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 1vp0_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 -0.835 118.967 119.800 0.004 0.000 3.135 3 Q HA -0.169 4.171 4.340 -0.000 0.000 0.048 3 Q C -0.517 175.487 176.000 0.008 0.000 1.656 3 Q CA 1.464 57.270 55.803 0.006 0.000 0.292 3 Q CB -1.426 27.317 28.738 0.007 0.000 0.586 3 Q HN 1.580 nan 8.270 nan 0.000 0.322 4 I N -0.601 119.975 120.570 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 -0.674 60.634 61.300 0.012 0.000 1.250 4 I CB 1.889 39.894 38.000 0.009 0.000 1.389 4 I HN 0.642 nan 8.210 nan 0.000 0.488 5 N N 2.811 121.527 118.700 0.027 0.000 3.227 5 N HA 0.731 5.471 4.740 -0.000 0.000 0.241 5 N C -2.044 173.501 175.510 0.060 0.000 1.480 5 N CA -0.549 52.526 53.050 0.042 0.000 0.886 5 N CB 2.291 40.797 38.487 0.033 0.000 1.406 5 N HN 0.701 nan 8.380 nan 0.000 0.514 6 V N 1.220 121.186 119.914 0.087 0.000 3.204 6 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 6 V C -1.280 174.860 176.094 0.077 0.000 1.328 6 V CA -0.683 61.687 62.300 0.117 0.000 1.035 6 V CB 1.533 33.514 31.823 0.262 0.000 1.095 6 V HN 0.800 nan 8.190 nan 0.000 0.442 7 I N 4.270 124.831 120.570 -0.015 0.000 7.863 7 I HA -0.027 4.143 4.170 -0.000 0.000 0.126 7 I C 0.809 176.895 176.117 -0.052 0.000 1.842 7 I CA 1.708 62.943 61.300 -0.108 0.000 2.048 7 I CB -1.790 36.117 38.000 -0.155 0.000 3.719 7 I HN 1.675 nan 8.210 nan 0.000 0.172 8 G N 4.666 113.403 108.800 -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 -0.028 174.827 174.900 -0.075 0.000 1.758 8 G CA 0.226 45.280 45.100 -0.077 0.000 1.433 8 G HN 0.630 nan 8.290 nan 0.000 0.494 9 Q N 0.138 119.918 119.800 -0.033 0.000 3.317 9 Q HA 0.601 4.941 4.340 -0.000 0.000 0.322 9 Q C -0.434 175.560 176.000 -0.010 0.000 0.945 9 Q CA -0.497 55.291 55.803 -0.026 0.000 0.793 9 Q CB 0.649 29.378 28.738 -0.015 0.000 2.225 9 Q HN 0.754 nan 8.270 nan 0.000 0.392 10 N N -0.951 117.746 118.700 -0.004 0.000 2.976 10 N HA 0.462 5.202 4.740 -0.000 0.000 0.249 10 N C -1.311 174.201 175.510 0.003 0.000 1.258 10 N CA 0.074 53.126 53.050 0.003 0.000 0.864 10 N CB 0.977 39.465 38.487 0.002 0.000 1.551 10 N HN 0.659 nan 8.380 nan 0.000 0.607 11 G N 0.769 109.573 108.800 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 -1.001 173.904 174.900 0.009 0.000 1.263 11 G CA -0.126 44.978 45.100 0.006 0.000 0.840 11 G HN 0.703 nan 8.290 nan 0.000 0.479 12 G N -1.380 107.425 108.800 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 -0.491 174.414 174.900 0.007 0.000 1.697 12 G CA 0.457 45.562 45.100 0.009 0.000 0.916 12 G HN 1.097 nan 8.290 nan 0.000 0.725 13 R N 0.157 120.662 120.500 0.008 0.000 2.366 13 R HA 0.119 4.459 4.340 -0.000 0.000 0.223 13 R C 1.063 177.368 176.300 0.007 0.000 0.861 13 R CA 0.831 56.935 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 0.908 nan 8.270 nan 0.000 0.451 14 T N -0.791 113.769 114.554 0.009 0.000 2.860 14 T HA 0.338 4.688 4.350 -0.000 0.000 0.299 14 T C 0.728 175.433 174.700 0.009 0.000 1.045 14 T CA -0.180 61.925 62.100 0.010 0.000 1.071 14 T CB 1.645 70.520 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 0.353 4.523 4.170 -0.000 0.000 0.274 15 I C 0.026 176.148 176.117 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 1.031 nan 8.210 nan 0.000 0.382 16 E N 0.715 120.919 120.200 0.007 0.000 6.260 16 E HA -0.244 4.106 4.350 -0.000 0.000 0.174 16 E C -0.366 176.237 176.600 0.006 0.000 1.475 16 E CA 1.640 58.044 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 0.584 nan 8.360 nan 0.000 0.457 17 L N -2.189 119.037 121.223 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 -1.431 40.631 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 -0.207 62.893 63.100 0.001 0.000 0.785 18 P CB 0.777 32.477 31.700 -0.000 0.000 0.923 19 L N 1.772 122.994 121.223 -0.001 0.000 2.408 19 L HA 0.261 4.601 4.340 -0.000 0.000 0.260 19 L C -2.361 174.507 176.870 -0.002 0.000 1.305 19 L CA -1.117 53.723 54.840 -0.001 0.000 0.850 19 L CB 0.858 42.917 42.059 -0.000 0.000 1.004 19 L HN 0.361 nan 8.230 nan 0.000 0.506 20 P HA 0.142 nan 4.420 nan 0.000 0.330 20 P C 0.758 178.056 177.300 -0.004 0.000 1.377 20 P CA -0.135 62.963 63.100 -0.003 0.000 0.793 20 P CB 0.545 32.243 31.700 -0.003 0.000 1.813 21 E N -0.992 119.205 120.200 -0.004 0.000 2.013 21 E HA -0.104 4.246 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 58.142 56.400 -0.005 0.000 0.834 21 E CB -0.426 29.271 29.700 -0.005 0.000 0.770 21 E HN 0.173 nan 8.360 nan 0.000 0.459 22 V N -0.952 118.959 119.914 -0.006 0.000 6.511 22 V HA -0.004 4.116 4.120 -0.000 0.000 0.063 22 V C -1.261 174.828 176.094 -0.008 0.000 0.839 22 V CA 0.147 62.442 62.300 -0.007 0.000 0.935 22 V CB 0.254 32.072 31.823 -0.009 0.000 1.655 22 V HN 0.442 nan 8.190 nan 0.000 0.643 23 N N 1.415 120.110 118.700 -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 -0.009 0.000 1.102 23 N CA 1.153 54.198 53.050 -0.008 0.000 0.759 23 N CB -0.914 37.569 38.487 -0.007 0.000 0.911 23 N HN 0.655 nan 8.380 nan 0.000 0.553 24 S N -0.032 115.662 115.700 -0.010 0.000 2.548 24 S HA 0.846 5.316 4.470 -0.000 0.000 0.286 24 S C 0.497 175.089 174.600 -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 0.467 109.261 108.800 -0.010 0.000 2.565 25 G HA2 0.024 3.984 3.960 -0.000 0.000 0.229 25 G HA3 0.024 3.984 3.960 -0.000 0.000 0.229 25 G C -0.651 174.249 174.900 -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 1.556 121.474 119.914 0.007 0.000 2.872 26 V HA 0.359 4.479 4.120 -0.000 0.000 0.367 26 V C 0.078 176.182 176.094 0.017 0.000 1.343 26 V CA -0.385 61.923 62.300 0.013 0.000 1.219 26 V CB 0.810 32.634 31.823 0.001 0.000 1.308 26 V HN 0.476 nan 8.190 nan 0.000 0.610 27 L N 0.860 122.104 121.223 0.035 0.000 2.502 27 L HA 0.429 4.769 4.340 -0.000 0.000 0.249 27 L C 0.608 177.544 176.870 0.109 0.000 1.446 27 L CA 0.470 55.336 54.840 0.042 0.000 0.887 27 L CB 0.059 42.132 42.059 0.022 0.000 1.126 27 L HN 0.446 nan 8.230 nan 0.000 0.509 28 H N -0.400 118.665 119.070 -0.008 0.000 3.058 28 H HA 0.146 4.702 4.556 -0.000 0.000 0.258 28 H C 0.435 175.768 175.328 0.008 0.000 1.015 28 H CA 0.202 56.252 56.048 0.003 0.000 1.210 28 H CB 1.181 30.940 29.762 -0.005 0.000 1.481 28 H HN 0.394 nan 8.280 nan 0.000 0.492 29 E N 0.739 120.951 120.200 0.019 0.000 2.494 29 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 29 E C 0.699 177.319 176.600 0.034 0.000 1.074 29 E CA 0.026 56.391 56.400 -0.057 0.000 0.867 29 E CB 1.179 30.824 29.700 -0.093 0.000 0.924 29 E HN 0.123 nan 8.360 nan 0.000 0.502 30 V N 0.393 120.358 119.914 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 -0.051 62.337 62.300 0.147 0.000 1.184 30 V CB 0.594 32.462 31.823 0.074 0.000 1.204 30 V HN 0.073 nan 8.190 nan 0.000 0.530 31 V N -0.189 119.834 119.914 0.181 0.000 3.172 31 V HA 0.393 4.513 4.120 -0.000 0.000 0.343 31 V C 0.987 177.165 176.094 0.140 0.000 1.429 31 V CA 0.796 63.209 62.300 0.190 0.000 1.149 31 V CB 0.351 32.351 31.823 0.295 0.000 1.106 31 V HN 0.548 nan 8.190 nan 0.000 0.526 32 T N -2.562 112.079 114.554 0.145 0.000 3.266 32 T HA -0.029 4.321 4.350 -0.000 0.000 0.264 32 T C 0.811 175.634 174.700 0.205 0.000 0.839 32 T CA -0.131 62.046 62.100 0.129 0.000 0.828 32 T CB 0.005 68.897 68.868 0.039 0.000 1.255 32 T HN 0.461 nan 8.240 nan 0.000 0.652 33 W N 2.882 124.210 121.300 0.046 0.000 2.436 33 W HA 0.087 4.747 4.660 -0.000 0.000 0.284 33 W C 1.923 178.465 176.519 0.039 0.000 1.225 33 W CA 0.898 58.292 57.345 0.081 0.000 1.271 33 W CB 0.084 29.579 29.460 0.058 0.000 1.114 33 W HN 0.060 nan 8.180 nan 0.000 0.559 34 Q N 0.195 120.116 119.800 0.201 0.000 2.234 34 Q HA -0.074 4.266 4.340 -0.000 0.000 0.206 34 Q C 0.710 176.620 176.000 -0.151 0.000 0.980 34 Q CA 1.181 57.004 55.803 0.034 0.000 0.869 34 Q CB -0.441 28.365 28.738 0.113 0.000 0.912 34 Q HN 0.380 nan 8.270 nan 0.000 0.436 35 L N -0.756 120.398 121.223 -0.116 0.000 2.784 35 L HA 0.459 4.799 4.340 -0.000 0.000 0.241 35 L C 0.377 177.049 176.870 -0.330 0.000 1.352 35 L CA -0.167 54.535 54.840 -0.230 0.000 0.911 35 L CB 0.672 42.654 42.059 -0.128 0.000 1.227 35 L HN -0.078 nan 8.230 nan 0.000 0.501 36 A N -0.365 122.232 122.820 -0.371 0.000 2.249 36 A HA 0.046 4.366 4.320 -0.000 0.000 0.157 36 A C 1.165 178.511 177.584 -0.396 0.000 1.879 36 A CA 0.592 52.483 52.037 -0.244 0.000 1.424 36 A CB 0.193 19.314 19.000 0.202 0.000 1.616 36 A HN 0.332 nan 8.150 nan 0.000 0.377 37 S N -0.667 114.611 115.700 -0.702 0.000 2.602 37 S HA 0.546 5.016 4.470 -0.000 0.000 0.240 37 S C 0.253 174.535 174.600 -0.530 0.000 0.992 37 S CA 0.224 57.970 58.200 -0.758 0.000 0.971 37 S CB -0.005 62.263 63.200 -1.552 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 -0.447 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 -0.361 0.000 1.522 38 R CA 0.010 55.902 56.100 -0.346 0.000 0.947 38 R CB 0.228 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 1.089 121.355 120.500 -0.389 0.000 2.633 39 R HA 0.320 4.660 4.340 -0.000 0.000 0.255 39 R C -1.674 174.399 176.300 -0.377 0.000 1.106 39 R CA -0.674 55.144 56.100 -0.471 0.000 0.959 39 R CB 1.062 30.848 30.300 -0.857 0.000 1.259 39 R HN 0.245 nan 8.270 nan 0.000 0.453 40 R N 2.401 122.759 120.500 -0.237 0.000 2.287 40 R HA 0.388 4.728 4.340 -0.000 0.000 0.327 40 R C -0.180 176.109 176.300 -0.018 0.000 1.109 40 R CA -0.219 55.816 56.100 -0.108 0.000 1.013 40 R CB 1.269 31.524 30.300 -0.075 0.000 1.126 40 R HN 0.779 nan 8.270 nan 0.000 0.503 41 G N -0.044 108.808 108.800 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 45.376 45.100 0.199 0.000 0.843 41 G HN 0.500 nan 8.290 nan 0.000 0.545 42 T N -0.755 113.832 114.554 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 2.526 nan 8.240 nan 0.000 0.547 43 A N 0.848 123.674 122.820 0.011 0.000 6.343 43 A HA -0.134 4.186 4.320 -0.000 0.000 0.266 43 A C 1.292 178.870 177.584 -0.011 0.000 2.062 43 A CA 1.210 53.245 52.037 -0.004 0.000 0.719 43 A CB -1.730 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 -0.119 115.570 115.700 -0.019 0.000 2.522 44 S HA 0.294 4.764 4.470 -0.000 0.000 0.227 44 S C 0.640 175.226 174.600 -0.023 0.000 0.986 44 S CA 1.352 59.541 58.200 -0.018 0.000 0.929 44 S CB -0.441 62.747 63.200 -0.020 0.000 0.769 44 S HN 1.981 nan 8.310 nan 0.000 0.529 45 T N 2.142 116.677 114.554 -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 0.465 62.545 62.100 -0.034 0.000 2.936 45 T CB -0.729 68.125 68.868 -0.022 0.000 1.770 45 T HN 0.459 nan 8.240 nan 0.000 0.456 46 R N 1.535 122.002 120.500 -0.055 0.000 2.523 46 R HA 0.608 4.948 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 -0.042 56.026 56.100 -0.053 0.000 0.987 46 R CB 1.178 31.449 30.300 -0.049 0.000 1.232 46 R HN 0.405 nan 8.270 nan 0.000 0.424 47 T N 1.587 116.111 114.554 -0.049 0.000 3.286 47 T HA 0.220 4.570 4.350 -0.000 0.000 0.271 47 T C -0.070 174.646 174.700 0.026 0.000 0.847 47 T CA -0.427 61.650 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 0.528 4.868 4.340 -0.000 0.000 0.271 48 R C 1.008 177.328 176.300 0.032 0.000 1.043 48 R CA 0.393 56.506 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 0.285 nan 8.270 nan 0.000 0.436 49 A N 2.574 125.415 122.820 0.036 0.000 2.348 49 A HA -0.020 4.300 4.320 -0.000 0.000 0.224 49 A C 0.579 178.173 177.584 0.017 0.000 1.227 49 A CA 0.137 52.196 52.037 0.037 0.000 0.885 49 A CB 0.165 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 -1.124 118.681 119.800 0.008 0.000 2.303 50 Q HA 0.312 4.652 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 0.089 55.890 55.803 -0.004 0.000 1.066 50 Q CB -0.448 28.288 28.738 -0.003 0.000 1.354 50 Q HN 0.073 nan 8.270 nan 0.000 0.394 51 V N 0.066 119.976 119.914 -0.007 0.000 2.469 51 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 51 V C 2.083 178.166 176.094 -0.017 0.000 1.064 51 V CA 2.677 64.971 62.300 -0.010 0.000 1.066 51 V CB 0.292 32.111 31.823 -0.008 0.000 0.667 51 V HN 0.709 nan 8.190 nan 0.000 0.461 52 S N -0.159 115.525 115.700 -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 1.744 59.921 58.200 -0.039 0.000 1.033 52 S CB -0.396 62.766 63.200 -0.064 0.000 0.887 52 S HN 0.818 nan 8.310 nan 0.000 0.447 53 K N 0.893 121.275 120.400 -0.030 0.000 5.829 53 K HA -0.115 4.205 4.320 -0.000 0.000 0.459 53 K C -0.489 176.093 176.600 -0.030 0.000 1.139 53 K CA 1.042 57.314 56.287 -0.024 0.000 1.349 53 K CB -1.609 30.880 32.500 -0.018 0.000 1.801 53 K HN 0.468 nan 8.250 nan 0.000 0.385 54 T N 0.976 115.510 114.554 -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 61.900 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 0.640 nan 8.240 nan 0.000 0.510 55 G N 0.491 109.280 108.800 -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 -0.469 174.430 174.900 -0.002 0.000 1.337 55 G CA -0.026 45.071 45.100 -0.006 0.000 1.030 55 G HN 0.782 nan 8.290 nan 0.000 0.534 56 R N -1.812 118.693 120.500 0.007 0.000 3.150 56 R HA 0.618 4.958 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 0.463 30.769 30.300 0.010 0.000 1.481 56 R HN 0.480 nan 8.270 nan 0.000 0.506 57 K N -0.867 119.552 120.400 0.032 0.000 0.841 57 K HA -0.217 4.103 4.320 -0.000 0.000 0.809 57 K C -0.710 175.935 176.600 0.075 0.000 2.059 57 K CA 0.786 57.097 56.287 0.041 0.000 1.442 57 K CB -0.658 31.856 32.500 0.024 0.000 2.678 57 K HN 0.562 nan 8.250 nan 0.000 0.259 58 M N -2.175 117.479 119.600 0.091 0.000 3.643 58 M HA 0.303 4.783 4.480 -0.000 0.000 0.321 58 M C -0.715 175.677 176.300 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 0.497 nan 8.290 nan 0.000 0.513 59 Y N -0.043 120.249 120.300 -0.013 0.000 2.837 59 Y HA 0.437 4.987 4.550 -0.000 0.000 0.498 59 Y C 1.358 177.185 175.900 -0.121 0.000 1.430 59 Y CA 1.109 59.137 58.100 -0.120 0.000 2.159 59 Y CB -0.176 38.104 38.460 -0.299 0.000 1.806 59 Y HN 0.649 nan 8.280 nan 0.000 0.672 60 G N 0.319 109.156 108.800 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 0.364 175.257 174.900 -0.013 0.000 0.837 60 G CA -0.345 44.760 45.100 0.008 0.000 1.752 60 G HN 0.466 nan 8.290 nan 0.000 0.526 61 Q N 0.702 120.513 119.800 0.019 0.000 2.217 61 Q HA -0.125 4.215 4.340 -0.000 0.000 0.209 61 Q C 1.085 177.111 176.000 0.043 0.000 0.988 61 Q CA 1.367 57.204 55.803 0.056 0.000 0.878 61 Q CB 0.135 28.921 28.738 0.080 0.000 0.909 61 Q HN 0.331 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 0.593 4.913 4.320 -0.000 0.000 0.189 62 K C -0.390 176.219 176.600 0.015 0.000 1.062 62 K CA 0.133 56.434 56.287 0.023 0.000 0.997 62 K CB 0.944 33.456 32.500 0.021 0.000 1.405 62 K HN 0.162 nan 8.250 nan 0.000 0.588 63 G N -1.020 107.787 108.800 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 0.000 174.906 174.900 0.010 0.000 1.339 63 G CA 0.109 45.215 45.100 0.010 0.000 0.803 63 G HN 0.073 nan 8.290 nan 0.000 0.482 64 T N -0.792 113.769 114.554 0.012 0.000 13.199 64 T HA -0.286 4.064 4.350 -0.000 0.000 0.419 64 T C 1.436 176.143 174.700 0.010 0.000 1.441 64 T CA 2.848 64.956 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 1.437 110.243 108.800 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 1.568 177.124 175.510 0.076 0.000 1.200 66 N CA 0.019 53.095 53.050 0.042 0.000 0.702 66 N CB -0.160 38.348 38.487 0.034 0.000 0.889 66 N HN 0.600 nan 8.380 nan 0.000 0.546 67 A N 2.401 125.275 122.820 0.090 0.000 1.851 67 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 67 A C 1.536 179.362 177.584 0.403 0.000 1.195 67 A CA 2.123 54.290 52.037 0.216 0.000 0.622 67 A CB -0.194 18.825 19.000 0.032 0.000 0.831 67 A HN 0.788 nan 8.150 nan 0.000 0.444 68 R N -1.432 119.204 120.500 0.228 0.000 3.336 68 R HA -0.182 4.158 4.340 -0.000 0.000 0.260 68 R C -0.164 176.215 176.300 0.132 0.000 1.032 68 R CA 1.272 57.452 56.100 0.135 0.000 0.693 68 R CB -2.580 27.759 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 0.845 176.202 175.328 0.049 0.000 1.513 69 H CA 0.648 56.727 56.048 0.052 0.000 1.514 69 H CB -0.104 29.702 29.762 0.073 0.000 1.208 69 H HN 0.409 nan 8.280 nan 0.000 0.549 70 G N 2.126 111.060 108.800 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 -0.357 174.589 174.900 0.075 0.000 0.918 70 G CA 0.949 46.120 45.100 0.118 0.000 1.260 70 G HN 1.138 nan 8.290 nan 0.000 0.408 71 D N -1.120 119.324 120.400 0.074 0.000 4.413 71 D HA -0.265 4.375 4.640 -0.000 0.000 0.301 71 D C 0.119 176.418 176.300 -0.002 0.000 2.385 71 D CA 1.216 55.234 54.000 0.030 0.000 1.073 71 D CB -0.142 40.667 40.800 0.016 0.000 1.107 71 D HN 1.128 nan 8.370 nan 0.000 1.283 72 R N 0.000 120.479 120.500 -0.036 0.000 2.352 72 R HA 0.497 4.837 4.340 -0.000 0.000 0.304 72 R C -0.723 175.553 176.300 -0.039 0.000 1.104 72 R CA -0.236 55.828 56.100 -0.060 0.000 0.991 72 R CB 0.675 30.882 30.300 -0.155 0.000 1.140 72 R HN 0.439 nan 8.270 nan 0.000 0.540 73 S N 3.193 118.885 115.700 -0.013 0.000 2.846 73 S HA 0.153 4.623 4.470 -0.000 0.000 0.249 73 S C -0.333 174.273 174.600 0.009 0.000 1.028 73 S CA -0.291 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 -0.475 119.448 119.914 0.015 0.000 2.864 74 V HA 0.728 4.848 4.120 -0.000 0.000 0.314 74 V C -2.883 173.235 176.094 0.041 0.000 1.073 74 V CA -2.487 59.828 62.300 0.026 0.000 0.956 74 V CB 1.066 32.903 31.823 0.023 0.000 1.023 74 V HN -0.071 nan 8.190 nan 0.000 0.435 75 P HA 0.259 nan 4.420 nan 0.000 0.249 75 P C 0.360 177.691 177.300 0.051 0.000 1.686 75 P CA 0.484 63.613 63.100 0.049 0.000 0.873 75 P CB -0.001 31.728 31.700 0.047 0.000 1.828 76 T N -1.588 113.005 114.554 0.066 0.000 3.286 76 T HA 0.120 4.470 4.350 -0.000 0.000 0.237 76 T C 0.348 175.107 174.700 0.099 0.000 0.969 76 T CA -0.219 61.916 62.100 0.058 0.000 1.298 76 T CB -0.680 68.213 68.868 0.041 0.000 1.053 76 T HN 0.042 nan 8.240 nan 0.000 0.402 77 F N 3.521 123.449 119.950 -0.038 0.000 2.612 77 F HA 0.206 4.733 4.527 -0.000 0.000 0.389 77 F C 0.331 176.117 175.800 -0.024 0.000 1.055 77 F CA -0.412 57.566 58.000 -0.038 0.000 1.232 77 F CB 0.523 39.496 39.000 -0.046 0.000 1.044 77 F HN -0.086 nan 8.300 nan 0.000 0.560 78 V N 7.417 127.455 119.914 0.207 0.000 2.470 78 V HA 0.502 4.622 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 0.932 63.336 62.300 0.174 0.000 1.008 78 V CB 0.375 32.204 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 0.189 175.126 174.900 0.062 0.000 1.017 79 G CA 0.010 45.195 45.100 0.142 0.000 0.750 79 G HN 1.440 nan 8.290 nan 0.000 0.506 80 G N -0.907 107.927 108.800 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 0.475 175.387 174.900 0.019 0.000 1.098 80 G CA 0.527 45.636 45.100 0.015 0.000 0.790 80 G HN 1.166 nan 8.290 nan 0.000 0.648 81 G N -1.834 106.975 108.800 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 0.267 175.183 174.900 0.027 0.000 1.212 81 G CA 0.816 45.925 45.100 0.016 0.000 0.928 81 G HN 1.530 nan 8.290 nan 0.000 0.607 82 V N -4.252 115.680 119.914 0.030 0.000 3.432 82 V HA 0.636 4.756 4.120 -0.000 0.000 0.290 82 V C 0.619 176.760 176.094 0.077 0.000 1.591 82 V CA 0.716 63.046 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 1.071 123.933 122.820 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 0.309 52.413 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 2.347 nan 8.150 nan 0.000 0.547 84 F N 0.091 120.038 119.950 -0.004 0.000 2.117 84 F HA 0.311 4.838 4.527 -0.000 0.000 0.487 84 F C 0.766 176.563 175.800 -0.005 0.000 1.253 84 F CA 2.156 60.153 58.000 -0.005 0.000 1.564 84 F CB -0.780 38.217 39.000 -0.005 0.000 2.518 84 F HN 2.935 nan 8.300 nan 0.000 0.723 85 G N 3.672 111.940 108.800 -0.886 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 -3.392 171.252 174.900 -0.427 0.000 1.277 85 G CA -0.377 44.265 45.100 -0.764 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 -0.555 176.678 177.300 -0.112 0.000 1.276 86 P CA 0.401 63.404 63.100 -0.161 0.000 0.986 86 P CB 0.416 32.046 31.700 -0.116 0.000 1.105 87 K N 5.824 126.164 120.400 -0.100 0.000 2.172 87 K HA 0.315 4.635 4.320 -0.000 0.000 0.276 87 K C -1.618 174.952 176.600 -0.050 0.000 1.013 87 K CA -1.812 54.437 56.287 -0.063 0.000 0.913 87 K CB 0.300 32.770 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 -1.106 176.188 177.300 -0.010 0.000 0.926 88 P CA 1.965 65.056 63.100 -0.016 0.000 1.077 88 P CB -0.165 31.528 31.700 -0.012 0.000 0.699 89 R N -4.377 116.106 120.500 -0.027 0.000 1.008 89 R HA -0.070 4.270 4.340 -0.000 0.000 0.429 89 R C 0.245 176.559 176.300 0.024 0.000 1.364 89 R CA 0.550 56.621 56.100 -0.048 0.000 1.225 89 R CB -1.866 28.362 30.300 -0.119 0.000 3.501 89 R HN 0.207 nan 8.270 nan 0.000 0.510 90 S N 1.804 117.511 115.700 0.012 0.000 2.701 90 S HA 0.233 4.703 4.470 -0.000 0.000 0.242 90 S C -0.987 173.709 174.600 0.161 0.000 1.025 90 S CA -0.224 58.024 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 0.472 nan 8.310 nan 0.000 0.546 91 Y N 1.596 121.800 120.300 -0.161 0.000 2.696 91 Y HA -0.166 4.384 4.550 -0.000 0.000 0.063 91 Y C -0.954 174.745 175.900 -0.335 0.000 1.857 91 Y CA 0.079 58.033 58.100 -0.243 0.000 1.264 91 Y CB -1.278 37.108 38.460 -0.124 0.000 1.915 91 Y HN 0.249 nan 8.280 nan 0.000 0.285 92 D N 3.983 124.082 120.400 -0.502 0.000 2.479 92 D HA 0.424 5.064 4.640 -0.000 0.000 0.247 92 D C -0.701 175.298 176.300 -0.502 0.000 1.119 92 D CA -0.094 53.673 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 -0.734 119.665 120.300 0.165 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 0.876 115.686 114.554 0.427 0.000 3.026 94 T HA 0.165 4.515 4.350 -0.000 0.000 0.245 94 T C -0.201 174.523 174.700 0.040 0.000 1.004 94 T CA -0.050 62.257 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 1.562 122.713 121.223 -0.119 0.000 2.619 95 L HA -0.076 4.264 4.340 -0.000 0.000 0.533 95 L C -2.882 173.809 176.870 -0.300 0.000 1.002 95 L CA -0.898 53.703 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 0.018 nan 4.420 nan 0.000 0.261 96 P C 0.045 177.250 177.300 -0.158 0.000 1.173 96 P CA 0.026 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 2.385 122.819 120.500 -0.109 0.000 2.313 97 R HA -0.049 4.291 4.340 -0.000 0.000 0.199 97 R C 1.629 177.887 176.300 -0.070 0.000 0.958 97 R CA 0.545 56.587 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 0.941 120.703 119.800 -0.062 0.000 1.937 98 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 98 Q C 0.118 176.089 176.000 -0.048 0.000 0.977 98 Q CA 0.844 56.621 55.803 -0.043 0.000 0.836 98 Q CB 0.128 28.845 28.738 -0.034 0.000 0.899 98 Q HN -0.011 nan 8.270 nan 0.000 0.437 99 V N 3.219 123.099 119.914 -0.056 0.000 2.442 99 V HA -0.047 4.073 4.120 -0.000 0.000 0.272 99 V C 1.171 177.226 176.094 -0.065 0.000 0.989 99 V CA 1.300 63.568 62.300 -0.052 0.000 1.123 99 V CB -0.139 31.653 31.823 -0.052 0.000 1.008 99 V HN 0.486 nan 8.190 nan 0.000 0.469 100 R N 3.053 123.526 120.500 -0.045 0.000 2.843 100 R HA 0.064 4.404 4.340 -0.000 0.000 0.045 100 R C 0.695 176.987 176.300 -0.014 0.000 0.808 100 R CA -0.209 55.867 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 1.566 121.359 119.800 -0.011 0.000 2.412 101 Q HA 0.288 4.628 4.340 -0.000 0.000 0.298 101 Q C 0.538 176.537 176.000 -0.001 0.000 0.938 101 Q CA 0.212 56.015 55.803 -0.000 0.000 0.968 101 Q CB 0.982 29.721 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 1.548 178.415 176.870 -0.004 0.000 1.038 102 L CA 0.491 55.329 54.840 -0.003 0.000 1.555 102 L CB -0.397 41.659 42.059 -0.006 0.000 2.586 102 L HN 0.329 nan 8.230 nan 0.000 0.563 103 G N 1.091 109.886 108.800 -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 0.911 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 1.175 122.400 121.223 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 -0.777 122.046 122.820 0.006 0.000 1.978 105 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 105 A C 2.047 179.632 177.584 0.002 0.000 1.170 105 A CA 1.571 53.611 52.037 0.005 0.000 0.636 105 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 0.448 106 M N -0.679 118.921 119.600 -0.000 0.000 2.476 106 M HA 0.074 4.554 4.480 -0.000 0.000 0.262 106 M C 1.950 178.248 176.300 -0.003 0.000 1.079 106 M CA 1.006 56.304 55.300 -0.003 0.000 1.104 106 M CB -1.304 31.294 32.600 -0.004 0.000 1.409 106 M HN 0.436 nan 8.290 nan 0.000 0.467 107 A N -0.027 122.793 122.820 -0.001 0.000 2.327 107 A HA 0.195 4.515 4.320 -0.000 0.000 0.228 107 A C 1.286 178.869 177.584 -0.002 0.000 1.275 107 A CA 0.321 52.356 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 -1.651 118.919 120.570 -0.001 0.000 4.102 108 I HA 0.195 4.365 4.170 -0.000 0.000 0.325 108 I C 1.846 177.961 176.117 -0.003 0.000 1.471 108 I CA 0.508 61.807 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 1.445 124.262 122.820 -0.005 0.000 1.837 109 A HA -0.153 4.167 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 2.400 54.434 52.037 -0.006 0.000 0.632 109 A CB -0.590 18.405 19.000 -0.008 0.000 0.843 109 A HN 0.362 nan 8.150 nan 0.000 0.448 110 S N -1.856 113.838 115.700 -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 0.120 58.314 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 1.656 122.150 120.500 -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 0.770 120.567 119.800 -0.005 0.000 2.181 112 Q HA -0.211 4.129 4.340 -0.000 0.000 0.205 112 Q C 1.474 177.472 176.000 -0.005 0.000 0.980 112 Q CA 2.018 57.819 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 0.326 nan 8.270 nan 0.000 0.429 113 E N -0.212 119.983 120.200 -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 -0.852 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 0.085 108.879 108.800 -0.009 0.000 2.265 114 G HA2 0.249 4.209 3.960 -0.000 0.000 0.240 114 G HA3 0.249 4.209 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 0.006 45.101 45.100 -0.008 0.000 0.901 114 G HN 0.316 nan 8.290 nan 0.000 0.507 115 G N 1.264 110.058 108.800 -0.010 0.000 2.305 115 G HA2 0.477 4.437 3.960 -0.000 0.000 0.243 115 G HA3 0.477 4.437 3.960 -0.000 0.000 0.243 115 G C -0.126 174.774 174.900 0.000 0.000 1.288 115 G CA -0.043 45.051 45.100 -0.009 0.000 0.901 115 G HN 0.845 nan 8.290 nan 0.000 0.516 116 K N 1.176 121.579 120.400 0.006 0.000 2.562 116 K HA 0.755 5.075 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 1.594 34.103 32.500 0.015 0.000 1.390 116 K HN 0.821 nan 8.250 nan 0.000 0.428 117 L N -2.237 119.004 121.223 0.030 0.000 2.925 117 L HA 0.769 5.109 4.340 -0.000 0.000 0.280 117 L C -1.495 175.401 176.870 0.043 0.000 0.981 117 L CA -1.240 53.621 54.840 0.036 0.000 1.040 117 L CB 1.143 43.228 42.059 0.044 0.000 1.614 117 L HN 0.455 nan 8.230 nan 0.000 0.353 118 V N 0.565 120.507 119.914 0.047 0.000 2.531 118 V HA 0.994 5.114 4.120 -0.000 0.000 0.301 118 V C -0.386 175.743 176.094 0.059 0.000 1.034 118 V CA 0.657 62.986 62.300 0.048 0.000 0.865 118 V CB 1.112 32.957 31.823 0.037 0.000 0.995 118 V HN 1.407 nan 8.190 nan 0.000 0.424 119 A N 4.904 127.763 122.820 0.065 0.000 2.564 119 A HA 0.869 5.189 4.320 -0.000 0.000 0.291 119 A C -1.768 175.858 177.584 0.070 0.000 1.102 119 A CA -0.423 51.656 52.037 0.071 0.000 0.660 119 A CB 2.024 21.084 19.000 0.100 0.000 1.283 119 A HN 1.296 nan 8.150 nan 0.000 0.430 120 V N 2.519 122.475 119.914 0.069 0.000 2.462 120 V HA 0.398 4.518 4.120 -0.000 0.000 0.288 120 V C 0.305 176.448 176.094 0.081 0.000 1.020 120 V CA 0.202 62.547 62.300 0.075 0.000 0.857 120 V CB 0.540 32.409 31.823 0.076 0.000 1.013 120 V HN 1.325 nan 8.190 nan 0.000 0.431 121 D N 4.334 124.807 120.400 0.121 0.000 4.002 121 D HA -0.234 4.406 4.640 -0.000 0.000 0.429 121 D C 0.757 177.113 176.300 0.093 0.000 0.498 121 D CA 2.253 56.394 54.000 0.234 0.000 1.251 121 D CB -0.977 40.044 40.800 0.368 0.000 0.472 121 D HN 1.250 nan 8.370 nan 0.000 0.263 122 G N -3.100 105.820 108.800 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 -0.330 44.771 45.100 0.001 0.000 0.964 122 G HN 0.230 nan 8.290 nan 0.000 0.540 123 F N 0.913 120.768 119.950 -0.158 0.000 2.553 123 F HA 0.293 4.820 4.527 -0.000 0.000 0.282 123 F C 1.590 177.342 175.800 -0.081 0.000 1.089 123 F CA 0.173 58.115 58.000 -0.098 0.000 1.411 123 F CB 0.836 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 1.153 121.628 120.400 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 0.419 54.468 54.000 0.082 0.000 0.865 124 D CB -0.525 40.271 40.800 -0.007 0.000 0.974 124 D HN 0.148 nan 8.370 nan 0.000 0.491 125 I N -1.243 119.387 120.570 0.099 0.000 3.466 125 I HA 0.600 4.770 4.170 -0.000 0.000 0.311 125 I C 0.213 176.338 176.117 0.013 0.000 1.155 125 I CA -0.768 60.590 61.300 0.095 0.000 0.959 125 I CB 1.507 39.639 38.000 0.220 0.000 1.332 125 I HN -0.138 nan 8.210 nan 0.000 0.483 126 A N 0.698 123.503 122.820 -0.025 0.000 2.538 126 A HA 0.349 4.669 4.320 -0.000 0.000 0.214 126 A C 0.641 178.157 177.584 -0.114 0.000 2.355 126 A CA 0.986 52.984 52.037 -0.065 0.000 1.493 126 A CB -0.977 17.997 19.000 -0.043 0.000 1.143 126 A HN 0.761 nan 8.150 nan 0.000 0.452 127 D N -0.082 120.247 120.400 -0.117 0.000 2.256 127 D HA 0.552 5.192 4.640 -0.000 0.000 0.279 127 D C 0.308 176.475 176.300 -0.221 0.000 1.209 127 D CA 0.584 54.499 54.000 -0.142 0.000 0.946 127 D CB -0.121 40.617 40.800 -0.104 0.000 0.914 127 D HN 0.735 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 -0.584 176.899 177.584 -0.168 0.000 1.056 128 A CA -0.604 51.273 52.037 -0.268 0.000 0.700 128 A CB 1.712 20.573 19.000 -0.231 0.000 1.280 128 A HN 0.289 nan 8.150 nan 0.000 0.398 129 K N 0.361 120.665 120.400 -0.160 0.000 2.430 129 K HA 0.104 4.424 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 0.938 57.182 56.287 -0.071 0.000 1.051 129 K CB 0.054 32.526 32.500 -0.047 0.000 1.547 129 K HN 1.677 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 0.221 174.991 174.700 0.116 0.000 0.922 130 T CA 2.115 64.278 62.100 0.105 0.000 3.215 130 T CB -0.475 68.451 68.868 0.096 0.000 1.808 130 T HN 0.580 nan 8.240 nan 0.000 0.359 131 K N 2.813 123.312 120.400 0.164 0.000 3.001 131 K HA 0.185 4.505 4.320 -0.000 0.000 0.241 131 K C 1.443 178.132 176.600 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 0.336 nan 8.250 nan 0.000 0.470 132 N N 0.450 119.252 118.700 0.169 0.000 2.270 132 N HA 0.003 4.743 4.740 -0.000 0.000 0.198 132 N C 0.940 176.609 175.510 0.266 0.000 1.117 132 N CA 0.111 53.266 53.050 0.176 0.000 0.845 132 N CB 0.351 38.922 38.487 0.141 0.000 0.980 132 N HN 0.147 nan 8.380 nan 0.000 0.486 133 F N 1.928 121.955 119.950 0.128 0.000 2.179 133 F HA 0.099 4.626 4.527 -0.000 0.000 0.292 133 F C 2.098 178.067 175.800 0.283 0.000 1.089 133 F CA 0.852 58.954 58.000 0.169 0.000 1.295 133 F CB -0.221 38.840 39.000 0.103 0.000 1.041 133 F HN 0.030 nan 8.300 nan 0.000 0.487 134 I N -2.387 118.330 120.570 0.245 0.000 2.617 134 I HA -0.043 4.127 4.170 -0.000 0.000 0.256 134 I C 2.314 178.460 176.117 0.049 0.000 1.167 134 I CA 1.389 62.755 61.300 0.110 0.000 1.469 134 I CB -1.016 37.064 38.000 0.133 0.000 1.098 134 I HN 0.153 nan 8.210 nan 0.000 0.436 135 S N 1.899 117.663 115.700 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 0.069 0.000 0.997 135 S CA 0.875 59.118 58.200 0.072 0.000 0.949 135 S CB -0.723 62.536 63.200 0.099 0.000 0.766 135 S HN 0.802 nan 8.310 nan 0.000 0.517 136 W N 1.758 123.028 121.300 -0.049 0.000 2.425 136 W HA 0.126 4.786 4.660 -0.000 0.000 0.277 136 W C 0.813 177.287 176.519 -0.075 0.000 1.231 136 W CA 0.451 57.753 57.345 -0.071 0.000 1.248 136 W CB -0.719 28.654 29.460 -0.144 0.000 1.117 136 W HN 0.378 nan 8.180 nan 0.000 0.568 137 A N 2.333 124.704 122.820 -0.748 0.000 3.004 137 A HA 0.042 4.362 4.320 -0.000 0.000 0.252 137 A C 1.272 178.588 177.584 -0.445 0.000 1.802 137 A CA 0.695 52.210 52.037 -0.870 0.000 1.424 137 A CB -0.899 17.771 19.000 -0.549 0.000 1.005 137 A HN 0.456 nan 8.150 nan 0.000 0.631 138 K N -0.486 119.687 120.400 -0.378 0.000 2.589 138 K HA 0.106 4.426 4.320 -0.000 0.000 0.218 138 K C 0.996 177.493 176.600 -0.172 0.000 1.468 138 K CA 0.084 56.255 56.287 -0.193 0.000 1.002 138 K CB 0.239 32.686 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 -0.669 175.229 176.000 -0.170 0.000 0.943 139 Q CA 0.862 56.586 55.803 -0.131 0.000 0.955 139 Q CB -0.005 28.734 28.738 0.002 0.000 1.000 139 Q HN 0.438 nan 8.270 nan 0.000 0.488 140 N N -3.451 115.124 118.700 -0.207 0.000 1.890 140 N HA 0.081 4.821 4.740 -0.000 0.000 0.221 140 N C 0.113 175.532 175.510 -0.150 0.000 1.445 140 N CA 0.105 53.054 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 0.913 109.621 108.800 -0.153 0.000 2.289 141 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.280 141 G HA3 -0.180 3.780 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 0.083 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 0.519 121.626 121.223 -0.192 0.000 2.935 142 L HA 0.444 4.784 4.340 -0.000 0.000 0.243 142 L C 0.317 177.087 176.870 -0.166 0.000 1.313 142 L CA 0.334 55.058 54.840 -0.194 0.000 0.969 142 L CB 0.474 42.377 42.059 -0.259 0.000 1.320 142 L HN 0.253 nan 8.230 nan 0.000 0.511 143 D N 0.562 120.886 120.400 -0.126 0.000 2.881 143 D HA 0.415 5.055 4.640 -0.000 0.000 0.325 143 D C 0.597 176.837 176.300 -0.100 0.000 1.621 143 D CA 0.226 54.182 54.000 -0.074 0.000 0.785 143 D CB 1.033 41.807 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 2.465 144 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 0.524 175.319 174.900 -0.175 0.000 1.324 144 G CA 0.009 44.972 45.100 -0.229 0.000 0.878 144 G HN 0.118 nan 8.290 nan 0.000 0.497 145 T N -1.642 112.814 114.554 -0.163 0.000 3.177 145 T HA 0.298 4.648 4.350 -0.000 0.000 0.267 145 T C 0.577 175.210 174.700 -0.112 0.000 0.858 145 T CA 0.933 62.959 62.100 -0.124 0.000 0.846 145 T CB 1.023 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 0.300 120.428 120.200 -0.120 0.000 3.176 146 E HA 0.539 4.889 4.350 -0.000 0.000 0.127 146 E C -0.157 176.398 176.600 -0.076 0.000 0.963 146 E CA -0.466 55.882 56.400 -0.086 0.000 0.818 146 E CB 0.786 30.445 29.700 -0.067 0.000 2.051 146 E HN -0.202 nan 8.360 nan 0.000 0.408 147 K N -0.669 119.721 120.400 -0.016 0.000 2.548 147 K HA 0.352 4.672 4.320 -0.000 0.000 0.209 147 K C -0.742 175.841 176.600 -0.029 0.000 1.420 147 K CA 0.443 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 2.567 122.444 119.914 -0.062 0.000 3.478 148 V HA -0.229 3.891 4.120 -0.000 0.000 0.490 148 V C -0.133 175.806 176.094 -0.259 0.000 0.682 148 V CA -0.025 62.186 62.300 -0.148 0.000 2.029 148 V CB -1.075 30.646 31.823 -0.169 0.000 2.466 148 V HN 0.372 nan 8.190 nan 0.000 0.504 149 L N 6.110 127.295 121.223 -0.062 0.000 2.399 149 L HA 0.821 5.161 4.340 -0.000 0.000 0.266 149 L C -0.219 176.632 176.870 -0.032 0.000 1.114 149 L CA -0.383 54.458 54.840 0.001 0.000 0.804 149 L CB 1.184 43.285 42.059 0.070 0.000 1.146 149 L HN 0.645 nan 8.230 nan 0.000 0.451 150 L N 4.996 126.219 121.223 0.001 0.000 2.431 150 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 150 L C -0.313 176.589 176.870 0.053 0.000 0.978 150 L CA -0.561 54.291 54.840 0.020 0.000 0.822 150 L CB 1.861 43.921 42.059 0.001 0.000 1.310 150 L HN 0.528 nan 8.230 nan 0.000 0.409 151 V N -0.936 119.013 119.914 0.058 0.000 5.048 151 V HA 0.279 4.399 4.120 -0.000 0.000 0.133 151 V C 0.248 176.380 176.094 0.063 0.000 1.124 151 V CA 0.794 63.131 62.300 0.063 0.000 1.228 151 V CB 0.884 32.743 31.823 0.059 0.000 1.711 151 V HN 1.054 nan 8.190 nan 0.000 0.586 152 T N 0.664 115.256 114.554 0.063 0.000 0.541 152 T HA -0.253 4.097 4.350 -0.000 0.000 0.774 152 T C -0.641 174.091 174.700 0.053 0.000 0.992 152 T CA 0.830 62.968 62.100 0.064 0.000 4.077 152 T CB -0.953 67.961 68.868 0.076 0.000 2.303 152 T HN 0.874 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 0.490 5.130 4.640 -0.000 0.000 0.255 153 D C -0.018 176.301 176.300 0.030 0.000 1.257 153 D CA -0.418 53.605 54.000 0.037 0.000 0.890 153 D CB 0.367 41.187 40.800 0.033 0.000 1.267 153 D HN 0.538 nan 8.370 nan 0.000 0.521 154 D N 1.446 121.863 120.400 0.029 0.000 2.119 154 D HA -0.055 4.585 4.640 -0.000 0.000 0.311 154 D C -0.293 176.014 176.300 0.011 0.000 1.155 154 D CA 0.239 54.250 54.000 0.018 0.000 1.036 154 D CB 0.261 41.073 40.800 0.020 0.000 1.855 154 D HN 0.611 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 -0.029 176.571 176.600 0.000 0.000 1.536 155 E CA 1.010 57.418 56.400 0.012 0.000 0.664 155 E CB -1.713 27.995 29.700 0.014 0.000 1.064 155 E HN 0.313 nan 8.360 nan 0.000 0.327 156 N N -0.390 118.307 118.700 -0.006 0.000 2.126 156 N HA -0.027 4.713 4.740 -0.000 0.000 0.308 156 N C -1.174 174.315 175.510 -0.035 0.000 1.133 156 N CA 0.811 53.848 53.050 -0.021 0.000 0.712 156 N CB 1.140 39.610 38.487 -0.028 0.000 1.868 156 N HN 0.240 nan 8.380 nan 0.000 0.741 157 T N 0.305 114.843 114.554 -0.027 0.000 3.424 157 T HA 0.374 4.724 4.350 -0.000 0.000 0.293 157 T C -1.053 173.656 174.700 0.014 0.000 0.788 157 T CA -0.335 61.740 62.100 -0.042 0.000 1.337 157 T CB 0.851 69.650 68.868 -0.114 0.000 0.948 157 T HN 0.216 nan 8.240 nan 0.000 0.534 158 R N 2.055 122.574 120.500 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 0.050 0.000 1.227 158 R CA -0.214 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 0.824 121.350 120.500 0.043 0.000 3.090 159 R HA 0.517 4.857 4.340 -0.000 0.000 0.264 159 R C -1.697 174.620 176.300 0.027 0.000 1.380 159 R CA 0.588 56.708 56.100 0.034 0.000 0.952 159 R CB 0.591 30.905 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 -0.753 176.846 177.584 0.025 0.000 1.653 160 A CA 0.329 52.382 52.037 0.025 0.000 1.521 160 A CB 0.320 19.341 19.000 0.034 0.000 1.031 160 A HN 0.771 nan 8.150 nan 0.000 0.756 161 A N 0.390 123.223 122.820 0.021 0.000 3.208 161 A HA 0.565 4.885 4.320 -0.000 0.000 0.252 161 A C -0.465 177.134 177.584 0.025 0.000 1.225 161 A CA -0.133 51.914 52.037 0.017 0.000 0.980 161 A CB 0.103 19.134 19.000 0.051 0.000 1.414 161 A HN 0.539 nan 8.150 nan 0.000 0.721 162 R N 1.696 122.196 120.500 -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 -0.333 55.777 56.100 0.017 0.000 0.836 162 R CB 0.649 30.959 30.300 0.016 0.000 1.151 162 R HN 0.704 nan 8.270 nan 0.000 0.450 163 N N 1.804 120.522 118.700 0.030 0.000 3.229 163 N HA 0.225 4.965 4.740 -0.000 0.000 0.315 163 N C 0.149 175.705 175.510 0.077 0.000 1.520 163 N CA -0.574 52.484 53.050 0.015 0.000 0.769 163 N CB 1.556 40.046 38.487 0.006 0.000 1.766 163 N HN 0.162 nan 8.380 nan 0.000 0.618 164 V N 0.003 119.975 119.914 0.095 0.000 2.922 164 V HA 0.072 4.192 4.120 -0.000 0.000 0.242 164 V C 1.367 177.545 176.094 0.139 0.000 1.094 164 V CA 1.140 63.500 62.300 0.100 0.000 1.106 164 V CB 0.156 32.026 31.823 0.077 0.000 0.799 164 V HN 0.591 nan 8.190 nan 0.000 0.474 165 S N -2.197 113.636 115.700 0.222 0.000 2.549 165 S HA 0.132 4.602 4.470 -0.000 0.000 0.225 165 S C 0.752 175.504 174.600 0.253 0.000 1.039 165 S CA -0.455 57.868 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 0.284 4.944 4.660 -0.000 0.000 0.588 166 W C 1.144 177.717 176.519 0.089 0.000 1.238 166 W CA -0.268 57.103 57.345 0.044 0.000 1.241 166 W CB -1.187 28.287 29.460 0.024 0.000 2.901 166 W HN -0.029 nan 8.180 nan 0.000 0.749 167 V N -0.419 119.723 119.914 0.380 0.000 3.170 167 V HA 0.602 4.722 4.120 -0.000 0.000 0.309 167 V C 0.025 176.263 176.094 0.241 0.000 1.071 167 V CA -0.952 61.487 62.300 0.231 0.000 1.063 167 V CB 0.786 32.618 31.823 0.015 0.000 1.123 167 V HN 0.283 nan 8.190 nan 0.000 0.464 168 S N -0.108 115.767 115.700 0.292 0.000 2.786 168 S HA 0.772 5.242 4.470 -0.000 0.000 0.307 168 S C 0.059 174.754 174.600 0.158 0.000 1.121 168 S CA 0.100 58.461 58.200 0.267 0.000 0.975 168 S CB 1.840 65.246 63.200 0.343 0.000 1.220 168 S HN 1.423 nan 8.310 nan 0.000 0.550 169 V N 0.502 120.501 119.914 0.141 0.000 3.041 169 V HA 0.227 4.347 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 0.326 62.686 62.300 0.099 0.000 1.063 169 V CB -0.384 31.484 31.823 0.075 0.000 0.978 169 V HN 0.832 nan 8.190 nan 0.000 0.413 170 L N 3.479 124.775 121.223 0.122 0.000 2.927 170 L HA 0.244 4.584 4.340 -0.000 0.000 0.292 170 L C -2.056 174.878 176.870 0.108 0.000 1.088 170 L CA 0.263 55.172 54.840 0.115 0.000 0.969 170 L CB -1.610 40.535 42.059 0.143 0.000 1.399 170 L HN 0.278 nan 8.230 nan 0.000 0.458 171 P HA 0.573 nan 4.420 nan 0.000 0.298 171 P C -0.388 176.949 177.300 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 0.065 0.000 1.265 172 V N -0.072 119.878 119.914 0.061 0.000 3.623 172 V HA 0.278 4.398 4.120 -0.000 0.000 0.283 172 V C 1.027 177.150 176.094 0.048 0.000 1.643 172 V CA 0.402 62.733 62.300 0.051 0.000 1.121 172 V CB -0.252 31.604 31.823 0.054 0.000 0.933 172 V HN 0.796 nan 8.190 nan 0.000 0.420 173 A N -0.136 122.715 122.820 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 1.494 53.560 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 1.355 nan 8.150 nan 0.000 0.904 174 G N -1.874 106.959 108.800 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 0.182 175.119 174.900 0.062 0.000 1.279 174 G CA 0.390 45.523 45.100 0.054 0.000 0.987 174 G HN 1.728 nan 8.290 nan 0.000 0.589 175 V N -1.973 117.979 119.914 0.062 0.000 2.966 175 V HA 0.787 4.907 4.120 -0.000 0.000 0.317 175 V C -0.419 175.727 176.094 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 33.427 31.823 0.054 0.000 1.070 175 V HN 0.853 nan 8.190 nan 0.000 0.457 176 N N 0.830 119.589 118.700 0.097 0.000 2.648 176 N HA 0.295 5.035 4.740 -0.000 0.000 0.272 176 N C 0.114 175.702 175.510 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 40.814 38.487 0.186 0.000 1.565 176 N HN 0.489 nan 8.380 nan 0.000 0.542 177 V N 2.940 122.936 119.914 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 1.500 63.869 62.300 0.115 0.000 1.066 177 V CB -0.909 30.985 31.823 0.118 0.000 0.667 177 V HN 0.762 nan 8.190 nan 0.000 0.461 178 Y N 2.358 122.699 120.300 0.068 0.000 2.365 178 Y HA -0.210 4.340 4.550 -0.000 0.000 0.287 178 Y C 0.581 176.500 175.900 0.032 0.000 1.162 178 Y CA 1.555 59.688 58.100 0.055 0.000 1.260 178 Y CB -0.318 38.178 38.460 0.060 0.000 0.976 178 Y HN 0.487 nan 8.280 nan 0.000 0.548 179 D N -0.273 120.069 120.400 -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 -0.422 40.325 40.800 -0.088 0.000 1.176 179 D HN 0.482 nan 8.370 nan 0.000 0.496 180 I N -3.289 117.252 120.570 -0.049 0.000 4.147 180 I HA 0.391 4.561 4.170 -0.000 0.000 0.329 180 I C 0.350 176.449 176.117 -0.029 0.000 1.424 180 I CA -0.186 61.106 61.300 -0.014 0.000 1.127 180 I CB 0.603 38.608 38.000 0.010 0.000 1.128 180 I HN 0.126 nan 8.210 nan 0.000 0.417 181 L N -0.250 120.932 121.223 -0.068 0.000 3.617 181 L HA 0.332 4.672 4.340 -0.000 0.000 0.336 181 L C 2.104 178.901 176.870 -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 42.019 42.059 -0.057 0.000 1.725 181 L HN -0.012 nan 8.230 nan 0.000 0.621 182 R N 0.406 120.782 120.500 -0.207 0.000 2.112 182 R HA -0.101 4.239 4.340 -0.000 0.000 0.242 182 R C 0.071 176.095 176.300 -0.459 0.000 1.137 182 R CA 1.211 57.077 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 0.681 119.712 119.070 -0.066 0.000 2.683 183 H HA 0.068 4.624 4.556 -0.000 0.000 0.270 183 H C 0.368 175.670 175.328 -0.044 0.000 1.201 183 H CA -0.786 55.232 56.048 -0.050 0.000 1.277 183 H CB 1.121 30.860 29.762 -0.039 0.000 1.400 183 H HN 0.081 nan 8.280 nan 0.000 0.504 184 D N 2.091 122.515 120.400 0.040 0.000 2.640 184 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 184 D C 0.299 176.603 176.300 0.008 0.000 1.063 184 D CA 1.535 55.539 54.000 0.006 0.000 0.923 184 D CB 0.391 41.185 40.800 -0.010 0.000 0.883 184 D HN 0.216 nan 8.370 nan 0.000 0.463 185 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 -0.396 55.706 56.100 0.004 0.000 0.907 185 R CB 0.505 30.796 30.300 -0.015 0.000 1.146 185 R HN 0.080 nan 8.270 nan 0.000 0.499 186 L N 3.809 125.044 121.223 0.020 0.000 2.456 186 L HA 0.205 4.545 4.340 -0.000 0.000 0.277 186 L C 0.023 176.908 176.870 0.025 0.000 1.124 186 L CA -0.456 54.400 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 0.335 4.455 4.120 -0.000 0.000 0.277 187 V C 0.728 176.846 176.094 0.039 0.000 1.012 187 V CA -0.624 61.694 62.300 0.030 0.000 0.832 187 V CB 1.087 32.924 31.823 0.023 0.000 1.028 187 V HN 0.489 nan 8.190 nan 0.000 0.436 188 I N 2.734 123.328 120.570 0.042 0.000 2.330 188 I HA 0.100 4.270 4.170 -0.000 0.000 0.229 188 I C 0.879 177.026 176.117 0.051 0.000 1.063 188 I CA 1.190 62.518 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 1.098 nan 8.210 nan 0.000 0.411 189 D N 1.122 121.551 120.400 0.048 0.000 4.323 189 D HA -0.037 4.603 4.640 -0.000 0.000 0.228 189 D C 0.019 176.353 176.300 0.056 0.000 1.011 189 D CA 0.865 54.896 54.000 0.051 0.000 1.233 189 D CB -0.757 40.077 40.800 0.057 0.000 0.738 189 D HN 0.559 nan 8.370 nan 0.000 0.375 190 A N 2.428 125.278 122.820 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 0.693 52.760 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 -1.501 121.344 122.820 0.041 0.000 2.945 191 A HA -0.060 4.260 4.320 -0.000 0.000 0.263 191 A C 1.528 179.131 177.584 0.031 0.000 1.293 191 A CA 2.255 54.314 52.037 0.036 0.000 0.944 191 A CB -1.822 17.203 19.000 0.041 0.000 1.093 191 A HN 2.103 nan 8.150 nan 0.000 0.786 192 A N -2.899 119.939 122.820 0.031 0.000 1.937 192 A HA 0.616 4.936 4.320 -0.000 0.000 0.198 192 A C 0.571 178.171 177.584 0.027 0.000 1.635 192 A CA 1.164 53.217 52.037 0.027 0.000 1.111 192 A CB 0.544 19.560 19.000 0.026 0.000 1.165 192 A HN 1.048 nan 8.150 nan 0.000 0.460 193 L N 1.525 122.766 121.223 0.031 0.000 2.745 193 L HA 0.314 4.654 4.340 -0.000 0.000 0.296 193 L C 0.079 176.969 176.870 0.033 0.000 1.362 193 L CA -0.001 54.858 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 0.300 nan 8.230 nan 0.000 0.535 194 E N 0.835 121.054 120.200 0.032 0.000 4.521 194 E HA 0.059 4.409 4.350 -0.000 0.000 0.562 194 E C 1.535 178.153 176.600 0.030 0.000 1.127 194 E CA 0.407 56.826 56.400 0.033 0.000 3.733 194 E CB 0.340 30.058 29.700 0.031 0.000 1.950 194 E HN 0.445 nan 8.360 nan 0.000 0.434 195 I N -0.376 120.210 120.570 0.027 0.000 3.294 195 I HA -0.042 4.128 4.170 -0.000 0.000 0.287 195 I C 0.619 176.750 176.117 0.022 0.000 1.328 195 I CA -0.231 61.083 61.300 0.024 0.000 1.375 195 I CB -1.015 36.998 38.000 0.022 0.000 1.045 195 I HN 0.011 nan 8.210 nan 0.000 0.522 196 V N 0.470 120.397 119.914 0.022 0.000 2.583 196 V HA -0.097 4.023 4.120 -0.000 0.000 0.302 196 V C 1.549 177.654 176.094 0.019 0.000 1.033 196 V CA 0.410 62.722 62.300 0.020 0.000 1.194 196 V CB 0.181 32.016 31.823 0.021 0.000 0.879 196 V HN 0.499 nan 8.190 nan 0.000 0.482 197 E N 2.859 123.068 120.200 0.016 0.000 2.331 197 E HA -0.132 4.218 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 1.323 57.732 56.400 0.015 0.000 0.843 197 E CB 0.044 29.752 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