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 1b2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITASEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 2 Q N 1.043 120.822 119.800 -0.034 0.000 2.392 2 Q HA 0.390 4.731 4.340 0.002 0.000 0.262 2 Q C -0.177 175.784 176.000 -0.065 0.000 1.003 2 Q CA -0.179 55.598 55.803 -0.043 0.000 0.888 2 Q CB 0.653 29.375 28.738 -0.027 0.000 1.260 2 Q HN 0.719 nan 8.270 nan 0.000 0.435 3 V N 5.759 125.623 119.914 -0.083 0.000 2.584 3 V HA -0.080 4.041 4.120 0.002 0.000 0.303 3 V C 0.361 176.397 176.094 -0.096 0.000 1.035 3 V CA 0.918 63.147 62.300 -0.118 0.000 1.172 3 V CB -0.174 31.573 31.823 -0.127 0.000 0.896 3 V HN 0.569 nan 8.190 nan 0.000 0.486 4 I N 6.198 126.699 120.570 -0.115 0.000 2.354 4 I HA 0.397 4.568 4.170 0.002 0.000 0.286 4 I C 0.344 176.434 176.117 -0.045 0.000 1.007 4 I CA -0.215 61.047 61.300 -0.062 0.000 1.167 4 I CB 1.097 39.063 38.000 -0.057 0.000 1.320 4 I HN 0.799 nan 8.210 nan 0.000 0.458 5 N N 3.436 122.118 118.700 -0.031 0.000 2.390 5 N HA 0.031 4.772 4.740 0.002 0.000 0.259 5 N C -0.293 175.188 175.510 -0.048 0.000 1.395 5 N CA -0.398 52.644 53.050 -0.012 0.000 0.852 5 N CB 0.296 38.724 38.487 -0.098 0.000 1.371 5 N HN 0.511 nan 8.380 nan 0.000 0.491 6 T N -3.195 111.336 114.554 -0.039 0.000 2.944 6 T HA 0.487 4.838 4.350 0.002 0.000 0.284 6 T C 0.964 175.632 174.700 -0.053 0.000 1.010 6 T CA -0.590 61.462 62.100 -0.080 0.000 1.025 6 T CB 0.723 69.594 68.868 0.005 0.000 1.079 6 T HN -0.146 nan 8.240 nan 0.000 0.516 7 F N 0.725 120.719 119.950 0.072 0.000 2.046 7 F HA -0.084 4.445 4.527 0.003 0.000 0.297 7 F C 2.498 178.339 175.800 0.069 0.000 1.123 7 F CA 1.687 59.730 58.000 0.072 0.000 1.199 7 F CB -0.591 38.443 39.000 0.057 0.000 0.972 7 F HN 0.636 nan 8.300 nan 0.000 0.474 8 D N -0.332 120.219 120.400 0.253 0.000 2.097 8 D HA -0.123 4.518 4.640 0.002 0.000 0.195 8 D C 2.489 178.867 176.300 0.131 0.000 0.989 8 D CA 1.582 55.678 54.000 0.160 0.000 0.827 8 D CB -0.740 40.131 40.800 0.118 0.000 0.966 8 D HN 0.356 nan 8.370 nan 0.000 0.456 9 G N 0.709 109.578 108.800 0.115 0.000 2.402 9 G HA2 -0.178 3.783 3.960 0.002 0.000 0.216 9 G HA3 -0.178 3.783 3.960 0.002 0.000 0.216 9 G C 1.884 176.877 174.900 0.156 0.000 1.162 9 G CA 0.625 45.799 45.100 0.123 0.000 0.777 9 G HN 0.215 nan 8.290 nan 0.000 0.539 10 V N 1.477 121.470 119.914 0.131 0.000 2.427 10 V HA -0.081 4.040 4.120 0.002 0.000 0.248 10 V C 3.277 179.449 176.094 0.130 0.000 1.051 10 V CA 1.816 64.189 62.300 0.123 0.000 1.048 10 V CB -0.778 31.097 31.823 0.086 0.000 0.666 10 V HN 0.471 nan 8.190 nan 0.000 0.456 11 A N 0.210 123.117 122.820 0.146 0.000 1.858 11 A HA -0.258 4.063 4.320 0.002 0.000 0.216 11 A C 2.039 179.679 177.584 0.094 0.000 1.190 11 A CA 2.075 54.193 52.037 0.135 0.000 0.617 11 A CB -0.695 18.394 19.000 0.148 0.000 0.827 11 A HN 0.520 nan 8.150 nan 0.000 0.443 12 D N -1.747 118.704 120.400 0.085 0.000 2.117 12 D HA -0.161 4.480 4.640 0.002 0.000 0.197 12 D C 1.700 177.997 176.300 -0.004 0.000 0.987 12 D CA 1.517 55.529 54.000 0.020 0.000 0.829 12 D CB -0.430 40.388 40.800 0.030 0.000 0.961 12 D HN 0.581 nan 8.370 nan 0.000 0.460 13 Y N 1.451 121.748 120.300 -0.005 0.000 2.114 13 Y HA -0.164 4.387 4.550 0.002 0.000 0.284 13 Y C 2.379 178.251 175.900 -0.046 0.000 1.143 13 Y CA 1.217 59.356 58.100 0.065 0.000 1.135 13 Y CB -0.473 38.078 38.460 0.150 0.000 0.980 13 Y HN -0.108 nan 8.280 nan 0.000 0.499 14 L N 0.073 121.385 121.223 0.149 0.000 1.990 14 L HA -0.348 3.993 4.340 0.002 0.000 0.213 14 L C 2.691 179.427 176.870 -0.225 0.000 1.072 14 L CA 2.183 56.993 54.840 -0.050 0.000 0.755 14 L CB -0.797 41.247 42.059 -0.024 0.000 0.889 14 L HN 0.344 nan 8.230 nan 0.000 0.432 15 Q N -0.684 119.034 119.800 -0.135 0.000 2.124 15 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 15 Q C 1.924 177.676 176.000 -0.414 0.000 0.977 15 Q CA 2.175 57.877 55.803 -0.167 0.000 0.850 15 Q CB 0.053 28.748 28.738 -0.071 0.000 0.901 15 Q HN 0.486 nan 8.270 nan 0.000 0.429 16 T N -0.549 113.659 114.554 -0.576 0.000 2.852 16 T HA -0.042 4.309 4.350 0.002 0.000 0.256 16 T C 0.781 174.817 174.700 -1.107 0.000 1.038 16 T CA 1.075 62.627 62.100 -0.913 0.000 1.141 16 T CB -0.156 67.969 68.868 -1.238 0.000 0.869 16 T HN 0.367 nan 8.240 nan 0.000 0.439 17 Y N -0.222 119.753 120.300 -0.542 0.000 2.458 17 Y HA 0.343 4.895 4.550 0.002 0.000 0.254 17 Y C 0.699 176.354 175.900 -0.409 0.000 1.120 17 Y CA -0.860 56.945 58.100 -0.492 0.000 1.282 17 Y CB -0.580 37.557 38.460 -0.538 0.000 1.109 17 Y HN 0.401 nan 8.280 nan 0.000 0.526 18 H N 0.603 119.324 119.070 -0.581 0.000 2.826 18 H HA -0.183 4.374 4.556 0.002 0.000 0.306 18 H C -0.282 174.851 175.328 -0.325 0.000 1.235 18 H CA 0.630 56.057 56.048 -1.035 0.000 1.150 18 H CB -1.320 27.975 29.762 -0.778 0.000 1.409 18 H HN 0.459 nan 8.280 nan 0.000 0.420 19 K N -0.881 119.537 120.400 0.029 0.000 2.625 19 K HA 0.530 4.851 4.320 0.002 0.000 0.284 19 K C -1.176 175.553 176.600 0.214 0.000 0.984 19 K CA -1.072 55.336 56.287 0.202 0.000 0.865 19 K CB 1.550 34.180 32.500 0.217 0.000 1.468 19 K HN -0.007 nan 8.250 nan 0.000 0.407 20 L N 1.283 122.577 121.223 0.118 0.000 2.453 20 L HA 0.395 4.736 4.340 0.002 0.000 0.261 20 L C -2.028 174.826 176.870 -0.027 0.000 1.179 20 L CA -1.948 52.889 54.840 -0.005 0.000 0.813 20 L CB 0.571 42.574 42.059 -0.095 0.000 1.110 20 L HN 0.536 nan 8.230 nan 0.000 0.466 21 P HA -0.032 nan 4.420 nan 0.000 0.269 21 P C -0.403 176.818 177.300 -0.132 0.000 1.217 21 P CA -0.084 62.636 63.100 -0.635 0.000 0.783 21 P CB 0.400 31.802 31.700 -0.496 0.000 0.898 22 D N 0.712 121.034 120.400 -0.130 0.000 2.378 22 D HA -0.092 4.549 4.640 0.002 0.000 0.227 22 D C 0.903 177.157 176.300 -0.076 0.000 1.012 22 D CA 0.650 54.624 54.000 -0.044 0.000 0.905 22 D CB -0.431 40.350 40.800 -0.031 0.000 0.895 22 D HN 0.497 nan 8.370 nan 0.000 0.532 23 N N 0.206 118.808 118.700 -0.163 0.000 2.434 23 N HA -0.133 4.608 4.740 0.002 0.000 0.196 23 N C -0.341 174.939 175.510 -0.384 0.000 1.183 23 N CA -0.051 52.843 53.050 -0.260 0.000 0.849 23 N CB -0.160 38.139 38.487 -0.313 0.000 0.992 23 N HN 0.139 nan 8.380 nan 0.000 0.460 24 Y N 1.548 121.803 120.300 -0.075 0.000 2.341 24 Y HA 0.499 5.050 4.550 0.002 0.000 0.337 24 Y C 0.620 176.496 175.900 -0.040 0.000 1.014 24 Y CA -1.112 56.954 58.100 -0.056 0.000 1.111 24 Y CB 1.353 39.795 38.460 -0.030 0.000 1.194 24 Y HN -0.015 nan 8.280 nan 0.000 0.462 25 I N -0.139 120.486 120.570 0.091 0.000 2.608 25 I HA 0.655 4.826 4.170 0.002 0.000 0.295 25 I C 0.043 176.188 176.117 0.048 0.000 1.049 25 I CA -1.074 60.254 61.300 0.046 0.000 1.063 25 I CB 2.066 40.055 38.000 -0.018 0.000 1.248 25 I HN 0.567 nan 8.210 nan 0.000 0.424 26 T N 1.758 116.352 114.554 0.067 0.000 2.748 26 T HA 0.379 4.730 4.350 0.002 0.000 0.304 26 T C 1.260 175.999 174.700 0.066 0.000 1.041 26 T CA 0.082 62.227 62.100 0.077 0.000 1.033 26 T CB 1.388 70.309 68.868 0.089 0.000 0.995 26 T HN 0.854 nan 8.240 nan 0.000 0.536 27 A N 0.773 123.659 122.820 0.110 0.000 1.969 27 A HA 0.003 4.324 4.320 0.002 0.000 0.218 27 A C 2.704 180.420 177.584 0.220 0.000 1.169 27 A CA 1.910 54.072 52.037 0.209 0.000 0.635 27 A CB -1.394 17.794 19.000 0.313 0.000 0.810 27 A HN 1.082 nan 8.150 nan 0.000 0.445 28 S N -0.261 115.527 115.700 0.147 0.000 2.368 28 S HA -0.192 4.279 4.470 0.002 0.000 0.224 28 S C 1.757 176.424 174.600 0.112 0.000 1.029 28 S CA 1.561 59.835 58.200 0.123 0.000 0.988 28 S CB -0.386 62.867 63.200 0.089 0.000 0.838 28 S HN 0.619 nan 8.310 nan 0.000 0.462 29 E N 1.243 121.497 120.200 0.091 0.000 2.051 29 E HA -0.051 4.300 4.350 0.002 0.000 0.192 29 E C 2.497 179.146 176.600 0.082 0.000 0.991 29 E CA 1.189 57.633 56.400 0.072 0.000 0.799 29 E CB -0.505 29.227 29.700 0.053 0.000 0.748 29 E HN 0.692 nan 8.360 nan 0.000 0.449 30 A N 0.981 123.851 122.820 0.084 0.000 1.873 30 A HA -0.345 3.976 4.320 0.002 0.000 0.218 30 A C 2.092 179.820 177.584 0.239 0.000 1.193 30 A CA 1.983 54.081 52.037 0.102 0.000 0.629 30 A CB -0.731 18.252 19.000 -0.030 0.000 0.826 30 A HN 0.217 nan 8.150 nan 0.000 0.447 31 Q N -0.972 119.002 119.800 0.290 0.000 2.152 31 Q HA -0.150 4.191 4.340 0.002 0.000 0.206 31 Q C 2.331 178.413 176.000 0.137 0.000 0.985 31 Q CA 1.640 57.578 55.803 0.225 0.000 0.863 31 Q CB -0.408 28.431 28.738 0.168 0.000 0.904 31 Q HN 0.720 nan 8.270 nan 0.000 0.422 32 A N 0.225 123.110 122.820 0.109 0.000 2.019 32 A HA -0.127 4.194 4.320 0.002 0.000 0.219 32 A C 1.769 179.396 177.584 0.071 0.000 1.164 32 A CA 1.026 53.108 52.037 0.076 0.000 0.644 32 A CB -0.406 18.631 19.000 0.062 0.000 0.805 32 A HN 0.343 nan 8.150 nan 0.000 0.449 33 L N -1.392 119.882 121.223 0.085 0.000 2.599 33 L HA 0.253 4.594 4.340 0.002 0.000 0.230 33 L C 1.480 178.406 176.870 0.092 0.000 1.141 33 L CA 0.530 55.414 54.840 0.074 0.000 0.877 33 L CB -0.160 41.934 42.059 0.058 0.000 1.009 33 L HN 0.533 nan 8.230 nan 0.000 0.447 34 G N -1.309 107.561 108.800 0.115 0.000 2.131 34 G HA2 -0.279 3.682 3.960 0.002 0.000 0.201 34 G HA3 -0.279 3.682 3.960 0.002 0.000 0.201 34 G C -0.240 174.764 174.900 0.173 0.000 1.000 34 G CA -0.496 44.669 45.100 0.109 0.000 0.680 34 G HN 0.268 nan 8.290 nan 0.000 0.514 35 W N 1.044 122.349 121.300 0.009 0.000 2.251 35 W HA 0.523 5.184 4.660 0.002 0.000 0.327 35 W C -0.183 176.345 176.519 0.014 0.000 1.361 35 W CA -0.499 56.850 57.345 0.006 0.000 1.234 35 W CB 0.945 30.408 29.460 0.005 0.000 1.212 35 W HN 0.331 nan 8.180 nan 0.000 0.557 36 V N 9.055 128.763 119.914 -0.342 0.000 2.357 36 V HA 0.291 4.413 4.120 0.002 0.000 0.281 36 V C 1.040 176.713 176.094 -0.702 0.000 1.015 36 V CA -0.185 61.842 62.300 -0.456 0.000 0.827 36 V CB 0.303 32.019 31.823 -0.177 0.000 1.018 36 V HN 0.867 nan 8.190 nan 0.000 0.432 37 A N 4.020 126.173 122.820 -1.111 0.000 1.903 37 A HA -0.187 4.134 4.320 0.002 0.000 0.219 37 A C 2.256 179.742 177.584 -0.163 0.000 1.191 37 A CA 2.639 54.150 52.037 -0.876 0.000 0.638 37 A CB -0.458 18.097 19.000 -0.742 0.000 0.823 37 A HN 1.044 nan 8.150 nan 0.000 0.451 38 S N -0.787 114.858 115.700 -0.092 0.000 2.515 38 S HA -0.018 4.453 4.470 0.002 0.000 0.231 38 S C 1.539 176.281 174.600 0.236 0.000 0.987 38 S CA 1.164 59.428 58.200 0.106 0.000 0.936 38 S CB -0.131 63.085 63.200 0.027 0.000 0.766 38 S HN 0.626 nan 8.310 nan 0.000 0.528 39 K N 0.804 121.256 120.400 0.087 0.000 2.314 39 K HA 0.182 4.503 4.320 0.002 0.000 0.198 39 K C 1.173 177.722 176.600 -0.086 0.000 1.045 39 K CA 0.421 56.752 56.287 0.073 0.000 0.988 39 K CB -0.313 32.191 32.500 0.007 0.000 0.783 39 K HN 0.512 nan 8.250 nan 0.000 0.484 40 G N 3.633 112.356 108.800 -0.128 0.000 2.295 40 G HA2 -0.237 3.724 3.960 0.002 0.000 0.287 40 G HA3 -0.237 3.724 3.960 0.002 0.000 0.287 40 G C 0.049 174.849 174.900 -0.167 0.000 1.055 40 G CA 0.634 45.460 45.100 -0.456 0.000 0.922 40 G HN 0.491 nan 8.290 nan 0.000 0.503 41 N N -0.418 118.335 118.700 0.088 0.000 2.279 41 N HA 0.214 4.955 4.740 0.002 0.000 0.226 41 N C 1.638 177.266 175.510 0.196 0.000 1.126 41 N CA 0.094 53.209 53.050 0.108 0.000 0.846 41 N CB 0.238 38.780 38.487 0.092 0.000 1.050 41 N HN 0.396 nan 8.380 nan 0.000 0.502 42 L N 1.107 122.467 121.223 0.228 0.000 2.012 42 L HA 0.038 4.379 4.340 0.002 0.000 0.210 42 L C 2.217 179.101 176.870 0.023 0.000 1.073 42 L CA 1.942 56.792 54.840 0.015 0.000 0.748 42 L CB -1.037 40.841 42.059 -0.302 0.000 0.891 42 L HN 0.291 nan 8.230 nan 0.000 0.431 43 A N -1.284 121.573 122.820 0.061 0.000 2.067 43 A HA -0.168 4.153 4.320 0.002 0.000 0.219 43 A C 1.914 179.498 177.584 -0.001 0.000 1.158 43 A CA 1.617 53.663 52.037 0.014 0.000 0.661 43 A CB -0.649 18.334 19.000 -0.028 0.000 0.801 43 A HN 0.579 nan 8.150 nan 0.000 0.452 44 D N -0.257 120.152 120.400 0.014 0.000 2.137 44 D HA -0.094 4.547 4.640 0.002 0.000 0.202 44 D C 2.158 178.470 176.300 0.019 0.000 0.970 44 D CA 1.928 55.935 54.000 0.013 0.000 0.837 44 D CB -0.268 40.545 40.800 0.022 0.000 0.981 44 D HN 0.481 nan 8.370 nan 0.000 0.475 45 V N -1.683 118.255 119.914 0.039 0.000 3.235 45 V HA 0.440 4.561 4.120 0.002 0.000 0.259 45 V C 0.820 176.924 176.094 0.017 0.000 1.133 45 V CA 0.795 63.119 62.300 0.041 0.000 1.128 45 V CB -0.042 31.829 31.823 0.081 0.000 0.757 45 V HN 0.088 nan 8.190 nan 0.000 0.469 46 A N 0.857 123.675 122.820 -0.004 0.000 3.156 46 A HA 0.720 5.041 4.320 0.002 0.000 0.311 46 A C -2.988 174.573 177.584 -0.039 0.000 1.129 46 A CA -1.141 50.879 52.037 -0.028 0.000 0.809 46 A CB 0.223 19.191 19.000 -0.053 0.000 1.257 46 A HN 0.346 nan 8.150 nan 0.000 0.491 47 P HA 0.267 nan 4.420 nan 0.000 0.262 47 P C 1.237 178.503 177.300 -0.056 0.000 1.182 47 P CA 2.181 65.257 63.100 -0.040 0.000 0.761 47 P CB 0.746 32.426 31.700 -0.034 0.000 0.795 48 G N 1.331 110.092 108.800 -0.066 0.000 2.155 48 G HA2 -0.233 3.728 3.960 0.002 0.000 0.257 48 G HA3 -0.233 3.728 3.960 0.002 0.000 0.257 48 G C 0.123 174.953 174.900 -0.117 0.000 0.983 48 G CA 0.010 45.057 45.100 -0.090 0.000 0.676 48 G HN 0.493 nan 8.290 nan 0.000 0.528 49 K N 0.262 120.602 120.400 -0.100 0.000 2.098 49 K HA 0.744 5.065 4.320 0.002 0.000 0.258 49 K C -0.130 176.376 176.600 -0.156 0.000 0.973 49 K CA -0.420 55.773 56.287 -0.157 0.000 0.898 49 K CB 1.808 34.226 32.500 -0.137 0.000 1.057 49 K HN 0.102 nan 8.250 nan 0.000 0.447 50 S N 1.011 116.537 115.700 -0.291 0.000 2.568 50 S HA 0.486 4.957 4.470 0.002 0.000 0.293 50 S C -0.144 174.342 174.600 -0.190 0.000 1.089 50 S CA -0.814 57.223 58.200 -0.272 0.000 0.945 50 S CB 1.087 64.088 63.200 -0.331 0.000 1.077 50 S HN 0.319 nan 8.310 nan 0.000 0.485 51 I N 2.711 123.122 120.570 -0.266 0.000 2.533 51 I HA 0.446 4.617 4.170 0.002 0.000 0.284 51 I C 0.930 177.138 176.117 0.152 0.000 1.109 51 I CA 0.595 61.810 61.300 -0.142 0.000 1.412 51 I CB -0.191 37.647 38.000 -0.270 0.000 1.396 51 I HN 0.771 nan 8.210 nan 0.000 0.543 52 G N 2.677 111.601 108.800 0.207 0.000 2.601 52 G HA2 0.519 4.480 3.960 0.002 0.000 0.291 52 G HA3 0.519 4.480 3.960 0.002 0.000 0.291 52 G C 0.115 175.089 174.900 0.122 0.000 1.456 52 G CA 0.112 45.298 45.100 0.144 0.000 0.804 52 G HN 0.906 nan 8.290 nan 0.000 0.499 53 G N -0.461 108.425 108.800 0.143 0.000 2.217 53 G HA2 -0.225 3.736 3.960 0.002 0.000 0.246 53 G HA3 -0.225 3.736 3.960 0.002 0.000 0.246 53 G C 0.098 175.076 174.900 0.130 0.000 0.990 53 G CA 0.538 45.752 45.100 0.189 0.000 0.627 53 G HN 0.816 nan 8.290 nan 0.000 0.522 54 D N 0.991 121.458 120.400 0.112 0.000 2.368 54 D HA 0.333 4.974 4.640 0.002 0.000 0.240 54 D C 1.350 177.695 176.300 0.076 0.000 1.169 54 D CA -0.210 53.848 54.000 0.096 0.000 0.906 54 D CB 0.591 41.461 40.800 0.118 0.000 1.187 54 D HN 0.115 nan 8.370 nan 0.000 0.435 55 I N 1.389 121.996 120.570 0.061 0.000 2.710 55 I HA -0.062 4.109 4.170 0.002 0.000 0.286 55 I C 0.276 176.463 176.117 0.118 0.000 1.181 55 I CA 0.178 61.510 61.300 0.052 0.000 1.430 55 I CB -0.421 37.590 38.000 0.019 0.000 1.367 55 I HN 0.218 nan 8.210 nan 0.000 0.577 56 F N 5.657 125.596 119.950 -0.018 0.000 2.347 56 F HA 0.291 4.819 4.527 0.001 0.000 0.366 56 F C 1.177 176.952 175.800 -0.041 0.000 1.107 56 F CA -0.266 57.717 58.000 -0.029 0.000 1.058 56 F CB 1.268 40.260 39.000 -0.013 0.000 1.236 56 F HN 0.452 nan 8.300 nan 0.000 0.456 57 S N 3.578 118.945 115.700 -0.556 0.000 2.447 57 S HA -0.154 4.317 4.470 0.002 0.000 0.233 57 S C 0.883 175.146 174.600 -0.562 0.000 1.006 57 S CA 1.084 59.024 58.200 -0.434 0.000 0.957 57 S CB -0.568 62.430 63.200 -0.337 0.000 0.773 57 S HN 0.823 nan 8.310 nan 0.000 0.507 58 N N 0.721 118.739 118.700 -1.136 0.000 2.735 58 N HA -0.199 4.542 4.740 0.002 0.000 0.248 58 N C 0.586 175.849 175.510 -0.412 0.000 1.083 58 N CA 0.542 53.163 53.050 -0.715 0.000 0.703 58 N CB -1.224 37.036 38.487 -0.379 0.000 1.005 58 N HN 0.474 nan 8.380 nan 0.000 0.550 59 R N 0.081 120.333 120.500 -0.413 0.000 2.105 59 R HA -0.134 4.207 4.340 0.002 0.000 0.239 59 R C 1.076 177.270 176.300 -0.177 0.000 1.135 59 R CA 1.842 57.791 56.100 -0.251 0.000 0.967 59 R CB -0.165 29.994 30.300 -0.235 0.000 0.861 59 R HN 0.558 nan 8.270 nan 0.000 0.442 60 E N -0.463 119.634 120.200 -0.171 0.000 2.489 60 E HA 0.088 4.439 4.350 0.002 0.000 0.193 60 E C 0.699 177.238 176.600 -0.102 0.000 1.057 60 E CA 0.276 56.615 56.400 -0.102 0.000 0.866 60 E CB 0.605 30.273 29.700 -0.054 0.000 0.916 60 E HN 0.501 nan 8.360 nan 0.000 0.500 61 G N 2.019 110.730 108.800 -0.149 0.000 2.203 61 G HA2 -0.387 3.574 3.960 0.002 0.000 0.263 61 G HA3 -0.387 3.574 3.960 0.002 0.000 0.263 61 G C 0.760 175.562 174.900 -0.164 0.000 1.012 61 G CA 0.964 45.977 45.100 -0.145 0.000 0.749 61 G HN 0.279 nan 8.290 nan 0.000 0.512 62 K N -0.869 119.413 120.400 -0.195 0.000 2.217 62 K HA 0.269 4.590 4.320 0.002 0.000 0.202 62 K C 1.327 177.648 176.600 -0.465 0.000 1.051 62 K CA 0.554 56.719 56.287 -0.203 0.000 0.952 62 K CB 0.127 32.620 32.500 -0.012 0.000 0.736 62 K HN 0.517 nan 8.250 nan 0.000 0.453 63 L N 2.527 123.323 121.223 -0.711 0.000 2.360 63 L HA 0.322 4.664 4.340 0.002 0.000 0.271 63 L C -2.171 174.415 176.870 -0.474 0.000 1.057 63 L CA -2.645 51.606 54.840 -0.983 0.000 0.803 63 L CB 0.632 41.605 42.059 -1.810 0.000 1.207 63 L HN -0.089 nan 8.230 nan 0.000 0.445 64 P HA 0.065 nan 4.420 nan 0.000 0.267 64 P C -0.399 177.017 177.300 0.193 0.000 1.209 64 P CA 0.001 63.122 63.100 0.036 0.000 0.763 64 P CB 0.867 32.651 31.700 0.140 0.000 0.816 65 G N 2.521 111.387 108.800 0.110 0.000 2.417 65 G HA2 0.598 4.559 3.960 0.002 0.000 0.334 65 G HA3 0.598 4.559 3.960 0.002 0.000 0.334 65 G C -1.123 173.826 174.900 0.080 0.000 1.150 65 G CA -0.528 44.654 45.100 0.136 0.000 0.923 65 G HN 0.552 nan 8.290 nan 0.000 0.485 66 K N 0.413 120.846 120.400 0.055 0.000 2.562 66 K HA 0.383 4.704 4.320 0.002 0.000 0.267 66 K C -0.402 176.190 176.600 -0.013 0.000 0.938 66 K CA -0.611 55.683 56.287 0.012 0.000 0.840 66 K CB 1.861 34.360 32.500 -0.001 0.000 1.390 66 K HN 0.507 nan 8.250 nan 0.000 0.428 67 S N 0.643 116.332 115.700 -0.017 0.000 2.552 67 S HA 0.257 4.728 4.470 0.002 0.000 0.289 67 S C 1.069 175.642 174.600 -0.046 0.000 1.304 67 S CA 1.279 59.462 58.200 -0.028 0.000 1.063 67 S CB 0.716 63.902 63.200 -0.023 0.000 0.848 67 S HN 0.932 nan 8.310 nan 0.000 0.499 68 G N 2.629 111.395 108.800 -0.056 0.000 2.268 68 G HA2 -0.278 3.683 3.960 0.002 0.000 0.240 68 G HA3 -0.278 3.683 3.960 0.002 0.000 0.240 68 G C 0.181 175.006 174.900 -0.125 0.000 1.010 68 G CA 0.229 45.282 45.100 -0.079 0.000 0.618 68 G HN 0.748 nan 8.290 nan 0.000 0.516 69 R N 1.939 122.355 120.500 -0.140 0.000 2.298 69 R HA 0.519 4.860 4.340 0.002 0.000 0.310 69 R C 0.267 176.420 176.300 -0.244 0.000 1.068 69 R CA 0.636 56.585 56.100 -0.251 0.000 0.957 69 R CB 0.322 30.462 30.300 -0.266 0.000 1.003 69 R HN 0.334 nan 8.270 nan 0.000 0.454 70 T N 0.984 115.337 114.554 -0.336 0.000 2.918 70 T HA 0.490 4.841 4.350 0.002 0.000 0.286 70 T C -0.757 173.694 174.700 -0.414 0.000 1.026 70 T CA -0.767 61.187 62.100 -0.244 0.000 1.031 70 T CB 1.099 69.862 68.868 -0.175 0.000 1.046 70 T HN 0.562 nan 8.240 nan 0.000 0.479 71 W N 0.442 121.658 121.300 -0.140 0.000 2.761 71 W HA 0.727 5.388 4.660 0.002 0.000 0.340 71 W C 0.381 176.778 176.519 -0.203 0.000 1.072 71 W CA -0.973 56.276 57.345 -0.160 0.000 1.215 71 W CB 1.973 31.444 29.460 0.019 0.000 1.420 71 W HN 0.565 nan 8.180 nan 0.000 0.519 72 R N 1.012 121.377 120.500 -0.225 0.000 2.888 72 R HA 0.563 4.904 4.340 0.002 0.000 0.264 72 R C -0.772 175.314 176.300 -0.356 0.000 1.045 72 R CA -1.158 54.733 56.100 -0.348 0.000 0.962 72 R CB 2.652 32.601 30.300 -0.585 0.000 1.210 72 R HN 0.631 nan 8.270 nan 0.000 0.479 73 E N 0.147 120.303 120.200 -0.073 0.000 2.445 73 E HA 0.844 5.195 4.350 0.002 0.000 0.273 73 E C -1.634 175.079 176.600 0.189 0.000 0.961 73 E CA -1.300 55.157 56.400 0.096 0.000 0.807 73 E CB 2.236 32.024 29.700 0.146 0.000 1.362 73 E HN 0.558 nan 8.360 nan 0.000 0.453 74 A N 1.228 124.149 122.820 0.169 0.000 2.589 74 A HA 0.451 4.772 4.320 0.002 0.000 0.296 74 A C -1.695 175.959 177.584 0.117 0.000 1.062 74 A CA -0.935 51.137 52.037 0.058 0.000 0.686 74 A CB 1.423 20.235 19.000 -0.313 0.000 1.282 74 A HN 0.602 nan 8.150 nan 0.000 0.404 75 D N 1.173 121.683 120.400 0.183 0.000 2.414 75 D HA 0.428 5.069 4.640 0.002 0.000 0.242 75 D C -0.026 176.373 176.300 0.164 0.000 1.129 75 D CA 0.591 54.682 54.000 0.152 0.000 0.885 75 D CB 0.614 41.458 40.800 0.073 0.000 1.198 75 D HN 0.302 nan 8.370 nan 0.000 0.437 76 I N 2.516 123.093 120.570 0.013 0.000 2.530 76 I HA 0.169 4.340 4.170 0.002 0.000 0.297 76 I C 0.296 176.329 176.117 -0.141 0.000 1.011 76 I CA -0.560 60.632 61.300 -0.179 0.000 1.107 76 I CB 1.478 39.055 38.000 -0.704 0.000 1.285 76 I HN 0.373 nan 8.210 nan 0.000 0.436 77 N N 3.080 121.700 118.700 -0.133 0.000 2.741 77 N HA -0.291 4.450 4.740 0.002 0.000 0.250 77 N C -0.606 174.910 175.510 0.009 0.000 1.115 77 N CA 0.745 53.748 53.050 -0.079 0.000 0.724 77 N CB -1.818 36.616 38.487 -0.087 0.000 1.090 77 N HN 0.639 nan 8.380 nan 0.000 0.558 78 Y N 0.059 120.308 120.300 -0.084 0.000 2.320 78 Y HA 0.488 5.039 4.550 0.002 0.000 0.324 78 Y C 1.459 177.303 175.900 -0.092 0.000 1.190 78 Y CA 0.512 58.570 58.100 -0.069 0.000 1.215 78 Y CB 1.233 39.657 38.460 -0.061 0.000 1.221 78 Y HN 0.007 nan 8.280 nan 0.000 0.486 79 T N 1.719 115.792 114.554 -0.802 0.000 3.280 79 T HA 0.213 4.564 4.350 0.002 0.000 0.256 79 T C -0.673 173.533 174.700 -0.824 0.000 0.995 79 T CA 0.624 62.383 62.100 -0.569 0.000 1.144 79 T CB -0.046 68.621 68.868 -0.336 0.000 1.140 79 T HN 0.680 nan 8.240 nan 0.000 0.423 80 S N -0.975 114.112 115.700 -1.021 0.000 2.636 80 S HA 0.652 5.123 4.470 0.002 0.000 0.266 80 S C 0.035 174.401 174.600 -0.390 0.000 1.147 80 S CA 0.028 57.817 58.200 -0.685 0.000 0.815 80 S CB 1.220 64.252 63.200 -0.280 0.000 1.119 80 S HN 1.222 nan 8.310 nan 0.000 0.470 81 G N 0.326 109.070 108.800 -0.094 0.000 2.568 81 G HA2 0.019 3.980 3.960 0.002 0.000 0.222 81 G HA3 0.019 3.980 3.960 0.002 0.000 0.222 81 G C -0.702 174.220 174.900 0.036 0.000 1.321 81 G CA -0.338 44.700 45.100 -0.103 0.000 0.893 81 G HN 1.181 nan 8.290 nan 0.000 0.569 82 F N 1.973 122.058 119.950 0.225 0.000 2.450 82 F HA 0.503 5.031 4.527 0.002 0.000 0.339 82 F C 1.880 177.867 175.800 0.313 0.000 1.146 82 F CA 0.085 58.230 58.000 0.242 0.000 1.267 82 F CB 0.482 39.566 39.000 0.141 0.000 1.178 82 F HN 0.476 nan 8.300 nan 0.000 0.585 83 R N 1.504 122.260 120.500 0.427 0.000 2.774 83 R HA 0.101 4.442 4.340 0.002 0.000 0.269 83 R C 0.070 176.512 176.300 0.238 0.000 1.068 83 R CA -0.373 55.893 56.100 0.277 0.000 1.180 83 R CB 0.230 30.625 30.300 0.160 0.000 1.077 83 R HN 0.740 nan 8.270 nan 0.000 0.513 84 N N -1.319 117.496 118.700 0.191 0.000 2.823 84 N HA 0.060 4.801 4.740 0.002 0.000 0.324 84 N C -0.017 175.515 175.510 0.036 0.000 1.336 84 N CA -0.683 52.433 53.050 0.110 0.000 0.861 84 N CB 0.281 38.839 38.487 0.118 0.000 1.157 84 N HN 0.436 nan 8.380 nan 0.000 0.585 85 S N -2.650 113.053 115.700 0.006 0.000 2.575 85 S HA 0.249 4.720 4.470 0.002 0.000 0.237 85 S C -0.889 173.722 174.600 0.018 0.000 0.975 85 S CA -0.619 57.571 58.200 -0.017 0.000 0.960 85 S CB -0.654 62.514 63.200 -0.053 0.000 0.822 85 S HN 0.448 nan 8.310 nan 0.000 0.472 86 D N 2.244 122.679 120.400 0.059 0.000 2.217 86 D HA 0.537 5.178 4.640 0.002 0.000 0.243 86 D C -0.053 176.308 176.300 0.103 0.000 1.054 86 D CA -0.286 53.792 54.000 0.131 0.000 0.838 86 D CB 1.158 42.032 40.800 0.123 0.000 1.162 86 D HN 0.159 nan 8.370 nan 0.000 0.472 87 R N 1.333 121.943 120.500 0.184 0.000 2.698 87 R HA 0.545 4.886 4.340 0.002 0.000 0.275 87 R C -0.755 175.741 176.300 0.325 0.000 1.001 87 R CA -0.817 55.374 56.100 0.152 0.000 0.896 87 R CB 2.446 32.758 30.300 0.020 0.000 1.218 87 R HN 0.466 nan 8.270 nan 0.000 0.462 88 I N 2.271 123.013 120.570 0.288 0.000 2.493 88 I HA 0.417 4.588 4.170 0.002 0.000 0.298 88 I C -1.106 175.199 176.117 0.314 0.000 0.998 88 I CA -0.941 60.579 61.300 0.366 0.000 1.137 88 I CB 1.121 39.329 38.000 0.347 0.000 1.310 88 I HN 0.245 nan 8.210 nan 0.000 0.445 89 L N 8.034 129.457 121.223 0.334 0.000 2.385 89 L HA 0.489 4.830 4.340 0.002 0.000 0.273 89 L C -1.166 176.026 176.870 0.537 0.000 0.990 89 L CA -0.685 54.308 54.840 0.255 0.000 0.821 89 L CB 1.138 43.161 42.059 -0.059 0.000 1.279 89 L HN 0.625 nan 8.230 nan 0.000 0.412 90 Y N 0.070 120.606 120.300 0.393 0.000 2.504 90 Y HA 0.722 5.273 4.550 0.002 0.000 0.344 90 Y C -0.059 175.811 175.900 -0.050 0.000 1.023 90 Y CA -1.243 57.027 58.100 0.284 0.000 1.020 90 Y CB 1.370 39.980 38.460 0.250 0.000 1.282 90 Y HN 0.578 nan 8.280 nan 0.000 0.454 91 S N 0.584 116.016 115.700 -0.447 0.000 2.730 91 S HA 0.364 4.835 4.470 0.002 0.000 0.284 91 S C 0.892 174.919 174.600 -0.955 0.000 1.153 91 S CA -0.096 57.459 58.200 -1.074 0.000 0.995 91 S CB 1.204 63.393 63.200 -1.684 0.000 1.058 91 S HN 1.156 nan 8.310 nan 0.000 0.552 92 S N -0.108 115.053 115.700 -0.899 0.000 2.453 92 S HA -0.084 4.388 4.470 0.002 0.000 0.231 92 S C 0.719 174.765 174.600 -0.924 0.000 1.005 92 S CA 0.809 58.497 58.200 -0.854 0.000 0.949 92 S CB -0.733 62.158 63.200 -0.516 0.000 0.774 92 S HN 0.880 nan 8.310 nan 0.000 0.510 93 D N -0.870 119.095 120.400 -0.724 0.000 2.427 93 D HA 0.071 4.713 4.640 0.002 0.000 0.224 93 D C -0.399 175.721 176.300 -0.300 0.000 1.157 93 D CA -0.734 52.989 54.000 -0.462 0.000 0.828 93 D CB -1.305 39.349 40.800 -0.243 0.000 0.974 93 D HN 0.594 nan 8.370 nan 0.000 0.498 94 W N 0.243 121.444 121.300 -0.164 0.000 4.034 94 W HA -0.219 4.442 4.660 0.001 0.000 0.345 94 W C -0.505 176.020 176.519 0.010 0.000 1.308 94 W CA -0.435 56.869 57.345 -0.068 0.000 0.740 94 W CB -2.327 27.079 29.460 -0.090 0.000 2.404 94 W HN 0.049 nan 8.180 nan 0.000 1.353 95 L N 1.407 122.686 121.223 0.092 0.000 2.371 95 L HA 0.558 4.899 4.340 0.002 0.000 0.272 95 L C 0.884 177.976 176.870 0.371 0.000 1.124 95 L CA -0.478 54.490 54.840 0.214 0.000 0.816 95 L CB 0.437 42.674 42.059 0.297 0.000 1.129 95 L HN -0.041 nan 8.230 nan 0.000 0.448 96 I N 2.246 123.015 120.570 0.332 0.000 2.545 96 I HA 0.412 4.583 4.170 0.002 0.000 0.292 96 I C -1.097 175.152 176.117 0.220 0.000 1.040 96 I CA -0.592 60.935 61.300 0.379 0.000 1.068 96 I CB 2.045 40.209 38.000 0.273 0.000 1.251 96 I HN 0.396 nan 8.210 nan 0.000 0.424 97 Y N 4.209 124.656 120.300 0.246 0.000 2.605 97 Y HA 0.576 5.127 4.550 0.001 0.000 0.343 97 Y C -0.398 175.593 175.900 0.152 0.000 1.036 97 Y CA -0.885 57.305 58.100 0.149 0.000 1.065 97 Y CB 2.236 40.728 38.460 0.054 0.000 1.288 97 Y HN 0.430 nan 8.280 nan 0.000 0.481 98 K N -0.781 119.756 120.400 0.228 0.000 2.480 98 K HA 0.851 5.172 4.320 0.002 0.000 0.258 98 K C -1.464 175.169 176.600 0.055 0.000 0.990 98 K CA -1.005 55.348 56.287 0.110 0.000 0.857 98 K CB 2.502 34.759 32.500 -0.406 0.000 1.384 98 K HN 0.534 nan 8.250 nan 0.000 0.446 99 T N -0.342 114.198 114.554 -0.024 0.000 2.933 99 T HA 0.312 4.663 4.350 0.002 0.000 0.305 99 T C -0.101 174.539 174.700 -0.101 0.000 1.092 99 T CA -0.327 61.635 62.100 -0.230 0.000 1.008 99 T CB 1.569 70.094 68.868 -0.571 0.000 1.102 99 T HN 0.788 nan 8.240 nan 0.000 0.469 100 T N -0.378 114.110 114.554 -0.110 0.000 3.040 100 T HA 0.233 4.584 4.350 0.002 0.000 0.266 100 T C 0.220 174.898 174.700 -0.036 0.000 1.005 100 T CA 0.089 62.194 62.100 0.008 0.000 0.906 100 T CB -0.083 68.803 68.868 0.031 0.000 1.082 100 T HN 0.625 nan 8.240 nan 0.000 0.531 101 D N 0.304 120.638 120.400 -0.110 0.000 2.892 101 D HA 0.111 4.752 4.640 0.002 0.000 0.291 101 D C 0.126 176.419 176.300 -0.011 0.000 1.341 101 D CA -0.769 53.196 54.000 -0.057 0.000 0.844 101 D CB -1.438 39.324 40.800 -0.065 0.000 1.093 101 D HN 0.561 nan 8.370 nan 0.000 0.480 102 H N 0.734 119.682 119.070 -0.204 0.000 2.672 102 H HA -0.301 4.256 4.556 0.002 0.000 0.325 102 H C -0.477 174.782 175.328 -0.114 0.000 1.158 102 H CA 0.582 56.508 56.048 -0.203 0.000 1.134 102 H CB -1.159 28.612 29.762 0.014 0.000 1.553 102 H HN 0.403 nan 8.280 nan 0.000 0.419 103 Y N -2.829 117.337 120.300 -0.223 0.000 4.881 103 Y HA -0.425 4.125 4.550 0.002 0.000 0.241 103 Y C 1.804 177.487 175.900 -0.363 0.000 0.985 103 Y CA 1.479 59.341 58.100 -0.397 0.000 1.976 103 Y CB -1.956 36.484 38.460 -0.032 0.000 1.528 103 Y HN 0.551 nan 8.280 nan 0.000 0.581 104 Q N 0.270 119.975 119.800 -0.158 0.000 2.046 104 Q HA -0.060 4.281 4.340 0.002 0.000 0.200 104 Q C 1.107 177.012 176.000 -0.158 0.000 0.975 104 Q CA 1.819 57.570 55.803 -0.088 0.000 0.836 104 Q CB 0.046 28.756 28.738 -0.047 0.000 0.896 104 Q HN 0.639 nan 8.270 nan 0.000 0.428 105 T N -2.292 112.063 114.554 -0.331 0.000 2.906 105 T HA 0.644 4.995 4.350 0.002 0.000 0.295 105 T C -0.898 173.491 174.700 -0.519 0.000 1.075 105 T CA -0.845 61.105 62.100 -0.250 0.000 1.005 105 T CB 1.375 70.185 68.868 -0.098 0.000 1.136 105 T HN -0.018 nan 8.240 nan 0.000 0.498 106 F N 0.049 120.009 119.950 0.017 0.000 2.565 106 F HA 0.649 5.177 4.527 0.001 0.000 0.313 106 F C 0.285 176.146 175.800 0.102 0.000 1.091 106 F CA -0.739 57.291 58.000 0.050 0.000 0.915 106 F CB 2.876 41.903 39.000 0.044 0.000 1.208 106 F HN 0.621 nan 8.300 nan 0.000 0.453 107 T N 1.756 116.453 114.554 0.238 0.000 2.824 107 T HA 0.260 4.611 4.350 0.002 0.000 0.282 107 T C -0.619 174.051 174.700 -0.050 0.000 0.993 107 T CA -0.951 61.202 62.100 0.088 0.000 0.967 107 T CB 1.486 70.324 68.868 -0.050 0.000 0.960 107 T HN 0.462 nan 8.240 nan 0.000 0.441 108 K N 3.437 123.658 120.400 -0.298 0.000 2.412 108 K HA 0.213 4.534 4.320 0.002 0.000 0.284 108 K C 1.000 177.383 176.600 -0.362 0.000 1.046 108 K CA -0.085 55.714 56.287 -0.813 0.000 0.999 108 K CB 0.103 32.202 32.500 -0.669 0.000 0.941 108 K HN 0.721 nan 8.250 nan 0.000 0.474 109 I N 0.748 121.146 120.570 -0.286 0.000 4.187 109 I HA 0.233 4.404 4.170 0.002 0.000 0.326 109 I C 0.154 176.237 176.117 -0.057 0.000 1.302 109 I CA -0.564 60.667 61.300 -0.115 0.000 1.196 109 I CB 0.314 38.282 38.000 -0.055 0.000 1.095 109 I HN 0.312 nan 8.210 nan 0.000 0.411 110 R N 0.000 120.471 120.500 -0.049 0.000 2.786 110 R HA 0.000 4.341 4.340 0.002 0.000 0.208 110 R CA 0.000 56.106 56.100 0.010 0.000 0.921 110 R CB 0.000 30.340 30.300 0.067 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535