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 1p4i_1_L DATA FIRST_RESID 0 DATA SEQUENCE ADAVVTQEXS ALTTSPGETV TLTcRSSTXG AVTTXXXXSN YASWVQEKPD DATA SEQUENCE HLFTGLIGGX XXXXXXXTNN RAPGVPARFS GSLIGXXDKA ALTITGAQTE DATA SEQUENCE DEAIYFcALW YSXXXXXXXX XXXXXXXXXX XXXXXNHWVF GGGTKLTVL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.521 177.584 -0.105 0.000 1.274 0 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 0 A CB 0.000 19.021 19.000 0.035 0.000 0.831 1 D N 0.365 120.649 120.400 -0.194 0.000 4.559 1 D HA 0.323 4.963 4.640 -0.000 0.000 0.212 1 D C -0.001 176.183 176.300 -0.193 0.000 1.399 1 D CA 0.478 54.371 54.000 -0.179 0.000 0.822 1 D CB -0.984 39.733 40.800 -0.138 0.000 1.402 1 D HN 1.274 nan 8.370 nan 0.000 0.901 2 A N -0.058 122.557 122.820 -0.342 0.000 2.313 2 A HA 0.681 5.001 4.320 -0.000 0.000 0.261 2 A C 0.224 177.699 177.584 -0.182 0.000 1.090 2 A CA -0.378 51.487 52.037 -0.288 0.000 0.807 2 A CB 0.979 19.732 19.000 -0.412 0.000 1.055 2 A HN 0.268 nan 8.150 nan 0.000 0.492 3 V N 1.257 121.137 119.914 -0.057 0.000 2.435 3 V HA 0.391 4.511 4.120 -0.000 0.000 0.290 3 V C -0.209 175.929 176.094 0.072 0.000 1.030 3 V CA -0.586 61.722 62.300 0.013 0.000 0.881 3 V CB 1.332 33.170 31.823 0.025 0.000 0.983 3 V HN 0.570 nan 8.190 nan 0.000 0.445 4 V N 4.144 124.123 119.914 0.108 0.000 2.370 4 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 4 V C 0.366 176.534 176.094 0.123 0.000 1.029 4 V CA -0.133 62.249 62.300 0.137 0.000 0.870 4 V CB 1.629 33.548 31.823 0.160 0.000 0.984 4 V HN 1.017 nan 8.190 nan 0.000 0.451 5 T N 5.545 120.166 114.554 0.111 0.000 2.824 5 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 5 T C -0.488 174.283 174.700 0.119 0.000 0.995 5 T CA -0.637 61.527 62.100 0.108 0.000 1.009 5 T CB 1.688 70.609 68.868 0.089 0.000 0.955 5 T HN 0.673 nan 8.240 nan 0.000 0.452 6 Q N 1.055 120.931 119.800 0.125 0.000 2.451 6 Q HA 0.437 4.777 4.340 -0.000 0.000 0.281 6 Q C -0.583 175.483 176.000 0.108 0.000 1.099 6 Q CA -1.032 54.856 55.803 0.142 0.000 0.806 6 Q CB 2.229 31.068 28.738 0.169 0.000 1.419 6 Q HN 0.578 nan 8.270 nan 0.000 0.427 10 A N 0.846 123.678 122.820 0.019 0.000 2.469 10 A HA 0.887 5.207 4.320 -0.000 0.000 0.299 10 A C -2.053 175.537 177.584 0.010 0.000 1.098 10 A CA -0.327 51.718 52.037 0.013 0.000 0.737 10 A CB 1.556 20.561 19.000 0.009 0.000 1.312 10 A HN 0.281 nan 8.150 nan 0.000 0.414 11 L N 0.537 121.764 121.223 0.006 0.000 2.526 11 L HA 0.577 4.917 4.340 -0.000 0.000 0.263 11 L C -0.324 176.541 176.870 -0.007 0.000 0.943 11 L CA 0.240 55.076 54.840 -0.006 0.000 0.859 11 L CB 2.306 44.354 42.059 -0.020 0.000 1.313 11 L HN 0.772 nan 8.230 nan 0.000 0.406 12 T N 1.555 116.102 114.554 -0.011 0.000 2.824 12 T HA 0.774 5.124 4.350 -0.000 0.000 0.280 12 T C -0.224 174.463 174.700 -0.021 0.000 0.995 12 T CA -0.331 61.762 62.100 -0.011 0.000 1.009 12 T CB 1.723 70.586 68.868 -0.008 0.000 0.955 12 T HN 0.637 nan 8.240 nan 0.000 0.452 13 T N 0.964 115.505 114.554 -0.022 0.000 2.647 13 T HA 0.701 5.050 4.350 -0.000 0.000 0.295 13 T C -1.425 173.259 174.700 -0.027 0.000 1.126 13 T CA -0.532 61.549 62.100 -0.032 0.000 1.040 13 T CB 1.394 70.231 68.868 -0.050 0.000 1.472 13 T HN 0.540 nan 8.240 nan 0.000 0.500 14 S N 1.779 117.459 115.700 -0.034 0.000 2.549 14 S HA 0.637 5.106 4.470 -0.000 0.000 0.280 14 S C -2.971 171.607 174.600 -0.036 0.000 1.109 14 S CA -1.084 57.099 58.200 -0.029 0.000 0.905 14 S CB 1.771 64.955 63.200 -0.026 0.000 1.081 14 S HN 0.568 nan 8.310 nan 0.000 0.477 15 P HA 0.244 nan 4.420 nan 0.000 0.262 15 P C 0.970 178.245 177.300 -0.042 0.000 1.182 15 P CA 1.171 64.249 63.100 -0.036 0.000 0.761 15 P CB 0.101 31.785 31.700 -0.026 0.000 0.795 16 G N 1.339 110.106 108.800 -0.055 0.000 2.213 16 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.236 16 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.236 16 G C 0.256 175.120 174.900 -0.060 0.000 0.991 16 G CA -0.305 44.762 45.100 -0.055 0.000 0.629 16 G HN 0.484 nan 8.290 nan 0.000 0.517 17 E N 0.524 120.686 120.200 -0.063 0.000 2.322 17 E HA 0.631 4.981 4.350 -0.000 0.000 0.257 17 E C -0.113 176.435 176.600 -0.087 0.000 1.155 17 E CA 0.007 56.367 56.400 -0.065 0.000 0.936 17 E CB 0.891 30.557 29.700 -0.056 0.000 1.130 17 E HN 0.136 nan 8.360 nan 0.000 0.465 18 T N 0.471 114.975 114.554 -0.084 0.000 2.807 18 T HA 0.445 4.794 4.350 -0.000 0.000 0.279 18 T C -0.721 173.917 174.700 -0.102 0.000 0.993 18 T CA -0.521 61.518 62.100 -0.102 0.000 0.970 18 T CB 1.281 70.096 68.868 -0.088 0.000 0.950 18 T HN 0.184 nan 8.240 nan 0.000 0.441 19 V N 3.249 123.084 119.914 -0.131 0.000 2.823 19 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 19 V C -0.956 175.044 176.094 -0.157 0.000 1.072 19 V CA -0.285 61.937 62.300 -0.130 0.000 0.937 19 V CB 2.476 34.216 31.823 -0.138 0.000 1.013 19 V HN 0.932 nan 8.190 nan 0.000 0.430 20 T N 7.591 122.065 114.554 -0.134 0.000 2.847 20 T HA 0.536 4.886 4.350 -0.000 0.000 0.291 20 T C -0.671 173.948 174.700 -0.135 0.000 0.998 20 T CA -0.295 61.716 62.100 -0.147 0.000 0.967 20 T CB 0.892 69.701 68.868 -0.099 0.000 0.954 20 T HN 0.553 nan 8.240 nan 0.000 0.441 21 L N 3.939 125.034 121.223 -0.212 0.000 2.307 21 L HA 0.664 5.004 4.340 -0.000 0.000 0.282 21 L C 0.924 177.791 176.870 -0.004 0.000 1.051 21 L CA -0.788 53.974 54.840 -0.130 0.000 0.804 21 L CB 1.335 43.260 42.059 -0.225 0.000 1.197 21 L HN 0.707 nan 8.230 nan 0.000 0.431 22 T N -1.034 113.631 114.554 0.185 0.000 2.924 22 T HA 0.472 4.822 4.350 -0.000 0.000 0.291 22 T C -0.740 174.196 174.700 0.393 0.000 1.045 22 T CA -0.727 61.552 62.100 0.299 0.000 1.015 22 T CB 1.977 70.939 68.868 0.156 0.000 1.103 22 T HN 0.643 nan 8.240 nan 0.000 0.496 23 c N 2.520 121.323 118.600 0.339 0.000 2.383 23 c HA 0.662 5.232 4.570 -0.000 0.000 0.330 23 c C 0.034 174.196 174.090 0.120 0.000 1.168 23 c CA -0.601 55.832 56.329 0.173 0.000 1.374 23 c CB -0.302 42.200 42.510 -0.013 0.000 2.014 23 c HN 1.007 nan 8.230 nan 0.000 0.439 24 R N 2.769 123.333 120.500 0.108 0.000 2.486 24 R HA 0.591 4.931 4.340 -0.000 0.000 0.286 24 R C -0.280 176.079 176.300 0.099 0.000 0.999 24 R CA -0.069 56.087 56.100 0.094 0.000 0.993 24 R CB 1.830 32.182 30.300 0.085 0.000 1.084 24 R HN 0.726 nan 8.270 nan 0.000 0.487 25 S N -0.117 115.643 115.700 0.099 0.000 2.472 25 S HA 0.113 4.583 4.470 -0.000 0.000 0.303 25 S C 0.885 175.553 174.600 0.113 0.000 1.099 25 S CA -0.710 57.575 58.200 0.141 0.000 1.077 25 S CB 1.447 64.731 63.200 0.141 0.000 1.031 25 S HN 0.677 nan 8.310 nan 0.000 0.487 26 S N 2.548 118.314 115.700 0.109 0.000 2.561 26 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 26 S C 1.007 175.645 174.600 0.062 0.000 0.977 26 S CA 0.512 58.751 58.200 0.066 0.000 0.926 26 S CB -0.756 62.467 63.200 0.037 0.000 0.769 26 S HN 0.903 nan 8.310 nan 0.000 0.533 30 A N -1.186 121.651 122.820 0.029 0.000 2.577 30 A HA 0.439 4.759 4.320 -0.000 0.000 0.233 30 A C 0.415 178.007 177.584 0.013 0.000 1.076 30 A CA 0.422 52.474 52.037 0.024 0.000 0.767 30 A CB 0.102 19.112 19.000 0.017 0.000 1.017 30 A HN 1.499 nan 8.150 nan 0.000 0.511 31 V N 2.551 122.474 119.914 0.014 0.000 2.350 31 V HA 0.337 4.457 4.120 -0.000 0.000 0.276 31 V C 0.641 176.728 176.094 -0.012 0.000 1.028 31 V CA -0.214 62.083 62.300 -0.005 0.000 0.860 31 V CB 0.836 32.670 31.823 0.018 0.000 0.990 31 V HN 1.053 nan 8.190 nan 0.000 0.453 32 T N 3.150 117.681 114.554 -0.037 0.000 2.814 32 T HA 0.418 4.768 4.350 -0.000 0.000 0.284 32 T C 0.631 175.295 174.700 -0.061 0.000 0.998 32 T CA -0.446 61.630 62.100 -0.041 0.000 0.935 32 T CB 0.996 69.837 68.868 -0.045 0.000 1.167 32 T HN 0.774 nan 8.240 nan 0.000 0.545 39 N N 0.425 119.139 118.700 0.024 0.000 2.299 39 N HA 0.268 5.008 4.740 -0.000 0.000 0.187 39 N C -0.793 174.860 175.510 0.237 0.000 1.099 39 N CA -0.065 53.001 53.050 0.027 0.000 0.867 39 N CB -0.114 38.295 38.487 -0.129 0.000 0.974 39 N HN 0.352 nan 8.380 nan 0.000 0.477 40 Y N -0.095 120.238 120.300 0.055 0.000 3.396 40 Y HA -0.304 4.245 4.550 -0.000 0.000 0.214 40 Y C 0.582 176.605 175.900 0.204 0.000 1.203 40 Y CA -0.175 58.005 58.100 0.132 0.000 1.401 40 Y CB -2.443 36.105 38.460 0.147 0.000 1.409 40 Y HN 0.049 nan 8.280 nan 0.000 0.594 41 A N 0.426 123.352 122.820 0.177 0.000 2.592 41 A HA 0.302 4.622 4.320 -0.000 0.000 0.250 41 A C 0.641 178.248 177.584 0.038 0.000 1.017 41 A CA 1.107 53.181 52.037 0.062 0.000 0.794 41 A CB 0.059 19.073 19.000 0.023 0.000 0.917 41 A HN 0.370 nan 8.150 nan 0.000 0.515 42 S N 1.296 116.922 115.700 -0.124 0.000 2.542 42 S HA 0.679 5.149 4.470 -0.000 0.000 0.293 42 S C -1.176 173.295 174.600 -0.215 0.000 1.089 42 S CA -0.319 57.832 58.200 -0.082 0.000 0.961 42 S CB 0.955 64.068 63.200 -0.145 0.000 1.062 42 S HN 0.678 nan 8.310 nan 0.000 0.483 43 W N 1.776 123.145 121.300 0.115 0.000 2.656 43 W HA 0.647 5.307 4.660 -0.000 0.000 0.327 43 W C -0.599 176.018 176.519 0.163 0.000 1.041 43 W CA -0.790 56.657 57.345 0.170 0.000 1.229 43 W CB 1.424 30.977 29.460 0.155 0.000 1.397 43 W HN 0.535 nan 8.180 nan 0.000 0.479 44 V N 0.417 120.599 119.914 0.447 0.000 2.876 44 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 44 V C -0.726 175.527 176.094 0.265 0.000 1.085 44 V CA -1.218 61.278 62.300 0.326 0.000 0.945 44 V CB 1.641 33.673 31.823 0.348 0.000 1.017 44 V HN 0.643 nan 8.190 nan 0.000 0.428 45 Q N 2.089 121.909 119.800 0.034 0.000 2.256 45 Q HA 0.504 4.843 4.340 -0.000 0.000 0.257 45 Q C -0.762 175.015 176.000 -0.372 0.000 0.936 45 Q CA -0.439 55.181 55.803 -0.306 0.000 0.903 45 Q CB 1.978 30.446 28.738 -0.450 0.000 1.263 45 Q HN 0.978 nan 8.270 nan 0.000 0.440 46 E N 3.966 123.836 120.200 -0.551 0.000 2.101 46 E HA 0.215 4.565 4.350 -0.000 0.000 0.260 46 E C -0.951 175.360 176.600 -0.482 0.000 0.897 46 E CA -0.635 55.328 56.400 -0.729 0.000 0.744 46 E CB 0.757 29.912 29.700 -0.908 0.000 1.140 46 E HN 0.385 nan 8.360 nan 0.000 0.419 47 K N 3.714 123.901 120.400 -0.355 0.000 2.098 47 K HA 0.356 4.675 4.320 -0.000 0.000 0.257 47 K C -2.436 174.048 176.600 -0.195 0.000 0.999 47 K CA -2.148 54.002 56.287 -0.230 0.000 0.924 47 K CB 0.623 33.036 32.500 -0.146 0.000 1.028 47 K HN 0.400 nan 8.250 nan 0.000 0.466 48 P HA -0.099 nan 4.420 nan 0.000 0.263 48 P C -0.334 176.935 177.300 -0.052 0.000 1.175 48 P CA 1.020 64.060 63.100 -0.101 0.000 0.761 48 P CB 0.223 31.886 31.700 -0.061 0.000 0.794 49 D N 1.787 122.186 120.400 -0.003 0.000 3.092 49 D HA -0.158 4.482 4.640 -0.000 0.000 0.214 49 D C -0.717 175.700 176.300 0.195 0.000 1.081 49 D CA 0.241 54.310 54.000 0.115 0.000 0.874 49 D CB -2.488 38.347 40.800 0.057 0.000 1.085 49 D HN 0.581 nan 8.370 nan 0.000 0.441 50 H N -2.118 116.938 119.070 -0.023 0.000 2.527 50 H HA -0.182 4.374 4.556 -0.000 0.000 0.321 50 H C -0.315 175.052 175.328 0.065 0.000 1.092 50 H CA 1.069 57.129 56.048 0.020 0.000 1.118 50 H CB -1.126 28.689 29.762 0.088 0.000 1.536 50 H HN 0.283 nan 8.280 nan 0.000 0.407 51 L N 0.862 122.086 121.223 0.002 0.000 2.272 51 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 51 L C -0.411 176.417 176.870 -0.070 0.000 1.032 51 L CA -0.142 54.719 54.840 0.035 0.000 0.810 51 L CB 0.419 42.469 42.059 -0.016 0.000 1.205 51 L HN 0.158 nan 8.230 nan 0.000 0.422 52 F N 1.937 121.872 119.950 -0.024 0.000 2.492 52 F HA 0.685 5.212 4.527 -0.000 0.000 0.327 52 F C 0.330 176.108 175.800 -0.036 0.000 1.079 52 F CA -0.433 57.546 58.000 -0.035 0.000 0.967 52 F CB 2.307 41.281 39.000 -0.044 0.000 1.169 52 F HN 0.280 nan 8.300 nan 0.000 0.472 53 T N 1.298 115.935 114.554 0.139 0.000 2.921 53 T HA 0.518 4.868 4.350 -0.000 0.000 0.297 53 T C -0.121 174.621 174.700 0.070 0.000 1.013 53 T CA -0.912 61.224 62.100 0.060 0.000 0.990 53 T CB 1.616 70.470 68.868 -0.023 0.000 1.023 53 T HN 0.842 nan 8.240 nan 0.000 0.447 54 G N 1.675 110.510 108.800 0.058 0.000 2.380 54 G HA2 0.519 4.479 3.960 -0.000 0.000 0.262 54 G HA3 0.519 4.479 3.960 -0.000 0.000 0.262 54 G C 0.440 175.360 174.900 0.034 0.000 1.243 54 G CA -0.392 44.746 45.100 0.064 0.000 0.865 54 G HN 0.726 nan 8.290 nan 0.000 0.513 55 L N 2.036 123.297 121.223 0.063 0.000 2.541 55 L HA 0.410 4.749 4.340 -0.000 0.000 0.187 55 L C 0.329 177.247 176.870 0.081 0.000 1.098 55 L CA 0.322 55.167 54.840 0.008 0.000 0.846 55 L CB 0.076 42.110 42.059 -0.041 0.000 1.151 55 L HN 0.310 nan 8.230 nan 0.000 0.492 56 I N -0.501 120.179 120.570 0.184 0.000 2.769 56 I HA 0.578 4.748 4.170 -0.000 0.000 0.298 56 I C -0.423 175.829 176.117 0.224 0.000 1.128 56 I CA -0.340 61.091 61.300 0.217 0.000 1.031 56 I CB 1.690 39.882 38.000 0.320 0.000 1.235 56 I HN 0.013 nan 8.210 nan 0.000 0.423 57 G N 1.712 110.616 108.800 0.173 0.000 2.719 57 G HA2 0.663 4.623 3.960 -0.000 0.000 0.298 57 G HA3 0.663 4.623 3.960 -0.000 0.000 0.298 57 G C -0.331 174.671 174.900 0.169 0.000 1.411 57 G CA -0.113 45.078 45.100 0.151 0.000 0.991 57 G HN 1.119 nan 8.290 nan 0.000 0.509 68 N N 0.548 119.313 118.700 0.109 0.000 2.110 68 N HA 0.108 4.848 4.740 -0.000 0.000 0.230 68 N C -1.043 174.517 175.510 0.084 0.000 1.353 68 N CA -0.334 52.775 53.050 0.098 0.000 0.807 68 N CB 0.004 38.528 38.487 0.062 0.000 1.244 68 N HN 0.182 nan 8.380 nan 0.000 0.504 69 N N 1.724 120.479 118.700 0.091 0.000 2.408 69 N HA 0.068 4.808 4.740 -0.000 0.000 0.257 69 N C -0.490 175.074 175.510 0.089 0.000 1.064 69 N CA -0.132 52.965 53.050 0.078 0.000 0.952 69 N CB 1.813 40.344 38.487 0.074 0.000 1.093 69 N HN 0.243 nan 8.380 nan 0.000 0.490 70 R N 1.893 122.438 120.500 0.076 0.000 2.267 70 R HA 0.285 4.624 4.340 -0.000 0.000 0.319 70 R C -0.159 176.177 176.300 0.061 0.000 1.067 70 R CA -0.504 55.642 56.100 0.076 0.000 0.936 70 R CB 0.423 30.768 30.300 0.075 0.000 1.006 70 R HN 0.573 nan 8.270 nan 0.000 0.452 71 A N 7.217 130.071 122.820 0.057 0.000 2.565 71 A HA 0.136 4.456 4.320 -0.000 0.000 0.237 71 A C -1.892 175.715 177.584 0.038 0.000 1.053 71 A CA -0.910 51.153 52.037 0.044 0.000 0.755 71 A CB -0.249 18.772 19.000 0.036 0.000 0.980 71 A HN 0.631 nan 8.150 nan 0.000 0.506 72 P HA 0.158 nan 4.420 nan 0.000 0.266 72 P C 0.876 178.194 177.300 0.030 0.000 1.195 72 P CA 1.390 64.509 63.100 0.031 0.000 0.768 72 P CB 0.712 32.428 31.700 0.026 0.000 0.838 73 G N 1.037 109.858 108.800 0.034 0.000 2.176 73 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.253 73 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.253 73 G C -0.009 174.916 174.900 0.042 0.000 0.979 73 G CA -0.028 45.093 45.100 0.034 0.000 0.641 73 G HN 0.566 nan 8.290 nan 0.000 0.530 74 V N 2.060 122.003 119.914 0.048 0.000 2.607 74 V HA 0.474 4.594 4.120 -0.000 0.000 0.289 74 V C -1.044 175.127 176.094 0.129 0.000 1.053 74 V CA -1.316 61.023 62.300 0.063 0.000 0.996 74 V CB 1.345 33.188 31.823 0.033 0.000 0.995 74 V HN 0.146 nan 8.190 nan 0.000 0.476 75 P HA 0.082 nan 4.420 nan 0.000 0.269 75 P C 0.309 177.731 177.300 0.203 0.000 1.211 75 P CA 0.036 63.268 63.100 0.221 0.000 0.781 75 P CB 0.560 32.444 31.700 0.307 0.000 0.877 76 A N 2.706 125.583 122.820 0.095 0.000 2.208 76 A HA -0.094 4.225 4.320 -0.000 0.000 0.209 76 A C 1.926 179.508 177.584 -0.003 0.000 1.161 76 A CA 0.639 52.708 52.037 0.053 0.000 0.782 76 A CB -0.790 18.224 19.000 0.023 0.000 0.816 76 A HN 0.646 nan 8.150 nan 0.000 0.477 77 R N -1.274 119.179 120.500 -0.078 0.000 2.235 77 R HA 0.027 4.366 4.340 -0.000 0.000 0.213 77 R C -0.615 175.471 176.300 -0.357 0.000 1.059 77 R CA 0.454 56.401 56.100 -0.255 0.000 0.997 77 R CB -0.312 29.750 30.300 -0.395 0.000 0.884 77 R HN 0.303 nan 8.270 nan 0.000 0.462 78 F N 1.511 121.435 119.950 -0.043 0.000 2.399 78 F HA 0.380 4.907 4.527 -0.000 0.000 0.334 78 F C 0.252 176.012 175.800 -0.066 0.000 1.097 78 F CA -0.260 57.699 58.000 -0.068 0.000 1.076 78 F CB 1.895 40.876 39.000 -0.031 0.000 1.162 78 F HN 0.110 nan 8.300 nan 0.000 0.495 79 S N 0.834 116.581 115.700 0.078 0.000 2.558 79 S HA 0.784 5.253 4.470 -0.000 0.000 0.277 79 S C -0.955 173.614 174.600 -0.052 0.000 1.143 79 S CA -0.802 57.411 58.200 0.021 0.000 0.865 79 S CB 1.216 64.414 63.200 -0.002 0.000 1.102 79 S HN 1.012 nan 8.310 nan 0.000 0.454 80 G N 0.545 109.336 108.800 -0.015 0.000 2.473 80 G HA2 0.867 4.827 3.960 -0.000 0.000 0.321 80 G HA3 0.867 4.827 3.960 -0.000 0.000 0.321 80 G C -0.509 174.419 174.900 0.047 0.000 1.200 80 G CA -0.338 44.753 45.100 -0.015 0.000 0.963 80 G HN 1.933 nan 8.290 nan 0.000 0.483 81 S N -0.820 114.927 115.700 0.079 0.000 2.669 81 S HA 0.593 5.062 4.470 -0.000 0.000 0.266 81 S C -1.440 173.221 174.600 0.102 0.000 1.149 81 S CA -0.916 57.327 58.200 0.072 0.000 0.842 81 S CB 0.739 63.957 63.200 0.029 0.000 1.160 81 S HN 0.614 nan 8.310 nan 0.000 0.487 82 L N 0.866 122.131 121.223 0.071 0.000 2.317 82 L HA 0.674 5.013 4.340 -0.000 0.000 0.281 82 L C -0.925 175.976 176.870 0.051 0.000 1.024 82 L CA -0.741 54.143 54.840 0.072 0.000 0.810 82 L CB 1.411 43.500 42.059 0.049 0.000 1.240 82 L HN 0.633 nan 8.230 nan 0.000 0.427 83 I N 2.976 123.579 120.570 0.056 0.000 2.649 83 I HA 0.467 4.636 4.170 -0.000 0.000 0.275 83 I C 0.300 176.441 176.117 0.039 0.000 1.153 83 I CA -0.249 61.073 61.300 0.038 0.000 1.069 83 I CB 1.381 39.400 38.000 0.032 0.000 1.227 83 I HN 0.837 nan 8.210 nan 0.000 0.505 88 K N 0.145 120.584 120.400 0.066 0.000 2.409 88 K HA 0.909 5.229 4.320 -0.000 0.000 0.252 88 K C -0.804 175.871 176.600 0.124 0.000 1.036 88 K CA -1.024 55.320 56.287 0.094 0.000 0.871 88 K CB 2.232 34.798 32.500 0.110 0.000 1.374 88 K HN -0.050 nan 8.250 nan 0.000 0.459 89 A N 0.515 123.448 122.820 0.188 0.000 2.312 89 A HA 0.794 5.114 4.320 -0.000 0.000 0.328 89 A C -1.127 176.718 177.584 0.435 0.000 1.158 89 A CA -0.495 51.717 52.037 0.291 0.000 0.821 89 A CB 1.093 20.268 19.000 0.293 0.000 1.170 89 A HN 0.644 nan 8.150 nan 0.000 0.490 90 A N 1.271 124.294 122.820 0.339 0.000 2.422 90 A HA 0.652 4.972 4.320 -0.000 0.000 0.302 90 A C -1.306 176.141 177.584 -0.227 0.000 1.041 90 A CA -0.423 51.677 52.037 0.106 0.000 0.708 90 A CB 1.215 20.230 19.000 0.025 0.000 1.257 90 A HN 1.600 nan 8.150 nan 0.000 0.414 91 L N 1.975 122.758 121.223 -0.733 0.000 2.298 91 L HA 0.715 5.055 4.340 -0.000 0.000 0.284 91 L C -0.485 176.095 176.870 -0.484 0.000 1.013 91 L CA 0.395 54.681 54.840 -0.923 0.000 0.824 91 L CB 1.699 42.708 42.059 -1.749 0.000 1.221 91 L HN 0.591 nan 8.230 nan 0.000 0.418 92 T N 6.631 121.010 114.554 -0.291 0.000 2.779 92 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 92 T C -0.067 174.506 174.700 -0.212 0.000 0.987 92 T CA -0.100 61.870 62.100 -0.217 0.000 0.966 92 T CB 0.719 69.496 68.868 -0.150 0.000 0.933 92 T HN 0.422 nan 8.240 nan 0.000 0.442 93 I N 3.320 123.733 120.570 -0.263 0.000 2.307 93 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 93 I C 0.363 176.310 176.117 -0.283 0.000 1.021 93 I CA -0.491 60.581 61.300 -0.381 0.000 1.224 93 I CB 1.009 38.753 38.000 -0.427 0.000 1.376 93 I HN 0.478 nan 8.210 nan 0.000 0.470 94 T N 5.051 119.450 114.554 -0.259 0.000 2.811 94 T HA 0.447 4.797 4.350 -0.000 0.000 0.309 94 T C 0.597 175.192 174.700 -0.175 0.000 1.005 94 T CA -0.319 61.675 62.100 -0.178 0.000 0.955 94 T CB 0.728 69.518 68.868 -0.130 0.000 0.970 94 T HN 1.009 nan 8.240 nan 0.000 0.496 95 G N 2.836 111.545 108.800 -0.151 0.000 2.742 95 G HA2 0.106 4.066 3.960 -0.000 0.000 0.257 95 G HA3 0.106 4.066 3.960 -0.000 0.000 0.257 95 G C 0.195 175.004 174.900 -0.151 0.000 1.143 95 G CA -0.568 44.456 45.100 -0.126 0.000 1.064 95 G HN 1.091 nan 8.290 nan 0.000 0.529 96 A N 0.222 122.952 122.820 -0.150 0.000 2.536 96 A HA 0.534 4.854 4.320 -0.000 0.000 0.234 96 A C 0.707 178.233 177.584 -0.096 0.000 1.076 96 A CA 0.940 52.890 52.037 -0.145 0.000 0.769 96 A CB 0.307 19.241 19.000 -0.110 0.000 1.020 96 A HN 0.924 nan 8.150 nan 0.000 0.508 97 Q N -0.923 118.836 119.800 -0.068 0.000 2.421 97 Q HA 0.369 4.709 4.340 -0.000 0.000 0.280 97 Q C 0.974 176.976 176.000 0.003 0.000 1.085 97 Q CA -0.145 55.640 55.803 -0.030 0.000 0.807 97 Q CB 1.710 30.433 28.738 -0.024 0.000 1.405 97 Q HN 0.873 nan 8.270 nan 0.000 0.419 98 T N -1.550 113.007 114.554 0.005 0.000 2.665 98 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 98 T C 1.305 176.023 174.700 0.031 0.000 1.035 98 T CA 1.889 63.997 62.100 0.014 0.000 1.151 98 T CB -0.235 68.638 68.868 0.008 0.000 0.862 98 T HN 0.786 nan 8.240 nan 0.000 0.438 99 E N 1.673 121.896 120.200 0.039 0.000 2.526 99 E HA -0.109 4.240 4.350 -0.000 0.000 0.198 99 E C 0.291 176.945 176.600 0.091 0.000 1.091 99 E CA 0.649 57.079 56.400 0.051 0.000 0.880 99 E CB -0.329 29.400 29.700 0.048 0.000 0.873 99 E HN 0.453 nan 8.360 nan 0.000 0.527 100 D N 1.339 121.813 120.400 0.123 0.000 2.339 100 D HA -0.008 4.631 4.640 -0.000 0.000 0.217 100 D C 0.044 176.487 176.300 0.238 0.000 1.050 100 D CA 0.090 54.234 54.000 0.240 0.000 0.856 100 D CB 0.039 40.980 40.800 0.235 0.000 0.922 100 D HN 0.402 nan 8.370 nan 0.000 0.518 101 E N 0.914 121.186 120.200 0.119 0.000 2.328 101 E HA 0.339 4.688 4.350 -0.000 0.000 0.265 101 E C -0.517 176.099 176.600 0.027 0.000 1.057 101 E CA -0.243 56.209 56.400 0.088 0.000 0.916 101 E CB 0.332 30.054 29.700 0.036 0.000 0.993 101 E HN 0.116 nan 8.360 nan 0.000 0.446 102 A N 4.392 127.225 122.820 0.021 0.000 2.438 102 A HA 0.422 4.741 4.320 -0.000 0.000 0.301 102 A C -1.457 175.996 177.584 -0.219 0.000 1.101 102 A CA -0.826 51.094 52.037 -0.196 0.000 0.621 102 A CB 0.705 19.453 19.000 -0.419 0.000 1.350 102 A HN 0.549 nan 8.150 nan 0.000 0.496 103 I N 0.850 121.190 120.570 -0.383 0.000 2.354 103 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 103 I C -1.315 174.469 176.117 -0.555 0.000 0.989 103 I CA -0.338 60.742 61.300 -0.368 0.000 1.188 103 I CB 1.161 38.916 38.000 -0.408 0.000 1.342 103 I HN 0.574 nan 8.210 nan 0.000 0.457 104 Y N 5.530 125.647 120.300 -0.304 0.000 2.409 104 Y HA 0.562 5.112 4.550 -0.000 0.000 0.339 104 Y C -0.444 175.339 175.900 -0.196 0.000 1.033 104 Y CA -0.561 57.472 58.100 -0.111 0.000 1.094 104 Y CB 1.481 39.986 38.460 0.075 0.000 1.210 104 Y HN 0.287 nan 8.280 nan 0.000 0.456 105 F N 1.373 121.548 119.950 0.375 0.000 2.577 105 F HA 0.654 5.181 4.527 -0.000 0.000 0.318 105 F C -0.345 175.588 175.800 0.221 0.000 1.065 105 F CA -1.250 56.930 58.000 0.300 0.000 0.929 105 F CB 1.534 40.688 39.000 0.257 0.000 1.237 105 F HN 0.571 nan 8.300 nan 0.000 0.468 106 c N 0.843 119.559 118.600 0.194 0.000 2.561 106 c HA 0.994 5.563 4.570 -0.000 0.000 0.319 106 c C -0.426 173.614 174.090 -0.084 0.000 1.198 106 c CA -0.855 55.255 56.329 -0.365 0.000 1.665 106 c CB 0.523 42.407 42.510 -1.044 0.000 2.258 106 c HN 1.074 nan 8.230 nan 0.000 0.493 107 A N 2.704 125.378 122.820 -0.244 0.000 2.355 107 A HA 0.853 5.173 4.320 -0.000 0.000 0.317 107 A C -1.361 176.207 177.584 -0.028 0.000 1.094 107 A CA -0.422 51.412 52.037 -0.338 0.000 0.764 107 A CB 0.994 19.492 19.000 -0.837 0.000 1.230 107 A HN 0.920 nan 8.150 nan 0.000 0.448 108 L N 2.314 123.641 121.223 0.174 0.000 2.381 108 L HA 0.436 4.775 4.340 -0.000 0.000 0.274 108 L C -0.693 176.298 176.870 0.203 0.000 0.988 108 L CA -0.477 54.471 54.840 0.181 0.000 0.824 108 L CB 1.616 43.671 42.059 -0.007 0.000 1.263 108 L HN 0.830 nan 8.230 nan 0.000 0.410 109 W N 5.274 126.419 121.300 -0.259 0.000 2.358 109 W HA 0.260 4.920 4.660 -0.000 0.000 0.307 109 W C -1.118 174.979 176.519 -0.704 0.000 1.203 109 W CA -0.232 56.606 57.345 -0.846 0.000 1.279 109 W CB 0.778 29.423 29.460 -1.359 0.000 1.264 109 W HN 0.484 nan 8.180 nan 0.000 0.474 110 Y N 2.628 122.226 120.300 -1.169 0.000 2.707 110 Y HA 0.126 4.676 4.550 -0.000 0.000 0.409 110 Y C 1.603 176.726 175.900 -1.295 0.000 1.343 110 Y CA 0.207 57.706 58.100 -1.003 0.000 1.663 110 Y CB -0.206 37.684 38.460 -0.951 0.000 1.678 110 Y HN 0.391 nan 8.280 nan 0.000 0.687 136 H N -2.093 116.369 119.070 -1.012 0.000 2.985 136 H HA 0.478 5.034 4.556 -0.000 0.000 0.360 136 H C -1.519 173.507 175.328 -0.505 0.000 1.221 136 H CA -0.843 54.879 56.048 -0.543 0.000 1.121 136 H CB 0.591 30.217 29.762 -0.226 0.000 1.854 136 H HN 0.065 nan 8.280 nan 0.000 0.551 137 W N 0.755 122.087 121.300 0.054 0.000 2.449 137 W HA 0.535 5.195 4.660 -0.000 0.000 0.331 137 W C -0.622 175.886 176.519 -0.018 0.000 1.119 137 W CA -0.690 56.671 57.345 0.026 0.000 1.240 137 W CB 1.916 31.379 29.460 0.005 0.000 1.251 137 W HN 0.291 nan 8.180 nan 0.000 0.576 138 V N 4.151 124.212 119.914 0.244 0.000 2.567 138 V HA 0.290 4.410 4.120 -0.000 0.000 0.298 138 V C -0.483 175.632 176.094 0.035 0.000 1.047 138 V CA -1.126 61.273 62.300 0.165 0.000 0.880 138 V CB 0.618 32.557 31.823 0.193 0.000 1.009 138 V HN 0.328 nan 8.190 nan 0.000 0.429 139 F N 2.174 122.212 119.950 0.146 0.000 2.378 139 F HA 0.670 5.197 4.527 -0.000 0.000 0.319 139 F C 1.324 177.201 175.800 0.128 0.000 1.155 139 F CA 0.537 58.591 58.000 0.090 0.000 1.157 139 F CB 0.936 39.921 39.000 -0.024 0.000 1.252 139 F HN 0.560 nan 8.300 nan 0.000 0.550 140 G N -0.186 108.857 108.800 0.406 0.000 2.522 140 G HA2 0.408 4.367 3.960 -0.000 0.000 0.304 140 G HA3 0.408 4.367 3.960 -0.000 0.000 0.304 140 G C 0.874 176.024 174.900 0.415 0.000 1.210 140 G CA -0.370 44.923 45.100 0.322 0.000 0.960 140 G HN 0.880 nan 8.290 nan 0.000 0.497 141 G N -1.420 107.563 108.800 0.304 0.000 2.534 141 G HA2 0.442 4.402 3.960 -0.000 0.000 0.217 141 G HA3 0.442 4.402 3.960 -0.000 0.000 0.217 141 G C 1.010 176.111 174.900 0.334 0.000 1.128 141 G CA 1.028 46.309 45.100 0.301 0.000 0.784 141 G HN 2.006 nan 8.290 nan 0.000 0.542 142 G N -1.851 107.066 108.800 0.195 0.000 2.785 142 G HA2 0.110 4.070 3.960 -0.000 0.000 0.686 142 G HA3 0.110 4.070 3.960 -0.000 0.000 0.686 142 G C -0.546 174.243 174.900 -0.185 0.000 1.155 142 G CA -0.345 44.515 45.100 -0.399 0.000 0.760 142 G HN 0.552 nan 8.290 nan 0.000 0.624 143 T N 2.151 116.605 114.554 -0.168 0.000 2.786 143 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 143 T C 0.270 174.965 174.700 -0.008 0.000 0.992 143 T CA -0.525 61.566 62.100 -0.015 0.000 0.954 143 T CB 1.481 70.400 68.868 0.084 0.000 0.934 143 T HN 0.705 nan 8.240 nan 0.000 0.440 144 K N 3.617 124.008 120.400 -0.016 0.000 2.310 144 K HA 0.366 4.686 4.320 -0.000 0.000 0.290 144 K C -0.921 175.706 176.600 0.044 0.000 1.077 144 K CA -0.790 55.493 56.287 -0.006 0.000 0.922 144 K CB -0.138 32.349 32.500 -0.022 0.000 1.057 144 K HN 0.426 nan 8.250 nan 0.000 0.479 145 L N 4.491 125.779 121.223 0.107 0.000 2.265 145 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 145 L C -0.907 176.008 176.870 0.075 0.000 1.033 145 L CA 0.264 55.169 54.840 0.110 0.000 0.814 145 L CB 1.407 43.594 42.059 0.213 0.000 1.203 145 L HN 0.648 nan 8.230 nan 0.000 0.423 146 T N 4.620 119.194 114.554 0.035 0.000 2.758 146 T HA 0.487 4.836 4.350 -0.000 0.000 0.285 146 T C -0.480 174.228 174.700 0.014 0.000 0.981 146 T CA -0.375 61.738 62.100 0.021 0.000 0.965 146 T CB 1.327 70.200 68.868 0.008 0.000 0.927 146 T HN 0.303 nan 8.240 nan 0.000 0.448 147 V N 5.715 125.639 119.914 0.016 0.000 2.313 147 V HA 0.379 4.499 4.120 -0.000 0.000 0.278 147 V C 0.149 176.244 176.094 0.001 0.000 1.017 147 V CA -0.618 61.686 62.300 0.006 0.000 0.823 147 V CB 0.596 32.426 31.823 0.013 0.000 1.010 147 V HN 0.749 nan 8.190 nan 0.000 0.443 148 L N 0.000 121.220 121.223 -0.005 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 148 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502