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 3h9u_1_C DATA FIRST_RESID -2 DATA SEQUENCE SMXXXXYKVR DISLAEWGRR ELELAENEMP GLMELRREYG PSKPLKGAKI DATA SEQUENCE AGCLHMTMQT AVLIETLVEL GAEVRWASCN IFSTQDHAAA AIAKRGIPVF DATA SEQUENCE AWKGETEEEY MWCMKQTLKG FSGDGYPNML LDDGGDLTNY VLDECXELDG DATA SEQUENCE KIYGVSEETT TGVKNLYKRL QRGKLTIPAM NVNDSVTKSK FDNLYGCRES DATA SEQUENCE LVDGIKRATD VMIAGKTACV CGYGDVGKGC AAALRGFGAR VVVTEVDPIN DATA SEQUENCE ALQAAMEGYQ VLLVEDVVEE AHIFVTTTGN DDIITSEHFP RMRDDAIVCN DATA SEQUENCE IGHFDTEIQV AWLKANAKER VEVKPQVDRY TMANGRHIIL LAEGRLVNLG DATA SEQUENCE CASGHPSFVM SNSFCNQVLA QIELWTNRDT GKYPRGAKAQ VYFLPKKLDE DATA SEQUENCE KVAALHLGKL GAKLTKLTPK QAEYINCPVD GPFKPDHYRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.738 174.600 0.229 0.000 1.055 -2 S CA 0.000 58.286 58.200 0.143 0.000 1.107 -2 S CB 0.000 63.355 63.200 0.259 0.000 0.593 5 K N 2.759 123.286 120.400 0.212 0.000 2.637 5 K HA 0.693 5.013 4.320 -0.000 0.000 0.248 5 K C -1.852 175.024 176.600 0.459 0.000 0.971 5 K CA -0.612 55.920 56.287 0.409 0.000 0.858 5 K CB 1.972 34.876 32.500 0.674 0.000 1.170 5 K HN 1.064 nan 8.250 nan 0.000 0.443 6 V N 0.651 120.765 119.914 0.333 0.000 3.160 6 V HA 0.553 4.673 4.120 -0.000 0.000 0.310 6 V C 0.856 177.024 176.094 0.123 0.000 1.181 6 V CA -0.996 61.482 62.300 0.297 0.000 1.047 6 V CB 1.732 33.666 31.823 0.186 0.000 1.068 6 V HN 0.766 nan 8.190 nan 0.000 0.441 7 R N 0.772 121.363 120.500 0.152 0.000 2.070 7 R HA 0.022 4.362 4.340 -0.000 0.000 0.233 7 R C 0.284 176.605 176.300 0.035 0.000 1.137 7 R CA 2.445 58.570 56.100 0.042 0.000 0.945 7 R CB -0.315 30.073 30.300 0.147 0.000 0.845 7 R HN 0.995 nan 8.270 nan 0.000 0.430 8 D N -1.463 118.986 120.400 0.082 0.000 2.452 8 D HA 0.077 4.717 4.640 -0.000 0.000 0.226 8 D C -0.103 176.244 176.300 0.078 0.000 1.366 8 D CA -0.367 53.679 54.000 0.076 0.000 0.986 8 D CB 0.768 41.620 40.800 0.087 0.000 1.420 8 D HN 0.045 nan 8.370 nan 0.000 0.583 9 I N 2.898 123.511 120.570 0.071 0.000 2.567 9 I HA -0.160 4.010 4.170 -0.000 0.000 0.257 9 I C 1.976 178.114 176.117 0.035 0.000 1.184 9 I CA 1.598 62.915 61.300 0.028 0.000 1.451 9 I CB 0.016 38.046 38.000 0.050 0.000 1.089 9 I HN 0.446 nan 8.210 nan 0.000 0.441 10 S N -0.351 115.386 115.700 0.061 0.000 2.507 10 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 10 S C 1.789 176.455 174.600 0.111 0.000 0.988 10 S CA 0.637 58.880 58.200 0.070 0.000 0.944 10 S CB -0.842 62.396 63.200 0.062 0.000 0.762 10 S HN 0.522 nan 8.310 nan 0.000 0.526 11 L N 0.736 122.043 121.223 0.140 0.000 2.551 11 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 11 L C 2.906 179.886 176.870 0.184 0.000 1.153 11 L CA 0.534 55.516 54.840 0.235 0.000 0.851 11 L CB -0.798 41.409 42.059 0.247 0.000 0.959 11 L HN 0.441 nan 8.230 nan 0.000 0.451 12 A N 0.695 123.566 122.820 0.086 0.000 1.908 12 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 12 A C 2.148 179.767 177.584 0.058 0.000 1.181 12 A CA 1.857 53.908 52.037 0.024 0.000 0.627 12 A CB -0.267 18.720 19.000 -0.022 0.000 0.818 12 A HN 0.356 nan 8.150 nan 0.000 0.445 13 E N -1.389 118.873 120.200 0.104 0.000 2.072 13 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 13 E C 1.576 178.298 176.600 0.204 0.000 0.985 13 E CA 1.237 57.707 56.400 0.117 0.000 0.801 13 E CB -0.385 29.376 29.700 0.102 0.000 0.750 13 E HN 0.853 nan 8.360 nan 0.000 0.452 14 W N 1.646 122.978 121.300 0.053 0.000 2.335 14 W HA -0.073 4.587 4.660 0.000 0.000 0.311 14 W C 2.208 178.823 176.519 0.160 0.000 1.213 14 W CA 2.030 59.424 57.345 0.082 0.000 1.274 14 W CB -1.020 28.472 29.460 0.053 0.000 1.148 14 W HN 0.080 nan 8.180 nan 0.000 0.498 15 G N 0.511 109.313 108.800 0.003 0.000 2.476 15 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.218 15 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.218 15 G C 1.619 176.460 174.900 -0.099 0.000 1.164 15 G CA 1.485 46.473 45.100 -0.186 0.000 0.768 15 G HN 0.261 nan 8.290 nan 0.000 0.560 16 R N 0.659 121.149 120.500 -0.017 0.000 2.115 16 R HA 0.100 4.439 4.340 -0.000 0.000 0.230 16 R C 2.671 178.988 176.300 0.029 0.000 1.111 16 R CA 1.060 57.155 56.100 -0.009 0.000 0.976 16 R CB -0.449 29.852 30.300 0.001 0.000 0.870 16 R HN 0.382 nan 8.270 nan 0.000 0.445 17 R N 0.113 120.666 120.500 0.088 0.000 2.073 17 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 17 R C 2.101 178.460 176.300 0.098 0.000 1.134 17 R CA 1.816 57.985 56.100 0.115 0.000 0.952 17 R CB -0.301 30.116 30.300 0.196 0.000 0.850 17 R HN 0.387 nan 8.270 nan 0.000 0.433 18 E N 0.564 120.821 120.200 0.096 0.000 2.150 18 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 18 E C 1.933 178.536 176.600 0.005 0.000 0.985 18 E CA 0.601 57.040 56.400 0.064 0.000 0.814 18 E CB -0.063 29.666 29.700 0.048 0.000 0.752 18 E HN 0.081 nan 8.360 nan 0.000 0.466 19 L N 1.721 122.922 121.223 -0.036 0.000 2.127 19 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 19 L C 2.138 179.003 176.870 -0.008 0.000 1.089 19 L CA 1.690 56.503 54.840 -0.044 0.000 0.757 19 L CB -0.373 41.643 42.059 -0.071 0.000 0.899 19 L HN 0.086 nan 8.230 nan 0.000 0.434 20 E N -1.114 119.093 120.200 0.011 0.000 2.051 20 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 20 E C 2.160 178.778 176.600 0.031 0.000 0.991 20 E CA 1.245 57.657 56.400 0.021 0.000 0.799 20 E CB -0.059 29.659 29.700 0.030 0.000 0.748 20 E HN 0.338 nan 8.360 nan 0.000 0.449 21 L N 0.727 121.975 121.223 0.042 0.000 2.012 21 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 21 L C 2.388 179.289 176.870 0.052 0.000 1.073 21 L CA 2.051 56.921 54.840 0.050 0.000 0.748 21 L CB -0.926 41.170 42.059 0.063 0.000 0.891 21 L HN 0.180 nan 8.230 nan 0.000 0.431 22 A N -0.862 121.983 122.820 0.042 0.000 1.902 22 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 22 A C 2.254 179.870 177.584 0.054 0.000 1.181 22 A CA 1.641 53.707 52.037 0.047 0.000 0.623 22 A CB -0.522 18.491 19.000 0.022 0.000 0.818 22 A HN 0.500 nan 8.150 nan 0.000 0.443 23 E N -0.256 119.966 120.200 0.036 0.000 2.077 23 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 23 E C 1.792 178.423 176.600 0.051 0.000 0.989 23 E CA 1.254 57.675 56.400 0.036 0.000 0.800 23 E CB -0.216 29.495 29.700 0.018 0.000 0.746 23 E HN 0.572 nan 8.360 nan 0.000 0.452 24 N N 0.607 119.339 118.700 0.052 0.000 2.223 24 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 24 N C 1.226 176.793 175.510 0.094 0.000 1.016 24 N CA 0.779 53.864 53.050 0.059 0.000 0.863 24 N CB 0.121 38.637 38.487 0.048 0.000 0.983 24 N HN 0.088 nan 8.380 nan 0.000 0.429 25 E N -0.519 119.750 120.200 0.116 0.000 2.489 25 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 25 E C -0.066 176.686 176.600 0.253 0.000 1.057 25 E CA 0.255 56.770 56.400 0.193 0.000 0.866 25 E CB 0.152 29.951 29.700 0.166 0.000 0.916 25 E HN 0.459 nan 8.360 nan 0.000 0.500 26 M N 1.337 121.031 119.600 0.158 0.000 3.003 26 M HA 0.171 4.651 4.480 -0.000 0.000 0.221 26 M C -1.867 174.475 176.300 0.069 0.000 1.126 26 M CA -1.470 53.906 55.300 0.126 0.000 0.778 26 M CB 1.325 33.984 32.600 0.099 0.000 1.380 26 M HN -0.218 nan 8.290 nan 0.000 0.508 27 P HA -0.102 nan 4.420 nan 0.000 0.218 27 P C 1.408 178.603 177.300 -0.174 0.000 1.149 27 P CA 1.550 64.620 63.100 -0.049 0.000 0.817 27 P CB 0.137 31.818 31.700 -0.032 0.000 0.785 28 G N 0.522 109.084 108.800 -0.396 0.000 2.402 28 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 28 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 28 G C 1.725 176.590 174.900 -0.059 0.000 1.162 28 G CA 0.309 45.187 45.100 -0.370 0.000 0.777 28 G HN 0.207 nan 8.290 nan 0.000 0.539 29 L N 0.048 121.289 121.223 0.029 0.000 2.046 29 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 29 L C 3.063 179.953 176.870 0.033 0.000 1.077 29 L CA 0.820 55.695 54.840 0.058 0.000 0.747 29 L CB -0.264 41.847 42.059 0.087 0.000 0.896 29 L HN 0.175 nan 8.230 nan 0.000 0.432 30 M N -0.789 118.821 119.600 0.017 0.000 2.159 30 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 30 M C 2.132 178.437 176.300 0.008 0.000 1.063 30 M CA 1.483 56.790 55.300 0.012 0.000 1.110 30 M CB -1.111 31.494 32.600 0.008 0.000 1.374 30 M HN 0.169 nan 8.290 nan 0.000 0.411 31 E N 0.853 121.049 120.200 -0.007 0.000 2.107 31 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 31 E C 2.042 178.663 176.600 0.034 0.000 0.982 31 E CA 0.978 57.375 56.400 -0.006 0.000 0.809 31 E CB -0.316 29.360 29.700 -0.041 0.000 0.756 31 E HN 0.497 nan 8.360 nan 0.000 0.459 32 L N -0.050 121.219 121.223 0.076 0.000 2.046 32 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 32 L C 2.681 179.663 176.870 0.187 0.000 1.077 32 L CA 1.445 56.401 54.840 0.193 0.000 0.747 32 L CB -0.411 41.752 42.059 0.174 0.000 0.896 32 L HN 0.117 nan 8.230 nan 0.000 0.432 33 R N -0.170 120.388 120.500 0.096 0.000 2.103 33 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 33 R C 2.479 178.813 176.300 0.057 0.000 1.142 33 R CA 1.669 57.810 56.100 0.068 0.000 0.960 33 R CB -0.197 30.123 30.300 0.032 0.000 0.858 33 R HN 0.327 nan 8.270 nan 0.000 0.439 34 R N -0.375 120.145 120.500 0.034 0.000 2.073 34 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 34 R C 2.275 178.566 176.300 -0.015 0.000 1.120 34 R CA 1.323 57.428 56.100 0.008 0.000 0.967 34 R CB -0.148 30.149 30.300 -0.005 0.000 0.862 34 R HN 0.343 nan 8.270 nan 0.000 0.436 35 E N -0.142 120.036 120.200 -0.036 0.000 2.072 35 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 35 E C 1.009 177.469 176.600 -0.233 0.000 0.985 35 E CA 1.228 57.528 56.400 -0.167 0.000 0.801 35 E CB 0.121 29.664 29.700 -0.261 0.000 0.750 35 E HN 0.350 nan 8.360 nan 0.000 0.452 36 Y N -0.751 119.552 120.300 0.005 0.000 2.481 36 Y HA 0.278 4.828 4.550 -0.000 0.000 0.258 36 Y C 2.088 177.994 175.900 0.009 0.000 1.103 36 Y CA 0.372 58.478 58.100 0.011 0.000 1.287 36 Y CB 0.088 38.557 38.460 0.015 0.000 1.108 36 Y HN 0.144 nan 8.280 nan 0.000 0.529 37 G N 1.738 110.622 108.800 0.140 0.000 2.514 37 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 37 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 37 G C -0.569 174.368 174.900 0.062 0.000 1.198 37 G CA 1.065 46.215 45.100 0.083 0.000 0.780 37 G HN 0.260 nan 8.290 nan 0.000 0.565 38 P HA -0.084 nan 4.420 nan 0.000 0.216 38 P C 2.196 179.519 177.300 0.039 0.000 1.150 38 P CA 2.084 65.201 63.100 0.029 0.000 0.837 38 P CB -0.143 31.563 31.700 0.010 0.000 0.786 39 S N -2.123 113.611 115.700 0.057 0.000 2.558 39 S HA 0.046 4.516 4.470 -0.000 0.000 0.217 39 S C 0.617 175.270 174.600 0.089 0.000 0.975 39 S CA -0.003 58.238 58.200 0.068 0.000 0.912 39 S CB -0.775 62.469 63.200 0.074 0.000 0.776 39 S HN -0.052 nan 8.310 nan 0.000 0.526 40 K N 1.406 121.863 120.400 0.094 0.000 3.451 40 K HA -0.095 4.225 4.320 -0.000 0.000 0.273 40 K C -1.963 174.699 176.600 0.103 0.000 0.944 40 K CA 0.836 57.173 56.287 0.082 0.000 0.734 40 K CB -1.816 30.720 32.500 0.060 0.000 1.437 40 K HN 0.438 nan 8.250 nan 0.000 0.454 41 P HA -0.132 nan 4.420 nan 0.000 0.222 41 P C 1.031 178.445 177.300 0.191 0.000 1.147 41 P CA 0.963 64.149 63.100 0.144 0.000 0.790 41 P CB 0.206 31.974 31.700 0.113 0.000 0.780 42 L N -0.942 120.327 121.223 0.077 0.000 2.700 42 L HA 0.208 4.548 4.340 -0.000 0.000 0.234 42 L C 1.251 178.041 176.870 -0.134 0.000 1.156 42 L CA -0.453 54.340 54.840 -0.079 0.000 0.946 42 L CB -0.366 41.594 42.059 -0.166 0.000 1.216 42 L HN -0.087 nan 8.230 nan 0.000 0.493 43 K N 1.387 121.812 120.400 0.041 0.000 2.491 43 K HA 0.075 4.395 4.320 -0.000 0.000 0.279 43 K C 1.181 177.861 176.600 0.133 0.000 1.026 43 K CA 1.142 57.465 56.287 0.060 0.000 1.070 43 K CB 0.248 32.806 32.500 0.096 0.000 0.887 43 K HN 0.282 nan 8.250 nan 0.000 0.481 44 G N 2.181 110.992 108.800 0.018 0.000 2.258 44 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.233 44 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.233 44 G C 0.141 174.813 174.900 -0.380 0.000 1.006 44 G CA 0.032 45.179 45.100 0.080 0.000 0.620 44 G HN 0.978 nan 8.290 nan 0.000 0.511 45 A N 0.399 122.585 122.820 -1.056 0.000 2.477 45 A HA 0.606 4.926 4.320 -0.000 0.000 0.246 45 A C 0.390 177.560 177.584 -0.690 0.000 1.078 45 A CA 0.784 51.901 52.037 -1.534 0.000 0.770 45 A CB 0.238 18.373 19.000 -1.441 0.000 1.011 45 A HN 0.427 nan 8.150 nan 0.000 0.494 46 K N 2.659 122.677 120.400 -0.636 0.000 2.575 46 K HA 0.443 4.763 4.320 -0.000 0.000 0.236 46 K C -1.389 174.854 176.600 -0.595 0.000 0.976 46 K CA 0.150 56.043 56.287 -0.657 0.000 0.985 46 K CB 1.304 33.236 32.500 -0.946 0.000 1.198 46 K HN 0.664 nan 8.250 nan 0.000 0.464 47 I N 2.544 122.986 120.570 -0.213 0.000 2.312 47 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 47 I C 0.072 176.272 176.117 0.138 0.000 1.008 47 I CA -0.656 60.608 61.300 -0.060 0.000 1.226 47 I CB 1.625 39.628 38.000 0.005 0.000 1.371 47 I HN 0.511 nan 8.210 nan 0.000 0.468 48 A N 5.291 128.133 122.820 0.037 0.000 2.276 48 A HA 0.731 5.051 4.320 -0.000 0.000 0.300 48 A C 0.290 177.697 177.584 -0.294 0.000 1.235 48 A CA -0.347 51.695 52.037 0.008 0.000 0.867 48 A CB 0.443 19.454 19.000 0.019 0.000 1.137 48 A HN 0.817 nan 8.150 nan 0.000 0.527 49 G N -0.151 108.254 108.800 -0.659 0.000 2.416 49 G HA2 0.484 4.444 3.960 -0.000 0.000 0.329 49 G HA3 0.484 4.444 3.960 -0.000 0.000 0.329 49 G C -0.842 173.226 174.900 -1.387 0.000 1.173 49 G CA -0.339 43.843 45.100 -1.529 0.000 0.929 49 G HN 1.112 nan 8.290 nan 0.000 0.475 50 C N 4.056 122.804 119.300 -0.921 0.000 2.801 50 C HA 0.790 5.250 4.460 -0.000 0.000 0.296 50 C C -0.754 174.038 174.990 -0.331 0.000 1.054 50 C CA -0.653 58.033 59.018 -0.553 0.000 1.442 50 C CB -1.641 25.892 27.740 -0.345 0.000 1.860 50 C HN 0.732 nan 8.230 nan 0.000 0.459 51 L N 6.187 127.300 121.223 -0.184 0.000 2.565 51 L HA 0.466 4.806 4.340 -0.000 0.000 0.261 51 L C -0.526 176.490 176.870 0.244 0.000 0.932 51 L CA -0.304 54.566 54.840 0.050 0.000 0.878 51 L CB 1.258 43.482 42.059 0.276 0.000 1.333 51 L HN 0.638 nan 8.230 nan 0.000 0.409 52 H N 4.509 123.731 119.070 0.253 0.000 3.199 52 H HA -0.148 4.408 4.556 0.000 0.000 0.267 52 H C 0.197 175.655 175.328 0.216 0.000 0.848 52 H CA 0.458 56.629 56.048 0.204 0.000 1.426 52 H CB 0.235 30.088 29.762 0.153 0.000 1.350 52 H HN 0.437 nan 8.280 nan 0.000 0.527 53 M N 4.696 124.468 119.600 0.287 0.000 3.237 53 M HA 0.052 4.532 4.480 -0.000 0.000 0.266 53 M C 0.008 176.357 176.300 0.081 0.000 1.456 53 M CA -0.276 55.127 55.300 0.170 0.000 1.593 53 M CB -0.726 31.978 32.600 0.173 0.000 1.129 53 M HN 0.641 nan 8.290 nan 0.000 0.547 54 T N -0.131 114.462 114.554 0.066 0.000 2.919 54 T HA 0.428 4.778 4.350 -0.000 0.000 0.282 54 T C 0.864 175.521 174.700 -0.073 0.000 1.020 54 T CA -0.891 61.215 62.100 0.010 0.000 0.994 54 T CB 0.963 69.873 68.868 0.069 0.000 1.180 54 T HN 0.466 nan 8.240 nan 0.000 0.566 55 M N 0.533 120.060 119.600 -0.122 0.000 2.149 55 M HA -0.044 4.436 4.480 -0.000 0.000 0.261 55 M C 2.142 178.411 176.300 -0.052 0.000 1.064 55 M CA 1.792 56.999 55.300 -0.156 0.000 1.102 55 M CB -1.227 31.269 32.600 -0.173 0.000 1.369 55 M HN 0.742 nan 8.290 nan 0.000 0.408 56 Q N -1.211 118.614 119.800 0.040 0.000 2.084 56 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 56 Q C 2.027 178.184 176.000 0.261 0.000 0.978 56 Q CA 2.341 58.241 55.803 0.162 0.000 0.844 56 Q CB -1.000 27.836 28.738 0.164 0.000 0.898 56 Q HN 0.481 nan 8.270 nan 0.000 0.426 57 T N 0.550 115.213 114.554 0.183 0.000 2.867 57 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 57 T C 1.817 176.297 174.700 -0.367 0.000 1.057 57 T CA 1.002 63.028 62.100 -0.125 0.000 1.136 57 T CB -0.365 68.456 68.868 -0.079 0.000 0.874 57 T HN 0.413 nan 8.240 nan 0.000 0.466 58 A N 1.150 123.816 122.820 -0.257 0.000 1.908 58 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 58 A C 2.551 180.000 177.584 -0.225 0.000 1.181 58 A CA 1.528 53.397 52.037 -0.279 0.000 0.627 58 A CB -1.033 17.835 19.000 -0.219 0.000 0.818 58 A HN 0.372 nan 8.150 nan 0.000 0.445 59 V N -0.117 119.722 119.914 -0.126 0.000 2.343 59 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 59 V C 2.478 178.507 176.094 -0.108 0.000 1.051 59 V CA 1.867 64.122 62.300 -0.075 0.000 1.036 59 V CB -0.964 30.864 31.823 0.008 0.000 0.654 59 V HN 0.607 nan 8.190 nan 0.000 0.451 60 L N 0.302 121.428 121.223 -0.163 0.000 1.990 60 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 60 L C 2.224 178.884 176.870 -0.349 0.000 1.072 60 L CA 2.023 56.683 54.840 -0.299 0.000 0.755 60 L CB -0.626 41.012 42.059 -0.702 0.000 0.889 60 L HN 0.219 nan 8.230 nan 0.000 0.432 61 I N -0.341 119.925 120.570 -0.506 0.000 2.127 61 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 61 I C 2.417 178.376 176.117 -0.263 0.000 1.075 61 I CA 1.824 62.820 61.300 -0.507 0.000 1.334 61 I CB -0.445 37.146 38.000 -0.681 0.000 1.040 61 I HN 0.393 nan 8.210 nan 0.000 0.405 62 E N -0.084 119.988 120.200 -0.214 0.000 2.268 62 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 62 E C 2.058 178.602 176.600 -0.093 0.000 0.995 62 E CA 1.393 57.714 56.400 -0.133 0.000 0.836 62 E CB -0.095 29.537 29.700 -0.113 0.000 0.763 62 E HN 0.517 nan 8.360 nan 0.000 0.491 63 T N 1.575 116.070 114.554 -0.097 0.000 2.737 63 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 63 T C 2.001 176.666 174.700 -0.059 0.000 1.038 63 T CA 0.682 62.747 62.100 -0.058 0.000 1.144 63 T CB -0.133 68.708 68.868 -0.045 0.000 0.866 63 T HN 0.091 nan 8.240 nan 0.000 0.434 64 L N 0.768 121.939 121.223 -0.087 0.000 2.012 64 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 64 L C 2.677 179.512 176.870 -0.058 0.000 1.073 64 L CA 0.993 55.789 54.840 -0.072 0.000 0.748 64 L CB -0.837 41.183 42.059 -0.065 0.000 0.891 64 L HN 0.135 nan 8.230 nan 0.000 0.431 65 V N -0.290 119.589 119.914 -0.058 0.000 2.295 65 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 65 V C 2.529 178.606 176.094 -0.028 0.000 1.049 65 V CA 1.885 64.161 62.300 -0.040 0.000 1.024 65 V CB -0.459 31.337 31.823 -0.046 0.000 0.648 65 V HN 0.417 nan 8.190 nan 0.000 0.447 66 E N 0.291 120.474 120.200 -0.028 0.000 2.209 66 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 66 E C 1.615 178.220 176.600 0.007 0.000 0.993 66 E CA 1.177 57.572 56.400 -0.008 0.000 0.819 66 E CB -0.283 29.414 29.700 -0.005 0.000 0.745 66 E HN 0.435 nan 8.360 nan 0.000 0.477 67 L N -1.216 120.007 121.223 0.000 0.000 2.599 67 L HA 0.279 4.619 4.340 -0.000 0.000 0.230 67 L C 1.615 178.485 176.870 0.002 0.000 1.141 67 L CA 1.082 55.930 54.840 0.014 0.000 0.877 67 L CB 0.169 42.224 42.059 -0.006 0.000 1.009 67 L HN 0.337 nan 8.230 nan 0.000 0.447 68 G N -1.964 106.827 108.800 -0.014 0.000 2.205 68 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.180 68 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.180 68 G C 0.454 175.321 174.900 -0.054 0.000 1.004 68 G CA -0.169 44.920 45.100 -0.018 0.000 0.670 68 G HN 0.551 nan 8.290 nan 0.000 0.496 69 A N 0.380 123.153 122.820 -0.078 0.000 2.340 69 A HA 0.669 4.989 4.320 -0.000 0.000 0.268 69 A C 0.333 177.898 177.584 -0.032 0.000 1.100 69 A CA -0.053 51.914 52.037 -0.116 0.000 0.803 69 A CB 0.377 19.299 19.000 -0.130 0.000 1.043 69 A HN 0.413 nan 8.150 nan 0.000 0.488 70 E N 0.414 120.614 120.200 0.000 0.000 2.313 70 E HA 0.460 4.810 4.350 -0.000 0.000 0.276 70 E C -1.076 175.681 176.600 0.260 0.000 1.031 70 E CA -0.277 56.214 56.400 0.151 0.000 0.857 70 E CB 1.426 31.303 29.700 0.295 0.000 1.040 70 E HN 0.331 nan 8.360 nan 0.000 0.408 71 V N 3.703 123.766 119.914 0.249 0.000 2.686 71 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 71 V C -0.513 175.705 176.094 0.207 0.000 1.065 71 V CA -0.819 61.656 62.300 0.292 0.000 0.894 71 V CB 1.995 33.946 31.823 0.213 0.000 1.004 71 V HN 0.627 nan 8.190 nan 0.000 0.424 72 R N 3.307 123.957 120.500 0.250 0.000 2.621 72 R HA 0.532 4.872 4.340 -0.000 0.000 0.292 72 R C -1.608 174.857 176.300 0.276 0.000 0.969 72 R CA -0.559 55.632 56.100 0.151 0.000 0.887 72 R CB 2.659 32.899 30.300 -0.101 0.000 1.180 72 R HN 0.700 nan 8.270 nan 0.000 0.450 73 W N 1.306 122.640 121.300 0.056 0.000 2.950 73 W HA 0.726 5.386 4.660 -0.000 0.000 0.340 73 W C -1.422 175.144 176.519 0.078 0.000 1.139 73 W CA -0.471 56.892 57.345 0.030 0.000 1.188 73 W CB 2.408 31.851 29.460 -0.027 0.000 1.426 73 W HN 0.666 nan 8.180 nan 0.000 0.531 74 A N 2.033 124.789 122.820 -0.107 0.000 2.587 74 A HA 0.534 4.854 4.320 -0.000 0.000 0.293 74 A C -1.019 176.534 177.584 -0.051 0.000 1.087 74 A CA -0.463 51.564 52.037 -0.017 0.000 0.692 74 A CB 1.790 20.694 19.000 -0.160 0.000 1.291 74 A HN 0.375 nan 8.150 nan 0.000 0.407 75 S N -0.757 114.966 115.700 0.038 0.000 2.592 75 S HA 0.276 4.746 4.470 -0.000 0.000 0.271 75 S C 1.073 175.701 174.600 0.045 0.000 1.326 75 S CA 0.054 58.305 58.200 0.083 0.000 1.024 75 S CB 0.257 63.537 63.200 0.133 0.000 0.921 75 S HN 1.698 nan 8.310 nan 0.000 0.527 76 C N 3.341 122.656 119.300 0.024 0.000 2.693 76 C HA 0.519 4.979 4.460 -0.000 0.000 0.286 76 C C 0.381 175.482 174.990 0.185 0.000 1.277 76 C CA -0.934 58.165 59.018 0.135 0.000 1.705 76 C CB -1.998 25.705 27.740 -0.061 0.000 1.879 76 C HN 0.719 nan 8.230 nan 0.000 0.607 77 N N 0.908 119.720 118.700 0.187 0.000 2.371 77 N HA 0.276 5.016 4.740 -0.000 0.000 0.280 77 N C 0.552 176.062 175.510 0.000 0.000 1.084 77 N CA -0.374 52.699 53.050 0.038 0.000 0.892 77 N CB 1.632 40.210 38.487 0.152 0.000 1.653 77 N HN 0.390 nan 8.380 nan 0.000 0.480 78 I N -0.679 119.743 120.570 -0.246 0.000 2.700 78 I HA 0.017 4.187 4.170 -0.000 0.000 0.261 78 I C -0.026 175.853 176.117 -0.397 0.000 1.219 78 I CA 1.242 62.309 61.300 -0.390 0.000 1.463 78 I CB -0.221 37.389 38.000 -0.649 0.000 1.092 78 I HN 0.210 nan 8.210 nan 0.000 0.452 79 F N 0.922 120.888 119.950 0.026 0.000 2.746 79 F HA 0.226 4.753 4.527 0.000 0.000 0.320 79 F C 2.274 178.111 175.800 0.061 0.000 1.097 79 F CA 0.074 58.101 58.000 0.045 0.000 1.195 79 F CB -0.012 39.010 39.000 0.036 0.000 1.056 79 F HN 0.119 nan 8.300 nan 0.000 0.562 80 S N -2.006 113.830 115.700 0.227 0.000 2.503 80 S HA 0.050 4.520 4.470 -0.000 0.000 0.217 80 S C 0.953 175.655 174.600 0.171 0.000 0.999 80 S CA 0.033 58.343 58.200 0.182 0.000 0.914 80 S CB -0.734 62.612 63.200 0.244 0.000 0.782 80 S HN 0.063 nan 8.310 nan 0.000 0.520 81 T N 3.379 118.037 114.554 0.173 0.000 2.928 81 T HA 0.130 4.480 4.350 -0.000 0.000 0.305 81 T C -0.285 174.501 174.700 0.143 0.000 1.035 81 T CA 0.319 62.510 62.100 0.152 0.000 1.145 81 T CB 0.505 69.462 68.868 0.148 0.000 0.963 81 T HN 0.432 nan 8.240 nan 0.000 0.545 82 Q N 2.415 122.273 119.800 0.096 0.000 2.368 82 Q HA 0.167 4.507 4.340 -0.000 0.000 0.256 82 Q C 0.334 176.379 176.000 0.075 0.000 0.980 82 Q CA -0.688 55.167 55.803 0.087 0.000 0.887 82 Q CB 1.131 29.861 28.738 -0.012 0.000 1.221 82 Q HN 0.543 nan 8.270 nan 0.000 0.458 83 D N 1.278 121.781 120.400 0.173 0.000 2.178 83 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 83 D C 1.721 178.080 176.300 0.099 0.000 0.980 83 D CA 1.328 55.425 54.000 0.161 0.000 0.842 83 D CB 0.187 41.109 40.800 0.202 0.000 0.948 83 D HN 0.663 nan 8.370 nan 0.000 0.472 84 H N 0.338 119.292 119.070 -0.193 0.000 2.423 84 H HA 0.162 4.718 4.556 -0.000 0.000 0.297 84 H C 1.845 177.019 175.328 -0.255 0.000 1.075 84 H CA 1.301 57.163 56.048 -0.311 0.000 1.342 84 H CB -0.653 28.611 29.762 -0.831 0.000 1.395 84 H HN 0.048 nan 8.280 nan 0.000 0.530 85 A N 1.905 124.393 122.820 -0.554 0.000 1.873 85 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 85 A C 2.818 180.270 177.584 -0.221 0.000 1.186 85 A CA 2.001 53.793 52.037 -0.409 0.000 0.616 85 A CB -1.112 17.653 19.000 -0.391 0.000 0.823 85 A HN 0.594 nan 8.150 nan 0.000 0.442 86 A N -0.062 122.680 122.820 -0.130 0.000 1.902 86 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 86 A C 2.512 180.029 177.584 -0.113 0.000 1.181 86 A CA 2.207 54.200 52.037 -0.074 0.000 0.623 86 A CB -1.055 17.968 19.000 0.038 0.000 0.818 86 A HN 1.062 nan 8.150 nan 0.000 0.443 87 A N -0.094 122.672 122.820 -0.090 0.000 1.877 87 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 87 A C 2.534 180.025 177.584 -0.156 0.000 1.186 87 A CA 2.253 54.221 52.037 -0.114 0.000 0.620 87 A CB -1.115 17.869 19.000 -0.028 0.000 0.822 87 A HN 1.116 nan 8.150 nan 0.000 0.443 88 A N -0.105 122.629 122.820 -0.142 0.000 1.908 88 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 88 A C 2.031 179.518 177.584 -0.162 0.000 1.181 88 A CA 1.737 53.691 52.037 -0.139 0.000 0.627 88 A CB -0.501 18.411 19.000 -0.148 0.000 0.818 88 A HN 0.420 nan 8.150 nan 0.000 0.445 89 I N -0.168 120.290 120.570 -0.186 0.000 2.252 89 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 89 I C 2.955 178.942 176.117 -0.217 0.000 1.102 89 I CA 1.405 62.590 61.300 -0.193 0.000 1.385 89 I CB -1.623 36.252 38.000 -0.208 0.000 1.064 89 I HN 0.368 nan 8.210 nan 0.000 0.414 90 A N 0.734 123.380 122.820 -0.288 0.000 1.902 90 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 90 A C 2.333 179.629 177.584 -0.480 0.000 1.181 90 A CA 2.054 53.798 52.037 -0.488 0.000 0.623 90 A CB -0.520 18.032 19.000 -0.747 0.000 0.818 90 A HN 0.296 nan 8.150 nan 0.000 0.443 91 K N 0.101 120.297 120.400 -0.340 0.000 2.211 91 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 91 K C 1.976 178.494 176.600 -0.137 0.000 1.050 91 K CA 1.554 57.709 56.287 -0.220 0.000 0.945 91 K CB -0.189 32.225 32.500 -0.144 0.000 0.732 91 K HN 0.391 nan 8.250 nan 0.000 0.451 92 R N -0.669 119.751 120.500 -0.134 0.000 2.276 92 R HA 0.046 4.386 4.340 -0.000 0.000 0.203 92 R C 0.845 177.101 176.300 -0.074 0.000 1.017 92 R CA 1.410 57.456 56.100 -0.091 0.000 1.010 92 R CB -0.134 30.110 30.300 -0.095 0.000 0.900 92 R HN 0.276 nan 8.270 nan 0.000 0.469 93 G N -0.110 108.637 108.800 -0.089 0.000 2.144 93 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 93 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 93 G C -0.094 174.778 174.900 -0.045 0.000 0.988 93 G CA 0.046 45.120 45.100 -0.043 0.000 0.659 93 G HN 0.255 nan 8.290 nan 0.000 0.522 94 I N 2.050 122.571 120.570 -0.083 0.000 2.352 94 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 94 I C -1.971 174.091 176.117 -0.092 0.000 1.036 94 I CA -2.309 58.946 61.300 -0.074 0.000 1.336 94 I CB 1.386 39.331 38.000 -0.091 0.000 1.407 94 I HN -0.151 nan 8.210 nan 0.000 0.497 95 P HA 0.072 nan 4.420 nan 0.000 0.270 95 P C -0.812 176.342 177.300 -0.242 0.000 1.242 95 P CA 0.101 63.109 63.100 -0.153 0.000 0.768 95 P CB 0.709 32.409 31.700 -0.001 0.000 0.820 96 V N 5.733 125.347 119.914 -0.500 0.000 2.638 96 V HA 0.615 4.735 4.120 -0.000 0.000 0.306 96 V C -1.685 174.093 176.094 -0.527 0.000 1.052 96 V CA -0.740 61.386 62.300 -0.290 0.000 0.885 96 V CB 1.099 32.873 31.823 -0.081 0.000 0.999 96 V HN 0.221 nan 8.190 nan 0.000 0.424 97 F N 5.965 126.043 119.950 0.214 0.000 2.564 97 F HA 0.886 5.413 4.527 -0.000 0.000 0.368 97 F C 0.257 176.187 175.800 0.216 0.000 1.127 97 F CA 0.034 58.211 58.000 0.295 0.000 1.170 97 F CB 1.715 40.808 39.000 0.154 0.000 1.397 97 F HN 0.790 nan 8.300 nan 0.000 0.493 98 A N 2.790 125.856 122.820 0.409 0.000 2.565 98 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 98 A C -2.024 175.807 177.584 0.412 0.000 1.062 98 A CA -0.799 51.354 52.037 0.193 0.000 0.723 98 A CB 0.680 19.780 19.000 0.166 0.000 1.282 98 A HN 0.752 nan 8.150 nan 0.000 0.400 99 W N 1.238 122.635 121.300 0.162 0.000 3.137 99 W HA 0.731 5.391 4.660 -0.000 0.000 0.324 99 W C -0.709 175.900 176.519 0.149 0.000 1.253 99 W CA -0.894 56.536 57.345 0.141 0.000 1.183 99 W CB 1.109 30.646 29.460 0.128 0.000 1.424 99 W HN 0.726 nan 8.180 nan 0.000 0.566 100 K N 1.570 122.161 120.400 0.320 0.000 2.368 100 K HA 0.436 4.756 4.320 -0.000 0.000 0.282 100 K C 0.874 177.677 176.600 0.338 0.000 1.035 100 K CA 0.893 57.343 56.287 0.272 0.000 0.973 100 K CB 0.354 33.019 32.500 0.276 0.000 0.957 100 K HN 1.359 nan 8.250 nan 0.000 0.474 101 G N 3.002 111.978 108.800 0.293 0.000 2.204 101 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 101 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 101 G C -0.438 174.547 174.900 0.143 0.000 1.062 101 G CA -0.078 45.205 45.100 0.305 0.000 0.798 101 G HN 0.715 nan 8.290 nan 0.000 0.496 102 E N 0.904 121.007 120.200 -0.161 0.000 2.398 102 E HA 0.409 4.759 4.350 -0.000 0.000 0.263 102 E C 1.376 177.912 176.600 -0.106 0.000 1.046 102 E CA 0.559 56.843 56.400 -0.192 0.000 0.908 102 E CB 0.568 29.998 29.700 -0.450 0.000 0.963 102 E HN 0.496 nan 8.360 nan 0.000 0.431 103 T N -0.327 114.245 114.554 0.031 0.000 2.849 103 T HA 0.081 4.431 4.350 -0.000 0.000 0.284 103 T C 1.001 175.698 174.700 -0.006 0.000 1.004 103 T CA -0.854 61.252 62.100 0.010 0.000 1.021 103 T CB 1.033 69.940 68.868 0.065 0.000 1.013 103 T HN 0.325 nan 8.240 nan 0.000 0.527 104 E N 0.960 121.149 120.200 -0.020 0.000 2.153 104 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 104 E C 1.942 178.596 176.600 0.090 0.000 0.988 104 E CA 1.239 57.641 56.400 0.002 0.000 0.811 104 E CB -0.168 29.515 29.700 -0.028 0.000 0.746 104 E HN 0.741 nan 8.360 nan 0.000 0.466 105 E N 1.118 121.362 120.200 0.073 0.000 2.031 105 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 105 E C 2.012 178.692 176.600 0.134 0.000 0.994 105 E CA 1.059 57.513 56.400 0.090 0.000 0.800 105 E CB -0.255 29.484 29.700 0.065 0.000 0.752 105 E HN 0.328 nan 8.360 nan 0.000 0.447 106 E N -0.510 119.773 120.200 0.138 0.000 2.130 106 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 106 E C 1.872 178.553 176.600 0.135 0.000 0.998 106 E CA 1.173 57.689 56.400 0.193 0.000 0.806 106 E CB -0.273 29.585 29.700 0.265 0.000 0.738 106 E HN 0.317 nan 8.360 nan 0.000 0.459 107 Y N 0.427 120.680 120.300 -0.080 0.000 2.165 107 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 107 Y C 2.209 178.054 175.900 -0.093 0.000 1.155 107 Y CA 1.720 59.738 58.100 -0.136 0.000 1.164 107 Y CB -0.054 38.320 38.460 -0.144 0.000 0.978 107 Y HN 0.015 nan 8.280 nan 0.000 0.513 108 M N -0.998 118.588 119.600 -0.023 0.000 2.254 108 M HA -0.085 4.395 4.480 -0.000 0.000 0.265 108 M C 1.835 178.023 176.300 -0.187 0.000 1.066 108 M CA 1.566 56.757 55.300 -0.183 0.000 1.123 108 M CB -0.852 31.708 32.600 -0.065 0.000 1.388 108 M HN 0.568 nan 8.290 nan 0.000 0.425 109 W N -0.572 120.617 121.300 -0.185 0.000 2.355 109 W HA -0.230 4.430 4.660 -0.000 0.000 0.309 109 W C 2.255 178.642 176.519 -0.220 0.000 1.206 109 W CA 1.722 58.975 57.345 -0.154 0.000 1.284 109 W CB -0.581 28.858 29.460 -0.036 0.000 1.145 109 W HN 0.204 nan 8.180 nan 0.000 0.502 110 C N 0.623 119.957 119.300 0.056 0.000 2.398 110 C HA -0.294 4.166 4.460 -0.000 0.000 0.276 110 C C 2.862 177.605 174.990 -0.410 0.000 1.222 110 C CA 1.661 60.600 59.018 -0.131 0.000 1.746 110 C CB -1.449 26.276 27.740 -0.026 0.000 2.039 110 C HN 0.572 nan 8.230 nan 0.000 0.470 111 M N 0.730 120.045 119.600 -0.475 0.000 2.080 111 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 111 M C 2.219 178.233 176.300 -0.478 0.000 1.068 111 M CA 1.850 56.852 55.300 -0.497 0.000 1.109 111 M CB -0.416 31.827 32.600 -0.595 0.000 1.342 111 M HN 0.345 nan 8.290 nan 0.000 0.405 112 K N -0.166 119.906 120.400 -0.546 0.000 2.152 112 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 112 K C 1.892 178.165 176.600 -0.544 0.000 1.048 112 K CA 1.237 57.240 56.287 -0.474 0.000 0.933 112 K CB -0.159 32.071 32.500 -0.451 0.000 0.721 112 K HN 0.450 nan 8.250 nan 0.000 0.447 113 Q N -0.280 119.020 119.800 -0.833 0.000 2.291 113 Q HA -0.087 4.253 4.340 -0.000 0.000 0.205 113 Q C 1.977 177.550 176.000 -0.712 0.000 0.970 113 Q CA 1.617 56.764 55.803 -1.094 0.000 0.876 113 Q CB -0.428 27.022 28.738 -2.147 0.000 0.935 113 Q HN 0.504 nan 8.270 nan 0.000 0.455 114 T N -3.194 111.106 114.554 -0.423 0.000 3.113 114 T HA 0.115 4.465 4.350 -0.000 0.000 0.256 114 T C 1.418 176.104 174.700 -0.023 0.000 1.131 114 T CA 0.132 62.132 62.100 -0.166 0.000 1.074 114 T CB -0.067 68.732 68.868 -0.114 0.000 0.944 114 T HN 0.150 nan 8.240 nan 0.000 0.516 115 L N 0.637 121.808 121.223 -0.087 0.000 2.700 115 L HA 0.440 4.780 4.340 -0.000 0.000 0.234 115 L C 0.575 177.427 176.870 -0.030 0.000 1.156 115 L CA -0.401 54.446 54.840 0.011 0.000 0.946 115 L CB -0.193 41.854 42.059 -0.019 0.000 1.216 115 L HN 0.382 nan 8.230 nan 0.000 0.493 116 K N -2.306 118.043 120.400 -0.086 0.000 2.522 116 K HA 0.727 5.047 4.320 -0.000 0.000 0.275 116 K C 0.367 176.878 176.600 -0.148 0.000 1.006 116 K CA -0.412 55.799 56.287 -0.127 0.000 0.890 116 K CB 1.681 34.056 32.500 -0.208 0.000 1.475 116 K HN -0.146 nan 8.250 nan 0.000 0.441 117 G N -0.065 108.674 108.800 -0.101 0.000 2.157 117 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 117 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 117 G C -0.416 174.388 174.900 -0.160 0.000 0.979 117 G CA 0.054 45.075 45.100 -0.131 0.000 0.650 117 G HN 0.385 nan 8.290 nan 0.000 0.529 118 F N 1.954 121.899 119.950 -0.009 0.000 2.426 118 F HA 0.523 5.050 4.527 -0.000 0.000 0.309 118 F C 1.726 177.544 175.800 0.029 0.000 1.246 118 F CA 0.315 58.325 58.000 0.016 0.000 1.229 118 F CB 0.372 39.386 39.000 0.023 0.000 1.255 118 F HN 0.298 nan 8.300 nan 0.000 0.558 119 S N 0.167 116.022 115.700 0.258 0.000 2.589 119 S HA 0.377 4.847 4.470 -0.000 0.000 0.265 119 S C 0.596 175.290 174.600 0.158 0.000 1.342 119 S CA -0.437 57.858 58.200 0.158 0.000 1.005 119 S CB 0.511 63.787 63.200 0.127 0.000 0.909 119 S HN 1.503 nan 8.310 nan 0.000 0.555 120 G N 2.120 110.990 108.800 0.117 0.000 2.247 120 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.265 120 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.265 120 G C 0.466 175.448 174.900 0.136 0.000 0.861 120 G CA 1.331 46.495 45.100 0.107 0.000 1.289 120 G HN 1.996 nan 8.290 nan 0.000 0.403 121 D N -1.588 118.907 120.400 0.158 0.000 1.762 121 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 121 D C 1.784 178.285 176.300 0.336 0.000 1.111 121 D CA 2.399 56.544 54.000 0.240 0.000 1.150 121 D CB -1.256 39.666 40.800 0.203 0.000 1.326 121 D HN 2.358 nan 8.370 nan 0.000 0.637 122 G N 0.057 109.019 108.800 0.269 0.000 2.175 122 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 122 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 122 G C -0.058 174.969 174.900 0.212 0.000 0.982 122 G CA 0.502 45.714 45.100 0.187 0.000 0.641 122 G HN 0.576 nan 8.290 nan 0.000 0.527 123 Y N 2.240 122.618 120.300 0.130 0.000 2.323 123 Y HA 0.525 5.075 4.550 -0.000 0.000 0.331 123 Y C -1.431 174.353 175.900 -0.193 0.000 1.092 123 Y CA -2.155 55.972 58.100 0.045 0.000 1.150 123 Y CB 1.483 39.937 38.460 -0.010 0.000 1.200 123 Y HN -0.005 nan 8.280 nan 0.000 0.472 124 P HA 0.036 nan 4.420 nan 0.000 0.272 124 P C -0.475 176.689 177.300 -0.226 0.000 1.240 124 P CA -0.097 62.655 63.100 -0.580 0.000 0.791 124 P CB 1.081 32.621 31.700 -0.266 0.000 0.978 125 N N -0.622 117.939 118.700 -0.232 0.000 2.160 125 N HA 0.178 4.918 4.740 -0.000 0.000 0.226 125 N C -0.175 175.399 175.510 0.107 0.000 1.256 125 N CA 0.016 53.087 53.050 0.035 0.000 0.890 125 N CB 0.299 38.957 38.487 0.284 0.000 1.116 125 N HN 0.160 nan 8.380 nan 0.000 0.517 126 M N 0.898 120.468 119.600 -0.049 0.000 2.413 126 M HA 0.414 4.894 4.480 -0.000 0.000 0.287 126 M C -1.662 174.596 176.300 -0.070 0.000 1.186 126 M CA -0.352 54.937 55.300 -0.017 0.000 0.927 126 M CB 2.355 34.919 32.600 -0.060 0.000 1.715 126 M HN -0.041 nan 8.290 nan 0.000 0.478 127 L N 2.669 123.857 121.223 -0.057 0.000 2.342 127 L HA 0.751 5.091 4.340 -0.000 0.000 0.271 127 L C -0.913 175.893 176.870 -0.106 0.000 1.008 127 L CA -0.846 53.937 54.840 -0.096 0.000 0.818 127 L CB 2.449 44.457 42.059 -0.084 0.000 1.296 127 L HN 0.606 nan 8.230 nan 0.000 0.427 128 L N 2.255 123.373 121.223 -0.174 0.000 2.404 128 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 128 L C -1.645 175.091 176.870 -0.223 0.000 0.980 128 L CA -0.191 54.555 54.840 -0.156 0.000 0.836 128 L CB 1.659 43.655 42.059 -0.105 0.000 1.238 128 L HN 0.545 nan 8.230 nan 0.000 0.408 129 D N 2.555 122.873 120.400 -0.136 0.000 2.619 129 D HA 0.343 4.983 4.640 -0.000 0.000 0.241 129 D C -1.607 174.636 176.300 -0.095 0.000 1.087 129 D CA -0.123 53.794 54.000 -0.138 0.000 0.851 129 D CB 2.500 43.233 40.800 -0.111 0.000 1.474 129 D HN 0.374 nan 8.370 nan 0.000 0.478 130 D N 1.551 121.885 120.400 -0.111 0.000 2.420 130 D HA 0.490 5.130 4.640 -0.000 0.000 0.255 130 D C 0.718 176.877 176.300 -0.235 0.000 1.185 130 D CA -0.101 53.832 54.000 -0.112 0.000 0.904 130 D CB 0.345 41.114 40.800 -0.052 0.000 1.102 130 D HN 0.595 nan 8.370 nan 0.000 0.534 131 G N 1.962 110.528 108.800 -0.390 0.000 2.231 131 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.206 131 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.206 131 G C 1.043 175.808 174.900 -0.226 0.000 0.996 131 G CA 0.348 45.007 45.100 -0.735 0.000 0.645 131 G HN 1.471 nan 8.290 nan 0.000 0.498 132 G N -0.272 108.475 108.800 -0.089 0.000 2.175 132 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 132 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 132 G C 0.738 175.684 174.900 0.076 0.000 0.982 132 G CA 1.079 46.180 45.100 0.002 0.000 0.641 132 G HN 0.589 nan 8.290 nan 0.000 0.527 133 D N -0.115 120.363 120.400 0.131 0.000 2.117 133 D HA 0.011 4.651 4.640 -0.000 0.000 0.198 133 D C 2.463 178.824 176.300 0.103 0.000 0.982 133 D CA 1.220 55.326 54.000 0.176 0.000 0.828 133 D CB -0.130 40.840 40.800 0.284 0.000 0.967 133 D HN 0.409 nan 8.370 nan 0.000 0.464 134 L N 0.774 122.014 121.223 0.028 0.000 2.027 134 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 134 L C 2.175 179.063 176.870 0.031 0.000 1.074 134 L CA 1.732 56.570 54.840 -0.003 0.000 0.745 134 L CB -0.971 41.029 42.059 -0.098 0.000 0.898 134 L HN -0.039 nan 8.230 nan 0.000 0.433 135 T N 0.139 114.693 114.554 0.001 0.000 2.652 135 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 135 T C 1.735 176.440 174.700 0.009 0.000 1.039 135 T CA 1.676 63.769 62.100 -0.010 0.000 1.153 135 T CB -0.428 68.422 68.868 -0.030 0.000 0.863 135 T HN 0.360 nan 8.240 nan 0.000 0.428 136 N N 0.453 119.175 118.700 0.037 0.000 2.069 136 N HA -0.105 4.635 4.740 -0.000 0.000 0.191 136 N C 1.609 177.149 175.510 0.051 0.000 1.031 136 N CA 1.213 54.289 53.050 0.042 0.000 0.852 136 N CB -0.691 37.837 38.487 0.068 0.000 1.018 136 N HN 0.461 nan 8.380 nan 0.000 0.423 137 Y N 1.861 122.148 120.300 -0.021 0.000 2.145 137 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 137 Y C 2.303 178.179 175.900 -0.041 0.000 1.145 137 Y CA 1.180 59.261 58.100 -0.032 0.000 1.148 137 Y CB -0.455 37.977 38.460 -0.047 0.000 0.981 137 Y HN -0.192 nan 8.280 nan 0.000 0.507 138 V N -0.302 119.585 119.914 -0.045 0.000 2.295 138 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 138 V C 2.258 178.269 176.094 -0.139 0.000 1.049 138 V CA 1.875 64.109 62.300 -0.111 0.000 1.024 138 V CB -0.771 31.036 31.823 -0.026 0.000 0.648 138 V HN 0.325 nan 8.190 nan 0.000 0.447 139 L N -0.253 120.915 121.223 -0.091 0.000 2.156 139 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 139 L C 1.887 178.698 176.870 -0.098 0.000 1.095 139 L CA 1.742 56.533 54.840 -0.082 0.000 0.770 139 L CB -0.727 41.299 42.059 -0.054 0.000 0.914 139 L HN 0.335 nan 8.230 nan 0.000 0.439 140 D N -1.344 118.986 120.400 -0.117 0.000 2.379 140 D HA 0.012 4.652 4.640 -0.000 0.000 0.218 140 D C 1.624 177.825 176.300 -0.166 0.000 1.006 140 D CA 0.550 54.485 54.000 -0.109 0.000 0.893 140 D CB 0.384 41.146 40.800 -0.063 0.000 1.019 140 D HN 0.304 nan 8.370 nan 0.000 0.503 141 E N -0.603 119.409 120.200 -0.314 0.000 2.539 141 E HA 0.165 4.515 4.350 -0.000 0.000 0.215 141 E C 0.302 176.624 176.600 -0.464 0.000 0.965 141 E CA 0.085 56.234 56.400 -0.419 0.000 1.019 141 E CB 1.206 30.550 29.700 -0.594 0.000 1.059 141 E HN 0.145 nan 8.360 nan 0.000 0.496 145 L N 0.947 122.197 121.223 0.045 0.000 2.769 145 L HA 0.161 4.501 4.340 -0.000 0.000 0.240 145 L C 0.910 177.755 176.870 -0.043 0.000 1.163 145 L CA -0.143 54.721 54.840 0.039 0.000 0.962 145 L CB 0.054 42.135 42.059 0.036 0.000 1.258 145 L HN 0.423 nan 8.230 nan 0.000 0.513 146 D N 1.581 121.948 120.400 -0.055 0.000 2.221 146 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 146 D C 1.702 177.945 176.300 -0.094 0.000 0.982 146 D CA 1.520 55.477 54.000 -0.071 0.000 0.857 146 D CB 0.262 41.025 40.800 -0.061 0.000 0.934 146 D HN 0.429 nan 8.370 nan 0.000 0.475 147 G N -0.340 108.387 108.800 -0.121 0.000 4.110 147 G HA2 0.067 4.027 3.960 -0.000 0.000 0.292 147 G HA3 0.067 4.027 3.960 -0.000 0.000 0.292 147 G C 1.037 175.789 174.900 -0.246 0.000 1.020 147 G CA -0.350 44.651 45.100 -0.165 0.000 0.808 147 G HN 0.086 nan 8.290 nan 0.000 0.474 148 K N -0.018 120.254 120.400 -0.214 0.000 2.361 148 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 148 K C 0.149 176.601 176.600 -0.248 0.000 1.032 148 K CA 0.088 56.236 56.287 -0.232 0.000 1.048 148 K CB 0.664 33.071 32.500 -0.154 0.000 0.842 148 K HN 0.162 nan 8.250 nan 0.000 0.526 149 I N 1.184 121.621 120.570 -0.221 0.000 2.315 149 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 149 I C 0.377 176.391 176.117 -0.171 0.000 1.006 149 I CA -0.327 60.893 61.300 -0.132 0.000 1.265 149 I CB 0.588 38.548 38.000 -0.066 0.000 1.387 149 I HN 0.069 nan 8.210 nan 0.000 0.475 150 Y N 4.138 124.477 120.300 0.065 0.000 2.497 150 Y HA 0.383 4.933 4.550 -0.000 0.000 0.265 150 Y C 1.422 177.352 175.900 0.050 0.000 1.111 150 Y CA 0.135 58.278 58.100 0.072 0.000 1.288 150 Y CB 0.659 39.206 38.460 0.145 0.000 1.082 150 Y HN 0.665 nan 8.280 nan 0.000 0.536 151 G N -0.868 108.031 108.800 0.165 0.000 2.489 151 G HA2 0.438 4.398 3.960 -0.000 0.000 0.291 151 G HA3 0.438 4.398 3.960 -0.000 0.000 0.291 151 G C -2.283 172.626 174.900 0.016 0.000 1.487 151 G CA -0.546 44.594 45.100 0.066 0.000 0.795 151 G HN -0.127 nan 8.290 nan 0.000 0.513 152 V N 0.181 120.081 119.914 -0.023 0.000 2.789 152 V HA 0.885 5.005 4.120 -0.000 0.000 0.311 152 V C -0.392 175.667 176.094 -0.059 0.000 1.073 152 V CA -0.058 62.215 62.300 -0.046 0.000 0.921 152 V CB 2.231 34.020 31.823 -0.057 0.000 1.009 152 V HN 1.686 nan 8.190 nan 0.000 0.426 153 S N 3.817 119.484 115.700 -0.055 0.000 2.473 153 S HA 0.782 5.252 4.470 -0.000 0.000 0.307 153 S C -0.897 173.679 174.600 -0.040 0.000 1.094 153 S CA -0.644 57.529 58.200 -0.045 0.000 1.070 153 S CB 1.694 64.878 63.200 -0.027 0.000 1.019 153 S HN 0.913 nan 8.310 nan 0.000 0.480 154 E N 1.206 121.383 120.200 -0.039 0.000 2.176 154 E HA 0.393 4.743 4.350 -0.000 0.000 0.267 154 E C 0.376 176.974 176.600 -0.003 0.000 0.893 154 E CA -0.542 55.832 56.400 -0.043 0.000 0.761 154 E CB 1.285 30.938 29.700 -0.078 0.000 1.133 154 E HN 0.574 nan 8.360 nan 0.000 0.409 155 E N 2.203 122.409 120.200 0.010 0.000 2.122 155 E HA 0.033 4.382 4.350 -0.000 0.000 0.190 155 E C -0.018 176.613 176.600 0.051 0.000 0.977 155 E CA 0.711 57.152 56.400 0.068 0.000 0.820 155 E CB 0.407 30.175 29.700 0.113 0.000 0.770 155 E HN 0.507 nan 8.360 nan 0.000 0.462 156 T N -1.198 113.351 114.554 -0.009 0.000 2.924 156 T HA 0.236 4.586 4.350 -0.000 0.000 0.291 156 T C 0.921 175.608 174.700 -0.022 0.000 1.045 156 T CA -0.307 61.784 62.100 -0.014 0.000 1.015 156 T CB 1.551 70.389 68.868 -0.050 0.000 1.103 156 T HN -0.089 nan 8.240 nan 0.000 0.496 157 T N 1.892 116.455 114.554 0.014 0.000 2.699 157 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 157 T C 1.986 176.703 174.700 0.028 0.000 1.036 157 T CA 2.116 64.240 62.100 0.040 0.000 1.147 157 T CB -0.526 68.372 68.868 0.049 0.000 0.862 157 T HN 0.685 nan 8.240 nan 0.000 0.446 158 T N 1.084 115.629 114.554 -0.015 0.000 2.788 158 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 158 T C 2.299 176.986 174.700 -0.023 0.000 1.044 158 T CA 1.269 63.369 62.100 -0.001 0.000 1.139 158 T CB -0.796 68.053 68.868 -0.032 0.000 0.867 158 T HN 0.555 nan 8.240 nan 0.000 0.454 159 G N 0.771 109.498 108.800 -0.122 0.000 2.402 159 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 159 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 159 G C 1.693 176.559 174.900 -0.056 0.000 1.162 159 G CA 0.654 45.695 45.100 -0.098 0.000 0.777 159 G HN 0.423 nan 8.290 nan 0.000 0.539 160 V N 0.937 120.831 119.914 -0.034 0.000 2.343 160 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 160 V C 2.704 178.839 176.094 0.069 0.000 1.051 160 V CA 2.195 64.479 62.300 -0.027 0.000 1.036 160 V CB -0.316 31.546 31.823 0.066 0.000 0.654 160 V HN 0.443 nan 8.190 nan 0.000 0.451 161 K N 0.323 120.802 120.400 0.133 0.000 2.032 161 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 161 K C 1.964 178.639 176.600 0.125 0.000 1.048 161 K CA 1.930 58.323 56.287 0.177 0.000 0.927 161 K CB -0.244 32.333 32.500 0.128 0.000 0.712 161 K HN 0.432 nan 8.250 nan 0.000 0.441 162 N N 1.158 119.900 118.700 0.070 0.000 2.223 162 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 162 N C 1.910 177.418 175.510 -0.003 0.000 1.016 162 N CA 0.909 53.987 53.050 0.047 0.000 0.863 162 N CB -0.190 38.331 38.487 0.057 0.000 0.983 162 N HN 0.247 nan 8.380 nan 0.000 0.429 163 L N -0.492 120.685 121.223 -0.077 0.000 2.056 163 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 163 L C 1.925 178.682 176.870 -0.189 0.000 1.078 163 L CA 1.080 55.807 54.840 -0.189 0.000 0.749 163 L CB -0.461 41.384 42.059 -0.356 0.000 0.901 163 L HN 0.109 nan 8.230 nan 0.000 0.433 164 Y N 0.197 120.482 120.300 -0.024 0.000 2.242 164 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 164 Y C 2.553 178.446 175.900 -0.012 0.000 1.137 164 Y CA 1.028 59.114 58.100 -0.023 0.000 1.181 164 Y CB -0.373 38.081 38.460 -0.010 0.000 0.989 164 Y HN 0.039 nan 8.280 nan 0.000 0.527 165 K N -0.021 120.457 120.400 0.129 0.000 2.026 165 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 165 K C 2.277 178.901 176.600 0.040 0.000 1.048 165 K CA 1.503 57.835 56.287 0.075 0.000 0.929 165 K CB -0.179 32.359 32.500 0.062 0.000 0.713 165 K HN 0.169 nan 8.250 nan 0.000 0.439 166 R N 1.064 121.574 120.500 0.017 0.000 2.080 166 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 166 R C 2.317 178.614 176.300 -0.006 0.000 1.137 166 R CA 1.368 57.466 56.100 -0.004 0.000 0.943 166 R CB -0.420 29.865 30.300 -0.025 0.000 0.846 166 R HN 0.104 nan 8.270 nan 0.000 0.431 167 L N 1.414 122.631 121.223 -0.011 0.000 1.990 167 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 167 L C 2.287 179.168 176.870 0.017 0.000 1.072 167 L CA 1.996 56.834 54.840 -0.005 0.000 0.755 167 L CB -0.646 41.415 42.059 0.003 0.000 0.889 167 L HN 0.324 nan 8.230 nan 0.000 0.432 168 Q N -1.097 118.727 119.800 0.040 0.000 2.224 168 Q HA -0.196 4.144 4.340 -0.000 0.000 0.203 168 Q C 2.168 178.180 176.000 0.020 0.000 0.970 168 Q CA 1.235 57.059 55.803 0.035 0.000 0.865 168 Q CB -0.004 28.762 28.738 0.047 0.000 0.922 168 Q HN 0.409 nan 8.270 nan 0.000 0.445 169 R N -1.123 119.386 120.500 0.016 0.000 2.313 169 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 169 R C 0.582 176.883 176.300 0.002 0.000 0.958 169 R CA 0.657 56.762 56.100 0.008 0.000 1.047 169 R CB 0.190 30.494 30.300 0.007 0.000 0.955 169 R HN 0.357 nan 8.270 nan 0.000 0.481 170 G N 0.971 109.772 108.800 0.001 0.000 2.176 170 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 170 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 170 G C 0.387 175.281 174.900 -0.010 0.000 1.024 170 G CA 0.580 45.677 45.100 -0.004 0.000 0.755 170 G HN 0.389 nan 8.290 nan 0.000 0.507 171 K N -1.123 119.269 120.400 -0.012 0.000 2.438 171 K HA 0.374 4.694 4.320 -0.000 0.000 0.205 171 K C 0.257 176.841 176.600 -0.026 0.000 1.033 171 K CA -0.517 55.759 56.287 -0.018 0.000 1.089 171 K CB 0.589 33.079 32.500 -0.016 0.000 0.857 171 K HN 0.242 nan 8.250 nan 0.000 0.522 172 L N 1.479 122.685 121.223 -0.029 0.000 2.264 172 L HA 0.179 4.519 4.340 -0.000 0.000 0.289 172 L C 0.744 177.597 176.870 -0.028 0.000 1.044 172 L CA 0.512 55.329 54.840 -0.038 0.000 0.807 172 L CB 1.177 43.204 42.059 -0.053 0.000 1.192 172 L HN 0.127 nan 8.230 nan 0.000 0.425 173 T N 2.318 116.855 114.554 -0.029 0.000 3.040 173 T HA 0.340 4.690 4.350 -0.000 0.000 0.266 173 T C 0.317 175.005 174.700 -0.020 0.000 1.005 173 T CA 0.095 62.179 62.100 -0.026 0.000 0.906 173 T CB -0.499 68.347 68.868 -0.036 0.000 1.082 173 T HN 0.461 nan 8.240 nan 0.000 0.531 174 I N -1.377 119.185 120.570 -0.014 0.000 2.730 174 I HA 0.698 4.868 4.170 -0.000 0.000 0.298 174 I C -3.085 173.052 176.117 0.034 0.000 1.089 174 I CA -3.284 58.019 61.300 0.004 0.000 1.041 174 I CB 2.317 40.308 38.000 -0.016 0.000 1.235 174 I HN -0.324 nan 8.210 nan 0.000 0.423 175 P HA 0.202 nan 4.420 nan 0.000 0.271 175 P C -0.846 176.490 177.300 0.060 0.000 1.216 175 P CA 0.020 63.219 63.100 0.166 0.000 0.776 175 P CB 1.232 33.053 31.700 0.202 0.000 0.881 176 A N 3.875 126.726 122.820 0.052 0.000 2.330 176 A HA 0.627 4.947 4.320 -0.000 0.000 0.313 176 A C -0.475 177.082 177.584 -0.045 0.000 1.124 176 A CA -0.745 51.260 52.037 -0.053 0.000 0.774 176 A CB 0.875 19.791 19.000 -0.141 0.000 1.198 176 A HN 0.506 nan 8.150 nan 0.000 0.465 177 M N 2.872 122.424 119.600 -0.080 0.000 2.113 177 M HA 0.279 4.759 4.480 -0.000 0.000 0.352 177 M C -0.104 176.147 176.300 -0.081 0.000 1.170 177 M CA -0.430 54.825 55.300 -0.076 0.000 1.053 177 M CB 0.578 33.122 32.600 -0.093 0.000 1.601 177 M HN 0.673 nan 8.290 nan 0.000 0.459 178 N N 4.536 123.167 118.700 -0.115 0.000 2.508 178 N HA 0.096 4.836 4.740 -0.000 0.000 0.253 178 N C 0.174 175.732 175.510 0.080 0.000 1.145 178 N CA 0.020 53.030 53.050 -0.066 0.000 0.973 178 N CB 0.358 38.744 38.487 -0.169 0.000 1.305 178 N HN 0.638 nan 8.380 nan 0.000 0.506 179 V N 3.393 123.347 119.914 0.067 0.000 2.649 179 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 179 V C 2.121 178.286 176.094 0.119 0.000 1.054 179 V CA 1.037 63.397 62.300 0.099 0.000 1.073 179 V CB -0.731 31.143 31.823 0.084 0.000 0.699 179 V HN 0.636 nan 8.190 nan 0.000 0.463 180 N N 0.915 119.679 118.700 0.107 0.000 2.094 180 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 180 N C 1.190 176.783 175.510 0.138 0.000 1.023 180 N CA 1.752 54.868 53.050 0.110 0.000 0.857 180 N CB -0.107 38.436 38.487 0.094 0.000 1.013 180 N HN 0.392 nan 8.380 nan 0.000 0.426 181 D N -0.360 120.165 120.400 0.209 0.000 2.336 181 D HA 0.097 4.737 4.640 -0.000 0.000 0.228 181 D C -0.304 176.122 176.300 0.211 0.000 1.120 181 D CA 0.127 54.269 54.000 0.237 0.000 0.839 181 D CB 0.005 41.040 40.800 0.391 0.000 0.932 181 D HN 0.116 nan 8.370 nan 0.000 0.509 182 S N -0.008 115.803 115.700 0.185 0.000 2.560 182 S HA 0.028 4.498 4.470 -0.000 0.000 0.284 182 S C 1.927 176.571 174.600 0.073 0.000 1.327 182 S CA -0.548 57.726 58.200 0.125 0.000 1.055 182 S CB 1.916 65.176 63.200 0.101 0.000 0.868 182 S HN -0.046 nan 8.310 nan 0.000 0.506 183 V N 3.043 122.967 119.914 0.017 0.000 2.407 183 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 183 V C 2.531 178.684 176.094 0.099 0.000 1.055 183 V CA 2.145 64.426 62.300 -0.032 0.000 1.049 183 V CB -1.411 30.213 31.823 -0.332 0.000 0.662 183 V HN 1.071 nan 8.190 nan 0.000 0.455 184 T N -2.847 111.720 114.554 0.022 0.000 3.163 184 T HA -0.057 4.293 4.350 -0.000 0.000 0.260 184 T C 1.581 176.288 174.700 0.011 0.000 1.156 184 T CA 0.787 62.831 62.100 -0.093 0.000 1.072 184 T CB 0.123 68.813 68.868 -0.296 0.000 0.937 184 T HN 0.307 nan 8.240 nan 0.000 0.528 185 K N 1.787 122.242 120.400 0.093 0.000 2.230 185 K HA 0.115 4.435 4.320 -0.000 0.000 0.219 185 K C 2.681 179.347 176.600 0.110 0.000 1.033 185 K CA 1.304 57.642 56.287 0.084 0.000 0.937 185 K CB -0.528 32.016 32.500 0.072 0.000 1.018 185 K HN 0.402 nan 8.250 nan 0.000 0.463 186 S N 1.521 117.269 115.700 0.080 0.000 2.383 186 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 186 S C 1.544 176.111 174.600 -0.055 0.000 1.030 186 S CA 1.038 59.252 58.200 0.024 0.000 1.002 186 S CB -0.176 63.041 63.200 0.029 0.000 0.829 186 S HN 0.141 nan 8.310 nan 0.000 0.467 187 K N 0.194 120.561 120.400 -0.056 0.000 2.444 187 K HA 0.366 4.686 4.320 -0.000 0.000 0.193 187 K C 0.436 176.619 176.600 -0.695 0.000 1.024 187 K CA 0.201 56.293 56.287 -0.326 0.000 1.077 187 K CB -0.339 31.969 32.500 -0.319 0.000 0.833 187 K HN 0.571 nan 8.250 nan 0.000 0.517 188 F N -0.480 119.364 119.950 -0.178 0.000 2.423 188 F HA 0.052 4.579 4.527 -0.000 0.000 0.269 188 F C 2.067 177.799 175.800 -0.115 0.000 0.880 188 F CA -0.126 57.828 58.000 -0.076 0.000 1.134 188 F CB -0.277 38.734 39.000 0.019 0.000 1.143 188 F HN -0.077 nan 8.300 nan 0.000 0.802 189 D N 1.001 121.458 120.400 0.095 0.000 2.108 189 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 189 D C 1.470 177.712 176.300 -0.095 0.000 0.995 189 D CA 2.050 56.043 54.000 -0.013 0.000 0.834 189 D CB -0.545 40.295 40.800 0.067 0.000 0.967 189 D HN 0.314 nan 8.370 nan 0.000 0.446 190 N N -0.292 118.386 118.700 -0.037 0.000 2.104 190 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 190 N C 1.931 177.351 175.510 -0.149 0.000 1.024 190 N CA 0.765 53.793 53.050 -0.038 0.000 0.853 190 N CB 0.083 38.549 38.487 -0.036 0.000 1.008 190 N HN 0.196 nan 8.380 nan 0.000 0.424 191 L N 0.065 121.120 121.223 -0.281 0.000 2.051 191 L HA -0.018 4.322 4.340 -0.000 0.000 0.202 191 L C 1.731 178.392 176.870 -0.349 0.000 1.097 191 L CA 1.323 55.919 54.840 -0.408 0.000 0.762 191 L CB -0.761 40.889 42.059 -0.680 0.000 0.913 191 L HN 0.004 nan 8.230 nan 0.000 0.447 192 Y N 0.194 120.393 120.300 -0.167 0.000 2.293 192 Y HA 0.075 4.625 4.550 -0.000 0.000 0.291 192 Y C 2.441 178.214 175.900 -0.211 0.000 1.137 192 Y CA 0.752 58.767 58.100 -0.142 0.000 1.202 192 Y CB -1.574 36.846 38.460 -0.067 0.000 0.990 192 Y HN 0.282 nan 8.280 nan 0.000 0.537 193 G N -0.732 107.901 108.800 -0.279 0.000 2.433 193 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 193 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 193 G C 1.740 176.288 174.900 -0.586 0.000 1.186 193 G CA 1.344 45.960 45.100 -0.807 0.000 0.779 193 G HN 0.469 nan 8.290 nan 0.000 0.543 194 C N -0.111 118.974 119.300 -0.359 0.000 2.425 194 C HA 0.045 4.505 4.460 -0.000 0.000 0.277 194 C C 2.806 177.786 174.990 -0.017 0.000 1.280 194 C CA 0.815 59.827 59.018 -0.009 0.000 1.744 194 C CB -0.898 26.855 27.740 0.023 0.000 1.989 194 C HN 0.561 nan 8.230 nan 0.000 0.491 195 R N 0.949 121.419 120.500 -0.050 0.000 2.127 195 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 195 R C 1.860 178.146 176.300 -0.023 0.000 1.134 195 R CA 1.642 57.726 56.100 -0.027 0.000 0.975 195 R CB -0.130 30.174 30.300 0.006 0.000 0.865 195 R HN 0.641 nan 8.270 nan 0.000 0.447 196 E N -1.005 119.192 120.200 -0.005 0.000 2.201 196 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 196 E C 1.793 178.434 176.600 0.069 0.000 0.957 196 E CA 0.950 57.363 56.400 0.023 0.000 0.858 196 E CB 0.430 30.148 29.700 0.030 0.000 0.816 196 E HN 0.393 nan 8.360 nan 0.000 0.475 197 S N 0.750 116.512 115.700 0.104 0.000 2.478 197 S HA -0.034 4.436 4.470 -0.000 0.000 0.222 197 S C 2.010 176.678 174.600 0.113 0.000 1.008 197 S CA 0.027 58.315 58.200 0.146 0.000 0.928 197 S CB -0.032 63.327 63.200 0.265 0.000 0.781 197 S HN 0.130 nan 8.310 nan 0.000 0.518 198 L N 1.973 123.255 121.223 0.098 0.000 2.017 198 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 198 L C 2.336 179.261 176.870 0.092 0.000 1.073 198 L CA 1.609 56.499 54.840 0.083 0.000 0.745 198 L CB -0.667 41.432 42.059 0.066 0.000 0.894 198 L HN 0.210 nan 8.230 nan 0.000 0.432 199 V N -0.305 119.673 119.914 0.106 0.000 2.591 199 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 199 V C 2.281 178.464 176.094 0.149 0.000 1.053 199 V CA 1.567 63.960 62.300 0.155 0.000 1.068 199 V CB -0.580 31.387 31.823 0.240 0.000 0.689 199 V HN 0.501 nan 8.190 nan 0.000 0.462 200 D N 0.832 121.311 120.400 0.131 0.000 2.104 200 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 200 D C 2.206 178.556 176.300 0.083 0.000 0.994 200 D CA 1.751 55.816 54.000 0.108 0.000 0.830 200 D CB -0.498 40.364 40.800 0.103 0.000 0.959 200 D HN 0.362 nan 8.370 nan 0.000 0.452 201 G N 0.658 109.504 108.800 0.077 0.000 2.459 201 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 201 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 201 G C 1.949 176.884 174.900 0.058 0.000 1.183 201 G CA 0.961 46.097 45.100 0.059 0.000 0.776 201 G HN 0.380 nan 8.290 nan 0.000 0.552 202 I N 0.295 120.908 120.570 0.072 0.000 2.163 202 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 202 I C 2.872 179.023 176.117 0.056 0.000 1.085 202 I CA 1.371 62.713 61.300 0.070 0.000 1.347 202 I CB -0.182 37.869 38.000 0.085 0.000 1.044 202 I HN 0.139 nan 8.210 nan 0.000 0.408 203 K N 0.356 120.792 120.400 0.060 0.000 2.062 203 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 203 K C 2.289 178.906 176.600 0.030 0.000 1.051 203 K CA 0.982 57.292 56.287 0.038 0.000 0.941 203 K CB -0.092 32.432 32.500 0.040 0.000 0.719 203 K HN 0.255 nan 8.250 nan 0.000 0.440 204 R N 0.350 120.873 120.500 0.039 0.000 2.096 204 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 204 R C 2.314 178.627 176.300 0.022 0.000 1.127 204 R CA 1.220 57.340 56.100 0.032 0.000 0.968 204 R CB -0.228 30.096 30.300 0.041 0.000 0.861 204 R HN 0.163 nan 8.270 nan 0.000 0.440 205 A N 0.193 123.027 122.820 0.023 0.000 1.897 205 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 205 A C 2.083 179.674 177.584 0.013 0.000 1.181 205 A CA 1.985 54.030 52.037 0.014 0.000 0.620 205 A CB -0.288 18.724 19.000 0.019 0.000 0.821 205 A HN 0.478 nan 8.150 nan 0.000 0.443 206 T N -6.315 108.251 114.554 0.019 0.000 2.966 206 T HA 0.161 4.511 4.350 -0.000 0.000 0.254 206 T C 0.184 174.888 174.700 0.006 0.000 0.961 206 T CA 0.760 62.870 62.100 0.016 0.000 0.915 206 T CB 0.120 69.007 68.868 0.032 0.000 1.186 206 T HN 0.313 nan 8.240 nan 0.000 0.505 207 D N 0.928 121.330 120.400 0.003 0.000 2.882 207 D HA -0.130 4.510 4.640 -0.000 0.000 0.229 207 D C 0.167 176.454 176.300 -0.021 0.000 1.167 207 D CA 0.470 54.463 54.000 -0.012 0.000 0.759 207 D CB -1.692 39.098 40.800 -0.016 0.000 1.088 207 D HN 0.504 nan 8.370 nan 0.000 0.425 208 V N 0.534 120.442 119.914 -0.009 0.000 2.811 208 V HA 0.123 4.243 4.120 -0.000 0.000 0.302 208 V C 0.796 176.866 176.094 -0.040 0.000 1.063 208 V CA -0.240 62.052 62.300 -0.013 0.000 1.088 208 V CB 1.384 33.215 31.823 0.014 0.000 0.982 208 V HN 0.221 nan 8.190 nan 0.000 0.485 209 M N 6.479 126.044 119.600 -0.057 0.000 2.200 209 M HA 0.256 4.736 4.480 -0.000 0.000 0.355 209 M C 0.437 176.696 176.300 -0.068 0.000 1.283 209 M CA -0.021 55.228 55.300 -0.085 0.000 1.124 209 M CB 0.707 33.255 32.600 -0.087 0.000 1.625 209 M HN 0.604 nan 8.290 nan 0.000 0.463 210 I N 3.301 123.835 120.570 -0.060 0.000 2.400 210 I HA 0.096 4.266 4.170 -0.000 0.000 0.248 210 I C 1.222 177.344 176.117 0.009 0.000 1.109 210 I CA 0.495 61.804 61.300 0.016 0.000 1.425 210 I CB -1.694 36.390 38.000 0.140 0.000 1.094 210 I HN 0.790 nan 8.210 nan 0.000 0.425 211 A N 0.813 123.628 122.820 -0.008 0.000 2.567 211 A HA 0.338 4.658 4.320 -0.000 0.000 0.240 211 A C 1.557 179.120 177.584 -0.036 0.000 1.053 211 A CA 0.980 53.019 52.037 0.002 0.000 0.755 211 A CB -0.533 18.461 19.000 -0.009 0.000 0.978 211 A HN 0.827 nan 8.150 nan 0.000 0.507 212 G N 1.590 110.378 108.800 -0.021 0.000 2.225 212 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 212 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 212 G C 0.418 175.264 174.900 -0.089 0.000 0.988 212 G CA 0.661 45.734 45.100 -0.046 0.000 0.625 212 G HN 0.776 nan 8.290 nan 0.000 0.527 213 K N 1.090 121.419 120.400 -0.118 0.000 2.107 213 K HA 0.584 4.904 4.320 -0.000 0.000 0.251 213 K C 0.241 176.885 176.600 0.072 0.000 1.012 213 K CA -0.067 56.108 56.287 -0.188 0.000 0.920 213 K CB 0.581 32.979 32.500 -0.170 0.000 1.033 213 K HN 0.140 nan 8.250 nan 0.000 0.478 214 T N 1.094 115.850 114.554 0.338 0.000 2.744 214 T HA 0.518 4.868 4.350 -0.000 0.000 0.291 214 T C -0.384 174.338 174.700 0.036 0.000 0.957 214 T CA -0.585 61.607 62.100 0.154 0.000 1.002 214 T CB 1.023 69.946 68.868 0.091 0.000 0.919 214 T HN 0.524 nan 8.240 nan 0.000 0.468 215 A N 1.853 124.655 122.820 -0.032 0.000 2.342 215 A HA 0.627 4.947 4.320 -0.000 0.000 0.323 215 A C -0.141 177.343 177.584 -0.166 0.000 1.125 215 A CA -0.736 51.235 52.037 -0.110 0.000 0.785 215 A CB 0.950 19.929 19.000 -0.035 0.000 1.221 215 A HN 0.931 nan 8.150 nan 0.000 0.463 216 C N 3.469 122.597 119.300 -0.286 0.000 2.251 216 C HA 0.642 5.102 4.460 -0.000 0.000 0.323 216 C C -0.340 174.591 174.990 -0.098 0.000 1.241 216 C CA -0.228 58.659 59.018 -0.218 0.000 1.601 216 C CB -0.870 26.674 27.740 -0.327 0.000 2.251 216 C HN 0.628 nan 8.230 nan 0.000 0.488 217 V N 6.997 126.867 119.914 -0.073 0.000 2.350 217 V HA 0.272 4.392 4.120 -0.000 0.000 0.276 217 V C 0.214 176.300 176.094 -0.013 0.000 1.028 217 V CA -0.364 61.916 62.300 -0.035 0.000 0.860 217 V CB 0.759 32.545 31.823 -0.063 0.000 0.990 217 V HN 1.005 nan 8.190 nan 0.000 0.453 218 C N 4.875 124.187 119.300 0.020 0.000 2.303 218 C HA 0.797 5.257 4.460 -0.000 0.000 0.341 218 C C 0.943 175.954 174.990 0.036 0.000 1.244 218 C CA -0.133 58.901 59.018 0.026 0.000 1.765 218 C CB -0.799 26.962 27.740 0.035 0.000 2.379 218 C HN 1.318 nan 8.230 nan 0.000 0.530 219 G N 2.453 111.279 108.800 0.045 0.000 2.784 219 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 219 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 219 G C -1.177 173.791 174.900 0.113 0.000 1.156 219 G CA -0.632 44.505 45.100 0.062 0.000 0.757 219 G HN 0.812 nan 8.290 nan 0.000 0.642 220 Y N 2.229 122.501 120.300 -0.047 0.000 2.614 220 Y HA 0.519 5.069 4.550 -0.000 0.000 0.296 220 Y C 1.208 177.083 175.900 -0.042 0.000 0.942 220 Y CA 0.420 58.483 58.100 -0.062 0.000 1.111 220 Y CB 0.091 38.512 38.460 -0.066 0.000 1.182 220 Y HN 1.006 nan 8.280 nan 0.000 0.624 221 G N 0.102 108.835 108.800 -0.112 0.000 2.504 221 G HA2 0.000 3.960 3.960 -0.000 0.000 0.257 221 G HA3 0.000 3.960 3.960 -0.000 0.000 0.257 221 G C 0.597 175.350 174.900 -0.246 0.000 1.451 221 G CA 0.158 45.175 45.100 -0.137 0.000 1.059 221 G HN 0.255 nan 8.290 nan 0.000 0.550 222 D N -1.009 119.284 120.400 -0.177 0.000 2.117 222 D HA -0.121 4.518 4.640 -0.000 0.000 0.197 222 D C 2.757 178.931 176.300 -0.209 0.000 0.987 222 D CA 0.900 54.771 54.000 -0.215 0.000 0.829 222 D CB -0.369 40.333 40.800 -0.164 0.000 0.961 222 D HN 0.058 nan 8.370 nan 0.000 0.460 223 V N 1.092 120.927 119.914 -0.130 0.000 2.295 223 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 223 V C 2.583 178.606 176.094 -0.118 0.000 1.049 223 V CA 2.095 64.342 62.300 -0.088 0.000 1.024 223 V CB -1.035 30.778 31.823 -0.017 0.000 0.648 223 V HN 0.241 nan 8.190 nan 0.000 0.447 224 G N -0.712 108.003 108.800 -0.141 0.000 2.422 224 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 224 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 224 G C 1.645 176.395 174.900 -0.251 0.000 1.140 224 G CA 0.620 45.644 45.100 -0.127 0.000 0.775 224 G HN 0.458 nan 8.290 nan 0.000 0.545 225 K N 0.080 120.158 120.400 -0.536 0.000 2.044 225 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 225 K C 2.729 179.191 176.600 -0.231 0.000 1.049 225 K CA 1.227 57.144 56.287 -0.617 0.000 0.927 225 K CB -0.392 31.724 32.500 -0.639 0.000 0.713 225 K HN 0.276 nan 8.250 nan 0.000 0.443 226 G N 0.609 109.287 108.800 -0.203 0.000 2.402 226 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 226 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 226 G C 1.643 176.506 174.900 -0.063 0.000 1.162 226 G CA 0.905 45.932 45.100 -0.121 0.000 0.777 226 G HN 0.322 nan 8.290 nan 0.000 0.539 227 C N 0.977 120.241 119.300 -0.060 0.000 2.432 227 C HA 0.148 4.608 4.460 -0.000 0.000 0.277 227 C C 3.553 178.532 174.990 -0.019 0.000 1.249 227 C CA 0.917 59.921 59.018 -0.024 0.000 1.725 227 C CB -0.991 26.740 27.740 -0.014 0.000 2.028 227 C HN 0.567 nan 8.230 nan 0.000 0.477 228 A N 0.721 123.516 122.820 -0.041 0.000 1.892 228 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 228 A C 2.378 180.018 177.584 0.094 0.000 1.188 228 A CA 2.452 54.449 52.037 -0.067 0.000 0.631 228 A CB -1.058 17.785 19.000 -0.262 0.000 0.822 228 A HN 0.619 nan 8.150 nan 0.000 0.447 229 A N -0.317 122.570 122.820 0.112 0.000 1.908 229 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 229 A C 2.521 180.117 177.584 0.020 0.000 1.181 229 A CA 2.302 54.410 52.037 0.120 0.000 0.627 229 A CB -1.041 18.002 19.000 0.073 0.000 0.818 229 A HN 1.121 nan 8.150 nan 0.000 0.445 230 A N -0.394 122.409 122.820 -0.028 0.000 1.877 230 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 230 A C 2.194 179.700 177.584 -0.131 0.000 1.186 230 A CA 1.518 53.480 52.037 -0.124 0.000 0.620 230 A CB -0.576 18.376 19.000 -0.080 0.000 0.822 230 A HN 0.466 nan 8.150 nan 0.000 0.443 231 L N -1.051 120.172 121.223 -0.001 0.000 2.072 231 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 231 L C 2.785 179.710 176.870 0.092 0.000 1.079 231 L CA 1.530 56.414 54.840 0.072 0.000 0.752 231 L CB -0.471 41.631 42.059 0.072 0.000 0.906 231 L HN 0.487 nan 8.230 nan 0.000 0.436 232 R N 0.673 121.234 120.500 0.102 0.000 2.105 232 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 232 R C 2.166 178.502 176.300 0.061 0.000 1.135 232 R CA 1.623 57.794 56.100 0.118 0.000 0.967 232 R CB -0.576 29.838 30.300 0.190 0.000 0.861 232 R HN 0.367 nan 8.270 nan 0.000 0.442 233 G N -0.096 108.697 108.800 -0.012 0.000 2.462 233 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 233 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 233 G C 0.823 175.724 174.900 0.002 0.000 1.121 233 G CA 0.381 45.433 45.100 -0.079 0.000 0.758 233 G HN 0.312 nan 8.290 nan 0.000 0.559 234 F N 0.449 120.417 119.950 0.030 0.000 2.727 234 F HA 0.375 4.902 4.527 0.000 0.000 0.302 234 F C 1.899 177.706 175.800 0.012 0.000 1.097 234 F CA -0.524 57.487 58.000 0.018 0.000 1.330 234 F CB 0.273 39.283 39.000 0.017 0.000 1.084 234 F HN 0.260 nan 8.300 nan 0.000 0.578 235 G N 0.074 108.984 108.800 0.183 0.000 2.144 235 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.218 235 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.218 235 G C 0.426 175.376 174.900 0.083 0.000 0.988 235 G CA -0.153 45.011 45.100 0.106 0.000 0.659 235 G HN 0.604 nan 8.290 nan 0.000 0.522 236 A N -0.161 122.720 122.820 0.102 0.000 2.386 236 A HA 0.706 5.026 4.320 -0.000 0.000 0.248 236 A C 0.752 178.382 177.584 0.077 0.000 1.082 236 A CA 0.509 52.592 52.037 0.077 0.000 0.789 236 A CB 0.324 19.376 19.000 0.086 0.000 1.025 236 A HN 0.877 nan 8.150 nan 0.000 0.490 237 R N 1.989 122.528 120.500 0.065 0.000 2.198 237 R HA 0.470 4.810 4.340 -0.000 0.000 0.339 237 R C -1.447 174.899 176.300 0.076 0.000 1.020 237 R CA -0.265 55.877 56.100 0.070 0.000 0.864 237 R CB 0.360 30.691 30.300 0.052 0.000 1.105 237 R HN 0.455 nan 8.270 nan 0.000 0.463 238 V N 6.322 126.315 119.914 0.131 0.000 2.439 238 V HA 0.273 4.393 4.120 -0.000 0.000 0.282 238 V C 0.152 176.303 176.094 0.095 0.000 1.039 238 V CA -0.607 61.754 62.300 0.102 0.000 0.913 238 V CB 1.404 33.308 31.823 0.134 0.000 0.983 238 V HN 0.623 nan 8.190 nan 0.000 0.460 239 V N 3.872 123.778 119.914 -0.013 0.000 2.667 239 V HA 0.866 4.986 4.120 -0.000 0.000 0.308 239 V C -0.488 175.545 176.094 -0.103 0.000 1.048 239 V CA -0.575 61.703 62.300 -0.036 0.000 0.928 239 V CB 1.871 33.669 31.823 -0.040 0.000 1.004 239 V HN 0.479 nan 8.190 nan 0.000 0.444 240 V N 3.206 123.052 119.914 -0.113 0.000 2.680 240 V HA 0.763 4.883 4.120 -0.000 0.000 0.309 240 V C 0.310 176.356 176.094 -0.081 0.000 1.052 240 V CA 0.204 62.420 62.300 -0.140 0.000 0.908 240 V CB 2.205 33.865 31.823 -0.271 0.000 1.001 240 V HN 1.273 nan 8.190 nan 0.000 0.431 241 T N 0.749 115.275 114.554 -0.046 0.000 2.885 241 T HA 0.841 5.191 4.350 -0.000 0.000 0.285 241 T C -0.870 173.828 174.700 -0.002 0.000 1.019 241 T CA -0.578 61.507 62.100 -0.026 0.000 1.010 241 T CB 2.393 71.249 68.868 -0.019 0.000 1.022 241 T HN 0.617 nan 8.240 nan 0.000 0.466 242 E N 0.673 120.874 120.200 0.001 0.000 2.407 242 E HA 0.335 4.685 4.350 -0.000 0.000 0.279 242 E C 0.505 177.114 176.600 0.014 0.000 1.012 242 E CA -0.573 55.839 56.400 0.020 0.000 0.800 242 E CB 2.301 32.019 29.700 0.030 0.000 1.276 242 E HN 0.605 nan 8.360 nan 0.000 0.452 243 V N -2.194 117.732 119.914 0.021 0.000 3.431 243 V HA 0.271 4.391 4.120 -0.000 0.000 0.253 243 V C 0.538 176.642 176.094 0.017 0.000 1.184 243 V CA 0.353 62.663 62.300 0.016 0.000 1.104 243 V CB 0.455 32.289 31.823 0.018 0.000 0.799 243 V HN 0.399 nan 8.190 nan 0.000 0.462 244 D N 2.323 122.737 120.400 0.024 0.000 2.280 244 D HA 0.316 4.956 4.640 -0.000 0.000 0.243 244 D C -1.528 174.785 176.300 0.022 0.000 1.129 244 D CA -2.143 51.871 54.000 0.023 0.000 0.848 244 D CB 2.278 43.096 40.800 0.029 0.000 1.107 244 D HN 0.163 nan 8.370 nan 0.000 0.471 245 P HA -0.070 nan 4.420 nan 0.000 0.223 245 P C 1.768 179.078 177.300 0.016 0.000 1.151 245 P CA 0.614 63.720 63.100 0.010 0.000 0.787 245 P CB 0.652 32.355 31.700 0.005 0.000 0.788 246 I N 0.237 120.819 120.570 0.021 0.000 2.163 246 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 246 I C 2.039 178.187 176.117 0.052 0.000 1.081 246 I CA 1.567 62.883 61.300 0.027 0.000 1.353 246 I CB -0.998 37.014 38.000 0.020 0.000 1.054 246 I HN -0.085 nan 8.210 nan 0.000 0.407 247 N N 1.287 120.030 118.700 0.072 0.000 2.149 247 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 247 N C 1.854 177.438 175.510 0.123 0.000 1.019 247 N CA 1.631 54.768 53.050 0.146 0.000 0.857 247 N CB -0.356 38.218 38.487 0.146 0.000 0.997 247 N HN 0.374 nan 8.380 nan 0.000 0.426 248 A N 0.391 123.237 122.820 0.042 0.000 1.902 248 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 248 A C 2.091 179.653 177.584 -0.036 0.000 1.181 248 A CA 0.998 53.023 52.037 -0.020 0.000 0.623 248 A CB -0.713 18.280 19.000 -0.012 0.000 0.818 248 A HN 0.249 nan 8.150 nan 0.000 0.443 249 L N -0.077 121.144 121.223 -0.003 0.000 2.093 249 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 249 L C 2.481 179.353 176.870 0.002 0.000 1.085 249 L CA 2.039 56.876 54.840 -0.005 0.000 0.755 249 L CB -0.778 41.284 42.059 0.005 0.000 0.904 249 L HN 0.503 nan 8.230 nan 0.000 0.435 250 Q N -0.649 119.177 119.800 0.044 0.000 2.061 250 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 250 Q C 2.259 178.282 176.000 0.039 0.000 0.984 250 Q CA 1.924 57.789 55.803 0.104 0.000 0.846 250 Q CB -0.471 28.414 28.738 0.246 0.000 0.902 250 Q HN 0.670 nan 8.270 nan 0.000 0.421 251 A N 1.150 123.843 122.820 -0.212 0.000 1.908 251 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 251 A C 2.326 179.844 177.584 -0.111 0.000 1.181 251 A CA 1.732 53.453 52.037 -0.525 0.000 0.627 251 A CB -0.871 17.544 19.000 -0.974 0.000 0.818 251 A HN 0.421 nan 8.150 nan 0.000 0.445 252 A N -0.877 121.888 122.820 -0.092 0.000 1.902 252 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 252 A C 2.096 179.648 177.584 -0.054 0.000 1.181 252 A CA 1.909 53.914 52.037 -0.053 0.000 0.623 252 A CB -0.466 18.509 19.000 -0.042 0.000 0.818 252 A HN 0.436 nan 8.150 nan 0.000 0.443 253 M N -0.002 119.576 119.600 -0.037 0.000 2.460 253 M HA -0.032 4.448 4.480 -0.000 0.000 0.263 253 M C 0.950 177.223 176.300 -0.046 0.000 1.071 253 M CA 0.859 56.141 55.300 -0.030 0.000 1.096 253 M CB -0.958 31.639 32.600 -0.005 0.000 1.408 253 M HN 0.390 nan 8.290 nan 0.000 0.463 254 E N -0.223 119.941 120.200 -0.059 0.000 2.479 254 E HA 0.216 4.566 4.350 -0.000 0.000 0.193 254 E C 1.248 177.641 176.600 -0.344 0.000 1.049 254 E CA 0.545 56.864 56.400 -0.134 0.000 0.870 254 E CB 0.174 29.868 29.700 -0.011 0.000 0.944 254 E HN 0.608 nan 8.360 nan 0.000 0.492 255 G N 1.218 109.855 108.800 -0.272 0.000 2.131 255 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.223 255 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.223 255 G C -0.338 174.362 174.900 -0.332 0.000 0.990 255 G CA -0.198 44.732 45.100 -0.283 0.000 0.671 255 G HN 0.163 nan 8.290 nan 0.000 0.521 256 Y N 0.432 120.674 120.300 -0.098 0.000 2.308 256 Y HA 0.576 5.126 4.550 -0.000 0.000 0.329 256 Y C 0.852 176.687 175.900 -0.109 0.000 1.111 256 Y CA -0.790 57.244 58.100 -0.110 0.000 1.179 256 Y CB 0.971 39.323 38.460 -0.180 0.000 1.201 256 Y HN 0.286 nan 8.280 nan 0.000 0.483 257 Q N 1.799 121.646 119.800 0.078 0.000 2.332 257 Q HA 0.394 4.734 4.340 -0.000 0.000 0.263 257 Q C -1.386 174.613 176.000 -0.002 0.000 0.979 257 Q CA -0.241 55.574 55.803 0.019 0.000 0.885 257 Q CB 0.622 29.366 28.738 0.010 0.000 1.218 257 Q HN 0.582 nan 8.270 nan 0.000 0.405 258 V N 6.563 126.462 119.914 -0.025 0.000 2.357 258 V HA 0.445 4.565 4.120 -0.000 0.000 0.284 258 V C -0.585 175.490 176.094 -0.032 0.000 1.018 258 V CA -0.569 61.704 62.300 -0.045 0.000 0.841 258 V CB 0.743 32.530 31.823 -0.059 0.000 0.991 258 V HN 0.706 nan 8.190 nan 0.000 0.437 259 L N 3.955 125.158 121.223 -0.032 0.000 2.503 259 L HA 0.754 5.094 4.340 -0.000 0.000 0.248 259 L C -0.769 176.086 176.870 -0.024 0.000 1.126 259 L CA -1.061 53.764 54.840 -0.024 0.000 0.929 259 L CB 1.165 43.210 42.059 -0.022 0.000 1.544 259 L HN 0.309 nan 8.230 nan 0.000 0.404 260 L N 0.377 121.588 121.223 -0.020 0.000 2.375 260 L HA 0.430 4.770 4.340 -0.000 0.000 0.271 260 L C 1.449 178.298 176.870 -0.035 0.000 1.107 260 L CA -0.932 53.895 54.840 -0.021 0.000 0.806 260 L CB 1.417 43.471 42.059 -0.008 0.000 1.146 260 L HN 0.572 nan 8.230 nan 0.000 0.447 261 V N 1.379 121.253 119.914 -0.066 0.000 2.317 261 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 261 V C 2.093 178.125 176.094 -0.105 0.000 1.065 261 V CA 2.050 64.270 62.300 -0.133 0.000 1.049 261 V CB -0.579 31.014 31.823 -0.384 0.000 0.651 261 V HN 0.817 nan 8.190 nan 0.000 0.450 262 E N -0.137 120.032 120.200 -0.053 0.000 2.268 262 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 262 E C 1.832 178.439 176.600 0.012 0.000 0.995 262 E CA 1.070 57.477 56.400 0.012 0.000 0.836 262 E CB -0.292 29.438 29.700 0.050 0.000 0.763 262 E HN 0.633 nan 8.360 nan 0.000 0.491 263 D N -0.495 119.905 120.400 -0.001 0.000 2.224 263 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 263 D C 1.429 177.729 176.300 -0.001 0.000 0.965 263 D CA 0.652 54.652 54.000 -0.001 0.000 0.852 263 D CB 0.278 41.074 40.800 -0.007 0.000 0.947 263 D HN 0.071 nan 8.370 nan 0.000 0.494 264 V N 0.120 120.034 119.914 0.000 0.000 3.477 264 V HA 0.061 4.181 4.120 -0.000 0.000 0.297 264 V C 1.808 177.930 176.094 0.047 0.000 1.433 264 V CA 0.124 62.419 62.300 -0.007 0.000 1.052 264 V CB 0.779 32.572 31.823 -0.051 0.000 0.895 264 V HN -0.082 nan 8.190 nan 0.000 0.438 265 V N 0.648 120.623 119.914 0.101 0.000 2.392 265 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 265 V C 2.245 178.462 176.094 0.205 0.000 1.059 265 V CA 2.843 65.275 62.300 0.219 0.000 1.051 265 V CB -0.109 31.756 31.823 0.069 0.000 0.658 265 V HN 0.731 nan 8.190 nan 0.000 0.455 266 E N -0.362 119.896 120.200 0.097 0.000 2.274 266 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 266 E C 1.966 178.584 176.600 0.030 0.000 0.996 266 E CA 1.345 57.785 56.400 0.067 0.000 0.840 266 E CB 0.069 29.793 29.700 0.040 0.000 0.772 266 E HN 0.918 nan 8.360 nan 0.000 0.491 267 E N 0.445 120.639 120.200 -0.010 0.000 2.434 267 E HA 0.206 4.556 4.350 -0.000 0.000 0.207 267 E C 0.553 177.000 176.600 -0.255 0.000 0.929 267 E CA -0.063 56.273 56.400 -0.108 0.000 1.001 267 E CB 0.252 29.906 29.700 -0.078 0.000 1.016 267 E HN 0.002 nan 8.360 nan 0.000 0.502 268 A N 1.395 124.081 122.820 -0.223 0.000 2.477 268 A HA 0.115 4.435 4.320 -0.000 0.000 0.246 268 A C -0.167 177.195 177.584 -0.369 0.000 1.078 268 A CA -0.119 51.680 52.037 -0.397 0.000 0.770 268 A CB -0.051 18.477 19.000 -0.786 0.000 1.011 268 A HN 0.354 nan 8.150 nan 0.000 0.494 269 H N 1.312 120.303 119.070 -0.132 0.000 2.482 269 H HA 0.295 4.851 4.556 -0.000 0.000 0.286 269 H C -0.181 175.139 175.328 -0.014 0.000 1.017 269 H CA 1.207 57.240 56.048 -0.024 0.000 1.322 269 H CB 0.090 29.848 29.762 -0.007 0.000 1.426 269 H HN 0.555 nan 8.280 nan 0.000 0.546 270 I N 0.127 120.667 120.570 -0.051 0.000 2.619 270 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 270 I C -1.375 174.587 176.117 -0.258 0.000 1.100 270 I CA -0.679 60.615 61.300 -0.009 0.000 1.043 270 I CB 2.460 40.482 38.000 0.037 0.000 1.239 270 I HN -0.096 nan 8.210 nan 0.000 0.420 271 F N 5.159 125.144 119.950 0.059 0.000 2.467 271 F HA 0.647 5.174 4.527 -0.000 0.000 0.336 271 F C -0.323 175.501 175.800 0.040 0.000 1.123 271 F CA -0.966 57.051 58.000 0.030 0.000 0.964 271 F CB 1.958 40.968 39.000 0.015 0.000 1.136 271 F HN -0.050 nan 8.300 nan 0.000 0.447 272 V N 1.891 121.900 119.914 0.158 0.000 2.443 272 V HA 0.408 4.528 4.120 -0.000 0.000 0.293 272 V C -0.310 175.842 176.094 0.097 0.000 1.021 272 V CA -0.926 61.442 62.300 0.113 0.000 0.848 272 V CB 1.854 33.717 31.823 0.066 0.000 0.998 272 V HN 0.816 nan 8.190 nan 0.000 0.424 273 T N 0.138 114.752 114.554 0.099 0.000 2.806 273 T HA 0.498 4.848 4.350 -0.000 0.000 0.290 273 T C 0.574 175.313 174.700 0.065 0.000 0.966 273 T CA 0.181 62.328 62.100 0.079 0.000 1.060 273 T CB 1.409 70.328 68.868 0.084 0.000 0.927 273 T HN 0.882 nan 8.240 nan 0.000 0.485 274 T N -1.812 112.774 114.554 0.053 0.000 3.332 274 T HA 0.159 4.509 4.350 -0.000 0.000 0.304 274 T C 1.411 176.137 174.700 0.043 0.000 0.971 274 T CA 0.197 62.322 62.100 0.042 0.000 0.954 274 T CB -0.332 68.547 68.868 0.019 0.000 1.175 274 T HN 0.736 nan 8.240 nan 0.000 0.519 275 T N -2.030 112.557 114.554 0.055 0.000 3.035 275 T HA 0.373 4.723 4.350 -0.000 0.000 0.259 275 T C 2.122 176.862 174.700 0.066 0.000 1.078 275 T CA 0.922 63.055 62.100 0.054 0.000 1.132 275 T CB -0.651 68.249 68.868 0.055 0.000 0.900 275 T HN 1.229 nan 8.240 nan 0.000 0.480 276 G N 1.514 110.365 108.800 0.085 0.000 2.168 276 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 276 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 276 G C -0.035 174.941 174.900 0.127 0.000 0.997 276 G CA 0.305 45.472 45.100 0.112 0.000 0.708 276 G HN 0.786 nan 8.290 nan 0.000 0.520 277 N N -0.228 118.537 118.700 0.108 0.000 2.453 277 N HA 0.577 5.317 4.740 -0.000 0.000 0.290 277 N C -1.107 174.460 175.510 0.095 0.000 1.250 277 N CA -0.770 52.336 53.050 0.094 0.000 0.815 277 N CB 1.632 40.159 38.487 0.066 0.000 1.381 277 N HN -0.001 nan 8.380 nan 0.000 0.510 278 D N -0.174 120.272 120.400 0.076 0.000 2.268 278 D HA 0.307 4.947 4.640 -0.000 0.000 0.249 278 D C -0.704 175.622 176.300 0.042 0.000 1.008 278 D CA 0.300 54.339 54.000 0.066 0.000 0.939 278 D CB 0.659 41.489 40.800 0.050 0.000 1.170 278 D HN 0.445 nan 8.370 nan 0.000 0.468 279 D N 0.821 121.242 120.400 0.035 0.000 2.716 279 D HA -0.145 4.495 4.640 -0.000 0.000 0.239 279 D C 1.014 177.314 176.300 0.001 0.000 1.125 279 D CA 0.191 54.193 54.000 0.004 0.000 0.681 279 D CB -0.443 40.348 40.800 -0.014 0.000 1.070 279 D HN 0.265 nan 8.370 nan 0.000 0.432 280 I N -0.524 120.056 120.570 0.016 0.000 2.429 280 I HA -0.002 4.168 4.170 -0.000 0.000 0.247 280 I C 1.326 177.448 176.117 0.008 0.000 1.099 280 I CA 0.725 62.037 61.300 0.019 0.000 1.422 280 I CB -0.026 37.990 38.000 0.026 0.000 1.112 280 I HN 0.099 nan 8.210 nan 0.000 0.430 281 I N 2.628 123.170 120.570 -0.048 0.000 2.354 281 I HA 0.216 4.386 4.170 -0.000 0.000 0.286 281 I C 0.605 176.474 176.117 -0.414 0.000 1.007 281 I CA -0.055 61.136 61.300 -0.181 0.000 1.167 281 I CB 0.613 38.448 38.000 -0.274 0.000 1.320 281 I HN 0.171 nan 8.210 nan 0.000 0.458 282 T N 1.136 115.370 114.554 -0.534 0.000 2.841 282 T HA 0.324 4.674 4.350 -0.000 0.000 0.276 282 T C 1.313 175.407 174.700 -1.011 0.000 1.003 282 T CA 0.024 61.718 62.100 -0.677 0.000 0.995 282 T CB 1.315 69.851 68.868 -0.553 0.000 1.260 282 T HN 0.469 nan 8.240 nan 0.000 0.581 283 S N -0.005 115.175 115.700 -0.866 0.000 2.420 283 S HA -0.149 4.321 4.470 -0.000 0.000 0.237 283 S C 1.446 175.512 174.600 -0.891 0.000 1.023 283 S CA 0.980 58.329 58.200 -1.418 0.000 0.991 283 S CB -0.724 61.390 63.200 -1.811 0.000 0.792 283 S HN 0.721 nan 8.310 nan 0.000 0.488 284 E N 0.982 120.723 120.200 -0.765 0.000 2.347 284 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 284 E C 1.524 177.814 176.600 -0.517 0.000 1.008 284 E CA 0.987 57.029 56.400 -0.598 0.000 0.852 284 E CB -0.217 29.104 29.700 -0.631 0.000 0.783 284 E HN 0.843 nan 8.360 nan 0.000 0.505 285 H N -1.260 117.544 119.070 -0.444 0.000 2.422 285 H HA 0.096 4.652 4.556 -0.000 0.000 0.303 285 H C 1.706 176.848 175.328 -0.309 0.000 1.033 285 H CA 0.242 56.041 56.048 -0.414 0.000 1.335 285 H CB -0.072 29.333 29.762 -0.595 0.000 1.458 285 H HN 0.011 nan 8.280 nan 0.000 0.556 286 F N 1.379 121.256 119.950 -0.121 0.000 2.120 286 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 286 F C -0.624 175.185 175.800 0.015 0.000 1.095 286 F CA 0.794 58.760 58.000 -0.056 0.000 1.249 286 F CB -1.688 37.346 39.000 0.056 0.000 0.995 286 F HN 0.209 nan 8.300 nan 0.000 0.480 287 P HA -0.091 nan 4.420 nan 0.000 0.230 287 P C 0.807 178.168 177.300 0.103 0.000 1.158 287 P CA 1.311 64.516 63.100 0.175 0.000 0.769 287 P CB -0.087 31.712 31.700 0.164 0.000 0.807 288 R N -1.865 118.679 120.500 0.074 0.000 2.312 288 R HA 0.289 4.629 4.340 -0.000 0.000 0.205 288 R C 0.988 177.335 176.300 0.078 0.000 0.904 288 R CA -0.101 56.036 56.100 0.062 0.000 1.052 288 R CB -0.164 30.164 30.300 0.047 0.000 1.014 288 R HN 0.258 nan 8.270 nan 0.000 0.503 289 M N 2.048 121.703 119.600 0.092 0.000 2.240 289 M HA 0.108 4.588 4.480 -0.000 0.000 0.333 289 M C 0.652 177.029 176.300 0.129 0.000 1.110 289 M CA 0.033 55.410 55.300 0.128 0.000 1.173 289 M CB 0.675 33.345 32.600 0.117 0.000 1.458 289 M HN 0.066 nan 8.290 nan 0.000 0.458 290 R N 0.827 121.407 120.500 0.133 0.000 2.707 290 R HA 0.164 4.504 4.340 -0.000 0.000 0.270 290 R C -0.579 175.801 176.300 0.133 0.000 1.083 290 R CA -0.767 55.391 56.100 0.098 0.000 1.182 290 R CB 0.239 30.562 30.300 0.038 0.000 1.084 290 R HN 0.483 nan 8.270 nan 0.000 0.528 291 D N 0.549 121.026 120.400 0.129 0.000 2.458 291 D HA -0.014 4.626 4.640 -0.000 0.000 0.243 291 D C -0.377 176.033 176.300 0.183 0.000 1.146 291 D CA 0.907 55.011 54.000 0.172 0.000 0.877 291 D CB 0.277 41.179 40.800 0.171 0.000 1.176 291 D HN 0.630 nan 8.370 nan 0.000 0.461 292 D N 1.384 121.913 120.400 0.215 0.000 3.012 292 D HA -0.201 4.439 4.640 -0.000 0.000 0.222 292 D C -0.374 176.042 176.300 0.193 0.000 1.167 292 D CA 0.985 55.094 54.000 0.182 0.000 0.854 292 D CB -1.524 39.348 40.800 0.120 0.000 1.107 292 D HN 0.584 nan 8.370 nan 0.000 0.421 293 A N 0.268 123.220 122.820 0.221 0.000 2.584 293 A HA 0.246 4.566 4.320 -0.000 0.000 0.239 293 A C 0.775 178.525 177.584 0.276 0.000 1.043 293 A CA 0.482 52.686 52.037 0.279 0.000 0.756 293 A CB 0.144 19.358 19.000 0.357 0.000 0.963 293 A HN 0.357 nan 8.150 nan 0.000 0.511 294 I N 2.913 123.650 120.570 0.278 0.000 2.353 294 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 294 I C -0.410 175.892 176.117 0.308 0.000 0.992 294 I CA -0.410 61.033 61.300 0.238 0.000 1.268 294 I CB 1.606 39.709 38.000 0.172 0.000 1.387 294 I HN 0.308 nan 8.210 nan 0.000 0.478 295 V N 6.058 126.130 119.914 0.263 0.000 2.487 295 V HA 0.553 4.673 4.120 -0.000 0.000 0.298 295 V C -0.275 175.940 176.094 0.203 0.000 1.028 295 V CA -0.447 62.013 62.300 0.267 0.000 0.860 295 V CB 1.605 33.569 31.823 0.235 0.000 0.991 295 V HN 1.028 nan 8.190 nan 0.000 0.427 296 C N 2.719 122.132 119.300 0.189 0.000 3.318 296 C HA 0.887 5.347 4.460 -0.000 0.000 0.322 296 C C -0.957 174.110 174.990 0.129 0.000 1.398 296 C CA -0.979 58.124 59.018 0.142 0.000 1.339 296 C CB 1.395 29.205 27.740 0.117 0.000 1.668 296 C HN 0.870 nan 8.230 nan 0.000 0.462 297 N N -0.366 118.398 118.700 0.107 0.000 2.225 297 N HA 0.684 5.424 4.740 -0.000 0.000 0.298 297 N C -0.708 174.844 175.510 0.071 0.000 1.076 297 N CA -0.703 52.404 53.050 0.094 0.000 0.792 297 N CB 1.877 40.425 38.487 0.103 0.000 1.498 297 N HN 0.935 nan 8.380 nan 0.000 0.474 298 I N 1.022 121.629 120.570 0.062 0.000 4.338 298 I HA 0.473 4.643 4.170 -0.000 0.000 0.329 298 I C 0.764 176.907 176.117 0.043 0.000 1.378 298 I CA -0.323 61.004 61.300 0.045 0.000 1.170 298 I CB 0.087 38.117 38.000 0.051 0.000 1.206 298 I HN 0.650 nan 8.210 nan 0.000 0.432 299 G N -0.734 108.100 108.800 0.056 0.000 2.634 299 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.255 299 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.255 299 G C 0.412 175.333 174.900 0.036 0.000 1.205 299 G CA 0.084 45.223 45.100 0.065 0.000 0.884 299 G HN 0.405 nan 8.290 nan 0.000 0.549 300 H N -0.465 118.561 119.070 -0.074 0.000 2.387 300 H HA 0.059 4.615 4.556 -0.000 0.000 0.299 300 H C 0.046 175.178 175.328 -0.326 0.000 1.090 300 H CA 1.103 57.003 56.048 -0.246 0.000 1.332 300 H CB -0.034 29.465 29.762 -0.438 0.000 1.386 300 H HN 0.218 nan 8.280 nan 0.000 0.516 301 F N 0.133 120.104 119.950 0.036 0.000 2.480 301 F HA 0.179 4.706 4.527 -0.000 0.000 0.329 301 F C 1.077 176.887 175.800 0.017 0.000 1.091 301 F CA -0.994 57.005 58.000 -0.002 0.000 0.972 301 F CB 1.572 40.614 39.000 0.069 0.000 1.150 301 F HN 0.221 nan 8.300 nan 0.000 0.467 302 D N -1.880 118.662 120.400 0.236 0.000 2.263 302 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 302 D C 1.526 177.914 176.300 0.147 0.000 0.971 302 D CA 1.372 55.467 54.000 0.158 0.000 0.867 302 D CB -0.539 40.342 40.800 0.135 0.000 0.929 302 D HN 0.575 nan 8.370 nan 0.000 0.492 303 T N -1.981 112.660 114.554 0.145 0.000 3.139 303 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 303 T C 1.420 176.185 174.700 0.109 0.000 1.164 303 T CA 0.504 62.669 62.100 0.107 0.000 1.075 303 T CB -0.302 68.600 68.868 0.056 0.000 0.904 303 T HN 0.274 nan 8.240 nan 0.000 0.540 304 E N 0.906 121.183 120.200 0.127 0.000 2.130 304 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 304 E C 0.419 177.074 176.600 0.092 0.000 0.998 304 E CA 0.810 57.272 56.400 0.103 0.000 0.806 304 E CB -0.260 29.503 29.700 0.105 0.000 0.738 304 E HN 0.613 nan 8.360 nan 0.000 0.459 305 I N 1.151 121.796 120.570 0.125 0.000 2.412 305 I HA 0.044 4.214 4.170 -0.000 0.000 0.296 305 I C 0.343 176.596 176.117 0.227 0.000 0.987 305 I CA -0.326 61.078 61.300 0.173 0.000 1.180 305 I CB 1.585 39.717 38.000 0.221 0.000 1.340 305 I HN -0.191 nan 8.210 nan 0.000 0.455 306 Q N 4.300 124.304 119.800 0.341 0.000 3.004 306 Q HA 0.091 4.431 4.340 -0.000 0.000 0.256 306 Q C 0.928 177.135 176.000 0.345 0.000 1.387 306 Q CA -0.215 55.803 55.803 0.358 0.000 0.962 306 Q CB 0.470 29.414 28.738 0.343 0.000 1.676 306 Q HN 0.630 nan 8.270 nan 0.000 0.568 307 V N 0.662 120.683 119.914 0.179 0.000 2.307 307 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 307 V C 2.161 178.244 176.094 -0.019 0.000 1.045 307 V CA 2.127 64.445 62.300 0.031 0.000 1.024 307 V CB -0.614 31.247 31.823 0.063 0.000 0.651 307 V HN 0.747 nan 8.190 nan 0.000 0.449 308 A N -0.722 122.128 122.820 0.049 0.000 1.883 308 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 308 A C 1.963 179.548 177.584 0.001 0.000 1.186 308 A CA 2.209 54.260 52.037 0.025 0.000 0.624 308 A CB -1.040 17.991 19.000 0.052 0.000 0.822 308 A HN 0.723 nan 8.150 nan 0.000 0.444 309 W N 0.165 121.421 121.300 -0.073 0.000 2.317 309 W HA -0.227 4.433 4.660 -0.000 0.000 0.318 309 W C 1.834 178.214 176.519 -0.232 0.000 1.227 309 W CA 2.087 59.380 57.345 -0.087 0.000 1.269 309 W CB -0.420 29.055 29.460 0.025 0.000 1.155 309 W HN 0.300 nan 8.180 nan 0.000 0.484 310 L N 1.587 122.688 121.223 -0.202 0.000 2.012 310 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 310 L C 2.324 178.801 176.870 -0.655 0.000 1.073 310 L CA 2.190 56.640 54.840 -0.649 0.000 0.748 310 L CB -1.133 40.318 42.059 -1.015 0.000 0.891 310 L HN -0.024 nan 8.230 nan 0.000 0.431 311 K N -1.072 119.054 120.400 -0.457 0.000 2.057 311 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 311 K C 1.983 178.458 176.600 -0.209 0.000 1.050 311 K CA 1.258 57.408 56.287 -0.229 0.000 0.935 311 K CB -0.311 32.147 32.500 -0.069 0.000 0.715 311 K HN 0.445 nan 8.250 nan 0.000 0.439 312 A N 1.366 124.010 122.820 -0.293 0.000 2.014 312 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 312 A C 1.556 178.894 177.584 -0.411 0.000 1.163 312 A CA 1.136 52.996 52.037 -0.295 0.000 0.652 312 A CB -0.109 18.724 19.000 -0.279 0.000 0.808 312 A HN 0.255 nan 8.150 nan 0.000 0.449 313 N N -0.506 117.800 118.700 -0.656 0.000 2.250 313 N HA 0.193 4.933 4.740 -0.000 0.000 0.190 313 N C 0.580 175.823 175.510 -0.445 0.000 1.116 313 N CA 0.567 53.188 53.050 -0.715 0.000 0.881 313 N CB 0.238 37.857 38.487 -1.446 0.000 1.006 313 N HN 0.388 nan 8.380 nan 0.000 0.491 314 A N 1.448 124.062 122.820 -0.344 0.000 2.462 314 A HA 0.120 4.440 4.320 -0.000 0.000 0.243 314 A C 1.199 178.739 177.584 -0.074 0.000 1.076 314 A CA 0.070 52.025 52.037 -0.138 0.000 0.773 314 A CB 0.632 19.660 19.000 0.046 0.000 1.010 314 A HN -0.053 nan 8.150 nan 0.000 0.493 315 K N 0.690 121.064 120.400 -0.044 0.000 2.243 315 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 315 K C 0.109 176.704 176.600 -0.009 0.000 1.051 315 K CA 1.135 57.402 56.287 -0.034 0.000 0.970 315 K CB 0.126 32.605 32.500 -0.036 0.000 0.755 315 K HN 0.858 nan 8.250 nan 0.000 0.465 316 E N -0.097 120.113 120.200 0.018 0.000 2.383 316 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 316 E C -0.977 175.628 176.600 0.009 0.000 0.918 316 E CA -0.775 55.633 56.400 0.013 0.000 0.764 316 E CB 2.818 32.526 29.700 0.014 0.000 1.252 316 E HN -0.141 nan 8.360 nan 0.000 0.449 317 R N 1.542 121.997 120.500 -0.075 0.000 2.533 317 R HA 0.485 4.825 4.340 -0.000 0.000 0.288 317 R C -1.963 174.211 176.300 -0.210 0.000 1.039 317 R CA -0.495 55.437 56.100 -0.280 0.000 0.909 317 R CB 1.738 31.855 30.300 -0.305 0.000 1.195 317 R HN 0.339 nan 8.270 nan 0.000 0.438 318 V N 3.907 123.679 119.914 -0.236 0.000 2.407 318 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 318 V C -0.169 175.826 176.094 -0.167 0.000 1.018 318 V CA -0.792 61.420 62.300 -0.146 0.000 0.842 318 V CB 1.548 33.318 31.823 -0.088 0.000 0.996 318 V HN 0.774 nan 8.190 nan 0.000 0.426 319 E N 3.656 123.782 120.200 -0.124 0.000 2.292 319 E HA 0.132 4.482 4.350 -0.000 0.000 0.265 319 E C 0.584 177.141 176.600 -0.071 0.000 1.093 319 E CA -0.239 56.103 56.400 -0.097 0.000 0.922 319 E CB 1.274 30.936 29.700 -0.064 0.000 1.001 319 E HN 0.533 nan 8.360 nan 0.000 0.444 320 V N 5.168 125.041 119.914 -0.069 0.000 2.307 320 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 320 V C 0.772 176.844 176.094 -0.037 0.000 1.045 320 V CA 2.044 64.314 62.300 -0.050 0.000 1.024 320 V CB -0.826 30.971 31.823 -0.043 0.000 0.651 320 V HN 0.793 nan 8.190 nan 0.000 0.449 321 K N -1.577 118.801 120.400 -0.037 0.000 2.615 321 K HA 0.401 4.721 4.320 -0.000 0.000 0.291 321 K C -3.390 173.187 176.600 -0.038 0.000 1.017 321 K CA -1.915 54.355 56.287 -0.028 0.000 0.882 321 K CB 1.155 33.644 32.500 -0.019 0.000 1.522 321 K HN -0.217 nan 8.250 nan 0.000 0.412 322 P HA -0.002 nan 4.420 nan 0.000 0.264 322 P C -0.893 176.347 177.300 -0.102 0.000 1.183 322 P CA 0.696 63.766 63.100 -0.049 0.000 0.763 322 P CB 0.397 32.089 31.700 -0.014 0.000 0.807 323 Q N -0.878 118.814 119.800 -0.180 0.000 2.416 323 Q HA -0.148 4.192 4.340 -0.000 0.000 0.235 323 Q C -0.652 175.271 176.000 -0.130 0.000 0.773 323 Q CA 1.040 56.686 55.803 -0.261 0.000 1.286 323 Q CB -2.315 26.211 28.738 -0.354 0.000 1.556 323 Q HN 0.260 nan 8.270 nan 0.000 0.650 324 V N 0.997 120.862 119.914 -0.082 0.000 2.380 324 V HA 0.397 4.517 4.120 -0.000 0.000 0.286 324 V C -0.297 175.763 176.094 -0.057 0.000 1.015 324 V CA -0.696 61.578 62.300 -0.042 0.000 0.834 324 V CB 1.843 33.650 31.823 -0.027 0.000 1.009 324 V HN 0.083 nan 8.190 nan 0.000 0.428 325 D N 4.061 124.430 120.400 -0.052 0.000 2.391 325 D HA 0.371 5.011 4.640 -0.000 0.000 0.245 325 D C -0.400 175.800 176.300 -0.167 0.000 1.069 325 D CA -0.566 53.335 54.000 -0.165 0.000 0.831 325 D CB 2.714 43.385 40.800 -0.215 0.000 1.204 325 D HN 0.368 nan 8.370 nan 0.000 0.503 326 R N 3.094 123.466 120.500 -0.214 0.000 2.265 326 R HA 0.266 4.606 4.340 -0.000 0.000 0.328 326 R C -1.192 175.006 176.300 -0.170 0.000 0.969 326 R CA -0.491 55.560 56.100 -0.082 0.000 0.832 326 R CB 0.501 30.784 30.300 -0.029 0.000 1.139 326 R HN 0.351 nan 8.270 nan 0.000 0.457 327 Y N 1.751 122.095 120.300 0.073 0.000 2.323 327 Y HA 0.244 4.793 4.550 -0.000 0.000 0.331 327 Y C 0.400 176.332 175.900 0.053 0.000 1.092 327 Y CA -0.355 57.765 58.100 0.034 0.000 1.150 327 Y CB 2.207 40.649 38.460 -0.029 0.000 1.200 327 Y HN 0.427 nan 8.280 nan 0.000 0.472 328 T N 5.384 120.016 114.554 0.130 0.000 2.749 328 T HA 0.365 4.715 4.350 -0.000 0.000 0.287 328 T C 0.164 174.839 174.700 -0.041 0.000 0.970 328 T CA -0.830 61.228 62.100 -0.071 0.000 0.980 328 T CB 0.248 69.063 68.868 -0.088 0.000 0.924 328 T HN 0.338 nan 8.240 nan 0.000 0.456 329 M N 1.824 121.381 119.600 -0.072 0.000 2.245 329 M HA 0.454 4.934 4.480 -0.000 0.000 0.292 329 M C 1.807 178.080 176.300 -0.046 0.000 1.176 329 M CA -1.040 54.239 55.300 -0.035 0.000 1.035 329 M CB -0.227 32.383 32.600 0.017 0.000 1.440 329 M HN 0.668 nan 8.290 nan 0.000 0.494 330 A N 1.134 123.939 122.820 -0.024 0.000 1.972 330 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 330 A C 1.423 179.001 177.584 -0.010 0.000 1.169 330 A CA 2.028 54.054 52.037 -0.018 0.000 0.635 330 A CB -1.121 17.875 19.000 -0.007 0.000 0.810 330 A HN 0.932 nan 8.150 nan 0.000 0.446 331 N N -1.249 117.451 118.700 0.001 0.000 2.550 331 N HA 0.215 4.955 4.740 -0.000 0.000 0.186 331 N C 1.116 176.615 175.510 -0.019 0.000 1.110 331 N CA 1.500 54.553 53.050 0.004 0.000 0.912 331 N CB -0.403 38.099 38.487 0.025 0.000 0.968 331 N HN 0.789 nan 8.380 nan 0.000 0.448 332 G N -0.846 107.919 108.800 -0.059 0.000 2.217 332 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 332 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 332 G C 0.160 174.934 174.900 -0.209 0.000 0.990 332 G CA 0.114 45.152 45.100 -0.103 0.000 0.627 332 G HN 0.479 nan 8.290 nan 0.000 0.522 333 R N -0.120 120.289 120.500 -0.152 0.000 2.546 333 R HA 0.643 4.983 4.340 -0.000 0.000 0.266 333 R C -0.365 175.777 176.300 -0.264 0.000 1.086 333 R CA -0.517 55.504 56.100 -0.131 0.000 1.160 333 R CB 0.415 30.730 30.300 0.027 0.000 1.138 333 R HN 0.483 nan 8.270 nan 0.000 0.567 334 H N -0.401 118.723 119.070 0.090 0.000 2.569 334 H HA 0.450 5.006 4.556 -0.000 0.000 0.357 334 H C -0.561 174.846 175.328 0.132 0.000 1.153 334 H CA -0.556 55.554 56.048 0.104 0.000 1.193 334 H CB 1.494 31.305 29.762 0.082 0.000 1.602 334 H HN 0.278 nan 8.280 nan 0.000 0.523 335 I N 2.828 123.563 120.570 0.275 0.000 2.465 335 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 335 I C -0.523 175.760 176.117 0.277 0.000 1.014 335 I CA -0.483 60.970 61.300 0.254 0.000 1.093 335 I CB 1.664 39.787 38.000 0.206 0.000 1.267 335 I HN 0.382 nan 8.210 nan 0.000 0.431 336 I N 6.868 127.575 120.570 0.228 0.000 2.297 336 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 336 I C -0.587 175.652 176.117 0.203 0.000 1.033 336 I CA -0.495 60.918 61.300 0.187 0.000 1.253 336 I CB 1.141 39.220 38.000 0.131 0.000 1.396 336 I HN 0.328 nan 8.210 nan 0.000 0.476 337 L N 8.284 129.648 121.223 0.235 0.000 2.295 337 L HA 0.526 4.866 4.340 -0.000 0.000 0.285 337 L C -0.738 176.216 176.870 0.140 0.000 1.035 337 L CA -0.114 54.853 54.840 0.211 0.000 0.806 337 L CB 0.989 43.210 42.059 0.270 0.000 1.214 337 L HN 0.422 nan 8.230 nan 0.000 0.426 338 L N 6.557 127.846 121.223 0.110 0.000 2.295 338 L HA 0.555 4.895 4.340 -0.000 0.000 0.285 338 L C 1.118 178.006 176.870 0.030 0.000 1.035 338 L CA -0.536 54.337 54.840 0.055 0.000 0.806 338 L CB 1.382 43.477 42.059 0.060 0.000 1.214 338 L HN 0.940 nan 8.230 nan 0.000 0.426 339 A N 2.486 125.270 122.820 -0.060 0.000 2.832 339 A HA -0.240 4.080 4.320 -0.000 0.000 0.280 339 A C 0.839 178.414 177.584 -0.015 0.000 1.464 339 A CA 1.176 53.117 52.037 -0.161 0.000 0.804 339 A CB -2.032 16.928 19.000 -0.067 0.000 1.020 339 A HN 0.995 nan 8.150 nan 0.000 0.563 340 E N -3.281 116.943 120.200 0.041 0.000 2.403 340 E HA -0.224 4.126 4.350 -0.000 0.000 0.241 340 E C 1.328 178.026 176.600 0.163 0.000 1.201 340 E CA 1.231 57.724 56.400 0.155 0.000 0.721 340 E CB -2.047 27.799 29.700 0.243 0.000 1.245 340 E HN 2.479 nan 8.360 nan 0.000 0.392 341 G N -0.384 108.498 108.800 0.137 0.000 2.184 341 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.264 341 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.264 341 G C 0.385 175.365 174.900 0.133 0.000 0.975 341 G CA 0.675 45.856 45.100 0.136 0.000 0.642 341 G HN 0.233 nan 8.290 nan 0.000 0.536 342 R N -0.212 120.383 120.500 0.158 0.000 2.615 342 R HA 0.593 4.933 4.340 -0.000 0.000 0.270 342 R C 1.300 177.654 176.300 0.090 0.000 1.081 342 R CA -0.712 55.476 56.100 0.147 0.000 1.154 342 R CB 0.109 30.575 30.300 0.276 0.000 1.063 342 R HN 0.268 nan 8.270 nan 0.000 0.519 343 L N 1.967 123.211 121.223 0.035 0.000 2.771 343 L HA -0.156 4.184 4.340 -0.000 0.000 0.278 343 L C 1.593 178.468 176.870 0.008 0.000 1.175 343 L CA 0.155 54.992 54.840 -0.004 0.000 0.973 343 L CB -0.214 41.800 42.059 -0.075 0.000 1.286 343 L HN 0.506 nan 8.230 nan 0.000 0.481 344 V N 4.867 124.795 119.914 0.023 0.000 2.427 344 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 344 V C 2.278 178.382 176.094 0.017 0.000 1.051 344 V CA 2.163 64.480 62.300 0.029 0.000 1.048 344 V CB -0.367 31.486 31.823 0.049 0.000 0.666 344 V HN 1.107 nan 8.190 nan 0.000 0.456 345 N N 0.556 119.260 118.700 0.006 0.000 2.166 345 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 345 N C 1.668 177.162 175.510 -0.027 0.000 1.019 345 N CA 2.231 55.285 53.050 0.006 0.000 0.856 345 N CB -0.701 37.796 38.487 0.018 0.000 0.993 345 N HN 0.512 nan 8.380 nan 0.000 0.426 346 L N -0.397 120.779 121.223 -0.079 0.000 2.249 346 L HA 0.243 4.583 4.340 -0.000 0.000 0.207 346 L C 2.605 179.476 176.870 0.002 0.000 1.090 346 L CA 0.864 55.652 54.840 -0.087 0.000 0.802 346 L CB -0.427 41.484 42.059 -0.246 0.000 0.947 346 L HN 0.300 nan 8.230 nan 0.000 0.453 347 G N -1.325 107.488 108.800 0.022 0.000 2.403 347 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 347 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 347 G C 1.348 176.244 174.900 -0.005 0.000 1.154 347 G CA 0.888 46.019 45.100 0.051 0.000 0.784 347 G HN 0.416 nan 8.290 nan 0.000 0.538 348 C N -0.500 118.799 119.300 -0.002 0.000 3.065 348 C HA 0.758 5.218 4.460 -0.000 0.000 0.285 348 C C 1.593 176.600 174.990 0.029 0.000 1.257 348 C CA 0.068 59.086 59.018 0.001 0.000 1.691 348 C CB -0.419 27.323 27.740 0.002 0.000 2.089 348 C HN 0.602 nan 8.230 nan 0.000 0.630 349 A N -0.060 122.782 122.820 0.037 0.000 4.069 349 A HA 0.660 4.980 4.320 -0.000 0.000 0.188 349 A C 0.493 178.110 177.584 0.056 0.000 0.718 349 A CA 0.139 52.208 52.037 0.054 0.000 0.753 349 A CB -0.214 18.822 19.000 0.060 0.000 1.566 349 A HN 0.067 nan 8.150 nan 0.000 0.836 350 S N -0.137 115.598 115.700 0.059 0.000 2.663 350 S HA 0.502 4.972 4.470 -0.000 0.000 0.243 350 S C 0.672 175.288 174.600 0.026 0.000 1.009 350 S CA 0.522 58.756 58.200 0.058 0.000 0.988 350 S CB -0.158 63.091 63.200 0.082 0.000 0.896 350 S HN 2.180 nan 8.310 nan 0.000 0.502 351 G N 1.950 110.747 108.800 -0.006 0.000 2.698 351 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.233 351 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.233 351 G C -0.791 174.139 174.900 0.050 0.000 1.352 351 G CA -0.753 44.303 45.100 -0.074 0.000 0.879 351 G HN 0.443 nan 8.290 nan 0.000 0.567 352 H N 1.399 120.464 119.070 -0.009 0.000 2.871 352 H HA 0.364 4.920 4.556 -0.000 0.000 0.355 352 H C -1.460 173.875 175.328 0.012 0.000 1.092 352 H CA -0.403 55.646 56.048 0.002 0.000 1.420 352 H CB -0.230 29.519 29.762 -0.022 0.000 1.400 352 H HN 0.426 nan 8.280 nan 0.000 0.604 353 P HA 0.031 nan 4.420 nan 0.000 0.271 353 P C 0.621 177.988 177.300 0.111 0.000 1.233 353 P CA -0.129 63.044 63.100 0.123 0.000 0.789 353 P CB 0.716 32.488 31.700 0.120 0.000 0.951 354 S N 0.081 115.847 115.700 0.109 0.000 2.382 354 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 354 S C 1.526 176.190 174.600 0.106 0.000 1.027 354 S CA 0.952 59.207 58.200 0.092 0.000 0.991 354 S CB -1.003 62.260 63.200 0.105 0.000 0.823 354 S HN 0.509 nan 8.310 nan 0.000 0.469 355 F N 1.836 121.797 119.950 0.019 0.000 2.095 355 F HA -0.113 4.414 4.527 0.000 0.000 0.298 355 F C 2.304 178.075 175.800 -0.049 0.000 1.104 355 F CA 1.138 59.151 58.000 0.021 0.000 1.232 355 F CB -0.525 38.492 39.000 0.027 0.000 0.987 355 F HN 0.035 nan 8.300 nan 0.000 0.475 356 V N 0.456 120.370 119.914 0.000 0.000 2.548 356 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 356 V C 2.145 178.102 176.094 -0.228 0.000 1.055 356 V CA 1.423 63.643 62.300 -0.133 0.000 1.065 356 V CB -0.231 31.608 31.823 0.026 0.000 0.681 356 V HN 0.307 nan 8.190 nan 0.000 0.462 357 M N -0.640 118.839 119.600 -0.201 0.000 2.374 357 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 357 M C 2.413 178.459 176.300 -0.424 0.000 1.067 357 M CA 1.715 56.759 55.300 -0.427 0.000 1.103 357 M CB -1.660 30.662 32.600 -0.463 0.000 1.402 357 M HN 0.459 nan 8.290 nan 0.000 0.444 358 S N 0.864 116.417 115.700 -0.245 0.000 2.368 358 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 358 S C 1.749 176.241 174.600 -0.181 0.000 1.030 358 S CA 1.582 59.727 58.200 -0.092 0.000 0.999 358 S CB -0.095 63.145 63.200 0.067 0.000 0.844 358 S HN 0.446 nan 8.310 nan 0.000 0.459 359 N N 1.276 119.643 118.700 -0.555 0.000 2.018 359 N HA -0.055 4.685 4.740 -0.000 0.000 0.196 359 N C 1.978 177.374 175.510 -0.191 0.000 1.043 359 N CA 1.859 54.615 53.050 -0.490 0.000 0.856 359 N CB -0.753 37.381 38.487 -0.589 0.000 1.042 359 N HN 0.333 nan 8.380 nan 0.000 0.423 360 S N -0.015 115.571 115.700 -0.191 0.000 2.359 360 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 360 S C 1.615 176.305 174.600 0.149 0.000 1.035 360 S CA 0.945 59.104 58.200 -0.069 0.000 1.018 360 S CB -0.368 62.709 63.200 -0.205 0.000 0.876 360 S HN 0.259 nan 8.310 nan 0.000 0.448 361 F N 0.956 120.907 119.950 0.002 0.000 2.367 361 F HA 0.060 4.587 4.527 0.000 0.000 0.298 361 F C 2.592 178.398 175.800 0.009 0.000 1.094 361 F CA -1.085 56.924 58.000 0.014 0.000 1.409 361 F CB -1.609 37.397 39.000 0.009 0.000 1.064 361 F HN 0.241 nan 8.300 nan 0.000 0.528 362 C N 0.319 119.731 119.300 0.186 0.000 2.413 362 C HA -0.186 4.274 4.460 -0.000 0.000 0.276 362 C C 2.743 177.784 174.990 0.086 0.000 1.248 362 C CA 0.917 60.006 59.018 0.118 0.000 1.742 362 C CB -1.091 26.725 27.740 0.127 0.000 2.017 362 C HN 0.463 nan 8.230 nan 0.000 0.481 363 N N 0.308 119.059 118.700 0.084 0.000 2.120 363 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 363 N C 1.882 177.437 175.510 0.076 0.000 1.024 363 N CA 1.195 54.288 53.050 0.073 0.000 0.852 363 N CB -0.381 38.149 38.487 0.071 0.000 1.003 363 N HN 0.617 nan 8.380 nan 0.000 0.424 364 Q N 0.743 120.612 119.800 0.115 0.000 2.050 364 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 364 Q C 2.350 178.365 176.000 0.024 0.000 0.980 364 Q CA 0.778 56.630 55.803 0.083 0.000 0.840 364 Q CB -0.497 28.309 28.738 0.113 0.000 0.898 364 Q HN 0.206 nan 8.270 nan 0.000 0.424 365 V N 1.395 121.318 119.914 0.016 0.000 2.295 365 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 365 V C 2.468 178.511 176.094 -0.085 0.000 1.049 365 V CA 1.444 63.718 62.300 -0.043 0.000 1.024 365 V CB -0.620 31.178 31.823 -0.042 0.000 0.648 365 V HN 0.269 nan 8.190 nan 0.000 0.447 366 L N -0.046 121.142 121.223 -0.059 0.000 2.083 366 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 366 L C 2.712 179.553 176.870 -0.048 0.000 1.083 366 L CA 1.406 56.202 54.840 -0.073 0.000 0.752 366 L CB -0.806 41.248 42.059 -0.009 0.000 0.899 366 L HN 0.365 nan 8.230 nan 0.000 0.433 367 A N -0.575 122.230 122.820 -0.025 0.000 1.877 367 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 367 A C 2.285 179.833 177.584 -0.060 0.000 1.186 367 A CA 1.356 53.368 52.037 -0.042 0.000 0.620 367 A CB -0.416 18.569 19.000 -0.024 0.000 0.822 367 A HN 0.371 nan 8.150 nan 0.000 0.443 368 Q N -0.299 119.476 119.800 -0.041 0.000 2.050 368 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 368 Q C 2.203 178.209 176.000 0.009 0.000 0.980 368 Q CA 1.503 57.293 55.803 -0.022 0.000 0.840 368 Q CB -0.478 28.238 28.738 -0.036 0.000 0.898 368 Q HN 0.778 nan 8.270 nan 0.000 0.424 369 I N 0.684 121.229 120.570 -0.041 0.000 2.127 369 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 369 I C 2.448 178.576 176.117 0.019 0.000 1.075 369 I CA 1.341 62.622 61.300 -0.031 0.000 1.334 369 I CB -0.271 37.611 38.000 -0.195 0.000 1.040 369 I HN 0.185 nan 8.210 nan 0.000 0.405 370 E N 1.276 121.469 120.200 -0.011 0.000 2.070 370 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 370 E C 2.110 178.722 176.600 0.021 0.000 1.004 370 E CA 1.662 58.076 56.400 0.022 0.000 0.805 370 E CB -0.298 29.397 29.700 -0.009 0.000 0.744 370 E HN 0.401 nan 8.360 nan 0.000 0.451 371 L N -0.643 120.525 121.223 -0.092 0.000 2.044 371 L HA -0.102 4.237 4.340 -0.000 0.000 0.205 371 L C 2.542 179.448 176.870 0.061 0.000 1.075 371 L CA 1.342 56.120 54.840 -0.104 0.000 0.747 371 L CB -0.662 41.324 42.059 -0.122 0.000 0.903 371 L HN 0.381 nan 8.230 nan 0.000 0.435 372 W N 1.440 122.685 121.300 -0.091 0.000 2.378 372 W HA -0.221 4.439 4.660 -0.000 0.000 0.313 372 W C 2.528 178.977 176.519 -0.118 0.000 1.197 372 W CA 2.064 59.337 57.345 -0.120 0.000 1.304 372 W CB -0.185 29.209 29.460 -0.111 0.000 1.148 372 W HN 0.327 nan 8.180 nan 0.000 0.494 373 T N -1.382 113.139 114.554 -0.055 0.000 3.025 373 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 373 T C 1.117 175.704 174.700 -0.187 0.000 1.126 373 T CA 1.101 63.111 62.100 -0.149 0.000 1.105 373 T CB -0.584 68.281 68.868 -0.004 0.000 0.884 373 T HN 0.095 nan 8.240 nan 0.000 0.522 374 N N 1.226 119.849 118.700 -0.128 0.000 2.214 374 N HA 0.114 4.854 4.740 -0.000 0.000 0.214 374 N C 1.823 177.250 175.510 -0.139 0.000 1.132 374 N CA -0.087 52.910 53.050 -0.088 0.000 0.856 374 N CB 0.223 38.752 38.487 0.069 0.000 1.020 374 N HN 0.672 nan 8.380 nan 0.000 0.509 375 R N 0.226 120.528 120.500 -0.329 0.000 2.139 375 R HA -0.066 4.274 4.340 -0.000 0.000 0.243 375 R C -0.143 176.030 176.300 -0.212 0.000 1.145 375 R CA 1.268 57.143 56.100 -0.375 0.000 0.976 375 R CB -0.139 29.510 30.300 -1.086 0.000 0.866 375 R HN -0.062 nan 8.270 nan 0.000 0.449 376 D N 0.282 120.539 120.400 -0.239 0.000 2.440 376 D HA 0.019 4.659 4.640 -0.000 0.000 0.216 376 D C 0.830 177.065 176.300 -0.108 0.000 1.150 376 D CA 0.745 54.656 54.000 -0.150 0.000 0.832 376 D CB 1.103 41.794 40.800 -0.181 0.000 0.992 376 D HN 0.438 nan 8.370 nan 0.000 0.502 377 T N -3.726 110.762 114.554 -0.110 0.000 3.040 377 T HA 0.294 4.644 4.350 -0.000 0.000 0.250 377 T C 1.704 176.346 174.700 -0.096 0.000 1.058 377 T CA 0.587 62.626 62.100 -0.102 0.000 0.988 377 T CB 0.565 69.361 68.868 -0.120 0.000 0.993 377 T HN 0.089 nan 8.240 nan 0.000 0.519 378 G N 2.072 110.826 108.800 -0.076 0.000 2.175 378 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.265 378 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.265 378 G C 0.753 175.583 174.900 -0.117 0.000 0.979 378 G CA 0.756 45.819 45.100 -0.062 0.000 0.663 378 G HN 0.634 nan 8.290 nan 0.000 0.533 379 K N -0.640 119.619 120.400 -0.234 0.000 2.211 379 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 379 K C 0.114 176.294 176.600 -0.701 0.000 1.050 379 K CA 0.818 56.813 56.287 -0.486 0.000 0.945 379 K CB -0.029 32.052 32.500 -0.699 0.000 0.732 379 K HN 0.535 nan 8.250 nan 0.000 0.451 380 Y N 1.168 121.382 120.300 -0.143 0.000 2.584 380 Y HA 0.300 4.850 4.550 -0.000 0.000 0.358 380 Y C -2.413 173.495 175.900 0.014 0.000 1.028 380 Y CA -2.617 55.387 58.100 -0.161 0.000 1.148 380 Y CB 1.051 39.352 38.460 -0.264 0.000 1.126 380 Y HN 0.036 nan 8.280 nan 0.000 0.658 381 P HA 0.070 nan 4.420 nan 0.000 0.265 381 P C 0.257 177.628 177.300 0.119 0.000 1.187 381 P CA 0.089 63.262 63.100 0.121 0.000 0.766 381 P CB 0.841 32.600 31.700 0.098 0.000 0.820 382 R N 1.617 122.158 120.500 0.068 0.000 2.359 382 R HA 0.199 4.539 4.340 -0.000 0.000 0.231 382 R C 1.426 177.729 176.300 0.006 0.000 0.913 382 R CA -0.166 55.952 56.100 0.029 0.000 1.075 382 R CB 0.135 30.423 30.300 -0.019 0.000 1.087 382 R HN 0.541 nan 8.270 nan 0.000 0.515 383 G N 0.411 109.221 108.800 0.015 0.000 2.529 383 G HA2 0.157 4.117 3.960 -0.000 0.000 0.277 383 G HA3 0.157 4.117 3.960 -0.000 0.000 0.277 383 G C 0.965 175.866 174.900 0.001 0.000 1.383 383 G CA 0.103 45.205 45.100 0.002 0.000 1.050 383 G HN 0.190 nan 8.290 nan 0.000 0.526 384 A N -1.397 121.421 122.820 -0.004 0.000 2.178 384 A HA 0.228 4.548 4.320 -0.000 0.000 0.218 384 A C 2.251 179.837 177.584 0.002 0.000 1.157 384 A CA 2.337 54.371 52.037 -0.004 0.000 0.689 384 A CB -0.684 18.312 19.000 -0.006 0.000 0.787 384 A HN 1.040 nan 8.150 nan 0.000 0.465 385 K N -0.351 120.057 120.400 0.012 0.000 2.476 385 K HA 0.671 4.991 4.320 -0.000 0.000 0.196 385 K C 0.642 177.262 176.600 0.034 0.000 1.025 385 K CA 0.638 56.938 56.287 0.021 0.000 1.138 385 K CB -1.296 31.221 32.500 0.028 0.000 0.860 385 K HN 0.867 nan 8.250 nan 0.000 0.515 386 A N 0.406 123.245 122.820 0.031 0.000 2.445 386 A HA 0.534 4.854 4.320 -0.000 0.000 0.242 386 A C 0.185 177.768 177.584 -0.001 0.000 1.075 386 A CA 0.075 52.143 52.037 0.053 0.000 0.777 386 A CB 0.365 19.388 19.000 0.037 0.000 1.013 386 A HN 0.592 nan 8.150 nan 0.000 0.493 387 Q N -0.107 119.683 119.800 -0.017 0.000 2.544 387 Q HA 0.626 4.966 4.340 -0.000 0.000 0.291 387 Q C -1.509 174.254 176.000 -0.396 0.000 1.068 387 Q CA -0.536 55.112 55.803 -0.260 0.000 0.785 387 Q CB 2.379 30.809 28.738 -0.513 0.000 1.481 387 Q HN 0.583 nan 8.270 nan 0.000 0.430 388 V N 2.069 121.677 119.914 -0.510 0.000 2.427 388 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 388 V C -1.125 174.580 176.094 -0.649 0.000 1.034 388 V CA -0.440 61.560 62.300 -0.500 0.000 0.893 388 V CB 0.747 32.219 31.823 -0.585 0.000 0.982 388 V HN 0.640 nan 8.190 nan 0.000 0.452 389 Y N 2.974 123.099 120.300 -0.292 0.000 2.570 389 Y HA 0.726 5.276 4.550 -0.000 0.000 0.345 389 Y C -0.369 175.295 175.900 -0.394 0.000 1.014 389 Y CA -0.833 57.130 58.100 -0.227 0.000 1.063 389 Y CB 1.900 40.353 38.460 -0.013 0.000 1.272 389 Y HN 0.491 nan 8.280 nan 0.000 0.477 390 F N 1.057 121.164 119.950 0.261 0.000 2.523 390 F HA 0.443 4.970 4.527 -0.000 0.000 0.329 390 F C -0.496 175.402 175.800 0.162 0.000 1.061 390 F CA -1.189 56.918 58.000 0.177 0.000 0.967 390 F CB 0.737 39.832 39.000 0.158 0.000 1.218 390 F HN 0.021 nan 8.300 nan 0.000 0.480 391 L N 2.633 124.043 121.223 0.311 0.000 2.453 391 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 391 L C -2.011 174.986 176.870 0.211 0.000 1.182 391 L CA -1.544 53.421 54.840 0.207 0.000 0.858 391 L CB -0.558 41.587 42.059 0.144 0.000 1.120 391 L HN 0.333 nan 8.230 nan 0.000 0.474 392 P HA 0.022 nan 4.420 nan 0.000 0.267 392 P C 0.638 178.008 177.300 0.115 0.000 1.200 392 P CA -0.113 63.073 63.100 0.142 0.000 0.772 392 P CB 0.609 32.376 31.700 0.113 0.000 0.855 393 K N 2.612 123.073 120.400 0.103 0.000 2.152 393 K HA -0.241 4.079 4.320 -0.000 0.000 0.206 393 K C 1.738 178.385 176.600 0.078 0.000 1.048 393 K CA 1.508 57.853 56.287 0.098 0.000 0.933 393 K CB -0.067 32.493 32.500 0.100 0.000 0.721 393 K HN 0.089 nan 8.250 nan 0.000 0.447 394 K N 1.034 121.466 120.400 0.054 0.000 2.103 394 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 394 K C 1.775 178.409 176.600 0.058 0.000 1.048 394 K CA 1.377 57.686 56.287 0.036 0.000 0.930 394 K CB -0.159 32.352 32.500 0.019 0.000 0.716 394 K HN 0.211 nan 8.250 nan 0.000 0.444 395 L N 0.002 121.267 121.223 0.071 0.000 2.131 395 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 395 L C 2.096 179.006 176.870 0.066 0.000 1.087 395 L CA 0.998 55.884 54.840 0.076 0.000 0.767 395 L CB -0.529 41.581 42.059 0.084 0.000 0.917 395 L HN 0.238 nan 8.230 nan 0.000 0.441 396 D N 0.716 121.154 120.400 0.064 0.000 2.106 396 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 396 D C 2.032 178.348 176.300 0.026 0.000 0.997 396 D CA 1.521 55.542 54.000 0.035 0.000 0.834 396 D CB 0.110 40.935 40.800 0.042 0.000 0.956 396 D HN 0.332 nan 8.370 nan 0.000 0.448 397 E N 0.272 120.513 120.200 0.068 0.000 2.085 397 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 397 E C 2.107 178.759 176.600 0.086 0.000 0.994 397 E CA 0.813 57.276 56.400 0.104 0.000 0.801 397 E CB -0.043 29.759 29.700 0.172 0.000 0.743 397 E HN 0.235 nan 8.360 nan 0.000 0.453 398 K N 0.984 121.429 120.400 0.075 0.000 2.063 398 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 398 K C 2.071 178.707 176.600 0.060 0.000 1.048 398 K CA 1.306 57.634 56.287 0.069 0.000 0.928 398 K CB -0.007 32.536 32.500 0.073 0.000 0.713 398 K HN -0.014 nan 8.250 nan 0.000 0.442 399 V N 1.290 121.235 119.914 0.051 0.000 2.295 399 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 399 V C 2.502 178.648 176.094 0.087 0.000 1.049 399 V CA 1.970 64.308 62.300 0.064 0.000 1.024 399 V CB -0.732 31.099 31.823 0.013 0.000 0.648 399 V HN 0.515 nan 8.190 nan 0.000 0.447 400 A N 0.080 122.889 122.820 -0.019 0.000 1.883 400 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 400 A C 2.416 180.032 177.584 0.054 0.000 1.186 400 A CA 2.208 54.210 52.037 -0.058 0.000 0.624 400 A CB -0.862 18.081 19.000 -0.095 0.000 0.822 400 A HN 0.592 nan 8.150 nan 0.000 0.444 401 A N -0.426 122.430 122.820 0.060 0.000 1.972 401 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 401 A C 2.059 179.662 177.584 0.030 0.000 1.169 401 A CA 1.379 53.451 52.037 0.059 0.000 0.635 401 A CB -0.581 18.461 19.000 0.069 0.000 0.810 401 A HN 0.488 nan 8.150 nan 0.000 0.446 402 L N -1.591 119.629 121.223 -0.005 0.000 2.362 402 L HA -0.155 4.185 4.340 -0.000 0.000 0.219 402 L C 1.758 178.438 176.870 -0.316 0.000 1.134 402 L CA 1.092 55.837 54.840 -0.157 0.000 0.807 402 L CB -0.379 41.539 42.059 -0.234 0.000 0.927 402 L HN 0.525 nan 8.230 nan 0.000 0.447 403 H N -2.104 116.952 119.070 -0.022 0.000 2.652 403 H HA 0.144 4.700 4.556 -0.000 0.000 0.274 403 H C 1.899 177.334 175.328 0.179 0.000 1.021 403 H CA -0.071 55.998 56.048 0.035 0.000 1.187 403 H CB 0.407 30.043 29.762 -0.211 0.000 1.505 403 H HN 0.110 nan 8.280 nan 0.000 0.530 404 L N -0.354 120.972 121.223 0.172 0.000 2.093 404 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 404 L C 2.610 179.539 176.870 0.099 0.000 1.085 404 L CA 1.251 56.172 54.840 0.135 0.000 0.755 404 L CB -0.404 41.706 42.059 0.084 0.000 0.904 404 L HN 0.410 nan 8.230 nan 0.000 0.435 405 G N 0.179 109.023 108.800 0.073 0.000 2.418 405 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 405 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 405 G C 1.628 176.557 174.900 0.048 0.000 1.158 405 G CA 0.869 45.996 45.100 0.046 0.000 0.771 405 G HN 0.177 nan 8.290 nan 0.000 0.545 406 K N 0.622 121.071 120.400 0.082 0.000 2.103 406 K HA 0.021 4.341 4.320 -0.000 0.000 0.207 406 K C 2.288 178.882 176.600 -0.009 0.000 1.048 406 K CA 1.064 57.387 56.287 0.060 0.000 0.930 406 K CB -0.549 32.047 32.500 0.160 0.000 0.716 406 K HN 0.371 nan 8.250 nan 0.000 0.444 407 L N -1.246 119.975 121.223 -0.002 0.000 2.492 407 L HA 0.169 4.509 4.340 -0.000 0.000 0.223 407 L C 1.211 178.066 176.870 -0.024 0.000 1.132 407 L CA 0.500 55.308 54.840 -0.054 0.000 0.850 407 L CB -0.410 41.624 42.059 -0.041 0.000 0.966 407 L HN 0.554 nan 8.230 nan 0.000 0.454 408 G N 0.577 109.377 108.800 -0.000 0.000 2.147 408 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 408 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 408 G C 0.315 175.220 174.900 0.007 0.000 1.005 408 G CA 0.089 45.190 45.100 0.001 0.000 0.713 408 G HN 0.504 nan 8.290 nan 0.000 0.515 409 A N -0.051 122.780 122.820 0.020 0.000 2.366 409 A HA 0.680 5.000 4.320 -0.000 0.000 0.272 409 A C 0.463 178.059 177.584 0.021 0.000 1.135 409 A CA 0.106 52.156 52.037 0.023 0.000 0.804 409 A CB 0.485 19.509 19.000 0.040 0.000 1.064 409 A HN 0.418 nan 8.150 nan 0.000 0.499 410 K N 2.016 122.423 120.400 0.013 0.000 2.274 410 K HA 0.491 4.811 4.320 -0.000 0.000 0.262 410 K C -1.320 175.282 176.600 0.003 0.000 0.961 410 K CA -0.672 55.621 56.287 0.009 0.000 0.833 410 K CB 1.812 34.315 32.500 0.005 0.000 1.102 410 K HN 0.476 nan 8.250 nan 0.000 0.436 411 L N 2.260 123.484 121.223 0.002 0.000 2.292 411 L HA 0.221 4.561 4.340 -0.000 0.000 0.284 411 L C -0.024 176.835 176.870 -0.017 0.000 1.065 411 L CA 0.279 55.110 54.840 -0.015 0.000 0.806 411 L CB 1.492 43.545 42.059 -0.011 0.000 1.175 411 L HN 0.610 nan 8.230 nan 0.000 0.431 412 T N 3.310 117.843 114.554 -0.034 0.000 2.907 412 T HA 0.198 4.548 4.350 -0.000 0.000 0.298 412 T C 0.011 174.696 174.700 -0.025 0.000 1.017 412 T CA -0.283 61.801 62.100 -0.027 0.000 1.118 412 T CB 0.577 69.425 68.868 -0.034 0.000 0.948 412 T HN 0.265 nan 8.240 nan 0.000 0.531 413 K N 3.037 123.439 120.400 0.003 0.000 2.213 413 K HA 0.405 4.725 4.320 -0.000 0.000 0.270 413 K C -0.465 176.156 176.600 0.036 0.000 1.002 413 K CA -0.527 55.778 56.287 0.031 0.000 0.868 413 K CB 0.317 32.841 32.500 0.041 0.000 1.093 413 K HN 0.476 nan 8.250 nan 0.000 0.454 414 L N 3.859 125.121 121.223 0.065 0.000 2.525 414 L HA 0.056 4.396 4.340 -0.000 0.000 0.278 414 L C 0.821 177.729 176.870 0.062 0.000 1.218 414 L CA -0.004 54.880 54.840 0.073 0.000 0.878 414 L CB 0.239 42.377 42.059 0.131 0.000 1.127 414 L HN 0.814 nan 8.230 nan 0.000 0.492 415 T N 0.203 114.784 114.554 0.045 0.000 2.856 415 T HA 0.137 4.487 4.350 -0.000 0.000 0.306 415 T C -1.759 172.970 174.700 0.047 0.000 1.062 415 T CA -1.468 60.654 62.100 0.037 0.000 1.083 415 T CB 0.927 69.808 68.868 0.022 0.000 0.984 415 T HN 0.377 nan 8.240 nan 0.000 0.542 416 P HA -0.086 nan 4.420 nan 0.000 0.215 416 P C 1.617 178.946 177.300 0.047 0.000 1.157 416 P CA 1.129 64.254 63.100 0.041 0.000 0.868 416 P CB 0.037 31.755 31.700 0.029 0.000 0.788 417 K N -0.075 120.349 120.400 0.039 0.000 2.044 417 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 417 K C 2.216 178.861 176.600 0.074 0.000 1.049 417 K CA 1.754 58.067 56.287 0.044 0.000 0.927 417 K CB -0.328 32.180 32.500 0.014 0.000 0.713 417 K HN 0.121 nan 8.250 nan 0.000 0.443 418 Q N -0.520 119.319 119.800 0.065 0.000 2.050 418 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 418 Q C 2.124 178.212 176.000 0.146 0.000 0.980 418 Q CA 1.560 57.423 55.803 0.100 0.000 0.840 418 Q CB -0.156 28.622 28.738 0.067 0.000 0.898 418 Q HN 0.448 nan 8.270 nan 0.000 0.424 419 A N 1.412 124.299 122.820 0.112 0.000 1.902 419 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 419 A C 2.043 179.680 177.584 0.088 0.000 1.181 419 A CA 1.654 53.755 52.037 0.106 0.000 0.623 419 A CB -0.613 18.438 19.000 0.086 0.000 0.818 419 A HN 0.428 nan 8.150 nan 0.000 0.443 420 E N -0.833 119.420 120.200 0.090 0.000 2.058 420 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 420 E C 1.884 178.544 176.600 0.101 0.000 0.997 420 E CA 1.940 58.388 56.400 0.080 0.000 0.801 420 E CB -0.577 29.172 29.700 0.081 0.000 0.746 420 E HN 0.675 nan 8.360 nan 0.000 0.450 421 Y N 2.052 122.361 120.300 0.015 0.000 2.200 421 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 421 Y C 2.284 178.192 175.900 0.013 0.000 1.137 421 Y CA 2.150 60.258 58.100 0.013 0.000 1.163 421 Y CB -0.187 38.281 38.460 0.013 0.000 0.988 421 Y HN 0.191 nan 8.280 nan 0.000 0.518 422 I N -2.099 118.496 120.570 0.041 0.000 3.735 422 I HA 0.155 4.325 4.170 -0.000 0.000 0.310 422 I C 0.552 176.642 176.117 -0.045 0.000 1.270 422 I CA 0.669 61.943 61.300 -0.043 0.000 1.207 422 I CB -0.569 37.459 38.000 0.047 0.000 1.013 422 I HN 0.232 nan 8.210 nan 0.000 0.452 423 N N 1.752 120.432 118.700 -0.033 0.000 2.758 423 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 423 N C -0.508 174.988 175.510 -0.023 0.000 1.076 423 N CA 0.982 54.013 53.050 -0.032 0.000 0.696 423 N CB -1.486 36.969 38.487 -0.052 0.000 0.979 423 N HN 0.861 nan 8.380 nan 0.000 0.550 424 C N -3.368 115.929 119.300 -0.004 0.000 3.236 424 C HA 0.898 5.358 4.460 -0.000 0.000 0.312 424 C C -2.580 172.389 174.990 -0.035 0.000 1.374 424 C CA -1.857 57.142 59.018 -0.033 0.000 1.455 424 C CB 1.342 29.061 27.740 -0.035 0.000 1.834 424 C HN 0.212 nan 8.230 nan 0.000 0.460 425 P HA 0.233 nan 4.420 nan 0.000 0.274 425 P C 0.959 178.219 177.300 -0.067 0.000 1.231 425 P CA -0.170 62.880 63.100 -0.083 0.000 0.790 425 P CB 0.602 32.230 31.700 -0.120 0.000 0.951 426 V N 1.218 121.134 119.914 0.003 0.000 2.380 426 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 426 V C 1.221 177.366 176.094 0.085 0.000 1.063 426 V CA 2.038 64.385 62.300 0.077 0.000 1.055 426 V CB -0.811 31.050 31.823 0.063 0.000 0.657 426 V HN 0.618 nan 8.190 nan 0.000 0.455 427 D N -0.430 119.949 120.400 -0.035 0.000 2.325 427 D HA 0.339 4.979 4.640 -0.000 0.000 0.225 427 D C 1.001 177.084 176.300 -0.362 0.000 1.096 427 D CA 1.029 54.995 54.000 -0.057 0.000 0.844 427 D CB 0.572 41.361 40.800 -0.018 0.000 0.925 427 D HN 0.513 nan 8.370 nan 0.000 0.513 428 G N 2.435 110.753 108.800 -0.803 0.000 2.757 428 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.638 428 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.638 428 G C -2.774 171.833 174.900 -0.490 0.000 1.344 428 G CA -1.100 43.274 45.100 -1.210 0.000 0.855 428 G HN -0.066 nan 8.290 nan 0.000 0.537 429 P HA 0.402 nan 4.420 nan 0.000 0.269 429 P C 0.190 177.234 177.300 -0.426 0.000 1.215 429 P CA -0.035 62.852 63.100 -0.355 0.000 0.780 429 P CB 0.263 31.901 31.700 -0.104 0.000 0.898 430 F N -0.347 119.594 119.950 -0.015 0.000 2.731 430 F HA 0.214 4.741 4.527 0.000 0.000 0.298 430 F C 1.252 176.955 175.800 -0.162 0.000 1.106 430 F CA 0.685 58.647 58.000 -0.063 0.000 1.329 430 F CB 0.170 39.143 39.000 -0.045 0.000 1.100 430 F HN 0.013 nan 8.300 nan 0.000 0.592 431 K N 0.758 121.130 120.400 -0.047 0.000 2.435 431 K HA 0.423 4.742 4.320 -0.000 0.000 0.251 431 K C -2.737 173.755 176.600 -0.180 0.000 0.954 431 K CA -2.054 54.070 56.287 -0.272 0.000 0.820 431 K CB 1.526 33.706 32.500 -0.533 0.000 1.292 431 K HN -0.250 nan 8.250 nan 0.000 0.436 432 P HA 0.147 nan 4.420 nan 0.000 0.274 432 P C 0.009 177.184 177.300 -0.209 0.000 1.246 432 P CA -0.162 62.802 63.100 -0.227 0.000 0.795 432 P CB 0.749 32.226 31.700 -0.372 0.000 1.006 433 D N -0.528 119.827 120.400 -0.075 0.000 2.264 433 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 433 D C 1.550 177.861 176.300 0.019 0.000 0.966 433 D CA 1.242 55.248 54.000 0.009 0.000 0.864 433 D CB -0.246 40.590 40.800 0.059 0.000 0.933 433 D HN 0.609 nan 8.370 nan 0.000 0.499 434 H N -1.508 117.591 119.070 0.048 0.000 2.539 434 H HA -0.037 4.519 4.556 -0.000 0.000 0.267 434 H C 0.261 175.612 175.328 0.038 0.000 0.982 434 H CA -0.357 55.706 56.048 0.026 0.000 1.146 434 H CB -0.837 28.932 29.762 0.012 0.000 1.382 434 H HN 0.076 nan 8.280 nan 0.000 0.577 435 Y N 2.927 123.027 120.300 -0.333 0.000 2.610 435 Y HA 0.039 4.589 4.550 -0.000 0.000 0.332 435 Y C 1.205 176.995 175.900 -0.185 0.000 1.201 435 Y CA 0.160 58.055 58.100 -0.341 0.000 1.465 435 Y CB 0.611 38.737 38.460 -0.556 0.000 1.283 435 Y HN 0.012 nan 8.280 nan 0.000 0.563 436 R N 3.693 123.766 120.500 -0.711 0.000 2.308 436 R HA 0.084 4.424 4.340 -0.000 0.000 0.202 436 R C -0.678 175.519 176.300 -0.172 0.000 0.898 436 R CA -0.069 55.850 56.100 -0.301 0.000 1.046 436 R CB 0.037 30.194 30.300 -0.238 0.000 1.026 436 R HN 0.845 nan 8.270 nan 0.000 0.512 437 Y N 0.000 119.919 120.300 -0.636 0.000 2.660 437 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 437 Y CA 0.000 57.974 58.100 -0.211 0.000 1.940 437 Y CB 0.000 38.502 38.460 0.069 0.000 1.050 437 Y HN 0.000 nan 8.280 nan 0.000 0.758