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 2hap_1_D DATA FIRST_RESID 56 DATA SEQUENCE KRNRIPLRCT ICRKRKVKCD KLRPHCQQCT KTGVAHLCHY MEQTWAEEAE DATA SEQUENCE KELLKDNELK KLRERVKSLE KTLSK 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 56.297 56.287 0.016 0.000 0.000 56 K CB 0.000 32.508 32.500 0.014 0.000 0.000 57 R N 0.522 121.036 120.500 0.024 0.000 2.700 57 R HA 0.532 4.871 4.340 -0.000 0.000 0.253 57 R C -0.099 176.222 176.300 0.035 0.000 1.091 57 R CA -0.956 55.164 56.100 0.032 0.000 1.104 57 R CB 1.277 31.598 30.300 0.036 0.000 1.202 57 R HN 0.582 nan 8.270 nan 0.000 0.532 58 N N 1.157 119.885 118.700 0.046 0.000 2.696 58 N HA 0.139 4.879 4.740 -0.000 0.000 0.246 58 N C -1.129 174.419 175.510 0.065 0.000 1.057 58 N CA -0.250 52.828 53.050 0.046 0.000 0.867 58 N CB 0.936 39.449 38.487 0.043 0.000 1.141 58 N HN 0.343 nan 8.380 nan 0.000 0.517 59 R N 4.067 124.601 120.500 0.058 0.000 2.387 59 R HA 0.471 4.811 4.340 -0.000 0.000 0.314 59 R C -0.764 175.568 176.300 0.052 0.000 0.958 59 R CA -0.529 55.616 56.100 0.075 0.000 0.846 59 R CB 1.112 31.454 30.300 0.069 0.000 1.147 59 R HN 0.505 nan 8.270 nan 0.000 0.447 60 I N 6.054 126.654 120.570 0.050 0.000 2.404 60 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 60 I C -1.945 174.197 176.117 0.041 0.000 0.992 60 I CA -2.538 58.772 61.300 0.018 0.000 1.149 60 I CB 1.857 39.831 38.000 -0.043 0.000 1.315 60 I HN 0.418 nan 8.210 nan 0.000 0.446 61 P HA -0.017 nan 4.420 nan 0.000 0.264 61 P C 0.270 177.621 177.300 0.084 0.000 1.173 61 P CA 0.300 63.434 63.100 0.057 0.000 0.761 61 P CB 0.546 32.270 31.700 0.038 0.000 0.794 62 L N 1.396 122.683 121.223 0.107 0.000 2.640 62 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 62 L C 1.306 178.292 176.870 0.194 0.000 1.123 62 L CA 0.193 55.115 54.840 0.137 0.000 0.900 62 L CB -0.042 42.097 42.059 0.132 0.000 1.146 62 L HN 0.277 nan 8.230 nan 0.000 0.484 63 R N -0.203 120.392 120.500 0.160 0.000 2.528 63 R HA 0.284 4.624 4.340 -0.000 0.000 0.271 63 R C -0.007 176.365 176.300 0.120 0.000 1.056 63 R CA -0.656 55.541 56.100 0.162 0.000 1.117 63 R CB 1.056 31.396 30.300 0.066 0.000 1.085 63 R HN 0.195 nan 8.270 nan 0.000 0.530 64 C N 0.462 119.733 119.300 -0.048 0.000 2.662 64 C HA 0.072 4.532 4.460 -0.000 0.000 0.420 64 C C 2.250 177.060 174.990 -0.301 0.000 1.314 64 C CA -0.234 58.481 59.018 -0.506 0.000 1.963 64 C CB 0.291 27.569 27.740 -0.770 0.000 2.686 64 C HN 1.014 nan 8.230 nan 0.000 0.609 65 T N 1.192 115.520 114.554 -0.376 0.000 2.897 65 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 65 T C 1.506 176.072 174.700 -0.222 0.000 1.084 65 T CA 1.657 63.595 62.100 -0.271 0.000 1.123 65 T CB -0.487 68.185 68.868 -0.327 0.000 0.865 65 T HN 0.767 nan 8.240 nan 0.000 0.496 66 I N 1.362 121.774 120.570 -0.263 0.000 2.094 66 I HA -0.075 4.095 4.170 -0.000 0.000 0.234 66 I C 2.655 178.704 176.117 -0.112 0.000 1.063 66 I CA 1.504 62.703 61.300 -0.169 0.000 1.328 66 I CB -0.469 37.434 38.000 -0.163 0.000 1.058 66 I HN 0.547 nan 8.210 nan 0.000 0.400 67 C N 1.841 121.076 119.300 -0.108 0.000 2.399 67 C HA 0.150 4.610 4.460 -0.000 0.000 0.348 67 C C 2.193 177.155 174.990 -0.046 0.000 1.318 67 C CA -0.397 58.583 59.018 -0.064 0.000 1.621 67 C CB -1.308 26.402 27.740 -0.050 0.000 1.683 67 C HN 0.462 nan 8.230 nan 0.000 0.595 68 R N 0.915 121.382 120.500 -0.055 0.000 2.287 68 R HA 0.160 4.499 4.340 -0.000 0.000 0.197 68 R C 1.969 178.251 176.300 -0.030 0.000 0.900 68 R CA 0.411 56.491 56.100 -0.033 0.000 1.052 68 R CB -0.436 29.840 30.300 -0.039 0.000 1.117 68 R HN 0.509 nan 8.270 nan 0.000 0.568 69 K N 0.750 121.125 120.400 -0.041 0.000 2.167 69 K HA 0.036 4.355 4.320 -0.000 0.000 0.203 69 K C 1.584 178.169 176.600 -0.025 0.000 1.052 69 K CA 0.633 56.901 56.287 -0.032 0.000 0.956 69 K CB 0.203 32.679 32.500 -0.040 0.000 0.735 69 K HN 0.066 nan 8.250 nan 0.000 0.451 70 R N 0.622 121.104 120.500 -0.029 0.000 2.323 70 R HA 0.014 4.354 4.340 -0.000 0.000 0.198 70 R C 0.128 176.419 176.300 -0.015 0.000 0.988 70 R CA 0.213 56.299 56.100 -0.022 0.000 1.041 70 R CB 0.010 30.294 30.300 -0.026 0.000 0.926 70 R HN 0.030 nan 8.270 nan 0.000 0.476 71 K N -0.285 120.107 120.400 -0.013 0.000 3.035 71 K HA -0.164 4.155 4.320 -0.000 0.000 0.262 71 K C -0.012 176.586 176.600 -0.004 0.000 1.024 71 K CA 0.876 57.159 56.287 -0.006 0.000 0.748 71 K CB -1.503 30.994 32.500 -0.004 0.000 1.247 71 K HN 0.253 nan 8.250 nan 0.000 0.482 72 V N -3.485 116.426 119.914 -0.005 0.000 3.420 72 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 72 V C 0.356 176.453 176.094 0.005 0.000 1.201 72 V CA -0.874 61.425 62.300 -0.001 0.000 0.995 72 V CB 1.556 33.375 31.823 -0.005 0.000 1.244 72 V HN 0.128 nan 8.190 nan 0.000 0.466 73 K N 0.237 120.642 120.400 0.008 0.000 2.262 73 K HA 0.460 4.780 4.320 -0.000 0.000 0.282 73 K C -1.040 175.574 176.600 0.023 0.000 1.066 73 K CA -0.362 55.935 56.287 0.016 0.000 0.901 73 K CB 0.697 33.205 32.500 0.015 0.000 1.089 73 K HN 0.929 nan 8.250 nan 0.000 0.476 74 C N 6.376 125.698 119.300 0.037 0.000 2.255 74 C HA 0.266 4.726 4.460 -0.000 0.000 0.326 74 C C -0.399 174.634 174.990 0.073 0.000 1.258 74 C CA -0.872 58.181 59.018 0.058 0.000 1.676 74 C CB -0.350 27.439 27.740 0.082 0.000 2.314 74 C HN 0.867 nan 8.230 nan 0.000 0.509 75 D N 4.624 125.066 120.400 0.069 0.000 2.374 75 D HA 0.056 4.696 4.640 -0.000 0.000 0.240 75 D C 0.068 176.429 176.300 0.102 0.000 1.229 75 D CA -0.319 53.719 54.000 0.063 0.000 0.895 75 D CB 0.590 41.418 40.800 0.047 0.000 1.046 75 D HN 0.474 nan 8.370 nan 0.000 0.498 76 K N 1.659 122.115 120.400 0.093 0.000 3.354 76 K HA 0.036 4.356 4.320 -0.000 0.000 0.295 76 K C 0.299 176.890 176.600 -0.014 0.000 0.831 76 K CA -0.323 56.019 56.287 0.091 0.000 1.056 76 K CB -0.635 31.852 32.500 -0.022 0.000 1.090 76 K HN 0.418 nan 8.250 nan 0.000 0.410 77 L N 0.871 122.141 121.223 0.079 0.000 2.461 77 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 77 L C -0.156 176.752 176.870 0.064 0.000 1.197 77 L CA 0.582 55.449 54.840 0.044 0.000 0.836 77 L CB 0.488 42.584 42.059 0.063 0.000 1.105 77 L HN 0.219 nan 8.230 nan 0.000 0.477 78 R N 4.578 125.073 120.500 -0.009 0.000 2.740 78 R HA 0.422 4.761 4.340 -0.000 0.000 0.282 78 R C -1.723 174.548 176.300 -0.049 0.000 0.969 78 R CA -1.364 54.723 56.100 -0.022 0.000 0.918 78 R CB 0.799 31.041 30.300 -0.097 0.000 1.175 78 R HN 0.596 nan 8.270 nan 0.000 0.464 79 P HA -0.007 nan 4.420 nan 0.000 0.225 79 P C -0.421 176.656 177.300 -0.372 0.000 1.156 79 P CA 1.021 63.946 63.100 -0.292 0.000 0.787 79 P CB 0.468 31.867 31.700 -0.501 0.000 0.802 80 H N 0.083 119.239 119.070 0.143 0.000 2.744 80 H HA 0.197 4.753 4.556 -0.000 0.000 0.339 80 H C 0.304 175.678 175.328 0.076 0.000 1.004 80 H CA -1.372 54.724 56.048 0.079 0.000 1.257 80 H CB 1.034 30.764 29.762 -0.053 0.000 1.552 80 H HN 0.132 nan 8.280 nan 0.000 0.522 81 C N 2.633 122.066 119.300 0.221 0.000 2.563 81 C HA -0.024 4.436 4.460 -0.000 0.000 0.411 81 C C 2.175 177.212 174.990 0.077 0.000 1.386 81 C CA -0.343 58.768 59.018 0.155 0.000 1.703 81 C CB 0.186 28.013 27.740 0.145 0.000 2.596 81 C HN 0.862 nan 8.230 nan 0.000 0.605 82 Q N 1.426 121.261 119.800 0.059 0.000 2.152 82 Q HA -0.225 4.114 4.340 -0.000 0.000 0.206 82 Q C 2.314 178.322 176.000 0.013 0.000 0.985 82 Q CA 2.528 58.349 55.803 0.030 0.000 0.863 82 Q CB -0.481 28.273 28.738 0.026 0.000 0.904 82 Q HN 1.000 nan 8.270 nan 0.000 0.422 83 Q N -1.429 118.380 119.800 0.016 0.000 2.181 83 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 83 Q C 1.836 177.824 176.000 -0.019 0.000 0.980 83 Q CA 2.003 57.806 55.803 -0.000 0.000 0.862 83 Q CB -0.371 28.369 28.738 0.003 0.000 0.905 83 Q HN 0.517 nan 8.270 nan 0.000 0.429 84 C N -1.253 118.030 119.300 -0.028 0.000 2.522 84 C HA 0.004 4.463 4.460 -0.000 0.000 0.280 84 C C 2.581 177.531 174.990 -0.065 0.000 1.303 84 C CA 0.986 59.969 59.018 -0.059 0.000 1.709 84 C CB -0.917 26.770 27.740 -0.088 0.000 2.071 84 C HN 0.589 nan 8.230 nan 0.000 0.492 85 T N 1.107 115.628 114.554 -0.056 0.000 2.721 85 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 85 T C 1.731 176.405 174.700 -0.042 0.000 1.038 85 T CA 1.516 63.578 62.100 -0.063 0.000 1.145 85 T CB -0.229 68.620 68.868 -0.032 0.000 0.858 85 T HN 0.619 nan 8.240 nan 0.000 0.459 86 K N 0.643 121.027 120.400 -0.028 0.000 2.167 86 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 86 K C 2.033 178.620 176.600 -0.022 0.000 1.052 86 K CA 1.322 57.597 56.287 -0.019 0.000 0.956 86 K CB -0.069 32.425 32.500 -0.011 0.000 0.735 86 K HN 0.430 nan 8.250 nan 0.000 0.451 87 T N -1.697 112.840 114.554 -0.029 0.000 3.330 87 T HA 0.249 4.598 4.350 -0.000 0.000 0.249 87 T C 1.021 175.700 174.700 -0.034 0.000 0.980 87 T CA 0.109 62.192 62.100 -0.029 0.000 0.920 87 T CB 0.137 68.987 68.868 -0.029 0.000 1.065 87 T HN 0.339 nan 8.240 nan 0.000 0.588 88 G N 1.051 109.829 108.800 -0.036 0.000 2.203 88 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.263 88 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.263 88 G C 0.402 175.272 174.900 -0.050 0.000 1.012 88 G CA 0.354 45.432 45.100 -0.037 0.000 0.749 88 G HN 1.637 nan 8.290 nan 0.000 0.512 89 V N -4.425 115.443 119.914 -0.077 0.000 2.771 89 V HA 0.804 4.924 4.120 -0.000 0.000 0.355 89 V C 1.572 177.556 176.094 -0.183 0.000 1.289 89 V CA 0.221 62.462 62.300 -0.098 0.000 1.231 89 V CB -0.198 31.578 31.823 -0.077 0.000 1.396 89 V HN 1.187 nan 8.190 nan 0.000 0.628 90 A N 0.921 123.587 122.820 -0.256 0.000 1.859 90 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 90 A C 1.869 178.926 177.584 -0.878 0.000 1.209 90 A CA 2.480 54.234 52.037 -0.471 0.000 0.639 90 A CB -1.042 17.612 19.000 -0.576 0.000 0.835 90 A HN 0.788 nan 8.150 nan 0.000 0.450 91 H N -0.453 118.285 119.070 -0.553 0.000 2.562 91 H HA 0.141 4.697 4.556 -0.000 0.000 0.272 91 H C 1.120 176.246 175.328 -0.337 0.000 1.019 91 H CA 0.794 56.438 56.048 -0.673 0.000 1.160 91 H CB -0.224 29.381 29.762 -0.263 0.000 1.334 91 H HN 0.443 nan 8.280 nan 0.000 0.611 92 L N -0.265 120.856 121.223 -0.171 0.000 2.640 92 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 92 L C 0.846 177.699 176.870 -0.027 0.000 1.123 92 L CA -0.213 54.609 54.840 -0.029 0.000 0.900 92 L CB 0.523 42.562 42.059 -0.033 0.000 1.146 92 L HN 0.117 nan 8.230 nan 0.000 0.484 93 C N 2.964 122.192 119.300 -0.119 0.000 2.394 93 C HA 0.406 4.866 4.460 -0.000 0.000 0.362 93 C C 0.229 175.284 174.990 0.109 0.000 1.268 93 C CA -0.228 58.742 59.018 -0.080 0.000 1.828 93 C CB -1.209 26.511 27.740 -0.033 0.000 2.442 93 C HN 0.528 nan 8.230 nan 0.000 0.549 94 H N 3.262 122.221 119.070 -0.185 0.000 3.016 94 H HA 0.435 4.991 4.556 -0.000 0.000 0.362 94 H C -2.143 172.961 175.328 -0.374 0.000 1.233 94 H CA -0.705 55.251 56.048 -0.153 0.000 1.124 94 H CB 0.742 30.505 29.762 0.001 0.000 1.850 94 H HN 0.585 nan 8.280 nan 0.000 0.549 95 Y N 1.000 121.393 120.300 0.156 0.000 2.377 95 Y HA 0.332 4.882 4.550 -0.000 0.000 0.339 95 Y C 0.951 176.911 175.900 0.100 0.000 1.011 95 Y CA -1.101 57.038 58.100 0.066 0.000 1.093 95 Y CB 1.780 40.254 38.460 0.024 0.000 1.201 95 Y HN 0.408 nan 8.280 nan 0.000 0.455 96 M N 2.207 121.917 119.600 0.183 0.000 2.252 96 M HA 0.040 4.520 4.480 -0.000 0.000 0.333 96 M C 0.249 176.563 176.300 0.022 0.000 1.111 96 M CA 0.482 55.843 55.300 0.101 0.000 1.140 96 M CB 0.330 32.962 32.600 0.052 0.000 1.538 96 M HN 0.627 nan 8.290 nan 0.000 0.448 97 E N 2.783 122.969 120.200 -0.023 0.000 2.324 97 E HA 0.011 4.361 4.350 -0.000 0.000 0.271 97 E C -0.613 175.864 176.600 -0.205 0.000 1.028 97 E CA -0.096 56.244 56.400 -0.101 0.000 0.890 97 E CB 0.733 30.387 29.700 -0.076 0.000 1.004 97 E HN 0.404 nan 8.360 nan 0.000 0.431 98 Q N 1.832 121.401 119.800 -0.384 0.000 2.259 98 Q HA 0.119 4.459 4.340 -0.000 0.000 0.246 98 Q C 0.838 176.520 176.000 -0.531 0.000 0.920 98 Q CA -0.107 55.295 55.803 -0.668 0.000 0.895 98 Q CB 1.404 29.236 28.738 -1.510 0.000 1.220 98 Q HN 0.485 nan 8.270 nan 0.000 0.439 99 T N 1.089 115.392 114.554 -0.419 0.000 2.915 99 T HA -0.062 4.288 4.350 -0.000 0.000 0.269 99 T C 1.111 175.765 174.700 -0.078 0.000 1.071 99 T CA 1.003 62.998 62.100 -0.176 0.000 1.132 99 T CB -0.001 68.835 68.868 -0.052 0.000 0.878 99 T HN 0.695 nan 8.240 nan 0.000 0.479 100 W N 0.391 121.695 121.300 0.007 0.000 3.256 100 W HA 0.629 5.289 4.660 0.000 0.000 0.269 100 W C 0.970 177.489 176.519 0.001 0.000 1.310 100 W CA 0.044 57.391 57.345 0.003 0.000 1.673 100 W CB -0.204 29.257 29.460 0.002 0.000 1.115 100 W HN 0.152 nan 8.180 nan 0.000 0.686 101 A N 0.616 123.439 122.820 0.005 0.000 2.594 101 A HA 0.221 4.541 4.320 -0.000 0.000 0.287 101 A C 1.457 179.035 177.584 -0.008 0.000 1.227 101 A CA -0.146 51.919 52.037 0.047 0.000 0.952 101 A CB -0.131 18.801 19.000 -0.113 0.000 1.161 101 A HN 0.021 nan 8.150 nan 0.000 0.524 102 E N 1.271 121.469 120.200 -0.003 0.000 2.005 102 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 102 E C 1.640 178.246 176.600 0.010 0.000 1.010 102 E CA 2.169 58.565 56.400 -0.008 0.000 0.825 102 E CB -0.141 29.561 29.700 0.003 0.000 0.769 102 E HN 0.639 nan 8.360 nan 0.000 0.456 103 E N 0.352 120.569 120.200 0.028 0.000 2.049 103 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 103 E C 1.959 178.574 176.600 0.026 0.000 1.007 103 E CA 1.480 57.896 56.400 0.026 0.000 0.809 103 E CB -0.567 29.153 29.700 0.034 0.000 0.749 103 E HN 0.341 nan 8.360 nan 0.000 0.450 104 A N 0.982 123.826 122.820 0.039 0.000 1.869 104 A HA -0.357 3.962 4.320 -0.000 0.000 0.218 104 A C 2.220 179.816 177.584 0.020 0.000 1.203 104 A CA 2.209 54.269 52.037 0.038 0.000 0.638 104 A CB -0.790 18.249 19.000 0.065 0.000 0.831 104 A HN 0.242 nan 8.150 nan 0.000 0.450 105 E N -0.847 119.359 120.200 0.009 0.000 2.106 105 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 105 E C 2.024 178.624 176.600 -0.001 0.000 0.984 105 E CA 1.532 57.931 56.400 -0.003 0.000 0.806 105 E CB -0.070 29.619 29.700 -0.019 0.000 0.750 105 E HN 0.509 nan 8.360 nan 0.000 0.458 106 K N 0.661 121.061 120.400 0.000 0.000 2.097 106 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 106 K C 1.651 178.253 176.600 0.003 0.000 1.050 106 K CA 1.428 57.715 56.287 0.000 0.000 0.938 106 K CB 0.017 32.518 32.500 0.001 0.000 0.718 106 K HN 0.066 nan 8.250 nan 0.000 0.442 107 E N -0.529 119.675 120.200 0.007 0.000 2.216 107 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 107 E C 1.518 178.122 176.600 0.006 0.000 0.988 107 E CA 0.480 56.884 56.400 0.007 0.000 0.834 107 E CB -0.018 29.689 29.700 0.010 0.000 0.772 107 E HN 0.183 nan 8.360 nan 0.000 0.479 108 L N 0.324 121.551 121.223 0.006 0.000 2.093 108 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 108 L C 1.585 178.457 176.870 0.003 0.000 1.085 108 L CA 1.473 56.316 54.840 0.005 0.000 0.755 108 L CB -0.195 41.867 42.059 0.004 0.000 0.904 108 L HN 0.108 nan 8.230 nan 0.000 0.435 109 L N -0.408 120.816 121.223 0.002 0.000 2.068 109 L HA -0.085 4.255 4.340 -0.000 0.000 0.204 109 L C 2.510 179.381 176.870 0.001 0.000 1.076 109 L CA 1.498 56.339 54.840 0.001 0.000 0.753 109 L CB -1.139 40.919 42.059 -0.001 0.000 0.910 109 L HN 0.224 nan 8.230 nan 0.000 0.439 110 K N -0.263 120.138 120.400 0.002 0.000 2.020 110 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 110 K C 1.798 178.400 176.600 0.002 0.000 1.050 110 K CA 1.825 58.113 56.287 0.002 0.000 0.929 110 K CB -0.353 32.148 32.500 0.003 0.000 0.714 110 K HN 0.268 nan 8.250 nan 0.000 0.443 111 D N 0.688 121.090 120.400 0.003 0.000 2.127 111 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 111 D C 1.674 177.976 176.300 0.003 0.000 1.000 111 D CA 1.100 55.102 54.000 0.003 0.000 0.839 111 D CB -0.526 40.276 40.800 0.004 0.000 0.955 111 D HN 0.191 nan 8.370 nan 0.000 0.446 112 N N 0.540 119.242 118.700 0.003 0.000 2.205 112 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 112 N C 1.712 177.223 175.510 0.002 0.000 1.015 112 N CA 0.652 53.703 53.050 0.003 0.000 0.862 112 N CB -0.015 38.474 38.487 0.003 0.000 0.986 112 N HN 0.436 nan 8.380 nan 0.000 0.429 113 E N 0.671 120.872 120.200 0.002 0.000 2.076 113 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 113 E C 2.069 178.670 176.600 0.001 0.000 0.979 113 E CA 0.278 56.678 56.400 0.001 0.000 0.807 113 E CB 0.036 29.737 29.700 0.000 0.000 0.761 113 E HN 0.012 nan 8.360 nan 0.000 0.454 114 L N 1.392 122.616 121.223 0.001 0.000 2.083 114 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 114 L C 2.600 179.471 176.870 0.001 0.000 1.083 114 L CA 2.156 56.997 54.840 0.001 0.000 0.752 114 L CB -0.772 41.288 42.059 0.002 0.000 0.899 114 L HN 0.273 nan 8.230 nan 0.000 0.433 115 K N -1.229 119.173 120.400 0.002 0.000 2.002 115 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 115 K C 2.423 179.025 176.600 0.002 0.000 1.048 115 K CA 1.442 57.730 56.287 0.002 0.000 0.930 115 K CB -0.171 32.330 32.500 0.003 0.000 0.714 115 K HN 0.221 nan 8.250 nan 0.000 0.438 116 K N 1.044 121.445 120.400 0.002 0.000 2.026 116 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 116 K C 2.176 178.776 176.600 0.001 0.000 1.048 116 K CA 1.055 57.343 56.287 0.001 0.000 0.929 116 K CB -0.446 32.054 32.500 0.001 0.000 0.713 116 K HN 0.269 nan 8.250 nan 0.000 0.439 117 L N 0.480 121.703 121.223 0.001 0.000 2.127 117 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 117 L C 2.607 179.477 176.870 0.000 0.000 1.089 117 L CA 1.122 55.962 54.840 0.000 0.000 0.757 117 L CB -0.223 41.836 42.059 0.000 0.000 0.899 117 L HN 0.202 nan 8.230 nan 0.000 0.434 118 R N 0.172 120.673 120.500 0.001 0.000 2.062 118 R HA -0.158 4.182 4.340 -0.000 0.000 0.229 118 R C 2.133 178.433 176.300 0.001 0.000 1.128 118 R CA 1.542 57.642 56.100 0.001 0.000 0.960 118 R CB -0.156 30.145 30.300 0.001 0.000 0.855 118 R HN 0.528 nan 8.270 nan 0.000 0.432 119 E N 0.654 120.854 120.200 0.001 0.000 2.347 119 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 119 E C 1.940 178.541 176.600 0.001 0.000 1.008 119 E CA 0.819 57.219 56.400 0.001 0.000 0.852 119 E CB -0.030 29.671 29.700 0.001 0.000 0.783 119 E HN 0.146 nan 8.360 nan 0.000 0.505 120 R N 0.887 121.387 120.500 0.000 0.000 2.066 120 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 120 R C 2.241 178.541 176.300 -0.000 0.000 1.122 120 R CA 1.017 57.117 56.100 0.000 0.000 0.974 120 R CB -0.570 29.730 30.300 -0.000 0.000 0.871 120 R HN 0.085 nan 8.270 nan 0.000 0.435 121 V N 1.770 121.684 119.914 -0.000 0.000 2.453 121 V HA -0.293 3.826 4.120 -0.000 0.000 0.252 121 V C 2.042 178.136 176.094 0.000 0.000 1.068 121 V CA 1.836 64.136 62.300 -0.000 0.000 1.070 121 V CB -0.368 31.455 31.823 0.000 0.000 0.664 121 V HN 0.356 nan 8.190 nan 0.000 0.461 122 K N 0.244 120.644 120.400 0.000 0.000 1.973 122 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 122 K C 2.492 179.092 176.600 0.000 0.000 1.047 122 K CA 1.879 58.166 56.287 0.000 0.000 0.937 122 K CB -1.052 31.448 32.500 0.001 0.000 0.721 122 K HN 0.635 nan 8.250 nan 0.000 0.440 123 S N 1.548 117.248 115.700 0.000 0.000 2.370 123 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 123 S C 2.266 176.866 174.600 -0.000 0.000 1.033 123 S CA 1.108 59.308 58.200 0.000 0.000 1.011 123 S CB -0.572 62.628 63.200 0.000 0.000 0.852 123 S HN 0.241 nan 8.310 nan 0.000 0.457 124 L N 1.899 123.122 121.223 -0.000 0.000 2.017 124 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 124 L C 2.804 179.674 176.870 -0.000 0.000 1.073 124 L CA 2.019 56.859 54.840 -0.001 0.000 0.745 124 L CB -0.690 41.369 42.059 -0.001 0.000 0.894 124 L HN 0.666 nan 8.230 nan 0.000 0.432 125 E N 0.991 121.191 120.200 -0.000 0.000 2.494 125 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 125 E C 1.468 178.068 176.600 -0.000 0.000 1.074 125 E CA 0.231 56.631 56.400 -0.000 0.000 0.867 125 E CB 0.085 29.785 29.700 -0.000 0.000 0.924 125 E HN 0.604 nan 8.360 nan 0.000 0.502 126 K N -0.151 120.249 120.400 -0.000 0.000 2.365 126 K HA 0.160 4.480 4.320 -0.000 0.000 0.195 126 K C 1.592 178.192 176.600 -0.000 0.000 1.079 126 K CA 0.265 56.552 56.287 0.000 0.000 0.979 126 K CB 0.098 32.598 32.500 0.000 0.000 0.929 126 K HN -0.135 nan 8.250 nan 0.000 0.523 127 T N 2.325 116.879 114.554 -0.000 0.000 2.701 127 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 127 T C 1.586 176.286 174.700 -0.000 0.000 1.040 127 T CA 0.673 62.773 62.100 -0.000 0.000 1.147 127 T CB -0.115 68.752 68.868 -0.001 0.000 0.865 127 T HN 0.022 nan 8.240 nan 0.000 0.426 128 L N 1.902 123.124 121.223 -0.000 0.000 2.456 128 L HA -0.013 4.327 4.340 -0.000 0.000 0.225 128 L C 1.302 178.172 176.870 -0.000 0.000 1.142 128 L CA 1.274 56.114 54.840 -0.000 0.000 0.796 128 L CB -1.483 40.575 42.059 -0.000 0.000 0.920 128 L HN 0.140 nan 8.230 nan 0.000 0.446 129 S N 0.408 116.108 115.700 -0.000 0.000 4.069 129 S HA 0.120 4.590 4.470 -0.000 0.000 0.192 129 S C 0.617 175.217 174.600 -0.000 0.000 1.441 129 S CA -0.380 57.820 58.200 -0.000 0.000 0.994 129 S CB -0.246 62.954 63.200 -0.000 0.000 1.456 129 S HN 0.264 nan 8.310 nan 0.000 0.458 130 K N 0.000 120.400 120.400 -0.000 0.000 2.780 130 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 130 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 130 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543