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_B 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 0.000 175.475 175.510 -0.058 0.000 1.280 3 N CA 0.000 53.026 53.050 -0.041 0.000 0.885 3 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 4 L N 0.799 121.961 121.223 -0.102 0.000 2.362 4 L HA -0.074 4.266 4.340 0.000 0.000 0.219 4 L C 1.936 178.734 176.870 -0.119 0.000 1.134 4 L CA 1.648 56.403 54.840 -0.141 0.000 0.807 4 L CB -0.127 41.761 42.059 -0.284 0.000 0.927 4 L HN 0.753 nan 8.230 nan 0.000 0.447 5 S N -1.789 113.858 115.700 -0.089 0.000 2.515 5 S HA -0.139 4.331 4.470 0.000 0.000 0.231 5 S C 1.415 175.989 174.600 -0.043 0.000 0.987 5 S CA 0.791 58.956 58.200 -0.060 0.000 0.936 5 S CB -0.345 62.830 63.200 -0.041 0.000 0.766 5 S HN 0.461 nan 8.310 nan 0.000 0.528 6 D N 2.238 122.614 120.400 -0.041 0.000 2.117 6 D HA -0.046 4.594 4.640 0.000 0.000 0.198 6 D C 1.871 178.155 176.300 -0.027 0.000 0.982 6 D CA 1.348 55.331 54.000 -0.029 0.000 0.828 6 D CB -0.445 40.341 40.800 -0.023 0.000 0.967 6 D HN 0.657 nan 8.370 nan 0.000 0.464 7 I N -0.527 120.023 120.570 -0.032 0.000 2.454 7 I HA -0.203 3.967 4.170 0.000 0.000 0.254 7 I C 2.018 178.120 176.117 -0.025 0.000 1.156 7 I CA 0.977 62.261 61.300 -0.027 0.000 1.433 7 I CB -0.035 37.948 38.000 -0.027 0.000 1.082 7 I HN -0.102 nan 8.210 nan 0.000 0.432 8 I N 1.328 121.880 120.570 -0.030 0.000 2.113 8 I HA -0.304 3.866 4.170 0.000 0.000 0.238 8 I C 2.634 178.740 176.117 -0.019 0.000 1.070 8 I CA 1.974 63.262 61.300 -0.021 0.000 1.332 8 I CB -0.559 37.429 38.000 -0.019 0.000 1.044 8 I HN 0.368 nan 8.210 nan 0.000 0.402 9 E N 1.064 121.251 120.200 -0.021 0.000 2.273 9 E HA -0.309 4.041 4.350 0.000 0.000 0.198 9 E C 2.081 178.671 176.600 -0.017 0.000 1.002 9 E CA 1.347 57.736 56.400 -0.019 0.000 0.828 9 E CB 0.072 29.761 29.700 -0.019 0.000 0.747 9 E HN 0.362 nan 8.360 nan 0.000 0.491 10 K N 0.269 120.659 120.400 -0.017 0.000 2.067 10 K HA -0.116 4.204 4.320 0.000 0.000 0.203 10 K C 1.805 178.396 176.600 -0.015 0.000 1.048 10 K CA 1.196 57.474 56.287 -0.015 0.000 0.954 10 K CB 0.132 32.623 32.500 -0.014 0.000 0.737 10 K HN -0.099 nan 8.250 nan 0.000 0.444 11 E N -0.624 119.567 120.200 -0.016 0.000 2.435 11 E HA -0.048 4.302 4.350 0.000 0.000 0.195 11 E C 0.918 177.509 176.600 -0.016 0.000 1.029 11 E CA 1.210 57.601 56.400 -0.016 0.000 0.865 11 E CB 0.562 30.252 29.700 -0.017 0.000 0.833 11 E HN 0.553 nan 8.360 nan 0.000 0.510 12 T N -6.265 108.279 114.554 -0.016 0.000 3.010 12 T HA 0.258 4.608 4.350 0.000 0.000 0.253 12 T C 1.317 176.006 174.700 -0.018 0.000 0.939 12 T CA 0.145 62.235 62.100 -0.017 0.000 0.910 12 T CB 0.585 69.444 68.868 -0.016 0.000 1.226 12 T HN 0.105 nan 8.240 nan 0.000 0.508 13 G N 1.400 110.190 108.800 -0.018 0.000 2.248 13 G HA2 -0.134 3.827 3.960 0.000 0.000 0.263 13 G HA3 -0.134 3.827 3.960 0.000 0.000 0.263 13 G C -0.370 174.517 174.900 -0.021 0.000 1.082 13 G CA 0.061 45.150 45.100 -0.018 0.000 0.863 13 G HN 0.738 nan 8.290 nan 0.000 0.495 14 K N -0.400 119.986 120.400 -0.023 0.000 2.541 14 K HA 0.719 5.039 4.320 0.000 0.000 0.250 14 K C 0.235 176.819 176.600 -0.027 0.000 0.950 14 K CA 0.382 56.652 56.287 -0.028 0.000 0.805 14 K CB 1.385 33.864 32.500 -0.035 0.000 1.166 14 K HN 0.606 nan 8.250 nan 0.000 0.430 15 Q N 4.475 124.259 119.800 -0.027 0.000 2.664 15 Q HA 0.352 4.692 4.340 0.000 0.000 0.223 15 Q C -0.571 175.415 176.000 -0.024 0.000 1.298 15 Q CA 0.247 56.037 55.803 -0.022 0.000 0.965 15 Q CB -0.624 28.102 28.738 -0.019 0.000 1.510 15 Q HN 0.573 nan 8.270 nan 0.000 0.567 16 L N 0.821 122.031 121.223 -0.021 0.000 2.342 16 L HA 0.724 5.064 4.340 0.000 0.000 0.271 16 L C -0.308 176.560 176.870 -0.004 0.000 1.008 16 L CA -1.520 53.311 54.840 -0.015 0.000 0.818 16 L CB 2.574 44.623 42.059 -0.017 0.000 1.296 16 L HN 0.353 nan 8.230 nan 0.000 0.427 17 V N 2.872 122.791 119.914 0.008 0.000 2.407 17 V HA 0.330 4.450 4.120 0.000 0.000 0.278 17 V C 0.391 176.502 176.094 0.028 0.000 1.037 17 V CA -0.558 61.750 62.300 0.013 0.000 0.900 17 V CB 1.506 33.338 31.823 0.015 0.000 0.983 17 V HN 0.483 nan 8.190 nan 0.000 0.459 18 I N 4.319 124.902 120.570 0.022 0.000 2.598 18 I HA 0.037 4.207 4.170 0.000 0.000 0.284 18 I C 1.267 177.408 176.117 0.040 0.000 1.140 18 I CA 0.502 61.827 61.300 0.042 0.000 1.420 18 I CB 0.707 38.732 38.000 0.042 0.000 1.387 18 I HN 0.783 nan 8.210 nan 0.000 0.553 19 Q N 5.422 125.250 119.800 0.047 0.000 2.350 19 Q HA 0.104 4.444 4.340 0.000 0.000 0.225 19 Q C -0.321 175.692 176.000 0.022 0.000 0.878 19 Q CA 0.326 56.150 55.803 0.034 0.000 0.935 19 Q CB 0.827 29.589 28.738 0.040 0.000 1.099 19 Q HN 0.768 nan 8.270 nan 0.000 0.527 20 E N -0.641 119.572 120.200 0.022 0.000 2.378 20 E HA 0.417 4.767 4.350 0.000 0.000 0.283 20 E C -1.441 175.139 176.600 -0.034 0.000 0.979 20 E CA -0.602 55.796 56.400 -0.003 0.000 0.795 20 E CB 1.527 31.222 29.700 -0.008 0.000 1.221 20 E HN -0.244 nan 8.360 nan 0.000 0.428 21 S N 3.298 118.947 115.700 -0.086 0.000 2.667 21 S HA 0.368 4.838 4.470 0.000 0.000 0.304 21 S C -0.246 174.252 174.600 -0.170 0.000 1.135 21 S CA -0.735 57.317 58.200 -0.248 0.000 1.125 21 S CB 0.157 63.164 63.200 -0.322 0.000 0.996 21 S HN 0.411 nan 8.310 nan 0.000 0.474 22 I N 3.263 123.747 120.570 -0.143 0.000 2.396 22 I HA 0.378 4.548 4.170 0.000 0.000 0.292 22 I C -0.048 176.015 176.117 -0.091 0.000 0.999 22 I CA -0.911 60.338 61.300 -0.086 0.000 1.310 22 I CB 0.991 38.960 38.000 -0.051 0.000 1.404 22 I HN 0.459 nan 8.210 nan 0.000 0.496 23 L N 7.893 129.079 121.223 -0.062 0.000 2.289 23 L HA 0.579 4.920 4.340 0.000 0.000 0.285 23 L C -0.504 176.341 176.870 -0.042 0.000 1.049 23 L CA 0.130 54.939 54.840 -0.051 0.000 0.804 23 L CB 0.739 42.776 42.059 -0.037 0.000 1.195 23 L HN 0.534 nan 8.230 nan 0.000 0.428 24 M N 5.052 124.625 119.600 -0.045 0.000 2.619 24 M HA 0.474 4.954 4.480 0.000 0.000 0.297 24 M C -1.049 175.217 176.300 -0.057 0.000 1.229 24 M CA -0.819 54.456 55.300 -0.041 0.000 0.860 24 M CB 2.061 34.642 32.600 -0.031 0.000 1.741 24 M HN 0.376 nan 8.290 nan 0.000 0.462 25 L N 1.970 123.163 121.223 -0.051 0.000 2.421 25 L HA 0.312 4.652 4.340 0.000 0.000 0.263 25 L C -1.349 175.475 176.870 -0.077 0.000 1.122 25 L CA -1.802 53.000 54.840 -0.062 0.000 0.804 25 L CB 0.342 42.374 42.059 -0.045 0.000 1.150 25 L HN 0.445 nan 8.230 nan 0.000 0.457 26 P HA -0.234 nan 4.420 nan 0.000 0.216 26 P C 1.356 178.621 177.300 -0.059 0.000 1.157 26 P CA 2.129 65.161 63.100 -0.114 0.000 0.880 26 P CB 0.049 31.685 31.700 -0.107 0.000 0.791 27 E N 1.066 121.243 120.200 -0.039 0.000 2.169 27 E HA -0.291 4.059 4.350 0.000 0.000 0.202 27 E C 1.898 178.493 176.600 -0.008 0.000 1.016 27 E CA 2.062 58.452 56.400 -0.017 0.000 0.817 27 E CB -1.548 28.143 29.700 -0.016 0.000 0.736 27 E HN 0.552 nan 8.360 nan 0.000 0.462 28 E N -0.443 119.748 120.200 -0.015 0.000 2.076 28 E HA -0.021 4.329 4.350 0.000 0.000 0.190 28 E C 2.375 178.982 176.600 0.012 0.000 0.979 28 E CA 0.982 57.380 56.400 -0.004 0.000 0.807 28 E CB 0.050 29.744 29.700 -0.010 0.000 0.761 28 E HN 0.413 nan 8.360 nan 0.000 0.454 29 V N 1.844 121.760 119.914 0.003 0.000 2.453 29 V HA -0.241 3.879 4.120 0.000 0.000 0.247 29 V C 2.424 178.573 176.094 0.091 0.000 1.048 29 V CA 1.946 64.272 62.300 0.042 0.000 1.049 29 V CB -0.480 31.336 31.823 -0.012 0.000 0.672 29 V HN 0.310 nan 8.190 nan 0.000 0.457 30 E N 0.712 120.952 120.200 0.067 0.000 2.021 30 E HA -0.340 4.010 4.350 0.000 0.000 0.200 30 E C 2.235 178.886 176.600 0.084 0.000 1.015 30 E CA 2.087 58.544 56.400 0.095 0.000 0.824 30 E CB -0.357 29.378 29.700 0.058 0.000 0.762 30 E HN 0.659 nan 8.360 nan 0.000 0.454 31 E N -0.414 119.819 120.200 0.054 0.000 2.136 31 E HA -0.263 4.087 4.350 0.000 0.000 0.208 31 E C 2.091 178.721 176.600 0.050 0.000 1.035 31 E CA 2.204 58.630 56.400 0.044 0.000 0.838 31 E CB 0.019 29.737 29.700 0.031 0.000 0.748 31 E HN 0.294 nan 8.360 nan 0.000 0.459 32 V N 0.394 120.344 119.914 0.060 0.000 2.535 32 V HA -0.148 3.972 4.120 0.000 0.000 0.246 32 V C 2.164 178.297 176.094 0.066 0.000 1.045 32 V CA 1.280 63.615 62.300 0.058 0.000 1.058 32 V CB -0.139 31.720 31.823 0.061 0.000 0.689 32 V HN 0.294 nan 8.190 nan 0.000 0.461 33 I N 0.038 120.666 120.570 0.098 0.000 3.462 33 I HA 0.273 4.443 4.170 0.000 0.000 0.290 33 I C 1.695 177.856 176.117 0.074 0.000 1.236 33 I CA 0.912 62.267 61.300 0.092 0.000 1.418 33 I CB 0.043 38.137 38.000 0.157 0.000 1.102 33 I HN 0.488 nan 8.210 nan 0.000 0.441 34 G N 2.413 111.268 108.800 0.092 0.000 2.198 34 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 34 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 34 G C -0.180 174.776 174.900 0.093 0.000 1.042 34 G CA 0.004 45.148 45.100 0.073 0.000 0.791 34 G HN 0.559 nan 8.290 nan 0.000 0.502 35 N N -0.402 118.402 118.700 0.173 0.000 2.594 35 N HA 0.235 4.975 4.740 0.000 0.000 0.280 35 N C -0.294 175.428 175.510 0.354 0.000 1.156 35 N CA -0.765 52.429 53.050 0.239 0.000 0.831 35 N CB 1.095 39.702 38.487 0.200 0.000 1.379 35 N HN 0.288 nan 8.380 nan 0.000 0.536 36 K N 3.593 124.111 120.400 0.196 0.000 2.419 36 K HA 0.133 4.453 4.320 0.000 0.000 0.282 36 K C -2.115 174.547 176.600 0.104 0.000 1.056 36 K CA -0.902 55.451 56.287 0.110 0.000 1.035 36 K CB 0.423 32.955 32.500 0.054 0.000 0.921 36 K HN 0.252 nan 8.250 nan 0.000 0.472 37 P HA 0.071 nan 4.420 nan 0.000 0.276 37 P C 0.091 177.251 177.300 -0.233 0.000 1.244 37 P CA -0.350 62.526 63.100 -0.373 0.000 0.801 37 P CB 0.966 31.946 31.700 -1.200 0.000 1.006 38 E N -0.020 120.063 120.200 -0.196 0.000 2.021 38 E HA -0.107 4.243 4.350 0.000 0.000 0.200 38 E C 0.997 177.525 176.600 -0.120 0.000 1.015 38 E CA 1.523 57.858 56.400 -0.108 0.000 0.824 38 E CB -0.499 29.158 29.700 -0.072 0.000 0.762 38 E HN 0.447 nan 8.360 nan 0.000 0.454 39 S N -0.697 114.909 115.700 -0.158 0.000 2.900 39 S HA 0.215 4.685 4.470 0.000 0.000 0.320 39 S C -1.094 173.402 174.600 -0.172 0.000 1.130 39 S CA -0.856 57.265 58.200 -0.131 0.000 0.863 39 S CB 0.796 63.941 63.200 -0.092 0.000 1.295 39 S HN -0.089 nan 8.310 nan 0.000 0.596 40 D N 1.001 121.325 120.400 -0.125 0.000 2.370 40 D HA 0.280 4.920 4.640 0.000 0.000 0.235 40 D C -0.302 175.913 176.300 -0.142 0.000 1.228 40 D CA 0.772 54.700 54.000 -0.120 0.000 0.884 40 D CB 0.142 40.896 40.800 -0.077 0.000 1.201 40 D HN 0.392 nan 8.370 nan 0.000 0.456 41 I N 0.391 120.887 120.570 -0.125 0.000 2.730 41 I HA 0.251 4.421 4.170 0.000 0.000 0.298 41 I C -0.570 175.527 176.117 -0.033 0.000 1.089 41 I CA -0.883 60.361 61.300 -0.093 0.000 1.041 41 I CB 1.879 39.782 38.000 -0.163 0.000 1.235 41 I HN -0.010 nan 8.210 nan 0.000 0.423 42 L N 5.547 126.782 121.223 0.021 0.000 2.295 42 L HA 0.447 4.788 4.340 0.000 0.000 0.285 42 L C -0.631 176.186 176.870 -0.087 0.000 1.035 42 L CA -0.745 54.049 54.840 -0.078 0.000 0.806 42 L CB 1.679 43.674 42.059 -0.106 0.000 1.214 42 L HN 0.255 nan 8.230 nan 0.000 0.426 43 V N 2.269 122.089 119.914 -0.157 0.000 2.240 43 V HA 0.187 4.307 4.120 0.000 0.000 0.265 43 V C -0.492 175.538 176.094 -0.107 0.000 1.073 43 V CA -0.820 61.458 62.300 -0.036 0.000 0.857 43 V CB -0.284 31.539 31.823 -0.000 0.000 1.114 43 V HN 0.579 nan 8.190 nan 0.000 0.469 44 H N 1.757 120.850 119.070 0.039 0.000 2.878 44 H HA 0.464 5.020 4.556 0.000 0.000 0.290 44 H C 0.446 175.789 175.328 0.025 0.000 1.065 44 H CA 0.074 56.131 56.048 0.016 0.000 1.477 44 H CB 0.404 30.161 29.762 -0.008 0.000 1.484 44 H HN 0.528 nan 8.280 nan 0.000 0.504 45 T N 2.593 117.210 114.554 0.104 0.000 2.791 45 T HA 0.685 5.035 4.350 0.000 0.000 0.288 45 T C 0.100 174.854 174.700 0.089 0.000 0.999 45 T CA -0.869 61.282 62.100 0.086 0.000 0.952 45 T CB 1.233 70.135 68.868 0.058 0.000 0.938 45 T HN 0.722 nan 8.240 nan 0.000 0.444 46 A N 2.806 125.683 122.820 0.095 0.000 2.330 46 A HA 0.804 5.124 4.320 0.000 0.000 0.329 46 A C -1.531 176.147 177.584 0.157 0.000 1.135 46 A CA -0.789 51.308 52.037 0.100 0.000 0.817 46 A CB 1.076 20.113 19.000 0.062 0.000 1.269 46 A HN 0.799 nan 8.150 nan 0.000 0.469 47 Y N 1.070 121.376 120.300 0.010 0.000 2.341 47 Y HA 0.430 4.980 4.550 0.000 0.000 0.338 47 Y C -0.633 175.270 175.900 0.006 0.000 0.965 47 Y CA -1.337 56.768 58.100 0.008 0.000 1.108 47 Y CB 1.532 39.996 38.460 0.007 0.000 1.180 47 Y HN 0.656 nan 8.280 nan 0.000 0.458 48 D N 5.096 125.196 120.400 -0.501 0.000 2.393 48 D HA 0.044 4.684 4.640 0.000 0.000 0.232 48 D C -0.633 175.126 176.300 -0.901 0.000 1.192 48 D CA -0.125 53.566 54.000 -0.516 0.000 0.882 48 D CB 0.613 41.253 40.800 -0.267 0.000 1.038 48 D HN 0.633 nan 8.370 nan 0.000 0.499 49 E N 2.361 122.133 120.200 -0.712 0.000 1.972 49 E HA 0.140 4.490 4.350 0.000 0.000 0.292 49 E C 0.099 176.568 176.600 -0.218 0.000 1.193 49 E CA -0.034 56.080 56.400 -0.477 0.000 1.228 49 E CB -0.551 29.073 29.700 -0.127 0.000 1.167 49 E HN 0.348 nan 8.360 nan 0.000 0.479 50 S N 0.014 115.590 115.700 -0.207 0.000 2.138 50 S HA -0.098 4.373 4.470 0.000 0.000 0.214 50 S C 1.355 175.906 174.600 -0.082 0.000 0.829 50 S CA 0.237 58.375 58.200 -0.104 0.000 1.385 50 S CB -0.576 62.572 63.200 -0.086 0.000 0.905 50 S HN 0.280 nan 8.310 nan 0.000 0.374 51 T N -0.392 114.096 114.554 -0.110 0.000 3.060 51 T HA 0.252 4.602 4.350 0.000 0.000 0.249 51 T C 0.314 174.986 174.700 -0.047 0.000 1.079 51 T CA 0.748 62.808 62.100 -0.068 0.000 1.013 51 T CB -0.365 68.464 68.868 -0.065 0.000 0.975 51 T HN 0.374 nan 8.240 nan 0.000 0.518 52 D N 1.924 122.275 120.400 -0.081 0.000 2.904 52 D HA -0.155 4.485 4.640 0.000 0.000 0.231 52 D C -0.747 175.598 176.300 0.075 0.000 1.185 52 D CA 0.783 54.805 54.000 0.037 0.000 0.783 52 D CB -1.296 39.574 40.800 0.116 0.000 0.961 52 D HN 0.758 nan 8.370 nan 0.000 0.409 53 E N 0.616 120.815 120.200 -0.002 0.000 2.266 53 E HA 0.396 4.746 4.350 0.000 0.000 0.268 53 E C -0.360 176.324 176.600 0.140 0.000 0.879 53 E CA -1.077 55.359 56.400 0.059 0.000 0.762 53 E CB 0.889 30.590 29.700 0.001 0.000 1.199 53 E HN 0.133 nan 8.360 nan 0.000 0.422 54 N N 1.455 120.258 118.700 0.172 0.000 2.414 54 N HA 0.185 4.925 4.740 0.000 0.000 0.256 54 N C -0.981 174.590 175.510 0.103 0.000 1.029 54 N CA -0.219 52.941 53.050 0.183 0.000 0.948 54 N CB 1.325 39.892 38.487 0.134 0.000 1.102 54 N HN 0.119 nan 8.380 nan 0.000 0.496 55 V N 3.806 123.774 119.914 0.090 0.000 2.364 55 V HA 0.378 4.499 4.120 0.000 0.000 0.272 55 V C 0.337 176.473 176.094 0.070 0.000 1.036 55 V CA -0.372 61.963 62.300 0.058 0.000 0.880 55 V CB 0.511 32.353 31.823 0.032 0.000 0.991 55 V HN 0.528 nan 8.190 nan 0.000 0.460 56 M N 5.950 125.592 119.600 0.069 0.000 2.311 56 M HA 0.537 5.017 4.480 0.000 0.000 0.325 56 M C -1.208 175.152 176.300 0.098 0.000 1.061 56 M CA -0.653 54.700 55.300 0.089 0.000 0.957 56 M CB 2.071 34.723 32.600 0.087 0.000 1.646 56 M HN 0.415 nan 8.290 nan 0.000 0.434 57 L N 4.837 126.142 121.223 0.137 0.000 2.319 57 L HA 0.608 4.948 4.340 0.000 0.000 0.281 57 L C -1.660 175.374 176.870 0.274 0.000 1.005 57 L CA -0.457 54.470 54.840 0.146 0.000 0.828 57 L CB 1.276 43.368 42.059 0.055 0.000 1.227 57 L HN 0.570 nan 8.230 nan 0.000 0.415 58 L N 4.708 126.089 121.223 0.263 0.000 2.282 58 L HA 0.784 5.124 4.340 0.000 0.000 0.288 58 L C 0.425 177.503 176.870 0.347 0.000 1.033 58 L CA 0.042 55.080 54.840 0.330 0.000 0.807 58 L CB 1.786 44.079 42.059 0.390 0.000 1.209 58 L HN 0.784 nan 8.230 nan 0.000 0.423 59 T N -1.304 113.452 114.554 0.336 0.000 2.865 59 T HA 0.677 5.027 4.350 0.000 0.000 0.294 59 T C -0.039 174.782 174.700 0.203 0.000 1.119 59 T CA -0.618 61.656 62.100 0.288 0.000 1.007 59 T CB 1.397 70.445 68.868 0.300 0.000 1.225 59 T HN 0.516 nan 8.240 nan 0.000 0.515 60 S N 1.146 116.930 115.700 0.140 0.000 2.589 60 S HA 0.254 4.724 4.470 0.000 0.000 0.265 60 S C 0.305 174.939 174.600 0.056 0.000 1.342 60 S CA -0.629 57.596 58.200 0.042 0.000 1.005 60 S CB 0.035 63.242 63.200 0.011 0.000 0.909 60 S HN 0.848 nan 8.310 nan 0.000 0.555 61 D N 0.601 120.994 120.400 -0.012 0.000 2.208 61 D HA 0.050 4.690 4.640 0.000 0.000 0.234 61 D C 1.651 177.883 176.300 -0.114 0.000 1.377 61 D CA 0.783 54.767 54.000 -0.027 0.000 0.913 61 D CB 0.026 40.794 40.800 -0.053 0.000 1.260 61 D HN 0.672 nan 8.370 nan 0.000 0.517 62 A N 1.207 123.949 122.820 -0.129 0.000 1.862 62 A HA -0.189 4.131 4.320 0.000 0.000 0.217 62 A C -0.611 176.562 177.584 -0.684 0.000 1.251 62 A CA 2.893 54.758 52.037 -0.286 0.000 0.673 62 A CB -2.063 16.879 19.000 -0.098 0.000 0.843 62 A HN 0.592 nan 8.150 nan 0.000 0.458 63 P HA -0.160 nan 4.420 nan 0.000 0.212 63 P C 0.587 177.639 177.300 -0.413 0.000 1.178 63 P CA 1.529 64.434 63.100 -0.325 0.000 0.915 63 P CB -0.314 31.290 31.700 -0.161 0.000 0.788 64 E N -0.349 119.674 120.200 -0.295 0.000 2.089 64 E HA 0.056 4.406 4.350 0.000 0.000 0.284 64 E C -0.945 175.531 176.600 -0.206 0.000 1.023 64 E CA -0.619 55.671 56.400 -0.183 0.000 0.819 64 E CB 0.112 29.765 29.700 -0.080 0.000 1.076 64 E HN 0.131 nan 8.360 nan 0.000 0.396 65 Y N 4.247 124.563 120.300 0.027 0.000 2.724 65 Y HA 0.176 4.726 4.550 0.000 0.000 0.332 65 Y C 0.578 176.493 175.900 0.025 0.000 1.276 65 Y CA -0.408 57.711 58.100 0.033 0.000 1.597 65 Y CB 0.274 38.734 38.460 0.001 0.000 1.584 65 Y HN 0.273 nan 8.280 nan 0.000 0.478 66 K N 3.971 124.459 120.400 0.147 0.000 2.312 66 K HA 0.246 4.566 4.320 0.000 0.000 0.287 66 K C -2.632 174.064 176.600 0.159 0.000 1.062 66 K CA -1.856 54.506 56.287 0.125 0.000 0.934 66 K CB 0.711 33.269 32.500 0.096 0.000 1.027 66 K HN 0.189 nan 8.250 nan 0.000 0.478 67 P HA -0.121 nan 4.420 nan 0.000 0.266 67 P C -0.769 176.674 177.300 0.238 0.000 1.186 67 P CA 0.258 63.443 63.100 0.142 0.000 0.767 67 P CB 0.316 32.060 31.700 0.074 0.000 0.820 68 W N 3.381 124.705 121.300 0.039 0.000 4.301 68 W HA 0.536 5.196 4.660 0.000 0.000 0.191 68 W C -0.829 175.708 176.519 0.029 0.000 1.108 68 W CA 0.942 58.308 57.345 0.035 0.000 1.676 68 W CB 0.504 29.990 29.460 0.043 0.000 0.650 68 W HN 0.466 nan 8.180 nan 0.000 0.943 69 A N 1.269 124.109 122.820 0.033 0.000 2.601 69 A HA 0.617 4.937 4.320 0.000 0.000 0.291 69 A C -2.438 175.154 177.584 0.014 0.000 1.075 69 A CA -0.581 51.362 52.037 -0.157 0.000 0.671 69 A CB 1.028 19.800 19.000 -0.380 0.000 1.277 69 A HN 0.243 nan 8.150 nan 0.000 0.417 70 L N 1.168 122.376 121.223 -0.026 0.000 2.386 70 L HA 0.827 5.168 4.340 0.000 0.000 0.271 70 L C -1.586 175.288 176.870 0.008 0.000 0.993 70 L CA -0.875 53.972 54.840 0.011 0.000 0.819 70 L CB 2.030 44.085 42.059 -0.006 0.000 1.294 70 L HN 0.581 nan 8.230 nan 0.000 0.414 71 V N 5.316 125.250 119.914 0.033 0.000 2.638 71 V HA 0.488 4.608 4.120 0.000 0.000 0.306 71 V C -0.295 175.818 176.094 0.031 0.000 1.052 71 V CA -0.449 61.869 62.300 0.030 0.000 0.885 71 V CB 1.989 33.841 31.823 0.048 0.000 0.999 71 V HN 0.527 nan 8.190 nan 0.000 0.424 72 I N 4.008 124.591 120.570 0.021 0.000 2.378 72 I HA 0.554 4.724 4.170 0.000 0.000 0.291 72 I C -0.347 175.787 176.117 0.027 0.000 0.992 72 I CA -0.419 60.895 61.300 0.023 0.000 1.154 72 I CB 1.725 39.732 38.000 0.011 0.000 1.315 72 I HN 0.649 nan 8.210 nan 0.000 0.448 73 Q N 5.853 125.676 119.800 0.039 0.000 2.325 73 Q HA 0.259 4.599 4.340 0.000 0.000 0.270 73 Q C -1.212 174.817 176.000 0.049 0.000 1.020 73 Q CA -0.805 55.023 55.803 0.042 0.000 0.785 73 Q CB 2.007 30.774 28.738 0.049 0.000 1.259 73 Q HN 0.745 nan 8.270 nan 0.000 0.452 74 D N 1.456 121.879 120.400 0.038 0.000 2.478 74 D HA 0.052 4.692 4.640 0.000 0.000 0.269 74 D C 0.828 177.157 176.300 0.048 0.000 1.232 74 D CA -0.043 53.981 54.000 0.040 0.000 1.059 74 D CB 0.410 41.225 40.800 0.025 0.000 1.104 74 D HN 0.507 nan 8.370 nan 0.000 0.566 75 S N -0.885 114.843 115.700 0.046 0.000 2.469 75 S HA -0.168 4.302 4.470 0.000 0.000 0.238 75 S C 1.206 175.825 174.600 0.031 0.000 0.998 75 S CA 0.638 58.865 58.200 0.046 0.000 0.957 75 S CB -0.453 62.773 63.200 0.043 0.000 0.764 75 S HN 0.445 nan 8.310 nan 0.000 0.514 76 N N 1.258 119.973 118.700 0.026 0.000 2.368 76 N HA 0.188 4.928 4.740 0.000 0.000 0.178 76 N C 1.483 177.004 175.510 0.019 0.000 1.021 76 N CA 1.225 54.286 53.050 0.019 0.000 0.875 76 N CB 0.144 38.640 38.487 0.016 0.000 1.020 76 N HN 0.633 nan 8.380 nan 0.000 0.433 77 G N 0.927 109.740 108.800 0.022 0.000 2.318 77 G HA2 -0.177 3.783 3.960 0.000 0.000 0.172 77 G HA3 -0.177 3.783 3.960 0.000 0.000 0.172 77 G C -0.263 174.649 174.900 0.020 0.000 1.002 77 G CA 0.008 45.121 45.100 0.021 0.000 0.697 77 G HN 0.475 nan 8.290 nan 0.000 0.483 78 E N 0.979 121.190 120.200 0.018 0.000 2.366 78 E HA 0.557 4.907 4.350 0.000 0.000 0.266 78 E C -0.752 175.859 176.600 0.018 0.000 1.051 78 E CA -0.559 55.851 56.400 0.016 0.000 0.884 78 E CB 0.743 30.450 29.700 0.012 0.000 1.006 78 E HN 0.165 nan 8.360 nan 0.000 0.417 79 N N 2.265 120.974 118.700 0.016 0.000 2.372 79 N HA 0.203 4.943 4.740 0.000 0.000 0.285 79 N C -1.318 174.197 175.510 0.009 0.000 1.008 79 N CA -0.894 52.166 53.050 0.017 0.000 0.880 79 N CB 1.656 40.156 38.487 0.022 0.000 1.239 79 N HN 0.298 nan 8.380 nan 0.000 0.484 80 K N 1.845 122.249 120.400 0.006 0.000 2.250 80 K HA 0.413 4.733 4.320 0.000 0.000 0.285 80 K C -0.021 176.575 176.600 -0.008 0.000 1.097 80 K CA 0.060 56.345 56.287 -0.003 0.000 0.913 80 K CB 0.417 32.914 32.500 -0.005 0.000 1.179 80 K HN 0.463 nan 8.250 nan 0.000 0.462 81 I N 2.807 123.367 120.570 -0.016 0.000 2.331 81 I HA 0.192 4.362 4.170 0.000 0.000 0.292 81 I C 0.142 176.227 176.117 -0.054 0.000 0.998 81 I CA -0.598 60.684 61.300 -0.031 0.000 1.267 81 I CB 1.115 39.096 38.000 -0.033 0.000 1.386 81 I HN 0.397 nan 8.210 nan 0.000 0.476 82 K N 7.821 128.181 120.400 -0.066 0.000 2.394 82 K HA 0.425 4.745 4.320 0.000 0.000 0.260 82 K C -0.697 175.819 176.600 -0.140 0.000 0.967 82 K CA -0.786 55.450 56.287 -0.085 0.000 0.855 82 K CB 1.054 33.519 32.500 -0.060 0.000 1.101 82 K HN 0.448 nan 8.250 nan 0.000 0.433 83 M N 4.614 124.101 119.600 -0.189 0.000 2.238 83 M HA 0.224 4.704 4.480 0.000 0.000 0.347 83 M C 0.011 176.178 176.300 -0.222 0.000 1.173 83 M CA 0.036 55.154 55.300 -0.304 0.000 1.147 83 M CB 0.195 32.598 32.600 -0.328 0.000 1.547 83 M HN 0.613 nan 8.290 nan 0.000 0.455 84 L N 0.000 121.074 121.223 -0.248 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.763 54.840 -0.128 0.000 0.813 84 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502