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 1hz6_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHAMEEVTIK ANLIFANGST QTAEFKGTFE KATSEAYAYA DTLKKDNGEW DATA SEQUENCE TVDVADKGYT LNIKFAG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.429 175.328 0.169 0.000 0.993 -2 H CA 0.000 56.130 56.048 0.137 0.000 1.023 -2 H CB 0.000 nan 29.762 nan 0.000 1.292 -1 H N 1.428 120.501 119.070 0.004 0.000 2.562 -1 H HA 0.602 5.165 4.556 0.012 0.000 0.352 -1 H C 0.919 176.253 175.328 0.009 0.000 1.125 -1 H CA -0.060 55.989 56.048 0.002 0.000 1.379 -1 H CB 1.692 31.460 29.762 0.011 0.000 1.464 -1 H HN 0.968 nan 8.280 nan 0.000 0.563 0 A N 3.376 126.237 122.820 0.069 0.000 2.524 0 A HA 0.015 4.354 4.320 0.032 0.000 0.250 0 A C 0.759 178.407 177.584 0.106 0.000 1.078 0 A CA 0.059 52.132 52.037 0.060 0.000 0.761 0 A CB 0.137 19.147 19.000 0.017 0.000 1.012 0 A HN 0.650 nan 8.150 nan 0.000 0.500 1 M N 1.401 121.056 119.600 0.092 0.000 2.412 1 M HA 0.164 4.663 4.480 0.032 0.000 0.315 1 M C -0.140 176.211 176.300 0.086 0.000 1.092 1 M CA 0.076 55.431 55.300 0.092 0.000 0.974 1 M CB -0.456 32.187 32.600 0.072 0.000 1.437 1 M HN 0.753 nan 8.290 nan 0.000 0.524 2 E N 1.566 121.821 120.200 0.091 0.000 2.404 2 E HA 0.082 4.451 4.350 0.032 0.000 0.261 2 E C -0.097 176.566 176.600 0.106 0.000 1.074 2 E CA 0.170 56.622 56.400 0.085 0.000 0.917 2 E CB 0.568 30.318 29.700 0.083 0.000 0.965 2 E HN 0.024 nan 8.360 nan 0.000 0.433 3 E N 1.213 121.464 120.200 0.084 0.000 2.223 3 E HA 0.297 4.666 4.350 0.032 0.000 0.282 3 E C -0.817 175.848 176.600 0.109 0.000 1.046 3 E CA -0.441 56.010 56.400 0.085 0.000 0.857 3 E CB 0.400 30.133 29.700 0.055 0.000 1.055 3 E HN 0.350 nan 8.360 nan 0.000 0.409 4 V N 0.989 120.991 119.914 0.148 0.000 3.164 4 V HA 0.745 4.884 4.120 0.032 0.000 0.313 4 V C -0.333 175.853 176.094 0.154 0.000 1.188 4 V CA -0.798 61.624 62.300 0.204 0.000 1.058 4 V CB 2.193 34.268 31.823 0.420 0.000 1.110 4 V HN 0.565 nan 8.190 nan 0.000 0.453 5 T N 3.122 117.787 114.554 0.186 0.000 2.841 5 T HA 0.644 5.013 4.350 0.032 0.000 0.285 5 T C -0.702 174.094 174.700 0.161 0.000 0.991 5 T CA -0.147 62.022 62.100 0.116 0.000 0.966 5 T CB 1.053 69.956 68.868 0.058 0.000 0.962 5 T HN 0.587 nan 8.240 nan 0.000 0.438 6 I N 3.331 123.951 120.570 0.083 0.000 2.321 6 I HA 0.373 4.562 4.170 0.032 0.000 0.291 6 I C 0.381 176.548 176.117 0.084 0.000 0.998 6 I CA -0.795 60.524 61.300 0.033 0.000 1.227 6 I CB 1.290 39.210 38.000 -0.132 0.000 1.368 6 I HN 0.536 nan 8.210 nan 0.000 0.466 7 K N 5.494 125.932 120.400 0.063 0.000 2.234 7 K HA 0.642 4.981 4.320 0.032 0.000 0.277 7 K C -0.559 176.060 176.600 0.032 0.000 1.038 7 K CA -0.438 55.877 56.287 0.047 0.000 0.888 7 K CB 1.150 33.670 32.500 0.034 0.000 1.091 7 K HN 0.745 nan 8.250 nan 0.000 0.467 8 A N 4.884 127.748 122.820 0.074 0.000 2.256 8 A HA 0.313 4.652 4.320 0.032 0.000 0.317 8 A C -0.949 176.650 177.584 0.025 0.000 1.318 8 A CA -0.893 51.165 52.037 0.034 0.000 0.894 8 A CB 0.326 19.403 19.000 0.128 0.000 1.165 8 A HN 0.791 nan 8.150 nan 0.000 0.525 9 N N 2.969 121.662 118.700 -0.012 0.000 2.500 9 N HA 0.308 5.067 4.740 0.032 0.000 0.236 9 N C -0.839 174.646 175.510 -0.042 0.000 1.022 9 N CA 0.055 53.096 53.050 -0.014 0.000 0.935 9 N CB 1.108 39.588 38.487 -0.012 0.000 1.147 9 N HN 0.599 nan 8.380 nan 0.000 0.512 10 L N 3.311 124.502 121.223 -0.055 0.000 2.290 10 L HA 0.485 4.844 4.340 0.032 0.000 0.284 10 L C 0.312 176.974 176.870 -0.346 0.000 1.078 10 L CA -0.287 54.461 54.840 -0.154 0.000 0.815 10 L CB 0.632 42.598 42.059 -0.155 0.000 1.162 10 L HN 0.250 nan 8.230 nan 0.000 0.435 11 I N 3.161 123.557 120.570 -0.290 0.000 2.418 11 I HA 0.363 4.552 4.170 0.032 0.000 0.287 11 I C -0.473 175.516 176.117 -0.212 0.000 1.008 11 I CA -0.375 60.791 61.300 -0.223 0.000 1.104 11 I CB 1.298 39.272 38.000 -0.043 0.000 1.264 11 I HN 0.318 nan 8.210 nan 0.000 0.438 12 F N 3.015 123.057 119.950 0.154 0.000 2.380 12 F HA 0.471 5.017 4.527 0.032 0.000 0.321 12 F C 1.613 177.486 175.800 0.121 0.000 1.103 12 F CA -0.389 57.688 58.000 0.128 0.000 1.067 12 F CB 0.894 39.894 39.000 -0.001 0.000 1.265 12 F HN 0.527 nan 8.300 nan 0.000 0.517 13 A N 1.410 124.428 122.820 0.331 0.000 1.927 13 A HA -0.288 4.051 4.320 0.032 0.000 0.220 13 A C 1.879 179.552 177.584 0.149 0.000 1.185 13 A CA 2.297 54.457 52.037 0.204 0.000 0.639 13 A CB -1.080 18.023 19.000 0.172 0.000 0.820 13 A HN 0.805 nan 8.150 nan 0.000 0.451 14 N N -1.067 117.722 118.700 0.148 0.000 2.449 14 N HA 0.220 4.979 4.740 0.032 0.000 0.191 14 N C 1.016 176.589 175.510 0.105 0.000 1.161 14 N CA 1.423 54.535 53.050 0.103 0.000 0.863 14 N CB -0.200 38.331 38.487 0.073 0.000 0.980 14 N HN 0.952 nan 8.380 nan 0.000 0.458 15 G N -0.168 108.712 108.800 0.133 0.000 2.213 15 G HA2 -0.306 3.673 3.960 0.032 0.000 0.236 15 G HA3 -0.306 3.673 3.960 0.032 0.000 0.236 15 G C 0.131 175.107 174.900 0.127 0.000 0.991 15 G CA 0.334 45.499 45.100 0.109 0.000 0.629 15 G HN 0.817 nan 8.290 nan 0.000 0.517 16 S N 0.328 116.137 115.700 0.182 0.000 2.584 16 S HA 0.638 5.127 4.470 0.032 0.000 0.270 16 S C 0.325 175.092 174.600 0.278 0.000 1.346 16 S CA 0.987 59.314 58.200 0.212 0.000 1.018 16 S CB 1.631 64.955 63.200 0.207 0.000 0.899 16 S HN 1.768 nan 8.310 nan 0.000 0.542 17 T N -1.549 113.138 114.554 0.222 0.000 2.883 17 T HA 0.680 5.049 4.350 0.032 0.000 0.296 17 T C -1.157 173.659 174.700 0.193 0.000 1.117 17 T CA -0.882 61.297 62.100 0.132 0.000 1.006 17 T CB 1.784 70.683 68.868 0.051 0.000 1.191 17 T HN 0.863 nan 8.240 nan 0.000 0.508 18 Q N 0.040 119.910 119.800 0.117 0.000 2.353 18 Q HA 0.521 4.880 4.340 0.032 0.000 0.275 18 Q C -1.827 174.217 176.000 0.074 0.000 1.029 18 Q CA -0.603 55.291 55.803 0.152 0.000 0.848 18 Q CB 2.482 31.405 28.738 0.308 0.000 1.390 18 Q HN 0.849 nan 8.270 nan 0.000 0.401 19 T N 1.613 116.197 114.554 0.051 0.000 2.824 19 T HA 0.845 5.214 4.350 0.032 0.000 0.282 19 T C -1.255 173.428 174.700 -0.027 0.000 0.993 19 T CA -0.360 61.750 62.100 0.016 0.000 0.967 19 T CB 1.458 70.323 68.868 -0.004 0.000 0.960 19 T HN 0.628 nan 8.240 nan 0.000 0.441 20 A N 2.996 125.787 122.820 -0.048 0.000 2.498 20 A HA 0.837 5.176 4.320 0.032 0.000 0.298 20 A C -0.938 176.457 177.584 -0.316 0.000 1.075 20 A CA -0.859 51.032 52.037 -0.243 0.000 0.714 20 A CB 1.495 20.308 19.000 -0.312 0.000 1.299 20 A HN 0.753 nan 8.150 nan 0.000 0.407 21 E N 0.099 119.912 120.200 -0.644 0.000 2.288 21 E HA 0.617 4.986 4.350 0.032 0.000 0.268 21 E C -1.898 174.097 176.600 -1.008 0.000 0.885 21 E CA -0.375 55.710 56.400 -0.524 0.000 0.767 21 E CB 2.253 31.803 29.700 -0.250 0.000 1.220 21 E HN 0.454 nan 8.360 nan 0.000 0.427 22 F N 1.156 121.032 119.950 -0.124 0.000 2.507 22 F HA 0.398 4.943 4.527 0.029 0.000 0.328 22 F C 0.137 175.887 175.800 -0.084 0.000 1.136 22 F CA -0.858 57.072 58.000 -0.117 0.000 0.930 22 F CB 1.545 40.458 39.000 -0.145 0.000 1.166 22 F HN -0.007 nan 8.300 nan 0.000 0.436 23 K N 2.289 122.702 120.400 0.021 0.000 2.235 23 K HA 0.840 5.179 4.320 0.032 0.000 0.266 23 K C 0.033 176.656 176.600 0.039 0.000 0.980 23 K CA -0.682 55.618 56.287 0.023 0.000 0.849 23 K CB 2.022 34.515 32.500 -0.012 0.000 1.098 23 K HN 0.925 nan 8.250 nan 0.000 0.445 24 G N 0.535 109.364 108.800 0.048 0.000 2.333 24 G HA2 0.001 3.980 3.960 0.032 0.000 0.288 24 G HA3 0.001 3.980 3.960 0.032 0.000 0.288 24 G C -0.804 174.136 174.900 0.068 0.000 1.286 24 G CA -0.896 44.234 45.100 0.050 0.000 0.865 24 G HN 0.503 nan 8.290 nan 0.000 0.506 25 T N -1.152 113.445 114.554 0.073 0.000 2.903 25 T HA 0.323 4.691 4.350 0.032 0.000 0.314 25 T C 1.308 176.079 174.700 0.118 0.000 1.078 25 T CA 0.626 62.793 62.100 0.112 0.000 1.114 25 T CB 0.886 69.816 68.868 0.103 0.000 0.987 25 T HN 0.934 nan 8.240 nan 0.000 0.548 26 F N 1.834 121.801 119.950 0.027 0.000 2.032 26 F HA -0.208 4.337 4.527 0.030 0.000 0.297 26 F C 2.429 178.210 175.800 -0.031 0.000 1.125 26 F CA 2.224 60.209 58.000 -0.025 0.000 1.202 26 F CB -0.216 38.755 39.000 -0.049 0.000 0.958 26 F HN 0.644 nan 8.300 nan 0.000 0.491 27 E N 0.229 120.512 120.200 0.138 0.000 2.152 27 E HA -0.211 4.158 4.350 0.032 0.000 0.192 27 E C 2.170 178.743 176.600 -0.045 0.000 0.983 27 E CA 1.090 57.508 56.400 0.031 0.000 0.818 27 E CB -0.502 29.293 29.700 0.158 0.000 0.758 27 E HN 0.508 nan 8.360 nan 0.000 0.467 28 K N 0.948 121.343 120.400 -0.008 0.000 2.026 28 K HA -0.083 4.255 4.320 0.032 0.000 0.208 28 K C 2.104 178.672 176.600 -0.054 0.000 1.048 28 K CA 1.281 57.562 56.287 -0.010 0.000 0.929 28 K CB -0.069 32.442 32.500 0.019 0.000 0.713 28 K HN 0.045 nan 8.250 nan 0.000 0.439 29 A N 0.468 123.238 122.820 -0.083 0.000 1.930 29 A HA -0.106 4.233 4.320 0.032 0.000 0.217 29 A C 2.149 179.593 177.584 -0.233 0.000 1.175 29 A CA 2.026 54.008 52.037 -0.092 0.000 0.627 29 A CB -0.881 18.081 19.000 -0.063 0.000 0.815 29 A HN 0.444 nan 8.150 nan 0.000 0.443 30 T N -0.677 113.657 114.554 -0.368 0.000 2.777 30 T HA -0.123 4.246 4.350 0.032 0.000 0.266 30 T C 2.273 176.785 174.700 -0.313 0.000 1.040 30 T CA 1.686 63.506 62.100 -0.466 0.000 1.141 30 T CB -0.297 68.245 68.868 -0.542 0.000 0.868 30 T HN 0.514 nan 8.240 nan 0.000 0.444 31 S N 0.647 116.270 115.700 -0.127 0.000 2.382 31 S HA -0.134 4.354 4.470 0.032 0.000 0.228 31 S C 2.014 176.564 174.600 -0.084 0.000 1.027 31 S CA 1.336 59.536 58.200 0.000 0.000 0.991 31 S CB -0.268 62.944 63.200 0.018 0.000 0.823 31 S HN 0.548 nan 8.310 nan 0.000 0.469 32 E N 0.571 120.671 120.200 -0.166 0.000 2.106 32 E HA -0.044 4.325 4.350 0.032 0.000 0.192 32 E C 2.343 178.572 176.600 -0.619 0.000 0.984 32 E CA 0.929 57.205 56.400 -0.205 0.000 0.806 32 E CB -0.270 29.400 29.700 -0.050 0.000 0.750 32 E HN 0.615 nan 8.360 nan 0.000 0.458 33 A N 0.554 122.775 122.820 -0.998 0.000 1.877 33 A HA -0.195 4.144 4.320 0.032 0.000 0.216 33 A C 1.782 178.874 177.584 -0.820 0.000 1.186 33 A CA 1.297 52.382 52.037 -1.586 0.000 0.620 33 A CB -0.750 17.560 19.000 -1.150 0.000 0.822 33 A HN 0.250 nan 8.150 nan 0.000 0.443 34 Y N -0.067 119.970 120.300 -0.440 0.000 2.242 34 Y HA -0.032 4.536 4.550 0.030 0.000 0.291 34 Y C 2.904 178.715 175.900 -0.147 0.000 1.137 34 Y CA 0.431 58.345 58.100 -0.311 0.000 1.181 34 Y CB -0.816 37.586 38.460 -0.097 0.000 0.989 34 Y HN 0.324 nan 8.280 nan 0.000 0.527 35 A N -0.762 122.077 122.820 0.032 0.000 1.933 35 A HA -0.264 4.075 4.320 0.032 0.000 0.218 35 A C 2.090 179.709 177.584 0.058 0.000 1.175 35 A CA 1.743 53.819 52.037 0.065 0.000 0.628 35 A CB -1.276 17.751 19.000 0.046 0.000 0.814 35 A HN 0.561 nan 8.150 nan 0.000 0.444 36 Y N 0.556 120.785 120.300 -0.118 0.000 2.163 36 Y HA -0.016 4.553 4.550 0.032 0.000 0.288 36 Y C 2.642 178.564 175.900 0.037 0.000 1.136 36 Y CA 1.052 59.145 58.100 -0.011 0.000 1.147 36 Y CB -0.646 37.835 38.460 0.035 0.000 0.987 36 Y HN 0.299 nan 8.280 nan 0.000 0.509 37 A N 0.218 122.951 122.820 -0.145 0.000 1.948 37 A HA -0.236 4.103 4.320 0.032 0.000 0.220 37 A C 1.947 179.575 177.584 0.074 0.000 1.177 37 A CA 2.126 54.060 52.037 -0.172 0.000 0.636 37 A CB -0.924 17.636 19.000 -0.735 0.000 0.815 37 A HN 0.544 nan 8.150 nan 0.000 0.449 38 D N -0.475 120.035 120.400 0.183 0.000 2.182 38 D HA -0.124 4.535 4.640 0.032 0.000 0.201 38 D C 2.227 178.628 176.300 0.167 0.000 0.986 38 D CA 1.954 56.151 54.000 0.328 0.000 0.847 38 D CB -0.553 40.406 40.800 0.265 0.000 0.942 38 D HN 0.656 nan 8.370 nan 0.000 0.467 39 T N -1.677 112.884 114.554 0.011 0.000 3.051 39 T HA -0.025 4.344 4.350 0.032 0.000 0.269 39 T C 1.884 176.554 174.700 -0.050 0.000 1.127 39 T CA 0.429 62.506 62.100 -0.038 0.000 1.107 39 T CB -0.252 68.549 68.868 -0.111 0.000 0.898 39 T HN 0.152 nan 8.240 nan 0.000 0.517 40 L N -0.542 120.668 121.223 -0.021 0.000 2.607 40 L HA 0.314 4.673 4.340 0.032 0.000 0.228 40 L C 2.503 179.443 176.870 0.116 0.000 1.123 40 L CA 0.062 54.879 54.840 -0.038 0.000 0.890 40 L CB -0.182 41.765 42.059 -0.187 0.000 1.103 40 L HN 0.182 nan 8.230 nan 0.000 0.468 41 K N 0.859 121.437 120.400 0.297 0.000 2.148 41 K HA -0.188 4.151 4.320 0.032 0.000 0.204 41 K C 2.006 178.705 176.600 0.165 0.000 1.050 41 K CA 0.997 57.486 56.287 0.337 0.000 0.942 41 K CB 0.024 32.707 32.500 0.304 0.000 0.724 41 K HN 0.169 nan 8.250 nan 0.000 0.446 42 K N 1.168 121.624 120.400 0.093 0.000 2.063 42 K HA -0.192 4.147 4.320 0.032 0.000 0.208 42 K C 1.032 177.648 176.600 0.026 0.000 1.048 42 K CA 1.885 58.200 56.287 0.048 0.000 0.928 42 K CB 0.152 32.667 32.500 0.025 0.000 0.713 42 K HN 0.091 nan 8.250 nan 0.000 0.442 43 D N -0.770 119.629 120.400 -0.002 0.000 2.389 43 D HA 0.023 4.682 4.640 0.032 0.000 0.206 43 D C 0.679 176.953 176.300 -0.043 0.000 1.055 43 D CA 0.335 54.311 54.000 -0.041 0.000 0.856 43 D CB 0.359 41.103 40.800 -0.094 0.000 0.957 43 D HN 0.259 nan 8.370 nan 0.000 0.509 44 N N 0.184 118.887 118.700 0.003 0.000 2.159 44 N HA 0.199 4.958 4.740 0.032 0.000 0.217 44 N C 1.020 176.696 175.510 0.277 0.000 1.223 44 N CA 0.354 53.443 53.050 0.065 0.000 0.896 44 N CB 2.607 41.012 38.487 -0.138 0.000 1.064 44 N HN 0.099 nan 8.380 nan 0.000 0.518 45 G N 1.580 110.533 108.800 0.255 0.000 2.728 45 G HA2 -0.209 3.770 3.960 0.032 0.000 0.294 45 G HA3 -0.209 3.770 3.960 0.032 0.000 0.294 45 G C -0.689 174.412 174.900 0.335 0.000 1.342 45 G CA -0.701 44.547 45.100 0.247 0.000 0.866 45 G HN 0.069 nan 8.290 nan 0.000 0.534 46 E N 0.063 120.355 120.200 0.154 0.000 2.408 46 E HA 0.352 4.721 4.350 0.032 0.000 0.259 46 E C 0.588 177.181 176.600 -0.011 0.000 1.110 46 E CA 0.462 56.860 56.400 -0.002 0.000 0.929 46 E CB 0.604 30.233 29.700 -0.117 0.000 0.971 46 E HN 0.688 nan 8.360 nan 0.000 0.438 47 W N -0.157 121.000 121.300 -0.240 0.000 2.902 47 W HA 0.590 5.269 4.660 0.031 0.000 0.346 47 W C -0.744 175.612 176.519 -0.272 0.000 1.139 47 W CA -0.964 56.107 57.345 -0.456 0.000 1.139 47 W CB 0.584 29.425 29.460 -1.032 0.000 1.439 47 W HN 0.399 nan 8.180 nan 0.000 0.558 48 T N -0.841 113.810 114.554 0.162 0.000 2.916 48 T HA 0.656 5.025 4.350 0.032 0.000 0.292 48 T C -1.244 173.627 174.700 0.285 0.000 1.064 48 T CA -0.762 61.422 62.100 0.140 0.000 1.011 48 T CB 2.093 70.975 68.868 0.024 0.000 1.152 48 T HN 0.671 nan 8.240 nan 0.000 0.510 49 V N 0.276 120.340 119.914 0.249 0.000 2.925 49 V HA 0.599 4.738 4.120 0.032 0.000 0.311 49 V C -1.820 174.348 176.094 0.124 0.000 1.104 49 V CA -0.760 61.662 62.300 0.205 0.000 0.954 49 V CB 2.220 34.246 31.823 0.337 0.000 1.022 49 V HN 1.076 nan 8.190 nan 0.000 0.427 50 D N 4.126 124.579 120.400 0.088 0.000 2.505 50 D HA 0.366 5.025 4.640 0.032 0.000 0.250 50 D C -0.656 175.684 176.300 0.067 0.000 1.164 50 D CA -0.052 53.988 54.000 0.067 0.000 0.870 50 D CB 2.169 42.996 40.800 0.046 0.000 1.160 50 D HN 0.368 nan 8.370 nan 0.000 0.549 51 V N 1.819 121.781 119.914 0.079 0.000 2.488 51 V HA 0.591 4.730 4.120 0.032 0.000 0.277 51 V C 0.626 176.761 176.094 0.069 0.000 1.046 51 V CA -0.133 62.214 62.300 0.078 0.000 0.986 51 V CB 0.942 32.826 31.823 0.101 0.000 0.989 51 V HN 0.670 nan 8.190 nan 0.000 0.475 52 A N 3.074 125.936 122.820 0.069 0.000 2.437 52 A HA 0.716 5.055 4.320 0.032 0.000 0.288 52 A C -0.022 177.628 177.584 0.109 0.000 1.201 52 A CA -0.555 51.527 52.037 0.074 0.000 0.795 52 A CB 0.832 19.866 19.000 0.056 0.000 1.359 52 A HN 0.789 nan 8.150 nan 0.000 0.435 53 D N -0.130 120.333 120.400 0.105 0.000 2.686 53 D HA -0.153 4.506 4.640 0.032 0.000 0.235 53 D C -0.214 176.230 176.300 0.240 0.000 1.160 53 D CA 1.594 55.678 54.000 0.139 0.000 0.645 53 D CB -0.966 39.919 40.800 0.140 0.000 1.039 53 D HN 0.743 nan 8.370 nan 0.000 0.423 54 K N -2.086 118.423 120.400 0.183 0.000 3.088 54 K HA -0.193 4.146 4.320 0.032 0.000 0.273 54 K C 1.143 177.877 176.600 0.225 0.000 1.111 54 K CA 1.491 57.898 56.287 0.201 0.000 0.803 54 K CB -1.786 30.854 32.500 0.232 0.000 1.226 54 K HN 0.752 nan 8.250 nan 0.000 0.485 55 G N -1.952 106.963 108.800 0.192 0.000 2.176 55 G HA2 -0.378 3.601 3.960 0.032 0.000 0.232 55 G HA3 -0.378 3.601 3.960 0.032 0.000 0.232 55 G C 0.563 175.491 174.900 0.047 0.000 0.986 55 G CA 0.199 45.395 45.100 0.160 0.000 0.643 55 G HN 0.299 nan 8.290 nan 0.000 0.522 56 Y N 1.401 121.814 120.300 0.188 0.000 2.511 56 Y HA 0.379 4.944 4.550 0.025 0.000 0.279 56 Y C 1.473 177.395 175.900 0.037 0.000 1.157 56 Y CA 1.278 59.453 58.100 0.126 0.000 1.300 56 Y CB 0.731 39.264 38.460 0.121 0.000 1.052 56 Y HN 0.182 nan 8.280 nan 0.000 0.529 57 T N 1.815 116.449 114.554 0.133 0.000 2.841 57 T HA 0.530 4.899 4.350 0.032 0.000 0.285 57 T C -0.806 173.898 174.700 0.006 0.000 0.991 57 T CA -0.547 61.589 62.100 0.060 0.000 0.966 57 T CB 1.053 69.963 68.868 0.069 0.000 0.962 57 T HN -0.122 nan 8.240 nan 0.000 0.438 58 L N 4.055 125.248 121.223 -0.051 0.000 2.294 58 L HA 0.478 4.837 4.340 0.032 0.000 0.283 58 L C -0.035 176.796 176.870 -0.065 0.000 1.015 58 L CA -0.948 53.839 54.840 -0.088 0.000 0.831 58 L CB 0.891 42.794 42.059 -0.259 0.000 1.217 58 L HN 0.483 nan 8.230 nan 0.000 0.420 59 N N 5.413 124.099 118.700 -0.023 0.000 2.469 59 N HA 0.385 5.144 4.740 0.032 0.000 0.239 59 N C -0.526 174.965 175.510 -0.032 0.000 1.053 59 N CA -0.046 52.991 53.050 -0.021 0.000 0.937 59 N CB 1.453 39.942 38.487 0.004 0.000 1.163 59 N HN 0.496 nan 8.380 nan 0.000 0.509 60 I N 1.829 122.346 120.570 -0.088 0.000 2.312 60 I HA 0.156 4.345 4.170 0.032 0.000 0.290 60 I C 0.380 176.416 176.117 -0.134 0.000 1.008 60 I CA -0.750 60.453 61.300 -0.161 0.000 1.226 60 I CB 0.897 38.670 38.000 -0.378 0.000 1.371 60 I HN 0.046 nan 8.210 nan 0.000 0.468 61 K N 7.126 127.476 120.400 -0.083 0.000 2.235 61 K HA 0.499 4.838 4.320 0.032 0.000 0.266 61 K C -1.295 175.291 176.600 -0.025 0.000 0.980 61 K CA -0.225 56.060 56.287 -0.003 0.000 0.849 61 K CB 0.637 33.159 32.500 0.036 0.000 1.098 61 K HN 0.171 nan 8.250 nan 0.000 0.445 62 F N 2.563 122.565 119.950 0.086 0.000 2.385 62 F HA 0.576 5.122 4.527 0.031 0.000 0.336 62 F C 0.910 176.794 175.800 0.139 0.000 1.100 62 F CA -0.410 57.694 58.000 0.175 0.000 1.116 62 F CB 1.475 40.620 39.000 0.242 0.000 1.166 62 F HN 0.647 nan 8.300 nan 0.000 0.511 63 A N 1.604 124.582 122.820 0.263 0.000 2.257 63 A HA 0.893 5.232 4.320 0.032 0.000 0.290 63 A C 0.453 178.138 177.584 0.168 0.000 1.201 63 A CA 0.126 52.263 52.037 0.167 0.000 0.863 63 A CB 0.133 19.188 19.000 0.092 0.000 1.256 63 A HN 1.494 nan 8.150 nan 0.000 0.506 64 G N 0.000 108.867 108.800 0.111 0.000 5.446 64 G HA2 0.000 3.979 3.960 0.032 0.000 0.244 64 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 64 G CA 0.000 45.155 45.100 0.091 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925