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 2in4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.007 3.960 0.078 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.128 45.100 0.046 0.000 0.502 2 L N 1.681 122.864 121.223 -0.068 0.000 2.350 2 L HA 0.522 4.909 4.340 0.078 0.000 0.275 2 L C 1.450 178.264 176.870 -0.093 0.000 1.099 2 L CA -0.175 54.486 54.840 -0.298 0.000 0.808 2 L CB 1.448 42.880 42.059 -1.045 0.000 1.149 2 L HN 0.767 nan 8.230 nan 0.000 0.442 3 S N 0.290 115.938 115.700 -0.086 0.000 2.589 3 S HA 0.077 4.594 4.470 0.078 0.000 0.265 3 S C 0.664 175.334 174.600 0.116 0.000 1.342 3 S CA -0.620 57.594 58.200 0.023 0.000 1.005 3 S CB 0.531 63.730 63.200 -0.003 0.000 0.909 3 S HN 0.614 nan 8.310 nan 0.000 0.555 4 D N 1.666 122.157 120.400 0.151 0.000 2.182 4 D HA -0.038 4.649 4.640 0.078 0.000 0.201 4 D C 2.011 178.402 176.300 0.153 0.000 0.986 4 D CA 1.630 55.744 54.000 0.190 0.000 0.847 4 D CB -0.919 39.954 40.800 0.121 0.000 0.942 4 D HN 0.783 nan 8.370 nan 0.000 0.467 5 G N 0.612 109.462 108.800 0.083 0.000 2.403 5 G HA2 -0.203 3.804 3.960 0.078 0.000 0.216 5 G HA3 -0.203 3.804 3.960 0.078 0.000 0.216 5 G C 1.561 176.482 174.900 0.035 0.000 1.154 5 G CA 0.228 45.360 45.100 0.054 0.000 0.784 5 G HN 0.260 nan 8.290 nan 0.000 0.538 6 E N -0.286 119.903 120.200 -0.017 0.000 2.051 6 E HA -0.138 4.259 4.350 0.078 0.000 0.192 6 E C 2.173 178.731 176.600 -0.070 0.000 0.991 6 E CA 0.862 57.198 56.400 -0.107 0.000 0.799 6 E CB -0.202 29.352 29.700 -0.243 0.000 0.748 6 E HN 0.695 nan 8.360 nan 0.000 0.449 7 W N 1.259 122.569 121.300 0.018 0.000 2.363 7 W HA -0.165 4.541 4.660 0.077 0.000 0.296 7 W C 2.466 179.000 176.519 0.024 0.000 1.212 7 W CA 0.556 57.909 57.345 0.015 0.000 1.260 7 W CB 0.001 29.465 29.460 0.006 0.000 1.131 7 W HN 0.137 nan 8.180 nan 0.000 0.530 8 Q N 0.016 119.960 119.800 0.240 0.000 2.096 8 Q HA -0.260 4.127 4.340 0.078 0.000 0.204 8 Q C 2.201 178.282 176.000 0.136 0.000 0.982 8 Q CA 1.669 57.566 55.803 0.156 0.000 0.850 8 Q CB -0.306 28.497 28.738 0.108 0.000 0.901 8 Q HN 0.434 nan 8.270 nan 0.000 0.422 9 Q N -0.666 119.203 119.800 0.114 0.000 2.172 9 Q HA -0.097 4.290 4.340 0.078 0.000 0.200 9 Q C 2.187 178.287 176.000 0.166 0.000 0.964 9 Q CA 1.098 56.966 55.803 0.108 0.000 0.855 9 Q CB 0.184 28.954 28.738 0.055 0.000 0.918 9 Q HN 0.242 nan 8.270 nan 0.000 0.444 10 V N 1.356 121.375 119.914 0.175 0.000 2.261 10 V HA -0.266 3.901 4.120 0.078 0.000 0.246 10 V C 2.206 178.456 176.094 0.261 0.000 1.047 10 V CA 1.608 64.046 62.300 0.230 0.000 1.015 10 V CB -0.483 31.477 31.823 0.229 0.000 0.642 10 V HN 0.346 nan 8.190 nan 0.000 0.446 11 L N -0.089 121.275 121.223 0.235 0.000 2.141 11 L HA -0.128 4.259 4.340 0.078 0.000 0.209 11 L C 2.448 179.426 176.870 0.180 0.000 1.094 11 L CA 1.153 56.116 54.840 0.205 0.000 0.763 11 L CB -0.756 41.392 42.059 0.147 0.000 0.908 11 L HN 0.377 nan 8.230 nan 0.000 0.437 12 N N 0.011 118.798 118.700 0.146 0.000 2.036 12 N HA -0.208 4.579 4.740 0.078 0.000 0.195 12 N C 1.743 177.299 175.510 0.078 0.000 1.037 12 N CA 1.367 54.476 53.050 0.099 0.000 0.855 12 N CB -0.613 37.931 38.487 0.094 0.000 1.033 12 N HN 0.104 nan 8.380 nan 0.000 0.423 13 V N 0.023 120.017 119.914 0.134 0.000 2.719 13 V HA -0.066 4.101 4.120 0.078 0.000 0.252 13 V C 1.732 177.812 176.094 -0.024 0.000 1.065 13 V CA 0.871 63.206 62.300 0.059 0.000 1.086 13 V CB -0.350 31.585 31.823 0.187 0.000 0.700 13 V HN 0.472 nan 8.190 nan 0.000 0.467 14 W N 0.707 121.961 121.300 -0.076 0.000 2.425 14 W HA -0.049 4.656 4.660 0.075 0.000 0.277 14 W C 1.980 178.408 176.519 -0.153 0.000 1.231 14 W CA 1.081 58.356 57.345 -0.117 0.000 1.248 14 W CB -0.362 29.064 29.460 -0.057 0.000 1.117 14 W HN 0.432 nan 8.180 nan 0.000 0.568 15 G N 1.219 110.005 108.800 -0.024 0.000 2.476 15 G HA2 -0.317 3.690 3.960 0.078 0.000 0.218 15 G HA3 -0.317 3.690 3.960 0.078 0.000 0.218 15 G C 1.608 176.348 174.900 -0.268 0.000 1.164 15 G CA 0.985 46.019 45.100 -0.110 0.000 0.768 15 G HN 0.125 nan 8.290 nan 0.000 0.560 16 K N 0.294 120.467 120.400 -0.378 0.000 2.097 16 K HA -0.026 4.341 4.320 0.078 0.000 0.206 16 K C 2.598 178.782 176.600 -0.693 0.000 1.049 16 K CA 0.969 56.913 56.287 -0.571 0.000 0.933 16 K CB -0.707 31.170 32.500 -1.039 0.000 0.717 16 K HN 0.312 nan 8.250 nan 0.000 0.442 17 V N 2.161 121.513 119.914 -0.936 0.000 2.295 17 V HA -0.210 3.957 4.120 0.078 0.000 0.246 17 V C 2.140 177.698 176.094 -0.893 0.000 1.049 17 V CA 1.741 63.202 62.300 -1.397 0.000 1.024 17 V CB -0.452 30.304 31.823 -1.778 0.000 0.648 17 V HN 0.355 nan 8.190 nan 0.000 0.447 18 E N 0.277 120.099 120.200 -0.630 0.000 2.268 18 E HA -0.106 4.291 4.350 0.078 0.000 0.195 18 E C 2.206 178.687 176.600 -0.200 0.000 0.995 18 E CA 1.018 57.221 56.400 -0.329 0.000 0.836 18 E CB -0.223 29.365 29.700 -0.186 0.000 0.763 18 E HN 0.608 nan 8.360 nan 0.000 0.491 19 A N 1.338 124.036 122.820 -0.202 0.000 2.121 19 A HA -0.125 4.242 4.320 0.078 0.000 0.218 19 A C 0.861 178.419 177.584 -0.042 0.000 1.154 19 A CA 1.013 52.991 52.037 -0.099 0.000 0.679 19 A CB 0.246 19.195 19.000 -0.083 0.000 0.795 19 A HN 0.073 nan 8.150 nan 0.000 0.458 20 D N -1.828 118.552 120.400 -0.033 0.000 2.934 20 D HA 0.187 4.874 4.640 0.078 0.000 0.249 20 D C 0.286 176.662 176.300 0.127 0.000 1.293 20 D CA -0.437 53.608 54.000 0.075 0.000 0.812 20 D CB -0.332 40.550 40.800 0.138 0.000 1.439 20 D HN 0.077 nan 8.370 nan 0.000 0.555 21 I N 1.556 122.114 120.570 -0.019 0.000 2.252 21 I HA -0.076 4.141 4.170 0.078 0.000 0.245 21 I C 2.050 178.174 176.117 0.012 0.000 1.102 21 I CA 1.626 62.891 61.300 -0.058 0.000 1.385 21 I CB 0.279 38.233 38.000 -0.077 0.000 1.064 21 I HN 0.359 nan 8.210 nan 0.000 0.414 22 A N 0.355 123.184 122.820 0.015 0.000 1.858 22 A HA -0.137 4.230 4.320 0.078 0.000 0.216 22 A C 2.385 179.965 177.584 -0.006 0.000 1.190 22 A CA 1.810 53.851 52.037 0.007 0.000 0.617 22 A CB -1.721 17.282 19.000 0.004 0.000 0.827 22 A HN 0.502 nan 8.150 nan 0.000 0.443 23 G N -1.445 107.349 108.800 -0.009 0.000 2.418 23 G HA2 -0.200 3.807 3.960 0.078 0.000 0.217 23 G HA3 -0.200 3.807 3.960 0.078 0.000 0.217 23 G C 1.370 176.186 174.900 -0.139 0.000 1.158 23 G CA 1.303 46.355 45.100 -0.080 0.000 0.771 23 G HN 0.694 nan 8.290 nan 0.000 0.545 24 H N 0.201 119.211 119.070 -0.101 0.000 2.293 24 H HA 0.018 4.620 4.556 0.077 0.000 0.300 24 H C 2.874 178.135 175.328 -0.110 0.000 1.082 24 H CA 1.527 57.502 56.048 -0.122 0.000 1.308 24 H CB -0.455 29.196 29.762 -0.183 0.000 1.375 24 H HN 0.341 nan 8.280 nan 0.000 0.495 25 G N 0.028 108.846 108.800 0.031 0.000 2.440 25 G HA2 -0.358 3.649 3.960 0.078 0.000 0.218 25 G HA3 -0.358 3.649 3.960 0.078 0.000 0.218 25 G C 1.582 176.446 174.900 -0.059 0.000 1.154 25 G CA 1.005 46.095 45.100 -0.015 0.000 0.767 25 G HN 0.460 nan 8.290 nan 0.000 0.552 26 Q N 0.103 119.863 119.800 -0.067 0.000 2.079 26 Q HA -0.107 4.280 4.340 0.078 0.000 0.200 26 Q C 2.381 178.310 176.000 -0.118 0.000 0.974 26 Q CA 1.574 57.319 55.803 -0.097 0.000 0.840 26 Q CB -0.189 28.498 28.738 -0.086 0.000 0.898 26 Q HN 0.638 nan 8.270 nan 0.000 0.430 27 E N -0.366 119.766 120.200 -0.114 0.000 2.106 27 E HA -0.146 4.251 4.350 0.078 0.000 0.192 27 E C 2.109 178.647 176.600 -0.102 0.000 0.984 27 E CA 1.248 57.580 56.400 -0.113 0.000 0.806 27 E CB 0.135 29.754 29.700 -0.136 0.000 0.750 27 E HN 0.200 nan 8.360 nan 0.000 0.458 28 V N 1.176 121.037 119.914 -0.088 0.000 2.295 28 V HA -0.242 3.925 4.120 0.078 0.000 0.246 28 V C 2.195 178.174 176.094 -0.193 0.000 1.049 28 V CA 1.243 63.494 62.300 -0.081 0.000 1.024 28 V CB -0.302 31.503 31.823 -0.030 0.000 0.648 28 V HN 0.226 nan 8.190 nan 0.000 0.447 29 L N -0.656 120.400 121.223 -0.278 0.000 2.046 29 L HA -0.095 4.292 4.340 0.078 0.000 0.208 29 L C 2.159 178.609 176.870 -0.699 0.000 1.077 29 L CA 1.745 56.217 54.840 -0.614 0.000 0.747 29 L CB -0.782 40.971 42.059 -0.509 0.000 0.896 29 L HN 0.238 nan 8.230 nan 0.000 0.432 30 I N -1.111 119.269 120.570 -0.317 0.000 2.226 30 I HA -0.335 3.882 4.170 0.078 0.000 0.245 30 I C 2.682 178.709 176.117 -0.151 0.000 1.100 30 I CA 1.029 62.232 61.300 -0.162 0.000 1.374 30 I CB -0.222 37.718 38.000 -0.100 0.000 1.057 30 I HN 0.229 nan 8.210 nan 0.000 0.413 31 R N 1.266 121.672 120.500 -0.157 0.000 2.083 31 R HA -0.214 4.173 4.340 0.078 0.000 0.237 31 R C 2.197 178.425 176.300 -0.119 0.000 1.137 31 R CA 1.613 57.635 56.100 -0.130 0.000 0.951 31 R CB -0.709 29.534 30.300 -0.095 0.000 0.851 31 R HN 0.225 nan 8.270 nan 0.000 0.434 32 L N -0.219 120.904 121.223 -0.168 0.000 1.989 32 L HA -0.101 4.286 4.340 0.078 0.000 0.211 32 L C 1.856 178.721 176.870 -0.008 0.000 1.071 32 L CA 1.863 56.643 54.840 -0.101 0.000 0.749 32 L CB -0.751 41.149 42.059 -0.265 0.000 0.890 32 L HN 0.177 nan 8.230 nan 0.000 0.431 33 F N -0.141 119.793 119.950 -0.026 0.000 2.186 33 F HA -0.125 4.479 4.527 0.128 0.000 0.299 33 F C 2.674 178.427 175.800 -0.078 0.000 1.090 33 F CA 1.411 59.380 58.000 -0.051 0.000 1.307 33 F CB -2.014 36.928 39.000 -0.097 0.000 1.019 33 F HN 0.326 nan 8.300 nan 0.000 0.489 34 T N -2.934 111.655 114.554 0.058 0.000 2.896 34 T HA 0.066 4.463 4.350 0.078 0.000 0.263 34 T C 2.372 176.991 174.700 -0.134 0.000 1.050 34 T CA 1.025 63.102 62.100 -0.037 0.000 1.140 34 T CB -1.032 67.799 68.868 -0.062 0.000 0.877 34 T HN 0.247 nan 8.240 nan 0.000 0.457 35 G N 0.555 109.232 108.800 -0.206 0.000 2.421 35 G HA2 -0.026 3.981 3.960 0.078 0.000 0.217 35 G HA3 -0.026 3.981 3.960 0.078 0.000 0.217 35 G C 0.670 175.088 174.900 -0.804 0.000 1.143 35 G CA 0.202 45.012 45.100 -0.484 0.000 0.784 35 G HN 0.680 nan 8.290 nan 0.000 0.541 36 H N -0.387 118.571 119.070 -0.186 0.000 2.538 36 H HA 0.197 4.796 4.556 0.071 0.000 0.239 36 H C -2.069 173.224 175.328 -0.058 0.000 1.401 36 H CA -1.251 54.655 56.048 -0.237 0.000 1.499 36 H CB 1.902 31.366 29.762 -0.497 0.000 1.624 36 H HN 0.141 nan 8.280 nan 0.000 0.524 37 P HA -0.170 nan 4.420 nan 0.000 0.222 37 P C 1.744 179.092 177.300 0.080 0.000 1.147 37 P CA 0.936 64.071 63.100 0.059 0.000 0.790 37 P CB 0.412 32.120 31.700 0.013 0.000 0.780 38 E N 0.253 120.508 120.200 0.092 0.000 2.204 38 E HA -0.179 4.218 4.350 0.078 0.000 0.195 38 E C 1.430 178.100 176.600 0.117 0.000 0.990 38 E CA 2.048 58.525 56.400 0.128 0.000 0.821 38 E CB -1.709 28.110 29.700 0.199 0.000 0.750 38 E HN 0.319 nan 8.360 nan 0.000 0.477 39 T N -0.453 114.113 114.554 0.021 0.000 2.881 39 T HA -0.110 4.287 4.350 0.078 0.000 0.270 39 T C 1.938 176.874 174.700 0.393 0.000 1.068 39 T CA 0.965 63.095 62.100 0.050 0.000 1.131 39 T CB -0.321 68.603 68.868 0.093 0.000 0.871 39 T HN 0.120 nan 8.240 nan 0.000 0.479 40 L N 1.132 122.483 121.223 0.214 0.000 2.217 40 L HA 0.111 4.498 4.340 0.078 0.000 0.211 40 L C 2.436 179.384 176.870 0.130 0.000 1.107 40 L CA 1.487 56.300 54.840 -0.045 0.000 0.783 40 L CB -0.628 41.226 42.059 -0.341 0.000 0.919 40 L HN 0.122 nan 8.230 nan 0.000 0.442 41 E N -0.007 120.277 120.200 0.140 0.000 2.267 41 E HA -0.194 4.203 4.350 0.078 0.000 0.197 41 E C 1.735 178.405 176.600 0.116 0.000 0.998 41 E CA 0.655 57.126 56.400 0.120 0.000 0.830 41 E CB -0.129 29.646 29.700 0.125 0.000 0.751 41 E HN 0.476 nan 8.360 nan 0.000 0.491 42 K N 0.001 120.494 120.400 0.155 0.000 2.504 42 K HA -0.000 4.367 4.320 0.078 0.000 0.195 42 K C 0.135 176.552 176.600 -0.305 0.000 1.036 42 K CA 0.228 56.482 56.287 -0.054 0.000 0.984 42 K CB -0.057 32.398 32.500 -0.073 0.000 0.788 42 K HN 0.064 nan 8.250 nan 0.000 0.488 43 F N 1.248 121.155 119.950 -0.071 0.000 2.359 43 F HA 0.169 4.708 4.527 0.021 0.000 0.370 43 F C 0.894 176.562 175.800 -0.220 0.000 1.077 43 F CA -0.994 56.877 58.000 -0.215 0.000 1.136 43 F CB 1.154 40.014 39.000 -0.234 0.000 1.387 43 F HN -0.180 nan 8.300 nan 0.000 0.468 44 D N 1.464 121.814 120.400 -0.083 0.000 2.157 44 D HA -0.246 4.441 4.640 0.078 0.000 0.191 44 D C 2.033 178.307 176.300 -0.043 0.000 1.004 44 D CA 1.693 55.658 54.000 -0.058 0.000 0.854 44 D CB 0.051 40.803 40.800 -0.079 0.000 0.936 44 D HN 0.547 nan 8.370 nan 0.000 0.446 45 K N -0.751 119.548 120.400 -0.169 0.000 2.444 45 K HA 0.018 4.386 4.320 0.078 0.000 0.193 45 K C 0.747 177.429 176.600 0.135 0.000 1.024 45 K CA 0.464 56.698 56.287 -0.089 0.000 1.077 45 K CB 0.118 32.516 32.500 -0.170 0.000 0.833 45 K HN 0.087 nan 8.250 nan 0.000 0.517 46 F N 2.181 122.161 119.950 0.051 0.000 2.740 46 F HA 0.208 4.775 4.527 0.067 0.000 0.304 46 F C 1.689 177.305 175.800 -0.306 0.000 1.098 46 F CA -0.496 57.395 58.000 -0.182 0.000 1.258 46 F CB 0.146 38.939 39.000 -0.344 0.000 1.061 46 F HN 0.008 nan 8.300 nan 0.000 0.598 47 K N 1.119 121.541 120.400 0.038 0.000 2.515 47 K HA -0.141 4.226 4.320 0.078 0.000 0.196 47 K C 1.538 178.127 176.600 -0.019 0.000 1.038 47 K CA 1.492 57.760 56.287 -0.032 0.000 0.967 47 K CB -0.839 31.675 32.500 0.023 0.000 0.780 47 K HN 0.422 nan 8.250 nan 0.000 0.483 48 H N 0.909 119.985 119.070 0.010 0.000 2.529 48 H HA 0.093 4.691 4.556 0.071 0.000 0.277 48 H C 0.270 175.595 175.328 -0.004 0.000 0.999 48 H CA -0.165 55.886 56.048 0.006 0.000 1.256 48 H CB -0.349 29.423 29.762 0.016 0.000 1.402 48 H HN 0.113 nan 8.280 nan 0.000 0.566 49 L N 2.593 123.501 121.223 -0.525 0.000 2.456 49 L HA 0.071 4.458 4.340 0.078 0.000 0.277 49 L C 1.051 177.821 176.870 -0.167 0.000 1.124 49 L CA 0.043 54.675 54.840 -0.347 0.000 0.880 49 L CB 0.869 42.700 42.059 -0.381 0.000 1.192 49 L HN 0.161 nan 8.230 nan 0.000 0.463 50 K N 0.881 121.228 120.400 -0.089 0.000 2.334 50 K HA 0.107 4.474 4.320 0.078 0.000 0.195 50 K C 0.586 177.158 176.600 -0.045 0.000 1.045 50 K CA 0.370 56.626 56.287 -0.051 0.000 1.004 50 K CB 0.437 32.925 32.500 -0.020 0.000 0.837 50 K HN 0.739 nan 8.250 nan 0.000 0.510 51 T N -2.579 111.946 114.554 -0.049 0.000 2.901 51 T HA 0.209 4.606 4.350 0.078 0.000 0.293 51 T C 0.745 175.419 174.700 -0.043 0.000 1.084 51 T CA -0.921 61.156 62.100 -0.038 0.000 1.008 51 T CB 2.411 71.262 68.868 -0.029 0.000 1.170 51 T HN 0.057 nan 8.240 nan 0.000 0.509 52 E N 0.639 120.817 120.200 -0.037 0.000 2.085 52 E HA -0.146 4.251 4.350 0.078 0.000 0.194 52 E C 2.284 178.859 176.600 -0.042 0.000 0.994 52 E CA 1.548 57.924 56.400 -0.039 0.000 0.801 52 E CB -0.554 29.123 29.700 -0.038 0.000 0.743 52 E HN 0.771 nan 8.360 nan 0.000 0.453 53 A N 1.017 123.816 122.820 -0.036 0.000 1.892 53 A HA -0.279 4.088 4.320 0.078 0.000 0.218 53 A C 1.960 179.523 177.584 -0.036 0.000 1.188 53 A CA 1.959 53.976 52.037 -0.033 0.000 0.631 53 A CB -0.623 18.362 19.000 -0.024 0.000 0.822 53 A HN 0.378 nan 8.150 nan 0.000 0.447 54 E N -0.809 119.368 120.200 -0.039 0.000 2.072 54 E HA -0.164 4.233 4.350 0.078 0.000 0.191 54 E C 2.131 178.687 176.600 -0.073 0.000 0.985 54 E CA 1.399 57.772 56.400 -0.045 0.000 0.801 54 E CB -0.276 29.395 29.700 -0.049 0.000 0.750 54 E HN 0.675 nan 8.360 nan 0.000 0.452 55 M N 0.742 120.290 119.600 -0.087 0.000 2.080 55 M HA -0.197 4.330 4.480 0.078 0.000 0.260 55 M C 2.151 178.393 176.300 -0.097 0.000 1.068 55 M CA 1.542 56.777 55.300 -0.108 0.000 1.109 55 M CB -0.200 32.361 32.600 -0.065 0.000 1.342 55 M HN -0.058 nan 8.290 nan 0.000 0.405 56 K N 0.141 120.498 120.400 -0.071 0.000 2.152 56 K HA -0.097 4.270 4.320 0.078 0.000 0.206 56 K C 1.828 178.395 176.600 -0.056 0.000 1.048 56 K CA 1.442 57.690 56.287 -0.065 0.000 0.933 56 K CB -0.219 32.249 32.500 -0.053 0.000 0.721 56 K HN 0.325 nan 8.250 nan 0.000 0.447 57 A N 0.834 123.627 122.820 -0.046 0.000 2.218 57 A HA 0.021 4.388 4.320 0.078 0.000 0.209 57 A C 0.932 178.503 177.584 -0.022 0.000 1.168 57 A CA -0.005 52.015 52.037 -0.028 0.000 0.804 57 A CB 0.170 19.161 19.000 -0.015 0.000 0.834 57 A HN 0.125 nan 8.150 nan 0.000 0.482 58 S N -0.176 115.496 115.700 -0.046 0.000 2.474 58 S HA 0.255 4.772 4.470 0.078 0.000 0.276 58 S C 0.839 175.417 174.600 -0.036 0.000 1.227 58 S CA -0.273 57.903 58.200 -0.041 0.000 1.050 58 S CB 0.830 63.962 63.200 -0.113 0.000 0.939 58 S HN 0.411 nan 8.310 nan 0.000 0.490 59 E N 3.503 123.712 120.200 0.015 0.000 2.112 59 E HA -0.021 4.376 4.350 0.078 0.000 0.190 59 E C 1.158 177.797 176.600 0.065 0.000 0.979 59 E CA 1.061 57.479 56.400 0.030 0.000 0.814 59 E CB -0.015 29.711 29.700 0.043 0.000 0.762 59 E HN 0.722 nan 8.360 nan 0.000 0.460 60 D N 0.065 120.538 120.400 0.122 0.000 2.133 60 D HA -0.189 4.498 4.640 0.078 0.000 0.195 60 D C 1.931 178.363 176.300 0.220 0.000 0.997 60 D CA 0.802 54.961 54.000 0.265 0.000 0.840 60 D CB -0.175 40.909 40.800 0.473 0.000 0.947 60 D HN 0.201 nan 8.370 nan 0.000 0.452 61 L N 0.445 121.561 121.223 -0.178 0.000 2.072 61 L HA -0.129 4.258 4.340 0.078 0.000 0.205 61 L C 2.248 179.030 176.870 -0.147 0.000 1.079 61 L CA 1.340 55.835 54.840 -0.576 0.000 0.752 61 L CB -0.128 41.480 42.059 -0.750 0.000 0.906 61 L HN -0.085 nan 8.230 nan 0.000 0.436 62 K N 0.108 120.461 120.400 -0.078 0.000 2.057 62 K HA -0.245 4.122 4.320 0.078 0.000 0.207 62 K C 2.106 178.728 176.600 0.038 0.000 1.049 62 K CA 1.633 57.905 56.287 -0.025 0.000 0.931 62 K CB 0.005 32.491 32.500 -0.024 0.000 0.714 62 K HN 0.294 nan 8.250 nan 0.000 0.440 63 K N -0.574 119.880 120.400 0.089 0.000 2.032 63 K HA -0.215 4.152 4.320 0.078 0.000 0.209 63 K C 2.242 178.956 176.600 0.188 0.000 1.048 63 K CA 1.860 58.227 56.287 0.133 0.000 0.927 63 K CB -0.319 32.277 32.500 0.159 0.000 0.712 63 K HN 0.268 nan 8.250 nan 0.000 0.441 64 H N -0.036 119.148 119.070 0.190 0.000 2.387 64 H HA -0.036 4.573 4.556 0.087 0.000 0.299 64 H C 1.950 177.381 175.328 0.172 0.000 1.090 64 H CA 1.799 57.997 56.048 0.251 0.000 1.332 64 H CB -0.487 29.562 29.762 0.479 0.000 1.386 64 H HN 0.274 nan 8.280 nan 0.000 0.516 65 G N -1.122 107.707 108.800 0.048 0.000 2.442 65 G HA2 -0.295 3.712 3.960 0.078 0.000 0.219 65 G HA3 -0.295 3.712 3.960 0.078 0.000 0.219 65 G C 1.748 176.627 174.900 -0.035 0.000 1.141 65 G CA 1.413 46.492 45.100 -0.035 0.000 0.763 65 G HN 0.468 nan 8.290 nan 0.000 0.554 66 T N 0.767 115.318 114.554 -0.004 0.000 2.708 66 T HA -0.101 4.296 4.350 0.078 0.000 0.266 66 T C 2.538 177.240 174.700 0.004 0.000 1.037 66 T CA 1.137 63.242 62.100 0.008 0.000 1.146 66 T CB -0.317 68.567 68.868 0.026 0.000 0.865 66 T HN 0.062 nan 8.240 nan 0.000 0.435 67 V N 1.305 121.211 119.914 -0.013 0.000 2.282 67 V HA -0.183 3.984 4.120 0.078 0.000 0.249 67 V C 2.655 178.720 176.094 -0.048 0.000 1.057 67 V CA 1.540 63.830 62.300 -0.016 0.000 1.032 67 V CB -0.726 31.104 31.823 0.012 0.000 0.645 67 V HN 0.318 nan 8.190 nan 0.000 0.447 68 V N -0.526 119.302 119.914 -0.144 0.000 2.270 68 V HA -0.219 3.948 4.120 0.078 0.000 0.245 68 V C 2.233 178.337 176.094 0.016 0.000 1.043 68 V CA 1.951 64.209 62.300 -0.071 0.000 1.014 68 V CB -0.466 31.308 31.823 -0.082 0.000 0.645 68 V HN 0.433 nan 8.190 nan 0.000 0.447 69 L N -0.433 120.823 121.223 0.054 0.000 2.217 69 L HA -0.122 4.265 4.340 0.078 0.000 0.211 69 L C 2.580 179.590 176.870 0.234 0.000 1.107 69 L CA 1.520 56.473 54.840 0.188 0.000 0.783 69 L CB -0.920 41.216 42.059 0.130 0.000 0.919 69 L HN 0.393 nan 8.230 nan 0.000 0.442 70 T N 0.175 114.800 114.554 0.117 0.000 2.708 70 T HA -0.164 4.233 4.350 0.078 0.000 0.266 70 T C 2.061 176.800 174.700 0.066 0.000 1.037 70 T CA 1.415 63.578 62.100 0.105 0.000 1.146 70 T CB -0.188 68.718 68.868 0.064 0.000 0.865 70 T HN 0.440 nan 8.240 nan 0.000 0.435 71 A N 1.236 124.075 122.820 0.031 0.000 1.902 71 A HA -0.024 4.343 4.320 0.078 0.000 0.217 71 A C 2.252 179.776 177.584 -0.100 0.000 1.181 71 A CA 1.305 53.337 52.037 -0.008 0.000 0.623 71 A CB -0.844 18.168 19.000 0.020 0.000 0.818 71 A HN 0.387 nan 8.150 nan 0.000 0.443 72 L N 0.193 121.328 121.223 -0.147 0.000 2.017 72 L HA -0.026 4.361 4.340 0.078 0.000 0.208 72 L C 2.448 179.023 176.870 -0.491 0.000 1.073 72 L CA 2.315 56.929 54.840 -0.377 0.000 0.745 72 L CB -1.229 40.604 42.059 -0.377 0.000 0.894 72 L HN 0.322 nan 8.230 nan 0.000 0.432 73 G N -0.953 107.653 108.800 -0.322 0.000 2.476 73 G HA2 -0.302 3.705 3.960 0.078 0.000 0.218 73 G HA3 -0.302 3.705 3.960 0.078 0.000 0.218 73 G C 1.543 176.279 174.900 -0.273 0.000 1.164 73 G CA 0.752 45.617 45.100 -0.392 0.000 0.768 73 G HN 0.608 nan 8.290 nan 0.000 0.560 74 G N 0.761 109.481 108.800 -0.132 0.000 2.442 74 G HA2 -0.154 3.853 3.960 0.078 0.000 0.219 74 G HA3 -0.154 3.853 3.960 0.078 0.000 0.219 74 G C 1.785 176.592 174.900 -0.155 0.000 1.141 74 G CA 0.869 45.906 45.100 -0.105 0.000 0.763 74 G HN 0.467 nan 8.290 nan 0.000 0.554 75 I N 0.208 120.659 120.570 -0.199 0.000 2.202 75 I HA -0.084 4.133 4.170 0.078 0.000 0.242 75 I C 2.703 178.695 176.117 -0.208 0.000 1.091 75 I CA 0.595 61.784 61.300 -0.185 0.000 1.368 75 I CB -0.214 37.641 38.000 -0.241 0.000 1.058 75 I HN 0.106 nan 8.210 nan 0.000 0.410 76 L N 0.482 121.510 121.223 -0.325 0.000 2.079 76 L HA -0.242 4.145 4.340 0.078 0.000 0.210 76 L C 2.454 179.137 176.870 -0.312 0.000 1.081 76 L CA 1.570 56.241 54.840 -0.281 0.000 0.752 76 L CB -0.581 41.169 42.059 -0.514 0.000 0.896 76 L HN 0.191 nan 8.230 nan 0.000 0.433 77 K N -0.324 119.895 120.400 -0.302 0.000 2.211 77 K HA -0.119 4.248 4.320 0.078 0.000 0.203 77 K C 1.918 178.307 176.600 -0.353 0.000 1.050 77 K CA 0.717 56.853 56.287 -0.252 0.000 0.945 77 K CB 0.049 32.457 32.500 -0.153 0.000 0.732 77 K HN 0.087 nan 8.250 nan 0.000 0.451 78 K N 1.080 121.237 120.400 -0.405 0.000 2.439 78 K HA -0.026 4.341 4.320 0.078 0.000 0.197 78 K C -0.098 175.889 176.600 -1.021 0.000 1.041 78 K CA 0.479 56.397 56.287 -0.616 0.000 0.970 78 K CB 0.033 32.279 32.500 -0.423 0.000 0.773 78 K HN 0.117 nan 8.250 nan 0.000 0.479 79 K N 0.032 119.788 120.400 -1.073 0.000 3.451 79 K HA -0.251 4.116 4.320 0.078 0.000 0.273 79 K C 0.628 176.470 176.600 -1.264 0.000 0.944 79 K CA 0.285 55.389 56.287 -1.972 0.000 0.734 79 K CB -1.937 29.568 32.500 -1.658 0.000 1.437 79 K HN 0.515 nan 8.250 nan 0.000 0.454 80 G N 0.402 108.772 108.800 -0.717 0.000 2.195 80 G HA2 -0.331 3.676 3.960 0.078 0.000 0.246 80 G HA3 -0.331 3.676 3.960 0.078 0.000 0.246 80 G C -0.146 174.488 174.900 -0.443 0.000 0.984 80 G CA 0.553 45.442 45.100 -0.351 0.000 0.633 80 G HN 0.879 nan 8.290 nan 0.000 0.525 81 H N -1.763 117.048 119.070 -0.432 0.000 2.317 81 H HA 0.649 5.253 4.556 0.079 0.000 0.231 81 H C 0.751 175.955 175.328 -0.206 0.000 1.442 81 H CA -0.272 55.596 56.048 -0.300 0.000 1.336 81 H CB -0.720 28.932 29.762 -0.183 0.000 1.533 81 H HN 0.609 nan 8.280 nan 0.000 0.522 82 H N -0.139 118.869 119.070 -0.104 0.000 2.542 82 H HA 0.118 4.723 4.556 0.080 0.000 0.283 82 H C 1.100 176.415 175.328 -0.022 0.000 1.059 82 H CA 0.104 56.091 56.048 -0.102 0.000 1.162 82 H CB 0.524 30.221 29.762 -0.109 0.000 1.539 82 H HN 0.512 nan 8.280 nan 0.000 0.543 83 E N 2.867 123.187 120.200 0.200 0.000 2.086 83 E HA -0.270 4.127 4.350 0.078 0.000 0.205 83 E C 2.325 178.987 176.600 0.103 0.000 1.027 83 E CA 2.404 58.896 56.400 0.154 0.000 0.830 83 E CB -0.352 29.400 29.700 0.088 0.000 0.751 83 E HN 0.510 nan 8.360 nan 0.000 0.456 84 A N 0.588 123.454 122.820 0.078 0.000 1.930 84 A HA -0.186 4.181 4.320 0.078 0.000 0.217 84 A C 1.987 179.602 177.584 0.050 0.000 1.175 84 A CA 1.816 53.887 52.037 0.055 0.000 0.627 84 A CB -0.635 18.391 19.000 0.044 0.000 0.815 84 A HN 0.472 nan 8.150 nan 0.000 0.443 85 E N 0.011 120.241 120.200 0.049 0.000 2.158 85 E HA -0.065 4.332 4.350 0.078 0.000 0.191 85 E C 1.947 178.568 176.600 0.035 0.000 0.982 85 E CA 0.744 57.163 56.400 0.032 0.000 0.823 85 E CB -0.665 29.039 29.700 0.006 0.000 0.766 85 E HN 0.591 nan 8.360 nan 0.000 0.468 86 L N 0.960 122.205 121.223 0.037 0.000 2.109 86 L HA -0.059 4.328 4.340 0.078 0.000 0.207 86 L C 2.689 179.581 176.870 0.036 0.000 1.086 86 L CA 1.093 55.944 54.840 0.018 0.000 0.760 86 L CB -0.115 41.922 42.059 -0.036 0.000 0.910 86 L HN 0.008 nan 8.230 nan 0.000 0.437 87 K N 0.134 120.564 120.400 0.050 0.000 2.015 87 K HA -0.197 4.170 4.320 0.078 0.000 0.216 87 K C -0.677 175.964 176.600 0.070 0.000 1.052 87 K CA 2.243 58.563 56.287 0.056 0.000 0.937 87 K CB -0.974 31.557 32.500 0.053 0.000 0.719 87 K HN 0.276 nan 8.250 nan 0.000 0.446 88 P HA -0.157 nan 4.420 nan 0.000 0.221 88 P C 1.536 178.919 177.300 0.138 0.000 1.150 88 P CA 1.107 64.262 63.100 0.092 0.000 0.800 88 P CB -0.003 31.747 31.700 0.083 0.000 0.787 89 L N -0.338 120.967 121.223 0.136 0.000 2.023 89 L HA -0.080 4.307 4.340 0.078 0.000 0.205 89 L C 2.512 179.504 176.870 0.203 0.000 1.073 89 L CA 1.729 56.675 54.840 0.177 0.000 0.745 89 L CB -0.879 41.231 42.059 0.085 0.000 0.900 89 L HN -0.091 nan 8.230 nan 0.000 0.435 90 A N -0.451 122.439 122.820 0.117 0.000 1.908 90 A HA -0.342 4.025 4.320 0.078 0.000 0.218 90 A C 2.132 179.877 177.584 0.269 0.000 1.181 90 A CA 2.133 54.278 52.037 0.180 0.000 0.627 90 A CB -0.764 18.284 19.000 0.080 0.000 0.818 90 A HN 0.643 nan 8.150 nan 0.000 0.445 91 Q N 0.770 120.671 119.800 0.170 0.000 2.030 91 Q HA -0.199 4.188 4.340 0.078 0.000 0.204 91 Q C 2.193 178.235 176.000 0.070 0.000 0.986 91 Q CA 3.178 59.045 55.803 0.108 0.000 0.843 91 Q CB -0.415 28.366 28.738 0.071 0.000 0.904 91 Q HN 0.727 nan 8.270 nan 0.000 0.420 92 S N -1.177 114.594 115.700 0.119 0.000 2.402 92 S HA -0.159 4.358 4.470 0.078 0.000 0.229 92 S C 1.520 176.059 174.600 -0.102 0.000 1.021 92 S CA 1.185 59.375 58.200 -0.017 0.000 0.974 92 S CB -0.576 62.688 63.200 0.106 0.000 0.800 92 S HN 0.579 nan 8.310 nan 0.000 0.484 93 H N 1.242 120.370 119.070 0.097 0.000 2.529 93 H HA 0.494 5.099 4.556 0.082 0.000 0.277 93 H C 2.141 177.349 175.328 -0.200 0.000 0.999 93 H CA 0.751 56.881 56.048 0.138 0.000 1.256 93 H CB -0.180 29.792 29.762 0.350 0.000 1.402 93 H HN 0.594 nan 8.280 nan 0.000 0.566 94 A N -0.391 122.334 122.820 -0.159 0.000 2.063 94 A HA 0.001 4.368 4.320 0.078 0.000 0.211 94 A C 2.162 179.399 177.584 -0.578 0.000 1.177 94 A CA 1.231 52.927 52.037 -0.569 0.000 0.759 94 A CB -0.132 18.778 19.000 -0.151 0.000 0.857 94 A HN 0.495 nan 8.150 nan 0.000 0.468 95 T N -3.052 111.279 114.554 -0.372 0.000 3.087 95 T HA 0.148 4.545 4.350 0.078 0.000 0.237 95 T C 1.881 176.358 174.700 -0.372 0.000 0.990 95 T CA 0.985 62.894 62.100 -0.318 0.000 1.160 95 T CB -0.152 68.600 68.868 -0.195 0.000 0.923 95 T HN 0.233 nan 8.240 nan 0.000 0.442 96 K N 0.108 120.231 120.400 -0.462 0.000 2.067 96 K HA -0.011 4.356 4.320 0.078 0.000 0.203 96 K C 2.275 178.526 176.600 -0.583 0.000 1.048 96 K CA 1.079 57.025 56.287 -0.568 0.000 0.954 96 K CB 0.041 32.074 32.500 -0.779 0.000 0.737 96 K HN 0.474 nan 8.250 nan 0.000 0.444 97 H N 0.384 119.266 119.070 -0.315 0.000 2.639 97 H HA 0.177 4.778 4.556 0.074 0.000 0.267 97 H C -0.222 174.899 175.328 -0.346 0.000 0.958 97 H CA 0.173 56.019 56.048 -0.336 0.000 1.221 97 H CB 0.493 30.003 29.762 -0.419 0.000 1.446 97 H HN 0.020 nan 8.280 nan 0.000 0.512 98 K N 1.339 121.473 120.400 -0.444 0.000 4.387 98 K HA -0.135 4.232 4.320 0.078 0.000 0.290 98 K C -0.657 175.790 176.600 -0.256 0.000 0.936 98 K CA 0.284 56.114 56.287 -0.763 0.000 0.890 98 K CB -1.436 30.686 32.500 -0.630 0.000 1.617 98 K HN 0.254 nan 8.250 nan 0.000 0.437 99 I N 2.776 123.335 120.570 -0.018 0.000 2.297 99 I HA 0.183 4.400 4.170 0.078 0.000 0.291 99 I C -1.783 174.552 176.117 0.364 0.000 1.033 99 I CA -2.812 58.633 61.300 0.242 0.000 1.253 99 I CB 0.517 38.789 38.000 0.454 0.000 1.396 99 I HN 0.041 nan 8.210 nan 0.000 0.476 100 P HA 0.124 nan 4.420 nan 0.000 0.266 100 P C 1.416 178.742 177.300 0.042 0.000 1.195 100 P CA -0.287 62.794 63.100 -0.033 0.000 0.768 100 P CB 1.004 32.449 31.700 -0.424 0.000 0.838 101 I N 1.676 122.285 120.570 0.065 0.000 2.236 101 I HA -0.275 3.942 4.170 0.078 0.000 0.249 101 I C 2.041 178.098 176.117 -0.101 0.000 1.102 101 I CA 1.940 63.224 61.300 -0.026 0.000 1.365 101 I CB -1.115 36.836 38.000 -0.080 0.000 1.051 101 I HN 0.459 nan 8.210 nan 0.000 0.420 102 K N 0.858 121.153 120.400 -0.175 0.000 2.103 102 K HA -0.209 4.158 4.320 0.078 0.000 0.207 102 K C 2.075 178.331 176.600 -0.572 0.000 1.048 102 K CA 1.545 57.619 56.287 -0.356 0.000 0.930 102 K CB -0.408 31.899 32.500 -0.321 0.000 0.716 102 K HN 0.186 nan 8.250 nan 0.000 0.444 103 Y N 0.585 120.624 120.300 -0.435 0.000 2.242 103 Y HA -0.045 4.535 4.550 0.050 0.000 0.291 103 Y C 1.912 177.781 175.900 -0.052 0.000 1.137 103 Y CA 0.704 58.665 58.100 -0.231 0.000 1.181 103 Y CB -0.563 37.955 38.460 0.096 0.000 0.989 103 Y HN -0.013 nan 8.280 nan 0.000 0.527 104 L N -0.319 120.992 121.223 0.147 0.000 2.131 104 L HA -0.189 4.198 4.340 0.078 0.000 0.210 104 L C 2.440 179.376 176.870 0.109 0.000 1.092 104 L CA 1.502 56.434 54.840 0.154 0.000 0.759 104 L CB -0.467 41.632 42.059 0.067 0.000 0.903 104 L HN 0.214 nan 8.230 nan 0.000 0.435 105 E N 0.362 120.554 120.200 -0.013 0.000 2.047 105 E HA -0.208 4.189 4.350 0.078 0.000 0.191 105 E C 2.246 178.925 176.600 0.131 0.000 0.987 105 E CA 1.240 57.648 56.400 0.014 0.000 0.799 105 E CB 0.023 29.679 29.700 -0.074 0.000 0.752 105 E HN 0.310 nan 8.360 nan 0.000 0.449 106 F N 1.075 121.012 119.950 -0.022 0.000 2.095 106 F HA -0.171 4.395 4.527 0.064 0.000 0.298 106 F C 2.417 178.207 175.800 -0.016 0.000 1.104 106 F CA 0.742 58.640 58.000 -0.170 0.000 1.232 106 F CB -0.858 37.850 39.000 -0.486 0.000 0.987 106 F HN 0.119 nan 8.300 nan 0.000 0.475 107 I N -0.884 119.833 120.570 0.246 0.000 2.439 107 I HA -0.266 3.951 4.170 0.078 0.000 0.251 107 I C 2.291 178.509 176.117 0.169 0.000 1.139 107 I CA 0.878 62.290 61.300 0.187 0.000 1.438 107 I CB -0.223 37.896 38.000 0.198 0.000 1.085 107 I HN 0.015 nan 8.210 nan 0.000 0.427 108 S N 0.827 116.636 115.700 0.181 0.000 2.359 108 S HA -0.236 4.281 4.470 0.078 0.000 0.223 108 S C 1.550 176.253 174.600 0.172 0.000 1.039 108 S CA 1.810 60.111 58.200 0.169 0.000 1.042 108 S CB -0.427 62.873 63.200 0.166 0.000 0.915 108 S HN 0.513 nan 8.310 nan 0.000 0.439 109 D N 1.615 122.125 120.400 0.183 0.000 2.117 109 D HA -0.023 4.664 4.640 0.078 0.000 0.197 109 D C 2.162 178.574 176.300 0.186 0.000 0.987 109 D CA 1.254 55.367 54.000 0.189 0.000 0.829 109 D CB -0.541 40.381 40.800 0.203 0.000 0.961 109 D HN 0.394 nan 8.370 nan 0.000 0.460 110 A N 0.667 123.583 122.820 0.161 0.000 1.933 110 A HA -0.149 4.218 4.320 0.078 0.000 0.218 110 A C 2.386 180.050 177.584 0.134 0.000 1.175 110 A CA 0.927 53.036 52.037 0.121 0.000 0.628 110 A CB -0.678 18.362 19.000 0.067 0.000 0.814 110 A HN 0.199 nan 8.150 nan 0.000 0.444 111 I N -0.620 120.030 120.570 0.132 0.000 2.202 111 I HA -0.231 3.986 4.170 0.078 0.000 0.242 111 I C 2.280 178.461 176.117 0.106 0.000 1.091 111 I CA 1.266 62.639 61.300 0.122 0.000 1.368 111 I CB -0.266 37.828 38.000 0.156 0.000 1.058 111 I HN 0.288 nan 8.210 nan 0.000 0.410 112 I N 0.001 120.671 120.570 0.167 0.000 2.226 112 I HA -0.350 3.867 4.170 0.078 0.000 0.245 112 I C 2.612 178.860 176.117 0.219 0.000 1.100 112 I CA 1.558 62.994 61.300 0.228 0.000 1.374 112 I CB -0.506 37.684 38.000 0.317 0.000 1.057 112 I HN 0.287 nan 8.210 nan 0.000 0.413 113 H N 0.447 119.592 119.070 0.124 0.000 2.293 113 H HA -0.154 4.450 4.556 0.081 0.000 0.300 113 H C 2.214 177.586 175.328 0.074 0.000 1.082 113 H CA 2.168 58.281 56.048 0.108 0.000 1.308 113 H CB -0.081 29.720 29.762 0.066 0.000 1.375 113 H HN 0.023 nan 8.280 nan 0.000 0.495 114 V N 0.722 120.714 119.914 0.129 0.000 2.332 114 V HA -0.265 3.902 4.120 0.078 0.000 0.248 114 V C 2.644 178.670 176.094 -0.112 0.000 1.055 114 V CA 1.905 64.210 62.300 0.008 0.000 1.038 114 V CB -0.590 31.244 31.823 0.019 0.000 0.651 114 V HN 0.436 nan 8.190 nan 0.000 0.450 115 L N -0.691 120.436 121.223 -0.160 0.000 2.141 115 L HA -0.179 4.208 4.340 0.078 0.000 0.209 115 L C 2.602 179.286 176.870 -0.309 0.000 1.094 115 L CA 1.737 56.363 54.840 -0.356 0.000 0.763 115 L CB -0.808 40.722 42.059 -0.883 0.000 0.908 115 L HN 0.498 nan 8.230 nan 0.000 0.437 116 H N -0.881 118.085 119.070 -0.173 0.000 2.395 116 H HA -0.132 4.471 4.556 0.078 0.000 0.299 116 H C 2.387 177.664 175.328 -0.086 0.000 1.070 116 H CA 1.592 57.695 56.048 0.092 0.000 1.356 116 H CB 0.420 30.278 29.762 0.161 0.000 1.401 116 H HN 0.210 nan 8.280 nan 0.000 0.524 117 S N 0.083 115.660 115.700 -0.206 0.000 2.356 117 S HA -0.091 4.426 4.470 0.078 0.000 0.223 117 S C 2.025 176.448 174.600 -0.294 0.000 1.032 117 S CA 1.408 59.454 58.200 -0.256 0.000 1.005 117 S CB 0.055 63.117 63.200 -0.230 0.000 0.867 117 S HN 0.485 nan 8.310 nan 0.000 0.449 118 K N -0.744 119.428 120.400 -0.381 0.000 2.262 118 K HA 0.101 4.468 4.320 0.078 0.000 0.200 118 K C 0.200 176.359 176.600 -0.736 0.000 1.049 118 K CA 0.619 56.536 56.287 -0.616 0.000 0.979 118 K CB 0.116 32.101 32.500 -0.858 0.000 0.773 118 K HN 0.444 nan 8.250 nan 0.000 0.474 119 H N -0.088 118.920 119.070 -0.105 0.000 2.624 119 H HA 0.156 4.759 4.556 0.078 0.000 0.233 119 H C -2.149 173.170 175.328 -0.015 0.000 1.376 119 H CA -1.676 54.338 56.048 -0.055 0.000 1.137 119 H CB 0.643 30.378 29.762 -0.044 0.000 1.867 119 H HN 0.066 nan 8.280 nan 0.000 0.547 120 P HA -0.110 nan 4.420 nan 0.000 0.218 120 P C 1.763 179.096 177.300 0.056 0.000 1.149 120 P CA 1.173 64.243 63.100 -0.050 0.000 0.817 120 P CB 0.033 31.607 31.700 -0.210 0.000 0.785 121 G N 0.106 108.939 108.800 0.054 0.000 2.443 121 G HA2 -0.186 3.821 3.960 0.078 0.000 0.219 121 G HA3 -0.186 3.821 3.960 0.078 0.000 0.219 121 G C 0.735 175.688 174.900 0.089 0.000 1.131 121 G CA 0.632 45.767 45.100 0.058 0.000 0.775 121 G HN 0.258 nan 8.290 nan 0.000 0.547 122 D N -1.500 118.983 120.400 0.137 0.000 2.363 122 D HA 0.218 4.905 4.640 0.078 0.000 0.214 122 D C -0.415 176.055 176.300 0.283 0.000 1.093 122 D CA -0.152 53.940 54.000 0.154 0.000 0.837 122 D CB 0.284 41.142 40.800 0.097 0.000 0.948 122 D HN 0.192 nan 8.370 nan 0.000 0.507 123 F N 0.576 120.559 119.950 0.055 0.000 2.577 123 F HA 0.406 4.980 4.527 0.079 0.000 0.359 123 F C 0.625 176.475 175.800 0.084 0.000 1.535 123 F CA -0.770 57.276 58.000 0.077 0.000 1.093 123 F CB 0.235 39.297 39.000 0.103 0.000 1.613 123 F HN -0.130 nan 8.300 nan 0.000 0.558 124 G N 0.601 109.392 108.800 -0.015 0.000 2.494 124 G HA2 0.401 4.408 3.960 0.078 0.000 0.270 124 G HA3 0.401 4.408 3.960 0.078 0.000 0.270 124 G C 1.115 175.914 174.900 -0.168 0.000 1.423 124 G CA 0.016 45.086 45.100 -0.050 0.000 1.055 124 G HN 0.509 nan 8.290 nan 0.000 0.536 125 A N -0.334 122.423 122.820 -0.104 0.000 1.859 125 A HA -0.123 4.244 4.320 0.078 0.000 0.217 125 A C 2.022 179.518 177.584 -0.147 0.000 1.198 125 A CA 2.556 54.522 52.037 -0.119 0.000 0.629 125 A CB -0.926 18.034 19.000 -0.066 0.000 0.830 125 A HN 0.587 nan 8.150 nan 0.000 0.446 126 D N -0.309 120.024 120.400 -0.112 0.000 2.123 126 D HA -0.029 4.658 4.640 0.078 0.000 0.196 126 D C 2.202 178.414 176.300 -0.145 0.000 0.992 126 D CA 1.763 55.700 54.000 -0.104 0.000 0.833 126 D CB -0.211 40.549 40.800 -0.065 0.000 0.954 126 D HN 0.467 nan 8.370 nan 0.000 0.455 127 A N 0.294 123.004 122.820 -0.183 0.000 1.898 127 A HA -0.225 4.142 4.320 0.078 0.000 0.216 127 A C 2.099 179.422 177.584 -0.435 0.000 1.181 127 A CA 1.610 53.524 52.037 -0.205 0.000 0.620 127 A CB -0.717 18.218 19.000 -0.109 0.000 0.819 127 A HN 0.233 nan 8.150 nan 0.000 0.442 128 Q N -0.499 118.827 119.800 -0.791 0.000 2.096 128 Q HA -0.133 4.254 4.340 0.078 0.000 0.204 128 Q C 2.001 177.837 176.000 -0.273 0.000 0.982 128 Q CA 1.834 57.143 55.803 -0.823 0.000 0.850 128 Q CB -0.533 27.802 28.738 -0.672 0.000 0.901 128 Q HN 0.581 nan 8.270 nan 0.000 0.422 129 G N 0.104 108.781 108.800 -0.205 0.000 2.404 129 G HA2 -0.240 3.767 3.960 0.078 0.000 0.215 129 G HA3 -0.240 3.767 3.960 0.078 0.000 0.215 129 G C 1.463 176.296 174.900 -0.112 0.000 1.174 129 G CA 0.822 45.849 45.100 -0.121 0.000 0.780 129 G HN 0.504 nan 8.290 nan 0.000 0.537 130 A N 0.323 123.065 122.820 -0.130 0.000 1.908 130 A HA -0.075 4.292 4.320 0.078 0.000 0.218 130 A C 2.334 179.842 177.584 -0.127 0.000 1.181 130 A CA 2.416 54.361 52.037 -0.154 0.000 0.627 130 A CB -0.382 18.536 19.000 -0.137 0.000 0.818 130 A HN 0.410 nan 8.150 nan 0.000 0.445 131 M N -0.176 119.421 119.600 -0.005 0.000 2.175 131 M HA -0.063 4.464 4.480 0.078 0.000 0.264 131 M C 1.971 178.315 176.300 0.073 0.000 1.063 131 M CA 2.322 57.688 55.300 0.110 0.000 1.119 131 M CB -1.062 31.773 32.600 0.392 0.000 1.377 131 M HN 0.362 nan 8.290 nan 0.000 0.415 132 T N 0.739 115.323 114.554 0.051 0.000 2.635 132 T HA -0.197 4.200 4.350 0.078 0.000 0.267 132 T C 1.815 176.514 174.700 -0.001 0.000 1.040 132 T CA 1.978 64.101 62.100 0.039 0.000 1.156 132 T CB -0.246 68.633 68.868 0.019 0.000 0.863 132 T HN 0.438 nan 8.240 nan 0.000 0.430 133 K N 0.870 121.233 120.400 -0.062 0.000 2.103 133 K HA -0.019 4.348 4.320 0.078 0.000 0.207 133 K C 2.617 179.153 176.600 -0.106 0.000 1.048 133 K CA 1.165 57.394 56.287 -0.096 0.000 0.930 133 K CB -0.278 32.121 32.500 -0.168 0.000 0.716 133 K HN 0.303 nan 8.250 nan 0.000 0.444 134 A N 1.211 123.939 122.820 -0.154 0.000 1.898 134 A HA -0.111 4.256 4.320 0.078 0.000 0.216 134 A C 2.058 179.682 177.584 0.067 0.000 1.181 134 A CA 1.198 53.163 52.037 -0.120 0.000 0.620 134 A CB -0.484 18.433 19.000 -0.138 0.000 0.819 134 A HN 0.156 nan 8.150 nan 0.000 0.442 135 L N -1.009 120.255 121.223 0.069 0.000 2.179 135 L HA -0.106 4.281 4.340 0.078 0.000 0.208 135 L C 2.479 179.453 176.870 0.174 0.000 1.096 135 L CA 1.019 55.946 54.840 0.145 0.000 0.779 135 L CB -0.529 41.604 42.059 0.124 0.000 0.922 135 L HN 0.464 nan 8.230 nan 0.000 0.443 136 E N 0.312 120.567 120.200 0.092 0.000 2.077 136 E HA -0.266 4.131 4.350 0.078 0.000 0.193 136 E C 2.103 178.738 176.600 0.058 0.000 0.989 136 E CA 1.204 57.637 56.400 0.055 0.000 0.800 136 E CB -0.104 29.610 29.700 0.023 0.000 0.746 136 E HN 0.264 nan 8.360 nan 0.000 0.452 137 L N 0.529 121.810 121.223 0.096 0.000 2.093 137 L HA -0.125 4.262 4.340 0.078 0.000 0.208 137 L C 2.084 179.046 176.870 0.153 0.000 1.085 137 L CA 1.390 56.313 54.840 0.140 0.000 0.755 137 L CB -0.456 41.736 42.059 0.221 0.000 0.904 137 L HN 0.080 nan 8.230 nan 0.000 0.435 138 F N 0.676 120.627 119.950 0.000 0.000 2.069 138 F HA -0.217 4.354 4.527 0.074 0.000 0.298 138 F C 2.513 178.236 175.800 -0.129 0.000 1.113 138 F CA 1.882 59.810 58.000 -0.120 0.000 1.214 138 F CB -0.410 38.513 39.000 -0.128 0.000 0.978 138 F HN 0.003 nan 8.300 nan 0.000 0.474 139 R N 0.043 120.360 120.500 -0.305 0.000 2.081 139 R HA -0.197 4.190 4.340 0.078 0.000 0.235 139 R C 2.070 178.173 176.300 -0.329 0.000 1.131 139 R CA 1.592 57.434 56.100 -0.430 0.000 0.960 139 R CB -0.938 29.255 30.300 -0.179 0.000 0.856 139 R HN 0.356 nan 8.270 nan 0.000 0.436 140 N N 0.696 119.293 118.700 -0.171 0.000 2.104 140 N HA -0.162 4.625 4.740 0.078 0.000 0.190 140 N C 1.187 176.615 175.510 -0.137 0.000 1.024 140 N CA 1.653 54.631 53.050 -0.119 0.000 0.853 140 N CB -0.040 38.423 38.487 -0.040 0.000 1.008 140 N HN 0.111 nan 8.380 nan 0.000 0.424 141 D N -0.163 120.160 120.400 -0.128 0.000 2.183 141 D HA -0.047 4.641 4.640 0.078 0.000 0.203 141 D C 1.891 178.056 176.300 -0.225 0.000 0.969 141 D CA 0.359 54.300 54.000 -0.097 0.000 0.842 141 D CB -0.078 40.751 40.800 0.048 0.000 0.957 141 D HN 0.293 nan 8.370 nan 0.000 0.484 142 I N 1.479 121.788 120.570 -0.436 0.000 2.163 142 I HA -0.237 3.980 4.170 0.078 0.000 0.243 142 I C 2.461 178.210 176.117 -0.614 0.000 1.085 142 I CA 0.826 61.762 61.300 -0.606 0.000 1.347 142 I CB -1.117 36.329 38.000 -0.923 0.000 1.044 142 I HN -0.101 nan 8.210 nan 0.000 0.408 143 A N 0.918 123.450 122.820 -0.479 0.000 1.902 143 A HA -0.136 4.231 4.320 0.078 0.000 0.217 143 A C 2.593 180.108 177.584 -0.116 0.000 1.181 143 A CA 2.061 53.919 52.037 -0.299 0.000 0.623 143 A CB -0.798 18.086 19.000 -0.194 0.000 0.818 143 A HN 0.431 nan 8.150 nan 0.000 0.443 144 A N -0.340 122.418 122.820 -0.103 0.000 1.908 144 A HA -0.186 4.181 4.320 0.078 0.000 0.218 144 A C 2.136 179.722 177.584 0.003 0.000 1.181 144 A CA 1.920 53.935 52.037 -0.035 0.000 0.627 144 A CB -0.413 18.571 19.000 -0.027 0.000 0.818 144 A HN 0.555 nan 8.150 nan 0.000 0.445 145 K N -1.654 118.739 120.400 -0.011 0.000 2.062 145 K HA -0.089 4.278 4.320 0.078 0.000 0.205 145 K C 1.890 178.599 176.600 0.180 0.000 1.051 145 K CA 1.254 57.575 56.287 0.057 0.000 0.941 145 K CB -0.341 32.179 32.500 0.033 0.000 0.719 145 K HN 0.489 nan 8.250 nan 0.000 0.440 146 Y N 2.006 122.322 120.300 0.026 0.000 2.139 146 Y HA -0.285 4.312 4.550 0.077 0.000 0.282 146 Y C 2.302 178.230 175.900 0.047 0.000 1.179 146 Y CA 1.062 59.211 58.100 0.081 0.000 1.161 146 Y CB -0.470 38.026 38.460 0.060 0.000 0.970 146 Y HN 0.002 nan 8.280 nan 0.000 0.511 147 K N 0.827 121.331 120.400 0.174 0.000 2.026 147 K HA -0.211 4.157 4.320 0.078 0.000 0.208 147 K C 1.821 178.460 176.600 0.065 0.000 1.048 147 K CA 1.855 58.188 56.287 0.077 0.000 0.929 147 K CB -0.159 32.363 32.500 0.037 0.000 0.713 147 K HN 0.460 nan 8.250 nan 0.000 0.439 148 E N 0.323 120.565 120.200 0.070 0.000 2.110 148 E HA -0.150 4.247 4.350 0.078 0.000 0.193 148 E C 1.688 178.324 176.600 0.059 0.000 0.988 148 E CA 0.623 57.055 56.400 0.053 0.000 0.804 148 E CB 0.036 29.765 29.700 0.048 0.000 0.745 148 E HN 0.087 nan 8.360 nan 0.000 0.458 149 L N -0.333 120.943 121.223 0.089 0.000 2.552 149 L HA 0.081 4.468 4.340 0.078 0.000 0.227 149 L C 1.410 178.318 176.870 0.065 0.000 1.146 149 L CA 1.410 56.297 54.840 0.078 0.000 0.858 149 L CB -0.904 41.220 42.059 0.108 0.000 0.969 149 L HN 0.315 nan 8.230 nan 0.000 0.451 150 G N -0.620 108.221 108.800 0.069 0.000 2.137 150 G HA2 -0.320 3.687 3.960 0.078 0.000 0.237 150 G HA3 -0.320 3.687 3.960 0.078 0.000 0.237 150 G C 0.079 175.037 174.900 0.097 0.000 1.002 150 G CA 0.196 45.329 45.100 0.055 0.000 0.702 150 G HN 0.236 nan 8.290 nan 0.000 0.515 151 F N 0.882 120.771 119.950 -0.102 0.000 2.449 151 F HA 0.703 5.275 4.527 0.075 0.000 0.342 151 F C -0.078 175.643 175.800 -0.132 0.000 1.127 151 F CA -1.765 56.122 58.000 -0.188 0.000 0.975 151 F CB 1.977 40.740 39.000 -0.395 0.000 1.146 151 F HN 0.113 nan 8.300 nan 0.000 0.444 152 Q N 5.480 124.917 119.800 -0.604 0.000 2.462 152 Q HA 0.605 4.992 4.340 0.078 0.000 0.247 152 Q C -0.187 175.202 176.000 -1.017 0.000 1.044 152 Q CA 0.026 55.458 55.803 -0.619 0.000 0.803 152 Q CB 0.789 29.357 28.738 -0.283 0.000 1.190 152 Q HN 1.169 nan 8.270 nan 0.000 0.507 153 G N 0.000 107.973 108.800 -1.378 0.000 5.446 153 G HA2 0.000 4.007 3.960 0.078 0.000 0.244 153 G HA3 0.000 4.007 3.960 0.078 0.000 0.244 153 G CA 0.000 44.675 45.100 -0.709 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925