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 3ofo_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.102 176.300 -0.330 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.153 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.109 0.000 1.302 2 R N 2.597 122.901 120.500 -0.326 0.000 2.560 2 R HA 0.485 4.824 4.340 -0.001 0.000 0.270 2 R C -0.552 175.329 176.300 -0.700 0.000 1.074 2 R CA -0.474 55.312 56.100 -0.524 0.000 1.140 2 R CB 0.751 30.767 30.300 -0.473 0.000 1.073 2 R HN 0.600 nan 8.270 nan 0.000 0.527 3 H N 1.137 119.965 119.070 -0.404 0.000 2.525 3 H HA 0.315 4.871 4.556 -0.001 0.000 0.340 3 H C -0.782 174.244 175.328 -0.504 0.000 1.168 3 H CA -0.142 55.743 56.048 -0.272 0.000 1.247 3 H CB 1.157 30.882 29.762 -0.062 0.000 1.568 3 H HN 0.430 nan 8.280 nan 0.000 0.536 4 Y N -0.324 120.086 120.300 0.184 0.000 2.534 4 Y HA 0.195 4.745 4.550 -0.001 0.000 0.345 4 Y C 0.034 176.008 175.900 0.125 0.000 1.031 4 Y CA -0.840 57.331 58.100 0.118 0.000 1.022 4 Y CB 2.076 40.580 38.460 0.073 0.000 1.292 4 Y HN 0.582 nan 8.280 nan 0.000 0.459 5 E N 2.721 123.094 120.200 0.288 0.000 2.165 5 E HA 0.655 5.004 4.350 -0.001 0.000 0.266 5 E C -1.596 175.111 176.600 0.179 0.000 0.889 5 E CA -0.335 56.189 56.400 0.207 0.000 0.756 5 E CB 0.980 30.781 29.700 0.169 0.000 1.131 5 E HN 0.566 nan 8.360 nan 0.000 0.411 6 I N 4.263 124.930 120.570 0.161 0.000 2.465 6 I HA 0.311 4.481 4.170 -0.001 0.000 0.291 6 I C -0.824 175.362 176.117 0.114 0.000 1.014 6 I CA -0.926 60.463 61.300 0.148 0.000 1.093 6 I CB 2.168 40.277 38.000 0.181 0.000 1.267 6 I HN 0.316 nan 8.210 nan 0.000 0.431 7 V N 8.114 128.060 119.914 0.054 0.000 2.564 7 V HA 0.379 4.499 4.120 -0.001 0.000 0.259 7 V C -0.758 175.242 176.094 -0.157 0.000 0.936 7 V CA -0.485 61.760 62.300 -0.092 0.000 0.867 7 V CB 0.192 31.939 31.823 -0.125 0.000 1.076 7 V HN 0.512 nan 8.190 nan 0.000 0.476 8 F N 5.013 124.754 119.950 -0.348 0.000 2.443 8 F HA 0.744 5.271 4.527 -0.000 0.000 0.353 8 F C 0.100 175.675 175.800 -0.375 0.000 1.101 8 F CA -0.779 56.923 58.000 -0.496 0.000 1.226 8 F CB 0.740 39.265 39.000 -0.791 0.000 1.140 8 F HN 0.438 nan 8.300 nan 0.000 0.557 9 M N 3.724 123.065 119.600 -0.432 0.000 2.404 9 M HA 0.835 5.315 4.480 -0.001 0.000 0.338 9 M C -1.679 174.472 176.300 -0.248 0.000 1.150 9 M CA -0.921 54.050 55.300 -0.549 0.000 1.016 9 M CB 1.873 33.939 32.600 -0.890 0.000 1.672 9 M HN 0.499 nan 8.290 nan 0.000 0.448 10 V N 0.556 120.369 119.914 -0.168 0.000 2.960 10 V HA 0.346 4.465 4.120 -0.001 0.000 0.315 10 V C -0.643 175.474 176.094 0.038 0.000 1.087 10 V CA -0.762 61.536 62.300 -0.003 0.000 0.982 10 V CB 1.977 33.816 31.823 0.027 0.000 1.039 10 V HN 0.966 nan 8.190 nan 0.000 0.437 11 H N 5.229 124.301 119.070 0.003 0.000 2.886 11 H HA 0.144 4.700 4.556 -0.001 0.000 0.329 11 H C -1.437 173.907 175.328 0.026 0.000 1.044 11 H CA -1.132 54.922 56.048 0.009 0.000 1.456 11 H CB 1.558 31.323 29.762 0.006 0.000 1.464 11 H HN 0.388 nan 8.280 nan 0.000 0.573 12 P HA -0.198 nan 4.420 nan 0.000 0.218 12 P C 0.667 178.108 177.300 0.236 0.000 1.148 12 P CA 1.155 64.381 63.100 0.211 0.000 0.822 12 P CB 0.409 32.175 31.700 0.109 0.000 0.784 13 D N -0.794 119.826 120.400 0.367 0.000 2.263 13 D HA -0.119 4.521 4.640 -0.001 0.000 0.208 13 D C 1.790 178.096 176.300 0.009 0.000 0.971 13 D CA 1.060 55.098 54.000 0.064 0.000 0.867 13 D CB -0.240 40.436 40.800 -0.206 0.000 0.929 13 D HN 0.167 nan 8.370 nan 0.000 0.492 14 Q N -0.456 119.373 119.800 0.048 0.000 2.179 14 Q HA 0.168 4.507 4.340 -0.001 0.000 0.213 14 Q C 1.271 177.290 176.000 0.031 0.000 0.833 14 Q CA -0.056 55.756 55.803 0.015 0.000 0.990 14 Q CB 0.582 29.323 28.738 0.004 0.000 1.132 14 Q HN -0.048 nan 8.270 nan 0.000 0.493 15 S N 0.758 116.499 115.700 0.068 0.000 2.493 15 S HA -0.156 4.314 4.470 -0.001 0.000 0.243 15 S C 0.744 175.345 174.600 0.002 0.000 0.991 15 S CA 1.221 59.461 58.200 0.068 0.000 0.957 15 S CB 0.259 63.585 63.200 0.210 0.000 0.756 15 S HN 0.375 nan 8.310 nan 0.000 0.521 16 E N -0.066 120.140 120.200 0.009 0.000 2.474 16 E HA 0.185 4.535 4.350 -0.001 0.000 0.195 16 E C 1.258 177.846 176.600 -0.020 0.000 1.039 16 E CA 0.048 56.451 56.400 0.005 0.000 0.881 16 E CB 0.050 29.760 29.700 0.017 0.000 0.970 16 E HN 0.158 nan 8.360 nan 0.000 0.486 17 Q N 0.444 120.222 119.800 -0.037 0.000 2.189 17 Q HA 0.193 4.532 4.340 -0.001 0.000 0.221 17 Q C 0.974 176.936 176.000 -0.064 0.000 0.848 17 Q CA 0.023 55.802 55.803 -0.041 0.000 1.007 17 Q CB 0.660 29.383 28.738 -0.025 0.000 1.116 17 Q HN 0.208 nan 8.270 nan 0.000 0.481 18 V N 1.485 121.337 119.914 -0.104 0.000 2.407 18 V HA -0.078 4.041 4.120 -0.001 0.000 0.245 18 V C -0.851 175.204 176.094 -0.064 0.000 1.041 18 V CA 1.489 63.712 62.300 -0.127 0.000 1.040 18 V CB -1.004 30.564 31.823 -0.425 0.000 0.671 18 V HN 0.274 nan 8.190 nan 0.000 0.455 19 P HA -0.101 nan 4.420 nan 0.000 0.220 19 P C 1.729 178.996 177.300 -0.054 0.000 1.148 19 P CA 1.877 64.966 63.100 -0.018 0.000 0.803 19 P CB -0.160 31.541 31.700 0.001 0.000 0.782 20 G N 0.479 109.234 108.800 -0.075 0.000 2.434 20 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.214 20 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.214 20 G C 1.664 176.441 174.900 -0.204 0.000 1.202 20 G CA 1.087 46.124 45.100 -0.105 0.000 0.788 20 G HN 0.153 nan 8.290 nan 0.000 0.539 21 M N 0.118 119.551 119.600 -0.278 0.000 2.143 21 M HA -0.058 4.422 4.480 -0.001 0.000 0.258 21 M C 2.509 178.248 176.300 -0.935 0.000 1.071 21 M CA 1.291 56.196 55.300 -0.660 0.000 1.088 21 M CB -0.399 31.876 32.600 -0.542 0.000 1.360 21 M HN 0.237 nan 8.290 nan 0.000 0.404 22 I N -0.542 119.801 120.570 -0.379 0.000 2.163 22 I HA -0.268 3.902 4.170 -0.001 0.000 0.240 22 I C 2.501 178.550 176.117 -0.114 0.000 1.081 22 I CA 1.297 62.515 61.300 -0.137 0.000 1.353 22 I CB -0.537 37.486 38.000 0.038 0.000 1.054 22 I HN 0.260 nan 8.210 nan 0.000 0.407 23 E N 1.626 121.762 120.200 -0.106 0.000 2.086 23 E HA -0.287 4.063 4.350 -0.001 0.000 0.205 23 E C 2.115 178.661 176.600 -0.089 0.000 1.027 23 E CA 1.911 58.268 56.400 -0.073 0.000 0.830 23 E CB -0.110 29.550 29.700 -0.066 0.000 0.751 23 E HN 0.183 nan 8.360 nan 0.000 0.456 24 R N -0.693 119.703 120.500 -0.174 0.000 2.070 24 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 24 R C 2.584 178.865 176.300 -0.033 0.000 1.138 24 R CA 2.073 58.088 56.100 -0.142 0.000 0.936 24 R CB -1.120 29.048 30.300 -0.220 0.000 0.839 24 R HN 0.437 nan 8.270 nan 0.000 0.429 25 Y N 0.427 120.674 120.300 -0.088 0.000 2.081 25 Y HA -0.325 4.224 4.550 -0.001 0.000 0.280 25 Y C 2.746 178.604 175.900 -0.069 0.000 1.163 25 Y CA 1.210 59.244 58.100 -0.111 0.000 1.135 25 Y CB -0.892 37.497 38.460 -0.118 0.000 0.970 25 Y HN 0.332 nan 8.280 nan 0.000 0.498 26 T N -1.235 113.392 114.554 0.122 0.000 2.635 26 T HA -0.315 4.035 4.350 -0.001 0.000 0.267 26 T C 2.062 176.780 174.700 0.030 0.000 1.040 26 T CA 1.340 63.479 62.100 0.065 0.000 1.156 26 T CB -0.998 67.898 68.868 0.047 0.000 0.863 26 T HN 0.390 nan 8.240 nan 0.000 0.430 27 A N 2.251 125.079 122.820 0.014 0.000 1.958 27 A HA 0.060 4.380 4.320 -0.001 0.000 0.221 27 A C 2.835 180.416 177.584 -0.005 0.000 1.178 27 A CA 2.655 54.691 52.037 -0.002 0.000 0.642 27 A CB -1.493 17.499 19.000 -0.014 0.000 0.816 27 A HN 0.948 nan 8.150 nan 0.000 0.453 28 A N -1.071 121.748 122.820 -0.002 0.000 1.968 28 A HA 0.108 4.428 4.320 -0.001 0.000 0.217 28 A C 1.974 179.544 177.584 -0.022 0.000 1.169 28 A CA 1.476 53.500 52.037 -0.021 0.000 0.638 28 A CB -0.427 18.551 19.000 -0.036 0.000 0.812 28 A HN 0.412 nan 8.150 nan 0.000 0.446 29 I N 0.348 120.913 120.570 -0.009 0.000 2.141 29 I HA -0.173 3.997 4.170 -0.001 0.000 0.236 29 I C 2.772 178.885 176.117 -0.007 0.000 1.071 29 I CA 2.163 63.459 61.300 -0.007 0.000 1.345 29 I CB -0.836 37.166 38.000 0.004 0.000 1.066 29 I HN 0.454 nan 8.210 nan 0.000 0.406 30 T N -1.549 113.004 114.554 -0.003 0.000 2.996 30 T HA -0.073 4.277 4.350 -0.001 0.000 0.271 30 T C 1.889 176.586 174.700 -0.005 0.000 1.126 30 T CA 1.020 63.118 62.100 -0.003 0.000 1.103 30 T CB -1.072 67.796 68.868 0.001 0.000 0.870 30 T HN 0.411 nan 8.240 nan 0.000 0.528 31 G N 1.020 109.815 108.800 -0.009 0.000 2.411 31 G HA2 0.287 4.247 3.960 -0.001 0.000 0.213 31 G HA3 0.287 4.247 3.960 -0.001 0.000 0.213 31 G C 1.556 176.448 174.900 -0.014 0.000 1.166 31 G CA 0.200 45.292 45.100 -0.013 0.000 0.802 31 G HN 0.704 nan 8.290 nan 0.000 0.533 32 A N -0.180 122.631 122.820 -0.015 0.000 2.291 32 A HA 0.411 4.731 4.320 -0.001 0.000 0.220 32 A C 0.937 178.516 177.584 -0.008 0.000 1.262 32 A CA 0.868 52.897 52.037 -0.014 0.000 0.867 32 A CB -0.424 18.566 19.000 -0.017 0.000 0.888 32 A HN 0.431 nan 8.150 nan 0.000 0.487 33 E N -2.348 117.849 120.200 -0.005 0.000 3.413 33 E HA -0.177 4.173 4.350 -0.001 0.000 0.300 33 E C 0.882 177.483 176.600 0.002 0.000 0.891 33 E CA 0.296 56.696 56.400 -0.000 0.000 1.050 33 E CB -1.849 27.851 29.700 0.001 0.000 1.534 33 E HN 0.748 nan 8.360 nan 0.000 0.436 34 G N 1.083 109.882 108.800 -0.002 0.000 2.485 34 G HA2 0.486 4.446 3.960 -0.001 0.000 0.260 34 G HA3 0.486 4.446 3.960 -0.001 0.000 0.260 34 G C -0.048 174.841 174.900 -0.017 0.000 1.459 34 G CA 0.392 45.489 45.100 -0.005 0.000 1.060 34 G HN 0.111 nan 8.290 nan 0.000 0.546 35 K N -1.540 118.829 120.400 -0.051 0.000 2.740 35 K HA 0.255 4.575 4.320 -0.001 0.000 0.279 35 K C -1.133 175.325 176.600 -0.236 0.000 1.038 35 K CA -0.755 55.472 56.287 -0.101 0.000 0.887 35 K CB 0.737 33.192 32.500 -0.075 0.000 1.411 35 K HN 0.760 nan 8.250 nan 0.000 0.381 36 I N -0.304 120.154 120.570 -0.187 0.000 2.437 36 I HA 0.417 4.587 4.170 -0.001 0.000 0.298 36 I C -0.325 175.674 176.117 -0.196 0.000 0.984 36 I CA -0.599 60.594 61.300 -0.178 0.000 1.214 36 I CB 1.374 39.367 38.000 -0.010 0.000 1.365 36 I HN 0.792 nan 8.210 nan 0.000 0.469 37 H N 3.867 122.996 119.070 0.098 0.000 2.740 37 H HA 0.338 4.894 4.556 -0.001 0.000 0.265 37 H C 0.204 175.580 175.328 0.080 0.000 0.978 37 H CA -0.363 55.733 56.048 0.079 0.000 1.198 37 H CB 0.712 30.513 29.762 0.066 0.000 1.467 37 H HN 0.586 nan 8.280 nan 0.000 0.511 38 R N 0.653 121.264 120.500 0.185 0.000 2.817 38 R HA 0.564 4.903 4.340 -0.001 0.000 0.268 38 R C -2.411 173.974 176.300 0.142 0.000 1.027 38 R CA -1.029 55.168 56.100 0.161 0.000 0.928 38 R CB 1.532 31.935 30.300 0.171 0.000 1.228 38 R HN 0.023 nan 8.270 nan 0.000 0.469 39 L N 1.160 122.471 121.223 0.146 0.000 3.586 39 L HA 0.338 4.677 4.340 -0.001 0.000 0.267 39 L C -2.010 174.951 176.870 0.150 0.000 0.980 39 L CA 0.147 55.069 54.840 0.136 0.000 1.199 39 L CB 1.759 43.892 42.059 0.122 0.000 1.946 39 L HN 0.856 nan 8.230 nan 0.000 0.595 40 E N 3.337 123.619 120.200 0.137 0.000 2.281 40 E HA 0.279 4.629 4.350 -0.001 0.000 0.266 40 E C -1.486 175.156 176.600 0.069 0.000 0.893 40 E CA -0.666 55.869 56.400 0.225 0.000 0.798 40 E CB 2.280 32.315 29.700 0.558 0.000 1.245 40 E HN 0.410 nan 8.360 nan 0.000 0.410 41 D N 3.561 124.063 120.400 0.169 0.000 2.639 41 D HA 0.046 4.686 4.640 -0.001 0.000 0.233 41 D C 0.036 176.457 176.300 0.202 0.000 1.161 41 D CA -0.444 53.634 54.000 0.129 0.000 1.003 41 D CB 0.146 41.048 40.800 0.170 0.000 1.034 41 D HN 0.523 nan 8.370 nan 0.000 0.514 42 W N 2.665 123.960 121.300 -0.008 0.000 2.747 42 W HA 0.112 4.772 4.660 -0.000 0.000 0.244 42 W C 1.588 178.019 176.519 -0.146 0.000 1.270 42 W CA 0.175 57.481 57.345 -0.066 0.000 1.333 42 W CB -1.475 27.941 29.460 -0.074 0.000 1.139 42 W HN 0.403 nan 8.180 nan 0.000 0.662 43 G N 0.890 109.613 108.800 -0.128 0.000 2.591 43 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.278 43 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.278 43 G C 0.056 174.749 174.900 -0.346 0.000 1.293 43 G CA -0.174 44.596 45.100 -0.551 0.000 0.930 43 G HN 0.241 nan 8.290 nan 0.000 0.562 44 R N 0.394 120.753 120.500 -0.235 0.000 2.489 44 R HA 0.461 4.801 4.340 -0.001 0.000 0.287 44 R C 0.877 177.191 176.300 0.024 0.000 1.053 44 R CA 0.484 56.562 56.100 -0.036 0.000 1.036 44 R CB 0.559 30.858 30.300 -0.003 0.000 0.966 44 R HN 0.666 nan 8.270 nan 0.000 0.432 45 R N 2.483 123.046 120.500 0.105 0.000 2.564 45 R HA 0.100 4.439 4.340 -0.001 0.000 0.284 45 R C -1.282 175.069 176.300 0.086 0.000 1.031 45 R CA -0.894 55.235 56.100 0.048 0.000 0.904 45 R CB 1.585 31.840 30.300 -0.074 0.000 1.199 45 R HN 0.501 nan 8.270 nan 0.000 0.443 46 Q N 3.540 123.358 119.800 0.030 0.000 2.300 46 Q HA 0.130 4.469 4.340 -0.001 0.000 0.280 46 Q C -0.683 175.338 176.000 0.035 0.000 1.033 46 Q CA 0.336 56.166 55.803 0.045 0.000 0.903 46 Q CB 0.660 29.407 28.738 0.015 0.000 1.195 46 Q HN 0.537 nan 8.270 nan 0.000 0.386 47 L N 3.439 124.700 121.223 0.063 0.000 2.439 47 L HA 0.288 4.628 4.340 -0.001 0.000 0.261 47 L C 1.142 177.955 176.870 -0.095 0.000 1.153 47 L CA -0.050 54.791 54.840 0.002 0.000 0.808 47 L CB 0.633 42.705 42.059 0.021 0.000 1.126 47 L HN 0.947 nan 8.230 nan 0.000 0.460 48 A N 2.681 125.363 122.820 -0.230 0.000 1.828 48 A HA -0.105 4.215 4.320 -0.001 0.000 0.215 48 A C 0.728 178.217 177.584 -0.159 0.000 1.203 48 A CA 1.259 53.159 52.037 -0.229 0.000 0.614 48 A CB -0.630 18.186 19.000 -0.307 0.000 0.844 48 A HN 0.704 nan 8.150 nan 0.000 0.445 49 Y N -3.004 117.311 120.300 0.026 0.000 2.565 49 Y HA 0.659 5.209 4.550 -0.001 0.000 0.325 49 Y C -2.596 173.326 175.900 0.037 0.000 1.221 49 Y CA -3.018 55.092 58.100 0.017 0.000 1.316 49 Y CB 0.274 38.745 38.460 0.017 0.000 1.404 49 Y HN -0.073 nan 8.280 nan 0.000 0.527 50 P HA 0.247 nan 4.420 nan 0.000 0.211 50 P C -0.418 177.041 177.300 0.266 0.000 1.833 50 P CA -0.175 63.096 63.100 0.285 0.000 0.938 50 P CB -0.229 31.603 31.700 0.221 0.000 1.808 51 I N 1.750 122.577 120.570 0.428 0.000 3.136 51 I HA -0.250 3.920 4.170 -0.001 0.000 0.298 51 I C 0.717 176.889 176.117 0.093 0.000 1.232 51 I CA 1.175 62.613 61.300 0.230 0.000 1.379 51 I CB -0.193 38.029 38.000 0.370 0.000 1.411 51 I HN 0.295 nan 8.210 nan 0.000 0.532 52 N N 4.540 123.264 118.700 0.040 0.000 3.003 52 N HA -0.223 4.517 4.740 -0.001 0.000 0.237 52 N C -0.315 175.206 175.510 0.018 0.000 0.969 52 N CA 1.238 54.298 53.050 0.017 0.000 0.941 52 N CB -0.756 37.735 38.487 0.007 0.000 1.098 52 N HN 0.802 nan 8.380 nan 0.000 0.563 53 K N -0.553 119.869 120.400 0.037 0.000 7.140 53 K HA 0.006 4.326 4.320 -0.001 0.000 0.736 53 K C -0.817 175.785 176.600 0.003 0.000 2.402 53 K CA 0.366 56.675 56.287 0.035 0.000 1.819 53 K CB -0.692 31.822 32.500 0.024 0.000 2.719 53 K HN 0.380 nan 8.250 nan 0.000 0.294 54 L N 3.007 124.225 121.223 -0.010 0.000 0.809 54 L HA -0.184 4.156 4.340 -0.001 0.000 0.364 54 L C -0.450 176.359 176.870 -0.102 0.000 1.004 54 L CA 1.474 56.203 54.840 -0.186 0.000 1.222 54 L CB -0.414 41.543 42.059 -0.171 0.000 0.271 54 L HN 0.929 nan 8.230 nan 0.000 0.176 55 H N 6.036 125.110 119.070 0.006 0.000 2.483 55 H HA 0.704 5.260 4.556 -0.001 0.000 0.338 55 H C 0.150 175.483 175.328 0.008 0.000 1.152 55 H CA -0.371 55.685 56.048 0.014 0.000 1.264 55 H CB 1.067 30.841 29.762 0.021 0.000 1.510 55 H HN 0.429 nan 8.280 nan 0.000 0.530 56 K N -0.277 120.195 120.400 0.121 0.000 4.435 56 K HA 0.164 4.484 4.320 -0.001 0.000 0.834 56 K C -1.509 175.120 176.600 0.048 0.000 2.125 56 K CA 0.518 56.857 56.287 0.086 0.000 1.620 56 K CB -0.772 31.762 32.500 0.058 0.000 3.112 56 K HN 1.016 nan 8.250 nan 0.000 0.129 57 A N 2.551 125.433 122.820 0.103 0.000 2.556 57 A HA 0.544 4.864 4.320 -0.001 0.000 0.294 57 A C -1.568 176.088 177.584 0.121 0.000 1.091 57 A CA -0.636 51.421 52.037 0.034 0.000 0.704 57 A CB 1.311 20.238 19.000 -0.121 0.000 1.300 57 A HN 0.728 nan 8.150 nan 0.000 0.406 58 H N 1.045 120.098 119.070 -0.029 0.000 2.911 58 H HA 0.472 5.028 4.556 -0.001 0.000 0.273 58 H C -1.016 174.225 175.328 -0.145 0.000 1.157 58 H CA 0.168 56.212 56.048 -0.006 0.000 1.402 58 H CB -0.153 29.601 29.762 -0.014 0.000 1.463 58 H HN 0.553 nan 8.280 nan 0.000 0.475 59 Y N 3.255 123.528 120.300 -0.046 0.000 2.326 59 Y HA 0.291 4.841 4.550 -0.001 0.000 0.333 59 Y C -0.009 175.636 175.900 -0.424 0.000 1.240 59 Y CA -0.185 57.771 58.100 -0.240 0.000 1.365 59 Y CB 1.059 39.443 38.460 -0.126 0.000 1.289 59 Y HN 0.316 nan 8.280 nan 0.000 0.548 60 V N 4.055 123.548 119.914 -0.702 0.000 2.711 60 V HA 0.254 4.373 4.120 -0.001 0.000 0.304 60 V C -1.313 174.354 176.094 -0.711 0.000 1.097 60 V CA -0.837 61.004 62.300 -0.767 0.000 0.906 60 V CB 1.934 33.185 31.823 -0.952 0.000 1.015 60 V HN 0.490 nan 8.190 nan 0.000 0.427 61 L N 4.609 125.461 121.223 -0.618 0.000 2.325 61 L HA 0.740 5.080 4.340 -0.001 0.000 0.278 61 L C 0.120 176.988 176.870 -0.004 0.000 1.023 61 L CA 0.208 54.845 54.840 -0.338 0.000 0.811 61 L CB 1.801 43.668 42.059 -0.320 0.000 1.249 61 L HN 0.778 nan 8.230 nan 0.000 0.431 62 M N 2.523 122.179 119.600 0.094 0.000 3.207 62 M HA 0.431 4.911 4.480 -0.001 0.000 0.202 62 M C -0.250 176.145 176.300 0.158 0.000 1.730 62 M CA 0.504 55.898 55.300 0.158 0.000 1.461 62 M CB 0.010 32.726 32.600 0.194 0.000 1.013 62 M HN 0.753 nan 8.290 nan 0.000 0.592 63 N N -0.226 118.577 118.700 0.172 0.000 2.385 63 N HA -0.084 4.656 4.740 -0.001 0.000 0.290 63 N C -1.706 173.915 175.510 0.184 0.000 1.440 63 N CA 0.168 53.334 53.050 0.193 0.000 0.633 63 N CB -0.414 38.186 38.487 0.189 0.000 0.927 63 N HN 0.200 nan 8.380 nan 0.000 0.496 64 V N 1.507 121.542 119.914 0.202 0.000 2.925 64 V HA 0.405 4.524 4.120 -0.001 0.000 0.311 64 V C -0.399 175.809 176.094 0.190 0.000 1.104 64 V CA -0.607 61.772 62.300 0.132 0.000 0.954 64 V CB 2.118 34.014 31.823 0.122 0.000 1.022 64 V HN 0.460 nan 8.190 nan 0.000 0.427 65 E N 3.369 123.621 120.200 0.087 0.000 2.073 65 E HA 0.734 5.083 4.350 -0.001 0.000 0.269 65 E C -0.779 175.848 176.600 0.045 0.000 0.917 65 E CA -0.253 56.226 56.400 0.131 0.000 0.757 65 E CB 1.374 31.245 29.700 0.286 0.000 1.111 65 E HN 0.868 nan 8.360 nan 0.000 0.410 66 A N 5.066 127.928 122.820 0.070 0.000 2.609 66 A HA 0.628 4.947 4.320 -0.001 0.000 0.291 66 A C -2.810 174.830 177.584 0.093 0.000 1.096 66 A CA -1.384 50.696 52.037 0.072 0.000 0.684 66 A CB 1.693 20.741 19.000 0.079 0.000 1.282 66 A HN 0.497 nan 8.150 nan 0.000 0.412 67 P HA 0.073 nan 4.420 nan 0.000 0.271 67 P C 0.337 177.677 177.300 0.066 0.000 1.216 67 P CA 0.068 63.190 63.100 0.037 0.000 0.776 67 P CB 0.695 32.398 31.700 0.006 0.000 0.881 68 Q N 1.406 121.248 119.800 0.070 0.000 2.325 68 Q HA -0.232 4.107 4.340 -0.001 0.000 0.211 68 Q C 1.377 177.375 176.000 -0.002 0.000 0.988 68 Q CA 1.406 57.251 55.803 0.070 0.000 0.887 68 Q CB -0.576 28.194 28.738 0.054 0.000 0.915 68 Q HN 0.533 nan 8.270 nan 0.000 0.440 69 E N 1.264 121.455 120.200 -0.016 0.000 1.992 69 E HA -0.152 4.198 4.350 -0.001 0.000 0.202 69 E C 2.230 178.783 176.600 -0.079 0.000 1.007 69 E CA 1.813 58.186 56.400 -0.044 0.000 0.857 69 E CB -0.178 29.499 29.700 -0.038 0.000 0.796 69 E HN 0.298 nan 8.360 nan 0.000 0.486 70 V N 0.004 119.871 119.914 -0.078 0.000 2.636 70 V HA -0.246 3.874 4.120 -0.001 0.000 0.258 70 V C 2.495 178.481 176.094 -0.180 0.000 1.092 70 V CA 1.658 63.888 62.300 -0.116 0.000 1.110 70 V CB -0.733 31.037 31.823 -0.089 0.000 0.685 70 V HN 0.188 nan 8.190 nan 0.000 0.481 71 I N 1.614 122.071 120.570 -0.189 0.000 2.226 71 I HA -0.152 4.017 4.170 -0.001 0.000 0.245 71 I C 2.192 178.122 176.117 -0.311 0.000 1.100 71 I CA 2.032 63.131 61.300 -0.335 0.000 1.374 71 I CB -0.582 37.077 38.000 -0.569 0.000 1.057 71 I HN 0.454 nan 8.210 nan 0.000 0.413 72 D N 0.081 120.350 120.400 -0.218 0.000 2.084 72 D HA -0.256 4.384 4.640 -0.001 0.000 0.196 72 D C 2.159 178.345 176.300 -0.191 0.000 0.985 72 D CA 1.537 55.433 54.000 -0.174 0.000 0.826 72 D CB -0.254 40.478 40.800 -0.113 0.000 0.978 72 D HN 0.486 nan 8.370 nan 0.000 0.456 73 E N -0.459 119.631 120.200 -0.184 0.000 2.136 73 E HA -0.260 4.089 4.350 -0.001 0.000 0.202 73 E C 2.212 178.636 176.600 -0.293 0.000 1.019 73 E CA 1.230 57.510 56.400 -0.200 0.000 0.819 73 E CB -0.365 29.232 29.700 -0.172 0.000 0.739 73 E HN 0.302 nan 8.360 nan 0.000 0.458 74 L N 1.210 122.201 121.223 -0.387 0.000 2.083 74 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 74 L C 2.087 178.486 176.870 -0.785 0.000 1.083 74 L CA 1.772 56.206 54.840 -0.676 0.000 0.752 74 L CB -0.208 41.427 42.059 -0.707 0.000 0.899 74 L HN 0.164 nan 8.230 nan 0.000 0.433 75 E N -1.044 118.908 120.200 -0.413 0.000 2.077 75 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 75 E C 2.019 178.554 176.600 -0.108 0.000 0.989 75 E CA 1.870 58.160 56.400 -0.183 0.000 0.800 75 E CB -0.279 29.363 29.700 -0.096 0.000 0.746 75 E HN 0.724 nan 8.360 nan 0.000 0.452 76 T N -0.743 113.727 114.554 -0.139 0.000 2.812 76 T HA -0.101 4.249 4.350 -0.001 0.000 0.264 76 T C 2.134 176.823 174.700 -0.019 0.000 1.042 76 T CA 1.572 63.642 62.100 -0.051 0.000 1.140 76 T CB -0.796 68.037 68.868 -0.059 0.000 0.870 76 T HN 0.067 nan 8.240 nan 0.000 0.445 77 T N 0.510 114.971 114.554 -0.155 0.000 2.946 77 T HA 0.023 4.373 4.350 -0.001 0.000 0.271 77 T C 1.490 176.227 174.700 0.062 0.000 1.104 77 T CA 0.810 62.861 62.100 -0.081 0.000 1.114 77 T CB -0.839 67.907 68.868 -0.203 0.000 0.867 77 T HN 0.513 nan 8.240 nan 0.000 0.513 78 F N 0.845 120.782 119.950 -0.021 0.000 2.293 78 F HA 0.082 4.609 4.527 -0.000 0.000 0.297 78 F C 2.812 178.632 175.800 0.034 0.000 1.089 78 F CA -0.177 57.811 58.000 -0.020 0.000 1.377 78 F CB 0.099 39.051 39.000 -0.080 0.000 1.051 78 F HN -0.058 nan 8.300 nan 0.000 0.511 79 R N -0.025 120.611 120.500 0.227 0.000 2.062 79 R HA -0.091 4.249 4.340 -0.001 0.000 0.226 79 R C 2.002 178.395 176.300 0.155 0.000 1.125 79 R CA 0.828 57.020 56.100 0.153 0.000 0.966 79 R CB -1.455 28.912 30.300 0.113 0.000 0.861 79 R HN 0.230 nan 8.270 nan 0.000 0.433 80 F N 2.506 122.475 119.950 0.032 0.000 2.063 80 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 80 F C 0.946 176.767 175.800 0.036 0.000 1.109 80 F CA 1.288 59.300 58.000 0.019 0.000 1.212 80 F CB -0.301 38.698 39.000 -0.002 0.000 0.973 80 F HN -0.012 nan 8.300 nan 0.000 0.480 81 N N 1.700 120.520 118.700 0.200 0.000 2.416 81 N HA -0.059 4.680 4.740 -0.001 0.000 0.265 81 N C 0.313 175.850 175.510 0.046 0.000 1.195 81 N CA 0.292 53.406 53.050 0.106 0.000 0.943 81 N CB 0.357 38.977 38.487 0.222 0.000 1.115 81 N HN 0.305 nan 8.380 nan 0.000 0.481 82 D N 2.848 123.227 120.400 -0.035 0.000 2.310 82 D HA -0.102 4.538 4.640 -0.001 0.000 0.212 82 D C 1.430 177.754 176.300 0.039 0.000 0.965 82 D CA 0.512 54.503 54.000 -0.014 0.000 0.879 82 D CB 0.066 40.833 40.800 -0.056 0.000 0.921 82 D HN 0.621 nan 8.370 nan 0.000 0.510 83 A N 1.189 124.041 122.820 0.053 0.000 1.845 83 A HA -0.113 4.207 4.320 -0.001 0.000 0.215 83 A C 1.525 179.183 177.584 0.123 0.000 1.195 83 A CA 0.732 52.822 52.037 0.087 0.000 0.616 83 A CB -0.658 18.392 19.000 0.083 0.000 0.832 83 A HN 0.199 nan 8.150 nan 0.000 0.443 84 V N 2.996 122.986 119.914 0.128 0.000 2.421 84 V HA 0.403 4.523 4.120 -0.001 0.000 0.271 84 V C -0.029 176.090 176.094 0.042 0.000 1.031 84 V CA -0.428 61.934 62.300 0.104 0.000 1.032 84 V CB -0.563 31.341 31.823 0.135 0.000 1.009 84 V HN 0.389 nan 8.190 nan 0.000 0.477 85 I N 4.478 125.050 120.570 0.002 0.000 2.499 85 I HA 0.615 4.784 4.170 -0.001 0.000 0.296 85 I C 0.699 176.779 176.117 -0.062 0.000 0.992 85 I CA -1.051 60.238 61.300 -0.019 0.000 1.297 85 I CB 0.732 38.716 38.000 -0.027 0.000 1.410 85 I HN 0.574 nan 8.210 nan 0.000 0.507 86 R N 3.154 123.632 120.500 -0.037 0.000 2.485 86 R HA -0.173 4.166 4.340 -0.001 0.000 0.271 86 R C -0.402 175.837 176.300 -0.101 0.000 0.970 86 R CA 0.849 56.926 56.100 -0.039 0.000 0.849 86 R CB -0.951 29.351 30.300 0.003 0.000 2.213 86 R HN 1.078 nan 8.270 nan 0.000 0.527 87 S N 2.393 118.011 115.700 -0.136 0.000 2.747 87 S HA 0.863 5.333 4.470 -0.001 0.000 0.300 87 S C 0.165 174.695 174.600 -0.117 0.000 1.121 87 S CA -0.759 57.306 58.200 -0.224 0.000 0.995 87 S CB 2.684 65.536 63.200 -0.580 0.000 1.113 87 S HN 0.544 nan 8.310 nan 0.000 0.547 88 M N 2.108 121.654 119.600 -0.091 0.000 2.365 88 M HA 0.539 5.019 4.480 -0.001 0.000 0.288 88 M C -2.332 173.993 176.300 0.043 0.000 1.152 88 M CA -0.721 54.580 55.300 0.002 0.000 0.948 88 M CB 1.895 34.511 32.600 0.027 0.000 1.729 88 M HN 0.777 nan 8.290 nan 0.000 0.487 89 V N 6.120 126.074 119.914 0.066 0.000 2.487 89 V HA 0.653 4.773 4.120 -0.001 0.000 0.298 89 V C -1.024 175.138 176.094 0.113 0.000 1.028 89 V CA -0.365 61.984 62.300 0.082 0.000 0.860 89 V CB 1.997 33.830 31.823 0.017 0.000 0.991 89 V HN 1.151 nan 8.190 nan 0.000 0.427 90 M N 4.125 123.829 119.600 0.174 0.000 2.532 90 M HA 0.617 5.096 4.480 -0.001 0.000 0.257 90 M C 0.478 176.915 176.300 0.229 0.000 0.941 90 M CA -0.984 54.422 55.300 0.177 0.000 1.206 90 M CB 0.963 33.646 32.600 0.138 0.000 1.472 90 M HN 0.679 nan 8.290 nan 0.000 0.665 91 R N -0.370 120.219 120.500 0.148 0.000 3.313 91 R HA 0.213 4.552 4.340 -0.001 0.000 0.183 91 R C 0.050 176.389 176.300 0.065 0.000 0.873 91 R CA 1.476 57.636 56.100 0.100 0.000 1.253 91 R CB 0.003 30.344 30.300 0.069 0.000 0.675 91 R HN 0.796 nan 8.270 nan 0.000 0.479 92 T N -0.957 113.610 114.554 0.021 0.000 3.156 92 T HA 0.101 4.451 4.350 -0.001 0.000 0.102 92 T C -1.207 173.499 174.700 0.010 0.000 0.714 92 T CA -0.036 62.064 62.100 0.000 0.000 0.626 92 T CB -0.282 68.523 68.868 -0.103 0.000 1.603 92 T HN 0.639 nan 8.240 nan 0.000 0.265 93 K N 2.810 123.183 120.400 -0.045 0.000 3.077 93 K HA -0.279 4.041 4.320 -0.001 0.000 0.264 93 K C -1.041 175.485 176.600 -0.123 0.000 1.008 93 K CA 1.757 57.971 56.287 -0.122 0.000 0.740 93 K CB -2.884 29.608 32.500 -0.013 0.000 1.273 93 K HN 1.015 nan 8.250 nan 0.000 0.477 94 H N -3.338 115.728 119.070 -0.007 0.000 4.019 94 H HA 0.067 4.623 4.556 -0.001 0.000 0.393 94 H C 0.235 175.193 175.328 -0.617 0.000 1.212 94 H CA 0.222 56.023 56.048 -0.412 0.000 1.718 94 H CB -1.046 28.588 29.762 -0.212 0.000 2.237 94 H HN 0.693 nan 8.280 nan 0.000 0.438 95 A N 1.125 123.476 122.820 -0.782 0.000 2.296 95 A HA 0.729 5.049 4.320 -0.001 0.000 0.264 95 A C 0.349 177.813 177.584 -0.201 0.000 1.097 95 A CA 0.243 52.042 52.037 -0.396 0.000 0.811 95 A CB 0.499 19.169 19.000 -0.550 0.000 1.072 95 A HN 1.304 nan 8.150 nan 0.000 0.495 96 V N -3.066 116.806 119.914 -0.070 0.000 3.188 96 V HA 0.917 5.037 4.120 -0.001 0.000 0.305 96 V C -0.474 175.637 176.094 0.029 0.000 1.232 96 V CA -0.375 61.910 62.300 -0.026 0.000 1.043 96 V CB 1.444 33.275 31.823 0.013 0.000 1.068 96 V HN 0.988 nan 8.190 nan 0.000 0.439 97 T N 1.702 116.272 114.554 0.026 0.000 2.900 97 T HA 0.688 5.038 4.350 -0.001 0.000 0.303 97 T C -0.407 174.322 174.700 0.049 0.000 1.142 97 T CA 0.538 62.669 62.100 0.052 0.000 1.007 97 T CB 1.673 70.565 68.868 0.039 0.000 1.156 97 T HN 1.842 nan 8.240 nan 0.000 0.490 98 E N 1.994 122.233 120.200 0.065 0.000 3.335 98 E HA -0.023 4.327 4.350 -0.001 0.000 0.245 98 E C 0.343 176.976 176.600 0.054 0.000 1.424 98 E CA 0.471 56.904 56.400 0.055 0.000 2.044 98 E CB -1.583 28.135 29.700 0.030 0.000 2.060 98 E HN 2.203 nan 8.360 nan 0.000 0.514 99 A N -0.456 122.378 122.820 0.023 0.000 6.197 99 A HA 0.228 4.548 4.320 -0.001 0.000 0.231 99 A C 0.716 178.285 177.584 -0.025 0.000 2.326 99 A CA 2.042 54.081 52.037 0.002 0.000 0.698 99 A CB -2.260 16.752 19.000 0.019 0.000 0.901 99 A HN 2.473 nan 8.150 nan 0.000 0.349 100 S N 0.000 115.665 115.700 -0.058 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 100 S CA 0.000 58.099 58.200 -0.169 0.000 1.107 100 S CB 0.000 63.080 63.200 -0.200 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517