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 1hqx_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKKEGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.626 176.600 0.043 0.000 0.988 6 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 6 K CB 0.000 32.529 32.500 0.048 0.000 1.064 7 P HA 0.504 nan 4.420 nan 0.000 0.287 7 P C -1.017 176.319 177.300 0.061 0.000 1.290 7 P CA -0.770 62.373 63.100 0.072 0.000 0.889 7 P CB 1.204 32.927 31.700 0.037 0.000 1.190 8 I N 0.877 121.436 120.570 -0.019 0.000 2.562 8 I HA 0.410 4.569 4.170 -0.018 0.000 0.301 8 I C 0.163 176.243 176.117 -0.062 0.000 1.003 8 I CA -0.740 60.485 61.300 -0.124 0.000 1.127 8 I CB 1.431 39.205 38.000 -0.378 0.000 1.304 8 I HN 0.479 nan 8.210 nan 0.000 0.446 9 E N 4.880 125.057 120.200 -0.039 0.000 2.255 9 E HA 0.489 4.828 4.350 -0.018 0.000 0.256 9 E C -1.539 175.060 176.600 -0.002 0.000 0.887 9 E CA -0.417 55.981 56.400 -0.003 0.000 0.782 9 E CB 0.939 30.645 29.700 0.010 0.000 1.214 9 E HN 0.313 nan 8.360 nan 0.000 0.417 10 I N 5.681 126.258 120.570 0.013 0.000 2.325 10 I HA 0.316 4.475 4.170 -0.018 0.000 0.291 10 I C -0.305 175.836 176.117 0.040 0.000 1.019 10 I CA -0.115 61.199 61.300 0.023 0.000 1.302 10 I CB 0.848 38.861 38.000 0.022 0.000 1.401 10 I HN 0.566 nan 8.210 nan 0.000 0.485 11 I N 5.876 126.453 120.570 0.012 0.000 2.410 11 I HA 0.439 4.598 4.170 -0.018 0.000 0.286 11 I C 0.771 176.912 176.117 0.039 0.000 1.009 11 I CA -0.619 60.676 61.300 -0.009 0.000 1.111 11 I CB 1.518 39.434 38.000 -0.140 0.000 1.262 11 I HN 0.657 nan 8.210 nan 0.000 0.443 12 G N 4.060 112.902 108.800 0.069 0.000 2.491 12 G HA2 0.475 4.424 3.960 -0.018 0.000 0.242 12 G HA3 0.475 4.424 3.960 -0.018 0.000 0.242 12 G C 0.126 175.098 174.900 0.119 0.000 1.266 12 G CA -0.182 44.968 45.100 0.082 0.000 0.844 12 G HN 0.810 nan 8.290 nan 0.000 0.571 13 A N 2.813 125.749 122.820 0.193 0.000 3.045 13 A HA 0.530 4.839 4.320 -0.018 0.000 0.244 13 A C -2.014 175.851 177.584 0.468 0.000 0.917 13 A CA -0.698 51.562 52.037 0.372 0.000 1.075 13 A CB 0.872 20.048 19.000 0.295 0.000 1.202 13 A HN 0.500 nan 8.150 nan 0.000 0.486 14 P HA 0.009 nan 4.420 nan 0.000 0.229 14 P C -0.780 176.804 177.300 0.474 0.000 1.485 14 P CA 0.884 64.189 63.100 0.342 0.000 1.217 14 P CB -0.719 31.123 31.700 0.237 0.000 1.852 15 F N 2.160 122.202 119.950 0.154 0.000 2.561 15 F HA 0.456 4.963 4.527 -0.033 0.000 0.321 15 F C 0.749 176.544 175.800 -0.009 0.000 1.065 15 F CA -0.606 57.374 58.000 -0.033 0.000 0.934 15 F CB 2.260 41.073 39.000 -0.311 0.000 1.215 15 F HN 0.081 nan 8.300 nan 0.000 0.471 16 S N 1.375 116.574 115.700 -0.835 0.000 2.998 16 S HA 0.191 4.650 4.470 -0.018 0.000 0.256 16 S C 0.448 174.664 174.600 -0.640 0.000 0.970 16 S CA -0.463 57.430 58.200 -0.511 0.000 1.238 16 S CB -0.108 62.932 63.200 -0.267 0.000 1.170 16 S HN 0.600 nan 8.310 nan 0.000 0.663 17 K N 1.667 121.327 120.400 -1.233 0.000 2.487 17 K HA 0.342 4.651 4.320 -0.018 0.000 0.192 17 K C 1.792 178.289 176.600 -0.172 0.000 1.027 17 K CA 0.695 56.625 56.287 -0.595 0.000 1.054 17 K CB -0.276 31.948 32.500 -0.459 0.000 0.824 17 K HN 0.528 nan 8.250 nan 0.000 0.510 18 G N 0.692 109.445 108.800 -0.077 0.000 2.426 18 G HA2 -0.158 3.791 3.960 -0.018 0.000 0.214 18 G HA3 -0.158 3.791 3.960 -0.018 0.000 0.214 18 G C 0.286 175.107 174.900 -0.132 0.000 1.156 18 G CA 0.078 45.243 45.100 0.109 0.000 0.802 18 G HN 0.413 nan 8.290 nan 0.000 0.534 19 Q N 0.502 120.113 119.800 -0.316 0.000 2.222 19 Q HA 0.481 4.810 4.340 -0.018 0.000 0.252 19 Q C -2.090 173.720 176.000 -0.316 0.000 0.926 19 Q CA -2.066 53.371 55.803 -0.610 0.000 0.899 19 Q CB 2.622 31.066 28.738 -0.490 0.000 1.250 19 Q HN 0.001 nan 8.270 nan 0.000 0.441 20 P HA -0.060 nan 4.420 nan 0.000 0.227 20 P C -0.132 177.098 177.300 -0.118 0.000 1.161 20 P CA 0.668 63.681 63.100 -0.145 0.000 0.788 20 P CB 0.476 32.114 31.700 -0.103 0.000 0.822 21 R N 0.251 120.676 120.500 -0.124 0.000 2.915 21 R HA 0.450 4.779 4.340 -0.018 0.000 0.148 21 R C 0.828 177.078 176.300 -0.082 0.000 0.743 21 R CA 0.644 56.695 56.100 -0.081 0.000 1.502 21 R CB -0.796 29.468 30.300 -0.061 0.000 0.627 21 R HN 0.097 nan 8.270 nan 0.000 0.563 22 G N -2.825 105.938 108.800 -0.061 0.000 2.752 22 G HA2 0.436 4.385 3.960 -0.018 0.000 0.298 22 G HA3 0.436 4.385 3.960 -0.018 0.000 0.298 22 G C -0.052 174.826 174.900 -0.036 0.000 1.434 22 G CA 0.034 45.099 45.100 -0.058 0.000 1.004 22 G HN 0.676 nan 8.290 nan 0.000 0.560 23 G N -0.637 108.143 108.800 -0.033 0.000 2.480 23 G HA2 -0.074 3.875 3.960 -0.018 0.000 0.193 23 G HA3 -0.074 3.875 3.960 -0.018 0.000 0.193 23 G C 1.558 176.457 174.900 -0.002 0.000 1.004 23 G CA 0.996 46.089 45.100 -0.013 0.000 0.696 23 G HN 2.023 nan 8.290 nan 0.000 0.478 24 V N 0.581 120.491 119.914 -0.006 0.000 2.594 24 V HA -0.053 4.056 4.120 -0.018 0.000 0.253 24 V C 2.571 178.687 176.094 0.037 0.000 1.069 24 V CA 2.584 64.894 62.300 0.016 0.000 1.082 24 V CB -0.459 31.378 31.823 0.023 0.000 0.680 24 V HN 0.607 nan 8.190 nan 0.000 0.469 25 E N 2.112 122.331 120.200 0.030 0.000 2.268 25 E HA -0.250 4.089 4.350 -0.018 0.000 0.195 25 E C 1.758 178.401 176.600 0.070 0.000 0.995 25 E CA 1.459 57.905 56.400 0.076 0.000 0.836 25 E CB -0.526 29.216 29.700 0.070 0.000 0.763 25 E HN 0.706 nan 8.360 nan 0.000 0.491 26 K N 0.797 121.222 120.400 0.042 0.000 2.525 26 K HA 0.101 4.409 4.320 -0.018 0.000 0.192 26 K C 1.831 178.451 176.600 0.034 0.000 1.029 26 K CA 0.403 56.711 56.287 0.035 0.000 1.029 26 K CB 0.064 32.577 32.500 0.021 0.000 0.814 26 K HN 0.261 nan 8.250 nan 0.000 0.503 27 G N 2.939 111.764 108.800 0.041 0.000 2.575 27 G HA2 -0.193 3.756 3.960 -0.018 0.000 0.215 27 G HA3 -0.193 3.756 3.960 -0.018 0.000 0.215 27 G C -1.060 173.860 174.900 0.034 0.000 1.262 27 G CA 0.484 45.605 45.100 0.034 0.000 0.807 27 G HN 0.141 nan 8.290 nan 0.000 0.567 28 P HA -0.195 nan 4.420 nan 0.000 0.218 28 P C 2.166 179.486 177.300 0.033 0.000 1.154 28 P CA 2.390 65.517 63.100 0.045 0.000 0.872 28 P CB -0.177 31.564 31.700 0.067 0.000 0.790 29 A N -0.333 122.508 122.820 0.035 0.000 1.877 29 A HA -0.136 4.173 4.320 -0.018 0.000 0.216 29 A C 2.345 179.940 177.584 0.018 0.000 1.186 29 A CA 2.254 54.306 52.037 0.025 0.000 0.620 29 A CB -1.625 17.390 19.000 0.026 0.000 0.822 29 A HN 0.212 nan 8.150 nan 0.000 0.443 30 A N -0.462 122.369 122.820 0.017 0.000 1.933 30 A HA 0.008 4.317 4.320 -0.018 0.000 0.218 30 A C 2.178 179.768 177.584 0.009 0.000 1.175 30 A CA 1.433 53.478 52.037 0.012 0.000 0.628 30 A CB -0.533 18.473 19.000 0.011 0.000 0.814 30 A HN 0.478 nan 8.150 nan 0.000 0.444 31 L N -1.247 119.982 121.223 0.009 0.000 2.005 31 L HA -0.169 4.160 4.340 -0.018 0.000 0.207 31 L C 2.882 179.756 176.870 0.007 0.000 1.072 31 L CA 1.444 56.287 54.840 0.004 0.000 0.744 31 L CB -0.571 41.489 42.059 0.002 0.000 0.895 31 L HN 0.336 nan 8.230 nan 0.000 0.433 32 R N 0.412 120.919 120.500 0.011 0.000 2.097 32 R HA -0.270 4.059 4.340 -0.018 0.000 0.236 32 R C 2.319 178.624 176.300 0.009 0.000 1.135 32 R CA 2.089 58.195 56.100 0.011 0.000 0.934 32 R CB -0.431 29.877 30.300 0.014 0.000 0.846 32 R HN 0.143 nan 8.270 nan 0.000 0.431 33 K N 0.981 121.386 120.400 0.009 0.000 2.077 33 K HA -0.204 4.105 4.320 -0.018 0.000 0.213 33 K C 1.663 178.267 176.600 0.007 0.000 1.051 33 K CA 2.096 58.387 56.287 0.007 0.000 0.929 33 K CB -0.457 32.048 32.500 0.008 0.000 0.715 33 K HN 0.230 nan 8.250 nan 0.000 0.451 34 A N -0.639 122.185 122.820 0.007 0.000 2.264 34 A HA 0.182 4.491 4.320 -0.018 0.000 0.207 34 A C 1.443 179.031 177.584 0.007 0.000 1.196 34 A CA 1.103 53.144 52.037 0.007 0.000 0.778 34 A CB -1.022 17.982 19.000 0.006 0.000 0.779 34 A HN 0.785 nan 8.150 nan 0.000 0.483 35 G N -1.705 107.099 108.800 0.006 0.000 2.157 35 G HA2 -0.261 3.687 3.960 -0.018 0.000 0.248 35 G HA3 -0.261 3.687 3.960 -0.018 0.000 0.248 35 G C 0.780 175.684 174.900 0.006 0.000 0.979 35 G CA 0.604 45.708 45.100 0.006 0.000 0.650 35 G HN 1.005 nan 8.290 nan 0.000 0.529 36 L N 0.715 121.941 121.223 0.006 0.000 2.034 36 L HA -0.115 4.214 4.340 -0.018 0.000 0.217 36 L C 2.686 179.560 176.870 0.006 0.000 1.077 36 L CA 3.145 57.989 54.840 0.007 0.000 0.769 36 L CB -1.021 41.043 42.059 0.007 0.000 0.890 36 L HN 0.361 nan 8.230 nan 0.000 0.435 37 V N -0.161 119.755 119.914 0.003 0.000 2.231 37 V HA -0.239 3.870 4.120 -0.018 0.000 0.240 37 V C 2.465 178.556 176.094 -0.004 0.000 1.039 37 V CA 1.751 64.049 62.300 -0.003 0.000 0.998 37 V CB -0.788 31.034 31.823 -0.002 0.000 0.639 37 V HN 0.419 nan 8.190 nan 0.000 0.451 38 E N 0.361 120.561 120.200 -0.000 0.000 2.169 38 E HA -0.280 4.059 4.350 -0.018 0.000 0.202 38 E C 2.082 178.685 176.600 0.004 0.000 1.016 38 E CA 1.668 58.070 56.400 0.002 0.000 0.817 38 E CB -0.315 29.387 29.700 0.004 0.000 0.736 38 E HN 0.537 nan 8.360 nan 0.000 0.462 39 K N 0.187 120.590 120.400 0.005 0.000 1.984 39 K HA -0.043 4.266 4.320 -0.018 0.000 0.209 39 K C 2.237 178.841 176.600 0.008 0.000 1.046 39 K CA 0.994 57.286 56.287 0.009 0.000 0.934 39 K CB -0.329 32.177 32.500 0.010 0.000 0.717 39 K HN 0.083 nan 8.250 nan 0.000 0.438 40 L N 1.525 122.748 121.223 0.000 0.000 2.051 40 L HA -0.288 4.041 4.340 -0.018 0.000 0.214 40 L C 2.430 179.287 176.870 -0.022 0.000 1.076 40 L CA 1.298 56.126 54.840 -0.020 0.000 0.758 40 L CB -0.400 41.625 42.059 -0.056 0.000 0.890 40 L HN 0.186 nan 8.230 nan 0.000 0.433 41 K N 0.313 120.705 120.400 -0.014 0.000 2.077 41 K HA -0.259 4.050 4.320 -0.018 0.000 0.213 41 K C 1.740 178.348 176.600 0.015 0.000 1.051 41 K CA 1.776 58.062 56.287 -0.003 0.000 0.929 41 K CB -0.500 32.000 32.500 -0.001 0.000 0.715 41 K HN 0.483 nan 8.250 nan 0.000 0.451 42 E N 0.824 121.035 120.200 0.019 0.000 2.510 42 E HA -0.081 4.257 4.350 -0.018 0.000 0.202 42 E C 0.800 177.426 176.600 0.044 0.000 1.072 42 E CA 0.459 56.876 56.400 0.028 0.000 0.883 42 E CB -0.108 29.608 29.700 0.026 0.000 0.818 42 E HN 0.427 nan 8.360 nan 0.000 0.548 43 T N -1.300 113.291 114.554 0.061 0.000 2.862 43 T HA 0.077 4.416 4.350 -0.018 0.000 0.276 43 T C 0.756 175.537 174.700 0.136 0.000 0.974 43 T CA -0.846 61.322 62.100 0.114 0.000 0.966 43 T CB 1.318 70.288 68.868 0.170 0.000 1.072 43 T HN 0.136 nan 8.240 nan 0.000 0.538 44 E N 0.201 120.495 120.200 0.157 0.000 2.330 44 E HA 0.127 4.465 4.350 -0.018 0.000 0.210 44 E C -1.078 175.491 176.600 -0.052 0.000 1.256 44 E CA -0.457 55.968 56.400 0.041 0.000 1.346 44 E CB -0.546 29.146 29.700 -0.012 0.000 1.308 44 E HN 0.613 nan 8.360 nan 0.000 0.441 45 Y N 0.050 120.330 120.300 -0.033 0.000 2.562 45 Y HA 0.354 4.894 4.550 -0.017 0.000 0.343 45 Y C 0.413 176.262 175.900 -0.085 0.000 1.025 45 Y CA -1.354 56.701 58.100 -0.076 0.000 1.082 45 Y CB 1.453 39.800 38.460 -0.188 0.000 1.264 45 Y HN 0.013 nan 8.280 nan 0.000 0.478 46 N N 0.643 119.393 118.700 0.084 0.000 2.473 46 N HA 0.561 5.290 4.740 -0.018 0.000 0.291 46 N C -1.459 174.051 175.510 -0.000 0.000 1.083 46 N CA -0.190 52.875 53.050 0.026 0.000 0.951 46 N CB 1.925 40.420 38.487 0.012 0.000 1.164 46 N HN 0.310 nan 8.380 nan 0.000 0.480 47 V N 1.246 121.151 119.914 -0.015 0.000 2.680 47 V HA 0.598 4.706 4.120 -0.018 0.000 0.309 47 V C 0.009 176.093 176.094 -0.017 0.000 1.052 47 V CA -0.945 61.333 62.300 -0.036 0.000 0.908 47 V CB 2.242 34.035 31.823 -0.050 0.000 1.001 47 V HN 0.606 nan 8.190 nan 0.000 0.431 48 R N 1.582 122.074 120.500 -0.013 0.000 2.533 48 R HA 0.438 4.767 4.340 -0.018 0.000 0.288 48 R C -1.762 174.551 176.300 0.021 0.000 1.039 48 R CA -0.502 55.602 56.100 0.006 0.000 0.909 48 R CB 1.868 32.178 30.300 0.017 0.000 1.195 48 R HN 0.909 nan 8.270 nan 0.000 0.438 49 D N 2.034 122.447 120.400 0.021 0.000 2.411 49 D HA 0.038 4.667 4.640 -0.018 0.000 0.225 49 D C 0.725 177.063 176.300 0.062 0.000 1.156 49 D CA -0.160 53.863 54.000 0.038 0.000 0.874 49 D CB 0.703 41.514 40.800 0.018 0.000 1.034 49 D HN 0.571 nan 8.370 nan 0.000 0.502 50 H N 4.190 123.251 119.070 -0.015 0.000 2.561 50 H HA 0.114 4.660 4.556 -0.017 0.000 0.278 50 H C 0.835 176.147 175.328 -0.026 0.000 1.014 50 H CA 1.278 57.314 56.048 -0.019 0.000 1.211 50 H CB -0.118 29.635 29.762 -0.015 0.000 1.365 50 H HN 0.633 nan 8.280 nan 0.000 0.594 51 G N 0.740 109.603 108.800 0.106 0.000 2.698 51 G HA2 -0.208 3.741 3.960 -0.018 0.000 0.225 51 G HA3 -0.208 3.741 3.960 -0.018 0.000 0.225 51 G C -1.376 173.589 174.900 0.108 0.000 1.345 51 G CA -0.134 44.997 45.100 0.051 0.000 0.871 51 G HN 0.420 nan 8.290 nan 0.000 0.540 52 D N 1.165 121.586 120.400 0.035 0.000 2.373 52 D HA 0.457 5.086 4.640 -0.018 0.000 0.227 52 D C 1.288 177.534 176.300 -0.091 0.000 1.091 52 D CA -0.353 53.652 54.000 0.008 0.000 0.840 52 D CB 1.091 41.897 40.800 0.009 0.000 1.060 52 D HN 0.569 nan 8.370 nan 0.000 0.502 53 L N 0.999 122.128 121.223 -0.156 0.000 2.581 53 L HA 0.021 4.350 4.340 -0.018 0.000 0.299 53 L C 0.877 177.372 176.870 -0.624 0.000 1.261 53 L CA 0.238 54.850 54.840 -0.380 0.000 0.866 53 L CB -0.005 41.717 42.059 -0.562 0.000 1.113 53 L HN 0.346 nan 8.230 nan 0.000 0.514 54 A N 3.481 126.004 122.820 -0.494 0.000 2.276 54 A HA 0.673 4.982 4.320 -0.018 0.000 0.316 54 A C -0.846 176.488 177.584 -0.416 0.000 1.229 54 A CA -0.401 51.421 52.037 -0.358 0.000 0.851 54 A CB 0.232 19.136 19.000 -0.160 0.000 1.165 54 A HN 0.422 nan 8.150 nan 0.000 0.513 55 F N 2.020 122.003 119.950 0.054 0.000 2.420 55 F HA 0.444 4.967 4.527 -0.008 0.000 0.342 55 F C 0.524 176.359 175.800 0.059 0.000 1.113 55 F CA -0.929 57.107 58.000 0.059 0.000 1.059 55 F CB 2.015 41.102 39.000 0.146 0.000 1.128 55 F HN 0.430 nan 8.300 nan 0.000 0.475 56 V N 0.098 120.150 119.914 0.229 0.000 2.385 56 V HA 0.368 4.477 4.120 -0.018 0.000 0.269 56 V C -0.130 176.049 176.094 0.142 0.000 1.043 56 V CA -0.741 61.640 62.300 0.135 0.000 0.906 56 V CB 0.910 32.776 31.823 0.072 0.000 0.995 56 V HN 0.602 nan 8.190 nan 0.000 0.467 57 D N 4.342 124.821 120.400 0.132 0.000 2.359 57 D HA 0.156 4.785 4.640 -0.018 0.000 0.250 57 D C 0.299 176.648 176.300 0.081 0.000 1.264 57 D CA 0.165 54.236 54.000 0.118 0.000 0.911 57 D CB 1.613 42.473 40.800 0.101 0.000 1.056 57 D HN 0.568 nan 8.370 nan 0.000 0.499 58 V N 7.080 127.040 119.914 0.075 0.000 2.546 58 V HA -0.049 4.060 4.120 -0.018 0.000 0.279 58 V C -1.524 174.602 176.094 0.054 0.000 0.968 58 V CA -0.745 61.587 62.300 0.054 0.000 1.157 58 V CB -0.580 31.272 31.823 0.047 0.000 0.938 58 V HN 0.394 nan 8.190 nan 0.000 0.464 59 P HA -0.026 nan 4.420 nan 0.000 0.264 59 P C 0.306 177.632 177.300 0.043 0.000 1.193 59 P CA 0.201 63.326 63.100 0.041 0.000 0.763 59 P CB 0.199 31.920 31.700 0.034 0.000 0.810 60 N N 1.520 120.246 118.700 0.044 0.000 2.765 60 N HA -0.169 4.560 4.740 -0.018 0.000 0.254 60 N C -1.130 174.415 175.510 0.059 0.000 1.094 60 N CA 0.000 53.078 53.050 0.047 0.000 0.680 60 N CB -1.091 37.421 38.487 0.042 0.000 0.902 60 N HN 0.431 nan 8.380 nan 0.000 0.557 61 D N 1.228 121.668 120.400 0.066 0.000 2.522 61 D HA 0.139 4.768 4.640 -0.018 0.000 0.218 61 D C 0.083 176.440 176.300 0.095 0.000 1.149 61 D CA -0.049 54.002 54.000 0.085 0.000 0.981 61 D CB 0.433 41.288 40.800 0.091 0.000 1.041 61 D HN 0.434 nan 8.370 nan 0.000 0.518 62 S N 2.067 117.826 115.700 0.098 0.000 2.560 62 S HA 0.256 4.714 4.470 -0.018 0.000 0.284 62 S C -2.343 172.340 174.600 0.138 0.000 1.327 62 S CA -1.292 56.968 58.200 0.102 0.000 1.055 62 S CB 0.909 64.166 63.200 0.096 0.000 0.868 62 S HN 0.154 nan 8.310 nan 0.000 0.506 63 P HA 0.130 nan 4.420 nan 0.000 0.271 63 P C -0.665 176.746 177.300 0.186 0.000 1.233 63 P CA -0.243 62.945 63.100 0.146 0.000 0.764 63 P CB -0.063 31.690 31.700 0.088 0.000 0.825 64 F N 5.589 125.601 119.950 0.103 0.000 2.651 64 F HA 0.068 4.575 4.527 -0.035 0.000 0.347 64 F C 1.135 176.990 175.800 0.091 0.000 1.284 64 F CA 0.542 58.606 58.000 0.107 0.000 1.175 64 F CB -0.854 38.234 39.000 0.148 0.000 1.542 64 F HN 0.510 nan 8.300 nan 0.000 0.661 65 Q N 1.779 121.450 119.800 -0.215 0.000 1.509 65 Q HA -0.356 3.973 4.340 -0.018 0.000 0.310 65 Q C 1.327 177.290 176.000 -0.063 0.000 0.846 65 Q CA 1.869 57.537 55.803 -0.226 0.000 0.908 65 Q CB -1.416 27.078 28.738 -0.407 0.000 3.004 65 Q HN 0.591 nan 8.270 nan 0.000 0.574 66 I N 0.822 121.370 120.570 -0.037 0.000 2.296 66 I HA -0.011 4.148 4.170 -0.018 0.000 0.242 66 I C 1.111 177.271 176.117 0.073 0.000 1.087 66 I CA 0.401 61.711 61.300 0.018 0.000 1.393 66 I CB -0.086 37.923 38.000 0.016 0.000 1.093 66 I HN 0.192 nan 8.210 nan 0.000 0.421 67 V N 3.718 123.710 119.914 0.130 0.000 2.703 67 V HA -0.171 3.938 4.120 -0.018 0.000 0.300 67 V C 0.162 176.372 176.094 0.193 0.000 1.063 67 V CA 0.900 63.317 62.300 0.194 0.000 1.240 67 V CB -1.185 30.840 31.823 0.337 0.000 0.845 67 V HN 0.317 nan 8.190 nan 0.000 0.476 68 K N 3.807 124.294 120.400 0.145 0.000 2.123 68 K HA 0.434 4.743 4.320 -0.018 0.000 0.248 68 K C 0.608 177.301 176.600 0.155 0.000 0.969 68 K CA -0.742 55.622 56.287 0.128 0.000 0.882 68 K CB 0.558 33.101 32.500 0.072 0.000 1.080 68 K HN 0.663 nan 8.250 nan 0.000 0.441 69 N N 1.044 119.830 118.700 0.143 0.000 2.699 69 N HA -0.176 4.553 4.740 -0.018 0.000 0.256 69 N C -2.021 173.632 175.510 0.238 0.000 0.993 69 N CA -0.230 52.915 53.050 0.158 0.000 0.759 69 N CB -0.600 37.959 38.487 0.119 0.000 0.906 69 N HN 0.511 nan 8.380 nan 0.000 0.541 70 P HA -0.214 nan 4.420 nan 0.000 0.212 70 P C 0.987 178.441 177.300 0.258 0.000 1.180 70 P CA 1.383 64.733 63.100 0.416 0.000 0.906 70 P CB 0.082 32.003 31.700 0.369 0.000 0.782 71 R N 0.142 120.716 120.500 0.124 0.000 2.081 71 R HA -0.030 4.299 4.340 -0.018 0.000 0.235 71 R C 2.727 179.015 176.300 -0.020 0.000 1.131 71 R CA 1.617 57.716 56.100 -0.001 0.000 0.960 71 R CB -1.179 29.141 30.300 0.033 0.000 0.856 71 R HN 0.197 nan 8.270 nan 0.000 0.436 72 S N 0.750 116.496 115.700 0.077 0.000 2.365 72 S HA -0.138 4.321 4.470 -0.018 0.000 0.225 72 S C 2.176 176.836 174.600 0.100 0.000 1.039 72 S CA 1.575 59.850 58.200 0.125 0.000 1.033 72 S CB -0.278 63.041 63.200 0.199 0.000 0.887 72 S HN 0.091 nan 8.310 nan 0.000 0.447 73 V N 1.611 121.617 119.914 0.153 0.000 2.323 73 V HA -0.072 4.037 4.120 -0.018 0.000 0.244 73 V C 2.702 178.616 176.094 -0.300 0.000 1.041 73 V CA 1.770 64.085 62.300 0.024 0.000 1.025 73 V CB -1.651 30.425 31.823 0.420 0.000 0.656 73 V HN 0.568 nan 8.190 nan 0.000 0.451 74 G N 0.362 108.770 108.800 -0.653 0.000 2.529 74 G HA2 -0.402 3.546 3.960 -0.018 0.000 0.219 74 G HA3 -0.402 3.546 3.960 -0.018 0.000 0.219 74 G C 1.593 176.312 174.900 -0.303 0.000 1.177 74 G CA 1.578 46.137 45.100 -0.902 0.000 0.773 74 G HN 0.461 nan 8.290 nan 0.000 0.573 75 K N 1.264 121.497 120.400 -0.279 0.000 2.097 75 K HA 0.147 4.456 4.320 -0.018 0.000 0.206 75 K C 2.686 179.135 176.600 -0.251 0.000 1.049 75 K CA 1.597 57.737 56.287 -0.244 0.000 0.933 75 K CB -0.817 31.606 32.500 -0.128 0.000 0.717 75 K HN 0.219 nan 8.250 nan 0.000 0.442 76 A N 1.273 123.887 122.820 -0.344 0.000 1.851 76 A HA -0.220 4.089 4.320 -0.018 0.000 0.216 76 A C 2.050 179.435 177.584 -0.332 0.000 1.195 76 A CA 2.028 53.729 52.037 -0.560 0.000 0.622 76 A CB -0.864 17.159 19.000 -1.628 0.000 0.831 76 A HN 0.476 nan 8.150 nan 0.000 0.444 77 N N -0.667 117.861 118.700 -0.287 0.000 2.223 77 N HA -0.150 4.578 4.740 -0.018 0.000 0.185 77 N C 1.774 177.098 175.510 -0.310 0.000 1.016 77 N CA 1.308 54.349 53.050 -0.015 0.000 0.863 77 N CB -0.265 38.468 38.487 0.410 0.000 0.983 77 N HN 0.721 nan 8.380 nan 0.000 0.429 78 E N 1.227 120.936 120.200 -0.818 0.000 2.058 78 E HA -0.214 4.125 4.350 -0.018 0.000 0.194 78 E C 1.808 178.017 176.600 -0.651 0.000 0.997 78 E CA 1.204 56.720 56.400 -1.473 0.000 0.801 78 E CB 0.134 29.072 29.700 -1.270 0.000 0.746 78 E HN 0.410 nan 8.360 nan 0.000 0.450 79 Q N 0.122 119.723 119.800 -0.332 0.000 2.030 79 Q HA -0.217 4.112 4.340 -0.018 0.000 0.204 79 Q C 2.382 178.327 176.000 -0.092 0.000 0.986 79 Q CA 1.502 57.216 55.803 -0.148 0.000 0.843 79 Q CB -0.291 28.434 28.738 -0.023 0.000 0.904 79 Q HN 0.250 nan 8.270 nan 0.000 0.420 80 L N 0.977 122.191 121.223 -0.015 0.000 1.989 80 L HA -0.192 4.137 4.340 -0.018 0.000 0.211 80 L C 2.274 179.148 176.870 0.005 0.000 1.071 80 L CA 2.303 57.160 54.840 0.028 0.000 0.749 80 L CB -1.017 41.108 42.059 0.111 0.000 0.890 80 L HN 0.196 nan 8.230 nan 0.000 0.431 81 A N -0.685 122.143 122.820 0.014 0.000 1.997 81 A HA -0.215 4.094 4.320 -0.018 0.000 0.221 81 A C 2.403 180.004 177.584 0.029 0.000 1.172 81 A CA 2.240 54.331 52.037 0.091 0.000 0.645 81 A CB -1.206 17.940 19.000 0.245 0.000 0.813 81 A HN 0.662 nan 8.150 nan 0.000 0.454 82 A N -0.628 122.160 122.820 -0.053 0.000 1.832 82 A HA 0.028 4.337 4.320 -0.018 0.000 0.214 82 A C 2.207 179.777 177.584 -0.022 0.000 1.200 82 A CA 1.724 53.736 52.037 -0.041 0.000 0.610 82 A CB -1.141 17.811 19.000 -0.080 0.000 0.842 82 A HN 0.467 nan 8.150 nan 0.000 0.444 83 V N -0.134 119.754 119.914 -0.043 0.000 2.324 83 V HA -0.271 3.838 4.120 -0.018 0.000 0.250 83 V C 2.572 178.614 176.094 -0.086 0.000 1.060 83 V CA 2.103 64.357 62.300 -0.076 0.000 1.042 83 V CB -1.010 30.703 31.823 -0.184 0.000 0.650 83 V HN 0.360 nan 8.190 nan 0.000 0.450 84 V N 0.182 120.062 119.914 -0.055 0.000 2.220 84 V HA -0.296 3.813 4.120 -0.018 0.000 0.246 84 V C 2.762 178.868 176.094 0.020 0.000 1.049 84 V CA 2.243 64.530 62.300 -0.022 0.000 1.003 84 V CB -1.311 30.526 31.823 0.024 0.000 0.634 84 V HN 0.565 nan 8.190 nan 0.000 0.444 85 A N -0.094 122.756 122.820 0.050 0.000 1.884 85 A HA -0.362 3.947 4.320 -0.018 0.000 0.219 85 A C 2.166 179.778 177.584 0.046 0.000 1.197 85 A CA 2.613 54.691 52.037 0.068 0.000 0.637 85 A CB -0.736 18.303 19.000 0.066 0.000 0.827 85 A HN 0.626 nan 8.150 nan 0.000 0.450 86 E N -0.010 120.206 120.200 0.027 0.000 2.033 86 E HA -0.199 4.140 4.350 -0.018 0.000 0.199 86 E C 2.194 178.813 176.600 0.032 0.000 1.011 86 E CA 2.858 59.273 56.400 0.026 0.000 0.815 86 E CB -0.809 28.906 29.700 0.025 0.000 0.755 86 E HN 0.683 nan 8.360 nan 0.000 0.451 87 T N -1.641 112.928 114.554 0.024 0.000 2.962 87 T HA -0.098 4.241 4.350 -0.018 0.000 0.270 87 T C 1.796 176.525 174.700 0.049 0.000 1.088 87 T CA 0.977 63.097 62.100 0.033 0.000 1.127 87 T CB -0.129 68.747 68.868 0.013 0.000 0.883 87 T HN 0.031 nan 8.240 nan 0.000 0.493 88 Q N 1.281 121.119 119.800 0.062 0.000 2.119 88 Q HA -0.018 4.311 4.340 -0.018 0.000 0.201 88 Q C 2.335 178.396 176.000 0.103 0.000 0.972 88 Q CA 1.417 57.292 55.803 0.121 0.000 0.847 88 Q CB -0.345 28.507 28.738 0.190 0.000 0.903 88 Q HN 0.730 nan 8.270 nan 0.000 0.433 89 K N 0.779 121.211 120.400 0.054 0.000 2.063 89 K HA -0.115 4.194 4.320 -0.018 0.000 0.208 89 K C 0.696 177.313 176.600 0.030 0.000 1.048 89 K CA 1.294 57.592 56.287 0.019 0.000 0.928 89 K CB 0.006 32.515 32.500 0.014 0.000 0.713 89 K HN 0.146 nan 8.250 nan 0.000 0.442 90 N N 0.713 119.438 118.700 0.042 0.000 2.441 90 N HA 0.022 4.751 4.740 -0.018 0.000 0.225 90 N C 0.390 175.934 175.510 0.057 0.000 1.208 90 N CA 0.857 53.931 53.050 0.041 0.000 0.847 90 N CB 0.507 39.017 38.487 0.038 0.000 1.121 90 N HN 0.482 nan 8.380 nan 0.000 0.479 91 G N 1.542 110.390 108.800 0.080 0.000 2.309 91 G HA2 -0.330 3.619 3.960 -0.018 0.000 0.286 91 G HA3 -0.330 3.619 3.960 -0.018 0.000 0.286 91 G C 0.420 175.385 174.900 0.109 0.000 1.002 91 G CA 1.276 46.445 45.100 0.114 0.000 0.786 91 G HN 0.533 nan 8.290 nan 0.000 0.511 92 T N -1.593 113.016 114.554 0.091 0.000 2.875 92 T HA 0.677 5.016 4.350 -0.018 0.000 0.284 92 T C 0.568 175.318 174.700 0.083 0.000 0.995 92 T CA -1.003 61.142 62.100 0.075 0.000 1.060 92 T CB 1.810 70.707 68.868 0.049 0.000 0.967 92 T HN 0.375 nan 8.240 nan 0.000 0.476 93 I N 3.770 124.392 120.570 0.087 0.000 2.471 93 I HA 0.147 4.306 4.170 -0.018 0.000 0.286 93 I C 1.016 177.164 176.117 0.052 0.000 1.079 93 I CA -0.385 60.973 61.300 0.097 0.000 1.398 93 I CB 0.737 38.844 38.000 0.177 0.000 1.403 93 I HN 0.834 nan 8.210 nan 0.000 0.530 94 S N 6.169 121.876 115.700 0.012 0.000 2.499 94 S HA 0.504 4.963 4.470 -0.018 0.000 0.275 94 S C -0.441 174.185 174.600 0.044 0.000 1.257 94 S CA -0.776 57.421 58.200 -0.006 0.000 1.050 94 S CB 1.401 64.560 63.200 -0.069 0.000 0.937 94 S HN 0.347 nan 8.310 nan 0.000 0.490 95 V N 4.361 124.306 119.914 0.051 0.000 2.376 95 V HA 0.354 4.463 4.120 -0.018 0.000 0.287 95 V C -0.420 175.704 176.094 0.051 0.000 1.015 95 V CA -0.694 61.655 62.300 0.083 0.000 0.834 95 V CB 1.582 33.480 31.823 0.127 0.000 1.001 95 V HN 0.869 nan 8.190 nan 0.000 0.428 96 V N 6.674 126.621 119.914 0.055 0.000 2.427 96 V HA 0.471 4.580 4.120 -0.018 0.000 0.286 96 V C -0.087 176.036 176.094 0.048 0.000 1.034 96 V CA -0.517 61.818 62.300 0.057 0.000 0.893 96 V CB 1.710 33.585 31.823 0.086 0.000 0.982 96 V HN 0.618 nan 8.190 nan 0.000 0.452 97 L N 4.918 126.174 121.223 0.055 0.000 2.276 97 L HA 0.606 4.935 4.340 -0.018 0.000 0.286 97 L C 0.939 177.852 176.870 0.071 0.000 1.024 97 L CA -0.240 54.626 54.840 0.043 0.000 0.826 97 L CB 1.189 43.272 42.059 0.040 0.000 1.211 97 L HN 0.776 nan 8.230 nan 0.000 0.422 98 G N 1.476 110.308 108.800 0.053 0.000 2.616 98 G HA2 0.554 4.503 3.960 -0.018 0.000 0.268 98 G HA3 0.554 4.503 3.960 -0.018 0.000 0.268 98 G C 0.173 175.122 174.900 0.082 0.000 1.213 98 G CA 0.171 45.323 45.100 0.086 0.000 0.926 98 G HN 0.913 nan 8.290 nan 0.000 0.523 99 G N -0.234 108.628 108.800 0.103 0.000 2.764 99 G HA2 0.232 4.181 3.960 -0.018 0.000 0.686 99 G HA3 0.232 4.181 3.960 -0.018 0.000 0.686 99 G C -0.215 174.766 174.900 0.136 0.000 1.258 99 G CA 0.203 45.392 45.100 0.149 0.000 0.846 99 G HN 1.371 nan 8.290 nan 0.000 0.596 100 D N -0.114 120.384 120.400 0.163 0.000 2.368 100 D HA 0.152 4.781 4.640 -0.018 0.000 0.240 100 D C 1.201 177.667 176.300 0.276 0.000 1.169 100 D CA 0.161 54.288 54.000 0.211 0.000 0.906 100 D CB 0.327 41.262 40.800 0.225 0.000 1.187 100 D HN 0.635 nan 8.370 nan 0.000 0.435 101 H N -0.615 118.563 119.070 0.181 0.000 2.518 101 H HA -0.150 4.404 4.556 -0.004 0.000 0.292 101 H C 1.923 177.378 175.328 0.211 0.000 1.068 101 H CA 0.992 57.131 56.048 0.152 0.000 1.275 101 H CB 0.374 30.212 29.762 0.127 0.000 1.375 101 H HN 0.528 nan 8.280 nan 0.000 0.563 102 S N -0.095 115.828 115.700 0.371 0.000 2.399 102 S HA -0.175 4.284 4.470 -0.018 0.000 0.231 102 S C 1.982 176.722 174.600 0.233 0.000 1.022 102 S CA 0.910 59.270 58.200 0.268 0.000 0.983 102 S CB -0.124 63.252 63.200 0.294 0.000 0.803 102 S HN 0.307 nan 8.310 nan 0.000 0.480 103 M N 1.729 121.480 119.600 0.252 0.000 2.539 103 M HA 0.176 4.645 4.480 -0.018 0.000 0.261 103 M C 2.417 178.855 176.300 0.230 0.000 1.069 103 M CA 0.725 56.128 55.300 0.172 0.000 1.081 103 M CB -2.027 30.671 32.600 0.162 0.000 1.412 103 M HN 0.576 nan 8.290 nan 0.000 0.482 104 A N 1.077 124.082 122.820 0.309 0.000 1.892 104 A HA -0.202 4.107 4.320 -0.018 0.000 0.218 104 A C 2.237 180.002 177.584 0.302 0.000 1.188 104 A CA 1.613 53.862 52.037 0.353 0.000 0.631 104 A CB -0.805 18.451 19.000 0.428 0.000 0.822 104 A HN 0.470 nan 8.150 nan 0.000 0.447 105 I N -0.504 120.216 120.570 0.250 0.000 2.087 105 I HA -0.336 3.823 4.170 -0.018 0.000 0.240 105 I C 2.727 179.009 176.117 0.275 0.000 1.054 105 I CA 1.616 63.044 61.300 0.213 0.000 1.311 105 I CB -0.906 37.187 38.000 0.154 0.000 1.024 105 I HN 0.436 nan 8.210 nan 0.000 0.402 106 G N -0.557 108.455 108.800 0.353 0.000 2.418 106 G HA2 -0.296 3.653 3.960 -0.018 0.000 0.217 106 G HA3 -0.296 3.653 3.960 -0.018 0.000 0.217 106 G C 1.762 176.813 174.900 0.251 0.000 1.158 106 G CA 1.032 46.376 45.100 0.406 0.000 0.771 106 G HN 0.426 nan 8.290 nan 0.000 0.545 107 S N 0.427 116.252 115.700 0.208 0.000 2.353 107 S HA -0.121 4.338 4.470 -0.018 0.000 0.222 107 S C 2.427 177.075 174.600 0.080 0.000 1.035 107 S CA 1.445 59.744 58.200 0.164 0.000 1.025 107 S CB -0.322 63.019 63.200 0.235 0.000 0.902 107 S HN 0.374 nan 8.310 nan 0.000 0.440 108 I N 0.863 121.469 120.570 0.059 0.000 2.163 108 I HA -0.116 4.043 4.170 -0.018 0.000 0.240 108 I C 2.710 178.862 176.117 0.059 0.000 1.081 108 I CA 1.124 62.369 61.300 -0.091 0.000 1.353 108 I CB -1.040 36.976 38.000 0.027 0.000 1.054 108 I HN 0.294 nan 8.210 nan 0.000 0.407 109 S N 1.328 117.112 115.700 0.140 0.000 2.377 109 S HA -0.220 4.239 4.470 -0.018 0.000 0.224 109 S C 2.182 176.894 174.600 0.187 0.000 1.042 109 S CA 1.828 60.133 58.200 0.176 0.000 1.086 109 S CB -1.155 62.216 63.200 0.285 0.000 0.995 109 S HN 0.656 nan 8.310 nan 0.000 0.428 110 G N 0.798 109.723 108.800 0.207 0.000 2.599 110 G HA2 -0.355 3.594 3.960 -0.018 0.000 0.219 110 G HA3 -0.355 3.594 3.960 -0.018 0.000 0.219 110 G C 1.139 176.146 174.900 0.178 0.000 1.193 110 G CA 1.604 46.802 45.100 0.163 0.000 0.778 110 G HN 0.702 nan 8.290 nan 0.000 0.589 111 H N 0.784 119.881 119.070 0.045 0.000 2.289 111 H HA -0.156 4.388 4.556 -0.021 0.000 0.294 111 H C 2.930 178.304 175.328 0.076 0.000 1.095 111 H CA 1.250 57.329 56.048 0.051 0.000 1.256 111 H CB -0.041 29.689 29.762 -0.054 0.000 1.359 111 H HN 0.366 nan 8.280 nan 0.000 0.487 112 A N 1.290 124.164 122.820 0.090 0.000 1.903 112 A HA -0.281 4.028 4.320 -0.018 0.000 0.219 112 A C 2.403 180.013 177.584 0.042 0.000 1.191 112 A CA 1.958 54.003 52.037 0.014 0.000 0.638 112 A CB -0.674 18.343 19.000 0.028 0.000 0.823 112 A HN 0.506 nan 8.150 nan 0.000 0.451 113 R N -0.886 119.658 120.500 0.074 0.000 2.132 113 R HA -0.168 4.161 4.340 -0.018 0.000 0.233 113 R C 1.978 178.289 176.300 0.019 0.000 1.125 113 R CA 1.949 58.082 56.100 0.055 0.000 0.914 113 R CB -0.977 29.368 30.300 0.074 0.000 0.845 113 R HN 0.396 nan 8.270 nan 0.000 0.431 114 V N -0.267 119.661 119.914 0.025 0.000 2.626 114 V HA -0.159 3.950 4.120 -0.018 0.000 0.252 114 V C 0.271 176.201 176.094 -0.273 0.000 1.067 114 V CA 1.499 63.745 62.300 -0.091 0.000 1.081 114 V CB -0.632 31.167 31.823 -0.040 0.000 0.686 114 V HN 0.384 nan 8.190 nan 0.000 0.468 115 H N -0.482 118.598 119.070 0.016 0.000 2.538 115 H HA 0.223 4.767 4.556 -0.019 0.000 0.239 115 H C -1.902 173.360 175.328 -0.110 0.000 1.401 115 H CA -1.145 54.870 56.048 -0.054 0.000 1.499 115 H CB 1.375 31.075 29.762 -0.103 0.000 1.624 115 H HN 0.094 nan 8.280 nan 0.000 0.524 116 P HA -0.138 nan 4.420 nan 0.000 0.223 116 P C 0.674 177.977 177.300 0.004 0.000 1.151 116 P CA 1.036 64.140 63.100 0.007 0.000 0.787 116 P CB 0.554 32.259 31.700 0.008 0.000 0.788 117 D N 0.185 120.598 120.400 0.021 0.000 2.340 117 D HA -0.007 4.622 4.640 -0.018 0.000 0.220 117 D C 1.059 177.357 176.300 -0.002 0.000 1.039 117 D CA -0.148 53.860 54.000 0.013 0.000 0.866 117 D CB -0.777 40.038 40.800 0.025 0.000 0.913 117 D HN 0.152 nan 8.370 nan 0.000 0.523 118 L N 1.065 122.268 121.223 -0.033 0.000 2.492 118 L HA 0.183 4.512 4.340 -0.018 0.000 0.280 118 L C 0.314 177.182 176.870 -0.004 0.000 1.240 118 L CA -1.344 53.456 54.840 -0.068 0.000 0.831 118 L CB -0.047 41.867 42.059 -0.242 0.000 1.100 118 L HN 0.211 nan 8.230 nan 0.000 0.505 119 C N 0.305 119.631 119.300 0.044 0.000 2.630 119 C HA 0.962 5.411 4.460 -0.018 0.000 0.346 119 C C -0.064 175.018 174.990 0.154 0.000 1.245 119 C CA -0.880 58.192 59.018 0.090 0.000 1.804 119 C CB 1.218 29.016 27.740 0.098 0.000 2.279 119 C HN 0.830 nan 8.230 nan 0.000 0.498 120 V N 2.436 122.450 119.914 0.166 0.000 2.540 120 V HA 0.487 4.596 4.120 -0.018 0.000 0.302 120 V C -0.550 175.640 176.094 0.160 0.000 1.035 120 V CA -0.353 62.075 62.300 0.214 0.000 0.873 120 V CB 1.495 33.477 31.823 0.264 0.000 0.992 120 V HN 0.762 nan 8.190 nan 0.000 0.428 121 I N 4.087 124.734 120.570 0.129 0.000 2.330 121 I HA 0.257 4.416 4.170 -0.018 0.000 0.286 121 I C -0.513 175.641 176.117 0.063 0.000 1.025 121 I CA -0.379 60.960 61.300 0.066 0.000 1.197 121 I CB 1.205 39.206 38.000 0.002 0.000 1.358 121 I HN 0.748 nan 8.210 nan 0.000 0.467 122 W N 8.097 129.313 121.300 -0.139 0.000 2.291 122 W HA 0.451 5.097 4.660 -0.024 0.000 0.312 122 W C -1.336 175.157 176.519 -0.043 0.000 1.061 122 W CA -0.502 56.778 57.345 -0.108 0.000 1.296 122 W CB 1.686 30.968 29.460 -0.296 0.000 1.223 122 W HN 0.081 nan 8.180 nan 0.000 0.421 123 V N 7.230 127.023 119.914 -0.202 0.000 2.347 123 V HA 0.340 4.449 4.120 -0.018 0.000 0.280 123 V C -0.256 175.814 176.094 -0.040 0.000 1.021 123 V CA -0.019 62.122 62.300 -0.265 0.000 0.847 123 V CB 1.249 32.472 31.823 -0.999 0.000 0.990 123 V HN 0.489 nan 8.190 nan 0.000 0.444 124 D N 3.051 123.567 120.400 0.193 0.000 2.720 124 D HA 0.382 5.011 4.640 -0.018 0.000 0.239 124 D C 0.400 176.813 176.300 0.188 0.000 1.218 124 D CA 0.063 54.246 54.000 0.304 0.000 0.748 124 D CB 2.243 43.403 40.800 0.602 0.000 1.387 124 D HN 0.425 nan 8.370 nan 0.000 0.438 125 A N 1.317 124.148 122.820 0.018 0.000 2.067 125 A HA 0.084 4.393 4.320 -0.018 0.000 0.217 125 A C 0.371 177.655 177.584 -0.499 0.000 1.156 125 A CA 1.228 53.071 52.037 -0.324 0.000 0.683 125 A CB -0.447 18.217 19.000 -0.560 0.000 0.808 125 A HN 0.570 nan 8.150 nan 0.000 0.455 126 H N -2.586 116.539 119.070 0.092 0.000 2.676 126 H HA 0.498 5.051 4.556 -0.005 0.000 0.352 126 H C 1.220 176.544 175.328 -0.007 0.000 1.193 126 H CA 0.005 56.063 56.048 0.017 0.000 1.243 126 H CB 0.734 30.515 29.762 0.033 0.000 1.751 126 H HN 0.081 nan 8.280 nan 0.000 0.567 127 T N -3.129 111.369 114.554 -0.093 0.000 3.044 127 T HA -0.004 4.335 4.350 -0.018 0.000 0.255 127 T C 0.093 174.716 174.700 -0.128 0.000 1.073 127 T CA 0.345 62.198 62.100 -0.412 0.000 1.125 127 T CB -0.166 68.323 68.868 -0.631 0.000 0.908 127 T HN 0.655 nan 8.240 nan 0.000 0.480 128 D N 0.475 120.855 120.400 -0.033 0.000 2.811 128 D HA -0.153 4.476 4.640 -0.018 0.000 0.231 128 D C 0.176 176.387 176.300 -0.149 0.000 1.157 128 D CA 0.431 54.396 54.000 -0.057 0.000 0.716 128 D CB -1.589 39.250 40.800 0.065 0.000 1.077 128 D HN 0.551 nan 8.370 nan 0.000 0.428 129 I N -0.573 119.908 120.570 -0.149 0.000 3.877 129 I HA 0.011 4.170 4.170 -0.018 0.000 0.332 129 I C 0.293 176.333 176.117 -0.129 0.000 1.525 129 I CA -0.210 61.001 61.300 -0.147 0.000 1.146 129 I CB 0.080 38.006 38.000 -0.123 0.000 1.137 129 I HN -0.113 nan 8.210 nan 0.000 0.424 130 N N 1.888 120.523 118.700 -0.109 0.000 2.520 130 N HA 0.109 4.838 4.740 -0.018 0.000 0.273 130 N C -0.012 175.407 175.510 -0.153 0.000 1.155 130 N CA 0.278 53.269 53.050 -0.098 0.000 0.967 130 N CB 1.237 39.691 38.487 -0.057 0.000 1.092 130 N HN 0.231 nan 8.380 nan 0.000 0.457 131 T N 0.192 114.621 114.554 -0.209 0.000 2.918 131 T HA 0.326 4.665 4.350 -0.018 0.000 0.283 131 T C -1.786 172.783 174.700 -0.219 0.000 1.001 131 T CA -1.668 60.185 62.100 -0.412 0.000 1.041 131 T CB 1.678 70.229 68.868 -0.530 0.000 1.028 131 T HN 0.191 nan 8.240 nan 0.000 0.511 132 P HA -0.108 nan 4.420 nan 0.000 0.218 132 P C 1.367 178.695 177.300 0.046 0.000 1.147 132 P CA 1.102 64.230 63.100 0.047 0.000 0.827 132 P CB -0.068 31.773 31.700 0.236 0.000 0.778 133 L N -1.526 119.708 121.223 0.018 0.000 2.034 133 L HA -0.077 4.252 4.340 -0.018 0.000 0.203 133 L C 2.552 179.423 176.870 0.002 0.000 1.074 133 L CA 2.126 56.981 54.840 0.026 0.000 0.748 133 L CB -1.869 40.220 42.059 0.050 0.000 0.905 133 L HN 0.053 nan 8.230 nan 0.000 0.439 134 T N -2.982 111.563 114.554 -0.015 0.000 2.962 134 T HA -0.073 4.266 4.350 -0.018 0.000 0.270 134 T C 1.038 175.732 174.700 -0.010 0.000 1.088 134 T CA 0.614 62.707 62.100 -0.010 0.000 1.127 134 T CB -1.183 67.680 68.868 -0.008 0.000 0.883 134 T HN 0.408 nan 8.240 nan 0.000 0.493 135 T N 0.811 115.357 114.554 -0.012 0.000 2.937 135 T HA 0.199 4.538 4.350 -0.018 0.000 0.316 135 T C 0.975 175.681 174.700 0.009 0.000 1.079 135 T CA -0.219 61.882 62.100 0.002 0.000 1.131 135 T CB 0.940 69.817 68.868 0.014 0.000 1.000 135 T HN 0.147 nan 8.240 nan 0.000 0.549 136 S N 1.018 116.725 115.700 0.013 0.000 2.535 136 S HA 0.200 4.659 4.470 -0.018 0.000 0.214 136 S C 1.066 175.676 174.600 0.017 0.000 0.980 136 S CA -0.078 58.129 58.200 0.012 0.000 0.907 136 S CB -0.084 63.123 63.200 0.012 0.000 0.790 136 S HN 0.985 nan 8.310 nan 0.000 0.510 137 S N -0.447 115.268 115.700 0.025 0.000 2.745 137 S HA 0.731 5.190 4.470 -0.018 0.000 0.306 137 S C 0.454 175.076 174.600 0.038 0.000 1.137 137 S CA -0.372 57.845 58.200 0.029 0.000 0.900 137 S CB 1.367 64.589 63.200 0.036 0.000 1.176 137 S HN 0.106 nan 8.310 nan 0.000 0.520 138 G N 0.261 109.088 108.800 0.044 0.000 3.575 138 G HA2 0.198 4.146 3.960 -0.018 0.000 0.273 138 G HA3 0.198 4.146 3.960 -0.018 0.000 0.273 138 G C -0.337 174.606 174.900 0.072 0.000 1.053 138 G CA -0.565 44.573 45.100 0.064 0.000 0.803 138 G HN 0.589 nan 8.290 nan 0.000 0.528 139 N N 1.460 120.199 118.700 0.065 0.000 2.416 139 N HA 0.099 4.828 4.740 -0.018 0.000 0.265 139 N C 1.317 176.909 175.510 0.137 0.000 1.195 139 N CA -0.060 53.036 53.050 0.078 0.000 0.943 139 N CB 1.823 40.339 38.487 0.048 0.000 1.115 139 N HN 0.103 nan 8.380 nan 0.000 0.481 140 L N 1.624 122.908 121.223 0.103 0.000 2.265 140 L HA -0.172 4.157 4.340 -0.018 0.000 0.215 140 L C 1.996 178.941 176.870 0.125 0.000 1.117 140 L CA 1.016 55.882 54.840 0.043 0.000 0.782 140 L CB -0.527 41.533 42.059 0.002 0.000 0.914 140 L HN 0.713 nan 8.230 nan 0.000 0.441 141 H N -1.603 117.493 119.070 0.044 0.000 2.568 141 H HA 0.009 4.541 4.556 -0.041 0.000 0.281 141 H C 1.510 176.878 175.328 0.066 0.000 1.028 141 H CA 0.459 56.560 56.048 0.088 0.000 1.199 141 H CB -0.018 29.803 29.762 0.098 0.000 1.352 141 H HN 0.224 nan 8.280 nan 0.000 0.605 142 G N -0.168 108.667 108.800 0.059 0.000 3.596 142 G HA2 0.065 4.014 3.960 -0.018 0.000 0.274 142 G HA3 0.065 4.014 3.960 -0.018 0.000 0.274 142 G C 0.603 175.474 174.900 -0.048 0.000 1.007 142 G CA -0.298 44.753 45.100 -0.082 0.000 0.825 142 G HN 0.464 nan 8.290 nan 0.000 0.508 143 Q N -0.318 119.454 119.800 -0.046 0.000 2.127 143 Q HA 0.105 4.433 4.340 -0.018 0.000 0.222 143 Q C -1.439 174.520 176.000 -0.069 0.000 0.794 143 Q CA -0.981 54.783 55.803 -0.066 0.000 1.010 143 Q CB 1.069 29.780 28.738 -0.044 0.000 1.170 143 Q HN 0.205 nan 8.270 nan 0.000 0.479 144 P HA -0.244 nan 4.420 nan 0.000 0.214 144 P C 1.463 178.742 177.300 -0.035 0.000 1.172 144 P CA 1.414 64.495 63.100 -0.032 0.000 0.925 144 P CB 0.037 31.805 31.700 0.113 0.000 0.793 145 V N -0.324 119.456 119.914 -0.223 0.000 2.453 145 V HA -0.306 3.803 4.120 -0.018 0.000 0.252 145 V C 2.440 178.480 176.094 -0.090 0.000 1.068 145 V CA 2.152 64.291 62.300 -0.267 0.000 1.070 145 V CB -1.927 29.629 31.823 -0.445 0.000 0.664 145 V HN 0.146 nan 8.190 nan 0.000 0.461 146 A N -0.064 122.729 122.820 -0.046 0.000 1.858 146 A HA -0.164 4.145 4.320 -0.018 0.000 0.216 146 A C 1.988 179.611 177.584 0.064 0.000 1.190 146 A CA 1.858 53.855 52.037 -0.067 0.000 0.617 146 A CB -0.719 18.128 19.000 -0.256 0.000 0.827 146 A HN 0.448 nan 8.150 nan 0.000 0.443 147 F N -0.067 119.837 119.950 -0.077 0.000 2.216 147 F HA -0.056 4.435 4.527 -0.060 0.000 0.300 147 F C 1.994 177.792 175.800 -0.004 0.000 1.085 147 F CA 1.018 59.036 58.000 0.030 0.000 1.326 147 F CB -0.523 38.431 39.000 -0.076 0.000 1.027 147 F HN 0.079 nan 8.300 nan 0.000 0.497 148 L N -0.986 120.333 121.223 0.161 0.000 2.341 148 L HA 0.003 4.332 4.340 -0.018 0.000 0.214 148 L C 0.850 177.744 176.870 0.039 0.000 1.115 148 L CA 0.112 54.998 54.840 0.077 0.000 0.820 148 L CB -0.173 41.931 42.059 0.076 0.000 0.944 148 L HN -0.027 nan 8.230 nan 0.000 0.452 149 L N 0.831 122.073 121.223 0.032 0.000 2.367 149 L HA 0.060 4.389 4.340 -0.018 0.000 0.275 149 L C 1.212 178.092 176.870 0.017 0.000 1.129 149 L CA -0.156 54.691 54.840 0.013 0.000 0.839 149 L CB 1.125 43.181 42.059 -0.005 0.000 1.133 149 L HN 0.140 nan 8.230 nan 0.000 0.453 150 K N 2.651 123.054 120.400 0.004 0.000 1.973 150 K HA -0.154 4.154 4.320 -0.018 0.000 0.210 150 K C 1.561 178.157 176.600 -0.006 0.000 1.045 150 K CA 1.294 57.577 56.287 -0.006 0.000 0.937 150 K CB -0.071 32.424 32.500 -0.008 0.000 0.721 150 K HN 0.528 nan 8.250 nan 0.000 0.438 151 E N 1.215 121.412 120.200 -0.005 0.000 2.253 151 E HA -0.161 4.178 4.350 -0.018 0.000 0.202 151 E C 1.693 178.298 176.600 0.007 0.000 1.014 151 E CA 0.914 57.309 56.400 -0.008 0.000 0.823 151 E CB -0.349 29.341 29.700 -0.017 0.000 0.736 151 E HN 0.243 nan 8.360 nan 0.000 0.478 152 L N 0.091 121.336 121.223 0.036 0.000 2.628 152 L HA 0.127 4.456 4.340 -0.018 0.000 0.229 152 L C 0.780 177.750 176.870 0.166 0.000 1.137 152 L CA -0.251 54.658 54.840 0.115 0.000 0.909 152 L CB 0.057 42.181 42.059 0.108 0.000 1.137 152 L HN -0.072 nan 8.230 nan 0.000 0.470 153 K N 0.526 120.934 120.400 0.013 0.000 2.368 153 K HA 0.257 4.566 4.320 -0.018 0.000 0.282 153 K C 1.257 177.749 176.600 -0.180 0.000 1.035 153 K CA 0.899 57.110 56.287 -0.126 0.000 0.973 153 K CB 0.584 33.021 32.500 -0.106 0.000 0.957 153 K HN 0.163 nan 8.250 nan 0.000 0.474 154 G N 3.946 112.523 108.800 -0.373 0.000 2.347 154 G HA2 -0.294 3.655 3.960 -0.018 0.000 0.247 154 G HA3 -0.294 3.655 3.960 -0.018 0.000 0.247 154 G C 0.699 175.478 174.900 -0.200 0.000 1.037 154 G CA 0.203 45.129 45.100 -0.290 0.000 0.622 154 G HN 0.652 nan 8.290 nan 0.000 0.521 155 K N 0.496 120.860 120.400 -0.060 0.000 2.675 155 K HA 0.191 4.500 4.320 -0.018 0.000 0.194 155 K C 0.411 177.174 176.600 0.272 0.000 1.029 155 K CA 1.296 57.651 56.287 0.114 0.000 0.980 155 K CB -1.026 31.573 32.500 0.164 0.000 0.803 155 K HN 0.958 nan 8.250 nan 0.000 0.493 156 F N -2.311 117.597 119.950 -0.069 0.000 2.725 156 F HA 0.402 4.959 4.527 0.050 0.000 0.309 156 F C -2.948 172.830 175.800 -0.037 0.000 1.132 156 F CA -2.729 55.240 58.000 -0.052 0.000 0.957 156 F CB 0.221 39.172 39.000 -0.083 0.000 1.286 156 F HN -0.259 nan 8.300 nan 0.000 0.440 157 P HA 0.082 nan 4.420 nan 0.000 0.276 157 P C -1.040 176.247 177.300 -0.022 0.000 1.264 157 P CA 0.031 63.201 63.100 0.116 0.000 0.815 157 P CB 0.633 32.553 31.700 0.366 0.000 1.121 158 D N -0.360 120.029 120.400 -0.020 0.000 2.349 158 D HA 0.274 4.903 4.640 -0.018 0.000 0.232 158 D C -0.214 175.847 176.300 -0.399 0.000 1.071 158 D CA -0.330 53.563 54.000 -0.178 0.000 0.832 158 D CB 1.436 42.148 40.800 -0.147 0.000 1.086 158 D HN -0.019 nan 8.370 nan 0.000 0.504 159 V N 3.660 123.405 119.914 -0.281 0.000 2.649 159 V HA 0.196 4.305 4.120 -0.018 0.000 0.292 159 V C -2.035 174.008 176.094 -0.085 0.000 1.055 159 V CA -1.548 60.505 62.300 -0.413 0.000 1.023 159 V CB 0.902 32.850 31.823 0.209 0.000 0.992 159 V HN 0.341 nan 8.190 nan 0.000 0.480 160 P HA 0.275 nan 4.420 nan 0.000 0.266 160 P C 0.905 178.232 177.300 0.045 0.000 1.215 160 P CA 1.348 64.432 63.100 -0.027 0.000 0.763 160 P CB 0.596 32.292 31.700 -0.007 0.000 0.806 161 G N 2.396 111.200 108.800 0.007 0.000 2.254 161 G HA2 -0.294 3.655 3.960 -0.018 0.000 0.225 161 G HA3 -0.294 3.655 3.960 -0.018 0.000 0.225 161 G C 0.517 175.368 174.900 -0.082 0.000 1.003 161 G CA -0.393 44.647 45.100 -0.099 0.000 0.622 161 G HN 0.442 nan 8.290 nan 0.000 0.507 162 F N 2.702 122.771 119.950 0.198 0.000 2.645 162 F HA 0.276 4.817 4.527 0.024 0.000 0.300 162 F C 2.329 178.073 175.800 -0.093 0.000 1.115 162 F CA 0.811 58.852 58.000 0.068 0.000 1.355 162 F CB 0.553 39.729 39.000 0.294 0.000 1.026 162 F HN 0.256 nan 8.300 nan 0.000 0.536 163 S N 0.511 116.300 115.700 0.148 0.000 2.399 163 S HA -0.213 4.245 4.470 -0.018 0.000 0.231 163 S C 1.874 176.524 174.600 0.082 0.000 1.022 163 S CA 1.077 59.331 58.200 0.090 0.000 0.983 163 S CB -0.907 62.358 63.200 0.108 0.000 0.803 163 S HN 0.712 nan 8.310 nan 0.000 0.480 164 W N 2.149 123.482 121.300 0.055 0.000 2.519 164 W HA 0.306 4.958 4.660 -0.015 0.000 0.266 164 W C 0.011 176.580 176.519 0.083 0.000 1.253 164 W CA -0.398 56.976 57.345 0.048 0.000 1.274 164 W CB -1.243 28.230 29.460 0.022 0.000 1.114 164 W HN -0.012 nan 8.180 nan 0.000 0.596 165 V N 3.178 122.635 119.914 -0.762 0.000 2.673 165 V HA 0.076 4.185 4.120 -0.018 0.000 0.303 165 V C 0.292 176.262 176.094 -0.208 0.000 1.046 165 V CA 0.953 62.877 62.300 -0.628 0.000 1.126 165 V CB 0.833 32.341 31.823 -0.525 0.000 0.934 165 V HN 0.025 nan 8.190 nan 0.000 0.487 166 T N 6.693 121.177 114.554 -0.117 0.000 2.963 166 T HA 0.310 4.649 4.350 -0.018 0.000 0.328 166 T C -2.560 172.120 174.700 -0.033 0.000 1.048 166 T CA -1.090 60.980 62.100 -0.050 0.000 1.033 166 T CB 1.321 70.188 68.868 -0.003 0.000 1.010 166 T HN 0.445 nan 8.240 nan 0.000 0.469 167 P HA -0.068 nan 4.420 nan 0.000 0.252 167 P C 0.928 178.227 177.300 -0.002 0.000 1.136 167 P CA 0.164 63.257 63.100 -0.012 0.000 0.778 167 P CB -0.147 31.540 31.700 -0.022 0.000 0.722 168 C N 4.098 123.405 119.300 0.011 0.000 2.906 168 C HA 0.433 4.882 4.460 -0.018 0.000 0.274 168 C C 0.645 175.643 174.990 0.013 0.000 1.257 168 C CA -0.492 58.535 59.018 0.015 0.000 1.695 168 C CB -1.143 26.612 27.740 0.025 0.000 1.958 168 C HN 0.493 nan 8.230 nan 0.000 0.619 169 I N -0.215 120.364 120.570 0.014 0.000 2.913 169 I HA 0.683 4.842 4.170 -0.018 0.000 0.302 169 I C -0.698 175.425 176.117 0.010 0.000 1.246 169 I CA -0.587 60.722 61.300 0.015 0.000 1.010 169 I CB 1.344 39.359 38.000 0.026 0.000 1.259 169 I HN 0.212 nan 8.210 nan 0.000 0.434 170 S N 2.178 117.885 115.700 0.012 0.000 2.578 170 S HA 0.746 5.205 4.470 -0.018 0.000 0.301 170 S C 1.036 175.650 174.600 0.024 0.000 1.091 170 S CA -0.122 58.084 58.200 0.010 0.000 1.032 170 S CB 1.865 65.069 63.200 0.006 0.000 1.064 170 S HN 1.325 nan 8.310 nan 0.000 0.508 171 A N 0.836 123.670 122.820 0.024 0.000 2.204 171 A HA -0.106 4.203 4.320 -0.018 0.000 0.220 171 A C 1.640 179.285 177.584 0.102 0.000 1.165 171 A CA 1.655 53.721 52.037 0.048 0.000 0.671 171 A CB -0.709 18.312 19.000 0.036 0.000 0.792 171 A HN 0.668 nan 8.150 nan 0.000 0.473 172 K N -0.348 120.104 120.400 0.086 0.000 2.397 172 K HA 0.131 4.440 4.320 -0.018 0.000 0.202 172 K C 0.053 176.699 176.600 0.076 0.000 1.022 172 K CA 0.382 56.735 56.287 0.110 0.000 1.141 172 K CB 0.309 32.820 32.500 0.018 0.000 0.857 172 K HN 0.383 nan 8.250 nan 0.000 0.514 173 D N -0.658 119.797 120.400 0.091 0.000 2.449 173 D HA 0.126 4.755 4.640 -0.018 0.000 0.210 173 D C 0.023 176.397 176.300 0.122 0.000 1.094 173 D CA 0.053 54.102 54.000 0.081 0.000 0.846 173 D CB 1.145 41.972 40.800 0.046 0.000 1.003 173 D HN 0.177 nan 8.370 nan 0.000 0.504 174 I N 0.869 121.512 120.570 0.123 0.000 2.646 174 I HA 0.374 4.533 4.170 -0.018 0.000 0.299 174 I C -1.493 174.665 176.117 0.069 0.000 1.036 174 I CA -0.800 60.539 61.300 0.065 0.000 1.074 174 I CB 2.325 40.279 38.000 -0.076 0.000 1.258 174 I HN -0.412 nan 8.210 nan 0.000 0.430 175 V N 6.572 126.503 119.914 0.028 0.000 2.686 175 V HA 0.389 4.498 4.120 -0.018 0.000 0.306 175 V C -1.160 174.970 176.094 0.060 0.000 1.065 175 V CA -0.531 61.805 62.300 0.059 0.000 0.894 175 V CB 1.775 33.679 31.823 0.134 0.000 1.004 175 V HN 0.547 nan 8.190 nan 0.000 0.424 176 Y N 4.306 124.727 120.300 0.203 0.000 2.376 176 Y HA 0.735 5.267 4.550 -0.031 0.000 0.325 176 Y C 0.254 176.307 175.900 0.255 0.000 1.199 176 Y CA -0.704 57.535 58.100 0.232 0.000 1.206 176 Y CB 1.613 40.171 38.460 0.162 0.000 1.229 176 Y HN 0.415 nan 8.280 nan 0.000 0.480 177 I N 1.300 122.096 120.570 0.376 0.000 2.611 177 I HA 0.412 4.571 4.170 -0.018 0.000 0.287 177 I C 0.274 176.479 176.117 0.146 0.000 1.184 177 I CA -0.132 61.301 61.300 0.222 0.000 1.054 177 I CB 1.951 39.973 38.000 0.038 0.000 1.257 177 I HN 0.811 nan 8.210 nan 0.000 0.435 178 G N 5.336 114.214 108.800 0.130 0.000 2.541 178 G HA2 -0.164 3.785 3.960 -0.018 0.000 0.201 178 G HA3 -0.164 3.785 3.960 -0.018 0.000 0.201 178 G C 0.265 175.178 174.900 0.021 0.000 1.026 178 G CA -0.732 44.412 45.100 0.072 0.000 0.687 178 G HN 0.445 nan 8.290 nan 0.000 0.492 179 L N 1.338 122.562 121.223 0.002 0.000 2.931 179 L HA -0.008 4.321 4.340 -0.018 0.000 0.321 179 L C 1.687 178.471 176.870 -0.144 0.000 1.210 179 L CA 1.876 56.636 54.840 -0.135 0.000 0.856 179 L CB 0.027 41.920 42.059 -0.277 0.000 1.164 179 L HN 0.786 nan 8.230 nan 0.000 0.527 180 R N 0.247 120.636 120.500 -0.184 0.000 2.395 180 R HA 0.189 4.518 4.340 -0.018 0.000 0.280 180 R C -0.604 175.601 176.300 -0.158 0.000 0.742 180 R CA -0.427 55.583 56.100 -0.150 0.000 0.969 180 R CB 0.120 30.359 30.300 -0.102 0.000 1.679 180 R HN 0.519 nan 8.270 nan 0.000 0.480 181 D N 1.323 121.610 120.400 -0.188 0.000 2.823 181 D HA 0.180 4.809 4.640 -0.018 0.000 0.255 181 D C -1.321 174.926 176.300 -0.090 0.000 1.257 181 D CA -0.248 53.681 54.000 -0.118 0.000 0.803 181 D CB 1.554 42.300 40.800 -0.090 0.000 1.384 181 D HN 0.071 nan 8.370 nan 0.000 0.541 182 V N 1.947 121.777 119.914 -0.140 0.000 2.370 182 V HA 0.379 4.488 4.120 -0.018 0.000 0.279 182 V C 0.636 176.684 176.094 -0.077 0.000 1.029 182 V CA -0.966 61.252 62.300 -0.137 0.000 0.870 182 V CB 1.469 33.149 31.823 -0.238 0.000 0.984 182 V HN 0.310 nan 8.190 nan 0.000 0.451 183 D N 5.907 126.287 120.400 -0.033 0.000 2.400 183 D HA 0.103 4.732 4.640 -0.018 0.000 0.238 183 D C -1.400 174.916 176.300 0.027 0.000 1.157 183 D CA -1.109 52.889 54.000 -0.004 0.000 0.889 183 D CB 1.549 42.350 40.800 0.002 0.000 1.199 183 D HN 0.257 nan 8.370 nan 0.000 0.436 184 P HA -0.153 nan 4.420 nan 0.000 0.215 184 P C 1.313 178.675 177.300 0.104 0.000 1.157 184 P CA 1.619 64.764 63.100 0.075 0.000 0.874 184 P CB 0.154 31.872 31.700 0.029 0.000 0.790 185 G N -0.069 108.771 108.800 0.066 0.000 2.552 185 G HA2 -0.291 3.658 3.960 -0.018 0.000 0.216 185 G HA3 -0.291 3.658 3.960 -0.018 0.000 0.216 185 G C 1.464 176.427 174.900 0.105 0.000 1.240 185 G CA 0.982 46.139 45.100 0.096 0.000 0.796 185 G HN 0.239 nan 8.290 nan 0.000 0.568 186 E N -0.637 119.584 120.200 0.034 0.000 2.113 186 E HA -0.310 4.028 4.350 -0.018 0.000 0.210 186 E C 2.078 178.684 176.600 0.010 0.000 1.040 186 E CA 1.549 57.938 56.400 -0.019 0.000 0.847 186 E CB -0.385 29.277 29.700 -0.063 0.000 0.755 186 E HN 0.701 nan 8.360 nan 0.000 0.459 187 H N -0.875 118.155 119.070 -0.067 0.000 2.267 187 H HA -0.232 4.309 4.556 -0.025 0.000 0.297 187 H C 2.293 177.621 175.328 -0.001 0.000 1.080 187 H CA 1.819 57.824 56.048 -0.072 0.000 1.278 187 H CB -0.207 29.528 29.762 -0.045 0.000 1.365 187 H HN 0.215 nan 8.280 nan 0.000 0.489 188 Y N 1.616 121.827 120.300 -0.148 0.000 2.002 188 Y HA -0.326 4.208 4.550 -0.027 0.000 0.268 188 Y C 2.604 178.419 175.900 -0.141 0.000 1.177 188 Y CA 2.155 60.134 58.100 -0.201 0.000 1.111 188 Y CB -0.967 37.431 38.460 -0.103 0.000 0.952 188 Y HN 0.246 nan 8.280 nan 0.000 0.491 189 I N 0.488 120.896 120.570 -0.269 0.000 2.145 189 I HA -0.373 3.786 4.170 -0.018 0.000 0.244 189 I C 2.585 178.557 176.117 -0.241 0.000 1.075 189 I CA 2.391 63.498 61.300 -0.323 0.000 1.332 189 I CB -0.763 37.155 38.000 -0.138 0.000 1.033 189 I HN 0.501 nan 8.210 nan 0.000 0.410 190 I N -1.546 118.939 120.570 -0.141 0.000 2.439 190 I HA -0.151 4.008 4.170 -0.018 0.000 0.251 190 I C 2.329 178.425 176.117 -0.035 0.000 1.139 190 I CA 1.392 62.660 61.300 -0.053 0.000 1.438 190 I CB -0.398 37.585 38.000 -0.029 0.000 1.085 190 I HN 0.022 nan 8.210 nan 0.000 0.427 191 K N 1.029 121.357 120.400 -0.119 0.000 2.228 191 K HA 0.016 4.325 4.320 -0.018 0.000 0.202 191 K C 2.113 178.621 176.600 -0.153 0.000 1.051 191 K CA 1.438 57.657 56.287 -0.113 0.000 0.960 191 K CB -0.374 31.969 32.500 -0.261 0.000 0.743 191 K HN 0.396 nan 8.250 nan 0.000 0.458 192 T N 1.582 115.970 114.554 -0.277 0.000 2.732 192 T HA -0.052 4.287 4.350 -0.018 0.000 0.261 192 T C 1.379 175.971 174.700 -0.179 0.000 1.040 192 T CA 0.813 62.734 62.100 -0.300 0.000 1.145 192 T CB 0.005 68.502 68.868 -0.619 0.000 0.866 192 T HN -0.033 nan 8.240 nan 0.000 0.427 193 L N 1.063 122.190 121.223 -0.160 0.000 2.627 193 L HA 0.337 4.666 4.340 -0.018 0.000 0.233 193 L C 1.564 178.410 176.870 -0.040 0.000 1.144 193 L CA 0.093 54.882 54.840 -0.086 0.000 0.892 193 L CB -1.354 40.663 42.059 -0.071 0.000 1.039 193 L HN 0.374 nan 8.230 nan 0.000 0.442 194 G N 1.074 109.848 108.800 -0.044 0.000 2.369 194 G HA2 -0.295 3.654 3.960 -0.018 0.000 0.286 194 G HA3 -0.295 3.654 3.960 -0.018 0.000 0.286 194 G C 0.216 175.118 174.900 0.004 0.000 0.938 194 G CA 0.124 45.211 45.100 -0.022 0.000 1.271 194 G HN 0.363 nan 8.290 nan 0.000 0.488 195 I N 0.036 120.632 120.570 0.043 0.000 2.365 195 I HA 0.292 4.451 4.170 -0.018 0.000 0.291 195 I C 0.665 176.786 176.117 0.007 0.000 1.004 195 I CA -1.046 60.302 61.300 0.081 0.000 1.311 195 I CB 1.406 39.506 38.000 0.166 0.000 1.401 195 I HN 0.103 nan 8.210 nan 0.000 0.491 196 K N 6.909 127.217 120.400 -0.154 0.000 2.368 196 K HA 0.264 4.573 4.320 -0.018 0.000 0.282 196 K C -1.148 175.281 176.600 -0.286 0.000 1.035 196 K CA 0.305 56.289 56.287 -0.506 0.000 0.973 196 K CB 0.298 32.128 32.500 -1.116 0.000 0.957 196 K HN 0.470 nan 8.250 nan 0.000 0.474 197 Y N 0.980 121.051 120.300 -0.382 0.000 2.689 197 Y HA 0.616 5.159 4.550 -0.011 0.000 0.333 197 Y C -1.587 174.005 175.900 -0.513 0.000 1.208 197 Y CA -1.827 56.163 58.100 -0.184 0.000 1.055 197 Y CB 0.862 39.334 38.460 0.020 0.000 1.304 197 Y HN 0.287 nan 8.280 nan 0.000 0.455 198 F N 1.773 121.913 119.950 0.316 0.000 2.824 198 F HA 0.519 5.034 4.527 -0.021 0.000 0.375 198 F C 0.272 176.183 175.800 0.184 0.000 1.190 198 F CA -0.658 57.453 58.000 0.185 0.000 1.180 198 F CB 1.486 40.511 39.000 0.042 0.000 1.477 198 F HN 0.729 nan 8.300 nan 0.000 0.542 199 S N 2.381 118.273 115.700 0.320 0.000 2.608 199 S HA 0.178 4.637 4.470 -0.018 0.000 0.261 199 S C 1.591 176.255 174.600 0.107 0.000 1.314 199 S CA -0.723 57.539 58.200 0.103 0.000 0.992 199 S CB 0.772 63.955 63.200 -0.029 0.000 0.935 199 S HN 0.492 nan 8.310 nan 0.000 0.564 200 M N 1.379 121.006 119.600 0.044 0.000 2.192 200 M HA -0.104 4.365 4.480 -0.018 0.000 0.259 200 M C 2.233 178.563 176.300 0.050 0.000 1.071 200 M CA 2.100 57.427 55.300 0.044 0.000 1.082 200 M CB -2.596 30.014 32.600 0.016 0.000 1.373 200 M HN 0.910 nan 8.290 nan 0.000 0.408 201 T N -0.427 114.153 114.554 0.042 0.000 2.746 201 T HA -0.145 4.194 4.350 -0.018 0.000 0.267 201 T C 1.716 176.456 174.700 0.067 0.000 1.039 201 T CA 1.477 63.602 62.100 0.041 0.000 1.142 201 T CB -0.251 68.634 68.868 0.030 0.000 0.866 201 T HN 0.270 nan 8.240 nan 0.000 0.444 202 E N 0.997 121.263 120.200 0.109 0.000 2.031 202 E HA -0.062 4.277 4.350 -0.018 0.000 0.193 202 E C 2.478 179.166 176.600 0.147 0.000 0.994 202 E CA 0.755 57.244 56.400 0.148 0.000 0.800 202 E CB -0.963 28.878 29.700 0.235 0.000 0.752 202 E HN 0.324 nan 8.360 nan 0.000 0.447 203 V N 1.819 121.815 119.914 0.137 0.000 2.332 203 V HA -0.291 3.817 4.120 -0.018 0.000 0.248 203 V C 1.717 177.829 176.094 0.030 0.000 1.055 203 V CA 2.113 64.451 62.300 0.064 0.000 1.038 203 V CB -0.583 31.267 31.823 0.045 0.000 0.651 203 V HN 0.229 nan 8.190 nan 0.000 0.450 204 D N -0.065 120.357 120.400 0.036 0.000 2.117 204 D HA -0.191 4.438 4.640 -0.018 0.000 0.197 204 D C 2.209 178.520 176.300 0.018 0.000 0.987 204 D CA 1.645 55.657 54.000 0.021 0.000 0.829 204 D CB -0.168 40.645 40.800 0.022 0.000 0.961 204 D HN 0.483 nan 8.370 nan 0.000 0.460 205 K N 0.578 120.996 120.400 0.031 0.000 2.057 205 K HA -0.084 4.225 4.320 -0.018 0.000 0.206 205 K C 2.184 178.798 176.600 0.023 0.000 1.050 205 K CA 0.773 57.077 56.287 0.027 0.000 0.935 205 K CB 0.043 32.565 32.500 0.036 0.000 0.715 205 K HN 0.130 nan 8.250 nan 0.000 0.439 206 L N -0.639 120.603 121.223 0.032 0.000 2.316 206 L HA 0.241 4.570 4.340 -0.018 0.000 0.207 206 L C 0.684 177.538 176.870 -0.027 0.000 1.070 206 L CA 0.299 55.149 54.840 0.016 0.000 0.820 206 L CB 0.076 42.165 42.059 0.050 0.000 0.992 206 L HN 0.429 nan 8.230 nan 0.000 0.466 207 G N 0.421 109.193 108.800 -0.046 0.000 3.225 207 G HA2 -0.180 3.769 3.960 -0.018 0.000 0.686 207 G HA3 -0.180 3.769 3.960 -0.018 0.000 0.686 207 G C 0.089 174.897 174.900 -0.154 0.000 1.105 207 G CA -0.286 44.756 45.100 -0.096 0.000 0.831 207 G HN -0.008 nan 8.290 nan 0.000 0.578 208 I N 2.758 123.213 120.570 -0.193 0.000 2.147 208 I HA -0.157 4.002 4.170 -0.018 0.000 0.245 208 I C 2.712 178.651 176.117 -0.296 0.000 1.059 208 I CA 3.659 64.818 61.300 -0.235 0.000 1.320 208 I CB -0.687 37.165 38.000 -0.247 0.000 1.021 208 I HN 1.122 nan 8.210 nan 0.000 0.415 209 G N -0.134 108.381 108.800 -0.474 0.000 2.628 209 G HA2 -0.439 3.510 3.960 -0.018 0.000 0.217 209 G HA3 -0.439 3.510 3.960 -0.018 0.000 0.217 209 G C 1.714 176.559 174.900 -0.091 0.000 1.240 209 G CA 1.403 46.295 45.100 -0.347 0.000 0.792 209 G HN 0.403 nan 8.290 nan 0.000 0.593 210 K N 0.374 120.714 120.400 -0.101 0.000 2.044 210 K HA -0.083 4.226 4.320 -0.018 0.000 0.210 210 K C 2.548 179.072 176.600 -0.127 0.000 1.049 210 K CA 1.734 57.985 56.287 -0.059 0.000 0.927 210 K CB -0.957 31.523 32.500 -0.033 0.000 0.713 210 K HN 0.202 nan 8.250 nan 0.000 0.443 211 V N 0.861 120.630 119.914 -0.240 0.000 2.282 211 V HA -0.332 3.776 4.120 -0.018 0.000 0.249 211 V C 2.460 178.145 176.094 -0.681 0.000 1.057 211 V CA 2.090 64.025 62.300 -0.608 0.000 1.032 211 V CB -0.531 30.934 31.823 -0.598 0.000 0.645 211 V HN 0.358 nan 8.190 nan 0.000 0.447 212 M N -0.663 118.703 119.600 -0.390 0.000 2.086 212 M HA -0.153 4.316 4.480 -0.018 0.000 0.261 212 M C 2.146 178.241 176.300 -0.341 0.000 1.067 212 M CA 1.518 56.545 55.300 -0.456 0.000 1.116 212 M CB -1.312 31.175 32.600 -0.189 0.000 1.348 212 M HN 0.446 nan 8.290 nan 0.000 0.407 213 E N 0.143 120.301 120.200 -0.070 0.000 2.048 213 E HA -0.243 4.096 4.350 -0.018 0.000 0.202 213 E C 1.995 178.644 176.600 0.081 0.000 1.021 213 E CA 1.757 58.204 56.400 0.078 0.000 0.825 213 E CB -0.139 29.604 29.700 0.072 0.000 0.756 213 E HN 0.575 nan 8.360 nan 0.000 0.454 214 E N -0.146 120.072 120.200 0.030 0.000 2.031 214 E HA -0.168 4.171 4.350 -0.018 0.000 0.193 214 E C 2.270 178.983 176.600 0.190 0.000 0.994 214 E CA 1.495 57.989 56.400 0.155 0.000 0.800 214 E CB -0.187 29.682 29.700 0.283 0.000 0.752 214 E HN 0.182 nan 8.360 nan 0.000 0.447 215 T N 0.866 115.397 114.554 -0.038 0.000 2.685 215 T HA -0.183 4.156 4.350 -0.018 0.000 0.268 215 T C 1.471 176.248 174.700 0.129 0.000 1.034 215 T CA 1.336 63.425 62.100 -0.018 0.000 1.149 215 T CB -0.267 68.355 68.868 -0.411 0.000 0.860 215 T HN 0.061 nan 8.240 nan 0.000 0.449 216 F N 1.632 121.632 119.950 0.084 0.000 2.118 216 F HA -0.008 4.509 4.527 -0.018 0.000 0.293 216 F C 2.919 178.773 175.800 0.090 0.000 1.102 216 F CA 0.932 58.974 58.000 0.071 0.000 1.247 216 F CB -1.301 37.714 39.000 0.025 0.000 1.017 216 F HN 0.196 nan 8.300 nan 0.000 0.475 217 S N -0.639 115.240 115.700 0.298 0.000 2.399 217 S HA -0.286 4.173 4.470 -0.018 0.000 0.231 217 S C 2.045 176.754 174.600 0.182 0.000 1.022 217 S CA 1.119 59.433 58.200 0.190 0.000 0.983 217 S CB -1.523 61.769 63.200 0.153 0.000 0.803 217 S HN 0.489 nan 8.310 nan 0.000 0.480 218 Y N 1.934 122.308 120.300 0.124 0.000 2.163 218 Y HA 0.118 4.656 4.550 -0.019 0.000 0.288 218 Y C 1.980 177.935 175.900 0.091 0.000 1.136 218 Y CA 1.529 59.688 58.100 0.099 0.000 1.147 218 Y CB -0.241 38.289 38.460 0.117 0.000 0.987 218 Y HN 0.220 nan 8.280 nan 0.000 0.509 219 L N -0.262 121.100 121.223 0.232 0.000 2.446 219 L HA 0.036 4.365 4.340 -0.018 0.000 0.219 219 L C 0.952 177.854 176.870 0.053 0.000 1.116 219 L CA 0.435 55.342 54.840 0.112 0.000 0.844 219 L CB 0.087 42.313 42.059 0.278 0.000 0.970 219 L HN 0.330 nan 8.230 nan 0.000 0.457 220 L N -2.284 118.986 121.223 0.079 0.000 3.135 220 L HA 0.279 4.608 4.340 -0.018 0.000 0.279 220 L C 2.111 178.987 176.870 0.010 0.000 1.200 220 L CA 0.037 54.898 54.840 0.035 0.000 1.016 220 L CB 0.141 42.221 42.059 0.035 0.000 1.391 220 L HN 0.052 nan 8.230 nan 0.000 0.588 221 G N 2.247 111.053 108.800 0.011 0.000 2.529 221 G HA2 -0.285 3.664 3.960 -0.018 0.000 0.219 221 G HA3 -0.285 3.664 3.960 -0.018 0.000 0.219 221 G C 1.613 176.504 174.900 -0.014 0.000 1.177 221 G CA 1.391 46.494 45.100 0.004 0.000 0.773 221 G HN 0.461 nan 8.290 nan 0.000 0.573 222 R N -0.339 120.142 120.500 -0.033 0.000 2.060 222 R HA 0.217 4.546 4.340 -0.018 0.000 0.218 222 R C 0.447 176.732 176.300 -0.025 0.000 1.200 222 R CA 0.377 56.458 56.100 -0.031 0.000 0.935 222 R CB -0.441 29.833 30.300 -0.043 0.000 0.814 222 R HN -0.033 nan 8.270 nan 0.000 0.460 223 K N 1.634 122.018 120.400 -0.028 0.000 2.174 223 K HA 0.170 4.479 4.320 -0.018 0.000 0.275 223 K C -0.589 175.999 176.600 -0.020 0.000 1.015 223 K CA -0.512 55.763 56.287 -0.020 0.000 0.933 223 K CB 1.531 34.020 32.500 -0.017 0.000 1.025 223 K HN 0.040 nan 8.250 nan 0.000 0.463 224 K N 3.330 123.718 120.400 -0.020 0.000 2.363 224 K HA 0.077 4.386 4.320 -0.018 0.000 0.240 224 K C 0.199 176.785 176.600 -0.022 0.000 1.169 224 K CA -0.310 55.960 56.287 -0.028 0.000 1.131 224 K CB 0.121 32.598 32.500 -0.039 0.000 1.771 224 K HN 0.412 nan 8.250 nan 0.000 0.380 225 R N 0.127 120.619 120.500 -0.014 0.000 2.649 225 R HA 0.414 4.743 4.340 -0.018 0.000 0.270 225 R C -2.327 173.958 176.300 -0.025 0.000 1.105 225 R CA -1.740 54.353 56.100 -0.012 0.000 1.193 225 R CB -0.706 29.592 30.300 -0.003 0.000 1.120 225 R HN 0.016 nan 8.270 nan 0.000 0.561 226 P HA 0.182 nan 4.420 nan 0.000 0.271 226 P C -0.511 176.794 177.300 0.009 0.000 1.244 226 P CA -0.055 63.000 63.100 -0.076 0.000 0.793 226 P CB 0.412 31.968 31.700 -0.240 0.000 0.984 227 I N 0.715 121.328 120.570 0.072 0.000 2.465 227 I HA 0.278 4.437 4.170 -0.018 0.000 0.291 227 I C -0.164 176.096 176.117 0.237 0.000 1.014 227 I CA -0.662 60.718 61.300 0.133 0.000 1.093 227 I CB 1.492 39.561 38.000 0.115 0.000 1.267 227 I HN 0.372 nan 8.210 nan 0.000 0.431 228 H N 6.570 125.739 119.070 0.166 0.000 2.581 228 H HA 0.451 4.994 4.556 -0.023 0.000 0.308 228 H C -1.342 174.074 175.328 0.146 0.000 1.040 228 H CA -0.624 55.561 56.048 0.228 0.000 1.231 228 H CB 1.179 31.119 29.762 0.297 0.000 1.396 228 H HN 0.404 nan 8.280 nan 0.000 0.467 229 L N 4.680 125.705 121.223 -0.330 0.000 2.255 229 L HA 0.356 4.685 4.340 -0.018 0.000 0.289 229 L C -0.397 176.210 176.870 -0.439 0.000 1.046 229 L CA 0.094 54.764 54.840 -0.284 0.000 0.816 229 L CB 0.982 42.950 42.059 -0.152 0.000 1.197 229 L HN 0.594 nan 8.230 nan 0.000 0.427 230 S N 5.692 121.176 115.700 -0.361 0.000 2.488 230 S HA 0.409 4.868 4.470 -0.018 0.000 0.310 230 S C -0.843 173.529 174.600 -0.380 0.000 1.093 230 S CA -0.463 57.513 58.200 -0.373 0.000 1.129 230 S CB -0.272 62.649 63.200 -0.464 0.000 0.989 230 S HN 0.408 nan 8.310 nan 0.000 0.479 231 F N 4.569 124.295 119.950 -0.372 0.000 2.371 231 F HA 0.375 4.889 4.527 -0.022 0.000 0.363 231 F C 0.195 175.771 175.800 -0.373 0.000 1.122 231 F CA -1.678 56.138 58.000 -0.307 0.000 1.129 231 F CB 0.839 39.707 39.000 -0.220 0.000 1.173 231 F HN 0.449 nan 8.300 nan 0.000 0.489 232 D N 5.046 125.512 120.400 0.110 0.000 2.313 232 D HA 0.037 4.666 4.640 -0.018 0.000 0.239 232 D C 1.148 177.557 176.300 0.180 0.000 1.142 232 D CA 0.090 54.064 54.000 -0.043 0.000 0.847 232 D CB 1.763 42.629 40.800 0.110 0.000 1.082 232 D HN 0.476 nan 8.370 nan 0.000 0.480 233 V N 4.230 124.151 119.914 0.012 0.000 2.380 233 V HA -0.313 3.795 4.120 -0.018 0.000 0.251 233 V C 1.519 177.679 176.094 0.110 0.000 1.063 233 V CA 2.731 65.025 62.300 -0.009 0.000 1.055 233 V CB -0.438 31.353 31.823 -0.053 0.000 0.657 233 V HN 0.712 nan 8.190 nan 0.000 0.455 234 D N -0.459 120.033 120.400 0.154 0.000 2.392 234 D HA 0.009 4.638 4.640 -0.018 0.000 0.228 234 D C 1.872 178.288 176.300 0.194 0.000 1.003 234 D CA 1.000 55.114 54.000 0.190 0.000 0.917 234 D CB -0.670 40.293 40.800 0.272 0.000 0.890 234 D HN 0.438 nan 8.370 nan 0.000 0.532 235 G N -0.405 108.535 108.800 0.235 0.000 2.471 235 G HA2 -0.005 3.944 3.960 -0.018 0.000 0.219 235 G HA3 -0.005 3.944 3.960 -0.018 0.000 0.219 235 G C 0.440 175.470 174.900 0.217 0.000 1.125 235 G CA 0.150 45.380 45.100 0.218 0.000 0.775 235 G HN 0.190 nan 8.290 nan 0.000 0.548 236 L N 0.666 122.043 121.223 0.256 0.000 2.379 236 L HA 0.332 4.661 4.340 -0.018 0.000 0.269 236 L C 0.383 177.430 176.870 0.296 0.000 1.084 236 L CA -1.142 53.880 54.840 0.303 0.000 0.802 236 L CB 1.317 43.584 42.059 0.345 0.000 1.175 236 L HN 0.011 nan 8.230 nan 0.000 0.448 237 D N 2.627 123.254 120.400 0.379 0.000 2.478 237 D HA -0.039 4.590 4.640 -0.018 0.000 0.234 237 D C -1.755 174.546 176.300 0.001 0.000 1.154 237 D CA -0.857 53.233 54.000 0.151 0.000 0.874 237 D CB 1.505 42.369 40.800 0.106 0.000 1.198 237 D HN 0.299 nan 8.370 nan 0.000 0.455 238 P HA -0.109 nan 4.420 nan 0.000 0.226 238 P C 1.140 178.326 177.300 -0.189 0.000 1.146 238 P CA 0.483 63.543 63.100 -0.067 0.000 0.773 238 P CB 0.261 31.934 31.700 -0.046 0.000 0.772 239 V N -2.484 117.171 119.914 -0.433 0.000 3.305 239 V HA -0.106 4.003 4.120 -0.018 0.000 0.269 239 V C 1.172 176.781 176.094 -0.808 0.000 1.157 239 V CA 1.582 63.487 62.300 -0.660 0.000 1.157 239 V CB -1.221 30.066 31.823 -0.893 0.000 0.772 239 V HN 0.096 nan 8.190 nan 0.000 0.498 240 F N -0.765 119.212 119.950 0.044 0.000 2.658 240 F HA 0.161 4.676 4.527 -0.021 0.000 0.293 240 F C 1.601 177.434 175.800 0.055 0.000 0.986 240 F CA 0.543 58.580 58.000 0.063 0.000 1.182 240 F CB -0.256 38.836 39.000 0.154 0.000 0.965 240 F HN 0.065 nan 8.300 nan 0.000 0.659 241 T N -0.568 114.098 114.554 0.188 0.000 3.327 241 T HA 0.275 4.614 4.350 -0.018 0.000 0.244 241 T C -1.800 172.934 174.700 0.057 0.000 1.074 241 T CA -1.663 60.506 62.100 0.115 0.000 1.156 241 T CB 0.176 69.118 68.868 0.123 0.000 1.087 241 T HN -0.079 nan 8.240 nan 0.000 0.575 242 P HA 0.001 nan 4.420 nan 0.000 0.218 242 P C 0.805 178.115 177.300 0.017 0.000 1.149 242 P CA 0.659 63.761 63.100 0.003 0.000 0.817 242 P CB -0.096 31.593 31.700 -0.020 0.000 0.785 243 A N 0.378 123.210 122.820 0.021 0.000 3.037 243 A HA 0.388 4.697 4.320 -0.018 0.000 0.272 243 A C 0.092 177.694 177.584 0.030 0.000 1.723 243 A CA 0.352 52.402 52.037 0.021 0.000 1.413 243 A CB -1.063 17.946 19.000 0.015 0.000 1.112 243 A HN 0.124 nan 8.150 nan 0.000 0.606 244 T N -0.806 113.773 114.554 0.041 0.000 2.864 244 T HA 0.507 4.846 4.350 -0.018 0.000 0.299 244 T C 1.302 176.041 174.700 0.064 0.000 1.166 244 T CA 0.044 62.179 62.100 0.058 0.000 1.007 244 T CB 1.788 70.706 68.868 0.083 0.000 1.219 244 T HN 0.393 nan 8.240 nan 0.000 0.506 245 G N 0.250 109.098 108.800 0.080 0.000 2.623 245 G HA2 0.092 4.041 3.960 -0.018 0.000 0.214 245 G HA3 0.092 4.041 3.960 -0.018 0.000 0.214 245 G C 0.783 175.744 174.900 0.101 0.000 1.138 245 G CA 0.593 45.740 45.100 0.079 0.000 0.794 245 G HN 0.755 nan 8.290 nan 0.000 0.535 246 T N 0.065 114.693 114.554 0.124 0.000 3.355 246 T HA 0.375 4.713 4.350 -0.018 0.000 0.276 246 T C -2.631 172.202 174.700 0.222 0.000 1.003 246 T CA -1.398 60.796 62.100 0.157 0.000 0.943 246 T CB 1.153 70.037 68.868 0.027 0.000 1.158 246 T HN 0.056 nan 8.240 nan 0.000 0.513 247 P HA 0.206 nan 4.420 nan 0.000 0.262 247 P C -0.537 176.817 177.300 0.090 0.000 1.182 247 P CA 0.064 63.228 63.100 0.106 0.000 0.761 247 P CB 1.043 32.779 31.700 0.061 0.000 0.795 248 V N 4.324 124.275 119.914 0.061 0.000 2.638 248 V HA 0.183 4.292 4.120 -0.018 0.000 0.306 248 V C 0.620 176.718 176.094 0.006 0.000 1.052 248 V CA -0.956 61.355 62.300 0.019 0.000 0.885 248 V CB 2.182 33.982 31.823 -0.039 0.000 0.999 248 V HN 0.442 nan 8.190 nan 0.000 0.424 249 V N 1.242 121.155 119.914 -0.002 0.000 3.051 249 V HA 0.754 4.863 4.120 -0.018 0.000 0.306 249 V C 1.100 177.193 176.094 -0.000 0.000 1.083 249 V CA 0.276 62.572 62.300 -0.006 0.000 1.104 249 V CB 0.412 32.229 31.823 -0.010 0.000 1.027 249 V HN 1.797 nan 8.190 nan 0.000 0.483 250 G N 1.649 110.455 108.800 0.010 0.000 2.385 250 G HA2 0.166 4.115 3.960 -0.018 0.000 0.294 250 G HA3 0.166 4.115 3.960 -0.018 0.000 0.294 250 G C 0.201 175.125 174.900 0.040 0.000 1.070 250 G CA 0.095 45.210 45.100 0.025 0.000 1.172 250 G HN 1.758 nan 8.290 nan 0.000 0.516 251 G N -0.982 107.865 108.800 0.078 0.000 3.013 251 G HA2 0.771 4.720 3.960 -0.018 0.000 0.278 251 G HA3 0.771 4.720 3.960 -0.018 0.000 0.278 251 G C 0.347 175.340 174.900 0.154 0.000 1.353 251 G CA -1.295 43.864 45.100 0.099 0.000 1.043 251 G HN 0.807 nan 8.290 nan 0.000 0.523 252 L N 1.338 122.648 121.223 0.145 0.000 2.559 252 L HA 0.144 4.473 4.340 -0.018 0.000 0.282 252 L C 1.484 178.466 176.870 0.186 0.000 1.232 252 L CA -0.256 54.662 54.840 0.130 0.000 0.885 252 L CB 0.332 42.456 42.059 0.109 0.000 1.131 252 L HN 0.646 nan 8.230 nan 0.000 0.498 253 S N 2.125 117.874 115.700 0.082 0.000 2.634 253 S HA 0.055 4.514 4.470 -0.018 0.000 0.261 253 S C 0.859 175.171 174.600 -0.480 0.000 1.271 253 S CA -0.371 57.768 58.200 -0.101 0.000 0.985 253 S CB 0.555 63.730 63.200 -0.042 0.000 0.968 253 S HN 0.557 nan 8.310 nan 0.000 0.568 254 Y N 1.473 120.992 120.300 -1.303 0.000 2.089 254 Y HA -0.092 4.447 4.550 -0.019 0.000 0.282 254 Y C 2.713 178.409 175.900 -0.339 0.000 1.139 254 Y CA 1.998 59.601 58.100 -0.827 0.000 1.123 254 Y CB -0.452 37.523 38.460 -0.808 0.000 0.980 254 Y HN 0.693 nan 8.280 nan 0.000 0.493 255 R N 0.255 120.701 120.500 -0.091 0.000 2.119 255 R HA -0.221 4.108 4.340 -0.018 0.000 0.246 255 R C 2.173 178.449 176.300 -0.041 0.000 1.146 255 R CA 2.097 58.176 56.100 -0.035 0.000 0.962 255 R CB -0.337 29.966 30.300 0.005 0.000 0.863 255 R HN 0.560 nan 8.270 nan 0.000 0.442 256 E N -0.676 119.488 120.200 -0.060 0.000 2.015 256 E HA -0.121 4.218 4.350 -0.018 0.000 0.191 256 E C 2.207 178.818 176.600 0.019 0.000 0.991 256 E CA 1.060 57.450 56.400 -0.016 0.000 0.802 256 E CB -0.319 29.366 29.700 -0.026 0.000 0.759 256 E HN 0.487 nan 8.360 nan 0.000 0.447 257 G N 1.774 110.561 108.800 -0.021 0.000 2.505 257 G HA2 -0.284 3.665 3.960 -0.018 0.000 0.220 257 G HA3 -0.284 3.665 3.960 -0.018 0.000 0.220 257 G C 1.608 176.509 174.900 0.003 0.000 1.145 257 G CA 0.809 45.942 45.100 0.055 0.000 0.761 257 G HN 0.076 nan 8.290 nan 0.000 0.571 258 L N -1.300 119.830 121.223 -0.154 0.000 2.056 258 L HA -0.045 4.284 4.340 -0.018 0.000 0.207 258 L C 2.561 179.405 176.870 -0.043 0.000 1.078 258 L CA 1.239 55.981 54.840 -0.163 0.000 0.749 258 L CB -0.507 41.392 42.059 -0.267 0.000 0.901 258 L HN 0.307 nan 8.230 nan 0.000 0.433 259 Y N 1.013 121.260 120.300 -0.089 0.000 2.114 259 Y HA -0.330 4.208 4.550 -0.020 0.000 0.282 259 Y C 2.354 178.230 175.900 -0.039 0.000 1.165 259 Y CA 1.713 59.782 58.100 -0.051 0.000 1.148 259 Y CB -0.182 38.244 38.460 -0.057 0.000 0.972 259 Y HN 0.030 nan 8.280 nan 0.000 0.504 260 I N -0.401 120.194 120.570 0.042 0.000 2.045 260 I HA -0.418 3.741 4.170 -0.018 0.000 0.233 260 I C 2.649 178.723 176.117 -0.072 0.000 1.048 260 I CA 2.308 63.574 61.300 -0.057 0.000 1.313 260 I CB -1.237 36.714 38.000 -0.082 0.000 1.043 260 I HN 0.363 nan 8.210 nan 0.000 0.393 261 T N -1.344 113.200 114.554 -0.016 0.000 2.721 261 T HA -0.309 4.030 4.350 -0.018 0.000 0.268 261 T C 1.663 176.342 174.700 -0.035 0.000 1.038 261 T CA 2.079 64.169 62.100 -0.017 0.000 1.145 261 T CB -0.588 68.267 68.868 -0.021 0.000 0.858 261 T HN 0.404 nan 8.240 nan 0.000 0.459 262 E N 0.444 120.594 120.200 -0.082 0.000 2.051 262 E HA -0.131 4.208 4.350 -0.018 0.000 0.192 262 E C 2.586 179.155 176.600 -0.052 0.000 0.991 262 E CA 1.123 57.474 56.400 -0.083 0.000 0.799 262 E CB -0.004 29.600 29.700 -0.160 0.000 0.748 262 E HN 0.442 nan 8.360 nan 0.000 0.449 263 E N 0.343 120.437 120.200 -0.177 0.000 2.072 263 E HA -0.139 4.199 4.350 -0.018 0.000 0.191 263 E C 2.145 178.837 176.600 0.152 0.000 0.985 263 E CA 0.732 57.102 56.400 -0.050 0.000 0.801 263 E CB -0.157 29.513 29.700 -0.049 0.000 0.750 263 E HN 0.398 nan 8.360 nan 0.000 0.452 264 I N 0.555 121.266 120.570 0.235 0.000 2.454 264 I HA -0.287 3.872 4.170 -0.018 0.000 0.254 264 I C 2.381 178.523 176.117 0.042 0.000 1.156 264 I CA 0.949 62.390 61.300 0.235 0.000 1.433 264 I CB -0.333 37.775 38.000 0.180 0.000 1.082 264 I HN 0.109 nan 8.210 nan 0.000 0.432 265 Y N 2.297 122.573 120.300 -0.041 0.000 2.163 265 Y HA -0.221 4.318 4.550 -0.019 0.000 0.288 265 Y C 2.334 178.226 175.900 -0.013 0.000 1.136 265 Y CA 1.543 59.625 58.100 -0.030 0.000 1.147 265 Y CB -0.282 38.161 38.460 -0.028 0.000 0.987 265 Y HN -0.044 nan 8.280 nan 0.000 0.509 266 K N -0.357 119.908 120.400 -0.226 0.000 2.280 266 K HA -0.136 4.173 4.320 -0.018 0.000 0.202 266 K C 2.051 178.456 176.600 -0.326 0.000 1.047 266 K CA 1.620 57.736 56.287 -0.285 0.000 0.942 266 K CB -0.360 32.093 32.500 -0.078 0.000 0.739 266 K HN 0.578 nan 8.250 nan 0.000 0.457 267 T N -2.365 111.980 114.554 -0.348 0.000 2.995 267 T HA -0.011 4.328 4.350 -0.018 0.000 0.269 267 T C 1.637 176.165 174.700 -0.287 0.000 1.091 267 T CA 0.920 62.782 62.100 -0.396 0.000 1.128 267 T CB -0.295 68.245 68.868 -0.547 0.000 0.891 267 T HN 0.356 nan 8.240 nan 0.000 0.492 268 G N 1.223 109.846 108.800 -0.294 0.000 2.166 268 G HA2 -0.225 3.724 3.960 -0.018 0.000 0.260 268 G HA3 -0.225 3.724 3.960 -0.018 0.000 0.260 268 G C 0.557 175.394 174.900 -0.104 0.000 0.986 268 G CA 0.547 45.518 45.100 -0.215 0.000 0.683 268 G HN 0.612 nan 8.290 nan 0.000 0.527 269 L N -0.472 120.690 121.223 -0.102 0.000 2.769 269 L HA 0.390 4.719 4.340 -0.018 0.000 0.240 269 L C 1.034 177.911 176.870 0.013 0.000 1.163 269 L CA -0.661 54.150 54.840 -0.049 0.000 0.962 269 L CB 0.251 42.266 42.059 -0.074 0.000 1.258 269 L HN 0.222 nan 8.230 nan 0.000 0.513 270 L N 0.092 121.341 121.223 0.043 0.000 2.597 270 L HA -0.005 4.324 4.340 -0.018 0.000 0.271 270 L C 1.145 178.102 176.870 0.144 0.000 1.157 270 L CA 0.830 55.723 54.840 0.088 0.000 0.928 270 L CB 1.034 43.132 42.059 0.065 0.000 1.216 270 L HN -0.023 nan 8.230 nan 0.000 0.481 271 S N 2.689 118.487 115.700 0.163 0.000 2.566 271 S HA 0.454 4.913 4.470 -0.018 0.000 0.234 271 S C 0.552 175.213 174.600 0.101 0.000 1.075 271 S CA 0.364 58.676 58.200 0.188 0.000 0.926 271 S CB 0.089 63.448 63.200 0.265 0.000 0.811 271 S HN 0.806 nan 8.310 nan 0.000 0.518 272 G N 0.908 109.817 108.800 0.183 0.000 2.638 272 G HA2 0.655 4.604 3.960 -0.018 0.000 0.302 272 G HA3 0.655 4.604 3.960 -0.018 0.000 0.302 272 G C -1.983 172.949 174.900 0.055 0.000 1.365 272 G CA -0.444 44.709 45.100 0.088 0.000 0.987 272 G HN 0.343 nan 8.290 nan 0.000 0.495 273 L N 1.109 122.341 121.223 0.015 0.000 2.409 273 L HA 0.589 4.918 4.340 -0.018 0.000 0.262 273 L C -1.485 175.364 176.870 -0.035 0.000 0.992 273 L CA -0.978 53.810 54.840 -0.086 0.000 0.817 273 L CB 2.700 44.733 42.059 -0.044 0.000 1.350 273 L HN 0.441 nan 8.230 nan 0.000 0.411 274 D N 5.114 125.459 120.400 -0.091 0.000 2.696 274 D HA 0.388 5.017 4.640 -0.018 0.000 0.251 274 D C -0.626 175.622 176.300 -0.087 0.000 1.188 274 D CA -0.242 53.732 54.000 -0.044 0.000 0.876 274 D CB 2.817 43.603 40.800 -0.024 0.000 1.334 274 D HN 0.171 nan 8.370 nan 0.000 0.540 275 I N 3.188 123.712 120.570 -0.076 0.000 2.412 275 I HA 0.232 4.391 4.170 -0.018 0.000 0.279 275 I C 0.119 176.163 176.117 -0.121 0.000 1.063 275 I CA -0.376 60.853 61.300 -0.118 0.000 1.193 275 I CB 0.141 38.082 38.000 -0.098 0.000 1.370 275 I HN 0.184 nan 8.210 nan 0.000 0.479 276 M N 3.648 123.128 119.600 -0.200 0.000 2.823 276 M HA 0.438 4.907 4.480 -0.018 0.000 0.282 276 M C 1.076 177.305 176.300 -0.119 0.000 1.177 276 M CA -0.461 54.728 55.300 -0.184 0.000 0.871 276 M CB 0.317 32.680 32.600 -0.396 0.000 1.595 276 M HN 0.298 nan 8.290 nan 0.000 0.524 277 E N -1.124 119.049 120.200 -0.045 0.000 3.049 277 E HA -0.143 4.195 4.350 -0.018 0.000 0.272 277 E C -0.490 176.121 176.600 0.018 0.000 1.051 277 E CA 0.502 56.915 56.400 0.021 0.000 0.813 277 E CB -2.418 27.306 29.700 0.041 0.000 1.409 277 E HN 0.542 nan 8.360 nan 0.000 0.454 278 V N 1.973 121.885 119.914 -0.004 0.000 2.390 278 V HA 0.101 4.210 4.120 -0.018 0.000 0.260 278 V C 0.843 176.945 176.094 0.014 0.000 1.043 278 V CA -0.039 62.260 62.300 -0.002 0.000 1.047 278 V CB 0.437 32.250 31.823 -0.017 0.000 1.066 278 V HN 0.103 nan 8.190 nan 0.000 0.481 279 N N 7.068 125.779 118.700 0.018 0.000 2.707 279 N HA 0.334 5.063 4.740 -0.018 0.000 0.235 279 N C -1.776 173.741 175.510 0.013 0.000 1.028 279 N CA -2.205 50.855 53.050 0.017 0.000 0.906 279 N CB 2.101 40.600 38.487 0.020 0.000 1.131 279 N HN 0.188 nan 8.380 nan 0.000 0.509 280 P HA -0.199 nan 4.420 nan 0.000 0.218 280 P C 1.314 178.618 177.300 0.006 0.000 1.154 280 P CA 1.979 65.084 63.100 0.009 0.000 0.872 280 P CB 0.072 31.777 31.700 0.010 0.000 0.790 281 T N -3.057 111.500 114.554 0.005 0.000 2.929 281 T HA -0.114 4.225 4.350 -0.018 0.000 0.271 281 T C 1.004 175.705 174.700 0.002 0.000 1.085 281 T CA 0.777 62.878 62.100 0.002 0.000 1.125 281 T CB -1.236 67.631 68.868 -0.001 0.000 0.874 281 T HN 0.033 nan 8.240 nan 0.000 0.494 282 L N 2.050 123.276 121.223 0.005 0.000 2.583 282 L HA 0.513 4.842 4.340 -0.018 0.000 0.239 282 L C 0.716 177.589 176.870 0.006 0.000 1.347 282 L CA -0.596 54.248 54.840 0.006 0.000 1.246 282 L CB -0.179 41.888 42.059 0.012 0.000 1.496 282 L HN 0.348 nan 8.230 nan 0.000 0.413 283 G N -0.088 108.714 108.800 0.003 0.000 2.702 283 G HA2 0.274 4.223 3.960 -0.018 0.000 0.295 283 G HA3 0.274 4.223 3.960 -0.018 0.000 0.295 283 G C 0.405 175.304 174.900 -0.003 0.000 1.446 283 G CA -0.488 44.612 45.100 0.000 0.000 0.983 283 G HN 0.263 nan 8.290 nan 0.000 0.520 284 K N 0.277 120.674 120.400 -0.005 0.000 2.211 284 K HA -0.059 4.250 4.320 -0.018 0.000 0.204 284 K C 1.325 177.921 176.600 -0.007 0.000 1.047 284 K CA 1.621 57.904 56.287 -0.007 0.000 0.935 284 K CB -0.011 32.482 32.500 -0.011 0.000 0.728 284 K HN 0.658 nan 8.250 nan 0.000 0.452 285 T N -4.302 110.247 114.554 -0.007 0.000 2.868 285 T HA 0.243 4.582 4.350 -0.018 0.000 0.306 285 T C -2.630 172.067 174.700 -0.005 0.000 1.224 285 T CA -1.892 60.204 62.100 -0.007 0.000 1.012 285 T CB 2.129 70.991 68.868 -0.010 0.000 1.221 285 T HN -0.335 nan 8.240 nan 0.000 0.499 286 P HA -0.145 nan 4.420 nan 0.000 0.215 286 P C 1.488 178.787 177.300 -0.002 0.000 1.157 286 P CA 1.716 64.815 63.100 -0.002 0.000 0.874 286 P CB 0.073 31.772 31.700 -0.002 0.000 0.790 287 E N 1.090 121.287 120.200 -0.005 0.000 2.045 287 E HA -0.296 4.043 4.350 -0.018 0.000 0.212 287 E C 1.780 178.377 176.600 -0.004 0.000 1.039 287 E CA 2.180 58.576 56.400 -0.006 0.000 0.860 287 E CB -1.276 28.417 29.700 -0.011 0.000 0.776 287 E HN 0.267 nan 8.360 nan 0.000 0.467 288 E N -0.053 120.142 120.200 -0.007 0.000 2.055 288 E HA -0.264 4.075 4.350 -0.018 0.000 0.209 288 E C 2.334 178.937 176.600 0.004 0.000 1.036 288 E CA 2.123 58.519 56.400 -0.006 0.000 0.849 288 E CB -0.634 29.060 29.700 -0.009 0.000 0.767 288 E HN 0.281 nan 8.360 nan 0.000 0.461 289 V N 1.688 121.604 119.914 0.004 0.000 2.380 289 V HA -0.288 3.821 4.120 -0.018 0.000 0.251 289 V C 2.429 178.528 176.094 0.009 0.000 1.063 289 V CA 2.355 64.659 62.300 0.007 0.000 1.055 289 V CB -1.052 30.774 31.823 0.005 0.000 0.657 289 V HN 0.359 nan 8.190 nan 0.000 0.455 290 T N -0.334 114.224 114.554 0.007 0.000 2.639 290 T HA -0.208 4.130 4.350 -0.018 0.000 0.261 290 T C 1.982 176.692 174.700 0.016 0.000 1.053 290 T CA 1.606 63.711 62.100 0.009 0.000 1.158 290 T CB -0.331 68.540 68.868 0.004 0.000 0.863 290 T HN 0.387 nan 8.240 nan 0.000 0.413 291 R N 0.734 121.243 120.500 0.016 0.000 2.136 291 R HA -0.219 4.110 4.340 -0.018 0.000 0.242 291 R C 2.322 178.656 176.300 0.056 0.000 1.131 291 R CA 2.365 58.482 56.100 0.028 0.000 0.937 291 R CB -1.025 29.288 30.300 0.022 0.000 0.863 291 R HN 0.399 nan 8.270 nan 0.000 0.435 292 T N 0.817 115.400 114.554 0.048 0.000 2.452 292 T HA -0.199 4.140 4.350 -0.018 0.000 0.251 292 T C 1.949 176.670 174.700 0.034 0.000 1.232 292 T CA 2.131 64.262 62.100 0.051 0.000 1.226 292 T CB -0.704 68.181 68.868 0.030 0.000 0.864 292 T HN 0.153 nan 8.240 nan 0.000 0.399 293 V N 3.067 122.990 119.914 0.015 0.000 2.285 293 V HA -0.350 3.759 4.120 -0.018 0.000 0.260 293 V C 2.450 178.549 176.094 0.008 0.000 1.089 293 V CA 2.252 64.554 62.300 0.003 0.000 1.082 293 V CB -0.926 30.901 31.823 0.006 0.000 0.681 293 V HN 0.485 nan 8.190 nan 0.000 0.452 294 N N 0.269 118.986 118.700 0.028 0.000 2.120 294 N HA -0.152 4.577 4.740 -0.018 0.000 0.188 294 N C 2.090 177.645 175.510 0.075 0.000 1.024 294 N CA 2.304 55.379 53.050 0.042 0.000 0.852 294 N CB -0.691 37.823 38.487 0.044 0.000 1.003 294 N HN 0.804 nan 8.380 nan 0.000 0.424 295 T N -0.885 113.745 114.554 0.126 0.000 2.821 295 T HA 0.063 4.402 4.350 -0.018 0.000 0.267 295 T C 2.082 176.760 174.700 -0.036 0.000 1.046 295 T CA 1.273 63.487 62.100 0.190 0.000 1.139 295 T CB -0.364 68.710 68.868 0.344 0.000 0.871 295 T HN 0.163 nan 8.240 nan 0.000 0.454 296 A N 1.476 124.258 122.820 -0.063 0.000 1.884 296 A HA -0.058 4.251 4.320 -0.018 0.000 0.219 296 A C 2.692 180.198 177.584 -0.130 0.000 1.197 296 A CA 2.260 54.208 52.037 -0.148 0.000 0.637 296 A CB -1.396 17.543 19.000 -0.103 0.000 0.827 296 A HN 0.456 nan 8.150 nan 0.000 0.450 297 V N -0.167 119.709 119.914 -0.062 0.000 2.332 297 V HA -0.283 3.826 4.120 -0.018 0.000 0.248 297 V C 3.046 179.107 176.094 -0.055 0.000 1.055 297 V CA 2.069 64.344 62.300 -0.042 0.000 1.038 297 V CB -1.445 30.372 31.823 -0.010 0.000 0.651 297 V HN 0.684 nan 8.190 nan 0.000 0.450 298 A N 0.139 122.929 122.820 -0.050 0.000 1.859 298 A HA -0.237 4.072 4.320 -0.018 0.000 0.217 298 A C 2.211 179.705 177.584 -0.151 0.000 1.198 298 A CA 2.323 54.319 52.037 -0.068 0.000 0.629 298 A CB -0.749 18.234 19.000 -0.028 0.000 0.830 298 A HN 0.487 nan 8.150 nan 0.000 0.446 299 L N -0.833 120.253 121.223 -0.228 0.000 1.978 299 L HA -0.271 4.058 4.340 -0.018 0.000 0.218 299 L C 2.845 179.592 176.870 -0.206 0.000 1.075 299 L CA 2.141 56.826 54.840 -0.258 0.000 0.767 299 L CB -1.379 40.431 42.059 -0.414 0.000 0.890 299 L HN 0.409 nan 8.230 nan 0.000 0.434 300 T N 0.517 114.959 114.554 -0.186 0.000 2.624 300 T HA -0.231 4.108 4.350 -0.018 0.000 0.268 300 T C 1.892 176.519 174.700 -0.123 0.000 1.041 300 T CA 1.785 63.795 62.100 -0.149 0.000 1.159 300 T CB -0.422 68.414 68.868 -0.053 0.000 0.863 300 T HN 0.232 nan 8.240 nan 0.000 0.434 301 L N 0.711 121.902 121.223 -0.054 0.000 2.141 301 L HA -0.068 4.261 4.340 -0.018 0.000 0.209 301 L C 2.873 179.678 176.870 -0.107 0.000 1.094 301 L CA 1.000 55.832 54.840 -0.013 0.000 0.763 301 L CB -0.830 41.219 42.059 -0.016 0.000 0.908 301 L HN 0.282 nan 8.230 nan 0.000 0.437 302 S N 0.007 115.615 115.700 -0.153 0.000 2.353 302 S HA -0.223 4.236 4.470 -0.018 0.000 0.222 302 S C 2.209 176.679 174.600 -0.217 0.000 1.035 302 S CA 1.772 59.867 58.200 -0.176 0.000 1.025 302 S CB -0.347 62.760 63.200 -0.155 0.000 0.902 302 S HN 0.552 nan 8.310 nan 0.000 0.440 303 C N 0.716 119.845 119.300 -0.285 0.000 2.403 303 C HA -0.053 4.396 4.460 -0.018 0.000 0.282 303 C C 1.614 176.353 174.990 -0.418 0.000 1.297 303 C CA 0.350 59.131 59.018 -0.395 0.000 1.785 303 C CB -1.893 25.413 27.740 -0.724 0.000 1.963 303 C HN 0.597 nan 8.230 nan 0.000 0.507 304 F N 0.529 120.391 119.950 -0.146 0.000 2.730 304 F HA 0.429 4.945 4.527 -0.018 0.000 0.295 304 F C 1.626 177.182 175.800 -0.406 0.000 1.143 304 F CA 0.216 58.065 58.000 -0.251 0.000 1.367 304 F CB -0.619 38.078 39.000 -0.505 0.000 0.970 304 F HN 0.320 nan 8.300 nan 0.000 0.514 305 G N -0.461 107.711 108.800 -1.047 0.000 2.238 305 G HA2 -0.248 3.701 3.960 -0.018 0.000 0.217 305 G HA3 -0.248 3.701 3.960 -0.018 0.000 0.217 305 G C 0.458 175.046 174.900 -0.521 0.000 0.996 305 G CA -0.096 44.200 45.100 -1.340 0.000 0.632 305 G HN 0.230 nan 8.290 nan 0.000 0.503 306 T N 2.439 116.822 114.554 -0.286 0.000 2.888 306 T HA 0.477 4.816 4.350 -0.018 0.000 0.301 306 T C 0.177 174.791 174.700 -0.143 0.000 1.001 306 T CA 0.479 62.492 62.100 -0.144 0.000 1.147 306 T CB 1.094 69.912 68.868 -0.083 0.000 0.931 306 T HN 0.389 nan 8.240 nan 0.000 0.541 307 K N 2.553 122.904 120.400 -0.081 0.000 2.324 307 K HA 0.313 4.622 4.320 -0.018 0.000 0.253 307 K C 0.870 177.460 176.600 -0.016 0.000 0.932 307 K CA -0.925 55.335 56.287 -0.045 0.000 0.799 307 K CB 2.038 34.530 32.500 -0.013 0.000 1.154 307 K HN 0.407 nan 8.250 nan 0.000 0.425 308 K N 1.367 121.764 120.400 -0.005 0.000 2.218 308 K HA -0.229 4.080 4.320 -0.018 0.000 0.205 308 K C 1.168 177.776 176.600 0.014 0.000 1.046 308 K CA 1.891 58.186 56.287 0.014 0.000 0.933 308 K CB 0.084 32.603 32.500 0.032 0.000 0.728 308 K HN 0.631 nan 8.250 nan 0.000 0.454 309 E N 0.240 120.447 120.200 0.013 0.000 2.494 309 E HA 0.105 4.444 4.350 -0.018 0.000 0.193 309 E C 0.452 177.048 176.600 -0.006 0.000 1.074 309 E CA 0.219 56.624 56.400 0.008 0.000 0.867 309 E CB 0.157 29.867 29.700 0.017 0.000 0.924 309 E HN 0.210 nan 8.360 nan 0.000 0.502 310 G N 0.124 108.920 108.800 -0.006 0.000 2.662 310 G HA2 -0.127 3.822 3.960 -0.018 0.000 0.686 310 G HA3 -0.127 3.822 3.960 -0.018 0.000 0.686 310 G C -1.372 173.532 174.900 0.006 0.000 1.271 310 G CA -0.507 44.584 45.100 -0.015 0.000 0.816 310 G HN 0.181 nan 8.290 nan 0.000 0.608 311 N N 0.088 118.796 118.700 0.015 0.000 2.369 311 N HA 0.587 5.316 4.740 -0.018 0.000 0.287 311 N C -0.597 174.983 175.510 0.117 0.000 1.067 311 N CA -0.271 52.825 53.050 0.077 0.000 0.888 311 N CB 1.945 40.458 38.487 0.044 0.000 1.616 311 N HN 1.038 nan 8.380 nan 0.000 0.482 312 H N -1.608 117.453 119.070 -0.014 0.000 2.928 312 H HA 0.533 5.077 4.556 -0.019 0.000 0.371 312 H C -1.036 174.385 175.328 0.154 0.000 1.186 312 H CA -0.912 55.144 56.048 0.012 0.000 1.134 312 H CB 1.975 31.700 29.762 -0.062 0.000 1.824 312 H HN 0.054 nan 8.280 nan 0.000 0.554 313 K N 2.887 123.372 120.400 0.141 0.000 2.258 313 K HA 0.228 4.537 4.320 -0.018 0.000 0.284 313 K C -2.484 174.003 176.600 -0.188 0.000 1.051 313 K CA -1.719 54.553 56.287 -0.024 0.000 0.923 313 K CB 0.901 33.442 32.500 0.067 0.000 1.046 313 K HN 0.460 nan 8.250 nan 0.000 0.474 314 P HA -0.077 nan 4.420 nan 0.000 0.268 314 P C -0.903 176.339 177.300 -0.097 0.000 1.208 314 P CA 0.215 63.205 63.100 -0.184 0.000 0.777 314 P CB 0.371 32.001 31.700 -0.115 0.000 0.875 315 E N -1.417 118.751 120.200 -0.054 0.000 2.389 315 E HA -0.165 4.174 4.350 -0.018 0.000 0.243 315 E C -0.814 175.746 176.600 -0.067 0.000 1.154 315 E CA 0.653 57.030 56.400 -0.040 0.000 0.723 315 E CB -2.214 27.461 29.700 -0.041 0.000 1.261 315 E HN 0.409 nan 8.360 nan 0.000 0.390 316 T N 0.545 115.053 114.554 -0.077 0.000 3.050 316 T HA 0.154 4.493 4.350 -0.018 0.000 0.310 316 T C -0.994 173.599 174.700 -0.178 0.000 0.978 316 T CA -0.848 61.136 62.100 -0.193 0.000 1.013 316 T CB 1.374 70.019 68.868 -0.372 0.000 1.000 316 T HN 0.075 nan 8.240 nan 0.000 0.447 317 D N 1.804 122.133 120.400 -0.119 0.000 2.352 317 D HA 0.149 4.778 4.640 -0.018 0.000 0.245 317 D C 0.265 176.527 176.300 -0.062 0.000 1.224 317 D CA -0.421 53.570 54.000 -0.015 0.000 0.879 317 D CB 0.403 41.206 40.800 0.005 0.000 1.057 317 D HN 0.525 nan 8.370 nan 0.000 0.491 318 Y N 2.474 122.802 120.300 0.046 0.000 2.632 318 Y HA 0.063 4.602 4.550 -0.018 0.000 0.301 318 Y C 0.919 176.834 175.900 0.026 0.000 1.172 318 Y CA 0.130 58.252 58.100 0.037 0.000 1.328 318 Y CB 0.063 38.552 38.460 0.048 0.000 1.016 318 Y HN 0.279 nan 8.280 nan 0.000 0.529 319 L N 0.000 121.303 121.223 0.133 0.000 2.949 319 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 319 L CA 0.000 54.890 54.840 0.083 0.000 0.813 319 L CB 0.000 42.101 42.059 0.071 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502