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 1t5f_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGCPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLAVIWVDA HTDINTPLTT SSGNLAGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPAISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSAFG DATA SEQUENCE TKREGNHKPE 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 0.000 176.719 176.600 0.198 0.000 0.988 6 K CA 0.000 56.378 56.287 0.151 0.000 0.838 6 K CB 0.000 32.674 32.500 0.290 0.000 1.064 7 P HA 0.554 nan 4.420 nan 0.000 0.299 7 P C -0.965 176.320 177.300 -0.025 0.000 1.323 7 P CA -0.748 62.383 63.100 0.052 0.000 0.896 7 P CB 0.948 32.665 31.700 0.027 0.000 1.081 8 I N 1.676 122.178 120.570 -0.114 0.000 2.474 8 I HA 0.437 4.607 4.170 -0.000 0.000 0.294 8 I C 0.185 176.213 176.117 -0.149 0.000 1.005 8 I CA -0.813 60.340 61.300 -0.246 0.000 1.113 8 I CB 1.523 39.210 38.000 -0.522 0.000 1.289 8 I HN 0.453 nan 8.210 nan 0.000 0.436 9 E N 5.172 125.302 120.200 -0.117 0.000 2.220 9 E HA 0.490 4.840 4.350 -0.000 0.000 0.256 9 E C -1.355 175.214 176.600 -0.052 0.000 0.881 9 E CA -0.600 55.766 56.400 -0.056 0.000 0.766 9 E CB 1.322 31.011 29.700 -0.018 0.000 1.187 9 E HN 0.335 nan 8.360 nan 0.000 0.419 10 I N 5.315 125.865 120.570 -0.034 0.000 2.441 10 I HA 0.247 4.416 4.170 -0.000 0.000 0.287 10 I C -0.283 175.844 176.117 0.016 0.000 1.049 10 I CA 0.113 61.403 61.300 -0.017 0.000 1.381 10 I CB 0.900 38.890 38.000 -0.017 0.000 1.409 10 I HN 0.533 nan 8.210 nan 0.000 0.523 11 I N 5.700 126.270 120.570 0.000 0.000 2.439 11 I HA 0.433 4.603 4.170 -0.000 0.000 0.285 11 I C 0.426 176.559 176.117 0.026 0.000 1.021 11 I CA -0.518 60.774 61.300 -0.014 0.000 1.091 11 I CB 1.726 39.671 38.000 -0.091 0.000 1.242 11 I HN 0.644 nan 8.210 nan 0.000 0.439 12 G N 4.283 113.108 108.800 0.043 0.000 2.353 12 G HA2 0.595 4.554 3.960 -0.000 0.000 0.284 12 G HA3 0.595 4.554 3.960 -0.000 0.000 0.284 12 G C -0.251 174.713 174.900 0.107 0.000 1.172 12 G CA -0.377 44.764 45.100 0.067 0.000 0.854 12 G HN 0.741 nan 8.290 nan 0.000 0.485 13 A N 4.592 127.525 122.820 0.188 0.000 3.064 13 A HA 0.605 4.925 4.320 -0.000 0.000 0.339 13 A C -2.126 175.710 177.584 0.421 0.000 1.078 13 A CA -1.323 50.942 52.037 0.380 0.000 0.869 13 A CB 0.962 20.159 19.000 0.329 0.000 1.067 13 A HN 0.476 nan 8.150 nan 0.000 0.480 14 P HA 0.162 nan 4.420 nan 0.000 0.241 14 P C -0.955 176.616 177.300 0.452 0.000 1.760 14 P CA 0.400 63.693 63.100 0.321 0.000 1.081 14 P CB -0.540 31.285 31.700 0.209 0.000 1.975 15 F N 2.222 122.274 119.950 0.171 0.000 2.551 15 F HA 0.418 4.944 4.527 -0.000 0.000 0.316 15 F C 0.827 176.634 175.800 0.011 0.000 1.089 15 F CA -0.443 57.571 58.000 0.023 0.000 0.915 15 F CB 2.301 41.136 39.000 -0.275 0.000 1.186 15 F HN 0.073 nan 8.300 nan 0.000 0.456 16 S N 1.851 117.148 115.700 -0.672 0.000 2.817 16 S HA 0.165 4.635 4.470 -0.000 0.000 0.262 16 S C 0.877 175.171 174.600 -0.509 0.000 1.051 16 S CA -0.369 57.585 58.200 -0.410 0.000 1.185 16 S CB 0.001 63.083 63.200 -0.195 0.000 1.152 16 S HN 0.585 nan 8.310 nan 0.000 0.653 17 K N 2.065 121.859 120.400 -1.011 0.000 2.515 17 K HA 0.215 4.535 4.320 -0.000 0.000 0.196 17 K C 1.756 178.278 176.600 -0.129 0.000 1.038 17 K CA 0.896 56.888 56.287 -0.492 0.000 0.967 17 K CB -0.736 31.510 32.500 -0.423 0.000 0.780 17 K HN 0.555 nan 8.250 nan 0.000 0.483 18 G N -0.291 108.490 108.800 -0.031 0.000 2.744 18 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.211 18 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.211 18 G C 0.310 175.246 174.900 0.060 0.000 1.143 18 G CA 0.626 45.798 45.100 0.120 0.000 0.788 18 G HN 0.420 nan 8.290 nan 0.000 0.534 19 C N -3.460 115.843 119.300 0.005 0.000 3.288 19 C HA 0.655 5.115 4.460 -0.000 0.000 0.318 19 C C -1.632 173.346 174.990 -0.019 0.000 1.356 19 C CA -1.355 57.665 59.018 0.005 0.000 1.359 19 C CB 1.792 29.543 27.740 0.017 0.000 1.688 19 C HN 0.030 nan 8.230 nan 0.000 0.467 20 P HA -0.035 nan 4.420 nan 0.000 0.225 20 P C 0.116 177.407 177.300 -0.016 0.000 1.156 20 P CA 0.873 63.965 63.100 -0.013 0.000 0.787 20 P CB 0.209 31.907 31.700 -0.004 0.000 0.802 21 R N 0.998 121.490 120.500 -0.012 0.000 2.220 21 R HA 0.441 4.781 4.340 -0.000 0.000 0.340 21 R C 0.944 177.234 176.300 -0.017 0.000 1.076 21 R CA -0.384 55.711 56.100 -0.008 0.000 0.920 21 R CB 0.645 30.947 30.300 0.003 0.000 1.062 21 R HN 0.050 nan 8.270 nan 0.000 0.469 22 G N 0.446 109.234 108.800 -0.020 0.000 2.594 22 G HA2 0.368 4.328 3.960 -0.000 0.000 0.243 22 G HA3 0.368 4.328 3.960 -0.000 0.000 0.243 22 G C 0.824 175.717 174.900 -0.011 0.000 1.229 22 G CA 0.422 45.507 45.100 -0.026 0.000 0.843 22 G HN 0.696 nan 8.290 nan 0.000 0.578 23 G N -1.177 107.618 108.800 -0.008 0.000 2.699 23 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.198 23 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.198 23 G C 1.393 176.302 174.900 0.016 0.000 1.033 23 G CA 0.746 45.850 45.100 0.007 0.000 0.728 23 G HN 1.655 nan 8.290 nan 0.000 0.484 24 V N 1.430 121.353 119.914 0.015 0.000 2.867 24 V HA -0.010 4.109 4.120 -0.000 0.000 0.260 24 V C 2.547 178.670 176.094 0.049 0.000 1.099 24 V CA 2.455 64.774 62.300 0.033 0.000 1.122 24 V CB -0.528 31.318 31.823 0.038 0.000 0.708 24 V HN 0.686 nan 8.190 nan 0.000 0.490 25 E N 2.068 122.292 120.200 0.040 0.000 2.268 25 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 25 E C 1.729 178.373 176.600 0.073 0.000 0.995 25 E CA 1.270 57.715 56.400 0.075 0.000 0.836 25 E CB -0.405 29.331 29.700 0.061 0.000 0.763 25 E HN 0.671 nan 8.360 nan 0.000 0.491 26 K N 0.726 121.155 120.400 0.049 0.000 2.525 26 K HA 0.087 4.407 4.320 -0.000 0.000 0.192 26 K C 1.977 178.602 176.600 0.043 0.000 1.029 26 K CA 0.450 56.762 56.287 0.042 0.000 1.029 26 K CB -0.003 32.515 32.500 0.030 0.000 0.814 26 K HN 0.258 nan 8.250 nan 0.000 0.503 27 G N 3.024 111.854 108.800 0.050 0.000 2.514 27 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 27 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 27 G C -1.020 173.906 174.900 0.043 0.000 1.198 27 G CA 0.689 45.816 45.100 0.045 0.000 0.780 27 G HN 0.219 nan 8.290 nan 0.000 0.565 28 P HA -0.066 nan 4.420 nan 0.000 0.215 28 P C 2.230 179.550 177.300 0.034 0.000 1.153 28 P CA 2.103 65.231 63.100 0.047 0.000 0.853 28 P CB -0.183 31.555 31.700 0.063 0.000 0.788 29 A N -0.027 122.814 122.820 0.034 0.000 1.902 29 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 29 A C 2.337 179.933 177.584 0.021 0.000 1.181 29 A CA 2.192 54.244 52.037 0.025 0.000 0.623 29 A CB -1.649 17.366 19.000 0.026 0.000 0.818 29 A HN 0.194 nan 8.150 nan 0.000 0.443 30 A N -0.407 122.427 122.820 0.023 0.000 1.933 30 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 30 A C 2.157 179.751 177.584 0.016 0.000 1.175 30 A CA 1.498 53.547 52.037 0.020 0.000 0.628 30 A CB -0.543 18.471 19.000 0.022 0.000 0.814 30 A HN 0.480 nan 8.150 nan 0.000 0.444 31 L N -1.342 119.891 121.223 0.017 0.000 2.109 31 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 31 L C 2.853 179.728 176.870 0.009 0.000 1.086 31 L CA 1.018 55.864 54.840 0.011 0.000 0.760 31 L CB -0.423 41.642 42.059 0.010 0.000 0.910 31 L HN 0.337 nan 8.230 nan 0.000 0.437 32 R N 0.080 120.586 120.500 0.011 0.000 2.090 32 R HA -0.148 4.192 4.340 -0.000 0.000 0.228 32 R C 2.248 178.552 176.300 0.007 0.000 1.110 32 R CA 0.888 56.992 56.100 0.007 0.000 0.973 32 R CB -0.175 30.130 30.300 0.008 0.000 0.869 32 R HN 0.078 nan 8.270 nan 0.000 0.440 33 K N 1.070 121.475 120.400 0.009 0.000 2.152 33 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 33 K C 1.577 178.182 176.600 0.008 0.000 1.048 33 K CA 1.510 57.802 56.287 0.008 0.000 0.933 33 K CB -0.120 32.386 32.500 0.010 0.000 0.721 33 K HN 0.161 nan 8.250 nan 0.000 0.447 34 A N -0.730 122.096 122.820 0.009 0.000 2.259 34 A HA 0.274 4.594 4.320 -0.000 0.000 0.208 34 A C 1.181 178.769 177.584 0.007 0.000 1.201 34 A CA 0.690 52.733 52.037 0.009 0.000 0.824 34 A CB -0.610 18.397 19.000 0.011 0.000 0.838 34 A HN 0.459 nan 8.150 nan 0.000 0.485 35 G N -1.262 107.541 108.800 0.005 0.000 2.137 35 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.237 35 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.237 35 G C 0.718 175.619 174.900 0.001 0.000 1.002 35 G CA 0.538 45.640 45.100 0.003 0.000 0.702 35 G HN 0.860 nan 8.290 nan 0.000 0.515 36 L N 0.512 121.735 121.223 0.001 0.000 1.990 36 L HA -0.068 4.272 4.340 -0.000 0.000 0.213 36 L C 2.846 179.711 176.870 -0.008 0.000 1.072 36 L CA 3.053 57.892 54.840 -0.001 0.000 0.755 36 L CB -0.817 41.241 42.059 -0.001 0.000 0.889 36 L HN 0.333 nan 8.230 nan 0.000 0.432 37 V N -0.377 119.530 119.914 -0.012 0.000 2.295 37 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 37 V C 2.594 178.677 176.094 -0.019 0.000 1.049 37 V CA 1.949 64.235 62.300 -0.022 0.000 1.024 37 V CB -0.757 31.054 31.823 -0.019 0.000 0.648 37 V HN 0.441 nan 8.190 nan 0.000 0.447 38 E N 0.343 120.536 120.200 -0.010 0.000 2.077 38 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 38 E C 2.208 178.806 176.600 -0.003 0.000 0.989 38 E CA 1.233 57.629 56.400 -0.006 0.000 0.800 38 E CB -0.334 29.364 29.700 -0.003 0.000 0.746 38 E HN 0.552 nan 8.360 nan 0.000 0.452 39 K N 0.071 120.471 120.400 -0.000 0.000 2.147 39 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 39 K C 2.046 178.650 176.600 0.007 0.000 1.049 39 K CA 0.756 57.046 56.287 0.005 0.000 0.936 39 K CB -0.114 32.391 32.500 0.007 0.000 0.722 39 K HN 0.106 nan 8.250 nan 0.000 0.446 40 L N 0.929 122.149 121.223 -0.004 0.000 2.141 40 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 40 L C 1.982 178.847 176.870 -0.008 0.000 1.094 40 L CA 1.176 56.007 54.840 -0.015 0.000 0.763 40 L CB -0.147 41.867 42.059 -0.075 0.000 0.908 40 L HN 0.119 nan 8.230 nan 0.000 0.437 41 K N -0.047 120.347 120.400 -0.010 0.000 2.362 41 K HA -0.152 4.168 4.320 -0.000 0.000 0.200 41 K C 1.609 178.216 176.600 0.012 0.000 1.046 41 K CA 0.872 57.158 56.287 -0.002 0.000 0.952 41 K CB 0.022 32.517 32.500 -0.007 0.000 0.753 41 K HN 0.387 nan 8.250 nan 0.000 0.466 42 E N 0.633 120.842 120.200 0.015 0.000 2.427 42 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 42 E C 0.790 177.407 176.600 0.027 0.000 1.028 42 E CA 0.562 56.974 56.400 0.020 0.000 0.864 42 E CB 0.154 29.865 29.700 0.018 0.000 0.813 42 E HN 0.346 nan 8.360 nan 0.000 0.514 43 T N -1.103 113.478 114.554 0.044 0.000 2.810 43 T HA 0.048 4.398 4.350 -0.000 0.000 0.277 43 T C 1.078 175.806 174.700 0.046 0.000 0.973 43 T CA -0.601 61.540 62.100 0.068 0.000 0.949 43 T CB 1.140 70.105 68.868 0.161 0.000 1.075 43 T HN 0.126 nan 8.240 nan 0.000 0.537 44 E N -0.946 119.255 120.200 0.002 0.000 2.511 44 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 44 E C -0.630 175.863 176.600 -0.178 0.000 1.066 44 E CA 0.028 56.365 56.400 -0.104 0.000 0.871 44 E CB -0.370 29.229 29.700 -0.170 0.000 0.863 44 E HN 0.652 nan 8.360 nan 0.000 0.520 45 Y N 1.044 121.338 120.300 -0.009 0.000 2.403 45 Y HA 0.268 4.818 4.550 -0.000 0.000 0.323 45 Y C 0.644 176.505 175.900 -0.065 0.000 1.226 45 Y CA -1.087 56.986 58.100 -0.044 0.000 1.235 45 Y CB 0.921 39.312 38.460 -0.114 0.000 1.248 45 Y HN -0.094 nan 8.280 nan 0.000 0.489 46 N N 1.006 119.771 118.700 0.108 0.000 2.422 46 N HA 0.347 5.087 4.740 -0.000 0.000 0.266 46 N C -1.558 173.948 175.510 -0.007 0.000 1.007 46 N CA -0.106 52.963 53.050 0.032 0.000 0.941 46 N CB 1.443 39.943 38.487 0.023 0.000 1.115 46 N HN 0.247 nan 8.380 nan 0.000 0.492 47 V N 3.282 123.177 119.914 -0.032 0.000 2.459 47 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 47 V C 0.289 176.354 176.094 -0.047 0.000 1.029 47 V CA -0.732 61.526 62.300 -0.070 0.000 0.874 47 V CB 1.910 33.682 31.823 -0.085 0.000 0.985 47 V HN 0.533 nan 8.190 nan 0.000 0.438 48 R N 2.518 122.990 120.500 -0.048 0.000 2.502 48 R HA 0.358 4.698 4.340 -0.000 0.000 0.300 48 R C -1.592 174.700 176.300 -0.014 0.000 0.984 48 R CA -0.582 55.503 56.100 -0.025 0.000 0.882 48 R CB 1.679 31.972 30.300 -0.011 0.000 1.180 48 R HN 0.786 nan 8.270 nan 0.000 0.444 49 D N 2.250 122.644 120.400 -0.010 0.000 2.313 49 D HA 0.032 4.672 4.640 -0.000 0.000 0.239 49 D C 0.537 176.856 176.300 0.031 0.000 1.142 49 D CA -0.012 53.993 54.000 0.008 0.000 0.847 49 D CB 0.829 41.625 40.800 -0.007 0.000 1.082 49 D HN 0.602 nan 8.370 nan 0.000 0.480 50 H N 3.688 122.735 119.070 -0.037 0.000 2.551 50 H HA 0.147 4.703 4.556 -0.000 0.000 0.266 50 H C 0.867 176.170 175.328 -0.041 0.000 0.977 50 H CA 1.184 57.209 56.048 -0.038 0.000 1.163 50 H CB 0.184 29.924 29.762 -0.036 0.000 1.381 50 H HN 0.692 nan 8.280 nan 0.000 0.581 51 G N 0.942 109.789 108.800 0.078 0.000 2.725 51 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.220 51 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.220 51 G C -1.232 173.710 174.900 0.070 0.000 1.357 51 G CA -0.126 44.996 45.100 0.036 0.000 0.866 51 G HN 0.401 nan 8.290 nan 0.000 0.548 52 D N 0.307 120.718 120.400 0.019 0.000 2.177 52 D HA 0.548 5.188 4.640 -0.000 0.000 0.247 52 D C 0.878 177.125 176.300 -0.087 0.000 1.063 52 D CA -0.308 53.686 54.000 -0.011 0.000 0.867 52 D CB 1.316 42.110 40.800 -0.010 0.000 1.168 52 D HN 0.516 nan 8.370 nan 0.000 0.445 53 L N 1.107 122.206 121.223 -0.206 0.000 2.397 53 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 53 L C 0.648 177.124 176.870 -0.656 0.000 1.148 53 L CA -0.616 53.961 54.840 -0.439 0.000 0.825 53 L CB 0.627 42.295 42.059 -0.651 0.000 1.117 53 L HN 0.314 nan 8.230 nan 0.000 0.456 54 A N 3.895 126.429 122.820 -0.476 0.000 2.252 54 A HA 0.618 4.938 4.320 -0.000 0.000 0.309 54 A C -0.821 176.549 177.584 -0.357 0.000 1.285 54 A CA -0.370 51.472 52.037 -0.325 0.000 0.900 54 A CB -0.097 18.820 19.000 -0.140 0.000 1.157 54 A HN 0.451 nan 8.150 nan 0.000 0.536 55 F N 2.579 122.562 119.950 0.056 0.000 2.410 55 F HA 0.392 4.918 4.527 -0.000 0.000 0.349 55 F C 0.651 176.488 175.800 0.060 0.000 1.117 55 F CA -0.778 57.254 58.000 0.053 0.000 1.104 55 F CB 1.498 40.575 39.000 0.127 0.000 1.122 55 F HN 0.437 nan 8.300 nan 0.000 0.483 56 V N 0.439 120.475 119.914 0.203 0.000 2.508 56 V HA 0.208 4.328 4.120 -0.000 0.000 0.281 56 V C 0.106 176.285 176.094 0.142 0.000 1.041 56 V CA -0.740 61.636 62.300 0.125 0.000 1.016 56 V CB 0.605 32.468 31.823 0.067 0.000 0.984 56 V HN 0.565 nan 8.190 nan 0.000 0.478 57 D N 3.318 123.792 120.400 0.122 0.000 2.312 57 D HA 0.281 4.921 4.640 -0.000 0.000 0.252 57 D C -0.307 176.041 176.300 0.079 0.000 1.150 57 D CA -0.042 54.026 54.000 0.114 0.000 0.870 57 D CB 1.965 42.822 40.800 0.095 0.000 1.153 57 D HN 0.510 nan 8.370 nan 0.000 0.457 58 V N 6.987 126.947 119.914 0.077 0.000 2.387 58 V HA 0.150 4.270 4.120 -0.000 0.000 0.260 58 V C -1.587 174.539 176.094 0.055 0.000 1.054 58 V CA -1.178 61.157 62.300 0.057 0.000 0.967 58 V CB 0.683 32.537 31.823 0.052 0.000 1.036 58 V HN 0.448 nan 8.190 nan 0.000 0.481 59 P HA 0.115 nan 4.420 nan 0.000 0.271 59 P C 0.176 177.502 177.300 0.043 0.000 1.218 59 P CA -0.098 63.027 63.100 0.042 0.000 0.780 59 P CB 0.408 32.129 31.700 0.035 0.000 0.901 60 N N 0.184 118.910 118.700 0.043 0.000 2.758 60 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 60 N C -0.506 175.037 175.510 0.056 0.000 1.076 60 N CA 0.746 53.823 53.050 0.045 0.000 0.696 60 N CB -1.781 36.730 38.487 0.041 0.000 0.979 60 N HN 0.487 nan 8.380 nan 0.000 0.550 61 D N 0.244 120.681 120.400 0.061 0.000 2.551 61 D HA 0.152 4.792 4.640 -0.000 0.000 0.223 61 D C -0.465 175.886 176.300 0.084 0.000 1.144 61 D CA 0.122 54.167 54.000 0.076 0.000 1.025 61 D CB -0.194 40.654 40.800 0.080 0.000 1.085 61 D HN 0.211 nan 8.370 nan 0.000 0.506 62 S N 3.731 119.484 115.700 0.088 0.000 2.572 62 S HA 0.252 4.722 4.470 -0.000 0.000 0.279 62 S C -2.042 172.632 174.600 0.124 0.000 1.341 62 S CA -1.086 57.168 58.200 0.090 0.000 1.043 62 S CB 0.886 64.137 63.200 0.085 0.000 0.887 62 S HN 0.435 nan 8.310 nan 0.000 0.516 63 P HA 0.123 nan 4.420 nan 0.000 0.271 63 P C -0.913 176.496 177.300 0.181 0.000 1.216 63 P CA -0.311 62.872 63.100 0.139 0.000 0.776 63 P CB 0.299 32.051 31.700 0.086 0.000 0.881 64 F N 4.180 124.176 119.950 0.076 0.000 2.406 64 F HA 0.156 4.683 4.527 -0.000 0.000 0.358 64 F C 1.347 177.180 175.800 0.055 0.000 1.161 64 F CA 0.316 58.361 58.000 0.075 0.000 1.185 64 F CB -0.118 38.946 39.000 0.106 0.000 1.421 64 F HN 0.571 nan 8.300 nan 0.000 0.576 65 Q N 2.325 121.937 119.800 -0.314 0.000 1.802 65 Q HA -0.357 3.982 4.340 -0.000 0.000 0.335 65 Q C 1.115 177.056 176.000 -0.097 0.000 0.998 65 Q CA 2.323 57.959 55.803 -0.279 0.000 0.959 65 Q CB -1.430 27.049 28.738 -0.431 0.000 2.323 65 Q HN 0.686 nan 8.270 nan 0.000 0.689 66 I N 0.598 121.137 120.570 -0.053 0.000 3.339 66 I HA 0.042 4.212 4.170 -0.000 0.000 0.285 66 I C 0.555 176.702 176.117 0.050 0.000 1.201 66 I CA 0.115 61.414 61.300 -0.002 0.000 1.434 66 I CB 0.694 38.689 38.000 -0.009 0.000 1.152 66 I HN 0.088 nan 8.210 nan 0.000 0.443 67 V N 3.749 123.726 119.914 0.104 0.000 2.539 67 V HA -0.109 4.011 4.120 -0.000 0.000 0.300 67 V C 0.300 176.491 176.094 0.161 0.000 1.019 67 V CA 0.569 62.965 62.300 0.159 0.000 1.160 67 V CB -0.655 31.328 31.823 0.267 0.000 0.901 67 V HN 0.255 nan 8.190 nan 0.000 0.481 68 K N 4.510 124.985 120.400 0.124 0.000 2.118 68 K HA 0.357 4.677 4.320 -0.000 0.000 0.267 68 K C 0.682 177.364 176.600 0.137 0.000 0.991 68 K CA -0.683 55.671 56.287 0.112 0.000 0.916 68 K CB 0.442 32.985 32.500 0.072 0.000 1.041 68 K HN 0.674 nan 8.250 nan 0.000 0.455 69 N N 1.316 120.093 118.700 0.128 0.000 2.708 69 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 69 N C -1.848 173.777 175.510 0.193 0.000 1.017 69 N CA 0.507 53.640 53.050 0.139 0.000 0.742 69 N CB -0.971 37.584 38.487 0.114 0.000 0.943 69 N HN 0.575 nan 8.380 nan 0.000 0.539 70 P HA -0.203 nan 4.420 nan 0.000 0.215 70 P C 1.327 178.741 177.300 0.189 0.000 1.157 70 P CA 1.436 64.734 63.100 0.329 0.000 0.874 70 P CB 0.100 31.992 31.700 0.320 0.000 0.790 71 R N -0.152 120.409 120.500 0.102 0.000 2.075 71 R HA -0.012 4.328 4.340 -0.000 0.000 0.232 71 R C 2.772 179.059 176.300 -0.021 0.000 1.126 71 R CA 1.606 57.710 56.100 0.006 0.000 0.963 71 R CB -0.801 29.522 30.300 0.039 0.000 0.858 71 R HN 0.208 nan 8.270 nan 0.000 0.435 72 S N 0.297 116.035 115.700 0.064 0.000 2.368 72 S HA -0.087 4.382 4.470 -0.000 0.000 0.224 72 S C 2.085 176.732 174.600 0.078 0.000 1.029 72 S CA 1.142 59.409 58.200 0.111 0.000 0.988 72 S CB -0.073 63.246 63.200 0.199 0.000 0.838 72 S HN 0.065 nan 8.310 nan 0.000 0.462 73 V N 1.558 121.549 119.914 0.129 0.000 2.379 73 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 73 V C 2.617 178.521 176.094 -0.316 0.000 1.044 73 V CA 1.842 64.159 62.300 0.029 0.000 1.036 73 V CB -1.407 30.594 31.823 0.298 0.000 0.664 73 V HN 0.574 nan 8.190 nan 0.000 0.453 74 G N -0.148 108.285 108.800 -0.611 0.000 2.422 74 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 74 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 74 G C 1.611 176.322 174.900 -0.314 0.000 1.146 74 G CA 1.158 45.630 45.100 -1.047 0.000 0.769 74 G HN 0.442 nan 8.290 nan 0.000 0.547 75 K N 1.227 121.470 120.400 -0.263 0.000 2.031 75 K HA 0.211 4.531 4.320 -0.000 0.000 0.205 75 K C 2.685 179.135 176.600 -0.250 0.000 1.049 75 K CA 1.440 57.604 56.287 -0.206 0.000 0.939 75 K CB -0.788 31.645 32.500 -0.113 0.000 0.717 75 K HN 0.139 nan 8.250 nan 0.000 0.438 76 A N 1.088 123.686 122.820 -0.369 0.000 1.940 76 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 76 A C 1.959 179.283 177.584 -0.434 0.000 1.176 76 A CA 1.867 53.558 52.037 -0.578 0.000 0.631 76 A CB -0.631 17.351 19.000 -1.696 0.000 0.814 76 A HN 0.422 nan 8.150 nan 0.000 0.446 77 N N -0.722 117.761 118.700 -0.362 0.000 2.270 77 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 77 N C 1.784 177.148 175.510 -0.245 0.000 1.016 77 N CA 1.303 54.289 53.050 -0.106 0.000 0.870 77 N CB -0.162 38.422 38.487 0.163 0.000 0.979 77 N HN 0.794 nan 8.380 nan 0.000 0.431 78 E N 1.247 121.066 120.200 -0.635 0.000 2.077 78 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 78 E C 1.946 178.125 176.600 -0.703 0.000 0.989 78 E CA 0.978 56.488 56.400 -1.483 0.000 0.800 78 E CB 0.043 28.862 29.700 -1.468 0.000 0.746 78 E HN 0.303 nan 8.360 nan 0.000 0.452 79 Q N 0.116 119.693 119.800 -0.371 0.000 2.084 79 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 79 Q C 2.344 178.277 176.000 -0.112 0.000 0.978 79 Q CA 1.368 57.064 55.803 -0.178 0.000 0.844 79 Q CB -0.103 28.617 28.738 -0.030 0.000 0.898 79 Q HN 0.365 nan 8.270 nan 0.000 0.426 80 L N 0.585 121.782 121.223 -0.043 0.000 2.083 80 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 80 L C 2.174 179.023 176.870 -0.035 0.000 1.083 80 L CA 2.133 56.977 54.840 0.008 0.000 0.752 80 L CB -0.820 41.285 42.059 0.075 0.000 0.899 80 L HN 0.238 nan 8.230 nan 0.000 0.433 81 A N -0.384 122.385 122.820 -0.084 0.000 1.933 81 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 81 A C 2.465 180.012 177.584 -0.062 0.000 1.175 81 A CA 1.824 53.840 52.037 -0.035 0.000 0.628 81 A CB -1.146 17.817 19.000 -0.061 0.000 0.814 81 A HN 0.589 nan 8.150 nan 0.000 0.444 82 A N -0.485 122.253 122.820 -0.136 0.000 1.877 82 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 82 A C 2.240 179.783 177.584 -0.069 0.000 1.186 82 A CA 1.862 53.839 52.037 -0.101 0.000 0.620 82 A CB -1.029 17.894 19.000 -0.129 0.000 0.822 82 A HN 0.420 nan 8.150 nan 0.000 0.443 83 V N -0.329 119.533 119.914 -0.087 0.000 2.295 83 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 83 V C 2.563 178.597 176.094 -0.100 0.000 1.049 83 V CA 2.044 64.273 62.300 -0.119 0.000 1.024 83 V CB -0.921 30.775 31.823 -0.211 0.000 0.648 83 V HN 0.362 nan 8.190 nan 0.000 0.447 84 V N 0.324 120.203 119.914 -0.058 0.000 2.343 84 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 84 V C 2.727 178.826 176.094 0.007 0.000 1.051 84 V CA 1.945 64.235 62.300 -0.017 0.000 1.036 84 V CB -1.161 30.690 31.823 0.047 0.000 0.654 84 V HN 0.560 nan 8.190 nan 0.000 0.451 85 A N -0.197 122.635 122.820 0.020 0.000 1.908 85 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 85 A C 2.177 179.765 177.584 0.007 0.000 1.181 85 A CA 2.156 54.211 52.037 0.030 0.000 0.627 85 A CB -0.501 18.515 19.000 0.027 0.000 0.818 85 A HN 0.550 nan 8.150 nan 0.000 0.445 86 E N -0.120 120.075 120.200 -0.008 0.000 2.031 86 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 86 E C 2.292 178.891 176.600 -0.000 0.000 0.994 86 E CA 2.429 58.826 56.400 -0.005 0.000 0.800 86 E CB -0.545 29.151 29.700 -0.007 0.000 0.752 86 E HN 0.696 nan 8.360 nan 0.000 0.447 87 T N -1.454 113.094 114.554 -0.011 0.000 2.821 87 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 87 T C 1.794 176.496 174.700 0.004 0.000 1.046 87 T CA 1.023 63.121 62.100 -0.004 0.000 1.139 87 T CB -0.223 68.630 68.868 -0.025 0.000 0.871 87 T HN 0.024 nan 8.240 nan 0.000 0.454 88 Q N 1.148 120.951 119.800 0.004 0.000 2.124 88 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 88 Q C 2.299 178.317 176.000 0.030 0.000 0.977 88 Q CA 1.645 57.468 55.803 0.034 0.000 0.850 88 Q CB -0.381 28.391 28.738 0.056 0.000 0.901 88 Q HN 0.672 nan 8.270 nan 0.000 0.429 89 K N 0.784 121.186 120.400 0.003 0.000 2.063 89 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 89 K C 1.293 177.898 176.600 0.008 0.000 1.048 89 K CA 1.197 57.478 56.287 -0.010 0.000 0.928 89 K CB 0.091 32.586 32.500 -0.009 0.000 0.713 89 K HN 0.098 nan 8.250 nan 0.000 0.442 90 N N 0.059 118.769 118.700 0.017 0.000 2.515 90 N HA 0.004 4.744 4.740 -0.000 0.000 0.191 90 N C 0.388 175.919 175.510 0.035 0.000 1.182 90 N CA 1.118 54.181 53.050 0.022 0.000 0.879 90 N CB 0.618 39.117 38.487 0.019 0.000 0.984 90 N HN 0.469 nan 8.380 nan 0.000 0.453 91 G N 1.130 109.962 108.800 0.052 0.000 2.176 91 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.252 91 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.252 91 G C 0.287 175.229 174.900 0.069 0.000 1.024 91 G CA 0.866 46.015 45.100 0.080 0.000 0.755 91 G HN 0.532 nan 8.290 nan 0.000 0.507 92 T N -1.859 112.723 114.554 0.048 0.000 2.952 92 T HA 0.749 5.099 4.350 -0.000 0.000 0.286 92 T C 0.410 175.114 174.700 0.007 0.000 1.024 92 T CA -1.051 61.064 62.100 0.026 0.000 1.029 92 T CB 1.938 70.810 68.868 0.006 0.000 1.094 92 T HN 0.503 nan 8.240 nan 0.000 0.515 93 I N 3.258 123.819 120.570 -0.014 0.000 2.352 93 I HA 0.249 4.418 4.170 -0.000 0.000 0.290 93 I C 0.847 176.928 176.117 -0.060 0.000 1.036 93 I CA -0.579 60.703 61.300 -0.029 0.000 1.336 93 I CB 1.281 39.290 38.000 0.015 0.000 1.407 93 I HN 0.839 nan 8.210 nan 0.000 0.497 94 S N 6.101 121.754 115.700 -0.080 0.000 2.537 94 S HA 0.579 5.049 4.470 -0.000 0.000 0.275 94 S C -0.452 174.131 174.600 -0.028 0.000 1.272 94 S CA -0.717 57.444 58.200 -0.064 0.000 1.050 94 S CB 1.646 64.804 63.200 -0.071 0.000 0.961 94 S HN 0.335 nan 8.310 nan 0.000 0.496 95 V N 3.803 123.710 119.914 -0.012 0.000 2.380 95 V HA 0.326 4.446 4.120 -0.000 0.000 0.286 95 V C -0.483 175.624 176.094 0.021 0.000 1.015 95 V CA -0.745 61.570 62.300 0.025 0.000 0.834 95 V CB 1.468 33.316 31.823 0.041 0.000 1.009 95 V HN 0.860 nan 8.190 nan 0.000 0.428 96 V N 6.599 126.536 119.914 0.038 0.000 2.383 96 V HA 0.413 4.533 4.120 -0.000 0.000 0.275 96 V C 0.038 176.164 176.094 0.054 0.000 1.036 96 V CA -0.391 61.943 62.300 0.056 0.000 0.889 96 V CB 1.528 33.408 31.823 0.095 0.000 0.985 96 V HN 0.621 nan 8.190 nan 0.000 0.459 97 L N 5.230 126.486 121.223 0.056 0.000 2.265 97 L HA 0.575 4.915 4.340 -0.000 0.000 0.289 97 L C 1.001 177.917 176.870 0.076 0.000 1.033 97 L CA -0.186 54.685 54.840 0.051 0.000 0.814 97 L CB 1.070 43.155 42.059 0.043 0.000 1.203 97 L HN 0.753 nan 8.230 nan 0.000 0.423 98 G N 1.733 110.569 108.800 0.060 0.000 2.599 98 G HA2 0.531 4.490 3.960 -0.000 0.000 0.264 98 G HA3 0.531 4.490 3.960 -0.000 0.000 0.264 98 G C 0.192 175.148 174.900 0.094 0.000 1.200 98 G CA 0.214 45.362 45.100 0.081 0.000 0.896 98 G HN 0.701 nan 8.290 nan 0.000 0.536 99 G N -0.675 108.202 108.800 0.128 0.000 3.247 99 G HA2 0.497 4.456 3.960 -0.000 0.000 0.163 99 G HA3 0.497 4.456 3.960 -0.000 0.000 0.163 99 G C -0.451 174.520 174.900 0.119 0.000 1.206 99 G CA 0.133 45.311 45.100 0.130 0.000 0.918 99 G HN 0.835 nan 8.290 nan 0.000 0.625 100 D N -2.474 118.013 120.400 0.145 0.000 2.358 100 D HA 0.116 4.756 4.640 -0.000 0.000 0.244 100 D C 0.808 177.243 176.300 0.225 0.000 1.163 100 D CA -0.321 53.773 54.000 0.157 0.000 0.945 100 D CB 0.790 41.673 40.800 0.139 0.000 1.152 100 D HN 0.515 nan 8.370 nan 0.000 0.451 101 H N -0.862 118.292 119.070 0.140 0.000 2.560 101 H HA -0.104 4.452 4.556 -0.000 0.000 0.283 101 H C 1.570 177.017 175.328 0.198 0.000 1.028 101 H CA 0.634 56.776 56.048 0.158 0.000 1.221 101 H CB 0.363 30.241 29.762 0.193 0.000 1.363 101 H HN 0.510 nan 8.280 nan 0.000 0.594 102 S N -0.303 115.577 115.700 0.300 0.000 2.447 102 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 102 S C 1.857 176.566 174.600 0.183 0.000 1.006 102 S CA 0.536 58.864 58.200 0.213 0.000 0.957 102 S CB -0.070 63.247 63.200 0.196 0.000 0.773 102 S HN 0.302 nan 8.310 nan 0.000 0.507 103 M N 1.589 121.307 119.600 0.196 0.000 2.632 103 M HA 0.253 4.733 4.480 -0.000 0.000 0.256 103 M C 2.208 178.622 176.300 0.189 0.000 1.080 103 M CA 0.504 55.880 55.300 0.127 0.000 1.084 103 M CB -1.836 30.835 32.600 0.117 0.000 1.439 103 M HN 0.573 nan 8.290 nan 0.000 0.509 104 A N 0.150 123.130 122.820 0.267 0.000 2.066 104 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 104 A C 2.236 179.956 177.584 0.227 0.000 1.157 104 A CA 0.768 52.973 52.037 0.280 0.000 0.670 104 A CB -0.591 18.615 19.000 0.344 0.000 0.804 104 A HN 0.441 nan 8.150 nan 0.000 0.453 105 I N -0.375 120.317 120.570 0.202 0.000 2.142 105 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 105 I C 2.722 178.987 176.117 0.247 0.000 1.078 105 I CA 1.382 62.790 61.300 0.181 0.000 1.343 105 I CB -0.611 37.465 38.000 0.127 0.000 1.046 105 I HN 0.389 nan 8.210 nan 0.000 0.405 106 G N -0.638 108.323 108.800 0.267 0.000 2.408 106 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 106 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 106 G C 1.767 176.791 174.900 0.206 0.000 1.150 106 G CA 0.949 46.220 45.100 0.284 0.000 0.776 106 G HN 0.384 nan 8.290 nan 0.000 0.542 107 S N 0.270 116.083 115.700 0.188 0.000 2.348 107 S HA -0.062 4.408 4.470 -0.000 0.000 0.221 107 S C 2.401 177.124 174.600 0.206 0.000 1.033 107 S CA 1.190 59.518 58.200 0.214 0.000 1.010 107 S CB -0.285 63.075 63.200 0.267 0.000 0.891 107 S HN 0.346 nan 8.310 nan 0.000 0.442 108 I N 0.931 121.542 120.570 0.068 0.000 2.353 108 I HA -0.088 4.081 4.170 -0.000 0.000 0.248 108 I C 2.571 178.736 176.117 0.081 0.000 1.119 108 I CA 0.877 62.126 61.300 -0.085 0.000 1.417 108 I CB -0.466 37.441 38.000 -0.156 0.000 1.078 108 I HN 0.295 nan 8.210 nan 0.000 0.421 109 S N 0.980 116.773 115.700 0.155 0.000 2.356 109 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 109 S C 2.138 176.863 174.600 0.208 0.000 1.032 109 S CA 1.518 59.839 58.200 0.201 0.000 1.005 109 S CB -0.715 62.691 63.200 0.343 0.000 0.867 109 S HN 0.622 nan 8.310 nan 0.000 0.449 110 G N 0.271 109.197 108.800 0.210 0.000 2.408 110 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 110 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 110 G C 1.137 176.166 174.900 0.214 0.000 1.150 110 G CA 0.971 46.171 45.100 0.168 0.000 0.776 110 G HN 0.668 nan 8.290 nan 0.000 0.542 111 H N 0.511 119.662 119.070 0.135 0.000 2.353 111 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 111 H C 2.752 178.176 175.328 0.160 0.000 1.090 111 H CA 0.896 57.052 56.048 0.181 0.000 1.327 111 H CB 0.106 30.027 29.762 0.265 0.000 1.383 111 H HN 0.347 nan 8.280 nan 0.000 0.508 112 A N 0.856 123.789 122.820 0.187 0.000 2.067 112 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 112 A C 2.331 179.969 177.584 0.091 0.000 1.158 112 A CA 0.884 52.970 52.037 0.083 0.000 0.661 112 A CB -0.337 18.687 19.000 0.041 0.000 0.801 112 A HN 0.446 nan 8.150 nan 0.000 0.452 113 R N -0.886 119.678 120.500 0.107 0.000 2.115 113 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 113 R C 1.722 178.037 176.300 0.025 0.000 1.111 113 R CA 1.501 57.642 56.100 0.069 0.000 0.976 113 R CB -0.216 30.129 30.300 0.075 0.000 0.870 113 R HN 0.425 nan 8.270 nan 0.000 0.445 114 V N -1.039 118.883 119.914 0.014 0.000 2.685 114 V HA -0.053 4.067 4.120 -0.000 0.000 0.244 114 V C 0.140 176.047 176.094 -0.312 0.000 1.054 114 V CA 1.028 63.237 62.300 -0.150 0.000 1.076 114 V CB -0.150 31.556 31.823 -0.194 0.000 0.725 114 V HN 0.278 nan 8.190 nan 0.000 0.467 115 H N 0.765 119.913 119.070 0.129 0.000 2.423 115 H HA 0.259 4.815 4.556 -0.000 0.000 0.237 115 H C -1.798 173.538 175.328 0.013 0.000 1.391 115 H CA -1.548 54.547 56.048 0.079 0.000 1.453 115 H CB 1.119 30.954 29.762 0.122 0.000 1.484 115 H HN 0.143 nan 8.280 nan 0.000 0.505 116 P HA -0.176 nan 4.420 nan 0.000 0.221 116 P C 0.649 177.970 177.300 0.034 0.000 1.145 116 P CA 1.154 64.282 63.100 0.046 0.000 0.795 116 P CB 0.479 32.198 31.700 0.033 0.000 0.775 117 D N -0.141 120.290 120.400 0.051 0.000 2.325 117 D HA 0.028 4.668 4.640 -0.000 0.000 0.225 117 D C 0.898 177.203 176.300 0.009 0.000 1.096 117 D CA -0.328 53.688 54.000 0.026 0.000 0.844 117 D CB -0.933 39.886 40.800 0.031 0.000 0.925 117 D HN 0.115 nan 8.370 nan 0.000 0.513 118 L N -0.638 120.580 121.223 -0.008 0.000 2.482 118 L HA 0.568 4.908 4.340 -0.000 0.000 0.273 118 L C 0.004 176.860 176.870 -0.023 0.000 1.228 118 L CA -1.141 53.667 54.840 -0.052 0.000 0.827 118 L CB 0.043 41.982 42.059 -0.202 0.000 1.099 118 L HN 0.011 nan 8.230 nan 0.000 0.494 119 A N 1.895 124.721 122.820 0.010 0.000 2.380 119 A HA 0.836 5.156 4.320 -0.000 0.000 0.315 119 A C -0.821 176.822 177.584 0.099 0.000 1.101 119 A CA -0.665 51.401 52.037 0.049 0.000 0.771 119 A CB 1.634 20.672 19.000 0.065 0.000 1.287 119 A HN 0.672 nan 8.150 nan 0.000 0.436 120 V N 2.371 122.353 119.914 0.112 0.000 2.459 120 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 120 V C -0.440 175.759 176.094 0.176 0.000 1.029 120 V CA -0.171 62.233 62.300 0.173 0.000 0.874 120 V CB 1.360 33.283 31.823 0.167 0.000 0.985 120 V HN 0.705 nan 8.190 nan 0.000 0.438 121 I N 4.495 125.189 120.570 0.207 0.000 2.354 121 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 121 I C -0.734 175.502 176.117 0.199 0.000 1.007 121 I CA -0.200 61.204 61.300 0.173 0.000 1.167 121 I CB 1.116 39.203 38.000 0.146 0.000 1.320 121 I HN 0.640 nan 8.210 nan 0.000 0.458 122 W N 8.181 129.457 121.300 -0.040 0.000 2.278 122 W HA 0.478 5.138 4.660 -0.000 0.000 0.317 122 W C -1.458 175.071 176.519 0.016 0.000 1.030 122 W CA -0.527 56.813 57.345 -0.008 0.000 1.334 122 W CB 1.544 30.912 29.460 -0.154 0.000 1.215 122 W HN 0.083 nan 8.180 nan 0.000 0.405 123 V N 7.067 126.884 119.914 -0.161 0.000 2.333 123 V HA 0.298 4.418 4.120 -0.000 0.000 0.274 123 V C -0.184 175.766 176.094 -0.240 0.000 1.028 123 V CA 0.014 62.118 62.300 -0.326 0.000 0.851 123 V CB 1.103 32.314 31.823 -1.019 0.000 1.000 123 V HN 0.455 nan 8.190 nan 0.000 0.456 124 D N 3.097 123.536 120.400 0.065 0.000 2.648 124 D HA 0.475 5.115 4.640 -0.000 0.000 0.244 124 D C 0.393 176.752 176.300 0.098 0.000 1.244 124 D CA -0.007 54.097 54.000 0.173 0.000 0.772 124 D CB 2.546 43.658 40.800 0.519 0.000 1.379 124 D HN 0.390 nan 8.370 nan 0.000 0.428 125 A N 1.155 123.943 122.820 -0.054 0.000 2.123 125 A HA 0.121 4.441 4.320 -0.000 0.000 0.214 125 A C 0.251 177.569 177.584 -0.445 0.000 1.152 125 A CA 1.015 52.879 52.037 -0.288 0.000 0.728 125 A CB -0.332 18.397 19.000 -0.452 0.000 0.814 125 A HN 0.539 nan 8.150 nan 0.000 0.464 126 H N -2.387 116.766 119.070 0.138 0.000 2.621 126 H HA 0.418 4.973 4.556 -0.000 0.000 0.360 126 H C 1.239 176.597 175.328 0.051 0.000 1.163 126 H CA 0.054 56.151 56.048 0.082 0.000 1.194 126 H CB 1.326 31.162 29.762 0.124 0.000 1.649 126 H HN 0.117 nan 8.280 nan 0.000 0.532 127 T N -2.634 111.884 114.554 -0.060 0.000 3.043 127 T HA -0.037 4.313 4.350 -0.000 0.000 0.263 127 T C 0.208 174.827 174.700 -0.135 0.000 1.094 127 T CA 0.428 62.279 62.100 -0.416 0.000 1.127 127 T CB -0.212 68.280 68.868 -0.628 0.000 0.905 127 T HN 0.683 nan 8.240 nan 0.000 0.490 128 D N 0.299 120.714 120.400 0.024 0.000 2.751 128 D HA -0.148 4.492 4.640 -0.000 0.000 0.233 128 D C 0.037 176.282 176.300 -0.091 0.000 1.149 128 D CA 0.409 54.426 54.000 0.028 0.000 0.682 128 D CB -1.658 39.241 40.800 0.164 0.000 1.068 128 D HN 0.603 nan 8.370 nan 0.000 0.429 129 I N -0.744 119.759 120.570 -0.111 0.000 3.762 129 I HA 0.029 4.199 4.170 -0.000 0.000 0.333 129 I C 0.143 176.191 176.117 -0.115 0.000 1.566 129 I CA -0.301 60.925 61.300 -0.124 0.000 1.129 129 I CB 0.102 38.028 38.000 -0.123 0.000 1.218 129 I HN -0.121 nan 8.210 nan 0.000 0.456 130 N N 1.973 120.616 118.700 -0.095 0.000 2.518 130 N HA 0.108 4.848 4.740 -0.000 0.000 0.266 130 N C 0.191 175.592 175.510 -0.183 0.000 1.196 130 N CA 0.417 53.405 53.050 -0.103 0.000 0.947 130 N CB 1.126 39.572 38.487 -0.068 0.000 1.098 130 N HN 0.285 nan 8.380 nan 0.000 0.450 131 T N -0.909 113.510 114.554 -0.226 0.000 2.912 131 T HA 0.361 4.711 4.350 -0.000 0.000 0.280 131 T C -1.864 172.634 174.700 -0.337 0.000 0.989 131 T CA -1.682 60.149 62.100 -0.448 0.000 0.995 131 T CB 1.594 70.248 68.868 -0.357 0.000 1.077 131 T HN 0.136 nan 8.240 nan 0.000 0.531 132 P HA 0.064 nan 4.420 nan 0.000 0.221 132 P C 1.300 178.563 177.300 -0.061 0.000 1.145 132 P CA 0.792 63.801 63.100 -0.151 0.000 0.795 132 P CB -0.045 31.618 31.700 -0.061 0.000 0.775 133 L N -1.708 119.472 121.223 -0.072 0.000 2.307 133 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 133 L C 2.139 178.980 176.870 -0.047 0.000 1.099 133 L CA 1.667 56.486 54.840 -0.035 0.000 0.816 133 L CB -1.108 40.947 42.059 -0.007 0.000 0.952 133 L HN 0.099 nan 8.230 nan 0.000 0.455 134 T N -4.360 110.156 114.554 -0.064 0.000 3.065 134 T HA 0.019 4.369 4.350 -0.000 0.000 0.252 134 T C 0.954 175.626 174.700 -0.047 0.000 1.099 134 T CA -0.001 62.068 62.100 -0.053 0.000 1.063 134 T CB -0.646 68.193 68.868 -0.048 0.000 0.948 134 T HN 0.210 nan 8.240 nan 0.000 0.506 135 T N 1.585 116.109 114.554 -0.050 0.000 2.940 135 T HA 0.237 4.587 4.350 -0.000 0.000 0.309 135 T C 1.035 175.720 174.700 -0.026 0.000 1.056 135 T CA -0.345 61.734 62.100 -0.035 0.000 1.137 135 T CB 1.140 69.993 68.868 -0.025 0.000 0.976 135 T HN 0.137 nan 8.240 nan 0.000 0.547 136 S N 1.271 116.958 115.700 -0.021 0.000 2.478 136 S HA 0.130 4.600 4.470 -0.000 0.000 0.222 136 S C 1.111 175.704 174.600 -0.012 0.000 1.008 136 S CA -0.013 58.176 58.200 -0.018 0.000 0.928 136 S CB 0.017 63.207 63.200 -0.016 0.000 0.781 136 S HN 0.961 nan 8.310 nan 0.000 0.518 137 S N -0.167 115.528 115.700 -0.009 0.000 2.568 137 S HA 0.671 5.140 4.470 -0.000 0.000 0.293 137 S C 0.633 175.237 174.600 0.007 0.000 1.089 137 S CA -0.509 57.690 58.200 -0.001 0.000 0.945 137 S CB 1.615 64.814 63.200 -0.002 0.000 1.077 137 S HN 0.132 nan 8.310 nan 0.000 0.485 138 G N 0.937 109.749 108.800 0.019 0.000 3.124 138 G HA2 0.078 4.038 3.960 -0.000 0.000 0.212 138 G HA3 0.078 4.038 3.960 -0.000 0.000 0.212 138 G C 0.010 174.940 174.900 0.050 0.000 1.181 138 G CA -0.512 44.611 45.100 0.038 0.000 0.803 138 G HN 0.682 nan 8.290 nan 0.000 0.529 139 N N 0.918 119.639 118.700 0.034 0.000 2.434 139 N HA 0.058 4.798 4.740 -0.000 0.000 0.268 139 N C 1.224 176.765 175.510 0.053 0.000 1.256 139 N CA -0.006 53.068 53.050 0.041 0.000 0.914 139 N CB 1.669 40.170 38.487 0.023 0.000 1.088 139 N HN 0.071 nan 8.380 nan 0.000 0.478 140 L N 1.540 122.809 121.223 0.076 0.000 2.376 140 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 140 L C 2.111 179.034 176.870 0.088 0.000 1.133 140 L CA 0.512 55.397 54.840 0.074 0.000 0.816 140 L CB -0.127 41.984 42.059 0.085 0.000 0.933 140 L HN 0.582 nan 8.230 nan 0.000 0.449 141 A N -0.099 122.785 122.820 0.107 0.000 2.121 141 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 141 A C 2.057 179.721 177.584 0.134 0.000 1.154 141 A CA 1.371 53.497 52.037 0.148 0.000 0.679 141 A CB -0.637 18.449 19.000 0.145 0.000 0.795 141 A HN 0.413 nan 8.150 nan 0.000 0.458 142 G N -1.591 107.253 108.800 0.073 0.000 3.284 142 G HA2 0.308 4.268 3.960 -0.000 0.000 0.236 142 G HA3 0.308 4.268 3.960 -0.000 0.000 0.236 142 G C 0.826 175.745 174.900 0.031 0.000 1.158 142 G CA 0.176 45.302 45.100 0.043 0.000 0.774 142 G HN 0.580 nan 8.290 nan 0.000 0.545 143 Q N -0.702 119.132 119.800 0.057 0.000 2.140 143 Q HA 0.085 4.424 4.340 -0.000 0.000 0.227 143 Q C -1.329 174.753 176.000 0.137 0.000 0.798 143 Q CA -0.769 55.072 55.803 0.063 0.000 0.987 143 Q CB 0.931 29.741 28.738 0.119 0.000 1.161 143 Q HN 0.201 nan 8.270 nan 0.000 0.480 144 P HA -0.251 nan 4.420 nan 0.000 0.216 144 P C 1.419 178.769 177.300 0.083 0.000 1.167 144 P CA 1.440 64.611 63.100 0.118 0.000 0.914 144 P CB 0.044 31.860 31.700 0.195 0.000 0.793 145 V N -0.389 119.451 119.914 -0.123 0.000 2.594 145 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 145 V C 2.477 178.520 176.094 -0.086 0.000 1.069 145 V CA 2.018 64.191 62.300 -0.212 0.000 1.082 145 V CB -1.872 29.686 31.823 -0.442 0.000 0.680 145 V HN 0.135 nan 8.190 nan 0.000 0.469 146 A N -0.221 122.555 122.820 -0.072 0.000 1.933 146 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 146 A C 1.949 179.467 177.584 -0.109 0.000 1.175 146 A CA 1.731 53.674 52.037 -0.157 0.000 0.628 146 A CB -0.665 18.099 19.000 -0.393 0.000 0.814 146 A HN 0.500 nan 8.150 nan 0.000 0.444 147 F N -0.461 119.432 119.950 -0.095 0.000 2.558 147 F HA 0.092 4.619 4.527 -0.000 0.000 0.298 147 F C 1.770 177.548 175.800 -0.036 0.000 1.119 147 F CA 0.742 58.723 58.000 -0.032 0.000 1.451 147 F CB -0.147 38.769 39.000 -0.140 0.000 1.091 147 F HN 0.088 nan 8.300 nan 0.000 0.563 148 L N -0.925 120.367 121.223 0.115 0.000 2.463 148 L HA 0.114 4.454 4.340 -0.000 0.000 0.219 148 L C 0.574 177.446 176.870 0.003 0.000 1.088 148 L CA 0.065 54.933 54.840 0.047 0.000 0.849 148 L CB -0.053 42.025 42.059 0.032 0.000 1.012 148 L HN -0.067 nan 8.230 nan 0.000 0.468 149 L N 0.766 121.982 121.223 -0.013 0.000 2.367 149 L HA 0.072 4.412 4.340 -0.000 0.000 0.275 149 L C 1.243 178.096 176.870 -0.029 0.000 1.129 149 L CA 0.049 54.872 54.840 -0.028 0.000 0.839 149 L CB 1.253 43.288 42.059 -0.039 0.000 1.133 149 L HN 0.103 nan 8.230 nan 0.000 0.453 150 K N 1.831 122.213 120.400 -0.030 0.000 2.057 150 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 150 K C 1.343 177.916 176.600 -0.044 0.000 1.049 150 K CA 1.413 57.678 56.287 -0.037 0.000 0.931 150 K CB 0.121 32.604 32.500 -0.029 0.000 0.714 150 K HN 0.518 nan 8.250 nan 0.000 0.440 151 E N 0.343 120.520 120.200 -0.038 0.000 2.472 151 E HA -0.109 4.241 4.350 -0.000 0.000 0.200 151 E C 0.681 177.256 176.600 -0.042 0.000 1.046 151 E CA 0.551 56.927 56.400 -0.040 0.000 0.871 151 E CB 0.142 29.820 29.700 -0.036 0.000 0.806 151 E HN 0.039 nan 8.360 nan 0.000 0.533 152 L N -0.065 121.134 121.223 -0.041 0.000 2.728 152 L HA 0.184 4.524 4.340 -0.000 0.000 0.238 152 L C 0.167 176.974 176.870 -0.104 0.000 1.143 152 L CA -0.049 54.777 54.840 -0.024 0.000 0.937 152 L CB 0.057 42.135 42.059 0.031 0.000 1.225 152 L HN -0.190 nan 8.230 nan 0.000 0.507 153 K N 0.203 120.519 120.400 -0.140 0.000 2.416 153 K HA 0.403 4.723 4.320 -0.000 0.000 0.283 153 K C 1.313 177.766 176.600 -0.245 0.000 1.037 153 K CA 1.011 57.163 56.287 -0.225 0.000 0.995 153 K CB 0.105 32.519 32.500 -0.144 0.000 0.938 153 K HN 0.227 nan 8.250 nan 0.000 0.475 154 G N 3.892 112.469 108.800 -0.372 0.000 2.162 154 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 154 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 154 G C 0.554 175.323 174.900 -0.217 0.000 0.976 154 G CA 0.459 45.395 45.100 -0.274 0.000 0.655 154 G HN 0.613 nan 8.290 nan 0.000 0.533 155 K N -0.549 119.713 120.400 -0.231 0.000 2.404 155 K HA 0.331 4.651 4.320 -0.000 0.000 0.194 155 K C 0.474 177.088 176.600 0.024 0.000 1.023 155 K CA 0.669 56.917 56.287 -0.065 0.000 1.094 155 K CB 0.052 32.556 32.500 0.007 0.000 0.841 155 K HN 0.818 nan 8.250 nan 0.000 0.523 156 F N 0.009 119.899 119.950 -0.100 0.000 2.641 156 F HA 0.508 5.034 4.527 -0.000 0.000 0.308 156 F C -2.903 172.859 175.800 -0.064 0.000 1.105 156 F CA -2.994 54.951 58.000 -0.092 0.000 0.964 156 F CB 0.448 39.353 39.000 -0.158 0.000 1.294 156 F HN -0.246 nan 8.300 nan 0.000 0.442 157 P HA 0.029 nan 4.420 nan 0.000 0.266 157 P C -0.728 176.642 177.300 0.115 0.000 1.193 157 P CA 0.051 63.249 63.100 0.163 0.000 0.770 157 P CB 0.770 32.672 31.700 0.337 0.000 0.836 158 D N 0.981 121.380 120.400 -0.001 0.000 2.425 158 D HA 0.108 4.748 4.640 -0.000 0.000 0.247 158 D C 0.140 176.298 176.300 -0.238 0.000 1.147 158 D CA 0.184 54.142 54.000 -0.071 0.000 0.879 158 D CB 0.836 41.600 40.800 -0.059 0.000 1.179 158 D HN 0.036 nan 8.370 nan 0.000 0.456 159 V N 4.168 123.976 119.914 -0.177 0.000 2.481 159 V HA 0.226 4.346 4.120 -0.000 0.000 0.286 159 V C -2.076 173.964 176.094 -0.090 0.000 1.042 159 V CA -1.817 60.255 62.300 -0.380 0.000 0.928 159 V CB 1.456 33.264 31.823 -0.026 0.000 0.986 159 V HN 0.373 nan 8.190 nan 0.000 0.462 160 P HA 0.236 nan 4.420 nan 0.000 0.262 160 P C 0.887 178.237 177.300 0.083 0.000 1.199 160 P CA 1.354 64.442 63.100 -0.021 0.000 0.763 160 P CB 0.404 32.103 31.700 -0.001 0.000 0.790 161 G N 2.055 110.872 108.800 0.030 0.000 2.195 161 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.224 161 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.224 161 G C 0.379 175.123 174.900 -0.260 0.000 0.990 161 G CA -0.430 44.604 45.100 -0.110 0.000 0.639 161 G HN 0.445 nan 8.290 nan 0.000 0.514 162 F N 1.838 121.781 119.950 -0.012 0.000 2.698 162 F HA 0.286 4.813 4.527 -0.000 0.000 0.304 162 F C 2.161 177.780 175.800 -0.302 0.000 1.108 162 F CA 0.656 58.517 58.000 -0.232 0.000 1.263 162 F CB 0.756 39.693 39.000 -0.105 0.000 1.013 162 F HN 0.227 nan 8.300 nan 0.000 0.532 163 S N 0.452 116.163 115.700 0.019 0.000 2.447 163 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 163 S C 1.801 176.414 174.600 0.023 0.000 1.006 163 S CA 0.748 58.960 58.200 0.021 0.000 0.957 163 S CB -0.849 62.388 63.200 0.063 0.000 0.773 163 S HN 0.692 nan 8.310 nan 0.000 0.507 164 W N 1.806 123.134 121.300 0.047 0.000 2.678 164 W HA 0.318 4.978 4.660 -0.000 0.000 0.256 164 W C -0.276 176.278 176.519 0.059 0.000 1.280 164 W CA -0.424 56.940 57.345 0.031 0.000 1.345 164 W CB -0.908 28.550 29.460 -0.003 0.000 1.118 164 W HN -0.021 nan 8.180 nan 0.000 0.629 165 V N 3.290 122.767 119.914 -0.728 0.000 2.637 165 V HA 0.132 4.251 4.120 -0.000 0.000 0.296 165 V C 0.276 176.259 176.094 -0.185 0.000 1.046 165 V CA 0.719 62.621 62.300 -0.663 0.000 1.066 165 V CB 0.956 32.354 31.823 -0.708 0.000 0.968 165 V HN -0.018 nan 8.190 nan 0.000 0.483 166 T N 6.692 121.203 114.554 -0.072 0.000 2.847 166 T HA 0.357 4.707 4.350 -0.000 0.000 0.291 166 T C -2.579 172.115 174.700 -0.009 0.000 0.998 166 T CA -1.168 60.922 62.100 -0.017 0.000 0.967 166 T CB 1.521 70.407 68.868 0.031 0.000 0.954 166 T HN 0.434 nan 8.240 nan 0.000 0.441 167 P HA 0.151 nan 4.420 nan 0.000 0.255 167 P C 0.198 177.496 177.300 -0.002 0.000 1.173 167 P CA 0.098 63.191 63.100 -0.012 0.000 0.780 167 P CB 0.376 32.057 31.700 -0.031 0.000 0.758 168 A N 5.367 128.192 122.820 0.008 0.000 2.014 168 A HA 0.109 4.429 4.320 -0.000 0.000 0.210 168 A C 0.970 178.553 177.584 -0.001 0.000 1.188 168 A CA 0.699 52.743 52.037 0.011 0.000 0.731 168 A CB -0.212 18.804 19.000 0.026 0.000 0.858 168 A HN 0.574 nan 8.150 nan 0.000 0.464 169 I N -0.926 119.639 120.570 -0.008 0.000 2.693 169 I HA 0.658 4.828 4.170 -0.000 0.000 0.303 169 I C -0.220 175.886 176.117 -0.019 0.000 1.025 169 I CA -0.680 60.611 61.300 -0.014 0.000 1.086 169 I CB 1.367 39.356 38.000 -0.018 0.000 1.268 169 I HN 0.140 nan 8.210 nan 0.000 0.440 170 S N 3.533 119.223 115.700 -0.016 0.000 2.745 170 S HA 0.704 5.174 4.470 -0.000 0.000 0.292 170 S C 1.177 175.771 174.600 -0.010 0.000 1.133 170 S CA -0.156 58.035 58.200 -0.016 0.000 0.998 170 S CB 1.431 64.622 63.200 -0.015 0.000 1.087 170 S HN 1.093 nan 8.310 nan 0.000 0.551 171 A N 0.751 123.567 122.820 -0.006 0.000 2.024 171 A HA -0.062 4.257 4.320 -0.000 0.000 0.220 171 A C 1.837 179.456 177.584 0.059 0.000 1.164 171 A CA 1.282 53.326 52.037 0.012 0.000 0.643 171 A CB -0.698 18.305 19.000 0.006 0.000 0.806 171 A HN 0.638 nan 8.150 nan 0.000 0.451 172 K N 0.542 120.970 120.400 0.048 0.000 2.432 172 K HA -0.010 4.310 4.320 -0.000 0.000 0.196 172 K C 0.256 176.882 176.600 0.043 0.000 1.038 172 K CA 0.755 57.080 56.287 0.062 0.000 0.986 172 K CB -0.141 32.346 32.500 -0.022 0.000 0.782 172 K HN 0.540 nan 8.250 nan 0.000 0.485 173 D N -0.218 120.204 120.400 0.037 0.000 2.368 173 D HA 0.098 4.738 4.640 -0.000 0.000 0.218 173 D C 0.139 176.478 176.300 0.065 0.000 1.112 173 D CA -0.012 54.008 54.000 0.033 0.000 0.834 173 D CB 0.713 41.515 40.800 0.003 0.000 0.953 173 D HN 0.142 nan 8.370 nan 0.000 0.505 174 I N 0.479 121.095 120.570 0.077 0.000 2.608 174 I HA 0.320 4.489 4.170 -0.000 0.000 0.295 174 I C -1.567 174.567 176.117 0.029 0.000 1.049 174 I CA -0.809 60.493 61.300 0.004 0.000 1.063 174 I CB 2.402 40.301 38.000 -0.168 0.000 1.248 174 I HN -0.401 nan 8.210 nan 0.000 0.424 175 V N 7.220 127.140 119.914 0.010 0.000 2.525 175 V HA 0.395 4.515 4.120 -0.000 0.000 0.299 175 V C -1.130 175.001 176.094 0.062 0.000 1.034 175 V CA -0.485 61.853 62.300 0.064 0.000 0.863 175 V CB 1.661 33.588 31.823 0.173 0.000 0.999 175 V HN 0.530 nan 8.190 nan 0.000 0.423 176 Y N 4.753 125.156 120.300 0.171 0.000 2.320 176 Y HA 0.688 5.238 4.550 -0.000 0.000 0.324 176 Y C 0.303 176.343 175.900 0.233 0.000 1.190 176 Y CA -0.581 57.644 58.100 0.210 0.000 1.215 176 Y CB 1.442 39.989 38.460 0.146 0.000 1.221 176 Y HN 0.412 nan 8.280 nan 0.000 0.486 177 I N 1.341 122.135 120.570 0.374 0.000 2.548 177 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 177 I C 0.349 176.559 176.117 0.154 0.000 1.103 177 I CA -0.458 60.988 61.300 0.244 0.000 1.049 177 I CB 2.087 40.154 38.000 0.112 0.000 1.232 177 I HN 0.808 nan 8.210 nan 0.000 0.429 178 G N 5.136 114.020 108.800 0.141 0.000 2.184 178 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.206 178 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.206 178 G C 0.124 175.054 174.900 0.051 0.000 0.995 178 G CA -0.699 44.448 45.100 0.078 0.000 0.651 178 G HN 0.464 nan 8.290 nan 0.000 0.511 179 L N 0.491 121.752 121.223 0.064 0.000 2.578 179 L HA 0.294 4.633 4.340 -0.000 0.000 0.279 179 L C 1.713 178.562 176.870 -0.035 0.000 1.227 179 L CA 1.395 56.221 54.840 -0.022 0.000 0.900 179 L CB 0.334 42.349 42.059 -0.074 0.000 1.144 179 L HN 0.604 nan 8.230 nan 0.000 0.496 180 R N 0.384 120.835 120.500 -0.083 0.000 2.371 180 R HA 0.141 4.480 4.340 -0.000 0.000 0.261 180 R C -0.698 175.560 176.300 -0.071 0.000 0.768 180 R CA -0.358 55.704 56.100 -0.063 0.000 0.992 180 R CB 0.300 30.576 30.300 -0.041 0.000 1.687 180 R HN 0.526 nan 8.270 nan 0.000 0.463 181 D N 1.379 121.725 120.400 -0.090 0.000 2.429 181 D HA 0.251 4.891 4.640 -0.000 0.000 0.255 181 D C -1.438 174.886 176.300 0.039 0.000 1.257 181 D CA -0.265 53.730 54.000 -0.009 0.000 0.890 181 D CB 1.706 42.534 40.800 0.047 0.000 1.267 181 D HN 0.063 nan 8.370 nan 0.000 0.521 182 V N 2.612 122.511 119.914 -0.024 0.000 2.417 182 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 182 V C 0.371 176.452 176.094 -0.022 0.000 1.024 182 V CA -0.983 61.295 62.300 -0.037 0.000 0.861 182 V CB 1.741 33.504 31.823 -0.099 0.000 0.985 182 V HN 0.323 nan 8.190 nan 0.000 0.436 183 D N 5.627 126.024 120.400 -0.005 0.000 2.368 183 D HA 0.167 4.807 4.640 -0.000 0.000 0.240 183 D C -1.459 174.849 176.300 0.014 0.000 1.169 183 D CA -1.389 52.609 54.000 -0.002 0.000 0.906 183 D CB 1.306 42.103 40.800 -0.005 0.000 1.187 183 D HN 0.245 nan 8.370 nan 0.000 0.435 184 P HA -0.106 nan 4.420 nan 0.000 0.215 184 P C 1.375 178.727 177.300 0.087 0.000 1.157 184 P CA 1.466 64.594 63.100 0.047 0.000 0.868 184 P CB 0.160 31.867 31.700 0.011 0.000 0.788 185 G N -0.002 108.822 108.800 0.041 0.000 2.421 185 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 185 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 185 G C 1.444 176.391 174.900 0.077 0.000 1.171 185 G CA 0.707 45.839 45.100 0.052 0.000 0.775 185 G HN 0.286 nan 8.290 nan 0.000 0.543 186 E N -0.565 119.648 120.200 0.021 0.000 2.077 186 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 186 E C 2.163 178.732 176.600 -0.050 0.000 0.989 186 E CA 0.792 57.172 56.400 -0.034 0.000 0.800 186 E CB -0.342 29.316 29.700 -0.070 0.000 0.746 186 E HN 0.586 nan 8.360 nan 0.000 0.452 187 H N -0.131 118.884 119.070 -0.091 0.000 2.353 187 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 187 H C 2.120 177.407 175.328 -0.069 0.000 1.090 187 H CA 1.748 57.722 56.048 -0.123 0.000 1.327 187 H CB -0.109 29.598 29.762 -0.092 0.000 1.383 187 H HN 0.218 nan 8.280 nan 0.000 0.508 188 Y N 1.402 121.621 120.300 -0.135 0.000 2.128 188 Y HA -0.238 4.311 4.550 -0.000 0.000 0.284 188 Y C 2.596 178.396 175.900 -0.166 0.000 1.154 188 Y CA 1.920 59.931 58.100 -0.148 0.000 1.149 188 Y CB -0.641 37.781 38.460 -0.063 0.000 0.976 188 Y HN 0.152 nan 8.280 nan 0.000 0.505 189 I N 0.581 121.051 120.570 -0.166 0.000 2.127 189 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 189 I C 2.569 178.534 176.117 -0.254 0.000 1.075 189 I CA 2.080 63.254 61.300 -0.210 0.000 1.334 189 I CB -0.693 37.258 38.000 -0.082 0.000 1.040 189 I HN 0.407 nan 8.210 nan 0.000 0.405 190 I N -0.999 119.423 120.570 -0.247 0.000 2.361 190 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 190 I C 2.339 178.319 176.117 -0.227 0.000 1.133 190 I CA 1.450 62.622 61.300 -0.214 0.000 1.413 190 I CB -0.449 37.385 38.000 -0.276 0.000 1.073 190 I HN 0.095 nan 8.210 nan 0.000 0.424 191 K N 1.355 121.538 120.400 -0.361 0.000 2.031 191 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 191 K C 2.183 178.618 176.600 -0.274 0.000 1.049 191 K CA 1.867 57.969 56.287 -0.308 0.000 0.939 191 K CB -0.908 31.343 32.500 -0.414 0.000 0.717 191 K HN 0.373 nan 8.250 nan 0.000 0.438 192 T N 2.061 116.370 114.554 -0.409 0.000 2.746 192 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 192 T C 1.698 176.268 174.700 -0.216 0.000 1.039 192 T CA 0.978 62.853 62.100 -0.375 0.000 1.142 192 T CB -0.086 68.417 68.868 -0.609 0.000 0.866 192 T HN -0.044 nan 8.240 nan 0.000 0.444 193 L N 0.352 121.465 121.223 -0.184 0.000 2.554 193 L HA 0.329 4.669 4.340 -0.000 0.000 0.226 193 L C 1.811 178.645 176.870 -0.061 0.000 1.137 193 L CA 0.665 55.443 54.840 -0.103 0.000 0.863 193 L CB -0.930 41.079 42.059 -0.084 0.000 0.985 193 L HN 0.475 nan 8.230 nan 0.000 0.451 194 G N 0.278 109.038 108.800 -0.067 0.000 2.246 194 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.273 194 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.273 194 G C 0.366 175.270 174.900 0.008 0.000 1.055 194 G CA 0.064 45.146 45.100 -0.030 0.000 0.851 194 G HN 0.299 nan 8.290 nan 0.000 0.500 195 I N -0.019 120.567 120.570 0.027 0.000 2.556 195 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 195 I C 0.913 177.073 176.117 0.072 0.000 1.114 195 I CA -0.486 60.859 61.300 0.076 0.000 1.418 195 I CB 0.884 38.958 38.000 0.124 0.000 1.394 195 I HN 0.064 nan 8.210 nan 0.000 0.552 196 K N 7.508 127.859 120.400 -0.082 0.000 2.368 196 K HA 0.215 4.535 4.320 -0.000 0.000 0.282 196 K C -1.176 175.333 176.600 -0.151 0.000 1.035 196 K CA 0.251 56.312 56.287 -0.376 0.000 0.973 196 K CB 0.291 32.225 32.500 -0.943 0.000 0.957 196 K HN 0.429 nan 8.250 nan 0.000 0.474 197 Y N 1.082 121.161 120.300 -0.369 0.000 2.609 197 Y HA 0.630 5.180 4.550 -0.000 0.000 0.336 197 Y C -1.526 174.067 175.900 -0.512 0.000 1.129 197 Y CA -1.587 56.383 58.100 -0.217 0.000 1.040 197 Y CB 1.031 39.466 38.460 -0.041 0.000 1.310 197 Y HN 0.292 nan 8.280 nan 0.000 0.460 198 F N 2.177 122.209 119.950 0.136 0.000 2.646 198 F HA 0.524 5.050 4.527 -0.000 0.000 0.364 198 F C 0.270 176.157 175.800 0.145 0.000 1.137 198 F CA -0.735 57.295 58.000 0.051 0.000 1.085 198 F CB 1.579 40.577 39.000 -0.003 0.000 1.331 198 F HN 0.728 nan 8.300 nan 0.000 0.472 199 S N 2.280 118.156 115.700 0.293 0.000 2.634 199 S HA 0.221 4.691 4.470 -0.000 0.000 0.261 199 S C 1.440 176.125 174.600 0.142 0.000 1.271 199 S CA -0.788 57.530 58.200 0.195 0.000 0.985 199 S CB 0.763 64.062 63.200 0.166 0.000 0.968 199 S HN 0.487 nan 8.310 nan 0.000 0.568 200 M N 1.233 120.885 119.600 0.088 0.000 2.267 200 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 200 M C 2.481 178.821 176.300 0.066 0.000 1.063 200 M CA 2.031 57.372 55.300 0.068 0.000 1.090 200 M CB -2.368 30.259 32.600 0.045 0.000 1.392 200 M HN 1.033 nan 8.290 nan 0.000 0.422 201 T N -1.171 113.423 114.554 0.067 0.000 2.867 201 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 201 T C 1.575 176.314 174.700 0.065 0.000 1.057 201 T CA 1.553 63.686 62.100 0.055 0.000 1.136 201 T CB 0.057 68.952 68.868 0.046 0.000 0.874 201 T HN 0.271 nan 8.240 nan 0.000 0.466 202 E N 0.581 120.839 120.200 0.098 0.000 2.152 202 E HA 0.079 4.428 4.350 -0.000 0.000 0.192 202 E C 2.309 178.974 176.600 0.109 0.000 0.983 202 E CA 0.608 57.082 56.400 0.122 0.000 0.818 202 E CB -0.380 29.445 29.700 0.208 0.000 0.758 202 E HN 0.413 nan 8.360 nan 0.000 0.467 203 V N 1.443 121.413 119.914 0.092 0.000 2.358 203 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 203 V C 1.435 177.536 176.094 0.012 0.000 1.047 203 V CA 1.833 64.152 62.300 0.032 0.000 1.035 203 V CB -0.397 31.447 31.823 0.034 0.000 0.658 203 V HN 0.213 nan 8.190 nan 0.000 0.452 204 D N 0.089 120.505 120.400 0.026 0.000 2.097 204 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 204 D C 2.151 178.456 176.300 0.009 0.000 0.989 204 D CA 1.544 55.553 54.000 0.016 0.000 0.827 204 D CB -0.198 40.616 40.800 0.022 0.000 0.966 204 D HN 0.436 nan 8.370 nan 0.000 0.456 205 K N 0.443 120.854 120.400 0.018 0.000 2.025 205 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 205 K C 2.108 178.711 176.600 0.004 0.000 1.049 205 K CA 0.893 57.188 56.287 0.014 0.000 0.933 205 K CB -0.050 32.464 32.500 0.022 0.000 0.714 205 K HN 0.113 nan 8.250 nan 0.000 0.438 206 L N -0.277 120.949 121.223 0.004 0.000 2.354 206 L HA 0.218 4.558 4.340 -0.000 0.000 0.212 206 L C 0.743 177.583 176.870 -0.050 0.000 1.091 206 L CA 0.247 55.077 54.840 -0.017 0.000 0.828 206 L CB -0.036 42.017 42.059 -0.010 0.000 0.973 206 L HN 0.510 nan 8.230 nan 0.000 0.461 207 G N 0.397 109.161 108.800 -0.060 0.000 2.777 207 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 207 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 207 G C 0.069 174.885 174.900 -0.141 0.000 1.177 207 G CA -0.259 44.784 45.100 -0.095 0.000 0.775 207 G HN 0.014 nan 8.290 nan 0.000 0.613 208 I N 2.370 122.836 120.570 -0.173 0.000 2.423 208 I HA 0.004 4.174 4.170 -0.000 0.000 0.254 208 I C 2.552 178.531 176.117 -0.230 0.000 1.151 208 I CA 3.130 64.315 61.300 -0.191 0.000 1.421 208 I CB -0.521 37.379 38.000 -0.167 0.000 1.079 208 I HN 0.930 nan 8.210 nan 0.000 0.431 209 G N -0.165 108.430 108.800 -0.342 0.000 2.421 209 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.216 209 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.216 209 G C 1.737 176.599 174.900 -0.064 0.000 1.171 209 G CA 1.020 45.985 45.100 -0.225 0.000 0.775 209 G HN 0.324 nan 8.290 nan 0.000 0.543 210 K N 0.285 120.623 120.400 -0.103 0.000 2.155 210 K HA 0.105 4.424 4.320 -0.000 0.000 0.203 210 K C 2.457 178.948 176.600 -0.181 0.000 1.052 210 K CA 0.715 56.949 56.287 -0.088 0.000 0.948 210 K CB -0.549 31.914 32.500 -0.062 0.000 0.728 210 K HN 0.160 nan 8.250 nan 0.000 0.448 211 V N 0.809 120.551 119.914 -0.287 0.000 2.343 211 V HA -0.264 3.855 4.120 -0.000 0.000 0.247 211 V C 2.259 177.981 176.094 -0.619 0.000 1.051 211 V CA 1.677 63.597 62.300 -0.634 0.000 1.036 211 V CB -0.431 31.034 31.823 -0.597 0.000 0.654 211 V HN 0.344 nan 8.190 nan 0.000 0.451 212 M N -0.833 118.547 119.600 -0.366 0.000 2.229 212 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 212 M C 2.087 178.105 176.300 -0.470 0.000 1.063 212 M CA 1.345 56.359 55.300 -0.477 0.000 1.114 212 M CB -1.223 31.236 32.600 -0.235 0.000 1.387 212 M HN 0.434 nan 8.290 nan 0.000 0.420 213 E N 0.323 120.427 120.200 -0.159 0.000 2.051 213 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 213 E C 1.885 178.491 176.600 0.010 0.000 0.991 213 E CA 1.282 57.685 56.400 0.006 0.000 0.799 213 E CB 0.126 29.844 29.700 0.029 0.000 0.748 213 E HN 0.524 nan 8.360 nan 0.000 0.449 214 E N -0.742 119.426 120.200 -0.053 0.000 2.152 214 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 214 E C 2.168 178.846 176.600 0.129 0.000 0.983 214 E CA 1.407 57.846 56.400 0.065 0.000 0.818 214 E CB 0.052 29.831 29.700 0.132 0.000 0.758 214 E HN 0.355 nan 8.360 nan 0.000 0.467 215 T N -1.064 113.463 114.554 -0.045 0.000 2.904 215 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 215 T C 1.623 176.423 174.700 0.166 0.000 1.059 215 T CA 0.650 62.799 62.100 0.083 0.000 1.137 215 T CB -0.258 68.561 68.868 -0.083 0.000 0.879 215 T HN -0.039 nan 8.240 nan 0.000 0.467 216 F N 2.875 122.892 119.950 0.113 0.000 2.163 216 F HA 0.100 4.627 4.527 -0.000 0.000 0.297 216 F C 3.105 178.959 175.800 0.090 0.000 1.094 216 F CA 0.623 58.672 58.000 0.083 0.000 1.290 216 F CB -1.195 37.830 39.000 0.041 0.000 1.017 216 F HN 0.391 nan 8.300 nan 0.000 0.483 217 S N -0.980 114.890 115.700 0.283 0.000 2.423 217 S HA -0.249 4.221 4.470 -0.000 0.000 0.231 217 S C 1.964 176.678 174.600 0.190 0.000 1.014 217 S CA 0.883 59.199 58.200 0.193 0.000 0.965 217 S CB -1.281 62.011 63.200 0.153 0.000 0.785 217 S HN 0.472 nan 8.310 nan 0.000 0.495 218 Y N 1.866 122.233 120.300 0.113 0.000 2.243 218 Y HA 0.274 4.824 4.550 -0.000 0.000 0.293 218 Y C 1.848 177.799 175.900 0.084 0.000 1.124 218 Y CA 1.104 59.256 58.100 0.087 0.000 1.159 218 Y CB -0.183 38.332 38.460 0.092 0.000 1.008 218 Y HN 0.206 nan 8.280 nan 0.000 0.527 219 L N -0.655 120.648 121.223 0.133 0.000 2.307 219 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 219 L C 1.333 178.213 176.870 0.016 0.000 1.099 219 L CA 0.573 55.431 54.840 0.030 0.000 0.816 219 L CB -0.012 42.161 42.059 0.190 0.000 0.952 219 L HN 0.201 nan 8.230 nan 0.000 0.455 220 L N -1.450 119.814 121.223 0.069 0.000 2.858 220 L HA 0.288 4.628 4.340 -0.000 0.000 0.251 220 L C 2.241 179.119 176.870 0.012 0.000 1.149 220 L CA 0.063 54.919 54.840 0.027 0.000 0.955 220 L CB -0.078 41.992 42.059 0.020 0.000 1.289 220 L HN 0.106 nan 8.230 nan 0.000 0.542 221 G N 0.805 109.617 108.800 0.020 0.000 2.476 221 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 221 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 221 G C 1.780 176.676 174.900 -0.007 0.000 1.164 221 G CA 0.701 45.810 45.100 0.015 0.000 0.768 221 G HN 0.247 nan 8.290 nan 0.000 0.560 222 R N -0.525 119.959 120.500 -0.027 0.000 2.055 222 R HA 0.158 4.498 4.340 -0.000 0.000 0.221 222 R C 0.267 176.552 176.300 -0.024 0.000 1.154 222 R CA 0.702 56.785 56.100 -0.027 0.000 0.975 222 R CB 0.051 30.326 30.300 -0.041 0.000 0.869 222 R HN 0.140 nan 8.270 nan 0.000 0.437 223 K N 1.313 121.696 120.400 -0.028 0.000 2.316 223 K HA 0.295 4.615 4.320 -0.000 0.000 0.251 223 K C -0.900 175.686 176.600 -0.024 0.000 0.934 223 K CA -0.933 55.341 56.287 -0.023 0.000 0.802 223 K CB 2.118 34.605 32.500 -0.021 0.000 1.171 223 K HN -0.275 nan 8.250 nan 0.000 0.426 224 K N 3.220 123.604 120.400 -0.026 0.000 2.258 224 K HA 0.264 4.584 4.320 -0.000 0.000 0.284 224 K C 0.355 176.938 176.600 -0.028 0.000 1.051 224 K CA -0.211 56.055 56.287 -0.035 0.000 0.923 224 K CB 0.716 33.189 32.500 -0.045 0.000 1.046 224 K HN 0.642 nan 8.250 nan 0.000 0.474 225 R N 1.824 122.306 120.500 -0.029 0.000 2.799 225 R HA 0.585 4.925 4.340 -0.000 0.000 0.270 225 R C -2.869 173.409 176.300 -0.037 0.000 1.010 225 R CA -2.250 53.836 56.100 -0.023 0.000 0.916 225 R CB 0.132 30.426 30.300 -0.010 0.000 1.228 225 R HN 0.188 nan 8.270 nan 0.000 0.469 226 P HA 0.156 nan 4.420 nan 0.000 0.266 226 P C -0.543 176.754 177.300 -0.006 0.000 1.195 226 P CA 0.101 63.155 63.100 -0.076 0.000 0.768 226 P CB 0.449 32.034 31.700 -0.191 0.000 0.838 227 I N 2.393 122.986 120.570 0.037 0.000 2.412 227 I HA 0.290 4.460 4.170 -0.000 0.000 0.296 227 I C 0.262 176.481 176.117 0.170 0.000 0.987 227 I CA -0.585 60.770 61.300 0.091 0.000 1.180 227 I CB 1.186 39.232 38.000 0.077 0.000 1.340 227 I HN 0.419 nan 8.210 nan 0.000 0.455 228 H N 6.110 125.250 119.070 0.116 0.000 2.587 228 H HA 0.503 5.059 4.556 -0.000 0.000 0.325 228 H C -1.352 174.061 175.328 0.143 0.000 1.012 228 H CA -0.734 55.424 56.048 0.184 0.000 1.213 228 H CB 1.442 31.309 29.762 0.175 0.000 1.431 228 H HN 0.422 nan 8.280 nan 0.000 0.492 229 L N 4.694 125.906 121.223 -0.019 0.000 2.276 229 L HA 0.419 4.759 4.340 -0.000 0.000 0.286 229 L C -0.776 176.129 176.870 0.059 0.000 1.024 229 L CA -0.011 54.870 54.840 0.067 0.000 0.826 229 L CB 1.317 43.402 42.059 0.042 0.000 1.211 229 L HN 0.542 nan 8.230 nan 0.000 0.422 230 S N 5.229 120.993 115.700 0.108 0.000 2.461 230 S HA 0.488 4.957 4.470 -0.000 0.000 0.322 230 S C -0.983 173.507 174.600 -0.183 0.000 1.063 230 S CA -0.376 57.810 58.200 -0.023 0.000 1.120 230 S CB -0.042 63.027 63.200 -0.217 0.000 0.968 230 S HN 0.450 nan 8.310 nan 0.000 0.467 231 F N 4.760 124.579 119.950 -0.218 0.000 2.332 231 F HA 0.360 4.887 4.527 -0.000 0.000 0.368 231 F C 0.044 175.679 175.800 -0.274 0.000 1.110 231 F CA -1.390 56.490 58.000 -0.201 0.000 1.087 231 F CB 0.828 39.752 39.000 -0.128 0.000 1.235 231 F HN 0.451 nan 8.300 nan 0.000 0.470 232 D N 4.668 125.007 120.400 -0.102 0.000 2.295 232 D HA 0.048 4.688 4.640 -0.000 0.000 0.248 232 D C 1.059 177.489 176.300 0.216 0.000 1.154 232 D CA 0.152 54.111 54.000 -0.069 0.000 0.857 232 D CB 1.861 42.676 40.800 0.025 0.000 1.117 232 D HN 0.438 nan 8.370 nan 0.000 0.468 233 V N 3.749 123.787 119.914 0.207 0.000 2.688 233 V HA -0.261 3.858 4.120 -0.000 0.000 0.256 233 V C 1.462 177.686 176.094 0.216 0.000 1.084 233 V CA 2.307 64.747 62.300 0.233 0.000 1.103 233 V CB -0.418 31.468 31.823 0.106 0.000 0.688 233 V HN 0.670 nan 8.190 nan 0.000 0.480 234 D N -0.686 119.823 120.400 0.181 0.000 2.363 234 D HA 0.031 4.671 4.640 -0.000 0.000 0.226 234 D C 1.869 178.249 176.300 0.133 0.000 1.020 234 D CA 0.916 55.017 54.000 0.168 0.000 0.892 234 D CB -0.419 40.505 40.800 0.207 0.000 0.900 234 D HN 0.357 nan 8.370 nan 0.000 0.531 235 G N 0.113 108.997 108.800 0.140 0.000 2.421 235 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.217 235 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.217 235 G C 0.772 175.747 174.900 0.125 0.000 1.143 235 G CA 0.045 45.187 45.100 0.070 0.000 0.784 235 G HN 0.284 nan 8.290 nan 0.000 0.541 236 L N 0.417 121.767 121.223 0.213 0.000 2.421 236 L HA 0.272 4.611 4.340 -0.000 0.000 0.263 236 L C 0.022 177.038 176.870 0.243 0.000 1.122 236 L CA -0.854 54.136 54.840 0.249 0.000 0.804 236 L CB 1.050 43.286 42.059 0.296 0.000 1.150 236 L HN 0.048 nan 8.230 nan 0.000 0.457 237 D N 1.661 122.246 120.400 0.309 0.000 2.472 237 D HA 0.013 4.653 4.640 -0.000 0.000 0.237 237 D C -1.658 174.716 176.300 0.123 0.000 1.141 237 D CA -0.805 53.315 54.000 0.199 0.000 0.875 237 D CB 1.118 42.035 40.800 0.193 0.000 1.192 237 D HN 0.221 nan 8.370 nan 0.000 0.450 238 P HA -0.161 nan 4.420 nan 0.000 0.222 238 P C 1.121 178.377 177.300 -0.073 0.000 1.142 238 P CA 0.469 63.575 63.100 0.010 0.000 0.788 238 P CB 0.233 31.935 31.700 0.003 0.000 0.767 239 V N -2.207 117.569 119.914 -0.231 0.000 2.809 239 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 239 V C 1.578 177.370 176.094 -0.503 0.000 1.080 239 V CA 1.681 63.718 62.300 -0.438 0.000 1.102 239 V CB -0.898 30.508 31.823 -0.694 0.000 0.705 239 V HN 0.033 nan 8.190 nan 0.000 0.475 240 F N -0.133 119.857 119.950 0.067 0.000 2.500 240 F HA 0.142 4.669 4.527 -0.000 0.000 0.285 240 F C 1.507 177.358 175.800 0.084 0.000 1.088 240 F CA 0.805 58.859 58.000 0.090 0.000 1.432 240 F CB -0.254 38.835 39.000 0.148 0.000 1.131 240 F HN 0.149 nan 8.300 nan 0.000 0.582 241 T N -1.621 113.069 114.554 0.227 0.000 3.514 241 T HA 0.266 4.615 4.350 -0.000 0.000 0.259 241 T C -1.998 172.762 174.700 0.100 0.000 1.466 241 T CA -1.607 60.587 62.100 0.157 0.000 1.562 241 T CB 0.721 69.692 68.868 0.172 0.000 0.924 241 T HN -0.108 nan 8.240 nan 0.000 0.678 242 P HA 0.034 nan 4.420 nan 0.000 0.218 242 P C 0.804 178.132 177.300 0.046 0.000 1.149 242 P CA 0.524 63.649 63.100 0.041 0.000 0.817 242 P CB -0.060 31.649 31.700 0.015 0.000 0.785 243 A N 0.801 123.650 122.820 0.050 0.000 3.037 243 A HA 0.396 4.716 4.320 -0.000 0.000 0.272 243 A C 0.145 177.761 177.584 0.054 0.000 1.723 243 A CA 0.179 52.243 52.037 0.045 0.000 1.413 243 A CB -1.226 17.798 19.000 0.039 0.000 1.112 243 A HN 0.238 nan 8.150 nan 0.000 0.606 244 T N -2.078 112.512 114.554 0.060 0.000 2.864 244 T HA 0.552 4.901 4.350 -0.000 0.000 0.299 244 T C 1.229 175.969 174.700 0.066 0.000 1.166 244 T CA -0.064 62.079 62.100 0.071 0.000 1.007 244 T CB 1.545 70.471 68.868 0.097 0.000 1.219 244 T HN 0.334 nan 8.240 nan 0.000 0.506 245 G N 0.348 109.188 108.800 0.067 0.000 2.421 245 G HA2 0.153 4.112 3.960 -0.000 0.000 0.217 245 G HA3 0.153 4.112 3.960 -0.000 0.000 0.217 245 G C 0.434 175.371 174.900 0.061 0.000 1.143 245 G CA 0.400 45.532 45.100 0.054 0.000 0.784 245 G HN 0.735 nan 8.290 nan 0.000 0.541 246 T N 2.609 117.221 114.554 0.097 0.000 3.410 246 T HA 0.370 4.720 4.350 -0.000 0.000 0.328 246 T C -2.821 172.001 174.700 0.203 0.000 1.567 246 T CA -0.958 61.219 62.100 0.128 0.000 1.626 246 T CB 2.120 71.030 68.868 0.070 0.000 0.939 246 T HN 0.082 nan 8.240 nan 0.000 0.656 247 P HA 0.396 nan 4.420 nan 0.000 0.276 247 P C -0.777 176.582 177.300 0.099 0.000 1.230 247 P CA -0.309 62.858 63.100 0.112 0.000 0.776 247 P CB 1.340 33.084 31.700 0.074 0.000 0.888 248 V N 3.885 123.843 119.914 0.074 0.000 2.525 248 V HA 0.174 4.294 4.120 -0.000 0.000 0.299 248 V C 0.777 176.888 176.094 0.028 0.000 1.034 248 V CA -0.999 61.327 62.300 0.044 0.000 0.863 248 V CB 1.782 33.608 31.823 0.005 0.000 0.999 248 V HN 0.524 nan 8.190 nan 0.000 0.423 249 V N 1.920 121.847 119.914 0.022 0.000 3.139 249 V HA 0.718 4.838 4.120 -0.000 0.000 0.307 249 V C 1.184 177.290 176.094 0.020 0.000 1.095 249 V CA 0.655 62.965 62.300 0.016 0.000 1.160 249 V CB 0.490 32.317 31.823 0.007 0.000 1.003 249 V HN 1.986 nan 8.190 nan 0.000 0.489 250 G N 1.505 110.321 108.800 0.027 0.000 2.212 250 G HA2 0.027 3.987 3.960 -0.000 0.000 0.255 250 G HA3 0.027 3.987 3.960 -0.000 0.000 0.255 250 G C 0.379 175.311 174.900 0.053 0.000 1.062 250 G CA 0.195 45.316 45.100 0.037 0.000 0.815 250 G HN 1.800 nan 8.290 nan 0.000 0.497 251 G N -1.259 107.589 108.800 0.079 0.000 2.583 251 G HA2 0.709 4.669 3.960 -0.000 0.000 0.280 251 G HA3 0.709 4.669 3.960 -0.000 0.000 0.280 251 G C 0.506 175.488 174.900 0.136 0.000 1.376 251 G CA -1.118 44.041 45.100 0.098 0.000 1.043 251 G HN 0.651 nan 8.290 nan 0.000 0.538 252 L N 0.636 121.939 121.223 0.133 0.000 2.461 252 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 252 L C 1.285 178.262 176.870 0.177 0.000 1.197 252 L CA -0.349 54.565 54.840 0.124 0.000 0.836 252 L CB 0.914 43.033 42.059 0.101 0.000 1.105 252 L HN 0.637 nan 8.230 nan 0.000 0.477 253 S N 0.926 116.685 115.700 0.098 0.000 2.669 253 S HA 0.113 4.583 4.470 -0.000 0.000 0.270 253 S C 0.768 175.155 174.600 -0.355 0.000 1.225 253 S CA -0.545 57.638 58.200 -0.027 0.000 0.991 253 S CB 0.667 63.879 63.200 0.020 0.000 0.987 253 S HN 0.577 nan 8.310 nan 0.000 0.552 254 Y N 1.564 121.158 120.300 -1.176 0.000 2.128 254 Y HA -0.164 4.386 4.550 -0.000 0.000 0.284 254 Y C 2.583 178.279 175.900 -0.340 0.000 1.154 254 Y CA 1.959 59.580 58.100 -0.799 0.000 1.149 254 Y CB -0.284 37.601 38.460 -0.959 0.000 0.976 254 Y HN 0.693 nan 8.280 nan 0.000 0.505 255 R N 0.214 120.654 120.500 -0.099 0.000 2.080 255 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 255 R C 2.215 178.507 176.300 -0.014 0.000 1.137 255 R CA 2.133 58.224 56.100 -0.016 0.000 0.943 255 R CB -0.386 29.921 30.300 0.011 0.000 0.846 255 R HN 0.497 nan 8.270 nan 0.000 0.431 256 E N -0.598 119.590 120.200 -0.020 0.000 2.110 256 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 256 E C 2.071 178.715 176.600 0.073 0.000 0.988 256 E CA 1.027 57.450 56.400 0.037 0.000 0.804 256 E CB -0.161 29.549 29.700 0.016 0.000 0.745 256 E HN 0.514 nan 8.360 nan 0.000 0.458 257 G N 1.282 110.087 108.800 0.008 0.000 2.421 257 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 257 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 257 G C 1.565 176.455 174.900 -0.018 0.000 1.171 257 G CA 0.396 45.534 45.100 0.063 0.000 0.775 257 G HN 0.093 nan 8.290 nan 0.000 0.543 258 L N -1.074 120.060 121.223 -0.148 0.000 2.141 258 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 258 L C 2.570 179.417 176.870 -0.039 0.000 1.094 258 L CA 0.913 55.662 54.840 -0.151 0.000 0.763 258 L CB -0.384 41.555 42.059 -0.199 0.000 0.908 258 L HN 0.287 nan 8.230 nan 0.000 0.437 259 Y N 0.734 120.998 120.300 -0.060 0.000 2.181 259 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 259 Y C 2.360 178.262 175.900 0.003 0.000 1.146 259 Y CA 1.428 59.514 58.100 -0.023 0.000 1.164 259 Y CB -0.084 38.360 38.460 -0.027 0.000 0.982 259 Y HN 0.016 nan 8.280 nan 0.000 0.515 260 I N -0.439 120.168 120.570 0.062 0.000 2.179 260 I HA -0.356 3.814 4.170 -0.000 0.000 0.242 260 I C 2.461 178.580 176.117 0.003 0.000 1.088 260 I CA 2.050 63.372 61.300 0.036 0.000 1.357 260 I CB -0.729 37.341 38.000 0.116 0.000 1.051 260 I HN 0.346 nan 8.210 nan 0.000 0.409 261 T N -1.877 112.679 114.554 0.003 0.000 2.821 261 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 261 T C 1.641 176.310 174.700 -0.052 0.000 1.046 261 T CA 1.145 63.226 62.100 -0.032 0.000 1.139 261 T CB -0.479 68.327 68.868 -0.103 0.000 0.871 261 T HN 0.387 nan 8.240 nan 0.000 0.454 262 E N 0.827 120.964 120.200 -0.106 0.000 2.110 262 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 262 E C 2.518 179.087 176.600 -0.052 0.000 0.988 262 E CA 1.017 57.363 56.400 -0.090 0.000 0.804 262 E CB -0.034 29.569 29.700 -0.162 0.000 0.745 262 E HN 0.472 nan 8.360 nan 0.000 0.458 263 E N 0.533 120.642 120.200 -0.152 0.000 2.107 263 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 263 E C 2.126 178.805 176.600 0.131 0.000 0.982 263 E CA 0.606 56.993 56.400 -0.021 0.000 0.809 263 E CB -0.056 29.635 29.700 -0.015 0.000 0.756 263 E HN 0.344 nan 8.360 nan 0.000 0.459 264 I N 0.414 121.082 120.570 0.163 0.000 2.315 264 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 264 I C 2.445 178.556 176.117 -0.009 0.000 1.117 264 I CA 0.944 62.322 61.300 0.130 0.000 1.404 264 I CB -0.279 37.794 38.000 0.122 0.000 1.071 264 I HN 0.085 nan 8.210 nan 0.000 0.419 265 Y N 2.149 122.393 120.300 -0.092 0.000 2.181 265 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 265 Y C 2.345 178.202 175.900 -0.072 0.000 1.146 265 Y CA 1.644 59.688 58.100 -0.094 0.000 1.164 265 Y CB -0.265 38.143 38.460 -0.087 0.000 0.982 265 Y HN -0.042 nan 8.280 nan 0.000 0.515 266 K N -0.405 119.898 120.400 -0.162 0.000 2.280 266 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 266 K C 2.026 178.443 176.600 -0.305 0.000 1.047 266 K CA 1.654 57.797 56.287 -0.241 0.000 0.942 266 K CB -0.332 32.129 32.500 -0.065 0.000 0.739 266 K HN 0.601 nan 8.250 nan 0.000 0.457 267 T N -2.728 111.625 114.554 -0.334 0.000 2.915 267 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 267 T C 1.647 176.175 174.700 -0.287 0.000 1.071 267 T CA 0.992 62.868 62.100 -0.372 0.000 1.132 267 T CB -0.279 68.291 68.868 -0.497 0.000 0.878 267 T HN 0.356 nan 8.240 nan 0.000 0.479 268 G N 1.129 109.746 108.800 -0.306 0.000 2.162 268 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 268 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 268 G C 0.591 175.402 174.900 -0.147 0.000 0.976 268 G CA 0.475 45.428 45.100 -0.244 0.000 0.655 268 G HN 0.599 nan 8.290 nan 0.000 0.533 269 L N -0.337 120.796 121.223 -0.149 0.000 2.693 269 L HA 0.429 4.769 4.340 -0.000 0.000 0.235 269 L C 1.207 178.043 176.870 -0.057 0.000 1.127 269 L CA -0.635 54.146 54.840 -0.099 0.000 0.914 269 L CB 0.264 42.255 42.059 -0.113 0.000 1.193 269 L HN 0.254 nan 8.230 nan 0.000 0.502 270 L N -0.321 120.870 121.223 -0.054 0.000 2.559 270 L HA -0.050 4.290 4.340 -0.000 0.000 0.274 270 L C 1.072 177.949 176.870 0.012 0.000 1.205 270 L CA 0.965 55.789 54.840 -0.027 0.000 0.907 270 L CB 1.083 43.094 42.059 -0.079 0.000 1.153 270 L HN -0.029 nan 8.230 nan 0.000 0.490 271 S N 2.296 118.024 115.700 0.046 0.000 2.670 271 S HA 0.486 4.956 4.470 -0.000 0.000 0.241 271 S C 0.322 174.889 174.600 -0.055 0.000 1.077 271 S CA 0.292 58.521 58.200 0.048 0.000 0.899 271 S CB 0.161 63.448 63.200 0.144 0.000 0.835 271 S HN 0.902 nan 8.310 nan 0.000 0.481 272 G N 1.109 109.899 108.800 -0.017 0.000 2.667 272 G HA2 0.639 4.599 3.960 -0.000 0.000 0.298 272 G HA3 0.639 4.599 3.960 -0.000 0.000 0.298 272 G C -2.078 172.566 174.900 -0.428 0.000 1.377 272 G CA -0.385 44.563 45.100 -0.253 0.000 0.964 272 G HN 0.293 nan 8.290 nan 0.000 0.493 273 L N 1.441 122.481 121.223 -0.305 0.000 2.455 273 L HA 0.558 4.898 4.340 -0.000 0.000 0.264 273 L C -1.591 175.228 176.870 -0.085 0.000 0.968 273 L CA -0.845 53.875 54.840 -0.200 0.000 0.827 273 L CB 2.539 44.556 42.059 -0.069 0.000 1.317 273 L HN 0.451 nan 8.230 nan 0.000 0.407 274 D N 5.358 125.744 120.400 -0.023 0.000 2.505 274 D HA 0.457 5.096 4.640 -0.000 0.000 0.249 274 D C -0.506 175.799 176.300 0.008 0.000 1.082 274 D CA -0.245 53.778 54.000 0.039 0.000 0.839 274 D CB 3.015 43.877 40.800 0.104 0.000 1.317 274 D HN 0.215 nan 8.370 nan 0.000 0.497 275 I N 3.102 123.667 120.570 -0.009 0.000 2.502 275 I HA 0.237 4.407 4.170 -0.000 0.000 0.276 275 I C -0.153 175.938 176.117 -0.043 0.000 1.057 275 I CA -0.368 60.911 61.300 -0.035 0.000 1.163 275 I CB 0.420 38.389 38.000 -0.051 0.000 1.288 275 I HN 0.172 nan 8.210 nan 0.000 0.479 276 M N 4.177 123.716 119.600 -0.103 0.000 2.654 276 M HA 0.453 4.933 4.480 -0.000 0.000 0.310 276 M C 0.803 177.055 176.300 -0.079 0.000 1.211 276 M CA -0.318 54.898 55.300 -0.139 0.000 0.947 276 M CB 1.113 33.472 32.600 -0.400 0.000 1.647 276 M HN 0.320 nan 8.290 nan 0.000 0.481 277 E N -1.091 119.095 120.200 -0.025 0.000 3.070 277 E HA -0.122 4.227 4.350 -0.000 0.000 0.285 277 E C -0.850 175.775 176.600 0.041 0.000 0.972 277 E CA 0.283 56.699 56.400 0.028 0.000 0.915 277 E CB -2.185 27.544 29.700 0.047 0.000 1.466 277 E HN 0.514 nan 8.360 nan 0.000 0.432 278 V N 2.193 122.127 119.914 0.032 0.000 2.405 278 V HA 0.143 4.262 4.120 -0.000 0.000 0.264 278 V C 0.714 176.831 176.094 0.038 0.000 1.048 278 V CA -0.138 62.184 62.300 0.036 0.000 0.966 278 V CB 1.052 32.891 31.823 0.026 0.000 1.015 278 V HN 0.141 nan 8.190 nan 0.000 0.477 279 N N 7.530 126.253 118.700 0.040 0.000 2.626 279 N HA 0.365 5.105 4.740 -0.000 0.000 0.242 279 N C -2.005 173.524 175.510 0.031 0.000 1.005 279 N CA -2.068 51.003 53.050 0.034 0.000 0.905 279 N CB 2.392 40.899 38.487 0.034 0.000 1.128 279 N HN 0.184 nan 8.380 nan 0.000 0.512 280 P HA -0.088 nan 4.420 nan 0.000 0.219 280 P C 1.041 178.354 177.300 0.021 0.000 1.146 280 P CA 1.371 64.486 63.100 0.025 0.000 0.808 280 P CB 0.178 31.892 31.700 0.023 0.000 0.779 281 T N -4.254 110.312 114.554 0.020 0.000 3.148 281 T HA 0.087 4.437 4.350 -0.000 0.000 0.253 281 T C 1.254 175.964 174.700 0.016 0.000 1.134 281 T CA 0.386 62.496 62.100 0.016 0.000 1.051 281 T CB -0.861 68.015 68.868 0.013 0.000 0.959 281 T HN 0.065 nan 8.240 nan 0.000 0.525 282 L N 1.049 122.284 121.223 0.020 0.000 2.667 282 L HA 0.411 4.750 4.340 -0.000 0.000 0.232 282 L C 1.351 178.233 176.870 0.020 0.000 1.138 282 L CA -0.589 54.264 54.840 0.021 0.000 0.921 282 L CB -0.092 41.982 42.059 0.026 0.000 1.180 282 L HN 0.352 nan 8.230 nan 0.000 0.487 283 G N -0.143 108.669 108.800 0.019 0.000 2.370 283 G HA2 0.155 4.115 3.960 -0.000 0.000 0.272 283 G HA3 0.155 4.115 3.960 -0.000 0.000 0.272 283 G C 0.569 175.477 174.900 0.012 0.000 1.208 283 G CA -0.352 44.758 45.100 0.017 0.000 0.856 283 G HN 0.138 nan 8.290 nan 0.000 0.500 284 K N 0.057 120.462 120.400 0.010 0.000 2.288 284 K HA 0.012 4.332 4.320 -0.000 0.000 0.201 284 K C 1.219 177.822 176.600 0.005 0.000 1.048 284 K CA 1.247 57.538 56.287 0.006 0.000 0.956 284 K CB 0.110 32.612 32.500 0.003 0.000 0.746 284 K HN 0.682 nan 8.250 nan 0.000 0.461 285 T N -4.191 110.367 114.554 0.006 0.000 2.900 285 T HA 0.258 4.608 4.350 -0.000 0.000 0.303 285 T C -2.603 172.101 174.700 0.008 0.000 1.142 285 T CA -1.983 60.120 62.100 0.005 0.000 1.007 285 T CB 2.025 70.895 68.868 0.002 0.000 1.156 285 T HN -0.337 nan 8.240 nan 0.000 0.490 286 P HA -0.136 nan 4.420 nan 0.000 0.216 286 P C 1.437 178.744 177.300 0.011 0.000 1.150 286 P CA 1.387 64.493 63.100 0.009 0.000 0.843 286 P CB 0.147 31.852 31.700 0.008 0.000 0.787 287 E N 0.748 120.954 120.200 0.009 0.000 2.153 287 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 287 E C 1.701 178.309 176.600 0.013 0.000 0.988 287 E CA 1.595 58.001 56.400 0.009 0.000 0.811 287 E CB -1.040 28.662 29.700 0.005 0.000 0.746 287 E HN 0.284 nan 8.360 nan 0.000 0.466 288 E N -0.018 120.189 120.200 0.012 0.000 2.150 288 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 288 E C 2.122 178.738 176.600 0.026 0.000 0.985 288 E CA 1.306 57.716 56.400 0.016 0.000 0.814 288 E CB 0.079 29.786 29.700 0.011 0.000 0.752 288 E HN 0.223 nan 8.360 nan 0.000 0.466 289 V N 1.062 120.990 119.914 0.023 0.000 2.379 289 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 289 V C 2.321 178.432 176.094 0.030 0.000 1.044 289 V CA 1.930 64.246 62.300 0.027 0.000 1.036 289 V CB -0.631 31.205 31.823 0.022 0.000 0.664 289 V HN 0.281 nan 8.190 nan 0.000 0.453 290 T N -0.323 114.246 114.554 0.026 0.000 2.720 290 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 290 T C 2.063 176.785 174.700 0.037 0.000 1.037 290 T CA 1.852 63.968 62.100 0.027 0.000 1.144 290 T CB -0.269 68.611 68.868 0.020 0.000 0.864 290 T HN 0.343 nan 8.240 nan 0.000 0.444 291 R N 0.318 120.844 120.500 0.042 0.000 2.073 291 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 291 R C 2.524 178.876 176.300 0.088 0.000 1.134 291 R CA 1.800 57.938 56.100 0.064 0.000 0.952 291 R CB -0.519 29.817 30.300 0.060 0.000 0.850 291 R HN 0.333 nan 8.270 nan 0.000 0.433 292 T N 0.376 114.975 114.554 0.074 0.000 2.674 292 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 292 T C 1.874 176.608 174.700 0.057 0.000 1.039 292 T CA 1.502 63.648 62.100 0.077 0.000 1.150 292 T CB -0.215 68.691 68.868 0.062 0.000 0.864 292 T HN 0.030 nan 8.240 nan 0.000 0.427 293 V N 2.510 122.449 119.914 0.042 0.000 2.295 293 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 293 V C 2.458 178.568 176.094 0.027 0.000 1.049 293 V CA 1.598 63.914 62.300 0.027 0.000 1.024 293 V CB -0.716 31.122 31.823 0.023 0.000 0.648 293 V HN 0.414 nan 8.190 nan 0.000 0.447 294 N N 0.266 118.992 118.700 0.043 0.000 2.104 294 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 294 N C 2.087 177.640 175.510 0.072 0.000 1.024 294 N CA 2.074 55.156 53.050 0.052 0.000 0.853 294 N CB -0.672 37.851 38.487 0.060 0.000 1.008 294 N HN 0.645 nan 8.380 nan 0.000 0.424 295 T N -1.140 113.476 114.554 0.103 0.000 2.985 295 T HA 0.136 4.486 4.350 -0.000 0.000 0.266 295 T C 1.854 176.518 174.700 -0.060 0.000 1.076 295 T CA 1.094 63.256 62.100 0.104 0.000 1.135 295 T CB -0.158 68.844 68.868 0.223 0.000 0.890 295 T HN 0.155 nan 8.240 nan 0.000 0.480 296 A N 0.865 123.652 122.820 -0.055 0.000 1.898 296 A HA 0.111 4.430 4.320 -0.000 0.000 0.216 296 A C 2.590 180.103 177.584 -0.119 0.000 1.181 296 A CA 1.631 53.593 52.037 -0.125 0.000 0.620 296 A CB -1.003 17.954 19.000 -0.072 0.000 0.819 296 A HN 0.437 nan 8.150 nan 0.000 0.442 297 V N -0.057 119.823 119.914 -0.057 0.000 2.261 297 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 297 V C 3.087 179.147 176.094 -0.057 0.000 1.047 297 V CA 1.962 64.238 62.300 -0.039 0.000 1.015 297 V CB -1.305 30.513 31.823 -0.008 0.000 0.642 297 V HN 0.611 nan 8.190 nan 0.000 0.446 298 A N -0.290 122.498 122.820 -0.054 0.000 1.917 298 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 298 A C 2.222 179.709 177.584 -0.161 0.000 1.182 298 A CA 2.085 54.078 52.037 -0.073 0.000 0.633 298 A CB -0.622 18.362 19.000 -0.025 0.000 0.819 298 A HN 0.519 nan 8.150 nan 0.000 0.448 299 L N -0.924 120.152 121.223 -0.244 0.000 2.093 299 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 299 L C 2.793 179.505 176.870 -0.264 0.000 1.085 299 L CA 1.699 56.338 54.840 -0.336 0.000 0.755 299 L CB -0.738 40.982 42.059 -0.565 0.000 0.904 299 L HN 0.370 nan 8.230 nan 0.000 0.435 300 T N 0.113 114.556 114.554 -0.185 0.000 2.737 300 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 300 T C 1.964 176.662 174.700 -0.005 0.000 1.038 300 T CA 1.110 63.158 62.100 -0.086 0.000 1.144 300 T CB -0.245 68.625 68.868 0.004 0.000 0.866 300 T HN 0.173 nan 8.240 nan 0.000 0.434 301 L N 1.028 122.252 121.223 0.000 0.000 2.083 301 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 301 L C 2.889 179.730 176.870 -0.048 0.000 1.083 301 L CA 1.137 55.998 54.840 0.035 0.000 0.752 301 L CB -0.663 41.398 42.059 0.002 0.000 0.899 301 L HN 0.294 nan 8.230 nan 0.000 0.433 302 S N -0.099 115.525 115.700 -0.127 0.000 2.382 302 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 302 S C 2.122 176.587 174.600 -0.225 0.000 1.027 302 S CA 1.207 59.301 58.200 -0.178 0.000 0.991 302 S CB -0.105 62.990 63.200 -0.174 0.000 0.823 302 S HN 0.438 nan 8.310 nan 0.000 0.469 303 A N -0.104 122.537 122.820 -0.299 0.000 2.019 303 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 303 A C 1.061 178.309 177.584 -0.559 0.000 1.164 303 A CA 0.948 52.708 52.037 -0.461 0.000 0.644 303 A CB -0.573 17.996 19.000 -0.717 0.000 0.805 303 A HN 0.598 nan 8.150 nan 0.000 0.449 304 F N -0.805 119.120 119.950 -0.042 0.000 2.837 304 F HA 0.462 4.989 4.527 -0.000 0.000 0.298 304 F C 1.583 177.334 175.800 -0.082 0.000 1.161 304 F CA 0.110 58.132 58.000 0.036 0.000 1.353 304 F CB 0.244 39.162 39.000 -0.136 0.000 0.951 304 F HN 0.297 nan 8.300 nan 0.000 0.508 305 G N -0.536 107.820 108.800 -0.739 0.000 2.259 305 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.217 305 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.217 305 G C 0.489 175.048 174.900 -0.567 0.000 1.001 305 G CA -0.133 44.241 45.100 -1.210 0.000 0.627 305 G HN 0.226 nan 8.290 nan 0.000 0.501 306 T N 2.848 117.229 114.554 -0.288 0.000 2.817 306 T HA 0.448 4.798 4.350 -0.000 0.000 0.295 306 T C 0.316 174.911 174.700 -0.175 0.000 0.958 306 T CA 0.602 62.601 62.100 -0.169 0.000 1.157 306 T CB 0.978 69.792 68.868 -0.090 0.000 0.898 306 T HN 0.399 nan 8.240 nan 0.000 0.536 307 K N 2.465 122.787 120.400 -0.130 0.000 2.203 307 K HA 0.390 4.710 4.320 -0.000 0.000 0.251 307 K C 1.142 177.717 176.600 -0.043 0.000 0.944 307 K CA -0.958 55.276 56.287 -0.088 0.000 0.829 307 K CB 1.766 34.224 32.500 -0.069 0.000 1.125 307 K HN 0.395 nan 8.250 nan 0.000 0.430 308 R N 1.189 121.677 120.500 -0.020 0.000 2.148 308 R HA -0.133 4.207 4.340 -0.000 0.000 0.223 308 R C 1.564 177.869 176.300 0.008 0.000 1.088 308 R CA 1.447 57.549 56.100 0.004 0.000 0.985 308 R CB 0.122 30.437 30.300 0.025 0.000 0.880 308 R HN 0.705 nan 8.270 nan 0.000 0.451 309 E N -0.109 120.095 120.200 0.008 0.000 2.418 309 E HA 0.061 4.410 4.350 -0.000 0.000 0.197 309 E C 0.559 177.162 176.600 0.006 0.000 1.026 309 E CA 0.493 56.900 56.400 0.012 0.000 0.862 309 E CB 0.247 29.959 29.700 0.020 0.000 0.799 309 E HN 0.215 nan 8.360 nan 0.000 0.518 310 G N 0.190 108.987 108.800 -0.005 0.000 2.479 310 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.686 310 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.686 310 G C -1.562 173.329 174.900 -0.015 0.000 1.295 310 G CA -0.450 44.645 45.100 -0.009 0.000 0.922 310 G HN 0.165 nan 8.290 nan 0.000 0.582 311 N N 0.332 119.023 118.700 -0.016 0.000 2.277 311 N HA 0.566 5.306 4.740 -0.000 0.000 0.286 311 N C -1.049 174.472 175.510 0.017 0.000 1.140 311 N CA -0.562 52.466 53.050 -0.037 0.000 0.799 311 N CB 2.067 40.522 38.487 -0.053 0.000 1.596 311 N HN 0.945 nan 8.380 nan 0.000 0.473 312 H N -1.141 117.916 119.070 -0.022 0.000 2.851 312 H HA 0.393 4.949 4.556 -0.000 0.000 0.372 312 H C -1.131 174.260 175.328 0.106 0.000 1.158 312 H CA -0.697 55.352 56.048 0.001 0.000 1.159 312 H CB 2.151 31.855 29.762 -0.097 0.000 1.757 312 H HN 0.255 nan 8.280 nan 0.000 0.546 313 K N 3.015 123.618 120.400 0.338 0.000 2.368 313 K HA 0.200 4.520 4.320 -0.000 0.000 0.282 313 K C -2.333 174.417 176.600 0.250 0.000 1.035 313 K CA -1.452 54.955 56.287 0.199 0.000 0.973 313 K CB 0.521 33.119 32.500 0.164 0.000 0.957 313 K HN 0.419 nan 8.250 nan 0.000 0.474 314 P HA 0.005 nan 4.420 nan 0.000 0.269 314 P C -0.828 176.526 177.300 0.091 0.000 1.209 314 P CA 0.217 63.385 63.100 0.112 0.000 0.776 314 P CB 0.592 32.312 31.700 0.033 0.000 0.876 315 E N -2.212 118.042 120.200 0.089 0.000 3.916 315 E HA -0.153 4.197 4.350 -0.000 0.000 0.331 315 E C -0.556 176.045 176.600 0.002 0.000 0.729 315 E CA 1.028 57.450 56.400 0.038 0.000 1.222 315 E CB -2.003 27.706 29.700 0.015 0.000 1.633 315 E HN 0.478 nan 8.360 nan 0.000 0.437 316 T N 1.365 115.919 114.554 0.001 0.000 2.753 316 T HA 0.258 4.608 4.350 -0.000 0.000 0.297 316 T C -0.487 174.108 174.700 -0.175 0.000 0.981 316 T CA -0.473 61.527 62.100 -0.167 0.000 0.956 316 T CB 0.994 69.647 68.868 -0.358 0.000 0.936 316 T HN 0.093 nan 8.240 nan 0.000 0.463 317 D N 2.023 122.339 120.400 -0.140 0.000 2.393 317 D HA 0.139 4.778 4.640 -0.000 0.000 0.232 317 D C 0.161 176.403 176.300 -0.096 0.000 1.192 317 D CA -0.332 53.633 54.000 -0.059 0.000 0.882 317 D CB 0.312 41.091 40.800 -0.034 0.000 1.038 317 D HN 0.498 nan 8.370 nan 0.000 0.499 318 Y N 2.637 122.909 120.300 -0.047 0.000 2.632 318 Y HA 0.144 4.694 4.550 -0.000 0.000 0.301 318 Y C 0.513 176.393 175.900 -0.033 0.000 1.172 318 Y CA 0.173 58.249 58.100 -0.038 0.000 1.328 318 Y CB -0.072 38.356 38.460 -0.053 0.000 1.016 318 Y HN 0.312 nan 8.280 nan 0.000 0.529 319 L N 0.000 121.265 121.223 0.071 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.862 54.840 0.037 0.000 0.813 319 L CB 0.000 42.074 42.059 0.025 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502