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 3lsf_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.616 176.600 0.027 0.000 0.988 4 K CA 0.000 56.295 56.287 0.014 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 5 T N 2.629 117.202 114.554 0.031 0.000 2.853 5 T HA 0.114 4.463 4.350 -0.001 0.000 0.298 5 T C -0.004 174.715 174.700 0.033 0.000 0.978 5 T CA -0.292 61.841 62.100 0.055 0.000 1.152 5 T CB 0.540 69.431 68.868 0.039 0.000 0.914 5 T HN 0.259 nan 8.240 nan 0.000 0.539 6 V N 5.329 125.274 119.914 0.053 0.000 2.508 6 V HA 0.097 4.217 4.120 -0.001 0.000 0.281 6 V C 0.520 176.630 176.094 0.027 0.000 1.041 6 V CA -0.465 61.800 62.300 -0.057 0.000 1.016 6 V CB 0.952 32.570 31.823 -0.342 0.000 0.984 6 V HN 0.646 nan 8.190 nan 0.000 0.478 7 V N 6.719 126.621 119.914 -0.019 0.000 2.432 7 V HA 0.230 4.349 4.120 -0.001 0.000 0.271 7 V C 0.133 176.223 176.094 -0.006 0.000 1.046 7 V CA -0.235 62.067 62.300 0.005 0.000 0.945 7 V CB 1.412 33.227 31.823 -0.014 0.000 0.992 7 V HN 0.610 nan 8.190 nan 0.000 0.471 8 V N 4.424 124.360 119.914 0.037 0.000 2.370 8 V HA 0.359 4.479 4.120 -0.001 0.000 0.283 8 V C 0.387 176.465 176.094 -0.027 0.000 1.023 8 V CA -0.290 62.019 62.300 0.013 0.000 0.857 8 V CB 1.805 33.676 31.823 0.081 0.000 0.985 8 V HN 0.907 nan 8.190 nan 0.000 0.443 9 T N 3.794 118.314 114.554 -0.056 0.000 2.837 9 T HA 0.602 4.951 4.350 -0.001 0.000 0.285 9 T C -0.189 174.450 174.700 -0.101 0.000 0.984 9 T CA 0.122 62.175 62.100 -0.078 0.000 1.049 9 T CB 1.256 70.080 68.868 -0.073 0.000 0.947 9 T HN 0.913 nan 8.240 nan 0.000 0.472 10 T N 3.512 117.983 114.554 -0.137 0.000 2.647 10 T HA 0.711 5.060 4.350 -0.001 0.000 0.295 10 T C -1.683 172.897 174.700 -0.201 0.000 1.126 10 T CA -0.671 61.331 62.100 -0.163 0.000 1.040 10 T CB 1.138 69.906 68.868 -0.168 0.000 1.472 10 T HN 0.684 nan 8.240 nan 0.000 0.500 11 I N 1.201 121.640 120.570 -0.219 0.000 2.686 11 I HA 0.526 4.695 4.170 -0.001 0.000 0.295 11 I C -1.255 174.760 176.117 -0.169 0.000 1.114 11 I CA -1.204 59.952 61.300 -0.241 0.000 1.038 11 I CB 1.767 39.514 38.000 -0.421 0.000 1.238 11 I HN 0.562 nan 8.210 nan 0.000 0.420 12 L N 6.118 127.265 121.223 -0.127 0.000 2.454 12 L HA 0.302 4.642 4.340 -0.001 0.000 0.284 12 L C -0.642 176.211 176.870 -0.029 0.000 1.139 12 L CA 0.337 55.137 54.840 -0.068 0.000 0.911 12 L CB -0.111 41.925 42.059 -0.039 0.000 1.262 12 L HN 0.483 nan 8.230 nan 0.000 0.453 13 E N 2.088 122.287 120.200 -0.001 0.000 2.274 13 E HA 0.299 4.649 4.350 -0.001 0.000 0.269 13 E C -1.099 175.525 176.600 0.040 0.000 0.891 13 E CA -0.396 56.045 56.400 0.068 0.000 0.784 13 E CB 1.539 31.318 29.700 0.132 0.000 1.225 13 E HN 0.324 nan 8.360 nan 0.000 0.412 14 S N 5.504 121.173 115.700 -0.052 0.000 2.565 14 S HA 0.308 4.777 4.470 -0.001 0.000 0.276 14 S C -1.940 172.211 174.600 -0.749 0.000 1.326 14 S CA -0.883 57.122 58.200 -0.326 0.000 1.045 14 S CB 0.993 64.078 63.200 -0.191 0.000 0.918 14 S HN 0.518 nan 8.310 nan 0.000 0.505 15 P HA 0.231 nan 4.420 nan 0.000 0.262 15 P C -0.194 176.620 177.300 -0.810 0.000 1.651 15 P CA -0.125 62.362 63.100 -1.022 0.000 1.119 15 P CB -0.087 30.886 31.700 -1.212 0.000 1.552 16 Y N -0.025 120.037 120.300 -0.397 0.000 2.184 16 Y HA 0.025 4.575 4.550 -0.001 0.000 0.290 16 Y C 1.362 177.105 175.900 -0.262 0.000 1.129 16 Y CA 1.051 59.021 58.100 -0.216 0.000 1.144 16 Y CB 0.037 38.449 38.460 -0.080 0.000 0.995 16 Y HN -0.225 nan 8.280 nan 0.000 0.513 17 V N 1.157 121.023 119.914 -0.079 0.000 2.655 17 V HA 0.356 4.475 4.120 -0.001 0.000 0.301 17 V C -0.693 175.353 176.094 -0.081 0.000 1.082 17 V CA -0.937 61.295 62.300 -0.112 0.000 0.899 17 V CB 1.753 33.505 31.823 -0.120 0.000 1.014 17 V HN 0.069 nan 8.190 nan 0.000 0.429 18 M N 4.629 124.199 119.600 -0.049 0.000 2.550 18 M HA 0.648 5.128 4.480 -0.001 0.000 0.292 18 M C -0.901 175.443 176.300 0.075 0.000 1.221 18 M CA -0.776 54.525 55.300 0.001 0.000 0.873 18 M CB 2.475 35.062 32.600 -0.023 0.000 1.727 18 M HN 0.350 nan 8.290 nan 0.000 0.459 19 M N 1.841 121.467 119.600 0.043 0.000 2.228 19 M HA 0.295 4.775 4.480 -0.001 0.000 0.351 19 M C -0.174 176.158 176.300 0.053 0.000 1.233 19 M CA 0.205 55.491 55.300 -0.024 0.000 1.129 19 M CB -0.128 32.341 32.600 -0.218 0.000 1.604 19 M HN 0.544 nan 8.290 nan 0.000 0.457 20 K N 1.575 122.013 120.400 0.064 0.000 2.319 20 K HA -0.009 4.310 4.320 -0.001 0.000 0.265 20 K C 0.949 177.636 176.600 0.146 0.000 1.000 20 K CA -0.206 56.144 56.287 0.106 0.000 0.943 20 K CB 0.700 33.249 32.500 0.082 0.000 0.950 20 K HN 0.366 nan 8.250 nan 0.000 0.485 21 K N 1.751 122.215 120.400 0.106 0.000 2.034 21 K HA -0.206 4.113 4.320 -0.001 0.000 0.214 21 K C 1.064 177.690 176.600 0.043 0.000 1.051 21 K CA 2.049 58.385 56.287 0.081 0.000 0.931 21 K CB -0.133 32.400 32.500 0.054 0.000 0.715 21 K HN 0.635 nan 8.250 nan 0.000 0.446 22 N N -0.056 118.655 118.700 0.019 0.000 2.376 22 N HA -0.020 4.719 4.740 -0.001 0.000 0.249 22 N C 0.640 176.101 175.510 -0.082 0.000 1.140 22 N CA 0.191 53.212 53.050 -0.049 0.000 0.870 22 N CB -0.692 37.778 38.487 -0.028 0.000 1.124 22 N HN 0.462 nan 8.380 nan 0.000 0.505 23 H N 0.907 119.947 119.070 -0.050 0.000 2.426 23 H HA -0.134 4.422 4.556 -0.001 0.000 0.298 23 H C 1.235 176.511 175.328 -0.087 0.000 1.107 23 H CA 1.894 57.886 56.048 -0.095 0.000 1.298 23 H CB -0.228 29.452 29.762 -0.137 0.000 1.377 23 H HN 0.505 nan 8.280 nan 0.000 0.519 24 E N 0.174 120.042 120.200 -0.554 0.000 2.333 24 E HA -0.116 4.234 4.350 -0.001 0.000 0.198 24 E C 1.051 177.570 176.600 -0.134 0.000 1.007 24 E CA 0.862 57.082 56.400 -0.300 0.000 0.845 24 E CB -0.091 29.412 29.700 -0.328 0.000 0.766 24 E HN 0.476 nan 8.360 nan 0.000 0.507 25 M N 0.773 120.303 119.600 -0.116 0.000 2.428 25 M HA 0.304 4.783 4.480 -0.001 0.000 0.239 25 M C 0.310 176.582 176.300 -0.045 0.000 1.121 25 M CA 0.142 55.401 55.300 -0.067 0.000 1.019 25 M CB -0.105 32.460 32.600 -0.058 0.000 1.485 25 M HN 0.056 nan 8.290 nan 0.000 0.484 26 L N -0.425 120.771 121.223 -0.044 0.000 2.313 26 L HA 0.472 4.811 4.340 -0.001 0.000 0.268 26 L C 0.079 176.925 176.870 -0.040 0.000 1.010 26 L CA -0.680 54.139 54.840 -0.035 0.000 0.814 26 L CB 1.816 43.855 42.059 -0.033 0.000 1.304 26 L HN 0.025 nan 8.230 nan 0.000 0.441 27 E N -0.298 119.880 120.200 -0.038 0.000 2.238 27 E HA 0.505 4.855 4.350 -0.001 0.000 0.267 27 E C 0.066 176.643 176.600 -0.039 0.000 0.887 27 E CA -0.008 56.370 56.400 -0.035 0.000 0.769 27 E CB 2.149 31.835 29.700 -0.024 0.000 1.187 27 E HN 0.769 nan 8.360 nan 0.000 0.416 28 G N 3.173 111.956 108.800 -0.028 0.000 2.611 28 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.301 28 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.301 28 G C 0.718 175.636 174.900 0.030 0.000 1.233 28 G CA 0.515 45.615 45.100 0.001 0.000 0.993 28 G HN 0.624 nan 8.290 nan 0.000 0.553 29 N N 0.997 119.718 118.700 0.035 0.000 2.364 29 N HA -0.024 4.715 4.740 -0.001 0.000 0.183 29 N C 1.926 177.505 175.510 0.115 0.000 1.022 29 N CA 1.478 54.603 53.050 0.125 0.000 0.883 29 N CB -0.257 38.224 38.487 -0.010 0.000 0.965 29 N HN 0.625 nan 8.380 nan 0.000 0.438 30 E N 0.945 121.154 120.200 0.015 0.000 2.338 30 E HA 0.012 4.362 4.350 -0.001 0.000 0.197 30 E C 1.466 178.031 176.600 -0.058 0.000 1.007 30 E CA 0.482 56.883 56.400 0.002 0.000 0.849 30 E CB 0.085 29.780 29.700 -0.009 0.000 0.774 30 E HN 0.271 nan 8.360 nan 0.000 0.506 31 R N -0.959 119.412 120.500 -0.215 0.000 2.237 31 R HA -0.041 4.298 4.340 -0.001 0.000 0.219 31 R C -0.093 175.931 176.300 -0.459 0.000 1.080 31 R CA 0.617 56.471 56.100 -0.410 0.000 0.995 31 R CB 0.030 29.880 30.300 -0.750 0.000 0.875 31 R HN 0.148 nan 8.270 nan 0.000 0.462 32 Y N 0.230 120.542 120.300 0.021 0.000 2.549 32 Y HA 0.320 4.869 4.550 -0.001 0.000 0.339 32 Y C 0.080 175.987 175.900 0.011 0.000 1.053 32 Y CA -1.471 56.626 58.100 -0.005 0.000 1.105 32 Y CB 1.407 39.854 38.460 -0.022 0.000 1.258 32 Y HN -0.017 nan 8.280 nan 0.000 0.478 33 E N 0.014 120.298 120.200 0.140 0.000 2.433 33 E HA 0.839 5.188 4.350 -0.001 0.000 0.278 33 E C -0.686 175.762 176.600 -0.253 0.000 0.976 33 E CA -1.218 55.215 56.400 0.054 0.000 0.793 33 E CB 2.669 32.483 29.700 0.190 0.000 1.311 33 E HN 0.917 nan 8.360 nan 0.000 0.460 34 G N 0.027 108.428 108.800 -0.664 0.000 2.359 34 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.303 34 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.303 34 G C -0.545 173.564 174.900 -1.319 0.000 1.293 34 G CA -0.322 43.816 45.100 -1.605 0.000 0.964 34 G HN 0.652 nan 8.290 nan 0.000 0.531 35 Y N -0.168 119.235 120.300 -1.495 0.000 2.114 35 Y HA -0.164 4.386 4.550 -0.001 0.000 0.282 35 Y C 3.005 178.798 175.900 -0.179 0.000 1.165 35 Y CA 3.228 60.973 58.100 -0.592 0.000 1.148 35 Y CB -0.301 38.052 38.460 -0.179 0.000 0.972 35 Y HN 0.543 nan 8.280 nan 0.000 0.504 36 C N -1.096 118.257 119.300 0.089 0.000 2.464 36 C HA -0.052 4.408 4.460 -0.001 0.000 0.278 36 C C 2.701 177.633 174.990 -0.096 0.000 1.375 36 C CA 0.739 59.780 59.018 0.039 0.000 1.761 36 C CB -0.992 26.824 27.740 0.127 0.000 1.944 36 C HN 0.514 nan 8.230 nan 0.000 0.509 37 V N 1.095 120.944 119.914 -0.108 0.000 2.358 37 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 37 V C 2.088 178.167 176.094 -0.024 0.000 1.047 37 V CA 2.111 64.388 62.300 -0.039 0.000 1.035 37 V CB -0.609 31.211 31.823 -0.005 0.000 0.658 37 V HN 0.439 nan 8.190 nan 0.000 0.452 38 D N -0.082 120.286 120.400 -0.053 0.000 2.117 38 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 38 D C 1.925 178.156 176.300 -0.115 0.000 0.982 38 D CA 1.035 55.030 54.000 -0.010 0.000 0.828 38 D CB -0.268 40.589 40.800 0.095 0.000 0.967 38 D HN 0.330 nan 8.370 nan 0.000 0.464 39 L N 0.853 121.930 121.223 -0.244 0.000 2.056 39 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 39 L C 2.064 178.791 176.870 -0.238 0.000 1.078 39 L CA 1.647 56.313 54.840 -0.291 0.000 0.749 39 L CB -0.836 40.963 42.059 -0.434 0.000 0.901 39 L HN -0.031 nan 8.230 nan 0.000 0.433 40 A N -0.276 122.406 122.820 -0.229 0.000 1.908 40 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 40 A C 2.476 179.792 177.584 -0.446 0.000 1.181 40 A CA 2.028 53.872 52.037 -0.323 0.000 0.627 40 A CB -1.243 17.588 19.000 -0.281 0.000 0.818 40 A HN 0.590 nan 8.150 nan 0.000 0.445 41 A N -0.715 121.975 122.820 -0.217 0.000 1.902 41 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 41 A C 2.003 179.515 177.584 -0.120 0.000 1.181 41 A CA 1.734 53.721 52.037 -0.084 0.000 0.623 41 A CB -0.394 18.651 19.000 0.074 0.000 0.818 41 A HN 0.487 nan 8.150 nan 0.000 0.443 42 E N -0.207 119.935 120.200 -0.096 0.000 2.072 42 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 42 E C 2.078 178.674 176.600 -0.006 0.000 0.982 42 E CA 0.728 57.126 56.400 -0.003 0.000 0.803 42 E CB -0.308 29.390 29.700 -0.004 0.000 0.755 42 E HN 0.533 nan 8.360 nan 0.000 0.453 43 I N 1.220 121.703 120.570 -0.144 0.000 2.208 43 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 43 I C 2.417 178.333 176.117 -0.336 0.000 1.097 43 I CA 1.125 62.332 61.300 -0.154 0.000 1.363 43 I CB -1.409 36.513 38.000 -0.129 0.000 1.051 43 I HN -0.054 nan 8.210 nan 0.000 0.413 44 A N 0.468 122.923 122.820 -0.609 0.000 1.930 44 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 44 A C 2.467 179.646 177.584 -0.675 0.000 1.175 44 A CA 1.673 52.991 52.037 -1.197 0.000 0.627 44 A CB -0.515 17.912 19.000 -0.954 0.000 0.815 44 A HN 0.383 nan 8.150 nan 0.000 0.443 45 K N -1.200 119.001 120.400 -0.332 0.000 2.097 45 K HA -0.172 4.147 4.320 -0.001 0.000 0.205 45 K C 1.819 178.262 176.600 -0.261 0.000 1.050 45 K CA 1.346 57.488 56.287 -0.241 0.000 0.938 45 K CB -0.309 32.074 32.500 -0.195 0.000 0.718 45 K HN 0.667 nan 8.250 nan 0.000 0.442 46 H N -0.825 118.137 119.070 -0.180 0.000 2.470 46 H HA -0.025 4.531 4.556 -0.001 0.000 0.289 46 H C 1.940 177.212 175.328 -0.093 0.000 1.033 46 H CA 1.221 57.203 56.048 -0.110 0.000 1.331 46 H CB 0.242 29.954 29.762 -0.083 0.000 1.414 46 H HN 0.311 nan 8.280 nan 0.000 0.545 47 C N -0.298 118.973 119.300 -0.049 0.000 2.673 47 C HA 0.253 4.713 4.460 -0.001 0.000 0.264 47 C C 1.558 176.559 174.990 0.019 0.000 1.304 47 C CA 0.569 59.603 59.018 0.026 0.000 1.727 47 C CB -0.376 27.465 27.740 0.170 0.000 1.932 47 C HN 0.782 nan 8.230 nan 0.000 0.563 48 G N 1.831 110.556 108.800 -0.124 0.000 2.289 48 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.280 48 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.280 48 G C -0.373 174.560 174.900 0.055 0.000 1.089 48 G CA 0.414 45.481 45.100 -0.055 0.000 0.939 48 G HN 0.748 nan 8.290 nan 0.000 0.499 49 F N -1.650 118.326 119.950 0.043 0.000 2.588 49 F HA 0.867 5.394 4.527 -0.001 0.000 0.314 49 F C -0.068 175.808 175.800 0.127 0.000 1.069 49 F CA -2.351 55.687 58.000 0.063 0.000 0.931 49 F CB 1.260 40.290 39.000 0.050 0.000 1.260 49 F HN 0.031 nan 8.300 nan 0.000 0.465 50 K N 1.707 122.341 120.400 0.389 0.000 2.118 50 K HA 0.468 4.787 4.320 -0.001 0.000 0.264 50 K C -1.505 175.385 176.600 0.483 0.000 1.000 50 K CA -0.669 55.805 56.287 0.311 0.000 0.929 50 K CB 1.416 33.996 32.500 0.134 0.000 1.021 50 K HN 0.837 nan 8.250 nan 0.000 0.463 51 Y N -1.471 118.950 120.300 0.201 0.000 2.625 51 Y HA 0.546 5.095 4.550 -0.001 0.000 0.338 51 Y C -1.380 174.581 175.900 0.102 0.000 1.123 51 Y CA -1.489 56.726 58.100 0.191 0.000 1.046 51 Y CB 1.371 40.017 38.460 0.310 0.000 1.299 51 Y HN 0.416 nan 8.280 nan 0.000 0.464 52 K N 2.789 123.255 120.400 0.111 0.000 2.545 52 K HA 0.576 4.895 4.320 -0.001 0.000 0.252 52 K C -1.875 174.794 176.600 0.115 0.000 0.948 52 K CA -0.521 55.779 56.287 0.022 0.000 0.827 52 K CB 1.133 33.643 32.500 0.017 0.000 1.128 52 K HN 0.868 nan 8.250 nan 0.000 0.429 53 L N 3.743 125.035 121.223 0.115 0.000 2.380 53 L HA 0.368 4.708 4.340 -0.001 0.000 0.273 53 L C 0.174 177.031 176.870 -0.021 0.000 1.138 53 L CA -0.245 54.627 54.840 0.053 0.000 0.832 53 L CB 1.168 43.220 42.059 -0.012 0.000 1.124 53 L HN 0.792 nan 8.230 nan 0.000 0.454 54 T N 0.474 114.981 114.554 -0.080 0.000 2.912 54 T HA 0.565 4.914 4.350 -0.001 0.000 0.299 54 T C -0.488 174.130 174.700 -0.137 0.000 1.052 54 T CA -0.858 61.199 62.100 -0.072 0.000 0.996 54 T CB 1.696 70.551 68.868 -0.022 0.000 1.070 54 T HN 0.156 nan 8.240 nan 0.000 0.465 55 I N 3.106 123.599 120.570 -0.129 0.000 2.395 55 I HA 0.251 4.420 4.170 -0.001 0.000 0.289 55 I C 1.092 177.156 176.117 -0.088 0.000 1.023 55 I CA -1.019 60.197 61.300 -0.140 0.000 1.350 55 I CB 1.277 39.211 38.000 -0.111 0.000 1.409 55 I HN 0.695 nan 8.210 nan 0.000 0.507 56 V N 7.379 127.231 119.914 -0.104 0.000 2.617 56 V HA 0.073 4.192 4.120 -0.001 0.000 0.304 56 V C 1.561 177.624 176.094 -0.052 0.000 1.040 56 V CA 0.836 63.090 62.300 -0.076 0.000 1.149 56 V CB 1.035 32.798 31.823 -0.100 0.000 0.914 56 V HN 1.031 nan 8.190 nan 0.000 0.487 57 G N 4.915 113.699 108.800 -0.027 0.000 2.440 57 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 57 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 57 G C 0.889 175.782 174.900 -0.011 0.000 1.154 57 G CA 0.937 46.029 45.100 -0.014 0.000 0.767 57 G HN 1.011 nan 8.290 nan 0.000 0.552 58 D N -0.583 119.812 120.400 -0.008 0.000 2.340 58 D HA 0.210 4.849 4.640 -0.001 0.000 0.220 58 D C 1.716 178.011 176.300 -0.009 0.000 1.039 58 D CA 0.574 54.575 54.000 0.001 0.000 0.866 58 D CB -0.685 40.125 40.800 0.017 0.000 0.913 58 D HN 0.519 nan 8.370 nan 0.000 0.523 59 G N 0.179 108.956 108.800 -0.039 0.000 2.179 59 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.257 59 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.257 59 G C 0.047 174.897 174.900 -0.082 0.000 1.010 59 G CA 0.520 45.581 45.100 -0.065 0.000 0.736 59 G HN 0.502 nan 8.290 nan 0.000 0.513 60 K N -1.706 118.652 120.400 -0.071 0.000 2.221 60 K HA 0.623 4.943 4.320 -0.001 0.000 0.243 60 K C 0.692 177.228 176.600 -0.107 0.000 0.968 60 K CA -1.066 55.208 56.287 -0.023 0.000 0.846 60 K CB 1.117 33.659 32.500 0.069 0.000 1.141 60 K HN 0.015 nan 8.250 nan 0.000 0.434 61 Y N 0.453 120.785 120.300 0.053 0.000 2.176 61 Y HA 0.088 4.638 4.550 -0.001 0.000 0.291 61 Y C 1.110 177.063 175.900 0.089 0.000 1.122 61 Y CA 1.097 59.226 58.100 0.048 0.000 1.128 61 Y CB 0.505 38.991 38.460 0.044 0.000 1.005 61 Y HN 0.768 nan 8.280 nan 0.000 0.509 62 G N -0.722 108.258 108.800 0.300 0.000 2.380 62 G HA2 0.478 4.437 3.960 -0.001 0.000 0.250 62 G HA3 0.478 4.437 3.960 -0.001 0.000 0.250 62 G C -1.737 173.402 174.900 0.398 0.000 1.578 62 G CA -0.491 44.800 45.100 0.319 0.000 0.974 62 G HN 0.438 nan 8.290 nan 0.000 0.680 63 A N 2.240 125.266 122.820 0.342 0.000 2.556 63 A HA 0.939 5.258 4.320 -0.001 0.000 0.294 63 A C -0.253 177.210 177.584 -0.202 0.000 1.091 63 A CA -0.820 51.305 52.037 0.148 0.000 0.704 63 A CB 1.780 20.810 19.000 0.050 0.000 1.300 63 A HN 1.071 nan 8.150 nan 0.000 0.406 64 R N 1.216 121.269 120.500 -0.746 0.000 2.229 64 R HA 0.247 4.587 4.340 -0.001 0.000 0.328 64 R C -0.972 175.068 176.300 -0.434 0.000 1.009 64 R CA -0.496 55.016 56.100 -0.979 0.000 0.864 64 R CB 0.602 30.004 30.300 -1.497 0.000 1.085 64 R HN 0.790 nan 8.270 nan 0.000 0.453 65 D N 3.855 124.088 120.400 -0.278 0.000 2.412 65 D HA -0.028 4.611 4.640 -0.001 0.000 0.257 65 D C 0.844 177.052 176.300 -0.154 0.000 1.217 65 D CA 0.340 54.246 54.000 -0.156 0.000 0.897 65 D CB 1.395 42.139 40.800 -0.093 0.000 1.132 65 D HN 0.662 nan 8.370 nan 0.000 0.493 66 A N 5.019 127.768 122.820 -0.118 0.000 1.940 66 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 66 A C 1.720 179.263 177.584 -0.068 0.000 1.176 66 A CA 1.936 53.917 52.037 -0.094 0.000 0.631 66 A CB -0.255 18.708 19.000 -0.062 0.000 0.814 66 A HN 0.799 nan 8.150 nan 0.000 0.446 67 D N -0.534 119.834 120.400 -0.054 0.000 2.113 67 D HA -0.156 4.484 4.640 -0.001 0.000 0.206 67 D C 2.036 178.312 176.300 -0.040 0.000 0.979 67 D CA 1.991 55.968 54.000 -0.038 0.000 0.862 67 D CB -1.318 39.465 40.800 -0.028 0.000 1.013 67 D HN 0.490 nan 8.370 nan 0.000 0.455 68 T N -1.596 112.932 114.554 -0.043 0.000 2.915 68 T HA -0.108 4.241 4.350 -0.001 0.000 0.269 68 T C 1.098 175.775 174.700 -0.039 0.000 1.071 68 T CA 1.149 63.228 62.100 -0.036 0.000 1.132 68 T CB -0.198 68.650 68.868 -0.034 0.000 0.878 68 T HN 0.076 nan 8.240 nan 0.000 0.479 69 K N 0.044 120.399 120.400 -0.075 0.000 3.500 69 K HA -0.116 4.203 4.320 -0.001 0.000 0.313 69 K C -0.020 176.528 176.600 -0.087 0.000 1.338 69 K CA 0.611 56.835 56.287 -0.104 0.000 0.963 69 K CB -2.475 29.997 32.500 -0.045 0.000 1.267 69 K HN 0.579 nan 8.250 nan 0.000 0.448 70 I N 0.831 121.379 120.570 -0.037 0.000 2.395 70 I HA 0.089 4.258 4.170 -0.001 0.000 0.289 70 I C 0.719 176.891 176.117 0.090 0.000 1.023 70 I CA -0.508 60.853 61.300 0.101 0.000 1.350 70 I CB 0.354 38.375 38.000 0.035 0.000 1.409 70 I HN -0.029 nan 8.210 nan 0.000 0.507 71 W N 6.530 128.007 121.300 0.294 0.000 2.266 71 W HA 0.127 4.787 4.660 0.000 0.000 0.317 71 W C 0.554 177.204 176.519 0.218 0.000 1.310 71 W CA -0.171 57.290 57.345 0.194 0.000 1.207 71 W CB 0.421 29.927 29.460 0.077 0.000 1.199 71 W HN 0.528 nan 8.180 nan 0.000 0.544 72 N N 2.000 120.913 118.700 0.356 0.000 2.604 72 N HA 0.781 5.521 4.740 -0.001 0.000 0.297 72 N C 0.587 176.234 175.510 0.227 0.000 1.266 72 N CA 0.097 53.289 53.050 0.238 0.000 0.961 72 N CB 0.202 38.770 38.487 0.135 0.000 1.166 72 N HN 0.687 nan 8.380 nan 0.000 0.601 73 G N -0.735 108.147 108.800 0.137 0.000 2.601 73 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.252 73 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.252 73 G C 0.627 175.559 174.900 0.053 0.000 1.294 73 G CA 0.450 45.600 45.100 0.082 0.000 0.912 73 G HN 0.657 nan 8.290 nan 0.000 0.574 74 M N -0.509 119.092 119.600 0.003 0.000 2.159 74 M HA -0.086 4.393 4.480 -0.001 0.000 0.263 74 M C 2.811 179.086 176.300 -0.041 0.000 1.063 74 M CA 1.999 57.279 55.300 -0.034 0.000 1.110 74 M CB -0.524 32.037 32.600 -0.064 0.000 1.374 74 M HN 0.393 nan 8.290 nan 0.000 0.411 75 V N 0.312 120.215 119.914 -0.018 0.000 2.287 75 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 75 V C 2.573 178.573 176.094 -0.156 0.000 1.053 75 V CA 2.259 64.470 62.300 -0.148 0.000 1.027 75 V CB -1.722 29.997 31.823 -0.173 0.000 0.646 75 V HN 0.636 nan 8.190 nan 0.000 0.447 76 G N -0.362 108.474 108.800 0.061 0.000 2.418 76 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 76 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 76 G C 1.429 176.408 174.900 0.131 0.000 1.158 76 G CA 0.708 45.916 45.100 0.180 0.000 0.771 76 G HN 0.523 nan 8.290 nan 0.000 0.545 77 E N 0.572 120.814 120.200 0.070 0.000 2.085 77 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 77 E C 2.640 179.220 176.600 -0.034 0.000 0.994 77 E CA 0.720 57.142 56.400 0.036 0.000 0.801 77 E CB -0.340 29.358 29.700 -0.003 0.000 0.743 77 E HN 0.474 nan 8.360 nan 0.000 0.453 78 L N 0.336 121.489 121.223 -0.117 0.000 2.072 78 L HA -0.108 4.231 4.340 -0.001 0.000 0.205 78 L C 2.615 179.345 176.870 -0.233 0.000 1.079 78 L CA 0.565 55.299 54.840 -0.178 0.000 0.752 78 L CB -0.486 41.430 42.059 -0.238 0.000 0.906 78 L HN -0.043 nan 8.230 nan 0.000 0.436 79 V N -1.001 118.697 119.914 -0.360 0.000 2.407 79 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 79 V C 1.781 177.576 176.094 -0.498 0.000 1.055 79 V CA 1.712 63.687 62.300 -0.541 0.000 1.049 79 V CB -0.591 30.730 31.823 -0.836 0.000 0.662 79 V HN 0.366 nan 8.190 nan 0.000 0.455 80 Y N 0.147 120.427 120.300 -0.034 0.000 2.461 80 Y HA 0.472 5.022 4.550 -0.001 0.000 0.277 80 Y C 1.801 177.687 175.900 -0.024 0.000 1.182 80 Y CA 0.147 58.240 58.100 -0.012 0.000 1.276 80 Y CB -0.145 38.323 38.460 0.013 0.000 1.087 80 Y HN 0.294 nan 8.280 nan 0.000 0.519 81 G N 0.088 108.908 108.800 0.033 0.000 2.136 81 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.242 81 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.242 81 G C 1.241 176.148 174.900 0.010 0.000 0.989 81 G CA 0.318 45.421 45.100 0.005 0.000 0.682 81 G HN 0.259 nan 8.290 nan 0.000 0.522 82 K N -0.350 120.064 120.400 0.023 0.000 2.361 82 K HA 0.527 4.846 4.320 -0.001 0.000 0.196 82 K C 1.121 177.714 176.600 -0.012 0.000 1.039 82 K CA 1.161 57.458 56.287 0.015 0.000 1.001 82 K CB 0.564 33.085 32.500 0.035 0.000 0.795 82 K HN 1.102 nan 8.250 nan 0.000 0.495 83 A N 0.657 123.457 122.820 -0.033 0.000 2.556 83 A HA 0.416 4.736 4.320 -0.001 0.000 0.294 83 A C -0.443 177.093 177.584 -0.081 0.000 1.091 83 A CA -0.652 51.353 52.037 -0.052 0.000 0.704 83 A CB 1.240 20.207 19.000 -0.055 0.000 1.300 83 A HN -0.076 nan 8.150 nan 0.000 0.406 84 D N -0.065 120.277 120.400 -0.095 0.000 2.327 84 D HA 0.195 4.835 4.640 -0.001 0.000 0.205 84 D C 0.044 176.253 176.300 -0.152 0.000 0.989 84 D CA 1.207 55.129 54.000 -0.131 0.000 0.873 84 D CB 0.750 41.454 40.800 -0.160 0.000 0.955 84 D HN 0.471 nan 8.370 nan 0.000 0.515 85 I N -0.278 120.212 120.570 -0.133 0.000 2.842 85 I HA 0.419 4.589 4.170 -0.001 0.000 0.297 85 I C -2.042 174.017 176.117 -0.097 0.000 1.380 85 I CA -0.787 60.437 61.300 -0.127 0.000 1.018 85 I CB 2.148 40.066 38.000 -0.136 0.000 1.311 85 I HN -0.208 nan 8.210 nan 0.000 0.439 86 A N 7.768 130.532 122.820 -0.092 0.000 2.318 86 A HA 0.823 5.142 4.320 -0.001 0.000 0.317 86 A C -1.124 176.442 177.584 -0.030 0.000 1.159 86 A CA -0.404 51.592 52.037 -0.068 0.000 0.799 86 A CB 0.772 19.725 19.000 -0.077 0.000 1.194 86 A HN 0.566 nan 8.150 nan 0.000 0.479 87 I N 2.421 122.966 120.570 -0.041 0.000 2.466 87 I HA 0.613 4.782 4.170 -0.001 0.000 0.279 87 I C 0.152 176.247 176.117 -0.036 0.000 1.033 87 I CA 0.097 61.370 61.300 -0.046 0.000 1.123 87 I CB 1.380 39.319 38.000 -0.102 0.000 1.237 87 I HN 0.825 nan 8.210 nan 0.000 0.460 88 A N 7.347 130.185 122.820 0.031 0.000 2.566 88 A HA 0.701 5.020 4.320 -0.001 0.000 0.290 88 A C -2.859 174.690 177.584 -0.057 0.000 1.071 88 A CA -0.960 51.059 52.037 -0.030 0.000 0.658 88 A CB 1.371 20.326 19.000 -0.075 0.000 1.285 88 A HN 0.327 nan 8.150 nan 0.000 0.427 89 P HA 0.294 nan 4.420 nan 0.000 0.230 89 P C -0.863 175.911 177.300 -0.877 0.000 1.791 89 P CA 0.217 62.534 63.100 -1.305 0.000 1.020 89 P CB -0.341 30.276 31.700 -1.805 0.000 1.977 90 L N 2.425 123.466 121.223 -0.302 0.000 2.265 90 L HA 0.358 4.697 4.340 -0.001 0.000 0.289 90 L C 0.071 177.010 176.870 0.114 0.000 1.033 90 L CA 0.030 54.902 54.840 0.053 0.000 0.814 90 L CB 1.076 43.282 42.059 0.246 0.000 1.203 90 L HN -0.030 nan 8.230 nan 0.000 0.423 91 T N 6.216 120.818 114.554 0.080 0.000 2.884 91 T HA 0.362 4.711 4.350 -0.001 0.000 0.298 91 T C 0.492 175.023 174.700 -0.282 0.000 0.998 91 T CA -0.001 62.101 62.100 0.004 0.000 1.124 91 T CB 0.166 69.023 68.868 -0.018 0.000 0.931 91 T HN 0.405 nan 8.240 nan 0.000 0.531 92 I N 4.436 124.673 120.570 -0.554 0.000 2.436 92 I HA 0.208 4.377 4.170 -0.001 0.000 0.289 92 I C 1.081 176.927 176.117 -0.452 0.000 1.083 92 I CA -0.072 60.634 61.300 -0.990 0.000 1.372 92 I CB 0.058 37.575 38.000 -0.805 0.000 1.408 92 I HN 0.710 nan 8.210 nan 0.000 0.516 93 T N 2.749 117.126 114.554 -0.296 0.000 2.906 93 T HA 0.327 4.676 4.350 -0.001 0.000 0.295 93 T C 0.484 175.182 174.700 -0.002 0.000 1.075 93 T CA -0.899 61.149 62.100 -0.086 0.000 1.005 93 T CB 1.929 70.799 68.868 0.004 0.000 1.136 93 T HN 0.365 nan 8.240 nan 0.000 0.498 94 L N 2.618 123.848 121.223 0.011 0.000 2.046 94 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 94 L C 2.572 179.493 176.870 0.086 0.000 1.077 94 L CA 2.492 57.355 54.840 0.038 0.000 0.747 94 L CB -0.915 41.156 42.059 0.020 0.000 0.896 94 L HN 0.784 nan 8.230 nan 0.000 0.432 95 V N -2.742 117.243 119.914 0.118 0.000 2.626 95 V HA -0.152 3.967 4.120 -0.001 0.000 0.252 95 V C 2.535 178.771 176.094 0.238 0.000 1.067 95 V CA 1.647 64.066 62.300 0.199 0.000 1.081 95 V CB -1.005 30.962 31.823 0.240 0.000 0.686 95 V HN 0.457 nan 8.190 nan 0.000 0.468 96 R N 0.438 121.051 120.500 0.189 0.000 2.093 96 R HA -0.038 4.302 4.340 -0.001 0.000 0.224 96 R C 2.363 178.706 176.300 0.073 0.000 1.101 96 R CA 1.395 57.536 56.100 0.068 0.000 0.979 96 R CB -0.311 30.137 30.300 0.247 0.000 0.877 96 R HN 0.585 nan 8.270 nan 0.000 0.441 97 E N 1.373 121.694 120.200 0.201 0.000 2.265 97 E HA -0.170 4.180 4.350 -0.001 0.000 0.196 97 E C 1.111 177.740 176.600 0.048 0.000 0.996 97 E CA 1.175 57.678 56.400 0.172 0.000 0.832 97 E CB 0.126 29.927 29.700 0.167 0.000 0.756 97 E HN 0.321 nan 8.360 nan 0.000 0.491 98 E N -0.885 119.340 120.200 0.040 0.000 2.358 98 E HA -0.080 4.269 4.350 -0.001 0.000 0.195 98 E C 1.570 178.153 176.600 -0.029 0.000 1.010 98 E CA 1.076 57.492 56.400 0.025 0.000 0.856 98 E CB 0.433 30.175 29.700 0.070 0.000 0.795 98 E HN 0.373 nan 8.360 nan 0.000 0.504 99 V N -1.989 117.854 119.914 -0.120 0.000 3.562 99 V HA 0.286 4.406 4.120 -0.001 0.000 0.270 99 V C 0.569 176.475 176.094 -0.313 0.000 1.418 99 V CA -0.412 61.749 62.300 -0.231 0.000 1.033 99 V CB -0.152 31.441 31.823 -0.384 0.000 0.820 99 V HN 0.107 nan 8.190 nan 0.000 0.441 100 I N -2.554 117.822 120.570 -0.323 0.000 3.174 100 I HA 0.774 4.944 4.170 -0.001 0.000 0.313 100 I C -1.561 174.361 176.117 -0.325 0.000 1.155 100 I CA -0.806 60.269 61.300 -0.375 0.000 0.977 100 I CB 2.189 39.868 38.000 -0.535 0.000 1.248 100 I HN -0.203 nan 8.210 nan 0.000 0.453 101 D N 2.000 122.204 120.400 -0.327 0.000 2.163 101 D HA 0.565 5.205 4.640 -0.001 0.000 0.248 101 D C -1.255 174.851 176.300 -0.323 0.000 1.035 101 D CA 0.237 54.112 54.000 -0.208 0.000 0.872 101 D CB 1.845 42.573 40.800 -0.119 0.000 1.183 101 D HN 0.301 nan 8.370 nan 0.000 0.445 102 F N 0.346 120.280 119.950 -0.027 0.000 2.522 102 F HA 0.266 4.792 4.527 -0.001 0.000 0.324 102 F C 1.140 176.951 175.800 0.018 0.000 1.077 102 F CA -0.862 57.138 58.000 0.001 0.000 0.944 102 F CB 1.466 40.468 39.000 0.003 0.000 1.175 102 F HN 0.144 nan 8.300 nan 0.000 0.468 103 S N 2.027 117.883 115.700 0.260 0.000 2.608 103 S HA 0.311 4.781 4.470 -0.001 0.000 0.261 103 S C -0.031 174.671 174.600 0.171 0.000 1.314 103 S CA -1.038 57.272 58.200 0.183 0.000 0.992 103 S CB 0.498 63.809 63.200 0.184 0.000 0.935 103 S HN 0.400 nan 8.310 nan 0.000 0.564 104 K N 1.419 121.886 120.400 0.112 0.000 2.440 104 K HA 0.220 4.539 4.320 -0.001 0.000 0.270 104 K C -2.482 174.172 176.600 0.090 0.000 0.980 104 K CA -1.459 54.871 56.287 0.072 0.000 0.953 104 K CB -0.680 31.850 32.500 0.051 0.000 0.925 104 K HN 0.489 nan 8.250 nan 0.000 0.497 105 P HA 0.028 nan 4.420 nan 0.000 0.271 105 P C 0.182 177.505 177.300 0.038 0.000 1.216 105 P CA -0.048 63.022 63.100 -0.050 0.000 0.776 105 P CB 0.110 31.715 31.700 -0.158 0.000 0.881 106 F N 0.604 120.610 119.950 0.093 0.000 2.749 106 F HA 0.519 5.046 4.527 -0.001 0.000 0.300 106 F C 0.382 176.256 175.800 0.123 0.000 1.103 106 F CA -0.213 57.861 58.000 0.122 0.000 1.342 106 F CB 0.173 39.282 39.000 0.181 0.000 1.098 106 F HN 0.100 nan 8.300 nan 0.000 0.586 107 M N 0.441 119.852 119.600 -0.315 0.000 2.365 107 M HA 0.447 4.927 4.480 -0.001 0.000 0.288 107 M C -1.479 174.576 176.300 -0.409 0.000 1.152 107 M CA -0.308 54.829 55.300 -0.272 0.000 0.948 107 M CB 2.144 34.605 32.600 -0.231 0.000 1.729 107 M HN -0.108 nan 8.290 nan 0.000 0.487 108 S N 4.857 120.367 115.700 -0.315 0.000 2.565 108 S HA 0.904 5.374 4.470 -0.001 0.000 0.290 108 S C -1.083 173.293 174.600 -0.374 0.000 1.150 108 S CA -0.768 57.239 58.200 -0.322 0.000 1.058 108 S CB 1.417 64.494 63.200 -0.205 0.000 1.032 108 S HN 0.576 nan 8.310 nan 0.000 0.510 109 L N -0.463 120.525 121.223 -0.391 0.000 2.933 109 L HA 1.006 5.345 4.340 -0.001 0.000 0.271 109 L C -0.538 176.156 176.870 -0.292 0.000 1.071 109 L CA -0.744 53.887 54.840 -0.349 0.000 0.938 109 L CB 0.940 42.716 42.059 -0.472 0.000 1.534 109 L HN 0.775 nan 8.230 nan 0.000 0.396 110 G N -0.084 108.570 108.800 -0.243 0.000 2.692 110 G HA2 0.621 4.580 3.960 -0.001 0.000 0.291 110 G HA3 0.621 4.580 3.960 -0.001 0.000 0.291 110 G C -1.167 173.581 174.900 -0.253 0.000 1.423 110 G CA -0.849 44.096 45.100 -0.257 0.000 0.843 110 G HN 0.666 nan 8.290 nan 0.000 0.486 111 I N 1.608 121.965 120.570 -0.355 0.000 2.710 111 I HA 0.285 4.454 4.170 -0.001 0.000 0.286 111 I C 0.934 176.914 176.117 -0.228 0.000 1.181 111 I CA 0.574 61.672 61.300 -0.337 0.000 1.430 111 I CB 0.945 38.595 38.000 -0.582 0.000 1.367 111 I HN 0.602 nan 8.210 nan 0.000 0.577 112 S N 6.294 121.910 115.700 -0.140 0.000 2.685 112 S HA 0.720 5.190 4.470 -0.001 0.000 0.282 112 S C -0.800 173.766 174.600 -0.056 0.000 1.159 112 S CA -0.990 57.163 58.200 -0.079 0.000 0.833 112 S CB 1.761 64.935 63.200 -0.043 0.000 1.151 112 S HN 0.396 nan 8.310 nan 0.000 0.485 113 I N 1.480 122.033 120.570 -0.028 0.000 2.378 113 I HA 0.413 4.582 4.170 -0.001 0.000 0.291 113 I C -0.377 175.747 176.117 0.011 0.000 0.992 113 I CA -0.555 60.730 61.300 -0.024 0.000 1.154 113 I CB 1.800 39.781 38.000 -0.032 0.000 1.315 113 I HN 0.650 nan 8.210 nan 0.000 0.448 114 M N 8.432 128.055 119.600 0.037 0.000 2.149 114 M HA 0.594 5.074 4.480 -0.001 0.000 0.342 114 M C -1.039 175.312 176.300 0.085 0.000 1.068 114 M CA -0.513 54.842 55.300 0.091 0.000 0.991 114 M CB 1.092 33.799 32.600 0.178 0.000 1.596 114 M HN 0.610 nan 8.290 nan 0.000 0.439 115 I N 1.113 121.724 120.570 0.068 0.000 2.797 115 I HA 0.585 4.754 4.170 -0.001 0.000 0.307 115 I C -0.762 175.398 176.117 0.071 0.000 1.033 115 I CA -1.146 60.190 61.300 0.061 0.000 1.071 115 I CB 1.755 39.775 38.000 0.033 0.000 1.255 115 I HN 0.678 nan 8.210 nan 0.000 0.445 116 K N 2.963 123.407 120.400 0.073 0.000 2.326 116 K HA 0.202 4.521 4.320 -0.001 0.000 0.275 116 K C -0.326 176.302 176.600 0.046 0.000 1.018 116 K CA -0.320 56.005 56.287 0.063 0.000 0.962 116 K CB 0.673 33.213 32.500 0.066 0.000 0.953 116 K HN 0.577 nan 8.250 nan 0.000 0.475 117 K N 1.657 122.081 120.400 0.040 0.000 2.484 117 K HA -0.034 4.285 4.320 -0.001 0.000 0.280 117 K C 0.772 177.388 176.600 0.027 0.000 1.013 117 K CA 1.231 57.537 56.287 0.032 0.000 1.029 117 K CB 0.356 32.873 32.500 0.028 0.000 0.902 117 K HN 0.943 nan 8.250 nan 0.000 0.481 118 G N 2.098 110.912 108.800 0.023 0.000 2.194 118 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.236 118 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.236 118 G C 0.202 175.113 174.900 0.019 0.000 0.987 118 G CA 0.016 45.127 45.100 0.019 0.000 0.635 118 G HN 0.589 nan 8.290 nan 0.000 0.520 119 T N 3.284 117.851 114.554 0.022 0.000 2.853 119 T HA 0.434 4.783 4.350 -0.001 0.000 0.298 119 T C -1.813 172.893 174.700 0.010 0.000 0.978 119 T CA 0.147 62.259 62.100 0.020 0.000 1.152 119 T CB 1.398 70.281 68.868 0.024 0.000 0.914 119 T HN 0.128 nan 8.240 nan 0.000 0.539 120 P HA 0.314 nan 4.420 nan 0.000 0.226 120 P C -0.829 176.466 177.300 -0.009 0.000 1.783 120 P CA -0.081 63.019 63.100 0.000 0.000 0.980 120 P CB -0.261 31.440 31.700 0.001 0.000 1.967 121 I N 1.048 121.611 120.570 -0.012 0.000 2.533 121 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 121 I C 0.859 176.965 176.117 -0.019 0.000 1.056 121 I CA -0.547 60.737 61.300 -0.026 0.000 1.057 121 I CB 2.391 40.366 38.000 -0.042 0.000 1.240 121 I HN 0.044 nan 8.210 nan 0.000 0.423 122 E N 2.671 122.859 120.200 -0.020 0.000 2.572 122 E HA 0.147 4.496 4.350 -0.001 0.000 0.220 122 E C -0.151 176.443 176.600 -0.010 0.000 0.945 122 E CA 0.020 56.413 56.400 -0.011 0.000 1.070 122 E CB 1.051 30.747 29.700 -0.007 0.000 1.090 122 E HN 0.706 nan 8.360 nan 0.000 0.506 123 S N -1.552 114.137 115.700 -0.018 0.000 2.611 123 S HA 0.561 5.030 4.470 -0.001 0.000 0.268 123 S C 0.567 175.158 174.600 -0.014 0.000 1.156 123 S CA -0.383 57.816 58.200 -0.003 0.000 0.817 123 S CB 1.063 64.267 63.200 0.007 0.000 1.122 123 S HN -0.039 nan 8.310 nan 0.000 0.466 124 A N 0.678 123.523 122.820 0.042 0.000 1.930 124 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 124 A C 1.929 179.528 177.584 0.024 0.000 1.175 124 A CA 1.847 53.924 52.037 0.068 0.000 0.627 124 A CB -1.180 18.012 19.000 0.321 0.000 0.815 124 A HN 0.964 nan 8.150 nan 0.000 0.443 125 E N -0.060 120.156 120.200 0.027 0.000 2.070 125 E HA -0.282 4.067 4.350 -0.001 0.000 0.197 125 E C 1.353 177.935 176.600 -0.031 0.000 1.004 125 E CA 1.582 57.978 56.400 -0.007 0.000 0.805 125 E CB -0.181 29.510 29.700 -0.015 0.000 0.744 125 E HN 0.534 nan 8.360 nan 0.000 0.451 126 D N 0.620 120.997 120.400 -0.040 0.000 2.106 126 D HA -0.197 4.443 4.640 -0.001 0.000 0.191 126 D C 2.148 178.392 176.300 -0.093 0.000 0.997 126 D CA 1.008 54.976 54.000 -0.054 0.000 0.834 126 D CB -0.453 40.318 40.800 -0.049 0.000 0.956 126 D HN 0.235 nan 8.370 nan 0.000 0.448 127 L N 0.863 121.986 121.223 -0.168 0.000 2.013 127 L HA -0.248 4.091 4.340 -0.001 0.000 0.212 127 L C 2.564 179.287 176.870 -0.244 0.000 1.073 127 L CA 1.767 56.408 54.840 -0.332 0.000 0.753 127 L CB -0.646 40.996 42.059 -0.696 0.000 0.890 127 L HN 0.131 nan 8.230 nan 0.000 0.432 128 S N -0.833 114.780 115.700 -0.144 0.000 2.423 128 S HA -0.162 4.307 4.470 -0.001 0.000 0.231 128 S C 1.688 176.288 174.600 0.001 0.000 1.014 128 S CA 0.769 58.965 58.200 -0.006 0.000 0.965 128 S CB -0.239 62.993 63.200 0.053 0.000 0.785 128 S HN 0.396 nan 8.310 nan 0.000 0.495 129 K N 1.002 121.387 120.400 -0.025 0.000 2.417 129 K HA 0.153 4.472 4.320 -0.001 0.000 0.196 129 K C 0.204 176.790 176.600 -0.024 0.000 1.023 129 K CA 0.016 56.292 56.287 -0.017 0.000 1.122 129 K CB 0.175 32.664 32.500 -0.018 0.000 0.850 129 K HN 0.718 nan 8.250 nan 0.000 0.521 130 Q N -1.899 117.879 119.800 -0.037 0.000 2.553 130 Q HA 0.260 4.599 4.340 -0.001 0.000 0.293 130 Q C 0.280 176.238 176.000 -0.071 0.000 1.038 130 Q CA -0.852 54.927 55.803 -0.040 0.000 0.777 130 Q CB 1.105 29.823 28.738 -0.033 0.000 1.487 130 Q HN -0.034 nan 8.270 nan 0.000 0.426 131 T N -4.204 110.312 114.554 -0.064 0.000 2.966 131 T HA 0.132 4.482 4.350 -0.001 0.000 0.254 131 T C 1.171 175.841 174.700 -0.050 0.000 0.961 131 T CA 0.504 62.547 62.100 -0.097 0.000 0.915 131 T CB -0.004 68.832 68.868 -0.053 0.000 1.186 131 T HN 0.545 nan 8.240 nan 0.000 0.505 132 E N 1.985 122.173 120.200 -0.019 0.000 2.097 132 E HA -0.020 4.329 4.350 -0.001 0.000 0.196 132 E C 0.152 176.765 176.600 0.023 0.000 1.000 132 E CA 0.963 57.366 56.400 0.004 0.000 0.804 132 E CB -0.498 29.206 29.700 0.006 0.000 0.740 132 E HN 0.685 nan 8.360 nan 0.000 0.454 133 I N 1.186 121.771 120.570 0.025 0.000 2.304 133 I HA 0.317 4.486 4.170 -0.001 0.000 0.291 133 I C 0.122 176.296 176.117 0.094 0.000 1.018 133 I CA -0.703 60.635 61.300 0.062 0.000 1.260 133 I CB 1.390 39.419 38.000 0.047 0.000 1.390 133 I HN 0.098 nan 8.210 nan 0.000 0.475 134 A N 6.928 129.823 122.820 0.126 0.000 2.313 134 A HA 0.676 4.995 4.320 -0.001 0.000 0.261 134 A C -0.890 176.748 177.584 0.090 0.000 1.090 134 A CA 0.058 52.179 52.037 0.140 0.000 0.807 134 A CB 0.397 19.549 19.000 0.253 0.000 1.055 134 A HN 0.722 nan 8.150 nan 0.000 0.492 135 Y N -2.659 117.640 120.300 -0.001 0.000 2.558 135 Y HA 0.710 5.260 4.550 -0.000 0.000 0.333 135 Y C -0.092 175.723 175.900 -0.142 0.000 1.125 135 Y CA -0.500 57.422 58.100 -0.297 0.000 1.039 135 Y CB 0.652 38.981 38.460 -0.218 0.000 1.331 135 Y HN 1.162 nan 8.280 nan 0.000 0.456 136 G N 0.154 108.923 108.800 -0.051 0.000 2.682 136 G HA2 0.676 4.635 3.960 -0.001 0.000 0.303 136 G HA3 0.676 4.635 3.960 -0.001 0.000 0.303 136 G C -1.285 173.769 174.900 0.257 0.000 1.341 136 G CA -0.403 44.704 45.100 0.012 0.000 0.784 136 G HN 1.265 nan 8.290 nan 0.000 0.497 137 T N -2.696 112.108 114.554 0.416 0.000 2.778 137 T HA 0.658 5.007 4.350 -0.001 0.000 0.293 137 T C -0.852 174.239 174.700 0.651 0.000 1.144 137 T CA -0.641 61.734 62.100 0.458 0.000 1.010 137 T CB 1.517 70.618 68.868 0.389 0.000 1.325 137 T HN 1.025 nan 8.240 nan 0.000 0.515 138 L N 1.640 123.158 121.223 0.491 0.000 2.426 138 L HA 0.405 4.745 4.340 -0.001 0.000 0.271 138 L C -0.191 176.864 176.870 0.309 0.000 1.169 138 L CA 0.161 55.251 54.840 0.417 0.000 0.836 138 L CB -0.016 42.236 42.059 0.323 0.000 1.112 138 L HN 0.626 nan 8.230 nan 0.000 0.465 139 D N 2.407 122.955 120.400 0.248 0.000 2.362 139 D HA 0.121 4.760 4.640 -0.001 0.000 0.242 139 D C 0.525 176.902 176.300 0.129 0.000 1.132 139 D CA 0.639 54.713 54.000 0.123 0.000 0.907 139 D CB 1.001 41.863 40.800 0.104 0.000 1.195 139 D HN 0.711 nan 8.370 nan 0.000 0.429 140 S N -0.532 115.214 115.700 0.077 0.000 3.587 140 S HA -0.109 4.360 4.470 -0.001 0.000 0.337 140 S C 0.433 175.127 174.600 0.157 0.000 1.119 140 S CA 0.712 58.975 58.200 0.106 0.000 0.976 140 S CB -1.328 61.945 63.200 0.122 0.000 0.922 140 S HN 0.757 nan 8.310 nan 0.000 0.503 141 G N 0.491 109.363 108.800 0.120 0.000 2.714 141 G HA2 0.639 4.599 3.960 -0.001 0.000 0.292 141 G HA3 0.639 4.599 3.960 -0.001 0.000 0.292 141 G C 0.594 175.526 174.900 0.053 0.000 1.308 141 G CA 0.010 45.159 45.100 0.081 0.000 0.964 141 G HN 0.652 nan 8.290 nan 0.000 0.484 142 S N -1.229 114.474 115.700 0.005 0.000 2.453 142 S HA -0.083 4.387 4.470 -0.001 0.000 0.231 142 S C 1.961 176.577 174.600 0.027 0.000 1.005 142 S CA 1.875 60.082 58.200 0.013 0.000 0.949 142 S CB -0.319 62.868 63.200 -0.023 0.000 0.774 142 S HN 0.442 nan 8.310 nan 0.000 0.510 143 T N 2.206 116.776 114.554 0.028 0.000 2.777 143 T HA -0.001 4.348 4.350 -0.001 0.000 0.266 143 T C 1.734 176.605 174.700 0.284 0.000 1.040 143 T CA 1.460 63.617 62.100 0.094 0.000 1.141 143 T CB -0.265 68.651 68.868 0.080 0.000 0.868 143 T HN 0.511 nan 8.240 nan 0.000 0.444 144 K N 0.809 121.352 120.400 0.239 0.000 2.026 144 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 144 K C 2.375 179.011 176.600 0.060 0.000 1.048 144 K CA 1.636 58.075 56.287 0.254 0.000 0.929 144 K CB -0.075 32.503 32.500 0.130 0.000 0.713 144 K HN 0.193 nan 8.250 nan 0.000 0.439 145 E N 0.159 120.358 120.200 -0.001 0.000 2.110 145 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 145 E C 1.674 178.195 176.600 -0.131 0.000 0.988 145 E CA 1.274 57.611 56.400 -0.104 0.000 0.804 145 E CB -0.368 29.307 29.700 -0.041 0.000 0.745 145 E HN 0.378 nan 8.360 nan 0.000 0.458 146 F N -0.313 119.522 119.950 -0.192 0.000 2.095 146 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 146 F C 1.590 177.168 175.800 -0.369 0.000 1.104 146 F CA 1.687 59.500 58.000 -0.312 0.000 1.232 146 F CB -0.336 38.401 39.000 -0.439 0.000 0.987 146 F HN 0.064 nan 8.300 nan 0.000 0.475 147 F N 0.405 120.308 119.950 -0.079 0.000 2.206 147 F HA -0.007 4.519 4.527 -0.001 0.000 0.298 147 F C 2.683 178.137 175.800 -0.577 0.000 1.090 147 F CA 1.528 59.459 58.000 -0.115 0.000 1.323 147 F CB -0.847 38.340 39.000 0.312 0.000 1.028 147 F HN -0.140 nan 8.300 nan 0.000 0.492 148 R N 0.412 120.329 120.500 -0.972 0.000 2.105 148 R HA -0.142 4.198 4.340 -0.001 0.000 0.239 148 R C 1.903 177.742 176.300 -0.770 0.000 1.135 148 R CA 1.356 56.450 56.100 -1.676 0.000 0.967 148 R CB 0.001 29.537 30.300 -1.273 0.000 0.861 148 R HN 0.050 nan 8.270 nan 0.000 0.442 149 R N 0.164 120.363 120.500 -0.503 0.000 2.280 149 R HA 0.134 4.473 4.340 -0.001 0.000 0.195 149 R C 0.711 176.829 176.300 -0.302 0.000 0.935 149 R CA 0.116 56.018 56.100 -0.329 0.000 1.033 149 R CB -0.140 30.004 30.300 -0.260 0.000 0.964 149 R HN 0.044 nan 8.270 nan 0.000 0.489 150 S N 1.367 116.833 115.700 -0.390 0.000 2.562 150 S HA 0.055 4.524 4.470 -0.001 0.000 0.281 150 S C 0.977 175.503 174.600 -0.124 0.000 1.333 150 S CA -0.030 57.966 58.200 -0.340 0.000 1.052 150 S CB 0.615 63.557 63.200 -0.430 0.000 0.884 150 S HN 0.068 nan 8.310 nan 0.000 0.506 151 K N 3.055 123.401 120.400 -0.090 0.000 2.358 151 K HA 0.182 4.502 4.320 -0.001 0.000 0.197 151 K C -0.290 176.296 176.600 -0.023 0.000 1.025 151 K CA -0.071 56.194 56.287 -0.037 0.000 1.104 151 K CB 0.038 32.514 32.500 -0.040 0.000 0.855 151 K HN 0.472 nan 8.250 nan 0.000 0.531 152 I N 1.447 122.000 120.570 -0.027 0.000 2.496 152 I HA -0.025 4.144 4.170 -0.001 0.000 0.285 152 I C 1.608 177.672 176.117 -0.088 0.000 1.080 152 I CA 0.027 61.277 61.300 -0.083 0.000 1.404 152 I CB 1.259 39.164 38.000 -0.159 0.000 1.403 152 I HN 0.064 nan 8.210 nan 0.000 0.539 153 A N 5.889 128.652 122.820 -0.095 0.000 1.892 153 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 153 A C 2.189 179.754 177.584 -0.032 0.000 1.188 153 A CA 2.169 54.180 52.037 -0.043 0.000 0.631 153 A CB -0.865 18.109 19.000 -0.044 0.000 0.822 153 A HN 0.592 nan 8.150 nan 0.000 0.447 154 V N -0.992 118.828 119.914 -0.157 0.000 2.343 154 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 154 V C 2.350 178.530 176.094 0.143 0.000 1.051 154 V CA 2.107 64.347 62.300 -0.099 0.000 1.036 154 V CB -1.000 30.670 31.823 -0.256 0.000 0.654 154 V HN 0.559 nan 8.190 nan 0.000 0.451 155 F N 0.463 120.540 119.950 0.213 0.000 2.259 155 F HA -0.023 4.503 4.527 -0.002 0.000 0.298 155 F C 2.184 178.217 175.800 0.389 0.000 1.088 155 F CA 1.129 59.348 58.000 0.363 0.000 1.358 155 F CB -1.003 38.106 39.000 0.181 0.000 1.040 155 F HN 0.273 nan 8.300 nan 0.000 0.505 156 D N 0.269 120.897 120.400 0.380 0.000 2.183 156 D HA -0.148 4.492 4.640 -0.001 0.000 0.203 156 D C 2.216 178.728 176.300 0.354 0.000 0.969 156 D CA 0.976 55.189 54.000 0.355 0.000 0.842 156 D CB -0.041 40.886 40.800 0.211 0.000 0.957 156 D HN 0.139 nan 8.370 nan 0.000 0.484 157 K N -0.368 120.197 120.400 0.274 0.000 2.057 157 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 157 K C 2.100 178.888 176.600 0.313 0.000 1.049 157 K CA 1.111 57.538 56.287 0.234 0.000 0.931 157 K CB -0.072 32.525 32.500 0.162 0.000 0.714 157 K HN 0.191 nan 8.250 nan 0.000 0.440 158 M N -0.267 119.579 119.600 0.410 0.000 2.080 158 M HA -0.220 4.259 4.480 -0.001 0.000 0.260 158 M C 2.116 178.695 176.300 0.464 0.000 1.068 158 M CA 1.744 57.346 55.300 0.504 0.000 1.109 158 M CB -0.537 32.361 32.600 0.496 0.000 1.342 158 M HN 0.426 nan 8.290 nan 0.000 0.405 159 W N 1.233 122.724 121.300 0.318 0.000 2.358 159 W HA -0.200 4.460 4.660 -0.000 0.000 0.303 159 W C 1.687 178.310 176.519 0.173 0.000 1.208 159 W CA 1.835 59.331 57.345 0.253 0.000 1.274 159 W CB -0.373 29.260 29.460 0.289 0.000 1.138 159 W HN 0.181 nan 8.180 nan 0.000 0.515 160 T N 0.404 114.999 114.554 0.069 0.000 2.720 160 T HA -0.317 4.033 4.350 -0.001 0.000 0.268 160 T C 1.320 175.936 174.700 -0.139 0.000 1.037 160 T CA 2.039 64.086 62.100 -0.089 0.000 1.144 160 T CB -0.896 68.015 68.868 0.070 0.000 0.864 160 T HN 0.394 nan 8.240 nan 0.000 0.444 161 Y N 1.448 121.673 120.300 -0.126 0.000 2.133 161 Y HA -0.033 4.517 4.550 -0.001 0.000 0.287 161 Y C 2.293 177.999 175.900 -0.322 0.000 1.134 161 Y CA 1.236 59.222 58.100 -0.189 0.000 1.133 161 Y CB -0.451 37.920 38.460 -0.149 0.000 0.987 161 Y HN 0.088 nan 8.280 nan 0.000 0.502 162 M N 0.796 119.990 119.600 -0.677 0.000 2.159 162 M HA -0.189 4.290 4.480 -0.001 0.000 0.263 162 M C 2.332 178.224 176.300 -0.680 0.000 1.063 162 M CA 2.159 56.947 55.300 -0.854 0.000 1.110 162 M CB -0.370 31.979 32.600 -0.419 0.000 1.374 162 M HN 0.372 nan 8.290 nan 0.000 0.411 163 R N -0.762 119.307 120.500 -0.718 0.000 2.148 163 R HA -0.017 4.322 4.340 -0.001 0.000 0.227 163 R C 1.169 177.261 176.300 -0.347 0.000 1.103 163 R CA 1.611 57.346 56.100 -0.609 0.000 0.983 163 R CB -0.436 29.226 30.300 -1.064 0.000 0.874 163 R HN 0.144 nan 8.270 nan 0.000 0.451 164 S N 0.077 115.541 115.700 -0.394 0.000 2.559 164 S HA 0.344 4.814 4.470 -0.001 0.000 0.226 164 S C 0.324 174.746 174.600 -0.297 0.000 1.000 164 S CA -0.138 57.901 58.200 -0.269 0.000 0.948 164 S CB 1.059 64.137 63.200 -0.203 0.000 0.870 164 S HN 0.507 nan 8.310 nan 0.000 0.497 165 A N 2.065 124.596 122.820 -0.482 0.000 2.462 165 A HA 0.435 4.754 4.320 -0.001 0.000 0.243 165 A C 0.088 177.515 177.584 -0.263 0.000 1.076 165 A CA 0.127 51.878 52.037 -0.476 0.000 0.773 165 A CB 0.244 18.739 19.000 -0.840 0.000 1.010 165 A HN 0.418 nan 8.150 nan 0.000 0.493 166 E N 1.860 121.961 120.200 -0.164 0.000 2.256 166 E HA 0.465 4.815 4.350 -0.001 0.000 0.268 166 E C -2.436 174.122 176.600 -0.071 0.000 0.877 166 E CA -1.590 54.749 56.400 -0.102 0.000 0.757 166 E CB 1.137 30.794 29.700 -0.071 0.000 1.183 166 E HN 0.645 nan 8.360 nan 0.000 0.418 167 P HA 0.041 nan 4.420 nan 0.000 0.273 167 P C -0.355 176.889 177.300 -0.093 0.000 1.250 167 P CA -0.602 62.460 63.100 -0.064 0.000 0.793 167 P CB 0.522 32.191 31.700 -0.053 0.000 1.011 168 S N -0.244 115.414 115.700 -0.070 0.000 2.558 168 S HA 0.021 4.490 4.470 -0.001 0.000 0.293 168 S C 1.058 175.577 174.600 -0.135 0.000 1.292 168 S CA -0.228 57.928 58.200 -0.074 0.000 1.063 168 S CB -0.167 63.061 63.200 0.047 0.000 0.831 168 S HN 0.341 nan 8.310 nan 0.000 0.499 169 V N 3.527 123.251 119.914 -0.318 0.000 3.649 169 V HA 0.421 4.540 4.120 -0.001 0.000 0.275 169 V C 0.122 176.091 176.094 -0.209 0.000 1.281 169 V CA -0.130 62.023 62.300 -0.245 0.000 1.143 169 V CB -1.165 30.449 31.823 -0.348 0.000 0.892 169 V HN 0.612 nan 8.190 nan 0.000 0.441 170 F N 1.640 121.649 119.950 0.098 0.000 2.375 170 F HA 0.700 5.226 4.527 -0.002 0.000 0.333 170 F C 0.340 176.208 175.800 0.114 0.000 1.104 170 F CA -0.722 57.367 58.000 0.148 0.000 1.149 170 F CB 1.528 40.601 39.000 0.122 0.000 1.190 170 F HN 0.043 nan 8.300 nan 0.000 0.533 171 V N 0.514 120.637 119.914 0.350 0.000 3.046 171 V HA 0.609 4.728 4.120 -0.001 0.000 0.316 171 V C 0.348 176.560 176.094 0.196 0.000 1.104 171 V CA -1.107 61.305 62.300 0.185 0.000 1.006 171 V CB 2.150 34.017 31.823 0.073 0.000 1.058 171 V HN 0.761 nan 8.190 nan 0.000 0.440 172 R N 0.668 121.244 120.500 0.126 0.000 2.210 172 R HA 0.253 4.592 4.340 -0.001 0.000 0.203 172 R C 0.589 176.969 176.300 0.134 0.000 1.010 172 R CA 1.094 57.267 56.100 0.121 0.000 1.008 172 R CB 0.216 30.564 30.300 0.079 0.000 0.923 172 R HN 1.000 nan 8.270 nan 0.000 0.469 173 T N -4.776 109.853 114.554 0.125 0.000 2.883 173 T HA 0.221 4.571 4.350 -0.001 0.000 0.301 173 T C 0.792 175.585 174.700 0.155 0.000 1.158 173 T CA -0.842 61.343 62.100 0.142 0.000 1.007 173 T CB 2.003 70.925 68.868 0.091 0.000 1.186 173 T HN -0.201 nan 8.240 nan 0.000 0.499 174 T N 1.421 116.105 114.554 0.216 0.000 2.720 174 T HA -0.084 4.266 4.350 -0.001 0.000 0.268 174 T C 2.384 177.156 174.700 0.119 0.000 1.037 174 T CA 1.837 64.090 62.100 0.255 0.000 1.144 174 T CB -0.814 68.230 68.868 0.294 0.000 0.864 174 T HN 0.868 nan 8.240 nan 0.000 0.444 175 A N 1.302 124.179 122.820 0.095 0.000 1.908 175 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 175 A C 2.209 179.785 177.584 -0.013 0.000 1.181 175 A CA 2.057 54.125 52.037 0.052 0.000 0.627 175 A CB -0.662 18.371 19.000 0.055 0.000 0.818 175 A HN 0.648 nan 8.150 nan 0.000 0.445 176 E N -0.559 119.623 120.200 -0.030 0.000 2.077 176 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 176 E C 2.062 178.545 176.600 -0.194 0.000 0.989 176 E CA 1.116 57.468 56.400 -0.080 0.000 0.800 176 E CB -0.449 29.223 29.700 -0.046 0.000 0.746 176 E HN 0.510 nan 8.360 nan 0.000 0.452 177 G N 0.464 109.058 108.800 -0.343 0.000 2.421 177 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 177 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 177 G C 1.653 176.276 174.900 -0.461 0.000 1.171 177 G CA 0.976 45.593 45.100 -0.805 0.000 0.775 177 G HN 0.238 nan 8.290 nan 0.000 0.543 178 V N 1.601 121.379 119.914 -0.226 0.000 2.343 178 V HA -0.117 4.003 4.120 -0.001 0.000 0.247 178 V C 3.332 179.421 176.094 -0.009 0.000 1.051 178 V CA 1.964 64.257 62.300 -0.012 0.000 1.036 178 V CB -0.901 30.963 31.823 0.069 0.000 0.654 178 V HN 0.475 nan 8.190 nan 0.000 0.451 179 A N 0.082 122.876 122.820 -0.042 0.000 1.908 179 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 179 A C 2.406 179.955 177.584 -0.058 0.000 1.181 179 A CA 2.207 54.222 52.037 -0.037 0.000 0.627 179 A CB -0.592 18.382 19.000 -0.043 0.000 0.818 179 A HN 0.493 nan 8.150 nan 0.000 0.445 180 R N -0.490 119.934 120.500 -0.126 0.000 2.081 180 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 180 R C 1.925 178.207 176.300 -0.030 0.000 1.131 180 R CA 1.676 57.654 56.100 -0.202 0.000 0.960 180 R CB -0.398 29.585 30.300 -0.529 0.000 0.856 180 R HN 0.314 nan 8.270 nan 0.000 0.436 181 V N 0.946 120.939 119.914 0.132 0.000 2.295 181 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 181 V C 2.331 178.496 176.094 0.118 0.000 1.049 181 V CA 2.050 64.490 62.300 0.232 0.000 1.024 181 V CB -0.502 31.460 31.823 0.232 0.000 0.648 181 V HN 0.388 nan 8.190 nan 0.000 0.447 182 R N -0.021 120.520 120.500 0.069 0.000 2.152 182 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 182 R C 2.161 178.481 176.300 0.033 0.000 1.117 182 R CA 1.179 57.307 56.100 0.046 0.000 0.981 182 R CB -0.204 30.115 30.300 0.031 0.000 0.870 182 R HN 0.485 nan 8.270 nan 0.000 0.451 183 K N -0.571 119.840 120.400 0.018 0.000 2.379 183 K HA 0.132 4.451 4.320 -0.001 0.000 0.194 183 K C 1.102 177.710 176.600 0.013 0.000 1.031 183 K CA 0.296 56.586 56.287 0.005 0.000 1.037 183 K CB 0.711 33.199 32.500 -0.019 0.000 0.824 183 K HN -0.077 nan 8.250 nan 0.000 0.516 184 S N 0.903 116.625 115.700 0.036 0.000 2.605 184 S HA 0.104 4.573 4.470 -0.001 0.000 0.217 184 S C -0.231 174.406 174.600 0.062 0.000 0.958 184 S CA -0.039 58.192 58.200 0.052 0.000 0.919 184 S CB 0.018 63.276 63.200 0.096 0.000 0.780 184 S HN 0.214 nan 8.310 nan 0.000 0.507 185 K N 0.371 120.802 120.400 0.051 0.000 3.071 185 K HA -0.212 4.107 4.320 -0.001 0.000 0.265 185 K C 0.788 177.418 176.600 0.051 0.000 1.060 185 K CA 0.298 56.611 56.287 0.043 0.000 0.767 185 K CB -2.042 30.477 32.500 0.032 0.000 1.241 185 K HN 0.596 nan 8.250 nan 0.000 0.486 186 G N -0.225 108.615 108.800 0.067 0.000 2.176 186 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.253 186 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.253 186 G C 0.528 175.475 174.900 0.078 0.000 0.979 186 G CA 0.507 45.646 45.100 0.066 0.000 0.641 186 G HN 0.219 nan 8.290 nan 0.000 0.530 187 K N -0.784 119.677 120.400 0.100 0.000 2.387 187 K HA 0.294 4.613 4.320 -0.001 0.000 0.198 187 K C -0.179 176.537 176.600 0.193 0.000 1.022 187 K CA -0.157 56.197 56.287 0.112 0.000 1.128 187 K CB 0.535 33.088 32.500 0.089 0.000 0.853 187 K HN 0.556 nan 8.250 nan 0.000 0.523 188 Y N 0.347 120.684 120.300 0.061 0.000 2.421 188 Y HA 0.490 5.039 4.550 -0.001 0.000 0.339 188 Y C -1.423 174.547 175.900 0.116 0.000 0.996 188 Y CA -1.209 56.943 58.100 0.087 0.000 1.046 188 Y CB 1.578 40.072 38.460 0.057 0.000 1.226 188 Y HN -0.014 nan 8.280 nan 0.000 0.445 189 A N 4.956 127.564 122.820 -0.354 0.000 2.355 189 A HA 0.656 4.976 4.320 -0.001 0.000 0.324 189 A C -2.426 174.936 177.584 -0.371 0.000 1.117 189 A CA -0.575 51.335 52.037 -0.212 0.000 0.785 189 A CB 0.910 19.850 19.000 -0.099 0.000 1.254 189 A HN 0.702 nan 8.150 nan 0.000 0.453 190 Y N 1.690 121.864 120.300 -0.211 0.000 2.350 190 Y HA 0.608 5.157 4.550 -0.001 0.000 0.338 190 Y C -1.134 174.769 175.900 0.005 0.000 0.961 190 Y CA -1.261 56.786 58.100 -0.088 0.000 1.100 190 Y CB 1.387 39.928 38.460 0.134 0.000 1.179 190 Y HN 0.558 nan 8.280 nan 0.000 0.454 191 L N 8.114 129.133 121.223 -0.340 0.000 2.257 191 L HA 0.585 4.924 4.340 -0.001 0.000 0.290 191 L C -0.604 175.961 176.870 -0.509 0.000 1.044 191 L CA -0.339 54.334 54.840 -0.277 0.000 0.810 191 L CB 0.570 42.601 42.059 -0.046 0.000 1.193 191 L HN 0.695 nan 8.230 nan 0.000 0.425 192 L N 0.009 121.021 121.223 -0.351 0.000 2.720 192 L HA 0.611 4.950 4.340 -0.001 0.000 0.261 192 L C -0.984 175.816 176.870 -0.117 0.000 1.046 192 L CA -1.090 53.580 54.840 -0.284 0.000 0.886 192 L CB 1.893 43.761 42.059 -0.318 0.000 1.493 192 L HN 0.334 nan 8.230 nan 0.000 0.407 193 E N 0.607 120.776 120.200 -0.052 0.000 2.392 193 E HA 0.100 4.449 4.350 -0.001 0.000 0.264 193 E C 0.901 177.521 176.600 0.033 0.000 1.024 193 E CA 0.466 56.848 56.400 -0.031 0.000 0.903 193 E CB 1.329 31.039 29.700 0.018 0.000 0.963 193 E HN 0.744 nan 8.360 nan 0.000 0.432 194 S N 1.492 117.185 115.700 -0.012 0.000 2.400 194 S HA -0.257 4.213 4.470 -0.001 0.000 0.232 194 S C 1.946 176.629 174.600 0.138 0.000 1.025 194 S CA 1.780 60.000 58.200 0.033 0.000 0.993 194 S CB -0.826 62.358 63.200 -0.028 0.000 0.808 194 S HN 0.729 nan 8.310 nan 0.000 0.478 195 T N 0.666 115.319 114.554 0.165 0.000 2.652 195 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 195 T C 1.831 176.885 174.700 0.591 0.000 1.039 195 T CA 1.598 63.919 62.100 0.368 0.000 1.153 195 T CB -0.633 68.497 68.868 0.437 0.000 0.863 195 T HN 0.332 nan 8.240 nan 0.000 0.428 196 M N 1.401 121.268 119.600 0.446 0.000 2.132 196 M HA 0.010 4.489 4.480 -0.001 0.000 0.263 196 M C 2.528 179.029 176.300 0.335 0.000 1.065 196 M CA 1.184 56.717 55.300 0.389 0.000 1.122 196 M CB -0.469 32.324 32.600 0.322 0.000 1.365 196 M HN 0.204 nan 8.290 nan 0.000 0.411 197 N N 0.559 119.415 118.700 0.260 0.000 2.043 197 N HA -0.195 4.545 4.740 -0.001 0.000 0.193 197 N C 1.433 177.076 175.510 0.221 0.000 1.037 197 N CA 1.788 54.961 53.050 0.206 0.000 0.851 197 N CB -0.124 38.446 38.487 0.138 0.000 1.027 197 N HN 0.411 nan 8.380 nan 0.000 0.422 198 E N -1.135 119.235 120.200 0.282 0.000 2.118 198 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 198 E C 1.779 178.577 176.600 0.330 0.000 0.992 198 E CA 1.156 57.756 56.400 0.333 0.000 0.804 198 E CB -0.273 29.671 29.700 0.406 0.000 0.741 198 E HN 0.503 nan 8.360 nan 0.000 0.458 199 Y N 1.177 121.582 120.300 0.174 0.000 2.163 199 Y HA -0.209 4.340 4.550 -0.001 0.000 0.288 199 Y C 1.936 177.781 175.900 -0.092 0.000 1.136 199 Y CA 1.268 59.240 58.100 -0.213 0.000 1.147 199 Y CB -0.038 38.060 38.460 -0.603 0.000 0.987 199 Y HN -0.035 nan 8.280 nan 0.000 0.509 200 I N 0.914 121.437 120.570 -0.077 0.000 2.286 200 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 200 I C 2.367 178.417 176.117 -0.111 0.000 1.115 200 I CA 1.626 62.843 61.300 -0.139 0.000 1.392 200 I CB -1.386 36.658 38.000 0.074 0.000 1.065 200 I HN 0.423 nan 8.210 nan 0.000 0.418 201 E N 0.542 120.733 120.200 -0.014 0.000 2.267 201 E HA -0.223 4.127 4.350 -0.001 0.000 0.197 201 E C 1.340 177.931 176.600 -0.013 0.000 0.998 201 E CA 0.885 57.296 56.400 0.020 0.000 0.830 201 E CB 0.259 30.009 29.700 0.084 0.000 0.751 201 E HN 0.401 nan 8.360 nan 0.000 0.491 202 Q N 0.243 119.993 119.800 -0.082 0.000 2.246 202 Q HA 0.119 4.458 4.340 -0.001 0.000 0.202 202 Q C -0.377 175.521 176.000 -0.171 0.000 0.883 202 Q CA 0.186 55.940 55.803 -0.081 0.000 0.952 202 Q CB 0.675 29.388 28.738 -0.041 0.000 1.078 202 Q HN 0.020 nan 8.270 nan 0.000 0.493 203 R N 0.664 121.033 120.500 -0.217 0.000 2.589 203 R HA 0.390 4.730 4.340 -0.001 0.000 0.293 203 R C 0.072 176.312 176.300 -0.099 0.000 0.963 203 R CA -0.643 55.332 56.100 -0.208 0.000 0.905 203 R CB 1.305 31.415 30.300 -0.316 0.000 1.144 203 R HN -0.040 nan 8.270 nan 0.000 0.459 204 K N 2.479 122.840 120.400 -0.064 0.000 2.469 204 K HA 0.028 4.347 4.320 -0.001 0.000 0.274 204 K C -1.428 175.157 176.600 -0.026 0.000 0.983 204 K CA -0.904 55.364 56.287 -0.031 0.000 0.974 204 K CB 0.364 32.854 32.500 -0.017 0.000 0.913 204 K HN 0.251 nan 8.250 nan 0.000 0.493 205 P HA 0.121 nan 4.420 nan 0.000 0.255 205 P C -0.718 176.581 177.300 -0.001 0.000 1.301 205 P CA -0.071 63.028 63.100 -0.003 0.000 0.817 205 P CB -0.089 31.613 31.700 0.004 0.000 1.259 206 c N 0.505 119.101 118.600 -0.008 0.000 4.365 206 c HA -0.114 4.456 4.570 -0.001 0.000 0.299 206 c C 1.136 175.233 174.090 0.012 0.000 1.409 206 c CA 0.964 57.293 56.329 -0.001 0.000 2.007 206 c CB -2.859 39.652 42.510 0.002 0.000 1.264 206 c HN 0.512 nan 8.230 nan 0.000 0.777 207 D N -0.382 120.028 120.400 0.016 0.000 2.433 207 D HA 0.159 4.798 4.640 -0.001 0.000 0.211 207 D C 0.605 176.926 176.300 0.036 0.000 1.114 207 D CA 0.849 54.864 54.000 0.025 0.000 0.837 207 D CB -0.005 40.810 40.800 0.024 0.000 0.984 207 D HN 0.693 nan 8.370 nan 0.000 0.505 208 T N -2.618 111.959 114.554 0.040 0.000 2.950 208 T HA 0.690 5.039 4.350 -0.001 0.000 0.288 208 T C -0.250 174.482 174.700 0.054 0.000 1.035 208 T CA -0.958 61.176 62.100 0.056 0.000 1.028 208 T CB 2.389 71.302 68.868 0.074 0.000 1.109 208 T HN 0.082 nan 8.240 nan 0.000 0.514 209 M N 1.304 120.941 119.600 0.061 0.000 2.421 209 M HA 0.440 4.919 4.480 -0.001 0.000 0.287 209 M C -1.439 174.898 176.300 0.061 0.000 1.183 209 M CA -0.761 54.573 55.300 0.057 0.000 0.916 209 M CB 2.349 34.976 32.600 0.044 0.000 1.701 209 M HN 0.867 nan 8.290 nan 0.000 0.470 210 K N 3.981 124.419 120.400 0.064 0.000 2.312 210 K HA 0.543 4.862 4.320 -0.001 0.000 0.287 210 K C -1.274 175.348 176.600 0.037 0.000 1.062 210 K CA -0.502 55.818 56.287 0.056 0.000 0.934 210 K CB 0.633 33.174 32.500 0.068 0.000 1.027 210 K HN 0.538 nan 8.250 nan 0.000 0.478 211 V N 1.070 120.998 119.914 0.024 0.000 2.628 211 V HA 0.873 4.993 4.120 -0.001 0.000 0.306 211 V C 0.272 176.371 176.094 0.007 0.000 1.045 211 V CA 0.020 62.328 62.300 0.014 0.000 0.905 211 V CB 0.666 32.495 31.823 0.009 0.000 0.997 211 V HN 1.090 nan 8.190 nan 0.000 0.436 212 G N 2.375 111.179 108.800 0.007 0.000 2.760 212 G HA2 0.328 4.287 3.960 -0.001 0.000 0.246 212 G HA3 0.328 4.287 3.960 -0.001 0.000 0.246 212 G C 0.177 175.078 174.900 0.003 0.000 1.359 212 G CA -0.096 45.008 45.100 0.006 0.000 0.861 212 G HN 1.960 nan 8.290 nan 0.000 0.541 213 G N -0.568 108.235 108.800 0.004 0.000 2.588 213 G HA2 0.518 4.478 3.960 -0.001 0.000 0.281 213 G HA3 0.518 4.478 3.960 -0.001 0.000 0.281 213 G C 0.125 175.014 174.900 -0.017 0.000 1.236 213 G CA -0.124 44.973 45.100 -0.005 0.000 0.969 213 G HN 0.830 nan 8.290 nan 0.000 0.504 214 N N -0.824 117.851 118.700 -0.041 0.000 2.508 214 N HA 0.134 4.874 4.740 -0.001 0.000 0.264 214 N C 1.135 176.595 175.510 -0.084 0.000 1.216 214 N CA -0.594 52.406 53.050 -0.084 0.000 0.943 214 N CB 1.586 40.005 38.487 -0.114 0.000 1.113 214 N HN 0.142 nan 8.380 nan 0.000 0.447 215 L N 0.540 121.660 121.223 -0.171 0.000 2.240 215 L HA 0.028 4.368 4.340 -0.001 0.000 0.211 215 L C 0.749 177.477 176.870 -0.237 0.000 1.106 215 L CA 1.293 56.015 54.840 -0.197 0.000 0.793 215 L CB -0.544 41.201 42.059 -0.523 0.000 0.927 215 L HN 0.683 nan 8.230 nan 0.000 0.446 216 D N -3.704 116.493 120.400 -0.339 0.000 2.812 216 D HA 0.420 5.060 4.640 -0.001 0.000 0.318 216 D C -0.883 175.290 176.300 -0.212 0.000 1.234 216 D CA -0.714 53.134 54.000 -0.254 0.000 0.989 216 D CB 1.182 41.753 40.800 -0.381 0.000 1.442 216 D HN -0.244 nan 8.370 nan 0.000 0.537 217 S N -1.044 114.554 115.700 -0.170 0.000 2.614 217 S HA 0.685 5.154 4.470 -0.001 0.000 0.288 217 S C -0.657 173.837 174.600 -0.176 0.000 1.137 217 S CA -0.925 57.176 58.200 -0.166 0.000 0.992 217 S CB 1.496 64.625 63.200 -0.119 0.000 1.026 217 S HN 0.683 nan 8.310 nan 0.000 0.486 218 K N 0.850 121.116 120.400 -0.223 0.000 2.412 218 K HA 0.833 5.153 4.320 -0.001 0.000 0.267 218 K C -0.643 175.772 176.600 -0.309 0.000 0.923 218 K CA -1.281 54.865 56.287 -0.236 0.000 0.747 218 K CB 0.743 33.103 32.500 -0.233 0.000 1.450 218 K HN 0.654 nan 8.250 nan 0.000 0.346 219 G N -0.193 108.404 108.800 -0.338 0.000 2.690 219 G HA2 0.561 4.520 3.960 -0.001 0.000 0.293 219 G HA3 0.561 4.520 3.960 -0.001 0.000 0.293 219 G C -1.985 172.673 174.900 -0.404 0.000 1.399 219 G CA -0.583 44.268 45.100 -0.415 0.000 0.890 219 G HN 0.272 nan 8.290 nan 0.000 0.485 220 Y N -0.122 119.882 120.300 -0.493 0.000 2.310 220 Y HA 0.677 5.226 4.550 -0.001 0.000 0.326 220 Y C 0.934 176.502 175.900 -0.553 0.000 1.151 220 Y CA -0.902 56.850 58.100 -0.580 0.000 1.195 220 Y CB 1.976 39.900 38.460 -0.893 0.000 1.210 220 Y HN 0.695 nan 8.280 nan 0.000 0.483 221 G N 2.291 111.127 108.800 0.061 0.000 2.563 221 G HA2 0.624 4.583 3.960 -0.001 0.000 0.302 221 G HA3 0.624 4.583 3.960 -0.001 0.000 0.302 221 G C -1.258 174.024 174.900 0.637 0.000 1.301 221 G CA -0.954 44.360 45.100 0.357 0.000 0.965 221 G HN 0.560 nan 8.290 nan 0.000 0.480 222 I N 1.356 122.248 120.570 0.537 0.000 2.416 222 I HA 0.405 4.575 4.170 -0.001 0.000 0.288 222 I C 0.773 176.983 176.117 0.154 0.000 1.051 222 I CA -0.183 61.295 61.300 0.298 0.000 1.375 222 I CB 1.411 39.506 38.000 0.159 0.000 1.407 222 I HN 0.496 nan 8.210 nan 0.000 0.516 223 A N 5.114 127.924 122.820 -0.016 0.000 2.324 223 A HA 0.838 5.158 4.320 -0.001 0.000 0.330 223 A C -0.120 177.320 177.584 -0.239 0.000 1.165 223 A CA -0.409 51.441 52.037 -0.311 0.000 0.813 223 A CB 1.146 19.817 19.000 -0.548 0.000 1.197 223 A HN 0.724 nan 8.150 nan 0.000 0.484 224 T N -0.243 114.147 114.554 -0.273 0.000 2.906 224 T HA 0.752 5.101 4.350 -0.001 0.000 0.295 224 T C -3.199 171.359 174.700 -0.237 0.000 1.075 224 T CA -2.124 59.851 62.100 -0.209 0.000 1.005 224 T CB 1.497 70.276 68.868 -0.148 0.000 1.136 224 T HN 0.309 nan 8.240 nan 0.000 0.498 225 P HA 0.239 nan 4.420 nan 0.000 0.269 225 P C -0.360 176.839 177.300 -0.168 0.000 1.209 225 P CA -0.500 62.482 63.100 -0.197 0.000 0.776 225 P CB 0.364 31.969 31.700 -0.158 0.000 0.876 226 K N 1.850 122.148 120.400 -0.171 0.000 2.484 226 K HA 0.198 4.518 4.320 -0.001 0.000 0.280 226 K C 1.265 177.808 176.600 -0.095 0.000 1.013 226 K CA 1.313 57.521 56.287 -0.131 0.000 1.029 226 K CB -0.674 31.751 32.500 -0.124 0.000 0.902 226 K HN 0.788 nan 8.250 nan 0.000 0.481 227 G N 2.057 110.812 108.800 -0.076 0.000 2.155 227 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.257 227 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.257 227 G C 0.110 174.975 174.900 -0.058 0.000 0.983 227 G CA 0.535 45.601 45.100 -0.056 0.000 0.676 227 G HN 0.692 nan 8.290 nan 0.000 0.528 228 S N 0.071 115.727 115.700 -0.074 0.000 2.572 228 S HA 0.486 4.955 4.470 -0.001 0.000 0.279 228 S C 1.962 176.527 174.600 -0.058 0.000 1.341 228 S CA 0.894 59.049 58.200 -0.075 0.000 1.043 228 S CB 1.005 64.145 63.200 -0.100 0.000 0.887 228 S HN 1.522 nan 8.310 nan 0.000 0.516 229 S N 4.479 120.147 115.700 -0.053 0.000 2.481 229 S HA 0.012 4.482 4.470 -0.001 0.000 0.231 229 S C 1.667 176.247 174.600 -0.033 0.000 0.996 229 S CA 0.422 58.600 58.200 -0.036 0.000 0.942 229 S CB -0.511 62.670 63.200 -0.031 0.000 0.768 229 S HN 0.730 nan 8.310 nan 0.000 0.520 230 L N 1.136 122.323 121.223 -0.060 0.000 2.240 230 L HA 0.118 4.457 4.340 -0.001 0.000 0.211 230 L C 2.845 179.704 176.870 -0.019 0.000 1.106 230 L CA 0.725 55.532 54.840 -0.055 0.000 0.793 230 L CB -1.040 40.934 42.059 -0.141 0.000 0.927 230 L HN 0.522 nan 8.230 nan 0.000 0.446 231 G N 0.494 109.276 108.800 -0.031 0.000 2.491 231 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.218 231 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.218 231 G C 1.301 176.208 174.900 0.012 0.000 1.180 231 G CA 1.370 46.461 45.100 -0.016 0.000 0.774 231 G HN 0.399 nan 8.290 nan 0.000 0.562 232 N N 0.968 119.675 118.700 0.012 0.000 2.069 232 N HA -0.019 4.721 4.740 -0.001 0.000 0.191 232 N C 2.392 177.923 175.510 0.036 0.000 1.031 232 N CA 1.981 55.044 53.050 0.022 0.000 0.852 232 N CB -0.411 38.087 38.487 0.017 0.000 1.018 232 N HN 0.272 nan 8.380 nan 0.000 0.423 233 A N -0.190 122.658 122.820 0.047 0.000 1.898 233 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 233 A C 2.400 180.029 177.584 0.076 0.000 1.181 233 A CA 1.435 53.513 52.037 0.068 0.000 0.620 233 A CB -0.821 18.236 19.000 0.096 0.000 0.819 233 A HN 0.203 nan 8.150 nan 0.000 0.442 234 V N 0.795 120.758 119.914 0.082 0.000 2.427 234 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 234 V C 2.423 178.553 176.094 0.061 0.000 1.051 234 V CA 2.282 64.633 62.300 0.084 0.000 1.048 234 V CB -1.014 30.857 31.823 0.079 0.000 0.666 234 V HN 0.756 nan 8.190 nan 0.000 0.456 235 N N 0.259 118.993 118.700 0.056 0.000 2.142 235 N HA -0.107 4.632 4.740 -0.001 0.000 0.186 235 N C 1.675 177.210 175.510 0.041 0.000 1.023 235 N CA 1.471 54.556 53.050 0.057 0.000 0.852 235 N CB -0.253 38.266 38.487 0.052 0.000 0.998 235 N HN 0.427 nan 8.380 nan 0.000 0.424 236 L N -0.296 120.947 121.223 0.033 0.000 2.083 236 L HA -0.064 4.275 4.340 -0.001 0.000 0.209 236 L C 2.400 179.270 176.870 -0.000 0.000 1.083 236 L CA 1.157 56.010 54.840 0.020 0.000 0.752 236 L CB -0.604 41.471 42.059 0.025 0.000 0.899 236 L HN 0.234 nan 8.230 nan 0.000 0.433 237 A N -0.338 122.480 122.820 -0.002 0.000 1.898 237 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 237 A C 2.347 179.881 177.584 -0.084 0.000 1.181 237 A CA 1.498 53.497 52.037 -0.064 0.000 0.620 237 A CB -0.723 18.257 19.000 -0.033 0.000 0.819 237 A HN 0.173 nan 8.150 nan 0.000 0.442 238 V N 0.173 120.078 119.914 -0.016 0.000 2.343 238 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 238 V C 2.559 178.664 176.094 0.019 0.000 1.051 238 V CA 1.931 64.243 62.300 0.020 0.000 1.036 238 V CB -0.679 31.205 31.823 0.102 0.000 0.654 238 V HN 0.568 nan 8.190 nan 0.000 0.451 239 L N -0.324 120.908 121.223 0.015 0.000 2.056 239 L HA -0.196 4.144 4.340 -0.001 0.000 0.207 239 L C 2.564 179.425 176.870 -0.015 0.000 1.078 239 L CA 1.826 56.672 54.840 0.011 0.000 0.749 239 L CB -0.555 41.512 42.059 0.013 0.000 0.901 239 L HN 0.311 nan 8.230 nan 0.000 0.433 240 K N 0.896 121.270 120.400 -0.045 0.000 2.009 240 K HA -0.172 4.147 4.320 -0.001 0.000 0.210 240 K C 2.011 178.555 176.600 -0.093 0.000 1.049 240 K CA 1.535 57.779 56.287 -0.072 0.000 0.929 240 K CB -0.273 32.158 32.500 -0.114 0.000 0.714 240 K HN 0.152 nan 8.250 nan 0.000 0.440 241 L N 0.433 121.573 121.223 -0.137 0.000 2.131 241 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 241 L C 2.612 179.464 176.870 -0.029 0.000 1.092 241 L CA 1.325 56.096 54.840 -0.115 0.000 0.759 241 L CB -0.659 41.315 42.059 -0.142 0.000 0.903 241 L HN 0.336 nan 8.230 nan 0.000 0.435 242 S N 0.197 115.897 115.700 0.000 0.000 2.356 242 S HA -0.224 4.246 4.470 -0.001 0.000 0.223 242 S C 1.846 176.456 174.600 0.017 0.000 1.032 242 S CA 1.623 59.842 58.200 0.032 0.000 1.005 242 S CB -0.094 63.132 63.200 0.044 0.000 0.867 242 S HN 0.464 nan 8.310 nan 0.000 0.449 243 E N -0.140 120.062 120.200 0.004 0.000 2.204 243 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 243 E C 2.148 178.750 176.600 0.004 0.000 0.989 243 E CA 0.834 57.236 56.400 0.003 0.000 0.824 243 E CB -0.000 29.699 29.700 -0.000 0.000 0.756 243 E HN 0.476 nan 8.360 nan 0.000 0.477 244 Q N -0.886 118.913 119.800 -0.002 0.000 2.432 244 Q HA 0.043 4.382 4.340 -0.001 0.000 0.205 244 Q C 1.420 177.428 176.000 0.013 0.000 0.945 244 Q CA 0.957 56.763 55.803 0.004 0.000 0.924 244 Q CB 0.679 29.415 28.738 -0.003 0.000 1.016 244 Q HN 0.406 nan 8.270 nan 0.000 0.503 245 G N 0.742 109.552 108.800 0.018 0.000 2.157 245 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.239 245 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.239 245 G C 0.663 175.588 174.900 0.041 0.000 0.982 245 G CA 0.433 45.551 45.100 0.030 0.000 0.650 245 G HN 0.362 nan 8.290 nan 0.000 0.527 246 L N 0.675 121.916 121.223 0.030 0.000 2.042 246 L HA 0.141 4.481 4.340 -0.001 0.000 0.210 246 L C 2.710 179.617 176.870 0.061 0.000 1.076 246 L CA 2.645 57.504 54.840 0.032 0.000 0.749 246 L CB -0.472 41.587 42.059 -0.001 0.000 0.893 246 L HN 0.424 nan 8.230 nan 0.000 0.432 247 L N -0.839 120.435 121.223 0.085 0.000 2.083 247 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 247 L C 2.234 179.231 176.870 0.211 0.000 1.083 247 L CA 1.210 56.156 54.840 0.177 0.000 0.752 247 L CB -0.966 41.225 42.059 0.220 0.000 0.899 247 L HN 0.277 nan 8.230 nan 0.000 0.433 248 D N 0.254 120.734 120.400 0.133 0.000 2.117 248 D HA -0.179 4.461 4.640 -0.001 0.000 0.198 248 D C 2.128 178.510 176.300 0.137 0.000 0.982 248 D CA 1.104 55.172 54.000 0.114 0.000 0.828 248 D CB -0.013 40.828 40.800 0.068 0.000 0.967 248 D HN 0.227 nan 8.370 nan 0.000 0.464 249 K N 0.170 120.640 120.400 0.118 0.000 2.057 249 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 249 K C 1.981 178.682 176.600 0.168 0.000 1.049 249 K CA 0.625 56.981 56.287 0.114 0.000 0.931 249 K CB -0.025 32.520 32.500 0.075 0.000 0.714 249 K HN -0.043 nan 8.250 nan 0.000 0.440 250 L N 1.594 122.945 121.223 0.212 0.000 2.046 250 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 250 L C 2.306 179.549 176.870 0.623 0.000 1.077 250 L CA 1.727 56.775 54.840 0.347 0.000 0.747 250 L CB -0.786 41.335 42.059 0.103 0.000 0.896 250 L HN 0.153 nan 8.230 nan 0.000 0.432 251 K N -0.228 120.485 120.400 0.522 0.000 2.026 251 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 251 K C 1.849 178.679 176.600 0.383 0.000 1.048 251 K CA 1.740 58.219 56.287 0.319 0.000 0.929 251 K CB -0.115 32.339 32.500 -0.078 0.000 0.713 251 K HN 0.404 nan 8.250 nan 0.000 0.439 252 N N 0.228 119.122 118.700 0.323 0.000 2.069 252 N HA -0.220 4.520 4.740 -0.001 0.000 0.191 252 N C 1.711 177.379 175.510 0.263 0.000 1.031 252 N CA 1.418 54.675 53.050 0.346 0.000 0.852 252 N CB -0.112 38.507 38.487 0.221 0.000 1.018 252 N HN 0.203 nan 8.380 nan 0.000 0.423 253 K N 0.399 120.892 120.400 0.156 0.000 2.032 253 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 253 K C 1.299 177.789 176.600 -0.184 0.000 1.048 253 K CA 1.508 57.737 56.287 -0.098 0.000 0.927 253 K CB -0.121 32.218 32.500 -0.268 0.000 0.712 253 K HN 0.301 nan 8.250 nan 0.000 0.441 254 W N -1.030 120.455 121.300 0.309 0.000 2.863 254 W HA 0.066 4.725 4.660 -0.001 0.000 0.258 254 W C 1.916 178.493 176.519 0.096 0.000 1.298 254 W CA -0.515 56.949 57.345 0.198 0.000 1.451 254 W CB 0.089 29.663 29.460 0.189 0.000 1.107 254 W HN 0.202 nan 8.180 nan 0.000 0.641 255 W N -2.284 119.043 121.300 0.046 0.000 2.780 255 W HA -0.011 4.648 4.660 -0.001 0.000 0.272 255 W C 1.436 177.741 176.519 -0.356 0.000 1.116 255 W CA 0.777 57.962 57.345 -0.266 0.000 1.600 255 W CB -0.641 28.312 29.460 -0.844 0.000 1.086 255 W HN -0.133 nan 8.180 nan 0.000 0.584 256 Y N 0.134 120.645 120.300 0.351 0.000 2.559 256 Y HA 0.031 4.580 4.550 -0.001 0.000 0.279 256 Y C 1.961 177.924 175.900 0.105 0.000 1.117 256 Y CA 0.266 58.483 58.100 0.194 0.000 1.263 256 Y CB -0.966 37.593 38.460 0.166 0.000 1.230 256 Y HN -0.241 nan 8.280 nan 0.000 0.528 257 D N 0.700 121.224 120.400 0.206 0.000 2.178 257 D HA -0.126 4.513 4.640 -0.001 0.000 0.201 257 D C 1.399 177.725 176.300 0.044 0.000 0.980 257 D CA 1.371 55.425 54.000 0.091 0.000 0.842 257 D CB -0.103 40.712 40.800 0.026 0.000 0.948 257 D HN 0.250 nan 8.370 nan 0.000 0.472 258 K N 0.276 120.696 120.400 0.034 0.000 2.404 258 K HA 0.173 4.492 4.320 -0.001 0.000 0.194 258 K C 0.947 177.562 176.600 0.024 0.000 1.023 258 K CA -0.216 56.078 56.287 0.011 0.000 1.094 258 K CB 0.540 33.042 32.500 0.004 0.000 0.841 258 K HN 0.012 nan 8.250 nan 0.000 0.523 259 G N 1.106 109.939 108.800 0.055 0.000 2.568 259 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.231 259 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.231 259 G C 0.019 174.929 174.900 0.017 0.000 1.261 259 G CA -0.028 45.098 45.100 0.044 0.000 0.855 259 G HN 0.347 nan 8.290 nan 0.000 0.576 260 E N -0.343 119.853 120.200 -0.008 0.000 2.601 260 E HA 0.137 4.486 4.350 -0.001 0.000 0.219 260 E C 0.214 176.814 176.600 -0.001 0.000 0.964 260 E CA -0.288 56.107 56.400 -0.009 0.000 1.050 260 E CB 0.680 30.362 29.700 -0.030 0.000 1.068 260 E HN 0.445 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.605 118.600 0.009 0.000 2.653 261 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 261 c CA 0.000 56.339 56.329 0.016 0.000 1.963 261 c CB 0.000 42.518 42.510 0.013 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568