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 1x1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA 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 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 Q N 0.326 120.105 119.800 -0.036 0.000 2.407 2 Q HA -0.106 4.234 4.340 0.000 0.000 0.323 2 Q C -0.648 175.324 176.000 -0.046 0.000 1.421 2 Q CA 0.431 56.215 55.803 -0.031 0.000 0.799 2 Q CB -1.726 27.003 28.738 -0.015 0.000 1.073 2 Q HN 0.649 nan 8.270 nan 0.000 0.345 3 V N 3.113 122.989 119.914 -0.063 0.000 2.572 3 V HA 0.170 4.290 4.120 0.000 0.000 0.291 3 V C 0.751 176.800 176.094 -0.075 0.000 1.039 3 V CA 0.519 62.763 62.300 -0.094 0.000 1.055 3 V CB 0.736 32.492 31.823 -0.111 0.000 0.969 3 V HN 0.394 nan 8.190 nan 0.000 0.482 4 I N 6.206 126.725 120.570 -0.086 0.000 2.354 4 I HA 0.394 4.565 4.170 0.000 0.000 0.286 4 I C 0.142 176.246 176.117 -0.020 0.000 1.007 4 I CA -0.225 61.054 61.300 -0.035 0.000 1.167 4 I CB 1.172 39.156 38.000 -0.027 0.000 1.320 4 I HN 0.802 nan 8.210 nan 0.000 0.458 5 N N 3.577 122.266 118.700 -0.018 0.000 2.475 5 N HA 0.039 4.779 4.740 0.000 0.000 0.272 5 N C -0.350 175.131 175.510 -0.048 0.000 1.482 5 N CA -0.435 52.614 53.050 -0.001 0.000 0.863 5 N CB 0.316 38.751 38.487 -0.087 0.000 1.400 5 N HN 0.488 nan 8.380 nan 0.000 0.489 6 T N -3.293 111.241 114.554 -0.032 0.000 2.943 6 T HA 0.484 4.834 4.350 0.000 0.000 0.284 6 T C 0.959 175.639 174.700 -0.034 0.000 1.015 6 T CA -0.585 61.472 62.100 -0.072 0.000 1.042 6 T CB 0.731 69.607 68.868 0.014 0.000 1.055 6 T HN -0.139 nan 8.240 nan 0.000 0.500 7 F N 0.801 120.795 119.950 0.073 0.000 2.091 7 F HA -0.075 4.452 4.527 0.000 0.000 0.299 7 F C 2.375 178.218 175.800 0.072 0.000 1.103 7 F CA 1.626 59.670 58.000 0.073 0.000 1.228 7 F CB -0.491 38.544 39.000 0.060 0.000 0.984 7 F HN 0.616 nan 8.300 nan 0.000 0.477 8 D N -0.671 119.882 120.400 0.255 0.000 2.234 8 D HA -0.035 4.605 4.640 0.000 0.000 0.205 8 D C 2.469 178.852 176.300 0.137 0.000 0.962 8 D CA 1.190 55.289 54.000 0.166 0.000 0.855 8 D CB -0.552 40.324 40.800 0.126 0.000 0.951 8 D HN 0.362 nan 8.370 nan 0.000 0.500 9 G N 1.061 109.938 108.800 0.127 0.000 2.404 9 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 9 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 9 G C 1.850 176.847 174.900 0.161 0.000 1.174 9 G CA 0.462 45.638 45.100 0.128 0.000 0.780 9 G HN 0.187 nan 8.290 nan 0.000 0.537 10 V N 1.498 121.491 119.914 0.132 0.000 2.453 10 V HA -0.041 4.079 4.120 0.000 0.000 0.247 10 V C 3.282 179.452 176.094 0.125 0.000 1.048 10 V CA 1.789 64.153 62.300 0.108 0.000 1.049 10 V CB -0.701 31.151 31.823 0.050 0.000 0.672 10 V HN 0.469 nan 8.190 nan 0.000 0.457 11 A N 0.196 123.103 122.820 0.145 0.000 1.877 11 A HA -0.254 4.066 4.320 0.000 0.000 0.216 11 A C 2.017 179.670 177.584 0.115 0.000 1.186 11 A CA 2.106 54.230 52.037 0.144 0.000 0.620 11 A CB -0.670 18.426 19.000 0.160 0.000 0.822 11 A HN 0.515 nan 8.150 nan 0.000 0.443 12 D N -1.650 118.816 120.400 0.110 0.000 2.097 12 D HA -0.165 4.475 4.640 0.000 0.000 0.195 12 D C 1.733 178.058 176.300 0.042 0.000 0.989 12 D CA 1.584 55.618 54.000 0.056 0.000 0.827 12 D CB -0.547 40.291 40.800 0.063 0.000 0.966 12 D HN 0.549 nan 8.370 nan 0.000 0.456 13 Y N 1.309 121.627 120.300 0.030 0.000 2.128 13 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 13 Y C 2.334 178.243 175.900 0.015 0.000 1.154 13 Y CA 1.240 59.403 58.100 0.105 0.000 1.149 13 Y CB -0.438 38.112 38.460 0.151 0.000 0.976 13 Y HN -0.070 nan 8.280 nan 0.000 0.505 14 L N -0.284 121.063 121.223 0.207 0.000 2.042 14 L HA -0.306 4.034 4.340 0.000 0.000 0.210 14 L C 2.420 179.233 176.870 -0.094 0.000 1.076 14 L CA 1.752 56.637 54.840 0.073 0.000 0.749 14 L CB -0.524 41.559 42.059 0.040 0.000 0.893 14 L HN 0.348 nan 8.230 nan 0.000 0.432 15 Q N -1.351 118.396 119.800 -0.088 0.000 2.245 15 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 15 Q C 2.005 177.762 176.000 -0.405 0.000 0.955 15 Q CA 1.542 57.237 55.803 -0.181 0.000 0.870 15 Q CB 0.084 28.784 28.738 -0.063 0.000 0.945 15 Q HN 0.496 nan 8.270 nan 0.000 0.461 16 T N -0.484 113.745 114.554 -0.542 0.000 3.009 16 T HA -0.018 4.332 4.350 0.000 0.000 0.258 16 T C 0.583 174.560 174.700 -1.205 0.000 1.063 16 T CA 0.820 62.366 62.100 -0.923 0.000 1.139 16 T CB 0.043 68.202 68.868 -1.181 0.000 0.890 16 T HN 0.266 nan 8.240 nan 0.000 0.471 17 Y N -0.585 119.438 120.300 -0.462 0.000 2.527 17 Y HA 0.374 4.924 4.550 0.000 0.000 0.247 17 Y C 0.537 176.271 175.900 -0.275 0.000 1.138 17 Y CA -1.322 56.531 58.100 -0.412 0.000 1.228 17 Y CB -0.608 37.567 38.460 -0.475 0.000 1.252 17 Y HN 0.347 nan 8.280 nan 0.000 0.531 18 H N 1.076 119.871 119.070 -0.458 0.000 2.713 18 H HA -0.215 4.341 4.556 0.000 0.000 0.311 18 H C -0.207 175.105 175.328 -0.028 0.000 1.175 18 H CA 0.906 56.523 56.048 -0.720 0.000 1.143 18 H CB -1.137 28.236 29.762 -0.649 0.000 1.434 18 H HN 0.492 nan 8.280 nan 0.000 0.418 19 K N -1.048 119.477 120.400 0.209 0.000 2.642 19 K HA 0.482 4.802 4.320 0.000 0.000 0.290 19 K C -1.092 175.648 176.600 0.234 0.000 1.006 19 K CA -1.066 55.381 56.287 0.267 0.000 0.869 19 K CB 1.432 34.088 32.500 0.260 0.000 1.499 19 K HN -0.012 nan 8.250 nan 0.000 0.403 20 L N 0.975 122.243 121.223 0.076 0.000 2.466 20 L HA 0.372 4.712 4.340 0.000 0.000 0.257 20 L C -2.015 174.771 176.870 -0.141 0.000 1.189 20 L CA -1.909 52.874 54.840 -0.096 0.000 0.813 20 L CB 0.396 42.334 42.059 -0.203 0.000 1.118 20 L HN 0.519 nan 8.230 nan 0.000 0.471 21 P HA 0.031 nan 4.420 nan 0.000 0.272 21 P C -0.357 176.861 177.300 -0.135 0.000 1.240 21 P CA -0.288 62.403 63.100 -0.682 0.000 0.791 21 P CB 0.460 31.823 31.700 -0.562 0.000 0.978 22 D N 0.095 120.420 120.400 -0.126 0.000 2.350 22 D HA -0.109 4.531 4.640 0.000 0.000 0.216 22 D C 0.867 177.133 176.300 -0.057 0.000 0.968 22 D CA 1.083 55.058 54.000 -0.041 0.000 0.894 22 D CB -0.791 39.989 40.800 -0.034 0.000 0.909 22 D HN 0.514 nan 8.370 nan 0.000 0.520 23 N N -0.843 117.782 118.700 -0.125 0.000 2.362 23 N HA -0.070 4.670 4.740 0.000 0.000 0.204 23 N C -0.578 174.699 175.510 -0.388 0.000 1.166 23 N CA 0.007 52.913 53.050 -0.240 0.000 0.831 23 N CB -0.183 38.122 38.487 -0.304 0.000 1.008 23 N HN 0.049 nan 8.380 nan 0.000 0.472 24 Y N 0.911 121.162 120.300 -0.083 0.000 2.393 24 Y HA 0.526 5.076 4.550 0.000 0.000 0.341 24 Y C 0.132 176.000 175.900 -0.054 0.000 0.988 24 Y CA -1.449 56.609 58.100 -0.070 0.000 1.078 24 Y CB 1.419 39.850 38.460 -0.049 0.000 1.203 24 Y HN 0.038 nan 8.280 nan 0.000 0.453 25 I N -0.506 120.112 120.570 0.080 0.000 2.722 25 I HA 0.643 4.813 4.170 0.000 0.000 0.295 25 I C -0.172 175.957 176.117 0.021 0.000 1.161 25 I CA -1.065 60.253 61.300 0.031 0.000 1.032 25 I CB 2.247 40.225 38.000 -0.036 0.000 1.244 25 I HN 0.582 nan 8.210 nan 0.000 0.421 26 T N 1.099 115.680 114.554 0.046 0.000 2.748 26 T HA 0.280 4.630 4.350 0.000 0.000 0.304 26 T C 0.831 175.554 174.700 0.038 0.000 1.041 26 T CA -0.243 61.891 62.100 0.056 0.000 1.033 26 T CB 1.057 69.971 68.868 0.077 0.000 0.995 26 T HN 0.835 nan 8.240 nan 0.000 0.536 27 K N 0.427 120.880 120.400 0.088 0.000 2.103 27 K HA -0.110 4.210 4.320 0.000 0.000 0.207 27 K C 2.694 179.437 176.600 0.238 0.000 1.048 27 K CA 1.437 57.844 56.287 0.200 0.000 0.930 27 K CB -0.459 32.212 32.500 0.285 0.000 0.716 27 K HN 0.629 nan 8.250 nan 0.000 0.444 28 S N 1.190 116.983 115.700 0.155 0.000 2.368 28 S HA -0.166 4.304 4.470 0.000 0.000 0.224 28 S C 1.778 176.448 174.600 0.116 0.000 1.029 28 S CA 1.270 59.548 58.200 0.129 0.000 0.988 28 S CB -0.070 63.185 63.200 0.092 0.000 0.838 28 S HN 0.271 nan 8.310 nan 0.000 0.462 29 E N 0.867 121.121 120.200 0.089 0.000 2.106 29 E HA -0.017 4.333 4.350 0.000 0.000 0.192 29 E C 2.434 179.079 176.600 0.074 0.000 0.984 29 E CA 0.930 57.370 56.400 0.067 0.000 0.806 29 E CB -0.329 29.397 29.700 0.044 0.000 0.750 29 E HN 0.646 nan 8.360 nan 0.000 0.458 30 A N 1.251 124.115 122.820 0.074 0.000 1.902 30 A HA -0.280 4.041 4.320 0.000 0.000 0.217 30 A C 2.118 179.865 177.584 0.271 0.000 1.181 30 A CA 1.618 53.702 52.037 0.079 0.000 0.623 30 A CB -0.470 18.442 19.000 -0.147 0.000 0.818 30 A HN 0.171 nan 8.150 nan 0.000 0.443 31 Q N -0.721 119.271 119.800 0.320 0.000 2.050 31 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 31 Q C 2.181 178.271 176.000 0.149 0.000 0.980 31 Q CA 1.615 57.571 55.803 0.254 0.000 0.840 31 Q CB -0.375 28.477 28.738 0.190 0.000 0.898 31 Q HN 0.635 nan 8.270 nan 0.000 0.424 32 A N 0.014 122.903 122.820 0.115 0.000 2.131 32 A HA -0.119 4.201 4.320 0.000 0.000 0.220 32 A C 1.661 179.289 177.584 0.073 0.000 1.158 32 A CA 0.965 53.049 52.037 0.078 0.000 0.665 32 A CB -0.388 18.650 19.000 0.064 0.000 0.795 32 A HN 0.428 nan 8.150 nan 0.000 0.460 33 L N -1.890 119.388 121.223 0.091 0.000 2.607 33 L HA 0.267 4.607 4.340 0.000 0.000 0.228 33 L C 1.472 178.398 176.870 0.093 0.000 1.123 33 L CA 0.530 55.416 54.840 0.076 0.000 0.890 33 L CB 0.088 42.184 42.059 0.063 0.000 1.103 33 L HN 0.545 nan 8.230 nan 0.000 0.468 34 G N -0.986 107.884 108.800 0.116 0.000 2.138 34 G HA2 -0.274 3.686 3.960 0.000 0.000 0.193 34 G HA3 -0.274 3.686 3.960 0.000 0.000 0.193 34 G C -0.332 174.666 174.900 0.163 0.000 0.998 34 G CA -0.516 44.648 45.100 0.107 0.000 0.668 34 G HN 0.262 nan 8.290 nan 0.000 0.516 35 W N 1.303 122.607 121.300 0.006 0.000 2.304 35 W HA 0.561 5.221 4.660 0.000 0.000 0.313 35 W C -0.251 176.277 176.519 0.015 0.000 1.323 35 W CA -0.631 56.717 57.345 0.005 0.000 1.223 35 W CB 1.078 30.538 29.460 0.000 0.000 1.237 35 W HN 0.286 nan 8.180 nan 0.000 0.535 36 V N 9.302 128.952 119.914 -0.440 0.000 2.340 36 V HA 0.261 4.382 4.120 0.000 0.000 0.277 36 V C 1.098 176.750 176.094 -0.737 0.000 1.017 36 V CA -0.125 61.866 62.300 -0.516 0.000 0.820 36 V CB 0.220 31.922 31.823 -0.201 0.000 1.028 36 V HN 0.887 nan 8.190 nan 0.000 0.436 37 A N 3.966 126.034 122.820 -1.253 0.000 1.929 37 A HA -0.233 4.087 4.320 0.000 0.000 0.221 37 A C 2.298 179.820 177.584 -0.103 0.000 1.211 37 A CA 2.776 54.341 52.037 -0.787 0.000 0.657 37 A CB -0.527 18.058 19.000 -0.691 0.000 0.827 37 A HN 1.111 nan 8.150 nan 0.000 0.462 38 S N -1.278 114.367 115.700 -0.092 0.000 2.547 38 S HA -0.022 4.448 4.470 0.000 0.000 0.235 38 S C 1.486 176.222 174.600 0.226 0.000 0.980 38 S CA 1.151 59.404 58.200 0.089 0.000 0.941 38 S CB -0.044 63.159 63.200 0.004 0.000 0.763 38 S HN 0.549 nan 8.310 nan 0.000 0.532 39 K N 0.657 121.116 120.400 0.098 0.000 2.352 39 K HA 0.220 4.540 4.320 0.000 0.000 0.194 39 K C 1.357 177.896 176.600 -0.100 0.000 1.038 39 K CA 0.626 56.949 56.287 0.061 0.000 1.023 39 K CB -0.367 32.127 32.500 -0.010 0.000 0.840 39 K HN 0.524 nan 8.250 nan 0.000 0.519 40 G N 4.022 112.757 108.800 -0.108 0.000 2.249 40 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 40 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 40 G C 0.254 175.054 174.900 -0.166 0.000 1.036 40 G CA 0.738 45.572 45.100 -0.443 0.000 0.824 40 G HN 0.461 nan 8.290 nan 0.000 0.504 41 N N -0.275 118.470 118.700 0.074 0.000 2.276 41 N HA 0.185 4.925 4.740 0.000 0.000 0.212 41 N C 1.744 177.389 175.510 0.226 0.000 1.127 41 N CA 0.291 53.408 53.050 0.112 0.000 0.834 41 N CB 0.120 38.658 38.487 0.085 0.000 1.014 41 N HN 0.433 nan 8.380 nan 0.000 0.491 42 L N 1.143 122.551 121.223 0.308 0.000 2.043 42 L HA -0.064 4.276 4.340 0.000 0.000 0.212 42 L C 2.252 179.147 176.870 0.041 0.000 1.075 42 L CA 1.986 56.857 54.840 0.052 0.000 0.752 42 L CB -0.931 40.928 42.059 -0.334 0.000 0.891 42 L HN 0.291 nan 8.230 nan 0.000 0.432 43 A N -1.242 121.637 122.820 0.098 0.000 2.015 43 A HA -0.173 4.148 4.320 0.000 0.000 0.219 43 A C 1.920 179.515 177.584 0.018 0.000 1.163 43 A CA 1.669 53.735 52.037 0.049 0.000 0.646 43 A CB -0.648 18.361 19.000 0.015 0.000 0.806 43 A HN 0.567 nan 8.150 nan 0.000 0.448 44 D N -0.305 120.113 120.400 0.031 0.000 2.149 44 D HA -0.085 4.555 4.640 0.000 0.000 0.201 44 D C 2.047 178.364 176.300 0.029 0.000 0.972 44 D CA 1.868 55.881 54.000 0.022 0.000 0.835 44 D CB -0.267 40.548 40.800 0.024 0.000 0.966 44 D HN 0.488 nan 8.370 nan 0.000 0.476 45 V N -2.324 117.620 119.914 0.049 0.000 3.506 45 V HA 0.548 4.668 4.120 0.000 0.000 0.263 45 V C 0.790 176.898 176.094 0.023 0.000 1.203 45 V CA 0.517 62.846 62.300 0.048 0.000 1.133 45 V CB -0.030 31.847 31.823 0.091 0.000 0.802 45 V HN 0.083 nan 8.190 nan 0.000 0.459 46 A N 0.401 123.221 122.820 0.001 0.000 3.399 46 A HA 0.674 4.994 4.320 0.000 0.000 0.262 46 A C -2.953 174.610 177.584 -0.036 0.000 1.145 46 A CA -0.971 51.050 52.037 -0.027 0.000 0.916 46 A CB 0.088 19.054 19.000 -0.057 0.000 1.360 46 A HN 0.331 nan 8.150 nan 0.000 0.628 47 P HA 0.239 nan 4.420 nan 0.000 0.263 47 P C 1.292 178.563 177.300 -0.048 0.000 1.175 47 P CA 2.434 65.515 63.100 -0.031 0.000 0.761 47 P CB 0.662 32.345 31.700 -0.028 0.000 0.794 48 G N 1.038 109.805 108.800 -0.054 0.000 2.189 48 G HA2 -0.232 3.728 3.960 0.000 0.000 0.267 48 G HA3 -0.232 3.728 3.960 0.000 0.000 0.267 48 G C 0.173 175.004 174.900 -0.114 0.000 0.975 48 G CA 0.074 45.126 45.100 -0.079 0.000 0.644 48 G HN 0.489 nan 8.290 nan 0.000 0.537 49 K N 0.273 120.611 120.400 -0.103 0.000 2.123 49 K HA 0.807 5.127 4.320 0.000 0.000 0.248 49 K C -0.102 176.382 176.600 -0.194 0.000 0.969 49 K CA -0.383 55.799 56.287 -0.175 0.000 0.882 49 K CB 1.769 34.174 32.500 -0.157 0.000 1.080 49 K HN 0.155 nan 8.250 nan 0.000 0.441 50 S N 0.651 116.149 115.700 -0.337 0.000 2.569 50 S HA 0.462 4.932 4.470 0.000 0.000 0.280 50 S C -0.304 174.134 174.600 -0.270 0.000 1.111 50 S CA -0.832 57.146 58.200 -0.370 0.000 0.887 50 S CB 1.294 64.273 63.200 -0.367 0.000 1.095 50 S HN 0.317 nan 8.310 nan 0.000 0.476 51 I N 2.474 122.854 120.570 -0.317 0.000 2.556 51 I HA 0.504 4.674 4.170 0.000 0.000 0.284 51 I C 0.918 177.112 176.117 0.129 0.000 1.114 51 I CA 0.764 61.958 61.300 -0.177 0.000 1.418 51 I CB -0.070 37.765 38.000 -0.276 0.000 1.394 51 I HN 0.852 nan 8.210 nan 0.000 0.552 52 G N 2.702 111.611 108.800 0.183 0.000 2.556 52 G HA2 0.506 4.466 3.960 0.000 0.000 0.294 52 G HA3 0.506 4.466 3.960 0.000 0.000 0.294 52 G C -0.012 174.970 174.900 0.137 0.000 1.516 52 G CA 0.128 45.337 45.100 0.183 0.000 0.824 52 G HN 0.941 nan 8.290 nan 0.000 0.535 53 G N -0.035 108.853 108.800 0.147 0.000 2.201 53 G HA2 -0.195 3.765 3.960 0.000 0.000 0.212 53 G HA3 -0.195 3.765 3.960 0.000 0.000 0.212 53 G C -0.039 174.936 174.900 0.126 0.000 0.994 53 G CA 0.350 45.558 45.100 0.180 0.000 0.644 53 G HN 0.799 nan 8.290 nan 0.000 0.508 54 D N 0.547 121.014 120.400 0.113 0.000 2.339 54 D HA 0.383 5.023 4.640 0.000 0.000 0.245 54 D C 1.181 177.531 176.300 0.083 0.000 1.115 54 D CA -0.159 53.899 54.000 0.097 0.000 0.917 54 D CB 1.119 41.988 40.800 0.115 0.000 1.192 54 D HN 0.282 nan 8.370 nan 0.000 0.428 55 I N 1.535 122.144 120.570 0.064 0.000 2.710 55 I HA -0.111 4.060 4.170 0.000 0.000 0.286 55 I C 0.270 176.464 176.117 0.128 0.000 1.181 55 I CA 0.273 61.607 61.300 0.057 0.000 1.430 55 I CB 0.194 38.207 38.000 0.021 0.000 1.367 55 I HN 0.175 nan 8.210 nan 0.000 0.577 56 F N 5.823 125.766 119.950 -0.013 0.000 2.388 56 F HA 0.279 4.806 4.527 0.000 0.000 0.358 56 F C 1.039 176.823 175.800 -0.026 0.000 1.122 56 F CA -0.372 57.618 58.000 -0.016 0.000 1.056 56 F CB 1.275 40.282 39.000 0.011 0.000 1.155 56 F HN 0.370 nan 8.300 nan 0.000 0.461 57 S N 3.925 119.287 115.700 -0.563 0.000 2.603 57 S HA -0.090 4.380 4.470 0.000 0.000 0.220 57 S C 0.487 174.668 174.600 -0.698 0.000 0.967 57 S CA 0.386 58.294 58.200 -0.488 0.000 0.920 57 S CB -0.848 62.160 63.200 -0.320 0.000 0.773 57 S HN 0.768 nan 8.310 nan 0.000 0.529 58 N N 1.783 119.609 118.700 -1.456 0.000 2.669 58 N HA -0.202 4.538 4.740 0.000 0.000 0.266 58 N C 0.492 175.672 175.510 -0.551 0.000 1.024 58 N CA 0.260 52.677 53.050 -1.055 0.000 0.766 58 N CB -0.860 37.253 38.487 -0.624 0.000 0.898 58 N HN 0.449 nan 8.380 nan 0.000 0.548 59 R N 0.174 120.370 120.500 -0.506 0.000 2.189 59 R HA -0.006 4.335 4.340 0.000 0.000 0.223 59 R C 0.936 177.125 176.300 -0.185 0.000 1.092 59 R CA 1.018 56.944 56.100 -0.289 0.000 0.989 59 R CB 0.118 30.264 30.300 -0.258 0.000 0.876 59 R HN 0.398 nan 8.270 nan 0.000 0.457 60 E N -0.498 119.608 120.200 -0.157 0.000 2.472 60 E HA 0.074 4.424 4.350 0.000 0.000 0.196 60 E C 0.897 177.438 176.600 -0.099 0.000 1.033 60 E CA 0.514 56.864 56.400 -0.083 0.000 0.886 60 E CB 0.960 30.656 29.700 -0.007 0.000 0.944 60 E HN 0.447 nan 8.360 nan 0.000 0.492 61 G N 2.545 111.247 108.800 -0.163 0.000 2.179 61 G HA2 -0.365 3.595 3.960 0.000 0.000 0.257 61 G HA3 -0.365 3.595 3.960 0.000 0.000 0.257 61 G C 0.948 175.736 174.900 -0.186 0.000 1.010 61 G CA 0.947 45.945 45.100 -0.170 0.000 0.736 61 G HN 0.286 nan 8.290 nan 0.000 0.513 62 K N -0.977 119.293 120.400 -0.217 0.000 2.217 62 K HA 0.196 4.516 4.320 0.000 0.000 0.202 62 K C 1.380 177.696 176.600 -0.473 0.000 1.051 62 K CA 0.476 56.621 56.287 -0.237 0.000 0.952 62 K CB 0.107 32.566 32.500 -0.067 0.000 0.736 62 K HN 0.446 nan 8.250 nan 0.000 0.453 63 L N 2.832 123.625 121.223 -0.717 0.000 2.379 63 L HA 0.235 4.575 4.340 0.000 0.000 0.269 63 L C -2.116 174.465 176.870 -0.481 0.000 1.084 63 L CA -2.357 51.907 54.840 -0.960 0.000 0.802 63 L CB 0.642 41.719 42.059 -1.637 0.000 1.175 63 L HN -0.065 nan 8.230 nan 0.000 0.448 64 P HA 0.057 nan 4.420 nan 0.000 0.266 64 P C -0.281 177.138 177.300 0.198 0.000 1.215 64 P CA -0.050 63.070 63.100 0.033 0.000 0.763 64 P CB 0.746 32.533 31.700 0.145 0.000 0.806 65 G N 2.834 111.699 108.800 0.107 0.000 2.451 65 G HA2 0.583 4.543 3.960 0.000 0.000 0.303 65 G HA3 0.583 4.543 3.960 0.000 0.000 0.303 65 G C -0.920 174.030 174.900 0.082 0.000 1.166 65 G CA -0.484 44.699 45.100 0.138 0.000 0.884 65 G HN 0.613 nan 8.290 nan 0.000 0.514 66 K N -0.175 120.255 120.400 0.049 0.000 2.598 66 K HA 0.320 4.640 4.320 0.000 0.000 0.271 66 K C -0.577 176.009 176.600 -0.023 0.000 0.947 66 K CA -0.625 55.666 56.287 0.006 0.000 0.854 66 K CB 1.407 33.904 32.500 -0.005 0.000 1.401 66 K HN 0.491 nan 8.250 nan 0.000 0.415 67 S N 1.037 116.722 115.700 -0.025 0.000 2.544 67 S HA 0.276 4.746 4.470 0.000 0.000 0.290 67 S C 1.099 175.667 174.600 -0.053 0.000 1.276 67 S CA 1.298 59.478 58.200 -0.034 0.000 1.075 67 S CB 0.601 63.786 63.200 -0.026 0.000 0.849 67 S HN 0.965 nan 8.310 nan 0.000 0.494 68 G N 2.722 111.485 108.800 -0.062 0.000 2.225 68 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 68 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 68 G C 0.144 174.966 174.900 -0.129 0.000 0.988 68 G CA 0.324 45.375 45.100 -0.081 0.000 0.625 68 G HN 0.755 nan 8.290 nan 0.000 0.527 69 R N 1.426 121.836 120.500 -0.151 0.000 2.254 69 R HA 0.558 4.898 4.340 0.000 0.000 0.318 69 R C 0.022 176.158 176.300 -0.274 0.000 1.031 69 R CA 0.491 56.432 56.100 -0.264 0.000 0.905 69 R CB 0.591 30.715 30.300 -0.294 0.000 1.050 69 R HN 0.335 nan 8.270 nan 0.000 0.456 70 T N 0.804 115.143 114.554 -0.359 0.000 2.863 70 T HA 0.454 4.804 4.350 0.000 0.000 0.285 70 T C -0.743 173.719 174.700 -0.396 0.000 1.009 70 T CA -0.765 61.180 62.100 -0.258 0.000 0.989 70 T CB 0.937 69.708 68.868 -0.162 0.000 1.004 70 T HN 0.553 nan 8.240 nan 0.000 0.455 71 W N 1.220 122.438 121.300 -0.137 0.000 2.516 71 W HA 0.731 5.391 4.660 0.000 0.000 0.343 71 W C 0.752 177.169 176.519 -0.169 0.000 1.094 71 W CA -0.932 56.331 57.345 -0.136 0.000 1.250 71 W CB 1.530 31.026 29.460 0.060 0.000 1.308 71 W HN 0.541 nan 8.180 nan 0.000 0.588 72 R N 1.047 121.465 120.500 -0.136 0.000 2.836 72 R HA 0.467 4.807 4.340 0.000 0.000 0.269 72 R C -0.854 175.270 176.300 -0.294 0.000 1.010 72 R CA -1.115 54.793 56.100 -0.320 0.000 0.930 72 R CB 2.696 32.555 30.300 -0.735 0.000 1.218 72 R HN 0.642 nan 8.270 nan 0.000 0.473 73 E N 0.315 120.488 120.200 -0.045 0.000 2.392 73 E HA 0.829 5.179 4.350 0.000 0.000 0.269 73 E C -1.685 175.024 176.600 0.181 0.000 0.924 73 E CA -1.259 55.190 56.400 0.083 0.000 0.784 73 E CB 2.312 32.060 29.700 0.081 0.000 1.292 73 E HN 0.561 nan 8.360 nan 0.000 0.447 74 A N 1.613 124.537 122.820 0.172 0.000 2.540 74 A HA 0.439 4.759 4.320 0.000 0.000 0.297 74 A C -1.637 176.028 177.584 0.135 0.000 1.056 74 A CA -0.942 51.149 52.037 0.089 0.000 0.700 74 A CB 1.379 20.247 19.000 -0.220 0.000 1.280 74 A HN 0.617 nan 8.150 nan 0.000 0.398 75 D N 1.255 121.776 120.400 0.201 0.000 2.443 75 D HA 0.418 5.058 4.640 0.000 0.000 0.239 75 D C 0.045 176.446 176.300 0.169 0.000 1.136 75 D CA 0.724 54.819 54.000 0.158 0.000 0.879 75 D CB 0.547 41.400 40.800 0.087 0.000 1.195 75 D HN 0.310 nan 8.370 nan 0.000 0.443 76 I N 2.533 123.108 120.570 0.009 0.000 2.569 76 I HA 0.192 4.362 4.170 0.000 0.000 0.296 76 I C 0.390 176.412 176.117 -0.157 0.000 1.028 76 I CA -0.568 60.624 61.300 -0.180 0.000 1.082 76 I CB 1.644 39.217 38.000 -0.710 0.000 1.264 76 I HN 0.383 nan 8.210 nan 0.000 0.429 77 N N 2.684 121.295 118.700 -0.148 0.000 2.800 77 N HA -0.290 4.450 4.740 0.000 0.000 0.250 77 N C -0.455 175.039 175.510 -0.027 0.000 1.078 77 N CA 0.797 53.789 53.050 -0.096 0.000 0.804 77 N CB -1.665 36.759 38.487 -0.104 0.000 1.135 77 N HN 0.666 nan 8.380 nan 0.000 0.565 78 Y N 1.241 121.483 120.300 -0.096 0.000 2.304 78 Y HA 0.437 4.987 4.550 0.000 0.000 0.328 78 Y C 1.805 177.642 175.900 -0.104 0.000 1.123 78 Y CA 1.017 59.069 58.100 -0.081 0.000 1.218 78 Y CB 0.906 39.322 38.460 -0.074 0.000 1.207 78 Y HN 0.173 nan 8.280 nan 0.000 0.495 79 T N -0.399 113.636 114.554 -0.865 0.000 3.280 79 T HA 0.354 4.704 4.350 0.000 0.000 0.256 79 T C 0.095 174.320 174.700 -0.793 0.000 0.995 79 T CA 0.490 62.243 62.100 -0.579 0.000 1.144 79 T CB -0.395 68.270 68.868 -0.338 0.000 1.140 79 T HN 0.713 nan 8.240 nan 0.000 0.423 80 S N -0.720 114.390 115.700 -0.984 0.000 2.611 80 S HA 0.693 5.163 4.470 0.000 0.000 0.268 80 S C 0.392 174.767 174.600 -0.375 0.000 1.156 80 S CA -0.029 57.839 58.200 -0.555 0.000 0.817 80 S CB 1.130 64.184 63.200 -0.244 0.000 1.122 80 S HN 1.819 nan 8.310 nan 0.000 0.466 81 G N 0.492 109.228 108.800 -0.107 0.000 2.512 81 G HA2 -0.048 3.912 3.960 0.000 0.000 0.240 81 G HA3 -0.048 3.912 3.960 0.000 0.000 0.240 81 G C -0.705 174.200 174.900 0.007 0.000 1.246 81 G CA -0.193 44.825 45.100 -0.137 0.000 0.919 81 G HN 1.134 nan 8.290 nan 0.000 0.577 82 F N 2.102 122.183 119.950 0.218 0.000 2.410 82 F HA 0.548 5.075 4.527 0.000 0.000 0.334 82 F C 1.779 177.777 175.800 0.329 0.000 1.134 82 F CA -0.261 57.890 58.000 0.251 0.000 1.227 82 F CB 0.623 39.709 39.000 0.142 0.000 1.194 82 F HN 0.393 nan 8.300 nan 0.000 0.571 83 R N 1.835 122.626 120.500 0.485 0.000 2.623 83 R HA 0.061 4.401 4.340 0.000 0.000 0.271 83 R C 0.118 176.573 176.300 0.257 0.000 1.043 83 R CA -0.340 55.965 56.100 0.342 0.000 1.083 83 R CB 0.219 30.642 30.300 0.206 0.000 0.974 83 R HN 0.734 nan 8.270 nan 0.000 0.436 84 N N -0.274 118.562 118.700 0.226 0.000 2.452 84 N HA -0.008 4.733 4.740 0.000 0.000 0.296 84 N C 0.226 175.756 175.510 0.033 0.000 1.304 84 N CA -0.484 52.633 53.050 0.112 0.000 0.956 84 N CB 0.214 38.763 38.487 0.104 0.000 1.106 84 N HN 0.435 nan 8.380 nan 0.000 0.555 85 S N -3.145 112.553 115.700 -0.003 0.000 2.602 85 S HA 0.257 4.727 4.470 0.000 0.000 0.240 85 S C -0.913 173.680 174.600 -0.012 0.000 0.992 85 S CA -0.723 57.454 58.200 -0.037 0.000 0.971 85 S CB -0.584 62.575 63.200 -0.069 0.000 0.855 85 S HN 0.452 nan 8.310 nan 0.000 0.481 86 D N 2.444 122.861 120.400 0.029 0.000 2.193 86 D HA 0.535 5.175 4.640 0.000 0.000 0.244 86 D C -0.003 176.328 176.300 0.052 0.000 1.064 86 D CA -0.273 53.778 54.000 0.084 0.000 0.845 86 D CB 1.084 41.928 40.800 0.073 0.000 1.148 86 D HN 0.145 nan 8.370 nan 0.000 0.464 87 R N 1.452 122.021 120.500 0.115 0.000 2.698 87 R HA 0.478 4.818 4.340 0.000 0.000 0.275 87 R C -0.908 175.568 176.300 0.294 0.000 1.001 87 R CA -0.866 55.299 56.100 0.108 0.000 0.896 87 R CB 2.421 32.684 30.300 -0.062 0.000 1.218 87 R HN 0.392 nan 8.270 nan 0.000 0.462 88 I N 3.515 124.245 120.570 0.268 0.000 2.441 88 I HA 0.397 4.567 4.170 0.000 0.000 0.295 88 I C -1.197 175.104 176.117 0.306 0.000 0.994 88 I CA -1.094 60.418 61.300 0.353 0.000 1.144 88 I CB 1.479 39.664 38.000 0.309 0.000 1.314 88 I HN 0.348 nan 8.210 nan 0.000 0.445 89 L N 9.060 130.482 121.223 0.332 0.000 2.356 89 L HA 0.462 4.802 4.340 0.000 0.000 0.277 89 L C -0.956 176.256 176.870 0.569 0.000 0.996 89 L CA -0.734 54.272 54.840 0.277 0.000 0.822 89 L CB 1.028 43.073 42.059 -0.024 0.000 1.256 89 L HN 0.536 nan 8.230 nan 0.000 0.413 90 Y N 0.099 120.635 120.300 0.394 0.000 2.457 90 Y HA 0.743 5.293 4.550 0.000 0.000 0.343 90 Y C 0.052 175.932 175.900 -0.033 0.000 0.994 90 Y CA -1.356 56.907 58.100 0.272 0.000 1.031 90 Y CB 1.289 39.865 38.460 0.193 0.000 1.246 90 Y HN 0.587 nan 8.280 nan 0.000 0.449 91 S N 0.541 115.928 115.700 -0.522 0.000 2.730 91 S HA 0.357 4.828 4.470 0.000 0.000 0.284 91 S C 0.766 174.781 174.600 -0.975 0.000 1.153 91 S CA -0.143 57.378 58.200 -1.130 0.000 0.995 91 S CB 1.177 63.300 63.200 -1.796 0.000 1.058 91 S HN 0.931 nan 8.310 nan 0.000 0.552 92 S N 0.182 115.341 115.700 -0.902 0.000 2.447 92 S HA -0.101 4.369 4.470 0.000 0.000 0.233 92 S C 0.700 174.650 174.600 -1.083 0.000 1.006 92 S CA 0.897 58.560 58.200 -0.896 0.000 0.957 92 S CB -0.773 62.117 63.200 -0.517 0.000 0.773 92 S HN 0.897 nan 8.310 nan 0.000 0.507 93 D N -0.610 119.295 120.400 -0.825 0.000 2.491 93 D HA 0.078 4.719 4.640 0.000 0.000 0.228 93 D C -0.541 175.530 176.300 -0.382 0.000 1.183 93 D CA -0.828 52.858 54.000 -0.524 0.000 0.827 93 D CB -1.374 39.275 40.800 -0.253 0.000 0.989 93 D HN 0.567 nan 8.370 nan 0.000 0.494 94 W N -0.392 120.818 121.300 -0.149 0.000 5.361 94 W HA -0.226 4.434 4.660 0.000 0.000 0.385 94 W C -0.819 175.708 176.519 0.013 0.000 1.458 94 W CA -0.523 56.789 57.345 -0.054 0.000 0.922 94 W CB -2.237 27.188 29.460 -0.058 0.000 2.606 94 W HN 0.023 nan 8.180 nan 0.000 1.450 95 L N 1.565 122.813 121.223 0.042 0.000 2.305 95 L HA 0.455 4.795 4.340 0.000 0.000 0.281 95 L C 0.734 177.822 176.870 0.365 0.000 1.085 95 L CA -0.768 54.189 54.840 0.196 0.000 0.813 95 L CB 0.406 42.628 42.059 0.273 0.000 1.157 95 L HN -0.056 nan 8.230 nan 0.000 0.436 96 I N 3.902 124.656 120.570 0.306 0.000 2.406 96 I HA 0.379 4.549 4.170 0.000 0.000 0.290 96 I C -0.536 175.709 176.117 0.213 0.000 0.999 96 I CA -0.570 60.941 61.300 0.353 0.000 1.124 96 I CB 1.177 39.329 38.000 0.253 0.000 1.289 96 I HN 0.479 nan 8.210 nan 0.000 0.441 97 Y N 4.570 125.025 120.300 0.258 0.000 2.633 97 Y HA 0.591 5.141 4.550 0.000 0.000 0.339 97 Y C -0.009 175.985 175.900 0.157 0.000 1.045 97 Y CA -0.803 57.393 58.100 0.160 0.000 1.098 97 Y CB 2.494 41.003 38.460 0.081 0.000 1.296 97 Y HN 0.493 nan 8.280 nan 0.000 0.494 98 K N -0.667 119.897 120.400 0.272 0.000 2.512 98 K HA 0.792 5.112 4.320 0.000 0.000 0.263 98 K C -1.654 174.953 176.600 0.012 0.000 0.966 98 K CA -0.902 55.440 56.287 0.092 0.000 0.851 98 K CB 2.461 34.727 32.500 -0.390 0.000 1.395 98 K HN 0.533 nan 8.250 nan 0.000 0.440 99 T N 0.013 114.529 114.554 -0.063 0.000 2.952 99 T HA 0.357 4.707 4.350 0.000 0.000 0.305 99 T C -0.280 174.356 174.700 -0.107 0.000 1.064 99 T CA -0.249 61.696 62.100 -0.257 0.000 1.008 99 T CB 1.551 70.050 68.868 -0.615 0.000 1.078 99 T HN 0.800 nan 8.240 nan 0.000 0.459 100 T N -0.284 114.203 114.554 -0.112 0.000 3.091 100 T HA 0.248 4.598 4.350 0.000 0.000 0.277 100 T C 0.168 174.843 174.700 -0.041 0.000 0.996 100 T CA 0.047 62.149 62.100 0.004 0.000 0.897 100 T CB -0.086 68.806 68.868 0.040 0.000 1.109 100 T HN 0.615 nan 8.240 nan 0.000 0.534 101 D N 0.138 120.473 120.400 -0.108 0.000 2.788 101 D HA 0.118 4.758 4.640 0.000 0.000 0.289 101 D C 0.182 176.470 176.300 -0.021 0.000 1.340 101 D CA -0.733 53.230 54.000 -0.061 0.000 0.831 101 D CB -1.317 39.444 40.800 -0.065 0.000 1.103 101 D HN 0.542 nan 8.370 nan 0.000 0.476 102 H N 0.700 119.630 119.070 -0.233 0.000 2.748 102 H HA -0.297 4.259 4.556 0.000 0.000 0.322 102 H C -0.539 174.709 175.328 -0.134 0.000 1.208 102 H CA 0.685 56.580 56.048 -0.255 0.000 1.151 102 H CB -1.246 28.513 29.762 -0.005 0.000 1.505 102 H HN 0.451 nan 8.280 nan 0.000 0.429 103 Y N -3.144 117.016 120.300 -0.234 0.000 4.841 103 Y HA -0.406 4.144 4.550 0.000 0.000 0.242 103 Y C 1.725 177.407 175.900 -0.363 0.000 1.002 103 Y CA 1.292 59.145 58.100 -0.412 0.000 2.011 103 Y CB -1.986 36.439 38.460 -0.058 0.000 1.554 103 Y HN 0.504 nan 8.280 nan 0.000 0.618 104 Q N 0.381 120.080 119.800 -0.169 0.000 2.049 104 Q HA -0.031 4.309 4.340 0.000 0.000 0.198 104 Q C 1.146 177.074 176.000 -0.119 0.000 0.971 104 Q CA 1.713 57.472 55.803 -0.074 0.000 0.833 104 Q CB 0.218 28.933 28.738 -0.037 0.000 0.896 104 Q HN 0.614 nan 8.270 nan 0.000 0.434 105 T N -2.531 111.854 114.554 -0.282 0.000 2.906 105 T HA 0.638 4.988 4.350 0.000 0.000 0.295 105 T C -0.857 173.586 174.700 -0.427 0.000 1.075 105 T CA -0.848 61.148 62.100 -0.174 0.000 1.005 105 T CB 1.318 70.149 68.868 -0.061 0.000 1.136 105 T HN -0.020 nan 8.240 nan 0.000 0.498 106 F N -0.140 119.816 119.950 0.010 0.000 2.577 106 F HA 0.692 5.219 4.527 0.000 0.000 0.318 106 F C 0.326 176.184 175.800 0.097 0.000 1.065 106 F CA -0.828 57.194 58.000 0.036 0.000 0.929 106 F CB 2.944 41.943 39.000 -0.002 0.000 1.237 106 F HN 0.604 nan 8.300 nan 0.000 0.468 107 T N 1.441 116.164 114.554 0.281 0.000 2.841 107 T HA 0.251 4.601 4.350 0.000 0.000 0.285 107 T C -0.801 173.936 174.700 0.063 0.000 0.991 107 T CA -0.911 61.269 62.100 0.133 0.000 0.966 107 T CB 1.497 70.353 68.868 -0.020 0.000 0.962 107 T HN 0.475 nan 8.240 nan 0.000 0.438 108 K N 3.340 123.654 120.400 -0.143 0.000 2.322 108 K HA 0.354 4.674 4.320 0.000 0.000 0.283 108 K C 0.835 177.268 176.600 -0.278 0.000 1.042 108 K CA -0.241 55.671 56.287 -0.625 0.000 0.958 108 K CB 0.251 32.333 32.500 -0.696 0.000 0.984 108 K HN 0.723 nan 8.250 nan 0.000 0.473 109 I N 0.020 120.457 120.570 -0.221 0.000 4.327 109 I HA 0.317 4.487 4.170 0.000 0.000 0.331 109 I C -0.008 176.080 176.117 -0.050 0.000 1.348 109 I CA -0.695 60.548 61.300 -0.095 0.000 1.152 109 I CB 0.405 38.377 38.000 -0.047 0.000 1.151 109 I HN 0.307 nan 8.210 nan 0.000 0.410 110 R N 0.000 120.462 120.500 -0.063 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 110 R CB 0.000 30.339 30.300 0.065 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535