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 3fh0_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXILVPID ISDXXXXERI ISHVESEARI DDAEVHFLTV IPSLXXXXXX DATA SEQUENCE XXXXXXXXXG XDELREGSET QLKEIAKKFS IPEDRXHFHV AEGSPKDKIL DATA SEQUENCE ALAKSLPADL VIIASHRPDI TTYLLGSNAA AVVRHAECSV LVVR 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 -2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 -2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 -1 N N 1.931 120.634 118.700 0.005 0.000 2.381 -1 N HA 0.609 5.350 4.740 0.001 0.000 0.241 -1 N C 0.856 176.370 175.510 0.006 0.000 1.279 -1 N CA 0.899 53.955 53.050 0.010 0.000 0.896 -1 N CB 0.955 39.456 38.487 0.022 0.000 1.118 -1 N HN 0.922 nan 8.380 nan 0.000 0.438 3 L N 7.980 129.149 121.223 -0.090 0.000 2.275 3 L HA 0.684 5.025 4.340 0.001 0.000 0.288 3 L C -0.822 175.983 176.870 -0.108 0.000 1.046 3 L CA -0.125 54.652 54.840 -0.105 0.000 0.805 3 L CB 1.534 43.524 42.059 -0.114 0.000 1.193 3 L HN 0.353 nan 8.230 nan 0.000 0.426 4 V N 7.038 126.868 119.914 -0.140 0.000 2.340 4 V HA 0.402 4.522 4.120 0.001 0.000 0.277 4 V C -2.279 173.836 176.094 0.036 0.000 1.017 4 V CA -1.326 60.920 62.300 -0.090 0.000 0.820 4 V CB 1.097 32.770 31.823 -0.250 0.000 1.028 4 V HN 0.705 nan 8.190 nan 0.000 0.436 5 P HA 0.398 nan 4.420 nan 0.000 0.276 5 P C -0.780 176.596 177.300 0.128 0.000 1.230 5 P CA -0.082 63.069 63.100 0.086 0.000 0.776 5 P CB 0.926 32.657 31.700 0.051 0.000 0.888 6 I N 2.295 122.955 120.570 0.149 0.000 2.498 6 I HA 0.263 4.434 4.170 0.001 0.000 0.290 6 I C -0.109 176.077 176.117 0.116 0.000 1.032 6 I CA -0.651 60.743 61.300 0.156 0.000 1.073 6 I CB 1.993 40.104 38.000 0.185 0.000 1.251 6 I HN 0.259 nan 8.210 nan 0.000 0.426 7 D N 6.133 126.594 120.400 0.101 0.000 2.317 7 D HA 0.278 4.919 4.640 0.001 0.000 0.234 7 D C 1.033 177.378 176.300 0.076 0.000 1.112 7 D CA -0.395 53.652 54.000 0.079 0.000 0.840 7 D CB 1.104 41.946 40.800 0.071 0.000 1.078 7 D HN 0.530 nan 8.370 nan 0.000 0.486 8 I N 0.778 121.387 120.570 0.065 0.000 3.564 8 I HA 0.000 4.171 4.170 0.001 0.000 0.294 8 I C 1.286 177.428 176.117 0.042 0.000 1.289 8 I CA -0.109 61.222 61.300 0.053 0.000 1.325 8 I CB 0.075 38.100 38.000 0.043 0.000 1.039 8 I HN 0.023 nan 8.210 nan 0.000 0.474 9 S N 0.556 116.281 115.700 0.043 0.000 2.368 9 S HA -0.067 4.404 4.470 0.001 0.000 0.224 9 S C 0.612 175.234 174.600 0.037 0.000 1.029 9 S CA 1.270 59.492 58.200 0.036 0.000 0.988 9 S CB -0.411 62.811 63.200 0.037 0.000 0.838 9 S HN 0.790 nan 8.310 nan 0.000 0.462 16 R N 2.278 122.793 120.500 0.024 0.000 2.189 16 R HA 0.059 4.400 4.340 0.001 0.000 0.218 16 R C 2.392 178.778 176.300 0.142 0.000 1.074 16 R CA 1.252 57.391 56.100 0.066 0.000 0.991 16 R CB -0.468 29.866 30.300 0.057 0.000 0.883 16 R HN 0.382 nan 8.270 nan 0.000 0.457 17 I N -2.541 118.102 120.570 0.121 0.000 2.830 17 I HA -0.070 4.101 4.170 0.001 0.000 0.263 17 I C 1.506 177.755 176.117 0.221 0.000 1.230 17 I CA 1.046 62.464 61.300 0.197 0.000 1.480 17 I CB -0.186 37.943 38.000 0.215 0.000 1.095 17 I HN 0.016 nan 8.210 nan 0.000 0.455 18 I N 2.188 122.764 120.570 0.010 0.000 2.142 18 I HA -0.289 3.881 4.170 0.001 0.000 0.240 18 I C 2.979 179.084 176.117 -0.019 0.000 1.078 18 I CA 1.968 63.128 61.300 -0.233 0.000 1.343 18 I CB -0.445 37.217 38.000 -0.564 0.000 1.046 18 I HN 0.487 nan 8.210 nan 0.000 0.405 19 S N -0.189 115.492 115.700 -0.032 0.000 2.382 19 S HA -0.251 4.220 4.470 0.001 0.000 0.228 19 S C 1.854 176.409 174.600 -0.076 0.000 1.027 19 S CA 1.372 59.528 58.200 -0.074 0.000 0.991 19 S CB -0.790 62.325 63.200 -0.141 0.000 0.823 19 S HN 0.498 nan 8.310 nan 0.000 0.469 20 H N 0.714 119.815 119.070 0.051 0.000 2.357 20 H HA 0.117 4.674 4.556 0.001 0.000 0.301 20 H C 2.240 177.619 175.328 0.087 0.000 1.082 20 H CA 1.560 57.644 56.048 0.060 0.000 1.342 20 H CB -0.337 29.457 29.762 0.052 0.000 1.389 20 H HN 0.237 nan 8.280 nan 0.000 0.511 21 V N 0.848 120.927 119.914 0.275 0.000 2.343 21 V HA -0.239 3.881 4.120 0.001 0.000 0.247 21 V C 1.971 178.176 176.094 0.185 0.000 1.051 21 V CA 1.980 64.424 62.300 0.240 0.000 1.036 21 V CB -0.370 31.695 31.823 0.403 0.000 0.654 21 V HN 0.487 nan 8.190 nan 0.000 0.451 22 E N 0.706 121.026 120.200 0.199 0.000 2.051 22 E HA -0.200 4.150 4.350 0.001 0.000 0.192 22 E C 2.388 179.030 176.600 0.071 0.000 0.991 22 E CA 1.779 58.260 56.400 0.136 0.000 0.799 22 E CB -0.267 29.494 29.700 0.102 0.000 0.748 22 E HN 0.756 nan 8.360 nan 0.000 0.449 23 S N 0.911 116.636 115.700 0.043 0.000 2.387 23 S HA -0.125 4.346 4.470 0.001 0.000 0.226 23 S C 1.820 176.440 174.600 0.033 0.000 1.026 23 S CA 0.654 58.865 58.200 0.019 0.000 0.972 23 S CB -0.100 63.088 63.200 -0.020 0.000 0.814 23 S HN 0.108 nan 8.310 nan 0.000 0.477 24 E N 2.213 122.445 120.200 0.053 0.000 2.077 24 E HA -0.024 4.327 4.350 0.001 0.000 0.193 24 E C 2.482 179.099 176.600 0.027 0.000 0.989 24 E CA 1.274 57.701 56.400 0.044 0.000 0.800 24 E CB -0.800 28.932 29.700 0.054 0.000 0.746 24 E HN 0.676 nan 8.360 nan 0.000 0.452 25 A N 1.537 124.375 122.820 0.029 0.000 1.902 25 A HA -0.180 4.140 4.320 0.001 0.000 0.217 25 A C 2.185 179.780 177.584 0.018 0.000 1.181 25 A CA 1.342 53.387 52.037 0.014 0.000 0.623 25 A CB -0.463 18.547 19.000 0.016 0.000 0.818 25 A HN 0.089 nan 8.150 nan 0.000 0.443 26 R N -0.644 119.871 120.500 0.024 0.000 2.152 26 R HA -0.044 4.296 4.340 0.001 0.000 0.232 26 R C 1.900 178.208 176.300 0.014 0.000 1.117 26 R CA 1.213 57.325 56.100 0.019 0.000 0.981 26 R CB -0.505 29.807 30.300 0.019 0.000 0.870 26 R HN 0.622 nan 8.270 nan 0.000 0.451 27 I N 0.308 120.887 120.570 0.014 0.000 2.145 27 I HA -0.296 3.875 4.170 0.001 0.000 0.244 27 I C 1.181 177.303 176.117 0.009 0.000 1.075 27 I CA 1.678 62.984 61.300 0.011 0.000 1.332 27 I CB -0.132 37.875 38.000 0.012 0.000 1.033 27 I HN 0.132 nan 8.210 nan 0.000 0.410 28 D N -0.559 119.846 120.400 0.008 0.000 2.760 28 D HA 0.050 4.691 4.640 0.001 0.000 0.314 28 D C -0.299 176.006 176.300 0.008 0.000 1.464 28 D CA -0.239 53.765 54.000 0.007 0.000 0.797 28 D CB -0.010 40.793 40.800 0.005 0.000 1.149 28 D HN 0.073 nan 8.370 nan 0.000 0.455 29 D N 0.479 120.885 120.400 0.010 0.000 2.740 29 D HA -0.224 4.417 4.640 0.001 0.000 0.231 29 D C -0.137 176.169 176.300 0.009 0.000 1.194 29 D CA 0.924 54.930 54.000 0.010 0.000 0.673 29 D CB -1.090 39.717 40.800 0.011 0.000 0.995 29 D HN 0.456 nan 8.370 nan 0.000 0.411 30 A N 1.577 124.400 122.820 0.005 0.000 2.406 30 A HA 0.291 4.611 4.320 0.001 0.000 0.243 30 A C 0.668 178.252 177.584 0.001 0.000 1.082 30 A CA -0.166 51.874 52.037 0.004 0.000 0.786 30 A CB 0.432 19.429 19.000 -0.004 0.000 1.029 30 A HN 0.257 nan 8.150 nan 0.000 0.495 31 E N 0.574 120.791 120.200 0.027 0.000 2.344 31 E HA 0.286 4.637 4.350 0.001 0.000 0.270 31 E C -0.838 175.741 176.600 -0.035 0.000 1.021 31 E CA -0.050 56.370 56.400 0.033 0.000 0.887 31 E CB 0.969 30.734 29.700 0.108 0.000 0.997 31 E HN 0.252 nan 8.360 nan 0.000 0.429 32 V N 4.810 124.610 119.914 -0.190 0.000 2.357 32 V HA 0.120 4.241 4.120 0.001 0.000 0.284 32 V C -0.061 175.683 176.094 -0.582 0.000 1.018 32 V CA -0.661 61.407 62.300 -0.386 0.000 0.841 32 V CB 0.846 32.357 31.823 -0.519 0.000 0.991 32 V HN 0.542 nan 8.190 nan 0.000 0.437 33 H N 5.197 124.045 119.070 -0.370 0.000 2.641 33 H HA 0.371 4.928 4.556 0.001 0.000 0.295 33 H C -0.793 174.359 175.328 -0.293 0.000 1.070 33 H CA -0.240 55.697 56.048 -0.185 0.000 1.257 33 H CB 0.875 30.592 29.762 -0.076 0.000 1.393 33 H HN 0.453 nan 8.280 nan 0.000 0.464 34 F N 3.075 122.981 119.950 -0.073 0.000 2.396 34 F HA 0.168 4.695 4.527 0.001 0.000 0.343 34 F C 0.298 176.186 175.800 0.148 0.000 1.104 34 F CA -0.687 57.292 58.000 -0.035 0.000 1.161 34 F CB 0.821 39.759 39.000 -0.104 0.000 1.146 34 F HN 0.317 nan 8.300 nan 0.000 0.522 35 L N 2.742 124.134 121.223 0.282 0.000 2.385 35 L HA 0.622 4.963 4.340 0.001 0.000 0.273 35 L C -0.613 176.369 176.870 0.187 0.000 0.990 35 L CA -0.036 54.942 54.840 0.230 0.000 0.821 35 L CB 2.107 44.227 42.059 0.103 0.000 1.279 35 L HN 0.571 nan 8.230 nan 0.000 0.412 36 T N 3.982 118.641 114.554 0.175 0.000 2.863 36 T HA 0.743 5.093 4.350 0.001 0.000 0.285 36 T C -1.346 173.411 174.700 0.095 0.000 1.009 36 T CA -0.378 61.796 62.100 0.123 0.000 0.989 36 T CB 1.173 70.108 68.868 0.112 0.000 1.004 36 T HN 0.410 nan 8.240 nan 0.000 0.455 37 V N 6.346 126.302 119.914 0.071 0.000 2.384 37 V HA 0.477 4.598 4.120 0.001 0.000 0.287 37 V C 0.105 176.225 176.094 0.043 0.000 1.020 37 V CA -0.836 61.496 62.300 0.053 0.000 0.850 37 V CB 1.392 33.239 31.823 0.039 0.000 0.987 37 V HN 0.812 nan 8.190 nan 0.000 0.436 38 I N 8.338 128.931 120.570 0.039 0.000 2.363 38 I HA 0.230 4.401 4.170 0.001 0.000 0.292 38 I C -1.831 174.299 176.117 0.023 0.000 1.075 38 I CA -1.582 59.736 61.300 0.030 0.000 1.333 38 I CB 1.115 39.132 38.000 0.028 0.000 1.415 38 I HN 0.413 nan 8.210 nan 0.000 0.502 39 P HA 0.071 nan 4.420 nan 0.000 0.267 39 P C -0.028 177.279 177.300 0.011 0.000 1.200 39 P CA -0.024 63.084 63.100 0.014 0.000 0.772 39 P CB 0.640 32.348 31.700 0.013 0.000 0.855 40 S N 1.798 117.502 115.700 0.008 0.000 2.640 40 S HA 0.615 5.086 4.470 0.001 0.000 0.262 40 S C 0.924 175.526 174.600 0.005 0.000 1.232 40 S CA 0.184 58.388 58.200 0.006 0.000 0.988 40 S CB -0.599 62.603 63.200 0.003 0.000 1.034 40 S HN 0.953 nan 8.310 nan 0.000 0.569 60 E N 1.433 121.635 120.200 0.003 0.000 2.051 60 E HA -0.055 4.296 4.350 0.001 0.000 0.192 60 E C 2.169 178.770 176.600 0.002 0.000 0.991 60 E CA 0.879 57.280 56.400 0.001 0.000 0.799 60 E CB 0.018 29.718 29.700 0.000 0.000 0.748 60 E HN 0.148 nan 8.360 nan 0.000 0.449 61 L N 0.295 121.521 121.223 0.005 0.000 2.042 61 L HA -0.192 4.148 4.340 0.001 0.000 0.210 61 L C 2.821 179.697 176.870 0.010 0.000 1.076 61 L CA 1.358 56.202 54.840 0.007 0.000 0.749 61 L CB -0.357 41.708 42.059 0.011 0.000 0.893 61 L HN 0.098 nan 8.230 nan 0.000 0.432 62 R N -0.214 120.293 120.500 0.012 0.000 2.094 62 R HA -0.245 4.095 4.340 0.001 0.000 0.239 62 R C 2.314 178.619 176.300 0.009 0.000 1.137 62 R CA 2.021 58.131 56.100 0.017 0.000 0.943 62 R CB -0.361 29.951 30.300 0.020 0.000 0.850 62 R HN 0.414 nan 8.270 nan 0.000 0.433 63 E N -0.387 119.813 120.200 0.001 0.000 2.051 63 E HA -0.161 4.189 4.350 0.001 0.000 0.192 63 E C 1.981 178.569 176.600 -0.019 0.000 0.991 63 E CA 1.469 57.863 56.400 -0.011 0.000 0.799 63 E CB -0.215 29.478 29.700 -0.011 0.000 0.748 63 E HN 0.444 nan 8.360 nan 0.000 0.449 64 G N -0.056 108.736 108.800 -0.013 0.000 2.408 64 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 64 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 64 G C 1.712 176.603 174.900 -0.016 0.000 1.150 64 G CA 0.824 45.914 45.100 -0.016 0.000 0.776 64 G HN 0.253 nan 8.290 nan 0.000 0.542 65 S N 0.053 115.751 115.700 -0.003 0.000 2.368 65 S HA -0.070 4.400 4.470 0.001 0.000 0.224 65 S C 2.062 176.659 174.600 -0.005 0.000 1.029 65 S CA 1.143 59.346 58.200 0.006 0.000 0.988 65 S CB -0.175 63.041 63.200 0.025 0.000 0.838 65 S HN 0.568 nan 8.310 nan 0.000 0.462 66 E N 0.531 120.722 120.200 -0.015 0.000 2.110 66 E HA -0.134 4.216 4.350 0.001 0.000 0.193 66 E C 1.783 178.308 176.600 -0.126 0.000 0.988 66 E CA 1.311 57.682 56.400 -0.049 0.000 0.804 66 E CB -0.038 29.636 29.700 -0.044 0.000 0.745 66 E HN 0.438 nan 8.360 nan 0.000 0.458 67 T N 0.754 115.247 114.554 -0.101 0.000 2.737 67 T HA -0.148 4.202 4.350 0.001 0.000 0.265 67 T C 1.821 176.450 174.700 -0.118 0.000 1.038 67 T CA 1.151 63.178 62.100 -0.121 0.000 1.144 67 T CB -0.156 68.664 68.868 -0.081 0.000 0.866 67 T HN 0.231 nan 8.240 nan 0.000 0.434 68 Q N 0.173 119.929 119.800 -0.073 0.000 2.124 68 Q HA -0.052 4.288 4.340 0.001 0.000 0.202 68 Q C 2.310 178.271 176.000 -0.065 0.000 0.977 68 Q CA 0.963 56.734 55.803 -0.053 0.000 0.850 68 Q CB -0.329 28.396 28.738 -0.020 0.000 0.901 68 Q HN 0.283 nan 8.270 nan 0.000 0.429 69 L N 1.288 122.470 121.223 -0.068 0.000 2.046 69 L HA -0.197 4.144 4.340 0.001 0.000 0.208 69 L C 1.801 178.560 176.870 -0.184 0.000 1.077 69 L CA 1.872 56.681 54.840 -0.052 0.000 0.747 69 L CB -0.222 41.871 42.059 0.057 0.000 0.896 69 L HN 0.007 nan 8.230 nan 0.000 0.432 70 K N -0.676 119.500 120.400 -0.373 0.000 2.097 70 K HA -0.170 4.151 4.320 0.001 0.000 0.205 70 K C 1.981 178.420 176.600 -0.268 0.000 1.050 70 K CA 1.568 57.515 56.287 -0.566 0.000 0.938 70 K CB -0.109 31.973 32.500 -0.696 0.000 0.718 70 K HN 0.396 nan 8.250 nan 0.000 0.442 71 E N 0.774 120.872 120.200 -0.170 0.000 2.150 71 E HA -0.123 4.227 4.350 0.001 0.000 0.193 71 E C 1.845 178.418 176.600 -0.045 0.000 0.985 71 E CA 0.838 57.183 56.400 -0.091 0.000 0.814 71 E CB 0.025 29.685 29.700 -0.067 0.000 0.752 71 E HN 0.259 nan 8.360 nan 0.000 0.466 72 I N 0.507 121.051 120.570 -0.043 0.000 2.286 72 I HA -0.206 3.965 4.170 0.001 0.000 0.245 72 I C 2.371 178.539 176.117 0.085 0.000 1.104 72 I CA 0.764 62.084 61.300 0.033 0.000 1.397 72 I CB -0.221 37.809 38.000 0.050 0.000 1.072 72 I HN 0.095 nan 8.210 nan 0.000 0.417 73 A N 0.750 123.493 122.820 -0.128 0.000 2.019 73 A HA -0.197 4.124 4.320 0.001 0.000 0.219 73 A C 2.187 179.838 177.584 0.112 0.000 1.164 73 A CA 1.329 53.203 52.037 -0.271 0.000 0.644 73 A CB -0.462 18.277 19.000 -0.435 0.000 0.805 73 A HN 0.334 nan 8.150 nan 0.000 0.449 74 K N -0.148 120.296 120.400 0.073 0.000 2.360 74 K HA -0.127 4.193 4.320 0.001 0.000 0.201 74 K C 1.419 178.086 176.600 0.112 0.000 1.046 74 K CA 1.334 57.670 56.287 0.081 0.000 0.945 74 K CB -0.108 32.405 32.500 0.022 0.000 0.750 74 K HN 0.473 nan 8.250 nan 0.000 0.464 75 K N -0.179 120.312 120.400 0.151 0.000 2.432 75 K HA 0.033 4.354 4.320 0.001 0.000 0.196 75 K C 0.007 176.587 176.600 -0.034 0.000 1.038 75 K CA 0.389 56.685 56.287 0.016 0.000 0.986 75 K CB 0.171 32.614 32.500 -0.095 0.000 0.782 75 K HN -0.030 nan 8.250 nan 0.000 0.485 76 F N 0.370 120.347 119.950 0.045 0.000 2.420 76 F HA 0.148 4.676 4.527 0.001 0.000 0.342 76 F C 0.736 176.583 175.800 0.080 0.000 1.113 76 F CA -0.948 57.109 58.000 0.095 0.000 1.059 76 F CB 1.731 40.852 39.000 0.202 0.000 1.128 76 F HN -0.259 nan 8.300 nan 0.000 0.475 77 S N 5.491 121.311 115.700 0.198 0.000 3.483 77 S HA 0.545 5.016 4.470 0.001 0.000 0.274 77 S C -0.522 174.165 174.600 0.146 0.000 1.289 77 S CA -0.209 58.070 58.200 0.132 0.000 0.938 77 S CB -1.066 62.176 63.200 0.069 0.000 1.453 77 S HN 0.472 nan 8.310 nan 0.000 0.494 78 I N 4.402 125.067 120.570 0.158 0.000 2.686 78 I HA 0.404 4.574 4.170 0.001 0.000 0.295 78 I C -2.281 173.885 176.117 0.081 0.000 1.114 78 I CA -2.572 58.801 61.300 0.121 0.000 1.038 78 I CB 2.323 40.414 38.000 0.152 0.000 1.238 78 I HN 0.328 nan 8.210 nan 0.000 0.420 79 P HA 0.100 nan 4.420 nan 0.000 0.268 79 P C 0.398 177.706 177.300 0.013 0.000 1.205 79 P CA -0.209 62.907 63.100 0.027 0.000 0.771 79 P CB 0.638 32.345 31.700 0.012 0.000 0.858 80 E N 2.118 122.329 120.200 0.018 0.000 2.086 80 E HA -0.227 4.123 4.350 0.001 0.000 0.200 80 E C 1.025 177.599 176.600 -0.043 0.000 1.012 80 E CA 1.821 58.227 56.400 0.011 0.000 0.812 80 E CB -0.607 29.103 29.700 0.016 0.000 0.743 80 E HN 0.661 nan 8.360 nan 0.000 0.453 81 D N 0.187 120.562 120.400 -0.042 0.000 2.358 81 D HA -0.068 4.573 4.640 0.001 0.000 0.241 81 D C 0.555 176.796 176.300 -0.099 0.000 1.094 81 D CA 0.309 54.270 54.000 -0.064 0.000 0.907 81 D CB 0.125 40.913 40.800 -0.019 0.000 0.893 81 D HN -0.131 nan 8.370 nan 0.000 0.528 85 F N 1.979 121.914 119.950 -0.025 0.000 2.507 85 F HA 0.424 4.951 4.527 0.001 0.000 0.325 85 F C 0.387 176.057 175.800 -0.217 0.000 1.116 85 F CA -0.452 57.553 58.000 0.009 0.000 0.930 85 F CB 1.661 40.661 39.000 0.000 0.000 1.146 85 F HN 0.328 nan 8.300 nan 0.000 0.447 86 H N 2.135 121.374 119.070 0.281 0.000 2.717 86 H HA 0.648 5.204 4.556 0.001 0.000 0.366 86 H C -1.286 174.135 175.328 0.155 0.000 1.132 86 H CA -0.862 55.297 56.048 0.184 0.000 1.180 86 H CB 2.653 32.497 29.762 0.136 0.000 1.678 86 H HN 0.321 nan 8.280 nan 0.000 0.537 87 V N 1.822 121.864 119.914 0.213 0.000 2.531 87 V HA 0.609 4.730 4.120 0.001 0.000 0.301 87 V C -0.059 176.105 176.094 0.116 0.000 1.034 87 V CA -0.643 61.743 62.300 0.143 0.000 0.865 87 V CB 1.389 33.270 31.823 0.097 0.000 0.995 87 V HN 0.945 nan 8.190 nan 0.000 0.424 88 A N 3.656 126.531 122.820 0.093 0.000 2.387 88 A HA 0.922 5.242 4.320 0.001 0.000 0.303 88 A C -0.731 176.881 177.584 0.046 0.000 1.145 88 A CA -0.626 51.450 52.037 0.065 0.000 0.801 88 A CB 1.911 20.943 19.000 0.052 0.000 1.342 88 A HN 0.726 nan 8.150 nan 0.000 0.440 89 E N -0.274 119.946 120.200 0.033 0.000 2.248 89 E HA 0.549 4.900 4.350 0.001 0.000 0.267 89 E C 0.078 176.688 176.600 0.016 0.000 0.877 89 E CA 0.295 56.710 56.400 0.024 0.000 0.759 89 E CB 1.830 31.543 29.700 0.021 0.000 1.182 89 E HN 1.614 nan 8.360 nan 0.000 0.418 90 G N 2.293 111.101 108.800 0.013 0.000 2.250 90 G HA2 -0.174 3.787 3.960 0.001 0.000 0.196 90 G HA3 -0.174 3.787 3.960 0.001 0.000 0.196 90 G C -0.729 174.174 174.900 0.004 0.000 1.308 90 G CA -0.229 44.874 45.100 0.006 0.000 1.207 90 G HN 0.570 nan 8.290 nan 0.000 0.505 91 S N 1.823 117.522 115.700 -0.003 0.000 2.455 91 S HA 0.529 4.999 4.470 0.001 0.000 0.278 91 S C -0.555 174.043 174.600 -0.003 0.000 1.216 91 S CA -0.013 58.184 58.200 -0.006 0.000 1.055 91 S CB 1.259 64.450 63.200 -0.016 0.000 0.939 91 S HN 0.304 nan 8.310 nan 0.000 0.494 92 P HA -0.196 nan 4.420 nan 0.000 0.215 92 P C 1.318 178.619 177.300 0.001 0.000 1.157 92 P CA 1.603 64.708 63.100 0.009 0.000 0.874 92 P CB 0.017 31.726 31.700 0.015 0.000 0.790 93 K N -0.717 119.680 120.400 -0.005 0.000 2.057 93 K HA -0.171 4.150 4.320 0.001 0.000 0.207 93 K C 1.484 178.071 176.600 -0.021 0.000 1.049 93 K CA 1.872 58.153 56.287 -0.009 0.000 0.931 93 K CB -1.105 31.389 32.500 -0.010 0.000 0.714 93 K HN -0.002 nan 8.250 nan 0.000 0.440 94 D N 1.159 121.542 120.400 -0.029 0.000 2.123 94 D HA -0.113 4.528 4.640 0.001 0.000 0.196 94 D C 1.878 178.160 176.300 -0.029 0.000 0.992 94 D CA 1.155 55.133 54.000 -0.037 0.000 0.833 94 D CB 0.008 40.787 40.800 -0.035 0.000 0.954 94 D HN 0.192 nan 8.370 nan 0.000 0.455 95 K N 0.334 120.722 120.400 -0.019 0.000 2.155 95 K HA 0.047 4.368 4.320 0.001 0.000 0.203 95 K C 2.374 178.957 176.600 -0.028 0.000 1.052 95 K CA 0.159 56.435 56.287 -0.018 0.000 0.948 95 K CB -0.266 32.233 32.500 -0.001 0.000 0.728 95 K HN 0.276 nan 8.250 nan 0.000 0.448 96 I N 1.062 121.620 120.570 -0.021 0.000 2.179 96 I HA -0.277 3.894 4.170 0.001 0.000 0.242 96 I C 2.254 178.345 176.117 -0.042 0.000 1.088 96 I CA 1.111 62.394 61.300 -0.029 0.000 1.357 96 I CB -0.279 37.714 38.000 -0.011 0.000 1.051 96 I HN 0.006 nan 8.210 nan 0.000 0.409 97 L N 0.315 121.519 121.223 -0.031 0.000 2.056 97 L HA -0.176 4.165 4.340 0.001 0.000 0.207 97 L C 2.842 179.685 176.870 -0.046 0.000 1.078 97 L CA 1.247 56.069 54.840 -0.031 0.000 0.749 97 L CB -0.724 41.323 42.059 -0.021 0.000 0.901 97 L HN 0.234 nan 8.230 nan 0.000 0.433 98 A N -0.055 122.736 122.820 -0.048 0.000 1.877 98 A HA -0.230 4.091 4.320 0.001 0.000 0.216 98 A C 2.203 179.742 177.584 -0.076 0.000 1.186 98 A CA 1.727 53.732 52.037 -0.053 0.000 0.620 98 A CB -0.695 18.280 19.000 -0.043 0.000 0.822 98 A HN 0.308 nan 8.150 nan 0.000 0.443 99 L N -0.385 120.780 121.223 -0.097 0.000 2.093 99 L HA 0.012 4.353 4.340 0.001 0.000 0.208 99 L C 2.695 179.461 176.870 -0.173 0.000 1.085 99 L CA 1.947 56.692 54.840 -0.160 0.000 0.755 99 L CB -0.790 41.140 42.059 -0.214 0.000 0.904 99 L HN 0.350 nan 8.230 nan 0.000 0.435 100 A N -0.797 121.945 122.820 -0.130 0.000 1.940 100 A HA -0.271 4.050 4.320 0.001 0.000 0.219 100 A C 2.457 179.979 177.584 -0.104 0.000 1.176 100 A CA 2.003 53.969 52.037 -0.119 0.000 0.631 100 A CB -0.551 18.402 19.000 -0.078 0.000 0.814 100 A HN 0.477 nan 8.150 nan 0.000 0.446 101 K N 0.085 120.435 120.400 -0.084 0.000 2.062 101 K HA -0.119 4.201 4.320 0.001 0.000 0.205 101 K C 2.288 178.840 176.600 -0.081 0.000 1.051 101 K CA 1.625 57.870 56.287 -0.069 0.000 0.941 101 K CB -0.140 32.330 32.500 -0.050 0.000 0.719 101 K HN 0.626 nan 8.250 nan 0.000 0.440 102 S N 0.446 116.087 115.700 -0.097 0.000 2.436 102 S HA -0.033 4.438 4.470 0.001 0.000 0.228 102 S C 2.020 176.544 174.600 -0.126 0.000 1.014 102 S CA 0.292 58.434 58.200 -0.096 0.000 0.950 102 S CB -0.385 62.765 63.200 -0.084 0.000 0.784 102 S HN 0.231 nan 8.310 nan 0.000 0.504 103 L N 1.895 123.008 121.223 -0.184 0.000 1.971 103 L HA 0.040 4.381 4.340 0.001 0.000 0.215 103 L C -1.055 175.713 176.870 -0.169 0.000 1.072 103 L CA 0.796 55.489 54.840 -0.246 0.000 0.758 103 L CB -1.689 40.137 42.059 -0.389 0.000 0.889 103 L HN 0.394 nan 8.230 nan 0.000 0.433 104 P HA 0.226 nan 4.420 nan 0.000 0.281 104 P C -0.988 176.231 177.300 -0.135 0.000 1.249 104 P CA -0.246 62.780 63.100 -0.123 0.000 0.810 104 P CB 1.174 32.825 31.700 -0.081 0.000 1.008 105 A N 1.739 124.479 122.820 -0.134 0.000 2.354 105 A HA 0.191 4.512 4.320 0.001 0.000 0.269 105 A C 0.901 178.440 177.584 -0.076 0.000 1.109 105 A CA -0.358 51.608 52.037 -0.118 0.000 0.800 105 A CB -0.067 18.862 19.000 -0.118 0.000 1.045 105 A HN 0.563 nan 8.150 nan 0.000 0.489 106 D N 0.116 120.481 120.400 -0.059 0.000 2.305 106 D HA 0.133 4.774 4.640 0.001 0.000 0.206 106 D C -0.331 175.949 176.300 -0.034 0.000 0.974 106 D CA 0.909 54.885 54.000 -0.040 0.000 0.871 106 D CB 0.366 41.148 40.800 -0.029 0.000 0.947 106 D HN 0.309 nan 8.370 nan 0.000 0.516 107 L N 0.572 121.772 121.223 -0.039 0.000 2.513 107 L HA 0.275 4.615 4.340 0.001 0.000 0.261 107 L C -1.571 175.274 176.870 -0.042 0.000 0.945 107 L CA -0.760 54.061 54.840 -0.032 0.000 0.848 107 L CB 2.366 44.412 42.059 -0.021 0.000 1.334 107 L HN -0.361 nan 8.230 nan 0.000 0.407 108 V N 5.544 125.437 119.914 -0.036 0.000 2.435 108 V HA 0.558 4.679 4.120 0.001 0.000 0.290 108 V C -0.028 176.052 176.094 -0.024 0.000 1.030 108 V CA -0.411 61.867 62.300 -0.036 0.000 0.881 108 V CB 1.584 33.388 31.823 -0.032 0.000 0.983 108 V HN 0.577 nan 8.190 nan 0.000 0.445 109 I N 5.847 126.405 120.570 -0.020 0.000 2.378 109 I HA 0.603 4.773 4.170 0.001 0.000 0.291 109 I C -0.602 175.520 176.117 0.008 0.000 0.992 109 I CA -0.378 60.919 61.300 -0.004 0.000 1.154 109 I CB 1.734 39.747 38.000 0.022 0.000 1.315 109 I HN 0.518 nan 8.210 nan 0.000 0.448 110 I N 4.750 125.318 120.570 -0.003 0.000 2.692 110 I HA 0.583 4.754 4.170 0.001 0.000 0.293 110 I C -0.184 175.924 176.117 -0.014 0.000 1.200 110 I CA -0.441 60.863 61.300 0.008 0.000 1.036 110 I CB 1.818 39.822 38.000 0.006 0.000 1.258 110 I HN 0.682 nan 8.210 nan 0.000 0.421 111 A N 4.033 126.851 122.820 -0.002 0.000 2.445 111 A HA 0.304 4.625 4.320 0.001 0.000 0.242 111 A C 1.246 178.791 177.584 -0.065 0.000 1.075 111 A CA 0.482 52.492 52.037 -0.045 0.000 0.777 111 A CB 0.386 19.370 19.000 -0.025 0.000 1.013 111 A HN 0.975 nan 8.150 nan 0.000 0.493 112 S N 0.967 116.584 115.700 -0.139 0.000 2.382 112 S HA -0.011 4.460 4.470 0.001 0.000 0.228 112 S C 0.625 175.216 174.600 -0.016 0.000 1.027 112 S CA 1.531 59.669 58.200 -0.104 0.000 0.991 112 S CB -0.669 62.443 63.200 -0.146 0.000 0.823 112 S HN 1.315 nan 8.310 nan 0.000 0.469 113 H N -1.816 117.279 119.070 0.041 0.000 2.932 113 H HA 0.629 5.185 4.556 0.001 0.000 0.307 113 H C -0.898 174.462 175.328 0.053 0.000 1.391 113 H CA -1.332 54.748 56.048 0.054 0.000 1.130 113 H CB 0.244 30.053 29.762 0.079 0.000 1.836 113 H HN -0.001 nan 8.280 nan 0.000 0.522 114 R N 1.290 121.964 120.500 0.291 0.000 2.585 114 R HA 0.051 4.391 4.340 0.001 0.000 0.275 114 R C -1.482 174.997 176.300 0.299 0.000 1.018 114 R CA -0.903 55.326 56.100 0.215 0.000 1.072 114 R CB 0.281 30.671 30.300 0.151 0.000 0.953 114 R HN 0.569 nan 8.270 nan 0.000 0.419 115 P HA -0.177 nan 4.420 nan 0.000 0.218 115 P C 0.060 177.448 177.300 0.147 0.000 1.148 115 P CA 1.397 64.583 63.100 0.144 0.000 0.822 115 P CB 0.131 31.878 31.700 0.079 0.000 0.784 116 D N -0.602 119.867 120.400 0.116 0.000 2.342 116 D HA 0.077 4.718 4.640 0.001 0.000 0.221 116 D C 0.399 176.732 176.300 0.054 0.000 1.101 116 D CA -0.145 53.900 54.000 0.075 0.000 0.837 116 D CB -0.293 40.540 40.800 0.055 0.000 0.938 116 D HN 0.255 nan 8.370 nan 0.000 0.508 117 I N 0.635 121.239 120.570 0.057 0.000 2.468 117 I HA 0.178 4.349 4.170 0.001 0.000 0.285 117 I C 0.613 176.580 176.117 -0.250 0.000 1.039 117 I CA -0.576 60.702 61.300 -0.036 0.000 1.074 117 I CB 2.263 40.280 38.000 0.029 0.000 1.228 117 I HN -0.223 nan 8.210 nan 0.000 0.436 118 T N -1.904 112.516 114.554 -0.224 0.000 3.010 118 T HA 0.014 4.365 4.350 0.001 0.000 0.257 118 T C 1.388 175.917 174.700 -0.286 0.000 1.020 118 T CA 0.177 62.105 62.100 -0.287 0.000 0.938 118 T CB 0.037 68.837 68.868 -0.114 0.000 1.049 118 T HN 0.514 nan 8.240 nan 0.000 0.522 119 T N 1.549 115.897 114.554 -0.343 0.000 2.737 119 T HA -0.045 4.305 4.350 0.001 0.000 0.269 119 T C -0.211 174.125 174.700 -0.607 0.000 1.040 119 T CA 1.236 63.008 62.100 -0.546 0.000 1.142 119 T CB -0.487 67.862 68.868 -0.866 0.000 0.861 119 T HN 0.588 nan 8.240 nan 0.000 0.456 120 Y N -0.332 119.880 120.300 -0.146 0.000 2.341 120 Y HA 0.501 5.051 4.550 0.000 0.000 0.338 120 Y C 0.790 176.641 175.900 -0.081 0.000 0.965 120 Y CA -1.058 56.989 58.100 -0.087 0.000 1.108 120 Y CB 1.043 39.471 38.460 -0.052 0.000 1.180 120 Y HN -0.146 nan 8.280 nan 0.000 0.458 121 L N 2.208 123.514 121.223 0.138 0.000 2.156 121 L HA 0.019 4.359 4.340 0.001 0.000 0.208 121 L C 0.124 177.155 176.870 0.268 0.000 1.095 121 L CA 1.076 56.023 54.840 0.178 0.000 0.770 121 L CB 0.026 42.151 42.059 0.110 0.000 0.914 121 L HN 0.459 nan 8.230 nan 0.000 0.439 122 L N -0.713 120.631 121.223 0.202 0.000 2.346 122 L HA 0.485 4.826 4.340 0.001 0.000 0.276 122 L C 0.481 177.449 176.870 0.162 0.000 1.006 122 L CA -0.695 54.248 54.840 0.172 0.000 0.817 122 L CB 1.710 43.825 42.059 0.093 0.000 1.272 122 L HN -0.065 nan 8.230 nan 0.000 0.421 123 G N 0.807 109.704 108.800 0.161 0.000 2.616 123 G HA2 0.210 4.171 3.960 0.001 0.000 0.268 123 G HA3 0.210 4.171 3.960 0.001 0.000 0.268 123 G C 0.721 175.625 174.900 0.007 0.000 1.213 123 G CA -0.292 44.855 45.100 0.078 0.000 0.926 123 G HN 0.665 nan 8.290 nan 0.000 0.523 124 S N 0.146 115.814 115.700 -0.053 0.000 2.355 124 S HA -0.133 4.337 4.470 0.001 0.000 0.222 124 S C 2.360 176.954 174.600 -0.010 0.000 1.031 124 S CA 1.053 59.221 58.200 -0.053 0.000 0.993 124 S CB -0.230 62.920 63.200 -0.084 0.000 0.859 124 S HN 0.614 nan 8.310 nan 0.000 0.453 125 N N 1.946 120.646 118.700 -0.000 0.000 2.142 125 N HA -0.006 4.735 4.740 0.001 0.000 0.186 125 N C 1.867 177.391 175.510 0.022 0.000 1.023 125 N CA 1.220 54.277 53.050 0.013 0.000 0.852 125 N CB -0.542 37.955 38.487 0.017 0.000 0.998 125 N HN 0.402 nan 8.380 nan 0.000 0.424 126 A N 1.245 124.082 122.820 0.027 0.000 1.902 126 A HA 0.031 4.352 4.320 0.001 0.000 0.217 126 A C 2.409 180.007 177.584 0.025 0.000 1.181 126 A CA 1.884 53.936 52.037 0.026 0.000 0.623 126 A CB -0.753 18.267 19.000 0.032 0.000 0.818 126 A HN 0.320 nan 8.150 nan 0.000 0.443 127 A N -0.224 122.613 122.820 0.028 0.000 1.898 127 A HA 0.191 4.511 4.320 0.001 0.000 0.216 127 A C 2.493 180.101 177.584 0.039 0.000 1.181 127 A CA 2.033 54.085 52.037 0.026 0.000 0.620 127 A CB -0.958 18.056 19.000 0.023 0.000 0.819 127 A HN 1.023 nan 8.150 nan 0.000 0.442 128 A N -0.633 122.223 122.820 0.060 0.000 1.898 128 A HA 0.053 4.373 4.320 0.001 0.000 0.216 128 A C 2.220 179.881 177.584 0.128 0.000 1.181 128 A CA 1.677 53.793 52.037 0.130 0.000 0.620 128 A CB -0.833 18.221 19.000 0.090 0.000 0.819 128 A HN 0.356 nan 8.150 nan 0.000 0.442 129 V N -0.805 119.147 119.914 0.063 0.000 2.307 129 V HA -0.206 3.914 4.120 0.001 0.000 0.245 129 V C 2.485 178.594 176.094 0.025 0.000 1.045 129 V CA 1.819 64.145 62.300 0.044 0.000 1.024 129 V CB -0.740 31.095 31.823 0.020 0.000 0.651 129 V HN 0.377 nan 8.190 nan 0.000 0.449 130 V N -0.156 119.764 119.914 0.009 0.000 2.332 130 V HA -0.310 3.811 4.120 0.001 0.000 0.248 130 V C 2.699 178.767 176.094 -0.044 0.000 1.055 130 V CA 2.374 64.666 62.300 -0.014 0.000 1.038 130 V CB -0.436 31.379 31.823 -0.014 0.000 0.651 130 V HN 0.486 nan 8.190 nan 0.000 0.450 131 R N -1.531 118.926 120.500 -0.072 0.000 2.073 131 R HA -0.062 4.278 4.340 0.001 0.000 0.229 131 R C 2.180 178.297 176.300 -0.305 0.000 1.120 131 R CA 1.517 57.487 56.100 -0.216 0.000 0.967 131 R CB -0.247 29.860 30.300 -0.323 0.000 0.862 131 R HN 0.620 nan 8.270 nan 0.000 0.436 132 H N -0.726 118.335 119.070 -0.015 0.000 2.592 132 H HA 0.275 4.832 4.556 0.001 0.000 0.265 132 H C 0.319 175.634 175.328 -0.022 0.000 0.955 132 H CA 0.190 56.227 56.048 -0.018 0.000 1.175 132 H CB 0.323 30.075 29.762 -0.018 0.000 1.433 132 H HN 0.123 nan 8.280 nan 0.000 0.537 133 A N 1.280 124.134 122.820 0.057 0.000 2.483 133 A HA 0.002 4.323 4.320 0.001 0.000 0.238 133 A C 1.067 178.654 177.584 0.004 0.000 1.070 133 A CA -0.044 52.006 52.037 0.021 0.000 0.770 133 A CB 0.417 19.417 19.000 -0.001 0.000 1.008 133 A HN 0.388 nan 8.150 nan 0.000 0.497 134 E N -0.003 120.194 120.200 -0.004 0.000 2.481 134 E HA 0.015 4.366 4.350 0.001 0.000 0.195 134 E C 0.543 177.131 176.600 -0.020 0.000 1.047 134 E CA 0.510 56.903 56.400 -0.011 0.000 0.867 134 E CB -0.125 29.567 29.700 -0.013 0.000 0.858 134 E HN 0.823 nan 8.360 nan 0.000 0.513 135 C N -1.651 117.635 119.300 -0.023 0.000 2.564 135 C HA 0.626 5.087 4.460 0.001 0.000 0.381 135 C C 0.779 175.755 174.990 -0.023 0.000 1.297 135 C CA -1.205 57.797 59.018 -0.026 0.000 1.846 135 C CB 1.168 28.888 27.740 -0.034 0.000 2.198 135 C HN -0.068 nan 8.230 nan 0.000 0.507 136 S N -0.022 115.665 115.700 -0.022 0.000 2.573 136 S HA 0.469 4.940 4.470 0.001 0.000 0.277 136 S C -0.267 174.320 174.600 -0.021 0.000 1.346 136 S CA -0.270 57.919 58.200 -0.019 0.000 1.034 136 S CB 0.424 63.615 63.200 -0.015 0.000 0.879 136 S HN 0.714 nan 8.310 nan 0.000 0.528 137 V N 3.219 123.121 119.914 -0.020 0.000 2.638 137 V HA 0.407 4.528 4.120 0.001 0.000 0.306 137 V C -0.829 175.252 176.094 -0.022 0.000 1.052 137 V CA -0.784 61.504 62.300 -0.020 0.000 0.885 137 V CB 1.744 33.556 31.823 -0.019 0.000 0.999 137 V HN 0.672 nan 8.190 nan 0.000 0.424 138 L N 6.323 127.531 121.223 -0.025 0.000 2.265 138 L HA 0.656 4.996 4.340 0.001 0.000 0.289 138 L C -0.453 176.382 176.870 -0.058 0.000 1.033 138 L CA 0.064 54.881 54.840 -0.038 0.000 0.814 138 L CB 1.530 43.572 42.059 -0.028 0.000 1.203 138 L HN 0.453 nan 8.230 nan 0.000 0.423 139 V N 6.323 126.197 119.914 -0.067 0.000 2.383 139 V HA 0.401 4.522 4.120 0.001 0.000 0.275 139 V C -0.022 175.992 176.094 -0.132 0.000 1.036 139 V CA -0.610 61.645 62.300 -0.076 0.000 0.889 139 V CB 1.525 33.319 31.823 -0.048 0.000 0.985 139 V HN 0.531 nan 8.190 nan 0.000 0.459 140 V N 7.040 126.857 119.914 -0.162 0.000 2.439 140 V HA 0.575 4.696 4.120 0.001 0.000 0.282 140 V C 0.312 176.298 176.094 -0.181 0.000 1.039 140 V CA -0.457 61.686 62.300 -0.263 0.000 0.913 140 V CB 1.487 33.147 31.823 -0.272 0.000 0.983 140 V HN 0.862 nan 8.190 nan 0.000 0.460 141 R N 0.000 120.404 120.500 -0.160 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.043 56.100 -0.094 0.000 0.921 141 R CB 0.000 30.261 30.300 -0.064 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535