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 3ba2_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 FQ 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.862 174.900 -0.063 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 L N 0.933 122.079 121.223 -0.128 0.000 2.352 2 L HA 0.720 5.060 4.340 0.001 0.000 0.269 2 L C 1.288 178.057 176.870 -0.168 0.000 1.034 2 L CA -0.517 54.093 54.840 -0.383 0.000 0.806 2 L CB 1.802 43.162 42.059 -1.166 0.000 1.244 2 L HN 0.844 nan 8.230 nan 0.000 0.447 3 S N -0.851 114.762 115.700 -0.145 0.000 2.655 3 S HA 0.189 4.659 4.470 0.001 0.000 0.265 3 S C 0.564 175.218 174.600 0.089 0.000 1.240 3 S CA -0.571 57.627 58.200 -0.003 0.000 0.986 3 S CB 0.640 63.828 63.200 -0.020 0.000 0.985 3 S HN 0.604 nan 8.310 nan 0.000 0.562 4 D N 1.415 121.902 120.400 0.146 0.000 2.117 4 D HA -0.049 4.592 4.640 0.001 0.000 0.197 4 D C 2.083 178.469 176.300 0.143 0.000 0.987 4 D CA 1.689 55.805 54.000 0.194 0.000 0.829 4 D CB -1.034 39.844 40.800 0.130 0.000 0.961 4 D HN 0.781 nan 8.370 nan 0.000 0.460 5 G N 0.929 109.770 108.800 0.069 0.000 2.422 5 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 5 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 5 G C 1.559 176.472 174.900 0.021 0.000 1.146 5 G CA 0.561 45.687 45.100 0.044 0.000 0.769 5 G HN 0.295 nan 8.290 nan 0.000 0.547 6 E N -0.279 119.894 120.200 -0.045 0.000 2.031 6 E HA -0.155 4.196 4.350 0.001 0.000 0.193 6 E C 2.224 178.755 176.600 -0.115 0.000 0.994 6 E CA 0.952 57.267 56.400 -0.142 0.000 0.800 6 E CB -0.246 29.282 29.700 -0.286 0.000 0.752 6 E HN 0.701 nan 8.360 nan 0.000 0.447 7 W N 1.549 122.857 121.300 0.013 0.000 2.321 7 W HA -0.237 4.423 4.660 0.000 0.000 0.306 7 W C 2.628 179.162 176.519 0.025 0.000 1.217 7 W CA 1.181 58.534 57.345 0.014 0.000 1.257 7 W CB -0.150 29.314 29.460 0.006 0.000 1.145 7 W HN 0.206 nan 8.180 nan 0.000 0.509 8 Q N 0.479 120.423 119.800 0.241 0.000 2.084 8 Q HA -0.268 4.072 4.340 0.001 0.000 0.202 8 Q C 2.124 178.204 176.000 0.134 0.000 0.978 8 Q CA 1.706 57.605 55.803 0.161 0.000 0.844 8 Q CB -0.311 28.494 28.738 0.111 0.000 0.898 8 Q HN 0.419 nan 8.270 nan 0.000 0.426 9 Q N -0.473 119.388 119.800 0.103 0.000 2.084 9 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 9 Q C 2.221 178.315 176.000 0.155 0.000 0.978 9 Q CA 1.756 57.617 55.803 0.097 0.000 0.844 9 Q CB 0.025 28.788 28.738 0.043 0.000 0.898 9 Q HN 0.265 nan 8.270 nan 0.000 0.426 10 V N 1.089 121.100 119.914 0.162 0.000 2.255 10 V HA -0.271 3.849 4.120 0.001 0.000 0.247 10 V C 2.117 178.370 176.094 0.265 0.000 1.051 10 V CA 1.715 64.148 62.300 0.222 0.000 1.018 10 V CB -0.441 31.504 31.823 0.204 0.000 0.641 10 V HN 0.358 nan 8.190 nan 0.000 0.445 11 L N 0.086 121.454 121.223 0.243 0.000 2.313 11 L HA -0.060 4.281 4.340 0.001 0.000 0.214 11 L C 2.415 179.400 176.870 0.191 0.000 1.119 11 L CA 1.037 56.014 54.840 0.228 0.000 0.809 11 L CB -0.718 41.441 42.059 0.167 0.000 0.933 11 L HN 0.472 nan 8.230 nan 0.000 0.449 12 N N 0.548 119.339 118.700 0.151 0.000 2.058 12 N HA -0.204 4.536 4.740 0.001 0.000 0.191 12 N C 1.929 177.479 175.510 0.067 0.000 1.037 12 N CA 1.655 54.764 53.050 0.097 0.000 0.848 12 N CB 0.064 38.603 38.487 0.087 0.000 1.021 12 N HN 0.163 nan 8.380 nan 0.000 0.422 13 V N 1.086 121.069 119.914 0.115 0.000 2.515 13 V HA -0.137 3.983 4.120 0.001 0.000 0.250 13 V C 2.019 178.064 176.094 -0.081 0.000 1.058 13 V CA 1.225 63.535 62.300 0.017 0.000 1.064 13 V CB -0.755 31.162 31.823 0.157 0.000 0.675 13 V HN 0.479 nan 8.190 nan 0.000 0.461 14 W N 0.774 122.018 121.300 -0.094 0.000 2.363 14 W HA -0.112 4.548 4.660 0.000 0.000 0.296 14 W C 2.109 178.534 176.519 -0.158 0.000 1.212 14 W CA 1.475 58.745 57.345 -0.126 0.000 1.260 14 W CB -0.580 28.848 29.460 -0.053 0.000 1.131 14 W HN 0.430 nan 8.180 nan 0.000 0.530 15 G N 0.991 109.784 108.800 -0.012 0.000 2.469 15 G HA2 -0.303 3.658 3.960 0.001 0.000 0.220 15 G HA3 -0.303 3.658 3.960 0.001 0.000 0.220 15 G C 1.562 176.319 174.900 -0.237 0.000 1.136 15 G CA 0.940 45.985 45.100 -0.093 0.000 0.759 15 G HN 0.100 nan 8.290 nan 0.000 0.562 16 K N 0.354 120.548 120.400 -0.344 0.000 2.097 16 K HA 0.036 4.356 4.320 0.001 0.000 0.205 16 K C 2.575 178.817 176.600 -0.596 0.000 1.050 16 K CA 0.614 56.615 56.287 -0.476 0.000 0.938 16 K CB -0.907 31.120 32.500 -0.788 0.000 0.718 16 K HN 0.308 nan 8.250 nan 0.000 0.442 17 V N 2.002 121.395 119.914 -0.869 0.000 2.358 17 V HA -0.189 3.932 4.120 0.001 0.000 0.246 17 V C 2.011 177.571 176.094 -0.890 0.000 1.047 17 V CA 1.613 63.141 62.300 -1.287 0.000 1.035 17 V CB -0.449 30.345 31.823 -1.716 0.000 0.658 17 V HN 0.367 nan 8.190 nan 0.000 0.452 18 E N 0.156 119.966 120.200 -0.651 0.000 2.409 18 E HA -0.111 4.239 4.350 0.001 0.000 0.198 18 E C 2.152 178.632 176.600 -0.201 0.000 1.024 18 E CA 0.880 57.066 56.400 -0.356 0.000 0.861 18 E CB -0.190 29.381 29.700 -0.214 0.000 0.788 18 E HN 0.622 nan 8.360 nan 0.000 0.521 19 A N 1.337 124.047 122.820 -0.185 0.000 2.119 19 A HA -0.119 4.201 4.320 0.001 0.000 0.217 19 A C 0.974 178.541 177.584 -0.029 0.000 1.153 19 A CA 1.074 53.065 52.037 -0.078 0.000 0.692 19 A CB 0.292 19.264 19.000 -0.046 0.000 0.799 19 A HN 0.126 nan 8.150 nan 0.000 0.458 20 D N -1.890 118.500 120.400 -0.018 0.000 3.118 20 D HA 0.143 4.783 4.640 0.001 0.000 0.259 20 D C 0.341 176.698 176.300 0.095 0.000 1.292 20 D CA -0.475 53.560 54.000 0.060 0.000 0.784 20 D CB -0.559 40.303 40.800 0.103 0.000 1.413 20 D HN 0.028 nan 8.370 nan 0.000 0.583 21 I N 1.583 122.128 120.570 -0.041 0.000 2.208 21 I HA -0.154 4.017 4.170 0.001 0.000 0.245 21 I C 2.026 178.147 176.117 0.007 0.000 1.097 21 I CA 2.140 63.393 61.300 -0.077 0.000 1.363 21 I CB 0.155 38.108 38.000 -0.078 0.000 1.051 21 I HN 0.352 nan 8.210 nan 0.000 0.413 22 A N 0.191 123.018 122.820 0.012 0.000 1.877 22 A HA -0.086 4.234 4.320 0.001 0.000 0.216 22 A C 2.430 180.014 177.584 0.000 0.000 1.186 22 A CA 1.662 53.703 52.037 0.007 0.000 0.620 22 A CB -1.760 17.242 19.000 0.004 0.000 0.822 22 A HN 0.513 nan 8.150 nan 0.000 0.443 23 G N -1.261 107.541 108.800 0.003 0.000 2.440 23 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 23 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 23 G C 1.400 176.237 174.900 -0.105 0.000 1.154 23 G CA 1.397 46.461 45.100 -0.061 0.000 0.767 23 G HN 0.689 nan 8.290 nan 0.000 0.552 24 H N 0.052 119.062 119.070 -0.099 0.000 2.357 24 H HA 0.058 4.615 4.556 0.000 0.000 0.301 24 H C 2.835 178.106 175.328 -0.095 0.000 1.082 24 H CA 1.353 57.334 56.048 -0.112 0.000 1.342 24 H CB -0.346 29.317 29.762 -0.165 0.000 1.389 24 H HN 0.347 nan 8.280 nan 0.000 0.511 25 G N -0.064 108.759 108.800 0.040 0.000 2.418 25 G HA2 -0.314 3.647 3.960 0.001 0.000 0.217 25 G HA3 -0.314 3.647 3.960 0.001 0.000 0.217 25 G C 1.577 176.440 174.900 -0.062 0.000 1.158 25 G CA 0.779 45.874 45.100 -0.008 0.000 0.771 25 G HN 0.413 nan 8.290 nan 0.000 0.545 26 Q N 0.062 119.819 119.800 -0.071 0.000 2.050 26 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 26 Q C 2.438 178.364 176.000 -0.123 0.000 0.980 26 Q CA 1.661 57.401 55.803 -0.104 0.000 0.840 26 Q CB -0.158 28.529 28.738 -0.084 0.000 0.898 26 Q HN 0.635 nan 8.270 nan 0.000 0.424 27 E N -0.589 119.545 120.200 -0.110 0.000 2.110 27 E HA -0.157 4.193 4.350 0.001 0.000 0.193 27 E C 2.098 178.639 176.600 -0.099 0.000 0.988 27 E CA 1.273 57.608 56.400 -0.108 0.000 0.804 27 E CB 0.112 29.737 29.700 -0.124 0.000 0.745 27 E HN 0.199 nan 8.360 nan 0.000 0.458 28 V N 1.526 121.391 119.914 -0.081 0.000 2.295 28 V HA -0.264 3.856 4.120 0.001 0.000 0.246 28 V C 2.310 178.296 176.094 -0.180 0.000 1.049 28 V CA 1.531 63.789 62.300 -0.069 0.000 1.024 28 V CB -0.413 31.405 31.823 -0.008 0.000 0.648 28 V HN 0.266 nan 8.190 nan 0.000 0.447 29 L N -0.816 120.240 121.223 -0.278 0.000 2.056 29 L HA -0.163 4.177 4.340 0.001 0.000 0.207 29 L C 2.366 178.861 176.870 -0.624 0.000 1.078 29 L CA 1.564 56.033 54.840 -0.619 0.000 0.749 29 L CB -0.510 41.170 42.059 -0.631 0.000 0.901 29 L HN 0.264 nan 8.230 nan 0.000 0.433 30 I N -0.241 120.152 120.570 -0.295 0.000 2.226 30 I HA -0.306 3.865 4.170 0.001 0.000 0.245 30 I C 2.837 178.881 176.117 -0.122 0.000 1.100 30 I CA 1.113 62.325 61.300 -0.146 0.000 1.374 30 I CB -0.222 37.716 38.000 -0.103 0.000 1.057 30 I HN 0.235 nan 8.210 nan 0.000 0.413 31 R N 1.280 121.697 120.500 -0.139 0.000 2.081 31 R HA -0.196 4.144 4.340 0.001 0.000 0.235 31 R C 2.155 178.398 176.300 -0.095 0.000 1.131 31 R CA 1.554 57.580 56.100 -0.123 0.000 0.960 31 R CB -0.693 29.540 30.300 -0.112 0.000 0.856 31 R HN 0.257 nan 8.270 nan 0.000 0.436 32 L N -0.413 120.739 121.223 -0.119 0.000 1.994 32 L HA -0.042 4.298 4.340 0.001 0.000 0.208 32 L C 1.773 178.690 176.870 0.078 0.000 1.071 32 L CA 1.813 56.632 54.840 -0.035 0.000 0.745 32 L CB -0.651 41.302 42.059 -0.178 0.000 0.892 32 L HN 0.147 nan 8.230 nan 0.000 0.431 33 F N -0.121 119.829 119.950 -0.001 0.000 2.234 33 F HA -0.087 4.439 4.527 -0.001 0.000 0.299 33 F C 2.682 178.446 175.800 -0.060 0.000 1.087 33 F CA 1.335 59.325 58.000 -0.017 0.000 1.340 33 F CB -1.821 37.153 39.000 -0.044 0.000 1.031 33 F HN 0.357 nan 8.300 nan 0.000 0.500 34 T N -3.141 111.466 114.554 0.089 0.000 2.937 34 T HA 0.090 4.440 4.350 0.001 0.000 0.260 34 T C 2.335 176.962 174.700 -0.122 0.000 1.051 34 T CA 1.001 63.089 62.100 -0.020 0.000 1.141 34 T CB -0.895 67.948 68.868 -0.043 0.000 0.879 34 T HN 0.209 nan 8.240 nan 0.000 0.459 35 G N 0.360 109.045 108.800 -0.193 0.000 2.448 35 G HA2 0.000 3.961 3.960 0.001 0.000 0.218 35 G HA3 0.000 3.961 3.960 0.001 0.000 0.218 35 G C 0.613 175.023 174.900 -0.817 0.000 1.135 35 G CA 0.173 44.997 45.100 -0.459 0.000 0.784 35 G HN 0.678 nan 8.290 nan 0.000 0.543 36 H N -0.525 118.422 119.070 -0.206 0.000 2.538 36 H HA 0.195 4.751 4.556 -0.001 0.000 0.239 36 H C -2.089 173.178 175.328 -0.101 0.000 1.401 36 H CA -1.246 54.632 56.048 -0.284 0.000 1.499 36 H CB 1.899 31.311 29.762 -0.583 0.000 1.624 36 H HN 0.100 nan 8.280 nan 0.000 0.524 37 P HA -0.187 nan 4.420 nan 0.000 0.221 37 P C 1.797 179.123 177.300 0.045 0.000 1.145 37 P CA 1.023 64.140 63.100 0.028 0.000 0.795 37 P CB 0.418 32.115 31.700 -0.005 0.000 0.775 38 E N 0.162 120.393 120.200 0.052 0.000 2.209 38 E HA -0.203 4.148 4.350 0.001 0.000 0.196 38 E C 1.470 178.110 176.600 0.067 0.000 0.993 38 E CA 2.167 58.621 56.400 0.090 0.000 0.819 38 E CB -1.656 28.140 29.700 0.159 0.000 0.745 38 E HN 0.328 nan 8.360 nan 0.000 0.477 39 T N -0.212 114.321 114.554 -0.034 0.000 2.821 39 T HA -0.127 4.224 4.350 0.001 0.000 0.267 39 T C 2.061 176.934 174.700 0.289 0.000 1.046 39 T CA 1.059 63.184 62.100 0.042 0.000 1.139 39 T CB -0.506 68.430 68.868 0.115 0.000 0.871 39 T HN 0.138 nan 8.240 nan 0.000 0.454 40 L N 1.507 122.787 121.223 0.096 0.000 2.079 40 L HA -0.044 4.296 4.340 0.001 0.000 0.210 40 L C 2.426 179.285 176.870 -0.018 0.000 1.081 40 L CA 1.792 56.460 54.840 -0.287 0.000 0.752 40 L CB -0.752 41.055 42.059 -0.420 0.000 0.896 40 L HN 0.140 nan 8.230 nan 0.000 0.433 41 E N -0.135 120.102 120.200 0.063 0.000 2.265 41 E HA -0.181 4.170 4.350 0.001 0.000 0.196 41 E C 1.912 178.573 176.600 0.103 0.000 0.996 41 E CA 0.638 57.088 56.400 0.085 0.000 0.832 41 E CB -0.218 29.543 29.700 0.101 0.000 0.756 41 E HN 0.478 nan 8.360 nan 0.000 0.491 42 K N -0.269 120.217 120.400 0.144 0.000 2.432 42 K HA 0.022 4.342 4.320 0.001 0.000 0.196 42 K C 0.206 176.701 176.600 -0.174 0.000 1.038 42 K CA 0.173 56.479 56.287 0.031 0.000 0.986 42 K CB -0.049 32.507 32.500 0.093 0.000 0.782 42 K HN 0.091 nan 8.250 nan 0.000 0.485 43 F N 1.438 121.406 119.950 0.029 0.000 2.311 43 F HA 0.135 4.663 4.527 0.002 0.000 0.371 43 F C 1.059 176.786 175.800 -0.121 0.000 1.083 43 F CA -0.686 57.273 58.000 -0.069 0.000 1.113 43 F CB 1.164 40.163 39.000 -0.002 0.000 1.349 43 F HN -0.152 nan 8.300 nan 0.000 0.470 44 D N 1.847 122.262 120.400 0.024 0.000 2.133 44 D HA -0.215 4.426 4.640 0.001 0.000 0.195 44 D C 2.005 178.295 176.300 -0.018 0.000 0.997 44 D CA 1.539 55.541 54.000 0.003 0.000 0.840 44 D CB 0.123 40.913 40.800 -0.017 0.000 0.947 44 D HN 0.556 nan 8.370 nan 0.000 0.452 45 K N -0.587 119.728 120.400 -0.141 0.000 2.525 45 K HA -0.013 4.307 4.320 0.001 0.000 0.192 45 K C 0.870 177.344 176.600 -0.211 0.000 1.029 45 K CA 0.563 56.714 56.287 -0.228 0.000 1.029 45 K CB -0.015 32.245 32.500 -0.400 0.000 0.814 45 K HN 0.049 nan 8.250 nan 0.000 0.503 46 F N 1.451 121.429 119.950 0.048 0.000 2.706 46 F HA 0.344 4.870 4.527 -0.001 0.000 0.308 46 F C 1.371 177.027 175.800 -0.239 0.000 1.095 46 F CA -0.809 57.098 58.000 -0.154 0.000 1.244 46 F CB 0.339 39.148 39.000 -0.319 0.000 1.063 46 F HN -0.133 nan 8.300 nan 0.000 0.582 47 K N 0.201 120.640 120.400 0.064 0.000 2.211 47 K HA -0.217 4.104 4.320 0.001 0.000 0.204 47 K C 1.555 178.170 176.600 0.025 0.000 1.047 47 K CA 1.880 58.180 56.287 0.021 0.000 0.935 47 K CB -0.460 32.075 32.500 0.057 0.000 0.728 47 K HN 0.552 nan 8.250 nan 0.000 0.452 48 H N -0.960 118.126 119.070 0.027 0.000 2.555 48 H HA 0.120 4.677 4.556 0.001 0.000 0.269 48 H C 0.148 175.488 175.328 0.021 0.000 0.988 48 H CA -0.073 55.989 56.048 0.022 0.000 1.178 48 H CB -0.195 29.584 29.762 0.028 0.000 1.373 48 H HN -0.041 nan 8.280 nan 0.000 0.588 49 L N 2.008 122.980 121.223 -0.418 0.000 2.325 49 L HA 0.175 4.516 4.340 0.001 0.000 0.284 49 L C 0.410 177.199 176.870 -0.135 0.000 1.089 49 L CA -0.387 54.270 54.840 -0.305 0.000 0.836 49 L CB 0.980 42.835 42.059 -0.340 0.000 1.184 49 L HN 0.262 nan 8.230 nan 0.000 0.444 50 K N 0.830 121.188 120.400 -0.070 0.000 2.367 50 K HA 0.171 4.492 4.320 0.001 0.000 0.195 50 K C 0.700 177.280 176.600 -0.032 0.000 1.060 50 K CA 0.282 56.545 56.287 -0.039 0.000 1.022 50 K CB 0.710 33.202 32.500 -0.013 0.000 0.894 50 K HN 0.665 nan 8.250 nan 0.000 0.540 51 T N -2.477 112.057 114.554 -0.033 0.000 2.916 51 T HA 0.292 4.643 4.350 0.001 0.000 0.292 51 T C 0.987 175.669 174.700 -0.030 0.000 1.064 51 T CA -0.782 61.303 62.100 -0.026 0.000 1.011 51 T CB 2.698 71.556 68.868 -0.018 0.000 1.152 51 T HN 0.055 nan 8.240 nan 0.000 0.510 52 E N 0.666 120.849 120.200 -0.028 0.000 2.106 52 E HA -0.094 4.257 4.350 0.001 0.000 0.192 52 E C 2.189 178.770 176.600 -0.032 0.000 0.984 52 E CA 1.189 57.571 56.400 -0.031 0.000 0.806 52 E CB -0.513 29.166 29.700 -0.035 0.000 0.750 52 E HN 0.774 nan 8.360 nan 0.000 0.458 53 A N 1.288 124.093 122.820 -0.026 0.000 1.883 53 A HA -0.265 4.055 4.320 0.001 0.000 0.217 53 A C 1.961 179.534 177.584 -0.019 0.000 1.186 53 A CA 1.861 53.886 52.037 -0.021 0.000 0.624 53 A CB -0.609 18.382 19.000 -0.014 0.000 0.822 53 A HN 0.385 nan 8.150 nan 0.000 0.444 54 E N -0.728 119.461 120.200 -0.018 0.000 2.077 54 E HA -0.199 4.152 4.350 0.001 0.000 0.193 54 E C 2.140 178.719 176.600 -0.035 0.000 0.989 54 E CA 1.552 57.943 56.400 -0.015 0.000 0.800 54 E CB -0.284 29.405 29.700 -0.018 0.000 0.746 54 E HN 0.683 nan 8.360 nan 0.000 0.452 55 M N 0.535 120.101 119.600 -0.056 0.000 2.086 55 M HA -0.179 4.301 4.480 0.001 0.000 0.261 55 M C 2.203 178.462 176.300 -0.068 0.000 1.067 55 M CA 1.433 56.687 55.300 -0.077 0.000 1.116 55 M CB -0.205 32.360 32.600 -0.057 0.000 1.348 55 M HN -0.061 nan 8.290 nan 0.000 0.407 56 K N 0.241 120.611 120.400 -0.050 0.000 2.147 56 K HA -0.072 4.248 4.320 0.001 0.000 0.205 56 K C 1.928 178.510 176.600 -0.030 0.000 1.049 56 K CA 1.387 57.647 56.287 -0.046 0.000 0.936 56 K CB -0.166 32.310 32.500 -0.040 0.000 0.722 56 K HN 0.309 nan 8.250 nan 0.000 0.446 57 A N 0.903 123.713 122.820 -0.017 0.000 2.167 57 A HA -0.024 4.296 4.320 0.001 0.000 0.214 57 A C 1.181 178.776 177.584 0.019 0.000 1.151 57 A CA 0.292 52.330 52.037 0.003 0.000 0.735 57 A CB 0.038 19.045 19.000 0.012 0.000 0.802 57 A HN 0.140 nan 8.150 nan 0.000 0.467 58 S N 0.102 115.810 115.700 0.013 0.000 2.414 58 S HA 0.205 4.676 4.470 0.001 0.000 0.290 58 S C 0.960 175.587 174.600 0.045 0.000 1.160 58 S CA -0.137 58.092 58.200 0.048 0.000 1.069 58 S CB 0.612 63.834 63.200 0.037 0.000 1.012 58 S HN 0.450 nan 8.310 nan 0.000 0.510 59 E N 4.011 124.251 120.200 0.067 0.000 2.106 59 E HA -0.125 4.226 4.350 0.001 0.000 0.192 59 E C 1.301 177.962 176.600 0.102 0.000 0.984 59 E CA 1.707 58.145 56.400 0.065 0.000 0.806 59 E CB -0.165 29.570 29.700 0.059 0.000 0.750 59 E HN 0.830 nan 8.360 nan 0.000 0.458 60 D N -0.631 119.865 120.400 0.160 0.000 2.144 60 D HA -0.137 4.504 4.640 0.001 0.000 0.199 60 D C 1.981 178.476 176.300 0.326 0.000 0.984 60 D CA 0.973 55.125 54.000 0.252 0.000 0.834 60 D CB -0.112 40.870 40.800 0.302 0.000 0.955 60 D HN 0.300 nan 8.370 nan 0.000 0.465 61 L N 0.199 121.512 121.223 0.151 0.000 2.027 61 L HA -0.138 4.202 4.340 0.001 0.000 0.206 61 L C 2.288 179.117 176.870 -0.068 0.000 1.074 61 L CA 1.404 56.095 54.840 -0.248 0.000 0.745 61 L CB -0.290 41.463 42.059 -0.509 0.000 0.898 61 L HN -0.052 nan 8.230 nan 0.000 0.433 62 K N 0.128 120.516 120.400 -0.020 0.000 2.032 62 K HA -0.300 4.021 4.320 0.001 0.000 0.209 62 K C 2.280 178.902 176.600 0.037 0.000 1.048 62 K CA 2.025 58.308 56.287 -0.006 0.000 0.927 62 K CB -0.101 32.397 32.500 -0.004 0.000 0.712 62 K HN 0.221 nan 8.250 nan 0.000 0.441 63 K N -0.348 120.103 120.400 0.085 0.000 2.032 63 K HA -0.262 4.059 4.320 0.001 0.000 0.209 63 K C 2.174 178.848 176.600 0.125 0.000 1.048 63 K CA 2.065 58.414 56.287 0.103 0.000 0.927 63 K CB -0.270 32.308 32.500 0.130 0.000 0.712 63 K HN 0.266 nan 8.250 nan 0.000 0.441 64 H N -0.567 118.577 119.070 0.124 0.000 2.387 64 H HA -0.010 4.546 4.556 0.001 0.000 0.299 64 H C 1.830 177.203 175.328 0.076 0.000 1.090 64 H CA 2.045 58.182 56.048 0.149 0.000 1.332 64 H CB -0.531 29.406 29.762 0.292 0.000 1.386 64 H HN 0.388 nan 8.280 nan 0.000 0.516 65 G N -0.990 107.814 108.800 0.008 0.000 2.476 65 G HA2 -0.331 3.629 3.960 0.001 0.000 0.218 65 G HA3 -0.331 3.629 3.960 0.001 0.000 0.218 65 G C 1.770 176.640 174.900 -0.050 0.000 1.164 65 G CA 1.512 46.583 45.100 -0.048 0.000 0.768 65 G HN 0.471 nan 8.290 nan 0.000 0.560 66 T N 0.770 115.308 114.554 -0.027 0.000 2.684 66 T HA -0.129 4.222 4.350 0.001 0.000 0.267 66 T C 2.533 177.216 174.700 -0.028 0.000 1.036 66 T CA 1.293 63.385 62.100 -0.013 0.000 1.148 66 T CB -0.357 68.515 68.868 0.006 0.000 0.863 66 T HN 0.072 nan 8.240 nan 0.000 0.436 67 V N 0.954 120.821 119.914 -0.078 0.000 2.255 67 V HA -0.147 3.973 4.120 0.001 0.000 0.247 67 V C 2.568 178.603 176.094 -0.098 0.000 1.051 67 V CA 1.673 63.917 62.300 -0.093 0.000 1.018 67 V CB -0.784 30.957 31.823 -0.136 0.000 0.641 67 V HN 0.350 nan 8.190 nan 0.000 0.445 68 V N -0.430 119.370 119.914 -0.190 0.000 2.358 68 V HA -0.181 3.940 4.120 0.001 0.000 0.246 68 V C 2.150 178.262 176.094 0.030 0.000 1.047 68 V CA 1.993 64.254 62.300 -0.064 0.000 1.035 68 V CB -0.166 31.640 31.823 -0.028 0.000 0.658 68 V HN 0.490 nan 8.190 nan 0.000 0.452 69 L N -0.426 120.837 121.223 0.066 0.000 2.141 69 L HA -0.114 4.227 4.340 0.001 0.000 0.209 69 L C 2.565 179.586 176.870 0.252 0.000 1.094 69 L CA 1.906 56.874 54.840 0.212 0.000 0.763 69 L CB -1.108 41.063 42.059 0.187 0.000 0.908 69 L HN 0.346 nan 8.230 nan 0.000 0.437 70 T N 0.194 114.825 114.554 0.127 0.000 2.746 70 T HA -0.136 4.215 4.350 0.001 0.000 0.267 70 T C 2.069 176.805 174.700 0.060 0.000 1.039 70 T CA 1.334 63.502 62.100 0.114 0.000 1.142 70 T CB -0.134 68.771 68.868 0.062 0.000 0.866 70 T HN 0.440 nan 8.240 nan 0.000 0.444 71 A N 1.281 124.115 122.820 0.023 0.000 1.902 71 A HA -0.025 4.295 4.320 0.001 0.000 0.217 71 A C 2.227 179.741 177.584 -0.117 0.000 1.181 71 A CA 1.306 53.330 52.037 -0.020 0.000 0.623 71 A CB -0.787 18.220 19.000 0.011 0.000 0.818 71 A HN 0.413 nan 8.150 nan 0.000 0.443 72 L N 0.125 121.264 121.223 -0.140 0.000 2.093 72 L HA 0.024 4.365 4.340 0.001 0.000 0.208 72 L C 2.360 178.937 176.870 -0.487 0.000 1.085 72 L CA 2.185 56.816 54.840 -0.349 0.000 0.755 72 L CB -1.089 40.797 42.059 -0.290 0.000 0.904 72 L HN 0.294 nan 8.230 nan 0.000 0.435 73 G N -0.886 107.714 108.800 -0.334 0.000 2.440 73 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 73 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 73 G C 1.524 176.246 174.900 -0.298 0.000 1.154 73 G CA 0.608 45.437 45.100 -0.451 0.000 0.767 73 G HN 0.585 nan 8.290 nan 0.000 0.552 74 G N 0.821 109.530 108.800 -0.152 0.000 2.422 74 G HA2 -0.137 3.824 3.960 0.001 0.000 0.218 74 G HA3 -0.137 3.824 3.960 0.001 0.000 0.218 74 G C 1.774 176.586 174.900 -0.147 0.000 1.146 74 G CA 0.799 45.832 45.100 -0.110 0.000 0.769 74 G HN 0.451 nan 8.290 nan 0.000 0.547 75 I N 0.299 120.745 120.570 -0.208 0.000 2.163 75 I HA -0.108 4.062 4.170 0.001 0.000 0.240 75 I C 2.713 178.726 176.117 -0.174 0.000 1.081 75 I CA 0.645 61.832 61.300 -0.189 0.000 1.353 75 I CB -0.210 37.561 38.000 -0.381 0.000 1.054 75 I HN 0.107 nan 8.210 nan 0.000 0.407 76 L N 0.445 121.489 121.223 -0.299 0.000 2.042 76 L HA -0.255 4.086 4.340 0.001 0.000 0.210 76 L C 2.386 179.115 176.870 -0.234 0.000 1.076 76 L CA 1.598 56.302 54.840 -0.228 0.000 0.749 76 L CB -0.598 41.202 42.059 -0.432 0.000 0.893 76 L HN 0.209 nan 8.230 nan 0.000 0.432 77 K N -0.320 119.940 120.400 -0.232 0.000 2.362 77 K HA -0.098 4.222 4.320 0.001 0.000 0.200 77 K C 1.744 178.211 176.600 -0.222 0.000 1.046 77 K CA 0.542 56.717 56.287 -0.187 0.000 0.952 77 K CB 0.106 32.535 32.500 -0.118 0.000 0.753 77 K HN 0.130 nan 8.250 nan 0.000 0.466 78 K N 0.952 121.221 120.400 -0.219 0.000 2.486 78 K HA -0.008 4.312 4.320 0.001 0.000 0.194 78 K C -0.060 176.304 176.600 -0.393 0.000 1.033 78 K CA 0.373 56.540 56.287 -0.201 0.000 1.004 78 K CB 0.049 32.504 32.500 -0.076 0.000 0.798 78 K HN 0.105 nan 8.250 nan 0.000 0.495 79 K N 0.238 120.154 120.400 -0.807 0.000 3.311 79 K HA -0.257 4.063 4.320 0.001 0.000 0.270 79 K C 0.703 176.629 176.600 -1.125 0.000 0.927 79 K CA 0.300 55.461 56.287 -1.877 0.000 0.706 79 K CB -2.031 29.418 32.500 -1.753 0.000 1.418 79 K HN 0.523 nan 8.250 nan 0.000 0.459 80 G N -0.270 108.147 108.800 -0.637 0.000 2.225 80 G HA2 -0.334 3.627 3.960 0.001 0.000 0.254 80 G HA3 -0.334 3.627 3.960 0.001 0.000 0.254 80 G C -0.051 174.315 174.900 -0.890 0.000 0.988 80 G CA 0.535 45.285 45.100 -0.582 0.000 0.625 80 G HN 0.664 nan 8.290 nan 0.000 0.527 81 H N 1.122 119.919 119.070 -0.455 0.000 2.768 81 H HA 0.438 4.995 4.556 0.001 0.000 0.219 81 H C 1.332 176.554 175.328 -0.177 0.000 1.898 81 H CA 0.435 56.311 56.048 -0.287 0.000 1.313 81 H CB -0.428 29.216 29.762 -0.196 0.000 1.701 81 H HN 0.775 nan 8.280 nan 0.000 0.534 82 H N -0.707 118.390 119.070 0.046 0.000 2.567 82 H HA 0.123 4.680 4.556 0.001 0.000 0.267 82 H C 1.191 176.557 175.328 0.063 0.000 1.148 82 H CA -0.046 56.028 56.048 0.043 0.000 1.031 82 H CB 0.592 30.380 29.762 0.044 0.000 1.691 82 H HN 0.352 nan 8.280 nan 0.000 0.588 83 E N 2.614 122.950 120.200 0.227 0.000 2.097 83 E HA -0.176 4.175 4.350 0.001 0.000 0.196 83 E C 2.354 179.030 176.600 0.127 0.000 1.000 83 E CA 1.951 58.456 56.400 0.175 0.000 0.804 83 E CB -0.209 29.555 29.700 0.108 0.000 0.740 83 E HN 0.538 nan 8.360 nan 0.000 0.454 84 A N 0.111 122.993 122.820 0.102 0.000 1.940 84 A HA -0.211 4.110 4.320 0.001 0.000 0.219 84 A C 2.032 179.664 177.584 0.081 0.000 1.176 84 A CA 1.927 54.008 52.037 0.074 0.000 0.631 84 A CB -0.558 18.474 19.000 0.053 0.000 0.814 84 A HN 0.296 nan 8.150 nan 0.000 0.446 85 E N -0.640 119.620 120.200 0.100 0.000 2.051 85 E HA 0.009 4.359 4.350 0.001 0.000 0.189 85 E C 1.938 178.607 176.600 0.116 0.000 0.979 85 E CA 0.818 57.276 56.400 0.097 0.000 0.803 85 E CB -0.297 29.454 29.700 0.083 0.000 0.761 85 E HN 0.550 nan 8.360 nan 0.000 0.451 86 L N 0.712 122.010 121.223 0.125 0.000 2.093 86 L HA -0.129 4.211 4.340 0.001 0.000 0.208 86 L C 2.191 179.106 176.870 0.075 0.000 1.085 86 L CA 1.332 56.233 54.840 0.101 0.000 0.755 86 L CB -0.029 42.053 42.059 0.038 0.000 0.904 86 L HN 0.016 nan 8.230 nan 0.000 0.435 87 K N -0.016 120.431 120.400 0.079 0.000 1.991 87 K HA -0.162 4.158 4.320 0.001 0.000 0.212 87 K C -0.496 176.145 176.600 0.067 0.000 1.049 87 K CA 2.090 58.415 56.287 0.064 0.000 0.932 87 K CB -1.197 31.338 32.500 0.058 0.000 0.717 87 K HN 0.331 nan 8.250 nan 0.000 0.441 88 P HA -0.125 nan 4.420 nan 0.000 0.219 88 P C 1.658 179.028 177.300 0.116 0.000 1.150 88 P CA 1.134 64.278 63.100 0.074 0.000 0.814 88 P CB -0.026 31.715 31.700 0.068 0.000 0.787 89 L N -0.424 120.895 121.223 0.160 0.000 2.046 89 L HA -0.143 4.198 4.340 0.001 0.000 0.208 89 L C 2.760 179.811 176.870 0.301 0.000 1.077 89 L CA 1.571 56.573 54.840 0.271 0.000 0.747 89 L CB -1.049 41.168 42.059 0.263 0.000 0.896 89 L HN -0.048 nan 8.230 nan 0.000 0.432 90 A N -0.562 122.355 122.820 0.162 0.000 1.877 90 A HA -0.253 4.067 4.320 0.001 0.000 0.216 90 A C 2.191 179.867 177.584 0.154 0.000 1.186 90 A CA 1.578 53.729 52.037 0.189 0.000 0.620 90 A CB -0.478 18.592 19.000 0.116 0.000 0.822 90 A HN 0.482 nan 8.150 nan 0.000 0.443 91 Q N -0.035 119.803 119.800 0.062 0.000 2.079 91 Q HA -0.147 4.193 4.340 0.001 0.000 0.200 91 Q C 2.526 178.463 176.000 -0.106 0.000 0.974 91 Q CA 1.869 57.649 55.803 -0.038 0.000 0.840 91 Q CB -0.329 28.394 28.738 -0.025 0.000 0.898 91 Q HN 0.854 nan 8.270 nan 0.000 0.430 92 S N 0.076 115.750 115.700 -0.044 0.000 2.368 92 S HA -0.187 4.283 4.470 0.001 0.000 0.224 92 S C 1.605 176.040 174.600 -0.275 0.000 1.029 92 S CA 1.277 59.368 58.200 -0.181 0.000 0.988 92 S CB -0.460 62.706 63.200 -0.056 0.000 0.838 92 S HN 0.416 nan 8.310 nan 0.000 0.462 93 H N 1.602 120.682 119.070 0.017 0.000 2.428 93 H HA 0.372 4.927 4.556 -0.001 0.000 0.296 93 H C 2.437 177.570 175.328 -0.325 0.000 1.062 93 H CA 1.259 57.339 56.048 0.053 0.000 1.350 93 H CB -0.415 29.466 29.762 0.199 0.000 1.403 93 H HN 0.594 nan 8.280 nan 0.000 0.533 94 A N -0.428 122.078 122.820 -0.523 0.000 1.874 94 A HA -0.101 4.220 4.320 0.001 0.000 0.214 94 A C 2.241 179.167 177.584 -1.095 0.000 1.189 94 A CA 1.927 53.071 52.037 -1.488 0.000 0.615 94 A CB -0.531 17.636 19.000 -1.389 0.000 0.830 94 A HN 0.377 nan 8.150 nan 0.000 0.443 95 T N -1.268 112.937 114.554 -0.582 0.000 2.925 95 T HA 0.049 4.400 4.350 0.001 0.000 0.245 95 T C 2.052 176.550 174.700 -0.337 0.000 1.025 95 T CA 1.355 63.234 62.100 -0.370 0.000 1.149 95 T CB -0.007 68.707 68.868 -0.257 0.000 0.866 95 T HN 0.424 nan 8.240 nan 0.000 0.437 96 K N 0.000 120.133 120.400 -0.446 0.000 2.098 96 K HA -0.013 4.307 4.320 0.001 0.000 0.203 96 K C 1.967 178.262 176.600 -0.510 0.000 1.051 96 K CA 0.948 56.916 56.287 -0.531 0.000 0.957 96 K CB 0.145 32.206 32.500 -0.731 0.000 0.738 96 K HN 0.353 nan 8.250 nan 0.000 0.447 97 H N 0.439 119.372 119.070 -0.228 0.000 2.648 97 H HA 0.179 4.735 4.556 -0.001 0.000 0.265 97 H C -0.180 175.055 175.328 -0.155 0.000 0.961 97 H CA 0.298 56.219 56.048 -0.212 0.000 1.185 97 H CB 0.667 30.255 29.762 -0.290 0.000 1.449 97 H HN 0.030 nan 8.280 nan 0.000 0.523 98 K N 0.910 121.219 120.400 -0.152 0.000 3.244 98 K HA -0.132 4.188 4.320 0.001 0.000 0.270 98 K C -0.559 176.091 176.600 0.083 0.000 1.016 98 K CA 0.275 56.521 56.287 -0.068 0.000 0.754 98 K CB -1.972 30.578 32.500 0.084 0.000 1.326 98 K HN 0.249 nan 8.250 nan 0.000 0.465 99 I N 1.668 122.250 120.570 0.020 0.000 2.297 99 I HA 0.203 4.373 4.170 0.001 0.000 0.291 99 I C -1.795 174.438 176.117 0.194 0.000 1.033 99 I CA -2.852 58.500 61.300 0.086 0.000 1.253 99 I CB 0.511 38.674 38.000 0.272 0.000 1.396 99 I HN -0.089 nan 8.210 nan 0.000 0.476 100 P HA 0.152 nan 4.420 nan 0.000 0.269 100 P C 1.448 178.771 177.300 0.039 0.000 1.209 100 P CA -0.146 62.958 63.100 0.007 0.000 0.776 100 P CB 1.242 32.750 31.700 -0.320 0.000 0.876 101 I N 1.626 122.256 120.570 0.100 0.000 2.236 101 I HA -0.363 3.808 4.170 0.001 0.000 0.249 101 I C 2.005 178.039 176.117 -0.139 0.000 1.102 101 I CA 1.907 63.144 61.300 -0.105 0.000 1.365 101 I CB 0.009 37.912 38.000 -0.162 0.000 1.051 101 I HN 0.233 nan 8.210 nan 0.000 0.420 102 K N 0.454 120.758 120.400 -0.160 0.000 2.152 102 K HA -0.228 4.092 4.320 0.001 0.000 0.206 102 K C 1.794 178.060 176.600 -0.555 0.000 1.048 102 K CA 1.859 57.934 56.287 -0.352 0.000 0.933 102 K CB -0.481 31.826 32.500 -0.322 0.000 0.721 102 K HN 0.432 nan 8.250 nan 0.000 0.447 103 Y N 0.501 120.544 120.300 -0.429 0.000 2.293 103 Y HA -0.035 4.513 4.550 -0.003 0.000 0.291 103 Y C 1.833 177.675 175.900 -0.097 0.000 1.137 103 Y CA 0.595 58.553 58.100 -0.236 0.000 1.202 103 Y CB -0.484 38.028 38.460 0.087 0.000 0.990 103 Y HN -0.013 nan 8.280 nan 0.000 0.537 104 L N -0.352 120.906 121.223 0.058 0.000 2.093 104 L HA -0.196 4.144 4.340 0.001 0.000 0.208 104 L C 2.423 179.301 176.870 0.014 0.000 1.085 104 L CA 1.652 56.513 54.840 0.035 0.000 0.755 104 L CB -0.551 41.465 42.059 -0.071 0.000 0.904 104 L HN 0.208 nan 8.230 nan 0.000 0.435 105 E N 0.484 120.631 120.200 -0.088 0.000 2.051 105 E HA -0.228 4.122 4.350 0.001 0.000 0.192 105 E C 2.245 178.881 176.600 0.059 0.000 0.991 105 E CA 1.400 57.765 56.400 -0.058 0.000 0.799 105 E CB -0.010 29.604 29.700 -0.144 0.000 0.748 105 E HN 0.291 nan 8.360 nan 0.000 0.449 106 F N 1.025 120.938 119.950 -0.061 0.000 2.095 106 F HA -0.186 4.338 4.527 -0.004 0.000 0.298 106 F C 2.449 178.233 175.800 -0.026 0.000 1.104 106 F CA 0.880 58.766 58.000 -0.190 0.000 1.232 106 F CB -0.934 37.764 39.000 -0.503 0.000 0.987 106 F HN 0.131 nan 8.300 nan 0.000 0.475 107 I N -0.945 119.756 120.570 0.218 0.000 2.493 107 I HA -0.251 3.919 4.170 0.001 0.000 0.254 107 I C 2.243 178.454 176.117 0.157 0.000 1.160 107 I CA 0.886 62.287 61.300 0.168 0.000 1.445 107 I CB -0.205 37.895 38.000 0.168 0.000 1.086 107 I HN 0.009 nan 8.210 nan 0.000 0.433 108 S N 0.657 116.450 115.700 0.156 0.000 2.368 108 S HA -0.191 4.279 4.470 0.001 0.000 0.225 108 S C 1.511 176.212 174.600 0.169 0.000 1.030 108 S CA 1.561 59.853 58.200 0.153 0.000 0.999 108 S CB -0.317 62.962 63.200 0.131 0.000 0.844 108 S HN 0.506 nan 8.310 nan 0.000 0.459 109 D N 1.698 122.204 120.400 0.177 0.000 2.144 109 D HA 0.019 4.660 4.640 0.001 0.000 0.199 109 D C 2.108 178.528 176.300 0.199 0.000 0.984 109 D CA 1.151 55.266 54.000 0.192 0.000 0.834 109 D CB -0.476 40.449 40.800 0.209 0.000 0.955 109 D HN 0.368 nan 8.370 nan 0.000 0.465 110 A N 0.562 123.486 122.820 0.174 0.000 1.902 110 A HA -0.146 4.174 4.320 0.001 0.000 0.217 110 A C 2.351 180.029 177.584 0.157 0.000 1.181 110 A CA 0.934 53.054 52.037 0.139 0.000 0.623 110 A CB -0.712 18.334 19.000 0.078 0.000 0.818 110 A HN 0.198 nan 8.150 nan 0.000 0.443 111 I N -0.057 120.607 120.570 0.156 0.000 2.179 111 I HA -0.242 3.929 4.170 0.001 0.000 0.242 111 I C 2.216 178.424 176.117 0.152 0.000 1.088 111 I CA 0.899 62.293 61.300 0.157 0.000 1.357 111 I CB -0.286 37.827 38.000 0.188 0.000 1.051 111 I HN 0.244 nan 8.210 nan 0.000 0.409 112 I N 0.394 121.093 120.570 0.215 0.000 2.151 112 I HA -0.360 3.810 4.170 0.001 0.000 0.243 112 I C 2.608 178.889 176.117 0.273 0.000 1.080 112 I CA 2.009 63.492 61.300 0.304 0.000 1.339 112 I CB -1.638 36.555 38.000 0.321 0.000 1.039 112 I HN 0.360 nan 8.210 nan 0.000 0.409 113 H N 0.745 119.913 119.070 0.162 0.000 2.290 113 H HA -0.130 4.427 4.556 0.001 0.000 0.298 113 H C 2.230 177.620 175.328 0.104 0.000 1.087 113 H CA 2.335 58.469 56.048 0.145 0.000 1.291 113 H CB -0.033 29.783 29.762 0.091 0.000 1.369 113 H HN 0.038 nan 8.280 nan 0.000 0.492 114 V N 0.110 120.125 119.914 0.169 0.000 2.295 114 V HA -0.235 3.886 4.120 0.001 0.000 0.246 114 V C 2.447 178.496 176.094 -0.075 0.000 1.049 114 V CA 1.593 63.919 62.300 0.043 0.000 1.024 114 V CB -0.600 31.249 31.823 0.044 0.000 0.648 114 V HN 0.317 nan 8.190 nan 0.000 0.447 115 L N -0.311 120.844 121.223 -0.113 0.000 2.083 115 L HA -0.163 4.178 4.340 0.001 0.000 0.209 115 L C 2.424 179.126 176.870 -0.280 0.000 1.083 115 L CA 2.178 56.842 54.840 -0.294 0.000 0.752 115 L CB -1.206 40.341 42.059 -0.853 0.000 0.899 115 L HN 0.537 nan 8.230 nan 0.000 0.433 116 H N -1.670 117.299 119.070 -0.169 0.000 2.363 116 H HA -0.099 4.457 4.556 0.001 0.000 0.301 116 H C 2.526 177.823 175.328 -0.052 0.000 1.074 116 H CA 1.659 57.789 56.048 0.137 0.000 1.354 116 H CB 0.042 29.948 29.762 0.239 0.000 1.397 116 H HN 0.233 nan 8.280 nan 0.000 0.516 117 S N -0.441 115.105 115.700 -0.258 0.000 2.383 117 S HA -0.144 4.327 4.470 0.001 0.000 0.229 117 S C 1.797 176.207 174.600 -0.316 0.000 1.030 117 S CA 1.762 59.780 58.200 -0.303 0.000 1.002 117 S CB -0.104 62.963 63.200 -0.222 0.000 0.829 117 S HN 0.561 nan 8.310 nan 0.000 0.467 118 K N -0.990 119.174 120.400 -0.392 0.000 2.334 118 K HA 0.133 4.453 4.320 0.001 0.000 0.195 118 K C 0.077 176.240 176.600 -0.728 0.000 1.045 118 K CA 0.411 56.334 56.287 -0.607 0.000 1.004 118 K CB 0.247 32.242 32.500 -0.843 0.000 0.837 118 K HN 0.415 nan 8.250 nan 0.000 0.510 119 H N 0.064 119.076 119.070 -0.096 0.000 2.716 119 H HA 0.152 4.708 4.556 0.001 0.000 0.230 119 H C -2.167 173.171 175.328 0.017 0.000 1.401 119 H CA -1.597 54.428 56.048 -0.037 0.000 1.168 119 H CB 0.729 30.470 29.762 -0.035 0.000 1.935 119 H HN 0.042 nan 8.280 nan 0.000 0.538 120 P HA -0.099 nan 4.420 nan 0.000 0.218 120 P C 1.754 179.116 177.300 0.102 0.000 1.149 120 P CA 1.161 64.265 63.100 0.006 0.000 0.817 120 P CB 0.009 31.626 31.700 -0.139 0.000 0.785 121 G N -0.259 108.592 108.800 0.086 0.000 2.534 121 G HA2 -0.132 3.829 3.960 0.001 0.000 0.217 121 G HA3 -0.132 3.829 3.960 0.001 0.000 0.217 121 G C 0.994 175.957 174.900 0.106 0.000 1.128 121 G CA 0.455 45.602 45.100 0.080 0.000 0.784 121 G HN 0.252 nan 8.290 nan 0.000 0.542 122 D N -1.029 119.468 120.400 0.162 0.000 2.501 122 D HA 0.168 4.809 4.640 0.001 0.000 0.224 122 D C -0.687 175.800 176.300 0.311 0.000 1.202 122 D CA -0.310 53.795 54.000 0.174 0.000 0.829 122 D CB 0.576 41.447 40.800 0.119 0.000 1.023 122 D HN 0.233 nan 8.370 nan 0.000 0.499 123 F N 1.127 121.131 119.950 0.089 0.000 2.505 123 F HA 0.290 4.816 4.527 -0.000 0.000 0.383 123 F C 0.678 176.561 175.800 0.139 0.000 1.509 123 F CA -0.648 57.423 58.000 0.118 0.000 1.101 123 F CB 0.526 39.623 39.000 0.161 0.000 1.367 123 F HN -0.195 nan 8.300 nan 0.000 0.523 124 G N 0.441 109.261 108.800 0.033 0.000 2.683 124 G HA2 0.342 4.302 3.960 0.001 0.000 0.260 124 G HA3 0.342 4.302 3.960 0.001 0.000 0.260 124 G C 1.130 175.934 174.900 -0.160 0.000 1.238 124 G CA 0.022 45.112 45.100 -0.017 0.000 0.934 124 G HN 0.499 nan 8.290 nan 0.000 0.534 125 A N -0.093 122.656 122.820 -0.120 0.000 1.917 125 A HA -0.147 4.174 4.320 0.001 0.000 0.219 125 A C 2.067 179.540 177.584 -0.185 0.000 1.182 125 A CA 2.478 54.420 52.037 -0.159 0.000 0.633 125 A CB -0.575 18.367 19.000 -0.097 0.000 0.819 125 A HN 0.716 nan 8.150 nan 0.000 0.448 126 D N 0.291 120.607 120.400 -0.140 0.000 2.097 126 D HA 0.008 4.649 4.640 0.001 0.000 0.197 126 D C 1.886 178.089 176.300 -0.162 0.000 0.984 126 D CA 1.528 55.455 54.000 -0.122 0.000 0.826 126 D CB -0.951 39.803 40.800 -0.077 0.000 0.973 126 D HN 0.387 nan 8.370 nan 0.000 0.460 127 A N 0.448 123.155 122.820 -0.188 0.000 1.933 127 A HA -0.228 4.092 4.320 0.001 0.000 0.218 127 A C 2.297 179.614 177.584 -0.444 0.000 1.175 127 A CA 1.876 53.792 52.037 -0.201 0.000 0.628 127 A CB -0.915 18.032 19.000 -0.089 0.000 0.814 127 A HN 0.370 nan 8.150 nan 0.000 0.444 128 Q N -0.537 118.786 119.800 -0.796 0.000 2.084 128 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 128 Q C 2.021 177.823 176.000 -0.331 0.000 0.978 128 Q CA 1.620 56.851 55.803 -0.953 0.000 0.844 128 Q CB -0.542 27.699 28.738 -0.829 0.000 0.898 128 Q HN 0.555 nan 8.270 nan 0.000 0.426 129 G N 0.242 108.897 108.800 -0.242 0.000 2.422 129 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 129 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 129 G C 1.426 176.250 174.900 -0.126 0.000 1.146 129 G CA 0.858 45.872 45.100 -0.143 0.000 0.769 129 G HN 0.499 nan 8.290 nan 0.000 0.547 130 A N 0.237 122.971 122.820 -0.142 0.000 1.873 130 A HA 0.068 4.389 4.320 0.001 0.000 0.215 130 A C 2.306 179.822 177.584 -0.114 0.000 1.186 130 A CA 2.166 54.112 52.037 -0.153 0.000 0.616 130 A CB -0.373 18.545 19.000 -0.137 0.000 0.823 130 A HN 0.372 nan 8.150 nan 0.000 0.442 131 M N 0.203 119.805 119.600 0.003 0.000 2.117 131 M HA -0.104 4.376 4.480 0.001 0.000 0.262 131 M C 1.984 178.333 176.300 0.082 0.000 1.065 131 M CA 2.509 57.888 55.300 0.132 0.000 1.114 131 M CB -1.144 31.717 32.600 0.435 0.000 1.361 131 M HN 0.366 nan 8.290 nan 0.000 0.408 132 T N 0.591 115.178 114.554 0.055 0.000 2.684 132 T HA -0.173 4.178 4.350 0.001 0.000 0.267 132 T C 1.780 176.481 174.700 0.002 0.000 1.036 132 T CA 1.890 64.017 62.100 0.045 0.000 1.148 132 T CB -0.232 68.650 68.868 0.022 0.000 0.863 132 T HN 0.454 nan 8.240 nan 0.000 0.436 133 K N 1.177 121.543 120.400 -0.057 0.000 2.057 133 K HA 0.018 4.339 4.320 0.001 0.000 0.207 133 K C 2.692 179.233 176.600 -0.098 0.000 1.049 133 K CA 1.191 57.421 56.287 -0.094 0.000 0.931 133 K CB -0.324 32.079 32.500 -0.161 0.000 0.714 133 K HN 0.288 nan 8.250 nan 0.000 0.440 134 A N 1.501 124.233 122.820 -0.146 0.000 1.883 134 A HA -0.155 4.166 4.320 0.001 0.000 0.217 134 A C 2.142 179.782 177.584 0.093 0.000 1.186 134 A CA 1.387 53.374 52.037 -0.083 0.000 0.624 134 A CB -0.703 18.244 19.000 -0.088 0.000 0.822 134 A HN 0.165 nan 8.150 nan 0.000 0.444 135 L N -1.014 120.258 121.223 0.082 0.000 2.093 135 L HA -0.172 4.169 4.340 0.001 0.000 0.208 135 L C 2.554 179.512 176.870 0.146 0.000 1.085 135 L CA 1.484 56.407 54.840 0.139 0.000 0.755 135 L CB -0.631 41.501 42.059 0.121 0.000 0.904 135 L HN 0.457 nan 8.230 nan 0.000 0.435 136 E N 0.115 120.361 120.200 0.077 0.000 2.110 136 E HA -0.254 4.097 4.350 0.001 0.000 0.193 136 E C 2.087 178.714 176.600 0.046 0.000 0.988 136 E CA 1.032 57.456 56.400 0.039 0.000 0.804 136 E CB -0.116 29.590 29.700 0.010 0.000 0.745 136 E HN 0.231 nan 8.360 nan 0.000 0.458 137 L N 0.623 121.901 121.223 0.091 0.000 2.012 137 L HA -0.179 4.162 4.340 0.001 0.000 0.210 137 L C 2.076 179.054 176.870 0.179 0.000 1.073 137 L CA 1.647 56.571 54.840 0.140 0.000 0.748 137 L CB -0.717 41.464 42.059 0.204 0.000 0.891 137 L HN 0.094 nan 8.230 nan 0.000 0.431 138 F N 0.695 120.673 119.950 0.047 0.000 2.069 138 F HA -0.261 4.268 4.527 0.003 0.000 0.298 138 F C 2.808 178.530 175.800 -0.129 0.000 1.113 138 F CA 2.289 60.227 58.000 -0.103 0.000 1.214 138 F CB -0.603 38.319 39.000 -0.129 0.000 0.978 138 F HN 0.118 nan 8.300 nan 0.000 0.474 139 R N 0.162 120.495 120.500 -0.278 0.000 2.091 139 R HA -0.247 4.094 4.340 0.001 0.000 0.238 139 R C 2.176 178.286 176.300 -0.318 0.000 1.136 139 R CA 1.930 57.799 56.100 -0.386 0.000 0.959 139 R CB -0.630 29.567 30.300 -0.172 0.000 0.856 139 R HN 0.431 nan 8.270 nan 0.000 0.437 140 N N 0.141 118.739 118.700 -0.170 0.000 2.142 140 N HA -0.139 4.601 4.740 0.001 0.000 0.186 140 N C 1.076 176.512 175.510 -0.123 0.000 1.023 140 N CA 1.729 54.709 53.050 -0.117 0.000 0.852 140 N CB -0.043 38.417 38.487 -0.046 0.000 0.998 140 N HN 0.196 nan 8.380 nan 0.000 0.424 141 D N 0.009 120.341 120.400 -0.113 0.000 2.117 141 D HA -0.071 4.570 4.640 0.001 0.000 0.198 141 D C 1.914 178.106 176.300 -0.179 0.000 0.982 141 D CA 0.748 54.700 54.000 -0.080 0.000 0.828 141 D CB -0.187 40.639 40.800 0.042 0.000 0.967 141 D HN 0.387 nan 8.370 nan 0.000 0.464 142 I N 1.114 121.459 120.570 -0.376 0.000 2.226 142 I HA -0.257 3.914 4.170 0.001 0.000 0.245 142 I C 2.456 178.335 176.117 -0.396 0.000 1.100 142 I CA 0.992 62.021 61.300 -0.452 0.000 1.374 142 I CB -0.209 37.332 38.000 -0.765 0.000 1.057 142 I HN -0.079 nan 8.210 nan 0.000 0.413 143 A N 0.829 123.420 122.820 -0.381 0.000 1.908 143 A HA -0.238 4.083 4.320 0.001 0.000 0.218 143 A C 2.556 180.106 177.584 -0.056 0.000 1.181 143 A CA 2.062 53.952 52.037 -0.244 0.000 0.627 143 A CB -0.925 17.968 19.000 -0.178 0.000 0.818 143 A HN 0.446 nan 8.150 nan 0.000 0.445 144 A N -0.403 122.385 122.820 -0.053 0.000 1.908 144 A HA -0.169 4.152 4.320 0.001 0.000 0.218 144 A C 2.083 179.694 177.584 0.044 0.000 1.181 144 A CA 1.877 53.916 52.037 0.002 0.000 0.627 144 A CB -0.342 18.655 19.000 -0.004 0.000 0.818 144 A HN 0.385 nan 8.150 nan 0.000 0.445 145 K N -1.034 119.395 120.400 0.048 0.000 2.057 145 K HA -0.107 4.214 4.320 0.001 0.000 0.206 145 K C 1.810 178.532 176.600 0.204 0.000 1.050 145 K CA 1.227 57.575 56.287 0.101 0.000 0.935 145 K CB -0.717 31.835 32.500 0.087 0.000 0.715 145 K HN 0.585 nan 8.250 nan 0.000 0.439 146 Y N 1.822 122.121 120.300 -0.001 0.000 2.128 146 Y HA -0.178 4.370 4.550 -0.004 0.000 0.284 146 Y C 2.529 178.473 175.900 0.074 0.000 1.154 146 Y CA 1.041 59.182 58.100 0.068 0.000 1.149 146 Y CB -0.529 38.002 38.460 0.118 0.000 0.976 146 Y HN 0.078 nan 8.280 nan 0.000 0.505 147 K N 0.449 120.971 120.400 0.202 0.000 2.026 147 K HA -0.254 4.067 4.320 0.001 0.000 0.208 147 K C 2.183 178.828 176.600 0.075 0.000 1.048 147 K CA 1.700 58.051 56.287 0.108 0.000 0.929 147 K CB -0.223 32.316 32.500 0.066 0.000 0.713 147 K HN 0.394 nan 8.250 nan 0.000 0.439 148 E N 0.672 120.914 120.200 0.070 0.000 2.049 148 E HA -0.231 4.120 4.350 0.001 0.000 0.198 148 E C 1.905 178.529 176.600 0.039 0.000 1.007 148 E CA 1.540 57.968 56.400 0.046 0.000 0.809 148 E CB -0.121 29.605 29.700 0.043 0.000 0.749 148 E HN 0.356 nan 8.360 nan 0.000 0.450 149 L N -0.528 120.724 121.223 0.048 0.000 2.465 149 L HA 0.046 4.387 4.340 0.001 0.000 0.224 149 L C 1.604 178.496 176.870 0.037 0.000 1.145 149 L CA 0.529 55.385 54.840 0.025 0.000 0.834 149 L CB -0.212 41.842 42.059 -0.008 0.000 0.944 149 L HN 0.494 nan 8.230 nan 0.000 0.451 150 G N 0.220 109.052 108.800 0.053 0.000 2.160 150 G HA2 -0.349 3.612 3.960 0.001 0.000 0.251 150 G HA3 -0.349 3.612 3.960 0.001 0.000 0.251 150 G C 0.082 175.006 174.900 0.040 0.000 1.008 150 G CA -0.133 44.988 45.100 0.034 0.000 0.724 150 G HN 0.244 nan 8.290 nan 0.000 0.514 151 F N 1.912 121.798 119.950 -0.106 0.000 2.445 151 F HA 0.612 5.152 4.527 0.021 0.000 0.359 151 F C 0.517 176.258 175.800 -0.098 0.000 1.101 151 F CA -0.454 57.441 58.000 -0.176 0.000 1.177 151 F CB 0.748 39.501 39.000 -0.413 0.000 1.110 151 F HN 0.191 nan 8.300 nan 0.000 0.522 152 Q N 0.000 119.383 119.800 -0.696 0.000 2.315 152 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 152 Q CA 0.000 55.402 55.803 -0.668 0.000 1.022 152 Q CB 0.000 28.556 28.738 -0.303 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481