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 3kor_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSXQIEKLRG AALDELFDAI LTLENREECY QFFDDLCTVN EIQSLSQRLQ DATA SEQUENCE VAKXIKQGYT YATIEQESGA STATISRVKR SLQWGNDAYT XILDRXNIET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 -1 G C 0.000 174.911 174.900 0.018 0.000 0.946 -1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 3 I N 2.468 123.067 120.570 0.048 0.000 2.700 3 I HA -0.186 3.978 4.170 -0.009 0.000 0.261 3 I C 1.640 177.791 176.117 0.057 0.000 1.219 3 I CA 1.039 62.377 61.300 0.064 0.000 1.463 3 I CB 0.307 38.368 38.000 0.101 0.000 1.092 3 I HN 0.155 nan 8.210 nan 0.000 0.452 4 E N 1.401 121.628 120.200 0.045 0.000 2.160 4 E HA -0.291 4.054 4.350 -0.009 0.000 0.195 4 E C 1.961 178.578 176.600 0.027 0.000 0.991 4 E CA 1.587 58.009 56.400 0.037 0.000 0.810 4 E CB -0.286 29.431 29.700 0.029 0.000 0.742 4 E HN 0.680 nan 8.360 nan 0.000 0.466 5 K N 0.674 121.088 120.400 0.023 0.000 2.280 5 K HA -0.088 4.227 4.320 -0.009 0.000 0.202 5 K C 1.873 178.480 176.600 0.011 0.000 1.047 5 K CA 1.117 57.413 56.287 0.015 0.000 0.942 5 K CB -0.159 32.349 32.500 0.013 0.000 0.739 5 K HN 0.127 nan 8.250 nan 0.000 0.457 6 L N 0.469 121.700 121.223 0.014 0.000 2.590 6 L HA 0.216 4.551 4.340 -0.009 0.000 0.227 6 L C 1.105 177.972 176.870 -0.005 0.000 1.099 6 L CA -0.599 54.240 54.840 -0.001 0.000 0.872 6 L CB -0.040 42.014 42.059 -0.008 0.000 1.088 6 L HN 0.112 nan 8.230 nan 0.000 0.479 7 R N 1.554 122.064 120.500 0.016 0.000 2.504 7 R HA 0.306 4.641 4.340 -0.009 0.000 0.291 7 R C 0.003 176.305 176.300 0.004 0.000 0.974 7 R CA 1.008 57.121 56.100 0.022 0.000 1.077 7 R CB 0.182 30.505 30.300 0.040 0.000 0.926 7 R HN 0.241 nan 8.270 nan 0.000 0.407 8 G N 1.173 109.969 108.800 -0.006 0.000 2.315 8 G HA2 0.282 4.236 3.960 -0.009 0.000 0.294 8 G HA3 0.282 4.236 3.960 -0.009 0.000 0.294 8 G C -0.193 174.693 174.900 -0.023 0.000 1.300 8 G CA -0.194 44.899 45.100 -0.012 0.000 0.843 8 G HN 0.595 nan 8.290 nan 0.000 0.527 9 A N -0.507 122.300 122.820 -0.020 0.000 1.908 9 A HA 0.281 4.595 4.320 -0.009 0.000 0.218 9 A C 2.771 180.330 177.584 -0.042 0.000 1.181 9 A CA 3.083 55.107 52.037 -0.022 0.000 0.627 9 A CB -0.941 18.049 19.000 -0.015 0.000 0.818 9 A HN 2.060 nan 8.150 nan 0.000 0.445 10 A N -0.695 122.093 122.820 -0.052 0.000 1.873 10 A HA 0.016 4.330 4.320 -0.009 0.000 0.215 10 A C 2.115 179.624 177.584 -0.124 0.000 1.186 10 A CA 1.679 53.675 52.037 -0.070 0.000 0.616 10 A CB -0.587 18.378 19.000 -0.059 0.000 0.823 10 A HN 0.650 nan 8.150 nan 0.000 0.442 11 L N 0.165 121.291 121.223 -0.161 0.000 2.093 11 L HA -0.126 4.209 4.340 -0.009 0.000 0.208 11 L C 1.491 178.143 176.870 -0.363 0.000 1.085 11 L CA 2.317 56.960 54.840 -0.328 0.000 0.755 11 L CB -0.758 41.118 42.059 -0.305 0.000 0.904 11 L HN 0.320 nan 8.230 nan 0.000 0.435 12 D N -0.365 119.952 120.400 -0.138 0.000 2.149 12 D HA -0.249 4.386 4.640 -0.009 0.000 0.198 12 D C 2.058 178.346 176.300 -0.020 0.000 0.990 12 D CA 1.443 55.431 54.000 -0.019 0.000 0.839 12 D CB 0.055 40.867 40.800 0.019 0.000 0.948 12 D HN 0.575 nan 8.370 nan 0.000 0.460 13 E N -0.200 119.965 120.200 -0.058 0.000 2.072 13 E HA -0.140 4.204 4.350 -0.009 0.000 0.191 13 E C 2.076 178.649 176.600 -0.045 0.000 0.985 13 E CA 0.262 56.639 56.400 -0.039 0.000 0.801 13 E CB -0.051 29.626 29.700 -0.039 0.000 0.750 13 E HN 0.075 nan 8.360 nan 0.000 0.452 14 L N 0.234 121.391 121.223 -0.111 0.000 2.012 14 L HA -0.169 4.165 4.340 -0.009 0.000 0.210 14 L C 1.918 178.812 176.870 0.040 0.000 1.073 14 L CA 1.759 56.546 54.840 -0.088 0.000 0.748 14 L CB -0.598 41.325 42.059 -0.227 0.000 0.891 14 L HN 0.150 nan 8.230 nan 0.000 0.431 15 F N 0.134 120.092 119.950 0.014 0.000 2.186 15 F HA -0.128 4.393 4.527 -0.011 0.000 0.299 15 F C 2.372 178.158 175.800 -0.023 0.000 1.090 15 F CA 1.007 59.012 58.000 0.008 0.000 1.307 15 F CB -1.284 37.723 39.000 0.012 0.000 1.019 15 F HN 0.187 nan 8.300 nan 0.000 0.489 16 D N 0.193 120.684 120.400 0.151 0.000 2.149 16 D HA -0.159 4.475 4.640 -0.009 0.000 0.198 16 D C 2.373 178.664 176.300 -0.015 0.000 0.990 16 D CA 1.466 55.497 54.000 0.052 0.000 0.839 16 D CB -0.587 40.228 40.800 0.025 0.000 0.948 16 D HN 0.206 nan 8.370 nan 0.000 0.460 17 A N 0.642 123.431 122.820 -0.052 0.000 1.877 17 A HA -0.148 4.167 4.320 -0.009 0.000 0.216 17 A C 2.381 179.788 177.584 -0.295 0.000 1.186 17 A CA 0.970 52.892 52.037 -0.192 0.000 0.620 17 A CB -0.738 18.129 19.000 -0.220 0.000 0.822 17 A HN 0.213 nan 8.150 nan 0.000 0.443 18 I N -0.351 120.119 120.570 -0.165 0.000 2.286 18 I HA -0.238 3.927 4.170 -0.009 0.000 0.248 18 I C 2.160 178.243 176.117 -0.056 0.000 1.115 18 I CA 0.968 62.202 61.300 -0.111 0.000 1.392 18 I CB -0.256 37.829 38.000 0.142 0.000 1.065 18 I HN 0.282 nan 8.210 nan 0.000 0.418 19 L N 0.309 121.518 121.223 -0.024 0.000 2.275 19 L HA -0.162 4.172 4.340 -0.009 0.000 0.215 19 L C 2.638 179.482 176.870 -0.043 0.000 1.119 19 L CA 1.614 56.442 54.840 -0.020 0.000 0.790 19 L CB -0.848 41.209 42.059 -0.003 0.000 0.919 19 L HN 0.431 nan 8.230 nan 0.000 0.443 20 T N -2.465 112.039 114.554 -0.082 0.000 3.085 20 T HA 0.038 4.382 4.350 -0.009 0.000 0.263 20 T C 0.816 175.466 174.700 -0.084 0.000 1.127 20 T CA -0.045 62.005 62.100 -0.084 0.000 1.103 20 T CB -0.430 68.375 68.868 -0.105 0.000 0.921 20 T HN 0.082 nan 8.240 nan 0.000 0.510 21 L N 1.677 122.841 121.223 -0.098 0.000 2.455 21 L HA 0.242 4.576 4.340 -0.009 0.000 0.272 21 L C 1.316 178.182 176.870 -0.006 0.000 1.174 21 L CA 0.104 54.910 54.840 -0.056 0.000 0.869 21 L CB 0.557 42.597 42.059 -0.031 0.000 1.130 21 L HN 0.252 nan 8.230 nan 0.000 0.474 22 E N 1.423 121.629 120.200 0.010 0.000 2.434 22 E HA 0.048 4.392 4.350 -0.009 0.000 0.207 22 E C -0.422 176.199 176.600 0.035 0.000 0.929 22 E CA 0.040 56.450 56.400 0.017 0.000 1.001 22 E CB 0.602 30.308 29.700 0.010 0.000 1.016 22 E HN 0.807 nan 8.360 nan 0.000 0.502 23 N N -1.150 117.583 118.700 0.055 0.000 2.825 23 N HA 0.133 4.867 4.740 -0.009 0.000 0.253 23 N C -0.014 175.563 175.510 0.112 0.000 1.426 23 N CA -0.802 52.291 53.050 0.071 0.000 0.851 23 N CB 0.945 39.468 38.487 0.060 0.000 1.470 23 N HN -0.245 nan 8.380 nan 0.000 0.517 24 R N -0.522 120.055 120.500 0.128 0.000 2.096 24 R HA -0.125 4.209 4.340 -0.009 0.000 0.235 24 R C 0.981 177.464 176.300 0.306 0.000 1.127 24 R CA 1.688 57.907 56.100 0.198 0.000 0.968 24 R CB -0.111 30.307 30.300 0.196 0.000 0.861 24 R HN 0.751 nan 8.270 nan 0.000 0.440 25 E N 0.770 121.105 120.200 0.225 0.000 2.106 25 E HA -0.157 4.188 4.350 -0.009 0.000 0.192 25 E C 1.513 178.255 176.600 0.237 0.000 0.984 25 E CA 1.480 58.018 56.400 0.230 0.000 0.806 25 E CB 0.079 29.836 29.700 0.094 0.000 0.750 25 E HN 0.402 nan 8.360 nan 0.000 0.458 26 E N -0.659 119.646 120.200 0.175 0.000 2.118 26 E HA -0.209 4.135 4.350 -0.009 0.000 0.195 26 E C 2.175 178.907 176.600 0.220 0.000 0.992 26 E CA 1.279 57.772 56.400 0.156 0.000 0.804 26 E CB -0.203 29.551 29.700 0.091 0.000 0.741 26 E HN 0.369 nan 8.360 nan 0.000 0.458 27 C N 0.171 119.625 119.300 0.257 0.000 2.429 27 C HA -0.140 4.315 4.460 -0.009 0.000 0.277 27 C C 2.383 177.585 174.990 0.353 0.000 1.262 27 C CA 0.423 59.659 59.018 0.363 0.000 1.733 27 C CB -1.048 26.868 27.740 0.293 0.000 2.010 27 C HN 0.450 nan 8.230 nan 0.000 0.483 28 Y N 1.276 121.710 120.300 0.225 0.000 2.128 28 Y HA -0.268 4.276 4.550 -0.008 0.000 0.284 28 Y C 2.757 178.749 175.900 0.155 0.000 1.154 28 Y CA 1.995 60.198 58.100 0.172 0.000 1.149 28 Y CB -0.592 37.930 38.460 0.104 0.000 0.976 28 Y HN 0.443 nan 8.280 nan 0.000 0.505 29 Q N -1.441 118.533 119.800 0.289 0.000 2.084 29 Q HA -0.209 4.126 4.340 -0.009 0.000 0.202 29 Q C 2.115 178.204 176.000 0.149 0.000 0.978 29 Q CA 1.775 57.691 55.803 0.188 0.000 0.844 29 Q CB -0.449 28.384 28.738 0.158 0.000 0.898 29 Q HN 0.494 nan 8.270 nan 0.000 0.426 30 F N 0.181 120.131 119.950 -0.001 0.000 2.128 30 F HA -0.137 4.385 4.527 -0.010 0.000 0.295 30 F C 1.590 177.252 175.800 -0.229 0.000 1.100 30 F CA 1.142 59.048 58.000 -0.157 0.000 1.260 30 F CB -0.188 38.642 39.000 -0.284 0.000 1.009 30 F HN -0.071 nan 8.300 nan 0.000 0.476 31 F N 0.635 120.525 119.950 -0.099 0.000 2.293 31 F HA -0.097 4.424 4.527 -0.010 0.000 0.300 31 F C 2.264 177.958 175.800 -0.177 0.000 1.086 31 F CA 1.584 59.457 58.000 -0.213 0.000 1.375 31 F CB -0.927 38.018 39.000 -0.092 0.000 1.045 31 F HN 0.050 nan 8.300 nan 0.000 0.516 32 D N 0.056 120.482 120.400 0.044 0.000 2.144 32 D HA -0.178 4.456 4.640 -0.009 0.000 0.199 32 D C 1.725 177.991 176.300 -0.056 0.000 0.984 32 D CA 1.449 55.462 54.000 0.023 0.000 0.834 32 D CB -0.079 40.769 40.800 0.080 0.000 0.955 32 D HN 0.035 nan 8.370 nan 0.000 0.465 33 D N -0.555 119.768 120.400 -0.127 0.000 2.117 33 D HA -0.102 4.532 4.640 -0.009 0.000 0.198 33 D C 1.921 178.080 176.300 -0.236 0.000 0.982 33 D CA 0.452 54.357 54.000 -0.159 0.000 0.828 33 D CB -0.215 40.492 40.800 -0.155 0.000 0.967 33 D HN 0.230 nan 8.370 nan 0.000 0.464 34 L N -0.438 120.532 121.223 -0.422 0.000 2.131 34 L HA 0.075 4.409 4.340 -0.009 0.000 0.206 34 L C 0.335 177.098 176.870 -0.179 0.000 1.087 34 L CA 0.940 55.536 54.840 -0.407 0.000 0.767 34 L CB 0.386 41.993 42.059 -0.753 0.000 0.917 34 L HN -0.004 nan 8.230 nan 0.000 0.441 35 C N -1.291 117.947 119.300 -0.105 0.000 2.779 35 C HA 0.618 5.072 4.460 -0.009 0.000 0.314 35 C C 0.518 175.501 174.990 -0.012 0.000 1.231 35 C CA -0.601 58.403 59.018 -0.023 0.000 1.652 35 C CB 1.453 29.221 27.740 0.046 0.000 2.198 35 C HN 0.509 nan 8.230 nan 0.000 0.483 36 T N -0.803 113.749 114.554 -0.003 0.000 2.828 36 T HA 0.315 4.659 4.350 -0.009 0.000 0.290 36 T C 1.122 175.828 174.700 0.009 0.000 1.019 36 T CA -0.388 61.713 62.100 0.002 0.000 1.031 36 T CB 0.560 69.429 68.868 0.001 0.000 1.001 36 T HN 0.394 nan 8.240 nan 0.000 0.531 37 V N 1.936 121.857 119.914 0.012 0.000 2.332 37 V HA -0.209 3.905 4.120 -0.009 0.000 0.248 37 V C 2.714 178.813 176.094 0.008 0.000 1.055 37 V CA 2.128 64.437 62.300 0.015 0.000 1.038 37 V CB -1.065 30.770 31.823 0.019 0.000 0.651 37 V HN 0.805 nan 8.190 nan 0.000 0.450 38 N N 0.023 118.727 118.700 0.006 0.000 2.120 38 N HA -0.167 4.567 4.740 -0.009 0.000 0.188 38 N C 1.839 177.351 175.510 0.002 0.000 1.024 38 N CA 1.504 54.557 53.050 0.004 0.000 0.852 38 N CB -0.296 38.194 38.487 0.004 0.000 1.003 38 N HN 0.609 nan 8.380 nan 0.000 0.424 39 E N 0.398 120.601 120.200 0.004 0.000 2.051 39 E HA -0.099 4.246 4.350 -0.009 0.000 0.192 39 E C 2.015 178.612 176.600 -0.005 0.000 0.991 39 E CA 0.820 57.224 56.400 0.006 0.000 0.799 39 E CB -0.131 29.578 29.700 0.014 0.000 0.748 39 E HN 0.331 nan 8.360 nan 0.000 0.449 40 I N 0.979 121.543 120.570 -0.010 0.000 2.226 40 I HA -0.305 3.860 4.170 -0.009 0.000 0.245 40 I C 2.788 178.875 176.117 -0.049 0.000 1.100 40 I CA 1.160 62.434 61.300 -0.044 0.000 1.374 40 I CB -0.223 37.754 38.000 -0.037 0.000 1.057 40 I HN 0.150 nan 8.210 nan 0.000 0.413 41 Q N 0.241 120.026 119.800 -0.024 0.000 2.096 41 Q HA -0.255 4.080 4.340 -0.009 0.000 0.204 41 Q C 2.360 178.350 176.000 -0.017 0.000 0.982 41 Q CA 2.178 57.970 55.803 -0.018 0.000 0.850 41 Q CB -0.074 28.661 28.738 -0.005 0.000 0.901 41 Q HN 0.400 nan 8.270 nan 0.000 0.422 42 S N -0.186 115.507 115.700 -0.011 0.000 2.368 42 S HA -0.099 4.365 4.470 -0.009 0.000 0.225 42 S C 1.900 176.497 174.600 -0.004 0.000 1.030 42 S CA 0.970 59.167 58.200 -0.003 0.000 0.999 42 S CB -0.217 62.985 63.200 0.004 0.000 0.844 42 S HN 0.436 nan 8.310 nan 0.000 0.459 43 L N 0.684 121.895 121.223 -0.019 0.000 2.056 43 L HA -0.041 4.294 4.340 -0.009 0.000 0.207 43 L C 2.837 179.690 176.870 -0.029 0.000 1.078 43 L CA 1.417 56.242 54.840 -0.025 0.000 0.749 43 L CB -0.828 41.188 42.059 -0.072 0.000 0.901 43 L HN 0.367 nan 8.230 nan 0.000 0.433 44 S N -0.404 115.264 115.700 -0.053 0.000 2.368 44 S HA -0.240 4.224 4.470 -0.009 0.000 0.225 44 S C 1.975 176.563 174.600 -0.021 0.000 1.030 44 S CA 1.470 59.642 58.200 -0.047 0.000 0.999 44 S CB -0.062 63.105 63.200 -0.055 0.000 0.844 44 S HN 0.438 nan 8.310 nan 0.000 0.459 45 Q N 0.095 119.886 119.800 -0.015 0.000 2.084 45 Q HA -0.065 4.270 4.340 -0.009 0.000 0.202 45 Q C 2.506 178.500 176.000 -0.010 0.000 0.978 45 Q CA 1.413 57.209 55.803 -0.013 0.000 0.844 45 Q CB -0.148 28.584 28.738 -0.010 0.000 0.898 45 Q HN 0.517 nan 8.270 nan 0.000 0.426 46 R N 0.162 120.668 120.500 0.012 0.000 2.081 46 R HA -0.156 4.178 4.340 -0.009 0.000 0.235 46 R C 2.282 178.579 176.300 -0.005 0.000 1.131 46 R CA 1.142 57.258 56.100 0.028 0.000 0.960 46 R CB -0.451 29.912 30.300 0.105 0.000 0.856 46 R HN 0.162 nan 8.270 nan 0.000 0.436 47 L N 1.147 122.402 121.223 0.053 0.000 2.083 47 L HA -0.184 4.151 4.340 -0.009 0.000 0.209 47 L C 2.088 178.929 176.870 -0.047 0.000 1.083 47 L CA 1.775 56.643 54.840 0.046 0.000 0.752 47 L CB -0.347 41.763 42.059 0.086 0.000 0.899 47 L HN 0.112 nan 8.230 nan 0.000 0.433 48 Q N -0.660 119.119 119.800 -0.035 0.000 2.084 48 Q HA -0.143 4.192 4.340 -0.009 0.000 0.202 48 Q C 2.374 178.338 176.000 -0.059 0.000 0.978 48 Q CA 1.857 57.635 55.803 -0.041 0.000 0.844 48 Q CB -0.804 27.913 28.738 -0.034 0.000 0.898 48 Q HN 0.475 nan 8.270 nan 0.000 0.426 49 V N 1.336 121.207 119.914 -0.072 0.000 2.287 49 V HA -0.291 3.824 4.120 -0.009 0.000 0.248 49 V C 2.421 178.441 176.094 -0.124 0.000 1.053 49 V CA 1.918 64.175 62.300 -0.071 0.000 1.027 49 V CB -1.189 30.598 31.823 -0.060 0.000 0.646 49 V HN 0.354 nan 8.190 nan 0.000 0.447 50 A N -0.315 122.336 122.820 -0.282 0.000 1.883 50 A HA -0.205 4.109 4.320 -0.009 0.000 0.217 50 A C 1.693 179.154 177.584 -0.204 0.000 1.186 50 A CA 1.610 53.387 52.037 -0.432 0.000 0.624 50 A CB -0.352 18.002 19.000 -1.077 0.000 0.822 50 A HN 0.565 nan 8.150 nan 0.000 0.444 54 K N 1.495 121.872 120.400 -0.037 0.000 2.148 54 K HA -0.087 4.227 4.320 -0.009 0.000 0.204 54 K C 1.576 178.141 176.600 -0.059 0.000 1.050 54 K CA 1.332 57.589 56.287 -0.049 0.000 0.942 54 K CB -0.038 32.437 32.500 -0.042 0.000 0.724 54 K HN 0.392 nan 8.250 nan 0.000 0.446 55 Q N -0.579 119.196 119.800 -0.042 0.000 2.435 55 Q HA -0.006 4.329 4.340 -0.009 0.000 0.207 55 Q C 0.675 176.521 176.000 -0.258 0.000 0.956 55 Q CA 0.662 56.401 55.803 -0.106 0.000 0.917 55 Q CB 0.501 29.230 28.738 -0.015 0.000 0.997 55 Q HN 0.530 nan 8.270 nan 0.000 0.497 56 G N -0.091 108.587 108.800 -0.203 0.000 2.130 56 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.216 56 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.216 56 G C -0.521 174.199 174.900 -0.300 0.000 0.999 56 G CA -0.502 44.453 45.100 -0.241 0.000 0.686 56 G HN 0.217 nan 8.290 nan 0.000 0.515 57 Y N 1.527 121.755 120.300 -0.120 0.000 2.326 57 Y HA 0.491 5.035 4.550 -0.010 0.000 0.333 57 Y C 1.712 177.483 175.900 -0.216 0.000 1.240 57 Y CA 0.398 58.422 58.100 -0.126 0.000 1.365 57 Y CB 0.726 39.135 38.460 -0.085 0.000 1.289 57 Y HN 0.320 nan 8.280 nan 0.000 0.548 58 T N -1.303 113.246 114.554 -0.009 0.000 2.860 58 T HA 0.043 4.387 4.350 -0.009 0.000 0.299 58 T C 0.646 175.264 174.700 -0.137 0.000 1.045 58 T CA -0.345 61.651 62.100 -0.174 0.000 1.071 58 T CB 0.384 69.212 68.868 -0.067 0.000 0.985 58 T HN 0.514 nan 8.240 nan 0.000 0.537 59 Y N 1.088 121.410 120.300 0.038 0.000 2.224 59 Y HA 0.071 4.617 4.550 -0.006 0.000 0.289 59 Y C 2.929 178.836 175.900 0.012 0.000 1.146 59 Y CA 0.982 59.094 58.100 0.021 0.000 1.182 59 Y CB -1.461 37.009 38.460 0.017 0.000 0.983 59 Y HN 0.851 nan 8.280 nan 0.000 0.524 60 A N -0.134 122.765 122.820 0.132 0.000 1.892 60 A HA -0.234 4.080 4.320 -0.009 0.000 0.218 60 A C 2.324 179.931 177.584 0.038 0.000 1.188 60 A CA 2.537 54.618 52.037 0.072 0.000 0.631 60 A CB -1.305 17.725 19.000 0.050 0.000 0.822 60 A HN 0.439 nan 8.150 nan 0.000 0.447 61 T N 0.233 114.802 114.554 0.025 0.000 2.788 61 T HA -0.066 4.278 4.350 -0.009 0.000 0.268 61 T C 1.774 176.434 174.700 -0.067 0.000 1.044 61 T CA 1.472 63.557 62.100 -0.024 0.000 1.139 61 T CB -0.401 68.465 68.868 -0.004 0.000 0.867 61 T HN 0.448 nan 8.240 nan 0.000 0.454 62 I N 0.854 121.417 120.570 -0.012 0.000 2.252 62 I HA -0.120 4.044 4.170 -0.009 0.000 0.245 62 I C 2.724 178.838 176.117 -0.005 0.000 1.102 62 I CA 1.188 62.480 61.300 -0.014 0.000 1.385 62 I CB -0.401 37.644 38.000 0.075 0.000 1.064 62 I HN 0.270 nan 8.210 nan 0.000 0.414 63 E N 0.586 120.803 120.200 0.028 0.000 2.049 63 E HA -0.345 3.999 4.350 -0.009 0.000 0.198 63 E C 2.169 178.764 176.600 -0.008 0.000 1.007 63 E CA 1.764 58.174 56.400 0.016 0.000 0.809 63 E CB -0.216 29.501 29.700 0.029 0.000 0.749 63 E HN 0.515 nan 8.360 nan 0.000 0.450 64 Q N 0.131 119.921 119.800 -0.016 0.000 2.030 64 Q HA -0.206 4.129 4.340 -0.009 0.000 0.204 64 Q C 2.009 177.981 176.000 -0.045 0.000 0.986 64 Q CA 1.422 57.208 55.803 -0.028 0.000 0.843 64 Q CB 0.197 28.916 28.738 -0.032 0.000 0.904 64 Q HN 0.161 nan 8.270 nan 0.000 0.420 65 E N -0.458 119.697 120.200 -0.074 0.000 2.140 65 E HA -0.064 4.280 4.350 -0.009 0.000 0.191 65 E C 2.041 178.597 176.600 -0.072 0.000 0.973 65 E CA 1.152 57.496 56.400 -0.093 0.000 0.829 65 E CB 0.142 29.742 29.700 -0.167 0.000 0.781 65 E HN 0.395 nan 8.360 nan 0.000 0.466 66 S N -0.955 114.708 115.700 -0.062 0.000 2.496 66 S HA 0.138 4.603 4.470 -0.009 0.000 0.224 66 S C 1.749 176.332 174.600 -0.029 0.000 0.996 66 S CA 0.980 59.153 58.200 -0.045 0.000 0.927 66 S CB 0.405 63.581 63.200 -0.039 0.000 0.774 66 S HN 0.303 nan 8.310 nan 0.000 0.524 67 G N 1.517 110.302 108.800 -0.024 0.000 2.336 67 G HA2 -0.198 3.756 3.960 -0.009 0.000 0.233 67 G HA3 -0.198 3.756 3.960 -0.009 0.000 0.233 67 G C 0.442 175.336 174.900 -0.010 0.000 1.053 67 G CA -0.029 45.062 45.100 -0.015 0.000 0.625 67 G HN 1.533 nan 8.290 nan 0.000 0.511 68 A N 1.011 123.825 122.820 -0.011 0.000 2.598 68 A HA 0.478 4.793 4.320 -0.009 0.000 0.239 68 A C 1.243 178.824 177.584 -0.004 0.000 1.032 68 A CA 1.406 53.440 52.037 -0.006 0.000 0.760 68 A CB -0.108 18.889 19.000 -0.006 0.000 0.946 68 A HN 2.242 nan 8.150 nan 0.000 0.512 69 S N 2.103 117.801 115.700 -0.004 0.000 2.573 69 S HA 0.109 4.573 4.470 -0.009 0.000 0.277 69 S C 1.238 175.832 174.600 -0.010 0.000 1.346 69 S CA 0.419 58.617 58.200 -0.005 0.000 1.034 69 S CB 0.897 64.094 63.200 -0.004 0.000 0.879 69 S HN 1.098 nan 8.310 nan 0.000 0.528 70 T N 1.483 116.029 114.554 -0.013 0.000 2.867 70 T HA -0.049 4.296 4.350 -0.009 0.000 0.268 70 T C 1.904 176.579 174.700 -0.041 0.000 1.057 70 T CA 1.550 63.633 62.100 -0.027 0.000 1.136 70 T CB -0.988 67.867 68.868 -0.022 0.000 0.874 70 T HN 0.850 nan 8.240 nan 0.000 0.466 71 A N 0.389 123.194 122.820 -0.026 0.000 1.930 71 A HA -0.022 4.292 4.320 -0.009 0.000 0.217 71 A C 2.585 180.159 177.584 -0.017 0.000 1.175 71 A CA 2.222 54.246 52.037 -0.022 0.000 0.627 71 A CB -1.231 17.763 19.000 -0.011 0.000 0.815 71 A HN 0.546 nan 8.150 nan 0.000 0.443 72 T N 0.405 114.952 114.554 -0.012 0.000 2.708 72 T HA -0.097 4.248 4.350 -0.009 0.000 0.266 72 T C 1.783 176.475 174.700 -0.013 0.000 1.037 72 T CA 1.565 63.664 62.100 -0.003 0.000 1.146 72 T CB -0.426 68.442 68.868 0.001 0.000 0.865 72 T HN 0.431 nan 8.240 nan 0.000 0.435 73 I N 0.939 121.490 120.570 -0.032 0.000 2.208 73 I HA -0.193 3.972 4.170 -0.009 0.000 0.245 73 I C 2.763 178.825 176.117 -0.092 0.000 1.097 73 I CA 1.011 62.278 61.300 -0.054 0.000 1.363 73 I CB -0.408 37.556 38.000 -0.060 0.000 1.051 73 I HN 0.230 nan 8.210 nan 0.000 0.413 74 S N 0.620 116.262 115.700 -0.097 0.000 2.368 74 S HA -0.170 4.295 4.470 -0.009 0.000 0.225 74 S C 2.211 176.806 174.600 -0.008 0.000 1.030 74 S CA 1.351 59.500 58.200 -0.084 0.000 0.999 74 S CB -0.140 63.020 63.200 -0.067 0.000 0.844 74 S HN 0.322 nan 8.310 nan 0.000 0.459 75 R N 0.022 120.528 120.500 0.011 0.000 2.075 75 R HA -0.011 4.323 4.340 -0.009 0.000 0.232 75 R C 2.273 178.622 176.300 0.082 0.000 1.126 75 R CA 1.502 57.632 56.100 0.050 0.000 0.963 75 R CB -0.563 29.765 30.300 0.047 0.000 0.858 75 R HN 0.338 nan 8.270 nan 0.000 0.435 76 V N 1.626 121.572 119.914 0.053 0.000 2.307 76 V HA -0.244 3.871 4.120 -0.009 0.000 0.245 76 V C 2.311 178.422 176.094 0.029 0.000 1.045 76 V CA 1.724 64.053 62.300 0.048 0.000 1.024 76 V CB -0.449 31.342 31.823 -0.054 0.000 0.651 76 V HN 0.188 nan 8.190 nan 0.000 0.449 77 K N 1.134 121.541 120.400 0.012 0.000 2.074 77 K HA -0.214 4.100 4.320 -0.009 0.000 0.209 77 K C 2.231 178.884 176.600 0.088 0.000 1.048 77 K CA 1.782 58.085 56.287 0.028 0.000 0.926 77 K CB -0.579 31.921 32.500 0.000 0.000 0.713 77 K HN 0.326 nan 8.250 nan 0.000 0.444 78 R N -0.094 120.510 120.500 0.175 0.000 2.073 78 R HA -0.058 4.276 4.340 -0.009 0.000 0.234 78 R C 2.177 178.654 176.300 0.294 0.000 1.134 78 R CA 1.841 58.146 56.100 0.342 0.000 0.952 78 R CB -0.340 30.120 30.300 0.267 0.000 0.850 78 R HN 0.241 nan 8.270 nan 0.000 0.433 79 S N 1.143 116.972 115.700 0.215 0.000 2.368 79 S HA -0.152 4.313 4.470 -0.009 0.000 0.225 79 S C 1.730 176.450 174.600 0.201 0.000 1.030 79 S CA 1.007 59.339 58.200 0.221 0.000 0.999 79 S CB -0.266 63.108 63.200 0.289 0.000 0.844 79 S HN 0.233 nan 8.310 nan 0.000 0.459 80 L N 1.627 122.947 121.223 0.161 0.000 2.046 80 L HA -0.078 4.256 4.340 -0.009 0.000 0.208 80 L C 2.241 179.065 176.870 -0.078 0.000 1.077 80 L CA 1.784 56.674 54.840 0.083 0.000 0.747 80 L CB -0.506 41.533 42.059 -0.035 0.000 0.896 80 L HN 0.272 nan 8.230 nan 0.000 0.432 81 Q N -2.340 117.312 119.800 -0.247 0.000 2.250 81 Q HA -0.082 4.253 4.340 -0.009 0.000 0.200 81 Q C 0.958 176.532 176.000 -0.711 0.000 0.941 81 Q CA 0.972 56.363 55.803 -0.687 0.000 0.872 81 Q CB 0.143 28.022 28.738 -1.432 0.000 0.965 81 Q HN 0.572 nan 8.270 nan 0.000 0.480 82 W N -0.314 121.014 121.300 0.048 0.000 2.518 82 W HA 0.345 5.005 4.660 0.001 0.000 0.352 82 W C 0.671 177.210 176.519 0.033 0.000 0.952 82 W CA -0.057 57.309 57.345 0.035 0.000 1.624 82 W CB 0.344 29.821 29.460 0.028 0.000 1.135 82 W HN 0.032 nan 8.180 nan 0.000 0.540 83 G N 1.096 109.996 108.800 0.167 0.000 3.022 83 G HA2 0.009 3.963 3.960 -0.009 0.000 0.157 83 G HA3 0.009 3.963 3.960 -0.009 0.000 0.157 83 G C 0.706 175.644 174.900 0.063 0.000 1.468 83 G CA -0.087 45.081 45.100 0.114 0.000 1.058 83 G HN -0.122 nan 8.290 nan 0.000 0.581 84 N N 0.804 119.518 118.700 0.023 0.000 2.270 84 N HA 0.100 4.835 4.740 -0.009 0.000 0.198 84 N C -0.318 175.185 175.510 -0.010 0.000 1.117 84 N CA 0.341 53.390 53.050 -0.001 0.000 0.845 84 N CB 0.522 38.991 38.487 -0.030 0.000 0.980 84 N HN 0.414 nan 8.380 nan 0.000 0.486 85 D N -0.563 119.839 120.400 0.003 0.000 3.059 85 D HA -0.201 4.434 4.640 -0.009 0.000 0.220 85 D C 0.952 177.251 176.300 -0.003 0.000 1.169 85 D CA 0.924 54.928 54.000 0.006 0.000 0.902 85 D CB -1.186 39.612 40.800 -0.003 0.000 1.116 85 D HN 0.413 nan 8.370 nan 0.000 0.417 86 A N -0.782 122.012 122.820 -0.043 0.000 1.975 86 A HA -0.047 4.267 4.320 -0.009 0.000 0.215 86 A C 1.847 179.396 177.584 -0.059 0.000 1.170 86 A CA 0.818 52.803 52.037 -0.087 0.000 0.656 86 A CB -0.346 18.555 19.000 -0.166 0.000 0.821 86 A HN 0.273 nan 8.150 nan 0.000 0.449 87 Y N 1.351 121.635 120.300 -0.026 0.000 2.128 87 Y HA -0.119 4.424 4.550 -0.011 0.000 0.284 87 Y C 1.971 177.856 175.900 -0.025 0.000 1.154 87 Y CA 1.184 59.270 58.100 -0.024 0.000 1.149 87 Y CB -1.224 37.225 38.460 -0.019 0.000 0.976 87 Y HN 0.143 nan 8.280 nan 0.000 0.505 91 L N 1.818 123.068 121.223 0.045 0.000 2.083 91 L HA -0.074 4.261 4.340 -0.009 0.000 0.209 91 L C 1.941 178.823 176.870 0.019 0.000 1.083 91 L CA 1.950 56.812 54.840 0.036 0.000 0.752 91 L CB -0.692 41.391 42.059 0.040 0.000 0.899 91 L HN 0.346 nan 8.230 nan 0.000 0.433 92 D N -0.322 120.087 120.400 0.015 0.000 2.144 92 D HA -0.062 4.573 4.640 -0.009 0.000 0.200 92 D C 1.358 177.661 176.300 0.005 0.000 0.978 92 D CA 0.734 54.738 54.000 0.006 0.000 0.833 92 D CB 0.007 40.809 40.800 0.002 0.000 0.961 92 D HN 0.242 nan 8.370 nan 0.000 0.470 96 I N 1.503 122.077 120.570 0.008 0.000 2.436 96 I HA 0.109 4.273 4.170 -0.009 0.000 0.289 96 I C 0.885 177.002 176.117 0.000 0.000 1.083 96 I CA 0.155 61.460 61.300 0.008 0.000 1.372 96 I CB 0.329 38.337 38.000 0.013 0.000 1.408 96 I HN -0.117 nan 8.210 nan 0.000 0.516 97 E N 5.779 125.977 120.200 -0.004 0.000 2.223 97 E HA 0.278 4.622 4.350 -0.009 0.000 0.282 97 E C 0.155 176.742 176.600 -0.022 0.000 1.046 97 E CA 0.064 56.456 56.400 -0.013 0.000 0.857 97 E CB 1.197 30.889 29.700 -0.015 0.000 1.055 97 E HN 0.717 nan 8.360 nan 0.000 0.409 98 T N 0.000 114.538 114.554 -0.027 0.000 3.816 98 T HA 0.000 4.344 4.350 -0.009 0.000 0.228 98 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 98 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 98 T HN 0.000 nan 8.240 nan 0.000 0.658