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_B 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 0.000 174.693 174.700 -0.011 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 T N 3.697 118.244 114.554 -0.011 0.000 2.733 3 T HA 0.550 4.906 4.350 0.010 0.000 0.294 3 T C 0.539 175.228 174.700 -0.018 0.000 0.956 3 T CA -0.490 61.602 62.100 -0.014 0.000 0.987 3 T CB 0.491 69.353 68.868 -0.010 0.000 0.920 3 T HN 0.368 nan 8.240 nan 0.000 0.470 4 I N 4.366 124.921 120.570 -0.025 0.000 2.948 4 I HA -0.084 4.092 4.170 0.010 0.000 0.284 4 I C 0.829 176.931 176.117 -0.025 0.000 1.181 4 I CA 0.064 61.345 61.300 -0.031 0.000 1.372 4 I CB -0.303 37.670 38.000 -0.044 0.000 1.443 4 I HN 0.462 nan 8.210 nan 0.000 0.554 5 N N 8.788 127.472 118.700 -0.026 0.000 2.431 5 N HA 0.180 4.926 4.740 0.010 0.000 0.265 5 N C -2.052 173.436 175.510 -0.036 0.000 1.184 5 N CA -1.018 52.016 53.050 -0.026 0.000 0.943 5 N CB 0.555 39.026 38.487 -0.026 0.000 1.080 5 N HN 0.287 nan 8.380 nan 0.000 0.477 6 P HA -0.076 nan 4.420 nan 0.000 0.268 6 P C -0.146 177.100 177.300 -0.091 0.000 1.189 6 P CA 0.311 63.388 63.100 -0.038 0.000 0.771 6 P CB 0.349 32.040 31.700 -0.016 0.000 0.822 7 T N -1.556 112.900 114.554 -0.163 0.000 2.770 7 T HA 0.275 4.631 4.350 0.010 0.000 0.283 7 T C 0.052 174.537 174.700 -0.358 0.000 0.988 7 T CA -0.953 60.955 62.100 -0.320 0.000 0.957 7 T CB 0.179 68.713 68.868 -0.557 0.000 0.930 7 T HN 0.365 nan 8.240 nan 0.000 0.443 8 N N 3.017 121.571 118.700 -0.242 0.000 3.103 8 N HA 0.065 4.811 4.740 0.010 0.000 0.305 8 N C 0.309 175.713 175.510 -0.178 0.000 1.232 8 N CA -0.537 52.418 53.050 -0.158 0.000 1.190 8 N CB -0.157 38.276 38.487 -0.090 0.000 1.461 8 N HN 0.636 nan 8.380 nan 0.000 0.538 9 Y N 0.578 120.771 120.300 -0.179 0.000 2.172 9 Y HA -0.339 4.217 4.550 0.009 0.000 0.280 9 Y C 2.483 178.258 175.900 -0.207 0.000 1.209 9 Y CA 1.541 59.486 58.100 -0.258 0.000 1.171 9 Y CB -0.762 37.309 38.460 -0.649 0.000 0.965 9 Y HN 0.421 nan 8.280 nan 0.000 0.520 10 T N 0.258 114.781 114.554 -0.051 0.000 2.607 10 T HA -0.256 4.100 4.350 0.010 0.000 0.267 10 T C 1.946 176.642 174.700 -0.005 0.000 1.049 10 T CA 1.649 63.737 62.100 -0.020 0.000 1.162 10 T CB -0.808 68.052 68.868 -0.012 0.000 0.863 10 T HN 0.251 nan 8.240 nan 0.000 0.424 11 L N 1.124 122.334 121.223 -0.022 0.000 2.046 11 L HA 0.038 4.384 4.340 0.010 0.000 0.208 11 L C 2.191 179.053 176.870 -0.013 0.000 1.077 11 L CA 1.427 56.255 54.840 -0.019 0.000 0.747 11 L CB -0.950 41.089 42.059 -0.033 0.000 0.896 11 L HN 0.188 nan 8.230 nan 0.000 0.432 12 L N -0.077 121.133 121.223 -0.022 0.000 2.013 12 L HA -0.280 4.066 4.340 0.010 0.000 0.212 12 L C 2.468 179.362 176.870 0.039 0.000 1.073 12 L CA 2.099 56.939 54.840 -0.000 0.000 0.753 12 L CB -0.796 41.256 42.059 -0.012 0.000 0.890 12 L HN 0.438 nan 8.230 nan 0.000 0.432 13 K N -0.653 119.783 120.400 0.059 0.000 2.211 13 K HA -0.205 4.121 4.320 0.010 0.000 0.203 13 K C 2.022 178.645 176.600 0.038 0.000 1.050 13 K CA 1.036 57.361 56.287 0.064 0.000 0.945 13 K CB 0.097 32.642 32.500 0.075 0.000 0.732 13 K HN 0.108 nan 8.250 nan 0.000 0.451 14 K N 1.166 121.580 120.400 0.025 0.000 2.076 14 K HA -0.049 4.277 4.320 0.010 0.000 0.204 14 K C 1.952 178.558 176.600 0.009 0.000 1.051 14 K CA 1.256 57.552 56.287 0.015 0.000 0.949 14 K CB 0.120 32.625 32.500 0.008 0.000 0.726 14 K HN 0.107 nan 8.250 nan 0.000 0.443 15 Q N -0.665 119.139 119.800 0.007 0.000 2.119 15 Q HA -0.060 4.286 4.340 0.010 0.000 0.201 15 Q C 2.012 178.016 176.000 0.007 0.000 0.972 15 Q CA 1.318 57.123 55.803 0.002 0.000 0.847 15 Q CB -0.117 28.619 28.738 -0.004 0.000 0.903 15 Q HN 0.334 nan 8.270 nan 0.000 0.433 16 A N 1.275 124.106 122.820 0.018 0.000 1.858 16 A HA -0.123 4.203 4.320 0.010 0.000 0.216 16 A C 2.322 179.912 177.584 0.010 0.000 1.190 16 A CA 1.630 53.681 52.037 0.023 0.000 0.617 16 A CB -0.883 18.144 19.000 0.045 0.000 0.827 16 A HN 0.389 nan 8.150 nan 0.000 0.443 17 A N -0.895 121.932 122.820 0.012 0.000 1.877 17 A HA -0.126 4.200 4.320 0.010 0.000 0.216 17 A C 2.505 180.085 177.584 -0.007 0.000 1.186 17 A CA 2.294 54.332 52.037 0.002 0.000 0.620 17 A CB -1.100 17.905 19.000 0.009 0.000 0.822 17 A HN 0.563 nan 8.150 nan 0.000 0.443 18 S N -0.717 114.981 115.700 -0.004 0.000 2.359 18 S HA -0.181 4.295 4.470 0.010 0.000 0.224 18 S C 1.952 176.544 174.600 -0.014 0.000 1.035 18 S CA 1.663 59.858 58.200 -0.008 0.000 1.018 18 S CB -0.508 62.689 63.200 -0.005 0.000 0.876 18 S HN 0.518 nan 8.310 nan 0.000 0.448 19 L N 2.143 123.358 121.223 -0.013 0.000 2.043 19 L HA 0.031 4.377 4.340 0.010 0.000 0.212 19 L C 1.749 178.602 176.870 -0.028 0.000 1.075 19 L CA 2.073 56.903 54.840 -0.018 0.000 0.752 19 L CB -0.549 41.503 42.059 -0.012 0.000 0.891 19 L HN 0.685 nan 8.230 nan 0.000 0.432 20 I N -3.322 117.227 120.570 -0.036 0.000 3.941 20 I HA 0.221 4.397 4.170 0.010 0.000 0.335 20 I C 0.630 176.698 176.117 -0.082 0.000 1.402 20 I CA -0.429 60.835 61.300 -0.059 0.000 1.112 20 I CB -0.409 37.550 38.000 -0.067 0.000 1.043 20 I HN 0.137 nan 8.210 nan 0.000 0.395 21 E N 2.242 122.408 120.200 -0.057 0.000 2.413 21 E HA -0.109 4.247 4.350 0.010 0.000 0.263 21 E C -0.102 176.463 176.600 -0.059 0.000 1.015 21 E CA 0.672 57.039 56.400 -0.055 0.000 0.916 21 E CB 0.389 30.074 29.700 -0.025 0.000 0.947 21 E HN 0.504 nan 8.360 nan 0.000 0.440 22 D N 1.042 121.405 120.400 -0.062 0.000 2.978 22 D HA -0.165 4.481 4.640 0.010 0.000 0.205 22 D C -0.877 175.409 176.300 -0.025 0.000 1.093 22 D CA 1.307 55.304 54.000 -0.005 0.000 1.006 22 D CB -0.316 40.497 40.800 0.021 0.000 1.116 22 D HN 0.412 nan 8.370 nan 0.000 0.419 23 E N -0.593 119.512 120.200 -0.159 0.000 2.191 23 E HA 0.452 4.808 4.350 0.010 0.000 0.274 23 E C 0.255 176.657 176.600 -0.331 0.000 0.948 23 E CA -0.270 56.060 56.400 -0.117 0.000 0.802 23 E CB 1.323 30.976 29.700 -0.078 0.000 1.137 23 E HN 0.371 nan 8.360 nan 0.000 0.397 24 H N -0.887 118.203 119.070 0.034 0.000 3.398 24 H HA 0.048 4.610 4.556 0.009 0.000 0.260 24 H C -0.080 175.263 175.328 0.025 0.000 1.189 24 H CA -0.201 55.859 56.048 0.020 0.000 1.145 24 H CB 0.530 30.300 29.762 0.013 0.000 1.599 24 H HN 0.401 nan 8.280 nan 0.000 0.615 25 H N 1.982 121.076 119.070 0.039 0.000 2.944 25 H HA 0.016 4.577 4.556 0.007 0.000 0.278 25 H C 1.278 176.582 175.328 -0.039 0.000 1.083 25 H CA 0.040 56.091 56.048 0.005 0.000 1.479 25 H CB 0.535 30.295 29.762 -0.004 0.000 1.486 25 H HN 0.366 nan 8.280 nan 0.000 0.493 26 M N 4.918 124.356 119.600 -0.270 0.000 2.088 26 M HA -0.238 4.248 4.480 0.010 0.000 0.256 26 M C 1.131 177.352 176.300 -0.132 0.000 1.071 26 M CA 1.796 56.978 55.300 -0.197 0.000 1.097 26 M CB 0.024 32.498 32.600 -0.211 0.000 1.315 26 M HN 0.565 nan 8.290 nan 0.000 0.406 27 I N 0.744 121.252 120.570 -0.104 0.000 2.208 27 I HA -0.232 3.944 4.170 0.010 0.000 0.245 27 I C 2.763 178.932 176.117 0.087 0.000 1.097 27 I CA 1.642 62.965 61.300 0.039 0.000 1.363 27 I CB -2.070 36.024 38.000 0.157 0.000 1.051 27 I HN 0.397 nan 8.210 nan 0.000 0.413 28 A N 1.132 124.103 122.820 0.252 0.000 1.858 28 A HA -0.179 4.147 4.320 0.010 0.000 0.216 28 A C 2.405 179.985 177.584 -0.007 0.000 1.190 28 A CA 1.492 53.564 52.037 0.059 0.000 0.617 28 A CB -0.834 18.170 19.000 0.007 0.000 0.827 28 A HN 0.357 nan 8.150 nan 0.000 0.443 29 I N -0.900 119.660 120.570 -0.016 0.000 2.163 29 I HA -0.275 3.901 4.170 0.010 0.000 0.243 29 I C 2.381 178.400 176.117 -0.162 0.000 1.085 29 I CA 1.148 62.396 61.300 -0.088 0.000 1.347 29 I CB -0.368 37.565 38.000 -0.112 0.000 1.044 29 I HN 0.243 nan 8.210 nan 0.000 0.408 30 L N 0.287 121.349 121.223 -0.268 0.000 2.017 30 L HA -0.203 4.143 4.340 0.010 0.000 0.208 30 L C 2.720 179.503 176.870 -0.145 0.000 1.073 30 L CA 1.782 56.317 54.840 -0.509 0.000 0.745 30 L CB -0.900 40.792 42.059 -0.611 0.000 0.894 30 L HN 0.146 nan 8.230 nan 0.000 0.432 31 S N -0.257 115.400 115.700 -0.070 0.000 2.351 31 S HA -0.200 4.276 4.470 0.010 0.000 0.220 31 S C 1.792 176.384 174.600 -0.013 0.000 1.035 31 S CA 1.539 59.723 58.200 -0.026 0.000 1.031 31 S CB -0.501 62.669 63.200 -0.050 0.000 0.928 31 S HN 0.466 nan 8.310 nan 0.000 0.433 32 N N 0.834 119.517 118.700 -0.027 0.000 2.223 32 N HA 0.012 4.758 4.740 0.010 0.000 0.185 32 N C 1.601 177.119 175.510 0.014 0.000 1.016 32 N CA 0.923 53.961 53.050 -0.019 0.000 0.863 32 N CB -0.343 38.126 38.487 -0.029 0.000 0.983 32 N HN 0.262 nan 8.380 nan 0.000 0.429 33 M N 0.540 120.165 119.600 0.042 0.000 2.132 33 M HA -0.063 4.423 4.480 0.010 0.000 0.263 33 M C 2.282 178.689 176.300 0.179 0.000 1.065 33 M CA 1.044 56.413 55.300 0.116 0.000 1.122 33 M CB -1.337 31.353 32.600 0.150 0.000 1.365 33 M HN 0.185 nan 8.290 nan 0.000 0.411 34 S N 0.598 116.456 115.700 0.265 0.000 2.383 34 S HA -0.107 4.369 4.470 0.010 0.000 0.229 34 S C 2.097 176.699 174.600 0.004 0.000 1.030 34 S CA 1.424 59.705 58.200 0.134 0.000 1.002 34 S CB -0.670 62.598 63.200 0.113 0.000 0.829 34 S HN 0.419 nan 8.310 nan 0.000 0.467 35 A N 1.910 124.728 122.820 -0.005 0.000 1.873 35 A HA 0.129 4.455 4.320 0.010 0.000 0.215 35 A C 2.251 179.824 177.584 -0.019 0.000 1.186 35 A CA 1.480 53.495 52.037 -0.037 0.000 0.616 35 A CB -0.991 17.982 19.000 -0.045 0.000 0.823 35 A HN 0.542 nan 8.150 nan 0.000 0.442 36 L N -0.650 120.574 121.223 0.003 0.000 1.989 36 L HA -0.164 4.182 4.340 0.010 0.000 0.211 36 L C 2.190 179.064 176.870 0.007 0.000 1.071 36 L CA 1.827 56.670 54.840 0.005 0.000 0.749 36 L CB -0.651 41.419 42.059 0.019 0.000 0.890 36 L HN 0.262 nan 8.230 nan 0.000 0.431 37 L N 0.019 121.257 121.223 0.024 0.000 2.042 37 L HA -0.235 4.111 4.340 0.010 0.000 0.210 37 L C 2.423 179.294 176.870 0.002 0.000 1.076 37 L CA 1.907 56.761 54.840 0.022 0.000 0.749 37 L CB -1.613 40.463 42.059 0.028 0.000 0.893 37 L HN 0.497 nan 8.230 nan 0.000 0.432 38 N N -0.474 118.217 118.700 -0.015 0.000 2.289 38 N HA -0.175 4.571 4.740 0.010 0.000 0.184 38 N C 1.265 176.764 175.510 -0.018 0.000 1.016 38 N CA 1.152 54.189 53.050 -0.022 0.000 0.872 38 N CB -0.020 38.437 38.487 -0.049 0.000 0.973 38 N HN 0.287 nan 8.380 nan 0.000 0.433 39 D N -0.896 119.490 120.400 -0.022 0.000 2.323 39 D HA 0.067 4.713 4.640 0.010 0.000 0.209 39 D C 0.193 176.475 176.300 -0.030 0.000 0.973 39 D CA 0.563 54.548 54.000 -0.025 0.000 0.874 39 D CB -0.033 40.751 40.800 -0.026 0.000 0.930 39 D HN 0.333 nan 8.370 nan 0.000 0.521 40 N N 0.080 118.759 118.700 -0.034 0.000 2.291 40 N HA 0.149 4.895 4.740 0.010 0.000 0.244 40 N C -0.471 174.993 175.510 -0.077 0.000 1.216 40 N CA 0.011 53.025 53.050 -0.060 0.000 0.879 40 N CB 1.842 40.285 38.487 -0.073 0.000 1.167 40 N HN 0.095 nan 8.380 nan 0.000 0.515 41 L N 1.103 122.305 121.223 -0.035 0.000 2.406 41 L HA 0.322 4.668 4.340 0.010 0.000 0.270 41 L C -0.572 176.301 176.870 0.004 0.000 0.982 41 L CA -0.768 54.065 54.840 -0.011 0.000 0.843 41 L CB 2.099 44.192 42.059 0.058 0.000 1.225 41 L HN -0.132 nan 8.230 nan 0.000 0.412 42 D N 2.249 122.639 120.400 -0.016 0.000 2.313 42 D HA 0.175 4.821 4.640 0.010 0.000 0.247 42 D C 0.206 176.500 176.300 -0.010 0.000 1.094 42 D CA 0.301 54.294 54.000 -0.013 0.000 0.925 42 D CB 1.027 41.810 40.800 -0.027 0.000 1.188 42 D HN 0.403 nan 8.370 nan 0.000 0.430 43 Q N 0.110 119.906 119.800 -0.006 0.000 2.457 43 Q HA -0.165 4.181 4.340 0.010 0.000 0.333 43 Q C -1.360 174.637 176.000 -0.005 0.000 1.448 43 Q CA 1.119 56.913 55.803 -0.015 0.000 0.891 43 Q CB -1.585 27.123 28.738 -0.050 0.000 1.142 43 Q HN 0.480 nan 8.270 nan 0.000 0.375 44 I N -2.350 118.250 120.570 0.050 0.000 3.102 44 I HA 0.672 4.848 4.170 0.010 0.000 0.310 44 I C 0.284 176.479 176.117 0.130 0.000 1.246 44 I CA -0.538 60.831 61.300 0.115 0.000 0.979 44 I CB 2.082 40.191 38.000 0.182 0.000 1.267 44 I HN 0.172 nan 8.210 nan 0.000 0.451 45 N N 0.901 119.711 118.700 0.183 0.000 2.143 45 N HA 0.280 5.026 4.740 0.010 0.000 0.222 45 N C -0.999 174.720 175.510 0.348 0.000 1.264 45 N CA -0.321 52.859 53.050 0.217 0.000 0.897 45 N CB 0.567 39.161 38.487 0.179 0.000 1.092 45 N HN 0.827 nan 8.380 nan 0.000 0.516 46 W N 0.289 121.640 121.300 0.086 0.000 3.818 46 W HA 0.532 5.195 4.660 0.005 0.000 0.283 46 W C -2.174 174.365 176.519 0.032 0.000 1.265 46 W CA -0.898 56.489 57.345 0.070 0.000 1.226 46 W CB 1.253 30.727 29.460 0.023 0.000 1.281 46 W HN -0.105 nan 8.180 nan 0.000 0.539 47 V N 6.522 126.347 119.914 -0.149 0.000 2.655 47 V HA 0.952 5.078 4.120 0.010 0.000 0.301 47 V C -0.481 175.282 176.094 -0.552 0.000 1.082 47 V CA 0.592 62.791 62.300 -0.169 0.000 0.899 47 V CB 0.983 32.740 31.823 -0.110 0.000 1.014 47 V HN 1.045 nan 8.190 nan 0.000 0.429 48 G N 5.052 113.551 108.800 -0.502 0.000 2.570 48 G HA2 0.710 4.676 3.960 0.010 0.000 0.310 48 G HA3 0.710 4.676 3.960 0.010 0.000 0.310 48 G C -1.962 172.541 174.900 -0.663 0.000 1.266 48 G CA -0.552 44.208 45.100 -0.567 0.000 0.825 48 G HN 0.629 nan 8.290 nan 0.000 0.483 49 F N -0.846 119.153 119.950 0.081 0.000 2.588 49 F HA 0.691 5.223 4.527 0.007 0.000 0.310 49 F C -1.093 174.687 175.800 -0.034 0.000 1.082 49 F CA -0.714 57.335 58.000 0.081 0.000 0.929 49 F CB 2.430 41.450 39.000 0.034 0.000 1.254 49 F HN 0.361 nan 8.300 nan 0.000 0.455 50 Y N 2.114 122.568 120.300 0.257 0.000 2.468 50 Y HA 0.724 5.282 4.550 0.013 0.000 0.342 50 Y C -0.620 175.350 175.900 0.116 0.000 1.021 50 Y CA -0.893 57.296 58.100 0.148 0.000 1.079 50 Y CB 1.854 40.354 38.460 0.067 0.000 1.226 50 Y HN 0.324 nan 8.280 nan 0.000 0.460 51 L N 3.935 125.282 121.223 0.207 0.000 2.334 51 L HA 0.388 4.734 4.340 0.010 0.000 0.276 51 L C -0.922 176.010 176.870 0.103 0.000 1.014 51 L CA -0.995 53.916 54.840 0.118 0.000 0.815 51 L CB 1.424 43.522 42.059 0.066 0.000 1.268 51 L HN 0.374 nan 8.230 nan 0.000 0.428 52 L N 3.560 124.818 121.223 0.059 0.000 2.325 52 L HA 0.386 4.732 4.340 0.010 0.000 0.284 52 L C -0.562 176.332 176.870 0.039 0.000 1.089 52 L CA 0.602 55.467 54.840 0.041 0.000 0.836 52 L CB 0.229 42.292 42.059 0.007 0.000 1.184 52 L HN 0.746 nan 8.230 nan 0.000 0.444 53 E N 4.267 124.498 120.200 0.052 0.000 2.308 53 E HA 0.246 4.602 4.350 0.010 0.000 0.275 53 E C -0.711 175.921 176.600 0.053 0.000 0.890 53 E CA -0.679 55.750 56.400 0.048 0.000 0.754 53 E CB 1.395 31.127 29.700 0.053 0.000 1.207 53 E HN 0.357 nan 8.360 nan 0.000 0.426 54 Q N 2.047 121.871 119.800 0.041 0.000 2.435 54 Q HA -0.271 4.075 4.340 0.010 0.000 0.312 54 Q C -0.555 175.467 176.000 0.037 0.000 1.333 54 Q CA 0.990 56.816 55.803 0.038 0.000 0.883 54 Q CB -1.796 26.969 28.738 0.045 0.000 1.170 54 Q HN 0.831 nan 8.270 nan 0.000 0.443 55 N N -0.028 118.691 118.700 0.031 0.000 2.714 55 N HA -0.242 4.504 4.740 0.010 0.000 0.253 55 N C -0.540 174.987 175.510 0.030 0.000 1.024 55 N CA 2.030 55.095 53.050 0.025 0.000 0.726 55 N CB -0.298 38.200 38.487 0.018 0.000 0.908 55 N HN 0.855 nan 8.380 nan 0.000 0.542 56 E N -1.284 118.940 120.200 0.041 0.000 2.411 56 E HA 0.291 4.647 4.350 0.010 0.000 0.279 56 E C -1.507 175.134 176.600 0.068 0.000 1.132 56 E CA -0.978 55.452 56.400 0.051 0.000 0.876 56 E CB 0.117 29.863 29.700 0.076 0.000 1.335 56 E HN 0.090 nan 8.360 nan 0.000 0.436 57 L N 2.127 123.387 121.223 0.061 0.000 2.292 57 L HA 0.559 4.905 4.340 0.010 0.000 0.284 57 L C -0.389 176.593 176.870 0.186 0.000 1.065 57 L CA -0.695 54.205 54.840 0.100 0.000 0.806 57 L CB 0.761 42.813 42.059 -0.013 0.000 1.175 57 L HN 0.448 nan 8.230 nan 0.000 0.431 58 I N 3.959 124.670 120.570 0.235 0.000 2.498 58 I HA 0.194 4.370 4.170 0.010 0.000 0.290 58 I C -0.313 175.900 176.117 0.160 0.000 1.032 58 I CA -1.019 60.372 61.300 0.152 0.000 1.073 58 I CB 2.319 40.352 38.000 0.054 0.000 1.251 58 I HN 0.353 nan 8.210 nan 0.000 0.426 59 L N 5.728 126.965 121.223 0.025 0.000 2.601 59 L HA 0.235 4.581 4.340 0.010 0.000 0.277 59 L C 0.539 177.348 176.870 -0.101 0.000 1.219 59 L CA 1.005 55.660 54.840 -0.308 0.000 0.915 59 L CB -0.005 41.938 42.059 -0.193 0.000 1.160 59 L HN 0.737 nan 8.230 nan 0.000 0.494 60 G N 4.556 113.301 108.800 -0.091 0.000 2.971 60 G HA2 0.599 4.565 3.960 0.010 0.000 0.235 60 G HA3 0.599 4.565 3.960 0.010 0.000 0.235 60 G C -2.828 172.172 174.900 0.168 0.000 1.351 60 G CA -1.293 43.846 45.100 0.065 0.000 1.039 60 G HN 0.546 nan 8.290 nan 0.000 0.563 61 P HA 0.340 nan 4.420 nan 0.000 0.266 61 P C -0.872 176.524 177.300 0.160 0.000 1.193 61 P CA 0.435 63.584 63.100 0.082 0.000 0.770 61 P CB 0.300 32.028 31.700 0.046 0.000 0.836 62 F N -1.169 118.669 119.950 -0.187 0.000 2.807 62 F HA 0.504 5.036 4.527 0.009 0.000 0.316 62 F C -1.897 173.618 175.800 -0.476 0.000 1.162 62 F CA -1.110 56.598 58.000 -0.486 0.000 0.910 62 F CB 0.968 39.387 39.000 -0.967 0.000 1.314 62 F HN 0.031 nan 8.300 nan 0.000 0.454 63 Q N 1.634 121.214 119.800 -0.367 0.000 2.325 63 Q HA 0.715 5.061 4.340 0.010 0.000 0.270 63 Q C -0.006 175.851 176.000 -0.239 0.000 1.020 63 Q CA -0.120 55.505 55.803 -0.296 0.000 0.785 63 Q CB 1.465 30.078 28.738 -0.208 0.000 1.259 63 Q HN 1.324 nan 8.270 nan 0.000 0.452 64 G N 1.543 110.305 108.800 -0.064 0.000 2.332 64 G HA2 0.015 3.981 3.960 0.010 0.000 0.265 64 G HA3 0.015 3.981 3.960 0.010 0.000 0.265 64 G C -1.404 173.657 174.900 0.267 0.000 1.329 64 G CA -0.905 44.257 45.100 0.104 0.000 0.949 64 G HN 0.570 nan 8.290 nan 0.000 0.476 65 H N 1.046 120.381 119.070 0.441 0.000 2.508 65 H HA 0.559 5.121 4.556 0.011 0.000 0.358 65 H C -1.918 173.706 175.328 0.493 0.000 1.212 65 H CA -0.840 55.433 56.048 0.374 0.000 1.356 65 H CB 0.489 30.395 29.762 0.240 0.000 1.525 65 H HN 0.328 nan 8.280 nan 0.000 0.578 66 P HA 0.179 nan 4.420 nan 0.000 0.266 66 P C -1.116 176.291 177.300 0.179 0.000 1.193 66 P CA 0.335 63.664 63.100 0.382 0.000 0.770 66 P CB 0.657 32.515 31.700 0.262 0.000 0.836 67 A N 1.617 124.456 122.820 0.030 0.000 2.532 67 A HA 0.622 4.948 4.320 0.010 0.000 0.290 67 A C -0.465 177.089 177.584 -0.051 0.000 1.143 67 A CA -0.533 51.419 52.037 -0.143 0.000 0.728 67 A CB 0.740 19.451 19.000 -0.481 0.000 1.317 67 A HN 0.374 nan 8.150 nan 0.000 0.414 68 S N -0.183 115.484 115.700 -0.054 0.000 2.552 68 S HA 0.205 4.681 4.470 0.010 0.000 0.289 68 S C 1.262 175.922 174.600 0.100 0.000 1.304 68 S CA -0.304 57.910 58.200 0.022 0.000 1.063 68 S CB 1.025 64.218 63.200 -0.011 0.000 0.848 68 S HN 0.615 nan 8.310 nan 0.000 0.499 69 V N 2.715 122.658 119.914 0.049 0.000 2.535 69 V HA -0.015 4.111 4.120 0.010 0.000 0.246 69 V C 0.156 176.143 176.094 -0.180 0.000 1.045 69 V CA 1.277 63.526 62.300 -0.084 0.000 1.058 69 V CB -0.511 31.152 31.823 -0.267 0.000 0.689 69 V HN 0.776 nan 8.190 nan 0.000 0.461 70 H N -0.791 118.350 119.070 0.117 0.000 2.466 70 H HA 0.686 5.247 4.556 0.009 0.000 0.338 70 H C -0.687 174.635 175.328 -0.010 0.000 1.091 70 H CA -0.478 55.612 56.048 0.071 0.000 1.207 70 H CB 1.337 31.125 29.762 0.042 0.000 1.466 70 H HN 0.102 nan 8.280 nan 0.000 0.493 71 I N 5.037 125.627 120.570 0.033 0.000 2.476 71 I HA 0.241 4.417 4.170 0.010 0.000 0.281 71 I C -2.458 173.631 176.117 -0.048 0.000 1.040 71 I CA -2.217 59.025 61.300 -0.096 0.000 1.094 71 I CB 2.032 39.829 38.000 -0.338 0.000 1.219 71 I HN 0.395 nan 8.210 nan 0.000 0.450 72 P HA 0.115 nan 4.420 nan 0.000 0.269 72 P C -0.242 177.039 177.300 -0.031 0.000 1.215 72 P CA -0.253 62.838 63.100 -0.014 0.000 0.780 72 P CB 0.918 32.610 31.700 -0.013 0.000 0.898 73 I N 1.182 121.740 120.570 -0.019 0.000 2.710 73 I HA 0.024 4.200 4.170 0.010 0.000 0.286 73 I C 1.948 178.054 176.117 -0.019 0.000 1.181 73 I CA 1.276 62.564 61.300 -0.020 0.000 1.430 73 I CB -1.180 36.815 38.000 -0.009 0.000 1.367 73 I HN 0.866 nan 8.210 nan 0.000 0.577 74 G N 5.074 113.864 108.800 -0.017 0.000 2.184 74 G HA2 -0.297 3.669 3.960 0.010 0.000 0.264 74 G HA3 -0.297 3.669 3.960 0.010 0.000 0.264 74 G C 0.436 175.325 174.900 -0.018 0.000 0.975 74 G CA 0.456 45.548 45.100 -0.012 0.000 0.642 74 G HN 0.666 nan 8.290 nan 0.000 0.536 75 K N 0.394 120.778 120.400 -0.026 0.000 2.274 75 K HA 0.577 4.903 4.320 0.010 0.000 0.262 75 K C 0.895 177.484 176.600 -0.018 0.000 0.961 75 K CA 0.388 56.657 56.287 -0.030 0.000 0.833 75 K CB 1.044 33.521 32.500 -0.038 0.000 1.102 75 K HN 1.603 nan 8.250 nan 0.000 0.436 76 G N 1.021 109.838 108.800 0.028 0.000 2.741 76 G HA2 -0.258 3.708 3.960 0.010 0.000 0.222 76 G HA3 -0.258 3.708 3.960 0.010 0.000 0.222 76 G C 0.415 175.446 174.900 0.219 0.000 1.364 76 G CA -0.381 44.785 45.100 0.109 0.000 0.866 76 G HN 0.390 nan 8.290 nan 0.000 0.555 77 V N -0.286 119.690 119.914 0.103 0.000 2.453 77 V HA -0.140 3.986 4.120 0.010 0.000 0.247 77 V C 3.011 179.051 176.094 -0.090 0.000 1.048 77 V CA 2.538 64.791 62.300 -0.078 0.000 1.049 77 V CB -0.790 30.833 31.823 -0.334 0.000 0.672 77 V HN 0.882 nan 8.190 nan 0.000 0.457 78 C N 1.007 120.223 119.300 -0.140 0.000 2.489 78 C HA 0.028 4.494 4.460 0.010 0.000 0.279 78 C C 3.011 177.932 174.990 -0.114 0.000 1.266 78 C CA 0.823 59.743 59.018 -0.164 0.000 1.707 78 C CB -1.561 25.985 27.740 -0.323 0.000 2.059 78 C HN 0.636 nan 8.230 nan 0.000 0.481 79 G N -0.021 108.713 108.800 -0.109 0.000 2.450 79 G HA2 -0.209 3.757 3.960 0.010 0.000 0.220 79 G HA3 -0.209 3.757 3.960 0.010 0.000 0.220 79 G C 1.657 176.544 174.900 -0.022 0.000 1.130 79 G CA 1.761 46.821 45.100 -0.066 0.000 0.760 79 G HN 0.525 nan 8.290 nan 0.000 0.557 80 T N 1.242 115.803 114.554 0.013 0.000 2.904 80 T HA 0.148 4.504 4.350 0.010 0.000 0.267 80 T C 2.781 177.497 174.700 0.027 0.000 1.059 80 T CA 1.126 63.255 62.100 0.049 0.000 1.137 80 T CB -0.192 68.767 68.868 0.151 0.000 0.879 80 T HN 0.361 nan 8.240 nan 0.000 0.467 81 A N 0.833 123.651 122.820 -0.004 0.000 1.969 81 A HA 0.013 4.339 4.320 0.010 0.000 0.218 81 A C 2.526 180.100 177.584 -0.018 0.000 1.169 81 A CA 1.388 53.418 52.037 -0.013 0.000 0.635 81 A CB -0.816 18.159 19.000 -0.042 0.000 0.810 81 A HN 0.383 nan 8.150 nan 0.000 0.445 82 V N 0.461 120.355 119.914 -0.034 0.000 2.379 82 V HA -0.133 3.993 4.120 0.010 0.000 0.243 82 V C 2.574 178.665 176.094 -0.003 0.000 1.035 82 V CA 2.715 64.989 62.300 -0.043 0.000 1.035 82 V CB -0.578 31.213 31.823 -0.053 0.000 0.673 82 V HN 0.710 nan 8.190 nan 0.000 0.457 83 S N -0.173 115.529 115.700 0.004 0.000 2.419 83 S HA -0.178 4.298 4.470 0.010 0.000 0.235 83 S C 1.570 176.189 174.600 0.032 0.000 1.019 83 S CA 1.809 60.018 58.200 0.016 0.000 0.982 83 S CB -0.484 62.723 63.200 0.010 0.000 0.789 83 S HN 0.836 nan 8.310 nan 0.000 0.490 84 E N 0.864 121.088 120.200 0.040 0.000 2.526 84 E HA 0.143 4.499 4.350 0.010 0.000 0.208 84 E C -0.271 176.380 176.600 0.085 0.000 0.997 84 E CA -0.310 56.123 56.400 0.055 0.000 0.961 84 E CB 0.244 29.973 29.700 0.049 0.000 1.030 84 E HN 0.594 nan 8.360 nan 0.000 0.483 85 R N 1.456 122.015 120.500 0.100 0.000 3.184 85 R HA -0.264 4.082 4.340 0.010 0.000 0.242 85 R C -0.560 175.896 176.300 0.259 0.000 0.907 85 R CA 0.794 57.015 56.100 0.202 0.000 0.618 85 R CB -2.293 28.214 30.300 0.345 0.000 1.016 85 R HN 0.241 nan 8.270 nan 0.000 0.469 86 R N -1.529 119.057 120.500 0.144 0.000 2.707 86 R HA 0.416 4.762 4.340 0.010 0.000 0.272 86 R C -1.138 175.203 176.300 0.068 0.000 1.011 86 R CA -0.969 55.202 56.100 0.118 0.000 0.893 86 R CB 0.963 31.308 30.300 0.075 0.000 1.233 86 R HN -0.003 nan 8.270 nan 0.000 0.464 87 T N 2.444 117.029 114.554 0.053 0.000 2.940 87 T HA 0.040 4.396 4.350 0.010 0.000 0.309 87 T C -0.327 174.364 174.700 -0.015 0.000 1.056 87 T CA 0.052 62.157 62.100 0.008 0.000 1.137 87 T CB 0.441 69.306 68.868 -0.004 0.000 0.976 87 T HN 0.315 nan 8.240 nan 0.000 0.547 88 Q N 2.505 122.273 119.800 -0.053 0.000 2.381 88 Q HA 0.368 4.714 4.340 0.010 0.000 0.263 88 Q C -1.028 174.901 176.000 -0.120 0.000 1.030 88 Q CA -0.413 55.342 55.803 -0.079 0.000 0.772 88 Q CB 1.726 30.401 28.738 -0.105 0.000 1.232 88 Q HN 0.395 nan 8.270 nan 0.000 0.476 89 V N 3.052 122.917 119.914 -0.082 0.000 2.318 89 V HA 0.287 4.413 4.120 0.010 0.000 0.271 89 V C 0.129 176.180 176.094 -0.071 0.000 1.030 89 V CA -0.644 61.620 62.300 -0.061 0.000 0.844 89 V CB 1.405 33.224 31.823 -0.006 0.000 1.015 89 V HN 0.400 nan 8.190 nan 0.000 0.460 90 V N 4.850 124.696 119.914 -0.114 0.000 2.294 90 V HA 0.377 4.503 4.120 0.010 0.000 0.272 90 V C 1.213 177.275 176.094 -0.054 0.000 1.027 90 V CA 0.232 62.434 62.300 -0.164 0.000 0.823 90 V CB 0.903 32.466 31.823 -0.434 0.000 1.030 90 V HN 0.935 nan 8.190 nan 0.000 0.457 91 A N 3.368 126.179 122.820 -0.014 0.000 1.933 91 A HA -0.070 4.256 4.320 0.010 0.000 0.218 91 A C 1.095 178.671 177.584 -0.013 0.000 1.175 91 A CA 1.606 53.646 52.037 0.004 0.000 0.628 91 A CB -0.061 18.949 19.000 0.016 0.000 0.814 91 A HN 0.748 nan 8.150 nan 0.000 0.444 92 D N -1.106 119.283 120.400 -0.017 0.000 2.363 92 D HA 0.373 5.019 4.640 0.010 0.000 0.258 92 D C 0.656 176.924 176.300 -0.054 0.000 1.259 92 D CA -0.370 53.621 54.000 -0.016 0.000 0.921 92 D CB 0.885 41.717 40.800 0.053 0.000 1.201 92 D HN -0.112 nan 8.370 nan 0.000 0.524 93 V N 3.246 123.051 119.914 -0.182 0.000 2.568 93 V HA -0.237 3.889 4.120 0.010 0.000 0.253 93 V C 2.062 178.050 176.094 -0.178 0.000 1.072 93 V CA 1.462 63.629 62.300 -0.222 0.000 1.084 93 V CB -0.659 30.976 31.823 -0.312 0.000 0.676 93 V HN 0.645 nan 8.190 nan 0.000 0.469 94 H N 1.036 120.054 119.070 -0.087 0.000 2.276 94 H HA -0.162 4.400 4.556 0.010 0.000 0.301 94 H C 2.417 177.463 175.328 -0.470 0.000 1.073 94 H CA 1.959 57.840 56.048 -0.279 0.000 1.311 94 H CB -0.566 29.117 29.762 -0.130 0.000 1.379 94 H HN 0.685 nan 8.280 nan 0.000 0.494 95 Q N 0.095 119.914 119.800 0.032 0.000 2.515 95 Q HA -0.053 4.293 4.340 0.010 0.000 0.212 95 Q C -0.088 175.970 176.000 0.096 0.000 0.970 95 Q CA 0.178 56.052 55.803 0.118 0.000 0.941 95 Q CB -0.259 28.586 28.738 0.178 0.000 0.998 95 Q HN 0.185 nan 8.270 nan 0.000 0.518 96 F N 2.993 122.886 119.950 -0.095 0.000 2.390 96 F HA 0.288 4.820 4.527 0.009 0.000 0.361 96 F C -0.118 175.627 175.800 -0.092 0.000 1.124 96 F CA -0.329 57.627 58.000 -0.073 0.000 1.149 96 F CB 0.350 39.299 39.000 -0.085 0.000 1.160 96 F HN 0.033 nan 8.300 nan 0.000 0.501 97 K N 2.364 122.604 120.400 -0.266 0.000 1.394 97 K HA -0.200 4.126 4.320 0.010 0.000 0.710 97 K C 0.538 177.125 176.600 -0.021 0.000 1.860 97 K CA 0.455 56.650 56.287 -0.153 0.000 1.178 97 K CB -1.192 31.233 32.500 -0.125 0.000 2.111 97 K HN 0.885 nan 8.250 nan 0.000 0.526 98 G N -0.085 108.737 108.800 0.037 0.000 2.785 98 G HA2 0.051 4.017 3.960 0.010 0.000 0.256 98 G HA3 0.051 4.017 3.960 0.010 0.000 0.256 98 G C -0.127 174.864 174.900 0.150 0.000 1.248 98 G CA 0.130 45.329 45.100 0.166 0.000 0.914 98 G HN 0.607 nan 8.290 nan 0.000 0.580 99 H N -0.735 118.361 119.070 0.043 0.000 2.562 99 H HA 0.230 4.792 4.556 0.010 0.000 0.249 99 H C 1.156 176.504 175.328 0.034 0.000 1.195 99 H CA -0.502 55.583 56.048 0.062 0.000 0.938 99 H CB -0.413 29.361 29.762 0.020 0.000 1.891 99 H HN 0.554 nan 8.280 nan 0.000 0.595 100 I N -1.900 118.743 120.570 0.122 0.000 3.080 100 I HA 0.260 4.436 4.170 0.010 0.000 0.213 100 I C 1.741 177.890 176.117 0.052 0.000 1.298 100 I CA -0.315 61.026 61.300 0.069 0.000 0.726 100 I CB 0.405 38.430 38.000 0.042 0.000 1.751 100 I HN 0.082 nan 8.210 nan 0.000 0.957 101 A N 0.357 123.195 122.820 0.030 0.000 2.285 101 A HA -0.142 4.184 4.320 0.010 0.000 0.214 101 A C 1.826 179.419 177.584 0.014 0.000 1.188 101 A CA 1.520 53.569 52.037 0.019 0.000 0.707 101 A CB -1.728 17.278 19.000 0.010 0.000 0.771 101 A HN 0.899 nan 8.150 nan 0.000 0.488 102 C N -1.302 118.007 119.300 0.016 0.000 2.625 102 C HA 0.299 4.765 4.460 0.010 0.000 0.285 102 C C 0.906 175.911 174.990 0.024 0.000 1.279 102 C CA -0.045 58.971 59.018 -0.005 0.000 1.698 102 C CB -1.710 26.014 27.740 -0.028 0.000 1.821 102 C HN 0.694 nan 8.230 nan 0.000 0.600 103 D N 1.240 121.687 120.400 0.080 0.000 2.400 103 D HA 0.377 5.023 4.640 0.010 0.000 0.243 103 D C 1.183 177.568 176.300 0.141 0.000 1.184 103 D CA 0.373 54.491 54.000 0.196 0.000 0.853 103 D CB -0.043 40.866 40.800 0.182 0.000 0.944 103 D HN 0.574 nan 8.370 nan 0.000 0.501 104 A N 1.373 124.224 122.820 0.051 0.000 3.221 104 A HA -0.075 4.251 4.320 0.010 0.000 0.175 104 A C 1.184 178.789 177.584 0.035 0.000 0.976 104 A CA 0.495 52.544 52.037 0.020 0.000 1.205 104 A CB -0.475 18.510 19.000 -0.024 0.000 1.172 104 A HN 0.286 nan 8.150 nan 0.000 0.597 105 N N -0.002 118.703 118.700 0.007 0.000 2.375 105 N HA 0.157 4.903 4.740 0.010 0.000 0.220 105 N C -0.660 174.857 175.510 0.012 0.000 1.170 105 N CA 0.646 53.708 53.050 0.019 0.000 0.833 105 N CB 0.125 38.623 38.487 0.018 0.000 1.069 105 N HN 0.450 nan 8.380 nan 0.000 0.479 106 S N -0.814 114.874 115.700 -0.020 0.000 2.528 106 S HA 0.380 4.856 4.470 0.010 0.000 0.303 106 S C 0.795 175.286 174.600 -0.181 0.000 1.123 106 S CA -0.756 57.403 58.200 -0.069 0.000 1.138 106 S CB 1.222 64.363 63.200 -0.099 0.000 0.984 106 S HN -0.096 nan 8.310 nan 0.000 0.474 107 K N 1.980 122.297 120.400 -0.138 0.000 2.168 107 K HA 0.169 4.495 4.320 0.010 0.000 0.201 107 K C 1.128 177.610 176.600 -0.197 0.000 1.049 107 K CA 0.818 56.977 56.287 -0.213 0.000 0.974 107 K CB -0.159 32.316 32.500 -0.041 0.000 0.792 107 K HN 0.750 nan 8.250 nan 0.000 0.463 108 S N -0.196 115.451 115.700 -0.089 0.000 2.715 108 S HA 0.629 5.105 4.470 0.010 0.000 0.307 108 S C -0.772 173.890 174.600 0.103 0.000 1.119 108 S CA -0.698 57.488 58.200 -0.023 0.000 0.937 108 S CB 3.048 66.236 63.200 -0.020 0.000 1.150 108 S HN 0.165 nan 8.310 nan 0.000 0.521 109 E N -0.557 119.755 120.200 0.186 0.000 2.392 109 E HA 0.568 4.924 4.350 0.010 0.000 0.281 109 E C -2.159 174.382 176.600 -0.099 0.000 1.088 109 E CA -0.767 55.704 56.400 0.118 0.000 0.850 109 E CB 1.767 31.415 29.700 -0.088 0.000 1.267 109 E HN 0.784 nan 8.360 nan 0.000 0.438 110 I N 2.836 123.157 120.570 -0.415 0.000 2.607 110 I HA 0.506 4.682 4.170 0.010 0.000 0.290 110 I C -1.848 174.075 176.117 -0.324 0.000 1.129 110 I CA -0.769 60.269 61.300 -0.438 0.000 1.042 110 I CB 1.796 39.360 38.000 -0.726 0.000 1.242 110 I HN 0.354 nan 8.210 nan 0.000 0.421 111 V N 7.441 127.227 119.914 -0.213 0.000 2.531 111 V HA 0.456 4.582 4.120 0.010 0.000 0.301 111 V C -0.564 175.475 176.094 -0.092 0.000 1.034 111 V CA -0.646 61.569 62.300 -0.142 0.000 0.865 111 V CB 1.820 33.570 31.823 -0.123 0.000 0.995 111 V HN 0.443 nan 8.190 nan 0.000 0.424 112 V N 7.316 127.194 119.914 -0.060 0.000 2.357 112 V HA 0.414 4.540 4.120 0.010 0.000 0.284 112 V C -2.079 174.017 176.094 0.004 0.000 1.018 112 V CA -1.846 60.447 62.300 -0.012 0.000 0.841 112 V CB 1.944 33.772 31.823 0.007 0.000 0.991 112 V HN 0.714 nan 8.190 nan 0.000 0.437 113 P HA 0.238 nan 4.420 nan 0.000 0.269 113 P C -1.039 176.174 177.300 -0.144 0.000 1.215 113 P CA -0.031 62.975 63.100 -0.157 0.000 0.780 113 P CB 1.152 32.688 31.700 -0.273 0.000 0.898 114 I N 2.128 122.545 120.570 -0.255 0.000 2.433 114 I HA 0.414 4.590 4.170 0.010 0.000 0.292 114 I C 0.099 176.063 176.117 -0.255 0.000 1.001 114 I CA -0.715 60.531 61.300 -0.090 0.000 1.119 114 I CB 0.537 38.538 38.000 0.003 0.000 1.289 114 I HN 0.226 nan 8.210 nan 0.000 0.438 115 F N 3.858 123.826 119.950 0.031 0.000 2.561 115 F HA 0.581 5.115 4.527 0.012 0.000 0.321 115 F C 0.252 176.062 175.800 0.016 0.000 1.065 115 F CA -0.849 57.165 58.000 0.023 0.000 0.934 115 F CB 2.083 41.095 39.000 0.019 0.000 1.215 115 F HN 0.298 nan 8.300 nan 0.000 0.471 116 K N 1.821 122.353 120.400 0.221 0.000 2.613 116 K HA 0.269 4.595 4.320 0.010 0.000 0.248 116 K C -1.275 175.394 176.600 0.115 0.000 0.959 116 K CA -0.417 55.945 56.287 0.125 0.000 0.855 116 K CB 0.768 33.311 32.500 0.071 0.000 1.143 116 K HN 0.694 nan 8.250 nan 0.000 0.437 117 D N 4.276 124.728 120.400 0.087 0.000 2.746 117 D HA -0.189 4.457 4.640 0.010 0.000 0.236 117 D C -0.541 175.800 176.300 0.068 0.000 1.129 117 D CA 1.628 55.663 54.000 0.058 0.000 0.691 117 D CB -0.660 40.167 40.800 0.046 0.000 1.077 117 D HN 0.995 nan 8.370 nan 0.000 0.432 118 D N -2.736 117.712 120.400 0.081 0.000 2.946 118 D HA -0.219 4.427 4.640 0.010 0.000 0.202 118 D C 0.468 176.935 176.300 0.279 0.000 1.068 118 D CA 1.509 55.542 54.000 0.056 0.000 1.011 118 D CB -0.438 40.352 40.800 -0.017 0.000 1.105 118 D HN 0.339 nan 8.370 nan 0.000 0.425 119 K N 0.952 121.522 120.400 0.284 0.000 2.130 119 K HA 0.530 4.856 4.320 0.010 0.000 0.268 119 K C -0.104 176.622 176.600 0.210 0.000 0.983 119 K CA -0.562 55.876 56.287 0.252 0.000 0.893 119 K CB 0.773 33.345 32.500 0.119 0.000 1.066 119 K HN 0.040 nan 8.250 nan 0.000 0.450 120 I N 6.647 127.236 120.570 0.032 0.000 2.505 120 I HA 0.037 4.213 4.170 0.010 0.000 0.287 120 I C 1.266 177.313 176.117 -0.117 0.000 1.104 120 I CA 0.248 61.392 61.300 -0.259 0.000 1.387 120 I CB 0.312 38.148 38.000 -0.273 0.000 1.404 120 I HN 0.649 nan 8.210 nan 0.000 0.528 121 I N 2.678 123.178 120.570 -0.117 0.000 4.181 121 I HA 0.566 4.742 4.170 0.010 0.000 0.331 121 I C 0.762 176.860 176.117 -0.031 0.000 1.312 121 I CA -0.072 61.201 61.300 -0.045 0.000 1.146 121 I CB 0.456 38.443 38.000 -0.020 0.000 1.074 121 I HN 0.611 nan 8.210 nan 0.000 0.402 122 G N 1.172 109.939 108.800 -0.055 0.000 2.325 122 G HA2 0.461 4.427 3.960 0.010 0.000 0.295 122 G HA3 0.461 4.427 3.960 0.010 0.000 0.295 122 G C -1.515 173.395 174.900 0.017 0.000 1.274 122 G CA 0.061 45.175 45.100 0.023 0.000 0.857 122 G HN 0.511 nan 8.290 nan 0.000 0.499 123 V N -2.476 117.518 119.914 0.134 0.000 3.147 123 V HA 0.893 5.019 4.120 0.010 0.000 0.306 123 V C -1.279 174.945 176.094 0.216 0.000 1.209 123 V CA -1.105 61.263 62.300 0.115 0.000 1.023 123 V CB 1.714 33.565 31.823 0.046 0.000 1.059 123 V HN 1.708 nan 8.190 nan 0.000 0.435 124 L N 2.529 123.816 121.223 0.106 0.000 2.282 124 L HA 0.901 5.247 4.340 0.010 0.000 0.288 124 L C -0.870 175.940 176.870 -0.099 0.000 1.033 124 L CA 0.401 55.188 54.840 -0.088 0.000 0.807 124 L CB 1.080 43.116 42.059 -0.038 0.000 1.209 124 L HN 1.017 nan 8.230 nan 0.000 0.423 125 D N 5.075 125.416 120.400 -0.099 0.000 2.629 125 D HA 0.528 5.174 4.640 0.010 0.000 0.250 125 D C -1.261 175.079 176.300 0.067 0.000 1.126 125 D CA -0.116 53.895 54.000 0.019 0.000 0.852 125 D CB 1.147 42.058 40.800 0.185 0.000 1.335 125 D HN 0.537 nan 8.370 nan 0.000 0.518 126 I N 2.380 122.920 120.570 -0.050 0.000 2.499 126 I HA 0.327 4.503 4.170 0.010 0.000 0.288 126 I C -0.451 175.717 176.117 0.085 0.000 1.048 126 I CA -0.947 60.362 61.300 0.016 0.000 1.062 126 I CB 2.039 39.953 38.000 -0.143 0.000 1.238 126 I HN 0.174 nan 8.210 nan 0.000 0.426 127 D N 4.192 124.743 120.400 0.252 0.000 2.268 127 D HA 0.805 5.451 4.640 0.010 0.000 0.249 127 D C -0.726 175.752 176.300 0.297 0.000 1.008 127 D CA -0.082 54.059 54.000 0.235 0.000 0.939 127 D CB 2.230 43.125 40.800 0.159 0.000 1.170 127 D HN 0.676 nan 8.370 nan 0.000 0.468 128 A N 1.704 124.644 122.820 0.201 0.000 2.455 128 A HA 0.525 4.851 4.320 0.010 0.000 0.300 128 A C -2.356 175.239 177.584 0.018 0.000 1.040 128 A CA -1.158 50.927 52.037 0.079 0.000 0.697 128 A CB 2.154 21.096 19.000 -0.097 0.000 1.265 128 A HN 0.390 nan 8.150 nan 0.000 0.407 129 P HA 0.084 nan 4.420 nan 0.000 0.247 129 P C 0.071 177.368 177.300 -0.004 0.000 1.225 129 P CA 0.733 63.840 63.100 0.010 0.000 0.768 129 P CB -0.561 31.152 31.700 0.022 0.000 1.020 130 I N -3.953 116.595 120.570 -0.037 0.000 3.145 130 I HA 0.578 4.754 4.170 0.010 0.000 0.313 130 I C -0.274 175.804 176.117 -0.065 0.000 1.122 130 I CA -1.297 59.978 61.300 -0.042 0.000 0.987 130 I CB 2.136 40.101 38.000 -0.059 0.000 1.236 130 I HN -0.335 nan 8.210 nan 0.000 0.453 131 T N -1.924 112.605 114.554 -0.041 0.000 2.899 131 T HA 0.340 4.696 4.350 0.010 0.000 0.284 131 T C -0.008 174.653 174.700 -0.064 0.000 1.004 131 T CA 0.021 62.097 62.100 -0.040 0.000 1.043 131 T CB 0.964 69.833 68.868 0.002 0.000 1.013 131 T HN 0.866 nan 8.240 nan 0.000 0.518 132 D N -0.930 119.438 120.400 -0.053 0.000 2.983 132 D HA -0.179 4.467 4.640 0.010 0.000 0.225 132 D C 1.102 177.326 176.300 -0.126 0.000 1.174 132 D CA 0.913 54.881 54.000 -0.053 0.000 0.831 132 D CB -0.562 40.221 40.800 -0.029 0.000 1.104 132 D HN 0.600 nan 8.370 nan 0.000 0.421 133 R N 0.077 120.416 120.500 -0.269 0.000 2.120 133 R HA 0.019 4.365 4.340 0.010 0.000 0.234 133 R C 0.022 175.944 176.300 -0.630 0.000 1.123 133 R CA 1.314 57.085 56.100 -0.548 0.000 0.975 133 R CB 0.046 29.796 30.300 -0.916 0.000 0.866 133 R HN 0.225 nan 8.270 nan 0.000 0.446 134 F N 0.602 120.559 119.950 0.012 0.000 2.458 134 F HA 0.339 4.872 4.527 0.010 0.000 0.336 134 F C -0.122 175.682 175.800 0.007 0.000 1.114 134 F CA -1.451 56.561 58.000 0.021 0.000 0.987 134 F CB 1.623 40.628 39.000 0.008 0.000 1.130 134 F HN 0.095 nan 8.300 nan 0.000 0.458 135 D N -0.761 119.747 120.400 0.180 0.000 2.714 135 D HA 0.304 4.950 4.640 0.010 0.000 0.278 135 D C 0.176 176.510 176.300 0.057 0.000 1.102 135 D CA -0.621 53.434 54.000 0.092 0.000 1.108 135 D CB 0.510 41.345 40.800 0.059 0.000 1.444 135 D HN 0.250 nan 8.370 nan 0.000 0.568 136 D N -0.785 119.626 120.400 0.018 0.000 2.172 136 D HA -0.224 4.422 4.640 0.010 0.000 0.196 136 D C 1.362 177.621 176.300 -0.068 0.000 0.999 136 D CA 1.168 55.155 54.000 -0.022 0.000 0.856 136 D CB -0.140 40.645 40.800 -0.024 0.000 0.934 136 D HN 0.440 nan 8.370 nan 0.000 0.453 137 N N 0.392 119.061 118.700 -0.051 0.000 2.106 137 N HA -0.139 4.607 4.740 0.010 0.000 0.188 137 N C 1.074 176.481 175.510 -0.172 0.000 1.029 137 N CA 1.061 54.043 53.050 -0.115 0.000 0.848 137 N CB 0.100 38.597 38.487 0.016 0.000 1.007 137 N HN 0.124 nan 8.380 nan 0.000 0.423 138 D N 1.111 121.498 120.400 -0.021 0.000 2.104 138 D HA -0.189 4.457 4.640 0.010 0.000 0.194 138 D C 1.833 178.059 176.300 -0.124 0.000 0.994 138 D CA 0.934 54.925 54.000 -0.016 0.000 0.830 138 D CB -0.208 40.764 40.800 0.286 0.000 0.959 138 D HN 0.391 nan 8.370 nan 0.000 0.452 139 K N 1.041 121.400 120.400 -0.069 0.000 2.015 139 K HA -0.232 4.095 4.320 0.010 0.000 0.216 139 K C 1.977 178.496 176.600 -0.134 0.000 1.052 139 K CA 1.624 57.860 56.287 -0.084 0.000 0.937 139 K CB 0.023 32.489 32.500 -0.056 0.000 0.719 139 K HN 0.109 nan 8.250 nan 0.000 0.446 140 E N -0.505 119.569 120.200 -0.209 0.000 2.021 140 E HA -0.253 4.103 4.350 0.010 0.000 0.200 140 E C 2.117 178.566 176.600 -0.252 0.000 1.015 140 E CA 2.133 58.376 56.400 -0.262 0.000 0.824 140 E CB -0.338 29.112 29.700 -0.416 0.000 0.762 140 E HN 0.561 nan 8.360 nan 0.000 0.454 141 H N 0.339 119.232 119.070 -0.295 0.000 2.353 141 H HA -0.081 4.481 4.556 0.010 0.000 0.300 141 H C 2.306 177.510 175.328 -0.207 0.000 1.090 141 H CA 0.998 56.829 56.048 -0.361 0.000 1.327 141 H CB -0.038 29.150 29.762 -0.956 0.000 1.383 141 H HN 0.067 nan 8.280 nan 0.000 0.508 142 L N 0.552 121.724 121.223 -0.085 0.000 2.131 142 L HA -0.172 4.174 4.340 0.010 0.000 0.210 142 L C 2.017 178.907 176.870 0.033 0.000 1.092 142 L CA 1.238 56.094 54.840 0.027 0.000 0.759 142 L CB -0.235 41.827 42.059 0.005 0.000 0.903 142 L HN 0.417 nan 8.230 nan 0.000 0.435 143 E N -0.136 120.064 120.200 -0.001 0.000 2.274 143 E HA -0.121 4.235 4.350 0.010 0.000 0.194 143 E C 2.211 178.835 176.600 0.041 0.000 0.996 143 E CA 0.785 57.199 56.400 0.023 0.000 0.840 143 E CB 0.008 29.709 29.700 0.001 0.000 0.772 143 E HN 0.488 nan 8.360 nan 0.000 0.491 144 A N 1.238 124.082 122.820 0.041 0.000 1.968 144 A HA -0.105 4.221 4.320 0.010 0.000 0.217 144 A C 2.057 179.687 177.584 0.076 0.000 1.169 144 A CA 0.643 52.716 52.037 0.059 0.000 0.638 144 A CB -0.150 18.900 19.000 0.083 0.000 0.812 144 A HN 0.077 nan 8.150 nan 0.000 0.446 145 I N -0.050 120.576 120.570 0.093 0.000 2.202 145 I HA -0.153 4.023 4.170 0.010 0.000 0.242 145 I C 2.455 178.632 176.117 0.100 0.000 1.091 145 I CA 1.111 62.474 61.300 0.104 0.000 1.368 145 I CB -1.411 36.669 38.000 0.133 0.000 1.058 145 I HN 0.117 nan 8.210 nan 0.000 0.410 146 V N 1.143 121.122 119.914 0.108 0.000 2.568 146 V HA -0.263 3.863 4.120 0.010 0.000 0.253 146 V C 2.555 178.705 176.094 0.093 0.000 1.072 146 V CA 1.621 63.992 62.300 0.118 0.000 1.084 146 V CB -0.733 31.166 31.823 0.127 0.000 0.676 146 V HN 0.312 nan 8.190 nan 0.000 0.469 147 K N 0.469 120.916 120.400 0.080 0.000 2.103 147 K HA -0.003 4.323 4.320 0.010 0.000 0.204 147 K C 1.764 178.393 176.600 0.049 0.000 1.052 147 K CA 1.390 57.715 56.287 0.064 0.000 0.945 147 K CB -0.412 32.119 32.500 0.051 0.000 0.722 147 K HN 0.453 nan 8.250 nan 0.000 0.443 148 I N 0.090 120.689 120.570 0.048 0.000 2.315 148 I HA -0.232 3.944 4.170 0.010 0.000 0.248 148 I C 1.979 178.106 176.117 0.016 0.000 1.117 148 I CA 0.985 62.304 61.300 0.032 0.000 1.404 148 I CB -0.160 37.862 38.000 0.037 0.000 1.071 148 I HN 0.095 nan 8.210 nan 0.000 0.419 149 I N 0.519 121.104 120.570 0.026 0.000 2.233 149 I HA -0.242 3.934 4.170 0.010 0.000 0.243 149 I C 2.429 178.544 176.117 -0.004 0.000 1.093 149 I CA 1.368 62.665 61.300 -0.004 0.000 1.380 149 I CB -0.351 37.648 38.000 -0.001 0.000 1.067 149 I HN 0.190 nan 8.210 nan 0.000 0.413 150 E N 0.735 120.953 120.200 0.030 0.000 2.130 150 E HA -0.286 4.070 4.350 0.010 0.000 0.196 150 E C 2.047 178.667 176.600 0.033 0.000 0.998 150 E CA 1.253 57.680 56.400 0.044 0.000 0.806 150 E CB 0.003 29.751 29.700 0.080 0.000 0.738 150 E HN 0.208 nan 8.360 nan 0.000 0.459 151 K N 0.437 120.852 120.400 0.025 0.000 2.097 151 K HA -0.121 4.205 4.320 0.010 0.000 0.206 151 K C 2.039 178.647 176.600 0.014 0.000 1.049 151 K CA 1.079 57.380 56.287 0.023 0.000 0.933 151 K CB 0.069 32.579 32.500 0.017 0.000 0.717 151 K HN 0.016 nan 8.250 nan 0.000 0.442 152 Q N -0.415 119.366 119.800 -0.032 0.000 2.378 152 Q HA 0.069 4.415 4.340 0.010 0.000 0.205 152 Q C 1.696 177.675 176.000 -0.034 0.000 0.954 152 Q CA 0.780 56.512 55.803 -0.118 0.000 0.901 152 Q CB 0.352 28.972 28.738 -0.196 0.000 0.981 152 Q HN 0.344 nan 8.270 nan 0.000 0.483 153 L N -0.492 120.737 121.223 0.010 0.000 2.513 153 L HA 0.246 4.592 4.340 0.010 0.000 0.222 153 L C 1.210 178.119 176.870 0.065 0.000 1.096 153 L CA -0.154 54.707 54.840 0.035 0.000 0.857 153 L CB -0.265 41.789 42.059 -0.007 0.000 1.026 153 L HN -0.069 nan 8.230 nan 0.000 0.469 154 A N 0.000 122.860 122.820 0.067 0.000 2.254 154 A HA 0.000 4.326 4.320 0.010 0.000 0.244 154 A CA 0.000 52.074 52.037 0.062 0.000 0.836 154 A CB 0.000 19.033 19.000 0.055 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486