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 3e8q_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTA 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 TKREGNHK 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 0.000 176.743 176.600 0.238 0.000 0.988 6 K CA 0.000 56.370 56.287 0.139 0.000 0.838 6 K CB 0.000 32.525 32.500 0.042 0.000 1.064 7 P HA 0.468 nan 4.420 nan 0.000 0.285 7 P C -0.656 176.705 177.300 0.103 0.000 1.280 7 P CA -0.572 62.612 63.100 0.140 0.000 0.862 7 P CB 1.081 32.825 31.700 0.074 0.000 1.153 8 I N 0.669 121.238 120.570 -0.002 0.000 2.740 8 I HA 0.499 4.654 4.170 -0.025 0.000 0.303 8 I C -0.017 176.054 176.117 -0.078 0.000 1.044 8 I CA -0.920 60.303 61.300 -0.127 0.000 1.064 8 I CB 1.547 39.295 38.000 -0.419 0.000 1.249 8 I HN 0.481 nan 8.210 nan 0.000 0.433 9 E N 4.023 124.188 120.200 -0.059 0.000 2.432 9 E HA 0.435 4.770 4.350 -0.025 0.000 0.272 9 E C -1.650 174.950 176.600 -0.001 0.000 0.937 9 E CA -0.505 55.889 56.400 -0.010 0.000 0.812 9 E CB 1.066 30.789 29.700 0.038 0.000 1.377 9 E HN 0.338 nan 8.360 nan 0.000 0.399 10 I N 5.161 125.726 120.570 -0.009 0.000 2.471 10 I HA 0.181 4.336 4.170 -0.025 0.000 0.286 10 I C -0.085 176.059 176.117 0.044 0.000 1.079 10 I CA 0.196 61.499 61.300 0.005 0.000 1.398 10 I CB 0.718 38.712 38.000 -0.011 0.000 1.403 10 I HN 0.594 nan 8.210 nan 0.000 0.530 11 I N 6.458 127.042 120.570 0.024 0.000 2.428 11 I HA 0.331 4.486 4.170 -0.025 0.000 0.279 11 I C 0.818 176.939 176.117 0.006 0.000 1.040 11 I CA -0.532 60.760 61.300 -0.014 0.000 1.171 11 I CB 0.975 38.919 38.000 -0.092 0.000 1.312 11 I HN 0.679 nan 8.210 nan 0.000 0.470 12 G N 4.385 113.196 108.800 0.019 0.000 2.432 12 G HA2 0.416 4.360 3.960 -0.025 0.000 0.239 12 G HA3 0.416 4.360 3.960 -0.025 0.000 0.239 12 G C 0.092 175.021 174.900 0.049 0.000 1.291 12 G CA -0.119 45.000 45.100 0.031 0.000 0.863 12 G HN 0.774 nan 8.290 nan 0.000 0.560 13 A N 3.659 126.558 122.820 0.131 0.000 3.453 13 A HA 0.578 4.883 4.320 -0.025 0.000 0.262 13 A C -1.899 175.922 177.584 0.395 0.000 1.026 13 A CA -0.810 51.415 52.037 0.313 0.000 0.938 13 A CB 1.273 20.455 19.000 0.302 0.000 1.246 13 A HN 0.490 nan 8.150 nan 0.000 0.546 14 P HA 0.043 nan 4.420 nan 0.000 0.262 14 P C -0.137 177.434 177.300 0.452 0.000 1.647 14 P CA 0.130 63.393 63.100 0.273 0.000 0.865 14 P CB -0.619 31.157 31.700 0.126 0.000 1.834 15 F N 0.953 121.148 119.950 0.410 0.000 2.390 15 F HA 0.352 4.864 4.527 -0.026 0.000 0.307 15 F C 1.661 177.533 175.800 0.119 0.000 1.227 15 F CA 0.174 58.318 58.000 0.239 0.000 1.179 15 F CB 1.363 40.288 39.000 -0.126 0.000 1.280 15 F HN -0.047 nan 8.300 nan 0.000 0.548 16 S N 0.279 115.452 115.700 -0.878 0.000 2.786 16 S HA 0.074 4.529 4.470 -0.025 0.000 0.269 16 S C 1.315 175.569 174.600 -0.576 0.000 1.040 16 S CA -0.068 57.833 58.200 -0.499 0.000 1.099 16 S CB -0.289 62.753 63.200 -0.264 0.000 0.936 16 S HN 0.512 nan 8.310 nan 0.000 0.450 17 K N 2.230 122.100 120.400 -0.884 0.000 2.455 17 K HA -0.036 4.269 4.320 -0.025 0.000 0.200 17 K C 1.653 178.148 176.600 -0.175 0.000 1.045 17 K CA 1.297 57.324 56.287 -0.433 0.000 0.932 17 K CB -1.121 31.189 32.500 -0.317 0.000 0.754 17 K HN 0.504 nan 8.250 nan 0.000 0.486 18 G N 0.007 108.736 108.800 -0.118 0.000 2.469 18 G HA2 -0.249 3.696 3.960 -0.025 0.000 0.220 18 G HA3 -0.249 3.696 3.960 -0.025 0.000 0.220 18 G C 0.283 175.104 174.900 -0.132 0.000 1.136 18 G CA 1.167 46.302 45.100 0.059 0.000 0.759 18 G HN 0.446 nan 8.290 nan 0.000 0.562 19 Q N -1.616 118.027 119.800 -0.261 0.000 2.501 19 Q HA 0.554 4.879 4.340 -0.025 0.000 0.288 19 Q C -2.396 173.471 176.000 -0.221 0.000 1.051 19 Q CA -1.982 53.558 55.803 -0.438 0.000 0.788 19 Q CB 0.739 28.933 28.738 -0.908 0.000 1.469 19 Q HN -0.080 nan 8.270 nan 0.000 0.416 20 P HA -0.167 nan 4.420 nan 0.000 0.208 20 P C -0.508 176.750 177.300 -0.069 0.000 1.180 20 P CA 1.161 64.207 63.100 -0.090 0.000 0.935 20 P CB 0.078 31.740 31.700 -0.063 0.000 0.785 21 R N -0.369 120.098 120.500 -0.054 0.000 2.802 21 R HA 0.317 4.642 4.340 -0.025 0.000 0.264 21 R C 0.891 177.168 176.300 -0.038 0.000 0.996 21 R CA 0.969 57.051 56.100 -0.030 0.000 1.123 21 R CB -0.515 29.781 30.300 -0.007 0.000 0.996 21 R HN 0.249 nan 8.270 nan 0.000 0.444 22 G N -1.698 107.087 108.800 -0.025 0.000 2.569 22 G HA2 0.521 4.466 3.960 -0.025 0.000 0.300 22 G HA3 0.521 4.466 3.960 -0.025 0.000 0.300 22 G C 0.083 174.976 174.900 -0.012 0.000 1.269 22 G CA -0.346 44.737 45.100 -0.029 0.000 0.959 22 G HN 0.709 nan 8.290 nan 0.000 0.478 23 G N -1.778 107.016 108.800 -0.010 0.000 2.198 23 G HA2 -0.108 3.837 3.960 -0.025 0.000 0.156 23 G HA3 -0.108 3.837 3.960 -0.025 0.000 0.156 23 G C 0.883 175.791 174.900 0.014 0.000 1.012 23 G CA 0.670 45.773 45.100 0.003 0.000 0.692 23 G HN 1.452 nan 8.290 nan 0.000 0.492 24 V N 1.113 121.034 119.914 0.012 0.000 3.129 24 V HA 0.066 4.171 4.120 -0.025 0.000 0.259 24 V C 2.459 178.583 176.094 0.049 0.000 1.116 24 V CA 1.854 64.174 62.300 0.033 0.000 1.127 24 V CB 0.022 31.869 31.823 0.039 0.000 0.742 24 V HN 0.599 nan 8.190 nan 0.000 0.474 25 E N 1.618 121.843 120.200 0.041 0.000 2.418 25 E HA -0.175 4.160 4.350 -0.025 0.000 0.197 25 E C 1.540 178.173 176.600 0.055 0.000 1.026 25 E CA 0.773 57.215 56.400 0.070 0.000 0.862 25 E CB -0.265 29.474 29.700 0.065 0.000 0.799 25 E HN 0.583 nan 8.360 nan 0.000 0.518 26 K N 0.731 121.153 120.400 0.037 0.000 2.487 26 K HA 0.095 4.399 4.320 -0.025 0.000 0.192 26 K C 1.908 178.525 176.600 0.029 0.000 1.027 26 K CA 0.452 56.756 56.287 0.028 0.000 1.054 26 K CB 0.136 32.647 32.500 0.019 0.000 0.824 26 K HN 0.237 nan 8.250 nan 0.000 0.510 27 G N 2.884 111.707 108.800 0.038 0.000 2.480 27 G HA2 -0.203 3.741 3.960 -0.025 0.000 0.216 27 G HA3 -0.203 3.741 3.960 -0.025 0.000 0.216 27 G C -1.016 173.901 174.900 0.029 0.000 1.200 27 G CA 0.602 45.722 45.100 0.035 0.000 0.782 27 G HN 0.198 nan 8.290 nan 0.000 0.554 28 P HA -0.020 nan 4.420 nan 0.000 0.219 28 P C 2.057 179.367 177.300 0.017 0.000 1.146 28 P CA 1.756 64.873 63.100 0.028 0.000 0.808 28 P CB -0.062 31.660 31.700 0.037 0.000 0.779 29 A N -0.059 122.771 122.820 0.017 0.000 1.855 29 A HA -0.054 4.250 4.320 -0.025 0.000 0.215 29 A C 2.288 179.877 177.584 0.008 0.000 1.191 29 A CA 1.937 53.980 52.037 0.010 0.000 0.613 29 A CB -1.570 17.436 19.000 0.011 0.000 0.829 29 A HN 0.178 nan 8.150 nan 0.000 0.442 30 A N 0.030 122.856 122.820 0.010 0.000 1.845 30 A HA -0.084 4.221 4.320 -0.025 0.000 0.215 30 A C 2.193 179.780 177.584 0.005 0.000 1.195 30 A CA 1.611 53.653 52.037 0.008 0.000 0.616 30 A CB -0.890 18.117 19.000 0.011 0.000 0.832 30 A HN 0.471 nan 8.150 nan 0.000 0.443 31 L N -1.071 120.154 121.223 0.004 0.000 1.990 31 L HA -0.276 4.048 4.340 -0.025 0.000 0.213 31 L C 2.937 179.805 176.870 -0.004 0.000 1.072 31 L CA 1.996 56.834 54.840 -0.002 0.000 0.755 31 L CB -0.629 41.427 42.059 -0.004 0.000 0.889 31 L HN 0.369 nan 8.230 nan 0.000 0.432 32 R N 0.183 120.681 120.500 -0.002 0.000 2.081 32 R HA -0.204 4.120 4.340 -0.025 0.000 0.235 32 R C 2.336 178.633 176.300 -0.005 0.000 1.131 32 R CA 1.517 57.614 56.100 -0.005 0.000 0.960 32 R CB -0.307 29.991 30.300 -0.003 0.000 0.856 32 R HN 0.119 nan 8.270 nan 0.000 0.436 33 K N 1.095 121.494 120.400 -0.002 0.000 2.280 33 K HA -0.066 4.238 4.320 -0.025 0.000 0.202 33 K C 1.314 177.913 176.600 -0.002 0.000 1.047 33 K CA 1.487 57.773 56.287 -0.001 0.000 0.942 33 K CB -0.098 32.403 32.500 0.001 0.000 0.739 33 K HN 0.159 nan 8.250 nan 0.000 0.457 34 A N -0.117 122.702 122.820 -0.002 0.000 2.276 34 A HA 0.325 4.630 4.320 -0.025 0.000 0.212 34 A C 1.178 178.759 177.584 -0.003 0.000 1.230 34 A CA 0.442 52.478 52.037 -0.001 0.000 0.844 34 A CB -0.893 18.107 19.000 0.000 0.000 0.860 34 A HN 0.509 nan 8.150 nan 0.000 0.486 35 G N -0.907 107.889 108.800 -0.006 0.000 2.221 35 G HA2 -0.274 3.671 3.960 -0.025 0.000 0.265 35 G HA3 -0.274 3.671 3.960 -0.025 0.000 0.265 35 G C 0.681 175.573 174.900 -0.013 0.000 1.041 35 G CA 0.564 45.659 45.100 -0.009 0.000 0.807 35 G HN 0.790 nan 8.290 nan 0.000 0.502 36 L N 0.196 121.410 121.223 -0.015 0.000 1.970 36 L HA -0.044 4.281 4.340 -0.025 0.000 0.212 36 L C 2.854 179.703 176.870 -0.035 0.000 1.071 36 L CA 2.865 57.692 54.840 -0.022 0.000 0.751 36 L CB -0.747 41.300 42.059 -0.021 0.000 0.889 36 L HN 0.331 nan 8.230 nan 0.000 0.432 37 V N -0.540 119.352 119.914 -0.037 0.000 2.594 37 V HA -0.216 3.889 4.120 -0.025 0.000 0.253 37 V C 2.504 178.572 176.094 -0.044 0.000 1.069 37 V CA 1.536 63.806 62.300 -0.050 0.000 1.082 37 V CB -0.760 31.039 31.823 -0.040 0.000 0.680 37 V HN 0.429 nan 8.190 nan 0.000 0.469 38 E N 0.234 120.416 120.200 -0.030 0.000 2.158 38 E HA -0.081 4.253 4.350 -0.025 0.000 0.191 38 E C 2.238 178.825 176.600 -0.023 0.000 0.982 38 E CA 0.911 57.297 56.400 -0.024 0.000 0.823 38 E CB -0.141 29.550 29.700 -0.016 0.000 0.766 38 E HN 0.571 nan 8.360 nan 0.000 0.468 39 K N -0.180 120.206 120.400 -0.023 0.000 2.137 39 K HA 0.104 4.409 4.320 -0.025 0.000 0.202 39 K C 2.109 178.692 176.600 -0.029 0.000 1.052 39 K CA 0.342 56.618 56.287 -0.018 0.000 0.961 39 K CB 0.006 32.499 32.500 -0.012 0.000 0.741 39 K HN 0.069 nan 8.250 nan 0.000 0.452 40 L N 1.507 122.697 121.223 -0.054 0.000 2.083 40 L HA -0.197 4.128 4.340 -0.025 0.000 0.209 40 L C 2.261 179.076 176.870 -0.091 0.000 1.083 40 L CA 1.398 56.176 54.840 -0.103 0.000 0.752 40 L CB -0.169 41.783 42.059 -0.178 0.000 0.899 40 L HN 0.148 nan 8.230 nan 0.000 0.433 41 K N -0.121 120.242 120.400 -0.062 0.000 2.097 41 K HA -0.185 4.120 4.320 -0.025 0.000 0.205 41 K C 1.688 178.283 176.600 -0.009 0.000 1.050 41 K CA 1.102 57.368 56.287 -0.035 0.000 0.938 41 K CB -0.061 32.421 32.500 -0.030 0.000 0.718 41 K HN 0.326 nan 8.250 nan 0.000 0.442 42 E N 0.912 121.106 120.200 -0.010 0.000 2.501 42 E HA -0.099 4.235 4.350 -0.025 0.000 0.203 42 E C 0.555 177.163 176.600 0.013 0.000 1.072 42 E CA 0.678 57.078 56.400 0.000 0.000 0.885 42 E CB -0.121 29.578 29.700 -0.002 0.000 0.813 42 E HN 0.396 nan 8.360 nan 0.000 0.556 43 T N -1.788 112.785 114.554 0.032 0.000 2.849 43 T HA 0.093 4.428 4.350 -0.025 0.000 0.276 43 T C 0.798 175.552 174.700 0.090 0.000 0.971 43 T CA -0.870 61.278 62.100 0.080 0.000 0.949 43 T CB 1.168 70.125 68.868 0.147 0.000 1.093 43 T HN 0.110 nan 8.240 nan 0.000 0.545 44 E N -0.097 120.158 120.200 0.092 0.000 2.322 44 E HA 0.111 4.446 4.350 -0.025 0.000 0.195 44 E C -1.076 175.429 176.600 -0.158 0.000 1.198 44 E CA -0.351 56.024 56.400 -0.041 0.000 1.132 44 E CB -0.565 29.078 29.700 -0.095 0.000 1.213 44 E HN 0.631 nan 8.360 nan 0.000 0.450 45 Y N 0.026 120.307 120.300 -0.032 0.000 2.605 45 Y HA 0.379 4.914 4.550 -0.026 0.000 0.343 45 Y C 0.232 176.088 175.900 -0.073 0.000 1.036 45 Y CA -1.304 56.765 58.100 -0.051 0.000 1.065 45 Y CB 1.595 39.992 38.460 -0.105 0.000 1.288 45 Y HN -0.010 nan 8.280 nan 0.000 0.481 46 N N 0.428 119.201 118.700 0.122 0.000 2.370 46 N HA 0.631 5.355 4.740 -0.025 0.000 0.303 46 N C -1.588 173.922 175.510 0.001 0.000 1.103 46 N CA -0.487 52.585 53.050 0.036 0.000 0.848 46 N CB 2.300 40.800 38.487 0.022 0.000 1.235 46 N HN 0.263 nan 8.380 nan 0.000 0.496 47 V N 1.256 121.151 119.914 -0.033 0.000 2.588 47 V HA 0.475 4.580 4.120 -0.025 0.000 0.304 47 V C 0.091 176.159 176.094 -0.043 0.000 1.042 47 V CA -0.878 61.383 62.300 -0.066 0.000 0.877 47 V CB 2.240 34.001 31.823 -0.103 0.000 0.996 47 V HN 0.519 nan 8.190 nan 0.000 0.425 48 R N 2.808 123.287 120.500 -0.036 0.000 2.360 48 R HA 0.323 4.648 4.340 -0.025 0.000 0.318 48 R C -1.283 175.011 176.300 -0.010 0.000 0.950 48 R CA -0.435 55.653 56.100 -0.020 0.000 0.837 48 R CB 1.537 31.832 30.300 -0.008 0.000 1.165 48 R HN 0.851 nan 8.270 nan 0.000 0.458 49 D N 2.246 122.639 120.400 -0.012 0.000 2.312 49 D HA -0.001 4.624 4.640 -0.025 0.000 0.252 49 D C 0.628 176.948 176.300 0.034 0.000 1.150 49 D CA 0.032 54.038 54.000 0.009 0.000 0.870 49 D CB 0.793 41.589 40.800 -0.006 0.000 1.153 49 D HN 0.590 nan 8.370 nan 0.000 0.457 50 H N 3.547 122.603 119.070 -0.024 0.000 2.551 50 H HA 0.142 4.682 4.556 -0.026 0.000 0.266 50 H C 0.724 176.035 175.328 -0.028 0.000 0.977 50 H CA 1.132 57.167 56.048 -0.021 0.000 1.163 50 H CB 0.109 29.863 29.762 -0.012 0.000 1.381 50 H HN 0.700 nan 8.280 nan 0.000 0.581 51 G N 1.353 110.225 108.800 0.119 0.000 2.846 51 G HA2 -0.245 3.700 3.960 -0.025 0.000 0.660 51 G HA3 -0.245 3.700 3.960 -0.025 0.000 0.660 51 G C -1.049 173.906 174.900 0.093 0.000 1.464 51 G CA -0.106 45.036 45.100 0.070 0.000 0.891 51 G HN 0.418 nan 8.290 nan 0.000 0.552 52 D N -0.053 120.357 120.400 0.017 0.000 2.372 52 D HA 0.460 5.084 4.640 -0.025 0.000 0.243 52 D C 1.310 177.547 176.300 -0.106 0.000 1.121 52 D CA -0.057 53.918 54.000 -0.042 0.000 0.898 52 D CB 0.691 41.455 40.800 -0.060 0.000 1.202 52 D HN 0.509 nan 8.370 nan 0.000 0.428 53 L N 0.778 121.850 121.223 -0.251 0.000 2.439 53 L HA 0.479 4.803 4.340 -0.025 0.000 0.261 53 L C 0.424 176.921 176.870 -0.621 0.000 1.153 53 L CA -0.829 53.765 54.840 -0.410 0.000 0.808 53 L CB 0.751 42.491 42.059 -0.531 0.000 1.126 53 L HN 0.346 nan 8.230 nan 0.000 0.460 54 A N 2.538 125.090 122.820 -0.447 0.000 2.277 54 A HA 0.623 4.927 4.320 -0.025 0.000 0.318 54 A C -0.895 176.543 177.584 -0.244 0.000 1.339 54 A CA -0.434 51.411 52.037 -0.321 0.000 0.875 54 A CB -0.064 18.856 19.000 -0.134 0.000 1.158 54 A HN 0.403 nan 8.150 nan 0.000 0.514 55 F N 2.434 122.412 119.950 0.046 0.000 2.420 55 F HA 0.397 4.909 4.527 -0.026 0.000 0.352 55 F C 0.828 176.655 175.800 0.044 0.000 1.108 55 F CA -0.965 57.061 58.000 0.044 0.000 1.162 55 F CB 1.233 40.316 39.000 0.139 0.000 1.118 55 F HN 0.446 nan 8.300 nan 0.000 0.510 56 V N 0.190 120.225 119.914 0.203 0.000 2.614 56 V HA 0.288 4.393 4.120 -0.025 0.000 0.291 56 V C -0.086 176.078 176.094 0.117 0.000 1.049 56 V CA -0.570 61.797 62.300 0.110 0.000 1.038 56 V CB 1.245 33.097 31.823 0.048 0.000 0.980 56 V HN 0.707 nan 8.190 nan 0.000 0.481 57 D N 4.024 124.483 120.400 0.099 0.000 2.443 57 D HA 0.273 4.897 4.640 -0.025 0.000 0.221 57 D C -0.101 176.232 176.300 0.055 0.000 1.097 57 D CA -0.233 53.823 54.000 0.093 0.000 0.865 57 D CB 1.659 42.512 40.800 0.088 0.000 1.034 57 D HN 0.589 nan 8.370 nan 0.000 0.511 58 V N 5.994 125.933 119.914 0.041 0.000 2.506 58 V HA -0.023 4.082 4.120 -0.025 0.000 0.296 58 V C -1.799 174.314 176.094 0.031 0.000 1.004 58 V CA -0.704 61.610 62.300 0.023 0.000 1.150 58 V CB -0.088 31.739 31.823 0.007 0.000 0.911 58 V HN 0.443 nan 8.190 nan 0.000 0.476 59 P HA 0.084 nan 4.420 nan 0.000 0.269 59 P C 0.563 177.882 177.300 0.031 0.000 1.209 59 P CA 0.093 63.209 63.100 0.027 0.000 0.776 59 P CB 0.139 31.852 31.700 0.022 0.000 0.876 60 N N 0.738 119.457 118.700 0.032 0.000 2.710 60 N HA -0.235 4.490 4.740 -0.025 0.000 0.249 60 N C -0.495 175.042 175.510 0.045 0.000 1.059 60 N CA 0.448 53.520 53.050 0.035 0.000 0.720 60 N CB -1.374 37.132 38.487 0.033 0.000 0.983 60 N HN 0.369 nan 8.380 nan 0.000 0.544 61 D N 0.431 120.860 120.400 0.048 0.000 2.376 61 D HA 0.006 4.631 4.640 -0.025 0.000 0.278 61 D C -0.678 175.667 176.300 0.075 0.000 1.384 61 D CA 0.462 54.499 54.000 0.062 0.000 1.033 61 D CB -0.089 40.749 40.800 0.063 0.000 1.102 61 D HN 0.301 nan 8.370 nan 0.000 0.530 62 S N 5.116 120.868 115.700 0.087 0.000 2.448 62 S HA 0.208 4.663 4.470 -0.025 0.000 0.279 62 S C -2.194 172.487 174.600 0.134 0.000 1.195 62 S CA -1.256 57.001 58.200 0.095 0.000 1.051 62 S CB 1.144 64.400 63.200 0.092 0.000 0.948 62 S HN 0.348 nan 8.310 nan 0.000 0.493 63 P HA -0.038 nan 4.420 nan 0.000 0.250 63 P C -0.260 177.141 177.300 0.168 0.000 1.198 63 P CA -0.034 63.150 63.100 0.140 0.000 1.118 63 P CB -0.459 31.293 31.700 0.087 0.000 1.208 64 F N 4.630 124.641 119.950 0.102 0.000 2.546 64 F HA -0.100 4.412 4.527 -0.025 0.000 0.388 64 F C 1.537 177.396 175.800 0.098 0.000 1.051 64 F CA 0.694 58.758 58.000 0.108 0.000 1.130 64 F CB -0.224 38.865 39.000 0.150 0.000 1.044 64 F HN 0.524 nan 8.300 nan 0.000 0.553 65 Q N 3.054 122.562 119.800 -0.487 0.000 2.108 65 Q HA -0.374 3.951 4.340 -0.025 0.000 0.376 65 Q C 1.275 177.206 176.000 -0.115 0.000 1.048 65 Q CA 2.520 58.094 55.803 -0.382 0.000 0.965 65 Q CB -1.324 27.097 28.738 -0.529 0.000 2.066 65 Q HN 0.773 nan 8.270 nan 0.000 0.828 66 I N 0.193 120.744 120.570 -0.032 0.000 3.300 66 I HA 0.032 4.187 4.170 -0.025 0.000 0.279 66 I C 0.609 176.783 176.117 0.094 0.000 1.172 66 I CA 0.133 61.451 61.300 0.029 0.000 1.431 66 I CB 0.558 38.576 38.000 0.029 0.000 1.240 66 I HN 0.099 nan 8.210 nan 0.000 0.453 67 V N 4.531 124.548 119.914 0.171 0.000 2.613 67 V HA -0.169 3.936 4.120 -0.025 0.000 0.289 67 V C 0.492 176.712 176.094 0.210 0.000 0.985 67 V CA 0.708 63.148 62.300 0.232 0.000 1.181 67 V CB -1.467 30.582 31.823 0.377 0.000 0.883 67 V HN 0.267 nan 8.190 nan 0.000 0.465 68 K N 4.497 124.989 120.400 0.153 0.000 2.202 68 K HA 0.183 4.488 4.320 -0.025 0.000 0.264 68 K C 0.816 177.506 176.600 0.151 0.000 1.010 68 K CA -0.538 55.822 56.287 0.122 0.000 0.940 68 K CB 0.158 32.701 32.500 0.071 0.000 0.983 68 K HN 0.699 nan 8.250 nan 0.000 0.475 69 N N 2.000 120.777 118.700 0.128 0.000 2.691 69 N HA -0.152 4.573 4.740 -0.025 0.000 0.277 69 N C -1.918 173.704 175.510 0.187 0.000 1.029 69 N CA 0.267 53.396 53.050 0.133 0.000 0.798 69 N CB -0.458 38.091 38.487 0.102 0.000 0.922 69 N HN 0.539 nan 8.380 nan 0.000 0.562 70 P HA -0.108 nan 4.420 nan 0.000 0.219 70 P C 1.192 178.507 177.300 0.024 0.000 1.154 70 P CA 0.950 64.213 63.100 0.273 0.000 0.826 70 P CB 0.353 32.245 31.700 0.320 0.000 0.795 71 R N 0.432 120.939 120.500 0.011 0.000 2.060 71 R HA -0.018 4.307 4.340 -0.025 0.000 0.225 71 R C 2.759 178.991 176.300 -0.112 0.000 1.155 71 R CA 1.793 57.847 56.100 -0.076 0.000 0.930 71 R CB -1.377 28.917 30.300 -0.010 0.000 0.829 71 R HN 0.089 nan 8.270 nan 0.000 0.433 72 S N 0.714 116.409 115.700 -0.007 0.000 2.393 72 S HA -0.197 4.258 4.470 -0.025 0.000 0.234 72 S C 2.148 176.756 174.600 0.013 0.000 1.064 72 S CA 1.861 60.087 58.200 0.044 0.000 1.088 72 S CB -0.496 62.786 63.200 0.136 0.000 0.939 72 S HN 0.105 nan 8.310 nan 0.000 0.448 73 V N 1.434 121.393 119.914 0.074 0.000 2.379 73 V HA -0.071 4.033 4.120 -0.025 0.000 0.245 73 V C 2.661 178.510 176.094 -0.408 0.000 1.044 73 V CA 1.756 64.076 62.300 0.033 0.000 1.036 73 V CB -1.544 30.499 31.823 0.367 0.000 0.664 73 V HN 0.598 nan 8.190 nan 0.000 0.453 74 G N 0.171 108.462 108.800 -0.849 0.000 2.440 74 G HA2 -0.338 3.606 3.960 -0.025 0.000 0.218 74 G HA3 -0.338 3.606 3.960 -0.025 0.000 0.218 74 G C 1.587 176.141 174.900 -0.576 0.000 1.154 74 G CA 1.364 45.655 45.100 -1.350 0.000 0.767 74 G HN 0.476 nan 8.290 nan 0.000 0.552 75 K N 1.180 121.295 120.400 -0.476 0.000 1.984 75 K HA 0.164 4.469 4.320 -0.025 0.000 0.209 75 K C 2.730 179.030 176.600 -0.499 0.000 1.046 75 K CA 1.680 57.707 56.287 -0.433 0.000 0.934 75 K CB -0.935 31.409 32.500 -0.259 0.000 0.717 75 K HN 0.144 nan 8.250 nan 0.000 0.438 76 A N 1.206 123.675 122.820 -0.585 0.000 1.986 76 A HA -0.238 4.067 4.320 -0.025 0.000 0.220 76 A C 2.039 179.116 177.584 -0.845 0.000 1.171 76 A CA 2.077 53.569 52.037 -0.909 0.000 0.640 76 A CB -0.763 17.110 19.000 -1.878 0.000 0.811 76 A HN 0.489 nan 8.150 nan 0.000 0.451 77 N N -0.777 117.511 118.700 -0.687 0.000 2.135 77 N HA -0.147 4.578 4.740 -0.025 0.000 0.186 77 N C 1.855 177.044 175.510 -0.536 0.000 1.027 77 N CA 1.396 54.224 53.050 -0.369 0.000 0.849 77 N CB -0.305 38.216 38.487 0.057 0.000 1.002 77 N HN 0.782 nan 8.380 nan 0.000 0.425 78 E N 1.337 120.873 120.200 -1.106 0.000 2.147 78 E HA -0.275 4.059 4.350 -0.025 0.000 0.199 78 E C 1.926 178.065 176.600 -0.769 0.000 1.005 78 E CA 1.346 56.682 56.400 -1.773 0.000 0.810 78 E CB -0.044 28.617 29.700 -1.732 0.000 0.736 78 E HN 0.364 nan 8.360 nan 0.000 0.460 79 Q N -0.077 119.437 119.800 -0.477 0.000 2.079 79 Q HA -0.178 4.147 4.340 -0.025 0.000 0.200 79 Q C 2.306 178.231 176.000 -0.124 0.000 0.974 79 Q CA 1.204 56.876 55.803 -0.218 0.000 0.840 79 Q CB -0.064 28.633 28.738 -0.068 0.000 0.898 79 Q HN 0.375 nan 8.270 nan 0.000 0.430 80 L N 0.727 121.884 121.223 -0.109 0.000 1.994 80 L HA -0.093 4.232 4.340 -0.025 0.000 0.208 80 L C 2.312 179.173 176.870 -0.015 0.000 1.071 80 L CA 2.240 57.065 54.840 -0.025 0.000 0.745 80 L CB -1.015 41.050 42.059 0.010 0.000 0.892 80 L HN 0.267 nan 8.230 nan 0.000 0.431 81 A N -0.438 122.378 122.820 -0.006 0.000 1.892 81 A HA -0.246 4.059 4.320 -0.025 0.000 0.218 81 A C 2.473 180.081 177.584 0.039 0.000 1.188 81 A CA 2.371 54.459 52.037 0.084 0.000 0.631 81 A CB -1.370 17.763 19.000 0.221 0.000 0.822 81 A HN 0.602 nan 8.150 nan 0.000 0.447 82 A N -0.771 122.028 122.820 -0.035 0.000 1.903 82 A HA -0.114 4.190 4.320 -0.025 0.000 0.219 82 A C 2.261 179.846 177.584 0.002 0.000 1.191 82 A CA 2.261 54.283 52.037 -0.024 0.000 0.638 82 A CB -1.047 17.911 19.000 -0.070 0.000 0.823 82 A HN 0.526 nan 8.150 nan 0.000 0.451 83 V N -0.586 119.317 119.914 -0.018 0.000 2.488 83 V HA -0.161 3.944 4.120 -0.025 0.000 0.246 83 V C 2.501 178.592 176.094 -0.006 0.000 1.046 83 V CA 1.682 63.967 62.300 -0.026 0.000 1.053 83 V CB -0.513 31.227 31.823 -0.137 0.000 0.679 83 V HN 0.374 nan 8.190 nan 0.000 0.458 84 V N 0.544 120.465 119.914 0.012 0.000 2.515 84 V HA -0.167 3.937 4.120 -0.025 0.000 0.250 84 V C 2.632 178.771 176.094 0.076 0.000 1.058 84 V CA 1.736 64.064 62.300 0.046 0.000 1.064 84 V CB -1.037 30.837 31.823 0.085 0.000 0.675 84 V HN 0.536 nan 8.190 nan 0.000 0.461 85 A N 0.074 122.942 122.820 0.080 0.000 1.968 85 A HA -0.162 4.142 4.320 -0.025 0.000 0.217 85 A C 2.197 179.822 177.584 0.068 0.000 1.169 85 A CA 1.649 53.738 52.037 0.087 0.000 0.638 85 A CB -0.334 18.714 19.000 0.081 0.000 0.812 85 A HN 0.514 nan 8.150 nan 0.000 0.446 86 E N 0.434 120.670 120.200 0.060 0.000 2.047 86 E HA -0.147 4.188 4.350 -0.025 0.000 0.191 86 E C 2.181 178.821 176.600 0.067 0.000 0.987 86 E CA 2.365 58.800 56.400 0.059 0.000 0.799 86 E CB -0.660 29.079 29.700 0.065 0.000 0.752 86 E HN 0.615 nan 8.360 nan 0.000 0.449 87 T N -1.506 113.094 114.554 0.077 0.000 2.821 87 T HA -0.113 4.222 4.350 -0.025 0.000 0.267 87 T C 1.822 176.568 174.700 0.077 0.000 1.046 87 T CA 0.970 63.117 62.100 0.079 0.000 1.139 87 T CB -0.243 68.676 68.868 0.084 0.000 0.871 87 T HN 0.024 nan 8.240 nan 0.000 0.454 88 Q N 1.244 121.095 119.800 0.085 0.000 2.084 88 Q HA -0.042 4.283 4.340 -0.025 0.000 0.202 88 Q C 2.308 178.371 176.000 0.104 0.000 0.978 88 Q CA 1.445 57.321 55.803 0.122 0.000 0.844 88 Q CB -0.430 28.412 28.738 0.174 0.000 0.898 88 Q HN 0.683 nan 8.270 nan 0.000 0.426 89 K N 0.609 121.049 120.400 0.066 0.000 2.360 89 K HA -0.115 4.189 4.320 -0.025 0.000 0.201 89 K C 0.918 177.542 176.600 0.041 0.000 1.046 89 K CA 0.935 57.242 56.287 0.034 0.000 0.940 89 K CB 0.144 32.662 32.500 0.031 0.000 0.748 89 K HN 0.149 nan 8.250 nan 0.000 0.465 90 N N -0.109 118.626 118.700 0.057 0.000 2.236 90 N HA 0.025 4.750 4.740 -0.025 0.000 0.196 90 N C 0.120 175.671 175.510 0.068 0.000 1.114 90 N CA 0.858 53.941 53.050 0.054 0.000 0.859 90 N CB 1.147 39.663 38.487 0.049 0.000 0.982 90 N HN 0.341 nan 8.380 nan 0.000 0.493 91 G N 2.015 110.872 108.800 0.095 0.000 2.341 91 G HA2 -0.223 3.721 3.960 -0.025 0.000 0.278 91 G HA3 -0.223 3.721 3.960 -0.025 0.000 0.278 91 G C -0.048 174.920 174.900 0.113 0.000 1.111 91 G CA 0.563 45.735 45.100 0.120 0.000 0.982 91 G HN 0.449 nan 8.290 nan 0.000 0.502 92 T N -1.708 112.913 114.554 0.111 0.000 2.893 92 T HA 0.717 5.052 4.350 -0.025 0.000 0.293 92 T C 0.221 174.976 174.700 0.091 0.000 1.027 92 T CA -1.042 61.116 62.100 0.096 0.000 0.988 92 T CB 1.808 70.717 68.868 0.070 0.000 1.043 92 T HN 0.675 nan 8.240 nan 0.000 0.461 93 I N 3.830 124.458 120.570 0.097 0.000 2.471 93 I HA 0.236 4.391 4.170 -0.025 0.000 0.286 93 I C 0.848 176.993 176.117 0.045 0.000 1.079 93 I CA -0.466 60.889 61.300 0.092 0.000 1.398 93 I CB 1.159 39.269 38.000 0.182 0.000 1.403 93 I HN 0.853 nan 8.210 nan 0.000 0.530 94 S N 6.369 122.075 115.700 0.010 0.000 2.464 94 S HA 0.436 4.891 4.470 -0.025 0.000 0.313 94 S C -0.426 174.192 174.600 0.029 0.000 1.078 94 S CA -0.828 57.376 58.200 0.007 0.000 1.096 94 S CB 0.516 63.706 63.200 -0.016 0.000 1.032 94 S HN 0.320 nan 8.310 nan 0.000 0.498 95 V N 3.970 123.910 119.914 0.043 0.000 2.498 95 V HA 0.299 4.404 4.120 -0.025 0.000 0.279 95 V C 0.059 176.176 176.094 0.039 0.000 1.048 95 V CA -0.639 61.699 62.300 0.064 0.000 0.967 95 V CB 1.272 33.138 31.823 0.072 0.000 0.988 95 V HN 0.762 nan 8.190 nan 0.000 0.473 96 V N 6.780 126.722 119.914 0.047 0.000 2.275 96 V HA 0.321 4.426 4.120 -0.025 0.000 0.272 96 V C 0.046 176.172 176.094 0.053 0.000 1.028 96 V CA -0.409 61.924 62.300 0.055 0.000 0.810 96 V CB 1.143 33.017 31.823 0.086 0.000 1.043 96 V HN 0.637 nan 8.190 nan 0.000 0.453 97 L N 5.197 126.447 121.223 0.044 0.000 2.385 97 L HA 0.604 4.929 4.340 -0.025 0.000 0.281 97 L C 0.945 177.857 176.870 0.071 0.000 1.106 97 L CA 0.434 55.299 54.840 0.041 0.000 0.856 97 L CB 0.307 42.383 42.059 0.029 0.000 1.186 97 L HN 0.726 nan 8.230 nan 0.000 0.453 98 G N 1.751 110.599 108.800 0.079 0.000 3.086 98 G HA2 0.641 4.586 3.960 -0.025 0.000 0.282 98 G HA3 0.641 4.586 3.960 -0.025 0.000 0.282 98 G C -0.017 174.956 174.900 0.122 0.000 1.343 98 G CA 0.081 45.258 45.100 0.128 0.000 0.895 98 G HN 0.578 nan 8.290 nan 0.000 0.557 99 G N -0.663 108.241 108.800 0.173 0.000 3.226 99 G HA2 0.420 4.365 3.960 -0.025 0.000 0.190 99 G HA3 0.420 4.365 3.960 -0.025 0.000 0.190 99 G C -0.147 174.841 174.900 0.148 0.000 1.988 99 G CA 0.609 45.797 45.100 0.147 0.000 0.859 99 G HN 0.868 nan 8.290 nan 0.000 0.631 100 D N -2.297 118.216 120.400 0.188 0.000 2.304 100 D HA 0.138 4.763 4.640 -0.025 0.000 0.247 100 D C 0.819 177.299 176.300 0.301 0.000 1.089 100 D CA -0.416 53.724 54.000 0.233 0.000 0.910 100 D CB 0.900 41.848 40.800 0.247 0.000 1.199 100 D HN 0.510 nan 8.370 nan 0.000 0.426 101 H N 0.040 119.230 119.070 0.200 0.000 2.539 101 H HA -0.163 4.378 4.556 -0.025 0.000 0.292 101 H C 1.589 177.061 175.328 0.241 0.000 1.069 101 H CA 0.828 56.978 56.048 0.170 0.000 1.244 101 H CB 0.398 30.247 29.762 0.144 0.000 1.365 101 H HN 0.538 nan 8.280 nan 0.000 0.575 102 S N -0.428 115.505 115.700 0.388 0.000 2.507 102 S HA -0.101 4.354 4.470 -0.025 0.000 0.235 102 S C 1.731 176.476 174.600 0.243 0.000 0.988 102 S CA 0.491 58.867 58.200 0.293 0.000 0.944 102 S CB -0.005 63.375 63.200 0.300 0.000 0.762 102 S HN 0.298 nan 8.310 nan 0.000 0.526 103 M N 1.251 121.008 119.600 0.261 0.000 2.628 103 M HA 0.357 4.821 4.480 -0.025 0.000 0.232 103 M C 1.911 178.340 176.300 0.216 0.000 1.128 103 M CA 0.204 55.607 55.300 0.171 0.000 1.040 103 M CB -1.295 31.409 32.600 0.173 0.000 1.608 103 M HN 0.574 nan 8.290 nan 0.000 0.507 104 A N -0.207 122.782 122.820 0.282 0.000 2.169 104 A HA 0.067 4.372 4.320 -0.025 0.000 0.212 104 A C 2.135 179.875 177.584 0.261 0.000 1.153 104 A CA 0.397 52.621 52.037 0.312 0.000 0.756 104 A CB -0.417 18.777 19.000 0.322 0.000 0.813 104 A HN 0.407 nan 8.150 nan 0.000 0.471 105 I N -0.314 120.388 120.570 0.220 0.000 2.142 105 I HA -0.201 3.953 4.170 -0.025 0.000 0.240 105 I C 2.700 178.984 176.117 0.278 0.000 1.078 105 I CA 1.439 62.855 61.300 0.193 0.000 1.343 105 I CB -0.532 37.563 38.000 0.158 0.000 1.046 105 I HN 0.392 nan 8.210 nan 0.000 0.405 106 G N -0.688 108.299 108.800 0.311 0.000 2.403 106 G HA2 -0.233 3.712 3.960 -0.025 0.000 0.216 106 G HA3 -0.233 3.712 3.960 -0.025 0.000 0.216 106 G C 1.724 176.753 174.900 0.214 0.000 1.154 106 G CA 0.887 46.168 45.100 0.303 0.000 0.784 106 G HN 0.359 nan 8.290 nan 0.000 0.538 107 S N 0.370 116.190 115.700 0.201 0.000 2.363 107 S HA -0.111 4.343 4.470 -0.025 0.000 0.218 107 S C 2.390 177.091 174.600 0.168 0.000 1.035 107 S CA 1.289 59.621 58.200 0.220 0.000 1.043 107 S CB -0.390 62.995 63.200 0.309 0.000 0.986 107 S HN 0.327 nan 8.310 nan 0.000 0.423 108 I N 0.955 121.547 120.570 0.037 0.000 2.091 108 I HA -0.206 3.948 4.170 -0.025 0.000 0.239 108 I C 2.733 178.852 176.117 0.005 0.000 1.061 108 I CA 1.466 62.645 61.300 -0.202 0.000 1.317 108 I CB -0.911 36.983 38.000 -0.177 0.000 1.031 108 I HN 0.319 nan 8.210 nan 0.000 0.401 109 S N 0.813 116.565 115.700 0.086 0.000 2.389 109 S HA -0.241 4.214 4.470 -0.025 0.000 0.229 109 S C 2.092 176.790 174.600 0.162 0.000 1.048 109 S CA 1.877 60.154 58.200 0.128 0.000 1.117 109 S CB -1.015 62.323 63.200 0.230 0.000 1.020 109 S HN 0.685 nan 8.310 nan 0.000 0.430 110 G N -0.011 108.908 108.800 0.199 0.000 2.469 110 G HA2 -0.290 3.655 3.960 -0.025 0.000 0.220 110 G HA3 -0.290 3.655 3.960 -0.025 0.000 0.220 110 G C 1.175 176.197 174.900 0.204 0.000 1.136 110 G CA 1.366 46.572 45.100 0.177 0.000 0.759 110 G HN 0.716 nan 8.290 nan 0.000 0.562 111 H N 0.456 119.577 119.070 0.086 0.000 2.299 111 H HA 0.080 4.621 4.556 -0.026 0.000 0.302 111 H C 2.883 178.276 175.328 0.108 0.000 1.078 111 H CA 0.860 56.975 56.048 0.112 0.000 1.323 111 H CB 0.060 29.874 29.762 0.086 0.000 1.381 111 H HN 0.331 nan 8.280 nan 0.000 0.498 112 A N 1.208 124.071 122.820 0.071 0.000 2.032 112 A HA -0.206 4.099 4.320 -0.025 0.000 0.221 112 A C 2.373 179.982 177.584 0.041 0.000 1.165 112 A CA 1.455 53.486 52.037 -0.009 0.000 0.645 112 A CB -0.545 18.440 19.000 -0.024 0.000 0.807 112 A HN 0.461 nan 8.150 nan 0.000 0.453 113 R N -0.960 119.586 120.500 0.077 0.000 2.096 113 R HA -0.087 4.238 4.340 -0.025 0.000 0.235 113 R C 1.912 178.227 176.300 0.024 0.000 1.127 113 R CA 1.588 57.724 56.100 0.059 0.000 0.968 113 R CB -0.296 30.052 30.300 0.080 0.000 0.861 113 R HN 0.447 nan 8.270 nan 0.000 0.440 114 V N -0.947 118.981 119.914 0.023 0.000 2.500 114 V HA -0.093 4.011 4.120 -0.025 0.000 0.243 114 V C 0.142 176.080 176.094 -0.260 0.000 1.039 114 V CA 1.214 63.447 62.300 -0.112 0.000 1.053 114 V CB -0.243 31.511 31.823 -0.115 0.000 0.695 114 V HN 0.286 nan 8.190 nan 0.000 0.463 115 H N 0.821 119.917 119.070 0.043 0.000 2.645 115 H HA 0.270 4.811 4.556 -0.025 0.000 0.257 115 H C -1.769 173.529 175.328 -0.051 0.000 1.269 115 H CA -1.681 54.364 56.048 -0.004 0.000 1.409 115 H CB 1.179 30.931 29.762 -0.017 0.000 1.434 115 H HN 0.119 nan 8.280 nan 0.000 0.505 116 P HA -0.170 nan 4.420 nan 0.000 0.220 116 P C 0.760 178.063 177.300 0.006 0.000 1.148 116 P CA 1.150 64.259 63.100 0.015 0.000 0.803 116 P CB 0.525 32.230 31.700 0.009 0.000 0.782 117 D N 0.374 120.790 120.400 0.026 0.000 2.325 117 D HA -0.006 4.619 4.640 -0.025 0.000 0.225 117 D C 0.988 177.281 176.300 -0.011 0.000 1.096 117 D CA -0.200 53.804 54.000 0.007 0.000 0.844 117 D CB -0.510 40.300 40.800 0.017 0.000 0.925 117 D HN 0.058 nan 8.370 nan 0.000 0.513 118 L N 0.750 121.949 121.223 -0.040 0.000 2.468 118 L HA 0.360 4.685 4.340 -0.025 0.000 0.253 118 L C 0.362 177.213 176.870 -0.032 0.000 1.237 118 L CA -1.026 53.766 54.840 -0.079 0.000 0.823 118 L CB -0.610 41.305 42.059 -0.240 0.000 1.124 118 L HN 0.228 nan 8.230 nan 0.000 0.504 119 C N -0.921 118.387 119.300 0.013 0.000 2.971 119 C HA 0.912 5.357 4.460 -0.025 0.000 0.310 119 C C -0.034 175.027 174.990 0.119 0.000 1.285 119 C CA -0.837 58.215 59.018 0.055 0.000 1.593 119 C CB 1.086 28.866 27.740 0.067 0.000 2.076 119 C HN 0.720 nan 8.230 nan 0.000 0.472 120 V N 1.861 121.851 119.914 0.126 0.000 2.540 120 V HA 0.504 4.609 4.120 -0.025 0.000 0.302 120 V C -0.304 175.882 176.094 0.153 0.000 1.035 120 V CA -0.288 62.123 62.300 0.185 0.000 0.873 120 V CB 1.530 33.473 31.823 0.199 0.000 0.992 120 V HN 0.816 nan 8.190 nan 0.000 0.428 121 I N 4.555 125.223 120.570 0.162 0.000 2.428 121 I HA 0.253 4.407 4.170 -0.025 0.000 0.279 121 I C -0.684 175.520 176.117 0.146 0.000 1.040 121 I CA -0.159 61.204 61.300 0.106 0.000 1.171 121 I CB 0.878 38.903 38.000 0.041 0.000 1.312 121 I HN 0.677 nan 8.210 nan 0.000 0.470 122 W N 8.380 129.648 121.300 -0.054 0.000 2.311 122 W HA 0.441 5.086 4.660 -0.025 0.000 0.317 122 W C -1.352 175.186 176.519 0.031 0.000 1.065 122 W CA -0.444 56.903 57.345 0.004 0.000 1.364 122 W CB 1.242 30.656 29.460 -0.078 0.000 1.233 122 W HN 0.073 nan 8.180 nan 0.000 0.409 123 V N 7.322 127.167 119.914 -0.115 0.000 2.364 123 V HA 0.270 4.375 4.120 -0.025 0.000 0.272 123 V C -0.175 175.779 176.094 -0.233 0.000 1.036 123 V CA 0.094 62.233 62.300 -0.268 0.000 0.880 123 V CB 1.099 32.415 31.823 -0.845 0.000 0.991 123 V HN 0.563 nan 8.190 nan 0.000 0.460 124 D N 3.885 124.295 120.400 0.016 0.000 2.755 124 D HA 0.488 5.113 4.640 -0.025 0.000 0.277 124 D C 0.075 176.390 176.300 0.026 0.000 1.261 124 D CA 0.059 54.094 54.000 0.059 0.000 0.759 124 D CB 1.625 42.588 40.800 0.272 0.000 1.279 124 D HN 0.453 nan 8.370 nan 0.000 0.420 125 A N 0.344 123.074 122.820 -0.151 0.000 2.308 125 A HA 0.324 4.629 4.320 -0.025 0.000 0.217 125 A C 0.030 177.327 177.584 -0.479 0.000 1.216 125 A CA 0.536 52.380 52.037 -0.322 0.000 0.864 125 A CB -0.510 18.237 19.000 -0.421 0.000 0.902 125 A HN 0.506 nan 8.150 nan 0.000 0.499 126 H N -2.927 116.200 119.070 0.094 0.000 2.855 126 H HA 0.435 4.976 4.556 -0.025 0.000 0.363 126 H C 1.168 176.497 175.328 0.003 0.000 1.185 126 H CA -0.087 55.983 56.048 0.037 0.000 1.174 126 H CB 1.453 31.256 29.762 0.068 0.000 1.857 126 H HN 0.117 nan 8.280 nan 0.000 0.565 127 T N -3.167 111.370 114.554 -0.029 0.000 3.037 127 T HA 0.038 4.373 4.350 -0.025 0.000 0.252 127 T C 0.131 174.780 174.700 -0.085 0.000 1.073 127 T CA 0.271 62.183 62.100 -0.313 0.000 1.091 127 T CB -0.170 68.431 68.868 -0.444 0.000 0.935 127 T HN 0.661 nan 8.240 nan 0.000 0.488 128 D N 0.540 120.960 120.400 0.032 0.000 2.701 128 D HA -0.153 4.472 4.640 -0.025 0.000 0.235 128 D C 0.060 176.296 176.300 -0.107 0.000 1.155 128 D CA 0.436 54.451 54.000 0.024 0.000 0.649 128 D CB -1.647 39.298 40.800 0.241 0.000 1.050 128 D HN 0.618 nan 8.370 nan 0.000 0.425 129 I N -0.758 119.742 120.570 -0.116 0.000 3.856 129 I HA 0.027 4.181 4.170 -0.025 0.000 0.330 129 I C -0.157 175.874 176.117 -0.143 0.000 1.546 129 I CA -0.288 60.926 61.300 -0.144 0.000 1.132 129 I CB 0.125 38.051 38.000 -0.123 0.000 1.157 129 I HN -0.105 nan 8.210 nan 0.000 0.440 130 N N 2.612 121.240 118.700 -0.120 0.000 2.475 130 N HA 0.070 4.795 4.740 -0.025 0.000 0.267 130 N C 0.236 175.605 175.510 -0.234 0.000 1.169 130 N CA 0.317 53.292 53.050 -0.125 0.000 0.947 130 N CB 1.072 39.519 38.487 -0.068 0.000 1.061 130 N HN 0.277 nan 8.380 nan 0.000 0.466 131 T N -0.545 113.837 114.554 -0.288 0.000 2.904 131 T HA 0.265 4.600 4.350 -0.025 0.000 0.290 131 T C -1.893 172.591 174.700 -0.360 0.000 1.018 131 T CA -1.718 60.047 62.100 -0.558 0.000 1.075 131 T CB 1.492 70.096 68.868 -0.440 0.000 0.986 131 T HN 0.142 nan 8.240 nan 0.000 0.523 132 P HA 0.046 nan 4.420 nan 0.000 0.238 132 P C 0.576 177.888 177.300 0.020 0.000 1.175 132 P CA 0.748 63.807 63.100 -0.068 0.000 0.757 132 P CB -0.105 31.657 31.700 0.103 0.000 0.839 133 L N -2.160 119.052 121.223 -0.020 0.000 2.541 133 L HA 0.051 4.376 4.340 -0.025 0.000 0.187 133 L C 2.166 179.029 176.870 -0.012 0.000 1.098 133 L CA 1.192 56.042 54.840 0.016 0.000 0.846 133 L CB -1.278 40.814 42.059 0.056 0.000 1.151 133 L HN -0.103 nan 8.230 nan 0.000 0.492 134 T N -1.190 113.346 114.554 -0.030 0.000 3.163 134 T HA 0.179 4.514 4.350 -0.025 0.000 0.260 134 T C 0.699 175.381 174.700 -0.031 0.000 1.156 134 T CA 0.246 62.328 62.100 -0.031 0.000 1.072 134 T CB -0.412 68.441 68.868 -0.026 0.000 0.937 134 T HN 0.194 nan 8.240 nan 0.000 0.528 135 A N 1.510 124.310 122.820 -0.032 0.000 2.309 135 A HA 0.590 4.895 4.320 -0.025 0.000 0.290 135 A C 0.533 178.116 177.584 -0.001 0.000 1.206 135 A CA -0.571 51.455 52.037 -0.017 0.000 0.850 135 A CB 0.401 19.393 19.000 -0.014 0.000 1.118 135 A HN 0.400 nan 8.150 nan 0.000 0.523 136 S N 3.481 119.182 115.700 0.001 0.000 2.505 136 S HA 0.514 4.968 4.470 -0.025 0.000 0.276 136 S C 0.474 175.085 174.600 0.018 0.000 1.274 136 S CA 0.453 58.656 58.200 0.005 0.000 1.053 136 S CB -0.543 62.658 63.200 0.001 0.000 0.919 136 S HN 1.697 nan 8.310 nan 0.000 0.490 137 S N 2.459 118.170 115.700 0.018 0.000 3.716 137 S HA -0.094 4.361 4.470 -0.025 0.000 0.741 137 S C 0.248 174.873 174.600 0.042 0.000 1.683 137 S CA 0.289 58.505 58.200 0.026 0.000 1.667 137 S CB -1.145 62.070 63.200 0.026 0.000 0.373 137 S HN 1.554 nan 8.310 nan 0.000 0.933 138 G N 1.231 110.061 108.800 0.050 0.000 4.519 138 G HA2 0.503 4.448 3.960 -0.025 0.000 0.336 138 G HA3 0.503 4.448 3.960 -0.025 0.000 0.336 138 G C -0.767 174.184 174.900 0.085 0.000 1.491 138 G CA -0.485 44.661 45.100 0.077 0.000 1.008 138 G HN 0.468 nan 8.290 nan 0.000 0.515 139 N N 1.966 120.721 118.700 0.092 0.000 2.511 139 N HA 0.187 4.911 4.740 -0.025 0.000 0.249 139 N C 1.420 177.058 175.510 0.213 0.000 0.971 139 N CA -0.513 52.578 53.050 0.069 0.000 0.938 139 N CB 2.348 40.774 38.487 -0.101 0.000 1.131 139 N HN 0.184 nan 8.380 nan 0.000 0.505 140 L N 1.170 122.505 121.223 0.188 0.000 2.351 140 L HA -0.220 4.105 4.340 -0.025 0.000 0.220 140 L C 1.954 178.990 176.870 0.276 0.000 1.127 140 L CA 1.260 56.220 54.840 0.201 0.000 0.786 140 L CB -0.642 41.511 42.059 0.157 0.000 0.914 140 L HN 0.684 nan 8.230 nan 0.000 0.443 141 H N -2.088 117.061 119.070 0.132 0.000 2.570 141 H HA 0.018 4.559 4.556 -0.025 0.000 0.280 141 H C 1.520 176.951 175.328 0.172 0.000 1.038 141 H CA 0.340 56.492 56.048 0.173 0.000 1.186 141 H CB -0.061 29.796 29.762 0.158 0.000 1.339 141 H HN 0.246 nan 8.280 nan 0.000 0.615 142 G N -0.106 108.809 108.800 0.193 0.000 3.695 142 G HA2 0.053 3.997 3.960 -0.025 0.000 0.277 142 G HA3 0.053 3.997 3.960 -0.025 0.000 0.277 142 G C 0.744 175.671 174.900 0.044 0.000 1.001 142 G CA -0.285 44.828 45.100 0.021 0.000 0.837 142 G HN 0.432 nan 8.290 nan 0.000 0.492 143 Q N -0.300 119.556 119.800 0.093 0.000 2.189 143 Q HA 0.100 4.424 4.340 -0.025 0.000 0.223 143 Q C -1.290 174.778 176.000 0.113 0.000 0.828 143 Q CA -0.882 54.954 55.803 0.056 0.000 0.967 143 Q CB 0.785 29.596 28.738 0.122 0.000 1.139 143 Q HN 0.204 nan 8.270 nan 0.000 0.497 144 P HA -0.262 nan 4.420 nan 0.000 0.210 144 P C 1.479 178.785 177.300 0.009 0.000 1.151 144 P CA 1.511 64.680 63.100 0.115 0.000 0.949 144 P CB -0.039 31.788 31.700 0.212 0.000 0.786 145 V N -0.662 119.118 119.914 -0.223 0.000 2.613 145 V HA -0.322 3.783 4.120 -0.025 0.000 0.259 145 V C 2.344 178.334 176.094 -0.173 0.000 1.099 145 V CA 2.166 64.286 62.300 -0.299 0.000 1.115 145 V CB -1.902 29.651 31.823 -0.450 0.000 0.686 145 V HN 0.181 nan 8.190 nan 0.000 0.481 146 A N -0.622 122.094 122.820 -0.172 0.000 1.897 146 A HA -0.069 4.236 4.320 -0.025 0.000 0.215 146 A C 1.933 179.355 177.584 -0.271 0.000 1.181 146 A CA 1.371 53.230 52.037 -0.296 0.000 0.620 146 A CB -0.562 18.101 19.000 -0.562 0.000 0.821 146 A HN 0.475 nan 8.150 nan 0.000 0.443 147 F N -0.124 119.710 119.950 -0.193 0.000 2.407 147 F HA 0.043 4.555 4.527 -0.026 0.000 0.299 147 F C 1.905 177.647 175.800 -0.097 0.000 1.097 147 F CA 0.901 58.829 58.000 -0.120 0.000 1.422 147 F CB -0.158 38.691 39.000 -0.253 0.000 1.067 147 F HN 0.094 nan 8.300 nan 0.000 0.539 148 L N -1.109 120.146 121.223 0.053 0.000 2.253 148 L HA 0.077 4.402 4.340 -0.025 0.000 0.205 148 L C 0.846 177.697 176.870 -0.032 0.000 1.078 148 L CA 0.046 54.885 54.840 -0.002 0.000 0.805 148 L CB -0.237 41.815 42.059 -0.011 0.000 0.963 148 L HN -0.092 nan 8.230 nan 0.000 0.459 149 L N 1.254 122.445 121.223 -0.053 0.000 2.540 149 L HA -0.082 4.243 4.340 -0.025 0.000 0.276 149 L C 1.323 178.172 176.870 -0.034 0.000 1.212 149 L CA 0.313 55.120 54.840 -0.054 0.000 0.893 149 L CB 0.798 42.816 42.059 -0.069 0.000 1.138 149 L HN 0.200 nan 8.230 nan 0.000 0.491 150 K N 2.140 122.518 120.400 -0.036 0.000 2.025 150 K HA -0.161 4.144 4.320 -0.025 0.000 0.207 150 K C 1.512 178.092 176.600 -0.033 0.000 1.049 150 K CA 1.320 57.587 56.287 -0.035 0.000 0.933 150 K CB 0.089 32.568 32.500 -0.034 0.000 0.714 150 K HN 0.526 nan 8.250 nan 0.000 0.438 151 E N 0.715 120.896 120.200 -0.032 0.000 2.331 151 E HA -0.163 4.172 4.350 -0.025 0.000 0.199 151 E C 1.371 177.959 176.600 -0.020 0.000 1.008 151 E CA 0.769 57.151 56.400 -0.029 0.000 0.843 151 E CB -0.020 29.660 29.700 -0.032 0.000 0.761 151 E HN 0.103 nan 8.360 nan 0.000 0.507 152 L N 0.103 121.322 121.223 -0.007 0.000 2.408 152 L HA 0.113 4.438 4.340 -0.025 0.000 0.215 152 L C 0.859 177.762 176.870 0.054 0.000 1.081 152 L CA 0.377 55.243 54.840 0.043 0.000 0.840 152 L CB -0.050 42.042 42.059 0.054 0.000 1.002 152 L HN -0.107 nan 8.230 nan 0.000 0.468 153 K N -0.023 120.366 120.400 -0.019 0.000 2.524 153 K HA 0.196 4.501 4.320 -0.025 0.000 0.279 153 K C 1.120 177.578 176.600 -0.238 0.000 0.993 153 K CA 1.065 57.254 56.287 -0.163 0.000 1.030 153 K CB 0.025 32.447 32.500 -0.130 0.000 0.891 153 K HN 0.304 nan 8.250 nan 0.000 0.488 154 G N 3.589 112.119 108.800 -0.451 0.000 2.217 154 G HA2 -0.204 3.740 3.960 -0.025 0.000 0.246 154 G HA3 -0.204 3.740 3.960 -0.025 0.000 0.246 154 G C 0.457 175.199 174.900 -0.263 0.000 0.990 154 G CA 0.119 45.023 45.100 -0.327 0.000 0.627 154 G HN 0.608 nan 8.290 nan 0.000 0.522 155 K N 0.148 120.425 120.400 -0.205 0.000 2.437 155 K HA 0.432 4.736 4.320 -0.025 0.000 0.198 155 K C 0.238 176.904 176.600 0.110 0.000 1.024 155 K CA 0.466 56.747 56.287 -0.009 0.000 1.148 155 K CB -0.497 32.054 32.500 0.084 0.000 0.860 155 K HN 0.849 nan 8.250 nan 0.000 0.515 156 F N -2.003 117.909 119.950 -0.062 0.000 2.719 156 F HA 0.488 4.999 4.527 -0.025 0.000 0.309 156 F C -3.138 172.657 175.800 -0.009 0.000 1.138 156 F CA -3.086 54.888 58.000 -0.042 0.000 0.943 156 F CB 0.301 39.245 39.000 -0.092 0.000 1.304 156 F HN -0.303 nan 8.300 nan 0.000 0.445 157 P HA 0.109 nan 4.420 nan 0.000 0.267 157 P C -0.775 176.611 177.300 0.144 0.000 1.209 157 P CA 0.207 63.439 63.100 0.221 0.000 0.763 157 P CB 0.457 32.452 31.700 0.491 0.000 0.816 158 D N 1.751 122.112 120.400 -0.065 0.000 2.488 158 D HA 0.023 4.648 4.640 -0.025 0.000 0.238 158 D C 0.203 176.354 176.300 -0.248 0.000 1.138 158 D CA 0.356 54.288 54.000 -0.113 0.000 0.873 158 D CB 0.658 41.395 40.800 -0.107 0.000 1.183 158 D HN 0.008 nan 8.370 nan 0.000 0.458 159 V N 3.948 123.802 119.914 -0.099 0.000 2.539 159 V HA 0.201 4.305 4.120 -0.025 0.000 0.292 159 V C -2.045 173.995 176.094 -0.090 0.000 1.045 159 V CA -1.692 60.432 62.300 -0.294 0.000 0.945 159 V CB 1.506 33.514 31.823 0.308 0.000 0.993 159 V HN 0.379 nan 8.190 nan 0.000 0.464 160 P HA 0.265 nan 4.420 nan 0.000 0.263 160 P C 0.743 178.026 177.300 -0.029 0.000 1.276 160 P CA 1.019 64.086 63.100 -0.055 0.000 0.986 160 P CB 0.128 31.827 31.700 -0.002 0.000 1.105 161 G N 1.374 110.158 108.800 -0.026 0.000 2.205 161 G HA2 -0.236 3.709 3.960 -0.025 0.000 0.180 161 G HA3 -0.236 3.709 3.960 -0.025 0.000 0.180 161 G C 0.395 175.213 174.900 -0.136 0.000 1.004 161 G CA -0.500 44.512 45.100 -0.147 0.000 0.670 161 G HN 0.429 nan 8.290 nan 0.000 0.496 162 F N 1.579 121.649 119.950 0.201 0.000 2.706 162 F HA 0.200 4.712 4.527 -0.026 0.000 0.313 162 F C 2.376 178.019 175.800 -0.262 0.000 1.096 162 F CA 0.778 58.786 58.000 0.014 0.000 1.219 162 F CB 0.691 39.690 39.000 -0.001 0.000 1.051 162 F HN 0.214 nan 8.300 nan 0.000 0.568 163 S N 1.405 117.178 115.700 0.122 0.000 2.387 163 S HA -0.257 4.198 4.470 -0.025 0.000 0.230 163 S C 1.976 176.562 174.600 -0.024 0.000 1.035 163 S CA 1.454 59.681 58.200 0.045 0.000 1.014 163 S CB -1.162 62.088 63.200 0.084 0.000 0.836 163 S HN 0.660 nan 8.310 nan 0.000 0.466 164 W N 2.458 123.792 121.300 0.055 0.000 2.359 164 W HA 0.100 4.744 4.660 -0.026 0.000 0.275 164 W C 0.277 176.836 176.519 0.067 0.000 1.217 164 W CA 0.101 57.469 57.345 0.039 0.000 1.196 164 W CB -1.672 27.793 29.460 0.007 0.000 1.129 164 W HN 0.059 nan 8.180 nan 0.000 0.566 165 V N 2.640 122.004 119.914 -0.917 0.000 2.963 165 V HA 0.138 4.243 4.120 -0.025 0.000 0.306 165 V C 0.437 176.378 176.094 -0.256 0.000 1.077 165 V CA 0.631 62.483 62.300 -0.747 0.000 1.124 165 V CB 0.864 32.259 31.823 -0.712 0.000 0.987 165 V HN 0.012 nan 8.190 nan 0.000 0.487 166 T N 4.577 119.035 114.554 -0.160 0.000 2.985 166 T HA 0.338 4.673 4.350 -0.025 0.000 0.315 166 T C -2.670 171.993 174.700 -0.060 0.000 1.001 166 T CA -0.973 61.083 62.100 -0.074 0.000 1.016 166 T CB 1.535 70.387 68.868 -0.027 0.000 0.993 166 T HN 0.455 nan 8.240 nan 0.000 0.454 167 P HA 0.030 nan 4.420 nan 0.000 0.256 167 P C 0.757 178.037 177.300 -0.034 0.000 1.173 167 P CA -0.031 63.046 63.100 -0.038 0.000 0.768 167 P CB -0.058 31.619 31.700 -0.038 0.000 0.758 168 C N 3.889 123.170 119.300 -0.032 0.000 3.183 168 C HA 0.481 4.925 4.460 -0.025 0.000 0.285 168 C C 0.545 175.517 174.990 -0.031 0.000 1.313 168 C CA -0.620 58.381 59.018 -0.028 0.000 1.711 168 C CB -0.982 26.744 27.740 -0.023 0.000 2.135 168 C HN 0.501 nan 8.230 nan 0.000 0.651 169 I N -0.736 119.813 120.570 -0.035 0.000 2.722 169 I HA 0.612 4.767 4.170 -0.025 0.000 0.295 169 I C -0.790 175.305 176.117 -0.036 0.000 1.161 169 I CA -0.480 60.799 61.300 -0.035 0.000 1.032 169 I CB 1.439 39.418 38.000 -0.036 0.000 1.244 169 I HN -0.025 nan 8.210 nan 0.000 0.421 170 S N 3.158 118.840 115.700 -0.030 0.000 2.693 170 S HA 0.654 5.108 4.470 -0.025 0.000 0.276 170 S C 1.314 175.903 174.600 -0.019 0.000 1.192 170 S CA 0.044 58.228 58.200 -0.027 0.000 0.994 170 S CB 1.662 64.847 63.200 -0.025 0.000 1.012 170 S HN 0.904 nan 8.310 nan 0.000 0.550 171 A N 0.688 123.501 122.820 -0.012 0.000 2.216 171 A HA 0.021 4.325 4.320 -0.025 0.000 0.214 171 A C 1.618 179.248 177.584 0.077 0.000 1.160 171 A CA 1.283 53.326 52.037 0.011 0.000 0.725 171 A CB -0.293 18.712 19.000 0.007 0.000 0.784 171 A HN 0.516 nan 8.150 nan 0.000 0.472 172 K N -0.089 120.340 120.400 0.047 0.000 2.374 172 K HA 0.101 4.405 4.320 -0.025 0.000 0.196 172 K C 0.266 176.860 176.600 -0.010 0.000 1.023 172 K CA 0.502 56.808 56.287 0.033 0.000 1.103 172 K CB 0.211 32.672 32.500 -0.065 0.000 0.848 172 K HN 0.372 nan 8.250 nan 0.000 0.528 173 D N -0.551 119.869 120.400 0.034 0.000 2.441 173 D HA 0.102 4.727 4.640 -0.025 0.000 0.210 173 D C -0.128 176.216 176.300 0.074 0.000 1.102 173 D CA 0.060 54.078 54.000 0.030 0.000 0.840 173 D CB 1.081 41.880 40.800 -0.002 0.000 0.990 173 D HN 0.182 nan 8.370 nan 0.000 0.505 174 I N 1.226 121.841 120.570 0.075 0.000 2.474 174 I HA 0.317 4.471 4.170 -0.025 0.000 0.294 174 I C -1.389 174.739 176.117 0.018 0.000 1.005 174 I CA -0.640 60.662 61.300 0.002 0.000 1.113 174 I CB 2.091 39.994 38.000 -0.162 0.000 1.289 174 I HN -0.413 nan 8.210 nan 0.000 0.436 175 V N 7.099 127.011 119.914 -0.004 0.000 2.789 175 V HA 0.439 4.544 4.120 -0.025 0.000 0.311 175 V C -1.208 174.906 176.094 0.033 0.000 1.073 175 V CA -0.514 61.812 62.300 0.043 0.000 0.921 175 V CB 2.049 33.955 31.823 0.137 0.000 1.009 175 V HN 0.538 nan 8.190 nan 0.000 0.426 176 Y N 4.053 124.481 120.300 0.212 0.000 2.387 176 Y HA 0.730 5.264 4.550 -0.026 0.000 0.330 176 Y C 0.162 176.224 175.900 0.269 0.000 1.133 176 Y CA -0.837 57.405 58.100 0.236 0.000 1.152 176 Y CB 1.693 40.269 38.460 0.193 0.000 1.215 176 Y HN 0.380 nan 8.280 nan 0.000 0.466 177 I N 1.273 122.067 120.570 0.373 0.000 2.534 177 I HA 0.476 4.630 4.170 -0.025 0.000 0.288 177 I C 0.465 176.656 176.117 0.123 0.000 1.077 177 I CA -0.504 60.915 61.300 0.200 0.000 1.051 177 I CB 2.123 40.120 38.000 -0.005 0.000 1.234 177 I HN 0.782 nan 8.210 nan 0.000 0.425 178 G N 5.052 113.924 108.800 0.119 0.000 2.232 178 G HA2 -0.202 3.743 3.960 -0.025 0.000 0.226 178 G HA3 -0.202 3.743 3.960 -0.025 0.000 0.226 178 G C 0.295 175.215 174.900 0.034 0.000 0.996 178 G CA -0.587 44.547 45.100 0.056 0.000 0.626 178 G HN 0.492 nan 8.290 nan 0.000 0.509 179 L N 0.521 121.768 121.223 0.040 0.000 2.640 179 L HA 0.113 4.438 4.340 -0.025 0.000 0.300 179 L C 1.836 178.687 176.870 -0.032 0.000 1.259 179 L CA 1.761 56.576 54.840 -0.042 0.000 0.879 179 L CB 0.153 42.151 42.059 -0.103 0.000 1.125 179 L HN 0.721 nan 8.230 nan 0.000 0.507 180 R N 0.223 120.683 120.500 -0.066 0.000 2.517 180 R HA 0.102 4.426 4.340 -0.025 0.000 0.228 180 R C -0.384 175.899 176.300 -0.029 0.000 0.950 180 R CA -0.309 55.769 56.100 -0.037 0.000 1.314 180 R CB 0.181 30.466 30.300 -0.025 0.000 1.739 180 R HN 0.525 nan 8.270 nan 0.000 0.481 181 D N 1.858 122.243 120.400 -0.025 0.000 2.443 181 D HA 0.289 4.913 4.640 -0.025 0.000 0.281 181 D C -1.170 175.185 176.300 0.091 0.000 1.210 181 D CA -0.348 53.686 54.000 0.056 0.000 0.875 181 D CB 1.485 42.372 40.800 0.145 0.000 1.125 181 D HN 0.065 nan 8.370 nan 0.000 0.503 182 V N 2.011 121.928 119.914 0.004 0.000 2.532 182 V HA 0.415 4.520 4.120 -0.025 0.000 0.295 182 V C 0.485 176.570 176.094 -0.015 0.000 1.041 182 V CA -0.845 61.444 62.300 -0.019 0.000 0.926 182 V CB 1.839 33.614 31.823 -0.080 0.000 0.992 182 V HN 0.334 nan 8.190 nan 0.000 0.457 183 D N 4.152 124.547 120.400 -0.008 0.000 2.411 183 D HA 0.284 4.909 4.640 -0.025 0.000 0.251 183 D C -1.592 174.719 176.300 0.018 0.000 1.201 183 D CA -1.659 52.338 54.000 -0.004 0.000 0.996 183 D CB 0.875 41.670 40.800 -0.008 0.000 1.101 183 D HN 0.227 nan 8.370 nan 0.000 0.504 184 P HA -0.029 nan 4.420 nan 0.000 0.216 184 P C 1.308 178.660 177.300 0.086 0.000 1.153 184 P CA 1.304 64.426 63.100 0.037 0.000 0.844 184 P CB 0.192 31.890 31.700 -0.003 0.000 0.787 185 G N 0.252 109.078 108.800 0.043 0.000 2.453 185 G HA2 -0.241 3.703 3.960 -0.025 0.000 0.215 185 G HA3 -0.241 3.703 3.960 -0.025 0.000 0.215 185 G C 1.451 176.408 174.900 0.095 0.000 1.201 185 G CA 0.660 45.795 45.100 0.058 0.000 0.784 185 G HN 0.242 nan 8.290 nan 0.000 0.545 186 E N -0.443 119.775 120.200 0.029 0.000 2.097 186 E HA -0.235 4.099 4.350 -0.025 0.000 0.196 186 E C 2.181 178.762 176.600 -0.032 0.000 1.000 186 E CA 1.094 57.480 56.400 -0.023 0.000 0.804 186 E CB -0.340 29.322 29.700 -0.062 0.000 0.740 186 E HN 0.585 nan 8.360 nan 0.000 0.454 187 H N -0.162 118.865 119.070 -0.071 0.000 2.321 187 H HA -0.197 4.343 4.556 -0.026 0.000 0.300 187 H C 2.108 177.413 175.328 -0.038 0.000 1.087 187 H CA 1.864 57.851 56.048 -0.101 0.000 1.319 187 H CB -0.219 29.499 29.762 -0.073 0.000 1.379 187 H HN 0.216 nan 8.280 nan 0.000 0.501 188 Y N 1.460 121.725 120.300 -0.058 0.000 2.030 188 Y HA -0.271 4.264 4.550 -0.025 0.000 0.274 188 Y C 2.823 178.645 175.900 -0.130 0.000 1.153 188 Y CA 2.166 60.217 58.100 -0.082 0.000 1.115 188 Y CB -0.851 37.598 38.460 -0.018 0.000 0.969 188 Y HN 0.149 nan 8.280 nan 0.000 0.488 189 I N 0.555 121.084 120.570 -0.068 0.000 2.145 189 I HA -0.367 3.787 4.170 -0.025 0.000 0.244 189 I C 2.533 178.524 176.117 -0.210 0.000 1.075 189 I CA 2.246 63.457 61.300 -0.149 0.000 1.332 189 I CB -0.698 37.280 38.000 -0.038 0.000 1.033 189 I HN 0.504 nan 8.210 nan 0.000 0.410 190 I N -1.266 119.177 120.570 -0.212 0.000 2.353 190 I HA -0.186 3.969 4.170 -0.025 0.000 0.248 190 I C 2.395 178.388 176.117 -0.206 0.000 1.119 190 I CA 1.328 62.518 61.300 -0.183 0.000 1.417 190 I CB -0.438 37.422 38.000 -0.234 0.000 1.078 190 I HN 0.020 nan 8.210 nan 0.000 0.421 191 K N 1.336 121.531 120.400 -0.340 0.000 2.057 191 K HA -0.039 4.266 4.320 -0.025 0.000 0.206 191 K C 2.148 178.586 176.600 -0.269 0.000 1.050 191 K CA 1.904 58.010 56.287 -0.301 0.000 0.935 191 K CB -0.989 31.263 32.500 -0.414 0.000 0.715 191 K HN 0.385 nan 8.250 nan 0.000 0.439 192 T N 1.540 115.849 114.554 -0.409 0.000 2.881 192 T HA -0.066 4.268 4.350 -0.025 0.000 0.270 192 T C 1.285 175.852 174.700 -0.222 0.000 1.068 192 T CA 0.849 62.707 62.100 -0.403 0.000 1.131 192 T CB 0.024 68.483 68.868 -0.681 0.000 0.871 192 T HN -0.040 nan 8.240 nan 0.000 0.479 193 L N 0.244 121.363 121.223 -0.173 0.000 2.769 193 L HA 0.420 4.745 4.340 -0.025 0.000 0.240 193 L C 1.487 178.326 176.870 -0.052 0.000 1.163 193 L CA -0.009 54.773 54.840 -0.096 0.000 0.962 193 L CB -0.532 41.479 42.059 -0.080 0.000 1.258 193 L HN 0.280 nan 8.230 nan 0.000 0.513 194 G N 1.139 109.905 108.800 -0.056 0.000 2.412 194 G HA2 -0.304 3.641 3.960 -0.025 0.000 0.297 194 G HA3 -0.304 3.641 3.960 -0.025 0.000 0.297 194 G C 0.314 175.228 174.900 0.024 0.000 0.965 194 G CA 0.190 45.280 45.100 -0.017 0.000 1.134 194 G HN 0.339 nan 8.290 nan 0.000 0.511 195 I N -0.352 120.248 120.570 0.049 0.000 2.395 195 I HA 0.227 4.382 4.170 -0.025 0.000 0.289 195 I C 0.758 176.923 176.117 0.079 0.000 1.023 195 I CA -0.813 60.540 61.300 0.089 0.000 1.350 195 I CB 1.241 39.307 38.000 0.111 0.000 1.409 195 I HN 0.067 nan 8.210 nan 0.000 0.507 196 K N 7.527 127.872 120.400 -0.091 0.000 2.378 196 K HA 0.186 4.491 4.320 -0.025 0.000 0.288 196 K C -1.202 175.301 176.600 -0.162 0.000 1.057 196 K CA 0.187 56.224 56.287 -0.418 0.000 0.971 196 K CB 0.116 31.926 32.500 -1.150 0.000 0.975 196 K HN 0.412 nan 8.250 nan 0.000 0.475 197 Y N 1.465 121.597 120.300 -0.279 0.000 2.609 197 Y HA 0.674 5.208 4.550 -0.026 0.000 0.342 197 Y C -1.238 174.437 175.900 -0.375 0.000 1.058 197 Y CA -1.662 56.395 58.100 -0.072 0.000 1.055 197 Y CB 1.112 39.604 38.460 0.053 0.000 1.292 197 Y HN 0.269 nan 8.280 nan 0.000 0.476 198 F N 1.875 121.944 119.950 0.199 0.000 2.686 198 F HA 0.433 4.945 4.527 -0.024 0.000 0.365 198 F C 0.269 176.160 175.800 0.152 0.000 1.196 198 F CA -0.806 57.245 58.000 0.085 0.000 1.198 198 F CB 1.202 40.204 39.000 0.003 0.000 1.454 198 F HN 0.705 nan 8.300 nan 0.000 0.539 199 S N 1.886 117.775 115.700 0.315 0.000 2.589 199 S HA 0.099 4.554 4.470 -0.025 0.000 0.265 199 S C 1.484 176.171 174.600 0.145 0.000 1.342 199 S CA -0.700 57.618 58.200 0.197 0.000 1.005 199 S CB 0.743 64.046 63.200 0.171 0.000 0.909 199 S HN 0.484 nan 8.310 nan 0.000 0.555 200 M N 1.376 121.030 119.600 0.091 0.000 2.435 200 M HA -0.064 4.401 4.480 -0.025 0.000 0.262 200 M C 1.975 178.317 176.300 0.070 0.000 1.065 200 M CA 1.199 56.543 55.300 0.073 0.000 1.076 200 M CB -2.316 30.313 32.600 0.048 0.000 1.403 200 M HN 0.849 nan 8.290 nan 0.000 0.454 201 T N 0.087 114.685 114.554 0.072 0.000 2.698 201 T HA -0.111 4.224 4.350 -0.025 0.000 0.260 201 T C 1.704 176.440 174.700 0.061 0.000 1.044 201 T CA 1.345 63.480 62.100 0.057 0.000 1.149 201 T CB -0.103 68.798 68.868 0.054 0.000 0.864 201 T HN 0.271 nan 8.240 nan 0.000 0.419 202 E N 0.825 121.071 120.200 0.077 0.000 2.118 202 E HA -0.081 4.254 4.350 -0.025 0.000 0.195 202 E C 2.283 178.956 176.600 0.121 0.000 0.992 202 E CA 0.590 57.040 56.400 0.084 0.000 0.804 202 E CB -0.716 29.028 29.700 0.073 0.000 0.741 202 E HN 0.273 nan 8.360 nan 0.000 0.458 203 V N 1.535 121.525 119.914 0.127 0.000 2.237 203 V HA -0.266 3.839 4.120 -0.025 0.000 0.245 203 V C 1.589 177.712 176.094 0.048 0.000 1.046 203 V CA 2.064 64.415 62.300 0.085 0.000 1.007 203 V CB -0.604 31.260 31.823 0.069 0.000 0.638 203 V HN 0.221 nan 8.190 nan 0.000 0.445 204 D N -0.044 120.384 120.400 0.046 0.000 2.203 204 D HA -0.217 4.407 4.640 -0.025 0.000 0.199 204 D C 2.060 178.375 176.300 0.024 0.000 0.997 204 D CA 1.746 55.765 54.000 0.031 0.000 0.863 204 D CB -0.149 40.670 40.800 0.032 0.000 0.928 204 D HN 0.555 nan 8.370 nan 0.000 0.458 205 K N 0.634 121.052 120.400 0.031 0.000 2.020 205 K HA -0.017 4.288 4.320 -0.025 0.000 0.206 205 K C 2.254 178.867 176.600 0.021 0.000 1.038 205 K CA 0.413 56.714 56.287 0.023 0.000 0.947 205 K CB -0.147 32.368 32.500 0.024 0.000 0.744 205 K HN 0.076 nan 8.250 nan 0.000 0.442 206 L N 0.502 121.746 121.223 0.035 0.000 2.240 206 L HA 0.123 4.448 4.340 -0.025 0.000 0.211 206 L C 0.740 177.611 176.870 0.001 0.000 1.106 206 L CA 0.486 55.344 54.840 0.029 0.000 0.793 206 L CB -0.577 41.521 42.059 0.065 0.000 0.927 206 L HN 0.626 nan 8.230 nan 0.000 0.446 207 G N 0.419 109.215 108.800 -0.007 0.000 3.172 207 G HA2 -0.224 3.721 3.960 -0.025 0.000 0.686 207 G HA3 -0.224 3.721 3.960 -0.025 0.000 0.686 207 G C 0.213 175.066 174.900 -0.078 0.000 1.009 207 G CA -0.252 44.821 45.100 -0.046 0.000 0.787 207 G HN 0.045 nan 8.290 nan 0.000 0.559 208 I N 2.664 123.177 120.570 -0.095 0.000 2.285 208 I HA -0.175 3.980 4.170 -0.025 0.000 0.253 208 I C 2.589 178.626 176.117 -0.132 0.000 1.104 208 I CA 3.416 64.657 61.300 -0.099 0.000 1.372 208 I CB -0.481 37.478 38.000 -0.069 0.000 1.057 208 I HN 0.990 nan 8.210 nan 0.000 0.431 209 G N -0.304 108.315 108.800 -0.301 0.000 2.459 209 G HA2 -0.367 3.578 3.960 -0.025 0.000 0.217 209 G HA3 -0.367 3.578 3.960 -0.025 0.000 0.217 209 G C 1.703 176.601 174.900 -0.003 0.000 1.183 209 G CA 1.104 46.027 45.100 -0.295 0.000 0.776 209 G HN 0.370 nan 8.290 nan 0.000 0.552 210 K N 0.315 120.695 120.400 -0.035 0.000 2.366 210 K HA 0.155 4.460 4.320 -0.025 0.000 0.198 210 K C 2.331 178.902 176.600 -0.049 0.000 1.044 210 K CA 0.522 56.808 56.287 -0.002 0.000 0.973 210 K CB -0.390 32.118 32.500 0.013 0.000 0.767 210 K HN 0.179 nan 8.250 nan 0.000 0.475 211 V N 0.830 120.661 119.914 -0.138 0.000 2.407 211 V HA -0.230 3.875 4.120 -0.025 0.000 0.248 211 V C 2.146 177.890 176.094 -0.584 0.000 1.055 211 V CA 1.496 63.520 62.300 -0.460 0.000 1.049 211 V CB -0.417 31.126 31.823 -0.467 0.000 0.662 211 V HN 0.326 nan 8.190 nan 0.000 0.455 212 M N -0.719 118.690 119.600 -0.318 0.000 2.193 212 M HA -0.072 4.393 4.480 -0.025 0.000 0.265 212 M C 2.117 178.241 176.300 -0.294 0.000 1.071 212 M CA 1.328 56.355 55.300 -0.455 0.000 1.140 212 M CB -1.255 31.182 32.600 -0.273 0.000 1.369 212 M HN 0.413 nan 8.290 nan 0.000 0.423 213 E N 0.299 120.485 120.200 -0.024 0.000 2.118 213 E HA -0.204 4.131 4.350 -0.025 0.000 0.195 213 E C 1.919 178.578 176.600 0.099 0.000 0.992 213 E CA 1.185 57.649 56.400 0.107 0.000 0.804 213 E CB -0.080 29.679 29.700 0.099 0.000 0.741 213 E HN 0.610 nan 8.360 nan 0.000 0.458 214 E N -0.124 120.093 120.200 0.030 0.000 2.086 214 E HA -0.083 4.252 4.350 -0.025 0.000 0.190 214 E C 2.145 178.828 176.600 0.138 0.000 0.975 214 E CA 0.828 57.304 56.400 0.126 0.000 0.813 214 E CB -0.001 29.836 29.700 0.229 0.000 0.768 214 E HN 0.064 nan 8.360 nan 0.000 0.457 215 T N 0.048 114.534 114.554 -0.113 0.000 2.833 215 T HA -0.129 4.206 4.350 -0.025 0.000 0.269 215 T C 1.292 176.039 174.700 0.079 0.000 1.054 215 T CA 1.032 63.067 62.100 -0.109 0.000 1.135 215 T CB -0.109 68.462 68.868 -0.495 0.000 0.869 215 T HN 0.021 nan 8.240 nan 0.000 0.466 216 F N 1.586 121.567 119.950 0.051 0.000 2.270 216 F HA 0.137 4.649 4.527 -0.026 0.000 0.295 216 F C 2.842 178.686 175.800 0.074 0.000 1.087 216 F CA 0.898 58.927 58.000 0.048 0.000 1.365 216 F CB -0.984 38.018 39.000 0.004 0.000 1.056 216 F HN 0.216 nan 8.300 nan 0.000 0.506 217 S N -1.410 114.462 115.700 0.287 0.000 2.555 217 S HA -0.172 4.282 4.470 -0.025 0.000 0.230 217 S C 1.725 176.449 174.600 0.206 0.000 0.978 217 S CA 0.497 58.814 58.200 0.195 0.000 0.934 217 S CB -1.004 62.291 63.200 0.158 0.000 0.766 217 S HN 0.491 nan 8.310 nan 0.000 0.533 218 Y N 1.413 121.781 120.300 0.114 0.000 2.353 218 Y HA 0.390 4.925 4.550 -0.026 0.000 0.294 218 Y C 1.737 177.685 175.900 0.079 0.000 1.135 218 Y CA 0.534 58.687 58.100 0.088 0.000 1.176 218 Y CB -0.113 38.410 38.460 0.105 0.000 1.124 218 Y HN 0.172 nan 8.280 nan 0.000 0.537 219 L N -0.238 121.109 121.223 0.206 0.000 2.127 219 L HA -0.016 4.309 4.340 -0.025 0.000 0.203 219 L C 1.331 178.223 176.870 0.037 0.000 1.080 219 L CA 0.818 55.706 54.840 0.081 0.000 0.768 219 L CB -0.146 42.044 42.059 0.218 0.000 0.924 219 L HN 0.183 nan 8.230 nan 0.000 0.444 220 L N -0.679 120.599 121.223 0.090 0.000 2.818 220 L HA 0.249 4.574 4.340 -0.025 0.000 0.243 220 L C 2.069 178.945 176.870 0.009 0.000 1.185 220 L CA -0.136 54.722 54.840 0.029 0.000 0.988 220 L CB -0.207 41.854 42.059 0.003 0.000 1.292 220 L HN 0.130 nan 8.230 nan 0.000 0.519 221 G N 0.877 109.686 108.800 0.014 0.000 2.552 221 G HA2 -0.212 3.733 3.960 -0.025 0.000 0.216 221 G HA3 -0.212 3.733 3.960 -0.025 0.000 0.216 221 G C 1.646 176.537 174.900 -0.015 0.000 1.240 221 G CA 0.563 45.667 45.100 0.007 0.000 0.796 221 G HN 0.244 nan 8.290 nan 0.000 0.568 222 R N -0.206 120.274 120.500 -0.033 0.000 2.082 222 R HA 0.130 4.455 4.340 -0.025 0.000 0.218 222 R C 0.842 177.125 176.300 -0.029 0.000 1.171 222 R CA 0.691 56.772 56.100 -0.032 0.000 0.914 222 R CB -0.255 30.019 30.300 -0.043 0.000 0.806 222 R HN 0.094 nan 8.270 nan 0.000 0.453 223 K N 1.287 121.668 120.400 -0.033 0.000 2.098 223 K HA 0.151 4.456 4.320 -0.025 0.000 0.244 223 K C -0.246 176.336 176.600 -0.029 0.000 1.014 223 K CA -0.221 56.049 56.287 -0.027 0.000 0.917 223 K CB 0.920 33.405 32.500 -0.024 0.000 1.072 223 K HN -0.143 nan 8.250 nan 0.000 0.477 224 K N 1.976 122.358 120.400 -0.030 0.000 2.961 224 K HA 0.090 4.395 4.320 -0.025 0.000 0.187 224 K C -0.340 176.238 176.600 -0.035 0.000 1.110 224 K CA -0.420 55.843 56.287 -0.040 0.000 0.968 224 K CB 0.283 32.751 32.500 -0.053 0.000 1.287 224 K HN 0.415 nan 8.250 nan 0.000 0.578 225 R N -0.421 120.063 120.500 -0.026 0.000 2.822 225 R HA 0.338 4.662 4.340 -0.025 0.000 0.277 225 R C -2.334 173.942 176.300 -0.041 0.000 1.102 225 R CA -1.473 54.611 56.100 -0.026 0.000 1.207 225 R CB -0.961 29.329 30.300 -0.017 0.000 1.139 225 R HN -0.029 nan 8.270 nan 0.000 0.557 226 P HA 0.214 nan 4.420 nan 0.000 0.271 226 P C -0.497 176.797 177.300 -0.011 0.000 1.218 226 P CA 0.052 63.094 63.100 -0.097 0.000 0.780 226 P CB 0.471 31.995 31.700 -0.293 0.000 0.901 227 I N 1.939 122.545 120.570 0.060 0.000 2.493 227 I HA 0.282 4.437 4.170 -0.025 0.000 0.298 227 I C 0.107 176.371 176.117 0.244 0.000 0.998 227 I CA -0.587 60.790 61.300 0.128 0.000 1.137 227 I CB 1.335 39.402 38.000 0.112 0.000 1.310 227 I HN 0.406 nan 8.210 nan 0.000 0.445 228 H N 6.128 125.295 119.070 0.161 0.000 2.725 228 H HA 0.403 4.944 4.556 -0.025 0.000 0.283 228 H C -1.243 174.187 175.328 0.170 0.000 1.110 228 H CA -0.688 55.502 56.048 0.237 0.000 1.289 228 H CB 0.998 30.918 29.762 0.264 0.000 1.400 228 H HN 0.384 nan 8.280 nan 0.000 0.493 229 L N 4.247 125.377 121.223 -0.155 0.000 2.278 229 L HA 0.369 4.694 4.340 -0.025 0.000 0.287 229 L C -0.402 176.347 176.870 -0.201 0.000 1.072 229 L CA 0.307 55.084 54.840 -0.105 0.000 0.819 229 L CB 1.046 43.073 42.059 -0.054 0.000 1.176 229 L HN 0.545 nan 8.230 nan 0.000 0.435 230 S N 5.606 121.252 115.700 -0.090 0.000 2.505 230 S HA 0.383 4.838 4.470 -0.025 0.000 0.280 230 S C -0.737 173.757 174.600 -0.175 0.000 1.197 230 S CA -0.479 57.666 58.200 -0.093 0.000 1.138 230 S CB -0.349 62.836 63.200 -0.026 0.000 1.010 230 S HN 0.440 nan 8.310 nan 0.000 0.480 231 F N 4.154 123.965 119.950 -0.231 0.000 2.413 231 F HA 0.321 4.833 4.527 -0.026 0.000 0.359 231 F C 0.469 176.071 175.800 -0.329 0.000 1.122 231 F CA -1.080 56.782 58.000 -0.230 0.000 1.160 231 F CB 0.511 39.411 39.000 -0.167 0.000 1.146 231 F HN 0.383 nan 8.300 nan 0.000 0.514 232 D N 4.815 125.164 120.400 -0.085 0.000 2.232 232 D HA 0.110 4.735 4.640 -0.025 0.000 0.242 232 D C 1.000 177.395 176.300 0.159 0.000 1.093 232 D CA -0.088 53.813 54.000 -0.165 0.000 0.845 232 D CB 1.929 42.612 40.800 -0.195 0.000 1.124 232 D HN 0.405 nan 8.370 nan 0.000 0.467 233 V N 3.530 123.509 119.914 0.107 0.000 2.568 233 V HA -0.268 3.837 4.120 -0.025 0.000 0.253 233 V C 1.566 177.750 176.094 0.151 0.000 1.072 233 V CA 2.208 64.590 62.300 0.137 0.000 1.084 233 V CB -0.562 31.292 31.823 0.051 0.000 0.676 233 V HN 0.674 nan 8.190 nan 0.000 0.469 234 D N -0.097 120.375 120.400 0.120 0.000 2.338 234 D HA 0.032 4.657 4.640 -0.025 0.000 0.239 234 D C 1.777 178.122 176.300 0.074 0.000 1.095 234 D CA 0.867 54.933 54.000 0.111 0.000 0.888 234 D CB -0.265 40.619 40.800 0.140 0.000 0.899 234 D HN 0.314 nan 8.370 nan 0.000 0.525 235 G N -0.153 108.709 108.800 0.104 0.000 2.511 235 G HA2 0.075 4.020 3.960 -0.025 0.000 0.217 235 G HA3 0.075 4.020 3.960 -0.025 0.000 0.217 235 G C 0.547 175.515 174.900 0.113 0.000 1.133 235 G CA -0.129 45.003 45.100 0.054 0.000 0.792 235 G HN 0.282 nan 8.290 nan 0.000 0.539 236 L N 1.324 122.667 121.223 0.199 0.000 2.295 236 L HA 0.260 4.585 4.340 -0.025 0.000 0.285 236 L C -0.125 176.906 176.870 0.269 0.000 1.035 236 L CA -0.865 54.117 54.840 0.236 0.000 0.806 236 L CB 1.530 43.741 42.059 0.254 0.000 1.214 236 L HN 0.096 nan 8.230 nan 0.000 0.426 237 D N 4.676 125.266 120.400 0.317 0.000 2.703 237 D HA -0.092 4.533 4.640 -0.025 0.000 0.225 237 D C -1.654 174.746 176.300 0.167 0.000 1.119 237 D CA -0.654 53.487 54.000 0.235 0.000 0.845 237 D CB 1.547 42.495 40.800 0.248 0.000 1.182 237 D HN 0.303 nan 8.370 nan 0.000 0.493 238 P HA -0.154 nan 4.420 nan 0.000 0.218 238 P C 1.385 178.644 177.300 -0.069 0.000 1.146 238 P CA 0.511 63.623 63.100 0.020 0.000 0.820 238 P CB 0.246 31.951 31.700 0.008 0.000 0.778 239 V N -2.373 117.404 119.914 -0.228 0.000 3.026 239 V HA -0.174 3.931 4.120 -0.025 0.000 0.265 239 V C 1.455 177.190 176.094 -0.598 0.000 1.121 239 V CA 1.697 63.712 62.300 -0.476 0.000 1.142 239 V CB -1.097 30.283 31.823 -0.738 0.000 0.730 239 V HN 0.073 nan 8.190 nan 0.000 0.503 240 F N -0.527 119.453 119.950 0.049 0.000 2.619 240 F HA 0.151 4.663 4.527 -0.025 0.000 0.281 240 F C 1.576 177.413 175.800 0.061 0.000 1.065 240 F CA 0.740 58.779 58.000 0.065 0.000 1.304 240 F CB -0.087 38.986 39.000 0.122 0.000 1.059 240 F HN 0.126 nan 8.300 nan 0.000 0.648 241 T N -1.635 113.048 114.554 0.215 0.000 3.516 241 T HA 0.260 4.595 4.350 -0.025 0.000 0.245 241 T C -1.919 172.835 174.700 0.090 0.000 1.077 241 T CA -1.535 60.650 62.100 0.142 0.000 1.222 241 T CB 0.391 69.349 68.868 0.150 0.000 1.045 241 T HN -0.114 nan 8.240 nan 0.000 0.585 242 P HA -0.035 nan 4.420 nan 0.000 0.219 242 P C 1.000 178.326 177.300 0.043 0.000 1.146 242 P CA 0.724 63.847 63.100 0.038 0.000 0.808 242 P CB -0.135 31.573 31.700 0.013 0.000 0.779 243 A N -0.007 122.840 122.820 0.045 0.000 2.900 243 A HA 0.268 4.573 4.320 -0.025 0.000 0.246 243 A C 0.406 178.021 177.584 0.052 0.000 1.725 243 A CA 0.412 52.474 52.037 0.042 0.000 1.400 243 A CB -1.210 17.811 19.000 0.035 0.000 0.973 243 A HN 0.140 nan 8.150 nan 0.000 0.635 244 T N -1.862 112.730 114.554 0.063 0.000 2.858 244 T HA 0.546 4.880 4.350 -0.025 0.000 0.285 244 T C 1.456 176.207 174.700 0.085 0.000 1.052 244 T CA 0.130 62.278 62.100 0.080 0.000 1.009 244 T CB 1.732 70.659 68.868 0.099 0.000 1.241 244 T HN 0.298 nan 8.240 nan 0.000 0.542 245 G N -0.026 108.840 108.800 0.109 0.000 2.545 245 G HA2 0.131 4.076 3.960 -0.025 0.000 0.212 245 G HA3 0.131 4.076 3.960 -0.025 0.000 0.212 245 G C 0.436 175.409 174.900 0.121 0.000 1.144 245 G CA 0.217 45.383 45.100 0.109 0.000 0.813 245 G HN 0.621 nan 8.290 nan 0.000 0.531 246 T N 2.616 117.264 114.554 0.156 0.000 3.466 246 T HA 0.407 4.742 4.350 -0.025 0.000 0.297 246 T C -2.821 172.007 174.700 0.213 0.000 1.640 246 T CA -0.991 61.214 62.100 0.174 0.000 1.631 246 T CB 1.827 70.781 68.868 0.143 0.000 0.928 246 T HN -0.037 nan 8.240 nan 0.000 0.688 247 P HA 0.302 nan 4.420 nan 0.000 0.271 247 P C -0.842 176.515 177.300 0.095 0.000 1.220 247 P CA -0.239 62.923 63.100 0.104 0.000 0.768 247 P CB 0.771 32.514 31.700 0.072 0.000 0.848 248 V N 4.420 124.377 119.914 0.072 0.000 2.569 248 V HA 0.214 4.318 4.120 -0.025 0.000 0.301 248 V C 0.517 176.632 176.094 0.034 0.000 1.044 248 V CA -0.943 61.387 62.300 0.051 0.000 0.874 248 V CB 1.804 33.647 31.823 0.033 0.000 1.002 248 V HN 0.442 nan 8.190 nan 0.000 0.424 249 V N 1.760 121.692 119.914 0.029 0.000 3.432 249 V HA 0.704 4.809 4.120 -0.025 0.000 0.304 249 V C 1.222 177.334 176.094 0.029 0.000 1.107 249 V CA 0.525 62.839 62.300 0.024 0.000 1.153 249 V CB 0.332 32.163 31.823 0.014 0.000 1.072 249 V HN 2.026 nan 8.190 nan 0.000 0.485 250 G N 1.205 110.027 108.800 0.037 0.000 2.314 250 G HA2 0.065 4.010 3.960 -0.025 0.000 0.292 250 G HA3 0.065 4.010 3.960 -0.025 0.000 0.292 250 G C 0.338 175.271 174.900 0.055 0.000 1.059 250 G CA 0.342 45.468 45.100 0.045 0.000 0.982 250 G HN 1.839 nan 8.290 nan 0.000 0.505 251 G N -1.360 107.489 108.800 0.081 0.000 2.753 251 G HA2 0.730 4.675 3.960 -0.025 0.000 0.285 251 G HA3 0.730 4.675 3.960 -0.025 0.000 0.285 251 G C 0.327 175.302 174.900 0.124 0.000 1.344 251 G CA -1.291 43.862 45.100 0.088 0.000 1.050 251 G HN 0.646 nan 8.290 nan 0.000 0.532 252 L N 1.008 122.298 121.223 0.112 0.000 2.456 252 L HA 0.260 4.585 4.340 -0.025 0.000 0.272 252 L C 1.124 178.079 176.870 0.142 0.000 1.189 252 L CA -0.361 54.539 54.840 0.100 0.000 0.846 252 L CB 0.948 43.047 42.059 0.067 0.000 1.111 252 L HN 0.627 nan 8.230 nan 0.000 0.475 253 S N 1.214 116.952 115.700 0.064 0.000 2.730 253 S HA 0.173 4.627 4.470 -0.025 0.000 0.284 253 S C 0.758 175.106 174.600 -0.419 0.000 1.153 253 S CA -0.625 57.494 58.200 -0.135 0.000 0.995 253 S CB 0.722 63.926 63.200 0.007 0.000 1.058 253 S HN 0.552 nan 8.310 nan 0.000 0.552 254 Y N 1.389 120.998 120.300 -1.152 0.000 2.097 254 Y HA -0.154 4.380 4.550 -0.027 0.000 0.282 254 Y C 2.638 178.361 175.900 -0.295 0.000 1.152 254 Y CA 1.959 59.644 58.100 -0.692 0.000 1.136 254 Y CB -0.311 37.725 38.460 -0.706 0.000 0.975 254 Y HN 0.647 nan 8.280 nan 0.000 0.498 255 R N -0.046 120.408 120.500 -0.076 0.000 2.152 255 R HA -0.161 4.164 4.340 -0.025 0.000 0.232 255 R C 2.158 178.438 176.300 -0.034 0.000 1.117 255 R CA 1.695 57.777 56.100 -0.030 0.000 0.981 255 R CB -0.179 30.136 30.300 0.024 0.000 0.870 255 R HN 0.516 nan 8.270 nan 0.000 0.451 256 E N -0.896 119.277 120.200 -0.046 0.000 2.086 256 E HA -0.036 4.299 4.350 -0.025 0.000 0.190 256 E C 2.082 178.697 176.600 0.025 0.000 0.975 256 E CA 0.756 57.163 56.400 0.012 0.000 0.813 256 E CB -0.041 29.664 29.700 0.007 0.000 0.768 256 E HN 0.441 nan 8.360 nan 0.000 0.457 257 G N 1.288 110.077 108.800 -0.018 0.000 2.442 257 G HA2 -0.249 3.696 3.960 -0.025 0.000 0.219 257 G HA3 -0.249 3.696 3.960 -0.025 0.000 0.219 257 G C 1.543 176.443 174.900 -0.001 0.000 1.141 257 G CA 0.587 45.736 45.100 0.082 0.000 0.763 257 G HN 0.080 nan 8.290 nan 0.000 0.554 258 L N -1.330 119.803 121.223 -0.149 0.000 2.044 258 L HA 0.017 4.342 4.340 -0.025 0.000 0.205 258 L C 2.547 179.393 176.870 -0.039 0.000 1.075 258 L CA 0.989 55.734 54.840 -0.159 0.000 0.747 258 L CB -0.541 41.366 42.059 -0.254 0.000 0.903 258 L HN 0.252 nan 8.230 nan 0.000 0.435 259 Y N 0.922 121.174 120.300 -0.079 0.000 2.256 259 Y HA -0.266 4.267 4.550 -0.028 0.000 0.288 259 Y C 2.303 178.181 175.900 -0.036 0.000 1.155 259 Y CA 1.332 59.406 58.100 -0.044 0.000 1.203 259 Y CB -0.174 38.259 38.460 -0.046 0.000 0.980 259 Y HN 0.050 nan 8.280 nan 0.000 0.530 260 I N -0.512 120.031 120.570 -0.046 0.000 2.133 260 I HA -0.340 3.814 4.170 -0.025 0.000 0.238 260 I C 2.579 178.631 176.117 -0.108 0.000 1.074 260 I CA 2.014 63.246 61.300 -0.113 0.000 1.342 260 I CB -0.832 37.144 38.000 -0.039 0.000 1.053 260 I HN 0.357 nan 8.210 nan 0.000 0.404 261 T N -1.418 113.113 114.554 -0.039 0.000 2.708 261 T HA -0.175 4.160 4.350 -0.025 0.000 0.266 261 T C 1.619 176.280 174.700 -0.066 0.000 1.037 261 T CA 1.237 63.308 62.100 -0.049 0.000 1.146 261 T CB -0.612 68.206 68.868 -0.084 0.000 0.865 261 T HN 0.385 nan 8.240 nan 0.000 0.435 262 E N 0.977 121.122 120.200 -0.091 0.000 2.160 262 E HA -0.159 4.176 4.350 -0.025 0.000 0.195 262 E C 2.405 178.979 176.600 -0.043 0.000 0.991 262 E CA 1.117 57.488 56.400 -0.048 0.000 0.810 262 E CB -0.125 29.538 29.700 -0.061 0.000 0.742 262 E HN 0.564 nan 8.360 nan 0.000 0.466 263 E N 0.566 120.665 120.200 -0.168 0.000 2.076 263 E HA -0.095 4.240 4.350 -0.025 0.000 0.190 263 E C 2.159 178.824 176.600 0.108 0.000 0.979 263 E CA 0.392 56.736 56.400 -0.093 0.000 0.807 263 E CB 0.016 29.566 29.700 -0.250 0.000 0.761 263 E HN 0.238 nan 8.360 nan 0.000 0.454 264 I N 0.776 121.421 120.570 0.125 0.000 2.286 264 I HA -0.265 3.890 4.170 -0.025 0.000 0.248 264 I C 2.361 178.503 176.117 0.042 0.000 1.115 264 I CA 1.009 62.404 61.300 0.159 0.000 1.392 264 I CB -1.271 36.778 38.000 0.083 0.000 1.065 264 I HN 0.122 nan 8.210 nan 0.000 0.418 265 Y N 2.627 122.879 120.300 -0.079 0.000 2.089 265 Y HA -0.255 4.278 4.550 -0.028 0.000 0.282 265 Y C 2.540 178.410 175.900 -0.051 0.000 1.139 265 Y CA 1.764 59.818 58.100 -0.077 0.000 1.123 265 Y CB -0.523 37.895 38.460 -0.070 0.000 0.980 265 Y HN 0.046 nan 8.280 nan 0.000 0.493 266 K N -0.464 119.802 120.400 -0.223 0.000 2.144 266 K HA -0.256 4.049 4.320 -0.025 0.000 0.209 266 K C 2.102 178.502 176.600 -0.334 0.000 1.047 266 K CA 2.344 58.444 56.287 -0.311 0.000 0.927 266 K CB -0.627 31.794 32.500 -0.132 0.000 0.716 266 K HN 0.650 nan 8.250 nan 0.000 0.454 267 T N -2.616 111.747 114.554 -0.317 0.000 2.746 267 T HA -0.084 4.250 4.350 -0.025 0.000 0.267 267 T C 1.669 176.210 174.700 -0.264 0.000 1.039 267 T CA 1.416 63.302 62.100 -0.356 0.000 1.142 267 T CB -0.470 68.128 68.868 -0.450 0.000 0.866 267 T HN 0.432 nan 8.240 nan 0.000 0.444 268 G N 0.903 109.555 108.800 -0.246 0.000 2.141 268 G HA2 -0.191 3.754 3.960 -0.025 0.000 0.242 268 G HA3 -0.191 3.754 3.960 -0.025 0.000 0.242 268 G C 0.592 175.446 174.900 -0.077 0.000 0.982 268 G CA 0.335 45.331 45.100 -0.174 0.000 0.662 268 G HN 0.602 nan 8.290 nan 0.000 0.527 269 L N -0.376 120.800 121.223 -0.078 0.000 2.693 269 L HA 0.408 4.733 4.340 -0.025 0.000 0.235 269 L C 1.245 178.121 176.870 0.010 0.000 1.127 269 L CA -0.594 54.224 54.840 -0.038 0.000 0.914 269 L CB 0.162 42.184 42.059 -0.062 0.000 1.193 269 L HN 0.232 nan 8.230 nan 0.000 0.502 270 L N 0.400 121.636 121.223 0.021 0.000 2.660 270 L HA -0.098 4.227 4.340 -0.025 0.000 0.272 270 L C 1.182 178.100 176.870 0.081 0.000 1.194 270 L CA 0.865 55.725 54.840 0.033 0.000 0.945 270 L CB 0.837 42.877 42.059 -0.032 0.000 1.212 270 L HN 0.009 nan 8.230 nan 0.000 0.490 271 S N 2.702 118.468 115.700 0.110 0.000 2.641 271 S HA 0.445 4.900 4.470 -0.025 0.000 0.239 271 S C 0.517 175.125 174.600 0.014 0.000 1.081 271 S CA 0.358 58.634 58.200 0.127 0.000 0.904 271 S CB 0.129 63.481 63.200 0.255 0.000 0.803 271 S HN 0.822 nan 8.310 nan 0.000 0.510 272 G N 1.432 110.255 108.800 0.038 0.000 2.732 272 G HA2 0.603 4.548 3.960 -0.025 0.000 0.295 272 G HA3 0.603 4.548 3.960 -0.025 0.000 0.295 272 G C -1.476 173.331 174.900 -0.156 0.000 1.456 272 G CA -0.487 44.546 45.100 -0.112 0.000 1.050 272 G HN 0.384 nan 8.290 nan 0.000 0.525 273 L N 1.291 122.447 121.223 -0.111 0.000 2.416 273 L HA 0.743 5.067 4.340 -0.025 0.000 0.263 273 L C -0.926 175.867 176.870 -0.129 0.000 1.065 273 L CA -0.934 53.828 54.840 -0.130 0.000 0.798 273 L CB 2.114 44.163 42.059 -0.016 0.000 1.267 273 L HN 0.352 nan 8.230 nan 0.000 0.467 274 D N 2.391 122.740 120.400 -0.085 0.000 2.452 274 D HA 0.256 4.881 4.640 -0.025 0.000 0.226 274 D C -1.135 175.153 176.300 -0.019 0.000 1.366 274 D CA -0.247 53.739 54.000 -0.024 0.000 0.986 274 D CB 1.780 42.581 40.800 0.002 0.000 1.420 274 D HN 0.143 nan 8.370 nan 0.000 0.583 275 I N 4.113 124.670 120.570 -0.021 0.000 2.361 275 I HA 0.281 4.435 4.170 -0.025 0.000 0.282 275 I C 0.179 176.263 176.117 -0.055 0.000 1.075 275 I CA -0.227 61.042 61.300 -0.050 0.000 1.205 275 I CB 0.415 38.379 38.000 -0.059 0.000 1.406 275 I HN 0.223 nan 8.210 nan 0.000 0.481 276 M N 4.104 123.629 119.600 -0.124 0.000 2.811 276 M HA 0.431 4.896 4.480 -0.025 0.000 0.303 276 M C 0.876 177.127 176.300 -0.081 0.000 1.227 276 M CA -0.371 54.857 55.300 -0.121 0.000 0.874 276 M CB 1.012 33.451 32.600 -0.269 0.000 1.681 276 M HN 0.273 nan 8.290 nan 0.000 0.500 277 E N -1.254 118.941 120.200 -0.009 0.000 3.628 277 E HA -0.118 4.217 4.350 -0.025 0.000 0.309 277 E C -0.773 175.854 176.600 0.044 0.000 0.839 277 E CA 0.335 56.758 56.400 0.039 0.000 1.123 277 E CB -2.248 27.477 29.700 0.043 0.000 1.568 277 E HN 0.500 nan 8.360 nan 0.000 0.440 278 V N 2.293 122.225 119.914 0.029 0.000 2.415 278 V HA 0.127 4.232 4.120 -0.025 0.000 0.267 278 V C 0.778 176.894 176.094 0.037 0.000 1.042 278 V CA -0.064 62.254 62.300 0.029 0.000 1.000 278 V CB 0.910 32.742 31.823 0.015 0.000 1.015 278 V HN 0.124 nan 8.190 nan 0.000 0.478 279 N N 7.561 126.285 118.700 0.039 0.000 2.626 279 N HA 0.341 5.066 4.740 -0.025 0.000 0.242 279 N C -1.975 173.552 175.510 0.029 0.000 1.005 279 N CA -2.032 51.039 53.050 0.035 0.000 0.905 279 N CB 2.353 40.864 38.487 0.040 0.000 1.128 279 N HN 0.182 nan 8.380 nan 0.000 0.512 280 P HA -0.167 nan 4.420 nan 0.000 0.214 280 P C 1.458 178.768 177.300 0.017 0.000 1.163 280 P CA 2.050 65.161 63.100 0.019 0.000 0.889 280 P CB 0.020 31.730 31.700 0.016 0.000 0.790 281 T N -1.737 112.826 114.554 0.015 0.000 2.721 281 T HA -0.198 4.137 4.350 -0.025 0.000 0.268 281 T C 1.340 176.048 174.700 0.014 0.000 1.038 281 T CA 1.235 63.343 62.100 0.012 0.000 1.145 281 T CB -1.569 67.305 68.868 0.010 0.000 0.858 281 T HN 0.040 nan 8.240 nan 0.000 0.459 282 L N 1.757 122.991 121.223 0.019 0.000 2.855 282 L HA 0.375 4.700 4.340 -0.025 0.000 0.245 282 L C 1.092 177.974 176.870 0.020 0.000 1.276 282 L CA -0.458 54.395 54.840 0.021 0.000 1.118 282 L CB -0.634 41.443 42.059 0.029 0.000 1.444 282 L HN 0.381 nan 8.230 nan 0.000 0.440 283 G N -0.543 108.266 108.800 0.016 0.000 2.384 283 G HA2 0.225 4.169 3.960 -0.025 0.000 0.316 283 G HA3 0.225 4.169 3.960 -0.025 0.000 0.316 283 G C 0.717 175.622 174.900 0.008 0.000 1.160 283 G CA -0.483 44.625 45.100 0.013 0.000 0.936 283 G HN -0.036 nan 8.290 nan 0.000 0.455 284 K N 0.549 120.952 120.400 0.006 0.000 2.160 284 K HA -0.069 4.236 4.320 -0.025 0.000 0.206 284 K C 1.398 177.999 176.600 0.001 0.000 1.047 284 K CA 1.414 57.703 56.287 0.003 0.000 0.930 284 K CB -0.137 32.363 32.500 0.000 0.000 0.720 284 K HN 0.709 nan 8.250 nan 0.000 0.450 285 T N -3.590 110.964 114.554 0.001 0.000 2.909 285 T HA 0.339 4.674 4.350 -0.025 0.000 0.299 285 T C -2.601 172.100 174.700 0.001 0.000 1.073 285 T CA -1.959 60.141 62.100 -0.001 0.000 0.999 285 T CB 2.521 71.387 68.868 -0.004 0.000 1.098 285 T HN -0.316 nan 8.240 nan 0.000 0.477 286 P HA -0.148 nan 4.420 nan 0.000 0.220 286 P C 1.352 178.653 177.300 0.003 0.000 1.144 286 P CA 1.299 64.401 63.100 0.003 0.000 0.800 286 P CB 0.163 31.864 31.700 0.002 0.000 0.772 287 E N 0.998 121.198 120.200 -0.000 0.000 2.072 287 E HA -0.222 4.112 4.350 -0.025 0.000 0.191 287 E C 1.696 178.297 176.600 0.002 0.000 0.985 287 E CA 1.599 57.998 56.400 -0.001 0.000 0.801 287 E CB -1.277 28.419 29.700 -0.006 0.000 0.750 287 E HN 0.261 nan 8.360 nan 0.000 0.452 288 E N 0.304 120.505 120.200 0.002 0.000 2.160 288 E HA -0.127 4.208 4.350 -0.025 0.000 0.195 288 E C 2.142 178.752 176.600 0.016 0.000 0.991 288 E CA 1.483 57.886 56.400 0.006 0.000 0.810 288 E CB -0.035 29.668 29.700 0.004 0.000 0.742 288 E HN 0.252 nan 8.360 nan 0.000 0.466 289 V N 1.122 121.045 119.914 0.014 0.000 2.871 289 V HA -0.132 3.973 4.120 -0.025 0.000 0.256 289 V C 2.127 178.232 176.094 0.018 0.000 1.082 289 V CA 1.625 63.936 62.300 0.018 0.000 1.105 289 V CB -0.342 31.489 31.823 0.014 0.000 0.713 289 V HN 0.260 nan 8.190 nan 0.000 0.473 290 T N -0.654 113.909 114.554 0.015 0.000 2.894 290 T HA -0.085 4.250 4.350 -0.025 0.000 0.258 290 T C 2.072 176.787 174.700 0.024 0.000 1.043 290 T CA 0.874 62.983 62.100 0.015 0.000 1.141 290 T CB -0.142 68.731 68.868 0.008 0.000 0.873 290 T HN 0.301 nan 8.240 nan 0.000 0.449 291 R N 0.638 121.154 120.500 0.027 0.000 2.127 291 R HA -0.109 4.216 4.340 -0.025 0.000 0.238 291 R C 2.174 178.520 176.300 0.076 0.000 1.134 291 R CA 1.552 57.679 56.100 0.045 0.000 0.975 291 R CB -0.318 30.005 30.300 0.038 0.000 0.865 291 R HN 0.293 nan 8.270 nan 0.000 0.447 292 T N -0.141 114.449 114.554 0.061 0.000 2.851 292 T HA -0.030 4.305 4.350 -0.025 0.000 0.262 292 T C 1.766 176.490 174.700 0.041 0.000 1.043 292 T CA 1.092 63.230 62.100 0.064 0.000 1.140 292 T CB 0.040 68.938 68.868 0.050 0.000 0.872 292 T HN 0.017 nan 8.240 nan 0.000 0.446 293 V N 2.852 122.783 119.914 0.029 0.000 2.515 293 V HA -0.113 3.992 4.120 -0.025 0.000 0.250 293 V C 2.257 178.360 176.094 0.016 0.000 1.058 293 V CA 1.245 63.554 62.300 0.015 0.000 1.064 293 V CB -0.532 31.298 31.823 0.012 0.000 0.675 293 V HN 0.479 nan 8.190 nan 0.000 0.461 294 N N 0.635 119.355 118.700 0.033 0.000 2.300 294 N HA -0.101 4.623 4.740 -0.025 0.000 0.179 294 N C 1.986 177.545 175.510 0.083 0.000 1.016 294 N CA 1.821 54.898 53.050 0.045 0.000 0.876 294 N CB -0.355 38.157 38.487 0.043 0.000 0.979 294 N HN 0.664 nan 8.380 nan 0.000 0.432 295 T N -2.389 112.237 114.554 0.120 0.000 3.129 295 T HA 0.367 4.702 4.350 -0.025 0.000 0.251 295 T C 1.703 176.384 174.700 -0.031 0.000 1.117 295 T CA 0.422 62.636 62.100 0.191 0.000 1.034 295 T CB 0.189 69.268 68.868 0.351 0.000 0.968 295 T HN 0.104 nan 8.240 nan 0.000 0.526 296 A N 1.025 123.813 122.820 -0.054 0.000 1.887 296 A HA 0.320 4.625 4.320 -0.025 0.000 0.212 296 A C 2.417 179.909 177.584 -0.154 0.000 1.198 296 A CA 0.843 52.789 52.037 -0.152 0.000 0.628 296 A CB -0.747 18.199 19.000 -0.091 0.000 0.847 296 A HN 0.357 nan 8.150 nan 0.000 0.449 297 V N 0.266 120.136 119.914 -0.074 0.000 2.261 297 V HA -0.238 3.866 4.120 -0.025 0.000 0.246 297 V C 3.091 179.147 176.094 -0.064 0.000 1.047 297 V CA 1.904 64.171 62.300 -0.054 0.000 1.015 297 V CB -1.313 30.499 31.823 -0.018 0.000 0.642 297 V HN 0.593 nan 8.190 nan 0.000 0.446 298 A N 0.029 122.824 122.820 -0.042 0.000 1.896 298 A HA -0.285 4.019 4.320 -0.025 0.000 0.220 298 A C 2.222 179.712 177.584 -0.156 0.000 1.206 298 A CA 2.471 54.476 52.037 -0.054 0.000 0.647 298 A CB -0.796 18.213 19.000 0.015 0.000 0.828 298 A HN 0.513 nan 8.150 nan 0.000 0.455 299 L N -0.982 120.089 121.223 -0.253 0.000 2.013 299 L HA -0.241 4.084 4.340 -0.025 0.000 0.212 299 L C 2.885 179.603 176.870 -0.253 0.000 1.073 299 L CA 2.046 56.678 54.840 -0.347 0.000 0.753 299 L CB -1.199 40.496 42.059 -0.606 0.000 0.890 299 L HN 0.438 nan 8.230 nan 0.000 0.432 300 T N 0.298 114.746 114.554 -0.177 0.000 2.622 300 T HA -0.204 4.131 4.350 -0.025 0.000 0.266 300 T C 1.977 176.700 174.700 0.038 0.000 1.047 300 T CA 1.393 63.463 62.100 -0.050 0.000 1.159 300 T CB -0.465 68.423 68.868 0.034 0.000 0.863 300 T HN 0.168 nan 8.240 nan 0.000 0.422 301 L N 0.951 122.197 121.223 0.039 0.000 2.021 301 L HA -0.223 4.102 4.340 -0.025 0.000 0.215 301 L C 2.903 179.749 176.870 -0.041 0.000 1.074 301 L CA 1.514 56.386 54.840 0.054 0.000 0.760 301 L CB -0.745 41.313 42.059 -0.002 0.000 0.889 301 L HN 0.305 nan 8.230 nan 0.000 0.433 302 S N -0.853 114.775 115.700 -0.121 0.000 2.374 302 S HA -0.242 4.213 4.470 -0.025 0.000 0.227 302 S C 2.008 176.458 174.600 -0.250 0.000 1.037 302 S CA 1.700 59.798 58.200 -0.170 0.000 1.024 302 S CB -0.386 62.712 63.200 -0.170 0.000 0.861 302 S HN 0.565 nan 8.310 nan 0.000 0.456 303 C N 0.676 119.760 119.300 -0.361 0.000 2.413 303 C HA 0.056 4.501 4.460 -0.025 0.000 0.292 303 C C 1.288 175.780 174.990 -0.830 0.000 1.435 303 C CA 0.202 58.871 59.018 -0.583 0.000 1.791 303 C CB -1.964 25.275 27.740 -0.835 0.000 1.784 303 C HN 0.613 nan 8.230 nan 0.000 0.548 304 F N -0.194 119.596 119.950 -0.267 0.000 2.698 304 F HA 0.423 4.934 4.527 -0.027 0.000 0.304 304 F C 1.601 177.012 175.800 -0.648 0.000 1.108 304 F CA 0.496 58.256 58.000 -0.399 0.000 1.263 304 F CB -0.257 38.452 39.000 -0.486 0.000 1.013 304 F HN 0.210 nan 8.300 nan 0.000 0.532 305 G N -0.490 107.656 108.800 -1.089 0.000 2.253 305 G HA2 -0.244 3.701 3.960 -0.025 0.000 0.209 305 G HA3 -0.244 3.701 3.960 -0.025 0.000 0.209 305 G C 0.526 175.170 174.900 -0.427 0.000 0.997 305 G CA -0.112 44.213 45.100 -1.291 0.000 0.640 305 G HN 0.138 nan 8.290 nan 0.000 0.496 306 T N 3.457 117.866 114.554 -0.240 0.000 3.738 306 T HA 0.325 4.660 4.350 -0.025 0.000 0.231 306 T C 0.848 175.506 174.700 -0.069 0.000 0.967 306 T CA 0.618 62.656 62.100 -0.102 0.000 1.227 306 T CB 0.015 68.846 68.868 -0.063 0.000 1.136 306 T HN 0.465 nan 8.240 nan 0.000 0.807 307 K N 1.401 121.780 120.400 -0.035 0.000 2.286 307 K HA 0.179 4.483 4.320 -0.025 0.000 0.256 307 K C 1.319 177.934 176.600 0.025 0.000 0.999 307 K CA -0.345 55.951 56.287 0.014 0.000 0.908 307 K CB 0.652 33.187 32.500 0.058 0.000 0.981 307 K HN 0.333 nan 8.250 nan 0.000 0.500 308 R N 1.118 121.641 120.500 0.039 0.000 2.317 308 R HA -0.055 4.270 4.340 -0.025 0.000 0.208 308 R C 0.933 177.263 176.300 0.051 0.000 0.914 308 R CA 0.530 56.658 56.100 0.046 0.000 1.060 308 R CB 0.183 30.515 30.300 0.054 0.000 1.015 308 R HN 0.673 nan 8.270 nan 0.000 0.498 309 E N -0.594 119.639 120.200 0.055 0.000 2.481 309 E HA 0.217 4.552 4.350 -0.025 0.000 0.198 309 E C 0.418 177.051 176.600 0.055 0.000 1.027 309 E CA 0.108 56.540 56.400 0.054 0.000 0.900 309 E CB 0.784 30.519 29.700 0.059 0.000 0.993 309 E HN 0.108 nan 8.360 nan 0.000 0.482 310 G N 0.736 109.572 108.800 0.060 0.000 2.484 310 G HA2 -0.079 3.866 3.960 -0.025 0.000 0.685 310 G HA3 -0.079 3.866 3.960 -0.025 0.000 0.685 310 G C -1.693 173.269 174.900 0.102 0.000 1.294 310 G CA -0.770 44.372 45.100 0.070 0.000 0.879 310 G HN 0.101 nan 8.290 nan 0.000 0.646 311 N N 1.264 120.029 118.700 0.109 0.000 2.558 311 N HA 0.282 5.007 4.740 -0.025 0.000 0.285 311 N C -0.832 174.757 175.510 0.132 0.000 1.112 311 N CA -0.654 52.461 53.050 0.108 0.000 0.857 311 N CB 1.381 39.891 38.487 0.039 0.000 1.376 311 N HN 0.844 nan 8.380 nan 0.000 0.526 312 H N 0.233 119.314 119.070 0.020 0.000 2.472 312 H HA 0.502 5.063 4.556 0.009 0.000 0.338 312 H C -0.255 175.082 175.328 0.015 0.000 1.133 312 H CA -0.298 55.759 56.048 0.016 0.000 1.216 312 H CB 1.465 31.236 29.762 0.015 0.000 1.497 312 H HN 0.116 nan 8.280 nan 0.000 0.500 313 K N 0.000 120.381 120.400 -0.032 0.000 2.780 313 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 313 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 313 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543