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 1vor_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 -0.831 118.971 119.800 0.004 0.000 3.135 3 Q HA -0.169 4.171 4.340 -0.000 0.000 0.048 3 Q C -0.514 175.491 176.000 0.008 0.000 1.656 3 Q CA 1.463 57.270 55.803 0.006 0.000 0.292 3 Q CB -1.427 27.316 28.738 0.007 0.000 0.586 3 Q HN 1.580 nan 8.270 nan 0.000 0.322 4 I N -0.595 119.980 120.570 0.009 0.000 2.488 4 I HA 0.777 4.947 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 -0.670 60.637 61.300 0.012 0.000 1.250 4 I CB 1.882 39.887 38.000 0.009 0.000 1.389 4 I HN 0.641 nan 8.210 nan 0.000 0.488 5 N N 2.820 121.536 118.700 0.027 0.000 3.227 5 N HA 0.731 5.471 4.740 -0.000 0.000 0.241 5 N C -2.044 173.502 175.510 0.060 0.000 1.480 5 N CA -0.550 52.525 53.050 0.042 0.000 0.886 5 N CB 2.291 40.798 38.487 0.033 0.000 1.406 5 N HN 0.701 nan 8.380 nan 0.000 0.514 6 V N 1.231 121.197 119.914 0.087 0.000 3.204 6 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 6 V C -1.282 174.858 176.094 0.077 0.000 1.328 6 V CA -0.682 61.688 62.300 0.117 0.000 1.035 6 V CB 1.533 33.514 31.823 0.263 0.000 1.095 6 V HN 0.801 nan 8.190 nan 0.000 0.442 7 I N 4.282 124.844 120.570 -0.015 0.000 7.863 7 I HA -0.027 4.143 4.170 -0.000 0.000 0.126 7 I C 0.808 176.893 176.117 -0.052 0.000 1.842 7 I CA 1.703 62.938 61.300 -0.108 0.000 2.048 7 I CB -1.793 36.113 38.000 -0.156 0.000 3.719 7 I HN 1.676 nan 8.210 nan 0.000 0.172 8 G N 4.658 113.395 108.800 -0.104 0.000 2.539 8 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.230 8 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.230 8 G C -0.027 174.828 174.900 -0.075 0.000 1.758 8 G CA 0.227 45.281 45.100 -0.077 0.000 1.433 8 G HN 0.630 nan 8.290 nan 0.000 0.494 9 Q N 0.137 119.917 119.800 -0.033 0.000 3.317 9 Q HA 0.601 4.941 4.340 -0.000 0.000 0.322 9 Q C -0.431 175.563 176.000 -0.010 0.000 0.945 9 Q CA -0.494 55.294 55.803 -0.026 0.000 0.793 9 Q CB 0.644 29.373 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 0.461 5.201 4.740 -0.000 0.000 0.249 10 N C -1.313 174.199 175.510 0.003 0.000 1.258 10 N CA 0.074 53.126 53.050 0.003 0.000 0.864 10 N CB 0.972 39.460 38.487 0.002 0.000 1.551 10 N HN 0.659 nan 8.380 nan 0.000 0.607 11 G N 0.764 109.569 108.800 0.007 0.000 2.494 11 G HA2 0.771 4.731 3.960 -0.000 0.000 0.308 11 G HA3 0.771 4.731 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 -0.126 44.978 45.100 0.006 0.000 0.840 11 G HN 0.701 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 0.531 4.491 3.960 -0.000 0.000 0.252 12 G HA3 0.531 4.491 3.960 -0.000 0.000 0.252 12 G C -0.491 174.414 174.900 0.007 0.000 1.697 12 G CA 0.458 45.563 45.100 0.009 0.000 0.916 12 G HN 1.096 nan 8.290 nan 0.000 0.725 13 R N 0.155 120.660 120.500 0.008 0.000 2.366 13 R HA 0.119 4.459 4.340 -0.000 0.000 0.223 13 R C 1.065 177.369 176.300 0.007 0.000 0.861 13 R CA 0.834 56.938 56.100 0.007 0.000 1.226 13 R CB 0.027 30.330 30.300 0.006 0.000 1.693 13 R HN 0.906 nan 8.270 nan 0.000 0.451 14 T N -0.784 113.776 114.554 0.009 0.000 2.860 14 T HA 0.338 4.688 4.350 -0.000 0.000 0.299 14 T C 0.728 175.434 174.700 0.009 0.000 1.045 14 T CA -0.178 61.928 62.100 0.010 0.000 1.071 14 T CB 1.644 70.519 68.868 0.012 0.000 0.985 14 T HN 0.202 nan 8.240 nan 0.000 0.537 15 I N -0.730 119.846 120.570 0.009 0.000 3.121 15 I HA 0.352 4.522 4.170 -0.000 0.000 0.274 15 I C 0.025 176.147 176.117 0.008 0.000 1.011 15 I CA 0.837 62.142 61.300 0.008 0.000 1.782 15 I CB -0.389 37.615 38.000 0.006 0.000 1.850 15 I HN 1.031 nan 8.210 nan 0.000 0.382 16 E N 0.716 120.920 120.200 0.007 0.000 6.260 16 E HA -0.244 4.106 4.350 -0.000 0.000 0.174 16 E C -0.367 176.237 176.600 0.006 0.000 1.475 16 E CA 1.642 58.046 56.400 0.007 0.000 2.515 16 E CB -0.932 28.773 29.700 0.008 0.000 1.897 16 E HN 0.585 nan 8.360 nan 0.000 0.457 17 L N -2.192 119.035 121.223 0.005 0.000 3.339 17 L HA -0.188 4.152 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 0.283 55.126 54.840 0.004 0.000 1.223 17 L CB -1.432 40.630 42.059 0.006 0.000 1.327 17 L HN 0.439 nan 8.230 nan 0.000 0.716 18 P HA 0.380 nan 4.420 nan 0.000 0.270 18 P C -0.196 177.104 177.300 0.000 0.000 1.223 18 P CA -0.208 62.892 63.100 0.001 0.000 0.785 18 P CB 0.780 32.480 31.700 -0.000 0.000 0.923 19 L N 1.786 123.009 121.223 -0.000 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 -1.121 53.718 54.840 -0.001 0.000 0.850 19 L CB 0.863 42.922 42.059 -0.000 0.000 1.004 19 L HN 0.360 nan 8.230 nan 0.000 0.506 20 P HA 0.141 nan 4.420 nan 0.000 0.330 20 P C 0.758 178.056 177.300 -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 -0.995 119.203 120.200 -0.004 0.000 2.013 21 E HA -0.105 4.245 4.350 -0.000 0.000 0.202 21 E C 1.214 177.810 176.600 -0.006 0.000 1.018 21 E CA 1.748 58.145 56.400 -0.005 0.000 0.834 21 E CB -0.427 29.270 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 0.147 62.442 62.300 -0.007 0.000 0.935 22 V CB 0.256 32.074 31.823 -0.009 0.000 1.655 22 V HN 0.443 nan 8.190 nan 0.000 0.643 23 N N 1.419 120.114 118.700 -0.008 0.000 2.629 23 N HA -0.134 4.606 4.740 -0.000 0.000 0.278 23 N C -0.688 174.817 175.510 -0.008 0.000 1.102 23 N CA 1.153 54.197 53.050 -0.008 0.000 0.759 23 N CB -0.912 37.571 38.487 -0.007 0.000 0.911 23 N HN 0.654 nan 8.380 nan 0.000 0.553 24 S N -0.027 115.667 115.700 -0.010 0.000 2.548 24 S HA 0.846 5.316 4.470 -0.000 0.000 0.286 24 S C 0.499 175.092 174.600 -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 65.363 63.200 -0.009 0.000 1.070 24 S HN 0.875 nan 8.310 nan 0.000 0.480 25 G N 0.464 109.259 108.800 -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 -0.499 44.595 45.100 -0.011 0.000 1.055 25 G HN 0.786 nan 8.290 nan 0.000 0.604 26 V N 1.560 121.479 119.914 0.007 0.000 2.872 26 V HA 0.359 4.479 4.120 -0.000 0.000 0.367 26 V C 0.074 176.178 176.094 0.017 0.000 1.343 26 V CA -0.386 61.922 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 0.476 nan 8.190 nan 0.000 0.610 27 L N 0.857 122.101 121.223 0.035 0.000 2.502 27 L HA 0.428 4.768 4.340 -0.000 0.000 0.249 27 L C 0.606 177.542 176.870 0.109 0.000 1.446 27 L CA 0.468 55.333 54.840 0.042 0.000 0.887 27 L CB 0.071 42.143 42.059 0.022 0.000 1.126 27 L HN 0.446 nan 8.230 nan 0.000 0.509 28 H N -0.390 118.675 119.070 -0.008 0.000 3.058 28 H HA 0.146 4.702 4.556 0.000 0.000 0.258 28 H C 0.434 175.767 175.328 0.008 0.000 1.015 28 H CA 0.204 56.254 56.048 0.003 0.000 1.210 28 H CB 1.180 30.939 29.762 -0.005 0.000 1.481 28 H HN 0.395 nan 8.280 nan 0.000 0.492 29 E N 0.742 120.954 120.200 0.019 0.000 2.494 29 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 29 E C 0.696 177.316 176.600 0.034 0.000 1.074 29 E CA 0.024 56.390 56.400 -0.057 0.000 0.867 29 E CB 1.178 30.823 29.700 -0.093 0.000 0.924 29 E HN 0.123 nan 8.360 nan 0.000 0.502 30 V N 0.390 120.355 119.914 0.085 0.000 2.988 30 V HA 0.134 4.254 4.120 -0.000 0.000 0.356 30 V C -0.104 176.106 176.094 0.193 0.000 1.380 30 V CA -0.052 62.337 62.300 0.147 0.000 1.184 30 V CB 0.598 32.465 31.823 0.074 0.000 1.204 30 V HN 0.074 nan 8.190 nan 0.000 0.530 31 V N -0.190 119.833 119.914 0.181 0.000 3.172 31 V HA 0.393 4.513 4.120 -0.000 0.000 0.343 31 V C 0.986 177.164 176.094 0.140 0.000 1.429 31 V CA 0.795 63.210 62.300 0.190 0.000 1.149 31 V CB 0.351 32.351 31.823 0.296 0.000 1.106 31 V HN 0.548 nan 8.190 nan 0.000 0.526 32 T N -2.564 112.077 114.554 0.145 0.000 3.266 32 T HA -0.029 4.321 4.350 -0.000 0.000 0.264 32 T C 0.808 175.632 174.700 0.206 0.000 0.839 32 T CA -0.134 62.044 62.100 0.129 0.000 0.828 32 T CB 0.004 68.895 68.868 0.039 0.000 1.255 32 T HN 0.461 nan 8.240 nan 0.000 0.652 33 W N 2.881 124.209 121.300 0.046 0.000 2.436 33 W HA 0.089 4.749 4.660 -0.000 0.000 0.284 33 W C 1.921 178.464 176.519 0.039 0.000 1.225 33 W CA 0.895 58.289 57.345 0.081 0.000 1.271 33 W CB 0.085 29.580 29.460 0.058 0.000 1.114 33 W HN 0.060 nan 8.180 nan 0.000 0.559 34 Q N 0.192 120.113 119.800 0.202 0.000 2.234 34 Q HA -0.072 4.268 4.340 -0.000 0.000 0.206 34 Q C 0.707 176.616 176.000 -0.151 0.000 0.980 34 Q CA 1.178 57.002 55.803 0.035 0.000 0.869 34 Q CB -0.437 28.369 28.738 0.113 0.000 0.912 34 Q HN 0.379 nan 8.270 nan 0.000 0.436 35 L N -0.753 120.400 121.223 -0.116 0.000 2.784 35 L HA 0.459 4.799 4.340 -0.000 0.000 0.241 35 L C 0.375 177.048 176.870 -0.329 0.000 1.352 35 L CA -0.168 54.534 54.840 -0.230 0.000 0.911 35 L CB 0.674 42.656 42.059 -0.128 0.000 1.227 35 L HN -0.078 nan 8.230 nan 0.000 0.501 36 A N -0.364 122.233 122.820 -0.370 0.000 2.249 36 A HA 0.047 4.367 4.320 -0.000 0.000 0.157 36 A C 1.163 178.509 177.584 -0.395 0.000 1.879 36 A CA 0.591 52.482 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 -0.702 0.000 2.602 37 S HA 0.547 5.017 4.470 -0.000 0.000 0.240 37 S C 0.251 174.533 174.600 -0.530 0.000 0.992 37 S CA 0.221 57.967 58.200 -0.757 0.000 0.971 37 S CB -0.007 62.263 63.200 -1.551 0.000 0.855 37 S HN 0.490 nan 8.310 nan 0.000 0.481 38 R N 0.213 120.445 120.500 -0.446 0.000 2.937 38 R HA 0.324 4.664 4.340 -0.000 0.000 0.195 38 R C -1.473 174.610 176.300 -0.361 0.000 1.522 38 R CA 0.011 55.904 56.100 -0.346 0.000 0.947 38 R CB 0.225 30.327 30.300 -0.329 0.000 1.503 38 R HN 0.268 nan 8.270 nan 0.000 0.491 39 R N 1.079 121.345 120.500 -0.389 0.000 2.633 39 R HA 0.321 4.661 4.340 -0.000 0.000 0.255 39 R C -1.678 174.396 176.300 -0.377 0.000 1.106 39 R CA -0.675 55.143 56.100 -0.471 0.000 0.959 39 R CB 1.064 30.850 30.300 -0.856 0.000 1.259 39 R HN 0.243 nan 8.270 nan 0.000 0.453 40 R N 2.394 122.751 120.500 -0.238 0.000 2.287 40 R HA 0.390 4.730 4.340 -0.000 0.000 0.327 40 R C -0.186 176.103 176.300 -0.018 0.000 1.109 40 R CA -0.223 55.812 56.100 -0.108 0.000 1.013 40 R CB 1.276 31.531 30.300 -0.075 0.000 1.126 40 R HN 0.779 nan 8.270 nan 0.000 0.503 41 G N -0.049 108.802 108.800 0.086 0.000 2.476 41 G HA2 0.246 4.206 3.960 -0.000 0.000 0.269 41 G HA3 0.246 4.206 3.960 -0.000 0.000 0.269 41 G C 0.621 175.567 174.900 0.076 0.000 1.195 41 G CA 0.155 45.374 45.100 0.199 0.000 0.843 41 G HN 0.500 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 0.445 4.795 4.350 -0.000 0.000 0.301 42 T C 1.168 175.872 174.700 0.006 0.000 0.876 42 T CA 1.797 63.908 62.100 0.020 0.000 1.051 42 T CB -1.008 67.867 68.868 0.012 0.000 1.154 42 T HN 2.525 nan 8.240 nan 0.000 0.547 43 A N 0.847 123.674 122.820 0.011 0.000 6.343 43 A HA -0.134 4.186 4.320 -0.000 0.000 0.266 43 A C 1.291 178.869 177.584 -0.011 0.000 2.062 43 A CA 1.210 53.245 52.037 -0.004 0.000 0.719 43 A CB -1.729 17.257 19.000 -0.023 0.000 1.093 43 A HN 1.035 nan 8.150 nan 0.000 0.380 44 S N -0.114 115.574 115.700 -0.019 0.000 2.522 44 S HA 0.294 4.764 4.470 -0.000 0.000 0.227 44 S C 0.637 175.223 174.600 -0.023 0.000 0.986 44 S CA 1.350 59.539 58.200 -0.018 0.000 0.929 44 S CB -0.442 62.746 63.200 -0.020 0.000 0.769 44 S HN 1.978 nan 8.310 nan 0.000 0.529 45 T N 2.150 116.686 114.554 -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 0.467 62.547 62.100 -0.034 0.000 2.936 45 T CB -0.724 68.131 68.868 -0.022 0.000 1.770 45 T HN 0.458 nan 8.240 nan 0.000 0.456 46 R N 1.553 122.019 120.500 -0.055 0.000 2.523 46 R HA 0.607 4.947 4.340 -0.000 0.000 0.278 46 R C 0.202 176.452 176.300 -0.083 0.000 1.150 46 R CA -0.041 56.027 56.100 -0.053 0.000 0.987 46 R CB 1.174 31.445 30.300 -0.049 0.000 1.232 46 R HN 0.409 nan 8.270 nan 0.000 0.424 47 T N 1.582 116.107 114.554 -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 -0.427 61.649 62.100 -0.040 0.000 0.826 47 T CB 0.108 68.948 68.868 -0.047 0.000 1.250 47 T HN 0.352 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 0.525 4.865 4.340 -0.000 0.000 0.271 48 R C 1.009 177.329 176.300 0.032 0.000 1.043 48 R CA 0.398 56.510 56.100 0.020 0.000 1.083 48 R CB 0.384 30.687 30.300 0.006 0.000 0.974 48 R HN 0.286 nan 8.270 nan 0.000 0.436 49 A N 2.569 125.410 122.820 0.036 0.000 2.348 49 A HA -0.020 4.300 4.320 -0.000 0.000 0.224 49 A C 0.578 178.172 177.584 0.017 0.000 1.227 49 A CA 0.134 52.193 52.037 0.037 0.000 0.885 49 A CB 0.168 19.192 19.000 0.041 0.000 0.933 49 A HN 0.814 nan 8.150 nan 0.000 0.506 50 Q N -1.110 118.695 119.800 0.008 0.000 2.303 50 Q HA 0.314 4.654 4.340 -0.000 0.000 0.303 50 Q C 0.256 176.251 176.000 -0.008 0.000 0.831 50 Q CA 0.086 55.887 55.803 -0.004 0.000 1.066 50 Q CB -0.436 28.300 28.738 -0.003 0.000 1.354 50 Q HN 0.073 nan 8.270 nan 0.000 0.394 51 V N 0.061 119.971 119.914 -0.007 0.000 2.469 51 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 51 V C 2.082 178.166 176.094 -0.017 0.000 1.064 51 V CA 2.674 64.969 62.300 -0.010 0.000 1.066 51 V CB 0.295 32.113 31.823 -0.008 0.000 0.667 51 V HN 0.709 nan 8.190 nan 0.000 0.461 52 S N -0.156 115.528 115.700 -0.026 0.000 2.365 52 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 52 S C 1.164 175.743 174.600 -0.036 0.000 1.039 52 S CA 1.741 59.917 58.200 -0.039 0.000 1.033 52 S CB -0.398 62.764 63.200 -0.064 0.000 0.887 52 S HN 0.817 nan 8.310 nan 0.000 0.447 53 K N 0.899 121.280 120.400 -0.030 0.000 5.829 53 K HA -0.115 4.205 4.320 -0.000 0.000 0.459 53 K C -0.488 176.094 176.600 -0.030 0.000 1.139 53 K CA 1.043 57.315 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 0.978 115.513 114.554 -0.033 0.000 2.654 54 T HA 0.790 5.140 4.350 -0.000 0.000 0.289 54 T C 0.545 175.231 174.700 -0.023 0.000 1.062 54 T CA -0.180 61.899 62.100 -0.034 0.000 1.041 54 T CB 0.890 69.723 68.868 -0.058 0.000 1.417 54 T HN 0.638 nan 8.240 nan 0.000 0.510 55 G N 0.492 109.281 108.800 -0.018 0.000 2.590 55 G HA2 0.518 4.478 3.960 -0.000 0.000 0.276 55 G HA3 0.518 4.478 3.960 -0.000 0.000 0.276 55 G C -0.467 174.431 174.900 -0.002 0.000 1.337 55 G CA -0.024 45.072 45.100 -0.006 0.000 1.030 55 G HN 0.782 nan 8.290 nan 0.000 0.534 56 R N -1.822 118.683 120.500 0.007 0.000 3.150 56 R HA 0.617 4.957 4.340 -0.000 0.000 0.236 56 R C -0.221 176.095 176.300 0.027 0.000 1.469 56 R CA -0.904 55.204 56.100 0.014 0.000 1.045 56 R CB 0.462 30.768 30.300 0.010 0.000 1.481 56 R HN 0.479 nan 8.270 nan 0.000 0.506 57 K N -0.868 119.551 120.400 0.032 0.000 0.841 57 K HA -0.217 4.103 4.320 -0.000 0.000 0.809 57 K C -0.707 175.937 176.600 0.075 0.000 2.059 57 K CA 0.789 57.100 56.287 0.041 0.000 1.442 57 K CB -0.659 31.855 32.500 0.024 0.000 2.678 57 K HN 0.561 nan 8.250 nan 0.000 0.259 58 M N -2.192 117.462 119.600 0.091 0.000 3.643 58 M HA 0.302 4.782 4.480 -0.000 0.000 0.321 58 M C -0.717 175.675 176.300 0.153 0.000 1.394 58 M CA -0.544 54.862 55.300 0.176 0.000 0.893 58 M CB 0.659 33.399 32.600 0.233 0.000 1.901 58 M HN 0.497 nan 8.290 nan 0.000 0.513 59 Y N -0.041 120.251 120.300 -0.013 0.000 2.837 59 Y HA 0.437 4.987 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 -0.175 38.105 38.460 -0.300 0.000 1.806 59 Y HN 0.649 nan 8.280 nan 0.000 0.672 60 G N 0.320 109.158 108.800 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 0.366 175.258 174.900 -0.013 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 0.704 120.515 119.800 0.018 0.000 2.217 61 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 61 Q C 1.087 177.113 176.000 0.043 0.000 0.988 61 Q CA 1.371 57.207 55.803 0.055 0.000 0.878 61 Q CB 0.133 28.919 28.738 0.080 0.000 0.909 61 Q HN 0.332 nan 8.270 nan 0.000 0.424 62 K N 0.107 120.523 120.400 0.026 0.000 2.682 62 K HA 0.592 4.912 4.320 -0.000 0.000 0.189 62 K C -0.390 176.219 176.600 0.014 0.000 1.062 62 K CA 0.135 56.435 56.287 0.023 0.000 0.997 62 K CB 0.943 33.456 32.500 0.021 0.000 1.405 62 K HN 0.163 nan 8.250 nan 0.000 0.588 63 G N -1.020 107.788 108.800 0.012 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 -0.001 174.905 174.900 0.010 0.000 1.339 63 G CA 0.110 45.216 45.100 0.010 0.000 0.803 63 G HN 0.073 nan 8.290 nan 0.000 0.482 64 T N -0.795 113.766 114.554 0.012 0.000 13.199 64 T HA -0.286 4.064 4.350 -0.000 0.000 0.419 64 T C 1.436 176.143 174.700 0.011 0.000 1.441 64 T CA 2.842 64.950 62.100 0.012 0.000 2.362 64 T CB -1.474 67.403 68.868 0.015 0.000 2.811 64 T HN 2.226 nan 8.240 nan 0.000 0.634 65 G N 1.439 110.245 108.800 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 -0.165 118.552 118.700 0.028 0.000 2.568 66 N HA -0.247 4.493 4.740 -0.000 0.000 0.277 66 N C 1.568 177.123 175.510 0.076 0.000 1.200 66 N CA 0.021 53.096 53.050 0.042 0.000 0.702 66 N CB -0.156 38.351 38.487 0.034 0.000 0.889 66 N HN 0.600 nan 8.380 nan 0.000 0.546 67 A N 2.400 125.274 122.820 0.091 0.000 1.851 67 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 67 A C 1.536 179.361 177.584 0.403 0.000 1.195 67 A CA 2.115 54.282 52.037 0.217 0.000 0.622 67 A CB -0.192 18.827 19.000 0.032 0.000 0.831 67 A HN 0.787 nan 8.150 nan 0.000 0.444 68 R N -1.428 119.209 120.500 0.227 0.000 3.336 68 R HA -0.183 4.157 4.340 -0.000 0.000 0.260 68 R C -0.164 176.215 176.300 0.133 0.000 1.032 68 R CA 1.271 57.452 56.100 0.135 0.000 0.693 68 R CB -2.578 27.761 30.300 0.065 0.000 1.134 68 R HN 0.840 nan 8.270 nan 0.000 0.433 69 H N -0.807 118.287 119.070 0.040 0.000 4.026 69 H HA 0.576 5.132 4.556 0.000 0.000 0.141 69 H C 0.842 176.199 175.328 0.049 0.000 1.513 69 H CA 0.647 56.727 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 0.409 nan 8.280 nan 0.000 0.549 70 G N 2.129 111.063 108.800 0.224 0.000 2.487 70 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.243 70 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.243 70 G C -0.357 174.588 174.900 0.076 0.000 0.918 70 G CA 0.945 46.116 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 0.120 176.419 176.300 -0.002 0.000 2.385 71 D CA 1.215 55.233 54.000 0.030 0.000 1.073 71 D CB -0.137 40.672 40.800 0.016 0.000 1.107 71 D HN 1.125 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 0.497 4.837 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 -0.237 55.827 56.100 -0.060 0.000 0.991 72 R CB 0.677 30.884 30.300 -0.155 0.000 1.140 72 R HN 0.439 nan 8.270 nan 0.000 0.540 73 S N 3.196 118.888 115.700 -0.013 0.000 2.846 73 S HA 0.154 4.624 4.470 -0.000 0.000 0.249 73 S C -0.335 174.270 174.600 0.009 0.000 1.028 73 S CA -0.290 57.908 58.200 -0.003 0.000 1.043 73 S CB 0.357 63.558 63.200 0.002 0.000 0.990 73 S HN 0.411 nan 8.310 nan 0.000 0.564 74 V N -0.485 119.438 119.914 0.015 0.000 2.864 74 V HA 0.728 4.848 4.120 -0.000 0.000 0.314 74 V C -2.881 173.238 176.094 0.041 0.000 1.073 74 V CA -2.485 59.830 62.300 0.026 0.000 0.956 74 V CB 1.064 32.901 31.823 0.023 0.000 1.023 74 V HN -0.072 nan 8.190 nan 0.000 0.435 75 P HA 0.257 nan 4.420 nan 0.000 0.249 75 P C 0.365 177.696 177.300 0.051 0.000 1.686 75 P CA 0.489 63.618 63.100 0.049 0.000 0.873 75 P CB -0.005 31.723 31.700 0.047 0.000 1.828 76 T N -1.595 112.999 114.554 0.066 0.000 3.234 76 T HA 0.120 4.470 4.350 -0.000 0.000 0.235 76 T C 0.350 175.109 174.700 0.099 0.000 0.971 76 T CA -0.220 61.915 62.100 0.058 0.000 1.292 76 T CB -0.681 68.212 68.868 0.041 0.000 0.994 76 T HN 0.042 nan 8.240 nan 0.000 0.412 77 F N 3.520 123.447 119.950 -0.038 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 -0.409 57.568 58.000 -0.038 0.000 1.232 77 F CB 0.522 39.494 39.000 -0.046 0.000 1.044 77 F HN -0.087 nan 8.300 nan 0.000 0.560 78 V N 7.421 127.459 119.914 0.206 0.000 2.470 78 V HA 0.502 4.622 4.120 -0.000 0.000 0.276 78 V C 0.466 176.758 176.094 0.331 0.000 1.040 78 V CA 0.934 63.338 62.300 0.174 0.000 1.008 78 V CB 0.373 32.202 31.823 0.009 0.000 0.990 78 V HN 1.067 nan 8.190 nan 0.000 0.477 79 G N 3.639 112.559 108.800 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 0.189 175.126 174.900 0.062 0.000 1.017 79 G CA 0.012 45.197 45.100 0.142 0.000 0.750 79 G HN 1.438 nan 8.290 nan 0.000 0.506 80 G N -0.903 107.931 108.800 0.057 0.000 3.253 80 G HA2 0.852 4.812 3.960 -0.000 0.000 0.175 80 G HA3 0.852 4.812 3.960 -0.000 0.000 0.175 80 G C 0.476 175.387 174.900 0.019 0.000 1.098 80 G CA 0.522 45.631 45.100 0.015 0.000 0.790 80 G HN 1.165 nan 8.290 nan 0.000 0.648 81 G N -1.835 106.974 108.800 0.014 0.000 3.211 81 G HA2 0.551 4.511 3.960 -0.000 0.000 0.167 81 G HA3 0.551 4.511 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 0.812 45.922 45.100 0.015 0.000 0.928 81 G HN 1.529 nan 8.290 nan 0.000 0.607 82 V N -4.248 115.684 119.914 0.030 0.000 3.432 82 V HA 0.636 4.756 4.120 -0.000 0.000 0.290 82 V C 0.620 176.761 176.094 0.077 0.000 1.591 82 V CA 0.714 63.044 62.300 0.049 0.000 1.069 82 V CB -0.528 31.323 31.823 0.047 0.000 0.892 82 V HN 2.477 nan 8.190 nan 0.000 0.436 83 A N 1.069 123.931 122.820 0.070 0.000 2.431 83 A HA 0.224 4.544 4.320 -0.000 0.000 0.685 83 A C -0.074 177.645 177.584 0.225 0.000 0.140 83 A CA 0.309 52.412 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 2.346 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 0.768 176.565 175.800 -0.005 0.000 1.253 84 F CA 2.161 60.158 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 2.934 nan 8.300 nan 0.000 0.723 85 G N 3.668 111.935 108.800 -0.888 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 0.309 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 -0.161 0.000 0.986 86 P CB 0.422 32.053 31.700 -0.116 0.000 1.105 87 K N 5.833 126.173 120.400 -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 -1.810 54.439 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 0.026 nan 8.250 nan 0.000 0.461 88 P HA -0.365 nan 4.420 nan 0.000 0.227 88 P C -1.105 176.189 177.300 -0.010 0.000 0.926 88 P CA 1.964 65.055 63.100 -0.016 0.000 1.077 88 P CB -0.164 31.529 31.700 -0.012 0.000 0.699 89 R N -4.375 116.109 120.500 -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 0.550 56.621 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 0.206 nan 8.270 nan 0.000 0.510 90 S N 1.802 117.510 115.700 0.012 0.000 2.701 90 S HA 0.233 4.703 4.470 -0.000 0.000 0.242 90 S C -0.985 173.711 174.600 0.161 0.000 1.025 90 S CA -0.223 58.026 58.200 0.081 0.000 1.016 90 S CB 0.192 63.397 63.200 0.008 0.000 0.977 90 S HN 0.473 nan 8.310 nan 0.000 0.546 91 Y N 1.593 121.796 120.300 -0.161 0.000 2.745 91 Y HA -0.166 4.384 4.550 0.000 0.000 0.075 91 Y C -0.959 174.740 175.900 -0.335 0.000 1.883 91 Y CA 0.073 58.027 58.100 -0.243 0.000 1.216 91 Y CB -1.290 37.096 38.460 -0.123 0.000 1.866 91 Y HN 0.249 nan 8.280 nan 0.000 0.294 92 D N 3.973 124.071 120.400 -0.503 0.000 2.479 92 D HA 0.425 5.065 4.640 -0.000 0.000 0.247 92 D C -0.699 175.300 176.300 -0.501 0.000 1.119 92 D CA -0.093 53.674 54.000 -0.389 0.000 0.922 92 D CB 0.129 40.778 40.800 -0.252 0.000 1.014 92 D HN 0.239 nan 8.370 nan 0.000 0.510 93 Y N -0.731 119.668 120.300 0.166 0.000 2.553 93 Y HA 0.341 4.891 4.550 -0.000 0.000 0.347 93 Y C 1.368 177.480 175.900 0.353 0.000 1.019 93 Y CA -1.035 57.202 58.100 0.228 0.000 1.032 93 Y CB 1.883 40.515 38.460 0.286 0.000 1.284 93 Y HN -0.096 nan 8.280 nan 0.000 0.466 94 T N 0.875 115.686 114.554 0.427 0.000 3.026 94 T HA 0.165 4.515 4.350 -0.000 0.000 0.245 94 T C -0.197 174.527 174.700 0.041 0.000 1.004 94 T CA -0.049 62.257 62.100 0.345 0.000 1.069 94 T CB 0.160 69.131 68.868 0.172 0.000 1.005 94 T HN 0.618 nan 8.240 nan 0.000 0.472 95 L N 1.561 122.712 121.223 -0.119 0.000 2.619 95 L HA -0.076 4.264 4.340 -0.000 0.000 0.533 95 L C -2.880 173.811 176.870 -0.299 0.000 1.002 95 L CA -0.897 53.704 54.840 -0.397 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 0.046 177.251 177.300 -0.158 0.000 1.173 96 P CA 0.027 63.050 63.100 -0.128 0.000 0.760 96 P CB 0.462 32.107 31.700 -0.093 0.000 0.783 97 R N 2.386 122.821 120.500 -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 0.549 56.590 56.100 -0.097 0.000 1.047 97 R CB -0.112 30.157 30.300 -0.052 0.000 0.955 97 R HN 0.624 nan 8.270 nan 0.000 0.481 98 Q N 0.942 120.705 119.800 -0.062 0.000 1.937 98 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 98 Q C 0.120 176.091 176.000 -0.048 0.000 0.977 98 Q CA 0.842 56.619 55.803 -0.043 0.000 0.836 98 Q CB 0.126 28.844 28.738 -0.034 0.000 0.899 98 Q HN -0.010 nan 8.270 nan 0.000 0.437 99 V N 3.223 123.104 119.914 -0.055 0.000 2.442 99 V HA -0.048 4.072 4.120 -0.000 0.000 0.272 99 V C 1.172 177.227 176.094 -0.065 0.000 0.989 99 V CA 1.305 63.574 62.300 -0.052 0.000 1.123 99 V CB -0.152 31.640 31.823 -0.052 0.000 1.008 99 V HN 0.486 nan 8.190 nan 0.000 0.469 100 R N 3.048 123.521 120.500 -0.045 0.000 2.843 100 R HA 0.064 4.404 4.340 -0.000 0.000 0.045 100 R C 0.700 176.992 176.300 -0.014 0.000 0.808 100 R CA -0.210 55.866 56.100 -0.040 0.000 2.872 100 R CB 0.242 30.507 30.300 -0.058 0.000 1.270 100 R HN 0.584 nan 8.270 nan 0.000 0.510 101 Q N 1.564 121.358 119.800 -0.011 0.000 2.412 101 Q HA 0.287 4.627 4.340 -0.000 0.000 0.298 101 Q C 0.537 176.537 176.000 -0.001 0.000 0.938 101 Q CA 0.214 56.017 55.803 -0.000 0.000 0.968 101 Q CB 0.979 29.718 28.738 0.002 0.000 1.187 101 Q HN 0.414 nan 8.270 nan 0.000 0.421 102 L N -3.726 117.495 121.223 -0.003 0.000 3.003 102 L HA 0.118 4.458 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 55.329 54.840 -0.003 0.000 1.555 102 L CB -0.396 41.659 42.059 -0.006 0.000 2.586 102 L HN 0.328 nan 8.230 nan 0.000 0.563 103 G N 1.092 109.887 108.800 -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 0.912 46.007 45.100 -0.008 0.000 0.767 103 G HN 0.214 nan 8.290 nan 0.000 0.550 104 L N 1.177 122.403 121.223 0.004 0.000 2.056 104 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 104 L C 3.114 179.989 176.870 0.008 0.000 1.078 104 L CA 2.093 56.939 54.840 0.011 0.000 0.749 104 L CB -1.185 40.884 42.059 0.018 0.000 0.901 104 L HN 0.316 nan 8.230 nan 0.000 0.433 105 A N -0.783 122.040 122.820 0.006 0.000 2.019 105 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 105 A C 2.046 179.631 177.584 0.002 0.000 1.164 105 A CA 1.563 53.602 52.037 0.005 0.000 0.644 105 A CB -0.338 18.665 19.000 0.003 0.000 0.805 105 A HN 0.432 nan 8.150 nan 0.000 0.449 106 M N -0.681 118.919 119.600 -0.000 0.000 2.476 106 M HA 0.074 4.554 4.480 -0.000 0.000 0.262 106 M C 1.946 178.244 176.300 -0.003 0.000 1.079 106 M CA 1.006 56.304 55.300 -0.003 0.000 1.104 106 M CB -1.300 31.297 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 0.198 4.518 4.320 -0.000 0.000 0.228 107 A C 1.280 178.862 177.584 -0.002 0.000 1.275 107 A CA 0.316 52.352 52.037 -0.002 0.000 0.875 107 A CB -0.454 18.547 19.000 0.002 0.000 0.925 107 A HN 0.348 nan 8.150 nan 0.000 0.493 108 I N -1.644 118.926 120.570 -0.001 0.000 4.102 108 I HA 0.196 4.366 4.170 -0.000 0.000 0.325 108 I C 1.838 177.953 176.117 -0.003 0.000 1.471 108 I CA 0.505 61.804 61.300 -0.001 0.000 1.133 108 I CB -1.137 36.864 38.000 0.003 0.000 1.184 108 I HN 0.212 nan 8.210 nan 0.000 0.451 109 A N 1.436 124.254 122.820 -0.005 0.000 1.837 109 A HA -0.150 4.170 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 2.387 54.420 52.037 -0.006 0.000 0.632 109 A CB -0.583 18.413 19.000 -0.008 0.000 0.843 109 A HN 0.361 nan 8.150 nan 0.000 0.448 110 S N -1.852 113.843 115.700 -0.009 0.000 2.539 110 S HA 0.171 4.641 4.470 -0.000 0.000 0.221 110 S C 1.485 176.078 174.600 -0.010 0.000 0.987 110 S CA 0.119 58.313 58.200 -0.010 0.000 0.929 110 S CB 0.191 63.384 63.200 -0.012 0.000 0.832 110 S HN 0.494 nan 8.310 nan 0.000 0.492 111 R N 1.656 122.150 120.500 -0.009 0.000 2.310 111 R HA 0.177 4.517 4.340 -0.000 0.000 0.202 111 R C 1.963 178.259 176.300 -0.006 0.000 0.933 111 R CA 0.325 56.420 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 0.769 120.566 119.800 -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 2.016 57.817 55.803 -0.003 0.000 0.862 112 Q CB -0.111 28.625 28.738 -0.003 0.000 0.905 112 Q HN 0.325 nan 8.270 nan 0.000 0.429 113 E N -0.211 119.985 120.200 -0.007 0.000 2.209 113 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 113 E C 0.196 176.789 176.600 -0.010 0.000 0.993 113 E CA 0.857 57.252 56.400 -0.010 0.000 0.819 113 E CB -0.852 28.841 29.700 -0.012 0.000 0.745 113 E HN 0.443 nan 8.360 nan 0.000 0.477 114 G N 0.084 108.879 108.800 -0.009 0.000 2.265 114 G HA2 0.250 4.210 3.960 -0.000 0.000 0.240 114 G HA3 0.250 4.210 3.960 -0.000 0.000 0.240 114 G C 0.380 175.276 174.900 -0.006 0.000 1.270 114 G CA 0.004 45.099 45.100 -0.008 0.000 0.901 114 G HN 0.315 nan 8.290 nan 0.000 0.507 115 G N 1.268 110.062 108.800 -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 -0.124 174.776 174.900 0.000 0.000 1.288 115 G CA -0.039 45.056 45.100 -0.009 0.000 0.901 115 G HN 0.846 nan 8.290 nan 0.000 0.516 116 K N 1.170 121.574 120.400 0.006 0.000 2.562 116 K HA 0.756 5.076 4.320 -0.000 0.000 0.267 116 K C -0.380 176.233 176.600 0.021 0.000 0.938 116 K CA -0.903 55.393 56.287 0.015 0.000 0.840 116 K CB 1.590 34.099 32.500 0.015 0.000 1.390 116 K HN 0.827 nan 8.250 nan 0.000 0.428 117 L N -2.250 118.991 121.223 0.030 0.000 2.966 117 L HA 0.768 5.108 4.340 -0.000 0.000 0.290 117 L C -1.497 175.398 176.870 0.043 0.000 0.933 117 L CA -1.241 53.621 54.840 0.036 0.000 1.053 117 L CB 1.139 43.225 42.059 0.044 0.000 1.631 117 L HN 0.456 nan 8.230 nan 0.000 0.350 118 V N 0.574 120.516 119.914 0.047 0.000 2.531 118 V HA 0.994 5.114 4.120 -0.000 0.000 0.301 118 V C -0.381 175.749 176.094 0.059 0.000 1.034 118 V CA 0.658 62.987 62.300 0.048 0.000 0.865 118 V CB 1.108 32.953 31.823 0.037 0.000 0.995 118 V HN 1.406 nan 8.190 nan 0.000 0.424 119 A N 4.909 127.768 122.820 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 0.071 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 2.519 122.474 119.914 0.069 0.000 2.462 120 V HA 0.398 4.518 4.120 -0.000 0.000 0.288 120 V C 0.309 176.451 176.094 0.080 0.000 1.020 120 V CA 0.202 62.547 62.300 0.075 0.000 0.857 120 V CB 0.548 32.417 31.823 0.076 0.000 1.013 120 V HN 1.324 nan 8.190 nan 0.000 0.431 121 D N 4.342 124.814 120.400 0.121 0.000 4.002 121 D HA -0.234 4.406 4.640 -0.000 0.000 0.429 121 D C 0.758 177.113 176.300 0.093 0.000 0.498 121 D CA 2.255 56.396 54.000 0.235 0.000 1.251 121 D CB -0.973 40.047 40.800 0.367 0.000 0.472 121 D HN 1.247 nan 8.370 nan 0.000 0.263 122 G N -3.106 105.814 108.800 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 -0.939 174.014 174.900 0.089 0.000 1.441 122 G CA -0.332 44.769 45.100 0.001 0.000 0.964 122 G HN 0.230 nan 8.290 nan 0.000 0.540 123 F N 0.910 120.765 119.950 -0.158 0.000 2.553 123 F HA 0.293 4.820 4.527 -0.000 0.000 0.282 123 F C 1.591 177.343 175.800 -0.081 0.000 1.089 123 F CA 0.174 58.115 58.000 -0.098 0.000 1.411 123 F CB 0.837 39.763 39.000 -0.122 0.000 1.125 123 F HN 0.430 nan 8.300 nan 0.000 0.610 124 D N 1.149 121.623 120.400 0.124 0.000 2.494 124 D HA 0.092 4.732 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 0.420 54.469 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 0.210 176.335 176.117 0.013 0.000 1.155 125 I CA -0.768 60.589 61.300 0.096 0.000 0.959 125 I CB 1.505 39.638 38.000 0.220 0.000 1.332 125 I HN -0.138 nan 8.210 nan 0.000 0.483 126 A N 0.699 123.504 122.820 -0.025 0.000 2.538 126 A HA 0.350 4.670 4.320 -0.000 0.000 0.214 126 A C 0.638 178.154 177.584 -0.114 0.000 2.355 126 A CA 0.986 52.984 52.037 -0.064 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 -0.082 120.248 120.400 -0.117 0.000 2.256 127 D HA 0.552 5.192 4.640 -0.000 0.000 0.279 127 D C 0.307 176.474 176.300 -0.221 0.000 1.209 127 D CA 0.584 54.498 54.000 -0.142 0.000 0.946 127 D CB -0.123 40.615 40.800 -0.103 0.000 0.914 127 D HN 0.735 nan 8.370 nan 0.000 0.278 128 A N -1.700 120.998 122.820 -0.203 0.000 2.540 128 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 128 A C -0.578 176.905 177.584 -0.168 0.000 1.056 128 A CA -0.602 51.274 52.037 -0.268 0.000 0.700 128 A CB 1.716 20.577 19.000 -0.231 0.000 1.280 128 A HN 0.291 nan 8.150 nan 0.000 0.398 129 K N 0.353 120.657 120.400 -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 0.940 57.185 56.287 -0.071 0.000 1.051 129 K CB 0.055 32.527 32.500 -0.047 0.000 1.547 129 K HN 1.679 nan 8.250 nan 0.000 0.505 130 T N 0.499 115.042 114.554 -0.018 0.000 1.821 130 T HA -0.254 4.096 4.350 -0.000 0.000 0.600 130 T C 0.217 174.987 174.700 0.117 0.000 0.922 130 T CA 2.113 64.277 62.100 0.105 0.000 3.215 130 T CB -0.477 68.448 68.868 0.096 0.000 1.808 130 T HN 0.579 nan 8.240 nan 0.000 0.359 131 K N 2.810 123.309 120.400 0.164 0.000 3.001 131 K HA 0.186 4.506 4.320 -0.000 0.000 0.241 131 K C 1.441 178.131 176.600 0.149 0.000 2.102 131 K CA -0.097 56.262 56.287 0.120 0.000 1.314 131 K CB -0.138 32.410 32.500 0.080 0.000 2.395 131 K HN 0.335 nan 8.250 nan 0.000 0.470 132 N N 0.454 119.255 118.700 0.169 0.000 2.270 132 N HA 0.003 4.743 4.740 -0.000 0.000 0.198 132 N C 0.941 176.610 175.510 0.265 0.000 1.117 132 N CA 0.111 53.266 53.050 0.175 0.000 0.845 132 N CB 0.351 38.922 38.487 0.140 0.000 0.980 132 N HN 0.147 nan 8.380 nan 0.000 0.486 133 F N 1.925 121.952 119.950 0.128 0.000 2.179 133 F HA 0.100 4.627 4.527 -0.000 0.000 0.292 133 F C 2.097 178.067 175.800 0.282 0.000 1.089 133 F CA 0.853 58.955 58.000 0.169 0.000 1.295 133 F CB -0.222 38.839 39.000 0.103 0.000 1.041 133 F HN 0.030 nan 8.300 nan 0.000 0.487 134 I N -2.384 118.332 120.570 0.244 0.000 2.617 134 I HA -0.043 4.127 4.170 -0.000 0.000 0.256 134 I C 2.315 178.462 176.117 0.049 0.000 1.167 134 I CA 1.390 62.756 61.300 0.110 0.000 1.469 134 I CB -1.018 37.062 38.000 0.133 0.000 1.098 134 I HN 0.153 nan 8.210 nan 0.000 0.436 135 S N 1.902 117.666 115.700 0.107 0.000 2.474 135 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 135 S C 1.817 176.457 174.600 0.068 0.000 0.997 135 S CA 0.886 59.130 58.200 0.072 0.000 0.949 135 S CB -0.724 62.535 63.200 0.098 0.000 0.766 135 S HN 0.802 nan 8.310 nan 0.000 0.517 136 W N 1.762 123.032 121.300 -0.049 0.000 2.402 136 W HA 0.126 4.786 4.660 -0.000 0.000 0.286 136 W C 0.812 177.286 176.519 -0.075 0.000 1.221 136 W CA 0.453 57.755 57.345 -0.071 0.000 1.257 136 W CB -0.724 28.649 29.460 -0.144 0.000 1.120 136 W HN 0.377 nan 8.180 nan 0.000 0.551 137 A N 2.337 124.707 122.820 -0.749 0.000 3.004 137 A HA 0.043 4.363 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 0.697 52.212 52.037 -0.869 0.000 1.424 137 A CB -0.899 17.772 19.000 -0.548 0.000 1.005 137 A HN 0.457 nan 8.150 nan 0.000 0.631 138 K N -0.477 119.696 120.400 -0.379 0.000 2.589 138 K HA 0.106 4.426 4.320 -0.000 0.000 0.218 138 K C 0.998 177.494 176.600 -0.172 0.000 1.468 138 K CA 0.085 56.256 56.287 -0.193 0.000 1.002 138 K CB 0.238 32.685 32.500 -0.088 0.000 1.200 138 K HN 0.518 nan 8.250 nan 0.000 0.614 139 Q N 1.425 121.079 119.800 -0.243 0.000 2.344 139 Q HA 0.001 4.341 4.340 -0.000 0.000 0.212 139 Q C -0.667 175.231 176.000 -0.170 0.000 0.943 139 Q CA 0.864 56.589 55.803 -0.131 0.000 0.955 139 Q CB -0.005 28.735 28.738 0.002 0.000 1.000 139 Q HN 0.438 nan 8.270 nan 0.000 0.488 140 N N -3.446 115.129 118.700 -0.208 0.000 1.890 140 N HA 0.082 4.822 4.740 -0.000 0.000 0.221 140 N C 0.115 175.534 175.510 -0.150 0.000 1.445 140 N CA 0.106 53.056 53.050 -0.167 0.000 0.703 140 N CB 0.128 38.495 38.487 -0.200 0.000 1.071 140 N HN 0.109 nan 8.380 nan 0.000 0.582 141 G N 0.908 109.617 108.800 -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 -0.603 174.210 174.900 -0.146 0.000 1.089 141 G CA 0.081 45.105 45.100 -0.126 0.000 0.939 141 G HN 0.234 nan 8.290 nan 0.000 0.499 142 L N 0.518 121.626 121.223 -0.192 0.000 2.935 142 L HA 0.444 4.784 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 0.338 55.062 54.840 -0.194 0.000 0.969 142 L CB 0.471 42.374 42.059 -0.259 0.000 1.320 142 L HN 0.252 nan 8.230 nan 0.000 0.511 143 D N 0.557 120.882 120.400 -0.126 0.000 2.881 143 D HA 0.414 5.054 4.640 -0.000 0.000 0.325 143 D C 0.599 176.839 176.300 -0.100 0.000 1.621 143 D CA 0.226 54.181 54.000 -0.074 0.000 0.785 143 D CB 1.035 41.809 40.800 -0.043 0.000 1.233 143 D HN 0.402 nan 8.370 nan 0.000 0.447 144 G N -0.013 108.686 108.800 -0.168 0.000 2.491 144 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.232 144 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.232 144 G C 0.523 175.318 174.900 -0.175 0.000 1.609 144 G CA 0.007 44.970 45.100 -0.229 0.000 0.880 144 G HN 0.116 nan 8.290 nan 0.000 0.515 145 T N -1.638 112.818 114.554 -0.163 0.000 3.177 145 T HA 0.297 4.647 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 0.933 62.959 62.100 -0.124 0.000 0.846 145 T CB 1.021 69.828 68.868 -0.102 0.000 1.256 145 T HN 0.427 nan 8.240 nan 0.000 0.601 146 E N 0.297 120.425 120.200 -0.120 0.000 2.623 146 E HA 0.539 4.889 4.350 -0.000 0.000 0.146 146 E C -0.158 176.397 176.600 -0.076 0.000 0.887 146 E CA -0.466 55.882 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 -0.201 nan 8.360 nan 0.000 0.407 147 K N -0.667 119.723 120.400 -0.016 0.000 2.548 147 K HA 0.352 4.672 4.320 -0.000 0.000 0.209 147 K C -0.738 175.844 176.600 -0.029 0.000 1.420 147 K CA 0.444 56.781 56.287 0.084 0.000 0.985 147 K CB 0.976 33.632 32.500 0.260 0.000 1.249 147 K HN 0.283 nan 8.250 nan 0.000 0.557 148 V N 2.569 122.446 119.914 -0.062 0.000 3.478 148 V HA -0.229 3.891 4.120 -0.000 0.000 0.490 148 V C -0.136 175.803 176.094 -0.259 0.000 0.682 148 V CA -0.026 62.185 62.300 -0.148 0.000 2.029 148 V CB -1.074 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 6.114 127.299 121.223 -0.062 0.000 2.399 149 L HA 0.822 5.162 4.340 -0.000 0.000 0.266 149 L C -0.221 176.630 176.870 -0.032 0.000 1.114 149 L CA -0.384 54.456 54.840 0.001 0.000 0.804 149 L CB 1.186 43.287 42.059 0.070 0.000 1.146 149 L HN 0.644 nan 8.230 nan 0.000 0.451 150 L N 4.998 126.222 121.223 0.001 0.000 2.431 150 L HA 0.543 4.883 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 -0.561 54.290 54.840 0.020 0.000 0.822 150 L CB 1.862 43.922 42.059 0.001 0.000 1.310 150 L HN 0.529 nan 8.230 nan 0.000 0.409 151 V N -0.934 119.015 119.914 0.058 0.000 5.048 151 V HA 0.279 4.399 4.120 -0.000 0.000 0.133 151 V C 0.251 176.383 176.094 0.063 0.000 1.124 151 V CA 0.794 63.132 62.300 0.063 0.000 1.228 151 V CB 0.883 32.742 31.823 0.059 0.000 1.711 151 V HN 1.054 nan 8.190 nan 0.000 0.586 152 T N 0.667 115.259 114.554 0.063 0.000 0.541 152 T HA -0.254 4.096 4.350 -0.000 0.000 0.774 152 T C -0.638 174.094 174.700 0.053 0.000 0.992 152 T CA 0.834 62.972 62.100 0.064 0.000 4.077 152 T CB -0.952 67.962 68.868 0.076 0.000 2.303 152 T HN 0.872 nan 8.240 nan 0.000 0.398 153 D N 0.410 120.839 120.400 0.048 0.000 2.429 153 D HA 0.489 5.129 4.640 -0.000 0.000 0.255 153 D C -0.017 176.301 176.300 0.030 0.000 1.257 153 D CA -0.418 53.604 54.000 0.037 0.000 0.890 153 D CB 0.364 41.184 40.800 0.033 0.000 1.267 153 D HN 0.537 nan 8.370 nan 0.000 0.521 154 D N 1.432 121.849 120.400 0.029 0.000 2.119 154 D HA -0.055 4.585 4.640 -0.000 0.000 0.311 154 D C -0.292 176.015 176.300 0.011 0.000 1.155 154 D CA 0.240 54.251 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 1.459 121.669 120.200 0.017 0.000 2.202 155 E HA -0.293 4.057 4.350 -0.000 0.000 0.169 155 E C -0.030 176.570 176.600 0.000 0.000 1.536 155 E CA 1.008 57.415 56.400 0.012 0.000 0.664 155 E CB -1.709 27.999 29.700 0.014 0.000 1.064 155 E HN 0.313 nan 8.360 nan 0.000 0.327 156 N N -0.382 118.314 118.700 -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 -0.035 0.000 1.133 156 N CA 0.811 53.848 53.050 -0.021 0.000 0.712 156 N CB 1.139 39.609 38.487 -0.028 0.000 1.868 156 N HN 0.241 nan 8.380 nan 0.000 0.741 157 T N 0.306 114.844 114.554 -0.027 0.000 3.424 157 T HA 0.374 4.724 4.350 -0.000 0.000 0.293 157 T C -1.055 173.653 174.700 0.014 0.000 0.788 157 T CA -0.335 61.740 62.100 -0.042 0.000 1.337 157 T CB 0.850 69.650 68.868 -0.114 0.000 0.948 157 T HN 0.217 nan 8.240 nan 0.000 0.534 158 R N 2.056 122.576 120.500 0.033 0.000 2.487 158 R HA 0.230 4.570 4.340 -0.000 0.000 0.159 158 R C -1.113 175.217 176.300 0.049 0.000 1.227 158 R CA -0.213 55.924 56.100 0.063 0.000 0.887 158 R CB -0.061 30.276 30.300 0.062 0.000 1.348 158 R HN 0.454 nan 8.270 nan 0.000 0.623 159 R N 0.828 121.354 120.500 0.043 0.000 3.090 159 R HA 0.517 4.857 4.340 -0.000 0.000 0.264 159 R C -1.699 174.617 176.300 0.027 0.000 1.380 159 R CA 0.587 56.707 56.100 0.034 0.000 0.952 159 R CB 0.592 30.906 30.300 0.023 0.000 1.428 159 R HN 0.301 nan 8.270 nan 0.000 0.371 160 A N 1.882 124.722 122.820 0.034 0.000 2.822 160 A HA 0.504 4.824 4.320 -0.000 0.000 0.208 160 A C -0.749 176.850 177.584 0.025 0.000 1.653 160 A CA 0.329 52.381 52.037 0.025 0.000 1.521 160 A CB 0.318 19.338 19.000 0.034 0.000 1.031 160 A HN 0.773 nan 8.150 nan 0.000 0.756 161 A N 0.387 123.220 122.820 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 0.024 0.000 1.225 161 A CA -0.131 51.916 52.037 0.017 0.000 0.980 161 A CB 0.098 19.129 19.000 0.050 0.000 1.414 161 A HN 0.541 nan 8.150 nan 0.000 0.721 162 R N 1.684 122.184 120.500 -0.001 0.000 2.343 162 R HA 0.608 4.948 4.340 -0.000 0.000 0.320 162 R C -0.878 175.414 176.300 -0.014 0.000 0.956 162 R CA -0.333 55.777 56.100 0.016 0.000 0.836 162 R CB 0.650 30.960 30.300 0.016 0.000 1.151 162 R HN 0.702 nan 8.270 nan 0.000 0.450 163 N N 1.806 120.524 118.700 0.030 0.000 3.229 163 N HA 0.224 4.964 4.740 -0.000 0.000 0.315 163 N C 0.150 175.706 175.510 0.076 0.000 1.520 163 N CA -0.575 52.484 53.050 0.014 0.000 0.769 163 N CB 1.554 40.044 38.487 0.005 0.000 1.766 163 N HN 0.163 nan 8.380 nan 0.000 0.618 164 V N 0.005 119.976 119.914 0.095 0.000 2.922 164 V HA 0.071 4.191 4.120 -0.000 0.000 0.242 164 V C 1.367 177.544 176.094 0.139 0.000 1.094 164 V CA 1.142 63.502 62.300 0.100 0.000 1.106 164 V CB 0.153 32.022 31.823 0.077 0.000 0.799 164 V HN 0.591 nan 8.190 nan 0.000 0.474 165 S N -2.206 113.627 115.700 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 57.867 58.200 0.204 0.000 0.942 165 S CB 0.267 63.570 63.200 0.173 0.000 0.881 165 S HN 0.530 nan 8.310 nan 0.000 0.503 166 W N 3.051 124.374 121.300 0.038 0.000 1.457 166 W HA 0.285 4.945 4.660 -0.000 0.000 0.588 166 W C 1.146 177.719 176.519 0.089 0.000 1.238 166 W CA -0.259 57.113 57.345 0.044 0.000 1.241 166 W CB -1.183 28.291 29.460 0.024 0.000 2.901 166 W HN -0.029 nan 8.180 nan 0.000 0.749 167 V N -0.425 119.717 119.914 0.380 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 0.241 0.000 1.071 167 V CA -0.950 61.489 62.300 0.232 0.000 1.063 167 V CB 0.784 32.616 31.823 0.015 0.000 1.123 167 V HN 0.282 nan 8.190 nan 0.000 0.464 168 S N -0.136 115.740 115.700 0.293 0.000 2.786 168 S HA 0.772 5.242 4.470 -0.000 0.000 0.307 168 S C 0.058 174.752 174.600 0.157 0.000 1.121 168 S CA 0.100 58.461 58.200 0.268 0.000 0.975 168 S CB 1.839 65.245 63.200 0.343 0.000 1.220 168 S HN 1.424 nan 8.310 nan 0.000 0.550 169 V N 0.500 120.499 119.914 0.141 0.000 3.041 169 V HA 0.226 4.346 4.120 -0.000 0.000 0.243 169 V C -1.050 175.107 176.094 0.104 0.000 1.684 169 V CA 0.328 62.687 62.300 0.099 0.000 1.063 169 V CB -0.387 31.480 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 -2.059 174.876 176.870 0.108 0.000 1.088 170 L CA 0.268 55.177 54.840 0.115 0.000 0.969 170 L CB -1.613 40.532 42.059 0.143 0.000 1.399 170 L HN 0.279 nan 8.230 nan 0.000 0.458 171 P HA 0.573 nan 4.420 nan 0.000 0.298 171 P C -0.387 176.951 177.300 0.062 0.000 1.341 171 P CA -0.723 62.421 63.100 0.074 0.000 0.988 171 P CB 2.957 34.696 31.700 0.064 0.000 1.265 172 V N -0.057 119.893 119.914 0.061 0.000 3.623 172 V HA 0.279 4.399 4.120 -0.000 0.000 0.283 172 V C 1.026 177.149 176.094 0.048 0.000 1.643 172 V CA 0.405 62.735 62.300 0.051 0.000 1.121 172 V CB -0.248 31.607 31.823 0.054 0.000 0.933 172 V HN 0.797 nan 8.190 nan 0.000 0.420 173 A N -0.144 122.707 122.820 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 0.048 0.000 1.215 173 A CA 1.492 53.558 52.037 0.048 0.000 1.065 173 A CB -1.735 17.289 19.000 0.040 0.000 1.148 173 A HN 1.356 nan 8.150 nan 0.000 0.904 174 G N -1.869 106.964 108.800 0.055 0.000 3.122 174 G HA2 0.788 4.748 3.960 -0.000 0.000 0.180 174 G HA3 0.788 4.748 3.960 -0.000 0.000 0.180 174 G C 0.183 175.120 174.900 0.062 0.000 1.279 174 G CA 0.393 45.526 45.100 0.054 0.000 0.987 174 G HN 1.728 nan 8.290 nan 0.000 0.589 175 V N -1.974 117.977 119.914 0.062 0.000 2.966 175 V HA 0.787 4.907 4.120 -0.000 0.000 0.317 175 V C -0.419 175.728 176.094 0.088 0.000 1.070 175 V CA -1.025 61.315 62.300 0.067 0.000 1.008 175 V CB 1.572 33.428 31.823 0.054 0.000 1.070 175 V HN 0.855 nan 8.190 nan 0.000 0.457 176 N N 0.818 119.576 118.700 0.097 0.000 2.648 176 N HA 0.294 5.034 4.740 -0.000 0.000 0.272 176 N C 0.109 175.697 175.510 0.130 0.000 1.118 176 N CA -0.511 52.621 53.050 0.136 0.000 0.973 176 N CB 2.212 40.811 38.487 0.186 0.000 1.565 176 N HN 0.488 nan 8.380 nan 0.000 0.542 177 V N 2.938 122.934 119.914 0.137 0.000 2.469 177 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 177 V C 1.860 178.038 176.094 0.140 0.000 1.064 177 V CA 1.497 63.866 62.300 0.115 0.000 1.066 177 V CB -0.907 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 2.349 122.690 120.300 0.068 0.000 2.365 178 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 178 Y C 0.577 176.497 175.900 0.032 0.000 1.162 178 Y CA 1.544 59.677 58.100 0.055 0.000 1.260 178 Y CB -0.317 38.179 38.460 0.060 0.000 0.976 178 Y HN 0.486 nan 8.280 nan 0.000 0.548 179 D N -0.269 120.073 120.400 -0.096 0.000 2.879 179 D HA 0.193 4.833 4.640 -0.000 0.000 0.351 179 D C 0.484 176.753 176.300 -0.052 0.000 1.239 179 D CA 0.221 54.118 54.000 -0.171 0.000 0.771 179 D CB -0.421 40.327 40.800 -0.087 0.000 1.176 179 D HN 0.482 nan 8.370 nan 0.000 0.496 180 I N -3.291 117.250 120.570 -0.049 0.000 4.147 180 I HA 0.391 4.561 4.170 -0.000 0.000 0.329 180 I C 0.353 176.453 176.117 -0.029 0.000 1.424 180 I CA -0.185 61.107 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 0.125 nan 8.210 nan 0.000 0.417 181 L N -0.248 120.934 121.223 -0.068 0.000 3.617 181 L HA 0.332 4.672 4.340 -0.000 0.000 0.336 181 L C 2.103 178.901 176.870 -0.121 0.000 1.141 181 L CA 0.042 54.841 54.840 -0.068 0.000 1.225 181 L CB -0.006 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 0.403 120.778 120.500 -0.208 0.000 2.112 182 R HA -0.101 4.239 4.340 -0.000 0.000 0.242 182 R C 0.070 176.093 176.300 -0.460 0.000 1.137 182 R CA 1.210 57.075 56.100 -0.391 0.000 0.944 182 R CB -0.635 29.323 30.300 -0.571 0.000 0.857 182 R HN 0.367 nan 8.270 nan 0.000 0.435 183 H N 0.674 119.705 119.070 -0.066 0.000 2.683 183 H HA 0.068 4.624 4.556 0.000 0.000 0.270 183 H C 0.366 175.667 175.328 -0.044 0.000 1.201 183 H CA -0.789 55.229 56.048 -0.050 0.000 1.277 183 H CB 1.125 30.863 29.762 -0.039 0.000 1.400 183 H HN 0.079 nan 8.280 nan 0.000 0.504 184 D N 2.089 122.513 120.400 0.040 0.000 2.382 184 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 184 D C 0.297 176.601 176.300 0.008 0.000 1.026 184 D CA 1.534 55.538 54.000 0.007 0.000 0.913 184 D CB 0.392 41.186 40.800 -0.010 0.000 0.894 184 D HN 0.215 nan 8.370 nan 0.000 0.453 185 R N -0.170 120.341 120.500 0.017 0.000 2.247 185 R HA 0.377 4.717 4.340 -0.000 0.000 0.329 185 R C -0.740 175.572 176.300 0.019 0.000 1.014 185 R CA -0.398 55.705 56.100 0.004 0.000 0.907 185 R CB 0.507 30.798 30.300 -0.015 0.000 1.146 185 R HN 0.080 nan 8.270 nan 0.000 0.499 186 L N 3.806 125.041 121.223 0.020 0.000 2.456 186 L HA 0.206 4.546 4.340 -0.000 0.000 0.277 186 L C 0.023 176.908 176.870 0.025 0.000 1.124 186 L CA -0.458 54.399 54.840 0.028 0.000 0.880 186 L CB 0.057 42.130 42.059 0.023 0.000 1.192 186 L HN 0.262 nan 8.230 nan 0.000 0.463 187 V N 2.075 122.006 119.914 0.029 0.000 2.385 187 V HA 0.336 4.456 4.120 -0.000 0.000 0.277 187 V C 0.726 176.843 176.094 0.039 0.000 1.012 187 V CA -0.625 61.693 62.300 0.030 0.000 0.832 187 V CB 1.096 32.933 31.823 0.023 0.000 1.028 187 V HN 0.489 nan 8.190 nan 0.000 0.436 188 I N 2.735 123.330 120.570 0.042 0.000 2.330 188 I HA 0.099 4.269 4.170 -0.000 0.000 0.229 188 I C 0.881 177.028 176.117 0.051 0.000 1.063 188 I CA 1.191 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 1.099 nan 8.210 nan 0.000 0.411 189 D N 1.130 121.559 120.400 0.048 0.000 4.323 189 D HA -0.037 4.603 4.640 -0.000 0.000 0.228 189 D C 0.024 176.357 176.300 0.055 0.000 1.011 189 D CA 0.865 54.896 54.000 0.051 0.000 1.233 189 D CB -0.753 40.081 40.800 0.057 0.000 0.738 189 D HN 0.558 nan 8.370 nan 0.000 0.375 190 A N 2.429 125.279 122.820 0.050 0.000 2.606 190 A HA 0.732 5.052 4.320 -0.000 0.000 0.230 190 A C 1.744 179.355 177.584 0.044 0.000 1.279 190 A CA 0.693 52.760 52.037 0.050 0.000 1.010 190 A CB 0.104 19.132 19.000 0.047 0.000 1.271 190 A HN 2.121 nan 8.150 nan 0.000 0.584 191 A N -1.502 121.342 122.820 0.041 0.000 2.945 191 A HA -0.061 4.259 4.320 -0.000 0.000 0.263 191 A C 1.529 179.132 177.584 0.031 0.000 1.293 191 A CA 2.254 54.313 52.037 0.036 0.000 0.944 191 A CB -1.823 17.202 19.000 0.041 0.000 1.093 191 A HN 2.102 nan 8.150 nan 0.000 0.786 192 A N -2.895 119.943 122.820 0.031 0.000 1.937 192 A HA 0.617 4.937 4.320 -0.000 0.000 0.198 192 A C 0.571 178.172 177.584 0.027 0.000 1.635 192 A CA 1.166 53.219 52.037 0.027 0.000 1.111 192 A CB 0.545 19.561 19.000 0.026 0.000 1.165 192 A HN 1.049 nan 8.150 nan 0.000 0.460 193 L N 1.525 122.767 121.223 0.031 0.000 2.745 193 L HA 0.313 4.653 4.340 -0.000 0.000 0.296 193 L C 0.074 176.964 176.870 0.033 0.000 1.362 193 L CA -0.003 54.856 54.840 0.031 0.000 0.724 193 L CB 0.745 42.824 42.059 0.033 0.000 1.069 193 L HN 0.300 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 0.057 4.407 4.350 -0.000 0.000 0.530 194 E C 1.536 178.154 176.600 0.030 0.000 1.427 194 E CA 0.408 56.828 56.400 0.033 0.000 3.438 194 E CB 0.342 30.061 29.700 0.031 0.000 1.625 194 E HN 0.446 nan 8.360 nan 0.000 0.559 195 I N -0.386 120.201 120.570 0.027 0.000 3.294 195 I HA -0.043 4.127 4.170 -0.000 0.000 0.287 195 I C 0.620 176.750 176.117 0.022 0.000 1.328 195 I CA -0.228 61.086 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 0.012 nan 8.210 nan 0.000 0.522 196 V N 0.474 120.401 119.914 0.022 0.000 2.583 196 V HA -0.097 4.023 4.120 -0.000 0.000 0.302 196 V C 1.550 177.655 176.094 0.019 0.000 1.033 196 V CA 0.411 62.723 62.300 0.020 0.000 1.194 196 V CB 0.176 32.011 31.823 0.021 0.000 0.879 196 V HN 0.500 nan 8.190 nan 0.000 0.482 197 E N 2.865 123.075 120.200 0.016 0.000 2.331 197 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 197 E C 1.063 177.672 176.600 0.016 0.000 1.008 197 E CA 1.332 57.741 56.400 0.015 0.000 0.843 197 E CB 0.047 29.754 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