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 1wad_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDVPADGAKI DFIAGGEKNL TVVFNHSTHK DVKCDDCHHD PGDKQYAGCT DATA SEQUENCE TDGCHNILDK ADKSVNSWYK VVHDAKGGAK PTCISCHKDK AGDDKELKKK DATA SEQUENCE LTGCKGSACH P 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.940 176.094 -0.256 0.000 1.182 1 V CA 0.000 62.128 62.300 -0.287 0.000 1.235 1 V CB 0.000 31.459 31.823 -0.607 0.000 1.184 2 D N 2.254 122.527 120.400 -0.212 0.000 2.345 2 D HA 0.582 4.609 4.640 -1.022 0.000 0.247 2 D C 0.037 176.214 176.300 -0.206 0.000 1.108 2 D CA 0.101 54.003 54.000 -0.163 0.000 0.894 2 D CB 2.106 42.835 40.800 -0.118 0.000 1.203 2 D HN 0.772 nan 8.370 nan 0.000 0.430 3 V N 2.947 122.763 119.914 -0.163 0.000 2.583 3 V HA 0.473 3.980 4.120 -1.022 0.000 0.287 3 V C -1.839 174.117 176.094 -0.229 0.000 1.051 3 V CA -1.191 60.965 62.300 -0.240 0.000 1.010 3 V CB 1.287 33.033 31.823 -0.129 0.000 0.988 3 V HN 0.752 nan 8.190 nan 0.000 0.478 4 P HA 0.315 nan 4.420 nan 0.000 0.272 4 P C -0.512 176.754 177.300 -0.057 0.000 1.230 4 P CA -0.244 62.766 63.100 -0.150 0.000 0.788 4 P CB 0.467 32.103 31.700 -0.106 0.000 0.949 5 A N 1.466 124.288 122.820 0.003 0.000 2.448 5 A HA 0.122 3.829 4.320 -1.022 0.000 0.239 5 A C 0.314 177.953 177.584 0.091 0.000 1.080 5 A CA -0.117 51.941 52.037 0.035 0.000 0.779 5 A CB -0.447 18.569 19.000 0.026 0.000 1.026 5 A HN 0.524 nan 8.150 nan 0.000 0.499 6 D N -0.434 120.015 120.400 0.082 0.000 2.354 6 D HA 0.405 4.432 4.640 -1.022 0.000 0.238 6 D C 1.259 177.607 176.300 0.081 0.000 1.250 6 D CA 1.690 55.741 54.000 0.086 0.000 0.911 6 D CB 0.330 41.151 40.800 0.036 0.000 1.163 6 D HN 1.233 nan 8.370 nan 0.000 0.456 7 G N -0.707 108.139 108.800 0.076 0.000 2.132 7 G HA2 -0.070 3.277 3.960 -1.022 0.000 0.228 7 G HA3 -0.070 3.277 3.960 -1.022 0.000 0.228 7 G C 0.261 175.222 174.900 0.103 0.000 1.000 7 G CA 0.140 45.283 45.100 0.073 0.000 0.693 7 G HN 0.728 nan 8.290 nan 0.000 0.515 8 A N -0.145 122.775 122.820 0.167 0.000 2.451 8 A HA 0.737 4.444 4.320 -1.022 0.000 0.266 8 A C 0.754 178.427 177.584 0.148 0.000 1.119 8 A CA 1.177 53.324 52.037 0.183 0.000 0.786 8 A CB 0.167 19.351 19.000 0.308 0.000 1.061 8 A HN 1.859 nan 8.150 nan 0.000 0.503 9 K N 3.168 123.613 120.400 0.076 0.000 2.297 9 K HA 0.580 4.287 4.320 -1.022 0.000 0.286 9 K C -0.537 176.040 176.600 -0.039 0.000 1.053 9 K CA -0.068 56.237 56.287 0.029 0.000 0.940 9 K CB 0.216 32.714 32.500 -0.004 0.000 1.019 9 K HN 0.690 nan 8.250 nan 0.000 0.475 10 I N 2.587 123.148 120.570 -0.015 0.000 2.382 10 I HA 0.268 3.824 4.170 -1.022 0.000 0.285 10 I C -0.766 175.279 176.117 -0.120 0.000 1.007 10 I CA -0.538 60.694 61.300 -0.114 0.000 1.142 10 I CB 1.921 40.019 38.000 0.164 0.000 1.289 10 I HN 0.792 nan 8.210 nan 0.000 0.453 11 D N 5.583 125.746 120.400 -0.395 0.000 2.978 11 D HA 0.239 4.266 4.640 -1.022 0.000 0.268 11 D C -0.064 176.098 176.300 -0.230 0.000 1.252 11 D CA -0.217 53.684 54.000 -0.164 0.000 0.771 11 D CB 0.370 41.114 40.800 -0.093 0.000 1.361 11 D HN 0.209 nan 8.370 nan 0.000 0.558 12 F N 0.256 120.281 119.950 0.124 0.000 2.619 12 F HA 0.411 4.299 4.527 -1.064 0.000 0.293 12 F C 1.133 177.000 175.800 0.111 0.000 1.119 12 F CA 0.129 58.151 58.000 0.037 0.000 1.445 12 F CB 0.214 39.116 39.000 -0.163 0.000 1.119 12 F HN 0.158 nan 8.300 nan 0.000 0.573 13 I N 0.500 121.287 120.570 0.363 0.000 2.336 13 I HA 0.377 3.933 4.170 -1.022 0.000 0.292 13 I C 0.131 176.356 176.117 0.179 0.000 0.991 13 I CA -0.859 60.612 61.300 0.285 0.000 1.227 13 I CB 1.360 39.571 38.000 0.353 0.000 1.366 13 I HN -0.124 nan 8.210 nan 0.000 0.466 14 A N 4.994 127.892 122.820 0.130 0.000 2.650 14 A HA 0.432 4.139 4.320 -1.022 0.000 0.320 14 A C 1.282 178.908 177.584 0.070 0.000 1.466 14 A CA -0.290 51.797 52.037 0.085 0.000 1.099 14 A CB -0.180 18.860 19.000 0.066 0.000 1.136 14 A HN 0.992 nan 8.150 nan 0.000 0.532 15 G N 1.282 110.123 108.800 0.067 0.000 2.625 15 G HA2 0.373 3.719 3.960 -1.022 0.000 0.214 15 G HA3 0.373 3.719 3.960 -1.022 0.000 0.214 15 G C 1.090 176.003 174.900 0.022 0.000 1.132 15 G CA 0.817 45.944 45.100 0.045 0.000 0.782 15 G HN 2.007 nan 8.290 nan 0.000 0.538 16 G N -1.030 107.785 108.800 0.024 0.000 2.475 16 G HA2 0.126 3.472 3.960 -1.022 0.000 0.223 16 G HA3 0.126 3.472 3.960 -1.022 0.000 0.223 16 G C 0.893 175.799 174.900 0.011 0.000 1.201 16 G CA 1.061 46.169 45.100 0.014 0.000 0.962 16 G HN 0.995 nan 8.290 nan 0.000 0.586 17 E N -0.555 119.648 120.200 0.005 0.000 2.097 17 E HA 0.246 3.983 4.350 -1.022 0.000 0.196 17 E C 1.866 178.468 176.600 0.004 0.000 1.000 17 E CA 3.211 59.613 56.400 0.004 0.000 0.804 17 E CB -0.773 28.927 29.700 0.000 0.000 0.740 17 E HN 2.173 nan 8.360 nan 0.000 0.454 18 K N 1.226 121.627 120.400 0.001 0.000 2.414 18 K HA 0.551 4.257 4.320 -1.022 0.000 0.251 18 K C -0.585 176.016 176.600 0.002 0.000 1.037 18 K CA -0.215 56.071 56.287 -0.002 0.000 0.980 18 K CB 0.229 32.721 32.500 -0.013 0.000 1.280 18 K HN 0.392 nan 8.250 nan 0.000 0.451 19 N N 2.065 120.774 118.700 0.015 0.000 2.421 19 N HA 0.476 4.603 4.740 -1.022 0.000 0.285 19 N C -0.681 174.850 175.510 0.035 0.000 1.027 19 N CA -0.704 52.364 53.050 0.029 0.000 0.918 19 N CB 0.833 39.341 38.487 0.036 0.000 1.152 19 N HN 0.485 nan 8.380 nan 0.000 0.485 20 L N 2.074 123.325 121.223 0.047 0.000 2.307 20 L HA 0.472 4.199 4.340 -1.022 0.000 0.282 20 L C 0.028 176.979 176.870 0.136 0.000 1.051 20 L CA -0.601 54.285 54.840 0.077 0.000 0.804 20 L CB 1.689 43.749 42.059 0.001 0.000 1.197 20 L HN 0.482 nan 8.230 nan 0.000 0.431 21 T N 2.178 116.817 114.554 0.141 0.000 2.824 21 T HA 0.535 4.272 4.350 -1.022 0.000 0.282 21 T C -0.430 174.356 174.700 0.143 0.000 0.993 21 T CA -0.387 61.784 62.100 0.118 0.000 0.967 21 T CB 2.158 71.067 68.868 0.068 0.000 0.960 21 T HN 0.179 nan 8.240 nan 0.000 0.441 22 V N 3.592 123.586 119.914 0.132 0.000 2.555 22 V HA 0.501 4.008 4.120 -1.022 0.000 0.302 22 V C -0.203 175.958 176.094 0.113 0.000 1.038 22 V CA -0.772 61.594 62.300 0.109 0.000 0.887 22 V CB 2.042 33.918 31.823 0.089 0.000 0.991 22 V HN 0.688 nan 8.190 nan 0.000 0.434 23 V N 5.031 125.005 119.914 0.100 0.000 2.394 23 V HA 0.406 3.913 4.120 -1.022 0.000 0.282 23 V C -0.544 175.645 176.094 0.158 0.000 1.031 23 V CA -0.424 61.944 62.300 0.113 0.000 0.881 23 V CB 1.352 33.217 31.823 0.069 0.000 0.982 23 V HN 0.690 nan 8.190 nan 0.000 0.451 24 F N 5.525 125.507 119.950 0.053 0.000 2.427 24 F HA 0.557 5.031 4.527 -0.089 0.000 0.346 24 F C 0.197 176.041 175.800 0.073 0.000 1.120 24 F CA -0.537 57.487 58.000 0.040 0.000 1.033 24 F CB 1.073 40.077 39.000 0.007 0.000 1.126 24 F HN 0.443 nan 8.300 nan 0.000 0.462 25 N N 5.056 123.361 118.700 -0.659 0.000 2.392 25 N HA 0.137 4.263 4.740 -1.022 0.000 0.283 25 N C 0.238 175.399 175.510 -0.582 0.000 1.003 25 N CA -0.403 52.420 53.050 -0.378 0.000 0.892 25 N CB 1.221 39.596 38.487 -0.187 0.000 1.193 25 N HN 0.753 nan 8.380 nan 0.000 0.487 26 H N 0.376 119.328 119.070 -0.195 0.000 2.428 26 H HA -0.093 3.880 4.556 -0.973 0.000 0.296 26 H C 1.978 177.326 175.328 0.034 0.000 1.062 26 H CA 1.802 57.856 56.048 0.010 0.000 1.350 26 H CB 0.380 30.238 29.762 0.160 0.000 1.403 26 H HN 0.607 nan 8.280 nan 0.000 0.533 27 S N -0.137 115.617 115.700 0.089 0.000 2.383 27 S HA -0.197 3.660 4.470 -1.022 0.000 0.229 27 S C 2.097 176.685 174.600 -0.020 0.000 1.030 27 S CA 1.598 59.823 58.200 0.042 0.000 1.002 27 S CB -0.828 62.380 63.200 0.013 0.000 0.829 27 S HN 0.589 nan 8.310 nan 0.000 0.467 28 T N -2.220 112.275 114.554 -0.099 0.000 3.148 28 T HA 0.144 3.881 4.350 -1.022 0.000 0.253 28 T C 0.630 175.108 174.700 -0.371 0.000 1.134 28 T CA 0.642 62.603 62.100 -0.232 0.000 1.051 28 T CB -0.544 68.139 68.868 -0.309 0.000 0.959 28 T HN 0.662 nan 8.240 nan 0.000 0.525 29 H N 0.514 119.538 119.070 -0.077 0.000 2.486 29 H HA 0.328 4.330 4.556 -0.923 0.000 0.284 29 H C 1.656 177.017 175.328 0.055 0.000 1.103 29 H CA -0.345 55.703 56.048 -0.001 0.000 1.089 29 H CB 0.429 30.205 29.762 0.024 0.000 1.603 29 H HN 0.496 nan 8.280 nan 0.000 0.557 30 K N -0.364 120.093 120.400 0.095 0.000 2.360 30 K HA -0.087 3.620 4.320 -1.022 0.000 0.201 30 K C 0.270 176.924 176.600 0.090 0.000 1.046 30 K CA 1.493 57.844 56.287 0.106 0.000 0.945 30 K CB 0.281 32.822 32.500 0.068 0.000 0.750 30 K HN 0.087 nan 8.250 nan 0.000 0.464 31 D N 0.986 121.425 120.400 0.065 0.000 2.328 31 D HA 0.044 4.071 4.640 -1.022 0.000 0.221 31 D C -0.437 175.911 176.300 0.081 0.000 1.072 31 D CA 0.148 54.182 54.000 0.057 0.000 0.850 31 D CB 0.464 41.279 40.800 0.026 0.000 0.922 31 D HN 0.016 nan 8.370 nan 0.000 0.516 32 V N 1.316 121.304 119.914 0.123 0.000 2.394 32 V HA 0.142 3.649 4.120 -1.022 0.000 0.282 32 V C 0.686 176.868 176.094 0.147 0.000 1.031 32 V CA -0.966 61.417 62.300 0.138 0.000 0.881 32 V CB 1.942 33.879 31.823 0.190 0.000 0.982 32 V HN -0.182 nan 8.190 nan 0.000 0.451 33 K N 2.119 122.592 120.400 0.121 0.000 2.355 33 K HA 0.105 3.811 4.320 -1.022 0.000 0.270 33 K C 1.030 177.734 176.600 0.174 0.000 1.003 33 K CA -0.357 56.009 56.287 0.131 0.000 0.957 33 K CB 0.529 33.090 32.500 0.101 0.000 0.939 33 K HN 0.849 nan 8.250 nan 0.000 0.482 34 C N 1.496 120.928 119.300 0.221 0.000 2.403 34 C HA -0.142 3.705 4.460 -1.022 0.000 0.277 34 C C 1.806 176.955 174.990 0.264 0.000 1.248 34 C CA 1.095 60.315 59.018 0.335 0.000 1.762 34 C CB -1.082 26.908 27.740 0.416 0.000 2.014 34 C HN 0.938 nan 8.230 nan 0.000 0.486 35 D N 0.410 120.910 120.400 0.166 0.000 2.378 35 D HA -0.079 3.948 4.640 -1.022 0.000 0.227 35 D C 0.982 177.339 176.300 0.096 0.000 1.012 35 D CA 0.814 54.876 54.000 0.103 0.000 0.905 35 D CB -0.777 40.062 40.800 0.066 0.000 0.895 35 D HN 0.351 nan 8.370 nan 0.000 0.532 36 D N -0.883 119.570 120.400 0.089 0.000 2.347 36 D HA 0.044 4.071 4.640 -1.022 0.000 0.213 36 D C 1.143 177.461 176.300 0.031 0.000 0.985 36 D CA 0.302 54.337 54.000 0.058 0.000 0.879 36 D CB 0.291 41.123 40.800 0.052 0.000 0.919 36 D HN 0.338 nan 8.370 nan 0.000 0.526 37 C N -0.946 118.354 119.300 0.000 0.000 2.374 37 C HA 0.128 3.975 4.460 -1.022 0.000 0.412 37 C C 0.992 175.881 174.990 -0.169 0.000 1.421 37 C CA -0.293 58.649 59.018 -0.127 0.000 2.484 37 C CB -0.285 27.268 27.740 -0.313 0.000 2.598 37 C HN 0.296 nan 8.230 nan 0.000 0.584 38 H N 2.259 121.325 119.070 -0.008 0.000 2.855 38 H HA 0.109 4.115 4.556 -0.917 0.000 0.238 38 H C 0.972 176.150 175.328 -0.251 0.000 1.847 38 H CA 0.415 56.335 56.048 -0.213 0.000 1.368 38 H CB -0.458 29.063 29.762 -0.402 0.000 1.758 38 H HN 0.768 nan 8.280 nan 0.000 0.546 39 H N -0.951 118.089 119.070 -0.051 0.000 2.535 39 H HA 0.047 3.980 4.556 -1.038 0.000 0.273 39 H C 0.381 175.685 175.328 -0.040 0.000 0.983 39 H CA 0.529 56.554 56.048 -0.037 0.000 1.238 39 H CB 0.138 29.888 29.762 -0.020 0.000 1.412 39 H HN 0.479 nan 8.280 nan 0.000 0.562 40 D N 3.294 123.410 120.400 -0.473 0.000 2.347 40 D HA 0.238 4.264 4.640 -1.022 0.000 0.235 40 D C -2.528 173.681 176.300 -0.153 0.000 1.149 40 D CA -2.159 51.701 54.000 -0.234 0.000 0.850 40 D CB 0.473 41.096 40.800 -0.295 0.000 1.061 40 D HN 0.325 nan 8.370 nan 0.000 0.487 41 P HA 0.493 nan 4.420 nan 0.000 0.272 41 P C 0.956 178.225 177.300 -0.053 0.000 1.223 41 P CA 1.198 64.265 63.100 -0.055 0.000 0.784 41 P CB 1.330 33.020 31.700 -0.016 0.000 0.923 42 G N 2.365 111.140 108.800 -0.041 0.000 2.475 42 G HA2 -0.234 3.113 3.960 -1.022 0.000 0.223 42 G HA3 -0.234 3.113 3.960 -1.022 0.000 0.223 42 G C 0.630 175.515 174.900 -0.025 0.000 1.201 42 G CA 0.430 45.515 45.100 -0.025 0.000 0.962 42 G HN 0.395 nan 8.290 nan 0.000 0.586 43 D N 0.457 120.844 120.400 -0.022 0.000 2.116 43 D HA -0.034 3.992 4.640 -1.022 0.000 0.193 43 D C 2.071 178.358 176.300 -0.022 0.000 0.998 43 D CA 1.563 55.554 54.000 -0.016 0.000 0.836 43 D CB -0.015 40.775 40.800 -0.017 0.000 0.951 43 D HN 0.421 nan 8.370 nan 0.000 0.449 44 K N 0.155 120.525 120.400 -0.050 0.000 2.498 44 K HA 0.088 3.795 4.320 -1.022 0.000 0.207 44 K C 1.383 177.924 176.600 -0.097 0.000 1.033 44 K CA -0.173 56.079 56.287 -0.058 0.000 1.138 44 K CB 0.598 33.054 32.500 -0.073 0.000 0.860 44 K HN 0.068 nan 8.250 nan 0.000 0.490 45 Q N -0.068 119.655 119.800 -0.128 0.000 2.096 45 Q HA -0.209 3.517 4.340 -1.022 0.000 0.208 45 Q C 0.401 176.168 176.000 -0.387 0.000 0.993 45 Q CA 1.932 57.561 55.803 -0.291 0.000 0.862 45 Q CB -0.013 28.507 28.738 -0.364 0.000 0.915 45 Q HN 0.419 nan 8.270 nan 0.000 0.416 46 Y N -0.170 120.092 120.300 -0.064 0.000 2.571 46 Y HA 0.463 4.382 4.550 -1.052 0.000 0.275 46 Y C 0.457 176.331 175.900 -0.044 0.000 1.179 46 Y CA -0.301 57.729 58.100 -0.116 0.000 1.242 46 Y CB 0.021 38.337 38.460 -0.239 0.000 1.126 46 Y HN 0.182 nan 8.280 nan 0.000 0.524 47 A N 0.394 123.244 122.820 0.049 0.000 2.386 47 A HA 0.494 4.201 4.320 -1.022 0.000 0.246 47 A C 1.147 178.741 177.584 0.017 0.000 1.089 47 A CA 0.092 52.139 52.037 0.017 0.000 0.790 47 A CB -0.275 18.703 19.000 -0.036 0.000 1.042 47 A HN 0.427 nan 8.150 nan 0.000 0.497 48 G N -1.373 107.410 108.800 -0.028 0.000 2.432 48 G HA2 0.253 3.599 3.960 -1.022 0.000 0.239 48 G HA3 0.253 3.599 3.960 -1.022 0.000 0.239 48 G C 0.906 175.691 174.900 -0.191 0.000 1.291 48 G CA 0.157 45.203 45.100 -0.091 0.000 0.863 48 G HN 0.880 nan 8.290 nan 0.000 0.560 49 C N 0.674 119.819 119.300 -0.258 0.000 2.422 49 C HA -0.051 3.796 4.460 -1.022 0.000 0.279 49 C C 2.790 177.582 174.990 -0.331 0.000 1.305 49 C CA 1.269 60.166 59.018 -0.202 0.000 1.757 49 C CB -1.066 26.580 27.740 -0.156 0.000 1.962 49 C HN 0.870 nan 8.230 nan 0.000 0.499 50 T N -2.184 111.934 114.554 -0.726 0.000 3.188 50 T HA 0.059 3.795 4.350 -1.022 0.000 0.250 50 T C 0.404 174.856 174.700 -0.412 0.000 1.077 50 T CA 0.132 61.825 62.100 -0.679 0.000 0.967 50 T CB -0.577 67.579 68.868 -1.186 0.000 1.006 50 T HN 0.371 nan 8.240 nan 0.000 0.552 51 T N 3.530 117.898 114.554 -0.311 0.000 2.946 51 T HA 0.060 3.796 4.350 -1.022 0.000 0.311 51 T C 0.198 174.801 174.700 -0.161 0.000 1.063 51 T CA 0.030 62.010 62.100 -0.200 0.000 1.139 51 T CB 0.189 68.966 68.868 -0.152 0.000 0.994 51 T HN 0.446 nan 8.240 nan 0.000 0.547 52 D N 0.840 121.169 120.400 -0.119 0.000 2.525 52 D HA 0.257 4.284 4.640 -1.022 0.000 0.235 52 D C 1.348 177.591 176.300 -0.095 0.000 1.137 52 D CA 1.711 55.656 54.000 -0.092 0.000 0.868 52 D CB -0.074 40.687 40.800 -0.065 0.000 1.180 52 D HN 0.766 nan 8.370 nan 0.000 0.465 53 G N 1.531 110.276 108.800 -0.091 0.000 2.195 53 G HA2 -0.299 3.048 3.960 -1.022 0.000 0.246 53 G HA3 -0.299 3.048 3.960 -1.022 0.000 0.246 53 G C 0.806 175.618 174.900 -0.146 0.000 0.984 53 G CA 0.352 45.395 45.100 -0.095 0.000 0.633 53 G HN 0.632 nan 8.290 nan 0.000 0.525 54 C N -1.134 118.048 119.300 -0.197 0.000 2.796 54 C HA 0.612 4.459 4.460 -1.022 0.000 0.071 54 C C 0.874 175.581 174.990 -0.470 0.000 2.282 54 C CA -0.134 58.660 59.018 -0.374 0.000 1.735 54 C CB -0.157 27.400 27.740 -0.305 0.000 2.728 54 C HN 0.449 nan 8.230 nan 0.000 0.361 55 H N 2.808 121.869 119.070 -0.015 0.000 2.483 55 H HA 0.151 4.093 4.556 -1.024 0.000 0.224 55 H C 0.444 175.768 175.328 -0.007 0.000 1.690 55 H CA 0.039 56.121 56.048 0.057 0.000 1.217 55 H CB -0.682 29.202 29.762 0.204 0.000 1.619 55 H HN 0.581 nan 8.280 nan 0.000 0.528 56 N N 0.901 119.598 118.700 -0.005 0.000 2.467 56 N HA -0.038 4.089 4.740 -1.022 0.000 0.184 56 N C 0.419 175.946 175.510 0.029 0.000 1.106 56 N CA 0.034 53.059 53.050 -0.043 0.000 0.892 56 N CB 0.624 39.067 38.487 -0.072 0.000 0.969 56 N HN 0.334 nan 8.380 nan 0.000 0.454 57 I N 1.704 122.332 120.570 0.098 0.000 2.352 57 I HA 0.080 3.637 4.170 -1.022 0.000 0.290 57 I C 0.967 177.195 176.117 0.183 0.000 1.036 57 I CA -0.361 61.007 61.300 0.115 0.000 1.336 57 I CB 1.220 39.284 38.000 0.106 0.000 1.407 57 I HN -0.052 nan 8.210 nan 0.000 0.497 58 L N 4.332 125.650 121.223 0.158 0.000 2.628 58 L HA 0.159 3.886 4.340 -1.022 0.000 0.229 58 L C 0.366 177.335 176.870 0.164 0.000 1.137 58 L CA 0.037 55.003 54.840 0.210 0.000 0.909 58 L CB -0.411 41.756 42.059 0.180 0.000 1.137 58 L HN 0.566 nan 8.230 nan 0.000 0.470 59 D N 1.558 122.024 120.400 0.110 0.000 2.295 59 D HA 0.006 4.033 4.640 -1.022 0.000 0.248 59 D C 1.299 177.603 176.300 0.005 0.000 1.154 59 D CA -0.148 53.877 54.000 0.042 0.000 0.857 59 D CB 1.234 42.048 40.800 0.023 0.000 1.117 59 D HN 0.050 nan 8.370 nan 0.000 0.468 60 K N 3.582 123.911 120.400 -0.119 0.000 2.209 60 K HA -0.165 3.542 4.320 -1.022 0.000 0.204 60 K C 1.290 177.697 176.600 -0.321 0.000 1.048 60 K CA 1.197 57.230 56.287 -0.423 0.000 0.940 60 K CB -0.086 31.897 32.500 -0.862 0.000 0.729 60 K HN 0.323 nan 8.250 nan 0.000 0.451 61 A N 1.518 124.231 122.820 -0.179 0.000 1.969 61 A HA -0.127 3.580 4.320 -1.022 0.000 0.218 61 A C 0.605 178.163 177.584 -0.043 0.000 1.169 61 A CA 1.023 52.994 52.037 -0.110 0.000 0.635 61 A CB -0.606 18.349 19.000 -0.076 0.000 0.810 61 A HN 0.606 nan 8.150 nan 0.000 0.445 62 D N 0.005 120.399 120.400 -0.009 0.000 2.487 62 D HA 0.084 4.111 4.640 -1.022 0.000 0.243 62 D C 0.616 176.945 176.300 0.050 0.000 1.154 62 D CA 0.465 54.482 54.000 0.029 0.000 0.876 62 D CB 0.532 41.365 40.800 0.055 0.000 1.161 62 D HN 0.083 nan 8.370 nan 0.000 0.478 63 K N 2.092 122.517 120.400 0.042 0.000 2.537 63 K HA 0.107 3.814 4.320 -1.022 0.000 0.206 63 K C 0.089 176.720 176.600 0.051 0.000 1.041 63 K CA -0.243 56.074 56.287 0.050 0.000 1.090 63 K CB 0.372 32.891 32.500 0.033 0.000 0.833 63 K HN 0.472 nan 8.250 nan 0.000 0.493 64 S N -0.926 114.810 115.700 0.060 0.000 2.681 64 S HA 0.140 3.996 4.470 -1.022 0.000 0.270 64 S C 1.356 176.007 174.600 0.086 0.000 1.209 64 S CA -0.700 57.535 58.200 0.059 0.000 0.988 64 S CB 1.633 64.865 63.200 0.053 0.000 1.006 64 S HN -0.072 nan 8.310 nan 0.000 0.558 65 V N 1.539 121.504 119.914 0.085 0.000 3.078 65 V HA -0.107 3.400 4.120 -1.022 0.000 0.265 65 V C 1.257 177.489 176.094 0.230 0.000 1.122 65 V CA 1.900 64.279 62.300 0.132 0.000 1.141 65 V CB -1.552 30.331 31.823 0.099 0.000 0.735 65 V HN 0.857 nan 8.190 nan 0.000 0.498 66 N N -0.389 118.407 118.700 0.160 0.000 2.398 66 N HA 0.042 4.169 4.740 -1.022 0.000 0.188 66 N C 0.568 176.226 175.510 0.246 0.000 1.122 66 N CA 0.269 53.423 53.050 0.173 0.000 0.866 66 N CB 0.204 38.730 38.487 0.064 0.000 0.970 66 N HN 0.286 nan 8.380 nan 0.000 0.462 67 S N 0.094 115.933 115.700 0.232 0.000 2.455 67 S HA -0.023 3.834 4.470 -1.022 0.000 0.278 67 S C 0.778 175.563 174.600 0.307 0.000 1.216 67 S CA -0.731 57.610 58.200 0.236 0.000 1.055 67 S CB 0.149 63.455 63.200 0.176 0.000 0.939 67 S HN 0.494 nan 8.310 nan 0.000 0.494 68 W N 5.686 127.068 121.300 0.137 0.000 2.388 68 W HA -0.221 3.763 4.660 -1.127 0.000 0.294 68 W C 1.261 177.842 176.519 0.103 0.000 1.212 68 W CA 0.960 58.357 57.345 0.087 0.000 1.271 68 W CB -0.331 29.190 29.460 0.101 0.000 1.126 68 W HN 0.988 nan 8.180 nan 0.000 0.535 69 Y N 2.105 122.414 120.300 0.014 0.000 2.207 69 Y HA -0.305 3.639 4.550 -1.011 0.000 0.287 69 Y C 2.731 178.621 175.900 -0.017 0.000 1.156 69 Y CA 3.002 61.072 58.100 -0.051 0.000 1.182 69 Y CB -0.621 37.842 38.460 0.006 0.000 0.979 69 Y HN -0.069 nan 8.280 nan 0.000 0.521 70 K N -0.090 120.387 120.400 0.128 0.000 2.062 70 K HA -0.102 3.604 4.320 -1.022 0.000 0.205 70 K C 1.846 178.365 176.600 -0.136 0.000 1.051 70 K CA 1.522 57.838 56.287 0.048 0.000 0.941 70 K CB -0.313 32.242 32.500 0.092 0.000 0.719 70 K HN 0.322 nan 8.250 nan 0.000 0.440 71 V N -1.287 118.500 119.914 -0.212 0.000 3.078 71 V HA -0.057 3.450 4.120 -1.022 0.000 0.265 71 V C 1.720 177.534 176.094 -0.466 0.000 1.122 71 V CA 0.951 63.054 62.300 -0.328 0.000 1.141 71 V CB 0.114 31.668 31.823 -0.447 0.000 0.735 71 V HN 0.077 nan 8.190 nan 0.000 0.498 72 V N 0.674 120.202 119.914 -0.642 0.000 2.492 72 V HA 0.029 3.535 4.120 -1.022 0.000 0.241 72 V C 2.311 177.948 176.094 -0.761 0.000 1.041 72 V CA 2.025 63.818 62.300 -0.845 0.000 1.057 72 V CB -0.559 30.520 31.823 -1.240 0.000 0.711 72 V HN 0.628 nan 8.190 nan 0.000 0.468 73 H N -1.372 117.381 119.070 -0.528 0.000 2.582 73 H HA 0.179 4.130 4.556 -1.009 0.000 0.269 73 H C 0.966 176.164 175.328 -0.217 0.000 0.962 73 H CA -0.089 55.717 56.048 -0.405 0.000 1.230 73 H CB 0.184 29.598 29.762 -0.581 0.000 1.445 73 H HN 0.272 nan 8.280 nan 0.000 0.528 74 D N 1.144 121.497 120.400 -0.079 0.000 2.531 74 D HA -0.041 3.986 4.640 -1.022 0.000 0.239 74 D C 1.138 177.409 176.300 -0.049 0.000 1.144 74 D CA 0.392 54.372 54.000 -0.033 0.000 0.869 74 D CB 0.937 41.709 40.800 -0.045 0.000 1.160 74 D HN 0.406 nan 8.370 nan 0.000 0.484 75 A N 4.619 127.429 122.820 -0.016 0.000 2.066 75 A HA -0.144 3.563 4.320 -1.022 0.000 0.218 75 A C 2.016 179.585 177.584 -0.024 0.000 1.157 75 A CA 1.219 53.245 52.037 -0.019 0.000 0.670 75 A CB -0.067 18.934 19.000 0.002 0.000 0.804 75 A HN 0.686 nan 8.150 nan 0.000 0.453 76 K N -1.177 119.209 120.400 -0.024 0.000 2.202 76 K HA 0.328 4.035 4.320 -1.022 0.000 0.201 76 K C 0.809 177.388 176.600 -0.035 0.000 1.051 76 K CA 0.958 57.232 56.287 -0.023 0.000 0.977 76 K CB -0.110 32.381 32.500 -0.015 0.000 0.792 76 K HN 0.824 nan 8.250 nan 0.000 0.469 77 G N -0.899 107.872 108.800 -0.049 0.000 2.699 77 G HA2 0.087 3.434 3.960 -1.022 0.000 0.686 77 G HA3 0.087 3.434 3.960 -1.022 0.000 0.686 77 G C -0.040 174.827 174.900 -0.054 0.000 1.301 77 G CA -0.555 44.507 45.100 -0.063 0.000 0.816 77 G HN 0.590 nan 8.290 nan 0.000 0.595 78 G N -1.085 107.676 108.800 -0.066 0.000 3.495 78 G HA2 0.769 4.116 3.960 -1.022 0.000 0.178 78 G HA3 0.769 4.116 3.960 -1.022 0.000 0.178 78 G C 1.522 176.383 174.900 -0.065 0.000 1.262 78 G CA 1.486 46.552 45.100 -0.057 0.000 1.096 78 G HN 2.067 nan 8.290 nan 0.000 0.727 79 A N -0.881 121.892 122.820 -0.080 0.000 1.972 79 A HA 0.269 3.976 4.320 -1.022 0.000 0.219 79 A C 1.244 178.762 177.584 -0.111 0.000 1.169 79 A CA 1.533 53.518 52.037 -0.087 0.000 0.635 79 A CB -0.211 18.727 19.000 -0.105 0.000 0.810 79 A HN 0.237 nan 8.150 nan 0.000 0.446 80 K N -1.169 119.140 120.400 -0.152 0.000 2.444 80 K HA 0.504 4.211 4.320 -1.022 0.000 0.252 80 K C -3.160 173.369 176.600 -0.119 0.000 0.993 80 K CA -2.437 53.765 56.287 -0.142 0.000 0.847 80 K CB 1.323 33.684 32.500 -0.231 0.000 1.340 80 K HN -0.042 nan 8.250 nan 0.000 0.446 81 P HA 0.133 nan 4.420 nan 0.000 0.277 81 P C -0.207 177.012 177.300 -0.135 0.000 1.240 81 P CA -0.180 62.866 63.100 -0.089 0.000 0.798 81 P CB 0.405 32.073 31.700 -0.052 0.000 0.979 82 T N -1.476 112.984 114.554 -0.156 0.000 2.849 82 T HA 0.171 3.907 4.350 -1.022 0.000 0.276 82 T C 1.377 175.916 174.700 -0.268 0.000 0.971 82 T CA -0.457 61.504 62.100 -0.232 0.000 0.949 82 T CB -0.270 68.452 68.868 -0.243 0.000 1.093 82 T HN 0.443 nan 8.240 nan 0.000 0.545 83 C N -0.341 118.730 119.300 -0.382 0.000 2.425 83 C HA 0.026 3.873 4.460 -1.022 0.000 0.277 83 C C 2.757 177.410 174.990 -0.562 0.000 1.280 83 C CA 0.060 58.781 59.018 -0.496 0.000 1.744 83 C CB -1.564 25.836 27.740 -0.566 0.000 1.989 83 C HN 0.771 nan 8.230 nan 0.000 0.491 84 I N 1.963 122.295 120.570 -0.397 0.000 2.333 84 I HA -0.143 3.414 4.170 -1.022 0.000 0.246 84 I C 2.743 178.792 176.117 -0.114 0.000 1.106 84 I CA 1.824 62.980 61.300 -0.240 0.000 1.411 84 I CB -0.441 37.453 38.000 -0.177 0.000 1.082 84 I HN 0.448 nan 8.210 nan 0.000 0.420 85 S N -0.010 115.621 115.700 -0.114 0.000 2.382 85 S HA -0.258 3.598 4.470 -1.022 0.000 0.228 85 S C 2.269 176.859 174.600 -0.017 0.000 1.027 85 S CA 1.302 59.470 58.200 -0.054 0.000 0.991 85 S CB -1.098 62.065 63.200 -0.062 0.000 0.823 85 S HN 0.604 nan 8.310 nan 0.000 0.469 86 C N 1.765 121.054 119.300 -0.018 0.000 2.466 86 C HA 0.061 3.908 4.460 -1.022 0.000 0.278 86 C C 2.550 177.627 174.990 0.145 0.000 1.288 86 C CA 0.984 60.035 59.018 0.055 0.000 1.722 86 C CB -1.760 26.024 27.740 0.074 0.000 2.017 86 C HN 0.723 nan 8.230 nan 0.000 0.488 87 H N 0.051 119.110 119.070 -0.019 0.000 2.387 87 H HA -0.159 3.784 4.556 -1.021 0.000 0.299 87 H C 2.315 177.630 175.328 -0.022 0.000 1.090 87 H CA 1.681 57.718 56.048 -0.020 0.000 1.332 87 H CB -0.015 29.730 29.762 -0.028 0.000 1.386 87 H HN 0.545 nan 8.280 nan 0.000 0.516 88 K N 0.724 121.191 120.400 0.112 0.000 2.097 88 K HA -0.135 3.571 4.320 -1.022 0.000 0.205 88 K C 1.393 178.011 176.600 0.030 0.000 1.050 88 K CA 1.556 57.874 56.287 0.051 0.000 0.938 88 K CB 0.228 32.746 32.500 0.030 0.000 0.718 88 K HN 0.173 nan 8.250 nan 0.000 0.442 89 D N 0.645 121.064 120.400 0.031 0.000 2.117 89 D HA -0.155 3.872 4.640 -1.022 0.000 0.197 89 D C 2.154 178.461 176.300 0.012 0.000 0.987 89 D CA 1.908 55.919 54.000 0.018 0.000 0.829 89 D CB -0.154 40.657 40.800 0.018 0.000 0.961 89 D HN 0.367 nan 8.370 nan 0.000 0.460 90 K N 0.864 121.273 120.400 0.015 0.000 2.155 90 K HA 0.170 3.877 4.320 -1.022 0.000 0.203 90 K C 2.090 178.674 176.600 -0.027 0.000 1.052 90 K CA 1.340 57.620 56.287 -0.012 0.000 0.948 90 K CB -0.743 31.738 32.500 -0.032 0.000 0.728 90 K HN 0.228 nan 8.250 nan 0.000 0.448 91 A N 0.028 122.836 122.820 -0.019 0.000 2.016 91 A HA 0.398 4.105 4.320 -1.022 0.000 0.217 91 A C 2.351 179.926 177.584 -0.015 0.000 1.162 91 A CA 1.462 53.484 52.037 -0.025 0.000 0.662 91 A CB -0.981 18.011 19.000 -0.013 0.000 0.812 91 A HN 1.460 nan 8.150 nan 0.000 0.450 92 G N -0.246 108.550 108.800 -0.007 0.000 2.672 92 G HA2 -0.384 2.963 3.960 -1.022 0.000 0.324 92 G HA3 -0.384 2.963 3.960 -1.022 0.000 0.324 92 G C 0.433 175.330 174.900 -0.005 0.000 1.286 92 G CA 0.711 45.808 45.100 -0.005 0.000 1.004 92 G HN 0.351 nan 8.290 nan 0.000 0.548 93 D N 1.336 121.733 120.400 -0.006 0.000 2.363 93 D HA 0.177 4.204 4.640 -1.022 0.000 0.214 93 D C 0.392 176.688 176.300 -0.007 0.000 1.093 93 D CA 0.183 54.180 54.000 -0.005 0.000 0.837 93 D CB 0.040 40.837 40.800 -0.004 0.000 0.948 93 D HN 0.335 nan 8.370 nan 0.000 0.507 94 D N 0.825 121.218 120.400 -0.011 0.000 2.344 94 D HA 0.052 4.079 4.640 -1.022 0.000 0.253 94 D C 1.335 177.628 176.300 -0.011 0.000 1.255 94 D CA 0.058 54.050 54.000 -0.013 0.000 0.894 94 D CB 0.887 41.675 40.800 -0.020 0.000 1.067 94 D HN 0.010 nan 8.370 nan 0.000 0.492 95 K N 3.044 123.439 120.400 -0.008 0.000 2.211 95 K HA -0.183 3.524 4.320 -1.022 0.000 0.204 95 K C 1.964 178.560 176.600 -0.006 0.000 1.047 95 K CA 2.120 58.404 56.287 -0.004 0.000 0.935 95 K CB -1.133 31.366 32.500 -0.002 0.000 0.728 95 K HN 0.649 nan 8.250 nan 0.000 0.452 96 E N 0.385 120.579 120.200 -0.010 0.000 2.072 96 E HA 0.080 3.817 4.350 -1.022 0.000 0.190 96 E C 2.080 178.668 176.600 -0.020 0.000 0.982 96 E CA 1.213 57.605 56.400 -0.013 0.000 0.803 96 E CB -0.517 29.174 29.700 -0.015 0.000 0.755 96 E HN 0.346 nan 8.360 nan 0.000 0.453 97 L N 0.547 121.754 121.223 -0.027 0.000 2.083 97 L HA -0.015 3.712 4.340 -1.022 0.000 0.209 97 L C 2.471 179.321 176.870 -0.034 0.000 1.083 97 L CA 2.266 57.081 54.840 -0.042 0.000 0.752 97 L CB -0.317 41.713 42.059 -0.048 0.000 0.899 97 L HN 0.323 nan 8.230 nan 0.000 0.433 98 K N -0.811 119.579 120.400 -0.017 0.000 2.057 98 K HA -0.213 3.494 4.320 -1.022 0.000 0.207 98 K C 2.160 178.765 176.600 0.009 0.000 1.049 98 K CA 1.528 57.815 56.287 -0.001 0.000 0.931 98 K CB 0.027 32.529 32.500 0.004 0.000 0.714 98 K HN 0.215 nan 8.250 nan 0.000 0.440 99 K N 0.487 120.890 120.400 0.005 0.000 2.057 99 K HA -0.155 3.552 4.320 -1.022 0.000 0.206 99 K C 2.140 178.748 176.600 0.013 0.000 1.050 99 K CA 1.334 57.629 56.287 0.014 0.000 0.935 99 K CB -0.026 32.480 32.500 0.010 0.000 0.715 99 K HN 0.054 nan 8.250 nan 0.000 0.439 100 K N 1.041 121.438 120.400 -0.005 0.000 2.097 100 K HA -0.106 3.601 4.320 -1.022 0.000 0.205 100 K C 1.785 178.376 176.600 -0.014 0.000 1.050 100 K CA 1.126 57.405 56.287 -0.014 0.000 0.938 100 K CB 0.123 32.600 32.500 -0.039 0.000 0.718 100 K HN 0.108 nan 8.250 nan 0.000 0.442 101 L N 0.089 121.299 121.223 -0.022 0.000 2.416 101 L HA 0.030 3.756 4.340 -1.022 0.000 0.216 101 L C 1.827 178.791 176.870 0.155 0.000 1.098 101 L CA 1.118 55.956 54.840 -0.002 0.000 0.840 101 L CB 0.294 42.248 42.059 -0.175 0.000 0.981 101 L HN 0.356 nan 8.230 nan 0.000 0.462 102 T N -4.551 110.054 114.554 0.085 0.000 3.016 102 T HA 0.194 3.931 4.350 -1.022 0.000 0.271 102 T C 0.967 175.708 174.700 0.069 0.000 0.968 102 T CA 0.116 62.265 62.100 0.081 0.000 0.891 102 T CB 0.193 69.099 68.868 0.063 0.000 1.149 102 T HN 0.092 nan 8.240 nan 0.000 0.524 103 G N 0.232 109.071 108.800 0.065 0.000 2.491 103 G HA2 0.313 3.660 3.960 -1.022 0.000 0.238 103 G HA3 0.313 3.660 3.960 -1.022 0.000 0.238 103 G C 0.945 175.914 174.900 0.114 0.000 1.277 103 G CA -0.148 44.996 45.100 0.073 0.000 0.851 103 G HN 0.462 nan 8.290 nan 0.000 0.573 104 C N 0.115 119.488 119.300 0.121 0.000 2.495 104 C HA 0.300 4.147 4.460 -1.022 0.000 0.275 104 C C 1.104 176.199 174.990 0.175 0.000 1.392 104 C CA 0.218 59.343 59.018 0.178 0.000 1.766 104 C CB -1.033 26.776 27.740 0.114 0.000 1.933 104 C HN 0.709 nan 8.230 nan 0.000 0.519 105 K N -0.532 119.938 120.400 0.116 0.000 2.464 105 K HA 0.501 4.208 4.320 -1.022 0.000 0.253 105 K C 0.421 177.070 176.600 0.081 0.000 0.933 105 K CA 0.220 56.566 56.287 0.098 0.000 0.801 105 K CB 1.304 33.837 32.500 0.054 0.000 1.271 105 K HN 0.203 nan 8.250 nan 0.000 0.430 106 G N 1.678 110.527 108.800 0.081 0.000 2.143 106 G HA2 -0.289 3.058 3.960 -1.022 0.000 0.248 106 G HA3 -0.289 3.058 3.960 -1.022 0.000 0.248 106 G C -0.131 174.800 174.900 0.052 0.000 0.991 106 G CA 0.608 45.742 45.100 0.056 0.000 0.689 106 G HN 0.904 nan 8.290 nan 0.000 0.522 107 S N -1.327 114.414 115.700 0.070 0.000 2.745 107 S HA 0.842 4.699 4.470 -1.022 0.000 0.292 107 S C 1.655 176.274 174.600 0.031 0.000 1.127 107 S CA 0.271 58.498 58.200 0.045 0.000 1.007 107 S CB 1.752 64.984 63.200 0.053 0.000 1.165 107 S HN 1.514 nan 8.310 nan 0.000 0.544 108 A N -0.532 122.294 122.820 0.010 0.000 2.015 108 A HA 0.034 3.741 4.320 -1.022 0.000 0.219 108 A C 2.034 179.614 177.584 -0.007 0.000 1.163 108 A CA 1.201 53.239 52.037 0.002 0.000 0.646 108 A CB -1.492 17.501 19.000 -0.013 0.000 0.806 108 A HN 0.858 nan 8.150 nan 0.000 0.448 109 C N -1.312 117.958 119.300 -0.052 0.000 2.505 109 C HA 0.103 3.950 4.460 -1.022 0.000 0.279 109 C C 0.833 175.696 174.990 -0.211 0.000 1.316 109 C CA 0.100 59.006 59.018 -0.186 0.000 1.720 109 C CB -0.890 26.621 27.740 -0.383 0.000 2.050 109 C HN 0.609 nan 8.230 nan 0.000 0.493 110 H N 0.462 119.567 119.070 0.057 0.000 2.418 110 H HA 0.319 4.266 4.556 -1.016 0.000 0.238 110 H C -2.414 172.940 175.328 0.043 0.000 1.403 110 H CA -2.107 53.974 56.048 0.055 0.000 1.419 110 H CB -0.222 29.578 29.762 0.064 0.000 1.463 110 H HN 0.377 nan 8.280 nan 0.000 0.515 111 P HA 0.000 nan 4.420 nan 0.000 0.216 111 P CA 0.000 63.150 63.100 0.084 0.000 0.800 111 P CB 0.000 31.735 31.700 0.059 0.000 0.726