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_A 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 -1.018 176.319 177.300 0.061 0.000 1.290 7 P CA -0.770 62.373 63.100 0.072 0.000 0.889 7 P CB 1.205 32.927 31.700 0.037 0.000 1.190 8 I N 0.878 121.436 120.570 -0.019 0.000 2.562 8 I HA 0.411 4.580 4.170 -0.001 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 1.432 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 4.880 125.056 120.200 -0.039 0.000 2.255 9 E HA 0.489 4.839 4.350 -0.001 0.000 0.256 9 E C -1.539 175.059 176.600 -0.002 0.000 0.887 9 E CA -0.416 55.982 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 5.680 126.257 120.570 0.013 0.000 2.325 10 I HA 0.316 4.486 4.170 -0.001 0.000 0.291 10 I C -0.305 175.836 176.117 0.040 0.000 1.019 10 I CA -0.114 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 5.877 126.454 120.570 0.012 0.000 2.410 11 I HA 0.439 4.609 4.170 -0.001 0.000 0.286 11 I C 0.772 176.912 176.117 0.040 0.000 1.009 11 I CA -0.618 60.676 61.300 -0.009 0.000 1.111 11 I CB 1.517 39.433 38.000 -0.140 0.000 1.262 11 I HN 0.657 nan 8.210 nan 0.000 0.443 12 G N 4.061 112.902 108.800 0.069 0.000 2.491 12 G HA2 0.475 4.434 3.960 -0.001 0.000 0.242 12 G HA3 0.475 4.434 3.960 -0.001 0.000 0.242 12 G C 0.127 175.099 174.900 0.119 0.000 1.266 12 G CA -0.180 44.969 45.100 0.082 0.000 0.844 12 G HN 0.810 nan 8.290 nan 0.000 0.571 13 A N 2.812 125.748 122.820 0.194 0.000 3.045 13 A HA 0.530 4.850 4.320 -0.001 0.000 0.244 13 A C -2.013 175.851 177.584 0.468 0.000 0.917 13 A CA -0.697 51.563 52.037 0.372 0.000 1.075 13 A CB 0.872 20.049 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 -0.779 176.805 177.300 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 2.158 122.201 119.950 0.154 0.000 2.561 15 F HA 0.456 4.982 4.527 -0.001 0.000 0.321 15 F C 0.750 176.545 175.800 -0.009 0.000 1.065 15 F CA -0.605 57.375 58.000 -0.033 0.000 0.934 15 F CB 2.260 41.073 39.000 -0.312 0.000 1.215 15 F HN 0.081 nan 8.300 nan 0.000 0.471 16 S N 1.372 116.571 115.700 -0.835 0.000 2.998 16 S HA 0.191 4.661 4.470 -0.001 0.000 0.256 16 S C 0.448 174.663 174.600 -0.641 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 1.667 121.328 120.400 -1.232 0.000 2.487 17 K HA 0.342 4.661 4.320 -0.001 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 0.690 109.443 108.800 -0.078 0.000 2.426 18 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.214 18 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.214 18 G C 0.285 175.106 174.900 -0.132 0.000 1.156 18 G CA 0.077 45.242 45.100 0.109 0.000 0.802 18 G HN 0.413 nan 8.290 nan 0.000 0.534 19 Q N 0.502 120.112 119.800 -0.316 0.000 2.222 19 Q HA 0.481 4.820 4.340 -0.001 0.000 0.252 19 Q C -2.091 173.719 176.000 -0.316 0.000 0.926 19 Q CA -2.066 53.371 55.803 -0.610 0.000 0.899 19 Q CB 2.624 31.067 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 -0.131 177.098 177.300 -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 4.790 4.340 -0.001 0.000 0.148 21 R C 0.827 177.078 176.300 -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 -2.824 105.939 108.800 -0.061 0.000 2.752 22 G HA2 0.436 4.396 3.960 -0.001 0.000 0.298 22 G HA3 0.436 4.396 3.960 -0.001 0.000 0.298 22 G C -0.052 174.826 174.900 -0.036 0.000 1.434 22 G CA 0.034 45.100 45.100 -0.058 0.000 1.004 22 G HN 0.676 nan 8.290 nan 0.000 0.560 23 G N -0.636 108.144 108.800 -0.033 0.000 2.480 23 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.193 23 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.193 23 G C 1.558 176.457 174.900 -0.002 0.000 1.004 23 G CA 0.997 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 0.582 120.492 119.914 -0.006 0.000 2.594 24 V HA -0.052 4.067 4.120 -0.001 0.000 0.253 24 V C 2.570 178.687 176.094 0.037 0.000 1.069 24 V CA 2.583 64.893 62.300 0.016 0.000 1.082 24 V CB -0.458 31.378 31.823 0.023 0.000 0.680 24 V HN 0.606 nan 8.190 nan 0.000 0.469 25 E N 2.111 122.329 120.200 0.030 0.000 2.268 25 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 25 E C 1.759 178.401 176.600 0.070 0.000 0.995 25 E CA 1.457 57.903 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 0.100 4.420 4.320 -0.001 0.000 0.192 26 K C 1.832 178.452 176.600 0.034 0.000 1.029 26 K CA 0.404 56.712 56.287 0.035 0.000 1.029 26 K CB 0.063 32.575 32.500 0.021 0.000 0.814 26 K HN 0.261 nan 8.250 nan 0.000 0.503 27 G N 2.940 111.764 108.800 0.041 0.000 2.575 27 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.215 27 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.215 27 G C -1.060 173.860 174.900 0.034 0.000 1.262 27 G CA 0.485 45.606 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 2.389 65.516 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 -0.333 122.507 122.820 0.035 0.000 1.877 29 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 29 A C 2.345 179.940 177.584 0.018 0.000 1.186 29 A CA 2.253 54.305 52.037 0.025 0.000 0.620 29 A CB -1.625 17.391 19.000 0.026 0.000 0.822 29 A HN 0.212 nan 8.150 nan 0.000 0.443 30 A N -0.464 122.367 122.820 0.017 0.000 1.933 30 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 30 A C 2.178 179.767 177.584 0.009 0.000 1.175 30 A CA 1.431 53.476 52.037 0.012 0.000 0.628 30 A CB -0.532 18.475 19.000 0.011 0.000 0.814 30 A HN 0.478 nan 8.150 nan 0.000 0.444 31 L N -1.248 119.981 121.223 0.009 0.000 2.005 31 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 31 L C 2.882 179.756 176.870 0.007 0.000 1.072 31 L CA 1.439 56.282 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 0.286 120.793 120.500 0.011 0.000 2.097 32 R HA -0.259 4.080 4.340 -0.001 0.000 0.236 32 R C 2.337 178.643 176.300 0.009 0.000 1.135 32 R CA 1.914 58.020 56.100 0.011 0.000 0.934 32 R CB -0.408 29.901 30.300 0.014 0.000 0.846 32 R HN 0.086 nan 8.270 nan 0.000 0.431 33 K N 0.862 121.267 120.400 0.009 0.000 2.077 33 K HA -0.196 4.123 4.320 -0.001 0.000 0.213 33 K C 1.643 178.247 176.600 0.007 0.000 1.051 33 K CA 2.040 58.331 56.287 0.007 0.000 0.929 33 K CB -0.499 32.006 32.500 0.008 0.000 0.715 33 K HN 0.258 nan 8.250 nan 0.000 0.451 34 A N -0.871 121.953 122.820 0.007 0.000 2.264 34 A HA 0.187 4.506 4.320 -0.001 0.000 0.207 34 A C 1.378 178.966 177.584 0.007 0.000 1.196 34 A CA 1.183 53.224 52.037 0.007 0.000 0.778 34 A CB -0.944 18.059 19.000 0.006 0.000 0.779 34 A HN 0.678 nan 8.150 nan 0.000 0.483 35 G N -1.687 107.116 108.800 0.006 0.000 2.157 35 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.248 35 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.248 35 G C 0.782 175.686 174.900 0.006 0.000 0.979 35 G CA 0.602 45.706 45.100 0.006 0.000 0.650 35 G HN 1.003 nan 8.290 nan 0.000 0.529 36 L N 0.715 121.942 121.223 0.006 0.000 2.034 36 L HA -0.115 4.225 4.340 -0.001 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 41.042 42.059 0.007 0.000 0.890 36 L HN 0.361 nan 8.230 nan 0.000 0.435 37 V N -0.160 119.755 119.914 0.003 0.000 2.231 37 V HA -0.240 3.880 4.120 -0.001 0.000 0.240 37 V C 2.465 178.556 176.094 -0.004 0.000 1.039 37 V CA 1.752 64.050 62.300 -0.003 0.000 0.998 37 V CB -0.789 31.033 31.823 -0.002 0.000 0.639 37 V HN 0.419 nan 8.190 nan 0.000 0.451 38 E N 0.360 120.560 120.200 -0.000 0.000 2.169 38 E HA -0.280 4.070 4.350 -0.001 0.000 0.202 38 E C 2.082 178.685 176.600 0.004 0.000 1.016 38 E CA 1.669 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 4.276 4.320 -0.001 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 1.524 122.748 121.223 0.000 0.000 2.051 40 L HA -0.288 4.051 4.340 -0.001 0.000 0.214 40 L C 2.430 179.287 176.870 -0.022 0.000 1.076 40 L CA 1.298 56.127 54.840 -0.020 0.000 0.758 40 L CB -0.401 41.624 42.059 -0.056 0.000 0.890 40 L HN 0.186 nan 8.230 nan 0.000 0.433 41 K N 0.313 120.704 120.400 -0.014 0.000 2.077 41 K HA -0.259 4.061 4.320 -0.001 0.000 0.213 41 K C 1.740 178.349 176.600 0.015 0.000 1.051 41 K CA 1.776 58.061 56.287 -0.003 0.000 0.929 41 K CB -0.499 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 0.823 121.034 120.200 0.018 0.000 2.510 42 E HA -0.082 4.268 4.350 -0.001 0.000 0.202 42 E C 0.801 177.428 176.600 0.044 0.000 1.072 42 E CA 0.461 56.878 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 -1.299 113.292 114.554 0.061 0.000 2.862 43 T HA 0.077 4.427 4.350 -0.001 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 1.317 70.287 68.868 0.170 0.000 1.072 43 T HN 0.136 nan 8.240 nan 0.000 0.538 44 E N 0.199 120.493 120.200 0.157 0.000 2.330 44 E HA 0.126 4.476 4.350 -0.001 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 0.052 120.332 120.300 -0.033 0.000 2.562 45 Y HA 0.354 4.904 4.550 -0.001 0.000 0.343 45 Y C 0.414 176.263 175.900 -0.085 0.000 1.025 45 Y CA -1.353 56.701 58.100 -0.076 0.000 1.082 45 Y CB 1.451 39.799 38.460 -0.188 0.000 1.264 45 Y HN 0.013 nan 8.280 nan 0.000 0.478 46 N N 0.644 119.394 118.700 0.084 0.000 2.473 46 N HA 0.561 5.301 4.740 -0.001 0.000 0.291 46 N C -1.458 174.051 175.510 -0.000 0.000 1.083 46 N CA -0.190 52.876 53.050 0.026 0.000 0.951 46 N CB 1.924 40.419 38.487 0.012 0.000 1.164 46 N HN 0.310 nan 8.380 nan 0.000 0.480 47 V N 1.244 121.148 119.914 -0.015 0.000 2.680 47 V HA 0.597 4.717 4.120 -0.001 0.000 0.309 47 V C 0.008 176.092 176.094 -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 0.607 nan 8.190 nan 0.000 0.431 48 R N 1.583 122.075 120.500 -0.013 0.000 2.533 48 R HA 0.439 4.778 4.340 -0.001 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 0.910 nan 8.270 nan 0.000 0.438 49 D N 2.033 122.445 120.400 0.021 0.000 2.411 49 D HA 0.038 4.677 4.640 -0.001 0.000 0.225 49 D C 0.725 177.062 176.300 0.062 0.000 1.156 49 D CA -0.161 53.862 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 4.670 4.556 -0.001 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 3.751 3.960 -0.001 0.000 0.225 51 G HA3 -0.208 3.751 3.960 -0.001 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 5.097 4.640 -0.001 0.000 0.227 52 D C 1.288 177.533 176.300 -0.091 0.000 1.091 52 D CA -0.352 53.652 54.000 0.008 0.000 0.840 52 D CB 1.091 41.896 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 4.361 4.340 -0.001 0.000 0.299 53 L C 0.877 177.372 176.870 -0.625 0.000 1.261 53 L CA 0.237 54.849 54.840 -0.380 0.000 0.866 53 L CB -0.005 41.717 42.059 -0.561 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 -0.495 0.000 2.276 54 A HA 0.673 4.992 4.320 -0.001 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 0.231 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 2.019 122.002 119.950 0.054 0.000 2.420 55 F HA 0.445 4.971 4.527 -0.001 0.000 0.342 55 F C 0.524 176.359 175.800 0.059 0.000 1.113 55 F CA -0.929 57.106 58.000 0.059 0.000 1.059 55 F CB 2.015 41.103 39.000 0.146 0.000 1.128 55 F HN 0.430 nan 8.300 nan 0.000 0.475 56 V N 0.098 120.149 119.914 0.229 0.000 2.385 56 V HA 0.368 4.488 4.120 -0.001 0.000 0.269 56 V C -0.131 176.048 176.094 0.142 0.000 1.043 56 V CA -0.741 61.640 62.300 0.135 0.000 0.906 56 V CB 0.911 32.777 31.823 0.072 0.000 0.995 56 V HN 0.602 nan 8.190 nan 0.000 0.467 57 D N 4.341 124.820 120.400 0.132 0.000 2.359 57 D HA 0.156 4.795 4.640 -0.001 0.000 0.250 57 D C 0.299 176.647 176.300 0.081 0.000 1.264 57 D CA 0.166 54.237 54.000 0.118 0.000 0.911 57 D CB 1.613 42.474 40.800 0.101 0.000 1.056 57 D HN 0.568 nan 8.370 nan 0.000 0.499 58 V N 7.082 127.041 119.914 0.075 0.000 2.546 58 V HA -0.048 4.071 4.120 -0.001 0.000 0.279 58 V C -1.525 174.602 176.094 0.054 0.000 0.968 58 V CA -0.746 61.586 62.300 0.054 0.000 1.157 58 V CB -0.575 31.276 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 0.305 177.631 177.300 0.043 0.000 1.193 59 P CA 0.200 63.325 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 1.518 120.245 118.700 0.044 0.000 2.765 60 N HA -0.169 4.571 4.740 -0.001 0.000 0.254 60 N C -1.131 174.415 175.510 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 1.228 121.667 120.400 0.066 0.000 2.522 61 D HA 0.139 4.779 4.640 -0.001 0.000 0.218 61 D C 0.083 176.440 176.300 0.095 0.000 1.149 61 D CA -0.048 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 0.433 nan 8.370 nan 0.000 0.518 62 S N 2.069 117.828 115.700 0.098 0.000 2.560 62 S HA 0.255 4.725 4.470 -0.001 0.000 0.284 62 S C -2.343 172.340 174.600 0.138 0.000 1.327 62 S CA -1.292 56.969 58.200 0.102 0.000 1.055 62 S CB 0.908 64.166 63.200 0.096 0.000 0.868 62 S HN 0.155 nan 8.310 nan 0.000 0.506 63 P HA 0.130 nan 4.420 nan 0.000 0.271 63 P C -0.665 176.747 177.300 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 4.595 4.527 -0.001 0.000 0.347 64 F C 1.136 176.990 175.800 0.091 0.000 1.284 64 F CA 0.543 58.607 58.000 0.107 0.000 1.175 64 F CB -0.856 38.233 39.000 0.148 0.000 1.542 64 F HN 0.510 nan 8.300 nan 0.000 0.661 65 Q N 1.778 121.449 119.800 -0.215 0.000 1.509 65 Q HA -0.356 3.983 4.340 -0.001 0.000 0.310 65 Q C 1.328 177.290 176.000 -0.063 0.000 0.846 65 Q CA 1.870 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 4.159 4.170 -0.001 0.000 0.242 66 I C 1.111 177.272 176.117 0.073 0.000 1.087 66 I CA 0.401 61.712 61.300 0.018 0.000 1.393 66 I CB -0.087 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 3.716 123.708 119.914 0.130 0.000 2.703 67 V HA -0.171 3.949 4.120 -0.001 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 -1.184 30.841 31.823 0.337 0.000 0.845 67 V HN 0.317 nan 8.190 nan 0.000 0.476 68 K N 3.806 124.293 120.400 0.145 0.000 2.123 68 K HA 0.434 4.754 4.320 -0.001 0.000 0.248 68 K C 0.607 177.300 176.600 0.155 0.000 0.969 68 K CA -0.743 55.621 56.287 0.128 0.000 0.882 68 K CB 0.559 33.102 32.500 0.072 0.000 1.080 68 K HN 0.663 nan 8.250 nan 0.000 0.441 69 N N 1.043 119.829 118.700 0.143 0.000 2.699 69 N HA -0.176 4.564 4.740 -0.001 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 1.384 64.734 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 4.310 4.340 -0.001 0.000 0.235 71 R C 2.728 179.015 176.300 -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 4.332 4.470 -0.001 0.000 0.225 72 S C 2.175 176.835 174.600 0.100 0.000 1.039 72 S CA 1.575 59.850 58.200 0.126 0.000 1.033 72 S CB -0.278 63.041 63.200 0.199 0.000 0.887 72 S HN 0.092 nan 8.310 nan 0.000 0.447 73 V N 1.610 121.616 119.914 0.153 0.000 2.323 73 V HA -0.071 4.049 4.120 -0.001 0.000 0.244 73 V C 2.702 178.616 176.094 -0.300 0.000 1.041 73 V CA 1.769 64.084 62.300 0.024 0.000 1.025 73 V CB -1.651 30.425 31.823 0.421 0.000 0.656 73 V HN 0.568 nan 8.190 nan 0.000 0.451 74 G N 0.363 108.771 108.800 -0.653 0.000 2.529 74 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.219 74 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.219 74 G C 1.593 176.311 174.900 -0.303 0.000 1.177 74 G CA 1.579 46.138 45.100 -0.903 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 4.467 4.320 -0.001 0.000 0.206 75 K C 2.686 179.135 176.600 -0.251 0.000 1.049 75 K CA 1.597 57.738 56.287 -0.244 0.000 0.933 75 K CB -0.818 31.605 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 4.100 4.320 -0.001 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 -0.666 117.862 118.700 -0.287 0.000 2.223 77 N HA -0.150 4.589 4.740 -0.001 0.000 0.185 77 N C 1.773 177.098 175.510 -0.309 0.000 1.016 77 N CA 1.307 54.349 53.050 -0.015 0.000 0.863 77 N CB -0.265 38.469 38.487 0.411 0.000 0.983 77 N HN 0.721 nan 8.380 nan 0.000 0.429 78 E N 1.228 120.937 120.200 -0.818 0.000 2.058 78 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 78 E C 1.808 178.018 176.600 -0.651 0.000 0.997 78 E CA 1.206 56.723 56.400 -1.472 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 0.122 119.722 119.800 -0.332 0.000 2.030 79 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 79 Q C 2.382 178.327 176.000 -0.092 0.000 0.986 79 Q CA 1.504 57.218 55.803 -0.148 0.000 0.843 79 Q CB -0.291 28.433 28.738 -0.023 0.000 0.904 79 Q HN 0.250 nan 8.270 nan 0.000 0.420 80 L N 0.976 122.190 121.223 -0.015 0.000 1.989 80 L HA -0.192 4.148 4.340 -0.001 0.000 0.211 80 L C 2.274 179.147 176.870 0.005 0.000 1.071 80 L CA 2.302 57.159 54.840 0.028 0.000 0.749 80 L CB -1.016 41.109 42.059 0.111 0.000 0.890 80 L HN 0.196 nan 8.230 nan 0.000 0.431 81 A N -0.684 122.145 122.820 0.014 0.000 1.997 81 A HA -0.215 4.105 4.320 -0.001 0.000 0.221 81 A C 2.403 180.004 177.584 0.029 0.000 1.172 81 A CA 2.239 54.330 52.037 0.091 0.000 0.645 81 A CB -1.206 17.941 19.000 0.244 0.000 0.813 81 A HN 0.662 nan 8.150 nan 0.000 0.454 82 A N -0.629 122.159 122.820 -0.053 0.000 1.832 82 A HA 0.028 4.348 4.320 -0.001 0.000 0.214 82 A C 2.207 179.777 177.584 -0.022 0.000 1.200 82 A CA 1.723 53.735 52.037 -0.041 0.000 0.610 82 A CB -1.140 17.812 19.000 -0.080 0.000 0.842 82 A HN 0.467 nan 8.150 nan 0.000 0.444 83 V N -0.133 119.755 119.914 -0.043 0.000 2.324 83 V HA -0.271 3.849 4.120 -0.001 0.000 0.250 83 V C 2.572 178.614 176.094 -0.086 0.000 1.060 83 V CA 2.102 64.356 62.300 -0.076 0.000 1.042 83 V CB -1.009 30.704 31.823 -0.184 0.000 0.650 83 V HN 0.360 nan 8.190 nan 0.000 0.450 84 V N 0.183 120.064 119.914 -0.055 0.000 2.220 84 V HA -0.296 3.823 4.120 -0.001 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 -1.312 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 3.958 4.320 -0.001 0.000 0.219 85 A C 2.166 179.778 177.584 0.046 0.000 1.197 85 A CA 2.612 54.691 52.037 0.068 0.000 0.637 85 A CB -0.735 18.304 19.000 0.066 0.000 0.827 85 A HN 0.626 nan 8.150 nan 0.000 0.450 86 E N -0.010 120.207 120.200 0.027 0.000 2.033 86 E HA -0.199 4.151 4.350 -0.001 0.000 0.199 86 E C 2.194 178.813 176.600 0.032 0.000 1.011 86 E CA 2.856 59.272 56.400 0.026 0.000 0.815 86 E CB -0.808 28.907 29.700 0.025 0.000 0.755 86 E HN 0.683 nan 8.360 nan 0.000 0.451 87 T N -1.638 112.930 114.554 0.024 0.000 2.962 87 T HA -0.098 4.251 4.350 -0.001 0.000 0.270 87 T C 1.796 176.526 174.700 0.049 0.000 1.088 87 T CA 0.980 63.099 62.100 0.033 0.000 1.127 87 T CB -0.130 68.746 68.868 0.012 0.000 0.883 87 T HN 0.031 nan 8.240 nan 0.000 0.493 88 Q N 1.281 121.118 119.800 0.062 0.000 2.119 88 Q HA -0.019 4.321 4.340 -0.001 0.000 0.201 88 Q C 2.335 178.397 176.000 0.102 0.000 0.972 88 Q CA 1.419 57.294 55.803 0.121 0.000 0.847 88 Q CB -0.345 28.506 28.738 0.190 0.000 0.903 88 Q HN 0.730 nan 8.270 nan 0.000 0.433 89 K N 0.778 121.210 120.400 0.054 0.000 2.063 89 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 89 K C 0.696 177.313 176.600 0.030 0.000 1.048 89 K CA 1.293 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 0.145 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 4.761 4.740 -0.001 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 3.630 3.960 -0.001 0.000 0.286 91 G HA3 -0.330 3.630 3.960 -0.001 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 -1.591 113.018 114.554 0.091 0.000 2.875 92 T HA 0.676 5.026 4.350 -0.001 0.000 0.284 92 T C 0.569 175.318 174.700 0.083 0.000 0.995 92 T CA -1.003 61.142 62.100 0.075 0.000 1.060 92 T CB 1.808 70.706 68.868 0.049 0.000 0.967 92 T HN 0.375 nan 8.240 nan 0.000 0.476 93 I N 3.772 124.395 120.570 0.087 0.000 2.471 93 I HA 0.147 4.317 4.170 -0.001 0.000 0.286 93 I C 1.017 177.165 176.117 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 38.843 38.000 0.177 0.000 1.403 93 I HN 0.835 nan 8.210 nan 0.000 0.530 94 S N 6.168 121.876 115.700 0.012 0.000 2.499 94 S HA 0.504 4.973 4.470 -0.001 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 1.402 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 4.360 124.304 119.914 0.051 0.000 2.376 95 V HA 0.353 4.473 4.120 -0.001 0.000 0.287 95 V C -0.420 175.704 176.094 0.051 0.000 1.015 95 V CA -0.695 61.655 62.300 0.083 0.000 0.834 95 V CB 1.582 33.481 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 4.590 4.120 -0.001 0.000 0.286 96 V C -0.086 176.037 176.094 0.048 0.000 1.034 96 V CA -0.516 61.818 62.300 0.057 0.000 0.893 96 V CB 1.709 33.584 31.823 0.086 0.000 0.982 96 V HN 0.618 nan 8.190 nan 0.000 0.452 97 L N 4.920 126.176 121.223 0.055 0.000 2.276 97 L HA 0.605 4.945 4.340 -0.001 0.000 0.286 97 L C 0.940 177.852 176.870 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 4.514 3.960 -0.001 0.000 0.268 98 G HA3 0.554 4.514 3.960 -0.001 0.000 0.268 98 G C 0.174 175.123 174.900 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 -0.237 108.625 108.800 0.103 0.000 2.764 99 G HA2 0.232 4.192 3.960 -0.001 0.000 0.686 99 G HA3 0.232 4.192 3.960 -0.001 0.000 0.686 99 G C -0.215 174.766 174.900 0.136 0.000 1.258 99 G CA 0.203 45.393 45.100 0.149 0.000 0.846 99 G HN 1.371 nan 8.290 nan 0.000 0.596 100 D N -0.112 120.385 120.400 0.163 0.000 2.368 100 D HA 0.152 4.792 4.640 -0.001 0.000 0.240 100 D C 1.201 177.666 176.300 0.276 0.000 1.169 100 D CA 0.162 54.289 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 -0.615 118.564 119.070 0.181 0.000 2.518 101 H HA -0.150 4.405 4.556 -0.001 0.000 0.292 101 H C 1.923 177.378 175.328 0.211 0.000 1.068 101 H CA 0.991 57.130 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 -0.096 115.827 115.700 0.371 0.000 2.399 102 S HA -0.175 4.295 4.470 -0.001 0.000 0.231 102 S C 1.982 176.722 174.600 0.233 0.000 1.022 102 S CA 0.909 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 1.730 121.481 119.600 0.252 0.000 2.539 103 M HA 0.176 4.655 4.480 -0.001 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 30.670 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 4.117 4.320 -0.001 0.000 0.218 104 A C 2.237 180.002 177.584 0.302 0.000 1.188 104 A CA 1.614 53.863 52.037 0.353 0.000 0.631 104 A CB -0.806 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 3.834 4.170 -0.001 0.000 0.240 105 I C 2.727 179.009 176.117 0.275 0.000 1.054 105 I CA 1.615 63.043 61.300 0.213 0.000 1.311 105 I CB -0.906 37.186 38.000 0.154 0.000 1.024 105 I HN 0.436 nan 8.210 nan 0.000 0.402 106 G N -0.556 108.456 108.800 0.353 0.000 2.418 106 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.217 106 G HA3 -0.296 3.664 3.960 -0.001 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 4.349 4.470 -0.001 0.000 0.222 107 S C 2.427 177.075 174.600 0.080 0.000 1.035 107 S CA 1.444 59.743 58.200 0.165 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 0.060 0.000 2.163 108 I HA -0.115 4.054 4.170 -0.001 0.000 0.240 108 I C 2.710 178.862 176.117 0.059 0.000 1.081 108 I CA 1.123 62.368 61.300 -0.091 0.000 1.353 108 I CB -1.039 36.977 38.000 0.027 0.000 1.054 108 I HN 0.294 nan 8.210 nan 0.000 0.407 109 S N 1.329 117.113 115.700 0.140 0.000 2.377 109 S HA -0.220 4.250 4.470 -0.001 0.000 0.224 109 S C 2.182 176.895 174.600 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 0.799 109.723 108.800 0.207 0.000 2.599 110 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.219 110 G HA3 -0.355 3.605 3.960 -0.001 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 0.785 119.881 119.070 0.045 0.000 2.289 111 H HA -0.156 4.400 4.556 -0.001 0.000 0.294 111 H C 2.930 178.304 175.328 0.076 0.000 1.095 111 H CA 1.251 57.330 56.048 0.051 0.000 1.256 111 H CB -0.041 29.688 29.762 -0.054 0.000 1.359 111 H HN 0.365 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 4.039 4.320 -0.001 0.000 0.219 112 A C 2.403 180.013 177.584 0.042 0.000 1.191 112 A CA 1.959 54.004 52.037 0.014 0.000 0.638 112 A CB -0.675 18.342 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 4.171 4.340 -0.001 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 29.367 30.300 0.074 0.000 0.845 113 R HN 0.396 nan 8.270 nan 0.000 0.431 114 V N -0.266 119.663 119.914 0.025 0.000 2.626 114 V HA -0.159 3.960 4.120 -0.001 0.000 0.252 114 V C 0.271 176.202 176.094 -0.273 0.000 1.067 114 V CA 1.500 63.745 62.300 -0.090 0.000 1.081 114 V CB -0.633 31.166 31.823 -0.040 0.000 0.686 114 V HN 0.384 nan 8.190 nan 0.000 0.468 115 H N -0.481 118.599 119.070 0.016 0.000 2.538 115 H HA 0.223 4.778 4.556 -0.000 0.000 0.239 115 H C -1.902 173.360 175.328 -0.110 0.000 1.401 115 H CA -1.146 54.870 56.048 -0.053 0.000 1.499 115 H CB 1.376 31.076 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 0.676 177.978 177.300 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 32.258 31.700 0.008 0.000 0.788 117 D N 0.187 120.599 120.400 0.021 0.000 2.340 117 D HA -0.008 4.632 4.640 -0.001 0.000 0.220 117 D C 1.059 177.357 176.300 -0.003 0.000 1.039 117 D CA -0.147 53.860 54.000 0.013 0.000 0.866 117 D CB -0.778 40.037 40.800 0.025 0.000 0.913 117 D HN 0.151 nan 8.370 nan 0.000 0.523 118 L N 1.067 122.270 121.223 -0.033 0.000 2.492 118 L HA 0.182 4.521 4.340 -0.001 0.000 0.280 118 L C 0.314 177.181 176.870 -0.004 0.000 1.240 118 L CA -1.343 53.456 54.840 -0.068 0.000 0.831 118 L CB -0.049 41.865 42.059 -0.242 0.000 1.100 118 L HN 0.211 nan 8.230 nan 0.000 0.505 119 C N 0.310 119.636 119.300 0.044 0.000 2.630 119 C HA 0.963 5.422 4.460 -0.001 0.000 0.346 119 C C -0.064 175.019 174.990 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 29.017 27.740 0.098 0.000 2.279 119 C HN 0.830 nan 8.230 nan 0.000 0.498 120 V N 2.433 122.447 119.914 0.166 0.000 2.540 120 V HA 0.486 4.606 4.120 -0.001 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 1.496 33.478 31.823 0.264 0.000 0.992 120 V HN 0.762 nan 8.190 nan 0.000 0.428 121 I N 4.085 124.732 120.570 0.129 0.000 2.330 121 I HA 0.257 4.427 4.170 -0.001 0.000 0.286 121 I C -0.513 175.642 176.117 0.063 0.000 1.025 121 I CA -0.378 60.961 61.300 0.066 0.000 1.197 121 I CB 1.203 39.205 38.000 0.002 0.000 1.358 121 I HN 0.748 nan 8.210 nan 0.000 0.467 122 W N 8.097 129.314 121.300 -0.139 0.000 2.291 122 W HA 0.451 5.110 4.660 -0.001 0.000 0.312 122 W C -1.337 175.156 176.519 -0.043 0.000 1.061 122 W CA -0.502 56.778 57.345 -0.108 0.000 1.296 122 W CB 1.685 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 7.230 127.022 119.914 -0.202 0.000 2.347 123 V HA 0.340 4.460 4.120 -0.001 0.000 0.280 123 V C -0.257 175.813 176.094 -0.040 0.000 1.021 123 V CA -0.020 62.121 62.300 -0.265 0.000 0.847 123 V CB 1.250 32.474 31.823 -0.999 0.000 0.990 123 V HN 0.489 nan 8.190 nan 0.000 0.444 124 D N 3.050 123.566 120.400 0.193 0.000 2.720 124 D HA 0.382 5.021 4.640 -0.001 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 2.242 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 4.404 4.320 -0.001 0.000 0.217 125 A C 0.370 177.655 177.584 -0.500 0.000 1.156 125 A CA 1.228 53.070 52.037 -0.324 0.000 0.683 125 A CB -0.448 18.216 19.000 -0.560 0.000 0.808 125 A HN 0.569 nan 8.150 nan 0.000 0.455 126 H N -2.587 116.539 119.070 0.092 0.000 2.676 126 H HA 0.498 5.054 4.556 -0.000 0.000 0.352 126 H C 1.219 176.543 175.328 -0.007 0.000 1.193 126 H CA 0.005 56.063 56.048 0.017 0.000 1.243 126 H CB 0.735 30.516 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 4.345 4.350 -0.001 0.000 0.255 127 T C 0.093 174.716 174.700 -0.128 0.000 1.073 127 T CA 0.344 62.197 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 0.476 120.857 120.400 -0.033 0.000 2.811 128 D HA -0.153 4.486 4.640 -0.001 0.000 0.231 128 D C 0.177 176.387 176.300 -0.149 0.000 1.157 128 D CA 0.430 54.396 54.000 -0.057 0.000 0.716 128 D CB -1.588 39.251 40.800 0.065 0.000 1.077 128 D HN 0.550 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 4.181 4.170 -0.001 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 -0.114 nan 8.210 nan 0.000 0.424 130 N N 1.889 120.524 118.700 -0.109 0.000 2.520 130 N HA 0.109 4.849 4.740 -0.001 0.000 0.273 130 N C -0.012 175.406 175.510 -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 39.690 38.487 -0.057 0.000 1.092 130 N HN 0.231 nan 8.380 nan 0.000 0.457 131 T N 0.195 114.623 114.554 -0.209 0.000 2.918 131 T HA 0.326 4.676 4.350 -0.001 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 70.228 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 1.368 178.695 177.300 0.046 0.000 1.147 132 P CA 1.103 64.231 63.100 0.047 0.000 0.827 132 P CB -0.068 31.773 31.700 0.235 0.000 0.778 133 L N -1.525 119.709 121.223 0.018 0.000 2.034 133 L HA -0.078 4.262 4.340 -0.001 0.000 0.203 133 L C 2.553 179.424 176.870 0.002 0.000 1.074 133 L CA 2.127 56.982 54.840 0.026 0.000 0.748 133 L CB -1.870 40.219 42.059 0.050 0.000 0.905 133 L HN 0.053 nan 8.230 nan 0.000 0.439 134 T N -2.981 111.564 114.554 -0.015 0.000 2.962 134 T HA -0.073 4.276 4.350 -0.001 0.000 0.270 134 T C 1.038 175.732 174.700 -0.010 0.000 1.088 134 T CA 0.614 62.708 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 0.809 115.356 114.554 -0.012 0.000 2.937 135 T HA 0.199 4.548 4.350 -0.001 0.000 0.316 135 T C 0.976 175.681 174.700 0.008 0.000 1.079 135 T CA -0.219 61.882 62.100 0.001 0.000 1.131 135 T CB 0.941 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 1.016 116.724 115.700 0.013 0.000 2.535 136 S HA 0.200 4.670 4.470 -0.001 0.000 0.214 136 S C 1.066 175.676 174.600 0.017 0.000 0.980 136 S CA -0.078 58.130 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 -0.448 115.268 115.700 0.025 0.000 2.745 137 S HA 0.731 5.201 4.470 -0.001 0.000 0.306 137 S C 0.454 175.077 174.600 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 0.261 109.087 108.800 0.044 0.000 3.575 138 G HA2 0.198 4.157 3.960 -0.001 0.000 0.273 138 G HA3 0.198 4.157 3.960 -0.001 0.000 0.273 138 G C -0.337 174.606 174.900 0.072 0.000 1.053 138 G CA -0.565 44.574 45.100 0.064 0.000 0.803 138 G HN 0.589 nan 8.290 nan 0.000 0.528 139 N N 1.458 120.197 118.700 0.065 0.000 2.416 139 N HA 0.100 4.839 4.740 -0.001 0.000 0.265 139 N C 1.317 176.909 175.510 0.137 0.000 1.195 139 N CA -0.061 53.036 53.050 0.078 0.000 0.943 139 N CB 1.824 40.340 38.487 0.048 0.000 1.115 139 N HN 0.102 nan 8.380 nan 0.000 0.481 140 L N 1.624 122.909 121.223 0.103 0.000 2.265 140 L HA -0.172 4.168 4.340 -0.001 0.000 0.215 140 L C 1.994 178.940 176.870 0.125 0.000 1.117 140 L CA 1.014 55.880 54.840 0.043 0.000 0.782 140 L CB -0.527 41.534 42.059 0.002 0.000 0.914 140 L HN 0.713 nan 8.230 nan 0.000 0.441 141 H N -1.602 117.494 119.070 0.044 0.000 2.568 141 H HA 0.009 4.565 4.556 -0.001 0.000 0.281 141 H C 1.509 176.877 175.328 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 4.025 3.960 -0.001 0.000 0.274 142 G HA3 0.065 4.025 3.960 -0.001 0.000 0.274 142 G C 0.602 175.473 174.900 -0.048 0.000 1.007 142 G CA -0.298 44.752 45.100 -0.082 0.000 0.825 142 G HN 0.464 nan 8.290 nan 0.000 0.508 143 Q N -0.319 119.454 119.800 -0.046 0.000 2.127 143 Q HA 0.105 4.444 4.340 -0.001 0.000 0.222 143 Q C -1.440 174.518 176.000 -0.069 0.000 0.794 143 Q CA -0.981 54.782 55.803 -0.066 0.000 1.010 143 Q CB 1.072 29.784 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 1.413 64.494 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 -0.320 119.460 119.914 -0.223 0.000 2.453 145 V HA -0.306 3.813 4.120 -0.001 0.000 0.252 145 V C 2.440 178.481 176.094 -0.090 0.000 1.068 145 V CA 2.152 64.292 62.300 -0.267 0.000 1.070 145 V CB -1.928 29.628 31.823 -0.445 0.000 0.664 145 V HN 0.146 nan 8.190 nan 0.000 0.461 146 A N -0.063 122.729 122.820 -0.047 0.000 1.858 146 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 146 A C 1.988 179.611 177.584 0.064 0.000 1.190 146 A CA 1.860 53.856 52.037 -0.067 0.000 0.617 146 A CB -0.719 18.127 19.000 -0.256 0.000 0.827 146 A HN 0.448 nan 8.150 nan 0.000 0.443 147 F N -0.069 119.835 119.950 -0.077 0.000 2.216 147 F HA -0.056 4.471 4.527 -0.001 0.000 0.300 147 F C 1.994 177.791 175.800 -0.004 0.000 1.085 147 F CA 1.017 59.035 58.000 0.030 0.000 1.326 147 F CB -0.522 38.432 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 0.004 4.344 4.340 -0.001 0.000 0.214 148 L C 0.849 177.742 176.870 0.039 0.000 1.115 148 L CA 0.111 54.998 54.840 0.077 0.000 0.820 148 L CB -0.171 41.933 42.059 0.076 0.000 0.944 148 L HN -0.027 nan 8.230 nan 0.000 0.452 149 L N 0.829 122.072 121.223 0.032 0.000 2.367 149 L HA 0.060 4.400 4.340 -0.001 0.000 0.275 149 L C 1.211 178.092 176.870 0.017 0.000 1.129 149 L CA -0.157 54.690 54.840 0.013 0.000 0.839 149 L CB 1.126 43.182 42.059 -0.005 0.000 1.133 149 L HN 0.139 nan 8.230 nan 0.000 0.453 150 K N 2.651 123.053 120.400 0.004 0.000 1.973 150 K HA -0.155 4.165 4.320 -0.001 0.000 0.210 150 K C 1.561 178.157 176.600 -0.005 0.000 1.045 150 K CA 1.295 57.578 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 4.189 4.350 -0.001 0.000 0.202 151 E C 1.694 178.298 176.600 0.007 0.000 1.014 151 E CA 0.915 57.311 56.400 -0.008 0.000 0.823 151 E CB -0.349 29.340 29.700 -0.017 0.000 0.736 151 E HN 0.243 nan 8.360 nan 0.000 0.478 152 L N 0.092 121.336 121.223 0.036 0.000 2.628 152 L HA 0.128 4.467 4.340 -0.001 0.000 0.229 152 L C 0.780 177.750 176.870 0.166 0.000 1.137 152 L CA -0.251 54.657 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 0.526 120.935 120.400 0.014 0.000 2.368 153 K HA 0.257 4.577 4.320 -0.001 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 3.944 112.521 108.800 -0.373 0.000 2.347 154 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.247 154 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.247 154 G C 0.699 175.478 174.900 -0.200 0.000 1.037 154 G CA 0.204 45.130 45.100 -0.290 0.000 0.622 154 G HN 0.652 nan 8.290 nan 0.000 0.521 155 K N 0.494 120.858 120.400 -0.060 0.000 2.675 155 K HA 0.191 4.511 4.320 -0.001 0.000 0.194 155 K C 0.411 177.174 176.600 0.272 0.000 1.029 155 K CA 1.295 57.650 56.287 0.114 0.000 0.980 155 K CB -1.025 31.573 32.500 0.164 0.000 0.803 155 K HN 0.957 nan 8.250 nan 0.000 0.493 156 F N -2.313 117.595 119.950 -0.069 0.000 2.725 156 F HA 0.402 4.929 4.527 -0.000 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 0.220 39.170 39.000 -0.083 0.000 1.286 156 F HN -0.259 nan 8.300 nan 0.000 0.440 157 P HA 0.083 nan 4.420 nan 0.000 0.276 157 P C -1.041 176.246 177.300 -0.022 0.000 1.264 157 P CA 0.030 63.200 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 -0.360 120.028 120.400 -0.020 0.000 2.349 158 D HA 0.274 4.914 4.640 -0.001 0.000 0.232 158 D C -0.215 175.846 176.300 -0.398 0.000 1.071 158 D CA -0.330 53.563 54.000 -0.178 0.000 0.832 158 D CB 1.437 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 3.661 123.406 119.914 -0.281 0.000 2.649 159 V HA 0.196 4.315 4.120 -0.001 0.000 0.292 159 V C -2.035 174.008 176.094 -0.085 0.000 1.055 159 V CA -1.547 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 1.347 64.431 63.100 -0.027 0.000 0.763 160 P CB 0.597 32.293 31.700 -0.007 0.000 0.806 161 G N 2.395 111.200 108.800 0.007 0.000 2.254 161 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.225 161 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.225 161 G C 0.517 175.367 174.900 -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 2.701 122.770 119.950 0.198 0.000 2.645 162 F HA 0.276 4.802 4.527 -0.000 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 0.554 39.731 39.000 0.294 0.000 1.026 162 F HN 0.256 nan 8.300 nan 0.000 0.536 163 S N 0.510 116.299 115.700 0.148 0.000 2.399 163 S HA -0.213 4.256 4.470 -0.001 0.000 0.231 163 S C 1.874 176.524 174.600 0.082 0.000 1.022 163 S CA 1.076 59.330 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 2.149 123.481 121.300 0.054 0.000 2.519 164 W HA 0.306 4.966 4.660 -0.001 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 28.231 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 4.195 4.120 -0.001 0.000 0.303 165 V C 0.292 176.262 176.094 -0.208 0.000 1.046 165 V CA 0.953 62.876 62.300 -0.628 0.000 1.126 165 V CB 0.834 32.342 31.823 -0.524 0.000 0.934 165 V HN 0.025 nan 8.190 nan 0.000 0.487 166 T N 6.691 121.175 114.554 -0.116 0.000 2.963 166 T HA 0.310 4.660 4.350 -0.001 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 4.098 123.404 119.300 0.011 0.000 2.906 168 C HA 0.433 4.893 4.460 -0.001 0.000 0.274 168 C C 0.644 175.643 174.990 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 0.026 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 0.684 4.853 4.170 -0.001 0.000 0.302 169 I C -0.698 175.424 176.117 0.010 0.000 1.246 169 I CA -0.587 60.722 61.300 0.015 0.000 1.010 169 I CB 1.345 39.361 38.000 0.026 0.000 1.259 169 I HN 0.212 nan 8.210 nan 0.000 0.434 170 S N 2.177 117.884 115.700 0.012 0.000 2.578 170 S HA 0.746 5.215 4.470 -0.001 0.000 0.301 170 S C 1.035 175.649 174.600 0.024 0.000 1.091 170 S CA -0.123 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 0.837 123.671 122.820 0.024 0.000 2.204 171 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 171 A C 1.640 179.285 177.584 0.102 0.000 1.165 171 A CA 1.656 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 4.451 4.320 -0.001 0.000 0.202 172 K C 0.054 176.700 176.600 0.076 0.000 1.022 172 K CA 0.383 56.736 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 0.384 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 0.125 4.765 4.640 -0.001 0.000 0.210 173 D C 0.025 176.398 176.300 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 0.176 nan 8.370 nan 0.000 0.504 174 I N 0.869 121.513 120.570 0.123 0.000 2.646 174 I HA 0.374 4.543 4.170 -0.001 0.000 0.299 174 I C -1.494 174.664 176.117 0.068 0.000 1.036 174 I CA -0.800 60.539 61.300 0.064 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 6.571 126.502 119.914 0.028 0.000 2.686 175 V HA 0.389 4.509 4.120 -0.001 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 1.776 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 5.285 4.550 -0.000 0.000 0.325 176 Y C 0.255 176.308 175.900 0.255 0.000 1.199 176 Y CA -0.704 57.535 58.100 0.232 0.000 1.206 176 Y CB 1.611 40.169 38.460 0.162 0.000 1.229 176 Y HN 0.415 nan 8.280 nan 0.000 0.480 177 I N 1.299 122.095 120.570 0.377 0.000 2.611 177 I HA 0.412 4.581 4.170 -0.001 0.000 0.287 177 I C 0.274 176.478 176.117 0.146 0.000 1.184 177 I CA -0.131 61.302 61.300 0.222 0.000 1.054 177 I CB 1.951 39.973 38.000 0.037 0.000 1.257 177 I HN 0.811 nan 8.210 nan 0.000 0.435 178 G N 5.337 114.214 108.800 0.130 0.000 2.541 178 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.201 178 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.201 178 G C 0.265 175.177 174.900 0.021 0.000 1.026 178 G CA -0.731 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 1.339 122.563 121.223 0.002 0.000 2.931 179 L HA -0.008 4.331 4.340 -0.001 0.000 0.321 179 L C 1.687 178.471 176.870 -0.144 0.000 1.210 179 L CA 1.877 56.636 54.840 -0.135 0.000 0.856 179 L CB 0.026 41.919 42.059 -0.277 0.000 1.164 179 L HN 0.786 nan 8.230 nan 0.000 0.527 180 R N 0.248 120.637 120.500 -0.185 0.000 2.395 180 R HA 0.189 4.528 4.340 -0.001 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 30.358 30.300 -0.102 0.000 1.679 180 R HN 0.519 nan 8.270 nan 0.000 0.480 181 D N 1.322 121.609 120.400 -0.188 0.000 2.823 181 D HA 0.180 4.820 4.640 -0.001 0.000 0.255 181 D C -1.321 174.925 176.300 -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 1.948 121.778 119.914 -0.140 0.000 2.370 182 V HA 0.379 4.499 4.120 -0.001 0.000 0.279 182 V C 0.636 176.683 176.094 -0.078 0.000 1.029 182 V CA -0.967 61.251 62.300 -0.137 0.000 0.870 182 V CB 1.470 33.150 31.823 -0.239 0.000 0.984 182 V HN 0.310 nan 8.190 nan 0.000 0.451 183 D N 5.906 126.286 120.400 -0.033 0.000 2.400 183 D HA 0.103 4.743 4.640 -0.001 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 0.258 nan 8.370 nan 0.000 0.436 184 P HA -0.153 nan 4.420 nan 0.000 0.215 184 P C 1.312 178.675 177.300 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 3.669 3.960 -0.001 0.000 0.216 185 G HA3 -0.291 3.669 3.960 -0.001 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 -0.637 119.583 120.200 0.034 0.000 2.113 186 E HA -0.311 4.039 4.350 -0.001 0.000 0.210 186 E C 2.078 178.684 176.600 0.009 0.000 1.040 186 E CA 1.551 57.940 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 -0.877 118.154 119.070 -0.067 0.000 2.267 187 H HA -0.232 4.324 4.556 -0.000 0.000 0.297 187 H C 2.293 177.620 175.328 -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 4.224 4.550 -0.001 0.000 0.268 188 Y C 2.604 178.419 175.900 -0.141 0.000 1.177 188 Y CA 2.155 60.135 58.100 -0.201 0.000 1.111 188 Y CB -0.968 37.430 38.460 -0.103 0.000 0.952 188 Y HN 0.246 nan 8.280 nan 0.000 0.491 189 I N 0.489 120.897 120.570 -0.269 0.000 2.145 189 I HA -0.373 3.796 4.170 -0.001 0.000 0.244 189 I C 2.585 178.558 176.117 -0.241 0.000 1.075 189 I CA 2.393 63.499 61.300 -0.323 0.000 1.332 189 I CB -0.763 37.154 38.000 -0.137 0.000 1.033 189 I HN 0.501 nan 8.210 nan 0.000 0.410 190 I N -1.549 118.937 120.570 -0.141 0.000 2.439 190 I HA -0.151 4.018 4.170 -0.001 0.000 0.251 190 I C 2.330 178.426 176.117 -0.035 0.000 1.139 190 I CA 1.391 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 1.030 121.358 120.400 -0.119 0.000 2.167 191 K HA 0.016 4.336 4.320 -0.001 0.000 0.203 191 K C 2.113 178.621 176.600 -0.153 0.000 1.052 191 K CA 1.438 57.657 56.287 -0.113 0.000 0.956 191 K CB -0.374 31.969 32.500 -0.261 0.000 0.735 191 K HN 0.396 nan 8.250 nan 0.000 0.451 192 T N 1.582 115.970 114.554 -0.277 0.000 2.732 192 T HA -0.052 4.297 4.350 -0.001 0.000 0.261 192 T C 1.378 175.971 174.700 -0.179 0.000 1.040 192 T CA 0.814 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 4.677 4.340 -0.001 0.000 0.233 193 L C 1.564 178.410 176.870 -0.040 0.000 1.144 193 L CA 0.093 54.881 54.840 -0.086 0.000 0.892 193 L CB -1.353 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 1.075 109.848 108.800 -0.044 0.000 2.369 194 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.286 194 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.286 194 G C 0.216 175.118 174.900 0.005 0.000 0.938 194 G CA 0.125 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 0.037 120.632 120.570 0.043 0.000 2.365 195 I HA 0.291 4.461 4.170 -0.001 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 1.405 39.505 38.000 0.166 0.000 1.401 195 I HN 0.103 nan 8.210 nan 0.000 0.491 196 K N 6.911 127.218 120.400 -0.154 0.000 2.368 196 K HA 0.264 4.584 4.320 -0.001 0.000 0.282 196 K C -1.147 175.281 176.600 -0.286 0.000 1.035 196 K CA 0.305 56.289 56.287 -0.505 0.000 0.973 196 K CB 0.297 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 0.982 121.053 120.300 -0.382 0.000 2.689 197 Y HA 0.616 5.166 4.550 -0.001 0.000 0.333 197 Y C -1.588 174.004 175.900 -0.513 0.000 1.208 197 Y CA -1.828 56.162 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 1.775 121.914 119.950 0.316 0.000 2.824 198 F HA 0.520 5.046 4.527 -0.001 0.000 0.375 198 F C 0.273 176.183 175.800 0.184 0.000 1.190 198 F CA -0.658 57.453 58.000 0.185 0.000 1.180 198 F CB 1.488 40.513 39.000 0.042 0.000 1.477 198 F HN 0.729 nan 8.300 nan 0.000 0.542 199 S N 2.385 118.277 115.700 0.320 0.000 2.608 199 S HA 0.178 4.647 4.470 -0.001 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 -0.028 0.000 0.935 199 S HN 0.492 nan 8.310 nan 0.000 0.564 200 M N 1.378 121.004 119.600 0.044 0.000 2.192 200 M HA -0.104 4.376 4.480 -0.001 0.000 0.259 200 M C 2.233 178.563 176.300 0.050 0.000 1.071 200 M CA 2.100 57.426 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 -0.426 114.153 114.554 0.042 0.000 2.746 201 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 201 T C 1.716 176.456 174.700 0.067 0.000 1.039 201 T CA 1.476 63.601 62.100 0.041 0.000 1.142 201 T CB -0.251 68.635 68.868 0.030 0.000 0.866 201 T HN 0.270 nan 8.240 nan 0.000 0.444 202 E N 0.998 121.264 120.200 0.109 0.000 2.031 202 E HA -0.062 4.287 4.350 -0.001 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 1.820 121.816 119.914 0.137 0.000 2.332 203 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 203 V C 1.717 177.829 176.094 0.030 0.000 1.055 203 V CA 2.113 64.452 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 -0.066 120.356 120.400 0.036 0.000 2.117 204 D HA -0.191 4.449 4.640 -0.001 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 0.578 120.997 120.400 0.031 0.000 2.057 205 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 205 K C 2.184 178.798 176.600 0.023 0.000 1.050 205 K CA 0.774 57.077 56.287 0.027 0.000 0.935 205 K CB 0.043 32.564 32.500 0.036 0.000 0.715 205 K HN 0.130 nan 8.250 nan 0.000 0.439 206 L N -0.638 120.604 121.223 0.032 0.000 2.316 206 L HA 0.241 4.581 4.340 -0.001 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 0.422 109.195 108.800 -0.046 0.000 3.225 207 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.686 207 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.686 207 G C 0.090 174.897 174.900 -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 2.759 123.213 120.570 -0.193 0.000 2.147 208 I HA -0.157 4.013 4.170 -0.001 0.000 0.245 208 I C 2.711 178.651 176.117 -0.296 0.000 1.059 208 I CA 3.658 64.817 61.300 -0.235 0.000 1.320 208 I CB -0.686 37.166 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 3.521 3.960 -0.001 0.000 0.217 209 G HA3 -0.439 3.521 3.960 -0.001 0.000 0.217 209 G C 1.714 176.559 174.900 -0.091 0.000 1.240 209 G CA 1.402 46.294 45.100 -0.347 0.000 0.792 209 G HN 0.403 nan 8.290 nan 0.000 0.593 210 K N 0.374 120.713 120.400 -0.101 0.000 2.044 210 K HA -0.084 4.236 4.320 -0.001 0.000 0.210 210 K C 2.548 179.072 176.600 -0.127 0.000 1.049 210 K CA 1.735 57.986 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 0.859 120.629 119.914 -0.240 0.000 2.282 211 V HA -0.332 3.787 4.120 -0.001 0.000 0.249 211 V C 2.460 178.145 176.094 -0.681 0.000 1.057 211 V CA 2.089 64.024 62.300 -0.608 0.000 1.032 211 V CB -0.530 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 -0.391 0.000 2.086 212 M HA -0.153 4.327 4.480 -0.001 0.000 0.261 212 M C 2.145 178.241 176.300 -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 31.174 32.600 -0.189 0.000 1.348 212 M HN 0.446 nan 8.290 nan 0.000 0.407 213 E N 0.144 120.302 120.200 -0.070 0.000 2.048 213 E HA -0.243 4.107 4.350 -0.001 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 -0.145 120.073 120.200 0.030 0.000 2.031 214 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 214 E C 2.270 178.983 176.600 0.190 0.000 0.994 214 E CA 1.496 57.989 56.400 0.155 0.000 0.800 214 E CB -0.188 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 0.867 115.398 114.554 -0.038 0.000 2.685 215 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 215 T C 1.471 176.249 174.700 0.129 0.000 1.034 215 T CA 1.338 63.427 62.100 -0.019 0.000 1.149 215 T CB -0.268 68.354 68.868 -0.411 0.000 0.860 215 T HN 0.061 nan 8.240 nan 0.000 0.449 216 F N 1.633 121.633 119.950 0.084 0.000 2.118 216 F HA -0.008 4.519 4.527 -0.000 0.000 0.293 216 F C 2.920 178.774 175.800 0.090 0.000 1.102 216 F CA 0.933 58.976 58.000 0.071 0.000 1.247 216 F CB -1.303 37.712 39.000 0.025 0.000 1.017 216 F HN 0.197 nan 8.300 nan 0.000 0.475 217 S N -0.636 115.242 115.700 0.298 0.000 2.399 217 S HA -0.287 4.183 4.470 -0.001 0.000 0.231 217 S C 2.045 176.754 174.600 0.182 0.000 1.022 217 S CA 1.122 59.436 58.200 0.190 0.000 0.983 217 S CB -1.524 61.767 63.200 0.153 0.000 0.803 217 S HN 0.489 nan 8.310 nan 0.000 0.480 218 Y N 1.935 122.309 120.300 0.124 0.000 2.163 218 Y HA 0.117 4.667 4.550 -0.000 0.000 0.288 218 Y C 1.980 177.935 175.900 0.091 0.000 1.136 218 Y CA 1.530 59.689 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 -0.263 121.099 121.223 0.232 0.000 2.446 219 L HA 0.036 4.376 4.340 -0.001 0.000 0.219 219 L C 0.952 177.853 176.870 0.053 0.000 1.116 219 L CA 0.434 55.341 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 -2.285 118.986 121.223 0.079 0.000 3.135 220 L HA 0.279 4.619 4.340 -0.001 0.000 0.279 220 L C 2.112 178.988 176.870 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 2.247 111.054 108.800 0.011 0.000 2.529 221 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.219 221 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.219 221 G C 1.613 176.504 174.900 -0.014 0.000 1.177 221 G CA 1.392 46.495 45.100 0.005 0.000 0.773 221 G HN 0.461 nan 8.290 nan 0.000 0.573 222 R N -0.339 120.141 120.500 -0.033 0.000 2.060 222 R HA 0.218 4.557 4.340 -0.001 0.000 0.218 222 R C 0.447 176.732 176.300 -0.025 0.000 1.200 222 R CA 0.376 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 4.489 4.320 -0.001 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 1.530 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 4.397 4.320 -0.001 0.000 0.240 224 K C 0.198 176.785 176.600 -0.022 0.000 1.169 224 K CA -0.310 55.960 56.287 -0.028 0.000 1.131 224 K CB 0.122 32.599 32.500 -0.039 0.000 1.771 224 K HN 0.413 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 4.753 4.340 -0.001 0.000 0.270 225 R C -2.326 173.959 176.300 -0.025 0.000 1.105 225 R CA -1.739 54.354 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 0.008 0.000 1.244 226 P CA -0.054 63.001 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 0.716 121.329 120.570 0.072 0.000 2.465 227 I HA 0.278 4.448 4.170 -0.001 0.000 0.291 227 I C -0.162 176.097 176.117 0.237 0.000 1.014 227 I CA -0.662 60.718 61.300 0.133 0.000 1.093 227 I CB 1.490 39.559 38.000 0.115 0.000 1.267 227 I HN 0.372 nan 8.210 nan 0.000 0.431 228 H N 6.570 125.740 119.070 0.166 0.000 2.581 228 H HA 0.451 5.007 4.556 -0.000 0.000 0.308 228 H C -1.341 174.074 175.328 0.146 0.000 1.040 228 H CA -0.624 55.560 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 0.355 4.695 4.340 -0.001 0.000 0.289 229 L C -0.396 176.210 176.870 -0.439 0.000 1.046 229 L CA 0.094 54.764 54.840 -0.284 0.000 0.816 229 L CB 0.981 42.949 42.059 -0.152 0.000 1.197 229 L HN 0.594 nan 8.230 nan 0.000 0.427 230 S N 5.692 121.175 115.700 -0.361 0.000 2.488 230 S HA 0.409 4.878 4.470 -0.001 0.000 0.310 230 S C -0.842 173.530 174.600 -0.380 0.000 1.093 230 S CA -0.463 57.513 58.200 -0.373 0.000 1.129 230 S CB -0.273 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 4.569 124.296 119.950 -0.372 0.000 2.371 231 F HA 0.375 4.901 4.527 -0.001 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 0.838 39.706 39.000 -0.220 0.000 1.173 231 F HN 0.449 nan 8.300 nan 0.000 0.489 232 D N 5.047 125.513 120.400 0.110 0.000 2.313 232 D HA 0.037 4.677 4.640 -0.001 0.000 0.239 232 D C 1.149 177.557 176.300 0.180 0.000 1.142 232 D CA 0.090 54.065 54.000 -0.043 0.000 0.847 232 D CB 1.762 42.628 40.800 0.110 0.000 1.082 232 D HN 0.476 nan 8.370 nan 0.000 0.480 233 V N 4.231 124.152 119.914 0.012 0.000 2.380 233 V HA -0.314 3.806 4.120 -0.001 0.000 0.251 233 V C 1.519 177.680 176.094 0.110 0.000 1.063 233 V CA 2.732 65.027 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 0.713 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 4.649 4.640 -0.001 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 -0.671 40.292 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 -0.006 3.954 3.960 -0.001 0.000 0.219 235 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.219 235 G C 0.441 175.471 174.900 0.217 0.000 1.125 235 G CA 0.151 45.381 45.100 0.218 0.000 0.775 235 G HN 0.190 nan 8.290 nan 0.000 0.548 236 L N 0.664 122.040 121.223 0.256 0.000 2.379 236 L HA 0.332 4.672 4.340 -0.001 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 0.302 0.000 0.802 236 L CB 1.318 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 2.622 123.249 120.400 0.379 0.000 2.478 237 D HA -0.039 4.601 4.640 -0.001 0.000 0.234 237 D C -1.755 174.546 176.300 0.002 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 1.139 178.326 177.300 -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 -2.484 117.170 119.914 -0.433 0.000 3.305 239 V HA -0.106 4.014 4.120 -0.001 0.000 0.269 239 V C 1.172 176.781 176.094 -0.808 0.000 1.157 239 V CA 1.582 63.486 62.300 -0.659 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 -0.765 119.211 119.950 0.044 0.000 2.658 240 F HA 0.161 4.688 4.527 -0.001 0.000 0.293 240 F C 1.599 177.432 175.800 0.055 0.000 0.986 240 F CA 0.542 58.579 58.000 0.063 0.000 1.182 240 F CB -0.255 38.838 39.000 0.154 0.000 0.965 240 F HN 0.065 nan 8.300 nan 0.000 0.659 241 T N -0.569 114.098 114.554 0.188 0.000 3.350 241 T HA 0.276 4.625 4.350 -0.001 0.000 0.246 241 T C -1.803 172.931 174.700 0.057 0.000 1.284 241 T CA -1.665 60.504 62.100 0.115 0.000 1.329 241 T CB 0.180 69.122 68.868 0.123 0.000 1.033 241 T HN -0.079 nan 8.240 nan 0.000 0.632 242 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 0.656 63.758 63.100 0.003 0.000 0.817 242 P CB -0.095 31.593 31.700 -0.020 0.000 0.785 243 A N 0.379 123.211 122.820 0.021 0.000 3.037 243 A HA 0.388 4.708 4.320 -0.001 0.000 0.272 243 A C 0.093 177.695 177.584 0.030 0.000 1.723 243 A CA 0.353 52.403 52.037 0.021 0.000 1.413 243 A CB -1.065 17.944 19.000 0.015 0.000 1.112 243 A HN 0.124 nan 8.150 nan 0.000 0.606 244 T N -0.810 113.769 114.554 0.041 0.000 2.864 244 T HA 0.507 4.857 4.350 -0.001 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 0.249 109.097 108.800 0.080 0.000 2.623 245 G HA2 0.092 4.052 3.960 -0.001 0.000 0.214 245 G HA3 0.092 4.052 3.960 -0.001 0.000 0.214 245 G C 0.783 175.744 174.900 0.101 0.000 1.138 245 G CA 0.591 45.739 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 0.374 4.724 4.350 -0.001 0.000 0.276 246 T C -2.630 172.203 174.700 0.222 0.000 1.003 246 T CA -1.397 60.797 62.100 0.157 0.000 0.943 246 T CB 1.152 70.036 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 0.065 63.228 63.100 0.106 0.000 0.761 247 P CB 1.042 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 4.303 4.120 -0.001 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 4.873 4.120 -0.001 0.000 0.306 249 V C 1.100 177.193 176.094 -0.000 0.000 1.083 249 V CA 0.276 62.573 62.300 -0.006 0.000 1.104 249 V CB 0.412 32.228 31.823 -0.010 0.000 1.027 249 V HN 1.797 nan 8.190 nan 0.000 0.483 250 G N 1.652 110.458 108.800 0.010 0.000 2.385 250 G HA2 0.165 4.125 3.960 -0.001 0.000 0.294 250 G HA3 0.165 4.125 3.960 -0.001 0.000 0.294 250 G C 0.201 175.125 174.900 0.040 0.000 1.070 250 G CA 0.094 45.209 45.100 0.025 0.000 1.172 250 G HN 1.757 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 0.772 4.731 3.960 -0.001 0.000 0.278 251 G HA3 0.772 4.731 3.960 -0.001 0.000 0.278 251 G C 0.348 175.340 174.900 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 1.337 122.647 121.223 0.145 0.000 2.559 252 L HA 0.144 4.484 4.340 -0.001 0.000 0.282 252 L C 1.484 178.465 176.870 0.185 0.000 1.232 252 L CA -0.256 54.661 54.840 0.130 0.000 0.885 252 L CB 0.333 42.457 42.059 0.109 0.000 1.131 252 L HN 0.646 nan 8.230 nan 0.000 0.498 253 S N 2.123 117.872 115.700 0.081 0.000 2.634 253 S HA 0.056 4.525 4.470 -0.001 0.000 0.261 253 S C 0.859 175.171 174.600 -0.481 0.000 1.271 253 S CA -0.372 57.767 58.200 -0.102 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 -1.302 0.000 2.089 254 Y HA -0.093 4.457 4.550 -0.001 0.000 0.282 254 Y C 2.713 178.410 175.900 -0.339 0.000 1.139 254 Y CA 1.999 59.602 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 4.119 4.340 -0.001 0.000 0.246 255 R C 2.174 178.449 176.300 -0.041 0.000 1.146 255 R CA 2.098 58.177 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 -0.677 119.487 120.200 -0.060 0.000 2.015 256 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 256 E C 2.207 178.818 176.600 0.019 0.000 0.991 256 E CA 1.059 57.450 56.400 -0.016 0.000 0.802 256 E CB -0.318 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 3.675 3.960 -0.001 0.000 0.220 257 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.220 257 G C 1.607 176.509 174.900 0.003 0.000 1.145 257 G CA 0.808 45.941 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 -0.044 4.295 4.340 -0.001 0.000 0.207 258 L C 2.561 179.405 176.870 -0.043 0.000 1.078 258 L CA 1.238 55.980 54.840 -0.163 0.000 0.749 258 L CB -0.506 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 1.014 121.260 120.300 -0.089 0.000 2.114 259 Y HA -0.330 4.220 4.550 0.000 0.000 0.282 259 Y C 2.354 178.231 175.900 -0.039 0.000 1.165 259 Y CA 1.714 59.783 58.100 -0.051 0.000 1.148 259 Y CB -0.183 38.243 38.460 -0.057 0.000 0.972 259 Y HN 0.030 nan 8.280 nan 0.000 0.504 260 I N -0.400 120.195 120.570 0.042 0.000 2.045 260 I HA -0.418 3.752 4.170 -0.001 0.000 0.233 260 I C 2.649 178.722 176.117 -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 0.364 nan 8.210 nan 0.000 0.393 261 T N -1.345 113.200 114.554 -0.016 0.000 2.721 261 T HA -0.309 4.040 4.350 -0.001 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 0.443 120.594 120.200 -0.082 0.000 2.051 262 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 262 E C 2.586 179.155 176.600 -0.052 0.000 0.991 262 E CA 1.123 57.473 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 4.210 4.350 -0.001 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 29.514 29.700 -0.049 0.000 0.750 263 E HN 0.398 nan 8.360 nan 0.000 0.452 264 I N 0.556 121.267 120.570 0.235 0.000 2.454 264 I HA -0.287 3.883 4.170 -0.001 0.000 0.254 264 I C 2.381 178.523 176.117 0.042 0.000 1.156 264 I CA 0.948 62.390 61.300 0.236 0.000 1.433 264 I CB -0.332 37.776 38.000 0.180 0.000 1.082 264 I HN 0.109 nan 8.210 nan 0.000 0.432 265 Y N 2.296 122.572 120.300 -0.041 0.000 2.163 265 Y HA -0.220 4.330 4.550 -0.001 0.000 0.288 265 Y C 2.334 178.226 175.900 -0.013 0.000 1.136 265 Y CA 1.541 59.624 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 -0.356 119.908 120.400 -0.227 0.000 2.280 266 K HA -0.136 4.184 4.320 -0.001 0.000 0.202 266 K C 2.051 178.455 176.600 -0.326 0.000 1.047 266 K CA 1.621 57.737 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 0.577 nan 8.250 nan 0.000 0.457 267 T N -2.367 111.978 114.554 -0.348 0.000 2.995 267 T HA -0.010 4.340 4.350 -0.001 0.000 0.269 267 T C 1.637 176.165 174.700 -0.287 0.000 1.091 267 T CA 0.918 62.781 62.100 -0.396 0.000 1.128 267 T CB -0.294 68.246 68.868 -0.547 0.000 0.891 267 T HN 0.356 nan 8.240 nan 0.000 0.492 268 G N 1.224 109.847 108.800 -0.294 0.000 2.166 268 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.260 268 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.260 268 G C 0.556 175.394 174.900 -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 4.730 4.340 -0.001 0.000 0.240 269 L C 1.033 177.911 176.870 0.013 0.000 1.163 269 L CA -0.660 54.151 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 0.091 121.340 121.223 0.043 0.000 2.597 270 L HA -0.005 4.335 4.340 -0.001 0.000 0.271 270 L C 1.145 178.102 176.870 0.144 0.000 1.157 270 L CA 0.830 55.722 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 4.924 4.470 -0.001 0.000 0.234 271 S C 0.552 175.213 174.600 0.102 0.000 1.075 271 S CA 0.364 58.677 58.200 0.188 0.000 0.926 271 S CB 0.089 63.447 63.200 0.265 0.000 0.811 271 S HN 0.806 nan 8.310 nan 0.000 0.518 272 G N 0.908 109.818 108.800 0.183 0.000 2.638 272 G HA2 0.655 4.615 3.960 -0.001 0.000 0.302 272 G HA3 0.655 4.615 3.960 -0.001 0.000 0.302 272 G C -1.983 172.950 174.900 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 1.111 122.343 121.223 0.015 0.000 2.409 273 L HA 0.589 4.929 4.340 -0.001 0.000 0.262 273 L C -1.484 175.365 176.870 -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 5.117 125.463 120.400 -0.091 0.000 2.696 274 D HA 0.388 5.028 4.640 -0.001 0.000 0.251 274 D C -0.627 175.621 176.300 -0.087 0.000 1.188 274 D CA -0.242 53.731 54.000 -0.045 0.000 0.876 274 D CB 2.818 43.603 40.800 -0.024 0.000 1.334 274 D HN 0.170 nan 8.370 nan 0.000 0.540 275 I N 3.187 123.712 120.570 -0.076 0.000 2.412 275 I HA 0.232 4.402 4.170 -0.001 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 0.143 38.084 38.000 -0.098 0.000 1.370 275 I HN 0.185 nan 8.210 nan 0.000 0.479 276 M N 3.650 123.130 119.600 -0.200 0.000 2.823 276 M HA 0.438 4.918 4.480 -0.001 0.000 0.282 276 M C 1.076 177.305 176.300 -0.119 0.000 1.177 276 M CA -0.462 54.728 55.300 -0.185 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 -1.121 119.052 120.200 -0.045 0.000 3.049 277 E HA -0.143 4.206 4.350 -0.001 0.000 0.272 277 E C -0.491 176.120 176.600 0.018 0.000 1.051 277 E CA 0.501 56.914 56.400 0.021 0.000 0.813 277 E CB -2.418 27.307 29.700 0.041 0.000 1.409 277 E HN 0.542 nan 8.360 nan 0.000 0.454 278 V N 1.972 121.883 119.914 -0.004 0.000 2.390 278 V HA 0.101 4.220 4.120 -0.001 0.000 0.260 278 V C 0.843 176.945 176.094 0.014 0.000 1.043 278 V CA -0.038 62.261 62.300 -0.002 0.000 1.047 278 V CB 0.435 32.248 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 5.074 4.740 -0.001 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 2.102 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 1.314 178.617 177.300 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 31.778 31.700 0.010 0.000 0.790 281 T N -3.056 111.501 114.554 0.005 0.000 2.929 281 T HA -0.114 4.235 4.350 -0.001 0.000 0.271 281 T C 1.003 175.705 174.700 0.002 0.000 1.085 281 T CA 0.778 62.879 62.100 0.002 0.000 1.125 281 T CB -1.236 67.632 68.868 -0.001 0.000 0.874 281 T HN 0.032 nan 8.240 nan 0.000 0.494 282 L N 2.049 123.275 121.223 0.005 0.000 2.583 282 L HA 0.513 4.853 4.340 -0.001 0.000 0.239 282 L C 0.715 177.589 176.870 0.006 0.000 1.347 282 L CA -0.597 54.247 54.840 0.006 0.000 1.246 282 L CB -0.176 41.890 42.059 0.012 0.000 1.496 282 L HN 0.348 nan 8.230 nan 0.000 0.413 283 G N -0.087 108.715 108.800 0.003 0.000 2.702 283 G HA2 0.274 4.233 3.960 -0.001 0.000 0.295 283 G HA3 0.274 4.233 3.960 -0.001 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 0.278 120.675 120.400 -0.005 0.000 2.211 284 K HA -0.059 4.260 4.320 -0.001 0.000 0.204 284 K C 1.325 177.920 176.600 -0.007 0.000 1.047 284 K CA 1.622 57.905 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 -4.303 110.247 114.554 -0.007 0.000 2.868 285 T HA 0.243 4.592 4.350 -0.001 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 -0.146 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 1.718 64.817 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 1.089 121.286 120.200 -0.005 0.000 2.045 287 E HA -0.296 4.054 4.350 -0.001 0.000 0.212 287 E C 1.780 178.377 176.600 -0.004 0.000 1.039 287 E CA 2.180 58.577 56.400 -0.006 0.000 0.860 287 E CB -1.276 28.418 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 4.086 4.350 -0.001 0.000 0.209 288 E C 2.335 178.937 176.600 0.004 0.000 1.036 288 E CA 2.121 58.518 56.400 -0.006 0.000 0.849 288 E CB -0.633 29.061 29.700 -0.009 0.000 0.767 288 E HN 0.281 nan 8.360 nan 0.000 0.461 289 V N 1.689 121.605 119.914 0.004 0.000 2.380 289 V HA -0.288 3.832 4.120 -0.001 0.000 0.251 289 V C 2.429 178.528 176.094 0.009 0.000 1.063 289 V CA 2.354 64.658 62.300 0.007 0.000 1.055 289 V CB -1.051 30.775 31.823 0.005 0.000 0.657 289 V HN 0.359 nan 8.190 nan 0.000 0.455 290 T N -0.333 114.225 114.554 0.007 0.000 2.639 290 T HA -0.209 4.141 4.350 -0.001 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 4.121 4.340 -0.001 0.000 0.242 291 R C 2.322 178.656 176.300 0.056 0.000 1.131 291 R CA 2.365 58.483 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 0.816 115.399 114.554 0.048 0.000 2.452 292 T HA -0.199 4.150 4.350 -0.001 0.000 0.251 292 T C 1.950 176.670 174.700 0.033 0.000 1.232 292 T CA 2.131 64.261 62.100 0.051 0.000 1.226 292 T CB -0.704 68.182 68.868 0.030 0.000 0.864 292 T HN 0.153 nan 8.240 nan 0.000 0.399 293 V N 3.069 122.991 119.914 0.015 0.000 2.285 293 V HA -0.350 3.770 4.120 -0.001 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 30.900 31.823 0.006 0.000 0.681 293 V HN 0.485 nan 8.190 nan 0.000 0.452 294 N N 0.271 118.988 118.700 0.028 0.000 2.120 294 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 294 N C 2.090 177.645 175.510 0.075 0.000 1.024 294 N CA 2.305 55.380 53.050 0.042 0.000 0.852 294 N CB -0.691 37.822 38.487 0.044 0.000 1.003 294 N HN 0.804 nan 8.380 nan 0.000 0.424 295 T N -0.884 113.745 114.554 0.126 0.000 2.821 295 T HA 0.063 4.413 4.350 -0.001 0.000 0.267 295 T C 2.082 176.761 174.700 -0.036 0.000 1.046 295 T CA 1.273 63.487 62.100 0.191 0.000 1.139 295 T CB -0.365 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 1.476 124.259 122.820 -0.063 0.000 1.884 296 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 296 A C 2.692 180.198 177.584 -0.130 0.000 1.197 296 A CA 2.261 54.209 52.037 -0.148 0.000 0.637 296 A CB -1.397 17.542 19.000 -0.103 0.000 0.827 296 A HN 0.456 nan 8.150 nan 0.000 0.450 297 V N -0.168 119.709 119.914 -0.062 0.000 2.332 297 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 297 V C 3.046 179.107 176.094 -0.055 0.000 1.055 297 V CA 2.071 64.346 62.300 -0.042 0.000 1.038 297 V CB -1.446 30.371 31.823 -0.010 0.000 0.651 297 V HN 0.684 nan 8.190 nan 0.000 0.450 298 A N 0.138 122.928 122.820 -0.050 0.000 1.859 298 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 298 A C 2.211 179.705 177.584 -0.151 0.000 1.198 298 A CA 2.324 54.320 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 -0.834 120.253 121.223 -0.228 0.000 1.978 299 L HA -0.271 4.069 4.340 -0.001 0.000 0.218 299 L C 2.845 179.592 176.870 -0.206 0.000 1.075 299 L CA 2.142 56.827 54.840 -0.258 0.000 0.767 299 L CB -1.381 40.430 42.059 -0.414 0.000 0.890 299 L HN 0.408 nan 8.230 nan 0.000 0.434 300 T N 0.518 114.961 114.554 -0.186 0.000 2.624 300 T HA -0.231 4.119 4.350 -0.001 0.000 0.268 300 T C 1.892 176.519 174.700 -0.122 0.000 1.041 300 T CA 1.786 63.796 62.100 -0.149 0.000 1.159 300 T CB -0.422 68.413 68.868 -0.053 0.000 0.863 300 T HN 0.232 nan 8.240 nan 0.000 0.434 301 L N 0.713 121.904 121.223 -0.054 0.000 2.141 301 L HA -0.068 4.271 4.340 -0.001 0.000 0.209 301 L C 2.872 179.678 176.870 -0.107 0.000 1.094 301 L CA 1.001 55.833 54.840 -0.013 0.000 0.763 301 L CB -0.831 41.218 42.059 -0.016 0.000 0.908 301 L HN 0.281 nan 8.230 nan 0.000 0.437 302 S N 0.008 115.616 115.700 -0.153 0.000 2.353 302 S HA -0.223 4.247 4.470 -0.001 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 0.553 nan 8.310 nan 0.000 0.440 303 C N 0.717 119.846 119.300 -0.284 0.000 2.403 303 C HA -0.054 4.406 4.460 -0.001 0.000 0.282 303 C C 1.615 176.354 174.990 -0.418 0.000 1.297 303 C CA 0.351 59.132 59.018 -0.395 0.000 1.785 303 C CB -1.894 25.412 27.740 -0.724 0.000 1.963 303 C HN 0.597 nan 8.230 nan 0.000 0.507 304 F N 0.529 120.392 119.950 -0.146 0.000 2.730 304 F HA 0.429 4.956 4.527 -0.000 0.000 0.295 304 F C 1.626 177.183 175.800 -0.405 0.000 1.143 304 F CA 0.216 58.066 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 0.321 nan 8.300 nan 0.000 0.514 305 G N -0.461 107.711 108.800 -1.046 0.000 2.238 305 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 305 G HA3 -0.247 3.712 3.960 -0.001 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 4.827 4.350 -0.001 0.000 0.301 306 T C 0.177 174.791 174.700 -0.143 0.000 1.001 306 T CA 0.478 62.492 62.100 -0.144 0.000 1.147 306 T CB 1.095 69.913 68.868 -0.083 0.000 0.931 306 T HN 0.389 nan 8.240 nan 0.000 0.541 307 K N 2.551 122.902 120.400 -0.081 0.000 2.324 307 K HA 0.313 4.632 4.320 -0.001 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 1.366 121.763 120.400 -0.005 0.000 2.218 308 K HA -0.229 4.091 4.320 -0.001 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 0.240 120.448 120.200 0.013 0.000 2.494 309 E HA 0.105 4.455 4.350 -0.001 0.000 0.193 309 E C 0.452 177.048 176.600 -0.006 0.000 1.074 309 E CA 0.220 56.625 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 0.123 108.919 108.800 -0.006 0.000 2.662 310 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.686 310 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.686 310 G C -1.373 173.531 174.900 0.006 0.000 1.271 310 G CA -0.508 44.583 45.100 -0.015 0.000 0.816 310 G HN 0.181 nan 8.290 nan 0.000 0.608 311 N N 0.088 118.797 118.700 0.015 0.000 2.369 311 N HA 0.586 5.326 4.740 -0.001 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 5.088 4.556 -0.001 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 4.548 4.320 -0.001 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 0.902 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 -0.902 176.340 177.300 -0.097 0.000 1.208 314 P CA 0.216 63.206 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 -1.419 118.749 120.200 -0.054 0.000 2.389 315 E HA -0.165 4.184 4.350 -0.001 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 0.410 nan 8.360 nan 0.000 0.390 316 T N 0.545 115.052 114.554 -0.077 0.000 3.050 316 T HA 0.154 4.504 4.350 -0.001 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 1.377 70.021 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 4.789 4.640 -0.001 0.000 0.245 317 D C 0.265 176.527 176.300 -0.062 0.000 1.224 317 D CA -0.421 53.569 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 4.613 4.550 -0.000 0.000 0.301 318 Y C 0.919 176.835 175.900 0.026 0.000 1.172 318 Y CA 0.130 58.253 58.100 0.037 0.000 1.328 318 Y CB 0.064 38.553 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 4.340 4.340 -0.001 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