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_C DATA FIRST_RESID 55 DATA SEQUENCE RKRNRIPLRC TICRKRKVKC DKLRPHCQQC TKTGVAHLCH YMEQTWAEEA DATA SEQUENCE EKELLKDNEL KKLRERVKSL EKTLSK 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 55 R HA 0.000 nan 4.340 nan 0.000 0.000 55 R C 0.000 176.314 176.300 0.023 0.000 0.000 55 R CA 0.000 56.108 56.100 0.013 0.000 0.000 55 R CB 0.000 30.305 30.300 0.008 0.000 0.000 56 K N 2.035 122.452 120.400 0.028 0.000 2.368 56 K HA 0.156 4.476 4.320 -0.000 0.000 0.282 56 K C -0.710 175.925 176.600 0.057 0.000 1.035 56 K CA 0.183 56.494 56.287 0.040 0.000 0.973 56 K CB 0.570 33.091 32.500 0.034 0.000 0.957 56 K HN -0.043 nan 8.250 nan 0.000 0.474 57 R N 3.818 124.369 120.500 0.085 0.000 2.272 57 R HA 0.218 4.558 4.340 -0.000 0.000 0.323 57 R C -0.132 176.240 176.300 0.120 0.000 1.002 57 R CA -0.407 55.768 56.100 0.124 0.000 0.900 57 R CB 0.770 31.191 30.300 0.202 0.000 1.151 57 R HN 0.669 nan 8.270 nan 0.000 0.507 58 N N 2.184 120.931 118.700 0.079 0.000 2.230 58 N HA -0.011 4.729 4.740 -0.000 0.000 0.202 58 N C -0.022 175.508 175.510 0.033 0.000 1.119 58 N CA -0.151 52.928 53.050 0.048 0.000 0.851 58 N CB 0.838 39.344 38.487 0.032 0.000 0.990 58 N HN 0.312 nan 8.380 nan 0.000 0.497 59 R N 1.786 122.321 120.500 0.057 0.000 2.265 59 R HA 0.353 4.692 4.340 -0.000 0.000 0.319 59 R C -0.627 175.672 176.300 -0.001 0.000 1.006 59 R CA -0.287 55.835 56.100 0.037 0.000 0.880 59 R CB 0.620 30.959 30.300 0.065 0.000 1.077 59 R HN -0.047 nan 8.270 nan 0.000 0.454 60 I N 7.552 128.090 120.570 -0.053 0.000 2.306 60 I HA 0.269 4.438 4.170 -0.000 0.000 0.288 60 I C -1.663 174.404 176.117 -0.083 0.000 1.036 60 I CA -2.339 58.880 61.300 -0.135 0.000 1.221 60 I CB 1.279 39.196 38.000 -0.138 0.000 1.385 60 I HN 0.518 nan 8.210 nan 0.000 0.472 61 P HA -0.029 nan 4.420 nan 0.000 0.264 61 P C 0.427 177.732 177.300 0.008 0.000 1.179 61 P CA 0.213 63.322 63.100 0.015 0.000 0.763 61 P CB 1.135 32.883 31.700 0.079 0.000 0.806 62 L N 1.158 122.402 121.223 0.035 0.000 2.554 62 L HA 0.115 4.455 4.340 -0.000 0.000 0.225 62 L C 1.371 178.317 176.870 0.126 0.000 1.104 62 L CA 0.068 54.926 54.840 0.031 0.000 0.866 62 L CB -0.373 41.681 42.059 -0.008 0.000 1.047 62 L HN 0.378 nan 8.230 nan 0.000 0.468 63 R N 0.796 121.381 120.500 0.142 0.000 2.357 63 R HA 0.356 4.695 4.340 -0.000 0.000 0.296 63 R C 0.238 176.639 176.300 0.168 0.000 1.052 63 R CA -0.753 55.454 56.100 0.178 0.000 0.988 63 R CB 0.364 30.728 30.300 0.106 0.000 1.025 63 R HN 0.119 nan 8.270 nan 0.000 0.469 64 C N 1.705 121.061 119.300 0.093 0.000 2.746 64 C HA 0.015 4.474 4.460 -0.000 0.000 0.403 64 C C 2.253 177.162 174.990 -0.135 0.000 1.270 64 C CA 0.176 58.964 59.018 -0.383 0.000 1.978 64 C CB 0.370 27.700 27.740 -0.683 0.000 2.724 64 C HN 1.036 nan 8.230 nan 0.000 0.678 65 T N 0.554 115.025 114.554 -0.138 0.000 2.759 65 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 65 T C 1.580 176.305 174.700 0.042 0.000 1.042 65 T CA 1.724 63.851 62.100 0.044 0.000 1.140 65 T CB -0.370 68.591 68.868 0.155 0.000 0.864 65 T HN 0.682 nan 8.240 nan 0.000 0.455 66 I N 1.013 121.570 120.570 -0.021 0.000 2.252 66 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 66 I C 2.885 179.000 176.117 -0.004 0.000 1.102 66 I CA 0.518 61.806 61.300 -0.019 0.000 1.385 66 I CB -1.348 36.621 38.000 -0.053 0.000 1.064 66 I HN 0.415 nan 8.210 nan 0.000 0.414 67 C N 0.324 119.620 119.300 -0.006 0.000 2.425 67 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 67 C C 2.977 177.986 174.990 0.032 0.000 1.280 67 C CA 0.447 59.474 59.018 0.015 0.000 1.744 67 C CB -0.891 26.865 27.740 0.026 0.000 1.989 67 C HN 0.414 nan 8.230 nan 0.000 0.491 68 R N 0.932 121.463 120.500 0.052 0.000 2.082 68 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 68 R C 2.236 178.561 176.300 0.043 0.000 1.136 68 R CA 1.712 57.855 56.100 0.073 0.000 0.935 68 R CB -0.443 29.940 30.300 0.139 0.000 0.842 68 R HN 0.376 nan 8.270 nan 0.000 0.430 69 K N 0.329 120.753 120.400 0.039 0.000 2.059 69 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 69 K C 1.997 178.599 176.600 0.004 0.000 1.050 69 K CA 1.648 57.943 56.287 0.013 0.000 0.927 69 K CB -0.137 32.371 32.500 0.013 0.000 0.714 69 K HN -0.026 nan 8.250 nan 0.000 0.447 70 R N 0.110 120.615 120.500 0.008 0.000 2.313 70 R HA 0.086 4.426 4.340 -0.000 0.000 0.199 70 R C -0.276 176.029 176.300 0.008 0.000 0.958 70 R CA 0.320 56.423 56.100 0.005 0.000 1.047 70 R CB 0.124 30.427 30.300 0.004 0.000 0.955 70 R HN 0.087 nan 8.270 nan 0.000 0.481 71 K N -0.536 119.871 120.400 0.013 0.000 3.077 71 K HA -0.174 4.145 4.320 -0.000 0.000 0.264 71 K C -0.312 176.299 176.600 0.017 0.000 1.008 71 K CA 0.804 57.100 56.287 0.015 0.000 0.740 71 K CB -1.659 30.846 32.500 0.008 0.000 1.273 71 K HN 0.208 nan 8.250 nan 0.000 0.477 72 V N -3.838 116.088 119.914 0.021 0.000 3.221 72 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 72 V C 0.198 176.310 176.094 0.029 0.000 1.263 72 V CA -1.104 61.209 62.300 0.021 0.000 1.048 72 V CB 1.736 33.570 31.823 0.018 0.000 1.203 72 V HN -0.021 nan 8.190 nan 0.000 0.476 73 K N 0.365 120.782 120.400 0.029 0.000 2.183 73 K HA 0.487 4.806 4.320 -0.000 0.000 0.274 73 K C -1.189 175.437 176.600 0.043 0.000 1.009 73 K CA -0.136 56.172 56.287 0.034 0.000 0.888 73 K CB 1.131 33.648 32.500 0.028 0.000 1.078 73 K HN 0.950 nan 8.250 nan 0.000 0.459 74 C N 4.340 123.675 119.300 0.058 0.000 2.295 74 C HA 0.216 4.675 4.460 -0.000 0.000 0.331 74 C C 0.905 175.941 174.990 0.078 0.000 1.280 74 C CA -0.715 58.352 59.018 0.081 0.000 1.746 74 C CB -0.554 27.259 27.740 0.121 0.000 2.328 74 C HN 0.866 nan 8.230 nan 0.000 0.521 75 D N 2.095 122.540 120.400 0.075 0.000 2.338 75 D HA -0.018 4.622 4.640 -0.000 0.000 0.239 75 D C 0.796 177.128 176.300 0.054 0.000 1.095 75 D CA 0.077 54.109 54.000 0.054 0.000 0.888 75 D CB -0.382 40.447 40.800 0.047 0.000 0.899 75 D HN 0.673 nan 8.370 nan 0.000 0.525 76 K N -1.252 119.208 120.400 0.099 0.000 2.884 76 K HA -0.247 4.073 4.320 -0.000 0.000 0.247 76 K C 0.115 176.675 176.600 -0.066 0.000 0.951 76 K CA 0.746 57.058 56.287 0.043 0.000 0.706 76 K CB -1.783 30.679 32.500 -0.063 0.000 1.240 76 K HN 0.553 nan 8.250 nan 0.000 0.484 77 L N -0.212 121.044 121.223 0.056 0.000 2.439 77 L HA 0.371 4.711 4.340 -0.000 0.000 0.261 77 L C 0.115 177.018 176.870 0.056 0.000 1.153 77 L CA -0.256 54.593 54.840 0.015 0.000 0.808 77 L CB 0.757 42.840 42.059 0.039 0.000 1.126 77 L HN 0.001 nan 8.230 nan 0.000 0.460 78 R N 2.893 123.383 120.500 -0.017 0.000 2.732 78 R HA 0.459 4.799 4.340 -0.000 0.000 0.278 78 R C -1.910 174.352 176.300 -0.063 0.000 0.976 78 R CA -1.906 54.183 56.100 -0.017 0.000 0.963 78 R CB 0.246 30.500 30.300 -0.076 0.000 1.150 78 R HN 0.569 nan 8.270 nan 0.000 0.478 79 P HA 0.041 nan 4.420 nan 0.000 0.236 79 P C -0.462 176.625 177.300 -0.355 0.000 1.177 79 P CA 0.985 63.893 63.100 -0.320 0.000 0.773 79 P CB 0.377 31.764 31.700 -0.522 0.000 0.878 80 H N -0.641 118.518 119.070 0.148 0.000 2.771 80 H HA 0.218 4.774 4.556 -0.000 0.000 0.361 80 H C 0.285 175.694 175.328 0.134 0.000 1.108 80 H CA -1.359 54.762 56.048 0.122 0.000 1.201 80 H CB 1.030 30.828 29.762 0.059 0.000 1.681 80 H HN 0.075 nan 8.280 nan 0.000 0.534 81 C N 1.935 121.393 119.300 0.263 0.000 2.703 81 C HA 0.058 4.518 4.460 -0.000 0.000 0.411 81 C C 2.043 177.111 174.990 0.131 0.000 1.290 81 C CA -0.347 58.792 59.018 0.203 0.000 2.054 81 C CB 0.276 28.129 27.740 0.189 0.000 2.732 81 C HN 0.926 nan 8.230 nan 0.000 0.650 82 Q N 0.744 120.604 119.800 0.099 0.000 2.369 82 Q HA -0.051 4.288 4.340 -0.000 0.000 0.206 82 Q C 2.110 178.142 176.000 0.055 0.000 0.963 82 Q CA 1.695 57.541 55.803 0.072 0.000 0.894 82 Q CB -0.175 28.598 28.738 0.057 0.000 0.965 82 Q HN 0.907 nan 8.270 nan 0.000 0.475 83 Q N -0.861 118.970 119.800 0.052 0.000 2.016 83 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 83 Q C 2.197 178.212 176.000 0.026 0.000 0.978 83 Q CA 1.813 57.637 55.803 0.035 0.000 0.833 83 Q CB -0.857 27.900 28.738 0.032 0.000 0.895 83 Q HN 0.413 nan 8.270 nan 0.000 0.427 84 C N -0.064 119.249 119.300 0.022 0.000 2.432 84 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 84 C C 2.667 177.666 174.990 0.015 0.000 1.249 84 C CA 1.470 60.489 59.018 0.002 0.000 1.725 84 C CB -1.173 26.551 27.740 -0.026 0.000 2.028 84 C HN 0.589 nan 8.230 nan 0.000 0.477 85 T N 0.914 115.491 114.554 0.039 0.000 2.759 85 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 85 T C 1.885 176.606 174.700 0.035 0.000 1.042 85 T CA 1.233 63.360 62.100 0.046 0.000 1.140 85 T CB -0.169 68.740 68.868 0.068 0.000 0.864 85 T HN 0.521 nan 8.240 nan 0.000 0.455 86 K N 1.307 121.726 120.400 0.032 0.000 2.057 86 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 86 K C 2.625 179.237 176.600 0.021 0.000 1.050 86 K CA 1.593 57.896 56.287 0.025 0.000 0.935 86 K CB -1.093 31.421 32.500 0.024 0.000 0.715 86 K HN 0.584 nan 8.250 nan 0.000 0.439 87 T N -2.046 112.519 114.554 0.018 0.000 3.163 87 T HA 0.113 4.462 4.350 -0.000 0.000 0.260 87 T C 1.396 176.109 174.700 0.020 0.000 1.156 87 T CA 0.883 62.992 62.100 0.015 0.000 1.072 87 T CB -0.163 68.710 68.868 0.009 0.000 0.937 87 T HN 0.389 nan 8.240 nan 0.000 0.528 88 G N 1.023 109.839 108.800 0.026 0.000 2.179 88 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 88 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 88 G C 0.511 175.455 174.900 0.074 0.000 0.977 88 G CA 0.267 45.391 45.100 0.040 0.000 0.641 88 G HN 1.514 nan 8.290 nan 0.000 0.533 89 V N -2.247 117.692 119.914 0.043 0.000 2.847 89 V HA 0.808 4.928 4.120 -0.000 0.000 0.364 89 V C 1.607 177.649 176.094 -0.087 0.000 1.374 89 V CA 0.595 62.901 62.300 0.009 0.000 1.542 89 V CB -0.142 31.640 31.823 -0.068 0.000 1.471 89 V HN 1.104 nan 8.190 nan 0.000 0.557 90 A N 1.549 124.359 122.820 -0.016 0.000 1.968 90 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 90 A C 2.012 179.340 177.584 -0.427 0.000 1.169 90 A CA 1.526 53.444 52.037 -0.199 0.000 0.638 90 A CB -0.770 18.153 19.000 -0.129 0.000 0.812 90 A HN 0.984 nan 8.150 nan 0.000 0.446 91 H N -0.506 118.386 119.070 -0.297 0.000 2.567 91 H HA 0.127 4.682 4.556 -0.000 0.000 0.276 91 H C 1.135 176.363 175.328 -0.166 0.000 1.016 91 H CA 1.012 56.916 56.048 -0.240 0.000 1.186 91 H CB -0.490 29.203 29.762 -0.115 0.000 1.351 91 H HN 0.470 nan 8.280 nan 0.000 0.605 92 L N -0.032 120.846 121.223 -0.575 0.000 2.731 92 L HA 0.176 4.516 4.340 -0.000 0.000 0.240 92 L C 0.821 177.569 176.870 -0.204 0.000 1.120 92 L CA -0.381 54.214 54.840 -0.408 0.000 0.913 92 L CB 0.616 42.395 42.059 -0.466 0.000 1.213 92 L HN 0.137 nan 8.230 nan 0.000 0.515 93 C N 1.271 120.448 119.300 -0.205 0.000 2.637 93 C HA 0.328 4.788 4.460 -0.000 0.000 0.418 93 C C 0.205 175.184 174.990 -0.018 0.000 1.319 93 C CA 0.117 59.059 59.018 -0.126 0.000 1.949 93 C CB -0.980 26.716 27.740 -0.073 0.000 2.639 93 C HN 0.566 nan 8.230 nan 0.000 0.594 94 H N 2.861 121.771 119.070 -0.267 0.000 3.123 94 H HA 0.477 5.033 4.556 -0.000 0.000 0.346 94 H C -2.122 172.991 175.328 -0.358 0.000 1.138 94 H CA -0.524 55.399 56.048 -0.208 0.000 1.273 94 H CB 0.417 30.129 29.762 -0.084 0.000 1.926 94 H HN 0.631 nan 8.280 nan 0.000 0.524 95 Y N 3.697 123.638 120.300 -0.599 0.000 2.341 95 Y HA 0.325 4.875 4.550 -0.000 0.000 0.337 95 Y C 0.170 175.622 175.900 -0.747 0.000 1.014 95 Y CA -1.231 56.542 58.100 -0.544 0.000 1.111 95 Y CB 1.402 39.719 38.460 -0.238 0.000 1.194 95 Y HN 0.495 nan 8.280 nan 0.000 0.462 96 M N 3.074 122.403 119.600 -0.452 0.000 2.269 96 M HA 0.012 4.491 4.480 -0.000 0.000 0.350 96 M C 0.553 176.758 176.300 -0.159 0.000 1.429 96 M CA 0.379 55.494 55.300 -0.308 0.000 1.063 96 M CB 0.453 32.809 32.600 -0.406 0.000 1.841 96 M HN 0.680 nan 8.290 nan 0.000 0.455 97 E N 1.566 121.721 120.200 -0.075 0.000 2.498 97 E HA 0.227 4.577 4.350 -0.000 0.000 0.203 97 E C 0.037 176.598 176.600 -0.065 0.000 1.013 97 E CA 0.261 56.632 56.400 -0.048 0.000 0.927 97 E CB 0.765 30.468 29.700 0.004 0.000 1.012 97 E HN 0.668 nan 8.360 nan 0.000 0.482 98 Q N -1.083 118.656 119.800 -0.102 0.000 2.626 98 Q HA 0.331 4.671 4.340 -0.000 0.000 0.300 98 Q C -0.574 175.310 176.000 -0.193 0.000 0.988 98 Q CA -0.536 55.204 55.803 -0.104 0.000 0.761 98 Q CB 2.058 30.762 28.738 -0.056 0.000 1.494 98 Q HN -0.101 nan 8.270 nan 0.000 0.439 99 T N -0.263 114.208 114.554 -0.139 0.000 2.748 99 T HA 0.012 4.362 4.350 -0.000 0.000 0.304 99 T C 0.375 174.989 174.700 -0.143 0.000 1.041 99 T CA 0.333 62.340 62.100 -0.156 0.000 1.033 99 T CB 0.252 69.103 68.868 -0.028 0.000 0.995 99 T HN 0.483 nan 8.240 nan 0.000 0.536 100 W N 0.881 122.197 121.300 0.027 0.000 2.381 100 W HA 0.042 4.702 4.660 -0.000 0.000 0.301 100 W C 2.567 179.098 176.519 0.021 0.000 1.205 100 W CA 0.634 57.995 57.345 0.027 0.000 1.285 100 W CB -0.369 29.104 29.460 0.021 0.000 1.133 100 W HN 0.770 nan 8.180 nan 0.000 0.521 101 A N 0.196 123.160 122.820 0.240 0.000 2.067 101 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 101 A C 1.687 179.326 177.584 0.091 0.000 1.158 101 A CA 1.566 53.688 52.037 0.142 0.000 0.661 101 A CB -0.500 18.565 19.000 0.107 0.000 0.801 101 A HN 0.390 nan 8.150 nan 0.000 0.452 102 E N -0.807 119.434 120.200 0.068 0.000 2.122 102 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 102 E C 1.949 178.572 176.600 0.038 0.000 0.977 102 E CA 0.978 57.400 56.400 0.037 0.000 0.820 102 E CB -0.053 29.653 29.700 0.011 0.000 0.770 102 E HN 0.786 nan 8.360 nan 0.000 0.462 103 E N 1.177 121.406 120.200 0.047 0.000 2.150 103 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 103 E C 1.895 178.540 176.600 0.074 0.000 0.985 103 E CA 1.071 57.503 56.400 0.053 0.000 0.814 103 E CB -0.014 29.723 29.700 0.061 0.000 0.752 103 E HN 0.213 nan 8.360 nan 0.000 0.466 104 A N 0.899 123.781 122.820 0.104 0.000 1.858 104 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 104 A C 2.176 179.792 177.584 0.055 0.000 1.190 104 A CA 1.845 53.936 52.037 0.089 0.000 0.617 104 A CB -0.825 18.235 19.000 0.101 0.000 0.827 104 A HN 0.386 nan 8.150 nan 0.000 0.443 105 E N -0.072 120.157 120.200 0.049 0.000 2.058 105 E HA -0.237 4.112 4.350 -0.000 0.000 0.194 105 E C 1.944 178.560 176.600 0.025 0.000 0.997 105 E CA 1.971 58.391 56.400 0.033 0.000 0.801 105 E CB -0.214 29.504 29.700 0.030 0.000 0.746 105 E HN 0.384 nan 8.360 nan 0.000 0.450 106 K N 0.384 120.799 120.400 0.025 0.000 2.074 106 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 106 K C 2.058 178.666 176.600 0.014 0.000 1.048 106 K CA 1.630 57.927 56.287 0.017 0.000 0.926 106 K CB -0.125 32.384 32.500 0.015 0.000 0.713 106 K HN 0.139 nan 8.250 nan 0.000 0.444 107 E N -0.244 119.967 120.200 0.019 0.000 2.152 107 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 107 E C 1.770 178.378 176.600 0.012 0.000 0.983 107 E CA 0.417 56.824 56.400 0.013 0.000 0.818 107 E CB -0.114 29.598 29.700 0.019 0.000 0.758 107 E HN 0.124 nan 8.360 nan 0.000 0.467 108 L N 0.735 121.969 121.223 0.017 0.000 2.017 108 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 108 L C 2.258 179.134 176.870 0.010 0.000 1.073 108 L CA 1.408 56.256 54.840 0.014 0.000 0.745 108 L CB -0.955 41.114 42.059 0.017 0.000 0.894 108 L HN 0.106 nan 8.230 nan 0.000 0.432 109 L N -1.122 120.107 121.223 0.010 0.000 2.141 109 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 109 L C 2.498 179.371 176.870 0.005 0.000 1.094 109 L CA 1.018 55.863 54.840 0.008 0.000 0.763 109 L CB -0.476 41.588 42.059 0.008 0.000 0.908 109 L HN 0.208 nan 8.230 nan 0.000 0.437 110 K N -0.033 120.370 120.400 0.004 0.000 2.057 110 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 110 K C 1.739 178.339 176.600 0.001 0.000 1.049 110 K CA 1.442 57.730 56.287 0.001 0.000 0.931 110 K CB 0.004 32.503 32.500 -0.002 0.000 0.714 110 K HN 0.191 nan 8.250 nan 0.000 0.440 111 D N 0.419 120.821 120.400 0.003 0.000 2.106 111 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 111 D C 1.672 177.974 176.300 0.003 0.000 0.997 111 D CA 1.113 55.115 54.000 0.002 0.000 0.834 111 D CB -0.454 40.349 40.800 0.004 0.000 0.956 111 D HN 0.122 nan 8.370 nan 0.000 0.448 112 N N 0.842 119.544 118.700 0.003 0.000 2.104 112 N HA -0.166 4.573 4.740 -0.000 0.000 0.190 112 N C 1.552 177.063 175.510 0.003 0.000 1.024 112 N CA 0.973 54.025 53.050 0.003 0.000 0.853 112 N CB -0.096 38.393 38.487 0.004 0.000 1.008 112 N HN 0.273 nan 8.380 nan 0.000 0.424 113 E N -0.631 119.570 120.200 0.002 0.000 2.110 113 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 113 E C 1.717 178.318 176.600 0.002 0.000 0.988 113 E CA 0.497 56.898 56.400 0.002 0.000 0.804 113 E CB -0.069 29.632 29.700 0.002 0.000 0.745 113 E HN 0.204 nan 8.360 nan 0.000 0.458 114 L N 1.593 122.817 121.223 0.001 0.000 2.017 114 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 114 L C 2.119 178.989 176.870 0.001 0.000 1.073 114 L CA 1.793 56.633 54.840 0.001 0.000 0.745 114 L CB -0.465 41.594 42.059 0.000 0.000 0.894 114 L HN -0.079 nan 8.230 nan 0.000 0.432 115 K N -0.081 120.320 120.400 0.001 0.000 2.057 115 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 115 K C 2.102 178.703 176.600 0.001 0.000 1.049 115 K CA 1.556 57.843 56.287 0.001 0.000 0.931 115 K CB -0.095 32.406 32.500 0.001 0.000 0.714 115 K HN 0.376 nan 8.250 nan 0.000 0.440 116 K N 0.685 121.086 120.400 0.002 0.000 2.062 116 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 116 K C 2.200 178.800 176.600 0.001 0.000 1.051 116 K CA 0.598 56.886 56.287 0.002 0.000 0.941 116 K CB -0.096 32.405 32.500 0.002 0.000 0.719 116 K HN 0.032 nan 8.250 nan 0.000 0.440 117 L N 0.869 122.093 121.223 0.001 0.000 2.046 117 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 117 L C 2.628 179.498 176.870 0.001 0.000 1.077 117 L CA 1.352 56.193 54.840 0.001 0.000 0.747 117 L CB -0.158 41.902 42.059 0.001 0.000 0.896 117 L HN 0.205 nan 8.230 nan 0.000 0.432 118 R N -0.078 120.422 120.500 0.001 0.000 2.081 118 R HA -0.206 4.133 4.340 -0.000 0.000 0.235 118 R C 2.081 178.382 176.300 0.001 0.000 1.131 118 R CA 1.674 57.775 56.100 0.001 0.000 0.960 118 R CB -0.028 30.272 30.300 0.001 0.000 0.856 118 R HN 0.370 nan 8.270 nan 0.000 0.436 119 E N -0.678 119.523 120.200 0.001 0.000 2.150 119 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 119 E C 1.922 178.522 176.600 0.001 0.000 0.985 119 E CA 0.828 57.229 56.400 0.001 0.000 0.814 119 E CB 0.101 29.802 29.700 0.001 0.000 0.752 119 E HN 0.054 nan 8.360 nan 0.000 0.466 120 R N 0.325 120.826 120.500 0.001 0.000 2.093 120 R HA -0.046 4.293 4.340 -0.000 0.000 0.224 120 R C 1.904 178.205 176.300 0.001 0.000 1.101 120 R CA 0.962 57.063 56.100 0.001 0.000 0.979 120 R CB -0.584 29.717 30.300 0.001 0.000 0.877 120 R HN 0.012 nan 8.270 nan 0.000 0.441 121 V N 0.805 120.720 119.914 0.001 0.000 2.358 121 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 121 V C 2.117 178.212 176.094 0.001 0.000 1.047 121 V CA 1.963 64.264 62.300 0.001 0.000 1.035 121 V CB -0.398 31.425 31.823 0.001 0.000 0.658 121 V HN 0.258 nan 8.190 nan 0.000 0.452 122 K N 0.619 121.020 120.400 0.001 0.000 2.009 122 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 122 K C 2.526 179.127 176.600 0.001 0.000 1.049 122 K CA 1.794 58.082 56.287 0.001 0.000 0.929 122 K CB -0.604 31.896 32.500 0.001 0.000 0.714 122 K HN 0.527 nan 8.250 nan 0.000 0.440 123 S N 0.577 116.277 115.700 0.001 0.000 2.365 123 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 123 S C 1.956 176.556 174.600 0.001 0.000 1.039 123 S CA 1.451 59.651 58.200 0.001 0.000 1.033 123 S CB -0.509 62.691 63.200 0.001 0.000 0.887 123 S HN 0.298 nan 8.310 nan 0.000 0.447 124 L N 0.691 121.914 121.223 0.001 0.000 2.275 124 L HA 0.048 4.387 4.340 -0.000 0.000 0.215 124 L C 2.844 179.714 176.870 0.001 0.000 1.119 124 L CA 1.383 56.223 54.840 0.001 0.000 0.790 124 L CB -0.331 41.729 42.059 0.001 0.000 0.919 124 L HN 0.446 nan 8.230 nan 0.000 0.443 125 E N -0.261 119.940 120.200 0.001 0.000 2.112 125 E HA -0.208 4.142 4.350 -0.000 0.000 0.190 125 E C 2.106 178.706 176.600 0.000 0.000 0.979 125 E CA 0.625 57.025 56.400 0.000 0.000 0.814 125 E CB 0.241 29.941 29.700 0.000 0.000 0.762 125 E HN 0.242 nan 8.360 nan 0.000 0.460 126 K N -0.018 120.382 120.400 0.000 0.000 1.985 126 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 126 K C 1.996 178.597 176.600 0.000 0.000 1.047 126 K CA 2.018 58.305 56.287 0.000 0.000 0.932 126 K CB -0.218 32.282 32.500 0.000 0.000 0.716 126 K HN 0.008 nan 8.250 nan 0.000 0.439 127 T N 1.668 116.223 114.554 0.000 0.000 2.701 127 T HA -0.209 4.141 4.350 -0.000 0.000 0.265 127 T C 0.680 175.380 174.700 0.000 0.000 1.032 127 T CA 1.268 63.368 62.100 0.000 0.000 1.158 127 T CB -0.239 68.629 68.868 0.001 0.000 0.854 127 T HN 0.172 nan 8.240 nan 0.000 0.463 128 L N 2.485 123.709 121.223 0.000 0.000 2.448 128 L HA 0.164 4.504 4.340 -0.000 0.000 0.278 128 L C 1.162 178.033 176.870 0.000 0.000 1.201 128 L CA -0.324 54.516 54.840 0.000 0.000 1.036 128 L CB 0.096 42.156 42.059 0.000 0.000 1.325 128 L HN 0.311 nan 8.230 nan 0.000 0.441 129 S N 0.454 116.154 115.700 0.000 0.000 2.727 129 S HA 0.251 4.721 4.470 -0.000 0.000 0.249 129 S C 0.285 174.885 174.600 0.000 0.000 1.079 129 S CA -0.385 57.815 58.200 0.000 0.000 0.912 129 S CB 0.832 64.032 63.200 0.000 0.000 0.861 129 S HN 0.411 nan 8.310 nan 0.000 0.484 130 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