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 1cje_1_C DATA FIRST_RESID 6 DATA SEQUENCE KITVHFINRD GETLTTKGKI GDSLLDVVVQ NNLDIDGFGA CEGTLACSTC DATA SEQUENCE HLIFEQHIFE KLEAITDEEN DMLDLAYGLT DRSRLGCQIC LTKAMDNMTV DATA SEQUENCE RVPDAV 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.601 176.600 0.002 0.000 0.988 6 K CA 0.000 56.291 56.287 0.006 0.000 0.838 6 K CB 0.000 32.503 32.500 0.004 0.000 1.064 7 I N -1.972 118.599 120.570 0.002 0.000 3.138 7 I HA 0.358 4.524 4.170 -0.007 0.000 0.288 7 I C 0.212 176.312 176.117 -0.027 0.000 1.148 7 I CA -0.038 61.259 61.300 -0.006 0.000 1.315 7 I CB 0.585 38.585 38.000 0.000 0.000 1.426 7 I HN -0.015 nan 8.210 nan 0.000 0.615 8 T N 2.869 117.388 114.554 -0.058 0.000 2.902 8 T HA 0.597 4.942 4.350 -0.007 0.000 0.283 8 T C -0.308 174.251 174.700 -0.235 0.000 1.009 8 T CA -0.454 61.564 62.100 -0.137 0.000 1.051 8 T CB 1.830 70.598 68.868 -0.166 0.000 0.999 8 T HN 0.443 nan 8.240 nan 0.000 0.474 9 V N 3.363 123.112 119.914 -0.275 0.000 2.709 9 V HA 0.365 4.480 4.120 -0.007 0.000 0.308 9 V C -0.810 175.058 176.094 -0.377 0.000 1.062 9 V CA -0.989 61.121 62.300 -0.316 0.000 0.901 9 V CB 1.804 33.531 31.823 -0.161 0.000 1.003 9 V HN 0.865 nan 8.190 nan 0.000 0.425 10 H N 4.315 123.295 119.070 -0.150 0.000 2.581 10 H HA 0.468 5.023 4.556 -0.003 0.000 0.308 10 H C -1.089 174.118 175.328 -0.201 0.000 1.040 10 H CA -0.337 55.668 56.048 -0.072 0.000 1.231 10 H CB 1.020 30.748 29.762 -0.057 0.000 1.396 10 H HN 0.425 nan 8.280 nan 0.000 0.467 11 F N 2.826 122.775 119.950 -0.002 0.000 2.399 11 F HA 0.263 4.787 4.527 -0.006 0.000 0.334 11 F C 0.595 176.372 175.800 -0.039 0.000 1.097 11 F CA -0.777 57.185 58.000 -0.063 0.000 1.076 11 F CB 1.323 40.251 39.000 -0.120 0.000 1.162 11 F HN 0.325 nan 8.300 nan 0.000 0.495 12 I N 3.181 123.813 120.570 0.103 0.000 2.359 12 I HA 0.177 4.343 4.170 -0.007 0.000 0.284 12 I C -0.060 176.091 176.117 0.056 0.000 1.018 12 I CA -0.651 60.682 61.300 0.054 0.000 1.173 12 I CB 0.592 38.595 38.000 0.005 0.000 1.326 12 I HN 0.549 nan 8.210 nan 0.000 0.462 13 N N 4.654 123.385 118.700 0.052 0.000 2.399 13 N HA 0.149 4.885 4.740 -0.007 0.000 0.250 13 N C 1.230 176.759 175.510 0.030 0.000 1.272 13 N CA -0.038 53.035 53.050 0.038 0.000 0.928 13 N CB 1.050 39.548 38.487 0.018 0.000 1.158 13 N HN 0.331 nan 8.380 nan 0.000 0.463 14 R N -0.104 120.417 120.500 0.035 0.000 2.249 14 R HA -0.126 4.210 4.340 -0.007 0.000 0.230 14 R C 0.518 176.833 176.300 0.025 0.000 1.121 14 R CA 1.399 57.519 56.100 0.034 0.000 0.997 14 R CB -0.340 29.986 30.300 0.044 0.000 0.867 14 R HN 0.692 nan 8.270 nan 0.000 0.465 15 D N -0.789 119.622 120.400 0.019 0.000 2.355 15 D HA -0.017 4.619 4.640 -0.007 0.000 0.218 15 D C 1.235 177.541 176.300 0.011 0.000 1.004 15 D CA 0.998 55.006 54.000 0.014 0.000 0.880 15 D CB 0.211 41.017 40.800 0.010 0.000 0.911 15 D HN 0.286 nan 8.370 nan 0.000 0.528 16 G N 0.095 108.902 108.800 0.012 0.000 2.175 16 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.244 16 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.244 16 G C 0.021 174.926 174.900 0.008 0.000 0.982 16 G CA -0.057 45.048 45.100 0.008 0.000 0.641 16 G HN 0.348 nan 8.290 nan 0.000 0.527 17 E N 0.985 121.192 120.200 0.011 0.000 2.301 17 E HA 0.480 4.826 4.350 -0.007 0.000 0.275 17 E C 0.337 176.952 176.600 0.024 0.000 1.030 17 E CA 0.133 56.541 56.400 0.013 0.000 0.852 17 E CB 1.498 31.203 29.700 0.009 0.000 1.060 17 E HN 0.222 nan 8.360 nan 0.000 0.401 18 T N 2.763 117.334 114.554 0.028 0.000 2.856 18 T HA 0.482 4.828 4.350 -0.007 0.000 0.292 18 T C -0.319 174.422 174.700 0.068 0.000 0.980 18 T CA -0.565 61.567 62.100 0.053 0.000 1.091 18 T CB 0.103 68.995 68.868 0.040 0.000 0.936 18 T HN 0.243 nan 8.240 nan 0.000 0.503 19 L N 4.936 126.224 121.223 0.108 0.000 2.342 19 L HA 0.393 4.729 4.340 -0.007 0.000 0.276 19 L C 0.297 177.267 176.870 0.166 0.000 0.997 19 L CA -0.900 53.992 54.840 0.087 0.000 0.838 19 L CB 1.973 44.038 42.059 0.011 0.000 1.224 19 L HN 0.630 nan 8.230 nan 0.000 0.416 20 T N 1.134 115.772 114.554 0.140 0.000 2.882 20 T HA 0.530 4.875 4.350 -0.007 0.000 0.287 20 T C 0.034 174.771 174.700 0.061 0.000 0.992 20 T CA -0.159 62.027 62.100 0.144 0.000 1.076 20 T CB 1.956 70.933 68.868 0.182 0.000 0.961 20 T HN 0.636 nan 8.240 nan 0.000 0.490 21 T N 1.652 116.229 114.554 0.038 0.000 2.787 21 T HA 0.507 4.852 4.350 -0.007 0.000 0.297 21 T C -1.736 172.961 174.700 -0.004 0.000 1.221 21 T CA -0.909 61.199 62.100 0.013 0.000 1.006 21 T CB 1.191 70.059 68.868 -0.001 0.000 1.328 21 T HN 0.267 nan 8.240 nan 0.000 0.509 22 K N 1.088 121.484 120.400 -0.006 0.000 2.221 22 K HA 0.707 5.023 4.320 -0.007 0.000 0.258 22 K C -0.116 176.488 176.600 0.007 0.000 0.944 22 K CA -0.627 55.656 56.287 -0.006 0.000 0.823 22 K CB 1.685 34.180 32.500 -0.008 0.000 1.113 22 K HN 0.840 nan 8.250 nan 0.000 0.431 23 G N 1.224 110.032 108.800 0.013 0.000 2.660 23 G HA2 0.404 4.359 3.960 -0.007 0.000 0.294 23 G HA3 0.404 4.359 3.960 -0.007 0.000 0.294 23 G C -1.386 173.526 174.900 0.020 0.000 1.369 23 G CA -0.574 44.540 45.100 0.024 0.000 0.912 23 G HN 0.369 nan 8.290 nan 0.000 0.479 24 K N 1.102 121.515 120.400 0.022 0.000 2.138 24 K HA 0.510 4.825 4.320 -0.007 0.000 0.263 24 K C 1.040 177.655 176.600 0.025 0.000 0.965 24 K CA -0.793 55.505 56.287 0.020 0.000 0.868 24 K CB 1.074 33.584 32.500 0.017 0.000 1.083 24 K HN 0.574 nan 8.250 nan 0.000 0.443 25 I N 0.703 121.286 120.570 0.022 0.000 2.948 25 I HA 0.105 4.271 4.170 -0.007 0.000 0.290 25 I C 0.917 177.049 176.117 0.025 0.000 1.226 25 I CA 0.813 62.127 61.300 0.024 0.000 1.413 25 I CB 0.210 38.222 38.000 0.019 0.000 1.352 25 I HN 0.958 nan 8.210 nan 0.000 0.597 26 G N 3.297 112.114 108.800 0.028 0.000 2.299 26 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.237 26 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.237 26 G C -0.032 174.890 174.900 0.035 0.000 1.027 26 G CA 0.301 45.417 45.100 0.027 0.000 0.619 26 G HN 0.788 nan 8.290 nan 0.000 0.513 27 D N 1.359 121.783 120.400 0.040 0.000 2.382 27 D HA 0.510 5.146 4.640 -0.007 0.000 0.245 27 D C 1.037 177.379 176.300 0.070 0.000 1.120 27 D CA 0.778 54.808 54.000 0.051 0.000 0.890 27 D CB 1.366 42.196 40.800 0.049 0.000 1.201 27 D HN 0.582 nan 8.370 nan 0.000 0.433 28 S N 1.672 117.421 115.700 0.081 0.000 2.617 28 S HA 0.179 4.644 4.470 -0.007 0.000 0.269 28 S C 1.372 176.060 174.600 0.146 0.000 1.292 28 S CA -0.712 57.555 58.200 0.111 0.000 1.010 28 S CB 0.688 63.952 63.200 0.107 0.000 0.944 28 S HN 0.465 nan 8.310 nan 0.000 0.536 29 L N 1.485 122.828 121.223 0.200 0.000 2.265 29 L HA -0.031 4.304 4.340 -0.007 0.000 0.215 29 L C 2.341 179.368 176.870 0.263 0.000 1.117 29 L CA 0.795 55.787 54.840 0.253 0.000 0.782 29 L CB -0.441 41.805 42.059 0.311 0.000 0.914 29 L HN 0.742 nan 8.230 nan 0.000 0.441 30 L N -0.611 120.781 121.223 0.282 0.000 2.072 30 L HA -0.182 4.154 4.340 -0.007 0.000 0.205 30 L C 2.121 179.082 176.870 0.152 0.000 1.079 30 L CA 1.277 56.306 54.840 0.316 0.000 0.752 30 L CB -0.279 41.949 42.059 0.282 0.000 0.906 30 L HN 0.302 nan 8.230 nan 0.000 0.436 31 D N -0.377 120.092 120.400 0.115 0.000 2.158 31 D HA -0.190 4.446 4.640 -0.007 0.000 0.197 31 D C 2.201 178.521 176.300 0.034 0.000 0.995 31 D CA 1.460 55.500 54.000 0.066 0.000 0.846 31 D CB -0.058 40.778 40.800 0.061 0.000 0.941 31 D HN 0.248 nan 8.370 nan 0.000 0.456 32 V N 0.812 120.753 119.914 0.045 0.000 2.427 32 V HA -0.182 3.934 4.120 -0.007 0.000 0.248 32 V C 2.663 178.685 176.094 -0.120 0.000 1.051 32 V CA 0.910 63.214 62.300 0.007 0.000 1.048 32 V CB -0.377 31.510 31.823 0.106 0.000 0.666 32 V HN 0.053 nan 8.190 nan 0.000 0.456 33 V N 0.571 120.372 119.914 -0.189 0.000 2.453 33 V HA -0.167 3.949 4.120 -0.007 0.000 0.247 33 V C 2.485 178.466 176.094 -0.189 0.000 1.048 33 V CA 1.995 64.081 62.300 -0.356 0.000 1.049 33 V CB -0.255 31.261 31.823 -0.512 0.000 0.672 33 V HN 0.559 nan 8.190 nan 0.000 0.457 34 V N -1.633 118.236 119.914 -0.075 0.000 2.331 34 V HA -0.172 3.944 4.120 -0.007 0.000 0.242 34 V C 2.087 178.158 176.094 -0.039 0.000 1.034 34 V CA 1.404 63.683 62.300 -0.035 0.000 1.027 34 V CB -1.127 30.704 31.823 0.013 0.000 0.667 34 V HN 0.480 nan 8.190 nan 0.000 0.457 35 Q N 0.972 120.754 119.800 -0.029 0.000 2.443 35 Q HA -0.076 4.259 4.340 -0.007 0.000 0.213 35 Q C 1.174 177.150 176.000 -0.040 0.000 0.982 35 Q CA 1.370 57.159 55.803 -0.024 0.000 0.894 35 Q CB -0.258 28.474 28.738 -0.010 0.000 0.947 35 Q HN 0.722 nan 8.270 nan 0.000 0.480 36 N N 0.097 118.756 118.700 -0.069 0.000 2.159 36 N HA -0.011 4.725 4.740 -0.007 0.000 0.217 36 N C -0.506 174.945 175.510 -0.099 0.000 1.223 36 N CA 0.020 53.021 53.050 -0.082 0.000 0.896 36 N CB 0.519 38.945 38.487 -0.102 0.000 1.064 36 N HN 0.122 nan 8.380 nan 0.000 0.518 37 N N 1.362 120.002 118.700 -0.099 0.000 2.667 37 N HA -0.183 4.552 4.740 -0.007 0.000 0.263 37 N C -1.027 174.406 175.510 -0.129 0.000 1.038 37 N CA 0.256 53.249 53.050 -0.095 0.000 0.749 37 N CB -1.282 37.169 38.487 -0.060 0.000 0.892 37 N HN 0.278 nan 8.380 nan 0.000 0.546 38 L N 0.234 121.333 121.223 -0.207 0.000 2.397 38 L HA 0.144 4.480 4.340 -0.007 0.000 0.271 38 L C 0.960 177.718 176.870 -0.187 0.000 1.148 38 L CA -0.397 54.294 54.840 -0.248 0.000 0.825 38 L CB 0.461 42.245 42.059 -0.458 0.000 1.117 38 L HN 0.316 nan 8.230 nan 0.000 0.456 39 D N 3.910 124.228 120.400 -0.136 0.000 2.600 39 D HA 0.221 4.857 4.640 -0.007 0.000 0.226 39 D C -0.441 175.809 176.300 -0.082 0.000 1.119 39 D CA 0.186 54.135 54.000 -0.086 0.000 1.051 39 D CB -0.279 40.487 40.800 -0.056 0.000 1.106 39 D HN 0.238 nan 8.370 nan 0.000 0.491 40 I N 2.192 122.708 120.570 -0.089 0.000 2.437 40 I HA 0.143 4.309 4.170 -0.007 0.000 0.279 40 I C -0.066 176.083 176.117 0.054 0.000 1.028 40 I CA -1.057 60.217 61.300 -0.043 0.000 1.142 40 I CB 1.212 39.118 38.000 -0.157 0.000 1.266 40 I HN -0.011 nan 8.210 nan 0.000 0.461 41 D N 5.796 126.228 120.400 0.052 0.000 2.793 41 D HA -0.056 4.579 4.640 -0.007 0.000 0.230 41 D C 1.359 177.718 176.300 0.098 0.000 1.139 41 D CA 1.321 55.358 54.000 0.060 0.000 0.838 41 D CB 0.537 41.364 40.800 0.044 0.000 1.149 41 D HN 0.912 nan 8.370 nan 0.000 0.526 42 G N 3.217 112.065 108.800 0.079 0.000 2.422 42 G HA2 -0.318 3.637 3.960 -0.007 0.000 0.301 42 G HA3 -0.318 3.637 3.960 -0.007 0.000 0.301 42 G C 0.228 175.191 174.900 0.106 0.000 0.981 42 G CA 0.039 45.183 45.100 0.073 0.000 0.994 42 G HN 0.477 nan 8.290 nan 0.000 0.514 43 F N 0.680 120.633 119.950 0.005 0.000 2.438 43 F HA 0.487 5.009 4.527 -0.008 0.000 0.356 43 F C 1.134 176.946 175.800 0.020 0.000 1.099 43 F CA 0.212 58.224 58.000 0.019 0.000 1.185 43 F CB 1.043 40.046 39.000 0.005 0.000 1.115 43 F HN 0.921 nan 8.300 nan 0.000 0.526 44 G N 4.502 113.114 108.800 -0.314 0.000 2.291 44 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.271 44 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.271 44 G C 0.801 175.682 174.900 -0.032 0.000 1.099 44 G CA 0.226 45.254 45.100 -0.121 0.000 0.919 44 G HN 1.354 nan 8.290 nan 0.000 0.496 45 A N -0.344 122.440 122.820 -0.060 0.000 1.884 45 A HA -0.140 4.176 4.320 -0.007 0.000 0.219 45 A C 2.870 180.446 177.584 -0.013 0.000 1.197 45 A CA 2.859 54.882 52.037 -0.024 0.000 0.637 45 A CB -1.126 17.856 19.000 -0.031 0.000 0.827 45 A HN 2.085 nan 8.150 nan 0.000 0.450 46 C N -1.580 117.707 119.300 -0.022 0.000 2.576 46 C HA 0.384 4.840 4.460 -0.007 0.000 0.267 46 C C 0.713 175.704 174.990 0.001 0.000 1.364 46 C CA 0.348 59.360 59.018 -0.010 0.000 1.723 46 C CB -1.612 26.120 27.740 -0.013 0.000 1.778 46 C HN 0.661 nan 8.230 nan 0.000 0.572 47 E N 0.241 120.445 120.200 0.007 0.000 2.298 47 E HA -0.102 4.243 4.350 -0.007 0.000 0.235 47 E C 0.870 177.487 176.600 0.029 0.000 1.167 47 E CA 0.578 56.993 56.400 0.026 0.000 0.708 47 E CB -1.845 27.870 29.700 0.025 0.000 1.236 47 E HN 1.430 nan 8.360 nan 0.000 0.386 48 G N 0.110 108.926 108.800 0.026 0.000 2.246 48 G HA2 -0.353 3.603 3.960 -0.007 0.000 0.273 48 G HA3 -0.353 3.603 3.960 -0.007 0.000 0.273 48 G C 0.406 175.318 174.900 0.020 0.000 1.055 48 G CA 0.711 45.830 45.100 0.032 0.000 0.851 48 G HN 0.355 nan 8.290 nan 0.000 0.500 49 T N 0.079 114.638 114.554 0.010 0.000 3.182 49 T HA 0.320 4.665 4.350 -0.007 0.000 0.277 49 T C 1.030 175.731 174.700 0.001 0.000 1.013 49 T CA 0.182 62.286 62.100 0.006 0.000 0.900 49 T CB 0.176 69.046 68.868 0.004 0.000 1.098 49 T HN 1.107 nan 8.240 nan 0.000 0.543 50 L N 1.481 122.704 121.223 -0.000 0.000 3.833 50 L HA -0.268 4.067 4.340 -0.007 0.000 0.447 50 L C 0.964 177.828 176.870 -0.008 0.000 1.213 50 L CA 0.762 55.599 54.840 -0.005 0.000 0.801 50 L CB -1.210 40.849 42.059 -0.002 0.000 1.676 50 L HN 0.414 nan 8.230 nan 0.000 0.883 51 A N -1.521 121.292 122.820 -0.011 0.000 2.585 51 A HA 0.595 4.911 4.320 -0.007 0.000 0.266 51 A C 0.709 178.284 177.584 -0.016 0.000 1.178 51 A CA 0.379 52.410 52.037 -0.011 0.000 0.966 51 A CB 0.070 19.065 19.000 -0.008 0.000 1.170 51 A HN 0.980 nan 8.150 nan 0.000 0.558 52 C N -2.554 116.732 119.300 -0.024 0.000 3.311 52 C HA 0.847 5.303 4.460 -0.007 0.000 0.366 52 C C 0.840 175.808 174.990 -0.036 0.000 1.694 52 C CA 0.311 59.311 59.018 -0.029 0.000 1.244 52 C CB 1.220 28.937 27.740 -0.039 0.000 2.038 52 C HN 0.630 nan 8.230 nan 0.000 0.436 53 S N -1.634 114.046 115.700 -0.034 0.000 2.900 53 S HA 0.119 4.585 4.470 -0.007 0.000 0.253 53 S C 0.799 175.385 174.600 -0.024 0.000 1.029 53 S CA 0.698 58.884 58.200 -0.023 0.000 1.096 53 S CB -0.673 62.529 63.200 0.004 0.000 1.067 53 S HN 1.362 nan 8.310 nan 0.000 0.610 54 T N -0.692 113.804 114.554 -0.097 0.000 3.118 54 T HA -0.035 4.311 4.350 -0.007 0.000 0.260 54 T C 1.794 176.188 174.700 -0.509 0.000 1.139 54 T CA 0.764 62.761 62.100 -0.172 0.000 1.085 54 T CB -1.122 67.659 68.868 -0.143 0.000 0.934 54 T HN 0.759 nan 8.240 nan 0.000 0.518 55 C N 0.025 118.990 119.300 -0.559 0.000 2.697 55 C HA 0.340 4.795 4.460 -0.007 0.000 0.267 55 C C 1.313 176.155 174.990 -0.246 0.000 1.278 55 C CA -1.416 56.982 59.018 -1.034 0.000 1.708 55 C CB -2.391 25.058 27.740 -0.484 0.000 1.860 55 C HN 0.696 nan 8.230 nan 0.000 0.589 56 H N 1.289 120.280 119.070 -0.132 0.000 3.209 56 H HA 0.212 4.764 4.556 -0.007 0.000 0.297 56 H C -0.743 174.703 175.328 0.196 0.000 0.936 56 H CA 0.456 56.545 56.048 0.069 0.000 1.392 56 H CB 0.191 29.990 29.762 0.061 0.000 1.349 56 H HN 0.532 nan 8.280 nan 0.000 0.568 57 L N 6.638 128.164 121.223 0.506 0.000 2.422 57 L HA 0.367 4.702 4.340 -0.007 0.000 0.264 57 L C -0.576 176.445 176.870 0.253 0.000 0.984 57 L CA -0.878 54.099 54.840 0.229 0.000 0.819 57 L CB 2.229 44.366 42.059 0.130 0.000 1.330 57 L HN 0.600 nan 8.230 nan 0.000 0.410 58 I N 2.091 122.659 120.570 -0.004 0.000 2.336 58 I HA 0.354 4.519 4.170 -0.007 0.000 0.292 58 I C -0.660 175.427 176.117 -0.049 0.000 0.991 58 I CA -0.243 61.097 61.300 0.067 0.000 1.227 58 I CB 1.060 39.038 38.000 -0.037 0.000 1.366 58 I HN 0.283 nan 8.210 nan 0.000 0.466 59 F N 3.486 123.425 119.950 -0.019 0.000 2.461 59 F HA 0.421 4.943 4.527 -0.009 0.000 0.332 59 F C 0.783 176.552 175.800 -0.053 0.000 1.073 59 F CA -0.840 57.156 58.000 -0.006 0.000 1.017 59 F CB 0.650 39.725 39.000 0.125 0.000 1.301 59 F HN 0.372 nan 8.300 nan 0.000 0.492 60 E N 0.341 120.636 120.200 0.158 0.000 2.343 60 E HA 0.059 4.404 4.350 -0.007 0.000 0.269 60 E C 0.582 177.238 176.600 0.093 0.000 1.047 60 E CA -0.441 56.001 56.400 0.069 0.000 0.874 60 E CB 0.861 30.564 29.700 0.004 0.000 1.033 60 E HN 0.459 nan 8.360 nan 0.000 0.409 61 Q N 1.505 121.374 119.800 0.115 0.000 2.061 61 Q HA -0.199 4.136 4.340 -0.007 0.000 0.204 61 Q C 2.005 178.108 176.000 0.171 0.000 0.984 61 Q CA 1.633 57.531 55.803 0.159 0.000 0.846 61 Q CB -0.331 28.486 28.738 0.131 0.000 0.902 61 Q HN 0.688 nan 8.270 nan 0.000 0.421 62 H N -0.893 118.247 119.070 0.116 0.000 2.456 62 H HA -0.045 4.507 4.556 -0.007 0.000 0.296 62 H C 1.705 177.091 175.328 0.097 0.000 1.079 62 H CA 0.915 57.017 56.048 0.090 0.000 1.322 62 H CB -0.004 29.796 29.762 0.062 0.000 1.388 62 H HN 0.150 nan 8.280 nan 0.000 0.538 63 I N 0.178 120.487 120.570 -0.435 0.000 2.429 63 I HA -0.130 4.036 4.170 -0.007 0.000 0.247 63 I C 2.471 178.560 176.117 -0.046 0.000 1.099 63 I CA 0.276 61.440 61.300 -0.226 0.000 1.422 63 I CB -1.285 36.604 38.000 -0.186 0.000 1.112 63 I HN 0.090 nan 8.210 nan 0.000 0.430 64 F N 3.064 122.942 119.950 -0.119 0.000 2.043 64 F HA -0.303 4.220 4.527 -0.006 0.000 0.297 64 F C 2.521 178.239 175.800 -0.136 0.000 1.118 64 F CA 2.378 60.284 58.000 -0.156 0.000 1.202 64 F CB -0.387 38.578 39.000 -0.059 0.000 0.965 64 F HN 0.300 nan 8.300 nan 0.000 0.482 65 E N -0.629 119.526 120.200 -0.075 0.000 2.409 65 E HA -0.166 4.179 4.350 -0.007 0.000 0.198 65 E C 1.625 178.125 176.600 -0.167 0.000 1.024 65 E CA 0.848 57.154 56.400 -0.158 0.000 0.861 65 E CB -0.347 29.362 29.700 0.016 0.000 0.788 65 E HN 0.380 nan 8.360 nan 0.000 0.521 66 K N 0.820 121.136 120.400 -0.141 0.000 2.211 66 K HA 0.164 4.479 4.320 -0.007 0.000 0.201 66 K C 1.175 177.680 176.600 -0.158 0.000 1.052 66 K CA 0.030 56.252 56.287 -0.108 0.000 0.973 66 K CB -0.027 32.443 32.500 -0.050 0.000 0.766 66 K HN 0.192 nan 8.250 nan 0.000 0.466 67 L N 2.316 123.391 121.223 -0.247 0.000 2.536 67 L HA -0.086 4.250 4.340 -0.007 0.000 0.294 67 L C 1.025 177.755 176.870 -0.233 0.000 1.257 67 L CA 0.207 54.883 54.840 -0.273 0.000 0.850 67 L CB -0.054 41.735 42.059 -0.450 0.000 1.105 67 L HN 0.235 nan 8.230 nan 0.000 0.517 68 E N 0.899 120.995 120.200 -0.173 0.000 2.436 68 E HA 0.153 4.499 4.350 -0.007 0.000 0.262 68 E C -0.098 176.410 176.600 -0.153 0.000 1.063 68 E CA -0.290 56.032 56.400 -0.131 0.000 0.944 68 E CB 0.788 30.434 29.700 -0.090 0.000 0.950 68 E HN 0.627 nan 8.360 nan 0.000 0.444 69 A N 4.359 127.108 122.820 -0.119 0.000 2.546 69 A HA 0.016 4.332 4.320 -0.007 0.000 0.243 69 A C 0.164 177.686 177.584 -0.103 0.000 1.063 69 A CA 0.179 52.147 52.037 -0.114 0.000 0.757 69 A CB -0.016 18.936 19.000 -0.080 0.000 0.991 69 A HN 0.685 nan 8.150 nan 0.000 0.503 70 I N 2.795 123.299 120.570 -0.110 0.000 2.474 70 I HA 0.273 4.439 4.170 -0.007 0.000 0.287 70 I C 1.096 177.180 176.117 -0.054 0.000 1.048 70 I CA -0.043 61.208 61.300 -0.083 0.000 1.383 70 I CB 1.084 39.035 38.000 -0.082 0.000 1.412 70 I HN 0.875 nan 8.210 nan 0.000 0.531 71 T N 2.153 116.683 114.554 -0.041 0.000 2.874 71 T HA 0.204 4.550 4.350 -0.007 0.000 0.281 71 T C 0.777 175.462 174.700 -0.024 0.000 0.994 71 T CA -0.698 61.384 62.100 -0.030 0.000 1.015 71 T CB 1.175 70.029 68.868 -0.024 0.000 1.028 71 T HN 0.573 nan 8.240 nan 0.000 0.523 72 D N 0.632 121.021 120.400 -0.019 0.000 2.219 72 D HA -0.068 4.567 4.640 -0.007 0.000 0.205 72 D C 1.732 178.023 176.300 -0.014 0.000 0.970 72 D CA 1.044 55.035 54.000 -0.016 0.000 0.851 72 D CB 0.072 40.864 40.800 -0.013 0.000 0.943 72 D HN 0.659 nan 8.370 nan 0.000 0.488 73 E N 1.190 121.382 120.200 -0.014 0.000 2.017 73 E HA -0.163 4.182 4.350 -0.007 0.000 0.193 73 E C 1.956 178.548 176.600 -0.013 0.000 0.997 73 E CA 0.853 57.246 56.400 -0.012 0.000 0.804 73 E CB -0.273 29.421 29.700 -0.010 0.000 0.757 73 E HN 0.379 nan 8.360 nan 0.000 0.448 74 E N 0.247 120.438 120.200 -0.014 0.000 2.150 74 E HA -0.207 4.138 4.350 -0.007 0.000 0.193 74 E C 1.813 178.402 176.600 -0.019 0.000 0.985 74 E CA 1.011 57.403 56.400 -0.014 0.000 0.814 74 E CB -0.021 29.671 29.700 -0.013 0.000 0.752 74 E HN 0.109 nan 8.360 nan 0.000 0.466 75 N N 0.777 119.466 118.700 -0.019 0.000 2.106 75 N HA -0.157 4.579 4.740 -0.007 0.000 0.188 75 N C 1.325 176.823 175.510 -0.020 0.000 1.029 75 N CA 1.815 54.854 53.050 -0.018 0.000 0.848 75 N CB -0.048 38.429 38.487 -0.015 0.000 1.007 75 N HN 0.128 nan 8.380 nan 0.000 0.423 76 D N -0.192 120.198 120.400 -0.016 0.000 2.104 76 D HA -0.182 4.454 4.640 -0.007 0.000 0.194 76 D C 1.804 178.093 176.300 -0.018 0.000 0.994 76 D CA 0.976 54.967 54.000 -0.015 0.000 0.830 76 D CB -0.352 40.442 40.800 -0.011 0.000 0.959 76 D HN 0.304 nan 8.370 nan 0.000 0.452 77 M N 0.264 119.852 119.600 -0.020 0.000 2.086 77 M HA -0.087 4.389 4.480 -0.007 0.000 0.261 77 M C 1.864 178.140 176.300 -0.040 0.000 1.067 77 M CA 1.048 56.333 55.300 -0.024 0.000 1.116 77 M CB -0.547 32.040 32.600 -0.022 0.000 1.348 77 M HN 0.070 nan 8.290 nan 0.000 0.407 78 L N 0.477 121.669 121.223 -0.052 0.000 2.081 78 L HA -0.243 4.093 4.340 -0.007 0.000 0.212 78 L C 1.672 178.486 176.870 -0.094 0.000 1.080 78 L CA 2.068 56.851 54.840 -0.095 0.000 0.754 78 L CB -1.195 40.818 42.059 -0.076 0.000 0.893 78 L HN 0.344 nan 8.230 nan 0.000 0.433 79 D N -0.534 119.835 120.400 -0.052 0.000 2.149 79 D HA -0.171 4.464 4.640 -0.007 0.000 0.198 79 D C 1.929 178.213 176.300 -0.026 0.000 0.990 79 D CA 1.267 55.245 54.000 -0.036 0.000 0.839 79 D CB -0.123 40.665 40.800 -0.019 0.000 0.948 79 D HN 0.288 nan 8.370 nan 0.000 0.460 80 L N 0.395 121.606 121.223 -0.020 0.000 2.650 80 L HA 0.147 4.482 4.340 -0.007 0.000 0.235 80 L C 0.910 177.792 176.870 0.019 0.000 1.149 80 L CA -0.019 54.823 54.840 0.003 0.000 0.887 80 L CB -0.882 41.179 42.059 0.004 0.000 1.021 80 L HN -0.160 nan 8.230 nan 0.000 0.441 81 A N -1.349 121.460 122.820 -0.019 0.000 2.351 81 A HA 0.233 4.549 4.320 -0.007 0.000 0.257 81 A C -0.698 176.958 177.584 0.119 0.000 1.087 81 A CA -0.193 51.848 52.037 0.006 0.000 0.798 81 A CB -0.055 18.792 19.000 -0.254 0.000 1.033 81 A HN 0.191 nan 8.150 nan 0.000 0.488 82 Y N 0.808 121.175 120.300 0.113 0.000 2.323 82 Y HA 0.449 4.995 4.550 -0.007 0.000 0.331 82 Y C 1.099 177.109 175.900 0.183 0.000 1.092 82 Y CA 0.276 58.444 58.100 0.113 0.000 1.150 82 Y CB 1.050 39.559 38.460 0.082 0.000 1.200 82 Y HN 1.491 nan 8.280 nan 0.000 0.472 83 G N 5.202 113.629 108.800 -0.621 0.000 2.298 83 G HA2 -0.293 3.662 3.960 -0.007 0.000 0.287 83 G HA3 -0.293 3.662 3.960 -0.007 0.000 0.287 83 G C -0.626 174.288 174.900 0.023 0.000 1.075 83 G CA 0.113 44.988 45.100 -0.375 0.000 0.960 83 G HN 0.746 nan 8.290 nan 0.000 0.502 84 L N 1.067 122.311 121.223 0.035 0.000 2.452 84 L HA 0.751 5.087 4.340 -0.007 0.000 0.267 84 L C 1.143 178.037 176.870 0.040 0.000 1.188 84 L CA 1.193 56.090 54.840 0.094 0.000 0.821 84 L CB 1.042 43.090 42.059 -0.018 0.000 1.102 84 L HN 0.776 nan 8.230 nan 0.000 0.470 85 T N -1.312 113.273 114.554 0.052 0.000 2.669 85 T HA 0.390 4.735 4.350 -0.007 0.000 0.283 85 T C 0.200 174.857 174.700 -0.071 0.000 1.019 85 T CA -0.531 61.557 62.100 -0.020 0.000 1.039 85 T CB 0.795 69.643 68.868 -0.034 0.000 1.374 85 T HN 0.455 nan 8.240 nan 0.000 0.523 86 D N -0.210 120.108 120.400 -0.136 0.000 2.347 86 D HA 0.150 4.786 4.640 -0.007 0.000 0.213 86 D C 1.044 176.992 176.300 -0.587 0.000 0.985 86 D CA 0.518 54.399 54.000 -0.198 0.000 0.879 86 D CB 0.098 40.817 40.800 -0.136 0.000 0.919 86 D HN 0.430 nan 8.370 nan 0.000 0.526 87 R N 0.026 120.131 120.500 -0.658 0.000 2.700 87 R HA 0.201 4.536 4.340 -0.007 0.000 0.399 87 R C -0.262 175.783 176.300 -0.426 0.000 1.115 87 R CA -0.152 55.183 56.100 -1.274 0.000 1.058 87 R CB 0.821 30.718 30.300 -0.671 0.000 1.389 87 R HN -0.033 nan 8.270 nan 0.000 0.582 88 S N -0.226 115.430 115.700 -0.073 0.000 2.537 88 S HA 0.681 5.146 4.470 -0.007 0.000 0.301 88 S C -0.115 174.699 174.600 0.356 0.000 1.092 88 S CA -0.946 57.447 58.200 0.322 0.000 1.048 88 S CB 2.457 65.927 63.200 0.450 0.000 1.053 88 S HN 0.038 nan 8.310 nan 0.000 0.501 89 R N 0.268 121.021 120.500 0.421 0.000 2.766 89 R HA 0.469 4.804 4.340 -0.007 0.000 0.270 89 R C -1.428 175.051 176.300 0.298 0.000 1.035 89 R CA -0.828 55.417 56.100 0.242 0.000 0.911 89 R CB 0.859 31.188 30.300 0.048 0.000 1.243 89 R HN 0.718 nan 8.270 nan 0.000 0.460 90 L N 1.078 122.405 121.223 0.173 0.000 2.265 90 L HA 0.301 4.636 4.340 -0.007 0.000 0.288 90 L C 1.707 178.714 176.870 0.227 0.000 1.058 90 L CA -0.214 54.724 54.840 0.165 0.000 0.809 90 L CB 1.388 43.486 42.059 0.064 0.000 1.179 90 L HN 0.915 nan 8.230 nan 0.000 0.429 91 G N 2.059 111.047 108.800 0.312 0.000 2.469 91 G HA2 -0.293 3.662 3.960 -0.007 0.000 0.220 91 G HA3 -0.293 3.662 3.960 -0.007 0.000 0.220 91 G C 1.437 176.499 174.900 0.270 0.000 1.136 91 G CA 1.090 46.420 45.100 0.384 0.000 0.759 91 G HN 0.880 nan 8.290 nan 0.000 0.562 92 C N -0.760 118.654 119.300 0.190 0.000 2.511 92 C HA 0.264 4.720 4.460 -0.007 0.000 0.277 92 C C 1.789 176.838 174.990 0.097 0.000 1.451 92 C CA 0.142 59.242 59.018 0.136 0.000 1.735 92 C CB -0.434 27.360 27.740 0.089 0.000 1.704 92 C HN 0.344 nan 8.230 nan 0.000 0.571 93 Q N 0.437 120.295 119.800 0.097 0.000 2.217 93 Q HA 0.405 4.741 4.340 -0.007 0.000 0.217 93 Q C 0.007 176.037 176.000 0.051 0.000 0.844 93 Q CA 0.257 56.093 55.803 0.056 0.000 0.957 93 Q CB 0.800 29.557 28.738 0.031 0.000 1.127 93 Q HN 0.610 nan 8.270 nan 0.000 0.503 94 I N 1.052 121.681 120.570 0.099 0.000 2.382 94 I HA 0.250 4.416 4.170 -0.007 0.000 0.286 94 I C -0.266 175.916 176.117 0.109 0.000 1.002 94 I CA -0.918 60.440 61.300 0.096 0.000 1.135 94 I CB 1.096 39.203 38.000 0.179 0.000 1.288 94 I HN -0.093 nan 8.210 nan 0.000 0.448 95 C N 6.634 125.975 119.300 0.068 0.000 2.319 95 C HA 0.507 4.962 4.460 -0.007 0.000 0.335 95 C C 0.626 175.653 174.990 0.061 0.000 1.274 95 C CA -0.755 58.301 59.018 0.064 0.000 1.806 95 C CB 0.762 28.527 27.740 0.041 0.000 2.329 95 C HN 0.495 nan 8.230 nan 0.000 0.524 96 L N 3.729 124.992 121.223 0.067 0.000 2.543 96 L HA 0.272 4.608 4.340 -0.007 0.000 0.285 96 L C 1.100 177.993 176.870 0.038 0.000 1.236 96 L CA 1.267 56.141 54.840 0.056 0.000 0.871 96 L CB 0.078 42.167 42.059 0.050 0.000 1.121 96 L HN 0.929 nan 8.230 nan 0.000 0.501 97 T N -1.468 113.107 114.554 0.034 0.000 2.906 97 T HA 0.405 4.751 4.350 -0.007 0.000 0.295 97 T C 0.713 175.429 174.700 0.026 0.000 1.075 97 T CA -0.955 61.160 62.100 0.025 0.000 1.005 97 T CB 1.644 70.523 68.868 0.019 0.000 1.136 97 T HN 0.404 nan 8.240 nan 0.000 0.498 98 K N 1.514 121.927 120.400 0.022 0.000 2.107 98 K HA -0.111 4.205 4.320 -0.007 0.000 0.211 98 K C 2.270 178.888 176.600 0.030 0.000 1.049 98 K CA 2.208 58.508 56.287 0.023 0.000 0.927 98 K CB -1.069 31.443 32.500 0.019 0.000 0.714 98 K HN 0.816 nan 8.250 nan 0.000 0.452 99 A N -0.307 122.534 122.820 0.034 0.000 2.172 99 A HA -0.058 4.258 4.320 -0.007 0.000 0.216 99 A C 1.671 179.293 177.584 0.062 0.000 1.154 99 A CA 1.284 53.350 52.037 0.049 0.000 0.701 99 A CB -0.468 18.561 19.000 0.049 0.000 0.789 99 A HN 0.373 nan 8.150 nan 0.000 0.465 100 M N 0.138 119.767 119.600 0.048 0.000 2.568 100 M HA 0.050 4.526 4.480 -0.007 0.000 0.226 100 M C -0.115 176.205 176.300 0.034 0.000 1.148 100 M CA -0.149 55.180 55.300 0.048 0.000 1.007 100 M CB -0.310 32.317 32.600 0.045 0.000 1.651 100 M HN 0.224 nan 8.290 nan 0.000 0.488 101 D N 1.454 121.877 120.400 0.040 0.000 2.417 101 D HA -0.009 4.627 4.640 -0.007 0.000 0.250 101 D C 0.445 176.776 176.300 0.051 0.000 1.166 101 D CA 0.959 54.976 54.000 0.028 0.000 0.881 101 D CB 0.359 41.178 40.800 0.031 0.000 1.164 101 D HN 0.167 nan 8.370 nan 0.000 0.467 102 N N 1.650 120.362 118.700 0.020 0.000 2.800 102 N HA -0.196 4.539 4.740 -0.007 0.000 0.250 102 N C 0.037 175.680 175.510 0.222 0.000 1.078 102 N CA 0.888 54.012 53.050 0.123 0.000 0.804 102 N CB -1.500 37.100 38.487 0.189 0.000 1.135 102 N HN 0.672 nan 8.380 nan 0.000 0.565 103 M N -1.028 118.629 119.600 0.094 0.000 2.202 103 M HA 0.363 4.839 4.480 -0.007 0.000 0.316 103 M C 0.075 176.407 176.300 0.052 0.000 1.138 103 M CA 0.396 55.747 55.300 0.085 0.000 1.151 103 M CB 0.763 33.372 32.600 0.014 0.000 1.422 103 M HN -0.045 nan 8.290 nan 0.000 0.471 104 T N 2.066 116.618 114.554 -0.003 0.000 2.841 104 T HA 0.653 4.999 4.350 -0.007 0.000 0.283 104 T C -0.711 173.846 174.700 -0.239 0.000 1.000 104 T CA -0.777 61.278 62.100 -0.075 0.000 0.977 104 T CB 1.667 70.524 68.868 -0.019 0.000 0.979 104 T HN 0.716 nan 8.240 nan 0.000 0.446 105 V N 1.274 120.954 119.914 -0.389 0.000 2.789 105 V HA 0.820 4.936 4.120 -0.007 0.000 0.311 105 V C -0.675 175.240 176.094 -0.299 0.000 1.073 105 V CA -1.280 60.717 62.300 -0.505 0.000 0.921 105 V CB 1.959 33.286 31.823 -0.826 0.000 1.009 105 V HN 0.870 nan 8.190 nan 0.000 0.426 106 R N 2.839 123.210 120.500 -0.214 0.000 2.494 106 R HA 0.770 5.105 4.340 -0.007 0.000 0.305 106 R C -1.265 174.994 176.300 -0.069 0.000 0.959 106 R CA -0.606 55.434 56.100 -0.099 0.000 0.864 106 R CB 2.172 32.425 30.300 -0.078 0.000 1.159 106 R HN 0.796 nan 8.270 nan 0.000 0.446 107 V N 6.088 126.004 119.914 0.003 0.000 2.555 107 V HA 0.239 4.355 4.120 -0.007 0.000 0.286 107 V C -1.865 174.204 176.094 -0.041 0.000 1.044 107 V CA -1.529 60.791 62.300 0.034 0.000 1.026 107 V CB 0.826 32.717 31.823 0.113 0.000 0.981 107 V HN 0.801 nan 8.190 nan 0.000 0.480 108 P HA 0.156 nan 4.420 nan 0.000 0.269 108 P C -0.994 176.318 177.300 0.021 0.000 1.209 108 P CA -0.253 62.767 63.100 -0.134 0.000 0.776 108 P CB 0.326 31.859 31.700 -0.278 0.000 0.876 109 D N 0.576 121.007 120.400 0.050 0.000 2.232 109 D HA 0.434 5.070 4.640 -0.007 0.000 0.242 109 D C 0.780 177.230 176.300 0.249 0.000 1.093 109 D CA -0.942 53.121 54.000 0.105 0.000 0.845 109 D CB 1.094 41.933 40.800 0.063 0.000 1.124 109 D HN 0.252 nan 8.370 nan 0.000 0.467 110 A N 2.893 125.842 122.820 0.215 0.000 1.849 110 A HA 0.352 4.668 4.320 -0.007 0.000 0.214 110 A C 0.945 178.608 177.584 0.132 0.000 1.269 110 A CA 1.313 53.459 52.037 0.182 0.000 0.605 110 A CB -0.608 18.369 19.000 -0.039 0.000 0.937 110 A HN 0.685 nan 8.150 nan 0.000 0.461 111 V N 0.000 119.949 119.914 0.058 0.000 2.409 111 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 111 V CA 0.000 62.325 62.300 0.042 0.000 1.235 111 V CB 0.000 31.829 31.823 0.010 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556