1.227 22 I CB 1.166 39.122 38.000 -0.074 0.000 1.366 22 I HN 0.488 nan 8.210 nan 0.000 0.466 23 L N 8.047 129.218 121.223 -0.087 0.000 2.305 23 L HA 0.506 4.849 4.340 0.006 0.000 0.281 23 L C -0.409 176.424 176.870 -0.061 0.000 1.085 23 L CA 0.375 55.171 54.840 -0.074 0.000 0.813 23 L CB 0.475 42.503 42.059 -0.051 0.000 1.157 23 L HN 0.525 nan 8.230 nan 0.000 0.436 24 M N 5.133 124.692 119.600 -0.068 0.000 2.550 24 M HA 0.443 4.926 4.480 0.006 0.000 0.292 24 M C -1.020 175.234 176.300 -0.076 0.000 1.221 24 M CA -0.741 54.523 55.300 -0.061 0.000 0.873 24 M CB 2.101 34.669 32.600 -0.053 0.000 1.727 24 M HN 0.359 nan 8.290 nan 0.000 0.459 25 L N 2.495 123.679 121.223 -0.064 0.000 2.453 25 L HA 0.250 4.593 4.340 0.006 0.000 0.261 25 L C -1.277 175.539 176.870 -0.090 0.000 1.179 25 L CA -1.679 53.118 54.840 -0.071 0.000 0.813 25 L CB 0.222 42.251 42.059 -0.049 0.000 1.110 25 L HN 0.462 nan 8.230 nan 0.000 0.466 26 P HA -0.228 nan 4.420 nan 0.000 0.216 26 P C 1.351 178.610 177.300 -0.067 0.000 1.154 26 P CA 2.070 65.095 63.100 -0.125 0.000 0.865 26 P CB 0.053 31.688 31.700 -0.109 0.000 0.789 27 E N 1.248 121.422 120.200 -0.043 0.000 2.136 27 E HA -0.291 4.062 4.350 0.006 0.000 0.202 27 E C 1.858 178.449 176.600 -0.014 0.000 1.019 27 E CA 2.153 58.541 56.400 -0.021 0.000 0.819 27 E CB -1.617 28.070 29.700 -0.021 0.000 0.739 27 E HN 0.584 nan 8.360 nan 0.000 0.458 28 E N -0.236 119.950 120.200 -0.023 0.000 2.112 28 E HA -0.014 4.340 4.350 0.006 0.000 0.190 28 E C 2.374 178.973 176.600 -0.001 0.000 0.979 28 E CA 1.007 57.400 56.400 -0.013 0.000 0.814 28 E CB 0.008 29.696 29.700 -0.020 0.000 0.762 28 E HN 0.420 nan 8.360 nan 0.000 0.460 29 V N 1.838 121.741 119.914 -0.017 0.000 2.453 29 V HA -0.242 3.881 4.120 0.006 0.000 0.247 29 V C 2.416 178.557 176.094 0.079 0.000 1.048 29 V CA 1.937 64.246 62.300 0.016 0.000 1.049 29 V CB -0.544 31.234 31.823 -0.075 0.000 0.672 29 V HN 0.276 nan 8.190 nan 0.000 0.457 30 E N 0.702 120.937 120.200 0.058 0.000 2.048 30 E HA -0.349 4.005 4.350 0.006 0.000 0.202 30 E C 2.268 178.912 176.600 0.074 0.000 1.021 30 E CA 2.143 58.594 56.400 0.086 0.000 0.825 30 E CB -0.282 29.449 29.700 0.052 0.000 0.756 30 E HN 0.683 nan 8.360 nan 0.000 0.454 31 E N -0.586 119.642 120.200 0.047 0.000 2.147 31 E HA -0.229 4.125 4.350 0.006 0.000 0.199 31 E C 1.936 178.562 176.600 0.045 0.000 1.005 31 E CA 1.855 58.278 56.400 0.038 0.000 0.810 31 E CB 0.142 29.857 29.700 0.025 0.000 0.736 31 E HN 0.272 nan 8.360 nan 0.000 0.460 32 V N -0.034 119.914 119.914 0.057 0.000 2.825 32 V HA -0.035 4.088 4.120 0.006 0.000 0.246 32 V C 1.993 178.129 176.094 0.070 0.000 1.068 32 V CA 0.814 63.148 62.300 0.057 0.000 1.088 32 V CB 0.111 31.967 31.823 0.056 0.000 0.733 32 V HN 0.259 nan 8.190 nan 0.000 0.468 33 I N 0.121 120.753 120.570 0.103 0.000 3.790 33 I HA 0.347 4.520 4.170 0.006 0.000 0.305 33 I C 1.603 177.771 176.117 0.085 0.000 1.253 33 I CA 0.961 62.326 61.300 0.108 0.000 1.355 33 I CB 0.451 38.568 38.000 0.195 0.000 1.137 33 I HN 0.472 nan 8.210 nan 0.000 0.435 34 G N 2.511 111.371 108.800 0.100 0.000 2.212 34 G HA2 -0.276 3.688 3.960 0.006 0.000 0.255 34 G HA3 -0.276 3.688 3.960 0.006 0.000 0.255 34 G C -0.324 174.632 174.900 0.093 0.000 1.062 34 G CA -0.113 45.033 45.100 0.076 0.000 0.815 34 G HN 0.541 nan 8.290 nan 0.000 0.497 35 N N -0.439 118.365 118.700 0.174 0.000 2.747 35 N HA 0.194 4.937 4.740 0.006 0.000 0.262 35 N C -0.385 175.330 175.510 0.342 0.000 1.261 35 N CA -0.808 52.379 53.050 0.228 0.000 0.809 35 N CB 1.161 39.754 38.487 0.177 0.000 1.450 35 N HN 0.283 nan 8.380 nan 0.000 0.560 36 K N 3.244 123.760 120.400 0.194 0.000 2.419 36 K HA 0.137 4.461 4.320 0.006 0.000 0.282 36 K C -2.064 174.618 176.600 0.136 0.000 1.056 36 K CA -0.887 55.472 56.287 0.121 0.000 1.035 36 K CB 0.435 32.973 32.500 0.063 0.000 0.921 36 K HN 0.276 nan 8.250 nan 0.000 0.472 37 P HA 0.149 nan 4.420 nan 0.000 0.278 37 P C 0.419 177.646 177.300 -0.121 0.000 1.266 37 P CA -0.092 62.906 63.100 -0.171 0.000 0.807 37 P CB 0.847 31.979 31.700 -0.948 0.000 1.094 38 E N 0.332 120.475 120.200 -0.095 0.000 2.001 38 E HA -0.073 4.281 4.350 0.006 0.000 0.195 38 E C 1.375 177.927 176.600 -0.080 0.000 1.002 38 E CA 1.740 58.113 56.400 -0.045 0.000 0.819 38 E CB -0.874 28.824 29.700 -0.004 0.000 0.769 38 E HN 0.539 nan 8.360 nan 0.000 0.454 39 S N -0.652 114.979 115.700 -0.116 0.000 2.786 39 S HA 0.409 4.883 4.470 0.006 0.000 0.302 39 S C -0.890 173.617 174.600 -0.155 0.000 1.080 39 S CA -0.334 57.803 58.200 -0.105 0.000 0.925 39 S CB 0.654 63.814 63.200 -0.066 0.000 1.325 39 S HN 0.476 nan 8.310 nan 0.000 0.576 40 D N 0.984 121.315 120.400 -0.115 0.000 2.368 40 D HA 0.304 4.947 4.640 0.006 0.000 0.240 40 D C -0.384 175.830 176.300 -0.144 0.000 1.169 40 D CA 0.526 54.454 54.000 -0.121 0.000 0.906 40 D CB 0.350 41.106 40.800 -0.073 0.000 1.187 40 D HN 0.367 nan 8.370 nan 0.000 0.435 41 I N 0.763 121.245 120.570 -0.147 0.000 2.608 41 I HA 0.219 4.392 4.170 0.006 0.000 0.295 41 I C -0.529 175.538 176.117 -0.084 0.000 1.049 41 I CA -0.822 60.397 61.300 -0.136 0.000 1.063 41 I CB 1.989 39.846 38.000 -0.238 0.000 1.248 41 I HN 0.005 nan 8.210 nan 0.000 0.424 42 L N 6.251 127.443 121.223 -0.051 0.000 2.265 42 L HA 0.362 4.706 4.340 0.006 0.000 0.289 42 L C -0.408 176.320 176.870 -0.236 0.000 1.033 42 L CA -0.756 53.969 54.840 -0.192 0.000 0.814 42 L CB 1.466 43.361 42.059 -0.274 0.000 1.203 42 L HN 0.286 nan 8.230 nan 0.000 0.423 43 V N 3.035 122.822 119.914 -0.212 0.000 2.276 43 V HA 0.064 4.187 4.120 0.006 0.000 0.249 43 V C -0.049 175.951 176.094 -0.156 0.000 1.160 43 V CA -0.614 61.627 62.300 -0.097 0.000 1.042 43 V CB -0.889 30.909 31.823 -0.043 0.000 1.224 43 V HN 0.566 nan 8.190 nan 0.000 0.496 44 H N 2.058 121.126 119.070 -0.003 0.000 3.160 44 H HA 0.314 4.873 4.556 0.005 0.000 0.257 44 H C 0.595 175.923 175.328 -0.000 0.000 1.140 44 H CA 0.220 56.255 56.048 -0.022 0.000 1.492 44 H CB 0.078 29.809 29.762 -0.051 0.000 1.529 44 H HN 0.523 nan 8.280 nan 0.000 0.490 45 T N 2.584 117.182 114.554 0.072 0.000 2.794 45 T HA 0.732 5.086 4.350 0.006 0.000 0.280 45 T C -0.105 174.639 174.700 0.074 0.000 0.987 45 T CA -0.794 61.345 62.100 0.066 0.000 0.993 45 T CB 1.403 70.294 68.868 0.039 0.000 0.939 45 T HN 0.668 nan 8.240 nan 0.000 0.449 46 A N 2.708 125.581 122.820 0.088 0.000 2.486 46 A HA 0.702 5.026 4.320 0.006 0.000 0.300 46 A C -1.810 175.860 177.584 0.144 0.000 1.048 46 A CA -0.769 51.326 52.037 0.096 0.000 0.696 46 A CB 1.296 20.333 19.000 0.061 0.000 1.278 46 A HN 0.760 nan 8.150 nan 0.000 0.405 47 Y N 1.183 121.488 120.300 0.007 0.000 2.419 47 Y HA 0.591 5.144 4.550 0.005 0.000 0.328 47 Y C -0.555 175.348 175.900 0.004 0.000 1.162 47 Y CA -0.734 57.370 58.100 0.006 0.000 1.174 47 Y CB 1.681 40.144 38.460 0.004 0.000 1.228 47 Y HN 0.607 nan 8.280 nan 0.000 0.473 48 D N 3.903 123.809 120.400 -0.823 0.000 2.432 48 D HA 0.158 4.802 4.640 0.006 0.000 0.265 48 D C -0.846 174.951 176.300 -0.839 0.000 1.160 48 D CA -0.013 53.623 54.000 -0.608 0.000 0.911 48 D CB 0.357 40.965 40.800 -0.320 0.000 1.052 48 D HN 0.850 nan 8.370 nan 0.000 0.508 49 E N 1.336 121.165 120.200 -0.619 0.000 1.842 49 E HA 0.356 4.709 4.350 0.006 0.000 0.278 49 E C 0.897 177.405 176.600 -0.153 0.000 1.171 49 E CA 0.327 56.549 56.400 -0.296 0.000 1.127 49 E CB -0.360 29.345 29.700 0.009 0.000 1.100 49 E HN 0.532 nan 8.360 nan 0.000 0.456 50 S N -1.938 113.663 115.700 -0.164 0.000 2.338 50 S HA -0.122 4.352 4.470 0.006 0.000 0.144 50 S C 1.767 176.318 174.600 -0.081 0.000 0.669 50 S CA 0.894 59.040 58.200 -0.090 0.000 1.465 50 S CB -0.750 62.402 63.200 -0.080 0.000 0.950 50 S HN 0.968 nan 8.310 nan 0.000 0.294 51 T N -0.643 113.839 114.554 -0.120 0.000 3.022 51 T HA 0.269 4.623 4.350 0.006 0.000 0.250 51 T C 0.438 175.094 174.700 -0.073 0.000 1.060 51 T CA 1.010 63.059 62.100 -0.084 0.000 1.013 51 T CB -0.266 68.553 68.868 -0.083 0.000 0.982 51 T HN 0.465 nan 8.240 nan 0.000 0.508 52 D N 1.540 121.864 120.400 -0.127 0.000 2.689 52 D HA -0.154 4.490 4.640 0.006 0.000 0.237 52 D C -0.795 175.529 176.300 0.041 0.000 1.148 52 D CA 0.685 54.675 54.000 -0.016 0.000 0.656 52 D CB -1.507 39.341 40.800 0.081 0.000 1.050 52 D HN 0.781 nan 8.370 nan 0.000 0.426 53 E N 0.262 120.419 120.200 -0.072 0.000 2.199 53 E HA 0.309 4.663 4.350 0.006 0.000 0.265 53 E C -0.371 176.271 176.600 0.069 0.000 0.882 53 E CA -0.996 55.412 56.400 0.014 0.000 0.759 53 E CB 0.767 30.451 29.700 -0.026 0.000 1.148 53 E HN 0.129 nan 8.360 nan 0.000 0.412 54 N N 2.297 121.089 118.700 0.153 0.000 2.399 54 N HA 0.089 4.833 4.740 0.006 0.000 0.259 54 N C -0.715 174.849 175.510 0.089 0.000 1.160 54 N CA 0.002 53.153 53.050 0.169 0.000 0.946 54 N CB 0.877 39.449 38.487 0.141 0.000 1.156 54 N HN 0.138 nan 8.380 nan 0.000 0.489 55 V N 3.820 123.777 119.914 0.072 0.000 2.406 55 V HA 0.333 4.456 4.120 0.006 0.000 0.272 55 V C 0.457 176.587 176.094 0.061 0.000 1.043 55 V CA -0.280 62.047 62.300 0.046 0.000 0.915 55 V CB 0.573 32.408 31.823 0.020 0.000 0.988 55 V HN 0.520 nan 8.190 nan 0.000 0.466 56 M N 6.046 125.683 119.600 0.061 0.000 2.190 56 M HA 0.471 4.955 4.480 0.006 0.000 0.312 56 M C -1.204 175.151 176.300 0.092 0.000 0.990 56 M CA -0.604 54.744 55.300 0.079 0.000 0.927 56 M CB 2.001 34.647 32.600 0.076 0.000 1.571 56 M HN 0.436 nan 8.290 nan 0.000 0.427 57 L N 4.952 126.247 121.223 0.119 0.000 2.282 57 L HA 0.627 4.971 4.340 0.006 0.000 0.288 57 L C -1.540 175.475 176.870 0.241 0.000 1.033 57 L CA -0.329 54.589 54.840 0.131 0.000 0.807 57 L CB 1.037 43.127 42.059 0.051 0.000 1.209 57 L HN 0.572 nan 8.230 nan 0.000 0.423 58 L N 4.831 126.200 121.223 0.244 0.000 2.296 58 L HA 0.782 5.126 4.340 0.006 0.000 0.286 58 L C 0.371 177.440 176.870 0.332 0.000 1.023 58 L CA -0.039 54.985 54.840 0.306 0.000 0.812 58 L CB 1.792 44.071 42.059 0.365 0.000 1.223 58 L HN 0.793 nan 8.230 nan 0.000 0.421 59 T N -1.399 113.342 114.554 0.311 0.000 2.838 59 T HA 0.704 5.058 4.350 0.006 0.000 0.292 59 T C 0.039 174.858 174.700 0.199 0.000 1.113 59 T CA -0.429 61.833 62.100 0.271 0.000 1.008 59 T CB 1.374 70.383 68.868 0.235 0.000 1.259 59 T HN 0.545 nan 8.240 nan 0.000 0.520 60 S N 0.763 116.566 115.700 0.172 0.000 2.617 60 S HA 0.328 4.801 4.470 0.006 0.000 0.259 60 S C 0.310 174.997 174.600 0.145 0.000 1.301 60 S CA -0.607 57.649 58.200 0.093 0.000 0.984 60 S CB 0.012 63.255 63.200 0.072 0.000 0.954 60 S HN 0.854 nan 8.310 nan 0.000 0.572 61 D N 0.161 120.605 120.400 0.074 0.000 2.192 61 D HA 0.161 4.805 4.640 0.006 0.000 0.238 61 D C 1.643 178.019 176.300 0.126 0.000 1.348 61 D CA 0.685 54.733 54.000 0.080 0.000 0.938 61 D CB 0.065 40.877 40.800 0.019 0.000 1.256 61 D HN 0.619 nan 8.370 nan 0.000 0.529 62 A N 0.755 123.627 122.820 0.088 0.000 1.849 62 A HA -0.147 4.176 4.320 0.006 0.000 0.217 62 A C -0.484 176.976 177.584 -0.207 0.000 1.202 62 A CA 2.410 54.485 52.037 0.063 0.000 0.629 62 A CB -1.958 17.072 19.000 0.050 0.000 0.834 62 A HN 0.578 nan 8.150 nan 0.000 0.447 63 P HA -0.005 nan 4.420 nan 0.000 0.213 63 P C 0.611 177.721 177.300 -0.318 0.000 1.170 63 P CA 2.175 65.150 63.100 -0.207 0.000 0.902 63 P CB -0.434 31.202 31.700 -0.106 0.000 0.789 64 E N -0.508 119.559 120.200 -0.222 0.000 2.145 64 E HA 0.301 4.654 4.350 0.006 0.000 0.270 64 E C -1.154 175.398 176.600 -0.080 0.000 0.906 64 E CA -0.751 55.544 56.400 -0.176 0.000 0.761 64 E CB -0.067 29.598 29.700 -0.058 0.000 1.116 64 E HN 0.084 nan 8.360 nan 0.000 0.408 65 Y N 1.290 121.607 120.300 0.027 0.000 2.830 65 Y HA 0.401 4.952 4.550 0.003 0.000 0.371 65 Y C 1.300 177.218 175.900 0.029 0.000 1.246 65 Y CA -0.652 57.466 58.100 0.030 0.000 1.890 65 Y CB -0.564 37.892 38.460 -0.007 0.000 1.995 65 Y HN 0.667 nan 8.280 nan 0.000 0.430 66 K N 1.711 122.220 120.400 0.181 0.000 2.349 66 K HA 0.346 4.670 4.320 0.006 0.000 0.289 66 K C -2.849 173.853 176.600 0.171 0.000 1.064 66 K CA -1.931 54.441 56.287 0.141 0.000 0.947 66 K CB -0.609 31.959 32.500 0.114 0.000 1.007 66 K HN 0.154 nan 8.250 nan 0.000 0.478 67 P HA 0.115 nan 4.420 nan 0.000 0.266 67 P C -0.130 177.308 177.300 0.230 0.000 1.195 67 P CA -0.089 63.100 63.100 0.148 0.000 0.768 67 P CB 0.605 32.352 31.700 0.078 0.000 0.838 68 W N 3.921 125.244 121.300 0.039 0.000 4.271 68 W HA 0.550 5.214 4.660 0.005 0.000 0.208 68 W C -0.773 175.763 176.519 0.028 0.000 0.940 68 W CA 0.866 58.232 57.345 0.035 0.000 2.040 68 W CB 0.389 29.875 29.460 0.044 0.000 0.875 68 W HN 0.412 nan 8.180 nan 0.000 0.877 69 A N 1.332 124.211 122.820 0.099 0.000 2.594 69 A HA 0.602 4.925 4.320 0.006 0.000 0.295 69 A C -2.269 175.345 177.584 0.050 0.000 1.071 69 A CA -0.630 51.353 52.037 -0.090 0.000 0.685 69 A CB 1.092 19.911 19.000 -0.302 0.000 1.285 69 A HN 0.242 nan 8.150 nan 0.000 0.405 70 L N 1.600 122.821 121.223 -0.003 0.000 2.325 70 L HA 0.849 5.193 4.340 0.006 0.000 0.278 70 L C -1.380 175.502 176.870 0.020 0.000 1.023 70 L CA -0.808 54.045 54.840 0.022 0.000 0.811 70 L CB 1.774 43.833 42.059 0.000 0.000 1.249 70 L HN 0.533 nan 8.230 nan 0.000 0.431 71 V N 5.404 125.341 119.914 0.039 0.000 2.686 71 V HA 0.444 4.568 4.120 0.006 0.000 0.306 71 V C -0.502 175.611 176.094 0.032 0.000 1.065 71 V CA -0.402 61.919 62.300 0.035 0.000 0.894 71 V CB 2.087 33.942 31.823 0.054 0.000 1.004 71 V HN 0.547 nan 8.190 nan 0.000 0.424 72 I N 4.029 124.612 120.570 0.022 0.000 2.382 72 I HA 0.446 4.620 4.170 0.006 0.000 0.285 72 I C -0.132 175.999 176.117 0.024 0.000 1.007 72 I CA -0.169 61.144 61.300 0.021 0.000 1.142 72 I CB 1.608 39.612 38.000 0.008 0.000 1.289 72 I HN 0.622 nan 8.210 nan 0.000 0.453 73 Q N 5.549 125.370 119.800 0.036 0.000 2.278 73 Q HA 0.277 4.621 4.340 0.006 0.000 0.257 73 Q C -0.969 175.057 176.000 0.042 0.000 0.928 73 Q CA -0.803 55.023 55.803 0.039 0.000 0.932 73 Q CB 1.498 30.265 28.738 0.048 0.000 1.221 73 Q HN 0.709 nan 8.270 nan 0.000 0.434 74 D N 0.945 121.366 120.400 0.034 0.000 2.432 74 D HA 0.074 4.717 4.640 0.006 0.000 0.258 74 D C 0.826 177.152 176.300 0.045 0.000 1.146 74 D CA -0.188 53.832 54.000 0.035 0.000 1.015 74 D CB 0.839 41.651 40.800 0.021 0.000 1.107 74 D HN 0.494 nan 8.370 nan 0.000 0.529 75 S N -0.038 115.690 115.700 0.047 0.000 2.462 75 S HA -0.249 4.224 4.470 0.006 0.000 0.243 75 S C 1.157 175.778 174.600 0.035 0.000 1.003 75 S CA 0.853 59.083 58.200 0.051 0.000 0.970 75 S CB -0.584 62.644 63.200 0.047 0.000 0.762 75 S HN 0.488 nan 8.310 nan 0.000 0.510 76 N N 1.330 120.046 118.700 0.027 0.000 2.305 76 N HA 0.214 4.957 4.740 0.006 0.000 0.179 76 N C 1.572 177.094 175.510 0.020 0.000 1.019 76 N CA 1.229 54.291 53.050 0.020 0.000 0.869 76 N CB -0.141 38.355 38.487 0.016 0.000 1.000 76 N HN 0.663 nan 8.380 nan 0.000 0.431 77 G N 0.634 109.448 108.800 0.023 0.000 2.421 77 G HA2 -0.189 3.774 3.960 0.006 0.000 0.188 77 G HA3 -0.189 3.774 3.960 0.006 0.000 0.188 77 G C -0.163 174.750 174.900 0.021 0.000 1.001 77 G CA 0.087 45.201 45.100 0.023 0.000 0.693 77 G HN 0.484 nan 8.290 nan 0.000 0.479 78 E N 1.000 121.211 120.200 0.018 0.000 2.422 78 E HA 0.496 4.850 4.350 0.006 0.000 0.260 78 E C -0.548 176.063 176.600 0.018 0.000 1.108 78 E CA -0.157 56.253 56.400 0.016 0.000 0.943 78 E CB 0.524 30.231 29.700 0.012 0.000 0.961 78 E HN 0.210 nan 8.360 nan 0.000 0.443 79 N N 1.148 119.858 118.700 0.017 0.000 2.272 79 N HA 0.269 5.012 4.740 0.006 0.000 0.305 79 N C -1.328 174.189 175.510 0.011 0.000 1.103 79 N CA -0.930 52.130 53.050 0.018 0.000 0.791 79 N CB 1.761 40.262 38.487 0.023 0.000 1.356 79 N HN 0.303 nan 8.380 nan 0.000 0.486 80 K N 1.379 121.784 120.400 0.008 0.000 2.423 80 K HA 0.464 4.788 4.320 0.006 0.000 0.234 80 K C -0.363 176.234 176.600 -0.005 0.000 1.051 80 K CA -0.106 56.181 56.287 -0.000 0.000 1.021 80 K CB 0.326 32.824 32.500 -0.002 0.000 1.474 80 K HN 0.449 nan 8.250 nan 0.000 0.474 81 I N 2.069 122.634 120.570 -0.009 0.000 2.416 81 I HA 0.133 4.306 4.170 0.006 0.000 0.288 81 I C 0.241 176.332 176.117 -0.044 0.000 1.051 81 I CA -0.116 61.171 61.300 -0.021 0.000 1.375 81 I CB 0.670 38.658 38.000 -0.020 0.000 1.407 81 I HN 0.310 nan 8.210 nan 0.000 0.516 82 K N 7.518 127.883 120.400 -0.058 0.000 2.426 82 K HA 0.471 4.794 4.320 0.006 0.000 0.254 82 K C -0.800 175.723 176.600 -0.128 0.000 0.936 82 K CA -0.823 55.417 56.287 -0.078 0.000 0.801 82 K CB 1.226 33.693 32.500 -0.055 0.000 1.139 82 K HN 0.425 nan 8.250 nan 0.000 0.424 83 M N 3.249 122.746 119.600 -0.171 0.000 2.202 83 M HA 0.320 4.804 4.480 0.006 0.000 0.316 83 M C -0.229 175.950 176.300 -0.201 0.000 1.138 83 M CA -0.352 54.785 55.300 -0.272 0.000 1.151 83 M CB 0.228 32.651 32.600 -0.295 0.000 1.422 83 M HN 0.583 nan 8.290 nan 0.000 0.471 84 L N 0.000 121.082 121.223 -0.235 0.000 2.949 84 L HA 0.000 4.344 4.340 0.006 0.000 0.249 84 L CA 0.000 54.763 54.840 -0.128 0.000 0.813 84 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502