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 2bjm_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNNRAPGV PARFSGSLIG NKAALTITGA QTEDEAIYFc ALWYSNHLVF DATA SEQUENCE GGGTKLTVLE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.922 176.000 -0.130 0.000 1.003 1 Q CA 0.000 55.750 55.803 -0.088 0.000 1.022 1 Q CB 0.000 28.697 28.738 -0.069 0.000 1.108 2 A N 1.382 124.060 122.820 -0.237 0.000 2.404 2 A HA 0.519 4.839 4.320 -0.000 0.000 0.273 2 A C -0.380 177.087 177.584 -0.196 0.000 1.144 2 A CA -0.134 51.680 52.037 -0.372 0.000 0.806 2 A CB -0.005 18.361 19.000 -1.056 0.000 1.080 2 A HN 0.261 nan 8.150 nan 0.000 0.509 3 V N 4.041 123.901 119.914 -0.090 0.000 2.398 3 V HA 0.373 4.492 4.120 -0.000 0.000 0.286 3 V C 0.007 176.125 176.094 0.040 0.000 1.026 3 V CA -0.617 61.678 62.300 -0.008 0.000 0.868 3 V CB 1.442 33.269 31.823 0.006 0.000 0.982 3 V HN 0.587 nan 8.190 nan 0.000 0.443 4 V N 3.760 123.718 119.914 0.074 0.000 2.394 4 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 4 V C 0.292 176.432 176.094 0.076 0.000 1.031 4 V CA -0.128 62.224 62.300 0.087 0.000 0.881 4 V CB 1.871 33.751 31.823 0.094 0.000 0.982 4 V HN 0.976 nan 8.190 nan 0.000 0.451 5 T N 6.185 120.778 114.554 0.065 0.000 2.792 5 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 5 T C -0.499 174.242 174.700 0.069 0.000 0.990 5 T CA -0.611 61.527 62.100 0.063 0.000 0.960 5 T CB 1.198 70.099 68.868 0.054 0.000 0.939 5 T HN 0.826 nan 8.240 nan 0.000 0.439 6 Q N 1.592 121.437 119.800 0.075 0.000 2.484 6 Q HA 0.686 5.026 4.340 -0.000 0.000 0.285 6 Q C -1.091 174.951 176.000 0.071 0.000 1.097 6 Q CA -1.315 54.544 55.803 0.094 0.000 0.802 6 Q CB 1.592 30.407 28.738 0.128 0.000 1.444 6 Q HN 0.355 nan 8.270 nan 0.000 0.429 7 E N 0.625 120.868 120.200 0.072 0.000 2.418 7 E HA -0.012 4.338 4.350 -0.000 0.000 0.261 7 E C 0.346 176.966 176.600 0.033 0.000 1.070 7 E CA 0.287 56.715 56.400 0.046 0.000 0.931 7 E CB 0.844 30.566 29.700 0.038 0.000 0.954 7 E HN 0.658 nan 8.360 nan 0.000 0.439 8 S N 0.920 116.632 115.700 0.021 0.000 2.406 8 S HA 0.218 4.688 4.470 -0.000 0.000 0.224 8 S C 0.150 174.751 174.600 0.002 0.000 1.030 8 S CA 0.623 58.827 58.200 0.008 0.000 0.958 8 S CB 0.168 63.375 63.200 0.011 0.000 0.811 8 S HN 0.586 nan 8.310 nan 0.000 0.489 9 A N 0.190 123.016 122.820 0.009 0.000 2.577 9 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 9 A C -1.820 175.769 177.584 0.007 0.000 1.060 9 A CA -0.710 51.333 52.037 0.009 0.000 0.697 9 A CB 0.876 19.880 19.000 0.006 0.000 1.281 9 A HN 0.325 nan 8.150 nan 0.000 0.402 10 L N 1.359 122.586 121.223 0.006 0.000 2.385 10 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 10 L C -0.040 176.827 176.870 -0.006 0.000 0.990 10 L CA -0.523 54.313 54.840 -0.007 0.000 0.821 10 L CB 2.515 44.560 42.059 -0.023 0.000 1.279 10 L HN 0.711 nan 8.230 nan 0.000 0.412 11 T N 1.015 115.563 114.554 -0.010 0.000 2.875 11 T HA 0.539 4.889 4.350 -0.000 0.000 0.284 11 T C -0.180 174.509 174.700 -0.019 0.000 0.995 11 T CA -0.125 61.970 62.100 -0.009 0.000 1.060 11 T CB 1.638 70.502 68.868 -0.006 0.000 0.967 11 T HN 0.649 nan 8.240 nan 0.000 0.476 12 T N 1.196 115.738 114.554 -0.019 0.000 2.812 12 T HA 0.627 4.977 4.350 -0.000 0.000 0.294 12 T C -1.044 173.641 174.700 -0.025 0.000 1.159 12 T CA -0.564 61.518 62.100 -0.030 0.000 1.008 12 T CB 1.426 70.264 68.868 -0.049 0.000 1.289 12 T HN 0.486 nan 8.240 nan 0.000 0.514 13 S N 2.312 117.993 115.700 -0.032 0.000 2.578 13 S HA 0.688 5.158 4.470 -0.000 0.000 0.301 13 S C -2.739 171.840 174.600 -0.034 0.000 1.091 13 S CA -1.171 57.012 58.200 -0.027 0.000 1.032 13 S CB 1.562 64.747 63.200 -0.026 0.000 1.064 13 S HN 0.563 nan 8.310 nan 0.000 0.508 14 P HA 0.300 nan 4.420 nan 0.000 0.271 14 P C 0.841 178.119 177.300 -0.037 0.000 1.216 14 P CA 0.618 63.700 63.100 -0.030 0.000 0.771 14 P CB 0.347 32.036 31.700 -0.018 0.000 0.864 15 G N 1.282 110.053 108.800 -0.049 0.000 2.199 15 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 15 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 15 G C 0.050 174.913 174.900 -0.062 0.000 0.982 15 G CA -0.263 44.806 45.100 -0.052 0.000 0.632 15 G HN 0.549 nan 8.290 nan 0.000 0.529 16 E N 0.520 120.680 120.200 -0.067 0.000 2.250 16 E HA 0.530 4.880 4.350 -0.000 0.000 0.269 16 E C -0.496 176.044 176.600 -0.100 0.000 1.018 16 E CA -0.284 56.072 56.400 -0.072 0.000 0.873 16 E CB 1.301 30.965 29.700 -0.060 0.000 1.134 16 E HN 0.116 nan 8.360 nan 0.000 0.403 17 T N 1.157 115.650 114.554 -0.101 0.000 2.795 17 T HA 0.349 4.699 4.350 -0.000 0.000 0.282 17 T C -0.548 174.075 174.700 -0.129 0.000 0.980 17 T CA -0.484 61.538 62.100 -0.130 0.000 1.012 17 T CB 1.285 70.082 68.868 -0.118 0.000 0.936 17 T HN 0.175 nan 8.240 nan 0.000 0.457 18 V N 3.366 123.180 119.914 -0.166 0.000 2.769 18 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 18 V C -0.725 175.251 176.094 -0.195 0.000 1.061 18 V CA -0.322 61.882 62.300 -0.159 0.000 0.931 18 V CB 2.492 34.222 31.823 -0.155 0.000 1.010 18 V HN 0.969 nan 8.190 nan 0.000 0.433 19 T N 6.935 121.391 114.554 -0.163 0.000 2.841 19 T HA 0.694 5.043 4.350 -0.000 0.000 0.283 19 T C -1.115 173.488 174.700 -0.162 0.000 1.000 19 T CA -0.274 61.718 62.100 -0.179 0.000 0.977 19 T CB 1.310 70.103 68.868 -0.125 0.000 0.979 19 T HN 0.426 nan 8.240 nan 0.000 0.446 20 L N 3.479 124.563 121.223 -0.232 0.000 2.313 20 L HA 0.616 4.956 4.340 -0.000 0.000 0.283 20 L C 0.866 177.737 176.870 0.002 0.000 1.013 20 L CA -0.502 54.255 54.840 -0.139 0.000 0.816 20 L CB 1.713 43.620 42.059 -0.254 0.000 1.236 20 L HN 0.822 nan 8.230 nan 0.000 0.419 21 T N -1.432 113.211 114.554 0.148 0.000 2.952 21 T HA 0.689 5.038 4.350 -0.000 0.000 0.286 21 T C -0.528 174.359 174.700 0.311 0.000 1.024 21 T CA -0.821 61.412 62.100 0.221 0.000 1.029 21 T CB 1.823 70.758 68.868 0.112 0.000 1.094 21 T HN 0.686 nan 8.240 nan 0.000 0.515 22 c N 3.167 121.915 118.600 0.246 0.000 2.727 22 c HA 0.680 5.250 4.570 -0.000 0.000 0.369 22 c C -0.399 173.737 174.090 0.077 0.000 1.067 22 c CA -0.724 55.683 56.329 0.131 0.000 1.273 22 c CB -0.248 42.265 42.510 0.005 0.000 1.778 22 c HN 1.266 nan 8.230 nan 0.000 0.467 23 R N 3.837 124.375 120.500 0.064 0.000 2.604 23 R HA 0.789 5.129 4.340 -0.000 0.000 0.287 23 R C -0.382 175.956 176.300 0.063 0.000 0.970 23 R CA -0.256 55.878 56.100 0.057 0.000 0.946 23 R CB 1.637 31.969 30.300 0.054 0.000 1.127 23 R HN 0.566 nan 8.270 nan 0.000 0.473 24 S N 0.337 116.079 115.700 0.071 0.000 2.554 24 S HA 0.078 4.548 4.470 -0.000 0.000 0.278 24 S C 1.001 175.654 174.600 0.088 0.000 1.242 24 S CA -0.434 57.839 58.200 0.120 0.000 1.051 24 S CB 1.171 64.458 63.200 0.146 0.000 0.986 24 S HN 0.756 nan 8.310 nan 0.000 0.502 25 S N 2.406 118.152 115.700 0.077 0.000 2.527 25 S HA -0.061 4.409 4.470 -0.000 0.000 0.222 25 S C 1.512 176.131 174.600 0.032 0.000 0.985 25 S CA 0.895 59.118 58.200 0.037 0.000 0.921 25 S CB -0.696 62.510 63.200 0.010 0.000 0.772 25 S HN 0.862 nan 8.310 nan 0.000 0.529 26 T N -2.358 112.232 114.554 0.060 0.000 3.081 26 T HA 0.569 4.918 4.350 -0.000 0.000 0.255 26 T C 1.146 175.882 174.700 0.060 0.000 1.113 26 T CA 0.431 62.566 62.100 0.058 0.000 1.082 26 T CB 0.003 68.931 68.868 0.101 0.000 0.939 26 T HN 0.912 nan 8.240 nan 0.000 0.506 27 G N 0.971 109.808 108.800 0.060 0.000 2.292 27 G HA2 0.405 4.365 3.960 -0.000 0.000 0.194 27 G HA3 0.405 4.365 3.960 -0.000 0.000 0.194 27 G C -0.962 173.962 174.900 0.041 0.000 1.329 27 G CA -0.422 44.704 45.100 0.043 0.000 1.100 27 G HN 0.717 nan 8.290 nan 0.000 0.470 28 A N -0.386 122.450 122.820 0.027 0.000 2.388 28 A HA 0.618 4.938 4.320 -0.000 0.000 0.257 28 A C 0.568 178.154 177.584 0.004 0.000 1.095 28 A CA 0.123 52.169 52.037 0.015 0.000 0.791 28 A CB 0.633 19.636 19.000 0.005 0.000 1.029 28 A HN 1.627 nan 8.150 nan 0.000 0.489 29 V N 3.194 123.105 119.914 -0.004 0.000 2.479 29 V HA 0.378 4.498 4.120 -0.000 0.000 0.281 29 V C 1.018 177.079 176.094 -0.054 0.000 1.031 29 V CA 0.616 62.892 62.300 -0.040 0.000 1.038 29 V CB 0.144 31.950 31.823 -0.029 0.000 0.981 29 V HN 1.127 nan 8.190 nan 0.000 0.478 30 T N 0.483 114.980 114.554 -0.095 0.000 2.883 30 T HA 0.326 4.676 4.350 -0.000 0.000 0.284 30 T C 1.042 175.637 174.700 -0.174 0.000 1.041 30 T CA 0.081 62.118 62.100 -0.104 0.000 1.007 30 T CB 1.629 70.443 68.868 -0.089 0.000 1.220 30 T HN 0.609 nan 8.240 nan 0.000 0.552 31 T N -0.646 113.792 114.554 -0.194 0.000 3.072 31 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 31 T C 1.970 176.287 174.700 -0.639 0.000 1.127 31 T CA 0.790 62.706 62.100 -0.308 0.000 1.107 31 T CB -0.689 68.059 68.868 -0.201 0.000 0.910 31 T HN 0.757 nan 8.240 nan 0.000 0.513 32 S N 1.779 117.199 115.700 -0.466 0.000 2.515 32 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 32 S C 1.528 175.896 174.600 -0.386 0.000 0.987 32 S CA 0.426 58.339 58.200 -0.479 0.000 0.936 32 S CB -0.647 62.470 63.200 -0.139 0.000 0.766 32 S HN 0.608 nan 8.310 nan 0.000 0.528 33 N N 0.321 118.806 118.700 -0.357 0.000 2.446 33 N HA 0.139 4.879 4.740 -0.000 0.000 0.179 33 N C -0.830 174.651 175.510 -0.049 0.000 1.054 33 N CA 0.125 53.045 53.050 -0.216 0.000 0.905 33 N CB -0.457 37.853 38.487 -0.295 0.000 0.973 33 N HN 0.374 nan 8.380 nan 0.000 0.448 34 Y N -0.139 120.123 120.300 -0.063 0.000 2.980 34 Y HA -0.285 4.265 4.550 -0.000 0.000 0.199 34 Y C 0.417 176.263 175.900 -0.090 0.000 1.319 34 Y CA -0.300 57.754 58.100 -0.078 0.000 0.877 34 Y CB -2.282 36.096 38.460 -0.136 0.000 1.259 34 Y HN 0.052 nan 8.280 nan 0.000 0.437 35 A N 1.671 124.485 122.820 -0.010 0.000 2.573 35 A HA 0.122 4.442 4.320 -0.000 0.000 0.250 35 A C 0.480 177.999 177.584 -0.109 0.000 1.049 35 A CA -0.024 51.952 52.037 -0.102 0.000 0.767 35 A CB 0.072 19.041 19.000 -0.053 0.000 0.965 35 A HN 0.553 nan 8.150 nan 0.000 0.514 36 N N 1.467 120.008 118.700 -0.266 0.000 2.399 36 N HA 0.439 5.178 4.740 -0.000 0.000 0.295 36 N C -1.481 173.807 175.510 -0.371 0.000 1.048 36 N CA 0.049 52.982 53.050 -0.195 0.000 0.886 36 N CB 1.374 39.768 38.487 -0.154 0.000 1.185 36 N HN 0.734 nan 8.380 nan 0.000 0.487 37 W N 1.241 122.587 121.300 0.077 0.000 2.554 37 W HA 0.456 5.116 4.660 -0.000 0.000 0.324 37 W C -0.390 176.231 176.519 0.171 0.000 1.018 37 W CA -0.825 56.605 57.345 0.141 0.000 1.243 37 W CB 1.457 31.003 29.460 0.144 0.000 1.345 37 W HN 0.045 nan 8.180 nan 0.000 0.441 38 V N 5.224 125.405 119.914 0.445 0.000 2.443 38 V HA 0.340 4.460 4.120 -0.000 0.000 0.293 38 V C -0.275 175.984 176.094 0.276 0.000 1.021 38 V CA -0.710 61.797 62.300 0.346 0.000 0.848 38 V CB 1.357 33.405 31.823 0.376 0.000 0.998 38 V HN 0.562 nan 8.190 nan 0.000 0.424 39 Q N 5.146 124.989 119.800 0.072 0.000 2.297 39 Q HA 0.267 4.606 4.340 -0.000 0.000 0.267 39 Q C -0.360 175.466 176.000 -0.289 0.000 1.006 39 Q CA 0.086 55.716 55.803 -0.288 0.000 0.896 39 Q CB 0.843 29.386 28.738 -0.325 0.000 1.186 39 Q HN 0.882 nan 8.270 nan 0.000 0.392 40 E N 4.419 124.377 120.200 -0.403 0.000 2.176 40 E HA 0.289 4.639 4.350 -0.000 0.000 0.267 40 E C -1.161 175.235 176.600 -0.340 0.000 0.893 40 E CA -0.672 55.407 56.400 -0.534 0.000 0.761 40 E CB 1.018 30.202 29.700 -0.860 0.000 1.133 40 E HN 0.509 nan 8.360 nan 0.000 0.409 41 K N 4.028 124.277 120.400 -0.250 0.000 2.221 41 K HA 0.463 4.783 4.320 -0.000 0.000 0.243 41 K C -2.482 174.046 176.600 -0.120 0.000 0.968 41 K CA -2.221 53.974 56.287 -0.153 0.000 0.846 41 K CB 1.024 33.465 32.500 -0.099 0.000 1.141 41 K HN 0.397 nan 8.250 nan 0.000 0.434 42 P HA -0.180 nan 4.420 nan 0.000 0.268 42 P C -0.269 177.015 177.300 -0.028 0.000 1.171 42 P CA 0.874 63.935 63.100 -0.066 0.000 0.761 42 P CB 0.162 31.842 31.700 -0.032 0.000 0.786 43 D N 1.704 122.097 120.400 -0.012 0.000 2.739 43 D HA -0.185 4.455 4.640 -0.000 0.000 0.240 43 D C -0.166 176.281 176.300 0.245 0.000 1.114 43 D CA 0.657 54.750 54.000 0.156 0.000 0.695 43 D CB -1.957 38.916 40.800 0.121 0.000 1.078 43 D HN 0.699 nan 8.370 nan 0.000 0.434 44 H N -2.940 116.178 119.070 0.079 0.000 2.690 44 H HA -0.250 4.306 4.556 -0.000 0.000 0.309 44 H C 0.460 175.934 175.328 0.244 0.000 1.138 44 H CA 0.810 56.969 56.048 0.185 0.000 1.142 44 H CB -1.480 28.377 29.762 0.158 0.000 1.410 44 H HN 0.259 nan 8.280 nan 0.000 0.409 45 L N 1.003 122.334 121.223 0.179 0.000 2.255 45 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 45 L C -0.644 176.272 176.870 0.076 0.000 1.046 45 L CA -0.203 54.728 54.840 0.151 0.000 0.816 45 L CB 0.180 42.274 42.059 0.058 0.000 1.197 45 L HN 0.023 nan 8.230 nan 0.000 0.427 46 F N 2.918 122.871 119.950 0.007 0.000 2.420 46 F HA 0.622 5.149 4.527 -0.000 0.000 0.342 46 F C 0.535 176.344 175.800 0.014 0.000 1.113 46 F CA -0.381 57.623 58.000 0.007 0.000 1.059 46 F CB 2.033 41.025 39.000 -0.012 0.000 1.128 46 F HN 0.352 nan 8.300 nan 0.000 0.475 47 T N 2.185 116.818 114.554 0.132 0.000 2.890 47 T HA 0.443 4.793 4.350 -0.000 0.000 0.295 47 T C 0.117 174.876 174.700 0.099 0.000 0.993 47 T CA -0.895 61.255 62.100 0.084 0.000 0.979 47 T CB 1.322 70.198 68.868 0.012 0.000 0.967 47 T HN 0.844 nan 8.240 nan 0.000 0.441 48 G N 2.548 111.412 108.800 0.106 0.000 2.334 48 G HA2 0.395 4.355 3.960 -0.000 0.000 0.261 48 G HA3 0.395 4.355 3.960 -0.000 0.000 0.261 48 G C 0.734 175.677 174.900 0.071 0.000 1.257 48 G CA -0.270 44.896 45.100 0.110 0.000 0.935 48 G HN 0.771 nan 8.290 nan 0.000 0.480 49 L N 2.265 123.549 121.223 0.101 0.000 2.269 49 L HA 0.413 4.753 4.340 -0.000 0.000 0.200 49 L C 0.731 177.649 176.870 0.080 0.000 1.069 49 L CA 0.647 55.510 54.840 0.038 0.000 0.804 49 L CB 0.064 42.135 42.059 0.021 0.000 0.987 49 L HN 0.381 nan 8.230 nan 0.000 0.468 50 I N -0.793 119.884 120.570 0.178 0.000 2.619 50 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 50 I C -0.380 175.843 176.117 0.176 0.000 1.100 50 I CA -0.426 60.987 61.300 0.187 0.000 1.043 50 I CB 2.264 40.416 38.000 0.253 0.000 1.239 50 I HN -0.081 nan 8.210 nan 0.000 0.420 51 G N 2.493 111.360 108.800 0.111 0.000 2.498 51 G HA2 0.541 4.501 3.960 -0.000 0.000 0.312 51 G HA3 0.541 4.501 3.960 -0.000 0.000 0.312 51 G C 0.187 175.141 174.900 0.089 0.000 1.230 51 G CA -0.474 44.668 45.100 0.070 0.000 0.968 51 G HN 1.038 nan 8.290 nan 0.000 0.481 52 G N 0.217 109.083 108.800 0.110 0.000 2.372 52 G HA2 0.087 4.047 3.960 -0.000 0.000 0.297 52 G HA3 0.087 4.047 3.960 -0.000 0.000 0.297 52 G C 1.226 176.209 174.900 0.138 0.000 1.005 52 G CA 1.501 46.726 45.100 0.209 0.000 1.173 52 G HN 2.707 nan 8.290 nan 0.000 0.511 53 T N -3.529 111.097 114.554 0.119 0.000 12.724 53 T HA -0.445 3.905 4.350 -0.000 0.000 0.418 53 T C 1.334 176.131 174.700 0.161 0.000 1.446 53 T CA 2.282 64.457 62.100 0.125 0.000 2.382 53 T CB -1.622 67.280 68.868 0.057 0.000 2.829 53 T HN 2.129 nan 8.240 nan 0.000 0.744 54 N N 1.332 120.101 118.700 0.116 0.000 2.167 54 N HA 0.183 4.923 4.740 -0.000 0.000 0.234 54 N C -0.487 175.072 175.510 0.082 0.000 1.312 54 N CA -0.320 52.788 53.050 0.096 0.000 0.861 54 N CB 0.093 38.618 38.487 0.063 0.000 1.217 54 N HN 0.791 nan 8.380 nan 0.000 0.504 55 N N 1.246 119.997 118.700 0.084 0.000 2.422 55 N HA 0.220 4.960 4.740 -0.000 0.000 0.266 55 N C -0.739 174.809 175.510 0.063 0.000 1.007 55 N CA -0.364 52.723 53.050 0.062 0.000 0.941 55 N CB 1.364 39.879 38.487 0.046 0.000 1.115 55 N HN 0.038 nan 8.380 nan 0.000 0.492 56 R N 1.522 122.054 120.500 0.053 0.000 2.438 56 R HA 0.264 4.604 4.340 -0.000 0.000 0.287 56 R C 0.159 176.476 176.300 0.029 0.000 1.077 56 R CA -0.389 55.739 56.100 0.047 0.000 1.034 56 R CB 0.873 31.201 30.300 0.048 0.000 0.993 56 R HN 0.506 nan 8.270 nan 0.000 0.459 57 A N 4.953 127.785 122.820 0.020 0.000 2.466 57 A HA 0.221 4.541 4.320 -0.000 0.000 0.238 57 A C -2.001 175.585 177.584 0.004 0.000 1.074 57 A CA -1.146 50.897 52.037 0.009 0.000 0.774 57 A CB -0.268 18.734 19.000 0.004 0.000 1.015 57 A HN 0.457 nan 8.150 nan 0.000 0.498 58 P HA 0.290 nan 4.420 nan 0.000 0.265 58 P C 0.810 178.112 177.300 0.003 0.000 1.222 58 P CA 1.701 64.804 63.100 0.005 0.000 0.767 58 P CB 0.446 32.148 31.700 0.004 0.000 0.801 59 G N 1.815 110.620 108.800 0.008 0.000 2.157 59 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 59 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 59 G C 0.082 174.985 174.900 0.006 0.000 0.979 59 G CA -0.325 44.782 45.100 0.011 0.000 0.650 59 G HN 0.501 nan 8.290 nan 0.000 0.529 60 V N 2.252 122.160 119.914 -0.009 0.000 2.521 60 V HA 0.331 4.451 4.120 -0.000 0.000 0.286 60 V C -0.943 175.193 176.094 0.071 0.000 1.034 60 V CA -0.905 61.374 62.300 -0.035 0.000 1.045 60 V CB 0.933 32.700 31.823 -0.093 0.000 0.974 60 V HN 0.190 nan 8.190 nan 0.000 0.480 61 P HA 0.120 nan 4.420 nan 0.000 0.270 61 P C 0.460 177.882 177.300 0.203 0.000 1.223 61 P CA -0.164 63.047 63.100 0.184 0.000 0.785 61 P CB 0.616 32.454 31.700 0.231 0.000 0.923 62 A N 2.340 125.226 122.820 0.111 0.000 2.239 62 A HA -0.147 4.173 4.320 -0.000 0.000 0.209 62 A C 1.950 179.561 177.584 0.045 0.000 1.171 62 A CA 0.952 53.035 52.037 0.076 0.000 0.768 62 A CB -0.990 18.032 19.000 0.038 0.000 0.790 62 A HN 0.657 nan 8.150 nan 0.000 0.478 63 R N -1.429 119.088 120.500 0.029 0.000 2.148 63 R HA 0.039 4.379 4.340 -0.000 0.000 0.223 63 R C -0.419 175.729 176.300 -0.253 0.000 1.088 63 R CA 0.583 56.601 56.100 -0.137 0.000 0.985 63 R CB -0.410 29.755 30.300 -0.225 0.000 0.880 63 R HN 0.295 nan 8.270 nan 0.000 0.451 64 F N 2.110 122.025 119.950 -0.059 0.000 2.420 64 F HA 0.325 4.852 4.527 -0.000 0.000 0.352 64 F C 0.139 175.893 175.800 -0.077 0.000 1.108 64 F CA -0.307 57.640 58.000 -0.087 0.000 1.162 64 F CB 1.618 40.588 39.000 -0.051 0.000 1.118 64 F HN 0.119 nan 8.300 nan 0.000 0.510 65 S N 1.319 117.039 115.700 0.033 0.000 2.533 65 S HA 0.828 5.298 4.470 -0.000 0.000 0.271 65 S C -0.644 173.923 174.600 -0.056 0.000 1.143 65 S CA -0.911 57.292 58.200 0.005 0.000 0.891 65 S CB 1.414 64.604 63.200 -0.016 0.000 1.105 65 S HN 0.895 nan 8.310 nan 0.000 0.468 66 G N 0.741 109.540 108.800 -0.001 0.000 2.441 66 G HA2 0.793 4.753 3.960 -0.000 0.000 0.334 66 G HA3 0.793 4.753 3.960 -0.000 0.000 0.334 66 G C -0.494 174.435 174.900 0.048 0.000 1.161 66 G CA -0.428 44.683 45.100 0.019 0.000 0.935 66 G HN 1.789 nan 8.290 nan 0.000 0.488 67 S N -0.602 115.142 115.700 0.072 0.000 2.615 67 S HA 0.543 5.013 4.470 -0.000 0.000 0.268 67 S C -1.227 173.418 174.600 0.075 0.000 1.146 67 S CA -0.923 57.310 58.200 0.056 0.000 0.818 67 S CB 0.938 64.149 63.200 0.017 0.000 1.111 67 S HN 0.576 nan 8.310 nan 0.000 0.465 68 L N 1.972 123.223 121.223 0.047 0.000 2.289 68 L HA 0.624 4.964 4.340 -0.000 0.000 0.285 68 L C -0.433 176.454 176.870 0.028 0.000 1.049 68 L CA -0.722 54.142 54.840 0.041 0.000 0.804 68 L CB 1.318 43.387 42.059 0.017 0.000 1.195 68 L HN 0.731 nan 8.230 nan 0.000 0.428 69 I N 3.570 124.160 120.570 0.033 0.000 2.439 69 I HA 0.509 4.679 4.170 -0.000 0.000 0.283 69 I C 0.730 176.860 176.117 0.020 0.000 1.023 69 I CA 0.202 61.514 61.300 0.020 0.000 1.100 69 I CB 0.969 38.980 38.000 0.017 0.000 1.238 69 I HN 0.825 nan 8.210 nan 0.000 0.445 70 G N 7.576 116.384 108.800 0.013 0.000 2.602 70 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.310 70 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.310 70 G C 0.454 175.362 174.900 0.013 0.000 1.183 70 G CA 0.710 45.817 45.100 0.012 0.000 0.979 70 G HN 0.689 nan 8.290 nan 0.000 0.545 71 N N 1.909 120.620 118.700 0.018 0.000 2.203 71 N HA 0.201 4.941 4.740 -0.000 0.000 0.207 71 N C 0.367 175.893 175.510 0.027 0.000 1.130 71 N CA 0.674 53.736 53.050 0.019 0.000 0.861 71 N CB 0.722 39.221 38.487 0.019 0.000 1.005 71 N HN 0.607 nan 8.380 nan 0.000 0.507 72 K N 0.110 120.531 120.400 0.037 0.000 2.281 72 K HA 0.706 5.026 4.320 -0.000 0.000 0.242 72 K C -0.656 175.990 176.600 0.076 0.000 0.971 72 K CA -0.819 55.502 56.287 0.057 0.000 0.834 72 K CB 2.267 34.808 32.500 0.069 0.000 1.181 72 K HN -0.104 nan 8.250 nan 0.000 0.435 73 A N 0.993 123.881 122.820 0.113 0.000 2.310 73 A HA 0.717 5.037 4.320 -0.000 0.000 0.299 73 A C -0.778 176.995 177.584 0.315 0.000 1.147 73 A CA -0.447 51.705 52.037 0.191 0.000 0.818 73 A CB 0.756 19.867 19.000 0.187 0.000 1.096 73 A HN 0.700 nan 8.150 nan 0.000 0.495 74 A N 1.358 124.333 122.820 0.259 0.000 2.365 74 A HA 0.686 5.005 4.320 -0.000 0.000 0.318 74 A C -1.086 176.425 177.584 -0.123 0.000 1.091 74 A CA -0.468 51.638 52.037 0.115 0.000 0.763 74 A CB 1.146 20.151 19.000 0.009 0.000 1.248 74 A HN 1.505 nan 8.150 nan 0.000 0.442 75 L N 1.710 122.561 121.223 -0.621 0.000 2.325 75 L HA 0.711 5.051 4.340 -0.000 0.000 0.281 75 L C -0.473 176.064 176.870 -0.555 0.000 1.004 75 L CA 0.360 54.639 54.840 -0.935 0.000 0.823 75 L CB 1.937 42.796 42.059 -1.999 0.000 1.236 75 L HN 0.627 nan 8.230 nan 0.000 0.415 76 T N 6.356 120.687 114.554 -0.370 0.000 2.797 76 T HA 0.620 4.970 4.350 -0.000 0.000 0.279 76 T C -0.269 174.234 174.700 -0.328 0.000 0.991 76 T CA -0.125 61.799 62.100 -0.294 0.000 0.979 76 T CB 0.989 69.738 68.868 -0.198 0.000 0.943 76 T HN 0.421 nan 8.240 nan 0.000 0.444 77 I N 2.742 123.082 120.570 -0.382 0.000 2.382 77 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 77 I C 0.309 176.193 176.117 -0.388 0.000 1.002 77 I CA -0.619 60.362 61.300 -0.533 0.000 1.135 77 I CB 1.655 39.277 38.000 -0.630 0.000 1.288 77 I HN 0.478 nan 8.210 nan 0.000 0.448 78 T N 4.190 118.523 114.554 -0.369 0.000 2.837 78 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 78 T C 0.674 175.240 174.700 -0.223 0.000 0.984 78 T CA -0.070 61.887 62.100 -0.239 0.000 1.049 78 T CB 1.367 70.127 68.868 -0.179 0.000 0.947 78 T HN 1.012 nan 8.240 nan 0.000 0.472 79 G N 2.492 111.198 108.800 -0.157 0.000 2.367 79 G HA2 0.007 3.967 3.960 -0.000 0.000 0.295 79 G HA3 0.007 3.967 3.960 -0.000 0.000 0.295 79 G C 0.271 175.091 174.900 -0.133 0.000 1.019 79 G CA -0.276 44.752 45.100 -0.120 0.000 1.224 79 G HN 1.185 nan 8.290 nan 0.000 0.510 80 A N 0.736 123.473 122.820 -0.139 0.000 2.561 80 A HA 0.492 4.812 4.320 -0.000 0.000 0.234 80 A C 0.818 178.365 177.584 -0.061 0.000 1.055 80 A CA 0.595 52.559 52.037 -0.121 0.000 0.756 80 A CB 0.335 19.272 19.000 -0.105 0.000 0.986 80 A HN 0.738 nan 8.150 nan 0.000 0.505 81 Q N 0.599 120.383 119.800 -0.028 0.000 2.333 81 Q HA 0.379 4.719 4.340 -0.000 0.000 0.266 81 Q C 1.194 177.208 176.000 0.022 0.000 1.053 81 Q CA 0.075 55.881 55.803 0.004 0.000 0.890 81 Q CB 0.717 29.471 28.738 0.028 0.000 1.337 81 Q HN 0.897 nan 8.270 nan 0.000 0.474 82 T N -2.965 111.604 114.554 0.025 0.000 2.951 82 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 82 T C 1.362 176.090 174.700 0.046 0.000 1.073 82 T CA 1.403 63.520 62.100 0.029 0.000 1.134 82 T CB -0.119 68.760 68.868 0.020 0.000 0.884 82 T HN 0.750 nan 8.240 nan 0.000 0.479 83 E N 1.175 121.408 120.200 0.056 0.000 2.409 83 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 83 E C 1.113 177.780 176.600 0.110 0.000 1.024 83 E CA 0.962 57.404 56.400 0.069 0.000 0.861 83 E CB -0.331 29.410 29.700 0.067 0.000 0.788 83 E HN 0.369 nan 8.360 nan 0.000 0.521 84 D N 1.478 121.963 120.400 0.142 0.000 2.363 84 D HA -0.074 4.566 4.640 -0.000 0.000 0.220 84 D C 0.061 176.512 176.300 0.253 0.000 0.994 84 D CA 0.444 54.591 54.000 0.244 0.000 0.890 84 D CB -0.069 40.847 40.800 0.193 0.000 0.906 84 D HN 0.403 nan 8.370 nan 0.000 0.530 85 E N 0.674 120.958 120.200 0.141 0.000 2.238 85 E HA 0.291 4.641 4.350 -0.000 0.000 0.264 85 E C -0.616 176.022 176.600 0.064 0.000 1.136 85 E CA -0.304 56.163 56.400 0.111 0.000 0.929 85 E CB 0.245 29.979 29.700 0.058 0.000 1.010 85 E HN 0.089 nan 8.360 nan 0.000 0.440 86 A N 4.420 127.278 122.820 0.063 0.000 2.493 86 A HA 0.511 4.831 4.320 -0.000 0.000 0.300 86 A C -1.317 176.171 177.584 -0.161 0.000 1.152 86 A CA -0.852 51.100 52.037 -0.142 0.000 0.643 86 A CB 0.875 19.648 19.000 -0.378 0.000 1.316 86 A HN 0.546 nan 8.150 nan 0.000 0.469 87 I N 0.961 121.367 120.570 -0.273 0.000 2.330 87 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 87 I C -1.488 174.457 176.117 -0.286 0.000 1.001 87 I CA -0.224 60.945 61.300 -0.218 0.000 1.193 87 I CB 0.843 38.739 38.000 -0.174 0.000 1.345 87 I HN 0.506 nan 8.210 nan 0.000 0.461 88 Y N 6.166 126.447 120.300 -0.032 0.000 2.434 88 Y HA 0.422 4.972 4.550 0.000 0.000 0.341 88 Y C -0.195 175.794 175.900 0.150 0.000 0.965 88 Y CA -0.474 57.723 58.100 0.161 0.000 1.205 88 Y CB 0.494 39.084 38.460 0.217 0.000 1.121 88 Y HN 0.351 nan 8.280 nan 0.000 0.507 89 F N 2.069 122.228 119.950 0.348 0.000 2.379 89 F HA 0.438 4.965 4.527 -0.000 0.000 0.332 89 F C 0.371 176.218 175.800 0.078 0.000 1.096 89 F CA -0.688 57.479 58.000 0.278 0.000 1.105 89 F CB 0.899 40.139 39.000 0.400 0.000 1.189 89 F HN 0.394 nan 8.300 nan 0.000 0.515 90 c N 3.320 121.902 118.600 -0.031 0.000 2.329 90 c HA 0.908 5.478 4.570 -0.000 0.000 0.329 90 c C -0.380 173.433 174.090 -0.462 0.000 1.275 90 c CA -0.370 55.602 56.329 -0.595 0.000 1.726 90 c CB -0.625 41.356 42.510 -0.881 0.000 2.291 90 c HN 0.891 nan 8.230 nan 0.000 0.514 91 A N 6.783 129.230 122.820 -0.622 0.000 2.343 91 A HA 0.781 5.101 4.320 -0.000 0.000 0.308 91 A C -1.154 176.194 177.584 -0.393 0.000 1.092 91 A CA -0.469 51.139 52.037 -0.715 0.000 0.751 91 A CB 0.698 18.946 19.000 -1.253 0.000 1.203 91 A HN 0.929 nan 8.150 nan 0.000 0.452 92 L N 2.234 123.311 121.223 -0.244 0.000 2.334 92 L HA 0.445 4.785 4.340 -0.000 0.000 0.276 92 L C -0.329 176.450 176.870 -0.152 0.000 1.014 92 L CA -0.597 54.114 54.840 -0.215 0.000 0.815 92 L CB 1.752 43.629 42.059 -0.304 0.000 1.268 92 L HN 0.827 nan 8.230 nan 0.000 0.428 93 W N 3.466 124.572 121.300 -0.323 0.000 2.335 93 W HA 0.273 4.933 4.660 -0.000 0.000 0.306 93 W C -1.481 174.804 176.519 -0.391 0.000 1.216 93 W CA -0.411 56.802 57.345 -0.220 0.000 1.237 93 W CB 0.857 30.314 29.460 -0.005 0.000 1.243 93 W HN 0.445 nan 8.180 nan 0.000 0.493 94 Y N 5.920 125.818 120.300 -0.670 0.000 2.960 94 Y HA 0.114 4.663 4.550 -0.000 0.000 0.343 94 Y C 1.191 176.711 175.900 -0.633 0.000 1.106 94 Y CA 0.042 57.816 58.100 -0.543 0.000 1.221 94 Y CB 0.475 38.645 38.460 -0.484 0.000 1.232 94 Y HN 0.618 nan 8.280 nan 0.000 0.577 95 S N 0.555 115.977 115.700 -0.463 0.000 1.539 95 S HA -0.348 4.121 4.470 -0.000 0.000 0.239 95 S C 1.033 175.436 174.600 -0.329 0.000 0.755 95 S CA 2.322 60.409 58.200 -0.188 0.000 1.322 95 S CB -0.850 62.339 63.200 -0.018 0.000 1.628 95 S HN 0.859 nan 8.310 nan 0.000 0.515 96 N N 1.243 119.517 118.700 -0.710 0.000 2.036 96 N HA 0.169 4.909 4.740 -0.000 0.000 0.228 96 N C -0.315 174.742 175.510 -0.754 0.000 1.368 96 N CA 0.363 53.106 53.050 -0.512 0.000 0.846 96 N CB 0.220 38.680 38.487 -0.044 0.000 1.145 96 N HN 0.856 nan 8.380 nan 0.000 0.502 97 H N -1.113 117.228 119.070 -1.214 0.000 3.046 97 H HA 0.452 5.008 4.556 -0.000 0.000 0.361 97 H C -1.522 173.593 175.328 -0.355 0.000 1.235 97 H CA -0.898 54.811 56.048 -0.565 0.000 1.146 97 H CB 0.615 30.243 29.762 -0.223 0.000 1.859 97 H HN -0.174 nan 8.280 nan 0.000 0.548 98 L N 1.598 122.835 121.223 0.023 0.000 2.453 98 L HA 0.376 4.716 4.340 -0.000 0.000 0.261 98 L C 0.110 177.071 176.870 0.152 0.000 1.179 98 L CA -0.552 54.360 54.840 0.121 0.000 0.813 98 L CB 1.226 43.448 42.059 0.272 0.000 1.110 98 L HN 0.554 nan 8.230 nan 0.000 0.466 99 V N 2.704 122.710 119.914 0.153 0.000 2.623 99 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 99 V C -0.629 175.578 176.094 0.188 0.000 1.054 99 V CA -0.691 61.754 62.300 0.243 0.000 0.882 99 V CB 1.682 33.613 31.823 0.181 0.000 1.002 99 V HN 0.373 nan 8.190 nan 0.000 0.424 100 F N 2.243 122.252 119.950 0.099 0.000 2.397 100 F HA 0.747 5.274 4.527 0.000 0.000 0.331 100 F C 1.131 177.014 175.800 0.138 0.000 1.090 100 F CA -0.064 58.008 58.000 0.120 0.000 1.065 100 F CB 1.526 40.602 39.000 0.126 0.000 1.184 100 F HN 0.587 nan 8.300 nan 0.000 0.499 101 G N 0.430 109.403 108.800 0.288 0.000 2.563 101 G HA2 0.396 4.356 3.960 -0.000 0.000 0.283 101 G HA3 0.396 4.356 3.960 -0.000 0.000 0.283 101 G C 0.973 176.080 174.900 0.345 0.000 1.309 101 G CA -0.289 44.950 45.100 0.233 0.000 1.022 101 G HN 0.879 nan 8.290 nan 0.000 0.501 102 G N -1.601 107.322 108.800 0.206 0.000 2.650 102 G HA2 0.453 4.413 3.960 -0.000 0.000 0.214 102 G HA3 0.453 4.413 3.960 -0.000 0.000 0.214 102 G C 0.963 175.839 174.900 -0.040 0.000 1.136 102 G CA 0.965 46.175 45.100 0.183 0.000 0.789 102 G HN 1.993 nan 8.290 nan 0.000 0.536 103 G N -1.168 107.477 108.800 -0.258 0.000 3.039 103 G HA2 0.048 4.008 3.960 -0.000 0.000 0.686 103 G HA3 0.048 4.008 3.960 -0.000 0.000 0.686 103 G C -0.412 174.283 174.900 -0.342 0.000 1.066 103 G CA -0.374 44.225 45.100 -0.835 0.000 0.774 103 G HN 0.504 nan 8.290 nan 0.000 0.591 104 T N 2.934 117.403 114.554 -0.142 0.000 2.738 104 T HA 0.427 4.777 4.350 -0.000 0.000 0.298 104 T C 0.701 175.413 174.700 0.021 0.000 0.962 104 T CA -0.288 61.811 62.100 -0.002 0.000 0.972 104 T CB 1.217 70.147 68.868 0.104 0.000 0.928 104 T HN 0.701 nan 8.240 nan 0.000 0.474 105 K N 3.587 123.980 120.400 -0.012 0.000 2.349 105 K HA 0.297 4.617 4.320 -0.000 0.000 0.288 105 K C -0.627 176.012 176.600 0.065 0.000 1.058 105 K CA -0.638 55.658 56.287 0.014 0.000 0.953 105 K CB 0.236 32.730 32.500 -0.011 0.000 0.997 105 K HN 0.335 nan 8.250 nan 0.000 0.477 106 L N 4.752 126.053 121.223 0.130 0.000 2.265 106 L HA 0.335 4.675 4.340 -0.000 0.000 0.289 106 L C -0.989 175.929 176.870 0.080 0.000 1.033 106 L CA 0.218 55.128 54.840 0.116 0.000 0.814 106 L CB 1.574 43.747 42.059 0.190 0.000 1.203 106 L HN 0.615 nan 8.230 nan 0.000 0.423 107 T N 4.561 119.139 114.554 0.040 0.000 2.795 107 T HA 0.571 4.921 4.350 -0.000 0.000 0.282 107 T C -0.437 174.274 174.700 0.019 0.000 0.980 107 T CA -0.419 61.697 62.100 0.027 0.000 1.012 107 T CB 1.337 70.213 68.868 0.015 0.000 0.936 107 T HN 0.330 nan 8.240 nan 0.000 0.457 108 V N 4.942 124.869 119.914 0.021 0.000 2.384 108 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 108 V C -0.327 175.770 176.094 0.006 0.000 1.020 108 V CA -0.781 61.525 62.300 0.010 0.000 0.850 108 V CB 1.262 33.094 31.823 0.016 0.000 0.987 108 V HN 0.744 nan 8.190 nan 0.000 0.436 109 L N 5.071 126.293 121.223 -0.001 0.000 2.337 109 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 109 L C -0.022 176.845 176.870 -0.004 0.000 1.018 109 L CA 0.139 54.978 54.840 -0.001 0.000 0.876 109 L CB 1.130 43.188 42.059 -0.002 0.000 1.236 109 L HN 0.608 nan 8.230 nan 0.000 0.436 110 E N 0.000 120.199 120.200 -0.002 0.000 2.725 110 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 110 E CA 0.000 56.401 56.400 0.002 0.000 0.976 110 E CB 0.000 29.702 29.700 0.003 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440