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 2wwq_1_U DATA FIRST_RESID 2 DATA SEQUENCE AKIXRXDEVI VLTGKDKGKR GKVKNVLSSG KVIVEGINLV KKHQKPVPAL DATA SEQUENCE NQPGGIVEKE AAIQVSNVAI FNAATGKADR VGFRFEDGKK VRFFKSNSET DATA SEQUENCE I 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.307 177.584 -0.461 0.000 1.274 2 A CA 0.000 51.888 52.037 -0.248 0.000 0.836 2 A CB 0.000 18.902 19.000 -0.163 0.000 0.831 3 K N 1.326 121.532 120.400 -0.324 0.000 2.609 3 K HA 0.447 4.767 4.320 -0.000 0.000 0.195 3 K C -0.360 176.142 176.600 -0.163 0.000 1.144 3 K CA -0.220 55.859 56.287 -0.346 0.000 1.084 3 K CB 0.357 32.721 32.500 -0.226 0.000 0.877 3 K HN 0.446 nan 8.250 nan 0.000 0.540 9 E N 1.471 121.754 120.200 0.137 0.000 1.993 9 E HA 0.348 4.697 4.350 -0.000 0.000 0.271 9 E C -0.010 176.700 176.600 0.184 0.000 1.008 9 E CA -0.477 56.027 56.400 0.173 0.000 0.814 9 E CB 0.810 30.701 29.700 0.320 0.000 1.098 9 E HN 0.322 nan 8.360 nan 0.000 0.407 10 V N 0.216 120.180 119.914 0.083 0.000 2.713 10 V HA 0.463 4.583 4.120 -0.000 0.000 0.307 10 V C 0.813 176.909 176.094 0.004 0.000 1.052 10 V CA -0.688 61.651 62.300 0.065 0.000 0.967 10 V CB 1.870 33.715 31.823 0.037 0.000 1.019 10 V HN 0.607 nan 8.190 nan 0.000 0.459 11 I N 1.403 121.986 120.570 0.023 0.000 4.181 11 I HA 0.366 4.536 4.170 -0.000 0.000 0.331 11 I C -0.285 175.822 176.117 -0.017 0.000 1.312 11 I CA 0.137 61.419 61.300 -0.029 0.000 1.146 11 I CB 0.805 38.824 38.000 0.032 0.000 1.074 11 I HN 0.691 nan 8.210 nan 0.000 0.402 12 V N 1.572 121.487 119.914 0.002 0.000 3.436 12 V HA -0.248 3.872 4.120 -0.000 0.000 0.491 12 V C 0.808 176.904 176.094 0.003 0.000 0.682 12 V CA 0.486 62.787 62.300 0.001 0.000 2.037 12 V CB -1.012 30.805 31.823 -0.009 0.000 2.477 12 V HN 0.411 nan 8.190 nan 0.000 0.505 13 L N 4.417 125.644 121.223 0.007 0.000 2.056 13 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 13 L C 1.674 178.546 176.870 0.003 0.000 1.078 13 L CA 2.966 57.810 54.840 0.007 0.000 0.749 13 L CB -0.321 41.744 42.059 0.009 0.000 0.901 13 L HN 0.947 nan 8.230 nan 0.000 0.433 14 T N -0.239 114.316 114.554 0.001 0.000 2.918 14 T HA 0.436 4.786 4.350 -0.000 0.000 0.302 14 T C 0.471 175.169 174.700 -0.003 0.000 1.045 14 T CA -0.071 62.029 62.100 -0.000 0.000 1.114 14 T CB 0.402 69.269 68.868 -0.000 0.000 0.965 14 T HN 0.519 nan 8.240 nan 0.000 0.540 15 G N 1.696 110.495 108.800 -0.002 0.000 2.636 15 G HA2 0.349 4.309 3.960 -0.000 0.000 0.246 15 G HA3 0.349 4.309 3.960 -0.000 0.000 0.246 15 G C 0.172 175.069 174.900 -0.005 0.000 1.216 15 G CA -0.348 44.750 45.100 -0.004 0.000 0.854 15 G HN 0.950 nan 8.290 nan 0.000 0.572 16 K N -0.893 119.503 120.400 -0.007 0.000 3.556 16 K HA -0.129 4.191 4.320 -0.000 0.000 0.272 16 K C -0.061 176.532 176.600 -0.012 0.000 1.243 16 K CA 1.348 57.631 56.287 -0.008 0.000 0.981 16 K CB -0.850 31.646 32.500 -0.007 0.000 1.319 16 K HN 0.543 nan 8.250 nan 0.000 0.505 17 D N -0.612 119.780 120.400 -0.013 0.000 2.530 17 D HA 0.041 4.681 4.640 -0.000 0.000 0.290 17 D C 0.886 177.174 176.300 -0.020 0.000 1.398 17 D CA -0.186 53.803 54.000 -0.018 0.000 0.848 17 D CB 0.381 41.172 40.800 -0.015 0.000 1.279 17 D HN 0.120 nan 8.370 nan 0.000 0.483 18 K N 1.145 121.536 120.400 -0.015 0.000 2.057 18 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 18 K C 1.573 178.163 176.600 -0.016 0.000 1.049 18 K CA 1.627 57.906 56.287 -0.012 0.000 0.931 18 K CB 0.064 32.559 32.500 -0.007 0.000 0.714 18 K HN 0.084 nan 8.250 nan 0.000 0.440 19 G N 0.707 109.493 108.800 -0.023 0.000 3.453 19 G HA2 0.121 4.081 3.960 -0.000 0.000 0.263 19 G HA3 0.121 4.081 3.960 -0.000 0.000 0.263 19 G C -0.537 174.328 174.900 -0.058 0.000 1.060 19 G CA -0.364 44.718 45.100 -0.030 0.000 0.793 19 G HN 0.101 nan 8.290 nan 0.000 0.532 20 K N 0.601 120.965 120.400 -0.060 0.000 2.098 20 K HA 0.645 4.965 4.320 -0.000 0.000 0.261 20 K C 0.051 176.589 176.600 -0.104 0.000 0.987 20 K CA -0.440 55.801 56.287 -0.075 0.000 0.916 20 K CB 1.791 34.261 32.500 -0.051 0.000 1.039 20 K HN 0.018 nan 8.250 nan 0.000 0.455 21 R N -0.306 120.111 120.500 -0.137 0.000 2.981 21 R HA 0.710 5.050 4.340 -0.000 0.000 0.228 21 R C -0.309 175.920 176.300 -0.118 0.000 1.421 21 R CA -0.811 55.179 56.100 -0.183 0.000 1.073 21 R CB 1.737 31.841 30.300 -0.326 0.000 1.568 21 R HN 0.826 nan 8.270 nan 0.000 0.514 22 G N 0.013 108.746 108.800 -0.110 0.000 2.336 22 G HA2 0.115 4.075 3.960 -0.000 0.000 0.300 22 G HA3 0.115 4.075 3.960 -0.000 0.000 0.300 22 G C -1.807 173.071 174.900 -0.037 0.000 1.375 22 G CA -0.932 44.131 45.100 -0.061 0.000 0.885 22 G HN 0.130 nan 8.290 nan 0.000 0.599 23 K N -0.243 120.146 120.400 -0.019 0.000 2.098 23 K HA 0.600 4.920 4.320 -0.000 0.000 0.261 23 K C -0.006 176.593 176.600 -0.002 0.000 0.987 23 K CA -0.629 55.657 56.287 -0.002 0.000 0.916 23 K CB 1.956 34.456 32.500 0.000 0.000 1.039 23 K HN 0.436 nan 8.250 nan 0.000 0.455 24 V N 3.584 123.501 119.914 0.005 0.000 2.288 24 V HA 0.132 4.252 4.120 -0.000 0.000 0.266 24 V C 1.636 177.730 176.094 -0.001 0.000 1.048 24 V CA -0.487 61.814 62.300 0.002 0.000 0.842 24 V CB 0.698 32.524 31.823 0.005 0.000 1.064 24 V HN 0.719 nan 8.190 nan 0.000 0.472 25 K N 3.431 123.829 120.400 -0.004 0.000 2.034 25 K HA -0.194 4.126 4.320 -0.000 0.000 0.214 25 K C 0.628 177.224 176.600 -0.007 0.000 1.051 25 K CA 2.281 58.565 56.287 -0.005 0.000 0.931 25 K CB 0.129 32.625 32.500 -0.006 0.000 0.715 25 K HN 0.974 nan 8.250 nan 0.000 0.446 26 N N -2.583 116.112 118.700 -0.009 0.000 2.504 26 N HA 0.240 4.980 4.740 -0.000 0.000 0.268 26 N C -1.586 173.916 175.510 -0.013 0.000 1.184 26 N CA -0.904 52.139 53.050 -0.011 0.000 0.875 26 N CB 1.902 40.383 38.487 -0.010 0.000 1.630 26 N HN -0.241 nan 8.380 nan 0.000 0.486 27 V N 1.125 121.029 119.914 -0.017 0.000 2.483 27 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 27 V C -0.058 176.025 176.094 -0.018 0.000 1.035 27 V CA -0.726 61.563 62.300 -0.019 0.000 0.896 27 V CB 1.055 32.861 31.823 -0.028 0.000 0.986 27 V HN 0.597 nan 8.190 nan 0.000 0.447 28 L N 2.698 123.912 121.223 -0.014 0.000 2.344 28 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 28 L C 1.381 178.243 176.870 -0.013 0.000 1.035 28 L CA -0.198 54.635 54.840 -0.012 0.000 0.807 28 L CB 1.893 43.947 42.059 -0.009 0.000 1.237 28 L HN 0.671 nan 8.230 nan 0.000 0.442 29 S N -0.549 115.144 115.700 -0.011 0.000 2.423 29 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 29 S C 1.413 176.008 174.600 -0.009 0.000 1.014 29 S CA 1.241 59.435 58.200 -0.011 0.000 0.965 29 S CB -0.087 63.107 63.200 -0.009 0.000 0.785 29 S HN 0.801 nan 8.310 nan 0.000 0.495 30 S N 0.431 116.127 115.700 -0.007 0.000 2.660 30 S HA 0.477 4.947 4.470 -0.000 0.000 0.227 30 S C 1.149 175.746 174.600 -0.005 0.000 0.948 30 S CA 0.178 58.375 58.200 -0.005 0.000 0.948 30 S CB 0.074 63.272 63.200 -0.004 0.000 0.779 30 S HN 0.671 nan 8.310 nan 0.000 0.487 31 G N 0.711 109.507 108.800 -0.007 0.000 2.142 31 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.225 31 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.225 31 G C -0.211 174.686 174.900 -0.006 0.000 1.015 31 G CA -0.138 44.958 45.100 -0.006 0.000 0.716 31 G HN 0.554 nan 8.290 nan 0.000 0.508 32 K N -0.812 119.584 120.400 -0.006 0.000 2.295 32 K HA 0.840 5.160 4.320 -0.000 0.000 0.239 32 K C 0.371 176.966 176.600 -0.007 0.000 0.991 32 K CA -0.401 55.883 56.287 -0.005 0.000 0.845 32 K CB 2.801 35.299 32.500 -0.004 0.000 1.197 32 K HN 0.657 nan 8.250 nan 0.000 0.441 33 V N -2.221 117.689 119.914 -0.006 0.000 3.156 33 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 33 V C -1.095 174.995 176.094 -0.006 0.000 1.234 33 V CA -1.066 61.230 62.300 -0.007 0.000 1.065 33 V CB 1.770 33.589 31.823 -0.006 0.000 1.088 33 V HN 0.513 nan 8.190 nan 0.000 0.451 34 I N 1.928 122.494 120.570 -0.007 0.000 2.382 34 I HA 0.553 4.723 4.170 -0.000 0.000 0.286 34 I C -0.433 175.679 176.117 -0.007 0.000 1.002 34 I CA -0.433 60.863 61.300 -0.007 0.000 1.135 34 I CB 1.431 39.426 38.000 -0.007 0.000 1.288 34 I HN 0.494 nan 8.210 nan 0.000 0.448 35 V N 6.066 125.975 119.914 -0.008 0.000 2.547 35 V HA 0.383 4.503 4.120 -0.000 0.000 0.299 35 V C 0.057 176.143 176.094 -0.013 0.000 1.040 35 V CA -0.821 61.473 62.300 -0.010 0.000 0.913 35 V CB 2.128 33.944 31.823 -0.011 0.000 0.992 35 V HN 0.611 nan 8.190 nan 0.000 0.449 36 E N 1.766 121.957 120.200 -0.016 0.000 2.231 36 E HA 0.602 4.951 4.350 -0.000 0.000 0.277 36 E C 0.903 177.489 176.600 -0.023 0.000 0.999 36 E CA 0.549 56.938 56.400 -0.018 0.000 0.827 36 E CB 1.339 31.029 29.700 -0.017 0.000 1.101 36 E HN 1.011 nan 8.360 nan 0.000 0.393 37 G N 2.081 110.868 108.800 -0.022 0.000 2.159 37 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 37 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 37 G C 0.571 175.457 174.900 -0.024 0.000 0.977 37 G CA 0.612 45.698 45.100 -0.024 0.000 0.652 37 G HN 0.602 nan 8.290 nan 0.000 0.531 38 I N -4.765 115.792 120.570 -0.021 0.000 4.461 38 I HA 0.332 4.502 4.170 -0.000 0.000 0.364 38 I C 0.611 176.719 176.117 -0.015 0.000 1.246 38 I CA -0.267 61.021 61.300 -0.020 0.000 1.230 38 I CB 0.081 38.066 38.000 -0.025 0.000 1.929 38 I HN -0.068 nan 8.210 nan 0.000 0.660 39 N N 2.490 121.182 118.700 -0.013 0.000 2.205 39 N HA 0.264 5.004 4.740 -0.000 0.000 0.201 39 N C 0.637 176.142 175.510 -0.008 0.000 1.128 39 N CA -0.205 52.840 53.050 -0.009 0.000 0.867 39 N CB 0.521 39.003 38.487 -0.008 0.000 0.996 39 N HN 0.503 nan 8.380 nan 0.000 0.503 40 L N 0.227 121.443 121.223 -0.011 0.000 2.747 40 L HA 0.030 4.370 4.340 -0.000 0.000 0.286 40 L C -0.090 176.775 176.870 -0.010 0.000 1.216 40 L CA -0.071 54.761 54.840 -0.012 0.000 0.930 40 L CB -0.393 41.657 42.059 -0.016 0.000 1.216 40 L HN -0.179 nan 8.230 nan 0.000 0.486 41 V N 1.387 121.295 119.914 -0.009 0.000 2.914 41 V HA 0.502 4.622 4.120 -0.000 0.000 0.314 41 V C 0.038 176.123 176.094 -0.015 0.000 1.084 41 V CA -1.147 61.151 62.300 -0.003 0.000 0.963 41 V CB 1.870 33.699 31.823 0.010 0.000 1.025 41 V HN 0.776 nan 8.190 nan 0.000 0.432 42 K N 1.353 121.741 120.400 -0.019 0.000 2.778 42 K HA 0.302 4.622 4.320 -0.000 0.000 0.238 42 K C -0.175 176.373 176.600 -0.088 0.000 1.233 42 K CA -0.601 55.644 56.287 -0.070 0.000 1.195 42 K CB 0.306 32.747 32.500 -0.099 0.000 1.743 42 K HN 0.662 nan 8.250 nan 0.000 0.418 43 K N 2.301 122.685 120.400 -0.027 0.000 2.405 43 K HA -0.110 4.210 4.320 -0.000 0.000 0.273 43 K C -0.507 176.097 176.600 0.007 0.000 1.116 43 K CA 0.532 56.832 56.287 0.021 0.000 1.155 43 K CB -0.138 32.371 32.500 0.017 0.000 0.858 43 K HN 0.328 nan 8.250 nan 0.000 0.477 44 H N 4.894 123.962 119.070 -0.003 0.000 3.330 44 H HA -0.035 4.521 4.556 -0.000 0.000 0.260 44 H C -0.090 175.236 175.328 -0.003 0.000 1.439 44 H CA 0.003 56.049 56.048 -0.003 0.000 1.540 44 H CB 0.195 29.955 29.762 -0.003 0.000 1.698 44 H HN 0.626 nan 8.280 nan 0.000 0.516 45 Q N 3.322 123.164 119.800 0.070 0.000 2.263 45 Q HA -0.013 4.327 4.340 -0.000 0.000 0.289 45 Q C -0.065 175.965 176.000 0.049 0.000 1.061 45 Q CA 0.310 56.139 55.803 0.044 0.000 0.927 45 Q CB 0.577 29.325 28.738 0.016 0.000 1.154 45 Q HN 0.504 nan 8.270 nan 0.000 0.378 46 K N 5.848 126.272 120.400 0.039 0.000 2.130 46 K HA 0.511 4.831 4.320 -0.000 0.000 0.268 46 K C -2.458 174.154 176.600 0.020 0.000 0.983 46 K CA -1.874 54.432 56.287 0.031 0.000 0.893 46 K CB 1.136 33.650 32.500 0.024 0.000 1.066 46 K HN 0.379 nan 8.250 nan 0.000 0.450 47 P HA 0.176 nan 4.420 nan 0.000 0.296 47 P C -1.229 176.076 177.300 0.008 0.000 1.306 47 P CA -0.592 62.514 63.100 0.010 0.000 0.818 47 P CB 1.449 33.155 31.700 0.009 0.000 0.969 48 V N 0.209 120.126 119.914 0.006 0.000 3.114 48 V HA 0.707 4.827 4.120 -0.000 0.000 0.308 48 V C -2.884 173.212 176.094 0.003 0.000 1.168 48 V CA -2.864 59.438 62.300 0.005 0.000 1.015 48 V CB 2.113 33.938 31.823 0.004 0.000 1.050 48 V HN 0.318 nan 8.190 nan 0.000 0.433 49 P HA 0.467 nan 4.420 nan 0.000 0.276 49 P C 0.071 177.372 177.300 0.002 0.000 1.252 49 P CA 0.968 64.069 63.100 0.002 0.000 0.802 49 P CB 1.241 32.942 31.700 0.002 0.000 1.035 50 A N 0.438 123.258 122.820 0.001 0.000 2.546 50 A HA -0.113 4.207 4.320 -0.000 0.000 0.295 50 A C 0.311 177.896 177.584 0.001 0.000 1.455 50 A CA 0.647 52.685 52.037 0.001 0.000 0.730 50 A CB -2.652 16.349 19.000 0.001 0.000 1.111 50 A HN 0.586 nan 8.150 nan 0.000 0.411 51 L N -2.584 118.639 121.223 0.001 0.000 0.584 51 L HA -0.217 4.123 4.340 -0.000 0.000 0.356 51 L C 0.619 177.490 176.870 0.002 0.000 0.992 51 L CA 0.806 55.647 54.840 0.001 0.000 1.223 51 L CB -0.383 41.677 42.059 0.001 0.000 0.009 51 L HN 1.428 nan 8.230 nan 0.000 0.091 52 N N -0.665 118.036 118.700 0.002 0.000 2.862 52 N HA -0.147 4.593 4.740 -0.000 0.000 0.246 52 N C 0.477 175.989 175.510 0.003 0.000 1.101 52 N CA 0.952 54.004 53.050 0.003 0.000 0.679 52 N CB -0.594 37.896 38.487 0.005 0.000 0.986 52 N HN 0.600 nan 8.380 nan 0.000 0.557 53 Q N -1.352 118.449 119.800 0.002 0.000 2.083 53 Q HA 0.136 4.476 4.340 -0.000 0.000 0.198 53 Q C -1.286 174.715 176.000 0.002 0.000 0.969 53 Q CA 1.263 57.067 55.803 0.002 0.000 0.838 53 Q CB -0.867 27.871 28.738 0.001 0.000 0.900 53 Q HN 0.504 nan 8.270 nan 0.000 0.436 54 P HA 0.223 nan 4.420 nan 0.000 0.280 54 P C -0.488 176.813 177.300 0.002 0.000 1.244 54 P CA 0.094 63.194 63.100 -0.000 0.000 0.784 54 P CB 1.148 32.846 31.700 -0.003 0.000 0.913 55 G N 1.747 110.549 108.800 0.003 0.000 2.547 55 G HA2 0.583 4.543 3.960 -0.000 0.000 0.327 55 G HA3 0.583 4.543 3.960 -0.000 0.000 0.327 55 G C -0.370 174.531 174.900 0.003 0.000 1.118 55 G CA -0.552 44.553 45.100 0.007 0.000 1.022 55 G HN 0.673 nan 8.290 nan 0.000 0.464 56 G N 1.090 109.889 108.800 -0.003 0.000 2.698 56 G HA2 0.462 4.422 3.960 -0.000 0.000 0.293 56 G HA3 0.462 4.422 3.960 -0.000 0.000 0.293 56 G C -0.514 174.362 174.900 -0.040 0.000 1.437 56 G CA -0.942 44.146 45.100 -0.019 0.000 0.852 56 G HN 0.599 nan 8.290 nan 0.000 0.499 57 I N 2.209 122.724 120.570 -0.093 0.000 2.357 57 I HA 0.143 4.313 4.170 -0.000 0.000 0.300 57 I C 1.159 177.185 176.117 -0.151 0.000 1.159 57 I CA -0.475 60.691 61.300 -0.224 0.000 1.339 57 I CB -0.015 37.742 38.000 -0.405 0.000 1.458 57 I HN 0.338 nan 8.210 nan 0.000 0.577 58 V N 3.152 123.008 119.914 -0.096 0.000 3.185 58 V HA 0.288 4.408 4.120 -0.000 0.000 0.305 58 V C 0.403 176.457 176.094 -0.067 0.000 1.090 58 V CA -0.584 61.678 62.300 -0.062 0.000 1.107 58 V CB 0.671 32.473 31.823 -0.034 0.000 1.061 58 V HN 0.500 nan 8.190 nan 0.000 0.480 59 E N 1.874 122.046 120.200 -0.047 0.000 2.175 59 E HA 0.473 4.823 4.350 -0.000 0.000 0.278 59 E C -0.725 175.859 176.600 -0.026 0.000 0.969 59 E CA -0.443 55.934 56.400 -0.039 0.000 0.796 59 E CB 1.890 31.569 29.700 -0.034 0.000 1.104 59 E HN 0.749 nan 8.360 nan 0.000 0.395 60 K N 2.637 123.025 120.400 -0.019 0.000 2.507 60 K HA 0.133 4.453 4.320 -0.000 0.000 0.252 60 K C -0.693 175.901 176.600 -0.009 0.000 0.943 60 K CA -0.583 55.697 56.287 -0.011 0.000 0.808 60 K CB 1.163 33.660 32.500 -0.005 0.000 1.142 60 K HN 0.219 nan 8.250 nan 0.000 0.426 61 E N 2.875 123.069 120.200 -0.010 0.000 2.493 61 E HA -0.035 4.315 4.350 -0.000 0.000 0.255 61 E C 0.377 176.974 176.600 -0.006 0.000 0.999 61 E CA 0.156 56.551 56.400 -0.009 0.000 0.934 61 E CB 1.285 30.979 29.700 -0.010 0.000 0.940 61 E HN 0.747 nan 8.360 nan 0.000 0.473 62 A N 3.646 126.463 122.820 -0.004 0.000 1.903 62 A HA 0.482 4.802 4.320 -0.000 0.000 0.217 62 A C 0.482 178.065 177.584 -0.002 0.000 1.387 62 A CA 1.135 53.171 52.037 -0.001 0.000 0.604 62 A CB 0.102 19.102 19.000 0.001 0.000 1.043 62 A HN 0.784 nan 8.150 nan 0.000 0.481 63 A N -1.831 120.987 122.820 -0.002 0.000 2.449 63 A HA 0.487 4.807 4.320 -0.000 0.000 0.304 63 A C -0.954 176.628 177.584 -0.003 0.000 1.004 63 A CA -0.218 51.817 52.037 -0.003 0.000 0.871 63 A CB -0.504 18.494 19.000 -0.003 0.000 1.092 63 A HN 0.950 nan 8.150 nan 0.000 0.364 64 I N 1.344 121.912 120.570 -0.003 0.000 2.982 64 I HA 0.489 4.659 4.170 -0.000 0.000 0.312 64 I C 0.457 176.573 176.117 -0.002 0.000 1.041 64 I CA -0.731 60.568 61.300 -0.002 0.000 1.053 64 I CB 1.476 39.474 38.000 -0.003 0.000 1.248 64 I HN 0.784 nan 8.210 nan 0.000 0.471 65 Q N 1.595 121.394 119.800 -0.001 0.000 2.584 65 Q HA 0.037 4.377 4.340 -0.000 0.000 0.235 65 Q C 0.283 176.283 176.000 0.000 0.000 1.079 65 Q CA 0.251 56.054 55.803 -0.000 0.000 0.977 65 Q CB 0.946 29.685 28.738 0.001 0.000 1.293 65 Q HN 0.579 nan 8.270 nan 0.000 0.553 66 V N 0.719 120.634 119.914 0.000 0.000 3.542 66 V HA 0.026 4.146 4.120 -0.000 0.000 0.296 66 V C 0.666 176.763 176.094 0.005 0.000 1.364 66 V CA 0.687 62.987 62.300 0.001 0.000 1.118 66 V CB 0.239 32.059 31.823 -0.004 0.000 0.972 66 V HN 0.635 nan 8.190 nan 0.000 0.430 67 S N 0.599 116.303 115.700 0.006 0.000 2.603 67 S HA 0.212 4.682 4.470 -0.000 0.000 0.232 67 S C 1.171 175.776 174.600 0.010 0.000 1.016 67 S CA -0.144 58.062 58.200 0.010 0.000 0.976 67 S CB 0.093 63.298 63.200 0.009 0.000 0.921 67 S HN 0.606 nan 8.310 nan 0.000 0.516 68 N N 1.754 120.458 118.700 0.007 0.000 2.336 68 N HA 0.080 4.820 4.740 -0.000 0.000 0.189 68 N C 0.365 175.880 175.510 0.008 0.000 1.113 68 N CA 0.102 53.156 53.050 0.006 0.000 0.858 68 N CB 0.270 38.759 38.487 0.003 0.000 0.970 68 N HN 0.379 nan 8.380 nan 0.000 0.471 69 V N -1.459 118.462 119.914 0.011 0.000 2.732 69 V HA 0.835 4.955 4.120 -0.000 0.000 0.297 69 V C 0.313 176.421 176.094 0.023 0.000 1.060 69 V CA -1.249 61.060 62.300 0.016 0.000 1.038 69 V CB 1.064 32.898 31.823 0.019 0.000 1.003 69 V HN 0.090 nan 8.190 nan 0.000 0.481 70 A N 4.369 127.206 122.820 0.028 0.000 2.469 70 A HA 0.906 5.226 4.320 -0.000 0.000 0.299 70 A C -0.730 176.885 177.584 0.052 0.000 1.098 70 A CA -0.945 51.113 52.037 0.035 0.000 0.737 70 A CB 1.530 20.545 19.000 0.025 0.000 1.312 70 A HN 0.894 nan 8.150 nan 0.000 0.414 71 I N 1.139 121.745 120.570 0.060 0.000 2.404 71 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 71 I C -0.464 175.694 176.117 0.067 0.000 0.992 71 I CA -0.512 60.845 61.300 0.095 0.000 1.149 71 I CB 1.406 39.500 38.000 0.157 0.000 1.315 71 I HN 0.663 nan 8.210 nan 0.000 0.446 72 F N 5.671 125.581 119.950 -0.067 0.000 2.553 72 F HA 0.150 4.677 4.527 -0.000 0.000 0.356 72 F C 0.230 175.877 175.800 -0.255 0.000 1.142 72 F CA 0.401 58.331 58.000 -0.116 0.000 1.322 72 F CB 0.262 39.236 39.000 -0.044 0.000 1.126 72 F HN 0.486 nan 8.300 nan 0.000 0.599 73 N N 1.670 119.859 118.700 -0.852 0.000 2.469 73 N HA 0.614 5.354 4.740 -0.000 0.000 0.286 73 N C 0.224 175.073 175.510 -1.101 0.000 1.275 73 N CA 0.036 52.512 53.050 -0.956 0.000 0.790 73 N CB 1.720 39.693 38.487 -0.857 0.000 1.446 73 N HN 0.536 nan 8.380 nan 0.000 0.501 74 A N 0.170 122.648 122.820 -0.571 0.000 1.854 74 A HA 0.128 4.448 4.320 -0.000 0.000 0.214 74 A C 1.428 178.792 177.584 -0.368 0.000 1.192 74 A CA 2.013 53.813 52.037 -0.395 0.000 0.611 74 A CB -0.817 18.116 19.000 -0.111 0.000 0.832 74 A HN 0.612 nan 8.150 nan 0.000 0.442 75 A N -1.673 120.983 122.820 -0.273 0.000 2.348 75 A HA 0.484 4.804 4.320 -0.000 0.000 0.224 75 A C 0.491 177.981 177.584 -0.156 0.000 1.227 75 A CA 0.787 52.728 52.037 -0.159 0.000 0.885 75 A CB 0.082 19.025 19.000 -0.095 0.000 0.933 75 A HN 0.329 nan 8.150 nan 0.000 0.506 76 T N -2.330 112.071 114.554 -0.255 0.000 2.923 76 T HA 0.472 4.822 4.350 -0.000 0.000 0.311 76 T C 1.111 175.713 174.700 -0.163 0.000 1.183 76 T CA -0.099 61.902 62.100 -0.166 0.000 1.020 76 T CB 1.644 70.409 68.868 -0.172 0.000 1.165 76 T HN 0.145 nan 8.240 nan 0.000 0.482 77 G N 1.305 110.126 108.800 0.034 0.000 2.394 77 G HA2 0.009 3.969 3.960 -0.000 0.000 0.215 77 G HA3 0.009 3.969 3.960 -0.000 0.000 0.215 77 G C 0.563 175.543 174.900 0.134 0.000 1.165 77 G CA 0.486 45.719 45.100 0.222 0.000 0.784 77 G HN 0.568 nan 8.290 nan 0.000 0.535 78 K N 0.158 120.566 120.400 0.014 0.000 2.143 78 K HA 0.497 4.817 4.320 -0.000 0.000 0.239 78 K C 0.191 176.723 176.600 -0.113 0.000 1.048 78 K CA -0.047 56.224 56.287 -0.025 0.000 0.867 78 K CB 0.527 33.008 32.500 -0.032 0.000 1.088 78 K HN 0.217 nan 8.250 nan 0.000 0.510 79 A N 1.111 123.874 122.820 -0.095 0.000 2.281 79 A HA 0.278 4.598 4.320 -0.000 0.000 0.329 79 A C -0.650 176.878 177.584 -0.093 0.000 1.122 79 A CA -0.517 51.437 52.037 -0.139 0.000 0.850 79 A CB 0.557 19.534 19.000 -0.038 0.000 1.207 79 A HN 0.844 nan 8.150 nan 0.000 0.495 80 D N -0.419 119.948 120.400 -0.055 0.000 2.837 80 D HA 0.389 5.029 4.640 -0.000 0.000 0.340 80 D C -0.007 176.350 176.300 0.094 0.000 1.451 80 D CA -0.615 53.396 54.000 0.018 0.000 0.798 80 D CB -0.171 40.634 40.800 0.008 0.000 1.169 80 D HN 0.439 nan 8.370 nan 0.000 0.449 81 R N -1.616 118.954 120.500 0.117 0.000 3.787 81 R HA -0.065 4.275 4.340 -0.000 0.000 0.522 81 R C -1.200 175.211 176.300 0.185 0.000 0.298 81 R CA 0.628 56.805 56.100 0.128 0.000 1.623 81 R CB -0.836 29.502 30.300 0.063 0.000 1.117 81 R HN 0.132 nan 8.270 nan 0.000 0.540 82 V N 1.343 121.313 119.914 0.093 0.000 2.444 82 V HA 0.735 4.855 4.120 -0.000 0.000 0.294 82 V C 0.969 176.942 176.094 -0.201 0.000 1.022 82 V CA -0.164 62.113 62.300 -0.037 0.000 0.850 82 V CB 2.025 33.849 31.823 0.000 0.000 0.992 82 V HN 0.869 nan 8.190 nan 0.000 0.426 83 G N 3.693 112.140 108.800 -0.588 0.000 2.389 83 G HA2 0.747 4.707 3.960 -0.000 0.000 0.317 83 G HA3 0.747 4.707 3.960 -0.000 0.000 0.317 83 G C -1.037 172.855 174.900 -1.680 0.000 1.137 83 G CA -0.418 44.078 45.100 -1.007 0.000 0.870 83 G HN 0.747 nan 8.290 nan 0.000 0.496 84 F N 0.793 120.201 119.950 -0.904 0.000 2.617 84 F HA 0.783 5.310 4.527 -0.000 0.000 0.325 84 F C 0.175 175.827 175.800 -0.246 0.000 1.179 84 F CA -1.414 56.172 58.000 -0.689 0.000 0.965 84 F CB 2.042 40.780 39.000 -0.438 0.000 1.232 84 F HN 0.421 nan 8.300 nan 0.000 0.461 85 R N 2.332 122.838 120.500 0.010 0.000 2.284 85 R HA 0.230 4.570 4.340 -0.000 0.000 0.204 85 R C -1.295 175.236 176.300 0.385 0.000 0.736 85 R CA -0.129 56.059 56.100 0.147 0.000 1.059 85 R CB -0.062 30.340 30.300 0.170 0.000 1.581 85 R HN 0.768 nan 8.270 nan 0.000 0.450 86 F N 2.195 122.373 119.950 0.379 0.000 2.408 86 F HA 0.381 4.907 4.527 -0.000 0.000 0.344 86 F C 0.592 176.469 175.800 0.128 0.000 1.112 86 F CA -0.654 57.450 58.000 0.174 0.000 1.096 86 F CB 1.415 40.487 39.000 0.121 0.000 1.129 86 F HN -0.399 nan 8.300 nan 0.000 0.486 87 E N 2.987 123.346 120.200 0.265 0.000 2.165 87 E HA 0.212 4.562 4.350 -0.000 0.000 0.266 87 E C -0.734 175.927 176.600 0.102 0.000 0.889 87 E CA -0.253 56.239 56.400 0.153 0.000 0.756 87 E CB 1.809 31.576 29.700 0.111 0.000 1.131 87 E HN 0.593 nan 8.360 nan 0.000 0.411 88 D N 1.324 121.778 120.400 0.091 0.000 2.594 88 D HA 0.185 4.825 4.640 -0.000 0.000 0.256 88 D C 0.773 177.102 176.300 0.049 0.000 1.393 88 D CA 0.188 54.226 54.000 0.063 0.000 0.797 88 D CB 1.148 41.993 40.800 0.076 0.000 1.110 88 D HN 0.743 nan 8.370 nan 0.000 0.495 89 G N 1.766 110.596 108.800 0.051 0.000 2.179 89 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 89 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 89 G C 0.395 175.324 174.900 0.048 0.000 0.990 89 G CA 0.263 45.388 45.100 0.041 0.000 0.646 89 G HN 0.306 nan 8.290 nan 0.000 0.517 90 K N -0.791 119.648 120.400 0.065 0.000 2.617 90 K HA 0.503 4.823 4.320 -0.000 0.000 0.293 90 K C -0.903 175.757 176.600 0.100 0.000 1.034 90 K CA -1.038 55.289 56.287 0.067 0.000 0.884 90 K CB 0.905 33.432 32.500 0.046 0.000 1.541 90 K HN 0.008 nan 8.250 nan 0.000 0.409 91 K N 1.010 121.470 120.400 0.100 0.000 2.451 91 K HA 0.212 4.532 4.320 -0.000 0.000 0.280 91 K C -0.992 175.674 176.600 0.111 0.000 1.020 91 K CA 0.056 56.423 56.287 0.134 0.000 1.008 91 K CB 0.836 33.433 32.500 0.162 0.000 0.917 91 K HN 0.253 nan 8.250 nan 0.000 0.478 92 V N 3.886 123.895 119.914 0.158 0.000 2.789 92 V HA 0.421 4.541 4.120 -0.000 0.000 0.311 92 V C 0.175 176.338 176.094 0.115 0.000 1.073 92 V CA -1.025 61.362 62.300 0.146 0.000 0.921 92 V CB 1.999 33.957 31.823 0.225 0.000 1.009 92 V HN 0.709 nan 8.190 nan 0.000 0.426 93 R N 2.702 123.197 120.500 -0.010 0.000 2.517 93 R HA 0.839 5.179 4.340 -0.000 0.000 0.250 93 R C -1.211 175.016 176.300 -0.121 0.000 1.213 93 R CA -0.304 55.654 56.100 -0.236 0.000 1.146 93 R CB 0.863 31.009 30.300 -0.256 0.000 1.279 93 R HN 0.728 nan 8.270 nan 0.000 0.597 94 F N -2.899 116.850 119.950 -0.335 0.000 2.643 94 F HA 0.213 4.740 4.527 -0.000 0.000 0.310 94 F C -1.546 173.997 175.800 -0.429 0.000 1.017 94 F CA -1.297 56.483 58.000 -0.367 0.000 1.019 94 F CB -0.392 38.432 39.000 -0.293 0.000 1.269 94 F HN 0.265 nan 8.300 nan 0.000 0.513 95 F N 3.632 123.652 119.950 0.117 0.000 2.506 95 F HA 0.258 4.785 4.527 -0.000 0.000 0.369 95 F C 1.162 177.061 175.800 0.164 0.000 1.114 95 F CA -0.371 57.671 58.000 0.070 0.000 1.121 95 F CB 0.509 39.536 39.000 0.045 0.000 1.104 95 F HN 0.544 nan 8.300 nan 0.000 0.564 96 K N 1.120 121.682 120.400 0.269 0.000 2.518 96 K HA 0.139 4.459 4.320 -0.000 0.000 0.276 96 K C 0.527 177.258 176.600 0.219 0.000 0.974 96 K CA 0.267 56.733 56.287 0.299 0.000 0.986 96 K CB 0.243 32.854 32.500 0.185 0.000 0.901 96 K HN 0.656 nan 8.250 nan 0.000 0.497 97 S N 1.366 117.174 115.700 0.180 0.000 3.533 97 S HA -0.190 4.280 4.470 -0.000 0.000 0.287 97 S C -0.252 174.420 174.600 0.120 0.000 1.241 97 S CA 1.073 59.346 58.200 0.121 0.000 0.858 97 S CB -2.376 60.875 63.200 0.085 0.000 1.033 97 S HN 1.095 nan 8.310 nan 0.000 0.619 98 N N -2.803 115.988 118.700 0.152 0.000 1.926 98 N HA 0.032 4.772 4.740 -0.000 0.000 0.236 98 N C -0.408 175.191 175.510 0.147 0.000 1.483 98 N CA -0.123 53.001 53.050 0.123 0.000 0.857 98 N CB -0.342 38.214 38.487 0.116 0.000 1.084 98 N HN 0.192 nan 8.380 nan 0.000 0.647 99 S N 0.937 116.760 115.700 0.204 0.000 3.415 99 S HA -0.252 4.218 4.470 -0.000 0.000 0.257 99 S C 1.069 175.789 174.600 0.201 0.000 0.773 99 S CA 1.163 59.494 58.200 0.219 0.000 1.382 99 S CB -0.785 62.441 63.200 0.044 0.000 1.146 99 S HN 0.606 nan 8.310 nan 0.000 0.432 100 E N 2.173 122.508 120.200 0.224 0.000 2.110 100 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 100 E C 0.676 177.360 176.600 0.139 0.000 0.988 100 E CA 1.190 57.694 56.400 0.172 0.000 0.804 100 E CB -0.070 29.756 29.700 0.210 0.000 0.745 100 E HN 1.053 nan 8.360 nan 0.000 0.458 101 T N -1.250 113.410 114.554 0.176 0.000 2.340 101 T HA -0.202 4.148 4.350 -0.000 0.000 0.534 101 T C -0.512 174.223 174.700 0.057 0.000 0.845 101 T CA 0.586 62.781 62.100 0.158 0.000 2.838 101 T CB -2.056 66.919 68.868 0.178 0.000 1.755 101 T HN 0.278 nan 8.240 nan 0.000 0.500 102 I N 0.000 120.550 120.570 -0.034 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.240 61.300 -0.099 0.000 1.566 102 I CB 0.000 37.807 38.000 -0.321 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494