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 3b7x_1_A DATA FIRST_RESID 19 DATA SEQUENCE QSLYERLSQR MLDISGDRGV LKDVIREGAG DLVAPDASVL VKYSGYLEHM DATA SEQUENCE DRPFDSNXXX XXXXLMKLXE DITLWGMELG LLSMRRGELA RFLFKPNYAY DATA SEQUENCE GTLGCPPLIP PNTTVLFEIE LLDFL 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 19 Q HA 0.000 nan 4.340 nan 0.000 0.214 19 Q C 0.000 176.016 176.000 0.027 0.000 1.003 19 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 19 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 20 S N 0.045 115.764 115.700 0.032 0.000 2.572 20 S HA 0.197 4.670 4.470 0.003 0.000 0.267 20 S C 1.138 175.772 174.600 0.057 0.000 1.361 20 S CA -0.182 58.035 58.200 0.028 0.000 1.009 20 S CB 0.877 64.090 63.200 0.020 0.000 0.888 20 S HN 0.438 nan 8.310 nan 0.000 0.553 21 L N 1.414 122.672 121.223 0.058 0.000 2.046 21 L HA 0.013 4.355 4.340 0.003 0.000 0.208 21 L C 2.090 179.100 176.870 0.234 0.000 1.077 21 L CA 1.806 56.715 54.840 0.114 0.000 0.747 21 L CB -1.239 40.884 42.059 0.107 0.000 0.896 21 L HN 0.810 nan 8.230 nan 0.000 0.432 22 Y N 0.891 121.197 120.300 0.011 0.000 2.165 22 Y HA -0.245 4.307 4.550 0.004 0.000 0.286 22 Y C 2.577 178.484 175.900 0.012 0.000 1.155 22 Y CA 1.557 59.665 58.100 0.014 0.000 1.164 22 Y CB -0.951 37.531 38.460 0.037 0.000 0.978 22 Y HN 0.411 nan 8.280 nan 0.000 0.513 23 E N -0.548 119.761 120.200 0.182 0.000 2.085 23 E HA -0.228 4.124 4.350 0.003 0.000 0.194 23 E C 2.287 178.924 176.600 0.062 0.000 0.994 23 E CA 1.222 57.680 56.400 0.098 0.000 0.801 23 E CB -0.069 29.676 29.700 0.075 0.000 0.743 23 E HN 0.220 nan 8.360 nan 0.000 0.453 24 R N 0.415 120.953 120.500 0.062 0.000 2.073 24 R HA -0.103 4.239 4.340 0.003 0.000 0.234 24 R C 2.281 178.590 176.300 0.015 0.000 1.134 24 R CA 0.834 56.954 56.100 0.034 0.000 0.952 24 R CB -1.031 29.289 30.300 0.032 0.000 0.850 24 R HN 0.172 nan 8.270 nan 0.000 0.433 25 L N 1.505 122.739 121.223 0.017 0.000 2.127 25 L HA -0.126 4.216 4.340 0.003 0.000 0.211 25 L C 2.303 179.143 176.870 -0.051 0.000 1.089 25 L CA 2.048 56.869 54.840 -0.032 0.000 0.757 25 L CB -1.363 40.654 42.059 -0.069 0.000 0.899 25 L HN 0.296 nan 8.230 nan 0.000 0.434 26 S N -1.511 114.171 115.700 -0.030 0.000 2.507 26 S HA -0.135 4.337 4.470 0.003 0.000 0.235 26 S C 0.981 175.563 174.600 -0.030 0.000 0.988 26 S CA -0.014 58.165 58.200 -0.035 0.000 0.944 26 S CB -0.602 62.595 63.200 -0.005 0.000 0.762 26 S HN 0.518 nan 8.310 nan 0.000 0.526 27 Q N 1.446 121.233 119.800 -0.022 0.000 2.264 27 Q HA 0.134 4.476 4.340 0.003 0.000 0.296 27 Q C 0.123 176.103 176.000 -0.033 0.000 1.103 27 Q CA 0.077 55.868 55.803 -0.021 0.000 0.967 27 Q CB 0.136 28.864 28.738 -0.016 0.000 1.090 27 Q HN 0.370 nan 8.270 nan 0.000 0.379 28 R N 0.067 120.548 120.500 -0.032 0.000 3.954 28 R HA -0.212 4.130 4.340 0.003 0.000 0.422 28 R C -0.279 175.990 176.300 -0.052 0.000 1.091 28 R CA 0.924 57.001 56.100 -0.037 0.000 1.168 28 R CB -2.157 28.122 30.300 -0.035 0.000 1.752 28 R HN 0.633 nan 8.270 nan 0.000 0.547 29 M N 1.072 120.636 119.600 -0.061 0.000 2.240 29 M HA 0.160 4.642 4.480 0.003 0.000 0.333 29 M C 0.684 176.941 176.300 -0.071 0.000 1.110 29 M CA -0.411 54.839 55.300 -0.082 0.000 1.173 29 M CB 0.370 32.911 32.600 -0.098 0.000 1.458 29 M HN 0.070 nan 8.290 nan 0.000 0.458 30 L N 2.417 123.590 121.223 -0.084 0.000 2.331 30 L HA 0.184 4.526 4.340 0.003 0.000 0.278 30 L C -0.427 176.410 176.870 -0.055 0.000 1.106 30 L CA 0.101 54.902 54.840 -0.065 0.000 0.824 30 L CB 0.469 42.486 42.059 -0.069 0.000 1.142 30 L HN 0.480 nan 8.230 nan 0.000 0.443 31 D N 4.652 125.024 120.400 -0.046 0.000 2.411 31 D HA 0.118 4.760 4.640 0.003 0.000 0.225 31 D C 1.051 177.319 176.300 -0.053 0.000 1.156 31 D CA -0.156 53.813 54.000 -0.052 0.000 0.874 31 D CB 0.382 41.155 40.800 -0.045 0.000 1.034 31 D HN 0.596 nan 8.370 nan 0.000 0.502 32 I N 1.000 121.536 120.570 -0.057 0.000 3.419 32 I HA 0.028 4.200 4.170 0.003 0.000 0.286 32 I C 1.361 177.415 176.117 -0.104 0.000 1.268 32 I CA 0.341 61.607 61.300 -0.057 0.000 1.414 32 I CB 0.069 38.061 38.000 -0.013 0.000 1.074 32 I HN 0.198 nan 8.210 nan 0.000 0.457 33 S N 0.141 115.740 115.700 -0.169 0.000 2.492 33 S HA 0.453 4.925 4.470 0.003 0.000 0.218 33 S C 1.761 176.301 174.600 -0.100 0.000 1.016 33 S CA 0.396 58.466 58.200 -0.217 0.000 0.916 33 S CB 0.402 63.295 63.200 -0.511 0.000 0.791 33 S HN 0.724 nan 8.310 nan 0.000 0.513 34 G N 2.382 111.139 108.800 -0.072 0.000 2.254 34 G HA2 -0.265 3.698 3.960 0.003 0.000 0.225 34 G HA3 -0.265 3.698 3.960 0.003 0.000 0.225 34 G C 0.338 175.232 174.900 -0.009 0.000 1.003 34 G CA 0.408 45.492 45.100 -0.026 0.000 0.622 34 G HN 0.741 nan 8.290 nan 0.000 0.507 35 D N -0.282 120.112 120.400 -0.009 0.000 2.462 35 D HA 0.327 4.969 4.640 0.003 0.000 0.221 35 D C 1.519 177.829 176.300 0.016 0.000 1.173 35 D CA 0.045 54.062 54.000 0.028 0.000 0.831 35 D CB -0.053 40.802 40.800 0.092 0.000 1.001 35 D HN 0.377 nan 8.370 nan 0.000 0.499 36 R N -0.913 119.569 120.500 -0.029 0.000 3.977 36 R HA -0.145 4.198 4.340 0.003 0.000 0.428 36 R C 1.425 177.700 176.300 -0.042 0.000 1.079 36 R CA 1.040 57.122 56.100 -0.030 0.000 1.269 36 R CB -2.543 27.760 30.300 0.004 0.000 1.856 36 R HN 0.440 nan 8.270 nan 0.000 0.551 37 G N 0.441 109.185 108.800 -0.092 0.000 2.443 37 G HA2 0.109 4.071 3.960 0.003 0.000 0.219 37 G HA3 0.109 4.071 3.960 0.003 0.000 0.219 37 G C 0.549 175.258 174.900 -0.318 0.000 1.131 37 G CA 0.995 46.023 45.100 -0.119 0.000 0.775 37 G HN 0.127 nan 8.290 nan 0.000 0.547 38 V N 1.428 121.093 119.914 -0.415 0.000 2.447 38 V HA 0.458 4.580 4.120 0.003 0.000 0.292 38 V C -1.117 174.947 176.094 -0.049 0.000 1.021 38 V CA -0.828 61.355 62.300 -0.196 0.000 0.850 38 V CB 1.703 33.290 31.823 -0.392 0.000 1.005 38 V HN -0.020 nan 8.190 nan 0.000 0.426 39 L N 4.564 125.806 121.223 0.032 0.000 2.346 39 L HA 0.701 5.043 4.340 0.003 0.000 0.274 39 L C -0.248 176.601 176.870 -0.034 0.000 1.007 39 L CA -0.434 54.395 54.840 -0.017 0.000 0.818 39 L CB 1.835 43.863 42.059 -0.052 0.000 1.284 39 L HN 0.649 nan 8.230 nan 0.000 0.424 40 K N 1.603 121.924 120.400 -0.133 0.000 2.422 40 K HA 0.530 4.852 4.320 0.003 0.000 0.251 40 K C -1.807 174.601 176.600 -0.320 0.000 0.933 40 K CA -0.533 55.534 56.287 -0.366 0.000 0.798 40 K CB 2.034 34.343 32.500 -0.319 0.000 1.238 40 K HN 0.536 nan 8.250 nan 0.000 0.428 41 D N 2.988 123.142 120.400 -0.410 0.000 2.549 41 D HA 0.231 4.873 4.640 0.003 0.000 0.251 41 D C -1.200 174.927 176.300 -0.287 0.000 1.153 41 D CA -0.438 53.398 54.000 -0.273 0.000 0.861 41 D CB 1.834 42.507 40.800 -0.213 0.000 1.207 41 D HN 0.192 nan 8.370 nan 0.000 0.543 42 V N 6.053 125.846 119.914 -0.202 0.000 2.455 42 V HA 0.163 4.285 4.120 0.003 0.000 0.273 42 V C 1.647 177.676 176.094 -0.108 0.000 1.045 42 V CA -0.195 62.015 62.300 -0.151 0.000 0.976 42 V CB 1.015 32.780 31.823 -0.097 0.000 0.993 42 V HN 0.688 nan 8.190 nan 0.000 0.475 43 I N 3.262 123.777 120.570 -0.090 0.000 3.526 43 I HA 0.352 4.524 4.170 0.003 0.000 0.294 43 I C 0.980 177.075 176.117 -0.037 0.000 1.229 43 I CA 0.512 61.774 61.300 -0.063 0.000 1.408 43 I CB 0.224 38.188 38.000 -0.061 0.000 1.127 43 I HN 0.552 nan 8.210 nan 0.000 0.439 44 R N 1.864 122.350 120.500 -0.025 0.000 2.533 44 R HA 0.283 4.625 4.340 0.003 0.000 0.288 44 R C -0.917 175.382 176.300 -0.001 0.000 1.039 44 R CA -0.610 55.484 56.100 -0.009 0.000 0.909 44 R CB 1.435 31.736 30.300 0.002 0.000 1.195 44 R HN 0.125 nan 8.270 nan 0.000 0.438 45 E N 1.683 121.883 120.200 -0.000 0.000 2.383 45 E HA 0.140 4.492 4.350 0.003 0.000 0.264 45 E C 0.316 176.930 176.600 0.024 0.000 1.050 45 E CA 0.111 56.516 56.400 0.008 0.000 0.896 45 E CB 1.413 31.116 29.700 0.005 0.000 0.982 45 E HN 0.798 nan 8.360 nan 0.000 0.424 46 G N 0.519 109.342 108.800 0.038 0.000 2.666 46 G HA2 0.591 4.554 3.960 0.003 0.000 0.207 46 G HA3 0.591 4.554 3.960 0.003 0.000 0.207 46 G C -0.826 174.103 174.900 0.048 0.000 1.481 46 G CA 0.198 45.330 45.100 0.054 0.000 1.071 46 G HN 0.596 nan 8.290 nan 0.000 0.572 47 A N -3.217 119.640 122.820 0.061 0.000 2.604 47 A HA 0.832 5.154 4.320 0.003 0.000 0.295 47 A C 0.338 177.964 177.584 0.070 0.000 1.067 47 A CA 0.589 52.656 52.037 0.051 0.000 0.683 47 A CB 0.828 19.850 19.000 0.036 0.000 1.281 47 A HN 2.654 nan 8.150 nan 0.000 0.407 48 G N 0.728 109.564 108.800 0.059 0.000 2.598 48 G HA2 0.016 3.978 3.960 0.003 0.000 0.244 48 G HA3 0.016 3.978 3.960 0.003 0.000 0.244 48 G C -0.534 174.429 174.900 0.105 0.000 1.302 48 G CA 0.138 45.281 45.100 0.071 0.000 0.903 48 G HN 1.072 nan 8.290 nan 0.000 0.575 49 D N 0.281 120.766 120.400 0.143 0.000 2.400 49 D HA 0.395 5.037 4.640 0.003 0.000 0.238 49 D C 1.154 177.582 176.300 0.213 0.000 1.157 49 D CA 0.118 54.225 54.000 0.179 0.000 0.889 49 D CB 0.475 41.410 40.800 0.225 0.000 1.199 49 D HN 0.521 nan 8.370 nan 0.000 0.436 50 L N 1.137 122.416 121.223 0.092 0.000 2.417 50 L HA 0.098 4.440 4.340 0.003 0.000 0.268 50 L C 0.337 177.071 176.870 -0.226 0.000 1.158 50 L CA -0.785 54.034 54.840 -0.036 0.000 0.819 50 L CB 0.699 42.736 42.059 -0.037 0.000 1.112 50 L HN 0.076 nan 8.230 nan 0.000 0.458 51 V N 2.908 122.472 119.914 -0.583 0.000 2.625 51 V HA -0.064 4.058 4.120 0.003 0.000 0.305 51 V C 0.888 176.745 176.094 -0.395 0.000 1.055 51 V CA 0.044 61.763 62.300 -0.969 0.000 1.209 51 V CB 0.492 31.876 31.823 -0.732 0.000 0.877 51 V HN 0.877 nan 8.190 nan 0.000 0.489 52 A N 7.488 130.158 122.820 -0.249 0.000 2.425 52 A HA 0.451 4.773 4.320 0.003 0.000 0.249 52 A C -0.826 176.723 177.584 -0.059 0.000 1.084 52 A CA -1.159 50.847 52.037 -0.051 0.000 0.781 52 A CB -0.065 18.977 19.000 0.070 0.000 1.019 52 A HN 0.756 nan 8.150 nan 0.000 0.490 53 P HA -0.142 nan 4.420 nan 0.000 0.220 53 P C 0.187 177.476 177.300 -0.019 0.000 1.142 53 P CA 1.640 64.724 63.100 -0.026 0.000 0.801 53 P CB 0.243 31.938 31.700 -0.009 0.000 0.764 54 D N -2.767 117.629 120.400 -0.006 0.000 2.636 54 D HA 0.213 4.855 4.640 0.003 0.000 0.270 54 D C 0.338 176.647 176.300 0.016 0.000 1.430 54 D CA -0.140 53.860 54.000 0.000 0.000 0.796 54 D CB 0.692 41.495 40.800 0.005 0.000 1.117 54 D HN 0.028 nan 8.370 nan 0.000 0.480 55 A N 0.362 123.196 122.820 0.022 0.000 2.366 55 A HA 0.414 4.736 4.320 0.003 0.000 0.250 55 A C 0.495 178.118 177.584 0.065 0.000 1.099 55 A CA 0.153 52.234 52.037 0.073 0.000 0.794 55 A CB 0.555 19.631 19.000 0.127 0.000 1.056 55 A HN 0.026 nan 8.150 nan 0.000 0.499 56 S N 0.063 115.824 115.700 0.102 0.000 2.461 56 S HA 0.464 4.936 4.470 0.003 0.000 0.322 56 S C -0.129 174.549 174.600 0.129 0.000 1.063 56 S CA -0.490 57.762 58.200 0.086 0.000 1.120 56 S CB 0.515 63.756 63.200 0.068 0.000 0.968 56 S HN 1.042 nan 8.310 nan 0.000 0.467 57 V N 2.439 122.416 119.914 0.106 0.000 2.617 57 V HA 0.699 4.821 4.120 0.003 0.000 0.298 57 V C -0.360 175.804 176.094 0.118 0.000 1.048 57 V CA -1.010 61.373 62.300 0.138 0.000 0.964 57 V CB 1.159 33.029 31.823 0.079 0.000 1.004 57 V HN 0.612 nan 8.190 nan 0.000 0.466 58 L N 5.863 127.166 121.223 0.133 0.000 2.276 58 L HA 0.771 5.113 4.340 0.003 0.000 0.286 58 L C -0.223 176.718 176.870 0.118 0.000 1.024 58 L CA -0.015 54.890 54.840 0.108 0.000 0.826 58 L CB 1.164 43.278 42.059 0.090 0.000 1.211 58 L HN 0.907 nan 8.230 nan 0.000 0.422 59 V N 1.755 121.744 119.914 0.125 0.000 3.040 59 V HA 0.691 4.813 4.120 0.003 0.000 0.312 59 V C -0.848 175.330 176.094 0.139 0.000 1.115 59 V CA -0.996 61.394 62.300 0.149 0.000 0.998 59 V CB 2.098 34.033 31.823 0.186 0.000 1.042 59 V HN 0.640 nan 8.190 nan 0.000 0.433 60 K N 2.674 123.150 120.400 0.127 0.000 2.244 60 K HA 0.661 4.983 4.320 0.003 0.000 0.260 60 K C -1.644 175.047 176.600 0.152 0.000 0.951 60 K CA -0.458 55.867 56.287 0.065 0.000 0.826 60 K CB 2.121 34.636 32.500 0.026 0.000 1.108 60 K HN 0.943 nan 8.250 nan 0.000 0.433 61 Y N -1.917 118.438 120.300 0.091 0.000 2.553 61 Y HA 0.635 5.187 4.550 0.004 0.000 0.347 61 Y C -1.002 174.931 175.900 0.055 0.000 1.019 61 Y CA -0.978 57.206 58.100 0.141 0.000 1.032 61 Y CB 1.877 40.477 38.460 0.233 0.000 1.284 61 Y HN 0.340 nan 8.280 nan 0.000 0.466 62 S N 1.009 116.830 115.700 0.202 0.000 2.536 62 S HA 0.819 5.291 4.470 0.003 0.000 0.287 62 S C -0.527 173.846 174.600 -0.378 0.000 1.101 62 S CA -0.499 57.626 58.200 -0.127 0.000 0.950 62 S CB 1.740 64.871 63.200 -0.114 0.000 1.056 62 S HN 1.200 nan 8.310 nan 0.000 0.481 63 G N 1.314 109.519 108.800 -0.990 0.000 2.452 63 G HA2 0.702 4.664 3.960 0.003 0.000 0.324 63 G HA3 0.702 4.664 3.960 0.003 0.000 0.324 63 G C -1.895 172.351 174.900 -1.090 0.000 1.214 63 G CA -0.386 43.721 45.100 -1.654 0.000 0.947 63 G HN 0.523 nan 8.290 nan 0.000 0.478 64 Y N 0.232 120.414 120.300 -0.197 0.000 2.512 64 Y HA 0.602 5.154 4.550 0.003 0.000 0.348 64 Y C -0.453 175.678 175.900 0.385 0.000 0.990 64 Y CA -1.026 57.168 58.100 0.156 0.000 1.033 64 Y CB 2.507 41.028 38.460 0.103 0.000 1.259 64 Y HN 0.317 nan 8.280 nan 0.000 0.461 65 L N 1.481 122.943 121.223 0.398 0.000 2.334 65 L HA 0.380 4.722 4.340 0.003 0.000 0.273 65 L C 1.219 178.041 176.870 -0.080 0.000 1.013 65 L CA -0.531 54.395 54.840 0.143 0.000 0.816 65 L CB 1.719 43.711 42.059 -0.112 0.000 1.278 65 L HN 0.801 nan 8.230 nan 0.000 0.431 66 E N 0.763 120.762 120.200 -0.334 0.000 2.106 66 E HA -0.183 4.169 4.350 0.003 0.000 0.192 66 E C 1.307 177.784 176.600 -0.205 0.000 0.984 66 E CA 0.879 56.988 56.400 -0.486 0.000 0.806 66 E CB 0.119 29.313 29.700 -0.844 0.000 0.750 66 E HN 0.743 nan 8.360 nan 0.000 0.458 67 H N -0.765 118.241 119.070 -0.107 0.000 2.563 67 H HA 0.082 4.640 4.556 0.003 0.000 0.272 67 H C 0.341 175.665 175.328 -0.007 0.000 1.005 67 H CA 0.230 56.247 56.048 -0.052 0.000 1.171 67 H CB -0.297 29.439 29.762 -0.044 0.000 1.351 67 H HN 0.131 nan 8.280 nan 0.000 0.602 68 M N 2.122 121.529 119.600 -0.322 0.000 2.508 68 M HA 0.097 4.579 4.480 0.003 0.000 0.327 68 M C 0.127 176.419 176.300 -0.014 0.000 1.160 68 M CA -0.642 54.558 55.300 -0.167 0.000 0.980 68 M CB 2.112 34.578 32.600 -0.224 0.000 1.693 68 M HN 0.096 nan 8.290 nan 0.000 0.452 69 D N 0.787 121.203 120.400 0.027 0.000 2.402 69 D HA 0.133 4.776 4.640 0.003 0.000 0.216 69 D C -0.114 176.248 176.300 0.104 0.000 1.128 69 D CA 0.000 54.039 54.000 0.065 0.000 0.833 69 D CB 0.521 41.344 40.800 0.039 0.000 0.971 69 D HN 0.225 nan 8.370 nan 0.000 0.503 70 R N 1.089 121.647 120.500 0.096 0.000 2.795 70 R HA 0.467 4.809 4.340 0.003 0.000 0.275 70 R C -2.743 173.546 176.300 -0.018 0.000 0.981 70 R CA -2.129 54.013 56.100 0.070 0.000 0.917 70 R CB 1.102 31.410 30.300 0.013 0.000 1.202 70 R HN -0.022 nan 8.270 nan 0.000 0.469 71 P HA -0.006 nan 4.420 nan 0.000 0.265 71 P C 0.617 177.720 177.300 -0.328 0.000 1.187 71 P CA 0.130 62.789 63.100 -0.736 0.000 0.766 71 P CB 0.147 31.365 31.700 -0.803 0.000 0.820 72 F N 0.160 119.926 119.950 -0.307 0.000 2.367 72 F HA 0.229 4.757 4.527 0.003 0.000 0.298 72 F C 0.239 175.974 175.800 -0.109 0.000 1.094 72 F CA 0.225 58.131 58.000 -0.157 0.000 1.409 72 F CB 0.018 38.954 39.000 -0.107 0.000 1.064 72 F HN 0.100 nan 8.300 nan 0.000 0.528 73 D N -0.004 119.913 120.400 -0.806 0.000 2.947 73 D HA 0.378 5.020 4.640 0.003 0.000 0.224 73 D C -1.622 174.446 176.300 -0.387 0.000 1.230 73 D CA -0.395 53.341 54.000 -0.439 0.000 0.871 73 D CB 2.329 42.945 40.800 -0.306 0.000 1.671 73 D HN 0.020 nan 8.370 nan 0.000 0.507 74 S N 2.809 118.341 115.700 -0.280 0.000 2.571 74 S HA 0.453 4.925 4.470 0.003 0.000 0.284 74 S C -0.299 174.012 174.600 -0.481 0.000 1.128 74 S CA -0.763 57.202 58.200 -0.391 0.000 0.970 74 S CB 0.964 63.997 63.200 -0.278 0.000 1.039 74 S HN 0.530 nan 8.310 nan 0.000 0.485 84 M N 3.683 123.319 119.600 0.060 0.000 2.310 84 M HA 0.370 4.852 4.480 0.003 0.000 0.242 84 M C -1.091 175.227 176.300 0.030 0.000 1.000 84 M CA -0.486 54.841 55.300 0.045 0.000 0.970 84 M CB 1.417 34.045 32.600 0.046 0.000 2.191 84 M HN 0.696 nan 8.290 nan 0.000 0.470 85 K N 4.566 124.978 120.400 0.021 0.000 2.276 85 K HA 0.664 4.986 4.320 0.003 0.000 0.285 85 K C -0.832 175.765 176.600 -0.006 0.000 1.062 85 K CA -0.320 55.975 56.287 0.013 0.000 0.918 85 K CB 0.504 33.012 32.500 0.013 0.000 1.055 85 K HN 0.761 nan 8.250 nan 0.000 0.477 89 D N 2.559 122.948 120.400 -0.019 0.000 2.472 89 D HA 0.214 4.856 4.640 0.003 0.000 0.237 89 D C 0.561 176.842 176.300 -0.032 0.000 1.141 89 D CA 0.955 54.944 54.000 -0.018 0.000 0.875 89 D CB 0.787 41.579 40.800 -0.013 0.000 1.192 89 D HN 0.425 nan 8.370 nan 0.000 0.450 90 I N 1.467 122.022 120.570 -0.026 0.000 2.691 90 I HA 0.155 4.327 4.170 0.003 0.000 0.288 90 I C 0.932 177.026 176.117 -0.039 0.000 1.143 90 I CA 0.142 61.422 61.300 -0.034 0.000 1.364 90 I CB -0.846 37.143 38.000 -0.018 0.000 1.435 90 I HN 0.237 nan 8.210 nan 0.000 0.551 91 T N 6.114 120.629 114.554 -0.065 0.000 2.888 91 T HA 0.629 4.981 4.350 0.003 0.000 0.284 91 T C -0.138 174.491 174.700 -0.119 0.000 1.017 91 T CA -0.372 61.673 62.100 -0.092 0.000 1.022 91 T CB 1.555 70.364 68.868 -0.097 0.000 1.013 91 T HN 0.749 nan 8.240 nan 0.000 0.465 92 L N 3.329 124.439 121.223 -0.188 0.000 2.462 92 L HA 0.148 4.490 4.340 0.003 0.000 0.272 92 L C 0.706 177.416 176.870 -0.266 0.000 1.166 92 L CA 0.001 54.674 54.840 -0.278 0.000 0.880 92 L CB 0.271 42.067 42.059 -0.437 0.000 1.142 92 L HN 0.795 nan 8.230 nan 0.000 0.473 93 W N 4.343 125.408 121.300 -0.392 0.000 2.335 93 W HA -0.098 4.562 4.660 0.000 0.000 0.311 93 W C 1.917 178.175 176.519 -0.435 0.000 1.213 93 W CA 1.718 58.880 57.345 -0.306 0.000 1.274 93 W CB -0.790 28.555 29.460 -0.191 0.000 1.148 93 W HN 0.701 nan 8.180 nan 0.000 0.498 94 G N 0.553 108.927 108.800 -0.709 0.000 2.469 94 G HA2 -0.357 3.605 3.960 0.003 0.000 0.219 94 G HA3 -0.357 3.605 3.960 0.003 0.000 0.219 94 G C 1.596 175.573 174.900 -1.539 0.000 1.150 94 G CA 1.295 45.486 45.100 -1.514 0.000 0.763 94 G HN 0.362 nan 8.290 nan 0.000 0.561 95 M N 0.010 118.832 119.600 -1.296 0.000 2.132 95 M HA 0.031 4.513 4.480 0.003 0.000 0.263 95 M C 2.438 178.441 176.300 -0.495 0.000 1.065 95 M CA 2.085 56.922 55.300 -0.771 0.000 1.122 95 M CB -0.098 32.102 32.600 -0.666 0.000 1.365 95 M HN 0.390 nan 8.290 nan 0.000 0.411 96 E N 0.395 120.376 120.200 -0.366 0.000 2.031 96 E HA -0.217 4.135 4.350 0.003 0.000 0.193 96 E C 1.903 178.378 176.600 -0.208 0.000 0.994 96 E CA 1.703 57.980 56.400 -0.206 0.000 0.800 96 E CB -0.269 29.393 29.700 -0.063 0.000 0.752 96 E HN 0.594 nan 8.360 nan 0.000 0.447 97 L N 0.062 121.133 121.223 -0.254 0.000 2.083 97 L HA -0.109 4.233 4.340 0.003 0.000 0.209 97 L C 2.585 179.314 176.870 -0.235 0.000 1.083 97 L CA 1.123 55.822 54.840 -0.235 0.000 0.752 97 L CB -0.703 41.151 42.059 -0.342 0.000 0.899 97 L HN 0.348 nan 8.230 nan 0.000 0.433 98 G N 0.235 108.802 108.800 -0.389 0.000 2.459 98 G HA2 -0.241 3.721 3.960 0.003 0.000 0.217 98 G HA3 -0.241 3.721 3.960 0.003 0.000 0.217 98 G C 1.621 176.369 174.900 -0.252 0.000 1.183 98 G CA 0.660 45.440 45.100 -0.534 0.000 0.776 98 G HN 0.226 nan 8.290 nan 0.000 0.552 99 L N -0.246 120.820 121.223 -0.262 0.000 2.042 99 L HA -0.068 4.274 4.340 0.003 0.000 0.210 99 L C 2.679 179.474 176.870 -0.125 0.000 1.076 99 L CA 0.244 54.997 54.840 -0.145 0.000 0.749 99 L CB -0.361 41.606 42.059 -0.152 0.000 0.893 99 L HN 0.115 nan 8.230 nan 0.000 0.432 100 L N -0.272 120.874 121.223 -0.127 0.000 2.261 100 L HA -0.168 4.174 4.340 0.003 0.000 0.216 100 L C 2.617 179.443 176.870 -0.074 0.000 1.114 100 L CA 1.865 56.639 54.840 -0.111 0.000 0.777 100 L CB -1.139 40.869 42.059 -0.085 0.000 0.910 100 L HN 0.386 nan 8.230 nan 0.000 0.440 101 S N -2.743 112.943 115.700 -0.024 0.000 2.575 101 S HA 0.176 4.648 4.470 0.003 0.000 0.215 101 S C 0.812 175.436 174.600 0.038 0.000 0.966 101 S CA -0.262 57.953 58.200 0.025 0.000 0.911 101 S CB -0.004 63.252 63.200 0.094 0.000 0.780 101 S HN 0.227 nan 8.310 nan 0.000 0.514 102 M N 1.251 120.862 119.600 0.018 0.000 2.573 102 M HA 0.540 5.022 4.480 0.003 0.000 0.309 102 M C 0.017 176.310 176.300 -0.012 0.000 1.202 102 M CA -0.511 54.811 55.300 0.037 0.000 0.975 102 M CB 1.665 34.315 32.600 0.083 0.000 1.600 102 M HN 0.042 nan 8.290 nan 0.000 0.479 103 R N -0.099 120.431 120.500 0.050 0.000 2.854 103 R HA 0.538 4.880 4.340 0.003 0.000 0.271 103 R C -0.940 175.463 176.300 0.171 0.000 0.994 103 R CA -1.113 55.053 56.100 0.111 0.000 0.945 103 R CB 1.811 32.170 30.300 0.098 0.000 1.194 103 R HN 0.522 nan 8.270 nan 0.000 0.476 104 R N 0.208 120.877 120.500 0.281 0.000 2.502 104 R HA 0.099 4.441 4.340 0.003 0.000 0.292 104 R C 0.693 177.072 176.300 0.131 0.000 0.998 104 R CA 2.023 58.267 56.100 0.241 0.000 1.056 104 R CB 0.151 30.566 30.300 0.192 0.000 0.939 104 R HN 0.929 nan 8.270 nan 0.000 0.411 105 G N 2.361 111.228 108.800 0.112 0.000 2.194 105 G HA2 -0.289 3.673 3.960 0.003 0.000 0.236 105 G HA3 -0.289 3.673 3.960 0.003 0.000 0.236 105 G C 0.014 174.956 174.900 0.069 0.000 0.987 105 G CA 0.116 45.261 45.100 0.076 0.000 0.635 105 G HN 0.616 nan 8.290 nan 0.000 0.520 106 E N 0.050 120.300 120.200 0.082 0.000 2.354 106 E HA 0.565 4.917 4.350 0.003 0.000 0.269 106 E C -0.616 176.029 176.600 0.076 0.000 1.036 106 E CA -0.740 55.700 56.400 0.068 0.000 0.876 106 E CB 0.708 30.451 29.700 0.071 0.000 1.009 106 E HN 0.389 nan 8.360 nan 0.000 0.416 107 L N 3.902 125.155 121.223 0.050 0.000 2.376 107 L HA 0.691 5.033 4.340 0.003 0.000 0.275 107 L C -1.516 175.358 176.870 0.007 0.000 0.987 107 L CA -0.227 54.645 54.840 0.053 0.000 0.828 107 L CB 1.429 43.510 42.059 0.038 0.000 1.249 107 L HN 0.591 nan 8.230 nan 0.000 0.409 108 A N 5.151 127.979 122.820 0.014 0.000 2.498 108 A HA 0.894 5.216 4.320 0.003 0.000 0.298 108 A C -0.939 176.534 177.584 -0.185 0.000 1.075 108 A CA -0.806 51.127 52.037 -0.174 0.000 0.714 108 A CB 1.539 20.327 19.000 -0.353 0.000 1.299 108 A HN 0.687 nan 8.150 nan 0.000 0.407 109 R N 0.008 120.295 120.500 -0.355 0.000 2.664 109 R HA 0.731 5.073 4.340 0.003 0.000 0.286 109 R C -1.732 174.273 176.300 -0.493 0.000 0.967 109 R CA -0.238 55.720 56.100 -0.236 0.000 0.933 109 R CB 1.496 31.691 30.300 -0.175 0.000 1.146 109 R HN 0.603 nan 8.270 nan 0.000 0.468 110 F N 1.300 121.135 119.950 -0.191 0.000 2.599 110 F HA 0.488 5.017 4.527 0.004 0.000 0.311 110 F C -0.390 175.100 175.800 -0.516 0.000 1.076 110 F CA -0.863 56.929 58.000 -0.346 0.000 0.937 110 F CB 1.706 40.420 39.000 -0.476 0.000 1.282 110 F HN 0.067 nan 8.300 nan 0.000 0.460 111 L N 2.798 123.863 121.223 -0.263 0.000 2.356 111 L HA 0.521 4.864 4.340 0.003 0.000 0.277 111 L C -1.465 175.310 176.870 -0.158 0.000 0.996 111 L CA -0.660 54.014 54.840 -0.276 0.000 0.822 111 L CB 1.467 43.423 42.059 -0.171 0.000 1.256 111 L HN 0.397 nan 8.230 nan 0.000 0.413 112 F N 2.736 122.763 119.950 0.128 0.000 2.402 112 F HA 0.459 4.989 4.527 0.005 0.000 0.355 112 F C 0.484 176.367 175.800 0.137 0.000 1.123 112 F CA -1.361 56.688 58.000 0.081 0.000 1.021 112 F CB 0.873 39.913 39.000 0.066 0.000 1.160 112 F HN 0.236 nan 8.300 nan 0.000 0.451 113 K N 3.889 124.468 120.400 0.299 0.000 2.230 113 K HA 0.165 4.487 4.320 0.003 0.000 0.253 113 K C -1.579 175.179 176.600 0.263 0.000 1.008 113 K CA -2.020 54.422 56.287 0.257 0.000 0.910 113 K CB 0.162 32.794 32.500 0.220 0.000 0.994 113 K HN 0.166 nan 8.250 nan 0.000 0.495 114 P HA -0.134 nan 4.420 nan 0.000 0.216 114 P C 0.479 177.850 177.300 0.117 0.000 1.150 114 P CA 1.303 64.502 63.100 0.165 0.000 0.843 114 P CB 0.225 32.006 31.700 0.135 0.000 0.787 115 N N -1.887 116.870 118.700 0.095 0.000 2.364 115 N HA -0.147 4.595 4.740 0.003 0.000 0.183 115 N C 0.935 176.385 175.510 -0.099 0.000 1.022 115 N CA 1.139 54.175 53.050 -0.023 0.000 0.883 115 N CB -0.619 37.800 38.487 -0.113 0.000 0.965 115 N HN 0.365 nan 8.380 nan 0.000 0.438 116 Y N -1.062 119.258 120.300 0.034 0.000 2.531 116 Y HA 0.504 5.055 4.550 0.002 0.000 0.249 116 Y C 1.172 176.967 175.900 -0.175 0.000 1.168 116 Y CA -0.230 57.814 58.100 -0.093 0.000 1.226 116 Y CB 0.582 38.837 38.460 -0.341 0.000 1.177 116 Y HN 0.002 nan 8.280 nan 0.000 0.527 117 A N -1.202 121.609 122.820 -0.015 0.000 2.522 117 A HA 0.319 4.641 4.320 0.003 0.000 0.204 117 A C 0.027 177.343 177.584 -0.447 0.000 1.826 117 A CA -0.010 51.854 52.037 -0.288 0.000 1.652 117 A CB -0.209 18.785 19.000 -0.009 0.000 1.452 117 A HN 0.147 nan 8.150 nan 0.000 0.477 118 Y N 0.563 120.938 120.300 0.126 0.000 2.481 118 Y HA 0.449 5.002 4.550 0.005 0.000 0.247 118 Y C 1.601 177.536 175.900 0.057 0.000 1.151 118 Y CA 0.084 58.230 58.100 0.077 0.000 1.238 118 Y CB 0.052 38.547 38.460 0.058 0.000 1.179 118 Y HN 1.007 nan 8.280 nan 0.000 0.524 119 G N 0.864 109.754 108.800 0.150 0.000 2.562 119 G HA2 -0.389 3.573 3.960 0.003 0.000 0.250 119 G HA3 -0.389 3.573 3.960 0.003 0.000 0.250 119 G C 1.171 176.128 174.900 0.095 0.000 1.269 119 G CA 0.547 45.706 45.100 0.100 0.000 0.919 119 G HN 0.367 nan 8.290 nan 0.000 0.574 120 T N -1.386 113.206 114.554 0.064 0.000 2.867 120 T HA 0.051 4.403 4.350 0.003 0.000 0.268 120 T C 2.504 177.233 174.700 0.048 0.000 1.057 120 T CA 2.058 64.188 62.100 0.050 0.000 1.136 120 T CB -0.072 68.815 68.868 0.032 0.000 0.874 120 T HN 0.795 nan 8.240 nan 0.000 0.466 121 L N 1.273 122.528 121.223 0.053 0.000 2.131 121 L HA 0.342 4.684 4.340 0.003 0.000 0.206 121 L C 1.662 178.559 176.870 0.045 0.000 1.087 121 L CA 1.472 56.337 54.840 0.043 0.000 0.767 121 L CB -1.060 41.024 42.059 0.042 0.000 0.917 121 L HN 0.714 nan 8.230 nan 0.000 0.441 122 G N -1.543 107.305 108.800 0.081 0.000 2.601 122 G HA2 -0.325 3.637 3.960 0.003 0.000 0.261 122 G HA3 -0.325 3.637 3.960 0.003 0.000 0.261 122 G C -0.252 174.649 174.900 0.002 0.000 1.289 122 G CA -0.209 44.928 45.100 0.061 0.000 0.920 122 G HN 0.417 nan 8.290 nan 0.000 0.571 123 C N 2.018 121.259 119.300 -0.099 0.000 3.164 123 C HA 0.542 5.004 4.460 0.003 0.000 0.250 123 C C -1.863 173.074 174.990 -0.089 0.000 1.151 123 C CA -0.727 58.227 59.018 -0.107 0.000 1.449 123 C CB 0.604 28.218 27.740 -0.210 0.000 1.825 123 C HN 0.762 nan 8.230 nan 0.000 0.478 124 P HA 0.206 nan 4.420 nan 0.000 0.269 124 P C -1.804 175.477 177.300 -0.032 0.000 1.209 124 P CA -0.317 62.760 63.100 -0.039 0.000 0.776 124 P CB 0.589 32.275 31.700 -0.024 0.000 0.876 125 P HA 0.158 nan 4.420 nan 0.000 0.255 125 P C 1.473 178.754 177.300 -0.031 0.000 1.248 125 P CA 0.085 63.168 63.100 -0.028 0.000 0.807 125 P CB 0.306 31.996 31.700 -0.017 0.000 1.150 126 L N -0.192 121.005 121.223 -0.044 0.000 2.005 126 L HA 0.053 4.395 4.340 0.003 0.000 0.207 126 L C 0.576 177.393 176.870 -0.088 0.000 1.072 126 L CA 1.331 56.141 54.840 -0.050 0.000 0.744 126 L CB 0.053 42.065 42.059 -0.078 0.000 0.895 126 L HN -0.148 nan 8.230 nan 0.000 0.433 127 I N 0.732 121.201 120.570 -0.167 0.000 2.382 127 I HA 0.324 4.496 4.170 0.003 0.000 0.285 127 I C -2.318 173.747 176.117 -0.087 0.000 1.007 127 I CA -2.294 58.890 61.300 -0.192 0.000 1.142 127 I CB 0.707 38.456 38.000 -0.419 0.000 1.289 127 I HN -0.101 nan 8.210 nan 0.000 0.453 128 P HA 0.240 nan 4.420 nan 0.000 0.272 128 P C -2.504 174.802 177.300 0.010 0.000 1.240 128 P CA -1.148 61.936 63.100 -0.027 0.000 0.791 128 P CB -0.296 31.375 31.700 -0.048 0.000 0.978 129 P HA -0.012 nan 4.420 nan 0.000 0.266 129 P C -0.431 176.902 177.300 0.054 0.000 1.193 129 P CA 0.550 63.671 63.100 0.036 0.000 0.770 129 P CB -0.354 31.360 31.700 0.022 0.000 0.836 130 N N -1.815 116.932 118.700 0.080 0.000 2.758 130 N HA -0.135 4.607 4.740 0.003 0.000 0.248 130 N C -0.872 174.706 175.510 0.113 0.000 1.076 130 N CA 0.650 53.755 53.050 0.091 0.000 0.696 130 N CB -1.881 36.645 38.487 0.065 0.000 0.979 130 N HN 0.367 nan 8.380 nan 0.000 0.550 131 T N 0.507 115.148 114.554 0.146 0.000 2.806 131 T HA 0.303 4.655 4.350 0.003 0.000 0.290 131 T C 0.560 175.409 174.700 0.248 0.000 0.966 131 T CA -0.265 61.941 62.100 0.176 0.000 1.060 131 T CB 1.198 70.162 68.868 0.159 0.000 0.927 131 T HN 0.001 nan 8.240 nan 0.000 0.485 132 T N 3.716 118.430 114.554 0.267 0.000 2.794 132 T HA 0.449 4.801 4.350 0.003 0.000 0.296 132 T C 0.520 175.494 174.700 0.456 0.000 0.949 132 T CA -0.651 61.651 62.100 0.337 0.000 1.101 132 T CB 0.368 69.436 68.868 0.332 0.000 0.905 132 T HN 0.542 nan 8.240 nan 0.000 0.516 133 V N 2.690 122.879 119.914 0.458 0.000 2.732 133 V HA 0.765 4.888 4.120 0.003 0.000 0.310 133 V C -0.401 175.875 176.094 0.303 0.000 1.053 133 V CA -1.237 61.385 62.300 0.537 0.000 0.957 133 V CB 1.643 33.920 31.823 0.757 0.000 1.018 133 V HN 0.809 nan 8.190 nan 0.000 0.452 134 L N 3.177 124.529 121.223 0.214 0.000 2.322 134 L HA 0.722 5.064 4.340 0.003 0.000 0.281 134 L C -1.493 175.417 176.870 0.068 0.000 1.014 134 L CA -0.353 54.453 54.840 -0.057 0.000 0.815 134 L CB 1.428 43.288 42.059 -0.332 0.000 1.247 134 L HN 0.721 nan 8.230 nan 0.000 0.421 135 F N 2.924 122.830 119.950 -0.074 0.000 2.507 135 F HA 0.408 4.939 4.527 0.006 0.000 0.325 135 F C -0.017 175.884 175.800 0.170 0.000 1.116 135 F CA -0.531 57.531 58.000 0.103 0.000 0.930 135 F CB 1.980 41.045 39.000 0.110 0.000 1.146 135 F HN 0.427 nan 8.300 nan 0.000 0.447 136 E N 4.447 124.855 120.200 0.347 0.000 2.156 136 E HA 0.625 4.978 4.350 0.003 0.000 0.279 136 E C -1.329 175.492 176.600 0.369 0.000 0.965 136 E CA -0.339 56.234 56.400 0.287 0.000 0.789 136 E CB 0.952 30.765 29.700 0.187 0.000 1.098 136 E HN 0.570 nan 8.360 nan 0.000 0.397 137 I N 3.684 124.477 120.570 0.373 0.000 2.533 137 I HA 0.260 4.432 4.170 0.003 0.000 0.290 137 I C -0.549 175.718 176.117 0.249 0.000 1.056 137 I CA -0.674 60.836 61.300 0.349 0.000 1.057 137 I CB 2.069 40.286 38.000 0.361 0.000 1.240 137 I HN 0.548 nan 8.210 nan 0.000 0.423 138 E N 6.870 127.187 120.200 0.194 0.000 2.145 138 E HA 0.362 4.714 4.350 0.003 0.000 0.270 138 E C -1.411 175.273 176.600 0.140 0.000 0.906 138 E CA -0.655 55.830 56.400 0.142 0.000 0.761 138 E CB 1.798 31.560 29.700 0.103 0.000 1.116 138 E HN 0.539 nan 8.360 nan 0.000 0.408 139 L N 7.560 128.864 121.223 0.134 0.000 2.288 139 L HA 0.204 4.546 4.340 0.003 0.000 0.283 139 L C 0.537 177.490 176.870 0.138 0.000 1.072 139 L CA -0.086 54.838 54.840 0.139 0.000 0.862 139 L CB 0.419 42.560 42.059 0.136 0.000 1.245 139 L HN 0.864 nan 8.230 nan 0.000 0.432 140 L N 3.000 124.297 121.223 0.123 0.000 2.109 140 L HA 0.095 4.437 4.340 0.003 0.000 0.207 140 L C 0.431 177.364 176.870 0.105 0.000 1.086 140 L CA 0.943 55.841 54.840 0.097 0.000 0.760 140 L CB -0.107 41.996 42.059 0.074 0.000 0.910 140 L HN 0.594 nan 8.230 nan 0.000 0.437 141 D N -1.918 118.567 120.400 0.143 0.000 2.694 141 D HA 0.361 5.003 4.640 0.003 0.000 0.260 141 D C -1.680 174.776 176.300 0.260 0.000 1.250 141 D CA -0.486 53.589 54.000 0.126 0.000 0.763 141 D CB 1.929 42.752 40.800 0.037 0.000 1.311 141 D HN -0.130 nan 8.370 nan 0.000 0.420 142 F N 0.242 120.206 119.950 0.024 0.000 2.608 142 F HA 0.791 5.318 4.527 0.000 0.000 0.309 142 F C -1.915 173.895 175.800 0.017 0.000 1.103 142 F CA -0.838 57.175 58.000 0.021 0.000 0.954 142 F CB 0.612 39.624 39.000 0.021 0.000 1.267 142 F HN 0.166 nan 8.300 nan 0.000 0.444 143 L N 0.000 121.286 121.223 0.105 0.000 2.949 143 L HA 0.000 4.342 4.340 0.003 0.000 0.249 143 L CA 0.000 54.849 54.840 0.016 0.000 0.813 143 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502