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 1qds_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAKPQPIAAA NWKCNGTTAS IEKLVQVFNE HTISHDVQCV VAPTFVHIPL DATA SEQUENCE VQAKLRNPKY VISAQNAIAK SGAFTGEVSM PILKDIGVHW VILGHSERRT DATA SEQUENCE YYGETDEIVA QKVSEACKQG FMVIACIGET LQQREANQTA KVVLSQTSAI DATA SEQUENCE AAKLTKDAWN QVVLAYEPVW AIGTGKVATP EQAQEVHLLL RKWVSENIGT DATA SEQUENCE DVAAKLRILY GGSVNAANAA TLYAKPDING FLVGGASLKP EFRDIIDATR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 2 A N 4.378 127.199 122.820 0.001 0.000 2.359 2 A HA 0.764 5.299 4.320 0.357 0.000 0.303 2 A C -0.471 177.121 177.584 0.013 0.000 1.066 2 A CA -0.784 51.260 52.037 0.010 0.000 0.730 2 A CB 1.230 20.240 19.000 0.016 0.000 1.211 2 A HN 0.765 nan 8.150 nan 0.000 0.439 3 K N 2.238 122.649 120.400 0.018 0.000 2.126 3 K HA 0.466 5.001 4.320 0.357 0.000 0.257 3 K C -1.924 174.706 176.600 0.050 0.000 1.007 3 K CA -1.329 54.972 56.287 0.024 0.000 0.928 3 K CB 0.512 33.024 32.500 0.021 0.000 1.013 3 K HN 0.606 nan 8.250 nan 0.000 0.473 4 P HA -0.047 nan 4.420 nan 0.000 0.275 4 P C -0.964 176.388 177.300 0.088 0.000 1.270 4 P CA -0.410 62.731 63.100 0.067 0.000 0.791 4 P CB 0.383 32.124 31.700 0.069 0.000 1.089 5 Q N 1.173 121.022 119.800 0.082 0.000 2.289 5 Q HA 0.117 4.672 4.340 0.357 0.000 0.273 5 Q C -1.970 174.085 176.000 0.092 0.000 1.029 5 Q CA -1.424 54.427 55.803 0.081 0.000 0.896 5 Q CB 0.187 28.963 28.738 0.063 0.000 1.182 5 Q HN 0.247 nan 8.270 nan 0.000 0.385 6 P HA 0.194 nan 4.420 nan 0.000 0.274 6 P C -0.761 176.548 177.300 0.013 0.000 1.237 6 P CA 0.040 63.189 63.100 0.082 0.000 0.793 6 P CB 0.933 32.666 31.700 0.054 0.000 0.977 7 I N 0.720 121.294 120.570 0.007 0.000 2.465 7 I HA 0.497 4.881 4.170 0.357 0.000 0.291 7 I C -0.141 175.958 176.117 -0.030 0.000 1.014 7 I CA -0.974 60.315 61.300 -0.019 0.000 1.093 7 I CB 2.096 40.129 38.000 0.054 0.000 1.267 7 I HN 0.304 nan 8.210 nan 0.000 0.431 8 A N 5.233 128.013 122.820 -0.067 0.000 2.285 8 A HA 0.871 5.406 4.320 0.357 0.000 0.310 8 A C -0.527 177.118 177.584 0.102 0.000 1.266 8 A CA -0.464 51.593 52.037 0.033 0.000 0.832 8 A CB 0.953 19.883 19.000 -0.115 0.000 1.163 8 A HN 0.756 nan 8.150 nan 0.000 0.499 9 A N 2.062 124.990 122.820 0.180 0.000 2.318 9 A HA 0.770 5.304 4.320 0.357 0.000 0.317 9 A C 0.134 177.749 177.584 0.052 0.000 1.159 9 A CA 0.007 52.081 52.037 0.061 0.000 0.799 9 A CB 0.981 19.988 19.000 0.011 0.000 1.194 9 A HN 2.002 nan 8.150 nan 0.000 0.479 10 A N 2.871 125.577 122.820 -0.190 0.000 2.260 10 A HA 0.539 5.073 4.320 0.357 0.000 0.312 10 A C -0.073 177.325 177.584 -0.310 0.000 1.321 10 A CA -0.558 51.245 52.037 -0.390 0.000 0.928 10 A CB -0.193 18.348 19.000 -0.765 0.000 1.158 10 A HN 0.751 nan 8.150 nan 0.000 0.542 11 N N 3.116 121.744 118.700 -0.120 0.000 2.558 11 N HA 0.137 5.091 4.740 0.357 0.000 0.233 11 N C 0.145 175.693 175.510 0.064 0.000 1.038 11 N CA -0.707 52.286 53.050 -0.095 0.000 0.934 11 N CB 0.141 38.579 38.487 -0.082 0.000 1.175 11 N HN 0.659 nan 8.380 nan 0.000 0.512 12 W N 3.553 124.788 121.300 -0.107 0.000 2.611 12 W HA 0.079 4.947 4.660 0.347 0.000 0.251 12 W C 1.009 177.479 176.519 -0.082 0.000 1.265 12 W CA -0.200 57.093 57.345 -0.087 0.000 1.295 12 W CB -0.651 28.768 29.460 -0.068 0.000 1.129 12 W HN 0.527 nan 8.180 nan 0.000 0.630 13 K N -1.254 119.195 120.400 0.083 0.000 2.009 13 K HA -0.352 4.182 4.320 0.357 0.000 0.262 13 K C 0.280 176.901 176.600 0.035 0.000 1.647 13 K CA 1.248 57.536 56.287 0.001 0.000 0.655 13 K CB -1.682 30.816 32.500 -0.003 0.000 0.797 13 K HN 0.034 nan 8.250 nan 0.000 0.855 14 C N 3.414 122.730 119.300 0.027 0.000 2.700 14 C HA 0.281 4.956 4.460 0.357 0.000 0.529 14 C C -0.587 174.431 174.990 0.046 0.000 1.093 14 C CA -0.330 58.707 59.018 0.031 0.000 1.320 14 C CB -2.248 25.507 27.740 0.026 0.000 1.478 14 C HN 0.353 nan 8.230 nan 0.000 0.598 15 N N 0.936 119.677 118.700 0.069 0.000 2.525 15 N HA 0.737 5.691 4.740 0.357 0.000 0.270 15 N C -0.538 174.980 175.510 0.013 0.000 1.321 15 N CA 0.406 53.467 53.050 0.018 0.000 0.797 15 N CB 2.142 40.605 38.487 -0.040 0.000 1.529 15 N HN 0.740 nan 8.380 nan 0.000 0.491 16 G N -0.024 108.730 108.800 -0.076 0.000 2.592 16 G HA2 0.077 4.252 3.960 0.357 0.000 0.685 16 G HA3 0.077 4.252 3.960 0.357 0.000 0.685 16 G C -0.713 174.120 174.900 -0.111 0.000 1.278 16 G CA -0.494 44.485 45.100 -0.202 0.000 0.822 16 G HN 0.716 nan 8.290 nan 0.000 0.652 17 T N -1.914 112.519 114.554 -0.201 0.000 2.926 17 T HA 0.761 5.326 4.350 0.357 0.000 0.289 17 T C 1.858 176.431 174.700 -0.212 0.000 1.054 17 T CA 0.768 62.796 62.100 -0.119 0.000 1.015 17 T CB 1.460 70.281 68.868 -0.078 0.000 1.167 17 T HN 1.909 nan 8.240 nan 0.000 0.526 18 T N -0.922 113.571 114.554 -0.101 0.000 2.746 18 T HA -0.087 4.477 4.350 0.357 0.000 0.267 18 T C 2.277 176.906 174.700 -0.119 0.000 1.039 18 T CA 1.207 63.247 62.100 -0.100 0.000 1.142 18 T CB -1.045 67.815 68.868 -0.014 0.000 0.866 18 T HN 0.857 nan 8.240 nan 0.000 0.444 19 A N 2.301 125.060 122.820 -0.102 0.000 1.877 19 A HA -0.023 4.511 4.320 0.357 0.000 0.216 19 A C 2.794 180.290 177.584 -0.146 0.000 1.186 19 A CA 2.415 54.391 52.037 -0.103 0.000 0.620 19 A CB -1.171 17.780 19.000 -0.080 0.000 0.822 19 A HN 0.777 nan 8.150 nan 0.000 0.443 20 S N -0.334 115.256 115.700 -0.184 0.000 2.428 20 S HA -0.019 4.666 4.470 0.357 0.000 0.230 20 S C 1.830 176.238 174.600 -0.320 0.000 1.014 20 S CA 1.229 59.287 58.200 -0.236 0.000 0.957 20 S CB -0.612 62.440 63.200 -0.246 0.000 0.784 20 S HN 0.455 nan 8.310 nan 0.000 0.499 21 I N 1.697 122.060 120.570 -0.345 0.000 2.353 21 I HA -0.080 4.304 4.170 0.357 0.000 0.248 21 I C 2.772 178.752 176.117 -0.228 0.000 1.119 21 I CA 1.211 62.285 61.300 -0.375 0.000 1.417 21 I CB -0.306 37.476 38.000 -0.363 0.000 1.078 21 I HN 0.351 nan 8.210 nan 0.000 0.421 22 E N 1.013 121.111 120.200 -0.170 0.000 2.077 22 E HA -0.233 4.331 4.350 0.357 0.000 0.193 22 E C 2.119 178.636 176.600 -0.138 0.000 0.989 22 E CA 1.146 57.475 56.400 -0.119 0.000 0.800 22 E CB 0.021 29.669 29.700 -0.086 0.000 0.746 22 E HN 0.447 nan 8.360 nan 0.000 0.452 23 K N 0.476 120.779 120.400 -0.162 0.000 2.002 23 K HA -0.162 4.372 4.320 0.357 0.000 0.209 23 K C 2.198 178.662 176.600 -0.226 0.000 1.048 23 K CA 0.868 57.057 56.287 -0.163 0.000 0.930 23 K CB -0.223 32.184 32.500 -0.154 0.000 0.714 23 K HN 0.007 nan 8.250 nan 0.000 0.438 24 L N 1.152 122.180 121.223 -0.325 0.000 2.042 24 L HA -0.173 4.381 4.340 0.357 0.000 0.210 24 L C 2.102 178.594 176.870 -0.631 0.000 1.076 24 L CA 1.456 55.984 54.840 -0.521 0.000 0.749 24 L CB -0.322 41.365 42.059 -0.620 0.000 0.893 24 L HN -0.054 nan 8.230 nan 0.000 0.432 25 V N -0.595 119.104 119.914 -0.359 0.000 2.407 25 V HA -0.331 4.003 4.120 0.357 0.000 0.248 25 V C 2.516 178.524 176.094 -0.143 0.000 1.055 25 V CA 1.869 64.043 62.300 -0.210 0.000 1.049 25 V CB -0.621 31.167 31.823 -0.059 0.000 0.662 25 V HN 0.570 nan 8.190 nan 0.000 0.455 26 Q N -0.568 119.155 119.800 -0.129 0.000 2.084 26 Q HA -0.174 4.380 4.340 0.357 0.000 0.202 26 Q C 2.382 178.365 176.000 -0.029 0.000 0.978 26 Q CA 1.827 57.592 55.803 -0.064 0.000 0.844 26 Q CB -0.415 28.286 28.738 -0.063 0.000 0.898 26 Q HN 0.553 nan 8.270 nan 0.000 0.426 27 V N 0.792 120.661 119.914 -0.076 0.000 2.282 27 V HA -0.271 4.064 4.120 0.357 0.000 0.249 27 V C 2.046 178.273 176.094 0.222 0.000 1.057 27 V CA 1.855 64.165 62.300 0.018 0.000 1.032 27 V CB -0.674 31.113 31.823 -0.060 0.000 0.645 27 V HN 0.252 nan 8.190 nan 0.000 0.447 28 F N 0.644 120.628 119.950 0.057 0.000 2.146 28 F HA -0.053 4.687 4.527 0.354 0.000 0.298 28 F C 2.356 178.165 175.800 0.015 0.000 1.096 28 F CA 0.814 58.854 58.000 0.067 0.000 1.275 28 F CB -1.507 37.451 39.000 -0.070 0.000 1.008 28 F HN 0.214 nan 8.300 nan 0.000 0.480 29 N N 0.622 119.402 118.700 0.134 0.000 2.094 29 N HA -0.189 4.765 4.740 0.357 0.000 0.191 29 N C 1.545 177.114 175.510 0.099 0.000 1.023 29 N CA 1.410 54.498 53.050 0.064 0.000 0.857 29 N CB -0.477 38.022 38.487 0.020 0.000 1.013 29 N HN 0.442 nan 8.380 nan 0.000 0.426 30 E N -0.644 119.631 120.200 0.125 0.000 2.481 30 E HA -0.044 4.520 4.350 0.357 0.000 0.195 30 E C 0.252 176.958 176.600 0.177 0.000 1.047 30 E CA -0.052 56.418 56.400 0.116 0.000 0.867 30 E CB 0.008 29.760 29.700 0.087 0.000 0.858 30 E HN 0.489 nan 8.360 nan 0.000 0.513 31 H N 1.326 120.464 119.070 0.113 0.000 2.864 31 H HA 0.116 4.886 4.556 0.357 0.000 0.281 31 H C -0.687 174.696 175.328 0.091 0.000 1.093 31 H CA -0.233 55.881 56.048 0.110 0.000 1.453 31 H CB 0.512 30.366 29.762 0.153 0.000 1.462 31 H HN -0.147 nan 8.280 nan 0.000 0.480 32 T N 7.479 121.991 114.554 -0.070 0.000 2.761 32 T HA 0.207 4.771 4.350 0.357 0.000 0.296 32 T C 0.593 175.098 174.700 -0.326 0.000 0.934 32 T CA -0.233 61.779 62.100 -0.147 0.000 1.091 32 T CB 0.095 68.941 68.868 -0.036 0.000 0.896 32 T HN 0.476 nan 8.240 nan 0.000 0.515 33 I N 3.258 123.654 120.570 -0.290 0.000 2.321 33 I HA 0.214 4.599 4.170 0.357 0.000 0.291 33 I C 1.072 177.115 176.117 -0.123 0.000 0.998 33 I CA -0.352 60.785 61.300 -0.272 0.000 1.227 33 I CB 1.661 39.479 38.000 -0.304 0.000 1.368 33 I HN 0.681 nan 8.210 nan 0.000 0.466 34 S N 4.073 119.767 115.700 -0.011 0.000 2.593 34 S HA 0.188 4.873 4.470 0.357 0.000 0.236 34 S C 0.231 174.885 174.600 0.089 0.000 0.991 34 S CA -0.398 57.818 58.200 0.026 0.000 0.963 34 S CB -0.364 62.859 63.200 0.037 0.000 0.865 34 S HN 0.722 nan 8.310 nan 0.000 0.488 35 H N -0.391 118.643 119.070 -0.060 0.000 2.864 35 H HA 0.597 5.368 4.556 0.358 0.000 0.354 35 H C -1.751 173.547 175.328 -0.049 0.000 1.208 35 H CA -0.790 55.231 56.048 -0.045 0.000 1.191 35 H CB 0.726 30.462 29.762 -0.043 0.000 1.889 35 H HN 0.065 nan 8.280 nan 0.000 0.574 36 D N 0.970 121.332 120.400 -0.062 0.000 2.352 36 D HA 0.327 5.181 4.640 0.357 0.000 0.245 36 D C -0.942 175.254 176.300 -0.175 0.000 1.224 36 D CA -0.049 53.885 54.000 -0.110 0.000 0.879 36 D CB -0.021 40.774 40.800 -0.008 0.000 1.057 36 D HN 0.432 nan 8.370 nan 0.000 0.491 37 V N 3.753 123.489 119.914 -0.298 0.000 2.851 37 V HA 0.369 4.703 4.120 0.357 0.000 0.307 37 V C -1.490 174.466 176.094 -0.230 0.000 1.129 37 V CA -0.821 61.324 62.300 -0.258 0.000 0.932 37 V CB 2.140 33.717 31.823 -0.411 0.000 1.024 37 V HN 0.473 nan 8.190 nan 0.000 0.426 38 Q N 4.933 124.636 119.800 -0.160 0.000 2.314 38 Q HA 0.481 5.035 4.340 0.357 0.000 0.257 38 Q C -0.756 175.054 176.000 -0.317 0.000 0.975 38 Q CA 0.075 55.760 55.803 -0.197 0.000 0.933 38 Q CB 0.708 29.394 28.738 -0.087 0.000 1.195 38 Q HN 0.908 nan 8.270 nan 0.000 0.426 39 C N 3.319 122.337 119.300 -0.469 0.000 2.405 39 C HA 0.780 5.454 4.460 0.357 0.000 0.365 39 C C -0.436 174.176 174.990 -0.631 0.000 1.233 39 C CA -0.708 57.912 59.018 -0.663 0.000 2.230 39 C CB 0.713 27.638 27.740 -1.359 0.000 2.443 39 C HN 0.669 nan 8.230 nan 0.000 0.556 40 V N 3.249 122.874 119.914 -0.480 0.000 2.686 40 V HA 0.578 4.912 4.120 0.357 0.000 0.306 40 V C -0.497 175.424 176.094 -0.288 0.000 1.065 40 V CA -0.467 61.563 62.300 -0.450 0.000 0.894 40 V CB 1.693 33.211 31.823 -0.507 0.000 1.004 40 V HN 0.677 nan 8.190 nan 0.000 0.424 41 V N 4.264 124.018 119.914 -0.266 0.000 2.495 41 V HA 0.910 5.245 4.120 0.357 0.000 0.298 41 V C 0.068 175.875 176.094 -0.478 0.000 1.031 41 V CA -0.095 61.947 62.300 -0.428 0.000 0.871 41 V CB 1.791 33.362 31.823 -0.420 0.000 0.988 41 V HN 1.133 nan 8.190 nan 0.000 0.432 42 A N 8.924 131.390 122.820 -0.590 0.000 2.664 42 A HA 0.841 5.376 4.320 0.357 0.000 0.338 42 A C -2.825 174.526 177.584 -0.388 0.000 1.280 42 A CA -1.544 50.264 52.037 -0.382 0.000 0.809 42 A CB 0.651 19.504 19.000 -0.245 0.000 1.114 42 A HN 0.671 nan 8.150 nan 0.000 0.479 43 P HA 0.324 nan 4.420 nan 0.000 0.277 43 P C 0.632 177.946 177.300 0.024 0.000 1.271 43 P CA -0.090 63.028 63.100 0.031 0.000 0.795 43 P CB 0.409 32.194 31.700 0.142 0.000 1.101 44 T N -2.617 112.025 114.554 0.148 0.000 2.856 44 T HA 0.129 4.694 4.350 0.357 0.000 0.306 44 T C 1.150 175.821 174.700 -0.048 0.000 1.062 44 T CA 0.034 62.098 62.100 -0.060 0.000 1.083 44 T CB -0.525 68.318 68.868 -0.042 0.000 0.984 44 T HN 0.200 nan 8.240 nan 0.000 0.542 45 F N 0.895 120.834 119.950 -0.018 0.000 2.087 45 F HA -0.158 4.313 4.527 -0.094 0.000 0.299 45 F C 2.789 178.564 175.800 -0.040 0.000 1.100 45 F CA 1.455 59.442 58.000 -0.021 0.000 1.226 45 F CB -0.689 38.292 39.000 -0.031 0.000 0.983 45 F HN 0.561 nan 8.300 nan 0.000 0.479 46 V N -2.391 117.555 119.914 0.054 0.000 2.759 46 V HA -0.246 4.089 4.120 0.357 0.000 0.256 46 V C 1.268 177.330 176.094 -0.054 0.000 1.080 46 V CA 1.990 64.251 62.300 -0.065 0.000 1.101 46 V CB -1.131 30.590 31.823 -0.170 0.000 0.698 46 V HN 0.454 nan 8.190 nan 0.000 0.477 47 H N -0.911 118.222 119.070 0.106 0.000 2.575 47 H HA 0.385 5.164 4.556 0.372 0.000 0.267 47 H C 2.072 177.459 175.328 0.098 0.000 0.966 47 H CA 0.387 56.497 56.048 0.103 0.000 1.165 47 H CB 0.271 30.117 29.762 0.140 0.000 1.433 47 H HN 0.359 nan 8.280 nan 0.000 0.544 48 I N 1.389 122.072 120.570 0.190 0.000 2.151 48 I HA -0.216 4.168 4.170 0.357 0.000 0.243 48 I C -0.719 175.465 176.117 0.110 0.000 1.080 48 I CA 1.350 62.730 61.300 0.134 0.000 1.339 48 I CB -0.737 37.344 38.000 0.135 0.000 1.039 48 I HN 0.227 nan 8.210 nan 0.000 0.409 49 P HA -0.136 nan 4.420 nan 0.000 0.217 49 P C 1.757 179.104 177.300 0.079 0.000 1.151 49 P CA 0.951 64.100 63.100 0.081 0.000 0.828 49 P CB 0.054 31.797 31.700 0.071 0.000 0.788 50 L N -0.463 120.822 121.223 0.103 0.000 2.046 50 L HA -0.112 4.442 4.340 0.357 0.000 0.208 50 L C 2.047 178.960 176.870 0.072 0.000 1.077 50 L CA 1.929 56.820 54.840 0.086 0.000 0.747 50 L CB -1.165 40.960 42.059 0.110 0.000 0.896 50 L HN -0.198 nan 8.230 nan 0.000 0.432 51 V N -0.408 119.563 119.914 0.094 0.000 2.427 51 V HA -0.276 4.059 4.120 0.357 0.000 0.248 51 V C 2.551 178.668 176.094 0.038 0.000 1.051 51 V CA 1.820 64.162 62.300 0.071 0.000 1.048 51 V CB -0.686 31.181 31.823 0.072 0.000 0.666 51 V HN 0.556 nan 8.190 nan 0.000 0.456 52 Q N -0.027 119.798 119.800 0.043 0.000 2.124 52 Q HA -0.159 4.395 4.340 0.357 0.000 0.202 52 Q C 2.391 178.408 176.000 0.029 0.000 0.977 52 Q CA 1.756 57.579 55.803 0.034 0.000 0.850 52 Q CB -0.373 28.391 28.738 0.043 0.000 0.901 52 Q HN 0.677 nan 8.270 nan 0.000 0.429 53 A N 0.673 123.512 122.820 0.031 0.000 2.014 53 A HA -0.123 4.412 4.320 0.357 0.000 0.218 53 A C 1.809 179.402 177.584 0.015 0.000 1.163 53 A CA 1.097 53.149 52.037 0.024 0.000 0.652 53 A CB 0.089 19.105 19.000 0.026 0.000 0.808 53 A HN 0.034 nan 8.150 nan 0.000 0.449 54 K N -1.367 119.040 120.400 0.012 0.000 2.350 54 K HA 0.230 4.764 4.320 0.357 0.000 0.196 54 K C 0.130 176.725 176.600 -0.009 0.000 1.084 54 K CA -0.215 56.072 56.287 0.000 0.000 0.967 54 K CB -0.560 31.937 32.500 -0.004 0.000 0.950 54 K HN 0.384 nan 8.250 nan 0.000 0.512 55 L N 2.911 124.127 121.223 -0.012 0.000 2.418 55 L HA 0.057 4.612 4.340 0.357 0.000 0.274 55 L C 0.778 177.630 176.870 -0.030 0.000 1.135 55 L CA 0.667 55.482 54.840 -0.043 0.000 0.870 55 L CB 0.323 42.349 42.059 -0.056 0.000 1.154 55 L HN 0.074 nan 8.230 nan 0.000 0.462 56 R N 2.099 122.578 120.500 -0.034 0.000 2.469 56 R HA 0.178 4.732 4.340 0.357 0.000 0.250 56 R C 0.146 176.449 176.300 0.004 0.000 0.909 56 R CA -0.453 55.643 56.100 -0.007 0.000 1.050 56 R CB 0.118 30.418 30.300 -0.000 0.000 1.256 56 R HN 0.605 nan 8.270 nan 0.000 0.550 57 N N 3.789 122.480 118.700 -0.015 0.000 2.440 57 N HA -0.010 4.944 4.740 0.357 0.000 0.265 57 N C -1.650 173.927 175.510 0.112 0.000 1.239 57 N CA -0.933 52.146 53.050 0.049 0.000 0.909 57 N CB 1.225 39.737 38.487 0.042 0.000 1.066 57 N HN -0.012 nan 8.380 nan 0.000 0.474 58 P HA -0.041 nan 4.420 nan 0.000 0.234 58 P C 0.418 177.752 177.300 0.058 0.000 1.167 58 P CA 0.801 63.937 63.100 0.060 0.000 0.763 58 P CB 0.408 32.126 31.700 0.030 0.000 0.835 59 K N -1.192 119.259 120.400 0.084 0.000 2.444 59 K HA 0.061 4.596 4.320 0.357 0.000 0.193 59 K C 0.288 176.841 176.600 -0.079 0.000 1.024 59 K CA 0.182 56.454 56.287 -0.025 0.000 1.077 59 K CB -0.116 32.318 32.500 -0.110 0.000 0.833 59 K HN 0.275 nan 8.250 nan 0.000 0.517 60 Y N 0.439 120.680 120.300 -0.098 0.000 2.387 60 Y HA 0.233 4.996 4.550 0.355 0.000 0.330 60 Y C 0.477 176.271 175.900 -0.178 0.000 1.133 60 Y CA -1.239 56.777 58.100 -0.140 0.000 1.152 60 Y CB 1.419 39.828 38.460 -0.084 0.000 1.215 60 Y HN -0.246 nan 8.280 nan 0.000 0.466 61 V N 0.674 120.476 119.914 -0.187 0.000 3.074 61 V HA 0.654 4.988 4.120 0.357 0.000 0.314 61 V C -0.703 175.214 176.094 -0.296 0.000 1.117 61 V CA -1.296 60.842 62.300 -0.270 0.000 1.014 61 V CB 2.175 33.679 31.823 -0.531 0.000 1.057 61 V HN 0.612 nan 8.190 nan 0.000 0.438 62 I N 2.197 122.635 120.570 -0.219 0.000 2.392 62 I HA 0.600 4.984 4.170 0.357 0.000 0.295 62 I C 0.309 176.344 176.117 -0.138 0.000 0.985 62 I CA 0.059 61.260 61.300 -0.166 0.000 1.221 62 I CB 1.802 39.758 38.000 -0.073 0.000 1.366 62 I HN 0.846 nan 8.210 nan 0.000 0.467 63 S N 4.150 119.779 115.700 -0.119 0.000 2.607 63 S HA 0.834 5.518 4.470 0.357 0.000 0.303 63 S C -0.423 174.189 174.600 0.020 0.000 1.086 63 S CA -0.526 57.691 58.200 0.027 0.000 0.995 63 S CB 1.588 64.803 63.200 0.026 0.000 1.084 63 S HN 0.664 nan 8.310 nan 0.000 0.507 64 A N 2.111 124.994 122.820 0.105 0.000 2.279 64 A HA 0.463 4.998 4.320 0.357 0.000 0.303 64 A C 0.656 178.208 177.584 -0.052 0.000 1.108 64 A CA -0.374 51.692 52.037 0.049 0.000 0.830 64 A CB 0.381 19.520 19.000 0.232 0.000 1.106 64 A HN 0.954 nan 8.150 nan 0.000 0.493 65 Q N -0.377 119.293 119.800 -0.218 0.000 2.389 65 Q HA 0.040 4.595 4.340 0.357 0.000 0.204 65 Q C -0.030 175.888 176.000 -0.137 0.000 0.944 65 Q CA 0.816 56.492 55.803 -0.212 0.000 0.908 65 Q CB 0.139 28.694 28.738 -0.306 0.000 1.002 65 Q HN 0.741 nan 8.270 nan 0.000 0.493 66 N N -1.432 117.224 118.700 -0.074 0.000 3.348 66 N HA 0.547 5.501 4.740 0.357 0.000 0.233 66 N C -2.184 173.433 175.510 0.178 0.000 1.440 66 N CA 0.008 53.080 53.050 0.037 0.000 0.887 66 N CB 1.145 39.655 38.487 0.038 0.000 1.410 66 N HN -0.019 nan 8.380 nan 0.000 0.502 67 A N 0.044 122.903 122.820 0.064 0.000 2.540 67 A HA 0.691 5.225 4.320 0.357 0.000 0.291 67 A C -1.427 176.101 177.584 -0.093 0.000 1.083 67 A CA -0.554 51.484 52.037 0.002 0.000 0.650 67 A CB 0.321 19.255 19.000 -0.109 0.000 1.292 67 A HN 0.797 nan 8.150 nan 0.000 0.435 68 I N -2.422 118.060 120.570 -0.147 0.000 2.982 68 I HA 0.807 5.192 4.170 0.357 0.000 0.312 68 I C 1.054 177.047 176.117 -0.207 0.000 1.041 68 I CA -0.487 60.688 61.300 -0.208 0.000 1.053 68 I CB 1.962 39.777 38.000 -0.310 0.000 1.248 68 I HN 0.759 nan 8.210 nan 0.000 0.471 69 A N 2.004 124.698 122.820 -0.210 0.000 1.897 69 A HA 0.124 4.658 4.320 0.357 0.000 0.215 69 A C 1.002 178.519 177.584 -0.113 0.000 1.181 69 A CA 1.231 53.174 52.037 -0.157 0.000 0.620 69 A CB -0.162 18.759 19.000 -0.131 0.000 0.821 69 A HN 0.674 nan 8.150 nan 0.000 0.443 70 K N -0.030 120.291 120.400 -0.132 0.000 2.426 70 K HA 0.520 5.054 4.320 0.357 0.000 0.251 70 K C -0.799 175.822 176.600 0.034 0.000 0.941 70 K CA -0.403 55.867 56.287 -0.029 0.000 0.808 70 K CB 1.903 34.414 32.500 0.019 0.000 1.265 70 K HN 0.160 nan 8.250 nan 0.000 0.432 71 S N 0.031 115.782 115.700 0.086 0.000 2.593 71 S HA 0.685 5.369 4.470 0.357 0.000 0.269 71 S C 0.533 175.278 174.600 0.241 0.000 1.334 71 S CA 0.438 58.721 58.200 0.138 0.000 1.015 71 S CB 0.987 64.230 63.200 0.072 0.000 0.912 71 S HN 0.862 nan 8.310 nan 0.000 0.541 72 G N -0.020 108.910 108.800 0.217 0.000 2.334 72 G HA2 0.375 4.550 3.960 0.357 0.000 0.249 72 G HA3 0.375 4.550 3.960 0.357 0.000 0.249 72 G C -1.059 173.707 174.900 -0.223 0.000 1.327 72 G CA -0.328 44.790 45.100 0.031 0.000 0.979 72 G HN 1.003 nan 8.290 nan 0.000 0.471 73 A N 0.008 122.416 122.820 -0.687 0.000 3.091 73 A HA 0.673 5.207 4.320 0.357 0.000 0.264 73 A C -0.688 176.400 177.584 -0.827 0.000 1.673 73 A CA -0.034 51.645 52.037 -0.597 0.000 1.362 73 A CB -1.232 17.500 19.000 -0.447 0.000 1.137 73 A HN 0.875 nan 8.150 nan 0.000 0.617 74 F N 0.439 120.372 119.950 -0.029 0.000 2.660 74 F HA 0.216 4.953 4.527 0.350 0.000 0.352 74 F C 0.662 176.439 175.800 -0.038 0.000 1.257 74 F CA -0.607 57.374 58.000 -0.031 0.000 1.200 74 F CB 0.638 39.616 39.000 -0.036 0.000 1.473 74 F HN 0.129 nan 8.300 nan 0.000 0.561 75 T N 1.146 115.732 114.554 0.054 0.000 2.905 75 T HA 0.344 4.908 4.350 0.357 0.000 0.299 75 T C 1.208 175.928 174.700 0.034 0.000 1.024 75 T CA 1.570 63.684 62.100 0.024 0.000 1.151 75 T CB 0.599 69.467 68.868 0.001 0.000 0.987 75 T HN 0.998 nan 8.240 nan 0.000 0.535 76 G N 2.826 111.631 108.800 0.008 0.000 2.258 76 G HA2 -0.177 3.998 3.960 0.357 0.000 0.233 76 G HA3 -0.177 3.998 3.960 0.357 0.000 0.233 76 G C 0.056 174.937 174.900 -0.032 0.000 1.006 76 G CA -0.331 44.765 45.100 -0.007 0.000 0.620 76 G HN 0.619 nan 8.290 nan 0.000 0.511 77 E N -0.185 120.000 120.200 -0.025 0.000 2.254 77 E HA 0.686 5.251 4.350 0.357 0.000 0.261 77 E C -0.269 176.217 176.600 -0.191 0.000 1.051 77 E CA -0.564 55.786 56.400 -0.083 0.000 0.902 77 E CB 2.211 31.887 29.700 -0.040 0.000 1.168 77 E HN 0.273 nan 8.360 nan 0.000 0.423 78 V N 1.132 120.849 119.914 -0.328 0.000 2.588 78 V HA 0.288 4.623 4.120 0.357 0.000 0.304 78 V C 0.081 176.034 176.094 -0.235 0.000 1.042 78 V CA -0.696 61.355 62.300 -0.415 0.000 0.877 78 V CB 1.797 33.039 31.823 -0.969 0.000 0.996 78 V HN 0.766 nan 8.190 nan 0.000 0.425 79 S N 4.538 120.153 115.700 -0.141 0.000 2.690 79 S HA 0.557 5.242 4.470 0.357 0.000 0.291 79 S C 0.957 175.531 174.600 -0.044 0.000 1.138 79 S CA -0.734 57.411 58.200 -0.093 0.000 1.013 79 S CB 1.474 64.648 63.200 -0.045 0.000 1.053 79 S HN 0.586 nan 8.310 nan 0.000 0.539 80 M N 0.649 120.214 119.600 -0.059 0.000 2.149 80 M HA -0.003 4.691 4.480 0.357 0.000 0.261 80 M C -1.030 175.402 176.300 0.219 0.000 1.064 80 M CA 1.615 56.922 55.300 0.012 0.000 1.102 80 M CB -1.587 30.909 32.600 -0.173 0.000 1.369 80 M HN 0.528 nan 8.290 nan 0.000 0.408 81 P HA -0.041 nan 4.420 nan 0.000 0.219 81 P C 1.366 178.723 177.300 0.096 0.000 1.150 81 P CA 1.148 64.317 63.100 0.115 0.000 0.814 81 P CB -0.069 31.671 31.700 0.068 0.000 0.787 82 I N -1.352 119.259 120.570 0.068 0.000 2.252 82 I HA -0.199 4.185 4.170 0.357 0.000 0.245 82 I C 2.170 178.334 176.117 0.078 0.000 1.102 82 I CA 1.230 62.557 61.300 0.045 0.000 1.385 82 I CB -0.472 37.525 38.000 -0.004 0.000 1.064 82 I HN -0.104 nan 8.210 nan 0.000 0.414 83 L N 0.325 121.630 121.223 0.137 0.000 2.056 83 L HA -0.222 4.332 4.340 0.357 0.000 0.207 83 L C 2.565 179.544 176.870 0.181 0.000 1.078 83 L CA 1.219 56.180 54.840 0.201 0.000 0.749 83 L CB -0.489 41.780 42.059 0.350 0.000 0.901 83 L HN 0.127 nan 8.230 nan 0.000 0.433 84 K N 0.605 121.119 120.400 0.190 0.000 2.063 84 K HA -0.256 4.278 4.320 0.357 0.000 0.208 84 K C 1.692 178.314 176.600 0.038 0.000 1.048 84 K CA 1.893 58.205 56.287 0.042 0.000 0.928 84 K CB -0.289 32.222 32.500 0.018 0.000 0.713 84 K HN 0.237 nan 8.250 nan 0.000 0.442 85 D N -0.071 120.360 120.400 0.053 0.000 2.178 85 D HA -0.138 4.716 4.640 0.357 0.000 0.201 85 D C 1.461 177.784 176.300 0.040 0.000 0.980 85 D CA 1.444 55.466 54.000 0.036 0.000 0.842 85 D CB -0.025 40.795 40.800 0.034 0.000 0.948 85 D HN 0.501 nan 8.370 nan 0.000 0.472 86 I N -4.283 116.320 120.570 0.055 0.000 3.812 86 I HA 0.435 4.819 4.170 0.357 0.000 0.320 86 I C 1.169 177.327 176.117 0.068 0.000 1.276 86 I CA 0.301 61.636 61.300 0.057 0.000 1.164 86 I CB -0.008 38.029 38.000 0.061 0.000 1.009 86 I HN 0.102 nan 8.210 nan 0.000 0.431 87 G N 1.346 110.190 108.800 0.073 0.000 2.130 87 G HA2 -0.177 3.997 3.960 0.357 0.000 0.216 87 G HA3 -0.177 3.997 3.960 0.357 0.000 0.216 87 G C -0.130 174.856 174.900 0.144 0.000 0.999 87 G CA -0.024 45.134 45.100 0.097 0.000 0.686 87 G HN 0.287 nan 8.290 nan 0.000 0.515 88 V N 2.695 122.686 119.914 0.128 0.000 2.370 88 V HA 0.630 4.964 4.120 0.357 0.000 0.283 88 V C 0.722 176.856 176.094 0.067 0.000 1.023 88 V CA -0.124 62.249 62.300 0.122 0.000 0.857 88 V CB 1.407 33.330 31.823 0.168 0.000 0.985 88 V HN 0.581 nan 8.190 nan 0.000 0.443 89 H N 1.496 120.563 119.070 -0.004 0.000 2.777 89 H HA 0.239 5.010 4.556 0.358 0.000 0.244 89 H C -1.183 174.117 175.328 -0.046 0.000 1.185 89 H CA -0.551 55.241 56.048 -0.427 0.000 0.945 89 H CB 0.026 29.532 29.762 -0.428 0.000 1.994 89 H HN 0.523 nan 8.280 nan 0.000 0.638 90 W N 1.019 122.256 121.300 -0.104 0.000 2.781 90 W HA 0.569 5.438 4.660 0.350 0.000 0.345 90 W C -0.800 175.860 176.519 0.236 0.000 1.085 90 W CA -0.906 56.489 57.345 0.083 0.000 1.198 90 W CB 2.210 31.620 29.460 -0.083 0.000 1.423 90 W HN -0.013 nan 8.180 nan 0.000 0.532 91 V N 4.239 124.373 119.914 0.367 0.000 2.969 91 V HA 0.538 4.873 4.120 0.357 0.000 0.304 91 V C -1.198 174.959 176.094 0.105 0.000 1.192 91 V CA -1.036 61.368 62.300 0.173 0.000 0.962 91 V CB 1.755 33.567 31.823 -0.019 0.000 1.045 91 V HN 0.442 nan 8.190 nan 0.000 0.428 92 I N 6.573 127.181 120.570 0.063 0.000 2.365 92 I HA 0.476 4.860 4.170 0.357 0.000 0.291 92 I C -0.545 175.579 176.117 0.011 0.000 1.004 92 I CA -0.299 61.028 61.300 0.045 0.000 1.311 92 I CB 1.312 39.328 38.000 0.026 0.000 1.401 92 I HN 0.405 nan 8.210 nan 0.000 0.491 93 L N 4.853 126.079 121.223 0.005 0.000 2.381 93 L HA 0.555 5.109 4.340 0.357 0.000 0.268 93 L C 0.671 177.543 176.870 0.003 0.000 0.997 93 L CA -0.701 54.131 54.840 -0.013 0.000 0.818 93 L CB 1.968 43.992 42.059 -0.060 0.000 1.310 93 L HN 0.852 nan 8.230 nan 0.000 0.416 94 G N 0.603 109.410 108.800 0.012 0.000 2.246 94 G HA2 -0.255 3.919 3.960 0.357 0.000 0.273 94 G HA3 -0.255 3.919 3.960 0.357 0.000 0.273 94 G C 0.185 175.092 174.900 0.012 0.000 1.055 94 G CA 0.020 45.122 45.100 0.003 0.000 0.851 94 G HN 0.789 nan 8.290 nan 0.000 0.500 95 H N 0.251 119.299 119.070 -0.038 0.000 2.790 95 H HA 0.291 5.065 4.556 0.363 0.000 0.358 95 H C 1.755 177.041 175.328 -0.069 0.000 1.103 95 H CA 0.844 56.861 56.048 -0.052 0.000 1.426 95 H CB 1.150 30.890 29.762 -0.038 0.000 1.424 95 H HN 0.188 nan 8.280 nan 0.000 0.599 96 S N 2.845 118.272 115.700 -0.455 0.000 2.380 96 S HA -0.217 4.467 4.470 0.357 0.000 0.229 96 S C 1.716 176.206 174.600 -0.184 0.000 1.043 96 S CA 2.048 60.067 58.200 -0.301 0.000 1.038 96 S CB -0.038 62.916 63.200 -0.409 0.000 0.872 96 S HN 0.756 nan 8.310 nan 0.000 0.456 97 E N 0.009 120.205 120.200 -0.007 0.000 2.153 97 E HA -0.080 4.485 4.350 0.357 0.000 0.194 97 E C 2.538 179.087 176.600 -0.086 0.000 0.988 97 E CA 0.875 57.172 56.400 -0.173 0.000 0.811 97 E CB -0.015 29.767 29.700 0.137 0.000 0.746 97 E HN 0.448 nan 8.360 nan 0.000 0.466 98 R N 0.262 120.847 120.500 0.142 0.000 2.075 98 R HA 0.026 4.580 4.340 0.357 0.000 0.226 98 R C 2.300 178.656 176.300 0.094 0.000 1.114 98 R CA 0.762 57.009 56.100 0.245 0.000 0.972 98 R CB -0.156 30.272 30.300 0.213 0.000 0.869 98 R HN 0.079 nan 8.270 nan 0.000 0.437 99 R N -0.132 120.369 120.500 0.001 0.000 2.127 99 R HA -0.075 4.479 4.340 0.357 0.000 0.238 99 R C 2.035 178.288 176.300 -0.077 0.000 1.134 99 R CA 1.794 57.873 56.100 -0.035 0.000 0.975 99 R CB -0.223 30.038 30.300 -0.065 0.000 0.865 99 R HN 0.208 nan 8.270 nan 0.000 0.447 100 T N -0.445 114.001 114.554 -0.180 0.000 2.866 100 T HA -0.023 4.542 4.350 0.357 0.000 0.250 100 T C 1.286 175.880 174.700 -0.176 0.000 1.033 100 T CA 0.927 62.886 62.100 -0.234 0.000 1.145 100 T CB -0.201 68.406 68.868 -0.435 0.000 0.866 100 T HN 0.138 nan 8.240 nan 0.000 0.434 101 Y N -0.196 119.928 120.300 -0.293 0.000 2.314 101 Y HA 0.189 4.947 4.550 0.347 0.000 0.294 101 Y C 1.111 176.691 175.900 -0.533 0.000 1.119 101 Y CA -0.332 57.421 58.100 -0.578 0.000 1.179 101 Y CB -0.314 37.453 38.460 -1.155 0.000 1.025 101 Y HN 0.295 nan 8.280 nan 0.000 0.541 102 Y N -1.033 119.366 120.300 0.165 0.000 2.706 102 Y HA 0.493 5.314 4.550 0.451 0.000 0.255 102 Y C 1.501 177.437 175.900 0.060 0.000 1.163 102 Y CA -0.736 57.428 58.100 0.108 0.000 1.174 102 Y CB 0.493 39.015 38.460 0.105 0.000 1.200 102 Y HN 0.124 nan 8.280 nan 0.000 0.544 103 G N 0.771 109.644 108.800 0.121 0.000 2.198 103 G HA2 -0.297 3.877 3.960 0.357 0.000 0.260 103 G HA3 -0.297 3.877 3.960 0.357 0.000 0.260 103 G C -0.156 174.779 174.900 0.059 0.000 1.025 103 G CA -0.093 45.052 45.100 0.075 0.000 0.769 103 G HN 0.465 nan 8.290 nan 0.000 0.507 104 E N 1.684 121.920 120.200 0.059 0.000 2.052 104 E HA 0.351 4.915 4.350 0.357 0.000 0.283 104 E C 1.248 177.853 176.600 0.008 0.000 1.071 104 E CA 0.297 56.716 56.400 0.032 0.000 0.851 104 E CB 0.503 30.226 29.700 0.039 0.000 1.066 104 E HN 0.529 nan 8.360 nan 0.000 0.396 105 T N -0.182 114.374 114.554 0.003 0.000 2.732 105 T HA 0.052 4.616 4.350 0.357 0.000 0.287 105 T C 0.912 175.604 174.700 -0.014 0.000 0.993 105 T CA -0.740 61.356 62.100 -0.005 0.000 0.966 105 T CB 0.833 69.700 68.868 -0.001 0.000 1.047 105 T HN 0.178 nan 8.240 nan 0.000 0.527 106 D N -0.004 120.386 120.400 -0.017 0.000 2.149 106 D HA -0.102 4.752 4.640 0.357 0.000 0.198 106 D C 2.061 178.349 176.300 -0.021 0.000 0.990 106 D CA 0.985 54.972 54.000 -0.023 0.000 0.839 106 D CB -0.098 40.689 40.800 -0.023 0.000 0.948 106 D HN 0.550 nan 8.370 nan 0.000 0.460 107 E N 0.519 120.711 120.200 -0.014 0.000 2.051 107 E HA -0.095 4.469 4.350 0.357 0.000 0.192 107 E C 2.476 179.063 176.600 -0.021 0.000 0.991 107 E CA 0.266 56.658 56.400 -0.013 0.000 0.799 107 E CB -0.200 29.497 29.700 -0.006 0.000 0.748 107 E HN 0.367 nan 8.360 nan 0.000 0.449 108 I N 0.355 120.913 120.570 -0.019 0.000 2.226 108 I HA -0.266 4.118 4.170 0.357 0.000 0.245 108 I C 2.420 178.514 176.117 -0.039 0.000 1.100 108 I CA 0.706 61.990 61.300 -0.027 0.000 1.374 108 I CB -0.184 37.806 38.000 -0.017 0.000 1.057 108 I HN -0.052 nan 8.210 nan 0.000 0.413 109 V N 0.848 120.741 119.914 -0.035 0.000 2.307 109 V HA -0.285 4.049 4.120 0.357 0.000 0.245 109 V C 2.708 178.766 176.094 -0.060 0.000 1.045 109 V CA 1.957 64.229 62.300 -0.046 0.000 1.024 109 V CB -1.051 30.747 31.823 -0.041 0.000 0.651 109 V HN 0.497 nan 8.190 nan 0.000 0.449 110 A N -0.582 122.207 122.820 -0.051 0.000 1.908 110 A HA -0.303 4.232 4.320 0.357 0.000 0.218 110 A C 2.183 179.731 177.584 -0.061 0.000 1.181 110 A CA 2.078 54.082 52.037 -0.055 0.000 0.627 110 A CB -0.502 18.478 19.000 -0.033 0.000 0.818 110 A HN 0.657 nan 8.150 nan 0.000 0.445 111 Q N -0.289 119.479 119.800 -0.053 0.000 2.050 111 Q HA -0.202 4.352 4.340 0.357 0.000 0.202 111 Q C 2.119 178.071 176.000 -0.080 0.000 0.980 111 Q CA 1.684 57.452 55.803 -0.058 0.000 0.840 111 Q CB -0.291 28.417 28.738 -0.051 0.000 0.898 111 Q HN 0.659 nan 8.270 nan 0.000 0.424 112 K N 0.291 120.637 120.400 -0.090 0.000 2.032 112 K HA -0.145 4.390 4.320 0.357 0.000 0.209 112 K C 2.185 178.705 176.600 -0.133 0.000 1.048 112 K CA 1.489 57.706 56.287 -0.117 0.000 0.927 112 K CB -0.270 32.163 32.500 -0.111 0.000 0.712 112 K HN 0.021 nan 8.250 nan 0.000 0.441 113 V N 0.947 120.787 119.914 -0.124 0.000 2.343 113 V HA -0.265 4.069 4.120 0.357 0.000 0.247 113 V C 2.492 178.500 176.094 -0.144 0.000 1.051 113 V CA 2.016 64.229 62.300 -0.145 0.000 1.036 113 V CB -0.360 31.369 31.823 -0.157 0.000 0.654 113 V HN 0.390 nan 8.190 nan 0.000 0.451 114 S N -0.847 114.782 115.700 -0.119 0.000 2.356 114 S HA -0.215 4.470 4.470 0.357 0.000 0.223 114 S C 2.040 176.592 174.600 -0.081 0.000 1.032 114 S CA 1.571 59.712 58.200 -0.099 0.000 1.005 114 S CB -0.265 62.894 63.200 -0.069 0.000 0.867 114 S HN 0.618 nan 8.310 nan 0.000 0.449 115 E N 1.202 121.351 120.200 -0.084 0.000 2.077 115 E HA -0.084 4.481 4.350 0.357 0.000 0.193 115 E C 2.384 178.942 176.600 -0.069 0.000 0.989 115 E CA 1.162 57.519 56.400 -0.072 0.000 0.800 115 E CB -0.725 28.921 29.700 -0.090 0.000 0.746 115 E HN 0.597 nan 8.360 nan 0.000 0.452 116 A N 0.793 123.536 122.820 -0.130 0.000 1.908 116 A HA -0.209 4.325 4.320 0.357 0.000 0.218 116 A C 2.641 180.247 177.584 0.037 0.000 1.181 116 A CA 1.550 53.499 52.037 -0.145 0.000 0.627 116 A CB -0.923 17.914 19.000 -0.272 0.000 0.818 116 A HN 0.347 nan 8.150 nan 0.000 0.445 117 C N -0.741 118.538 119.300 -0.036 0.000 2.446 117 C HA -0.046 4.629 4.460 0.357 0.000 0.277 117 C C 2.692 177.682 174.990 0.000 0.000 1.275 117 C CA 1.168 60.166 59.018 -0.033 0.000 1.727 117 C CB -0.949 26.729 27.740 -0.103 0.000 2.010 117 C HN 0.591 nan 8.230 nan 0.000 0.486 118 K N 0.332 120.730 120.400 -0.002 0.000 2.097 118 K HA -0.169 4.366 4.320 0.357 0.000 0.206 118 K C 1.776 178.400 176.600 0.040 0.000 1.049 118 K CA 1.296 57.589 56.287 0.010 0.000 0.933 118 K CB -0.240 32.261 32.500 0.001 0.000 0.717 118 K HN 0.633 nan 8.250 nan 0.000 0.442 119 Q N -0.648 119.210 119.800 0.097 0.000 2.365 119 Q HA 0.057 4.611 4.340 0.357 0.000 0.203 119 Q C 0.564 176.647 176.000 0.138 0.000 0.929 119 Q CA 0.371 56.266 55.803 0.154 0.000 0.948 119 Q CB 0.749 29.642 28.738 0.258 0.000 1.043 119 Q HN 0.515 nan 8.270 nan 0.000 0.505 120 G N 0.394 109.246 108.800 0.086 0.000 2.141 120 G HA2 -0.261 3.913 3.960 0.357 0.000 0.242 120 G HA3 -0.261 3.913 3.960 0.357 0.000 0.242 120 G C -0.176 174.685 174.900 -0.065 0.000 0.982 120 G CA -0.463 44.623 45.100 -0.024 0.000 0.662 120 G HN 0.247 nan 8.290 nan 0.000 0.527 121 F N 0.719 120.623 119.950 -0.076 0.000 2.406 121 F HA 0.653 5.398 4.527 0.362 0.000 0.327 121 F C 1.306 176.955 175.800 -0.251 0.000 1.153 121 F CA -0.462 57.475 58.000 -0.105 0.000 1.218 121 F CB 0.622 39.568 39.000 -0.090 0.000 1.215 121 F HN -0.071 nan 8.300 nan 0.000 0.570 122 M N 2.774 122.173 119.600 -0.335 0.000 2.180 122 M HA 0.289 4.984 4.480 0.357 0.000 0.358 122 M C -0.762 175.272 176.300 -0.443 0.000 1.233 122 M CA -0.337 54.537 55.300 -0.710 0.000 1.114 122 M CB 0.816 32.271 32.600 -1.909 0.000 1.594 122 M HN 0.129 nan 8.290 nan 0.000 0.467 123 V N 5.318 125.057 119.914 -0.292 0.000 2.555 123 V HA 0.502 4.837 4.120 0.357 0.000 0.302 123 V C -0.035 176.020 176.094 -0.065 0.000 1.038 123 V CA -0.653 61.573 62.300 -0.123 0.000 0.887 123 V CB 2.297 34.040 31.823 -0.133 0.000 0.991 123 V HN 0.688 nan 8.190 nan 0.000 0.434 124 I N 4.289 124.882 120.570 0.039 0.000 2.337 124 I HA 0.567 4.952 4.170 0.357 0.000 0.285 124 I C 0.436 176.568 176.117 0.025 0.000 1.041 124 I CA -0.261 61.083 61.300 0.074 0.000 1.199 124 I CB 1.310 39.403 38.000 0.154 0.000 1.370 124 I HN 0.684 nan 8.210 nan 0.000 0.470 125 A N 6.207 129.022 122.820 -0.009 0.000 2.260 125 A HA 0.549 5.084 4.320 0.357 0.000 0.314 125 A C -0.423 177.150 177.584 -0.019 0.000 1.257 125 A CA -0.353 51.664 52.037 -0.032 0.000 0.871 125 A CB 0.410 19.364 19.000 -0.076 0.000 1.166 125 A HN 0.758 nan 8.150 nan 0.000 0.522 126 C N 3.582 122.866 119.300 -0.026 0.000 2.330 126 C HA 0.732 5.406 4.460 0.357 0.000 0.344 126 C C 0.433 175.381 174.990 -0.070 0.000 1.273 126 C CA -0.406 58.579 59.018 -0.055 0.000 1.879 126 C CB -0.895 26.789 27.740 -0.093 0.000 2.376 126 C HN 0.761 nan 8.230 nan 0.000 0.534 127 I N 0.728 121.263 120.570 -0.057 0.000 3.174 127 I HA 1.043 5.427 4.170 0.357 0.000 0.313 127 I C -0.138 175.976 176.117 -0.004 0.000 1.155 127 I CA -0.513 60.770 61.300 -0.029 0.000 0.977 127 I CB 2.295 40.298 38.000 0.005 0.000 1.248 127 I HN 0.806 nan 8.210 nan 0.000 0.453 128 G N 1.943 110.761 108.800 0.030 0.000 2.347 128 G HA2 0.341 4.516 3.960 0.357 0.000 0.303 128 G HA3 0.341 4.516 3.960 0.357 0.000 0.303 128 G C -2.049 172.874 174.900 0.039 0.000 1.481 128 G CA -0.607 44.523 45.100 0.049 0.000 0.914 128 G HN 1.018 nan 8.290 nan 0.000 0.638 129 E N -0.219 120.045 120.200 0.106 0.000 2.212 129 E HA 0.703 5.268 4.350 0.357 0.000 0.270 129 E C 0.415 177.099 176.600 0.141 0.000 0.956 129 E CA -0.147 56.331 56.400 0.130 0.000 0.825 129 E CB 1.529 31.358 29.700 0.215 0.000 1.167 129 E HN 0.847 nan 8.360 nan 0.000 0.400 130 T N -0.547 114.093 114.554 0.144 0.000 2.770 130 T HA 0.160 4.724 4.350 0.357 0.000 0.281 130 T C 1.213 176.110 174.700 0.329 0.000 0.981 130 T CA -0.638 61.578 62.100 0.193 0.000 0.955 130 T CB 0.557 69.483 68.868 0.097 0.000 1.060 130 T HN 0.397 nan 8.240 nan 0.000 0.531 131 L N 0.431 121.840 121.223 0.310 0.000 2.201 131 L HA 0.037 4.591 4.340 0.357 0.000 0.212 131 L C 2.550 179.437 176.870 0.029 0.000 1.105 131 L CA 1.683 56.590 54.840 0.112 0.000 0.775 131 L CB -1.138 40.953 42.059 0.053 0.000 0.913 131 L HN 0.687 nan 8.230 nan 0.000 0.440 132 Q N -0.837 118.997 119.800 0.057 0.000 2.123 132 Q HA -0.144 4.410 4.340 0.357 0.000 0.199 132 Q C 2.244 178.266 176.000 0.036 0.000 0.966 132 Q CA 1.613 57.434 55.803 0.030 0.000 0.845 132 Q CB -0.252 28.504 28.738 0.029 0.000 0.907 132 Q HN 0.578 nan 8.270 nan 0.000 0.439 133 Q N -0.224 119.615 119.800 0.065 0.000 2.079 133 Q HA -0.141 4.414 4.340 0.357 0.000 0.200 133 Q C 2.064 178.108 176.000 0.072 0.000 0.974 133 Q CA 1.332 57.174 55.803 0.066 0.000 0.840 133 Q CB -0.101 28.685 28.738 0.080 0.000 0.898 133 Q HN 0.168 nan 8.270 nan 0.000 0.430 134 R N 1.081 121.642 120.500 0.101 0.000 2.081 134 R HA -0.152 4.402 4.340 0.357 0.000 0.235 134 R C 1.649 177.952 176.300 0.005 0.000 1.131 134 R CA 1.482 57.631 56.100 0.083 0.000 0.960 134 R CB -0.061 30.303 30.300 0.106 0.000 0.856 134 R HN 0.095 nan 8.270 nan 0.000 0.436 135 E N 0.110 120.295 120.200 -0.025 0.000 2.274 135 E HA -0.011 4.554 4.350 0.357 0.000 0.194 135 E C 1.275 177.867 176.600 -0.013 0.000 0.996 135 E CA 1.137 57.514 56.400 -0.038 0.000 0.840 135 E CB 0.003 29.674 29.700 -0.049 0.000 0.772 135 E HN 0.498 nan 8.360 nan 0.000 0.491 136 A N 0.801 123.623 122.820 0.003 0.000 2.302 136 A HA 0.053 4.587 4.320 0.357 0.000 0.219 136 A C 0.128 177.720 177.584 0.013 0.000 1.243 136 A CA 0.020 52.062 52.037 0.008 0.000 0.856 136 A CB -0.774 18.234 19.000 0.012 0.000 0.893 136 A HN 0.315 nan 8.150 nan 0.000 0.491 137 N N -0.716 117.994 118.700 0.016 0.000 2.727 137 N HA -0.216 4.739 4.740 0.357 0.000 0.249 137 N C 0.437 175.964 175.510 0.028 0.000 1.048 137 N CA 0.979 54.042 53.050 0.022 0.000 0.714 137 N CB -0.961 37.535 38.487 0.014 0.000 0.959 137 N HN 0.742 nan 8.380 nan 0.000 0.544 138 Q N -1.326 118.496 119.800 0.037 0.000 2.219 138 Q HA 0.114 4.669 4.340 0.357 0.000 0.209 138 Q C 1.205 177.232 176.000 0.045 0.000 0.854 138 Q CA 0.197 56.021 55.803 0.035 0.000 0.960 138 Q CB 0.495 29.253 28.738 0.033 0.000 1.116 138 Q HN 0.418 nan 8.270 nan 0.000 0.500 139 T N 1.046 115.640 114.554 0.066 0.000 2.624 139 T HA -0.273 4.292 4.350 0.357 0.000 0.268 139 T C 1.902 176.624 174.700 0.037 0.000 1.041 139 T CA 1.717 63.871 62.100 0.089 0.000 1.159 139 T CB -0.175 68.769 68.868 0.127 0.000 0.863 139 T HN 0.437 nan 8.240 nan 0.000 0.434 140 A N 1.296 124.125 122.820 0.015 0.000 1.902 140 A HA -0.123 4.411 4.320 0.357 0.000 0.217 140 A C 2.227 179.793 177.584 -0.029 0.000 1.181 140 A CA 2.048 54.075 52.037 -0.016 0.000 0.623 140 A CB -0.563 18.435 19.000 -0.004 0.000 0.818 140 A HN 0.517 nan 8.150 nan 0.000 0.443 141 K N -0.286 120.108 120.400 -0.009 0.000 2.097 141 K HA -0.080 4.455 4.320 0.357 0.000 0.206 141 K C 1.809 178.391 176.600 -0.030 0.000 1.049 141 K CA 1.541 57.818 56.287 -0.016 0.000 0.933 141 K CB -0.227 32.275 32.500 0.002 0.000 0.717 141 K HN 0.247 nan 8.250 nan 0.000 0.442 142 V N 1.301 121.208 119.914 -0.012 0.000 2.270 142 V HA -0.231 4.104 4.120 0.357 0.000 0.245 142 V C 2.405 178.475 176.094 -0.040 0.000 1.043 142 V CA 1.802 64.095 62.300 -0.012 0.000 1.014 142 V CB -0.277 31.561 31.823 0.024 0.000 0.645 142 V HN 0.414 nan 8.190 nan 0.000 0.447 143 V N -1.375 118.514 119.914 -0.040 0.000 2.407 143 V HA -0.201 4.133 4.120 0.357 0.000 0.248 143 V C 2.181 178.167 176.094 -0.181 0.000 1.055 143 V CA 1.885 64.139 62.300 -0.077 0.000 1.049 143 V CB -0.896 30.877 31.823 -0.085 0.000 0.662 143 V HN 0.459 nan 8.190 nan 0.000 0.455 144 L N 0.881 121.971 121.223 -0.221 0.000 2.156 144 L HA -0.068 4.486 4.340 0.357 0.000 0.208 144 L C 2.824 179.479 176.870 -0.358 0.000 1.095 144 L CA 1.624 56.220 54.840 -0.407 0.000 0.770 144 L CB -0.650 41.192 42.059 -0.362 0.000 0.914 144 L HN 0.392 nan 8.230 nan 0.000 0.439 145 S N -0.554 115.036 115.700 -0.183 0.000 2.368 145 S HA -0.186 4.499 4.470 0.357 0.000 0.224 145 S C 1.892 176.419 174.600 -0.122 0.000 1.029 145 S CA 0.961 59.087 58.200 -0.123 0.000 0.988 145 S CB -0.233 62.931 63.200 -0.060 0.000 0.838 145 S HN 0.440 nan 8.310 nan 0.000 0.462 146 Q N 0.686 120.418 119.800 -0.114 0.000 2.096 146 Q HA -0.097 4.457 4.340 0.357 0.000 0.204 146 Q C 2.192 178.119 176.000 -0.121 0.000 0.982 146 Q CA 1.674 57.421 55.803 -0.093 0.000 0.850 146 Q CB -0.488 28.207 28.738 -0.071 0.000 0.901 146 Q HN 0.499 nan 8.270 nan 0.000 0.422 147 T N 0.360 114.789 114.554 -0.209 0.000 2.857 147 T HA -0.100 4.465 4.350 0.357 0.000 0.266 147 T C 2.068 176.620 174.700 -0.246 0.000 1.048 147 T CA 1.409 63.366 62.100 -0.238 0.000 1.139 147 T CB -0.131 68.500 68.868 -0.394 0.000 0.874 147 T HN 0.398 nan 8.240 nan 0.000 0.455 148 S N 1.485 116.972 115.700 -0.356 0.000 2.496 148 S HA 0.265 4.949 4.470 0.357 0.000 0.224 148 S C 2.341 176.971 174.600 0.050 0.000 0.996 148 S CA 0.498 58.642 58.200 -0.092 0.000 0.927 148 S CB -0.341 62.854 63.200 -0.008 0.000 0.774 148 S HN 0.452 nan 8.310 nan 0.000 0.524 149 A N 2.090 124.902 122.820 -0.013 0.000 1.933 149 A HA 0.134 4.668 4.320 0.357 0.000 0.218 149 A C 2.102 179.698 177.584 0.020 0.000 1.175 149 A CA 1.192 53.235 52.037 0.010 0.000 0.628 149 A CB -0.698 18.293 19.000 -0.015 0.000 0.814 149 A HN 0.559 nan 8.150 nan 0.000 0.444 150 I N -0.460 120.115 120.570 0.008 0.000 2.233 150 I HA -0.209 4.176 4.170 0.357 0.000 0.243 150 I C 2.967 179.122 176.117 0.064 0.000 1.093 150 I CA 0.895 62.191 61.300 -0.007 0.000 1.380 150 I CB -0.321 37.644 38.000 -0.059 0.000 1.067 150 I HN 0.333 nan 8.210 nan 0.000 0.413 151 A N 0.913 123.872 122.820 0.233 0.000 1.917 151 A HA -0.246 4.288 4.320 0.357 0.000 0.219 151 A C 2.531 180.291 177.584 0.292 0.000 1.182 151 A CA 1.983 54.299 52.037 0.465 0.000 0.633 151 A CB -0.924 18.505 19.000 0.715 0.000 0.819 151 A HN 0.446 nan 8.150 nan 0.000 0.448 152 A N -0.799 122.141 122.820 0.201 0.000 1.986 152 A HA -0.168 4.366 4.320 0.357 0.000 0.220 152 A C 1.935 179.574 177.584 0.091 0.000 1.171 152 A CA 1.849 53.968 52.037 0.137 0.000 0.640 152 A CB -0.249 18.810 19.000 0.099 0.000 0.811 152 A HN 0.372 nan 8.150 nan 0.000 0.451 153 K N -0.974 119.463 120.400 0.062 0.000 2.374 153 K HA 0.341 4.876 4.320 0.357 0.000 0.196 153 K C 0.071 176.679 176.600 0.014 0.000 1.023 153 K CA 0.073 56.374 56.287 0.023 0.000 1.103 153 K CB 0.062 32.557 32.500 -0.010 0.000 0.848 153 K HN 0.448 nan 8.250 nan 0.000 0.528 154 L N 0.097 121.347 121.223 0.045 0.000 2.334 154 L HA 0.320 4.874 4.340 0.357 0.000 0.270 154 L C 0.538 177.473 176.870 0.109 0.000 1.018 154 L CA -0.563 54.288 54.840 0.019 0.000 0.811 154 L CB 1.703 43.700 42.059 -0.104 0.000 1.271 154 L HN -0.216 nan 8.230 nan 0.000 0.443 155 T N -0.448 114.159 114.554 0.088 0.000 2.943 155 T HA 0.140 4.704 4.350 0.357 0.000 0.284 155 T C 0.853 175.682 174.700 0.216 0.000 1.015 155 T CA -0.458 61.714 62.100 0.121 0.000 1.042 155 T CB 1.633 70.540 68.868 0.065 0.000 1.055 155 T HN 0.634 nan 8.240 nan 0.000 0.500 156 K N 1.241 121.758 120.400 0.194 0.000 2.032 156 K HA -0.167 4.367 4.320 0.357 0.000 0.209 156 K C 1.241 177.988 176.600 0.245 0.000 1.048 156 K CA 2.164 58.589 56.287 0.230 0.000 0.927 156 K CB -0.122 32.432 32.500 0.090 0.000 0.712 156 K HN 0.504 nan 8.250 nan 0.000 0.441 157 D N 0.236 120.720 120.400 0.139 0.000 2.182 157 D HA -0.147 4.707 4.640 0.357 0.000 0.201 157 D C 1.620 177.980 176.300 0.099 0.000 0.986 157 D CA 1.299 55.360 54.000 0.102 0.000 0.847 157 D CB -0.205 40.628 40.800 0.055 0.000 0.942 157 D HN 0.400 nan 8.370 nan 0.000 0.467 158 A N -0.414 122.451 122.820 0.076 0.000 2.121 158 A HA -0.124 4.410 4.320 0.357 0.000 0.218 158 A C 1.686 179.222 177.584 -0.080 0.000 1.154 158 A CA 0.531 52.550 52.037 -0.030 0.000 0.679 158 A CB -0.997 17.943 19.000 -0.100 0.000 0.795 158 A HN 0.294 nan 8.150 nan 0.000 0.458 159 W N 0.550 121.850 121.300 -0.000 0.000 2.595 159 W HA -0.028 4.849 4.660 0.362 0.000 0.257 159 W C 1.773 178.288 176.519 -0.007 0.000 1.267 159 W CA 0.691 58.039 57.345 0.004 0.000 1.300 159 W CB -0.145 29.325 29.460 0.017 0.000 1.120 159 W HN 0.348 nan 8.180 nan 0.000 0.618 160 N N 0.070 118.863 118.700 0.156 0.000 2.364 160 N HA -0.148 4.806 4.740 0.357 0.000 0.183 160 N C 1.125 176.637 175.510 0.004 0.000 1.022 160 N CA 1.192 54.289 53.050 0.079 0.000 0.883 160 N CB -0.233 38.284 38.487 0.050 0.000 0.965 160 N HN 0.439 nan 8.380 nan 0.000 0.438 161 Q N -0.122 119.645 119.800 -0.055 0.000 2.319 161 Q HA 0.194 4.748 4.340 0.357 0.000 0.202 161 Q C -0.396 175.496 176.000 -0.180 0.000 0.896 161 Q CA -0.036 55.684 55.803 -0.139 0.000 0.942 161 Q CB 1.162 29.818 28.738 -0.138 0.000 1.083 161 Q HN -0.012 nan 8.270 nan 0.000 0.510 162 V N 1.181 121.015 119.914 -0.133 0.000 2.427 162 V HA 0.306 4.641 4.120 0.357 0.000 0.286 162 V C -0.246 175.834 176.094 -0.023 0.000 1.034 162 V CA -0.635 61.572 62.300 -0.156 0.000 0.893 162 V CB 1.806 33.417 31.823 -0.353 0.000 0.982 162 V HN -0.146 nan 8.190 nan 0.000 0.452 163 V N 6.249 126.153 119.914 -0.017 0.000 2.495 163 V HA 0.493 4.827 4.120 0.357 0.000 0.298 163 V C -0.210 175.916 176.094 0.054 0.000 1.031 163 V CA -0.569 61.768 62.300 0.062 0.000 0.871 163 V CB 1.832 33.722 31.823 0.111 0.000 0.988 163 V HN 0.618 nan 8.190 nan 0.000 0.432 164 L N 3.757 125.025 121.223 0.076 0.000 2.325 164 L HA 0.828 5.383 4.340 0.357 0.000 0.279 164 L C 0.260 177.151 176.870 0.036 0.000 1.054 164 L CA -0.508 54.361 54.840 0.049 0.000 0.804 164 L CB 1.739 43.834 42.059 0.061 0.000 1.200 164 L HN 0.748 nan 8.230 nan 0.000 0.436 165 A N 2.951 125.786 122.820 0.026 0.000 2.363 165 A HA 0.359 4.894 4.320 0.357 0.000 0.296 165 A C -1.254 176.339 177.584 0.014 0.000 1.237 165 A CA -0.392 51.660 52.037 0.026 0.000 0.773 165 A CB 0.400 19.412 19.000 0.020 0.000 1.153 165 A HN 0.561 nan 8.150 nan 0.000 0.473 166 Y N 2.202 122.445 120.300 -0.095 0.000 2.436 166 Y HA 0.436 5.201 4.550 0.358 0.000 0.343 166 Y C -0.091 175.737 175.900 -0.120 0.000 1.008 166 Y CA -0.186 57.866 58.100 -0.081 0.000 1.241 166 Y CB 0.595 39.034 38.460 -0.035 0.000 1.153 166 Y HN 0.649 nan 8.280 nan 0.000 0.521 167 E N 9.053 128.834 120.200 -0.697 0.000 2.402 167 E HA 0.226 4.790 4.350 0.357 0.000 0.244 167 E C -2.737 173.346 176.600 -0.863 0.000 0.945 167 E CA -2.310 53.605 56.400 -0.809 0.000 0.774 167 E CB 1.064 30.440 29.700 -0.541 0.000 1.296 167 E HN 0.482 nan 8.360 nan 0.000 0.414 168 P HA -0.081 nan 4.420 nan 0.000 0.262 168 P C 1.103 177.889 177.300 -0.856 0.000 1.182 168 P CA 0.095 62.602 63.100 -0.988 0.000 0.761 168 P CB 0.966 31.788 31.700 -1.462 0.000 0.795 169 V N 3.854 123.462 119.914 -0.510 0.000 2.594 169 V HA -0.184 4.150 4.120 0.357 0.000 0.253 169 V C 2.026 178.001 176.094 -0.198 0.000 1.069 169 V CA 1.755 63.878 62.300 -0.294 0.000 1.082 169 V CB -1.283 30.464 31.823 -0.127 0.000 0.680 169 V HN 0.717 nan 8.190 nan 0.000 0.469 170 W N 0.145 121.419 121.300 -0.043 0.000 2.800 170 W HA 0.263 5.139 4.660 0.360 0.000 0.249 170 W C 1.847 178.364 176.519 -0.003 0.000 1.294 170 W CA 0.672 58.008 57.345 -0.014 0.000 1.402 170 W CB -0.666 28.798 29.460 0.005 0.000 1.126 170 W HN 0.293 nan 8.180 nan 0.000 0.652 171 A N 1.038 123.612 122.820 -0.411 0.000 2.238 171 A HA 0.234 4.768 4.320 0.357 0.000 0.210 171 A C 0.830 178.324 177.584 -0.150 0.000 1.179 171 A CA -0.095 51.797 52.037 -0.241 0.000 0.827 171 A CB -0.514 18.188 19.000 -0.496 0.000 0.856 171 A HN 0.187 nan 8.150 nan 0.000 0.488 172 I N 0.533 121.000 120.570 -0.171 0.000 2.379 172 I HA 0.335 4.719 4.170 0.357 0.000 0.290 172 I C 1.484 177.588 176.117 -0.021 0.000 1.063 172 I CA 0.641 61.873 61.300 -0.112 0.000 1.351 172 I CB 0.591 38.507 38.000 -0.140 0.000 1.410 172 I HN 0.390 nan 8.210 nan 0.000 0.505 173 G N 4.109 112.912 108.800 0.005 0.000 2.180 173 G HA2 -0.358 3.817 3.960 0.357 0.000 0.263 173 G HA3 -0.358 3.817 3.960 0.357 0.000 0.263 173 G C 0.844 175.770 174.900 0.043 0.000 0.989 173 G CA 0.938 46.057 45.100 0.032 0.000 0.692 173 G HN 0.724 nan 8.290 nan 0.000 0.526 174 T N -3.667 110.918 114.554 0.051 0.000 3.037 174 T HA 0.436 5.000 4.350 0.357 0.000 0.252 174 T C 2.423 177.168 174.700 0.075 0.000 1.073 174 T CA 1.608 63.752 62.100 0.073 0.000 1.091 174 T CB 0.419 69.352 68.868 0.108 0.000 0.935 174 T HN 2.085 nan 8.240 nan 0.000 0.488 175 G N 1.579 110.423 108.800 0.073 0.000 2.195 175 G HA2 -0.234 3.940 3.960 0.357 0.000 0.246 175 G HA3 -0.234 3.940 3.960 0.357 0.000 0.246 175 G C 0.127 175.088 174.900 0.101 0.000 0.984 175 G CA 0.052 45.197 45.100 0.074 0.000 0.633 175 G HN 0.589 nan 8.290 nan 0.000 0.525 176 K N 1.095 121.581 120.400 0.143 0.000 2.319 176 K HA 0.535 5.069 4.320 0.357 0.000 0.237 176 K C 0.411 177.179 176.600 0.279 0.000 1.113 176 K CA -0.429 55.984 56.287 0.209 0.000 1.072 176 K CB 1.782 34.437 32.500 0.260 0.000 1.734 176 K HN 0.194 nan 8.250 nan 0.000 0.429 177 V N 2.153 122.189 119.914 0.203 0.000 2.763 177 V HA 0.163 4.497 4.120 0.357 0.000 0.306 177 V C 0.308 176.560 176.094 0.264 0.000 1.059 177 V CA -0.160 62.266 62.300 0.211 0.000 1.138 177 V CB 0.608 32.516 31.823 0.141 0.000 0.940 177 V HN 0.766 nan 8.190 nan 0.000 0.489 178 A N 5.074 128.044 122.820 0.249 0.000 2.466 178 A HA 0.471 5.005 4.320 0.357 0.000 0.238 178 A C 0.712 178.338 177.584 0.070 0.000 1.074 178 A CA 0.415 52.615 52.037 0.272 0.000 0.774 178 A CB -0.089 19.010 19.000 0.165 0.000 1.015 178 A HN 1.361 nan 8.150 nan 0.000 0.498 179 T N -0.245 114.370 114.554 0.102 0.000 2.868 179 T HA 0.360 4.924 4.350 0.357 0.000 0.292 179 T C -1.874 172.798 174.700 -0.047 0.000 1.028 179 T CA -1.044 61.069 62.100 0.020 0.000 1.059 179 T CB 0.562 69.452 68.868 0.037 0.000 0.991 179 T HN 0.357 nan 8.240 nan 0.000 0.531 180 P HA -0.096 nan 4.420 nan 0.000 0.216 180 P C 1.247 178.510 177.300 -0.062 0.000 1.150 180 P CA 1.078 64.127 63.100 -0.086 0.000 0.843 180 P CB 0.070 31.740 31.700 -0.049 0.000 0.787 181 E N -0.583 119.603 120.200 -0.023 0.000 2.047 181 E HA -0.171 4.393 4.350 0.357 0.000 0.191 181 E C 2.188 178.799 176.600 0.019 0.000 0.987 181 E CA 1.139 57.536 56.400 -0.006 0.000 0.799 181 E CB -0.839 28.863 29.700 0.004 0.000 0.752 181 E HN 0.352 nan 8.360 nan 0.000 0.449 182 Q N 0.097 119.930 119.800 0.055 0.000 2.014 182 Q HA -0.203 4.351 4.340 0.357 0.000 0.207 182 Q C 2.268 178.347 176.000 0.132 0.000 0.993 182 Q CA 1.725 57.602 55.803 0.124 0.000 0.850 182 Q CB -0.352 28.519 28.738 0.222 0.000 0.916 182 Q HN 0.325 nan 8.270 nan 0.000 0.417 183 A N 0.792 123.661 122.820 0.082 0.000 1.877 183 A HA -0.295 4.240 4.320 0.357 0.000 0.216 183 A C 2.058 179.637 177.584 -0.009 0.000 1.186 183 A CA 1.844 53.940 52.037 0.099 0.000 0.620 183 A CB -0.708 18.176 19.000 -0.192 0.000 0.822 183 A HN 0.341 nan 8.150 nan 0.000 0.443 184 Q N 0.825 120.571 119.800 -0.089 0.000 2.135 184 Q HA -0.237 4.317 4.340 0.357 0.000 0.204 184 Q C 1.867 177.870 176.000 0.004 0.000 0.981 184 Q CA 2.520 58.278 55.803 -0.075 0.000 0.856 184 Q CB -0.502 28.193 28.738 -0.072 0.000 0.902 184 Q HN 0.852 nan 8.270 nan 0.000 0.425 185 E N -1.125 119.085 120.200 0.016 0.000 2.077 185 E HA -0.154 4.411 4.350 0.357 0.000 0.193 185 E C 1.859 178.462 176.600 0.006 0.000 0.989 185 E CA 1.610 58.021 56.400 0.017 0.000 0.800 185 E CB -0.477 29.236 29.700 0.022 0.000 0.746 185 E HN 0.225 nan 8.360 nan 0.000 0.452 186 V N 1.826 121.729 119.914 -0.018 0.000 2.295 186 V HA -0.258 4.077 4.120 0.357 0.000 0.246 186 V C 2.405 178.457 176.094 -0.070 0.000 1.049 186 V CA 2.210 64.418 62.300 -0.153 0.000 1.024 186 V CB -0.967 30.531 31.823 -0.542 0.000 0.648 186 V HN 0.417 nan 8.190 nan 0.000 0.447 187 H N -0.974 118.023 119.070 -0.122 0.000 2.387 187 H HA -0.166 4.604 4.556 0.358 0.000 0.299 187 H C 2.261 177.570 175.328 -0.032 0.000 1.090 187 H CA 1.738 57.755 56.048 -0.050 0.000 1.332 187 H CB 0.101 29.869 29.762 0.009 0.000 1.386 187 H HN 0.306 nan 8.280 nan 0.000 0.516 188 L N 1.066 122.346 121.223 0.095 0.000 2.056 188 L HA -0.131 4.424 4.340 0.357 0.000 0.207 188 L C 2.390 179.280 176.870 0.033 0.000 1.078 188 L CA 1.141 56.010 54.840 0.048 0.000 0.749 188 L CB -0.695 41.381 42.059 0.028 0.000 0.901 188 L HN 0.150 nan 8.230 nan 0.000 0.433 189 L N -1.000 120.234 121.223 0.018 0.000 2.042 189 L HA -0.213 4.342 4.340 0.357 0.000 0.210 189 L C 2.312 179.208 176.870 0.043 0.000 1.076 189 L CA 1.846 56.698 54.840 0.021 0.000 0.749 189 L CB -0.453 41.598 42.059 -0.014 0.000 0.893 189 L HN 0.298 nan 8.230 nan 0.000 0.432 190 L N -0.751 120.470 121.223 -0.003 0.000 2.017 190 L HA -0.216 4.338 4.340 0.357 0.000 0.208 190 L C 2.837 179.760 176.870 0.089 0.000 1.073 190 L CA 1.674 56.525 54.840 0.018 0.000 0.745 190 L CB -0.592 41.425 42.059 -0.070 0.000 0.894 190 L HN 0.276 nan 8.230 nan 0.000 0.432 191 R N 0.096 120.626 120.500 0.051 0.000 2.091 191 R HA -0.176 4.378 4.340 0.357 0.000 0.238 191 R C 2.452 178.774 176.300 0.037 0.000 1.136 191 R CA 1.302 57.427 56.100 0.041 0.000 0.959 191 R CB -0.013 30.305 30.300 0.030 0.000 0.856 191 R HN 0.158 nan 8.270 nan 0.000 0.437 192 K N -0.272 120.156 120.400 0.047 0.000 2.032 192 K HA -0.226 4.308 4.320 0.357 0.000 0.209 192 K C 1.771 178.393 176.600 0.037 0.000 1.048 192 K CA 1.737 58.041 56.287 0.028 0.000 0.927 192 K CB -0.521 32.001 32.500 0.036 0.000 0.712 192 K HN 0.335 nan 8.250 nan 0.000 0.441 193 W N 1.314 122.571 121.300 -0.072 0.000 2.338 193 W HA -0.244 4.631 4.660 0.359 0.000 0.304 193 W C 1.821 178.264 176.519 -0.126 0.000 1.212 193 W CA 1.337 58.634 57.345 -0.079 0.000 1.264 193 W CB -0.232 29.191 29.460 -0.061 0.000 1.142 193 W HN -0.203 nan 8.180 nan 0.000 0.512 194 V N -0.157 119.847 119.914 0.150 0.000 2.358 194 V HA -0.300 4.034 4.120 0.357 0.000 0.246 194 V C 2.445 178.355 176.094 -0.306 0.000 1.047 194 V CA 2.141 64.357 62.300 -0.140 0.000 1.035 194 V CB -1.160 30.581 31.823 -0.137 0.000 0.658 194 V HN 0.325 nan 8.190 nan 0.000 0.452 195 S N -0.597 114.990 115.700 -0.188 0.000 2.399 195 S HA -0.211 4.473 4.470 0.357 0.000 0.231 195 S C 1.902 176.365 174.600 -0.227 0.000 1.022 195 S CA 1.871 59.963 58.200 -0.180 0.000 0.983 195 S CB -0.146 62.990 63.200 -0.107 0.000 0.803 195 S HN 0.747 nan 8.310 nan 0.000 0.480 196 E N 0.367 120.398 120.200 -0.281 0.000 2.122 196 E HA 0.055 4.620 4.350 0.357 0.000 0.190 196 E C 1.839 178.191 176.600 -0.414 0.000 0.977 196 E CA 0.654 56.871 56.400 -0.304 0.000 0.820 196 E CB -0.071 29.465 29.700 -0.274 0.000 0.770 196 E HN 0.537 nan 8.360 nan 0.000 0.462 197 N N 0.199 118.497 118.700 -0.671 0.000 2.409 197 N HA 0.006 4.960 4.740 0.357 0.000 0.174 197 N C 1.458 176.649 175.510 -0.531 0.000 1.037 197 N CA 0.703 53.307 53.050 -0.743 0.000 0.898 197 N CB 0.654 38.247 38.487 -1.490 0.000 1.010 197 N HN 0.124 nan 8.380 nan 0.000 0.445 198 I N -0.770 119.490 120.570 -0.516 0.000 3.345 198 I HA 0.276 4.660 4.170 0.357 0.000 0.258 198 I C 1.081 177.016 176.117 -0.302 0.000 1.134 198 I CA 0.620 61.663 61.300 -0.428 0.000 1.457 198 I CB -0.410 37.171 38.000 -0.700 0.000 1.425 198 I HN -0.087 nan 8.210 nan 0.000 0.461 199 G N 0.413 109.039 108.800 -0.290 0.000 2.384 199 G HA2 0.237 4.411 3.960 0.357 0.000 0.300 199 G HA3 0.237 4.411 3.960 0.357 0.000 0.300 199 G C 0.362 175.164 174.900 -0.163 0.000 1.582 199 G CA 0.219 45.206 45.100 -0.190 0.000 0.875 199 G HN 0.118 nan 8.290 nan 0.000 0.628 200 T N -1.876 112.607 114.554 -0.118 0.000 2.867 200 T HA -0.082 4.483 4.350 0.357 0.000 0.268 200 T C 1.777 176.436 174.700 -0.069 0.000 1.057 200 T CA 2.289 64.335 62.100 -0.090 0.000 1.136 200 T CB -0.216 68.610 68.868 -0.070 0.000 0.874 200 T HN 0.629 nan 8.240 nan 0.000 0.466 201 D N 1.432 121.794 120.400 -0.062 0.000 2.149 201 D HA -0.069 4.786 4.640 0.357 0.000 0.201 201 D C 2.117 178.396 176.300 -0.035 0.000 0.972 201 D CA 0.655 54.632 54.000 -0.039 0.000 0.835 201 D CB -0.699 40.084 40.800 -0.029 0.000 0.966 201 D HN 0.431 nan 8.370 nan 0.000 0.476 202 V N 1.730 121.605 119.914 -0.064 0.000 2.307 202 V HA -0.172 4.163 4.120 0.357 0.000 0.245 202 V C 2.978 179.036 176.094 -0.061 0.000 1.045 202 V CA 1.850 64.112 62.300 -0.064 0.000 1.024 202 V CB -0.966 30.760 31.823 -0.162 0.000 0.651 202 V HN 0.367 nan 8.190 nan 0.000 0.449 203 A N 0.050 122.812 122.820 -0.097 0.000 1.940 203 A HA -0.131 4.403 4.320 0.357 0.000 0.219 203 A C 2.391 179.963 177.584 -0.020 0.000 1.176 203 A CA 2.071 54.068 52.037 -0.066 0.000 0.631 203 A CB -0.730 18.221 19.000 -0.082 0.000 0.814 203 A HN 0.583 nan 8.150 nan 0.000 0.446 204 A N -0.618 122.191 122.820 -0.018 0.000 1.969 204 A HA -0.111 4.424 4.320 0.357 0.000 0.218 204 A C 2.085 179.680 177.584 0.018 0.000 1.169 204 A CA 1.698 53.734 52.037 -0.001 0.000 0.635 204 A CB -0.268 18.728 19.000 -0.006 0.000 0.810 204 A HN 0.530 nan 8.150 nan 0.000 0.445 205 K N -1.347 119.069 120.400 0.027 0.000 2.323 205 K HA 0.173 4.707 4.320 0.357 0.000 0.197 205 K C -0.009 176.633 176.600 0.070 0.000 1.043 205 K CA -0.339 55.977 56.287 0.048 0.000 0.997 205 K CB -0.062 32.468 32.500 0.050 0.000 0.807 205 K HN 0.386 nan 8.250 nan 0.000 0.497 206 L N 2.443 123.712 121.223 0.077 0.000 2.513 206 L HA 0.019 4.573 4.340 0.357 0.000 0.272 206 L C -0.391 176.541 176.870 0.102 0.000 1.187 206 L CA 0.324 55.233 54.840 0.115 0.000 0.895 206 L CB 0.273 42.405 42.059 0.122 0.000 1.147 206 L HN -0.123 nan 8.230 nan 0.000 0.483 207 R N 5.581 126.149 120.500 0.114 0.000 2.265 207 R HA 0.524 5.078 4.340 0.357 0.000 0.314 207 R C -0.800 175.562 176.300 0.102 0.000 1.053 207 R CA 0.136 56.301 56.100 0.109 0.000 0.931 207 R CB 0.459 30.831 30.300 0.119 0.000 1.024 207 R HN 0.625 nan 8.270 nan 0.000 0.457 208 I N 5.323 125.950 120.570 0.094 0.000 2.411 208 I HA 0.269 4.653 4.170 0.357 0.000 0.284 208 I C -0.460 175.737 176.117 0.134 0.000 1.012 208 I CA -0.521 60.798 61.300 0.032 0.000 1.119 208 I CB 0.987 38.928 38.000 -0.098 0.000 1.261 208 I HN 0.290 nan 8.210 nan 0.000 0.448 209 L N 5.582 126.884 121.223 0.131 0.000 2.360 209 L HA 0.435 4.989 4.340 0.357 0.000 0.271 209 L C -0.660 176.435 176.870 0.376 0.000 1.057 209 L CA -0.883 54.083 54.840 0.211 0.000 0.803 209 L CB 1.118 43.253 42.059 0.126 0.000 1.207 209 L HN 0.450 nan 8.230 nan 0.000 0.445 210 Y N 0.461 120.960 120.300 0.331 0.000 2.361 210 Y HA 0.699 5.466 4.550 0.361 0.000 0.332 210 Y C 0.036 176.108 175.900 0.287 0.000 1.101 210 Y CA -0.588 57.737 58.100 0.375 0.000 1.137 210 Y CB 1.871 40.537 38.460 0.344 0.000 1.207 210 Y HN 0.524 nan 8.280 nan 0.000 0.463 211 G N 1.316 109.518 108.800 -0.996 0.000 2.659 211 G HA2 0.555 4.730 3.960 0.357 0.000 0.296 211 G HA3 0.555 4.730 3.960 0.357 0.000 0.296 211 G C -0.818 173.449 174.900 -1.056 0.000 1.369 211 G CA -0.684 43.972 45.100 -0.739 0.000 0.937 211 G HN 1.431 nan 8.290 nan 0.000 0.485 212 G N -0.399 108.099 108.800 -0.504 0.000 2.492 212 G HA2 0.412 4.587 3.960 0.357 0.000 0.283 212 G HA3 0.412 4.587 3.960 0.357 0.000 0.283 212 G C 0.277 175.160 174.900 -0.028 0.000 1.274 212 G CA 0.234 45.154 45.100 -0.300 0.000 1.215 212 G HN 1.855 nan 8.290 nan 0.000 0.598 213 S N -1.769 113.933 115.700 0.004 0.000 3.682 213 S HA -0.207 4.477 4.470 0.357 0.000 0.354 213 S C 0.885 175.538 174.600 0.088 0.000 1.034 213 S CA 0.729 58.963 58.200 0.056 0.000 1.084 213 S CB -1.272 61.973 63.200 0.076 0.000 0.903 213 S HN 1.722 nan 8.310 nan 0.000 0.470 214 V N 3.072 123.032 119.914 0.076 0.000 2.614 214 V HA 0.372 4.706 4.120 0.357 0.000 0.291 214 V C 0.801 176.876 176.094 -0.031 0.000 1.049 214 V CA 0.037 62.341 62.300 0.007 0.000 1.038 214 V CB 1.006 32.781 31.823 -0.081 0.000 0.980 214 V HN 0.768 nan 8.190 nan 0.000 0.481 215 N N 3.457 122.117 118.700 -0.066 0.000 3.038 215 N HA 0.591 5.545 4.740 0.357 0.000 0.307 215 N C 0.661 176.120 175.510 -0.085 0.000 1.441 215 N CA -0.318 52.707 53.050 -0.041 0.000 0.772 215 N CB 2.167 40.651 38.487 -0.004 0.000 1.651 215 N HN 0.429 nan 8.380 nan 0.000 0.593 216 A N -0.400 122.391 122.820 -0.050 0.000 2.066 216 A HA 0.127 4.661 4.320 0.357 0.000 0.218 216 A C 2.027 179.576 177.584 -0.059 0.000 1.157 216 A CA 1.539 53.537 52.037 -0.065 0.000 0.670 216 A CB -0.930 18.048 19.000 -0.036 0.000 0.804 216 A HN 0.749 nan 8.150 nan 0.000 0.453 217 A N 1.126 123.922 122.820 -0.040 0.000 1.935 217 A HA -0.062 4.472 4.320 0.357 0.000 0.214 217 A C 1.682 179.247 177.584 -0.031 0.000 1.178 217 A CA 1.484 53.505 52.037 -0.027 0.000 0.640 217 A CB -0.429 18.564 19.000 -0.013 0.000 0.825 217 A HN 0.696 nan 8.150 nan 0.000 0.447 218 N N -0.115 118.556 118.700 -0.048 0.000 2.325 218 N HA 0.249 5.204 4.740 0.357 0.000 0.182 218 N C 1.327 176.797 175.510 -0.066 0.000 1.088 218 N CA 1.033 54.059 53.050 -0.040 0.000 0.879 218 N CB -0.388 38.084 38.487 -0.025 0.000 0.983 218 N HN 0.246 nan 8.380 nan 0.000 0.471 219 A N 1.062 123.791 122.820 -0.153 0.000 1.883 219 A HA 0.018 4.553 4.320 0.357 0.000 0.217 219 A C 2.421 180.051 177.584 0.076 0.000 1.186 219 A CA 2.112 53.994 52.037 -0.258 0.000 0.624 219 A CB -1.283 17.460 19.000 -0.428 0.000 0.822 219 A HN 0.449 nan 8.150 nan 0.000 0.444 220 A N -1.187 121.670 122.820 0.062 0.000 1.972 220 A HA -0.059 4.475 4.320 0.357 0.000 0.219 220 A C 2.264 179.935 177.584 0.145 0.000 1.169 220 A CA 2.242 54.355 52.037 0.127 0.000 0.635 220 A CB -1.116 17.919 19.000 0.059 0.000 0.810 220 A HN 0.471 nan 8.150 nan 0.000 0.446 221 T N 0.226 114.834 114.554 0.089 0.000 2.857 221 T HA -0.003 4.562 4.350 0.357 0.000 0.266 221 T C 1.791 176.537 174.700 0.075 0.000 1.048 221 T CA 1.261 63.399 62.100 0.063 0.000 1.139 221 T CB -0.298 68.585 68.868 0.026 0.000 0.874 221 T HN 0.347 nan 8.240 nan 0.000 0.455 222 L N -0.400 120.897 121.223 0.124 0.000 2.056 222 L HA -0.047 4.507 4.340 0.357 0.000 0.207 222 L C 2.351 179.330 176.870 0.182 0.000 1.078 222 L CA 1.334 56.257 54.840 0.139 0.000 0.749 222 L CB -0.508 41.708 42.059 0.261 0.000 0.901 222 L HN 0.216 nan 8.230 nan 0.000 0.433 223 Y N 0.442 120.878 120.300 0.226 0.000 2.421 223 Y HA -0.168 4.596 4.550 0.357 0.000 0.292 223 Y C 2.324 178.245 175.900 0.034 0.000 1.136 223 Y CA 0.679 58.844 58.100 0.109 0.000 1.255 223 Y CB -0.147 38.415 38.460 0.170 0.000 0.991 223 Y HN 0.128 nan 8.280 nan 0.000 0.552 224 A N -0.228 122.606 122.820 0.023 0.000 2.121 224 A HA -0.032 4.502 4.320 0.357 0.000 0.218 224 A C 1.229 178.738 177.584 -0.125 0.000 1.154 224 A CA 0.435 52.440 52.037 -0.052 0.000 0.679 224 A CB -0.310 18.695 19.000 0.008 0.000 0.795 224 A HN 0.039 nan 8.150 nan 0.000 0.458 225 K N -0.041 120.274 120.400 -0.142 0.000 2.202 225 K HA 0.214 4.748 4.320 0.357 0.000 0.264 225 K C -1.897 174.592 176.600 -0.183 0.000 1.010 225 K CA -2.128 54.076 56.287 -0.138 0.000 0.940 225 K CB 0.427 32.846 32.500 -0.134 0.000 0.983 225 K HN 0.015 nan 8.250 nan 0.000 0.475 226 P HA -0.056 nan 4.420 nan 0.000 0.222 226 P C 0.020 177.260 177.300 -0.100 0.000 1.153 226 P CA 1.194 64.225 63.100 -0.116 0.000 0.798 226 P CB 0.395 32.054 31.700 -0.068 0.000 0.796 227 D N -0.701 119.658 120.400 -0.069 0.000 2.402 227 D HA 0.191 5.045 4.640 0.357 0.000 0.216 227 D C 0.447 176.796 176.300 0.082 0.000 1.128 227 D CA 0.038 54.047 54.000 0.016 0.000 0.833 227 D CB 0.707 41.553 40.800 0.076 0.000 0.971 227 D HN 0.244 nan 8.370 nan 0.000 0.503 228 I N 1.168 121.686 120.570 -0.087 0.000 2.312 228 I HA 0.141 4.525 4.170 0.357 0.000 0.290 228 I C 0.455 176.514 176.117 -0.097 0.000 1.008 228 I CA -0.243 61.006 61.300 -0.085 0.000 1.226 228 I CB 1.071 38.916 38.000 -0.259 0.000 1.371 228 I HN -0.254 nan 8.210 nan 0.000 0.468 229 N N 4.351 123.088 118.700 0.063 0.000 2.214 229 N HA 0.378 5.333 4.740 0.357 0.000 0.214 229 N C 0.342 175.923 175.510 0.118 0.000 1.132 229 N CA -0.240 52.875 53.050 0.108 0.000 0.856 229 N CB 0.984 39.537 38.487 0.110 0.000 1.020 229 N HN 0.856 nan 8.380 nan 0.000 0.509 230 G N 0.126 108.847 108.800 -0.132 0.000 2.302 230 G HA2 0.088 4.263 3.960 0.357 0.000 0.276 230 G HA3 0.088 4.263 3.960 0.357 0.000 0.276 230 G C -1.852 172.604 174.900 -0.741 0.000 1.316 230 G CA -1.053 43.730 45.100 -0.528 0.000 0.988 230 G HN 0.057 nan 8.290 nan 0.000 0.479 231 F N -0.916 119.136 119.950 0.170 0.000 2.613 231 F HA 0.724 5.464 4.527 0.355 0.000 0.310 231 F C -0.377 175.490 175.800 0.111 0.000 1.085 231 F CA -0.933 57.163 58.000 0.161 0.000 0.945 231 F CB 2.315 41.410 39.000 0.159 0.000 1.298 231 F HN 0.485 nan 8.300 nan 0.000 0.455 232 L N 3.373 124.752 121.223 0.259 0.000 2.298 232 L HA 0.751 5.306 4.340 0.357 0.000 0.284 232 L C -1.204 175.748 176.870 0.136 0.000 1.013 232 L CA -0.667 54.266 54.840 0.154 0.000 0.824 232 L CB 1.246 43.352 42.059 0.079 0.000 1.221 232 L HN 0.392 nan 8.230 nan 0.000 0.418 233 V N 5.848 125.856 119.914 0.156 0.000 2.409 233 V HA 0.670 5.004 4.120 0.357 0.000 0.291 233 V C 0.689 176.838 176.094 0.092 0.000 1.020 233 V CA 0.036 62.424 62.300 0.146 0.000 0.848 233 V CB 0.883 32.868 31.823 0.270 0.000 0.990 233 V HN 0.865 nan 8.190 nan 0.000 0.430 234 G N 3.189 112.036 108.800 0.078 0.000 2.549 234 G HA2 0.262 4.437 3.960 0.357 0.000 0.219 234 G HA3 0.262 4.437 3.960 0.357 0.000 0.219 234 G C 1.433 176.381 174.900 0.081 0.000 1.677 234 G CA 0.683 45.826 45.100 0.072 0.000 0.929 234 G HN 0.884 nan 8.290 nan 0.000 0.549 235 G N 1.020 109.857 108.800 0.062 0.000 2.513 235 G HA2 -0.023 4.151 3.960 0.357 0.000 0.219 235 G HA3 -0.023 4.151 3.960 0.357 0.000 0.219 235 G C 1.917 176.853 174.900 0.061 0.000 1.160 235 G CA 1.900 47.030 45.100 0.049 0.000 0.767 235 G HN 0.848 nan 8.290 nan 0.000 0.571 236 A N 0.622 123.495 122.820 0.088 0.000 2.206 236 A HA 0.216 4.751 4.320 0.357 0.000 0.211 236 A C 2.474 180.174 177.584 0.194 0.000 1.158 236 A CA 1.825 53.935 52.037 0.121 0.000 0.761 236 A CB -0.333 18.738 19.000 0.118 0.000 0.801 236 A HN 0.741 nan 8.150 nan 0.000 0.473 237 S N -0.897 114.897 115.700 0.157 0.000 2.593 237 S HA 0.191 4.875 4.470 0.357 0.000 0.217 237 S C 1.208 175.917 174.600 0.183 0.000 0.966 237 S CA 0.180 58.425 58.200 0.075 0.000 0.914 237 S CB -0.374 62.737 63.200 -0.147 0.000 0.776 237 S HN 0.428 nan 8.310 nan 0.000 0.523 238 L N 0.288 121.542 121.223 0.052 0.000 2.611 238 L HA 0.365 4.919 4.340 0.357 0.000 0.229 238 L C 0.414 177.226 176.870 -0.096 0.000 1.137 238 L CA 0.173 54.913 54.840 -0.167 0.000 0.901 238 L CB -0.033 41.902 42.059 -0.206 0.000 1.098 238 L HN 0.191 nan 8.230 nan 0.000 0.456 239 K N -0.720 119.716 120.400 0.061 0.000 2.400 239 K HA 0.368 4.903 4.320 0.357 0.000 0.246 239 K C -1.987 174.727 176.600 0.190 0.000 0.995 239 K CA -1.803 54.525 56.287 0.067 0.000 0.840 239 K CB 1.572 34.113 32.500 0.067 0.000 1.293 239 K HN -0.414 nan 8.250 nan 0.000 0.445 240 P HA -0.051 nan 4.420 nan 0.000 0.230 240 P C 0.017 177.424 177.300 0.178 0.000 1.158 240 P CA 0.902 64.106 63.100 0.173 0.000 0.769 240 P CB 0.316 32.055 31.700 0.065 0.000 0.807 241 E N -1.834 118.451 120.200 0.141 0.000 2.478 241 E HA -0.080 4.485 4.350 0.357 0.000 0.198 241 E C 1.230 177.902 176.600 0.121 0.000 1.046 241 E CA 0.237 56.690 56.400 0.089 0.000 0.870 241 E CB -1.111 28.626 29.700 0.060 0.000 0.818 241 E HN 0.223 nan 8.360 nan 0.000 0.527 242 F N 1.355 121.360 119.950 0.093 0.000 2.250 242 F HA -0.172 4.573 4.527 0.363 0.000 0.301 242 F C 1.696 177.469 175.800 -0.044 0.000 1.077 242 F CA 1.278 59.309 58.000 0.052 0.000 1.348 242 F CB 0.121 39.206 39.000 0.143 0.000 1.040 242 F HN -0.085 nan 8.300 nan 0.000 0.509 243 R N 0.040 120.479 120.500 -0.101 0.000 2.083 243 R HA -0.182 4.372 4.340 0.357 0.000 0.237 243 R C 1.851 177.952 176.300 -0.332 0.000 1.137 243 R CA 1.777 57.626 56.100 -0.418 0.000 0.951 243 R CB -0.607 29.322 30.300 -0.618 0.000 0.851 243 R HN 0.305 nan 8.270 nan 0.000 0.434 244 D N 0.251 120.530 120.400 -0.202 0.000 2.317 244 D HA -0.026 4.829 4.640 0.357 0.000 0.211 244 D C 1.844 178.057 176.300 -0.144 0.000 0.966 244 D CA 0.708 54.631 54.000 -0.129 0.000 0.876 244 D CB 0.150 40.902 40.800 -0.080 0.000 0.927 244 D HN 0.241 nan 8.370 nan 0.000 0.519 245 I N 0.800 121.239 120.570 -0.219 0.000 2.202 245 I HA -0.238 4.146 4.170 0.357 0.000 0.242 245 I C 2.392 178.360 176.117 -0.248 0.000 1.091 245 I CA 0.750 61.897 61.300 -0.255 0.000 1.368 245 I CB -0.099 37.731 38.000 -0.284 0.000 1.058 245 I HN -0.073 nan 8.210 nan 0.000 0.410 246 I N 0.747 121.074 120.570 -0.405 0.000 2.208 246 I HA -0.329 4.055 4.170 0.357 0.000 0.245 246 I C 1.776 177.880 176.117 -0.020 0.000 1.097 246 I CA 1.488 62.636 61.300 -0.253 0.000 1.363 246 I CB -0.422 37.418 38.000 -0.267 0.000 1.051 246 I HN 0.231 nan 8.210 nan 0.000 0.413 247 D N 0.645 121.047 120.400 0.004 0.000 2.347 247 D HA 0.003 4.857 4.640 0.357 0.000 0.215 247 D C 1.990 178.223 176.300 -0.112 0.000 0.976 247 D CA 0.847 54.853 54.000 0.010 0.000 0.884 247 D CB 0.056 40.889 40.800 0.055 0.000 0.915 247 D HN 0.324 nan 8.370 nan 0.000 0.526 248 A N 0.304 123.069 122.820 -0.091 0.000 2.235 248 A HA -0.028 4.506 4.320 0.357 0.000 0.208 248 A C 1.910 179.379 177.584 -0.192 0.000 1.172 248 A CA 1.120 53.115 52.037 -0.071 0.000 0.786 248 A CB -0.473 18.529 19.000 0.003 0.000 0.804 248 A HN 0.245 nan 8.150 nan 0.000 0.479 249 T N -3.081 111.258 114.554 -0.359 0.000 3.188 249 T HA 0.264 4.828 4.350 0.357 0.000 0.250 249 T C 0.841 175.186 174.700 -0.592 0.000 1.077 249 T CA -0.414 61.144 62.100 -0.904 0.000 0.967 249 T CB -0.103 68.373 68.868 -0.655 0.000 1.006 249 T HN 0.377 nan 8.240 nan 0.000 0.552 250 R N 0.000 120.169 120.500 -0.551 0.000 2.786 250 R HA 0.000 4.554 4.340 0.357 0.000 0.208 250 R CA 0.000 55.774 56.100 -0.544 0.000 0.921 250 R CB 0.000 29.975 30.300 -0.542 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535