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 3izb_1_J DATA FIRST_RESID 9 DATA SEQUENCE VEEQEQQQQQ IIKIRITLTS TKVKQLENVS SNIVKNAEQH NLVKKGPVRL DATA SEQUENCE PTKVLKISTR KTPNGEGSKT WETYEMRIHK RYIDLEAPVQ IVKRITQITI DATA SEQUENCE EPGVDVEVVV ASN 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.097 176.094 0.006 0.000 1.182 9 V CA 0.000 62.303 62.300 0.005 0.000 1.235 9 V CB 0.000 nan 31.823 nan 0.000 1.184 10 E N 0.698 120.902 120.200 0.006 0.000 2.283 10 E HA 0.713 5.063 4.350 -0.000 0.000 0.258 10 E C -0.525 176.079 176.600 0.006 0.000 0.893 10 E CA 0.312 56.716 56.400 0.006 0.000 0.798 10 E CB 0.900 nan 29.700 nan 0.000 1.242 10 E HN 2.021 nan 8.360 nan 0.000 0.414 11 E N 1.220 121.425 120.200 0.008 0.000 1.993 11 E HA 0.560 4.910 4.350 -0.000 0.000 0.271 11 E C 0.504 177.109 176.600 0.008 0.000 1.008 11 E CA -0.124 56.281 56.400 0.008 0.000 0.814 11 E CB 0.172 nan 29.700 nan 0.000 1.098 11 E HN 1.226 nan 8.360 nan 0.000 0.407 12 Q N 0.380 120.184 119.800 0.007 0.000 2.330 12 Q HA 0.552 4.892 4.340 -0.000 0.000 0.279 12 Q C 0.421 176.425 176.000 0.006 0.000 1.024 12 Q CA 0.542 56.348 55.803 0.006 0.000 0.900 12 Q CB -0.061 nan 28.738 nan 0.000 1.221 12 Q HN 1.597 nan 8.270 nan 0.000 0.396 13 E N -1.400 118.804 120.200 0.006 0.000 0.000 13 E HA 0.893 5.243 4.350 -0.000 0.000 0.000 13 E C -0.224 176.379 176.600 0.006 0.000 0.000 13 E CA 0.384 56.788 56.400 0.007 0.000 0.000 13 E CB 0.362 nan 29.700 nan 0.000 0.000 13 E HN 2.126 nan 8.360 nan 0.000 0.000 14 Q N -3.274 nan 119.800 nan 0.000 0.000 14 Q HA 0.894 5.234 4.340 -0.000 0.000 0.000 14 Q C 0.184 nan 176.000 nan 0.000 0.000 14 Q CA 1.135 nan 55.803 nan 0.000 0.000 14 Q CB -0.657 nan 28.738 nan 0.000 0.000 14 Q HN 2.505 nan 8.270 nan 0.000 0.000 15 Q N -2.642 117.160 119.800 0.004 0.000 0.000 15 Q HA 0.799 5.139 4.340 -0.000 0.000 0.000 15 Q C 0.859 176.861 176.000 0.003 0.000 0.000 15 Q CA 2.270 58.075 55.803 0.003 0.000 0.000 15 Q CB -1.436 nan 28.738 nan 0.000 0.000 15 Q HN 2.883 nan 8.270 nan 0.000 0.000 16 Q N -2.111 117.690 119.800 0.003 0.000 2.477 16 Q HA 0.453 4.793 4.340 -0.000 0.000 0.279 16 Q C 0.918 176.919 176.000 0.002 0.000 1.144 16 Q CA 2.073 57.877 55.803 0.003 0.000 0.898 16 Q CB -3.551 nan 28.738 nan 0.000 1.244 16 Q HN 2.937 nan 8.270 nan 0.000 0.485 17 Q N -3.180 116.622 119.800 0.002 0.000 2.502 17 Q HA 0.503 4.843 4.340 -0.000 0.000 0.273 17 Q C 0.532 176.533 176.000 0.002 0.000 1.127 17 Q CA 2.208 58.012 55.803 0.002 0.000 0.952 17 Q CB -3.157 nan 28.738 nan 0.000 1.333 17 Q HN 3.254 nan 8.270 nan 0.000 0.494 18 Q N -4.349 115.453 119.800 0.003 0.000 3.120 18 Q HA 0.483 4.823 4.340 -0.000 0.000 0.056 18 Q C 0.736 176.738 176.000 0.003 0.000 1.648 18 Q CA 1.233 57.037 55.803 0.003 0.000 0.302 18 Q CB -2.627 nan 28.738 nan 0.000 0.588 18 Q HN 2.569 nan 8.270 nan 0.000 0.322 19 I N 1.915 122.487 120.570 0.004 0.000 2.471 19 I HA 0.769 4.939 4.170 -0.000 0.000 0.286 19 I C 0.954 177.073 176.117 0.004 0.000 1.079 19 I CA 0.219 61.521 61.300 0.004 0.000 1.398 19 I CB 0.596 nan 38.000 nan 0.000 1.403 19 I HN 0.973 nan 8.210 nan 0.000 0.530 20 I N 4.954 125.526 120.570 0.004 0.000 2.862 20 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 20 I C 0.612 176.731 176.117 0.004 0.000 1.339 20 I CA -0.020 61.282 61.300 0.004 0.000 1.002 20 I CB -0.026 37.976 38.000 0.003 0.000 1.618 20 I HN 0.801 nan 8.210 nan 0.000 0.593 21 K N 1.518 121.920 120.400 0.004 0.000 2.620 21 K HA 0.345 4.665 4.320 -0.000 0.000 0.208 21 K C 0.216 176.819 176.600 0.005 0.000 1.582 21 K CA -0.194 56.096 56.287 0.004 0.000 1.083 21 K CB 1.163 33.665 32.500 0.004 0.000 1.420 21 K HN 0.167 nan 8.250 nan 0.000 0.582 22 I N 2.407 122.981 120.570 0.006 0.000 2.452 22 I HA 0.098 4.268 4.170 -0.000 0.000 0.287 22 I C 0.515 176.636 176.117 0.007 0.000 1.079 22 I CA 0.563 61.867 61.300 0.007 0.000 1.387 22 I CB 0.441 38.446 38.000 0.008 0.000 1.404 22 I HN 0.079 nan 8.210 nan 0.000 0.522 23 R N 5.057 125.561 120.500 0.008 0.000 2.464 23 R HA 0.292 4.632 4.340 -0.000 0.000 0.282 23 R C -0.337 175.968 176.300 0.008 0.000 0.670 23 R CA -0.351 55.754 56.100 0.008 0.000 0.910 23 R CB 0.052 30.355 30.300 0.007 0.000 1.533 23 R HN 0.462 nan 8.270 nan 0.000 0.536 24 I N 2.425 123.000 120.570 0.009 0.000 2.836 24 I HA 0.046 4.216 4.170 -0.000 0.000 0.285 24 I C 0.413 176.536 176.117 0.011 0.000 1.174 24 I CA 0.963 62.269 61.300 0.009 0.000 1.405 24 I CB 1.107 39.112 38.000 0.008 0.000 1.385 24 I HN 0.096 nan 8.210 nan 0.000 0.594 25 T N 4.988 119.549 114.554 0.012 0.000 2.937 25 T HA 0.598 4.948 4.350 -0.000 0.000 0.297 25 T C -0.660 174.049 174.700 0.016 0.000 0.991 25 T CA -0.761 61.348 62.100 0.015 0.000 0.990 25 T CB 1.156 70.032 68.868 0.014 0.000 0.991 25 T HN 0.291 nan 8.240 nan 0.000 0.440 26 L N 3.680 124.915 121.223 0.020 0.000 2.316 26 L HA 0.605 4.945 4.340 -0.000 0.000 0.280 26 L C 0.101 176.989 176.870 0.031 0.000 1.006 26 L CA -0.816 54.035 54.840 0.019 0.000 0.836 26 L CB 1.817 43.885 42.059 0.016 0.000 1.221 26 L HN 0.930 nan 8.230 nan 0.000 0.418 27 T N -1.028 113.545 114.554 0.031 0.000 2.791 27 T HA 0.575 4.925 4.350 -0.000 0.000 0.288 27 T C -0.150 174.577 174.700 0.046 0.000 0.999 27 T CA -0.752 61.376 62.100 0.047 0.000 0.952 27 T CB 1.417 70.309 68.868 0.041 0.000 0.938 27 T HN 0.469 nan 8.240 nan 0.000 0.444 28 S N 1.720 117.461 115.700 0.069 0.000 2.596 28 S HA 0.673 5.143 4.470 -0.000 0.000 0.318 28 S C -0.184 174.459 174.600 0.072 0.000 1.097 28 S CA -0.854 57.368 58.200 0.037 0.000 1.080 28 S CB 0.985 64.179 63.200 -0.010 0.000 0.991 28 S HN 1.024 nan 8.310 nan 0.000 0.471 29 T N 0.382 114.961 114.554 0.043 0.000 2.847 29 T HA 0.658 5.008 4.350 -0.000 0.000 0.291 29 T C -0.804 173.893 174.700 -0.006 0.000 0.998 29 T CA -0.713 61.427 62.100 0.066 0.000 0.967 29 T CB 1.260 70.167 68.868 0.066 0.000 0.954 29 T HN 0.707 nan 8.240 nan 0.000 0.441 30 K N 2.308 122.682 120.400 -0.043 0.000 2.444 30 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 30 K C 0.675 177.021 176.600 -0.425 0.000 0.993 30 K CA -0.995 55.188 56.287 -0.172 0.000 0.847 30 K CB 2.351 34.745 32.500 -0.176 0.000 1.340 30 K HN 0.276 nan 8.250 nan 0.000 0.446 31 V N 0.854 120.524 119.914 -0.407 0.000 2.323 31 V HA -0.072 4.048 4.120 -0.000 0.000 0.244 31 V C 0.418 176.185 176.094 -0.544 0.000 1.041 31 V CA 1.282 63.298 62.300 -0.474 0.000 1.025 31 V CB -0.330 31.377 31.823 -0.193 0.000 0.656 31 V HN 0.574 nan 8.190 nan 0.000 0.451 32 K N 0.248 120.465 120.400 -0.304 0.000 2.206 32 K HA 0.358 4.678 4.320 -0.000 0.000 0.264 32 K C 0.649 177.196 176.600 -0.087 0.000 0.967 32 K CA -0.269 55.939 56.287 -0.131 0.000 0.844 32 K CB 1.991 34.452 32.500 -0.064 0.000 1.099 32 K HN 0.213 nan 8.250 nan 0.000 0.441 33 Q N 1.451 121.301 119.800 0.083 0.000 2.079 33 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 33 Q C 1.767 177.779 176.000 0.019 0.000 0.974 33 Q CA 1.405 57.292 55.803 0.139 0.000 0.840 33 Q CB -0.035 28.829 28.738 0.210 0.000 0.898 33 Q HN 0.576 nan 8.270 nan 0.000 0.430 34 L N 0.755 121.987 121.223 0.016 0.000 1.994 34 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 34 L C 2.236 179.084 176.870 -0.036 0.000 1.071 34 L CA 1.428 56.266 54.840 -0.002 0.000 0.745 34 L CB -0.504 41.556 42.059 0.002 0.000 0.892 34 L HN 0.256 nan 8.230 nan 0.000 0.431 35 E N -0.160 120.009 120.200 -0.052 0.000 2.110 35 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 35 E C 1.846 178.381 176.600 -0.109 0.000 0.988 35 E CA 1.209 57.566 56.400 -0.070 0.000 0.804 35 E CB -0.254 29.407 29.700 -0.065 0.000 0.745 35 E HN 0.384 nan 8.360 nan 0.000 0.458 36 N N 0.952 119.556 118.700 -0.161 0.000 2.142 36 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 36 N C 1.825 177.151 175.510 -0.307 0.000 1.023 36 N CA 0.805 53.695 53.050 -0.266 0.000 0.852 36 N CB -0.158 38.100 38.487 -0.381 0.000 0.998 36 N HN -0.036 nan 8.380 nan 0.000 0.424 37 V N 0.793 120.548 119.914 -0.265 0.000 2.287 37 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 37 V C 2.534 178.567 176.094 -0.102 0.000 1.053 37 V CA 2.185 64.382 62.300 -0.172 0.000 1.027 37 V CB -1.070 30.715 31.823 -0.062 0.000 0.646 37 V HN 0.589 nan 8.190 nan 0.000 0.447 38 S N 1.155 116.806 115.700 -0.081 0.000 2.370 38 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 38 S C 2.142 176.706 174.600 -0.060 0.000 1.033 38 S CA 1.944 60.110 58.200 -0.056 0.000 1.011 38 S CB -0.831 62.343 63.200 -0.043 0.000 0.852 38 S HN 0.757 nan 8.310 nan 0.000 0.457 39 S N 3.058 118.710 115.700 -0.079 0.000 2.368 39 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 39 S C 1.827 176.385 174.600 -0.070 0.000 1.030 39 S CA 1.211 59.367 58.200 -0.073 0.000 0.999 39 S CB -0.967 62.184 63.200 -0.082 0.000 0.844 39 S HN 0.517 nan 8.310 nan 0.000 0.459 40 N N 2.055 120.701 118.700 -0.090 0.000 2.104 40 N HA 0.056 4.796 4.740 -0.000 0.000 0.190 40 N C 1.692 177.178 175.510 -0.040 0.000 1.024 40 N CA 1.457 54.467 53.050 -0.067 0.000 0.853 40 N CB -0.658 37.772 38.487 -0.095 0.000 1.008 40 N HN 0.478 nan 8.380 nan 0.000 0.424 41 I N 0.275 120.822 120.570 -0.037 0.000 2.163 41 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 41 I C 1.967 178.059 176.117 -0.043 0.000 1.085 41 I CA 0.857 62.142 61.300 -0.025 0.000 1.347 41 I CB -0.220 37.771 38.000 -0.015 0.000 1.044 41 I HN -0.058 nan 8.210 nan 0.000 0.408 42 V N 0.986 120.871 119.914 -0.048 0.000 2.343 42 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 42 V C 2.394 178.445 176.094 -0.071 0.000 1.051 42 V CA 1.814 64.082 62.300 -0.053 0.000 1.036 42 V CB -0.792 31.005 31.823 -0.043 0.000 0.654 42 V HN 0.417 nan 8.190 nan 0.000 0.451 43 K N 0.421 120.782 120.400 -0.066 0.000 2.044 43 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 43 K C 1.998 178.522 176.600 -0.126 0.000 1.049 43 K CA 1.746 57.989 56.287 -0.074 0.000 0.927 43 K CB -0.494 31.977 32.500 -0.049 0.000 0.713 43 K HN 0.493 nan 8.250 nan 0.000 0.443 44 N N 1.261 119.870 118.700 -0.151 0.000 2.084 44 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 44 N C 1.928 177.064 175.510 -0.624 0.000 1.030 44 N CA 1.482 54.360 53.050 -0.286 0.000 0.849 44 N CB -0.497 37.910 38.487 -0.133 0.000 1.012 44 N HN 0.214 nan 8.380 nan 0.000 0.423 45 A N 1.810 124.419 122.820 -0.350 0.000 1.908 45 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 45 A C 2.126 179.581 177.584 -0.215 0.000 1.181 45 A CA 1.504 53.385 52.037 -0.260 0.000 0.627 45 A CB -0.583 18.365 19.000 -0.087 0.000 0.818 45 A HN 0.343 nan 8.150 nan 0.000 0.445 46 E N -0.391 119.714 120.200 -0.158 0.000 2.085 46 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 46 E C 2.300 178.861 176.600 -0.066 0.000 0.994 46 E CA 1.631 57.981 56.400 -0.084 0.000 0.801 46 E CB -0.274 29.386 29.700 -0.066 0.000 0.743 46 E HN 0.798 nan 8.360 nan 0.000 0.453 47 Q N -0.152 119.578 119.800 -0.117 0.000 2.061 47 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 47 Q C 2.154 178.205 176.000 0.086 0.000 0.984 47 Q CA 1.481 57.266 55.803 -0.029 0.000 0.846 47 Q CB -0.258 28.460 28.738 -0.034 0.000 0.902 47 Q HN 0.435 nan 8.270 nan 0.000 0.421 48 H N 0.758 119.831 119.070 0.004 0.000 2.319 48 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 48 H C 1.816 177.146 175.328 0.003 0.000 1.092 48 H CA 1.325 57.376 56.048 0.004 0.000 1.302 48 H CB -0.571 29.193 29.762 0.004 0.000 1.373 48 H HN 0.301 nan 8.280 nan 0.000 0.497 49 N N 0.948 119.714 118.700 0.110 0.000 2.104 49 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 49 N C 2.298 177.832 175.510 0.040 0.000 1.024 49 N CA 0.641 53.724 53.050 0.056 0.000 0.853 49 N CB -0.593 37.912 38.487 0.030 0.000 1.008 49 N HN 0.293 nan 8.380 nan 0.000 0.424 50 L N -0.124 121.120 121.223 0.035 0.000 2.012 50 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 50 L C 1.386 178.269 176.870 0.023 0.000 1.073 50 L CA 1.258 56.112 54.840 0.023 0.000 0.748 50 L CB 0.066 42.133 42.059 0.015 0.000 0.891 50 L HN 0.017 nan 8.230 nan 0.000 0.431 51 V N -4.270 115.662 119.914 0.030 0.000 4.316 51 V HA 0.034 4.154 4.120 -0.000 0.000 0.159 51 V C -0.276 175.835 176.094 0.029 0.000 1.431 51 V CA -0.354 61.960 62.300 0.024 0.000 0.931 51 V CB 0.401 32.234 31.823 0.017 0.000 1.008 51 V HN 0.078 nan 8.190 nan 0.000 0.601 52 K N 1.190 121.613 120.400 0.037 0.000 2.422 52 K HA 0.580 4.900 4.320 -0.000 0.000 0.251 52 K C -1.180 175.462 176.600 0.070 0.000 0.933 52 K CA -0.694 55.617 56.287 0.040 0.000 0.798 52 K CB 2.723 35.239 32.500 0.027 0.000 1.238 52 K HN 0.132 nan 8.250 nan 0.000 0.428 53 K N 1.336 121.782 120.400 0.075 0.000 2.258 53 K HA 0.254 4.574 4.320 -0.000 0.000 0.284 53 K C 0.246 176.935 176.600 0.149 0.000 1.051 53 K CA -0.477 55.903 56.287 0.154 0.000 0.923 53 K CB 1.412 33.911 32.500 -0.001 0.000 1.046 53 K HN 0.731 nan 8.250 nan 0.000 0.474 54 G N 3.376 112.313 108.800 0.229 0.000 2.488 54 G HA2 0.436 4.396 3.960 -0.000 0.000 0.318 54 G HA3 0.436 4.396 3.960 -0.000 0.000 0.318 54 G C -2.485 172.525 174.900 0.182 0.000 1.188 54 G CA -1.202 43.983 45.100 0.141 0.000 0.944 54 G HN 0.321 nan 8.290 nan 0.000 0.495 55 P HA 0.338 nan 4.420 nan 0.000 0.282 55 P C 0.195 177.557 177.300 0.103 0.000 1.259 55 P CA -0.457 62.705 63.100 0.104 0.000 0.826 55 P CB 1.571 33.307 31.700 0.060 0.000 1.064 56 V N 1.337 121.313 119.914 0.103 0.000 3.573 56 V HA 0.203 4.323 4.120 -0.000 0.000 0.292 56 V C 1.261 177.395 176.094 0.066 0.000 1.053 56 V CA -0.693 61.659 62.300 0.087 0.000 1.057 56 V CB -0.580 31.301 31.823 0.097 0.000 1.218 56 V HN 0.450 nan 8.190 nan 0.000 0.449 57 R N 0.919 121.463 120.500 0.074 0.000 2.538 57 R HA 0.272 4.612 4.340 -0.000 0.000 0.282 57 R C -0.502 175.843 176.300 0.074 0.000 1.009 57 R CA 0.111 56.270 56.100 0.098 0.000 1.063 57 R CB -0.076 30.309 30.300 0.142 0.000 0.945 57 R HN 0.561 nan 8.270 nan 0.000 0.414 58 L N 6.075 127.336 121.223 0.062 0.000 2.343 58 L HA 0.550 4.890 4.340 -0.000 0.000 0.278 58 L C -2.584 174.265 176.870 -0.035 0.000 0.996 58 L CA -1.984 52.863 54.840 0.012 0.000 0.831 58 L CB 2.434 44.500 42.059 0.011 0.000 1.232 58 L HN 0.452 nan 8.230 nan 0.000 0.413 59 P HA 0.386 nan 4.420 nan 0.000 0.293 59 P C -1.548 175.608 177.300 -0.240 0.000 1.427 59 P CA -0.385 62.507 63.100 -0.347 0.000 1.031 59 P CB 1.744 33.036 31.700 -0.681 0.000 1.035 60 T N 0.372 114.826 114.554 -0.166 0.000 2.809 60 T HA 0.609 4.959 4.350 -0.000 0.000 0.284 60 T C -0.502 174.138 174.700 -0.100 0.000 0.992 60 T CA -0.870 61.164 62.100 -0.111 0.000 0.957 60 T CB 0.772 69.604 68.868 -0.061 0.000 0.942 60 T HN 0.306 nan 8.240 nan 0.000 0.439 61 K N 0.544 120.885 120.400 -0.098 0.000 1.814 61 K HA -0.061 4.259 4.320 -0.000 0.000 0.820 61 K C -1.219 175.340 176.600 -0.068 0.000 2.437 61 K CA -0.138 56.106 56.287 -0.072 0.000 1.524 61 K CB -0.807 31.665 32.500 -0.047 0.000 2.773 61 K HN 0.572 nan 8.250 nan 0.000 0.164 62 V N 1.365 121.247 119.914 -0.053 0.000 2.841 62 V HA 0.529 4.649 4.120 -0.000 0.000 0.310 62 V C -0.813 175.262 176.094 -0.031 0.000 1.090 62 V CA -0.905 61.361 62.300 -0.057 0.000 0.930 62 V CB 1.851 33.630 31.823 -0.074 0.000 1.014 62 V HN 0.469 nan 8.190 nan 0.000 0.425 63 L N 4.382 125.595 121.223 -0.016 0.000 2.343 63 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 63 L C -0.392 176.479 176.870 0.002 0.000 0.996 63 L CA -0.463 54.379 54.840 0.003 0.000 0.831 63 L CB 1.562 43.638 42.059 0.028 0.000 1.232 63 L HN 0.483 nan 8.230 nan 0.000 0.413 64 K N 4.696 125.094 120.400 -0.003 0.000 2.397 64 K HA 0.685 5.005 4.320 -0.000 0.000 0.253 64 K C -1.160 175.441 176.600 0.002 0.000 0.932 64 K CA -0.527 55.757 56.287 -0.006 0.000 0.795 64 K CB 2.886 35.376 32.500 -0.017 0.000 1.159 64 K HN 0.451 nan 8.250 nan 0.000 0.424 65 I N 2.416 122.990 120.570 0.007 0.000 2.382 65 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 65 I C -0.392 175.726 176.117 0.003 0.000 1.007 65 I CA -0.529 60.775 61.300 0.007 0.000 1.142 65 I CB 1.759 39.767 38.000 0.013 0.000 1.289 65 I HN 0.544 nan 8.210 nan 0.000 0.453 66 S N 3.204 118.900 115.700 -0.006 0.000 2.566 66 S HA 0.623 5.093 4.470 -0.000 0.000 0.324 66 S C -0.216 174.380 174.600 -0.006 0.000 1.081 66 S CA -0.605 57.587 58.200 -0.012 0.000 1.105 66 S CB 1.125 64.304 63.200 -0.034 0.000 0.981 66 S HN 0.622 nan 8.310 nan 0.000 0.464 67 T N 0.948 115.507 114.554 0.008 0.000 2.792 67 T HA 0.595 4.945 4.350 -0.000 0.000 0.280 67 T C -0.490 174.232 174.700 0.037 0.000 0.990 67 T CA -1.053 61.059 62.100 0.020 0.000 0.960 67 T CB 0.851 69.733 68.868 0.023 0.000 0.939 67 T HN 0.700 nan 8.240 nan 0.000 0.439 68 R N 2.983 123.511 120.500 0.046 0.000 2.272 68 R HA 0.473 4.813 4.340 -0.000 0.000 0.323 68 R C -0.708 175.645 176.300 0.090 0.000 1.002 68 R CA -0.782 55.366 56.100 0.080 0.000 0.900 68 R CB 1.367 31.706 30.300 0.064 0.000 1.151 68 R HN 0.549 nan 8.270 nan 0.000 0.507 69 K N 2.108 122.571 120.400 0.106 0.000 2.502 69 K HA 0.150 4.470 4.320 -0.000 0.000 0.254 69 K C -0.188 176.459 176.600 0.078 0.000 0.947 69 K CA -0.578 55.757 56.287 0.080 0.000 0.834 69 K CB 2.389 34.924 32.500 0.059 0.000 1.112 69 K HN 0.576 nan 8.250 nan 0.000 0.427 70 T N 1.279 115.869 114.554 0.060 0.000 2.822 70 T HA 0.010 4.360 4.350 -0.000 0.000 0.288 70 T C -1.655 173.062 174.700 0.029 0.000 0.991 70 T CA -0.963 61.161 62.100 0.040 0.000 1.176 70 T CB 0.172 69.057 68.868 0.028 0.000 0.951 70 T HN 0.252 nan 8.240 nan 0.000 0.526 71 P HA -0.099 nan 4.420 nan 0.000 0.203 71 P C 0.386 177.696 177.300 0.016 0.000 1.087 71 P CA 1.232 64.343 63.100 0.018 0.000 0.952 71 P CB 0.096 31.802 31.700 0.009 0.000 0.758 72 N N -3.848 114.858 118.700 0.011 0.000 2.494 72 N HA 0.384 5.124 4.740 -0.000 0.000 0.270 72 N C 0.530 176.043 175.510 0.004 0.000 1.285 72 N CA -0.136 52.918 53.050 0.008 0.000 0.812 72 N CB 0.908 39.399 38.487 0.007 0.000 1.557 72 N HN 0.005 nan 8.380 nan 0.000 0.487 73 G N 0.582 109.382 108.800 0.000 0.000 2.707 73 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.192 73 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.192 73 G C -0.002 174.897 174.900 -0.002 0.000 1.471 73 G CA 0.656 45.755 45.100 -0.002 0.000 0.865 73 G HN 0.660 nan 8.290 nan 0.000 0.529 74 E N -0.607 119.591 120.200 -0.004 0.000 2.330 74 E HA 0.471 4.821 4.350 -0.000 0.000 0.256 74 E C 0.386 176.981 176.600 -0.010 0.000 1.146 74 E CA -0.536 55.861 56.400 -0.006 0.000 0.945 74 E CB 0.720 30.416 29.700 -0.006 0.000 1.182 74 E HN 0.366 nan 8.360 nan 0.000 0.480 75 G N 0.227 109.018 108.800 -0.015 0.000 2.442 75 G HA2 0.265 4.225 3.960 -0.000 0.000 0.249 75 G HA3 0.265 4.225 3.960 -0.000 0.000 0.249 75 G C -0.472 174.414 174.900 -0.023 0.000 1.263 75 G CA -0.299 44.789 45.100 -0.019 0.000 0.846 75 G HN 0.293 nan 8.290 nan 0.000 0.555 76 S N 0.722 116.409 115.700 -0.021 0.000 2.605 76 S HA 0.540 5.010 4.470 -0.000 0.000 0.308 76 S C 0.110 174.689 174.600 -0.035 0.000 1.113 76 S CA -0.892 57.293 58.200 -0.025 0.000 1.049 76 S CB 2.157 65.352 63.200 -0.009 0.000 1.001 76 S HN 0.758 nan 8.310 nan 0.000 0.480 77 K N 1.889 122.248 120.400 -0.069 0.000 2.554 77 K HA 0.206 4.526 4.320 -0.000 0.000 0.211 77 K C -0.539 175.970 176.600 -0.152 0.000 1.226 77 K CA 0.178 56.412 56.287 -0.089 0.000 1.025 77 K CB 0.760 33.202 32.500 -0.098 0.000 1.021 77 K HN 0.872 nan 8.250 nan 0.000 0.600 78 T N -3.381 111.062 114.554 -0.185 0.000 2.840 78 T HA 0.358 4.708 4.350 -0.000 0.000 0.317 78 T C -0.834 173.874 174.700 0.013 0.000 1.401 78 T CA -0.666 61.266 62.100 -0.281 0.000 1.028 78 T CB 0.416 68.684 68.868 -1.000 0.000 1.317 78 T HN 0.352 nan 8.240 nan 0.000 0.495 79 W N -0.179 121.059 121.300 -0.102 0.000 2.574 79 W HA -0.147 4.513 4.660 -0.000 0.000 0.335 79 W C -0.061 176.256 176.519 -0.337 0.000 1.313 79 W CA -0.829 56.405 57.345 -0.184 0.000 0.579 79 W CB -1.609 27.780 29.460 -0.119 0.000 2.410 79 W HN 0.787 nan 8.180 nan 0.000 1.100 80 E N 0.740 120.831 120.200 -0.182 0.000 2.392 80 E HA 0.341 4.691 4.350 -0.000 0.000 0.259 80 E C 0.760 176.933 176.600 -0.710 0.000 1.108 80 E CA 0.498 56.744 56.400 -0.257 0.000 0.916 80 E CB 0.667 30.387 29.700 0.034 0.000 0.989 80 E HN 0.033 nan 8.360 nan 0.000 0.432 81 T N -0.374 114.057 114.554 -0.205 0.000 2.840 81 T HA 0.371 4.720 4.350 -0.000 0.000 0.287 81 T C -1.084 173.701 174.700 0.142 0.000 0.991 81 T CA -0.847 61.179 62.100 -0.125 0.000 0.964 81 T CB 0.352 69.192 68.868 -0.047 0.000 0.954 81 T HN 0.190 nan 8.240 nan 0.000 0.438 82 Y N 1.428 121.739 120.300 0.018 0.000 2.377 82 Y HA 0.654 5.204 4.550 -0.000 0.000 0.339 82 Y C 0.364 176.270 175.900 0.010 0.000 1.011 82 Y CA -1.684 56.423 58.100 0.013 0.000 1.093 82 Y CB 1.835 40.295 38.460 0.001 0.000 1.201 82 Y HN 0.805 nan 8.280 nan 0.000 0.455 83 E N 3.110 123.374 120.200 0.107 0.000 2.415 83 E HA 0.276 4.625 4.350 -0.000 0.000 0.302 83 E C -1.616 174.991 176.600 0.012 0.000 0.907 83 E CA -0.598 55.837 56.400 0.057 0.000 0.798 83 E CB 2.044 31.784 29.700 0.068 0.000 1.315 83 E HN 0.404 nan 8.360 nan 0.000 0.396 84 M N 2.926 122.530 119.600 0.007 0.000 2.190 84 M HA 0.382 4.862 4.480 -0.000 0.000 0.312 84 M C -1.412 174.898 176.300 0.017 0.000 0.990 84 M CA -0.290 55.009 55.300 -0.003 0.000 0.927 84 M CB 1.229 33.825 32.600 -0.008 0.000 1.571 84 M HN 0.269 nan 8.290 nan 0.000 0.427 85 R N 5.484 125.994 120.500 0.017 0.000 2.288 85 R HA 0.600 4.940 4.340 -0.000 0.000 0.326 85 R C -1.013 175.300 176.300 0.020 0.000 0.959 85 R CA -0.495 55.629 56.100 0.039 0.000 0.834 85 R CB 1.066 31.392 30.300 0.043 0.000 1.157 85 R HN 0.710 nan 8.270 nan 0.000 0.470 86 I N 2.639 123.221 120.570 0.020 0.000 2.498 86 I HA 0.392 4.562 4.170 -0.000 0.000 0.301 86 I C 0.340 176.438 176.117 -0.032 0.000 0.984 86 I CA -0.436 60.830 61.300 -0.056 0.000 1.204 86 I CB 1.216 39.134 38.000 -0.137 0.000 1.362 86 I HN 0.465 nan 8.210 nan 0.000 0.471 87 H N 3.885 122.966 119.070 0.018 0.000 2.917 87 H HA 0.482 5.038 4.556 -0.000 0.000 0.299 87 H C -1.455 173.895 175.328 0.037 0.000 1.418 87 H CA -0.905 55.165 56.048 0.036 0.000 1.138 87 H CB 2.335 32.126 29.762 0.049 0.000 1.830 87 H HN 0.443 nan 8.280 nan 0.000 0.514 88 K N 1.588 122.145 120.400 0.262 0.000 2.498 88 K HA 0.513 4.833 4.320 -0.000 0.000 0.254 88 K C -0.738 176.054 176.600 0.319 0.000 0.933 88 K CA -0.755 55.647 56.287 0.193 0.000 0.806 88 K CB 2.861 35.483 32.500 0.204 0.000 1.301 88 K HN 0.301 nan 8.250 nan 0.000 0.432 89 R N 2.546 123.139 120.500 0.154 0.000 2.409 89 R HA 0.334 4.674 4.340 -0.000 0.000 0.313 89 R C -1.194 175.187 176.300 0.136 0.000 0.953 89 R CA -0.710 55.487 56.100 0.161 0.000 0.849 89 R CB 1.166 31.513 30.300 0.077 0.000 1.171 89 R HN 0.595 nan 8.270 nan 0.000 0.458 90 Y N 3.353 123.670 120.300 0.029 0.000 2.326 90 Y HA 0.445 4.995 4.550 -0.000 0.000 0.331 90 Y C 0.161 176.069 175.900 0.013 0.000 0.962 90 Y CA -0.835 57.277 58.100 0.021 0.000 1.167 90 Y CB 1.783 40.257 38.460 0.023 0.000 1.148 90 Y HN 0.357 nan 8.280 nan 0.000 0.463 91 I N 4.435 125.094 120.570 0.148 0.000 2.390 91 I HA 0.308 4.478 4.170 -0.000 0.000 0.283 91 I C -1.329 174.829 176.117 0.069 0.000 1.016 91 I CA -0.492 60.856 61.300 0.080 0.000 1.151 91 I CB 1.140 39.166 38.000 0.043 0.000 1.293 91 I HN 0.572 nan 8.210 nan 0.000 0.458 92 D N 7.050 127.485 120.400 0.059 0.000 2.492 92 D HA 0.561 5.200 4.640 -0.000 0.000 0.248 92 D C -0.465 175.854 176.300 0.031 0.000 1.101 92 D CA -0.342 53.686 54.000 0.047 0.000 0.840 92 D CB 2.105 42.930 40.800 0.041 0.000 1.209 92 D HN 0.264 nan 8.370 nan 0.000 0.524 93 L N 1.271 122.512 121.223 0.030 0.000 2.431 93 L HA 0.516 4.855 4.340 -0.000 0.000 0.260 93 L C 0.577 177.461 176.870 0.024 0.000 1.098 93 L CA -0.826 54.029 54.840 0.025 0.000 0.800 93 L CB 0.919 42.993 42.059 0.024 0.000 1.210 93 L HN 0.280 nan 8.230 nan 0.000 0.465 94 E N -0.345 119.868 120.200 0.021 0.000 2.221 94 E HA 0.402 4.752 4.350 -0.000 0.000 0.268 94 E C 0.091 176.708 176.600 0.029 0.000 0.933 94 E CA -0.590 55.825 56.400 0.025 0.000 0.809 94 E CB 1.972 31.683 29.700 0.017 0.000 1.190 94 E HN 0.668 nan 8.360 nan 0.000 0.406 95 A N 2.436 125.278 122.820 0.037 0.000 2.014 95 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 95 A C -1.754 175.844 177.584 0.024 0.000 1.163 95 A CA 0.990 53.046 52.037 0.031 0.000 0.652 95 A CB -0.428 18.592 19.000 0.034 0.000 0.808 95 A HN 0.431 nan 8.150 nan 0.000 0.449 96 P HA 0.438 nan 4.420 nan 0.000 0.341 96 P C -1.526 175.783 177.300 0.016 0.000 1.662 96 P CA -0.423 62.688 63.100 0.019 0.000 1.392 96 P CB 2.476 34.188 31.700 0.020 0.000 1.893 97 V N 3.676 123.597 119.914 0.012 0.000 2.218 97 V HA 0.175 4.295 4.120 -0.000 0.000 0.261 97 V C 0.816 176.914 176.094 0.007 0.000 1.142 97 V CA -0.145 62.160 62.300 0.009 0.000 0.965 97 V CB -0.090 31.738 31.823 0.008 0.000 1.190 97 V HN 0.485 nan 8.190 nan 0.000 0.478 98 Q N 2.028 121.833 119.800 0.007 0.000 2.471 98 Q HA 0.351 4.691 4.340 -0.000 0.000 0.223 98 Q C 1.296 177.299 176.000 0.004 0.000 1.045 98 Q CA -0.382 55.424 55.803 0.006 0.000 0.956 98 Q CB 1.281 30.023 28.738 0.007 0.000 1.249 98 Q HN 0.511 nan 8.270 nan 0.000 0.549 99 I N 0.149 120.721 120.570 0.003 0.000 2.179 99 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 99 I C 2.055 178.173 176.117 0.001 0.000 1.088 99 I CA 0.907 62.208 61.300 0.002 0.000 1.357 99 I CB -0.418 37.583 38.000 0.002 0.000 1.051 99 I HN 0.448 nan 8.210 nan 0.000 0.409 100 V N 1.310 121.225 119.914 0.002 0.000 2.324 100 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 100 V C 2.502 178.595 176.094 -0.001 0.000 1.060 100 V CA 1.971 64.272 62.300 0.001 0.000 1.042 100 V CB -0.754 31.070 31.823 0.002 0.000 0.650 100 V HN 0.422 nan 8.190 nan 0.000 0.450 101 K N -0.345 120.056 120.400 0.000 0.000 2.057 101 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 101 K C 2.365 178.963 176.600 -0.004 0.000 1.049 101 K CA 1.450 57.736 56.287 -0.001 0.000 0.931 101 K CB -0.280 32.221 32.500 0.002 0.000 0.714 101 K HN 0.429 nan 8.250 nan 0.000 0.440 102 R N 0.783 121.281 120.500 -0.002 0.000 2.080 102 R HA -0.100 4.240 4.340 -0.000 0.000 0.236 102 R C 2.409 178.707 176.300 -0.005 0.000 1.137 102 R CA 1.575 57.673 56.100 -0.003 0.000 0.943 102 R CB -0.558 29.742 30.300 -0.001 0.000 0.846 102 R HN 0.183 nan 8.270 nan 0.000 0.431 103 I N 0.746 121.313 120.570 -0.004 0.000 2.163 103 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 103 I C 2.782 178.895 176.117 -0.007 0.000 1.085 103 I CA 1.880 63.177 61.300 -0.005 0.000 1.347 103 I CB -0.954 37.044 38.000 -0.003 0.000 1.044 103 I HN 0.379 nan 8.210 nan 0.000 0.408 104 T N -1.132 113.418 114.554 -0.008 0.000 2.708 104 T HA -0.259 4.091 4.350 -0.000 0.000 0.266 104 T C 1.855 176.547 174.700 -0.013 0.000 1.037 104 T CA 1.408 63.502 62.100 -0.010 0.000 1.146 104 T CB -0.578 68.283 68.868 -0.011 0.000 0.865 104 T HN 0.397 nan 8.240 nan 0.000 0.435 105 Q N 0.464 120.256 119.800 -0.014 0.000 2.050 105 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 105 Q C 2.494 178.485 176.000 -0.015 0.000 0.980 105 Q CA 1.702 57.495 55.803 -0.017 0.000 0.840 105 Q CB -0.382 28.346 28.738 -0.016 0.000 0.898 105 Q HN 0.589 nan 8.270 nan 0.000 0.424 106 I N 0.551 121.114 120.570 -0.012 0.000 2.179 106 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 106 I C 2.619 178.730 176.117 -0.011 0.000 1.088 106 I CA 1.628 62.922 61.300 -0.010 0.000 1.357 106 I CB -0.586 37.409 38.000 -0.008 0.000 1.051 106 I HN 0.381 nan 8.210 nan 0.000 0.409 107 T N 0.015 114.563 114.554 -0.010 0.000 2.684 107 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 107 T C 0.855 175.548 174.700 -0.012 0.000 1.036 107 T CA 0.986 63.081 62.100 -0.010 0.000 1.148 107 T CB -0.690 68.173 68.868 -0.008 0.000 0.863 107 T HN 0.184 nan 8.240 nan 0.000 0.436 108 I N 1.697 122.259 120.570 -0.014 0.000 2.359 108 I HA 0.461 4.631 4.170 -0.000 0.000 0.284 108 I C -0.567 175.538 176.117 -0.019 0.000 1.018 108 I CA -0.475 60.816 61.300 -0.016 0.000 1.173 108 I CB 1.309 39.300 38.000 -0.016 0.000 1.326 108 I HN 0.179 nan 8.210 nan 0.000 0.462 109 E N 7.293 127.481 120.200 -0.020 0.000 2.246 109 E HA 0.349 4.699 4.350 -0.000 0.000 0.266 109 E C -1.909 174.675 176.600 -0.025 0.000 0.880 109 E CA -1.402 54.984 56.400 -0.023 0.000 0.762 109 E CB 2.383 32.071 29.700 -0.021 0.000 1.180 109 E HN 0.418 nan 8.360 nan 0.000 0.416 110 P HA 0.131 nan 4.420 nan 0.000 0.267 110 P C 0.284 177.562 177.300 -0.037 0.000 1.289 110 P CA -0.138 62.942 63.100 -0.033 0.000 0.866 110 P CB 0.509 32.187 31.700 -0.037 0.000 1.309 111 G N 0.614 109.391 108.800 -0.037 0.000 2.340 111 G HA2 0.257 4.217 3.960 -0.000 0.000 0.245 111 G HA3 0.257 4.217 3.960 -0.000 0.000 0.245 111 G C 0.827 175.705 174.900 -0.037 0.000 1.294 111 G CA -0.282 44.793 45.100 -0.041 0.000 0.896 111 G HN -0.038 nan 8.290 nan 0.000 0.522 112 V N 1.972 121.861 119.914 -0.042 0.000 2.599 112 V HA 0.071 4.191 4.120 -0.000 0.000 0.237 112 V C 1.507 177.578 176.094 -0.037 0.000 1.081 112 V CA 1.259 63.538 62.300 -0.036 0.000 1.107 112 V CB 0.020 31.821 31.823 -0.037 0.000 0.808 112 V HN 0.632 nan 8.190 nan 0.000 0.486 113 D N -0.153 120.219 120.400 -0.047 0.000 2.433 113 D HA 0.178 4.818 4.640 -0.000 0.000 0.211 113 D C 0.323 176.590 176.300 -0.056 0.000 1.114 113 D CA 0.388 54.358 54.000 -0.050 0.000 0.837 113 D CB 1.184 41.949 40.800 -0.058 0.000 0.984 113 D HN 0.261 nan 8.370 nan 0.000 0.505 114 V N 1.830 121.708 119.914 -0.059 0.000 2.461 114 V HA 0.170 4.290 4.120 -0.000 0.000 0.275 114 V C 0.253 176.322 176.094 -0.042 0.000 1.047 114 V CA -0.268 61.995 62.300 -0.062 0.000 0.955 114 V CB 1.203 32.983 31.823 -0.072 0.000 0.988 114 V HN -0.066 nan 8.190 nan 0.000 0.471 115 E N 3.720 123.901 120.200 -0.031 0.000 2.145 115 E HA 0.556 4.906 4.350 -0.000 0.000 0.262 115 E C -1.291 175.303 176.600 -0.010 0.000 0.883 115 E CA -0.426 55.964 56.400 -0.018 0.000 0.748 115 E CB 2.139 31.832 29.700 -0.012 0.000 1.140 115 E HN 0.465 nan 8.360 nan 0.000 0.417 116 V N 3.246 123.154 119.914 -0.011 0.000 2.444 116 V HA 0.554 4.674 4.120 -0.000 0.000 0.294 116 V C -0.059 176.034 176.094 -0.002 0.000 1.022 116 V CA -0.798 61.498 62.300 -0.007 0.000 0.850 116 V CB 1.460 33.275 31.823 -0.014 0.000 0.992 116 V HN 0.575 nan 8.190 nan 0.000 0.426 117 V N 4.748 124.664 119.914 0.004 0.000 2.378 117 V HA 0.906 5.026 4.120 -0.000 0.000 0.288 117 V C 0.199 176.296 176.094 0.005 0.000 1.016 117 V CA -0.689 61.613 62.300 0.004 0.000 0.840 117 V CB 1.685 nan 31.823 nan 0.000 0.994 117 V HN 0.960 nan 8.190 nan 0.000 0.431 118 V N 3.736 123.651 119.914 0.002 0.000 2.521 118 V HA 0.799 4.919 4.120 -0.000 0.000 0.286 118 V C 0.521 176.618 176.094 0.004 0.000 1.034 118 V CA 0.663 62.965 62.300 0.003 0.000 1.045 118 V CB 0.527 nan 31.823 nan 0.000 0.974 118 V HN 2.088 nan 8.190 nan 0.000 0.480 119 A N 3.768 126.591 122.820 0.006 0.000 2.566 119 A HA 1.009 5.329 4.320 -0.000 0.000 0.291 119 A C -0.035 177.552 177.584 0.006 0.000 1.278 119 A CA 0.105 52.145 52.037 0.006 0.000 0.711 119 A CB 1.176 nan 19.000 nan 0.000 1.332 119 A HN 2.141 nan 8.150 nan 0.000 0.478 120 S N 0.660 116.364 115.700 0.006 0.000 2.557 120 S HA 0.581 5.051 4.470 -0.000 0.000 0.291 120 S C -0.621 173.982 174.600 0.005 0.000 1.116 120 S CA -0.941 57.262 58.200 0.005 0.000 0.992 120 S CB 1.139 64.342 63.200 0.005 0.000 1.028 120 S HN 0.594 nan 8.310 nan 0.000 0.484 121 N N 0.000 118.703 118.700 0.004 0.000 1.763 121 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 121 N CA 0.000 53.053 53.050 0.004 0.000 0.885 121 N CB 0.000 38.489 38.487 0.004 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667