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 1kkm_1_I DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKXIMGVM DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSERLGE 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 0.000 177.575 177.584 -0.015 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 Q N -0.215 119.572 119.800 -0.022 0.000 2.693 3 Q HA 0.962 5.302 4.340 -0.000 0.000 0.306 3 Q C -0.614 175.355 176.000 -0.051 0.000 0.969 3 Q CA -0.570 55.223 55.803 -0.018 0.000 0.757 3 Q CB 1.342 30.073 28.738 -0.011 0.000 1.494 3 Q HN 1.389 nan 8.270 nan 0.000 0.459 4 K N 0.154 120.514 120.400 -0.066 0.000 2.561 4 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 4 K C -1.030 175.370 176.600 -0.334 0.000 0.942 4 K CA -0.543 55.608 56.287 -0.228 0.000 0.818 4 K CB 1.602 33.951 32.500 -0.253 0.000 1.306 4 K HN 0.635 nan 8.250 nan 0.000 0.435 5 T N 1.726 116.014 114.554 -0.443 0.000 2.934 5 T HA 0.915 5.265 4.350 -0.000 0.000 0.283 5 T C -0.700 173.623 174.700 -0.629 0.000 1.005 5 T CA -0.104 61.804 62.100 -0.320 0.000 1.041 5 T CB 0.131 68.911 68.868 -0.147 0.000 1.042 5 T HN 0.446 nan 8.240 nan 0.000 0.505 6 F N -0.366 119.585 119.950 0.001 0.000 2.685 6 F HA 0.655 5.182 4.527 -0.000 0.000 0.315 6 F C 0.066 175.866 175.800 -0.001 0.000 1.126 6 F CA -1.242 56.755 58.000 -0.005 0.000 0.950 6 F CB 1.295 40.286 39.000 -0.015 0.000 1.360 6 F HN 0.463 nan 8.300 nan 0.000 0.469 7 K N 0.644 121.177 120.400 0.221 0.000 2.535 7 K HA 0.723 5.043 4.320 -0.000 0.000 0.253 7 K C -1.272 175.374 176.600 0.077 0.000 0.953 7 K CA -0.711 55.645 56.287 0.115 0.000 0.863 7 K CB 0.977 33.524 32.500 0.078 0.000 1.111 7 K HN 0.545 nan 8.250 nan 0.000 0.431 8 V N 2.830 122.764 119.914 0.032 0.000 2.599 8 V HA 0.112 4.232 4.120 -0.000 0.000 0.300 8 V C 1.679 177.768 176.094 -0.009 0.000 1.034 8 V CA 1.099 63.387 62.300 -0.020 0.000 1.115 8 V CB 0.980 32.761 31.823 -0.071 0.000 0.934 8 V HN 1.039 nan 8.190 nan 0.000 0.485 9 T N 1.092 115.635 114.554 -0.018 0.000 2.975 9 T HA 0.303 4.653 4.350 -0.000 0.000 0.257 9 T C 0.861 175.551 174.700 -0.017 0.000 1.003 9 T CA 0.439 62.535 62.100 -0.007 0.000 0.932 9 T CB 0.195 69.062 68.868 -0.001 0.000 1.087 9 T HN 0.928 nan 8.240 nan 0.000 0.512 10 A N 2.464 125.262 122.820 -0.037 0.000 2.572 10 A HA 0.045 4.365 4.320 -0.000 0.000 0.256 10 A C 1.447 179.024 177.584 -0.013 0.000 1.041 10 A CA 0.328 52.342 52.037 -0.039 0.000 0.790 10 A CB -0.454 18.499 19.000 -0.078 0.000 0.947 10 A HN 0.470 nan 8.150 nan 0.000 0.518 11 D N 1.715 122.117 120.400 0.003 0.000 2.309 11 D HA -0.080 4.560 4.640 -0.000 0.000 0.212 11 D C 0.546 176.864 176.300 0.031 0.000 0.968 11 D CA 1.578 55.587 54.000 0.016 0.000 0.882 11 D CB 0.306 41.116 40.800 0.017 0.000 0.918 11 D HN 0.469 nan 8.370 nan 0.000 0.503 12 S N -0.234 115.496 115.700 0.051 0.000 2.711 12 S HA 0.444 4.914 4.470 -0.000 0.000 0.247 12 S C 0.551 175.219 174.600 0.114 0.000 1.079 12 S CA -0.010 58.252 58.200 0.103 0.000 1.050 12 S CB 1.003 64.308 63.200 0.175 0.000 0.885 12 S HN 0.517 nan 8.310 nan 0.000 0.498 13 G N 2.348 111.161 108.800 0.022 0.000 2.622 13 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.272 13 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.272 13 G C -0.339 174.500 174.900 -0.102 0.000 1.308 13 G CA -0.360 44.720 45.100 -0.033 0.000 0.919 13 G HN 0.405 nan 8.290 nan 0.000 0.565 14 I N 2.650 123.138 120.570 -0.137 0.000 2.317 14 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 14 I C 1.154 177.183 176.117 -0.147 0.000 1.119 14 I CA -0.171 61.005 61.300 -0.207 0.000 1.228 14 I CB -0.700 37.187 38.000 -0.188 0.000 1.476 14 I HN 0.711 nan 8.210 nan 0.000 0.514 15 H N 3.385 122.428 119.070 -0.046 0.000 2.816 15 H HA 0.654 5.210 4.556 -0.000 0.000 0.250 15 H C 1.492 176.803 175.328 -0.028 0.000 1.562 15 H CA -0.026 56.003 56.048 -0.032 0.000 1.630 15 H CB 0.042 29.790 29.762 -0.024 0.000 1.618 15 H HN 0.278 nan 8.280 nan 0.000 0.912 16 A N 0.013 122.994 122.820 0.269 0.000 1.859 16 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 16 A C 2.714 180.352 177.584 0.090 0.000 1.209 16 A CA 3.601 55.725 52.037 0.146 0.000 0.639 16 A CB -1.859 17.217 19.000 0.127 0.000 0.835 16 A HN 0.868 nan 8.150 nan 0.000 0.450 17 R N -0.098 120.501 120.500 0.165 0.000 2.113 17 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 17 R C 0.460 176.713 176.300 -0.078 0.000 1.129 17 R CA 2.036 58.161 56.100 0.041 0.000 0.915 17 R CB -3.089 27.273 30.300 0.104 0.000 0.837 17 R HN 0.677 nan 8.270 nan 0.000 0.430 18 P HA -0.109 nan 4.420 nan 0.000 0.223 18 P C 1.162 178.371 177.300 -0.151 0.000 1.144 18 P CA 1.739 64.712 63.100 -0.212 0.000 0.783 18 P CB -0.122 31.379 31.700 -0.332 0.000 0.771 19 A N 0.755 123.503 122.820 -0.119 0.000 1.861 19 A HA -0.088 4.231 4.320 -0.000 0.000 0.212 19 A C 2.443 179.999 177.584 -0.046 0.000 1.199 19 A CA 2.343 54.336 52.037 -0.073 0.000 0.613 19 A CB -1.824 17.150 19.000 -0.043 0.000 0.846 19 A HN 0.336 nan 8.150 nan 0.000 0.446 20 T N -1.607 112.930 114.554 -0.029 0.000 2.635 20 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 20 T C 1.725 176.411 174.700 -0.023 0.000 1.040 20 T CA 2.014 64.103 62.100 -0.018 0.000 1.156 20 T CB -1.138 67.725 68.868 -0.007 0.000 0.863 20 T HN 0.069 nan 8.240 nan 0.000 0.430 21 V N 1.996 121.889 119.914 -0.034 0.000 2.252 21 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 21 V C 2.883 178.957 176.094 -0.033 0.000 1.056 21 V CA 2.047 64.326 62.300 -0.034 0.000 1.022 21 V CB -0.897 30.898 31.823 -0.046 0.000 0.641 21 V HN 0.471 nan 8.190 nan 0.000 0.445 22 L N 0.306 121.499 121.223 -0.050 0.000 1.989 22 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 22 L C 2.590 179.451 176.870 -0.015 0.000 1.071 22 L CA 2.112 56.923 54.840 -0.048 0.000 0.749 22 L CB -0.763 41.253 42.059 -0.072 0.000 0.890 22 L HN 0.477 nan 8.230 nan 0.000 0.431 23 V N -2.972 116.934 119.914 -0.013 0.000 2.759 23 V HA -0.245 3.875 4.120 -0.000 0.000 0.256 23 V C 2.114 178.214 176.094 0.010 0.000 1.080 23 V CA 1.543 63.845 62.300 0.004 0.000 1.101 23 V CB -0.500 31.323 31.823 0.001 0.000 0.698 23 V HN 0.492 nan 8.190 nan 0.000 0.477 24 Q N 0.208 120.009 119.800 0.001 0.000 2.172 24 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 24 Q C 2.241 178.245 176.000 0.006 0.000 0.964 24 Q CA 1.999 57.800 55.803 -0.003 0.000 0.855 24 Q CB -0.097 28.635 28.738 -0.010 0.000 0.918 24 Q HN 0.724 nan 8.270 nan 0.000 0.444 25 T N -0.290 114.283 114.554 0.031 0.000 2.896 25 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 25 T C 1.627 176.438 174.700 0.186 0.000 1.050 25 T CA 0.967 63.120 62.100 0.089 0.000 1.140 25 T CB -0.145 68.771 68.868 0.080 0.000 0.877 25 T HN 0.385 nan 8.240 nan 0.000 0.457 26 A N 1.108 124.010 122.820 0.138 0.000 1.968 26 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 26 A C 2.267 179.945 177.584 0.158 0.000 1.169 26 A CA 1.116 53.264 52.037 0.186 0.000 0.638 26 A CB -0.431 18.625 19.000 0.094 0.000 0.812 26 A HN 0.398 nan 8.150 nan 0.000 0.446 27 S N -0.310 115.424 115.700 0.057 0.000 2.786 27 S HA 0.068 4.538 4.470 -0.000 0.000 0.223 27 S C 1.051 175.600 174.600 -0.085 0.000 0.956 27 S CA 0.463 58.663 58.200 0.000 0.000 0.961 27 S CB -0.117 63.078 63.200 -0.009 0.000 0.784 27 S HN 0.584 nan 8.310 nan 0.000 0.519 28 K N 0.153 120.430 120.400 -0.206 0.000 2.374 28 K HA 0.217 4.537 4.320 -0.000 0.000 0.202 28 K C -0.954 175.140 176.600 -0.844 0.000 1.040 28 K CA 0.126 56.108 56.287 -0.509 0.000 1.085 28 K CB 0.619 32.740 32.500 -0.632 0.000 0.873 28 K HN 0.276 nan 8.250 nan 0.000 0.539 29 Y N -0.227 120.074 120.300 0.002 0.000 2.536 29 Y HA 0.178 4.728 4.550 0.000 0.000 0.347 29 Y C 0.757 176.659 175.900 0.004 0.000 1.000 29 Y CA -1.218 56.884 58.100 0.004 0.000 1.051 29 Y CB 1.360 39.824 38.460 0.006 0.000 1.259 29 Y HN -0.141 nan 8.280 nan 0.000 0.468 30 D N 0.851 121.338 120.400 0.145 0.000 2.249 30 D HA 0.069 4.709 4.640 -0.000 0.000 0.205 30 D C 0.877 177.227 176.300 0.084 0.000 0.962 30 D CA 0.566 54.615 54.000 0.081 0.000 0.860 30 D CB -0.033 40.803 40.800 0.059 0.000 0.955 30 D HN 0.584 nan 8.370 nan 0.000 0.505 31 A N 1.055 123.940 122.820 0.109 0.000 2.492 31 A HA 0.051 4.371 4.320 -0.000 0.000 0.236 31 A C 0.034 177.657 177.584 0.064 0.000 1.078 31 A CA 0.065 52.145 52.037 0.071 0.000 0.773 31 A CB 0.265 19.296 19.000 0.052 0.000 1.023 31 A HN -0.117 nan 8.150 nan 0.000 0.504 32 D N 0.227 120.652 120.400 0.042 0.000 2.249 32 D HA 0.406 5.045 4.640 -0.000 0.000 0.246 32 D C -0.776 175.545 176.300 0.035 0.000 1.114 32 D CA 0.240 54.263 54.000 0.037 0.000 0.854 32 D CB 1.548 42.364 40.800 0.027 0.000 1.132 32 D HN 0.280 nan 8.370 nan 0.000 0.461 33 V N 3.185 123.123 119.914 0.040 0.000 2.483 33 V HA 0.431 4.551 4.120 -0.000 0.000 0.297 33 V C -1.021 175.095 176.094 0.036 0.000 1.027 33 V CA -0.562 61.760 62.300 0.037 0.000 0.855 33 V CB 1.332 33.180 31.823 0.042 0.000 0.995 33 V HN 0.436 nan 8.190 nan 0.000 0.424 34 N N 5.335 124.056 118.700 0.035 0.000 2.525 34 N HA 0.762 5.502 4.740 -0.000 0.000 0.288 34 N C -1.238 174.299 175.510 0.046 0.000 1.242 34 N CA -0.683 52.390 53.050 0.038 0.000 0.905 34 N CB 2.009 40.517 38.487 0.035 0.000 1.258 34 N HN 0.708 nan 8.380 nan 0.000 0.551 35 L N 0.307 121.561 121.223 0.051 0.000 2.439 35 L HA 0.425 4.765 4.340 -0.000 0.000 0.270 35 L C -1.283 175.636 176.870 0.082 0.000 0.972 35 L CA -0.524 54.354 54.840 0.064 0.000 0.836 35 L CB 1.496 43.582 42.059 0.046 0.000 1.255 35 L HN 0.537 nan 8.230 nan 0.000 0.404 36 E N 4.292 124.552 120.200 0.099 0.000 2.179 36 E HA 0.276 4.626 4.350 -0.000 0.000 0.275 36 E C -2.233 174.483 176.600 0.193 0.000 0.945 36 E CA -0.358 56.109 56.400 0.113 0.000 0.792 36 E CB 2.002 31.748 29.700 0.077 0.000 1.125 36 E HN 0.503 nan 8.360 nan 0.000 0.397 37 Y N 4.881 125.195 120.300 0.022 0.000 2.362 37 Y HA 0.240 4.790 4.550 -0.000 0.000 0.326 37 Y C -0.248 175.662 175.900 0.017 0.000 1.083 37 Y CA -1.176 56.937 58.100 0.022 0.000 1.073 37 Y CB 0.815 39.287 38.460 0.021 0.000 1.211 37 Y HN 0.677 nan 8.280 nan 0.000 0.433 38 N N 4.163 122.641 118.700 -0.369 0.000 2.710 38 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 38 N C 0.967 176.357 175.510 -0.200 0.000 1.059 38 N CA 2.076 54.889 53.050 -0.395 0.000 0.720 38 N CB -0.998 37.066 38.487 -0.705 0.000 0.983 38 N HN 1.507 nan 8.380 nan 0.000 0.544 39 G N -2.418 106.325 108.800 -0.096 0.000 2.490 39 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.214 39 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.214 39 G C 0.252 175.137 174.900 -0.025 0.000 1.151 39 G CA 1.034 46.103 45.100 -0.052 0.000 0.684 39 G HN 0.935 nan 8.290 nan 0.000 0.518 40 K N 1.029 121.411 120.400 -0.030 0.000 2.326 40 K HA 0.666 4.986 4.320 -0.000 0.000 0.275 40 K C 0.186 176.810 176.600 0.039 0.000 1.018 40 K CA 0.981 57.271 56.287 0.005 0.000 0.962 40 K CB 0.415 32.920 32.500 0.009 0.000 0.953 40 K HN 0.868 nan 8.250 nan 0.000 0.475 41 T N 1.037 115.614 114.554 0.037 0.000 2.841 41 T HA 0.616 4.966 4.350 -0.000 0.000 0.283 41 T C -0.218 174.508 174.700 0.043 0.000 1.000 41 T CA -0.181 61.947 62.100 0.046 0.000 0.977 41 T CB 1.112 70.001 68.868 0.035 0.000 0.979 41 T HN 1.017 nan 8.240 nan 0.000 0.446 42 V N 0.839 120.782 119.914 0.048 0.000 3.074 42 V HA 0.714 4.834 4.120 -0.000 0.000 0.314 42 V C -0.314 175.800 176.094 0.035 0.000 1.117 42 V CA -1.267 61.057 62.300 0.040 0.000 1.014 42 V CB 2.120 33.968 31.823 0.042 0.000 1.057 42 V HN 0.741 nan 8.190 nan 0.000 0.438 43 N N 1.549 120.266 118.700 0.029 0.000 2.452 43 N HA 0.194 4.934 4.740 -0.000 0.000 0.266 43 N C 0.508 176.034 175.510 0.027 0.000 1.175 43 N CA 0.050 53.117 53.050 0.027 0.000 0.945 43 N CB 1.151 39.651 38.487 0.023 0.000 1.063 43 N HN 0.934 nan 8.380 nan 0.000 0.472 44 L N 2.612 123.852 121.223 0.029 0.000 2.478 44 L HA 0.018 4.358 4.340 -0.000 0.000 0.223 44 L C 1.081 177.966 176.870 0.025 0.000 1.140 44 L CA 0.692 55.547 54.840 0.026 0.000 0.842 44 L CB 0.045 42.121 42.059 0.029 0.000 0.953 44 L HN 0.496 nan 8.230 nan 0.000 0.452 48 M N 1.167 120.775 119.600 0.012 0.000 2.195 48 M HA -0.191 4.289 4.480 -0.000 0.000 0.254 48 M C 2.098 178.409 176.300 0.019 0.000 1.083 48 M CA 2.138 57.447 55.300 0.015 0.000 1.069 48 M CB -2.236 30.373 32.600 0.015 0.000 1.364 48 M HN 0.543 nan 8.290 nan 0.000 0.403 49 G N 0.021 108.833 108.800 0.019 0.000 2.514 49 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 49 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 49 G C 1.651 176.568 174.900 0.028 0.000 1.198 49 G CA 1.326 46.440 45.100 0.024 0.000 0.780 49 G HN 0.373 nan 8.290 nan 0.000 0.565 50 V N 1.504 121.429 119.914 0.018 0.000 2.214 50 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 50 V C 2.941 179.041 176.094 0.009 0.000 1.051 50 V CA 2.515 64.821 62.300 0.010 0.000 1.003 50 V CB -0.715 31.102 31.823 -0.009 0.000 0.635 50 V HN 0.402 nan 8.190 nan 0.000 0.447 51 M N 1.140 120.744 119.600 0.007 0.000 2.143 51 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 51 M C 2.388 178.706 176.300 0.031 0.000 1.071 51 M CA 2.377 57.686 55.300 0.014 0.000 1.088 51 M CB -0.968 31.645 32.600 0.022 0.000 1.360 51 M HN 0.629 nan 8.290 nan 0.000 0.404 52 S N 0.845 116.567 115.700 0.037 0.000 2.440 52 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 52 S C 1.704 176.350 174.600 0.076 0.000 1.010 52 S CA 1.036 59.264 58.200 0.048 0.000 0.972 52 S CB -0.778 62.447 63.200 0.042 0.000 0.774 52 S HN 0.551 nan 8.310 nan 0.000 0.501 53 L N 0.816 122.095 121.223 0.093 0.000 2.217 53 L HA 0.169 4.509 4.340 -0.000 0.000 0.211 53 L C 2.083 179.086 176.870 0.222 0.000 1.107 53 L CA 0.548 55.503 54.840 0.191 0.000 0.783 53 L CB -1.218 40.965 42.059 0.207 0.000 0.919 53 L HN 0.607 nan 8.230 nan 0.000 0.442 54 G N 1.148 110.001 108.800 0.089 0.000 2.221 54 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 54 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 54 G C 0.227 175.122 174.900 -0.009 0.000 1.041 54 G CA -0.163 44.981 45.100 0.072 0.000 0.807 54 G HN 0.324 nan 8.290 nan 0.000 0.502 55 I N 1.008 121.423 120.570 -0.258 0.000 2.872 55 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 55 I C 1.214 177.170 176.117 -0.269 0.000 1.197 55 I CA 0.881 61.809 61.300 -0.620 0.000 1.390 55 I CB 0.091 37.722 38.000 -0.614 0.000 1.400 55 I HN 0.436 nan 8.210 nan 0.000 0.544 56 A N 7.539 130.263 122.820 -0.161 0.000 2.261 56 A HA 0.432 4.752 4.320 -0.000 0.000 0.323 56 A C 0.072 177.633 177.584 -0.039 0.000 1.107 56 A CA -0.816 51.194 52.037 -0.044 0.000 0.883 56 A CB 0.660 19.678 19.000 0.030 0.000 1.251 56 A HN 0.690 nan 8.150 nan 0.000 0.502 57 K N -0.365 120.030 120.400 -0.009 0.000 2.484 57 K HA 0.303 4.623 4.320 -0.000 0.000 0.280 57 K C 0.960 177.570 176.600 0.018 0.000 1.013 57 K CA 1.261 57.548 56.287 -0.001 0.000 1.029 57 K CB -0.178 32.327 32.500 0.008 0.000 0.902 57 K HN 1.741 nan 8.250 nan 0.000 0.481 58 G N 1.766 110.578 108.800 0.020 0.000 2.141 58 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 58 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 58 G C 0.011 174.947 174.900 0.061 0.000 0.982 58 G CA 0.102 45.225 45.100 0.038 0.000 0.662 58 G HN 0.904 nan 8.290 nan 0.000 0.527 59 A N -0.217 122.635 122.820 0.052 0.000 2.316 59 A HA 0.705 5.025 4.320 -0.000 0.000 0.284 59 A C 0.294 177.939 177.584 0.103 0.000 1.115 59 A CA 0.105 52.204 52.037 0.104 0.000 0.812 59 A CB 0.688 19.668 19.000 -0.034 0.000 1.064 59 A HN 0.448 nan 8.150 nan 0.000 0.489 60 E N 1.596 121.899 120.200 0.172 0.000 2.114 60 E HA 0.497 4.847 4.350 -0.000 0.000 0.266 60 E C -0.839 175.875 176.600 0.191 0.000 0.896 60 E CA -0.330 56.157 56.400 0.144 0.000 0.750 60 E CB 0.668 30.433 29.700 0.108 0.000 1.121 60 E HN 0.640 nan 8.360 nan 0.000 0.413 61 I N 0.352 121.021 120.570 0.165 0.000 2.750 61 I HA 0.631 4.801 4.170 -0.000 0.000 0.308 61 I C -0.627 175.598 176.117 0.181 0.000 1.016 61 I CA -0.660 60.744 61.300 0.173 0.000 1.098 61 I CB 2.406 40.463 38.000 0.095 0.000 1.279 61 I HN 0.123 nan 8.210 nan 0.000 0.454 62 T N 5.474 120.120 114.554 0.153 0.000 2.840 62 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 62 T C -0.354 174.423 174.700 0.129 0.000 0.991 62 T CA -0.311 61.863 62.100 0.123 0.000 0.964 62 T CB 1.284 70.191 68.868 0.065 0.000 0.954 62 T HN 0.311 nan 8.240 nan 0.000 0.438 63 I N 3.739 124.409 120.570 0.167 0.000 2.412 63 I HA 0.586 4.756 4.170 -0.000 0.000 0.296 63 I C 0.527 176.694 176.117 0.084 0.000 0.987 63 I CA -0.578 60.805 61.300 0.137 0.000 1.180 63 I CB 1.505 39.624 38.000 0.198 0.000 1.340 63 I HN 0.788 nan 8.210 nan 0.000 0.455 64 S N 4.116 119.848 115.700 0.054 0.000 2.564 64 S HA 0.968 5.438 4.470 -0.000 0.000 0.274 64 S C -0.814 173.798 174.600 0.020 0.000 1.124 64 S CA -0.760 57.457 58.200 0.029 0.000 0.869 64 S CB 2.667 65.881 63.200 0.022 0.000 1.105 64 S HN 0.867 nan 8.310 nan 0.000 0.472 65 A N 0.925 123.749 122.820 0.007 0.000 2.556 65 A HA 0.917 5.237 4.320 -0.000 0.000 0.294 65 A C -0.828 176.756 177.584 0.001 0.000 1.091 65 A CA -0.842 51.197 52.037 0.003 0.000 0.704 65 A CB 1.766 20.757 19.000 -0.016 0.000 1.300 65 A HN 1.012 nan 8.150 nan 0.000 0.406 66 S N -0.267 115.438 115.700 0.008 0.000 2.750 66 S HA 0.800 5.270 4.470 -0.000 0.000 0.276 66 S C -0.081 174.527 174.600 0.015 0.000 1.165 66 S CA 0.060 58.264 58.200 0.008 0.000 1.047 66 S CB 1.275 64.481 63.200 0.010 0.000 1.056 66 S HN 2.219 nan 8.310 nan 0.000 0.481 67 G N 1.274 110.082 108.800 0.013 0.000 2.333 67 G HA2 0.547 4.507 3.960 -0.000 0.000 0.288 67 G HA3 0.547 4.507 3.960 -0.000 0.000 0.288 67 G C 0.452 175.363 174.900 0.018 0.000 1.286 67 G CA 0.019 45.131 45.100 0.020 0.000 0.865 67 G HN 0.757 nan 8.290 nan 0.000 0.506 68 A N -0.196 122.640 122.820 0.027 0.000 1.851 68 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 68 A C 1.631 179.229 177.584 0.024 0.000 1.195 68 A CA 2.673 54.726 52.037 0.026 0.000 0.622 68 A CB -0.783 18.237 19.000 0.033 0.000 0.831 68 A HN 1.081 nan 8.150 nan 0.000 0.444 69 D N -0.286 120.138 120.400 0.041 0.000 2.519 69 D HA 0.140 4.780 4.640 -0.000 0.000 0.238 69 D C 0.887 177.160 176.300 -0.045 0.000 1.192 69 D CA 0.178 54.194 54.000 0.026 0.000 0.835 69 D CB -0.435 40.439 40.800 0.123 0.000 0.975 69 D HN 0.613 nan 8.370 nan 0.000 0.490 70 E N 0.712 120.894 120.200 -0.029 0.000 2.055 70 E HA -0.253 4.097 4.350 -0.000 0.000 0.209 70 E C 1.378 177.928 176.600 -0.083 0.000 1.036 70 E CA 1.302 57.675 56.400 -0.046 0.000 0.849 70 E CB -0.059 29.627 29.700 -0.024 0.000 0.767 70 E HN 0.324 nan 8.360 nan 0.000 0.461 71 N N 0.920 119.580 118.700 -0.068 0.000 2.223 71 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 71 N C 1.333 176.770 175.510 -0.121 0.000 1.016 71 N CA 1.183 54.189 53.050 -0.073 0.000 0.863 71 N CB -0.353 38.107 38.487 -0.045 0.000 0.983 71 N HN 0.177 nan 8.380 nan 0.000 0.429 72 D N 1.290 121.596 120.400 -0.157 0.000 2.095 72 D HA -0.068 4.572 4.640 -0.000 0.000 0.192 72 D C 2.012 177.983 176.300 -0.548 0.000 0.990 72 D CA 1.692 55.541 54.000 -0.251 0.000 0.836 72 D CB -0.593 40.104 40.800 -0.171 0.000 0.979 72 D HN 0.185 nan 8.370 nan 0.000 0.447 73 A N 0.377 122.686 122.820 -0.853 0.000 1.915 73 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 73 A C 2.341 179.684 177.584 -0.401 0.000 1.198 73 A CA 1.602 53.047 52.037 -0.988 0.000 0.647 73 A CB -1.111 17.598 19.000 -0.486 0.000 0.825 73 A HN 0.257 nan 8.150 nan 0.000 0.456 74 L N -0.391 120.700 121.223 -0.220 0.000 2.046 74 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 74 L C 2.323 179.168 176.870 -0.041 0.000 1.077 74 L CA 1.422 56.217 54.840 -0.075 0.000 0.747 74 L CB -0.459 41.576 42.059 -0.040 0.000 0.896 74 L HN 0.399 nan 8.230 nan 0.000 0.432 75 N N -0.341 118.309 118.700 -0.083 0.000 2.244 75 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 75 N C 1.761 177.256 175.510 -0.025 0.000 1.016 75 N CA 1.379 54.408 53.050 -0.035 0.000 0.866 75 N CB -0.122 38.341 38.487 -0.041 0.000 0.980 75 N HN 0.349 nan 8.380 nan 0.000 0.430 76 A N 0.723 123.500 122.820 -0.072 0.000 1.970 76 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 76 A C 2.322 179.908 177.584 0.003 0.000 1.170 76 A CA 0.473 52.510 52.037 -0.001 0.000 0.645 76 A CB -0.431 18.617 19.000 0.079 0.000 0.816 76 A HN 0.158 nan 8.150 nan 0.000 0.447 77 L N -0.800 120.410 121.223 -0.022 0.000 2.141 77 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 77 L C 2.574 179.394 176.870 -0.083 0.000 1.094 77 L CA 1.512 56.330 54.840 -0.037 0.000 0.763 77 L CB -0.304 41.744 42.059 -0.018 0.000 0.908 77 L HN 0.554 nan 8.230 nan 0.000 0.437 78 E N 0.425 120.637 120.200 0.021 0.000 2.072 78 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 78 E C 2.240 178.837 176.600 -0.005 0.000 0.985 78 E CA 1.437 57.888 56.400 0.086 0.000 0.801 78 E CB 0.181 30.020 29.700 0.233 0.000 0.750 78 E HN 0.527 nan 8.360 nan 0.000 0.452 79 E N 0.069 120.270 120.200 0.002 0.000 2.150 79 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 79 E C 1.942 178.521 176.600 -0.035 0.000 0.985 79 E CA 1.633 58.030 56.400 -0.004 0.000 0.814 79 E CB -1.203 28.503 29.700 0.010 0.000 0.752 79 E HN 0.276 nan 8.360 nan 0.000 0.466 80 T N 0.583 115.104 114.554 -0.056 0.000 2.867 80 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 80 T C 1.955 176.579 174.700 -0.127 0.000 1.057 80 T CA 1.253 63.309 62.100 -0.075 0.000 1.136 80 T CB -0.157 68.671 68.868 -0.067 0.000 0.874 80 T HN 0.264 nan 8.240 nan 0.000 0.466 81 M N 1.160 120.638 119.600 -0.204 0.000 2.374 81 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 81 M C 2.547 178.754 176.300 -0.156 0.000 1.067 81 M CA 1.077 56.211 55.300 -0.277 0.000 1.103 81 M CB -0.917 31.333 32.600 -0.584 0.000 1.402 81 M HN 0.391 nan 8.290 nan 0.000 0.444 82 K N -0.333 120.011 120.400 -0.093 0.000 2.141 82 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 82 K C 2.072 178.649 176.600 -0.039 0.000 1.045 82 K CA 1.331 57.592 56.287 -0.044 0.000 0.971 82 K CB -1.109 31.384 32.500 -0.013 0.000 0.795 82 K HN 0.323 nan 8.250 nan 0.000 0.459 83 S N 1.241 116.918 115.700 -0.039 0.000 2.359 83 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 83 S C 1.946 176.523 174.600 -0.037 0.000 1.039 83 S CA 1.816 59.998 58.200 -0.031 0.000 1.042 83 S CB -0.228 62.956 63.200 -0.027 0.000 0.915 83 S HN 0.665 nan 8.310 nan 0.000 0.439 84 E N 0.367 120.534 120.200 -0.055 0.000 2.494 84 E HA 0.213 4.563 4.350 -0.000 0.000 0.193 84 E C -0.070 176.492 176.600 -0.064 0.000 1.074 84 E CA -0.144 56.220 56.400 -0.060 0.000 0.867 84 E CB -0.192 29.460 29.700 -0.080 0.000 0.924 84 E HN 0.239 nan 8.360 nan 0.000 0.502 85 R N -0.384 120.082 120.500 -0.058 0.000 3.188 85 R HA -0.210 4.130 4.340 -0.000 0.000 0.247 85 R C 0.229 176.489 176.300 -0.067 0.000 0.918 85 R CA 0.185 56.255 56.100 -0.050 0.000 0.629 85 R CB -1.825 28.456 30.300 -0.031 0.000 1.087 85 R HN 0.268 nan 8.270 nan 0.000 0.462 86 L N -1.471 119.693 121.223 -0.099 0.000 2.408 86 L HA 0.307 4.647 4.340 -0.000 0.000 0.215 86 L C 1.365 178.175 176.870 -0.099 0.000 1.081 86 L CA 0.731 55.499 54.840 -0.120 0.000 0.840 86 L CB 0.336 42.293 42.059 -0.170 0.000 1.002 86 L HN 0.629 nan 8.230 nan 0.000 0.468 87 G N 0.018 108.765 108.800 -0.088 0.000 2.343 87 G HA2 0.312 4.272 3.960 -0.000 0.000 0.289 87 G HA3 0.312 4.272 3.960 -0.000 0.000 0.289 87 G C -1.954 172.971 174.900 0.041 0.000 1.295 87 G CA -0.297 44.791 45.100 -0.020 0.000 0.869 87 G HN -0.002 nan 8.290 nan 0.000 0.522 88 E N 0.000 120.316 120.200 0.193 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.627 56.400 0.378 0.000 0.976 88 E CB 0.000 29.810 29.700 0.184 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440