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 2bt6_1_B DATA FIRST_RESID 5 DATA SEQUENCE DKITVHFINR DGETLTTKGK IGDSLLDVVV QNNLDIDGFG ACEGTLACST DATA SEQUENCE CHLIFEQHIF EKLEAITDEE NDMLDLAYGL TDRSRLGCQI CLTKAMDNMT DATA SEQUENCE VRVP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.305 176.300 0.009 0.000 2.045 5 D CA 0.000 54.005 54.000 0.008 0.000 0.868 5 D CB 0.000 40.804 40.800 0.007 0.000 0.688 6 K N 0.981 121.385 120.400 0.007 0.000 2.358 6 K HA 0.655 4.976 4.320 0.000 0.000 0.260 6 K C -0.914 175.687 176.600 0.003 0.000 0.956 6 K CA -0.840 55.451 56.287 0.006 0.000 0.834 6 K CB 1.354 33.857 32.500 0.006 0.000 1.102 6 K HN 0.427 nan 8.250 nan 0.000 0.431 7 I N 0.044 120.614 120.570 0.000 0.000 2.603 7 I HA 0.491 4.661 4.170 0.000 0.000 0.300 7 I C -0.541 175.557 176.117 -0.032 0.000 1.017 7 I CA -0.638 60.656 61.300 -0.010 0.000 1.098 7 I CB 2.299 40.296 38.000 -0.005 0.000 1.279 7 I HN 0.317 nan 8.210 nan 0.000 0.437 8 T N 4.604 119.120 114.554 -0.063 0.000 2.845 8 T HA 0.561 4.911 4.350 0.000 0.000 0.288 8 T C -0.243 174.316 174.700 -0.234 0.000 0.980 8 T CA -0.348 61.667 62.100 -0.141 0.000 1.071 8 T CB 1.441 70.213 68.868 -0.159 0.000 0.941 8 T HN 0.436 nan 8.240 nan 0.000 0.487 9 V N 4.219 123.967 119.914 -0.277 0.000 2.638 9 V HA 0.341 4.461 4.120 0.000 0.000 0.306 9 V C -0.690 175.166 176.094 -0.396 0.000 1.052 9 V CA -1.031 61.065 62.300 -0.341 0.000 0.885 9 V CB 1.825 33.499 31.823 -0.247 0.000 0.999 9 V HN 0.857 nan 8.190 nan 0.000 0.424 10 H N 4.203 123.181 119.070 -0.153 0.000 2.519 10 H HA 0.476 5.032 4.556 0.000 0.000 0.316 10 H C -1.206 173.994 175.328 -0.214 0.000 1.065 10 H CA -0.376 55.626 56.048 -0.076 0.000 1.264 10 H CB 1.191 30.919 29.762 -0.057 0.000 1.413 10 H HN 0.442 nan 8.280 nan 0.000 0.465 11 F N 2.872 122.820 119.950 -0.004 0.000 2.411 11 F HA 0.313 4.840 4.527 0.000 0.000 0.352 11 F C 0.783 176.549 175.800 -0.056 0.000 1.123 11 F CA -0.642 57.310 58.000 -0.080 0.000 1.044 11 F CB 1.042 39.951 39.000 -0.151 0.000 1.135 11 F HN 0.331 nan 8.300 nan 0.000 0.461 12 I N 3.896 124.509 120.570 0.073 0.000 2.322 12 I HA 0.111 4.282 4.170 0.000 0.000 0.292 12 I C 0.331 176.471 176.117 0.038 0.000 1.060 12 I CA -0.370 60.953 61.300 0.037 0.000 1.309 12 I CB 0.282 38.279 38.000 -0.004 0.000 1.415 12 I HN 0.543 nan 8.210 nan 0.000 0.492 13 N N 5.025 123.744 118.700 0.032 0.000 2.381 13 N HA 0.105 4.845 4.740 0.000 0.000 0.254 13 N C 1.099 176.618 175.510 0.016 0.000 1.264 13 N CA -0.031 53.026 53.050 0.013 0.000 0.942 13 N CB 0.882 39.364 38.487 -0.008 0.000 1.190 13 N HN 0.420 nan 8.380 nan 0.000 0.495 14 R N -0.129 120.384 120.500 0.022 0.000 2.193 14 R HA -0.124 4.216 4.340 0.000 0.000 0.229 14 R C 0.160 176.471 176.300 0.018 0.000 1.110 14 R CA 1.599 57.716 56.100 0.029 0.000 0.988 14 R CB -0.102 30.220 30.300 0.036 0.000 0.871 14 R HN 0.664 nan 8.270 nan 0.000 0.458 15 D N -1.697 118.709 120.400 0.010 0.000 2.328 15 D HA 0.064 4.704 4.640 0.000 0.000 0.226 15 D C 1.018 177.321 176.300 0.005 0.000 1.066 15 D CA 0.710 54.713 54.000 0.005 0.000 0.861 15 D CB 0.251 41.051 40.800 0.000 0.000 0.912 15 D HN 0.277 nan 8.370 nan 0.000 0.521 16 G N -0.236 108.568 108.800 0.007 0.000 2.179 16 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 16 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 16 G C -0.031 174.871 174.900 0.003 0.000 0.977 16 G CA 0.060 45.162 45.100 0.005 0.000 0.641 16 G HN 0.378 nan 8.290 nan 0.000 0.533 17 E N 0.903 121.106 120.200 0.005 0.000 2.301 17 E HA 0.458 4.809 4.350 0.000 0.000 0.275 17 E C 0.003 176.613 176.600 0.017 0.000 1.030 17 E CA -0.077 56.326 56.400 0.006 0.000 0.852 17 E CB 1.117 30.818 29.700 0.002 0.000 1.060 17 E HN 0.134 nan 8.360 nan 0.000 0.401 18 T N 3.369 117.935 114.554 0.020 0.000 2.743 18 T HA 0.365 4.715 4.350 0.000 0.000 0.293 18 T C 0.255 174.996 174.700 0.068 0.000 0.945 18 T CA -0.405 61.723 62.100 0.046 0.000 1.030 18 T CB 0.087 68.968 68.868 0.022 0.000 0.912 18 T HN 0.117 nan 8.240 nan 0.000 0.483 19 L N 3.916 125.202 121.223 0.104 0.000 2.280 19 L HA 0.423 4.763 4.340 0.000 0.000 0.287 19 L C 0.429 177.405 176.870 0.176 0.000 1.023 19 L CA -0.695 54.199 54.840 0.091 0.000 0.819 19 L CB 1.114 43.181 42.059 0.012 0.000 1.212 19 L HN 0.533 nan 8.230 nan 0.000 0.420 20 T N 1.409 116.052 114.554 0.149 0.000 2.771 20 T HA 0.540 4.891 4.350 0.000 0.000 0.281 20 T C -0.035 174.706 174.700 0.069 0.000 0.982 20 T CA -0.260 61.933 62.100 0.155 0.000 0.978 20 T CB 1.948 70.950 68.868 0.223 0.000 0.930 20 T HN 0.639 nan 8.240 nan 0.000 0.447 21 T N 2.227 116.808 114.554 0.045 0.000 2.681 21 T HA 0.593 4.943 4.350 0.000 0.000 0.296 21 T C -1.627 173.076 174.700 0.005 0.000 1.157 21 T CA -0.772 61.343 62.100 0.026 0.000 1.025 21 T CB 1.368 70.250 68.868 0.023 0.000 1.441 21 T HN 0.476 nan 8.240 nan 0.000 0.504 22 K N 0.081 120.487 120.400 0.010 0.000 2.371 22 K HA 0.690 5.010 4.320 0.000 0.000 0.251 22 K C -0.540 176.073 176.600 0.022 0.000 0.934 22 K CA -0.939 55.351 56.287 0.004 0.000 0.798 22 K CB 2.142 34.640 32.500 -0.003 0.000 1.204 22 K HN 0.727 nan 8.250 nan 0.000 0.427 23 G N 1.455 110.270 108.800 0.025 0.000 2.658 23 G HA2 0.480 4.441 3.960 0.000 0.000 0.292 23 G HA3 0.480 4.441 3.960 0.000 0.000 0.292 23 G C -1.304 173.611 174.900 0.024 0.000 1.320 23 G CA -0.649 44.472 45.100 0.034 0.000 0.933 23 G HN 0.349 nan 8.290 nan 0.000 0.476 24 K N 0.302 120.718 120.400 0.026 0.000 2.123 24 K HA 0.386 4.706 4.320 0.000 0.000 0.259 24 K C 0.178 176.792 176.600 0.024 0.000 0.960 24 K CA -0.761 55.538 56.287 0.021 0.000 0.872 24 K CB 1.741 34.252 32.500 0.018 0.000 1.079 24 K HN 0.193 nan 8.250 nan 0.000 0.440 25 I N 2.349 122.930 120.570 0.019 0.000 2.826 25 I HA -0.143 4.027 4.170 0.000 0.000 0.295 25 I C 1.535 177.664 176.117 0.020 0.000 1.213 25 I CA 1.500 62.811 61.300 0.018 0.000 1.436 25 I CB -0.479 37.529 38.000 0.013 0.000 1.348 25 I HN 1.087 nan 8.210 nan 0.000 0.570 26 G N 5.157 113.971 108.800 0.023 0.000 2.241 26 G HA2 -0.203 3.758 3.960 0.000 0.000 0.244 26 G HA3 -0.203 3.758 3.960 0.000 0.000 0.244 26 G C 0.158 175.077 174.900 0.032 0.000 0.998 26 G CA -0.182 44.932 45.100 0.023 0.000 0.621 26 G HN 0.552 nan 8.290 nan 0.000 0.519 27 D N 1.448 121.872 120.400 0.039 0.000 2.372 27 D HA 0.486 5.126 4.640 0.000 0.000 0.243 27 D C 1.148 177.491 176.300 0.070 0.000 1.121 27 D CA 0.776 54.807 54.000 0.051 0.000 0.898 27 D CB 1.407 42.240 40.800 0.054 0.000 1.202 27 D HN 0.600 nan 8.370 nan 0.000 0.428 28 S N 1.143 116.892 115.700 0.081 0.000 2.603 28 S HA 0.163 4.633 4.470 0.000 0.000 0.268 28 S C 1.462 176.155 174.600 0.154 0.000 1.317 28 S CA -0.710 57.556 58.200 0.110 0.000 1.012 28 S CB 0.736 63.998 63.200 0.104 0.000 0.926 28 S HN 0.450 nan 8.310 nan 0.000 0.539 29 L N 0.937 122.287 121.223 0.211 0.000 2.191 29 L HA -0.057 4.284 4.340 0.000 0.000 0.212 29 L C 2.384 179.444 176.870 0.317 0.000 1.103 29 L CA 0.667 55.683 54.840 0.293 0.000 0.769 29 L CB -0.589 41.679 42.059 0.347 0.000 0.908 29 L HN 0.716 nan 8.230 nan 0.000 0.438 30 L N -0.110 121.297 121.223 0.305 0.000 2.017 30 L HA -0.235 4.105 4.340 0.000 0.000 0.208 30 L C 2.073 179.044 176.870 0.168 0.000 1.073 30 L CA 1.907 56.931 54.840 0.307 0.000 0.745 30 L CB -0.718 41.473 42.059 0.220 0.000 0.894 30 L HN 0.212 nan 8.230 nan 0.000 0.432 31 D N -0.681 119.793 120.400 0.124 0.000 2.133 31 D HA -0.184 4.456 4.640 0.000 0.000 0.195 31 D C 2.325 178.657 176.300 0.053 0.000 0.997 31 D CA 1.748 55.793 54.000 0.076 0.000 0.840 31 D CB -0.324 40.516 40.800 0.067 0.000 0.947 31 D HN 0.306 nan 8.370 nan 0.000 0.452 32 V N 0.770 120.730 119.914 0.076 0.000 2.287 32 V HA -0.220 3.901 4.120 0.000 0.000 0.248 32 V C 2.704 178.747 176.094 -0.085 0.000 1.053 32 V CA 1.110 63.439 62.300 0.048 0.000 1.027 32 V CB -0.542 31.386 31.823 0.175 0.000 0.646 32 V HN 0.057 nan 8.190 nan 0.000 0.447 33 V N -0.485 119.329 119.914 -0.167 0.000 2.295 33 V HA -0.216 3.904 4.120 0.000 0.000 0.246 33 V C 2.396 178.387 176.094 -0.171 0.000 1.049 33 V CA 1.968 64.054 62.300 -0.357 0.000 1.024 33 V CB -0.358 31.188 31.823 -0.461 0.000 0.648 33 V HN 0.386 nan 8.190 nan 0.000 0.447 34 V N -0.535 119.349 119.914 -0.050 0.000 2.270 34 V HA -0.307 3.813 4.120 0.000 0.000 0.245 34 V C 2.426 178.504 176.094 -0.027 0.000 1.043 34 V CA 2.137 64.428 62.300 -0.015 0.000 1.014 34 V CB -0.696 31.144 31.823 0.029 0.000 0.645 34 V HN 0.563 nan 8.190 nan 0.000 0.447 35 Q N -0.045 119.744 119.800 -0.019 0.000 2.226 35 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 35 Q C 1.521 177.503 176.000 -0.030 0.000 0.975 35 Q CA 1.167 56.961 55.803 -0.015 0.000 0.866 35 Q CB -0.136 28.602 28.738 -0.001 0.000 0.915 35 Q HN 0.618 nan 8.270 nan 0.000 0.440 36 N N 0.686 119.352 118.700 -0.056 0.000 2.268 36 N HA 0.023 4.763 4.740 0.000 0.000 0.204 36 N C -0.594 174.867 175.510 -0.081 0.000 1.124 36 N CA 0.073 53.084 53.050 -0.066 0.000 0.838 36 N CB 0.465 38.905 38.487 -0.079 0.000 0.994 36 N HN 0.186 nan 8.380 nan 0.000 0.489 37 N N 1.028 119.682 118.700 -0.077 0.000 2.725 37 N HA -0.186 4.555 4.740 0.000 0.000 0.251 37 N C -0.521 174.928 175.510 -0.101 0.000 1.031 37 N CA 0.595 53.602 53.050 -0.072 0.000 0.720 37 N CB -1.556 36.903 38.487 -0.047 0.000 0.930 37 N HN 0.410 nan 8.380 nan 0.000 0.543 38 L N 0.260 121.385 121.223 -0.163 0.000 2.416 38 L HA 0.120 4.460 4.340 0.000 0.000 0.272 38 L C 1.114 177.885 176.870 -0.164 0.000 1.161 38 L CA -0.143 54.572 54.840 -0.208 0.000 0.845 38 L CB 0.454 42.281 42.059 -0.388 0.000 1.119 38 L HN -0.043 nan 8.230 nan 0.000 0.464 39 D N 4.402 124.728 120.400 -0.123 0.000 2.619 39 D HA 0.243 4.884 4.640 0.000 0.000 0.224 39 D C -0.274 175.976 176.300 -0.083 0.000 1.133 39 D CA 0.009 53.961 54.000 -0.080 0.000 1.017 39 D CB -0.181 40.587 40.800 -0.053 0.000 1.077 39 D HN 0.238 nan 8.370 nan 0.000 0.503 40 I N 1.853 122.364 120.570 -0.098 0.000 2.371 40 I HA 0.119 4.289 4.170 0.000 0.000 0.282 40 I C 0.279 176.418 176.117 0.036 0.000 1.031 40 I CA -1.037 60.224 61.300 -0.065 0.000 1.180 40 I CB 1.081 38.962 38.000 -0.198 0.000 1.336 40 I HN -0.005 nan 8.210 nan 0.000 0.467 41 D N 5.430 125.851 120.400 0.036 0.000 2.520 41 D HA 0.114 4.754 4.640 0.000 0.000 0.243 41 D C 1.328 177.677 176.300 0.082 0.000 1.160 41 D CA 1.664 55.691 54.000 0.045 0.000 0.877 41 D CB 0.680 41.494 40.800 0.024 0.000 1.150 41 D HN 0.857 nan 8.370 nan 0.000 0.494 42 G N 3.502 112.348 108.800 0.076 0.000 2.184 42 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 42 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 42 G C 0.416 175.373 174.900 0.096 0.000 0.975 42 G CA 0.129 45.269 45.100 0.068 0.000 0.642 42 G HN 0.550 nan 8.290 nan 0.000 0.536 43 F N 1.548 121.498 119.950 0.000 0.000 2.538 43 F HA 0.425 4.953 4.527 0.000 0.000 0.371 43 F C 1.445 177.252 175.800 0.013 0.000 1.087 43 F CA 1.363 59.370 58.000 0.011 0.000 1.250 43 F CB 0.734 39.728 39.000 -0.010 0.000 1.110 43 F HN 1.075 nan 8.300 nan 0.000 0.570 44 G N 4.192 112.751 108.800 -0.401 0.000 2.225 44 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 44 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 44 G C 0.901 175.761 174.900 -0.067 0.000 1.060 44 G CA 0.350 45.326 45.100 -0.207 0.000 0.833 44 G HN 1.340 nan 8.290 nan 0.000 0.498 45 A N -0.408 122.369 122.820 -0.072 0.000 1.903 45 A HA -0.135 4.186 4.320 0.000 0.000 0.219 45 A C 2.798 180.369 177.584 -0.021 0.000 1.191 45 A CA 2.747 54.767 52.037 -0.029 0.000 0.638 45 A CB -1.052 17.930 19.000 -0.030 0.000 0.823 45 A HN 2.055 nan 8.150 nan 0.000 0.451 46 C N -1.532 117.750 119.300 -0.031 0.000 2.626 46 C HA 0.456 4.917 4.460 0.000 0.000 0.266 46 C C 0.716 175.700 174.990 -0.010 0.000 1.317 46 C CA 0.375 59.382 59.018 -0.018 0.000 1.716 46 C CB -1.615 26.113 27.740 -0.020 0.000 1.819 46 C HN 0.659 nan 8.230 nan 0.000 0.578 47 E N 0.046 120.241 120.200 -0.008 0.000 2.553 47 E HA -0.124 4.226 4.350 0.000 0.000 0.264 47 E C 0.957 177.563 176.600 0.010 0.000 1.068 47 E CA 0.648 57.052 56.400 0.007 0.000 0.774 47 E CB -1.847 27.859 29.700 0.011 0.000 1.349 47 E HN 1.458 nan 8.360 nan 0.000 0.404 48 G N -0.192 108.609 108.800 0.002 0.000 2.132 48 G HA2 -0.342 3.618 3.960 0.000 0.000 0.228 48 G HA3 -0.342 3.618 3.960 0.000 0.000 0.228 48 G C 0.504 175.408 174.900 0.007 0.000 1.000 48 G CA 0.812 45.918 45.100 0.010 0.000 0.693 48 G HN 0.734 nan 8.290 nan 0.000 0.515 49 T N -1.855 112.698 114.554 -0.001 0.000 3.134 49 T HA 0.543 4.893 4.350 0.000 0.000 0.260 49 T C 1.269 175.967 174.700 -0.003 0.000 1.027 49 T CA 0.485 62.585 62.100 -0.000 0.000 0.913 49 T CB 0.029 68.896 68.868 -0.001 0.000 1.046 49 T HN 1.256 nan 8.240 nan 0.000 0.553 50 L N -0.367 120.852 121.223 -0.006 0.000 3.717 50 L HA -0.227 4.113 4.340 0.000 0.000 0.411 50 L C 1.150 178.014 176.870 -0.010 0.000 1.233 50 L CA 0.467 55.303 54.840 -0.007 0.000 0.917 50 L CB -1.646 40.411 42.059 -0.004 0.000 1.902 50 L HN 0.570 nan 8.230 nan 0.000 0.894 51 A N -1.165 121.647 122.820 -0.013 0.000 2.538 51 A HA 0.540 4.860 4.320 0.000 0.000 0.269 51 A C 0.430 178.005 177.584 -0.015 0.000 1.231 51 A CA 0.462 52.492 52.037 -0.012 0.000 0.948 51 A CB 0.205 19.199 19.000 -0.009 0.000 1.110 51 A HN 0.696 nan 8.150 nan 0.000 0.529 52 C N -2.567 116.720 119.300 -0.022 0.000 3.332 52 C HA 0.794 5.254 4.460 0.000 0.000 0.329 52 C C 0.796 175.767 174.990 -0.031 0.000 1.434 52 C CA 0.263 59.266 59.018 -0.026 0.000 1.314 52 C CB 1.241 28.960 27.740 -0.036 0.000 1.664 52 C HN 0.626 nan 8.230 nan 0.000 0.457 53 S N -1.396 114.290 115.700 -0.025 0.000 2.663 53 S HA 0.130 4.600 4.470 0.000 0.000 0.243 53 S C 0.856 175.452 174.600 -0.007 0.000 1.009 53 S CA 0.674 58.865 58.200 -0.016 0.000 0.988 53 S CB -0.603 62.595 63.200 -0.003 0.000 0.896 53 S HN 1.432 nan 8.310 nan 0.000 0.502 54 T N -1.110 113.399 114.554 -0.075 0.000 3.088 54 T HA -0.019 4.331 4.350 0.000 0.000 0.259 54 T C 1.725 176.186 174.700 -0.399 0.000 1.122 54 T CA 0.678 62.705 62.100 -0.123 0.000 1.095 54 T CB -1.056 67.745 68.868 -0.110 0.000 0.930 54 T HN 0.731 nan 8.240 nan 0.000 0.508 55 C N 0.889 119.883 119.300 -0.511 0.000 2.673 55 C HA 0.352 4.812 4.460 0.000 0.000 0.274 55 C C 1.197 176.063 174.990 -0.206 0.000 1.276 55 C CA -1.486 56.934 59.018 -0.995 0.000 1.701 55 C CB -2.694 24.685 27.740 -0.602 0.000 1.836 55 C HN 0.683 nan 8.230 nan 0.000 0.596 56 H N 1.343 120.363 119.070 -0.084 0.000 3.125 56 H HA 0.309 4.865 4.556 0.000 0.000 0.310 56 H C -0.747 174.716 175.328 0.225 0.000 0.980 56 H CA 0.338 56.446 56.048 0.100 0.000 1.422 56 H CB 0.256 30.069 29.762 0.085 0.000 1.432 56 H HN 0.532 nan 8.280 nan 0.000 0.577 57 L N 6.397 127.821 121.223 0.335 0.000 2.370 57 L HA 0.404 4.744 4.340 0.000 0.000 0.266 57 L C -0.444 176.453 176.870 0.045 0.000 1.002 57 L CA -0.972 53.904 54.840 0.061 0.000 0.818 57 L CB 2.284 44.317 42.059 -0.043 0.000 1.325 57 L HN 0.600 nan 8.230 nan 0.000 0.418 58 I N 1.586 122.061 120.570 -0.159 0.000 2.354 58 I HA 0.361 4.532 4.170 0.000 0.000 0.292 58 I C -0.767 175.248 176.117 -0.170 0.000 0.989 58 I CA -0.207 61.070 61.300 -0.039 0.000 1.188 58 I CB 1.162 39.114 38.000 -0.079 0.000 1.342 58 I HN 0.271 nan 8.210 nan 0.000 0.457 59 F N 3.453 123.414 119.950 0.018 0.000 2.450 59 F HA 0.385 4.913 4.527 0.000 0.000 0.328 59 F C 0.753 176.552 175.800 -0.002 0.000 1.068 59 F CA -0.742 57.275 58.000 0.029 0.000 1.007 59 F CB 0.875 39.963 39.000 0.147 0.000 1.251 59 F HN 0.387 nan 8.300 nan 0.000 0.492 60 E N 0.502 120.815 120.200 0.187 0.000 2.373 60 E HA -0.013 4.337 4.350 0.000 0.000 0.267 60 E C 0.539 177.236 176.600 0.162 0.000 1.032 60 E CA -0.167 56.319 56.400 0.143 0.000 0.889 60 E CB 0.752 30.543 29.700 0.153 0.000 0.984 60 E HN 0.487 nan 8.360 nan 0.000 0.425 61 Q N 2.493 122.390 119.800 0.161 0.000 2.112 61 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 61 Q C 1.818 177.938 176.000 0.200 0.000 0.987 61 Q CA 2.500 58.407 55.803 0.173 0.000 0.858 61 Q CB -0.307 28.507 28.738 0.128 0.000 0.905 61 Q HN 0.788 nan 8.270 nan 0.000 0.420 62 H N -1.763 117.377 119.070 0.117 0.000 2.423 62 H HA -0.028 4.528 4.556 0.000 0.000 0.297 62 H C 1.477 176.858 175.328 0.089 0.000 1.075 62 H CA 1.348 57.449 56.048 0.088 0.000 1.342 62 H CB -0.092 29.707 29.762 0.061 0.000 1.395 62 H HN 0.238 nan 8.280 nan 0.000 0.530 63 I N 0.176 120.440 120.570 -0.510 0.000 2.277 63 I HA -0.149 4.021 4.170 0.000 0.000 0.243 63 I C 2.202 178.248 176.117 -0.118 0.000 1.094 63 I CA 0.873 61.997 61.300 -0.294 0.000 1.393 63 I CB -1.189 36.697 38.000 -0.191 0.000 1.078 63 I HN 0.295 nan 8.210 nan 0.000 0.417 64 F N 2.851 122.707 119.950 -0.158 0.000 2.120 64 F HA -0.283 4.245 4.527 0.000 0.000 0.300 64 F C 2.525 178.229 175.800 -0.159 0.000 1.095 64 F CA 2.174 60.050 58.000 -0.206 0.000 1.249 64 F CB -0.297 38.664 39.000 -0.066 0.000 0.995 64 F HN 0.310 nan 8.300 nan 0.000 0.480 65 E N -0.737 119.443 120.200 -0.033 0.000 2.409 65 E HA -0.149 4.202 4.350 0.000 0.000 0.198 65 E C 1.121 177.621 176.600 -0.166 0.000 1.024 65 E CA 0.760 57.105 56.400 -0.092 0.000 0.861 65 E CB -0.294 29.447 29.700 0.067 0.000 0.788 65 E HN 0.289 nan 8.360 nan 0.000 0.521 66 K N 0.758 121.053 120.400 -0.175 0.000 2.373 66 K HA 0.287 4.607 4.320 0.000 0.000 0.202 66 K C 0.565 177.044 176.600 -0.202 0.000 1.025 66 K CA -0.107 56.091 56.287 -0.148 0.000 1.115 66 K CB 0.456 32.907 32.500 -0.083 0.000 0.858 66 K HN 0.183 nan 8.250 nan 0.000 0.525 67 L N 1.617 122.645 121.223 -0.325 0.000 2.472 67 L HA 0.077 4.417 4.340 0.000 0.000 0.260 67 L C 0.974 177.686 176.870 -0.264 0.000 1.209 67 L CA -0.337 54.302 54.840 -0.334 0.000 0.817 67 L CB 0.318 42.065 42.059 -0.520 0.000 1.106 67 L HN -0.001 nan 8.230 nan 0.000 0.479 68 E N 0.968 121.049 120.200 -0.199 0.000 2.415 68 E HA 0.122 4.473 4.350 0.000 0.000 0.262 68 E C -0.128 176.377 176.600 -0.159 0.000 1.038 68 E CA -0.147 56.166 56.400 -0.144 0.000 0.921 68 E CB 0.852 30.492 29.700 -0.099 0.000 0.950 68 E HN 0.591 nan 8.360 nan 0.000 0.438 69 A N 3.645 126.392 122.820 -0.122 0.000 2.546 69 A HA 0.021 4.342 4.320 0.000 0.000 0.243 69 A C 0.507 178.034 177.584 -0.095 0.000 1.063 69 A CA -0.009 51.962 52.037 -0.112 0.000 0.757 69 A CB -0.120 18.834 19.000 -0.077 0.000 0.991 69 A HN 0.677 nan 8.150 nan 0.000 0.503 70 I N 2.788 123.301 120.570 -0.096 0.000 2.588 70 I HA 0.182 4.352 4.170 0.000 0.000 0.283 70 I C 1.118 177.211 176.117 -0.039 0.000 1.119 70 I CA 0.121 61.383 61.300 -0.063 0.000 1.419 70 I CB 0.878 38.850 38.000 -0.046 0.000 1.394 70 I HN 0.853 nan 8.210 nan 0.000 0.562 71 T N 2.047 116.584 114.554 -0.029 0.000 2.899 71 T HA 0.198 4.548 4.350 0.000 0.000 0.284 71 T C 0.771 175.463 174.700 -0.014 0.000 1.004 71 T CA -0.746 61.342 62.100 -0.020 0.000 1.043 71 T CB 1.222 70.080 68.868 -0.016 0.000 1.013 71 T HN 0.558 nan 8.240 nan 0.000 0.518 72 D N 0.275 120.668 120.400 -0.012 0.000 2.149 72 D HA -0.117 4.524 4.640 0.000 0.000 0.198 72 D C 1.773 178.068 176.300 -0.008 0.000 0.990 72 D CA 1.276 55.271 54.000 -0.009 0.000 0.839 72 D CB -0.144 40.651 40.800 -0.008 0.000 0.948 72 D HN 0.873 nan 8.370 nan 0.000 0.460 73 E N 0.616 120.812 120.200 -0.008 0.000 2.051 73 E HA -0.207 4.143 4.350 0.000 0.000 0.192 73 E C 1.965 178.561 176.600 -0.007 0.000 0.991 73 E CA 0.942 57.337 56.400 -0.007 0.000 0.799 73 E CB 0.095 29.791 29.700 -0.007 0.000 0.748 73 E HN 0.290 nan 8.360 nan 0.000 0.449 74 E N 0.193 120.389 120.200 -0.007 0.000 2.051 74 E HA -0.247 4.103 4.350 0.000 0.000 0.192 74 E C 1.981 178.577 176.600 -0.007 0.000 0.991 74 E CA 1.345 57.743 56.400 -0.004 0.000 0.799 74 E CB -0.108 29.591 29.700 -0.000 0.000 0.748 74 E HN 0.121 nan 8.360 nan 0.000 0.449 75 N N 0.808 119.504 118.700 -0.006 0.000 2.104 75 N HA -0.169 4.571 4.740 0.000 0.000 0.190 75 N C 1.371 176.874 175.510 -0.012 0.000 1.024 75 N CA 1.816 54.863 53.050 -0.005 0.000 0.853 75 N CB -0.128 38.358 38.487 -0.001 0.000 1.008 75 N HN 0.164 nan 8.380 nan 0.000 0.424 76 D N -0.458 119.935 120.400 -0.011 0.000 2.144 76 D HA -0.153 4.488 4.640 0.000 0.000 0.199 76 D C 1.764 178.055 176.300 -0.017 0.000 0.984 76 D CA 0.854 54.847 54.000 -0.012 0.000 0.834 76 D CB -0.221 40.574 40.800 -0.009 0.000 0.955 76 D HN 0.339 nan 8.370 nan 0.000 0.465 77 M N 0.158 119.747 119.600 -0.018 0.000 2.160 77 M HA -0.004 4.476 4.480 0.000 0.000 0.264 77 M C 1.783 178.059 176.300 -0.040 0.000 1.073 77 M CA 0.855 56.141 55.300 -0.023 0.000 1.142 77 M CB -0.458 32.131 32.600 -0.019 0.000 1.358 77 M HN 0.004 nan 8.290 nan 0.000 0.422 78 L N 0.567 121.760 121.223 -0.050 0.000 2.079 78 L HA -0.220 4.120 4.340 0.000 0.000 0.210 78 L C 1.592 178.398 176.870 -0.108 0.000 1.081 78 L CA 2.037 56.818 54.840 -0.098 0.000 0.752 78 L CB -1.184 40.834 42.059 -0.069 0.000 0.896 78 L HN 0.306 nan 8.230 nan 0.000 0.433 79 D N -0.502 119.862 120.400 -0.060 0.000 2.228 79 D HA -0.184 4.457 4.640 0.000 0.000 0.203 79 D C 1.989 178.262 176.300 -0.044 0.000 0.988 79 D CA 1.390 55.362 54.000 -0.047 0.000 0.864 79 D CB -0.097 40.687 40.800 -0.026 0.000 0.928 79 D HN 0.412 nan 8.370 nan 0.000 0.469 80 L N -0.267 120.933 121.223 -0.037 0.000 2.592 80 L HA 0.255 4.595 4.340 0.000 0.000 0.227 80 L C 0.912 177.778 176.870 -0.005 0.000 1.127 80 L CA -0.398 54.434 54.840 -0.015 0.000 0.884 80 L CB -0.071 41.986 42.059 -0.004 0.000 1.065 80 L HN -0.140 nan 8.230 nan 0.000 0.457 81 A N -0.206 122.583 122.820 -0.051 0.000 2.425 81 A HA 0.097 4.417 4.320 0.000 0.000 0.249 81 A C -0.576 177.046 177.584 0.064 0.000 1.084 81 A CA -0.191 51.832 52.037 -0.023 0.000 0.781 81 A CB -0.091 18.767 19.000 -0.237 0.000 1.019 81 A HN 0.247 nan 8.150 nan 0.000 0.490 82 Y N 1.864 122.212 120.300 0.079 0.000 2.610 82 Y HA 0.336 4.886 4.550 0.000 0.000 0.332 82 Y C 1.351 177.357 175.900 0.178 0.000 1.201 82 Y CA 1.070 59.229 58.100 0.098 0.000 1.465 82 Y CB 0.369 38.879 38.460 0.083 0.000 1.283 82 Y HN 1.538 nan 8.280 nan 0.000 0.563 83 G N 4.917 113.251 108.800 -0.777 0.000 2.176 83 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 83 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 83 G C -0.312 174.590 174.900 0.004 0.000 1.024 83 G CA 0.028 44.836 45.100 -0.487 0.000 0.755 83 G HN 0.856 nan 8.290 nan 0.000 0.507 84 L N 1.967 123.188 121.223 -0.003 0.000 2.540 84 L HA 0.553 4.893 4.340 0.000 0.000 0.276 84 L C 1.072 177.946 176.870 0.007 0.000 1.212 84 L CA 1.269 56.114 54.840 0.008 0.000 0.893 84 L CB 0.487 42.493 42.059 -0.088 0.000 1.138 84 L HN 0.664 nan 8.230 nan 0.000 0.491 85 T N 0.030 114.612 114.554 0.046 0.000 2.926 85 T HA 0.426 4.776 4.350 0.000 0.000 0.289 85 T C 0.397 175.054 174.700 -0.071 0.000 1.054 85 T CA -0.087 62.001 62.100 -0.019 0.000 1.015 85 T CB 1.293 70.148 68.868 -0.022 0.000 1.167 85 T HN 0.643 nan 8.240 nan 0.000 0.526 86 D N -0.586 119.738 120.400 -0.127 0.000 2.352 86 D HA 0.012 4.652 4.640 0.000 0.000 0.232 86 D C 0.930 176.894 176.300 -0.559 0.000 1.055 86 D CA 0.003 53.884 54.000 -0.198 0.000 0.891 86 D CB -0.169 40.557 40.800 -0.124 0.000 0.897 86 D HN 0.609 nan 8.370 nan 0.000 0.529 87 R N -0.316 119.838 120.500 -0.577 0.000 2.662 87 R HA 0.295 4.635 4.340 0.000 0.000 0.396 87 R C -0.390 175.742 176.300 -0.279 0.000 1.096 87 R CA -0.315 55.171 56.100 -1.024 0.000 1.081 87 R CB 0.905 30.924 30.300 -0.469 0.000 1.382 87 R HN -0.088 nan 8.270 nan 0.000 0.580 88 S N 1.023 116.716 115.700 -0.012 0.000 2.541 88 S HA 0.519 4.989 4.470 0.000 0.000 0.283 88 S C -0.121 174.739 174.600 0.433 0.000 1.196 88 S CA -0.627 57.780 58.200 0.345 0.000 1.062 88 S CB 1.274 64.651 63.200 0.294 0.000 1.009 88 S HN 0.137 nan 8.310 nan 0.000 0.502 89 R N 1.141 121.965 120.500 0.539 0.000 2.799 89 R HA 0.437 4.777 4.340 0.000 0.000 0.270 89 R C -1.248 175.270 176.300 0.364 0.000 1.010 89 R CA -0.833 55.487 56.100 0.366 0.000 0.916 89 R CB 0.816 31.263 30.300 0.244 0.000 1.228 89 R HN 0.541 nan 8.270 nan 0.000 0.469 90 L N 1.499 122.846 121.223 0.206 0.000 2.325 90 L HA 0.213 4.553 4.340 0.000 0.000 0.284 90 L C 1.701 178.695 176.870 0.208 0.000 1.089 90 L CA -0.028 54.911 54.840 0.166 0.000 0.836 90 L CB 1.000 43.099 42.059 0.066 0.000 1.184 90 L HN 0.906 nan 8.230 nan 0.000 0.444 91 G N 2.159 111.124 108.800 0.275 0.000 2.448 91 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 91 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 91 G C 1.550 176.605 174.900 0.260 0.000 1.127 91 G CA 0.910 46.227 45.100 0.362 0.000 0.766 91 G HN 0.884 nan 8.290 nan 0.000 0.552 92 C N -0.696 118.700 119.300 0.161 0.000 2.449 92 C HA 0.124 4.584 4.460 0.000 0.000 0.283 92 C C 2.185 177.230 174.990 0.092 0.000 1.453 92 C CA 0.491 59.579 59.018 0.117 0.000 1.779 92 C CB -0.501 27.273 27.740 0.056 0.000 1.779 92 C HN 0.355 nan 8.230 nan 0.000 0.546 93 Q N 0.485 120.339 119.800 0.090 0.000 2.392 93 Q HA 0.343 4.683 4.340 0.000 0.000 0.203 93 Q C 0.340 176.371 176.000 0.050 0.000 0.917 93 Q CA 0.455 56.291 55.803 0.056 0.000 0.939 93 Q CB 0.309 29.069 28.738 0.036 0.000 1.063 93 Q HN 0.611 nan 8.270 nan 0.000 0.516 94 I N 0.856 121.482 120.570 0.095 0.000 2.330 94 I HA 0.164 4.334 4.170 0.000 0.000 0.289 94 I C -0.123 176.049 176.117 0.092 0.000 1.001 94 I CA -0.986 60.361 61.300 0.078 0.000 1.193 94 I CB 0.901 38.989 38.000 0.147 0.000 1.345 94 I HN -0.081 nan 8.210 nan 0.000 0.461 95 C N 6.724 126.053 119.300 0.048 0.000 2.350 95 C HA 0.455 4.915 4.460 0.000 0.000 0.348 95 C C 0.795 175.811 174.990 0.044 0.000 1.260 95 C CA -0.794 58.253 59.018 0.047 0.000 1.966 95 C CB 0.835 28.589 27.740 0.025 0.000 2.380 95 C HN 0.558 nan 8.230 nan 0.000 0.535 96 L N 3.781 125.036 121.223 0.053 0.000 2.453 96 L HA 0.306 4.646 4.340 0.000 0.000 0.272 96 L C 0.922 177.807 176.870 0.024 0.000 1.182 96 L CA 0.691 55.557 54.840 0.044 0.000 0.858 96 L CB 0.478 42.564 42.059 0.045 0.000 1.120 96 L HN 0.882 nan 8.230 nan 0.000 0.474 97 T N -1.256 113.309 114.554 0.017 0.000 2.916 97 T HA 0.251 4.601 4.350 0.000 0.000 0.292 97 T C 0.624 175.331 174.700 0.012 0.000 1.064 97 T CA -0.991 61.114 62.100 0.009 0.000 1.011 97 T CB 2.090 70.957 68.868 -0.002 0.000 1.152 97 T HN 0.555 nan 8.240 nan 0.000 0.510 98 K N 0.223 120.629 120.400 0.011 0.000 2.147 98 K HA -0.037 4.283 4.320 0.000 0.000 0.205 98 K C 2.322 178.935 176.600 0.021 0.000 1.049 98 K CA 1.215 57.511 56.287 0.014 0.000 0.936 98 K CB -0.750 31.758 32.500 0.013 0.000 0.722 98 K HN 0.730 nan 8.250 nan 0.000 0.446 99 A N 0.752 123.585 122.820 0.021 0.000 2.076 99 A HA -0.154 4.166 4.320 0.000 0.000 0.220 99 A C 1.819 179.427 177.584 0.040 0.000 1.160 99 A CA 1.418 53.475 52.037 0.033 0.000 0.653 99 A CB -0.388 18.625 19.000 0.021 0.000 0.801 99 A HN 0.347 nan 8.150 nan 0.000 0.455 100 M N -0.291 119.325 119.600 0.026 0.000 2.561 100 M HA 0.048 4.528 4.480 0.000 0.000 0.238 100 M C 0.055 176.365 176.300 0.017 0.000 1.131 100 M CA -0.141 55.173 55.300 0.025 0.000 1.046 100 M CB -0.128 32.488 32.600 0.026 0.000 1.532 100 M HN 0.195 nan 8.290 nan 0.000 0.497 101 D N 1.812 122.225 120.400 0.022 0.000 2.450 101 D HA -0.048 4.592 4.640 0.000 0.000 0.247 101 D C 0.424 176.741 176.300 0.027 0.000 1.162 101 D CA 1.001 55.007 54.000 0.010 0.000 0.879 101 D CB 0.343 41.153 40.800 0.018 0.000 1.163 101 D HN 0.202 nan 8.370 nan 0.000 0.472 102 N N 1.294 119.990 118.700 -0.006 0.000 2.800 102 N HA -0.216 4.524 4.740 0.000 0.000 0.250 102 N C 0.248 175.843 175.510 0.142 0.000 1.078 102 N CA 0.940 54.030 53.050 0.066 0.000 0.804 102 N CB -1.762 36.803 38.487 0.129 0.000 1.135 102 N HN 0.661 nan 8.380 nan 0.000 0.565 103 M N -0.856 118.777 119.600 0.056 0.000 2.198 103 M HA 0.332 4.812 4.480 0.000 0.000 0.315 103 M C -0.012 176.315 176.300 0.045 0.000 1.134 103 M CA 0.450 55.789 55.300 0.065 0.000 1.171 103 M CB 0.661 33.269 32.600 0.012 0.000 1.413 103 M HN -0.031 nan 8.290 nan 0.000 0.467 104 T N 2.518 117.082 114.554 0.016 0.000 2.792 104 T HA 0.617 4.967 4.350 0.000 0.000 0.280 104 T C -0.443 174.137 174.700 -0.199 0.000 0.990 104 T CA -0.800 61.267 62.100 -0.055 0.000 0.960 104 T CB 1.387 70.253 68.868 -0.004 0.000 0.939 104 T HN 0.667 nan 8.240 nan 0.000 0.439 105 V N 1.624 121.314 119.914 -0.373 0.000 2.815 105 V HA 0.837 4.957 4.120 0.000 0.000 0.314 105 V C -0.427 175.485 176.094 -0.302 0.000 1.064 105 V CA -1.332 60.672 62.300 -0.495 0.000 0.952 105 V CB 1.990 33.331 31.823 -0.804 0.000 1.020 105 V HN 0.849 nan 8.190 nan 0.000 0.439 106 R N 1.615 121.970 120.500 -0.242 0.000 2.686 106 R HA 0.780 5.120 4.340 0.000 0.000 0.283 106 R C -1.854 174.390 176.300 -0.093 0.000 0.978 106 R CA -0.625 55.404 56.100 -0.118 0.000 0.897 106 R CB 2.428 32.672 30.300 -0.093 0.000 1.192 106 R HN 0.738 nan 8.270 nan 0.000 0.457 107 V N 6.451 126.353 119.914 -0.021 0.000 2.333 107 V HA 0.366 4.487 4.120 0.000 0.000 0.274 107 V C -1.738 174.358 176.094 0.004 0.000 1.028 107 V CA -1.414 60.901 62.300 0.024 0.000 0.851 107 V CB 0.989 32.866 31.823 0.091 0.000 1.000 107 V HN 0.796 nan 8.190 nan 0.000 0.456 108 P HA 0.000 nan 4.420 nan 0.000 0.216 108 P CA 0.000 63.132 63.100 0.053 0.000 0.800 108 P CB 0.000 31.695 31.700 -0.008 0.000 0.726