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 3b8i_1_D DATA FIRST_RESID 3 DATA SEQUENCE RASHHELRAM FRALLDSSRC YHTASVFDPM SARIAADLGF ECGILGGSVA DATA SEQUENCE SLQVLAAPDF ALITLSEFVE QATRIGRVAR LPVIADADHG YGNALNVMRT DATA SEQUENCE VVELERAGIA ALTIEDTLLP AQFXRXSTDL ICVEEGVGKI RAALEARVDP DATA SEQUENCE ALTIIARTNA ELIDVDAVIQ RTLAYQEAGA DGICLVGVRD FAHLEAIAEH DATA SEQUENCE LHIPLMLVTY GNPQLRDDAR LARLGVRVVV NGHAAYFAAI KATYDCLREE DATA SEQUENCE RGAVASDLTA SELSKKYTFP EEYQAWARDY ME 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.293 176.300 -0.012 0.000 0.893 3 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 3 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 4 A N 2.690 125.509 122.820 -0.003 0.000 2.522 4 A HA 0.453 4.773 4.320 0.000 0.000 0.256 4 A C 0.586 178.170 177.584 -0.000 0.000 1.086 4 A CA 0.330 52.370 52.037 0.004 0.000 0.763 4 A CB 0.071 19.079 19.000 0.012 0.000 1.024 4 A HN 0.579 nan 8.150 nan 0.000 0.502 5 S N 2.298 117.995 115.700 -0.004 0.000 2.606 5 S HA 0.105 4.575 4.470 0.000 0.000 0.257 5 S C 0.899 175.534 174.600 0.057 0.000 1.327 5 S CA 0.420 58.600 58.200 -0.034 0.000 0.984 5 S CB -0.104 63.092 63.200 -0.005 0.000 0.941 5 S HN 0.737 nan 8.310 nan 0.000 0.576 6 H N -0.667 118.419 119.070 0.026 0.000 2.387 6 H HA -0.125 4.431 4.556 0.000 0.000 0.299 6 H C 2.122 177.477 175.328 0.045 0.000 1.099 6 H CA 1.946 58.006 56.048 0.019 0.000 1.315 6 H CB -0.214 29.555 29.762 0.011 0.000 1.380 6 H HN 0.878 nan 8.280 nan 0.000 0.513 7 H N 0.986 120.118 119.070 0.103 0.000 2.326 7 H HA -0.072 4.484 4.556 0.000 0.000 0.301 7 H C 1.979 177.337 175.328 0.049 0.000 1.081 7 H CA 1.604 57.687 56.048 0.059 0.000 1.334 7 H CB 0.140 29.923 29.762 0.036 0.000 1.385 7 H HN 0.328 nan 8.280 nan 0.000 0.504 8 E N -0.035 120.140 120.200 -0.042 0.000 2.118 8 E HA -0.158 4.192 4.350 0.000 0.000 0.195 8 E C 2.229 178.793 176.600 -0.059 0.000 0.992 8 E CA 1.273 57.626 56.400 -0.078 0.000 0.804 8 E CB -0.052 29.648 29.700 -0.000 0.000 0.741 8 E HN 0.484 nan 8.360 nan 0.000 0.458 9 L N 0.210 121.428 121.223 -0.009 0.000 2.141 9 L HA -0.136 4.204 4.340 0.000 0.000 0.209 9 L C 2.430 179.306 176.870 0.009 0.000 1.094 9 L CA 0.949 55.795 54.840 0.010 0.000 0.763 9 L CB -0.236 41.840 42.059 0.027 0.000 0.908 9 L HN 0.022 nan 8.230 nan 0.000 0.437 10 R N 0.004 120.486 120.500 -0.032 0.000 2.075 10 R HA -0.085 4.256 4.340 0.000 0.000 0.232 10 R C 2.511 178.801 176.300 -0.017 0.000 1.126 10 R CA 1.234 57.325 56.100 -0.015 0.000 0.963 10 R CB -0.501 29.778 30.300 -0.035 0.000 0.858 10 R HN 0.330 nan 8.270 nan 0.000 0.435 11 A N 1.138 123.874 122.820 -0.140 0.000 1.883 11 A HA -0.200 4.120 4.320 0.000 0.000 0.217 11 A C 2.183 179.747 177.584 -0.034 0.000 1.186 11 A CA 1.537 53.507 52.037 -0.111 0.000 0.624 11 A CB -0.466 18.431 19.000 -0.171 0.000 0.822 11 A HN 0.192 nan 8.150 nan 0.000 0.444 12 M N -2.276 117.315 119.600 -0.015 0.000 2.149 12 M HA -0.096 4.384 4.480 0.000 0.000 0.261 12 M C 2.067 178.376 176.300 0.016 0.000 1.064 12 M CA 1.685 56.983 55.300 -0.002 0.000 1.102 12 M CB -0.383 32.220 32.600 0.006 0.000 1.369 12 M HN 0.512 nan 8.290 nan 0.000 0.408 13 F N 0.595 120.497 119.950 -0.081 0.000 2.146 13 F HA -0.129 4.398 4.527 0.000 0.000 0.298 13 F C 2.378 178.145 175.800 -0.056 0.000 1.096 13 F CA 1.508 59.463 58.000 -0.075 0.000 1.275 13 F CB -0.144 38.824 39.000 -0.053 0.000 1.008 13 F HN -0.117 nan 8.300 nan 0.000 0.480 14 R N 0.460 120.974 120.500 0.024 0.000 2.091 14 R HA -0.108 4.232 4.340 0.000 0.000 0.238 14 R C 2.436 178.680 176.300 -0.094 0.000 1.136 14 R CA 1.450 57.527 56.100 -0.038 0.000 0.959 14 R CB -1.110 29.201 30.300 0.018 0.000 0.856 14 R HN 0.345 nan 8.270 nan 0.000 0.437 15 A N 0.442 123.214 122.820 -0.079 0.000 1.908 15 A HA -0.174 4.146 4.320 0.000 0.000 0.218 15 A C 2.123 179.643 177.584 -0.106 0.000 1.181 15 A CA 1.513 53.505 52.037 -0.075 0.000 0.627 15 A CB -0.676 18.289 19.000 -0.059 0.000 0.818 15 A HN 0.279 nan 8.150 nan 0.000 0.445 16 L N -0.765 120.329 121.223 -0.216 0.000 2.017 16 L HA -0.173 4.167 4.340 0.000 0.000 0.208 16 L C 2.512 179.310 176.870 -0.120 0.000 1.073 16 L CA 1.151 55.827 54.840 -0.274 0.000 0.745 16 L CB -0.656 41.037 42.059 -0.611 0.000 0.894 16 L HN 0.366 nan 8.230 nan 0.000 0.432 17 L N -0.417 120.655 121.223 -0.252 0.000 2.191 17 L HA -0.193 4.147 4.340 0.000 0.000 0.212 17 L C 1.807 178.645 176.870 -0.055 0.000 1.103 17 L CA 0.856 55.599 54.840 -0.162 0.000 0.769 17 L CB -0.568 41.366 42.059 -0.208 0.000 0.908 17 L HN 0.298 nan 8.230 nan 0.000 0.438 18 D N -0.499 119.875 120.400 -0.042 0.000 2.323 18 D HA -0.015 4.626 4.640 0.000 0.000 0.209 18 D C 1.414 177.719 176.300 0.009 0.000 0.973 18 D CA 0.408 54.402 54.000 -0.010 0.000 0.874 18 D CB 0.073 40.867 40.800 -0.010 0.000 0.930 18 D HN 0.299 nan 8.370 nan 0.000 0.521 19 S N -0.003 115.715 115.700 0.030 0.000 2.606 19 S HA 0.092 4.562 4.470 0.000 0.000 0.257 19 S C 1.446 176.069 174.600 0.039 0.000 1.327 19 S CA -0.010 58.225 58.200 0.059 0.000 0.984 19 S CB 1.291 64.578 63.200 0.145 0.000 0.941 19 S HN 0.103 nan 8.310 nan 0.000 0.576 20 S N -0.120 115.593 115.700 0.022 0.000 2.558 20 S HA 0.185 4.655 4.470 0.000 0.000 0.217 20 S C 0.589 175.161 174.600 -0.047 0.000 0.975 20 S CA -0.609 57.586 58.200 -0.009 0.000 0.912 20 S CB -0.332 62.862 63.200 -0.010 0.000 0.776 20 S HN 0.704 nan 8.310 nan 0.000 0.526 21 R N 0.415 120.864 120.500 -0.085 0.000 2.607 21 R HA 0.674 5.014 4.340 0.000 0.000 0.261 21 R C -0.262 175.810 176.300 -0.379 0.000 1.051 21 R CA -0.584 55.356 56.100 -0.267 0.000 1.110 21 R CB 0.867 30.914 30.300 -0.422 0.000 1.158 21 R HN 0.458 nan 8.270 nan 0.000 0.543 22 C N -0.342 118.675 119.300 -0.472 0.000 2.561 22 C HA 0.741 5.201 4.460 0.000 0.000 0.319 22 C C -1.027 173.616 174.990 -0.578 0.000 1.198 22 C CA -0.975 57.800 59.018 -0.405 0.000 1.665 22 C CB 0.130 27.760 27.740 -0.182 0.000 2.258 22 C HN 0.742 nan 8.230 nan 0.000 0.493 23 Y N 0.174 120.433 120.300 -0.068 0.000 2.524 23 Y HA 0.541 5.091 4.550 0.000 0.000 0.344 23 Y C 0.659 176.511 175.900 -0.080 0.000 1.012 23 Y CA -0.705 57.398 58.100 0.005 0.000 1.068 23 Y CB 1.212 39.692 38.460 0.033 0.000 1.249 23 Y HN 0.663 nan 8.280 nan 0.000 0.468 24 H N 1.229 120.437 119.070 0.229 0.000 2.519 24 H HA 0.207 4.764 4.556 0.000 0.000 0.316 24 H C -0.228 175.284 175.328 0.306 0.000 1.065 24 H CA -0.623 55.547 56.048 0.203 0.000 1.264 24 H CB 1.468 31.328 29.762 0.162 0.000 1.413 24 H HN 0.743 nan 8.280 nan 0.000 0.465 25 T N 0.614 115.339 114.554 0.284 0.000 2.940 25 T HA 0.342 4.692 4.350 0.000 0.000 0.309 25 T C 0.737 175.543 174.700 0.176 0.000 1.056 25 T CA -0.928 61.309 62.100 0.230 0.000 1.137 25 T CB 0.914 69.858 68.868 0.126 0.000 0.976 25 T HN 0.592 nan 8.240 nan 0.000 0.547 26 A N 2.749 125.494 122.820 -0.125 0.000 2.388 26 A HA 0.504 4.825 4.320 0.000 0.000 0.257 26 A C 0.796 178.268 177.584 -0.188 0.000 1.095 26 A CA -0.624 51.053 52.037 -0.601 0.000 0.791 26 A CB 0.200 18.363 19.000 -1.396 0.000 1.029 26 A HN 0.961 nan 8.150 nan 0.000 0.489 27 S N 1.406 117.067 115.700 -0.065 0.000 2.466 27 S HA 0.341 4.812 4.470 0.000 0.000 0.286 27 S C -0.372 174.293 174.600 0.109 0.000 1.221 27 S CA -0.203 58.094 58.200 0.162 0.000 1.091 27 S CB -0.639 62.751 63.200 0.316 0.000 0.956 27 S HN 0.637 nan 8.310 nan 0.000 0.501 28 V N 8.303 128.248 119.914 0.051 0.000 2.349 28 V HA 0.403 4.523 4.120 0.000 0.000 0.284 28 V C -0.088 175.954 176.094 -0.088 0.000 1.014 28 V CA -0.563 61.647 62.300 -0.150 0.000 0.826 28 V CB 0.805 32.536 31.823 -0.153 0.000 1.009 28 V HN 0.954 nan 8.190 nan 0.000 0.431 29 F N 1.198 121.106 119.950 -0.070 0.000 2.784 29 F HA 0.584 5.111 4.527 0.000 0.000 0.323 29 F C 0.287 176.035 175.800 -0.085 0.000 1.085 29 F CA -0.513 57.424 58.000 -0.105 0.000 1.196 29 F CB 0.434 39.342 39.000 -0.153 0.000 1.053 29 F HN 0.505 nan 8.300 nan 0.000 0.578 30 D N -1.017 119.147 120.400 -0.394 0.000 2.665 30 D HA 0.302 4.942 4.640 0.000 0.000 0.287 30 D C -2.721 173.427 176.300 -0.253 0.000 1.266 30 D CA -2.056 51.817 54.000 -0.213 0.000 0.830 30 D CB 0.998 41.771 40.800 -0.045 0.000 1.356 30 D HN -0.301 nan 8.370 nan 0.000 0.437 31 P HA -0.102 nan 4.420 nan 0.000 0.215 31 P C 1.740 178.959 177.300 -0.136 0.000 1.157 31 P CA 1.477 64.504 63.100 -0.123 0.000 0.868 31 P CB 0.022 31.678 31.700 -0.072 0.000 0.788 32 M N 0.018 119.541 119.600 -0.128 0.000 2.080 32 M HA -0.133 4.347 4.480 0.000 0.000 0.260 32 M C 2.223 178.419 176.300 -0.172 0.000 1.068 32 M CA 2.458 57.693 55.300 -0.108 0.000 1.109 32 M CB -2.040 30.526 32.600 -0.057 0.000 1.342 32 M HN 0.055 nan 8.290 nan 0.000 0.405 33 S N 0.318 115.813 115.700 -0.341 0.000 2.399 33 S HA -0.027 4.444 4.470 0.000 0.000 0.231 33 S C 2.077 176.493 174.600 -0.306 0.000 1.022 33 S CA 1.137 59.070 58.200 -0.445 0.000 0.983 33 S CB -0.649 61.893 63.200 -1.096 0.000 0.803 33 S HN 0.439 nan 8.310 nan 0.000 0.480 34 A N 2.119 124.781 122.820 -0.263 0.000 1.929 34 A HA 0.089 4.409 4.320 0.000 0.000 0.216 34 A C 2.408 179.929 177.584 -0.104 0.000 1.176 34 A CA 0.974 52.907 52.037 -0.172 0.000 0.628 34 A CB -0.477 18.437 19.000 -0.144 0.000 0.816 34 A HN 0.523 nan 8.150 nan 0.000 0.444 35 R N -0.634 119.811 120.500 -0.093 0.000 2.073 35 R HA 0.029 4.369 4.340 0.000 0.000 0.229 35 R C 1.990 178.274 176.300 -0.027 0.000 1.120 35 R CA 1.399 57.469 56.100 -0.048 0.000 0.967 35 R CB -0.437 29.838 30.300 -0.043 0.000 0.862 35 R HN 0.548 nan 8.270 nan 0.000 0.436 36 I N 0.690 121.234 120.570 -0.043 0.000 2.163 36 I HA -0.306 3.864 4.170 0.000 0.000 0.243 36 I C 2.624 178.758 176.117 0.027 0.000 1.085 36 I CA 1.433 62.728 61.300 -0.008 0.000 1.347 36 I CB -0.420 37.566 38.000 -0.024 0.000 1.044 36 I HN 0.198 nan 8.210 nan 0.000 0.408 37 A N 0.641 123.439 122.820 -0.036 0.000 1.883 37 A HA -0.206 4.114 4.320 0.000 0.000 0.217 37 A C 2.513 180.201 177.584 0.173 0.000 1.186 37 A CA 2.053 54.082 52.037 -0.013 0.000 0.624 37 A CB -0.926 17.941 19.000 -0.223 0.000 0.822 37 A HN 0.455 nan 8.150 nan 0.000 0.444 38 A N -0.451 122.418 122.820 0.082 0.000 1.969 38 A HA -0.137 4.183 4.320 0.000 0.000 0.218 38 A C 1.842 179.482 177.584 0.093 0.000 1.169 38 A CA 2.029 54.121 52.037 0.092 0.000 0.635 38 A CB -0.558 18.468 19.000 0.042 0.000 0.810 38 A HN 0.529 nan 8.150 nan 0.000 0.445 39 D N 0.152 120.599 120.400 0.079 0.000 2.117 39 D HA -0.089 4.551 4.640 0.000 0.000 0.198 39 D C 1.585 177.936 176.300 0.085 0.000 0.982 39 D CA 0.998 55.037 54.000 0.065 0.000 0.828 39 D CB -0.251 40.579 40.800 0.050 0.000 0.967 39 D HN 0.397 nan 8.370 nan 0.000 0.464 40 L N -0.801 120.509 121.223 0.143 0.000 2.622 40 L HA 0.162 4.502 4.340 0.000 0.000 0.233 40 L C 1.671 178.592 176.870 0.085 0.000 1.156 40 L CA 0.581 55.514 54.840 0.155 0.000 0.866 40 L CB -0.338 41.901 42.059 0.300 0.000 0.980 40 L HN 0.334 nan 8.230 nan 0.000 0.448 41 G N -0.628 108.233 108.800 0.101 0.000 2.159 41 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 41 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 41 G C 0.242 175.164 174.900 0.036 0.000 0.977 41 G CA -0.428 44.693 45.100 0.036 0.000 0.652 41 G HN 0.207 nan 8.290 nan 0.000 0.531 42 F N 0.894 120.868 119.950 0.040 0.000 2.602 42 F HA 0.358 4.885 4.527 0.000 0.000 0.367 42 F C 1.711 177.533 175.800 0.036 0.000 1.126 42 F CA 0.816 58.849 58.000 0.055 0.000 1.321 42 F CB 0.596 39.631 39.000 0.058 0.000 1.094 42 F HN 0.107 nan 8.300 nan 0.000 0.594 43 E N 0.815 121.144 120.200 0.215 0.000 2.190 43 E HA 0.054 4.404 4.350 0.000 0.000 0.191 43 E C -0.094 176.559 176.600 0.087 0.000 0.978 43 E CA 0.724 57.161 56.400 0.061 0.000 0.839 43 E CB 0.202 29.825 29.700 -0.130 0.000 0.787 43 E HN 0.584 nan 8.360 nan 0.000 0.473 44 C N -2.447 116.960 119.300 0.179 0.000 3.288 44 C HA 0.921 5.381 4.460 0.000 0.000 0.318 44 C C 0.316 175.395 174.990 0.149 0.000 1.356 44 C CA -0.702 58.425 59.018 0.182 0.000 1.359 44 C CB 1.198 29.119 27.740 0.302 0.000 1.688 44 C HN 0.237 nan 8.230 nan 0.000 0.467 45 G N -0.276 108.564 108.800 0.067 0.000 2.730 45 G HA2 0.804 4.764 3.960 0.000 0.000 0.289 45 G HA3 0.804 4.764 3.960 0.000 0.000 0.289 45 G C -1.931 172.979 174.900 0.018 0.000 1.341 45 G CA -0.686 44.415 45.100 0.002 0.000 0.932 45 G HN 1.386 nan 8.290 nan 0.000 0.481 46 I N -0.004 120.587 120.570 0.034 0.000 2.548 46 I HA 0.502 4.672 4.170 0.000 0.000 0.287 46 I C -1.501 174.685 176.117 0.114 0.000 1.103 46 I CA -0.924 60.427 61.300 0.084 0.000 1.049 46 I CB 2.014 40.096 38.000 0.138 0.000 1.232 46 I HN 0.402 nan 8.210 nan 0.000 0.429 47 L N 8.595 129.871 121.223 0.087 0.000 2.259 47 L HA 0.822 5.162 4.340 0.000 0.000 0.288 47 L C 0.143 177.113 176.870 0.166 0.000 1.051 47 L CA 0.146 55.043 54.840 0.096 0.000 0.824 47 L CB 0.574 42.650 42.059 0.030 0.000 1.206 47 L HN 0.689 nan 8.230 nan 0.000 0.429 48 G N 2.797 111.616 108.800 0.031 0.000 2.395 48 G HA2 0.415 4.375 3.960 0.000 0.000 0.283 48 G HA3 0.415 4.375 3.960 0.000 0.000 0.283 48 G C 0.798 175.710 174.900 0.021 0.000 1.178 48 G CA -0.140 44.953 45.100 -0.012 0.000 0.837 48 G HN 0.894 nan 8.290 nan 0.000 0.518 49 G N 0.786 109.581 108.800 -0.009 0.000 2.442 49 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 49 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 49 G C 2.140 177.004 174.900 -0.060 0.000 1.141 49 G CA 1.831 46.871 45.100 -0.099 0.000 0.763 49 G HN 0.921 nan 8.290 nan 0.000 0.554 50 S N 0.293 115.946 115.700 -0.077 0.000 2.368 50 S HA -0.092 4.378 4.470 0.000 0.000 0.224 50 S C 2.264 176.763 174.600 -0.168 0.000 1.029 50 S CA 1.427 59.573 58.200 -0.090 0.000 0.988 50 S CB -0.504 62.685 63.200 -0.018 0.000 0.838 50 S HN 0.128 nan 8.310 nan 0.000 0.462 51 V N 2.576 122.307 119.914 -0.306 0.000 2.427 51 V HA -0.026 4.094 4.120 0.000 0.000 0.248 51 V C 3.114 178.974 176.094 -0.390 0.000 1.051 51 V CA 1.371 63.349 62.300 -0.536 0.000 1.048 51 V CB -1.557 29.827 31.823 -0.732 0.000 0.666 51 V HN 0.652 nan 8.190 nan 0.000 0.456 52 A N -0.409 122.330 122.820 -0.135 0.000 1.902 52 A HA -0.246 4.075 4.320 0.000 0.000 0.217 52 A C 2.563 180.142 177.584 -0.009 0.000 1.181 52 A CA 2.265 54.307 52.037 0.009 0.000 0.623 52 A CB -0.820 18.351 19.000 0.286 0.000 0.818 52 A HN 0.462 nan 8.150 nan 0.000 0.443 53 S N -0.580 115.104 115.700 -0.027 0.000 2.368 53 S HA -0.105 4.365 4.470 0.000 0.000 0.225 53 S C 1.925 176.493 174.600 -0.054 0.000 1.030 53 S CA 1.470 59.650 58.200 -0.034 0.000 0.999 53 S CB -0.503 62.655 63.200 -0.071 0.000 0.844 53 S HN 0.484 nan 8.310 nan 0.000 0.459 54 L N 0.914 122.081 121.223 -0.092 0.000 2.017 54 L HA -0.132 4.208 4.340 0.000 0.000 0.208 54 L C 2.946 179.821 176.870 0.008 0.000 1.073 54 L CA 1.489 56.313 54.840 -0.027 0.000 0.745 54 L CB -0.618 41.458 42.059 0.028 0.000 0.894 54 L HN 0.369 nan 8.230 nan 0.000 0.432 55 Q N -0.513 119.241 119.800 -0.076 0.000 2.061 55 Q HA -0.190 4.151 4.340 0.000 0.000 0.204 55 Q C 2.292 178.313 176.000 0.035 0.000 0.984 55 Q CA 1.774 57.583 55.803 0.010 0.000 0.846 55 Q CB -0.061 28.664 28.738 -0.022 0.000 0.902 55 Q HN 0.376 nan 8.270 nan 0.000 0.421 56 V N -0.007 119.921 119.914 0.022 0.000 2.649 56 V HA -0.115 4.005 4.120 0.000 0.000 0.248 56 V C 1.713 177.831 176.094 0.040 0.000 1.054 56 V CA 1.223 63.544 62.300 0.035 0.000 1.073 56 V CB 0.016 31.865 31.823 0.044 0.000 0.699 56 V HN 0.301 nan 8.190 nan 0.000 0.463 57 L N -0.638 120.608 121.223 0.038 0.000 3.039 57 L HA 0.517 4.857 4.340 0.000 0.000 0.269 57 L C 1.234 178.132 176.870 0.048 0.000 1.169 57 L CA 0.423 55.295 54.840 0.052 0.000 0.986 57 L CB 0.064 42.163 42.059 0.067 0.000 1.377 57 L HN 0.211 nan 8.230 nan 0.000 0.575 58 A N 1.382 124.222 122.820 0.033 0.000 2.596 58 A HA -0.061 4.259 4.320 0.000 0.000 0.300 58 A C 0.506 178.109 177.584 0.031 0.000 1.495 58 A CA 0.867 52.924 52.037 0.033 0.000 0.769 58 A CB -1.822 17.180 19.000 0.004 0.000 1.047 58 A HN 0.494 nan 8.150 nan 0.000 0.436 59 A N -0.439 122.364 122.820 -0.028 0.000 2.380 59 A HA 0.917 5.238 4.320 0.000 0.000 0.315 59 A C -2.447 174.919 177.584 -0.363 0.000 1.101 59 A CA -1.832 50.100 52.037 -0.174 0.000 0.771 59 A CB 1.083 19.999 19.000 -0.141 0.000 1.287 59 A HN 0.270 nan 8.150 nan 0.000 0.436 60 P HA 0.127 nan 4.420 nan 0.000 0.273 60 P C -0.490 176.358 177.300 -0.754 0.000 1.250 60 P CA -0.088 62.496 63.100 -0.861 0.000 0.793 60 P CB 0.428 31.171 31.700 -1.596 0.000 1.011 61 D N 0.229 120.308 120.400 -0.534 0.000 2.941 61 D HA 0.022 4.662 4.640 0.000 0.000 0.236 61 D C -0.400 175.919 176.300 0.032 0.000 1.147 61 D CA 0.288 54.168 54.000 -0.201 0.000 0.975 61 D CB -1.204 39.549 40.800 -0.079 0.000 1.162 61 D HN 0.084 nan 8.370 nan 0.000 0.444 62 F N 0.443 120.328 119.950 -0.108 0.000 2.684 62 F HA 0.375 4.902 4.527 0.000 0.000 0.298 62 F C 1.518 177.274 175.800 -0.073 0.000 1.120 62 F CA -1.033 56.911 58.000 -0.093 0.000 1.332 62 F CB -0.838 38.099 39.000 -0.106 0.000 0.986 62 F HN 0.184 nan 8.300 nan 0.000 0.524 63 A N 0.118 122.988 122.820 0.084 0.000 2.745 63 A HA -0.244 4.076 4.320 0.000 0.000 0.296 63 A C 1.159 178.803 177.584 0.100 0.000 1.500 63 A CA 0.939 52.994 52.037 0.029 0.000 0.766 63 A CB -2.234 16.725 19.000 -0.068 0.000 1.030 63 A HN 0.480 nan 8.150 nan 0.000 0.489 64 L N -0.404 120.889 121.223 0.115 0.000 2.298 64 L HA 0.158 4.498 4.340 0.000 0.000 0.209 64 L C 1.241 178.195 176.870 0.139 0.000 1.084 64 L CA -0.068 54.852 54.840 0.133 0.000 0.816 64 L CB -0.113 42.019 42.059 0.122 0.000 0.967 64 L HN 0.586 nan 8.230 nan 0.000 0.460 65 I N 1.412 122.069 120.570 0.144 0.000 2.775 65 I HA -0.065 4.105 4.170 0.000 0.000 0.290 65 I C 0.990 177.251 176.117 0.240 0.000 1.203 65 I CA 0.527 61.932 61.300 0.175 0.000 1.433 65 I CB 0.211 38.335 38.000 0.207 0.000 1.354 65 I HN 0.241 nan 8.210 nan 0.000 0.579 66 T N 3.444 118.091 114.554 0.155 0.000 2.868 66 T HA 0.162 4.512 4.350 0.000 0.000 0.292 66 T C 1.117 175.782 174.700 -0.059 0.000 1.028 66 T CA -0.711 61.455 62.100 0.110 0.000 1.059 66 T CB 1.295 70.190 68.868 0.046 0.000 0.991 66 T HN 0.486 nan 8.240 nan 0.000 0.531 67 L N 1.881 122.915 121.223 -0.315 0.000 2.081 67 L HA -0.062 4.278 4.340 0.000 0.000 0.212 67 L C 2.600 179.302 176.870 -0.279 0.000 1.080 67 L CA 2.014 56.424 54.840 -0.718 0.000 0.754 67 L CB -1.286 40.432 42.059 -0.570 0.000 0.893 67 L HN 0.846 nan 8.230 nan 0.000 0.433 68 S N -0.521 115.095 115.700 -0.140 0.000 2.368 68 S HA -0.187 4.283 4.470 0.000 0.000 0.225 68 S C 1.769 176.329 174.600 -0.067 0.000 1.030 68 S CA 1.485 59.633 58.200 -0.087 0.000 0.999 68 S CB -0.319 62.849 63.200 -0.053 0.000 0.844 68 S HN 0.583 nan 8.310 nan 0.000 0.459 69 E N 0.210 120.392 120.200 -0.029 0.000 2.051 69 E HA -0.133 4.217 4.350 0.000 0.000 0.192 69 E C 1.803 178.408 176.600 0.008 0.000 0.991 69 E CA 1.117 57.519 56.400 0.003 0.000 0.799 69 E CB -0.226 29.502 29.700 0.048 0.000 0.748 69 E HN 0.501 nan 8.360 nan 0.000 0.449 70 F N 1.196 121.077 119.950 -0.115 0.000 2.134 70 F HA -0.212 4.315 4.527 0.000 0.000 0.299 70 F C 2.061 177.796 175.800 -0.109 0.000 1.097 70 F CA 1.039 58.980 58.000 -0.098 0.000 1.264 70 F CB -0.310 38.626 39.000 -0.107 0.000 1.001 70 F HN -0.196 nan 8.300 nan 0.000 0.479 71 V N 0.375 120.139 119.914 -0.251 0.000 2.407 71 V HA -0.277 3.843 4.120 0.000 0.000 0.248 71 V C 2.363 178.309 176.094 -0.247 0.000 1.055 71 V CA 2.045 64.175 62.300 -0.283 0.000 1.049 71 V CB -0.733 30.994 31.823 -0.160 0.000 0.662 71 V HN 0.343 nan 8.190 nan 0.000 0.455 72 E N 0.273 120.370 120.200 -0.172 0.000 2.070 72 E HA -0.257 4.093 4.350 0.000 0.000 0.197 72 E C 2.244 178.749 176.600 -0.158 0.000 1.004 72 E CA 1.677 58.000 56.400 -0.129 0.000 0.805 72 E CB -0.285 29.368 29.700 -0.078 0.000 0.744 72 E HN 0.530 nan 8.360 nan 0.000 0.451 73 Q N -0.154 119.524 119.800 -0.204 0.000 2.084 73 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 73 Q C 2.230 178.069 176.000 -0.269 0.000 0.978 73 Q CA 1.669 57.347 55.803 -0.209 0.000 0.844 73 Q CB -0.721 27.892 28.738 -0.209 0.000 0.898 73 Q HN 0.430 nan 8.270 nan 0.000 0.426 74 A N 0.401 122.973 122.820 -0.414 0.000 1.930 74 A HA -0.133 4.187 4.320 0.000 0.000 0.217 74 A C 2.335 179.773 177.584 -0.242 0.000 1.175 74 A CA 1.878 53.692 52.037 -0.370 0.000 0.627 74 A CB -0.695 18.021 19.000 -0.472 0.000 0.815 74 A HN 0.385 nan 8.150 nan 0.000 0.443 75 T N -0.258 114.175 114.554 -0.202 0.000 2.777 75 T HA -0.121 4.229 4.350 0.000 0.000 0.266 75 T C 2.053 176.694 174.700 -0.098 0.000 1.040 75 T CA 1.496 63.517 62.100 -0.132 0.000 1.141 75 T CB -0.230 68.576 68.868 -0.102 0.000 0.868 75 T HN 0.530 nan 8.240 nan 0.000 0.444 76 R N 0.506 120.945 120.500 -0.101 0.000 2.091 76 R HA -0.012 4.328 4.340 0.000 0.000 0.238 76 R C 2.423 178.675 176.300 -0.080 0.000 1.136 76 R CA 1.340 57.395 56.100 -0.076 0.000 0.959 76 R CB -0.605 29.654 30.300 -0.069 0.000 0.856 76 R HN 0.395 nan 8.270 nan 0.000 0.437 77 I N 0.002 120.505 120.570 -0.111 0.000 2.208 77 I HA -0.193 3.977 4.170 0.000 0.000 0.245 77 I C 2.463 178.529 176.117 -0.086 0.000 1.097 77 I CA 1.538 62.770 61.300 -0.114 0.000 1.363 77 I CB -0.574 37.337 38.000 -0.147 0.000 1.051 77 I HN 0.327 nan 8.210 nan 0.000 0.413 78 G N 0.415 109.160 108.800 -0.093 0.000 2.509 78 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 78 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 78 G C 1.743 176.700 174.900 0.096 0.000 1.124 78 G CA 0.125 45.196 45.100 -0.050 0.000 0.776 78 G HN 0.328 nan 8.290 nan 0.000 0.547 79 R N -0.336 120.183 120.500 0.031 0.000 2.193 79 R HA 0.052 4.392 4.340 0.000 0.000 0.213 79 R C 2.237 178.546 176.300 0.015 0.000 1.055 79 R CA 1.277 57.397 56.100 0.032 0.000 0.995 79 R CB 0.031 30.331 30.300 -0.000 0.000 0.893 79 R HN 0.500 nan 8.270 nan 0.000 0.459 80 V N -3.835 116.079 119.914 -0.001 0.000 3.612 80 V HA 0.417 4.537 4.120 0.000 0.000 0.268 80 V C 0.745 176.834 176.094 -0.009 0.000 1.365 80 V CA -0.136 62.157 62.300 -0.012 0.000 1.044 80 V CB 0.291 32.095 31.823 -0.031 0.000 0.820 80 V HN 0.028 nan 8.190 nan 0.000 0.444 81 A N 1.340 124.156 122.820 -0.007 0.000 2.524 81 A HA 0.463 4.783 4.320 0.000 0.000 0.250 81 A C 1.084 178.672 177.584 0.007 0.000 1.078 81 A CA 0.142 52.170 52.037 -0.016 0.000 0.761 81 A CB -0.046 18.932 19.000 -0.036 0.000 1.012 81 A HN 0.592 nan 8.150 nan 0.000 0.500 82 R N 1.250 121.752 120.500 0.003 0.000 2.437 82 R HA 0.210 4.551 4.340 0.000 0.000 0.257 82 R C 0.155 176.467 176.300 0.020 0.000 0.927 82 R CA 0.026 56.134 56.100 0.014 0.000 1.078 82 R CB 0.032 30.339 30.300 0.012 0.000 1.161 82 R HN 0.803 nan 8.270 nan 0.000 0.529 83 L N -1.068 120.166 121.223 0.018 0.000 2.334 83 L HA 0.743 5.083 4.340 0.000 0.000 0.273 83 L C -2.665 174.215 176.870 0.016 0.000 1.013 83 L CA -2.667 52.192 54.840 0.032 0.000 0.816 83 L CB 1.184 43.276 42.059 0.055 0.000 1.278 83 L HN -0.275 nan 8.230 nan 0.000 0.431 84 P HA 0.116 nan 4.420 nan 0.000 0.268 84 P C -0.830 176.426 177.300 -0.074 0.000 1.205 84 P CA -0.086 63.005 63.100 -0.014 0.000 0.771 84 P CB 1.453 33.205 31.700 0.086 0.000 0.858 85 V N 4.758 124.575 119.914 -0.163 0.000 2.540 85 V HA 0.364 4.484 4.120 0.000 0.000 0.302 85 V C 0.509 176.455 176.094 -0.246 0.000 1.035 85 V CA -0.713 61.491 62.300 -0.159 0.000 0.873 85 V CB 1.744 33.492 31.823 -0.125 0.000 0.992 85 V HN 0.359 nan 8.190 nan 0.000 0.428 86 I N 3.577 124.028 120.570 -0.200 0.000 2.353 86 I HA 0.661 4.832 4.170 0.000 0.000 0.293 86 I C 0.535 176.622 176.117 -0.049 0.000 0.992 86 I CA -0.172 61.017 61.300 -0.185 0.000 1.268 86 I CB 1.577 39.510 38.000 -0.113 0.000 1.387 86 I HN 0.694 nan 8.210 nan 0.000 0.478 87 A N 4.097 126.911 122.820 -0.010 0.000 2.276 87 A HA 0.378 4.698 4.320 0.000 0.000 0.316 87 A C -0.588 177.095 177.584 0.165 0.000 1.229 87 A CA -0.537 51.588 52.037 0.146 0.000 0.851 87 A CB 0.591 19.702 19.000 0.185 0.000 1.165 87 A HN 0.722 nan 8.150 nan 0.000 0.513 88 D N 2.654 123.174 120.400 0.200 0.000 2.352 88 D HA 0.401 5.042 4.640 0.000 0.000 0.245 88 D C 0.616 176.886 176.300 -0.049 0.000 1.224 88 D CA 0.463 54.511 54.000 0.080 0.000 0.879 88 D CB 0.903 41.742 40.800 0.066 0.000 1.057 88 D HN 0.438 nan 8.370 nan 0.000 0.491 89 A N 4.032 126.834 122.820 -0.030 0.000 2.507 89 A HA 0.253 4.573 4.320 0.000 0.000 0.270 89 A C 0.762 178.276 177.584 -0.117 0.000 1.318 89 A CA -0.239 51.778 52.037 -0.033 0.000 0.924 89 A CB -0.272 18.794 19.000 0.110 0.000 1.061 89 A HN 0.651 nan 8.150 nan 0.000 0.516 90 D N 0.027 120.321 120.400 -0.177 0.000 3.417 90 D HA -0.268 4.372 4.640 0.000 0.000 0.163 90 D C 0.885 177.156 176.300 -0.048 0.000 1.070 90 D CA 2.200 56.117 54.000 -0.137 0.000 1.047 90 D CB -0.610 40.039 40.800 -0.250 0.000 0.514 90 D HN 0.754 nan 8.370 nan 0.000 0.532 91 H N 0.738 119.654 119.070 -0.257 0.000 2.538 91 H HA 0.442 4.999 4.556 0.000 0.000 0.286 91 H C 1.358 176.615 175.328 -0.118 0.000 1.035 91 H CA 1.088 57.039 56.048 -0.161 0.000 1.169 91 H CB -0.250 29.422 29.762 -0.149 0.000 1.417 91 H HN 0.844 nan 8.280 nan 0.000 0.567 92 G N 0.909 109.496 108.800 -0.354 0.000 2.160 92 G HA2 -0.368 3.592 3.960 0.000 0.000 0.251 92 G HA3 -0.368 3.592 3.960 0.000 0.000 0.251 92 G C -0.082 174.651 174.900 -0.280 0.000 1.008 92 G CA 0.072 45.054 45.100 -0.196 0.000 0.724 92 G HN 0.553 nan 8.290 nan 0.000 0.514 93 Y N -2.599 117.151 120.300 -0.916 0.000 4.272 93 Y HA -0.063 4.487 4.550 0.000 0.000 0.232 93 Y C 1.717 177.436 175.900 -0.302 0.000 1.149 93 Y CA 2.029 59.802 58.100 -0.544 0.000 1.961 93 Y CB -1.392 36.955 38.460 -0.189 0.000 1.611 93 Y HN 1.927 nan 8.280 nan 0.000 0.682 94 G N -0.835 107.782 108.800 -0.306 0.000 2.403 94 G HA2 0.233 4.193 3.960 0.000 0.000 0.223 94 G HA3 0.233 4.193 3.960 0.000 0.000 0.223 94 G C -0.540 174.359 174.900 -0.001 0.000 1.287 94 G CA -0.478 44.614 45.100 -0.013 0.000 0.982 94 G HN 0.508 nan 8.290 nan 0.000 0.471 95 N N 0.230 118.942 118.700 0.020 0.000 2.332 95 N HA 0.556 5.297 4.740 0.000 0.000 0.282 95 N C 1.755 177.264 175.510 -0.003 0.000 1.288 95 N CA 0.976 54.037 53.050 0.018 0.000 0.949 95 N CB 0.054 38.555 38.487 0.024 0.000 1.108 95 N HN 1.335 nan 8.380 nan 0.000 0.542 96 A N -0.762 122.059 122.820 0.002 0.000 1.972 96 A HA -0.048 4.272 4.320 0.000 0.000 0.219 96 A C 2.206 179.787 177.584 -0.005 0.000 1.169 96 A CA 1.101 53.135 52.037 -0.005 0.000 0.635 96 A CB -1.030 17.971 19.000 0.001 0.000 0.810 96 A HN 0.599 nan 8.150 nan 0.000 0.446 97 L N -0.957 120.266 121.223 -0.000 0.000 2.109 97 L HA -0.155 4.185 4.340 0.000 0.000 0.207 97 L C 2.182 179.051 176.870 -0.002 0.000 1.086 97 L CA 1.473 56.313 54.840 0.000 0.000 0.760 97 L CB -0.748 41.314 42.059 0.004 0.000 0.910 97 L HN 0.410 nan 8.230 nan 0.000 0.437 98 N N -0.133 118.566 118.700 -0.002 0.000 2.166 98 N HA -0.163 4.577 4.740 0.000 0.000 0.186 98 N C 1.834 177.339 175.510 -0.009 0.000 1.019 98 N CA 1.097 54.146 53.050 -0.002 0.000 0.856 98 N CB -0.356 38.131 38.487 0.001 0.000 0.993 98 N HN -0.003 nan 8.380 nan 0.000 0.426 99 V N 1.267 121.166 119.914 -0.024 0.000 2.324 99 V HA -0.314 3.806 4.120 0.000 0.000 0.250 99 V C 2.124 178.212 176.094 -0.010 0.000 1.060 99 V CA 1.717 64.003 62.300 -0.024 0.000 1.042 99 V CB -0.525 31.277 31.823 -0.035 0.000 0.650 99 V HN 0.388 nan 8.190 nan 0.000 0.450 100 M N -1.127 118.468 119.600 -0.008 0.000 2.159 100 M HA -0.168 4.312 4.480 0.000 0.000 0.263 100 M C 2.423 178.720 176.300 -0.005 0.000 1.063 100 M CA 1.754 57.051 55.300 -0.005 0.000 1.110 100 M CB -0.493 32.105 32.600 -0.004 0.000 1.374 100 M HN 0.211 nan 8.290 nan 0.000 0.411 101 R N -0.200 120.297 120.500 -0.006 0.000 2.081 101 R HA -0.124 4.217 4.340 0.000 0.000 0.235 101 R C 2.493 178.786 176.300 -0.013 0.000 1.131 101 R CA 2.034 58.127 56.100 -0.011 0.000 0.960 101 R CB -0.905 29.387 30.300 -0.013 0.000 0.856 101 R HN 0.513 nan 8.270 nan 0.000 0.436 102 T N -0.679 113.874 114.554 -0.001 0.000 2.788 102 T HA -0.072 4.279 4.350 0.000 0.000 0.268 102 T C 2.050 176.759 174.700 0.015 0.000 1.044 102 T CA 1.330 63.439 62.100 0.014 0.000 1.139 102 T CB -0.278 68.639 68.868 0.083 0.000 0.867 102 T HN -0.026 nan 8.240 nan 0.000 0.454 103 V N 1.233 121.151 119.914 0.008 0.000 2.270 103 V HA -0.111 4.009 4.120 0.000 0.000 0.245 103 V C 2.953 179.042 176.094 -0.008 0.000 1.043 103 V CA 1.649 63.950 62.300 0.002 0.000 1.014 103 V CB -0.781 31.042 31.823 -0.000 0.000 0.645 103 V HN 0.416 nan 8.190 nan 0.000 0.447 104 V N 0.017 119.925 119.914 -0.009 0.000 2.231 104 V HA -0.281 3.839 4.120 0.000 0.000 0.248 104 V C 2.657 178.737 176.094 -0.023 0.000 1.054 104 V CA 2.194 64.486 62.300 -0.013 0.000 1.015 104 V CB -0.753 31.062 31.823 -0.012 0.000 0.638 104 V HN 0.559 nan 8.190 nan 0.000 0.444 105 E N -0.003 120.179 120.200 -0.030 0.000 2.070 105 E HA -0.232 4.118 4.350 0.000 0.000 0.197 105 E C 2.122 178.685 176.600 -0.061 0.000 1.004 105 E CA 1.553 57.925 56.400 -0.047 0.000 0.805 105 E CB -0.455 29.210 29.700 -0.059 0.000 0.744 105 E HN 0.554 nan 8.360 nan 0.000 0.451 106 L N 0.390 121.584 121.223 -0.048 0.000 2.209 106 L HA -0.040 4.300 4.340 0.000 0.000 0.207 106 L C 2.582 179.398 176.870 -0.090 0.000 1.094 106 L CA 0.654 55.452 54.840 -0.070 0.000 0.790 106 L CB -0.224 41.826 42.059 -0.014 0.000 0.932 106 L HN 0.113 nan 8.230 nan 0.000 0.447 107 E N 0.746 120.911 120.200 -0.058 0.000 2.047 107 E HA -0.257 4.093 4.350 0.000 0.000 0.191 107 E C 2.348 178.915 176.600 -0.057 0.000 0.987 107 E CA 0.968 57.335 56.400 -0.054 0.000 0.799 107 E CB 0.109 29.798 29.700 -0.019 0.000 0.752 107 E HN 0.279 nan 8.360 nan 0.000 0.449 108 R N 0.103 120.580 120.500 -0.038 0.000 2.073 108 R HA -0.134 4.207 4.340 0.000 0.000 0.234 108 R C 2.275 178.551 176.300 -0.040 0.000 1.134 108 R CA 1.328 57.421 56.100 -0.012 0.000 0.952 108 R CB -0.344 29.949 30.300 -0.011 0.000 0.850 108 R HN 0.204 nan 8.270 nan 0.000 0.433 109 A N -0.502 122.256 122.820 -0.104 0.000 2.032 109 A HA -0.045 4.275 4.320 0.000 0.000 0.221 109 A C 1.530 178.907 177.584 -0.345 0.000 1.165 109 A CA 1.727 53.669 52.037 -0.158 0.000 0.645 109 A CB -0.485 18.410 19.000 -0.176 0.000 0.807 109 A HN 0.664 nan 8.150 nan 0.000 0.453 110 G N -2.660 105.851 108.800 -0.481 0.000 2.148 110 G HA2 -0.095 3.865 3.960 0.000 0.000 0.157 110 G HA3 -0.095 3.865 3.960 0.000 0.000 0.157 110 G C -0.039 174.501 174.900 -0.600 0.000 1.012 110 G CA -0.075 44.376 45.100 -1.083 0.000 0.677 110 G HN 0.344 nan 8.290 nan 0.000 0.506 111 I N 1.477 121.842 120.570 -0.341 0.000 2.813 111 I HA 0.500 4.671 4.170 0.000 0.000 0.287 111 I C 1.718 177.711 176.117 -0.206 0.000 1.196 111 I CA 0.854 62.011 61.300 -0.240 0.000 1.421 111 I CB 1.365 39.257 38.000 -0.181 0.000 1.365 111 I HN 0.378 nan 8.210 nan 0.000 0.591 112 A N 5.459 128.136 122.820 -0.240 0.000 1.984 112 A HA 0.685 5.005 4.320 0.000 0.000 0.214 112 A C 0.737 178.128 177.584 -0.321 0.000 1.173 112 A CA 1.055 52.934 52.037 -0.264 0.000 0.673 112 A CB -0.181 18.621 19.000 -0.329 0.000 0.830 112 A HN 0.849 nan 8.150 nan 0.000 0.453 113 A N -0.950 121.643 122.820 -0.379 0.000 2.604 113 A HA 0.643 4.963 4.320 0.000 0.000 0.295 113 A C -1.246 176.238 177.584 -0.168 0.000 1.067 113 A CA -0.447 51.420 52.037 -0.284 0.000 0.683 113 A CB 0.745 19.446 19.000 -0.498 0.000 1.281 113 A HN 1.149 nan 8.150 nan 0.000 0.407 114 L N -1.289 119.894 121.223 -0.068 0.000 2.415 114 L HA 0.988 5.328 4.340 0.000 0.000 0.256 114 L C -0.184 176.688 176.870 0.004 0.000 1.010 114 L CA -0.437 54.395 54.840 -0.013 0.000 0.826 114 L CB 1.936 44.006 42.059 0.018 0.000 1.405 114 L HN 0.881 nan 8.230 nan 0.000 0.410 115 T N -0.347 114.216 114.554 0.015 0.000 2.823 115 T HA 0.792 5.142 4.350 0.000 0.000 0.279 115 T C -0.420 174.273 174.700 -0.012 0.000 0.998 115 T CA -0.522 61.580 62.100 0.004 0.000 0.994 115 T CB 1.271 70.146 68.868 0.012 0.000 0.960 115 T HN 0.565 nan 8.240 nan 0.000 0.448 116 I N 3.482 124.029 120.570 -0.040 0.000 2.389 116 I HA 0.345 4.515 4.170 0.000 0.000 0.288 116 I C 0.500 176.571 176.117 -0.077 0.000 0.999 116 I CA -0.656 60.608 61.300 -0.060 0.000 1.129 116 I CB 1.485 39.436 38.000 -0.081 0.000 1.288 116 I HN 0.929 nan 8.210 nan 0.000 0.444 117 E N 4.545 124.720 120.200 -0.042 0.000 2.250 117 E HA 0.303 4.653 4.350 0.000 0.000 0.269 117 E C -0.621 175.973 176.600 -0.010 0.000 1.018 117 E CA -0.557 55.830 56.400 -0.022 0.000 0.873 117 E CB 1.500 31.200 29.700 -0.000 0.000 1.134 117 E HN 0.573 nan 8.360 nan 0.000 0.403 118 D N 0.666 121.078 120.400 0.020 0.000 2.342 118 D HA 0.034 4.674 4.640 0.000 0.000 0.221 118 D C -0.262 176.064 176.300 0.044 0.000 1.101 118 D CA -0.329 53.702 54.000 0.051 0.000 0.837 118 D CB -0.014 40.873 40.800 0.146 0.000 0.938 118 D HN 0.242 nan 8.370 nan 0.000 0.508 119 T N 1.115 115.680 114.554 0.018 0.000 2.928 119 T HA 0.043 4.393 4.350 0.000 0.000 0.305 119 T C 0.337 175.006 174.700 -0.052 0.000 1.035 119 T CA -0.492 61.597 62.100 -0.017 0.000 1.145 119 T CB 0.843 69.686 68.868 -0.042 0.000 0.963 119 T HN 0.228 nan 8.240 nan 0.000 0.545 120 L N 5.304 126.493 121.223 -0.056 0.000 2.363 120 L HA 0.438 4.778 4.340 0.000 0.000 0.286 120 L C -1.059 175.712 176.870 -0.165 0.000 1.106 120 L CA -0.166 54.630 54.840 -0.073 0.000 0.859 120 L CB -0.273 41.766 42.059 -0.033 0.000 1.223 120 L HN 0.522 nan 8.230 nan 0.000 0.446 121 L N 6.699 127.722 121.223 -0.334 0.000 2.354 121 L HA 0.686 5.026 4.340 0.000 0.000 0.269 121 L C -1.989 174.620 176.870 -0.435 0.000 1.005 121 L CA -1.850 52.670 54.840 -0.533 0.000 0.819 121 L CB 1.891 43.360 42.059 -0.982 0.000 1.311 121 L HN 0.496 nan 8.230 nan 0.000 0.423 122 P HA 0.211 nan 4.420 nan 0.000 0.279 122 P C -0.796 176.435 177.300 -0.115 0.000 1.282 122 P CA -0.584 62.413 63.100 -0.171 0.000 0.788 122 P CB 0.557 32.223 31.700 -0.058 0.000 1.139 123 A N 0.665 123.424 122.820 -0.101 0.000 2.580 123 A HA -0.051 4.270 4.320 0.000 0.000 0.244 123 A C 0.599 178.164 177.584 -0.031 0.000 1.045 123 A CA 0.377 52.360 52.037 -0.089 0.000 0.761 123 A CB -0.872 18.044 19.000 -0.139 0.000 0.962 123 A HN 0.464 nan 8.150 nan 0.000 0.512 124 Q N 0.864 120.655 119.800 -0.016 0.000 2.299 124 Q HA 0.355 4.695 4.340 0.000 0.000 0.246 124 Q C 0.020 176.068 176.000 0.081 0.000 0.935 124 Q CA -0.377 55.452 55.803 0.043 0.000 0.887 124 Q CB 1.065 29.823 28.738 0.034 0.000 1.223 124 Q HN 0.741 nan 8.270 nan 0.000 0.439 130 T N 2.226 116.755 114.554 -0.042 0.000 2.597 130 T HA -0.014 4.336 4.350 0.000 0.000 0.216 130 T C -0.065 174.625 174.700 -0.017 0.000 0.863 130 T CA 0.838 62.921 62.100 -0.028 0.000 3.853 130 T CB -1.955 66.906 68.868 -0.012 0.000 0.620 130 T HN 0.451 nan 8.240 nan 0.000 0.218 131 D N 1.356 121.744 120.400 -0.020 0.000 2.411 131 D HA 0.386 5.026 4.640 0.000 0.000 0.251 131 D C -0.015 176.285 176.300 -0.001 0.000 1.201 131 D CA -0.435 53.560 54.000 -0.009 0.000 0.996 131 D CB 0.737 41.532 40.800 -0.009 0.000 1.101 131 D HN 0.249 nan 8.370 nan 0.000 0.504 132 L N 0.567 121.797 121.223 0.012 0.000 2.362 132 L HA 0.401 4.741 4.340 0.000 0.000 0.271 132 L C 0.008 176.897 176.870 0.031 0.000 1.002 132 L CA -0.817 54.039 54.840 0.027 0.000 0.818 132 L CB 1.566 43.648 42.059 0.038 0.000 1.298 132 L HN 0.309 nan 8.230 nan 0.000 0.420 133 I N -0.075 120.520 120.570 0.043 0.000 2.882 133 I HA 0.296 4.466 4.170 0.000 0.000 0.286 133 I C 0.692 176.846 176.117 0.062 0.000 1.139 133 I CA -0.844 60.486 61.300 0.049 0.000 1.379 133 I CB 0.823 38.856 38.000 0.054 0.000 1.410 133 I HN 0.783 nan 8.210 nan 0.000 0.594 134 C N 4.016 123.347 119.300 0.053 0.000 2.741 134 C HA 0.087 4.547 4.460 0.000 0.000 0.403 134 C C 1.978 177.016 174.990 0.080 0.000 1.282 134 C CA -0.126 58.923 59.018 0.052 0.000 2.053 134 C CB 0.745 28.508 27.740 0.038 0.000 2.731 134 C HN 0.866 nan 8.230 nan 0.000 0.680 135 V N 1.965 121.915 119.914 0.059 0.000 2.490 135 V HA -0.116 4.004 4.120 0.000 0.000 0.250 135 V C 2.597 178.760 176.094 0.115 0.000 1.061 135 V CA 2.693 65.034 62.300 0.069 0.000 1.064 135 V CB -0.547 31.254 31.823 -0.036 0.000 0.670 135 V HN 1.015 nan 8.190 nan 0.000 0.461 136 E N -0.698 119.546 120.200 0.074 0.000 2.031 136 E HA -0.272 4.078 4.350 0.000 0.000 0.193 136 E C 2.157 178.806 176.600 0.082 0.000 0.994 136 E CA 1.450 57.892 56.400 0.070 0.000 0.800 136 E CB -0.447 29.280 29.700 0.044 0.000 0.752 136 E HN 0.898 nan 8.360 nan 0.000 0.447 137 E N -0.301 119.943 120.200 0.074 0.000 2.085 137 E HA -0.181 4.169 4.350 0.000 0.000 0.194 137 E C 2.354 178.998 176.600 0.073 0.000 0.994 137 E CA 1.276 57.715 56.400 0.064 0.000 0.801 137 E CB -0.511 29.221 29.700 0.054 0.000 0.743 137 E HN 0.384 nan 8.360 nan 0.000 0.453 138 G N 0.390 109.267 108.800 0.128 0.000 2.418 138 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 138 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 138 G C 1.666 176.603 174.900 0.061 0.000 1.158 138 G CA 0.860 46.024 45.100 0.106 0.000 0.771 138 G HN 0.243 nan 8.290 nan 0.000 0.545 139 V N 1.470 121.533 119.914 0.249 0.000 2.332 139 V HA -0.099 4.021 4.120 0.000 0.000 0.248 139 V C 3.103 179.238 176.094 0.069 0.000 1.055 139 V CA 2.145 64.563 62.300 0.196 0.000 1.038 139 V CB -0.916 31.017 31.823 0.184 0.000 0.651 139 V HN 0.450 nan 8.190 nan 0.000 0.450 140 G N -0.853 107.979 108.800 0.054 0.000 2.443 140 G HA2 -0.195 3.766 3.960 0.000 0.000 0.219 140 G HA3 -0.195 3.766 3.960 0.000 0.000 0.219 140 G C 1.646 176.548 174.900 0.003 0.000 1.131 140 G CA 0.509 45.626 45.100 0.028 0.000 0.775 140 G HN 0.471 nan 8.290 nan 0.000 0.547 141 K N -0.182 120.208 120.400 -0.017 0.000 2.155 141 K HA 0.054 4.374 4.320 0.000 0.000 0.203 141 K C 2.280 178.842 176.600 -0.063 0.000 1.052 141 K CA 0.480 56.741 56.287 -0.042 0.000 0.948 141 K CB -0.061 32.404 32.500 -0.059 0.000 0.728 141 K HN 0.199 nan 8.250 nan 0.000 0.448 142 I N 1.091 121.607 120.570 -0.090 0.000 2.286 142 I HA -0.165 4.005 4.170 0.000 0.000 0.245 142 I C 2.120 178.218 176.117 -0.031 0.000 1.104 142 I CA 1.308 62.553 61.300 -0.092 0.000 1.397 142 I CB -0.917 36.997 38.000 -0.143 0.000 1.072 142 I HN 0.125 nan 8.210 nan 0.000 0.417 143 R N 0.843 121.338 120.500 -0.007 0.000 2.081 143 R HA -0.098 4.242 4.340 0.000 0.000 0.235 143 R C 2.397 178.699 176.300 0.003 0.000 1.131 143 R CA 1.514 57.619 56.100 0.009 0.000 0.960 143 R CB -0.392 29.921 30.300 0.021 0.000 0.856 143 R HN 0.351 nan 8.270 nan 0.000 0.436 144 A N 1.379 124.198 122.820 -0.003 0.000 1.877 144 A HA -0.147 4.173 4.320 0.000 0.000 0.216 144 A C 2.407 179.987 177.584 -0.007 0.000 1.186 144 A CA 1.740 53.775 52.037 -0.004 0.000 0.620 144 A CB -0.764 18.232 19.000 -0.006 0.000 0.822 144 A HN 0.400 nan 8.150 nan 0.000 0.443 145 A N -0.359 122.452 122.820 -0.015 0.000 1.917 145 A HA -0.120 4.201 4.320 0.000 0.000 0.219 145 A C 2.185 179.767 177.584 -0.003 0.000 1.182 145 A CA 1.702 53.731 52.037 -0.013 0.000 0.633 145 A CB -0.644 18.340 19.000 -0.026 0.000 0.819 145 A HN 0.487 nan 8.150 nan 0.000 0.448 146 L N -1.150 120.073 121.223 -0.000 0.000 2.156 146 L HA -0.149 4.191 4.340 0.000 0.000 0.208 146 L C 2.612 179.490 176.870 0.012 0.000 1.095 146 L CA 1.468 56.314 54.840 0.010 0.000 0.770 146 L CB -0.360 41.708 42.059 0.015 0.000 0.914 146 L HN 0.469 nan 8.230 nan 0.000 0.439 147 E N 0.792 120.997 120.200 0.009 0.000 2.051 147 E HA -0.220 4.130 4.350 0.000 0.000 0.192 147 E C 2.150 178.755 176.600 0.007 0.000 0.991 147 E CA 1.656 58.062 56.400 0.009 0.000 0.799 147 E CB -0.174 29.531 29.700 0.007 0.000 0.748 147 E HN 0.342 nan 8.360 nan 0.000 0.449 148 A N 0.893 123.715 122.820 0.004 0.000 2.019 148 A HA -0.152 4.169 4.320 0.000 0.000 0.219 148 A C 1.543 179.130 177.584 0.004 0.000 1.164 148 A CA 0.898 52.936 52.037 0.002 0.000 0.644 148 A CB -0.655 18.345 19.000 -0.001 0.000 0.805 148 A HN 0.237 nan 8.150 nan 0.000 0.449 149 R N -0.108 120.396 120.500 0.008 0.000 2.585 149 R HA 0.202 4.542 4.340 0.000 0.000 0.275 149 R C 0.415 176.723 176.300 0.014 0.000 1.018 149 R CA 0.376 56.483 56.100 0.012 0.000 1.072 149 R CB 0.492 30.803 30.300 0.019 0.000 0.953 149 R HN 0.069 nan 8.270 nan 0.000 0.419 150 V N 2.088 122.011 119.914 0.015 0.000 2.721 150 V HA -0.016 4.104 4.120 0.000 0.000 0.236 150 V C 0.380 176.487 176.094 0.020 0.000 1.116 150 V CA 0.682 62.990 62.300 0.013 0.000 1.148 150 V CB -0.194 31.633 31.823 0.007 0.000 0.886 150 V HN 0.795 nan 8.190 nan 0.000 0.490 151 D N 2.060 122.481 120.400 0.034 0.000 2.339 151 D HA 0.108 4.749 4.640 0.000 0.000 0.256 151 D C -1.589 174.759 176.300 0.080 0.000 1.214 151 D CA -2.105 51.932 54.000 0.063 0.000 0.877 151 D CB 1.786 42.651 40.800 0.108 0.000 1.111 151 D HN 0.141 nan 8.370 nan 0.000 0.478 152 P HA -0.043 nan 4.420 nan 0.000 0.223 152 P C 0.890 178.248 177.300 0.097 0.000 1.151 152 P CA 0.492 63.639 63.100 0.078 0.000 0.787 152 P CB 0.137 31.877 31.700 0.067 0.000 0.788 153 A N -0.403 122.503 122.820 0.143 0.000 2.172 153 A HA -0.041 4.279 4.320 0.000 0.000 0.216 153 A C 1.140 178.772 177.584 0.080 0.000 1.154 153 A CA 0.142 52.243 52.037 0.106 0.000 0.701 153 A CB -1.303 17.734 19.000 0.063 0.000 0.789 153 A HN 0.233 nan 8.150 nan 0.000 0.465 154 L N 1.278 122.548 121.223 0.078 0.000 2.462 154 L HA 0.220 4.560 4.340 0.000 0.000 0.272 154 L C -0.162 176.739 176.870 0.052 0.000 1.166 154 L CA 0.712 55.579 54.840 0.044 0.000 0.880 154 L CB 0.483 42.559 42.059 0.029 0.000 1.142 154 L HN 0.111 nan 8.230 nan 0.000 0.473 155 T N 6.896 121.483 114.554 0.055 0.000 2.743 155 T HA 0.441 4.791 4.350 0.000 0.000 0.293 155 T C 0.037 174.767 174.700 0.049 0.000 0.945 155 T CA -0.252 61.903 62.100 0.092 0.000 1.030 155 T CB 0.358 69.359 68.868 0.222 0.000 0.912 155 T HN 0.304 nan 8.240 nan 0.000 0.483 156 I N 5.192 125.790 120.570 0.047 0.000 2.307 156 I HA 0.394 4.564 4.170 0.000 0.000 0.289 156 I C 0.009 176.143 176.117 0.029 0.000 1.021 156 I CA -0.540 60.774 61.300 0.024 0.000 1.224 156 I CB 0.739 38.746 38.000 0.012 0.000 1.376 156 I HN 0.561 nan 8.210 nan 0.000 0.470 157 I N 5.206 125.790 120.570 0.023 0.000 2.404 157 I HA 0.502 4.672 4.170 0.000 0.000 0.293 157 I C 0.376 176.487 176.117 -0.011 0.000 0.992 157 I CA -0.611 60.705 61.300 0.027 0.000 1.149 157 I CB 2.033 40.069 38.000 0.059 0.000 1.315 157 I HN 0.593 nan 8.210 nan 0.000 0.446 158 A N 6.534 129.342 122.820 -0.020 0.000 2.260 158 A HA 0.644 4.964 4.320 0.000 0.000 0.308 158 A C -0.215 177.364 177.584 -0.008 0.000 1.254 158 A CA -0.487 51.498 52.037 -0.086 0.000 0.874 158 A CB 0.551 19.461 19.000 -0.149 0.000 1.153 158 A HN 0.810 nan 8.150 nan 0.000 0.527 159 R N 1.816 122.300 120.500 -0.027 0.000 2.393 159 R HA 0.637 4.977 4.340 0.000 0.000 0.310 159 R C -0.569 175.775 176.300 0.073 0.000 0.968 159 R CA 0.007 56.121 56.100 0.024 0.000 0.867 159 R CB 1.435 31.739 30.300 0.006 0.000 1.124 159 R HN 0.673 nan 8.270 nan 0.000 0.450 160 T N 1.777 116.388 114.554 0.095 0.000 2.901 160 T HA 0.300 4.650 4.350 0.000 0.000 0.293 160 T C -1.412 173.322 174.700 0.057 0.000 1.084 160 T CA -0.818 61.347 62.100 0.107 0.000 1.008 160 T CB 1.294 70.258 68.868 0.160 0.000 1.170 160 T HN 0.627 nan 8.240 nan 0.000 0.509 161 N N 1.368 120.101 118.700 0.055 0.000 2.426 161 N HA 0.538 5.278 4.740 0.000 0.000 0.257 161 N C 0.457 175.993 175.510 0.044 0.000 1.002 161 N CA -0.243 52.835 53.050 0.046 0.000 0.942 161 N CB 1.381 39.896 38.487 0.048 0.000 1.112 161 N HN 0.658 nan 8.380 nan 0.000 0.499 162 A N 3.220 126.062 122.820 0.037 0.000 2.147 162 A HA 0.032 4.352 4.320 0.000 0.000 0.211 162 A C 1.740 179.399 177.584 0.126 0.000 1.160 162 A CA 0.345 52.418 52.037 0.060 0.000 0.781 162 A CB -0.317 18.669 19.000 -0.024 0.000 0.842 162 A HN 0.805 nan 8.150 nan 0.000 0.475 163 E N -0.449 119.811 120.200 0.100 0.000 2.085 163 E HA -0.202 4.148 4.350 0.000 0.000 0.194 163 E C 1.489 178.130 176.600 0.069 0.000 0.994 163 E CA 1.223 57.681 56.400 0.097 0.000 0.801 163 E CB -0.054 29.692 29.700 0.077 0.000 0.743 163 E HN 0.433 nan 8.360 nan 0.000 0.453 164 L N 0.986 122.242 121.223 0.055 0.000 2.046 164 L HA 0.103 4.443 4.340 0.000 0.000 0.203 164 L C 1.455 178.346 176.870 0.034 0.000 1.111 164 L CA 0.858 55.719 54.840 0.036 0.000 0.769 164 L CB -0.965 41.110 42.059 0.028 0.000 0.914 164 L HN 0.238 nan 8.230 nan 0.000 0.448 165 I N 0.056 120.648 120.570 0.037 0.000 3.003 165 I HA 0.019 4.189 4.170 0.000 0.000 0.294 165 I C 0.344 176.486 176.117 0.043 0.000 1.237 165 I CA -0.548 60.771 61.300 0.032 0.000 1.417 165 I CB -0.048 37.968 38.000 0.028 0.000 1.340 165 I HN 0.394 nan 8.210 nan 0.000 0.594 166 D N 4.858 125.277 120.400 0.031 0.000 2.362 166 D HA -0.039 4.601 4.640 0.000 0.000 0.242 166 D C 0.944 177.279 176.300 0.057 0.000 1.132 166 D CA -0.490 53.529 54.000 0.032 0.000 0.907 166 D CB 2.139 42.948 40.800 0.015 0.000 1.195 166 D HN 0.557 nan 8.370 nan 0.000 0.429 167 V N 1.955 121.918 119.914 0.082 0.000 2.568 167 V HA -0.262 3.858 4.120 0.000 0.000 0.253 167 V C 1.454 177.590 176.094 0.070 0.000 1.072 167 V CA 2.140 64.516 62.300 0.126 0.000 1.084 167 V CB -0.536 31.398 31.823 0.184 0.000 0.676 167 V HN 0.523 nan 8.190 nan 0.000 0.469 168 D N 0.779 121.207 120.400 0.046 0.000 2.103 168 D HA -0.168 4.472 4.640 0.000 0.000 0.190 168 D C 2.274 178.582 176.300 0.014 0.000 0.997 168 D CA 2.035 56.053 54.000 0.030 0.000 0.833 168 D CB -0.598 40.214 40.800 0.020 0.000 0.961 168 D HN 0.550 nan 8.370 nan 0.000 0.447 169 A N 0.466 123.291 122.820 0.008 0.000 1.948 169 A HA -0.187 4.133 4.320 0.000 0.000 0.220 169 A C 2.555 180.125 177.584 -0.024 0.000 1.177 169 A CA 1.703 53.735 52.037 -0.009 0.000 0.636 169 A CB -0.785 18.214 19.000 -0.001 0.000 0.815 169 A HN 0.187 nan 8.150 nan 0.000 0.449 170 V N -0.162 119.751 119.914 -0.002 0.000 2.427 170 V HA -0.233 3.887 4.120 0.000 0.000 0.248 170 V C 2.373 178.446 176.094 -0.036 0.000 1.051 170 V CA 1.856 64.147 62.300 -0.015 0.000 1.048 170 V CB -0.635 31.194 31.823 0.010 0.000 0.666 170 V HN 0.574 nan 8.190 nan 0.000 0.456 171 I N -0.457 120.107 120.570 -0.010 0.000 2.286 171 I HA -0.239 3.931 4.170 0.000 0.000 0.248 171 I C 2.721 178.816 176.117 -0.036 0.000 1.115 171 I CA 1.351 62.651 61.300 0.000 0.000 1.392 171 I CB -0.333 37.697 38.000 0.049 0.000 1.065 171 I HN 0.358 nan 8.210 nan 0.000 0.418 172 Q N 1.283 121.051 119.800 -0.053 0.000 1.967 172 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 172 Q C 2.387 178.287 176.000 -0.167 0.000 0.985 172 Q CA 1.866 57.619 55.803 -0.083 0.000 0.839 172 Q CB -0.186 28.512 28.738 -0.066 0.000 0.906 172 Q HN 0.411 nan 8.270 nan 0.000 0.423 173 R N -0.322 120.037 120.500 -0.234 0.000 2.115 173 R HA -0.165 4.175 4.340 0.000 0.000 0.239 173 R C 2.483 178.391 176.300 -0.654 0.000 1.133 173 R CA 2.375 58.167 56.100 -0.514 0.000 0.935 173 R CB -0.830 29.199 30.300 -0.451 0.000 0.853 173 R HN 0.542 nan 8.270 nan 0.000 0.433 174 T N -0.587 113.773 114.554 -0.323 0.000 2.881 174 T HA -0.084 4.266 4.350 0.000 0.000 0.270 174 T C 1.959 176.595 174.700 -0.106 0.000 1.068 174 T CA 0.965 62.974 62.100 -0.152 0.000 1.131 174 T CB -0.256 68.585 68.868 -0.044 0.000 0.871 174 T HN 0.131 nan 8.240 nan 0.000 0.479 175 L N 0.647 121.801 121.223 -0.115 0.000 2.072 175 L HA 0.088 4.428 4.340 0.000 0.000 0.205 175 L C 3.324 180.157 176.870 -0.061 0.000 1.079 175 L CA 1.133 55.934 54.840 -0.066 0.000 0.752 175 L CB -0.743 41.289 42.059 -0.045 0.000 0.906 175 L HN 0.388 nan 8.230 nan 0.000 0.436 176 A N -0.498 122.245 122.820 -0.127 0.000 1.877 176 A HA -0.238 4.082 4.320 0.000 0.000 0.216 176 A C 2.050 179.670 177.584 0.060 0.000 1.186 176 A CA 1.468 53.460 52.037 -0.075 0.000 0.620 176 A CB -0.838 18.070 19.000 -0.152 0.000 0.822 176 A HN 0.348 nan 8.150 nan 0.000 0.443 177 Y N 0.017 120.317 120.300 -0.000 0.000 2.207 177 Y HA -0.223 4.327 4.550 0.000 0.000 0.287 177 Y C 2.601 178.497 175.900 -0.006 0.000 1.156 177 Y CA 1.035 59.135 58.100 -0.001 0.000 1.182 177 Y CB -1.159 37.299 38.460 -0.003 0.000 0.979 177 Y HN 0.590 nan 8.280 nan 0.000 0.521 178 Q N 0.422 120.293 119.800 0.118 0.000 2.084 178 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 178 Q C 2.190 178.224 176.000 0.057 0.000 0.978 178 Q CA 1.876 57.698 55.803 0.031 0.000 0.844 178 Q CB -0.038 28.650 28.738 -0.083 0.000 0.898 178 Q HN 0.384 nan 8.270 nan 0.000 0.426 179 E N 0.605 120.843 120.200 0.064 0.000 2.058 179 E HA -0.175 4.175 4.350 0.000 0.000 0.194 179 E C 1.554 178.201 176.600 0.078 0.000 0.997 179 E CA 1.827 58.270 56.400 0.072 0.000 0.801 179 E CB -0.513 29.218 29.700 0.053 0.000 0.746 179 E HN 0.443 nan 8.360 nan 0.000 0.450 180 A N -0.872 122.004 122.820 0.094 0.000 2.216 180 A HA 0.238 4.558 4.320 0.000 0.000 0.214 180 A C 1.831 179.457 177.584 0.069 0.000 1.160 180 A CA 1.329 53.417 52.037 0.086 0.000 0.725 180 A CB -0.766 18.300 19.000 0.110 0.000 0.784 180 A HN 0.686 nan 8.150 nan 0.000 0.472 181 G N -2.519 106.324 108.800 0.072 0.000 2.179 181 G HA2 0.160 4.120 3.960 0.000 0.000 0.220 181 G HA3 0.160 4.120 3.960 0.000 0.000 0.220 181 G C 0.484 175.417 174.900 0.055 0.000 0.990 181 G CA 0.192 45.330 45.100 0.063 0.000 0.646 181 G HN 1.651 nan 8.290 nan 0.000 0.517 182 A N 0.490 123.341 122.820 0.052 0.000 2.609 182 A HA 0.375 4.695 4.320 0.000 0.000 0.232 182 A C 1.282 178.894 177.584 0.046 0.000 1.041 182 A CA 1.243 53.303 52.037 0.040 0.000 0.753 182 A CB 0.241 19.265 19.000 0.039 0.000 0.966 182 A HN 0.291 nan 8.150 nan 0.000 0.510 183 D N 0.894 121.324 120.400 0.048 0.000 2.317 183 D HA 0.213 4.853 4.640 0.000 0.000 0.211 183 D C 0.865 177.199 176.300 0.056 0.000 0.966 183 D CA 1.671 55.706 54.000 0.059 0.000 0.876 183 D CB 0.237 41.082 40.800 0.075 0.000 0.927 183 D HN 0.809 nan 8.370 nan 0.000 0.519 184 G N -0.152 108.678 108.800 0.050 0.000 2.523 184 G HA2 0.446 4.406 3.960 0.000 0.000 0.291 184 G HA3 0.446 4.406 3.960 0.000 0.000 0.291 184 G C -1.682 173.242 174.900 0.041 0.000 1.450 184 G CA -0.654 44.472 45.100 0.043 0.000 0.790 184 G HN -0.088 nan 8.290 nan 0.000 0.496 185 I N 0.218 120.807 120.570 0.031 0.000 2.433 185 I HA 0.436 4.606 4.170 0.000 0.000 0.292 185 I C -0.353 175.778 176.117 0.024 0.000 1.001 185 I CA -0.776 60.547 61.300 0.039 0.000 1.119 185 I CB 1.330 39.351 38.000 0.034 0.000 1.289 185 I HN 0.572 nan 8.210 nan 0.000 0.438 186 C N 8.040 127.356 119.300 0.027 0.000 2.303 186 C HA 0.696 5.156 4.460 0.000 0.000 0.326 186 C C -0.263 174.725 174.990 -0.003 0.000 1.285 186 C CA -0.389 58.634 59.018 0.008 0.000 1.675 186 C CB -0.300 27.447 27.740 0.011 0.000 2.289 186 C HN 0.666 nan 8.230 nan 0.000 0.512 187 L N 6.627 127.829 121.223 -0.034 0.000 2.325 187 L HA 0.662 5.002 4.340 0.000 0.000 0.281 187 L C -0.094 176.735 176.870 -0.068 0.000 1.004 187 L CA -0.396 54.415 54.840 -0.049 0.000 0.823 187 L CB 1.546 43.556 42.059 -0.081 0.000 1.236 187 L HN 0.439 nan 8.230 nan 0.000 0.415 188 V N 2.899 122.788 119.914 -0.042 0.000 2.667 188 V HA 0.777 4.897 4.120 0.000 0.000 0.308 188 V C 0.826 176.919 176.094 -0.002 0.000 1.048 188 V CA 0.717 62.995 62.300 -0.038 0.000 0.928 188 V CB 1.643 33.468 31.823 0.004 0.000 1.004 188 V HN 0.937 nan 8.190 nan 0.000 0.444 189 G N 4.192 113.004 108.800 0.020 0.000 2.157 189 G HA2 -0.176 3.784 3.960 0.000 0.000 0.248 189 G HA3 -0.176 3.784 3.960 0.000 0.000 0.248 189 G C 0.008 174.953 174.900 0.075 0.000 0.979 189 G CA 0.056 45.194 45.100 0.063 0.000 0.650 189 G HN 1.103 nan 8.290 nan 0.000 0.529 190 V N 1.157 121.066 119.914 -0.007 0.000 2.521 190 V HA 0.183 4.304 4.120 0.000 0.000 0.286 190 V C 1.932 178.087 176.094 0.102 0.000 1.034 190 V CA 0.734 63.013 62.300 -0.036 0.000 1.045 190 V CB 1.034 32.736 31.823 -0.202 0.000 0.974 190 V HN 0.485 nan 8.190 nan 0.000 0.480 191 R N 2.423 123.120 120.500 0.329 0.000 2.062 191 R HA 0.003 4.343 4.340 0.000 0.000 0.231 191 R C -0.042 176.297 176.300 0.065 0.000 1.136 191 R CA 1.625 57.817 56.100 0.154 0.000 0.948 191 R CB 0.056 30.414 30.300 0.096 0.000 0.845 191 R HN 1.000 nan 8.270 nan 0.000 0.430 192 D N -3.671 116.774 120.400 0.074 0.000 2.665 192 D HA 0.060 4.700 4.640 0.000 0.000 0.287 192 D C -0.094 176.218 176.300 0.020 0.000 1.266 192 D CA -0.762 53.249 54.000 0.018 0.000 0.830 192 D CB -0.267 40.580 40.800 0.079 0.000 1.356 192 D HN -0.241 nan 8.370 nan 0.000 0.437 193 F N 0.354 120.330 119.950 0.042 0.000 2.307 193 F HA 0.007 4.534 4.527 0.000 0.000 0.301 193 F C 2.491 178.310 175.800 0.031 0.000 1.076 193 F CA 1.609 59.624 58.000 0.026 0.000 1.383 193 F CB -0.476 38.533 39.000 0.015 0.000 1.055 193 F HN 0.583 nan 8.300 nan 0.000 0.526 194 A N -1.198 121.756 122.820 0.223 0.000 1.873 194 A HA -0.222 4.099 4.320 0.000 0.000 0.215 194 A C 2.195 179.875 177.584 0.160 0.000 1.186 194 A CA 1.740 53.868 52.037 0.151 0.000 0.616 194 A CB -1.153 17.912 19.000 0.109 0.000 0.823 194 A HN 0.527 nan 8.150 nan 0.000 0.442 195 H N -1.188 117.903 119.070 0.034 0.000 2.357 195 H HA -0.097 4.459 4.556 0.000 0.000 0.301 195 H C 2.074 177.404 175.328 0.003 0.000 1.082 195 H CA 1.281 57.336 56.048 0.011 0.000 1.342 195 H CB 0.015 29.776 29.762 -0.003 0.000 1.389 195 H HN 0.347 nan 8.280 nan 0.000 0.511 196 L N 1.659 122.874 121.223 -0.014 0.000 1.956 196 L HA -0.219 4.122 4.340 0.000 0.000 0.216 196 L C 2.305 179.164 176.870 -0.019 0.000 1.073 196 L CA 2.133 56.921 54.840 -0.086 0.000 0.762 196 L CB -1.013 41.006 42.059 -0.066 0.000 0.889 196 L HN 0.330 nan 8.230 nan 0.000 0.433 197 E N -0.943 119.290 120.200 0.055 0.000 2.164 197 E HA -0.348 4.002 4.350 0.000 0.000 0.206 197 E C 2.030 178.633 176.600 0.004 0.000 1.032 197 E CA 1.640 58.067 56.400 0.046 0.000 0.832 197 E CB -0.281 29.463 29.700 0.073 0.000 0.742 197 E HN 0.692 nan 8.360 nan 0.000 0.460 198 A N 0.586 123.420 122.820 0.023 0.000 1.845 198 A HA -0.189 4.131 4.320 0.000 0.000 0.215 198 A C 2.140 179.714 177.584 -0.017 0.000 1.195 198 A CA 1.647 53.694 52.037 0.015 0.000 0.616 198 A CB -0.664 18.385 19.000 0.081 0.000 0.832 198 A HN 0.271 nan 8.150 nan 0.000 0.443 199 I N 0.009 120.564 120.570 -0.025 0.000 2.286 199 I HA -0.239 3.931 4.170 0.000 0.000 0.248 199 I C 2.776 178.865 176.117 -0.047 0.000 1.115 199 I CA 1.042 62.317 61.300 -0.043 0.000 1.392 199 I CB -0.290 37.650 38.000 -0.100 0.000 1.065 199 I HN 0.326 nan 8.210 nan 0.000 0.418 200 A N 0.310 123.098 122.820 -0.053 0.000 2.067 200 A HA -0.204 4.117 4.320 0.000 0.000 0.219 200 A C 2.188 179.731 177.584 -0.068 0.000 1.158 200 A CA 1.593 53.602 52.037 -0.046 0.000 0.661 200 A CB -0.437 18.547 19.000 -0.027 0.000 0.801 200 A HN 0.412 nan 8.150 nan 0.000 0.452 201 E N 0.304 120.424 120.200 -0.134 0.000 2.051 201 E HA -0.191 4.159 4.350 0.000 0.000 0.192 201 E C 1.129 177.557 176.600 -0.287 0.000 0.991 201 E CA 1.469 57.705 56.400 -0.273 0.000 0.799 201 E CB -0.284 29.141 29.700 -0.458 0.000 0.748 201 E HN 0.675 nan 8.360 nan 0.000 0.449 202 H N -0.756 118.323 119.070 0.015 0.000 2.568 202 H HA 0.227 4.783 4.556 0.000 0.000 0.302 202 H C -0.563 174.770 175.328 0.009 0.000 1.065 202 H CA -0.176 55.887 56.048 0.025 0.000 1.140 202 H CB -0.037 29.735 29.762 0.016 0.000 1.474 202 H HN 0.063 nan 8.280 nan 0.000 0.545 203 L N 1.069 122.318 121.223 0.045 0.000 2.362 203 L HA 0.196 4.536 4.340 0.000 0.000 0.275 203 L C 0.702 177.546 176.870 -0.043 0.000 0.998 203 L CA -0.720 54.073 54.840 -0.077 0.000 0.820 203 L CB 1.516 43.536 42.059 -0.066 0.000 1.270 203 L HN 0.278 nan 8.230 nan 0.000 0.415 204 H N 2.107 121.199 119.070 0.037 0.000 2.923 204 H HA 0.437 4.993 4.556 0.000 0.000 0.268 204 H C -0.034 175.309 175.328 0.025 0.000 1.148 204 H CA -0.524 55.541 56.048 0.028 0.000 1.146 204 H CB -0.211 29.569 29.762 0.030 0.000 1.607 204 H HN 0.396 nan 8.280 nan 0.000 0.566 205 I N -1.820 118.701 120.570 -0.081 0.000 2.607 205 I HA 0.616 4.786 4.170 0.000 0.000 0.305 205 I C -2.587 173.527 176.117 -0.004 0.000 0.995 205 I CA -2.967 58.327 61.300 -0.010 0.000 1.148 205 I CB 1.689 39.669 38.000 -0.034 0.000 1.323 205 I HN -0.247 nan 8.210 nan 0.000 0.461 206 P HA 0.198 nan 4.420 nan 0.000 0.266 206 P C -0.999 176.302 177.300 0.002 0.000 1.193 206 P CA 0.202 63.304 63.100 0.003 0.000 0.770 206 P CB 0.487 32.185 31.700 -0.004 0.000 0.836 207 L N 2.241 123.460 121.223 -0.006 0.000 2.333 207 L HA 0.673 5.013 4.340 0.000 0.000 0.269 207 L C 0.071 176.933 176.870 -0.012 0.000 1.010 207 L CA -0.732 54.101 54.840 -0.011 0.000 0.818 207 L CB 1.749 43.794 42.059 -0.025 0.000 1.306 207 L HN 0.341 nan 8.230 nan 0.000 0.430 208 M N 2.828 122.420 119.600 -0.013 0.000 2.327 208 M HA 0.529 5.009 4.480 0.000 0.000 0.298 208 M C -2.102 174.169 176.300 -0.049 0.000 1.065 208 M CA -0.700 54.592 55.300 -0.014 0.000 0.916 208 M CB 1.951 34.568 32.600 0.028 0.000 1.630 208 M HN 0.328 nan 8.290 nan 0.000 0.442 209 L N 5.346 126.520 121.223 -0.082 0.000 2.333 209 L HA 0.517 4.857 4.340 0.000 0.000 0.280 209 L C -0.778 175.998 176.870 -0.157 0.000 1.004 209 L CA -0.456 54.312 54.840 -0.120 0.000 0.820 209 L CB 2.028 44.004 42.059 -0.139 0.000 1.247 209 L HN 0.489 nan 8.230 nan 0.000 0.416 210 V N 3.025 122.818 119.914 -0.201 0.000 2.284 210 V HA 0.196 4.316 4.120 0.000 0.000 0.260 210 V C 1.241 177.075 176.094 -0.433 0.000 1.084 210 V CA 0.182 62.260 62.300 -0.370 0.000 0.894 210 V CB 0.483 32.054 31.823 -0.421 0.000 1.119 210 V HN 0.988 nan 8.190 nan 0.000 0.484 211 T N 0.263 114.618 114.554 -0.331 0.000 3.009 211 T HA -0.033 4.317 4.350 0.000 0.000 0.258 211 T C 0.736 175.396 174.700 -0.066 0.000 1.063 211 T CA 0.339 62.336 62.100 -0.171 0.000 1.139 211 T CB -0.264 68.547 68.868 -0.095 0.000 0.890 211 T HN 0.495 nan 8.240 nan 0.000 0.471 212 Y N 1.501 121.799 120.300 -0.003 0.000 3.305 212 Y HA -0.032 4.518 4.550 0.000 0.000 0.209 212 Y C 1.386 177.298 175.900 0.020 0.000 1.354 212 Y CA 0.357 58.461 58.100 0.007 0.000 1.392 212 Y CB -2.270 36.202 38.460 0.021 0.000 1.446 212 Y HN 0.717 nan 8.280 nan 0.000 0.553 213 G N 0.127 109.011 108.800 0.140 0.000 2.258 213 G HA2 -0.416 3.544 3.960 0.000 0.000 0.274 213 G HA3 -0.416 3.544 3.960 0.000 0.000 0.274 213 G C 0.275 175.223 174.900 0.081 0.000 1.021 213 G CA 0.263 45.424 45.100 0.103 0.000 0.798 213 G HN 0.770 nan 8.290 nan 0.000 0.507 214 N N 0.859 119.599 118.700 0.067 0.000 2.315 214 N HA 0.056 4.796 4.740 0.000 0.000 0.270 214 N C 0.065 175.590 175.510 0.025 0.000 1.329 214 N CA -0.700 52.374 53.050 0.040 0.000 0.860 214 N CB 0.995 39.487 38.487 0.009 0.000 1.095 214 N HN 0.233 nan 8.380 nan 0.000 0.487 215 P HA -0.110 nan 4.420 nan 0.000 0.221 215 P C 0.525 177.850 177.300 0.042 0.000 1.150 215 P CA 1.114 64.238 63.100 0.040 0.000 0.800 215 P CB 0.348 32.072 31.700 0.041 0.000 0.787 216 Q N -0.704 119.111 119.800 0.026 0.000 2.466 216 Q HA 0.152 4.492 4.340 0.000 0.000 0.210 216 Q C 0.719 176.698 176.000 -0.035 0.000 0.961 216 Q CA 0.381 56.205 55.803 0.036 0.000 0.953 216 Q CB -0.346 28.412 28.738 0.033 0.000 1.011 216 Q HN 0.279 nan 8.270 nan 0.000 0.516 217 L N -0.500 120.656 121.223 -0.112 0.000 3.059 217 L HA 0.325 4.665 4.340 0.000 0.000 0.298 217 L C 0.571 177.378 176.870 -0.106 0.000 1.304 217 L CA -0.045 54.555 54.840 -0.400 0.000 0.855 217 L CB 0.560 42.353 42.059 -0.444 0.000 1.266 217 L HN -0.050 nan 8.230 nan 0.000 0.572 218 R N -0.345 120.246 120.500 0.152 0.000 2.393 218 R HA 0.102 4.442 4.340 0.000 0.000 0.244 218 R C -0.027 176.417 176.300 0.240 0.000 0.920 218 R CA -0.081 56.122 56.100 0.172 0.000 1.076 218 R CB 0.411 30.779 30.300 0.115 0.000 1.119 218 R HN 0.176 nan 8.270 nan 0.000 0.524 219 D N 0.568 121.228 120.400 0.433 0.000 2.428 219 D HA 0.026 4.666 4.640 0.000 0.000 0.221 219 D C -0.065 176.397 176.300 0.269 0.000 1.123 219 D CA -0.100 54.064 54.000 0.273 0.000 0.869 219 D CB 1.203 42.041 40.800 0.063 0.000 1.032 219 D HN -0.033 nan 8.370 nan 0.000 0.506 220 D N 2.626 123.120 120.400 0.157 0.000 2.117 220 D HA -0.102 4.538 4.640 0.000 0.000 0.198 220 D C 1.881 178.207 176.300 0.043 0.000 0.982 220 D CA 0.894 54.962 54.000 0.113 0.000 0.828 220 D CB 0.046 40.908 40.800 0.103 0.000 0.967 220 D HN 0.528 nan 8.370 nan 0.000 0.464 221 A N 0.559 123.387 122.820 0.013 0.000 1.972 221 A HA -0.187 4.133 4.320 0.000 0.000 0.219 221 A C 2.180 179.749 177.584 -0.025 0.000 1.169 221 A CA 1.481 53.505 52.037 -0.022 0.000 0.635 221 A CB -0.397 18.583 19.000 -0.034 0.000 0.810 221 A HN 0.109 nan 8.150 nan 0.000 0.446 222 R N -0.793 119.691 120.500 -0.028 0.000 2.100 222 R HA 0.142 4.482 4.340 0.000 0.000 0.220 222 R C 1.907 178.257 176.300 0.084 0.000 1.091 222 R CA 0.690 56.739 56.100 -0.085 0.000 0.986 222 R CB -0.257 29.818 30.300 -0.375 0.000 0.888 222 R HN 0.503 nan 8.270 nan 0.000 0.444 223 L N 0.302 121.672 121.223 0.245 0.000 2.017 223 L HA -0.122 4.218 4.340 0.000 0.000 0.208 223 L C 2.664 179.584 176.870 0.084 0.000 1.073 223 L CA 1.434 56.421 54.840 0.244 0.000 0.745 223 L CB -0.579 41.573 42.059 0.154 0.000 0.894 223 L HN 0.253 nan 8.230 nan 0.000 0.432 224 A N 0.231 123.067 122.820 0.027 0.000 1.859 224 A HA -0.262 4.058 4.320 0.000 0.000 0.217 224 A C 2.372 179.954 177.584 -0.003 0.000 1.198 224 A CA 1.918 53.946 52.037 -0.016 0.000 0.629 224 A CB -0.695 18.274 19.000 -0.051 0.000 0.830 224 A HN 0.312 nan 8.150 nan 0.000 0.446 225 R N -0.719 119.778 120.500 -0.005 0.000 2.153 225 R HA -0.165 4.175 4.340 0.000 0.000 0.252 225 R C 1.797 178.100 176.300 0.006 0.000 1.158 225 R CA 1.626 57.722 56.100 -0.007 0.000 0.975 225 R CB -0.597 29.689 30.300 -0.023 0.000 0.871 225 R HN 0.525 nan 8.270 nan 0.000 0.450 226 L N -0.661 120.578 121.223 0.027 0.000 2.610 226 L HA 0.039 4.379 4.340 0.000 0.000 0.232 226 L C 1.205 178.086 176.870 0.019 0.000 1.149 226 L CA 0.847 55.707 54.840 0.033 0.000 0.872 226 L CB 0.015 42.120 42.059 0.077 0.000 0.992 226 L HN 0.602 nan 8.230 nan 0.000 0.447 227 G N 0.276 109.083 108.800 0.012 0.000 2.179 227 G HA2 -0.241 3.720 3.960 0.000 0.000 0.220 227 G HA3 -0.241 3.720 3.960 0.000 0.000 0.220 227 G C 0.300 175.197 174.900 -0.006 0.000 0.990 227 G CA 0.109 45.212 45.100 0.004 0.000 0.646 227 G HN 0.209 nan 8.290 nan 0.000 0.517 228 V N -1.276 118.633 119.914 -0.008 0.000 2.583 228 V HA 0.859 4.979 4.120 0.000 0.000 0.287 228 V C 1.066 177.139 176.094 -0.036 0.000 1.051 228 V CA 0.173 62.458 62.300 -0.026 0.000 1.010 228 V CB 1.605 33.404 31.823 -0.040 0.000 0.988 228 V HN 0.145 nan 8.190 nan 0.000 0.478 229 R N 3.123 123.604 120.500 -0.031 0.000 2.369 229 R HA 0.518 4.858 4.340 0.000 0.000 0.210 229 R C -0.389 175.926 176.300 0.025 0.000 0.881 229 R CA 0.476 56.571 56.100 -0.009 0.000 1.031 229 R CB 0.842 31.131 30.300 -0.019 0.000 1.184 229 R HN 0.671 nan 8.270 nan 0.000 0.581 230 V N 1.123 121.031 119.914 -0.010 0.000 2.569 230 V HA 0.450 4.571 4.120 0.000 0.000 0.301 230 V C -1.086 174.963 176.094 -0.075 0.000 1.044 230 V CA -0.953 61.353 62.300 0.011 0.000 0.874 230 V CB 2.350 34.230 31.823 0.096 0.000 1.002 230 V HN -0.261 nan 8.190 nan 0.000 0.424 231 V N 5.328 125.137 119.914 -0.175 0.000 2.448 231 V HA 0.494 4.614 4.120 0.000 0.000 0.295 231 V C -0.255 175.768 176.094 -0.119 0.000 1.025 231 V CA -0.717 61.444 62.300 -0.233 0.000 0.859 231 V CB 2.045 33.581 31.823 -0.478 0.000 0.988 231 V HN 0.567 nan 8.190 nan 0.000 0.431 232 V N 4.644 124.499 119.914 -0.099 0.000 2.294 232 V HA 0.246 4.367 4.120 0.000 0.000 0.272 232 V C 0.885 176.904 176.094 -0.125 0.000 1.027 232 V CA -0.269 61.977 62.300 -0.090 0.000 0.823 232 V CB 0.710 32.458 31.823 -0.126 0.000 1.030 232 V HN 0.928 nan 8.190 nan 0.000 0.457 233 N N 3.343 122.034 118.700 -0.015 0.000 2.457 233 N HA 0.309 5.050 4.740 0.000 0.000 0.180 233 N C 0.925 176.450 175.510 0.024 0.000 1.050 233 N CA 0.920 53.987 53.050 0.027 0.000 0.906 233 N CB 0.334 38.893 38.487 0.120 0.000 0.968 233 N HN 0.924 nan 8.380 nan 0.000 0.445 234 G N -0.762 107.963 108.800 -0.125 0.000 2.280 234 G HA2 -0.110 3.850 3.960 0.000 0.000 0.277 234 G HA3 -0.110 3.850 3.960 0.000 0.000 0.277 234 G C -1.482 173.087 174.900 -0.551 0.000 1.288 234 G CA -0.812 44.167 45.100 -0.201 0.000 1.075 234 G HN 0.281 nan 8.290 nan 0.000 0.480 235 H N 0.167 119.203 119.070 -0.056 0.000 2.716 235 H HA 0.564 5.120 4.556 0.000 0.000 0.230 235 H C 1.323 176.207 175.328 -0.740 0.000 1.401 235 H CA 0.453 56.315 56.048 -0.309 0.000 1.168 235 H CB 0.445 30.018 29.762 -0.315 0.000 1.935 235 H HN 0.800 nan 8.280 nan 0.000 0.538 236 A N 0.853 123.496 122.820 -0.295 0.000 1.968 236 A HA 0.068 4.388 4.320 0.000 0.000 0.217 236 A C 2.468 179.977 177.584 -0.126 0.000 1.169 236 A CA 1.259 53.187 52.037 -0.182 0.000 0.638 236 A CB -0.207 18.817 19.000 0.040 0.000 0.812 236 A HN 0.451 nan 8.150 nan 0.000 0.446 237 A N -1.167 121.622 122.820 -0.050 0.000 1.917 237 A HA -0.195 4.125 4.320 0.000 0.000 0.219 237 A C 2.122 179.712 177.584 0.009 0.000 1.182 237 A CA 1.816 53.881 52.037 0.046 0.000 0.633 237 A CB -0.831 18.249 19.000 0.133 0.000 0.819 237 A HN 0.715 nan 8.150 nan 0.000 0.448 238 Y N -0.202 119.919 120.300 -0.298 0.000 2.200 238 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 238 Y C 1.898 177.680 175.900 -0.197 0.000 1.137 238 Y CA 1.814 59.606 58.100 -0.513 0.000 1.163 238 Y CB -0.395 37.571 38.460 -0.824 0.000 0.988 238 Y HN 0.302 nan 8.280 nan 0.000 0.518 239 F N -0.030 119.861 119.950 -0.099 0.000 2.171 239 F HA -0.096 4.432 4.527 0.000 0.000 0.300 239 F C 2.633 178.357 175.800 -0.127 0.000 1.090 239 F CA 0.654 58.578 58.000 -0.127 0.000 1.293 239 F CB -1.766 37.224 39.000 -0.016 0.000 1.013 239 F HN 0.123 nan 8.300 nan 0.000 0.486 240 A N 0.431 123.291 122.820 0.067 0.000 1.917 240 A HA -0.115 4.205 4.320 0.000 0.000 0.219 240 A C 2.505 180.089 177.584 -0.001 0.000 1.182 240 A CA 2.179 54.243 52.037 0.046 0.000 0.633 240 A CB -1.276 17.755 19.000 0.051 0.000 0.819 240 A HN 0.328 nan 8.150 nan 0.000 0.448 241 A N -0.218 122.552 122.820 -0.083 0.000 1.898 241 A HA -0.000 4.320 4.320 0.000 0.000 0.216 241 A C 2.029 179.540 177.584 -0.121 0.000 1.181 241 A CA 1.485 53.461 52.037 -0.101 0.000 0.620 241 A CB -0.424 18.486 19.000 -0.150 0.000 0.819 241 A HN 0.421 nan 8.150 nan 0.000 0.442 242 I N 0.115 120.565 120.570 -0.200 0.000 2.163 242 I HA -0.206 3.964 4.170 0.000 0.000 0.240 242 I C 2.406 178.543 176.117 0.033 0.000 1.081 242 I CA 2.055 63.290 61.300 -0.107 0.000 1.353 242 I CB -1.233 36.703 38.000 -0.106 0.000 1.054 242 I HN 0.378 nan 8.210 nan 0.000 0.407 243 K N 1.961 122.389 120.400 0.046 0.000 2.020 243 K HA -0.178 4.142 4.320 0.000 0.000 0.212 243 K C 2.136 178.818 176.600 0.136 0.000 1.050 243 K CA 2.169 58.515 56.287 0.098 0.000 0.929 243 K CB -0.505 32.034 32.500 0.065 0.000 0.714 243 K HN 0.239 nan 8.250 nan 0.000 0.443 244 A N -0.129 122.736 122.820 0.076 0.000 1.908 244 A HA -0.166 4.154 4.320 0.000 0.000 0.218 244 A C 2.325 179.944 177.584 0.058 0.000 1.181 244 A CA 2.360 54.436 52.037 0.064 0.000 0.627 244 A CB -1.270 17.754 19.000 0.040 0.000 0.818 244 A HN 0.520 nan 8.150 nan 0.000 0.445 245 T N -1.534 113.047 114.554 0.046 0.000 2.674 245 T HA -0.196 4.154 4.350 0.000 0.000 0.265 245 T C 1.782 176.506 174.700 0.039 0.000 1.039 245 T CA 1.699 63.814 62.100 0.025 0.000 1.150 245 T CB -0.526 68.342 68.868 0.001 0.000 0.864 245 T HN 0.568 nan 8.240 nan 0.000 0.427 246 Y N 2.427 122.711 120.300 -0.026 0.000 2.081 246 Y HA -0.268 4.283 4.550 0.000 0.000 0.280 246 Y C 2.122 178.028 175.900 0.010 0.000 1.163 246 Y CA 1.872 59.968 58.100 -0.007 0.000 1.135 246 Y CB -0.490 38.001 38.460 0.051 0.000 0.970 246 Y HN 0.150 nan 8.280 nan 0.000 0.498 247 D N -0.644 119.820 120.400 0.108 0.000 2.123 247 D HA -0.245 4.395 4.640 0.000 0.000 0.196 247 D C 2.449 178.704 176.300 -0.075 0.000 0.992 247 D CA 1.573 55.587 54.000 0.024 0.000 0.833 247 D CB -1.001 39.862 40.800 0.104 0.000 0.954 247 D HN 0.507 nan 8.370 nan 0.000 0.455 248 C N 0.319 119.589 119.300 -0.050 0.000 2.453 248 C HA -0.031 4.429 4.460 0.000 0.000 0.277 248 C C 2.792 177.728 174.990 -0.089 0.000 1.262 248 C CA 0.298 59.285 59.018 -0.052 0.000 1.718 248 C CB -1.204 26.521 27.740 -0.025 0.000 2.031 248 C HN 0.276 nan 8.230 nan 0.000 0.480 249 L N 0.498 121.644 121.223 -0.129 0.000 2.093 249 L HA -0.068 4.272 4.340 0.000 0.000 0.208 249 L C 3.078 179.829 176.870 -0.198 0.000 1.085 249 L CA 1.368 56.119 54.840 -0.148 0.000 0.755 249 L CB -0.872 41.095 42.059 -0.154 0.000 0.904 249 L HN 0.359 nan 8.230 nan 0.000 0.435 250 R N 0.809 121.112 120.500 -0.328 0.000 2.081 250 R HA -0.180 4.160 4.340 0.000 0.000 0.235 250 R C 1.960 178.166 176.300 -0.157 0.000 1.131 250 R CA 1.681 57.589 56.100 -0.321 0.000 0.960 250 R CB -0.152 29.833 30.300 -0.526 0.000 0.856 250 R HN 0.470 nan 8.270 nan 0.000 0.436 251 E N 0.274 120.403 120.200 -0.119 0.000 2.051 251 E HA -0.196 4.154 4.350 0.000 0.000 0.192 251 E C 1.994 178.562 176.600 -0.054 0.000 0.991 251 E CA 1.359 57.721 56.400 -0.063 0.000 0.799 251 E CB -0.096 29.579 29.700 -0.043 0.000 0.748 251 E HN 0.477 nan 8.360 nan 0.000 0.449 252 E N 0.278 120.441 120.200 -0.061 0.000 2.130 252 E HA -0.236 4.114 4.350 0.000 0.000 0.196 252 E C 2.129 178.702 176.600 -0.045 0.000 0.998 252 E CA 0.915 57.287 56.400 -0.047 0.000 0.806 252 E CB 0.017 29.688 29.700 -0.048 0.000 0.738 252 E HN -0.063 nan 8.360 nan 0.000 0.459 253 R N -0.474 119.991 120.500 -0.059 0.000 2.119 253 R HA -0.019 4.321 4.340 0.000 0.000 0.222 253 R C 1.309 177.588 176.300 -0.035 0.000 1.088 253 R CA 1.353 57.424 56.100 -0.049 0.000 0.984 253 R CB -0.130 30.132 30.300 -0.064 0.000 0.884 253 R HN 0.242 nan 8.270 nan 0.000 0.447 254 G N -1.679 107.099 108.800 -0.038 0.000 2.157 254 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 254 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 254 G C 0.250 175.139 174.900 -0.019 0.000 0.979 254 G CA 0.314 45.400 45.100 -0.024 0.000 0.650 254 G HN 0.661 nan 8.290 nan 0.000 0.529 255 A N -0.787 122.015 122.820 -0.029 0.000 2.327 255 A HA 0.703 5.023 4.320 0.000 0.000 0.255 255 A C 0.560 178.141 177.584 -0.005 0.000 1.099 255 A CA 0.573 52.601 52.037 -0.015 0.000 0.801 255 A CB 0.776 19.763 19.000 -0.021 0.000 1.062 255 A HN 1.302 nan 8.150 nan 0.000 0.496 256 V N 0.712 120.638 119.914 0.020 0.000 2.334 256 V HA 0.580 4.700 4.120 0.000 0.000 0.281 256 V C 0.664 176.804 176.094 0.076 0.000 1.016 256 V CA -0.200 62.122 62.300 0.036 0.000 0.832 256 V CB 0.194 32.035 31.823 0.030 0.000 0.999 256 V HN 1.161 nan 8.190 nan 0.000 0.439 257 A N 3.813 126.697 122.820 0.107 0.000 2.240 257 A HA 0.757 5.077 4.320 0.000 0.000 0.292 257 A C 0.702 178.411 177.584 0.207 0.000 1.121 257 A CA -0.262 51.919 52.037 0.239 0.000 0.851 257 A CB 0.567 19.756 19.000 0.315 0.000 1.167 257 A HN 0.670 nan 8.150 nan 0.000 0.503 258 S N -0.684 115.157 115.700 0.235 0.000 2.617 258 S HA 0.225 4.695 4.470 0.000 0.000 0.259 258 S C -0.221 174.395 174.600 0.026 0.000 1.301 258 S CA -0.153 58.078 58.200 0.051 0.000 0.984 258 S CB 0.148 63.284 63.200 -0.107 0.000 0.954 258 S HN 0.594 nan 8.310 nan 0.000 0.572 259 D N 1.252 121.643 120.400 -0.014 0.000 2.643 259 D HA 0.231 4.871 4.640 0.000 0.000 0.244 259 D C -0.795 175.475 176.300 -0.049 0.000 1.257 259 D CA -0.179 53.810 54.000 -0.018 0.000 0.831 259 D CB 0.116 40.910 40.800 -0.010 0.000 1.043 259 D HN 0.065 nan 8.370 nan 0.000 0.488 260 L N 1.576 122.746 121.223 -0.088 0.000 2.375 260 L HA 0.238 4.578 4.340 0.000 0.000 0.271 260 L C 1.576 178.385 176.870 -0.100 0.000 1.107 260 L CA -0.300 54.469 54.840 -0.118 0.000 0.806 260 L CB 0.815 42.761 42.059 -0.187 0.000 1.146 260 L HN 0.034 nan 8.230 nan 0.000 0.447 261 T N -0.919 113.582 114.554 -0.088 0.000 2.748 261 T HA 0.264 4.614 4.350 0.000 0.000 0.304 261 T C 1.454 176.106 174.700 -0.081 0.000 1.041 261 T CA 0.017 62.079 62.100 -0.062 0.000 1.033 261 T CB 0.532 69.371 68.868 -0.048 0.000 0.995 261 T HN 0.623 nan 8.240 nan 0.000 0.536 262 A N 1.052 123.856 122.820 -0.028 0.000 1.948 262 A HA -0.108 4.212 4.320 0.000 0.000 0.220 262 A C 2.724 180.252 177.584 -0.094 0.000 1.177 262 A CA 2.527 54.564 52.037 -0.001 0.000 0.636 262 A CB -1.511 17.550 19.000 0.103 0.000 0.815 262 A HN 1.157 nan 8.150 nan 0.000 0.449 263 S N -0.232 115.363 115.700 -0.175 0.000 2.377 263 S HA -0.149 4.321 4.470 0.000 0.000 0.223 263 S C 1.726 176.082 174.600 -0.407 0.000 1.030 263 S CA 1.263 59.163 58.200 -0.501 0.000 0.970 263 S CB -0.509 62.449 63.200 -0.404 0.000 0.830 263 S HN 0.662 nan 8.310 nan 0.000 0.473 264 E N 0.662 120.710 120.200 -0.255 0.000 2.110 264 E HA -0.083 4.267 4.350 0.000 0.000 0.193 264 E C 2.001 178.445 176.600 -0.259 0.000 0.988 264 E CA 0.973 57.236 56.400 -0.229 0.000 0.804 264 E CB -0.299 29.295 29.700 -0.176 0.000 0.745 264 E HN 0.347 nan 8.360 nan 0.000 0.458 265 L N 1.097 122.168 121.223 -0.253 0.000 1.994 265 L HA -0.161 4.179 4.340 0.000 0.000 0.208 265 L C 2.281 179.038 176.870 -0.187 0.000 1.071 265 L CA 1.729 56.406 54.840 -0.272 0.000 0.745 265 L CB -0.696 41.233 42.059 -0.217 0.000 0.892 265 L HN -0.042 nan 8.230 nan 0.000 0.431 266 S N -0.654 114.951 115.700 -0.159 0.000 2.353 266 S HA -0.273 4.197 4.470 0.000 0.000 0.222 266 S C 1.976 176.507 174.600 -0.114 0.000 1.035 266 S CA 1.681 59.824 58.200 -0.094 0.000 1.025 266 S CB -0.321 62.736 63.200 -0.238 0.000 0.902 266 S HN 0.377 nan 8.310 nan 0.000 0.440 267 K N 1.537 121.797 120.400 -0.233 0.000 2.063 267 K HA -0.181 4.139 4.320 0.000 0.000 0.208 267 K C 2.214 178.735 176.600 -0.132 0.000 1.048 267 K CA 1.563 57.742 56.287 -0.181 0.000 0.928 267 K CB -0.158 32.216 32.500 -0.209 0.000 0.713 267 K HN 0.260 nan 8.250 nan 0.000 0.442 268 K N -0.385 119.882 120.400 -0.223 0.000 2.032 268 K HA -0.197 4.124 4.320 0.000 0.000 0.209 268 K C 1.401 177.918 176.600 -0.139 0.000 1.048 268 K CA 1.685 57.799 56.287 -0.289 0.000 0.927 268 K CB -0.165 32.001 32.500 -0.556 0.000 0.712 268 K HN 0.198 nan 8.250 nan 0.000 0.441 269 Y N 0.369 120.729 120.300 0.101 0.000 2.529 269 Y HA 0.023 4.573 4.550 0.000 0.000 0.290 269 Y C 1.918 177.878 175.900 0.100 0.000 1.177 269 Y CA 0.543 58.739 58.100 0.160 0.000 1.305 269 Y CB 0.030 38.534 38.460 0.073 0.000 1.047 269 Y HN 0.057 nan 8.280 nan 0.000 0.522 270 T N -0.483 114.195 114.554 0.207 0.000 3.129 270 T HA 0.033 4.383 4.350 0.000 0.000 0.251 270 T C 0.348 175.244 174.700 0.326 0.000 1.117 270 T CA 0.138 62.325 62.100 0.144 0.000 1.034 270 T CB -0.708 68.164 68.868 0.007 0.000 0.968 270 T HN 0.424 nan 8.240 nan 0.000 0.526 271 F N 0.566 120.564 119.950 0.081 0.000 2.943 271 F HA -0.166 4.362 4.527 0.000 0.000 0.258 271 F C -1.461 174.383 175.800 0.074 0.000 0.995 271 F CA -0.681 57.345 58.000 0.044 0.000 0.896 271 F CB -0.789 38.221 39.000 0.016 0.000 0.821 271 F HN 0.293 nan 8.300 nan 0.000 0.828 272 P HA -0.138 nan 4.420 nan 0.000 0.223 272 P C 0.966 178.335 177.300 0.116 0.000 1.151 272 P CA 1.417 64.617 63.100 0.167 0.000 0.787 272 P CB 0.186 31.921 31.700 0.058 0.000 0.788 273 E N 0.014 120.207 120.200 -0.012 0.000 2.158 273 E HA -0.108 4.242 4.350 0.000 0.000 0.191 273 E C 2.104 178.587 176.600 -0.195 0.000 0.982 273 E CA 0.574 56.920 56.400 -0.091 0.000 0.823 273 E CB -0.238 29.379 29.700 -0.139 0.000 0.766 273 E HN 0.359 nan 8.360 nan 0.000 0.468 274 E N -0.030 119.985 120.200 -0.308 0.000 2.031 274 E HA -0.194 4.156 4.350 0.000 0.000 0.193 274 E C 1.677 177.750 176.600 -0.878 0.000 0.994 274 E CA 1.097 57.054 56.400 -0.739 0.000 0.800 274 E CB -0.076 29.095 29.700 -0.883 0.000 0.752 274 E HN 0.338 nan 8.360 nan 0.000 0.447 275 Y N 1.052 121.166 120.300 -0.309 0.000 2.224 275 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 275 Y C 2.469 178.450 175.900 0.134 0.000 1.146 275 Y CA 1.261 59.420 58.100 0.098 0.000 1.182 275 Y CB -0.164 38.513 38.460 0.362 0.000 0.983 275 Y HN 0.094 nan 8.280 nan 0.000 0.524 276 Q N -0.742 119.168 119.800 0.183 0.000 2.079 276 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 276 Q C 2.562 178.577 176.000 0.025 0.000 0.974 276 Q CA 1.143 57.006 55.803 0.100 0.000 0.840 276 Q CB -0.279 28.494 28.738 0.060 0.000 0.898 276 Q HN 0.507 nan 8.270 nan 0.000 0.430 277 A N 0.296 123.070 122.820 -0.076 0.000 1.902 277 A HA -0.183 4.138 4.320 0.000 0.000 0.217 277 A C 1.543 179.134 177.584 0.012 0.000 1.181 277 A CA 1.102 53.077 52.037 -0.104 0.000 0.623 277 A CB -0.790 18.078 19.000 -0.220 0.000 0.818 277 A HN 0.464 nan 8.150 nan 0.000 0.443 278 W N -0.382 120.948 121.300 0.051 0.000 2.379 278 W HA -0.024 4.636 4.660 0.000 0.000 0.307 278 W C 2.858 179.448 176.519 0.118 0.000 1.200 278 W CA 0.725 58.150 57.345 0.133 0.000 1.297 278 W CB -1.341 28.291 29.460 0.287 0.000 1.140 278 W HN 0.444 nan 8.180 nan 0.000 0.507 279 A N 0.745 123.767 122.820 0.336 0.000 1.883 279 A HA -0.235 4.085 4.320 0.000 0.000 0.217 279 A C 2.244 179.866 177.584 0.064 0.000 1.186 279 A CA 2.687 54.829 52.037 0.175 0.000 0.624 279 A CB -1.000 18.045 19.000 0.075 0.000 0.822 279 A HN 0.150 nan 8.150 nan 0.000 0.444 280 R N -0.707 119.801 120.500 0.014 0.000 2.081 280 R HA -0.111 4.229 4.340 0.000 0.000 0.235 280 R C 2.132 178.385 176.300 -0.079 0.000 1.131 280 R CA 1.425 57.499 56.100 -0.043 0.000 0.960 280 R CB -1.275 28.994 30.300 -0.052 0.000 0.856 280 R HN 0.837 nan 8.270 nan 0.000 0.436 281 D N -0.676 119.629 120.400 -0.159 0.000 2.084 281 D HA -0.099 4.541 4.640 0.000 0.000 0.196 281 D C 1.372 177.485 176.300 -0.312 0.000 0.985 281 D CA 1.498 55.276 54.000 -0.370 0.000 0.826 281 D CB -0.084 40.277 40.800 -0.732 0.000 0.978 281 D HN 0.484 nan 8.370 nan 0.000 0.456 282 Y N -1.108 119.275 120.300 0.137 0.000 2.458 282 Y HA 0.376 4.926 4.550 0.000 0.000 0.254 282 Y C 1.335 177.363 175.900 0.214 0.000 1.120 282 Y CA 0.086 58.271 58.100 0.141 0.000 1.282 282 Y CB 0.289 38.810 38.460 0.101 0.000 1.109 282 Y HN -0.101 nan 8.280 nan 0.000 0.526 283 M N 0.074 119.838 119.600 0.273 0.000 2.911 283 M HA 0.254 4.734 4.480 0.000 0.000 0.381 283 M C -0.718 175.479 176.300 -0.171 0.000 1.287 283 M CA 0.295 55.735 55.300 0.233 0.000 0.858 283 M CB 0.895 33.607 32.600 0.187 0.000 1.385 283 M HN 0.034 nan 8.290 nan 0.000 0.504 284 E N 0.000 120.122 120.200 -0.129 0.000 2.725 284 E HA 0.000 4.350 4.350 0.000 0.000 0.291 284 E CA 0.000 56.239 56.400 -0.268 0.000 0.976 284 E CB 0.000 29.614 29.700 -0.143 0.000 0.812 284 E HN 0.000 nan 8.360 nan 0.000 0.440