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 1kwi_1_A DATA FIRST_RESID 31 DATA SEQUENCE ALSYREAVLR AVDRLNEQSS EANLYRLLEL DXXXXXXXXX GTPKPVSFTV DATA SEQUENCE KETVcPRPTR QPPELcDFKE NGRVKQcVGT VTLDXXXXPL DITcNEVQ 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.659 177.584 0.126 0.000 1.274 31 A CA 0.000 52.074 52.037 0.062 0.000 0.836 31 A CB 0.000 19.012 19.000 0.020 0.000 0.831 32 L N 1.454 122.721 121.223 0.073 0.000 2.012 32 L HA -0.062 4.279 4.340 0.001 0.000 0.210 32 L C 2.337 179.242 176.870 0.057 0.000 1.073 32 L CA 3.346 58.220 54.840 0.057 0.000 0.748 32 L CB -0.694 41.384 42.059 0.032 0.000 0.891 32 L HN 0.587 nan 8.230 nan 0.000 0.431 33 S N -2.000 113.739 115.700 0.064 0.000 2.399 33 S HA -0.265 4.206 4.470 0.001 0.000 0.231 33 S C 2.079 176.717 174.600 0.062 0.000 1.022 33 S CA 1.212 59.441 58.200 0.049 0.000 0.983 33 S CB -0.659 62.572 63.200 0.051 0.000 0.803 33 S HN 0.634 nan 8.310 nan 0.000 0.480 34 Y N 2.116 122.406 120.300 -0.017 0.000 2.089 34 Y HA -0.055 4.497 4.550 0.002 0.000 0.282 34 Y C 2.453 178.330 175.900 -0.038 0.000 1.139 34 Y CA 1.992 60.081 58.100 -0.020 0.000 1.123 34 Y CB -0.468 37.986 38.460 -0.010 0.000 0.980 34 Y HN 0.180 nan 8.280 nan 0.000 0.493 35 R N 0.129 120.653 120.500 0.039 0.000 2.091 35 R HA -0.210 4.131 4.340 0.001 0.000 0.238 35 R C 2.168 178.383 176.300 -0.142 0.000 1.136 35 R CA 2.023 58.082 56.100 -0.068 0.000 0.959 35 R CB -0.359 29.951 30.300 0.017 0.000 0.856 35 R HN 0.503 nan 8.270 nan 0.000 0.437 36 E N 0.102 120.250 120.200 -0.086 0.000 2.106 36 E HA -0.146 4.205 4.350 0.001 0.000 0.192 36 E C 1.947 178.469 176.600 -0.130 0.000 0.984 36 E CA 1.104 57.450 56.400 -0.089 0.000 0.806 36 E CB -0.044 29.628 29.700 -0.046 0.000 0.750 36 E HN 0.368 nan 8.360 nan 0.000 0.458 37 A N 0.567 123.291 122.820 -0.159 0.000 1.969 37 A HA -0.117 4.204 4.320 0.001 0.000 0.218 37 A C 2.399 179.835 177.584 -0.248 0.000 1.169 37 A CA 0.896 52.830 52.037 -0.172 0.000 0.635 37 A CB -0.392 18.513 19.000 -0.159 0.000 0.810 37 A HN 0.121 nan 8.150 nan 0.000 0.445 38 V N 0.235 119.924 119.914 -0.375 0.000 2.307 38 V HA -0.224 3.896 4.120 0.001 0.000 0.245 38 V C 2.542 178.381 176.094 -0.425 0.000 1.045 38 V CA 1.805 63.796 62.300 -0.515 0.000 1.024 38 V CB -0.657 30.762 31.823 -0.673 0.000 0.651 38 V HN 0.580 nan 8.190 nan 0.000 0.449 39 L N -0.361 120.689 121.223 -0.288 0.000 2.079 39 L HA -0.213 4.127 4.340 0.001 0.000 0.210 39 L C 2.707 179.497 176.870 -0.134 0.000 1.081 39 L CA 1.893 56.620 54.840 -0.188 0.000 0.752 39 L CB -0.694 41.292 42.059 -0.122 0.000 0.896 39 L HN 0.291 nan 8.230 nan 0.000 0.433 40 R N 0.335 120.760 120.500 -0.125 0.000 2.081 40 R HA -0.166 4.174 4.340 0.001 0.000 0.235 40 R C 2.378 178.638 176.300 -0.067 0.000 1.131 40 R CA 1.400 57.452 56.100 -0.079 0.000 0.960 40 R CB -0.181 30.076 30.300 -0.072 0.000 0.856 40 R HN 0.337 nan 8.270 nan 0.000 0.436 41 A N 0.305 123.067 122.820 -0.096 0.000 1.877 41 A HA -0.124 4.197 4.320 0.001 0.000 0.216 41 A C 2.261 179.849 177.584 0.006 0.000 1.186 41 A CA 1.664 53.679 52.037 -0.037 0.000 0.620 41 A CB -0.698 18.287 19.000 -0.026 0.000 0.822 41 A HN 0.220 nan 8.150 nan 0.000 0.443 42 V N 0.835 120.728 119.914 -0.036 0.000 2.282 42 V HA -0.321 3.800 4.120 0.001 0.000 0.249 42 V C 2.253 178.373 176.094 0.043 0.000 1.057 42 V CA 2.441 64.766 62.300 0.042 0.000 1.032 42 V CB -0.868 30.957 31.823 0.004 0.000 0.645 42 V HN 0.531 nan 8.190 nan 0.000 0.447 43 D N -0.337 120.067 120.400 0.008 0.000 2.123 43 D HA -0.173 4.468 4.640 0.001 0.000 0.196 43 D C 2.422 178.734 176.300 0.020 0.000 0.992 43 D CA 1.441 55.449 54.000 0.013 0.000 0.833 43 D CB -0.214 40.583 40.800 -0.006 0.000 0.954 43 D HN 0.445 nan 8.370 nan 0.000 0.455 44 R N 0.125 120.634 120.500 0.014 0.000 2.075 44 R HA -0.019 4.322 4.340 0.001 0.000 0.232 44 R C 2.666 178.981 176.300 0.025 0.000 1.126 44 R CA 0.533 56.642 56.100 0.016 0.000 0.963 44 R CB -0.361 29.945 30.300 0.011 0.000 0.858 44 R HN 0.195 nan 8.270 nan 0.000 0.435 45 L N 0.925 122.170 121.223 0.037 0.000 2.042 45 L HA -0.227 4.113 4.340 0.001 0.000 0.210 45 L C 2.015 178.906 176.870 0.035 0.000 1.076 45 L CA 1.124 55.981 54.840 0.029 0.000 0.749 45 L CB -0.543 41.538 42.059 0.037 0.000 0.893 45 L HN 0.217 nan 8.230 nan 0.000 0.432 46 N N -0.257 118.479 118.700 0.060 0.000 2.166 46 N HA -0.193 4.547 4.740 0.001 0.000 0.186 46 N C 1.878 177.419 175.510 0.052 0.000 1.019 46 N CA 1.089 54.187 53.050 0.079 0.000 0.856 46 N CB -0.077 38.463 38.487 0.088 0.000 0.993 46 N HN 0.274 nan 8.380 nan 0.000 0.426 47 E N 1.036 121.257 120.200 0.035 0.000 2.077 47 E HA -0.178 4.172 4.350 0.001 0.000 0.193 47 E C 1.836 178.449 176.600 0.021 0.000 0.989 47 E CA 1.220 57.634 56.400 0.024 0.000 0.800 47 E CB -0.077 29.633 29.700 0.016 0.000 0.746 47 E HN 0.545 nan 8.360 nan 0.000 0.452 48 Q N -0.354 119.457 119.800 0.019 0.000 2.389 48 Q HA 0.110 4.450 4.340 0.001 0.000 0.204 48 Q C 1.031 177.039 176.000 0.014 0.000 0.944 48 Q CA 0.611 56.422 55.803 0.013 0.000 0.908 48 Q CB -0.128 28.614 28.738 0.007 0.000 1.002 48 Q HN 0.033 nan 8.270 nan 0.000 0.493 49 S N -0.206 115.507 115.700 0.023 0.000 2.572 49 S HA 0.078 4.549 4.470 0.001 0.000 0.267 49 S C 0.623 175.244 174.600 0.035 0.000 1.361 49 S CA 0.246 58.464 58.200 0.029 0.000 1.009 49 S CB 0.906 64.143 63.200 0.061 0.000 0.888 49 S HN 0.399 nan 8.310 nan 0.000 0.553 50 S N 1.066 116.788 115.700 0.038 0.000 2.666 50 S HA 0.260 4.731 4.470 0.001 0.000 0.239 50 S C 0.105 174.735 174.600 0.051 0.000 1.031 50 S CA -0.529 57.692 58.200 0.036 0.000 1.015 50 S CB -0.195 63.019 63.200 0.024 0.000 0.981 50 S HN 0.781 nan 8.310 nan 0.000 0.547 51 E N 0.524 120.772 120.200 0.080 0.000 2.392 51 E HA 0.338 4.689 4.350 0.001 0.000 0.256 51 E C 1.180 177.828 176.600 0.079 0.000 1.145 51 E CA 0.244 56.707 56.400 0.105 0.000 0.929 51 E CB 0.681 30.506 29.700 0.207 0.000 0.998 51 E HN 0.322 nan 8.360 nan 0.000 0.442 52 A N 2.618 125.474 122.820 0.060 0.000 1.969 52 A HA -0.084 4.237 4.320 0.001 0.000 0.218 52 A C 0.664 178.259 177.584 0.019 0.000 1.169 52 A CA 1.046 53.102 52.037 0.032 0.000 0.635 52 A CB -0.043 18.968 19.000 0.017 0.000 0.810 52 A HN 0.477 nan 8.150 nan 0.000 0.445 53 N N -1.003 117.703 118.700 0.010 0.000 2.328 53 N HA 0.515 5.256 4.740 0.001 0.000 0.299 53 N C -1.015 174.484 175.510 -0.019 0.000 1.179 53 N CA -0.539 52.489 53.050 -0.037 0.000 0.793 53 N CB 1.243 39.663 38.487 -0.112 0.000 1.366 53 N HN 0.155 nan 8.380 nan 0.000 0.493 54 L N 1.412 122.620 121.223 -0.025 0.000 2.426 54 L HA 0.221 4.561 4.340 0.001 0.000 0.271 54 L C -0.268 176.590 176.870 -0.021 0.000 1.169 54 L CA -0.090 54.772 54.840 0.036 0.000 0.836 54 L CB 0.056 42.121 42.059 0.010 0.000 1.112 54 L HN 0.369 nan 8.230 nan 0.000 0.465 55 Y N 1.931 122.261 120.300 0.050 0.000 2.453 55 Y HA 0.567 5.118 4.550 0.002 0.000 0.326 55 Y C 0.246 176.198 175.900 0.088 0.000 1.186 55 Y CA -0.467 57.686 58.100 0.089 0.000 1.200 55 Y CB 1.481 40.001 38.460 0.100 0.000 1.247 55 Y HN 0.475 nan 8.280 nan 0.000 0.482 56 R N 2.075 122.750 120.500 0.292 0.000 2.744 56 R HA 0.505 4.846 4.340 0.001 0.000 0.279 56 R C -1.756 174.754 176.300 0.350 0.000 0.977 56 R CA -1.135 55.091 56.100 0.211 0.000 0.906 56 R CB 1.301 31.591 30.300 -0.016 0.000 1.197 56 R HN 0.711 nan 8.270 nan 0.000 0.463 57 L N 4.183 125.549 121.223 0.240 0.000 2.559 57 L HA 0.028 4.368 4.340 0.001 0.000 0.274 57 L C 0.065 177.133 176.870 0.330 0.000 1.205 57 L CA 0.482 55.466 54.840 0.241 0.000 0.907 57 L CB 0.751 42.864 42.059 0.090 0.000 1.153 57 L HN 0.875 nan 8.230 nan 0.000 0.490 58 L N 3.510 124.891 121.223 0.262 0.000 2.433 58 L HA 0.437 4.777 4.340 0.001 0.000 0.200 58 L C 0.245 177.171 176.870 0.094 0.000 1.059 58 L CA 0.680 55.594 54.840 0.124 0.000 0.835 58 L CB 0.084 42.120 42.059 -0.040 0.000 1.076 58 L HN 0.805 nan 8.230 nan 0.000 0.481 59 E N -0.111 120.166 120.200 0.129 0.000 2.321 59 E HA 0.309 4.660 4.350 0.001 0.000 0.281 59 E C -1.976 174.729 176.600 0.174 0.000 0.910 59 E CA -0.616 55.851 56.400 0.111 0.000 0.770 59 E CB 1.797 31.536 29.700 0.064 0.000 1.225 59 E HN 0.022 nan 8.360 nan 0.000 0.417 60 L N 4.861 126.173 121.223 0.149 0.000 2.262 60 L HA 0.436 4.776 4.340 0.001 0.000 0.288 60 L C -0.718 176.250 176.870 0.163 0.000 1.035 60 L CA -0.035 54.915 54.840 0.183 0.000 0.820 60 L CB 0.765 42.890 42.059 0.110 0.000 1.204 60 L HN 0.500 nan 8.230 nan 0.000 0.424 72 T N 3.213 117.781 114.554 0.024 0.000 2.901 72 T HA 0.536 4.887 4.350 0.001 0.000 0.301 72 T C -2.403 172.319 174.700 0.037 0.000 1.012 72 T CA -0.963 61.152 62.100 0.026 0.000 1.135 72 T CB 0.966 69.847 68.868 0.022 0.000 0.936 72 T HN 0.006 nan 8.240 nan 0.000 0.539 73 P HA 0.121 nan 4.420 nan 0.000 0.264 73 P C -0.668 176.674 177.300 0.070 0.000 1.183 73 P CA -0.001 63.130 63.100 0.050 0.000 0.763 73 P CB 0.308 32.032 31.700 0.040 0.000 0.807 74 K N 4.238 124.703 120.400 0.108 0.000 2.159 74 K HA 0.458 4.778 4.320 0.001 0.000 0.266 74 K C -2.556 174.153 176.600 0.182 0.000 0.975 74 K CA -2.468 53.912 56.287 0.155 0.000 0.865 74 K CB 0.396 33.047 32.500 0.252 0.000 1.087 74 K HN 0.200 nan 8.250 nan 0.000 0.446 75 P HA 0.044 nan 4.420 nan 0.000 0.268 75 P C -0.633 176.809 177.300 0.236 0.000 1.205 75 P CA -0.331 62.856 63.100 0.144 0.000 0.771 75 P CB 0.674 32.432 31.700 0.096 0.000 0.858 76 V N -0.590 119.445 119.914 0.201 0.000 3.049 76 V HA 0.873 4.994 4.120 0.001 0.000 0.309 76 V C -0.831 175.388 176.094 0.207 0.000 1.148 76 V CA -0.843 61.617 62.300 0.267 0.000 0.990 76 V CB 2.209 34.180 31.823 0.246 0.000 1.039 76 V HN 0.478 nan 8.190 nan 0.000 0.430 77 S N 3.447 119.299 115.700 0.254 0.000 2.706 77 S HA 0.854 5.325 4.470 0.001 0.000 0.270 77 S C -1.201 173.512 174.600 0.188 0.000 1.163 77 S CA -0.477 57.782 58.200 0.098 0.000 1.042 77 S CB 0.683 63.919 63.200 0.061 0.000 1.079 77 S HN 1.903 nan 8.310 nan 0.000 0.474 78 F N 0.586 120.547 119.950 0.019 0.000 2.686 78 F HA 0.828 5.355 4.527 -0.000 0.000 0.311 78 F C -0.499 175.309 175.800 0.012 0.000 1.128 78 F CA -0.806 57.206 58.000 0.020 0.000 0.946 78 F CB 0.957 39.968 39.000 0.017 0.000 1.336 78 F HN 0.369 nan 8.300 nan 0.000 0.457 79 T N 0.304 114.923 114.554 0.110 0.000 2.895 79 T HA 0.778 5.128 4.350 0.001 0.000 0.283 79 T C -0.577 174.242 174.700 0.199 0.000 1.014 79 T CA -0.506 61.616 62.100 0.038 0.000 1.037 79 T CB 1.474 70.357 68.868 0.024 0.000 1.006 79 T HN 1.415 nan 8.240 nan 0.000 0.468 80 V N -0.632 119.383 119.914 0.168 0.000 2.864 80 V HA 0.848 4.969 4.120 0.001 0.000 0.314 80 V C -0.571 175.723 176.094 0.333 0.000 1.073 80 V CA -1.177 61.302 62.300 0.298 0.000 0.956 80 V CB 1.722 33.738 31.823 0.321 0.000 1.023 80 V HN 1.191 nan 8.190 nan 0.000 0.435 81 K N 1.349 122.002 120.400 0.420 0.000 2.422 81 K HA 0.432 4.752 4.320 0.001 0.000 0.251 81 K C -0.464 176.276 176.600 0.234 0.000 0.933 81 K CA -0.579 55.906 56.287 0.330 0.000 0.798 81 K CB 2.562 35.077 32.500 0.025 0.000 1.238 81 K HN 1.028 nan 8.250 nan 0.000 0.428 82 E N 1.861 121.962 120.200 -0.165 0.000 2.414 82 E HA -0.014 4.336 4.350 0.001 0.000 0.263 82 E C -0.522 175.984 176.600 -0.156 0.000 1.000 82 E CA 0.296 56.327 56.400 -0.615 0.000 0.914 82 E CB 0.657 30.049 29.700 -0.512 0.000 0.948 82 E HN 0.641 nan 8.360 nan 0.000 0.444 83 T N -0.383 114.049 114.554 -0.204 0.000 2.919 83 T HA 0.274 4.625 4.350 0.001 0.000 0.282 83 T C 1.043 175.681 174.700 -0.102 0.000 1.020 83 T CA -0.278 61.755 62.100 -0.112 0.000 0.994 83 T CB 1.187 69.958 68.868 -0.162 0.000 1.180 83 T HN 0.389 nan 8.240 nan 0.000 0.566 84 V N -2.103 117.763 119.914 -0.080 0.000 3.573 84 V HA 0.276 4.396 4.120 0.001 0.000 0.270 84 V C 0.699 176.757 176.094 -0.059 0.000 1.221 84 V CA -0.400 61.864 62.300 -0.059 0.000 1.163 84 V CB -1.639 30.158 31.823 -0.044 0.000 0.847 84 V HN 0.834 nan 8.190 nan 0.000 0.468 85 c N 4.226 122.783 118.600 -0.070 0.000 2.394 85 c HA 0.483 5.053 4.570 0.001 0.000 0.362 85 c C -1.880 172.185 174.090 -0.042 0.000 1.268 85 c CA -1.238 55.059 56.329 -0.053 0.000 1.828 85 c CB 0.551 43.027 42.510 -0.056 0.000 2.442 85 c HN 0.467 nan 8.230 nan 0.000 0.549 86 P HA 0.068 nan 4.420 nan 0.000 0.271 86 P C 0.799 178.096 177.300 -0.005 0.000 1.216 86 P CA 0.139 63.230 63.100 -0.015 0.000 0.771 86 P CB 0.585 32.279 31.700 -0.011 0.000 0.864 87 R N 2.838 123.342 120.500 0.008 0.000 2.134 87 R HA -0.134 4.206 4.340 0.001 0.000 0.248 87 R C -0.833 175.477 176.300 0.015 0.000 1.143 87 R CA 1.682 57.795 56.100 0.022 0.000 0.957 87 R CB -1.669 28.654 30.300 0.038 0.000 0.867 87 R HN 0.578 nan 8.270 nan 0.000 0.441 88 P HA 0.149 nan 4.420 nan 0.000 0.247 88 P C -1.273 176.027 177.300 0.001 0.000 1.756 88 P CA 0.450 63.554 63.100 0.006 0.000 1.117 88 P CB 0.940 32.643 31.700 0.006 0.000 1.869 89 T N 2.912 117.466 114.554 -0.001 0.000 3.109 89 T HA 0.248 4.599 4.350 0.001 0.000 0.311 89 T C 0.477 175.173 174.700 -0.007 0.000 1.011 89 T CA -0.597 61.499 62.100 -0.007 0.000 1.026 89 T CB 1.156 70.016 68.868 -0.013 0.000 1.047 89 T HN 0.164 nan 8.240 nan 0.000 0.448 90 R N 2.191 122.686 120.500 -0.008 0.000 4.263 90 R HA 0.211 4.551 4.340 0.001 0.000 0.248 90 R C 0.001 176.293 176.300 -0.013 0.000 1.796 90 R CA -0.334 55.761 56.100 -0.009 0.000 1.518 90 R CB 0.034 30.330 30.300 -0.008 0.000 1.342 90 R HN 0.278 nan 8.270 nan 0.000 0.706 91 Q N 1.161 120.951 119.800 -0.017 0.000 2.331 91 Q HA 0.316 4.657 4.340 0.001 0.000 0.267 91 Q C -2.587 173.397 176.000 -0.027 0.000 1.006 91 Q CA -2.625 53.163 55.803 -0.024 0.000 0.818 91 Q CB 1.611 30.331 28.738 -0.030 0.000 1.276 91 Q HN -0.059 nan 8.270 nan 0.000 0.450 92 P HA -0.007 nan 4.420 nan 0.000 0.264 92 P C -2.092 175.182 177.300 -0.043 0.000 1.183 92 P CA -0.746 62.336 63.100 -0.030 0.000 0.763 92 P CB 0.373 32.053 31.700 -0.032 0.000 0.807 93 P HA -0.193 nan 4.420 nan 0.000 0.219 93 P C 0.990 178.227 177.300 -0.105 0.000 1.146 93 P CA 1.424 64.490 63.100 -0.058 0.000 0.808 93 P CB -0.102 31.589 31.700 -0.016 0.000 0.779 94 E N 0.095 120.245 120.200 -0.084 0.000 2.478 94 E HA -0.057 4.294 4.350 0.001 0.000 0.198 94 E C 1.596 178.126 176.600 -0.117 0.000 1.046 94 E CA 0.334 56.670 56.400 -0.106 0.000 0.870 94 E CB -0.686 28.977 29.700 -0.062 0.000 0.818 94 E HN 0.288 nan 8.360 nan 0.000 0.527 95 L N 0.664 121.827 121.223 -0.100 0.000 2.607 95 L HA 0.218 4.558 4.340 0.001 0.000 0.228 95 L C 0.102 176.904 176.870 -0.113 0.000 1.123 95 L CA -0.504 54.282 54.840 -0.090 0.000 0.890 95 L CB 0.606 42.629 42.059 -0.061 0.000 1.103 95 L HN 0.192 nan 8.230 nan 0.000 0.468 96 c N 0.836 119.343 118.600 -0.156 0.000 2.255 96 c HA 0.290 4.861 4.570 0.001 0.000 0.326 96 c C 0.252 174.174 174.090 -0.280 0.000 1.258 96 c CA -1.459 54.766 56.329 -0.174 0.000 1.676 96 c CB 0.294 42.714 42.510 -0.150 0.000 2.314 96 c HN 0.249 nan 8.230 nan 0.000 0.509 97 D N 2.063 122.337 120.400 -0.210 0.000 2.423 97 D HA 0.151 4.791 4.640 0.001 0.000 0.238 97 D C 0.076 176.238 176.300 -0.230 0.000 1.142 97 D CA 0.297 54.163 54.000 -0.224 0.000 0.884 97 D CB 0.429 41.180 40.800 -0.082 0.000 1.199 97 D HN 0.311 nan 8.370 nan 0.000 0.438 98 F N 0.807 120.742 119.950 -0.025 0.000 2.496 98 F HA 0.060 4.587 4.527 -0.001 0.000 0.344 98 F C 1.491 177.266 175.800 -0.042 0.000 1.155 98 F CA 0.007 57.985 58.000 -0.036 0.000 1.302 98 F CB 0.346 39.335 39.000 -0.018 0.000 1.159 98 F HN 0.033 nan 8.300 nan 0.000 0.595 99 K N 1.803 122.292 120.400 0.148 0.000 2.234 99 K HA 0.146 4.467 4.320 0.001 0.000 0.282 99 K C -0.413 176.229 176.600 0.069 0.000 1.039 99 K CA -0.605 55.716 56.287 0.058 0.000 0.928 99 K CB 0.656 33.156 32.500 -0.001 0.000 1.039 99 K HN 0.462 nan 8.250 nan 0.000 0.470 100 E N 3.332 123.561 120.200 0.048 0.000 2.338 100 E HA 0.047 4.398 4.350 0.001 0.000 0.272 100 E C -0.574 176.036 176.600 0.017 0.000 1.029 100 E CA 0.623 57.043 56.400 0.034 0.000 0.872 100 E CB 0.315 30.032 29.700 0.027 0.000 1.015 100 E HN 0.702 nan 8.360 nan 0.000 0.417 101 N N 1.481 120.186 118.700 0.008 0.000 2.782 101 N HA -0.149 4.592 4.740 0.001 0.000 0.251 101 N C -0.043 175.471 175.510 0.008 0.000 1.101 101 N CA 1.150 54.203 53.050 0.005 0.000 0.764 101 N CB -1.758 36.732 38.487 0.006 0.000 1.122 101 N HN 0.475 nan 8.380 nan 0.000 0.561 102 G N 0.134 108.940 108.800 0.010 0.000 2.476 102 G HA2 0.389 4.349 3.960 0.001 0.000 0.269 102 G HA3 0.389 4.349 3.960 0.001 0.000 0.269 102 G C 0.270 175.185 174.900 0.024 0.000 1.195 102 G CA -0.545 44.557 45.100 0.004 0.000 0.843 102 G HN 0.353 nan 8.290 nan 0.000 0.545 103 R N 0.460 120.989 120.500 0.050 0.000 2.570 103 R HA 0.241 4.582 4.340 0.001 0.000 0.277 103 R C -0.646 175.769 176.300 0.191 0.000 1.039 103 R CA -0.100 56.074 56.100 0.123 0.000 1.065 103 R CB 0.342 30.760 30.300 0.196 0.000 0.964 103 R HN 0.190 nan 8.270 nan 0.000 0.428 104 V N 5.109 125.100 119.914 0.129 0.000 2.459 104 V HA 0.384 4.505 4.120 0.001 0.000 0.295 104 V C -0.338 175.800 176.094 0.074 0.000 1.029 104 V CA -0.633 61.733 62.300 0.110 0.000 0.874 104 V CB 1.799 33.637 31.823 0.025 0.000 0.985 104 V HN 0.798 nan 8.190 nan 0.000 0.438 105 K N 2.791 123.221 120.400 0.050 0.000 2.385 105 K HA 0.652 4.972 4.320 0.001 0.000 0.248 105 K C -1.107 175.434 176.600 -0.098 0.000 0.955 105 K CA -1.003 55.252 56.287 -0.054 0.000 0.816 105 K CB 2.516 34.923 32.500 -0.154 0.000 1.250 105 K HN 0.573 nan 8.250 nan 0.000 0.434 106 Q N 1.673 121.393 119.800 -0.134 0.000 2.325 106 Q HA 0.311 4.652 4.340 0.001 0.000 0.262 106 Q C -1.482 174.352 176.000 -0.276 0.000 0.968 106 Q CA -0.348 55.344 55.803 -0.185 0.000 0.877 106 Q CB 0.995 29.656 28.738 -0.128 0.000 1.253 106 Q HN 0.637 nan 8.270 nan 0.000 0.448 107 c N 3.931 122.234 118.600 -0.495 0.000 2.435 107 c HA 0.948 5.518 4.570 0.001 0.000 0.333 107 c C -0.432 173.355 174.090 -0.504 0.000 1.202 107 c CA -0.679 55.304 56.329 -0.577 0.000 1.830 107 c CB 0.589 42.516 42.510 -0.972 0.000 2.326 107 c HN 0.757 nan 8.230 nan 0.000 0.507 108 V N 0.289 120.043 119.914 -0.266 0.000 3.147 108 V HA 1.098 5.218 4.120 0.001 0.000 0.306 108 V C -0.164 175.899 176.094 -0.051 0.000 1.209 108 V CA 0.525 62.745 62.300 -0.134 0.000 1.023 108 V CB 1.262 33.032 31.823 -0.088 0.000 1.059 108 V HN 1.630 nan 8.190 nan 0.000 0.435 109 G N 1.425 110.230 108.800 0.008 0.000 2.384 109 G HA2 0.568 4.529 3.960 0.001 0.000 0.150 109 G HA3 0.568 4.529 3.960 0.001 0.000 0.150 109 G C -0.246 174.692 174.900 0.062 0.000 1.269 109 G CA 0.715 45.833 45.100 0.029 0.000 1.094 109 G HN 2.305 nan 8.290 nan 0.000 0.467 110 T N -2.423 112.168 114.554 0.062 0.000 2.841 110 T HA 0.896 5.246 4.350 0.001 0.000 0.296 110 T C -0.601 174.130 174.700 0.052 0.000 1.166 110 T CA 0.038 62.180 62.100 0.069 0.000 1.007 110 T CB 1.463 70.364 68.868 0.056 0.000 1.253 110 T HN 2.233 nan 8.240 nan 0.000 0.511 111 V N -1.434 118.505 119.914 0.043 0.000 2.971 111 V HA 0.928 5.049 4.120 0.001 0.000 0.309 111 V C -0.250 175.859 176.094 0.025 0.000 1.130 111 V CA -0.549 61.755 62.300 0.005 0.000 0.964 111 V CB 1.505 33.284 31.823 -0.073 0.000 1.029 111 V HN 1.416 nan 8.190 nan 0.000 0.427 112 T N 1.156 115.718 114.554 0.012 0.000 2.767 112 T HA 0.555 4.906 4.350 0.001 0.000 0.284 112 T C 0.823 175.533 174.700 0.016 0.000 0.973 112 T CA -0.616 61.498 62.100 0.022 0.000 0.996 112 T CB 1.122 69.999 68.868 0.016 0.000 0.927 112 T HN 0.759 nan 8.240 nan 0.000 0.456 113 L N 1.646 122.890 121.223 0.035 0.000 2.651 113 L HA 0.090 4.431 4.340 0.001 0.000 0.236 113 L C 0.349 177.228 176.870 0.016 0.000 1.173 113 L CA 0.674 55.534 54.840 0.033 0.000 0.843 113 L CB -0.743 41.348 42.059 0.053 0.000 0.964 113 L HN 0.712 nan 8.230 nan 0.000 0.454 120 L N 1.333 122.561 121.223 0.008 0.000 2.410 120 L HA 0.366 4.706 4.340 0.001 0.000 0.273 120 L C -0.225 176.653 176.870 0.014 0.000 1.152 120 L CA 1.120 55.968 54.840 0.012 0.000 0.855 120 L CB -0.110 41.957 42.059 0.013 0.000 1.129 120 L HN 0.250 nan 8.230 nan 0.000 0.463 121 D N 7.514 127.926 120.400 0.020 0.000 2.656 121 D HA 0.357 4.998 4.640 0.001 0.000 0.303 121 D C -0.788 175.526 176.300 0.024 0.000 1.199 121 D CA 0.172 54.183 54.000 0.018 0.000 0.797 121 D CB 0.585 41.396 40.800 0.019 0.000 1.170 121 D HN 0.405 nan 8.370 nan 0.000 0.509 122 I N 0.584 121.165 120.570 0.019 0.000 2.752 122 I HA 0.228 4.398 4.170 0.001 0.000 0.295 122 I C -0.373 175.731 176.117 -0.022 0.000 1.219 122 I CA -0.626 60.680 61.300 0.010 0.000 1.030 122 I CB 2.661 40.700 38.000 0.065 0.000 1.259 122 I HN -0.074 nan 8.210 nan 0.000 0.423 123 T N 1.261 115.782 114.554 -0.056 0.000 2.886 123 T HA 0.669 5.020 4.350 0.001 0.000 0.292 123 T C -0.872 173.758 174.700 -0.117 0.000 1.012 123 T CA -0.633 61.425 62.100 -0.070 0.000 0.982 123 T CB 1.327 70.162 68.868 -0.054 0.000 1.018 123 T HN 0.571 nan 8.240 nan 0.000 0.451 124 c N 3.487 122.009 118.600 -0.130 0.000 2.417 124 c HA 0.744 5.314 4.570 0.001 0.000 0.324 124 c C -0.250 173.758 174.090 -0.136 0.000 1.240 124 c CA -0.908 55.317 56.329 -0.172 0.000 1.632 124 c CB 0.568 42.950 42.510 -0.213 0.000 2.241 124 c HN 0.923 nan 8.230 nan 0.000 0.499 125 N N 1.573 120.199 118.700 -0.123 0.000 2.296 125 N HA 0.252 4.992 4.740 0.001 0.000 0.294 125 N C -0.606 174.857 175.510 -0.079 0.000 1.033 125 N CA -0.453 52.544 53.050 -0.088 0.000 0.839 125 N CB 1.849 40.295 38.487 -0.069 0.000 1.395 125 N HN 0.840 nan 8.380 nan 0.000 0.479 126 E N 1.290 121.456 120.200 -0.057 0.000 2.481 126 E HA -0.021 4.330 4.350 0.001 0.000 0.263 126 E C -0.590 175.995 176.600 -0.026 0.000 0.992 126 E CA -0.170 56.212 56.400 -0.029 0.000 0.938 126 E CB 0.678 30.375 29.700 -0.005 0.000 0.933 126 E HN 0.177 nan 8.360 nan 0.000 0.453 127 V N 5.652 125.556 119.914 -0.017 0.000 2.439 127 V HA 0.011 4.132 4.120 0.001 0.000 0.271 127 V C 0.583 176.669 176.094 -0.012 0.000 1.040 127 V CA 0.001 62.290 62.300 -0.019 0.000 1.002 127 V CB 0.800 32.613 31.823 -0.017 0.000 1.000 127 V HN 0.665 nan 8.190 nan 0.000 0.477 128 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 128 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 128 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 128 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 128 Q HN 0.000 nan 8.270 nan 0.000 0.481