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_B 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 0.000 175.538 175.510 0.046 0.000 1.280 9 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 9 N CB 0.000 38.417 38.487 -0.117 0.000 1.341 10 K N 1.554 121.979 120.400 0.043 0.000 2.404 10 K HA 0.172 4.500 4.320 0.014 0.000 0.194 10 K C 0.074 176.744 176.600 0.118 0.000 1.023 10 K CA 0.171 56.498 56.287 0.067 0.000 1.094 10 K CB 0.344 32.864 32.500 0.034 0.000 0.841 10 K HN 0.447 nan 8.250 nan 0.000 0.523 11 K N 2.082 122.588 120.400 0.176 0.000 2.326 11 K HA 0.137 4.465 4.320 0.014 0.000 0.275 11 K C -2.499 174.281 176.600 0.299 0.000 1.018 11 K CA -1.644 54.783 56.287 0.234 0.000 0.962 11 K CB 0.009 32.671 32.500 0.270 0.000 0.953 11 K HN -0.156 nan 8.250 nan 0.000 0.475 12 P HA -0.058 nan 4.420 nan 0.000 0.268 12 P C 0.893 178.165 177.300 -0.046 0.000 1.205 12 P CA -0.145 62.999 63.100 0.074 0.000 0.771 12 P CB 0.609 32.348 31.700 0.064 0.000 0.858 13 V N 2.509 122.224 119.914 -0.333 0.000 2.324 13 V HA -0.287 3.841 4.120 0.014 0.000 0.250 13 V C 1.711 177.610 176.094 -0.325 0.000 1.060 13 V CA 2.019 63.796 62.300 -0.872 0.000 1.042 13 V CB -0.986 30.475 31.823 -0.603 0.000 0.650 13 V HN 0.596 nan 8.190 nan 0.000 0.450 14 N N -0.141 118.502 118.700 -0.095 0.000 2.519 14 N HA -0.083 4.665 4.740 0.014 0.000 0.186 14 N C 1.749 177.302 175.510 0.072 0.000 1.062 14 N CA 1.216 54.264 53.050 -0.002 0.000 0.910 14 N CB -0.107 38.376 38.487 -0.007 0.000 0.958 14 N HN 0.416 nan 8.380 nan 0.000 0.445 15 S N -0.852 114.918 115.700 0.116 0.000 2.524 15 S HA 0.097 4.575 4.470 0.014 0.000 0.215 15 S C -0.014 174.778 174.600 0.322 0.000 0.986 15 S CA -0.532 57.779 58.200 0.185 0.000 0.911 15 S CB 0.323 63.620 63.200 0.163 0.000 0.805 15 S HN 0.303 nan 8.310 nan 0.000 0.501 16 W N 3.777 125.145 121.300 0.112 0.000 2.209 16 W HA 0.260 4.925 4.660 0.009 0.000 0.344 16 W C 1.131 177.735 176.519 0.143 0.000 1.285 16 W CA -0.688 56.720 57.345 0.104 0.000 1.267 16 W CB -0.304 29.210 29.460 0.090 0.000 1.167 16 W HN 0.050 nan 8.180 nan 0.000 0.574 17 T N -1.508 113.227 114.554 0.302 0.000 2.938 17 T HA 0.261 4.619 4.350 0.014 0.000 0.285 17 T C 0.817 175.656 174.700 0.232 0.000 1.028 17 T CA -0.816 61.420 62.100 0.227 0.000 1.005 17 T CB 1.167 70.108 68.868 0.120 0.000 1.157 17 T HN 0.452 nan 8.240 nan 0.000 0.550 18 c N 0.115 118.852 118.600 0.229 0.000 2.411 18 c HA -0.038 4.540 4.570 0.014 0.000 0.279 18 c C 2.724 176.893 174.090 0.132 0.000 1.288 18 c CA 1.167 57.650 56.329 0.258 0.000 1.764 18 c CB -1.404 41.244 42.510 0.230 0.000 1.974 18 c HN 1.094 nan 8.230 nan 0.000 0.498 19 E N 0.651 120.877 120.200 0.044 0.000 2.110 19 E HA -0.208 4.150 4.350 0.014 0.000 0.193 19 E C 1.492 177.997 176.600 -0.158 0.000 0.988 19 E CA 1.301 57.676 56.400 -0.041 0.000 0.804 19 E CB -0.057 29.622 29.700 -0.036 0.000 0.745 19 E HN 0.610 nan 8.360 nan 0.000 0.458 20 D N -0.066 120.194 120.400 -0.234 0.000 2.117 20 D HA -0.156 4.492 4.640 0.014 0.000 0.198 20 D C 1.691 177.562 176.300 -0.716 0.000 0.982 20 D CA 0.716 54.380 54.000 -0.560 0.000 0.828 20 D CB -0.341 39.950 40.800 -0.849 0.000 0.967 20 D HN 0.223 nan 8.370 nan 0.000 0.464 21 F N 1.709 121.271 119.950 -0.647 0.000 2.186 21 F HA -0.043 4.493 4.527 0.014 0.000 0.299 21 F C 2.036 177.655 175.800 -0.302 0.000 1.090 21 F CA 0.830 58.482 58.000 -0.580 0.000 1.307 21 F CB -0.383 38.283 39.000 -0.556 0.000 1.019 21 F HN -0.159 nan 8.300 nan 0.000 0.489 22 L N -0.019 121.000 121.223 -0.340 0.000 2.456 22 L HA -0.104 4.244 4.340 0.014 0.000 0.224 22 L C 2.457 179.130 176.870 -0.330 0.000 1.148 22 L CA 0.784 55.413 54.840 -0.352 0.000 0.825 22 L CB -1.006 40.968 42.059 -0.143 0.000 0.937 22 L HN 0.270 nan 8.230 nan 0.000 0.450 23 A N -0.672 121.940 122.820 -0.347 0.000 2.132 23 A HA 0.128 4.456 4.320 0.014 0.000 0.213 23 A C 1.049 178.462 177.584 -0.285 0.000 1.154 23 A CA 0.003 51.867 52.037 -0.288 0.000 0.753 23 A CB -0.070 18.750 19.000 -0.299 0.000 0.826 23 A HN 0.095 nan 8.150 nan 0.000 0.469 24 V N 1.699 121.399 119.914 -0.358 0.000 2.637 24 V HA 0.069 4.197 4.120 0.014 0.000 0.296 24 V C 0.235 176.227 176.094 -0.170 0.000 1.046 24 V CA -0.428 61.731 62.300 -0.236 0.000 1.066 24 V CB 0.840 32.554 31.823 -0.182 0.000 0.968 24 V HN 0.560 nan 8.190 nan 0.000 0.483 25 D N 2.750 123.117 120.400 -0.056 0.000 2.449 25 D HA -0.044 4.604 4.640 0.014 0.000 0.236 25 D C 1.289 177.598 176.300 0.015 0.000 1.149 25 D CA 0.376 54.373 54.000 -0.004 0.000 0.878 25 D CB 0.685 41.532 40.800 0.080 0.000 1.198 25 D HN 0.749 nan 8.370 nan 0.000 0.446 26 E N 1.389 121.579 120.200 -0.017 0.000 2.147 26 E HA -0.288 4.070 4.350 0.014 0.000 0.199 26 E C 1.565 178.171 176.600 0.011 0.000 1.005 26 E CA 1.528 57.917 56.400 -0.019 0.000 0.810 26 E CB -0.021 29.668 29.700 -0.019 0.000 0.736 26 E HN 0.569 nan 8.360 nan 0.000 0.460 27 S N -0.858 114.859 115.700 0.028 0.000 2.447 27 S HA -0.107 4.371 4.470 0.014 0.000 0.233 27 S C 1.364 175.804 174.600 -0.267 0.000 1.006 27 S CA 0.685 58.835 58.200 -0.084 0.000 0.957 27 S CB -0.225 62.933 63.200 -0.069 0.000 0.773 27 S HN 0.295 nan 8.310 nan 0.000 0.507 28 F N 1.395 121.362 119.950 0.028 0.000 2.678 28 F HA 0.419 4.953 4.527 0.012 0.000 0.305 28 F C 2.295 178.168 175.800 0.121 0.000 1.090 28 F CA -0.687 57.351 58.000 0.063 0.000 1.272 28 F CB -0.036 38.990 39.000 0.044 0.000 1.060 28 F HN 0.132 nan 8.300 nan 0.000 0.576 29 Q N 1.126 121.052 119.800 0.210 0.000 2.084 29 Q HA -0.145 4.203 4.340 0.014 0.000 0.202 29 Q C -0.511 175.753 176.000 0.440 0.000 0.978 29 Q CA 1.642 57.642 55.803 0.327 0.000 0.844 29 Q CB -1.224 27.592 28.738 0.129 0.000 0.898 29 Q HN 0.271 nan 8.270 nan 0.000 0.426 30 P HA -0.102 nan 4.420 nan 0.000 0.220 30 P C 0.892 178.330 177.300 0.230 0.000 1.148 30 P CA 1.311 64.554 63.100 0.238 0.000 0.803 30 P CB 0.003 31.788 31.700 0.140 0.000 0.782 31 T N 0.032 114.719 114.554 0.220 0.000 2.857 31 T HA -0.008 4.351 4.350 0.014 0.000 0.266 31 T C 2.052 176.932 174.700 0.299 0.000 1.048 31 T CA 1.479 63.721 62.100 0.238 0.000 1.139 31 T CB -0.614 68.415 68.868 0.268 0.000 0.874 31 T HN 0.074 nan 8.240 nan 0.000 0.455 32 A N 0.910 123.947 122.820 0.362 0.000 1.930 32 A HA -0.003 4.325 4.320 0.014 0.000 0.217 32 A C 2.541 180.374 177.584 0.416 0.000 1.175 32 A CA 1.062 53.327 52.037 0.379 0.000 0.627 32 A CB -0.894 18.452 19.000 0.577 0.000 0.815 32 A HN 0.346 nan 8.150 nan 0.000 0.443 33 V N -0.146 120.012 119.914 0.408 0.000 2.358 33 V HA -0.166 3.962 4.120 0.014 0.000 0.246 33 V C 2.797 178.962 176.094 0.119 0.000 1.047 33 V CA 1.998 64.442 62.300 0.240 0.000 1.035 33 V CB -1.303 30.650 31.823 0.217 0.000 0.658 33 V HN 0.603 nan 8.190 nan 0.000 0.452 34 G N -1.360 107.533 108.800 0.154 0.000 2.408 34 G HA2 -0.280 3.688 3.960 0.014 0.000 0.217 34 G HA3 -0.280 3.688 3.960 0.014 0.000 0.217 34 G C 1.572 176.519 174.900 0.078 0.000 1.150 34 G CA 0.753 45.901 45.100 0.079 0.000 0.776 34 G HN 0.477 nan 8.290 nan 0.000 0.542 35 F N 2.202 122.153 119.950 0.001 0.000 2.134 35 F HA 0.069 4.603 4.527 0.011 0.000 0.299 35 F C 2.824 178.570 175.800 -0.089 0.000 1.097 35 F CA 1.386 59.366 58.000 -0.033 0.000 1.264 35 F CB -0.059 38.931 39.000 -0.016 0.000 1.001 35 F HN 0.221 nan 8.300 nan 0.000 0.479 36 A N 0.009 122.924 122.820 0.159 0.000 1.908 36 A HA -0.221 4.107 4.320 0.014 0.000 0.218 36 A C 2.109 179.591 177.584 -0.172 0.000 1.181 36 A CA 1.981 54.003 52.037 -0.025 0.000 0.627 36 A CB -0.855 18.077 19.000 -0.114 0.000 0.818 36 A HN 0.551 nan 8.150 nan 0.000 0.445 37 E N -0.396 119.686 120.200 -0.197 0.000 2.072 37 E HA -0.090 4.268 4.350 0.014 0.000 0.191 37 E C 2.335 178.784 176.600 -0.253 0.000 0.985 37 E CA 0.848 57.081 56.400 -0.279 0.000 0.801 37 E CB -0.282 29.204 29.700 -0.356 0.000 0.750 37 E HN 0.620 nan 8.360 nan 0.000 0.452 38 A N 1.079 123.754 122.820 -0.241 0.000 1.933 38 A HA -0.172 4.156 4.320 0.014 0.000 0.218 38 A C 2.047 179.471 177.584 -0.268 0.000 1.175 38 A CA 1.077 52.961 52.037 -0.255 0.000 0.628 38 A CB -0.427 18.391 19.000 -0.303 0.000 0.814 38 A HN 0.106 nan 8.150 nan 0.000 0.444 39 L N 0.148 121.190 121.223 -0.300 0.000 2.353 39 L HA -0.137 4.211 4.340 0.014 0.000 0.220 39 L C 1.574 178.338 176.870 -0.177 0.000 1.133 39 L CA 1.601 56.293 54.840 -0.246 0.000 0.798 39 L CB -1.004 40.927 42.059 -0.213 0.000 0.922 39 L HN 0.473 nan 8.230 nan 0.000 0.445 40 N N -0.937 117.655 118.700 -0.180 0.000 2.336 40 N HA 0.027 4.775 4.740 0.014 0.000 0.189 40 N C 0.617 176.043 175.510 -0.140 0.000 1.113 40 N CA -0.021 52.936 53.050 -0.154 0.000 0.858 40 N CB 0.142 38.523 38.487 -0.176 0.000 0.970 40 N HN 0.326 nan 8.380 nan 0.000 0.471 41 N N 0.819 119.431 118.700 -0.146 0.000 2.282 41 N HA 0.018 4.766 4.740 0.014 0.000 0.240 41 N C 0.792 176.238 175.510 -0.106 0.000 1.182 41 N CA 0.077 53.054 53.050 -0.123 0.000 0.874 41 N CB 0.646 39.055 38.487 -0.130 0.000 1.126 41 N HN 0.402 nan 8.380 nan 0.000 0.516 42 K N 0.336 120.671 120.400 -0.108 0.000 2.147 42 K HA -0.077 4.251 4.320 0.014 0.000 0.205 42 K C 0.572 177.130 176.600 -0.070 0.000 1.049 42 K CA 1.206 57.437 56.287 -0.093 0.000 0.936 42 K CB 0.095 32.539 32.500 -0.093 0.000 0.722 42 K HN -0.083 nan 8.250 nan 0.000 0.446 43 D N 1.137 121.499 120.400 -0.063 0.000 2.183 43 D HA -0.032 4.616 4.640 0.014 0.000 0.203 43 D C 0.363 176.636 176.300 -0.045 0.000 0.969 43 D CA 1.068 55.038 54.000 -0.050 0.000 0.842 43 D CB 0.229 41.002 40.800 -0.046 0.000 0.957 43 D HN 0.232 nan 8.370 nan 0.000 0.484 44 K N 0.803 121.174 120.400 -0.049 0.000 2.920 44 K HA 0.147 4.476 4.320 0.014 0.000 0.175 44 K C -1.986 174.585 176.600 -0.049 0.000 1.099 44 K CA -1.085 55.176 56.287 -0.043 0.000 0.939 44 K CB 2.716 35.193 32.500 -0.038 0.000 1.148 44 K HN -0.105 nan 8.250 nan 0.000 0.613 45 P HA -0.254 nan 4.420 nan 0.000 0.215 45 P C 0.966 178.238 177.300 -0.047 0.000 1.153 45 P CA 1.428 64.494 63.100 -0.057 0.000 0.853 45 P CB 0.322 31.989 31.700 -0.055 0.000 0.788 46 E N 0.144 120.322 120.200 -0.036 0.000 2.463 46 E HA -0.171 4.188 4.350 0.014 0.000 0.201 46 E C 0.559 177.143 176.600 -0.028 0.000 1.045 46 E CA 1.013 57.396 56.400 -0.029 0.000 0.872 46 E CB -0.863 28.823 29.700 -0.023 0.000 0.797 46 E HN 0.275 nan 8.360 nan 0.000 0.538 47 D N 0.734 121.114 120.400 -0.033 0.000 2.398 47 D HA 0.201 4.849 4.640 0.014 0.000 0.210 47 D C 0.205 176.483 176.300 -0.037 0.000 1.094 47 D CA 0.257 54.239 54.000 -0.030 0.000 0.839 47 D CB 0.485 41.268 40.800 -0.030 0.000 0.963 47 D HN 0.246 nan 8.370 nan 0.000 0.506 48 A N 0.904 123.695 122.820 -0.049 0.000 2.488 48 A HA 0.330 4.658 4.320 0.014 0.000 0.249 48 A C 0.192 177.748 177.584 -0.046 0.000 1.083 48 A CA 0.077 52.076 52.037 -0.063 0.000 0.768 48 A CB 0.494 19.446 19.000 -0.081 0.000 1.017 48 A HN -0.022 nan 8.150 nan 0.000 0.496 49 V N 3.975 123.862 119.914 -0.045 0.000 2.448 49 V HA 0.358 4.487 4.120 0.014 0.000 0.295 49 V C -0.452 175.632 176.094 -0.017 0.000 1.025 49 V CA -0.537 61.753 62.300 -0.015 0.000 0.859 49 V CB 1.402 33.232 31.823 0.012 0.000 0.988 49 V HN 0.815 nan 8.190 nan 0.000 0.431 50 L N 4.530 125.754 121.223 0.002 0.000 2.265 50 L HA 0.615 4.963 4.340 0.014 0.000 0.289 50 L C -0.396 176.517 176.870 0.072 0.000 1.033 50 L CA 0.201 55.052 54.840 0.018 0.000 0.814 50 L CB 1.202 43.267 42.059 0.011 0.000 1.203 50 L HN 0.665 nan 8.230 nan 0.000 0.423 51 D N 3.812 124.297 120.400 0.142 0.000 2.473 51 D HA 0.147 4.795 4.640 0.014 0.000 0.226 51 D C 1.118 177.523 176.300 0.175 0.000 1.089 51 D CA -0.221 53.886 54.000 0.179 0.000 0.883 51 D CB 1.205 42.181 40.800 0.293 0.000 1.029 51 D HN 0.417 nan 8.370 nan 0.000 0.517 52 V N 2.399 122.377 119.914 0.108 0.000 2.407 52 V HA -0.203 3.925 4.120 0.014 0.000 0.248 52 V C 2.049 178.196 176.094 0.089 0.000 1.055 52 V CA 1.548 63.906 62.300 0.096 0.000 1.049 52 V CB -0.799 31.061 31.823 0.062 0.000 0.662 52 V HN 0.406 nan 8.190 nan 0.000 0.455 53 Q N 2.001 121.840 119.800 0.065 0.000 2.172 53 Q HA 0.083 4.431 4.340 0.014 0.000 0.200 53 Q C 2.108 178.121 176.000 0.022 0.000 0.964 53 Q CA 2.010 57.834 55.803 0.035 0.000 0.855 53 Q CB -0.963 27.783 28.738 0.013 0.000 0.918 53 Q HN 0.628 nan 8.270 nan 0.000 0.444 54 G N 0.793 109.615 108.800 0.037 0.000 2.404 54 G HA2 -0.171 3.797 3.960 0.014 0.000 0.215 54 G HA3 -0.171 3.797 3.960 0.014 0.000 0.215 54 G C 1.311 176.260 174.900 0.081 0.000 1.174 54 G CA 0.787 45.843 45.100 -0.073 0.000 0.780 54 G HN 0.361 nan 8.290 nan 0.000 0.537 55 I N 2.105 122.842 120.570 0.279 0.000 2.163 55 I HA -0.188 3.991 4.170 0.014 0.000 0.243 55 I C 3.284 179.501 176.117 0.167 0.000 1.085 55 I CA 1.260 62.732 61.300 0.287 0.000 1.347 55 I CB -1.355 36.776 38.000 0.219 0.000 1.044 55 I HN 0.265 nan 8.210 nan 0.000 0.408 56 A N 0.222 123.107 122.820 0.108 0.000 1.883 56 A HA -0.224 4.104 4.320 0.014 0.000 0.217 56 A C 2.450 180.068 177.584 0.057 0.000 1.186 56 A CA 2.625 54.706 52.037 0.073 0.000 0.624 56 A CB -1.095 17.933 19.000 0.045 0.000 0.822 56 A HN 0.431 nan 8.150 nan 0.000 0.444 57 T N -1.271 113.298 114.554 0.025 0.000 2.812 57 T HA -0.057 4.301 4.350 0.014 0.000 0.264 57 T C 1.811 176.518 174.700 0.013 0.000 1.042 57 T CA 1.337 63.435 62.100 -0.003 0.000 1.140 57 T CB -0.252 68.580 68.868 -0.059 0.000 0.870 57 T HN 0.168 nan 8.240 nan 0.000 0.445 58 V N 1.199 121.127 119.914 0.025 0.000 2.719 58 V HA -0.112 4.016 4.120 0.014 0.000 0.252 58 V C 2.447 178.622 176.094 0.134 0.000 1.065 58 V CA 1.731 64.068 62.300 0.061 0.000 1.086 58 V CB -0.832 31.044 31.823 0.089 0.000 0.700 58 V HN 0.520 nan 8.190 nan 0.000 0.467 59 T N 1.911 116.568 114.554 0.171 0.000 2.635 59 T HA -0.115 4.243 4.350 0.014 0.000 0.267 59 T C -0.135 174.709 174.700 0.240 0.000 1.040 59 T CA 2.191 64.434 62.100 0.239 0.000 1.156 59 T CB -1.355 67.666 68.868 0.256 0.000 0.863 59 T HN 0.567 nan 8.240 nan 0.000 0.430 60 P HA -0.010 nan 4.420 nan 0.000 0.219 60 P C 1.220 178.600 177.300 0.134 0.000 1.146 60 P CA 1.253 64.436 63.100 0.139 0.000 0.808 60 P CB -0.120 31.631 31.700 0.086 0.000 0.779 61 A N -0.147 122.744 122.820 0.117 0.000 1.968 61 A HA -0.062 4.266 4.320 0.014 0.000 0.217 61 A C 2.296 179.958 177.584 0.130 0.000 1.169 61 A CA 0.890 52.985 52.037 0.097 0.000 0.638 61 A CB -1.295 17.741 19.000 0.060 0.000 0.812 61 A HN 0.124 nan 8.150 nan 0.000 0.446 62 I N -0.622 120.052 120.570 0.173 0.000 2.353 62 I HA -0.157 4.021 4.170 0.014 0.000 0.248 62 I C 2.267 178.586 176.117 0.337 0.000 1.119 62 I CA 0.694 62.115 61.300 0.202 0.000 1.417 62 I CB -0.285 37.805 38.000 0.150 0.000 1.078 62 I HN 0.117 nan 8.210 nan 0.000 0.421 63 V N 0.672 120.831 119.914 0.408 0.000 2.287 63 V HA -0.345 3.783 4.120 0.014 0.000 0.248 63 V C 2.525 178.748 176.094 0.215 0.000 1.053 63 V CA 2.178 64.702 62.300 0.373 0.000 1.027 63 V CB -0.705 31.246 31.823 0.214 0.000 0.646 63 V HN 0.519 nan 8.190 nan 0.000 0.447 64 Q N -0.387 119.507 119.800 0.156 0.000 2.084 64 Q HA -0.193 4.155 4.340 0.014 0.000 0.202 64 Q C 2.254 178.319 176.000 0.108 0.000 0.978 64 Q CA 1.831 57.697 55.803 0.106 0.000 0.844 64 Q CB -0.249 28.536 28.738 0.079 0.000 0.898 64 Q HN 0.642 nan 8.270 nan 0.000 0.426 65 A N -0.072 122.822 122.820 0.123 0.000 1.933 65 A HA -0.188 4.140 4.320 0.014 0.000 0.218 65 A C 2.301 179.961 177.584 0.126 0.000 1.175 65 A CA 1.388 53.489 52.037 0.107 0.000 0.628 65 A CB -0.959 18.100 19.000 0.097 0.000 0.814 65 A HN 0.613 nan 8.150 nan 0.000 0.444 66 c N -1.210 117.500 118.600 0.183 0.000 2.440 66 c HA -0.054 4.524 4.570 0.014 0.000 0.278 66 c C 3.014 177.188 174.090 0.139 0.000 1.295 66 c CA 1.519 57.970 56.329 0.204 0.000 1.738 66 c CB -1.386 41.330 42.510 0.344 0.000 1.987 66 c HN 0.645 nan 8.230 nan 0.000 0.492 67 T N 0.700 115.323 114.554 0.116 0.000 2.788 67 T HA -0.199 4.159 4.350 0.014 0.000 0.268 67 T C 1.581 176.316 174.700 0.058 0.000 1.044 67 T CA 1.419 63.562 62.100 0.071 0.000 1.139 67 T CB -0.280 68.622 68.868 0.056 0.000 0.867 67 T HN 0.687 nan 8.240 nan 0.000 0.454 68 Q N 0.252 120.090 119.800 0.063 0.000 2.403 68 Q HA 0.094 4.442 4.340 0.014 0.000 0.203 68 Q C 0.199 176.231 176.000 0.052 0.000 0.932 68 Q CA 0.389 56.222 55.803 0.050 0.000 0.945 68 Q CB 0.440 29.207 28.738 0.048 0.000 1.045 68 Q HN 0.202 nan 8.270 nan 0.000 0.511 69 D N -0.282 120.158 120.400 0.065 0.000 3.220 69 D HA 0.112 4.760 4.640 0.014 0.000 0.309 69 D C 0.086 176.432 176.300 0.077 0.000 1.276 69 D CA -0.075 53.964 54.000 0.064 0.000 0.736 69 D CB 0.162 41.002 40.800 0.066 0.000 1.304 69 D HN -0.126 nan 8.370 nan 0.000 0.582 70 K N -0.314 120.126 120.400 0.065 0.000 2.218 70 K HA -0.159 4.169 4.320 0.014 0.000 0.205 70 K C 1.510 178.149 176.600 0.066 0.000 1.046 70 K CA 1.027 57.352 56.287 0.064 0.000 0.933 70 K CB 0.279 32.801 32.500 0.037 0.000 0.728 70 K HN 0.273 nan 8.250 nan 0.000 0.454 71 Q N -0.116 119.719 119.800 0.059 0.000 2.378 71 Q HA 0.096 4.444 4.340 0.014 0.000 0.205 71 Q C 0.672 176.716 176.000 0.075 0.000 0.954 71 Q CA 0.361 56.199 55.803 0.057 0.000 0.901 71 Q CB 0.026 28.791 28.738 0.043 0.000 0.981 71 Q HN 0.247 nan 8.270 nan 0.000 0.483 72 A N 1.948 124.820 122.820 0.087 0.000 2.406 72 A HA 0.102 4.430 4.320 0.014 0.000 0.243 72 A C 0.181 177.846 177.584 0.135 0.000 1.082 72 A CA -0.317 51.778 52.037 0.097 0.000 0.786 72 A CB -0.183 18.871 19.000 0.090 0.000 1.029 72 A HN 0.312 nan 8.150 nan 0.000 0.495 73 N N 0.445 119.217 118.700 0.120 0.000 2.452 73 N HA 0.104 4.852 4.740 0.014 0.000 0.266 73 N C 0.563 176.184 175.510 0.185 0.000 1.209 73 N CA -0.149 52.992 53.050 0.150 0.000 0.929 73 N CB 0.028 38.569 38.487 0.091 0.000 1.063 73 N HN 0.576 nan 8.380 nan 0.000 0.472 74 F N 4.881 124.900 119.950 0.115 0.000 2.065 74 F HA -0.196 4.340 4.527 0.016 0.000 0.298 74 F C 1.774 177.572 175.800 -0.004 0.000 1.112 74 F CA 1.721 59.773 58.000 0.088 0.000 1.212 74 F CB -0.056 39.081 39.000 0.228 0.000 0.975 74 F HN 0.538 nan 8.300 nan 0.000 0.476 75 K N 0.223 120.473 120.400 -0.250 0.000 2.103 75 K HA -0.184 4.144 4.320 0.014 0.000 0.207 75 K C 1.784 178.231 176.600 -0.255 0.000 1.048 75 K CA 1.609 57.666 56.287 -0.383 0.000 0.930 75 K CB -0.781 31.607 32.500 -0.188 0.000 0.716 75 K HN 0.365 nan 8.250 nan 0.000 0.444 76 D N 0.846 121.174 120.400 -0.121 0.000 2.144 76 D HA -0.118 4.530 4.640 0.014 0.000 0.199 76 D C 1.807 178.060 176.300 -0.078 0.000 0.984 76 D CA 0.963 54.919 54.000 -0.073 0.000 0.834 76 D CB 0.120 40.909 40.800 -0.017 0.000 0.955 76 D HN 0.031 nan 8.370 nan 0.000 0.465 77 K N 0.569 120.918 120.400 -0.085 0.000 2.155 77 K HA -0.010 4.318 4.320 0.014 0.000 0.203 77 K C 2.244 178.776 176.600 -0.113 0.000 1.052 77 K CA 0.144 56.399 56.287 -0.054 0.000 0.948 77 K CB -0.585 31.924 32.500 0.014 0.000 0.728 77 K HN 0.098 nan 8.250 nan 0.000 0.448 78 V N 1.845 121.587 119.914 -0.287 0.000 2.261 78 V HA -0.263 3.865 4.120 0.014 0.000 0.246 78 V C 2.596 178.632 176.094 -0.096 0.000 1.047 78 V CA 1.988 64.118 62.300 -0.283 0.000 1.015 78 V CB -0.406 31.091 31.823 -0.543 0.000 0.642 78 V HN 0.370 nan 8.190 nan 0.000 0.446 79 K N 0.159 120.487 120.400 -0.121 0.000 2.057 79 K HA -0.144 4.184 4.320 0.014 0.000 0.207 79 K C 2.153 178.776 176.600 0.039 0.000 1.049 79 K CA 1.729 57.991 56.287 -0.041 0.000 0.931 79 K CB -0.663 31.793 32.500 -0.072 0.000 0.714 79 K HN 0.467 nan 8.250 nan 0.000 0.440 80 G N 1.103 109.910 108.800 0.011 0.000 2.446 80 G HA2 -0.239 3.729 3.960 0.014 0.000 0.217 80 G HA3 -0.239 3.729 3.960 0.014 0.000 0.217 80 G C 1.277 176.210 174.900 0.054 0.000 1.168 80 G CA 0.685 45.804 45.100 0.031 0.000 0.771 80 G HN 0.318 nan 8.290 nan 0.000 0.551 81 E N -0.285 119.952 120.200 0.062 0.000 2.107 81 E HA -0.081 4.277 4.350 0.014 0.000 0.191 81 E C 2.055 178.709 176.600 0.091 0.000 0.982 81 E CA 0.316 56.755 56.400 0.066 0.000 0.809 81 E CB -0.375 29.365 29.700 0.067 0.000 0.756 81 E HN 0.673 nan 8.360 nan 0.000 0.459 82 W N 2.307 123.580 121.300 -0.045 0.000 2.388 82 W HA -0.159 4.504 4.660 0.005 0.000 0.294 82 W C 0.945 177.446 176.519 -0.030 0.000 1.212 82 W CA 1.308 58.630 57.345 -0.039 0.000 1.271 82 W CB 0.047 29.474 29.460 -0.054 0.000 1.126 82 W HN 0.036 nan 8.180 nan 0.000 0.535 83 D N 0.121 120.642 120.400 0.201 0.000 2.144 83 D HA -0.163 4.485 4.640 0.014 0.000 0.199 83 D C 1.969 178.281 176.300 0.020 0.000 0.984 83 D CA 1.466 55.532 54.000 0.111 0.000 0.834 83 D CB -0.245 40.605 40.800 0.082 0.000 0.955 83 D HN 0.253 nan 8.370 nan 0.000 0.465 84 K N 0.079 120.480 120.400 0.001 0.000 2.288 84 K HA 0.014 4.343 4.320 0.014 0.000 0.201 84 K C 2.147 178.703 176.600 -0.073 0.000 1.048 84 K CA 0.330 56.601 56.287 -0.026 0.000 0.956 84 K CB 0.326 32.818 32.500 -0.013 0.000 0.746 84 K HN 0.212 nan 8.250 nan 0.000 0.461 85 I N 0.833 121.318 120.570 -0.141 0.000 2.296 85 I HA -0.215 3.963 4.170 0.014 0.000 0.242 85 I C 2.484 178.471 176.117 -0.216 0.000 1.087 85 I CA 0.989 62.150 61.300 -0.231 0.000 1.393 85 I CB -0.072 37.664 38.000 -0.440 0.000 1.093 85 I HN 0.111 nan 8.210 nan 0.000 0.421 86 K N 1.489 121.756 120.400 -0.222 0.000 1.995 86 K HA -0.055 4.273 4.320 0.014 0.000 0.217 86 K C 0.860 177.427 176.600 -0.056 0.000 1.030 86 K CA 0.649 56.862 56.287 -0.124 0.000 0.971 86 K CB -0.029 32.447 32.500 -0.040 0.000 0.775 86 K HN -0.027 nan 8.250 nan 0.000 0.446 87 K N 0.000 120.391 120.400 -0.016 0.000 2.780 87 K HA 0.000 4.328 4.320 0.014 0.000 0.191 87 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 87 K CB 0.000 32.507 32.500 0.012 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543