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 3kuy_1_B DATA FIRST_RESID 21 DATA SEQUENCE VLRDNIQGIT KPAIRRLARR GGVKRISGLI YEETRGVLKV FLENVIRDAV DATA SEQUENCE TYTEHAKRKT VTAMDVVYAL KRQGRTLYGF GG 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.093 176.094 -0.001 0.000 1.182 21 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 21 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 22 L N -0.240 120.983 121.223 -0.000 0.000 2.499 22 L HA 0.762 5.102 4.340 0.000 0.000 0.281 22 L C 0.164 177.034 176.870 0.000 0.000 1.234 22 L CA 0.150 54.990 54.840 0.000 0.000 0.839 22 L CB -0.374 41.685 42.059 0.001 0.000 1.104 22 L HN 0.710 nan 8.230 nan 0.000 0.500 23 R N -0.200 120.301 120.500 0.001 0.000 2.629 23 R HA 0.362 4.702 4.340 0.000 0.000 0.266 23 R C -1.412 174.890 176.300 0.004 0.000 1.051 23 R CA -0.587 55.514 56.100 0.002 0.000 0.895 23 R CB 1.400 31.700 30.300 0.000 0.000 1.246 23 R HN 0.847 nan 8.270 nan 0.000 0.459 24 D N 1.660 122.063 120.400 0.005 0.000 2.372 24 D HA 0.028 4.668 4.640 0.000 0.000 0.243 24 D C 0.380 176.685 176.300 0.009 0.000 1.121 24 D CA -0.006 53.998 54.000 0.008 0.000 0.898 24 D CB 0.979 41.785 40.800 0.010 0.000 1.202 24 D HN 0.452 nan 8.370 nan 0.000 0.428 25 N N 1.193 119.899 118.700 0.010 0.000 2.188 25 N HA -0.123 4.617 4.740 0.000 0.000 0.184 25 N C 1.700 177.219 175.510 0.015 0.000 1.018 25 N CA 0.351 53.408 53.050 0.012 0.000 0.858 25 N CB -0.074 38.420 38.487 0.012 0.000 0.989 25 N HN 0.411 nan 8.380 nan 0.000 0.426 26 I N 1.863 122.444 120.570 0.018 0.000 2.454 26 I HA -0.180 3.990 4.170 0.000 0.000 0.254 26 I C 1.713 177.844 176.117 0.023 0.000 1.156 26 I CA 1.244 62.558 61.300 0.023 0.000 1.433 26 I CB -0.107 37.908 38.000 0.025 0.000 1.082 26 I HN 0.022 nan 8.210 nan 0.000 0.432 27 Q N 0.099 119.909 119.800 0.017 0.000 2.378 27 Q HA 0.067 4.407 4.340 0.000 0.000 0.205 27 Q C 2.170 178.175 176.000 0.008 0.000 0.954 27 Q CA 1.028 56.840 55.803 0.014 0.000 0.901 27 Q CB -0.605 28.138 28.738 0.009 0.000 0.981 27 Q HN 0.624 nan 8.270 nan 0.000 0.483 28 G N 0.914 109.720 108.800 0.010 0.000 2.443 28 G HA2 -0.110 3.850 3.960 0.000 0.000 0.219 28 G HA3 -0.110 3.850 3.960 0.000 0.000 0.219 28 G C 0.828 175.733 174.900 0.009 0.000 1.131 28 G CA -0.059 45.045 45.100 0.007 0.000 0.775 28 G HN 0.194 nan 8.290 nan 0.000 0.547 29 I N 3.295 123.875 120.570 0.017 0.000 2.471 29 I HA 0.116 4.286 4.170 0.000 0.000 0.294 29 I C 1.037 177.168 176.117 0.022 0.000 1.123 29 I CA -0.198 61.115 61.300 0.022 0.000 1.336 29 I CB -0.898 37.121 38.000 0.031 0.000 1.430 29 I HN 0.018 nan 8.210 nan 0.000 0.533 30 T N 2.173 116.732 114.554 0.009 0.000 2.902 30 T HA 0.264 4.615 4.350 0.000 0.000 0.280 30 T C 1.208 175.894 174.700 -0.023 0.000 0.992 30 T CA -0.766 61.325 62.100 -0.015 0.000 1.015 30 T CB 2.126 70.978 68.868 -0.026 0.000 1.044 30 T HN 0.625 nan 8.240 nan 0.000 0.520 31 K N 1.077 121.410 120.400 -0.112 0.000 2.015 31 K HA -0.115 4.205 4.320 0.000 0.000 0.216 31 K C -0.871 175.666 176.600 -0.105 0.000 1.052 31 K CA 1.766 57.899 56.287 -0.256 0.000 0.937 31 K CB -1.399 30.763 32.500 -0.564 0.000 0.719 31 K HN 0.432 nan 8.250 nan 0.000 0.446 32 P HA -0.158 nan 4.420 nan 0.000 0.216 32 P C 0.947 178.253 177.300 0.010 0.000 1.150 32 P CA 2.004 65.086 63.100 -0.031 0.000 0.843 32 P CB -0.107 31.574 31.700 -0.033 0.000 0.787 33 A N -0.618 122.209 122.820 0.012 0.000 1.877 33 A HA -0.182 4.138 4.320 0.000 0.000 0.216 33 A C 2.212 179.825 177.584 0.048 0.000 1.186 33 A CA 1.581 53.633 52.037 0.025 0.000 0.620 33 A CB -1.639 17.373 19.000 0.019 0.000 0.822 33 A HN 0.121 nan 8.150 nan 0.000 0.443 34 I N -0.970 119.651 120.570 0.085 0.000 2.286 34 I HA -0.235 3.935 4.170 0.000 0.000 0.248 34 I C 2.660 178.857 176.117 0.134 0.000 1.115 34 I CA 1.578 62.952 61.300 0.124 0.000 1.392 34 I CB -0.296 37.843 38.000 0.232 0.000 1.065 34 I HN 0.388 nan 8.210 nan 0.000 0.418 35 R N 1.284 121.887 120.500 0.172 0.000 2.081 35 R HA -0.161 4.179 4.340 0.000 0.000 0.235 35 R C 2.463 178.806 176.300 0.071 0.000 1.131 35 R CA 1.469 57.660 56.100 0.151 0.000 0.960 35 R CB -0.107 30.274 30.300 0.136 0.000 0.856 35 R HN 0.257 nan 8.270 nan 0.000 0.436 36 R N 0.259 120.788 120.500 0.049 0.000 2.081 36 R HA -0.104 4.236 4.340 0.000 0.000 0.235 36 R C 2.463 178.774 176.300 0.018 0.000 1.131 36 R CA 1.580 57.696 56.100 0.027 0.000 0.960 36 R CB -0.475 29.837 30.300 0.020 0.000 0.856 36 R HN 0.265 nan 8.270 nan 0.000 0.436 37 L N 0.369 121.602 121.223 0.018 0.000 1.990 37 L HA -0.234 4.106 4.340 0.000 0.000 0.213 37 L C 2.722 179.589 176.870 -0.005 0.000 1.072 37 L CA 1.548 56.389 54.840 0.001 0.000 0.755 37 L CB -0.663 41.393 42.059 -0.004 0.000 0.889 37 L HN 0.259 nan 8.230 nan 0.000 0.432 38 A N -0.554 122.267 122.820 0.001 0.000 1.978 38 A HA -0.201 4.119 4.320 0.000 0.000 0.220 38 A C 2.366 179.947 177.584 -0.005 0.000 1.170 38 A CA 1.405 53.436 52.037 -0.010 0.000 0.636 38 A CB -0.402 18.592 19.000 -0.011 0.000 0.810 38 A HN 0.271 nan 8.150 nan 0.000 0.448 39 R N -0.691 119.812 120.500 0.005 0.000 2.062 39 R HA -0.070 4.270 4.340 0.000 0.000 0.231 39 R C 2.292 178.591 176.300 -0.002 0.000 1.136 39 R CA 1.532 57.635 56.100 0.004 0.000 0.948 39 R CB -0.801 29.505 30.300 0.010 0.000 0.845 39 R HN 0.646 nan 8.270 nan 0.000 0.430 40 R N 0.162 120.660 120.500 -0.003 0.000 2.139 40 R HA -0.122 4.218 4.340 0.000 0.000 0.243 40 R C 1.981 178.274 176.300 -0.012 0.000 1.145 40 R CA 1.749 57.845 56.100 -0.007 0.000 0.976 40 R CB -0.550 29.745 30.300 -0.008 0.000 0.866 40 R HN 0.342 nan 8.270 nan 0.000 0.449 41 G N -1.412 107.379 108.800 -0.015 0.000 2.848 41 G HA2 0.068 4.028 3.960 0.000 0.000 0.208 41 G HA3 0.068 4.028 3.960 0.000 0.000 0.208 41 G C 0.785 175.675 174.900 -0.016 0.000 1.152 41 G CA 0.421 45.509 45.100 -0.020 0.000 0.789 41 G HN 0.565 nan 8.290 nan 0.000 0.531 42 G N -1.157 107.636 108.800 -0.012 0.000 2.160 42 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 42 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 42 G C 0.097 174.991 174.900 -0.010 0.000 1.022 42 G CA 0.052 45.146 45.100 -0.009 0.000 0.741 42 G HN 0.661 nan 8.290 nan 0.000 0.508 43 V N 0.621 120.528 119.914 -0.011 0.000 2.461 43 V HA 0.414 4.534 4.120 0.000 0.000 0.275 43 V C 1.446 177.537 176.094 -0.005 0.000 1.047 43 V CA 0.701 62.993 62.300 -0.013 0.000 0.955 43 V CB 1.634 33.444 31.823 -0.022 0.000 0.988 43 V HN 0.416 nan 8.190 nan 0.000 0.471 44 K N 4.298 124.695 120.400 -0.005 0.000 2.287 44 K HA 0.251 4.571 4.320 0.000 0.000 0.199 44 K C 0.859 177.462 176.600 0.005 0.000 1.061 44 K CA 0.189 56.477 56.287 0.001 0.000 0.976 44 K CB 0.500 33.000 32.500 -0.001 0.000 0.898 44 K HN 0.553 nan 8.250 nan 0.000 0.492 45 R N 0.749 121.248 120.500 -0.001 0.000 2.575 45 R HA 0.438 4.778 4.340 0.000 0.000 0.293 45 R C -1.508 174.786 176.300 -0.011 0.000 0.983 45 R CA -0.464 55.637 56.100 0.002 0.000 0.887 45 R CB 1.506 31.806 30.300 0.001 0.000 1.184 45 R HN 0.041 nan 8.270 nan 0.000 0.445 46 I N 2.527 123.095 120.570 -0.004 0.000 2.439 46 I HA 0.158 4.328 4.170 0.000 0.000 0.283 46 I C 0.084 176.174 176.117 -0.045 0.000 1.023 46 I CA -0.573 60.699 61.300 -0.048 0.000 1.100 46 I CB 1.968 39.943 38.000 -0.042 0.000 1.238 46 I HN 0.525 nan 8.210 nan 0.000 0.445 47 S N 3.875 119.529 115.700 -0.076 0.000 2.560 47 S HA 0.103 4.573 4.470 0.000 0.000 0.284 47 S C 1.563 176.127 174.600 -0.060 0.000 1.327 47 S CA 0.340 58.511 58.200 -0.047 0.000 1.055 47 S CB 1.180 64.350 63.200 -0.050 0.000 0.868 47 S HN 0.846 nan 8.310 nan 0.000 0.506 48 G N 3.341 112.171 108.800 0.051 0.000 2.501 48 G HA2 -0.082 3.878 3.960 0.000 0.000 0.220 48 G HA3 -0.082 3.878 3.960 0.000 0.000 0.220 48 G C 0.980 175.960 174.900 0.133 0.000 1.114 48 G CA 0.661 45.867 45.100 0.176 0.000 0.757 48 G HN 0.727 nan 8.290 nan 0.000 0.559 49 L N 0.590 121.816 121.223 0.005 0.000 2.591 49 L HA 0.243 4.583 4.340 0.000 0.000 0.228 49 L C 2.155 178.970 176.870 -0.091 0.000 1.133 49 L CA -0.364 54.472 54.840 -0.007 0.000 0.880 49 L CB 0.044 42.097 42.059 -0.009 0.000 1.033 49 L HN 0.065 nan 8.230 nan 0.000 0.450 50 I N -0.587 119.818 120.570 -0.275 0.000 2.315 50 I HA -0.245 3.925 4.170 0.000 0.000 0.248 50 I C 2.325 178.246 176.117 -0.326 0.000 1.117 50 I CA 1.741 62.818 61.300 -0.372 0.000 1.404 50 I CB -0.664 37.010 38.000 -0.544 0.000 1.071 50 I HN 0.274 nan 8.210 nan 0.000 0.419 51 Y N 1.077 121.374 120.300 -0.003 0.000 2.242 51 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 51 Y C 2.612 178.512 175.900 -0.001 0.000 1.137 51 Y CA 0.768 58.866 58.100 -0.003 0.000 1.181 51 Y CB -0.589 37.869 38.460 -0.002 0.000 0.989 51 Y HN 0.136 nan 8.280 nan 0.000 0.527 52 E N 0.280 120.550 120.200 0.117 0.000 2.076 52 E HA -0.166 4.185 4.350 0.000 0.000 0.190 52 E C 2.082 178.700 176.600 0.029 0.000 0.979 52 E CA 0.943 57.384 56.400 0.068 0.000 0.807 52 E CB -0.170 29.564 29.700 0.057 0.000 0.761 52 E HN 0.435 nan 8.360 nan 0.000 0.454 53 E N 0.479 120.679 120.200 -0.000 0.000 2.070 53 E HA -0.149 4.201 4.350 0.000 0.000 0.197 53 E C 1.956 178.550 176.600 -0.010 0.000 1.004 53 E CA 1.972 58.364 56.400 -0.014 0.000 0.805 53 E CB -0.224 29.453 29.700 -0.038 0.000 0.744 53 E HN 0.111 nan 8.360 nan 0.000 0.451 54 T N 0.239 114.781 114.554 -0.020 0.000 2.708 54 T HA -0.135 4.215 4.350 0.000 0.000 0.266 54 T C 1.827 176.535 174.700 0.014 0.000 1.037 54 T CA 1.531 63.623 62.100 -0.013 0.000 1.146 54 T CB -0.236 68.621 68.868 -0.019 0.000 0.865 54 T HN 0.192 nan 8.240 nan 0.000 0.435 55 R N 0.565 121.085 120.500 0.034 0.000 2.081 55 R HA -0.037 4.303 4.340 0.000 0.000 0.235 55 R C 2.889 179.210 176.300 0.036 0.000 1.131 55 R CA 1.259 57.383 56.100 0.040 0.000 0.960 55 R CB -0.877 29.451 30.300 0.048 0.000 0.856 55 R HN 0.453 nan 8.270 nan 0.000 0.436 56 G N 0.847 109.665 108.800 0.030 0.000 2.553 56 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 56 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 56 G C 1.479 176.401 174.900 0.036 0.000 1.195 56 G CA 1.139 46.256 45.100 0.028 0.000 0.779 56 G HN 0.164 nan 8.290 nan 0.000 0.577 57 V N 0.705 120.637 119.914 0.031 0.000 2.343 57 V HA -0.135 3.985 4.120 0.000 0.000 0.247 57 V C 2.703 178.843 176.094 0.076 0.000 1.051 57 V CA 1.747 64.073 62.300 0.042 0.000 1.036 57 V CB -0.387 31.443 31.823 0.012 0.000 0.654 57 V HN 0.377 nan 8.190 nan 0.000 0.451 58 L N 0.453 121.712 121.223 0.059 0.000 2.093 58 L HA -0.125 4.215 4.340 0.000 0.000 0.208 58 L C 2.328 179.281 176.870 0.138 0.000 1.085 58 L CA 2.149 57.042 54.840 0.089 0.000 0.755 58 L CB -0.852 41.234 42.059 0.046 0.000 0.904 58 L HN 0.282 nan 8.230 nan 0.000 0.435 59 K N -1.124 119.330 120.400 0.090 0.000 2.097 59 K HA -0.097 4.223 4.320 0.000 0.000 0.205 59 K C 1.860 178.506 176.600 0.076 0.000 1.050 59 K CA 1.526 57.857 56.287 0.074 0.000 0.938 59 K CB -0.034 32.495 32.500 0.048 0.000 0.718 59 K HN 0.283 nan 8.250 nan 0.000 0.442 60 V N 1.068 121.032 119.914 0.084 0.000 2.358 60 V HA -0.204 3.916 4.120 0.000 0.000 0.246 60 V C 1.989 178.137 176.094 0.089 0.000 1.047 60 V CA 1.729 64.072 62.300 0.070 0.000 1.035 60 V CB -0.550 31.313 31.823 0.066 0.000 0.658 60 V HN 0.340 nan 8.190 nan 0.000 0.452 61 F N 0.298 120.249 119.950 0.002 0.000 2.102 61 F HA -0.192 4.335 4.527 0.000 0.000 0.298 61 F C 2.059 177.861 175.800 0.003 0.000 1.105 61 F CA 1.786 59.788 58.000 0.003 0.000 1.239 61 F CB -0.201 38.800 39.000 0.002 0.000 0.991 61 F HN 0.018 nan 8.300 nan 0.000 0.474 62 L N -0.078 121.212 121.223 0.112 0.000 2.093 62 L HA -0.185 4.155 4.340 0.000 0.000 0.208 62 L C 2.368 179.197 176.870 -0.068 0.000 1.085 62 L CA 1.491 56.335 54.840 0.006 0.000 0.755 62 L CB -0.685 41.429 42.059 0.091 0.000 0.904 62 L HN 0.200 nan 8.230 nan 0.000 0.435 63 E N -0.001 120.177 120.200 -0.036 0.000 2.051 63 E HA -0.214 4.136 4.350 0.000 0.000 0.192 63 E C 1.910 178.461 176.600 -0.081 0.000 0.991 63 E CA 1.306 57.681 56.400 -0.042 0.000 0.799 63 E CB -0.108 29.582 29.700 -0.017 0.000 0.748 63 E HN 0.451 nan 8.360 nan 0.000 0.449 64 N N 0.342 118.971 118.700 -0.118 0.000 2.166 64 N HA -0.125 4.615 4.740 0.000 0.000 0.186 64 N C 1.883 177.284 175.510 -0.181 0.000 1.019 64 N CA 0.897 53.863 53.050 -0.139 0.000 0.856 64 N CB -0.276 38.125 38.487 -0.144 0.000 0.993 64 N HN 0.016 nan 8.380 nan 0.000 0.426 65 V N 1.033 120.773 119.914 -0.290 0.000 2.407 65 V HA -0.047 4.073 4.120 0.000 0.000 0.245 65 V C 2.203 178.225 176.094 -0.121 0.000 1.041 65 V CA 0.915 63.056 62.300 -0.265 0.000 1.040 65 V CB -0.252 31.301 31.823 -0.450 0.000 0.671 65 V HN 0.171 nan 8.190 nan 0.000 0.455 66 I N -0.125 120.384 120.570 -0.100 0.000 2.193 66 I HA -0.201 3.969 4.170 0.000 0.000 0.240 66 I C 2.735 178.836 176.117 -0.027 0.000 1.084 66 I CA 1.537 62.811 61.300 -0.044 0.000 1.365 66 I CB -0.463 37.517 38.000 -0.032 0.000 1.064 66 I HN 0.203 nan 8.210 nan 0.000 0.410 67 R N 1.061 121.537 120.500 -0.041 0.000 2.140 67 R HA -0.286 4.054 4.340 0.000 0.000 0.250 67 R C 1.708 177.981 176.300 -0.045 0.000 1.150 67 R CA 2.620 58.696 56.100 -0.039 0.000 0.966 67 R CB -0.341 29.930 30.300 -0.048 0.000 0.869 67 R HN 0.321 nan 8.270 nan 0.000 0.445 68 D N -0.330 120.044 120.400 -0.044 0.000 2.103 68 D HA -0.026 4.614 4.640 0.000 0.000 0.199 68 D C 1.806 178.131 176.300 0.042 0.000 0.978 68 D CA 1.549 55.517 54.000 -0.053 0.000 0.829 68 D CB -0.304 40.488 40.800 -0.014 0.000 0.981 68 D HN 0.407 nan 8.370 nan 0.000 0.464 69 A N 0.445 123.337 122.820 0.120 0.000 1.883 69 A HA -0.182 4.138 4.320 0.000 0.000 0.217 69 A C 2.460 180.144 177.584 0.166 0.000 1.186 69 A CA 1.585 53.745 52.037 0.204 0.000 0.624 69 A CB -0.929 18.129 19.000 0.097 0.000 0.822 69 A HN 0.150 nan 8.150 nan 0.000 0.444 70 V N -0.310 119.648 119.914 0.074 0.000 2.295 70 V HA -0.245 3.875 4.120 0.000 0.000 0.246 70 V C 2.719 178.841 176.094 0.047 0.000 1.049 70 V CA 2.480 64.813 62.300 0.055 0.000 1.024 70 V CB -1.387 30.449 31.823 0.022 0.000 0.648 70 V HN 0.620 nan 8.190 nan 0.000 0.447 71 T N -0.932 113.613 114.554 -0.015 0.000 2.721 71 T HA -0.281 4.069 4.350 0.000 0.000 0.268 71 T C 1.676 176.344 174.700 -0.052 0.000 1.038 71 T CA 2.184 64.237 62.100 -0.078 0.000 1.145 71 T CB -0.435 68.314 68.868 -0.197 0.000 0.858 71 T HN 0.555 nan 8.240 nan 0.000 0.459 72 Y N 1.320 121.646 120.300 0.043 0.000 2.200 72 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 72 Y C 3.025 178.982 175.900 0.094 0.000 1.137 72 Y CA 1.091 59.228 58.100 0.062 0.000 1.163 72 Y CB -0.663 37.844 38.460 0.078 0.000 0.988 72 Y HN 0.175 nan 8.280 nan 0.000 0.518 73 T N -0.082 114.608 114.554 0.227 0.000 2.580 73 T HA -0.265 4.085 4.350 0.000 0.000 0.265 73 T C 1.597 176.368 174.700 0.118 0.000 1.063 73 T CA 1.871 64.059 62.100 0.145 0.000 1.170 73 T CB -0.482 68.443 68.868 0.095 0.000 0.863 73 T HN 0.374 nan 8.240 nan 0.000 0.418 74 E N -0.169 120.084 120.200 0.089 0.000 2.114 74 E HA -0.255 4.095 4.350 0.000 0.000 0.199 74 E C 2.132 178.769 176.600 0.062 0.000 1.008 74 E CA 1.551 57.984 56.400 0.056 0.000 0.810 74 E CB -0.247 29.474 29.700 0.035 0.000 0.739 74 E HN 0.587 nan 8.360 nan 0.000 0.456 75 H N -0.203 118.883 119.070 0.026 0.000 2.353 75 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 75 H C 1.568 176.919 175.328 0.038 0.000 1.103 75 H CA 1.802 57.865 56.048 0.026 0.000 1.293 75 H CB 0.001 29.784 29.762 0.036 0.000 1.372 75 H HN 0.159 nan 8.280 nan 0.000 0.501 76 A N 0.069 122.969 122.820 0.134 0.000 2.238 76 A HA 0.094 4.414 4.320 0.000 0.000 0.208 76 A C 0.435 178.033 177.584 0.024 0.000 1.177 76 A CA 0.379 52.468 52.037 0.088 0.000 0.804 76 A CB -0.266 18.812 19.000 0.130 0.000 0.823 76 A HN 0.549 nan 8.150 nan 0.000 0.482 77 K N -0.320 120.080 120.400 -0.001 0.000 3.419 77 K HA -0.188 4.132 4.320 0.000 0.000 0.272 77 K C -0.425 176.182 176.600 0.012 0.000 0.973 77 K CA 0.874 57.156 56.287 -0.009 0.000 0.749 77 K CB -1.337 31.146 32.500 -0.029 0.000 1.403 77 K HN 0.667 nan 8.250 nan 0.000 0.456 78 R N 0.302 120.818 120.500 0.027 0.000 2.854 78 R HA 0.333 4.673 4.340 0.000 0.000 0.271 78 R C 0.505 176.820 176.300 0.026 0.000 0.996 78 R CA -1.020 55.098 56.100 0.029 0.000 0.961 78 R CB 1.097 31.423 30.300 0.042 0.000 1.182 78 R HN 0.055 nan 8.270 nan 0.000 0.479 79 K N 0.293 120.705 120.400 0.021 0.000 2.372 79 K HA 0.145 4.466 4.320 0.000 0.000 0.200 79 K C -0.295 176.317 176.600 0.020 0.000 1.022 79 K CA 0.389 56.687 56.287 0.017 0.000 1.125 79 K CB 1.009 33.516 32.500 0.012 0.000 0.855 79 K HN 0.376 nan 8.250 nan 0.000 0.524 80 T N 1.113 115.682 114.554 0.025 0.000 2.879 80 T HA 0.218 4.568 4.350 0.000 0.000 0.290 80 T C -0.539 174.181 174.700 0.032 0.000 0.993 80 T CA -0.508 61.607 62.100 0.024 0.000 0.975 80 T CB 2.214 71.094 68.868 0.021 0.000 0.981 80 T HN -0.251 nan 8.240 nan 0.000 0.439 81 V N 5.210 125.141 119.914 0.028 0.000 2.439 81 V HA 0.267 4.387 4.120 0.000 0.000 0.271 81 V C 1.166 177.272 176.094 0.020 0.000 1.040 81 V CA -0.472 61.847 62.300 0.032 0.000 1.002 81 V CB 0.196 32.032 31.823 0.022 0.000 1.000 81 V HN 1.052 nan 8.190 nan 0.000 0.477 82 T N 2.426 116.996 114.554 0.028 0.000 2.909 82 T HA 0.545 4.895 4.350 0.000 0.000 0.289 82 T C 1.393 176.082 174.700 -0.019 0.000 1.005 82 T CA -0.077 62.030 62.100 0.011 0.000 1.084 82 T CB 1.778 70.660 68.868 0.023 0.000 0.975 82 T HN 0.706 nan 8.240 nan 0.000 0.509 83 A N 2.830 125.629 122.820 -0.035 0.000 1.958 83 A HA -0.132 4.188 4.320 0.000 0.000 0.221 83 A C 2.339 179.853 177.584 -0.115 0.000 1.178 83 A CA 1.669 53.661 52.037 -0.076 0.000 0.642 83 A CB -0.882 18.106 19.000 -0.020 0.000 0.816 83 A HN 0.813 nan 8.150 nan 0.000 0.453 84 M N -0.274 119.244 119.600 -0.136 0.000 2.159 84 M HA -0.125 4.355 4.480 0.000 0.000 0.263 84 M C 1.466 177.574 176.300 -0.320 0.000 1.063 84 M CA 1.399 56.495 55.300 -0.341 0.000 1.110 84 M CB -1.534 30.893 32.600 -0.289 0.000 1.374 84 M HN 0.369 nan 8.290 nan 0.000 0.411 85 D N 0.139 120.508 120.400 -0.052 0.000 2.133 85 D HA -0.124 4.516 4.640 0.000 0.000 0.195 85 D C 2.236 178.560 176.300 0.040 0.000 0.997 85 D CA 1.167 55.208 54.000 0.070 0.000 0.840 85 D CB -0.250 40.625 40.800 0.124 0.000 0.947 85 D HN 0.177 nan 8.370 nan 0.000 0.452 86 V N 0.496 120.391 119.914 -0.030 0.000 2.358 86 V HA -0.167 3.953 4.120 0.000 0.000 0.246 86 V C 2.632 178.690 176.094 -0.060 0.000 1.047 86 V CA 0.850 63.126 62.300 -0.040 0.000 1.035 86 V CB -0.297 31.471 31.823 -0.093 0.000 0.658 86 V HN 0.051 nan 8.190 nan 0.000 0.452 87 V N -0.947 118.880 119.914 -0.145 0.000 2.343 87 V HA -0.284 3.836 4.120 0.000 0.000 0.247 87 V C 2.142 178.167 176.094 -0.115 0.000 1.051 87 V CA 2.092 64.302 62.300 -0.150 0.000 1.036 87 V CB -0.780 30.902 31.823 -0.235 0.000 0.654 87 V HN 0.562 nan 8.190 nan 0.000 0.451 88 Y N 0.134 120.359 120.300 -0.126 0.000 2.242 88 Y HA -0.164 4.387 4.550 0.001 0.000 0.291 88 Y C 2.536 178.414 175.900 -0.036 0.000 1.137 88 Y CA 0.813 58.780 58.100 -0.222 0.000 1.181 88 Y CB -0.362 37.675 38.460 -0.705 0.000 0.989 88 Y HN 0.243 nan 8.280 nan 0.000 0.527 89 A N 0.387 123.330 122.820 0.205 0.000 1.873 89 A HA -0.160 4.160 4.320 0.000 0.000 0.215 89 A C 2.131 179.779 177.584 0.106 0.000 1.186 89 A CA 1.376 53.549 52.037 0.226 0.000 0.616 89 A CB -1.076 18.017 19.000 0.154 0.000 0.823 89 A HN 0.459 nan 8.150 nan 0.000 0.442 90 L N -0.685 120.574 121.223 0.060 0.000 2.127 90 L HA -0.226 4.114 4.340 0.000 0.000 0.211 90 L C 2.582 179.496 176.870 0.074 0.000 1.089 90 L CA 1.929 56.798 54.840 0.049 0.000 0.757 90 L CB -0.351 41.741 42.059 0.055 0.000 0.899 90 L HN 0.478 nan 8.230 nan 0.000 0.434 91 K N 0.882 121.340 120.400 0.097 0.000 2.057 91 K HA -0.179 4.141 4.320 0.000 0.000 0.206 91 K C 2.258 178.915 176.600 0.095 0.000 1.050 91 K CA 1.292 57.642 56.287 0.105 0.000 0.935 91 K CB 0.011 32.592 32.500 0.134 0.000 0.715 91 K HN 0.313 nan 8.250 nan 0.000 0.439 92 R N -0.389 120.178 120.500 0.112 0.000 2.236 92 R HA 0.018 4.358 4.340 0.000 0.000 0.208 92 R C 1.259 177.592 176.300 0.056 0.000 1.036 92 R CA 0.586 56.740 56.100 0.090 0.000 1.001 92 R CB -0.064 30.306 30.300 0.116 0.000 0.896 92 R HN 0.148 nan 8.270 nan 0.000 0.464 93 Q N 0.893 120.720 119.800 0.045 0.000 2.444 93 Q HA 0.088 4.428 4.340 0.000 0.000 0.206 93 Q C 0.751 176.776 176.000 0.042 0.000 0.948 93 Q CA 0.848 56.664 55.803 0.021 0.000 0.946 93 Q CB 0.671 29.395 28.738 -0.023 0.000 1.027 93 Q HN 0.696 nan 8.270 nan 0.000 0.513 94 G N 2.254 111.084 108.800 0.050 0.000 2.198 94 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 94 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 94 G C 0.278 175.212 174.900 0.056 0.000 1.025 94 G CA 0.151 45.280 45.100 0.049 0.000 0.769 94 G HN 0.256 nan 8.290 nan 0.000 0.507 95 R N 0.378 120.920 120.500 0.070 0.000 2.816 95 R HA 0.182 4.522 4.340 0.000 0.000 0.382 95 R C 0.377 176.719 176.300 0.069 0.000 1.140 95 R CA -0.149 56.004 56.100 0.087 0.000 1.050 95 R CB -0.153 30.247 30.300 0.166 0.000 1.396 95 R HN 0.270 nan 8.270 nan 0.000 0.583 96 T N 2.361 116.943 114.554 0.047 0.000 2.718 96 T HA -0.103 4.247 4.350 0.000 0.000 0.265 96 T C 0.130 174.846 174.700 0.027 0.000 1.014 96 T CA 0.685 62.815 62.100 0.050 0.000 1.172 96 T CB 0.059 68.948 68.868 0.035 0.000 1.007 96 T HN 0.107 nan 8.240 nan 0.000 0.500 97 L N 5.580 126.869 121.223 0.109 0.000 2.307 97 L HA 0.541 4.881 4.340 0.000 0.000 0.284 97 L C -1.251 175.816 176.870 0.328 0.000 1.023 97 L CA -0.775 54.161 54.840 0.160 0.000 0.810 97 L CB 0.854 43.025 42.059 0.187 0.000 1.231 97 L HN 0.446 nan 8.230 nan 0.000 0.423 98 Y N 3.761 124.109 120.300 0.080 0.000 2.342 98 Y HA 0.660 5.210 4.550 -0.000 0.000 0.334 98 Y C 1.113 177.001 175.900 -0.020 0.000 1.067 98 Y CA -0.870 57.246 58.100 0.026 0.000 1.128 98 Y CB 1.879 40.339 38.460 -0.000 0.000 1.200 98 Y HN 0.742 nan 8.280 nan 0.000 0.464 99 G N 1.302 110.109 108.800 0.010 0.000 2.624 99 G HA2 -0.219 3.741 3.960 0.000 0.000 0.190 99 G HA3 -0.219 3.741 3.960 0.000 0.000 0.190 99 G C 0.167 174.727 174.900 -0.566 0.000 1.008 99 G CA -0.361 44.535 45.100 -0.341 0.000 0.731 99 G HN 0.460 nan 8.290 nan 0.000 0.478 100 F N 1.947 121.890 119.950 -0.012 0.000 2.698 100 F HA 0.556 5.083 4.527 -0.000 0.000 0.304 100 F C 1.332 177.087 175.800 -0.076 0.000 1.108 100 F CA 0.633 58.610 58.000 -0.038 0.000 1.263 100 F CB 1.360 40.340 39.000 -0.033 0.000 1.013 100 F HN 0.783 nan 8.300 nan 0.000 0.532 101 G N -0.491 108.316 108.800 0.012 0.000 2.373 101 G HA2 0.392 4.352 3.960 0.000 0.000 0.634 101 G HA3 0.392 4.352 3.960 0.000 0.000 0.634 101 G C -0.025 174.826 174.900 -0.082 0.000 1.267 101 G CA -0.283 44.791 45.100 -0.043 0.000 1.008 101 G HN 0.934 nan 8.290 nan 0.000 0.497 102 G N 0.000 108.742 108.800 -0.097 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925