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 1qp9_1_B DATA FIRST_RESID 56 DATA SEQUENCE KRNRIPLGCT ICRKRKVKCD KLRPHCQQCT KTGVAHLCHY MEQTWAEEAE DATA SEQUENCE KELLKDNELK KLRERVKSLE KTLS 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 1.599 122.114 120.500 0.024 0.000 2.608 57 R HA 0.317 4.658 4.340 0.001 0.000 0.255 57 R C 0.165 176.484 176.300 0.032 0.000 1.086 57 R CA -0.851 55.268 56.100 0.031 0.000 1.125 57 R CB 0.764 31.085 30.300 0.036 0.000 1.193 57 R HN 0.543 nan 8.270 nan 0.000 0.553 58 N N 0.958 119.682 118.700 0.041 0.000 3.040 58 N HA 0.029 4.769 4.740 0.001 0.000 0.305 58 N C -0.653 174.885 175.510 0.048 0.000 1.611 58 N CA -0.183 52.889 53.050 0.036 0.000 1.049 58 N CB 0.506 39.011 38.487 0.031 0.000 1.342 58 N HN 0.196 nan 8.380 nan 0.000 0.497 59 R N 2.629 123.160 120.500 0.052 0.000 2.343 59 R HA 0.151 4.492 4.340 0.001 0.000 0.326 59 R C -0.401 175.929 176.300 0.050 0.000 1.055 59 R CA -0.036 56.104 56.100 0.067 0.000 0.961 59 R CB 0.267 30.604 30.300 0.061 0.000 0.978 59 R HN 0.441 nan 8.270 nan 0.000 0.443 60 I N 7.351 127.950 120.570 0.049 0.000 2.353 60 I HA 0.292 4.463 4.170 0.001 0.000 0.293 60 I C -1.891 174.252 176.117 0.043 0.000 0.992 60 I CA -2.869 58.442 61.300 0.017 0.000 1.268 60 I CB 1.195 39.169 38.000 -0.044 0.000 1.387 60 I HN 0.289 nan 8.210 nan 0.000 0.478 61 P HA 0.116 nan 4.420 nan 0.000 0.265 61 P C 0.788 178.133 177.300 0.076 0.000 1.187 61 P CA 0.069 63.198 63.100 0.049 0.000 0.766 61 P CB 0.909 32.623 31.700 0.024 0.000 0.820 62 L N 1.219 122.507 121.223 0.108 0.000 2.408 62 L HA 0.177 4.518 4.340 0.001 0.000 0.215 62 L C 1.540 178.554 176.870 0.241 0.000 1.081 62 L CA 0.490 55.430 54.840 0.167 0.000 0.840 62 L CB -0.475 41.687 42.059 0.172 0.000 1.002 62 L HN 0.507 nan 8.230 nan 0.000 0.468 63 G N -0.423 108.460 108.800 0.139 0.000 2.621 63 G HA2 0.223 4.183 3.960 0.001 0.000 0.271 63 G HA3 0.223 4.183 3.960 0.001 0.000 0.271 63 G C -0.077 174.726 174.900 -0.160 0.000 1.236 63 G CA -0.268 44.883 45.100 0.086 0.000 0.958 63 G HN 0.339 nan 8.290 nan 0.000 0.512 64 C N -0.483 118.511 119.300 -0.510 0.000 2.657 64 C HA 0.481 4.942 4.460 0.001 0.000 0.404 64 C C 2.301 177.039 174.990 -0.419 0.000 1.291 64 C CA 0.288 58.848 59.018 -0.764 0.000 2.218 64 C CB 0.320 27.553 27.740 -0.844 0.000 2.687 64 C HN 0.959 nan 8.230 nan 0.000 0.634 65 T N 1.426 115.693 114.554 -0.478 0.000 2.653 65 T HA -0.261 4.090 4.350 0.001 0.000 0.268 65 T C 1.550 176.118 174.700 -0.221 0.000 1.035 65 T CA 2.170 64.075 62.100 -0.325 0.000 1.154 65 T CB -0.694 67.919 68.868 -0.425 0.000 0.862 65 T HN 0.753 nan 8.240 nan 0.000 0.441 66 I N 0.979 121.404 120.570 -0.242 0.000 2.090 66 I HA -0.171 4.000 4.170 0.001 0.000 0.236 66 I C 3.070 179.114 176.117 -0.121 0.000 1.064 66 I CA 1.296 62.505 61.300 -0.153 0.000 1.324 66 I CB -0.866 37.047 38.000 -0.144 0.000 1.044 66 I HN 0.361 nan 8.210 nan 0.000 0.399 67 C N 0.511 119.731 119.300 -0.133 0.000 2.392 67 C HA -0.256 4.204 4.460 0.001 0.000 0.276 67 C C 3.001 177.948 174.990 -0.071 0.000 1.212 67 C CA 1.502 60.465 59.018 -0.091 0.000 1.791 67 C CB -1.327 26.359 27.740 -0.089 0.000 2.063 67 C HN 0.459 nan 8.230 nan 0.000 0.481 68 R N 1.482 121.932 120.500 -0.083 0.000 2.075 68 R HA -0.136 4.205 4.340 0.001 0.000 0.230 68 R C 2.153 178.425 176.300 -0.046 0.000 1.140 68 R CA 2.012 58.079 56.100 -0.056 0.000 0.928 68 R CB -0.576 29.688 30.300 -0.060 0.000 0.834 68 R HN 0.319 nan 8.270 nan 0.000 0.429 69 K N 0.212 120.579 120.400 -0.054 0.000 2.107 69 K HA -0.181 4.140 4.320 0.001 0.000 0.211 69 K C 1.981 178.560 176.600 -0.035 0.000 1.049 69 K CA 2.119 58.381 56.287 -0.042 0.000 0.927 69 K CB -0.078 32.392 32.500 -0.049 0.000 0.714 69 K HN 0.270 nan 8.250 nan 0.000 0.452 70 R N -0.352 120.124 120.500 -0.040 0.000 2.210 70 R HA 0.138 4.479 4.340 0.001 0.000 0.203 70 R C 0.129 176.414 176.300 -0.025 0.000 1.010 70 R CA 0.563 56.643 56.100 -0.032 0.000 1.008 70 R CB 0.141 30.419 30.300 -0.037 0.000 0.923 70 R HN 0.101 nan 8.270 nan 0.000 0.469 71 K N 0.086 120.470 120.400 -0.026 0.000 3.251 71 K HA -0.117 4.204 4.320 0.001 0.000 0.282 71 K C -0.227 176.364 176.600 -0.015 0.000 1.201 71 K CA 0.675 56.951 56.287 -0.018 0.000 0.827 71 K CB -2.056 30.436 32.500 -0.013 0.000 1.286 71 K HN 0.220 nan 8.250 nan 0.000 0.503 72 V N -2.630 117.272 119.914 -0.020 0.000 3.177 72 V HA 0.497 4.618 4.120 0.001 0.000 0.319 72 V C 0.393 176.480 176.094 -0.011 0.000 1.125 72 V CA -1.038 61.253 62.300 -0.015 0.000 1.029 72 V CB 1.963 33.775 31.823 -0.018 0.000 1.119 72 V HN 0.215 nan 8.190 nan 0.000 0.452 73 K N 0.636 121.034 120.400 -0.004 0.000 2.276 73 K HA 0.378 4.699 4.320 0.001 0.000 0.283 73 K C -0.758 175.846 176.600 0.006 0.000 1.044 73 K CA -0.360 55.930 56.287 0.005 0.000 0.944 73 K CB 0.682 33.188 32.500 0.009 0.000 1.012 73 K HN 0.966 nan 8.250 nan 0.000 0.472 74 C N 5.231 124.541 119.300 0.016 0.000 2.285 74 C HA 0.167 4.627 4.460 0.001 0.000 0.335 74 C C 1.095 176.120 174.990 0.058 0.000 1.267 74 C CA -0.637 58.397 59.018 0.027 0.000 1.762 74 C CB -0.820 26.936 27.740 0.026 0.000 2.365 74 C HN 1.008 nan 8.230 nan 0.000 0.527 75 D N 2.445 122.878 120.400 0.056 0.000 2.384 75 D HA -0.112 4.529 4.640 0.001 0.000 0.222 75 D C 1.152 177.507 176.300 0.091 0.000 0.976 75 D CA 0.617 54.653 54.000 0.060 0.000 0.915 75 D CB -0.082 40.745 40.800 0.046 0.000 0.896 75 D HN 0.792 nan 8.370 nan 0.000 0.523 76 K N -1.455 119.038 120.400 0.155 0.000 3.495 76 K HA -0.239 4.082 4.320 0.001 0.000 0.315 76 K C 0.325 177.026 176.600 0.168 0.000 1.301 76 K CA 0.470 56.903 56.287 0.243 0.000 0.985 76 K CB -1.802 30.788 32.500 0.149 0.000 1.244 76 K HN 0.437 nan 8.250 nan 0.000 0.433 77 L N 1.579 122.882 121.223 0.133 0.000 2.536 77 L HA -0.066 4.275 4.340 0.001 0.000 0.294 77 L C 0.504 177.428 176.870 0.090 0.000 1.257 77 L CA 0.586 55.473 54.840 0.078 0.000 0.850 77 L CB 0.306 42.409 42.059 0.073 0.000 1.105 77 L HN 0.078 nan 8.230 nan 0.000 0.517 78 R N 4.102 124.601 120.500 -0.002 0.000 2.740 78 R HA 0.359 4.699 4.340 0.001 0.000 0.282 78 R C -1.780 174.495 176.300 -0.041 0.000 0.969 78 R CA -1.557 54.516 56.100 -0.046 0.000 0.918 78 R CB 1.054 31.266 30.300 -0.147 0.000 1.175 78 R HN 0.514 nan 8.270 nan 0.000 0.464 79 P HA 0.017 nan 4.420 nan 0.000 0.236 79 P C -0.470 176.700 177.300 -0.217 0.000 1.177 79 P CA 0.889 63.855 63.100 -0.222 0.000 0.773 79 P CB 0.571 32.035 31.700 -0.394 0.000 0.878 80 H N -0.115 119.038 119.070 0.139 0.000 2.782 80 H HA 0.186 4.742 4.556 0.001 0.000 0.347 80 H C 0.262 175.635 175.328 0.076 0.000 1.038 80 H CA -1.286 54.823 56.048 0.102 0.000 1.255 80 H CB 1.120 30.874 29.762 -0.013 0.000 1.623 80 H HN 0.118 nan 8.280 nan 0.000 0.525 81 C N 2.229 121.653 119.300 0.207 0.000 2.689 81 C HA 0.117 4.578 4.460 0.001 0.000 0.409 81 C C 1.936 176.960 174.990 0.056 0.000 1.293 81 C CA -0.487 58.606 59.018 0.125 0.000 2.136 81 C CB 0.883 28.680 27.740 0.095 0.000 2.719 81 C HN 0.745 nan 8.230 nan 0.000 0.644 82 Q N 0.559 120.384 119.800 0.043 0.000 2.224 82 Q HA -0.131 4.210 4.340 0.001 0.000 0.203 82 Q C 2.210 178.209 176.000 -0.001 0.000 0.970 82 Q CA 1.713 57.526 55.803 0.017 0.000 0.865 82 Q CB -0.412 28.338 28.738 0.019 0.000 0.922 82 Q HN 0.977 nan 8.270 nan 0.000 0.445 83 Q N 0.146 119.945 119.800 -0.001 0.000 2.045 83 Q HA -0.143 4.198 4.340 0.001 0.000 0.206 83 Q C 1.758 177.738 176.000 -0.033 0.000 0.991 83 Q CA 1.989 57.782 55.803 -0.016 0.000 0.851 83 Q CB -0.401 28.326 28.738 -0.019 0.000 0.911 83 Q HN 0.547 nan 8.270 nan 0.000 0.418 84 C N -1.778 117.493 119.300 -0.047 0.000 2.492 84 C HA 0.488 4.949 4.460 0.001 0.000 0.317 84 C C 1.466 176.407 174.990 -0.081 0.000 1.347 84 C CA -0.054 58.923 59.018 -0.068 0.000 1.759 84 C CB -0.803 26.882 27.740 -0.093 0.000 2.127 84 C HN 0.327 nan 8.230 nan 0.000 0.579 85 T N 0.496 115.014 114.554 -0.061 0.000 3.018 85 T HA 0.073 4.424 4.350 0.001 0.000 0.246 85 T C 1.920 176.592 174.700 -0.047 0.000 1.026 85 T CA 0.654 62.712 62.100 -0.070 0.000 1.081 85 T CB -0.019 68.821 68.868 -0.046 0.000 0.970 85 T HN 0.573 nan 8.240 nan 0.000 0.475 86 K N 1.440 121.821 120.400 -0.033 0.000 2.155 86 K HA -0.028 4.292 4.320 0.001 0.000 0.203 86 K C 1.955 178.539 176.600 -0.026 0.000 1.052 86 K CA 1.456 57.729 56.287 -0.023 0.000 0.948 86 K CB -0.090 32.400 32.500 -0.017 0.000 0.728 86 K HN 0.374 nan 8.250 nan 0.000 0.448 87 T N -2.270 112.263 114.554 -0.034 0.000 3.188 87 T HA 0.215 4.566 4.350 0.001 0.000 0.250 87 T C 1.079 175.756 174.700 -0.037 0.000 1.077 87 T CA 0.200 62.280 62.100 -0.033 0.000 0.967 87 T CB 0.442 69.289 68.868 -0.036 0.000 1.006 87 T HN 0.310 nan 8.240 nan 0.000 0.552 88 G N 1.181 109.955 108.800 -0.043 0.000 2.176 88 G HA2 -0.246 3.715 3.960 0.001 0.000 0.252 88 G HA3 -0.246 3.715 3.960 0.001 0.000 0.252 88 G C 0.484 175.351 174.900 -0.055 0.000 1.024 88 G CA 0.264 45.339 45.100 -0.042 0.000 0.755 88 G HN 1.461 nan 8.290 nan 0.000 0.507 89 V N -4.415 115.449 119.914 -0.083 0.000 3.199 89 V HA 0.742 4.862 4.120 0.001 0.000 0.331 89 V C 2.105 178.088 176.094 -0.184 0.000 1.446 89 V CA 0.731 62.971 62.300 -0.100 0.000 1.120 89 V CB -0.280 31.495 31.823 -0.079 0.000 1.051 89 V HN 1.445 nan 8.190 nan 0.000 0.495 90 A N 1.260 123.929 122.820 -0.252 0.000 1.916 90 A HA -0.322 3.998 4.320 0.001 0.000 0.224 90 A C 1.845 178.911 177.584 -0.862 0.000 1.366 90 A CA 2.830 54.594 52.037 -0.456 0.000 0.692 90 A CB -1.289 17.408 19.000 -0.506 0.000 0.841 90 A HN 0.767 nan 8.150 nan 0.000 0.480 91 H N -0.872 117.908 119.070 -0.484 0.000 2.562 91 H HA 0.221 4.778 4.556 0.001 0.000 0.274 91 H C 1.078 176.221 175.328 -0.309 0.000 1.038 91 H CA 0.669 56.363 56.048 -0.589 0.000 1.161 91 H CB -0.202 29.455 29.762 -0.175 0.000 1.318 91 H HN 0.452 nan 8.280 nan 0.000 0.617 92 L N -0.428 120.680 121.223 -0.192 0.000 2.766 92 L HA 0.125 4.466 4.340 0.001 0.000 0.242 92 L C 0.716 177.584 176.870 -0.003 0.000 1.136 92 L CA -0.141 54.684 54.840 -0.023 0.000 0.933 92 L CB 0.836 42.879 42.059 -0.028 0.000 1.241 92 L HN 0.145 nan 8.230 nan 0.000 0.522 93 C N 2.817 122.048 119.300 -0.115 0.000 2.373 93 C HA 0.408 4.869 4.460 0.001 0.000 0.354 93 C C 0.219 175.323 174.990 0.190 0.000 1.249 93 C CA -0.266 58.713 59.018 -0.064 0.000 1.784 93 C CB -1.220 26.485 27.740 -0.058 0.000 2.408 93 C HN 0.475 nan 8.230 nan 0.000 0.542 94 H N 3.318 122.382 119.070 -0.011 0.000 2.980 94 H HA 0.495 5.052 4.556 0.001 0.000 0.367 94 H C -1.986 173.280 175.328 -0.103 0.000 1.206 94 H CA -0.645 55.452 56.048 0.081 0.000 1.126 94 H CB 0.746 30.572 29.762 0.107 0.000 1.838 94 H HN 0.563 nan 8.280 nan 0.000 0.552 95 Y N 0.433 120.819 120.300 0.142 0.000 2.496 95 Y HA 0.378 4.929 4.550 0.001 0.000 0.331 95 Y C 1.000 176.965 175.900 0.109 0.000 1.140 95 Y CA -1.231 56.906 58.100 0.061 0.000 1.166 95 Y CB 1.465 39.942 38.460 0.028 0.000 1.249 95 Y HN 0.413 nan 8.280 nan 0.000 0.479 96 M N 1.203 120.918 119.600 0.192 0.000 2.250 96 M HA 0.161 4.641 4.480 0.001 0.000 0.344 96 M C -0.216 176.098 176.300 0.024 0.000 1.150 96 M CA -0.025 55.336 55.300 0.102 0.000 1.147 96 M CB 0.517 33.146 32.600 0.048 0.000 1.498 96 M HN 0.614 nan 8.290 nan 0.000 0.461 97 E N 2.730 122.916 120.200 -0.025 0.000 2.217 97 E HA 0.037 4.388 4.350 0.001 0.000 0.279 97 E C -0.607 175.861 176.600 -0.220 0.000 1.068 97 E CA -0.269 56.066 56.400 -0.109 0.000 0.882 97 E CB 0.696 30.348 29.700 -0.081 0.000 1.039 97 E HN 0.362 nan 8.360 nan 0.000 0.418 98 Q N 1.623 121.175 119.800 -0.415 0.000 2.314 98 Q HA 0.018 4.359 4.340 0.001 0.000 0.258 98 Q C 1.343 176.977 176.000 -0.610 0.000 0.954 98 Q CA 0.081 55.443 55.803 -0.736 0.000 0.890 98 Q CB 1.303 29.057 28.738 -1.639 0.000 1.210 98 Q HN 0.707 nan 8.270 nan 0.000 0.410 99 T N -1.559 112.726 114.554 -0.448 0.000 2.788 99 T HA -0.126 4.224 4.350 0.001 0.000 0.268 99 T C 1.244 175.874 174.700 -0.116 0.000 1.044 99 T CA 1.120 63.098 62.100 -0.203 0.000 1.139 99 T CB -0.263 68.558 68.868 -0.078 0.000 0.867 99 T HN 0.820 nan 8.240 nan 0.000 0.454 100 W N 1.335 122.640 121.300 0.008 0.000 3.316 100 W HA 0.656 5.317 4.660 0.001 0.000 0.258 100 W C 1.008 177.528 176.519 0.002 0.000 1.330 100 W CA -0.216 57.132 57.345 0.004 0.000 1.595 100 W CB -0.593 28.869 29.460 0.003 0.000 1.088 100 W HN 0.445 nan 8.180 nan 0.000 0.734 101 A N -0.004 122.807 122.820 -0.016 0.000 2.600 101 A HA 0.106 4.427 4.320 0.001 0.000 0.252 101 A C 1.692 179.261 177.584 -0.025 0.000 1.200 101 A CA -0.177 51.871 52.037 0.018 0.000 0.981 101 A CB 0.013 18.885 19.000 -0.212 0.000 1.207 101 A HN 0.160 nan 8.150 nan 0.000 0.577 102 E N 0.619 120.791 120.200 -0.045 0.000 2.033 102 E HA -0.284 4.066 4.350 0.001 0.000 0.199 102 E C 1.774 178.373 176.600 -0.001 0.000 1.011 102 E CA 1.712 58.093 56.400 -0.032 0.000 0.815 102 E CB -0.119 29.564 29.700 -0.027 0.000 0.755 102 E HN 0.770 nan 8.360 nan 0.000 0.451 103 E N 0.552 120.764 120.200 0.020 0.000 2.038 103 E HA -0.246 4.105 4.350 0.001 0.000 0.195 103 E C 2.074 178.690 176.600 0.027 0.000 1.000 103 E CA 1.259 57.674 56.400 0.025 0.000 0.803 103 E CB -0.148 29.573 29.700 0.036 0.000 0.750 103 E HN 0.247 nan 8.360 nan 0.000 0.448 104 A N 0.580 123.426 122.820 0.043 0.000 1.940 104 A HA -0.254 4.067 4.320 0.001 0.000 0.219 104 A C 2.054 179.651 177.584 0.022 0.000 1.176 104 A CA 1.924 53.985 52.037 0.040 0.000 0.631 104 A CB -0.634 18.406 19.000 0.067 0.000 0.814 104 A HN 0.345 nan 8.150 nan 0.000 0.446 105 E N 0.012 120.220 120.200 0.013 0.000 2.047 105 E HA -0.161 4.190 4.350 0.001 0.000 0.191 105 E C 2.030 178.628 176.600 -0.003 0.000 0.987 105 E CA 1.685 58.083 56.400 -0.003 0.000 0.799 105 E CB -0.220 29.469 29.700 -0.020 0.000 0.752 105 E HN 0.581 nan 8.360 nan 0.000 0.449 106 K N 0.036 120.435 120.400 -0.002 0.000 2.063 106 K HA -0.223 4.098 4.320 0.001 0.000 0.208 106 K C 1.999 178.600 176.600 0.001 0.000 1.048 106 K CA 1.628 57.914 56.287 -0.002 0.000 0.928 106 K CB -0.091 32.409 32.500 -0.000 0.000 0.713 106 K HN -0.029 nan 8.250 nan 0.000 0.442 107 E N 0.705 120.908 120.200 0.005 0.000 2.204 107 E HA -0.146 4.205 4.350 0.001 0.000 0.194 107 E C 1.685 178.287 176.600 0.003 0.000 0.989 107 E CA 0.619 57.022 56.400 0.006 0.000 0.824 107 E CB -0.071 29.634 29.700 0.010 0.000 0.756 107 E HN 0.237 nan 8.360 nan 0.000 0.477 108 L N -0.354 120.871 121.223 0.002 0.000 2.240 108 L HA 0.039 4.379 4.340 0.001 0.000 0.211 108 L C 1.849 178.717 176.870 -0.003 0.000 1.106 108 L CA 1.026 55.866 54.840 -0.001 0.000 0.793 108 L CB -0.035 42.023 42.059 -0.003 0.000 0.927 108 L HN 0.194 nan 8.230 nan 0.000 0.446 109 L N -1.116 120.105 121.223 -0.003 0.000 2.068 109 L HA -0.151 4.189 4.340 0.001 0.000 0.204 109 L C 2.507 179.376 176.870 -0.003 0.000 1.076 109 L CA 1.047 55.885 54.840 -0.004 0.000 0.753 109 L CB -0.481 41.575 42.059 -0.005 0.000 0.910 109 L HN 0.158 nan 8.230 nan 0.000 0.439 110 K N 0.096 120.495 120.400 -0.002 0.000 2.044 110 K HA -0.216 4.104 4.320 0.001 0.000 0.210 110 K C 1.733 178.333 176.600 -0.001 0.000 1.049 110 K CA 1.865 58.151 56.287 -0.001 0.000 0.927 110 K CB -0.207 32.294 32.500 0.000 0.000 0.713 110 K HN 0.255 nan 8.250 nan 0.000 0.443 111 D N 0.416 120.816 120.400 -0.000 0.000 2.084 111 D HA -0.130 4.511 4.640 0.001 0.000 0.194 111 D C 1.708 178.008 176.300 -0.001 0.000 0.990 111 D CA 0.924 54.924 54.000 -0.000 0.000 0.826 111 D CB -0.435 40.365 40.800 -0.000 0.000 0.971 111 D HN 0.152 nan 8.370 nan 0.000 0.453 112 N N 0.791 119.489 118.700 -0.002 0.000 2.104 112 N HA -0.179 4.562 4.740 0.001 0.000 0.190 112 N C 1.736 177.245 175.510 -0.002 0.000 1.024 112 N CA 0.814 53.862 53.050 -0.002 0.000 0.853 112 N CB -0.113 38.372 38.487 -0.003 0.000 1.008 112 N HN 0.430 nan 8.380 nan 0.000 0.424 113 E N 0.823 121.021 120.200 -0.002 0.000 2.072 113 E HA -0.116 4.235 4.350 0.001 0.000 0.191 113 E C 2.124 178.723 176.600 -0.002 0.000 0.985 113 E CA 0.590 56.989 56.400 -0.002 0.000 0.801 113 E CB -0.103 29.595 29.700 -0.002 0.000 0.750 113 E HN 0.101 nan 8.360 nan 0.000 0.452 114 L N 1.176 122.398 121.223 -0.001 0.000 2.131 114 L HA -0.094 4.247 4.340 0.001 0.000 0.210 114 L C 2.481 179.350 176.870 -0.001 0.000 1.092 114 L CA 2.456 57.296 54.840 -0.001 0.000 0.759 114 L CB -0.981 41.077 42.059 -0.000 0.000 0.903 114 L HN 0.307 nan 8.230 nan 0.000 0.435 115 K N -0.868 119.532 120.400 -0.001 0.000 2.002 115 K HA -0.198 4.122 4.320 0.001 0.000 0.209 115 K C 2.415 179.014 176.600 -0.001 0.000 1.048 115 K CA 1.662 57.948 56.287 -0.001 0.000 0.930 115 K CB -0.254 32.245 32.500 -0.001 0.000 0.714 115 K HN 0.350 nan 8.250 nan 0.000 0.438 116 K N 0.839 121.238 120.400 -0.001 0.000 2.147 116 K HA -0.091 4.229 4.320 0.001 0.000 0.205 116 K C 2.159 178.758 176.600 -0.001 0.000 1.049 116 K CA 0.920 57.206 56.287 -0.001 0.000 0.936 116 K CB -0.158 32.341 32.500 -0.002 0.000 0.722 116 K HN 0.288 nan 8.250 nan 0.000 0.446 117 L N 0.198 121.420 121.223 -0.001 0.000 2.141 117 L HA -0.135 4.206 4.340 0.001 0.000 0.209 117 L C 2.446 179.315 176.870 -0.001 0.000 1.094 117 L CA 1.078 55.917 54.840 -0.001 0.000 0.763 117 L CB -0.243 41.815 42.059 -0.001 0.000 0.908 117 L HN 0.132 nan 8.230 nan 0.000 0.437 118 R N -0.361 120.139 120.500 -0.001 0.000 2.148 118 R HA -0.155 4.186 4.340 0.001 0.000 0.223 118 R C 2.139 178.439 176.300 -0.001 0.000 1.088 118 R CA 0.946 57.046 56.100 -0.001 0.000 0.985 118 R CB -0.069 30.230 30.300 -0.000 0.000 0.880 118 R HN 0.364 nan 8.270 nan 0.000 0.451 119 E N 0.678 120.877 120.200 -0.001 0.000 2.158 119 E HA -0.140 4.211 4.350 0.001 0.000 0.191 119 E C 1.991 178.591 176.600 -0.001 0.000 0.982 119 E CA 0.576 56.975 56.400 -0.000 0.000 0.823 119 E CB 0.222 29.922 29.700 -0.000 0.000 0.766 119 E HN 0.156 nan 8.360 nan 0.000 0.468 120 R N 0.150 120.650 120.500 -0.001 0.000 2.093 120 R HA -0.042 4.299 4.340 0.001 0.000 0.224 120 R C 2.392 178.692 176.300 -0.001 0.000 1.101 120 R CA 0.824 56.923 56.100 -0.001 0.000 0.979 120 R CB -0.131 30.168 30.300 -0.001 0.000 0.877 120 R HN 0.129 nan 8.270 nan 0.000 0.441 121 V N 1.354 121.267 119.914 -0.001 0.000 2.392 121 V HA -0.267 3.854 4.120 0.001 0.000 0.249 121 V C 1.702 177.796 176.094 -0.001 0.000 1.059 121 V CA 1.900 64.200 62.300 -0.001 0.000 1.051 121 V CB -0.186 31.637 31.823 -0.001 0.000 0.658 121 V HN 0.336 nan 8.190 nan 0.000 0.455 122 K N -0.280 120.120 120.400 -0.001 0.000 2.057 122 K HA -0.118 4.203 4.320 0.001 0.000 0.206 122 K C 2.454 179.054 176.600 -0.000 0.000 1.050 122 K CA 1.519 57.806 56.287 -0.000 0.000 0.935 122 K CB -0.432 32.068 32.500 -0.000 0.000 0.715 122 K HN 0.481 nan 8.250 nan 0.000 0.439 123 S N 0.918 116.617 115.700 -0.001 0.000 2.382 123 S HA -0.083 4.388 4.470 0.001 0.000 0.228 123 S C 1.847 176.446 174.600 -0.001 0.000 1.027 123 S CA 1.019 59.218 58.200 -0.001 0.000 0.991 123 S CB -0.093 63.107 63.200 -0.001 0.000 0.823 123 S HN 0.176 nan 8.310 nan 0.000 0.469 124 L N 0.620 121.842 121.223 -0.001 0.000 2.127 124 L HA 0.104 4.445 4.340 0.001 0.000 0.203 124 L C 2.599 179.469 176.870 -0.001 0.000 1.080 124 L CA 1.005 55.845 54.840 -0.001 0.000 0.768 124 L CB -0.428 41.630 42.059 -0.001 0.000 0.924 124 L HN 0.283 nan 8.230 nan 0.000 0.444 125 E N 0.167 120.367 120.200 -0.001 0.000 2.160 125 E HA -0.244 4.106 4.350 0.001 0.000 0.195 125 E C 2.049 178.648 176.600 -0.000 0.000 0.991 125 E CA 1.177 57.576 56.400 -0.000 0.000 0.810 125 E CB 0.113 29.812 29.700 -0.000 0.000 0.742 125 E HN 0.413 nan 8.360 nan 0.000 0.466 126 K N -0.312 120.088 120.400 -0.000 0.000 2.029 126 K HA -0.034 4.287 4.320 0.001 0.000 0.205 126 K C 2.216 178.816 176.600 -0.000 0.000 1.042 126 K CA 1.165 57.452 56.287 -0.000 0.000 0.949 126 K CB -0.285 32.215 32.500 -0.000 0.000 0.740 126 K HN -0.058 nan 8.250 nan 0.000 0.442 127 T N 1.234 115.788 114.554 -0.000 0.000 3.118 127 T HA -0.047 4.304 4.350 0.001 0.000 0.269 127 T C 0.859 175.558 174.700 -0.001 0.000 1.166 127 T CA 0.580 62.680 62.100 -0.001 0.000 1.073 127 T CB -0.171 68.697 68.868 -0.001 0.000 0.884 127 T HN 0.069 nan 8.240 nan 0.000 0.550 128 L N 1.475 122.698 121.223 -0.001 0.000 3.062 128 L HA 0.347 4.688 4.340 0.001 0.000 0.255 128 L C 0.095 176.965 176.870 -0.000 0.000 1.274 128 L CA -0.397 54.442 54.840 -0.001 0.000 1.047 128 L CB -0.028 42.030 42.059 -0.001 0.000 1.402 128 L HN 0.289 nan 8.230 nan 0.000 0.550 129 S N 0.000 115.700 115.700 -0.000 0.000 0.000 129 S HA 0.000 4.471 4.470 0.001 0.000 0.000 129 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 129 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 129 S HN 0.000 nan 8.310 nan 0.000 0.000