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 3kkf_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXAE NNXVRLSRII IDPERLEEYN DATA SEQUENCE AYLKEEIEVS XRLEPGVLVL YAVAEKERPN HVTILEIYAD EAAYKSHIAT DATA SEQUENCE PHFKKYKEGT LDXVQXLELI DATPLIPGLK XK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 0 G C 0.000 174.904 174.900 0.007 0.000 0.946 0 G CA 0.000 45.105 45.100 0.008 0.000 0.502 29 E N 1.502 121.703 120.200 0.002 0.000 2.418 29 E HA -0.080 4.263 4.350 -0.010 0.000 0.197 29 E C 0.648 177.251 176.600 0.006 0.000 1.026 29 E CA 1.264 57.666 56.400 0.003 0.000 0.862 29 E CB -0.125 29.577 29.700 0.002 0.000 0.799 29 E HN 0.821 nan 8.360 nan 0.000 0.518 30 N N 0.512 119.218 118.700 0.010 0.000 2.238 30 N HA -0.004 4.729 4.740 -0.010 0.000 0.235 30 N C 0.027 175.551 175.510 0.023 0.000 1.209 30 N CA -0.297 52.761 53.050 0.014 0.000 0.879 30 N CB -0.060 38.436 38.487 0.015 0.000 1.136 30 N HN -0.189 nan 8.380 nan 0.000 0.517 34 R N 3.330 123.843 120.500 0.022 0.000 2.668 34 R HA 0.820 5.154 4.340 -0.010 0.000 0.272 34 R C -2.072 174.252 176.300 0.039 0.000 1.019 34 R CA -0.802 55.314 56.100 0.026 0.000 0.894 34 R CB 2.046 32.364 30.300 0.030 0.000 1.228 34 R HN 0.693 nan 8.270 nan 0.000 0.460 35 L N 2.240 123.488 121.223 0.041 0.000 2.296 35 L HA 0.461 4.795 4.340 -0.010 0.000 0.286 35 L C -0.451 176.462 176.870 0.071 0.000 1.023 35 L CA -0.667 54.206 54.840 0.056 0.000 0.812 35 L CB 2.117 44.204 42.059 0.047 0.000 1.223 35 L HN 0.556 nan 8.230 nan 0.000 0.421 36 S N 3.202 118.960 115.700 0.097 0.000 2.442 36 S HA 0.521 4.984 4.470 -0.010 0.000 0.297 36 S C -0.349 174.309 174.600 0.096 0.000 1.131 36 S CA -0.716 57.552 58.200 0.113 0.000 1.092 36 S CB 0.909 64.210 63.200 0.168 0.000 0.998 36 S HN 0.469 nan 8.310 nan 0.000 0.478 37 R N 2.715 123.258 120.500 0.072 0.000 2.343 37 R HA 0.601 4.935 4.340 -0.010 0.000 0.320 37 R C -0.911 175.401 176.300 0.019 0.000 0.956 37 R CA -0.359 55.770 56.100 0.049 0.000 0.836 37 R CB 1.087 31.411 30.300 0.040 0.000 1.151 37 R HN 0.522 nan 8.270 nan 0.000 0.450 38 I N 3.885 124.450 120.570 -0.007 0.000 2.608 38 I HA 0.463 4.626 4.170 -0.010 0.000 0.295 38 I C -0.300 175.701 176.117 -0.194 0.000 1.049 38 I CA -0.885 60.373 61.300 -0.070 0.000 1.063 38 I CB 2.251 40.237 38.000 -0.023 0.000 1.248 38 I HN 0.417 nan 8.210 nan 0.000 0.424 39 I N 5.980 126.395 120.570 -0.259 0.000 2.389 39 I HA 0.400 4.564 4.170 -0.010 0.000 0.288 39 I C -0.582 175.364 176.117 -0.284 0.000 0.999 39 I CA -0.670 60.406 61.300 -0.374 0.000 1.129 39 I CB 1.569 39.303 38.000 -0.443 0.000 1.288 39 I HN 0.266 nan 8.210 nan 0.000 0.444 40 I N 4.278 124.675 120.570 -0.288 0.000 2.437 40 I HA 0.182 4.346 4.170 -0.010 0.000 0.298 40 I C 0.182 176.210 176.117 -0.149 0.000 0.984 40 I CA -0.459 60.664 61.300 -0.295 0.000 1.214 40 I CB 1.387 39.125 38.000 -0.437 0.000 1.365 40 I HN 0.532 nan 8.210 nan 0.000 0.469 41 D N 8.131 128.464 120.400 -0.111 0.000 2.502 41 D HA 0.013 4.647 4.640 -0.010 0.000 0.249 41 D C -1.653 174.634 176.300 -0.023 0.000 1.188 41 D CA -1.062 52.908 54.000 -0.051 0.000 0.890 41 D CB 1.105 41.884 40.800 -0.035 0.000 1.140 41 D HN 0.203 nan 8.370 nan 0.000 0.505 42 P HA -0.142 nan 4.420 nan 0.000 0.217 42 P C 0.605 177.919 177.300 0.025 0.000 1.148 42 P CA 1.065 64.175 63.100 0.017 0.000 0.828 42 P CB 0.242 31.956 31.700 0.024 0.000 0.783 43 E N -1.192 119.020 120.200 0.020 0.000 2.418 43 E HA -0.064 4.279 4.350 -0.010 0.000 0.197 43 E C 1.307 177.930 176.600 0.039 0.000 1.026 43 E CA 0.640 57.055 56.400 0.026 0.000 0.862 43 E CB -0.303 29.408 29.700 0.019 0.000 0.799 43 E HN 0.149 nan 8.360 nan 0.000 0.518 44 R N -0.206 120.321 120.500 0.046 0.000 2.509 44 R HA 0.184 4.518 4.340 -0.010 0.000 0.300 44 R C 1.395 177.770 176.300 0.125 0.000 0.985 44 R CA -0.160 55.987 56.100 0.078 0.000 1.092 44 R CB -0.232 30.110 30.300 0.069 0.000 1.237 44 R HN 0.149 nan 8.270 nan 0.000 0.546 45 L N 1.710 122.995 121.223 0.102 0.000 2.046 45 L HA -0.109 4.224 4.340 -0.010 0.000 0.208 45 L C 1.860 178.839 176.870 0.181 0.000 1.077 45 L CA 1.945 56.871 54.840 0.143 0.000 0.747 45 L CB -0.073 42.041 42.059 0.092 0.000 0.896 45 L HN -0.013 nan 8.230 nan 0.000 0.432 46 E N -0.019 120.254 120.200 0.121 0.000 2.051 46 E HA -0.230 4.114 4.350 -0.010 0.000 0.192 46 E C 2.062 178.726 176.600 0.107 0.000 0.991 46 E CA 1.534 57.991 56.400 0.096 0.000 0.799 46 E CB -0.199 29.536 29.700 0.058 0.000 0.748 46 E HN 0.607 nan 8.360 nan 0.000 0.449 47 E N 0.208 120.487 120.200 0.133 0.000 2.072 47 E HA -0.173 4.171 4.350 -0.010 0.000 0.191 47 E C 1.924 178.685 176.600 0.268 0.000 0.985 47 E CA 0.861 57.356 56.400 0.157 0.000 0.801 47 E CB -0.516 29.297 29.700 0.188 0.000 0.750 47 E HN 0.312 nan 8.360 nan 0.000 0.452 48 Y N 1.925 122.335 120.300 0.184 0.000 2.128 48 Y HA -0.259 4.288 4.550 -0.005 0.000 0.284 48 Y C 1.735 177.762 175.900 0.213 0.000 1.154 48 Y CA 1.717 59.941 58.100 0.207 0.000 1.149 48 Y CB -0.204 38.328 38.460 0.120 0.000 0.976 48 Y HN -0.005 nan 8.280 nan 0.000 0.505 49 N N 0.498 119.270 118.700 0.121 0.000 2.166 49 N HA -0.185 4.549 4.740 -0.010 0.000 0.186 49 N C 1.965 177.443 175.510 -0.054 0.000 1.019 49 N CA 1.370 54.427 53.050 0.012 0.000 0.856 49 N CB -0.683 37.862 38.487 0.096 0.000 0.993 49 N HN 0.554 nan 8.380 nan 0.000 0.426 50 A N 0.367 123.171 122.820 -0.026 0.000 1.877 50 A HA -0.159 4.155 4.320 -0.010 0.000 0.216 50 A C 1.973 179.497 177.584 -0.101 0.000 1.186 50 A CA 1.122 53.110 52.037 -0.083 0.000 0.620 50 A CB -0.961 17.964 19.000 -0.125 0.000 0.822 50 A HN 0.278 nan 8.150 nan 0.000 0.443 51 Y N -0.921 119.324 120.300 -0.092 0.000 2.145 51 Y HA -0.152 4.394 4.550 -0.007 0.000 0.286 51 Y C 2.286 178.116 175.900 -0.117 0.000 1.145 51 Y CA 1.588 59.655 58.100 -0.054 0.000 1.148 51 Y CB -0.469 37.995 38.460 0.006 0.000 0.981 51 Y HN 0.340 nan 8.280 nan 0.000 0.507 52 L N 0.670 121.813 121.223 -0.133 0.000 2.017 52 L HA -0.185 4.149 4.340 -0.010 0.000 0.208 52 L C 2.328 179.062 176.870 -0.227 0.000 1.073 52 L CA 1.921 56.543 54.840 -0.364 0.000 0.745 52 L CB -0.758 41.014 42.059 -0.479 0.000 0.894 52 L HN 0.104 nan 8.230 nan 0.000 0.432 53 K N -0.536 119.779 120.400 -0.143 0.000 2.057 53 K HA -0.269 4.045 4.320 -0.010 0.000 0.207 53 K C 2.159 178.710 176.600 -0.082 0.000 1.049 53 K CA 1.847 58.073 56.287 -0.101 0.000 0.931 53 K CB -0.211 32.243 32.500 -0.076 0.000 0.714 53 K HN 0.557 nan 8.250 nan 0.000 0.440 54 E N 0.549 120.708 120.200 -0.069 0.000 2.051 54 E HA -0.248 4.096 4.350 -0.010 0.000 0.192 54 E C 2.029 178.613 176.600 -0.027 0.000 0.991 54 E CA 1.201 57.573 56.400 -0.046 0.000 0.799 54 E CB -0.035 29.642 29.700 -0.039 0.000 0.748 54 E HN 0.276 nan 8.360 nan 0.000 0.449 55 E N 0.791 120.978 120.200 -0.022 0.000 2.077 55 E HA -0.196 4.147 4.350 -0.010 0.000 0.193 55 E C 2.181 178.810 176.600 0.047 0.000 0.989 55 E CA 1.182 57.603 56.400 0.035 0.000 0.800 55 E CB -0.187 29.454 29.700 -0.098 0.000 0.746 55 E HN 0.432 nan 8.360 nan 0.000 0.452 56 I N 0.751 121.299 120.570 -0.037 0.000 2.252 56 I HA -0.246 3.917 4.170 -0.010 0.000 0.245 56 I C 2.414 178.518 176.117 -0.021 0.000 1.102 56 I CA 1.169 62.459 61.300 -0.016 0.000 1.385 56 I CB -0.270 37.693 38.000 -0.062 0.000 1.064 56 I HN 0.111 nan 8.210 nan 0.000 0.414 57 E N 0.350 120.524 120.200 -0.043 0.000 2.058 57 E HA -0.192 4.151 4.350 -0.010 0.000 0.194 57 E C 2.299 178.857 176.600 -0.069 0.000 0.997 57 E CA 1.447 57.818 56.400 -0.049 0.000 0.801 57 E CB -0.072 29.598 29.700 -0.051 0.000 0.746 57 E HN 0.279 nan 8.360 nan 0.000 0.450 58 V N 1.186 121.036 119.914 -0.105 0.000 2.358 58 V HA -0.174 3.940 4.120 -0.010 0.000 0.246 58 V C 1.302 177.225 176.094 -0.284 0.000 1.047 58 V CA 0.982 63.143 62.300 -0.231 0.000 1.035 58 V CB -0.284 31.331 31.823 -0.346 0.000 0.658 58 V HN 0.112 nan 8.190 nan 0.000 0.452 62 L N 1.052 122.257 121.223 -0.030 0.000 2.463 62 L HA 0.260 4.594 4.340 -0.010 0.000 0.219 62 L C -0.099 176.802 176.870 0.051 0.000 1.088 62 L CA 0.683 55.524 54.840 0.002 0.000 0.849 62 L CB 0.289 42.336 42.059 -0.020 0.000 1.012 62 L HN 0.061 nan 8.230 nan 0.000 0.468 63 E N 0.718 120.961 120.200 0.073 0.000 2.102 63 E HA 0.176 4.520 4.350 -0.010 0.000 0.263 63 E C -1.829 174.813 176.600 0.069 0.000 0.894 63 E CA -1.716 54.746 56.400 0.104 0.000 0.746 63 E CB 1.600 31.410 29.700 0.182 0.000 1.129 63 E HN -0.041 nan 8.360 nan 0.000 0.416 64 P HA -0.114 nan 4.420 nan 0.000 0.220 64 P C 1.279 178.606 177.300 0.046 0.000 1.148 64 P CA 0.727 63.851 63.100 0.040 0.000 0.803 64 P CB 0.312 32.033 31.700 0.035 0.000 0.782 65 G N -0.894 107.947 108.800 0.069 0.000 2.813 65 G HA2 -0.003 3.950 3.960 -0.010 0.000 0.209 65 G HA3 -0.003 3.950 3.960 -0.010 0.000 0.209 65 G C 0.296 175.263 174.900 0.111 0.000 1.150 65 G CA 0.035 45.189 45.100 0.090 0.000 0.785 65 G HN 0.174 nan 8.290 nan 0.000 0.535 66 V N 2.153 122.111 119.914 0.074 0.000 2.353 66 V HA 0.222 4.335 4.120 -0.010 0.000 0.264 66 V C 1.186 177.239 176.094 -0.067 0.000 1.049 66 V CA -0.169 62.120 62.300 -0.020 0.000 0.896 66 V CB 1.127 32.925 31.823 -0.043 0.000 1.025 66 V HN 0.214 nan 8.190 nan 0.000 0.475 67 L N 4.856 126.010 121.223 -0.115 0.000 2.202 67 L HA 0.293 4.627 4.340 -0.010 0.000 0.205 67 L C 0.524 177.338 176.870 -0.094 0.000 1.083 67 L CA 0.877 55.668 54.840 -0.082 0.000 0.790 67 L CB 0.254 42.274 42.059 -0.066 0.000 0.942 67 L HN 0.476 nan 8.230 nan 0.000 0.452 68 V N 0.068 119.889 119.914 -0.155 0.000 3.077 68 V HA 0.391 4.504 4.120 -0.010 0.000 0.299 68 V C -1.692 174.311 176.094 -0.152 0.000 1.276 68 V CA -0.513 61.728 62.300 -0.098 0.000 0.993 68 V CB 2.726 34.528 31.823 -0.035 0.000 1.076 68 V HN -0.025 nan 8.190 nan 0.000 0.434 69 L N 5.821 127.002 121.223 -0.069 0.000 2.454 69 L HA 0.458 4.792 4.340 -0.010 0.000 0.258 69 L C -1.471 175.417 176.870 0.030 0.000 1.025 69 L CA -0.342 54.469 54.840 -0.048 0.000 0.901 69 L CB 1.417 43.444 42.059 -0.053 0.000 1.210 69 L HN 0.703 nan 8.230 nan 0.000 0.457 70 Y N 2.895 123.166 120.300 -0.048 0.000 2.595 70 Y HA 0.633 5.178 4.550 -0.010 0.000 0.336 70 Y C 0.358 176.259 175.900 0.002 0.000 0.996 70 Y CA -0.649 57.437 58.100 -0.024 0.000 1.260 70 Y CB 0.967 39.410 38.460 -0.027 0.000 1.108 70 Y HN 0.560 nan 8.280 nan 0.000 0.509 71 A N 5.263 127.955 122.820 -0.213 0.000 2.309 71 A HA 0.712 5.025 4.320 -0.010 0.000 0.298 71 A C -0.894 176.587 177.584 -0.172 0.000 1.165 71 A CA -0.269 51.706 52.037 -0.103 0.000 0.821 71 A CB 0.400 19.369 19.000 -0.052 0.000 1.102 71 A HN 0.859 nan 8.150 nan 0.000 0.500 72 V N -0.815 119.086 119.914 -0.021 0.000 2.876 72 V HA 0.936 5.050 4.120 -0.010 0.000 0.312 72 V C -0.099 176.025 176.094 0.051 0.000 1.085 72 V CA -0.438 61.865 62.300 0.004 0.000 0.945 72 V CB 1.352 33.221 31.823 0.077 0.000 1.017 72 V HN 1.673 nan 8.190 nan 0.000 0.428 73 A N 2.539 125.388 122.820 0.049 0.000 2.317 73 A HA 0.713 5.026 4.320 -0.010 0.000 0.327 73 A C -0.037 177.583 177.584 0.061 0.000 1.178 73 A CA -0.711 51.367 52.037 0.069 0.000 0.817 73 A CB 0.547 19.588 19.000 0.068 0.000 1.189 73 A HN 0.959 nan 8.150 nan 0.000 0.489 74 E N 1.754 121.996 120.200 0.070 0.000 2.376 74 E HA 0.035 4.379 4.350 -0.010 0.000 0.266 74 E C 0.302 176.916 176.600 0.023 0.000 1.009 74 E CA -0.107 56.318 56.400 0.042 0.000 0.902 74 E CB 0.960 30.675 29.700 0.026 0.000 0.972 74 E HN 0.612 nan 8.360 nan 0.000 0.439 75 K N 2.381 122.791 120.400 0.016 0.000 2.147 75 K HA -0.204 4.109 4.320 -0.010 0.000 0.205 75 K C 1.730 178.328 176.600 -0.003 0.000 1.049 75 K CA 1.169 57.462 56.287 0.010 0.000 0.936 75 K CB 0.097 32.604 32.500 0.010 0.000 0.722 75 K HN 0.328 nan 8.250 nan 0.000 0.446 76 E N 0.951 121.140 120.200 -0.019 0.000 2.285 76 E HA -0.053 4.290 4.350 -0.010 0.000 0.194 76 E C -0.185 176.380 176.600 -0.058 0.000 0.997 76 E CA 0.761 57.139 56.400 -0.037 0.000 0.845 76 E CB 0.367 30.039 29.700 -0.047 0.000 0.782 76 E HN 0.062 nan 8.360 nan 0.000 0.491 77 R N 0.052 120.509 120.500 -0.071 0.000 2.718 77 R HA 0.185 4.519 4.340 -0.010 0.000 0.266 77 R C -2.203 174.104 176.300 0.013 0.000 1.776 77 R CA -1.111 54.930 56.100 -0.097 0.000 1.567 77 R CB 1.342 31.417 30.300 -0.376 0.000 1.336 77 R HN 0.044 nan 8.270 nan 0.000 0.619 78 P HA -0.178 nan 4.420 nan 0.000 0.225 78 P C 0.190 177.547 177.300 0.095 0.000 1.148 78 P CA 1.137 64.276 63.100 0.065 0.000 0.779 78 P CB 0.275 32.004 31.700 0.049 0.000 0.780 79 N N -0.900 117.872 118.700 0.120 0.000 2.398 79 N HA -0.089 4.645 4.740 -0.010 0.000 0.188 79 N C 0.114 175.681 175.510 0.095 0.000 1.122 79 N CA 0.123 53.228 53.050 0.092 0.000 0.866 79 N CB -0.997 37.530 38.487 0.067 0.000 0.970 79 N HN 0.303 nan 8.380 nan 0.000 0.462 80 H N 0.476 119.538 119.070 -0.013 0.000 2.641 80 H HA 0.367 4.917 4.556 -0.011 0.000 0.295 80 H C -0.723 174.614 175.328 0.015 0.000 1.070 80 H CA -0.638 55.406 56.048 -0.007 0.000 1.257 80 H CB 1.719 31.482 29.762 0.002 0.000 1.393 80 H HN -0.125 nan 8.280 nan 0.000 0.464 81 V N 3.895 123.857 119.914 0.079 0.000 2.513 81 V HA 0.204 4.318 4.120 -0.010 0.000 0.299 81 V C 0.338 176.488 176.094 0.094 0.000 1.035 81 V CA -0.507 61.852 62.300 0.098 0.000 0.889 81 V CB 2.079 33.982 31.823 0.134 0.000 0.988 81 V HN 0.743 nan 8.190 nan 0.000 0.440 82 T N 6.032 120.646 114.554 0.100 0.000 2.807 82 T HA 0.670 5.014 4.350 -0.010 0.000 0.279 82 T C -0.449 174.314 174.700 0.106 0.000 0.993 82 T CA -0.179 61.980 62.100 0.099 0.000 0.970 82 T CB 0.974 69.898 68.868 0.093 0.000 0.950 82 T HN 0.401 nan 8.240 nan 0.000 0.441 83 I N 3.622 124.259 120.570 0.111 0.000 2.389 83 I HA 0.365 4.529 4.170 -0.010 0.000 0.288 83 I C -0.679 175.499 176.117 0.102 0.000 0.999 83 I CA -1.086 60.280 61.300 0.110 0.000 1.129 83 I CB 1.734 39.805 38.000 0.118 0.000 1.288 83 I HN 0.332 nan 8.210 nan 0.000 0.444 84 L N 7.344 128.636 121.223 0.114 0.000 2.278 84 L HA 0.342 4.676 4.340 -0.010 0.000 0.287 84 L C -0.274 176.606 176.870 0.017 0.000 1.072 84 L CA 0.423 55.304 54.840 0.068 0.000 0.819 84 L CB 0.204 42.305 42.059 0.069 0.000 1.176 84 L HN 0.521 nan 8.230 nan 0.000 0.435 85 E N 6.571 126.752 120.200 -0.031 0.000 2.158 85 E HA 0.514 4.858 4.350 -0.010 0.000 0.271 85 E C -1.059 175.381 176.600 -0.266 0.000 0.911 85 E CA -0.391 55.900 56.400 -0.181 0.000 0.767 85 E CB 2.072 31.730 29.700 -0.071 0.000 1.120 85 E HN 0.542 nan 8.360 nan 0.000 0.405 86 I N 3.446 123.757 120.570 -0.431 0.000 2.468 86 I HA 0.307 4.471 4.170 -0.010 0.000 0.285 86 I C -1.170 174.675 176.117 -0.453 0.000 1.039 86 I CA -0.821 60.300 61.300 -0.298 0.000 1.074 86 I CB 0.803 38.713 38.000 -0.149 0.000 1.228 86 I HN 0.454 nan 8.210 nan 0.000 0.436 87 Y N 3.200 123.491 120.300 -0.015 0.000 2.446 87 Y HA 0.508 5.051 4.550 -0.012 0.000 0.338 87 Y C 1.208 177.111 175.900 0.004 0.000 1.055 87 Y CA -0.708 57.392 58.100 0.001 0.000 1.101 87 Y CB 1.838 40.323 38.460 0.042 0.000 1.221 87 Y HN 0.633 nan 8.280 nan 0.000 0.460 88 A N 1.102 124.015 122.820 0.155 0.000 1.978 88 A HA -0.075 4.238 4.320 -0.010 0.000 0.220 88 A C 0.020 177.657 177.584 0.089 0.000 1.170 88 A CA 2.331 54.421 52.037 0.090 0.000 0.636 88 A CB -0.766 18.277 19.000 0.071 0.000 0.810 88 A HN 0.884 nan 8.150 nan 0.000 0.448 89 D N -4.812 115.658 120.400 0.117 0.000 2.738 89 D HA 0.187 4.821 4.640 -0.010 0.000 0.308 89 D C -0.022 176.330 176.300 0.087 0.000 1.311 89 D CA -0.309 53.741 54.000 0.082 0.000 0.799 89 D CB -0.245 40.587 40.800 0.053 0.000 1.332 89 D HN -0.011 nan 8.370 nan 0.000 0.441 90 E N -0.421 119.812 120.200 0.054 0.000 2.204 90 E HA -0.079 4.265 4.350 -0.010 0.000 0.194 90 E C 1.865 178.499 176.600 0.057 0.000 0.989 90 E CA 1.178 57.610 56.400 0.054 0.000 0.824 90 E CB -0.150 29.569 29.700 0.032 0.000 0.756 90 E HN 0.485 nan 8.360 nan 0.000 0.477 91 A N 1.676 124.518 122.820 0.037 0.000 1.902 91 A HA -0.151 4.162 4.320 -0.010 0.000 0.217 91 A C 2.418 180.010 177.584 0.013 0.000 1.181 91 A CA 1.708 53.755 52.037 0.018 0.000 0.623 91 A CB -0.602 18.409 19.000 0.018 0.000 0.818 91 A HN 0.298 nan 8.150 nan 0.000 0.443 92 A N -1.482 121.367 122.820 0.049 0.000 1.902 92 A HA -0.107 4.207 4.320 -0.010 0.000 0.217 92 A C 2.148 179.744 177.584 0.021 0.000 1.181 92 A CA 1.710 53.791 52.037 0.074 0.000 0.623 92 A CB -0.812 18.277 19.000 0.147 0.000 0.818 92 A HN 0.766 nan 8.150 nan 0.000 0.443 93 Y N 0.687 120.850 120.300 -0.228 0.000 2.145 93 Y HA -0.208 4.336 4.550 -0.010 0.000 0.286 93 Y C 2.329 178.045 175.900 -0.306 0.000 1.145 93 Y CA 2.330 60.090 58.100 -0.566 0.000 1.148 93 Y CB -0.354 37.655 38.460 -0.752 0.000 0.981 93 Y HN 0.315 nan 8.280 nan 0.000 0.507 94 K N -0.608 119.596 120.400 -0.327 0.000 2.063 94 K HA -0.213 4.101 4.320 -0.010 0.000 0.208 94 K C 2.568 178.993 176.600 -0.292 0.000 1.048 94 K CA 1.639 57.727 56.287 -0.331 0.000 0.928 94 K CB -0.509 31.915 32.500 -0.127 0.000 0.713 94 K HN 0.342 nan 8.250 nan 0.000 0.442 95 S N -0.182 115.415 115.700 -0.172 0.000 2.368 95 S HA -0.214 4.250 4.470 -0.010 0.000 0.225 95 S C 1.942 176.456 174.600 -0.143 0.000 1.030 95 S CA 1.620 59.753 58.200 -0.112 0.000 0.999 95 S CB -0.485 62.698 63.200 -0.028 0.000 0.844 95 S HN 0.610 nan 8.310 nan 0.000 0.459 96 H N 2.153 121.068 119.070 -0.259 0.000 2.319 96 H HA -0.063 4.485 4.556 -0.013 0.000 0.297 96 H C 1.851 176.888 175.328 -0.485 0.000 1.097 96 H CA 2.238 58.125 56.048 -0.269 0.000 1.285 96 H CB -0.560 29.086 29.762 -0.192 0.000 1.368 96 H HN 0.639 nan 8.280 nan 0.000 0.495 97 I N -2.138 117.915 120.570 -0.862 0.000 3.291 97 I HA 0.182 4.346 4.170 -0.010 0.000 0.279 97 I C 1.882 177.746 176.117 -0.422 0.000 1.294 97 I CA 1.074 61.725 61.300 -1.081 0.000 1.428 97 I CB -0.189 37.144 38.000 -1.113 0.000 1.070 97 I HN 0.301 nan 8.210 nan 0.000 0.478 98 A N 1.298 123.931 122.820 -0.312 0.000 2.238 98 A HA 0.155 4.468 4.320 -0.010 0.000 0.210 98 A C 1.325 178.829 177.584 -0.135 0.000 1.179 98 A CA 0.561 52.502 52.037 -0.160 0.000 0.827 98 A CB -0.740 18.181 19.000 -0.131 0.000 0.856 98 A HN 0.588 nan 8.150 nan 0.000 0.488 99 T N -2.819 111.603 114.554 -0.221 0.000 2.898 99 T HA 0.322 4.666 4.350 -0.010 0.000 0.301 99 T C -1.725 172.859 174.700 -0.194 0.000 1.049 99 T CA -1.159 60.789 62.100 -0.253 0.000 1.095 99 T CB 0.965 69.481 68.868 -0.587 0.000 0.976 99 T HN -0.034 nan 8.240 nan 0.000 0.539 100 P HA -0.150 nan 4.420 nan 0.000 0.218 100 P C 1.612 178.925 177.300 0.021 0.000 1.149 100 P CA 1.212 64.308 63.100 -0.006 0.000 0.817 100 P CB -0.172 31.560 31.700 0.054 0.000 0.785 101 H N -2.060 117.052 119.070 0.070 0.000 2.357 101 H HA -0.072 4.482 4.556 -0.003 0.000 0.301 101 H C 2.012 177.404 175.328 0.106 0.000 1.082 101 H CA 0.908 57.007 56.048 0.084 0.000 1.342 101 H CB -1.443 28.371 29.762 0.086 0.000 1.389 101 H HN 0.104 nan 8.280 nan 0.000 0.511 102 F N 2.658 122.407 119.950 -0.335 0.000 2.134 102 F HA -0.081 4.438 4.527 -0.013 0.000 0.299 102 F C 2.333 178.110 175.800 -0.039 0.000 1.097 102 F CA 1.411 59.303 58.000 -0.180 0.000 1.264 102 F CB -0.092 38.615 39.000 -0.489 0.000 1.001 102 F HN -0.017 nan 8.300 nan 0.000 0.479 103 K N 0.182 120.541 120.400 -0.069 0.000 2.097 103 K HA -0.208 4.106 4.320 -0.010 0.000 0.205 103 K C 2.169 178.687 176.600 -0.137 0.000 1.050 103 K CA 1.438 57.654 56.287 -0.117 0.000 0.938 103 K CB -0.249 32.231 32.500 -0.032 0.000 0.718 103 K HN 0.241 nan 8.250 nan 0.000 0.442 104 K N 0.573 120.950 120.400 -0.039 0.000 2.032 104 K HA -0.243 4.071 4.320 -0.010 0.000 0.209 104 K C 2.223 178.800 176.600 -0.037 0.000 1.048 104 K CA 1.568 57.869 56.287 0.023 0.000 0.927 104 K CB -0.257 32.323 32.500 0.133 0.000 0.712 104 K HN 0.123 nan 8.250 nan 0.000 0.441 105 Y N 1.566 121.761 120.300 -0.176 0.000 2.114 105 Y HA -0.236 4.307 4.550 -0.011 0.000 0.284 105 Y C 2.206 177.845 175.900 -0.436 0.000 1.143 105 Y CA 2.226 60.159 58.100 -0.279 0.000 1.135 105 Y CB -0.374 37.941 38.460 -0.242 0.000 0.980 105 Y HN -0.002 nan 8.280 nan 0.000 0.499 106 K N 0.683 120.611 120.400 -0.787 0.000 2.026 106 K HA -0.170 4.144 4.320 -0.010 0.000 0.208 106 K C 1.961 178.258 176.600 -0.506 0.000 1.048 106 K CA 2.228 58.041 56.287 -0.789 0.000 0.929 106 K CB -0.305 31.779 32.500 -0.692 0.000 0.713 106 K HN 0.576 nan 8.250 nan 0.000 0.439 107 E N -1.224 118.752 120.200 -0.373 0.000 2.072 107 E HA -0.072 4.272 4.350 -0.010 0.000 0.190 107 E C 2.013 178.417 176.600 -0.327 0.000 0.982 107 E CA 1.018 57.258 56.400 -0.266 0.000 0.803 107 E CB -0.226 29.375 29.700 -0.166 0.000 0.755 107 E HN 0.525 nan 8.360 nan 0.000 0.453 108 G N 1.023 109.531 108.800 -0.487 0.000 2.432 108 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.219 108 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.219 108 G C 1.709 176.158 174.900 -0.750 0.000 1.135 108 G CA 1.492 46.132 45.100 -0.765 0.000 0.767 108 G HN 0.383 nan 8.290 nan 0.000 0.550 109 T N -1.538 112.618 114.554 -0.664 0.000 3.069 109 T HA 0.219 4.562 4.350 -0.010 0.000 0.252 109 T C 2.053 176.608 174.700 -0.242 0.000 1.053 109 T CA 0.368 62.244 62.100 -0.374 0.000 0.964 109 T CB 0.199 68.895 68.868 -0.286 0.000 1.005 109 T HN 0.046 nan 8.240 nan 0.000 0.532 110 L N 3.293 124.360 121.223 -0.260 0.000 1.997 110 L HA 0.053 4.386 4.340 -0.010 0.000 0.216 110 L C 1.031 177.830 176.870 -0.118 0.000 1.074 110 L CA 2.369 57.103 54.840 -0.177 0.000 0.763 110 L CB -1.412 40.554 42.059 -0.154 0.000 0.890 110 L HN 0.535 nan 8.230 nan 0.000 0.434 117 E N 5.862 126.078 120.200 0.026 0.000 2.158 117 E HA 0.610 4.954 4.350 -0.010 0.000 0.271 117 E C -1.164 175.464 176.600 0.047 0.000 0.911 117 E CA -0.661 55.756 56.400 0.030 0.000 0.767 117 E CB 2.119 31.833 29.700 0.023 0.000 1.120 117 E HN 0.505 nan 8.360 nan 0.000 0.405 118 L N 5.041 126.290 121.223 0.044 0.000 2.295 118 L HA 0.467 4.801 4.340 -0.010 0.000 0.281 118 L C -0.540 176.346 176.870 0.026 0.000 1.018 118 L CA -0.444 54.425 54.840 0.047 0.000 0.841 118 L CB 0.625 42.714 42.059 0.050 0.000 1.218 118 L HN 0.464 nan 8.230 nan 0.000 0.424 119 I N 2.732 123.318 120.570 0.027 0.000 2.388 119 I HA 0.193 4.357 4.170 -0.010 0.000 0.281 119 I C -0.312 175.809 176.117 0.007 0.000 1.046 119 I CA -0.634 60.675 61.300 0.017 0.000 1.187 119 I CB 0.990 39.004 38.000 0.023 0.000 1.351 119 I HN 0.451 nan 8.210 nan 0.000 0.472 120 D N 5.861 126.257 120.400 -0.006 0.000 2.424 120 D HA 0.440 5.073 4.640 -0.010 0.000 0.244 120 D C -0.002 176.294 176.300 -0.006 0.000 1.134 120 D CA 0.421 54.411 54.000 -0.016 0.000 0.881 120 D CB 1.690 42.474 40.800 -0.027 0.000 1.191 120 D HN 0.602 nan 8.370 nan 0.000 0.445 121 A N 1.653 124.469 122.820 -0.005 0.000 2.556 121 A HA 0.637 4.950 4.320 -0.010 0.000 0.294 121 A C -0.607 176.974 177.584 -0.004 0.000 1.091 121 A CA -0.721 51.315 52.037 -0.002 0.000 0.704 121 A CB 1.735 20.736 19.000 0.002 0.000 1.300 121 A HN 0.336 nan 8.150 nan 0.000 0.406 122 T N 3.721 118.273 114.554 -0.004 0.000 2.772 122 T HA 0.614 4.958 4.350 -0.010 0.000 0.288 122 T C -2.430 172.266 174.700 -0.007 0.000 0.994 122 T CA -0.725 61.372 62.100 -0.005 0.000 0.951 122 T CB 0.935 69.801 68.868 -0.004 0.000 0.933 122 T HN 0.597 nan 8.240 nan 0.000 0.447 123 P HA 0.188 nan 4.420 nan 0.000 0.271 123 P C 0.752 178.046 177.300 -0.011 0.000 1.216 123 P CA -0.599 62.493 63.100 -0.013 0.000 0.771 123 P CB 1.016 32.706 31.700 -0.016 0.000 0.864 124 L N 3.434 124.650 121.223 -0.012 0.000 2.141 124 L HA 0.054 4.388 4.340 -0.010 0.000 0.209 124 L C 1.002 177.865 176.870 -0.012 0.000 1.094 124 L CA 1.612 56.445 54.840 -0.011 0.000 0.763 124 L CB -0.197 41.856 42.059 -0.011 0.000 0.908 124 L HN 0.363 nan 8.230 nan 0.000 0.437 125 I N 0.764 121.325 120.570 -0.015 0.000 2.595 125 I HA 0.269 4.433 4.170 -0.010 0.000 0.275 125 I C -2.237 173.870 176.117 -0.017 0.000 1.092 125 I CA -1.827 59.464 61.300 -0.015 0.000 1.145 125 I CB 0.875 38.865 38.000 -0.017 0.000 1.276 125 I HN -0.034 nan 8.210 nan 0.000 0.497 126 P HA 0.090 nan 4.420 nan 0.000 0.264 126 P C 1.026 178.317 177.300 -0.015 0.000 1.193 126 P CA 0.723 63.816 63.100 -0.013 0.000 0.763 126 P CB 0.692 32.386 31.700 -0.009 0.000 0.810 127 G N 1.668 110.457 108.800 -0.018 0.000 2.184 127 G HA2 -0.277 3.676 3.960 -0.010 0.000 0.264 127 G HA3 -0.277 3.676 3.960 -0.010 0.000 0.264 127 G C -0.016 174.869 174.900 -0.024 0.000 0.975 127 G CA -0.173 44.916 45.100 -0.019 0.000 0.642 127 G HN 0.592 nan 8.290 nan 0.000 0.536 128 L N 0.970 122.176 121.223 -0.028 0.000 2.499 128 L HA 0.526 4.859 4.340 -0.010 0.000 0.273 128 L C 0.563 177.408 176.870 -0.042 0.000 1.195 128 L CA 0.253 55.073 54.840 -0.032 0.000 0.882 128 L CB 0.418 42.456 42.059 -0.034 0.000 1.133 128 L HN 0.132 nan 8.230 nan 0.000 0.483 131 K N 0.000 120.377 120.400 -0.038 0.000 2.780 131 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 131 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 131 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543