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 1dj8_1_C DATA FIRST_RESID 9 DATA SEQUENCE NKKPVNSWTc EDFLAVDESF QPTAVGFAEA LNNKDKPEDA VLDVQGIATV DATA SEQUENCE TPAIVQAcTQ DKQANFKDKV KGEWDKIKK 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.502 175.510 -0.014 0.000 1.280 9 N CA 0.000 52.998 53.050 -0.086 0.000 0.885 9 N CB 0.000 38.381 38.487 -0.176 0.000 1.341 10 K N 1.043 121.458 120.400 0.025 0.000 2.576 10 K HA 0.221 4.541 4.320 -0.001 0.000 0.209 10 K C -0.345 176.324 176.600 0.115 0.000 1.049 10 K CA -0.073 56.257 56.287 0.071 0.000 1.140 10 K CB 0.129 32.651 32.500 0.037 0.000 0.871 10 K HN 0.441 nan 8.250 nan 0.000 0.479 11 K N 2.377 122.872 120.400 0.157 0.000 2.295 11 K HA 0.140 4.459 4.320 -0.001 0.000 0.270 11 K C -2.151 174.616 176.600 0.278 0.000 1.011 11 K CA -1.465 54.937 56.287 0.192 0.000 0.953 11 K CB 0.018 32.636 32.500 0.197 0.000 0.956 11 K HN 0.011 nan 8.250 nan 0.000 0.477 12 P HA -0.098 nan 4.420 nan 0.000 0.267 12 P C 0.860 178.209 177.300 0.081 0.000 1.200 12 P CA -0.018 63.149 63.100 0.112 0.000 0.772 12 P CB 0.837 32.588 31.700 0.084 0.000 0.855 13 V N 2.493 122.305 119.914 -0.170 0.000 2.568 13 V HA -0.235 3.884 4.120 -0.001 0.000 0.253 13 V C 1.720 177.722 176.094 -0.154 0.000 1.072 13 V CA 2.009 63.959 62.300 -0.582 0.000 1.084 13 V CB -1.097 30.400 31.823 -0.544 0.000 0.676 13 V HN 0.454 nan 8.190 nan 0.000 0.469 14 N N -0.167 118.531 118.700 -0.004 0.000 2.550 14 N HA -0.015 4.725 4.740 -0.001 0.000 0.186 14 N C 1.661 177.242 175.510 0.117 0.000 1.110 14 N CA 1.223 54.301 53.050 0.046 0.000 0.912 14 N CB 0.072 38.571 38.487 0.019 0.000 0.968 14 N HN 0.443 nan 8.380 nan 0.000 0.448 15 S N -0.838 114.972 115.700 0.183 0.000 2.524 15 S HA 0.106 4.576 4.470 -0.001 0.000 0.215 15 S C -0.145 174.662 174.600 0.346 0.000 0.986 15 S CA -0.505 57.828 58.200 0.220 0.000 0.911 15 S CB 0.276 63.588 63.200 0.186 0.000 0.805 15 S HN 0.309 nan 8.310 nan 0.000 0.501 16 W N 3.878 125.248 121.300 0.117 0.000 2.193 16 W HA 0.241 4.900 4.660 -0.001 0.000 0.338 16 W C 1.135 177.741 176.519 0.146 0.000 1.310 16 W CA -0.736 56.677 57.345 0.113 0.000 1.243 16 W CB -0.277 29.257 29.460 0.124 0.000 1.165 16 W HN 0.037 nan 8.180 nan 0.000 0.566 17 T N -0.871 113.842 114.554 0.265 0.000 2.912 17 T HA 0.209 4.558 4.350 -0.001 0.000 0.280 17 T C 0.927 175.765 174.700 0.231 0.000 0.989 17 T CA -0.837 61.388 62.100 0.208 0.000 0.995 17 T CB 1.187 70.117 68.868 0.102 0.000 1.077 17 T HN 0.489 nan 8.240 nan 0.000 0.531 18 c N 0.241 118.982 118.600 0.234 0.000 2.411 18 c HA -0.055 4.515 4.570 -0.001 0.000 0.279 18 c C 2.739 176.934 174.090 0.176 0.000 1.288 18 c CA 1.319 57.811 56.329 0.272 0.000 1.764 18 c CB -1.395 41.255 42.510 0.232 0.000 1.974 18 c HN 1.125 nan 8.230 nan 0.000 0.498 19 E N 0.537 120.784 120.200 0.079 0.000 2.077 19 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 19 E C 1.543 178.086 176.600 -0.095 0.000 0.989 19 E CA 1.420 57.818 56.400 -0.004 0.000 0.800 19 E CB -0.106 29.582 29.700 -0.020 0.000 0.746 19 E HN 0.578 nan 8.360 nan 0.000 0.452 20 D N -0.008 120.301 120.400 -0.152 0.000 2.117 20 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 20 D C 1.688 177.724 176.300 -0.440 0.000 0.987 20 D CA 0.798 54.550 54.000 -0.414 0.000 0.829 20 D CB -0.351 40.050 40.800 -0.665 0.000 0.961 20 D HN 0.233 nan 8.370 nan 0.000 0.460 21 F N 1.502 121.232 119.950 -0.366 0.000 2.146 21 F HA -0.056 4.471 4.527 -0.001 0.000 0.298 21 F C 2.057 177.754 175.800 -0.172 0.000 1.096 21 F CA 0.882 58.689 58.000 -0.321 0.000 1.275 21 F CB -0.395 38.319 39.000 -0.477 0.000 1.008 21 F HN -0.141 nan 8.300 nan 0.000 0.480 22 L N -0.080 120.990 121.223 -0.255 0.000 2.362 22 L HA -0.083 4.256 4.340 -0.001 0.000 0.219 22 L C 2.447 179.147 176.870 -0.283 0.000 1.134 22 L CA 0.800 55.448 54.840 -0.319 0.000 0.807 22 L CB -0.904 41.085 42.059 -0.116 0.000 0.927 22 L HN 0.269 nan 8.230 nan 0.000 0.447 23 A N -0.716 121.943 122.820 -0.270 0.000 2.169 23 A HA 0.121 4.440 4.320 -0.001 0.000 0.212 23 A C 1.014 178.460 177.584 -0.230 0.000 1.153 23 A CA 0.014 51.912 52.037 -0.232 0.000 0.756 23 A CB -0.088 18.767 19.000 -0.242 0.000 0.813 23 A HN 0.093 nan 8.150 nan 0.000 0.471 24 V N 1.485 121.239 119.914 -0.266 0.000 2.614 24 V HA 0.064 4.183 4.120 -0.001 0.000 0.291 24 V C 0.257 176.284 176.094 -0.112 0.000 1.049 24 V CA -0.450 61.755 62.300 -0.158 0.000 1.038 24 V CB 0.987 32.773 31.823 -0.062 0.000 0.980 24 V HN 0.553 nan 8.190 nan 0.000 0.481 25 D N 2.911 123.303 120.400 -0.014 0.000 2.449 25 D HA -0.014 4.625 4.640 -0.001 0.000 0.236 25 D C 1.250 177.581 176.300 0.053 0.000 1.149 25 D CA 0.320 54.340 54.000 0.034 0.000 0.878 25 D CB 0.723 41.596 40.800 0.122 0.000 1.198 25 D HN 0.674 nan 8.370 nan 0.000 0.446 26 E N 0.708 120.911 120.200 0.005 0.000 2.147 26 E HA -0.253 4.097 4.350 -0.001 0.000 0.199 26 E C 1.880 178.494 176.600 0.023 0.000 1.005 26 E CA 1.518 57.915 56.400 -0.005 0.000 0.810 26 E CB -0.076 29.619 29.700 -0.009 0.000 0.736 26 E HN 0.595 nan 8.360 nan 0.000 0.460 27 S N -0.147 115.575 115.700 0.036 0.000 2.447 27 S HA -0.102 4.367 4.470 -0.001 0.000 0.233 27 S C 1.405 175.863 174.600 -0.236 0.000 1.006 27 S CA 0.731 58.881 58.200 -0.083 0.000 0.957 27 S CB -0.144 62.996 63.200 -0.100 0.000 0.773 27 S HN 0.168 nan 8.310 nan 0.000 0.507 28 F N 1.372 121.344 119.950 0.036 0.000 2.678 28 F HA 0.404 4.931 4.527 -0.001 0.000 0.305 28 F C 2.273 178.153 175.800 0.133 0.000 1.090 28 F CA -0.682 57.362 58.000 0.073 0.000 1.272 28 F CB -0.060 38.977 39.000 0.061 0.000 1.060 28 F HN 0.123 nan 8.300 nan 0.000 0.576 29 Q N 0.568 120.509 119.800 0.235 0.000 2.124 29 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 29 Q C -0.704 175.562 176.000 0.443 0.000 0.977 29 Q CA 1.512 57.529 55.803 0.356 0.000 0.850 29 Q CB -1.177 27.638 28.738 0.129 0.000 0.901 29 Q HN 0.300 nan 8.270 nan 0.000 0.429 30 P HA -0.088 nan 4.420 nan 0.000 0.219 30 P C 1.017 178.458 177.300 0.235 0.000 1.150 30 P CA 1.274 64.517 63.100 0.239 0.000 0.814 30 P CB 0.032 31.815 31.700 0.138 0.000 0.787 31 T N -0.610 114.076 114.554 0.221 0.000 2.777 31 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 31 T C 1.893 176.761 174.700 0.280 0.000 1.040 31 T CA 1.586 63.825 62.100 0.231 0.000 1.141 31 T CB -0.885 68.140 68.868 0.262 0.000 0.868 31 T HN 0.027 nan 8.240 nan 0.000 0.444 32 A N 0.874 123.900 122.820 0.343 0.000 1.902 32 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 32 A C 2.561 180.378 177.584 0.389 0.000 1.181 32 A CA 1.292 53.532 52.037 0.338 0.000 0.623 32 A CB -0.942 18.354 19.000 0.493 0.000 0.818 32 A HN 0.358 nan 8.150 nan 0.000 0.443 33 V N -0.209 119.935 119.914 0.383 0.000 2.358 33 V HA -0.138 3.982 4.120 -0.001 0.000 0.246 33 V C 2.815 178.964 176.094 0.091 0.000 1.047 33 V CA 1.868 64.295 62.300 0.212 0.000 1.035 33 V CB -1.355 30.608 31.823 0.234 0.000 0.658 33 V HN 0.605 nan 8.190 nan 0.000 0.452 34 G N -1.117 107.770 108.800 0.145 0.000 2.422 34 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.218 34 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.218 34 G C 1.594 176.508 174.900 0.023 0.000 1.146 34 G CA 0.934 46.072 45.100 0.063 0.000 0.769 34 G HN 0.490 nan 8.290 nan 0.000 0.547 35 F N 2.001 121.926 119.950 -0.043 0.000 2.113 35 F HA 0.143 4.669 4.527 -0.001 0.000 0.297 35 F C 2.822 178.533 175.800 -0.148 0.000 1.103 35 F CA 1.409 59.362 58.000 -0.078 0.000 1.248 35 F CB -0.000 38.969 39.000 -0.051 0.000 0.999 35 F HN 0.218 nan 8.300 nan 0.000 0.475 36 A N -0.073 122.804 122.820 0.095 0.000 1.898 36 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 36 A C 1.984 179.399 177.584 -0.281 0.000 1.181 36 A CA 1.759 53.725 52.037 -0.117 0.000 0.620 36 A CB -0.904 17.913 19.000 -0.305 0.000 0.819 36 A HN 0.499 nan 8.150 nan 0.000 0.442 37 E N 0.631 120.624 120.200 -0.344 0.000 2.051 37 E HA -0.083 4.266 4.350 -0.001 0.000 0.192 37 E C 1.882 178.214 176.600 -0.447 0.000 0.991 37 E CA 1.943 58.036 56.400 -0.512 0.000 0.799 37 E CB -0.521 28.694 29.700 -0.807 0.000 0.748 37 E HN 0.427 nan 8.360 nan 0.000 0.449 38 A N 0.228 122.823 122.820 -0.375 0.000 1.968 38 A HA 0.000 4.319 4.320 -0.001 0.000 0.217 38 A C 2.170 179.558 177.584 -0.327 0.000 1.169 38 A CA 1.183 53.024 52.037 -0.328 0.000 0.638 38 A CB -0.643 18.186 19.000 -0.284 0.000 0.812 38 A HN 0.393 nan 8.150 nan 0.000 0.446 39 L N -0.033 120.962 121.223 -0.381 0.000 2.093 39 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 39 L C 1.102 177.829 176.870 -0.237 0.000 1.085 39 L CA 1.875 56.502 54.840 -0.354 0.000 0.755 39 L CB -0.328 41.497 42.059 -0.391 0.000 0.904 39 L HN 0.349 nan 8.230 nan 0.000 0.435 40 N N -0.590 117.972 118.700 -0.230 0.000 2.203 40 N HA 0.029 4.768 4.740 -0.001 0.000 0.207 40 N C 0.250 175.650 175.510 -0.184 0.000 1.130 40 N CA -0.036 52.904 53.050 -0.184 0.000 0.861 40 N CB -0.136 38.245 38.487 -0.176 0.000 1.005 40 N HN 0.513 nan 8.380 nan 0.000 0.507 41 N N 1.401 119.971 118.700 -0.216 0.000 2.221 41 N HA -0.092 4.647 4.740 -0.001 0.000 0.239 41 N C 0.337 175.764 175.510 -0.137 0.000 1.328 41 N CA 0.124 53.052 53.050 -0.202 0.000 0.878 41 N CB 0.597 38.951 38.487 -0.222 0.000 1.083 41 N HN -0.082 nan 8.380 nan 0.000 0.471 42 K N 1.514 121.846 120.400 -0.112 0.000 2.307 42 K HA -0.005 4.315 4.320 -0.001 0.000 0.240 42 K C -0.770 175.789 176.600 -0.067 0.000 1.214 42 K CA -0.351 55.891 56.287 -0.075 0.000 1.149 42 K CB -0.579 31.889 32.500 -0.053 0.000 1.668 42 K HN 0.449 nan 8.250 nan 0.000 0.314 43 D N 2.147 122.503 120.400 -0.073 0.000 3.806 43 D HA -0.266 4.374 4.640 -0.001 0.000 0.263 43 D C -0.348 175.917 176.300 -0.059 0.000 2.111 43 D CA 1.147 55.109 54.000 -0.064 0.000 1.045 43 D CB 0.062 40.832 40.800 -0.049 0.000 0.921 43 D HN 0.459 nan 8.370 nan 0.000 1.075 44 K N -1.146 119.224 120.400 -0.049 0.000 3.619 44 K HA -0.139 4.181 4.320 -0.001 0.000 0.275 44 K C -1.806 174.765 176.600 -0.049 0.000 0.993 44 K CA 0.886 57.147 56.287 -0.042 0.000 0.787 44 K CB -1.055 31.424 32.500 -0.034 0.000 1.431 44 K HN 0.387 nan 8.250 nan 0.000 0.451 45 P HA -0.178 nan 4.420 nan 0.000 0.219 45 P C 0.608 177.880 177.300 -0.048 0.000 1.146 45 P CA 1.306 64.368 63.100 -0.063 0.000 0.808 45 P CB 0.267 31.925 31.700 -0.069 0.000 0.779 46 E N -0.147 120.031 120.200 -0.037 0.000 2.478 46 E HA -0.071 4.279 4.350 -0.001 0.000 0.198 46 E C 1.103 177.689 176.600 -0.024 0.000 1.046 46 E CA 0.747 57.130 56.400 -0.028 0.000 0.870 46 E CB -0.443 29.244 29.700 -0.022 0.000 0.818 46 E HN 0.388 nan 8.360 nan 0.000 0.527 47 D N -0.146 120.238 120.400 -0.026 0.000 2.474 47 D HA 0.139 4.778 4.640 -0.001 0.000 0.213 47 D C 0.178 176.465 176.300 -0.021 0.000 1.120 47 D CA 0.009 53.997 54.000 -0.020 0.000 0.836 47 D CB 0.319 41.108 40.800 -0.018 0.000 1.019 47 D HN 0.094 nan 8.370 nan 0.000 0.507 48 A N 1.380 124.180 122.820 -0.034 0.000 2.524 48 A HA 0.296 4.615 4.320 -0.001 0.000 0.250 48 A C 0.356 177.926 177.584 -0.022 0.000 1.078 48 A CA 0.156 52.170 52.037 -0.039 0.000 0.761 48 A CB 0.346 19.305 19.000 -0.068 0.000 1.012 48 A HN -0.025 nan 8.150 nan 0.000 0.500 49 V N 3.876 123.786 119.914 -0.006 0.000 2.547 49 V HA 0.299 4.418 4.120 -0.001 0.000 0.299 49 V C 0.000 176.109 176.094 0.025 0.000 1.040 49 V CA -0.667 61.640 62.300 0.012 0.000 0.913 49 V CB 1.547 33.385 31.823 0.024 0.000 0.992 49 V HN 0.830 nan 8.190 nan 0.000 0.449 50 L N 3.876 125.116 121.223 0.029 0.000 2.342 50 L HA 0.401 4.740 4.340 -0.001 0.000 0.285 50 L C 0.124 177.040 176.870 0.077 0.000 1.095 50 L CA 0.407 55.274 54.840 0.046 0.000 0.843 50 L CB 0.321 42.402 42.059 0.036 0.000 1.201 50 L HN 0.619 nan 8.230 nan 0.000 0.445 51 D N 4.208 124.687 120.400 0.131 0.000 2.522 51 D HA 0.062 4.701 4.640 -0.001 0.000 0.218 51 D C 1.187 177.575 176.300 0.145 0.000 1.149 51 D CA 0.010 54.103 54.000 0.154 0.000 0.981 51 D CB 0.866 41.825 40.800 0.265 0.000 1.041 51 D HN 0.463 nan 8.370 nan 0.000 0.518 52 V N 3.233 123.201 119.914 0.089 0.000 2.332 52 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 52 V C 2.348 178.475 176.094 0.055 0.000 1.055 52 V CA 1.509 63.852 62.300 0.073 0.000 1.038 52 V CB -0.162 31.690 31.823 0.047 0.000 0.651 52 V HN 0.507 nan 8.190 nan 0.000 0.450 53 Q N 0.009 119.826 119.800 0.027 0.000 2.123 53 Q HA -0.052 4.287 4.340 -0.001 0.000 0.199 53 Q C 2.412 178.386 176.000 -0.042 0.000 0.966 53 Q CA 1.649 57.449 55.803 -0.005 0.000 0.845 53 Q CB -0.996 27.730 28.738 -0.019 0.000 0.907 53 Q HN 0.659 nan 8.270 nan 0.000 0.439 54 G N 1.223 109.984 108.800 -0.065 0.000 2.446 54 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 54 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 54 G C 1.587 176.374 174.900 -0.188 0.000 1.168 54 G CA 0.673 45.619 45.100 -0.257 0.000 0.771 54 G HN 0.310 nan 8.290 nan 0.000 0.551 55 I N 1.336 121.977 120.570 0.117 0.000 2.226 55 I HA -0.162 4.007 4.170 -0.001 0.000 0.245 55 I C 3.264 179.460 176.117 0.132 0.000 1.100 55 I CA 0.941 62.393 61.300 0.253 0.000 1.374 55 I CB -0.173 37.986 38.000 0.265 0.000 1.057 55 I HN 0.253 nan 8.210 nan 0.000 0.413 56 A N 0.060 122.923 122.820 0.072 0.000 1.969 56 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 56 A C 2.354 179.956 177.584 0.029 0.000 1.169 56 A CA 2.256 54.325 52.037 0.053 0.000 0.635 56 A CB -0.859 18.160 19.000 0.031 0.000 0.810 56 A HN 0.372 nan 8.150 nan 0.000 0.445 57 T N -0.739 113.804 114.554 -0.019 0.000 2.851 57 T HA -0.037 4.312 4.350 -0.001 0.000 0.262 57 T C 1.857 176.537 174.700 -0.034 0.000 1.043 57 T CA 1.460 63.533 62.100 -0.046 0.000 1.140 57 T CB -0.202 68.602 68.868 -0.106 0.000 0.872 57 T HN 0.158 nan 8.240 nan 0.000 0.446 58 V N 1.697 121.582 119.914 -0.049 0.000 2.488 58 V HA -0.127 3.992 4.120 -0.001 0.000 0.246 58 V C 2.737 178.899 176.094 0.113 0.000 1.046 58 V CA 1.627 63.931 62.300 0.007 0.000 1.053 58 V CB -1.230 30.607 31.823 0.023 0.000 0.679 58 V HN 0.497 nan 8.190 nan 0.000 0.458 59 T N 1.432 116.082 114.554 0.159 0.000 2.624 59 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 59 T C 0.122 174.961 174.700 0.232 0.000 1.041 59 T CA 2.312 64.553 62.100 0.235 0.000 1.159 59 T CB -1.523 67.497 68.868 0.253 0.000 0.863 59 T HN 0.504 nan 8.240 nan 0.000 0.434 60 P HA -0.013 nan 4.420 nan 0.000 0.218 60 P C 1.374 178.752 177.300 0.130 0.000 1.149 60 P CA 1.406 64.585 63.100 0.132 0.000 0.817 60 P CB -0.177 31.572 31.700 0.081 0.000 0.785 61 A N -0.194 122.692 122.820 0.109 0.000 1.969 61 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 61 A C 2.328 179.991 177.584 0.131 0.000 1.169 61 A CA 1.071 53.164 52.037 0.094 0.000 0.635 61 A CB -1.405 17.629 19.000 0.057 0.000 0.810 61 A HN 0.132 nan 8.150 nan 0.000 0.445 62 I N -0.681 119.995 120.570 0.177 0.000 2.286 62 I HA -0.164 4.005 4.170 -0.001 0.000 0.245 62 I C 2.281 178.604 176.117 0.344 0.000 1.104 62 I CA 0.763 62.191 61.300 0.213 0.000 1.397 62 I CB -0.258 37.838 38.000 0.160 0.000 1.072 62 I HN 0.126 nan 8.210 nan 0.000 0.417 63 V N 0.736 120.903 119.914 0.422 0.000 2.332 63 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 63 V C 2.493 178.714 176.094 0.211 0.000 1.055 63 V CA 2.166 64.688 62.300 0.370 0.000 1.038 63 V CB -0.671 31.283 31.823 0.218 0.000 0.651 63 V HN 0.456 nan 8.190 nan 0.000 0.450 64 Q N 0.641 120.536 119.800 0.159 0.000 2.046 64 Q HA -0.092 4.247 4.340 -0.001 0.000 0.200 64 Q C 2.121 178.187 176.000 0.110 0.000 0.975 64 Q CA 2.245 58.113 55.803 0.108 0.000 0.836 64 Q CB -0.646 28.142 28.738 0.083 0.000 0.896 64 Q HN 0.557 nan 8.270 nan 0.000 0.428 65 A N -0.542 122.352 122.820 0.124 0.000 1.902 65 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 65 A C 2.446 180.108 177.584 0.130 0.000 1.181 65 A CA 1.496 53.599 52.037 0.110 0.000 0.623 65 A CB -1.121 17.940 19.000 0.102 0.000 0.818 65 A HN 0.594 nan 8.150 nan 0.000 0.443 66 c N -1.156 117.556 118.600 0.187 0.000 2.440 66 c HA -0.051 4.518 4.570 -0.001 0.000 0.278 66 c C 3.022 177.199 174.090 0.146 0.000 1.295 66 c CA 1.505 57.959 56.329 0.208 0.000 1.738 66 c CB -1.384 41.336 42.510 0.350 0.000 1.987 66 c HN 0.651 nan 8.230 nan 0.000 0.492 67 T N 0.465 115.094 114.554 0.124 0.000 2.788 67 T HA -0.167 4.182 4.350 -0.001 0.000 0.268 67 T C 1.702 176.440 174.700 0.063 0.000 1.044 67 T CA 1.265 63.412 62.100 0.078 0.000 1.139 67 T CB -0.256 68.650 68.868 0.063 0.000 0.867 67 T HN 0.552 nan 8.240 nan 0.000 0.454 68 Q N 0.610 120.450 119.800 0.068 0.000 2.444 68 Q HA 0.116 4.456 4.340 -0.001 0.000 0.206 68 Q C 0.141 176.173 176.000 0.054 0.000 0.948 68 Q CA 0.628 56.463 55.803 0.053 0.000 0.946 68 Q CB 0.258 29.026 28.738 0.051 0.000 1.027 68 Q HN 0.416 nan 8.270 nan 0.000 0.513 69 D N -0.211 120.229 120.400 0.068 0.000 3.118 69 D HA 0.088 4.727 4.640 -0.001 0.000 0.259 69 D C 0.538 176.885 176.300 0.079 0.000 1.292 69 D CA -0.070 53.969 54.000 0.066 0.000 0.784 69 D CB 0.301 41.142 40.800 0.067 0.000 1.413 69 D HN -0.298 nan 8.370 nan 0.000 0.583 70 K N 0.225 120.665 120.400 0.067 0.000 2.113 70 K HA -0.159 4.161 4.320 -0.001 0.000 0.208 70 K C 1.269 177.911 176.600 0.071 0.000 1.047 70 K CA 1.179 57.507 56.287 0.067 0.000 0.928 70 K CB 0.057 32.580 32.500 0.040 0.000 0.716 70 K HN 0.550 nan 8.250 nan 0.000 0.446 71 Q N 0.018 119.854 119.800 0.061 0.000 2.403 71 Q HA 0.168 4.507 4.340 -0.001 0.000 0.203 71 Q C 0.426 176.472 176.000 0.077 0.000 0.932 71 Q CA -0.240 55.599 55.803 0.061 0.000 0.945 71 Q CB 0.379 29.143 28.738 0.044 0.000 1.045 71 Q HN 0.198 nan 8.270 nan 0.000 0.511 72 A N 1.676 124.550 122.820 0.091 0.000 2.346 72 A HA 0.123 4.442 4.320 -0.001 0.000 0.252 72 A C -0.043 177.619 177.584 0.130 0.000 1.089 72 A CA -0.395 51.700 52.037 0.095 0.000 0.797 72 A CB 0.140 19.194 19.000 0.091 0.000 1.047 72 A HN 0.283 nan 8.150 nan 0.000 0.494 73 N N 0.048 118.819 118.700 0.117 0.000 2.442 73 N HA 0.152 4.891 4.740 -0.001 0.000 0.265 73 N C 0.440 176.061 175.510 0.186 0.000 1.138 73 N CA -0.218 52.921 53.050 0.149 0.000 0.956 73 N CB 0.072 38.616 38.487 0.094 0.000 1.067 73 N HN 0.549 nan 8.380 nan 0.000 0.474 74 F N 5.061 125.072 119.950 0.102 0.000 2.065 74 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 74 F C 2.140 177.927 175.800 -0.021 0.000 1.112 74 F CA 2.145 60.181 58.000 0.061 0.000 1.212 74 F CB -0.295 38.809 39.000 0.173 0.000 0.975 74 F HN 0.740 nan 8.300 nan 0.000 0.476 75 K N -0.293 119.974 120.400 -0.221 0.000 2.103 75 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 75 K C 1.643 178.081 176.600 -0.271 0.000 1.048 75 K CA 2.022 58.073 56.287 -0.394 0.000 0.930 75 K CB -0.658 31.724 32.500 -0.198 0.000 0.716 75 K HN 0.220 nan 8.250 nan 0.000 0.444 76 D N 0.916 121.237 120.400 -0.131 0.000 2.144 76 D HA -0.090 4.549 4.640 -0.001 0.000 0.200 76 D C 1.772 178.021 176.300 -0.085 0.000 0.978 76 D CA 0.845 54.795 54.000 -0.083 0.000 0.833 76 D CB 0.039 40.825 40.800 -0.024 0.000 0.961 76 D HN 0.182 nan 8.370 nan 0.000 0.470 77 K N 0.690 121.037 120.400 -0.087 0.000 2.057 77 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 77 K C 2.214 178.753 176.600 -0.102 0.000 1.050 77 K CA 0.262 56.517 56.287 -0.054 0.000 0.935 77 K CB -0.517 31.991 32.500 0.013 0.000 0.715 77 K HN 0.076 nan 8.250 nan 0.000 0.439 78 V N 1.738 121.494 119.914 -0.264 0.000 2.295 78 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 78 V C 2.561 178.598 176.094 -0.095 0.000 1.049 78 V CA 1.895 64.042 62.300 -0.255 0.000 1.024 78 V CB -0.397 31.100 31.823 -0.543 0.000 0.648 78 V HN 0.378 nan 8.190 nan 0.000 0.447 79 K N 0.125 120.444 120.400 -0.134 0.000 2.097 79 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 79 K C 2.128 178.741 176.600 0.021 0.000 1.049 79 K CA 1.604 57.851 56.287 -0.067 0.000 0.933 79 K CB -0.542 31.900 32.500 -0.097 0.000 0.717 79 K HN 0.476 nan 8.250 nan 0.000 0.442 80 G N 1.148 109.950 108.800 0.003 0.000 2.414 80 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.215 80 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.215 80 G C 1.265 176.198 174.900 0.054 0.000 1.188 80 G CA 0.527 45.643 45.100 0.026 0.000 0.783 80 G HN 0.287 nan 8.290 nan 0.000 0.537 81 E N -0.152 120.084 120.200 0.060 0.000 2.072 81 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 81 E C 2.076 178.734 176.600 0.097 0.000 0.985 81 E CA 0.513 56.953 56.400 0.067 0.000 0.801 81 E CB -0.435 29.306 29.700 0.068 0.000 0.750 81 E HN 0.646 nan 8.360 nan 0.000 0.452 82 W N 2.355 123.626 121.300 -0.049 0.000 2.358 82 W HA -0.185 4.475 4.660 -0.001 0.000 0.303 82 W C 1.071 177.569 176.519 -0.035 0.000 1.208 82 W CA 1.585 58.904 57.345 -0.043 0.000 1.274 82 W CB -0.074 29.348 29.460 -0.063 0.000 1.138 82 W HN 0.043 nan 8.180 nan 0.000 0.515 83 D N 0.175 120.716 120.400 0.233 0.000 2.117 83 D HA -0.209 4.430 4.640 -0.001 0.000 0.197 83 D C 2.166 178.492 176.300 0.044 0.000 0.987 83 D CA 2.302 56.383 54.000 0.135 0.000 0.829 83 D CB -0.327 40.529 40.800 0.094 0.000 0.961 83 D HN 0.389 nan 8.370 nan 0.000 0.460 84 K N 0.419 120.833 120.400 0.023 0.000 2.217 84 K HA -0.041 4.279 4.320 -0.001 0.000 0.202 84 K C 1.794 178.371 176.600 -0.038 0.000 1.051 84 K CA 0.667 56.952 56.287 -0.004 0.000 0.952 84 K CB 0.024 32.525 32.500 0.002 0.000 0.736 84 K HN 0.035 nan 8.250 nan 0.000 0.453 85 I N 1.773 122.298 120.570 -0.076 0.000 2.233 85 I HA -0.095 4.074 4.170 -0.001 0.000 0.243 85 I C 1.689 177.715 176.117 -0.152 0.000 1.093 85 I CA 1.046 62.267 61.300 -0.131 0.000 1.380 85 I CB -0.760 37.113 38.000 -0.212 0.000 1.067 85 I HN 0.139 nan 8.210 nan 0.000 0.413 86 K N 2.192 122.485 120.400 -0.178 0.000 2.790 86 K HA 0.142 4.461 4.320 -0.001 0.000 0.229 86 K C -0.052 176.521 176.600 -0.046 0.000 1.040 86 K CA 0.230 56.436 56.287 -0.134 0.000 1.211 86 K CB -0.164 32.255 32.500 -0.136 0.000 1.002 86 K HN 0.376 nan 8.250 nan 0.000 0.479 87 K N 0.000 120.376 120.400 -0.040 0.000 2.780 87 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 87 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 87 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543