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 3kg5_1_B DATA FIRST_RESID 43 DATA SEQUENCE cSRIWQSPRF IARKRGFTVK MHcYMNSASG NVSWLWKQEM DENPQQLKLE DATA SEQUENCE KGRMEESQNE SLATLTIQGI RFEDNGIYFc QQKcNNTSEV YQGCGTELRV DATA SEQUENCE MGF 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 43 c HA 0.000 nan 4.570 nan 0.000 0.325 43 c C 0.000 174.211 174.090 0.201 0.000 1.270 43 c CA 0.000 56.427 56.329 0.164 0.000 1.963 43 c CB 0.000 42.626 42.510 0.194 0.000 2.134 44 S N -0.335 115.492 115.700 0.212 0.000 2.671 44 S HA 0.729 5.199 4.470 -0.001 0.000 0.272 44 S C -0.435 174.248 174.600 0.137 0.000 1.174 44 S CA -0.191 58.100 58.200 0.151 0.000 1.004 44 S CB 0.764 64.039 63.200 0.126 0.000 1.077 44 S HN 0.636 nan 8.310 nan 0.000 0.553 45 R N 0.282 120.812 120.500 0.051 0.000 2.740 45 R HA 0.625 4.965 4.340 -0.001 0.000 0.282 45 R C -0.835 175.525 176.300 0.100 0.000 0.969 45 R CA -0.743 55.340 56.100 -0.028 0.000 0.918 45 R CB 1.050 31.299 30.300 -0.085 0.000 1.175 45 R HN 0.738 nan 8.270 nan 0.000 0.464 46 I N -0.655 119.988 120.570 0.123 0.000 2.460 46 I HA 0.597 4.766 4.170 -0.001 0.000 0.298 46 I C -1.249 175.051 176.117 0.305 0.000 0.989 46 I CA -0.846 60.577 61.300 0.204 0.000 1.173 46 I CB 1.555 39.645 38.000 0.149 0.000 1.338 46 I HN 0.614 nan 8.210 nan 0.000 0.456 47 W N 5.679 127.086 121.300 0.179 0.000 2.683 47 W HA 0.444 5.104 4.660 0.001 0.000 0.329 47 W C -1.188 175.512 176.519 0.302 0.000 1.037 47 W CA -0.477 56.994 57.345 0.211 0.000 1.232 47 W CB 1.614 31.183 29.460 0.183 0.000 1.390 47 W HN 0.571 nan 8.180 nan 0.000 0.465 48 Q N 3.716 123.319 119.800 -0.328 0.000 2.256 48 Q HA 0.520 4.859 4.340 -0.001 0.000 0.257 48 Q C -0.747 174.859 176.000 -0.656 0.000 0.936 48 Q CA -0.409 55.188 55.803 -0.343 0.000 0.903 48 Q CB 2.187 30.875 28.738 -0.083 0.000 1.263 48 Q HN 0.439 nan 8.270 nan 0.000 0.440 49 S N 3.679 119.127 115.700 -0.419 0.000 2.548 49 S HA 0.722 5.191 4.470 -0.001 0.000 0.276 49 S C -2.767 171.804 174.600 -0.049 0.000 1.129 49 S CA -1.263 56.736 58.200 -0.335 0.000 0.931 49 S CB 1.895 64.802 63.200 -0.488 0.000 1.068 49 S HN 0.397 nan 8.310 nan 0.000 0.480 50 P HA 0.528 nan 4.420 nan 0.000 0.304 50 P C 0.124 177.439 177.300 0.025 0.000 1.310 50 P CA -0.722 62.380 63.100 0.003 0.000 0.796 50 P CB 1.167 32.906 31.700 0.066 0.000 1.297 51 R N -1.449 119.105 120.500 0.090 0.000 2.148 51 R HA 0.157 4.496 4.340 -0.001 0.000 0.223 51 R C 0.364 176.784 176.300 0.199 0.000 1.088 51 R CA 1.159 57.336 56.100 0.128 0.000 0.985 51 R CB -0.131 30.262 30.300 0.155 0.000 0.880 51 R HN 0.438 nan 8.270 nan 0.000 0.451 52 F N -0.218 119.739 119.950 0.011 0.000 2.619 52 F HA 0.520 5.046 4.527 -0.001 0.000 0.308 52 F C -1.606 174.191 175.800 -0.004 0.000 1.097 52 F CA -1.043 56.962 58.000 0.008 0.000 0.953 52 F CB 1.578 40.588 39.000 0.016 0.000 1.287 52 F HN -0.310 nan 8.300 nan 0.000 0.446 53 I N 3.965 124.133 120.570 -0.669 0.000 2.644 53 I HA 0.687 4.857 4.170 -0.001 0.000 0.291 53 I C -1.258 174.526 176.117 -0.556 0.000 1.180 53 I CA -0.889 60.181 61.300 -0.383 0.000 1.040 53 I CB 2.126 39.972 38.000 -0.257 0.000 1.255 53 I HN 0.747 nan 8.210 nan 0.000 0.422 54 A N 6.345 129.041 122.820 -0.207 0.000 2.374 54 A HA 0.957 5.276 4.320 -0.001 0.000 0.305 54 A C -0.756 176.751 177.584 -0.128 0.000 1.053 54 A CA -0.602 51.354 52.037 -0.134 0.000 0.726 54 A CB 1.763 20.818 19.000 0.092 0.000 1.229 54 A HN 0.669 nan 8.150 nan 0.000 0.431 55 R N 0.806 121.207 120.500 -0.166 0.000 2.795 55 R HA 0.448 4.788 4.340 -0.001 0.000 0.268 55 R C -1.202 174.958 176.300 -0.234 0.000 1.041 55 R CA -0.812 55.151 56.100 -0.229 0.000 0.927 55 R CB 1.859 32.030 30.300 -0.215 0.000 1.235 55 R HN 0.765 nan 8.270 nan 0.000 0.463 56 K N 1.689 121.896 120.400 -0.321 0.000 2.183 56 K HA 0.262 4.582 4.320 -0.001 0.000 0.274 56 K C 0.045 176.627 176.600 -0.029 0.000 1.009 56 K CA -0.596 55.578 56.287 -0.188 0.000 0.888 56 K CB 1.640 34.027 32.500 -0.189 0.000 1.078 56 K HN 0.377 nan 8.250 nan 0.000 0.459 57 R N 1.322 121.713 120.500 -0.182 0.000 2.669 57 R HA -0.241 4.098 4.340 -0.001 0.000 0.283 57 R C 0.634 176.916 176.300 -0.030 0.000 0.851 57 R CA 1.763 57.710 56.100 -0.255 0.000 1.126 57 R CB -0.443 29.666 30.300 -0.318 0.000 0.883 57 R HN 0.982 nan 8.270 nan 0.000 0.418 58 G N 2.823 111.586 108.800 -0.061 0.000 2.176 58 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.253 58 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.253 58 G C 0.111 174.976 174.900 -0.058 0.000 0.979 58 G CA 0.164 45.234 45.100 -0.049 0.000 0.641 58 G HN 0.538 nan 8.290 nan 0.000 0.530 59 F N 0.669 120.544 119.950 -0.124 0.000 2.310 59 F HA 0.668 5.194 4.527 -0.001 0.000 0.209 59 F C 1.359 177.087 175.800 -0.121 0.000 0.781 59 F CA 0.900 58.836 58.000 -0.106 0.000 1.090 59 F CB 0.692 39.633 39.000 -0.099 0.000 2.167 59 F HN 0.025 nan 8.300 nan 0.000 0.662 60 T N 0.311 114.959 114.554 0.156 0.000 2.923 60 T HA 0.574 4.924 4.350 -0.001 0.000 0.311 60 T C -1.485 173.189 174.700 -0.042 0.000 1.183 60 T CA -0.574 61.522 62.100 -0.007 0.000 1.020 60 T CB 2.068 70.912 68.868 -0.040 0.000 1.165 60 T HN 0.161 nan 8.240 nan 0.000 0.482 61 V N 2.768 122.599 119.914 -0.138 0.000 2.914 61 V HA 0.713 4.833 4.120 -0.001 0.000 0.314 61 V C -0.865 175.075 176.094 -0.257 0.000 1.084 61 V CA -0.945 61.237 62.300 -0.196 0.000 0.963 61 V CB 2.296 33.957 31.823 -0.270 0.000 1.025 61 V HN 0.651 nan 8.190 nan 0.000 0.432 62 K N 3.602 123.838 120.400 -0.274 0.000 2.468 62 K HA 0.699 5.018 4.320 -0.001 0.000 0.252 62 K C -1.404 174.883 176.600 -0.522 0.000 0.932 62 K CA -0.485 55.568 56.287 -0.391 0.000 0.794 62 K CB 2.405 34.751 32.500 -0.258 0.000 1.241 62 K HN 0.607 nan 8.250 nan 0.000 0.428 63 M N 3.037 122.213 119.600 -0.707 0.000 2.326 63 M HA 0.380 4.859 4.480 -0.001 0.000 0.306 63 M C -0.489 175.492 176.300 -0.532 0.000 1.054 63 M CA -0.700 54.271 55.300 -0.549 0.000 0.922 63 M CB 2.003 34.298 32.600 -0.509 0.000 1.632 63 M HN 0.423 nan 8.290 nan 0.000 0.436 64 H N 0.409 119.471 119.070 -0.014 0.000 2.615 64 H HA 0.691 5.248 4.556 0.001 0.000 0.346 64 H C -0.987 174.279 175.328 -0.104 0.000 1.200 64 H CA -0.741 55.258 56.048 -0.083 0.000 1.264 64 H CB 2.434 32.053 29.762 -0.238 0.000 1.699 64 H HN 0.755 nan 8.280 nan 0.000 0.567 65 c N 1.826 120.280 118.600 -0.244 0.000 3.181 65 c HA 0.472 5.041 4.570 -0.001 0.000 0.362 65 c C -1.707 172.162 174.090 -0.369 0.000 1.125 65 c CA -0.563 55.639 56.329 -0.211 0.000 1.265 65 c CB -0.187 42.224 42.510 -0.165 0.000 1.632 65 c HN 0.752 nan 8.230 nan 0.000 0.525 66 Y N 6.513 126.918 120.300 0.174 0.000 2.446 66 Y HA 0.874 5.424 4.550 0.000 0.000 0.345 66 Y C 0.476 176.467 175.900 0.152 0.000 0.984 66 Y CA -0.698 57.516 58.100 0.190 0.000 1.058 66 Y CB 1.786 40.412 38.460 0.278 0.000 1.220 66 Y HN 0.844 nan 8.280 nan 0.000 0.455 67 M N 0.956 120.711 119.600 0.258 0.000 3.353 67 M HA 0.417 4.897 4.480 -0.001 0.000 0.488 67 M C -1.757 174.626 176.300 0.139 0.000 2.041 67 M CA -0.695 54.711 55.300 0.177 0.000 0.780 67 M CB 1.015 33.696 32.600 0.134 0.000 3.479 67 M HN 0.534 nan 8.290 nan 0.000 0.479 68 N N -1.277 117.486 118.700 0.105 0.000 2.307 68 N HA 0.418 5.157 4.740 -0.001 0.000 0.248 68 N C -0.925 174.624 175.510 0.065 0.000 1.322 68 N CA 0.195 53.295 53.050 0.083 0.000 0.861 68 N CB 0.660 39.190 38.487 0.073 0.000 1.303 68 N HN 0.655 nan 8.380 nan 0.000 0.498 69 S N -0.851 114.886 115.700 0.062 0.000 3.521 69 S HA -0.236 4.233 4.470 -0.001 0.000 0.328 69 S C 0.449 175.071 174.600 0.037 0.000 1.165 69 S CA 0.576 58.802 58.200 0.044 0.000 0.941 69 S CB -1.829 61.395 63.200 0.040 0.000 0.951 69 S HN 0.884 nan 8.310 nan 0.000 0.539 70 A N 1.216 124.063 122.820 0.045 0.000 2.545 70 A HA 0.618 4.937 4.320 -0.001 0.000 0.297 70 A C 1.039 178.635 177.584 0.019 0.000 1.340 70 A CA 0.775 52.835 52.037 0.037 0.000 1.016 70 A CB -0.389 18.645 19.000 0.057 0.000 1.122 70 A HN 1.483 nan 8.150 nan 0.000 0.537 71 S N 1.389 117.094 115.700 0.008 0.000 3.711 71 S HA -0.146 4.323 4.470 -0.001 0.000 0.374 71 S C 1.249 175.846 174.600 -0.006 0.000 0.969 71 S CA 0.802 58.997 58.200 -0.007 0.000 1.198 71 S CB -1.420 61.764 63.200 -0.028 0.000 0.903 71 S HN 1.919 nan 8.310 nan 0.000 0.493 72 G N 1.495 110.300 108.800 0.009 0.000 2.393 72 G HA2 0.169 4.128 3.960 -0.001 0.000 0.151 72 G HA3 0.169 4.128 3.960 -0.001 0.000 0.151 72 G C 0.265 175.166 174.900 0.001 0.000 1.696 72 G CA 0.590 45.698 45.100 0.013 0.000 1.004 72 G HN 1.356 nan 8.290 nan 0.000 0.430 73 N N -1.575 117.130 118.700 0.009 0.000 2.408 73 N HA -0.138 4.601 4.740 -0.001 0.000 0.293 73 N C -0.606 174.899 175.510 -0.009 0.000 1.433 73 N CA 0.523 53.578 53.050 0.009 0.000 0.637 73 N CB -0.568 37.923 38.487 0.007 0.000 0.941 73 N HN 0.356 nan 8.380 nan 0.000 0.499 74 V N 2.148 122.056 119.914 -0.010 0.000 2.612 74 V HA 0.777 4.897 4.120 -0.001 0.000 0.301 74 V C 0.632 176.693 176.094 -0.055 0.000 1.046 74 V CA -0.156 62.101 62.300 -0.072 0.000 0.946 74 V CB 1.943 33.689 31.823 -0.127 0.000 1.003 74 V HN 0.748 nan 8.190 nan 0.000 0.459 75 S N 1.332 116.950 115.700 -0.137 0.000 2.709 75 S HA 0.797 5.267 4.470 -0.001 0.000 0.302 75 S C -1.734 172.748 174.600 -0.195 0.000 1.127 75 S CA -0.839 57.344 58.200 -0.028 0.000 0.905 75 S CB 1.687 64.901 63.200 0.024 0.000 1.151 75 S HN 0.550 nan 8.310 nan 0.000 0.510 76 W N 0.558 121.907 121.300 0.081 0.000 2.683 76 W HA 0.631 5.290 4.660 -0.002 0.000 0.329 76 W C -1.173 175.456 176.519 0.183 0.000 1.037 76 W CA -0.655 56.767 57.345 0.129 0.000 1.232 76 W CB 1.392 30.915 29.460 0.104 0.000 1.390 76 W HN 0.336 nan 8.180 nan 0.000 0.465 77 L N 2.369 123.848 121.223 0.427 0.000 2.344 77 L HA 0.497 4.837 4.340 -0.001 0.000 0.272 77 L C -0.563 176.605 176.870 0.496 0.000 1.035 77 L CA -0.857 54.222 54.840 0.397 0.000 0.807 77 L CB 1.032 43.266 42.059 0.291 0.000 1.237 77 L HN 0.616 nan 8.230 nan 0.000 0.442 78 W N 3.511 124.889 121.300 0.129 0.000 2.864 78 W HA 0.595 5.255 4.660 -0.001 0.000 0.343 78 W C -0.895 175.599 176.519 -0.041 0.000 1.109 78 W CA -1.016 56.269 57.345 -0.101 0.000 1.192 78 W CB 1.289 30.646 29.460 -0.172 0.000 1.426 78 W HN 0.470 nan 8.180 nan 0.000 0.529 79 K N 3.924 123.859 120.400 -0.775 0.000 2.588 79 K HA 0.176 4.495 4.320 -0.001 0.000 0.250 79 K C -0.058 176.054 176.600 -0.813 0.000 0.972 79 K CA -0.266 55.639 56.287 -0.637 0.000 0.821 79 K CB 1.668 34.107 32.500 -0.101 0.000 1.249 79 K HN 0.731 nan 8.250 nan 0.000 0.442 80 Q N 1.466 120.766 119.800 -0.834 0.000 2.324 80 Q HA 0.136 4.475 4.340 -0.001 0.000 0.207 80 Q C -0.151 175.690 176.000 -0.266 0.000 0.928 80 Q CA 0.212 55.689 55.803 -0.544 0.000 0.890 80 Q CB 0.435 28.843 28.738 -0.551 0.000 1.001 80 Q HN 0.539 nan 8.270 nan 0.000 0.517 81 E N 0.159 120.220 120.200 -0.233 0.000 2.322 81 E HA 0.189 4.539 4.350 -0.001 0.000 0.257 81 E C 0.618 177.158 176.600 -0.101 0.000 1.155 81 E CA -0.377 55.945 56.400 -0.130 0.000 0.936 81 E CB 0.754 30.390 29.700 -0.108 0.000 1.130 81 E HN 0.064 nan 8.360 nan 0.000 0.465 82 M N 0.790 120.355 119.600 -0.058 0.000 2.556 82 M HA -0.044 4.436 4.480 -0.001 0.000 0.264 82 M C 1.538 177.818 176.300 -0.034 0.000 1.163 82 M CA 1.010 56.290 55.300 -0.033 0.000 1.186 82 M CB -0.746 31.846 32.600 -0.013 0.000 1.321 82 M HN 0.536 nan 8.290 nan 0.000 0.485 83 D N 1.032 121.410 120.400 -0.037 0.000 2.075 83 D HA -0.131 4.509 4.640 -0.001 0.000 0.196 83 D C 0.889 177.162 176.300 -0.046 0.000 0.985 83 D CA 0.898 54.877 54.000 -0.035 0.000 0.834 83 D CB -0.219 40.563 40.800 -0.031 0.000 0.987 83 D HN 0.287 nan 8.370 nan 0.000 0.452 84 E N 0.689 120.855 120.200 -0.056 0.000 2.492 84 E HA -0.131 4.218 4.350 -0.001 0.000 0.266 84 E C -0.475 176.082 176.600 -0.071 0.000 1.047 84 E CA 0.053 56.414 56.400 -0.065 0.000 0.968 84 E CB 0.194 29.844 29.700 -0.084 0.000 0.960 84 E HN 0.411 nan 8.360 nan 0.000 0.452 85 N N 2.892 121.552 118.700 -0.066 0.000 2.466 85 N HA 0.386 5.126 4.740 -0.001 0.000 0.294 85 N C -2.750 172.718 175.510 -0.069 0.000 1.129 85 N CA -2.155 50.851 53.050 -0.073 0.000 0.931 85 N CB 0.180 38.625 38.487 -0.070 0.000 1.193 85 N HN 0.185 nan 8.380 nan 0.000 0.500 86 P HA -0.086 nan 4.420 nan 0.000 0.265 86 P C -0.763 176.549 177.300 0.020 0.000 1.167 86 P CA 0.697 63.794 63.100 -0.006 0.000 0.760 86 P CB 0.271 31.944 31.700 -0.045 0.000 0.783 87 Q N 1.106 120.952 119.800 0.077 0.000 2.379 87 Q HA 0.223 4.562 4.340 -0.001 0.000 0.278 87 Q C -0.680 175.434 176.000 0.189 0.000 1.068 87 Q CA -0.966 54.900 55.803 0.104 0.000 0.816 87 Q CB 1.973 30.756 28.738 0.074 0.000 1.387 87 Q HN 0.388 nan 8.270 nan 0.000 0.413 88 Q N 1.317 121.209 119.800 0.154 0.000 2.549 88 Q HA -0.081 4.259 4.340 -0.001 0.000 0.347 88 Q C -0.683 175.444 176.000 0.211 0.000 1.081 88 Q CA 0.354 56.258 55.803 0.168 0.000 1.093 88 Q CB 0.273 29.080 28.738 0.115 0.000 1.067 88 Q HN 0.263 nan 8.270 nan 0.000 0.398 89 L N 3.773 125.132 121.223 0.226 0.000 2.292 89 L HA 0.223 4.563 4.340 -0.001 0.000 0.284 89 L C -0.433 176.486 176.870 0.082 0.000 1.065 89 L CA 0.182 55.128 54.840 0.177 0.000 0.806 89 L CB 1.152 43.336 42.059 0.208 0.000 1.175 89 L HN 0.420 nan 8.230 nan 0.000 0.431 90 K N 5.746 126.155 120.400 0.014 0.000 2.262 90 K HA 0.317 4.636 4.320 -0.001 0.000 0.282 90 K C -0.713 175.856 176.600 -0.052 0.000 1.066 90 K CA -0.425 55.858 56.287 -0.007 0.000 0.901 90 K CB 0.371 32.864 32.500 -0.011 0.000 1.089 90 K HN 0.741 nan 8.250 nan 0.000 0.476 91 L N 5.174 126.374 121.223 -0.037 0.000 2.388 91 L HA 0.076 4.416 4.340 -0.001 0.000 0.252 91 L C 0.615 177.441 176.870 -0.073 0.000 1.357 91 L CA -0.054 54.745 54.840 -0.068 0.000 1.214 91 L CB -0.676 41.353 42.059 -0.051 0.000 1.392 91 L HN 0.742 nan 8.230 nan 0.000 0.432 92 E N 3.625 123.772 120.200 -0.089 0.000 2.966 92 E HA -0.116 4.233 4.350 -0.001 0.000 0.254 92 E C -0.183 176.373 176.600 -0.073 0.000 0.923 92 E CA 0.010 56.362 56.400 -0.079 0.000 0.960 92 E CB 0.477 30.119 29.700 -0.096 0.000 0.901 92 E HN 0.375 nan 8.360 nan 0.000 0.525 93 K N 3.224 123.591 120.400 -0.055 0.000 2.504 93 K HA -0.027 4.293 4.320 -0.001 0.000 0.278 93 K C 0.932 177.498 176.600 -0.057 0.000 1.025 93 K CA 0.742 57.000 56.287 -0.050 0.000 1.093 93 K CB 0.051 32.529 32.500 -0.038 0.000 0.873 93 K HN 0.851 nan 8.250 nan 0.000 0.483 94 G N 2.076 110.841 108.800 -0.059 0.000 2.225 94 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.267 94 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.267 94 G C 0.644 175.498 174.900 -0.077 0.000 1.024 94 G CA 0.880 45.942 45.100 -0.063 0.000 0.784 94 G HN 0.758 nan 8.290 nan 0.000 0.507 95 R N -2.001 118.444 120.500 -0.093 0.000 2.729 95 R HA 0.415 4.755 4.340 -0.001 0.000 0.215 95 R C 0.512 176.727 176.300 -0.141 0.000 0.970 95 R CA 0.154 56.188 56.100 -0.112 0.000 1.196 95 R CB 0.482 30.716 30.300 -0.109 0.000 1.670 95 R HN 0.408 nan 8.270 nan 0.000 0.575 96 M N 0.718 120.233 119.600 -0.141 0.000 2.457 96 M HA 0.407 4.886 4.480 -0.001 0.000 0.300 96 M C -1.460 174.748 176.300 -0.153 0.000 1.141 96 M CA -0.557 54.638 55.300 -0.176 0.000 0.901 96 M CB 2.686 35.171 32.600 -0.193 0.000 1.687 96 M HN -0.187 nan 8.290 nan 0.000 0.449 97 E N 2.102 122.192 120.200 -0.183 0.000 2.313 97 E HA 0.203 4.552 4.350 -0.001 0.000 0.280 97 E C -1.707 174.790 176.600 -0.171 0.000 0.898 97 E CA -0.350 55.964 56.400 -0.143 0.000 0.803 97 E CB 2.378 32.012 29.700 -0.110 0.000 1.286 97 E HN 0.650 nan 8.360 nan 0.000 0.401 98 E N 1.403 121.537 120.200 -0.110 0.000 2.290 98 E HA 0.227 4.576 4.350 -0.001 0.000 0.277 98 E C -0.497 176.099 176.600 -0.006 0.000 1.035 98 E CA 0.089 56.458 56.400 -0.050 0.000 0.873 98 E CB 0.944 30.688 29.700 0.074 0.000 1.029 98 E HN 0.308 nan 8.360 nan 0.000 0.419 99 S N 3.886 119.592 115.700 0.010 0.000 2.638 99 S HA 0.496 4.966 4.470 -0.001 0.000 0.302 99 S C -1.355 173.290 174.600 0.075 0.000 1.096 99 S CA -0.600 57.614 58.200 0.023 0.000 0.953 99 S CB 1.658 64.851 63.200 -0.012 0.000 1.107 99 S HN 0.578 nan 8.310 nan 0.000 0.503 100 Q N 1.660 121.496 119.800 0.059 0.000 2.795 100 Q HA 0.217 4.556 4.340 -0.001 0.000 0.225 100 Q C -1.619 174.412 176.000 0.052 0.000 0.967 100 Q CA -0.511 55.332 55.803 0.068 0.000 1.105 100 Q CB 0.542 29.328 28.738 0.079 0.000 1.759 100 Q HN 0.954 nan 8.270 nan 0.000 0.514 101 N N 1.504 120.237 118.700 0.053 0.000 2.909 101 N HA 0.217 4.957 4.740 -0.001 0.000 0.326 101 N C 0.611 176.153 175.510 0.053 0.000 1.368 101 N CA 0.074 53.154 53.050 0.049 0.000 0.797 101 N CB 0.037 38.554 38.487 0.051 0.000 1.150 101 N HN 0.615 nan 8.380 nan 0.000 0.550 102 E N -0.727 119.505 120.200 0.054 0.000 2.435 102 E HA -0.016 4.333 4.350 -0.001 0.000 0.195 102 E C 0.440 177.084 176.600 0.073 0.000 1.029 102 E CA 1.172 57.606 56.400 0.057 0.000 0.865 102 E CB -0.303 29.427 29.700 0.049 0.000 0.833 102 E HN 0.622 nan 8.360 nan 0.000 0.510 103 S N -0.302 115.452 115.700 0.090 0.000 2.741 103 S HA 0.268 4.738 4.470 -0.001 0.000 0.245 103 S C 0.774 175.463 174.600 0.148 0.000 1.083 103 S CA -0.551 57.727 58.200 0.130 0.000 0.873 103 S CB 0.309 63.596 63.200 0.144 0.000 0.814 103 S HN 0.170 nan 8.310 nan 0.000 0.476 104 L N 2.227 123.511 121.223 0.102 0.000 2.322 104 L HA 0.801 5.141 4.340 -0.001 0.000 0.281 104 L C -1.310 175.574 176.870 0.022 0.000 1.014 104 L CA -0.680 54.173 54.840 0.022 0.000 0.815 104 L CB 1.758 43.846 42.059 0.049 0.000 1.247 104 L HN 0.353 nan 8.230 nan 0.000 0.421 105 A N 3.293 126.110 122.820 -0.005 0.000 2.431 105 A HA 0.500 4.820 4.320 -0.001 0.000 0.318 105 A C -0.209 177.500 177.584 0.209 0.000 1.330 105 A CA -0.400 51.699 52.037 0.102 0.000 0.804 105 A CB 0.941 19.991 19.000 0.082 0.000 1.135 105 A HN 0.675 nan 8.150 nan 0.000 0.483 106 T N 1.531 116.165 114.554 0.134 0.000 2.928 106 T HA 0.606 4.955 4.350 -0.001 0.000 0.284 106 T C -0.662 173.932 174.700 -0.178 0.000 1.008 106 T CA -0.460 61.631 62.100 -0.016 0.000 1.057 106 T CB 0.807 69.628 68.868 -0.079 0.000 1.018 106 T HN 1.105 nan 8.240 nan 0.000 0.493 107 L N 3.849 124.712 121.223 -0.600 0.000 2.349 107 L HA 0.703 5.043 4.340 -0.001 0.000 0.278 107 L C -0.335 176.130 176.870 -0.675 0.000 0.996 107 L CA -0.132 54.166 54.840 -0.903 0.000 0.825 107 L CB 1.784 42.649 42.059 -1.989 0.000 1.243 107 L HN 0.832 nan 8.230 nan 0.000 0.412 108 T N 6.266 120.540 114.554 -0.466 0.000 2.786 108 T HA 0.686 5.035 4.350 -0.001 0.000 0.283 108 T C -0.543 173.964 174.700 -0.321 0.000 0.992 108 T CA -0.369 61.513 62.100 -0.364 0.000 0.954 108 T CB 0.229 68.949 68.868 -0.247 0.000 0.934 108 T HN 0.531 nan 8.240 nan 0.000 0.440 109 I N 4.714 125.089 120.570 -0.326 0.000 2.404 109 I HA 0.423 4.592 4.170 -0.001 0.000 0.293 109 I C 0.147 176.141 176.117 -0.206 0.000 0.992 109 I CA -0.895 60.237 61.300 -0.279 0.000 1.149 109 I CB 2.038 39.834 38.000 -0.339 0.000 1.315 109 I HN 0.626 nan 8.210 nan 0.000 0.446 110 Q N 3.072 122.772 119.800 -0.168 0.000 2.378 110 Q HA 0.576 4.916 4.340 -0.001 0.000 0.276 110 Q C 0.749 176.675 176.000 -0.125 0.000 1.083 110 Q CA -0.800 54.923 55.803 -0.133 0.000 0.856 110 Q CB 1.697 30.363 28.738 -0.120 0.000 1.383 110 Q HN 0.891 nan 8.270 nan 0.000 0.458 111 G N 0.794 109.528 108.800 -0.111 0.000 2.203 111 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.263 111 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.263 111 G C 0.172 175.006 174.900 -0.109 0.000 1.012 111 G CA 0.219 45.256 45.100 -0.105 0.000 0.749 111 G HN 0.586 nan 8.290 nan 0.000 0.512 112 I N 0.142 120.643 120.570 -0.115 0.000 3.435 112 I HA -0.174 3.995 4.170 -0.001 0.000 0.354 112 I C 1.174 177.186 176.117 -0.174 0.000 1.211 112 I CA 0.808 62.022 61.300 -0.142 0.000 1.512 112 I CB -0.057 37.861 38.000 -0.135 0.000 1.295 112 I HN 0.163 nan 8.210 nan 0.000 0.472 113 R N 5.189 125.598 120.500 -0.152 0.000 2.720 113 R HA 0.353 4.692 4.340 -0.001 0.000 0.272 113 R C 0.606 176.833 176.300 -0.122 0.000 0.991 113 R CA -0.828 55.192 56.100 -0.134 0.000 1.010 113 R CB 0.846 31.124 30.300 -0.037 0.000 1.141 113 R HN 0.423 nan 8.270 nan 0.000 0.494 114 F N 1.225 121.179 119.950 0.005 0.000 2.171 114 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 114 F C 1.809 177.636 175.800 0.044 0.000 1.090 114 F CA 1.291 59.301 58.000 0.017 0.000 1.293 114 F CB -0.048 38.960 39.000 0.013 0.000 1.013 114 F HN 0.542 nan 8.300 nan 0.000 0.486 115 E N -0.081 120.254 120.200 0.224 0.000 2.501 115 E HA -0.159 4.191 4.350 -0.001 0.000 0.203 115 E C 1.219 177.920 176.600 0.168 0.000 1.072 115 E CA 0.805 57.310 56.400 0.176 0.000 0.885 115 E CB -0.456 29.314 29.700 0.117 0.000 0.813 115 E HN 0.360 nan 8.360 nan 0.000 0.556 116 D N -0.044 120.431 120.400 0.126 0.000 2.354 116 D HA -0.002 4.638 4.640 -0.001 0.000 0.209 116 D C -0.003 176.487 176.300 0.317 0.000 1.015 116 D CA 0.043 54.120 54.000 0.127 0.000 0.867 116 D CB 0.027 40.833 40.800 0.009 0.000 0.933 116 D HN 0.124 nan 8.370 nan 0.000 0.520 117 N N 1.281 120.140 118.700 0.265 0.000 2.353 117 N HA 0.210 4.950 4.740 -0.001 0.000 0.248 117 N C 0.891 176.569 175.510 0.280 0.000 1.240 117 N CA 1.025 54.218 53.050 0.239 0.000 0.862 117 N CB 1.151 39.744 38.487 0.176 0.000 1.086 117 N HN 0.200 nan 8.380 nan 0.000 0.453 118 G N 0.384 109.292 108.800 0.181 0.000 2.350 118 G HA2 0.144 4.104 3.960 -0.001 0.000 0.282 118 G HA3 0.144 4.104 3.960 -0.001 0.000 0.282 118 G C -1.496 173.369 174.900 -0.057 0.000 1.314 118 G CA -0.855 44.242 45.100 -0.005 0.000 0.915 118 G HN 0.392 nan 8.290 nan 0.000 0.499 119 I N 0.474 120.891 120.570 -0.255 0.000 2.433 119 I HA 0.480 4.649 4.170 -0.001 0.000 0.292 119 I C -1.004 174.792 176.117 -0.534 0.000 1.001 119 I CA -0.748 60.379 61.300 -0.288 0.000 1.119 119 I CB 1.922 39.747 38.000 -0.291 0.000 1.289 119 I HN 0.467 nan 8.210 nan 0.000 0.438 120 Y N 5.093 125.163 120.300 -0.385 0.000 2.377 120 Y HA 0.576 5.126 4.550 -0.000 0.000 0.339 120 Y C -0.612 175.036 175.900 -0.419 0.000 1.011 120 Y CA -0.719 57.272 58.100 -0.181 0.000 1.093 120 Y CB 1.659 40.160 38.460 0.067 0.000 1.201 120 Y HN 0.288 nan 8.280 nan 0.000 0.455 121 F N 1.698 121.875 119.950 0.379 0.000 2.540 121 F HA 0.545 5.071 4.527 -0.001 0.000 0.317 121 F C -0.278 175.513 175.800 -0.016 0.000 1.104 121 F CA -1.398 56.707 58.000 0.175 0.000 0.913 121 F CB 1.093 40.138 39.000 0.075 0.000 1.170 121 F HN 0.484 nan 8.300 nan 0.000 0.450 122 c N 1.425 119.869 118.600 -0.259 0.000 2.401 122 c HA 0.762 5.331 4.570 -0.001 0.000 0.365 122 c C -0.334 173.538 174.090 -0.364 0.000 1.250 122 c CA -0.695 55.062 56.329 -0.954 0.000 2.131 122 c CB 0.772 42.432 42.510 -1.417 0.000 2.445 122 c HN 0.934 nan 8.230 nan 0.000 0.550 123 Q N 1.615 121.220 119.800 -0.325 0.000 2.347 123 Q HA 0.497 4.837 4.340 -0.001 0.000 0.271 123 Q C -1.300 174.624 176.000 -0.127 0.000 1.064 123 Q CA -0.176 55.544 55.803 -0.139 0.000 0.800 123 Q CB 1.819 30.514 28.738 -0.072 0.000 1.304 123 Q HN 0.942 nan 8.270 nan 0.000 0.438 124 Q N 2.912 122.673 119.800 -0.065 0.000 2.353 124 Q HA 0.419 4.758 4.340 -0.001 0.000 0.268 124 Q C -1.461 174.480 176.000 -0.098 0.000 1.045 124 Q CA -0.711 55.055 55.803 -0.060 0.000 0.811 124 Q CB 1.693 30.425 28.738 -0.010 0.000 1.305 124 Q HN 0.500 nan 8.270 nan 0.000 0.447 125 K N 2.397 122.735 120.400 -0.102 0.000 2.240 125 K HA 0.297 4.617 4.320 -0.001 0.000 0.271 125 K C -0.647 175.858 176.600 -0.158 0.000 1.018 125 K CA -0.546 55.657 56.287 -0.139 0.000 0.874 125 K CB 1.424 33.870 32.500 -0.090 0.000 1.098 125 K HN 0.600 nan 8.250 nan 0.000 0.458 126 c N 3.129 121.573 118.600 -0.259 0.000 2.652 126 c HA 0.047 4.617 4.570 -0.001 0.000 0.412 126 c C 1.974 175.994 174.090 -0.116 0.000 1.294 126 c CA -0.249 55.950 56.329 -0.216 0.000 2.127 126 c CB -0.285 41.998 42.510 -0.378 0.000 2.691 126 c HN 0.869 nan 8.230 nan 0.000 0.615 127 N N 2.907 121.568 118.700 -0.065 0.000 2.048 127 N HA -0.087 4.653 4.740 -0.001 0.000 0.193 127 N C 1.448 176.938 175.510 -0.034 0.000 1.061 127 N CA 1.824 54.853 53.050 -0.036 0.000 0.849 127 N CB -0.321 38.159 38.487 -0.012 0.000 1.044 127 N HN 0.785 nan 8.380 nan 0.000 0.429 128 N N 0.345 119.032 118.700 -0.022 0.000 2.030 128 N HA -0.104 4.635 4.740 -0.001 0.000 0.194 128 N C 1.694 177.189 175.510 -0.026 0.000 1.074 128 N CA 2.049 55.092 53.050 -0.013 0.000 0.860 128 N CB -1.449 37.042 38.487 0.007 0.000 1.055 128 N HN 0.270 nan 8.380 nan 0.000 0.429 129 T N 0.993 115.530 114.554 -0.029 0.000 2.896 129 T HA -0.108 4.241 4.350 -0.001 0.000 0.270 129 T C 0.749 175.406 174.700 -0.072 0.000 1.104 129 T CA 1.014 63.091 62.100 -0.039 0.000 1.115 129 T CB -0.472 68.379 68.868 -0.029 0.000 0.843 129 T HN 0.289 nan 8.240 nan 0.000 0.523 130 S N 1.517 117.162 115.700 -0.091 0.000 3.462 130 S HA -0.194 4.275 4.470 -0.001 0.000 0.370 130 S C 0.271 174.803 174.600 -0.114 0.000 1.028 130 S CA 1.082 59.226 58.200 -0.093 0.000 1.119 130 S CB -1.415 61.751 63.200 -0.055 0.000 0.906 130 S HN 0.971 nan 8.310 nan 0.000 0.471 131 E N -0.877 119.212 120.200 -0.184 0.000 2.299 131 E HA 0.658 5.008 4.350 -0.001 0.000 0.265 131 E C -0.204 176.201 176.600 -0.325 0.000 0.911 131 E CA -1.258 55.028 56.400 -0.189 0.000 0.789 131 E CB 1.835 31.456 29.700 -0.132 0.000 1.246 131 E HN 0.202 nan 8.360 nan 0.000 0.427 132 V N 0.230 120.016 119.914 -0.214 0.000 2.350 132 V HA 0.393 4.513 4.120 -0.001 0.000 0.276 132 V C -1.111 174.938 176.094 -0.073 0.000 1.028 132 V CA -0.787 61.397 62.300 -0.193 0.000 0.860 132 V CB -0.434 31.334 31.823 -0.092 0.000 0.990 132 V HN 0.529 nan 8.190 nan 0.000 0.453 133 Y N 2.844 123.131 120.300 -0.022 0.000 2.310 133 Y HA 0.597 5.147 4.550 -0.001 0.000 0.326 133 Y C 0.563 176.445 175.900 -0.030 0.000 1.151 133 Y CA -0.936 57.154 58.100 -0.016 0.000 1.195 133 Y CB 1.173 39.633 38.460 0.001 0.000 1.210 133 Y HN 0.685 nan 8.280 nan 0.000 0.483 134 Q N 0.724 120.610 119.800 0.142 0.000 2.306 134 Q HA 0.590 4.930 4.340 -0.001 0.000 0.265 134 Q C 0.140 176.190 176.000 0.084 0.000 1.022 134 Q CA -0.857 54.979 55.803 0.055 0.000 0.853 134 Q CB 2.359 31.078 28.738 -0.032 0.000 1.327 134 Q HN 0.980 nan 8.270 nan 0.000 0.449 135 G N -0.239 108.620 108.800 0.098 0.000 2.588 135 G HA2 0.141 4.101 3.960 -0.001 0.000 0.281 135 G HA3 0.141 4.101 3.960 -0.001 0.000 0.281 135 G C 0.209 175.250 174.900 0.234 0.000 1.236 135 G CA -0.444 44.734 45.100 0.129 0.000 0.969 135 G HN 0.789 nan 8.290 nan 0.000 0.504 136 C N 0.188 119.619 119.300 0.218 0.000 2.613 136 C HA 0.503 4.963 4.460 -0.001 0.000 0.273 136 C C 1.644 176.838 174.990 0.339 0.000 1.304 136 C CA 0.129 59.307 59.018 0.267 0.000 1.702 136 C CB -1.861 25.992 27.740 0.189 0.000 1.792 136 C HN 1.302 nan 8.230 nan 0.000 0.588 137 G N 1.520 110.503 108.800 0.304 0.000 2.953 137 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.421 137 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.421 137 G C -0.171 174.677 174.900 -0.087 0.000 1.531 137 G CA 0.091 45.132 45.100 -0.098 0.000 0.971 137 G HN 0.833 nan 8.290 nan 0.000 0.558 138 T N -1.409 113.066 114.554 -0.132 0.000 2.848 138 T HA 0.642 4.992 4.350 -0.001 0.000 0.285 138 T C -0.326 174.349 174.700 -0.043 0.000 0.995 138 T CA -0.593 61.481 62.100 -0.044 0.000 0.970 138 T CB 2.232 71.077 68.868 -0.038 0.000 0.976 138 T HN 0.638 nan 8.240 nan 0.000 0.441 139 E N 1.860 122.038 120.200 -0.037 0.000 2.338 139 E HA 0.353 4.702 4.350 -0.001 0.000 0.272 139 E C -0.980 175.467 176.600 -0.255 0.000 1.029 139 E CA -0.497 55.860 56.400 -0.072 0.000 0.872 139 E CB 1.448 31.186 29.700 0.063 0.000 1.015 139 E HN 0.613 nan 8.360 nan 0.000 0.417 140 L N 4.485 125.633 121.223 -0.126 0.000 2.362 140 L HA 0.436 4.776 4.340 -0.001 0.000 0.275 140 L C -1.045 175.738 176.870 -0.145 0.000 0.998 140 L CA -0.410 54.334 54.840 -0.160 0.000 0.820 140 L CB 1.308 43.414 42.059 0.079 0.000 1.270 140 L HN 0.270 nan 8.230 nan 0.000 0.415 141 R N 3.937 124.297 120.500 -0.234 0.000 2.514 141 R HA 0.624 4.963 4.340 -0.001 0.000 0.296 141 R C -1.532 174.720 176.300 -0.080 0.000 1.012 141 R CA -0.512 55.532 56.100 -0.093 0.000 0.897 141 R CB 1.923 32.195 30.300 -0.047 0.000 1.184 141 R HN 0.513 nan 8.270 nan 0.000 0.440 142 V N 4.647 124.544 119.914 -0.028 0.000 2.837 142 V HA 0.692 4.812 4.120 -0.001 0.000 0.310 142 V C 0.628 176.713 176.094 -0.016 0.000 1.059 142 V CA -0.589 61.624 62.300 -0.145 0.000 1.004 142 V CB 1.713 33.331 31.823 -0.341 0.000 1.045 142 V HN 0.844 nan 8.190 nan 0.000 0.465 143 M N 0.544 120.072 119.600 -0.121 0.000 3.493 143 M HA 0.681 5.160 4.480 -0.001 0.000 0.300 143 M C 0.297 176.576 176.300 -0.035 0.000 1.288 143 M CA -0.111 55.249 55.300 0.101 0.000 0.867 143 M CB 0.958 33.578 32.600 0.032 0.000 1.735 143 M HN 1.322 nan 8.290 nan 0.000 0.518 144 G N 0.573 109.303 108.800 -0.116 0.000 2.602 144 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.306 144 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.306 144 G C -0.679 173.973 174.900 -0.413 0.000 1.301 144 G CA 0.865 45.673 45.100 -0.487 0.000 0.974 144 G HN 0.942 nan 8.290 nan 0.000 0.547 145 F N 0.000 120.001 119.950 0.085 0.000 2.286 145 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 145 F CA 0.000 58.049 58.000 0.082 0.000 1.383 145 F CB 0.000 39.038 39.000 0.063 0.000 1.145 145 F HN 0.000 nan 8.300 nan 0.000 0.574