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 3d82_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXQTKVINFN DKFSLFNQHW SPRVIAEXND YQFKLVKVEG EFVWHEHADT DATA SEQUENCE DEVFIVXEGT LQIAFRDQNI TLQAGEXYVI PKGVEHKPXA KEECKIXIIE DATA SEQUENCE PR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 0 G C 0.000 174.887 174.900 -0.022 0.000 0.946 0 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 3 T N 1.307 115.839 114.554 -0.036 0.000 2.881 3 T HA -0.036 4.310 4.350 -0.007 0.000 0.270 3 T C 1.044 175.718 174.700 -0.042 0.000 1.068 3 T CA 1.201 63.281 62.100 -0.035 0.000 1.131 3 T CB -0.008 68.844 68.868 -0.026 0.000 0.871 3 T HN 0.072 nan 8.240 nan 0.000 0.479 4 K N 1.305 121.677 120.400 -0.047 0.000 2.444 4 K HA 0.214 4.530 4.320 -0.007 0.000 0.193 4 K C 0.286 176.838 176.600 -0.080 0.000 1.024 4 K CA -0.007 56.246 56.287 -0.057 0.000 1.077 4 K CB -0.205 32.265 32.500 -0.050 0.000 0.833 4 K HN 0.252 nan 8.250 nan 0.000 0.517 5 V N 2.633 122.497 119.914 -0.083 0.000 2.521 5 V HA 0.105 4.220 4.120 -0.007 0.000 0.286 5 V C 0.506 176.520 176.094 -0.134 0.000 1.034 5 V CA -0.147 62.086 62.300 -0.112 0.000 1.045 5 V CB 0.440 32.203 31.823 -0.099 0.000 0.974 5 V HN 0.048 nan 8.190 nan 0.000 0.480 6 I N 5.413 125.867 120.570 -0.194 0.000 2.339 6 I HA 0.347 4.513 4.170 -0.007 0.000 0.290 6 I C 0.219 176.119 176.117 -0.361 0.000 0.994 6 I CA -0.149 61.015 61.300 -0.228 0.000 1.191 6 I CB 1.233 39.099 38.000 -0.223 0.000 1.343 6 I HN 0.544 nan 8.210 nan 0.000 0.458 7 N N 6.028 124.572 118.700 -0.260 0.000 2.437 7 N HA 0.195 4.930 4.740 -0.007 0.000 0.259 7 N C 0.526 175.939 175.510 -0.162 0.000 0.983 7 N CA -0.253 52.641 53.050 -0.260 0.000 0.937 7 N CB 0.924 39.340 38.487 -0.118 0.000 1.122 7 N HN 0.323 nan 8.380 nan 0.000 0.499 8 F N 2.954 122.915 119.950 0.018 0.000 2.095 8 F HA -0.147 4.376 4.527 -0.007 0.000 0.298 8 F C 2.314 178.203 175.800 0.149 0.000 1.104 8 F CA 0.933 58.953 58.000 0.033 0.000 1.232 8 F CB -0.962 38.121 39.000 0.138 0.000 0.987 8 F HN 0.507 nan 8.300 nan 0.000 0.475 9 N N 0.351 119.266 118.700 0.357 0.000 2.069 9 N HA -0.189 4.547 4.740 -0.007 0.000 0.191 9 N C 1.378 177.000 175.510 0.186 0.000 1.031 9 N CA 1.818 55.037 53.050 0.282 0.000 0.852 9 N CB -0.352 38.229 38.487 0.157 0.000 1.018 9 N HN 0.111 nan 8.380 nan 0.000 0.423 10 D N -0.075 120.387 120.400 0.104 0.000 2.117 10 D HA -0.106 4.530 4.640 -0.007 0.000 0.197 10 D C 1.771 178.113 176.300 0.071 0.000 0.987 10 D CA 0.850 54.887 54.000 0.062 0.000 0.829 10 D CB -0.079 40.733 40.800 0.020 0.000 0.961 10 D HN 0.240 nan 8.370 nan 0.000 0.460 11 K N 0.119 120.558 120.400 0.064 0.000 2.097 11 K HA -0.058 4.258 4.320 -0.007 0.000 0.205 11 K C 2.116 178.785 176.600 0.115 0.000 1.050 11 K CA 0.441 56.766 56.287 0.064 0.000 0.938 11 K CB -0.639 31.861 32.500 -0.000 0.000 0.718 11 K HN 0.213 nan 8.250 nan 0.000 0.442 12 F N 1.954 121.949 119.950 0.076 0.000 2.171 12 F HA -0.182 4.341 4.527 -0.007 0.000 0.300 12 F C 2.644 178.217 175.800 -0.378 0.000 1.090 12 F CA 1.513 59.359 58.000 -0.256 0.000 1.293 12 F CB -0.839 38.046 39.000 -0.192 0.000 1.013 12 F HN 0.069 nan 8.300 nan 0.000 0.486 13 S N 0.247 115.969 115.700 0.037 0.000 2.419 13 S HA -0.153 4.313 4.470 -0.007 0.000 0.233 13 S C 2.209 176.811 174.600 0.003 0.000 1.016 13 S CA 1.211 59.407 58.200 -0.007 0.000 0.974 13 S CB -1.368 61.846 63.200 0.025 0.000 0.786 13 S HN 0.244 nan 8.310 nan 0.000 0.492 14 L N -0.075 121.190 121.223 0.070 0.000 2.551 14 L HA 0.503 4.839 4.340 -0.007 0.000 0.228 14 L C 0.821 177.838 176.870 0.244 0.000 1.153 14 L CA 0.879 55.806 54.840 0.145 0.000 0.851 14 L CB -1.660 40.504 42.059 0.174 0.000 0.959 14 L HN 0.696 nan 8.230 nan 0.000 0.451 15 F N -3.601 116.393 119.950 0.074 0.000 2.626 15 F HA 0.601 5.124 4.527 -0.007 0.000 0.311 15 F C 0.345 176.203 175.800 0.097 0.000 1.088 15 F CA -0.882 57.164 58.000 0.076 0.000 0.949 15 F CB 0.907 39.948 39.000 0.068 0.000 1.322 15 F HN -0.083 nan 8.300 nan 0.000 0.461 16 N N -0.749 118.106 118.700 0.259 0.000 2.419 16 N HA 0.065 4.801 4.740 -0.007 0.000 0.216 16 N C -0.265 175.401 175.510 0.261 0.000 1.118 16 N CA -0.066 53.077 53.050 0.156 0.000 0.850 16 N CB 0.328 38.878 38.487 0.105 0.000 1.292 16 N HN 0.550 nan 8.380 nan 0.000 0.467 17 Q N 1.014 121.018 119.800 0.339 0.000 2.395 17 Q HA 0.012 4.348 4.340 -0.007 0.000 0.271 17 Q C -0.688 175.574 176.000 0.436 0.000 1.026 17 Q CA 0.746 56.732 55.803 0.306 0.000 0.900 17 Q CB 0.600 29.474 28.738 0.227 0.000 1.266 17 Q HN 0.520 nan 8.270 nan 0.000 0.430 18 H N 0.255 119.399 119.070 0.124 0.000 2.496 18 H HA 0.054 4.606 4.556 -0.007 0.000 0.342 18 H C -0.269 175.130 175.328 0.118 0.000 1.170 18 H CA -0.840 55.193 56.048 -0.024 0.000 1.274 18 H CB 0.715 30.389 29.762 -0.146 0.000 1.538 18 H HN 0.730 nan 8.280 nan 0.000 0.542 19 W N 0.604 122.015 121.300 0.186 0.000 5.271 19 W HA -0.217 4.440 4.660 -0.006 0.000 0.364 19 W C -0.425 176.138 176.519 0.072 0.000 1.342 19 W CA 0.084 57.488 57.345 0.099 0.000 0.899 19 W CB -1.914 27.657 29.460 0.185 0.000 2.450 19 W HN 0.223 nan 8.180 nan 0.000 1.508 20 S N -0.464 115.346 115.700 0.184 0.000 2.259 20 S HA 0.333 4.799 4.470 -0.007 0.000 0.181 20 S C -2.017 172.543 174.600 -0.066 0.000 1.589 20 S CA -0.994 57.251 58.200 0.076 0.000 1.234 20 S CB 1.117 64.361 63.200 0.073 0.000 1.119 20 S HN -0.211 nan 8.310 nan 0.000 0.458 21 P HA 0.183 nan 4.420 nan 0.000 0.265 21 P C -0.402 176.784 177.300 -0.191 0.000 1.193 21 P CA -0.007 63.022 63.100 -0.118 0.000 0.765 21 P CB 0.441 32.098 31.700 -0.071 0.000 0.823 22 R N 2.082 122.412 120.500 -0.284 0.000 2.360 22 R HA 0.369 4.705 4.340 -0.007 0.000 0.318 22 R C -0.845 175.360 176.300 -0.159 0.000 0.950 22 R CA -0.951 54.977 56.100 -0.287 0.000 0.837 22 R CB 1.213 31.198 30.300 -0.524 0.000 1.165 22 R HN 0.240 nan 8.270 nan 0.000 0.458 23 V N 6.081 125.940 119.914 -0.092 0.000 2.450 23 V HA -0.004 4.112 4.120 -0.007 0.000 0.281 23 V C 1.456 177.540 176.094 -0.018 0.000 1.019 23 V CA 0.500 62.782 62.300 -0.029 0.000 1.062 23 V CB 0.321 32.136 31.823 -0.013 0.000 0.979 23 V HN 0.766 nan 8.190 nan 0.000 0.477 24 I N 2.301 122.884 120.570 0.022 0.000 4.035 24 I HA 0.736 4.902 4.170 -0.007 0.000 0.321 24 I C 0.694 176.823 176.117 0.021 0.000 1.289 24 I CA 0.285 61.596 61.300 0.018 0.000 1.236 24 I CB 0.391 38.411 38.000 0.035 0.000 1.076 24 I HN 0.547 nan 8.210 nan 0.000 0.418 25 A N 0.603 123.465 122.820 0.070 0.000 2.597 25 A HA 0.739 5.055 4.320 -0.007 0.000 0.292 25 A C -1.185 176.494 177.584 0.158 0.000 1.057 25 A CA -0.611 51.447 52.037 0.034 0.000 0.674 25 A CB 1.375 20.288 19.000 -0.145 0.000 1.278 25 A HN 0.241 nan 8.150 nan 0.000 0.416 29 D N -0.075 120.445 120.400 0.200 0.000 2.491 29 D HA 0.188 4.823 4.640 -0.007 0.000 0.228 29 D C -0.536 175.778 176.300 0.023 0.000 1.183 29 D CA 0.134 54.191 54.000 0.095 0.000 0.827 29 D CB -0.399 40.418 40.800 0.028 0.000 0.989 29 D HN 0.257 nan 8.370 nan 0.000 0.494 30 Y N 0.429 120.739 120.300 0.017 0.000 2.509 30 Y HA 0.478 5.024 4.550 -0.007 0.000 0.341 30 Y C 0.456 176.371 175.900 0.026 0.000 1.038 30 Y CA -0.822 57.268 58.100 -0.016 0.000 1.089 30 Y CB 1.744 40.173 38.460 -0.051 0.000 1.241 30 Y HN -0.208 nan 8.280 nan 0.000 0.468 31 Q N 1.525 121.386 119.800 0.102 0.000 2.365 31 Q HA 0.496 4.831 4.340 -0.007 0.000 0.269 31 Q C -1.773 174.236 176.000 0.014 0.000 1.061 31 Q CA -0.878 54.990 55.803 0.108 0.000 0.816 31 Q CB 2.271 31.025 28.738 0.026 0.000 1.325 31 Q HN 0.486 nan 8.270 nan 0.000 0.446 32 F N 1.560 121.518 119.950 0.013 0.000 2.411 32 F HA 0.424 4.947 4.527 -0.006 0.000 0.352 32 F C -0.160 175.618 175.800 -0.037 0.000 1.123 32 F CA -0.587 57.411 58.000 -0.004 0.000 1.044 32 F CB 1.273 40.292 39.000 0.031 0.000 1.135 32 F HN 0.158 nan 8.300 nan 0.000 0.461 33 K N 4.780 125.203 120.400 0.038 0.000 2.463 33 K HA 0.550 4.866 4.320 -0.007 0.000 0.255 33 K C -1.125 175.441 176.600 -0.057 0.000 0.942 33 K CA -0.549 55.719 56.287 -0.033 0.000 0.814 33 K CB 2.169 34.620 32.500 -0.080 0.000 1.122 33 K HN 0.499 nan 8.250 nan 0.000 0.425 34 L N 3.261 124.432 121.223 -0.086 0.000 2.350 34 L HA 0.554 4.890 4.340 -0.007 0.000 0.275 34 L C -0.393 176.506 176.870 0.048 0.000 1.099 34 L CA -0.988 53.807 54.840 -0.075 0.000 0.808 34 L CB 1.130 42.977 42.059 -0.353 0.000 1.149 34 L HN 0.303 nan 8.230 nan 0.000 0.442 35 V N 2.203 122.264 119.914 0.246 0.000 2.888 35 V HA 0.393 4.509 4.120 -0.007 0.000 0.309 35 V C -0.568 175.693 176.094 0.279 0.000 1.114 35 V CA -1.073 61.356 62.300 0.215 0.000 0.940 35 V CB 2.238 34.067 31.823 0.010 0.000 1.021 35 V HN 0.625 nan 8.190 nan 0.000 0.426 36 K N 2.403 122.912 120.400 0.180 0.000 2.235 36 K HA 0.784 5.100 4.320 -0.007 0.000 0.266 36 K C -0.844 175.355 176.600 -0.668 0.000 0.980 36 K CA -0.581 55.584 56.287 -0.204 0.000 0.849 36 K CB 2.087 34.498 32.500 -0.149 0.000 1.098 36 K HN 0.698 nan 8.250 nan 0.000 0.445 37 V N -0.498 118.909 119.914 -0.844 0.000 2.876 37 V HA 0.666 4.782 4.120 -0.007 0.000 0.312 37 V C -0.995 174.604 176.094 -0.824 0.000 1.085 37 V CA -0.670 60.871 62.300 -1.265 0.000 0.945 37 V CB 1.898 32.958 31.823 -1.273 0.000 1.017 37 V HN 0.925 nan 8.190 nan 0.000 0.428 38 E N 1.976 121.852 120.200 -0.539 0.000 2.381 38 E HA 0.585 4.931 4.350 -0.007 0.000 0.286 38 E C -0.154 176.669 176.600 0.372 0.000 0.960 38 E CA 0.234 56.640 56.400 0.010 0.000 0.793 38 E CB 1.830 31.613 29.700 0.139 0.000 1.225 38 E HN 2.190 nan 8.360 nan 0.000 0.420 39 G N 2.640 111.621 108.800 0.301 0.000 2.681 39 G HA2 -0.215 3.740 3.960 -0.007 0.000 0.220 39 G HA3 -0.215 3.740 3.960 -0.007 0.000 0.220 39 G C -0.782 174.347 174.900 0.382 0.000 1.353 39 G CA -0.207 45.079 45.100 0.310 0.000 0.872 39 G HN 0.566 nan 8.290 nan 0.000 0.557 40 E N -0.632 119.695 120.200 0.212 0.000 2.231 40 E HA 0.581 4.927 4.350 -0.007 0.000 0.277 40 E C -0.074 176.460 176.600 -0.110 0.000 0.999 40 E CA -0.602 55.845 56.400 0.078 0.000 0.827 40 E CB 1.551 31.229 29.700 -0.036 0.000 1.101 40 E HN 0.373 nan 8.360 nan 0.000 0.393 41 F N 2.124 121.815 119.950 -0.433 0.000 2.282 41 F HA 0.361 4.884 4.527 -0.006 0.000 0.289 41 F C -0.116 175.412 175.800 -0.454 0.000 0.959 41 F CA -0.684 56.868 58.000 -0.746 0.000 1.129 41 F CB 0.413 39.015 39.000 -0.663 0.000 1.864 41 F HN 0.222 nan 8.300 nan 0.000 0.569 42 V N -1.692 117.686 119.914 -0.894 0.000 2.919 42 V HA 0.405 4.521 4.120 -0.007 0.000 0.316 42 V C -1.362 174.550 176.094 -0.303 0.000 1.077 42 V CA -1.364 60.589 62.300 -0.578 0.000 0.977 42 V CB 1.158 32.600 31.823 -0.635 0.000 1.039 42 V HN 0.684 nan 8.190 nan 0.000 0.441 43 W N 3.750 124.972 121.300 -0.130 0.000 2.308 43 W HA 0.568 5.227 4.660 -0.002 0.000 0.324 43 W C 0.601 177.096 176.519 -0.039 0.000 1.387 43 W CA 0.828 58.125 57.345 -0.079 0.000 1.250 43 W CB 0.120 29.524 29.460 -0.092 0.000 1.257 43 W HN 1.043 nan 8.180 nan 0.000 0.554 44 H N 0.611 119.648 119.070 -0.054 0.000 2.902 44 H HA 0.540 5.091 4.556 -0.007 0.000 0.297 44 H C -1.225 173.953 175.328 -0.251 0.000 1.406 44 H CA -1.199 54.760 56.048 -0.148 0.000 1.134 44 H CB 1.378 31.038 29.762 -0.169 0.000 1.833 44 H HN 0.530 nan 8.280 nan 0.000 0.527 45 E N 0.419 120.440 120.200 -0.298 0.000 2.446 45 E HA 0.367 4.713 4.350 -0.007 0.000 0.276 45 E C -1.470 174.922 176.600 -0.347 0.000 0.969 45 E CA -1.044 55.212 56.400 -0.241 0.000 0.800 45 E CB 2.616 32.312 29.700 -0.007 0.000 1.341 45 E HN 0.646 nan 8.360 nan 0.000 0.460 46 H N 0.580 119.772 119.070 0.203 0.000 2.786 46 H HA 0.369 4.922 4.556 -0.006 0.000 0.284 46 H C 0.167 175.569 175.328 0.123 0.000 1.104 46 H CA -0.049 56.100 56.048 0.168 0.000 1.339 46 H CB 1.682 31.552 29.762 0.180 0.000 1.427 46 H HN 0.741 nan 8.280 nan 0.000 0.497 47 A N 2.246 125.158 122.820 0.155 0.000 1.972 47 A HA -0.148 4.168 4.320 -0.007 0.000 0.219 47 A C 1.183 178.830 177.584 0.104 0.000 1.169 47 A CA 1.463 53.566 52.037 0.110 0.000 0.635 47 A CB 0.106 19.151 19.000 0.074 0.000 0.810 47 A HN 0.487 nan 8.150 nan 0.000 0.446 48 D N -1.808 118.656 120.400 0.107 0.000 2.431 48 D HA 0.183 4.819 4.640 -0.007 0.000 0.213 48 D C 0.084 176.424 176.300 0.067 0.000 1.130 48 D CA 0.594 54.638 54.000 0.073 0.000 0.834 48 D CB 0.696 41.526 40.800 0.050 0.000 0.985 48 D HN 0.293 nan 8.370 nan 0.000 0.504 49 T N -0.105 114.506 114.554 0.095 0.000 2.932 49 T HA 0.191 4.537 4.350 -0.007 0.000 0.318 49 T C -1.612 173.141 174.700 0.088 0.000 1.265 49 T CA -0.722 61.417 62.100 0.065 0.000 1.036 49 T CB 1.758 70.624 68.868 -0.004 0.000 1.209 49 T HN -0.334 nan 8.240 nan 0.000 0.484 50 D N 2.340 122.782 120.400 0.070 0.000 2.362 50 D HA 0.316 4.952 4.640 -0.007 0.000 0.242 50 D C 0.008 176.324 176.300 0.027 0.000 1.132 50 D CA 0.183 54.220 54.000 0.061 0.000 0.907 50 D CB 0.931 41.753 40.800 0.036 0.000 1.195 50 D HN 0.580 nan 8.370 nan 0.000 0.429 51 E N 0.622 120.841 120.200 0.031 0.000 2.246 51 E HA 0.388 4.734 4.350 -0.007 0.000 0.266 51 E C -1.493 175.127 176.600 0.032 0.000 0.880 51 E CA -0.724 55.655 56.400 -0.035 0.000 0.762 51 E CB 1.505 31.166 29.700 -0.064 0.000 1.180 51 E HN 0.051 nan 8.360 nan 0.000 0.416 52 V N 5.029 124.907 119.914 -0.059 0.000 2.439 52 V HA 0.396 4.512 4.120 -0.007 0.000 0.282 52 V C -0.610 175.443 176.094 -0.068 0.000 1.039 52 V CA -0.328 61.969 62.300 -0.006 0.000 0.913 52 V CB 0.748 32.529 31.823 -0.070 0.000 0.983 52 V HN 0.558 nan 8.190 nan 0.000 0.460 53 F N 4.803 124.772 119.950 0.032 0.000 2.482 53 F HA 0.655 5.178 4.527 -0.007 0.000 0.331 53 F C 0.079 175.898 175.800 0.032 0.000 1.115 53 F CA -0.534 57.488 58.000 0.037 0.000 0.955 53 F CB 1.619 40.663 39.000 0.073 0.000 1.136 53 F HN 0.223 nan 8.300 nan 0.000 0.452 54 I N 4.311 124.970 120.570 0.149 0.000 2.447 54 I HA 0.384 4.550 4.170 -0.007 0.000 0.287 54 I C -0.513 175.647 176.117 0.071 0.000 1.023 54 I CA -0.784 60.567 61.300 0.085 0.000 1.083 54 I CB 1.613 39.620 38.000 0.010 0.000 1.245 54 I HN 0.244 nan 8.210 nan 0.000 0.434 58 G N 1.177 109.916 108.800 -0.102 0.000 2.615 58 G HA2 -0.139 3.817 3.960 -0.007 0.000 0.218 58 G HA3 -0.139 3.817 3.960 -0.007 0.000 0.218 58 G C -0.772 174.089 174.900 -0.065 0.000 1.339 58 G CA -0.245 44.802 45.100 -0.088 0.000 0.884 58 G HN 0.605 nan 8.290 nan 0.000 0.559 59 T N 0.569 115.087 114.554 -0.059 0.000 2.809 59 T HA 0.571 4.916 4.350 -0.007 0.000 0.284 59 T C -0.493 174.177 174.700 -0.050 0.000 0.992 59 T CA -0.243 61.829 62.100 -0.046 0.000 0.957 59 T CB 1.636 70.483 68.868 -0.035 0.000 0.942 59 T HN 0.947 nan 8.240 nan 0.000 0.439 60 L N 3.432 124.625 121.223 -0.050 0.000 2.325 60 L HA 0.558 4.894 4.340 -0.007 0.000 0.278 60 L C -0.510 176.314 176.870 -0.077 0.000 1.023 60 L CA -0.185 54.618 54.840 -0.060 0.000 0.811 60 L CB 1.562 43.587 42.059 -0.058 0.000 1.249 60 L HN 0.571 nan 8.230 nan 0.000 0.431 61 Q N 4.859 124.608 119.800 -0.084 0.000 2.345 61 Q HA 0.614 4.950 4.340 -0.007 0.000 0.268 61 Q C -1.407 174.488 176.000 -0.176 0.000 1.054 61 Q CA -0.671 55.068 55.803 -0.106 0.000 0.835 61 Q CB 2.858 31.554 28.738 -0.070 0.000 1.339 61 Q HN 0.579 nan 8.270 nan 0.000 0.447 62 I N 1.404 121.834 120.570 -0.232 0.000 2.439 62 I HA 0.449 4.614 4.170 -0.007 0.000 0.285 62 I C -0.583 175.292 176.117 -0.403 0.000 1.021 62 I CA -0.778 60.285 61.300 -0.395 0.000 1.091 62 I CB 1.870 39.539 38.000 -0.552 0.000 1.242 62 I HN 0.553 nan 8.210 nan 0.000 0.439 63 A N 6.568 129.118 122.820 -0.450 0.000 2.309 63 A HA 0.826 5.142 4.320 -0.007 0.000 0.298 63 A C -0.959 176.406 177.584 -0.364 0.000 1.165 63 A CA 0.004 51.873 52.037 -0.280 0.000 0.821 63 A CB 0.304 19.143 19.000 -0.268 0.000 1.102 63 A HN 0.554 nan 8.150 nan 0.000 0.500 64 F N 0.425 120.507 119.950 0.220 0.000 2.631 64 F HA 0.535 5.058 4.527 -0.008 0.000 0.350 64 F C 1.518 177.537 175.800 0.365 0.000 1.080 64 F CA -0.955 57.250 58.000 0.340 0.000 1.026 64 F CB 0.916 40.015 39.000 0.166 0.000 1.347 64 F HN 0.479 nan 8.300 nan 0.000 0.501 65 R N 0.297 121.037 120.500 0.400 0.000 2.092 65 R HA -0.061 4.275 4.340 -0.007 0.000 0.231 65 R C 0.372 176.748 176.300 0.126 0.000 1.119 65 R CA 1.379 57.555 56.100 0.127 0.000 0.970 65 R CB -0.374 29.918 30.300 -0.014 0.000 0.864 65 R HN 0.587 nan 8.270 nan 0.000 0.440 66 D N 0.055 120.545 120.400 0.149 0.000 2.433 66 D HA 0.059 4.694 4.640 -0.007 0.000 0.211 66 D C 0.355 176.715 176.300 0.101 0.000 1.114 66 D CA 0.204 54.260 54.000 0.094 0.000 0.837 66 D CB 0.801 41.633 40.800 0.052 0.000 0.984 66 D HN 0.341 nan 8.370 nan 0.000 0.505 67 Q N -0.528 119.369 119.800 0.163 0.000 2.687 67 Q HA 0.409 4.745 4.340 -0.007 0.000 0.295 67 Q C -1.614 174.534 176.000 0.248 0.000 0.920 67 Q CA -0.931 54.955 55.803 0.138 0.000 0.766 67 Q CB 1.190 29.956 28.738 0.047 0.000 1.467 67 Q HN -0.297 nan 8.270 nan 0.000 0.415 68 N N 0.359 119.160 118.700 0.169 0.000 2.380 68 N HA 0.729 5.464 4.740 -0.007 0.000 0.290 68 N C -0.942 174.623 175.510 0.092 0.000 1.236 68 N CA -0.568 52.586 53.050 0.175 0.000 0.780 68 N CB 2.097 40.627 38.487 0.071 0.000 1.438 68 N HN 0.722 nan 8.380 nan 0.000 0.491 69 I N -2.766 117.836 120.570 0.054 0.000 2.785 69 I HA 0.680 4.846 4.170 -0.007 0.000 0.302 69 I C -0.908 175.160 176.117 -0.082 0.000 1.069 69 I CA -0.555 60.701 61.300 -0.072 0.000 1.045 69 I CB 2.426 40.268 38.000 -0.263 0.000 1.236 69 I HN 0.137 nan 8.210 nan 0.000 0.429 70 T N 6.191 120.701 114.554 -0.073 0.000 2.812 70 T HA 0.604 4.950 4.350 -0.007 0.000 0.282 70 T C -0.462 174.209 174.700 -0.048 0.000 0.990 70 T CA -0.443 61.623 62.100 -0.056 0.000 0.960 70 T CB 1.500 70.349 68.868 -0.033 0.000 0.948 70 T HN 0.413 nan 8.240 nan 0.000 0.438 71 L N 3.647 124.843 121.223 -0.045 0.000 2.349 71 L HA 0.457 4.793 4.340 -0.007 0.000 0.278 71 L C 0.038 176.899 176.870 -0.014 0.000 0.996 71 L CA -1.015 53.815 54.840 -0.017 0.000 0.825 71 L CB 1.688 43.744 42.059 -0.005 0.000 1.243 71 L HN 0.419 nan 8.230 nan 0.000 0.412 72 Q N 1.656 121.453 119.800 -0.005 0.000 2.185 72 Q HA 0.523 4.859 4.340 -0.007 0.000 0.225 72 Q C 0.043 176.039 176.000 -0.006 0.000 0.983 72 Q CA -0.665 55.132 55.803 -0.010 0.000 0.950 72 Q CB 1.499 30.233 28.738 -0.006 0.000 1.176 72 Q HN 0.682 nan 8.270 nan 0.000 0.510 73 A N -0.137 122.674 122.820 -0.016 0.000 2.540 73 A HA 0.394 4.709 4.320 -0.007 0.000 0.239 73 A C 1.016 178.601 177.584 0.001 0.000 1.061 73 A CA 0.901 52.929 52.037 -0.016 0.000 0.758 73 A CB -0.755 18.228 19.000 -0.028 0.000 0.991 73 A HN 0.994 nan 8.150 nan 0.000 0.502 74 G N 1.717 110.522 108.800 0.009 0.000 2.182 74 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.248 74 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.248 74 G C -0.159 174.759 174.900 0.030 0.000 1.042 74 G CA 0.642 45.755 45.100 0.022 0.000 0.775 74 G HN 0.957 nan 8.290 nan 0.000 0.501 78 V N 6.989 126.577 119.914 -0.542 0.000 2.328 78 V HA 0.405 4.521 4.120 -0.007 0.000 0.278 78 V C 0.072 175.968 176.094 -0.330 0.000 1.021 78 V CA -0.566 61.561 62.300 -0.289 0.000 0.838 78 V CB 1.086 32.759 31.823 -0.251 0.000 0.999 78 V HN 0.569 nan 8.190 nan 0.000 0.447 79 I N 7.897 128.527 120.570 0.100 0.000 2.379 79 I HA 0.238 4.404 4.170 -0.007 0.000 0.290 79 I C -2.093 174.092 176.117 0.113 0.000 1.063 79 I CA -1.572 59.862 61.300 0.223 0.000 1.351 79 I CB 1.275 39.375 38.000 0.166 0.000 1.410 79 I HN 0.387 nan 8.210 nan 0.000 0.505 80 P HA 0.040 nan 4.420 nan 0.000 0.269 80 P C -0.925 176.450 177.300 0.125 0.000 1.215 80 P CA -0.581 62.561 63.100 0.070 0.000 0.780 80 P CB 0.392 32.118 31.700 0.044 0.000 0.898 81 K N 1.002 121.467 120.400 0.108 0.000 2.485 81 K HA 0.252 4.568 4.320 -0.007 0.000 0.277 81 K C 0.995 177.675 176.600 0.134 0.000 0.990 81 K CA 0.228 56.595 56.287 0.134 0.000 0.994 81 K CB -0.879 31.682 32.500 0.101 0.000 0.906 81 K HN 0.725 nan 8.250 nan 0.000 0.488 82 G N 0.940 109.833 108.800 0.155 0.000 2.184 82 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.264 82 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.264 82 G C -0.026 174.966 174.900 0.153 0.000 0.975 82 G CA 0.149 45.327 45.100 0.130 0.000 0.642 82 G HN 0.519 nan 8.290 nan 0.000 0.536 83 V N 1.451 121.492 119.914 0.213 0.000 2.408 83 V HA 0.368 4.484 4.120 -0.007 0.000 0.267 83 V C 0.833 177.161 176.094 0.389 0.000 1.047 83 V CA -0.399 62.070 62.300 0.281 0.000 0.937 83 V CB 1.559 33.570 31.823 0.313 0.000 0.999 83 V HN 0.444 nan 8.190 nan 0.000 0.472 84 E N 5.954 126.338 120.200 0.308 0.000 2.384 84 E HA 0.225 4.571 4.350 -0.007 0.000 0.266 84 E C -0.521 176.322 176.600 0.405 0.000 1.012 84 E CA -0.175 56.381 56.400 0.260 0.000 0.901 84 E CB 0.431 30.232 29.700 0.168 0.000 0.967 84 E HN 0.920 nan 8.360 nan 0.000 0.435 85 H N 2.010 121.131 119.070 0.086 0.000 3.014 85 H HA 0.406 4.958 4.556 -0.007 0.000 0.337 85 H C -1.566 173.543 175.328 -0.364 0.000 1.320 85 H CA -1.220 54.695 56.048 -0.222 0.000 1.128 85 H CB 1.040 30.465 29.762 -0.562 0.000 1.862 85 H HN 0.426 nan 8.280 nan 0.000 0.536 86 K N 2.082 122.078 120.400 -0.674 0.000 2.705 86 K HA 0.359 4.675 4.320 -0.007 0.000 0.238 86 K C -3.054 173.329 176.600 -0.362 0.000 0.996 86 K CA -1.529 54.363 56.287 -0.658 0.000 1.007 86 K CB 1.761 33.371 32.500 -1.483 0.000 1.206 86 K HN 0.253 nan 8.250 nan 0.000 0.488 90 K N 1.122 121.532 120.400 0.017 0.000 2.097 90 K HA 0.072 4.388 4.320 -0.007 0.000 0.206 90 K C 0.571 177.182 176.600 0.018 0.000 1.049 90 K CA 2.003 58.303 56.287 0.022 0.000 0.933 90 K CB -0.213 32.293 32.500 0.010 0.000 0.717 90 K HN 0.796 nan 8.250 nan 0.000 0.442 91 E N -0.091 120.106 120.200 -0.005 0.000 2.339 91 E HA 0.230 4.575 4.350 -0.007 0.000 0.262 91 E C -0.970 175.599 176.600 -0.050 0.000 0.934 91 E CA -0.904 55.487 56.400 -0.016 0.000 0.802 91 E CB 1.085 30.769 29.700 -0.028 0.000 1.275 91 E HN 0.327 nan 8.360 nan 0.000 0.427 92 E N 0.732 120.898 120.200 -0.057 0.000 2.652 92 E HA -0.066 4.280 4.350 -0.007 0.000 0.255 92 E C -0.795 175.694 176.600 -0.186 0.000 0.952 92 E CA 0.603 56.925 56.400 -0.131 0.000 0.947 92 E CB 0.399 30.042 29.700 -0.095 0.000 0.912 92 E HN 0.328 nan 8.360 nan 0.000 0.489 93 C N 5.110 124.248 119.300 -0.270 0.000 2.482 93 C HA 0.401 4.857 4.460 -0.007 0.000 0.317 93 C C -0.710 174.094 174.990 -0.309 0.000 1.197 93 C CA -0.800 58.070 59.018 -0.246 0.000 1.432 93 C CB 0.645 28.271 27.740 -0.191 0.000 2.062 93 C HN 0.614 nan 8.230 nan 0.000 0.471 94 K N 6.204 126.406 120.400 -0.331 0.000 2.293 94 K HA 0.686 5.002 4.320 -0.007 0.000 0.267 94 K C -0.297 176.199 176.600 -0.174 0.000 1.010 94 K CA -0.137 55.875 56.287 -0.458 0.000 0.875 94 K CB 1.177 33.066 32.500 -1.018 0.000 1.106 94 K HN 0.781 nan 8.250 nan 0.000 0.450 98 I N 5.566 125.922 120.570 -0.357 0.000 2.447 98 I HA 0.530 4.696 4.170 -0.007 0.000 0.287 98 I C -0.604 175.371 176.117 -0.238 0.000 1.023 98 I CA -0.217 60.824 61.300 -0.431 0.000 1.083 98 I CB 1.960 39.593 38.000 -0.612 0.000 1.245 98 I HN 0.616 nan 8.210 nan 0.000 0.434 99 E N 5.957 126.072 120.200 -0.142 0.000 2.409 99 E HA 0.484 4.830 4.350 -0.007 0.000 0.280 99 E C -3.112 173.347 176.600 -0.236 0.000 1.079 99 E CA -2.127 54.213 56.400 -0.099 0.000 0.840 99 E CB 1.703 31.272 29.700 -0.219 0.000 1.309 99 E HN 0.062 nan 8.360 nan 0.000 0.447 100 P HA 0.050 nan 4.420 nan 0.000 0.269 100 P C -0.461 176.637 177.300 -0.337 0.000 1.209 100 P CA -0.169 62.467 63.100 -0.774 0.000 0.776 100 P CB 0.530 31.820 31.700 -0.682 0.000 0.876 101 R N 0.000 120.350 120.500 -0.250 0.000 2.786 101 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 101 R CA 0.000 56.025 56.100 -0.125 0.000 0.921 101 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535