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 2pd1_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKLALFVRLE AKPGQEAALA DFLASALPLA NAESGTTAWF ALKFGPSTFG DATA SEQUENCE VFDAFADEAG RQAHLNGQIA AALXANAATL LSSPPNIEKV ELLAAKLPAG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.745 174.700 0.075 0.000 1.109 2 T CA 0.000 62.139 62.100 0.064 0.000 1.349 2 T CB 0.000 68.897 68.868 0.048 0.000 0.612 3 K N 1.172 121.627 120.400 0.092 0.000 2.464 3 K HA 0.443 4.785 4.320 0.037 0.000 0.206 3 K C 0.048 176.713 176.600 0.109 0.000 1.186 3 K CA -0.081 56.260 56.287 0.089 0.000 0.990 3 K CB 0.812 33.358 32.500 0.076 0.000 1.003 3 K HN 0.512 nan 8.250 nan 0.000 0.562 4 L N 0.266 121.579 121.223 0.149 0.000 2.393 4 L HA 0.706 5.068 4.340 0.037 0.000 0.260 4 L C -1.164 175.856 176.870 0.249 0.000 1.002 4 L CA -1.009 53.944 54.840 0.189 0.000 0.818 4 L CB 2.252 44.425 42.059 0.191 0.000 1.369 4 L HN -0.060 nan 8.230 nan 0.000 0.412 5 A N 1.940 124.890 122.820 0.217 0.000 2.602 5 A HA 0.944 5.286 4.320 0.037 0.000 0.290 5 A C -1.816 175.863 177.584 0.158 0.000 1.114 5 A CA -0.501 51.586 52.037 0.083 0.000 0.683 5 A CB 1.882 20.799 19.000 -0.139 0.000 1.281 5 A HN 0.560 nan 8.150 nan 0.000 0.416 6 L N 0.024 121.276 121.223 0.048 0.000 2.409 6 L HA 0.741 5.103 4.340 0.037 0.000 0.262 6 L C -1.416 175.543 176.870 0.149 0.000 0.992 6 L CA -0.445 54.485 54.840 0.149 0.000 0.817 6 L CB 2.330 44.524 42.059 0.225 0.000 1.350 6 L HN 0.757 nan 8.230 nan 0.000 0.411 7 F N 2.831 122.853 119.950 0.120 0.000 2.561 7 F HA 0.762 5.309 4.527 0.032 0.000 0.313 7 F C -1.598 174.302 175.800 0.166 0.000 1.126 7 F CA -0.756 57.364 58.000 0.200 0.000 0.918 7 F CB 1.789 40.955 39.000 0.277 0.000 1.199 7 F HN 0.095 nan 8.300 nan 0.000 0.444 8 V N 7.274 126.724 119.914 -0.774 0.000 2.686 8 V HA 0.593 4.735 4.120 0.037 0.000 0.306 8 V C -1.327 174.333 176.094 -0.724 0.000 1.065 8 V CA -0.631 61.339 62.300 -0.550 0.000 0.894 8 V CB 1.941 33.676 31.823 -0.146 0.000 1.004 8 V HN 0.930 nan 8.190 nan 0.000 0.424 9 R N 5.329 125.548 120.500 -0.468 0.000 2.407 9 R HA 0.757 5.119 4.340 0.037 0.000 0.303 9 R C -1.654 174.619 176.300 -0.046 0.000 0.981 9 R CA -0.611 55.365 56.100 -0.207 0.000 0.905 9 R CB 1.372 31.587 30.300 -0.142 0.000 1.099 9 R HN 0.754 nan 8.270 nan 0.000 0.459 10 L N 3.730 124.998 121.223 0.074 0.000 2.381 10 L HA 0.419 4.781 4.340 0.037 0.000 0.274 10 L C -0.646 176.329 176.870 0.176 0.000 0.988 10 L CA -0.837 54.072 54.840 0.115 0.000 0.824 10 L CB 2.118 44.270 42.059 0.154 0.000 1.263 10 L HN 0.491 nan 8.230 nan 0.000 0.410 11 E N 2.797 123.067 120.200 0.116 0.000 2.133 11 E HA 0.497 4.869 4.350 0.037 0.000 0.274 11 E C -0.430 176.245 176.600 0.125 0.000 0.930 11 E CA -0.535 55.941 56.400 0.127 0.000 0.770 11 E CB 2.289 32.026 29.700 0.062 0.000 1.104 11 E HN 0.608 nan 8.360 nan 0.000 0.403 12 A N 3.985 126.919 122.820 0.190 0.000 2.440 12 A HA 0.159 4.501 4.320 0.037 0.000 0.251 12 A C 0.462 178.093 177.584 0.078 0.000 1.089 12 A CA -0.272 51.839 52.037 0.123 0.000 0.779 12 A CB 0.288 19.390 19.000 0.170 0.000 1.022 12 A HN 0.449 nan 8.150 nan 0.000 0.492 13 K N 2.158 122.580 120.400 0.037 0.000 2.414 13 K HA 0.147 4.489 4.320 0.037 0.000 0.272 13 K C -2.417 174.205 176.600 0.036 0.000 0.993 13 K CA -1.063 55.240 56.287 0.027 0.000 0.964 13 K CB 0.042 32.546 32.500 0.006 0.000 0.925 13 K HN 0.403 nan 8.250 nan 0.000 0.487 14 P HA -0.098 nan 4.420 nan 0.000 0.261 14 P C 0.523 177.839 177.300 0.027 0.000 1.183 14 P CA 0.983 64.103 63.100 0.034 0.000 0.761 14 P CB 0.407 32.122 31.700 0.025 0.000 0.785 15 G N 2.911 111.731 108.800 0.033 0.000 2.217 15 G HA2 -0.235 3.747 3.960 0.037 0.000 0.246 15 G HA3 -0.235 3.747 3.960 0.037 0.000 0.246 15 G C 0.726 175.638 174.900 0.019 0.000 0.990 15 G CA -0.238 44.877 45.100 0.025 0.000 0.627 15 G HN 0.518 nan 8.290 nan 0.000 0.522 16 Q N -0.062 119.749 119.800 0.017 0.000 2.179 16 Q HA 0.293 4.655 4.340 0.037 0.000 0.213 16 Q C 1.686 177.679 176.000 -0.012 0.000 0.833 16 Q CA 0.628 56.428 55.803 -0.004 0.000 0.990 16 Q CB 0.603 29.329 28.738 -0.020 0.000 1.132 16 Q HN 0.675 nan 8.270 nan 0.000 0.493 17 E N 1.541 121.762 120.200 0.034 0.000 2.047 17 E HA -0.119 4.253 4.350 0.037 0.000 0.191 17 E C 1.939 178.528 176.600 -0.018 0.000 0.987 17 E CA 1.501 57.943 56.400 0.070 0.000 0.799 17 E CB -0.225 29.589 29.700 0.190 0.000 0.752 17 E HN 0.345 nan 8.360 nan 0.000 0.449 18 A N 1.271 124.103 122.820 0.021 0.000 1.883 18 A HA -0.133 4.209 4.320 0.037 0.000 0.217 18 A C 2.409 179.975 177.584 -0.030 0.000 1.186 18 A CA 2.005 54.047 52.037 0.009 0.000 0.624 18 A CB -1.011 18.007 19.000 0.030 0.000 0.822 18 A HN 0.288 nan 8.150 nan 0.000 0.444 19 A N -0.649 122.154 122.820 -0.028 0.000 1.908 19 A HA -0.047 4.295 4.320 0.037 0.000 0.218 19 A C 2.149 179.711 177.584 -0.036 0.000 1.181 19 A CA 1.819 53.845 52.037 -0.017 0.000 0.627 19 A CB -0.569 18.420 19.000 -0.019 0.000 0.818 19 A HN 0.744 nan 8.150 nan 0.000 0.445 20 L N -0.474 120.661 121.223 -0.146 0.000 2.072 20 L HA 0.077 4.439 4.340 0.037 0.000 0.205 20 L C 2.624 179.332 176.870 -0.271 0.000 1.079 20 L CA 2.067 56.776 54.840 -0.217 0.000 0.752 20 L CB -0.857 40.982 42.059 -0.368 0.000 0.906 20 L HN 0.312 nan 8.230 nan 0.000 0.436 21 A N -0.540 121.994 122.820 -0.477 0.000 1.908 21 A HA -0.219 4.123 4.320 0.037 0.000 0.218 21 A C 1.960 179.515 177.584 -0.048 0.000 1.181 21 A CA 1.970 53.821 52.037 -0.311 0.000 0.627 21 A CB -0.847 18.078 19.000 -0.124 0.000 0.818 21 A HN 0.545 nan 8.150 nan 0.000 0.445 22 D N -1.149 119.245 120.400 -0.010 0.000 2.117 22 D HA -0.107 4.555 4.640 0.037 0.000 0.198 22 D C 1.612 177.947 176.300 0.058 0.000 0.982 22 D CA 1.184 55.204 54.000 0.033 0.000 0.828 22 D CB -0.514 40.307 40.800 0.035 0.000 0.967 22 D HN 0.495 nan 8.370 nan 0.000 0.464 23 F N 1.488 121.414 119.950 -0.039 0.000 2.095 23 F HA -0.159 4.394 4.527 0.044 0.000 0.298 23 F C 2.062 177.889 175.800 0.045 0.000 1.104 23 F CA 1.282 59.277 58.000 -0.008 0.000 1.232 23 F CB -0.322 38.662 39.000 -0.026 0.000 0.987 23 F HN -0.126 nan 8.300 nan 0.000 0.475 24 L N -0.015 121.258 121.223 0.084 0.000 2.056 24 L HA -0.163 4.199 4.340 0.037 0.000 0.207 24 L C 2.837 179.771 176.870 0.106 0.000 1.078 24 L CA 1.138 56.031 54.840 0.087 0.000 0.749 24 L CB -1.211 40.957 42.059 0.181 0.000 0.901 24 L HN 0.273 nan 8.230 nan 0.000 0.433 25 A N 0.091 122.951 122.820 0.066 0.000 1.933 25 A HA -0.223 4.119 4.320 0.037 0.000 0.218 25 A C 2.505 180.096 177.584 0.011 0.000 1.175 25 A CA 1.921 54.005 52.037 0.080 0.000 0.628 25 A CB -0.730 18.304 19.000 0.057 0.000 0.814 25 A HN 0.513 nan 8.150 nan 0.000 0.444 26 S N -0.144 115.508 115.700 -0.081 0.000 2.474 26 S HA 0.148 4.639 4.470 0.037 0.000 0.235 26 S C 1.750 176.220 174.600 -0.217 0.000 0.997 26 S CA 1.093 59.213 58.200 -0.133 0.000 0.949 26 S CB -0.414 62.705 63.200 -0.135 0.000 0.766 26 S HN 0.872 nan 8.310 nan 0.000 0.517 27 A N 0.974 123.620 122.820 -0.290 0.000 2.208 27 A HA 0.336 4.678 4.320 0.037 0.000 0.209 27 A C 1.925 179.195 177.584 -0.522 0.000 1.161 27 A CA 0.572 52.361 52.037 -0.414 0.000 0.782 27 A CB -0.590 18.145 19.000 -0.441 0.000 0.816 27 A HN 0.509 nan 8.150 nan 0.000 0.477 28 L N 0.887 121.917 121.223 -0.322 0.000 2.013 28 L HA -0.078 4.284 4.340 0.037 0.000 0.212 28 L C -0.836 175.850 176.870 -0.307 0.000 1.073 28 L CA 2.545 57.200 54.840 -0.309 0.000 0.753 28 L CB -1.247 40.793 42.059 -0.032 0.000 0.890 28 L HN 0.162 nan 8.230 nan 0.000 0.432 29 P HA -0.158 nan 4.420 nan 0.000 0.218 29 P C 2.145 179.319 177.300 -0.210 0.000 1.148 29 P CA 1.422 64.417 63.100 -0.175 0.000 0.822 29 P CB -0.075 31.549 31.700 -0.126 0.000 0.784 30 L N -1.070 119.991 121.223 -0.270 0.000 2.046 30 L HA -0.163 4.199 4.340 0.037 0.000 0.208 30 L C 2.466 179.143 176.870 -0.323 0.000 1.077 30 L CA 1.704 56.384 54.840 -0.266 0.000 0.747 30 L CB -1.253 40.634 42.059 -0.287 0.000 0.896 30 L HN -0.026 nan 8.230 nan 0.000 0.432 31 A N 0.175 122.670 122.820 -0.541 0.000 1.930 31 A HA -0.174 4.168 4.320 0.037 0.000 0.217 31 A C 2.023 179.441 177.584 -0.276 0.000 1.175 31 A CA 1.552 53.252 52.037 -0.562 0.000 0.627 31 A CB -0.480 17.836 19.000 -1.140 0.000 0.815 31 A HN 0.411 nan 8.150 nan 0.000 0.443 32 N N 0.760 119.323 118.700 -0.228 0.000 2.166 32 N HA -0.112 4.650 4.740 0.037 0.000 0.186 32 N C 1.777 177.228 175.510 -0.098 0.000 1.019 32 N CA 1.505 54.476 53.050 -0.131 0.000 0.856 32 N CB -0.568 37.854 38.487 -0.109 0.000 0.993 32 N HN 0.471 nan 8.380 nan 0.000 0.426 33 A N 1.017 123.772 122.820 -0.108 0.000 2.019 33 A HA -0.099 4.243 4.320 0.037 0.000 0.219 33 A C 0.759 178.313 177.584 -0.050 0.000 1.164 33 A CA 0.750 52.742 52.037 -0.075 0.000 0.644 33 A CB -0.295 18.656 19.000 -0.081 0.000 0.805 33 A HN 0.307 nan 8.150 nan 0.000 0.449 34 E N 0.870 121.041 120.200 -0.048 0.000 1.932 34 E HA 0.243 4.615 4.350 0.037 0.000 0.275 34 E C 0.413 177.025 176.600 0.020 0.000 1.159 34 E CA -0.288 56.115 56.400 0.005 0.000 0.905 34 E CB 0.572 30.305 29.700 0.054 0.000 1.059 34 E HN 0.368 nan 8.360 nan 0.000 0.400 35 S N 2.151 117.863 115.700 0.019 0.000 2.399 35 S HA -0.124 4.368 4.470 0.037 0.000 0.231 35 S C 1.888 176.519 174.600 0.052 0.000 1.022 35 S CA 1.104 59.317 58.200 0.022 0.000 0.983 35 S CB 0.069 63.279 63.200 0.016 0.000 0.803 35 S HN 0.722 nan 8.310 nan 0.000 0.480 36 G N 0.730 109.581 108.800 0.085 0.000 2.744 36 G HA2 -0.001 3.981 3.960 0.037 0.000 0.211 36 G HA3 -0.001 3.981 3.960 0.037 0.000 0.211 36 G C 0.304 175.351 174.900 0.244 0.000 1.143 36 G CA 0.285 45.469 45.100 0.140 0.000 0.788 36 G HN 0.405 nan 8.290 nan 0.000 0.534 37 T N 1.539 116.210 114.554 0.196 0.000 2.863 37 T HA 0.299 4.671 4.350 0.037 0.000 0.299 37 T C 1.496 176.170 174.700 -0.043 0.000 0.973 37 T CA -0.093 62.078 62.100 0.118 0.000 0.994 37 T CB 1.162 70.102 68.868 0.119 0.000 0.961 37 T HN 0.036 nan 8.240 nan 0.000 0.552 38 T N 2.262 116.751 114.554 -0.108 0.000 2.777 38 T HA 0.193 4.565 4.350 0.037 0.000 0.266 38 T C 0.971 175.620 174.700 -0.084 0.000 1.040 38 T CA 0.679 62.738 62.100 -0.069 0.000 1.141 38 T CB 0.136 68.977 68.868 -0.045 0.000 0.868 38 T HN 0.685 nan 8.240 nan 0.000 0.444 39 A N -0.248 122.485 122.820 -0.144 0.000 2.515 39 A HA 0.651 4.993 4.320 0.037 0.000 0.298 39 A C -2.192 175.313 177.584 -0.132 0.000 1.059 39 A CA -0.780 51.187 52.037 -0.118 0.000 0.698 39 A CB 1.490 20.537 19.000 0.078 0.000 1.289 39 A HN 0.422 nan 8.150 nan 0.000 0.404 40 W N 1.766 122.759 121.300 -0.513 0.000 3.439 40 W HA 0.714 5.381 4.660 0.011 0.000 0.323 40 W C -2.587 173.625 176.519 -0.512 0.000 1.174 40 W CA -0.544 56.588 57.345 -0.354 0.000 1.224 40 W CB 1.459 30.768 29.460 -0.252 0.000 1.348 40 W HN 0.511 nan 8.180 nan 0.000 0.498 41 F N 4.743 124.350 119.950 -0.572 0.000 2.539 41 F HA 0.692 5.235 4.527 0.026 0.000 0.318 41 F C 0.466 175.777 175.800 -0.815 0.000 1.135 41 F CA -1.047 56.679 58.000 -0.457 0.000 0.915 41 F CB 1.893 40.807 39.000 -0.142 0.000 1.176 41 F HN 0.438 nan 8.300 nan 0.000 0.440 42 A N 5.280 127.759 122.820 -0.570 0.000 2.276 42 A HA 0.792 5.134 4.320 0.037 0.000 0.300 42 A C -0.802 176.725 177.584 -0.094 0.000 1.235 42 A CA -0.441 51.371 52.037 -0.376 0.000 0.867 42 A CB 0.197 19.074 19.000 -0.205 0.000 1.137 42 A HN 0.790 nan 8.150 nan 0.000 0.527 43 L N 1.971 123.163 121.223 -0.051 0.000 2.331 43 L HA 0.600 4.962 4.340 0.037 0.000 0.275 43 L C 0.231 177.065 176.870 -0.060 0.000 1.022 43 L CA -0.646 54.109 54.840 -0.142 0.000 0.812 43 L CB 1.811 43.688 42.059 -0.303 0.000 1.257 43 L HN 0.727 nan 8.230 nan 0.000 0.435 44 K N 1.438 121.711 120.400 -0.212 0.000 2.502 44 K HA 0.379 4.721 4.320 0.037 0.000 0.254 44 K C -0.369 175.989 176.600 -0.404 0.000 0.947 44 K CA -0.458 55.661 56.287 -0.279 0.000 0.834 44 K CB 1.107 33.530 32.500 -0.128 0.000 1.112 44 K HN 0.398 nan 8.250 nan 0.000 0.427 45 F N 1.401 121.195 119.950 -0.260 0.000 2.446 45 F HA 0.275 4.834 4.527 0.052 0.000 0.292 45 F C 1.333 177.012 175.800 -0.200 0.000 1.096 45 F CA 0.394 58.293 58.000 -0.169 0.000 1.438 45 F CB 0.960 39.895 39.000 -0.108 0.000 1.107 45 F HN 0.662 nan 8.300 nan 0.000 0.546 46 G N -1.228 107.487 108.800 -0.142 0.000 2.548 46 G HA2 0.286 4.268 3.960 0.037 0.000 0.301 46 G HA3 0.286 4.268 3.960 0.037 0.000 0.301 46 G C -2.323 172.414 174.900 -0.271 0.000 1.349 46 G CA -0.680 44.334 45.100 -0.144 0.000 0.792 46 G HN -0.349 nan 8.290 nan 0.000 0.481 47 P HA -0.071 nan 4.420 nan 0.000 0.218 47 P C 1.295 178.632 177.300 0.061 0.000 1.148 47 P CA 2.145 65.234 63.100 -0.017 0.000 0.822 47 P CB 0.212 31.931 31.700 0.032 0.000 0.784 48 S N -3.535 112.178 115.700 0.022 0.000 2.730 48 S HA 0.219 4.711 4.470 0.037 0.000 0.244 48 S C 0.254 174.961 174.600 0.178 0.000 1.022 48 S CA -0.379 57.946 58.200 0.209 0.000 1.014 48 S CB -0.367 62.921 63.200 0.146 0.000 0.963 48 S HN -0.095 nan 8.310 nan 0.000 0.540 49 T N 2.174 116.628 114.554 -0.167 0.000 2.840 49 T HA 0.710 5.082 4.350 0.037 0.000 0.287 49 T C -1.207 173.350 174.700 -0.238 0.000 0.991 49 T CA -0.312 61.764 62.100 -0.040 0.000 0.964 49 T CB 0.834 69.685 68.868 -0.028 0.000 0.954 49 T HN 0.252 nan 8.240 nan 0.000 0.438 50 F N 0.587 120.693 119.950 0.261 0.000 2.814 50 F HA 0.917 5.457 4.527 0.022 0.000 0.353 50 F C 0.864 176.853 175.800 0.316 0.000 1.177 50 F CA -0.638 57.519 58.000 0.262 0.000 1.036 50 F CB 1.991 41.076 39.000 0.142 0.000 1.455 50 F HN 0.832 nan 8.300 nan 0.000 0.520 51 G N -0.485 108.553 108.800 0.397 0.000 2.349 51 G HA2 0.530 4.512 3.960 0.037 0.000 0.294 51 G HA3 0.530 4.512 3.960 0.037 0.000 0.294 51 G C -2.602 172.345 174.900 0.078 0.000 1.380 51 G CA -0.657 44.576 45.100 0.221 0.000 0.811 51 G HN 0.538 nan 8.290 nan 0.000 0.519 52 V N 0.155 120.057 119.914 -0.020 0.000 2.760 52 V HA 0.705 4.847 4.120 0.037 0.000 0.309 52 V C -1.468 174.669 176.094 0.071 0.000 1.077 52 V CA -0.642 61.606 62.300 -0.087 0.000 0.910 52 V CB 1.879 33.654 31.823 -0.080 0.000 1.008 52 V HN 0.850 nan 8.190 nan 0.000 0.424 53 F N 4.620 124.552 119.950 -0.031 0.000 2.507 53 F HA 0.822 5.367 4.527 0.030 0.000 0.325 53 F C -0.717 175.105 175.800 0.036 0.000 1.116 53 F CA -0.426 57.646 58.000 0.120 0.000 0.930 53 F CB 1.574 40.657 39.000 0.137 0.000 1.146 53 F HN 0.715 nan 8.300 nan 0.000 0.447 54 D N 3.859 123.807 120.400 -0.753 0.000 2.583 54 D HA 0.729 5.391 4.640 0.037 0.000 0.248 54 D C -1.713 173.947 176.300 -1.066 0.000 1.209 54 D CA -0.849 52.739 54.000 -0.686 0.000 0.848 54 D CB 1.580 42.125 40.800 -0.425 0.000 1.431 54 D HN 0.663 nan 8.370 nan 0.000 0.436 55 A N -0.113 122.058 122.820 -1.082 0.000 2.475 55 A HA 0.804 5.146 4.320 0.037 0.000 0.301 55 A C -1.696 175.235 177.584 -1.088 0.000 1.059 55 A CA -0.813 50.725 52.037 -0.833 0.000 0.710 55 A CB 0.998 19.853 19.000 -0.242 0.000 1.288 55 A HN 0.404 nan 8.150 nan 0.000 0.408 56 F N -0.237 119.704 119.950 -0.016 0.000 2.613 56 F HA 0.618 5.170 4.527 0.040 0.000 0.310 56 F C 1.130 176.941 175.800 0.018 0.000 1.085 56 F CA -0.072 57.929 58.000 0.002 0.000 0.945 56 F CB 2.090 41.088 39.000 -0.002 0.000 1.298 56 F HN 0.668 nan 8.300 nan 0.000 0.455 57 A N 0.231 123.171 122.820 0.201 0.000 1.929 57 A HA 0.142 4.484 4.320 0.037 0.000 0.216 57 A C 0.015 177.672 177.584 0.121 0.000 1.176 57 A CA 1.991 54.103 52.037 0.126 0.000 0.628 57 A CB -0.733 18.321 19.000 0.090 0.000 0.816 57 A HN 0.834 nan 8.150 nan 0.000 0.444 58 D N -4.410 116.070 120.400 0.133 0.000 2.692 58 D HA 0.323 4.985 4.640 0.037 0.000 0.303 58 D C 0.160 176.486 176.300 0.045 0.000 1.278 58 D CA -0.245 53.803 54.000 0.080 0.000 0.852 58 D CB 0.148 40.980 40.800 0.052 0.000 1.375 58 D HN -0.162 nan 8.370 nan 0.000 0.453 59 E N -0.047 120.159 120.200 0.010 0.000 2.150 59 E HA -0.011 4.361 4.350 0.037 0.000 0.193 59 E C 1.889 178.449 176.600 -0.067 0.000 0.985 59 E CA 1.828 58.206 56.400 -0.036 0.000 0.814 59 E CB -0.528 29.160 29.700 -0.020 0.000 0.752 59 E HN 0.501 nan 8.360 nan 0.000 0.466 60 A N 0.096 122.897 122.820 -0.031 0.000 1.902 60 A HA -0.067 4.275 4.320 0.037 0.000 0.217 60 A C 2.453 180.006 177.584 -0.052 0.000 1.181 60 A CA 1.780 53.797 52.037 -0.033 0.000 0.623 60 A CB -1.308 17.688 19.000 -0.007 0.000 0.818 60 A HN 0.406 nan 8.150 nan 0.000 0.443 61 G N -0.698 108.087 108.800 -0.025 0.000 2.418 61 G HA2 -0.262 3.720 3.960 0.037 0.000 0.217 61 G HA3 -0.262 3.720 3.960 0.037 0.000 0.217 61 G C 1.749 176.454 174.900 -0.325 0.000 1.158 61 G CA 1.108 46.208 45.100 -0.001 0.000 0.771 61 G HN 0.563 nan 8.290 nan 0.000 0.545 62 R N -0.483 119.650 120.500 -0.611 0.000 2.081 62 R HA -0.064 4.298 4.340 0.037 0.000 0.235 62 R C 2.694 178.678 176.300 -0.527 0.000 1.131 62 R CA 1.380 56.774 56.100 -1.177 0.000 0.960 62 R CB -0.131 29.720 30.300 -0.749 0.000 0.856 62 R HN 0.219 nan 8.270 nan 0.000 0.436 63 Q N -0.209 119.431 119.800 -0.267 0.000 2.167 63 Q HA -0.040 4.322 4.340 0.037 0.000 0.202 63 Q C 2.003 177.940 176.000 -0.105 0.000 0.970 63 Q CA 1.510 57.227 55.803 -0.144 0.000 0.855 63 Q CB -0.216 28.467 28.738 -0.091 0.000 0.911 63 Q HN 0.431 nan 8.270 nan 0.000 0.438 64 A N 0.118 122.883 122.820 -0.092 0.000 1.933 64 A HA -0.229 4.112 4.320 0.037 0.000 0.218 64 A C 1.942 179.515 177.584 -0.018 0.000 1.175 64 A CA 1.879 53.892 52.037 -0.040 0.000 0.628 64 A CB -0.717 18.278 19.000 -0.008 0.000 0.814 64 A HN 0.470 nan 8.150 nan 0.000 0.444 65 H N -0.160 118.851 119.070 -0.099 0.000 2.357 65 H HA 0.033 4.610 4.556 0.035 0.000 0.301 65 H C 1.677 176.998 175.328 -0.013 0.000 1.082 65 H CA 1.888 57.929 56.048 -0.011 0.000 1.342 65 H CB -0.244 29.572 29.762 0.091 0.000 1.389 65 H HN 0.355 nan 8.280 nan 0.000 0.511 66 L N 0.046 121.214 121.223 -0.092 0.000 2.201 66 L HA -0.110 4.251 4.340 0.037 0.000 0.212 66 L C 1.454 178.261 176.870 -0.104 0.000 1.105 66 L CA 0.888 55.673 54.840 -0.092 0.000 0.775 66 L CB -0.222 41.814 42.059 -0.038 0.000 0.913 66 L HN 0.391 nan 8.230 nan 0.000 0.440 67 N N -0.028 118.616 118.700 -0.094 0.000 2.322 67 N HA 0.067 4.829 4.740 0.037 0.000 0.194 67 N C 0.669 176.129 175.510 -0.083 0.000 1.126 67 N CA 0.313 53.320 53.050 -0.072 0.000 0.845 67 N CB 0.630 39.086 38.487 -0.052 0.000 0.976 67 N HN 0.264 nan 8.380 nan 0.000 0.475 68 G N -0.269 108.453 108.800 -0.131 0.000 2.671 68 G HA2 0.123 4.105 3.960 0.037 0.000 0.275 68 G HA3 0.123 4.105 3.960 0.037 0.000 0.275 68 G C 0.731 175.557 174.900 -0.123 0.000 1.368 68 G CA -0.069 44.958 45.100 -0.122 0.000 1.044 68 G HN -0.047 nan 8.290 nan 0.000 0.543 69 Q N -1.020 118.715 119.800 -0.108 0.000 2.187 69 Q HA 0.068 4.429 4.340 0.037 0.000 0.199 69 Q C 2.615 178.577 176.000 -0.063 0.000 0.957 69 Q CA 0.770 56.527 55.803 -0.076 0.000 0.857 69 Q CB 0.004 28.696 28.738 -0.078 0.000 0.929 69 Q HN 0.612 nan 8.270 nan 0.000 0.453 70 I N 0.376 120.881 120.570 -0.109 0.000 2.277 70 I HA -0.167 4.025 4.170 0.037 0.000 0.243 70 I C 2.348 178.500 176.117 0.059 0.000 1.094 70 I CA 0.903 62.185 61.300 -0.030 0.000 1.393 70 I CB -0.432 37.557 38.000 -0.018 0.000 1.078 70 I HN 0.011 nan 8.210 nan 0.000 0.417 71 A N 0.975 123.743 122.820 -0.087 0.000 1.940 71 A HA -0.177 4.165 4.320 0.037 0.000 0.219 71 A C 2.543 180.135 177.584 0.012 0.000 1.176 71 A CA 1.921 53.940 52.037 -0.030 0.000 0.631 71 A CB -0.839 18.078 19.000 -0.137 0.000 0.814 71 A HN 0.431 nan 8.150 nan 0.000 0.446 72 A N -0.140 122.674 122.820 -0.010 0.000 1.883 72 A HA 0.125 4.467 4.320 0.037 0.000 0.217 72 A C 2.516 180.128 177.584 0.046 0.000 1.186 72 A CA 2.256 54.296 52.037 0.006 0.000 0.624 72 A CB -1.026 17.968 19.000 -0.010 0.000 0.822 72 A HN 1.070 nan 8.150 nan 0.000 0.444 73 A N -0.740 122.146 122.820 0.110 0.000 1.898 73 A HA 0.204 4.546 4.320 0.037 0.000 0.216 73 A C 1.457 179.139 177.584 0.163 0.000 1.181 73 A CA 0.631 52.789 52.037 0.201 0.000 0.620 73 A CB -0.494 18.704 19.000 0.329 0.000 0.819 73 A HN 0.497 nan 8.150 nan 0.000 0.442 77 N N 0.498 119.108 118.700 -0.149 0.000 2.205 77 N HA 0.260 5.022 4.740 0.037 0.000 0.201 77 N C 1.592 176.981 175.510 -0.203 0.000 1.128 77 N CA 0.872 53.799 53.050 -0.205 0.000 0.867 77 N CB 0.568 38.843 38.487 -0.352 0.000 0.996 77 N HN 0.505 nan 8.380 nan 0.000 0.503 78 A N 1.428 124.150 122.820 -0.163 0.000 1.908 78 A HA -0.054 4.288 4.320 0.037 0.000 0.218 78 A C 2.331 179.862 177.584 -0.088 0.000 1.181 78 A CA 1.955 53.916 52.037 -0.126 0.000 0.627 78 A CB -0.562 18.390 19.000 -0.080 0.000 0.818 78 A HN 0.273 nan 8.150 nan 0.000 0.445 79 A N -1.544 121.234 122.820 -0.070 0.000 2.015 79 A HA -0.002 4.340 4.320 0.037 0.000 0.219 79 A C 2.243 179.797 177.584 -0.050 0.000 1.163 79 A CA 2.089 54.098 52.037 -0.048 0.000 0.646 79 A CB -0.905 18.073 19.000 -0.037 0.000 0.806 79 A HN 0.429 nan 8.150 nan 0.000 0.448 80 T N 0.019 114.533 114.554 -0.066 0.000 2.851 80 T HA 0.048 4.420 4.350 0.037 0.000 0.262 80 T C 1.735 176.395 174.700 -0.066 0.000 1.043 80 T CA 1.298 63.361 62.100 -0.061 0.000 1.140 80 T CB -0.222 68.604 68.868 -0.070 0.000 0.872 80 T HN 0.362 nan 8.240 nan 0.000 0.446 81 L N -0.042 121.122 121.223 -0.098 0.000 2.249 81 L HA 0.287 4.649 4.340 0.037 0.000 0.207 81 L C 0.456 177.291 176.870 -0.058 0.000 1.090 81 L CA 0.511 55.292 54.840 -0.099 0.000 0.802 81 L CB -0.078 41.874 42.059 -0.178 0.000 0.947 81 L HN 0.132 nan 8.230 nan 0.000 0.453 82 L N -0.811 120.383 121.223 -0.048 0.000 2.325 82 L HA 0.254 4.616 4.340 0.037 0.000 0.278 82 L C 1.089 177.956 176.870 -0.005 0.000 1.023 82 L CA -0.259 54.571 54.840 -0.017 0.000 0.811 82 L CB 1.853 43.900 42.059 -0.021 0.000 1.249 82 L HN -0.013 nan 8.230 nan 0.000 0.431 83 S N -0.763 114.945 115.700 0.012 0.000 2.524 83 S HA 0.094 4.586 4.470 0.037 0.000 0.216 83 S C 0.511 175.116 174.600 0.008 0.000 0.987 83 S CA 0.040 58.246 58.200 0.011 0.000 0.909 83 S CB 0.055 63.268 63.200 0.021 0.000 0.781 83 S HN 0.692 nan 8.310 nan 0.000 0.521 84 S N 1.020 116.725 115.700 0.008 0.000 2.556 84 S HA 0.670 5.162 4.470 0.037 0.000 0.271 84 S C -3.488 171.114 174.600 0.002 0.000 1.135 84 S CA -1.456 56.747 58.200 0.005 0.000 0.858 84 S CB 1.257 64.461 63.200 0.007 0.000 1.114 84 S HN 0.101 nan 8.310 nan 0.000 0.468 85 P HA 0.389 nan 4.420 nan 0.000 0.276 85 P C -2.604 174.697 177.300 0.003 0.000 1.243 85 P CA -0.947 62.153 63.100 0.000 0.000 0.768 85 P CB -0.267 31.434 31.700 0.001 0.000 0.856 86 P HA 0.199 nan 4.420 nan 0.000 0.284 86 P C -0.554 176.750 177.300 0.007 0.000 1.253 86 P CA -0.429 62.672 63.100 0.001 0.000 0.800 86 P CB 0.644 32.344 31.700 -0.001 0.000 0.961 87 N N 2.406 121.112 118.700 0.010 0.000 2.420 87 N HA 0.204 4.966 4.740 0.037 0.000 0.249 87 N C -0.776 174.753 175.510 0.030 0.000 1.033 87 N CA -0.446 52.620 53.050 0.027 0.000 0.944 87 N CB -0.375 38.135 38.487 0.039 0.000 1.113 87 N HN 0.174 nan 8.380 nan 0.000 0.502 88 I N 2.602 123.196 120.570 0.040 0.000 2.363 88 I HA 0.100 4.292 4.170 0.037 0.000 0.292 88 I C 0.661 176.831 176.117 0.090 0.000 1.075 88 I CA 0.008 61.342 61.300 0.056 0.000 1.333 88 I CB 0.369 38.409 38.000 0.067 0.000 1.415 88 I HN 0.375 nan 8.210 nan 0.000 0.502 89 E N 6.792 127.074 120.200 0.137 0.000 2.229 89 E HA 0.236 4.608 4.350 0.037 0.000 0.283 89 E C -0.464 176.240 176.600 0.173 0.000 1.030 89 E CA -0.702 55.802 56.400 0.174 0.000 0.836 89 E CB 0.925 30.788 29.700 0.271 0.000 1.068 89 E HN 0.423 nan 8.360 nan 0.000 0.401 90 K N 1.760 122.237 120.400 0.128 0.000 2.298 90 K HA 0.300 4.642 4.320 0.037 0.000 0.280 90 K C -0.564 176.115 176.600 0.131 0.000 1.032 90 K CA -0.307 56.051 56.287 0.119 0.000 0.958 90 K CB 1.056 33.604 32.500 0.081 0.000 0.978 90 K HN 0.175 nan 8.250 nan 0.000 0.472 91 V N 2.828 122.828 119.914 0.144 0.000 2.638 91 V HA 0.167 4.309 4.120 0.037 0.000 0.306 91 V C -0.378 175.792 176.094 0.127 0.000 1.052 91 V CA -1.017 61.371 62.300 0.147 0.000 0.885 91 V CB 1.862 33.813 31.823 0.212 0.000 0.999 91 V HN 0.678 nan 8.190 nan 0.000 0.424 92 E N 3.987 124.249 120.200 0.103 0.000 2.227 92 E HA 0.459 4.831 4.350 0.037 0.000 0.282 92 E C -0.919 175.739 176.600 0.097 0.000 1.015 92 E CA -0.402 56.052 56.400 0.091 0.000 0.823 92 E CB 2.207 31.947 29.700 0.066 0.000 1.081 92 E HN 0.487 nan 8.360 nan 0.000 0.396 93 L N 4.239 125.522 121.223 0.100 0.000 2.265 93 L HA 0.207 4.569 4.340 0.037 0.000 0.288 93 L C 1.498 178.409 176.870 0.068 0.000 1.058 93 L CA -0.274 54.625 54.840 0.099 0.000 0.809 93 L CB 0.661 42.787 42.059 0.112 0.000 1.179 93 L HN 0.433 nan 8.230 nan 0.000 0.429 94 L N 3.446 124.700 121.223 0.052 0.000 2.341 94 L HA 0.246 4.608 4.340 0.037 0.000 0.214 94 L C 0.776 177.665 176.870 0.032 0.000 1.115 94 L CA 0.374 55.236 54.840 0.036 0.000 0.820 94 L CB -0.087 41.986 42.059 0.023 0.000 0.944 94 L HN 0.774 nan 8.230 nan 0.000 0.452 95 A N -0.670 122.171 122.820 0.035 0.000 2.583 95 A HA 0.795 5.137 4.320 0.037 0.000 0.292 95 A C -1.762 175.844 177.584 0.038 0.000 1.045 95 A CA 0.038 52.093 52.037 0.030 0.000 0.672 95 A CB 0.989 19.999 19.000 0.017 0.000 1.283 95 A HN -0.026 nan 8.150 nan 0.000 0.419 96 A N 0.841 123.684 122.820 0.038 0.000 2.517 96 A HA 0.745 5.087 4.320 0.037 0.000 0.297 96 A C -0.923 176.683 177.584 0.037 0.000 1.050 96 A CA -0.353 51.712 52.037 0.046 0.000 0.694 96 A CB 1.377 20.421 19.000 0.072 0.000 1.277 96 A HN 1.015 nan 8.150 nan 0.000 0.400 97 K N 2.895 123.314 120.400 0.032 0.000 2.265 97 K HA 0.764 5.106 4.320 0.037 0.000 0.267 97 K C -1.640 174.990 176.600 0.050 0.000 0.994 97 K CA -0.367 55.938 56.287 0.030 0.000 0.860 97 K CB 0.710 33.219 32.500 0.015 0.000 1.099 97 K HN 0.700 nan 8.250 nan 0.000 0.448 98 L N 4.365 125.619 121.223 0.051 0.000 2.371 98 L HA 0.522 4.884 4.340 0.037 0.000 0.262 98 L C -1.983 174.913 176.870 0.044 0.000 1.006 98 L CA -2.283 52.595 54.840 0.063 0.000 0.818 98 L CB 2.028 44.127 42.059 0.067 0.000 1.354 98 L HN 0.697 nan 8.230 nan 0.000 0.415 99 P HA 0.108 nan 4.420 nan 0.000 0.269 99 P C 0.013 177.328 177.300 0.025 0.000 1.217 99 P CA -0.251 62.867 63.100 0.030 0.000 0.783 99 P CB 0.730 32.447 31.700 0.029 0.000 0.898 100 A N 1.004 123.835 122.820 0.019 0.000 2.123 100 A HA 0.447 4.789 4.320 0.037 0.000 0.214 100 A C 1.068 178.660 177.584 0.014 0.000 1.152 100 A CA 1.201 53.248 52.037 0.017 0.000 0.728 100 A CB -1.033 17.976 19.000 0.014 0.000 0.814 100 A HN 0.956 nan 8.150 nan 0.000 0.464 101 G N 0.000 108.807 108.800 0.011 0.000 5.446 101 G HA2 0.000 3.982 3.960 0.037 0.000 0.244 101 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 101 G CA 0.000 45.104 45.100 0.007 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925