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 2wdt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.223 176.300 -0.128 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.000 1 M CB 0.000 32.555 32.600 -0.076 0.000 0.000 2 Q N 3.868 123.568 119.800 -0.167 0.000 2.307 2 Q HA 0.766 5.110 4.340 0.006 0.000 0.262 2 Q C -1.222 174.529 176.000 -0.414 0.000 0.961 2 Q CA -0.700 54.928 55.803 -0.292 0.000 0.882 2 Q CB 1.852 30.413 28.738 -0.295 0.000 1.264 2 Q HN 0.665 nan 8.270 nan 0.000 0.446 3 I N -1.121 119.156 120.570 -0.488 0.000 3.002 3 I HA 0.651 4.824 4.170 0.006 0.000 0.310 3 I C -1.288 174.426 176.117 -0.671 0.000 1.087 3 I CA -1.102 59.898 61.300 -0.500 0.000 1.017 3 I CB 1.712 39.562 38.000 -0.249 0.000 1.226 3 I HN 0.297 nan 8.210 nan 0.000 0.443 4 F N 2.657 122.576 119.950 -0.052 0.000 2.508 4 F HA 0.695 5.221 4.527 -0.001 0.000 0.325 4 F C -0.280 175.474 175.800 -0.077 0.000 1.090 4 F CA -1.002 56.966 58.000 -0.054 0.000 0.945 4 F CB 2.120 41.093 39.000 -0.046 0.000 1.156 4 F HN 0.111 nan 8.300 nan 0.000 0.463 5 V N 2.979 122.954 119.914 0.101 0.000 2.376 5 V HA 0.361 4.485 4.120 0.006 0.000 0.287 5 V C -0.299 175.795 176.094 -0.000 0.000 1.015 5 V CA -1.191 61.115 62.300 0.011 0.000 0.834 5 V CB 1.359 33.182 31.823 0.000 0.000 1.001 5 V HN 0.644 nan 8.190 nan 0.000 0.428 6 K N 2.703 123.051 120.400 -0.087 0.000 2.143 6 K HA 0.635 4.958 4.320 0.006 0.000 0.272 6 K C 0.391 177.014 176.600 0.038 0.000 1.001 6 K CA -0.345 55.914 56.287 -0.046 0.000 0.915 6 K CB 1.670 34.099 32.500 -0.119 0.000 1.047 6 K HN 0.873 nan 8.250 nan 0.000 0.458 7 T N -1.050 113.539 114.554 0.059 0.000 2.949 7 T HA 0.238 4.592 4.350 0.006 0.000 0.287 7 T C 1.229 175.974 174.700 0.076 0.000 1.034 7 T CA -0.987 61.154 62.100 0.067 0.000 1.018 7 T CB 0.765 69.658 68.868 0.041 0.000 1.135 7 T HN 0.495 nan 8.240 nan 0.000 0.532 8 L N 0.957 122.216 121.223 0.060 0.000 2.081 8 L HA -0.136 4.208 4.340 0.006 0.000 0.212 8 L C 2.900 179.790 176.870 0.034 0.000 1.080 8 L CA 2.545 57.411 54.840 0.044 0.000 0.754 8 L CB -0.818 41.258 42.059 0.028 0.000 0.893 8 L HN 1.096 nan 8.230 nan 0.000 0.433 9 T N -4.129 110.442 114.554 0.030 0.000 2.915 9 T HA 0.020 4.374 4.350 0.006 0.000 0.269 9 T C 1.423 176.136 174.700 0.022 0.000 1.071 9 T CA 1.069 63.182 62.100 0.022 0.000 1.132 9 T CB 0.163 69.042 68.868 0.018 0.000 0.878 9 T HN 0.574 nan 8.240 nan 0.000 0.479 10 G N 1.021 109.839 108.800 0.030 0.000 2.231 10 G HA2 -0.205 3.759 3.960 0.006 0.000 0.206 10 G HA3 -0.205 3.759 3.960 0.006 0.000 0.206 10 G C 0.029 174.940 174.900 0.019 0.000 0.996 10 G CA 0.045 45.161 45.100 0.027 0.000 0.645 10 G HN 0.855 nan 8.290 nan 0.000 0.498 11 K N 1.208 121.620 120.400 0.020 0.000 2.469 11 K HA 0.421 4.745 4.320 0.006 0.000 0.274 11 K C -0.465 176.148 176.600 0.021 0.000 0.983 11 K CA 0.822 57.120 56.287 0.018 0.000 0.974 11 K CB 0.248 32.759 32.500 0.020 0.000 0.913 11 K HN 0.036 nan 8.250 nan 0.000 0.493 12 T N 4.838 119.407 114.554 0.023 0.000 2.779 12 T HA 0.410 4.764 4.350 0.006 0.000 0.280 12 T C -0.359 174.387 174.700 0.076 0.000 0.987 12 T CA -0.604 61.523 62.100 0.046 0.000 0.966 12 T CB 0.380 69.262 68.868 0.022 0.000 0.933 12 T HN 0.434 nan 8.240 nan 0.000 0.442 13 I N 3.090 123.710 120.570 0.083 0.000 2.359 13 I HA 0.327 4.500 4.170 0.006 0.000 0.294 13 I C 0.529 176.705 176.117 0.099 0.000 0.987 13 I CA -0.570 60.771 61.300 0.069 0.000 1.225 13 I CB 1.606 39.625 38.000 0.032 0.000 1.366 13 I HN 0.469 nan 8.210 nan 0.000 0.466 14 T N 7.082 121.682 114.554 0.077 0.000 2.829 14 T HA 0.655 5.009 4.350 0.006 0.000 0.282 14 T C -0.204 174.446 174.700 -0.084 0.000 0.990 14 T CA -0.487 61.607 62.100 -0.011 0.000 1.028 14 T CB 1.067 69.957 68.868 0.036 0.000 0.951 14 T HN 0.283 nan 8.240 nan 0.000 0.460 15 L N 1.928 123.051 121.223 -0.167 0.000 2.354 15 L HA 0.548 4.892 4.340 0.006 0.000 0.264 15 L C 0.062 176.839 176.870 -0.156 0.000 1.008 15 L CA -1.022 53.741 54.840 -0.129 0.000 0.819 15 L CB 2.073 44.068 42.059 -0.107 0.000 1.339 15 L HN 0.434 nan 8.230 nan 0.000 0.420 16 E N 2.436 122.571 120.200 -0.107 0.000 2.092 16 E HA 0.465 4.818 4.350 0.006 0.000 0.271 16 E C -1.230 175.320 176.600 -0.083 0.000 0.919 16 E CA -0.182 56.159 56.400 -0.098 0.000 0.760 16 E CB 1.982 31.640 29.700 -0.070 0.000 1.106 16 E HN 0.400 nan 8.360 nan 0.000 0.408 17 V N 0.485 120.345 119.914 -0.091 0.000 3.102 17 V HA 0.607 4.730 4.120 0.006 0.000 0.312 17 V C -0.337 175.717 176.094 -0.066 0.000 1.135 17 V CA -0.973 61.281 62.300 -0.076 0.000 1.022 17 V CB 2.556 34.325 31.823 -0.089 0.000 1.056 17 V HN 0.311 nan 8.190 nan 0.000 0.436 18 E N 2.468 122.637 120.200 -0.052 0.000 2.202 18 E HA 0.459 4.812 4.350 0.006 0.000 0.272 18 E C -2.072 174.502 176.600 -0.044 0.000 0.951 18 E CA -2.271 54.103 56.400 -0.044 0.000 0.813 18 E CB 2.041 31.721 29.700 -0.033 0.000 1.151 18 E HN 0.570 nan 8.360 nan 0.000 0.398 19 P HA -0.187 nan 4.420 nan 0.000 0.218 19 P C 1.056 178.340 177.300 -0.027 0.000 1.146 19 P CA 1.390 64.467 63.100 -0.038 0.000 0.813 19 P CB 0.223 31.904 31.700 -0.031 0.000 0.778 20 S N -2.009 113.677 115.700 -0.024 0.000 2.489 20 S HA -0.044 4.429 4.470 0.006 0.000 0.228 20 S C 0.713 175.304 174.600 -0.015 0.000 0.995 20 S CA 0.053 58.242 58.200 -0.018 0.000 0.934 20 S CB -1.011 62.178 63.200 -0.017 0.000 0.771 20 S HN 0.052 nan 8.310 nan 0.000 0.522 21 D N 3.691 124.079 120.400 -0.019 0.000 2.488 21 D HA 0.172 4.815 4.640 0.006 0.000 0.238 21 D C 0.814 177.112 176.300 -0.004 0.000 1.138 21 D CA 0.645 54.635 54.000 -0.016 0.000 0.873 21 D CB 0.904 41.688 40.800 -0.027 0.000 1.183 21 D HN 0.516 nan 8.370 nan 0.000 0.458 22 T N -0.778 113.777 114.554 0.003 0.000 2.788 22 T HA 0.143 4.496 4.350 0.006 0.000 0.287 22 T C 1.676 176.388 174.700 0.020 0.000 1.007 22 T CA -0.866 61.246 62.100 0.019 0.000 1.005 22 T CB 0.720 69.598 68.868 0.017 0.000 1.012 22 T HN 0.096 nan 8.240 nan 0.000 0.530 23 I N 0.721 121.316 120.570 0.042 0.000 2.315 23 I HA -0.059 4.114 4.170 0.006 0.000 0.248 23 I C 2.475 178.600 176.117 0.013 0.000 1.117 23 I CA 1.042 62.359 61.300 0.028 0.000 1.404 23 I CB -1.704 36.325 38.000 0.050 0.000 1.071 23 I HN 0.801 nan 8.210 nan 0.000 0.419 24 E N 1.461 121.671 120.200 0.017 0.000 2.049 24 E HA -0.271 4.083 4.350 0.006 0.000 0.198 24 E C 1.746 178.347 176.600 0.002 0.000 1.007 24 E CA 1.902 58.307 56.400 0.010 0.000 0.809 24 E CB -0.287 29.420 29.700 0.011 0.000 0.749 24 E HN 0.632 nan 8.360 nan 0.000 0.450 25 N N 0.451 119.151 118.700 -0.001 0.000 2.396 25 N HA -0.106 4.638 4.740 0.006 0.000 0.180 25 N C 1.651 177.152 175.510 -0.014 0.000 1.028 25 N CA 0.793 53.839 53.050 -0.008 0.000 0.893 25 N CB -0.552 37.929 38.487 -0.009 0.000 0.967 25 N HN 0.021 nan 8.380 nan 0.000 0.440 26 V N 0.828 120.732 119.914 -0.017 0.000 2.427 26 V HA -0.159 3.964 4.120 0.006 0.000 0.248 26 V C 2.308 178.390 176.094 -0.020 0.000 1.051 26 V CA 1.592 63.876 62.300 -0.026 0.000 1.048 26 V CB -0.538 31.265 31.823 -0.035 0.000 0.666 26 V HN 0.307 nan 8.190 nan 0.000 0.456 27 K N 0.249 120.641 120.400 -0.012 0.000 2.097 27 K HA -0.093 4.230 4.320 0.006 0.000 0.205 27 K C 2.319 178.915 176.600 -0.006 0.000 1.050 27 K CA 1.367 57.650 56.287 -0.007 0.000 0.938 27 K CB -0.393 32.107 32.500 -0.001 0.000 0.718 27 K HN 0.468 nan 8.250 nan 0.000 0.442 28 A N 1.881 124.697 122.820 -0.007 0.000 1.933 28 A HA -0.211 4.113 4.320 0.006 0.000 0.218 28 A C 1.846 179.424 177.584 -0.010 0.000 1.175 28 A CA 1.591 53.624 52.037 -0.007 0.000 0.628 28 A CB -0.284 18.712 19.000 -0.007 0.000 0.814 28 A HN 0.202 nan 8.150 nan 0.000 0.444 29 K N -0.541 119.851 120.400 -0.015 0.000 2.148 29 K HA 0.028 4.352 4.320 0.006 0.000 0.204 29 K C 1.644 178.235 176.600 -0.016 0.000 1.050 29 K CA 1.288 57.564 56.287 -0.018 0.000 0.942 29 K CB -0.270 32.214 32.500 -0.028 0.000 0.724 29 K HN 0.549 nan 8.250 nan 0.000 0.446 30 I N 0.879 121.441 120.570 -0.013 0.000 2.286 30 I HA -0.257 3.916 4.170 0.006 0.000 0.245 30 I C 2.752 178.867 176.117 -0.004 0.000 1.104 30 I CA 1.043 62.338 61.300 -0.008 0.000 1.397 30 I CB -0.150 37.846 38.000 -0.006 0.000 1.072 30 I HN 0.239 nan 8.210 nan 0.000 0.417 31 Q N 1.038 120.836 119.800 -0.003 0.000 2.050 31 Q HA -0.266 4.077 4.340 0.006 0.000 0.202 31 Q C 1.724 177.723 176.000 -0.002 0.000 0.980 31 Q CA 2.008 57.810 55.803 -0.002 0.000 0.840 31 Q CB 0.026 28.763 28.738 -0.001 0.000 0.898 31 Q HN 0.401 nan 8.270 nan 0.000 0.424 32 D N 0.182 120.579 120.400 -0.005 0.000 2.158 32 D HA -0.181 4.463 4.640 0.006 0.000 0.197 32 D C 1.633 177.930 176.300 -0.004 0.000 0.995 32 D CA 1.387 55.384 54.000 -0.005 0.000 0.846 32 D CB 0.006 40.801 40.800 -0.008 0.000 0.941 32 D HN 0.244 nan 8.370 nan 0.000 0.456 33 K N -0.272 120.125 120.400 -0.004 0.000 2.078 33 K HA 0.002 4.326 4.320 0.006 0.000 0.203 33 K C 1.508 178.108 176.600 0.001 0.000 1.043 33 K CA 0.655 56.941 56.287 -0.002 0.000 0.960 33 K CB 0.491 32.989 32.500 -0.003 0.000 0.761 33 K HN -0.120 nan 8.250 nan 0.000 0.448 34 E N -0.976 119.226 120.200 0.002 0.000 2.489 34 E HA 0.105 4.459 4.350 0.006 0.000 0.204 34 E C 0.526 177.129 176.600 0.004 0.000 1.006 34 E CA 0.620 57.022 56.400 0.005 0.000 0.936 34 E CB 1.385 31.089 29.700 0.007 0.000 1.002 34 E HN 0.511 nan 8.360 nan 0.000 0.488 35 G N 2.181 110.983 108.800 0.003 0.000 2.147 35 G HA2 -0.224 3.739 3.960 0.006 0.000 0.244 35 G HA3 -0.224 3.739 3.960 0.006 0.000 0.244 35 G C 0.151 175.053 174.900 0.003 0.000 1.005 35 G CA 0.059 45.161 45.100 0.003 0.000 0.713 35 G HN 0.139 nan 8.290 nan 0.000 0.515 36 I N 0.910 121.482 120.570 0.004 0.000 2.312 36 I HA 0.302 4.476 4.170 0.006 0.000 0.291 36 I C -1.944 174.176 176.117 0.004 0.000 1.031 36 I CA -3.482 57.821 61.300 0.005 0.000 1.293 36 I CB 0.484 38.488 38.000 0.007 0.000 1.403 36 I HN -0.157 nan 8.210 nan 0.000 0.484 37 P HA 0.114 nan 4.420 nan 0.000 0.265 37 P C -1.918 175.385 177.300 0.005 0.000 1.193 37 P CA -0.893 62.209 63.100 0.004 0.000 0.765 37 P CB 0.099 31.802 31.700 0.004 0.000 0.823 38 P HA -0.230 nan 4.420 nan 0.000 0.216 38 P C 0.899 178.203 177.300 0.007 0.000 1.150 38 P CA 1.634 64.737 63.100 0.005 0.000 0.843 38 P CB -0.229 31.473 31.700 0.004 0.000 0.787 39 D N -0.802 119.602 120.400 0.007 0.000 2.310 39 D HA -0.179 4.465 4.640 0.006 0.000 0.212 39 D C 1.599 177.903 176.300 0.008 0.000 0.965 39 D CA 1.077 55.081 54.000 0.008 0.000 0.879 39 D CB -1.213 39.591 40.800 0.007 0.000 0.921 39 D HN 0.278 nan 8.370 nan 0.000 0.510 40 Q N -0.465 119.339 119.800 0.008 0.000 2.432 40 Q HA 0.063 4.407 4.340 0.006 0.000 0.205 40 Q C 0.278 176.284 176.000 0.010 0.000 0.945 40 Q CA 0.334 56.142 55.803 0.008 0.000 0.924 40 Q CB 0.195 28.938 28.738 0.008 0.000 1.016 40 Q HN 0.468 nan 8.270 nan 0.000 0.503 41 Q N 0.865 120.671 119.800 0.010 0.000 2.241 41 Q HA 0.349 4.692 4.340 0.006 0.000 0.254 41 Q C -0.573 175.434 176.000 0.012 0.000 0.917 41 Q CA -0.329 55.480 55.803 0.011 0.000 0.919 41 Q CB 1.182 29.925 28.738 0.009 0.000 1.237 41 Q HN -0.099 nan 8.270 nan 0.000 0.434 42 R N 2.478 122.987 120.500 0.015 0.000 2.513 42 R HA 0.506 4.850 4.340 0.006 0.000 0.301 42 R C -1.095 175.216 176.300 0.020 0.000 0.968 42 R CA -0.585 55.525 56.100 0.015 0.000 0.872 42 R CB 1.162 31.472 30.300 0.016 0.000 1.177 42 R HN 0.582 nan 8.270 nan 0.000 0.444 43 L N 4.142 125.371 121.223 0.009 0.000 2.317 43 L HA 0.587 4.931 4.340 0.006 0.000 0.281 43 L C -0.317 176.558 176.870 0.009 0.000 1.024 43 L CA -0.888 53.959 54.840 0.011 0.000 0.810 43 L CB 1.455 43.505 42.059 -0.015 0.000 1.240 43 L HN 0.401 nan 8.230 nan 0.000 0.427 44 I N 3.081 123.688 120.570 0.061 0.000 2.465 44 I HA 0.418 4.592 4.170 0.006 0.000 0.291 44 I C -0.954 175.262 176.117 0.166 0.000 1.014 44 I CA -0.206 61.138 61.300 0.073 0.000 1.093 44 I CB 1.942 39.989 38.000 0.079 0.000 1.267 44 I HN 0.269 nan 8.210 nan 0.000 0.431 45 F N 6.177 126.084 119.950 -0.072 0.000 2.539 45 F HA 0.690 5.220 4.527 0.005 0.000 0.318 45 F C 0.512 176.306 175.800 -0.009 0.000 1.135 45 F CA -0.809 57.167 58.000 -0.040 0.000 0.915 45 F CB 1.682 40.616 39.000 -0.109 0.000 1.176 45 F HN 0.696 nan 8.300 nan 0.000 0.440 46 A N 3.966 126.396 122.820 -0.649 0.000 2.739 46 A HA 0.143 4.467 4.320 0.006 0.000 0.296 46 A C 1.653 179.108 177.584 -0.214 0.000 1.488 46 A CA 1.413 53.136 52.037 -0.523 0.000 0.746 46 A CB -2.183 16.408 19.000 -0.682 0.000 1.047 46 A HN 2.713 nan 8.150 nan 0.000 0.477 47 G N -1.742 106.983 108.800 -0.125 0.000 2.196 47 G HA2 -0.341 3.622 3.960 0.006 0.000 0.268 47 G HA3 -0.341 3.622 3.960 0.006 0.000 0.268 47 G C 0.191 175.065 174.900 -0.042 0.000 0.975 47 G CA 1.427 46.482 45.100 -0.075 0.000 0.648 47 G HN 1.159 nan 8.290 nan 0.000 0.538 48 K N 0.160 120.540 120.400 -0.034 0.000 2.164 48 K HA 0.418 4.741 4.320 0.006 0.000 0.258 48 K C 0.126 176.714 176.600 -0.019 0.000 0.951 48 K CA -0.605 55.680 56.287 -0.003 0.000 0.844 48 K CB 1.468 33.991 32.500 0.040 0.000 1.099 48 K HN 0.241 nan 8.250 nan 0.000 0.435 49 Q N 3.304 123.101 119.800 -0.005 0.000 2.288 49 Q HA 0.202 4.546 4.340 0.006 0.000 0.258 49 Q C -0.833 175.140 176.000 -0.044 0.000 0.957 49 Q CA -0.361 55.432 55.803 -0.017 0.000 0.919 49 Q CB 0.617 29.359 28.738 0.006 0.000 1.185 49 Q HN 0.443 nan 8.270 nan 0.000 0.408 50 L N 3.900 125.052 121.223 -0.119 0.000 2.331 50 L HA 0.255 4.599 4.340 0.006 0.000 0.278 50 L C 0.082 176.964 176.870 0.021 0.000 1.106 50 L CA -0.201 54.511 54.840 -0.215 0.000 0.824 50 L CB 0.778 42.618 42.059 -0.366 0.000 1.142 50 L HN 0.583 nan 8.230 nan 0.000 0.443 51 E N 1.530 121.841 120.200 0.184 0.000 2.301 51 E HA 0.038 4.391 4.350 0.006 0.000 0.275 51 E C -0.195 176.483 176.600 0.129 0.000 1.030 51 E CA -0.592 55.897 56.400 0.148 0.000 0.852 51 E CB 1.291 31.087 29.700 0.161 0.000 1.060 51 E HN 0.474 nan 8.360 nan 0.000 0.401 52 D N 2.022 122.467 120.400 0.076 0.000 2.178 52 D HA -0.079 4.565 4.640 0.006 0.000 0.201 52 D C 1.705 178.038 176.300 0.055 0.000 0.980 52 D CA 1.028 55.062 54.000 0.055 0.000 0.842 52 D CB -0.052 40.769 40.800 0.035 0.000 0.948 52 D HN 0.652 nan 8.370 nan 0.000 0.472 53 G N -0.414 108.419 108.800 0.055 0.000 2.985 53 G HA2 -0.028 3.935 3.960 0.006 0.000 0.209 53 G HA3 -0.028 3.935 3.960 0.006 0.000 0.209 53 G C 0.612 175.534 174.900 0.037 0.000 1.165 53 G CA -0.226 44.897 45.100 0.038 0.000 0.776 53 G HN 0.109 nan 8.290 nan 0.000 0.541 54 R N 0.248 120.791 120.500 0.071 0.000 2.596 54 R HA 0.501 4.844 4.340 0.006 0.000 0.267 54 R C 0.110 176.456 176.300 0.078 0.000 1.026 54 R CA -0.304 55.824 56.100 0.047 0.000 1.087 54 R CB 0.626 30.939 30.300 0.022 0.000 1.132 54 R HN 0.164 nan 8.270 nan 0.000 0.531 55 T N -2.145 112.429 114.554 0.033 0.000 2.944 55 T HA 0.276 4.630 4.350 0.006 0.000 0.284 55 T C 1.616 176.370 174.700 0.090 0.000 1.010 55 T CA -0.920 61.206 62.100 0.042 0.000 1.025 55 T CB 0.808 69.677 68.868 0.001 0.000 1.079 55 T HN 0.470 nan 8.240 nan 0.000 0.516 56 L N 1.071 122.326 121.223 0.054 0.000 2.081 56 L HA -0.117 4.227 4.340 0.006 0.000 0.212 56 L C 3.122 180.008 176.870 0.025 0.000 1.080 56 L CA 1.682 56.541 54.840 0.033 0.000 0.754 56 L CB -0.879 41.151 42.059 -0.048 0.000 0.893 56 L HN 0.907 nan 8.230 nan 0.000 0.433 57 S N -0.062 115.639 115.700 0.001 0.000 2.370 57 S HA -0.218 4.256 4.470 0.006 0.000 0.226 57 S C 1.615 176.203 174.600 -0.020 0.000 1.033 57 S CA 1.694 59.888 58.200 -0.011 0.000 1.011 57 S CB -0.249 62.940 63.200 -0.019 0.000 0.852 57 S HN 0.415 nan 8.310 nan 0.000 0.457 58 D N -0.026 120.338 120.400 -0.061 0.000 2.190 58 D HA -0.110 4.534 4.640 0.006 0.000 0.200 58 D C 0.945 177.103 176.300 -0.237 0.000 0.992 58 D CA 1.271 55.161 54.000 -0.184 0.000 0.854 58 D CB -0.319 40.293 40.800 -0.313 0.000 0.936 58 D HN 0.618 nan 8.370 nan 0.000 0.462 59 Y N -0.513 119.798 120.300 0.019 0.000 2.457 59 Y HA 0.118 4.672 4.550 0.007 0.000 0.263 59 Y C 0.592 176.546 175.900 0.091 0.000 1.164 59 Y CA -0.304 57.840 58.100 0.074 0.000 1.274 59 Y CB -0.054 38.461 38.460 0.091 0.000 1.097 59 Y HN -0.177 nan 8.280 nan 0.000 0.523 60 N N 0.804 119.585 118.700 0.136 0.000 2.758 60 N HA -0.225 4.519 4.740 0.006 0.000 0.248 60 N C -1.011 174.529 175.510 0.050 0.000 1.076 60 N CA 0.272 53.386 53.050 0.106 0.000 0.696 60 N CB -1.476 37.104 38.487 0.154 0.000 0.979 60 N HN 0.373 nan 8.380 nan 0.000 0.550 61 I N 1.294 121.790 120.570 -0.123 0.000 2.308 61 I HA 0.079 4.253 4.170 0.006 0.000 0.293 61 I C 1.088 177.092 176.117 -0.188 0.000 1.078 61 I CA -0.071 60.990 61.300 -0.398 0.000 1.292 61 I CB 0.599 38.258 38.000 -0.568 0.000 1.423 61 I HN 0.237 nan 8.210 nan 0.000 0.493 62 Q N 5.329 125.061 119.800 -0.112 0.000 2.293 62 Q HA 0.364 4.708 4.340 0.006 0.000 0.216 62 Q C -0.220 175.749 176.000 -0.052 0.000 1.003 62 Q CA -1.138 54.637 55.803 -0.046 0.000 0.995 62 Q CB 1.131 29.875 28.738 0.012 0.000 1.172 62 Q HN 0.477 nan 8.270 nan 0.000 0.518 63 K N 0.494 120.876 120.400 -0.030 0.000 2.485 63 K HA -0.063 4.261 4.320 0.006 0.000 0.277 63 K C -0.441 176.167 176.600 0.013 0.000 0.990 63 K CA 0.193 56.460 56.287 -0.033 0.000 0.994 63 K CB 0.371 32.861 32.500 -0.017 0.000 0.906 63 K HN 0.569 nan 8.250 nan 0.000 0.488 64 E N -0.475 119.726 120.200 0.001 0.000 3.065 64 E HA -0.213 4.140 4.350 0.006 0.000 0.277 64 E C -0.831 175.922 176.600 0.256 0.000 1.008 64 E CA 0.735 57.247 56.400 0.187 0.000 0.864 64 E CB -1.185 28.673 29.700 0.263 0.000 1.439 64 E HN 0.711 nan 8.360 nan 0.000 0.445 65 S N 0.424 116.188 115.700 0.106 0.000 2.576 65 S HA 0.213 4.686 4.470 0.006 0.000 0.276 65 S C 0.271 174.990 174.600 0.198 0.000 1.339 65 S CA 0.035 58.317 58.200 0.138 0.000 1.039 65 S CB 1.322 64.489 63.200 -0.055 0.000 0.902 65 S HN 0.130 nan 8.310 nan 0.000 0.516 66 T N 3.930 118.630 114.554 0.244 0.000 2.772 66 T HA 0.463 4.816 4.350 0.006 0.000 0.288 66 T C -0.575 174.203 174.700 0.130 0.000 0.994 66 T CA -0.540 61.656 62.100 0.160 0.000 0.951 66 T CB 0.374 69.285 68.868 0.071 0.000 0.933 66 T HN 0.154 nan 8.240 nan 0.000 0.447 67 L N 3.234 124.472 121.223 0.026 0.000 2.375 67 L HA 0.452 4.796 4.340 0.006 0.000 0.268 67 L C 0.531 177.291 176.870 -0.183 0.000 1.058 67 L CA -0.574 54.285 54.840 0.033 0.000 0.803 67 L CB 0.655 42.718 42.059 0.006 0.000 1.212 67 L HN 0.581 nan 8.230 nan 0.000 0.451 68 H N 2.053 121.173 119.070 0.083 0.000 2.459 68 H HA 0.432 4.992 4.556 0.007 0.000 0.332 68 H C -1.022 174.324 175.328 0.030 0.000 1.094 68 H CA -0.772 55.305 56.048 0.048 0.000 1.224 68 H CB 2.323 32.105 29.762 0.033 0.000 1.449 68 H HN 0.264 nan 8.280 nan 0.000 0.484 69 L N 4.316 125.609 121.223 0.117 0.000 2.287 69 L HA 0.317 4.660 4.340 0.006 0.000 0.287 69 L C -0.980 175.933 176.870 0.072 0.000 1.022 69 L CA -0.494 54.388 54.840 0.071 0.000 0.814 69 L CB 1.058 43.142 42.059 0.040 0.000 1.217 69 L HN 0.287 nan 8.230 nan 0.000 0.420 70 V N 6.284 126.230 119.914 0.053 0.000 2.547 70 V HA 0.481 4.605 4.120 0.006 0.000 0.299 70 V C -0.097 176.013 176.094 0.025 0.000 1.040 70 V CA -0.645 61.677 62.300 0.037 0.000 0.913 70 V CB 1.895 33.735 31.823 0.028 0.000 0.992 70 V HN 0.596 nan 8.190 nan 0.000 0.449 71 L N 5.313 126.548 121.223 0.021 0.000 2.313 71 L HA 0.591 4.935 4.340 0.006 0.000 0.283 71 L C 0.158 177.036 176.870 0.012 0.000 1.013 71 L CA -0.750 54.099 54.840 0.016 0.000 0.816 71 L CB 1.495 43.563 42.059 0.015 0.000 1.236 71 L HN 0.456 nan 8.230 nan 0.000 0.419 72 R N 4.929 125.435 120.500 0.011 0.000 2.408 72 R HA 0.423 4.767 4.340 0.006 0.000 0.308 72 R C -0.679 175.626 176.300 0.008 0.000 1.210 72 R CA -0.244 55.861 56.100 0.009 0.000 1.115 72 R CB 0.100 30.405 30.300 0.008 0.000 1.127 72 R HN 0.539 nan 8.270 nan 0.000 0.523 73 L N 2.863 124.090 121.223 0.007 0.000 2.343 73 L HA 0.476 4.820 4.340 0.006 0.000 0.275 73 L C 0.857 177.730 176.870 0.005 0.000 1.056 73 L CA -0.789 54.055 54.840 0.006 0.000 0.804 73 L CB 1.256 43.319 42.059 0.007 0.000 1.203 73 L HN 0.220 nan 8.230 nan 0.000 0.440 74 R N 1.099 121.602 120.500 0.005 0.000 2.297 74 R HA 0.504 4.848 4.340 0.006 0.000 0.308 74 R C 0.008 176.310 176.300 0.004 0.000 1.029 74 R CA -0.369 55.733 56.100 0.004 0.000 0.929 74 R CB 1.491 31.793 30.300 0.004 0.000 1.046 74 R HN 0.817 nan 8.270 nan 0.000 0.461 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 75 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925