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_A 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 0.000 176.603 176.600 0.006 0.000 0.988 6 K CA 0.000 56.291 56.287 0.007 0.000 0.838 6 K CB 0.000 32.502 32.500 0.003 0.000 1.064 7 I N -1.733 118.840 120.570 0.005 0.000 2.740 7 I HA 0.571 4.736 4.170 -0.007 0.000 0.303 7 I C -0.043 176.063 176.117 -0.019 0.000 1.044 7 I CA -0.709 60.591 61.300 0.000 0.000 1.064 7 I CB 2.247 40.252 38.000 0.009 0.000 1.249 7 I HN 0.238 nan 8.210 nan 0.000 0.433 8 T N 3.847 118.376 114.554 -0.041 0.000 2.889 8 T HA 0.550 4.896 4.350 -0.007 0.000 0.291 8 T C -0.215 174.373 174.700 -0.187 0.000 0.995 8 T CA -0.304 61.726 62.100 -0.117 0.000 1.092 8 T CB 1.426 70.216 68.868 -0.129 0.000 0.954 8 T HN 0.434 nan 8.240 nan 0.000 0.506 9 V N 4.045 123.809 119.914 -0.250 0.000 2.686 9 V HA 0.338 4.454 4.120 -0.007 0.000 0.306 9 V C -0.788 175.131 176.094 -0.292 0.000 1.065 9 V CA -1.023 61.138 62.300 -0.231 0.000 0.894 9 V CB 1.907 33.725 31.823 -0.009 0.000 1.004 9 V HN 0.865 nan 8.190 nan 0.000 0.424 10 H N 4.099 123.142 119.070 -0.046 0.000 2.476 10 H HA 0.519 5.071 4.556 -0.007 0.000 0.328 10 H C -1.379 173.875 175.328 -0.123 0.000 1.073 10 H CA -0.433 55.618 56.048 0.005 0.000 1.229 10 H CB 1.514 31.261 29.762 -0.026 0.000 1.432 10 H HN 0.457 nan 8.280 nan 0.000 0.477 11 F N 2.899 122.853 119.950 0.006 0.000 2.402 11 F HA 0.319 4.842 4.527 -0.007 0.000 0.355 11 F C 0.662 176.439 175.800 -0.039 0.000 1.123 11 F CA -0.660 57.304 58.000 -0.060 0.000 1.021 11 F CB 1.021 39.950 39.000 -0.119 0.000 1.160 11 F HN 0.343 nan 8.300 nan 0.000 0.451 12 I N 4.054 124.668 120.570 0.073 0.000 2.294 12 I HA 0.092 4.258 4.170 -0.007 0.000 0.295 12 I C 0.542 176.687 176.117 0.046 0.000 1.098 12 I CA -0.307 61.017 61.300 0.041 0.000 1.277 12 I CB -0.048 37.948 38.000 -0.007 0.000 1.434 12 I HN 0.544 nan 8.210 nan 0.000 0.498 13 N N 5.277 124.009 118.700 0.052 0.000 2.326 13 N HA 0.087 4.823 4.740 -0.007 0.000 0.239 13 N C 1.195 176.722 175.510 0.029 0.000 1.301 13 N CA 0.124 53.198 53.050 0.041 0.000 0.909 13 N CB 0.871 39.372 38.487 0.024 0.000 1.156 13 N HN 0.438 nan 8.380 nan 0.000 0.462 14 R N 0.026 120.547 120.500 0.034 0.000 2.152 14 R HA -0.133 4.203 4.340 -0.007 0.000 0.232 14 R C 0.784 177.097 176.300 0.023 0.000 1.117 14 R CA 1.393 57.512 56.100 0.031 0.000 0.981 14 R CB -0.197 30.130 30.300 0.044 0.000 0.870 14 R HN 0.631 nan 8.270 nan 0.000 0.451 15 D N -0.674 119.737 120.400 0.019 0.000 2.371 15 D HA -0.032 4.604 4.640 -0.007 0.000 0.221 15 D C 1.275 177.581 176.300 0.010 0.000 0.986 15 D CA 1.079 55.087 54.000 0.013 0.000 0.899 15 D CB -0.033 40.773 40.800 0.010 0.000 0.902 15 D HN 0.312 nan 8.370 nan 0.000 0.530 16 G N -0.176 108.630 108.800 0.011 0.000 2.195 16 G HA2 -0.289 3.666 3.960 -0.007 0.000 0.246 16 G HA3 -0.289 3.666 3.960 -0.007 0.000 0.246 16 G C 0.045 174.949 174.900 0.007 0.000 0.984 16 G CA 0.076 45.179 45.100 0.006 0.000 0.633 16 G HN 0.466 nan 8.290 nan 0.000 0.525 17 E N 0.904 121.111 120.200 0.011 0.000 2.366 17 E HA 0.450 4.796 4.350 -0.007 0.000 0.266 17 E C -0.225 176.390 176.600 0.025 0.000 1.051 17 E CA 0.237 56.645 56.400 0.013 0.000 0.884 17 E CB 0.536 30.242 29.700 0.010 0.000 1.006 17 E HN 0.126 nan 8.360 nan 0.000 0.417 18 T N 3.915 118.487 114.554 0.029 0.000 2.743 18 T HA 0.320 4.666 4.350 -0.007 0.000 0.292 18 T C -0.196 174.552 174.700 0.081 0.000 0.972 18 T CA -0.510 61.623 62.100 0.055 0.000 0.967 18 T CB 0.164 69.051 68.868 0.033 0.000 0.926 18 T HN 0.234 nan 8.240 nan 0.000 0.459 19 L N 3.984 125.276 121.223 0.116 0.000 2.262 19 L HA 0.369 4.705 4.340 -0.007 0.000 0.288 19 L C 0.446 177.416 176.870 0.167 0.000 1.035 19 L CA -0.640 54.257 54.840 0.094 0.000 0.820 19 L CB 0.702 42.771 42.059 0.016 0.000 1.204 19 L HN 0.541 nan 8.230 nan 0.000 0.424 20 T N 1.618 116.257 114.554 0.142 0.000 2.744 20 T HA 0.401 4.747 4.350 -0.007 0.000 0.291 20 T C 0.153 174.866 174.700 0.020 0.000 0.957 20 T CA -0.081 62.096 62.100 0.128 0.000 1.002 20 T CB 1.611 70.607 68.868 0.213 0.000 0.919 20 T HN 0.614 nan 8.240 nan 0.000 0.468 21 T N 2.456 117.001 114.554 -0.015 0.000 2.804 21 T HA 0.581 4.927 4.350 -0.007 0.000 0.290 21 T C -1.516 173.162 174.700 -0.037 0.000 1.099 21 T CA -0.910 61.172 62.100 -0.031 0.000 1.011 21 T CB 1.120 69.950 68.868 -0.063 0.000 1.291 21 T HN 0.266 nan 8.240 nan 0.000 0.523 22 K N 0.725 121.109 120.400 -0.027 0.000 2.316 22 K HA 0.686 5.002 4.320 -0.007 0.000 0.251 22 K C -0.320 176.278 176.600 -0.003 0.000 0.934 22 K CA -0.725 55.551 56.287 -0.018 0.000 0.802 22 K CB 1.901 34.391 32.500 -0.016 0.000 1.171 22 K HN 0.821 nan 8.250 nan 0.000 0.426 23 G N 1.126 109.932 108.800 0.011 0.000 2.612 23 G HA2 0.384 4.340 3.960 -0.007 0.000 0.298 23 G HA3 0.384 4.340 3.960 -0.007 0.000 0.298 23 G C -1.297 173.615 174.900 0.020 0.000 1.336 23 G CA -0.612 44.501 45.100 0.022 0.000 0.953 23 G HN 0.398 nan 8.290 nan 0.000 0.482 24 K N 1.378 121.790 120.400 0.020 0.000 2.249 24 K HA 0.342 4.658 4.320 -0.007 0.000 0.280 24 K C 0.559 177.174 176.600 0.025 0.000 1.033 24 K CA -0.745 55.553 56.287 0.019 0.000 0.946 24 K CB 0.550 33.060 32.500 0.015 0.000 1.005 24 K HN 0.217 nan 8.250 nan 0.000 0.469 25 I N 3.584 124.167 120.570 0.022 0.000 2.775 25 I HA -0.053 4.113 4.170 -0.007 0.000 0.290 25 I C 1.512 177.643 176.117 0.024 0.000 1.203 25 I CA 1.596 62.910 61.300 0.024 0.000 1.433 25 I CB -0.119 37.892 38.000 0.019 0.000 1.354 25 I HN 1.114 nan 8.210 nan 0.000 0.579 26 G N 5.019 113.836 108.800 0.028 0.000 2.213 26 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.226 26 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.226 26 G C 0.149 175.070 174.900 0.035 0.000 0.992 26 G CA -0.314 44.802 45.100 0.027 0.000 0.632 26 G HN 0.547 nan 8.290 nan 0.000 0.511 27 D N 1.187 121.613 120.400 0.042 0.000 2.313 27 D HA 0.531 5.167 4.640 -0.007 0.000 0.247 27 D C 1.055 177.399 176.300 0.074 0.000 1.094 27 D CA 0.682 54.713 54.000 0.052 0.000 0.925 27 D CB 1.491 42.321 40.800 0.049 0.000 1.188 27 D HN 0.511 nan 8.370 nan 0.000 0.430 28 S N 0.725 116.476 115.700 0.085 0.000 2.617 28 S HA 0.180 4.646 4.470 -0.007 0.000 0.269 28 S C 1.485 176.178 174.600 0.156 0.000 1.292 28 S CA -0.690 57.580 58.200 0.117 0.000 1.010 28 S CB 0.826 64.094 63.200 0.113 0.000 0.944 28 S HN 0.442 nan 8.310 nan 0.000 0.536 29 L N 0.985 122.338 121.223 0.216 0.000 2.265 29 L HA -0.051 4.284 4.340 -0.007 0.000 0.215 29 L C 2.266 179.301 176.870 0.274 0.000 1.117 29 L CA 0.592 55.599 54.840 0.279 0.000 0.782 29 L CB -0.523 41.743 42.059 0.346 0.000 0.914 29 L HN 0.702 nan 8.230 nan 0.000 0.441 30 L N -0.460 120.942 121.223 0.298 0.000 2.109 30 L HA -0.139 4.196 4.340 -0.007 0.000 0.207 30 L C 1.966 178.924 176.870 0.147 0.000 1.086 30 L CA 1.735 56.769 54.840 0.323 0.000 0.760 30 L CB -0.574 41.669 42.059 0.307 0.000 0.910 30 L HN 0.165 nan 8.230 nan 0.000 0.437 31 D N -0.793 119.674 120.400 0.113 0.000 2.144 31 D HA -0.143 4.493 4.640 -0.007 0.000 0.199 31 D C 2.309 178.623 176.300 0.023 0.000 0.984 31 D CA 1.467 55.504 54.000 0.061 0.000 0.834 31 D CB -0.074 40.761 40.800 0.058 0.000 0.955 31 D HN 0.280 nan 8.370 nan 0.000 0.465 32 V N 0.661 120.593 119.914 0.030 0.000 2.358 32 V HA -0.181 3.935 4.120 -0.007 0.000 0.246 32 V C 2.653 178.650 176.094 -0.163 0.000 1.047 32 V CA 0.924 63.209 62.300 -0.024 0.000 1.035 32 V CB -0.366 31.499 31.823 0.069 0.000 0.658 32 V HN 0.043 nan 8.190 nan 0.000 0.452 33 V N -0.274 119.499 119.914 -0.234 0.000 2.261 33 V HA -0.213 3.902 4.120 -0.007 0.000 0.246 33 V C 2.403 178.368 176.094 -0.214 0.000 1.047 33 V CA 1.968 64.026 62.300 -0.403 0.000 1.015 33 V CB -0.516 30.971 31.823 -0.560 0.000 0.642 33 V HN 0.375 nan 8.190 nan 0.000 0.446 34 V N -0.245 119.616 119.914 -0.089 0.000 2.237 34 V HA -0.337 3.779 4.120 -0.007 0.000 0.245 34 V C 2.486 178.551 176.094 -0.048 0.000 1.046 34 V CA 2.314 64.591 62.300 -0.037 0.000 1.007 34 V CB -0.858 30.976 31.823 0.018 0.000 0.638 34 V HN 0.566 nan 8.190 nan 0.000 0.445 35 Q N 0.025 119.802 119.800 -0.039 0.000 2.181 35 Q HA -0.207 4.129 4.340 -0.007 0.000 0.205 35 Q C 1.619 177.587 176.000 -0.054 0.000 0.980 35 Q CA 1.785 57.567 55.803 -0.034 0.000 0.862 35 Q CB -0.240 28.486 28.738 -0.019 0.000 0.905 35 Q HN 0.637 nan 8.270 nan 0.000 0.429 36 N N 0.397 119.045 118.700 -0.087 0.000 2.322 36 N HA 0.008 4.744 4.740 -0.007 0.000 0.194 36 N C -0.724 174.717 175.510 -0.115 0.000 1.126 36 N CA -0.025 52.965 53.050 -0.100 0.000 0.845 36 N CB 0.242 38.652 38.487 -0.128 0.000 0.976 36 N HN 0.148 nan 8.380 nan 0.000 0.475 37 N N 0.541 119.176 118.700 -0.109 0.000 2.667 37 N HA -0.183 4.553 4.740 -0.007 0.000 0.263 37 N C -1.030 174.399 175.510 -0.135 0.000 1.038 37 N CA 0.258 53.248 53.050 -0.100 0.000 0.749 37 N CB -0.895 37.552 38.487 -0.067 0.000 0.892 37 N HN 0.262 nan 8.380 nan 0.000 0.546 38 L N 0.065 121.163 121.223 -0.209 0.000 2.453 38 L HA 0.148 4.484 4.340 -0.007 0.000 0.261 38 L C 1.385 178.147 176.870 -0.180 0.000 1.179 38 L CA -0.681 54.005 54.840 -0.256 0.000 0.813 38 L CB 0.348 42.124 42.059 -0.472 0.000 1.110 38 L HN 0.241 nan 8.230 nan 0.000 0.466 39 D N 0.657 120.967 120.400 -0.149 0.000 2.144 39 D HA -0.023 4.612 4.640 -0.007 0.000 0.200 39 D C 0.560 176.818 176.300 -0.069 0.000 0.978 39 D CA 0.715 54.663 54.000 -0.088 0.000 0.833 39 D CB -0.238 40.525 40.800 -0.062 0.000 0.961 39 D HN 0.210 nan 8.370 nan 0.000 0.470 40 I N 2.588 123.097 120.570 -0.102 0.000 3.275 40 I HA -0.202 3.964 4.170 -0.007 0.000 0.345 40 I C 0.716 176.855 176.117 0.035 0.000 1.202 40 I CA 0.637 61.915 61.300 -0.037 0.000 1.483 40 I CB -0.072 37.855 38.000 -0.123 0.000 1.293 40 I HN -0.094 nan 8.210 nan 0.000 0.508 41 D N 5.761 126.204 120.400 0.071 0.000 2.255 41 D HA 0.272 4.908 4.640 -0.007 0.000 0.249 41 D C 1.044 177.414 176.300 0.117 0.000 1.078 41 D CA 0.700 54.745 54.000 0.075 0.000 0.896 41 D CB 1.460 42.288 40.800 0.047 0.000 1.194 41 D HN 0.882 nan 8.370 nan 0.000 0.429 42 G N 2.076 110.933 108.800 0.095 0.000 2.379 42 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.297 42 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.297 42 G C 0.006 174.981 174.900 0.124 0.000 1.004 42 G CA 0.158 45.310 45.100 0.086 0.000 0.921 42 G HN 0.407 nan 8.290 nan 0.000 0.511 43 F N 0.721 120.683 119.950 0.020 0.000 2.405 43 F HA 0.518 5.038 4.527 -0.011 0.000 0.355 43 F C 1.032 176.852 175.800 0.032 0.000 1.121 43 F CA -0.030 57.991 58.000 0.035 0.000 1.112 43 F CB 1.270 40.288 39.000 0.029 0.000 1.126 43 F HN 0.924 nan 8.300 nan 0.000 0.481 44 G N 4.360 113.067 108.800 -0.155 0.000 2.303 44 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.260 44 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.260 44 G C 0.710 175.619 174.900 0.014 0.000 1.106 44 G CA 0.197 45.283 45.100 -0.023 0.000 0.900 44 G HN 1.276 nan 8.290 nan 0.000 0.495 45 A N -0.381 122.427 122.820 -0.020 0.000 1.858 45 A HA 0.011 4.326 4.320 -0.007 0.000 0.216 45 A C 2.740 180.325 177.584 0.001 0.000 1.190 45 A CA 2.573 54.610 52.037 -0.000 0.000 0.617 45 A CB -0.917 18.078 19.000 -0.008 0.000 0.827 45 A HN 2.055 nan 8.150 nan 0.000 0.443 46 C N -0.400 118.894 119.300 -0.010 0.000 2.573 46 C HA 0.361 4.817 4.460 -0.007 0.000 0.273 46 C C 0.563 175.556 174.990 0.006 0.000 1.346 46 C CA 0.173 59.189 59.018 -0.003 0.000 1.702 46 C CB -1.996 25.739 27.740 -0.008 0.000 1.751 46 C HN 0.638 nan 8.230 nan 0.000 0.583 47 E N 0.399 120.607 120.200 0.014 0.000 2.297 47 E HA -0.185 4.161 4.350 -0.007 0.000 0.228 47 E C 1.104 177.721 176.600 0.028 0.000 1.213 47 E CA 0.640 57.057 56.400 0.028 0.000 0.712 47 E CB -1.834 27.882 29.700 0.027 0.000 1.202 47 E HN 1.430 nan 8.360 nan 0.000 0.376 48 G N -0.353 108.461 108.800 0.024 0.000 2.160 48 G HA2 -0.379 3.577 3.960 -0.007 0.000 0.251 48 G HA3 -0.379 3.577 3.960 -0.007 0.000 0.251 48 G C 0.647 175.557 174.900 0.016 0.000 1.008 48 G CA 0.720 45.836 45.100 0.026 0.000 0.724 48 G HN 0.380 nan 8.290 nan 0.000 0.514 49 T N 0.216 114.775 114.554 0.009 0.000 3.129 49 T HA 0.240 4.586 4.350 -0.007 0.000 0.251 49 T C 1.305 176.005 174.700 0.001 0.000 1.117 49 T CA 0.635 62.738 62.100 0.005 0.000 1.034 49 T CB -0.013 68.857 68.868 0.004 0.000 0.968 49 T HN 1.127 nan 8.240 nan 0.000 0.526 50 L N 0.176 121.399 121.223 -0.001 0.000 3.865 50 L HA -0.248 4.087 4.340 -0.007 0.000 0.408 50 L C 1.188 178.053 176.870 -0.007 0.000 1.209 50 L CA 0.606 55.443 54.840 -0.005 0.000 0.940 50 L CB -1.619 40.439 42.059 -0.002 0.000 1.971 50 L HN 0.325 nan 8.230 nan 0.000 0.899 51 A N -2.233 120.581 122.820 -0.009 0.000 2.229 51 A HA 0.420 4.736 4.320 -0.007 0.000 0.211 51 A C 1.207 178.784 177.584 -0.012 0.000 1.193 51 A CA 0.684 52.716 52.037 -0.008 0.000 0.879 51 A CB 0.035 19.032 19.000 -0.005 0.000 0.911 51 A HN 0.916 nan 8.150 nan 0.000 0.492 52 C N -2.667 116.622 119.300 -0.018 0.000 3.188 52 C HA 0.871 5.327 4.460 -0.007 0.000 0.379 52 C C 0.994 175.966 174.990 -0.030 0.000 2.263 52 C CA 0.300 59.304 59.018 -0.022 0.000 1.616 52 C CB 1.162 28.884 27.740 -0.030 0.000 2.632 52 C HN 0.685 nan 8.230 nan 0.000 0.488 53 S N -1.887 113.794 115.700 -0.032 0.000 3.067 53 S HA 0.096 4.561 4.470 -0.007 0.000 0.253 53 S C 0.672 175.253 174.600 -0.032 0.000 0.942 53 S CA 0.669 58.852 58.200 -0.029 0.000 1.197 53 S CB -1.016 62.179 63.200 -0.010 0.000 1.143 53 S HN 1.237 nan 8.310 nan 0.000 0.638 54 T N -0.453 114.043 114.554 -0.097 0.000 3.051 54 T HA -0.065 4.280 4.350 -0.007 0.000 0.269 54 T C 1.752 176.155 174.700 -0.494 0.000 1.127 54 T CA 0.952 62.957 62.100 -0.159 0.000 1.107 54 T CB -1.252 67.542 68.868 -0.123 0.000 0.898 54 T HN 0.864 nan 8.240 nan 0.000 0.517 55 C N 0.656 119.597 119.300 -0.599 0.000 2.625 55 C HA 0.356 4.812 4.460 -0.007 0.000 0.285 55 C C 1.134 175.916 174.990 -0.347 0.000 1.279 55 C CA -1.637 56.669 59.018 -1.186 0.000 1.698 55 C CB -2.655 24.725 27.740 -0.601 0.000 1.821 55 C HN 0.674 nan 8.230 nan 0.000 0.600 56 H N 1.305 120.258 119.070 -0.196 0.000 3.157 56 H HA 0.342 4.893 4.556 -0.009 0.000 0.299 56 H C -0.705 174.716 175.328 0.156 0.000 0.961 56 H CA 0.174 56.239 56.048 0.029 0.000 1.428 56 H CB 0.230 30.014 29.762 0.036 0.000 1.459 56 H HN 0.528 nan 8.280 nan 0.000 0.566 57 L N 6.589 128.114 121.223 0.503 0.000 2.370 57 L HA 0.411 4.747 4.340 -0.007 0.000 0.266 57 L C -0.510 176.520 176.870 0.266 0.000 1.002 57 L CA -0.977 54.007 54.840 0.239 0.000 0.818 57 L CB 2.249 44.392 42.059 0.139 0.000 1.325 57 L HN 0.623 nan 8.230 nan 0.000 0.418 58 I N 1.772 122.325 120.570 -0.029 0.000 2.354 58 I HA 0.388 4.553 4.170 -0.007 0.000 0.292 58 I C -0.802 175.261 176.117 -0.090 0.000 0.989 58 I CA -0.307 61.027 61.300 0.057 0.000 1.188 58 I CB 1.208 39.183 38.000 -0.042 0.000 1.342 58 I HN 0.266 nan 8.210 nan 0.000 0.457 59 F N 3.124 123.062 119.950 -0.021 0.000 2.509 59 F HA 0.402 4.925 4.527 -0.006 0.000 0.334 59 F C 0.608 176.381 175.800 -0.045 0.000 1.060 59 F CA -1.091 56.901 58.000 -0.014 0.000 0.997 59 F CB 0.806 39.859 39.000 0.088 0.000 1.271 59 F HN 0.401 nan 8.300 nan 0.000 0.488 60 E N 0.402 120.690 120.200 0.146 0.000 2.289 60 E HA 0.110 4.456 4.350 -0.007 0.000 0.278 60 E C 0.269 176.924 176.600 0.092 0.000 1.032 60 E CA -0.444 56.002 56.400 0.076 0.000 0.854 60 E CB 1.087 30.816 29.700 0.049 0.000 1.046 60 E HN 0.489 nan 8.360 nan 0.000 0.409 61 Q N 2.660 122.540 119.800 0.133 0.000 2.103 61 Q HA -0.308 4.028 4.340 -0.007 0.000 0.213 61 Q C 2.023 178.143 176.000 0.200 0.000 1.008 61 Q CA 2.681 58.589 55.803 0.175 0.000 0.879 61 Q CB -0.529 28.299 28.738 0.149 0.000 0.946 61 Q HN 0.856 nan 8.270 nan 0.000 0.413 62 H N -1.432 117.711 119.070 0.121 0.000 2.489 62 H HA -0.060 4.491 4.556 -0.008 0.000 0.293 62 H C 1.626 177.011 175.328 0.095 0.000 1.066 62 H CA 1.384 57.487 56.048 0.092 0.000 1.305 62 H CB -0.075 29.725 29.762 0.063 0.000 1.386 62 H HN 0.304 nan 8.280 nan 0.000 0.551 63 I N 0.284 120.627 120.570 -0.379 0.000 2.494 63 I HA -0.127 4.039 4.170 -0.007 0.000 0.250 63 I C 2.409 178.493 176.117 -0.056 0.000 1.112 63 I CA 0.253 61.434 61.300 -0.199 0.000 1.438 63 I CB -1.205 36.702 38.000 -0.156 0.000 1.111 63 I HN 0.095 nan 8.210 nan 0.000 0.431 64 F N 2.652 122.526 119.950 -0.126 0.000 2.091 64 F HA -0.249 4.281 4.527 0.004 0.000 0.299 64 F C 2.397 178.115 175.800 -0.136 0.000 1.103 64 F CA 1.905 59.803 58.000 -0.171 0.000 1.228 64 F CB -0.316 38.642 39.000 -0.069 0.000 0.984 64 F HN 0.124 nan 8.300 nan 0.000 0.477 65 E N -0.415 119.737 120.200 -0.081 0.000 2.209 65 E HA -0.205 4.141 4.350 -0.007 0.000 0.196 65 E C 1.448 177.933 176.600 -0.192 0.000 0.993 65 E CA 1.060 57.373 56.400 -0.145 0.000 0.819 65 E CB -0.026 29.681 29.700 0.013 0.000 0.745 65 E HN 0.218 nan 8.360 nan 0.000 0.477 66 K N 0.079 120.380 120.400 -0.164 0.000 2.372 66 K HA 0.176 4.492 4.320 -0.007 0.000 0.200 66 K C 0.328 176.825 176.600 -0.172 0.000 1.022 66 K CA 0.006 56.214 56.287 -0.132 0.000 1.125 66 K CB 0.269 32.731 32.500 -0.063 0.000 0.855 66 K HN 0.122 nan 8.250 nan 0.000 0.524 67 L N 1.975 123.032 121.223 -0.277 0.000 2.473 67 L HA 0.039 4.375 4.340 -0.007 0.000 0.268 67 L C 0.905 177.638 176.870 -0.228 0.000 1.215 67 L CA -0.297 54.376 54.840 -0.279 0.000 0.823 67 L CB 0.279 42.079 42.059 -0.431 0.000 1.099 67 L HN 0.025 nan 8.230 nan 0.000 0.483 68 E N 1.201 121.301 120.200 -0.166 0.000 2.467 68 E HA 0.041 4.386 4.350 -0.007 0.000 0.264 68 E C -0.022 176.489 176.600 -0.147 0.000 1.020 68 E CA -0.051 56.275 56.400 -0.125 0.000 0.945 68 E CB 0.455 30.103 29.700 -0.087 0.000 0.942 68 E HN 0.597 nan 8.360 nan 0.000 0.449 69 A N 3.914 126.664 122.820 -0.117 0.000 2.548 69 A HA 0.026 4.342 4.320 -0.007 0.000 0.247 69 A C 0.523 178.049 177.584 -0.098 0.000 1.067 69 A CA -0.043 51.926 52.037 -0.113 0.000 0.757 69 A CB -0.165 18.787 19.000 -0.080 0.000 0.996 69 A HN 0.678 nan 8.150 nan 0.000 0.504 70 I N 3.178 123.685 120.570 -0.105 0.000 2.588 70 I HA 0.168 4.333 4.170 -0.007 0.000 0.283 70 I C 1.139 177.227 176.117 -0.047 0.000 1.119 70 I CA 0.129 61.385 61.300 -0.073 0.000 1.419 70 I CB 0.859 38.821 38.000 -0.063 0.000 1.394 70 I HN 0.854 nan 8.210 nan 0.000 0.562 71 T N 2.320 116.853 114.554 -0.036 0.000 2.899 71 T HA 0.188 4.534 4.350 -0.007 0.000 0.284 71 T C 0.809 175.497 174.700 -0.020 0.000 1.004 71 T CA -0.745 61.340 62.100 -0.026 0.000 1.043 71 T CB 1.176 70.032 68.868 -0.021 0.000 1.013 71 T HN 0.580 nan 8.240 nan 0.000 0.518 72 D N 0.332 120.722 120.400 -0.016 0.000 2.218 72 D HA -0.105 4.531 4.640 -0.007 0.000 0.204 72 D C 1.674 177.967 176.300 -0.012 0.000 0.976 72 D CA 1.034 55.026 54.000 -0.013 0.000 0.853 72 D CB 0.013 40.806 40.800 -0.011 0.000 0.939 72 D HN 0.824 nan 8.370 nan 0.000 0.481 73 E N 0.817 121.010 120.200 -0.012 0.000 2.031 73 E HA -0.189 4.157 4.350 -0.007 0.000 0.193 73 E C 2.006 178.599 176.600 -0.011 0.000 0.994 73 E CA 0.890 57.284 56.400 -0.010 0.000 0.800 73 E CB 0.136 29.831 29.700 -0.009 0.000 0.752 73 E HN 0.241 nan 8.360 nan 0.000 0.447 74 E N 0.113 120.305 120.200 -0.013 0.000 2.072 74 E HA -0.228 4.118 4.350 -0.007 0.000 0.191 74 E C 1.954 178.544 176.600 -0.017 0.000 0.985 74 E CA 1.188 57.580 56.400 -0.013 0.000 0.801 74 E CB -0.066 29.626 29.700 -0.012 0.000 0.750 74 E HN 0.099 nan 8.360 nan 0.000 0.452 75 N N 0.974 119.665 118.700 -0.015 0.000 2.069 75 N HA -0.183 4.552 4.740 -0.007 0.000 0.191 75 N C 1.475 176.975 175.510 -0.017 0.000 1.031 75 N CA 1.971 55.013 53.050 -0.014 0.000 0.852 75 N CB -0.121 38.360 38.487 -0.010 0.000 1.018 75 N HN 0.152 nan 8.380 nan 0.000 0.423 76 D N -0.326 120.065 120.400 -0.014 0.000 2.149 76 D HA -0.180 4.456 4.640 -0.007 0.000 0.198 76 D C 1.794 178.085 176.300 -0.015 0.000 0.990 76 D CA 0.993 54.986 54.000 -0.012 0.000 0.839 76 D CB -0.234 40.560 40.800 -0.009 0.000 0.948 76 D HN 0.368 nan 8.370 nan 0.000 0.460 77 M N 0.314 119.903 119.600 -0.018 0.000 2.156 77 M HA -0.033 4.443 4.480 -0.007 0.000 0.264 77 M C 1.804 178.083 176.300 -0.035 0.000 1.067 77 M CA 0.837 56.124 55.300 -0.021 0.000 1.131 77 M CB -0.317 32.271 32.600 -0.020 0.000 1.368 77 M HN -0.018 nan 8.290 nan 0.000 0.416 78 L N 0.286 121.479 121.223 -0.050 0.000 2.131 78 L HA -0.153 4.183 4.340 -0.007 0.000 0.210 78 L C 1.455 178.271 176.870 -0.090 0.000 1.092 78 L CA 1.926 56.709 54.840 -0.095 0.000 0.759 78 L CB -1.042 40.961 42.059 -0.093 0.000 0.903 78 L HN 0.273 nan 8.230 nan 0.000 0.435 79 D N -0.562 119.808 120.400 -0.050 0.000 2.309 79 D HA -0.108 4.527 4.640 -0.007 0.000 0.212 79 D C 1.799 178.085 176.300 -0.023 0.000 0.968 79 D CA 1.126 55.105 54.000 -0.035 0.000 0.882 79 D CB 0.054 40.842 40.800 -0.019 0.000 0.918 79 D HN 0.398 nan 8.370 nan 0.000 0.503 80 L N -0.341 120.871 121.223 -0.018 0.000 2.728 80 L HA 0.329 4.665 4.340 -0.007 0.000 0.238 80 L C 0.948 177.831 176.870 0.022 0.000 1.143 80 L CA -0.406 54.436 54.840 0.004 0.000 0.937 80 L CB 0.258 42.321 42.059 0.006 0.000 1.225 80 L HN -0.166 nan 8.230 nan 0.000 0.507 81 A N -0.440 122.379 122.820 -0.001 0.000 2.296 81 A HA 0.228 4.544 4.320 -0.007 0.000 0.264 81 A C -0.910 176.749 177.584 0.125 0.000 1.097 81 A CA -0.071 51.991 52.037 0.042 0.000 0.811 81 A CB 0.160 19.122 19.000 -0.064 0.000 1.072 81 A HN 0.196 nan 8.150 nan 0.000 0.495 82 Y N -0.059 120.292 120.300 0.085 0.000 2.310 82 Y HA 0.445 4.990 4.550 -0.007 0.000 0.326 82 Y C 1.198 177.193 175.900 0.159 0.000 1.151 82 Y CA 0.199 58.356 58.100 0.095 0.000 1.195 82 Y CB 0.902 39.405 38.460 0.071 0.000 1.210 82 Y HN 1.464 nan 8.280 nan 0.000 0.483 83 G N 4.900 113.222 108.800 -0.797 0.000 2.305 83 G HA2 -0.321 3.634 3.960 -0.007 0.000 0.287 83 G HA3 -0.321 3.634 3.960 -0.007 0.000 0.287 83 G C -0.288 174.572 174.900 -0.067 0.000 1.036 83 G CA 0.280 45.051 45.100 -0.550 0.000 0.887 83 G HN 0.776 nan 8.290 nan 0.000 0.505 84 L N 0.896 122.118 121.223 -0.001 0.000 2.492 84 L HA 0.641 4.976 4.340 -0.007 0.000 0.280 84 L C 1.153 178.037 176.870 0.024 0.000 1.240 84 L CA 1.451 56.333 54.840 0.069 0.000 0.831 84 L CB 0.783 42.821 42.059 -0.035 0.000 1.100 84 L HN 0.784 nan 8.230 nan 0.000 0.505 85 T N -1.493 113.077 114.554 0.028 0.000 2.778 85 T HA 0.387 4.733 4.350 -0.007 0.000 0.293 85 T C 0.176 174.822 174.700 -0.090 0.000 1.144 85 T CA -0.518 61.562 62.100 -0.034 0.000 1.010 85 T CB 0.875 69.722 68.868 -0.036 0.000 1.325 85 T HN 0.481 nan 8.240 nan 0.000 0.515 86 D N -0.192 120.121 120.400 -0.144 0.000 2.323 86 D HA 0.118 4.754 4.640 -0.007 0.000 0.209 86 D C 1.225 177.194 176.300 -0.551 0.000 0.973 86 D CA 0.592 54.470 54.000 -0.203 0.000 0.874 86 D CB 0.096 40.814 40.800 -0.136 0.000 0.930 86 D HN 0.447 nan 8.370 nan 0.000 0.521 87 R N 0.016 120.138 120.500 -0.630 0.000 2.696 87 R HA 0.289 4.625 4.340 -0.007 0.000 0.355 87 R C -0.129 175.864 176.300 -0.511 0.000 1.138 87 R CA -0.139 55.234 56.100 -1.211 0.000 1.059 87 R CB 0.808 30.744 30.300 -0.606 0.000 1.380 87 R HN -0.156 nan 8.270 nan 0.000 0.578 88 S N 0.872 116.454 115.700 -0.196 0.000 2.585 88 S HA 0.518 4.983 4.470 -0.007 0.000 0.277 88 S C -0.083 174.668 174.600 0.251 0.000 1.241 88 S CA -0.568 57.742 58.200 0.183 0.000 1.041 88 S CB 1.177 64.472 63.200 0.158 0.000 0.987 88 S HN 0.160 nan 8.310 nan 0.000 0.512 89 R N 1.079 121.794 120.500 0.359 0.000 2.710 89 R HA 0.362 4.697 4.340 -0.007 0.000 0.270 89 R C -1.476 174.987 176.300 0.271 0.000 1.021 89 R CA -0.713 55.532 56.100 0.241 0.000 0.889 89 R CB 0.857 31.215 30.300 0.097 0.000 1.243 89 R HN 0.552 nan 8.270 nan 0.000 0.464 90 L N 1.885 123.193 121.223 0.143 0.000 2.342 90 L HA 0.191 4.526 4.340 -0.007 0.000 0.285 90 L C 1.788 178.770 176.870 0.187 0.000 1.095 90 L CA 0.038 54.953 54.840 0.124 0.000 0.843 90 L CB 0.976 43.060 42.059 0.041 0.000 1.201 90 L HN 0.928 nan 8.230 nan 0.000 0.445 91 G N 2.591 111.555 108.800 0.274 0.000 2.556 91 G HA2 -0.367 3.589 3.960 -0.007 0.000 0.220 91 G HA3 -0.367 3.589 3.960 -0.007 0.000 0.220 91 G C 1.604 176.667 174.900 0.271 0.000 1.156 91 G CA 1.259 46.583 45.100 0.373 0.000 0.766 91 G HN 0.886 nan 8.290 nan 0.000 0.583 92 C N -0.789 118.621 119.300 0.184 0.000 2.422 92 C HA 0.100 4.555 4.460 -0.007 0.000 0.286 92 C C 2.247 177.298 174.990 0.102 0.000 1.412 92 C CA 0.922 60.024 59.018 0.139 0.000 1.786 92 C CB -0.600 27.190 27.740 0.083 0.000 1.835 92 C HN 0.395 nan 8.230 nan 0.000 0.533 93 Q N 0.468 120.324 119.800 0.093 0.000 2.356 93 Q HA 0.364 4.700 4.340 -0.007 0.000 0.205 93 Q C 0.408 176.440 176.000 0.054 0.000 0.901 93 Q CA 0.401 56.238 55.803 0.056 0.000 0.938 93 Q CB 0.301 29.057 28.738 0.031 0.000 1.081 93 Q HN 0.624 nan 8.270 nan 0.000 0.517 94 I N 0.969 121.598 120.570 0.099 0.000 2.321 94 I HA 0.189 4.354 4.170 -0.007 0.000 0.291 94 I C -0.065 176.115 176.117 0.106 0.000 0.998 94 I CA -0.840 60.514 61.300 0.089 0.000 1.227 94 I CB 0.954 39.044 38.000 0.149 0.000 1.368 94 I HN -0.077 nan 8.210 nan 0.000 0.466 95 C N 6.547 125.886 119.300 0.065 0.000 2.358 95 C HA 0.504 4.959 4.460 -0.007 0.000 0.342 95 C C 0.705 175.732 174.990 0.062 0.000 1.234 95 C CA -0.892 58.164 59.018 0.064 0.000 1.969 95 C CB 1.074 28.838 27.740 0.040 0.000 2.346 95 C HN 0.563 nan 8.230 nan 0.000 0.525 96 L N 3.372 124.636 121.223 0.068 0.000 2.490 96 L HA 0.345 4.681 4.340 -0.007 0.000 0.274 96 L C 0.866 177.760 176.870 0.039 0.000 1.201 96 L CA 0.721 55.597 54.840 0.060 0.000 0.869 96 L CB 0.198 42.292 42.059 0.059 0.000 1.123 96 L HN 0.890 nan 8.230 nan 0.000 0.484 97 T N -1.416 113.159 114.554 0.035 0.000 2.916 97 T HA 0.283 4.629 4.350 -0.007 0.000 0.292 97 T C 0.526 175.242 174.700 0.026 0.000 1.055 97 T CA -1.014 61.100 62.100 0.024 0.000 1.009 97 T CB 2.190 71.067 68.868 0.015 0.000 1.118 97 T HN 0.419 nan 8.240 nan 0.000 0.497 98 K N 1.211 121.625 120.400 0.022 0.000 2.218 98 K HA 0.049 4.364 4.320 -0.007 0.000 0.205 98 K C 2.151 178.770 176.600 0.031 0.000 1.046 98 K CA 1.734 58.036 56.287 0.024 0.000 0.933 98 K CB -0.985 31.526 32.500 0.020 0.000 0.728 98 K HN 0.771 nan 8.250 nan 0.000 0.454 99 A N -0.137 122.702 122.820 0.032 0.000 2.066 99 A HA -0.042 4.274 4.320 -0.007 0.000 0.218 99 A C 1.784 179.401 177.584 0.054 0.000 1.157 99 A CA 1.236 53.298 52.037 0.043 0.000 0.670 99 A CB -0.387 18.634 19.000 0.035 0.000 0.804 99 A HN 0.356 nan 8.150 nan 0.000 0.453 100 M N 0.042 119.669 119.600 0.046 0.000 2.618 100 M HA 0.040 4.516 4.480 -0.007 0.000 0.240 100 M C 0.088 176.414 176.300 0.044 0.000 1.123 100 M CA -0.054 55.277 55.300 0.051 0.000 1.060 100 M CB -0.438 32.197 32.600 0.059 0.000 1.535 100 M HN 0.244 nan 8.290 nan 0.000 0.507 101 D N 1.974 122.400 120.400 0.043 0.000 2.472 101 D HA -0.057 4.578 4.640 -0.007 0.000 0.248 101 D C 0.394 176.728 176.300 0.057 0.000 1.174 101 D CA 1.043 55.064 54.000 0.035 0.000 0.883 101 D CB 0.275 41.096 40.800 0.035 0.000 1.149 101 D HN 0.184 nan 8.370 nan 0.000 0.488 102 N N 1.601 120.326 118.700 0.041 0.000 2.829 102 N HA -0.178 4.558 4.740 -0.007 0.000 0.250 102 N C 0.012 175.642 175.510 0.200 0.000 1.090 102 N CA 0.924 54.051 53.050 0.129 0.000 0.781 102 N CB -1.459 37.118 38.487 0.150 0.000 1.124 102 N HN 0.664 nan 8.380 nan 0.000 0.559 103 M N -1.316 118.350 119.600 0.110 0.000 2.159 103 M HA 0.459 4.935 4.480 -0.007 0.000 0.293 103 M C 0.040 176.390 176.300 0.082 0.000 1.186 103 M CA 0.286 55.641 55.300 0.091 0.000 1.073 103 M CB 0.875 33.488 32.600 0.022 0.000 1.419 103 M HN -0.074 nan 8.290 nan 0.000 0.490 104 T N 1.846 116.398 114.554 -0.004 0.000 2.881 104 T HA 0.578 4.923 4.350 -0.007 0.000 0.291 104 T C -0.776 173.782 174.700 -0.237 0.000 0.990 104 T CA -0.788 61.270 62.100 -0.070 0.000 0.976 104 T CB 1.446 70.301 68.868 -0.021 0.000 0.970 104 T HN 0.654 nan 8.240 nan 0.000 0.438 105 V N 1.836 121.492 119.914 -0.430 0.000 2.513 105 V HA 0.727 4.843 4.120 -0.007 0.000 0.299 105 V C -0.104 175.777 176.094 -0.356 0.000 1.035 105 V CA -1.116 60.839 62.300 -0.575 0.000 0.889 105 V CB 1.737 32.992 31.823 -0.946 0.000 0.988 105 V HN 0.757 nan 8.190 nan 0.000 0.440 106 R N 2.506 122.855 120.500 -0.252 0.000 2.532 106 R HA 0.730 5.065 4.340 -0.007 0.000 0.295 106 R C -1.258 174.982 176.300 -0.099 0.000 0.968 106 R CA -0.619 55.403 56.100 -0.129 0.000 0.916 106 R CB 2.160 32.401 30.300 -0.099 0.000 1.124 106 R HN 0.754 nan 8.270 nan 0.000 0.463 107 V N 5.800 125.698 119.914 -0.027 0.000 2.465 107 V HA 0.229 4.345 4.120 -0.007 0.000 0.279 107 V C -1.989 174.076 176.094 -0.048 0.000 1.045 107 V CA -1.916 60.392 62.300 0.013 0.000 0.938 107 V CB 1.254 33.136 31.823 0.098 0.000 0.986 107 V HN 0.741 nan 8.190 nan 0.000 0.467 108 P HA -0.023 nan 4.420 nan 0.000 0.266 108 P C -0.331 176.974 177.300 0.009 0.000 1.180 108 P CA 0.238 63.251 63.100 -0.145 0.000 0.765 108 P CB 0.339 31.905 31.700 -0.222 0.000 0.806 109 D N 0.692 121.102 120.400 0.016 0.000 2.361 109 D HA 0.426 5.061 4.640 -0.007 0.000 0.239 109 D C -0.011 176.424 176.300 0.225 0.000 1.200 109 D CA 0.703 54.752 54.000 0.081 0.000 0.915 109 D CB 0.435 41.260 40.800 0.041 0.000 1.170 109 D HN 0.357 nan 8.370 nan 0.000 0.444 110 A N 0.729 123.650 122.820 0.167 0.000 2.560 110 A HA 0.357 4.673 4.320 -0.007 0.000 0.300 110 A C -0.555 177.073 177.584 0.075 0.000 1.062 110 A CA -0.683 51.443 52.037 0.149 0.000 0.767 110 A CB 0.597 19.653 19.000 0.092 0.000 1.288 110 A HN 0.326 nan 8.150 nan 0.000 0.396 111 V N 0.000 119.947 119.914 0.056 0.000 2.409 111 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 111 V CA 0.000 62.320 62.300 0.033 0.000 1.235 111 V CB 0.000 31.840 31.823 0.028 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556