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 3ofo_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 K N -0.190 120.217 120.400 0.012 0.000 5.384 2 K HA -0.169 4.151 4.320 -0.000 0.000 0.808 2 K C 0.710 177.314 176.600 0.007 0.000 1.522 2 K CA 0.736 57.028 56.287 0.008 0.000 1.573 2 K CB -0.760 31.744 32.500 0.006 0.000 2.342 2 K HN 0.546 nan 8.250 nan 0.000 0.297 3 Q N 1.209 121.013 119.800 0.007 0.000 2.124 3 Q HA -0.262 4.078 4.340 -0.000 0.000 0.215 3 Q C 1.679 177.682 176.000 0.004 0.000 1.015 3 Q CA 2.891 58.698 55.803 0.007 0.000 0.890 3 Q CB -0.344 28.398 28.738 0.006 0.000 0.966 3 Q HN 0.613 nan 8.270 nan 0.000 0.412 4 S N -1.655 114.046 115.700 0.002 0.000 2.383 4 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 4 S C 1.635 176.233 174.600 -0.002 0.000 1.030 4 S CA 1.402 59.603 58.200 0.000 0.000 1.002 4 S CB -0.136 63.064 63.200 -0.000 0.000 0.829 4 S HN 0.405 nan 8.310 nan 0.000 0.467 5 M N 0.542 120.141 119.600 -0.001 0.000 2.476 5 M HA 0.040 4.520 4.480 -0.000 0.000 0.262 5 M C 1.967 178.263 176.300 -0.006 0.000 1.079 5 M CA 1.024 56.322 55.300 -0.004 0.000 1.104 5 M CB -0.745 31.854 32.600 -0.001 0.000 1.409 5 M HN 0.272 nan 8.290 nan 0.000 0.467 6 K N 0.730 121.130 120.400 -0.001 0.000 2.005 6 K HA 0.084 4.403 4.320 -0.000 0.000 0.206 6 K C 1.988 178.586 176.600 -0.002 0.000 1.044 6 K CA 1.195 57.482 56.287 0.001 0.000 0.942 6 K CB -0.063 32.441 32.500 0.007 0.000 0.727 6 K HN 0.184 nan 8.250 nan 0.000 0.439 7 A N 0.992 123.811 122.820 -0.001 0.000 2.070 7 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 7 A C 1.929 179.509 177.584 -0.006 0.000 1.159 7 A CA 1.177 53.213 52.037 -0.001 0.000 0.656 7 A CB -0.415 18.586 19.000 0.001 0.000 0.800 7 A HN 0.257 nan 8.150 nan 0.000 0.453 8 R N -0.884 119.610 120.500 -0.010 0.000 2.081 8 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 8 R C 2.017 178.303 176.300 -0.023 0.000 1.131 8 R CA 1.592 57.683 56.100 -0.016 0.000 0.960 8 R CB -0.166 30.124 30.300 -0.017 0.000 0.856 8 R HN 0.583 nan 8.270 nan 0.000 0.436 9 E N -0.077 120.109 120.200 -0.024 0.000 2.418 9 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 9 E C 1.496 178.079 176.600 -0.028 0.000 1.026 9 E CA 0.406 56.785 56.400 -0.035 0.000 0.862 9 E CB 0.340 30.016 29.700 -0.040 0.000 0.799 9 E HN 0.063 nan 8.360 nan 0.000 0.518 10 V N 0.255 120.159 119.914 -0.016 0.000 2.535 10 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 10 V C 2.212 178.302 176.094 -0.007 0.000 1.045 10 V CA 1.573 63.867 62.300 -0.008 0.000 1.058 10 V CB -0.281 31.541 31.823 -0.001 0.000 0.689 10 V HN 0.176 nan 8.190 nan 0.000 0.461 11 K N -0.015 120.380 120.400 -0.009 0.000 2.288 11 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 11 K C 2.337 178.927 176.600 -0.016 0.000 1.048 11 K CA 0.836 57.120 56.287 -0.005 0.000 0.956 11 K CB 0.040 32.537 32.500 -0.005 0.000 0.746 11 K HN 0.380 nan 8.250 nan 0.000 0.461 12 R N -0.091 120.390 120.500 -0.033 0.000 2.055 12 R HA -0.059 4.281 4.340 -0.000 0.000 0.228 12 R C 2.202 178.473 176.300 -0.048 0.000 1.143 12 R CA 1.436 57.503 56.100 -0.055 0.000 0.945 12 R CB -0.585 29.675 30.300 -0.066 0.000 0.841 12 R HN 0.032 nan 8.270 nan 0.000 0.429 13 V N 1.654 121.548 119.914 -0.034 0.000 2.594 13 V HA -0.221 3.898 4.120 -0.000 0.000 0.253 13 V C 2.354 178.449 176.094 0.000 0.000 1.069 13 V CA 1.676 63.965 62.300 -0.020 0.000 1.082 13 V CB -0.767 31.048 31.823 -0.014 0.000 0.680 13 V HN 0.380 nan 8.190 nan 0.000 0.469 14 A N 0.381 123.204 122.820 0.004 0.000 1.823 14 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 14 A C 2.130 179.741 177.584 0.044 0.000 1.227 14 A CA 1.836 53.886 52.037 0.022 0.000 0.616 14 A CB -0.878 18.135 19.000 0.021 0.000 0.874 14 A HN 0.384 nan 8.150 nan 0.000 0.455 15 L N -0.542 120.714 121.223 0.055 0.000 2.085 15 L HA -0.374 3.966 4.340 -0.000 0.000 0.218 15 L C 3.002 179.942 176.870 0.115 0.000 1.080 15 L CA 1.489 56.401 54.840 0.119 0.000 0.776 15 L CB -0.749 41.340 42.059 0.049 0.000 0.891 15 L HN 0.554 nan 8.230 nan 0.000 0.437 16 A N 0.588 123.420 122.820 0.019 0.000 2.023 16 A HA -0.322 3.998 4.320 -0.000 0.000 0.223 16 A C 1.667 179.320 177.584 0.115 0.000 1.180 16 A CA 2.674 54.716 52.037 0.008 0.000 0.659 16 A CB -0.730 18.260 19.000 -0.015 0.000 0.817 16 A HN 0.756 nan 8.150 nan 0.000 0.466 17 D N -2.089 118.376 120.400 0.109 0.000 2.454 17 D HA 0.078 4.718 4.640 -0.000 0.000 0.219 17 D C 1.585 177.943 176.300 0.097 0.000 1.081 17 D CA 0.478 54.542 54.000 0.106 0.000 0.867 17 D CB -0.195 40.642 40.800 0.061 0.000 1.054 17 D HN 0.422 nan 8.370 nan 0.000 0.500 18 K N -0.027 120.433 120.400 0.100 0.000 2.020 18 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 18 K C 1.055 177.604 176.600 -0.085 0.000 1.050 18 K CA 1.569 57.851 56.287 -0.009 0.000 0.929 18 K CB -0.295 32.211 32.500 0.009 0.000 0.714 18 K HN 0.236 nan 8.250 nan 0.000 0.443 19 Y N -0.486 119.887 120.300 0.121 0.000 2.435 19 Y HA 0.150 4.699 4.550 -0.000 0.000 0.251 19 Y C 1.049 177.083 175.900 0.222 0.000 1.077 19 Y CA -0.633 57.573 58.100 0.176 0.000 1.243 19 Y CB -0.853 37.766 38.460 0.265 0.000 1.107 19 Y HN -0.213 nan 8.280 nan 0.000 0.496 20 F N 0.311 120.385 119.950 0.207 0.000 2.669 20 F HA 0.132 4.659 4.527 -0.000 0.000 0.344 20 F C 1.411 177.250 175.800 0.066 0.000 1.161 20 F CA 0.786 58.847 58.000 0.102 0.000 1.377 20 F CB -0.301 38.739 39.000 0.068 0.000 1.047 20 F HN 0.437 nan 8.300 nan 0.000 0.627 21 A N -0.107 122.798 122.820 0.143 0.000 2.070 21 A HA -0.442 3.878 4.320 -0.000 0.000 0.231 21 A C 1.648 179.252 177.584 0.033 0.000 0.501 21 A CA 2.083 54.163 52.037 0.073 0.000 1.119 21 A CB -1.836 17.218 19.000 0.091 0.000 1.430 21 A HN 0.737 nan 8.150 nan 0.000 0.706 22 K N -0.286 120.146 120.400 0.054 0.000 2.217 22 K HA 0.254 4.574 4.320 -0.000 0.000 0.186 22 K C 1.779 178.378 176.600 -0.000 0.000 1.082 22 K CA 1.232 57.533 56.287 0.023 0.000 1.075 22 K CB -0.462 32.051 32.500 0.023 0.000 1.448 22 K HN 0.400 nan 8.250 nan 0.000 0.464 23 R N -0.239 120.272 120.500 0.017 0.000 2.159 23 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 23 R C 2.113 178.371 176.300 -0.069 0.000 1.131 23 R CA 1.255 57.357 56.100 0.004 0.000 0.982 23 R CB -0.500 29.840 30.300 0.066 0.000 0.868 23 R HN 0.526 nan 8.270 nan 0.000 0.453 24 A N 1.655 124.370 122.820 -0.174 0.000 2.015 24 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 24 A C 1.912 179.330 177.584 -0.277 0.000 1.163 24 A CA 1.500 53.264 52.037 -0.455 0.000 0.646 24 A CB -0.434 17.862 19.000 -1.173 0.000 0.806 24 A HN 0.587 nan 8.150 nan 0.000 0.448 25 E N 0.025 120.135 120.200 -0.150 0.000 2.136 25 E HA -0.214 4.136 4.350 -0.000 0.000 0.202 25 E C -0.037 176.519 176.600 -0.073 0.000 1.019 25 E CA 1.077 57.425 56.400 -0.086 0.000 0.819 25 E CB -0.758 28.916 29.700 -0.043 0.000 0.739 25 E HN 0.445 nan 8.360 nan 0.000 0.458 26 L N 2.012 123.196 121.223 -0.065 0.000 2.536 26 L HA 0.091 4.431 4.340 -0.000 0.000 0.282 26 L C 0.392 177.235 176.870 -0.044 0.000 1.174 26 L CA 0.876 55.695 54.840 -0.034 0.000 0.989 26 L CB 0.194 42.246 42.059 -0.012 0.000 1.311 26 L HN 0.402 nan 8.230 nan 0.000 0.455 27 K N 0.643 121.020 120.400 -0.038 0.000 1.305 27 K HA 0.110 4.430 4.320 -0.000 0.000 0.090 27 K C 0.976 177.556 176.600 -0.032 0.000 2.287 27 K CA 0.506 56.769 56.287 -0.039 0.000 0.971 27 K CB -0.906 31.548 32.500 -0.077 0.000 2.508 27 K HN 0.077 nan 8.250 nan 0.000 0.327 28 A N 1.611 124.411 122.820 -0.032 0.000 1.855 28 A HA 0.210 4.530 4.320 -0.000 0.000 0.215 28 A C 2.106 179.687 177.584 -0.006 0.000 1.191 28 A CA 1.745 53.770 52.037 -0.020 0.000 0.613 28 A CB -0.570 18.419 19.000 -0.020 0.000 0.829 28 A HN 0.285 nan 8.150 nan 0.000 0.442 29 I N -1.186 119.387 120.570 0.005 0.000 2.339 29 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 29 I C 2.153 178.293 176.117 0.038 0.000 1.096 29 I CA 0.527 61.841 61.300 0.023 0.000 1.408 29 I CB -0.173 37.845 38.000 0.031 0.000 1.092 29 I HN 0.190 nan 8.210 nan 0.000 0.423 30 I N 0.623 121.219 120.570 0.043 0.000 2.194 30 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 30 I C 1.589 177.718 176.117 0.020 0.000 1.093 30 I CA 1.656 62.997 61.300 0.069 0.000 1.355 30 I CB -0.304 37.731 38.000 0.057 0.000 1.046 30 I HN 0.016 nan 8.210 nan 0.000 0.413 31 S N -0.320 115.374 115.700 -0.010 0.000 2.484 31 S HA 0.295 4.765 4.470 -0.000 0.000 0.242 31 S C -0.370 174.208 174.600 -0.037 0.000 1.158 31 S CA -0.435 57.743 58.200 -0.038 0.000 1.162 31 S CB -0.020 63.158 63.200 -0.036 0.000 0.850 31 S HN 0.390 nan 8.310 nan 0.000 0.477 32 D N -0.755 119.627 120.400 -0.030 0.000 2.622 32 D HA 0.239 4.879 4.640 -0.000 0.000 0.255 32 D C -0.528 175.759 176.300 -0.022 0.000 1.246 32 D CA -0.658 53.326 54.000 -0.027 0.000 0.795 32 D CB 1.318 42.109 40.800 -0.014 0.000 1.369 32 D HN -0.123 nan 8.370 nan 0.000 0.425 33 V N 3.272 123.173 119.914 -0.022 0.000 3.009 33 V HA -0.052 4.068 4.120 -0.000 0.000 0.267 33 V C 0.013 176.109 176.094 0.003 0.000 0.967 33 V CA 1.135 63.425 62.300 -0.017 0.000 1.157 33 V CB -1.079 30.738 31.823 -0.010 0.000 0.806 33 V HN 0.482 nan 8.190 nan 0.000 0.452 34 N N 2.428 121.130 118.700 0.004 0.000 2.527 34 N HA 0.386 5.126 4.740 -0.000 0.000 0.279 34 N C 0.018 175.575 175.510 0.080 0.000 1.571 34 N CA 0.381 53.468 53.050 0.062 0.000 0.858 34 N CB 1.468 40.020 38.487 0.108 0.000 1.422 34 N HN 0.669 nan 8.380 nan 0.000 0.491 41 W N 4.520 125.817 121.300 -0.004 0.000 2.879 41 W HA 0.109 4.769 4.660 -0.000 0.000 0.388 41 W C 0.540 177.056 176.519 -0.004 0.000 1.315 41 W CA -0.431 56.912 57.345 -0.003 0.000 1.400 41 W CB -0.247 29.211 29.460 -0.004 0.000 1.537 41 W HN 0.596 nan 8.180 nan 0.000 0.554 42 N N 3.596 122.330 118.700 0.056 0.000 2.364 42 N HA -0.196 4.544 4.740 -0.000 0.000 0.183 42 N C 1.731 177.262 175.510 0.035 0.000 1.022 42 N CA 1.360 54.407 53.050 -0.004 0.000 0.883 42 N CB -0.189 38.298 38.487 -0.000 0.000 0.965 42 N HN 0.560 nan 8.380 nan 0.000 0.438 43 A N -0.032 122.846 122.820 0.098 0.000 2.276 43 A HA 0.020 4.340 4.320 -0.000 0.000 0.205 43 A C 1.835 179.472 177.584 0.088 0.000 1.234 43 A CA 1.011 53.101 52.037 0.089 0.000 0.797 43 A CB -0.904 18.157 19.000 0.102 0.000 0.769 43 A HN 0.246 nan 8.150 nan 0.000 0.491 44 V N -2.947 117.009 119.914 0.070 0.000 2.325 44 V HA -0.015 4.105 4.120 -0.000 0.000 0.229 44 V C 1.961 178.065 176.094 0.017 0.000 1.062 44 V CA 0.988 63.319 62.300 0.052 0.000 1.039 44 V CB -1.235 30.592 31.823 0.006 0.000 0.667 44 V HN 0.329 nan 8.190 nan 0.000 0.474 45 L N 0.079 121.296 121.223 -0.010 0.000 2.633 45 L HA 0.080 4.420 4.340 -0.000 0.000 0.235 45 L C 2.031 178.902 176.870 0.001 0.000 1.163 45 L CA 1.413 56.247 54.840 -0.010 0.000 0.859 45 L CB -1.262 40.783 42.059 -0.023 0.000 0.973 45 L HN 0.309 nan 8.230 nan 0.000 0.451 46 K N -0.530 119.877 120.400 0.010 0.000 2.099 46 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 46 K C 1.831 178.444 176.600 0.022 0.000 1.047 46 K CA 0.945 57.242 56.287 0.016 0.000 0.963 46 K CB -0.589 31.923 32.500 0.021 0.000 0.759 46 K HN 0.369 nan 8.250 nan 0.000 0.451 47 L N 1.979 123.219 121.223 0.028 0.000 2.651 47 L HA -0.131 4.209 4.340 -0.000 0.000 0.236 47 L C 0.596 177.483 176.870 0.030 0.000 1.173 47 L CA 0.423 55.282 54.840 0.032 0.000 0.843 47 L CB -0.064 42.018 42.059 0.038 0.000 0.964 47 L HN 0.069 nan 8.230 nan 0.000 0.454 48 Q N 1.131 120.945 119.800 0.024 0.000 2.613 48 Q HA 0.035 4.375 4.340 -0.000 0.000 0.228 48 Q C -0.250 175.770 176.000 0.034 0.000 1.318 48 Q CA 0.391 56.213 55.803 0.032 0.000 0.907 48 Q CB -0.431 28.324 28.738 0.028 0.000 1.593 48 Q HN 0.298 nan 8.270 nan 0.000 0.559 49 T N 1.032 115.605 114.554 0.031 0.000 3.905 49 T HA 0.397 4.747 4.350 -0.000 0.000 0.227 49 T C -0.464 174.225 174.700 -0.018 0.000 1.055 49 T CA -0.576 61.530 62.100 0.010 0.000 1.607 49 T CB -0.676 68.197 68.868 0.008 0.000 0.781 49 T HN 0.297 nan 8.240 nan 0.000 0.639 50 L N 1.532 122.736 121.223 -0.032 0.000 2.325 50 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 50 L C -1.321 175.384 176.870 -0.275 0.000 1.023 50 L CA -2.690 52.041 54.840 -0.182 0.000 0.811 50 L CB 1.599 43.570 42.059 -0.146 0.000 1.249 50 L HN -0.006 nan 8.230 nan 0.000 0.431 51 P HA -0.348 nan 4.420 nan 0.000 0.235 51 P C 0.812 178.009 177.300 -0.173 0.000 1.024 51 P CA 2.057 65.004 63.100 -0.255 0.000 1.059 51 P CB 0.097 31.612 31.700 -0.309 0.000 0.714 52 R N -4.375 116.002 120.500 -0.204 0.000 1.285 52 R HA -0.105 4.235 4.340 -0.000 0.000 0.097 52 R C 1.021 177.199 176.300 -0.203 0.000 0.899 52 R CA 1.664 57.667 56.100 -0.162 0.000 1.950 52 R CB -2.115 28.122 30.300 -0.105 0.000 0.590 52 R HN 0.048 nan 8.270 nan 0.000 0.685 53 D N 0.688 120.985 120.400 -0.172 0.000 2.263 53 D HA -0.003 4.637 4.640 -0.000 0.000 0.208 53 D C 0.354 176.512 176.300 -0.237 0.000 0.971 53 D CA 1.505 55.406 54.000 -0.165 0.000 0.867 53 D CB -0.179 40.557 40.800 -0.105 0.000 0.929 53 D HN 0.222 nan 8.370 nan 0.000 0.492 54 S N 0.138 115.653 115.700 -0.309 0.000 3.355 54 S HA 0.243 4.713 4.470 -0.000 0.000 0.293 54 S C -0.285 173.716 174.600 -1.000 0.000 1.197 54 S CA -0.193 57.757 58.200 -0.418 0.000 1.117 54 S CB -0.704 62.284 63.200 -0.354 0.000 1.587 54 S HN 0.072 nan 8.310 nan 0.000 0.536 55 S N 4.222 119.464 115.700 -0.764 0.000 2.583 55 S HA 0.421 4.891 4.470 -0.000 0.000 0.294 55 S C -2.343 172.064 174.600 -0.322 0.000 1.121 55 S CA -0.949 56.738 58.200 -0.855 0.000 0.910 55 S CB 1.339 64.159 63.200 -0.632 0.000 1.102 55 S HN 0.353 nan 8.310 nan 0.000 0.451 56 P HA -0.083 nan 4.420 nan 0.000 0.215 56 P C 1.215 178.481 177.300 -0.056 0.000 1.157 56 P CA 1.587 64.662 63.100 -0.041 0.000 0.868 56 P CB -0.329 31.398 31.700 0.045 0.000 0.788 57 S N -0.950 114.721 115.700 -0.049 0.000 2.603 57 S HA 0.017 4.487 4.470 -0.000 0.000 0.229 57 S C 1.838 176.396 174.600 -0.070 0.000 0.972 57 S CA 0.304 58.478 58.200 -0.043 0.000 0.935 57 S CB -0.646 62.544 63.200 -0.017 0.000 0.769 57 S HN 0.046 nan 8.310 nan 0.000 0.536 58 R N 0.390 120.830 120.500 -0.101 0.000 2.312 58 R HA 0.330 4.670 4.340 -0.000 0.000 0.205 58 R C 0.350 176.593 176.300 -0.095 0.000 0.904 58 R CA 0.064 56.102 56.100 -0.104 0.000 1.052 58 R CB 0.077 30.295 30.300 -0.138 0.000 1.014 58 R HN 0.315 nan 8.270 nan 0.000 0.503 59 Q N -0.754 118.991 119.800 -0.092 0.000 2.443 59 Q HA 0.128 4.468 4.340 -0.000 0.000 0.232 59 Q C 0.665 176.599 176.000 -0.110 0.000 1.026 59 Q CA 0.254 56.000 55.803 -0.094 0.000 0.924 59 Q CB 1.266 29.953 28.738 -0.085 0.000 1.256 59 Q HN -0.090 nan 8.270 nan 0.000 0.519 60 R N 0.873 121.288 120.500 -0.141 0.000 2.197 60 R HA 0.259 4.599 4.340 -0.000 0.000 0.188 60 R C -0.787 175.332 176.300 -0.300 0.000 1.015 60 R CA 0.660 56.653 56.100 -0.179 0.000 1.132 60 R CB 0.302 30.511 30.300 -0.151 0.000 1.134 60 R HN 0.891 nan 8.270 nan 0.000 0.560 61 N N 0.269 118.733 118.700 -0.392 0.000 2.787 61 N HA -0.110 4.630 4.740 -0.000 0.000 0.265 61 N C -1.536 173.426 175.510 -0.912 0.000 1.341 61 N CA 0.164 52.714 53.050 -0.833 0.000 1.009 61 N CB -0.128 37.711 38.487 -1.081 0.000 0.945 61 N HN 0.200 nan 8.380 nan 0.000 0.500 62 R N 1.194 121.381 120.500 -0.522 0.000 2.589 62 R HA 0.425 4.765 4.340 -0.000 0.000 0.293 62 R C -0.001 176.420 176.300 0.201 0.000 0.963 62 R CA -0.661 55.350 56.100 -0.148 0.000 0.905 62 R CB 1.749 32.020 30.300 -0.048 0.000 1.144 62 R HN 0.505 nan 8.270 nan 0.000 0.459 63 C N 3.751 123.286 119.300 0.391 0.000 1.798 63 C HA -0.084 4.376 4.460 -0.000 0.000 0.435 63 C C 2.123 177.257 174.990 0.240 0.000 1.503 63 C CA 0.253 59.486 59.018 0.358 0.000 1.518 63 C CB -0.816 27.042 27.740 0.197 0.000 2.822 63 C HN 0.880 nan 8.230 nan 0.000 0.608 64 R N 3.102 123.758 120.500 0.260 0.000 2.139 64 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 64 R C 2.193 178.552 176.300 0.099 0.000 1.145 64 R CA 2.343 58.543 56.100 0.167 0.000 0.976 64 R CB -0.191 30.197 30.300 0.147 0.000 0.866 64 R HN 0.928 nan 8.270 nan 0.000 0.449 65 Q N -1.850 118.000 119.800 0.084 0.000 2.259 65 Q HA 0.003 4.343 4.340 -0.000 0.000 0.201 65 Q C 1.740 177.771 176.000 0.052 0.000 0.938 65 Q CA 1.562 57.398 55.803 0.055 0.000 0.872 65 Q CB 0.594 29.356 28.738 0.039 0.000 0.971 65 Q HN 0.592 nan 8.270 nan 0.000 0.494 66 T N -4.221 110.371 114.554 0.062 0.000 2.988 66 T HA 0.283 4.633 4.350 -0.000 0.000 0.240 66 T C 1.452 176.186 174.700 0.057 0.000 1.014 66 T CA 1.030 63.162 62.100 0.053 0.000 1.155 66 T CB 0.612 69.511 68.868 0.051 0.000 0.872 66 T HN 0.365 nan 8.240 nan 0.000 0.440 67 G N 1.240 110.086 108.800 0.077 0.000 2.428 67 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.199 67 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.199 67 G C 0.245 175.188 174.900 0.072 0.000 1.005 67 G CA -0.087 45.051 45.100 0.063 0.000 0.671 67 G HN 0.691 nan 8.290 nan 0.000 0.485 68 R N 1.828 122.380 120.500 0.088 0.000 2.504 68 R HA 0.106 4.446 4.340 -0.000 0.000 0.302 68 R C -1.526 174.853 176.300 0.133 0.000 0.893 68 R CA 0.342 56.506 56.100 0.107 0.000 1.138 68 R CB 0.568 30.934 30.300 0.110 0.000 0.880 68 R HN 0.172 nan 8.270 nan 0.000 0.415 69 P HA 0.025 nan 4.420 nan 0.000 0.249 69 P C -0.622 176.703 177.300 0.042 0.000 1.229 69 P CA 0.687 63.821 63.100 0.058 0.000 0.788 69 P CB 0.320 32.061 31.700 0.068 0.000 1.072 70 H N -1.745 117.368 119.070 0.071 0.000 2.710 70 H HA 0.398 4.954 4.556 -0.000 0.000 0.361 70 H C 1.306 176.708 175.328 0.123 0.000 1.175 70 H CA -0.065 56.034 56.048 0.084 0.000 1.206 70 H CB 1.765 31.558 29.762 0.051 0.000 1.750 70 H HN 0.014 nan 8.280 nan 0.000 0.553 71 G N 1.391 110.324 108.800 0.221 0.000 2.257 71 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 71 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 71 G C 0.386 175.382 174.900 0.160 0.000 0.984 71 G CA 0.539 45.735 45.100 0.160 0.000 0.626 71 G HN 0.569 nan 8.290 nan 0.000 0.540 72 F N 0.649 120.623 119.950 0.040 0.000 2.637 72 F HA 0.357 4.884 4.527 -0.000 0.000 0.372 72 F C 0.685 176.518 175.800 0.055 0.000 1.107 72 F CA 0.686 58.709 58.000 0.039 0.000 1.325 72 F CB 0.266 39.273 39.000 0.012 0.000 1.016 72 F HN 0.138 nan 8.300 nan 0.000 0.593 73 L N 7.435 128.372 121.223 -0.476 0.000 2.406 73 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 73 L C 0.901 177.544 176.870 -0.378 0.000 0.980 73 L CA -0.972 53.741 54.840 -0.213 0.000 0.831 73 L CB 1.749 43.824 42.059 0.025 0.000 1.253 73 L HN 0.672 nan 8.230 nan 0.000 0.406 74 R N 1.417 121.855 120.500 -0.102 0.000 2.080 74 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 74 R C 1.679 177.896 176.300 -0.139 0.000 1.137 74 R CA 1.279 57.364 56.100 -0.025 0.000 0.943 74 R CB -0.164 30.173 30.300 0.062 0.000 0.846 74 R HN 0.446 nan 8.270 nan 0.000 0.431 75 K N 0.467 120.727 120.400 -0.233 0.000 2.077 75 K HA -0.176 4.144 4.320 -0.000 0.000 0.213 75 K C 1.764 178.018 176.600 -0.577 0.000 1.051 75 K CA 1.896 57.878 56.287 -0.508 0.000 0.929 75 K CB -0.320 31.642 32.500 -0.898 0.000 0.715 75 K HN 0.155 nan 8.250 nan 0.000 0.451 76 F N -2.415 117.450 119.950 -0.143 0.000 2.559 76 F HA 0.287 4.814 4.527 -0.000 0.000 0.286 76 F C 1.604 177.309 175.800 -0.158 0.000 1.108 76 F CA 0.349 58.270 58.000 -0.133 0.000 1.436 76 F CB 0.350 39.269 39.000 -0.134 0.000 1.130 76 F HN 0.216 nan 8.300 nan 0.000 0.584 77 G N 1.205 109.924 108.800 -0.135 0.000 2.141 77 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 77 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 77 G C -0.175 174.624 174.900 -0.167 0.000 0.982 77 G CA 0.197 45.203 45.100 -0.156 0.000 0.662 77 G HN 0.265 nan 8.290 nan 0.000 0.527 78 L N -0.508 120.553 121.223 -0.271 0.000 2.230 78 L HA 0.812 5.152 4.340 -0.000 0.000 0.255 78 L C 0.362 177.110 176.870 -0.202 0.000 1.039 78 L CA -1.176 53.589 54.840 -0.125 0.000 0.846 78 L CB 1.918 43.946 42.059 -0.050 0.000 1.419 78 L HN 0.032 nan 8.230 nan 0.000 0.435 79 S N -0.616 115.070 115.700 -0.023 0.000 2.462 79 S HA 0.239 4.709 4.470 -0.000 0.000 0.294 79 S C 0.804 175.391 174.600 -0.022 0.000 1.144 79 S CA -0.733 57.479 58.200 0.020 0.000 1.088 79 S CB 1.548 64.819 63.200 0.119 0.000 1.009 79 S HN 0.683 nan 8.310 nan 0.000 0.484 80 R N 3.141 123.625 120.500 -0.027 0.000 2.279 80 R HA -0.255 4.085 4.340 -0.000 0.000 0.264 80 R C 1.392 177.659 176.300 -0.056 0.000 1.138 80 R CA 2.200 58.268 56.100 -0.053 0.000 0.981 80 R CB -1.119 29.172 30.300 -0.016 0.000 0.909 80 R HN 0.645 nan 8.270 nan 0.000 0.462 81 I N 0.962 121.519 120.570 -0.022 0.000 2.053 81 I HA -0.299 3.871 4.170 -0.000 0.000 0.236 81 I C 2.368 178.461 176.117 -0.040 0.000 1.038 81 I CA 1.766 63.053 61.300 -0.021 0.000 1.304 81 I CB -0.527 37.473 38.000 -0.000 0.000 1.023 81 I HN 0.220 nan 8.210 nan 0.000 0.395 82 K N 0.547 120.927 120.400 -0.034 0.000 2.148 82 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 82 K C 2.073 178.623 176.600 -0.084 0.000 1.050 82 K CA 0.781 57.043 56.287 -0.042 0.000 0.942 82 K CB -0.614 31.875 32.500 -0.018 0.000 0.724 82 K HN 0.211 nan 8.250 nan 0.000 0.446 83 V N 1.489 121.326 119.914 -0.128 0.000 2.392 83 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 83 V C 2.648 178.594 176.094 -0.248 0.000 1.059 83 V CA 2.045 64.197 62.300 -0.248 0.000 1.051 83 V CB -0.384 31.223 31.823 -0.360 0.000 0.658 83 V HN 0.347 nan 8.190 nan 0.000 0.455 84 R N -0.484 119.917 120.500 -0.164 0.000 2.075 84 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 84 R C 2.222 178.467 176.300 -0.091 0.000 1.114 84 R CA 1.139 57.162 56.100 -0.128 0.000 0.972 84 R CB -0.174 30.073 30.300 -0.087 0.000 0.869 84 R HN 0.459 nan 8.270 nan 0.000 0.437 85 E N 0.990 121.147 120.200 -0.071 0.000 2.038 85 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 85 E C 1.948 178.519 176.600 -0.048 0.000 1.000 85 E CA 1.641 58.012 56.400 -0.048 0.000 0.803 85 E CB -0.432 29.247 29.700 -0.034 0.000 0.750 85 E HN 0.501 nan 8.360 nan 0.000 0.448 86 A N 1.416 124.201 122.820 -0.058 0.000 2.015 86 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 86 A C 2.405 179.956 177.584 -0.055 0.000 1.163 86 A CA 1.757 53.766 52.037 -0.047 0.000 0.646 86 A CB -0.462 18.512 19.000 -0.043 0.000 0.806 86 A HN 0.261 nan 8.150 nan 0.000 0.448 87 A N -0.800 121.967 122.820 -0.089 0.000 1.877 87 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 87 A C 1.939 179.494 177.584 -0.047 0.000 1.186 87 A CA 1.987 53.973 52.037 -0.085 0.000 0.620 87 A CB -0.439 18.481 19.000 -0.132 0.000 0.822 87 A HN 0.387 nan 8.150 nan 0.000 0.443 88 M N -0.525 119.049 119.600 -0.043 0.000 2.630 88 M HA 0.050 4.530 4.480 -0.000 0.000 0.254 88 M C 1.493 177.782 176.300 -0.018 0.000 1.092 88 M CA 0.819 56.103 55.300 -0.027 0.000 1.087 88 M CB -0.960 31.625 32.600 -0.026 0.000 1.453 88 M HN 0.364 nan 8.290 nan 0.000 0.509 89 R N -1.167 119.322 120.500 -0.018 0.000 2.397 89 R HA 0.375 4.715 4.340 -0.000 0.000 0.241 89 R C 1.152 177.448 176.300 -0.006 0.000 0.914 89 R CA 0.443 56.537 56.100 -0.011 0.000 1.071 89 R CB 0.630 30.924 30.300 -0.010 0.000 1.116 89 R HN 0.457 nan 8.270 nan 0.000 0.524 90 G N 1.232 110.028 108.800 -0.006 0.000 3.138 90 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.247 90 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.247 90 G C 0.204 175.106 174.900 0.002 0.000 1.642 90 G CA 0.073 45.173 45.100 0.001 0.000 1.087 90 G HN 0.230 nan 8.290 nan 0.000 0.558 91 E N -0.333 119.871 120.200 0.006 0.000 4.340 91 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 91 E C 1.211 177.826 176.600 0.025 0.000 1.304 91 E CA 2.197 58.603 56.400 0.010 0.000 2.260 91 E CB -1.367 28.331 29.700 -0.003 0.000 1.882 91 E HN 0.958 nan 8.360 nan 0.000 0.326 92 I N 4.760 125.344 120.570 0.024 0.000 2.294 92 I HA 0.120 4.290 4.170 -0.000 0.000 0.295 92 I C -2.199 173.960 176.117 0.069 0.000 1.098 92 I CA -1.586 59.756 61.300 0.069 0.000 1.277 92 I CB 0.440 38.468 38.000 0.047 0.000 1.434 92 I HN -0.039 nan 8.210 nan 0.000 0.498 93 P HA 0.060 nan 4.420 nan 0.000 0.266 93 P C 0.978 178.312 177.300 0.056 0.000 1.195 93 P CA 0.469 63.598 63.100 0.049 0.000 0.768 93 P CB 0.749 32.471 31.700 0.038 0.000 0.838 94 G N 1.323 110.148 108.800 0.041 0.000 2.257 94 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 94 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 94 G C -0.075 174.855 174.900 0.050 0.000 0.984 94 G CA 0.175 45.298 45.100 0.038 0.000 0.626 94 G HN 0.597 nan 8.290 nan 0.000 0.540 95 L N 0.888 122.151 121.223 0.066 0.000 2.326 95 L HA 0.799 5.139 4.340 -0.000 0.000 0.278 95 L C 0.054 176.946 176.870 0.037 0.000 1.092 95 L CA -0.037 54.846 54.840 0.071 0.000 0.810 95 L CB 1.062 43.178 42.059 0.096 0.000 1.153 95 L HN 0.637 nan 8.230 nan 0.000 0.439 96 K N 2.479 122.901 120.400 0.037 0.000 2.615 96 K HA 0.488 4.808 4.320 -0.000 0.000 0.291 96 K C -1.531 175.094 176.600 0.043 0.000 1.017 96 K CA -0.842 55.463 56.287 0.029 0.000 0.882 96 K CB 0.684 33.202 32.500 0.030 0.000 1.522 96 K HN 0.321 nan 8.250 nan 0.000 0.412 97 K N 0.999 121.423 120.400 0.040 0.000 2.383 97 K HA 0.495 4.815 4.320 -0.000 0.000 0.286 97 K C -0.359 176.297 176.600 0.094 0.000 1.051 97 K CA -0.153 56.169 56.287 0.058 0.000 0.974 97 K CB 1.080 33.601 32.500 0.035 0.000 0.968 97 K HN 0.633 nan 8.250 nan 0.000 0.475 98 A N 2.260 125.177 122.820 0.161 0.000 2.247 98 A HA 0.769 5.089 4.320 -0.000 0.000 0.313 98 A C -0.601 177.170 177.584 0.311 0.000 1.109 98 A CA -0.502 51.688 52.037 0.256 0.000 0.890 98 A CB 0.906 20.090 19.000 0.306 0.000 1.239 98 A HN 0.724 nan 8.150 nan 0.000 0.506 99 S N -2.180 113.796 115.700 0.461 0.000 2.608 99 S HA 0.620 5.090 4.470 -0.000 0.000 0.285 99 S C -1.037 173.817 174.600 0.423 0.000 1.108 99 S CA -0.296 58.022 58.200 0.198 0.000 0.858 99 S CB -0.145 63.060 63.200 0.008 0.000 1.077 99 S HN 2.127 nan 8.310 nan 0.000 0.450 100 W N 0.000 121.302 121.300 0.004 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.004 0.000 1.226 100 W CB 0.000 29.463 29.460 0.005 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535