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 2pqa_1_D DATA FIRST_RESID 4 DATA SEQUENCE MMDLPRSRIN AGMLAQFIDK PVCFVGRLEK IHPTGKMFIL SDGEGKNGTI DATA SEQUENCE ELMEPLDEEI SGIVEVVGRV TAKATILCTS YVQFKEDSHP FDLGLYNEAV DATA SEQUENCE KIIHDFPQFY PLGI 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.325 176.300 0.041 0.000 1.140 4 M CA 0.000 55.322 55.300 0.037 0.000 0.988 4 M CB 0.000 32.624 32.600 0.041 0.000 1.302 5 M N 0.674 120.296 119.600 0.036 0.000 2.628 5 M HA 0.197 4.678 4.480 0.002 0.000 0.232 5 M C -0.189 176.131 176.300 0.033 0.000 1.128 5 M CA 0.836 56.158 55.300 0.036 0.000 1.040 5 M CB -0.741 31.877 32.600 0.030 0.000 1.608 5 M HN 0.299 nan 8.290 nan 0.000 0.507 6 D N 0.184 120.603 120.400 0.032 0.000 2.431 6 D HA 0.337 4.978 4.640 0.002 0.000 0.213 6 D C 0.156 176.475 176.300 0.033 0.000 1.130 6 D CA 0.226 54.243 54.000 0.028 0.000 0.834 6 D CB 0.825 41.638 40.800 0.023 0.000 0.985 6 D HN 0.228 nan 8.370 nan 0.000 0.504 7 L N 0.436 121.684 121.223 0.041 0.000 2.304 7 L HA 0.520 4.861 4.340 0.002 0.000 0.268 7 L C -2.189 174.716 176.870 0.059 0.000 1.010 7 L CA -2.193 52.676 54.840 0.048 0.000 0.813 7 L CB 1.209 43.299 42.059 0.052 0.000 1.315 7 L HN -0.283 nan 8.230 nan 0.000 0.445 8 P HA 0.261 nan 4.420 nan 0.000 0.276 8 P C -1.318 176.047 177.300 0.108 0.000 1.235 8 P CA -0.298 62.854 63.100 0.086 0.000 0.772 8 P CB 0.508 32.262 31.700 0.090 0.000 0.871 9 R N 1.830 122.400 120.500 0.117 0.000 2.288 9 R HA 0.393 4.734 4.340 0.002 0.000 0.326 9 R C -0.130 176.256 176.300 0.144 0.000 0.959 9 R CA -0.359 55.816 56.100 0.125 0.000 0.834 9 R CB 0.929 31.294 30.300 0.110 0.000 1.157 9 R HN 0.377 nan 8.270 nan 0.000 0.470 10 S N 2.760 118.552 115.700 0.152 0.000 2.549 10 S HA 0.107 4.578 4.470 0.002 0.000 0.286 10 S C 0.144 174.784 174.600 0.066 0.000 1.314 10 S CA -0.161 58.126 58.200 0.144 0.000 1.062 10 S CB 0.391 63.667 63.200 0.127 0.000 0.865 10 S HN 0.368 nan 8.310 nan 0.000 0.498 11 R N 2.577 123.138 120.500 0.102 0.000 2.216 11 R HA 0.459 4.801 4.340 0.002 0.000 0.332 11 R C -0.338 175.991 176.300 0.049 0.000 1.056 11 R CA -0.089 56.058 56.100 0.078 0.000 0.901 11 R CB 0.510 30.852 30.300 0.070 0.000 1.039 11 R HN 0.535 nan 8.270 nan 0.000 0.456 12 I N 3.029 123.574 120.570 -0.041 0.000 2.689 12 I HA 0.288 4.459 4.170 0.002 0.000 0.299 12 I C -1.010 175.017 176.117 -0.149 0.000 1.059 12 I CA -1.096 60.107 61.300 -0.162 0.000 1.055 12 I CB 2.143 40.036 38.000 -0.178 0.000 1.243 12 I HN 0.693 nan 8.210 nan 0.000 0.425 13 N N 5.293 123.912 118.700 -0.135 0.000 2.471 13 N HA 0.521 5.263 4.740 0.002 0.000 0.288 13 N C -0.686 174.916 175.510 0.154 0.000 1.220 13 N CA -0.692 52.279 53.050 -0.133 0.000 0.893 13 N CB 1.353 39.775 38.487 -0.108 0.000 1.256 13 N HN 0.545 nan 8.380 nan 0.000 0.534 14 A N -1.072 121.967 122.820 0.365 0.000 2.522 14 A HA 0.510 4.831 4.320 0.002 0.000 0.256 14 A C 1.282 178.946 177.584 0.134 0.000 1.086 14 A CA 0.645 52.869 52.037 0.312 0.000 0.763 14 A CB -1.452 17.741 19.000 0.321 0.000 1.024 14 A HN 1.467 nan 8.150 nan 0.000 0.502 15 G N 1.574 110.434 108.800 0.100 0.000 3.180 15 G HA2 -0.214 3.747 3.960 0.002 0.000 0.197 15 G HA3 -0.214 3.747 3.960 0.002 0.000 0.197 15 G C 0.908 175.848 174.900 0.065 0.000 1.149 15 G CA 0.327 45.464 45.100 0.062 0.000 0.847 15 G HN 0.548 nan 8.290 nan 0.000 0.469 16 M N 1.130 120.771 119.600 0.067 0.000 2.509 16 M HA 0.401 4.882 4.480 0.002 0.000 0.250 16 M C 2.333 178.756 176.300 0.205 0.000 1.132 16 M CA 0.226 55.593 55.300 0.110 0.000 1.080 16 M CB -0.083 32.487 32.600 -0.051 0.000 1.408 16 M HN 0.290 nan 8.290 nan 0.000 0.484 17 L N 0.444 121.745 121.223 0.131 0.000 1.991 17 L HA -0.299 4.042 4.340 0.002 0.000 0.221 17 L C 2.842 179.795 176.870 0.138 0.000 1.079 17 L CA 1.853 56.766 54.840 0.122 0.000 0.778 17 L CB -0.934 41.159 42.059 0.056 0.000 0.893 17 L HN 0.362 nan 8.230 nan 0.000 0.437 18 A N -0.533 122.343 122.820 0.093 0.000 1.908 18 A HA -0.272 4.049 4.320 0.002 0.000 0.218 18 A C 2.084 179.700 177.584 0.054 0.000 1.181 18 A CA 1.920 53.992 52.037 0.057 0.000 0.627 18 A CB -0.546 18.473 19.000 0.033 0.000 0.818 18 A HN 0.531 nan 8.150 nan 0.000 0.445 19 Q N -1.782 118.065 119.800 0.078 0.000 2.515 19 Q HA 0.111 4.452 4.340 0.002 0.000 0.212 19 Q C 0.122 176.018 176.000 -0.174 0.000 0.970 19 Q CA 0.680 56.464 55.803 -0.032 0.000 0.941 19 Q CB -0.176 28.536 28.738 -0.043 0.000 0.998 19 Q HN 0.693 nan 8.270 nan 0.000 0.518 20 F N -0.443 119.495 119.950 -0.020 0.000 2.764 20 F HA 0.328 4.856 4.527 0.001 0.000 0.310 20 F C 0.044 175.842 175.800 -0.003 0.000 1.124 20 F CA -0.947 57.048 58.000 -0.008 0.000 1.252 20 F CB 0.483 39.483 39.000 -0.000 0.000 1.010 20 F HN -0.083 nan 8.300 nan 0.000 0.518 21 I N 1.256 121.878 120.570 0.088 0.000 2.826 21 I HA -0.159 4.012 4.170 0.002 0.000 0.295 21 I C 1.098 177.240 176.117 0.042 0.000 1.213 21 I CA 1.009 62.340 61.300 0.052 0.000 1.436 21 I CB 0.220 38.230 38.000 0.016 0.000 1.348 21 I HN 0.304 nan 8.210 nan 0.000 0.570 22 D N 2.908 123.335 120.400 0.045 0.000 2.792 22 D HA -0.189 4.452 4.640 0.002 0.000 0.192 22 D C -0.070 176.267 176.300 0.061 0.000 1.007 22 D CA 1.405 55.427 54.000 0.038 0.000 1.020 22 D CB -0.393 40.418 40.800 0.018 0.000 1.089 22 D HN 0.533 nan 8.370 nan 0.000 0.438 23 K N 0.535 120.999 120.400 0.106 0.000 2.130 23 K HA 0.506 4.827 4.320 0.002 0.000 0.268 23 K C -2.551 174.139 176.600 0.150 0.000 0.983 23 K CA -1.765 54.609 56.287 0.146 0.000 0.893 23 K CB 1.238 33.876 32.500 0.229 0.000 1.066 23 K HN -0.007 nan 8.250 nan 0.000 0.450 24 P HA -0.041 nan 4.420 nan 0.000 0.267 24 P C -0.804 176.568 177.300 0.120 0.000 1.205 24 P CA -0.241 62.923 63.100 0.106 0.000 0.765 24 P CB 0.599 32.356 31.700 0.095 0.000 0.828 25 V N 0.856 120.827 119.914 0.094 0.000 3.130 25 V HA 0.676 4.797 4.120 0.002 0.000 0.310 25 V C -1.096 175.057 176.094 0.098 0.000 1.158 25 V CA -0.993 61.353 62.300 0.077 0.000 1.029 25 V CB 2.137 33.985 31.823 0.042 0.000 1.057 25 V HN 0.631 nan 8.190 nan 0.000 0.436 26 C N 3.260 122.624 119.300 0.107 0.000 2.344 26 C HA 0.776 5.237 4.460 0.002 0.000 0.326 26 C C -0.861 174.234 174.990 0.176 0.000 1.201 26 C CA -0.557 58.545 59.018 0.140 0.000 1.410 26 C CB -0.388 27.436 27.740 0.141 0.000 2.070 26 C HN 0.924 nan 8.230 nan 0.000 0.445 27 F N 6.334 126.299 119.950 0.024 0.000 2.477 27 F HA 0.711 5.239 4.527 0.002 0.000 0.335 27 F C -0.704 175.082 175.800 -0.024 0.000 1.130 27 F CA -0.467 57.545 58.000 0.019 0.000 0.948 27 F CB 1.347 40.342 39.000 -0.008 0.000 1.154 27 F HN 0.367 nan 8.300 nan 0.000 0.439 28 V N 5.798 125.549 119.914 -0.272 0.000 2.459 28 V HA 0.934 5.055 4.120 0.002 0.000 0.295 28 V C 0.142 176.018 176.094 -0.363 0.000 1.029 28 V CA -0.181 61.903 62.300 -0.360 0.000 0.874 28 V CB 0.910 32.300 31.823 -0.720 0.000 0.985 28 V HN 1.018 nan 8.190 nan 0.000 0.438 29 G N 3.611 112.330 108.800 -0.135 0.000 2.548 29 G HA2 0.529 4.490 3.960 0.002 0.000 0.301 29 G HA3 0.529 4.490 3.960 0.002 0.000 0.301 29 G C -1.532 173.374 174.900 0.011 0.000 1.349 29 G CA -1.045 44.048 45.100 -0.011 0.000 0.792 29 G HN 0.629 nan 8.290 nan 0.000 0.481 30 R N -0.239 120.294 120.500 0.055 0.000 2.340 30 R HA 0.498 4.839 4.340 0.002 0.000 0.300 30 R C -0.141 176.193 176.300 0.056 0.000 1.069 30 R CA -0.610 55.514 56.100 0.039 0.000 0.984 30 R CB 0.857 31.188 30.300 0.053 0.000 1.003 30 R HN 0.485 nan 8.270 nan 0.000 0.459 31 L N 3.972 125.203 121.223 0.014 0.000 2.455 31 L HA 0.066 4.407 4.340 0.002 0.000 0.272 31 L C 0.456 177.343 176.870 0.029 0.000 1.174 31 L CA 0.704 55.550 54.840 0.011 0.000 0.869 31 L CB 0.913 42.918 42.059 -0.089 0.000 1.130 31 L HN 0.771 nan 8.230 nan 0.000 0.474 32 E N 3.578 123.815 120.200 0.060 0.000 2.256 32 E HA 0.155 4.506 4.350 0.002 0.000 0.198 32 E C -0.225 176.398 176.600 0.039 0.000 0.908 32 E CA 0.338 56.768 56.400 0.050 0.000 0.915 32 E CB 0.420 30.157 29.700 0.060 0.000 0.890 32 E HN 0.586 nan 8.360 nan 0.000 0.484 33 K N 0.103 120.537 120.400 0.057 0.000 2.589 33 K HA 0.396 4.717 4.320 0.002 0.000 0.265 33 K C -1.875 174.778 176.600 0.088 0.000 0.935 33 K CA -0.254 56.062 56.287 0.049 0.000 0.850 33 K CB 1.278 33.804 32.500 0.042 0.000 1.372 33 K HN -0.134 nan 8.250 nan 0.000 0.420 34 I N 3.022 123.631 120.570 0.064 0.000 2.465 34 I HA 0.270 4.441 4.170 0.002 0.000 0.291 34 I C 0.002 176.179 176.117 0.100 0.000 1.014 34 I CA -1.080 60.284 61.300 0.107 0.000 1.093 34 I CB 1.666 39.686 38.000 0.033 0.000 1.267 34 I HN 0.624 nan 8.210 nan 0.000 0.431 35 H N 7.331 126.434 119.070 0.055 0.000 3.001 35 H HA 0.039 4.596 4.556 0.002 0.000 0.334 35 H C -1.740 173.601 175.328 0.021 0.000 1.034 35 H CA -0.617 55.447 56.048 0.028 0.000 1.420 35 H CB 1.492 31.267 29.762 0.021 0.000 1.405 35 H HN 0.351 nan 8.280 nan 0.000 0.593 36 P HA -0.173 nan 4.420 nan 0.000 0.217 36 P C 1.347 178.674 177.300 0.045 0.000 1.148 36 P CA 2.265 65.298 63.100 -0.113 0.000 0.834 36 P CB 0.043 31.619 31.700 -0.206 0.000 0.783 37 T N -5.570 109.128 114.554 0.241 0.000 3.055 37 T HA 0.174 4.525 4.350 0.002 0.000 0.265 37 T C 1.644 176.427 174.700 0.139 0.000 1.111 37 T CA 0.676 62.898 62.100 0.204 0.000 1.118 37 T CB -1.076 67.928 68.868 0.227 0.000 0.909 37 T HN 0.248 nan 8.240 nan 0.000 0.501 38 G N 1.691 110.585 108.800 0.157 0.000 2.155 38 G HA2 -0.297 3.664 3.960 0.002 0.000 0.257 38 G HA3 -0.297 3.664 3.960 0.002 0.000 0.257 38 G C 0.612 175.581 174.900 0.115 0.000 0.983 38 G CA 0.516 45.686 45.100 0.116 0.000 0.676 38 G HN 0.592 nan 8.290 nan 0.000 0.528 39 K N -1.049 119.401 120.400 0.084 0.000 2.358 39 K HA 0.435 4.756 4.320 0.002 0.000 0.197 39 K C 0.628 177.198 176.600 -0.050 0.000 1.025 39 K CA 0.842 57.136 56.287 0.011 0.000 1.104 39 K CB 0.367 32.844 32.500 -0.038 0.000 0.855 39 K HN 0.656 nan 8.250 nan 0.000 0.531 40 M N -0.577 119.021 119.600 -0.003 0.000 2.520 40 M HA 0.520 5.001 4.480 0.002 0.000 0.280 40 M C -1.685 174.670 176.300 0.093 0.000 1.232 40 M CA -1.024 54.222 55.300 -0.090 0.000 0.892 40 M CB 1.372 33.869 32.600 -0.173 0.000 1.728 40 M HN -0.046 nan 8.290 nan 0.000 0.475 41 F N 0.076 119.988 119.950 -0.062 0.000 2.711 41 F HA 0.926 5.454 4.527 0.002 0.000 0.313 41 F C -1.832 173.924 175.800 -0.072 0.000 1.141 41 F CA -1.325 56.642 58.000 -0.055 0.000 0.941 41 F CB 1.135 40.087 39.000 -0.080 0.000 1.349 41 F HN 0.648 nan 8.300 nan 0.000 0.464 42 I N 2.405 123.081 120.570 0.176 0.000 2.530 42 I HA 0.580 4.751 4.170 0.002 0.000 0.297 42 I C -1.041 175.174 176.117 0.163 0.000 1.011 42 I CA -0.878 60.461 61.300 0.065 0.000 1.107 42 I CB 2.067 40.093 38.000 0.044 0.000 1.285 42 I HN 0.481 nan 8.210 nan 0.000 0.436 43 L N 4.316 125.606 121.223 0.112 0.000 2.401 43 L HA 0.524 4.865 4.340 0.002 0.000 0.266 43 L C -0.286 176.714 176.870 0.217 0.000 0.991 43 L CA -0.576 54.381 54.840 0.195 0.000 0.818 43 L CB 2.369 44.611 42.059 0.304 0.000 1.321 43 L HN 0.642 nan 8.230 nan 0.000 0.413 44 S N -1.047 114.772 115.700 0.197 0.000 2.549 44 S HA 0.614 5.085 4.470 0.002 0.000 0.297 44 S C -0.743 173.964 174.600 0.178 0.000 1.115 44 S CA -0.931 57.384 58.200 0.191 0.000 1.059 44 S CB 2.004 65.273 63.200 0.115 0.000 1.046 44 S HN 0.627 nan 8.310 nan 0.000 0.506 45 D N 1.131 121.621 120.400 0.150 0.000 2.496 45 D HA 0.411 5.052 4.640 0.002 0.000 0.283 45 D C 1.273 177.602 176.300 0.048 0.000 1.214 45 D CA -0.351 53.657 54.000 0.013 0.000 1.089 45 D CB -0.581 40.157 40.800 -0.103 0.000 1.141 45 D HN 0.623 nan 8.370 nan 0.000 0.580 46 G N -1.763 107.063 108.800 0.043 0.000 3.042 46 G HA2 -0.012 3.949 3.960 0.002 0.000 0.212 46 G HA3 -0.012 3.949 3.960 0.002 0.000 0.212 46 G C 0.800 175.721 174.900 0.036 0.000 1.166 46 G CA -0.171 44.962 45.100 0.056 0.000 0.767 46 G HN 0.477 nan 8.290 nan 0.000 0.546 47 E N -0.561 119.659 120.200 0.033 0.000 2.472 47 E HA 0.250 4.601 4.350 0.002 0.000 0.196 47 E C 1.742 178.366 176.600 0.039 0.000 1.033 47 E CA 0.198 56.617 56.400 0.031 0.000 0.886 47 E CB 0.310 30.027 29.700 0.028 0.000 0.944 47 E HN 0.312 nan 8.360 nan 0.000 0.492 48 G N 2.122 110.952 108.800 0.050 0.000 2.148 48 G HA2 -0.304 3.658 3.960 0.002 0.000 0.254 48 G HA3 -0.304 3.658 3.960 0.002 0.000 0.254 48 G C 0.083 175.021 174.900 0.064 0.000 0.981 48 G CA 0.281 45.414 45.100 0.055 0.000 0.670 48 G HN 0.109 nan 8.290 nan 0.000 0.528 49 K N 0.129 120.577 120.400 0.079 0.000 2.110 49 K HA 0.438 4.759 4.320 0.002 0.000 0.263 49 K C -0.222 176.461 176.600 0.138 0.000 0.975 49 K CA -0.839 55.503 56.287 0.092 0.000 0.895 49 K CB 0.595 33.147 32.500 0.087 0.000 1.060 49 K HN 0.127 nan 8.250 nan 0.000 0.448 50 N N 0.076 118.839 118.700 0.104 0.000 2.487 50 N HA 0.414 5.155 4.740 0.002 0.000 0.292 50 N C -0.461 175.071 175.510 0.037 0.000 1.108 50 N CA -0.394 52.710 53.050 0.091 0.000 0.956 50 N CB 1.810 40.321 38.487 0.041 0.000 1.176 50 N HN 0.705 nan 8.380 nan 0.000 0.484 51 G N -0.630 108.121 108.800 -0.081 0.000 2.591 51 G HA2 0.481 4.442 3.960 0.002 0.000 0.306 51 G HA3 0.481 4.442 3.960 0.002 0.000 0.306 51 G C -0.964 173.734 174.900 -0.337 0.000 1.334 51 G CA -0.424 44.474 45.100 -0.337 0.000 0.981 51 G HN 0.337 nan 8.290 nan 0.000 0.491 52 T N 2.903 117.280 114.554 -0.296 0.000 2.767 52 T HA 0.469 4.820 4.350 0.002 0.000 0.288 52 T C 0.127 174.593 174.700 -0.390 0.000 0.963 52 T CA -0.218 61.713 62.100 -0.280 0.000 1.019 52 T CB 0.873 69.631 68.868 -0.184 0.000 0.923 52 T HN 0.240 nan 8.240 nan 0.000 0.468 53 I N 3.274 123.516 120.570 -0.547 0.000 2.404 53 I HA 0.439 4.611 4.170 0.002 0.000 0.293 53 I C 0.389 176.140 176.117 -0.610 0.000 0.992 53 I CA -0.786 60.093 61.300 -0.701 0.000 1.149 53 I CB 1.550 38.801 38.000 -1.250 0.000 1.315 53 I HN 0.647 nan 8.210 nan 0.000 0.446 54 E N 5.884 125.854 120.200 -0.384 0.000 2.238 54 E HA 0.715 5.066 4.350 0.002 0.000 0.267 54 E C -1.245 175.256 176.600 -0.165 0.000 0.887 54 E CA -0.805 55.445 56.400 -0.251 0.000 0.769 54 E CB 3.185 32.778 29.700 -0.178 0.000 1.187 54 E HN 0.381 nan 8.360 nan 0.000 0.416 55 L N 2.738 123.901 121.223 -0.101 0.000 2.386 55 L HA 0.285 4.626 4.340 0.002 0.000 0.271 55 L C 0.868 177.728 176.870 -0.018 0.000 0.993 55 L CA -0.717 54.109 54.840 -0.024 0.000 0.819 55 L CB 1.594 43.678 42.059 0.041 0.000 1.294 55 L HN 0.547 nan 8.230 nan 0.000 0.414 56 M N 0.240 119.839 119.600 -0.001 0.000 2.229 56 M HA 0.065 4.546 4.480 0.002 0.000 0.264 56 M C 0.227 176.533 176.300 0.010 0.000 1.063 56 M CA 1.338 56.637 55.300 -0.001 0.000 1.114 56 M CB -0.602 32.001 32.600 0.005 0.000 1.387 56 M HN 0.448 nan 8.290 nan 0.000 0.420 57 E N -0.409 119.808 120.200 0.028 0.000 2.266 57 E HA 0.439 4.790 4.350 0.002 0.000 0.268 57 E C -2.337 174.294 176.600 0.052 0.000 0.879 57 E CA -2.161 54.260 56.400 0.036 0.000 0.762 57 E CB 1.533 31.257 29.700 0.040 0.000 1.199 57 E HN -0.036 nan 8.360 nan 0.000 0.422 58 P HA 0.017 nan 4.420 nan 0.000 0.267 58 P C -0.001 177.342 177.300 0.072 0.000 1.201 58 P CA 0.024 63.159 63.100 0.058 0.000 0.775 58 P CB 0.438 32.167 31.700 0.048 0.000 0.854 59 L N 2.297 123.562 121.223 0.070 0.000 2.514 59 L HA -0.033 4.308 4.340 0.002 0.000 0.280 59 L C 1.025 177.930 176.870 0.058 0.000 1.223 59 L CA 0.599 55.477 54.840 0.062 0.000 0.864 59 L CB -0.129 41.923 42.059 -0.012 0.000 1.118 59 L HN 0.503 nan 8.230 nan 0.000 0.494 60 D N 0.382 120.828 120.400 0.077 0.000 2.615 60 D HA 0.216 4.857 4.640 0.002 0.000 0.236 60 D C -0.430 175.898 176.300 0.046 0.000 1.233 60 D CA -0.457 53.576 54.000 0.054 0.000 0.829 60 D CB 0.278 41.109 40.800 0.052 0.000 1.024 60 D HN 0.664 nan 8.370 nan 0.000 0.490 61 E N -1.842 118.382 120.200 0.039 0.000 2.403 61 E HA 0.202 4.553 4.350 0.002 0.000 0.280 61 E C -1.312 175.284 176.600 -0.007 0.000 1.101 61 E CA -1.190 55.225 56.400 0.025 0.000 0.856 61 E CB 0.600 30.328 29.700 0.047 0.000 1.303 61 E HN 0.024 nan 8.360 nan 0.000 0.441 62 E N 1.250 121.440 120.200 -0.018 0.000 2.331 62 E HA 0.288 4.639 4.350 0.002 0.000 0.272 62 E C -0.662 175.895 176.600 -0.072 0.000 1.036 62 E CA -0.608 55.763 56.400 -0.049 0.000 0.864 62 E CB 0.713 30.391 29.700 -0.036 0.000 1.035 62 E HN 0.319 nan 8.360 nan 0.000 0.408 63 I N 3.313 123.798 120.570 -0.142 0.000 2.474 63 I HA 0.319 4.490 4.170 0.002 0.000 0.294 63 I C -0.152 175.864 176.117 -0.168 0.000 1.005 63 I CA -0.356 60.821 61.300 -0.205 0.000 1.113 63 I CB 1.010 38.733 38.000 -0.461 0.000 1.289 63 I HN 0.632 nan 8.210 nan 0.000 0.436 64 S N 2.553 118.180 115.700 -0.123 0.000 2.611 64 S HA 0.890 5.361 4.470 0.002 0.000 0.268 64 S C -0.188 174.376 174.600 -0.060 0.000 1.156 64 S CA -0.200 57.949 58.200 -0.085 0.000 0.817 64 S CB 1.692 64.863 63.200 -0.048 0.000 1.122 64 S HN 1.508 nan 8.310 nan 0.000 0.466 65 G N 0.613 109.391 108.800 -0.037 0.000 2.562 65 G HA2 -0.111 3.850 3.960 0.002 0.000 0.250 65 G HA3 -0.111 3.850 3.960 0.002 0.000 0.250 65 G C -0.607 174.265 174.900 -0.048 0.000 1.269 65 G CA -0.273 44.818 45.100 -0.016 0.000 0.919 65 G HN 1.210 nan 8.290 nan 0.000 0.574 66 I N 1.118 121.650 120.570 -0.064 0.000 2.471 66 I HA 0.390 4.561 4.170 0.002 0.000 0.286 66 I C 0.839 176.780 176.117 -0.294 0.000 1.079 66 I CA -0.070 61.109 61.300 -0.202 0.000 1.398 66 I CB 0.251 38.070 38.000 -0.302 0.000 1.403 66 I HN 0.418 nan 8.210 nan 0.000 0.530 67 V N 6.250 125.985 119.914 -0.299 0.000 2.604 67 V HA 0.352 4.473 4.120 0.002 0.000 0.305 67 V C 0.082 175.988 176.094 -0.314 0.000 1.043 67 V CA -0.854 61.307 62.300 -0.233 0.000 0.888 67 V CB 2.265 34.025 31.823 -0.106 0.000 0.995 67 V HN 0.710 nan 8.190 nan 0.000 0.429 68 E N 3.096 123.108 120.200 -0.312 0.000 2.092 68 E HA 0.565 4.916 4.350 0.002 0.000 0.271 68 E C -1.502 175.137 176.600 0.065 0.000 0.919 68 E CA -0.329 55.931 56.400 -0.233 0.000 0.760 68 E CB 1.788 31.306 29.700 -0.304 0.000 1.106 68 E HN 0.499 nan 8.360 nan 0.000 0.408 69 V N 4.905 124.900 119.914 0.135 0.000 2.483 69 V HA 0.345 4.466 4.120 0.002 0.000 0.295 69 V C -0.330 175.859 176.094 0.159 0.000 1.035 69 V CA -0.659 61.762 62.300 0.202 0.000 0.896 69 V CB 1.874 33.810 31.823 0.188 0.000 0.986 69 V HN 0.489 nan 8.190 nan 0.000 0.447 70 V N 4.025 124.027 119.914 0.147 0.000 2.495 70 V HA 0.999 5.120 4.120 0.002 0.000 0.298 70 V C 0.446 176.592 176.094 0.087 0.000 1.031 70 V CA 0.332 62.699 62.300 0.111 0.000 0.871 70 V CB 1.288 33.170 31.823 0.099 0.000 0.988 70 V HN 1.116 nan 8.190 nan 0.000 0.432 71 G N 3.902 112.740 108.800 0.064 0.000 2.428 71 G HA2 0.480 4.441 3.960 0.002 0.000 0.304 71 G HA3 0.480 4.441 3.960 0.002 0.000 0.304 71 G C -1.652 173.270 174.900 0.037 0.000 1.303 71 G CA -0.963 44.161 45.100 0.040 0.000 0.825 71 G HN 0.606 nan 8.290 nan 0.000 0.484 72 R N -0.098 120.416 120.500 0.023 0.000 2.312 72 R HA 0.563 4.904 4.340 0.002 0.000 0.311 72 R C -0.161 176.146 176.300 0.012 0.000 1.004 72 R CA -0.470 55.648 56.100 0.030 0.000 0.902 72 R CB 1.285 31.600 30.300 0.026 0.000 1.073 72 R HN 0.312 nan 8.270 nan 0.000 0.457 73 V N 4.694 124.628 119.914 0.034 0.000 2.529 73 V HA 0.010 4.131 4.120 0.002 0.000 0.292 73 V C 1.013 177.111 176.094 0.007 0.000 1.028 73 V CA -0.029 62.282 62.300 0.018 0.000 1.074 73 V CB 0.666 32.528 31.823 0.065 0.000 0.958 73 V HN 0.971 nan 8.190 nan 0.000 0.481 74 T N 2.683 117.225 114.554 -0.020 0.000 2.788 74 T HA 0.483 4.834 4.350 0.002 0.000 0.280 74 T C 1.435 176.125 174.700 -0.016 0.000 0.984 74 T CA -0.056 62.031 62.100 -0.022 0.000 0.972 74 T CB 1.304 70.147 68.868 -0.041 0.000 1.039 74 T HN 0.743 nan 8.240 nan 0.000 0.530 75 A N 0.653 123.463 122.820 -0.016 0.000 2.024 75 A HA -0.067 4.254 4.320 0.002 0.000 0.220 75 A C 1.929 179.502 177.584 -0.018 0.000 1.164 75 A CA 1.415 53.443 52.037 -0.014 0.000 0.643 75 A CB -0.804 18.187 19.000 -0.015 0.000 0.806 75 A HN 0.891 nan 8.150 nan 0.000 0.451 76 K N -0.852 119.533 120.400 -0.026 0.000 2.437 76 K HA 0.552 4.873 4.320 0.002 0.000 0.198 76 K C 0.624 177.203 176.600 -0.035 0.000 1.024 76 K CA 0.545 56.813 56.287 -0.031 0.000 1.148 76 K CB 0.009 32.486 32.500 -0.039 0.000 0.860 76 K HN 0.699 nan 8.250 nan 0.000 0.515 77 A N 0.940 123.743 122.820 -0.029 0.000 2.860 77 A HA -0.220 4.101 4.320 0.002 0.000 0.267 77 A C 0.752 178.294 177.584 -0.069 0.000 1.421 77 A CA 1.293 53.312 52.037 -0.030 0.000 0.831 77 A CB -2.816 16.176 19.000 -0.014 0.000 1.041 77 A HN 0.566 nan 8.150 nan 0.000 0.623 78 T N -2.157 112.345 114.554 -0.087 0.000 2.862 78 T HA 0.757 5.108 4.350 0.002 0.000 0.276 78 T C 0.079 174.698 174.700 -0.136 0.000 0.974 78 T CA -0.372 61.645 62.100 -0.138 0.000 0.966 78 T CB 1.427 70.210 68.868 -0.141 0.000 1.072 78 T HN 0.702 nan 8.240 nan 0.000 0.538 79 I N 1.634 122.088 120.570 -0.193 0.000 2.362 79 I HA 0.335 4.506 4.170 0.002 0.000 0.289 79 I C -0.670 175.354 176.117 -0.154 0.000 0.994 79 I CA -1.130 60.076 61.300 -0.156 0.000 1.158 79 I CB 1.713 39.598 38.000 -0.191 0.000 1.315 79 I HN 0.499 nan 8.210 nan 0.000 0.451 80 L N 7.833 129.000 121.223 -0.094 0.000 2.278 80 L HA 0.319 4.660 4.340 0.002 0.000 0.287 80 L C -0.229 176.614 176.870 -0.046 0.000 1.072 80 L CA 0.140 54.934 54.840 -0.077 0.000 0.819 80 L CB 0.829 42.859 42.059 -0.048 0.000 1.176 80 L HN 0.745 nan 8.230 nan 0.000 0.435 81 C N 4.407 123.679 119.300 -0.045 0.000 2.435 81 C HA 0.553 5.015 4.460 0.002 0.000 0.375 81 C C 1.630 176.657 174.990 0.062 0.000 1.281 81 C CA 0.308 59.338 59.018 0.019 0.000 1.963 81 C CB -0.062 27.698 27.740 0.033 0.000 2.490 81 C HN 1.021 nan 8.230 nan 0.000 0.557 82 T N 0.988 115.589 114.554 0.078 0.000 2.971 82 T HA 0.299 4.650 4.350 0.002 0.000 0.252 82 T C 0.308 175.063 174.700 0.092 0.000 1.022 82 T CA 0.516 62.661 62.100 0.075 0.000 0.980 82 T CB -0.158 68.741 68.868 0.052 0.000 1.044 82 T HN 1.076 nan 8.240 nan 0.000 0.501 83 S N 0.502 116.277 115.700 0.125 0.000 2.567 83 S HA 0.675 5.147 4.470 0.002 0.000 0.270 83 S C -1.716 173.008 174.600 0.206 0.000 1.152 83 S CA -1.194 57.069 58.200 0.105 0.000 0.835 83 S CB 1.521 64.740 63.200 0.032 0.000 1.115 83 S HN 0.704 nan 8.310 nan 0.000 0.459 84 Y N -1.252 119.086 120.300 0.065 0.000 2.581 84 Y HA 0.851 5.402 4.550 0.002 0.000 0.337 84 Y C -1.860 174.067 175.900 0.045 0.000 1.108 84 Y CA -1.386 56.752 58.100 0.063 0.000 1.033 84 Y CB 1.008 39.523 38.460 0.092 0.000 1.318 84 Y HN 0.591 nan 8.280 nan 0.000 0.459 85 V N 2.810 122.800 119.914 0.126 0.000 2.540 85 V HA 0.350 4.471 4.120 0.002 0.000 0.302 85 V C -0.680 175.525 176.094 0.185 0.000 1.035 85 V CA -0.792 61.562 62.300 0.090 0.000 0.873 85 V CB 1.727 33.627 31.823 0.129 0.000 0.992 85 V HN 0.869 nan 8.190 nan 0.000 0.428 86 Q N 3.094 123.003 119.800 0.183 0.000 2.314 86 Q HA 0.381 4.722 4.340 0.002 0.000 0.257 86 Q C -1.066 175.065 176.000 0.218 0.000 0.975 86 Q CA -0.498 55.392 55.803 0.144 0.000 0.933 86 Q CB 0.557 29.367 28.738 0.120 0.000 1.195 86 Q HN 0.572 nan 8.270 nan 0.000 0.426 87 F N 3.105 122.998 119.950 -0.096 0.000 2.543 87 F HA 0.115 4.643 4.527 0.002 0.000 0.375 87 F C 0.625 176.383 175.800 -0.071 0.000 1.075 87 F CA -0.379 57.542 58.000 -0.133 0.000 1.225 87 F CB 0.395 39.222 39.000 -0.289 0.000 1.099 87 F HN 0.312 nan 8.300 nan 0.000 0.561 88 K N 3.018 123.466 120.400 0.080 0.000 2.368 88 K HA 0.105 4.426 4.320 0.002 0.000 0.282 88 K C 0.595 177.236 176.600 0.069 0.000 1.035 88 K CA 0.176 56.493 56.287 0.051 0.000 0.973 88 K CB 0.657 33.165 32.500 0.013 0.000 0.957 88 K HN 0.627 nan 8.250 nan 0.000 0.474 89 E N 1.495 121.743 120.200 0.081 0.000 2.630 89 E HA -0.065 4.286 4.350 0.002 0.000 0.218 89 E C 0.122 176.766 176.600 0.074 0.000 0.977 89 E CA 0.075 56.539 56.400 0.106 0.000 1.038 89 E CB 0.514 30.289 29.700 0.125 0.000 1.051 89 E HN 0.646 nan 8.360 nan 0.000 0.487 90 D N 0.389 120.817 120.400 0.046 0.000 2.221 90 D HA -0.180 4.462 4.640 0.002 0.000 0.204 90 D C 1.725 178.025 176.300 0.000 0.000 0.982 90 D CA 0.940 54.952 54.000 0.021 0.000 0.857 90 D CB -0.188 40.619 40.800 0.012 0.000 0.934 90 D HN -0.030 nan 8.370 nan 0.000 0.475 91 S N -0.629 115.082 115.700 0.017 0.000 2.331 91 S HA -0.122 4.349 4.470 0.002 0.000 0.208 91 S C 1.741 176.266 174.600 -0.124 0.000 1.032 91 S CA 1.034 59.212 58.200 -0.036 0.000 0.991 91 S CB -0.330 62.926 63.200 0.094 0.000 0.980 91 S HN 0.370 nan 8.310 nan 0.000 0.433 92 H N 1.223 120.318 119.070 0.042 0.000 2.316 92 H HA 0.336 4.893 4.556 0.002 0.000 0.314 92 H C -0.994 174.359 175.328 0.040 0.000 1.057 92 H CA 0.953 57.024 56.048 0.039 0.000 1.402 92 H CB -0.688 29.094 29.762 0.034 0.000 1.443 92 H HN 0.471 nan 8.280 nan 0.000 0.559 93 P HA 0.168 nan 4.420 nan 0.000 0.341 93 P C -1.121 176.308 177.300 0.214 0.000 1.255 93 P CA -0.737 62.481 63.100 0.197 0.000 0.790 93 P CB 0.813 32.604 31.700 0.152 0.000 1.437 94 F N 1.146 121.155 119.950 0.098 0.000 2.467 94 F HA 0.189 4.717 4.527 0.002 0.000 0.362 94 F C 0.527 176.375 175.800 0.079 0.000 1.090 94 F CA -0.184 57.876 58.000 0.100 0.000 1.202 94 F CB 0.185 39.270 39.000 0.142 0.000 1.113 94 F HN 0.089 nan 8.300 nan 0.000 0.541 95 D N 6.629 126.713 120.400 -0.527 0.000 2.500 95 D HA 0.036 4.677 4.640 0.002 0.000 0.219 95 D C 0.892 176.983 176.300 -0.349 0.000 1.137 95 D CA -0.184 53.626 54.000 -0.316 0.000 0.946 95 D CB 0.401 41.056 40.800 -0.242 0.000 1.022 95 D HN 0.591 nan 8.370 nan 0.000 0.518 96 L N 3.670 124.871 121.223 -0.038 0.000 2.201 96 L HA 0.126 4.467 4.340 0.002 0.000 0.212 96 L C 2.064 179.003 176.870 0.116 0.000 1.105 96 L CA 1.851 56.793 54.840 0.171 0.000 0.775 96 L CB -0.574 41.621 42.059 0.227 0.000 0.913 96 L HN 0.465 nan 8.230 nan 0.000 0.440 97 G N -0.557 108.264 108.800 0.035 0.000 2.418 97 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 97 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 97 G C 1.546 176.442 174.900 -0.007 0.000 1.158 97 G CA 0.925 46.035 45.100 0.016 0.000 0.771 97 G HN 0.414 nan 8.290 nan 0.000 0.545 98 L N -0.793 120.403 121.223 -0.044 0.000 2.109 98 L HA 0.127 4.468 4.340 0.002 0.000 0.207 98 L C 2.460 179.311 176.870 -0.033 0.000 1.086 98 L CA 1.371 56.175 54.840 -0.059 0.000 0.760 98 L CB -0.700 41.299 42.059 -0.100 0.000 0.910 98 L HN 0.304 nan 8.230 nan 0.000 0.437 99 Y N 0.717 120.945 120.300 -0.120 0.000 2.114 99 Y HA -0.362 4.190 4.550 0.002 0.000 0.282 99 Y C 2.576 178.474 175.900 -0.004 0.000 1.165 99 Y CA 2.268 60.366 58.100 -0.004 0.000 1.148 99 Y CB -0.652 37.927 38.460 0.197 0.000 0.972 99 Y HN 0.494 nan 8.280 nan 0.000 0.504 100 N N -0.036 118.642 118.700 -0.037 0.000 2.094 100 N HA -0.211 4.530 4.740 0.002 0.000 0.191 100 N C 1.665 177.083 175.510 -0.154 0.000 1.023 100 N CA 1.849 54.824 53.050 -0.124 0.000 0.857 100 N CB -0.202 38.274 38.487 -0.018 0.000 1.013 100 N HN 0.395 nan 8.380 nan 0.000 0.426 101 E N 0.213 120.351 120.200 -0.103 0.000 2.085 101 E HA -0.180 4.171 4.350 0.002 0.000 0.194 101 E C 1.996 178.523 176.600 -0.121 0.000 0.994 101 E CA 1.188 57.538 56.400 -0.083 0.000 0.801 101 E CB -0.672 28.997 29.700 -0.051 0.000 0.743 101 E HN 0.543 nan 8.360 nan 0.000 0.453 102 A N 1.265 123.973 122.820 -0.188 0.000 1.908 102 A HA -0.155 4.166 4.320 0.002 0.000 0.218 102 A C 2.668 180.066 177.584 -0.310 0.000 1.181 102 A CA 1.585 53.483 52.037 -0.230 0.000 0.627 102 A CB -0.797 18.064 19.000 -0.233 0.000 0.818 102 A HN 0.136 nan 8.150 nan 0.000 0.445 103 V N 0.192 119.855 119.914 -0.419 0.000 2.282 103 V HA -0.355 3.766 4.120 0.002 0.000 0.249 103 V C 2.484 178.525 176.094 -0.089 0.000 1.057 103 V CA 2.596 64.710 62.300 -0.310 0.000 1.032 103 V CB -0.766 30.862 31.823 -0.325 0.000 0.645 103 V HN 0.597 nan 8.190 nan 0.000 0.447 104 K N 0.188 120.547 120.400 -0.068 0.000 2.026 104 K HA -0.131 4.190 4.320 0.002 0.000 0.208 104 K C 2.117 178.737 176.600 0.032 0.000 1.048 104 K CA 2.024 58.319 56.287 0.013 0.000 0.929 104 K CB -0.455 32.045 32.500 -0.000 0.000 0.713 104 K HN 0.691 nan 8.250 nan 0.000 0.439 105 I N -1.182 119.398 120.570 0.017 0.000 2.394 105 I HA -0.170 4.001 4.170 0.002 0.000 0.251 105 I C 1.991 178.162 176.117 0.091 0.000 1.136 105 I CA 1.209 62.590 61.300 0.136 0.000 1.425 105 I CB -0.271 37.819 38.000 0.150 0.000 1.079 105 I HN 0.021 nan 8.210 nan 0.000 0.425 106 I N 1.456 121.932 120.570 -0.157 0.000 2.145 106 I HA -0.341 3.830 4.170 0.002 0.000 0.244 106 I C 2.497 178.413 176.117 -0.334 0.000 1.075 106 I CA 1.667 62.737 61.300 -0.383 0.000 1.332 106 I CB -0.669 36.885 38.000 -0.743 0.000 1.033 106 I HN 0.401 nan 8.210 nan 0.000 0.410 107 H N -0.652 118.411 119.070 -0.012 0.000 2.544 107 H HA 0.002 4.559 4.556 0.002 0.000 0.269 107 H C 1.266 176.576 175.328 -0.031 0.000 0.970 107 H CA 0.658 56.716 56.048 0.016 0.000 1.219 107 H CB 0.029 29.815 29.762 0.040 0.000 1.421 107 H HN 0.352 nan 8.280 nan 0.000 0.555 108 D N -0.029 120.370 120.400 -0.003 0.000 2.249 108 D HA -0.010 4.631 4.640 0.002 0.000 0.205 108 D C -0.001 175.990 176.300 -0.515 0.000 0.962 108 D CA 0.600 54.453 54.000 -0.245 0.000 0.860 108 D CB 0.122 40.754 40.800 -0.281 0.000 0.955 108 D HN 0.208 nan 8.370 nan 0.000 0.505 109 F N 0.295 120.250 119.950 0.010 0.000 2.597 109 F HA 0.255 4.783 4.527 0.001 0.000 0.336 109 F C -1.620 174.163 175.800 -0.028 0.000 1.432 109 F CA -1.569 56.429 58.000 -0.003 0.000 1.120 109 F CB 1.535 40.620 39.000 0.141 0.000 1.253 109 F HN -0.152 nan 8.300 nan 0.000 0.546 110 P HA -0.229 nan 4.420 nan 0.000 0.220 110 P C 1.457 178.773 177.300 0.027 0.000 1.148 110 P CA 1.281 64.421 63.100 0.067 0.000 0.803 110 P CB 0.191 31.918 31.700 0.044 0.000 0.782 111 Q N -0.145 119.582 119.800 -0.122 0.000 2.226 111 Q HA -0.117 4.225 4.340 0.002 0.000 0.204 111 Q C 1.424 177.307 176.000 -0.195 0.000 0.975 111 Q CA 1.413 57.066 55.803 -0.250 0.000 0.866 111 Q CB -1.218 27.235 28.738 -0.475 0.000 0.915 111 Q HN 0.348 nan 8.270 nan 0.000 0.440 112 F N -1.024 119.021 119.950 0.158 0.000 2.664 112 F HA 0.265 4.793 4.527 0.001 0.000 0.303 112 F C 0.021 175.919 175.800 0.164 0.000 1.092 112 F CA -0.613 57.462 58.000 0.124 0.000 1.305 112 F CB 0.588 39.644 39.000 0.094 0.000 1.054 112 F HN -0.037 nan 8.300 nan 0.000 0.565 113 Y N 1.581 121.970 120.300 0.148 0.000 2.542 113 Y HA 0.328 4.878 4.550 0.001 0.000 0.316 113 Y C -2.897 173.029 175.900 0.043 0.000 1.107 113 Y CA -2.489 55.660 58.100 0.083 0.000 1.233 113 Y CB 0.439 38.933 38.460 0.055 0.000 1.111 113 Y HN -0.153 nan 8.280 nan 0.000 0.613 114 P HA 0.166 nan 4.420 nan 0.000 0.275 114 P C -0.965 176.367 177.300 0.054 0.000 1.228 114 P CA -0.426 62.703 63.100 0.048 0.000 0.786 114 P CB 1.275 32.982 31.700 0.012 0.000 0.927 115 L N 2.826 124.108 121.223 0.099 0.000 2.295 115 L HA 0.540 4.881 4.340 0.002 0.000 0.288 115 L C 0.705 177.617 176.870 0.070 0.000 1.079 115 L CA 0.949 55.856 54.840 0.111 0.000 0.830 115 L CB -0.725 41.428 42.059 0.157 0.000 1.200 115 L HN 0.792 nan 8.230 nan 0.000 0.438 116 G N 4.065 112.894 108.800 0.049 0.000 2.855 116 G HA2 -0.271 3.690 3.960 0.002 0.000 0.352 116 G HA3 -0.271 3.690 3.960 0.002 0.000 0.352 116 G C -0.329 174.583 174.900 0.020 0.000 1.415 116 G CA -0.067 45.054 45.100 0.035 0.000 0.871 116 G HN 1.003 nan 8.290 nan 0.000 0.543 117 I N 0.000 120.580 120.570 0.016 0.000 2.984 117 I HA 0.000 4.171 4.170 0.002 0.000 0.288 117 I CA 0.000 61.307 61.300 0.011 0.000 1.566 117 I CB 0.000 38.005 38.000 0.008 0.000 1.214 117 I HN 0.000 nan 8.210 nan 0.000 0.494