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_B 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 0.000 176.624 176.600 0.039 0.000 0.988 6 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 6 K CB 0.000 32.528 32.500 0.046 0.000 1.064 7 P HA 0.529 nan 4.420 nan 0.000 0.287 7 P C -0.997 176.339 177.300 0.061 0.000 1.290 7 P CA -0.703 62.441 63.100 0.072 0.000 0.889 7 P CB 1.196 32.918 31.700 0.037 0.000 1.190 8 I N 0.876 121.434 120.570 -0.019 0.000 2.562 8 I HA 0.411 4.580 4.170 -0.003 0.000 0.301 8 I C 0.161 176.241 176.117 -0.061 0.000 1.003 8 I CA -0.740 60.486 61.300 -0.124 0.000 1.127 8 I CB 1.434 39.207 38.000 -0.378 0.000 1.304 8 I HN 0.480 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 0.490 4.838 4.350 -0.003 0.000 0.256 9 E C -1.540 175.059 176.600 -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 0.314 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 0.317 4.485 4.170 -0.003 0.000 0.291 10 I C -0.306 175.835 176.117 0.040 0.000 1.019 10 I CA -0.115 61.199 61.300 0.023 0.000 1.302 10 I CB 0.850 38.864 38.000 0.022 0.000 1.401 10 I HN 0.566 nan 8.210 nan 0.000 0.485 11 I N 5.878 126.455 120.570 0.012 0.000 2.410 11 I HA 0.439 4.607 4.170 -0.003 0.000 0.286 11 I C 0.772 176.913 176.117 0.040 0.000 1.009 11 I CA -0.619 60.676 61.300 -0.009 0.000 1.111 11 I CB 1.516 39.432 38.000 -0.140 0.000 1.262 11 I HN 0.657 nan 8.210 nan 0.000 0.443 12 G N 4.062 112.903 108.800 0.069 0.000 2.491 12 G HA2 0.474 4.432 3.960 -0.003 0.000 0.242 12 G HA3 0.474 4.432 3.960 -0.003 0.000 0.242 12 G C 0.128 175.099 174.900 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 2.815 125.751 122.820 0.194 0.000 3.045 13 A HA 0.530 4.848 4.320 -0.003 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 20.049 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 -0.780 176.804 177.300 0.474 0.000 1.485 14 P CA 0.883 64.188 63.100 0.342 0.000 1.217 14 P CB -0.718 31.124 31.700 0.237 0.000 1.852 15 F N 2.160 122.203 119.950 0.154 0.000 2.561 15 F HA 0.456 4.981 4.527 -0.003 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 0.082 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 4.659 4.470 -0.003 0.000 0.256 16 S C 0.449 174.665 174.600 -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 1.669 121.329 120.400 -1.233 0.000 2.487 17 K HA 0.341 4.660 4.320 -0.003 0.000 0.192 17 K C 1.792 178.289 176.600 -0.172 0.000 1.027 17 K CA 0.697 56.626 56.287 -0.596 0.000 1.054 17 K CB -0.277 31.947 32.500 -0.459 0.000 0.824 17 K HN 0.528 nan 8.250 nan 0.000 0.510 18 G N 0.691 109.444 108.800 -0.078 0.000 2.426 18 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.214 18 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.214 18 G C 0.286 175.107 174.900 -0.132 0.000 1.156 18 G CA 0.077 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 0.503 120.113 119.800 -0.316 0.000 2.222 19 Q HA 0.481 4.819 4.340 -0.003 0.000 0.252 19 Q C -2.091 173.720 176.000 -0.316 0.000 0.926 19 Q CA -2.066 53.371 55.803 -0.610 0.000 0.899 19 Q CB 2.623 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 -0.132 177.098 177.300 -0.118 0.000 1.161 20 P CA 0.668 63.680 63.100 -0.145 0.000 0.788 20 P CB 0.476 32.115 31.700 -0.103 0.000 0.822 21 R N 0.251 120.676 120.500 -0.125 0.000 2.915 21 R HA 0.450 4.789 4.340 -0.003 0.000 0.148 21 R C 0.828 177.078 176.300 -0.082 0.000 0.743 21 R CA 0.644 56.696 56.100 -0.081 0.000 1.502 21 R CB -0.795 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 4.394 3.960 -0.003 0.000 0.298 22 G HA3 0.436 4.394 3.960 -0.003 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 3.885 3.960 -0.003 0.000 0.193 23 G HA3 -0.073 3.885 3.960 -0.003 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 4.066 4.120 -0.003 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 -0.459 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 2.110 122.328 120.200 0.030 0.000 2.268 25 E HA -0.249 4.099 4.350 -0.003 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 0.796 121.221 120.400 0.042 0.000 2.525 26 K HA 0.100 4.418 4.320 -0.003 0.000 0.192 26 K C 1.832 178.453 176.600 0.034 0.000 1.029 26 K CA 0.405 56.713 56.287 0.035 0.000 1.029 26 K CB 0.062 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 2.940 111.765 108.800 0.041 0.000 2.575 27 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.215 27 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.215 27 G C -1.060 173.860 174.900 0.034 0.000 1.262 27 G CA 0.486 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 2.167 179.487 177.300 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 -0.333 122.508 122.820 0.035 0.000 1.877 29 A HA -0.136 4.183 4.320 -0.003 0.000 0.216 29 A C 2.344 179.939 177.584 0.018 0.000 1.186 29 A CA 2.253 54.306 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 -0.464 122.366 122.820 0.017 0.000 1.933 30 A HA 0.009 4.327 4.320 -0.003 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 -0.168 4.170 4.340 -0.003 0.000 0.207 31 L C 2.881 179.755 176.870 0.007 0.000 1.072 31 L CA 1.439 56.281 54.840 0.004 0.000 0.744 31 L CB -0.571 41.490 42.059 0.002 0.000 0.895 31 L HN 0.336 nan 8.230 nan 0.000 0.433 32 R N 0.413 120.920 120.500 0.011 0.000 2.097 32 R HA -0.269 4.069 4.340 -0.003 0.000 0.236 32 R C 2.318 178.624 176.300 0.009 0.000 1.135 32 R CA 2.088 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 4.114 4.320 -0.003 0.000 0.213 33 K C 1.662 178.266 176.600 0.007 0.000 1.051 33 K CA 2.096 58.388 56.287 0.007 0.000 0.929 33 K CB -0.456 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 -0.640 122.184 122.820 0.007 0.000 2.264 34 A HA 0.183 4.501 4.320 -0.003 0.000 0.207 34 A C 1.442 179.030 177.584 0.007 0.000 1.196 34 A CA 1.101 53.142 52.037 0.007 0.000 0.778 34 A CB -1.021 17.983 19.000 0.006 0.000 0.779 34 A HN 0.785 nan 8.150 nan 0.000 0.483 35 G N -1.703 107.101 108.800 0.006 0.000 2.157 35 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.248 35 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.248 35 G C 0.780 175.684 174.900 0.006 0.000 0.979 35 G CA 0.603 45.707 45.100 0.006 0.000 0.650 35 G HN 1.005 nan 8.290 nan 0.000 0.529 36 L N 0.713 121.940 121.223 0.006 0.000 2.034 36 L HA -0.114 4.224 4.340 -0.003 0.000 0.217 36 L C 2.686 179.559 176.870 0.006 0.000 1.077 36 L CA 3.143 57.988 54.840 0.007 0.000 0.769 36 L CB -1.019 41.044 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 3.879 4.120 -0.003 0.000 0.240 37 V C 2.465 178.556 176.094 -0.004 0.000 1.039 37 V CA 1.750 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 4.069 4.350 -0.003 0.000 0.202 38 E C 2.083 178.685 176.600 0.004 0.000 1.016 38 E CA 1.668 58.069 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 4.275 4.320 -0.003 0.000 0.209 39 K C 2.237 178.841 176.600 0.008 0.000 1.046 39 K CA 0.993 57.285 56.287 0.009 0.000 0.934 39 K CB -0.329 32.178 32.500 0.010 0.000 0.717 39 K HN 0.083 nan 8.250 nan 0.000 0.438 40 L N 1.524 122.747 121.223 0.000 0.000 2.051 40 L HA -0.288 4.050 4.340 -0.003 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 0.313 120.704 120.400 -0.014 0.000 2.077 41 K HA -0.259 4.060 4.320 -0.003 0.000 0.213 41 K C 1.740 178.349 176.600 0.015 0.000 1.051 41 K CA 1.775 58.060 56.287 -0.003 0.000 0.929 41 K CB -0.499 32.001 32.500 -0.001 0.000 0.715 41 K HN 0.483 nan 8.250 nan 0.000 0.451 42 E N 0.821 121.032 120.200 0.018 0.000 2.510 42 E HA -0.082 4.267 4.350 -0.003 0.000 0.202 42 E C 0.803 177.429 176.600 0.044 0.000 1.072 42 E CA 0.463 56.880 56.400 0.028 0.000 0.883 42 E CB -0.108 29.607 29.700 0.026 0.000 0.818 42 E HN 0.427 nan 8.360 nan 0.000 0.548 43 T N -1.295 113.296 114.554 0.061 0.000 2.862 43 T HA 0.077 4.426 4.350 -0.003 0.000 0.276 43 T C 0.756 175.537 174.700 0.136 0.000 0.974 43 T CA -0.845 61.323 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 0.200 120.494 120.200 0.157 0.000 2.330 44 E HA 0.126 4.475 4.350 -0.003 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 0.614 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 4.902 4.550 -0.004 0.000 0.343 45 Y C 0.415 176.264 175.900 -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 5.299 4.740 -0.003 0.000 0.291 46 N C -1.458 174.052 175.510 -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 1.244 121.149 119.914 -0.015 0.000 2.680 47 V HA 0.597 4.716 4.120 -0.003 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 0.438 4.777 4.340 -0.003 0.000 0.288 48 R C -1.762 174.550 176.300 0.021 0.000 1.039 48 R CA -0.502 55.602 56.100 0.006 0.000 0.909 48 R CB 1.867 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 2.033 122.446 120.400 0.021 0.000 2.411 49 D HA 0.038 4.676 4.640 -0.003 0.000 0.225 49 D C 0.726 177.063 176.300 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 4.191 123.252 119.070 -0.015 0.000 2.561 50 H HA 0.114 4.668 4.556 -0.003 0.000 0.278 50 H C 0.835 176.147 175.328 -0.026 0.000 1.014 50 H CA 1.278 57.315 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 0.739 109.603 108.800 0.105 0.000 2.698 51 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.225 51 G HA3 -0.208 3.750 3.960 -0.003 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 5.096 4.640 -0.003 0.000 0.227 52 D C 1.287 177.533 176.300 -0.091 0.000 1.091 52 D CA -0.353 53.652 54.000 0.008 0.000 0.840 52 D CB 1.092 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 0.022 4.360 4.340 -0.003 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 0.672 4.991 4.320 -0.003 0.000 0.316 54 A C -0.846 176.489 177.584 -0.416 0.000 1.229 54 A CA -0.401 51.421 52.037 -0.358 0.000 0.851 54 A CB 0.230 19.134 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 0.445 4.970 4.527 -0.003 0.000 0.342 55 F C 0.525 176.360 175.800 0.059 0.000 1.113 55 F CA -0.928 57.107 58.000 0.059 0.000 1.059 55 F CB 2.014 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 4.486 4.120 -0.003 0.000 0.269 56 V C -0.132 176.048 176.094 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 4.794 4.640 -0.003 0.000 0.250 57 D C 0.298 176.647 176.300 0.081 0.000 1.264 57 D CA 0.165 54.236 54.000 0.119 0.000 0.911 57 D CB 1.615 42.475 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 4.070 4.120 -0.003 0.000 0.279 58 V C -1.525 174.601 176.094 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 0.201 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 1.521 120.248 118.700 0.044 0.000 2.765 60 N HA -0.168 4.570 4.740 -0.003 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 1.228 121.668 120.400 0.066 0.000 2.522 61 D HA 0.139 4.777 4.640 -0.003 0.000 0.218 61 D C 0.083 176.441 176.300 0.095 0.000 1.149 61 D CA -0.048 54.003 54.000 0.085 0.000 0.981 61 D CB 0.432 41.287 40.800 0.092 0.000 1.041 61 D HN 0.434 nan 8.370 nan 0.000 0.518 62 S N 2.064 117.823 115.700 0.098 0.000 2.560 62 S HA 0.255 4.723 4.470 -0.003 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 64.165 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 -0.664 176.747 177.300 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 4.593 4.527 -0.003 0.000 0.347 64 F C 1.136 176.991 175.800 0.091 0.000 1.284 64 F CA 0.544 58.608 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 1.775 121.446 119.800 -0.215 0.000 1.509 65 Q HA -0.356 3.982 4.340 -0.003 0.000 0.310 65 Q C 1.328 177.290 176.000 -0.063 0.000 0.846 65 Q CA 1.869 57.537 55.803 -0.226 0.000 0.908 65 Q CB -1.417 27.077 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 4.157 4.170 -0.003 0.000 0.242 66 I C 1.111 177.271 176.117 0.073 0.000 1.087 66 I CA 0.400 61.711 61.300 0.018 0.000 1.393 66 I CB -0.086 37.924 38.000 0.016 0.000 1.093 66 I HN 0.192 nan 8.210 nan 0.000 0.421 67 V N 3.718 123.709 119.914 0.130 0.000 2.703 67 V HA -0.171 3.948 4.120 -0.003 0.000 0.300 67 V C 0.161 176.371 176.094 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 0.316 nan 8.190 nan 0.000 0.476 68 K N 3.808 124.295 120.400 0.145 0.000 2.123 68 K HA 0.434 4.752 4.320 -0.003 0.000 0.248 68 K C 0.607 177.300 176.600 0.155 0.000 0.969 68 K CA -0.742 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 1.046 119.832 118.700 0.143 0.000 2.699 69 N HA -0.176 4.562 4.740 -0.003 0.000 0.256 69 N C -2.021 173.632 175.510 0.238 0.000 0.993 69 N CA -0.231 52.914 53.050 0.158 0.000 0.759 69 N CB -0.599 37.959 38.487 0.119 0.000 0.906 69 N HN 0.512 nan 8.380 nan 0.000 0.541 70 P HA -0.214 nan 4.420 nan 0.000 0.212 70 P C 0.987 178.442 177.300 0.258 0.000 1.180 70 P CA 1.384 64.734 63.100 0.416 0.000 0.906 70 P CB 0.081 32.003 31.700 0.369 0.000 0.782 71 R N 0.142 120.717 120.500 0.124 0.000 2.081 71 R HA -0.030 4.308 4.340 -0.003 0.000 0.235 71 R C 2.728 179.015 176.300 -0.020 0.000 1.131 71 R CA 1.618 57.717 56.100 -0.001 0.000 0.960 71 R CB -1.180 29.140 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 4.330 4.470 -0.003 0.000 0.225 72 S C 2.175 176.835 174.600 0.100 0.000 1.039 72 S CA 1.576 59.852 58.200 0.126 0.000 1.033 72 S CB -0.279 63.040 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 4.047 4.120 -0.003 0.000 0.244 73 V C 2.702 178.616 176.094 -0.299 0.000 1.041 73 V CA 1.769 64.084 62.300 0.024 0.000 1.025 73 V CB -1.650 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 0.362 108.771 108.800 -0.653 0.000 2.529 74 G HA2 -0.402 3.556 3.960 -0.003 0.000 0.219 74 G HA3 -0.402 3.556 3.960 -0.003 0.000 0.219 74 G C 1.593 176.311 174.900 -0.303 0.000 1.177 74 G CA 1.578 46.136 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 4.466 4.320 -0.003 0.000 0.206 75 K C 2.685 179.135 176.600 -0.251 0.000 1.049 75 K CA 1.596 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 1.274 123.888 122.820 -0.344 0.000 1.851 76 A HA -0.220 4.099 4.320 -0.003 0.000 0.216 76 A C 2.050 179.435 177.584 -0.333 0.000 1.195 76 A CA 2.028 53.729 52.037 -0.560 0.000 0.622 76 A CB -0.864 17.158 19.000 -1.629 0.000 0.831 76 A HN 0.476 nan 8.150 nan 0.000 0.444 77 N N -0.665 117.863 118.700 -0.287 0.000 2.223 77 N HA -0.151 4.588 4.740 -0.003 0.000 0.185 77 N C 1.773 177.098 175.510 -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 4.134 4.350 -0.003 0.000 0.194 78 E C 1.808 178.018 176.600 -0.650 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 -1.269 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 4.121 4.340 -0.003 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 -0.193 4.146 4.340 -0.003 0.000 0.211 80 L C 2.275 179.148 176.870 0.005 0.000 1.071 80 L CA 2.304 57.161 54.840 0.028 0.000 0.749 80 L CB -1.017 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 -0.685 122.143 122.820 0.014 0.000 1.997 81 A HA -0.214 4.104 4.320 -0.003 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 17.940 19.000 0.245 0.000 0.813 81 A HN 0.662 nan 8.150 nan 0.000 0.454 82 A N -0.627 122.161 122.820 -0.053 0.000 1.832 82 A HA 0.027 4.346 4.320 -0.003 0.000 0.214 82 A C 2.206 179.777 177.584 -0.022 0.000 1.200 82 A CA 1.725 53.737 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 -0.133 119.755 119.914 -0.043 0.000 2.324 83 V HA -0.271 3.847 4.120 -0.003 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 -1.010 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 0.184 120.065 119.914 -0.055 0.000 2.220 84 V HA -0.296 3.822 4.120 -0.003 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 30.525 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 3.956 4.320 -0.003 0.000 0.219 85 A C 2.166 179.778 177.584 0.046 0.000 1.197 85 A CA 2.614 54.692 52.037 0.068 0.000 0.637 85 A CB -0.736 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 -0.011 120.205 120.200 0.027 0.000 2.033 86 E HA -0.199 4.150 4.350 -0.003 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 -1.640 112.929 114.554 0.024 0.000 2.962 87 T HA -0.098 4.251 4.350 -0.003 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 1.282 121.120 119.800 0.062 0.000 2.119 88 Q HA -0.019 4.320 4.340 -0.003 0.000 0.201 88 Q C 2.335 178.397 176.000 0.102 0.000 0.972 88 Q CA 1.419 57.295 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 4.204 4.320 -0.003 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 4.760 4.740 -0.003 0.000 0.225 90 N C 0.390 175.934 175.510 0.057 0.000 1.208 90 N CA 0.857 53.932 53.050 0.041 0.000 0.847 90 N CB 0.507 39.016 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 3.628 3.960 -0.003 0.000 0.286 91 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.286 91 G C 0.420 175.386 174.900 0.109 0.000 1.002 91 G CA 1.277 46.445 45.100 0.114 0.000 0.786 91 G HN 0.534 nan 8.290 nan 0.000 0.511 92 T N -1.591 113.018 114.554 0.092 0.000 2.875 92 T HA 0.676 5.025 4.350 -0.003 0.000 0.284 92 T C 0.569 175.318 174.700 0.083 0.000 0.995 92 T CA -1.003 61.143 62.100 0.075 0.000 1.060 92 T CB 1.807 70.704 68.868 0.049 0.000 0.967 92 T HN 0.375 nan 8.240 nan 0.000 0.476 93 I N 3.772 124.394 120.570 0.087 0.000 2.471 93 I HA 0.148 4.316 4.170 -0.003 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 0.738 38.845 38.000 0.177 0.000 1.403 93 I HN 0.834 nan 8.210 nan 0.000 0.530 94 S N 6.167 121.875 115.700 0.012 0.000 2.499 94 S HA 0.504 4.972 4.470 -0.003 0.000 0.275 94 S C -0.441 174.185 174.600 0.045 0.000 1.257 94 S CA -0.776 57.421 58.200 -0.006 0.000 1.050 94 S CB 1.403 64.561 63.200 -0.069 0.000 0.937 94 S HN 0.347 nan 8.310 nan 0.000 0.490 95 V N 4.359 124.303 119.914 0.051 0.000 2.376 95 V HA 0.354 4.472 4.120 -0.003 0.000 0.287 95 V C -0.421 175.704 176.094 0.051 0.000 1.015 95 V CA -0.694 61.656 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 4.589 4.120 -0.003 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 4.919 126.175 121.223 0.055 0.000 2.276 97 L HA 0.605 4.944 4.340 -0.003 0.000 0.286 97 L C 0.940 177.853 176.870 0.071 0.000 1.024 97 L CA -0.240 54.626 54.840 0.043 0.000 0.826 97 L CB 1.188 43.271 42.059 0.040 0.000 1.211 97 L HN 0.776 nan 8.230 nan 0.000 0.422 98 G N 1.477 110.309 108.800 0.053 0.000 2.616 98 G HA2 0.554 4.512 3.960 -0.003 0.000 0.268 98 G HA3 0.554 4.512 3.960 -0.003 0.000 0.268 98 G C 0.174 175.123 174.900 0.082 0.000 1.213 98 G CA 0.173 45.324 45.100 0.086 0.000 0.926 98 G HN 0.913 nan 8.290 nan 0.000 0.523 99 G N -0.238 108.624 108.800 0.103 0.000 2.764 99 G HA2 0.232 4.191 3.960 -0.003 0.000 0.686 99 G HA3 0.232 4.191 3.960 -0.003 0.000 0.686 99 G C -0.216 174.766 174.900 0.136 0.000 1.258 99 G CA 0.204 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 -0.116 120.381 120.400 0.163 0.000 2.368 100 D HA 0.153 4.791 4.640 -0.003 0.000 0.240 100 D C 1.201 177.666 176.300 0.276 0.000 1.169 100 D CA 0.161 54.287 54.000 0.211 0.000 0.906 100 D CB 0.328 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 -0.614 118.565 119.070 0.181 0.000 2.518 101 H HA -0.150 4.404 4.556 -0.002 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 0.151 0.000 1.275 101 H CB 0.375 30.213 29.762 0.127 0.000 1.375 101 H HN 0.529 nan 8.280 nan 0.000 0.563 102 S N -0.094 115.828 115.700 0.371 0.000 2.399 102 S HA -0.175 4.293 4.470 -0.003 0.000 0.231 102 S C 1.983 176.723 174.600 0.233 0.000 1.022 102 S CA 0.911 59.271 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 1.732 121.483 119.600 0.252 0.000 2.539 103 M HA 0.175 4.654 4.480 -0.003 0.000 0.261 103 M C 2.417 178.855 176.300 0.229 0.000 1.069 103 M CA 0.726 56.129 55.300 0.171 0.000 1.081 103 M CB -2.028 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 1.075 124.080 122.820 0.309 0.000 1.892 104 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 104 A C 2.237 180.002 177.584 0.302 0.000 1.188 104 A CA 1.613 53.861 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 -0.503 120.217 120.570 0.250 0.000 2.087 105 I HA -0.336 3.833 4.170 -0.003 0.000 0.240 105 I C 2.727 179.009 176.117 0.275 0.000 1.054 105 I CA 1.615 63.042 61.300 0.213 0.000 1.311 105 I CB -0.906 37.187 38.000 0.155 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 3.662 3.960 -0.003 0.000 0.217 106 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.217 106 G C 1.762 176.813 174.900 0.251 0.000 1.158 106 G CA 1.033 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 0.426 116.251 115.700 0.208 0.000 2.353 107 S HA -0.121 4.348 4.470 -0.003 0.000 0.222 107 S C 2.427 177.075 174.600 0.080 0.000 1.035 107 S CA 1.443 59.742 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 0.863 121.468 120.570 0.059 0.000 2.163 108 I HA -0.115 4.053 4.170 -0.003 0.000 0.240 108 I C 2.710 178.862 176.117 0.059 0.000 1.081 108 I CA 1.122 62.367 61.300 -0.092 0.000 1.353 108 I CB -1.039 36.977 38.000 0.027 0.000 1.054 108 I HN 0.293 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 4.249 4.470 -0.003 0.000 0.224 109 S C 2.182 176.895 174.600 0.187 0.000 1.042 109 S CA 1.828 60.134 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 3.604 3.960 -0.003 0.000 0.219 110 G HA3 -0.355 3.604 3.960 -0.003 0.000 0.219 110 G C 1.139 176.146 174.900 0.178 0.000 1.193 110 G CA 1.605 46.803 45.100 0.163 0.000 0.778 110 G HN 0.702 nan 8.290 nan 0.000 0.589 111 H N 0.785 119.882 119.070 0.045 0.000 2.289 111 H HA -0.155 4.399 4.556 -0.003 0.000 0.294 111 H C 2.931 178.304 175.328 0.077 0.000 1.095 111 H CA 1.251 57.329 56.048 0.052 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 1.291 124.165 122.820 0.090 0.000 1.903 112 A HA -0.281 4.037 4.320 -0.003 0.000 0.219 112 A C 2.403 180.013 177.584 0.042 0.000 1.191 112 A CA 1.960 54.005 52.037 0.014 0.000 0.638 112 A CB -0.675 18.341 19.000 0.028 0.000 0.823 112 A HN 0.506 nan 8.150 nan 0.000 0.451 113 R N -0.887 119.657 120.500 0.074 0.000 2.132 113 R HA -0.169 4.170 4.340 -0.003 0.000 0.233 113 R C 1.978 178.289 176.300 0.019 0.000 1.125 113 R CA 1.950 58.083 56.100 0.055 0.000 0.914 113 R CB -0.979 29.366 30.300 0.074 0.000 0.845 113 R HN 0.396 nan 8.270 nan 0.000 0.431 114 V N -0.267 119.662 119.914 0.025 0.000 2.626 114 V HA -0.159 3.959 4.120 -0.003 0.000 0.252 114 V C 0.272 176.202 176.094 -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 -0.483 118.597 119.070 0.016 0.000 2.538 115 H HA 0.222 4.777 4.556 -0.003 0.000 0.239 115 H C -1.901 173.361 175.328 -0.110 0.000 1.401 115 H CA -1.146 54.870 56.048 -0.053 0.000 1.499 115 H CB 1.375 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 0.677 177.979 177.300 0.004 0.000 1.151 116 P CA 1.038 64.142 63.100 0.007 0.000 0.787 116 P CB 0.553 32.258 31.700 0.008 0.000 0.788 117 D N 0.187 120.600 120.400 0.021 0.000 2.340 117 D HA -0.008 4.631 4.640 -0.003 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 -0.779 40.036 40.800 0.025 0.000 0.913 117 D HN 0.152 nan 8.370 nan 0.000 0.523 118 L N 1.067 122.270 121.223 -0.033 0.000 2.492 118 L HA 0.181 4.520 4.340 -0.003 0.000 0.280 118 L C 0.314 177.182 176.870 -0.004 0.000 1.240 118 L CA -1.342 53.457 54.840 -0.068 0.000 0.831 118 L CB -0.049 41.865 42.059 -0.241 0.000 1.100 118 L HN 0.211 nan 8.230 nan 0.000 0.505 119 C N 0.315 119.641 119.300 0.044 0.000 2.630 119 C HA 0.963 5.421 4.460 -0.003 0.000 0.346 119 C C -0.063 175.019 174.990 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 2.432 122.446 119.914 0.166 0.000 2.540 120 V HA 0.486 4.605 4.120 -0.003 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 33.477 31.823 0.264 0.000 0.992 120 V HN 0.762 nan 8.190 nan 0.000 0.428 121 I N 4.086 124.733 120.570 0.129 0.000 2.330 121 I HA 0.257 4.425 4.170 -0.003 0.000 0.286 121 I C -0.513 175.641 176.117 0.063 0.000 1.025 121 I CA -0.378 60.961 61.300 0.066 0.000 1.197 121 I CB 1.204 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 8.098 129.315 121.300 -0.139 0.000 2.291 122 W HA 0.451 5.110 4.660 -0.002 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 30.967 29.460 -0.296 0.000 1.223 122 W HN 0.081 nan 8.180 nan 0.000 0.421 123 V N 7.231 127.024 119.914 -0.202 0.000 2.347 123 V HA 0.340 4.458 4.120 -0.003 0.000 0.280 123 V C -0.257 175.813 176.094 -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 32.473 31.823 -0.999 0.000 0.990 123 V HN 0.489 nan 8.190 nan 0.000 0.444 124 D N 3.052 123.568 120.400 0.193 0.000 2.720 124 D HA 0.382 5.020 4.640 -0.003 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 43.404 40.800 0.601 0.000 1.387 124 D HN 0.425 nan 8.370 nan 0.000 0.438 125 A N 1.316 124.147 122.820 0.018 0.000 2.067 125 A HA 0.084 4.402 4.320 -0.003 0.000 0.217 125 A C 0.370 177.655 177.584 -0.500 0.000 1.156 125 A CA 1.228 53.071 52.037 -0.324 0.000 0.683 125 A CB -0.449 18.215 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 5.052 4.556 -0.003 0.000 0.352 126 H C 1.219 176.542 175.328 -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 4.344 4.350 -0.003 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 -0.165 68.324 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 4.485 4.640 -0.003 0.000 0.231 128 D C 0.177 176.387 176.300 -0.149 0.000 1.157 128 D CA 0.431 54.397 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 0.550 nan 8.370 nan 0.000 0.428 129 I N -0.571 119.909 120.570 -0.149 0.000 3.877 129 I HA 0.011 4.180 4.170 -0.003 0.000 0.332 129 I C 0.293 176.333 176.117 -0.129 0.000 1.525 129 I CA -0.210 61.002 61.300 -0.147 0.000 1.146 129 I CB 0.079 38.005 38.000 -0.123 0.000 1.137 129 I HN -0.114 nan 8.210 nan 0.000 0.424 130 N N 1.891 120.525 118.700 -0.109 0.000 2.520 130 N HA 0.109 4.847 4.740 -0.003 0.000 0.273 130 N C -0.011 175.407 175.510 -0.153 0.000 1.155 130 N CA 0.278 53.270 53.050 -0.098 0.000 0.967 130 N CB 1.236 39.689 38.487 -0.057 0.000 1.092 130 N HN 0.231 nan 8.380 nan 0.000 0.457 131 T N 0.197 114.625 114.554 -0.209 0.000 2.918 131 T HA 0.326 4.675 4.350 -0.003 0.000 0.283 131 T C -1.785 172.783 174.700 -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 1.367 178.695 177.300 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 -1.524 119.710 121.223 0.018 0.000 2.034 133 L HA -0.078 4.261 4.340 -0.003 0.000 0.203 133 L C 2.553 179.424 176.870 0.002 0.000 1.074 133 L CA 2.128 56.983 54.840 0.026 0.000 0.748 133 L CB -1.871 40.218 42.059 0.050 0.000 0.905 133 L HN 0.053 nan 8.230 nan 0.000 0.439 134 T N -2.979 111.566 114.554 -0.015 0.000 2.962 134 T HA -0.073 4.275 4.350 -0.003 0.000 0.270 134 T C 1.038 175.732 174.700 -0.010 0.000 1.088 134 T CA 0.615 62.708 62.100 -0.010 0.000 1.127 134 T CB -1.184 67.679 68.868 -0.008 0.000 0.883 134 T HN 0.408 nan 8.240 nan 0.000 0.493 135 T N 0.810 115.356 114.554 -0.012 0.000 2.937 135 T HA 0.199 4.547 4.350 -0.003 0.000 0.316 135 T C 0.976 175.681 174.700 0.008 0.000 1.079 135 T CA -0.218 61.883 62.100 0.001 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 1.019 116.726 115.700 0.013 0.000 2.535 136 S HA 0.200 4.669 4.470 -0.003 0.000 0.214 136 S C 1.067 175.677 174.600 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 -0.447 115.269 115.700 0.025 0.000 2.745 137 S HA 0.731 5.199 4.470 -0.003 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 64.588 63.200 0.036 0.000 1.176 137 S HN 0.106 nan 8.310 nan 0.000 0.520 138 G N 0.260 109.087 108.800 0.044 0.000 3.575 138 G HA2 0.197 4.156 3.960 -0.003 0.000 0.273 138 G HA3 0.197 4.156 3.960 -0.003 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 1.459 120.198 118.700 0.065 0.000 2.416 139 N HA 0.099 4.838 4.740 -0.003 0.000 0.265 139 N C 1.317 176.910 175.510 0.137 0.000 1.195 139 N CA -0.060 53.037 53.050 0.078 0.000 0.943 139 N CB 1.822 40.338 38.487 0.048 0.000 1.115 139 N HN 0.103 nan 8.380 nan 0.000 0.481 140 L N 1.623 122.908 121.223 0.103 0.000 2.265 140 L HA -0.172 4.166 4.340 -0.003 0.000 0.215 140 L C 1.994 178.939 176.870 0.125 0.000 1.117 140 L CA 1.013 55.879 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 -1.601 117.495 119.070 0.044 0.000 2.568 141 H HA 0.009 4.563 4.556 -0.003 0.000 0.281 141 H C 1.510 176.878 175.328 0.066 0.000 1.028 141 H CA 0.460 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 -0.169 108.666 108.800 0.059 0.000 3.596 142 G HA2 0.065 4.024 3.960 -0.003 0.000 0.274 142 G HA3 0.065 4.024 3.960 -0.003 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 -0.318 119.454 119.800 -0.046 0.000 2.127 143 Q HA 0.105 4.443 4.340 -0.003 0.000 0.222 143 Q C -1.440 174.518 176.000 -0.069 0.000 0.794 143 Q CA -0.982 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 1.414 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 -0.322 119.459 119.914 -0.223 0.000 2.453 145 V HA -0.307 3.812 4.120 -0.003 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 -0.046 0.000 1.858 146 A HA -0.165 4.154 4.320 -0.003 0.000 0.216 146 A C 1.988 179.611 177.584 0.064 0.000 1.190 146 A CA 1.860 53.857 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 -0.070 119.834 119.950 -0.077 0.000 2.216 147 F HA -0.056 4.470 4.527 -0.003 0.000 0.300 147 F C 1.994 177.792 175.800 -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 38.433 39.000 -0.076 0.000 1.027 147 F HN 0.079 nan 8.300 nan 0.000 0.497 148 L N -0.988 120.331 121.223 0.161 0.000 2.341 148 L HA 0.004 4.343 4.340 -0.003 0.000 0.214 148 L C 0.849 177.742 176.870 0.039 0.000 1.115 148 L CA 0.111 54.997 54.840 0.077 0.000 0.820 148 L CB -0.170 41.934 42.059 0.075 0.000 0.944 148 L HN -0.027 nan 8.230 nan 0.000 0.452 149 L N 0.829 122.071 121.223 0.032 0.000 2.367 149 L HA 0.060 4.398 4.340 -0.003 0.000 0.275 149 L C 1.211 178.091 176.870 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 2.649 123.051 120.400 0.004 0.000 1.973 150 K HA -0.154 4.164 4.320 -0.003 0.000 0.210 150 K C 1.561 178.157 176.600 -0.005 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 4.188 4.350 -0.003 0.000 0.202 151 E C 1.694 178.298 176.600 0.007 0.000 1.014 151 E CA 0.915 57.310 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 0.091 121.335 121.223 0.036 0.000 2.628 152 L HA 0.127 4.466 4.340 -0.003 0.000 0.229 152 L C 0.781 177.751 176.870 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 0.109 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 4.576 4.320 -0.003 0.000 0.282 153 K C 1.257 177.749 176.600 -0.180 0.000 1.035 153 K CA 0.898 57.109 56.287 -0.126 0.000 0.973 153 K CB 0.585 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 3.943 112.519 108.800 -0.373 0.000 2.347 154 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.247 154 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.247 154 G C 0.699 175.479 174.900 -0.200 0.000 1.037 154 G CA 0.205 45.131 45.100 -0.290 0.000 0.622 154 G HN 0.652 nan 8.290 nan 0.000 0.521 155 K N 0.492 120.856 120.400 -0.060 0.000 2.675 155 K HA 0.191 4.509 4.320 -0.003 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 -1.024 31.574 32.500 0.164 0.000 0.803 155 K HN 0.957 nan 8.250 nan 0.000 0.493 156 F N -2.312 117.596 119.950 -0.069 0.000 2.725 156 F HA 0.402 4.927 4.527 -0.003 0.000 0.309 156 F C -2.948 172.830 175.800 -0.037 0.000 1.132 156 F CA -2.730 55.239 58.000 -0.052 0.000 0.957 156 F CB 0.219 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 4.912 4.640 -0.003 0.000 0.232 158 D C -0.215 175.846 176.300 -0.398 0.000 1.071 158 D CA -0.331 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 3.659 123.405 119.914 -0.281 0.000 2.649 159 V HA 0.196 4.314 4.120 -0.003 0.000 0.292 159 V C -2.035 174.008 176.094 -0.085 0.000 1.055 159 V CA -1.546 60.506 62.300 -0.413 0.000 1.023 159 V CB 0.901 32.849 31.823 0.209 0.000 0.992 159 V HN 0.341 nan 8.190 nan 0.000 0.480 160 P HA 0.276 nan 4.420 nan 0.000 0.266 160 P C 0.904 178.231 177.300 0.045 0.000 1.215 160 P CA 1.344 64.428 63.100 -0.027 0.000 0.763 160 P CB 0.601 32.297 31.700 -0.006 0.000 0.806 161 G N 2.394 111.198 108.800 0.007 0.000 2.254 161 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.225 161 G HA3 -0.294 3.664 3.960 -0.003 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 -0.100 0.000 0.622 161 G HN 0.443 nan 8.290 nan 0.000 0.507 162 F N 2.700 122.769 119.950 0.198 0.000 2.645 162 F HA 0.276 4.801 4.527 -0.003 0.000 0.300 162 F C 2.329 178.074 175.800 -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 0.512 116.301 115.700 0.148 0.000 2.399 163 S HA -0.214 4.255 4.470 -0.003 0.000 0.231 163 S C 1.875 176.524 174.600 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 62.357 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 0.054 0.000 2.519 164 W HA 0.306 4.964 4.660 -0.003 0.000 0.266 164 W C 0.011 176.580 176.519 0.083 0.000 1.253 164 W CA -0.397 56.977 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 -0.011 nan 8.180 nan 0.000 0.596 165 V N 3.177 122.634 119.914 -0.762 0.000 2.673 165 V HA 0.075 4.194 4.120 -0.003 0.000 0.303 165 V C 0.293 176.262 176.094 -0.208 0.000 1.046 165 V CA 0.954 62.877 62.300 -0.628 0.000 1.126 165 V CB 0.833 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 6.688 121.172 114.554 -0.117 0.000 2.963 166 T HA 0.310 4.658 4.350 -0.003 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 70.187 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 4.097 123.403 119.300 0.011 0.000 2.906 168 C HA 0.433 4.892 4.460 -0.003 0.000 0.274 168 C C 0.645 175.643 174.990 0.013 0.000 1.257 168 C CA -0.492 58.534 59.018 0.015 0.000 1.695 168 C CB -1.144 26.611 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 0.684 4.852 4.170 -0.003 0.000 0.302 169 I C -0.698 175.425 176.117 0.010 0.000 1.246 169 I CA -0.588 60.721 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 2.174 117.881 115.700 0.012 0.000 2.578 170 S HA 0.746 5.214 4.470 -0.003 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 1.326 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 -0.107 4.212 4.320 -0.003 0.000 0.220 171 A C 1.640 179.285 177.584 0.102 0.000 1.165 171 A CA 1.656 53.722 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 -0.348 120.103 120.400 0.086 0.000 2.397 172 K HA 0.131 4.449 4.320 -0.003 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 0.126 4.764 4.640 -0.003 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 0.867 121.511 120.570 0.123 0.000 2.646 174 I HA 0.374 4.542 4.170 -0.003 0.000 0.299 174 I C -1.494 174.664 176.117 0.069 0.000 1.036 174 I CA -0.800 60.538 61.300 0.064 0.000 1.074 174 I CB 2.326 40.281 38.000 -0.076 0.000 1.258 174 I HN -0.412 nan 8.210 nan 0.000 0.430 175 V N 6.567 126.498 119.914 0.028 0.000 2.686 175 V HA 0.389 4.507 4.120 -0.003 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 5.283 4.550 -0.003 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 1.296 122.092 120.570 0.377 0.000 2.611 177 I HA 0.411 4.580 4.170 -0.003 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 39.974 38.000 0.038 0.000 1.257 177 I HN 0.811 nan 8.210 nan 0.000 0.435 178 G N 5.337 114.215 108.800 0.130 0.000 2.541 178 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.201 178 G HA3 -0.164 3.794 3.960 -0.003 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 -0.003 0.000 0.321 179 L C 1.687 178.470 176.870 -0.144 0.000 1.210 179 L CA 1.877 56.636 54.840 -0.134 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 0.247 120.636 120.500 -0.185 0.000 2.395 180 R HA 0.189 4.527 4.340 -0.003 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 0.119 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 4.819 4.640 -0.003 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 1.947 121.777 119.914 -0.140 0.000 2.370 182 V HA 0.379 4.498 4.120 -0.003 0.000 0.279 182 V C 0.635 176.683 176.094 -0.078 0.000 1.029 182 V CA -0.966 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 5.907 126.288 120.400 -0.033 0.000 2.400 183 D HA 0.103 4.742 4.640 -0.003 0.000 0.238 183 D C -1.400 174.917 176.300 0.027 0.000 1.157 183 D CA -1.110 52.888 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 -0.154 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 1.621 64.765 63.100 0.075 0.000 0.874 184 P CB 0.154 31.871 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 3.667 3.960 -0.003 0.000 0.216 185 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.216 185 G C 1.464 176.427 174.900 0.105 0.000 1.240 185 G CA 0.983 46.141 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 4.037 4.350 -0.003 0.000 0.210 186 E C 2.078 178.684 176.600 0.009 0.000 1.040 186 E CA 1.552 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 -0.876 118.154 119.070 -0.067 0.000 2.267 187 H HA -0.232 4.322 4.556 -0.003 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 4.223 4.550 -0.003 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 -0.968 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 -0.374 3.795 4.170 -0.003 0.000 0.244 189 I C 2.585 178.558 176.117 -0.241 0.000 1.075 189 I CA 2.394 63.500 61.300 -0.323 0.000 1.332 189 I CB -0.764 37.153 38.000 -0.138 0.000 1.033 189 I HN 0.501 nan 8.210 nan 0.000 0.410 190 I N -1.547 118.938 120.570 -0.141 0.000 2.439 190 I HA -0.152 4.017 4.170 -0.003 0.000 0.251 190 I C 2.330 178.426 176.117 -0.035 0.000 1.139 190 I CA 1.392 62.661 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 0.023 nan 8.210 nan 0.000 0.427 191 K N 1.029 121.358 120.400 -0.119 0.000 2.167 191 K HA 0.016 4.334 4.320 -0.003 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 31.970 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 4.296 4.350 -0.003 0.000 0.261 192 T C 1.378 175.971 174.700 -0.179 0.000 1.040 192 T CA 0.813 62.733 62.100 -0.299 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 1.065 122.192 121.223 -0.160 0.000 2.627 193 L HA 0.337 4.675 4.340 -0.003 0.000 0.233 193 L C 1.565 178.410 176.870 -0.040 0.000 1.144 193 L CA 0.093 54.881 54.840 -0.086 0.000 0.892 193 L CB -1.355 40.661 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 3.663 3.960 -0.003 0.000 0.286 194 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.286 194 G C 0.216 175.119 174.900 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 0.037 120.633 120.570 0.043 0.000 2.365 195 I HA 0.291 4.460 4.170 -0.003 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 6.913 127.221 120.400 -0.154 0.000 2.368 196 K HA 0.264 4.582 4.320 -0.003 0.000 0.282 196 K C -1.147 175.282 176.600 -0.286 0.000 1.035 196 K CA 0.306 56.290 56.287 -0.505 0.000 0.973 196 K CB 0.297 32.127 32.500 -1.116 0.000 0.957 196 K HN 0.470 nan 8.250 nan 0.000 0.474 197 Y N 0.983 121.054 120.300 -0.382 0.000 2.689 197 Y HA 0.616 5.164 4.550 -0.003 0.000 0.333 197 Y C -1.587 174.005 175.900 -0.514 0.000 1.208 197 Y CA -1.828 56.162 58.100 -0.184 0.000 1.055 197 Y CB 0.862 39.335 38.460 0.020 0.000 1.304 197 Y HN 0.287 nan 8.280 nan 0.000 0.455 198 F N 1.773 121.912 119.950 0.316 0.000 2.824 198 F HA 0.519 5.045 4.527 -0.002 0.000 0.375 198 F C 0.272 176.182 175.800 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 2.384 118.276 115.700 0.321 0.000 2.608 199 S HA 0.178 4.646 4.470 -0.003 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 0.104 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 1.379 121.005 119.600 0.044 0.000 2.192 200 M HA -0.104 4.375 4.480 -0.003 0.000 0.259 200 M C 2.233 178.562 176.300 0.050 0.000 1.071 200 M CA 2.100 57.426 55.300 0.044 0.000 1.082 200 M CB -2.595 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 4.203 4.350 -0.003 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 1.000 121.265 120.200 0.109 0.000 2.031 202 E HA -0.063 4.286 4.350 -0.003 0.000 0.193 202 E C 2.479 179.167 176.600 0.147 0.000 0.994 202 E CA 0.758 57.247 56.400 0.148 0.000 0.800 202 E CB -0.965 28.876 29.700 0.235 0.000 0.752 202 E HN 0.324 nan 8.360 nan 0.000 0.447 203 V N 1.821 121.817 119.914 0.137 0.000 2.332 203 V HA -0.292 3.826 4.120 -0.003 0.000 0.248 203 V C 1.718 177.830 176.094 0.030 0.000 1.055 203 V CA 2.115 64.453 62.300 0.064 0.000 1.038 203 V CB -0.584 31.266 31.823 0.045 0.000 0.651 203 V HN 0.229 nan 8.190 nan 0.000 0.450 204 D N -0.066 120.355 120.400 0.036 0.000 2.117 204 D HA -0.191 4.448 4.640 -0.003 0.000 0.197 204 D C 2.209 178.520 176.300 0.018 0.000 0.987 204 D CA 1.646 55.659 54.000 0.021 0.000 0.829 204 D CB -0.169 40.644 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 4.234 4.320 -0.003 0.000 0.206 205 K C 2.184 178.797 176.600 0.023 0.000 1.050 205 K CA 0.775 57.078 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 -0.639 120.603 121.223 0.032 0.000 2.316 206 L HA 0.241 4.579 4.340 -0.003 0.000 0.207 206 L C 0.683 177.537 176.870 -0.027 0.000 1.070 206 L CA 0.299 55.149 54.840 0.016 0.000 0.820 206 L CB 0.077 42.166 42.059 0.050 0.000 0.992 206 L HN 0.430 nan 8.230 nan 0.000 0.466 207 G N 0.424 109.197 108.800 -0.046 0.000 3.225 207 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.686 207 G HA3 -0.180 3.779 3.960 -0.003 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 -0.156 4.012 4.170 -0.003 0.000 0.245 208 I C 2.710 178.650 176.117 -0.296 0.000 1.059 208 I CA 3.657 64.816 61.300 -0.235 0.000 1.320 208 I CB -0.686 37.166 38.000 -0.246 0.000 1.021 208 I HN 1.120 nan 8.210 nan 0.000 0.415 209 G N -0.133 108.383 108.800 -0.474 0.000 2.628 209 G HA2 -0.438 3.520 3.960 -0.003 0.000 0.217 209 G HA3 -0.438 3.520 3.960 -0.003 0.000 0.217 209 G C 1.714 176.559 174.900 -0.092 0.000 1.240 209 G CA 1.401 46.292 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 4.234 4.320 -0.003 0.000 0.210 210 K C 2.548 179.072 176.600 -0.127 0.000 1.049 210 K CA 1.736 57.988 56.287 -0.059 0.000 0.927 210 K CB -0.958 31.522 32.500 -0.033 0.000 0.713 210 K HN 0.201 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 3.786 4.120 -0.003 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 -0.609 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 -0.664 118.702 119.600 -0.391 0.000 2.086 212 M HA -0.153 4.326 4.480 -0.003 0.000 0.261 212 M C 2.145 178.241 176.300 -0.341 0.000 1.067 212 M CA 1.517 56.544 55.300 -0.456 0.000 1.116 212 M CB -1.311 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 0.144 120.302 120.200 -0.070 0.000 2.048 213 E HA -0.243 4.106 4.350 -0.003 0.000 0.202 213 E C 1.995 178.644 176.600 0.081 0.000 1.021 213 E CA 1.756 58.203 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 4.180 4.350 -0.003 0.000 0.193 214 E C 2.270 178.983 176.600 0.189 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 0.865 115.396 114.554 -0.038 0.000 2.685 215 T HA -0.183 4.165 4.350 -0.003 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 -0.019 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 1.633 121.634 119.950 0.084 0.000 2.118 216 F HA -0.008 4.517 4.527 -0.004 0.000 0.293 216 F C 2.920 178.773 175.800 0.090 0.000 1.102 216 F CA 0.932 58.975 58.000 0.071 0.000 1.247 216 F CB -1.304 37.711 39.000 0.025 0.000 1.017 216 F HN 0.196 nan 8.300 nan 0.000 0.475 217 S N -0.634 115.244 115.700 0.298 0.000 2.399 217 S HA -0.287 4.181 4.470 -0.003 0.000 0.231 217 S C 2.045 176.754 174.600 0.182 0.000 1.022 217 S CA 1.124 59.438 58.200 0.190 0.000 0.983 217 S CB -1.525 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 1.934 122.308 120.300 0.124 0.000 2.163 218 Y HA 0.117 4.665 4.550 -0.003 0.000 0.288 218 Y C 1.981 177.935 175.900 0.091 0.000 1.136 218 Y CA 1.531 59.691 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 0.231 0.000 2.446 219 L HA 0.036 4.375 4.340 -0.003 0.000 0.219 219 L C 0.951 177.853 176.870 0.053 0.000 1.116 219 L CA 0.433 55.340 54.840 0.112 0.000 0.844 219 L CB 0.088 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 -2.285 118.985 121.223 0.079 0.000 3.135 220 L HA 0.279 4.617 4.340 -0.003 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 0.142 42.222 42.059 0.035 0.000 1.391 220 L HN 0.053 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 3.673 3.960 -0.003 0.000 0.219 221 G HA3 -0.285 3.673 3.960 -0.003 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 0.005 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 0.218 4.556 4.340 -0.003 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 1.635 122.019 120.400 -0.027 0.000 2.174 223 K HA 0.170 4.488 4.320 -0.003 0.000 0.275 223 K C -0.589 176.000 176.600 -0.020 0.000 1.015 223 K CA -0.511 55.764 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 3.331 123.719 120.400 -0.020 0.000 2.363 224 K HA 0.077 4.396 4.320 -0.003 0.000 0.240 224 K C 0.200 176.787 176.600 -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 0.413 nan 8.250 nan 0.000 0.380 225 R N 0.124 120.616 120.500 -0.014 0.000 2.649 225 R HA 0.414 4.752 4.340 -0.003 0.000 0.270 225 R C -2.326 173.959 176.300 -0.025 0.000 1.105 225 R CA -1.738 54.354 56.100 -0.012 0.000 1.193 225 R CB -0.707 29.591 30.300 -0.003 0.000 1.120 225 R HN 0.016 nan 8.270 nan 0.000 0.561 226 P HA 0.183 nan 4.420 nan 0.000 0.271 226 P C -0.512 176.793 177.300 0.008 0.000 1.244 226 P CA -0.056 62.999 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 4.447 4.170 -0.003 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 1.491 39.560 38.000 0.114 0.000 1.267 227 I HN 0.372 nan 8.210 nan 0.000 0.431 228 H N 6.572 125.741 119.070 0.166 0.000 2.581 228 H HA 0.451 5.006 4.556 -0.002 0.000 0.308 228 H C -1.341 174.075 175.328 0.146 0.000 1.040 228 H CA -0.624 55.561 56.048 0.228 0.000 1.231 228 H CB 1.178 31.118 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 4.693 4.340 -0.003 0.000 0.289 229 L C -0.396 176.211 176.870 -0.439 0.000 1.046 229 L CA 0.095 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 4.877 4.470 -0.003 0.000 0.310 230 S C -0.842 173.530 174.600 -0.380 0.000 1.093 230 S CA -0.464 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 4.570 124.297 119.950 -0.372 0.000 2.371 231 F HA 0.375 4.900 4.527 -0.003 0.000 0.363 231 F C 0.196 175.772 175.800 -0.373 0.000 1.122 231 F CA -1.677 56.139 58.000 -0.307 0.000 1.129 231 F CB 0.837 39.705 39.000 -0.220 0.000 1.173 231 F HN 0.450 nan 8.300 nan 0.000 0.489 232 D N 5.047 125.512 120.400 0.110 0.000 2.313 232 D HA 0.037 4.676 4.640 -0.003 0.000 0.239 232 D C 1.149 177.557 176.300 0.180 0.000 1.142 232 D CA 0.090 54.064 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 4.230 124.152 119.914 0.012 0.000 2.380 233 V HA -0.314 3.805 4.120 -0.003 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 -0.460 120.032 120.400 0.154 0.000 2.392 234 D HA 0.009 4.648 4.640 -0.003 0.000 0.228 234 D C 1.871 178.288 176.300 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 -0.405 108.536 108.800 0.235 0.000 2.471 235 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.219 235 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.219 235 G C 0.441 175.471 174.900 0.217 0.000 1.125 235 G CA 0.150 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 4.670 4.340 -0.003 0.000 0.269 236 L C 0.383 177.430 176.870 0.296 0.000 1.084 236 L CA -1.141 53.880 54.840 0.302 0.000 0.802 236 L CB 1.317 43.583 42.059 0.345 0.000 1.175 236 L HN 0.011 nan 8.230 nan 0.000 0.448 237 D N 2.621 123.248 120.400 0.379 0.000 2.478 237 D HA -0.039 4.599 4.640 -0.003 0.000 0.234 237 D C -1.755 174.546 176.300 0.002 0.000 1.154 237 D CA -0.856 53.234 54.000 0.151 0.000 0.874 237 D CB 1.505 42.368 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 -2.483 117.171 119.914 -0.433 0.000 3.305 239 V HA -0.106 4.012 4.120 -0.003 0.000 0.269 239 V C 1.172 176.782 176.094 -0.808 0.000 1.157 239 V CA 1.583 63.487 62.300 -0.660 0.000 1.157 239 V CB -1.221 30.066 31.823 -0.894 0.000 0.772 239 V HN 0.096 nan 8.190 nan 0.000 0.498 240 F N -0.766 119.211 119.950 0.044 0.000 2.658 240 F HA 0.161 4.687 4.527 -0.003 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 -0.254 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 -0.566 114.101 114.554 0.188 0.000 3.350 241 T HA 0.276 4.624 4.350 -0.003 0.000 0.246 241 T C -1.803 172.931 174.700 0.057 0.000 1.284 241 T CA -1.666 60.503 62.100 0.115 0.000 1.329 241 T CB 0.181 69.123 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 0.806 178.116 177.300 0.017 0.000 1.149 242 P CA 0.657 63.759 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 0.378 123.211 122.820 0.021 0.000 3.037 243 A HA 0.388 4.706 4.320 -0.003 0.000 0.272 243 A C 0.093 177.695 177.584 0.030 0.000 1.723 243 A CA 0.354 52.403 52.037 0.021 0.000 1.413 243 A CB -1.066 17.943 19.000 0.015 0.000 1.112 243 A HN 0.124 nan 8.150 nan 0.000 0.606 244 T N -0.810 113.768 114.554 0.041 0.000 2.864 244 T HA 0.507 4.856 4.350 -0.003 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 0.248 109.096 108.800 0.080 0.000 2.623 245 G HA2 0.092 4.050 3.960 -0.003 0.000 0.214 245 G HA3 0.092 4.050 3.960 -0.003 0.000 0.214 245 G C 0.783 175.744 174.900 0.101 0.000 1.138 245 G CA 0.591 45.738 45.100 0.079 0.000 0.794 245 G HN 0.755 nan 8.290 nan 0.000 0.535 246 T N 0.066 114.695 114.554 0.124 0.000 3.355 246 T HA 0.374 4.723 4.350 -0.003 0.000 0.276 246 T C -2.630 172.203 174.700 0.222 0.000 1.003 246 T CA -1.396 60.798 62.100 0.157 0.000 0.943 246 T CB 1.151 70.035 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 63.229 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 4.301 4.120 -0.003 0.000 0.306 248 V C 0.621 176.718 176.094 0.006 0.000 1.052 248 V CA -0.956 61.356 62.300 0.019 0.000 0.885 248 V CB 2.181 33.981 31.823 -0.039 0.000 0.999 248 V HN 0.442 nan 8.190 nan 0.000 0.424 249 V N 1.242 121.154 119.914 -0.002 0.000 3.051 249 V HA 0.754 4.872 4.120 -0.003 0.000 0.306 249 V C 1.100 177.194 176.094 -0.000 0.000 1.083 249 V CA 0.275 62.572 62.300 -0.006 0.000 1.104 249 V CB 0.413 32.230 31.823 -0.010 0.000 1.027 249 V HN 1.796 nan 8.190 nan 0.000 0.483 250 G N 1.647 110.453 108.800 0.010 0.000 2.385 250 G HA2 0.165 4.123 3.960 -0.003 0.000 0.294 250 G HA3 0.165 4.123 3.960 -0.003 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 1.757 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 4.730 3.960 -0.003 0.000 0.278 251 G HA3 0.772 4.730 3.960 -0.003 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 0.145 4.483 4.340 -0.003 0.000 0.282 252 L C 1.484 178.465 176.870 0.186 0.000 1.232 252 L CA -0.257 54.660 54.840 0.130 0.000 0.885 252 L CB 0.335 42.459 42.059 0.109 0.000 1.131 252 L HN 0.646 nan 8.230 nan 0.000 0.498 253 S N 2.122 117.871 115.700 0.082 0.000 2.634 253 S HA 0.055 4.523 4.470 -0.003 0.000 0.261 253 S C 0.860 175.172 174.600 -0.480 0.000 1.271 253 S CA -0.371 57.769 58.200 -0.101 0.000 0.985 253 S CB 0.554 63.729 63.200 -0.041 0.000 0.968 253 S HN 0.557 nan 8.310 nan 0.000 0.568 254 Y N 1.474 120.993 120.300 -1.303 0.000 2.089 254 Y HA -0.093 4.454 4.550 -0.005 0.000 0.282 254 Y C 2.713 178.410 175.900 -0.339 0.000 1.139 254 Y CA 2.000 59.603 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 0.694 nan 8.280 nan 0.000 0.493 255 R N 0.255 120.700 120.500 -0.090 0.000 2.119 255 R HA -0.221 4.117 4.340 -0.003 0.000 0.246 255 R C 2.174 178.449 176.300 -0.041 0.000 1.146 255 R CA 2.097 58.176 56.100 -0.035 0.000 0.962 255 R CB -0.336 29.967 30.300 0.005 0.000 0.863 255 R HN 0.560 nan 8.270 nan 0.000 0.442 256 E N -0.678 119.486 120.200 -0.060 0.000 2.015 256 E HA -0.120 4.228 4.350 -0.003 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 29.367 29.700 -0.026 0.000 0.759 256 E HN 0.487 nan 8.360 nan 0.000 0.447 257 G N 1.772 110.560 108.800 -0.021 0.000 2.505 257 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.220 257 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.220 257 G C 1.607 176.509 174.900 0.003 0.000 1.145 257 G CA 0.807 45.940 45.100 0.055 0.000 0.761 257 G HN 0.076 nan 8.290 nan 0.000 0.571 258 L N -1.302 119.829 121.223 -0.154 0.000 2.056 258 L HA -0.044 4.295 4.340 -0.003 0.000 0.207 258 L C 2.561 179.405 176.870 -0.043 0.000 1.078 258 L CA 1.234 55.976 54.840 -0.163 0.000 0.749 258 L CB -0.505 41.394 42.059 -0.267 0.000 0.901 258 L HN 0.306 nan 8.230 nan 0.000 0.433 259 Y N 1.015 121.262 120.300 -0.089 0.000 2.114 259 Y HA -0.330 4.217 4.550 -0.004 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 -0.183 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 3.750 4.170 -0.003 0.000 0.233 260 I C 2.648 178.722 176.117 -0.072 0.000 1.048 260 I CA 2.309 63.575 61.300 -0.057 0.000 1.313 260 I CB -1.238 36.713 38.000 -0.082 0.000 1.043 260 I HN 0.363 nan 8.210 nan 0.000 0.393 261 T N -1.345 113.199 114.554 -0.016 0.000 2.721 261 T HA -0.309 4.039 4.350 -0.003 0.000 0.268 261 T C 1.663 176.342 174.700 -0.035 0.000 1.038 261 T CA 2.079 64.168 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 4.217 4.350 -0.003 0.000 0.192 262 E C 2.586 179.155 176.600 -0.052 0.000 0.991 262 E CA 1.122 57.472 56.400 -0.083 0.000 0.799 262 E CB -0.004 29.600 29.700 -0.161 0.000 0.748 262 E HN 0.441 nan 8.360 nan 0.000 0.449 263 E N 0.344 120.437 120.200 -0.177 0.000 2.072 263 E HA -0.139 4.209 4.350 -0.003 0.000 0.191 263 E C 2.146 178.837 176.600 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 0.556 121.267 120.570 0.235 0.000 2.454 264 I HA -0.287 3.881 4.170 -0.003 0.000 0.254 264 I C 2.381 178.523 176.117 0.042 0.000 1.156 264 I CA 0.950 62.392 61.300 0.236 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 2.296 122.571 120.300 -0.041 0.000 2.163 265 Y HA -0.220 4.329 4.550 -0.001 0.000 0.288 265 Y C 2.333 178.226 175.900 -0.013 0.000 1.136 265 Y CA 1.541 59.624 58.100 -0.029 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 -0.226 0.000 2.280 266 K HA -0.136 4.183 4.320 -0.003 0.000 0.202 266 K C 2.051 178.456 176.600 -0.325 0.000 1.047 266 K CA 1.620 57.736 56.287 -0.285 0.000 0.942 266 K CB -0.360 32.094 32.500 -0.078 0.000 0.739 266 K HN 0.577 nan 8.250 nan 0.000 0.457 267 T N -2.365 111.980 114.554 -0.348 0.000 2.995 267 T HA -0.010 4.338 4.350 -0.003 0.000 0.269 267 T C 1.637 176.165 174.700 -0.287 0.000 1.091 267 T CA 0.919 62.781 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 1.224 109.847 108.800 -0.294 0.000 2.166 268 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.260 268 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.260 268 G C 0.556 175.394 174.900 -0.104 0.000 0.986 268 G CA 0.548 45.519 45.100 -0.215 0.000 0.683 268 G HN 0.612 nan 8.290 nan 0.000 0.527 269 L N -0.473 120.689 121.223 -0.102 0.000 2.769 269 L HA 0.390 4.729 4.340 -0.003 0.000 0.240 269 L C 1.033 177.910 176.870 0.013 0.000 1.163 269 L CA -0.661 54.150 54.840 -0.049 0.000 0.962 269 L CB 0.252 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 0.090 121.339 121.223 0.043 0.000 2.597 270 L HA -0.004 4.334 4.340 -0.003 0.000 0.271 270 L C 1.145 178.101 176.870 0.144 0.000 1.157 270 L CA 0.830 55.723 54.840 0.087 0.000 0.928 270 L CB 1.035 43.133 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 4.922 4.470 -0.003 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 0.264 0.000 0.811 271 S HN 0.806 nan 8.310 nan 0.000 0.518 272 G N 0.909 109.818 108.800 0.183 0.000 2.638 272 G HA2 0.655 4.613 3.960 -0.003 0.000 0.302 272 G HA3 0.655 4.613 3.960 -0.003 0.000 0.302 272 G C -1.983 172.949 174.900 0.054 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 1.114 122.346 121.223 0.015 0.000 2.409 273 L HA 0.589 4.927 4.340 -0.003 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 -0.087 0.000 0.817 273 L CB 2.700 44.732 42.059 -0.045 0.000 1.350 273 L HN 0.441 nan 8.230 nan 0.000 0.411 274 D N 5.124 125.469 120.400 -0.091 0.000 2.696 274 D HA 0.388 5.026 4.640 -0.003 0.000 0.251 274 D C -0.626 175.621 176.300 -0.087 0.000 1.188 274 D CA -0.242 53.731 54.000 -0.045 0.000 0.876 274 D CB 2.817 43.603 40.800 -0.025 0.000 1.334 274 D HN 0.170 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 4.400 4.170 -0.003 0.000 0.279 275 I C 0.119 176.164 176.117 -0.121 0.000 1.063 275 I CA -0.376 60.853 61.300 -0.118 0.000 1.193 275 I CB 0.145 38.086 38.000 -0.098 0.000 1.370 275 I HN 0.184 nan 8.210 nan 0.000 0.479 276 M N 3.653 123.133 119.600 -0.200 0.000 2.823 276 M HA 0.438 4.916 4.480 -0.003 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 -0.185 0.000 0.871 276 M CB 0.317 32.680 32.600 -0.396 0.000 1.595 276 M HN 0.299 nan 8.290 nan 0.000 0.524 277 E N -1.121 119.051 120.200 -0.045 0.000 3.049 277 E HA -0.143 4.205 4.350 -0.003 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 1.972 121.884 119.914 -0.004 0.000 2.390 278 V HA 0.101 4.219 4.120 -0.003 0.000 0.260 278 V C 0.843 176.945 176.094 0.014 0.000 1.043 278 V CA -0.040 62.259 62.300 -0.002 0.000 1.047 278 V CB 0.438 32.251 31.823 -0.017 0.000 1.066 278 V HN 0.103 nan 8.190 nan 0.000 0.481 279 N N 7.069 125.780 118.700 0.018 0.000 2.707 279 N HA 0.334 5.072 4.740 -0.003 0.000 0.235 279 N C -1.776 173.742 175.510 0.013 0.000 1.028 279 N CA -2.205 50.855 53.050 0.017 0.000 0.906 279 N CB 2.100 40.599 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 1.313 178.617 177.300 0.006 0.000 1.154 280 P CA 1.978 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 -3.060 111.497 114.554 0.005 0.000 2.929 281 T HA -0.114 4.234 4.350 -0.003 0.000 0.271 281 T C 1.003 175.705 174.700 0.002 0.000 1.085 281 T CA 0.777 62.878 62.100 0.002 0.000 1.125 281 T CB -1.235 67.632 68.868 -0.001 0.000 0.874 281 T HN 0.033 nan 8.240 nan 0.000 0.494 282 L N 2.048 123.274 121.223 0.005 0.000 2.583 282 L HA 0.513 4.852 4.340 -0.003 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 -0.175 41.891 42.059 0.012 0.000 1.496 282 L HN 0.348 nan 8.230 nan 0.000 0.413 283 G N -0.088 108.713 108.800 0.003 0.000 2.702 283 G HA2 0.274 4.232 3.960 -0.003 0.000 0.295 283 G HA3 0.274 4.232 3.960 -0.003 0.000 0.295 283 G C 0.405 175.304 174.900 -0.003 0.000 1.446 283 G CA -0.488 44.613 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 4.259 4.320 -0.003 0.000 0.204 284 K C 1.325 177.921 176.600 -0.007 0.000 1.047 284 K CA 1.623 57.906 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 -4.302 110.248 114.554 -0.007 0.000 2.868 285 T HA 0.243 4.591 4.350 -0.003 0.000 0.306 285 T C -2.630 172.067 174.700 -0.005 0.000 1.224 285 T CA -1.892 60.203 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 1.718 64.816 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 4.052 4.350 -0.003 0.000 0.212 287 E C 1.780 178.377 176.600 -0.004 0.000 1.039 287 E CA 2.181 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 -0.054 120.141 120.200 -0.007 0.000 2.055 288 E HA -0.264 4.084 4.350 -0.003 0.000 0.209 288 E C 2.334 178.937 176.600 0.004 0.000 1.036 288 E CA 2.122 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 1.689 121.605 119.914 0.004 0.000 2.380 289 V HA -0.288 3.831 4.120 -0.003 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 4.140 4.350 -0.003 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 4.120 4.340 -0.003 0.000 0.242 291 R C 2.322 178.656 176.300 0.056 0.000 1.131 291 R CA 2.363 58.480 56.100 0.028 0.000 0.937 291 R CB -1.023 29.290 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 4.149 4.350 -0.003 0.000 0.251 292 T C 1.949 176.670 174.700 0.034 0.000 1.232 292 T CA 2.130 64.260 62.100 0.051 0.000 1.226 292 T CB -0.703 68.183 68.868 0.030 0.000 0.864 292 T HN 0.153 nan 8.240 nan 0.000 0.399 293 V N 3.068 122.991 119.914 0.015 0.000 2.285 293 V HA -0.350 3.769 4.120 -0.003 0.000 0.260 293 V C 2.449 178.548 176.094 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 0.270 118.987 118.700 0.028 0.000 2.120 294 N HA -0.152 4.586 4.740 -0.003 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 -0.690 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 -0.882 113.747 114.554 0.126 0.000 2.821 295 T HA 0.063 4.411 4.350 -0.003 0.000 0.267 295 T C 2.082 176.761 174.700 -0.036 0.000 1.046 295 T CA 1.273 63.488 62.100 0.190 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 1.478 124.261 122.820 -0.063 0.000 1.884 296 A HA -0.059 4.260 4.320 -0.003 0.000 0.219 296 A C 2.692 180.198 177.584 -0.130 0.000 1.197 296 A CA 2.264 54.212 52.037 -0.148 0.000 0.637 296 A CB -1.398 17.541 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 3.835 4.120 -0.003 0.000 0.248 297 V C 3.046 179.107 176.094 -0.055 0.000 1.055 297 V CA 2.073 64.348 62.300 -0.042 0.000 1.038 297 V CB -1.447 30.370 31.823 -0.010 0.000 0.651 297 V HN 0.684 nan 8.190 nan 0.000 0.450 298 A N 0.137 122.928 122.820 -0.050 0.000 1.859 298 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 298 A C 2.211 179.705 177.584 -0.151 0.000 1.198 298 A CA 2.325 54.321 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 -0.834 120.252 121.223 -0.228 0.000 1.978 299 L HA -0.271 4.068 4.340 -0.003 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 -1.380 40.431 42.059 -0.415 0.000 0.890 299 L HN 0.409 nan 8.230 nan 0.000 0.434 300 T N 0.518 114.960 114.554 -0.186 0.000 2.624 300 T HA -0.230 4.118 4.350 -0.003 0.000 0.268 300 T C 1.892 176.519 174.700 -0.122 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 0.713 121.904 121.223 -0.054 0.000 2.141 301 L HA -0.069 4.269 4.340 -0.003 0.000 0.209 301 L C 2.873 179.678 176.870 -0.107 0.000 1.094 301 L CA 1.003 55.836 54.840 -0.013 0.000 0.763 301 L CB -0.833 41.217 42.059 -0.016 0.000 0.908 301 L HN 0.282 nan 8.230 nan 0.000 0.437 302 S N 0.008 115.616 115.700 -0.153 0.000 2.353 302 S HA -0.223 4.245 4.470 -0.003 0.000 0.222 302 S C 2.209 176.679 174.600 -0.217 0.000 1.035 302 S CA 1.773 59.868 58.200 -0.176 0.000 1.025 302 S CB -0.348 62.759 63.200 -0.155 0.000 0.902 302 S HN 0.553 nan 8.310 nan 0.000 0.440 303 C N 0.716 119.846 119.300 -0.284 0.000 2.403 303 C HA -0.054 4.404 4.460 -0.003 0.000 0.282 303 C C 1.614 176.353 174.990 -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 4.953 4.527 -0.004 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 0.320 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 3.711 3.960 -0.003 0.000 0.217 305 G HA3 -0.247 3.711 3.960 -0.003 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 -1.339 0.000 0.632 305 G HN 0.230 nan 8.290 nan 0.000 0.503 306 T N 2.440 116.822 114.554 -0.286 0.000 2.888 306 T HA 0.478 4.826 4.350 -0.003 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 1.096 69.914 68.868 -0.083 0.000 0.931 306 T HN 0.389 nan 8.240 nan 0.000 0.541 307 K N 2.550 122.902 120.400 -0.081 0.000 2.324 307 K HA 0.313 4.631 4.320 -0.003 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 4.090 4.320 -0.003 0.000 0.205 308 K C 1.168 177.777 176.600 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 4.453 4.350 -0.003 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 3.832 3.960 -0.003 0.000 0.686 310 G HA3 -0.127 3.832 3.960 -0.003 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 0.089 118.798 118.700 0.015 0.000 2.369 311 N HA 0.587 5.325 4.740 -0.003 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 1.037 nan 8.380 nan 0.000 0.482 312 H N -1.608 117.454 119.070 -0.014 0.000 2.928 312 H HA 0.533 5.087 4.556 -0.002 0.000 0.371 312 H C -1.036 174.385 175.328 0.154 0.000 1.186 312 H CA -0.912 55.143 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 2.886 123.371 120.400 0.141 0.000 2.258 313 K HA 0.228 4.546 4.320 -0.003 0.000 0.284 313 K C -2.484 174.003 176.600 -0.188 0.000 1.051 313 K CA -1.720 54.553 56.287 -0.024 0.000 0.923 313 K CB 0.901 33.441 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 32.002 31.700 -0.115 0.000 0.875 315 E N -1.419 118.748 120.200 -0.054 0.000 2.476 315 E HA -0.165 4.183 4.350 -0.003 0.000 0.251 315 E C -0.813 175.747 176.600 -0.067 0.000 1.130 315 E CA 0.653 57.030 56.400 -0.040 0.000 0.736 315 E CB -2.214 27.461 29.700 -0.041 0.000 1.298 315 E HN 0.410 nan 8.360 nan 0.000 0.400 316 T N 0.544 115.052 114.554 -0.077 0.000 3.050 316 T HA 0.154 4.502 4.350 -0.003 0.000 0.310 316 T C -0.995 173.598 174.700 -0.178 0.000 0.978 316 T CA -0.848 61.136 62.100 -0.193 0.000 1.013 316 T CB 1.378 70.023 68.868 -0.372 0.000 1.000 316 T HN 0.075 nan 8.240 nan 0.000 0.447 317 D N 1.805 122.134 120.400 -0.119 0.000 2.352 317 D HA 0.149 4.787 4.640 -0.003 0.000 0.245 317 D C 0.266 176.528 176.300 -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 2.473 122.801 120.300 0.046 0.000 2.632 318 Y HA 0.062 4.615 4.550 0.004 0.000 0.301 318 Y C 0.920 176.835 175.900 0.026 0.000 1.172 318 Y CA 0.130 58.253 58.100 0.037 0.000 1.328 318 Y CB 0.063 38.552 38.460 0.048 0.000 1.016 318 Y HN 0.278 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 4.338 4.340 -0.003 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