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 3lel_1_Q DATA FIRST_RESID 13 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPKKTE 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.600 176.600 -0.001 0.000 0.988 13 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 13 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 14 A N 2.601 125.421 122.820 -0.000 0.000 1.831 14 A HA 0.099 4.419 4.320 -0.000 0.000 0.213 14 A C 0.361 177.946 177.584 0.002 0.000 1.223 14 A CA 1.263 53.300 52.037 0.001 0.000 0.604 14 A CB 0.128 19.128 19.000 0.001 0.000 0.878 14 A HN 0.391 nan 8.150 nan 0.000 0.450 15 K N 0.352 120.753 120.400 0.003 0.000 2.375 15 K HA 0.423 4.743 4.320 -0.000 0.000 0.249 15 K C -0.582 176.021 176.600 0.006 0.000 0.942 15 K CA -0.252 56.038 56.287 0.005 0.000 0.806 15 K CB 1.338 33.842 32.500 0.007 0.000 1.227 15 K HN 0.479 nan 8.250 nan 0.000 0.430 16 T N -1.186 113.373 114.554 0.008 0.000 2.898 16 T HA 0.221 4.571 4.350 -0.000 0.000 0.301 16 T C 1.285 175.994 174.700 0.015 0.000 1.049 16 T CA -0.365 61.740 62.100 0.010 0.000 1.095 16 T CB 0.934 69.809 68.868 0.011 0.000 0.976 16 T HN 0.482 nan 8.240 nan 0.000 0.539 17 R N 1.059 121.569 120.500 0.017 0.000 2.139 17 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 17 R C 2.724 179.044 176.300 0.034 0.000 1.145 17 R CA 1.664 57.779 56.100 0.025 0.000 0.976 17 R CB -0.609 29.709 30.300 0.030 0.000 0.866 17 R HN 0.719 nan 8.270 nan 0.000 0.449 18 S N 0.525 116.247 115.700 0.037 0.000 2.404 18 S HA -0.194 4.276 4.470 -0.000 0.000 0.216 18 S C 2.061 176.683 174.600 0.036 0.000 1.039 18 S CA 1.766 59.993 58.200 0.045 0.000 1.062 18 S CB -0.486 62.742 63.200 0.047 0.000 1.046 18 S HN 0.550 nan 8.310 nan 0.000 0.415 19 S N 2.208 117.925 115.700 0.029 0.000 2.413 19 S HA -0.243 4.227 4.470 -0.000 0.000 0.237 19 S C 1.738 176.350 174.600 0.019 0.000 1.044 19 S CA 1.448 59.661 58.200 0.023 0.000 1.024 19 S CB -0.526 62.684 63.200 0.017 0.000 0.829 19 S HN 0.390 nan 8.310 nan 0.000 0.475 20 R N 1.348 121.860 120.500 0.020 0.000 2.081 20 R HA 0.088 4.428 4.340 -0.000 0.000 0.235 20 R C 2.673 178.983 176.300 0.017 0.000 1.131 20 R CA 1.436 57.547 56.100 0.017 0.000 0.960 20 R CB -0.692 29.619 30.300 0.019 0.000 0.856 20 R HN 0.599 nan 8.270 nan 0.000 0.436 21 A N -0.152 122.681 122.820 0.022 0.000 2.167 21 A HA 0.168 4.488 4.320 -0.000 0.000 0.214 21 A C 1.307 178.897 177.584 0.011 0.000 1.151 21 A CA 0.779 52.826 52.037 0.016 0.000 0.735 21 A CB -0.166 18.848 19.000 0.023 0.000 0.802 21 A HN 0.467 nan 8.150 nan 0.000 0.467 22 G N -0.970 107.840 108.800 0.017 0.000 2.225 22 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.264 22 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.264 22 G C -0.146 174.769 174.900 0.025 0.000 1.060 22 G CA 0.452 45.562 45.100 0.017 0.000 0.833 22 G HN 0.468 nan 8.290 nan 0.000 0.498 23 L N -0.819 120.428 121.223 0.041 0.000 2.334 23 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 23 L C 1.360 178.287 176.870 0.096 0.000 1.013 23 L CA -1.151 53.728 54.840 0.066 0.000 0.816 23 L CB 1.567 43.670 42.059 0.073 0.000 1.278 23 L HN 0.025 nan 8.230 nan 0.000 0.431 24 Q N 0.999 120.886 119.800 0.145 0.000 2.339 24 Q HA 0.162 4.502 4.340 -0.000 0.000 0.205 24 Q C -0.165 175.957 176.000 0.202 0.000 0.925 24 Q CA 0.553 56.450 55.803 0.157 0.000 0.898 24 Q CB 0.353 29.193 28.738 0.170 0.000 1.013 24 Q HN 0.368 nan 8.270 nan 0.000 0.504 25 F N 2.967 122.924 119.950 0.011 0.000 2.418 25 F HA 0.170 4.697 4.527 -0.000 0.000 0.341 25 F C -1.685 174.126 175.800 0.018 0.000 1.120 25 F CA -2.584 55.425 58.000 0.014 0.000 1.232 25 F CB 0.345 39.354 39.000 0.015 0.000 1.175 25 F HN -0.087 nan 8.300 nan 0.000 0.569 26 P HA 0.080 nan 4.420 nan 0.000 0.276 26 P C 0.442 177.797 177.300 0.092 0.000 1.264 26 P CA 0.088 63.214 63.100 0.043 0.000 0.769 26 P CB 1.027 32.718 31.700 -0.016 0.000 0.840 27 V N 3.749 123.717 119.914 0.090 0.000 2.548 27 V HA -0.085 4.034 4.120 -0.000 0.000 0.249 27 V C 2.636 178.794 176.094 0.108 0.000 1.055 27 V CA 2.357 64.719 62.300 0.103 0.000 1.065 27 V CB -1.432 30.445 31.823 0.090 0.000 0.681 27 V HN 0.628 nan 8.190 nan 0.000 0.462 28 G N -0.042 108.804 108.800 0.076 0.000 2.402 28 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 28 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 28 G C 1.724 176.678 174.900 0.090 0.000 1.162 28 G CA 0.802 45.944 45.100 0.070 0.000 0.777 28 G HN 0.431 nan 8.290 nan 0.000 0.539 29 R N -0.169 120.373 120.500 0.070 0.000 2.092 29 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 29 R C 2.537 178.891 176.300 0.091 0.000 1.119 29 R CA 1.117 57.258 56.100 0.067 0.000 0.970 29 R CB -0.256 30.066 30.300 0.037 0.000 0.864 29 R HN 0.246 nan 8.270 nan 0.000 0.440 30 V N 0.270 120.246 119.914 0.104 0.000 2.427 30 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 30 V C 2.325 178.471 176.094 0.088 0.000 1.051 30 V CA 1.782 64.138 62.300 0.094 0.000 1.048 30 V CB -0.701 31.180 31.823 0.098 0.000 0.666 30 V HN 0.474 nan 8.190 nan 0.000 0.456 31 H N 0.463 119.562 119.070 0.049 0.000 2.357 31 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 31 H C 2.558 177.917 175.328 0.052 0.000 1.082 31 H CA 2.133 58.208 56.048 0.046 0.000 1.342 31 H CB 0.185 29.971 29.762 0.039 0.000 1.389 31 H HN 0.295 nan 8.280 nan 0.000 0.511 32 R N 0.154 120.781 120.500 0.211 0.000 2.075 32 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 32 R C 2.550 178.918 176.300 0.115 0.000 1.126 32 R CA 1.005 57.194 56.100 0.148 0.000 0.963 32 R CB -0.155 30.206 30.300 0.101 0.000 0.858 32 R HN 0.236 nan 8.270 nan 0.000 0.435 33 L N 0.412 121.698 121.223 0.105 0.000 2.376 33 L HA -0.081 4.258 4.340 -0.000 0.000 0.219 33 L C 2.029 179.001 176.870 0.171 0.000 1.133 33 L CA 0.556 55.466 54.840 0.116 0.000 0.816 33 L CB -0.027 42.092 42.059 0.100 0.000 0.933 33 L HN 0.277 nan 8.230 nan 0.000 0.449 34 L N -1.206 120.088 121.223 0.117 0.000 2.162 34 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 34 L C 2.759 179.751 176.870 0.203 0.000 1.086 34 L CA 0.838 55.762 54.840 0.140 0.000 0.778 34 L CB -0.213 41.812 42.059 -0.057 0.000 0.928 34 L HN 0.159 nan 8.230 nan 0.000 0.446 35 R N 0.593 121.159 120.500 0.110 0.000 2.062 35 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 35 R C 2.265 178.608 176.300 0.072 0.000 1.136 35 R CA 1.719 57.876 56.100 0.095 0.000 0.948 35 R CB -0.250 30.116 30.300 0.110 0.000 0.845 35 R HN 0.338 nan 8.270 nan 0.000 0.430 36 K N -0.079 120.363 120.400 0.070 0.000 2.283 36 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 36 K C 1.697 178.285 176.600 -0.021 0.000 1.048 36 K CA 1.617 57.921 56.287 0.029 0.000 0.948 36 K CB -0.055 32.468 32.500 0.037 0.000 0.742 36 K HN 0.148 nan 8.250 nan 0.000 0.458 37 G N 0.947 109.735 108.800 -0.019 0.000 2.920 37 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.208 37 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.208 37 G C -0.465 174.059 174.900 -0.627 0.000 1.159 37 G CA -0.003 44.938 45.100 -0.266 0.000 0.784 37 G HN 0.571 nan 8.290 nan 0.000 0.535 38 N N -1.641 116.872 118.700 -0.311 0.000 2.746 38 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 38 N C 0.216 175.539 175.510 -0.312 0.000 1.055 38 N CA 0.476 53.378 53.050 -0.247 0.000 0.699 38 N CB -1.368 36.995 38.487 -0.206 0.000 0.919 38 N HN 0.546 nan 8.380 nan 0.000 0.548 39 Y N -0.822 119.472 120.300 -0.009 0.000 2.396 39 Y HA 0.504 5.054 4.550 -0.000 0.000 0.292 39 Y C 1.404 177.295 175.900 -0.014 0.000 1.128 39 Y CA 0.674 58.767 58.100 -0.012 0.000 1.194 39 Y CB 0.513 38.962 38.460 -0.017 0.000 1.124 39 Y HN 0.370 nan 8.280 nan 0.000 0.543 40 A N -0.548 122.352 122.820 0.133 0.000 2.594 40 A HA 0.302 4.622 4.320 -0.000 0.000 0.291 40 A C 0.612 178.221 177.584 0.042 0.000 1.105 40 A CA -0.490 51.584 52.037 0.063 0.000 0.694 40 A CB 1.059 20.089 19.000 0.049 0.000 1.291 40 A HN 0.161 nan 8.150 nan 0.000 0.410 41 E N -0.227 119.988 120.200 0.026 0.000 2.085 41 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 41 E C 0.146 176.763 176.600 0.029 0.000 0.994 41 E CA 1.148 57.561 56.400 0.022 0.000 0.801 41 E CB 0.093 29.803 29.700 0.016 0.000 0.743 41 E HN 0.508 nan 8.360 nan 0.000 0.453 42 R N -0.891 119.626 120.500 0.028 0.000 2.686 42 R HA 0.435 4.775 4.340 -0.000 0.000 0.283 42 R C -1.407 174.904 176.300 0.018 0.000 0.978 42 R CA -0.620 55.499 56.100 0.031 0.000 0.897 42 R CB 2.702 33.019 30.300 0.029 0.000 1.192 42 R HN -0.161 nan 8.270 nan 0.000 0.457 43 V N 2.252 122.175 119.914 0.014 0.000 2.340 43 V HA 0.365 4.485 4.120 -0.000 0.000 0.277 43 V C 0.577 176.664 176.094 -0.013 0.000 1.017 43 V CA -1.018 61.252 62.300 -0.050 0.000 0.820 43 V CB 1.346 33.062 31.823 -0.178 0.000 1.028 43 V HN 0.977 nan 8.190 nan 0.000 0.436 44 G N 3.082 111.885 108.800 0.005 0.000 2.469 44 G HA2 0.195 4.155 3.960 -0.000 0.000 0.229 44 G HA3 0.195 4.155 3.960 -0.000 0.000 0.229 44 G C 1.092 176.044 174.900 0.087 0.000 1.222 44 G CA 0.321 45.445 45.100 0.040 0.000 0.861 44 G HN 1.096 nan 8.290 nan 0.000 0.538 45 A N 1.593 124.494 122.820 0.135 0.000 2.167 45 A HA 0.235 4.555 4.320 -0.000 0.000 0.214 45 A C 2.410 180.075 177.584 0.136 0.000 1.151 45 A CA 1.713 53.867 52.037 0.195 0.000 0.735 45 A CB -0.145 18.930 19.000 0.125 0.000 0.802 45 A HN 1.022 nan 8.150 nan 0.000 0.467 46 G N -0.671 108.180 108.800 0.085 0.000 2.426 46 G HA2 0.175 4.135 3.960 -0.000 0.000 0.214 46 G HA3 0.175 4.135 3.960 -0.000 0.000 0.214 46 G C 1.654 176.602 174.900 0.080 0.000 1.156 46 G CA 0.916 46.062 45.100 0.077 0.000 0.802 46 G HN 0.622 nan 8.290 nan 0.000 0.534 47 A N 1.863 124.702 122.820 0.032 0.000 1.908 47 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 47 A C 0.869 178.474 177.584 0.035 0.000 1.181 47 A CA 1.981 54.019 52.037 0.003 0.000 0.627 47 A CB -1.084 17.878 19.000 -0.063 0.000 0.818 47 A HN 0.417 nan 8.150 nan 0.000 0.445 48 P HA -0.016 nan 4.420 nan 0.000 0.229 48 P C 1.407 178.766 177.300 0.098 0.000 1.160 48 P CA 0.919 64.048 63.100 0.048 0.000 0.777 48 P CB -0.062 31.680 31.700 0.070 0.000 0.814 49 V N -1.025 118.958 119.914 0.114 0.000 2.379 49 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 49 V C 2.529 178.682 176.094 0.099 0.000 1.044 49 V CA 1.489 63.850 62.300 0.102 0.000 1.036 49 V CB -1.465 30.416 31.823 0.096 0.000 0.664 49 V HN -0.024 nan 8.190 nan 0.000 0.453 50 Y N 0.020 120.321 120.300 0.001 0.000 2.145 50 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 50 Y C 2.294 178.183 175.900 -0.019 0.000 1.145 50 Y CA 1.896 59.987 58.100 -0.014 0.000 1.148 50 Y CB -0.115 38.332 38.460 -0.022 0.000 0.981 50 Y HN 0.161 nan 8.280 nan 0.000 0.507 51 L N 0.104 121.440 121.223 0.187 0.000 1.976 51 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 51 L C 2.587 179.481 176.870 0.039 0.000 1.071 51 L CA 2.149 57.049 54.840 0.100 0.000 0.746 51 L CB -1.383 40.708 42.059 0.053 0.000 0.890 51 L HN 0.260 nan 8.230 nan 0.000 0.432 52 A N -0.476 122.380 122.820 0.060 0.000 1.896 52 A HA -0.348 3.972 4.320 -0.000 0.000 0.220 52 A C 2.444 180.001 177.584 -0.044 0.000 1.206 52 A CA 2.839 54.920 52.037 0.075 0.000 0.647 52 A CB -1.486 17.589 19.000 0.124 0.000 0.828 52 A HN 0.635 nan 8.150 nan 0.000 0.455 53 A N -1.116 121.667 122.820 -0.062 0.000 1.908 53 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 53 A C 2.268 179.765 177.584 -0.145 0.000 1.181 53 A CA 1.913 53.874 52.037 -0.126 0.000 0.627 53 A CB -0.979 17.917 19.000 -0.173 0.000 0.818 53 A HN 0.498 nan 8.150 nan 0.000 0.445 54 V N 0.004 119.844 119.914 -0.122 0.000 2.343 54 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 54 V C 2.526 178.573 176.094 -0.078 0.000 1.051 54 V CA 1.942 64.212 62.300 -0.051 0.000 1.036 54 V CB -0.656 31.168 31.823 0.002 0.000 0.654 54 V HN 0.576 nan 8.190 nan 0.000 0.451 55 L N -0.394 120.730 121.223 -0.165 0.000 2.141 55 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 55 L C 2.490 178.945 176.870 -0.692 0.000 1.094 55 L CA 1.588 56.254 54.840 -0.291 0.000 0.763 55 L CB -0.483 41.486 42.059 -0.150 0.000 0.908 55 L HN 0.398 nan 8.230 nan 0.000 0.437 56 E N -0.250 119.460 120.200 -0.817 0.000 2.046 56 E HA -0.266 4.084 4.350 -0.000 0.000 0.190 56 E C 2.196 178.586 176.600 -0.351 0.000 0.982 56 E CA 1.100 56.980 56.400 -0.866 0.000 0.800 56 E CB -0.136 29.274 29.700 -0.483 0.000 0.756 56 E HN 0.430 nan 8.360 nan 0.000 0.449 57 Y N 1.202 121.328 120.300 -0.291 0.000 2.165 57 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 57 Y C 1.806 177.617 175.900 -0.147 0.000 1.155 57 Y CA 1.597 59.590 58.100 -0.178 0.000 1.164 57 Y CB -0.311 38.061 38.460 -0.147 0.000 0.978 57 Y HN 0.032 nan 8.280 nan 0.000 0.513 58 L N -0.862 120.134 121.223 -0.378 0.000 2.072 58 L HA -0.194 4.146 4.340 -0.000 0.000 0.205 58 L C 2.366 179.057 176.870 -0.299 0.000 1.079 58 L CA 1.745 56.340 54.840 -0.409 0.000 0.752 58 L CB -0.901 41.042 42.059 -0.193 0.000 0.906 58 L HN 0.174 nan 8.230 nan 0.000 0.436 59 T N 0.005 114.415 114.554 -0.239 0.000 2.720 59 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 59 T C 1.972 176.606 174.700 -0.110 0.000 1.037 59 T CA 1.457 63.488 62.100 -0.115 0.000 1.144 59 T CB -0.324 68.521 68.868 -0.038 0.000 0.864 59 T HN 0.450 nan 8.240 nan 0.000 0.444 60 A N 1.105 123.828 122.820 -0.162 0.000 1.930 60 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 60 A C 2.208 179.703 177.584 -0.149 0.000 1.175 60 A CA 1.844 53.814 52.037 -0.111 0.000 0.627 60 A CB -0.545 18.408 19.000 -0.078 0.000 0.815 60 A HN 0.534 nan 8.150 nan 0.000 0.443 61 E N 0.263 120.290 120.200 -0.288 0.000 2.047 61 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 61 E C 1.796 178.302 176.600 -0.157 0.000 0.987 61 E CA 1.399 57.634 56.400 -0.275 0.000 0.799 61 E CB -0.262 29.143 29.700 -0.491 0.000 0.752 61 E HN 0.604 nan 8.360 nan 0.000 0.449 62 I N 0.518 121.003 120.570 -0.143 0.000 2.286 62 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 62 I C 2.237 178.327 176.117 -0.045 0.000 1.115 62 I CA 0.922 62.175 61.300 -0.078 0.000 1.392 62 I CB -0.331 37.633 38.000 -0.060 0.000 1.065 62 I HN 0.232 nan 8.210 nan 0.000 0.418 63 L N 0.491 121.689 121.223 -0.042 0.000 2.201 63 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 63 L C 2.533 179.390 176.870 -0.021 0.000 1.105 63 L CA 0.918 55.748 54.840 -0.016 0.000 0.775 63 L CB -0.395 41.663 42.059 -0.002 0.000 0.913 63 L HN 0.255 nan 8.230 nan 0.000 0.440 64 E N 1.075 121.253 120.200 -0.036 0.000 2.015 64 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 64 E C 2.092 178.675 176.600 -0.029 0.000 0.991 64 E CA 1.476 57.858 56.400 -0.031 0.000 0.802 64 E CB -0.240 29.438 29.700 -0.036 0.000 0.759 64 E HN 0.388 nan 8.360 nan 0.000 0.447 65 L N -0.082 121.122 121.223 -0.032 0.000 2.240 65 L HA 0.108 4.448 4.340 -0.000 0.000 0.211 65 L C 2.431 179.289 176.870 -0.020 0.000 1.106 65 L CA 0.814 55.639 54.840 -0.025 0.000 0.793 65 L CB -0.366 41.678 42.059 -0.025 0.000 0.927 65 L HN 0.219 nan 8.230 nan 0.000 0.446 66 A N 0.393 123.206 122.820 -0.011 0.000 1.930 66 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 66 A C 2.427 179.989 177.584 -0.037 0.000 1.176 66 A CA 1.133 53.175 52.037 0.008 0.000 0.632 66 A CB -1.059 17.967 19.000 0.043 0.000 0.819 66 A HN 0.367 nan 8.150 nan 0.000 0.445 67 G N 0.689 109.468 108.800 -0.035 0.000 2.469 67 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.219 67 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.219 67 G C 1.377 176.227 174.900 -0.083 0.000 1.150 67 G CA 1.215 46.282 45.100 -0.054 0.000 0.763 67 G HN 0.542 nan 8.290 nan 0.000 0.561 68 N N 1.335 119.997 118.700 -0.064 0.000 2.142 68 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 68 N C 2.508 177.961 175.510 -0.094 0.000 1.023 68 N CA 1.297 54.309 53.050 -0.064 0.000 0.852 68 N CB -0.584 37.879 38.487 -0.040 0.000 0.998 68 N HN 0.334 nan 8.380 nan 0.000 0.424 69 A N 1.170 123.929 122.820 -0.102 0.000 1.902 69 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 69 A C 2.380 179.785 177.584 -0.297 0.000 1.181 69 A CA 1.876 53.845 52.037 -0.114 0.000 0.623 69 A CB -0.761 18.221 19.000 -0.029 0.000 0.818 69 A HN 0.321 nan 8.150 nan 0.000 0.443 70 A N -0.743 121.742 122.820 -0.557 0.000 1.969 70 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 70 A C 2.275 179.648 177.584 -0.352 0.000 1.169 70 A CA 1.520 53.018 52.037 -0.899 0.000 0.635 70 A CB -0.447 18.112 19.000 -0.735 0.000 0.810 70 A HN 0.487 nan 8.150 nan 0.000 0.445 71 R N -0.329 120.048 120.500 -0.206 0.000 2.090 71 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 71 R C 1.131 177.381 176.300 -0.083 0.000 1.110 71 R CA 1.457 57.490 56.100 -0.111 0.000 0.973 71 R CB -0.332 29.923 30.300 -0.077 0.000 0.869 71 R HN 0.433 nan 8.270 nan 0.000 0.440 72 D N 0.437 120.786 120.400 -0.084 0.000 2.182 72 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 72 D C 1.169 177.444 176.300 -0.040 0.000 0.986 72 D CA 1.035 55.004 54.000 -0.051 0.000 0.847 72 D CB -0.316 40.459 40.800 -0.041 0.000 0.942 72 D HN 0.345 nan 8.370 nan 0.000 0.467 73 N N 0.552 119.216 118.700 -0.060 0.000 2.461 73 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 73 N C -0.153 175.356 175.510 -0.001 0.000 1.134 73 N CA 0.260 53.303 53.050 -0.011 0.000 0.878 73 N CB 0.388 38.898 38.487 0.039 0.000 0.972 73 N HN 0.004 nan 8.380 nan 0.000 0.456 74 K N 0.294 120.681 120.400 -0.022 0.000 3.299 74 K HA -0.103 4.217 4.320 -0.000 0.000 0.284 74 K C -0.877 175.721 176.600 -0.004 0.000 1.235 74 K CA 0.718 56.998 56.287 -0.011 0.000 0.833 74 K CB -1.680 30.822 32.500 0.003 0.000 1.330 74 K HN 0.338 nan 8.250 nan 0.000 0.510 75 K N -0.025 120.359 120.400 -0.026 0.000 2.378 75 K HA 0.297 4.617 4.320 -0.000 0.000 0.252 75 K C 1.173 177.758 176.600 -0.025 0.000 0.931 75 K CA -0.081 56.206 56.287 0.000 0.000 0.794 75 K CB 1.865 34.407 32.500 0.070 0.000 1.181 75 K HN 0.141 nan 8.250 nan 0.000 0.425 76 T N -0.782 113.775 114.554 0.005 0.000 3.044 76 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 76 T C 0.587 175.297 174.700 0.017 0.000 1.081 76 T CA 0.159 62.258 62.100 -0.001 0.000 1.040 76 T CB 0.203 69.073 68.868 0.003 0.000 0.962 76 T HN 0.465 nan 8.240 nan 0.000 0.506 77 R N 0.997 121.527 120.500 0.050 0.000 2.360 77 R HA 0.551 4.891 4.340 -0.000 0.000 0.318 77 R C -0.900 175.490 176.300 0.151 0.000 0.950 77 R CA -0.910 55.233 56.100 0.071 0.000 0.837 77 R CB 0.683 31.016 30.300 0.056 0.000 1.165 77 R HN 0.316 nan 8.270 nan 0.000 0.458 78 I N 6.987 127.644 120.570 0.144 0.000 2.668 78 I HA -0.002 4.168 4.170 -0.000 0.000 0.285 78 I C 0.758 176.977 176.117 0.170 0.000 1.168 78 I CA 0.446 61.905 61.300 0.264 0.000 1.424 78 I CB 0.260 38.343 38.000 0.138 0.000 1.377 78 I HN 0.536 nan 8.210 nan 0.000 0.560 79 I N 4.486 125.110 120.570 0.089 0.000 3.100 79 I HA 0.497 4.667 4.170 -0.000 0.000 0.312 79 I C -2.137 173.905 176.117 -0.125 0.000 1.063 79 I CA -2.348 58.888 61.300 -0.107 0.000 1.031 79 I CB 0.742 38.607 38.000 -0.225 0.000 1.243 79 I HN 0.218 nan 8.210 nan 0.000 0.483 80 P HA -0.160 nan 4.420 nan 0.000 0.216 80 P C 1.424 178.673 177.300 -0.085 0.000 1.150 80 P CA 1.256 64.318 63.100 -0.065 0.000 0.837 80 P CB -0.033 31.636 31.700 -0.051 0.000 0.786 81 R N 0.089 120.489 120.500 -0.166 0.000 2.112 81 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 81 R C 2.066 178.321 176.300 -0.075 0.000 1.137 81 R CA 2.076 58.085 56.100 -0.152 0.000 0.944 81 R CB -1.778 28.378 30.300 -0.241 0.000 0.857 81 R HN 0.344 nan 8.270 nan 0.000 0.435 82 H N -0.446 118.622 119.070 -0.003 0.000 2.422 82 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 82 H C 1.946 177.270 175.328 -0.006 0.000 1.098 82 H CA 1.313 57.359 56.048 -0.004 0.000 1.315 82 H CB -0.066 29.694 29.762 -0.004 0.000 1.382 82 H HN 0.157 nan 8.280 nan 0.000 0.523 83 L N 0.133 121.407 121.223 0.085 0.000 2.056 83 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 83 L C 2.681 179.568 176.870 0.029 0.000 1.078 83 L CA 1.055 55.923 54.840 0.046 0.000 0.749 83 L CB -0.340 41.733 42.059 0.025 0.000 0.901 83 L HN 0.239 nan 8.230 nan 0.000 0.433 84 Q N 0.799 120.610 119.800 0.019 0.000 2.002 84 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 84 Q C 2.221 178.233 176.000 0.021 0.000 0.988 84 Q CA 1.905 57.716 55.803 0.013 0.000 0.843 84 Q CB -0.444 28.296 28.738 0.003 0.000 0.908 84 Q HN 0.395 nan 8.270 nan 0.000 0.420 85 L N -0.194 121.050 121.223 0.035 0.000 2.051 85 L HA -0.281 4.059 4.340 -0.000 0.000 0.214 85 L C 2.436 179.322 176.870 0.027 0.000 1.076 85 L CA 1.360 56.223 54.840 0.038 0.000 0.758 85 L CB -0.892 41.206 42.059 0.066 0.000 0.890 85 L HN 0.379 nan 8.230 nan 0.000 0.433 86 A N -0.580 122.258 122.820 0.030 0.000 1.873 86 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 86 A C 2.335 179.920 177.584 0.002 0.000 1.186 86 A CA 1.671 53.716 52.037 0.013 0.000 0.616 86 A CB -0.774 18.234 19.000 0.014 0.000 0.823 86 A HN 0.166 nan 8.150 nan 0.000 0.442 87 V N 0.131 120.048 119.914 0.004 0.000 2.270 87 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 87 V C 2.773 178.867 176.094 -0.000 0.000 1.043 87 V CA 2.037 64.335 62.300 -0.003 0.000 1.014 87 V CB -0.739 31.083 31.823 -0.001 0.000 0.645 87 V HN 0.428 nan 8.190 nan 0.000 0.447 88 R N 0.417 120.919 120.500 0.004 0.000 2.092 88 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 88 R C 1.908 178.211 176.300 0.004 0.000 1.119 88 R CA 0.958 57.060 56.100 0.004 0.000 0.970 88 R CB -1.260 29.044 30.300 0.006 0.000 0.864 88 R HN 0.492 nan 8.270 nan 0.000 0.440 89 N N 1.321 120.025 118.700 0.005 0.000 2.515 89 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 89 N C -0.356 175.155 175.510 0.002 0.000 1.109 89 N CA 0.388 53.441 53.050 0.004 0.000 0.903 89 N CB 0.043 38.534 38.487 0.006 0.000 0.969 89 N HN 0.303 nan 8.380 nan 0.000 0.450 90 D N -0.097 120.303 120.400 -0.000 0.000 2.217 90 D HA 0.058 4.698 4.640 -0.000 0.000 0.243 90 D C 1.011 177.312 176.300 0.000 0.000 1.054 90 D CA -0.504 53.495 54.000 -0.001 0.000 0.838 90 D CB 1.645 42.441 40.800 -0.005 0.000 1.162 90 D HN -0.065 nan 8.370 nan 0.000 0.472 91 E N 2.438 122.639 120.200 0.003 0.000 2.130 91 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 91 E C 0.927 177.530 176.600 0.005 0.000 0.998 91 E CA 1.419 57.821 56.400 0.004 0.000 0.806 91 E CB 0.284 29.988 29.700 0.006 0.000 0.738 91 E HN 0.659 nan 8.360 nan 0.000 0.459 92 E N 0.114 120.317 120.200 0.005 0.000 2.042 92 E HA -0.096 4.253 4.350 -0.000 0.000 0.189 92 E C 2.400 179.002 176.600 0.003 0.000 0.974 92 E CA 0.599 57.004 56.400 0.008 0.000 0.806 92 E CB -0.067 29.641 29.700 0.014 0.000 0.769 92 E HN 0.307 nan 8.360 nan 0.000 0.451 93 L N 1.638 122.858 121.223 -0.005 0.000 2.046 93 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 93 L C 2.476 179.342 176.870 -0.006 0.000 1.077 93 L CA 1.126 55.958 54.840 -0.012 0.000 0.747 93 L CB -0.532 41.513 42.059 -0.023 0.000 0.896 93 L HN 0.169 nan 8.230 nan 0.000 0.432 94 N N 0.706 119.405 118.700 -0.002 0.000 2.061 94 N HA -0.284 4.456 4.740 -0.000 0.000 0.193 94 N C 1.823 177.334 175.510 0.002 0.000 1.030 94 N CA 1.766 54.816 53.050 0.000 0.000 0.856 94 N CB -0.105 38.383 38.487 0.002 0.000 1.023 94 N HN 0.150 nan 8.380 nan 0.000 0.424 95 K N -0.526 119.876 120.400 0.003 0.000 2.097 95 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 95 K C 1.988 178.591 176.600 0.006 0.000 1.050 95 K CA 0.961 57.251 56.287 0.005 0.000 0.938 95 K CB -0.227 32.277 32.500 0.007 0.000 0.718 95 K HN 0.273 nan 8.250 nan 0.000 0.442 96 L N 1.244 122.470 121.223 0.005 0.000 1.988 96 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 96 L C 1.298 178.171 176.870 0.004 0.000 1.071 96 L CA 1.637 56.480 54.840 0.005 0.000 0.744 96 L CB -0.263 41.798 42.059 0.003 0.000 0.893 96 L HN 0.098 nan 8.230 nan 0.000 0.433 97 L N 0.542 121.766 121.223 0.002 0.000 2.855 97 L HA 0.169 4.509 4.340 -0.000 0.000 0.245 97 L C 1.920 178.792 176.870 0.003 0.000 1.276 97 L CA 0.259 55.101 54.840 0.002 0.000 1.118 97 L CB -0.972 41.087 42.059 -0.000 0.000 1.444 97 L HN 0.393 nan 8.230 nan 0.000 0.440 98 G N -0.075 108.727 108.800 0.004 0.000 2.443 98 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 98 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 98 G C 1.465 176.368 174.900 0.005 0.000 1.131 98 G CA 0.126 45.228 45.100 0.005 0.000 0.775 98 G HN 0.266 nan 8.290 nan 0.000 0.547 99 R N -0.082 120.421 120.500 0.006 0.000 2.662 99 R HA 0.320 4.660 4.340 -0.000 0.000 0.396 99 R C -0.851 175.453 176.300 0.007 0.000 1.096 99 R CA -0.080 56.024 56.100 0.006 0.000 1.081 99 R CB 0.909 31.213 30.300 0.007 0.000 1.382 99 R HN 0.169 nan 8.270 nan 0.000 0.580 100 V N 1.064 120.981 119.914 0.006 0.000 2.513 100 V HA 0.346 4.466 4.120 -0.000 0.000 0.299 100 V C 0.146 176.242 176.094 0.004 0.000 1.035 100 V CA -0.297 62.007 62.300 0.006 0.000 0.889 100 V CB 2.234 34.061 31.823 0.006 0.000 0.988 100 V HN 0.074 nan 8.190 nan 0.000 0.440 101 T N 6.238 120.794 114.554 0.004 0.000 2.779 101 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 101 T C -0.225 174.476 174.700 0.001 0.000 0.987 101 T CA -0.113 61.988 62.100 0.002 0.000 0.966 101 T CB 0.784 69.652 68.868 0.001 0.000 0.933 101 T HN 0.370 nan 8.240 nan 0.000 0.442 102 I N 3.193 123.762 120.570 -0.001 0.000 2.304 102 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 102 I C 0.823 176.936 176.117 -0.006 0.000 1.018 102 I CA -0.753 60.546 61.300 -0.002 0.000 1.260 102 I CB 0.967 38.965 38.000 -0.003 0.000 1.390 102 I HN 0.638 nan 8.210 nan 0.000 0.475 103 A N 5.831 128.647 122.820 -0.006 0.000 2.425 103 A HA 0.218 4.538 4.320 -0.000 0.000 0.249 103 A C 0.691 178.265 177.584 -0.015 0.000 1.084 103 A CA -0.070 51.962 52.037 -0.009 0.000 0.781 103 A CB 0.381 19.377 19.000 -0.007 0.000 1.019 103 A HN 0.791 nan 8.150 nan 0.000 0.490 104 Q N 0.027 119.817 119.800 -0.017 0.000 2.475 104 Q HA -0.187 4.153 4.340 -0.000 0.000 0.280 104 Q C 0.885 176.864 176.000 -0.034 0.000 1.234 104 Q CA 1.274 57.061 55.803 -0.025 0.000 0.873 104 Q CB -1.855 26.866 28.738 -0.029 0.000 1.256 104 Q HN 1.246 nan 8.270 nan 0.000 0.475 105 G N -1.331 107.454 108.800 -0.026 0.000 2.850 105 G HA2 0.415 4.375 3.960 -0.000 0.000 0.211 105 G HA3 0.415 4.375 3.960 -0.000 0.000 0.211 105 G C 0.830 175.717 174.900 -0.022 0.000 1.124 105 G CA 0.972 46.056 45.100 -0.027 0.000 0.769 105 G HN 0.946 nan 8.290 nan 0.000 0.535 106 G N -0.714 108.075 108.800 -0.017 0.000 2.645 106 G HA2 0.108 4.068 3.960 -0.000 0.000 0.246 106 G HA3 0.108 4.068 3.960 -0.000 0.000 0.246 106 G C 0.057 174.953 174.900 -0.006 0.000 1.322 106 G CA 0.579 45.672 45.100 -0.012 0.000 0.898 106 G HN 1.483 nan 8.290 nan 0.000 0.573 107 V N -2.783 117.130 119.914 -0.003 0.000 3.155 107 V HA 0.832 4.952 4.120 -0.000 0.000 0.313 107 V C 0.872 176.968 176.094 0.004 0.000 1.162 107 V CA -1.390 60.910 62.300 0.001 0.000 1.048 107 V CB 1.658 33.481 31.823 0.000 0.000 1.092 107 V HN 1.064 nan 8.190 nan 0.000 0.447 108 L N 1.438 122.664 121.223 0.005 0.000 2.416 108 L HA 0.350 4.690 4.340 -0.000 0.000 0.272 108 L C -2.072 174.801 176.870 0.006 0.000 1.161 108 L CA -1.188 53.656 54.840 0.007 0.000 0.845 108 L CB 0.476 42.539 42.059 0.007 0.000 1.119 108 L HN 0.537 nan 8.230 nan 0.000 0.464 109 P HA 0.053 nan 4.420 nan 0.000 0.263 109 P C -0.722 176.581 177.300 0.005 0.000 1.247 109 P CA 0.334 63.438 63.100 0.006 0.000 0.876 109 P CB 0.048 31.753 31.700 0.008 0.000 0.928 110 N N 3.779 122.481 118.700 0.004 0.000 2.542 110 N HA 0.278 5.018 4.740 -0.000 0.000 0.288 110 N C -1.490 174.022 175.510 0.003 0.000 1.115 110 N CA -0.415 52.637 53.050 0.003 0.000 0.924 110 N CB 1.353 39.842 38.487 0.003 0.000 1.526 110 N HN 0.097 nan 8.380 nan 0.000 0.515 111 I N 2.186 122.757 120.570 0.003 0.000 2.474 111 I HA 0.216 4.385 4.170 -0.000 0.000 0.294 111 I C 0.186 176.305 176.117 0.002 0.000 1.005 111 I CA -0.802 60.500 61.300 0.002 0.000 1.113 111 I CB 2.028 40.029 38.000 0.002 0.000 1.289 111 I HN 0.339 nan 8.210 nan 0.000 0.436 112 Q N 3.158 122.959 119.800 0.002 0.000 2.364 112 Q HA 0.063 4.403 4.340 -0.000 0.000 0.267 112 Q C 1.246 177.247 176.000 0.002 0.000 0.999 112 Q CA 0.100 55.904 55.803 0.002 0.000 0.886 112 Q CB 1.147 29.886 28.738 0.002 0.000 1.243 112 Q HN 0.864 nan 8.270 nan 0.000 0.415 113 S N 0.894 116.595 115.700 0.002 0.000 2.383 113 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 113 S C 1.715 176.315 174.600 0.001 0.000 1.026 113 S CA 1.068 59.269 58.200 0.001 0.000 0.981 113 S CB -0.404 62.797 63.200 0.001 0.000 0.818 113 S HN 0.477 nan 8.310 nan 0.000 0.472 114 V N 1.714 121.629 119.914 0.001 0.000 2.688 114 V HA -0.019 4.101 4.120 -0.000 0.000 0.256 114 V C 1.874 177.969 176.094 0.001 0.000 1.084 114 V CA 1.519 63.820 62.300 0.001 0.000 1.103 114 V CB -0.680 31.143 31.823 0.001 0.000 0.688 114 V HN 0.617 nan 8.190 nan 0.000 0.480 115 L N -0.492 120.732 121.223 0.001 0.000 2.492 115 L HA 0.170 4.510 4.340 -0.000 0.000 0.223 115 L C 0.977 177.847 176.870 0.001 0.000 1.132 115 L CA 0.080 54.920 54.840 0.001 0.000 0.850 115 L CB -0.296 41.764 42.059 0.001 0.000 0.966 115 L HN 0.215 nan 8.230 nan 0.000 0.454 116 L N 0.633 121.857 121.223 0.001 0.000 2.453 116 L HA 0.223 4.563 4.340 -0.000 0.000 0.261 116 L C -1.684 175.187 176.870 0.001 0.000 1.179 116 L CA -2.052 52.788 54.840 0.001 0.000 0.813 116 L CB -0.247 41.813 42.059 0.001 0.000 1.110 116 L HN -0.154 nan 8.230 nan 0.000 0.466 117 P HA -0.166 nan 4.420 nan 0.000 0.267 117 P C -0.578 176.722 177.300 0.001 0.000 1.158 117 P CA 0.339 63.439 63.100 0.001 0.000 0.756 117 P CB 0.003 31.703 31.700 0.001 0.000 0.766 118 K N 1.099 121.500 120.400 0.001 0.000 3.974 118 K HA -0.323 3.997 4.320 -0.000 0.000 0.280 118 K C 0.493 177.093 176.600 0.001 0.000 0.949 118 K CA 1.442 57.729 56.287 0.001 0.000 0.817 118 K CB -2.083 30.417 32.500 0.001 0.000 1.535 118 K HN 0.597 nan 8.250 nan 0.000 0.444 119 K N -1.458 118.942 120.400 0.001 0.000 10.645 119 K HA -0.262 4.058 4.320 -0.000 0.000 0.521 119 K C 0.046 176.647 176.600 0.001 0.000 0.402 119 K CA 2.156 58.443 56.287 0.001 0.000 1.938 119 K CB -1.728 30.772 32.500 0.001 0.000 0.754 119 K HN 0.700 nan 8.250 nan 0.000 1.186 120 T N 1.144 115.699 114.554 0.001 0.000 3.460 120 T HA 0.250 4.600 4.350 -0.000 0.000 0.304 120 T C -0.978 173.723 174.700 0.001 0.000 0.991 120 T CA -0.442 61.658 62.100 0.001 0.000 0.975 120 T CB 0.506 69.375 68.868 0.001 0.000 1.196 120 T HN 0.246 nan 8.240 nan 0.000 0.490 121 E N 0.000 120.201 120.200 0.001 0.000 2.725 121 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 121 E CA 0.000 56.401 56.400 0.001 0.000 0.976 121 E CB 0.000 29.701 29.700 0.001 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440