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 1jrh_1_I DATA FIRST_RESID 11 DATA SEQUENCE SVPTPTNVTI ESYNMNPIVY WEYQIMPQVP VFTVEVKNYG VKNSEWIDAc DATA SEQUENCE INISHHYcNI SDHVGDPSNS LWVRVKARVG QKESAYAKSE EFAVS 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.600 174.600 0.001 0.000 1.055 11 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 11 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 12 V N 3.750 123.665 119.914 0.002 0.000 2.572 12 V HA 0.226 4.346 4.120 -0.001 0.000 0.291 12 V C -1.970 174.158 176.094 0.056 0.000 1.039 12 V CA -1.236 61.081 62.300 0.029 0.000 1.055 12 V CB -0.065 31.770 31.823 0.020 0.000 0.969 12 V HN 0.633 nan 8.190 nan 0.000 0.482 13 P HA 0.097 nan 4.420 nan 0.000 0.265 13 P C -0.181 177.244 177.300 0.209 0.000 1.187 13 P CA 0.251 63.410 63.100 0.097 0.000 0.766 13 P CB 0.218 31.918 31.700 -0.001 0.000 0.820 14 T N 4.406 119.045 114.554 0.140 0.000 2.837 14 T HA 0.377 4.727 4.350 -0.001 0.000 0.285 14 T C -2.151 172.693 174.700 0.240 0.000 0.984 14 T CA -1.259 60.926 62.100 0.142 0.000 1.049 14 T CB 0.483 69.379 68.868 0.047 0.000 0.947 14 T HN 0.252 nan 8.240 nan 0.000 0.472 15 P HA 0.221 nan 4.420 nan 0.000 0.270 15 P C -0.169 177.207 177.300 0.127 0.000 1.227 15 P CA -0.256 62.997 63.100 0.254 0.000 0.788 15 P CB 0.428 32.034 31.700 -0.157 0.000 0.926 16 T N -2.738 111.904 114.554 0.148 0.000 2.838 16 T HA 0.402 4.752 4.350 -0.001 0.000 0.292 16 T C -0.301 174.469 174.700 0.116 0.000 1.113 16 T CA -1.013 61.146 62.100 0.098 0.000 1.008 16 T CB 0.614 69.526 68.868 0.075 0.000 1.259 16 T HN 0.409 nan 8.240 nan 0.000 0.520 17 N N 0.024 118.779 118.700 0.091 0.000 2.688 17 N HA -0.120 4.619 4.740 -0.001 0.000 0.258 17 N C -0.452 175.141 175.510 0.138 0.000 1.016 17 N CA 0.333 53.442 53.050 0.097 0.000 0.747 17 N CB -1.118 37.419 38.487 0.084 0.000 0.895 17 N HN 0.627 nan 8.380 nan 0.000 0.543 18 V N 1.348 121.337 119.914 0.126 0.000 2.403 18 V HA 0.058 4.178 4.120 -0.001 0.000 0.265 18 V C 1.039 177.212 176.094 0.132 0.000 1.034 18 V CA 0.378 62.767 62.300 0.147 0.000 1.036 18 V CB 0.868 32.741 31.823 0.084 0.000 1.032 18 V HN 0.213 nan 8.190 nan 0.000 0.478 19 T N 6.781 121.439 114.554 0.173 0.000 2.859 19 T HA 0.748 5.098 4.350 -0.001 0.000 0.281 19 T C -0.270 174.509 174.700 0.131 0.000 1.005 19 T CA -0.244 61.944 62.100 0.147 0.000 1.025 19 T CB 1.358 70.337 68.868 0.184 0.000 0.977 19 T HN 0.466 nan 8.240 nan 0.000 0.458 20 I N 1.103 121.685 120.570 0.020 0.000 2.465 20 I HA 0.688 4.858 4.170 -0.001 0.000 0.291 20 I C -0.134 175.894 176.117 -0.148 0.000 1.014 20 I CA -0.731 60.484 61.300 -0.143 0.000 1.093 20 I CB 1.807 39.585 38.000 -0.370 0.000 1.267 20 I HN 0.474 nan 8.210 nan 0.000 0.431 21 E N 2.735 122.882 120.200 -0.089 0.000 2.340 21 E HA 0.719 5.069 4.350 -0.001 0.000 0.273 21 E C -1.344 175.253 176.600 -0.004 0.000 0.891 21 E CA -0.758 55.655 56.400 0.022 0.000 0.757 21 E CB 2.101 31.972 29.700 0.285 0.000 1.231 21 E HN 0.583 nan 8.360 nan 0.000 0.439 22 S N 2.845 118.581 115.700 0.060 0.000 2.357 22 S HA 0.137 4.607 4.470 -0.001 0.000 0.209 22 S C -1.927 172.805 174.600 0.220 0.000 0.981 22 S CA -0.607 57.675 58.200 0.135 0.000 1.106 22 S CB 0.152 63.456 63.200 0.172 0.000 1.266 22 S HN 0.488 nan 8.310 nan 0.000 0.410 23 Y N 6.272 126.608 120.300 0.060 0.000 2.336 23 Y HA 0.481 5.031 4.550 -0.001 0.000 0.335 23 Y C 0.603 176.531 175.900 0.048 0.000 1.046 23 Y CA 0.013 58.142 58.100 0.047 0.000 1.198 23 Y CB 0.196 38.674 38.460 0.029 0.000 1.182 23 Y HN 0.954 nan 8.280 nan 0.000 0.502 24 N N 4.153 123.059 118.700 0.342 0.000 6.681 24 N HA -0.296 4.444 4.740 -0.001 0.000 0.407 24 N C -0.895 174.688 175.510 0.120 0.000 0.934 24 N CA 0.700 53.823 53.050 0.122 0.000 1.206 24 N CB -0.708 37.742 38.487 -0.061 0.000 0.835 24 N HN 0.769 nan 8.380 nan 0.000 0.310 25 M N 2.165 121.810 119.600 0.075 0.000 3.443 25 M HA 0.322 4.801 4.480 -0.001 0.000 0.228 25 M C -0.281 176.066 176.300 0.080 0.000 1.227 25 M CA 0.138 55.492 55.300 0.089 0.000 1.321 25 M CB -1.228 31.409 32.600 0.062 0.000 1.134 25 M HN 0.405 nan 8.290 nan 0.000 0.567 26 N N 1.386 120.136 118.700 0.083 0.000 2.841 26 N HA 0.369 5.109 4.740 -0.001 0.000 0.257 26 N C -2.827 172.723 175.510 0.066 0.000 1.396 26 N CA -1.780 51.306 53.050 0.059 0.000 0.823 26 N CB 1.402 39.903 38.487 0.024 0.000 1.162 26 N HN 0.114 nan 8.380 nan 0.000 0.503 27 P HA 0.179 nan 4.420 nan 0.000 0.271 27 P C -0.678 176.608 177.300 -0.023 0.000 1.226 27 P CA 0.170 63.284 63.100 0.023 0.000 0.765 27 P CB 1.030 32.778 31.700 0.081 0.000 0.835 28 I N 2.831 123.340 120.570 -0.101 0.000 2.619 28 I HA 0.325 4.495 4.170 -0.001 0.000 0.292 28 I C -0.050 175.830 176.117 -0.394 0.000 1.100 28 I CA -1.381 59.782 61.300 -0.228 0.000 1.043 28 I CB 2.564 40.371 38.000 -0.321 0.000 1.239 28 I HN 0.011 nan 8.210 nan 0.000 0.420 29 V N 5.392 125.120 119.914 -0.309 0.000 2.539 29 V HA 0.420 4.539 4.120 -0.001 0.000 0.292 29 V C -1.050 174.877 176.094 -0.277 0.000 1.045 29 V CA -0.443 61.766 62.300 -0.152 0.000 0.945 29 V CB 1.278 33.164 31.823 0.106 0.000 0.993 29 V HN 0.457 nan 8.190 nan 0.000 0.464 30 Y N 2.592 123.018 120.300 0.210 0.000 2.457 30 Y HA 0.679 5.228 4.550 -0.001 0.000 0.343 30 Y C -0.348 175.666 175.900 0.191 0.000 0.994 30 Y CA -0.803 57.350 58.100 0.088 0.000 1.031 30 Y CB 1.724 40.193 38.460 0.016 0.000 1.246 30 Y HN 0.848 nan 8.280 nan 0.000 0.449 31 W N 0.273 121.615 121.300 0.069 0.000 3.047 31 W HA 0.829 5.488 4.660 -0.001 0.000 0.341 31 W C -1.518 174.902 176.519 -0.164 0.000 1.225 31 W CA -0.921 56.375 57.345 -0.081 0.000 1.150 31 W CB 1.033 30.360 29.460 -0.222 0.000 1.470 31 W HN 0.179 nan 8.180 nan 0.000 0.578 32 E N 0.813 121.070 120.200 0.095 0.000 2.221 32 E HA 0.460 4.810 4.350 -0.001 0.000 0.268 32 E C -1.834 174.822 176.600 0.093 0.000 0.933 32 E CA -0.889 55.505 56.400 -0.009 0.000 0.809 32 E CB 2.527 32.269 29.700 0.071 0.000 1.190 32 E HN 0.533 nan 8.360 nan 0.000 0.406 33 Y N 0.098 120.302 120.300 -0.160 0.000 2.638 33 Y HA 0.127 4.676 4.550 -0.001 0.000 0.335 33 Y C -0.553 175.445 175.900 0.164 0.000 1.155 33 Y CA -0.815 57.303 58.100 0.031 0.000 1.046 33 Y CB 1.481 40.008 38.460 0.111 0.000 1.303 33 Y HN 0.442 nan 8.280 nan 0.000 0.460 34 Q N 2.837 122.468 119.800 -0.281 0.000 2.249 34 Q HA 0.596 4.936 4.340 -0.001 0.000 0.226 34 Q C -0.646 175.375 176.000 0.035 0.000 0.983 34 Q CA -0.970 54.756 55.803 -0.128 0.000 0.930 34 Q CB 1.867 30.458 28.738 -0.246 0.000 1.193 34 Q HN 0.583 nan 8.270 nan 0.000 0.508 35 I N -1.141 119.459 120.570 0.050 0.000 2.474 35 I HA 0.372 4.541 4.170 -0.001 0.000 0.287 35 I C -0.585 175.566 176.117 0.057 0.000 1.048 35 I CA -0.182 61.169 61.300 0.085 0.000 1.383 35 I CB 0.701 38.738 38.000 0.061 0.000 1.412 35 I HN 0.571 nan 8.210 nan 0.000 0.531 36 M N 6.321 125.972 119.600 0.086 0.000 2.518 36 M HA 0.390 4.870 4.480 -0.001 0.000 0.300 36 M C -1.752 174.576 176.300 0.048 0.000 1.175 36 M CA -1.395 53.943 55.300 0.065 0.000 0.890 36 M CB 2.175 34.838 32.600 0.104 0.000 1.710 36 M HN 0.498 nan 8.290 nan 0.000 0.453 37 P HA -0.064 nan 4.420 nan 0.000 0.222 37 P C -0.035 177.274 177.300 0.016 0.000 1.147 37 P CA 1.210 64.321 63.100 0.019 0.000 0.790 37 P CB 0.643 32.350 31.700 0.012 0.000 0.780 38 Q N -0.717 119.094 119.800 0.018 0.000 2.252 38 Q HA 0.416 4.756 4.340 -0.001 0.000 0.256 38 Q C -0.754 175.247 176.000 0.002 0.000 1.020 38 Q CA -0.989 54.816 55.803 0.004 0.000 0.913 38 Q CB 2.447 31.182 28.738 -0.005 0.000 1.286 38 Q HN -0.200 nan 8.270 nan 0.000 0.480 39 V N 3.017 122.915 119.914 -0.027 0.000 2.372 39 V HA 0.222 4.342 4.120 -0.001 0.000 0.261 39 V C -2.358 173.662 176.094 -0.123 0.000 1.055 39 V CA -1.742 60.525 62.300 -0.054 0.000 0.930 39 V CB 0.659 32.442 31.823 -0.066 0.000 1.031 39 V HN 0.542 nan 8.190 nan 0.000 0.479 40 P HA 0.201 nan 4.420 nan 0.000 0.276 40 P C -0.880 175.955 177.300 -0.776 0.000 1.253 40 P CA 0.177 63.049 63.100 -0.380 0.000 0.766 40 P CB 1.135 32.708 31.700 -0.212 0.000 0.845 41 V N 5.905 125.395 119.914 -0.706 0.000 2.384 41 V HA 0.480 4.600 4.120 -0.001 0.000 0.287 41 V C -0.778 174.922 176.094 -0.658 0.000 1.020 41 V CA -0.517 61.410 62.300 -0.621 0.000 0.850 41 V CB 0.073 31.716 31.823 -0.301 0.000 0.987 41 V HN 0.289 nan 8.190 nan 0.000 0.436 42 F N 3.103 123.000 119.950 -0.088 0.000 2.450 42 F HA 0.752 5.279 4.527 -0.000 0.000 0.328 42 F C 0.668 176.380 175.800 -0.147 0.000 1.068 42 F CA -0.680 57.224 58.000 -0.161 0.000 1.007 42 F CB 1.741 40.672 39.000 -0.115 0.000 1.251 42 F HN 0.298 nan 8.300 nan 0.000 0.492 43 T N 1.200 115.744 114.554 -0.016 0.000 2.881 43 T HA 0.610 4.960 4.350 -0.001 0.000 0.290 43 T C -1.084 173.551 174.700 -0.109 0.000 1.000 43 T CA -0.656 61.419 62.100 -0.042 0.000 0.978 43 T CB 1.673 70.512 68.868 -0.048 0.000 0.997 43 T HN 0.330 nan 8.240 nan 0.000 0.443 44 V N 3.092 122.966 119.914 -0.068 0.000 2.495 44 V HA 0.534 4.654 4.120 -0.001 0.000 0.298 44 V C -0.193 175.888 176.094 -0.023 0.000 1.031 44 V CA -0.829 61.411 62.300 -0.100 0.000 0.871 44 V CB 1.752 33.532 31.823 -0.071 0.000 0.988 44 V HN 0.861 nan 8.190 nan 0.000 0.432 45 E N 2.238 122.435 120.200 -0.005 0.000 2.238 45 E HA 0.728 5.078 4.350 -0.001 0.000 0.267 45 E C -1.438 175.354 176.600 0.319 0.000 0.887 45 E CA -0.661 55.805 56.400 0.110 0.000 0.769 45 E CB 3.016 32.759 29.700 0.072 0.000 1.187 45 E HN 0.482 nan 8.360 nan 0.000 0.416 46 V N 2.285 122.384 119.914 0.307 0.000 2.789 46 V HA 0.673 4.793 4.120 -0.001 0.000 0.311 46 V C -1.736 174.375 176.094 0.028 0.000 1.073 46 V CA -0.498 61.951 62.300 0.248 0.000 0.921 46 V CB 1.650 33.503 31.823 0.050 0.000 1.009 46 V HN 0.750 nan 8.190 nan 0.000 0.426 47 K N 3.813 124.051 120.400 -0.270 0.000 2.501 47 K HA 0.582 4.901 4.320 -0.001 0.000 0.252 47 K C -0.990 175.525 176.600 -0.141 0.000 0.934 47 K CA -0.716 55.293 56.287 -0.463 0.000 0.797 47 K CB 1.937 33.674 32.500 -1.272 0.000 1.270 47 K HN 0.912 nan 8.250 nan 0.000 0.431 48 N N 1.353 120.030 118.700 -0.039 0.000 2.489 48 N HA 0.442 5.182 4.740 -0.001 0.000 0.284 48 N C -1.455 174.154 175.510 0.164 0.000 1.158 48 N CA -0.587 52.515 53.050 0.087 0.000 0.965 48 N CB 1.151 39.668 38.487 0.049 0.000 1.195 48 N HN 0.657 nan 8.380 nan 0.000 0.506 49 Y N -0.899 119.447 120.300 0.076 0.000 2.624 49 Y HA 0.586 5.136 4.550 -0.000 0.000 0.334 49 Y C 0.374 176.315 175.900 0.069 0.000 1.155 49 Y CA 0.437 58.569 58.100 0.053 0.000 1.046 49 Y CB 1.608 40.104 38.460 0.060 0.000 1.316 49 Y HN 0.949 nan 8.280 nan 0.000 0.457 50 G N 1.134 109.439 108.800 -0.825 0.000 1.676 50 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.199 50 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.199 50 G C 0.230 174.873 174.900 -0.428 0.000 1.990 50 G CA 0.072 44.905 45.100 -0.445 0.000 1.393 50 G HN 0.907 nan 8.290 nan 0.000 0.449 51 V N 1.852 121.619 119.914 -0.245 0.000 2.307 51 V HA 0.166 4.286 4.120 -0.001 0.000 0.245 51 V C 1.585 177.557 176.094 -0.204 0.000 1.045 51 V CA 2.586 64.778 62.300 -0.179 0.000 1.024 51 V CB -0.480 31.278 31.823 -0.110 0.000 0.651 51 V HN 0.482 nan 8.190 nan 0.000 0.449 52 K N 0.861 121.137 120.400 -0.207 0.000 2.354 52 K HA 0.434 4.754 4.320 -0.001 0.000 0.238 52 K C -0.511 175.967 176.600 -0.204 0.000 1.068 52 K CA -0.549 55.642 56.287 -0.160 0.000 0.925 52 K CB 0.828 33.277 32.500 -0.084 0.000 1.286 52 K HN 0.370 nan 8.250 nan 0.000 0.500 53 N N -0.192 118.467 118.700 -0.069 0.000 2.732 53 N HA 0.025 4.765 4.740 -0.001 0.000 0.235 53 N C -0.963 174.556 175.510 0.015 0.000 1.466 53 N CA -0.474 52.614 53.050 0.064 0.000 0.751 53 N CB 0.487 39.065 38.487 0.152 0.000 1.317 53 N HN 0.513 nan 8.380 nan 0.000 0.525 54 S N 0.069 115.754 115.700 -0.025 0.000 2.617 54 S HA 0.327 4.797 4.470 -0.001 0.000 0.259 54 S C 0.328 174.860 174.600 -0.115 0.000 1.301 54 S CA -0.325 57.841 58.200 -0.056 0.000 0.984 54 S CB 1.375 64.544 63.200 -0.052 0.000 0.954 54 S HN 0.423 nan 8.310 nan 0.000 0.572 55 E N -0.639 119.514 120.200 -0.079 0.000 2.359 55 E HA 0.211 4.561 4.350 -0.001 0.000 0.255 55 E C -1.062 175.467 176.600 -0.119 0.000 1.191 55 E CA -0.491 55.870 56.400 -0.066 0.000 0.952 55 E CB 0.435 30.150 29.700 0.025 0.000 1.152 55 E HN 0.667 nan 8.360 nan 0.000 0.496 56 W N 1.555 122.837 121.300 -0.031 0.000 2.345 56 W HA 0.317 4.977 4.660 -0.000 0.000 0.308 56 W C -0.073 176.427 176.519 -0.031 0.000 1.273 56 W CA -0.096 57.219 57.345 -0.050 0.000 1.243 56 W CB 0.406 29.799 29.460 -0.112 0.000 1.260 56 W HN 0.227 nan 8.180 nan 0.000 0.509 57 I N 4.865 125.547 120.570 0.188 0.000 2.441 57 I HA 0.195 4.364 4.170 -0.001 0.000 0.295 57 I C -0.149 176.010 176.117 0.070 0.000 0.994 57 I CA -0.852 60.519 61.300 0.118 0.000 1.144 57 I CB 0.864 38.925 38.000 0.102 0.000 1.314 57 I HN 0.258 nan 8.210 nan 0.000 0.445 58 D N 6.343 126.786 120.400 0.071 0.000 2.455 58 D HA 0.135 4.774 4.640 -0.001 0.000 0.241 58 D C 0.356 176.646 176.300 -0.016 0.000 1.138 58 D CA 0.243 54.269 54.000 0.042 0.000 0.877 58 D CB 1.871 42.711 40.800 0.066 0.000 1.187 58 D HN 0.696 nan 8.370 nan 0.000 0.451 59 A N 1.628 124.418 122.820 -0.049 0.000 1.988 59 A HA 0.175 4.495 4.320 -0.001 0.000 0.198 59 A C 0.463 178.118 177.584 0.120 0.000 1.507 59 A CA 0.197 52.207 52.037 -0.046 0.000 0.901 59 A CB 0.608 19.499 19.000 -0.182 0.000 1.007 59 A HN 0.585 nan 8.150 nan 0.000 0.502 60 c N 1.302 119.958 118.600 0.094 0.000 2.442 60 c HA 0.648 5.217 4.570 -0.001 0.000 0.335 60 c C -0.434 173.708 174.090 0.087 0.000 1.134 60 c CA -0.839 55.566 56.329 0.127 0.000 1.344 60 c CB -0.168 42.452 42.510 0.182 0.000 1.956 60 c HN 0.472 nan 8.230 nan 0.000 0.438 61 I N 4.214 124.828 120.570 0.074 0.000 2.437 61 I HA 0.308 4.478 4.170 -0.001 0.000 0.298 61 I C 0.414 176.545 176.117 0.023 0.000 0.984 61 I CA -0.159 61.166 61.300 0.041 0.000 1.214 61 I CB 0.858 38.879 38.000 0.036 0.000 1.365 61 I HN 0.850 nan 8.210 nan 0.000 0.469 62 N N 6.279 124.974 118.700 -0.007 0.000 2.724 62 N HA -0.214 4.526 4.740 -0.001 0.000 0.293 62 N C -0.806 174.665 175.510 -0.065 0.000 1.090 62 N CA 0.370 53.391 53.050 -0.049 0.000 0.793 62 N CB -1.118 37.331 38.487 -0.063 0.000 0.958 62 N HN 0.639 nan 8.380 nan 0.000 0.575 63 I N -3.268 117.266 120.570 -0.060 0.000 2.910 63 I HA 0.437 4.607 4.170 -0.001 0.000 0.310 63 I C 1.223 177.194 176.117 -0.244 0.000 1.043 63 I CA -0.926 60.254 61.300 -0.199 0.000 1.053 63 I CB 2.047 39.924 38.000 -0.204 0.000 1.242 63 I HN 0.168 nan 8.210 nan 0.000 0.452 64 S N 0.809 116.247 115.700 -0.436 0.000 2.441 64 S HA 0.052 4.522 4.470 -0.001 0.000 0.224 64 S C 0.828 175.397 174.600 -0.053 0.000 1.043 64 S CA -0.160 57.893 58.200 -0.245 0.000 0.948 64 S CB -0.741 62.342 63.200 -0.194 0.000 0.810 64 S HN 0.834 nan 8.310 nan 0.000 0.504 65 H N 0.663 119.725 119.070 -0.013 0.000 2.671 65 H HA 0.252 4.807 4.556 -0.001 0.000 0.372 65 H C -0.414 174.781 175.328 -0.222 0.000 1.227 65 H CA -0.059 55.866 56.048 -0.205 0.000 1.426 65 H CB 0.118 29.549 29.762 -0.551 0.000 1.480 65 H HN 0.376 nan 8.280 nan 0.000 0.611 66 H N 1.281 120.093 119.070 -0.431 0.000 2.713 66 H HA 0.106 4.662 4.556 -0.001 0.000 0.294 66 H C -0.832 173.751 175.328 -1.241 0.000 1.366 66 H CA -0.405 54.893 56.048 -1.250 0.000 1.139 66 H CB -0.541 28.730 29.762 -0.817 0.000 1.487 66 H HN 0.516 nan 8.280 nan 0.000 0.504 67 Y N -2.265 117.595 120.300 -0.734 0.000 2.656 67 Y HA 0.476 5.026 4.550 -0.001 0.000 0.334 67 Y C -1.529 174.375 175.900 0.008 0.000 1.179 67 Y CA -2.218 55.653 58.100 -0.382 0.000 1.050 67 Y CB 0.871 39.183 38.460 -0.248 0.000 1.308 67 Y HN 0.079 nan 8.280 nan 0.000 0.456 68 c N 3.607 122.370 118.600 0.272 0.000 2.924 68 c HA 0.434 5.003 4.570 -0.001 0.000 0.400 68 c C -1.487 172.688 174.090 0.142 0.000 1.032 68 c CA -0.608 55.893 56.329 0.286 0.000 1.236 68 c CB 0.446 43.156 42.510 0.333 0.000 1.660 68 c HN 1.000 nan 8.230 nan 0.000 0.510 69 N N 4.401 123.190 118.700 0.147 0.000 2.430 69 N HA 0.351 5.091 4.740 -0.001 0.000 0.265 69 N C 0.552 176.141 175.510 0.131 0.000 1.100 69 N CA 0.028 53.125 53.050 0.079 0.000 0.961 69 N CB 0.724 39.249 38.487 0.063 0.000 1.075 69 N HN 0.867 nan 8.380 nan 0.000 0.478 70 I N 0.716 121.362 120.570 0.126 0.000 3.762 70 I HA 0.192 4.361 4.170 -0.001 0.000 0.333 70 I C 1.011 177.251 176.117 0.206 0.000 1.566 70 I CA -0.525 60.913 61.300 0.231 0.000 1.129 70 I CB 0.219 38.331 38.000 0.188 0.000 1.218 70 I HN 0.167 nan 8.210 nan 0.000 0.456 71 S N 2.657 118.429 115.700 0.120 0.000 2.368 71 S HA -0.228 4.242 4.470 -0.001 0.000 0.226 71 S C 1.525 176.152 174.600 0.044 0.000 1.044 71 S CA 2.397 60.645 58.200 0.080 0.000 1.062 71 S CB -0.458 62.770 63.200 0.046 0.000 0.931 71 S HN 0.795 nan 8.310 nan 0.000 0.440 72 D N 0.264 120.650 120.400 -0.023 0.000 2.348 72 D HA -0.120 4.519 4.640 -0.001 0.000 0.248 72 D C 0.492 176.578 176.300 -0.356 0.000 1.142 72 D CA 0.612 54.512 54.000 -0.166 0.000 0.904 72 D CB -0.461 40.219 40.800 -0.200 0.000 0.901 72 D HN 0.539 nan 8.370 nan 0.000 0.523 73 H N -0.770 118.335 119.070 0.059 0.000 3.078 73 H HA 0.215 4.770 4.556 -0.001 0.000 0.263 73 H C 0.102 175.468 175.328 0.063 0.000 1.177 73 H CA -0.326 55.759 56.048 0.061 0.000 1.128 73 H CB 1.218 31.026 29.762 0.076 0.000 1.623 73 H HN 0.039 nan 8.280 nan 0.000 0.592 74 V N 0.916 120.910 119.914 0.134 0.000 2.567 74 V HA 0.738 4.857 4.120 -0.001 0.000 0.289 74 V C -0.151 175.977 176.094 0.057 0.000 1.049 74 V CA 0.004 62.369 62.300 0.109 0.000 0.969 74 V CB 1.399 33.292 31.823 0.117 0.000 0.995 74 V HN 0.514 nan 8.190 nan 0.000 0.471 75 G N 4.083 112.906 108.800 0.039 0.000 2.617 75 G HA2 0.462 4.422 3.960 -0.001 0.000 0.305 75 G HA3 0.462 4.422 3.960 -0.001 0.000 0.305 75 G C -0.992 173.908 174.900 0.001 0.000 1.436 75 G CA 0.085 45.194 45.100 0.016 0.000 1.036 75 G HN 1.239 nan 8.290 nan 0.000 0.589 76 D N 2.108 122.501 120.400 -0.011 0.000 4.465 76 D HA -0.114 4.526 4.640 -0.001 0.000 0.244 76 D C -0.638 175.641 176.300 -0.035 0.000 1.062 76 D CA 0.574 54.561 54.000 -0.023 0.000 1.227 76 D CB 0.412 41.197 40.800 -0.025 0.000 0.829 76 D HN 0.299 nan 8.370 nan 0.000 0.402 77 P HA -0.128 nan 4.420 nan 0.000 0.226 77 P C 1.110 178.364 177.300 -0.077 0.000 1.146 77 P CA 0.661 63.721 63.100 -0.067 0.000 0.773 77 P CB 0.245 31.911 31.700 -0.058 0.000 0.772 78 S N -0.967 114.698 115.700 -0.059 0.000 2.406 78 S HA -0.015 4.455 4.470 -0.001 0.000 0.228 78 S C 1.122 175.687 174.600 -0.058 0.000 1.020 78 S CA 0.383 58.548 58.200 -0.057 0.000 0.965 78 S CB -0.444 62.726 63.200 -0.050 0.000 0.798 78 S HN 0.297 nan 8.310 nan 0.000 0.488 79 N N 1.682 120.349 118.700 -0.054 0.000 2.515 79 N HA 0.299 5.038 4.740 -0.001 0.000 0.279 79 N C -0.631 174.859 175.510 -0.033 0.000 1.164 79 N CA 0.146 53.175 53.050 -0.034 0.000 0.982 79 N CB 1.225 39.699 38.487 -0.022 0.000 1.170 79 N HN 0.060 nan 8.380 nan 0.000 0.474 80 S N 0.705 116.421 115.700 0.027 0.000 2.654 80 S HA 0.552 5.022 4.470 -0.001 0.000 0.283 80 S C 0.068 174.678 174.600 0.017 0.000 1.180 80 S CA -0.673 57.499 58.200 -0.048 0.000 1.021 80 S CB 1.012 64.191 63.200 -0.034 0.000 1.018 80 S HN 0.269 nan 8.310 nan 0.000 0.532 81 L N 1.451 122.629 121.223 -0.075 0.000 2.334 81 L HA 0.610 4.950 4.340 -0.001 0.000 0.273 81 L C -1.411 175.398 176.870 -0.102 0.000 1.013 81 L CA -0.569 54.304 54.840 0.055 0.000 0.816 81 L CB 1.420 43.583 42.059 0.174 0.000 1.278 81 L HN 0.668 nan 8.230 nan 0.000 0.431 82 W N 1.848 123.200 121.300 0.086 0.000 2.936 82 W HA 0.714 5.373 4.660 -0.001 0.000 0.338 82 W C -0.985 175.693 176.519 0.265 0.000 1.121 82 W CA -0.527 56.907 57.345 0.148 0.000 1.209 82 W CB 1.829 31.349 29.460 0.100 0.000 1.420 82 W HN -0.021 nan 8.180 nan 0.000 0.516 83 V N 2.360 122.585 119.914 0.519 0.000 3.001 83 V HA 0.753 4.872 4.120 -0.001 0.000 0.314 83 V C -0.520 175.719 176.094 0.242 0.000 1.099 83 V CA -1.489 61.060 62.300 0.416 0.000 0.989 83 V CB 2.152 34.087 31.823 0.187 0.000 1.040 83 V HN 0.588 nan 8.190 nan 0.000 0.434 84 R N 1.062 121.552 120.500 -0.016 0.000 2.668 84 R HA 0.921 5.261 4.340 -0.001 0.000 0.272 84 R C -2.305 173.901 176.300 -0.158 0.000 1.019 84 R CA -0.749 55.222 56.100 -0.215 0.000 0.894 84 R CB 2.211 32.126 30.300 -0.642 0.000 1.228 84 R HN 0.368 nan 8.270 nan 0.000 0.460 85 V N 2.079 121.912 119.914 -0.135 0.000 2.760 85 V HA 0.517 4.637 4.120 -0.001 0.000 0.309 85 V C -0.769 175.160 176.094 -0.274 0.000 1.077 85 V CA -0.811 61.308 62.300 -0.301 0.000 0.910 85 V CB 2.061 33.430 31.823 -0.757 0.000 1.008 85 V HN 0.928 nan 8.190 nan 0.000 0.424 86 K N 2.906 123.107 120.400 -0.333 0.000 2.395 86 K HA 0.996 5.316 4.320 -0.001 0.000 0.245 86 K C -0.848 175.610 176.600 -0.236 0.000 1.017 86 K CA -0.860 55.185 56.287 -0.403 0.000 0.852 86 K CB 2.708 34.761 32.500 -0.744 0.000 1.311 86 K HN 0.776 nan 8.250 nan 0.000 0.452 87 A N 1.091 123.802 122.820 -0.182 0.000 2.374 87 A HA 0.640 4.960 4.320 -0.001 0.000 0.317 87 A C -1.195 176.283 177.584 -0.177 0.000 1.094 87 A CA -0.929 51.023 52.037 -0.142 0.000 0.765 87 A CB 1.534 20.442 19.000 -0.154 0.000 1.268 87 A HN 0.764 nan 8.150 nan 0.000 0.438 88 R N 1.123 121.483 120.500 -0.232 0.000 2.686 88 R HA 0.722 5.062 4.340 -0.001 0.000 0.286 88 R C -2.212 173.989 176.300 -0.165 0.000 0.969 88 R CA -0.401 55.596 56.100 -0.172 0.000 0.898 88 R CB 2.035 32.239 30.300 -0.161 0.000 1.183 88 R HN 0.528 nan 8.270 nan 0.000 0.456 89 V N 4.299 124.154 119.914 -0.098 0.000 2.555 89 V HA 0.471 4.591 4.120 -0.001 0.000 0.283 89 V C 0.503 176.565 176.094 -0.054 0.000 1.020 89 V CA 0.277 62.534 62.300 -0.072 0.000 0.883 89 V CB 0.914 32.720 31.823 -0.027 0.000 1.030 89 V HN 1.188 nan 8.190 nan 0.000 0.448 90 G N 4.761 113.527 108.800 -0.057 0.000 2.520 90 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.248 90 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.248 90 G C 0.298 175.169 174.900 -0.048 0.000 1.161 90 G CA 0.610 45.683 45.100 -0.044 0.000 0.946 90 G HN 0.593 nan 8.290 nan 0.000 0.565 91 Q N 0.524 120.300 119.800 -0.040 0.000 2.219 91 Q HA 0.248 4.587 4.340 -0.001 0.000 0.209 91 Q C 0.420 176.394 176.000 -0.043 0.000 0.854 91 Q CA 0.210 55.989 55.803 -0.040 0.000 0.960 91 Q CB 0.597 29.317 28.738 -0.031 0.000 1.116 91 Q HN 0.459 nan 8.270 nan 0.000 0.500 92 K N 0.934 121.306 120.400 -0.045 0.000 2.156 92 K HA 0.394 4.714 4.320 -0.001 0.000 0.254 92 K C -0.395 176.167 176.600 -0.065 0.000 0.950 92 K CA -0.271 55.988 56.287 -0.047 0.000 0.849 92 K CB 1.727 34.207 32.500 -0.034 0.000 1.100 92 K HN -0.018 nan 8.250 nan 0.000 0.434 93 E N 0.381 120.534 120.200 -0.078 0.000 2.359 93 E HA 0.254 4.604 4.350 -0.001 0.000 0.266 93 E C -0.934 175.598 176.600 -0.114 0.000 0.920 93 E CA -0.817 55.515 56.400 -0.113 0.000 0.788 93 E CB 2.163 31.771 29.700 -0.153 0.000 1.279 93 E HN 0.625 nan 8.360 nan 0.000 0.438 94 S N -0.004 115.609 115.700 -0.145 0.000 2.722 94 S HA 0.737 5.207 4.470 -0.001 0.000 0.292 94 S C 0.020 174.482 174.600 -0.229 0.000 1.135 94 S CA -0.648 57.477 58.200 -0.124 0.000 1.003 94 S CB 1.437 64.604 63.200 -0.054 0.000 1.067 94 S HN 0.601 nan 8.310 nan 0.000 0.546 95 A N 0.658 123.380 122.820 -0.163 0.000 2.296 95 A HA 0.533 4.852 4.320 -0.001 0.000 0.264 95 A C -0.758 176.685 177.584 -0.235 0.000 1.097 95 A CA -0.461 51.469 52.037 -0.178 0.000 0.811 95 A CB -0.401 18.562 19.000 -0.062 0.000 1.072 95 A HN 0.785 nan 8.150 nan 0.000 0.495 96 Y N -0.251 119.969 120.300 -0.133 0.000 2.359 96 Y HA 0.385 4.935 4.550 -0.000 0.000 0.330 96 Y C 0.938 176.749 175.900 -0.147 0.000 1.143 96 Y CA 0.633 58.623 58.100 -0.184 0.000 1.318 96 Y CB 0.918 39.220 38.460 -0.263 0.000 1.234 96 Y HN 0.679 nan 8.280 nan 0.000 0.522 97 A N 5.346 128.172 122.820 0.010 0.000 2.391 97 A HA 0.336 4.656 4.320 -0.001 0.000 0.316 97 A C -0.166 177.415 177.584 -0.005 0.000 1.381 97 A CA -0.890 51.139 52.037 -0.013 0.000 0.998 97 A CB -0.322 18.639 19.000 -0.066 0.000 1.147 97 A HN 0.748 nan 8.150 nan 0.000 0.545 98 K N 1.633 122.043 120.400 0.017 0.000 2.270 98 K HA 0.363 4.683 4.320 -0.001 0.000 0.276 98 K C 0.598 177.261 176.600 0.105 0.000 1.023 98 K CA -0.012 56.296 56.287 0.034 0.000 0.955 98 K CB 1.037 33.559 32.500 0.036 0.000 0.975 98 K HN 0.766 nan 8.250 nan 0.000 0.471 99 S N 1.185 116.993 115.700 0.180 0.000 2.722 99 S HA 0.210 4.680 4.470 -0.001 0.000 0.292 99 S C -0.111 174.675 174.600 0.310 0.000 1.135 99 S CA -0.921 57.396 58.200 0.194 0.000 1.003 99 S CB 1.181 64.476 63.200 0.159 0.000 1.067 99 S HN 0.639 nan 8.310 nan 0.000 0.546 100 E N 0.565 120.889 120.200 0.206 0.000 2.385 100 E HA 0.320 4.670 4.350 -0.001 0.000 0.254 100 E C -0.128 176.367 176.600 -0.175 0.000 1.228 100 E CA -0.835 55.681 56.400 0.192 0.000 0.956 100 E CB 0.304 30.070 29.700 0.110 0.000 1.116 100 E HN 0.767 nan 8.360 nan 0.000 0.507 101 E N -0.260 119.506 120.200 -0.725 0.000 2.422 101 E HA 0.106 4.455 4.350 -0.001 0.000 0.260 101 E C -1.449 174.887 176.600 -0.440 0.000 1.108 101 E CA -0.235 55.394 56.400 -1.285 0.000 0.943 101 E CB 0.456 29.475 29.700 -1.134 0.000 0.961 101 E HN 0.372 nan 8.360 nan 0.000 0.443 102 F N 2.694 122.296 119.950 -0.581 0.000 2.585 102 F HA 0.571 5.098 4.527 -0.000 0.000 0.319 102 F C -0.441 175.229 175.800 -0.216 0.000 1.165 102 F CA -0.335 57.498 58.000 -0.278 0.000 0.949 102 F CB 1.226 40.119 39.000 -0.178 0.000 1.218 102 F HN 0.477 nan 8.300 nan 0.000 0.453 103 A N 4.128 126.565 122.820 -0.639 0.000 2.164 103 A HA 0.617 4.937 4.320 -0.001 0.000 0.218 103 A C -0.722 176.432 177.584 -0.716 0.000 2.050 103 A CA 0.500 52.202 52.037 -0.559 0.000 0.910 103 A CB -0.147 18.689 19.000 -0.273 0.000 1.391 103 A HN 0.608 nan 8.150 nan 0.000 0.614 104 V N 0.620 120.233 119.914 -0.501 0.000 2.513 104 V HA 0.536 4.656 4.120 -0.001 0.000 0.299 104 V C 0.683 176.672 176.094 -0.175 0.000 1.035 104 V CA -0.490 61.613 62.300 -0.329 0.000 0.889 104 V CB 1.385 33.117 31.823 -0.153 0.000 0.988 104 V HN 0.660 nan 8.190 nan 0.000 0.440 105 S N 0.000 115.670 115.700 -0.050 0.000 2.498 105 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 105 S CA 0.000 58.301 58.200 0.169 0.000 1.107 105 S CB 0.000 63.277 63.200 0.129 0.000 0.593 105 S HN 0.000 nan 8.310 nan 0.000 0.517