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 3b64_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVIQTFVSTP LDHHKRENLA QVYRAVTRDV LGKPEDLVMM TFHDSTPMHF DATA SEQUENCE FGSTDPVACV RVEALGGYGP SEPEKVTSIV TAAITKECGI VADRIFVLYF DATA SEQUENCE SPLHCGWNGT NF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.249 177.300 -0.085 0.000 1.155 1 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 1 P CB 0.000 31.657 31.700 -0.072 0.000 0.726 2 V N 0.856 120.733 119.914 -0.062 0.000 2.588 2 V HA 0.586 4.691 4.120 -0.026 0.000 0.304 2 V C -0.510 175.513 176.094 -0.120 0.000 1.042 2 V CA -0.411 61.842 62.300 -0.079 0.000 0.877 2 V CB 1.723 33.520 31.823 -0.044 0.000 0.996 2 V HN 0.376 nan 8.190 nan 0.000 0.425 3 I N 4.047 124.491 120.570 -0.210 0.000 2.410 3 I HA 0.608 4.762 4.170 -0.026 0.000 0.286 3 I C 0.209 176.119 176.117 -0.344 0.000 1.009 3 I CA -0.349 60.746 61.300 -0.341 0.000 1.111 3 I CB 1.793 39.417 38.000 -0.626 0.000 1.262 3 I HN 0.750 nan 8.210 nan 0.000 0.443 4 Q N 3.802 123.462 119.800 -0.232 0.000 2.325 4 Q HA 0.600 4.925 4.340 -0.026 0.000 0.262 4 Q C -0.489 175.392 176.000 -0.198 0.000 0.968 4 Q CA -0.683 54.997 55.803 -0.205 0.000 0.877 4 Q CB 1.542 30.254 28.738 -0.043 0.000 1.253 4 Q HN 0.638 nan 8.270 nan 0.000 0.448 5 T N 3.057 117.439 114.554 -0.287 0.000 2.770 5 T HA 0.622 4.956 4.350 -0.026 0.000 0.297 5 T C -0.895 173.747 174.700 -0.096 0.000 0.997 5 T CA -0.094 61.955 62.100 -0.086 0.000 0.949 5 T CB -0.300 68.594 68.868 0.043 0.000 0.941 5 T HN 0.491 nan 8.240 nan 0.000 0.457 6 F N 3.464 123.497 119.950 0.139 0.000 2.411 6 F HA 0.583 5.093 4.527 -0.028 0.000 0.352 6 F C 0.429 176.286 175.800 0.096 0.000 1.123 6 F CA -0.924 57.155 58.000 0.132 0.000 1.044 6 F CB 1.265 40.291 39.000 0.043 0.000 1.135 6 F HN 0.309 nan 8.300 nan 0.000 0.461 7 V N -0.244 119.816 119.914 0.244 0.000 2.962 7 V HA 0.558 4.662 4.120 -0.026 0.000 0.313 7 V C 0.313 176.491 176.094 0.141 0.000 1.099 7 V CA -0.579 61.817 62.300 0.160 0.000 0.971 7 V CB 1.583 33.480 31.823 0.123 0.000 1.028 7 V HN 0.696 nan 8.190 nan 0.000 0.430 8 S N 0.450 116.208 115.700 0.097 0.000 2.528 8 S HA 0.084 4.539 4.470 -0.026 0.000 0.219 8 S C 0.859 175.499 174.600 0.067 0.000 0.985 8 S CA 0.485 58.734 58.200 0.082 0.000 0.914 8 S CB -0.663 62.573 63.200 0.060 0.000 0.776 8 S HN 1.371 nan 8.310 nan 0.000 0.526 9 T N 0.268 114.860 114.554 0.063 0.000 2.927 9 T HA 0.631 4.966 4.350 -0.026 0.000 0.281 9 T C -3.273 171.455 174.700 0.048 0.000 0.998 9 T CA -2.417 59.711 62.100 0.047 0.000 1.019 9 T CB 0.990 69.882 68.868 0.039 0.000 1.061 9 T HN -0.050 nan 8.240 nan 0.000 0.518 10 P HA 0.394 nan 4.420 nan 0.000 0.275 10 P C -0.632 176.679 177.300 0.017 0.000 1.227 10 P CA -0.540 62.577 63.100 0.029 0.000 0.781 10 P CB 0.494 32.207 31.700 0.022 0.000 0.906 11 L N 2.434 123.660 121.223 0.005 0.000 2.387 11 L HA 0.542 4.866 4.340 -0.026 0.000 0.266 11 L C 0.645 177.494 176.870 -0.035 0.000 1.059 11 L CA -0.468 54.352 54.840 -0.034 0.000 0.801 11 L CB 1.009 43.021 42.059 -0.078 0.000 1.223 11 L HN 0.462 nan 8.230 nan 0.000 0.456 12 D N -3.196 117.174 120.400 -0.049 0.000 2.636 12 D HA 0.126 4.750 4.640 -0.026 0.000 0.275 12 D C 0.545 176.823 176.300 -0.037 0.000 1.130 12 D CA -0.579 53.415 54.000 -0.009 0.000 1.031 12 D CB 0.461 41.277 40.800 0.027 0.000 1.451 12 D HN 0.469 nan 8.370 nan 0.000 0.505 13 H N -0.691 118.342 119.070 -0.062 0.000 2.352 13 H HA -0.215 4.326 4.556 -0.025 0.000 0.299 13 H C 1.369 176.652 175.328 -0.075 0.000 1.097 13 H CA 2.316 58.316 56.048 -0.080 0.000 1.311 13 H CB 0.051 29.790 29.762 -0.038 0.000 1.377 13 H HN 0.673 nan 8.280 nan 0.000 0.504 14 H N 0.870 119.898 119.070 -0.069 0.000 2.321 14 H HA -0.066 4.474 4.556 -0.027 0.000 0.300 14 H C 2.346 177.551 175.328 -0.205 0.000 1.087 14 H CA 2.148 58.124 56.048 -0.120 0.000 1.319 14 H CB 0.178 29.922 29.762 -0.030 0.000 1.379 14 H HN 0.272 nan 8.280 nan 0.000 0.501 15 K N 0.159 120.463 120.400 -0.160 0.000 2.057 15 K HA -0.105 4.199 4.320 -0.026 0.000 0.206 15 K C 2.427 178.781 176.600 -0.410 0.000 1.050 15 K CA 1.309 57.450 56.287 -0.243 0.000 0.935 15 K CB -0.077 32.353 32.500 -0.117 0.000 0.715 15 K HN 0.338 nan 8.250 nan 0.000 0.439 16 R N 0.970 121.145 120.500 -0.541 0.000 2.081 16 R HA -0.161 4.163 4.340 -0.026 0.000 0.235 16 R C 2.355 178.246 176.300 -0.683 0.000 1.131 16 R CA 1.490 57.034 56.100 -0.927 0.000 0.960 16 R CB -0.165 29.527 30.300 -1.014 0.000 0.856 16 R HN 0.188 nan 8.270 nan 0.000 0.436 17 E N 0.934 120.790 120.200 -0.573 0.000 2.072 17 E HA -0.134 4.200 4.350 -0.026 0.000 0.190 17 E C 1.513 177.905 176.600 -0.347 0.000 0.982 17 E CA 1.316 57.458 56.400 -0.430 0.000 0.803 17 E CB -0.087 29.331 29.700 -0.470 0.000 0.755 17 E HN 0.162 nan 8.360 nan 0.000 0.453 18 N N 0.088 118.541 118.700 -0.412 0.000 2.120 18 N HA -0.105 4.620 4.740 -0.026 0.000 0.188 18 N C 1.814 177.139 175.510 -0.309 0.000 1.024 18 N CA 1.096 53.937 53.050 -0.348 0.000 0.852 18 N CB -0.272 37.972 38.487 -0.405 0.000 1.003 18 N HN 0.238 nan 8.380 nan 0.000 0.424 19 L N 0.400 121.414 121.223 -0.348 0.000 2.093 19 L HA -0.066 4.259 4.340 -0.026 0.000 0.208 19 L C 2.333 178.893 176.870 -0.517 0.000 1.085 19 L CA 0.989 55.544 54.840 -0.476 0.000 0.755 19 L CB -0.473 41.397 42.059 -0.316 0.000 0.904 19 L HN 0.111 nan 8.230 nan 0.000 0.435 20 A N -0.662 122.058 122.820 -0.167 0.000 1.933 20 A HA -0.219 4.085 4.320 -0.026 0.000 0.218 20 A C 2.255 179.812 177.584 -0.045 0.000 1.175 20 A CA 1.307 53.359 52.037 0.025 0.000 0.628 20 A CB -0.334 18.710 19.000 0.073 0.000 0.814 20 A HN 0.376 nan 8.150 nan 0.000 0.444 21 Q N -0.305 119.428 119.800 -0.113 0.000 2.119 21 Q HA -0.085 4.239 4.340 -0.026 0.000 0.201 21 Q C 2.332 178.289 176.000 -0.072 0.000 0.972 21 Q CA 1.476 57.232 55.803 -0.078 0.000 0.847 21 Q CB -0.851 27.830 28.738 -0.095 0.000 0.903 21 Q HN 0.491 nan 8.270 nan 0.000 0.433 22 V N 0.317 120.142 119.914 -0.149 0.000 2.295 22 V HA -0.271 3.834 4.120 -0.026 0.000 0.246 22 V C 2.043 178.159 176.094 0.037 0.000 1.049 22 V CA 1.717 63.957 62.300 -0.100 0.000 1.024 22 V CB -0.819 30.890 31.823 -0.191 0.000 0.648 22 V HN 0.377 nan 8.190 nan 0.000 0.447 23 Y N -0.063 120.247 120.300 0.017 0.000 2.242 23 Y HA -0.201 4.332 4.550 -0.028 0.000 0.291 23 Y C 2.820 178.721 175.900 0.001 0.000 1.137 23 Y CA 0.957 59.063 58.100 0.010 0.000 1.181 23 Y CB -0.223 38.240 38.460 0.006 0.000 0.989 23 Y HN 0.136 nan 8.280 nan 0.000 0.527 24 R N 0.253 120.839 120.500 0.144 0.000 2.073 24 R HA -0.177 4.147 4.340 -0.026 0.000 0.234 24 R C 2.592 178.923 176.300 0.051 0.000 1.134 24 R CA 1.254 57.396 56.100 0.070 0.000 0.952 24 R CB -0.527 29.797 30.300 0.039 0.000 0.850 24 R HN 0.294 nan 8.270 nan 0.000 0.433 25 A N 0.445 123.292 122.820 0.045 0.000 1.930 25 A HA -0.093 4.211 4.320 -0.026 0.000 0.217 25 A C 2.329 179.941 177.584 0.047 0.000 1.175 25 A CA 1.197 53.254 52.037 0.033 0.000 0.627 25 A CB -0.458 18.554 19.000 0.020 0.000 0.815 25 A HN 0.129 nan 8.150 nan 0.000 0.443 26 V N -0.260 119.700 119.914 0.077 0.000 2.343 26 V HA -0.222 3.883 4.120 -0.026 0.000 0.247 26 V C 2.760 178.893 176.094 0.065 0.000 1.051 26 V CA 2.479 64.829 62.300 0.082 0.000 1.036 26 V CB -1.046 30.853 31.823 0.127 0.000 0.654 26 V HN 0.617 nan 8.190 nan 0.000 0.451 27 T N -0.542 114.048 114.554 0.059 0.000 2.708 27 T HA -0.231 4.104 4.350 -0.026 0.000 0.266 27 T C 2.044 176.751 174.700 0.011 0.000 1.037 27 T CA 1.869 63.985 62.100 0.028 0.000 1.146 27 T CB -0.216 68.657 68.868 0.009 0.000 0.865 27 T HN 0.410 nan 8.240 nan 0.000 0.435 28 R N 0.728 121.235 120.500 0.012 0.000 2.062 28 R HA -0.098 4.226 4.340 -0.026 0.000 0.231 28 R C 1.649 177.954 176.300 0.008 0.000 1.136 28 R CA 1.754 57.856 56.100 0.003 0.000 0.948 28 R CB -0.122 30.181 30.300 0.005 0.000 0.845 28 R HN 0.253 nan 8.270 nan 0.000 0.430 29 D N -0.630 119.781 120.400 0.017 0.000 2.271 29 D HA -0.022 4.603 4.640 -0.026 0.000 0.206 29 D C 1.737 178.049 176.300 0.019 0.000 0.967 29 D CA 0.716 54.726 54.000 0.016 0.000 0.867 29 D CB 0.507 41.318 40.800 0.017 0.000 0.960 29 D HN 0.126 nan 8.370 nan 0.000 0.509 30 V N 0.342 120.274 119.914 0.030 0.000 2.806 30 V HA 0.060 4.165 4.120 -0.026 0.000 0.239 30 V C 2.235 178.353 176.094 0.040 0.000 1.113 30 V CA 0.389 62.710 62.300 0.036 0.000 1.137 30 V CB 0.184 32.037 31.823 0.049 0.000 0.865 30 V HN 0.073 nan 8.190 nan 0.000 0.482 31 L N 0.827 122.077 121.223 0.045 0.000 2.492 31 L HA 0.311 4.636 4.340 -0.026 0.000 0.223 31 L C 1.690 178.558 176.870 -0.002 0.000 1.132 31 L CA 0.944 55.807 54.840 0.038 0.000 0.850 31 L CB -0.571 41.516 42.059 0.047 0.000 0.966 31 L HN 0.582 nan 8.230 nan 0.000 0.454 32 G N 0.906 109.703 108.800 -0.004 0.000 2.221 32 G HA2 -0.230 3.714 3.960 -0.026 0.000 0.265 32 G HA3 -0.230 3.714 3.960 -0.026 0.000 0.265 32 G C 0.067 174.946 174.900 -0.035 0.000 1.041 32 G CA 0.179 45.270 45.100 -0.017 0.000 0.807 32 G HN 0.203 nan 8.290 nan 0.000 0.502 33 K N -0.575 119.798 120.400 -0.044 0.000 2.350 33 K HA 0.562 4.866 4.320 -0.026 0.000 0.241 33 K C -2.755 173.806 176.600 -0.064 0.000 0.994 33 K CA -2.301 53.942 56.287 -0.073 0.000 0.839 33 K CB 1.601 34.035 32.500 -0.109 0.000 1.244 33 K HN -0.086 nan 8.250 nan 0.000 0.443 34 P HA 0.005 nan 4.420 nan 0.000 0.267 34 P C 0.698 177.957 177.300 -0.068 0.000 1.209 34 P CA 0.129 63.191 63.100 -0.064 0.000 0.763 34 P CB 0.486 32.141 31.700 -0.075 0.000 0.816 35 E N 2.648 122.825 120.200 -0.038 0.000 2.204 35 E HA -0.221 4.113 4.350 -0.026 0.000 0.195 35 E C 0.298 176.877 176.600 -0.035 0.000 0.990 35 E CA 1.363 57.748 56.400 -0.025 0.000 0.821 35 E CB -0.536 29.162 29.700 -0.003 0.000 0.750 35 E HN 0.388 nan 8.360 nan 0.000 0.477 36 D N 0.701 121.074 120.400 -0.045 0.000 2.371 36 D HA 0.035 4.660 4.640 -0.026 0.000 0.221 36 D C 1.356 177.584 176.300 -0.120 0.000 0.986 36 D CA 0.431 54.400 54.000 -0.052 0.000 0.899 36 D CB 0.191 40.975 40.800 -0.026 0.000 0.902 36 D HN 0.257 nan 8.370 nan 0.000 0.530 37 L N 0.545 121.664 121.223 -0.172 0.000 2.818 37 L HA 0.164 4.488 4.340 -0.026 0.000 0.243 37 L C 0.318 177.069 176.870 -0.199 0.000 1.185 37 L CA -0.196 54.478 54.840 -0.277 0.000 0.988 37 L CB 1.267 43.101 42.059 -0.374 0.000 1.292 37 L HN -0.215 nan 8.230 nan 0.000 0.519 38 V N 1.557 121.400 119.914 -0.119 0.000 2.385 38 V HA 0.262 4.367 4.120 -0.026 0.000 0.269 38 V C 0.058 176.111 176.094 -0.070 0.000 1.043 38 V CA -0.220 62.028 62.300 -0.088 0.000 0.906 38 V CB 1.476 33.270 31.823 -0.049 0.000 0.995 38 V HN 0.242 nan 8.190 nan 0.000 0.467 39 M N 8.226 127.778 119.600 -0.080 0.000 2.144 39 M HA 0.541 5.005 4.480 -0.026 0.000 0.356 39 M C -0.835 175.408 176.300 -0.096 0.000 1.217 39 M CA -0.092 55.172 55.300 -0.060 0.000 1.087 39 M CB 0.981 33.557 32.600 -0.041 0.000 1.609 39 M HN 0.657 nan 8.290 nan 0.000 0.467 40 M N 4.144 123.683 119.600 -0.101 0.000 2.311 40 M HA 0.452 4.917 4.480 -0.026 0.000 0.325 40 M C -0.415 175.676 176.300 -0.349 0.000 1.061 40 M CA -0.692 54.461 55.300 -0.245 0.000 0.957 40 M CB 2.271 34.788 32.600 -0.139 0.000 1.646 40 M HN 0.674 nan 8.290 nan 0.000 0.434 41 T N -0.487 113.750 114.554 -0.528 0.000 2.887 41 T HA 0.797 5.132 4.350 -0.026 0.000 0.288 41 T C -0.945 173.167 174.700 -0.981 0.000 1.021 41 T CA -0.646 61.126 62.100 -0.548 0.000 1.000 41 T CB 1.203 69.911 68.868 -0.267 0.000 1.034 41 T HN 0.349 nan 8.240 nan 0.000 0.467 42 F N 0.897 120.494 119.950 -0.588 0.000 2.529 42 F HA 0.486 4.997 4.527 -0.028 0.000 0.320 42 F C -0.114 175.217 175.800 -0.781 0.000 1.118 42 F CA -0.882 56.819 58.000 -0.499 0.000 0.915 42 F CB 2.003 40.864 39.000 -0.232 0.000 1.161 42 F HN 0.735 nan 8.300 nan 0.000 0.445 43 H N 0.740 119.753 119.070 -0.095 0.000 2.716 43 H HA 0.270 4.810 4.556 -0.027 0.000 0.260 43 H C -0.948 174.399 175.328 0.031 0.000 1.280 43 H CA -1.086 54.896 56.048 -0.110 0.000 1.506 43 H CB 0.457 29.976 29.762 -0.405 0.000 1.514 43 H HN 0.482 nan 8.280 nan 0.000 0.502 44 D N 0.247 120.719 120.400 0.120 0.000 2.388 44 D HA 0.186 4.811 4.640 -0.026 0.000 0.254 44 D C 0.351 176.721 176.300 0.116 0.000 1.111 44 D CA -0.924 53.143 54.000 0.112 0.000 0.993 44 D CB 0.907 41.747 40.800 0.067 0.000 1.118 44 D HN 0.242 nan 8.370 nan 0.000 0.502 45 S N -1.185 114.572 115.700 0.096 0.000 3.521 45 S HA -0.147 4.307 4.470 -0.026 0.000 0.362 45 S C -0.129 174.534 174.600 0.105 0.000 1.044 45 S CA 0.850 59.101 58.200 0.085 0.000 1.091 45 S CB -2.042 61.198 63.200 0.066 0.000 0.908 45 S HN 0.678 nan 8.310 nan 0.000 0.473 46 T N 3.452 118.087 114.554 0.136 0.000 2.794 46 T HA 0.362 4.697 4.350 -0.026 0.000 0.296 46 T C -2.154 172.610 174.700 0.107 0.000 0.949 46 T CA -0.956 61.235 62.100 0.152 0.000 1.101 46 T CB 0.757 69.764 68.868 0.233 0.000 0.905 46 T HN 0.009 nan 8.240 nan 0.000 0.516 47 P HA 0.262 nan 4.420 nan 0.000 0.266 47 P C -0.559 176.787 177.300 0.075 0.000 1.215 47 P CA 0.173 63.318 63.100 0.075 0.000 0.763 47 P CB 0.355 32.095 31.700 0.067 0.000 0.806 48 M N 2.057 121.707 119.600 0.083 0.000 2.631 48 M HA 0.462 4.927 4.480 -0.026 0.000 0.288 48 M C -0.662 175.727 176.300 0.150 0.000 1.260 48 M CA -0.677 54.677 55.300 0.090 0.000 0.842 48 M CB 2.696 35.328 32.600 0.054 0.000 1.743 48 M HN 0.369 nan 8.290 nan 0.000 0.461 49 H N 0.933 120.042 119.070 0.065 0.000 2.947 49 H HA 0.623 5.166 4.556 -0.023 0.000 0.354 49 H C -2.327 173.113 175.328 0.186 0.000 1.085 49 H CA -0.434 55.671 56.048 0.095 0.000 1.253 49 H CB 2.016 31.812 29.762 0.055 0.000 1.757 49 H HN 0.607 nan 8.280 nan 0.000 0.523 50 F N 4.973 124.942 119.950 0.031 0.000 2.669 50 F HA 0.246 4.752 4.527 -0.034 0.000 0.315 50 F C -0.913 174.951 175.800 0.107 0.000 1.109 50 F CA -0.823 57.203 58.000 0.045 0.000 1.028 50 F CB 0.507 39.474 39.000 -0.055 0.000 1.287 50 F HN 0.638 nan 8.300 nan 0.000 0.452 51 F N 4.763 124.295 119.950 -0.696 0.000 3.093 51 F HA -0.061 4.474 4.527 0.013 0.000 0.287 51 F C 1.219 176.869 175.800 -0.251 0.000 0.882 51 F CA 2.047 59.693 58.000 -0.589 0.000 1.063 51 F CB -0.795 37.743 39.000 -0.770 0.000 1.097 51 F HN 1.435 nan 8.300 nan 0.000 0.604 52 G N -0.032 108.740 108.800 -0.046 0.000 2.159 52 G HA2 -0.055 3.890 3.960 -0.026 0.000 0.256 52 G HA3 -0.055 3.890 3.960 -0.026 0.000 0.256 52 G C 0.239 175.050 174.900 -0.147 0.000 0.977 52 G CA 0.678 45.779 45.100 0.002 0.000 0.652 52 G HN 1.819 nan 8.290 nan 0.000 0.531 53 S N -2.246 113.267 115.700 -0.312 0.000 2.625 53 S HA 0.724 5.179 4.470 -0.026 0.000 0.271 53 S C 0.503 174.864 174.600 -0.397 0.000 1.161 53 S CA 0.754 58.750 58.200 -0.340 0.000 0.820 53 S CB 1.433 64.562 63.200 -0.118 0.000 1.137 53 S HN 1.348 nan 8.310 nan 0.000 0.470 54 T N -1.808 112.598 114.554 -0.247 0.000 3.163 54 T HA 0.288 4.623 4.350 -0.026 0.000 0.252 54 T C -0.195 174.485 174.700 -0.033 0.000 1.056 54 T CA -0.207 61.825 62.100 -0.114 0.000 0.947 54 T CB -0.608 68.233 68.868 -0.046 0.000 1.016 54 T HN 0.508 nan 8.240 nan 0.000 0.554 55 D N 3.232 123.613 120.400 -0.032 0.000 2.362 55 D HA 0.232 4.856 4.640 -0.026 0.000 0.238 55 D C -2.406 173.904 176.300 0.017 0.000 1.212 55 D CA -1.615 52.383 54.000 -0.004 0.000 0.902 55 D CB 0.270 41.067 40.800 -0.005 0.000 1.180 55 D HN 0.114 nan 8.370 nan 0.000 0.445 56 P HA -0.044 nan 4.420 nan 0.000 0.259 56 P C -0.676 176.639 177.300 0.025 0.000 1.163 56 P CA 0.446 63.560 63.100 0.023 0.000 0.760 56 P CB 0.452 32.164 31.700 0.019 0.000 0.762 57 V N 2.679 122.605 119.914 0.019 0.000 3.120 57 V HA 0.828 4.933 4.120 -0.026 0.000 0.303 57 V C -1.734 174.349 176.094 -0.019 0.000 1.238 57 V CA -0.682 61.605 62.300 -0.020 0.000 1.008 57 V CB 2.329 34.138 31.823 -0.024 0.000 1.064 57 V HN 0.581 nan 8.190 nan 0.000 0.434 58 A N 3.406 126.186 122.820 -0.066 0.000 2.486 58 A HA 0.846 5.151 4.320 -0.026 0.000 0.300 58 A C -1.157 176.413 177.584 -0.024 0.000 1.048 58 A CA -0.157 51.885 52.037 0.007 0.000 0.696 58 A CB 1.694 20.726 19.000 0.052 0.000 1.278 58 A HN 1.718 nan 8.150 nan 0.000 0.405 59 C N 2.652 122.002 119.300 0.083 0.000 2.381 59 C HA 0.705 5.150 4.460 -0.026 0.000 0.328 59 C C -0.894 174.216 174.990 0.200 0.000 1.190 59 C CA -0.225 58.862 59.018 0.115 0.000 1.369 59 C CB -0.159 27.618 27.740 0.062 0.000 2.029 59 C HN 0.740 nan 8.230 nan 0.000 0.448 60 V N 7.504 127.487 119.914 0.115 0.000 2.398 60 V HA 0.575 4.680 4.120 -0.026 0.000 0.286 60 V C -0.015 176.067 176.094 -0.020 0.000 1.026 60 V CA -0.436 61.891 62.300 0.046 0.000 0.868 60 V CB 1.501 33.313 31.823 -0.018 0.000 0.982 60 V HN 0.818 nan 8.190 nan 0.000 0.443 61 R N 3.431 123.937 120.500 0.011 0.000 2.387 61 R HA 0.733 5.058 4.340 -0.026 0.000 0.314 61 R C -1.326 174.928 176.300 -0.077 0.000 0.958 61 R CA -0.618 55.502 56.100 0.032 0.000 0.846 61 R CB 2.099 32.503 30.300 0.174 0.000 1.147 61 R HN 0.510 nan 8.270 nan 0.000 0.447 62 V N 2.844 122.674 119.914 -0.140 0.000 2.417 62 V HA 0.321 4.426 4.120 -0.026 0.000 0.291 62 V C -0.238 175.943 176.094 0.144 0.000 1.024 62 V CA -0.751 61.477 62.300 -0.120 0.000 0.861 62 V CB 1.763 33.388 31.823 -0.331 0.000 0.985 62 V HN 0.759 nan 8.190 nan 0.000 0.436 63 E N 2.896 123.183 120.200 0.146 0.000 2.224 63 E HA 0.797 5.132 4.350 -0.026 0.000 0.265 63 E C -0.731 175.929 176.600 0.101 0.000 0.878 63 E CA -0.618 55.894 56.400 0.186 0.000 0.759 63 E CB 2.322 32.081 29.700 0.099 0.000 1.164 63 E HN 0.853 nan 8.360 nan 0.000 0.414 64 A N 3.013 125.857 122.820 0.040 0.000 2.429 64 A HA 0.385 4.689 4.320 -0.026 0.000 0.289 64 A C -1.189 176.268 177.584 -0.212 0.000 1.043 64 A CA -0.751 51.192 52.037 -0.156 0.000 0.722 64 A CB 0.799 19.594 19.000 -0.342 0.000 1.243 64 A HN 0.567 nan 8.150 nan 0.000 0.415 65 L N 2.781 123.902 121.223 -0.170 0.000 2.540 65 L HA 0.454 4.779 4.340 -0.026 0.000 0.276 65 L C 1.331 178.083 176.870 -0.197 0.000 1.212 65 L CA 2.485 57.237 54.840 -0.148 0.000 0.893 65 L CB 0.509 42.492 42.059 -0.127 0.000 1.138 65 L HN 1.878 nan 8.230 nan 0.000 0.491 66 G N 2.147 110.848 108.800 -0.165 0.000 2.195 66 G HA2 -0.006 3.939 3.960 -0.026 0.000 0.246 66 G HA3 -0.006 3.939 3.960 -0.026 0.000 0.246 66 G C 1.138 175.900 174.900 -0.230 0.000 0.984 66 G CA 0.335 45.335 45.100 -0.166 0.000 0.633 66 G HN 1.960 nan 8.290 nan 0.000 0.525 67 G N -0.968 107.611 108.800 -0.369 0.000 2.539 67 G HA2 0.095 4.039 3.960 -0.026 0.000 0.256 67 G HA3 0.095 4.039 3.960 -0.026 0.000 0.256 67 G C -0.243 174.158 174.900 -0.832 0.000 1.233 67 G CA 0.388 45.171 45.100 -0.529 0.000 0.936 67 G HN 1.546 nan 8.290 nan 0.000 0.571 68 Y N 0.022 120.296 120.300 -0.043 0.000 2.492 68 Y HA 0.587 5.123 4.550 -0.023 0.000 0.346 68 Y C 1.030 176.891 175.900 -0.065 0.000 0.997 68 Y CA -0.188 57.878 58.100 -0.058 0.000 1.025 68 Y CB 1.679 40.081 38.460 -0.096 0.000 1.263 68 Y HN 1.021 nan 8.280 nan 0.000 0.454 69 G N 1.840 110.684 108.800 0.073 0.000 2.636 69 G HA2 0.258 4.202 3.960 -0.026 0.000 0.246 69 G HA3 0.258 4.202 3.960 -0.026 0.000 0.246 69 G C -1.882 173.027 174.900 0.015 0.000 1.216 69 G CA -1.045 44.071 45.100 0.026 0.000 0.854 69 G HN 0.450 nan 8.290 nan 0.000 0.572 70 P HA -0.135 nan 4.420 nan 0.000 0.216 70 P C 1.979 179.252 177.300 -0.045 0.000 1.153 70 P CA 2.112 65.196 63.100 -0.027 0.000 0.858 70 P CB 0.185 31.871 31.700 -0.024 0.000 0.789 71 S N -2.183 113.496 115.700 -0.035 0.000 2.556 71 S HA 0.125 4.580 4.470 -0.026 0.000 0.216 71 S C 1.591 176.159 174.600 -0.054 0.000 0.970 71 S CA -0.137 58.036 58.200 -0.045 0.000 0.912 71 S CB -0.602 62.581 63.200 -0.028 0.000 0.790 71 S HN 0.140 nan 8.310 nan 0.000 0.504 72 E N 2.227 122.401 120.200 -0.043 0.000 2.046 72 E HA -0.008 4.327 4.350 -0.026 0.000 0.190 72 E C -0.857 175.667 176.600 -0.126 0.000 0.982 72 E CA 1.015 57.398 56.400 -0.027 0.000 0.800 72 E CB -0.942 28.795 29.700 0.062 0.000 0.756 72 E HN 0.476 nan 8.360 nan 0.000 0.449 73 P HA -0.201 nan 4.420 nan 0.000 0.217 73 P C 1.134 178.225 177.300 -0.349 0.000 1.150 73 P CA 1.231 63.937 63.100 -0.655 0.000 0.832 73 P CB 0.030 31.123 31.700 -1.012 0.000 0.787 74 E N 0.456 120.527 120.200 -0.216 0.000 2.077 74 E HA -0.228 4.107 4.350 -0.026 0.000 0.193 74 E C 1.683 178.252 176.600 -0.052 0.000 0.989 74 E CA 1.313 57.645 56.400 -0.114 0.000 0.800 74 E CB -0.166 29.483 29.700 -0.086 0.000 0.746 74 E HN 0.143 nan 8.360 nan 0.000 0.452 75 K N 0.018 120.393 120.400 -0.041 0.000 2.025 75 K HA -0.086 4.218 4.320 -0.026 0.000 0.207 75 K C 2.197 178.815 176.600 0.031 0.000 1.049 75 K CA 1.314 57.600 56.287 -0.001 0.000 0.933 75 K CB 0.005 32.507 32.500 0.003 0.000 0.714 75 K HN 0.021 nan 8.250 nan 0.000 0.438 76 V N 1.215 121.156 119.914 0.046 0.000 2.343 76 V HA -0.256 3.849 4.120 -0.026 0.000 0.247 76 V C 2.134 178.310 176.094 0.137 0.000 1.051 76 V CA 2.080 64.450 62.300 0.117 0.000 1.036 76 V CB -0.626 31.318 31.823 0.201 0.000 0.654 76 V HN 0.400 nan 8.190 nan 0.000 0.451 77 T N -0.754 113.885 114.554 0.142 0.000 2.746 77 T HA -0.199 4.136 4.350 -0.026 0.000 0.267 77 T C 2.165 176.914 174.700 0.082 0.000 1.039 77 T CA 1.889 64.069 62.100 0.133 0.000 1.142 77 T CB -0.270 68.662 68.868 0.106 0.000 0.866 77 T HN 0.531 nan 8.240 nan 0.000 0.444 78 S N 0.526 116.259 115.700 0.055 0.000 2.356 78 S HA -0.040 4.414 4.470 -0.026 0.000 0.223 78 S C 2.039 176.671 174.600 0.052 0.000 1.032 78 S CA 0.954 59.180 58.200 0.044 0.000 1.005 78 S CB -0.439 62.777 63.200 0.027 0.000 0.867 78 S HN 0.470 nan 8.310 nan 0.000 0.449 79 I N 0.889 121.495 120.570 0.060 0.000 2.202 79 I HA -0.100 4.054 4.170 -0.026 0.000 0.242 79 I C 2.320 178.487 176.117 0.084 0.000 1.091 79 I CA 0.902 62.240 61.300 0.064 0.000 1.368 79 I CB -0.358 37.683 38.000 0.069 0.000 1.058 79 I HN 0.192 nan 8.210 nan 0.000 0.410 80 V N 0.416 120.400 119.914 0.117 0.000 2.358 80 V HA -0.258 3.846 4.120 -0.026 0.000 0.246 80 V C 2.499 178.661 176.094 0.114 0.000 1.047 80 V CA 2.369 64.764 62.300 0.159 0.000 1.035 80 V CB -0.870 31.053 31.823 0.167 0.000 0.658 80 V HN 0.464 nan 8.190 nan 0.000 0.452 81 T N 0.504 115.111 114.554 0.089 0.000 2.708 81 T HA -0.172 4.162 4.350 -0.026 0.000 0.266 81 T C 2.070 176.803 174.700 0.056 0.000 1.037 81 T CA 1.680 63.824 62.100 0.073 0.000 1.146 81 T CB -0.437 68.473 68.868 0.069 0.000 0.865 81 T HN 0.567 nan 8.240 nan 0.000 0.435 82 A N 1.352 124.200 122.820 0.047 0.000 1.933 82 A HA 0.163 4.468 4.320 -0.026 0.000 0.218 82 A C 2.620 180.218 177.584 0.023 0.000 1.175 82 A CA 1.817 53.873 52.037 0.031 0.000 0.628 82 A CB -1.029 17.986 19.000 0.025 0.000 0.814 82 A HN 0.510 nan 8.150 nan 0.000 0.444 83 A N -0.156 122.679 122.820 0.025 0.000 1.898 83 A HA -0.012 4.293 4.320 -0.026 0.000 0.216 83 A C 2.027 179.612 177.584 0.001 0.000 1.181 83 A CA 1.455 53.490 52.037 -0.004 0.000 0.620 83 A CB -0.424 18.560 19.000 -0.027 0.000 0.819 83 A HN 0.409 nan 8.150 nan 0.000 0.442 84 I N 0.111 120.703 120.570 0.038 0.000 2.252 84 I HA -0.168 3.987 4.170 -0.026 0.000 0.245 84 I C 2.471 178.607 176.117 0.030 0.000 1.102 84 I CA 1.927 63.255 61.300 0.047 0.000 1.385 84 I CB -1.764 36.284 38.000 0.080 0.000 1.064 84 I HN 0.255 nan 8.210 nan 0.000 0.414 85 T N 0.810 115.381 114.554 0.029 0.000 2.708 85 T HA -0.225 4.109 4.350 -0.026 0.000 0.266 85 T C 1.976 176.684 174.700 0.013 0.000 1.037 85 T CA 1.571 63.684 62.100 0.021 0.000 1.146 85 T CB -0.159 68.721 68.868 0.020 0.000 0.865 85 T HN 0.303 nan 8.240 nan 0.000 0.435 86 K N 0.697 121.102 120.400 0.008 0.000 2.032 86 K HA -0.156 4.148 4.320 -0.026 0.000 0.209 86 K C 2.179 178.780 176.600 0.003 0.000 1.048 86 K CA 1.364 57.653 56.287 0.003 0.000 0.927 86 K CB 0.052 32.548 32.500 -0.006 0.000 0.712 86 K HN 0.178 nan 8.250 nan 0.000 0.441 87 E N -0.228 119.967 120.200 -0.008 0.000 2.122 87 E HA -0.074 4.260 4.350 -0.026 0.000 0.190 87 E C 1.961 178.565 176.600 0.006 0.000 0.977 87 E CA 0.891 57.283 56.400 -0.013 0.000 0.820 87 E CB 0.038 29.702 29.700 -0.061 0.000 0.770 87 E HN 0.400 nan 8.360 nan 0.000 0.462 88 C N -0.785 118.522 119.300 0.011 0.000 3.230 88 C HA 0.399 4.843 4.460 -0.026 0.000 0.300 88 C C 1.629 176.630 174.990 0.018 0.000 1.292 88 C CA 0.169 59.197 59.018 0.018 0.000 1.707 88 C CB 0.046 27.803 27.740 0.030 0.000 2.181 88 C HN 0.593 nan 8.230 nan 0.000 0.655 89 G N 1.593 110.402 108.800 0.016 0.000 2.148 89 G HA2 -0.259 3.686 3.960 -0.026 0.000 0.254 89 G HA3 -0.259 3.686 3.960 -0.026 0.000 0.254 89 G C -0.034 174.874 174.900 0.014 0.000 0.981 89 G CA 0.061 45.169 45.100 0.013 0.000 0.670 89 G HN 0.577 nan 8.290 nan 0.000 0.528 90 I N 1.512 122.093 120.570 0.018 0.000 2.416 90 I HA 0.351 4.505 4.170 -0.026 0.000 0.288 90 I C 1.412 177.538 176.117 0.016 0.000 1.051 90 I CA -0.756 60.554 61.300 0.018 0.000 1.375 90 I CB 1.210 39.225 38.000 0.024 0.000 1.407 90 I HN 0.180 nan 8.210 nan 0.000 0.516 91 V N 3.800 123.721 119.914 0.011 0.000 2.924 91 V HA 0.301 4.405 4.120 -0.026 0.000 0.305 91 V C 1.289 177.393 176.094 0.017 0.000 1.073 91 V CA -0.025 62.279 62.300 0.008 0.000 1.098 91 V CB 1.051 32.870 31.823 -0.007 0.000 1.000 91 V HN 0.926 nan 8.190 nan 0.000 0.484 92 A N 2.450 125.283 122.820 0.021 0.000 1.978 92 A HA -0.167 4.138 4.320 -0.026 0.000 0.220 92 A C 1.604 179.222 177.584 0.056 0.000 1.170 92 A CA 1.797 53.857 52.037 0.039 0.000 0.636 92 A CB -0.896 18.126 19.000 0.037 0.000 0.810 92 A HN 1.194 nan 8.150 nan 0.000 0.448 93 D N -1.249 119.173 120.400 0.036 0.000 2.336 93 D HA -0.020 4.604 4.640 -0.026 0.000 0.229 93 D C 0.980 177.354 176.300 0.123 0.000 1.061 93 D CA 0.221 54.254 54.000 0.056 0.000 0.875 93 D CB -0.319 40.454 40.800 -0.045 0.000 0.904 93 D HN 0.457 nan 8.370 nan 0.000 0.525 94 R N 0.076 120.627 120.500 0.083 0.000 2.700 94 R HA 0.414 4.739 4.340 -0.026 0.000 0.399 94 R C -0.349 175.887 176.300 -0.106 0.000 1.115 94 R CA -0.275 55.866 56.100 0.069 0.000 1.058 94 R CB 0.665 31.017 30.300 0.087 0.000 1.389 94 R HN 0.170 nan 8.270 nan 0.000 0.582 95 I N 0.763 121.307 120.570 -0.043 0.000 2.447 95 I HA 0.342 4.496 4.170 -0.026 0.000 0.287 95 I C -0.461 175.738 176.117 0.137 0.000 1.023 95 I CA -0.523 60.773 61.300 -0.006 0.000 1.083 95 I CB 1.778 39.810 38.000 0.053 0.000 1.245 95 I HN -0.046 nan 8.210 nan 0.000 0.434 96 F N 5.255 125.123 119.950 -0.137 0.000 2.422 96 F HA 0.618 5.128 4.527 -0.028 0.000 0.333 96 F C -0.163 175.595 175.800 -0.071 0.000 1.095 96 F CA -1.164 56.777 58.000 -0.100 0.000 1.038 96 F CB 2.258 41.169 39.000 -0.148 0.000 1.156 96 F HN 0.037 nan 8.300 nan 0.000 0.483 97 V N 5.023 124.976 119.914 0.066 0.000 2.443 97 V HA 0.340 4.444 4.120 -0.026 0.000 0.293 97 V C -0.604 175.352 176.094 -0.229 0.000 1.021 97 V CA -0.629 61.612 62.300 -0.098 0.000 0.848 97 V CB 1.519 33.288 31.823 -0.090 0.000 0.998 97 V HN 0.447 nan 8.190 nan 0.000 0.424 98 L N 5.150 126.185 121.223 -0.313 0.000 2.334 98 L HA 0.638 4.962 4.340 -0.026 0.000 0.276 98 L C -0.895 175.607 176.870 -0.613 0.000 1.014 98 L CA -0.315 54.315 54.840 -0.350 0.000 0.815 98 L CB 1.595 43.570 42.059 -0.139 0.000 1.268 98 L HN 0.500 nan 8.230 nan 0.000 0.428 99 Y N 2.395 122.357 120.300 -0.564 0.000 2.350 99 Y HA 0.667 5.200 4.550 -0.028 0.000 0.338 99 Y C -0.610 174.931 175.900 -0.598 0.000 0.961 99 Y CA -0.478 57.345 58.100 -0.462 0.000 1.100 99 Y CB 1.471 39.571 38.460 -0.600 0.000 1.179 99 Y HN 0.313 nan 8.280 nan 0.000 0.454 100 F N 0.275 120.360 119.950 0.224 0.000 2.640 100 F HA 0.674 5.186 4.527 -0.026 0.000 0.324 100 F C -0.144 175.786 175.800 0.216 0.000 1.077 100 F CA -1.102 57.006 58.000 0.179 0.000 0.965 100 F CB 2.216 41.262 39.000 0.077 0.000 1.351 100 F HN 0.237 nan 8.300 nan 0.000 0.487 101 S N 2.504 118.393 115.700 0.315 0.000 2.733 101 S HA 0.566 5.020 4.470 -0.026 0.000 0.294 101 S C -2.835 171.813 174.600 0.080 0.000 1.149 101 S CA -1.311 56.964 58.200 0.125 0.000 1.034 101 S CB 0.822 64.046 63.200 0.040 0.000 1.015 101 S HN 0.381 nan 8.310 nan 0.000 0.486 102 P HA 0.227 nan 4.420 nan 0.000 0.272 102 P C 0.843 178.113 177.300 -0.049 0.000 1.230 102 P CA -0.560 62.548 63.100 0.014 0.000 0.788 102 P CB 0.724 32.441 31.700 0.029 0.000 0.949 103 L N 0.153 121.314 121.223 -0.103 0.000 2.093 103 L HA -0.039 4.286 4.340 -0.026 0.000 0.208 103 L C 1.091 177.631 176.870 -0.549 0.000 1.085 103 L CA 1.241 55.879 54.840 -0.337 0.000 0.755 103 L CB -0.486 41.337 42.059 -0.394 0.000 0.904 103 L HN 0.463 nan 8.230 nan 0.000 0.435 104 H N -2.688 116.413 119.070 0.052 0.000 2.980 104 H HA 0.382 4.923 4.556 -0.026 0.000 0.367 104 H C -1.466 173.922 175.328 0.099 0.000 1.206 104 H CA -0.873 55.218 56.048 0.073 0.000 1.126 104 H CB 2.176 31.974 29.762 0.060 0.000 1.838 104 H HN -0.086 nan 8.280 nan 0.000 0.552 105 C N 1.527 121.002 119.300 0.291 0.000 2.642 105 C HA 0.667 5.111 4.460 -0.026 0.000 0.344 105 C C 0.132 175.306 174.990 0.306 0.000 1.110 105 C CA -0.176 59.016 59.018 0.291 0.000 1.298 105 C CB 0.369 28.297 27.740 0.314 0.000 1.827 105 C HN 0.981 nan 8.230 nan 0.000 0.467 106 G N 3.473 112.392 108.800 0.198 0.000 2.371 106 G HA2 0.657 4.601 3.960 -0.026 0.000 0.326 106 G HA3 0.657 4.601 3.960 -0.026 0.000 0.326 106 G C -1.676 173.326 174.900 0.171 0.000 1.127 106 G CA -0.225 44.931 45.100 0.094 0.000 0.885 106 G HN 0.956 nan 8.290 nan 0.000 0.477 107 W N 2.544 123.720 121.300 -0.207 0.000 3.274 107 W HA 0.471 5.116 4.660 -0.025 0.000 0.327 107 W C 0.034 176.450 176.519 -0.172 0.000 1.172 107 W CA -1.230 56.027 57.345 -0.146 0.000 1.217 107 W CB 1.144 30.523 29.460 -0.136 0.000 1.376 107 W HN 0.673 nan 8.180 nan 0.000 0.507 108 N N 3.231 121.547 118.700 -0.640 0.000 2.725 108 N HA -0.178 4.547 4.740 -0.026 0.000 0.249 108 N C 0.883 176.169 175.510 -0.374 0.000 1.103 108 N CA 3.058 55.694 53.050 -0.691 0.000 0.707 108 N CB -1.177 36.569 38.487 -1.235 0.000 1.043 108 N HN 1.765 nan 8.380 nan 0.000 0.553 109 G N -2.693 105.974 108.800 -0.222 0.000 2.179 109 G HA2 -0.258 3.686 3.960 -0.026 0.000 0.260 109 G HA3 -0.258 3.686 3.960 -0.026 0.000 0.260 109 G C 0.129 174.943 174.900 -0.144 0.000 0.977 109 G CA 1.274 46.284 45.100 -0.150 0.000 0.641 109 G HN 1.565 nan 8.290 nan 0.000 0.533 110 T N -2.069 112.375 114.554 -0.184 0.000 2.903 110 T HA 0.661 4.996 4.350 -0.026 0.000 0.299 110 T C -0.702 173.892 174.700 -0.176 0.000 1.093 110 T CA -0.816 61.188 62.100 -0.159 0.000 1.002 110 T CB 2.141 70.905 68.868 -0.173 0.000 1.127 110 T HN 0.097 nan 8.240 nan 0.000 0.488 111 N N 0.935 119.575 118.700 -0.100 0.000 2.498 111 N HA 0.491 5.215 4.740 -0.026 0.000 0.287 111 N C -0.324 175.178 175.510 -0.014 0.000 1.097 111 N CA -0.683 52.346 53.050 -0.035 0.000 0.973 111 N CB 0.382 38.894 38.487 0.041 0.000 1.153 111 N HN 0.552 nan 8.380 nan 0.000 0.472 112 F N 0.000 120.017 119.950 0.111 0.000 2.286 112 F HA 0.000 4.512 4.527 -0.025 0.000 0.279 112 F CA 0.000 58.058 58.000 0.097 0.000 1.383 112 F CB 0.000 39.053 39.000 0.089 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574