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 3ksg_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTINPTNYTL LKKQAASLIE DEHHMIAILS NMSALLNDNL DQINWVGFYL DATA SEQUENCE LEQNELILGP FQGHPASVHI PIGKGVCGTA VSERRTQVVA DVHQFKGHIA DATA SEQUENCE CDANSKSEIV VPIFKDDKII GVLDIDAPIT DRFDDNDKEH LEAIVKIIEK DATA SEQUENCE QLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.691 174.700 -0.014 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 3 T N 1.433 115.979 114.554 -0.013 0.000 2.899 3 T HA 0.728 5.100 4.350 0.035 0.000 0.284 3 T C 0.011 174.697 174.700 -0.023 0.000 1.004 3 T CA -0.616 61.475 62.100 -0.015 0.000 1.043 3 T CB 0.803 69.665 68.868 -0.010 0.000 1.013 3 T HN 0.379 nan 8.240 nan 0.000 0.518 4 I N 2.409 122.963 120.570 -0.025 0.000 2.382 4 I HA 0.283 4.474 4.170 0.035 0.000 0.286 4 I C 0.291 176.393 176.117 -0.025 0.000 1.002 4 I CA -0.991 60.289 61.300 -0.034 0.000 1.135 4 I CB 1.162 39.134 38.000 -0.046 0.000 1.288 4 I HN 0.602 nan 8.210 nan 0.000 0.448 5 N N 7.476 126.159 118.700 -0.027 0.000 2.468 5 N HA 0.179 4.940 4.740 0.035 0.000 0.265 5 N C -2.261 173.228 175.510 -0.035 0.000 1.199 5 N CA -0.954 52.080 53.050 -0.027 0.000 0.928 5 N CB 0.760 39.230 38.487 -0.029 0.000 1.059 5 N HN 0.291 nan 8.380 nan 0.000 0.467 6 P HA -0.049 nan 4.420 nan 0.000 0.266 6 P C -0.330 176.921 177.300 -0.081 0.000 1.186 6 P CA 0.266 63.348 63.100 -0.030 0.000 0.767 6 P CB 0.351 32.043 31.700 -0.014 0.000 0.820 7 T N -1.238 113.230 114.554 -0.143 0.000 2.792 7 T HA 0.281 4.652 4.350 0.035 0.000 0.280 7 T C -0.046 174.451 174.700 -0.339 0.000 0.990 7 T CA -0.973 60.945 62.100 -0.305 0.000 0.960 7 T CB 0.369 68.910 68.868 -0.545 0.000 0.939 7 T HN 0.345 nan 8.240 nan 0.000 0.439 8 N N 2.914 121.468 118.700 -0.244 0.000 2.895 8 N HA 0.077 4.838 4.740 0.035 0.000 0.277 8 N C 0.097 175.496 175.510 -0.186 0.000 1.185 8 N CA -0.482 52.474 53.050 -0.157 0.000 1.106 8 N CB 0.048 38.480 38.487 -0.092 0.000 1.422 8 N HN 0.618 nan 8.380 nan 0.000 0.521 9 Y N 0.999 121.203 120.300 -0.160 0.000 2.315 9 Y HA -0.191 4.377 4.550 0.030 0.000 0.288 9 Y C 2.498 178.223 175.900 -0.292 0.000 1.154 9 Y CA 1.071 58.994 58.100 -0.294 0.000 1.229 9 Y CB -0.281 37.760 38.460 -0.698 0.000 0.980 9 Y HN 0.425 nan 8.280 nan 0.000 0.540 10 T N 0.246 114.748 114.554 -0.087 0.000 2.674 10 T HA -0.200 4.171 4.350 0.035 0.000 0.265 10 T C 1.963 176.646 174.700 -0.028 0.000 1.039 10 T CA 1.528 63.595 62.100 -0.054 0.000 1.150 10 T CB -0.630 68.224 68.868 -0.022 0.000 0.864 10 T HN 0.202 nan 8.240 nan 0.000 0.427 11 L N 1.336 122.539 121.223 -0.033 0.000 2.005 11 L HA 0.066 4.428 4.340 0.035 0.000 0.207 11 L C 2.217 179.074 176.870 -0.021 0.000 1.072 11 L CA 1.438 56.262 54.840 -0.027 0.000 0.744 11 L CB -0.985 41.052 42.059 -0.036 0.000 0.895 11 L HN 0.170 nan 8.230 nan 0.000 0.433 12 L N 0.079 121.283 121.223 -0.032 0.000 2.034 12 L HA -0.318 4.043 4.340 0.035 0.000 0.217 12 L C 2.463 179.347 176.870 0.023 0.000 1.077 12 L CA 2.181 57.015 54.840 -0.010 0.000 0.769 12 L CB -0.872 41.176 42.059 -0.019 0.000 0.890 12 L HN 0.480 nan 8.230 nan 0.000 0.435 13 K N -0.739 119.681 120.400 0.033 0.000 2.209 13 K HA -0.194 4.147 4.320 0.035 0.000 0.204 13 K C 1.995 178.609 176.600 0.024 0.000 1.048 13 K CA 1.012 57.323 56.287 0.041 0.000 0.940 13 K CB 0.079 32.604 32.500 0.043 0.000 0.729 13 K HN 0.171 nan 8.250 nan 0.000 0.451 14 K N 1.267 121.674 120.400 0.011 0.000 2.031 14 K HA -0.052 4.289 4.320 0.035 0.000 0.205 14 K C 2.019 178.621 176.600 0.002 0.000 1.049 14 K CA 1.272 57.563 56.287 0.006 0.000 0.939 14 K CB -0.113 32.388 32.500 0.001 0.000 0.717 14 K HN 0.136 nan 8.250 nan 0.000 0.438 15 Q N -0.284 119.516 119.800 -0.000 0.000 2.124 15 Q HA -0.090 4.272 4.340 0.035 0.000 0.202 15 Q C 2.027 178.027 176.000 0.000 0.000 0.977 15 Q CA 1.475 57.275 55.803 -0.004 0.000 0.850 15 Q CB -0.220 28.513 28.738 -0.008 0.000 0.901 15 Q HN 0.323 nan 8.270 nan 0.000 0.429 16 A N 1.405 124.231 122.820 0.011 0.000 1.835 16 A HA -0.177 4.164 4.320 0.035 0.000 0.215 16 A C 2.362 179.950 177.584 0.006 0.000 1.199 16 A CA 1.796 53.843 52.037 0.017 0.000 0.615 16 A CB -1.133 17.891 19.000 0.039 0.000 0.838 16 A HN 0.407 nan 8.150 nan 0.000 0.444 17 A N -1.031 121.794 122.820 0.008 0.000 1.908 17 A HA -0.158 4.184 4.320 0.035 0.000 0.218 17 A C 2.524 180.101 177.584 -0.012 0.000 1.181 17 A CA 2.481 54.518 52.037 -0.001 0.000 0.627 17 A CB -1.024 17.980 19.000 0.006 0.000 0.818 17 A HN 0.593 nan 8.150 nan 0.000 0.445 18 S N -0.981 114.713 115.700 -0.009 0.000 2.368 18 S HA -0.112 4.380 4.470 0.035 0.000 0.224 18 S C 1.926 176.514 174.600 -0.020 0.000 1.029 18 S CA 1.323 59.515 58.200 -0.013 0.000 0.988 18 S CB -0.462 62.732 63.200 -0.010 0.000 0.838 18 S HN 0.507 nan 8.310 nan 0.000 0.462 19 L N 2.257 123.470 121.223 -0.018 0.000 2.042 19 L HA 0.067 4.429 4.340 0.035 0.000 0.210 19 L C 1.622 178.471 176.870 -0.035 0.000 1.076 19 L CA 1.957 56.783 54.840 -0.023 0.000 0.749 19 L CB -0.500 41.548 42.059 -0.017 0.000 0.893 19 L HN 0.644 nan 8.230 nan 0.000 0.432 20 I N -3.092 117.454 120.570 -0.040 0.000 3.856 20 I HA 0.246 4.438 4.170 0.035 0.000 0.333 20 I C 0.469 176.535 176.117 -0.086 0.000 1.525 20 I CA -0.416 60.846 61.300 -0.064 0.000 1.173 20 I CB -0.445 37.514 38.000 -0.068 0.000 1.175 20 I HN 0.120 nan 8.210 nan 0.000 0.424 21 E N 1.974 122.136 120.200 -0.063 0.000 2.373 21 E HA -0.041 4.331 4.350 0.035 0.000 0.267 21 E C -0.101 176.451 176.600 -0.079 0.000 1.032 21 E CA 0.227 56.589 56.400 -0.064 0.000 0.889 21 E CB 0.514 30.193 29.700 -0.035 0.000 0.984 21 E HN 0.456 nan 8.360 nan 0.000 0.425 22 D N 1.240 121.584 120.400 -0.094 0.000 3.059 22 D HA -0.166 4.495 4.640 0.035 0.000 0.213 22 D C -0.846 175.389 176.300 -0.108 0.000 1.144 22 D CA 1.179 55.141 54.000 -0.064 0.000 0.975 22 D CB -0.404 40.389 40.800 -0.011 0.000 1.125 22 D HN 0.372 nan 8.370 nan 0.000 0.412 23 E N -0.858 119.203 120.200 -0.231 0.000 2.207 23 E HA 0.500 4.871 4.350 0.035 0.000 0.270 23 E C 0.392 176.741 176.600 -0.418 0.000 0.927 23 E CA -0.387 55.903 56.400 -0.183 0.000 0.799 23 E CB 1.335 30.974 29.700 -0.101 0.000 1.172 23 E HN 0.335 nan 8.360 nan 0.000 0.404 24 H N -1.105 117.981 119.070 0.027 0.000 3.535 24 H HA 0.055 4.634 4.556 0.039 0.000 0.260 24 H C -0.063 175.272 175.328 0.012 0.000 1.173 24 H CA -0.210 55.844 56.048 0.011 0.000 1.168 24 H CB 0.560 30.325 29.762 0.004 0.000 1.568 24 H HN 0.382 nan 8.280 nan 0.000 0.602 25 H N 2.279 121.370 119.070 0.036 0.000 3.086 25 H HA -0.003 4.573 4.556 0.033 0.000 0.265 25 H C 1.328 176.632 175.328 -0.040 0.000 1.092 25 H CA 0.099 56.148 56.048 0.001 0.000 1.487 25 H CB 0.352 30.107 29.762 -0.010 0.000 1.514 25 H HN 0.396 nan 8.280 nan 0.000 0.497 26 M N 4.778 124.264 119.600 -0.191 0.000 2.113 26 M HA -0.254 4.247 4.480 0.035 0.000 0.255 26 M C 1.208 177.467 176.300 -0.069 0.000 1.073 26 M CA 1.829 57.046 55.300 -0.139 0.000 1.091 26 M CB 0.024 32.520 32.600 -0.173 0.000 1.309 26 M HN 0.555 nan 8.290 nan 0.000 0.407 27 I N 0.548 121.128 120.570 0.016 0.000 2.226 27 I HA -0.228 3.963 4.170 0.035 0.000 0.245 27 I C 2.731 178.901 176.117 0.088 0.000 1.100 27 I CA 1.627 62.980 61.300 0.089 0.000 1.374 27 I CB -2.013 36.110 38.000 0.206 0.000 1.057 27 I HN 0.388 nan 8.210 nan 0.000 0.413 28 A N 1.094 124.046 122.820 0.219 0.000 1.877 28 A HA -0.159 4.183 4.320 0.035 0.000 0.216 28 A C 2.387 179.954 177.584 -0.028 0.000 1.186 28 A CA 1.365 53.410 52.037 0.012 0.000 0.620 28 A CB -0.729 18.239 19.000 -0.052 0.000 0.822 28 A HN 0.359 nan 8.150 nan 0.000 0.443 29 I N -0.793 119.760 120.570 -0.028 0.000 2.179 29 I HA -0.235 3.957 4.170 0.035 0.000 0.242 29 I C 2.249 178.264 176.117 -0.170 0.000 1.088 29 I CA 0.923 62.167 61.300 -0.093 0.000 1.357 29 I CB -0.367 37.568 38.000 -0.108 0.000 1.051 29 I HN 0.212 nan 8.210 nan 0.000 0.409 30 L N 0.313 121.371 121.223 -0.274 0.000 2.083 30 L HA -0.187 4.174 4.340 0.035 0.000 0.209 30 L C 2.675 179.435 176.870 -0.183 0.000 1.083 30 L CA 1.694 56.219 54.840 -0.524 0.000 0.752 30 L CB -1.030 40.667 42.059 -0.602 0.000 0.899 30 L HN 0.132 nan 8.230 nan 0.000 0.433 31 S N -0.476 115.166 115.700 -0.097 0.000 2.345 31 S HA -0.136 4.355 4.470 0.035 0.000 0.220 31 S C 1.776 176.353 174.600 -0.037 0.000 1.031 31 S CA 1.187 59.355 58.200 -0.053 0.000 0.996 31 S CB -0.323 62.834 63.200 -0.071 0.000 0.882 31 S HN 0.458 nan 8.310 nan 0.000 0.445 32 N N 0.915 119.587 118.700 -0.046 0.000 2.223 32 N HA 0.034 4.795 4.740 0.035 0.000 0.185 32 N C 1.546 177.054 175.510 -0.002 0.000 1.016 32 N CA 0.839 53.868 53.050 -0.035 0.000 0.863 32 N CB -0.305 38.157 38.487 -0.042 0.000 0.983 32 N HN 0.239 nan 8.380 nan 0.000 0.429 33 M N 0.481 120.094 119.600 0.022 0.000 2.175 33 M HA -0.047 4.454 4.480 0.035 0.000 0.264 33 M C 2.176 178.576 176.300 0.166 0.000 1.063 33 M CA 1.000 56.359 55.300 0.098 0.000 1.119 33 M CB -1.273 31.404 32.600 0.128 0.000 1.377 33 M HN 0.166 nan 8.290 nan 0.000 0.415 34 S N 0.205 116.041 115.700 0.227 0.000 2.423 34 S HA -0.019 4.473 4.470 0.035 0.000 0.231 34 S C 2.075 176.671 174.600 -0.005 0.000 1.014 34 S CA 1.069 59.342 58.200 0.122 0.000 0.965 34 S CB -0.581 62.678 63.200 0.099 0.000 0.785 34 S HN 0.400 nan 8.310 nan 0.000 0.495 35 A N 1.947 124.758 122.820 -0.015 0.000 1.873 35 A HA 0.153 4.494 4.320 0.035 0.000 0.215 35 A C 2.207 179.775 177.584 -0.026 0.000 1.186 35 A CA 1.393 53.403 52.037 -0.045 0.000 0.616 35 A CB -0.946 18.022 19.000 -0.053 0.000 0.823 35 A HN 0.500 nan 8.150 nan 0.000 0.442 36 L N -0.591 120.629 121.223 -0.005 0.000 1.989 36 L HA -0.148 4.214 4.340 0.035 0.000 0.211 36 L C 2.182 179.053 176.870 0.002 0.000 1.071 36 L CA 1.721 56.560 54.840 -0.002 0.000 0.749 36 L CB -0.685 41.381 42.059 0.012 0.000 0.890 36 L HN 0.259 nan 8.230 nan 0.000 0.431 37 L N -0.089 121.145 121.223 0.019 0.000 2.012 37 L HA -0.242 4.119 4.340 0.035 0.000 0.210 37 L C 2.454 179.323 176.870 -0.001 0.000 1.073 37 L CA 1.920 56.772 54.840 0.020 0.000 0.748 37 L CB -1.699 40.374 42.059 0.024 0.000 0.891 37 L HN 0.458 nan 8.230 nan 0.000 0.431 38 N N -0.258 118.429 118.700 -0.020 0.000 2.149 38 N HA -0.186 4.575 4.740 0.035 0.000 0.188 38 N C 1.285 176.780 175.510 -0.024 0.000 1.019 38 N CA 1.369 54.401 53.050 -0.029 0.000 0.857 38 N CB -0.070 38.382 38.487 -0.059 0.000 0.997 38 N HN 0.322 nan 8.380 nan 0.000 0.426 39 D N -0.822 119.561 120.400 -0.028 0.000 2.347 39 D HA 0.018 4.679 4.640 0.035 0.000 0.215 39 D C 0.293 176.574 176.300 -0.032 0.000 0.976 39 D CA 0.558 54.540 54.000 -0.030 0.000 0.884 39 D CB -0.094 40.687 40.800 -0.031 0.000 0.915 39 D HN 0.358 nan 8.370 nan 0.000 0.526 40 N N 0.060 118.740 118.700 -0.033 0.000 2.238 40 N HA 0.149 4.910 4.740 0.035 0.000 0.235 40 N C -0.381 175.088 175.510 -0.069 0.000 1.209 40 N CA 0.012 53.029 53.050 -0.055 0.000 0.879 40 N CB 1.815 40.264 38.487 -0.063 0.000 1.136 40 N HN 0.110 nan 8.380 nan 0.000 0.517 41 L N 1.104 122.308 121.223 -0.031 0.000 2.406 41 L HA 0.329 4.691 4.340 0.035 0.000 0.270 41 L C -0.602 176.268 176.870 0.000 0.000 0.982 41 L CA -0.801 54.034 54.840 -0.009 0.000 0.843 41 L CB 2.225 44.321 42.059 0.062 0.000 1.225 41 L HN -0.127 nan 8.230 nan 0.000 0.412 42 D N 2.214 122.603 120.400 -0.019 0.000 2.283 42 D HA 0.224 4.885 4.640 0.035 0.000 0.248 42 D C 0.142 176.432 176.300 -0.017 0.000 1.072 42 D CA 0.275 54.265 54.000 -0.017 0.000 0.929 42 D CB 1.019 41.801 40.800 -0.029 0.000 1.182 42 D HN 0.376 nan 8.370 nan 0.000 0.433 43 Q N -0.037 119.755 119.800 -0.013 0.000 2.459 43 Q HA -0.144 4.217 4.340 0.035 0.000 0.314 43 Q C -1.369 174.619 176.000 -0.019 0.000 1.432 43 Q CA 1.073 56.860 55.803 -0.026 0.000 0.823 43 Q CB -1.648 27.051 28.738 -0.064 0.000 1.124 43 Q HN 0.506 nan 8.270 nan 0.000 0.392 44 I N -2.776 117.817 120.570 0.039 0.000 2.913 44 I HA 0.661 4.852 4.170 0.035 0.000 0.302 44 I C 0.442 176.631 176.117 0.120 0.000 1.246 44 I CA -0.492 60.869 61.300 0.102 0.000 1.010 44 I CB 2.137 40.237 38.000 0.166 0.000 1.259 44 I HN 0.111 nan 8.210 nan 0.000 0.434 45 N N 1.546 120.350 118.700 0.173 0.000 2.166 45 N HA 0.247 5.008 4.740 0.035 0.000 0.213 45 N C -0.786 174.915 175.510 0.319 0.000 1.222 45 N CA -0.240 52.935 53.050 0.209 0.000 0.900 45 N CB 0.537 39.141 38.487 0.195 0.000 1.055 45 N HN 0.791 nan 8.380 nan 0.000 0.515 46 W N 0.374 121.722 121.300 0.080 0.000 3.425 46 W HA 0.620 5.300 4.660 0.033 0.000 0.318 46 W C -2.014 174.532 176.519 0.046 0.000 1.201 46 W CA -0.945 56.440 57.345 0.067 0.000 1.212 46 W CB 1.620 31.091 29.460 0.018 0.000 1.355 46 W HN -0.126 nan 8.180 nan 0.000 0.515 47 V N 6.340 126.096 119.914 -0.263 0.000 2.655 47 V HA 0.957 5.099 4.120 0.035 0.000 0.301 47 V C -0.529 175.198 176.094 -0.612 0.000 1.082 47 V CA 0.507 62.663 62.300 -0.241 0.000 0.899 47 V CB 1.076 32.816 31.823 -0.138 0.000 1.014 47 V HN 1.086 nan 8.190 nan 0.000 0.429 48 G N 4.933 113.396 108.800 -0.562 0.000 2.427 48 G HA2 0.634 4.616 3.960 0.035 0.000 0.306 48 G HA3 0.634 4.616 3.960 0.035 0.000 0.306 48 G C -1.987 172.578 174.900 -0.558 0.000 1.280 48 G CA -0.523 44.237 45.100 -0.566 0.000 0.837 48 G HN 0.688 nan 8.290 nan 0.000 0.482 49 F N -0.976 119.027 119.950 0.088 0.000 2.588 49 F HA 0.755 5.300 4.527 0.029 0.000 0.314 49 F C -0.957 174.879 175.800 0.059 0.000 1.069 49 F CA -0.764 57.311 58.000 0.125 0.000 0.931 49 F CB 2.446 41.477 39.000 0.051 0.000 1.260 49 F HN 0.379 nan 8.300 nan 0.000 0.465 50 Y N 1.643 122.108 120.300 0.275 0.000 2.462 50 Y HA 0.663 5.230 4.550 0.029 0.000 0.346 50 Y C -0.715 175.256 175.900 0.119 0.000 0.976 50 Y CA -0.918 57.278 58.100 0.161 0.000 1.044 50 Y CB 1.880 40.389 38.460 0.083 0.000 1.230 50 Y HN 0.290 nan 8.280 nan 0.000 0.455 51 L N 4.310 125.656 121.223 0.204 0.000 2.309 51 L HA 0.362 4.723 4.340 0.035 0.000 0.282 51 L C -0.772 176.156 176.870 0.096 0.000 1.036 51 L CA -0.944 53.964 54.840 0.114 0.000 0.806 51 L CB 1.257 43.352 42.059 0.060 0.000 1.220 51 L HN 0.375 nan 8.230 nan 0.000 0.429 52 L N 4.007 125.263 121.223 0.056 0.000 2.325 52 L HA 0.340 4.701 4.340 0.035 0.000 0.284 52 L C -0.509 176.381 176.870 0.034 0.000 1.089 52 L CA 0.603 55.466 54.840 0.038 0.000 0.836 52 L CB 0.313 42.376 42.059 0.006 0.000 1.184 52 L HN 0.741 nan 8.230 nan 0.000 0.444 53 E N 4.575 124.802 120.200 0.045 0.000 2.278 53 E HA 0.245 4.617 4.350 0.035 0.000 0.272 53 E C -0.782 175.846 176.600 0.048 0.000 0.890 53 E CA -0.608 55.817 56.400 0.041 0.000 0.770 53 E CB 1.238 30.964 29.700 0.044 0.000 1.212 53 E HN 0.396 nan 8.360 nan 0.000 0.415 54 Q N 2.113 121.935 119.800 0.037 0.000 2.443 54 Q HA -0.281 4.080 4.340 0.035 0.000 0.337 54 Q C -0.486 175.537 176.000 0.038 0.000 1.401 54 Q CA 0.963 56.788 55.803 0.036 0.000 0.943 54 Q CB -1.797 26.967 28.738 0.042 0.000 1.177 54 Q HN 0.897 nan 8.270 nan 0.000 0.394 55 N N -0.263 118.456 118.700 0.031 0.000 2.754 55 N HA -0.244 4.517 4.740 0.035 0.000 0.248 55 N C -0.612 174.919 175.510 0.034 0.000 1.093 55 N CA 1.995 55.061 53.050 0.028 0.000 0.699 55 N CB -0.194 38.307 38.487 0.023 0.000 1.016 55 N HN 0.870 nan 8.380 nan 0.000 0.552 56 E N -1.461 118.765 120.200 0.044 0.000 2.392 56 E HA 0.299 4.671 4.350 0.035 0.000 0.281 56 E C -1.369 175.271 176.600 0.067 0.000 1.088 56 E CA -0.998 55.434 56.400 0.055 0.000 0.850 56 E CB 0.294 30.045 29.700 0.084 0.000 1.267 56 E HN 0.085 nan 8.360 nan 0.000 0.438 57 L N 2.395 123.655 121.223 0.061 0.000 2.290 57 L HA 0.505 4.866 4.340 0.035 0.000 0.284 57 L C -0.351 176.626 176.870 0.178 0.000 1.078 57 L CA -0.604 54.297 54.840 0.102 0.000 0.815 57 L CB 0.474 42.539 42.059 0.009 0.000 1.162 57 L HN 0.454 nan 8.230 nan 0.000 0.435 58 I N 4.053 124.741 120.570 0.196 0.000 2.465 58 I HA 0.196 4.387 4.170 0.035 0.000 0.291 58 I C -0.128 176.052 176.117 0.105 0.000 1.014 58 I CA -1.063 60.291 61.300 0.090 0.000 1.093 58 I CB 2.146 40.139 38.000 -0.011 0.000 1.267 58 I HN 0.351 nan 8.210 nan 0.000 0.431 59 L N 5.479 126.680 121.223 -0.036 0.000 2.628 59 L HA 0.194 4.555 4.340 0.035 0.000 0.292 59 L C 0.487 177.269 176.870 -0.148 0.000 1.250 59 L CA 1.059 55.673 54.840 -0.376 0.000 0.892 59 L CB -0.050 41.873 42.059 -0.228 0.000 1.138 59 L HN 0.761 nan 8.230 nan 0.000 0.502 60 G N 3.979 112.700 108.800 -0.132 0.000 3.140 60 G HA2 0.633 4.614 3.960 0.035 0.000 0.271 60 G HA3 0.633 4.614 3.960 0.035 0.000 0.271 60 G C -2.951 172.042 174.900 0.155 0.000 1.370 60 G CA -1.280 43.848 45.100 0.046 0.000 1.014 60 G HN 0.527 nan 8.290 nan 0.000 0.541 61 P HA 0.330 nan 4.420 nan 0.000 0.265 61 P C -0.870 176.511 177.300 0.134 0.000 1.187 61 P CA 0.486 63.622 63.100 0.060 0.000 0.766 61 P CB 0.211 31.927 31.700 0.027 0.000 0.820 62 F N -0.650 119.193 119.950 -0.178 0.000 2.817 62 F HA 0.542 5.086 4.527 0.028 0.000 0.317 62 F C -1.906 173.630 175.800 -0.440 0.000 1.168 62 F CA -1.100 56.621 58.000 -0.465 0.000 0.911 62 F CB 0.981 39.405 39.000 -0.960 0.000 1.337 62 F HN 0.029 nan 8.300 nan 0.000 0.464 63 Q N 1.440 121.020 119.800 -0.368 0.000 2.325 63 Q HA 0.706 5.067 4.340 0.035 0.000 0.270 63 Q C -0.075 175.821 176.000 -0.172 0.000 1.020 63 Q CA -0.156 55.467 55.803 -0.300 0.000 0.785 63 Q CB 1.512 30.119 28.738 -0.218 0.000 1.259 63 Q HN 1.348 nan 8.270 nan 0.000 0.452 64 G N 1.408 110.202 108.800 -0.010 0.000 2.340 64 G HA2 0.010 3.992 3.960 0.035 0.000 0.282 64 G HA3 0.010 3.992 3.960 0.035 0.000 0.282 64 G C -1.336 173.727 174.900 0.272 0.000 1.312 64 G CA -0.968 44.185 45.100 0.088 0.000 0.942 64 G HN 0.600 nan 8.290 nan 0.000 0.495 65 H N 0.838 120.182 119.070 0.456 0.000 2.597 65 H HA 0.502 5.079 4.556 0.036 0.000 0.370 65 H C -1.935 173.650 175.328 0.427 0.000 1.281 65 H CA -0.572 55.694 56.048 0.364 0.000 1.422 65 H CB 0.209 30.103 29.762 0.221 0.000 1.524 65 H HN 0.334 nan 8.280 nan 0.000 0.607 66 P HA 0.146 nan 4.420 nan 0.000 0.266 66 P C -1.141 176.224 177.300 0.108 0.000 1.195 66 P CA 0.326 63.612 63.100 0.310 0.000 0.768 66 P CB 0.668 32.505 31.700 0.230 0.000 0.838 67 A N 2.371 125.174 122.820 -0.028 0.000 2.387 67 A HA 0.637 4.978 4.320 0.035 0.000 0.303 67 A C -0.234 177.308 177.584 -0.069 0.000 1.145 67 A CA -0.523 51.397 52.037 -0.194 0.000 0.801 67 A CB 0.803 19.477 19.000 -0.543 0.000 1.342 67 A HN 0.417 nan 8.150 nan 0.000 0.440 68 S N -0.253 115.408 115.700 -0.064 0.000 2.560 68 S HA 0.209 4.701 4.470 0.035 0.000 0.284 68 S C 1.363 176.026 174.600 0.104 0.000 1.327 68 S CA -0.389 57.826 58.200 0.025 0.000 1.055 68 S CB 1.070 64.269 63.200 -0.001 0.000 0.868 68 S HN 0.559 nan 8.310 nan 0.000 0.506 69 V N 2.317 122.290 119.914 0.098 0.000 2.379 69 V HA -0.032 4.109 4.120 0.035 0.000 0.243 69 V C 0.245 176.285 176.094 -0.089 0.000 1.035 69 V CA 1.374 63.662 62.300 -0.020 0.000 1.035 69 V CB -0.619 31.114 31.823 -0.149 0.000 0.673 69 V HN 0.771 nan 8.190 nan 0.000 0.457 70 H N -0.805 118.336 119.070 0.119 0.000 2.472 70 H HA 0.733 5.312 4.556 0.038 0.000 0.338 70 H C -0.627 174.711 175.328 0.017 0.000 1.133 70 H CA -0.661 55.438 56.048 0.086 0.000 1.216 70 H CB 1.215 31.007 29.762 0.050 0.000 1.497 70 H HN 0.117 nan 8.280 nan 0.000 0.500 71 I N 4.070 124.688 120.570 0.080 0.000 2.531 71 I HA 0.227 4.418 4.170 0.035 0.000 0.283 71 I C -2.596 173.511 176.117 -0.017 0.000 1.083 71 I CA -2.146 59.126 61.300 -0.046 0.000 1.071 71 I CB 2.339 40.190 38.000 -0.249 0.000 1.210 71 I HN 0.398 nan 8.210 nan 0.000 0.450 72 P HA 0.150 nan 4.420 nan 0.000 0.272 72 P C -0.202 177.089 177.300 -0.015 0.000 1.223 72 P CA -0.261 62.841 63.100 0.003 0.000 0.784 72 P CB 0.944 32.645 31.700 0.002 0.000 0.923 73 I N 0.945 121.512 120.570 -0.006 0.000 2.872 73 I HA 0.009 4.200 4.170 0.035 0.000 0.291 73 I C 2.013 178.124 176.117 -0.009 0.000 1.216 73 I CA 1.253 62.547 61.300 -0.010 0.000 1.424 73 I CB -1.361 36.639 38.000 -0.000 0.000 1.351 73 I HN 0.867 nan 8.210 nan 0.000 0.592 74 G N 4.484 113.280 108.800 -0.007 0.000 2.189 74 G HA2 -0.306 3.675 3.960 0.035 0.000 0.267 74 G HA3 -0.306 3.675 3.960 0.035 0.000 0.267 74 G C 0.465 175.363 174.900 -0.004 0.000 0.975 74 G CA 0.578 45.678 45.100 -0.001 0.000 0.644 74 G HN 0.693 nan 8.290 nan 0.000 0.537 75 K N 0.386 120.778 120.400 -0.014 0.000 2.244 75 K HA 0.568 4.910 4.320 0.035 0.000 0.260 75 K C 0.988 177.581 176.600 -0.011 0.000 0.951 75 K CA 0.355 56.632 56.287 -0.017 0.000 0.826 75 K CB 1.055 33.539 32.500 -0.027 0.000 1.108 75 K HN 1.530 nan 8.250 nan 0.000 0.433 76 G N 1.087 109.907 108.800 0.032 0.000 2.645 76 G HA2 -0.271 3.710 3.960 0.035 0.000 0.239 76 G HA3 -0.271 3.710 3.960 0.035 0.000 0.239 76 G C 0.470 175.478 174.900 0.181 0.000 1.331 76 G CA -0.285 44.870 45.100 0.092 0.000 0.890 76 G HN 0.389 nan 8.290 nan 0.000 0.572 77 V N -0.253 119.692 119.914 0.052 0.000 2.407 77 V HA -0.131 4.010 4.120 0.035 0.000 0.245 77 V C 3.045 179.072 176.094 -0.111 0.000 1.041 77 V CA 2.545 64.775 62.300 -0.117 0.000 1.040 77 V CB -0.741 30.889 31.823 -0.321 0.000 0.671 77 V HN 0.877 nan 8.190 nan 0.000 0.455 78 C N 0.988 120.196 119.300 -0.153 0.000 2.453 78 C HA 0.005 4.486 4.460 0.035 0.000 0.277 78 C C 2.983 177.902 174.990 -0.119 0.000 1.262 78 C CA 0.880 59.793 59.018 -0.175 0.000 1.718 78 C CB -1.543 25.997 27.740 -0.332 0.000 2.031 78 C HN 0.656 nan 8.230 nan 0.000 0.480 79 G N 0.064 108.803 108.800 -0.102 0.000 2.432 79 G HA2 -0.192 3.789 3.960 0.035 0.000 0.219 79 G HA3 -0.192 3.789 3.960 0.035 0.000 0.219 79 G C 1.650 176.538 174.900 -0.020 0.000 1.135 79 G CA 1.679 46.745 45.100 -0.058 0.000 0.767 79 G HN 0.524 nan 8.290 nan 0.000 0.550 80 T N 1.531 116.090 114.554 0.009 0.000 2.867 80 T HA 0.080 4.451 4.350 0.035 0.000 0.268 80 T C 2.779 177.491 174.700 0.021 0.000 1.057 80 T CA 1.219 63.343 62.100 0.040 0.000 1.136 80 T CB -0.241 68.697 68.868 0.116 0.000 0.874 80 T HN 0.365 nan 8.240 nan 0.000 0.466 81 A N 0.823 123.637 122.820 -0.009 0.000 1.972 81 A HA -0.004 4.337 4.320 0.035 0.000 0.219 81 A C 2.552 180.131 177.584 -0.009 0.000 1.169 81 A CA 1.456 53.485 52.037 -0.013 0.000 0.635 81 A CB -0.879 18.094 19.000 -0.045 0.000 0.810 81 A HN 0.379 nan 8.150 nan 0.000 0.446 82 V N 0.471 120.370 119.914 -0.025 0.000 2.331 82 V HA -0.141 4.001 4.120 0.035 0.000 0.242 82 V C 2.660 178.760 176.094 0.011 0.000 1.034 82 V CA 2.734 65.018 62.300 -0.028 0.000 1.027 82 V CB -0.539 31.260 31.823 -0.041 0.000 0.667 82 V HN 0.731 nan 8.190 nan 0.000 0.457 83 S N -0.418 115.290 115.700 0.012 0.000 2.400 83 S HA -0.225 4.266 4.470 0.035 0.000 0.232 83 S C 1.710 176.332 174.600 0.037 0.000 1.025 83 S CA 1.937 60.151 58.200 0.023 0.000 0.993 83 S CB -0.526 62.684 63.200 0.017 0.000 0.808 83 S HN 0.806 nan 8.310 nan 0.000 0.478 84 E N 0.956 121.182 120.200 0.044 0.000 2.476 84 E HA 0.127 4.498 4.350 0.035 0.000 0.199 84 E C -0.168 176.483 176.600 0.085 0.000 1.021 84 E CA -0.228 56.205 56.400 0.055 0.000 0.907 84 E CB 0.132 29.862 29.700 0.050 0.000 0.974 84 E HN 0.584 nan 8.360 nan 0.000 0.489 85 R N 1.035 121.599 120.500 0.106 0.000 3.225 85 R HA -0.256 4.106 4.340 0.035 0.000 0.245 85 R C -0.726 175.732 176.300 0.263 0.000 0.928 85 R CA 0.783 57.013 56.100 0.217 0.000 0.632 85 R CB -2.391 28.096 30.300 0.311 0.000 1.038 85 R HN 0.220 nan 8.270 nan 0.000 0.461 86 R N -1.690 118.907 120.500 0.162 0.000 2.663 86 R HA 0.367 4.728 4.340 0.035 0.000 0.267 86 R C -1.178 175.168 176.300 0.076 0.000 1.038 86 R CA -0.931 55.246 56.100 0.128 0.000 0.886 86 R CB 0.797 31.142 30.300 0.075 0.000 1.249 86 R HN 0.017 nan 8.270 nan 0.000 0.463 87 T N 2.630 117.221 114.554 0.061 0.000 2.946 87 T HA 0.030 4.402 4.350 0.035 0.000 0.311 87 T C -0.355 174.336 174.700 -0.016 0.000 1.063 87 T CA 0.086 62.193 62.100 0.012 0.000 1.139 87 T CB 0.378 69.245 68.868 -0.000 0.000 0.994 87 T HN 0.317 nan 8.240 nan 0.000 0.547 88 Q N 2.196 121.964 119.800 -0.054 0.000 2.327 88 Q HA 0.466 4.827 4.340 0.035 0.000 0.270 88 Q C -1.107 174.823 176.000 -0.117 0.000 1.022 88 Q CA -0.510 55.244 55.803 -0.082 0.000 0.773 88 Q CB 2.157 30.828 28.738 -0.111 0.000 1.251 88 Q HN 0.402 nan 8.270 nan 0.000 0.457 89 V N 2.803 122.664 119.914 -0.089 0.000 2.409 89 V HA 0.436 4.577 4.120 0.035 0.000 0.291 89 V C -0.166 175.880 176.094 -0.080 0.000 1.020 89 V CA -0.753 61.507 62.300 -0.067 0.000 0.848 89 V CB 1.942 33.761 31.823 -0.007 0.000 0.990 89 V HN 0.462 nan 8.190 nan 0.000 0.430 90 V N 4.344 124.194 119.914 -0.107 0.000 2.378 90 V HA 0.454 4.595 4.120 0.035 0.000 0.288 90 V C 1.050 177.125 176.094 -0.032 0.000 1.016 90 V CA 0.203 62.419 62.300 -0.140 0.000 0.840 90 V CB 1.218 32.827 31.823 -0.357 0.000 0.994 90 V HN 0.968 nan 8.190 nan 0.000 0.431 91 A N 3.262 126.084 122.820 0.003 0.000 1.969 91 A HA -0.017 4.324 4.320 0.035 0.000 0.218 91 A C 0.989 178.583 177.584 0.015 0.000 1.169 91 A CA 1.463 53.515 52.037 0.024 0.000 0.635 91 A CB -0.053 18.966 19.000 0.032 0.000 0.810 91 A HN 0.755 nan 8.150 nan 0.000 0.445 92 D N -1.153 119.257 120.400 0.017 0.000 2.364 92 D HA 0.357 5.018 4.640 0.035 0.000 0.251 92 D C 0.752 177.048 176.300 -0.007 0.000 1.282 92 D CA -0.332 53.686 54.000 0.030 0.000 0.927 92 D CB 0.831 41.689 40.800 0.096 0.000 1.267 92 D HN -0.115 nan 8.370 nan 0.000 0.531 93 V N 3.138 122.975 119.914 -0.128 0.000 2.511 93 V HA -0.302 3.839 4.120 0.035 0.000 0.257 93 V C 2.146 178.135 176.094 -0.175 0.000 1.088 93 V CA 1.648 63.834 62.300 -0.190 0.000 1.098 93 V CB -0.688 30.966 31.823 -0.282 0.000 0.674 93 V HN 0.658 nan 8.190 nan 0.000 0.470 94 H N 1.140 120.194 119.070 -0.026 0.000 2.256 94 H HA -0.184 4.394 4.556 0.037 0.000 0.299 94 H C 2.446 177.582 175.328 -0.321 0.000 1.071 94 H CA 2.018 57.984 56.048 -0.135 0.000 1.280 94 H CB -0.701 29.134 29.762 0.121 0.000 1.370 94 H HN 0.666 nan 8.280 nan 0.000 0.490 95 Q N 0.161 120.089 119.800 0.213 0.000 2.515 95 Q HA -0.100 4.262 4.340 0.035 0.000 0.215 95 Q C 0.267 176.340 176.000 0.122 0.000 0.983 95 Q CA 0.432 56.381 55.803 0.243 0.000 0.905 95 Q CB -0.321 28.547 28.738 0.217 0.000 0.961 95 Q HN 0.188 nan 8.270 nan 0.000 0.503 96 F N 2.174 122.059 119.950 -0.108 0.000 2.396 96 F HA 0.218 4.768 4.527 0.038 0.000 0.343 96 F C 0.637 176.348 175.800 -0.149 0.000 1.104 96 F CA -0.482 57.459 58.000 -0.099 0.000 1.161 96 F CB 0.623 39.563 39.000 -0.100 0.000 1.146 96 F HN -0.046 nan 8.300 nan 0.000 0.522 97 K N 1.932 122.072 120.400 -0.434 0.000 2.102 97 K HA -0.243 4.098 4.320 0.035 0.000 0.126 97 K C 0.194 176.720 176.600 -0.123 0.000 1.412 97 K CA 1.267 57.397 56.287 -0.261 0.000 0.569 97 K CB -1.468 30.935 32.500 -0.161 0.000 0.531 97 K HN 0.868 nan 8.250 nan 0.000 0.961 98 G N -0.115 108.643 108.800 -0.070 0.000 2.437 98 G HA2 0.458 4.440 3.960 0.035 0.000 0.319 98 G HA3 0.458 4.440 3.960 0.035 0.000 0.319 98 G C -0.910 173.975 174.900 -0.025 0.000 1.158 98 G CA -0.380 44.737 45.100 0.029 0.000 0.899 98 G HN 0.482 nan 8.290 nan 0.000 0.502 99 H N 0.810 119.909 119.070 0.048 0.000 2.452 99 H HA 0.245 4.823 4.556 0.037 0.000 0.240 99 H C 1.166 176.524 175.328 0.050 0.000 1.498 99 H CA -0.564 55.532 56.048 0.081 0.000 1.142 99 H CB -0.405 29.400 29.762 0.071 0.000 1.599 99 H HN 0.525 nan 8.280 nan 0.000 0.527 100 I N -2.192 118.446 120.570 0.113 0.000 3.950 100 I HA 0.409 4.600 4.170 0.035 0.000 0.217 100 I C 1.589 177.740 176.117 0.057 0.000 1.498 100 I CA -0.876 60.465 61.300 0.069 0.000 0.801 100 I CB 0.274 38.296 38.000 0.036 0.000 1.804 100 I HN 0.127 nan 8.210 nan 0.000 0.837 101 A N 0.059 122.897 122.820 0.030 0.000 2.277 101 A HA -0.050 4.292 4.320 0.035 0.000 0.208 101 A C 1.796 179.387 177.584 0.011 0.000 1.202 101 A CA 1.092 53.141 52.037 0.020 0.000 0.762 101 A CB -1.741 17.263 19.000 0.008 0.000 0.770 101 A HN 0.855 nan 8.150 nan 0.000 0.487 102 C N -1.960 117.348 119.300 0.013 0.000 2.791 102 C HA 0.224 4.706 4.460 0.035 0.000 0.270 102 C C 1.082 176.075 174.990 0.004 0.000 1.257 102 C CA 0.181 59.190 59.018 -0.016 0.000 1.699 102 C CB -1.263 26.453 27.740 -0.040 0.000 1.904 102 C HN 0.685 nan 8.230 nan 0.000 0.603 103 D N 1.909 122.359 120.400 0.083 0.000 2.344 103 D HA 0.345 5.006 4.640 0.035 0.000 0.242 103 D C 1.277 177.685 176.300 0.179 0.000 1.159 103 D CA 0.544 54.675 54.000 0.218 0.000 0.859 103 D CB -0.132 40.884 40.800 0.360 0.000 0.925 103 D HN 0.610 nan 8.370 nan 0.000 0.510 104 A N 1.473 124.332 122.820 0.065 0.000 3.297 104 A HA -0.119 4.222 4.320 0.035 0.000 0.150 104 A C 1.521 179.136 177.584 0.052 0.000 0.871 104 A CA 0.731 52.792 52.037 0.039 0.000 1.148 104 A CB -0.676 18.321 19.000 -0.006 0.000 0.882 104 A HN 0.243 nan 8.150 nan 0.000 0.534 105 N N -0.132 118.585 118.700 0.028 0.000 2.515 105 N HA 0.055 4.816 4.740 0.035 0.000 0.191 105 N C -0.234 175.296 175.510 0.033 0.000 1.182 105 N CA 0.714 53.789 53.050 0.043 0.000 0.879 105 N CB -0.144 38.377 38.487 0.056 0.000 0.984 105 N HN 0.489 nan 8.380 nan 0.000 0.453 106 S N -0.617 115.080 115.700 -0.006 0.000 2.430 106 S HA 0.355 4.846 4.470 0.035 0.000 0.289 106 S C 0.761 175.274 174.600 -0.145 0.000 1.143 106 S CA -0.618 57.548 58.200 -0.056 0.000 1.067 106 S CB 1.578 64.719 63.200 -0.098 0.000 0.964 106 S HN -0.077 nan 8.310 nan 0.000 0.485 107 K N 1.966 122.308 120.400 -0.096 0.000 2.344 107 K HA 0.234 4.575 4.320 0.035 0.000 0.200 107 K C 0.703 177.234 176.600 -0.116 0.000 1.132 107 K CA 0.642 56.857 56.287 -0.119 0.000 0.935 107 K CB 0.306 32.812 32.500 0.010 0.000 1.089 107 K HN 0.783 nan 8.250 nan 0.000 0.496 108 S N -0.114 115.557 115.700 -0.050 0.000 2.667 108 S HA 0.658 5.150 4.470 0.035 0.000 0.292 108 S C -0.949 173.712 174.600 0.101 0.000 1.126 108 S CA -0.750 57.452 58.200 0.002 0.000 0.881 108 S CB 3.106 66.308 63.200 0.004 0.000 1.132 108 S HN 0.118 nan 8.310 nan 0.000 0.492 109 E N -0.428 119.869 120.200 0.160 0.000 2.401 109 E HA 0.613 4.984 4.350 0.035 0.000 0.280 109 E C -2.147 174.447 176.600 -0.011 0.000 1.039 109 E CA -0.802 55.679 56.400 0.136 0.000 0.814 109 E CB 2.104 31.771 29.700 -0.054 0.000 1.275 109 E HN 0.770 nan 8.360 nan 0.000 0.448 110 I N 2.878 123.293 120.570 -0.258 0.000 2.534 110 I HA 0.488 4.679 4.170 0.035 0.000 0.288 110 I C -1.895 174.054 176.117 -0.280 0.000 1.077 110 I CA -0.685 60.384 61.300 -0.385 0.000 1.051 110 I CB 1.644 39.155 38.000 -0.816 0.000 1.234 110 I HN 0.322 nan 8.210 nan 0.000 0.425 111 V N 7.441 127.237 119.914 -0.196 0.000 2.540 111 V HA 0.537 4.678 4.120 0.035 0.000 0.302 111 V C -0.661 175.373 176.094 -0.099 0.000 1.035 111 V CA -0.604 61.613 62.300 -0.138 0.000 0.873 111 V CB 1.923 33.671 31.823 -0.125 0.000 0.992 111 V HN 0.479 nan 8.190 nan 0.000 0.428 112 V N 6.519 126.392 119.914 -0.069 0.000 2.443 112 V HA 0.419 4.560 4.120 0.035 0.000 0.293 112 V C -2.363 173.723 176.094 -0.014 0.000 1.021 112 V CA -1.888 60.398 62.300 -0.024 0.000 0.848 112 V CB 2.010 33.829 31.823 -0.006 0.000 0.998 112 V HN 0.714 nan 8.190 nan 0.000 0.424 113 P HA 0.221 nan 4.420 nan 0.000 0.268 113 P C -0.874 176.250 177.300 -0.294 0.000 1.205 113 P CA 0.011 62.977 63.100 -0.224 0.000 0.771 113 P CB 1.088 32.585 31.700 -0.339 0.000 0.858 114 I N 3.861 124.239 120.570 -0.321 0.000 2.321 114 I HA 0.323 4.514 4.170 0.035 0.000 0.291 114 I C 0.366 176.283 176.117 -0.333 0.000 0.998 114 I CA -0.645 60.551 61.300 -0.173 0.000 1.227 114 I CB -0.374 37.615 38.000 -0.019 0.000 1.368 114 I HN 0.192 nan 8.210 nan 0.000 0.466 115 F N 4.917 124.887 119.950 0.034 0.000 2.458 115 F HA 0.561 5.096 4.527 0.012 0.000 0.330 115 F C 0.513 176.324 175.800 0.018 0.000 1.082 115 F CA -0.754 57.260 58.000 0.024 0.000 0.995 115 F CB 1.576 40.587 39.000 0.019 0.000 1.170 115 F HN 0.322 nan 8.300 nan 0.000 0.478 116 K N 2.064 122.584 120.400 0.199 0.000 2.578 116 K HA 0.212 4.553 4.320 0.035 0.000 0.250 116 K C -1.291 175.372 176.600 0.105 0.000 0.955 116 K CA -0.544 55.812 56.287 0.115 0.000 0.825 116 K CB 0.838 33.374 32.500 0.061 0.000 1.151 116 K HN 0.685 nan 8.250 nan 0.000 0.432 117 D N 4.624 125.074 120.400 0.082 0.000 2.740 117 D HA -0.206 4.456 4.640 0.035 0.000 0.231 117 D C -0.551 175.788 176.300 0.066 0.000 1.194 117 D CA 1.824 55.858 54.000 0.057 0.000 0.673 117 D CB -0.720 40.104 40.800 0.039 0.000 0.995 117 D HN 0.955 nan 8.370 nan 0.000 0.411 118 D N -2.458 117.991 120.400 0.082 0.000 2.911 118 D HA -0.202 4.459 4.640 0.035 0.000 0.199 118 D C 0.188 176.586 176.300 0.164 0.000 1.041 118 D CA 1.767 55.816 54.000 0.082 0.000 1.013 118 D CB -0.341 40.482 40.800 0.038 0.000 1.093 118 D HN 0.393 nan 8.370 nan 0.000 0.431 119 K N 0.326 120.842 120.400 0.194 0.000 2.385 119 K HA 0.655 4.997 4.320 0.035 0.000 0.248 119 K C -0.982 175.713 176.600 0.159 0.000 0.955 119 K CA -0.760 55.633 56.287 0.176 0.000 0.816 119 K CB 1.276 33.829 32.500 0.088 0.000 1.250 119 K HN 0.063 nan 8.250 nan 0.000 0.434 120 I N 6.007 126.600 120.570 0.038 0.000 2.396 120 I HA 0.188 4.379 4.170 0.035 0.000 0.289 120 I C 1.274 177.329 176.117 -0.104 0.000 1.056 120 I CA -0.138 61.044 61.300 -0.197 0.000 1.365 120 I CB 0.628 38.456 38.000 -0.286 0.000 1.407 120 I HN 0.635 nan 8.210 nan 0.000 0.509 121 I N 2.236 122.742 120.570 -0.107 0.000 3.968 121 I HA 0.551 4.742 4.170 0.035 0.000 0.328 121 I C 0.777 176.877 176.117 -0.029 0.000 1.290 121 I CA -0.045 61.227 61.300 -0.046 0.000 1.163 121 I CB 0.301 38.284 38.000 -0.028 0.000 1.024 121 I HN 0.664 nan 8.210 nan 0.000 0.413 122 G N 1.243 110.011 108.800 -0.053 0.000 2.336 122 G HA2 0.438 4.420 3.960 0.035 0.000 0.286 122 G HA3 0.438 4.420 3.960 0.035 0.000 0.286 122 G C -1.450 173.459 174.900 0.016 0.000 1.269 122 G CA 0.073 45.188 45.100 0.026 0.000 0.873 122 G HN 0.543 nan 8.290 nan 0.000 0.494 123 V N -2.452 117.543 119.914 0.135 0.000 3.048 123 V HA 0.854 4.996 4.120 0.035 0.000 0.303 123 V C -1.118 175.093 176.094 0.195 0.000 1.214 123 V CA -1.021 61.342 62.300 0.105 0.000 0.984 123 V CB 1.531 33.373 31.823 0.031 0.000 1.054 123 V HN 1.773 nan 8.190 nan 0.000 0.430 124 L N 2.560 123.836 121.223 0.089 0.000 2.307 124 L HA 0.930 5.291 4.340 0.035 0.000 0.282 124 L C -0.710 176.098 176.870 -0.105 0.000 1.051 124 L CA 0.552 55.313 54.840 -0.131 0.000 0.804 124 L CB 1.237 43.239 42.059 -0.096 0.000 1.197 124 L HN 1.038 nan 8.230 nan 0.000 0.431 125 D N 4.533 124.864 120.400 -0.116 0.000 2.757 125 D HA 0.553 5.214 4.640 0.035 0.000 0.249 125 D C -1.358 174.971 176.300 0.048 0.000 1.168 125 D CA -0.111 53.899 54.000 0.016 0.000 0.870 125 D CB 1.136 42.035 40.800 0.165 0.000 1.411 125 D HN 0.531 nan 8.370 nan 0.000 0.525 126 I N 2.384 122.947 120.570 -0.012 0.000 2.512 126 I HA 0.304 4.495 4.170 0.035 0.000 0.287 126 I C -0.688 175.530 176.117 0.168 0.000 1.069 126 I CA -0.917 60.423 61.300 0.066 0.000 1.056 126 I CB 2.081 40.024 38.000 -0.094 0.000 1.229 126 I HN 0.182 nan 8.210 nan 0.000 0.429 127 D N 4.339 124.905 120.400 0.277 0.000 2.229 127 D HA 0.765 5.426 4.640 0.035 0.000 0.249 127 D C -0.555 175.904 176.300 0.265 0.000 1.027 127 D CA 0.006 54.147 54.000 0.236 0.000 0.923 127 D CB 2.124 43.033 40.800 0.183 0.000 1.174 127 D HN 0.652 nan 8.370 nan 0.000 0.443 128 A N 1.954 124.877 122.820 0.173 0.000 2.414 128 A HA 0.558 4.899 4.320 0.035 0.000 0.306 128 A C -2.228 175.372 177.584 0.027 0.000 1.054 128 A CA -1.237 50.839 52.037 0.065 0.000 0.724 128 A CB 2.043 20.981 19.000 -0.103 0.000 1.267 128 A HN 0.403 nan 8.150 nan 0.000 0.418 129 P HA 0.079 nan 4.420 nan 0.000 0.245 129 P C 0.129 177.437 177.300 0.014 0.000 1.212 129 P CA 0.721 63.839 63.100 0.029 0.000 0.774 129 P CB -0.419 31.305 31.700 0.040 0.000 0.999 130 I N -3.601 116.958 120.570 -0.018 0.000 3.002 130 I HA 0.570 4.761 4.170 0.035 0.000 0.310 130 I C -0.357 175.736 176.117 -0.040 0.000 1.087 130 I CA -1.254 60.033 61.300 -0.022 0.000 1.017 130 I CB 2.237 40.212 38.000 -0.041 0.000 1.226 130 I HN -0.342 nan 8.210 nan 0.000 0.443 131 T N -1.225 113.319 114.554 -0.017 0.000 2.904 131 T HA 0.299 4.670 4.350 0.035 0.000 0.290 131 T C 0.135 174.810 174.700 -0.043 0.000 1.018 131 T CA 0.047 62.138 62.100 -0.014 0.000 1.075 131 T CB 0.993 69.878 68.868 0.028 0.000 0.986 131 T HN 0.917 nan 8.240 nan 0.000 0.523 132 D N -0.637 119.742 120.400 -0.036 0.000 2.945 132 D HA -0.168 4.493 4.640 0.035 0.000 0.225 132 D C 1.144 177.376 176.300 -0.113 0.000 1.158 132 D CA 0.829 54.806 54.000 -0.038 0.000 0.805 132 D CB -0.461 40.330 40.800 -0.016 0.000 1.098 132 D HN 0.649 nan 8.370 nan 0.000 0.426 133 R N 0.038 120.384 120.500 -0.256 0.000 2.127 133 R HA -0.013 4.348 4.340 0.035 0.000 0.238 133 R C 0.044 175.954 176.300 -0.650 0.000 1.134 133 R CA 1.410 57.178 56.100 -0.554 0.000 0.975 133 R CB -0.060 29.669 30.300 -0.952 0.000 0.865 133 R HN 0.245 nan 8.270 nan 0.000 0.447 134 F N 1.312 121.278 119.950 0.027 0.000 2.402 134 F HA 0.278 4.833 4.527 0.047 0.000 0.355 134 F C -0.219 175.594 175.800 0.022 0.000 1.123 134 F CA -1.806 56.216 58.000 0.036 0.000 1.021 134 F CB 1.164 40.179 39.000 0.025 0.000 1.160 134 F HN 0.054 nan 8.300 nan 0.000 0.451 135 D N 0.008 120.510 120.400 0.171 0.000 2.437 135 D HA 0.205 4.866 4.640 0.035 0.000 0.259 135 D C 0.553 176.899 176.300 0.077 0.000 1.118 135 D CA -0.561 53.498 54.000 0.099 0.000 1.017 135 D CB 0.686 41.526 40.800 0.067 0.000 1.120 135 D HN 0.269 nan 8.370 nan 0.000 0.541 136 D N -0.792 119.628 120.400 0.032 0.000 2.203 136 D HA -0.233 4.428 4.640 0.035 0.000 0.199 136 D C 1.360 177.628 176.300 -0.054 0.000 0.997 136 D CA 1.060 55.055 54.000 -0.009 0.000 0.863 136 D CB -0.213 40.577 40.800 -0.017 0.000 0.928 136 D HN 0.556 nan 8.370 nan 0.000 0.458 137 N N 0.147 118.824 118.700 -0.039 0.000 2.142 137 N HA -0.142 4.619 4.740 0.035 0.000 0.186 137 N C 1.069 176.472 175.510 -0.178 0.000 1.023 137 N CA 0.915 53.898 53.050 -0.111 0.000 0.852 137 N CB 0.207 38.696 38.487 0.004 0.000 0.998 137 N HN 0.056 nan 8.380 nan 0.000 0.424 138 D N 1.137 121.536 120.400 -0.002 0.000 2.104 138 D HA -0.196 4.465 4.640 0.035 0.000 0.194 138 D C 1.842 178.086 176.300 -0.093 0.000 0.994 138 D CA 0.978 55.002 54.000 0.039 0.000 0.830 138 D CB -0.207 40.823 40.800 0.384 0.000 0.959 138 D HN 0.379 nan 8.370 nan 0.000 0.452 139 K N 1.069 121.441 120.400 -0.047 0.000 2.001 139 K HA -0.213 4.128 4.320 0.035 0.000 0.214 139 K C 1.962 178.485 176.600 -0.127 0.000 1.050 139 K CA 1.525 57.764 56.287 -0.081 0.000 0.934 139 K CB -0.011 32.459 32.500 -0.050 0.000 0.718 139 K HN 0.072 nan 8.250 nan 0.000 0.443 140 E N -0.553 119.538 120.200 -0.182 0.000 2.070 140 E HA -0.234 4.137 4.350 0.035 0.000 0.197 140 E C 2.073 178.538 176.600 -0.226 0.000 1.004 140 E CA 1.939 58.209 56.400 -0.217 0.000 0.805 140 E CB -0.221 29.302 29.700 -0.296 0.000 0.744 140 E HN 0.549 nan 8.360 nan 0.000 0.451 141 H N -0.053 118.832 119.070 -0.309 0.000 2.423 141 H HA -0.016 4.558 4.556 0.029 0.000 0.297 141 H C 2.154 177.358 175.328 -0.207 0.000 1.075 141 H CA 0.660 56.491 56.048 -0.362 0.000 1.342 141 H CB 0.153 29.363 29.762 -0.920 0.000 1.395 141 H HN 0.066 nan 8.280 nan 0.000 0.530 142 L N 0.407 121.584 121.223 -0.077 0.000 2.093 142 L HA -0.152 4.209 4.340 0.035 0.000 0.208 142 L C 2.039 178.922 176.870 0.022 0.000 1.085 142 L CA 1.230 56.080 54.840 0.017 0.000 0.755 142 L CB -0.176 41.874 42.059 -0.016 0.000 0.904 142 L HN 0.394 nan 8.230 nan 0.000 0.435 143 E N 0.012 120.208 120.200 -0.008 0.000 2.150 143 E HA -0.180 4.191 4.350 0.035 0.000 0.193 143 E C 2.281 178.904 176.600 0.039 0.000 0.985 143 E CA 0.974 57.385 56.400 0.019 0.000 0.814 143 E CB -0.115 29.584 29.700 -0.002 0.000 0.752 143 E HN 0.487 nan 8.360 nan 0.000 0.466 144 A N 1.480 124.320 122.820 0.034 0.000 1.902 144 A HA -0.176 4.166 4.320 0.035 0.000 0.217 144 A C 2.105 179.733 177.584 0.074 0.000 1.181 144 A CA 1.024 53.096 52.037 0.058 0.000 0.623 144 A CB -0.360 18.694 19.000 0.091 0.000 0.818 144 A HN 0.107 nan 8.150 nan 0.000 0.443 145 I N -0.112 120.511 120.570 0.088 0.000 2.226 145 I HA -0.161 4.030 4.170 0.035 0.000 0.245 145 I C 2.500 178.676 176.117 0.098 0.000 1.100 145 I CA 1.034 62.394 61.300 0.099 0.000 1.374 145 I CB -1.436 36.639 38.000 0.124 0.000 1.057 145 I HN 0.129 nan 8.210 nan 0.000 0.413 146 V N 1.209 121.184 119.914 0.101 0.000 2.343 146 V HA -0.269 3.872 4.120 0.035 0.000 0.247 146 V C 2.632 178.783 176.094 0.095 0.000 1.051 146 V CA 1.790 64.159 62.300 0.115 0.000 1.036 146 V CB -0.688 31.207 31.823 0.119 0.000 0.654 146 V HN 0.313 nan 8.190 nan 0.000 0.451 147 K N 0.908 121.356 120.400 0.082 0.000 2.063 147 K HA -0.142 4.199 4.320 0.035 0.000 0.208 147 K C 1.784 178.416 176.600 0.054 0.000 1.048 147 K CA 1.811 58.138 56.287 0.068 0.000 0.928 147 K CB -0.750 31.782 32.500 0.053 0.000 0.713 147 K HN 0.464 nan 8.250 nan 0.000 0.442 148 I N 0.169 120.769 120.570 0.051 0.000 2.286 148 I HA -0.265 3.927 4.170 0.035 0.000 0.248 148 I C 2.175 178.305 176.117 0.022 0.000 1.115 148 I CA 1.208 62.529 61.300 0.035 0.000 1.392 148 I CB -0.208 37.814 38.000 0.037 0.000 1.065 148 I HN 0.116 nan 8.210 nan 0.000 0.418 149 I N 0.510 121.099 120.570 0.032 0.000 2.233 149 I HA -0.239 3.952 4.170 0.035 0.000 0.243 149 I C 2.351 178.473 176.117 0.008 0.000 1.093 149 I CA 1.352 62.655 61.300 0.005 0.000 1.380 149 I CB -0.323 37.684 38.000 0.011 0.000 1.067 149 I HN 0.173 nan 8.210 nan 0.000 0.413 150 E N 0.601 120.825 120.200 0.040 0.000 2.204 150 E HA -0.253 4.118 4.350 0.035 0.000 0.195 150 E C 1.975 178.602 176.600 0.046 0.000 0.990 150 E CA 0.938 57.370 56.400 0.054 0.000 0.821 150 E CB 0.039 29.795 29.700 0.093 0.000 0.750 150 E HN 0.189 nan 8.360 nan 0.000 0.477 151 K N 0.484 120.905 120.400 0.036 0.000 2.097 151 K HA -0.098 4.243 4.320 0.035 0.000 0.205 151 K C 2.067 178.688 176.600 0.036 0.000 1.050 151 K CA 1.042 57.350 56.287 0.035 0.000 0.938 151 K CB 0.071 32.586 32.500 0.026 0.000 0.718 151 K HN -0.000 nan 8.250 nan 0.000 0.442 152 Q N -0.203 119.597 119.800 0.001 0.000 2.230 152 Q HA 0.026 4.388 4.340 0.035 0.000 0.202 152 Q C 1.857 177.882 176.000 0.043 0.000 0.963 152 Q CA 0.926 56.702 55.803 -0.044 0.000 0.866 152 Q CB 0.141 28.807 28.738 -0.120 0.000 0.931 152 Q HN 0.337 nan 8.270 nan 0.000 0.452 153 L N -0.087 121.159 121.223 0.038 0.000 2.446 153 L HA 0.179 4.540 4.340 0.035 0.000 0.219 153 L C 1.239 178.149 176.870 0.067 0.000 1.116 153 L CA -0.176 54.693 54.840 0.047 0.000 0.844 153 L CB -0.397 41.664 42.059 0.004 0.000 0.970 153 L HN -0.050 nan 8.230 nan 0.000 0.457 154 A N 0.000 122.864 122.820 0.073 0.000 2.254 154 A HA 0.000 4.341 4.320 0.035 0.000 0.244 154 A CA 0.000 52.074 52.037 0.061 0.000 0.836 154 A CB 0.000 19.035 19.000 0.058 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486