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 1hwt_1_H DATA FIRST_RESID 56 DATA SEQUENCE KRNRIPLSCT ICRKRKVKCD KLRPHCQQCT KTGVAHLCHY MEQTWAEEAE DATA SEQUENCE KELLKDNELK KLRERVKSLE KTL 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 56 K HA 0.000 nan 4.320 nan 0.000 0.000 56 K C 0.000 176.612 176.600 0.020 0.000 0.000 56 K CA 0.000 56.296 56.287 0.016 0.000 0.000 56 K CB 0.000 32.508 32.500 0.013 0.000 0.000 57 R N 0.973 121.487 120.500 0.024 0.000 2.637 57 R HA 0.479 4.820 4.340 0.001 0.000 0.291 57 R C -0.276 176.044 176.300 0.034 0.000 0.963 57 R CA -1.136 54.983 56.100 0.032 0.000 0.901 57 R CB 1.819 32.142 30.300 0.037 0.000 1.160 57 R HN 0.788 nan 8.270 nan 0.000 0.457 58 N N 2.024 120.748 118.700 0.039 0.000 2.739 58 N HA -0.019 4.722 4.740 0.001 0.000 0.266 58 N C -0.805 174.733 175.510 0.047 0.000 1.168 58 N CA -0.224 52.846 53.050 0.033 0.000 1.055 58 N CB 0.399 38.903 38.487 0.029 0.000 1.393 58 N HN 0.366 nan 8.380 nan 0.000 0.514 59 R N 4.062 124.589 120.500 0.045 0.000 2.246 59 R HA 0.357 4.698 4.340 0.001 0.000 0.332 59 R C -0.933 175.390 176.300 0.038 0.000 0.974 59 R CA -0.593 55.545 56.100 0.062 0.000 0.837 59 R CB 0.372 30.712 30.300 0.066 0.000 1.145 59 R HN 0.445 nan 8.270 nan 0.000 0.467 60 I N 6.753 127.336 120.570 0.022 0.000 2.353 60 I HA 0.324 4.494 4.170 0.001 0.000 0.293 60 I C -1.681 174.448 176.117 0.020 0.000 0.992 60 I CA -2.482 58.815 61.300 -0.005 0.000 1.268 60 I CB 1.552 39.513 38.000 -0.066 0.000 1.387 60 I HN 0.474 nan 8.210 nan 0.000 0.478 61 P HA 0.028 nan 4.420 nan 0.000 0.265 61 P C 0.281 177.623 177.300 0.070 0.000 1.193 61 P CA 0.091 63.218 63.100 0.046 0.000 0.765 61 P CB 0.959 32.675 31.700 0.027 0.000 0.823 62 L N 0.692 121.976 121.223 0.102 0.000 2.529 62 L HA 0.030 4.371 4.340 0.001 0.000 0.223 62 L C 1.195 178.197 176.870 0.221 0.000 1.113 62 L CA 0.409 55.333 54.840 0.140 0.000 0.861 62 L CB -0.145 41.998 42.059 0.140 0.000 1.012 62 L HN 0.315 nan 8.230 nan 0.000 0.461 63 S N -0.253 115.542 115.700 0.159 0.000 2.614 63 S HA 0.157 4.627 4.470 0.001 0.000 0.265 63 S C 0.182 174.825 174.600 0.072 0.000 1.303 63 S CA -0.960 57.330 58.200 0.151 0.000 1.000 63 S CB 0.961 64.195 63.200 0.056 0.000 0.935 63 S HN 0.385 nan 8.310 nan 0.000 0.551 64 C N 1.181 120.393 119.300 -0.148 0.000 2.605 64 C HA 0.432 4.893 4.460 0.001 0.000 0.404 64 C C 2.293 177.073 174.990 -0.349 0.000 1.284 64 C CA -0.067 58.610 59.018 -0.569 0.000 2.199 64 C CB -0.467 26.755 27.740 -0.864 0.000 2.647 64 C HN 1.023 nan 8.230 nan 0.000 0.604 65 T N 1.170 115.467 114.554 -0.429 0.000 2.721 65 T HA -0.217 4.133 4.350 0.001 0.000 0.268 65 T C 1.533 176.094 174.700 -0.231 0.000 1.038 65 T CA 2.064 63.974 62.100 -0.316 0.000 1.145 65 T CB -0.501 68.109 68.868 -0.431 0.000 0.858 65 T HN 0.724 nan 8.240 nan 0.000 0.459 66 I N 0.775 121.192 120.570 -0.255 0.000 2.202 66 I HA -0.099 4.072 4.170 0.001 0.000 0.242 66 I C 3.002 179.049 176.117 -0.117 0.000 1.091 66 I CA 0.891 62.095 61.300 -0.160 0.000 1.368 66 I CB -1.266 36.642 38.000 -0.153 0.000 1.058 66 I HN 0.412 nan 8.210 nan 0.000 0.410 67 C N 0.576 119.803 119.300 -0.122 0.000 2.413 67 C HA -0.144 4.316 4.460 0.001 0.000 0.277 67 C C 3.038 177.993 174.990 -0.059 0.000 1.265 67 C CA 0.732 59.705 59.018 -0.075 0.000 1.752 67 C CB -1.121 26.582 27.740 -0.061 0.000 1.998 67 C HN 0.420 nan 8.230 nan 0.000 0.489 68 R N 0.814 121.271 120.500 -0.072 0.000 2.075 68 R HA -0.104 4.237 4.340 0.001 0.000 0.232 68 R C 2.200 178.473 176.300 -0.045 0.000 1.126 68 R CA 1.361 57.431 56.100 -0.050 0.000 0.963 68 R CB -0.172 30.096 30.300 -0.055 0.000 0.858 68 R HN 0.542 nan 8.270 nan 0.000 0.435 69 K N -0.503 119.862 120.400 -0.058 0.000 2.097 69 K HA -0.115 4.205 4.320 0.001 0.000 0.205 69 K C 2.121 178.699 176.600 -0.036 0.000 1.050 69 K CA 1.201 57.461 56.287 -0.045 0.000 0.938 69 K CB 0.010 32.479 32.500 -0.051 0.000 0.718 69 K HN -0.050 nan 8.250 nan 0.000 0.442 70 R N 0.628 121.104 120.500 -0.041 0.000 2.240 70 R HA 0.104 4.444 4.340 0.001 0.000 0.203 70 R C -0.160 176.125 176.300 -0.025 0.000 1.011 70 R CA 0.428 56.509 56.100 -0.032 0.000 1.007 70 R CB 0.222 30.500 30.300 -0.037 0.000 0.911 70 R HN -0.000 nan 8.270 nan 0.000 0.468 71 K N -0.266 120.118 120.400 -0.025 0.000 3.125 71 K HA -0.131 4.190 4.320 0.001 0.000 0.268 71 K C -0.596 175.995 176.600 -0.014 0.000 1.078 71 K CA 0.704 56.981 56.287 -0.017 0.000 0.775 71 K CB -1.933 30.560 32.500 -0.013 0.000 1.253 71 K HN 0.204 nan 8.250 nan 0.000 0.486 72 V N -3.198 116.706 119.914 -0.017 0.000 3.234 72 V HA 0.514 4.634 4.120 0.001 0.000 0.317 72 V C 0.472 176.561 176.094 -0.007 0.000 1.147 72 V CA -1.144 61.148 62.300 -0.013 0.000 1.037 72 V CB 1.893 33.706 31.823 -0.017 0.000 1.148 72 V HN 0.106 nan 8.190 nan 0.000 0.455 73 K N 0.467 120.866 120.400 -0.002 0.000 2.339 73 K HA 0.335 4.655 4.320 0.001 0.000 0.286 73 K C -0.947 175.659 176.600 0.010 0.000 1.050 73 K CA -0.086 56.205 56.287 0.006 0.000 0.956 73 K CB 0.684 33.189 32.500 0.008 0.000 0.990 73 K HN 0.942 nan 8.250 nan 0.000 0.475 74 C N 5.646 124.959 119.300 0.022 0.000 2.303 74 C HA 0.250 4.711 4.460 0.001 0.000 0.326 74 C C 1.417 176.442 174.990 0.058 0.000 1.285 74 C CA -0.722 58.319 59.018 0.039 0.000 1.675 74 C CB -0.194 27.576 27.740 0.050 0.000 2.289 74 C HN 0.927 nan 8.230 nan 0.000 0.512 75 D N 3.041 123.478 120.400 0.063 0.000 2.277 75 D HA -0.069 4.572 4.640 0.001 0.000 0.208 75 D C 0.648 176.999 176.300 0.085 0.000 0.962 75 D CA 0.440 54.477 54.000 0.061 0.000 0.865 75 D CB -0.008 40.822 40.800 0.050 0.000 0.939 75 D HN 0.803 nan 8.370 nan 0.000 0.510 76 K N -0.559 119.931 120.400 0.149 0.000 3.512 76 K HA -0.133 4.188 4.320 0.001 0.000 0.309 76 K C 0.201 176.878 176.600 0.129 0.000 1.350 76 K CA 0.076 56.481 56.287 0.197 0.000 0.960 76 K CB -1.392 31.159 32.500 0.084 0.000 1.290 76 K HN 0.248 nan 8.250 nan 0.000 0.454 77 L N 2.193 123.497 121.223 0.136 0.000 2.543 77 L HA -0.021 4.320 4.340 0.001 0.000 0.285 77 L C 0.763 177.708 176.870 0.124 0.000 1.236 77 L CA 1.369 56.265 54.840 0.092 0.000 0.871 77 L CB 0.175 42.286 42.059 0.087 0.000 1.121 77 L HN 0.078 nan 8.230 nan 0.000 0.501 78 R N 5.211 125.731 120.500 0.035 0.000 2.664 78 R HA 0.395 4.736 4.340 0.001 0.000 0.286 78 R C -1.434 174.866 176.300 -0.000 0.000 0.967 78 R CA -1.537 54.577 56.100 0.024 0.000 0.933 78 R CB 0.637 30.897 30.300 -0.067 0.000 1.146 78 R HN 0.436 nan 8.270 nan 0.000 0.468 79 P HA 0.085 nan 4.420 nan 0.000 0.235 79 P C -0.430 176.930 177.300 0.100 0.000 1.177 79 P CA 0.770 63.837 63.100 -0.055 0.000 0.785 79 P CB 0.538 32.090 31.700 -0.247 0.000 0.885 80 H N -0.021 119.135 119.070 0.144 0.000 2.600 80 H HA 0.257 4.814 4.556 0.001 0.000 0.357 80 H C 0.280 175.656 175.328 0.080 0.000 1.106 80 H CA -1.452 54.647 56.048 0.085 0.000 1.193 80 H CB 1.121 30.871 29.762 -0.020 0.000 1.594 80 H HN 0.116 nan 8.280 nan 0.000 0.526 81 C N 2.094 121.510 119.300 0.194 0.000 2.595 81 C HA 0.187 4.647 4.460 0.001 0.000 0.384 81 C C 1.838 176.866 174.990 0.063 0.000 1.289 81 C CA -0.651 58.448 59.018 0.134 0.000 2.372 81 C CB 0.982 28.799 27.740 0.128 0.000 2.593 81 C HN 0.707 nan 8.230 nan 0.000 0.639 82 Q N 0.549 120.381 119.800 0.052 0.000 2.226 82 Q HA -0.158 4.182 4.340 0.001 0.000 0.204 82 Q C 2.135 178.140 176.000 0.007 0.000 0.975 82 Q CA 1.878 57.696 55.803 0.026 0.000 0.866 82 Q CB -0.461 28.293 28.738 0.026 0.000 0.915 82 Q HN 0.978 nan 8.270 nan 0.000 0.440 83 Q N -0.458 119.345 119.800 0.006 0.000 2.046 83 Q HA -0.083 4.258 4.340 0.001 0.000 0.200 83 Q C 2.102 178.084 176.000 -0.030 0.000 0.975 83 Q CA 1.689 57.486 55.803 -0.010 0.000 0.836 83 Q CB -0.442 28.290 28.738 -0.011 0.000 0.896 83 Q HN 0.372 nan 8.270 nan 0.000 0.428 84 C N -0.345 118.929 119.300 -0.044 0.000 2.446 84 C HA -0.067 4.394 4.460 0.001 0.000 0.277 84 C C 2.603 177.546 174.990 -0.078 0.000 1.275 84 C CA 1.338 60.311 59.018 -0.075 0.000 1.727 84 C CB -1.106 26.568 27.740 -0.110 0.000 2.010 84 C HN 0.626 nan 8.230 nan 0.000 0.486 85 T N 0.631 115.147 114.554 -0.062 0.000 2.708 85 T HA -0.159 4.192 4.350 0.001 0.000 0.266 85 T C 1.856 176.532 174.700 -0.040 0.000 1.037 85 T CA 1.357 63.419 62.100 -0.063 0.000 1.146 85 T CB -0.222 68.627 68.868 -0.032 0.000 0.865 85 T HN 0.355 nan 8.240 nan 0.000 0.435 86 K N 1.166 121.552 120.400 -0.024 0.000 2.209 86 K HA -0.036 4.284 4.320 0.001 0.000 0.204 86 K C 2.176 178.764 176.600 -0.020 0.000 1.048 86 K CA 1.237 57.515 56.287 -0.016 0.000 0.940 86 K CB -0.405 32.089 32.500 -0.009 0.000 0.729 86 K HN 0.576 nan 8.250 nan 0.000 0.451 87 T N -3.843 110.694 114.554 -0.029 0.000 3.176 87 T HA 0.295 4.646 4.350 0.001 0.000 0.263 87 T C 0.982 175.662 174.700 -0.033 0.000 1.021 87 T CA 0.107 62.190 62.100 -0.028 0.000 0.905 87 T CB 0.253 69.104 68.868 -0.029 0.000 1.057 87 T HN 0.224 nan 8.240 nan 0.000 0.558 88 G N 1.105 109.882 108.800 -0.038 0.000 2.176 88 G HA2 -0.235 3.726 3.960 0.001 0.000 0.252 88 G HA3 -0.235 3.726 3.960 0.001 0.000 0.252 88 G C 0.416 175.286 174.900 -0.049 0.000 1.024 88 G CA 0.344 45.422 45.100 -0.038 0.000 0.755 88 G HN 1.616 nan 8.290 nan 0.000 0.507 89 V N -4.592 115.274 119.914 -0.080 0.000 3.070 89 V HA 0.767 4.887 4.120 0.001 0.000 0.355 89 V C 1.834 177.819 176.094 -0.183 0.000 1.400 89 V CA 0.507 62.750 62.300 -0.094 0.000 1.170 89 V CB -0.275 31.503 31.823 -0.074 0.000 1.169 89 V HN 1.349 nan 8.190 nan 0.000 0.554 90 A N 1.083 123.747 122.820 -0.261 0.000 1.894 90 A HA -0.277 4.044 4.320 0.001 0.000 0.220 90 A C 1.859 178.944 177.584 -0.832 0.000 1.237 90 A CA 2.668 54.431 52.037 -0.458 0.000 0.660 90 A CB -1.136 17.547 19.000 -0.530 0.000 0.835 90 A HN 0.787 nan 8.150 nan 0.000 0.461 91 H N -1.580 117.202 119.070 -0.481 0.000 2.562 91 H HA 0.116 4.672 4.556 0.001 0.000 0.272 91 H C 0.936 176.071 175.328 -0.322 0.000 1.019 91 H CA 0.656 56.350 56.048 -0.589 0.000 1.160 91 H CB -0.008 29.653 29.762 -0.168 0.000 1.334 91 H HN 0.315 nan 8.280 nan 0.000 0.611 92 L N -0.276 120.836 121.223 -0.184 0.000 2.616 92 L HA 0.088 4.428 4.340 0.001 0.000 0.229 92 L C 0.837 177.705 176.870 -0.002 0.000 1.110 92 L CA 0.171 54.988 54.840 -0.038 0.000 0.884 92 L CB 0.280 42.313 42.059 -0.043 0.000 1.115 92 L HN 0.180 nan 8.230 nan 0.000 0.481 93 C N 2.460 121.665 119.300 -0.158 0.000 2.576 93 C HA 0.469 4.930 4.460 0.001 0.000 0.401 93 C C 0.067 175.116 174.990 0.097 0.000 1.314 93 C CA -0.260 58.685 59.018 -0.122 0.000 1.855 93 C CB -1.655 25.999 27.740 -0.143 0.000 2.537 93 C HN 0.646 nan 8.230 nan 0.000 0.578 94 H N 3.035 121.993 119.070 -0.186 0.000 2.981 94 H HA 0.444 5.001 4.556 0.001 0.000 0.327 94 H C -2.132 173.002 175.328 -0.323 0.000 1.342 94 H CA -0.653 55.338 56.048 -0.096 0.000 1.123 94 H CB 0.592 30.370 29.762 0.027 0.000 1.851 94 H HN 0.568 nan 8.280 nan 0.000 0.531 95 Y N 0.510 120.876 120.300 0.111 0.000 2.524 95 Y HA 0.397 4.947 4.550 0.001 0.000 0.344 95 Y C 0.877 176.806 175.900 0.048 0.000 1.012 95 Y CA -1.276 56.834 58.100 0.016 0.000 1.068 95 Y CB 1.881 40.347 38.460 0.009 0.000 1.249 95 Y HN 0.401 nan 8.280 nan 0.000 0.468 96 M N 1.351 121.039 119.600 0.146 0.000 2.238 96 M HA 0.163 4.643 4.480 0.001 0.000 0.347 96 M C 0.009 176.317 176.300 0.014 0.000 1.173 96 M CA -0.117 55.225 55.300 0.070 0.000 1.147 96 M CB 0.432 33.043 32.600 0.018 0.000 1.547 96 M HN 0.569 nan 8.290 nan 0.000 0.455 97 E N 2.681 122.869 120.200 -0.020 0.000 2.344 97 E HA 0.052 4.403 4.350 0.001 0.000 0.270 97 E C -0.560 175.925 176.600 -0.192 0.000 1.021 97 E CA 0.129 56.477 56.400 -0.086 0.000 0.887 97 E CB 0.815 30.479 29.700 -0.059 0.000 0.997 97 E HN 0.433 nan 8.360 nan 0.000 0.429 98 Q N 1.926 121.520 119.800 -0.344 0.000 2.241 98 Q HA 0.149 4.489 4.340 0.001 0.000 0.254 98 Q C 0.925 176.606 176.000 -0.532 0.000 0.917 98 Q CA -0.244 55.171 55.803 -0.647 0.000 0.919 98 Q CB 1.572 29.516 28.738 -1.324 0.000 1.237 98 Q HN 0.480 nan 8.270 nan 0.000 0.434 99 T N 1.891 116.172 114.554 -0.455 0.000 2.720 99 T HA -0.118 4.232 4.350 0.001 0.000 0.268 99 T C 1.191 175.841 174.700 -0.084 0.000 1.037 99 T CA 1.531 63.512 62.100 -0.198 0.000 1.144 99 T CB -0.039 68.780 68.868 -0.082 0.000 0.864 99 T HN 0.734 nan 8.240 nan 0.000 0.444 100 W N 0.504 121.808 121.300 0.006 0.000 3.180 100 W HA 0.600 5.260 4.660 0.000 0.000 0.254 100 W C 1.483 178.001 176.519 -0.000 0.000 1.318 100 W CA 0.198 57.544 57.345 0.002 0.000 1.608 100 W CB -0.423 29.037 29.460 0.001 0.000 1.124 100 W HN 0.212 nan 8.180 nan 0.000 0.694 101 A N 0.347 123.194 122.820 0.045 0.000 2.167 101 A HA 0.007 4.327 4.320 0.001 0.000 0.208 101 A C 1.984 179.579 177.584 0.018 0.000 1.198 101 A CA 0.108 52.191 52.037 0.076 0.000 0.863 101 A CB -0.297 18.624 19.000 -0.131 0.000 0.904 101 A HN 0.004 nan 8.150 nan 0.000 0.484 102 E N 1.171 121.355 120.200 -0.027 0.000 2.113 102 E HA -0.281 4.070 4.350 0.001 0.000 0.210 102 E C 1.652 178.260 176.600 0.013 0.000 1.040 102 E CA 2.188 58.579 56.400 -0.016 0.000 0.847 102 E CB -0.109 29.580 29.700 -0.018 0.000 0.755 102 E HN 0.742 nan 8.360 nan 0.000 0.459 103 E N 0.050 120.271 120.200 0.035 0.000 2.047 103 E HA -0.098 4.252 4.350 0.001 0.000 0.191 103 E C 1.967 178.588 176.600 0.035 0.000 0.987 103 E CA 1.324 57.745 56.400 0.035 0.000 0.799 103 E CB -0.335 29.393 29.700 0.046 0.000 0.752 103 E HN 0.325 nan 8.360 nan 0.000 0.449 104 A N 0.615 123.466 122.820 0.051 0.000 2.019 104 A HA -0.212 4.109 4.320 0.001 0.000 0.219 104 A C 2.026 179.628 177.584 0.030 0.000 1.164 104 A CA 1.610 53.675 52.037 0.046 0.000 0.644 104 A CB -0.344 18.699 19.000 0.071 0.000 0.805 104 A HN 0.162 nan 8.150 nan 0.000 0.449 105 E N -0.254 119.959 120.200 0.023 0.000 2.033 105 E HA -0.117 4.234 4.350 0.001 0.000 0.189 105 E C 2.016 178.620 176.600 0.008 0.000 0.979 105 E CA 1.349 57.754 56.400 0.009 0.000 0.802 105 E CB -0.116 29.582 29.700 -0.003 0.000 0.763 105 E HN 0.576 nan 8.360 nan 0.000 0.449 106 K N 0.544 120.949 120.400 0.008 0.000 2.074 106 K HA -0.274 4.046 4.320 0.001 0.000 0.209 106 K C 1.952 178.557 176.600 0.008 0.000 1.048 106 K CA 1.906 58.197 56.287 0.007 0.000 0.926 106 K CB -0.029 32.476 32.500 0.008 0.000 0.713 106 K HN 0.032 nan 8.250 nan 0.000 0.444 107 E N 0.039 120.246 120.200 0.011 0.000 2.028 107 E HA -0.165 4.186 4.350 0.001 0.000 0.191 107 E C 1.899 178.504 176.600 0.008 0.000 0.988 107 E CA 1.163 57.569 56.400 0.010 0.000 0.799 107 E CB -0.113 29.595 29.700 0.014 0.000 0.755 107 E HN 0.158 nan 8.360 nan 0.000 0.447 108 L N 0.334 121.562 121.223 0.009 0.000 2.013 108 L HA -0.207 4.133 4.340 0.001 0.000 0.212 108 L C 2.069 178.941 176.870 0.004 0.000 1.073 108 L CA 1.369 56.212 54.840 0.006 0.000 0.753 108 L CB -0.465 41.597 42.059 0.005 0.000 0.890 108 L HN 0.238 nan 8.230 nan 0.000 0.432 109 L N -0.354 120.871 121.223 0.004 0.000 2.046 109 L HA -0.228 4.112 4.340 0.001 0.000 0.208 109 L C 2.511 179.383 176.870 0.002 0.000 1.077 109 L CA 1.692 56.534 54.840 0.002 0.000 0.747 109 L CB -1.150 40.911 42.059 0.002 0.000 0.896 109 L HN 0.382 nan 8.230 nan 0.000 0.432 110 K N -0.682 119.720 120.400 0.003 0.000 2.097 110 K HA -0.191 4.130 4.320 0.001 0.000 0.206 110 K C 1.618 178.220 176.600 0.003 0.000 1.049 110 K CA 1.533 57.821 56.287 0.003 0.000 0.933 110 K CB 0.022 32.524 32.500 0.004 0.000 0.717 110 K HN 0.228 nan 8.250 nan 0.000 0.442 111 D N 0.659 121.061 120.400 0.003 0.000 2.117 111 D HA -0.172 4.468 4.640 0.001 0.000 0.198 111 D C 1.715 178.016 176.300 0.002 0.000 0.982 111 D CA 0.766 54.768 54.000 0.002 0.000 0.828 111 D CB -0.357 40.445 40.800 0.003 0.000 0.967 111 D HN 0.339 nan 8.370 nan 0.000 0.464 112 N N 0.956 119.656 118.700 0.001 0.000 2.142 112 N HA -0.184 4.556 4.740 0.001 0.000 0.186 112 N C 1.656 177.166 175.510 0.000 0.000 1.023 112 N CA 0.911 53.961 53.050 0.001 0.000 0.852 112 N CB 0.104 38.591 38.487 0.000 0.000 0.998 112 N HN 0.238 nan 8.380 nan 0.000 0.424 113 E N 0.033 120.234 120.200 0.001 0.000 2.106 113 E HA -0.099 4.252 4.350 0.001 0.000 0.192 113 E C 2.138 178.738 176.600 0.000 0.000 0.984 113 E CA 0.655 57.055 56.400 0.000 0.000 0.806 113 E CB 0.135 29.835 29.700 0.000 0.000 0.750 113 E HN 0.137 nan 8.360 nan 0.000 0.458 114 L N 1.025 122.249 121.223 0.001 0.000 2.056 114 L HA -0.093 4.247 4.340 0.001 0.000 0.207 114 L C 2.685 179.556 176.870 0.001 0.000 1.078 114 L CA 1.524 56.364 54.840 0.001 0.000 0.749 114 L CB -1.046 41.014 42.059 0.001 0.000 0.901 114 L HN 0.249 nan 8.230 nan 0.000 0.433 115 K N -0.243 120.157 120.400 0.001 0.000 2.009 115 K HA -0.202 4.119 4.320 0.001 0.000 0.210 115 K C 2.298 178.898 176.600 0.000 0.000 1.049 115 K CA 1.503 57.791 56.287 0.001 0.000 0.929 115 K CB -0.185 32.316 32.500 0.001 0.000 0.714 115 K HN 0.319 nan 8.250 nan 0.000 0.440 116 K N 0.643 121.043 120.400 0.000 0.000 2.103 116 K HA -0.033 4.287 4.320 0.001 0.000 0.204 116 K C 2.323 178.923 176.600 -0.000 0.000 1.052 116 K CA 0.563 56.850 56.287 -0.000 0.000 0.945 116 K CB -0.226 32.274 32.500 -0.000 0.000 0.722 116 K HN 0.180 nan 8.250 nan 0.000 0.443 117 L N 0.698 121.921 121.223 -0.000 0.000 2.083 117 L HA -0.168 4.172 4.340 0.001 0.000 0.209 117 L C 2.577 179.447 176.870 -0.000 0.000 1.083 117 L CA 1.222 56.062 54.840 -0.000 0.000 0.752 117 L CB -0.205 41.854 42.059 -0.000 0.000 0.899 117 L HN 0.157 nan 8.230 nan 0.000 0.433 118 R N -0.310 120.190 120.500 0.000 0.000 2.090 118 R HA -0.128 4.213 4.340 0.001 0.000 0.228 118 R C 2.055 178.355 176.300 0.000 0.000 1.110 118 R CA 1.073 57.173 56.100 0.000 0.000 0.973 118 R CB -0.172 30.129 30.300 0.000 0.000 0.869 118 R HN 0.435 nan 8.270 nan 0.000 0.440 119 E N 0.178 120.378 120.200 0.000 0.000 2.204 119 E HA -0.194 4.157 4.350 0.001 0.000 0.194 119 E C 1.991 178.591 176.600 -0.000 0.000 0.989 119 E CA 0.829 57.229 56.400 0.000 0.000 0.824 119 E CB 0.043 29.743 29.700 0.000 0.000 0.756 119 E HN 0.097 nan 8.360 nan 0.000 0.477 120 R N 0.447 120.947 120.500 -0.000 0.000 2.073 120 R HA -0.075 4.266 4.340 0.001 0.000 0.229 120 R C 2.052 178.352 176.300 -0.000 0.000 1.120 120 R CA 0.808 56.908 56.100 -0.001 0.000 0.967 120 R CB -0.241 30.059 30.300 -0.001 0.000 0.862 120 R HN -0.021 nan 8.270 nan 0.000 0.436 121 V N 1.283 121.197 119.914 -0.000 0.000 2.307 121 V HA -0.227 3.893 4.120 0.001 0.000 0.245 121 V C 2.350 178.444 176.094 -0.000 0.000 1.045 121 V CA 2.161 64.461 62.300 -0.000 0.000 1.024 121 V CB -0.536 31.287 31.823 -0.000 0.000 0.651 121 V HN 0.426 nan 8.190 nan 0.000 0.449 122 K N -0.151 120.249 120.400 -0.000 0.000 2.057 122 K HA -0.206 4.115 4.320 0.001 0.000 0.207 122 K C 2.432 179.032 176.600 -0.000 0.000 1.049 122 K CA 1.952 58.239 56.287 -0.000 0.000 0.931 122 K CB -0.334 32.166 32.500 0.000 0.000 0.714 122 K HN 0.358 nan 8.250 nan 0.000 0.440 123 S N -0.014 115.686 115.700 -0.000 0.000 2.368 123 S HA -0.058 4.413 4.470 0.001 0.000 0.224 123 S C 1.786 176.386 174.600 -0.000 0.000 1.029 123 S CA 0.842 59.042 58.200 -0.000 0.000 0.988 123 S CB -0.173 63.027 63.200 -0.000 0.000 0.838 123 S HN 0.238 nan 8.310 nan 0.000 0.462 124 L N 1.868 123.090 121.223 -0.000 0.000 2.017 124 L HA 0.021 4.361 4.340 0.001 0.000 0.208 124 L C 2.389 179.258 176.870 -0.000 0.000 1.073 124 L CA 1.755 56.595 54.840 -0.001 0.000 0.745 124 L CB -1.236 40.822 42.059 -0.001 0.000 0.894 124 L HN 0.341 nan 8.230 nan 0.000 0.432 125 E N -0.778 119.421 120.200 -0.000 0.000 2.153 125 E HA -0.260 4.090 4.350 0.001 0.000 0.194 125 E C 2.156 178.755 176.600 -0.000 0.000 0.988 125 E CA 1.103 57.503 56.400 -0.000 0.000 0.811 125 E CB 0.025 29.725 29.700 -0.000 0.000 0.746 125 E HN 0.311 nan 8.360 nan 0.000 0.466 126 K N -0.028 120.372 120.400 -0.000 0.000 1.984 126 K HA -0.094 4.227 4.320 0.001 0.000 0.209 126 K C 2.104 178.704 176.600 -0.000 0.000 1.046 126 K CA 1.641 57.928 56.287 -0.000 0.000 0.934 126 K CB -0.171 32.329 32.500 -0.000 0.000 0.717 126 K HN -0.013 nan 8.250 nan 0.000 0.438 127 T N 1.720 116.273 114.554 -0.000 0.000 2.474 127 T HA -0.168 4.183 4.350 0.001 0.000 0.254 127 T C 0.710 175.410 174.700 -0.000 0.000 1.191 127 T CA 0.845 62.945 62.100 -0.000 0.000 1.231 127 T CB -0.412 68.456 68.868 -0.000 0.000 0.865 127 T HN 0.049 nan 8.240 nan 0.000 0.398 128 L N 0.000 121.223 121.223 -0.000 0.000 2.949 128 L HA 0.000 4.340 4.340 0.001 0.000 0.249 128 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 128 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502