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 2pjq_1_B DATA FIRST_RESID 2 DATA SEQUENCE ITETQLTAIQ TYALQKLAHD HSGHGRDHLQ RVNRLARRLA KDEGANLNLT DATA SEQUENCE LAAAWLHDVI XXXLXANPAK AHQDLIVQLN AQNVTADDQT AIFAIIDHXS DATA SEQUENCE FSKSFNGPQK LSLEGQVVQD ADRLDAIGAI GIARALYYSG HVGEKIYDPA DATA SEQUENCE IAPREHXTRE QYRHQPGTAI NHFYEKLFKL AALXNTDTAK ALAAHRTAVX DATA SEQUENCE HEFVDQFKAE WTAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.127 176.117 0.016 0.000 1.063 2 I CA 0.000 61.309 61.300 0.016 0.000 1.566 2 I CB 0.000 38.013 38.000 0.022 0.000 1.214 3 T N 0.022 114.583 114.554 0.011 0.000 2.904 3 T HA 0.268 4.618 4.350 -0.000 0.000 0.290 3 T C 0.856 175.563 174.700 0.011 0.000 1.018 3 T CA -0.375 61.731 62.100 0.010 0.000 1.075 3 T CB 2.182 71.053 68.868 0.004 0.000 0.986 3 T HN 0.674 nan 8.240 nan 0.000 0.523 4 E N 0.888 121.096 120.200 0.012 0.000 2.219 4 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 4 E C 1.990 178.592 176.600 0.004 0.000 0.998 4 E CA 1.626 58.035 56.400 0.014 0.000 0.818 4 E CB -0.521 29.186 29.700 0.013 0.000 0.741 4 E HN 0.820 nan 8.360 nan 0.000 0.477 5 T N -0.118 114.435 114.554 -0.002 0.000 2.851 5 T HA -0.083 4.267 4.350 -0.000 0.000 0.262 5 T C 1.603 176.291 174.700 -0.019 0.000 1.043 5 T CA 1.091 63.184 62.100 -0.012 0.000 1.140 5 T CB -0.084 68.778 68.868 -0.011 0.000 0.872 5 T HN 0.245 nan 8.240 nan 0.000 0.446 6 Q N 0.473 120.265 119.800 -0.014 0.000 2.119 6 Q HA 0.072 4.412 4.340 -0.000 0.000 0.201 6 Q C 2.337 178.323 176.000 -0.023 0.000 0.972 6 Q CA 0.808 56.599 55.803 -0.021 0.000 0.847 6 Q CB -0.280 28.450 28.738 -0.013 0.000 0.903 6 Q HN 0.409 nan 8.270 nan 0.000 0.433 7 L N 0.452 121.673 121.223 -0.003 0.000 1.956 7 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 7 L C 2.230 179.068 176.870 -0.054 0.000 1.073 7 L CA 1.734 56.583 54.840 0.016 0.000 0.762 7 L CB -0.599 41.496 42.059 0.060 0.000 0.889 7 L HN 0.296 nan 8.230 nan 0.000 0.433 8 T N 0.040 114.560 114.554 -0.057 0.000 2.685 8 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 8 T C 1.823 176.432 174.700 -0.151 0.000 1.034 8 T CA 1.521 63.554 62.100 -0.112 0.000 1.149 8 T CB -0.465 68.363 68.868 -0.067 0.000 0.860 8 T HN 0.576 nan 8.240 nan 0.000 0.449 9 A N 1.164 123.927 122.820 -0.096 0.000 1.883 9 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 9 A C 2.313 179.844 177.584 -0.088 0.000 1.186 9 A CA 1.581 53.572 52.037 -0.078 0.000 0.624 9 A CB -0.886 18.082 19.000 -0.054 0.000 0.822 9 A HN 0.553 nan 8.150 nan 0.000 0.444 10 I N -0.602 119.907 120.570 -0.103 0.000 2.264 10 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 10 I C 2.821 178.791 176.117 -0.246 0.000 1.111 10 I CA 1.850 63.100 61.300 -0.084 0.000 1.382 10 I CB -0.371 37.606 38.000 -0.038 0.000 1.060 10 I HN 0.563 nan 8.210 nan 0.000 0.418 11 Q N 0.605 120.066 119.800 -0.565 0.000 2.020 11 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 11 Q C 2.174 177.802 176.000 -0.619 0.000 0.982 11 Q CA 2.508 57.621 55.803 -1.149 0.000 0.838 11 Q CB -0.055 27.967 28.738 -1.195 0.000 0.899 11 Q HN 0.446 nan 8.270 nan 0.000 0.423 12 T N 0.296 114.638 114.554 -0.353 0.000 2.684 12 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 12 T C 1.444 176.062 174.700 -0.137 0.000 1.036 12 T CA 1.609 63.585 62.100 -0.205 0.000 1.148 12 T CB -0.680 68.121 68.868 -0.113 0.000 0.863 12 T HN 0.418 nan 8.240 nan 0.000 0.436 13 Y N 2.199 122.389 120.300 -0.184 0.000 2.097 13 Y HA -0.119 4.431 4.550 -0.000 0.000 0.282 13 Y C 2.566 178.400 175.900 -0.110 0.000 1.152 13 Y CA 1.079 59.106 58.100 -0.121 0.000 1.136 13 Y CB -0.977 37.425 38.460 -0.097 0.000 0.975 13 Y HN 0.191 nan 8.280 nan 0.000 0.498 14 A N 0.424 123.165 122.820 -0.131 0.000 1.849 14 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 14 A C 2.334 179.817 177.584 -0.167 0.000 1.202 14 A CA 2.254 54.218 52.037 -0.121 0.000 0.629 14 A CB -1.388 17.631 19.000 0.032 0.000 0.834 14 A HN 0.546 nan 8.150 nan 0.000 0.447 15 L N -1.273 119.843 121.223 -0.179 0.000 2.081 15 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 15 L C 2.893 179.660 176.870 -0.171 0.000 1.080 15 L CA 1.743 56.498 54.840 -0.142 0.000 0.754 15 L CB -0.573 41.391 42.059 -0.158 0.000 0.893 15 L HN 0.413 nan 8.230 nan 0.000 0.433 16 Q N -0.008 119.665 119.800 -0.211 0.000 2.016 16 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 16 Q C 2.195 178.068 176.000 -0.212 0.000 0.978 16 Q CA 1.355 57.039 55.803 -0.198 0.000 0.833 16 Q CB -0.046 28.576 28.738 -0.193 0.000 0.895 16 Q HN 0.139 nan 8.270 nan 0.000 0.427 17 K N -0.028 120.184 120.400 -0.313 0.000 2.360 17 K HA -0.046 4.274 4.320 -0.000 0.000 0.201 17 K C 1.007 177.518 176.600 -0.149 0.000 1.046 17 K CA 0.776 56.908 56.287 -0.259 0.000 0.945 17 K CB 0.052 32.319 32.500 -0.387 0.000 0.750 17 K HN 0.283 nan 8.250 nan 0.000 0.464 18 L N 0.345 121.483 121.223 -0.142 0.000 2.818 18 L HA 0.221 4.561 4.340 -0.000 0.000 0.243 18 L C 0.451 177.224 176.870 -0.162 0.000 1.185 18 L CA -0.466 54.312 54.840 -0.104 0.000 0.988 18 L CB 0.371 42.403 42.059 -0.045 0.000 1.292 18 L HN -0.127 nan 8.230 nan 0.000 0.519 19 A N -0.794 121.888 122.820 -0.231 0.000 2.371 19 A HA 0.311 4.630 4.320 -0.000 0.000 0.257 19 A C 0.445 177.721 177.584 -0.512 0.000 1.089 19 A CA -0.069 51.683 52.037 -0.475 0.000 0.794 19 A CB -0.073 18.553 19.000 -0.623 0.000 1.029 19 A HN 0.606 nan 8.150 nan 0.000 0.488 20 H N 0.102 119.058 119.070 -0.190 0.000 2.839 20 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 20 H C 0.554 175.580 175.328 -0.504 0.000 1.224 20 H CA 1.128 57.006 56.048 -0.283 0.000 1.144 20 H CB -1.716 28.055 29.762 0.015 0.000 1.372 20 H HN 0.997 nan 8.280 nan 0.000 0.408 21 D N 0.028 120.122 120.400 -0.510 0.000 2.075 21 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 21 D C 0.975 177.091 176.300 -0.306 0.000 0.985 21 D CA 1.806 55.632 54.000 -0.291 0.000 0.834 21 D CB 0.094 40.797 40.800 -0.162 0.000 0.987 21 D HN 0.574 nan 8.370 nan 0.000 0.452 22 H N -1.433 117.651 119.070 0.023 0.000 2.899 22 H HA -0.128 4.428 4.556 -0.000 0.000 0.282 22 H C 0.738 175.951 175.328 -0.191 0.000 1.198 22 H CA 1.058 57.122 56.048 0.027 0.000 1.140 22 H CB -2.311 27.459 29.762 0.015 0.000 1.317 22 H HN 0.337 nan 8.280 nan 0.000 0.375 23 S N -2.470 113.227 115.700 -0.004 0.000 2.728 23 S HA 0.431 4.901 4.470 -0.000 0.000 0.257 23 S C 1.441 176.270 174.600 0.381 0.000 1.060 23 S CA 0.768 58.995 58.200 0.045 0.000 1.126 23 S CB 1.457 64.683 63.200 0.044 0.000 1.099 23 S HN 1.227 nan 8.310 nan 0.000 0.617 24 G N 1.713 110.574 108.800 0.101 0.000 2.215 24 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.198 24 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.198 24 G C -0.092 174.307 174.900 -0.835 0.000 1.047 24 G CA 0.036 44.918 45.100 -0.362 0.000 0.747 24 G HN 0.626 nan 8.290 nan 0.000 0.495 25 H N -1.005 117.937 119.070 -0.212 0.000 3.038 25 H HA 0.374 4.929 4.556 -0.000 0.000 0.238 25 H C 1.194 176.501 175.328 -0.035 0.000 1.246 25 H CA 0.122 56.032 56.048 -0.230 0.000 0.966 25 H CB 0.502 30.144 29.762 -0.199 0.000 2.394 25 H HN 0.527 nan 8.280 nan 0.000 0.633 26 G N 0.359 109.160 108.800 0.002 0.000 2.543 26 G HA2 0.135 4.095 3.960 -0.000 0.000 0.267 26 G HA3 0.135 4.095 3.960 -0.000 0.000 0.267 26 G C 1.034 175.957 174.900 0.038 0.000 1.406 26 G CA -0.569 44.521 45.100 -0.017 0.000 1.048 26 G HN 0.134 nan 8.290 nan 0.000 0.548 27 R N -0.486 120.014 120.500 -0.002 0.000 2.105 27 R HA -0.071 4.268 4.340 -0.000 0.000 0.239 27 R C 2.005 178.330 176.300 0.042 0.000 1.135 27 R CA 1.827 57.946 56.100 0.031 0.000 0.967 27 R CB -0.097 30.199 30.300 -0.006 0.000 0.861 27 R HN 0.494 nan 8.270 nan 0.000 0.442 28 D N -0.629 119.777 120.400 0.010 0.000 2.084 28 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 28 D C 1.747 178.050 176.300 0.006 0.000 0.985 28 D CA 1.417 55.415 54.000 -0.004 0.000 0.826 28 D CB -0.355 40.424 40.800 -0.034 0.000 0.978 28 D HN 0.325 nan 8.370 nan 0.000 0.456 29 H N 1.556 120.574 119.070 -0.087 0.000 2.252 29 H HA -0.121 4.435 4.556 -0.000 0.000 0.292 29 H C 2.323 177.612 175.328 -0.065 0.000 1.082 29 H CA 1.639 57.629 56.048 -0.098 0.000 1.229 29 H CB -0.686 29.001 29.762 -0.125 0.000 1.353 29 H HN 0.021 nan 8.280 nan 0.000 0.488 30 L N 0.003 121.171 121.223 -0.091 0.000 2.051 30 L HA -0.276 4.064 4.340 -0.000 0.000 0.214 30 L C 2.765 179.510 176.870 -0.208 0.000 1.076 30 L CA 1.895 56.658 54.840 -0.127 0.000 0.758 30 L CB -0.545 41.626 42.059 0.187 0.000 0.890 30 L HN 0.526 nan 8.230 nan 0.000 0.433 31 Q N -0.686 119.073 119.800 -0.069 0.000 2.083 31 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 31 Q C 2.388 178.289 176.000 -0.164 0.000 0.969 31 Q CA 0.933 56.691 55.803 -0.074 0.000 0.838 31 Q CB -0.058 28.696 28.738 0.027 0.000 0.900 31 Q HN 0.480 nan 8.270 nan 0.000 0.436 32 R N 0.153 120.561 120.500 -0.154 0.000 2.073 32 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 32 R C 2.387 178.558 176.300 -0.214 0.000 1.134 32 R CA 1.267 57.276 56.100 -0.152 0.000 0.952 32 R CB -0.400 29.830 30.300 -0.116 0.000 0.850 32 R HN 0.081 nan 8.270 nan 0.000 0.433 33 V N 1.624 121.352 119.914 -0.311 0.000 2.255 33 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 33 V C 2.011 177.890 176.094 -0.358 0.000 1.051 33 V CA 2.154 64.254 62.300 -0.333 0.000 1.018 33 V CB -0.714 30.847 31.823 -0.436 0.000 0.641 33 V HN 0.419 nan 8.190 nan 0.000 0.445 34 N N 0.735 119.131 118.700 -0.506 0.000 2.011 34 N HA -0.292 4.447 4.740 -0.000 0.000 0.199 34 N C 2.039 177.346 175.510 -0.339 0.000 1.047 34 N CA 2.481 55.160 53.050 -0.618 0.000 0.863 34 N CB -0.441 37.494 38.487 -0.921 0.000 1.056 34 N HN 0.433 nan 8.380 nan 0.000 0.427 35 R N 0.125 120.482 120.500 -0.238 0.000 2.139 35 R HA -0.138 4.202 4.340 -0.000 0.000 0.243 35 R C 1.984 178.207 176.300 -0.128 0.000 1.145 35 R CA 1.382 57.397 56.100 -0.141 0.000 0.976 35 R CB -0.411 29.829 30.300 -0.100 0.000 0.866 35 R HN 0.377 nan 8.270 nan 0.000 0.449 36 L N 0.214 121.347 121.223 -0.150 0.000 2.095 36 L HA 0.012 4.352 4.340 -0.000 0.000 0.204 36 L C 2.819 179.617 176.870 -0.121 0.000 1.080 36 L CA 1.038 55.806 54.840 -0.121 0.000 0.759 36 L CB -0.462 41.523 42.059 -0.123 0.000 0.914 36 L HN 0.331 nan 8.230 nan 0.000 0.439 37 A N 0.097 122.820 122.820 -0.161 0.000 1.908 37 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 37 A C 2.414 179.930 177.584 -0.113 0.000 1.181 37 A CA 1.937 53.886 52.037 -0.147 0.000 0.627 37 A CB -0.611 18.265 19.000 -0.206 0.000 0.818 37 A HN 0.339 nan 8.150 nan 0.000 0.445 38 R N -0.614 119.815 120.500 -0.118 0.000 2.073 38 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 38 R C 2.515 178.780 176.300 -0.058 0.000 1.134 38 R CA 1.663 57.716 56.100 -0.078 0.000 0.952 38 R CB -0.318 29.940 30.300 -0.070 0.000 0.850 38 R HN 0.573 nan 8.270 nan 0.000 0.433 39 R N 0.235 120.698 120.500 -0.060 0.000 2.070 39 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 39 R C 2.213 178.488 176.300 -0.042 0.000 1.137 39 R CA 1.467 57.540 56.100 -0.046 0.000 0.945 39 R CB -0.344 29.928 30.300 -0.046 0.000 0.845 39 R HN 0.185 nan 8.270 nan 0.000 0.430 40 L N 0.964 122.157 121.223 -0.049 0.000 2.042 40 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 40 L C 2.548 179.395 176.870 -0.038 0.000 1.076 40 L CA 2.088 56.903 54.840 -0.043 0.000 0.749 40 L CB -0.954 41.075 42.059 -0.050 0.000 0.893 40 L HN 0.321 nan 8.230 nan 0.000 0.432 41 A N -0.793 122.002 122.820 -0.043 0.000 1.883 41 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 41 A C 2.320 179.889 177.584 -0.025 0.000 1.186 41 A CA 1.945 53.961 52.037 -0.034 0.000 0.624 41 A CB -0.440 18.537 19.000 -0.037 0.000 0.822 41 A HN 0.425 nan 8.150 nan 0.000 0.444 42 K N -0.552 119.833 120.400 -0.025 0.000 2.026 42 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 42 K C 1.657 178.247 176.600 -0.016 0.000 1.048 42 K CA 1.627 57.903 56.287 -0.018 0.000 0.929 42 K CB -0.408 32.081 32.500 -0.018 0.000 0.713 42 K HN 0.383 nan 8.250 nan 0.000 0.439 43 D N 0.732 121.120 120.400 -0.019 0.000 2.190 43 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 43 D C 1.708 177.999 176.300 -0.014 0.000 0.992 43 D CA 1.110 55.100 54.000 -0.016 0.000 0.854 43 D CB 0.075 40.864 40.800 -0.018 0.000 0.936 43 D HN 0.121 nan 8.370 nan 0.000 0.462 44 E N -0.836 119.354 120.200 -0.016 0.000 2.447 44 E HA 0.160 4.510 4.350 -0.000 0.000 0.195 44 E C 0.998 177.592 176.600 -0.011 0.000 1.028 44 E CA 0.481 56.873 56.400 -0.013 0.000 0.876 44 E CB 0.458 30.149 29.700 -0.015 0.000 0.885 44 E HN 0.227 nan 8.360 nan 0.000 0.500 45 G N 1.528 110.322 108.800 -0.011 0.000 2.289 45 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.280 45 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.280 45 G C 0.209 175.104 174.900 -0.008 0.000 1.089 45 G CA 0.343 45.438 45.100 -0.008 0.000 0.939 45 G HN 0.432 nan 8.290 nan 0.000 0.499 46 A N -0.338 122.476 122.820 -0.010 0.000 2.294 46 A HA 0.780 5.100 4.320 -0.000 0.000 0.330 46 A C 0.429 178.009 177.584 -0.007 0.000 1.133 46 A CA -0.026 52.005 52.037 -0.009 0.000 0.836 46 A CB 0.671 19.663 19.000 -0.015 0.000 1.190 46 A HN 1.186 nan 8.150 nan 0.000 0.492 47 N N 0.851 119.549 118.700 -0.003 0.000 2.440 47 N HA 0.064 4.804 4.740 -0.000 0.000 0.265 47 N C 0.687 176.196 175.510 -0.002 0.000 1.239 47 N CA -0.183 52.868 53.050 0.000 0.000 0.909 47 N CB 0.223 38.712 38.487 0.005 0.000 1.066 47 N HN 0.568 nan 8.380 nan 0.000 0.474 48 L N 4.574 125.798 121.223 0.000 0.000 1.948 48 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 48 L C 1.471 178.347 176.870 0.011 0.000 1.074 48 L CA 1.708 56.548 54.840 0.000 0.000 0.753 48 L CB -0.933 41.129 42.059 0.005 0.000 0.888 48 L HN 0.676 nan 8.230 nan 0.000 0.432 49 N N -0.515 118.199 118.700 0.023 0.000 2.192 49 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 49 N C 1.833 177.367 175.510 0.040 0.000 1.013 49 N CA 1.477 54.552 53.050 0.041 0.000 0.863 49 N CB -0.503 38.006 38.487 0.036 0.000 0.990 49 N HN 0.410 nan 8.380 nan 0.000 0.430 50 L N 0.315 121.551 121.223 0.023 0.000 2.044 50 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 50 L C 1.624 178.501 176.870 0.011 0.000 1.075 50 L CA 1.237 56.088 54.840 0.018 0.000 0.747 50 L CB -0.619 41.447 42.059 0.013 0.000 0.903 50 L HN 0.146 nan 8.230 nan 0.000 0.435 51 T N 0.978 115.530 114.554 -0.003 0.000 2.580 51 T HA -0.254 4.096 4.350 -0.000 0.000 0.265 51 T C 1.931 176.601 174.700 -0.050 0.000 1.063 51 T CA 1.965 64.048 62.100 -0.028 0.000 1.170 51 T CB -0.473 68.371 68.868 -0.040 0.000 0.863 51 T HN 0.273 nan 8.240 nan 0.000 0.418 52 L N 0.858 122.053 121.223 -0.047 0.000 2.042 52 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 52 L C 3.128 180.015 176.870 0.029 0.000 1.076 52 L CA 1.288 56.058 54.840 -0.117 0.000 0.749 52 L CB -0.992 41.049 42.059 -0.030 0.000 0.893 52 L HN 0.264 nan 8.230 nan 0.000 0.432 53 A N 0.623 123.538 122.820 0.158 0.000 1.859 53 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 53 A C 2.547 180.209 177.584 0.130 0.000 1.198 53 A CA 2.320 54.482 52.037 0.208 0.000 0.629 53 A CB -0.942 18.116 19.000 0.098 0.000 0.830 53 A HN 0.420 nan 8.150 nan 0.000 0.446 54 A N -0.695 122.147 122.820 0.036 0.000 2.019 54 A HA 0.206 4.525 4.320 -0.000 0.000 0.219 54 A C 2.435 180.028 177.584 0.015 0.000 1.164 54 A CA 2.003 54.042 52.037 0.004 0.000 0.644 54 A CB -0.866 18.123 19.000 -0.017 0.000 0.805 54 A HN 1.094 nan 8.150 nan 0.000 0.449 55 A N -1.125 121.669 122.820 -0.044 0.000 1.873 55 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 55 A C 1.995 179.533 177.584 -0.076 0.000 1.186 55 A CA 1.217 53.176 52.037 -0.130 0.000 0.616 55 A CB -0.905 17.909 19.000 -0.310 0.000 0.823 55 A HN 0.743 nan 8.150 nan 0.000 0.442 56 W N -0.043 121.247 121.300 -0.016 0.000 2.358 56 W HA -0.054 4.606 4.660 -0.000 0.000 0.303 56 W C 1.706 178.225 176.519 -0.001 0.000 1.208 56 W CA 0.809 58.145 57.345 -0.015 0.000 1.274 56 W CB -0.208 29.246 29.460 -0.011 0.000 1.138 56 W HN 0.186 nan 8.180 nan 0.000 0.515 57 L N -0.440 120.925 121.223 0.236 0.000 2.592 57 L HA -0.003 4.337 4.340 -0.000 0.000 0.227 57 L C 2.291 179.202 176.870 0.068 0.000 1.127 57 L CA 0.240 55.151 54.840 0.119 0.000 0.884 57 L CB -0.941 41.138 42.059 0.032 0.000 1.065 57 L HN 0.228 nan 8.230 nan 0.000 0.457 58 H N 0.954 120.036 119.070 0.020 0.000 2.321 58 H HA -0.184 4.372 4.556 -0.000 0.000 0.300 58 H C 1.171 176.518 175.328 0.032 0.000 1.087 58 H CA 1.850 57.906 56.048 0.012 0.000 1.319 58 H CB 0.433 30.210 29.762 0.025 0.000 1.379 58 H HN 0.314 nan 8.280 nan 0.000 0.501 59 D N 0.458 120.665 120.400 -0.323 0.000 2.224 59 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 59 D C 2.370 178.554 176.300 -0.193 0.000 0.965 59 D CA 0.419 54.209 54.000 -0.351 0.000 0.852 59 D CB -0.016 40.742 40.800 -0.071 0.000 0.947 59 D HN 0.228 nan 8.370 nan 0.000 0.494 60 V N 1.684 121.543 119.914 -0.091 0.000 2.688 60 V HA -0.142 3.978 4.120 -0.000 0.000 0.256 60 V C 1.292 177.355 176.094 -0.052 0.000 1.084 60 V CA 0.905 63.176 62.300 -0.048 0.000 1.103 60 V CB -0.376 31.458 31.823 0.018 0.000 0.688 60 V HN 0.210 nan 8.190 nan 0.000 0.480 68 N N 1.352 120.073 118.700 0.036 0.000 2.699 68 N HA 0.435 5.175 4.740 -0.000 0.000 0.232 68 N C -2.251 173.299 175.510 0.066 0.000 1.027 68 N CA -1.628 51.448 53.050 0.043 0.000 0.920 68 N CB 1.449 39.960 38.487 0.040 0.000 1.148 68 N HN 0.065 nan 8.380 nan 0.000 0.509 69 P HA -0.054 nan 4.420 nan 0.000 0.215 69 P C 1.121 178.529 177.300 0.180 0.000 1.157 69 P CA 1.276 64.459 63.100 0.137 0.000 0.863 69 P CB 0.268 32.044 31.700 0.126 0.000 0.787 70 A N 0.617 123.497 122.820 0.099 0.000 1.870 70 A HA -0.353 3.967 4.320 -0.000 0.000 0.219 70 A C 2.303 179.959 177.584 0.119 0.000 1.224 70 A CA 3.115 55.197 52.037 0.074 0.000 0.650 70 A CB -1.647 17.370 19.000 0.028 0.000 0.836 70 A HN 0.160 nan 8.150 nan 0.000 0.454 71 K N -0.096 120.358 120.400 0.089 0.000 2.107 71 K HA -0.177 4.143 4.320 -0.000 0.000 0.211 71 K C 1.922 178.591 176.600 0.115 0.000 1.049 71 K CA 2.299 58.638 56.287 0.086 0.000 0.927 71 K CB -0.590 31.949 32.500 0.065 0.000 0.714 71 K HN 0.432 nan 8.250 nan 0.000 0.452 72 A N 0.352 123.251 122.820 0.132 0.000 1.855 72 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 72 A C 2.170 179.850 177.584 0.160 0.000 1.191 72 A CA 1.677 53.793 52.037 0.131 0.000 0.613 72 A CB -1.009 18.054 19.000 0.105 0.000 0.829 72 A HN 0.540 nan 8.150 nan 0.000 0.442 73 H N -0.189 118.954 119.070 0.122 0.000 2.289 73 H HA -0.187 4.368 4.556 -0.000 0.000 0.296 73 H C 2.307 177.713 175.328 0.130 0.000 1.091 73 H CA 2.086 58.232 56.048 0.164 0.000 1.274 73 H CB -0.211 29.608 29.762 0.094 0.000 1.364 73 H HN 0.822 nan 8.280 nan 0.000 0.490 74 Q N 0.852 120.777 119.800 0.208 0.000 2.508 74 Q HA -0.127 4.213 4.340 -0.000 0.000 0.214 74 Q C 0.664 176.726 176.000 0.104 0.000 0.979 74 Q CA 1.249 57.125 55.803 0.122 0.000 0.911 74 Q CB 0.146 28.933 28.738 0.082 0.000 0.969 74 Q HN 0.392 nan 8.270 nan 0.000 0.504 75 D N 0.565 121.040 120.400 0.125 0.000 2.269 75 D HA -0.050 4.589 4.640 -0.000 0.000 0.220 75 D C 1.834 178.177 176.300 0.071 0.000 0.962 75 D CA 0.386 54.459 54.000 0.121 0.000 0.884 75 D CB -0.062 40.845 40.800 0.179 0.000 1.023 75 D HN 0.256 nan 8.370 nan 0.000 0.484 76 L N 1.043 122.321 121.223 0.092 0.000 2.129 76 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 76 L C 1.831 178.665 176.870 -0.060 0.000 1.087 76 L CA 1.338 56.154 54.840 -0.039 0.000 0.757 76 L CB -0.413 41.671 42.059 0.040 0.000 0.896 76 L HN -0.086 nan 8.230 nan 0.000 0.434 77 I N -1.485 119.132 120.570 0.079 0.000 2.202 77 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 77 I C 2.429 178.539 176.117 -0.011 0.000 1.091 77 I CA 1.151 62.499 61.300 0.080 0.000 1.368 77 I CB -0.790 37.275 38.000 0.107 0.000 1.058 77 I HN 0.008 nan 8.210 nan 0.000 0.410 78 V N 0.373 120.276 119.914 -0.019 0.000 2.370 78 V HA -0.347 3.773 4.120 -0.000 0.000 0.252 78 V C 2.527 178.560 176.094 -0.101 0.000 1.068 78 V CA 2.180 64.458 62.300 -0.036 0.000 1.061 78 V CB -0.745 31.072 31.823 -0.009 0.000 0.656 78 V HN 0.479 nan 8.190 nan 0.000 0.455 79 Q N -0.014 119.651 119.800 -0.225 0.000 2.020 79 Q HA -0.089 4.251 4.340 -0.000 0.000 0.198 79 Q C 2.030 177.888 176.000 -0.236 0.000 0.974 79 Q CA 1.777 57.362 55.803 -0.364 0.000 0.829 79 Q CB -0.520 27.634 28.738 -0.972 0.000 0.894 79 Q HN 0.585 nan 8.270 nan 0.000 0.433 80 L N 0.683 121.789 121.223 -0.195 0.000 2.079 80 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 80 L C 2.242 179.078 176.870 -0.056 0.000 1.081 80 L CA 1.206 55.983 54.840 -0.104 0.000 0.752 80 L CB -0.577 41.453 42.059 -0.048 0.000 0.896 80 L HN 0.308 nan 8.230 nan 0.000 0.433 81 N N 0.192 118.868 118.700 -0.041 0.000 2.084 81 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 81 N C 1.844 177.336 175.510 -0.030 0.000 1.030 81 N CA 1.563 54.600 53.050 -0.021 0.000 0.849 81 N CB -0.217 38.265 38.487 -0.009 0.000 1.012 81 N HN 0.302 nan 8.380 nan 0.000 0.423 82 A N 0.580 123.372 122.820 -0.047 0.000 2.131 82 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 82 A C 1.576 179.136 177.584 -0.040 0.000 1.158 82 A CA 1.196 53.209 52.037 -0.040 0.000 0.665 82 A CB -0.065 18.906 19.000 -0.048 0.000 0.795 82 A HN 0.220 nan 8.150 nan 0.000 0.460 83 Q N -0.260 119.510 119.800 -0.049 0.000 2.198 83 Q HA 0.079 4.419 4.340 -0.000 0.000 0.209 83 Q C -0.346 175.638 176.000 -0.025 0.000 0.848 83 Q CA -0.126 55.652 55.803 -0.040 0.000 0.974 83 Q CB 0.042 28.747 28.738 -0.056 0.000 1.115 83 Q HN 0.719 nan 8.270 nan 0.000 0.494 84 N N -0.103 118.586 118.700 -0.019 0.000 2.708 84 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 84 N C -0.064 175.443 175.510 -0.004 0.000 1.097 84 N CA 0.517 53.562 53.050 -0.008 0.000 0.710 84 N CB -1.835 36.649 38.487 -0.006 0.000 1.032 84 N HN 0.145 nan 8.380 nan 0.000 0.551 85 V N 1.523 121.433 119.914 -0.007 0.000 2.585 85 V HA 0.127 4.247 4.120 -0.000 0.000 0.296 85 V C 1.409 177.511 176.094 0.013 0.000 1.035 85 V CA 0.283 62.584 62.300 0.001 0.000 1.084 85 V CB 0.934 32.754 31.823 -0.005 0.000 0.953 85 V HN 0.490 nan 8.190 nan 0.000 0.483 86 T N 4.614 119.178 114.554 0.017 0.000 2.856 86 T HA 0.377 4.726 4.350 -0.000 0.000 0.306 86 T C 1.330 176.052 174.700 0.035 0.000 1.062 86 T CA 0.139 62.252 62.100 0.023 0.000 1.083 86 T CB 1.177 70.058 68.868 0.020 0.000 0.984 86 T HN 1.152 nan 8.240 nan 0.000 0.542 87 A N 2.270 125.112 122.820 0.036 0.000 1.842 87 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 87 A C 2.116 179.735 177.584 0.058 0.000 1.206 87 A CA 2.035 54.100 52.037 0.047 0.000 0.630 87 A CB -1.292 17.729 19.000 0.036 0.000 0.839 87 A HN 0.952 nan 8.150 nan 0.000 0.447 88 D N 0.092 120.519 120.400 0.046 0.000 2.149 88 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 88 D C 1.487 177.821 176.300 0.057 0.000 1.001 88 D CA 1.606 55.635 54.000 0.049 0.000 0.849 88 D CB -0.487 40.334 40.800 0.035 0.000 0.939 88 D HN 0.453 nan 8.370 nan 0.000 0.449 89 D N 0.318 120.747 120.400 0.048 0.000 2.144 89 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 89 D C 2.095 178.431 176.300 0.061 0.000 0.978 89 D CA 0.628 54.654 54.000 0.044 0.000 0.833 89 D CB -0.174 40.644 40.800 0.029 0.000 0.961 89 D HN 0.345 nan 8.370 nan 0.000 0.470 90 Q N -0.072 119.778 119.800 0.085 0.000 2.124 90 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 90 Q C 2.092 178.240 176.000 0.247 0.000 0.977 90 Q CA 1.262 57.153 55.803 0.146 0.000 0.850 90 Q CB 0.027 28.869 28.738 0.174 0.000 0.901 90 Q HN 0.180 nan 8.270 nan 0.000 0.429 91 T N 0.426 115.095 114.554 0.192 0.000 2.708 91 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 91 T C 1.737 176.554 174.700 0.194 0.000 1.037 91 T CA 1.295 63.518 62.100 0.205 0.000 1.146 91 T CB -0.274 68.667 68.868 0.122 0.000 0.865 91 T HN 0.406 nan 8.240 nan 0.000 0.435 92 A N 0.559 123.452 122.820 0.122 0.000 2.070 92 A HA 0.015 4.334 4.320 -0.000 0.000 0.220 92 A C 2.176 179.805 177.584 0.075 0.000 1.159 92 A CA 1.018 53.110 52.037 0.092 0.000 0.656 92 A CB -0.708 18.326 19.000 0.058 0.000 0.800 92 A HN 0.579 nan 8.150 nan 0.000 0.453 93 I N -2.394 118.202 120.570 0.045 0.000 2.333 93 I HA -0.126 4.044 4.170 -0.000 0.000 0.246 93 I C 1.950 177.996 176.117 -0.119 0.000 1.106 93 I CA 0.993 62.245 61.300 -0.080 0.000 1.411 93 I CB -0.266 37.609 38.000 -0.207 0.000 1.082 93 I HN 0.283 nan 8.210 nan 0.000 0.420 94 F N 1.014 121.008 119.950 0.073 0.000 2.367 94 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 94 F C 2.598 178.462 175.800 0.107 0.000 1.094 94 F CA 0.909 58.958 58.000 0.081 0.000 1.409 94 F CB -0.672 38.392 39.000 0.107 0.000 1.064 94 F HN -0.041 nan 8.300 nan 0.000 0.528 95 A N 0.546 123.557 122.820 0.319 0.000 1.917 95 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 95 A C 2.159 179.924 177.584 0.302 0.000 1.182 95 A CA 1.787 54.027 52.037 0.338 0.000 0.633 95 A CB -0.914 18.206 19.000 0.199 0.000 0.819 95 A HN 0.365 nan 8.150 nan 0.000 0.448 96 I N -0.884 119.777 120.570 0.152 0.000 2.479 96 I HA -0.122 4.048 4.170 -0.000 0.000 0.226 96 I C 2.198 178.346 176.117 0.052 0.000 1.060 96 I CA 0.938 62.289 61.300 0.086 0.000 1.380 96 I CB -0.607 37.410 38.000 0.029 0.000 1.192 96 I HN 0.269 nan 8.210 nan 0.000 0.411 97 I N 1.333 121.916 120.570 0.023 0.000 2.322 97 I HA -0.455 3.714 4.170 -0.000 0.000 0.235 97 I C 1.812 177.965 176.117 0.061 0.000 0.967 97 I CA 1.868 63.202 61.300 0.057 0.000 1.260 97 I CB -0.810 37.224 38.000 0.056 0.000 0.968 97 I HN 0.414 nan 8.210 nan 0.000 0.398 98 D N -0.634 119.764 120.400 -0.003 0.000 2.378 98 D HA -0.026 4.613 4.640 -0.000 0.000 0.222 98 D C 0.688 176.691 176.300 -0.495 0.000 0.980 98 D CA 0.979 54.857 54.000 -0.202 0.000 0.907 98 D CB -0.027 40.622 40.800 -0.251 0.000 0.899 98 D HN 0.516 nan 8.370 nan 0.000 0.527 102 F N 3.126 123.115 119.950 0.066 0.000 2.171 102 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 102 F C 2.500 178.372 175.800 0.120 0.000 1.090 102 F CA 2.356 60.352 58.000 -0.007 0.000 1.293 102 F CB -0.298 38.673 39.000 -0.050 0.000 1.013 102 F HN 0.718 nan 8.300 nan 0.000 0.486 103 S N -0.015 115.954 115.700 0.448 0.000 2.387 103 S HA -0.232 4.238 4.470 -0.000 0.000 0.230 103 S C 2.079 176.948 174.600 0.449 0.000 1.035 103 S CA 1.116 59.666 58.200 0.584 0.000 1.014 103 S CB -0.536 63.042 63.200 0.631 0.000 0.836 103 S HN 0.302 nan 8.310 nan 0.000 0.466 104 K N 1.983 122.535 120.400 0.254 0.000 2.007 104 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 104 K C 2.770 179.422 176.600 0.086 0.000 1.047 104 K CA 1.453 57.847 56.287 0.178 0.000 0.937 104 K CB -1.293 31.300 32.500 0.155 0.000 0.718 104 K HN 0.675 nan 8.250 nan 0.000 0.438 105 S N 0.903 116.554 115.700 -0.082 0.000 2.434 105 S HA -0.228 4.242 4.470 -0.000 0.000 0.243 105 S C 2.041 176.466 174.600 -0.292 0.000 1.045 105 S CA 1.502 59.551 58.200 -0.252 0.000 1.019 105 S CB -0.930 61.987 63.200 -0.472 0.000 0.811 105 S HN 0.202 nan 8.310 nan 0.000 0.485 106 F N 2.786 122.600 119.950 -0.226 0.000 2.126 106 F HA -0.003 4.523 4.527 -0.000 0.000 0.299 106 F C 2.162 177.918 175.800 -0.073 0.000 1.096 106 F CA 1.078 58.980 58.000 -0.162 0.000 1.255 106 F CB -0.735 38.184 39.000 -0.134 0.000 0.997 106 F HN 0.229 nan 8.300 nan 0.000 0.479 107 N N 0.826 119.616 118.700 0.149 0.000 2.601 107 N HA 0.148 4.888 4.740 -0.000 0.000 0.201 107 N C 0.702 176.236 175.510 0.040 0.000 1.355 107 N CA 1.096 54.200 53.050 0.090 0.000 0.880 107 N CB -0.603 37.938 38.487 0.091 0.000 1.071 107 N HN 0.372 nan 8.380 nan 0.000 0.454 108 G N 1.270 110.074 108.800 0.008 0.000 2.663 108 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.686 108 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.686 108 G C -3.036 171.842 174.900 -0.037 0.000 1.246 108 G CA -1.127 43.962 45.100 -0.018 0.000 0.795 108 G HN 0.037 nan 8.290 nan 0.000 0.627 109 P HA 0.197 nan 4.420 nan 0.000 0.266 109 P C -0.566 176.718 177.300 -0.028 0.000 1.215 109 P CA 0.549 63.623 63.100 -0.043 0.000 0.763 109 P CB 0.591 32.268 31.700 -0.039 0.000 0.806 110 Q N 2.064 121.851 119.800 -0.023 0.000 2.341 110 Q HA 0.335 4.675 4.340 -0.000 0.000 0.268 110 Q C -0.069 175.923 176.000 -0.013 0.000 1.013 110 Q CA -0.767 55.025 55.803 -0.017 0.000 0.798 110 Q CB 2.271 31.011 28.738 0.004 0.000 1.253 110 Q HN 0.338 nan 8.270 nan 0.000 0.457 111 K N 2.312 122.699 120.400 -0.020 0.000 2.382 111 K HA 0.237 4.557 4.320 -0.000 0.000 0.275 111 K C -0.912 175.686 176.600 -0.004 0.000 1.009 111 K CA -0.159 56.120 56.287 -0.013 0.000 0.970 111 K CB 0.504 32.995 32.500 -0.016 0.000 0.934 111 K HN 0.403 nan 8.250 nan 0.000 0.479 112 L N 1.664 122.890 121.223 0.005 0.000 2.279 112 L HA 0.396 4.736 4.340 -0.000 0.000 0.262 112 L C -0.283 176.594 176.870 0.012 0.000 1.019 112 L CA -0.201 54.649 54.840 0.017 0.000 0.823 112 L CB 2.109 44.181 42.059 0.021 0.000 1.358 112 L HN 0.733 nan 8.230 nan 0.000 0.432 113 S N 0.247 115.958 115.700 0.019 0.000 2.640 113 S HA 0.197 4.667 4.470 -0.000 0.000 0.262 113 S C 0.706 175.309 174.600 0.005 0.000 1.232 113 S CA -0.342 57.866 58.200 0.013 0.000 0.988 113 S CB 0.366 63.578 63.200 0.019 0.000 1.034 113 S HN 0.583 nan 8.310 nan 0.000 0.569 114 L N 1.152 122.377 121.223 0.002 0.000 2.162 114 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 114 L C 2.092 178.958 176.870 -0.008 0.000 1.086 114 L CA 1.365 56.203 54.840 -0.004 0.000 0.778 114 L CB -0.739 41.317 42.059 -0.004 0.000 0.928 114 L HN 0.606 nan 8.230 nan 0.000 0.446 115 E N -0.414 119.783 120.200 -0.005 0.000 2.152 115 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 115 E C 2.097 178.689 176.600 -0.014 0.000 0.983 115 E CA 1.062 57.456 56.400 -0.011 0.000 0.818 115 E CB -0.948 28.749 29.700 -0.005 0.000 0.758 115 E HN 0.526 nan 8.360 nan 0.000 0.467 116 G N 1.577 110.375 108.800 -0.003 0.000 2.394 116 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.214 116 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.214 116 G C 1.611 176.502 174.900 -0.015 0.000 1.176 116 G CA 0.534 45.632 45.100 -0.003 0.000 0.786 116 G HN 0.239 nan 8.290 nan 0.000 0.533 117 Q N -0.184 119.610 119.800 -0.011 0.000 2.181 117 Q HA -0.077 4.262 4.340 -0.000 0.000 0.205 117 Q C 2.769 178.753 176.000 -0.027 0.000 0.980 117 Q CA 1.271 57.065 55.803 -0.015 0.000 0.862 117 Q CB -0.207 28.525 28.738 -0.011 0.000 0.905 117 Q HN 0.391 nan 8.270 nan 0.000 0.429 118 V N -0.026 119.869 119.914 -0.031 0.000 2.379 118 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 118 V C 2.196 178.254 176.094 -0.059 0.000 1.044 118 V CA 1.341 63.615 62.300 -0.043 0.000 1.036 118 V CB -0.340 31.458 31.823 -0.042 0.000 0.664 118 V HN 0.191 nan 8.190 nan 0.000 0.453 119 V N -0.043 119.834 119.914 -0.062 0.000 2.261 119 V HA -0.374 3.746 4.120 -0.000 0.000 0.246 119 V C 2.398 178.442 176.094 -0.083 0.000 1.047 119 V CA 2.500 64.751 62.300 -0.081 0.000 1.015 119 V CB -0.917 30.862 31.823 -0.073 0.000 0.642 119 V HN 0.626 nan 8.190 nan 0.000 0.446 120 Q N 0.104 119.861 119.800 -0.072 0.000 2.045 120 Q HA -0.310 4.030 4.340 -0.000 0.000 0.206 120 Q C 2.019 177.989 176.000 -0.050 0.000 0.991 120 Q CA 2.458 58.221 55.803 -0.067 0.000 0.851 120 Q CB -0.277 28.436 28.738 -0.042 0.000 0.911 120 Q HN 0.629 nan 8.270 nan 0.000 0.418 121 D N -0.083 120.291 120.400 -0.044 0.000 2.149 121 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 121 D C 1.691 177.962 176.300 -0.050 0.000 0.990 121 D CA 1.358 55.335 54.000 -0.039 0.000 0.839 121 D CB -0.260 40.519 40.800 -0.034 0.000 0.948 121 D HN 0.452 nan 8.370 nan 0.000 0.460 122 A N 0.587 123.367 122.820 -0.067 0.000 1.873 122 A HA -0.190 4.129 4.320 -0.000 0.000 0.215 122 A C 2.015 179.549 177.584 -0.082 0.000 1.186 122 A CA 1.883 53.867 52.037 -0.088 0.000 0.616 122 A CB -0.651 18.276 19.000 -0.121 0.000 0.823 122 A HN 0.122 nan 8.150 nan 0.000 0.442 123 D N -0.911 119.448 120.400 -0.068 0.000 2.097 123 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 123 D C 2.249 178.558 176.300 0.015 0.000 0.989 123 D CA 1.361 55.351 54.000 -0.017 0.000 0.827 123 D CB -0.050 40.755 40.800 0.007 0.000 0.966 123 D HN 0.393 nan 8.370 nan 0.000 0.456 124 R N -0.317 120.175 120.500 -0.013 0.000 2.092 124 R HA 0.012 4.352 4.340 -0.000 0.000 0.231 124 R C 2.437 178.719 176.300 -0.030 0.000 1.119 124 R CA 0.507 56.592 56.100 -0.025 0.000 0.970 124 R CB -0.317 29.959 30.300 -0.040 0.000 0.864 124 R HN 0.265 nan 8.270 nan 0.000 0.440 125 L N 0.527 121.731 121.223 -0.032 0.000 2.263 125 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 125 L C 1.132 177.985 176.870 -0.030 0.000 1.111 125 L CA 1.146 55.968 54.840 -0.031 0.000 0.773 125 L CB -0.181 41.855 42.059 -0.040 0.000 0.906 125 L HN 0.180 nan 8.230 nan 0.000 0.439 126 D N -1.110 119.277 120.400 -0.022 0.000 2.368 126 D HA 0.125 4.765 4.640 -0.000 0.000 0.218 126 D C 0.982 177.280 176.300 -0.003 0.000 1.112 126 D CA 0.302 54.297 54.000 -0.008 0.000 0.834 126 D CB 0.465 41.270 40.800 0.010 0.000 0.953 126 D HN 0.163 nan 8.370 nan 0.000 0.505 127 A N 0.575 123.379 122.820 -0.027 0.000 2.631 127 A HA 0.436 4.756 4.320 -0.000 0.000 0.294 127 A C 0.342 177.867 177.584 -0.099 0.000 1.156 127 A CA -0.435 51.561 52.037 -0.067 0.000 0.963 127 A CB -0.524 18.436 19.000 -0.066 0.000 1.202 127 A HN 0.367 nan 8.150 nan 0.000 0.523 128 I N -6.275 114.264 120.570 -0.052 0.000 3.352 128 I HA 0.878 5.048 4.170 -0.000 0.000 0.316 128 I C 0.412 176.539 176.117 0.017 0.000 1.214 128 I CA -0.653 60.639 61.300 -0.015 0.000 0.934 128 I CB 1.334 39.339 38.000 0.007 0.000 1.310 128 I HN 0.771 nan 8.210 nan 0.000 0.475 129 G N 0.658 109.497 108.800 0.065 0.000 2.855 129 G HA2 0.028 3.988 3.960 -0.000 0.000 0.352 129 G HA3 0.028 3.988 3.960 -0.000 0.000 0.352 129 G C 0.550 175.470 174.900 0.034 0.000 1.415 129 G CA 0.377 45.512 45.100 0.058 0.000 0.871 129 G HN 1.826 nan 8.290 nan 0.000 0.543 130 A N -0.558 122.270 122.820 0.014 0.000 1.917 130 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 130 A C 2.623 180.179 177.584 -0.048 0.000 1.182 130 A CA 2.467 54.491 52.037 -0.023 0.000 0.633 130 A CB -0.415 18.573 19.000 -0.020 0.000 0.819 130 A HN 1.070 nan 8.150 nan 0.000 0.448 131 I N -0.577 119.968 120.570 -0.042 0.000 2.226 131 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 131 I C 2.701 178.778 176.117 -0.066 0.000 1.100 131 I CA 1.165 62.430 61.300 -0.059 0.000 1.374 131 I CB -0.614 37.354 38.000 -0.054 0.000 1.057 131 I HN 0.430 nan 8.210 nan 0.000 0.413 132 G N 1.135 109.905 108.800 -0.050 0.000 2.421 132 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 132 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 132 G C 1.659 176.521 174.900 -0.063 0.000 1.171 132 G CA 0.700 45.758 45.100 -0.071 0.000 0.775 132 G HN 0.306 nan 8.290 nan 0.000 0.543 133 I N 1.546 122.107 120.570 -0.015 0.000 2.091 133 I HA -0.287 3.883 4.170 -0.000 0.000 0.239 133 I C 3.356 179.426 176.117 -0.079 0.000 1.061 133 I CA 1.286 62.568 61.300 -0.030 0.000 1.317 133 I CB -0.456 37.368 38.000 -0.294 0.000 1.031 133 I HN 0.266 nan 8.210 nan 0.000 0.401 134 A N 0.951 123.715 122.820 -0.094 0.000 1.849 134 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 134 A C 2.400 179.993 177.584 0.016 0.000 1.202 134 A CA 2.160 54.170 52.037 -0.045 0.000 0.629 134 A CB -0.846 18.114 19.000 -0.067 0.000 0.834 134 A HN 0.352 nan 8.150 nan 0.000 0.447 135 R N -0.641 119.829 120.500 -0.051 0.000 2.105 135 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 135 R C 2.502 178.840 176.300 0.063 0.000 1.135 135 R CA 1.169 57.236 56.100 -0.056 0.000 0.967 135 R CB -0.578 29.614 30.300 -0.179 0.000 0.861 135 R HN 0.562 nan 8.270 nan 0.000 0.442 136 A N 1.389 124.223 122.820 0.022 0.000 1.834 136 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 136 A C 2.105 179.794 177.584 0.174 0.000 1.203 136 A CA 1.450 53.518 52.037 0.052 0.000 0.621 136 A CB -0.715 18.236 19.000 -0.081 0.000 0.841 136 A HN 0.148 nan 8.150 nan 0.000 0.446 137 L N -2.008 119.321 121.223 0.177 0.000 2.191 137 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 137 L C 2.407 179.397 176.870 0.198 0.000 1.103 137 L CA 1.574 56.530 54.840 0.193 0.000 0.769 137 L CB -0.773 41.401 42.059 0.192 0.000 0.908 137 L HN 0.604 nan 8.230 nan 0.000 0.438 138 Y N -1.577 118.775 120.300 0.087 0.000 2.333 138 Y HA -0.329 4.221 4.550 -0.000 0.000 0.290 138 Y C 2.464 178.444 175.900 0.134 0.000 1.144 138 Y CA 1.379 59.528 58.100 0.082 0.000 1.228 138 Y CB -0.206 38.277 38.460 0.040 0.000 0.985 138 Y HN 0.266 nan 8.280 nan 0.000 0.542 139 Y N -0.074 120.345 120.300 0.199 0.000 2.286 139 Y HA -0.085 4.465 4.550 -0.000 0.000 0.293 139 Y C 2.441 178.396 175.900 0.092 0.000 1.124 139 Y CA 1.566 59.767 58.100 0.168 0.000 1.178 139 Y CB -0.560 37.984 38.460 0.142 0.000 1.010 139 Y HN 0.060 nan 8.280 nan 0.000 0.536 140 S N 0.103 115.816 115.700 0.022 0.000 2.399 140 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 140 S C 2.217 176.745 174.600 -0.121 0.000 1.022 140 S CA 1.067 59.221 58.200 -0.076 0.000 0.983 140 S CB -1.027 62.201 63.200 0.047 0.000 0.803 140 S HN 0.698 nan 8.310 nan 0.000 0.480 141 G N 1.377 110.122 108.800 -0.091 0.000 2.433 141 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.216 141 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.216 141 G C 1.173 175.974 174.900 -0.165 0.000 1.186 141 G CA 1.242 46.271 45.100 -0.119 0.000 0.779 141 G HN 0.602 nan 8.290 nan 0.000 0.543 142 H N 0.286 119.169 119.070 -0.312 0.000 2.321 142 H HA -0.071 4.485 4.556 -0.000 0.000 0.295 142 H C 2.386 177.546 175.328 -0.280 0.000 1.102 142 H CA 2.002 57.879 56.048 -0.285 0.000 1.266 142 H CB -0.346 29.264 29.762 -0.253 0.000 1.363 142 H HN 0.125 nan 8.280 nan 0.000 0.492 143 V N -0.759 118.821 119.914 -0.557 0.000 3.235 143 V HA 0.130 4.250 4.120 -0.000 0.000 0.259 143 V C 1.927 177.823 176.094 -0.330 0.000 1.133 143 V CA 1.070 63.038 62.300 -0.555 0.000 1.128 143 V CB -0.197 31.248 31.823 -0.630 0.000 0.757 143 V HN 0.906 nan 8.190 nan 0.000 0.469 144 G N 0.414 109.068 108.800 -0.243 0.000 2.157 144 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.239 144 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.239 144 G C 0.138 174.977 174.900 -0.102 0.000 0.982 144 G CA 0.333 45.344 45.100 -0.148 0.000 0.650 144 G HN 0.493 nan 8.290 nan 0.000 0.527 145 E N 0.214 120.345 120.200 -0.115 0.000 2.447 145 E HA 0.315 4.665 4.350 -0.000 0.000 0.259 145 E C 0.611 177.209 176.600 -0.003 0.000 1.196 145 E CA -0.035 56.330 56.400 -0.059 0.000 0.995 145 E CB 0.314 29.980 29.700 -0.058 0.000 0.974 145 E HN 0.311 nan 8.360 nan 0.000 0.465 146 K N 1.922 122.337 120.400 0.025 0.000 2.143 146 K HA 0.158 4.478 4.320 -0.000 0.000 0.272 146 K C 0.905 177.567 176.600 0.103 0.000 1.001 146 K CA -0.317 56.010 56.287 0.068 0.000 0.915 146 K CB 0.606 33.141 32.500 0.058 0.000 1.047 146 K HN 0.477 nan 8.250 nan 0.000 0.458 147 I N 2.755 123.423 120.570 0.163 0.000 2.406 147 I HA -0.071 4.098 4.170 -0.000 0.000 0.249 147 I C 0.230 176.464 176.117 0.195 0.000 1.122 147 I CA 0.586 61.997 61.300 0.186 0.000 1.431 147 I CB 0.001 38.178 38.000 0.295 0.000 1.087 147 I HN 0.531 nan 8.210 nan 0.000 0.424 148 Y N -0.115 120.206 120.300 0.035 0.000 2.662 148 Y HA 0.389 4.939 4.550 -0.000 0.000 0.334 148 Y C -2.042 173.786 175.900 -0.120 0.000 1.185 148 Y CA -1.833 56.202 58.100 -0.108 0.000 1.074 148 Y CB 1.546 39.885 38.460 -0.202 0.000 1.330 148 Y HN -0.121 nan 8.280 nan 0.000 0.458 149 D N 5.806 125.664 120.400 -0.903 0.000 2.474 149 D HA 0.250 4.890 4.640 -0.000 0.000 0.234 149 D C -2.303 173.497 176.300 -0.834 0.000 1.323 149 D CA -1.319 52.304 54.000 -0.628 0.000 0.915 149 D CB 1.915 42.574 40.800 -0.235 0.000 1.487 149 D HN 0.339 nan 8.370 nan 0.000 0.524 150 P HA -0.221 nan 4.420 nan 0.000 0.218 150 P C 1.162 178.308 177.300 -0.257 0.000 1.147 150 P CA 1.049 63.809 63.100 -0.568 0.000 0.827 150 P CB 0.357 31.913 31.700 -0.240 0.000 0.778 151 A N -0.179 122.523 122.820 -0.197 0.000 1.930 151 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 151 A C 1.570 179.095 177.584 -0.097 0.000 1.175 151 A CA 0.661 52.639 52.037 -0.099 0.000 0.627 151 A CB -0.932 18.033 19.000 -0.058 0.000 0.815 151 A HN 0.173 nan 8.150 nan 0.000 0.443 152 I N 0.570 121.059 120.570 -0.136 0.000 2.371 152 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 152 I C 0.340 176.401 176.117 -0.093 0.000 1.028 152 I CA -0.396 60.850 61.300 -0.091 0.000 1.345 152 I CB 1.291 39.245 38.000 -0.076 0.000 1.407 152 I HN 0.235 nan 8.210 nan 0.000 0.501 153 A N 8.702 131.492 122.820 -0.050 0.000 2.337 153 A HA 0.763 5.083 4.320 -0.000 0.000 0.331 153 A C -2.418 175.160 177.584 -0.010 0.000 1.137 153 A CA -1.700 50.311 52.037 -0.042 0.000 0.807 153 A CB 0.574 19.544 19.000 -0.050 0.000 1.250 153 A HN 0.527 nan 8.150 nan 0.000 0.468 154 P HA 0.094 nan 4.420 nan 0.000 0.260 154 P C -0.312 177.002 177.300 0.022 0.000 1.185 154 P CA 0.212 63.343 63.100 0.052 0.000 0.763 154 P CB 0.325 32.070 31.700 0.075 0.000 0.776 155 R N 2.495 123.024 120.500 0.049 0.000 2.861 155 R HA 0.045 4.385 4.340 -0.000 0.000 0.268 155 R C 1.556 177.833 176.300 -0.040 0.000 1.027 155 R CA 0.431 56.535 56.100 0.006 0.000 1.163 155 R CB 0.220 30.558 30.300 0.064 0.000 1.060 155 R HN 0.498 nan 8.270 nan 0.000 0.483 156 E N -0.388 119.684 120.200 -0.212 0.000 2.502 156 E HA 0.065 4.415 4.350 -0.000 0.000 0.206 156 E C -0.249 176.248 176.600 -0.172 0.000 0.821 156 E CA 0.445 56.701 56.400 -0.240 0.000 1.354 156 E CB 0.402 29.877 29.700 -0.376 0.000 1.336 156 E HN 0.639 nan 8.360 nan 0.000 0.675 160 R N 1.345 121.774 120.500 -0.117 0.000 2.224 160 R HA -0.250 4.090 4.340 -0.000 0.000 0.255 160 R C 1.728 178.013 176.300 -0.025 0.000 1.130 160 R CA 3.057 59.139 56.100 -0.029 0.000 0.957 160 R CB -1.005 29.331 30.300 0.059 0.000 0.907 160 R HN 0.872 nan 8.270 nan 0.000 0.446 161 E N -0.214 119.970 120.200 -0.027 0.000 2.001 161 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 161 E C 2.173 178.768 176.600 -0.007 0.000 0.994 161 E CA 1.271 57.665 56.400 -0.009 0.000 0.815 161 E CB -0.324 29.352 29.700 -0.039 0.000 0.770 161 E HN 0.473 nan 8.360 nan 0.000 0.453 162 Q N 0.123 119.897 119.800 -0.044 0.000 2.084 162 Q HA -0.308 4.032 4.340 -0.000 0.000 0.215 162 Q C 2.209 178.227 176.000 0.029 0.000 1.020 162 Q CA 2.345 58.140 55.803 -0.014 0.000 0.887 162 Q CB -0.649 28.070 28.738 -0.031 0.000 0.975 162 Q HN 0.350 nan 8.270 nan 0.000 0.413 163 Y N 0.903 121.090 120.300 -0.187 0.000 2.128 163 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 163 Y C 2.491 178.382 175.900 -0.015 0.000 1.154 163 Y CA 2.187 60.203 58.100 -0.140 0.000 1.149 163 Y CB -0.243 38.006 38.460 -0.352 0.000 0.976 163 Y HN -0.032 nan 8.280 nan 0.000 0.505 164 R N -1.472 118.919 120.500 -0.180 0.000 2.100 164 R HA -0.110 4.230 4.340 -0.000 0.000 0.220 164 R C 2.537 178.786 176.300 -0.086 0.000 1.091 164 R CA 1.193 57.164 56.100 -0.216 0.000 0.986 164 R CB -0.484 29.780 30.300 -0.060 0.000 0.888 164 R HN 0.486 nan 8.270 nan 0.000 0.444 165 H N 0.399 119.411 119.070 -0.096 0.000 2.300 165 H HA 0.021 4.577 4.556 -0.000 0.000 0.312 165 H C -0.062 175.231 175.328 -0.058 0.000 1.057 165 H CA 0.799 56.809 56.048 -0.063 0.000 1.380 165 H CB -0.222 29.517 29.762 -0.038 0.000 1.424 165 H HN 0.154 nan 8.280 nan 0.000 0.534 166 Q N 3.084 123.113 119.800 0.382 0.000 2.276 166 Q HA 0.160 4.500 4.340 -0.000 0.000 0.267 166 Q C -2.345 173.697 176.000 0.070 0.000 1.135 166 Q CA -1.793 54.159 55.803 0.249 0.000 0.910 166 Q CB 0.661 29.499 28.738 0.166 0.000 1.271 166 Q HN 0.222 nan 8.270 nan 0.000 0.417 167 P HA 0.114 nan 4.420 nan 0.000 0.271 167 P C -0.421 176.894 177.300 0.024 0.000 1.216 167 P CA -0.050 63.042 63.100 -0.012 0.000 0.771 167 P CB 1.287 32.962 31.700 -0.041 0.000 0.864 168 G N 1.264 110.087 108.800 0.038 0.000 2.828 168 G HA2 0.608 4.568 3.960 -0.000 0.000 0.244 168 G HA3 0.608 4.568 3.960 -0.000 0.000 0.244 168 G C -0.588 174.348 174.900 0.060 0.000 1.365 168 G CA -0.468 44.673 45.100 0.068 0.000 1.041 168 G HN 0.513 nan 8.290 nan 0.000 0.560 169 T N -3.076 111.527 114.554 0.083 0.000 2.934 169 T HA 0.544 4.894 4.350 -0.000 0.000 0.283 169 T C 1.561 176.334 174.700 0.121 0.000 1.005 169 T CA 0.509 62.661 62.100 0.088 0.000 1.041 169 T CB 1.559 70.477 68.868 0.083 0.000 1.042 169 T HN 0.914 nan 8.240 nan 0.000 0.505 170 A N 1.995 124.886 122.820 0.117 0.000 1.883 170 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 170 A C 2.313 180.031 177.584 0.222 0.000 1.186 170 A CA 1.219 53.346 52.037 0.150 0.000 0.624 170 A CB -0.921 18.164 19.000 0.141 0.000 0.822 170 A HN 0.834 nan 8.150 nan 0.000 0.444 171 I N 0.659 121.299 120.570 0.117 0.000 2.179 171 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 171 I C 1.769 178.022 176.117 0.227 0.000 1.088 171 I CA 1.430 62.769 61.300 0.066 0.000 1.357 171 I CB -1.688 36.218 38.000 -0.155 0.000 1.051 171 I HN 0.323 nan 8.210 nan 0.000 0.409 172 N N 0.271 119.125 118.700 0.257 0.000 2.334 172 N HA -0.247 4.492 4.740 -0.000 0.000 0.187 172 N C 1.795 177.456 175.510 0.251 0.000 1.016 172 N CA 1.090 54.316 53.050 0.293 0.000 0.879 172 N CB -0.690 37.929 38.487 0.219 0.000 0.965 172 N HN 0.458 nan 8.380 nan 0.000 0.438 173 H N -0.214 118.900 119.070 0.073 0.000 2.389 173 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 173 H C 1.452 176.610 175.328 -0.283 0.000 1.081 173 H CA 1.235 57.244 56.048 -0.065 0.000 1.345 173 H CB -0.284 29.400 29.762 -0.130 0.000 1.393 173 H HN 0.126 nan 8.280 nan 0.000 0.520 174 F N -1.010 118.667 119.950 -0.455 0.000 2.084 174 F HA -0.180 4.346 4.527 -0.000 0.000 0.296 174 F C 2.082 177.299 175.800 -0.972 0.000 1.111 174 F CA 1.155 58.543 58.000 -1.020 0.000 1.224 174 F CB -1.002 37.040 39.000 -1.597 0.000 0.991 174 F HN 0.161 nan 8.300 nan 0.000 0.471 175 Y N 0.528 120.647 120.300 -0.302 0.000 2.128 175 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 175 Y C 2.405 178.313 175.900 0.014 0.000 1.154 175 Y CA 1.553 59.644 58.100 -0.016 0.000 1.149 175 Y CB -1.070 37.435 38.460 0.075 0.000 0.976 175 Y HN 0.154 nan 8.280 nan 0.000 0.505 176 E N -0.467 119.827 120.200 0.158 0.000 2.204 176 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 176 E C 1.758 178.371 176.600 0.022 0.000 0.989 176 E CA 1.335 57.827 56.400 0.153 0.000 0.824 176 E CB 0.166 30.007 29.700 0.236 0.000 0.756 176 E HN 0.383 nan 8.360 nan 0.000 0.477 177 K N -0.333 119.885 120.400 -0.303 0.000 2.722 177 K HA 0.125 4.445 4.320 -0.000 0.000 0.239 177 K C 1.669 177.900 176.600 -0.615 0.000 1.658 177 K CA -0.153 55.710 56.287 -0.706 0.000 0.908 177 K CB -0.366 31.515 32.500 -1.032 0.000 2.016 177 K HN -0.121 nan 8.250 nan 0.000 0.370 178 L N 1.422 122.216 121.223 -0.715 0.000 2.151 178 L HA -0.243 4.097 4.340 -0.000 0.000 0.219 178 L C 2.155 178.953 176.870 -0.119 0.000 1.083 178 L CA 1.437 55.986 54.840 -0.485 0.000 0.782 178 L CB -0.652 40.989 42.059 -0.696 0.000 0.891 178 L HN 0.281 nan 8.230 nan 0.000 0.439 179 F N 0.406 120.248 119.950 -0.181 0.000 2.604 179 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 179 F C 2.139 177.927 175.800 -0.020 0.000 1.131 179 F CA 0.848 58.808 58.000 -0.066 0.000 1.457 179 F CB -0.506 38.469 39.000 -0.041 0.000 1.095 179 F HN 0.123 nan 8.300 nan 0.000 0.574 180 K N -0.697 119.757 120.400 0.091 0.000 2.354 180 K HA 0.160 4.480 4.320 -0.000 0.000 0.194 180 K C 1.916 178.518 176.600 0.003 0.000 1.045 180 K CA 0.067 56.387 56.287 0.054 0.000 1.026 180 K CB 0.239 32.772 32.500 0.055 0.000 0.866 180 K HN 0.165 nan 8.250 nan 0.000 0.530 181 L N 1.077 122.263 121.223 -0.061 0.000 2.013 181 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 181 L C 2.522 179.385 176.870 -0.011 0.000 1.073 181 L CA 1.633 56.436 54.840 -0.062 0.000 0.753 181 L CB -0.775 41.220 42.059 -0.106 0.000 0.890 181 L HN 0.211 nan 8.230 nan 0.000 0.432 182 A N -0.398 122.428 122.820 0.011 0.000 2.178 182 A HA 0.010 4.329 4.320 -0.000 0.000 0.218 182 A C 2.340 179.933 177.584 0.015 0.000 1.157 182 A CA 1.496 53.543 52.037 0.016 0.000 0.689 182 A CB -0.452 18.566 19.000 0.031 0.000 0.787 182 A HN 0.453 nan 8.150 nan 0.000 0.465 183 A N -0.994 121.838 122.820 0.019 0.000 2.095 183 A HA 0.482 4.801 4.320 -0.000 0.000 0.212 183 A C 1.075 178.667 177.584 0.014 0.000 1.162 183 A CA 0.020 52.067 52.037 0.017 0.000 0.753 183 A CB -0.070 18.945 19.000 0.025 0.000 0.840 183 A HN 0.406 nan 8.150 nan 0.000 0.468 187 T N 2.848 117.394 114.554 -0.013 0.000 2.940 187 T HA 0.063 4.413 4.350 -0.000 0.000 0.309 187 T C 0.742 175.435 174.700 -0.011 0.000 1.056 187 T CA 0.240 62.331 62.100 -0.014 0.000 1.137 187 T CB 1.079 69.935 68.868 -0.019 0.000 0.976 187 T HN 0.036 nan 8.240 nan 0.000 0.547 188 D N 1.994 122.388 120.400 -0.010 0.000 2.117 188 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 188 D C 2.214 178.509 176.300 -0.008 0.000 0.982 188 D CA 1.247 55.242 54.000 -0.008 0.000 0.828 188 D CB -0.281 40.514 40.800 -0.007 0.000 0.967 188 D HN 0.566 nan 8.370 nan 0.000 0.464 189 T N 0.462 115.009 114.554 -0.011 0.000 2.833 189 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 189 T C 1.863 176.557 174.700 -0.011 0.000 1.054 189 T CA 1.281 63.374 62.100 -0.012 0.000 1.135 189 T CB -0.045 68.813 68.868 -0.016 0.000 0.869 189 T HN 0.179 nan 8.240 nan 0.000 0.466 190 A N 1.570 124.382 122.820 -0.013 0.000 1.874 190 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 190 A C 2.223 179.804 177.584 -0.005 0.000 1.189 190 A CA 1.029 53.058 52.037 -0.013 0.000 0.615 190 A CB -0.317 18.672 19.000 -0.019 0.000 0.830 190 A HN 0.384 nan 8.150 nan 0.000 0.443 191 K N 0.031 120.429 120.400 -0.004 0.000 2.089 191 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 191 K C 2.246 178.849 176.600 0.006 0.000 1.048 191 K CA 1.359 57.647 56.287 0.001 0.000 0.926 191 K CB -0.365 32.134 32.500 -0.001 0.000 0.714 191 K HN 0.461 nan 8.250 nan 0.000 0.448 192 A N 1.203 124.027 122.820 0.005 0.000 1.877 192 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 192 A C 2.088 179.687 177.584 0.025 0.000 1.186 192 A CA 1.173 53.218 52.037 0.012 0.000 0.620 192 A CB -0.531 18.474 19.000 0.008 0.000 0.822 192 A HN 0.196 nan 8.150 nan 0.000 0.443 193 L N -0.226 121.007 121.223 0.016 0.000 2.056 193 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 193 L C 2.644 179.535 176.870 0.034 0.000 1.078 193 L CA 1.982 56.834 54.840 0.020 0.000 0.749 193 L CB -0.790 41.267 42.059 -0.003 0.000 0.901 193 L HN 0.354 nan 8.230 nan 0.000 0.433 194 A N -1.163 121.671 122.820 0.024 0.000 2.216 194 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 194 A C 2.314 179.926 177.584 0.046 0.000 1.160 194 A CA 1.245 53.300 52.037 0.030 0.000 0.725 194 A CB -0.782 18.227 19.000 0.016 0.000 0.784 194 A HN 0.491 nan 8.150 nan 0.000 0.472 195 A N -1.759 121.090 122.820 0.048 0.000 1.970 195 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 195 A C 1.764 179.389 177.584 0.068 0.000 1.170 195 A CA 1.256 53.318 52.037 0.040 0.000 0.645 195 A CB -0.446 18.568 19.000 0.023 0.000 0.816 195 A HN 0.556 nan 8.150 nan 0.000 0.447 196 H N -0.171 118.901 119.070 0.004 0.000 2.550 196 H HA 0.382 4.938 4.556 -0.000 0.000 0.304 196 H C 0.443 175.781 175.328 0.016 0.000 1.086 196 H CA -0.071 55.981 56.048 0.007 0.000 1.089 196 H CB -0.297 29.466 29.762 0.002 0.000 1.528 196 H HN 0.452 nan 8.280 nan 0.000 0.539 197 R N -1.281 119.336 120.500 0.196 0.000 2.566 197 R HA 0.138 4.478 4.340 -0.000 0.000 0.388 197 R C 0.550 176.935 176.300 0.141 0.000 0.989 197 R CA 0.304 56.495 56.100 0.151 0.000 1.164 197 R CB 0.892 31.243 30.300 0.084 0.000 1.459 197 R HN 0.051 nan 8.270 nan 0.000 0.553 198 T N -0.162 114.473 114.554 0.135 0.000 3.038 198 T HA 0.123 4.473 4.350 -0.000 0.000 0.244 198 T C 1.911 176.724 174.700 0.188 0.000 1.016 198 T CA 0.674 62.873 62.100 0.165 0.000 1.098 198 T CB 0.366 69.308 68.868 0.123 0.000 0.954 198 T HN 0.215 nan 8.240 nan 0.000 0.469 199 A N 1.872 124.753 122.820 0.103 0.000 1.948 199 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 199 A C 1.479 179.137 177.584 0.123 0.000 1.177 199 A CA 1.036 53.114 52.037 0.069 0.000 0.636 199 A CB -1.037 17.953 19.000 -0.017 0.000 0.815 199 A HN 0.358 nan 8.150 nan 0.000 0.449 203 E N 0.456 120.755 120.200 0.165 0.000 2.150 203 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 203 E C 1.213 177.883 176.600 0.116 0.000 0.985 203 E CA 1.277 57.748 56.400 0.119 0.000 0.814 203 E CB 0.142 29.910 29.700 0.114 0.000 0.752 203 E HN 0.275 nan 8.360 nan 0.000 0.466 204 F N 0.500 120.433 119.950 -0.028 0.000 2.098 204 F HA -0.156 4.371 4.527 -0.000 0.000 0.294 204 F C 1.962 177.676 175.800 -0.143 0.000 1.107 204 F CA 0.997 58.946 58.000 -0.086 0.000 1.234 204 F CB -0.368 38.534 39.000 -0.163 0.000 1.002 204 F HN -0.202 nan 8.300 nan 0.000 0.472 205 V N 0.557 120.230 119.914 -0.402 0.000 2.490 205 V HA -0.261 3.858 4.120 -0.000 0.000 0.250 205 V C 1.947 177.911 176.094 -0.218 0.000 1.061 205 V CA 2.040 64.028 62.300 -0.519 0.000 1.064 205 V CB -0.780 30.761 31.823 -0.470 0.000 0.670 205 V HN 0.291 nan 8.190 nan 0.000 0.461 206 D N -0.599 119.755 120.400 -0.076 0.000 2.085 206 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 206 D C 2.343 178.626 176.300 -0.029 0.000 0.981 206 D CA 0.845 54.844 54.000 -0.001 0.000 0.834 206 D CB -0.366 40.464 40.800 0.049 0.000 0.992 206 D HN 0.221 nan 8.370 nan 0.000 0.457 207 Q N -0.309 119.470 119.800 -0.036 0.000 2.234 207 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 207 Q C 2.029 177.980 176.000 -0.081 0.000 0.980 207 Q CA 0.572 56.354 55.803 -0.036 0.000 0.869 207 Q CB -0.461 28.278 28.738 0.000 0.000 0.912 207 Q HN 0.346 nan 8.270 nan 0.000 0.436 208 F N 1.345 121.088 119.950 -0.346 0.000 2.186 208 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 208 F C 1.773 177.412 175.800 -0.268 0.000 1.090 208 F CA 1.250 59.011 58.000 -0.399 0.000 1.307 208 F CB 0.209 38.750 39.000 -0.766 0.000 1.019 208 F HN -0.052 nan 8.300 nan 0.000 0.489 209 K N -0.089 120.280 120.400 -0.051 0.000 2.305 209 K HA 0.145 4.465 4.320 -0.000 0.000 0.199 209 K C 2.122 178.719 176.600 -0.006 0.000 1.047 209 K CA 0.742 56.979 56.287 -0.084 0.000 0.976 209 K CB -0.195 32.266 32.500 -0.066 0.000 0.765 209 K HN 0.308 nan 8.250 nan 0.000 0.474 210 A N 1.953 124.763 122.820 -0.017 0.000 1.897 210 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 210 A C 1.924 179.507 177.584 -0.001 0.000 1.181 210 A CA 1.109 53.149 52.037 0.006 0.000 0.620 210 A CB -0.209 18.791 19.000 -0.000 0.000 0.821 210 A HN 0.234 nan 8.150 nan 0.000 0.443 211 E N -1.179 118.990 120.200 -0.051 0.000 2.106 211 E HA -0.175 4.174 4.350 -0.000 0.000 0.192 211 E C 1.849 178.415 176.600 -0.057 0.000 0.984 211 E CA 0.952 57.306 56.400 -0.076 0.000 0.806 211 E CB -0.221 29.398 29.700 -0.135 0.000 0.750 211 E HN 0.851 nan 8.360 nan 0.000 0.458 212 W N 1.708 122.831 121.300 -0.295 0.000 2.379 212 W HA -0.142 4.518 4.660 -0.000 0.000 0.307 212 W C 1.817 178.285 176.519 -0.087 0.000 1.200 212 W CA 1.661 58.865 57.345 -0.235 0.000 1.297 212 W CB -0.555 28.730 29.460 -0.292 0.000 1.140 212 W HN -0.013 nan 8.180 nan 0.000 0.507 213 T N 1.521 116.276 114.554 0.335 0.000 2.708 213 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 213 T C 2.124 176.875 174.700 0.084 0.000 1.037 213 T CA 2.387 64.630 62.100 0.239 0.000 1.146 213 T CB -0.840 68.133 68.868 0.176 0.000 0.865 213 T HN 0.200 nan 8.240 nan 0.000 0.435 214 A N 2.257 125.102 122.820 0.042 0.000 1.870 214 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 214 A C 1.220 178.789 177.584 -0.026 0.000 1.224 214 A CA 1.665 53.703 52.037 0.003 0.000 0.650 214 A CB -1.069 17.923 19.000 -0.014 0.000 0.836 214 A HN 0.452 nan 8.150 nan 0.000 0.454 215 D N 0.000 120.359 120.400 -0.068 0.000 6.856 215 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 215 D CA 0.000 53.933 54.000 -0.111 0.000 0.868 215 D CB 0.000 40.678 40.800 -0.203 0.000 0.688 215 D HN 0.000 nan 8.370 nan 0.000 0.683