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 1h1b_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGRRARPH AWPFMVSLQL RXGGHFcGAT LIAPNFVMSA AHcVANVRAR DATA SEQUENCE VVLGAHNLSR REPTRQVFAV QRIFENGXYD XXPLLNDIVI LQLNGSATIN DATA SEQUENCE ANVQVAQLPA QGRRLGNGVQ cLAMGWGLLG XRNRGIASVL QELNVXTVVT DATA SEQUENCE SLcXXXXXXX XRRSNVcTLV GRAGVcFGDS GSPLVcXXNG XXLIHGIASF DATA SEQUENCE VRGGcAGLYP DAFAPVAQFV NWIDSIIQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.098 176.117 -0.031 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 17 V N 4.831 124.724 119.914 -0.035 0.000 2.385 17 V HA 0.582 4.704 4.120 0.003 0.000 0.269 17 V C 1.187 177.268 176.094 -0.021 0.000 1.043 17 V CA 0.808 63.090 62.300 -0.031 0.000 0.906 17 V CB 0.955 32.753 31.823 -0.043 0.000 0.995 17 V HN 1.146 nan 8.190 nan 0.000 0.467 18 G N 3.849 112.640 108.800 -0.016 0.000 2.182 18 G HA2 -0.113 3.849 3.960 0.003 0.000 0.248 18 G HA3 -0.113 3.849 3.960 0.003 0.000 0.248 18 G C 0.359 175.252 174.900 -0.011 0.000 1.042 18 G CA 0.083 45.176 45.100 -0.011 0.000 0.775 18 G HN 1.257 nan 8.290 nan 0.000 0.501 19 G N -0.709 108.082 108.800 -0.016 0.000 2.971 19 G HA2 0.883 4.845 3.960 0.003 0.000 0.235 19 G HA3 0.883 4.845 3.960 0.003 0.000 0.235 19 G C -0.003 174.889 174.900 -0.012 0.000 1.351 19 G CA -0.356 44.734 45.100 -0.016 0.000 1.039 19 G HN 0.993 nan 8.290 nan 0.000 0.563 20 R N -0.575 119.919 120.500 -0.009 0.000 2.807 20 R HA 0.585 4.927 4.340 0.003 0.000 0.276 20 R C -0.548 175.749 176.300 -0.005 0.000 0.979 20 R CA -0.906 55.193 56.100 -0.001 0.000 0.928 20 R CB 1.868 32.176 30.300 0.012 0.000 1.191 20 R HN 0.405 nan 8.270 nan 0.000 0.471 21 R N 0.582 121.080 120.500 -0.004 0.000 2.638 21 R HA 0.102 4.444 4.340 0.003 0.000 0.268 21 R C -0.143 176.178 176.300 0.035 0.000 1.006 21 R CA 0.723 56.820 56.100 -0.005 0.000 1.088 21 R CB 0.590 30.897 30.300 0.012 0.000 0.950 21 R HN 0.730 nan 8.270 nan 0.000 0.419 22 A N 2.854 125.709 122.820 0.057 0.000 2.295 22 A HA 0.293 4.615 4.320 0.003 0.000 0.318 22 A C -0.206 177.460 177.584 0.137 0.000 1.134 22 A CA -0.649 51.467 52.037 0.133 0.000 0.827 22 A CB 0.735 19.858 19.000 0.205 0.000 1.136 22 A HN 0.817 nan 8.150 nan 0.000 0.493 23 R N 1.894 122.389 120.500 -0.008 0.000 2.370 23 R HA 0.204 4.546 4.340 0.003 0.000 0.309 23 R C -2.419 173.690 176.300 -0.317 0.000 1.059 23 R CA -1.138 54.881 56.100 -0.135 0.000 0.981 23 R CB -0.065 30.137 30.300 -0.164 0.000 0.972 23 R HN 0.351 nan 8.270 nan 0.000 0.437 24 P HA -0.171 nan 4.420 nan 0.000 0.252 24 P C -1.075 175.828 177.300 -0.662 0.000 1.136 24 P CA 1.153 63.496 63.100 -1.262 0.000 0.778 24 P CB 0.011 31.239 31.700 -0.786 0.000 0.722 25 H N 0.895 119.767 119.070 -0.330 0.000 2.826 25 H HA -0.190 4.367 4.556 0.003 0.000 0.306 25 H C 1.138 176.273 175.328 -0.323 0.000 1.235 25 H CA 0.758 56.688 56.048 -0.196 0.000 1.150 25 H CB -1.860 27.814 29.762 -0.147 0.000 1.409 25 H HN 0.562 nan 8.280 nan 0.000 0.420 26 A N -1.012 121.531 122.820 -0.461 0.000 2.081 26 A HA 0.123 4.445 4.320 0.003 0.000 0.214 26 A C 0.679 177.468 177.584 -1.326 0.000 1.158 26 A CA 0.519 51.972 52.037 -0.973 0.000 0.724 26 A CB 0.135 18.358 19.000 -1.294 0.000 0.826 26 A HN 0.363 nan 8.150 nan 0.000 0.463 27 W N -0.084 121.073 121.300 -0.238 0.000 2.291 27 W HA 0.362 5.024 4.660 0.004 0.000 0.288 27 W C -2.237 173.911 176.519 -0.618 0.000 0.976 27 W CA -1.825 55.147 57.345 -0.621 0.000 1.744 27 W CB 0.764 29.791 29.460 -0.722 0.000 1.815 27 W HN 0.087 nan 8.180 nan 0.000 0.396 28 P HA -0.131 nan 4.420 nan 0.000 0.247 28 P C 0.666 177.993 177.300 0.046 0.000 1.225 28 P CA 0.712 63.794 63.100 -0.029 0.000 0.768 28 P CB -0.231 31.479 31.700 0.017 0.000 1.020 29 F N -2.810 117.260 119.950 0.200 0.000 2.727 29 F HA 0.451 4.980 4.527 0.004 0.000 0.302 29 F C 0.737 176.642 175.800 0.175 0.000 1.097 29 F CA -1.432 56.663 58.000 0.159 0.000 1.330 29 F CB -0.970 38.110 39.000 0.133 0.000 1.084 29 F HN -0.264 nan 8.300 nan 0.000 0.578 30 M N 2.334 121.972 119.600 0.063 0.000 2.211 30 M HA 0.560 5.042 4.480 0.003 0.000 0.356 30 M C -1.180 175.307 176.300 0.312 0.000 1.216 30 M CA -0.684 54.727 55.300 0.186 0.000 1.134 30 M CB 1.125 33.731 32.600 0.010 0.000 1.564 30 M HN -0.050 nan 8.290 nan 0.000 0.463 31 V N 3.544 123.670 119.914 0.353 0.000 2.789 31 V HA 0.597 4.719 4.120 0.003 0.000 0.311 31 V C -0.749 175.563 176.094 0.363 0.000 1.073 31 V CA -0.866 61.628 62.300 0.323 0.000 0.921 31 V CB 2.020 33.969 31.823 0.211 0.000 1.009 31 V HN 0.857 nan 8.190 nan 0.000 0.426 32 S N 4.900 120.723 115.700 0.205 0.000 2.433 32 S HA 0.661 5.133 4.470 0.003 0.000 0.310 32 S C -0.728 173.796 174.600 -0.126 0.000 1.097 32 S CA -0.564 57.657 58.200 0.034 0.000 1.103 32 S CB 0.252 63.247 63.200 -0.343 0.000 0.992 32 S HN 0.559 nan 8.310 nan 0.000 0.469 33 L N 5.560 126.572 121.223 -0.351 0.000 2.276 33 L HA 0.488 4.830 4.340 0.003 0.000 0.286 33 L C 0.195 176.632 176.870 -0.722 0.000 1.061 33 L CA -0.406 54.114 54.840 -0.533 0.000 0.807 33 L CB 1.068 42.672 42.059 -0.758 0.000 1.177 33 L HN 0.653 nan 8.230 nan 0.000 0.429 34 Q N 3.790 123.489 119.800 -0.168 0.000 2.433 34 Q HA 0.731 5.073 4.340 0.003 0.000 0.279 34 Q C -1.510 174.702 176.000 0.353 0.000 1.105 34 Q CA -1.074 54.798 55.803 0.114 0.000 0.815 34 Q CB 3.281 32.032 28.738 0.022 0.000 1.403 34 Q HN 0.302 nan 8.270 nan 0.000 0.435 35 L N 1.530 122.934 121.223 0.300 0.000 2.476 35 L HA 0.493 4.835 4.340 0.003 0.000 0.269 35 L C -1.045 175.861 176.870 0.060 0.000 0.965 35 L CA 0.348 55.260 54.840 0.121 0.000 0.845 35 L CB 1.543 43.555 42.059 -0.078 0.000 1.259 35 L HN 0.720 nan 8.230 nan 0.000 0.403 39 G N -0.180 108.654 108.800 0.058 0.000 2.495 39 G HA2 0.535 4.497 3.960 0.003 0.000 0.318 39 G HA3 0.535 4.497 3.960 0.003 0.000 0.318 39 G C -0.855 174.130 174.900 0.141 0.000 1.257 39 G CA -0.787 44.365 45.100 0.086 0.000 0.962 39 G HN 0.446 nan 8.290 nan 0.000 0.483 40 H N 0.993 120.064 119.070 0.002 0.000 2.848 40 H HA 0.344 4.902 4.556 0.004 0.000 0.341 40 H C 0.625 176.015 175.328 0.104 0.000 1.060 40 H CA 0.394 56.414 56.048 -0.046 0.000 1.444 40 H CB 0.549 30.226 29.762 -0.142 0.000 1.446 40 H HN 0.458 nan 8.280 nan 0.000 0.583 41 F N 0.646 120.297 119.950 -0.499 0.000 2.856 41 F HA 0.426 4.954 4.527 0.003 0.000 0.338 41 F C -0.551 175.069 175.800 -0.299 0.000 1.005 41 F CA -0.677 57.181 58.000 -0.237 0.000 1.155 41 F CB 0.126 39.064 39.000 -0.104 0.000 1.010 41 F HN 0.474 nan 8.300 nan 0.000 0.587 42 c N 0.713 118.614 118.600 -1.165 0.000 3.311 42 c HA 0.772 5.344 4.570 0.003 0.000 0.325 42 c C 0.619 174.466 174.090 -0.404 0.000 1.352 42 c CA -0.531 55.490 56.329 -0.513 0.000 1.308 42 c CB 1.167 43.504 42.510 -0.290 0.000 1.619 42 c HN 0.716 nan 8.230 nan 0.000 0.469 43 G N 0.263 109.082 108.800 0.031 0.000 2.531 43 G HA2 0.897 4.859 3.960 0.003 0.000 0.313 43 G HA3 0.897 4.859 3.960 0.003 0.000 0.313 43 G C -0.689 174.266 174.900 0.092 0.000 1.238 43 G CA 0.351 45.560 45.100 0.182 0.000 0.994 43 G HN 1.561 nan 8.290 nan 0.000 0.493 44 A N -1.533 121.379 122.820 0.153 0.000 2.536 44 A HA 0.811 5.133 4.320 0.003 0.000 0.293 44 A C -0.791 176.905 177.584 0.186 0.000 1.119 44 A CA -0.519 51.596 52.037 0.130 0.000 0.654 44 A CB 1.154 20.206 19.000 0.087 0.000 1.291 44 A HN 0.914 nan 8.150 nan 0.000 0.439 45 T N 1.094 115.748 114.554 0.166 0.000 2.841 45 T HA 0.487 4.839 4.350 0.003 0.000 0.285 45 T C -0.875 173.920 174.700 0.158 0.000 0.991 45 T CA -0.252 61.970 62.100 0.203 0.000 0.966 45 T CB 1.069 70.018 68.868 0.135 0.000 0.962 45 T HN 0.756 nan 8.240 nan 0.000 0.438 46 L N 5.705 127.047 121.223 0.199 0.000 2.456 46 L HA 0.389 4.731 4.340 0.003 0.000 0.277 46 L C 0.869 177.801 176.870 0.103 0.000 1.124 46 L CA 0.280 55.205 54.840 0.142 0.000 0.880 46 L CB -0.193 41.962 42.059 0.160 0.000 1.192 46 L HN 0.769 nan 8.230 nan 0.000 0.463 47 I N 2.065 122.672 120.570 0.062 0.000 4.181 47 I HA 0.651 4.823 4.170 0.003 0.000 0.331 47 I C 0.495 176.615 176.117 0.005 0.000 1.312 47 I CA 0.039 61.343 61.300 0.005 0.000 1.146 47 I CB 0.181 38.156 38.000 -0.041 0.000 1.074 47 I HN 0.567 nan 8.210 nan 0.000 0.402 48 A N 1.082 123.940 122.820 0.063 0.000 2.604 48 A HA 0.659 4.981 4.320 0.003 0.000 0.295 48 A C -2.448 175.182 177.584 0.078 0.000 1.067 48 A CA -0.955 51.129 52.037 0.077 0.000 0.683 48 A CB 0.700 19.773 19.000 0.121 0.000 1.281 48 A HN -0.125 nan 8.150 nan 0.000 0.407 49 P HA -0.114 nan 4.420 nan 0.000 0.221 49 P C 0.523 177.726 177.300 -0.162 0.000 1.145 49 P CA 1.708 64.784 63.100 -0.040 0.000 0.795 49 P CB 0.076 31.763 31.700 -0.021 0.000 0.775 50 N N -1.665 116.962 118.700 -0.121 0.000 2.338 50 N HA 0.118 4.860 4.740 0.003 0.000 0.251 50 N C -0.789 174.421 175.510 -0.499 0.000 1.199 50 N CA -0.292 52.545 53.050 -0.354 0.000 0.879 50 N CB -0.197 38.072 38.487 -0.363 0.000 1.159 50 N HN 0.036 nan 8.380 nan 0.000 0.514 51 F N 0.222 120.094 119.950 -0.130 0.000 2.588 51 F HA 0.458 4.987 4.527 0.003 0.000 0.314 51 F C -0.204 175.558 175.800 -0.064 0.000 1.134 51 F CA -1.105 56.841 58.000 -0.089 0.000 0.961 51 F CB 2.052 40.988 39.000 -0.107 0.000 1.239 51 F HN -0.075 nan 8.300 nan 0.000 0.448 52 V N 1.136 121.145 119.914 0.158 0.000 3.046 52 V HA 0.768 4.890 4.120 0.003 0.000 0.316 52 V C -0.940 175.219 176.094 0.108 0.000 1.104 52 V CA -0.907 61.460 62.300 0.112 0.000 1.006 52 V CB 2.183 34.058 31.823 0.086 0.000 1.058 52 V HN 0.871 nan 8.190 nan 0.000 0.440 53 M N 2.114 121.765 119.600 0.085 0.000 2.464 53 M HA 0.807 5.289 4.480 0.003 0.000 0.308 53 M C -0.671 175.676 176.300 0.078 0.000 1.127 53 M CA 0.015 55.358 55.300 0.072 0.000 0.913 53 M CB 2.069 34.695 32.600 0.044 0.000 1.689 53 M HN 1.135 nan 8.290 nan 0.000 0.445 54 S N 1.946 117.688 115.700 0.070 0.000 2.757 54 S HA 0.856 5.328 4.470 0.003 0.000 0.285 54 S C -1.735 172.891 174.600 0.043 0.000 1.196 54 S CA -0.315 57.923 58.200 0.064 0.000 0.856 54 S CB 1.456 64.689 63.200 0.057 0.000 1.212 54 S HN 0.952 nan 8.310 nan 0.000 0.516 55 A N 0.980 123.825 122.820 0.041 0.000 2.328 55 A HA 0.714 5.036 4.320 0.003 0.000 0.284 55 A C 1.313 178.864 177.584 -0.053 0.000 1.160 55 A CA 0.246 52.292 52.037 0.016 0.000 0.818 55 A CB 0.231 19.272 19.000 0.069 0.000 1.087 55 A HN 1.482 nan 8.150 nan 0.000 0.504 56 A N 1.071 123.772 122.820 -0.197 0.000 1.958 56 A HA -0.264 4.058 4.320 0.003 0.000 0.221 56 A C 1.925 179.233 177.584 -0.459 0.000 1.178 56 A CA 2.176 53.936 52.037 -0.460 0.000 0.642 56 A CB -0.953 17.458 19.000 -0.981 0.000 0.816 56 A HN 1.036 nan 8.150 nan 0.000 0.453 57 H N -0.910 117.952 119.070 -0.348 0.000 2.457 57 H HA -0.117 4.440 4.556 0.003 0.000 0.294 57 H C 2.035 177.366 175.328 0.005 0.000 1.064 57 H CA 1.694 57.690 56.048 -0.085 0.000 1.330 57 H CB -0.164 29.652 29.762 0.091 0.000 1.395 57 H HN 0.523 nan 8.280 nan 0.000 0.541 58 c N 0.611 119.258 118.600 0.078 0.000 2.425 58 c HA -0.106 4.466 4.570 0.003 0.000 0.277 58 c C 2.752 176.914 174.090 0.119 0.000 1.280 58 c CA 1.298 57.725 56.329 0.163 0.000 1.744 58 c CB -0.805 41.826 42.510 0.201 0.000 1.989 58 c HN 0.627 nan 8.230 nan 0.000 0.491 59 V N -1.462 118.464 119.914 0.020 0.000 3.621 59 V HA 0.448 4.570 4.120 0.003 0.000 0.285 59 V C 1.999 178.050 176.094 -0.072 0.000 1.346 59 V CA 1.061 63.362 62.300 0.002 0.000 1.104 59 V CB -0.961 30.882 31.823 0.033 0.000 0.913 59 V HN 0.289 nan 8.190 nan 0.000 0.432 60 A N 1.628 124.372 122.820 -0.128 0.000 1.933 60 A HA -0.090 4.232 4.320 0.003 0.000 0.218 60 A C 1.516 179.043 177.584 -0.096 0.000 1.175 60 A CA 2.043 54.022 52.037 -0.097 0.000 0.628 60 A CB -0.503 18.449 19.000 -0.080 0.000 0.814 60 A HN 0.681 nan 8.150 nan 0.000 0.444 61 N N -1.420 117.194 118.700 -0.143 0.000 2.726 61 N HA 0.397 5.139 4.740 0.003 0.000 0.253 61 N C -0.354 175.075 175.510 -0.136 0.000 1.530 61 N CA 0.218 53.202 53.050 -0.111 0.000 0.772 61 N CB 1.212 39.642 38.487 -0.094 0.000 1.220 61 N HN -0.063 nan 8.380 nan 0.000 0.508 62 V N 1.058 120.949 119.914 -0.038 0.000 3.041 62 V HA 0.147 4.269 4.120 0.003 0.000 0.243 62 V C 1.866 177.964 176.094 0.007 0.000 1.684 62 V CA -0.030 62.266 62.300 -0.006 0.000 1.063 62 V CB -0.093 31.731 31.823 0.001 0.000 0.978 62 V HN 0.330 nan 8.190 nan 0.000 0.413 63 R N 1.591 122.088 120.500 -0.005 0.000 2.152 63 R HA 0.081 4.423 4.340 0.003 0.000 0.232 63 R C 1.176 177.479 176.300 0.006 0.000 1.117 63 R CA 1.256 57.356 56.100 -0.000 0.000 0.981 63 R CB -0.130 30.165 30.300 -0.009 0.000 0.870 63 R HN 0.478 nan 8.270 nan 0.000 0.451 64 A N 2.169 124.988 122.820 -0.001 0.000 2.666 64 A HA 0.276 4.598 4.320 0.003 0.000 0.312 64 A C -0.441 177.164 177.584 0.034 0.000 1.471 64 A CA -0.050 51.989 52.037 0.004 0.000 1.134 64 A CB 0.012 19.002 19.000 -0.017 0.000 1.129 64 A HN 0.185 nan 8.150 nan 0.000 0.539 65 R N 1.290 121.851 120.500 0.103 0.000 2.560 65 R HA 0.340 4.682 4.340 0.003 0.000 0.267 65 R C -1.768 174.566 176.300 0.057 0.000 1.150 65 R CA -0.648 55.492 56.100 0.066 0.000 0.997 65 R CB 2.229 32.551 30.300 0.037 0.000 1.250 65 R HN 0.311 nan 8.270 nan 0.000 0.433 66 V N 3.998 123.964 119.914 0.086 0.000 2.334 66 V HA 0.258 4.380 4.120 0.003 0.000 0.267 66 V C 0.004 176.171 176.094 0.121 0.000 1.040 66 V CA -0.640 61.717 62.300 0.095 0.000 0.866 66 V CB 1.420 33.323 31.823 0.133 0.000 1.019 66 V HN 0.421 nan 8.190 nan 0.000 0.468 67 V N 6.903 126.857 119.914 0.066 0.000 2.350 67 V HA 0.400 4.522 4.120 0.003 0.000 0.276 67 V C -0.014 176.150 176.094 0.117 0.000 1.028 67 V CA -0.482 61.856 62.300 0.063 0.000 0.860 67 V CB 1.250 33.059 31.823 -0.023 0.000 0.990 67 V HN 0.497 nan 8.190 nan 0.000 0.453 68 L N 3.133 124.457 121.223 0.168 0.000 2.387 68 L HA 0.754 5.096 4.340 0.003 0.000 0.266 68 L C 1.355 178.328 176.870 0.170 0.000 1.059 68 L CA 0.717 55.672 54.840 0.191 0.000 0.801 68 L CB 0.743 42.934 42.059 0.221 0.000 1.223 68 L HN 0.868 nan 8.230 nan 0.000 0.456 69 G N 0.775 109.687 108.800 0.187 0.000 2.203 69 G HA2 -0.142 3.820 3.960 0.003 0.000 0.263 69 G HA3 -0.142 3.820 3.960 0.003 0.000 0.263 69 G C 0.343 175.402 174.900 0.266 0.000 1.012 69 G CA 0.457 45.656 45.100 0.165 0.000 0.749 69 G HN 0.966 nan 8.290 nan 0.000 0.512 70 A N -1.472 121.545 122.820 0.328 0.000 2.279 70 A HA 0.839 5.161 4.320 0.003 0.000 0.303 70 A C 0.542 178.474 177.584 0.580 0.000 1.108 70 A CA 0.820 53.067 52.037 0.350 0.000 0.830 70 A CB 1.026 20.085 19.000 0.099 0.000 1.106 70 A HN 1.172 nan 8.150 nan 0.000 0.493 71 H N -0.155 119.134 119.070 0.366 0.000 2.627 71 H HA 0.167 4.725 4.556 0.003 0.000 0.211 71 H C -0.181 175.357 175.328 0.350 0.000 0.873 71 H CA 0.749 56.949 56.048 0.253 0.000 0.969 71 H CB 0.345 29.951 29.762 -0.260 0.000 1.328 71 H HN 0.617 nan 8.280 nan 0.000 0.423 72 N N 1.132 119.937 118.700 0.176 0.000 2.682 72 N HA 0.131 4.873 4.740 0.003 0.000 0.252 72 N C 0.195 175.730 175.510 0.041 0.000 1.081 72 N CA -0.248 52.862 53.050 0.099 0.000 0.844 72 N CB 0.440 38.979 38.487 0.085 0.000 1.167 72 N HN 0.343 nan 8.380 nan 0.000 0.523 73 L N 0.936 122.118 121.223 -0.070 0.000 2.351 73 L HA -0.191 4.151 4.340 0.003 0.000 0.220 73 L C 1.812 178.632 176.870 -0.083 0.000 1.127 73 L CA 1.406 56.129 54.840 -0.194 0.000 0.786 73 L CB -0.587 41.227 42.059 -0.408 0.000 0.914 73 L HN 0.588 nan 8.230 nan 0.000 0.443 74 S N -1.856 113.827 115.700 -0.028 0.000 2.489 74 S HA 0.069 4.541 4.470 0.003 0.000 0.228 74 S C 1.065 175.667 174.600 0.002 0.000 0.995 74 S CA 0.061 58.256 58.200 -0.008 0.000 0.934 74 S CB 0.066 63.271 63.200 0.008 0.000 0.771 74 S HN 0.226 nan 8.310 nan 0.000 0.522 75 R N 2.034 122.541 120.500 0.012 0.000 2.828 75 R HA 0.439 4.781 4.340 0.003 0.000 0.264 75 R C -0.058 176.254 176.300 0.020 0.000 1.022 75 R CA -0.956 55.157 56.100 0.022 0.000 1.021 75 R CB 0.943 31.267 30.300 0.041 0.000 1.163 75 R HN 0.531 nan 8.270 nan 0.000 0.494 76 R N 0.463 120.975 120.500 0.020 0.000 2.590 76 R HA 0.191 4.534 4.340 0.003 0.000 0.274 76 R C -0.791 175.530 176.300 0.036 0.000 1.061 76 R CA 0.255 56.366 56.100 0.018 0.000 1.081 76 R CB 0.533 30.841 30.300 0.014 0.000 0.984 76 R HN 0.452 nan 8.270 nan 0.000 0.448 77 E N 3.301 123.523 120.200 0.037 0.000 2.432 77 E HA 0.141 4.493 4.350 0.003 0.000 0.272 77 E C -2.241 174.384 176.600 0.042 0.000 0.937 77 E CA -1.975 54.463 56.400 0.063 0.000 0.812 77 E CB 2.228 31.991 29.700 0.106 0.000 1.377 77 E HN 0.535 nan 8.360 nan 0.000 0.399 78 P HA -0.200 nan 4.420 nan 0.000 0.218 78 P C 1.438 178.740 177.300 0.004 0.000 1.146 78 P CA 1.368 64.474 63.100 0.010 0.000 0.813 78 P CB -0.014 31.691 31.700 0.008 0.000 0.778 79 T N -3.921 110.640 114.554 0.011 0.000 3.098 79 T HA -0.046 4.306 4.350 0.003 0.000 0.266 79 T C 0.923 175.627 174.700 0.006 0.000 1.145 79 T CA 0.360 62.445 62.100 -0.025 0.000 1.092 79 T CB -0.547 68.262 68.868 -0.098 0.000 0.908 79 T HN 0.089 nan 8.240 nan 0.000 0.526 80 R N 1.290 121.808 120.500 0.030 0.000 2.539 80 R HA 0.433 4.775 4.340 0.003 0.000 0.275 80 R C -0.102 176.205 176.300 0.012 0.000 1.077 80 R CA -0.066 56.056 56.100 0.037 0.000 1.097 80 R CB 0.486 30.801 30.300 0.026 0.000 1.018 80 R HN 0.426 nan 8.270 nan 0.000 0.483 81 Q N 1.518 121.341 119.800 0.040 0.000 2.310 81 Q HA 0.349 4.691 4.340 0.003 0.000 0.270 81 Q C -1.378 174.605 176.000 -0.027 0.000 1.025 81 Q CA -0.656 55.146 55.803 -0.001 0.000 0.772 81 Q CB 2.658 31.502 28.738 0.177 0.000 1.253 81 Q HN 0.295 nan 8.270 nan 0.000 0.450 82 V N 3.976 123.736 119.914 -0.256 0.000 2.417 82 V HA 0.558 4.680 4.120 0.003 0.000 0.291 82 V C -0.677 175.156 176.094 -0.435 0.000 1.024 82 V CA -0.426 61.758 62.300 -0.192 0.000 0.861 82 V CB 0.602 32.351 31.823 -0.124 0.000 0.985 82 V HN 0.592 nan 8.190 nan 0.000 0.436 83 F N 1.787 121.736 119.950 -0.001 0.000 2.661 83 F HA 0.908 5.437 4.527 0.004 0.000 0.347 83 F C 0.475 176.272 175.800 -0.005 0.000 1.086 83 F CA -0.700 57.297 58.000 -0.007 0.000 1.016 83 F CB 1.774 40.767 39.000 -0.011 0.000 1.368 83 F HN 0.568 nan 8.300 nan 0.000 0.505 84 A N 0.113 123.061 122.820 0.213 0.000 2.430 84 A HA 0.775 5.097 4.320 0.003 0.000 0.300 84 A C -1.511 176.126 177.584 0.090 0.000 1.124 84 A CA -0.755 51.349 52.037 0.111 0.000 0.766 84 A CB 1.260 20.299 19.000 0.065 0.000 1.328 84 A HN 0.444 nan 8.150 nan 0.000 0.424 85 V N 1.204 121.151 119.914 0.056 0.000 2.530 85 V HA 0.205 4.327 4.120 0.003 0.000 0.282 85 V C 1.051 177.149 176.094 0.007 0.000 1.048 85 V CA 0.466 62.785 62.300 0.031 0.000 0.997 85 V CB 1.160 33.005 31.823 0.037 0.000 0.987 85 V HN 1.098 nan 8.190 nan 0.000 0.477 86 Q N 3.722 123.511 119.800 -0.019 0.000 2.422 86 Q HA 0.325 4.667 4.340 0.003 0.000 0.255 86 Q C 0.610 176.584 176.000 -0.044 0.000 0.864 86 Q CA 0.058 55.842 55.803 -0.032 0.000 0.968 86 Q CB 0.800 29.509 28.738 -0.049 0.000 1.130 86 Q HN 0.698 nan 8.270 nan 0.000 0.556 87 R N -0.168 120.307 120.500 -0.041 0.000 2.740 87 R HA 0.592 4.934 4.340 0.003 0.000 0.273 87 R C -1.615 174.630 176.300 -0.092 0.000 0.998 87 R CA -0.340 55.695 56.100 -0.108 0.000 0.900 87 R CB 2.070 32.319 30.300 -0.085 0.000 1.223 87 R HN 0.062 nan 8.270 nan 0.000 0.466 88 I N 2.387 122.797 120.570 -0.267 0.000 2.545 88 I HA 0.478 4.650 4.170 0.003 0.000 0.292 88 I C -1.170 174.761 176.117 -0.311 0.000 1.040 88 I CA -0.578 60.648 61.300 -0.123 0.000 1.068 88 I CB 1.648 39.619 38.000 -0.047 0.000 1.251 88 I HN 0.382 nan 8.210 nan 0.000 0.424 89 F N 3.515 123.555 119.950 0.151 0.000 2.547 89 F HA 0.559 5.087 4.527 0.002 0.000 0.316 89 F C -0.064 175.968 175.800 0.386 0.000 1.121 89 F CA -0.508 57.647 58.000 0.257 0.000 0.911 89 F CB 1.921 41.030 39.000 0.183 0.000 1.179 89 F HN 0.346 nan 8.300 nan 0.000 0.443 90 E N 1.258 121.758 120.200 0.500 0.000 2.356 90 E HA 0.297 4.649 4.350 0.003 0.000 0.275 90 E C -1.405 175.227 176.600 0.052 0.000 0.904 90 E CA -1.075 55.476 56.400 0.251 0.000 0.757 90 E CB 2.532 32.313 29.700 0.135 0.000 1.232 90 E HN 0.349 nan 8.360 nan 0.000 0.442 91 N N 1.544 120.055 118.700 -0.315 0.000 2.790 91 N HA 0.321 5.063 4.740 0.003 0.000 0.256 91 N C -0.578 174.805 175.510 -0.211 0.000 1.409 91 N CA 0.609 53.394 53.050 -0.442 0.000 0.799 91 N CB 0.796 38.538 38.487 -1.241 0.000 1.170 91 N HN 0.817 nan 8.380 nan 0.000 0.507 99 L N -0.180 121.004 121.223 -0.065 0.000 3.184 99 L HA 0.315 4.657 4.340 0.003 0.000 0.283 99 L C 0.566 177.562 176.870 0.209 0.000 1.218 99 L CA -0.351 54.564 54.840 0.125 0.000 1.028 99 L CB 0.486 42.629 42.059 0.140 0.000 1.400 99 L HN 0.184 nan 8.230 nan 0.000 0.591 100 L N 1.329 122.628 121.223 0.127 0.000 2.529 100 L HA -0.045 4.297 4.340 0.003 0.000 0.287 100 L C 0.489 177.494 176.870 0.226 0.000 1.241 100 L CA 0.655 55.596 54.840 0.167 0.000 0.857 100 L CB -0.049 42.066 42.059 0.094 0.000 1.113 100 L HN 0.494 nan 8.230 nan 0.000 0.504 101 N N 0.810 119.671 118.700 0.267 0.000 2.725 101 N HA -0.199 4.543 4.740 0.003 0.000 0.251 101 N C -0.520 175.063 175.510 0.123 0.000 1.031 101 N CA 0.301 53.487 53.050 0.228 0.000 0.720 101 N CB -0.806 37.800 38.487 0.198 0.000 0.930 101 N HN 0.564 nan 8.380 nan 0.000 0.543 102 D N 1.426 121.921 120.400 0.159 0.000 2.688 102 D HA 0.317 4.959 4.640 0.003 0.000 0.228 102 D C -0.307 175.958 176.300 -0.059 0.000 1.116 102 D CA 0.248 54.308 54.000 0.099 0.000 1.023 102 D CB -0.031 40.881 40.800 0.187 0.000 1.100 102 D HN 0.463 nan 8.370 nan 0.000 0.487 103 I N 0.404 120.866 120.570 -0.181 0.000 2.894 103 I HA 0.509 4.681 4.170 0.003 0.000 0.302 103 I C -1.847 174.228 176.117 -0.069 0.000 1.188 103 I CA -0.906 60.303 61.300 -0.152 0.000 1.014 103 I CB 2.212 40.026 38.000 -0.311 0.000 1.242 103 I HN -0.147 nan 8.210 nan 0.000 0.430 104 V N 7.547 127.486 119.914 0.042 0.000 2.932 104 V HA 0.556 4.678 4.120 0.003 0.000 0.307 104 V C -1.593 174.604 176.094 0.172 0.000 1.147 104 V CA -0.528 61.859 62.300 0.145 0.000 0.951 104 V CB 2.226 34.085 31.823 0.061 0.000 1.031 104 V HN 0.511 nan 8.190 nan 0.000 0.426 105 I N 6.710 127.424 120.570 0.239 0.000 2.354 105 I HA 0.488 4.660 4.170 0.003 0.000 0.292 105 I C -0.328 175.975 176.117 0.310 0.000 0.989 105 I CA -0.505 60.895 61.300 0.167 0.000 1.188 105 I CB 1.418 39.375 38.000 -0.071 0.000 1.342 105 I HN 0.493 nan 8.210 nan 0.000 0.457 106 L N 5.808 127.182 121.223 0.252 0.000 2.319 106 L HA 0.444 4.786 4.340 0.003 0.000 0.281 106 L C 0.216 177.184 176.870 0.164 0.000 1.005 106 L CA -0.528 54.437 54.840 0.208 0.000 0.828 106 L CB 1.534 43.660 42.059 0.112 0.000 1.227 106 L HN 0.572 nan 8.230 nan 0.000 0.415 107 Q N 3.040 122.901 119.800 0.102 0.000 2.327 107 Q HA 0.487 4.829 4.340 0.003 0.000 0.254 107 Q C -0.906 174.930 176.000 -0.274 0.000 0.952 107 Q CA -0.418 55.135 55.803 -0.417 0.000 0.884 107 Q CB 1.179 29.669 28.738 -0.413 0.000 1.224 107 Q HN 0.560 nan 8.270 nan 0.000 0.422 108 L N 2.291 123.290 121.223 -0.374 0.000 2.448 108 L HA 0.253 4.595 4.340 0.003 0.000 0.258 108 L C 1.364 178.155 176.870 -0.132 0.000 1.104 108 L CA -0.865 53.848 54.840 -0.213 0.000 0.800 108 L CB 0.467 42.308 42.059 -0.364 0.000 1.241 108 L HN 0.812 nan 8.230 nan 0.000 0.472 109 N N -0.282 118.437 118.700 0.032 0.000 2.463 109 N HA 0.029 4.771 4.740 0.003 0.000 0.181 109 N C 0.276 175.835 175.510 0.083 0.000 1.078 109 N CA 0.536 53.620 53.050 0.056 0.000 0.902 109 N CB 0.325 38.866 38.487 0.090 0.000 0.970 109 N HN 0.684 nan 8.380 nan 0.000 0.451 110 G N -1.172 107.705 108.800 0.128 0.000 2.782 110 G HA2 0.536 4.498 3.960 0.003 0.000 0.304 110 G HA3 0.536 4.498 3.960 0.003 0.000 0.304 110 G C -1.716 173.086 174.900 -0.163 0.000 1.315 110 G CA -0.532 44.648 45.100 0.133 0.000 0.791 110 G HN 0.072 nan 8.290 nan 0.000 0.519 111 S N -0.477 115.196 115.700 -0.044 0.000 2.472 111 S HA 0.713 5.185 4.470 0.003 0.000 0.303 111 S C 0.489 175.040 174.600 -0.082 0.000 1.099 111 S CA -0.111 57.986 58.200 -0.172 0.000 1.077 111 S CB 1.473 64.645 63.200 -0.046 0.000 1.031 111 S HN 1.130 nan 8.310 nan 0.000 0.487 112 A N 2.207 124.901 122.820 -0.210 0.000 2.425 112 A HA 0.452 4.774 4.320 0.003 0.000 0.242 112 A C 0.388 178.030 177.584 0.096 0.000 1.077 112 A CA -0.113 51.945 52.037 0.035 0.000 0.781 112 A CB -0.069 18.926 19.000 -0.009 0.000 1.020 112 A HN 0.639 nan 8.150 nan 0.000 0.494 113 T N 2.977 117.613 114.554 0.137 0.000 2.794 113 T HA 0.333 4.685 4.350 0.003 0.000 0.304 113 T C 0.293 175.030 174.700 0.062 0.000 0.973 113 T CA 0.201 62.351 62.100 0.084 0.000 0.972 113 T CB -0.598 68.316 68.868 0.076 0.000 0.952 113 T HN 0.399 nan 8.240 nan 0.000 0.509 114 I N 5.970 126.568 120.570 0.047 0.000 2.671 114 I HA 0.066 4.238 4.170 0.003 0.000 0.285 114 I C 0.789 176.923 176.117 0.029 0.000 1.148 114 I CA -0.012 61.313 61.300 0.041 0.000 1.386 114 I CB -0.248 37.774 38.000 0.036 0.000 1.406 114 I HN 0.674 nan 8.210 nan 0.000 0.540 115 N N 5.140 123.854 118.700 0.023 0.000 3.550 115 N HA 0.473 5.215 4.740 0.003 0.000 0.345 115 N C 0.554 176.059 175.510 -0.008 0.000 1.647 115 N CA -0.252 52.800 53.050 0.004 0.000 0.737 115 N CB 0.257 38.740 38.487 -0.006 0.000 2.178 115 N HN 0.255 nan 8.380 nan 0.000 0.638 116 A N -0.134 122.667 122.820 -0.031 0.000 1.902 116 A HA -0.121 4.201 4.320 0.003 0.000 0.217 116 A C 1.464 179.006 177.584 -0.069 0.000 1.181 116 A CA 1.725 53.734 52.037 -0.047 0.000 0.623 116 A CB -1.370 17.593 19.000 -0.062 0.000 0.818 116 A HN 0.751 nan 8.150 nan 0.000 0.443 117 N N -1.505 117.127 118.700 -0.113 0.000 2.422 117 N HA 0.175 4.917 4.740 0.003 0.000 0.181 117 N C -0.884 174.604 175.510 -0.036 0.000 1.080 117 N CA 0.165 53.113 53.050 -0.170 0.000 0.893 117 N CB 0.654 38.928 38.487 -0.355 0.000 0.973 117 N HN 0.218 nan 8.380 nan 0.000 0.456 118 V N 1.540 121.460 119.914 0.009 0.000 2.524 118 V HA 0.331 4.453 4.120 0.003 0.000 0.297 118 V C -0.939 175.203 176.094 0.081 0.000 1.035 118 V CA -0.722 61.617 62.300 0.066 0.000 0.867 118 V CB 1.640 33.510 31.823 0.079 0.000 1.004 118 V HN 0.015 nan 8.190 nan 0.000 0.426 119 Q N 2.544 122.419 119.800 0.125 0.000 2.462 119 Q HA 0.571 4.913 4.340 0.003 0.000 0.285 119 Q C -1.208 174.907 176.000 0.192 0.000 1.035 119 Q CA -0.777 55.109 55.803 0.138 0.000 0.799 119 Q CB 3.153 31.976 28.738 0.142 0.000 1.452 119 Q HN 0.452 nan 8.270 nan 0.000 0.404 120 V N 1.199 121.196 119.914 0.138 0.000 2.530 120 V HA 0.425 4.547 4.120 0.003 0.000 0.282 120 V C 0.291 176.447 176.094 0.103 0.000 1.048 120 V CA -0.157 62.211 62.300 0.112 0.000 0.997 120 V CB 1.017 32.871 31.823 0.051 0.000 0.987 120 V HN 0.851 nan 8.190 nan 0.000 0.477 121 A N 5.579 128.415 122.820 0.028 0.000 2.287 121 A HA 0.638 4.960 4.320 0.003 0.000 0.273 121 A C -0.125 177.353 177.584 -0.177 0.000 1.091 121 A CA -0.506 51.396 52.037 -0.226 0.000 0.817 121 A CB 0.523 19.047 19.000 -0.794 0.000 1.069 121 A HN 0.727 nan 8.150 nan 0.000 0.492 122 Q N 0.188 119.869 119.800 -0.198 0.000 2.257 122 Q HA 0.541 4.883 4.340 0.003 0.000 0.262 122 Q C -0.834 175.060 176.000 -0.175 0.000 0.997 122 Q CA -0.484 55.236 55.803 -0.137 0.000 0.873 122 Q CB 1.822 30.510 28.738 -0.083 0.000 1.312 122 Q HN 0.620 nan 8.270 nan 0.000 0.450 123 L N 2.505 123.638 121.223 -0.150 0.000 2.358 123 L HA 0.541 4.883 4.340 0.003 0.000 0.268 123 L C -1.939 174.821 176.870 -0.183 0.000 1.032 123 L CA -1.801 52.935 54.840 -0.174 0.000 0.805 123 L CB 1.351 43.330 42.059 -0.133 0.000 1.253 123 L HN 0.369 nan 8.230 nan 0.000 0.452 124 P HA 0.185 nan 4.420 nan 0.000 0.276 124 P C -0.825 176.399 177.300 -0.126 0.000 1.244 124 P CA -0.442 62.502 63.100 -0.261 0.000 0.801 124 P CB 1.057 32.440 31.700 -0.528 0.000 1.006 125 A N 1.874 124.652 122.820 -0.070 0.000 2.445 125 A HA 0.097 4.419 4.320 0.003 0.000 0.242 125 A C 0.685 178.251 177.584 -0.030 0.000 1.075 125 A CA -0.053 51.960 52.037 -0.040 0.000 0.777 125 A CB -0.388 18.600 19.000 -0.020 0.000 1.013 125 A HN 0.600 nan 8.150 nan 0.000 0.493 126 Q N 0.750 120.536 119.800 -0.024 0.000 2.354 126 Q HA 0.314 4.656 4.340 0.003 0.000 0.310 126 Q C 1.350 177.339 176.000 -0.018 0.000 1.104 126 Q CA 2.156 57.948 55.803 -0.019 0.000 0.968 126 Q CB 0.022 28.752 28.738 -0.014 0.000 1.251 126 Q HN 2.081 nan 8.270 nan 0.000 0.411 127 G N 3.208 111.993 108.800 -0.024 0.000 2.328 127 G HA2 -0.425 3.537 3.960 0.003 0.000 0.256 127 G HA3 -0.425 3.537 3.960 0.003 0.000 0.256 127 G C 0.207 175.108 174.900 0.003 0.000 1.014 127 G CA 0.453 45.541 45.100 -0.020 0.000 0.620 127 G HN 0.820 nan 8.290 nan 0.000 0.530 128 R N 1.239 121.754 120.500 0.024 0.000 2.513 128 R HA 0.289 4.631 4.340 0.003 0.000 0.333 128 R C 0.584 176.934 176.300 0.082 0.000 0.925 128 R CA 0.002 56.139 56.100 0.061 0.000 1.072 128 R CB 0.071 30.433 30.300 0.103 0.000 0.914 128 R HN 0.446 nan 8.270 nan 0.000 0.408 129 R N 4.815 125.335 120.500 0.033 0.000 2.428 129 R HA 0.294 4.636 4.340 0.003 0.000 0.294 129 R C -0.585 175.695 176.300 -0.033 0.000 1.000 129 R CA -0.600 55.505 56.100 0.008 0.000 0.960 129 R CB 0.834 31.131 30.300 -0.005 0.000 1.076 129 R HN 0.566 nan 8.270 nan 0.000 0.475 130 L N 2.978 124.162 121.223 -0.065 0.000 2.289 130 L HA 0.438 4.780 4.340 0.003 0.000 0.285 130 L C 0.620 177.439 176.870 -0.085 0.000 1.049 130 L CA -0.654 54.109 54.840 -0.130 0.000 0.804 130 L CB 1.796 43.730 42.059 -0.209 0.000 1.195 130 L HN 0.780 nan 8.230 nan 0.000 0.428 131 G N 1.715 110.464 108.800 -0.085 0.000 2.356 131 G HA2 0.149 4.111 3.960 0.003 0.000 0.322 131 G HA3 0.149 4.111 3.960 0.003 0.000 0.322 131 G C -0.291 174.574 174.900 -0.059 0.000 1.125 131 G CA -0.520 44.545 45.100 -0.059 0.000 0.885 131 G HN 0.787 nan 8.290 nan 0.000 0.467 132 N N 0.708 119.382 118.700 -0.043 0.000 2.131 132 N HA 0.147 4.889 4.740 0.003 0.000 0.276 132 N C 1.480 176.965 175.510 -0.042 0.000 1.295 132 N CA 1.575 54.602 53.050 -0.038 0.000 0.818 132 N CB 0.163 38.635 38.487 -0.025 0.000 1.049 132 N HN 0.962 nan 8.380 nan 0.000 0.484 133 G N 1.490 110.262 108.800 -0.047 0.000 2.307 133 G HA2 -0.255 3.707 3.960 0.003 0.000 0.210 133 G HA3 -0.255 3.707 3.960 0.003 0.000 0.210 133 G C 0.049 174.915 174.900 -0.057 0.000 1.005 133 G CA -0.025 45.048 45.100 -0.045 0.000 0.634 133 G HN 0.605 nan 8.290 nan 0.000 0.496 134 V N 2.628 122.497 119.914 -0.076 0.000 2.901 134 V HA 0.322 4.444 4.120 0.003 0.000 0.307 134 V C 0.413 176.453 176.094 -0.089 0.000 1.084 134 V CA 0.291 62.536 62.300 -0.090 0.000 1.184 134 V CB 1.339 33.083 31.823 -0.132 0.000 0.941 134 V HN 0.411 nan 8.190 nan 0.000 0.493 135 Q N 2.738 122.491 119.800 -0.077 0.000 2.398 135 Q HA 0.394 4.736 4.340 0.003 0.000 0.251 135 Q C -0.611 175.338 176.000 -0.085 0.000 0.999 135 Q CA -0.193 55.567 55.803 -0.072 0.000 0.874 135 Q CB 1.471 30.181 28.738 -0.046 0.000 1.215 135 Q HN 0.862 nan 8.270 nan 0.000 0.470 136 c N 1.703 120.235 118.600 -0.113 0.000 2.451 136 c HA 0.740 5.312 4.570 0.003 0.000 0.391 136 c C -0.091 173.917 174.090 -0.137 0.000 1.286 136 c CA -0.736 55.510 56.329 -0.139 0.000 1.935 136 c CB 1.076 43.463 42.510 -0.203 0.000 2.188 136 c HN 0.765 nan 8.230 nan 0.000 0.523 137 L N 1.235 122.353 121.223 -0.175 0.000 2.409 137 L HA 0.755 5.097 4.340 0.003 0.000 0.272 137 L C -0.164 176.578 176.870 -0.215 0.000 0.980 137 L CA 0.033 54.759 54.840 -0.191 0.000 0.826 137 L CB 1.147 43.058 42.059 -0.246 0.000 1.268 137 L HN 0.887 nan 8.230 nan 0.000 0.407 138 A N 6.036 128.768 122.820 -0.148 0.000 2.311 138 A HA 1.000 5.322 4.320 0.003 0.000 0.334 138 A C -0.595 176.924 177.584 -0.108 0.000 1.139 138 A CA -0.423 51.570 52.037 -0.073 0.000 0.830 138 A CB 1.320 20.361 19.000 0.069 0.000 1.234 138 A HN 0.904 nan 8.150 nan 0.000 0.483 139 M N -0.374 119.179 119.600 -0.080 0.000 2.773 139 M HA 0.824 5.306 4.480 0.003 0.000 0.270 139 M C -0.400 175.836 176.300 -0.105 0.000 1.238 139 M CA -0.167 55.044 55.300 -0.148 0.000 0.832 139 M CB 1.823 34.260 32.600 -0.272 0.000 1.672 139 M HN 1.877 nan 8.290 nan 0.000 0.480 140 G N -0.112 108.568 108.800 -0.201 0.000 2.328 140 G HA2 0.317 4.279 3.960 0.003 0.000 0.299 140 G HA3 0.317 4.279 3.960 0.003 0.000 0.299 140 G C -1.931 172.817 174.900 -0.253 0.000 1.435 140 G CA -0.782 44.233 45.100 -0.143 0.000 0.865 140 G HN 0.877 nan 8.290 nan 0.000 0.601 141 W N 1.296 122.492 121.300 -0.174 0.000 3.223 141 W HA 0.360 5.022 4.660 0.003 0.000 0.389 141 W C 1.221 177.587 176.519 -0.254 0.000 1.118 141 W CA -0.036 57.116 57.345 -0.322 0.000 1.902 141 W CB 0.770 29.827 29.460 -0.672 0.000 1.094 141 W HN 0.845 nan 8.180 nan 0.000 0.666 142 G N 0.881 109.736 108.800 0.091 0.000 2.712 142 G HA2 0.143 4.105 3.960 0.003 0.000 0.258 142 G HA3 0.143 4.105 3.960 0.003 0.000 0.258 142 G C -0.468 174.486 174.900 0.090 0.000 1.241 142 G CA -0.631 44.550 45.100 0.137 0.000 0.923 142 G HN -0.054 nan 8.290 nan 0.000 0.548 143 L N -0.340 120.949 121.223 0.111 0.000 2.601 143 L HA -0.032 4.310 4.340 0.003 0.000 0.277 143 L C 1.630 178.513 176.870 0.023 0.000 1.219 143 L CA 0.014 54.903 54.840 0.083 0.000 0.915 143 L CB 0.635 42.749 42.059 0.092 0.000 1.160 143 L HN 0.383 nan 8.230 nan 0.000 0.494 144 L N 3.888 125.127 121.223 0.027 0.000 2.362 144 L HA 0.212 4.554 4.340 0.003 0.000 0.219 144 L C 1.021 177.887 176.870 -0.006 0.000 1.134 144 L CA 1.296 56.141 54.840 0.007 0.000 0.807 144 L CB -1.096 40.972 42.059 0.015 0.000 0.927 144 L HN 0.850 nan 8.230 nan 0.000 0.447 148 N N 2.853 121.574 118.700 0.035 0.000 2.776 148 N HA 0.283 5.025 4.740 0.003 0.000 0.245 148 N C -1.374 174.153 175.510 0.029 0.000 1.121 148 N CA -0.352 52.715 53.050 0.030 0.000 0.852 148 N CB 1.283 39.783 38.487 0.022 0.000 1.142 148 N HN 0.238 nan 8.380 nan 0.000 0.514 149 R N -1.061 119.460 120.500 0.035 0.000 0.913 149 R HA -0.104 4.238 4.340 0.003 0.000 0.433 149 R C -0.417 175.912 176.300 0.048 0.000 1.364 149 R CA 0.184 56.306 56.100 0.037 0.000 1.039 149 R CB -1.616 28.701 30.300 0.030 0.000 3.164 149 R HN 0.398 nan 8.270 nan 0.000 0.522 150 G N 2.323 111.156 108.800 0.055 0.000 3.022 150 G HA2 0.458 4.420 3.960 0.003 0.000 0.157 150 G HA3 0.458 4.420 3.960 0.003 0.000 0.157 150 G C 0.551 175.496 174.900 0.074 0.000 1.691 150 G CA -0.533 44.611 45.100 0.073 0.000 1.079 150 G HN 0.548 nan 8.290 nan 0.000 0.549 151 I N 1.137 121.758 120.570 0.086 0.000 3.060 151 I HA 0.279 4.451 4.170 0.003 0.000 0.285 151 I C 1.195 177.352 176.117 0.067 0.000 1.190 151 I CA -0.353 61.000 61.300 0.088 0.000 1.363 151 I CB 0.990 39.055 38.000 0.107 0.000 1.396 151 I HN 0.428 nan 8.210 nan 0.000 0.607 152 A N 3.605 126.469 122.820 0.074 0.000 2.425 152 A HA 0.266 4.588 4.320 0.003 0.000 0.249 152 A C 0.928 178.586 177.584 0.123 0.000 1.084 152 A CA 0.031 52.120 52.037 0.086 0.000 0.781 152 A CB 0.352 19.405 19.000 0.088 0.000 1.019 152 A HN 0.844 nan 8.150 nan 0.000 0.490 153 S N 1.447 117.204 115.700 0.095 0.000 2.384 153 S HA 0.086 4.558 4.470 0.003 0.000 0.217 153 S C 0.630 175.326 174.600 0.160 0.000 1.041 153 S CA 0.616 58.868 58.200 0.087 0.000 0.948 153 S CB -0.523 62.703 63.200 0.043 0.000 0.872 153 S HN 0.485 nan 8.310 nan 0.000 0.512 154 V N 3.482 123.435 119.914 0.066 0.000 2.509 154 V HA 0.372 4.494 4.120 0.003 0.000 0.284 154 V C 0.037 175.991 176.094 -0.235 0.000 1.047 154 V CA -0.926 61.322 62.300 -0.087 0.000 0.952 154 V CB 1.189 32.934 31.823 -0.130 0.000 0.988 154 V HN 0.475 nan 8.190 nan 0.000 0.469 155 L N 5.573 126.455 121.223 -0.568 0.000 2.578 155 L HA 0.105 4.447 4.340 0.003 0.000 0.279 155 L C 0.258 176.858 176.870 -0.450 0.000 1.227 155 L CA 1.055 55.331 54.840 -0.940 0.000 0.900 155 L CB 0.142 41.608 42.059 -0.987 0.000 1.144 155 L HN 0.652 nan 8.230 nan 0.000 0.496 156 Q N 4.558 124.130 119.800 -0.379 0.000 2.248 156 Q HA 0.520 4.862 4.340 0.003 0.000 0.263 156 Q C -0.879 175.030 176.000 -0.151 0.000 1.007 156 Q CA -0.586 55.106 55.803 -0.185 0.000 0.877 156 Q CB 1.968 30.625 28.738 -0.135 0.000 1.315 156 Q HN 0.785 nan 8.270 nan 0.000 0.454 157 E N 0.142 120.298 120.200 -0.073 0.000 2.393 157 E HA 0.759 5.111 4.350 0.003 0.000 0.273 157 E C -1.356 175.217 176.600 -0.045 0.000 0.918 157 E CA -1.069 55.289 56.400 -0.069 0.000 0.773 157 E CB 1.948 31.642 29.700 -0.010 0.000 1.275 157 E HN 0.204 nan 8.360 nan 0.000 0.451 158 L N 1.684 122.873 121.223 -0.057 0.000 2.543 158 L HA 0.418 4.760 4.340 0.003 0.000 0.265 158 L C -1.910 174.934 176.870 -0.043 0.000 0.945 158 L CA -0.351 54.468 54.840 -0.035 0.000 0.869 158 L CB 2.006 44.051 42.059 -0.023 0.000 1.294 158 L HN 0.612 nan 8.230 nan 0.000 0.405 159 N N 2.883 121.565 118.700 -0.030 0.000 2.520 159 N HA 0.643 5.385 4.740 0.003 0.000 0.273 159 N C -0.427 175.061 175.510 -0.037 0.000 1.155 159 N CA 0.088 53.116 53.050 -0.036 0.000 0.967 159 N CB 1.326 39.801 38.487 -0.020 0.000 1.092 159 N HN 0.513 nan 8.380 nan 0.000 0.457 163 V N 2.998 122.856 119.914 -0.093 0.000 2.655 163 V HA 0.436 4.558 4.120 0.003 0.000 0.300 163 V C 0.246 176.306 176.094 -0.056 0.000 1.044 163 V CA 0.122 62.365 62.300 -0.094 0.000 1.095 163 V CB 1.110 32.862 31.823 -0.119 0.000 0.952 163 V HN 0.715 nan 8.190 nan 0.000 0.485 164 V N 3.809 123.702 119.914 -0.035 0.000 3.007 164 V HA 0.444 4.566 4.120 0.003 0.000 0.311 164 V C 0.643 176.735 176.094 -0.003 0.000 1.120 164 V CA 0.143 62.434 62.300 -0.015 0.000 0.980 164 V CB 2.636 34.459 31.823 -0.001 0.000 1.033 164 V HN 0.993 nan 8.190 nan 0.000 0.429 165 T N -1.764 112.791 114.554 0.001 0.000 2.990 165 T HA 0.118 4.470 4.350 0.003 0.000 0.249 165 T C 0.697 175.410 174.700 0.023 0.000 1.039 165 T CA 0.080 62.187 62.100 0.011 0.000 1.036 165 T CB 0.117 68.987 68.868 0.004 0.000 0.994 165 T HN 0.502 nan 8.240 nan 0.000 0.489 166 S N 2.194 117.905 115.700 0.019 0.000 2.549 166 S HA 0.405 4.877 4.470 0.003 0.000 0.286 166 S C 0.588 175.217 174.600 0.049 0.000 1.314 166 S CA -0.460 57.755 58.200 0.026 0.000 1.062 166 S CB -0.096 63.112 63.200 0.012 0.000 0.865 166 S HN 0.535 nan 8.310 nan 0.000 0.498 167 L N -0.395 120.867 121.223 0.064 0.000 3.608 167 L HA -0.204 4.138 4.340 0.003 0.000 0.422 167 L C 0.160 177.101 176.870 0.119 0.000 1.260 167 L CA -0.317 54.587 54.840 0.108 0.000 0.889 167 L CB -2.111 40.032 42.059 0.140 0.000 1.821 167 L HN 0.844 nan 8.230 nan 0.000 0.884 178 R N 0.242 120.776 120.500 0.057 0.000 2.193 178 R HA -0.078 4.264 4.340 0.003 0.000 0.229 178 R C 1.365 177.693 176.300 0.047 0.000 1.110 178 R CA 1.719 57.843 56.100 0.041 0.000 0.988 178 R CB -0.156 30.160 30.300 0.026 0.000 0.871 178 R HN 0.639 nan 8.270 nan 0.000 0.458 179 S N -0.196 115.544 115.700 0.067 0.000 2.650 179 S HA 0.057 4.529 4.470 0.003 0.000 0.219 179 S C 0.026 174.702 174.600 0.125 0.000 0.960 179 S CA -0.335 57.917 58.200 0.086 0.000 0.925 179 S CB -0.248 63.014 63.200 0.102 0.000 0.775 179 S HN 0.240 nan 8.310 nan 0.000 0.525 180 N N -0.658 118.109 118.700 0.111 0.000 2.405 180 N HA 0.614 5.356 4.740 0.003 0.000 0.285 180 N C -1.899 173.664 175.510 0.088 0.000 1.262 180 N CA -0.775 52.343 53.050 0.114 0.000 0.773 180 N CB 2.243 40.779 38.487 0.083 0.000 1.490 180 N HN -0.038 nan 8.380 nan 0.000 0.486 181 V N 1.123 121.100 119.914 0.105 0.000 2.435 181 V HA 0.499 4.621 4.120 0.003 0.000 0.290 181 V C -0.569 175.587 176.094 0.103 0.000 1.030 181 V CA -0.380 61.960 62.300 0.066 0.000 0.881 181 V CB 0.791 32.637 31.823 0.038 0.000 0.983 181 V HN 0.782 nan 8.190 nan 0.000 0.445 182 c N 3.362 121.997 118.600 0.059 0.000 2.667 182 c HA 0.926 5.498 4.570 0.003 0.000 0.323 182 c C 0.553 174.671 174.090 0.047 0.000 1.214 182 c CA -0.543 55.847 56.329 0.102 0.000 1.721 182 c CB 1.779 44.324 42.510 0.059 0.000 2.275 182 c HN 0.978 nan 8.230 nan 0.000 0.491 183 T N -0.422 114.200 114.554 0.114 0.000 2.858 183 T HA 0.886 5.238 4.350 0.003 0.000 0.285 183 T C -1.183 173.555 174.700 0.063 0.000 1.052 183 T CA -0.712 61.413 62.100 0.042 0.000 1.009 183 T CB 1.654 70.514 68.868 -0.014 0.000 1.241 183 T HN 0.787 nan 8.240 nan 0.000 0.542 184 L N 0.554 121.793 121.223 0.028 0.000 2.643 184 L HA 0.656 4.998 4.340 0.003 0.000 0.257 184 L C -1.146 175.729 176.870 0.008 0.000 0.922 184 L CA -0.587 54.268 54.840 0.026 0.000 0.909 184 L CB 1.782 43.852 42.059 0.018 0.000 1.424 184 L HN 0.777 nan 8.230 nan 0.000 0.422 185 V N 2.632 122.552 119.914 0.010 0.000 3.553 185 V HA 0.597 4.719 4.120 0.003 0.000 0.287 185 V C 1.566 177.658 176.094 -0.004 0.000 1.111 185 V CA 0.411 62.711 62.300 0.000 0.000 0.950 185 V CB 1.100 32.924 31.823 0.002 0.000 1.243 185 V HN 1.066 nan 8.190 nan 0.000 0.443 186 G N 0.508 109.302 108.800 -0.010 0.000 2.445 186 G HA2 -0.368 3.594 3.960 0.003 0.000 0.257 186 G HA3 -0.368 3.594 3.960 0.003 0.000 0.257 186 G C 0.759 175.654 174.900 -0.008 0.000 0.998 186 G CA 2.179 47.273 45.100 -0.009 0.000 0.656 186 G HN 0.845 nan 8.290 nan 0.000 0.580 187 R N -1.758 118.738 120.500 -0.007 0.000 2.818 187 R HA 0.783 5.125 4.340 0.003 0.000 0.098 187 R C 0.511 176.809 176.300 -0.004 0.000 0.924 187 R CA 0.340 56.437 56.100 -0.005 0.000 0.742 187 R CB -0.085 30.213 30.300 -0.004 0.000 0.639 187 R HN 1.877 nan 8.270 nan 0.000 0.355 188 A N -0.189 122.630 122.820 -0.003 0.000 2.435 188 A HA 0.410 4.732 4.320 0.003 0.000 0.685 188 A C -0.146 177.437 177.584 -0.001 0.000 0.142 188 A CA -0.456 51.577 52.037 -0.006 0.000 0.039 188 A CB -1.297 17.700 19.000 -0.006 0.000 3.967 188 A HN 1.560 nan 8.150 nan 0.000 0.547 189 G N -1.668 107.128 108.800 -0.007 0.000 2.343 189 G HA2 0.718 4.680 3.960 0.003 0.000 0.289 189 G HA3 0.718 4.680 3.960 0.003 0.000 0.289 189 G C -0.146 174.744 174.900 -0.017 0.000 1.295 189 G CA 0.352 45.455 45.100 0.004 0.000 0.869 189 G HN 2.502 nan 8.290 nan 0.000 0.522 190 V N -2.162 117.738 119.914 -0.022 0.000 2.775 190 V HA 0.724 4.846 4.120 0.003 0.000 0.299 190 V C 0.620 176.653 176.094 -0.103 0.000 1.062 190 V CA -0.282 61.987 62.300 -0.052 0.000 1.063 190 V CB 0.659 32.427 31.823 -0.090 0.000 0.994 190 V HN 1.392 nan 8.190 nan 0.000 0.483 191 c N 3.376 121.918 118.600 -0.096 0.000 3.235 191 c HA 0.733 5.305 4.570 0.003 0.000 0.351 191 c C -0.256 173.793 174.090 -0.068 0.000 1.520 191 c CA -0.881 55.330 56.329 -0.197 0.000 1.474 191 c CB 1.606 43.974 42.510 -0.236 0.000 2.019 191 c HN 0.856 nan 8.230 nan 0.000 0.446 192 F N 2.168 122.155 119.950 0.063 0.000 2.604 192 F HA 0.405 4.934 4.527 0.003 0.000 0.393 192 F C 1.595 177.476 175.800 0.136 0.000 1.043 192 F CA 1.499 59.555 58.000 0.092 0.000 1.227 192 F CB -0.790 38.265 39.000 0.091 0.000 1.016 192 F HN 0.984 nan 8.300 nan 0.000 0.556 193 G N 1.914 110.924 108.800 0.351 0.000 2.218 193 G HA2 -0.237 3.725 3.960 0.003 0.000 0.216 193 G HA3 -0.237 3.725 3.960 0.003 0.000 0.216 193 G C 0.769 175.896 174.900 0.380 0.000 0.994 193 G CA 0.116 45.446 45.100 0.384 0.000 0.637 193 G HN 0.542 nan 8.290 nan 0.000 0.505 194 D N 0.777 121.314 120.400 0.229 0.000 2.366 194 D HA 0.207 4.849 4.640 0.003 0.000 0.205 194 D C 1.339 177.711 176.300 0.120 0.000 1.022 194 D CA 0.571 54.670 54.000 0.164 0.000 0.868 194 D CB 0.228 41.069 40.800 0.069 0.000 0.953 194 D HN 0.311 nan 8.370 nan 0.000 0.514 195 S N -0.351 115.417 115.700 0.114 0.000 2.561 195 S HA 0.240 4.712 4.470 0.003 0.000 0.294 195 S C 1.562 176.219 174.600 0.096 0.000 1.294 195 S CA 1.035 59.285 58.200 0.084 0.000 1.055 195 S CB 0.725 64.009 63.200 0.140 0.000 0.819 195 S HN 0.496 nan 8.310 nan 0.000 0.503 196 G N 2.369 111.216 108.800 0.079 0.000 2.205 196 G HA2 -0.282 3.680 3.960 0.003 0.000 0.261 196 G HA3 -0.282 3.680 3.960 0.003 0.000 0.261 196 G C 0.227 175.195 174.900 0.113 0.000 0.980 196 G CA 0.287 45.438 45.100 0.085 0.000 0.632 196 G HN 0.772 nan 8.290 nan 0.000 0.533 197 S N 2.669 118.447 115.700 0.130 0.000 2.592 197 S HA 0.583 5.055 4.470 0.003 0.000 0.271 197 S C -1.869 172.840 174.600 0.182 0.000 1.326 197 S CA -0.556 57.738 58.200 0.158 0.000 1.024 197 S CB 1.865 65.151 63.200 0.143 0.000 0.921 197 S HN 0.419 nan 8.310 nan 0.000 0.527 198 P HA 0.407 nan 4.420 nan 0.000 0.282 198 P C -1.199 176.162 177.300 0.101 0.000 1.259 198 P CA -0.755 62.428 63.100 0.139 0.000 0.826 198 P CB 0.639 32.415 31.700 0.127 0.000 1.064 199 L N 2.782 124.012 121.223 0.012 0.000 2.298 199 L HA 0.369 4.711 4.340 0.003 0.000 0.284 199 L C -0.963 175.818 176.870 -0.147 0.000 1.013 199 L CA -0.677 54.060 54.840 -0.171 0.000 0.824 199 L CB 1.258 43.004 42.059 -0.521 0.000 1.221 199 L HN 0.035 nan 8.230 nan 0.000 0.418 200 V N 4.815 124.633 119.914 -0.160 0.000 2.383 200 V HA 0.477 4.599 4.120 0.003 0.000 0.275 200 V C 0.093 176.125 176.094 -0.103 0.000 1.036 200 V CA -0.373 61.850 62.300 -0.128 0.000 0.889 200 V CB 0.726 32.453 31.823 -0.159 0.000 0.985 200 V HN 0.941 nan 8.190 nan 0.000 0.459 209 I N 2.280 122.702 120.570 -0.247 0.000 2.406 209 I HA 0.087 4.259 4.170 0.003 0.000 0.293 209 I C 1.063 177.066 176.117 -0.191 0.000 1.101 209 I CA 0.389 61.568 61.300 -0.201 0.000 1.334 209 I CB -0.208 37.670 38.000 -0.202 0.000 1.421 209 I HN 0.638 nan 8.210 nan 0.000 0.513 210 H N 4.075 123.088 119.070 -0.096 0.000 2.654 210 H HA 0.311 4.869 4.556 0.003 0.000 0.264 210 H C 0.930 176.235 175.328 -0.038 0.000 0.954 210 H CA 0.310 56.316 56.048 -0.070 0.000 1.199 210 H CB 1.661 31.361 29.762 -0.102 0.000 1.446 210 H HN 0.656 nan 8.280 nan 0.000 0.516 211 G N 0.229 109.058 108.800 0.048 0.000 2.672 211 G HA2 0.549 4.511 3.960 0.003 0.000 0.292 211 G HA3 0.549 4.511 3.960 0.003 0.000 0.292 211 G C -1.356 173.666 174.900 0.203 0.000 1.375 211 G CA -0.576 44.596 45.100 0.121 0.000 0.890 211 G HN 0.043 nan 8.290 nan 0.000 0.476 212 I N 0.988 121.730 120.570 0.288 0.000 2.466 212 I HA 0.517 4.689 4.170 0.003 0.000 0.289 212 I C 0.656 176.912 176.117 0.232 0.000 1.026 212 I CA -0.890 60.560 61.300 0.249 0.000 1.078 212 I CB 2.181 40.265 38.000 0.140 0.000 1.249 212 I HN 0.633 nan 8.210 nan 0.000 0.429 213 A N 3.943 126.842 122.820 0.131 0.000 2.524 213 A HA 0.324 4.646 4.320 0.003 0.000 0.250 213 A C 0.868 178.326 177.584 -0.211 0.000 1.078 213 A CA 0.566 52.387 52.037 -0.360 0.000 0.761 213 A CB 0.513 19.341 19.000 -0.287 0.000 1.012 213 A HN 0.829 nan 8.150 nan 0.000 0.500 214 S N 1.754 117.272 115.700 -0.303 0.000 3.039 214 S HA 0.549 5.021 4.470 0.003 0.000 0.251 214 S C 0.123 174.748 174.600 0.042 0.000 1.064 214 S CA 0.714 58.875 58.200 -0.065 0.000 0.822 214 S CB -0.030 63.191 63.200 0.036 0.000 0.802 214 S HN 1.356 nan 8.310 nan 0.000 0.519 215 F N 1.360 121.217 119.950 -0.156 0.000 2.711 215 F HA 0.824 5.353 4.527 0.003 0.000 0.313 215 F C -1.080 174.643 175.800 -0.129 0.000 1.141 215 F CA -1.067 56.861 58.000 -0.120 0.000 0.941 215 F CB 1.591 40.535 39.000 -0.093 0.000 1.349 215 F HN 0.094 nan 8.300 nan 0.000 0.464 216 V N -0.377 119.635 119.914 0.163 0.000 3.102 216 V HA 0.849 4.971 4.120 0.003 0.000 0.312 216 V C -1.030 175.146 176.094 0.137 0.000 1.135 216 V CA -1.156 61.177 62.300 0.055 0.000 1.022 216 V CB 2.103 33.911 31.823 -0.025 0.000 1.056 216 V HN 1.062 nan 8.190 nan 0.000 0.436 217 R N 0.457 120.973 120.500 0.027 0.000 2.795 217 R HA 0.708 5.050 4.340 0.003 0.000 0.275 217 R C 0.617 176.827 176.300 -0.151 0.000 0.981 217 R CA -0.277 55.728 56.100 -0.159 0.000 0.917 217 R CB 1.897 31.922 30.300 -0.458 0.000 1.202 217 R HN 1.839 nan 8.270 nan 0.000 0.469 218 G N 0.912 109.630 108.800 -0.137 0.000 2.198 218 G HA2 -0.099 3.863 3.960 0.003 0.000 0.260 218 G HA3 -0.099 3.863 3.960 0.003 0.000 0.260 218 G C 0.503 175.446 174.900 0.071 0.000 1.025 218 G CA 0.464 45.601 45.100 0.062 0.000 0.769 218 G HN 1.251 nan 8.290 nan 0.000 0.507 219 G N -2.255 106.566 108.800 0.035 0.000 2.828 219 G HA2 0.083 4.045 3.960 0.003 0.000 0.463 219 G HA3 0.083 4.045 3.960 0.003 0.000 0.463 219 G C 0.441 175.323 174.900 -0.031 0.000 1.394 219 G CA -0.032 45.079 45.100 0.017 0.000 0.862 219 G HN 1.603 nan 8.290 nan 0.000 0.540 220 c N 1.121 119.646 118.600 -0.125 0.000 2.644 220 c HA 0.694 5.266 4.570 0.003 0.000 0.417 220 c C 1.456 175.507 174.090 -0.065 0.000 1.304 220 c CA 1.028 57.268 56.329 -0.149 0.000 2.035 220 c CB -0.246 42.097 42.510 -0.277 0.000 2.673 220 c HN 2.611 nan 8.230 nan 0.000 0.602 221 A N 2.409 125.204 122.820 -0.041 0.000 1.389 221 A HA 0.254 4.576 4.320 0.003 0.000 0.181 221 A C 0.907 178.497 177.584 0.011 0.000 1.171 221 A CA 0.820 52.849 52.037 -0.013 0.000 0.573 221 A CB -1.402 17.581 19.000 -0.027 0.000 1.152 221 A HN 2.226 nan 8.150 nan 0.000 0.150 222 G N 0.620 109.436 108.800 0.027 0.000 4.260 222 G HA2 0.338 4.300 3.960 0.003 0.000 0.164 222 G HA3 0.338 4.300 3.960 0.003 0.000 0.164 222 G C 0.753 175.631 174.900 -0.037 0.000 0.955 222 G CA 0.581 45.680 45.100 -0.003 0.000 0.797 222 G HN 0.961 nan 8.290 nan 0.000 0.516 223 L N -0.542 120.646 121.223 -0.058 0.000 2.388 223 L HA 0.459 4.801 4.340 0.003 0.000 0.209 223 L C 0.257 176.914 176.870 -0.355 0.000 1.061 223 L CA 0.367 55.060 54.840 -0.246 0.000 0.834 223 L CB 0.177 42.007 42.059 -0.381 0.000 1.029 223 L HN 0.055 nan 8.230 nan 0.000 0.473 224 Y N 0.567 120.879 120.300 0.019 0.000 2.446 224 Y HA 0.452 5.004 4.550 0.004 0.000 0.345 224 Y C -2.189 173.722 175.900 0.019 0.000 0.984 224 Y CA -2.907 55.209 58.100 0.027 0.000 1.058 224 Y CB 0.944 39.429 38.460 0.042 0.000 1.220 224 Y HN -0.183 nan 8.280 nan 0.000 0.455 225 P HA 0.140 nan 4.420 nan 0.000 0.276 225 P C -0.967 176.374 177.300 0.068 0.000 1.244 225 P CA -0.412 62.750 63.100 0.102 0.000 0.801 225 P CB 1.206 32.954 31.700 0.080 0.000 1.006 226 D N -0.214 120.218 120.400 0.053 0.000 2.313 226 D HA 0.429 5.071 4.640 0.003 0.000 0.247 226 D C -0.060 176.175 176.300 -0.109 0.000 1.094 226 D CA 0.178 54.141 54.000 -0.062 0.000 0.925 226 D CB 0.693 41.477 40.800 -0.027 0.000 1.188 226 D HN 0.374 nan 8.370 nan 0.000 0.430 227 A N 1.793 124.322 122.820 -0.486 0.000 2.331 227 A HA 0.657 4.979 4.320 0.003 0.000 0.320 227 A C -1.134 176.132 177.584 -0.531 0.000 1.138 227 A CA -0.665 51.044 52.037 -0.548 0.000 0.790 227 A CB 0.430 18.659 19.000 -1.285 0.000 1.206 227 A HN 0.437 nan 8.150 nan 0.000 0.470 228 F N 1.510 121.340 119.950 -0.201 0.000 2.520 228 F HA 0.610 5.139 4.527 0.003 0.000 0.322 228 F C 0.848 176.646 175.800 -0.003 0.000 1.103 228 F CA -0.657 57.297 58.000 -0.077 0.000 0.926 228 F CB 2.154 41.133 39.000 -0.036 0.000 1.154 228 F HN 0.732 nan 8.300 nan 0.000 0.453 229 A N 3.608 126.556 122.820 0.214 0.000 2.511 229 A HA 0.351 4.673 4.320 0.003 0.000 0.242 229 A C -2.419 175.326 177.584 0.268 0.000 1.069 229 A CA -1.204 50.973 52.037 0.234 0.000 0.763 229 A CB -0.532 18.577 19.000 0.181 0.000 1.001 229 A HN 0.393 nan 8.150 nan 0.000 0.498 230 P HA 0.175 nan 4.420 nan 0.000 0.260 230 P C 0.854 178.320 177.300 0.276 0.000 1.651 230 P CA -0.113 63.127 63.100 0.233 0.000 1.139 230 P CB 0.514 32.309 31.700 0.158 0.000 1.756 231 V N 3.393 123.443 119.914 0.227 0.000 2.392 231 V HA -0.285 3.837 4.120 0.003 0.000 0.249 231 V C 2.548 178.742 176.094 0.166 0.000 1.059 231 V CA 2.598 65.037 62.300 0.232 0.000 1.051 231 V CB -1.379 30.499 31.823 0.092 0.000 0.658 231 V HN 0.431 nan 8.190 nan 0.000 0.455 232 A N -0.813 122.042 122.820 0.058 0.000 2.076 232 A HA -0.286 4.036 4.320 0.003 0.000 0.220 232 A C 2.109 179.676 177.584 -0.027 0.000 1.160 232 A CA 1.750 53.788 52.037 0.003 0.000 0.653 232 A CB -0.451 18.568 19.000 0.032 0.000 0.801 232 A HN 0.676 nan 8.150 nan 0.000 0.455 233 Q N -2.228 117.519 119.800 -0.089 0.000 2.472 233 Q HA 0.057 4.399 4.340 0.003 0.000 0.208 233 Q C 0.296 175.961 176.000 -0.558 0.000 0.958 233 Q CA 0.690 56.292 55.803 -0.334 0.000 0.932 233 Q CB -0.004 28.444 28.738 -0.482 0.000 1.007 233 Q HN 0.825 nan 8.270 nan 0.000 0.508 234 F N -1.991 118.013 119.950 0.090 0.000 2.729 234 F HA 0.092 4.620 4.527 0.001 0.000 0.315 234 F C 1.561 177.486 175.800 0.209 0.000 1.102 234 F CA -0.286 57.825 58.000 0.185 0.000 1.204 234 F CB 0.574 39.731 39.000 0.260 0.000 1.052 234 F HN -0.195 nan 8.300 nan 0.000 0.551 235 V N 1.025 121.049 119.914 0.183 0.000 2.231 235 V HA -0.395 3.727 4.120 0.003 0.000 0.250 235 V C 1.780 177.918 176.094 0.074 0.000 1.058 235 V CA 2.728 65.085 62.300 0.095 0.000 1.022 235 V CB -0.689 31.144 31.823 0.017 0.000 0.640 235 V HN 0.454 nan 8.190 nan 0.000 0.445 236 N N -1.565 117.184 118.700 0.081 0.000 2.244 236 N HA -0.227 4.515 4.740 0.003 0.000 0.183 236 N C 1.638 177.214 175.510 0.110 0.000 1.016 236 N CA 1.388 54.474 53.050 0.060 0.000 0.866 236 N CB -0.248 38.271 38.487 0.053 0.000 0.980 236 N HN 0.696 nan 8.380 nan 0.000 0.430 237 W N 2.219 123.523 121.300 0.007 0.000 2.378 237 W HA 0.001 4.665 4.660 0.006 0.000 0.313 237 W C 1.677 178.164 176.519 -0.053 0.000 1.197 237 W CA 0.929 58.282 57.345 0.013 0.000 1.304 237 W CB -0.501 29.022 29.460 0.105 0.000 1.148 237 W HN -0.088 nan 8.180 nan 0.000 0.494 238 I N 0.957 121.457 120.570 -0.117 0.000 2.099 238 I HA -0.383 3.789 4.170 0.003 0.000 0.239 238 I C 2.283 178.120 176.117 -0.467 0.000 1.066 238 I CA 2.113 63.121 61.300 -0.487 0.000 1.324 238 I CB -0.792 37.086 38.000 -0.203 0.000 1.037 238 I HN -0.070 nan 8.210 nan 0.000 0.401 239 D N 0.637 120.885 120.400 -0.254 0.000 2.172 239 D HA -0.187 4.455 4.640 0.003 0.000 0.196 239 D C 2.258 178.395 176.300 -0.271 0.000 0.999 239 D CA 1.916 55.770 54.000 -0.242 0.000 0.856 239 D CB -0.353 40.364 40.800 -0.137 0.000 0.934 239 D HN 0.410 nan 8.370 nan 0.000 0.453 240 S N -0.567 114.987 115.700 -0.243 0.000 2.584 240 S HA -0.050 4.422 4.470 0.003 0.000 0.240 240 S C 1.886 176.297 174.600 -0.316 0.000 0.975 240 S CA 0.385 58.462 58.200 -0.205 0.000 0.949 240 S CB -0.258 62.881 63.200 -0.102 0.000 0.761 240 S HN 0.296 nan 8.310 nan 0.000 0.536 241 I N 0.496 120.752 120.570 -0.524 0.000 3.565 241 I HA 0.244 4.416 4.170 0.003 0.000 0.287 241 I C 1.964 177.627 176.117 -0.757 0.000 1.193 241 I CA 0.411 61.278 61.300 -0.722 0.000 1.402 241 I CB 0.147 37.430 38.000 -1.195 0.000 1.284 241 I HN 0.323 nan 8.210 nan 0.000 0.454 242 I N -2.077 118.038 120.570 -0.757 0.000 3.968 242 I HA 0.203 4.375 4.170 0.003 0.000 0.328 242 I C 0.747 176.621 176.117 -0.404 0.000 1.290 242 I CA 0.025 60.821 61.300 -0.840 0.000 1.163 242 I CB 0.012 37.501 38.000 -0.853 0.000 1.024 242 I HN 0.127 nan 8.210 nan 0.000 0.413 243 Q N 0.000 119.623 119.800 -0.296 0.000 2.315 243 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 243 Q CA 0.000 55.701 55.803 -0.170 0.000 1.022 243 Q CB 0.000 28.651 28.738 -0.145 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481