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 1amk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAKPQPIAAA NWKCNGTTAS IEKLVQVFNE HTISHDVQCV VAPTFVHIPL DATA SEQUENCE VQAKLRNPKY VISAENAIAK 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 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 2 A N 1.221 124.049 122.820 0.013 0.000 3.737 2 A HA -0.218 4.302 4.320 0.334 0.000 0.260 2 A C 0.501 178.101 177.584 0.027 0.000 1.021 2 A CA 1.654 53.703 52.037 0.020 0.000 1.356 2 A CB -2.121 16.886 19.000 0.013 0.000 1.043 2 A HN 0.494 nan 8.150 nan 0.000 0.877 3 K N -0.321 120.092 120.400 0.022 0.000 2.471 3 K HA -0.029 4.491 4.320 0.334 0.000 0.260 3 K C -1.832 174.801 176.600 0.055 0.000 1.006 3 K CA 0.991 57.296 56.287 0.030 0.000 0.972 3 K CB -0.317 32.198 32.500 0.025 0.000 0.841 3 K HN 0.577 nan 8.250 nan 0.000 0.499 4 P HA 0.056 nan 4.420 nan 0.000 0.287 4 P C -1.222 176.140 177.300 0.104 0.000 1.296 4 P CA -0.575 62.572 63.100 0.077 0.000 0.811 4 P CB 0.468 32.215 31.700 0.077 0.000 1.211 5 Q N 0.829 120.685 119.800 0.094 0.000 2.263 5 Q HA 0.075 4.615 4.340 0.334 0.000 0.289 5 Q C -2.097 173.970 176.000 0.113 0.000 1.061 5 Q CA -1.036 54.822 55.803 0.092 0.000 0.927 5 Q CB -0.193 28.587 28.738 0.069 0.000 1.154 5 Q HN 0.192 nan 8.270 nan 0.000 0.378 6 P HA 0.196 nan 4.420 nan 0.000 0.274 6 P C -0.868 176.471 177.300 0.066 0.000 1.237 6 P CA 0.083 63.263 63.100 0.133 0.000 0.793 6 P CB 0.639 32.394 31.700 0.091 0.000 0.977 7 I N 0.848 121.467 120.570 0.083 0.000 2.466 7 I HA 0.557 4.927 4.170 0.334 0.000 0.289 7 I C -0.488 175.670 176.117 0.067 0.000 1.026 7 I CA -0.733 60.597 61.300 0.050 0.000 1.078 7 I CB 1.944 40.004 38.000 0.101 0.000 1.249 7 I HN 0.260 nan 8.210 nan 0.000 0.429 8 A N 5.443 128.253 122.820 -0.017 0.000 2.310 8 A HA 0.879 5.399 4.320 0.334 0.000 0.304 8 A C -0.605 177.029 177.584 0.083 0.000 1.231 8 A CA -0.470 51.598 52.037 0.052 0.000 0.799 8 A CB 1.028 19.940 19.000 -0.147 0.000 1.162 8 A HN 0.733 nan 8.150 nan 0.000 0.486 9 A N 2.090 125.025 122.820 0.191 0.000 2.318 9 A HA 0.760 5.281 4.320 0.334 0.000 0.317 9 A C 0.211 177.871 177.584 0.127 0.000 1.159 9 A CA 0.018 52.120 52.037 0.108 0.000 0.799 9 A CB 0.867 19.888 19.000 0.035 0.000 1.194 9 A HN 2.006 nan 8.150 nan 0.000 0.479 10 A N 2.956 125.729 122.820 -0.078 0.000 2.269 10 A HA 0.539 5.059 4.320 0.334 0.000 0.302 10 A C -0.031 177.377 177.584 -0.293 0.000 1.266 10 A CA -0.480 51.352 52.037 -0.342 0.000 0.894 10 A CB -0.240 18.388 19.000 -0.621 0.000 1.147 10 A HN 0.758 nan 8.150 nan 0.000 0.537 11 N N 3.018 121.650 118.700 -0.114 0.000 2.558 11 N HA 0.200 5.141 4.740 0.334 0.000 0.242 11 N C -0.155 175.400 175.510 0.076 0.000 0.979 11 N CA -0.738 52.258 53.050 -0.091 0.000 0.931 11 N CB 0.289 38.747 38.487 -0.048 0.000 1.122 11 N HN 0.626 nan 8.380 nan 0.000 0.508 12 W N 3.666 124.906 121.300 -0.101 0.000 3.077 12 W HA 0.171 5.028 4.660 0.327 0.000 0.245 12 W C 1.059 177.531 176.519 -0.079 0.000 1.316 12 W CA -0.423 56.871 57.345 -0.084 0.000 1.537 12 W CB -0.752 28.668 29.460 -0.066 0.000 1.131 12 W HN 0.546 nan 8.180 nan 0.000 0.695 13 K N -0.866 119.581 120.400 0.079 0.000 1.931 13 K HA -0.361 4.159 4.320 0.334 0.000 0.126 13 K C 0.373 176.984 176.600 0.018 0.000 1.372 13 K CA 1.565 57.848 56.287 -0.008 0.000 0.483 13 K CB -1.680 30.818 32.500 -0.003 0.000 0.562 13 K HN 0.063 nan 8.250 nan 0.000 0.923 14 C N 3.540 122.853 119.300 0.022 0.000 2.572 14 C HA 0.346 5.007 4.460 0.334 0.000 0.428 14 C C -0.660 174.360 174.990 0.049 0.000 1.269 14 C CA -0.416 58.617 59.018 0.025 0.000 1.640 14 C CB -2.052 25.695 27.740 0.012 0.000 1.977 14 C HN 0.339 nan 8.230 nan 0.000 0.571 15 N N 0.665 119.417 118.700 0.087 0.000 2.525 15 N HA 0.737 5.677 4.740 0.334 0.000 0.270 15 N C -0.589 174.972 175.510 0.085 0.000 1.321 15 N CA 0.261 53.343 53.050 0.052 0.000 0.797 15 N CB 2.175 40.657 38.487 -0.008 0.000 1.529 15 N HN 0.691 nan 8.380 nan 0.000 0.491 16 G N 0.028 108.828 108.800 0.000 0.000 2.627 16 G HA2 0.124 4.285 3.960 0.334 0.000 0.680 16 G HA3 0.124 4.285 3.960 0.334 0.000 0.680 16 G C -0.922 173.956 174.900 -0.037 0.000 1.341 16 G CA -0.619 44.411 45.100 -0.116 0.000 0.835 16 G HN 0.697 nan 8.290 nan 0.000 0.643 17 T N -1.512 112.945 114.554 -0.162 0.000 2.907 17 T HA 0.709 5.259 4.350 0.334 0.000 0.292 17 T C 1.663 176.255 174.700 -0.180 0.000 1.043 17 T CA 0.689 62.742 62.100 -0.079 0.000 1.003 17 T CB 1.698 70.528 68.868 -0.063 0.000 1.084 17 T HN 2.007 nan 8.240 nan 0.000 0.483 18 T N -0.362 114.138 114.554 -0.090 0.000 2.849 18 T HA -0.108 4.443 4.350 0.334 0.000 0.270 18 T C 2.133 176.762 174.700 -0.118 0.000 1.066 18 T CA 1.280 63.317 62.100 -0.106 0.000 1.130 18 T CB -0.791 68.071 68.868 -0.009 0.000 0.864 18 T HN 0.857 nan 8.240 nan 0.000 0.481 19 A N 1.912 124.671 122.820 -0.103 0.000 1.898 19 A HA 0.081 4.601 4.320 0.334 0.000 0.214 19 A C 2.760 180.255 177.584 -0.148 0.000 1.183 19 A CA 1.805 53.779 52.037 -0.105 0.000 0.622 19 A CB -0.947 18.006 19.000 -0.080 0.000 0.824 19 A HN 0.769 nan 8.150 nan 0.000 0.444 20 S N -0.284 115.307 115.700 -0.182 0.000 2.428 20 S HA 0.004 4.675 4.470 0.334 0.000 0.230 20 S C 1.838 176.246 174.600 -0.320 0.000 1.014 20 S CA 1.072 59.131 58.200 -0.235 0.000 0.957 20 S CB -0.571 62.485 63.200 -0.241 0.000 0.784 20 S HN 0.444 nan 8.310 nan 0.000 0.499 21 I N 1.933 122.308 120.570 -0.325 0.000 2.252 21 I HA -0.131 4.240 4.170 0.334 0.000 0.245 21 I C 2.687 178.668 176.117 -0.225 0.000 1.102 21 I CA 1.422 62.519 61.300 -0.338 0.000 1.385 21 I CB -0.265 37.562 38.000 -0.289 0.000 1.064 21 I HN 0.396 nan 8.210 nan 0.000 0.414 22 E N 0.523 120.621 120.200 -0.169 0.000 2.150 22 E HA -0.235 4.316 4.350 0.334 0.000 0.193 22 E C 2.010 178.517 176.600 -0.154 0.000 0.985 22 E CA 0.949 57.275 56.400 -0.124 0.000 0.814 22 E CB 0.054 29.700 29.700 -0.090 0.000 0.752 22 E HN 0.295 nan 8.360 nan 0.000 0.466 23 K N 0.668 120.957 120.400 -0.186 0.000 2.057 23 K HA -0.099 4.421 4.320 0.334 0.000 0.206 23 K C 1.899 178.348 176.600 -0.253 0.000 1.050 23 K CA 0.512 56.687 56.287 -0.186 0.000 0.935 23 K CB -0.279 32.124 32.500 -0.162 0.000 0.715 23 K HN -0.010 nan 8.250 nan 0.000 0.439 24 L N 0.125 121.124 121.223 -0.374 0.000 2.093 24 L HA -0.091 4.449 4.340 0.334 0.000 0.208 24 L C 1.833 178.249 176.870 -0.757 0.000 1.085 24 L CA 1.254 55.728 54.840 -0.610 0.000 0.755 24 L CB -0.220 41.378 42.059 -0.768 0.000 0.904 24 L HN -0.056 nan 8.230 nan 0.000 0.435 25 V N -0.723 118.935 119.914 -0.427 0.000 2.358 25 V HA -0.308 4.013 4.120 0.334 0.000 0.246 25 V C 2.484 178.479 176.094 -0.164 0.000 1.047 25 V CA 1.718 63.858 62.300 -0.266 0.000 1.035 25 V CB -0.523 31.248 31.823 -0.086 0.000 0.658 25 V HN 0.536 nan 8.190 nan 0.000 0.452 26 Q N -0.620 119.096 119.800 -0.141 0.000 2.135 26 Q HA -0.172 4.368 4.340 0.334 0.000 0.204 26 Q C 2.340 178.321 176.000 -0.030 0.000 0.981 26 Q CA 1.744 57.507 55.803 -0.067 0.000 0.856 26 Q CB -0.297 28.397 28.738 -0.074 0.000 0.902 26 Q HN 0.564 nan 8.270 nan 0.000 0.425 27 V N 0.379 120.240 119.914 -0.088 0.000 2.358 27 V HA -0.215 4.105 4.120 0.334 0.000 0.246 27 V C 1.969 178.197 176.094 0.224 0.000 1.047 27 V CA 1.506 63.815 62.300 0.016 0.000 1.035 27 V CB -0.589 31.216 31.823 -0.030 0.000 0.658 27 V HN 0.233 nan 8.190 nan 0.000 0.452 28 F N 0.864 120.861 119.950 0.078 0.000 2.171 28 F HA -0.082 4.644 4.527 0.331 0.000 0.300 28 F C 2.349 178.194 175.800 0.074 0.000 1.090 28 F CA 0.890 58.958 58.000 0.113 0.000 1.293 28 F CB -1.400 37.569 39.000 -0.051 0.000 1.013 28 F HN 0.230 nan 8.300 nan 0.000 0.486 29 N N 0.457 119.275 118.700 0.195 0.000 2.223 29 N HA -0.150 4.790 4.740 0.334 0.000 0.185 29 N C 1.391 176.986 175.510 0.141 0.000 1.016 29 N CA 0.982 54.104 53.050 0.120 0.000 0.863 29 N CB -0.377 38.143 38.487 0.055 0.000 0.983 29 N HN 0.427 nan 8.380 nan 0.000 0.429 30 E N -0.645 119.646 120.200 0.151 0.000 2.502 30 E HA -0.039 4.511 4.350 0.334 0.000 0.194 30 E C -0.010 176.708 176.600 0.196 0.000 1.062 30 E CA -0.032 56.449 56.400 0.135 0.000 0.867 30 E CB -0.056 29.697 29.700 0.088 0.000 0.888 30 E HN 0.486 nan 8.360 nan 0.000 0.510 31 H N 0.838 119.981 119.070 0.120 0.000 2.705 31 H HA 0.152 4.907 4.556 0.333 0.000 0.291 31 H C -0.631 174.754 175.328 0.095 0.000 1.085 31 H CA -0.478 55.637 56.048 0.112 0.000 1.357 31 H CB 0.663 30.517 29.762 0.153 0.000 1.419 31 H HN -0.162 nan 8.280 nan 0.000 0.462 32 T N 7.249 121.943 114.554 0.233 0.000 2.738 32 T HA 0.161 4.711 4.350 0.334 0.000 0.293 32 T C 0.529 175.219 174.700 -0.017 0.000 0.913 32 T CA -0.181 61.971 62.100 0.086 0.000 1.103 32 T CB -0.212 68.710 68.868 0.090 0.000 0.880 32 T HN 0.479 nan 8.240 nan 0.000 0.526 33 I N 3.459 123.953 120.570 -0.126 0.000 2.342 33 I HA 0.147 4.517 4.170 0.334 0.000 0.291 33 I C 1.394 177.467 176.117 -0.073 0.000 1.010 33 I CA -0.196 60.982 61.300 -0.203 0.000 1.308 33 I CB 1.586 39.395 38.000 -0.318 0.000 1.400 33 I HN 0.689 nan 8.210 nan 0.000 0.488 34 S N 4.311 120.030 115.700 0.032 0.000 2.503 34 S HA 0.072 4.743 4.470 0.334 0.000 0.215 34 S C 0.622 175.275 174.600 0.087 0.000 1.003 34 S CA -0.204 58.031 58.200 0.059 0.000 0.910 34 S CB -0.148 63.090 63.200 0.063 0.000 0.790 34 S HN 0.709 nan 8.310 nan 0.000 0.514 35 H N 0.729 119.759 119.070 -0.067 0.000 2.585 35 H HA 0.574 5.331 4.556 0.334 0.000 0.338 35 H C -1.265 174.028 175.328 -0.058 0.000 1.295 35 H CA -0.902 55.115 56.048 -0.052 0.000 1.356 35 H CB -0.167 29.564 29.762 -0.051 0.000 1.736 35 H HN 0.037 nan 8.280 nan 0.000 0.629 36 D N 0.534 120.884 120.400 -0.084 0.000 2.344 36 D HA 0.320 5.160 4.640 0.334 0.000 0.253 36 D C -0.831 175.345 176.300 -0.207 0.000 1.255 36 D CA 0.076 54.000 54.000 -0.127 0.000 0.894 36 D CB -0.230 40.560 40.800 -0.017 0.000 1.067 36 D HN 0.416 nan 8.370 nan 0.000 0.492 37 V N 3.383 123.108 119.914 -0.314 0.000 3.147 37 V HA 0.445 4.766 4.120 0.334 0.000 0.299 37 V C -1.853 174.095 176.094 -0.243 0.000 1.302 37 V CA -0.784 61.354 62.300 -0.271 0.000 1.015 37 V CB 2.318 33.882 31.823 -0.432 0.000 1.086 37 V HN 0.499 nan 8.190 nan 0.000 0.437 38 Q N 3.986 123.680 119.800 -0.175 0.000 2.333 38 Q HA 0.601 5.142 4.340 0.334 0.000 0.265 38 Q C -1.089 174.721 176.000 -0.318 0.000 0.989 38 Q CA -0.169 55.510 55.803 -0.206 0.000 0.842 38 Q CB 1.379 30.069 28.738 -0.080 0.000 1.262 38 Q HN 0.921 nan 8.270 nan 0.000 0.451 39 C N 3.138 122.139 119.300 -0.498 0.000 2.405 39 C HA 0.825 5.486 4.460 0.334 0.000 0.365 39 C C -0.385 174.282 174.990 -0.537 0.000 1.233 39 C CA -0.651 57.976 59.018 -0.652 0.000 2.230 39 C CB 0.593 27.450 27.740 -1.472 0.000 2.443 39 C HN 0.696 nan 8.230 nan 0.000 0.556 40 V N 2.908 122.612 119.914 -0.351 0.000 2.760 40 V HA 0.545 4.866 4.120 0.334 0.000 0.309 40 V C -0.556 175.430 176.094 -0.181 0.000 1.077 40 V CA -0.509 61.569 62.300 -0.370 0.000 0.910 40 V CB 1.862 33.403 31.823 -0.470 0.000 1.008 40 V HN 0.657 nan 8.190 nan 0.000 0.424 41 V N 4.551 124.345 119.914 -0.199 0.000 2.326 41 V HA 0.805 5.126 4.120 0.334 0.000 0.281 41 V C 0.373 176.182 176.094 -0.476 0.000 1.015 41 V CA -0.189 61.892 62.300 -0.366 0.000 0.823 41 V CB 1.310 32.929 31.823 -0.341 0.000 1.009 41 V HN 1.097 nan 8.190 nan 0.000 0.436 42 A N 10.099 132.604 122.820 -0.525 0.000 2.621 42 A HA 0.786 5.306 4.320 0.334 0.000 0.329 42 A C -2.562 174.743 177.584 -0.464 0.000 1.458 42 A CA -1.373 50.428 52.037 -0.393 0.000 1.052 42 A CB 0.144 18.998 19.000 -0.243 0.000 1.142 42 A HN 0.683 nan 8.150 nan 0.000 0.523 43 P HA 0.357 nan 4.420 nan 0.000 0.284 43 P C 0.390 177.636 177.300 -0.090 0.000 1.287 43 P CA -0.210 62.795 63.100 -0.159 0.000 0.824 43 P CB 0.859 32.515 31.700 -0.073 0.000 1.180 44 T N -2.185 112.384 114.554 0.026 0.000 2.813 44 T HA 0.126 4.677 4.350 0.334 0.000 0.297 44 T C 1.130 175.785 174.700 -0.075 0.000 1.036 44 T CA 0.009 62.022 62.100 -0.145 0.000 1.044 44 T CB -0.357 68.452 68.868 -0.098 0.000 0.993 44 T HN 0.086 nan 8.240 nan 0.000 0.535 45 F N 1.114 121.045 119.950 -0.032 0.000 2.095 45 F HA -0.081 4.390 4.527 -0.094 0.000 0.298 45 F C 2.795 178.570 175.800 -0.042 0.000 1.104 45 F CA 1.565 59.548 58.000 -0.029 0.000 1.232 45 F CB -1.562 37.416 39.000 -0.037 0.000 0.987 45 F HN 0.551 nan 8.300 nan 0.000 0.475 46 V N -2.228 117.725 119.914 0.066 0.000 2.490 46 V HA -0.261 4.059 4.120 0.334 0.000 0.250 46 V C 1.746 177.846 176.094 0.010 0.000 1.061 46 V CA 2.168 64.448 62.300 -0.034 0.000 1.064 46 V CB -1.372 30.360 31.823 -0.151 0.000 0.670 46 V HN 0.464 nan 8.190 nan 0.000 0.461 47 H N -0.447 118.678 119.070 0.091 0.000 2.548 47 H HA 0.300 5.066 4.556 0.349 0.000 0.268 47 H C 2.188 177.558 175.328 0.071 0.000 0.975 47 H CA 0.631 56.729 56.048 0.084 0.000 1.195 47 H CB 0.106 29.937 29.762 0.115 0.000 1.397 47 H HN 0.378 nan 8.280 nan 0.000 0.572 48 I N 1.283 121.956 120.570 0.172 0.000 2.194 48 I HA -0.197 4.174 4.170 0.334 0.000 0.246 48 I C -0.709 175.463 176.117 0.092 0.000 1.093 48 I CA 1.051 62.418 61.300 0.112 0.000 1.355 48 I CB -0.992 37.082 38.000 0.124 0.000 1.046 48 I HN 0.258 nan 8.210 nan 0.000 0.413 49 P HA -0.141 nan 4.420 nan 0.000 0.216 49 P C 1.854 179.194 177.300 0.066 0.000 1.153 49 P CA 0.937 64.080 63.100 0.072 0.000 0.844 49 P CB -0.016 31.722 31.700 0.064 0.000 0.787 50 L N -0.442 120.832 121.223 0.086 0.000 2.127 50 L HA -0.116 4.424 4.340 0.334 0.000 0.211 50 L C 2.041 178.942 176.870 0.051 0.000 1.089 50 L CA 1.798 56.680 54.840 0.069 0.000 0.757 50 L CB -1.030 41.081 42.059 0.088 0.000 0.899 50 L HN -0.195 nan 8.230 nan 0.000 0.434 51 V N -1.070 118.880 119.914 0.059 0.000 2.719 51 V HA -0.185 4.135 4.120 0.334 0.000 0.252 51 V C 2.391 178.491 176.094 0.010 0.000 1.065 51 V CA 1.354 63.673 62.300 0.031 0.000 1.086 51 V CB -0.337 31.489 31.823 0.005 0.000 0.700 51 V HN 0.522 nan 8.190 nan 0.000 0.467 52 Q N -0.218 119.595 119.800 0.022 0.000 2.172 52 Q HA -0.033 4.507 4.340 0.334 0.000 0.200 52 Q C 2.294 178.306 176.000 0.020 0.000 0.964 52 Q CA 1.484 57.300 55.803 0.021 0.000 0.855 52 Q CB -0.190 28.568 28.738 0.033 0.000 0.918 52 Q HN 0.658 nan 8.270 nan 0.000 0.444 53 A N 0.291 123.124 122.820 0.023 0.000 2.021 53 A HA -0.053 4.467 4.320 0.334 0.000 0.216 53 A C 1.636 179.227 177.584 0.011 0.000 1.163 53 A CA 0.829 52.877 52.037 0.019 0.000 0.676 53 A CB 0.236 19.249 19.000 0.021 0.000 0.818 53 A HN -0.006 nan 8.150 nan 0.000 0.453 54 K N -1.154 119.250 120.400 0.007 0.000 2.399 54 K HA 0.256 4.776 4.320 0.334 0.000 0.196 54 K C 0.253 176.848 176.600 -0.009 0.000 1.117 54 K CA -0.347 55.939 56.287 -0.002 0.000 0.965 54 K CB -0.807 31.688 32.500 -0.009 0.000 0.983 54 K HN 0.376 nan 8.250 nan 0.000 0.531 55 L N 2.989 124.203 121.223 -0.014 0.000 2.534 55 L HA 0.020 4.560 4.340 0.334 0.000 0.271 55 L C 0.667 177.528 176.870 -0.016 0.000 1.178 55 L CA 0.819 55.636 54.840 -0.038 0.000 0.907 55 L CB 0.326 42.346 42.059 -0.064 0.000 1.164 55 L HN 0.126 nan 8.230 nan 0.000 0.482 56 R N 2.206 122.700 120.500 -0.010 0.000 2.513 56 R HA 0.165 4.705 4.340 0.334 0.000 0.245 56 R C 0.094 176.418 176.300 0.040 0.000 0.908 56 R CA -0.456 55.654 56.100 0.018 0.000 1.023 56 R CB -0.004 30.308 30.300 0.019 0.000 1.338 56 R HN 0.650 nan 8.270 nan 0.000 0.575 57 N N 4.082 122.806 118.700 0.041 0.000 2.440 57 N HA -0.006 4.934 4.740 0.334 0.000 0.265 57 N C -1.616 173.998 175.510 0.173 0.000 1.239 57 N CA -1.003 52.122 53.050 0.125 0.000 0.909 57 N CB 1.357 39.970 38.487 0.209 0.000 1.066 57 N HN -0.055 nan 8.380 nan 0.000 0.474 58 P HA -0.108 nan 4.420 nan 0.000 0.222 58 P C 0.455 177.786 177.300 0.052 0.000 1.147 58 P CA 1.192 64.337 63.100 0.076 0.000 0.790 58 P CB 0.327 32.052 31.700 0.042 0.000 0.780 59 K N -1.349 119.065 120.400 0.023 0.000 2.505 59 K HA 0.054 4.575 4.320 0.334 0.000 0.192 59 K C 0.095 176.567 176.600 -0.213 0.000 1.025 59 K CA 0.108 56.321 56.287 -0.123 0.000 1.086 59 K CB -0.193 32.155 32.500 -0.252 0.000 0.840 59 K HN 0.303 nan 8.250 nan 0.000 0.514 60 Y N 0.341 120.579 120.300 -0.104 0.000 2.361 60 Y HA 0.223 4.972 4.550 0.332 0.000 0.332 60 Y C 0.393 176.199 175.900 -0.157 0.000 1.101 60 Y CA -1.082 56.936 58.100 -0.137 0.000 1.137 60 Y CB 1.508 39.916 38.460 -0.087 0.000 1.207 60 Y HN -0.243 nan 8.280 nan 0.000 0.463 61 V N 1.395 121.243 119.914 -0.111 0.000 2.914 61 V HA 0.620 4.940 4.120 0.334 0.000 0.314 61 V C -0.638 175.285 176.094 -0.286 0.000 1.084 61 V CA -1.249 60.903 62.300 -0.246 0.000 0.963 61 V CB 2.164 33.636 31.823 -0.586 0.000 1.025 61 V HN 0.611 nan 8.190 nan 0.000 0.432 62 I N 2.684 123.119 120.570 -0.225 0.000 2.392 62 I HA 0.644 5.014 4.170 0.334 0.000 0.295 62 I C 0.280 176.300 176.117 -0.163 0.000 0.985 62 I CA -0.024 61.169 61.300 -0.178 0.000 1.221 62 I CB 1.821 39.770 38.000 -0.085 0.000 1.366 62 I HN 0.940 nan 8.210 nan 0.000 0.467 63 S N 4.556 120.176 115.700 -0.134 0.000 2.599 63 S HA 0.830 5.500 4.470 0.334 0.000 0.294 63 S C -0.496 174.121 174.600 0.028 0.000 1.094 63 S CA -0.497 57.720 58.200 0.029 0.000 0.931 63 S CB 1.928 65.161 63.200 0.056 0.000 1.093 63 S HN 0.714 nan 8.310 nan 0.000 0.488 64 A N 1.552 124.443 122.820 0.119 0.000 2.257 64 A HA 0.563 5.083 4.320 0.334 0.000 0.289 64 A C 0.554 178.117 177.584 -0.035 0.000 1.095 64 A CA -0.399 51.679 52.037 0.070 0.000 0.836 64 A CB 0.157 19.300 19.000 0.237 0.000 1.111 64 A HN 0.978 nan 8.150 nan 0.000 0.497 65 E N -0.686 119.397 120.200 -0.195 0.000 2.474 65 E HA 0.085 4.636 4.350 0.334 0.000 0.194 65 E C -0.193 176.337 176.600 -0.117 0.000 1.041 65 E CA 0.306 56.592 56.400 -0.190 0.000 0.874 65 E CB 0.186 29.707 29.700 -0.298 0.000 0.914 65 E HN 0.637 nan 8.360 nan 0.000 0.498 66 N N -0.897 117.779 118.700 -0.040 0.000 3.836 66 N HA 0.431 5.371 4.740 0.334 0.000 0.229 66 N C -2.110 173.515 175.510 0.192 0.000 1.375 66 N CA 0.101 53.178 53.050 0.044 0.000 0.838 66 N CB 0.805 39.315 38.487 0.038 0.000 1.447 66 N HN -0.043 nan 8.380 nan 0.000 0.458 67 A N -0.142 122.732 122.820 0.090 0.000 2.452 67 A HA 0.583 5.103 4.320 0.334 0.000 0.294 67 A C -1.606 175.934 177.584 -0.074 0.000 1.010 67 A CA -0.378 51.676 52.037 0.029 0.000 0.613 67 A CB -0.057 18.914 19.000 -0.049 0.000 1.363 67 A HN 1.014 nan 8.150 nan 0.000 0.463 68 I N -2.209 118.288 120.570 -0.121 0.000 2.750 68 I HA 0.813 5.183 4.170 0.334 0.000 0.308 68 I C 1.016 177.022 176.117 -0.185 0.000 1.016 68 I CA -0.441 60.752 61.300 -0.179 0.000 1.098 68 I CB 2.035 39.885 38.000 -0.251 0.000 1.279 68 I HN 0.929 nan 8.210 nan 0.000 0.454 69 A N 3.088 125.789 122.820 -0.199 0.000 1.873 69 A HA 0.086 4.606 4.320 0.334 0.000 0.215 69 A C 0.974 178.494 177.584 -0.107 0.000 1.186 69 A CA 1.229 53.173 52.037 -0.155 0.000 0.616 69 A CB -0.213 18.702 19.000 -0.142 0.000 0.823 69 A HN 0.690 nan 8.150 nan 0.000 0.442 70 K N 0.160 120.479 120.400 -0.134 0.000 2.318 70 K HA 0.559 5.079 4.320 0.334 0.000 0.249 70 K C -0.583 176.039 176.600 0.037 0.000 0.942 70 K CA -0.391 55.873 56.287 -0.039 0.000 0.808 70 K CB 1.732 34.233 32.500 0.001 0.000 1.189 70 K HN 0.161 nan 8.250 nan 0.000 0.428 71 S N -0.024 115.727 115.700 0.085 0.000 2.600 71 S HA 0.707 5.378 4.470 0.334 0.000 0.265 71 S C 0.551 175.296 174.600 0.242 0.000 1.325 71 S CA 0.441 58.721 58.200 0.133 0.000 1.002 71 S CB 0.909 64.152 63.200 0.071 0.000 0.921 71 S HN 0.848 nan 8.310 nan 0.000 0.554 72 G N -0.269 108.652 108.800 0.202 0.000 2.373 72 G HA2 0.379 4.539 3.960 0.334 0.000 0.250 72 G HA3 0.379 4.539 3.960 0.334 0.000 0.250 72 G C -0.969 173.815 174.900 -0.194 0.000 1.304 72 G CA -0.285 44.842 45.100 0.044 0.000 0.948 72 G HN 0.979 nan 8.290 nan 0.000 0.474 73 A N -0.071 122.354 122.820 -0.659 0.000 3.135 73 A HA 0.646 5.166 4.320 0.334 0.000 0.253 73 A C -0.483 176.554 177.584 -0.911 0.000 1.638 73 A CA -0.012 51.631 52.037 -0.657 0.000 1.295 73 A CB -1.233 17.481 19.000 -0.476 0.000 1.106 73 A HN 0.799 nan 8.150 nan 0.000 0.648 74 F N 0.194 120.128 119.950 -0.027 0.000 2.471 74 F HA 0.212 4.932 4.527 0.323 0.000 0.318 74 F C 0.769 176.547 175.800 -0.037 0.000 1.308 74 F CA -0.728 57.254 58.000 -0.029 0.000 1.162 74 F CB 0.197 39.177 39.000 -0.033 0.000 1.383 74 F HN 0.071 nan 8.300 nan 0.000 0.552 75 T N 1.330 115.907 114.554 0.038 0.000 2.819 75 T HA 0.273 4.824 4.350 0.334 0.000 0.282 75 T C 1.258 175.974 174.700 0.027 0.000 1.013 75 T CA 1.810 63.920 62.100 0.017 0.000 1.159 75 T CB 0.238 69.104 68.868 -0.003 0.000 1.007 75 T HN 1.004 nan 8.240 nan 0.000 0.514 76 G N 3.120 111.922 108.800 0.002 0.000 2.284 76 G HA2 -0.193 3.968 3.960 0.334 0.000 0.230 76 G HA3 -0.193 3.968 3.960 0.334 0.000 0.230 76 G C 0.111 174.993 174.900 -0.030 0.000 1.021 76 G CA -0.209 44.886 45.100 -0.008 0.000 0.619 76 G HN 0.626 nan 8.290 nan 0.000 0.510 77 E N -0.178 120.009 120.200 -0.022 0.000 2.292 77 E HA 0.678 5.229 4.350 0.334 0.000 0.258 77 E C -0.184 176.305 176.600 -0.186 0.000 1.115 77 E CA -0.490 55.867 56.400 -0.072 0.000 0.929 77 E CB 2.021 31.714 29.700 -0.013 0.000 1.161 77 E HN 0.299 nan 8.360 nan 0.000 0.453 78 V N 1.057 120.789 119.914 -0.302 0.000 2.588 78 V HA 0.265 4.585 4.120 0.334 0.000 0.304 78 V C 0.101 176.068 176.094 -0.213 0.000 1.042 78 V CA -0.657 61.410 62.300 -0.388 0.000 0.877 78 V CB 1.863 33.179 31.823 -0.845 0.000 0.996 78 V HN 0.778 nan 8.190 nan 0.000 0.425 79 S N 4.729 120.355 115.700 -0.125 0.000 2.713 79 S HA 0.552 5.222 4.470 0.334 0.000 0.283 79 S C 1.001 175.584 174.600 -0.029 0.000 1.161 79 S CA -0.715 57.439 58.200 -0.078 0.000 0.999 79 S CB 1.403 64.582 63.200 -0.036 0.000 1.039 79 S HN 0.582 nan 8.310 nan 0.000 0.548 80 M N 0.554 120.134 119.600 -0.033 0.000 2.117 80 M HA 0.009 4.690 4.480 0.334 0.000 0.262 80 M C -0.969 175.479 176.300 0.248 0.000 1.065 80 M CA 1.579 56.914 55.300 0.058 0.000 1.114 80 M CB -1.635 30.893 32.600 -0.120 0.000 1.361 80 M HN 0.512 nan 8.290 nan 0.000 0.408 81 P HA -0.063 nan 4.420 nan 0.000 0.217 81 P C 1.388 178.748 177.300 0.100 0.000 1.151 81 P CA 1.223 64.396 63.100 0.121 0.000 0.828 81 P CB -0.120 31.622 31.700 0.071 0.000 0.788 82 I N -1.447 119.167 120.570 0.073 0.000 2.286 82 I HA -0.223 4.148 4.170 0.334 0.000 0.248 82 I C 2.059 178.225 176.117 0.081 0.000 1.115 82 I CA 1.353 62.683 61.300 0.049 0.000 1.392 82 I CB -0.468 37.532 38.000 0.001 0.000 1.065 82 I HN -0.111 nan 8.210 nan 0.000 0.418 83 L N -0.236 121.075 121.223 0.147 0.000 2.179 83 L HA -0.124 4.417 4.340 0.334 0.000 0.208 83 L C 2.439 179.419 176.870 0.184 0.000 1.096 83 L CA 0.973 55.936 54.840 0.205 0.000 0.779 83 L CB -0.445 41.815 42.059 0.334 0.000 0.922 83 L HN 0.078 nan 8.230 nan 0.000 0.443 84 K N 0.382 120.884 120.400 0.170 0.000 2.002 84 K HA -0.244 4.276 4.320 0.334 0.000 0.209 84 K C 1.790 178.409 176.600 0.033 0.000 1.048 84 K CA 1.922 58.226 56.287 0.028 0.000 0.930 84 K CB -0.140 32.321 32.500 -0.066 0.000 0.714 84 K HN 0.133 nan 8.250 nan 0.000 0.438 85 D N 0.531 120.957 120.400 0.044 0.000 2.203 85 D HA -0.195 4.646 4.640 0.334 0.000 0.199 85 D C 1.413 177.735 176.300 0.038 0.000 0.997 85 D CA 1.049 55.068 54.000 0.032 0.000 0.863 85 D CB 0.039 40.859 40.800 0.033 0.000 0.928 85 D HN 0.199 nan 8.370 nan 0.000 0.458 86 I N -1.214 119.389 120.570 0.055 0.000 3.684 86 I HA 0.101 4.471 4.170 0.334 0.000 0.304 86 I C 1.386 177.545 176.117 0.071 0.000 1.278 86 I CA 0.711 62.047 61.300 0.060 0.000 1.272 86 I CB -0.226 37.812 38.000 0.063 0.000 1.029 86 I HN 0.361 nan 8.210 nan 0.000 0.458 87 G N 0.935 109.779 108.800 0.073 0.000 2.179 87 G HA2 -0.238 3.922 3.960 0.334 0.000 0.260 87 G HA3 -0.238 3.922 3.960 0.334 0.000 0.260 87 G C 0.329 175.312 174.900 0.139 0.000 0.977 87 G CA 0.217 45.375 45.100 0.096 0.000 0.641 87 G HN 0.197 nan 8.290 nan 0.000 0.533 88 V N 3.097 123.088 119.914 0.129 0.000 2.432 88 V HA 0.517 4.837 4.120 0.334 0.000 0.271 88 V C 0.980 177.168 176.094 0.156 0.000 1.046 88 V CA 0.218 62.602 62.300 0.140 0.000 0.945 88 V CB 1.158 33.086 31.823 0.175 0.000 0.992 88 V HN 0.582 nan 8.190 nan 0.000 0.471 89 H N 2.119 121.259 119.070 0.115 0.000 2.665 89 H HA 0.241 4.997 4.556 0.334 0.000 0.248 89 H C -1.125 174.257 175.328 0.091 0.000 1.175 89 H CA -0.567 55.362 56.048 -0.198 0.000 0.952 89 H CB 0.106 29.628 29.762 -0.400 0.000 1.883 89 H HN 0.536 nan 8.280 nan 0.000 0.623 90 W N 0.820 122.167 121.300 0.078 0.000 2.950 90 W HA 0.568 5.424 4.660 0.326 0.000 0.340 90 W C -1.037 175.621 176.519 0.232 0.000 1.139 90 W CA -0.895 56.538 57.345 0.148 0.000 1.188 90 W CB 2.244 31.686 29.460 -0.029 0.000 1.426 90 W HN -0.011 nan 8.180 nan 0.000 0.531 91 V N 3.469 123.629 119.914 0.410 0.000 3.077 91 V HA 0.555 4.875 4.120 0.334 0.000 0.299 91 V C -1.523 174.656 176.094 0.142 0.000 1.276 91 V CA -1.028 61.390 62.300 0.197 0.000 0.993 91 V CB 1.940 33.765 31.823 0.003 0.000 1.076 91 V HN 0.437 nan 8.190 nan 0.000 0.434 92 I N 6.253 126.873 120.570 0.084 0.000 2.331 92 I HA 0.520 4.891 4.170 0.334 0.000 0.292 92 I C -0.403 175.732 176.117 0.031 0.000 0.998 92 I CA -0.109 61.231 61.300 0.067 0.000 1.267 92 I CB 1.291 39.323 38.000 0.053 0.000 1.386 92 I HN 0.438 nan 8.210 nan 0.000 0.476 93 L N 4.767 126.001 121.223 0.018 0.000 2.333 93 L HA 0.587 5.127 4.340 0.334 0.000 0.263 93 L C 0.935 177.807 176.870 0.003 0.000 1.014 93 L CA -0.950 53.887 54.840 -0.005 0.000 0.820 93 L CB 1.833 43.861 42.059 -0.050 0.000 1.352 93 L HN 0.785 nan 8.230 nan 0.000 0.421 94 G N 0.332 109.132 108.800 0.001 0.000 2.321 94 G HA2 -0.282 3.879 3.960 0.334 0.000 0.287 94 G HA3 -0.282 3.879 3.960 0.334 0.000 0.287 94 G C 0.290 175.177 174.900 -0.023 0.000 1.018 94 G CA 0.384 45.475 45.100 -0.015 0.000 0.855 94 G HN 0.825 nan 8.290 nan 0.000 0.507 95 H N 0.418 119.462 119.070 -0.042 0.000 2.897 95 H HA 0.271 5.030 4.556 0.339 0.000 0.347 95 H C 1.750 177.031 175.328 -0.078 0.000 1.068 95 H CA 0.813 56.829 56.048 -0.053 0.000 1.426 95 H CB 1.004 30.745 29.762 -0.035 0.000 1.410 95 H HN 0.182 nan 8.280 nan 0.000 0.597 96 S N 3.332 118.697 115.700 -0.558 0.000 2.393 96 S HA -0.285 4.386 4.470 0.334 0.000 0.234 96 S C 1.700 176.183 174.600 -0.194 0.000 1.064 96 S CA 2.246 60.262 58.200 -0.306 0.000 1.088 96 S CB -0.106 62.853 63.200 -0.401 0.000 0.939 96 S HN 0.815 nan 8.310 nan 0.000 0.448 97 E N -0.012 120.185 120.200 -0.005 0.000 2.153 97 E HA -0.109 4.442 4.350 0.334 0.000 0.194 97 E C 2.545 178.933 176.600 -0.354 0.000 0.988 97 E CA 1.042 57.216 56.400 -0.376 0.000 0.811 97 E CB -0.063 29.714 29.700 0.129 0.000 0.746 97 E HN 0.504 nan 8.360 nan 0.000 0.466 98 R N 0.246 120.764 120.500 0.030 0.000 2.075 98 R HA 0.052 4.592 4.340 0.334 0.000 0.226 98 R C 2.336 178.638 176.300 0.004 0.000 1.114 98 R CA 0.680 56.875 56.100 0.158 0.000 0.972 98 R CB -0.137 30.277 30.300 0.190 0.000 0.869 98 R HN 0.080 nan 8.270 nan 0.000 0.437 99 R N -0.040 120.418 120.500 -0.069 0.000 2.091 99 R HA -0.083 4.457 4.340 0.334 0.000 0.238 99 R C 2.134 178.345 176.300 -0.148 0.000 1.136 99 R CA 1.960 58.006 56.100 -0.090 0.000 0.959 99 R CB -0.330 29.909 30.300 -0.101 0.000 0.856 99 R HN 0.206 nan 8.270 nan 0.000 0.437 100 T N -0.248 114.133 114.554 -0.289 0.000 2.852 100 T HA -0.044 4.506 4.350 0.334 0.000 0.256 100 T C 1.301 175.813 174.700 -0.312 0.000 1.038 100 T CA 1.075 62.976 62.100 -0.332 0.000 1.141 100 T CB -0.170 68.405 68.868 -0.489 0.000 0.869 100 T HN 0.205 nan 8.240 nan 0.000 0.439 101 Y N -0.691 119.437 120.300 -0.285 0.000 2.476 101 Y HA 0.273 5.015 4.550 0.320 0.000 0.283 101 Y C 0.759 176.259 175.900 -0.667 0.000 1.109 101 Y CA -0.724 57.031 58.100 -0.575 0.000 1.246 101 Y CB -0.253 37.493 38.460 -1.189 0.000 1.068 101 Y HN 0.273 nan 8.280 nan 0.000 0.552 102 Y N -0.771 119.611 120.300 0.137 0.000 2.698 102 Y HA 0.502 5.311 4.550 0.431 0.000 0.261 102 Y C 1.353 177.281 175.900 0.047 0.000 1.104 102 Y CA -1.278 56.882 58.100 0.100 0.000 1.145 102 Y CB 0.402 38.922 38.460 0.100 0.000 1.191 102 Y HN 0.097 nan 8.280 nan 0.000 0.564 103 G N 1.493 110.345 108.800 0.086 0.000 2.396 103 G HA2 -0.312 3.849 3.960 0.334 0.000 0.288 103 G HA3 -0.312 3.849 3.960 0.334 0.000 0.288 103 G C -0.129 174.796 174.900 0.042 0.000 0.926 103 G CA 0.231 45.357 45.100 0.043 0.000 1.211 103 G HN 0.526 nan 8.290 nan 0.000 0.496 104 E N 0.865 121.085 120.200 0.034 0.000 2.130 104 E HA 0.340 4.890 4.350 0.334 0.000 0.284 104 E C 1.125 177.721 176.600 -0.007 0.000 1.018 104 E CA 0.062 56.473 56.400 0.018 0.000 0.817 104 E CB 0.795 30.511 29.700 0.026 0.000 1.078 104 E HN 0.511 nan 8.360 nan 0.000 0.396 105 T N -0.033 114.516 114.554 -0.009 0.000 2.824 105 T HA 0.090 4.641 4.350 0.334 0.000 0.277 105 T C 0.849 175.536 174.700 -0.022 0.000 0.975 105 T CA -0.760 61.331 62.100 -0.015 0.000 0.966 105 T CB 1.058 69.921 68.868 -0.010 0.000 1.054 105 T HN 0.146 nan 8.240 nan 0.000 0.533 106 D N 0.136 120.522 120.400 -0.023 0.000 2.103 106 D HA -0.129 4.711 4.640 0.334 0.000 0.190 106 D C 2.003 178.288 176.300 -0.024 0.000 0.997 106 D CA 1.220 55.204 54.000 -0.027 0.000 0.833 106 D CB -0.285 40.501 40.800 -0.024 0.000 0.961 106 D HN 0.695 nan 8.370 nan 0.000 0.447 107 E N 0.381 120.571 120.200 -0.016 0.000 2.114 107 E HA -0.179 4.372 4.350 0.334 0.000 0.199 107 E C 2.433 179.018 176.600 -0.024 0.000 1.008 107 E CA 0.547 56.938 56.400 -0.015 0.000 0.810 107 E CB -0.298 29.397 29.700 -0.008 0.000 0.739 107 E HN 0.360 nan 8.360 nan 0.000 0.456 108 I N -0.050 120.505 120.570 -0.025 0.000 2.179 108 I HA -0.274 4.096 4.170 0.334 0.000 0.242 108 I C 2.462 178.553 176.117 -0.043 0.000 1.088 108 I CA 0.690 61.971 61.300 -0.032 0.000 1.357 108 I CB -0.139 37.847 38.000 -0.023 0.000 1.051 108 I HN -0.022 nan 8.210 nan 0.000 0.409 109 V N 1.031 120.921 119.914 -0.040 0.000 2.287 109 V HA -0.339 3.981 4.120 0.334 0.000 0.248 109 V C 2.678 178.736 176.094 -0.061 0.000 1.053 109 V CA 2.074 64.344 62.300 -0.049 0.000 1.027 109 V CB -1.073 30.723 31.823 -0.046 0.000 0.646 109 V HN 0.529 nan 8.190 nan 0.000 0.447 110 A N 0.345 123.134 122.820 -0.051 0.000 1.978 110 A HA -0.305 4.215 4.320 0.334 0.000 0.220 110 A C 2.211 179.759 177.584 -0.061 0.000 1.170 110 A CA 2.137 54.142 52.037 -0.053 0.000 0.636 110 A CB -0.444 18.538 19.000 -0.030 0.000 0.810 110 A HN 0.792 nan 8.150 nan 0.000 0.448 111 Q N -0.415 119.351 119.800 -0.057 0.000 2.096 111 Q HA -0.061 4.479 4.340 0.334 0.000 0.197 111 Q C 1.878 177.827 176.000 -0.085 0.000 0.964 111 Q CA 1.229 56.994 55.803 -0.063 0.000 0.838 111 Q CB -0.356 28.348 28.738 -0.056 0.000 0.906 111 Q HN 0.585 nan 8.270 nan 0.000 0.444 112 K N 0.894 121.238 120.400 -0.093 0.000 2.063 112 K HA -0.116 4.404 4.320 0.334 0.000 0.208 112 K C 2.167 178.687 176.600 -0.134 0.000 1.048 112 K CA 1.574 57.790 56.287 -0.119 0.000 0.928 112 K CB -0.197 32.236 32.500 -0.112 0.000 0.713 112 K HN 0.018 nan 8.250 nan 0.000 0.442 113 V N 0.780 120.621 119.914 -0.122 0.000 2.287 113 V HA -0.275 4.045 4.120 0.334 0.000 0.248 113 V C 2.420 178.429 176.094 -0.141 0.000 1.053 113 V CA 2.008 64.223 62.300 -0.141 0.000 1.027 113 V CB -0.413 31.319 31.823 -0.152 0.000 0.646 113 V HN 0.370 nan 8.190 nan 0.000 0.447 114 S N -0.908 114.722 115.700 -0.118 0.000 2.348 114 S HA -0.226 4.445 4.470 0.334 0.000 0.221 114 S C 2.089 176.641 174.600 -0.081 0.000 1.033 114 S CA 1.626 59.767 58.200 -0.098 0.000 1.010 114 S CB -0.291 62.867 63.200 -0.070 0.000 0.891 114 S HN 0.593 nan 8.310 nan 0.000 0.442 115 E N 1.109 121.260 120.200 -0.082 0.000 2.058 115 E HA -0.089 4.461 4.350 0.334 0.000 0.194 115 E C 2.337 178.896 176.600 -0.067 0.000 0.997 115 E CA 1.234 57.592 56.400 -0.070 0.000 0.801 115 E CB -0.747 28.898 29.700 -0.092 0.000 0.746 115 E HN 0.564 nan 8.360 nan 0.000 0.450 116 A N 0.596 123.334 122.820 -0.136 0.000 1.933 116 A HA -0.208 4.312 4.320 0.334 0.000 0.218 116 A C 2.681 180.305 177.584 0.067 0.000 1.175 116 A CA 1.490 53.425 52.037 -0.171 0.000 0.628 116 A CB -0.985 17.794 19.000 -0.368 0.000 0.814 116 A HN 0.354 nan 8.150 nan 0.000 0.444 117 C N -0.622 118.664 119.300 -0.025 0.000 2.413 117 C HA -0.127 4.533 4.460 0.334 0.000 0.278 117 C C 2.741 177.738 174.990 0.011 0.000 1.224 117 C CA 1.455 60.457 59.018 -0.028 0.000 1.732 117 C CB -1.005 26.672 27.740 -0.105 0.000 2.050 117 C HN 0.619 nan 8.230 nan 0.000 0.463 118 K N -0.011 120.389 120.400 0.001 0.000 2.113 118 K HA -0.221 4.299 4.320 0.334 0.000 0.208 118 K C 1.829 178.460 176.600 0.052 0.000 1.047 118 K CA 1.573 57.868 56.287 0.013 0.000 0.928 118 K CB -0.315 32.185 32.500 0.001 0.000 0.716 118 K HN 0.652 nan 8.250 nan 0.000 0.446 119 Q N -0.657 119.222 119.800 0.132 0.000 2.466 119 Q HA 0.022 4.562 4.340 0.334 0.000 0.210 119 Q C 0.697 176.775 176.000 0.129 0.000 0.961 119 Q CA 0.444 56.375 55.803 0.214 0.000 0.953 119 Q CB 0.478 29.454 28.738 0.396 0.000 1.011 119 Q HN 0.536 nan 8.270 nan 0.000 0.516 120 G N 0.536 109.378 108.800 0.070 0.000 2.143 120 G HA2 -0.280 3.880 3.960 0.334 0.000 0.248 120 G HA3 -0.280 3.880 3.960 0.334 0.000 0.248 120 G C -0.172 174.647 174.900 -0.135 0.000 0.991 120 G CA -0.265 44.796 45.100 -0.066 0.000 0.689 120 G HN 0.256 nan 8.290 nan 0.000 0.522 121 F N -0.044 119.856 119.950 -0.084 0.000 2.406 121 F HA 0.675 5.406 4.527 0.339 0.000 0.327 121 F C 1.133 176.794 175.800 -0.232 0.000 1.153 121 F CA -0.558 57.385 58.000 -0.096 0.000 1.218 121 F CB 0.692 39.648 39.000 -0.072 0.000 1.215 121 F HN -0.051 nan 8.300 nan 0.000 0.570 122 M N 2.449 121.879 119.600 -0.284 0.000 2.180 122 M HA 0.357 5.038 4.480 0.334 0.000 0.358 122 M C -0.834 175.251 176.300 -0.357 0.000 1.233 122 M CA -0.431 54.458 55.300 -0.685 0.000 1.114 122 M CB 1.063 32.488 32.600 -1.958 0.000 1.594 122 M HN 0.177 nan 8.290 nan 0.000 0.467 123 V N 5.271 125.057 119.914 -0.213 0.000 2.735 123 V HA 0.545 4.865 4.120 0.334 0.000 0.310 123 V C -0.284 175.813 176.094 0.006 0.000 1.061 123 V CA -0.709 61.561 62.300 -0.050 0.000 0.913 123 V CB 2.600 34.373 31.823 -0.083 0.000 1.005 123 V HN 0.678 nan 8.190 nan 0.000 0.428 124 I N 3.752 124.380 120.570 0.096 0.000 2.371 124 I HA 0.596 4.966 4.170 0.334 0.000 0.282 124 I C 0.367 176.512 176.117 0.046 0.000 1.031 124 I CA -0.363 61.002 61.300 0.108 0.000 1.180 124 I CB 1.391 39.491 38.000 0.166 0.000 1.336 124 I HN 0.681 nan 8.210 nan 0.000 0.467 125 A N 5.831 128.654 122.820 0.005 0.000 2.290 125 A HA 0.564 5.084 4.320 0.334 0.000 0.310 125 A C -0.299 177.273 177.584 -0.019 0.000 1.202 125 A CA -0.350 51.673 52.037 -0.022 0.000 0.837 125 A CB 0.434 19.398 19.000 -0.060 0.000 1.139 125 A HN 0.770 nan 8.150 nan 0.000 0.509 126 C N 3.276 122.554 119.300 -0.037 0.000 2.330 126 C HA 0.697 5.357 4.460 0.334 0.000 0.344 126 C C 0.415 175.357 174.990 -0.080 0.000 1.273 126 C CA -0.445 58.528 59.018 -0.075 0.000 1.879 126 C CB -1.119 26.534 27.740 -0.146 0.000 2.376 126 C HN 0.735 nan 8.230 nan 0.000 0.534 127 I N 0.718 121.257 120.570 -0.052 0.000 2.934 127 I HA 1.041 5.411 4.170 0.334 0.000 0.306 127 I C -0.104 176.039 176.117 0.044 0.000 1.110 127 I CA -0.516 60.772 61.300 -0.021 0.000 1.019 127 I CB 2.339 40.331 38.000 -0.015 0.000 1.227 127 I HN 0.810 nan 8.210 nan 0.000 0.434 128 G N 2.334 111.170 108.800 0.060 0.000 2.358 128 G HA2 0.344 4.504 3.960 0.334 0.000 0.301 128 G HA3 0.344 4.504 3.960 0.334 0.000 0.301 128 G C -1.944 173.004 174.900 0.080 0.000 1.539 128 G CA -0.661 44.524 45.100 0.141 0.000 0.893 128 G HN 0.983 nan 8.290 nan 0.000 0.636 129 E N 0.070 120.368 120.200 0.163 0.000 2.248 129 E HA 0.676 5.226 4.350 0.334 0.000 0.272 129 E C 0.543 177.236 176.600 0.156 0.000 1.008 129 E CA -0.092 56.397 56.400 0.148 0.000 0.856 129 E CB 1.275 31.102 29.700 0.212 0.000 1.120 129 E HN 0.839 nan 8.360 nan 0.000 0.397 130 T N -0.168 114.484 114.554 0.164 0.000 2.788 130 T HA 0.169 4.720 4.350 0.334 0.000 0.280 130 T C 1.199 176.113 174.700 0.356 0.000 0.984 130 T CA -0.600 61.630 62.100 0.215 0.000 0.972 130 T CB 0.599 69.539 68.868 0.119 0.000 1.039 130 T HN 0.396 nan 8.240 nan 0.000 0.530 131 L N 0.704 122.123 121.223 0.327 0.000 2.093 131 L HA 0.034 4.574 4.340 0.334 0.000 0.208 131 L C 2.650 179.552 176.870 0.053 0.000 1.085 131 L CA 1.707 56.626 54.840 0.131 0.000 0.755 131 L CB -1.391 40.698 42.059 0.049 0.000 0.904 131 L HN 0.760 nan 8.230 nan 0.000 0.435 132 Q N -0.550 119.290 119.800 0.067 0.000 2.061 132 Q HA -0.264 4.276 4.340 0.334 0.000 0.204 132 Q C 2.287 178.313 176.000 0.044 0.000 0.984 132 Q CA 2.173 57.999 55.803 0.039 0.000 0.846 132 Q CB -0.417 28.342 28.738 0.035 0.000 0.902 132 Q HN 0.584 nan 8.270 nan 0.000 0.421 133 Q N -0.231 119.613 119.800 0.074 0.000 2.061 133 Q HA -0.236 4.305 4.340 0.334 0.000 0.204 133 Q C 2.146 178.194 176.000 0.079 0.000 0.984 133 Q CA 1.698 57.548 55.803 0.078 0.000 0.846 133 Q CB -0.112 28.687 28.738 0.103 0.000 0.902 133 Q HN 0.130 nan 8.270 nan 0.000 0.421 134 R N 0.877 121.444 120.500 0.111 0.000 2.083 134 R HA -0.153 4.387 4.340 0.334 0.000 0.237 134 R C 1.715 178.022 176.300 0.013 0.000 1.137 134 R CA 1.736 57.894 56.100 0.096 0.000 0.951 134 R CB -0.298 30.044 30.300 0.069 0.000 0.851 134 R HN 0.194 nan 8.270 nan 0.000 0.434 135 E N 0.007 120.198 120.200 -0.016 0.000 2.268 135 E HA -0.036 4.514 4.350 0.334 0.000 0.195 135 E C 1.212 177.808 176.600 -0.008 0.000 0.995 135 E CA 1.173 57.554 56.400 -0.031 0.000 0.836 135 E CB -0.110 29.563 29.700 -0.046 0.000 0.763 135 E HN 0.465 nan 8.360 nan 0.000 0.491 136 A N 0.999 123.824 122.820 0.009 0.000 2.327 136 A HA 0.055 4.576 4.320 0.334 0.000 0.228 136 A C 0.081 177.674 177.584 0.014 0.000 1.275 136 A CA -0.079 51.965 52.037 0.011 0.000 0.875 136 A CB -0.675 18.334 19.000 0.016 0.000 0.925 136 A HN 0.248 nan 8.150 nan 0.000 0.493 137 N N -0.806 117.904 118.700 0.017 0.000 2.727 137 N HA -0.229 4.711 4.740 0.334 0.000 0.249 137 N C 0.480 176.006 175.510 0.027 0.000 1.048 137 N CA 1.194 54.258 53.050 0.022 0.000 0.714 137 N CB -1.126 37.369 38.487 0.014 0.000 0.959 137 N HN 0.753 nan 8.380 nan 0.000 0.544 138 Q N -1.591 118.230 119.800 0.036 0.000 2.247 138 Q HA 0.141 4.682 4.340 0.334 0.000 0.211 138 Q C 1.226 177.252 176.000 0.043 0.000 0.861 138 Q CA 0.403 56.226 55.803 0.033 0.000 0.949 138 Q CB 0.513 29.271 28.738 0.033 0.000 1.115 138 Q HN 0.483 nan 8.270 nan 0.000 0.507 139 T N 0.605 115.200 114.554 0.068 0.000 2.624 139 T HA -0.283 4.268 4.350 0.334 0.000 0.268 139 T C 1.850 176.566 174.700 0.028 0.000 1.041 139 T CA 1.571 63.726 62.100 0.091 0.000 1.159 139 T CB -0.316 68.635 68.868 0.138 0.000 0.863 139 T HN 0.411 nan 8.240 nan 0.000 0.434 140 A N 1.560 124.384 122.820 0.006 0.000 1.851 140 A HA -0.172 4.349 4.320 0.334 0.000 0.216 140 A C 2.302 179.855 177.584 -0.053 0.000 1.195 140 A CA 2.005 54.022 52.037 -0.033 0.000 0.622 140 A CB -0.628 18.361 19.000 -0.017 0.000 0.831 140 A HN 0.454 nan 8.150 nan 0.000 0.444 141 K N -0.623 119.760 120.400 -0.028 0.000 2.097 141 K HA -0.073 4.448 4.320 0.334 0.000 0.206 141 K C 1.936 178.499 176.600 -0.062 0.000 1.049 141 K CA 1.298 57.562 56.287 -0.039 0.000 0.933 141 K CB -0.332 32.161 32.500 -0.012 0.000 0.717 141 K HN 0.299 nan 8.250 nan 0.000 0.442 142 V N 1.098 120.988 119.914 -0.039 0.000 2.233 142 V HA -0.296 4.025 4.120 0.334 0.000 0.247 142 V C 2.350 178.394 176.094 -0.084 0.000 1.050 142 V CA 2.164 64.440 62.300 -0.040 0.000 1.010 142 V CB -0.677 31.145 31.823 -0.002 0.000 0.637 142 V HN 0.332 nan 8.190 nan 0.000 0.444 143 V N -1.150 118.707 119.914 -0.096 0.000 2.324 143 V HA -0.287 4.033 4.120 0.334 0.000 0.250 143 V C 2.194 178.125 176.094 -0.272 0.000 1.060 143 V CA 2.308 64.514 62.300 -0.157 0.000 1.042 143 V CB -0.916 30.791 31.823 -0.192 0.000 0.650 143 V HN 0.482 nan 8.190 nan 0.000 0.450 144 L N 0.219 121.252 121.223 -0.318 0.000 2.093 144 L HA -0.102 4.439 4.340 0.334 0.000 0.208 144 L C 2.923 179.516 176.870 -0.461 0.000 1.085 144 L CA 1.764 56.269 54.840 -0.558 0.000 0.755 144 L CB -0.707 41.087 42.059 -0.441 0.000 0.904 144 L HN 0.376 nan 8.230 nan 0.000 0.435 145 S N -0.407 115.154 115.700 -0.232 0.000 2.353 145 S HA -0.261 4.409 4.470 0.334 0.000 0.222 145 S C 1.943 176.458 174.600 -0.142 0.000 1.035 145 S CA 1.527 59.644 58.200 -0.139 0.000 1.025 145 S CB -0.154 62.995 63.200 -0.084 0.000 0.902 145 S HN 0.468 nan 8.310 nan 0.000 0.440 146 Q N -0.165 119.546 119.800 -0.149 0.000 2.046 146 Q HA -0.058 4.482 4.340 0.334 0.000 0.200 146 Q C 2.384 178.303 176.000 -0.136 0.000 0.975 146 Q CA 1.568 57.303 55.803 -0.114 0.000 0.836 146 Q CB -0.473 28.207 28.738 -0.097 0.000 0.896 146 Q HN 0.417 nan 8.270 nan 0.000 0.428 147 T N 0.972 115.383 114.554 -0.239 0.000 2.746 147 T HA -0.147 4.404 4.350 0.334 0.000 0.267 147 T C 2.155 176.732 174.700 -0.204 0.000 1.039 147 T CA 1.560 63.517 62.100 -0.239 0.000 1.142 147 T CB -0.249 68.340 68.868 -0.465 0.000 0.866 147 T HN 0.413 nan 8.240 nan 0.000 0.444 148 S N 2.095 117.571 115.700 -0.374 0.000 2.382 148 S HA -0.026 4.645 4.470 0.334 0.000 0.228 148 S C 2.451 177.136 174.600 0.141 0.000 1.027 148 S CA 0.887 59.120 58.200 0.055 0.000 0.991 148 S CB -0.640 62.630 63.200 0.116 0.000 0.823 148 S HN 0.536 nan 8.310 nan 0.000 0.469 149 A N 1.717 124.557 122.820 0.033 0.000 1.933 149 A HA 0.107 4.627 4.320 0.334 0.000 0.218 149 A C 2.169 179.779 177.584 0.045 0.000 1.175 149 A CA 1.173 53.232 52.037 0.037 0.000 0.628 149 A CB -0.699 18.300 19.000 -0.002 0.000 0.814 149 A HN 0.537 nan 8.150 nan 0.000 0.444 150 I N -0.465 120.127 120.570 0.038 0.000 2.233 150 I HA -0.216 4.155 4.170 0.334 0.000 0.243 150 I C 2.945 179.103 176.117 0.069 0.000 1.093 150 I CA 0.953 62.258 61.300 0.008 0.000 1.380 150 I CB -0.323 37.655 38.000 -0.037 0.000 1.067 150 I HN 0.336 nan 8.210 nan 0.000 0.413 151 A N 0.747 123.717 122.820 0.250 0.000 2.024 151 A HA -0.190 4.331 4.320 0.334 0.000 0.220 151 A C 2.454 180.211 177.584 0.288 0.000 1.164 151 A CA 1.833 54.145 52.037 0.458 0.000 0.643 151 A CB -0.715 18.723 19.000 0.730 0.000 0.806 151 A HN 0.463 nan 8.150 nan 0.000 0.451 152 A N -0.797 122.140 122.820 0.195 0.000 2.015 152 A HA -0.038 4.483 4.320 0.334 0.000 0.219 152 A C 1.904 179.539 177.584 0.085 0.000 1.163 152 A CA 1.785 53.901 52.037 0.132 0.000 0.646 152 A CB -0.194 18.868 19.000 0.103 0.000 0.806 152 A HN 0.409 nan 8.150 nan 0.000 0.448 153 K N -0.847 119.588 120.400 0.058 0.000 2.374 153 K HA 0.392 4.912 4.320 0.334 0.000 0.196 153 K C -0.219 176.378 176.600 -0.004 0.000 1.023 153 K CA 0.080 56.377 56.287 0.016 0.000 1.103 153 K CB 0.188 32.682 32.500 -0.011 0.000 0.848 153 K HN 0.434 nan 8.250 nan 0.000 0.528 154 L N -0.039 121.196 121.223 0.020 0.000 2.322 154 L HA 0.450 4.990 4.340 0.334 0.000 0.269 154 L C -0.039 176.885 176.870 0.090 0.000 1.012 154 L CA -1.015 53.813 54.840 -0.019 0.000 0.815 154 L CB 2.028 43.969 42.059 -0.196 0.000 1.295 154 L HN -0.112 nan 8.230 nan 0.000 0.438 155 T N -1.123 113.474 114.554 0.072 0.000 2.943 155 T HA 0.148 4.698 4.350 0.334 0.000 0.284 155 T C 0.842 175.680 174.700 0.230 0.000 1.015 155 T CA -0.791 61.379 62.100 0.117 0.000 1.042 155 T CB 2.067 70.978 68.868 0.072 0.000 1.055 155 T HN 0.609 nan 8.240 nan 0.000 0.500 156 K N 0.794 121.315 120.400 0.202 0.000 2.173 156 K HA -0.218 4.303 4.320 0.334 0.000 0.207 156 K C 0.865 177.610 176.600 0.241 0.000 1.046 156 K CA 2.030 58.443 56.287 0.212 0.000 0.929 156 K CB -0.103 32.443 32.500 0.076 0.000 0.720 156 K HN 0.589 nan 8.250 nan 0.000 0.453 157 D N -0.199 120.295 120.400 0.156 0.000 2.348 157 D HA -0.008 4.832 4.640 0.334 0.000 0.211 157 D C 1.523 177.886 176.300 0.106 0.000 0.998 157 D CA 0.714 54.788 54.000 0.123 0.000 0.873 157 D CB -0.010 40.830 40.800 0.066 0.000 0.925 157 D HN 0.305 nan 8.370 nan 0.000 0.524 158 A N 0.300 123.169 122.820 0.082 0.000 2.067 158 A HA -0.074 4.446 4.320 0.334 0.000 0.219 158 A C 1.708 179.220 177.584 -0.119 0.000 1.158 158 A CA 0.362 52.365 52.037 -0.057 0.000 0.661 158 A CB -1.031 17.883 19.000 -0.143 0.000 0.801 158 A HN 0.218 nan 8.150 nan 0.000 0.452 159 W N 0.966 122.263 121.300 -0.004 0.000 2.364 159 W HA -0.124 4.740 4.660 0.339 0.000 0.281 159 W C 1.895 178.407 176.519 -0.012 0.000 1.219 159 W CA 1.122 58.466 57.345 -0.001 0.000 1.220 159 W CB -0.351 29.114 29.460 0.008 0.000 1.127 159 W HN 0.405 nan 8.180 nan 0.000 0.556 160 N N 0.105 118.903 118.700 0.163 0.000 2.443 160 N HA -0.150 4.791 4.740 0.334 0.000 0.184 160 N C 1.066 176.578 175.510 0.003 0.000 1.037 160 N CA 1.111 54.210 53.050 0.082 0.000 0.896 160 N CB -0.237 38.278 38.487 0.048 0.000 0.959 160 N HN 0.497 nan 8.380 nan 0.000 0.442 161 Q N 0.124 119.893 119.800 -0.052 0.000 2.247 161 Q HA 0.193 4.734 4.340 0.334 0.000 0.211 161 Q C -0.148 175.758 176.000 -0.157 0.000 0.861 161 Q CA -0.044 55.678 55.803 -0.136 0.000 0.949 161 Q CB 1.225 29.882 28.738 -0.134 0.000 1.115 161 Q HN 0.009 nan 8.270 nan 0.000 0.507 162 V N 1.218 121.065 119.914 -0.111 0.000 2.567 162 V HA 0.326 4.647 4.120 0.334 0.000 0.289 162 V C -0.083 176.013 176.094 0.003 0.000 1.049 162 V CA -0.535 61.688 62.300 -0.128 0.000 0.969 162 V CB 1.748 33.360 31.823 -0.350 0.000 0.995 162 V HN -0.122 nan 8.190 nan 0.000 0.471 163 V N 5.429 125.352 119.914 0.016 0.000 2.760 163 V HA 0.490 4.810 4.120 0.334 0.000 0.309 163 V C -0.485 175.651 176.094 0.070 0.000 1.077 163 V CA -0.575 61.776 62.300 0.086 0.000 0.910 163 V CB 1.996 33.904 31.823 0.140 0.000 1.008 163 V HN 0.646 nan 8.190 nan 0.000 0.424 164 L N 3.525 124.794 121.223 0.078 0.000 2.309 164 L HA 0.875 5.415 4.340 0.334 0.000 0.282 164 L C 0.237 177.124 176.870 0.029 0.000 1.036 164 L CA -0.543 54.323 54.840 0.043 0.000 0.806 164 L CB 1.698 43.781 42.059 0.040 0.000 1.220 164 L HN 0.751 nan 8.230 nan 0.000 0.429 165 A N 2.731 125.563 122.820 0.020 0.000 2.310 165 A HA 0.441 4.962 4.320 0.334 0.000 0.304 165 A C -1.367 176.226 177.584 0.014 0.000 1.231 165 A CA -0.380 51.666 52.037 0.015 0.000 0.799 165 A CB 0.533 19.535 19.000 0.004 0.000 1.162 165 A HN 0.556 nan 8.150 nan 0.000 0.486 166 Y N 2.177 122.413 120.300 -0.106 0.000 2.425 166 Y HA 0.460 5.211 4.550 0.334 0.000 0.347 166 Y C -0.239 175.562 175.900 -0.164 0.000 0.976 166 Y CA -0.691 57.349 58.100 -0.100 0.000 1.190 166 Y CB 0.691 39.148 38.460 -0.005 0.000 1.136 166 Y HN 0.659 nan 8.280 nan 0.000 0.517 167 E N 9.131 128.963 120.200 -0.613 0.000 2.255 167 E HA 0.250 4.800 4.350 0.334 0.000 0.245 167 E C -2.692 173.382 176.600 -0.877 0.000 0.909 167 E CA -2.337 53.585 56.400 -0.797 0.000 0.747 167 E CB 1.144 30.537 29.700 -0.512 0.000 1.215 167 E HN 0.472 nan 8.360 nan 0.000 0.424 168 P HA -0.058 nan 4.420 nan 0.000 0.262 168 P C 1.189 177.976 177.300 -0.854 0.000 1.199 168 P CA 0.084 62.555 63.100 -1.049 0.000 0.763 168 P CB 0.952 31.660 31.700 -1.654 0.000 0.790 169 V N 4.293 123.926 119.914 -0.469 0.000 2.370 169 V HA -0.227 4.093 4.120 0.334 0.000 0.252 169 V C 2.077 178.084 176.094 -0.146 0.000 1.068 169 V CA 2.090 64.244 62.300 -0.243 0.000 1.061 169 V CB -1.336 30.436 31.823 -0.085 0.000 0.656 169 V HN 0.715 nan 8.190 nan 0.000 0.455 170 W N 0.163 121.455 121.300 -0.013 0.000 2.611 170 W HA 0.189 5.051 4.660 0.337 0.000 0.251 170 W C 1.835 178.367 176.519 0.021 0.000 1.265 170 W CA 0.784 58.136 57.345 0.011 0.000 1.295 170 W CB -0.721 28.754 29.460 0.026 0.000 1.129 170 W HN 0.328 nan 8.180 nan 0.000 0.630 171 A N 0.899 123.559 122.820 -0.266 0.000 2.303 171 A HA 0.258 4.778 4.320 0.334 0.000 0.217 171 A C 0.818 178.350 177.584 -0.087 0.000 1.205 171 A CA -0.245 51.724 52.037 -0.114 0.000 0.875 171 A CB -0.455 18.361 19.000 -0.307 0.000 0.910 171 A HN 0.170 nan 8.150 nan 0.000 0.501 172 I N 0.603 121.097 120.570 -0.126 0.000 2.379 172 I HA 0.336 4.706 4.170 0.334 0.000 0.290 172 I C 1.501 177.632 176.117 0.023 0.000 1.063 172 I CA 0.694 61.955 61.300 -0.064 0.000 1.351 172 I CB 0.415 38.369 38.000 -0.077 0.000 1.410 172 I HN 0.388 nan 8.210 nan 0.000 0.505 173 G N 4.267 113.092 108.800 0.042 0.000 2.166 173 G HA2 -0.355 3.806 3.960 0.334 0.000 0.260 173 G HA3 -0.355 3.806 3.960 0.334 0.000 0.260 173 G C 0.851 175.791 174.900 0.067 0.000 0.986 173 G CA 0.915 46.050 45.100 0.059 0.000 0.683 173 G HN 0.740 nan 8.290 nan 0.000 0.527 174 T N -3.497 111.104 114.554 0.078 0.000 3.051 174 T HA 0.429 4.980 4.350 0.334 0.000 0.255 174 T C 2.469 177.228 174.700 0.098 0.000 1.085 174 T CA 1.673 63.832 62.100 0.097 0.000 1.109 174 T CB 0.357 69.307 68.868 0.135 0.000 0.921 174 T HN 2.111 nan 8.240 nan 0.000 0.488 175 G N 1.583 110.443 108.800 0.099 0.000 2.195 175 G HA2 -0.236 3.924 3.960 0.334 0.000 0.246 175 G HA3 -0.236 3.924 3.960 0.334 0.000 0.246 175 G C 0.191 175.162 174.900 0.119 0.000 0.984 175 G CA 0.075 45.231 45.100 0.094 0.000 0.633 175 G HN 0.588 nan 8.290 nan 0.000 0.525 176 K N 1.143 121.639 120.400 0.159 0.000 2.403 176 K HA 0.547 5.067 4.320 0.334 0.000 0.235 176 K C 0.554 177.340 176.600 0.309 0.000 1.142 176 K CA -0.453 55.968 56.287 0.224 0.000 1.114 176 K CB 1.615 34.265 32.500 0.250 0.000 1.777 176 K HN 0.159 nan 8.250 nan 0.000 0.424 177 V N 1.813 121.871 119.914 0.240 0.000 2.901 177 V HA 0.033 4.353 4.120 0.334 0.000 0.307 177 V C 0.256 176.528 176.094 0.296 0.000 1.084 177 V CA -0.018 62.434 62.300 0.252 0.000 1.184 177 V CB 0.747 32.672 31.823 0.170 0.000 0.941 177 V HN 0.705 nan 8.190 nan 0.000 0.493 178 A N 4.682 127.634 122.820 0.220 0.000 2.401 178 A HA 0.560 5.081 4.320 0.334 0.000 0.259 178 A C 0.596 178.204 177.584 0.040 0.000 1.103 178 A CA 0.181 52.373 52.037 0.259 0.000 0.789 178 A CB 0.156 19.243 19.000 0.145 0.000 1.035 178 A HN 1.178 nan 8.150 nan 0.000 0.491 179 T N 0.840 115.448 114.554 0.090 0.000 2.855 179 T HA 0.248 4.798 4.350 0.334 0.000 0.314 179 T C -1.822 172.848 174.700 -0.050 0.000 1.077 179 T CA -0.743 61.366 62.100 0.016 0.000 1.095 179 T CB 0.191 69.079 68.868 0.035 0.000 0.987 179 T HN 0.379 nan 8.240 nan 0.000 0.546 180 P HA -0.080 nan 4.420 nan 0.000 0.217 180 P C 1.253 178.511 177.300 -0.070 0.000 1.148 180 P CA 1.022 64.063 63.100 -0.098 0.000 0.828 180 P CB 0.053 31.720 31.700 -0.055 0.000 0.783 181 E N -0.584 119.600 120.200 -0.027 0.000 2.072 181 E HA -0.167 4.383 4.350 0.334 0.000 0.191 181 E C 2.192 178.804 176.600 0.020 0.000 0.985 181 E CA 1.140 57.536 56.400 -0.008 0.000 0.801 181 E CB -0.740 28.963 29.700 0.006 0.000 0.750 181 E HN 0.354 nan 8.360 nan 0.000 0.452 182 Q N 0.040 119.873 119.800 0.056 0.000 2.050 182 Q HA -0.140 4.401 4.340 0.334 0.000 0.202 182 Q C 2.238 178.324 176.000 0.144 0.000 0.980 182 Q CA 1.473 57.355 55.803 0.132 0.000 0.840 182 Q CB -0.288 28.595 28.738 0.242 0.000 0.898 182 Q HN 0.309 nan 8.270 nan 0.000 0.424 183 A N 1.000 123.862 122.820 0.071 0.000 1.859 183 A HA -0.346 4.174 4.320 0.334 0.000 0.217 183 A C 2.077 179.650 177.584 -0.019 0.000 1.198 183 A CA 2.051 54.120 52.037 0.053 0.000 0.629 183 A CB -0.936 17.902 19.000 -0.269 0.000 0.830 183 A HN 0.346 nan 8.150 nan 0.000 0.446 184 Q N 0.621 120.356 119.800 -0.109 0.000 2.152 184 Q HA -0.247 4.293 4.340 0.334 0.000 0.206 184 Q C 1.841 177.844 176.000 0.005 0.000 0.985 184 Q CA 2.618 58.368 55.803 -0.087 0.000 0.863 184 Q CB -0.547 28.147 28.738 -0.074 0.000 0.904 184 Q HN 0.867 nan 8.270 nan 0.000 0.422 185 E N -1.415 118.800 120.200 0.025 0.000 2.150 185 E HA -0.122 4.429 4.350 0.334 0.000 0.193 185 E C 1.780 178.393 176.600 0.021 0.000 0.985 185 E CA 1.440 57.857 56.400 0.028 0.000 0.814 185 E CB -0.258 29.461 29.700 0.032 0.000 0.752 185 E HN 0.246 nan 8.360 nan 0.000 0.466 186 V N 1.523 121.451 119.914 0.024 0.000 2.591 186 V HA -0.165 4.155 4.120 0.334 0.000 0.249 186 V C 2.175 178.252 176.094 -0.027 0.000 1.053 186 V CA 1.596 63.835 62.300 -0.100 0.000 1.068 186 V CB -0.794 30.759 31.823 -0.449 0.000 0.689 186 V HN 0.385 nan 8.190 nan 0.000 0.462 187 H N -0.745 118.270 119.070 -0.092 0.000 2.387 187 H HA -0.138 4.619 4.556 0.334 0.000 0.299 187 H C 2.266 177.574 175.328 -0.034 0.000 1.090 187 H CA 1.662 57.681 56.048 -0.048 0.000 1.332 187 H CB 0.212 29.972 29.762 -0.004 0.000 1.386 187 H HN 0.294 nan 8.280 nan 0.000 0.516 188 L N 0.875 122.154 121.223 0.092 0.000 2.056 188 L HA -0.126 4.414 4.340 0.334 0.000 0.207 188 L C 2.398 179.286 176.870 0.029 0.000 1.078 188 L CA 1.085 55.952 54.840 0.044 0.000 0.749 188 L CB -0.509 41.567 42.059 0.027 0.000 0.901 188 L HN 0.141 nan 8.230 nan 0.000 0.433 189 L N -1.373 119.859 121.223 0.016 0.000 2.083 189 L HA -0.204 4.336 4.340 0.334 0.000 0.209 189 L C 2.271 179.168 176.870 0.045 0.000 1.083 189 L CA 1.488 56.341 54.840 0.022 0.000 0.752 189 L CB -0.228 41.824 42.059 -0.011 0.000 0.899 189 L HN 0.275 nan 8.230 nan 0.000 0.433 190 L N -0.959 120.262 121.223 -0.003 0.000 2.027 190 L HA -0.198 4.343 4.340 0.334 0.000 0.206 190 L C 2.787 179.708 176.870 0.085 0.000 1.074 190 L CA 1.313 56.162 54.840 0.014 0.000 0.745 190 L CB -0.458 41.552 42.059 -0.082 0.000 0.898 190 L HN 0.233 nan 8.230 nan 0.000 0.433 191 R N 0.050 120.571 120.500 0.036 0.000 2.096 191 R HA -0.203 4.337 4.340 0.334 0.000 0.240 191 R C 2.452 178.767 176.300 0.025 0.000 1.139 191 R CA 1.454 57.568 56.100 0.023 0.000 0.952 191 R CB -0.028 30.282 30.300 0.016 0.000 0.854 191 R HN 0.108 nan 8.270 nan 0.000 0.436 192 K N -0.330 120.096 120.400 0.043 0.000 2.032 192 K HA -0.218 4.302 4.320 0.334 0.000 0.209 192 K C 1.760 178.385 176.600 0.041 0.000 1.048 192 K CA 1.613 57.919 56.287 0.031 0.000 0.927 192 K CB -0.534 31.987 32.500 0.035 0.000 0.712 192 K HN 0.303 nan 8.250 nan 0.000 0.441 193 W N 1.266 122.518 121.300 -0.080 0.000 2.332 193 W HA -0.250 4.611 4.660 0.335 0.000 0.321 193 W C 2.024 178.461 176.519 -0.135 0.000 1.219 193 W CA 1.685 58.978 57.345 -0.087 0.000 1.277 193 W CB -0.556 28.861 29.460 -0.071 0.000 1.161 193 W HN -0.198 nan 8.180 nan 0.000 0.476 194 V N -0.029 119.967 119.914 0.137 0.000 2.392 194 V HA -0.353 3.967 4.120 0.334 0.000 0.249 194 V C 2.438 178.367 176.094 -0.276 0.000 1.059 194 V CA 2.160 64.367 62.300 -0.156 0.000 1.051 194 V CB -1.517 30.201 31.823 -0.174 0.000 0.658 194 V HN 0.348 nan 8.190 nan 0.000 0.455 195 S N -0.498 115.100 115.700 -0.170 0.000 2.370 195 S HA -0.247 4.424 4.470 0.334 0.000 0.226 195 S C 1.955 176.432 174.600 -0.204 0.000 1.033 195 S CA 2.033 60.132 58.200 -0.168 0.000 1.011 195 S CB -0.215 62.925 63.200 -0.101 0.000 0.852 195 S HN 0.753 nan 8.310 nan 0.000 0.457 196 E N 0.265 120.322 120.200 -0.238 0.000 2.230 196 E HA 0.051 4.601 4.350 0.334 0.000 0.192 196 E C 1.662 178.052 176.600 -0.350 0.000 0.987 196 E CA 0.623 56.869 56.400 -0.256 0.000 0.841 196 E CB -0.040 29.508 29.700 -0.254 0.000 0.783 196 E HN 0.596 nan 8.360 nan 0.000 0.481 197 N N 0.075 118.471 118.700 -0.506 0.000 2.356 197 N HA 0.040 4.981 4.740 0.334 0.000 0.178 197 N C 1.324 176.585 175.510 -0.415 0.000 1.075 197 N CA 0.558 53.275 53.050 -0.556 0.000 0.889 197 N CB 0.845 38.789 38.487 -0.905 0.000 0.999 197 N HN 0.148 nan 8.380 nan 0.000 0.464 198 I N -0.854 119.472 120.570 -0.407 0.000 4.124 198 I HA 0.282 4.653 4.170 0.334 0.000 0.311 198 I C 0.880 176.839 176.117 -0.264 0.000 1.259 198 I CA 0.351 61.430 61.300 -0.368 0.000 1.315 198 I CB 0.335 37.962 38.000 -0.622 0.000 1.223 198 I HN -0.105 nan 8.210 nan 0.000 0.441 199 G N 1.182 109.833 108.800 -0.249 0.000 2.343 199 G HA2 0.115 4.275 3.960 0.334 0.000 0.298 199 G HA3 0.115 4.275 3.960 0.334 0.000 0.298 199 G C 0.463 175.269 174.900 -0.157 0.000 1.644 199 G CA 0.076 45.074 45.100 -0.170 0.000 0.958 199 G HN 0.068 nan 8.290 nan 0.000 0.702 200 T N -1.205 113.280 114.554 -0.114 0.000 2.708 200 T HA -0.121 4.430 4.350 0.334 0.000 0.266 200 T C 2.061 176.715 174.700 -0.077 0.000 1.037 200 T CA 2.381 64.427 62.100 -0.090 0.000 1.146 200 T CB -0.444 68.383 68.868 -0.068 0.000 0.865 200 T HN 0.780 nan 8.240 nan 0.000 0.435 201 D N 1.802 122.163 120.400 -0.066 0.000 2.149 201 D HA -0.151 4.689 4.640 0.334 0.000 0.194 201 D C 2.134 178.406 176.300 -0.045 0.000 1.001 201 D CA 1.308 55.281 54.000 -0.046 0.000 0.849 201 D CB -0.962 39.816 40.800 -0.037 0.000 0.939 201 D HN 0.441 nan 8.370 nan 0.000 0.449 202 V N 1.741 121.607 119.914 -0.080 0.000 2.270 202 V HA -0.176 4.144 4.120 0.334 0.000 0.245 202 V C 2.998 179.044 176.094 -0.080 0.000 1.043 202 V CA 1.985 64.231 62.300 -0.089 0.000 1.014 202 V CB -1.041 30.651 31.823 -0.218 0.000 0.645 202 V HN 0.416 nan 8.190 nan 0.000 0.447 203 A N -0.099 122.651 122.820 -0.117 0.000 2.024 203 A HA -0.137 4.383 4.320 0.334 0.000 0.220 203 A C 2.287 179.855 177.584 -0.025 0.000 1.164 203 A CA 2.058 54.048 52.037 -0.077 0.000 0.643 203 A CB -0.618 18.331 19.000 -0.084 0.000 0.806 203 A HN 0.607 nan 8.150 nan 0.000 0.451 204 A N -0.825 121.981 122.820 -0.023 0.000 2.119 204 A HA 0.014 4.534 4.320 0.334 0.000 0.216 204 A C 1.931 179.526 177.584 0.019 0.000 1.152 204 A CA 1.227 53.262 52.037 -0.003 0.000 0.708 204 A CB -0.089 18.906 19.000 -0.009 0.000 0.805 204 A HN 0.436 nan 8.150 nan 0.000 0.460 205 K N -1.015 119.402 120.400 0.028 0.000 2.354 205 K HA 0.197 4.717 4.320 0.334 0.000 0.194 205 K C -0.060 176.583 176.600 0.072 0.000 1.038 205 K CA -0.369 55.947 56.287 0.049 0.000 1.052 205 K CB -0.138 32.392 32.500 0.051 0.000 0.861 205 K HN 0.381 nan 8.250 nan 0.000 0.535 206 L N 2.711 123.979 121.223 0.075 0.000 2.513 206 L HA 0.030 4.571 4.340 0.334 0.000 0.272 206 L C -0.204 176.724 176.870 0.097 0.000 1.187 206 L CA 0.352 55.258 54.840 0.111 0.000 0.895 206 L CB 0.142 42.268 42.059 0.113 0.000 1.147 206 L HN -0.114 nan 8.230 nan 0.000 0.483 207 R N 5.084 125.651 120.500 0.112 0.000 2.349 207 R HA 0.638 5.178 4.340 0.334 0.000 0.299 207 R C -0.900 175.457 176.300 0.094 0.000 1.027 207 R CA -0.045 56.121 56.100 0.110 0.000 0.958 207 R CB 0.841 31.220 30.300 0.131 0.000 1.047 207 R HN 0.654 nan 8.270 nan 0.000 0.468 208 I N 5.234 125.850 120.570 0.077 0.000 2.468 208 I HA 0.271 4.642 4.170 0.334 0.000 0.284 208 I C -0.713 175.459 176.117 0.092 0.000 1.038 208 I CA -0.501 60.796 61.300 -0.005 0.000 1.083 208 I CB 1.155 39.044 38.000 -0.186 0.000 1.223 208 I HN 0.299 nan 8.210 nan 0.000 0.443 209 L N 5.170 126.453 121.223 0.101 0.000 2.387 209 L HA 0.505 5.046 4.340 0.334 0.000 0.266 209 L C -0.732 176.303 176.870 0.276 0.000 1.059 209 L CA -0.982 53.955 54.840 0.161 0.000 0.801 209 L CB 0.980 43.096 42.059 0.094 0.000 1.223 209 L HN 0.416 nan 8.230 nan 0.000 0.456 210 Y N -0.219 120.158 120.300 0.128 0.000 2.420 210 Y HA 0.760 5.512 4.550 0.338 0.000 0.334 210 Y C -0.082 175.898 175.900 0.135 0.000 1.094 210 Y CA -0.685 57.514 58.100 0.164 0.000 1.126 210 Y CB 2.000 40.504 38.460 0.073 0.000 1.217 210 Y HN 0.547 nan 8.280 nan 0.000 0.462 211 G N 0.822 108.960 108.800 -1.103 0.000 2.718 211 G HA2 0.552 4.712 3.960 0.334 0.000 0.295 211 G HA3 0.552 4.712 3.960 0.334 0.000 0.295 211 G C -0.911 173.346 174.900 -1.072 0.000 1.421 211 G CA -0.576 44.111 45.100 -0.688 0.000 0.902 211 G HN 1.460 nan 8.290 nan 0.000 0.501 212 G N -0.519 107.998 108.800 -0.472 0.000 2.648 212 G HA2 0.421 4.582 3.960 0.334 0.000 0.317 212 G HA3 0.421 4.582 3.960 0.334 0.000 0.317 212 G C 0.418 175.336 174.900 0.030 0.000 1.216 212 G CA 0.286 45.220 45.100 -0.277 0.000 1.210 212 G HN 1.900 nan 8.290 nan 0.000 0.583 213 S N -1.789 113.947 115.700 0.060 0.000 3.445 213 S HA -0.235 4.436 4.470 0.334 0.000 0.319 213 S C 1.070 175.767 174.600 0.161 0.000 1.209 213 S CA 0.965 59.234 58.200 0.116 0.000 0.934 213 S CB -1.254 62.023 63.200 0.127 0.000 0.999 213 S HN 1.754 nan 8.310 nan 0.000 0.582 214 V N 3.391 123.425 119.914 0.199 0.000 2.572 214 V HA 0.279 4.599 4.120 0.334 0.000 0.291 214 V C 0.810 176.953 176.094 0.082 0.000 1.039 214 V CA 0.231 62.653 62.300 0.203 0.000 1.055 214 V CB 0.675 32.662 31.823 0.272 0.000 0.969 214 V HN 0.697 nan 8.190 nan 0.000 0.482 215 N N 3.880 122.598 118.700 0.030 0.000 3.038 215 N HA 0.569 5.509 4.740 0.334 0.000 0.307 215 N C 0.759 176.234 175.510 -0.059 0.000 1.441 215 N CA -0.288 52.765 53.050 0.006 0.000 0.772 215 N CB 2.189 40.697 38.487 0.035 0.000 1.651 215 N HN 0.414 nan 8.380 nan 0.000 0.593 216 A N -0.300 122.498 122.820 -0.037 0.000 2.015 216 A HA 0.091 4.611 4.320 0.334 0.000 0.219 216 A C 2.010 179.566 177.584 -0.047 0.000 1.163 216 A CA 1.657 53.657 52.037 -0.062 0.000 0.646 216 A CB -0.961 18.021 19.000 -0.031 0.000 0.806 216 A HN 0.762 nan 8.150 nan 0.000 0.448 217 A N 0.578 123.386 122.820 -0.020 0.000 2.123 217 A HA -0.004 4.517 4.320 0.334 0.000 0.214 217 A C 1.560 179.144 177.584 -0.001 0.000 1.152 217 A CA 1.381 53.414 52.037 -0.007 0.000 0.728 217 A CB -0.363 18.640 19.000 0.005 0.000 0.814 217 A HN 0.718 nan 8.150 nan 0.000 0.464 218 N N -0.896 117.804 118.700 -0.001 0.000 2.273 218 N HA 0.260 5.200 4.740 0.334 0.000 0.192 218 N C 1.371 176.905 175.510 0.041 0.000 1.132 218 N CA 0.892 53.957 53.050 0.024 0.000 0.887 218 N CB -0.426 38.087 38.487 0.043 0.000 1.048 218 N HN 0.149 nan 8.380 nan 0.000 0.490 219 A N 1.177 123.967 122.820 -0.051 0.000 1.892 219 A HA -0.018 4.503 4.320 0.334 0.000 0.218 219 A C 2.443 180.122 177.584 0.159 0.000 1.188 219 A CA 2.327 54.272 52.037 -0.154 0.000 0.631 219 A CB -1.356 17.335 19.000 -0.515 0.000 0.822 219 A HN 0.458 nan 8.150 nan 0.000 0.447 220 A N -0.371 122.497 122.820 0.079 0.000 1.873 220 A HA -0.191 4.329 4.320 0.334 0.000 0.218 220 A C 2.454 180.132 177.584 0.156 0.000 1.193 220 A CA 3.073 55.185 52.037 0.125 0.000 0.629 220 A CB -1.669 17.363 19.000 0.053 0.000 0.826 220 A HN 0.766 nan 8.150 nan 0.000 0.447 221 T N -0.736 113.879 114.554 0.103 0.000 2.746 221 T HA -0.106 4.444 4.350 0.334 0.000 0.267 221 T C 1.849 176.604 174.700 0.092 0.000 1.039 221 T CA 1.419 63.565 62.100 0.076 0.000 1.142 221 T CB -0.617 68.276 68.868 0.041 0.000 0.866 221 T HN 0.292 nan 8.240 nan 0.000 0.444 222 L N -0.664 120.650 121.223 0.152 0.000 1.989 222 L HA -0.101 4.439 4.340 0.334 0.000 0.211 222 L C 2.627 179.584 176.870 0.145 0.000 1.071 222 L CA 1.886 56.818 54.840 0.153 0.000 0.749 222 L CB -0.683 41.603 42.059 0.379 0.000 0.890 222 L HN 0.173 nan 8.230 nan 0.000 0.431 223 Y N 0.526 120.944 120.300 0.196 0.000 2.207 223 Y HA -0.305 4.445 4.550 0.333 0.000 0.287 223 Y C 2.459 178.379 175.900 0.033 0.000 1.156 223 Y CA 1.158 59.323 58.100 0.109 0.000 1.182 223 Y CB -0.387 38.204 38.460 0.219 0.000 0.979 223 Y HN 0.165 nan 8.280 nan 0.000 0.521 224 A N 0.188 123.041 122.820 0.054 0.000 2.139 224 A HA -0.150 4.371 4.320 0.334 0.000 0.221 224 A C 1.294 178.799 177.584 -0.132 0.000 1.159 224 A CA 0.893 52.904 52.037 -0.045 0.000 0.662 224 A CB -0.538 18.472 19.000 0.016 0.000 0.796 224 A HN 0.171 nan 8.150 nan 0.000 0.463 225 K N -0.011 120.295 120.400 -0.156 0.000 2.326 225 K HA 0.146 4.667 4.320 0.334 0.000 0.275 225 K C -1.801 174.675 176.600 -0.207 0.000 1.018 225 K CA -1.676 54.518 56.287 -0.154 0.000 0.962 225 K CB 0.546 32.957 32.500 -0.149 0.000 0.953 225 K HN 0.115 nan 8.250 nan 0.000 0.475 226 P HA -0.084 nan 4.420 nan 0.000 0.223 226 P C -0.331 176.910 177.300 -0.098 0.000 1.151 226 P CA 1.258 64.287 63.100 -0.120 0.000 0.787 226 P CB 0.332 31.991 31.700 -0.069 0.000 0.788 227 D N -0.871 119.486 120.400 -0.071 0.000 2.462 227 D HA 0.211 5.051 4.640 0.334 0.000 0.221 227 D C 0.275 176.636 176.300 0.102 0.000 1.173 227 D CA -0.020 53.991 54.000 0.018 0.000 0.831 227 D CB 0.101 40.943 40.800 0.069 0.000 1.001 227 D HN 0.179 nan 8.370 nan 0.000 0.499 228 I N 1.238 121.754 120.570 -0.091 0.000 2.307 228 I HA 0.201 4.572 4.170 0.334 0.000 0.289 228 I C 0.111 176.151 176.117 -0.129 0.000 1.021 228 I CA -0.302 60.911 61.300 -0.144 0.000 1.224 228 I CB 1.177 38.967 38.000 -0.350 0.000 1.376 228 I HN -0.095 nan 8.210 nan 0.000 0.470 229 N N 4.527 123.254 118.700 0.044 0.000 2.251 229 N HA 0.368 5.309 4.740 0.334 0.000 0.217 229 N C 0.374 175.975 175.510 0.152 0.000 1.124 229 N CA -0.228 52.896 53.050 0.124 0.000 0.843 229 N CB 0.981 39.543 38.487 0.125 0.000 1.024 229 N HN 0.835 nan 8.380 nan 0.000 0.501 230 G N -0.248 108.478 108.800 -0.123 0.000 2.320 230 G HA2 0.174 4.334 3.960 0.334 0.000 0.274 230 G HA3 0.174 4.334 3.960 0.334 0.000 0.274 230 G C -1.883 172.575 174.900 -0.737 0.000 1.324 230 G CA -1.036 43.883 45.100 -0.302 0.000 0.957 230 G HN 0.028 nan 8.290 nan 0.000 0.481 231 F N -1.179 118.872 119.950 0.169 0.000 2.643 231 F HA 0.789 5.515 4.527 0.332 0.000 0.314 231 F C -0.469 175.401 175.800 0.117 0.000 1.096 231 F CA -0.931 57.166 58.000 0.161 0.000 0.953 231 F CB 2.222 41.321 39.000 0.165 0.000 1.345 231 F HN 0.509 nan 8.300 nan 0.000 0.468 232 L N 2.644 124.038 121.223 0.286 0.000 2.342 232 L HA 0.794 5.334 4.340 0.334 0.000 0.276 232 L C -1.387 175.582 176.870 0.165 0.000 0.997 232 L CA -0.599 54.342 54.840 0.168 0.000 0.838 232 L CB 1.258 43.362 42.059 0.075 0.000 1.224 232 L HN 0.383 nan 8.230 nan 0.000 0.416 233 V N 5.213 125.239 119.914 0.187 0.000 2.495 233 V HA 0.764 5.084 4.120 0.334 0.000 0.298 233 V C 0.622 176.776 176.094 0.100 0.000 1.031 233 V CA 0.091 62.491 62.300 0.167 0.000 0.871 233 V CB 0.988 32.980 31.823 0.282 0.000 0.988 233 V HN 0.833 nan 8.190 nan 0.000 0.432 234 G N 2.698 111.554 108.800 0.092 0.000 2.543 234 G HA2 0.299 4.459 3.960 0.334 0.000 0.221 234 G HA3 0.299 4.459 3.960 0.334 0.000 0.221 234 G C 1.384 176.333 174.900 0.081 0.000 1.902 234 G CA 0.630 45.779 45.100 0.082 0.000 0.838 234 G HN 0.916 nan 8.290 nan 0.000 0.650 235 G N 1.015 109.855 108.800 0.065 0.000 2.469 235 G HA2 0.018 4.179 3.960 0.334 0.000 0.219 235 G HA3 0.018 4.179 3.960 0.334 0.000 0.219 235 G C 1.868 176.797 174.900 0.049 0.000 1.150 235 G CA 1.802 46.931 45.100 0.048 0.000 0.763 235 G HN 0.831 nan 8.290 nan 0.000 0.561 236 A N 0.749 123.618 122.820 0.081 0.000 2.206 236 A HA 0.220 4.741 4.320 0.334 0.000 0.211 236 A C 2.467 180.137 177.584 0.143 0.000 1.158 236 A CA 1.740 53.843 52.037 0.109 0.000 0.761 236 A CB -0.307 18.771 19.000 0.130 0.000 0.801 236 A HN 0.670 nan 8.150 nan 0.000 0.473 237 S N -0.728 115.022 115.700 0.083 0.000 2.558 237 S HA 0.189 4.859 4.470 0.334 0.000 0.217 237 S C 1.117 175.746 174.600 0.047 0.000 0.975 237 S CA 0.109 58.296 58.200 -0.022 0.000 0.912 237 S CB -0.340 62.778 63.200 -0.138 0.000 0.776 237 S HN 0.430 nan 8.310 nan 0.000 0.526 238 L N 0.880 122.070 121.223 -0.055 0.000 2.653 238 L HA 0.348 4.888 4.340 0.334 0.000 0.232 238 L C 0.149 176.921 176.870 -0.163 0.000 1.169 238 L CA 0.165 54.842 54.840 -0.272 0.000 0.951 238 L CB -0.327 41.583 42.059 -0.249 0.000 1.181 238 L HN 0.267 nan 8.230 nan 0.000 0.460 239 K N -0.787 119.618 120.400 0.008 0.000 2.482 239 K HA 0.375 4.896 4.320 0.334 0.000 0.257 239 K C -2.166 174.555 176.600 0.202 0.000 0.969 239 K CA -1.841 54.477 56.287 0.052 0.000 0.842 239 K CB 1.645 34.175 32.500 0.050 0.000 1.359 239 K HN -0.421 nan 8.250 nan 0.000 0.441 240 P HA -0.140 nan 4.420 nan 0.000 0.221 240 P C 0.370 177.790 177.300 0.201 0.000 1.145 240 P CA 1.218 64.429 63.100 0.186 0.000 0.795 240 P CB 0.299 32.038 31.700 0.065 0.000 0.775 241 E N -1.940 118.353 120.200 0.155 0.000 2.333 241 E HA -0.154 4.396 4.350 0.334 0.000 0.198 241 E C 1.405 178.102 176.600 0.161 0.000 1.007 241 E CA 0.472 56.938 56.400 0.111 0.000 0.845 241 E CB -1.119 28.627 29.700 0.077 0.000 0.766 241 E HN 0.227 nan 8.360 nan 0.000 0.507 242 F N 1.609 121.624 119.950 0.108 0.000 2.154 242 F HA -0.247 4.483 4.527 0.339 0.000 0.301 242 F C 1.751 177.581 175.800 0.050 0.000 1.087 242 F CA 1.512 59.557 58.000 0.074 0.000 1.274 242 F CB -0.030 39.036 39.000 0.110 0.000 1.009 242 F HN -0.064 nan 8.300 nan 0.000 0.485 243 R N -0.141 120.431 120.500 0.120 0.000 2.103 243 R HA -0.212 4.329 4.340 0.334 0.000 0.242 243 R C 1.818 178.144 176.300 0.043 0.000 1.142 243 R CA 1.758 57.925 56.100 0.112 0.000 0.960 243 R CB -0.757 29.368 30.300 -0.292 0.000 0.858 243 R HN 0.327 nan 8.270 nan 0.000 0.439 244 D N 0.198 120.568 120.400 -0.049 0.000 2.347 244 D HA 0.009 4.849 4.640 0.334 0.000 0.215 244 D C 1.791 178.007 176.300 -0.139 0.000 0.976 244 D CA 0.625 54.586 54.000 -0.066 0.000 0.884 244 D CB 0.201 40.969 40.800 -0.053 0.000 0.915 244 D HN 0.253 nan 8.370 nan 0.000 0.526 245 I N 0.380 120.807 120.570 -0.238 0.000 2.277 245 I HA -0.171 4.199 4.170 0.334 0.000 0.243 245 I C 2.361 178.233 176.117 -0.408 0.000 1.094 245 I CA 0.448 61.523 61.300 -0.375 0.000 1.393 245 I CB 0.038 37.779 38.000 -0.431 0.000 1.078 245 I HN -0.097 nan 8.210 nan 0.000 0.417 246 I N 0.975 121.240 120.570 -0.508 0.000 2.118 246 I HA -0.361 4.010 4.170 0.334 0.000 0.241 246 I C 1.918 177.957 176.117 -0.130 0.000 1.070 246 I CA 1.568 62.640 61.300 -0.380 0.000 1.327 246 I CB -0.458 37.271 38.000 -0.451 0.000 1.034 246 I HN 0.244 nan 8.210 nan 0.000 0.405 247 D N 0.776 121.136 120.400 -0.068 0.000 2.311 247 D HA -0.120 4.721 4.640 0.334 0.000 0.212 247 D C 2.033 178.228 176.300 -0.174 0.000 0.972 247 D CA 1.202 55.172 54.000 -0.050 0.000 0.887 247 D CB -0.074 40.733 40.800 0.011 0.000 0.915 247 D HN 0.400 nan 8.370 nan 0.000 0.497 248 A N 0.282 123.004 122.820 -0.163 0.000 2.167 248 A HA -0.045 4.475 4.320 0.334 0.000 0.214 248 A C 1.924 179.357 177.584 -0.252 0.000 1.151 248 A CA 1.264 53.216 52.037 -0.142 0.000 0.735 248 A CB -0.396 18.538 19.000 -0.109 0.000 0.802 248 A HN 0.270 nan 8.150 nan 0.000 0.467 249 T N -2.739 111.578 114.554 -0.395 0.000 3.206 249 T HA 0.292 4.842 4.350 0.334 0.000 0.253 249 T C 0.595 174.947 174.700 -0.580 0.000 1.042 249 T CA -0.381 61.178 62.100 -0.902 0.000 0.931 249 T CB -0.163 68.417 68.868 -0.479 0.000 1.029 249 T HN 0.454 nan 8.240 nan 0.000 0.564 250 R N 0.000 120.180 120.500 -0.533 0.000 2.786 250 R HA 0.000 4.540 4.340 0.334 0.000 0.208 250 R CA 0.000 55.741 56.100 -0.598 0.000 0.921 250 R CB 0.000 29.744 30.300 -0.927 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535