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 1vow_1_F DATA FIRST_RESID 2 DATA SEQUENCE AQINVIGQNG GRTIELPLPE VNSGVLHEVV TWQLASRRRG TASTRTRAQV DATA SEQUENCE SKTGRKMYGQ KGTGNARHGD RSVPTFVGGG VAFGPKPRSY DYTLPRQVRQ DATA SEQUENCE LGLAMAIASR QEGGKLVAVD GFDIADAKTK NFISWAKQNG LDGTEKVLLV DATA SEQUENCE TDDENTRRAA RNVSWVSVLP VAGVNVYDIL RHDRLVIDAA ALEIVEE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 Q N -0.834 118.968 119.800 0.004 0.000 3.135 3 Q HA -0.169 4.171 4.340 0.000 0.000 0.048 3 Q C -0.514 175.490 176.000 0.008 0.000 1.656 3 Q CA 1.465 57.272 55.803 0.006 0.000 0.292 3 Q CB -1.421 27.321 28.738 0.007 0.000 0.586 3 Q HN 1.579 nan 8.270 nan 0.000 0.322 4 I N -0.599 119.977 120.570 0.009 0.000 2.488 4 I HA 0.778 4.948 4.170 0.000 0.000 0.299 4 I C 0.331 176.460 176.117 0.020 0.000 0.984 4 I CA -0.673 60.634 61.300 0.012 0.000 1.250 4 I CB 1.887 39.892 38.000 0.009 0.000 1.389 4 I HN 0.642 nan 8.210 nan 0.000 0.488 5 N N 2.804 121.520 118.700 0.027 0.000 3.227 5 N HA 0.730 5.470 4.740 0.000 0.000 0.241 5 N C -2.045 173.500 175.510 0.060 0.000 1.480 5 N CA -0.550 52.526 53.050 0.042 0.000 0.886 5 N CB 2.289 40.795 38.487 0.033 0.000 1.406 5 N HN 0.701 nan 8.380 nan 0.000 0.514 6 V N 1.233 121.199 119.914 0.087 0.000 3.204 6 V HA 0.633 4.753 4.120 0.000 0.000 0.298 6 V C -1.279 174.861 176.094 0.077 0.000 1.328 6 V CA -0.683 61.688 62.300 0.117 0.000 1.035 6 V CB 1.535 33.515 31.823 0.262 0.000 1.095 6 V HN 0.801 nan 8.190 nan 0.000 0.442 7 I N 4.272 124.833 120.570 -0.015 0.000 7.863 7 I HA -0.028 4.142 4.170 0.000 0.000 0.126 7 I C 0.810 176.896 176.117 -0.052 0.000 1.842 7 I CA 1.704 62.939 61.300 -0.109 0.000 2.048 7 I CB -1.793 36.114 38.000 -0.156 0.000 3.719 7 I HN 1.675 nan 8.210 nan 0.000 0.172 8 G N 4.663 113.401 108.800 -0.105 0.000 2.539 8 G HA2 -0.133 3.827 3.960 0.000 0.000 0.230 8 G HA3 -0.133 3.827 3.960 0.000 0.000 0.230 8 G C -0.026 174.829 174.900 -0.075 0.000 1.758 8 G CA 0.228 45.282 45.100 -0.077 0.000 1.433 8 G HN 0.632 nan 8.290 nan 0.000 0.494 9 Q N 0.136 119.916 119.800 -0.033 0.000 3.317 9 Q HA 0.602 4.942 4.340 0.000 0.000 0.322 9 Q C -0.435 175.559 176.000 -0.010 0.000 0.945 9 Q CA -0.495 55.292 55.803 -0.026 0.000 0.793 9 Q CB 0.647 29.376 28.738 -0.015 0.000 2.225 9 Q HN 0.754 nan 8.270 nan 0.000 0.392 10 N N -0.949 117.749 118.700 -0.004 0.000 2.976 10 N HA 0.462 5.202 4.740 0.000 0.000 0.249 10 N C -1.312 174.200 175.510 0.003 0.000 1.258 10 N CA 0.073 53.125 53.050 0.003 0.000 0.864 10 N CB 0.971 39.459 38.487 0.002 0.000 1.551 10 N HN 0.659 nan 8.380 nan 0.000 0.607 11 G N 0.763 109.568 108.800 0.007 0.000 2.494 11 G HA2 0.772 4.732 3.960 0.000 0.000 0.308 11 G HA3 0.772 4.732 3.960 0.000 0.000 0.308 11 G C -1.004 173.901 174.900 0.009 0.000 1.263 11 G CA -0.127 44.976 45.100 0.006 0.000 0.840 11 G HN 0.700 nan 8.290 nan 0.000 0.479 12 G N -1.379 107.426 108.800 0.008 0.000 2.249 12 G HA2 0.530 4.490 3.960 0.000 0.000 0.252 12 G HA3 0.530 4.490 3.960 0.000 0.000 0.252 12 G C -0.491 174.413 174.900 0.007 0.000 1.697 12 G CA 0.455 45.561 45.100 0.009 0.000 0.916 12 G HN 1.091 nan 8.290 nan 0.000 0.725 13 R N 0.159 120.663 120.500 0.008 0.000 2.366 13 R HA 0.119 4.460 4.340 0.000 0.000 0.223 13 R C 1.068 177.372 176.300 0.007 0.000 0.861 13 R CA 0.832 56.936 56.100 0.007 0.000 1.226 13 R CB 0.032 30.335 30.300 0.006 0.000 1.693 13 R HN 0.905 nan 8.270 nan 0.000 0.451 14 T N -0.784 113.775 114.554 0.009 0.000 2.860 14 T HA 0.336 4.686 4.350 0.000 0.000 0.299 14 T C 0.728 175.433 174.700 0.009 0.000 1.045 14 T CA -0.178 61.928 62.100 0.010 0.000 1.071 14 T CB 1.642 70.517 68.868 0.012 0.000 0.985 14 T HN 0.201 nan 8.240 nan 0.000 0.537 15 I N -0.724 119.851 120.570 0.009 0.000 3.121 15 I HA 0.354 4.524 4.170 0.000 0.000 0.274 15 I C 0.022 176.144 176.117 0.008 0.000 1.011 15 I CA 0.837 62.142 61.300 0.008 0.000 1.782 15 I CB -0.387 37.617 38.000 0.006 0.000 1.850 15 I HN 1.033 nan 8.210 nan 0.000 0.382 16 E N 0.713 120.918 120.200 0.007 0.000 6.260 16 E HA -0.244 4.106 4.350 0.000 0.000 0.174 16 E C -0.370 176.234 176.600 0.006 0.000 1.475 16 E CA 1.638 58.042 56.400 0.007 0.000 2.515 16 E CB -0.933 28.772 29.700 0.008 0.000 1.897 16 E HN 0.587 nan 8.360 nan 0.000 0.457 17 L N -2.196 119.030 121.223 0.005 0.000 3.339 17 L HA -0.187 4.153 4.340 0.000 0.000 0.610 17 L C -1.869 175.003 176.870 0.003 0.000 1.015 17 L CA 0.282 55.125 54.840 0.004 0.000 1.223 17 L CB -1.434 40.628 42.059 0.006 0.000 1.327 17 L HN 0.440 nan 8.230 nan 0.000 0.716 18 P HA 0.379 nan 4.420 nan 0.000 0.270 18 P C -0.194 177.106 177.300 0.000 0.000 1.223 18 P CA -0.206 62.894 63.100 0.001 0.000 0.785 18 P CB 0.778 32.478 31.700 -0.000 0.000 0.923 19 L N 1.782 123.005 121.223 -0.001 0.000 2.408 19 L HA 0.262 4.602 4.340 0.000 0.000 0.260 19 L C -2.362 174.507 176.870 -0.002 0.000 1.305 19 L CA -1.118 53.721 54.840 -0.001 0.000 0.850 19 L CB 0.860 42.919 42.059 -0.000 0.000 1.004 19 L HN 0.360 nan 8.230 nan 0.000 0.506 20 P HA 0.142 nan 4.420 nan 0.000 0.330 20 P C 0.758 178.055 177.300 -0.004 0.000 1.377 20 P CA -0.137 62.961 63.100 -0.003 0.000 0.793 20 P CB 0.546 32.244 31.700 -0.003 0.000 1.813 21 E N -0.993 119.205 120.200 -0.004 0.000 2.013 21 E HA -0.105 4.245 4.350 0.000 0.000 0.202 21 E C 1.213 177.810 176.600 -0.006 0.000 1.018 21 E CA 1.746 58.143 56.400 -0.005 0.000 0.834 21 E CB -0.428 29.269 29.700 -0.005 0.000 0.770 21 E HN 0.173 nan 8.360 nan 0.000 0.459 22 V N -0.952 118.958 119.914 -0.006 0.000 6.511 22 V HA -0.004 4.116 4.120 0.000 0.000 0.063 22 V C -1.260 174.830 176.094 -0.008 0.000 0.839 22 V CA 0.146 62.442 62.300 -0.007 0.000 0.935 22 V CB 0.258 32.076 31.823 -0.009 0.000 1.655 22 V HN 0.443 nan 8.190 nan 0.000 0.643 23 N N 1.417 120.112 118.700 -0.008 0.000 2.629 23 N HA -0.134 4.606 4.740 0.000 0.000 0.278 23 N C -0.689 174.816 175.510 -0.008 0.000 1.102 23 N CA 1.152 54.197 53.050 -0.008 0.000 0.759 23 N CB -0.913 37.570 38.487 -0.007 0.000 0.911 23 N HN 0.654 nan 8.380 nan 0.000 0.553 24 S N -0.028 115.665 115.700 -0.010 0.000 2.548 24 S HA 0.846 5.316 4.470 0.000 0.000 0.286 24 S C 0.499 175.091 174.600 -0.013 0.000 1.098 24 S CA -0.061 58.133 58.200 -0.010 0.000 0.930 24 S CB 2.169 65.364 63.200 -0.009 0.000 1.070 24 S HN 0.874 nan 8.310 nan 0.000 0.480 25 G N 0.468 109.262 108.800 -0.010 0.000 2.565 25 G HA2 0.025 3.985 3.960 0.000 0.000 0.229 25 G HA3 0.025 3.985 3.960 0.000 0.000 0.229 25 G C -0.652 174.248 174.900 -0.000 0.000 1.242 25 G CA -0.500 44.593 45.100 -0.011 0.000 1.055 25 G HN 0.785 nan 8.290 nan 0.000 0.604 26 V N 1.568 121.486 119.914 0.007 0.000 2.872 26 V HA 0.358 4.478 4.120 0.000 0.000 0.367 26 V C 0.075 176.180 176.094 0.017 0.000 1.343 26 V CA -0.384 61.924 62.300 0.013 0.000 1.219 26 V CB 0.812 32.636 31.823 0.001 0.000 1.308 26 V HN 0.477 nan 8.190 nan 0.000 0.610 27 L N 0.858 122.102 121.223 0.035 0.000 2.502 27 L HA 0.429 4.769 4.340 0.000 0.000 0.249 27 L C 0.607 177.543 176.870 0.110 0.000 1.446 27 L CA 0.469 55.334 54.840 0.042 0.000 0.887 27 L CB 0.068 42.140 42.059 0.022 0.000 1.126 27 L HN 0.445 nan 8.230 nan 0.000 0.509 28 H N -0.391 118.674 119.070 -0.008 0.000 3.058 28 H HA 0.145 4.701 4.556 0.000 0.000 0.258 28 H C 0.435 175.768 175.328 0.008 0.000 1.015 28 H CA 0.203 56.253 56.048 0.003 0.000 1.210 28 H CB 1.182 30.941 29.762 -0.005 0.000 1.481 28 H HN 0.396 nan 8.280 nan 0.000 0.492 29 E N 0.740 120.952 120.200 0.019 0.000 2.494 29 E HA 0.002 4.352 4.350 0.000 0.000 0.193 29 E C 0.699 177.320 176.600 0.034 0.000 1.074 29 E CA 0.025 56.391 56.400 -0.058 0.000 0.867 29 E CB 1.176 30.820 29.700 -0.093 0.000 0.924 29 E HN 0.122 nan 8.360 nan 0.000 0.502 30 V N 0.397 120.362 119.914 0.084 0.000 2.988 30 V HA 0.134 4.254 4.120 0.000 0.000 0.356 30 V C -0.103 176.107 176.094 0.193 0.000 1.380 30 V CA -0.051 62.337 62.300 0.147 0.000 1.184 30 V CB 0.593 32.461 31.823 0.074 0.000 1.204 30 V HN 0.073 nan 8.190 nan 0.000 0.530 31 V N -0.181 119.842 119.914 0.181 0.000 3.172 31 V HA 0.393 4.513 4.120 0.000 0.000 0.343 31 V C 0.988 177.166 176.094 0.140 0.000 1.429 31 V CA 0.797 63.211 62.300 0.191 0.000 1.149 31 V CB 0.349 32.350 31.823 0.296 0.000 1.106 31 V HN 0.550 nan 8.190 nan 0.000 0.526 32 T N -2.573 112.068 114.554 0.145 0.000 3.266 32 T HA -0.029 4.321 4.350 0.000 0.000 0.264 32 T C 0.811 175.635 174.700 0.206 0.000 0.839 32 T CA -0.132 62.045 62.100 0.129 0.000 0.828 32 T CB 0.003 68.894 68.868 0.039 0.000 1.255 32 T HN 0.460 nan 8.240 nan 0.000 0.652 33 W N 2.884 124.211 121.300 0.046 0.000 2.436 33 W HA 0.087 4.747 4.660 0.000 0.000 0.284 33 W C 1.924 178.467 176.519 0.039 0.000 1.225 33 W CA 0.904 58.298 57.345 0.081 0.000 1.271 33 W CB 0.082 29.577 29.460 0.058 0.000 1.114 33 W HN 0.060 nan 8.180 nan 0.000 0.559 34 Q N 0.189 120.111 119.800 0.202 0.000 2.234 34 Q HA -0.073 4.267 4.340 0.000 0.000 0.206 34 Q C 0.706 176.616 176.000 -0.151 0.000 0.980 34 Q CA 1.180 57.004 55.803 0.035 0.000 0.869 34 Q CB -0.438 28.368 28.738 0.114 0.000 0.912 34 Q HN 0.379 nan 8.270 nan 0.000 0.436 35 L N -0.757 120.397 121.223 -0.116 0.000 2.784 35 L HA 0.458 4.798 4.340 0.000 0.000 0.241 35 L C 0.374 177.046 176.870 -0.330 0.000 1.352 35 L CA -0.167 54.535 54.840 -0.230 0.000 0.911 35 L CB 0.677 42.659 42.059 -0.128 0.000 1.227 35 L HN -0.079 nan 8.230 nan 0.000 0.501 36 A N -0.365 122.233 122.820 -0.371 0.000 2.249 36 A HA 0.047 4.367 4.320 0.000 0.000 0.157 36 A C 1.167 178.513 177.584 -0.396 0.000 1.879 36 A CA 0.593 52.484 52.037 -0.244 0.000 1.424 36 A CB 0.195 19.317 19.000 0.203 0.000 1.616 36 A HN 0.332 nan 8.150 nan 0.000 0.377 37 S N -0.665 114.613 115.700 -0.703 0.000 2.602 37 S HA 0.545 5.015 4.470 0.000 0.000 0.240 37 S C 0.255 174.537 174.600 -0.530 0.000 0.992 37 S CA 0.223 57.968 58.200 -0.758 0.000 0.971 37 S CB -0.008 62.261 63.200 -1.553 0.000 0.855 37 S HN 0.489 nan 8.310 nan 0.000 0.481 38 R N 0.211 120.443 120.500 -0.447 0.000 2.937 38 R HA 0.326 4.666 4.340 0.000 0.000 0.195 38 R C -1.477 174.606 176.300 -0.362 0.000 1.522 38 R CA 0.009 55.901 56.100 -0.347 0.000 0.947 38 R CB 0.229 30.331 30.300 -0.329 0.000 1.503 38 R HN 0.266 nan 8.270 nan 0.000 0.491 39 R N 1.091 121.358 120.500 -0.390 0.000 2.633 39 R HA 0.320 4.660 4.340 0.000 0.000 0.255 39 R C -1.676 174.397 176.300 -0.377 0.000 1.106 39 R CA -0.673 55.144 56.100 -0.471 0.000 0.959 39 R CB 1.063 30.849 30.300 -0.857 0.000 1.259 39 R HN 0.246 nan 8.270 nan 0.000 0.453 40 R N 2.400 122.758 120.500 -0.237 0.000 2.287 40 R HA 0.389 4.729 4.340 0.000 0.000 0.327 40 R C -0.181 176.108 176.300 -0.018 0.000 1.109 40 R CA -0.222 55.813 56.100 -0.108 0.000 1.013 40 R CB 1.275 31.530 30.300 -0.075 0.000 1.126 40 R HN 0.779 nan 8.270 nan 0.000 0.503 41 G N -0.043 108.809 108.800 0.086 0.000 2.476 41 G HA2 0.244 4.204 3.960 0.000 0.000 0.269 41 G HA3 0.244 4.204 3.960 0.000 0.000 0.269 41 G C 0.624 175.569 174.900 0.076 0.000 1.195 41 G CA 0.157 45.377 45.100 0.199 0.000 0.843 41 G HN 0.501 nan 8.290 nan 0.000 0.545 42 T N -0.760 113.827 114.554 0.055 0.000 3.647 42 T HA 0.444 4.794 4.350 0.000 0.000 0.301 42 T C 1.168 175.871 174.700 0.006 0.000 0.876 42 T CA 1.795 63.907 62.100 0.020 0.000 1.051 42 T CB -1.009 67.866 68.868 0.012 0.000 1.154 42 T HN 2.526 nan 8.240 nan 0.000 0.547 43 A N 0.850 123.676 122.820 0.011 0.000 6.343 43 A HA -0.135 4.185 4.320 0.000 0.000 0.266 43 A C 1.292 178.870 177.584 -0.011 0.000 2.062 43 A CA 1.213 53.247 52.037 -0.004 0.000 0.719 43 A CB -1.730 17.256 19.000 -0.023 0.000 1.093 43 A HN 1.038 nan 8.150 nan 0.000 0.380 44 S N -0.116 115.573 115.700 -0.019 0.000 2.522 44 S HA 0.294 4.764 4.470 0.000 0.000 0.227 44 S C 0.638 175.224 174.600 -0.023 0.000 0.986 44 S CA 1.349 59.539 58.200 -0.018 0.000 0.929 44 S CB -0.440 62.748 63.200 -0.020 0.000 0.769 44 S HN 1.980 nan 8.310 nan 0.000 0.529 45 T N 2.149 116.684 114.554 -0.031 0.000 2.183 45 T HA -0.181 4.169 4.350 0.000 0.000 0.552 45 T C -0.390 174.288 174.700 -0.037 0.000 0.866 45 T CA 0.466 62.546 62.100 -0.034 0.000 2.936 45 T CB -0.727 68.128 68.868 -0.022 0.000 1.770 45 T HN 0.459 nan 8.240 nan 0.000 0.456 46 R N 1.548 122.015 120.500 -0.055 0.000 2.523 46 R HA 0.606 4.946 4.340 0.000 0.000 0.278 46 R C 0.200 176.450 176.300 -0.083 0.000 1.150 46 R CA -0.042 56.026 56.100 -0.053 0.000 0.987 46 R CB 1.172 31.443 30.300 -0.049 0.000 1.232 46 R HN 0.408 nan 8.270 nan 0.000 0.424 47 T N 1.591 116.115 114.554 -0.050 0.000 3.286 47 T HA 0.220 4.570 4.350 0.000 0.000 0.271 47 T C -0.068 174.648 174.700 0.026 0.000 0.847 47 T CA -0.426 61.650 62.100 -0.040 0.000 0.826 47 T CB 0.110 68.950 68.868 -0.047 0.000 1.250 47 T HN 0.351 nan 8.240 nan 0.000 0.686 48 R N 1.410 121.918 120.500 0.012 0.000 2.623 48 R HA 0.528 4.868 4.340 0.000 0.000 0.271 48 R C 1.008 177.328 176.300 0.033 0.000 1.043 48 R CA 0.392 56.504 56.100 0.020 0.000 1.083 48 R CB 0.389 30.693 30.300 0.006 0.000 0.974 48 R HN 0.284 nan 8.270 nan 0.000 0.436 49 A N 2.575 125.416 122.820 0.036 0.000 2.348 49 A HA -0.020 4.300 4.320 0.000 0.000 0.224 49 A C 0.581 178.175 177.584 0.017 0.000 1.227 49 A CA 0.137 52.196 52.037 0.037 0.000 0.885 49 A CB 0.164 19.189 19.000 0.041 0.000 0.933 49 A HN 0.815 nan 8.150 nan 0.000 0.506 50 Q N -1.120 118.685 119.800 0.008 0.000 2.303 50 Q HA 0.313 4.653 4.340 0.000 0.000 0.303 50 Q C 0.259 176.254 176.000 -0.008 0.000 0.831 50 Q CA 0.088 55.889 55.803 -0.004 0.000 1.066 50 Q CB -0.442 28.294 28.738 -0.003 0.000 1.354 50 Q HN 0.072 nan 8.270 nan 0.000 0.394 51 V N 0.070 119.981 119.914 -0.007 0.000 2.469 51 V HA -0.281 3.839 4.120 0.000 0.000 0.251 51 V C 2.084 178.168 176.094 -0.017 0.000 1.064 51 V CA 2.678 64.973 62.300 -0.009 0.000 1.066 51 V CB 0.288 32.106 31.823 -0.008 0.000 0.667 51 V HN 0.710 nan 8.190 nan 0.000 0.461 52 S N -0.164 115.520 115.700 -0.026 0.000 2.365 52 S HA -0.246 4.224 4.470 0.000 0.000 0.225 52 S C 1.165 175.743 174.600 -0.036 0.000 1.039 52 S CA 1.742 59.918 58.200 -0.039 0.000 1.033 52 S CB -0.397 62.765 63.200 -0.064 0.000 0.887 52 S HN 0.817 nan 8.310 nan 0.000 0.447 53 K N 0.900 121.282 120.400 -0.030 0.000 5.829 53 K HA -0.115 4.205 4.320 0.000 0.000 0.459 53 K C -0.486 176.096 176.600 -0.030 0.000 1.139 53 K CA 1.042 57.314 56.287 -0.024 0.000 1.349 53 K CB -1.608 30.882 32.500 -0.018 0.000 1.801 53 K HN 0.468 nan 8.250 nan 0.000 0.385 54 T N 0.970 115.505 114.554 -0.033 0.000 2.654 54 T HA 0.791 5.141 4.350 0.000 0.000 0.289 54 T C 0.544 175.230 174.700 -0.023 0.000 1.062 54 T CA -0.180 61.899 62.100 -0.034 0.000 1.041 54 T CB 0.891 69.724 68.868 -0.058 0.000 1.417 54 T HN 0.636 nan 8.240 nan 0.000 0.510 55 G N 0.488 109.277 108.800 -0.018 0.000 2.590 55 G HA2 0.519 4.479 3.960 0.000 0.000 0.276 55 G HA3 0.519 4.479 3.960 0.000 0.000 0.276 55 G C -0.470 174.429 174.900 -0.002 0.000 1.337 55 G CA -0.027 45.069 45.100 -0.006 0.000 1.030 55 G HN 0.782 nan 8.290 nan 0.000 0.534 56 R N -1.818 118.687 120.500 0.007 0.000 3.150 56 R HA 0.617 4.957 4.340 0.000 0.000 0.236 56 R C -0.223 176.093 176.300 0.027 0.000 1.469 56 R CA -0.904 55.204 56.100 0.014 0.000 1.045 56 R CB 0.464 30.770 30.300 0.010 0.000 1.481 56 R HN 0.479 nan 8.270 nan 0.000 0.506 57 K N -0.866 119.553 120.400 0.032 0.000 0.841 57 K HA -0.217 4.103 4.320 0.000 0.000 0.809 57 K C -0.708 175.937 176.600 0.075 0.000 2.059 57 K CA 0.790 57.101 56.287 0.041 0.000 1.442 57 K CB -0.658 31.856 32.500 0.023 0.000 2.678 57 K HN 0.561 nan 8.250 nan 0.000 0.259 58 M N -2.190 117.465 119.600 0.091 0.000 3.643 58 M HA 0.303 4.783 4.480 0.000 0.000 0.321 58 M C -0.714 175.677 176.300 0.153 0.000 1.394 58 M CA -0.545 54.861 55.300 0.176 0.000 0.893 58 M CB 0.663 33.403 32.600 0.233 0.000 1.901 58 M HN 0.496 nan 8.290 nan 0.000 0.513 59 Y N -0.040 120.252 120.300 -0.013 0.000 2.837 59 Y HA 0.436 4.986 4.550 0.000 0.000 0.498 59 Y C 1.360 177.187 175.900 -0.121 0.000 1.430 59 Y CA 1.111 59.139 58.100 -0.120 0.000 2.159 59 Y CB -0.177 38.103 38.460 -0.300 0.000 1.806 59 Y HN 0.649 nan 8.280 nan 0.000 0.672 60 G N 0.318 109.156 108.800 0.063 0.000 2.915 60 G HA2 0.213 4.173 3.960 0.000 0.000 0.298 60 G HA3 0.213 4.173 3.960 0.000 0.000 0.298 60 G C 0.365 175.257 174.900 -0.012 0.000 0.837 60 G CA -0.345 44.760 45.100 0.008 0.000 1.752 60 G HN 0.467 nan 8.290 nan 0.000 0.526 61 Q N 0.701 120.513 119.800 0.019 0.000 2.217 61 Q HA -0.124 4.216 4.340 0.000 0.000 0.209 61 Q C 1.085 177.112 176.000 0.044 0.000 0.988 61 Q CA 1.367 57.203 55.803 0.056 0.000 0.878 61 Q CB 0.135 28.922 28.738 0.081 0.000 0.909 61 Q HN 0.331 nan 8.270 nan 0.000 0.424 62 K N 0.108 120.524 120.400 0.027 0.000 2.682 62 K HA 0.592 4.912 4.320 0.000 0.000 0.189 62 K C -0.391 176.217 176.600 0.015 0.000 1.062 62 K CA 0.133 56.434 56.287 0.023 0.000 0.997 62 K CB 0.942 33.455 32.500 0.021 0.000 1.405 62 K HN 0.162 nan 8.250 nan 0.000 0.588 63 G N -1.023 107.785 108.800 0.013 0.000 2.488 63 G HA2 0.351 4.311 3.960 0.000 0.000 0.301 63 G HA3 0.351 4.311 3.960 0.000 0.000 0.301 63 G C 0.001 174.907 174.900 0.010 0.000 1.339 63 G CA 0.110 45.216 45.100 0.010 0.000 0.803 63 G HN 0.072 nan 8.290 nan 0.000 0.482 64 T N -0.792 113.769 114.554 0.012 0.000 13.199 64 T HA -0.286 4.064 4.350 0.000 0.000 0.419 64 T C 1.438 176.144 174.700 0.011 0.000 1.441 64 T CA 2.848 64.955 62.100 0.012 0.000 2.362 64 T CB -1.473 67.404 68.868 0.014 0.000 2.811 64 T HN 2.224 nan 8.240 nan 0.000 0.634 65 G N 1.436 110.242 108.800 0.010 0.000 4.729 65 G HA2 0.542 4.502 3.960 0.000 0.000 0.258 65 G HA3 0.542 4.502 3.960 0.000 0.000 0.258 65 G C -0.381 174.534 174.900 0.025 0.000 1.188 65 G CA 0.203 45.312 45.100 0.014 0.000 0.866 65 G HN 0.825 nan 8.290 nan 0.000 0.562 66 N N -0.168 118.549 118.700 0.028 0.000 2.568 66 N HA -0.247 4.493 4.740 0.000 0.000 0.277 66 N C 1.566 177.122 175.510 0.076 0.000 1.200 66 N CA 0.021 53.096 53.050 0.042 0.000 0.702 66 N CB -0.157 38.350 38.487 0.034 0.000 0.889 66 N HN 0.599 nan 8.380 nan 0.000 0.546 67 A N 2.405 125.280 122.820 0.091 0.000 1.851 67 A HA -0.108 4.212 4.320 0.000 0.000 0.216 67 A C 1.534 179.360 177.584 0.402 0.000 1.195 67 A CA 2.114 54.281 52.037 0.217 0.000 0.622 67 A CB -0.191 18.829 19.000 0.034 0.000 0.831 67 A HN 0.788 nan 8.150 nan 0.000 0.444 68 R N -1.415 119.221 120.500 0.227 0.000 3.336 68 R HA -0.183 4.157 4.340 0.000 0.000 0.260 68 R C -0.167 176.212 176.300 0.132 0.000 1.032 68 R CA 1.269 57.449 56.100 0.134 0.000 0.693 68 R CB -2.578 27.761 30.300 0.065 0.000 1.134 68 R HN 0.839 nan 8.270 nan 0.000 0.433 69 H N -0.800 118.294 119.070 0.040 0.000 4.026 69 H HA 0.577 5.133 4.556 0.000 0.000 0.141 69 H C 0.843 176.200 175.328 0.049 0.000 1.513 69 H CA 0.642 56.721 56.048 0.052 0.000 1.514 69 H CB -0.100 29.706 29.762 0.073 0.000 1.208 69 H HN 0.410 nan 8.280 nan 0.000 0.549 70 G N 2.124 111.058 108.800 0.223 0.000 2.487 70 G HA2 -0.130 3.830 3.960 0.000 0.000 0.243 70 G HA3 -0.130 3.830 3.960 0.000 0.000 0.243 70 G C -0.358 174.588 174.900 0.075 0.000 0.918 70 G CA 0.940 46.111 45.100 0.118 0.000 1.260 70 G HN 1.138 nan 8.290 nan 0.000 0.408 71 D N -1.115 119.329 120.400 0.074 0.000 4.413 71 D HA -0.265 4.375 4.640 0.000 0.000 0.301 71 D C 0.122 176.421 176.300 -0.002 0.000 2.385 71 D CA 1.215 55.233 54.000 0.030 0.000 1.073 71 D CB -0.135 40.674 40.800 0.015 0.000 1.107 71 D HN 1.126 nan 8.370 nan 0.000 1.283 72 R N 0.004 120.483 120.500 -0.036 0.000 2.352 72 R HA 0.496 4.836 4.340 0.000 0.000 0.304 72 R C -0.721 175.556 176.300 -0.039 0.000 1.104 72 R CA -0.238 55.826 56.100 -0.060 0.000 0.991 72 R CB 0.673 30.880 30.300 -0.155 0.000 1.140 72 R HN 0.439 nan 8.270 nan 0.000 0.540 73 S N 3.198 118.890 115.700 -0.013 0.000 2.846 73 S HA 0.153 4.623 4.470 0.000 0.000 0.249 73 S C -0.332 174.274 174.600 0.009 0.000 1.028 73 S CA -0.292 57.906 58.200 -0.003 0.000 1.043 73 S CB 0.356 63.557 63.200 0.002 0.000 0.990 73 S HN 0.411 nan 8.310 nan 0.000 0.564 74 V N -0.480 119.443 119.914 0.015 0.000 2.864 74 V HA 0.729 4.849 4.120 0.000 0.000 0.314 74 V C -2.883 173.235 176.094 0.041 0.000 1.073 74 V CA -2.489 59.827 62.300 0.026 0.000 0.956 74 V CB 1.063 32.901 31.823 0.023 0.000 1.023 74 V HN -0.070 nan 8.190 nan 0.000 0.435 75 P HA 0.260 nan 4.420 nan 0.000 0.249 75 P C 0.356 177.687 177.300 0.051 0.000 1.686 75 P CA 0.482 63.612 63.100 0.049 0.000 0.873 75 P CB -0.001 31.727 31.700 0.047 0.000 1.828 76 T N -1.585 113.009 114.554 0.066 0.000 3.391 76 T HA 0.121 4.471 4.350 0.000 0.000 0.233 76 T C 0.346 175.106 174.700 0.099 0.000 0.960 76 T CA -0.221 61.914 62.100 0.058 0.000 1.342 76 T CB -0.683 68.210 68.868 0.041 0.000 1.124 76 T HN 0.042 nan 8.240 nan 0.000 0.396 77 F N 3.521 123.449 119.950 -0.037 0.000 2.612 77 F HA 0.203 4.730 4.527 0.000 0.000 0.389 77 F C 0.332 176.118 175.800 -0.024 0.000 1.055 77 F CA -0.405 57.572 58.000 -0.038 0.000 1.232 77 F CB 0.521 39.493 39.000 -0.046 0.000 1.044 77 F HN -0.085 nan 8.300 nan 0.000 0.560 78 V N 7.416 127.454 119.914 0.206 0.000 2.470 78 V HA 0.503 4.623 4.120 0.000 0.000 0.276 78 V C 0.465 176.758 176.094 0.331 0.000 1.040 78 V CA 0.929 63.333 62.300 0.174 0.000 1.008 78 V CB 0.376 32.205 31.823 0.009 0.000 0.990 78 V HN 1.068 nan 8.190 nan 0.000 0.477 79 G N 3.637 112.557 108.800 0.200 0.000 2.276 79 G HA2 0.091 4.051 3.960 0.000 0.000 0.177 79 G HA3 0.091 4.051 3.960 0.000 0.000 0.177 79 G C 0.188 175.126 174.900 0.063 0.000 1.017 79 G CA 0.009 45.194 45.100 0.142 0.000 0.750 79 G HN 1.441 nan 8.290 nan 0.000 0.506 80 G N -0.911 107.924 108.800 0.057 0.000 3.253 80 G HA2 0.853 4.813 3.960 0.000 0.000 0.175 80 G HA3 0.853 4.813 3.960 0.000 0.000 0.175 80 G C 0.474 175.386 174.900 0.019 0.000 1.098 80 G CA 0.528 45.636 45.100 0.015 0.000 0.790 80 G HN 1.167 nan 8.290 nan 0.000 0.648 81 G N -1.833 106.975 108.800 0.015 0.000 3.211 81 G HA2 0.552 4.512 3.960 0.000 0.000 0.167 81 G HA3 0.552 4.512 3.960 0.000 0.000 0.167 81 G C 0.265 175.181 174.900 0.027 0.000 1.212 81 G CA 0.811 45.921 45.100 0.016 0.000 0.928 81 G HN 1.529 nan 8.290 nan 0.000 0.607 82 V N -4.249 115.683 119.914 0.030 0.000 3.432 82 V HA 0.637 4.757 4.120 0.000 0.000 0.290 82 V C 0.619 176.759 176.094 0.078 0.000 1.591 82 V CA 0.712 63.041 62.300 0.049 0.000 1.069 82 V CB -0.529 31.322 31.823 0.047 0.000 0.892 82 V HN 2.477 nan 8.190 nan 0.000 0.436 83 A N 1.067 123.929 122.820 0.070 0.000 2.431 83 A HA 0.225 4.545 4.320 0.000 0.000 0.685 83 A C -0.075 177.644 177.584 0.225 0.000 0.140 83 A CA 0.305 52.409 52.037 0.111 0.000 0.038 83 A CB -1.807 17.252 19.000 0.098 0.000 3.966 83 A HN 2.345 nan 8.150 nan 0.000 0.547 84 F N 0.093 120.040 119.950 -0.004 0.000 2.117 84 F HA 0.310 4.837 4.527 0.000 0.000 0.487 84 F C 0.769 176.566 175.800 -0.005 0.000 1.253 84 F CA 2.162 60.159 58.000 -0.005 0.000 1.564 84 F CB -0.778 38.219 39.000 -0.005 0.000 2.518 84 F HN 2.935 nan 8.300 nan 0.000 0.723 85 G N 3.668 111.935 108.800 -0.889 0.000 2.398 85 G HA2 0.389 4.349 3.960 0.000 0.000 0.251 85 G HA3 0.389 4.349 3.960 0.000 0.000 0.251 85 G C -3.393 171.250 174.900 -0.427 0.000 1.277 85 G CA -0.377 44.264 45.100 -0.765 0.000 0.927 85 G HN 0.595 nan 8.290 nan 0.000 0.477 86 P HA 0.310 nan 4.420 nan 0.000 0.263 86 P C -0.556 176.676 177.300 -0.112 0.000 1.276 86 P CA 0.397 63.400 63.100 -0.162 0.000 0.986 86 P CB 0.421 32.051 31.700 -0.117 0.000 1.105 87 K N 5.825 126.164 120.400 -0.100 0.000 2.172 87 K HA 0.314 4.634 4.320 0.000 0.000 0.276 87 K C -1.617 174.952 176.600 -0.050 0.000 1.013 87 K CA -1.809 54.440 56.287 -0.063 0.000 0.913 87 K CB 0.297 32.767 32.500 -0.050 0.000 1.055 87 K HN 0.025 nan 8.250 nan 0.000 0.461 88 P HA -0.366 nan 4.420 nan 0.000 0.227 88 P C -1.107 176.187 177.300 -0.010 0.000 0.926 88 P CA 1.965 65.056 63.100 -0.016 0.000 1.077 88 P CB -0.166 31.527 31.700 -0.012 0.000 0.699 89 R N -4.374 116.110 120.500 -0.027 0.000 1.008 89 R HA -0.070 4.270 4.340 0.000 0.000 0.429 89 R C 0.247 176.561 176.300 0.024 0.000 1.364 89 R CA 0.549 56.620 56.100 -0.048 0.000 1.225 89 R CB -1.868 28.360 30.300 -0.119 0.000 3.501 89 R HN 0.207 nan 8.270 nan 0.000 0.510 90 S N 1.805 117.513 115.700 0.012 0.000 2.701 90 S HA 0.233 4.703 4.470 0.000 0.000 0.242 90 S C -0.984 173.713 174.600 0.161 0.000 1.025 90 S CA -0.222 58.027 58.200 0.081 0.000 1.016 90 S CB 0.191 63.396 63.200 0.008 0.000 0.977 90 S HN 0.473 nan 8.310 nan 0.000 0.546 91 Y N 1.600 121.803 120.300 -0.161 0.000 2.696 91 Y HA -0.166 4.384 4.550 0.000 0.000 0.063 91 Y C -0.960 174.739 175.900 -0.335 0.000 1.857 91 Y CA 0.075 58.030 58.100 -0.243 0.000 1.264 91 Y CB -1.283 37.103 38.460 -0.123 0.000 1.915 91 Y HN 0.249 nan 8.280 nan 0.000 0.285 92 D N 3.986 124.084 120.400 -0.502 0.000 2.479 92 D HA 0.425 5.065 4.640 0.000 0.000 0.247 92 D C -0.699 175.299 176.300 -0.502 0.000 1.119 92 D CA -0.091 53.675 54.000 -0.389 0.000 0.922 92 D CB 0.127 40.776 40.800 -0.252 0.000 1.014 92 D HN 0.240 nan 8.370 nan 0.000 0.510 93 Y N -0.734 119.666 120.300 0.166 0.000 2.553 93 Y HA 0.341 4.891 4.550 0.000 0.000 0.347 93 Y C 1.365 177.477 175.900 0.353 0.000 1.019 93 Y CA -1.036 57.201 58.100 0.228 0.000 1.032 93 Y CB 1.884 40.516 38.460 0.287 0.000 1.284 93 Y HN -0.096 nan 8.280 nan 0.000 0.466 94 T N 0.878 115.688 114.554 0.427 0.000 3.026 94 T HA 0.165 4.515 4.350 0.000 0.000 0.245 94 T C -0.201 174.523 174.700 0.040 0.000 1.004 94 T CA -0.049 62.258 62.100 0.345 0.000 1.069 94 T CB 0.162 69.133 68.868 0.172 0.000 1.005 94 T HN 0.618 nan 8.240 nan 0.000 0.472 95 L N 1.567 122.717 121.223 -0.120 0.000 2.619 95 L HA -0.076 4.264 4.340 0.000 0.000 0.533 95 L C -2.881 173.809 176.870 -0.300 0.000 1.002 95 L CA -0.897 53.704 54.840 -0.398 0.000 1.266 95 L CB -0.494 40.893 42.059 -1.120 0.000 1.549 95 L HN 0.078 nan 8.230 nan 0.000 0.778 96 P HA 0.017 nan 4.420 nan 0.000 0.261 96 P C 0.047 177.252 177.300 -0.158 0.000 1.173 96 P CA 0.027 63.049 63.100 -0.129 0.000 0.760 96 P CB 0.463 32.107 31.700 -0.093 0.000 0.783 97 R N 2.389 122.823 120.500 -0.109 0.000 2.313 97 R HA -0.050 4.290 4.340 0.000 0.000 0.199 97 R C 1.629 177.888 176.300 -0.070 0.000 0.958 97 R CA 0.551 56.592 56.100 -0.097 0.000 1.047 97 R CB -0.113 30.156 30.300 -0.052 0.000 0.955 97 R HN 0.624 nan 8.270 nan 0.000 0.481 98 Q N 0.941 120.704 119.800 -0.062 0.000 1.937 98 Q HA 0.003 4.343 4.340 0.000 0.000 0.198 98 Q C 0.119 176.090 176.000 -0.048 0.000 0.977 98 Q CA 0.841 56.618 55.803 -0.043 0.000 0.836 98 Q CB 0.125 28.842 28.738 -0.034 0.000 0.899 98 Q HN -0.011 nan 8.270 nan 0.000 0.437 99 V N 3.223 123.103 119.914 -0.056 0.000 2.442 99 V HA -0.049 4.071 4.120 0.000 0.000 0.272 99 V C 1.173 177.228 176.094 -0.065 0.000 0.989 99 V CA 1.308 63.577 62.300 -0.052 0.000 1.123 99 V CB -0.153 31.639 31.823 -0.052 0.000 1.008 99 V HN 0.487 nan 8.190 nan 0.000 0.469 100 R N 3.049 123.522 120.500 -0.045 0.000 2.843 100 R HA 0.064 4.404 4.340 0.000 0.000 0.045 100 R C 0.697 176.989 176.300 -0.014 0.000 0.808 100 R CA -0.210 55.867 56.100 -0.040 0.000 2.872 100 R CB 0.243 30.508 30.300 -0.058 0.000 1.270 100 R HN 0.584 nan 8.270 nan 0.000 0.510 101 Q N 1.565 121.358 119.800 -0.011 0.000 2.412 101 Q HA 0.288 4.628 4.340 0.000 0.000 0.298 101 Q C 0.535 176.534 176.000 -0.001 0.000 0.938 101 Q CA 0.212 56.015 55.803 -0.000 0.000 0.968 101 Q CB 0.983 29.722 28.738 0.002 0.000 1.187 101 Q HN 0.415 nan 8.270 nan 0.000 0.421 102 L N -3.719 117.502 121.223 -0.003 0.000 3.003 102 L HA 0.117 4.457 4.340 0.000 0.000 0.335 102 L C 1.547 178.414 176.870 -0.004 0.000 1.038 102 L CA 0.491 55.330 54.840 -0.003 0.000 1.555 102 L CB -0.398 41.658 42.059 -0.006 0.000 2.586 102 L HN 0.329 nan 8.230 nan 0.000 0.563 103 G N 1.090 109.885 108.800 -0.008 0.000 2.432 103 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 103 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 103 G C 1.272 176.172 174.900 0.000 0.000 1.135 103 G CA 0.910 46.006 45.100 -0.008 0.000 0.767 103 G HN 0.214 nan 8.290 nan 0.000 0.550 104 L N 1.174 122.400 121.223 0.004 0.000 2.056 104 L HA 0.079 4.419 4.340 0.000 0.000 0.207 104 L C 3.115 179.990 176.870 0.008 0.000 1.078 104 L CA 2.090 56.937 54.840 0.011 0.000 0.749 104 L CB -1.185 40.885 42.059 0.018 0.000 0.901 104 L HN 0.316 nan 8.230 nan 0.000 0.433 105 A N -0.775 122.049 122.820 0.006 0.000 1.972 105 A HA -0.216 4.104 4.320 0.000 0.000 0.219 105 A C 2.048 179.633 177.584 0.002 0.000 1.169 105 A CA 1.570 53.610 52.037 0.005 0.000 0.635 105 A CB -0.338 18.664 19.000 0.003 0.000 0.810 105 A HN 0.432 nan 8.150 nan 0.000 0.446 106 M N -0.678 118.921 119.600 -0.000 0.000 2.476 106 M HA 0.073 4.553 4.480 0.000 0.000 0.262 106 M C 1.950 178.248 176.300 -0.003 0.000 1.079 106 M CA 1.011 56.310 55.300 -0.002 0.000 1.104 106 M CB -1.305 31.293 32.600 -0.004 0.000 1.409 106 M HN 0.436 nan 8.290 nan 0.000 0.467 107 A N -0.020 122.799 122.820 -0.001 0.000 2.327 107 A HA 0.196 4.516 4.320 0.000 0.000 0.228 107 A C 1.282 178.865 177.584 -0.002 0.000 1.275 107 A CA 0.317 52.353 52.037 -0.002 0.000 0.875 107 A CB -0.457 18.544 19.000 0.002 0.000 0.925 107 A HN 0.349 nan 8.150 nan 0.000 0.493 108 I N -1.643 118.926 120.570 -0.001 0.000 4.102 108 I HA 0.196 4.366 4.170 0.000 0.000 0.325 108 I C 1.841 177.956 176.117 -0.003 0.000 1.471 108 I CA 0.504 61.804 61.300 -0.001 0.000 1.133 108 I CB -1.142 36.859 38.000 0.003 0.000 1.184 108 I HN 0.213 nan 8.210 nan 0.000 0.451 109 A N 1.442 124.260 122.820 -0.005 0.000 1.837 109 A HA -0.152 4.168 4.320 0.000 0.000 0.216 109 A C 2.148 179.728 177.584 -0.007 0.000 1.210 109 A CA 2.397 54.431 52.037 -0.006 0.000 0.632 109 A CB -0.587 18.408 19.000 -0.008 0.000 0.843 109 A HN 0.362 nan 8.150 nan 0.000 0.448 110 S N -1.858 113.837 115.700 -0.009 0.000 2.539 110 S HA 0.172 4.642 4.470 0.000 0.000 0.221 110 S C 1.482 176.076 174.600 -0.010 0.000 0.987 110 S CA 0.118 58.312 58.200 -0.010 0.000 0.929 110 S CB 0.193 63.386 63.200 -0.012 0.000 0.832 110 S HN 0.494 nan 8.310 nan 0.000 0.492 111 R N 1.654 122.149 120.500 -0.009 0.000 2.310 111 R HA 0.178 4.518 4.340 0.000 0.000 0.202 111 R C 1.961 178.257 176.300 -0.006 0.000 0.933 111 R CA 0.323 56.417 56.100 -0.009 0.000 1.054 111 R CB -0.213 30.082 30.300 -0.009 0.000 0.985 111 R HN 0.164 nan 8.270 nan 0.000 0.489 112 Q N 0.765 120.562 119.800 -0.005 0.000 2.181 112 Q HA -0.211 4.129 4.340 0.000 0.000 0.205 112 Q C 1.474 177.471 176.000 -0.005 0.000 0.980 112 Q CA 2.014 57.815 55.803 -0.003 0.000 0.862 112 Q CB -0.109 28.627 28.738 -0.003 0.000 0.905 112 Q HN 0.325 nan 8.270 nan 0.000 0.429 113 E N -0.210 119.986 120.200 -0.007 0.000 2.209 113 E HA -0.030 4.320 4.350 0.000 0.000 0.196 113 E C 0.198 176.792 176.600 -0.010 0.000 0.993 113 E CA 0.857 57.251 56.400 -0.010 0.000 0.819 113 E CB -0.853 28.839 29.700 -0.012 0.000 0.745 113 E HN 0.443 nan 8.360 nan 0.000 0.477 114 G N 0.090 108.885 108.800 -0.009 0.000 2.265 114 G HA2 0.247 4.207 3.960 0.000 0.000 0.240 114 G HA3 0.247 4.207 3.960 0.000 0.000 0.240 114 G C 0.381 175.277 174.900 -0.006 0.000 1.270 114 G CA 0.008 45.103 45.100 -0.008 0.000 0.901 114 G HN 0.316 nan 8.290 nan 0.000 0.507 115 G N 1.273 110.067 108.800 -0.010 0.000 2.305 115 G HA2 0.476 4.436 3.960 0.000 0.000 0.243 115 G HA3 0.476 4.436 3.960 0.000 0.000 0.243 115 G C -0.123 174.777 174.900 0.000 0.000 1.288 115 G CA -0.040 45.054 45.100 -0.009 0.000 0.901 115 G HN 0.846 nan 8.290 nan 0.000 0.516 116 K N 1.175 121.579 120.400 0.006 0.000 2.562 116 K HA 0.756 5.076 4.320 0.000 0.000 0.267 116 K C -0.380 176.232 176.600 0.021 0.000 0.938 116 K CA -0.903 55.393 56.287 0.015 0.000 0.840 116 K CB 1.595 34.104 32.500 0.015 0.000 1.390 116 K HN 0.825 nan 8.250 nan 0.000 0.428 117 L N -2.249 118.992 121.223 0.030 0.000 2.966 117 L HA 0.768 5.108 4.340 0.000 0.000 0.290 117 L C -1.498 175.398 176.870 0.043 0.000 0.933 117 L CA -1.240 53.621 54.840 0.036 0.000 1.053 117 L CB 1.142 43.227 42.059 0.044 0.000 1.631 117 L HN 0.456 nan 8.230 nan 0.000 0.350 118 V N 0.568 120.510 119.914 0.047 0.000 2.531 118 V HA 0.994 5.114 4.120 0.000 0.000 0.301 118 V C -0.383 175.746 176.094 0.059 0.000 1.034 118 V CA 0.657 62.986 62.300 0.048 0.000 0.865 118 V CB 1.114 32.959 31.823 0.037 0.000 0.995 118 V HN 1.407 nan 8.190 nan 0.000 0.424 119 A N 4.905 127.764 122.820 0.065 0.000 2.564 119 A HA 0.869 5.189 4.320 0.000 0.000 0.291 119 A C -1.770 175.856 177.584 0.070 0.000 1.102 119 A CA -0.426 51.653 52.037 0.070 0.000 0.660 119 A CB 2.025 21.084 19.000 0.099 0.000 1.283 119 A HN 1.291 nan 8.150 nan 0.000 0.430 120 V N 2.518 122.474 119.914 0.069 0.000 2.462 120 V HA 0.398 4.518 4.120 0.000 0.000 0.288 120 V C 0.308 176.451 176.094 0.080 0.000 1.020 120 V CA 0.204 62.549 62.300 0.075 0.000 0.857 120 V CB 0.548 32.416 31.823 0.076 0.000 1.013 120 V HN 1.324 nan 8.190 nan 0.000 0.431 121 D N 4.343 124.816 120.400 0.121 0.000 4.002 121 D HA -0.234 4.406 4.640 0.000 0.000 0.429 121 D C 0.757 177.112 176.300 0.092 0.000 0.498 121 D CA 2.254 56.394 54.000 0.234 0.000 1.251 121 D CB -0.974 40.047 40.800 0.368 0.000 0.472 121 D HN 1.247 nan 8.370 nan 0.000 0.263 122 G N -3.107 105.814 108.800 0.201 0.000 2.755 122 G HA2 0.478 4.438 3.960 0.000 0.000 0.297 122 G HA3 0.478 4.438 3.960 0.000 0.000 0.297 122 G C -0.939 174.015 174.900 0.090 0.000 1.441 122 G CA -0.331 44.770 45.100 0.002 0.000 0.964 122 G HN 0.230 nan 8.290 nan 0.000 0.540 123 F N 0.902 120.757 119.950 -0.158 0.000 2.553 123 F HA 0.294 4.821 4.527 0.000 0.000 0.282 123 F C 1.589 177.340 175.800 -0.080 0.000 1.089 123 F CA 0.174 58.115 58.000 -0.097 0.000 1.411 123 F CB 0.838 39.764 39.000 -0.122 0.000 1.125 123 F HN 0.430 nan 8.300 nan 0.000 0.610 124 D N 1.152 121.627 120.400 0.124 0.000 2.494 124 D HA 0.093 4.733 4.640 0.000 0.000 0.249 124 D C -0.164 176.188 176.300 0.086 0.000 1.223 124 D CA 0.419 54.468 54.000 0.082 0.000 0.865 124 D CB -0.523 40.273 40.800 -0.007 0.000 0.974 124 D HN 0.148 nan 8.370 nan 0.000 0.491 125 I N -1.243 119.386 120.570 0.099 0.000 3.466 125 I HA 0.600 4.770 4.170 0.000 0.000 0.311 125 I C 0.211 176.335 176.117 0.013 0.000 1.155 125 I CA -0.768 60.590 61.300 0.096 0.000 0.959 125 I CB 1.503 39.635 38.000 0.220 0.000 1.332 125 I HN -0.138 nan 8.210 nan 0.000 0.483 126 A N 0.690 123.494 122.820 -0.025 0.000 2.538 126 A HA 0.349 4.669 4.320 0.000 0.000 0.214 126 A C 0.639 178.154 177.584 -0.114 0.000 2.355 126 A CA 0.986 52.984 52.037 -0.065 0.000 1.493 126 A CB -0.976 17.998 19.000 -0.043 0.000 1.143 126 A HN 0.761 nan 8.150 nan 0.000 0.452 127 D N -0.087 120.243 120.400 -0.117 0.000 2.256 127 D HA 0.553 5.193 4.640 0.000 0.000 0.279 127 D C 0.306 176.473 176.300 -0.222 0.000 1.209 127 D CA 0.581 54.495 54.000 -0.142 0.000 0.946 127 D CB -0.119 40.619 40.800 -0.104 0.000 0.914 127 D HN 0.734 nan 8.370 nan 0.000 0.278 128 A N -1.696 121.002 122.820 -0.203 0.000 2.540 128 A HA 0.697 5.017 4.320 0.000 0.000 0.297 128 A C -0.582 176.901 177.584 -0.169 0.000 1.056 128 A CA -0.603 51.273 52.037 -0.268 0.000 0.700 128 A CB 1.715 20.576 19.000 -0.232 0.000 1.280 128 A HN 0.291 nan 8.150 nan 0.000 0.398 129 K N 0.355 120.659 120.400 -0.160 0.000 2.430 129 K HA 0.103 4.423 4.320 0.000 0.000 0.158 129 K C -0.051 176.535 176.600 -0.023 0.000 1.655 129 K CA 0.939 57.184 56.287 -0.071 0.000 1.051 129 K CB 0.053 32.525 32.500 -0.047 0.000 1.547 129 K HN 1.678 nan 8.250 nan 0.000 0.505 130 T N 0.500 115.043 114.554 -0.018 0.000 1.821 130 T HA -0.254 4.096 4.350 0.000 0.000 0.600 130 T C 0.218 174.988 174.700 0.116 0.000 0.922 130 T CA 2.114 64.277 62.100 0.105 0.000 3.215 130 T CB -0.476 68.450 68.868 0.096 0.000 1.808 130 T HN 0.580 nan 8.240 nan 0.000 0.359 131 K N 2.812 123.311 120.400 0.165 0.000 3.001 131 K HA 0.186 4.506 4.320 0.000 0.000 0.241 131 K C 1.443 178.133 176.600 0.149 0.000 2.102 131 K CA -0.098 56.261 56.287 0.120 0.000 1.314 131 K CB -0.139 32.409 32.500 0.080 0.000 2.395 131 K HN 0.335 nan 8.250 nan 0.000 0.470 132 N N 0.452 119.254 118.700 0.169 0.000 2.270 132 N HA 0.002 4.742 4.740 0.000 0.000 0.198 132 N C 0.943 176.613 175.510 0.266 0.000 1.117 132 N CA 0.112 53.267 53.050 0.176 0.000 0.845 132 N CB 0.350 38.921 38.487 0.141 0.000 0.980 132 N HN 0.147 nan 8.380 nan 0.000 0.486 133 F N 1.932 121.959 119.950 0.128 0.000 2.179 133 F HA 0.099 4.626 4.527 0.000 0.000 0.292 133 F C 2.098 178.068 175.800 0.283 0.000 1.089 133 F CA 0.854 58.956 58.000 0.170 0.000 1.295 133 F CB -0.226 38.836 39.000 0.103 0.000 1.041 133 F HN 0.030 nan 8.300 nan 0.000 0.487 134 I N -2.379 118.338 120.570 0.245 0.000 2.617 134 I HA -0.044 4.126 4.170 0.000 0.000 0.256 134 I C 2.313 178.459 176.117 0.049 0.000 1.167 134 I CA 1.390 62.756 61.300 0.110 0.000 1.469 134 I CB -1.015 37.065 38.000 0.133 0.000 1.098 134 I HN 0.154 nan 8.210 nan 0.000 0.436 135 S N 1.900 117.664 115.700 0.107 0.000 2.474 135 S HA -0.165 4.305 4.470 0.000 0.000 0.235 135 S C 1.815 176.456 174.600 0.068 0.000 0.997 135 S CA 0.872 59.115 58.200 0.072 0.000 0.949 135 S CB -0.721 62.538 63.200 0.099 0.000 0.766 135 S HN 0.802 nan 8.310 nan 0.000 0.517 136 W N 1.764 123.035 121.300 -0.049 0.000 2.402 136 W HA 0.126 4.786 4.660 0.000 0.000 0.286 136 W C 0.813 177.287 176.519 -0.075 0.000 1.221 136 W CA 0.453 57.755 57.345 -0.071 0.000 1.257 136 W CB -0.725 28.648 29.460 -0.144 0.000 1.120 136 W HN 0.377 nan 8.180 nan 0.000 0.551 137 A N 2.340 124.710 122.820 -0.751 0.000 3.004 137 A HA 0.041 4.361 4.320 0.000 0.000 0.252 137 A C 1.270 178.587 177.584 -0.445 0.000 1.802 137 A CA 0.702 52.217 52.037 -0.870 0.000 1.424 137 A CB -0.901 17.770 19.000 -0.549 0.000 1.005 137 A HN 0.457 nan 8.150 nan 0.000 0.631 138 K N -0.472 119.701 120.400 -0.379 0.000 2.589 138 K HA 0.106 4.426 4.320 0.000 0.000 0.218 138 K C 0.994 177.491 176.600 -0.172 0.000 1.468 138 K CA 0.084 56.255 56.287 -0.193 0.000 1.002 138 K CB 0.240 32.687 32.500 -0.088 0.000 1.200 138 K HN 0.519 nan 8.250 nan 0.000 0.614 139 Q N 1.429 121.083 119.800 -0.244 0.000 2.344 139 Q HA 0.002 4.342 4.340 0.000 0.000 0.212 139 Q C -0.667 175.232 176.000 -0.170 0.000 0.943 139 Q CA 0.857 56.581 55.803 -0.131 0.000 0.955 139 Q CB -0.006 28.733 28.738 0.002 0.000 1.000 139 Q HN 0.438 nan 8.270 nan 0.000 0.488 140 N N -3.450 115.125 118.700 -0.208 0.000 1.890 140 N HA 0.081 4.821 4.740 0.000 0.000 0.221 140 N C 0.115 175.535 175.510 -0.150 0.000 1.445 140 N CA 0.106 53.055 53.050 -0.167 0.000 0.703 140 N CB 0.119 38.486 38.487 -0.200 0.000 1.071 140 N HN 0.110 nan 8.380 nan 0.000 0.582 141 G N 0.912 109.620 108.800 -0.153 0.000 2.289 141 G HA2 -0.179 3.781 3.960 0.000 0.000 0.280 141 G HA3 -0.179 3.781 3.960 0.000 0.000 0.280 141 G C -0.601 174.211 174.900 -0.146 0.000 1.089 141 G CA 0.084 45.108 45.100 -0.126 0.000 0.939 141 G HN 0.234 nan 8.290 nan 0.000 0.499 142 L N 0.517 121.624 121.223 -0.192 0.000 2.935 142 L HA 0.443 4.783 4.340 0.000 0.000 0.243 142 L C 0.320 177.090 176.870 -0.166 0.000 1.313 142 L CA 0.337 55.061 54.840 -0.194 0.000 0.969 142 L CB 0.471 42.375 42.059 -0.259 0.000 1.320 142 L HN 0.253 nan 8.230 nan 0.000 0.511 143 D N 0.550 120.875 120.400 -0.126 0.000 2.881 143 D HA 0.415 5.055 4.640 0.000 0.000 0.325 143 D C 0.600 176.839 176.300 -0.100 0.000 1.621 143 D CA 0.227 54.183 54.000 -0.074 0.000 0.785 143 D CB 1.034 41.808 40.800 -0.043 0.000 1.233 143 D HN 0.400 nan 8.370 nan 0.000 0.447 144 G N -0.014 108.686 108.800 -0.168 0.000 2.465 144 G HA2 -0.016 3.944 3.960 0.000 0.000 0.230 144 G HA3 -0.016 3.944 3.960 0.000 0.000 0.230 144 G C 0.525 175.320 174.900 -0.175 0.000 1.324 144 G CA 0.009 44.972 45.100 -0.229 0.000 0.878 144 G HN 0.117 nan 8.290 nan 0.000 0.497 145 T N -1.645 112.812 114.554 -0.163 0.000 3.177 145 T HA 0.299 4.649 4.350 0.000 0.000 0.267 145 T C 0.575 175.208 174.700 -0.112 0.000 0.858 145 T CA 0.934 62.959 62.100 -0.124 0.000 0.846 145 T CB 1.022 69.829 68.868 -0.102 0.000 1.256 145 T HN 0.426 nan 8.240 nan 0.000 0.601 146 E N 0.296 120.424 120.200 -0.120 0.000 2.623 146 E HA 0.539 4.889 4.350 0.000 0.000 0.146 146 E C -0.161 176.394 176.600 -0.076 0.000 0.887 146 E CA -0.467 55.881 56.400 -0.086 0.000 0.843 146 E CB 0.785 30.445 29.700 -0.067 0.000 2.109 146 E HN -0.202 nan 8.360 nan 0.000 0.407 147 K N -0.668 119.723 120.400 -0.016 0.000 2.548 147 K HA 0.352 4.672 4.320 0.000 0.000 0.209 147 K C -0.742 175.842 176.600 -0.028 0.000 1.420 147 K CA 0.442 56.780 56.287 0.084 0.000 0.985 147 K CB 0.978 33.633 32.500 0.258 0.000 1.249 147 K HN 0.283 nan 8.250 nan 0.000 0.557 148 V N 2.565 122.442 119.914 -0.062 0.000 3.478 148 V HA -0.229 3.891 4.120 0.000 0.000 0.490 148 V C -0.133 175.805 176.094 -0.260 0.000 0.682 148 V CA -0.025 62.186 62.300 -0.148 0.000 2.029 148 V CB -1.075 30.647 31.823 -0.169 0.000 2.466 148 V HN 0.372 nan 8.190 nan 0.000 0.504 149 L N 6.111 127.296 121.223 -0.063 0.000 2.399 149 L HA 0.821 5.161 4.340 0.000 0.000 0.266 149 L C -0.220 176.631 176.870 -0.032 0.000 1.114 149 L CA -0.382 54.458 54.840 -0.000 0.000 0.804 149 L CB 1.185 43.286 42.059 0.070 0.000 1.146 149 L HN 0.644 nan 8.230 nan 0.000 0.451 150 L N 4.996 126.219 121.223 0.000 0.000 2.431 150 L HA 0.541 4.881 4.340 0.000 0.000 0.266 150 L C -0.311 176.590 176.870 0.053 0.000 0.978 150 L CA -0.560 54.291 54.840 0.019 0.000 0.822 150 L CB 1.863 43.922 42.059 0.001 0.000 1.310 150 L HN 0.528 nan 8.230 nan 0.000 0.409 151 V N -0.932 119.017 119.914 0.058 0.000 4.763 151 V HA 0.278 4.398 4.120 0.000 0.000 0.146 151 V C 0.253 176.385 176.094 0.063 0.000 1.198 151 V CA 0.796 63.134 62.300 0.063 0.000 1.220 151 V CB 0.884 32.743 31.823 0.059 0.000 1.571 151 V HN 1.054 nan 8.190 nan 0.000 0.595 152 T N 0.669 115.261 114.554 0.063 0.000 0.541 152 T HA -0.255 4.095 4.350 0.000 0.000 0.774 152 T C -0.636 174.096 174.700 0.053 0.000 0.992 152 T CA 0.836 62.974 62.100 0.064 0.000 4.077 152 T CB -0.951 67.963 68.868 0.076 0.000 2.303 152 T HN 0.868 nan 8.240 nan 0.000 0.398 153 D N 0.413 120.841 120.400 0.048 0.000 2.429 153 D HA 0.489 5.129 4.640 0.000 0.000 0.255 153 D C -0.013 176.305 176.300 0.030 0.000 1.257 153 D CA -0.418 53.604 54.000 0.037 0.000 0.890 153 D CB 0.359 41.179 40.800 0.033 0.000 1.267 153 D HN 0.537 nan 8.370 nan 0.000 0.521 154 D N 1.425 121.843 120.400 0.029 0.000 2.119 154 D HA -0.056 4.584 4.640 0.000 0.000 0.311 154 D C -0.293 176.014 176.300 0.011 0.000 1.155 154 D CA 0.237 54.248 54.000 0.018 0.000 1.036 154 D CB 0.262 41.074 40.800 0.020 0.000 1.855 154 D HN 0.610 nan 8.370 nan 0.000 0.523 155 E N 1.462 121.673 120.200 0.017 0.000 2.202 155 E HA -0.293 4.057 4.350 0.000 0.000 0.169 155 E C -0.029 176.571 176.600 0.000 0.000 1.536 155 E CA 1.008 57.415 56.400 0.012 0.000 0.664 155 E CB -1.704 28.004 29.700 0.014 0.000 1.064 155 E HN 0.313 nan 8.360 nan 0.000 0.327 156 N N -0.377 118.319 118.700 -0.006 0.000 2.126 156 N HA -0.027 4.713 4.740 0.000 0.000 0.308 156 N C -1.176 174.313 175.510 -0.034 0.000 1.133 156 N CA 0.809 53.846 53.050 -0.021 0.000 0.712 156 N CB 1.140 39.610 38.487 -0.028 0.000 1.868 156 N HN 0.241 nan 8.380 nan 0.000 0.741 157 T N 0.307 114.845 114.554 -0.027 0.000 3.424 157 T HA 0.374 4.724 4.350 0.000 0.000 0.293 157 T C -1.054 173.654 174.700 0.014 0.000 0.788 157 T CA -0.335 61.740 62.100 -0.042 0.000 1.337 157 T CB 0.852 69.652 68.868 -0.113 0.000 0.948 157 T HN 0.217 nan 8.240 nan 0.000 0.534 158 R N 2.057 122.576 120.500 0.033 0.000 2.487 158 R HA 0.229 4.569 4.340 0.000 0.000 0.159 158 R C -1.113 175.216 176.300 0.050 0.000 1.227 158 R CA -0.213 55.925 56.100 0.063 0.000 0.887 158 R CB -0.064 30.273 30.300 0.062 0.000 1.348 158 R HN 0.455 nan 8.270 nan 0.000 0.623 159 R N 0.824 121.350 120.500 0.043 0.000 3.090 159 R HA 0.517 4.857 4.340 0.000 0.000 0.264 159 R C -1.700 174.616 176.300 0.027 0.000 1.380 159 R CA 0.587 56.708 56.100 0.034 0.000 0.952 159 R CB 0.590 30.904 30.300 0.023 0.000 1.428 159 R HN 0.301 nan 8.270 nan 0.000 0.371 160 A N 1.885 124.726 122.820 0.034 0.000 2.822 160 A HA 0.504 4.824 4.320 0.000 0.000 0.208 160 A C -0.753 176.846 177.584 0.025 0.000 1.653 160 A CA 0.327 52.380 52.037 0.025 0.000 1.521 160 A CB 0.312 19.333 19.000 0.034 0.000 1.031 160 A HN 0.775 nan 8.150 nan 0.000 0.756 161 A N 0.389 123.222 122.820 0.021 0.000 3.208 161 A HA 0.564 4.884 4.320 0.000 0.000 0.252 161 A C -0.463 177.135 177.584 0.025 0.000 1.225 161 A CA -0.130 51.917 52.037 0.017 0.000 0.980 161 A CB 0.100 19.131 19.000 0.051 0.000 1.414 161 A HN 0.543 nan 8.150 nan 0.000 0.721 162 R N 1.690 122.189 120.500 -0.000 0.000 2.343 162 R HA 0.607 4.947 4.340 0.000 0.000 0.320 162 R C -0.880 175.412 176.300 -0.013 0.000 0.956 162 R CA -0.332 55.778 56.100 0.017 0.000 0.836 162 R CB 0.646 30.956 30.300 0.016 0.000 1.151 162 R HN 0.702 nan 8.270 nan 0.000 0.450 163 N N 1.805 120.523 118.700 0.030 0.000 3.229 163 N HA 0.224 4.964 4.740 0.000 0.000 0.315 163 N C 0.155 175.710 175.510 0.077 0.000 1.520 163 N CA -0.574 52.485 53.050 0.014 0.000 0.769 163 N CB 1.556 40.046 38.487 0.005 0.000 1.766 163 N HN 0.162 nan 8.380 nan 0.000 0.618 164 V N 0.004 119.975 119.914 0.095 0.000 2.795 164 V HA 0.072 4.192 4.120 0.000 0.000 0.243 164 V C 1.367 177.545 176.094 0.139 0.000 1.069 164 V CA 1.142 63.502 62.300 0.100 0.000 1.089 164 V CB 0.150 32.020 31.823 0.077 0.000 0.756 164 V HN 0.591 nan 8.190 nan 0.000 0.471 165 S N -2.204 113.629 115.700 0.221 0.000 2.549 165 S HA 0.132 4.602 4.470 0.000 0.000 0.225 165 S C 0.751 175.503 174.600 0.254 0.000 1.039 165 S CA -0.456 57.866 58.200 0.204 0.000 0.942 165 S CB 0.266 63.569 63.200 0.173 0.000 0.881 165 S HN 0.530 nan 8.310 nan 0.000 0.503 166 W N 3.052 124.375 121.300 0.038 0.000 1.457 166 W HA 0.285 4.945 4.660 0.000 0.000 0.588 166 W C 1.143 177.715 176.519 0.089 0.000 1.238 166 W CA -0.263 57.109 57.345 0.044 0.000 1.241 166 W CB -1.185 28.289 29.460 0.024 0.000 2.901 166 W HN -0.029 nan 8.180 nan 0.000 0.749 167 V N -0.419 119.724 119.914 0.381 0.000 3.170 167 V HA 0.603 4.723 4.120 0.000 0.000 0.309 167 V C 0.024 176.263 176.094 0.242 0.000 1.071 167 V CA -0.952 61.488 62.300 0.233 0.000 1.063 167 V CB 0.787 32.620 31.823 0.016 0.000 1.123 167 V HN 0.283 nan 8.190 nan 0.000 0.464 168 S N -0.101 115.775 115.700 0.294 0.000 2.786 168 S HA 0.772 5.242 4.470 0.000 0.000 0.307 168 S C 0.060 174.755 174.600 0.158 0.000 1.121 168 S CA 0.101 58.461 58.200 0.268 0.000 0.975 168 S CB 1.840 65.246 63.200 0.343 0.000 1.220 168 S HN 1.424 nan 8.310 nan 0.000 0.550 169 V N 0.495 120.494 119.914 0.141 0.000 3.041 169 V HA 0.226 4.346 4.120 0.000 0.000 0.243 169 V C -1.051 175.106 176.094 0.104 0.000 1.684 169 V CA 0.327 62.686 62.300 0.099 0.000 1.063 169 V CB -0.386 31.482 31.823 0.075 0.000 0.978 169 V HN 0.832 nan 8.190 nan 0.000 0.413 170 L N 3.475 124.771 121.223 0.122 0.000 2.927 170 L HA 0.241 4.581 4.340 0.000 0.000 0.292 170 L C -2.057 174.878 176.870 0.108 0.000 1.088 170 L CA 0.271 55.179 54.840 0.115 0.000 0.969 170 L CB -1.614 40.531 42.059 0.143 0.000 1.399 170 L HN 0.279 nan 8.230 nan 0.000 0.458 171 P HA 0.572 nan 4.420 nan 0.000 0.298 171 P C -0.386 176.951 177.300 0.062 0.000 1.341 171 P CA -0.724 62.421 63.100 0.074 0.000 0.988 171 P CB 2.958 34.697 31.700 0.064 0.000 1.265 172 V N -0.061 119.889 119.914 0.061 0.000 3.623 172 V HA 0.279 4.399 4.120 0.000 0.000 0.283 172 V C 1.030 177.153 176.094 0.048 0.000 1.643 172 V CA 0.404 62.734 62.300 0.051 0.000 1.121 172 V CB -0.251 31.605 31.823 0.054 0.000 0.933 172 V HN 0.796 nan 8.190 nan 0.000 0.420 173 A N -0.133 122.718 122.820 0.052 0.000 3.172 173 A HA -0.106 4.214 4.320 0.000 0.000 0.263 173 A C 1.023 178.636 177.584 0.049 0.000 1.215 173 A CA 1.489 53.555 52.037 0.048 0.000 1.065 173 A CB -1.737 17.287 19.000 0.040 0.000 1.148 173 A HN 1.351 nan 8.150 nan 0.000 0.904 174 G N -1.868 106.965 108.800 0.055 0.000 3.122 174 G HA2 0.787 4.747 3.960 0.000 0.000 0.180 174 G HA3 0.787 4.747 3.960 0.000 0.000 0.180 174 G C 0.185 175.122 174.900 0.062 0.000 1.279 174 G CA 0.391 45.524 45.100 0.054 0.000 0.987 174 G HN 1.729 nan 8.290 nan 0.000 0.589 175 V N -1.969 117.982 119.914 0.063 0.000 2.966 175 V HA 0.787 4.907 4.120 0.000 0.000 0.317 175 V C -0.420 175.727 176.094 0.088 0.000 1.070 175 V CA -1.022 61.318 62.300 0.067 0.000 1.008 175 V CB 1.568 33.423 31.823 0.054 0.000 1.070 175 V HN 0.854 nan 8.190 nan 0.000 0.457 176 N N 0.836 119.595 118.700 0.097 0.000 2.648 176 N HA 0.295 5.035 4.740 0.000 0.000 0.272 176 N C 0.112 175.700 175.510 0.130 0.000 1.118 176 N CA -0.513 52.619 53.050 0.136 0.000 0.973 176 N CB 2.215 40.813 38.487 0.186 0.000 1.565 176 N HN 0.489 nan 8.380 nan 0.000 0.542 177 V N 2.936 122.933 119.914 0.137 0.000 2.469 177 V HA -0.247 3.873 4.120 0.000 0.000 0.251 177 V C 1.863 178.041 176.094 0.140 0.000 1.064 177 V CA 1.501 63.870 62.300 0.115 0.000 1.066 177 V CB -0.908 30.986 31.823 0.118 0.000 0.667 177 V HN 0.762 nan 8.190 nan 0.000 0.461 178 Y N 2.357 122.698 120.300 0.068 0.000 2.365 178 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 178 Y C 0.578 176.497 175.900 0.032 0.000 1.162 178 Y CA 1.551 59.684 58.100 0.055 0.000 1.260 178 Y CB -0.318 38.178 38.460 0.061 0.000 0.976 178 Y HN 0.487 nan 8.280 nan 0.000 0.548 179 D N -0.270 120.072 120.400 -0.096 0.000 2.879 179 D HA 0.193 4.833 4.640 0.000 0.000 0.351 179 D C 0.482 176.751 176.300 -0.051 0.000 1.239 179 D CA 0.220 54.118 54.000 -0.171 0.000 0.771 179 D CB -0.424 40.324 40.800 -0.087 0.000 1.176 179 D HN 0.482 nan 8.370 nan 0.000 0.496 180 I N -3.286 117.255 120.570 -0.049 0.000 4.147 180 I HA 0.391 4.561 4.170 0.000 0.000 0.329 180 I C 0.349 176.448 176.117 -0.029 0.000 1.424 180 I CA -0.186 61.105 61.300 -0.014 0.000 1.127 180 I CB 0.603 38.609 38.000 0.010 0.000 1.128 180 I HN 0.126 nan 8.210 nan 0.000 0.417 181 L N -0.249 120.933 121.223 -0.067 0.000 3.617 181 L HA 0.332 4.672 4.340 0.000 0.000 0.336 181 L C 2.102 178.900 176.870 -0.121 0.000 1.141 181 L CA 0.043 54.842 54.840 -0.068 0.000 1.225 181 L CB -0.007 42.018 42.059 -0.057 0.000 1.725 181 L HN -0.012 nan 8.230 nan 0.000 0.621 182 R N 0.403 120.779 120.500 -0.207 0.000 2.112 182 R HA -0.101 4.239 4.340 0.000 0.000 0.242 182 R C 0.070 176.094 176.300 -0.459 0.000 1.137 182 R CA 1.210 57.076 56.100 -0.390 0.000 0.944 182 R CB -0.637 29.321 30.300 -0.570 0.000 0.857 182 R HN 0.367 nan 8.270 nan 0.000 0.435 183 H N 0.682 119.713 119.070 -0.065 0.000 2.683 183 H HA 0.068 4.624 4.556 0.000 0.000 0.270 183 H C 0.367 175.669 175.328 -0.044 0.000 1.201 183 H CA -0.785 55.233 56.048 -0.050 0.000 1.277 183 H CB 1.129 30.868 29.762 -0.039 0.000 1.400 183 H HN 0.080 nan 8.280 nan 0.000 0.504 184 D N 2.097 122.521 120.400 0.040 0.000 2.382 184 D HA -0.232 4.408 4.640 0.000 0.000 0.194 184 D C 0.296 176.601 176.300 0.008 0.000 1.026 184 D CA 1.531 55.535 54.000 0.007 0.000 0.913 184 D CB 0.393 41.186 40.800 -0.010 0.000 0.894 184 D HN 0.216 nan 8.370 nan 0.000 0.453 185 R N -0.171 120.339 120.500 0.017 0.000 2.247 185 R HA 0.377 4.717 4.340 0.000 0.000 0.329 185 R C -0.740 175.571 176.300 0.019 0.000 1.014 185 R CA -0.398 55.705 56.100 0.004 0.000 0.907 185 R CB 0.511 30.802 30.300 -0.015 0.000 1.146 185 R HN 0.078 nan 8.270 nan 0.000 0.499 186 L N 3.814 125.049 121.223 0.020 0.000 2.456 186 L HA 0.205 4.545 4.340 0.000 0.000 0.277 186 L C 0.020 176.905 176.870 0.025 0.000 1.124 186 L CA -0.454 54.403 54.840 0.028 0.000 0.880 186 L CB 0.052 42.125 42.059 0.023 0.000 1.192 186 L HN 0.262 nan 8.230 nan 0.000 0.463 187 V N 2.073 122.004 119.914 0.029 0.000 2.385 187 V HA 0.336 4.456 4.120 0.000 0.000 0.277 187 V C 0.727 176.844 176.094 0.039 0.000 1.012 187 V CA -0.626 61.692 62.300 0.030 0.000 0.832 187 V CB 1.096 32.932 31.823 0.023 0.000 1.028 187 V HN 0.488 nan 8.190 nan 0.000 0.436 188 I N 2.732 123.327 120.570 0.042 0.000 2.330 188 I HA 0.099 4.269 4.170 0.000 0.000 0.229 188 I C 0.880 177.027 176.117 0.051 0.000 1.063 188 I CA 1.192 62.519 61.300 0.046 0.000 1.367 188 I CB -0.992 37.034 38.000 0.043 0.000 1.158 188 I HN 1.100 nan 8.210 nan 0.000 0.411 189 D N 1.123 121.551 120.400 0.048 0.000 4.323 189 D HA -0.037 4.603 4.640 0.000 0.000 0.228 189 D C 0.021 176.354 176.300 0.055 0.000 1.011 189 D CA 0.865 54.896 54.000 0.051 0.000 1.233 189 D CB -0.754 40.080 40.800 0.057 0.000 0.738 189 D HN 0.559 nan 8.370 nan 0.000 0.375 190 A N 2.429 125.278 122.820 0.050 0.000 2.606 190 A HA 0.732 5.052 4.320 0.000 0.000 0.230 190 A C 1.743 179.353 177.584 0.044 0.000 1.279 190 A CA 0.694 52.761 52.037 0.050 0.000 1.010 190 A CB 0.103 19.131 19.000 0.047 0.000 1.271 190 A HN 2.123 nan 8.150 nan 0.000 0.584 191 A N -1.504 121.340 122.820 0.041 0.000 2.945 191 A HA -0.059 4.261 4.320 0.000 0.000 0.263 191 A C 1.528 179.130 177.584 0.031 0.000 1.293 191 A CA 2.255 54.314 52.037 0.036 0.000 0.944 191 A CB -1.823 17.201 19.000 0.041 0.000 1.093 191 A HN 2.103 nan 8.150 nan 0.000 0.786 192 A N -2.897 119.941 122.820 0.031 0.000 1.937 192 A HA 0.617 4.937 4.320 0.000 0.000 0.198 192 A C 0.572 178.172 177.584 0.027 0.000 1.635 192 A CA 1.165 53.218 52.037 0.027 0.000 1.111 192 A CB 0.543 19.559 19.000 0.026 0.000 1.165 192 A HN 1.049 nan 8.150 nan 0.000 0.460 193 L N 1.532 122.773 121.223 0.031 0.000 2.745 193 L HA 0.313 4.653 4.340 0.000 0.000 0.296 193 L C 0.076 176.966 176.870 0.033 0.000 1.362 193 L CA -0.003 54.855 54.840 0.031 0.000 0.724 193 L CB 0.742 42.821 42.059 0.033 0.000 1.069 193 L HN 0.301 nan 8.230 nan 0.000 0.535 194 E N 0.833 121.052 120.200 0.032 0.000 4.556 194 E HA 0.055 4.405 4.350 0.000 0.000 0.530 194 E C 1.539 178.157 176.600 0.030 0.000 1.427 194 E CA 0.414 56.833 56.400 0.033 0.000 3.438 194 E CB 0.340 30.059 29.700 0.031 0.000 1.625 194 E HN 0.445 nan 8.360 nan 0.000 0.559 195 I N -0.389 120.197 120.570 0.027 0.000 3.294 195 I HA -0.044 4.126 4.170 0.000 0.000 0.287 195 I C 0.622 176.752 176.117 0.022 0.000 1.328 195 I CA -0.226 61.089 61.300 0.024 0.000 1.375 195 I CB -1.017 36.996 38.000 0.022 0.000 1.045 195 I HN 0.013 nan 8.210 nan 0.000 0.522 196 V N 0.470 120.398 119.914 0.022 0.000 2.583 196 V HA -0.096 4.024 4.120 0.000 0.000 0.302 196 V C 1.551 177.657 176.094 0.019 0.000 1.033 196 V CA 0.407 62.719 62.300 0.020 0.000 1.194 196 V CB 0.186 32.021 31.823 0.021 0.000 0.879 196 V HN 0.499 nan 8.190 nan 0.000 0.482 197 E N 2.860 123.070 120.200 0.016 0.000 2.331 197 E HA -0.134 4.216 4.350 0.000 0.000 0.199 197 E C 1.065 177.674 176.600 0.016 0.000 1.008 197 E CA 1.337 57.746 56.400 0.015 0.000 0.843 197 E CB 0.046 29.753 29.700 0.012 0.000 0.761 197 E HN 0.954 nan 8.360 nan 0.000 0.507 198 E N 0.000 120.210 120.200 0.017 0.000 2.725 198 E HA 0.000 4.350 4.350 0.000 0.000 0.291 198 E CA 0.000 56.410 56.400 0.017 0.000 0.976 198 E CB 0.000 29.710 29.700 0.017 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440