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 8gss_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.102 177.300 -0.330 0.000 1.155 1 P CA 0.000 62.682 63.100 -0.696 0.000 0.800 1 P CB 0.000 31.328 31.700 -0.621 0.000 0.726 2 P HA 0.401 nan 4.420 nan 0.000 0.276 2 P C -1.230 175.852 177.300 -0.363 0.000 1.244 2 P CA -0.211 62.689 63.100 -0.333 0.000 0.801 2 P CB 0.263 31.867 31.700 -0.159 0.000 1.006 3 Y N -0.713 119.549 120.300 -0.063 0.000 2.387 3 Y HA 0.582 5.135 4.550 0.006 0.000 0.336 3 Y C 0.489 176.282 175.900 -0.178 0.000 1.067 3 Y CA -0.477 57.484 58.100 -0.232 0.000 1.114 3 Y CB 1.406 39.831 38.460 -0.058 0.000 1.208 3 Y HN 0.141 nan 8.280 nan 0.000 0.458 4 T N 2.595 117.006 114.554 -0.238 0.000 2.928 4 T HA 0.454 4.807 4.350 0.005 0.000 0.296 4 T C -1.202 173.429 174.700 -0.115 0.000 1.000 4 T CA -0.735 61.320 62.100 -0.075 0.000 0.989 4 T CB 1.183 70.000 68.868 -0.084 0.000 1.005 4 T HN 0.547 nan 8.240 nan 0.000 0.442 5 V N 2.661 122.661 119.914 0.143 0.000 2.384 5 V HA 0.816 4.939 4.120 0.005 0.000 0.287 5 V C -0.752 175.430 176.094 0.146 0.000 1.020 5 V CA -0.528 61.886 62.300 0.191 0.000 0.850 5 V CB 1.236 33.200 31.823 0.235 0.000 0.987 5 V HN 0.651 nan 8.190 nan 0.000 0.436 6 V N 7.930 127.901 119.914 0.096 0.000 2.347 6 V HA 0.626 4.749 4.120 0.005 0.000 0.280 6 V C -0.507 175.644 176.094 0.096 0.000 1.021 6 V CA -0.266 62.078 62.300 0.072 0.000 0.847 6 V CB 0.685 32.530 31.823 0.037 0.000 0.990 6 V HN 0.975 nan 8.190 nan 0.000 0.444 7 Y N 4.384 124.593 120.300 -0.151 0.000 2.689 7 Y HA 0.621 5.174 4.550 0.004 0.000 0.333 7 Y C -0.849 174.864 175.900 -0.311 0.000 1.208 7 Y CA -1.964 55.958 58.100 -0.297 0.000 1.055 7 Y CB 1.472 39.875 38.460 -0.095 0.000 1.304 7 Y HN 0.475 nan 8.280 nan 0.000 0.455 8 F N 4.103 123.646 119.950 -0.678 0.000 2.444 8 F HA 0.339 4.870 4.527 0.006 0.000 0.331 8 F C -1.672 173.936 175.800 -0.321 0.000 1.167 8 F CA -1.976 55.705 58.000 -0.532 0.000 1.262 8 F CB 0.075 38.640 39.000 -0.726 0.000 1.196 8 F HN 0.175 nan 8.300 nan 0.000 0.583 9 P HA 0.121 nan 4.420 nan 0.000 0.235 9 P C -0.870 176.449 177.300 0.032 0.000 1.765 9 P CA 0.353 63.480 63.100 0.046 0.000 1.034 9 P CB -0.135 31.590 31.700 0.042 0.000 1.984 10 V N -0.375 119.578 119.914 0.064 0.000 3.202 10 V HA 0.466 4.589 4.120 0.005 0.000 0.306 10 V C 1.145 177.367 176.094 0.213 0.000 1.283 10 V CA -1.116 61.234 62.300 0.083 0.000 1.065 10 V CB 2.281 34.137 31.823 0.054 0.000 1.079 10 V HN -0.004 nan 8.190 nan 0.000 0.448 11 R N 0.806 121.396 120.500 0.149 0.000 2.052 11 R HA 0.347 4.690 4.340 0.005 0.000 0.224 11 R C 1.770 178.233 176.300 0.270 0.000 1.149 11 R CA 1.137 57.328 56.100 0.153 0.000 0.962 11 R CB -0.846 29.449 30.300 -0.009 0.000 0.856 11 R HN 1.406 nan 8.270 nan 0.000 0.433 12 G N 1.629 110.586 108.800 0.262 0.000 2.672 12 G HA2 -0.418 3.545 3.960 0.005 0.000 0.356 12 G HA3 -0.418 3.545 3.960 0.005 0.000 0.356 12 G C 0.609 175.619 174.900 0.183 0.000 1.312 12 G CA 1.054 46.337 45.100 0.307 0.000 0.980 12 G HN 0.395 nan 8.290 nan 0.000 0.540 13 R N -0.765 119.822 120.500 0.146 0.000 2.323 13 R HA 0.213 4.556 4.340 0.005 0.000 0.198 13 R C 1.885 178.035 176.300 -0.249 0.000 0.988 13 R CA 0.667 56.739 56.100 -0.046 0.000 1.041 13 R CB -0.329 29.962 30.300 -0.015 0.000 0.926 13 R HN 0.387 nan 8.270 nan 0.000 0.476 14 C N -1.016 118.083 119.300 -0.334 0.000 3.065 14 C HA 0.293 4.756 4.460 0.005 0.000 0.285 14 C C 2.480 177.411 174.990 -0.098 0.000 1.257 14 C CA -0.136 58.682 59.018 -0.334 0.000 1.691 14 C CB 0.089 27.544 27.740 -0.476 0.000 2.089 14 C HN 0.552 nan 8.230 nan 0.000 0.630 15 A N 1.433 124.270 122.820 0.029 0.000 1.873 15 A HA -0.085 4.238 4.320 0.005 0.000 0.218 15 A C 2.360 180.007 177.584 0.104 0.000 1.193 15 A CA 2.362 54.498 52.037 0.166 0.000 0.629 15 A CB -0.955 18.164 19.000 0.198 0.000 0.826 15 A HN 0.563 nan 8.150 nan 0.000 0.447 16 A N 0.100 122.932 122.820 0.019 0.000 1.877 16 A HA -0.014 4.309 4.320 0.005 0.000 0.216 16 A C 2.156 179.641 177.584 -0.166 0.000 1.186 16 A CA 1.845 53.876 52.037 -0.009 0.000 0.620 16 A CB -0.857 18.149 19.000 0.010 0.000 0.822 16 A HN 1.110 nan 8.150 nan 0.000 0.443 17 L N -1.943 119.123 121.223 -0.262 0.000 2.141 17 L HA 0.020 4.363 4.340 0.005 0.000 0.209 17 L C 2.172 178.675 176.870 -0.611 0.000 1.094 17 L CA 1.949 56.517 54.840 -0.452 0.000 0.763 17 L CB -0.663 41.092 42.059 -0.506 0.000 0.908 17 L HN 0.173 nan 8.230 nan 0.000 0.437 18 R N -0.244 119.958 120.500 -0.497 0.000 2.075 18 R HA 0.040 4.383 4.340 0.005 0.000 0.232 18 R C 2.312 178.101 176.300 -0.851 0.000 1.126 18 R CA 1.902 57.584 56.100 -0.696 0.000 0.963 18 R CB -0.462 29.784 30.300 -0.091 0.000 0.858 18 R HN 0.404 nan 8.270 nan 0.000 0.435 19 M N 0.484 119.805 119.600 -0.465 0.000 2.117 19 M HA -0.186 4.297 4.480 0.005 0.000 0.262 19 M C 2.381 178.299 176.300 -0.635 0.000 1.065 19 M CA 1.508 56.583 55.300 -0.375 0.000 1.114 19 M CB -0.349 32.260 32.600 0.014 0.000 1.361 19 M HN 0.237 nan 8.290 nan 0.000 0.408 20 L N 0.677 121.327 121.223 -0.955 0.000 1.994 20 L HA -0.241 4.102 4.340 0.005 0.000 0.208 20 L C 2.287 178.665 176.870 -0.820 0.000 1.071 20 L CA 1.472 55.456 54.840 -1.427 0.000 0.745 20 L CB -0.244 41.141 42.059 -1.125 0.000 0.892 20 L HN 0.260 nan 8.230 nan 0.000 0.431 21 L N -0.275 120.484 121.223 -0.774 0.000 2.012 21 L HA -0.242 4.101 4.340 0.005 0.000 0.210 21 L C 2.851 179.532 176.870 -0.315 0.000 1.073 21 L CA 1.360 55.826 54.840 -0.623 0.000 0.748 21 L CB -0.875 40.523 42.059 -1.102 0.000 0.891 21 L HN 0.400 nan 8.230 nan 0.000 0.431 22 A N -0.159 122.430 122.820 -0.385 0.000 1.858 22 A HA -0.301 4.022 4.320 0.005 0.000 0.216 22 A C 1.990 179.540 177.584 -0.057 0.000 1.190 22 A CA 2.196 54.178 52.037 -0.093 0.000 0.617 22 A CB -0.762 18.008 19.000 -0.384 0.000 0.827 22 A HN 0.435 nan 8.150 nan 0.000 0.443 23 D N -1.027 119.297 120.400 -0.127 0.000 2.218 23 D HA -0.111 4.532 4.640 0.005 0.000 0.204 23 D C 1.666 177.969 176.300 0.005 0.000 0.976 23 D CA 0.965 54.964 54.000 -0.002 0.000 0.853 23 D CB -0.004 40.869 40.800 0.122 0.000 0.939 23 D HN 0.318 nan 8.370 nan 0.000 0.481 24 Q N -0.585 119.177 119.800 -0.064 0.000 2.365 24 Q HA 0.211 4.554 4.340 0.005 0.000 0.203 24 Q C 1.145 177.156 176.000 0.018 0.000 0.929 24 Q CA 0.584 56.372 55.803 -0.025 0.000 0.948 24 Q CB 0.466 29.160 28.738 -0.075 0.000 1.043 24 Q HN 0.366 nan 8.270 nan 0.000 0.505 25 G N 1.579 110.403 108.800 0.039 0.000 2.249 25 G HA2 -0.236 3.727 3.960 0.005 0.000 0.273 25 G HA3 -0.236 3.727 3.960 0.005 0.000 0.273 25 G C -0.004 174.960 174.900 0.107 0.000 1.036 25 G CA 0.139 45.282 45.100 0.072 0.000 0.824 25 G HN 0.198 nan 8.290 nan 0.000 0.504 26 Q N -0.075 119.815 119.800 0.150 0.000 2.222 26 Q HA 0.635 4.978 4.340 0.005 0.000 0.252 26 Q C 0.093 176.325 176.000 0.386 0.000 0.926 26 Q CA -0.237 55.714 55.803 0.245 0.000 0.899 26 Q CB 1.778 30.671 28.738 0.259 0.000 1.250 26 Q HN 0.254 nan 8.270 nan 0.000 0.441 27 S N 1.642 117.544 115.700 0.337 0.000 2.525 27 S HA 0.743 5.216 4.470 0.005 0.000 0.290 27 S C -0.824 174.051 174.600 0.458 0.000 1.152 27 S CA -0.751 57.611 58.200 0.269 0.000 1.072 27 S CB 0.694 63.946 63.200 0.087 0.000 1.027 27 S HN 0.581 nan 8.310 nan 0.000 0.500 28 W N 1.157 122.513 121.300 0.094 0.000 3.074 28 W HA 0.696 5.359 4.660 0.005 0.000 0.332 28 W C -1.870 174.687 176.519 0.063 0.000 1.253 28 W CA -1.018 56.393 57.345 0.111 0.000 1.180 28 W CB 0.631 30.190 29.460 0.165 0.000 1.445 28 W HN 0.328 nan 8.180 nan 0.000 0.573 29 K N 1.643 122.145 120.400 0.170 0.000 2.156 29 K HA 0.364 4.687 4.320 0.005 0.000 0.254 29 K C -0.641 176.060 176.600 0.168 0.000 0.950 29 K CA -0.941 55.369 56.287 0.039 0.000 0.849 29 K CB 1.838 34.355 32.500 0.029 0.000 1.100 29 K HN 0.338 nan 8.250 nan 0.000 0.434 30 E N 2.121 122.378 120.200 0.094 0.000 2.151 30 E HA 0.115 4.468 4.350 0.005 0.000 0.275 30 E C -1.085 175.577 176.600 0.104 0.000 0.936 30 E CA -0.573 55.928 56.400 0.167 0.000 0.777 30 E CB 1.955 31.755 29.700 0.166 0.000 1.108 30 E HN 0.411 nan 8.360 nan 0.000 0.401 31 E N 2.535 122.799 120.200 0.107 0.000 2.101 31 E HA 0.226 4.579 4.350 0.005 0.000 0.260 31 E C -1.200 175.442 176.600 0.070 0.000 0.897 31 E CA -0.624 55.818 56.400 0.070 0.000 0.744 31 E CB 0.818 30.550 29.700 0.053 0.000 1.140 31 E HN 0.103 nan 8.360 nan 0.000 0.419 32 V N 4.898 124.849 119.914 0.063 0.000 2.530 32 V HA 0.244 4.367 4.120 0.005 0.000 0.282 32 V C -0.131 175.988 176.094 0.041 0.000 1.048 32 V CA -0.617 61.717 62.300 0.055 0.000 0.997 32 V CB 1.425 33.284 31.823 0.060 0.000 0.987 32 V HN 0.499 nan 8.190 nan 0.000 0.477 33 V N 4.900 124.819 119.914 0.008 0.000 2.334 33 V HA 0.351 4.474 4.120 0.005 0.000 0.281 33 V C 0.548 176.734 176.094 0.153 0.000 1.016 33 V CA -0.522 61.806 62.300 0.048 0.000 0.832 33 V CB 1.741 33.499 31.823 -0.108 0.000 0.999 33 V HN 1.054 nan 8.190 nan 0.000 0.439 34 T N 1.944 116.598 114.554 0.166 0.000 2.828 34 T HA 0.312 4.665 4.350 0.005 0.000 0.290 34 T C 1.305 176.146 174.700 0.235 0.000 1.019 34 T CA -0.435 61.763 62.100 0.162 0.000 1.031 34 T CB 1.506 70.440 68.868 0.110 0.000 1.001 34 T HN 0.164 nan 8.240 nan 0.000 0.531 35 V N 0.945 120.952 119.914 0.155 0.000 2.407 35 V HA -0.127 3.996 4.120 0.005 0.000 0.248 35 V C 2.817 179.021 176.094 0.184 0.000 1.055 35 V CA 2.231 64.616 62.300 0.142 0.000 1.049 35 V CB -1.067 30.778 31.823 0.037 0.000 0.662 35 V HN 1.047 nan 8.190 nan 0.000 0.455 36 E N 0.025 120.303 120.200 0.131 0.000 2.051 36 E HA -0.214 4.139 4.350 0.005 0.000 0.192 36 E C 2.286 178.963 176.600 0.129 0.000 0.991 36 E CA 1.882 58.345 56.400 0.105 0.000 0.799 36 E CB -0.137 29.605 29.700 0.071 0.000 0.748 36 E HN 0.613 nan 8.360 nan 0.000 0.449 37 T N 0.622 115.272 114.554 0.160 0.000 2.720 37 T HA -0.199 4.154 4.350 0.005 0.000 0.268 37 T C 1.233 176.070 174.700 0.229 0.000 1.037 37 T CA 1.201 63.400 62.100 0.165 0.000 1.144 37 T CB -0.468 68.504 68.868 0.173 0.000 0.864 37 T HN 0.435 nan 8.240 nan 0.000 0.444 38 W N 1.829 123.205 121.300 0.127 0.000 2.358 38 W HA -0.159 4.505 4.660 0.006 0.000 0.303 38 W C 2.050 178.626 176.519 0.095 0.000 1.208 38 W CA 1.163 58.612 57.345 0.173 0.000 1.274 38 W CB -0.194 29.468 29.460 0.336 0.000 1.138 38 W HN 0.377 nan 8.180 nan 0.000 0.515 39 Q N -0.137 119.751 119.800 0.146 0.000 2.291 39 Q HA -0.231 4.112 4.340 0.005 0.000 0.206 39 Q C 2.086 178.053 176.000 -0.054 0.000 0.976 39 Q CA 1.237 57.047 55.803 0.011 0.000 0.875 39 Q CB -0.431 28.342 28.738 0.059 0.000 0.927 39 Q HN 0.270 nan 8.270 nan 0.000 0.450 40 E N -0.028 120.154 120.200 -0.031 0.000 2.204 40 E HA -0.184 4.169 4.350 0.005 0.000 0.195 40 E C 1.316 177.853 176.600 -0.105 0.000 0.990 40 E CA 1.300 57.674 56.400 -0.045 0.000 0.821 40 E CB 0.017 29.710 29.700 -0.011 0.000 0.750 40 E HN 0.475 nan 8.360 nan 0.000 0.477 41 G N -0.283 108.396 108.800 -0.200 0.000 2.268 41 G HA2 -0.346 3.617 3.960 0.005 0.000 0.240 41 G HA3 -0.346 3.617 3.960 0.005 0.000 0.240 41 G C 1.413 176.166 174.900 -0.246 0.000 1.010 41 G CA 0.848 45.783 45.100 -0.275 0.000 0.618 41 G HN 0.364 nan 8.290 nan 0.000 0.516 42 S N 0.232 115.841 115.700 -0.152 0.000 2.356 42 S HA 0.063 4.536 4.470 0.005 0.000 0.223 42 S C 2.182 176.720 174.600 -0.103 0.000 1.032 42 S CA 1.287 59.424 58.200 -0.105 0.000 1.005 42 S CB -0.250 62.918 63.200 -0.054 0.000 0.867 42 S HN 0.476 nan 8.310 nan 0.000 0.449 43 L N 1.701 122.869 121.223 -0.092 0.000 2.017 43 L HA -0.154 4.189 4.340 0.005 0.000 0.208 43 L C 2.540 179.355 176.870 -0.091 0.000 1.073 43 L CA 1.714 56.548 54.840 -0.010 0.000 0.745 43 L CB -0.468 41.668 42.059 0.129 0.000 0.894 43 L HN 0.327 nan 8.230 nan 0.000 0.432 44 K N -0.033 120.089 120.400 -0.463 0.000 2.020 44 K HA -0.250 4.073 4.320 0.005 0.000 0.212 44 K C 1.942 178.406 176.600 -0.227 0.000 1.050 44 K CA 1.840 57.749 56.287 -0.630 0.000 0.929 44 K CB -0.210 31.576 32.500 -1.190 0.000 0.714 44 K HN 0.413 nan 8.250 nan 0.000 0.443 45 A N 0.739 123.434 122.820 -0.209 0.000 1.978 45 A HA -0.160 4.163 4.320 0.005 0.000 0.220 45 A C 2.071 179.601 177.584 -0.089 0.000 1.170 45 A CA 2.204 54.166 52.037 -0.126 0.000 0.636 45 A CB -0.659 18.275 19.000 -0.111 0.000 0.810 45 A HN 0.612 nan 8.150 nan 0.000 0.448 46 S N -1.756 113.906 115.700 -0.064 0.000 2.496 46 S HA 0.015 4.488 4.470 0.005 0.000 0.224 46 S C 0.685 175.261 174.600 -0.040 0.000 0.996 46 S CA 0.268 58.450 58.200 -0.030 0.000 0.927 46 S CB -1.069 62.140 63.200 0.014 0.000 0.774 46 S HN 0.439 nan 8.310 nan 0.000 0.524 47 C N 2.633 121.896 119.300 -0.061 0.000 2.585 47 C HA 0.349 4.812 4.460 0.005 0.000 0.406 47 C C 1.892 176.552 174.990 -0.550 0.000 1.312 47 C CA -0.695 58.159 59.018 -0.274 0.000 1.924 47 C CB -0.050 27.698 27.740 0.014 0.000 2.578 47 C HN 0.634 nan 8.230 nan 0.000 0.580 48 L N 3.557 124.118 121.223 -1.104 0.000 2.021 48 L HA -0.182 4.161 4.340 0.005 0.000 0.215 48 L C 1.228 177.679 176.870 -0.699 0.000 1.074 48 L CA 2.318 56.640 54.840 -0.863 0.000 0.760 48 L CB -0.507 40.935 42.059 -1.030 0.000 0.889 48 L HN 0.797 nan 8.230 nan 0.000 0.433 49 Y N -0.486 119.636 120.300 -0.297 0.000 2.681 49 Y HA 0.486 5.039 4.550 0.006 0.000 0.267 49 Y C 1.576 177.463 175.900 -0.022 0.000 1.166 49 Y CA -0.381 57.659 58.100 -0.101 0.000 1.209 49 Y CB -0.213 38.224 38.460 -0.038 0.000 1.161 49 Y HN 0.205 nan 8.280 nan 0.000 0.534 50 G N 0.722 109.552 108.800 0.050 0.000 2.258 50 G HA2 -0.275 3.688 3.960 0.005 0.000 0.274 50 G HA3 -0.275 3.688 3.960 0.005 0.000 0.274 50 G C -0.013 175.116 174.900 0.382 0.000 1.021 50 G CA 0.400 45.585 45.100 0.142 0.000 0.798 50 G HN 0.439 nan 8.290 nan 0.000 0.507 51 Q N -1.588 118.439 119.800 0.378 0.000 2.456 51 Q HA 0.731 5.074 4.340 0.005 0.000 0.284 51 Q C -0.219 176.007 176.000 0.377 0.000 1.061 51 Q CA -0.995 55.071 55.803 0.438 0.000 0.799 51 Q CB 1.952 30.877 28.738 0.311 0.000 1.445 51 Q HN 0.223 nan 8.270 nan 0.000 0.411 52 L N 1.676 123.030 121.223 0.218 0.000 2.332 52 L HA 0.629 4.972 4.340 0.005 0.000 0.269 52 L C -2.086 174.954 176.870 0.283 0.000 1.016 52 L CA -2.075 52.865 54.840 0.168 0.000 0.809 52 L CB 1.165 43.064 42.059 -0.267 0.000 1.280 52 L HN 0.428 nan 8.230 nan 0.000 0.447 53 P HA 0.113 nan 4.420 nan 0.000 0.272 53 P C -1.486 175.879 177.300 0.108 0.000 1.230 53 P CA -0.382 62.761 63.100 0.071 0.000 0.788 53 P CB 1.239 32.805 31.700 -0.224 0.000 0.949 54 K N 1.707 122.133 120.400 0.044 0.000 2.270 54 K HA 0.516 4.839 4.320 0.005 0.000 0.255 54 K C -1.837 174.735 176.600 -0.048 0.000 0.936 54 K CA -0.704 55.491 56.287 -0.154 0.000 0.809 54 K CB 1.058 33.520 32.500 -0.063 0.000 1.131 54 K HN 0.347 nan 8.250 nan 0.000 0.427 55 F N 2.502 122.267 119.950 -0.307 0.000 2.556 55 F HA 0.363 4.894 4.527 0.005 0.000 0.314 55 F C -1.242 174.462 175.800 -0.159 0.000 1.106 55 F CA -0.385 57.502 58.000 -0.189 0.000 0.911 55 F CB 2.200 41.084 39.000 -0.194 0.000 1.190 55 F HN 0.507 nan 8.300 nan 0.000 0.448 56 Q N 3.834 123.241 119.800 -0.655 0.000 2.340 56 Q HA 0.318 4.660 4.340 0.005 0.000 0.268 56 Q C -1.807 173.886 176.000 -0.512 0.000 1.031 56 Q CA -0.887 54.659 55.803 -0.428 0.000 0.804 56 Q CB 2.302 30.887 28.738 -0.255 0.000 1.286 56 Q HN 0.477 nan 8.270 nan 0.000 0.448 57 D N 2.057 122.338 120.400 -0.198 0.000 2.389 57 D HA 0.366 5.009 4.640 0.005 0.000 0.256 57 D C 0.597 176.875 176.300 -0.037 0.000 1.239 57 D CA 0.573 54.573 54.000 0.001 0.000 0.925 57 D CB 0.668 41.659 40.800 0.318 0.000 1.145 57 D HN 0.711 nan 8.370 nan 0.000 0.542 58 G N 4.504 113.249 108.800 -0.092 0.000 2.591 58 G HA2 -0.354 3.609 3.960 0.005 0.000 0.298 58 G HA3 -0.354 3.609 3.960 0.005 0.000 0.298 58 G C 0.756 175.622 174.900 -0.057 0.000 1.195 58 G CA 0.488 45.546 45.100 -0.070 0.000 0.989 58 G HN 0.517 nan 8.290 nan 0.000 0.551 59 D N 0.457 120.835 120.400 -0.037 0.000 2.355 59 D HA 0.168 4.811 4.640 0.005 0.000 0.218 59 D C 1.158 177.437 176.300 -0.035 0.000 1.004 59 D CA 0.307 54.288 54.000 -0.032 0.000 0.880 59 D CB 0.093 40.881 40.800 -0.020 0.000 0.911 59 D HN 0.267 nan 8.370 nan 0.000 0.528 60 L N 0.968 122.168 121.223 -0.039 0.000 2.349 60 L HA 0.254 4.597 4.340 0.005 0.000 0.275 60 L C -0.308 176.515 176.870 -0.080 0.000 1.115 60 L CA 0.334 55.143 54.840 -0.052 0.000 0.820 60 L CB 1.456 43.479 42.059 -0.059 0.000 1.135 60 L HN -0.295 nan 8.230 nan 0.000 0.445 61 T N 6.412 120.916 114.554 -0.084 0.000 2.812 61 T HA 0.622 4.975 4.350 0.005 0.000 0.282 61 T C -0.533 174.070 174.700 -0.162 0.000 0.990 61 T CA -0.359 61.657 62.100 -0.139 0.000 0.960 61 T CB 0.837 69.630 68.868 -0.124 0.000 0.948 61 T HN 0.436 nan 8.240 nan 0.000 0.438 62 L N 2.957 124.057 121.223 -0.206 0.000 2.354 62 L HA 0.685 5.028 4.340 0.005 0.000 0.269 62 L C -1.170 175.504 176.870 -0.327 0.000 1.005 62 L CA -1.127 53.618 54.840 -0.159 0.000 0.819 62 L CB 1.744 43.755 42.059 -0.081 0.000 1.311 62 L HN 0.601 nan 8.230 nan 0.000 0.423 63 Y N -0.063 120.279 120.300 0.070 0.000 2.659 63 Y HA 0.516 5.069 4.550 0.004 0.000 0.333 63 Y C -0.595 175.369 175.900 0.105 0.000 1.064 63 Y CA -0.732 57.433 58.100 0.109 0.000 1.141 63 Y CB 1.396 39.950 38.460 0.157 0.000 1.316 63 Y HN 0.431 nan 8.280 nan 0.000 0.509 64 Q N 0.047 120.013 119.800 0.277 0.000 2.698 64 Q HA -0.139 4.204 4.340 0.005 0.000 0.196 64 Q C 0.916 176.917 176.000 0.001 0.000 1.408 64 Q CA 0.587 56.469 55.803 0.131 0.000 0.519 64 Q CB -0.965 27.848 28.738 0.126 0.000 0.672 64 Q HN 1.002 nan 8.270 nan 0.000 0.319 65 S N 1.251 116.928 115.700 -0.038 0.000 2.387 65 S HA -0.215 4.258 4.470 0.005 0.000 0.230 65 S C 1.154 175.663 174.600 -0.152 0.000 1.035 65 S CA 1.600 59.724 58.200 -0.126 0.000 1.014 65 S CB 0.017 63.149 63.200 -0.113 0.000 0.836 65 S HN 0.642 nan 8.310 nan 0.000 0.466 66 N N 1.092 119.734 118.700 -0.097 0.000 2.331 66 N HA -0.005 4.738 4.740 0.005 0.000 0.180 66 N C 1.601 176.998 175.510 -0.188 0.000 1.019 66 N CA 1.488 54.467 53.050 -0.119 0.000 0.881 66 N CB -0.690 37.773 38.487 -0.041 0.000 0.972 66 N HN 0.512 nan 8.380 nan 0.000 0.435 67 T N 1.749 116.226 114.554 -0.128 0.000 2.812 67 T HA 0.079 4.432 4.350 0.005 0.000 0.264 67 T C 2.135 176.719 174.700 -0.194 0.000 1.042 67 T CA 0.492 62.523 62.100 -0.116 0.000 1.140 67 T CB 0.026 68.878 68.868 -0.027 0.000 0.870 67 T HN 0.152 nan 8.240 nan 0.000 0.445 68 I N 0.721 121.129 120.570 -0.271 0.000 2.226 68 I HA -0.125 4.048 4.170 0.005 0.000 0.245 68 I C 2.248 178.070 176.117 -0.492 0.000 1.100 68 I CA 1.138 62.160 61.300 -0.464 0.000 1.374 68 I CB -0.412 37.189 38.000 -0.665 0.000 1.057 68 I HN 0.183 nan 8.210 nan 0.000 0.413 69 L N 0.209 121.157 121.223 -0.459 0.000 2.017 69 L HA -0.210 4.133 4.340 0.005 0.000 0.208 69 L C 2.820 179.206 176.870 -0.806 0.000 1.073 69 L CA 1.529 56.062 54.840 -0.510 0.000 0.745 69 L CB -0.534 41.319 42.059 -0.344 0.000 0.894 69 L HN 0.160 nan 8.230 nan 0.000 0.432 70 R N -1.334 118.618 120.500 -0.913 0.000 2.096 70 R HA -0.202 4.141 4.340 0.005 0.000 0.235 70 R C 2.301 178.397 176.300 -0.340 0.000 1.127 70 R CA 1.411 56.946 56.100 -0.941 0.000 0.968 70 R CB -0.477 29.518 30.300 -0.507 0.000 0.861 70 R HN 0.391 nan 8.270 nan 0.000 0.440 71 H N 0.685 119.567 119.070 -0.312 0.000 2.293 71 H HA -0.093 4.466 4.556 0.005 0.000 0.300 71 H C 1.709 176.941 175.328 -0.159 0.000 1.082 71 H CA 1.476 57.423 56.048 -0.168 0.000 1.308 71 H CB -0.071 29.596 29.762 -0.158 0.000 1.375 71 H HN -0.029 nan 8.280 nan 0.000 0.495 72 L N 0.260 121.249 121.223 -0.390 0.000 2.046 72 L HA -0.014 4.329 4.340 0.005 0.000 0.208 72 L C 2.788 179.511 176.870 -0.245 0.000 1.077 72 L CA 1.867 56.468 54.840 -0.398 0.000 0.747 72 L CB -1.469 40.315 42.059 -0.459 0.000 0.896 72 L HN 0.573 nan 8.230 nan 0.000 0.432 73 G N -0.028 108.644 108.800 -0.213 0.000 2.446 73 G HA2 -0.301 3.662 3.960 0.005 0.000 0.217 73 G HA3 -0.301 3.662 3.960 0.005 0.000 0.217 73 G C 1.711 176.698 174.900 0.145 0.000 1.168 73 G CA 0.957 46.061 45.100 0.007 0.000 0.771 73 G HN 0.512 nan 8.290 nan 0.000 0.551 74 R N 0.234 120.838 120.500 0.172 0.000 2.093 74 R HA 0.009 4.352 4.340 0.005 0.000 0.224 74 R C 2.449 178.757 176.300 0.014 0.000 1.101 74 R CA 1.997 58.198 56.100 0.168 0.000 0.979 74 R CB -1.153 29.226 30.300 0.132 0.000 0.877 74 R HN 0.348 nan 8.270 nan 0.000 0.441 75 T N -1.058 113.436 114.554 -0.100 0.000 2.951 75 T HA 0.025 4.378 4.350 0.005 0.000 0.268 75 T C 1.530 176.201 174.700 -0.047 0.000 1.073 75 T CA 0.487 62.524 62.100 -0.106 0.000 1.134 75 T CB 0.056 68.788 68.868 -0.227 0.000 0.884 75 T HN 0.106 nan 8.240 nan 0.000 0.479 76 L N 1.081 122.277 121.223 -0.046 0.000 2.607 76 L HA 0.507 4.850 4.340 0.005 0.000 0.228 76 L C 1.736 178.610 176.870 0.007 0.000 1.123 76 L CA 0.407 55.237 54.840 -0.017 0.000 0.890 76 L CB -0.540 41.495 42.059 -0.041 0.000 1.103 76 L HN 0.630 nan 8.230 nan 0.000 0.468 77 G N 0.538 109.356 108.800 0.030 0.000 2.212 77 G HA2 -0.256 3.707 3.960 0.005 0.000 0.255 77 G HA3 -0.256 3.707 3.960 0.005 0.000 0.255 77 G C 0.311 175.243 174.900 0.054 0.000 1.062 77 G CA 0.324 45.451 45.100 0.044 0.000 0.815 77 G HN 0.319 nan 8.290 nan 0.000 0.497 78 L N -0.856 120.425 121.223 0.096 0.000 3.100 78 L HA 0.448 4.791 4.340 0.005 0.000 0.259 78 L C 0.138 177.119 176.870 0.185 0.000 1.316 78 L CA -0.680 54.212 54.840 0.087 0.000 0.992 78 L CB 0.340 42.458 42.059 0.098 0.000 1.390 78 L HN 0.164 nan 8.230 nan 0.000 0.550 79 Y N 1.157 121.502 120.300 0.076 0.000 2.685 79 Y HA 0.527 5.081 4.550 0.006 0.000 0.284 79 Y C 0.727 176.649 175.900 0.037 0.000 0.944 79 Y CA -0.602 57.571 58.100 0.122 0.000 1.107 79 Y CB 0.740 39.307 38.460 0.179 0.000 1.188 79 Y HN 0.360 nan 8.280 nan 0.000 0.635 80 G N 1.633 110.535 108.800 0.171 0.000 2.781 80 G HA2 -0.280 3.683 3.960 0.005 0.000 0.683 80 G HA3 -0.280 3.683 3.960 0.005 0.000 0.683 80 G C 0.622 175.557 174.900 0.058 0.000 1.390 80 G CA -0.106 45.050 45.100 0.094 0.000 0.850 80 G HN 0.519 nan 8.290 nan 0.000 0.557 81 K N -0.437 119.982 120.400 0.031 0.000 2.356 81 K HA 0.312 4.635 4.320 0.005 0.000 0.195 81 K C 0.509 177.116 176.600 0.012 0.000 1.037 81 K CA 1.420 57.718 56.287 0.019 0.000 1.014 81 K CB 0.259 32.767 32.500 0.014 0.000 0.815 81 K HN 0.846 nan 8.250 nan 0.000 0.507 82 D N -1.067 119.341 120.400 0.012 0.000 2.759 82 D HA 0.020 4.663 4.640 0.005 0.000 0.321 82 D C 0.342 176.638 176.300 -0.006 0.000 1.267 82 D CA -0.824 53.176 54.000 -0.000 0.000 0.933 82 D CB 0.614 41.415 40.800 0.002 0.000 1.431 82 D HN -0.123 nan 8.370 nan 0.000 0.504 83 Q N -0.748 119.042 119.800 -0.016 0.000 2.135 83 Q HA -0.247 4.096 4.340 0.005 0.000 0.204 83 Q C 1.777 177.776 176.000 -0.001 0.000 0.981 83 Q CA 1.789 57.579 55.803 -0.023 0.000 0.856 83 Q CB -0.047 28.677 28.738 -0.023 0.000 0.902 83 Q HN 0.615 nan 8.270 nan 0.000 0.425 84 Q N 0.926 120.730 119.800 0.006 0.000 2.050 84 Q HA -0.198 4.145 4.340 0.005 0.000 0.202 84 Q C 1.734 177.749 176.000 0.025 0.000 0.980 84 Q CA 1.259 57.069 55.803 0.013 0.000 0.840 84 Q CB 0.131 28.875 28.738 0.009 0.000 0.898 84 Q HN 0.363 nan 8.270 nan 0.000 0.424 85 E N -0.249 119.967 120.200 0.028 0.000 2.110 85 E HA -0.185 4.168 4.350 0.005 0.000 0.193 85 E C 1.895 178.541 176.600 0.076 0.000 0.988 85 E CA 0.761 57.185 56.400 0.039 0.000 0.804 85 E CB -0.087 29.634 29.700 0.034 0.000 0.745 85 E HN 0.495 nan 8.360 nan 0.000 0.458 86 A N 1.428 124.306 122.820 0.096 0.000 1.940 86 A HA -0.157 4.166 4.320 0.005 0.000 0.219 86 A C 2.367 180.079 177.584 0.214 0.000 1.176 86 A CA 1.744 53.901 52.037 0.200 0.000 0.631 86 A CB -0.534 18.459 19.000 -0.012 0.000 0.814 86 A HN 0.306 nan 8.150 nan 0.000 0.446 87 A N -0.273 122.610 122.820 0.106 0.000 1.898 87 A HA -0.007 4.316 4.320 0.005 0.000 0.216 87 A C 2.146 179.775 177.584 0.075 0.000 1.181 87 A CA 1.440 53.531 52.037 0.091 0.000 0.620 87 A CB -0.565 18.464 19.000 0.049 0.000 0.819 87 A HN 0.478 nan 8.150 nan 0.000 0.442 88 L N -0.584 120.669 121.223 0.050 0.000 2.093 88 L HA -0.135 4.208 4.340 0.005 0.000 0.208 88 L C 2.469 179.338 176.870 -0.002 0.000 1.085 88 L CA 0.846 55.697 54.840 0.019 0.000 0.755 88 L CB -0.595 41.468 42.059 0.007 0.000 0.904 88 L HN 0.227 nan 8.230 nan 0.000 0.435 89 V N -0.214 119.699 119.914 -0.003 0.000 2.343 89 V HA -0.283 3.840 4.120 0.005 0.000 0.247 89 V C 2.139 178.160 176.094 -0.121 0.000 1.051 89 V CA 1.835 64.052 62.300 -0.140 0.000 1.036 89 V CB -0.481 31.219 31.823 -0.205 0.000 0.654 89 V HN 0.429 nan 8.190 nan 0.000 0.451 90 D N -0.605 119.841 120.400 0.076 0.000 2.117 90 D HA -0.199 4.444 4.640 0.005 0.000 0.197 90 D C 2.064 178.411 176.300 0.078 0.000 0.987 90 D CA 1.534 55.621 54.000 0.144 0.000 0.829 90 D CB -0.241 40.687 40.800 0.212 0.000 0.961 90 D HN 0.387 nan 8.370 nan 0.000 0.460 91 M N 0.410 120.040 119.600 0.050 0.000 2.108 91 M HA -0.176 4.307 4.480 0.005 0.000 0.261 91 M C 1.919 178.237 176.300 0.030 0.000 1.066 91 M CA 1.206 56.524 55.300 0.030 0.000 1.107 91 M CB 0.127 32.733 32.600 0.010 0.000 1.356 91 M HN -0.148 nan 8.290 nan 0.000 0.406 92 V N 0.681 120.605 119.914 0.018 0.000 2.307 92 V HA -0.266 3.857 4.120 0.005 0.000 0.245 92 V C 1.999 178.147 176.094 0.090 0.000 1.045 92 V CA 2.234 64.572 62.300 0.064 0.000 1.024 92 V CB -1.099 30.723 31.823 -0.002 0.000 0.651 92 V HN 0.565 nan 8.190 nan 0.000 0.449 93 N N 0.313 119.022 118.700 0.013 0.000 2.166 93 N HA -0.182 4.561 4.740 0.005 0.000 0.186 93 N C 1.449 177.022 175.510 0.105 0.000 1.019 93 N CA 1.535 54.620 53.050 0.057 0.000 0.856 93 N CB -0.181 38.387 38.487 0.135 0.000 0.993 93 N HN 0.434 nan 8.380 nan 0.000 0.426 94 D N -0.998 119.463 120.400 0.101 0.000 2.144 94 D HA -0.038 4.604 4.640 0.005 0.000 0.200 94 D C 1.858 178.221 176.300 0.106 0.000 0.978 94 D CA 1.215 55.270 54.000 0.092 0.000 0.833 94 D CB -0.795 40.048 40.800 0.072 0.000 0.961 94 D HN 0.422 nan 8.370 nan 0.000 0.470 95 G N 0.560 109.439 108.800 0.131 0.000 2.418 95 G HA2 -0.194 3.769 3.960 0.005 0.000 0.217 95 G HA3 -0.194 3.769 3.960 0.005 0.000 0.217 95 G C 1.847 176.950 174.900 0.339 0.000 1.158 95 G CA 0.675 45.887 45.100 0.185 0.000 0.771 95 G HN 0.229 nan 8.290 nan 0.000 0.545 96 V N 0.937 121.019 119.914 0.280 0.000 2.295 96 V HA -0.164 3.959 4.120 0.005 0.000 0.246 96 V C 2.684 178.837 176.094 0.099 0.000 1.049 96 V CA 2.334 64.689 62.300 0.091 0.000 1.024 96 V CB -0.312 31.482 31.823 -0.050 0.000 0.648 96 V HN 0.499 nan 8.190 nan 0.000 0.447 97 E N 0.705 120.966 120.200 0.102 0.000 2.085 97 E HA -0.244 4.109 4.350 0.005 0.000 0.194 97 E C 1.758 178.427 176.600 0.115 0.000 0.994 97 E CA 1.852 58.310 56.400 0.096 0.000 0.801 97 E CB -0.409 29.340 29.700 0.081 0.000 0.743 97 E HN 0.594 nan 8.360 nan 0.000 0.453 98 D N -0.277 120.195 120.400 0.119 0.000 2.104 98 D HA -0.158 4.485 4.640 0.005 0.000 0.194 98 D C 1.856 178.248 176.300 0.153 0.000 0.994 98 D CA 1.085 55.155 54.000 0.117 0.000 0.830 98 D CB -0.390 40.465 40.800 0.093 0.000 0.959 98 D HN 0.228 nan 8.370 nan 0.000 0.452 99 L N 0.828 122.158 121.223 0.178 0.000 2.093 99 L HA -0.031 4.312 4.340 0.005 0.000 0.208 99 L C 2.193 179.243 176.870 0.299 0.000 1.085 99 L CA 1.431 56.404 54.840 0.220 0.000 0.755 99 L CB -0.408 41.764 42.059 0.187 0.000 0.904 99 L HN -0.123 nan 8.230 nan 0.000 0.435 100 R N -1.458 119.180 120.500 0.229 0.000 2.096 100 R HA -0.182 4.161 4.340 0.005 0.000 0.235 100 R C 2.313 178.790 176.300 0.295 0.000 1.127 100 R CA 1.849 58.097 56.100 0.247 0.000 0.968 100 R CB -0.570 29.817 30.300 0.145 0.000 0.861 100 R HN 0.498 nan 8.270 nan 0.000 0.440 101 C N 0.664 120.098 119.300 0.224 0.000 2.429 101 C HA -0.024 4.439 4.460 0.005 0.000 0.277 101 C C 2.370 177.495 174.990 0.225 0.000 1.262 101 C CA 0.804 59.939 59.018 0.195 0.000 1.733 101 C CB -0.560 27.262 27.740 0.138 0.000 2.010 101 C HN 0.512 nan 8.230 nan 0.000 0.483 102 K N -0.464 120.102 120.400 0.277 0.000 2.097 102 K HA -0.167 4.156 4.320 0.005 0.000 0.205 102 K C 1.929 178.749 176.600 0.365 0.000 1.050 102 K CA 1.545 58.034 56.287 0.337 0.000 0.938 102 K CB -0.381 32.358 32.500 0.398 0.000 0.718 102 K HN 0.661 nan 8.250 nan 0.000 0.442 103 Y N 1.722 122.186 120.300 0.274 0.000 2.145 103 Y HA -0.197 4.356 4.550 0.004 0.000 0.286 103 Y C 1.875 177.771 175.900 -0.007 0.000 1.145 103 Y CA 1.376 59.505 58.100 0.049 0.000 1.148 103 Y CB -0.160 38.379 38.460 0.132 0.000 0.981 103 Y HN -0.084 nan 8.280 nan 0.000 0.507 104 I N -0.697 120.006 120.570 0.222 0.000 2.226 104 I HA -0.341 3.832 4.170 0.005 0.000 0.245 104 I C 2.806 179.011 176.117 0.147 0.000 1.100 104 I CA 1.683 63.111 61.300 0.215 0.000 1.374 104 I CB -0.630 37.549 38.000 0.298 0.000 1.057 104 I HN 0.268 nan 8.210 nan 0.000 0.413 105 S N 0.856 116.620 115.700 0.106 0.000 2.359 105 S HA -0.211 4.262 4.470 0.005 0.000 0.224 105 S C 1.999 176.601 174.600 0.003 0.000 1.035 105 S CA 1.568 59.817 58.200 0.081 0.000 1.018 105 S CB -0.348 62.908 63.200 0.094 0.000 0.876 105 S HN 0.335 nan 8.310 nan 0.000 0.448 106 L N 1.913 123.063 121.223 -0.121 0.000 1.970 106 L HA -0.051 4.292 4.340 0.005 0.000 0.212 106 L C 2.112 178.871 176.870 -0.184 0.000 1.071 106 L CA 1.845 56.545 54.840 -0.232 0.000 0.751 106 L CB -0.731 40.976 42.059 -0.586 0.000 0.889 106 L HN 0.297 nan 8.230 nan 0.000 0.432 107 I N -0.829 119.533 120.570 -0.347 0.000 2.151 107 I HA -0.338 3.835 4.170 0.005 0.000 0.243 107 I C 2.419 178.289 176.117 -0.412 0.000 1.080 107 I CA 1.926 62.970 61.300 -0.426 0.000 1.339 107 I CB -1.394 36.129 38.000 -0.795 0.000 1.039 107 I HN 0.354 nan 8.210 nan 0.000 0.409 108 Y N 0.238 120.468 120.300 -0.116 0.000 2.497 108 Y HA -0.025 4.530 4.550 0.008 0.000 0.265 108 Y C 2.360 178.233 175.900 -0.045 0.000 1.111 108 Y CA 1.057 59.109 58.100 -0.080 0.000 1.288 108 Y CB -0.137 38.282 38.460 -0.068 0.000 1.082 108 Y HN 0.281 nan 8.280 nan 0.000 0.536 109 T N -4.727 109.886 114.554 0.098 0.000 2.986 109 T HA 0.224 4.577 4.350 0.005 0.000 0.264 109 T C 0.484 175.208 174.700 0.040 0.000 0.964 109 T CA 0.177 62.317 62.100 0.066 0.000 0.895 109 T CB -0.015 68.892 68.868 0.064 0.000 1.163 109 T HN 0.059 nan 8.240 nan 0.000 0.517 110 N N -0.029 118.687 118.700 0.027 0.000 2.528 110 N HA 0.222 4.965 4.740 0.005 0.000 0.266 110 N C -0.241 175.266 175.510 -0.004 0.000 1.528 110 N CA -0.469 52.590 53.050 0.015 0.000 0.959 110 N CB -0.179 38.314 38.487 0.009 0.000 1.430 110 N HN 0.236 nan 8.380 nan 0.000 0.511 111 Y N 1.108 121.341 120.300 -0.111 0.000 2.089 111 Y HA -0.163 4.402 4.550 0.025 0.000 0.282 111 Y C 1.688 177.534 175.900 -0.090 0.000 1.139 111 Y CA 2.160 60.176 58.100 -0.141 0.000 1.123 111 Y CB 0.308 38.663 38.460 -0.176 0.000 0.980 111 Y HN 0.178 nan 8.280 nan 0.000 0.493 112 E N 0.149 120.399 120.200 0.083 0.000 2.038 112 E HA -0.188 4.165 4.350 0.005 0.000 0.195 112 E C 2.275 178.845 176.600 -0.050 0.000 1.000 112 E CA 1.663 58.076 56.400 0.022 0.000 0.803 112 E CB -0.681 29.056 29.700 0.062 0.000 0.750 112 E HN 0.532 nan 8.360 nan 0.000 0.448 113 A N -0.064 122.739 122.820 -0.030 0.000 2.016 113 A HA 0.131 4.454 4.320 0.005 0.000 0.217 113 A C 2.228 179.788 177.584 -0.041 0.000 1.162 113 A CA 1.318 53.339 52.037 -0.027 0.000 0.662 113 A CB -0.455 18.541 19.000 -0.006 0.000 0.812 113 A HN 0.312 nan 8.150 nan 0.000 0.450 114 G N -0.783 107.978 108.800 -0.064 0.000 2.887 114 G HA2 0.021 3.984 3.960 0.005 0.000 0.211 114 G HA3 0.021 3.984 3.960 0.005 0.000 0.211 114 G C 1.368 176.224 174.900 -0.073 0.000 1.152 114 G CA 0.673 45.746 45.100 -0.046 0.000 0.769 114 G HN 0.513 nan 8.290 nan 0.000 0.541 115 K N 0.847 121.118 120.400 -0.214 0.000 2.020 115 K HA -0.160 4.163 4.320 0.005 0.000 0.212 115 K C 1.852 178.417 176.600 -0.059 0.000 1.050 115 K CA 1.859 57.993 56.287 -0.255 0.000 0.929 115 K CB -0.077 32.100 32.500 -0.538 0.000 0.714 115 K HN 0.070 nan 8.250 nan 0.000 0.443 116 D N 0.950 121.319 120.400 -0.053 0.000 2.104 116 D HA -0.169 4.474 4.640 0.005 0.000 0.194 116 D C 1.641 177.961 176.300 0.034 0.000 0.994 116 D CA 1.329 55.327 54.000 -0.003 0.000 0.830 116 D CB -0.439 40.355 40.800 -0.011 0.000 0.959 116 D HN 0.295 nan 8.370 nan 0.000 0.452 117 D N -0.664 119.760 120.400 0.039 0.000 2.117 117 D HA -0.155 4.488 4.640 0.005 0.000 0.197 117 D C 1.940 178.287 176.300 0.078 0.000 0.987 117 D CA 0.580 54.609 54.000 0.049 0.000 0.829 117 D CB -0.493 40.334 40.800 0.044 0.000 0.961 117 D HN 0.286 nan 8.370 nan 0.000 0.460 118 Y N 1.436 121.731 120.300 -0.009 0.000 2.128 118 Y HA -0.245 4.301 4.550 -0.008 0.000 0.284 118 Y C 2.261 178.190 175.900 0.048 0.000 1.154 118 Y CA 1.281 59.394 58.100 0.021 0.000 1.149 118 Y CB -0.295 38.166 38.460 0.002 0.000 0.976 118 Y HN -0.203 nan 8.280 nan 0.000 0.505 119 V N 0.649 120.696 119.914 0.221 0.000 2.407 119 V HA -0.318 3.805 4.120 0.005 0.000 0.248 119 V C 2.187 178.318 176.094 0.062 0.000 1.055 119 V CA 2.249 64.642 62.300 0.155 0.000 1.049 119 V CB -0.566 31.337 31.823 0.134 0.000 0.662 119 V HN 0.359 nan 8.190 nan 0.000 0.455 120 K N 0.215 120.638 120.400 0.038 0.000 2.148 120 K HA -0.057 4.266 4.320 0.005 0.000 0.204 120 K C 2.119 178.715 176.600 -0.007 0.000 1.050 120 K CA 1.410 57.708 56.287 0.018 0.000 0.942 120 K CB -0.277 32.232 32.500 0.014 0.000 0.724 120 K HN 0.488 nan 8.250 nan 0.000 0.446 121 A N 1.108 123.898 122.820 -0.051 0.000 2.123 121 A HA 0.026 4.349 4.320 0.005 0.000 0.214 121 A C 1.907 179.416 177.584 -0.126 0.000 1.152 121 A CA 0.256 52.238 52.037 -0.091 0.000 0.728 121 A CB -0.290 18.633 19.000 -0.128 0.000 0.814 121 A HN 0.169 nan 8.150 nan 0.000 0.464 122 L N 0.000 121.143 121.223 -0.133 0.000 1.990 122 L HA -0.161 4.182 4.340 0.005 0.000 0.213 122 L C -0.527 176.334 176.870 -0.015 0.000 1.072 122 L CA 2.188 56.965 54.840 -0.105 0.000 0.755 122 L CB -1.175 40.897 42.059 0.021 0.000 0.889 122 L HN 0.236 nan 8.230 nan 0.000 0.432 123 P HA -0.160 nan 4.420 nan 0.000 0.216 123 P C 1.413 178.813 177.300 0.166 0.000 1.153 123 P CA 1.790 65.047 63.100 0.260 0.000 0.858 123 P CB -0.246 31.586 31.700 0.221 0.000 0.789 124 G N -0.667 108.164 108.800 0.051 0.000 2.443 124 G HA2 -0.226 3.737 3.960 0.005 0.000 0.219 124 G HA3 -0.226 3.737 3.960 0.005 0.000 0.219 124 G C 1.530 176.393 174.900 -0.063 0.000 1.131 124 G CA 0.524 45.626 45.100 0.002 0.000 0.775 124 G HN 0.234 nan 8.290 nan 0.000 0.547 125 Q N -0.207 119.538 119.800 -0.093 0.000 2.212 125 Q HA 0.205 4.548 4.340 0.005 0.000 0.199 125 Q C 2.648 178.572 176.000 -0.127 0.000 0.950 125 Q CA 0.398 56.133 55.803 -0.114 0.000 0.863 125 Q CB -0.071 28.596 28.738 -0.119 0.000 0.944 125 Q HN 0.487 nan 8.270 nan 0.000 0.465 126 L N 0.392 121.492 121.223 -0.205 0.000 2.209 126 L HA -0.038 4.305 4.340 0.005 0.000 0.207 126 L C 2.477 179.049 176.870 -0.497 0.000 1.094 126 L CA 0.563 55.199 54.840 -0.341 0.000 0.790 126 L CB -0.306 41.335 42.059 -0.697 0.000 0.932 126 L HN 0.142 nan 8.230 nan 0.000 0.447 127 K N 0.857 121.014 120.400 -0.405 0.000 2.059 127 K HA -0.222 4.101 4.320 0.005 0.000 0.212 127 K C -0.512 175.968 176.600 -0.201 0.000 1.050 127 K CA 1.870 58.065 56.287 -0.152 0.000 0.927 127 K CB -0.818 31.731 32.500 0.081 0.000 0.714 127 K HN 0.151 nan 8.250 nan 0.000 0.447 128 P HA -0.157 nan 4.420 nan 0.000 0.216 128 P C 0.723 177.728 177.300 -0.492 0.000 1.150 128 P CA 1.373 64.200 63.100 -0.456 0.000 0.843 128 P CB -0.039 31.254 31.700 -0.679 0.000 0.787 129 F N -0.643 119.184 119.950 -0.205 0.000 2.259 129 F HA -0.058 4.470 4.527 0.002 0.000 0.298 129 F C 2.430 178.096 175.800 -0.222 0.000 1.088 129 F CA 0.967 58.831 58.000 -0.227 0.000 1.358 129 F CB -1.159 37.682 39.000 -0.266 0.000 1.040 129 F HN -0.064 nan 8.300 nan 0.000 0.505 130 E N 0.400 120.565 120.200 -0.057 0.000 2.072 130 E HA -0.147 4.206 4.350 0.005 0.000 0.191 130 E C 2.066 178.657 176.600 -0.015 0.000 0.985 130 E CA 2.037 58.434 56.400 -0.006 0.000 0.801 130 E CB -0.480 29.310 29.700 0.150 0.000 0.750 130 E HN 0.220 nan 8.360 nan 0.000 0.452 131 T N 0.983 115.515 114.554 -0.037 0.000 2.684 131 T HA -0.140 4.213 4.350 0.005 0.000 0.267 131 T C 1.840 176.505 174.700 -0.058 0.000 1.036 131 T CA 1.428 63.502 62.100 -0.043 0.000 1.148 131 T CB -0.329 68.501 68.868 -0.064 0.000 0.863 131 T HN 0.118 nan 8.240 nan 0.000 0.436 132 L N 0.340 121.514 121.223 -0.082 0.000 2.012 132 L HA -0.102 4.241 4.340 0.005 0.000 0.210 132 L C 2.565 179.393 176.870 -0.070 0.000 1.073 132 L CA 1.250 56.046 54.840 -0.073 0.000 0.748 132 L CB -0.625 41.390 42.059 -0.072 0.000 0.891 132 L HN 0.252 nan 8.230 nan 0.000 0.431 133 L N -0.408 120.758 121.223 -0.094 0.000 2.012 133 L HA -0.250 4.093 4.340 0.005 0.000 0.210 133 L C 2.910 179.747 176.870 -0.055 0.000 1.073 133 L CA 1.790 56.568 54.840 -0.104 0.000 0.748 133 L CB -0.638 41.331 42.059 -0.151 0.000 0.891 133 L HN 0.454 nan 8.230 nan 0.000 0.431 134 S N -0.733 114.944 115.700 -0.038 0.000 2.419 134 S HA -0.264 4.209 4.470 0.005 0.000 0.235 134 S C 1.726 176.313 174.600 -0.022 0.000 1.019 134 S CA 1.200 59.386 58.200 -0.022 0.000 0.982 134 S CB -0.390 62.803 63.200 -0.011 0.000 0.789 134 S HN 0.540 nan 8.310 nan 0.000 0.490 135 Q N 0.743 120.526 119.800 -0.027 0.000 2.432 135 Q HA 0.229 4.572 4.340 0.005 0.000 0.205 135 Q C 0.118 176.108 176.000 -0.017 0.000 0.945 135 Q CA 0.266 56.056 55.803 -0.022 0.000 0.924 135 Q CB -0.131 28.591 28.738 -0.026 0.000 1.016 135 Q HN 0.536 nan 8.270 nan 0.000 0.503 136 N N 1.181 119.869 118.700 -0.020 0.000 2.707 136 N HA 0.045 4.788 4.740 0.005 0.000 0.235 136 N C -1.094 174.411 175.510 -0.009 0.000 1.028 136 N CA -0.146 52.899 53.050 -0.009 0.000 0.906 136 N CB 0.367 38.851 38.487 -0.005 0.000 1.131 136 N HN 0.021 nan 8.380 nan 0.000 0.509 137 Q N 2.812 122.609 119.800 -0.006 0.000 2.435 137 Q HA -0.222 4.121 4.340 0.005 0.000 0.312 137 Q C 0.602 176.593 176.000 -0.016 0.000 1.333 137 Q CA 1.038 56.836 55.803 -0.008 0.000 0.883 137 Q CB -1.535 27.201 28.738 -0.004 0.000 1.170 137 Q HN 0.996 nan 8.270 nan 0.000 0.443 138 G N -1.585 107.206 108.800 -0.015 0.000 2.168 138 G HA2 -0.202 3.761 3.960 0.005 0.000 0.257 138 G HA3 -0.202 3.761 3.960 0.005 0.000 0.257 138 G C 0.786 175.675 174.900 -0.019 0.000 0.997 138 G CA 0.737 45.827 45.100 -0.015 0.000 0.708 138 G HN 1.838 nan 8.290 nan 0.000 0.520 139 G N -1.065 107.720 108.800 -0.026 0.000 2.179 139 G HA2 -0.287 3.676 3.960 0.005 0.000 0.257 139 G HA3 -0.287 3.676 3.960 0.005 0.000 0.257 139 G C 1.009 175.893 174.900 -0.026 0.000 1.010 139 G CA 1.284 46.365 45.100 -0.033 0.000 0.736 139 G HN 0.822 nan 8.290 nan 0.000 0.513 140 K N -0.017 120.358 120.400 -0.042 0.000 2.404 140 K HA 0.139 4.462 4.320 0.005 0.000 0.194 140 K C 1.980 178.496 176.600 -0.140 0.000 1.023 140 K CA 1.412 57.660 56.287 -0.065 0.000 1.094 140 K CB 0.187 32.656 32.500 -0.052 0.000 0.841 140 K HN 0.741 nan 8.250 nan 0.000 0.523 141 T N -2.423 112.028 114.554 -0.172 0.000 2.233 141 T HA 0.386 4.738 4.350 0.005 0.000 0.172 141 T C 0.416 174.766 174.700 -0.584 0.000 0.740 141 T CA -0.382 61.467 62.100 -0.419 0.000 1.172 141 T CB -0.027 68.710 68.868 -0.218 0.000 2.941 141 T HN -0.126 nan 8.240 nan 0.000 0.398 142 F N -0.565 119.426 119.950 0.068 0.000 2.631 142 F HA 0.661 5.191 4.527 0.005 0.000 0.350 142 F C 1.303 177.133 175.800 0.050 0.000 1.080 142 F CA -1.454 56.613 58.000 0.112 0.000 1.026 142 F CB 0.611 39.620 39.000 0.015 0.000 1.347 142 F HN 0.182 nan 8.300 nan 0.000 0.501 143 I N 0.420 121.128 120.570 0.230 0.000 2.394 143 I HA 0.009 4.182 4.170 0.005 0.000 0.251 143 I C 0.006 176.127 176.117 0.006 0.000 1.136 143 I CA 1.267 62.563 61.300 -0.006 0.000 1.425 143 I CB 0.012 37.971 38.000 -0.070 0.000 1.079 143 I HN 0.098 nan 8.210 nan 0.000 0.425 144 V N 0.799 120.738 119.914 0.043 0.000 2.569 144 V HA 0.702 4.825 4.120 0.005 0.000 0.301 144 V C 0.361 176.487 176.094 0.054 0.000 1.044 144 V CA -0.334 61.976 62.300 0.017 0.000 0.874 144 V CB 0.600 32.405 31.823 -0.029 0.000 1.002 144 V HN 0.576 nan 8.190 nan 0.000 0.424 145 G N 5.058 113.891 108.800 0.055 0.000 2.601 145 G HA2 -0.206 3.757 3.960 0.005 0.000 0.261 145 G HA3 -0.206 3.757 3.960 0.005 0.000 0.261 145 G C 0.009 174.995 174.900 0.144 0.000 1.289 145 G CA 0.496 45.638 45.100 0.070 0.000 0.920 145 G HN 1.184 nan 8.290 nan 0.000 0.571 146 D N -0.102 120.387 120.400 0.148 0.000 2.501 146 D HA 0.295 4.938 4.640 0.005 0.000 0.226 146 D C 0.800 177.285 176.300 0.307 0.000 1.198 146 D CA 0.728 54.882 54.000 0.258 0.000 0.830 146 D CB -0.006 40.883 40.800 0.149 0.000 1.014 146 D HN 1.017 nan 8.370 nan 0.000 0.496 147 Q N -0.627 119.206 119.800 0.055 0.000 2.389 147 Q HA 0.428 4.771 4.340 0.005 0.000 0.277 147 Q C -0.764 174.729 176.000 -0.846 0.000 1.082 147 Q CA -1.135 54.455 55.803 -0.355 0.000 0.810 147 Q CB 1.974 30.610 28.738 -0.170 0.000 1.374 147 Q HN 0.125 nan 8.270 nan 0.000 0.422 148 I N 2.287 122.018 120.570 -1.400 0.000 2.754 148 I HA 0.143 4.316 4.170 0.005 0.000 0.285 148 I C -0.375 175.473 176.117 -0.448 0.000 1.166 148 I CA 0.484 61.122 61.300 -1.103 0.000 1.417 148 I CB 0.783 38.240 38.000 -0.906 0.000 1.382 148 I HN 0.954 nan 8.210 nan 0.000 0.588 149 S N 4.886 120.385 115.700 -0.334 0.000 2.661 149 S HA 0.344 4.817 4.470 0.005 0.000 0.285 149 S C 0.490 174.995 174.600 -0.158 0.000 1.138 149 S CA -0.692 57.373 58.200 -0.225 0.000 0.855 149 S CB 1.135 64.138 63.200 -0.329 0.000 1.136 149 S HN 0.647 nan 8.310 nan 0.000 0.484 150 F N 0.189 120.096 119.950 -0.073 0.000 2.250 150 F HA 0.191 4.721 4.527 0.005 0.000 0.301 150 F C 2.169 177.960 175.800 -0.015 0.000 1.077 150 F CA 0.772 58.772 58.000 0.001 0.000 1.348 150 F CB -1.070 37.821 39.000 -0.182 0.000 1.040 150 F HN 0.651 nan 8.300 nan 0.000 0.509 151 A N 0.701 123.063 122.820 -0.764 0.000 1.972 151 A HA -0.160 4.163 4.320 0.005 0.000 0.219 151 A C 2.035 179.504 177.584 -0.192 0.000 1.169 151 A CA 1.750 53.502 52.037 -0.475 0.000 0.635 151 A CB -0.929 17.732 19.000 -0.564 0.000 0.810 151 A HN 0.494 nan 8.150 nan 0.000 0.446 152 D N -1.125 119.155 120.400 -0.200 0.000 2.117 152 D HA -0.153 4.490 4.640 0.005 0.000 0.198 152 D C 1.639 177.837 176.300 -0.171 0.000 0.982 152 D CA 1.485 55.405 54.000 -0.134 0.000 0.828 152 D CB -0.257 40.387 40.800 -0.260 0.000 0.967 152 D HN 0.619 nan 8.370 nan 0.000 0.464 153 Y N 1.095 121.370 120.300 -0.042 0.000 2.242 153 Y HA -0.131 4.422 4.550 0.005 0.000 0.291 153 Y C 2.292 178.169 175.900 -0.038 0.000 1.137 153 Y CA 0.735 58.806 58.100 -0.048 0.000 1.181 153 Y CB -0.549 37.868 38.460 -0.071 0.000 0.989 153 Y HN -0.062 nan 8.280 nan 0.000 0.527 154 N N 0.442 119.209 118.700 0.111 0.000 2.142 154 N HA -0.143 4.600 4.740 0.005 0.000 0.186 154 N C 1.807 177.299 175.510 -0.030 0.000 1.023 154 N CA 0.924 53.999 53.050 0.042 0.000 0.852 154 N CB -0.450 38.067 38.487 0.049 0.000 0.998 154 N HN 0.298 nan 8.380 nan 0.000 0.424 155 L N 0.449 121.629 121.223 -0.071 0.000 2.046 155 L HA -0.007 4.336 4.340 0.005 0.000 0.208 155 L C 2.106 178.937 176.870 -0.064 0.000 1.077 155 L CA 1.270 56.011 54.840 -0.166 0.000 0.747 155 L CB -1.099 40.852 42.059 -0.181 0.000 0.896 155 L HN 0.232 nan 8.230 nan 0.000 0.432 156 L N -0.026 121.212 121.223 0.024 0.000 2.013 156 L HA -0.265 4.078 4.340 0.005 0.000 0.212 156 L C 2.189 179.070 176.870 0.018 0.000 1.073 156 L CA 2.440 57.290 54.840 0.015 0.000 0.753 156 L CB -1.096 40.931 42.059 -0.053 0.000 0.890 156 L HN 0.535 nan 8.230 nan 0.000 0.432 157 D N -1.150 119.269 120.400 0.032 0.000 2.117 157 D HA -0.247 4.396 4.640 0.005 0.000 0.197 157 D C 2.169 178.467 176.300 -0.003 0.000 0.987 157 D CA 1.473 55.500 54.000 0.046 0.000 0.829 157 D CB -0.187 40.650 40.800 0.061 0.000 0.961 157 D HN 0.317 nan 8.370 nan 0.000 0.460 158 L N 0.094 121.291 121.223 -0.043 0.000 2.042 158 L HA -0.109 4.234 4.340 0.005 0.000 0.210 158 L C 2.151 179.044 176.870 0.038 0.000 1.076 158 L CA 1.528 56.338 54.840 -0.049 0.000 0.749 158 L CB -0.429 41.534 42.059 -0.160 0.000 0.893 158 L HN 0.204 nan 8.230 nan 0.000 0.432 159 L N -1.617 119.589 121.223 -0.027 0.000 2.056 159 L HA -0.218 4.125 4.340 0.005 0.000 0.207 159 L C 2.490 179.406 176.870 0.076 0.000 1.078 159 L CA 1.136 55.984 54.840 0.012 0.000 0.749 159 L CB -0.612 41.450 42.059 0.005 0.000 0.901 159 L HN 0.279 nan 8.230 nan 0.000 0.433 160 L N 0.315 121.573 121.223 0.058 0.000 1.989 160 L HA -0.243 4.100 4.340 0.005 0.000 0.211 160 L C 2.609 179.518 176.870 0.064 0.000 1.071 160 L CA 1.712 56.594 54.840 0.071 0.000 0.749 160 L CB -0.606 41.505 42.059 0.085 0.000 0.890 160 L HN 0.349 nan 8.230 nan 0.000 0.431 161 I N -3.285 117.291 120.570 0.009 0.000 2.493 161 I HA -0.255 3.918 4.170 0.005 0.000 0.254 161 I C 2.150 178.225 176.117 -0.069 0.000 1.160 161 I CA 1.523 62.779 61.300 -0.074 0.000 1.445 161 I CB -0.686 37.140 38.000 -0.289 0.000 1.086 161 I HN 0.221 nan 8.210 nan 0.000 0.433 162 H N 1.061 120.123 119.070 -0.013 0.000 2.462 162 H HA 0.045 4.602 4.556 0.001 0.000 0.292 162 H C 2.037 177.433 175.328 0.113 0.000 1.049 162 H CA 1.103 57.207 56.048 0.093 0.000 1.334 162 H CB 0.114 29.925 29.762 0.081 0.000 1.404 162 H HN 0.316 nan 8.280 nan 0.000 0.544 163 E N 0.138 120.444 120.200 0.177 0.000 2.347 163 E HA -0.068 4.285 4.350 0.005 0.000 0.196 163 E C 2.032 178.699 176.600 0.113 0.000 1.008 163 E CA 0.310 56.793 56.400 0.138 0.000 0.852 163 E CB 0.231 29.997 29.700 0.110 0.000 0.783 163 E HN 0.303 nan 8.360 nan 0.000 0.505 164 V N 0.847 120.822 119.914 0.101 0.000 2.446 164 V HA -0.173 3.950 4.120 0.005 0.000 0.244 164 V C 2.336 178.491 176.094 0.102 0.000 1.039 164 V CA 0.917 63.269 62.300 0.087 0.000 1.045 164 V CB -0.309 31.557 31.823 0.072 0.000 0.681 164 V HN 0.171 nan 8.190 nan 0.000 0.459 165 L N 0.742 122.040 121.223 0.125 0.000 2.027 165 L HA 0.177 4.520 4.340 0.005 0.000 0.206 165 L C 1.272 178.223 176.870 0.135 0.000 1.074 165 L CA 2.152 57.075 54.840 0.139 0.000 0.745 165 L CB -0.333 41.817 42.059 0.151 0.000 0.898 165 L HN 0.224 nan 8.230 nan 0.000 0.433 166 A N -0.348 122.569 122.820 0.162 0.000 2.893 166 A HA 0.599 4.922 4.320 0.005 0.000 0.333 166 A C -2.549 175.117 177.584 0.136 0.000 1.152 166 A CA -1.237 50.892 52.037 0.152 0.000 0.782 166 A CB -0.244 18.875 19.000 0.199 0.000 1.108 166 A HN 0.098 nan 8.150 nan 0.000 0.469 167 P HA 0.240 nan 4.420 nan 0.000 0.262 167 P C 1.216 178.569 177.300 0.089 0.000 1.182 167 P CA 2.261 65.415 63.100 0.091 0.000 0.761 167 P CB 0.749 32.491 31.700 0.071 0.000 0.795 168 G N 2.424 111.279 108.800 0.091 0.000 2.176 168 G HA2 -0.364 3.599 3.960 0.005 0.000 0.253 168 G HA3 -0.364 3.599 3.960 0.005 0.000 0.253 168 G C 1.172 176.138 174.900 0.111 0.000 0.979 168 G CA 0.168 45.319 45.100 0.085 0.000 0.641 168 G HN 0.692 nan 8.290 nan 0.000 0.530 169 C N -0.318 119.069 119.300 0.145 0.000 2.419 169 C HA 0.355 4.818 4.460 0.005 0.000 0.283 169 C C 2.411 177.568 174.990 0.278 0.000 1.373 169 C CA 1.212 60.347 59.018 0.195 0.000 1.781 169 C CB -1.183 26.681 27.740 0.207 0.000 1.886 169 C HN 0.457 nan 8.230 nan 0.000 0.520 170 L N 0.776 122.138 121.223 0.232 0.000 2.592 170 L HA 0.103 4.446 4.340 0.005 0.000 0.227 170 L C 1.888 178.882 176.870 0.207 0.000 1.127 170 L CA 0.386 55.402 54.840 0.293 0.000 0.884 170 L CB -0.550 41.625 42.059 0.192 0.000 1.065 170 L HN 0.213 nan 8.230 nan 0.000 0.457 171 D N 1.514 121.980 120.400 0.110 0.000 2.149 171 D HA -0.178 4.465 4.640 0.005 0.000 0.198 171 D C 2.063 178.333 176.300 -0.049 0.000 0.990 171 D CA 1.532 55.552 54.000 0.033 0.000 0.839 171 D CB 0.171 40.980 40.800 0.015 0.000 0.948 171 D HN 0.308 nan 8.370 nan 0.000 0.460 172 A N -0.550 122.169 122.820 -0.169 0.000 2.238 172 A HA 0.073 4.396 4.320 0.005 0.000 0.208 172 A C 0.073 177.232 177.584 -0.708 0.000 1.177 172 A CA 0.013 51.777 52.037 -0.455 0.000 0.804 172 A CB -0.333 18.294 19.000 -0.621 0.000 0.823 172 A HN 0.059 nan 8.150 nan 0.000 0.482 173 F N -0.952 119.005 119.950 0.011 0.000 2.564 173 F HA 0.349 4.876 4.527 -0.000 0.000 0.361 173 F C -2.040 173.766 175.800 0.011 0.000 1.161 173 F CA -2.318 55.687 58.000 0.008 0.000 1.198 173 F CB 1.294 40.302 39.000 0.014 0.000 1.424 173 F HN -0.019 nan 8.300 nan 0.000 0.517 174 P HA -0.228 nan 4.420 nan 0.000 0.215 174 P C 1.898 179.249 177.300 0.083 0.000 1.163 174 P CA 1.316 64.457 63.100 0.068 0.000 0.894 174 P CB 0.378 32.096 31.700 0.030 0.000 0.791 175 L N -1.533 119.740 121.223 0.084 0.000 2.017 175 L HA -0.150 4.193 4.340 0.005 0.000 0.208 175 L C 2.498 179.417 176.870 0.083 0.000 1.073 175 L CA 1.732 56.608 54.840 0.061 0.000 0.745 175 L CB -1.800 40.276 42.059 0.027 0.000 0.894 175 L HN -0.030 nan 8.230 nan 0.000 0.432 176 L N -1.728 119.550 121.223 0.093 0.000 2.083 176 L HA -0.215 4.128 4.340 0.005 0.000 0.209 176 L C 2.707 179.677 176.870 0.168 0.000 1.083 176 L CA 1.315 56.211 54.840 0.094 0.000 0.752 176 L CB -0.570 41.515 42.059 0.044 0.000 0.899 176 L HN 0.288 nan 8.230 nan 0.000 0.433 177 S N -0.283 115.504 115.700 0.145 0.000 2.348 177 S HA -0.193 4.280 4.470 0.005 0.000 0.221 177 S C 2.130 176.787 174.600 0.095 0.000 1.033 177 S CA 1.359 59.629 58.200 0.117 0.000 1.010 177 S CB -0.105 63.155 63.200 0.101 0.000 0.891 177 S HN 0.444 nan 8.310 nan 0.000 0.442 178 A N -0.033 122.840 122.820 0.088 0.000 1.933 178 A HA -0.044 4.279 4.320 0.005 0.000 0.218 178 A C 2.006 179.632 177.584 0.070 0.000 1.175 178 A CA 1.670 53.742 52.037 0.059 0.000 0.628 178 A CB -1.137 17.890 19.000 0.044 0.000 0.814 178 A HN 0.781 nan 8.150 nan 0.000 0.444 179 Y N 0.715 120.993 120.300 -0.037 0.000 2.128 179 Y HA -0.208 4.344 4.550 0.004 0.000 0.284 179 Y C 2.284 178.151 175.900 -0.054 0.000 1.154 179 Y CA 2.095 60.157 58.100 -0.063 0.000 1.149 179 Y CB -0.463 37.962 38.460 -0.057 0.000 0.976 179 Y HN 0.056 nan 8.280 nan 0.000 0.505 180 V N 0.379 120.307 119.914 0.023 0.000 2.332 180 V HA -0.311 3.812 4.120 0.005 0.000 0.248 180 V C 2.601 178.630 176.094 -0.108 0.000 1.055 180 V CA 2.070 64.320 62.300 -0.083 0.000 1.038 180 V CB -1.589 30.255 31.823 0.034 0.000 0.651 180 V HN 0.664 nan 8.190 nan 0.000 0.450 181 G N -0.900 107.868 108.800 -0.053 0.000 2.408 181 G HA2 -0.250 3.712 3.960 0.005 0.000 0.217 181 G HA3 -0.250 3.712 3.960 0.005 0.000 0.217 181 G C 1.726 176.578 174.900 -0.079 0.000 1.150 181 G CA 0.771 45.843 45.100 -0.048 0.000 0.776 181 G HN 0.417 nan 8.290 nan 0.000 0.542 182 R N -0.156 120.276 120.500 -0.113 0.000 2.062 182 R HA 0.093 4.436 4.340 0.005 0.000 0.231 182 R C 2.547 178.750 176.300 -0.162 0.000 1.136 182 R CA 0.977 56.996 56.100 -0.134 0.000 0.948 182 R CB -0.349 29.854 30.300 -0.162 0.000 0.845 182 R HN 0.360 nan 8.270 nan 0.000 0.430 183 L N 0.118 121.184 121.223 -0.262 0.000 2.093 183 L HA -0.114 4.229 4.340 0.005 0.000 0.208 183 L C 2.326 179.122 176.870 -0.123 0.000 1.085 183 L CA 1.148 55.847 54.840 -0.235 0.000 0.755 183 L CB -0.275 41.535 42.059 -0.417 0.000 0.904 183 L HN 0.213 nan 8.230 nan 0.000 0.435 184 S N -0.036 115.596 115.700 -0.113 0.000 2.447 184 S HA -0.054 4.419 4.470 0.005 0.000 0.233 184 S C 1.985 176.565 174.600 -0.035 0.000 1.006 184 S CA 0.964 59.128 58.200 -0.059 0.000 0.957 184 S CB -0.066 63.103 63.200 -0.051 0.000 0.773 184 S HN 0.481 nan 8.310 nan 0.000 0.507 185 A N 1.255 124.051 122.820 -0.040 0.000 2.169 185 A HA 0.155 4.478 4.320 0.005 0.000 0.212 185 A C 0.925 178.506 177.584 -0.005 0.000 1.153 185 A CA -0.087 51.938 52.037 -0.021 0.000 0.756 185 A CB -0.106 18.878 19.000 -0.027 0.000 0.813 185 A HN 0.346 nan 8.150 nan 0.000 0.471 186 R N 0.632 121.132 120.500 -0.001 0.000 2.473 186 R HA 0.091 4.434 4.340 0.005 0.000 0.315 186 R C -1.777 174.546 176.300 0.037 0.000 0.972 186 R CA -1.005 55.111 56.100 0.026 0.000 1.047 186 R CB -0.041 30.287 30.300 0.048 0.000 0.932 186 R HN 0.175 nan 8.270 nan 0.000 0.411 187 P HA -0.329 nan 4.420 nan 0.000 0.219 187 P C 0.546 177.878 177.300 0.054 0.000 1.159 187 P CA 1.704 64.827 63.100 0.039 0.000 0.944 187 P CB 0.187 31.909 31.700 0.037 0.000 0.792 188 K N -1.094 119.345 120.400 0.065 0.000 2.097 188 K HA -0.107 4.216 4.320 0.005 0.000 0.206 188 K C 2.213 178.881 176.600 0.113 0.000 1.049 188 K CA 1.039 57.376 56.287 0.084 0.000 0.933 188 K CB -0.761 31.784 32.500 0.075 0.000 0.717 188 K HN 0.144 nan 8.250 nan 0.000 0.442 189 L N 1.308 122.593 121.223 0.102 0.000 2.027 189 L HA -0.212 4.131 4.340 0.005 0.000 0.206 189 L C 2.592 179.522 176.870 0.100 0.000 1.074 189 L CA 1.389 56.303 54.840 0.123 0.000 0.745 189 L CB -0.225 41.898 42.059 0.106 0.000 0.898 189 L HN 0.172 nan 8.230 nan 0.000 0.433 190 K N -0.143 120.289 120.400 0.053 0.000 2.044 190 K HA -0.242 4.081 4.320 0.005 0.000 0.210 190 K C 1.985 178.598 176.600 0.021 0.000 1.049 190 K CA 1.639 57.937 56.287 0.018 0.000 0.927 190 K CB -0.151 32.357 32.500 0.014 0.000 0.713 190 K HN 0.372 nan 8.250 nan 0.000 0.443 191 A N 0.623 123.477 122.820 0.057 0.000 1.908 191 A HA -0.181 4.142 4.320 0.005 0.000 0.218 191 A C 2.027 179.658 177.584 0.079 0.000 1.181 191 A CA 1.530 53.605 52.037 0.062 0.000 0.627 191 A CB -0.842 18.206 19.000 0.079 0.000 0.818 191 A HN 0.547 nan 8.150 nan 0.000 0.445 192 F N 0.603 120.545 119.950 -0.014 0.000 2.113 192 F HA -0.088 4.442 4.527 0.005 0.000 0.297 192 F C 1.849 177.581 175.800 -0.115 0.000 1.103 192 F CA 1.567 59.562 58.000 -0.009 0.000 1.248 192 F CB -0.317 38.703 39.000 0.033 0.000 0.999 192 F HN 0.125 nan 8.300 nan 0.000 0.475 193 L N -0.113 120.908 121.223 -0.337 0.000 2.191 193 L HA -0.173 4.170 4.340 0.005 0.000 0.212 193 L C 2.464 179.138 176.870 -0.327 0.000 1.103 193 L CA 1.087 55.515 54.840 -0.686 0.000 0.769 193 L CB -0.979 40.827 42.059 -0.422 0.000 0.908 193 L HN 0.292 nan 8.230 nan 0.000 0.438 194 A N -0.708 122.015 122.820 -0.162 0.000 2.195 194 A HA 0.061 4.384 4.320 0.005 0.000 0.210 194 A C 1.305 178.861 177.584 -0.047 0.000 1.165 194 A CA 0.294 52.297 52.037 -0.058 0.000 0.806 194 A CB -0.161 18.822 19.000 -0.029 0.000 0.847 194 A HN 0.394 nan 8.150 nan 0.000 0.482 195 S N 0.018 115.659 115.700 -0.100 0.000 2.572 195 S HA 0.269 4.742 4.470 0.005 0.000 0.279 195 S C -1.700 172.874 174.600 -0.044 0.000 1.341 195 S CA -0.724 57.436 58.200 -0.068 0.000 1.043 195 S CB 0.838 63.993 63.200 -0.074 0.000 0.887 195 S HN 0.059 nan 8.310 nan 0.000 0.516 196 P HA -0.165 nan 4.420 nan 0.000 0.216 196 P C 1.416 178.710 177.300 -0.010 0.000 1.150 196 P CA 1.411 64.505 63.100 -0.009 0.000 0.843 196 P CB 0.031 31.727 31.700 -0.006 0.000 0.787 197 E N -1.859 118.335 120.200 -0.010 0.000 2.171 197 E HA -0.255 4.098 4.350 0.005 0.000 0.197 197 E C 1.731 178.342 176.600 0.018 0.000 0.997 197 E CA 1.132 57.545 56.400 0.022 0.000 0.810 197 E CB -0.342 29.393 29.700 0.058 0.000 0.738 197 E HN 0.290 nan 8.360 nan 0.000 0.467 198 Y N -0.524 119.631 120.300 -0.242 0.000 2.353 198 Y HA 0.009 4.561 4.550 0.004 0.000 0.294 198 Y C 2.014 177.835 175.900 -0.132 0.000 1.135 198 Y CA 0.754 58.689 58.100 -0.275 0.000 1.176 198 Y CB -0.021 38.044 38.460 -0.658 0.000 1.124 198 Y HN -0.137 nan 8.280 nan 0.000 0.537 199 V N 1.543 121.474 119.914 0.027 0.000 2.332 199 V HA -0.320 3.803 4.120 0.005 0.000 0.248 199 V C 1.604 177.658 176.094 -0.067 0.000 1.055 199 V CA 2.189 64.485 62.300 -0.006 0.000 1.038 199 V CB -0.727 31.120 31.823 0.039 0.000 0.651 199 V HN 0.477 nan 8.190 nan 0.000 0.450 200 N N -0.132 118.537 118.700 -0.051 0.000 2.512 200 N HA 0.001 4.744 4.740 0.005 0.000 0.183 200 N C 0.250 175.726 175.510 -0.057 0.000 1.073 200 N CA 0.440 53.465 53.050 -0.042 0.000 0.911 200 N CB -0.256 38.219 38.487 -0.020 0.000 0.964 200 N HN 0.287 nan 8.380 nan 0.000 0.447 201 L N 2.475 123.639 121.223 -0.098 0.000 2.312 201 L HA 0.357 4.700 4.340 0.005 0.000 0.281 201 L C -1.923 174.878 176.870 -0.115 0.000 1.070 201 L CA -2.161 52.625 54.840 -0.091 0.000 0.805 201 L CB 0.919 42.924 42.059 -0.090 0.000 1.174 201 L HN -0.036 nan 8.230 nan 0.000 0.434 202 P HA 0.216 nan 4.420 nan 0.000 0.277 202 P C 1.076 178.340 177.300 -0.059 0.000 1.240 202 P CA -0.312 62.746 63.100 -0.070 0.000 0.798 202 P CB 1.223 32.889 31.700 -0.056 0.000 0.979 203 I N 0.002 120.540 120.570 -0.054 0.000 2.179 203 I HA -0.160 4.013 4.170 0.005 0.000 0.242 203 I C 1.214 177.362 176.117 0.052 0.000 1.088 203 I CA 1.516 62.811 61.300 -0.009 0.000 1.357 203 I CB -0.348 37.661 38.000 0.016 0.000 1.051 203 I HN 0.391 nan 8.210 nan 0.000 0.409 204 N N -0.192 118.512 118.700 0.008 0.000 2.653 204 N HA 0.277 5.020 4.740 0.005 0.000 0.294 204 N C 0.547 176.057 175.510 -0.000 0.000 1.305 204 N CA -0.093 52.972 53.050 0.026 0.000 0.827 204 N CB 1.248 39.634 38.487 -0.169 0.000 1.415 204 N HN -0.000 nan 8.380 nan 0.000 0.546 205 G N -0.442 108.405 108.800 0.079 0.000 3.088 205 G HA2 -0.100 3.863 3.960 0.005 0.000 0.217 205 G HA3 -0.100 3.863 3.960 0.005 0.000 0.217 205 G C 0.575 175.465 174.900 -0.016 0.000 1.159 205 G CA -0.051 45.058 45.100 0.015 0.000 0.760 205 G HN 0.616 nan 8.290 nan 0.000 0.550 206 N N -0.380 118.272 118.700 -0.080 0.000 2.234 206 N HA 0.198 4.941 4.740 0.005 0.000 0.227 206 N C 1.317 176.715 175.510 -0.187 0.000 1.151 206 N CA 0.048 53.025 53.050 -0.121 0.000 0.865 206 N CB 0.073 38.478 38.487 -0.137 0.000 1.066 206 N HN 0.251 nan 8.380 nan 0.000 0.515 207 G N 0.277 108.969 108.800 -0.179 0.000 2.155 207 G HA2 -0.314 3.649 3.960 0.005 0.000 0.257 207 G HA3 -0.314 3.649 3.960 0.005 0.000 0.257 207 G C -0.368 174.373 174.900 -0.264 0.000 0.983 207 G CA 0.509 45.501 45.100 -0.181 0.000 0.676 207 G HN 0.516 nan 8.290 nan 0.000 0.528 208 K N 0.006 120.179 120.400 -0.379 0.000 2.208 208 K HA 0.703 5.026 4.320 0.005 0.000 0.247 208 K C 0.342 176.681 176.600 -0.435 0.000 0.953 208 K CA -0.521 55.425 56.287 -0.570 0.000 0.837 208 K CB 1.578 33.535 32.500 -0.904 0.000 1.131 208 K HN 0.615 nan 8.250 nan 0.000 0.431 209 Q N 0.000 119.587 119.800 -0.356 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.741 55.803 -0.104 0.000 1.022 209 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481