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 1kx8_1_A DATA FIRST_RESID 10 DATA SEQUENCE NINLDEILAN KRLLVAYVNc VMERGKcSPE GKELKEHLQD AIENGCKKCT DATA SEQUENCE ENQEKGAYRV IEHLIKNEIE IWRELTAKYD PTGNWRKKYE DRAKAAGIVI 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.489 175.510 -0.035 0.000 1.280 10 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 10 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 11 I N 2.534 123.079 120.570 -0.040 0.000 2.919 11 I HA -0.082 4.088 4.170 0.000 0.000 0.303 11 I C 0.661 176.733 176.117 -0.075 0.000 1.221 11 I CA 0.770 62.034 61.300 -0.060 0.000 1.444 11 I CB -0.025 37.936 38.000 -0.064 0.000 1.331 11 I HN 0.334 nan 8.210 nan 0.000 0.572 12 N N 3.496 122.140 118.700 -0.093 0.000 3.201 12 N HA 0.402 5.142 4.740 0.000 0.000 0.344 12 N C 0.021 175.441 175.510 -0.150 0.000 1.465 12 N CA -0.532 52.458 53.050 -0.100 0.000 0.731 12 N CB 1.495 39.934 38.487 -0.080 0.000 1.677 12 N HN 0.424 nan 8.380 nan 0.000 0.631 13 L N 0.437 121.577 121.223 -0.139 0.000 2.642 13 L HA 0.367 4.707 4.340 0.000 0.000 0.233 13 L C 0.931 177.710 176.870 -0.152 0.000 1.077 13 L CA 0.987 55.723 54.840 -0.174 0.000 0.879 13 L CB -0.080 41.900 42.059 -0.133 0.000 1.151 13 L HN 0.416 nan 8.230 nan 0.000 0.495 14 D N -0.366 119.967 120.400 -0.112 0.000 2.183 14 D HA -0.076 4.564 4.640 0.000 0.000 0.205 14 D C 1.751 177.993 176.300 -0.097 0.000 0.962 14 D CA 0.610 54.552 54.000 -0.096 0.000 0.849 14 D CB 0.325 41.086 40.800 -0.065 0.000 0.978 14 D HN 0.281 nan 8.370 nan 0.000 0.488 15 E N 0.948 121.093 120.200 -0.092 0.000 2.031 15 E HA -0.113 4.237 4.350 0.000 0.000 0.193 15 E C 2.342 178.886 176.600 -0.093 0.000 0.994 15 E CA 0.303 56.656 56.400 -0.078 0.000 0.800 15 E CB -0.190 29.468 29.700 -0.070 0.000 0.752 15 E HN 0.236 nan 8.360 nan 0.000 0.447 16 I N 1.307 121.799 120.570 -0.130 0.000 2.113 16 I HA -0.297 3.873 4.170 0.000 0.000 0.242 16 I C 2.540 178.572 176.117 -0.142 0.000 1.064 16 I CA 1.371 62.587 61.300 -0.140 0.000 1.320 16 I CB -1.304 36.550 38.000 -0.244 0.000 1.028 16 I HN 0.108 nan 8.210 nan 0.000 0.406 17 L N 0.107 121.201 121.223 -0.216 0.000 2.156 17 L HA -0.060 4.280 4.340 0.000 0.000 0.208 17 L C 2.568 179.340 176.870 -0.164 0.000 1.095 17 L CA 1.004 55.638 54.840 -0.343 0.000 0.770 17 L CB -0.672 41.087 42.059 -0.501 0.000 0.914 17 L HN 0.172 nan 8.230 nan 0.000 0.439 18 A N -0.248 122.514 122.820 -0.096 0.000 2.119 18 A HA -0.014 4.306 4.320 0.000 0.000 0.216 18 A C 0.295 177.869 177.584 -0.017 0.000 1.152 18 A CA 0.614 52.628 52.037 -0.038 0.000 0.708 18 A CB -0.377 18.601 19.000 -0.036 0.000 0.805 18 A HN 0.434 nan 8.150 nan 0.000 0.460 19 N N -1.045 117.640 118.700 -0.024 0.000 2.491 19 N HA 0.360 5.100 4.740 0.000 0.000 0.274 19 N C 0.196 175.710 175.510 0.007 0.000 1.023 19 N CA -0.478 52.569 53.050 -0.005 0.000 0.902 19 N CB 1.783 40.263 38.487 -0.011 0.000 1.267 19 N HN 0.055 nan 8.380 nan 0.000 0.503 20 K N 1.808 122.223 120.400 0.025 0.000 2.113 20 K HA -0.053 4.267 4.320 0.000 0.000 0.208 20 K C 1.353 177.975 176.600 0.037 0.000 1.047 20 K CA 1.679 57.990 56.287 0.041 0.000 0.928 20 K CB 0.148 32.674 32.500 0.042 0.000 0.716 20 K HN 0.434 nan 8.250 nan 0.000 0.446 21 R N -0.266 120.249 120.500 0.026 0.000 2.066 21 R HA -0.017 4.323 4.340 0.000 0.000 0.232 21 R C 2.348 178.666 176.300 0.031 0.000 1.131 21 R CA 1.640 57.755 56.100 0.025 0.000 0.955 21 R CB -0.416 29.894 30.300 0.017 0.000 0.851 21 R HN 0.193 nan 8.270 nan 0.000 0.432 22 L N 0.510 121.746 121.223 0.021 0.000 2.046 22 L HA -0.210 4.130 4.340 0.000 0.000 0.208 22 L C 2.423 179.328 176.870 0.058 0.000 1.077 22 L CA 0.731 55.583 54.840 0.021 0.000 0.747 22 L CB -0.464 41.587 42.059 -0.014 0.000 0.896 22 L HN 0.211 nan 8.230 nan 0.000 0.432 23 L N -0.376 120.880 121.223 0.055 0.000 1.989 23 L HA -0.180 4.160 4.340 0.000 0.000 0.211 23 L C 2.414 179.360 176.870 0.125 0.000 1.071 23 L CA 1.687 56.589 54.840 0.103 0.000 0.749 23 L CB -0.457 41.649 42.059 0.078 0.000 0.890 23 L HN -0.093 nan 8.230 nan 0.000 0.431 24 V N 0.024 119.986 119.914 0.081 0.000 2.295 24 V HA -0.321 3.799 4.120 0.000 0.000 0.246 24 V C 2.798 178.926 176.094 0.058 0.000 1.049 24 V CA 1.723 64.059 62.300 0.060 0.000 1.024 24 V CB -1.347 30.501 31.823 0.043 0.000 0.648 24 V HN 0.629 nan 8.190 nan 0.000 0.447 25 A N -0.772 122.088 122.820 0.067 0.000 1.883 25 A HA -0.312 4.008 4.320 0.000 0.000 0.217 25 A C 2.193 179.836 177.584 0.099 0.000 1.186 25 A CA 2.382 54.459 52.037 0.066 0.000 0.624 25 A CB -0.868 18.168 19.000 0.061 0.000 0.822 25 A HN 0.655 nan 8.150 nan 0.000 0.444 26 Y N 0.658 120.954 120.300 -0.007 0.000 2.145 26 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 26 Y C 2.376 178.277 175.900 0.002 0.000 1.145 26 Y CA 1.707 59.799 58.100 -0.012 0.000 1.148 26 Y CB -0.632 37.813 38.460 -0.024 0.000 0.981 26 Y HN 0.055 nan 8.280 nan 0.000 0.507 27 V N 1.126 120.954 119.914 -0.144 0.000 2.407 27 V HA -0.305 3.815 4.120 0.000 0.000 0.248 27 V C 2.220 178.236 176.094 -0.129 0.000 1.055 27 V CA 2.132 64.309 62.300 -0.205 0.000 1.049 27 V CB -0.686 31.105 31.823 -0.053 0.000 0.662 27 V HN 0.471 nan 8.190 nan 0.000 0.455 28 N N -0.530 118.136 118.700 -0.057 0.000 2.244 28 N HA -0.169 4.571 4.740 0.000 0.000 0.183 28 N C 1.934 177.421 175.510 -0.038 0.000 1.016 28 N CA 1.695 54.725 53.050 -0.032 0.000 0.866 28 N CB -0.490 37.993 38.487 -0.007 0.000 0.980 28 N HN 0.639 nan 8.380 nan 0.000 0.430 29 c N 0.416 118.986 118.600 -0.051 0.000 2.446 29 c HA 0.026 4.596 4.570 0.000 0.000 0.277 29 c C 2.685 176.727 174.090 -0.079 0.000 1.275 29 c CA 0.402 56.708 56.329 -0.039 0.000 1.727 29 c CB -0.957 41.560 42.510 0.013 0.000 2.010 29 c HN 0.164 nan 8.230 nan 0.000 0.486 30 V N 1.660 121.457 119.914 -0.194 0.000 2.427 30 V HA -0.156 3.964 4.120 0.000 0.000 0.248 30 V C 2.550 178.669 176.094 0.042 0.000 1.051 30 V CA 1.898 64.095 62.300 -0.171 0.000 1.048 30 V CB -0.630 30.979 31.823 -0.358 0.000 0.666 30 V HN 0.517 nan 8.190 nan 0.000 0.456 31 M N -0.868 118.745 119.600 0.022 0.000 2.630 31 M HA 0.051 4.531 4.480 0.000 0.000 0.254 31 M C 0.778 177.102 176.300 0.039 0.000 1.092 31 M CA 0.590 55.921 55.300 0.051 0.000 1.087 31 M CB -1.217 31.372 32.600 -0.019 0.000 1.453 31 M HN 0.478 nan 8.290 nan 0.000 0.509 32 E N 0.821 121.043 120.200 0.037 0.000 2.442 32 E HA -0.225 4.125 4.350 0.000 0.000 0.256 32 E C 0.500 177.103 176.600 0.005 0.000 1.095 32 E CA 0.536 56.952 56.400 0.028 0.000 0.747 32 E CB -1.301 28.432 29.700 0.055 0.000 1.310 32 E HN 0.706 nan 8.360 nan 0.000 0.396 33 R N -0.827 119.671 120.500 -0.004 0.000 2.590 33 R HA 0.432 4.772 4.340 0.000 0.000 0.410 33 R C 0.475 176.773 176.300 -0.004 0.000 1.010 33 R CA 0.118 56.214 56.100 -0.008 0.000 1.155 33 R CB 1.201 31.492 30.300 -0.015 0.000 1.455 33 R HN 0.088 nan 8.270 nan 0.000 0.567 34 G N 0.840 109.639 108.800 -0.002 0.000 2.698 34 G HA2 0.373 4.333 3.960 0.000 0.000 0.293 34 G HA3 0.373 4.333 3.960 0.000 0.000 0.293 34 G C -1.586 173.318 174.900 0.006 0.000 1.437 34 G CA -0.910 44.191 45.100 0.003 0.000 0.852 34 G HN -0.067 nan 8.290 nan 0.000 0.499 35 K N -0.504 119.902 120.400 0.009 0.000 2.414 35 K HA 0.436 4.757 4.320 0.000 0.000 0.272 35 K C -0.085 176.526 176.600 0.019 0.000 0.993 35 K CA 0.079 56.373 56.287 0.012 0.000 0.964 35 K CB 0.571 33.077 32.500 0.011 0.000 0.925 35 K HN 0.469 nan 8.250 nan 0.000 0.487 36 c N 1.964 120.576 118.600 0.020 0.000 2.366 36 c HA 0.506 5.076 4.570 0.000 0.000 0.345 36 c C 0.436 174.542 174.090 0.026 0.000 1.209 36 c CA -0.826 55.523 56.329 0.033 0.000 2.050 36 c CB 0.936 43.462 42.510 0.027 0.000 2.359 36 c HN 0.934 nan 8.230 nan 0.000 0.527 37 S N 2.503 118.223 115.700 0.033 0.000 2.669 37 S HA 0.357 4.827 4.470 0.000 0.000 0.270 37 S C -2.043 172.559 174.600 0.002 0.000 1.225 37 S CA -0.786 57.421 58.200 0.013 0.000 0.991 37 S CB 0.367 63.572 63.200 0.007 0.000 0.987 37 S HN 0.544 nan 8.310 nan 0.000 0.552 38 P HA -0.207 nan 4.420 nan 0.000 0.215 38 P C 1.502 178.788 177.300 -0.022 0.000 1.163 38 P CA 1.590 64.683 63.100 -0.012 0.000 0.894 38 P CB -0.035 31.657 31.700 -0.014 0.000 0.791 39 E N -0.929 119.251 120.200 -0.033 0.000 2.230 39 E HA -0.008 4.342 4.350 0.000 0.000 0.192 39 E C 2.282 178.844 176.600 -0.065 0.000 0.987 39 E CA 1.409 57.775 56.400 -0.057 0.000 0.841 39 E CB -1.613 28.042 29.700 -0.074 0.000 0.783 39 E HN 0.214 nan 8.360 nan 0.000 0.481 40 G N 2.356 111.143 108.800 -0.021 0.000 2.422 40 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 40 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 40 G C 1.620 176.570 174.900 0.084 0.000 1.146 40 G CA 1.043 46.191 45.100 0.081 0.000 0.769 40 G HN 0.353 nan 8.290 nan 0.000 0.547 41 K N 0.178 120.589 120.400 0.018 0.000 2.044 41 K HA -0.156 4.164 4.320 0.000 0.000 0.210 41 K C 2.273 178.841 176.600 -0.053 0.000 1.049 41 K CA 1.609 57.891 56.287 -0.009 0.000 0.927 41 K CB -0.073 32.419 32.500 -0.013 0.000 0.713 41 K HN 0.173 nan 8.250 nan 0.000 0.443 42 E N 0.673 120.818 120.200 -0.092 0.000 2.122 42 E HA -0.065 4.285 4.350 0.000 0.000 0.190 42 E C 2.180 178.512 176.600 -0.447 0.000 0.977 42 E CA 0.579 56.867 56.400 -0.187 0.000 0.820 42 E CB -0.102 29.523 29.700 -0.125 0.000 0.770 42 E HN 0.361 nan 8.360 nan 0.000 0.462 43 L N 1.126 122.148 121.223 -0.334 0.000 2.083 43 L HA -0.153 4.187 4.340 0.000 0.000 0.209 43 L C 2.654 179.440 176.870 -0.141 0.000 1.083 43 L CA 1.198 55.824 54.840 -0.358 0.000 0.752 43 L CB -0.445 41.496 42.059 -0.195 0.000 0.899 43 L HN 0.092 nan 8.230 nan 0.000 0.433 44 K N 0.442 120.856 120.400 0.024 0.000 2.160 44 K HA -0.268 4.052 4.320 0.000 0.000 0.206 44 K C 1.934 178.462 176.600 -0.120 0.000 1.047 44 K CA 1.696 57.970 56.287 -0.022 0.000 0.930 44 K CB 0.097 32.571 32.500 -0.043 0.000 0.720 44 K HN 0.134 nan 8.250 nan 0.000 0.450 45 E N 0.022 120.126 120.200 -0.161 0.000 2.072 45 E HA -0.141 4.209 4.350 0.000 0.000 0.191 45 E C 1.641 178.250 176.600 0.015 0.000 0.985 45 E CA 1.657 58.001 56.400 -0.093 0.000 0.801 45 E CB -0.073 29.593 29.700 -0.057 0.000 0.750 45 E HN 0.553 nan 8.360 nan 0.000 0.452 46 H N -0.966 118.087 119.070 -0.028 0.000 2.293 46 H HA -0.107 4.449 4.556 0.000 0.000 0.300 46 H C 2.026 177.327 175.328 -0.045 0.000 1.082 46 H CA 0.889 56.919 56.048 -0.029 0.000 1.308 46 H CB -0.050 29.708 29.762 -0.007 0.000 1.375 46 H HN 0.091 nan 8.280 nan 0.000 0.495 47 L N 1.201 122.478 121.223 0.089 0.000 2.083 47 L HA -0.192 4.149 4.340 0.000 0.000 0.209 47 L C 2.457 179.272 176.870 -0.091 0.000 1.083 47 L CA 1.534 56.383 54.840 0.015 0.000 0.752 47 L CB -0.469 41.612 42.059 0.037 0.000 0.899 47 L HN 0.238 nan 8.230 nan 0.000 0.433 48 Q N -1.040 118.645 119.800 -0.192 0.000 2.046 48 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 48 Q C 1.812 177.692 176.000 -0.200 0.000 0.975 48 Q CA 1.763 57.345 55.803 -0.369 0.000 0.836 48 Q CB 0.005 28.439 28.738 -0.506 0.000 0.896 48 Q HN 0.506 nan 8.270 nan 0.000 0.428 49 D N -0.275 120.053 120.400 -0.121 0.000 2.144 49 D HA -0.147 4.493 4.640 0.000 0.000 0.199 49 D C 1.597 177.816 176.300 -0.135 0.000 0.984 49 D CA 1.247 55.190 54.000 -0.096 0.000 0.834 49 D CB -0.053 40.716 40.800 -0.052 0.000 0.955 49 D HN 0.355 nan 8.370 nan 0.000 0.465 50 A N 0.498 123.264 122.820 -0.089 0.000 1.873 50 A HA -0.092 4.228 4.320 0.000 0.000 0.215 50 A C 2.365 179.943 177.584 -0.010 0.000 1.186 50 A CA 0.800 52.800 52.037 -0.062 0.000 0.616 50 A CB -0.551 18.432 19.000 -0.028 0.000 0.823 50 A HN 0.189 nan 8.150 nan 0.000 0.442 51 I N -1.147 119.444 120.570 0.035 0.000 2.500 51 I HA -0.150 4.021 4.170 0.000 0.000 0.252 51 I C 2.503 178.703 176.117 0.139 0.000 1.142 51 I CA 1.261 62.661 61.300 0.167 0.000 1.451 51 I CB -0.186 37.892 38.000 0.129 0.000 1.093 51 I HN 0.428 nan 8.210 nan 0.000 0.430 52 E N 1.271 121.488 120.200 0.029 0.000 2.076 52 E HA -0.150 4.200 4.350 0.000 0.000 0.190 52 E C 0.552 177.198 176.600 0.076 0.000 0.979 52 E CA 1.201 57.659 56.400 0.096 0.000 0.807 52 E CB 0.227 29.953 29.700 0.044 0.000 0.761 52 E HN 0.586 nan 8.360 nan 0.000 0.454 53 N N -2.080 116.501 118.700 -0.198 0.000 2.466 53 N HA 0.171 4.911 4.740 0.000 0.000 0.272 53 N C 0.112 175.050 175.510 -0.953 0.000 1.455 53 N CA 0.252 53.163 53.050 -0.232 0.000 0.875 53 N CB 1.058 39.540 38.487 -0.008 0.000 1.372 53 N HN 0.104 nan 8.380 nan 0.000 0.492 54 G N 0.060 107.745 108.800 -1.859 0.000 2.283 54 G HA2 -0.377 3.583 3.960 0.000 0.000 0.280 54 G HA3 -0.377 3.583 3.960 0.000 0.000 0.280 54 G C 0.527 175.045 174.900 -0.636 0.000 1.029 54 G CA -0.130 43.898 45.100 -1.787 0.000 0.840 54 G HN 1.045 nan 8.290 nan 0.000 0.505 55 C N -1.399 117.689 119.300 -0.353 0.000 3.896 55 C HA -0.177 4.283 4.460 0.000 0.000 0.300 55 C C 2.324 177.232 174.990 -0.136 0.000 1.322 55 C CA 1.495 60.417 59.018 -0.160 0.000 2.130 55 C CB -1.772 25.928 27.740 -0.066 0.000 1.363 55 C HN 0.913 nan 8.230 nan 0.000 0.642 56 K N 0.923 121.242 120.400 -0.133 0.000 1.991 56 K HA -0.066 4.254 4.320 0.000 0.000 0.207 56 K C 1.862 178.439 176.600 -0.039 0.000 1.045 56 K CA 1.432 57.681 56.287 -0.063 0.000 0.937 56 K CB -0.105 32.377 32.500 -0.029 0.000 0.720 56 K HN 0.720 nan 8.250 nan 0.000 0.438 57 K N 0.428 120.806 120.400 -0.038 0.000 2.555 57 K HA 0.032 4.352 4.320 0.000 0.000 0.193 57 K C 0.434 177.010 176.600 -0.040 0.000 1.032 57 K CA -0.063 56.208 56.287 -0.026 0.000 1.004 57 K CB -0.079 32.412 32.500 -0.015 0.000 0.804 57 K HN 0.167 nan 8.250 nan 0.000 0.496 58 C N 2.551 121.816 119.300 -0.058 0.000 2.644 58 C HA 0.116 4.576 4.460 0.000 0.000 0.417 58 C C 1.443 176.383 174.990 -0.084 0.000 1.304 58 C CA -1.052 57.912 59.018 -0.090 0.000 2.035 58 C CB 0.135 27.817 27.740 -0.098 0.000 2.673 58 C HN 0.446 nan 8.230 nan 0.000 0.602 59 T N -0.514 113.973 114.554 -0.113 0.000 2.788 59 T HA 0.165 4.515 4.350 0.000 0.000 0.280 59 T C 1.042 175.692 174.700 -0.083 0.000 0.984 59 T CA -0.132 61.917 62.100 -0.085 0.000 0.972 59 T CB 0.682 69.498 68.868 -0.088 0.000 1.039 59 T HN 0.818 nan 8.240 nan 0.000 0.530 60 E N 0.722 120.888 120.200 -0.056 0.000 2.033 60 E HA -0.262 4.088 4.350 0.000 0.000 0.199 60 E C 2.026 178.596 176.600 -0.049 0.000 1.011 60 E CA 1.959 58.335 56.400 -0.041 0.000 0.815 60 E CB -0.305 29.379 29.700 -0.027 0.000 0.755 60 E HN 0.761 nan 8.360 nan 0.000 0.451 61 N N -0.260 118.404 118.700 -0.060 0.000 2.061 61 N HA -0.236 4.504 4.740 0.000 0.000 0.193 61 N C 2.061 177.515 175.510 -0.094 0.000 1.030 61 N CA 1.451 54.465 53.050 -0.060 0.000 0.856 61 N CB -0.137 38.316 38.487 -0.057 0.000 1.023 61 N HN 0.283 nan 8.380 nan 0.000 0.424 62 Q N 0.616 120.297 119.800 -0.197 0.000 2.096 62 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 62 Q C 2.020 177.929 176.000 -0.152 0.000 0.982 62 Q CA 0.980 56.566 55.803 -0.361 0.000 0.850 62 Q CB -0.021 28.314 28.738 -0.673 0.000 0.901 62 Q HN 0.334 nan 8.270 nan 0.000 0.422 63 E N 1.572 121.720 120.200 -0.087 0.000 2.047 63 E HA -0.187 4.163 4.350 0.000 0.000 0.191 63 E C 1.658 178.286 176.600 0.047 0.000 0.987 63 E CA 1.275 57.670 56.400 -0.008 0.000 0.799 63 E CB 0.120 29.817 29.700 -0.004 0.000 0.752 63 E HN 0.250 nan 8.360 nan 0.000 0.449 64 K N -0.470 119.949 120.400 0.031 0.000 2.063 64 K HA -0.124 4.196 4.320 0.000 0.000 0.208 64 K C 2.178 178.814 176.600 0.060 0.000 1.048 64 K CA 1.291 57.616 56.287 0.063 0.000 0.928 64 K CB -0.400 32.119 32.500 0.032 0.000 0.713 64 K HN 0.210 nan 8.250 nan 0.000 0.442 65 G N 0.832 109.649 108.800 0.029 0.000 2.402 65 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 65 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 65 G C 1.593 176.513 174.900 0.032 0.000 1.162 65 G CA 0.890 46.006 45.100 0.026 0.000 0.777 65 G HN 0.357 nan 8.290 nan 0.000 0.539 66 A N -0.013 122.840 122.820 0.056 0.000 1.873 66 A HA -0.009 4.311 4.320 0.000 0.000 0.215 66 A C 2.239 179.809 177.584 -0.023 0.000 1.186 66 A CA 1.643 53.705 52.037 0.042 0.000 0.616 66 A CB -0.685 18.343 19.000 0.047 0.000 0.823 66 A HN 0.436 nan 8.150 nan 0.000 0.442 67 Y N 0.712 120.967 120.300 -0.074 0.000 2.352 67 Y HA -0.140 4.411 4.550 0.000 0.000 0.292 67 Y C 2.359 178.224 175.900 -0.059 0.000 1.136 67 Y CA 1.777 59.816 58.100 -0.103 0.000 1.227 67 Y CB -0.345 38.107 38.460 -0.014 0.000 0.991 67 Y HN 0.335 nan 8.280 nan 0.000 0.545 68 R N 0.503 120.902 120.500 -0.170 0.000 2.083 68 R HA -0.144 4.196 4.340 0.000 0.000 0.237 68 R C 2.302 178.483 176.300 -0.199 0.000 1.137 68 R CA 2.169 58.160 56.100 -0.181 0.000 0.951 68 R CB -1.246 29.018 30.300 -0.060 0.000 0.851 68 R HN 0.370 nan 8.270 nan 0.000 0.434 69 V N -0.728 119.109 119.914 -0.127 0.000 2.649 69 V HA 0.051 4.171 4.120 0.000 0.000 0.248 69 V C 1.987 178.037 176.094 -0.073 0.000 1.054 69 V CA 1.286 63.555 62.300 -0.051 0.000 1.073 69 V CB -0.257 31.598 31.823 0.054 0.000 0.699 69 V HN 0.357 nan 8.190 nan 0.000 0.463 70 I N 0.767 121.223 120.570 -0.190 0.000 2.127 70 I HA -0.252 3.918 4.170 0.000 0.000 0.241 70 I C 2.746 178.583 176.117 -0.465 0.000 1.075 70 I CA 2.522 63.664 61.300 -0.263 0.000 1.334 70 I CB -0.402 37.369 38.000 -0.382 0.000 1.040 70 I HN 0.474 nan 8.210 nan 0.000 0.405 71 E N 0.253 120.050 120.200 -0.671 0.000 2.077 71 E HA -0.328 4.023 4.350 0.000 0.000 0.193 71 E C 2.147 178.558 176.600 -0.316 0.000 0.989 71 E CA 1.562 57.603 56.400 -0.597 0.000 0.800 71 E CB -0.111 29.109 29.700 -0.800 0.000 0.746 71 E HN 0.560 nan 8.360 nan 0.000 0.452 72 H N -0.023 118.875 119.070 -0.286 0.000 2.421 72 H HA -0.060 4.496 4.556 0.000 0.000 0.298 72 H C 1.986 177.244 175.328 -0.116 0.000 1.087 72 H CA 1.481 57.433 56.048 -0.160 0.000 1.330 72 H CB 0.049 29.747 29.762 -0.108 0.000 1.388 72 H HN 0.143 nan 8.280 nan 0.000 0.526 73 L N -0.349 120.862 121.223 -0.019 0.000 2.044 73 L HA -0.094 4.246 4.340 0.000 0.000 0.205 73 L C 2.370 179.171 176.870 -0.114 0.000 1.075 73 L CA 0.973 55.828 54.840 0.026 0.000 0.747 73 L CB -0.287 41.888 42.059 0.193 0.000 0.903 73 L HN 0.342 nan 8.230 nan 0.000 0.435 74 I N 0.204 120.567 120.570 -0.346 0.000 2.208 74 I HA -0.352 3.818 4.170 0.000 0.000 0.245 74 I C 2.710 178.690 176.117 -0.228 0.000 1.097 74 I CA 1.596 62.637 61.300 -0.432 0.000 1.363 74 I CB -0.283 37.347 38.000 -0.616 0.000 1.051 74 I HN 0.277 nan 8.210 nan 0.000 0.413 75 K N 0.790 121.048 120.400 -0.236 0.000 2.044 75 K HA -0.083 4.237 4.320 0.000 0.000 0.204 75 K C 1.501 177.982 176.600 -0.198 0.000 1.049 75 K CA 1.373 57.542 56.287 -0.196 0.000 0.945 75 K CB 0.149 32.527 32.500 -0.203 0.000 0.724 75 K HN 0.296 nan 8.250 nan 0.000 0.440 76 N N 0.049 118.568 118.700 -0.302 0.000 2.220 76 N HA 0.014 4.755 4.740 0.000 0.000 0.195 76 N C -0.522 174.917 175.510 -0.117 0.000 1.123 76 N CA 0.343 53.239 53.050 -0.256 0.000 0.874 76 N CB 1.208 39.415 38.487 -0.466 0.000 0.995 76 N HN 0.150 nan 8.380 nan 0.000 0.498 77 E N 0.706 120.870 120.200 -0.061 0.000 4.230 77 E HA 0.108 4.458 4.350 0.000 0.000 0.218 77 E C 0.639 177.297 176.600 0.097 0.000 1.140 77 E CA -0.265 56.158 56.400 0.039 0.000 1.405 77 E CB 0.209 29.964 29.700 0.091 0.000 1.193 77 E HN 0.012 nan 8.360 nan 0.000 0.423 78 I N 1.299 121.916 120.570 0.079 0.000 2.502 78 I HA -0.262 3.908 4.170 0.000 0.000 0.258 78 I C 2.058 178.298 176.117 0.205 0.000 1.172 78 I CA 1.808 63.203 61.300 0.160 0.000 1.430 78 I CB 0.162 38.225 38.000 0.105 0.000 1.086 78 I HN 0.296 nan 8.210 nan 0.000 0.440 79 E N -0.161 120.115 120.200 0.126 0.000 2.170 79 E HA -0.137 4.213 4.350 0.000 0.000 0.191 79 E C 2.144 178.797 176.600 0.089 0.000 0.981 79 E CA 0.644 57.099 56.400 0.092 0.000 0.830 79 E CB 0.044 29.777 29.700 0.056 0.000 0.775 79 E HN 0.403 nan 8.360 nan 0.000 0.470 80 I N 1.165 121.803 120.570 0.113 0.000 2.394 80 I HA -0.240 3.930 4.170 0.000 0.000 0.251 80 I C 2.207 178.408 176.117 0.141 0.000 1.136 80 I CA 1.034 62.395 61.300 0.103 0.000 1.425 80 I CB -1.257 36.813 38.000 0.117 0.000 1.079 80 I HN 0.513 nan 8.210 nan 0.000 0.425 81 W N 2.694 124.008 121.300 0.023 0.000 2.409 81 W HA -0.161 4.499 4.660 0.000 0.000 0.299 81 W C 2.384 178.928 176.519 0.042 0.000 1.203 81 W CA 0.777 58.141 57.345 0.033 0.000 1.298 81 W CB -0.261 29.218 29.460 0.032 0.000 1.127 81 W HN 0.079 nan 8.180 nan 0.000 0.528 82 R N 0.518 120.961 120.500 -0.094 0.000 2.120 82 R HA -0.157 4.183 4.340 0.000 0.000 0.234 82 R C 1.981 178.152 176.300 -0.214 0.000 1.123 82 R CA 1.806 57.786 56.100 -0.200 0.000 0.975 82 R CB -0.373 29.916 30.300 -0.019 0.000 0.866 82 R HN 0.398 nan 8.270 nan 0.000 0.446 83 E N 0.421 120.538 120.200 -0.138 0.000 2.170 83 E HA -0.052 4.298 4.350 0.000 0.000 0.191 83 E C 2.084 178.587 176.600 -0.162 0.000 0.981 83 E CA 0.312 56.637 56.400 -0.125 0.000 0.830 83 E CB 0.061 29.719 29.700 -0.071 0.000 0.775 83 E HN 0.233 nan 8.360 nan 0.000 0.470 84 L N 1.226 122.349 121.223 -0.166 0.000 1.994 84 L HA -0.192 4.148 4.340 0.000 0.000 0.208 84 L C 2.883 179.649 176.870 -0.173 0.000 1.071 84 L CA 1.952 56.723 54.840 -0.114 0.000 0.745 84 L CB -0.661 41.360 42.059 -0.065 0.000 0.892 84 L HN 0.344 nan 8.230 nan 0.000 0.431 85 T N -2.877 111.420 114.554 -0.428 0.000 2.746 85 T HA -0.138 4.213 4.350 0.000 0.000 0.267 85 T C 1.879 176.466 174.700 -0.188 0.000 1.039 85 T CA 0.952 62.836 62.100 -0.360 0.000 1.142 85 T CB -0.531 67.967 68.868 -0.616 0.000 0.866 85 T HN 0.345 nan 8.240 nan 0.000 0.444 86 A N 2.126 124.821 122.820 -0.209 0.000 1.908 86 A HA -0.100 4.220 4.320 0.000 0.000 0.218 86 A C 2.417 179.906 177.584 -0.159 0.000 1.181 86 A CA 2.058 54.007 52.037 -0.147 0.000 0.627 86 A CB -0.791 18.127 19.000 -0.137 0.000 0.818 86 A HN 0.610 nan 8.150 nan 0.000 0.445 87 K N -1.967 118.293 120.400 -0.235 0.000 2.057 87 K HA -0.119 4.202 4.320 0.000 0.000 0.206 87 K C 1.237 177.530 176.600 -0.512 0.000 1.050 87 K CA 1.625 57.665 56.287 -0.411 0.000 0.935 87 K CB -0.180 31.965 32.500 -0.593 0.000 0.715 87 K HN 0.628 nan 8.250 nan 0.000 0.439 88 Y N -1.275 118.996 120.300 -0.048 0.000 2.444 88 Y HA 0.145 4.695 4.550 0.000 0.000 0.249 88 Y C 0.101 176.017 175.900 0.026 0.000 1.134 88 Y CA -0.399 57.694 58.100 -0.012 0.000 1.261 88 Y CB 0.947 39.398 38.460 -0.015 0.000 1.143 88 Y HN 0.021 nan 8.280 nan 0.000 0.523 89 D N -0.083 120.389 120.400 0.120 0.000 2.997 89 D HA 0.156 4.796 4.640 0.000 0.000 0.362 89 D C -2.085 174.245 176.300 0.050 0.000 1.298 89 D CA -1.855 52.225 54.000 0.135 0.000 0.756 89 D CB 0.564 41.492 40.800 0.214 0.000 1.216 89 D HN -0.067 nan 8.370 nan 0.000 0.496 90 P HA -0.112 nan 4.420 nan 0.000 0.226 90 P C 0.887 178.185 177.300 -0.003 0.000 1.146 90 P CA 1.023 64.114 63.100 -0.016 0.000 0.773 90 P CB -0.023 31.659 31.700 -0.029 0.000 0.772 91 T N -5.266 109.298 114.554 0.016 0.000 3.122 91 T HA 0.379 4.729 4.350 0.000 0.000 0.250 91 T C 1.329 176.027 174.700 -0.005 0.000 1.067 91 T CA 0.248 62.351 62.100 0.005 0.000 0.966 91 T CB -0.849 68.024 68.868 0.009 0.000 1.002 91 T HN 0.206 nan 8.240 nan 0.000 0.542 92 G N 2.231 111.038 108.800 0.012 0.000 2.323 92 G HA2 -0.319 3.641 3.960 0.000 0.000 0.292 92 G HA3 -0.319 3.641 3.960 0.000 0.000 0.292 92 G C 0.528 175.395 174.900 -0.054 0.000 1.040 92 G CA 0.403 45.507 45.100 0.007 0.000 0.942 92 G HN 0.662 nan 8.290 nan 0.000 0.506 93 N N -1.452 117.203 118.700 -0.075 0.000 2.409 93 N HA 0.078 4.818 4.740 0.000 0.000 0.179 93 N C 1.359 176.397 175.510 -0.786 0.000 1.032 93 N CA 1.202 54.010 53.050 -0.404 0.000 0.898 93 N CB 0.019 38.297 38.487 -0.348 0.000 0.971 93 N HN 0.700 nan 8.380 nan 0.000 0.441 94 W N -0.338 120.995 121.300 0.055 0.000 2.199 94 W HA 0.342 5.002 4.660 0.000 0.000 0.264 94 W C 1.812 178.430 176.519 0.165 0.000 0.923 94 W CA -0.794 56.577 57.345 0.043 0.000 1.221 94 W CB 0.001 29.514 29.460 0.089 0.000 0.974 94 W HN -0.184 nan 8.180 nan 0.000 0.562 95 R N 1.960 122.686 120.500 0.377 0.000 2.096 95 R HA -0.201 4.139 4.340 0.000 0.000 0.240 95 R C 2.128 178.685 176.300 0.429 0.000 1.139 95 R CA 2.000 58.367 56.100 0.445 0.000 0.952 95 R CB -0.179 30.251 30.300 0.216 0.000 0.854 95 R HN 0.008 nan 8.270 nan 0.000 0.436 96 K N 0.656 121.187 120.400 0.217 0.000 2.062 96 K HA -0.127 4.193 4.320 0.000 0.000 0.205 96 K C 1.846 178.522 176.600 0.127 0.000 1.051 96 K CA 1.440 57.821 56.287 0.157 0.000 0.941 96 K CB 0.050 32.590 32.500 0.066 0.000 0.719 96 K HN 0.190 nan 8.250 nan 0.000 0.440 97 K N -0.345 120.088 120.400 0.054 0.000 2.074 97 K HA -0.197 4.123 4.320 0.000 0.000 0.209 97 K C 2.184 178.794 176.600 0.017 0.000 1.048 97 K CA 1.992 58.268 56.287 -0.018 0.000 0.926 97 K CB -0.317 32.127 32.500 -0.094 0.000 0.713 97 K HN 0.263 nan 8.250 nan 0.000 0.444 98 Y N 1.252 121.716 120.300 0.273 0.000 2.242 98 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 98 Y C 2.231 178.219 175.900 0.147 0.000 1.137 98 Y CA 0.850 59.100 58.100 0.249 0.000 1.181 98 Y CB 0.092 38.769 38.460 0.362 0.000 0.989 98 Y HN 0.154 nan 8.280 nan 0.000 0.527 99 E N -0.013 120.367 120.200 0.301 0.000 2.204 99 E HA -0.184 4.166 4.350 0.000 0.000 0.194 99 E C 1.272 177.939 176.600 0.112 0.000 0.989 99 E CA 1.159 57.652 56.400 0.154 0.000 0.824 99 E CB -0.072 29.754 29.700 0.210 0.000 0.756 99 E HN 0.512 nan 8.360 nan 0.000 0.477 100 D N 0.392 120.858 120.400 0.111 0.000 2.149 100 D HA -0.105 4.535 4.640 0.000 0.000 0.201 100 D C 1.882 178.216 176.300 0.058 0.000 0.972 100 D CA 0.655 54.694 54.000 0.065 0.000 0.835 100 D CB -0.139 40.685 40.800 0.041 0.000 0.966 100 D HN 0.056 nan 8.370 nan 0.000 0.476 101 R N 0.739 121.284 120.500 0.075 0.000 2.092 101 R HA -0.063 4.277 4.340 0.000 0.000 0.231 101 R C 2.013 178.380 176.300 0.112 0.000 1.119 101 R CA 1.296 57.419 56.100 0.039 0.000 0.970 101 R CB -0.012 30.257 30.300 -0.051 0.000 0.864 101 R HN 0.078 nan 8.270 nan 0.000 0.440 102 A N 1.321 124.242 122.820 0.167 0.000 1.841 102 A HA -0.152 4.168 4.320 0.000 0.000 0.214 102 A C 1.966 179.587 177.584 0.061 0.000 1.195 102 A CA 1.540 53.654 52.037 0.129 0.000 0.611 102 A CB -0.408 18.607 19.000 0.024 0.000 0.835 102 A HN 0.313 nan 8.150 nan 0.000 0.443 103 K N -0.277 120.148 120.400 0.043 0.000 2.059 103 K HA -0.199 4.121 4.320 0.000 0.000 0.212 103 K C 2.282 178.899 176.600 0.028 0.000 1.050 103 K CA 1.367 57.671 56.287 0.028 0.000 0.927 103 K CB -0.444 32.074 32.500 0.029 0.000 0.714 103 K HN 0.456 nan 8.250 nan 0.000 0.447 104 A N 1.427 124.267 122.820 0.032 0.000 1.917 104 A HA -0.211 4.109 4.320 0.000 0.000 0.219 104 A C 2.300 179.901 177.584 0.028 0.000 1.182 104 A CA 2.123 54.174 52.037 0.024 0.000 0.633 104 A CB -0.742 18.268 19.000 0.017 0.000 0.819 104 A HN 0.402 nan 8.150 nan 0.000 0.448 105 A N -2.494 120.352 122.820 0.044 0.000 2.209 105 A HA 0.371 4.691 4.320 0.000 0.000 0.212 105 A C 1.956 179.557 177.584 0.028 0.000 1.158 105 A CA 1.440 53.506 52.037 0.048 0.000 0.742 105 A CB -0.748 18.304 19.000 0.086 0.000 0.790 105 A HN 1.921 nan 8.150 nan 0.000 0.472 106 G N -1.250 107.562 108.800 0.020 0.000 2.253 106 G HA2 -0.180 3.780 3.960 0.000 0.000 0.209 106 G HA3 -0.180 3.780 3.960 0.000 0.000 0.209 106 G C 0.183 175.083 174.900 0.001 0.000 0.997 106 G CA -0.124 44.982 45.100 0.009 0.000 0.640 106 G HN 0.433 nan 8.290 nan 0.000 0.496 107 I N 2.542 123.110 120.570 -0.003 0.000 2.578 107 I HA 0.276 4.447 4.170 0.000 0.000 0.286 107 I C 0.850 176.957 176.117 -0.016 0.000 1.126 107 I CA -0.135 61.151 61.300 -0.023 0.000 1.380 107 I CB 0.882 38.855 38.000 -0.045 0.000 1.408 107 I HN -0.053 nan 8.210 nan 0.000 0.532 108 V N 8.092 127.998 119.914 -0.014 0.000 2.607 108 V HA 0.453 4.573 4.120 0.000 0.000 0.289 108 V C 0.551 176.644 176.094 -0.002 0.000 1.053 108 V CA -0.446 61.852 62.300 -0.003 0.000 0.996 108 V CB 0.872 32.694 31.823 -0.001 0.000 0.995 108 V HN 0.693 nan 8.190 nan 0.000 0.476 109 I N 0.000 120.577 120.570 0.012 0.000 2.984 109 I HA 0.000 4.170 4.170 0.000 0.000 0.288 109 I CA 0.000 61.316 61.300 0.026 0.000 1.566 109 I CB 0.000 38.014 38.000 0.024 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494