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_E 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 0.000 175.507 175.510 -0.006 0.000 1.280 9 N CA 0.000 52.997 53.050 -0.088 0.000 0.885 9 N CB 0.000 38.362 38.487 -0.208 0.000 1.341 10 K N 0.510 120.927 120.400 0.028 0.000 2.537 10 K HA 0.243 4.562 4.320 -0.002 0.000 0.206 10 K C -0.587 176.086 176.600 0.120 0.000 1.041 10 K CA -0.048 56.283 56.287 0.072 0.000 1.090 10 K CB 0.316 32.841 32.500 0.041 0.000 0.833 10 K HN 0.425 nan 8.250 nan 0.000 0.493 11 K N 2.628 123.131 120.400 0.171 0.000 2.326 11 K HA 0.151 4.470 4.320 -0.002 0.000 0.275 11 K C -2.165 174.626 176.600 0.319 0.000 1.018 11 K CA -1.397 55.028 56.287 0.230 0.000 0.962 11 K CB 0.099 32.759 32.500 0.268 0.000 0.953 11 K HN -0.010 nan 8.250 nan 0.000 0.475 12 P HA -0.067 nan 4.420 nan 0.000 0.271 12 P C 0.831 178.149 177.300 0.031 0.000 1.218 12 P CA -0.170 62.991 63.100 0.102 0.000 0.780 12 P CB 1.014 32.759 31.700 0.075 0.000 0.901 13 V N 2.465 122.235 119.914 -0.240 0.000 2.490 13 V HA -0.235 3.884 4.120 -0.002 0.000 0.250 13 V C 1.788 177.714 176.094 -0.281 0.000 1.061 13 V CA 2.040 63.897 62.300 -0.738 0.000 1.064 13 V CB -1.181 30.230 31.823 -0.686 0.000 0.670 13 V HN 0.447 nan 8.190 nan 0.000 0.461 14 N N 0.151 118.810 118.700 -0.069 0.000 2.520 14 N HA -0.051 4.687 4.740 -0.002 0.000 0.185 14 N C 1.665 177.227 175.510 0.087 0.000 1.068 14 N CA 1.397 54.455 53.050 0.013 0.000 0.911 14 N CB -0.077 38.416 38.487 0.010 0.000 0.961 14 N HN 0.480 nan 8.380 nan 0.000 0.446 15 S N -0.941 114.844 115.700 0.142 0.000 2.524 15 S HA 0.106 4.575 4.470 -0.002 0.000 0.215 15 S C -0.193 174.606 174.600 0.332 0.000 0.986 15 S CA -0.526 57.796 58.200 0.202 0.000 0.911 15 S CB 0.276 63.580 63.200 0.173 0.000 0.805 15 S HN 0.309 nan 8.310 nan 0.000 0.501 16 W N 3.943 125.311 121.300 0.114 0.000 2.193 16 W HA 0.243 4.902 4.660 -0.002 0.000 0.338 16 W C 1.130 177.734 176.519 0.142 0.000 1.310 16 W CA -0.836 56.572 57.345 0.106 0.000 1.243 16 W CB -0.373 29.144 29.460 0.095 0.000 1.165 16 W HN 0.040 nan 8.180 nan 0.000 0.566 17 T N -0.920 113.810 114.554 0.294 0.000 2.912 17 T HA 0.213 4.561 4.350 -0.002 0.000 0.280 17 T C 0.970 175.822 174.700 0.252 0.000 0.989 17 T CA -0.825 61.413 62.100 0.231 0.000 0.995 17 T CB 1.173 70.118 68.868 0.128 0.000 1.077 17 T HN 0.489 nan 8.240 nan 0.000 0.531 18 c N 0.291 119.041 118.600 0.251 0.000 2.413 18 c HA -0.068 4.500 4.570 -0.002 0.000 0.277 18 c C 2.764 176.968 174.090 0.190 0.000 1.265 18 c CA 1.390 57.891 56.329 0.286 0.000 1.752 18 c CB -1.380 41.274 42.510 0.240 0.000 1.998 18 c HN 1.131 nan 8.230 nan 0.000 0.489 19 E N 0.594 120.854 120.200 0.100 0.000 2.085 19 E HA -0.241 4.107 4.350 -0.002 0.000 0.194 19 E C 1.486 178.054 176.600 -0.052 0.000 0.994 19 E CA 1.598 58.011 56.400 0.022 0.000 0.801 19 E CB -0.169 29.533 29.700 0.004 0.000 0.743 19 E HN 0.590 nan 8.360 nan 0.000 0.453 20 D N -0.020 120.328 120.400 -0.086 0.000 2.144 20 D HA -0.167 4.471 4.640 -0.002 0.000 0.199 20 D C 1.697 177.796 176.300 -0.335 0.000 0.984 20 D CA 0.804 54.626 54.000 -0.296 0.000 0.834 20 D CB -0.391 40.121 40.800 -0.480 0.000 0.955 20 D HN 0.246 nan 8.370 nan 0.000 0.465 21 F N 1.595 121.345 119.950 -0.332 0.000 2.146 21 F HA -0.061 4.465 4.527 -0.002 0.000 0.298 21 F C 2.052 177.736 175.800 -0.193 0.000 1.096 21 F CA 0.909 58.695 58.000 -0.356 0.000 1.275 21 F CB -0.400 38.318 39.000 -0.470 0.000 1.008 21 F HN -0.146 nan 8.300 nan 0.000 0.480 22 L N -0.061 121.031 121.223 -0.219 0.000 2.456 22 L HA -0.091 4.247 4.340 -0.002 0.000 0.224 22 L C 2.444 179.149 176.870 -0.276 0.000 1.148 22 L CA 0.748 55.411 54.840 -0.295 0.000 0.825 22 L CB -0.996 41.011 42.059 -0.088 0.000 0.937 22 L HN 0.278 nan 8.230 nan 0.000 0.450 23 A N -0.642 122.020 122.820 -0.264 0.000 2.072 23 A HA 0.105 4.423 4.320 -0.002 0.000 0.216 23 A C 1.077 178.522 177.584 -0.232 0.000 1.156 23 A CA 0.042 51.943 52.037 -0.226 0.000 0.701 23 A CB -0.054 18.810 19.000 -0.226 0.000 0.816 23 A HN 0.097 nan 8.150 nan 0.000 0.458 24 V N 1.753 121.497 119.914 -0.283 0.000 2.637 24 V HA 0.057 4.176 4.120 -0.002 0.000 0.296 24 V C 0.228 176.213 176.094 -0.181 0.000 1.046 24 V CA -0.461 61.727 62.300 -0.186 0.000 1.066 24 V CB 0.781 32.526 31.823 -0.129 0.000 0.968 24 V HN 0.544 nan 8.190 nan 0.000 0.483 25 D N 3.358 123.679 120.400 -0.131 0.000 2.506 25 D HA -0.040 4.598 4.640 -0.002 0.000 0.234 25 D C 1.091 177.250 176.300 -0.235 0.000 1.143 25 D CA 0.189 54.049 54.000 -0.233 0.000 0.871 25 D CB 0.832 41.387 40.800 -0.409 0.000 1.190 25 D HN 0.630 nan 8.370 nan 0.000 0.459 26 E N 0.962 121.031 120.200 -0.219 0.000 2.068 26 E HA -0.266 4.082 4.350 -0.002 0.000 0.207 26 E C 2.033 178.560 176.600 -0.122 0.000 1.032 26 E CA 2.101 58.406 56.400 -0.159 0.000 0.839 26 E CB -0.463 29.159 29.700 -0.130 0.000 0.758 26 E HN 0.579 nan 8.360 nan 0.000 0.457 27 S N -0.552 115.022 115.700 -0.209 0.000 2.465 27 S HA -0.122 4.347 4.470 -0.002 0.000 0.241 27 S C 1.768 176.425 174.600 0.095 0.000 1.000 27 S CA 0.917 59.038 58.200 -0.131 0.000 0.964 27 S CB -0.553 62.499 63.200 -0.247 0.000 0.763 27 S HN 0.309 nan 8.310 nan 0.000 0.512 28 F N 1.097 121.050 119.950 0.005 0.000 2.746 28 F HA 0.205 4.731 4.527 -0.002 0.000 0.297 28 F C 2.656 178.509 175.800 0.088 0.000 1.113 28 F CA -0.492 57.529 58.000 0.035 0.000 1.367 28 F CB -0.066 38.946 39.000 0.019 0.000 1.111 28 F HN 0.203 nan 8.300 nan 0.000 0.590 29 Q N 1.344 121.286 119.800 0.236 0.000 2.096 29 Q HA -0.172 4.166 4.340 -0.002 0.000 0.204 29 Q C -0.603 175.644 176.000 0.412 0.000 0.982 29 Q CA 1.648 57.635 55.803 0.307 0.000 0.850 29 Q CB -1.314 27.465 28.738 0.069 0.000 0.901 29 Q HN 0.307 nan 8.270 nan 0.000 0.422 30 P HA -0.137 nan 4.420 nan 0.000 0.217 30 P C 0.978 178.387 177.300 0.181 0.000 1.150 30 P CA 1.405 64.624 63.100 0.198 0.000 0.832 30 P CB -0.048 31.730 31.700 0.129 0.000 0.787 31 T N 0.436 115.106 114.554 0.193 0.000 2.708 31 T HA -0.088 4.260 4.350 -0.002 0.000 0.266 31 T C 2.128 176.940 174.700 0.187 0.000 1.037 31 T CA 1.798 63.989 62.100 0.151 0.000 1.146 31 T CB -0.864 68.063 68.868 0.098 0.000 0.865 31 T HN 0.091 nan 8.240 nan 0.000 0.435 32 A N 1.001 123.977 122.820 0.260 0.000 1.902 32 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 32 A C 2.597 180.398 177.584 0.361 0.000 1.181 32 A CA 1.447 53.667 52.037 0.304 0.000 0.623 32 A CB -1.068 18.227 19.000 0.491 0.000 0.818 32 A HN 0.353 nan 8.150 nan 0.000 0.443 33 V N -0.124 119.991 119.914 0.335 0.000 2.343 33 V HA -0.184 3.935 4.120 -0.002 0.000 0.247 33 V C 2.809 178.898 176.094 -0.010 0.000 1.051 33 V CA 2.009 64.374 62.300 0.109 0.000 1.036 33 V CB -1.435 30.424 31.823 0.060 0.000 0.654 33 V HN 0.619 nan 8.190 nan 0.000 0.451 34 G N -1.199 107.621 108.800 0.033 0.000 2.418 34 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 34 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 34 G C 1.594 176.502 174.900 0.013 0.000 1.158 34 G CA 0.916 46.004 45.100 -0.021 0.000 0.771 34 G HN 0.475 nan 8.290 nan 0.000 0.545 35 F N 2.175 122.087 119.950 -0.064 0.000 2.102 35 F HA 0.068 4.594 4.527 -0.001 0.000 0.298 35 F C 2.857 178.589 175.800 -0.112 0.000 1.105 35 F CA 1.531 59.484 58.000 -0.079 0.000 1.239 35 F CB -0.074 38.883 39.000 -0.072 0.000 0.991 35 F HN 0.225 nan 8.300 nan 0.000 0.474 36 A N -0.197 122.707 122.820 0.140 0.000 1.902 36 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 36 A C 2.005 179.497 177.584 -0.154 0.000 1.181 36 A CA 1.837 53.849 52.037 -0.043 0.000 0.623 36 A CB -0.920 17.958 19.000 -0.203 0.000 0.818 36 A HN 0.490 nan 8.150 nan 0.000 0.443 37 E N 0.571 120.672 120.200 -0.165 0.000 2.031 37 E HA -0.096 4.252 4.350 -0.002 0.000 0.193 37 E C 1.999 178.516 176.600 -0.138 0.000 0.994 37 E CA 1.956 58.261 56.400 -0.158 0.000 0.800 37 E CB -0.601 28.982 29.700 -0.195 0.000 0.752 37 E HN 0.432 nan 8.360 nan 0.000 0.447 38 A N 0.483 123.203 122.820 -0.168 0.000 1.902 38 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 38 A C 2.262 179.719 177.584 -0.212 0.000 1.181 38 A CA 1.518 53.447 52.037 -0.180 0.000 0.623 38 A CB -0.881 17.990 19.000 -0.214 0.000 0.818 38 A HN 0.402 nan 8.150 nan 0.000 0.443 39 L N 0.042 121.091 121.223 -0.290 0.000 2.127 39 L HA -0.112 4.227 4.340 -0.002 0.000 0.211 39 L C 1.159 177.935 176.870 -0.157 0.000 1.089 39 L CA 2.028 56.702 54.840 -0.278 0.000 0.757 39 L CB -0.345 41.531 42.059 -0.305 0.000 0.899 39 L HN 0.396 nan 8.230 nan 0.000 0.434 40 N N -1.196 117.427 118.700 -0.128 0.000 2.184 40 N HA -0.014 4.725 4.740 -0.002 0.000 0.206 40 N C 0.954 176.425 175.510 -0.066 0.000 1.151 40 N CA 0.229 53.226 53.050 -0.088 0.000 0.878 40 N CB 0.038 38.474 38.487 -0.085 0.000 1.014 40 N HN 0.329 nan 8.380 nan 0.000 0.512 41 N N 2.195 120.855 118.700 -0.067 0.000 2.430 41 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 41 N C -0.562 174.933 175.510 -0.026 0.000 1.032 41 N CA 0.666 53.694 53.050 -0.036 0.000 0.893 41 N CB -0.008 38.460 38.487 -0.031 0.000 0.957 41 N HN -0.123 nan 8.380 nan 0.000 0.442 42 K N 1.360 121.739 120.400 -0.035 0.000 5.307 42 K HA -0.204 4.114 4.320 -0.002 0.000 0.461 42 K C -0.899 175.689 176.600 -0.021 0.000 1.070 42 K CA 0.903 57.173 56.287 -0.028 0.000 1.173 42 K CB -1.110 31.375 32.500 -0.024 0.000 1.918 42 K HN 0.475 nan 8.250 nan 0.000 0.321 43 D N 0.530 120.917 120.400 -0.022 0.000 3.485 43 D HA 0.219 4.858 4.640 -0.002 0.000 0.358 43 D C -0.902 175.386 176.300 -0.020 0.000 1.487 43 D CA -0.660 53.330 54.000 -0.017 0.000 0.922 43 D CB 0.862 41.655 40.800 -0.011 0.000 1.479 43 D HN 0.022 nan 8.370 nan 0.000 0.567 44 K N 2.159 122.549 120.400 -0.017 0.000 2.240 44 K HA 0.328 4.647 4.320 -0.002 0.000 0.271 44 K C -1.777 174.811 176.600 -0.021 0.000 1.018 44 K CA -1.658 54.619 56.287 -0.018 0.000 0.874 44 K CB 1.813 34.305 32.500 -0.014 0.000 1.098 44 K HN 0.162 nan 8.250 nan 0.000 0.458 45 P HA -0.222 nan 4.420 nan 0.000 0.217 45 P C 0.284 177.571 177.300 -0.023 0.000 1.151 45 P CA 1.533 64.615 63.100 -0.031 0.000 0.849 45 P CB 0.413 32.091 31.700 -0.037 0.000 0.787 46 E N 0.147 120.336 120.200 -0.018 0.000 2.267 46 E HA -0.159 4.189 4.350 -0.002 0.000 0.197 46 E C 1.378 177.972 176.600 -0.010 0.000 0.998 46 E CA 1.216 57.608 56.400 -0.014 0.000 0.830 46 E CB -0.833 28.860 29.700 -0.011 0.000 0.751 46 E HN 0.438 nan 8.360 nan 0.000 0.491 47 D N -0.104 120.290 120.400 -0.009 0.000 2.417 47 D HA 0.143 4.782 4.640 -0.002 0.000 0.207 47 D C 0.243 176.544 176.300 0.001 0.000 1.075 47 D CA 0.269 54.267 54.000 -0.003 0.000 0.851 47 D CB 0.125 40.923 40.800 -0.003 0.000 0.976 47 D HN 0.143 nan 8.370 nan 0.000 0.505 48 A N 1.391 124.208 122.820 -0.004 0.000 2.524 48 A HA 0.289 4.607 4.320 -0.002 0.000 0.250 48 A C 0.312 177.901 177.584 0.007 0.000 1.078 48 A CA 0.140 52.177 52.037 0.000 0.000 0.761 48 A CB 0.306 19.295 19.000 -0.019 0.000 1.012 48 A HN -0.032 nan 8.150 nan 0.000 0.500 49 V N 3.660 123.591 119.914 0.028 0.000 2.581 49 V HA 0.470 4.589 4.120 -0.002 0.000 0.303 49 V C -0.335 175.781 176.094 0.037 0.000 1.041 49 V CA -0.641 61.680 62.300 0.035 0.000 0.907 49 V CB 1.556 33.411 31.823 0.054 0.000 0.994 49 V HN 0.824 nan 8.190 nan 0.000 0.442 50 L N 3.588 124.820 121.223 0.015 0.000 2.298 50 L HA 0.625 4.964 4.340 -0.002 0.000 0.284 50 L C -0.615 176.257 176.870 0.003 0.000 1.013 50 L CA -0.026 54.805 54.840 -0.014 0.000 0.824 50 L CB 1.313 43.351 42.059 -0.034 0.000 1.221 50 L HN 0.685 nan 8.230 nan 0.000 0.418 51 D N 3.925 124.329 120.400 0.007 0.000 2.428 51 D HA 0.154 4.793 4.640 -0.002 0.000 0.221 51 D C 0.991 177.278 176.300 -0.022 0.000 1.123 51 D CA -0.210 53.816 54.000 0.043 0.000 0.869 51 D CB 1.324 42.228 40.800 0.173 0.000 1.032 51 D HN 0.407 nan 8.370 nan 0.000 0.506 52 V N 3.925 123.834 119.914 -0.008 0.000 2.469 52 V HA -0.243 3.875 4.120 -0.002 0.000 0.251 52 V C 2.418 178.508 176.094 -0.007 0.000 1.064 52 V CA 1.828 64.118 62.300 -0.017 0.000 1.066 52 V CB -0.562 31.261 31.823 0.001 0.000 0.667 52 V HN 0.654 nan 8.190 nan 0.000 0.461 53 Q N 0.171 119.985 119.800 0.023 0.000 2.119 53 Q HA -0.123 4.215 4.340 -0.002 0.000 0.201 53 Q C 2.260 178.289 176.000 0.049 0.000 0.972 53 Q CA 1.697 57.525 55.803 0.042 0.000 0.847 53 Q CB -0.361 28.414 28.738 0.062 0.000 0.903 53 Q HN 0.644 nan 8.270 nan 0.000 0.433 54 G N 1.383 110.214 108.800 0.051 0.000 2.418 54 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.217 54 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.217 54 G C 1.422 176.193 174.900 -0.215 0.000 1.158 54 G CA 0.649 45.764 45.100 0.025 0.000 0.771 54 G HN 0.300 nan 8.290 nan 0.000 0.545 55 I N 1.843 122.263 120.570 -0.250 0.000 2.179 55 I HA -0.141 4.028 4.170 -0.002 0.000 0.242 55 I C 3.307 179.384 176.117 -0.067 0.000 1.088 55 I CA 1.271 62.446 61.300 -0.209 0.000 1.357 55 I CB -1.274 36.640 38.000 -0.143 0.000 1.051 55 I HN 0.268 nan 8.210 nan 0.000 0.409 56 A N 0.413 123.220 122.820 -0.022 0.000 1.917 56 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 56 A C 2.431 180.040 177.584 0.041 0.000 1.182 56 A CA 2.678 54.728 52.037 0.021 0.000 0.633 56 A CB -1.051 17.965 19.000 0.027 0.000 0.819 56 A HN 0.437 nan 8.150 nan 0.000 0.448 57 T N -1.380 113.205 114.554 0.052 0.000 2.809 57 T HA -0.044 4.305 4.350 -0.002 0.000 0.260 57 T C 1.832 176.591 174.700 0.098 0.000 1.039 57 T CA 1.239 63.390 62.100 0.085 0.000 1.141 57 T CB -0.325 68.617 68.868 0.122 0.000 0.869 57 T HN 0.153 nan 8.240 nan 0.000 0.437 58 V N 1.340 121.305 119.914 0.086 0.000 2.667 58 V HA -0.136 3.983 4.120 -0.002 0.000 0.252 58 V C 2.508 178.652 176.094 0.084 0.000 1.065 58 V CA 1.847 64.207 62.300 0.100 0.000 1.083 58 V CB -0.828 31.044 31.823 0.082 0.000 0.692 58 V HN 0.534 nan 8.190 nan 0.000 0.468 59 T N 1.676 116.275 114.554 0.075 0.000 2.652 59 T HA -0.096 4.253 4.350 -0.002 0.000 0.267 59 T C -0.125 174.693 174.700 0.197 0.000 1.039 59 T CA 2.092 64.285 62.100 0.154 0.000 1.153 59 T CB -1.243 67.721 68.868 0.160 0.000 0.863 59 T HN 0.572 nan 8.240 nan 0.000 0.428 60 P HA -0.002 nan 4.420 nan 0.000 0.217 60 P C 1.393 178.774 177.300 0.136 0.000 1.150 60 P CA 1.313 64.491 63.100 0.130 0.000 0.832 60 P CB -0.145 31.608 31.700 0.088 0.000 0.787 61 A N 0.066 122.961 122.820 0.124 0.000 1.933 61 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 61 A C 2.350 180.015 177.584 0.136 0.000 1.175 61 A CA 1.331 53.438 52.037 0.116 0.000 0.628 61 A CB -1.539 17.526 19.000 0.109 0.000 0.814 61 A HN 0.140 nan 8.150 nan 0.000 0.444 62 I N -0.744 119.923 120.570 0.162 0.000 2.315 62 I HA -0.174 3.994 4.170 -0.002 0.000 0.248 62 I C 2.289 178.597 176.117 0.318 0.000 1.117 62 I CA 0.784 62.194 61.300 0.184 0.000 1.404 62 I CB -0.210 37.858 38.000 0.113 0.000 1.071 62 I HN 0.138 nan 8.210 nan 0.000 0.419 63 V N 0.529 120.675 119.914 0.387 0.000 2.407 63 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 63 V C 2.472 178.688 176.094 0.204 0.000 1.055 63 V CA 2.063 64.574 62.300 0.352 0.000 1.049 63 V CB -0.576 31.369 31.823 0.202 0.000 0.662 63 V HN 0.450 nan 8.190 nan 0.000 0.455 64 Q N 0.342 120.235 119.800 0.155 0.000 2.079 64 Q HA -0.086 4.253 4.340 -0.002 0.000 0.200 64 Q C 2.133 178.197 176.000 0.108 0.000 0.974 64 Q CA 2.085 57.953 55.803 0.107 0.000 0.840 64 Q CB -0.535 28.255 28.738 0.087 0.000 0.898 64 Q HN 0.578 nan 8.270 nan 0.000 0.430 65 A N -0.600 122.293 122.820 0.122 0.000 1.902 65 A HA -0.184 4.134 4.320 -0.002 0.000 0.217 65 A C 2.417 180.076 177.584 0.125 0.000 1.181 65 A CA 1.486 53.587 52.037 0.107 0.000 0.623 65 A CB -1.119 17.940 19.000 0.099 0.000 0.818 65 A HN 0.595 nan 8.150 nan 0.000 0.443 66 c N -1.151 117.557 118.600 0.180 0.000 2.446 66 c HA -0.064 4.505 4.570 -0.002 0.000 0.277 66 c C 3.033 177.211 174.090 0.146 0.000 1.275 66 c CA 1.525 57.976 56.329 0.205 0.000 1.727 66 c CB -1.430 41.290 42.510 0.350 0.000 2.010 66 c HN 0.649 nan 8.230 nan 0.000 0.486 67 T N 0.646 115.275 114.554 0.125 0.000 2.759 67 T HA -0.225 4.124 4.350 -0.002 0.000 0.269 67 T C 1.635 176.373 174.700 0.065 0.000 1.042 67 T CA 1.455 63.603 62.100 0.079 0.000 1.140 67 T CB -0.314 68.591 68.868 0.062 0.000 0.864 67 T HN 0.674 nan 8.240 nan 0.000 0.455 68 Q N 0.202 120.044 119.800 0.069 0.000 2.451 68 Q HA 0.056 4.395 4.340 -0.002 0.000 0.206 68 Q C 0.097 176.130 176.000 0.055 0.000 0.947 68 Q CA 0.488 56.324 55.803 0.055 0.000 0.937 68 Q CB 0.350 29.119 28.738 0.052 0.000 1.025 68 Q HN 0.287 nan 8.270 nan 0.000 0.511 69 D N -0.168 120.273 120.400 0.068 0.000 2.934 69 D HA 0.060 4.698 4.640 -0.002 0.000 0.249 69 D C 0.410 176.758 176.300 0.080 0.000 1.293 69 D CA -0.086 53.953 54.000 0.065 0.000 0.812 69 D CB 0.295 41.133 40.800 0.063 0.000 1.439 69 D HN -0.240 nan 8.370 nan 0.000 0.555 70 K N 0.302 120.745 120.400 0.071 0.000 2.152 70 K HA -0.113 4.205 4.320 -0.002 0.000 0.206 70 K C 1.394 178.041 176.600 0.078 0.000 1.048 70 K CA 0.931 57.264 56.287 0.076 0.000 0.933 70 K CB 0.158 32.688 32.500 0.050 0.000 0.721 70 K HN 0.541 nan 8.250 nan 0.000 0.447 71 Q N 0.223 120.062 119.800 0.065 0.000 2.472 71 Q HA 0.098 4.437 4.340 -0.002 0.000 0.208 71 Q C 0.502 176.550 176.000 0.080 0.000 0.958 71 Q CA -0.097 55.745 55.803 0.064 0.000 0.932 71 Q CB 0.192 28.959 28.738 0.048 0.000 1.007 71 Q HN 0.204 nan 8.270 nan 0.000 0.508 72 A N 1.710 124.584 122.820 0.090 0.000 2.406 72 A HA 0.102 4.420 4.320 -0.002 0.000 0.243 72 A C -0.031 177.630 177.584 0.128 0.000 1.082 72 A CA -0.361 51.733 52.037 0.094 0.000 0.786 72 A CB 0.108 19.160 19.000 0.087 0.000 1.029 72 A HN 0.277 nan 8.150 nan 0.000 0.495 73 N N 0.205 118.973 118.700 0.114 0.000 2.470 73 N HA 0.170 4.908 4.740 -0.002 0.000 0.268 73 N C 0.458 176.069 175.510 0.168 0.000 1.136 73 N CA -0.227 52.909 53.050 0.144 0.000 0.961 73 N CB 0.098 38.641 38.487 0.093 0.000 1.067 73 N HN 0.551 nan 8.380 nan 0.000 0.468 74 F N 5.192 125.192 119.950 0.082 0.000 2.046 74 F HA -0.204 4.322 4.527 -0.002 0.000 0.297 74 F C 2.370 178.144 175.800 -0.044 0.000 1.123 74 F CA 1.819 59.838 58.000 0.031 0.000 1.199 74 F CB -0.305 38.773 39.000 0.130 0.000 0.972 74 F HN 0.606 nan 8.300 nan 0.000 0.474 75 K N 0.690 120.922 120.400 -0.280 0.000 2.113 75 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 75 K C 1.530 177.965 176.600 -0.275 0.000 1.047 75 K CA 2.238 58.280 56.287 -0.409 0.000 0.928 75 K CB -1.260 31.137 32.500 -0.172 0.000 0.716 75 K HN 0.332 nan 8.250 nan 0.000 0.446 76 D N 0.922 121.239 120.400 -0.139 0.000 2.144 76 D HA -0.085 4.554 4.640 -0.002 0.000 0.200 76 D C 1.864 178.106 176.300 -0.098 0.000 0.978 76 D CA 0.800 54.747 54.000 -0.088 0.000 0.833 76 D CB 0.077 40.861 40.800 -0.028 0.000 0.961 76 D HN 0.200 nan 8.370 nan 0.000 0.470 77 K N 0.731 121.064 120.400 -0.113 0.000 2.097 77 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 77 K C 2.191 178.704 176.600 -0.145 0.000 1.050 77 K CA 0.206 56.443 56.287 -0.083 0.000 0.938 77 K CB -0.386 32.098 32.500 -0.027 0.000 0.718 77 K HN 0.060 nan 8.250 nan 0.000 0.442 78 V N 1.985 121.703 119.914 -0.328 0.000 2.233 78 V HA -0.268 3.850 4.120 -0.002 0.000 0.247 78 V C 2.600 178.620 176.094 -0.124 0.000 1.050 78 V CA 1.859 63.956 62.300 -0.337 0.000 1.010 78 V CB -0.421 31.055 31.823 -0.578 0.000 0.637 78 V HN 0.375 nan 8.190 nan 0.000 0.444 79 K N 0.063 120.395 120.400 -0.114 0.000 2.103 79 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 79 K C 2.126 178.744 176.600 0.029 0.000 1.048 79 K CA 1.777 58.058 56.287 -0.009 0.000 0.930 79 K CB -0.617 31.863 32.500 -0.033 0.000 0.716 79 K HN 0.517 nan 8.250 nan 0.000 0.444 80 G N 1.311 110.109 108.800 -0.003 0.000 2.433 80 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 80 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 80 G C 1.303 176.226 174.900 0.039 0.000 1.186 80 G CA 0.506 45.612 45.100 0.011 0.000 0.779 80 G HN 0.313 nan 8.290 nan 0.000 0.543 81 E N -0.220 120.016 120.200 0.060 0.000 2.106 81 E HA -0.106 4.242 4.350 -0.002 0.000 0.192 81 E C 2.022 178.741 176.600 0.200 0.000 0.984 81 E CA 0.432 56.894 56.400 0.102 0.000 0.806 81 E CB -0.456 29.301 29.700 0.094 0.000 0.750 81 E HN 0.752 nan 8.360 nan 0.000 0.458 82 W N 2.004 123.276 121.300 -0.046 0.000 2.358 82 W HA -0.136 4.523 4.660 -0.002 0.000 0.303 82 W C -0.369 176.131 176.519 -0.031 0.000 1.208 82 W CA 0.526 57.848 57.345 -0.038 0.000 1.274 82 W CB 0.325 29.754 29.460 -0.053 0.000 1.138 82 W HN -0.121 nan 8.180 nan 0.000 0.515 83 D N 1.409 121.794 120.400 -0.025 0.000 2.508 83 D HA 0.121 4.759 4.640 -0.002 0.000 0.224 83 D C 0.508 176.746 176.300 -0.104 0.000 1.171 83 D CA 0.712 54.618 54.000 -0.157 0.000 1.006 83 D CB 0.618 41.367 40.800 -0.083 0.000 1.073 83 D HN 0.215 nan 8.370 nan 0.000 0.513 84 K N 0.081 120.394 120.400 -0.145 0.000 2.387 84 K HA 0.009 4.328 4.320 -0.002 0.000 0.166 84 K C 0.967 177.501 176.600 -0.111 0.000 2.438 84 K CA -0.389 55.848 56.287 -0.083 0.000 1.319 84 K CB 0.142 32.632 32.500 -0.017 0.000 2.710 84 K HN 0.003 nan 8.250 nan 0.000 0.450 85 I N 2.773 123.267 120.570 -0.127 0.000 3.456 85 I HA -0.090 4.079 4.170 -0.002 0.000 0.291 85 I C 1.198 177.123 176.117 -0.320 0.000 1.307 85 I CA 1.338 62.559 61.300 -0.131 0.000 1.333 85 I CB -0.746 37.277 38.000 0.039 0.000 1.032 85 I HN 0.219 nan 8.210 nan 0.000 0.506 86 K N 1.064 121.247 120.400 -0.361 0.000 2.602 86 K HA 0.240 4.559 4.320 -0.002 0.000 0.245 86 K C 0.836 177.311 176.600 -0.208 0.000 1.288 86 K CA -0.084 55.983 56.287 -0.366 0.000 0.782 86 K CB -0.050 32.155 32.500 -0.493 0.000 1.694 86 K HN 0.076 nan 8.250 nan 0.000 0.384 87 K N 0.000 120.291 120.400 -0.181 0.000 2.780 87 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 87 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 87 K CB 0.000 32.440 32.500 -0.099 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543