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 3l7h_1_D DATA FIRST_RESID 5 DATA SEQUENCE VEETLKRIQS HKGVVGTIVV NNEGIPVKST LDNTTTVQYA GLMSQLADKA DATA SEQUENCE RSVVRDLDPS NDMTFLRVRS KKHEIMVAPD KDFILIVIQN 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.006 176.094 -0.147 0.000 1.182 5 V CA 0.000 62.164 62.300 -0.227 0.000 1.235 5 V CB 0.000 31.598 31.823 -0.374 0.000 1.184 6 E N 1.645 121.784 120.200 -0.102 0.000 2.110 6 E HA -0.266 4.084 4.350 0.000 0.000 0.193 6 E C 1.543 178.110 176.600 -0.055 0.000 0.988 6 E CA 2.158 58.516 56.400 -0.071 0.000 0.804 6 E CB -0.033 29.635 29.700 -0.053 0.000 0.745 6 E HN 0.692 nan 8.360 nan 0.000 0.458 7 E N 0.940 121.111 120.200 -0.047 0.000 2.031 7 E HA -0.102 4.248 4.350 0.000 0.000 0.193 7 E C 2.248 178.830 176.600 -0.030 0.000 0.994 7 E CA 2.157 58.539 56.400 -0.031 0.000 0.800 7 E CB -0.648 29.039 29.700 -0.022 0.000 0.752 7 E HN 0.311 nan 8.360 nan 0.000 0.447 8 T N 1.986 116.515 114.554 -0.042 0.000 2.607 8 T HA -0.181 4.169 4.350 0.000 0.000 0.267 8 T C 1.644 176.323 174.700 -0.034 0.000 1.049 8 T CA 1.149 63.228 62.100 -0.036 0.000 1.162 8 T CB -0.379 68.456 68.868 -0.054 0.000 0.863 8 T HN 0.024 nan 8.240 nan 0.000 0.424 9 L N 1.968 123.158 121.223 -0.055 0.000 1.971 9 L HA -0.147 4.193 4.340 0.000 0.000 0.215 9 L C 2.442 179.294 176.870 -0.030 0.000 1.072 9 L CA 2.093 56.904 54.840 -0.049 0.000 0.758 9 L CB -1.137 40.884 42.059 -0.063 0.000 0.889 9 L HN 0.274 nan 8.230 nan 0.000 0.433 10 K N -0.116 120.267 120.400 -0.028 0.000 2.074 10 K HA -0.274 4.046 4.320 0.000 0.000 0.209 10 K C 2.269 178.868 176.600 -0.003 0.000 1.048 10 K CA 2.045 58.322 56.287 -0.016 0.000 0.926 10 K CB -0.276 32.213 32.500 -0.018 0.000 0.713 10 K HN 0.387 nan 8.250 nan 0.000 0.444 11 R N 0.348 120.849 120.500 0.001 0.000 2.075 11 R HA -0.085 4.255 4.340 0.000 0.000 0.232 11 R C 2.164 178.489 176.300 0.041 0.000 1.126 11 R CA 1.258 57.369 56.100 0.018 0.000 0.963 11 R CB -0.082 30.229 30.300 0.019 0.000 0.858 11 R HN 0.207 nan 8.270 nan 0.000 0.435 12 I N 1.066 121.654 120.570 0.030 0.000 2.406 12 I HA -0.144 4.027 4.170 0.000 0.000 0.249 12 I C 2.232 178.378 176.117 0.048 0.000 1.122 12 I CA 1.002 62.328 61.300 0.043 0.000 1.431 12 I CB -0.958 37.048 38.000 0.011 0.000 1.087 12 I HN 0.287 nan 8.210 nan 0.000 0.424 13 Q N 1.352 121.164 119.800 0.020 0.000 2.291 13 Q HA -0.125 4.215 4.340 0.000 0.000 0.205 13 Q C 2.134 178.155 176.000 0.035 0.000 0.970 13 Q CA 1.609 57.419 55.803 0.012 0.000 0.876 13 Q CB -0.298 28.434 28.738 -0.011 0.000 0.935 13 Q HN 0.536 nan 8.270 nan 0.000 0.455 14 S N -1.137 114.590 115.700 0.045 0.000 2.593 14 S HA 0.001 4.472 4.470 0.000 0.000 0.217 14 S C 0.559 175.196 174.600 0.061 0.000 0.966 14 S CA -0.471 57.752 58.200 0.037 0.000 0.914 14 S CB -0.285 62.925 63.200 0.018 0.000 0.776 14 S HN 0.405 nan 8.310 nan 0.000 0.523 15 H N 3.059 122.128 119.070 -0.002 0.000 2.767 15 H HA 0.309 4.865 4.556 0.000 0.000 0.316 15 H C -0.168 175.162 175.328 0.003 0.000 1.059 15 H CA 0.022 56.072 56.048 0.004 0.000 1.461 15 H CB 0.464 30.232 29.762 0.010 0.000 1.475 15 H HN 0.307 nan 8.280 nan 0.000 0.531 16 K N 2.525 122.968 120.400 0.072 0.000 2.586 16 K HA -0.074 4.246 4.320 0.000 0.000 0.280 16 K C 1.187 177.924 176.600 0.227 0.000 0.972 16 K CA 1.228 57.584 56.287 0.116 0.000 1.040 16 K CB 0.165 32.679 32.500 0.023 0.000 0.870 16 K HN 0.977 nan 8.250 nan 0.000 0.497 17 G N 0.852 109.721 108.800 0.115 0.000 2.245 17 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 17 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 17 G C 0.248 175.182 174.900 0.056 0.000 0.985 17 G CA 0.247 45.397 45.100 0.084 0.000 0.625 17 G HN 0.443 nan 8.290 nan 0.000 0.536 18 V N 0.739 120.690 119.914 0.062 0.000 2.572 18 V HA 0.364 4.484 4.120 0.000 0.000 0.291 18 V C 1.513 177.604 176.094 -0.004 0.000 1.039 18 V CA 0.590 62.896 62.300 0.010 0.000 1.055 18 V CB 1.611 33.440 31.823 0.009 0.000 0.969 18 V HN 0.146 nan 8.190 nan 0.000 0.482 19 V N 3.518 123.411 119.914 -0.035 0.000 3.455 19 V HA 0.487 4.607 4.120 0.000 0.000 0.250 19 V C 0.840 176.882 176.094 -0.087 0.000 1.230 19 V CA 1.185 63.455 62.300 -0.049 0.000 1.105 19 V CB 0.779 32.575 31.823 -0.044 0.000 0.850 19 V HN 0.968 nan 8.190 nan 0.000 0.461 20 G N -1.029 107.701 108.800 -0.117 0.000 2.703 20 G HA2 0.571 4.532 3.960 0.000 0.000 0.294 20 G HA3 0.571 4.532 3.960 0.000 0.000 0.294 20 G C -1.280 173.540 174.900 -0.133 0.000 1.451 20 G CA -0.192 44.822 45.100 -0.143 0.000 0.869 20 G HN -0.076 nan 8.290 nan 0.000 0.516 21 T N 0.546 115.032 114.554 -0.113 0.000 2.912 21 T HA 0.708 5.058 4.350 0.000 0.000 0.299 21 T C -0.658 173.990 174.700 -0.086 0.000 1.052 21 T CA -0.308 61.738 62.100 -0.090 0.000 0.996 21 T CB 1.500 70.330 68.868 -0.062 0.000 1.070 21 T HN 0.501 nan 8.240 nan 0.000 0.465 22 I N 1.750 122.279 120.570 -0.069 0.000 2.656 22 I HA 0.522 4.692 4.170 0.000 0.000 0.292 22 I C -1.039 175.058 176.117 -0.034 0.000 1.144 22 I CA -1.170 60.100 61.300 -0.050 0.000 1.038 22 I CB 2.416 40.396 38.000 -0.034 0.000 1.244 22 I HN 0.271 nan 8.210 nan 0.000 0.420 23 V N 6.313 126.205 119.914 -0.037 0.000 2.448 23 V HA 0.495 4.615 4.120 0.000 0.000 0.295 23 V C -0.210 175.901 176.094 0.028 0.000 1.025 23 V CA -0.662 61.623 62.300 -0.025 0.000 0.859 23 V CB 2.017 33.766 31.823 -0.124 0.000 0.988 23 V HN 0.411 nan 8.190 nan 0.000 0.431 24 V N 4.829 124.806 119.914 0.105 0.000 2.628 24 V HA 0.502 4.622 4.120 0.000 0.000 0.306 24 V C 0.000 176.250 176.094 0.259 0.000 1.045 24 V CA -0.839 61.540 62.300 0.133 0.000 0.905 24 V CB 2.151 34.019 31.823 0.075 0.000 0.997 24 V HN 1.057 nan 8.190 nan 0.000 0.436 25 N N 3.044 121.886 118.700 0.237 0.000 2.405 25 N HA 0.118 4.858 4.740 0.000 0.000 0.269 25 N C 0.753 176.262 175.510 -0.002 0.000 1.249 25 N CA -0.462 52.684 53.050 0.161 0.000 0.974 25 N CB -0.003 38.583 38.487 0.164 0.000 1.204 25 N HN 0.573 nan 8.380 nan 0.000 0.565 26 N N -0.964 117.666 118.700 -0.116 0.000 2.520 26 N HA -0.162 4.578 4.740 0.000 0.000 0.185 26 N C -0.050 175.431 175.510 -0.048 0.000 1.068 26 N CA 1.009 54.002 53.050 -0.095 0.000 0.911 26 N CB -0.377 38.028 38.487 -0.138 0.000 0.961 26 N HN 0.782 nan 8.380 nan 0.000 0.446 27 E N -0.973 119.211 120.200 -0.028 0.000 2.476 27 E HA 0.228 4.578 4.350 0.000 0.000 0.196 27 E C 0.488 177.090 176.600 0.004 0.000 1.029 27 E CA 0.124 56.518 56.400 -0.011 0.000 0.896 27 E CB 0.028 29.724 29.700 -0.006 0.000 1.012 27 E HN 0.474 nan 8.360 nan 0.000 0.475 28 G N 1.787 110.594 108.800 0.012 0.000 2.159 28 G HA2 -0.234 3.726 3.960 0.000 0.000 0.256 28 G HA3 -0.234 3.726 3.960 0.000 0.000 0.256 28 G C 0.228 175.147 174.900 0.032 0.000 0.977 28 G CA -0.170 44.942 45.100 0.021 0.000 0.652 28 G HN 0.197 nan 8.290 nan 0.000 0.531 29 I N 1.520 122.115 120.570 0.042 0.000 2.352 29 I HA 0.291 4.461 4.170 0.000 0.000 0.290 29 I C -2.037 174.117 176.117 0.061 0.000 1.036 29 I CA -3.399 57.929 61.300 0.046 0.000 1.336 29 I CB 0.429 38.458 38.000 0.048 0.000 1.407 29 I HN -0.158 nan 8.210 nan 0.000 0.497 30 P HA 0.011 nan 4.420 nan 0.000 0.260 30 P C 1.148 178.465 177.300 0.028 0.000 1.207 30 P CA 0.078 63.199 63.100 0.035 0.000 0.780 30 P CB 0.415 32.128 31.700 0.021 0.000 0.789 31 V N 1.225 121.154 119.914 0.025 0.000 2.725 31 V HA 0.177 4.297 4.120 0.000 0.000 0.247 31 V C 0.663 176.723 176.094 -0.056 0.000 1.058 31 V CA 1.270 63.562 62.300 -0.013 0.000 1.080 31 V CB -0.542 31.264 31.823 -0.028 0.000 0.713 31 V HN 0.269 nan 8.190 nan 0.000 0.465 32 K N 0.333 120.694 120.400 -0.065 0.000 2.525 32 K HA 0.701 5.021 4.320 0.000 0.000 0.254 32 K C -1.391 175.176 176.600 -0.056 0.000 0.934 32 K CA 0.098 56.344 56.287 -0.068 0.000 0.802 32 K CB 2.404 34.845 32.500 -0.099 0.000 1.295 32 K HN 0.319 nan 8.250 nan 0.000 0.433 33 S N -0.131 115.539 115.700 -0.050 0.000 2.541 33 S HA 0.337 4.808 4.470 0.000 0.000 0.271 33 S C 0.433 174.999 174.600 -0.057 0.000 1.133 33 S CA -0.276 57.892 58.200 -0.054 0.000 0.876 33 S CB 1.274 64.447 63.200 -0.045 0.000 1.105 33 S HN 0.631 nan 8.310 nan 0.000 0.470 34 T N 1.700 116.212 114.554 -0.070 0.000 3.107 34 T HA 0.389 4.739 4.350 0.000 0.000 0.249 34 T C 0.616 175.272 174.700 -0.075 0.000 1.096 34 T CA 0.032 62.092 62.100 -0.067 0.000 1.012 34 T CB -0.460 68.366 68.868 -0.071 0.000 0.977 34 T HN 0.416 nan 8.240 nan 0.000 0.527 35 L N 1.952 123.123 121.223 -0.087 0.000 2.376 35 L HA 0.568 4.909 4.340 0.000 0.000 0.267 35 L C 0.196 177.036 176.870 -0.049 0.000 1.035 35 L CA -1.422 53.365 54.840 -0.088 0.000 0.800 35 L CB 0.784 42.759 42.059 -0.141 0.000 1.290 35 L HN 0.210 nan 8.230 nan 0.000 0.462 36 D N -1.206 119.175 120.400 -0.032 0.000 2.398 36 D HA -0.010 4.630 4.640 0.000 0.000 0.247 36 D C 0.448 176.746 176.300 -0.002 0.000 1.227 36 D CA -0.431 53.561 54.000 -0.013 0.000 0.980 36 D CB 0.415 41.212 40.800 -0.005 0.000 1.106 36 D HN 0.373 nan 8.370 nan 0.000 0.493 37 N N -1.236 117.466 118.700 0.004 0.000 2.188 37 N HA -0.148 4.592 4.740 0.000 0.000 0.184 37 N C 1.632 177.156 175.510 0.023 0.000 1.018 37 N CA 1.998 55.054 53.050 0.011 0.000 0.858 37 N CB -0.436 38.056 38.487 0.008 0.000 0.989 37 N HN 0.665 nan 8.380 nan 0.000 0.426 38 T N -3.926 110.643 114.554 0.026 0.000 2.942 38 T HA 0.010 4.360 4.350 0.000 0.000 0.265 38 T C 1.866 176.604 174.700 0.063 0.000 1.062 38 T CA 1.374 63.496 62.100 0.036 0.000 1.139 38 T CB -0.742 68.143 68.868 0.029 0.000 0.883 38 T HN -0.009 nan 8.240 nan 0.000 0.468 39 T N 2.338 116.936 114.554 0.073 0.000 2.708 39 T HA -0.090 4.260 4.350 0.000 0.000 0.266 39 T C 2.220 177.028 174.700 0.180 0.000 1.037 39 T CA 1.919 64.102 62.100 0.139 0.000 1.146 39 T CB -0.983 67.937 68.868 0.086 0.000 0.865 39 T HN 0.496 nan 8.240 nan 0.000 0.435 40 T N 2.097 116.697 114.554 0.076 0.000 2.720 40 T HA -0.108 4.243 4.350 0.000 0.000 0.268 40 T C 2.169 176.928 174.700 0.098 0.000 1.037 40 T CA 1.007 63.147 62.100 0.066 0.000 1.144 40 T CB -0.660 68.219 68.868 0.017 0.000 0.864 40 T HN 0.142 nan 8.240 nan 0.000 0.444 41 V N 1.587 121.545 119.914 0.074 0.000 2.255 41 V HA -0.217 3.903 4.120 0.000 0.000 0.247 41 V C 2.823 178.954 176.094 0.062 0.000 1.051 41 V CA 1.639 63.973 62.300 0.056 0.000 1.018 41 V CB -0.604 31.241 31.823 0.036 0.000 0.641 41 V HN 0.414 nan 8.190 nan 0.000 0.445 42 Q N -1.042 118.804 119.800 0.076 0.000 2.050 42 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 42 Q C 2.127 178.118 176.000 -0.016 0.000 0.980 42 Q CA 1.992 57.805 55.803 0.015 0.000 0.840 42 Q CB -0.663 28.068 28.738 -0.012 0.000 0.898 42 Q HN 0.729 nan 8.270 nan 0.000 0.424 43 Y N 0.702 120.994 120.300 -0.014 0.000 2.181 43 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 43 Y C 2.437 178.322 175.900 -0.025 0.000 1.146 43 Y CA 1.322 59.408 58.100 -0.024 0.000 1.164 43 Y CB -0.554 37.883 38.460 -0.040 0.000 0.982 43 Y HN 0.155 nan 8.280 nan 0.000 0.515 44 A N -0.213 122.691 122.820 0.139 0.000 1.873 44 A HA -0.067 4.254 4.320 0.000 0.000 0.215 44 A C 2.550 180.154 177.584 0.033 0.000 1.186 44 A CA 1.715 53.793 52.037 0.069 0.000 0.616 44 A CB -1.457 17.575 19.000 0.054 0.000 0.823 44 A HN 0.461 nan 8.150 nan 0.000 0.442 45 G N -0.303 108.510 108.800 0.022 0.000 2.404 45 G HA2 -0.109 3.851 3.960 0.000 0.000 0.215 45 G HA3 -0.109 3.851 3.960 0.000 0.000 0.215 45 G C 1.578 176.469 174.900 -0.015 0.000 1.174 45 G CA 0.973 46.074 45.100 0.002 0.000 0.780 45 G HN 0.398 nan 8.290 nan 0.000 0.537 46 L N 0.040 121.241 121.223 -0.036 0.000 2.056 46 L HA -0.024 4.317 4.340 0.000 0.000 0.207 46 L C 3.027 179.871 176.870 -0.044 0.000 1.078 46 L CA 0.607 55.413 54.840 -0.057 0.000 0.749 46 L CB -0.252 41.742 42.059 -0.108 0.000 0.901 46 L HN 0.138 nan 8.230 nan 0.000 0.433 47 M N -1.018 118.563 119.600 -0.033 0.000 2.229 47 M HA -0.134 4.346 4.480 0.000 0.000 0.264 47 M C 2.458 178.747 176.300 -0.018 0.000 1.063 47 M CA 1.367 56.655 55.300 -0.020 0.000 1.114 47 M CB -1.102 31.500 32.600 0.003 0.000 1.387 47 M HN 0.110 nan 8.290 nan 0.000 0.420 48 S N 0.285 115.978 115.700 -0.011 0.000 2.402 48 S HA -0.118 4.352 4.470 0.000 0.000 0.229 48 S C 1.890 176.482 174.600 -0.014 0.000 1.021 48 S CA 0.887 59.081 58.200 -0.011 0.000 0.974 48 S CB -0.088 63.110 63.200 -0.003 0.000 0.800 48 S HN 0.526 nan 8.310 nan 0.000 0.484 49 Q N 0.346 120.136 119.800 -0.016 0.000 2.020 49 Q HA -0.107 4.234 4.340 0.000 0.000 0.202 49 Q C 2.259 178.249 176.000 -0.017 0.000 0.982 49 Q CA 1.224 57.017 55.803 -0.016 0.000 0.838 49 Q CB -0.375 28.352 28.738 -0.019 0.000 0.899 49 Q HN 0.362 nan 8.270 nan 0.000 0.423 50 L N 0.839 122.049 121.223 -0.020 0.000 2.012 50 L HA -0.156 4.184 4.340 0.000 0.000 0.210 50 L C 2.183 179.042 176.870 -0.018 0.000 1.073 50 L CA 2.214 57.043 54.840 -0.019 0.000 0.748 50 L CB -0.875 41.171 42.059 -0.021 0.000 0.891 50 L HN 0.148 nan 8.230 nan 0.000 0.431 51 A N -0.852 121.954 122.820 -0.023 0.000 1.933 51 A HA -0.283 4.037 4.320 0.000 0.000 0.218 51 A C 2.081 179.655 177.584 -0.016 0.000 1.175 51 A CA 1.879 53.901 52.037 -0.025 0.000 0.628 51 A CB -1.018 17.962 19.000 -0.034 0.000 0.814 51 A HN 0.633 nan 8.150 nan 0.000 0.444 52 D N -0.781 119.610 120.400 -0.014 0.000 2.144 52 D HA -0.176 4.464 4.640 0.000 0.000 0.200 52 D C 1.932 178.227 176.300 -0.008 0.000 0.978 52 D CA 1.583 55.576 54.000 -0.011 0.000 0.833 52 D CB -0.031 40.763 40.800 -0.010 0.000 0.961 52 D HN 0.234 nan 8.370 nan 0.000 0.470 53 K N 0.729 121.124 120.400 -0.009 0.000 2.026 53 K HA -0.000 4.320 4.320 0.000 0.000 0.208 53 K C 1.936 178.534 176.600 -0.003 0.000 1.048 53 K CA 1.684 57.967 56.287 -0.006 0.000 0.929 53 K CB -1.017 31.479 32.500 -0.007 0.000 0.713 53 K HN 0.141 nan 8.250 nan 0.000 0.439 54 A N 0.730 123.548 122.820 -0.003 0.000 1.917 54 A HA -0.239 4.082 4.320 0.000 0.000 0.219 54 A C 2.302 179.889 177.584 0.003 0.000 1.182 54 A CA 2.206 54.244 52.037 0.001 0.000 0.633 54 A CB -0.647 18.354 19.000 -0.000 0.000 0.819 54 A HN 0.421 nan 8.150 nan 0.000 0.448 55 R N -0.484 120.016 120.500 0.000 0.000 2.073 55 R HA -0.083 4.257 4.340 0.000 0.000 0.234 55 R C 2.477 178.778 176.300 0.002 0.000 1.134 55 R CA 1.785 57.886 56.100 0.002 0.000 0.952 55 R CB -0.376 29.923 30.300 -0.002 0.000 0.850 55 R HN 0.472 nan 8.270 nan 0.000 0.433 56 S N -0.441 115.259 115.700 -0.000 0.000 2.368 56 S HA -0.114 4.356 4.470 0.000 0.000 0.225 56 S C 1.859 176.460 174.600 0.002 0.000 1.030 56 S CA 1.312 59.512 58.200 -0.000 0.000 0.999 56 S CB -0.137 63.062 63.200 -0.002 0.000 0.844 56 S HN 0.150 nan 8.310 nan 0.000 0.459 57 V N 1.399 121.314 119.914 0.003 0.000 2.295 57 V HA -0.151 3.969 4.120 0.000 0.000 0.246 57 V C 2.307 178.405 176.094 0.006 0.000 1.049 57 V CA 1.484 63.786 62.300 0.004 0.000 1.024 57 V CB -0.683 31.142 31.823 0.005 0.000 0.648 57 V HN 0.329 nan 8.190 nan 0.000 0.447 58 V N -0.097 119.822 119.914 0.008 0.000 2.252 58 V HA -0.275 3.845 4.120 0.000 0.000 0.249 58 V C 2.684 178.783 176.094 0.008 0.000 1.056 58 V CA 2.012 64.318 62.300 0.011 0.000 1.022 58 V CB -0.823 31.009 31.823 0.015 0.000 0.641 58 V HN 0.434 nan 8.190 nan 0.000 0.445 59 R N -0.107 120.397 120.500 0.006 0.000 2.120 59 R HA -0.130 4.211 4.340 0.000 0.000 0.234 59 R C 1.960 178.262 176.300 0.004 0.000 1.123 59 R CA 1.348 57.451 56.100 0.005 0.000 0.975 59 R CB -0.868 29.433 30.300 0.003 0.000 0.866 59 R HN 0.549 nan 8.270 nan 0.000 0.446 60 D N 0.540 120.942 120.400 0.003 0.000 2.144 60 D HA -0.073 4.567 4.640 0.000 0.000 0.200 60 D C 2.002 178.304 176.300 0.003 0.000 0.978 60 D CA 0.807 54.809 54.000 0.003 0.000 0.833 60 D CB -0.013 40.788 40.800 0.002 0.000 0.961 60 D HN 0.163 nan 8.370 nan 0.000 0.470 61 L N -0.525 120.701 121.223 0.005 0.000 2.240 61 L HA -0.001 4.339 4.340 0.000 0.000 0.211 61 L C 0.266 177.139 176.870 0.005 0.000 1.106 61 L CA 0.592 55.435 54.840 0.005 0.000 0.793 61 L CB 0.253 42.316 42.059 0.007 0.000 0.927 61 L HN -0.089 nan 8.230 nan 0.000 0.446 62 D N -1.286 119.118 120.400 0.005 0.000 2.296 62 D HA 0.077 4.717 4.640 0.000 0.000 0.224 62 D C -2.173 174.130 176.300 0.005 0.000 1.324 62 D CA -1.169 52.834 54.000 0.005 0.000 0.940 62 D CB 1.272 42.075 40.800 0.006 0.000 1.492 62 D HN -0.241 nan 8.370 nan 0.000 0.531 63 P HA -0.097 nan 4.420 nan 0.000 0.228 63 P C 0.868 178.170 177.300 0.003 0.000 1.151 63 P CA 0.613 63.715 63.100 0.003 0.000 0.770 63 P CB 0.191 31.892 31.700 0.002 0.000 0.786 64 S N -2.784 112.918 115.700 0.004 0.000 2.548 64 S HA 0.052 4.522 4.470 0.000 0.000 0.215 64 S C 0.913 175.516 174.600 0.006 0.000 0.976 64 S CA -0.352 57.851 58.200 0.004 0.000 0.908 64 S CB -0.678 62.524 63.200 0.004 0.000 0.781 64 S HN 0.025 nan 8.310 nan 0.000 0.519 65 N N 1.583 120.287 118.700 0.007 0.000 2.477 65 N HA 0.435 5.175 4.740 0.000 0.000 0.284 65 N C -1.734 173.782 175.510 0.011 0.000 1.182 65 N CA -0.342 52.714 53.050 0.010 0.000 0.949 65 N CB 1.224 39.717 38.487 0.011 0.000 1.204 65 N HN 0.103 nan 8.380 nan 0.000 0.526 66 D N 1.113 121.523 120.400 0.015 0.000 2.947 66 D HA 0.141 4.781 4.640 0.000 0.000 0.224 66 D C -0.583 175.733 176.300 0.025 0.000 1.230 66 D CA -0.407 53.603 54.000 0.017 0.000 0.871 66 D CB 2.004 42.813 40.800 0.015 0.000 1.671 66 D HN 0.496 nan 8.370 nan 0.000 0.507 67 M N 1.415 121.031 119.600 0.026 0.000 2.238 67 M HA 0.120 4.601 4.480 0.000 0.000 0.347 67 M C 0.879 177.210 176.300 0.052 0.000 1.173 67 M CA 0.536 55.859 55.300 0.039 0.000 1.147 67 M CB 0.808 33.425 32.600 0.028 0.000 1.547 67 M HN 0.483 nan 8.290 nan 0.000 0.455 68 T N 1.497 116.104 114.554 0.087 0.000 2.954 68 T HA 0.310 4.660 4.350 0.000 0.000 0.252 68 T C -0.207 174.627 174.700 0.223 0.000 0.983 68 T CA -0.254 61.919 62.100 0.122 0.000 0.941 68 T CB 0.229 69.163 68.868 0.110 0.000 1.141 68 T HN 0.589 nan 8.240 nan 0.000 0.500 69 F N 0.495 120.449 119.950 0.007 0.000 2.688 69 F HA 0.649 5.177 4.527 0.000 0.000 0.308 69 F C -2.435 173.369 175.800 0.007 0.000 1.117 69 F CA -1.463 56.542 58.000 0.007 0.000 0.976 69 F CB 2.028 41.032 39.000 0.006 0.000 1.291 69 F HN 0.090 nan 8.300 nan 0.000 0.439 70 L N 5.318 126.411 121.223 -0.215 0.000 2.410 70 L HA 0.690 5.030 4.340 0.000 0.000 0.270 70 L C -1.487 175.306 176.870 -0.129 0.000 0.983 70 L CA -0.488 54.302 54.840 -0.083 0.000 0.822 70 L CB 2.003 44.001 42.059 -0.102 0.000 1.285 70 L HN 0.673 nan 8.230 nan 0.000 0.409 71 R N 3.391 123.921 120.500 0.049 0.000 2.513 71 R HA 0.747 5.087 4.340 0.000 0.000 0.301 71 R C -1.647 174.685 176.300 0.054 0.000 0.968 71 R CA -0.801 55.339 56.100 0.067 0.000 0.872 71 R CB 2.535 32.947 30.300 0.188 0.000 1.177 71 R HN 0.457 nan 8.270 nan 0.000 0.444 72 V N 4.222 124.162 119.914 0.044 0.000 2.378 72 V HA 0.446 4.566 4.120 0.000 0.000 0.288 72 V C -0.616 175.524 176.094 0.077 0.000 1.016 72 V CA -0.663 61.669 62.300 0.052 0.000 0.840 72 V CB 1.423 33.272 31.823 0.042 0.000 0.994 72 V HN 0.670 nan 8.190 nan 0.000 0.431 73 R N 4.656 125.195 120.500 0.066 0.000 2.407 73 R HA 0.755 5.095 4.340 0.000 0.000 0.303 73 R C -0.193 176.134 176.300 0.046 0.000 0.981 73 R CA 0.057 56.197 56.100 0.068 0.000 0.905 73 R CB 1.610 31.942 30.300 0.053 0.000 1.099 73 R HN 0.906 nan 8.270 nan 0.000 0.459 74 S N 2.017 117.736 115.700 0.032 0.000 2.704 74 S HA 0.321 4.791 4.470 0.000 0.000 0.296 74 S C 0.412 174.979 174.600 -0.054 0.000 1.138 74 S CA -1.057 57.126 58.200 -0.028 0.000 0.875 74 S CB 1.850 64.993 63.200 -0.095 0.000 1.151 74 S HN 0.672 nan 8.310 nan 0.000 0.500 75 K N 0.696 121.053 120.400 -0.072 0.000 2.103 75 K HA -0.062 4.258 4.320 0.000 0.000 0.207 75 K C 1.671 178.218 176.600 -0.089 0.000 1.048 75 K CA 1.314 57.564 56.287 -0.063 0.000 0.930 75 K CB -0.254 32.214 32.500 -0.053 0.000 0.716 75 K HN 0.501 nan 8.250 nan 0.000 0.444 76 K N -0.254 120.030 120.400 -0.192 0.000 2.186 76 K HA -0.037 4.283 4.320 0.000 0.000 0.202 76 K C 0.357 176.879 176.600 -0.131 0.000 1.052 76 K CA 0.880 57.038 56.287 -0.215 0.000 0.965 76 K CB 0.173 32.493 32.500 -0.301 0.000 0.746 76 K HN 0.376 nan 8.250 nan 0.000 0.457 77 H N -2.552 116.540 119.070 0.036 0.000 2.917 77 H HA 0.411 4.967 4.556 0.000 0.000 0.269 77 H C -1.548 173.801 175.328 0.037 0.000 1.488 77 H CA -1.240 54.830 56.048 0.037 0.000 1.173 77 H CB 0.815 30.605 29.762 0.047 0.000 1.868 77 H HN -0.124 nan 8.280 nan 0.000 0.600 78 E N 0.333 120.693 120.200 0.266 0.000 2.288 78 E HA 0.625 4.976 4.350 0.000 0.000 0.268 78 E C -1.384 175.276 176.600 0.100 0.000 0.885 78 E CA -0.900 55.602 56.400 0.171 0.000 0.767 78 E CB 2.062 31.823 29.700 0.101 0.000 1.220 78 E HN 0.527 nan 8.360 nan 0.000 0.427 79 I N 4.217 124.833 120.570 0.078 0.000 2.466 79 I HA 0.347 4.517 4.170 0.000 0.000 0.289 79 I C -0.358 175.745 176.117 -0.023 0.000 1.026 79 I CA -0.656 60.648 61.300 0.006 0.000 1.078 79 I CB 1.690 39.705 38.000 0.024 0.000 1.249 79 I HN 0.422 nan 8.210 nan 0.000 0.429 80 M N 5.970 125.523 119.600 -0.077 0.000 2.436 80 M HA 0.624 5.104 4.480 0.000 0.000 0.331 80 M C -1.019 175.116 176.300 -0.276 0.000 1.135 80 M CA -1.016 54.160 55.300 -0.206 0.000 0.987 80 M CB 2.491 34.989 32.600 -0.170 0.000 1.687 80 M HN 0.178 nan 8.290 nan 0.000 0.445 81 V N 1.997 121.660 119.914 -0.417 0.000 2.443 81 V HA 0.700 4.820 4.120 0.000 0.000 0.293 81 V C -0.469 175.328 176.094 -0.495 0.000 1.021 81 V CA -0.688 61.421 62.300 -0.318 0.000 0.848 81 V CB 1.508 33.221 31.823 -0.185 0.000 0.998 81 V HN 0.956 nan 8.190 nan 0.000 0.424 82 A N 6.651 129.266 122.820 -0.342 0.000 2.586 82 A HA 0.766 5.086 4.320 0.000 0.000 0.320 82 A C -2.790 174.756 177.584 -0.063 0.000 1.281 82 A CA -1.598 50.278 52.037 -0.268 0.000 0.775 82 A CB 0.900 19.838 19.000 -0.103 0.000 1.122 82 A HN 0.595 nan 8.150 nan 0.000 0.470 83 P HA 0.133 nan 4.420 nan 0.000 0.264 83 P C -0.868 176.456 177.300 0.039 0.000 1.537 83 P CA 0.557 63.660 63.100 0.004 0.000 1.189 83 P CB 0.131 31.831 31.700 0.001 0.000 1.687 84 D N 3.471 123.905 120.400 0.056 0.000 2.427 84 D HA 0.185 4.825 4.640 0.000 0.000 0.226 84 D C 0.420 176.765 176.300 0.074 0.000 1.076 84 D CA -0.530 53.516 54.000 0.077 0.000 0.849 84 D CB 0.404 41.261 40.800 0.095 0.000 1.052 84 D HN 0.011 nan 8.370 nan 0.000 0.515 85 K N 2.315 122.743 120.400 0.046 0.000 1.795 85 K HA -0.297 4.023 4.320 0.000 0.000 0.138 85 K C 0.436 177.018 176.600 -0.030 0.000 1.027 85 K CA 1.688 57.990 56.287 0.024 0.000 0.303 85 K CB -1.272 31.259 32.500 0.052 0.000 0.699 85 K HN 0.388 nan 8.250 nan 0.000 0.789 86 D N 0.160 120.512 120.400 -0.080 0.000 2.137 86 D HA 0.121 4.761 4.640 0.000 0.000 0.202 86 D C 0.703 176.737 176.300 -0.444 0.000 0.970 86 D CA 1.197 55.002 54.000 -0.324 0.000 0.837 86 D CB -0.043 40.431 40.800 -0.543 0.000 0.981 86 D HN 0.086 nan 8.370 nan 0.000 0.475 87 F N 0.102 120.052 119.950 -0.000 0.000 2.408 87 F HA 0.399 4.926 4.527 0.000 0.000 0.325 87 F C 0.654 176.448 175.800 -0.010 0.000 1.082 87 F CA -0.902 57.095 58.000 -0.005 0.000 1.032 87 F CB 1.212 40.210 39.000 -0.004 0.000 1.259 87 F HN -0.302 nan 8.300 nan 0.000 0.503 88 I N 3.009 123.694 120.570 0.192 0.000 2.406 88 I HA 0.277 4.448 4.170 0.000 0.000 0.290 88 I C -1.008 175.147 176.117 0.064 0.000 0.999 88 I CA -0.673 60.674 61.300 0.079 0.000 1.124 88 I CB 1.643 39.665 38.000 0.036 0.000 1.289 88 I HN 0.239 nan 8.210 nan 0.000 0.441 89 L N 7.238 128.472 121.223 0.019 0.000 2.295 89 L HA 0.502 4.842 4.340 0.000 0.000 0.285 89 L C -0.110 176.729 176.870 -0.051 0.000 1.035 89 L CA -0.071 54.763 54.840 -0.010 0.000 0.806 89 L CB 1.262 43.316 42.059 -0.010 0.000 1.214 89 L HN 0.343 nan 8.230 nan 0.000 0.426 90 I N 3.768 124.310 120.570 -0.046 0.000 2.406 90 I HA 0.491 4.661 4.170 0.000 0.000 0.290 90 I C -0.911 175.165 176.117 -0.068 0.000 0.999 90 I CA -0.703 60.562 61.300 -0.058 0.000 1.124 90 I CB 1.830 39.819 38.000 -0.018 0.000 1.289 90 I HN 0.146 nan 8.210 nan 0.000 0.441 91 V N 7.360 127.225 119.914 -0.081 0.000 2.483 91 V HA 0.449 4.569 4.120 0.000 0.000 0.297 91 V C -0.221 175.817 176.094 -0.094 0.000 1.027 91 V CA -0.532 61.718 62.300 -0.083 0.000 0.855 91 V CB 1.831 33.614 31.823 -0.068 0.000 0.995 91 V HN 0.442 nan 8.190 nan 0.000 0.424 92 I N 5.497 125.988 120.570 -0.131 0.000 2.331 92 I HA 0.555 4.725 4.170 0.000 0.000 0.292 92 I C 0.163 176.213 176.117 -0.112 0.000 0.998 92 I CA 0.162 61.359 61.300 -0.171 0.000 1.267 92 I CB 1.328 39.143 38.000 -0.308 0.000 1.386 92 I HN 0.818 nan 8.210 nan 0.000 0.476 93 Q N 3.913 123.676 119.800 -0.061 0.000 2.416 93 Q HA 0.550 4.890 4.340 0.000 0.000 0.281 93 Q C -1.310 174.721 176.000 0.052 0.000 1.067 93 Q CA -1.072 54.726 55.803 -0.008 0.000 0.809 93 Q CB 1.584 30.312 28.738 -0.017 0.000 1.418 93 Q HN 0.444 nan 8.270 nan 0.000 0.411 94 N N 0.000 118.734 118.700 0.057 0.000 1.763 94 N HA 0.000 4.740 4.740 0.000 0.000 0.220 94 N CA 0.000 53.097 53.050 0.079 0.000 0.885 94 N CB 0.000 38.523 38.487 0.060 0.000 1.341 94 N HN 0.000 nan 8.380 nan 0.000 0.667