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 1twg_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.001 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 4 E N 0.933 121.135 120.200 0.003 0.000 2.141 4 E HA -0.243 4.107 4.350 0.000 0.000 0.377 4 E C 0.508 177.111 176.600 0.006 0.000 0.374 4 E CA 2.232 58.635 56.400 0.004 0.000 1.356 4 E CB -0.099 29.603 29.700 0.003 0.000 0.341 4 E HN 0.718 nan 8.360 nan 0.000 0.369 5 G N 3.618 112.423 108.800 0.008 0.000 2.464 5 G HA2 -0.185 3.776 3.960 0.000 0.000 0.216 5 G HA3 -0.185 3.776 3.960 0.000 0.000 0.216 5 G C -2.734 172.177 174.900 0.018 0.000 1.186 5 G CA -0.331 44.777 45.100 0.013 0.000 1.010 5 G HN 0.499 nan 8.290 nan 0.000 0.585 6 P HA 0.406 nan 4.420 nan 0.000 0.282 6 P C -0.692 176.625 177.300 0.028 0.000 1.274 6 P CA -0.024 63.098 63.100 0.035 0.000 0.770 6 P CB 1.226 32.949 31.700 0.039 0.000 0.867 7 Q N 1.935 121.756 119.800 0.036 0.000 2.241 7 Q HA 0.432 4.772 4.340 0.000 0.000 0.254 7 Q C 0.076 176.101 176.000 0.041 0.000 0.917 7 Q CA -0.593 55.227 55.803 0.030 0.000 0.919 7 Q CB 1.890 30.644 28.738 0.026 0.000 1.237 7 Q HN 0.197 nan 8.270 nan 0.000 0.434 8 V N 1.677 121.602 119.914 0.018 0.000 3.229 8 V HA 0.588 4.708 4.120 0.000 0.000 0.310 8 V C 0.107 176.224 176.094 0.039 0.000 1.206 8 V CA -0.735 61.574 62.300 0.015 0.000 1.051 8 V CB 1.980 33.747 31.823 -0.093 0.000 1.183 8 V HN 0.832 nan 8.190 nan 0.000 0.466 9 K N 0.868 121.303 120.400 0.059 0.000 3.341 9 K HA 0.145 4.465 4.320 0.000 0.000 0.149 9 K C -0.646 176.044 176.600 0.149 0.000 1.326 9 K CA -0.422 55.926 56.287 0.102 0.000 0.719 9 K CB 0.002 32.580 32.500 0.129 0.000 1.017 9 K HN 0.503 nan 8.250 nan 0.000 0.405 10 I N 1.626 122.254 120.570 0.097 0.000 3.325 10 I HA -0.296 3.874 4.170 0.000 0.000 0.354 10 I C 0.838 177.057 176.117 0.170 0.000 1.171 10 I CA 1.295 62.679 61.300 0.139 0.000 1.515 10 I CB -0.212 37.826 38.000 0.063 0.000 1.267 10 I HN 0.495 nan 8.210 nan 0.000 0.496 11 R N 2.841 123.466 120.500 0.209 0.000 2.521 11 R HA 0.354 4.695 4.340 0.000 0.000 0.289 11 R C 0.135 176.532 176.300 0.162 0.000 0.936 11 R CA -0.038 56.184 56.100 0.204 0.000 1.089 11 R CB 0.904 31.366 30.300 0.269 0.000 1.348 11 R HN 0.710 nan 8.270 nan 0.000 0.536 12 E N -0.594 119.696 120.200 0.150 0.000 2.407 12 E HA 0.716 5.066 4.350 0.000 0.000 0.279 12 E C -1.848 174.816 176.600 0.107 0.000 1.012 12 E CA -0.799 55.670 56.400 0.114 0.000 0.800 12 E CB 2.370 32.136 29.700 0.110 0.000 1.276 12 E HN 0.095 nan 8.360 nan 0.000 0.452 13 A N 0.930 123.798 122.820 0.080 0.000 2.606 13 A HA 0.835 5.155 4.320 0.000 0.000 0.293 13 A C -1.250 176.368 177.584 0.057 0.000 1.082 13 A CA -0.043 52.038 52.037 0.072 0.000 0.685 13 A CB 1.882 20.918 19.000 0.060 0.000 1.284 13 A HN 0.543 nan 8.150 nan 0.000 0.408 14 S N -0.147 115.585 115.700 0.054 0.000 2.636 14 S HA 0.446 4.916 4.470 0.000 0.000 0.268 14 S C 0.045 174.670 174.600 0.041 0.000 1.159 14 S CA -0.263 57.964 58.200 0.044 0.000 0.815 14 S CB 0.873 64.101 63.200 0.047 0.000 1.130 14 S HN 0.647 nan 8.310 nan 0.000 0.471 15 K N 0.353 120.773 120.400 0.034 0.000 2.280 15 K HA -0.009 4.312 4.320 0.000 0.000 0.202 15 K C 0.107 176.730 176.600 0.037 0.000 1.047 15 K CA 1.394 57.700 56.287 0.031 0.000 0.942 15 K CB -0.349 32.166 32.500 0.025 0.000 0.739 15 K HN 0.572 nan 8.250 nan 0.000 0.457 16 D N -0.699 119.726 120.400 0.041 0.000 2.479 16 D HA 0.144 4.784 4.640 0.000 0.000 0.221 16 D C -0.221 176.112 176.300 0.054 0.000 1.104 16 D CA 0.120 54.146 54.000 0.043 0.000 0.849 16 D CB 0.619 41.440 40.800 0.035 0.000 1.072 16 D HN 0.053 nan 8.370 nan 0.000 0.502 17 N N -0.639 118.099 118.700 0.063 0.000 2.859 17 N HA 0.346 5.086 4.740 0.000 0.000 0.250 17 N C -1.690 173.880 175.510 0.099 0.000 1.341 17 N CA -0.359 52.740 53.050 0.081 0.000 0.881 17 N CB 2.973 41.502 38.487 0.069 0.000 1.516 17 N HN -0.342 nan 8.380 nan 0.000 0.503 18 V N 1.237 121.236 119.914 0.141 0.000 2.674 18 V HA 0.129 4.249 4.120 0.000 0.000 0.279 18 V C -1.159 175.101 176.094 0.277 0.000 1.051 18 V CA -0.725 61.692 62.300 0.194 0.000 0.912 18 V CB 1.760 33.741 31.823 0.263 0.000 1.044 18 V HN 0.623 nan 8.190 nan 0.000 0.464 19 D N 4.965 125.510 120.400 0.240 0.000 2.225 19 D HA 0.611 5.251 4.640 0.000 0.000 0.248 19 D C -0.466 176.085 176.300 0.418 0.000 1.096 19 D CA 0.044 54.181 54.000 0.229 0.000 0.863 19 D CB 1.280 42.157 40.800 0.129 0.000 1.156 19 D HN 0.343 nan 8.370 nan 0.000 0.450 20 F N 0.986 120.962 119.950 0.043 0.000 2.849 20 F HA 0.672 5.199 4.527 0.000 0.000 0.341 20 F C -0.987 174.834 175.800 0.035 0.000 1.185 20 F CA -1.270 56.759 58.000 0.049 0.000 1.007 20 F CB 1.177 40.196 39.000 0.032 0.000 1.454 20 F HN 0.055 nan 8.300 nan 0.000 0.518 21 I N 2.377 123.229 120.570 0.469 0.000 2.478 21 I HA 0.341 4.511 4.170 0.000 0.000 0.287 21 I C -0.925 175.331 176.117 0.232 0.000 1.042 21 I CA -0.433 60.970 61.300 0.171 0.000 1.067 21 I CB 1.918 39.984 38.000 0.109 0.000 1.233 21 I HN 0.432 nan 8.210 nan 0.000 0.431 22 L N 5.265 126.600 121.223 0.187 0.000 2.399 22 L HA 0.698 5.039 4.340 0.000 0.000 0.265 22 L C -0.178 176.748 176.870 0.094 0.000 1.089 22 L CA -0.326 54.639 54.840 0.207 0.000 0.802 22 L CB 1.559 43.776 42.059 0.263 0.000 1.180 22 L HN 0.660 nan 8.230 nan 0.000 0.454 23 S N -0.199 115.548 115.700 0.078 0.000 2.558 23 S HA 0.209 4.679 4.470 0.000 0.000 0.277 23 S C -0.578 174.037 174.600 0.026 0.000 1.143 23 S CA -1.035 57.165 58.200 -0.001 0.000 0.865 23 S CB 1.289 64.492 63.200 0.004 0.000 1.102 23 S HN 0.715 nan 8.310 nan 0.000 0.454 24 N N -0.069 118.631 118.700 -0.001 0.000 2.669 24 N HA -0.163 4.577 4.740 0.000 0.000 0.266 24 N C -0.578 174.964 175.510 0.052 0.000 1.024 24 N CA 1.072 54.132 53.050 0.016 0.000 0.766 24 N CB -1.303 37.194 38.487 0.017 0.000 0.898 24 N HN 1.189 nan 8.380 nan 0.000 0.548 25 V N -1.798 118.174 119.914 0.095 0.000 3.048 25 V HA 0.479 4.599 4.120 0.000 0.000 0.303 25 V C -0.288 175.922 176.094 0.194 0.000 1.214 25 V CA -1.275 61.106 62.300 0.136 0.000 0.984 25 V CB 2.029 33.949 31.823 0.162 0.000 1.054 25 V HN 0.204 nan 8.190 nan 0.000 0.430 26 D N 1.788 122.267 120.400 0.131 0.000 2.372 26 D HA 0.327 4.967 4.640 0.000 0.000 0.243 26 D C 1.001 177.396 176.300 0.159 0.000 1.121 26 D CA -0.567 53.512 54.000 0.132 0.000 0.898 26 D CB 0.961 41.800 40.800 0.065 0.000 1.202 26 D HN 0.517 nan 8.370 nan 0.000 0.428 27 L N 2.263 123.624 121.223 0.229 0.000 2.010 27 L HA -0.298 4.042 4.340 0.000 0.000 0.219 27 L C 2.075 178.930 176.870 -0.025 0.000 1.077 27 L CA 2.384 57.296 54.840 0.119 0.000 0.773 27 L CB -0.976 41.165 42.059 0.137 0.000 0.892 27 L HN 0.611 nan 8.230 nan 0.000 0.436 28 A N -0.995 121.834 122.820 0.014 0.000 1.978 28 A HA -0.285 4.035 4.320 0.000 0.000 0.220 28 A C 2.373 179.942 177.584 -0.026 0.000 1.170 28 A CA 2.291 54.323 52.037 -0.009 0.000 0.636 28 A CB -0.727 18.275 19.000 0.003 0.000 0.810 28 A HN 0.689 nan 8.150 nan 0.000 0.448 29 M N -0.529 119.054 119.600 -0.028 0.000 2.236 29 M HA 0.113 4.593 4.480 0.000 0.000 0.266 29 M C 2.132 178.400 176.300 -0.053 0.000 1.070 29 M CA 1.573 56.859 55.300 -0.022 0.000 1.137 29 M CB -0.257 32.342 32.600 -0.002 0.000 1.378 29 M HN 0.303 nan 8.290 nan 0.000 0.426 30 A N 1.235 123.958 122.820 -0.162 0.000 1.884 30 A HA -0.288 4.032 4.320 0.000 0.000 0.219 30 A C 1.950 179.529 177.584 -0.009 0.000 1.197 30 A CA 2.539 54.412 52.037 -0.274 0.000 0.637 30 A CB -1.487 16.922 19.000 -0.986 0.000 0.827 30 A HN 0.742 nan 8.150 nan 0.000 0.450 31 N N -0.526 118.173 118.700 -0.002 0.000 2.142 31 N HA -0.096 4.644 4.740 0.000 0.000 0.186 31 N C 1.793 177.298 175.510 -0.009 0.000 1.023 31 N CA 1.712 54.762 53.050 0.000 0.000 0.852 31 N CB -0.271 38.153 38.487 -0.104 0.000 0.998 31 N HN 0.302 nan 8.380 nan 0.000 0.424 32 S N -0.150 115.544 115.700 -0.011 0.000 2.420 32 S HA -0.121 4.349 4.470 0.000 0.000 0.237 32 S C 1.627 176.239 174.600 0.021 0.000 1.023 32 S CA 1.020 59.220 58.200 -0.000 0.000 0.991 32 S CB -0.364 62.836 63.200 -0.000 0.000 0.792 32 S HN 0.461 nan 8.310 nan 0.000 0.488 33 L N 1.632 122.879 121.223 0.040 0.000 2.068 33 L HA 0.165 4.505 4.340 0.000 0.000 0.204 33 L C 2.166 179.086 176.870 0.083 0.000 1.076 33 L CA 1.538 56.417 54.840 0.065 0.000 0.753 33 L CB -0.701 41.404 42.059 0.077 0.000 0.910 33 L HN 0.037 nan 8.230 nan 0.000 0.439 34 R N -0.141 120.420 120.500 0.102 0.000 2.159 34 R HA -0.271 4.069 4.340 0.000 0.000 0.249 34 R C 2.430 178.761 176.300 0.053 0.000 1.136 34 R CA 2.674 58.834 56.100 0.100 0.000 0.951 34 R CB -0.258 30.114 30.300 0.120 0.000 0.876 34 R HN 0.455 nan 8.270 nan 0.000 0.440 35 R N -0.740 119.776 120.500 0.026 0.000 2.090 35 R HA -0.037 4.304 4.340 0.000 0.000 0.228 35 R C 2.318 178.634 176.300 0.027 0.000 1.110 35 R CA 1.205 57.312 56.100 0.012 0.000 0.973 35 R CB -0.178 30.118 30.300 -0.006 0.000 0.869 35 R HN 0.107 nan 8.270 nan 0.000 0.440 36 V N 1.497 121.432 119.914 0.034 0.000 2.427 36 V HA -0.240 3.881 4.120 0.000 0.000 0.248 36 V C 2.299 178.424 176.094 0.052 0.000 1.051 36 V CA 1.671 63.994 62.300 0.039 0.000 1.048 36 V CB -0.346 31.500 31.823 0.038 0.000 0.666 36 V HN 0.318 nan 8.190 nan 0.000 0.456 37 M N -0.907 118.731 119.600 0.063 0.000 2.086 37 M HA -0.176 4.304 4.480 0.000 0.000 0.261 37 M C 2.225 178.566 176.300 0.068 0.000 1.067 37 M CA 2.067 57.411 55.300 0.073 0.000 1.116 37 M CB -0.566 32.090 32.600 0.093 0.000 1.348 37 M HN 0.242 nan 8.290 nan 0.000 0.407 38 I N 0.168 120.773 120.570 0.059 0.000 2.163 38 I HA -0.292 3.879 4.170 0.000 0.000 0.243 38 I C 2.514 178.665 176.117 0.056 0.000 1.085 38 I CA 1.710 63.041 61.300 0.053 0.000 1.347 38 I CB -0.268 37.754 38.000 0.037 0.000 1.044 38 I HN 0.289 nan 8.210 nan 0.000 0.408 39 A N -0.614 122.235 122.820 0.049 0.000 2.055 39 A HA 0.077 4.397 4.320 0.000 0.000 0.205 39 A C 1.682 179.303 177.584 0.061 0.000 1.235 39 A CA 0.190 52.260 52.037 0.055 0.000 0.822 39 A CB -0.034 18.988 19.000 0.036 0.000 0.903 39 A HN 0.392 nan 8.150 nan 0.000 0.473 40 E N -0.341 119.889 120.200 0.051 0.000 2.499 40 E HA 0.319 4.669 4.350 0.000 0.000 0.199 40 E C -0.748 175.887 176.600 0.057 0.000 1.016 40 E CA -0.220 56.209 56.400 0.048 0.000 0.933 40 E CB 0.470 30.187 29.700 0.029 0.000 1.050 40 E HN 0.494 nan 8.360 nan 0.000 0.462 41 I N 2.808 123.418 120.570 0.068 0.000 2.325 41 I HA 0.191 4.361 4.170 0.000 0.000 0.291 41 I C -2.256 173.903 176.117 0.071 0.000 1.019 41 I CA -2.517 58.821 61.300 0.064 0.000 1.302 41 I CB 1.075 39.113 38.000 0.064 0.000 1.401 41 I HN -0.239 nan 8.210 nan 0.000 0.485 42 P HA 0.082 nan 4.420 nan 0.000 0.267 42 P C -0.439 176.892 177.300 0.051 0.000 1.201 42 P CA 0.267 63.386 63.100 0.031 0.000 0.775 42 P CB 0.681 32.375 31.700 -0.011 0.000 0.854 43 T N 0.820 115.427 114.554 0.087 0.000 2.693 43 T HA 0.501 4.851 4.350 0.000 0.000 0.304 43 T C -1.875 172.958 174.700 0.221 0.000 1.471 43 T CA -0.479 61.703 62.100 0.138 0.000 0.993 43 T CB 0.375 69.357 68.868 0.191 0.000 1.554 43 T HN 0.156 nan 8.240 nan 0.000 0.496 44 L N 1.707 123.046 121.223 0.194 0.000 2.329 44 L HA 0.939 5.279 4.340 0.000 0.000 0.279 44 L C -0.839 176.107 176.870 0.126 0.000 1.014 44 L CA -0.014 54.925 54.840 0.165 0.000 0.814 44 L CB 1.215 43.306 42.059 0.053 0.000 1.257 44 L HN 0.875 nan 8.230 nan 0.000 0.424 45 A N 4.595 127.469 122.820 0.090 0.000 2.599 45 A HA 0.506 4.826 4.320 0.000 0.000 0.294 45 A C -1.126 176.345 177.584 -0.189 0.000 1.055 45 A CA -0.645 51.282 52.037 -0.184 0.000 0.683 45 A CB 0.537 19.151 19.000 -0.643 0.000 1.278 45 A HN 0.618 nan 8.150 nan 0.000 0.412 46 I N 1.306 121.754 120.570 -0.203 0.000 2.668 46 I HA 0.042 4.212 4.170 0.000 0.000 0.285 46 I C 0.559 176.555 176.117 -0.202 0.000 1.168 46 I CA 1.036 62.245 61.300 -0.152 0.000 1.424 46 I CB 0.620 38.540 38.000 -0.132 0.000 1.377 46 I HN 0.796 nan 8.210 nan 0.000 0.560 47 D N 3.775 124.113 120.400 -0.104 0.000 2.582 47 D HA 0.140 4.780 4.640 0.000 0.000 0.246 47 D C -0.353 175.928 176.300 -0.031 0.000 1.334 47 D CA -0.009 53.947 54.000 -0.074 0.000 0.805 47 D CB 0.590 41.442 40.800 0.087 0.000 1.087 47 D HN 0.358 nan 8.370 nan 0.000 0.499 48 S N -0.436 115.233 115.700 -0.053 0.000 2.533 48 S HA 0.710 5.180 4.470 0.000 0.000 0.271 48 S C -1.742 172.826 174.600 -0.054 0.000 1.143 48 S CA -0.507 57.666 58.200 -0.046 0.000 0.891 48 S CB 1.415 64.579 63.200 -0.059 0.000 1.105 48 S HN -0.098 nan 8.310 nan 0.000 0.468 49 V N 3.270 123.164 119.914 -0.034 0.000 2.888 49 V HA 0.612 4.732 4.120 0.000 0.000 0.309 49 V C -1.410 174.677 176.094 -0.012 0.000 1.114 49 V CA -0.766 61.517 62.300 -0.028 0.000 0.940 49 V CB 2.223 34.034 31.823 -0.020 0.000 1.021 49 V HN 0.906 nan 8.190 nan 0.000 0.426 50 E N 2.239 122.436 120.200 -0.005 0.000 2.224 50 E HA 0.627 4.977 4.350 0.000 0.000 0.265 50 E C -1.163 175.443 176.600 0.010 0.000 0.878 50 E CA -0.492 55.912 56.400 0.007 0.000 0.759 50 E CB 2.425 32.132 29.700 0.011 0.000 1.164 50 E HN 0.370 nan 8.360 nan 0.000 0.414 51 V N 3.472 123.395 119.914 0.014 0.000 2.328 51 V HA 0.115 4.235 4.120 0.000 0.000 0.278 51 V C 1.105 177.210 176.094 0.019 0.000 1.021 51 V CA -0.176 62.133 62.300 0.016 0.000 0.838 51 V CB 1.349 33.182 31.823 0.017 0.000 0.999 51 V HN 0.831 nan 8.190 nan 0.000 0.447 52 E N 3.680 123.893 120.200 0.022 0.000 2.086 52 E HA 0.009 4.359 4.350 0.000 0.000 0.190 52 E C 0.175 176.791 176.600 0.026 0.000 0.975 52 E CA 0.871 57.286 56.400 0.024 0.000 0.813 52 E CB 0.504 30.220 29.700 0.027 0.000 0.768 52 E HN 0.656 nan 8.360 nan 0.000 0.457 53 T N 0.165 114.736 114.554 0.028 0.000 2.982 53 T HA 0.330 4.680 4.350 0.000 0.000 0.321 53 T C -1.622 173.090 174.700 0.020 0.000 1.229 53 T CA -0.842 61.276 62.100 0.029 0.000 1.044 53 T CB 1.558 70.454 68.868 0.046 0.000 1.184 53 T HN 0.109 nan 8.240 nan 0.000 0.477 54 N N 0.805 119.510 118.700 0.009 0.000 2.655 54 N HA 0.281 5.021 4.740 0.000 0.000 0.277 54 N C -0.310 175.188 175.510 -0.020 0.000 1.177 54 N CA -0.425 52.621 53.050 -0.007 0.000 0.882 54 N CB 1.359 39.844 38.487 -0.003 0.000 1.481 54 N HN 0.427 nan 8.380 nan 0.000 0.547 55 T N 0.728 115.260 114.554 -0.037 0.000 3.054 55 T HA 0.162 4.512 4.350 0.000 0.000 0.255 55 T C 0.621 175.273 174.700 -0.079 0.000 1.035 55 T CA 0.154 62.221 62.100 -0.054 0.000 0.941 55 T CB 0.022 68.849 68.868 -0.069 0.000 1.026 55 T HN 0.465 nan 8.240 nan 0.000 0.533 56 T N 1.160 115.668 114.554 -0.076 0.000 2.649 56 T HA 0.058 4.408 4.350 0.000 0.000 0.337 56 T C 1.345 175.992 174.700 -0.089 0.000 1.070 56 T CA 0.145 62.194 62.100 -0.085 0.000 1.052 56 T CB 0.716 69.543 68.868 -0.069 0.000 0.994 56 T HN -0.086 nan 8.240 nan 0.000 0.544 57 V N 1.529 121.380 119.914 -0.105 0.000 3.647 57 V HA 0.312 4.432 4.120 0.000 0.000 0.279 57 V C 0.126 176.117 176.094 -0.172 0.000 1.314 57 V CA 0.507 62.735 62.300 -0.119 0.000 1.125 57 V CB -0.395 31.360 31.823 -0.113 0.000 0.907 57 V HN 0.447 nan 8.190 nan 0.000 0.434 58 L N 0.835 121.947 121.223 -0.185 0.000 2.317 58 L HA 0.708 5.048 4.340 0.000 0.000 0.281 58 L C 0.505 177.292 176.870 -0.138 0.000 1.024 58 L CA -0.486 54.191 54.840 -0.271 0.000 0.810 58 L CB 1.468 43.378 42.059 -0.248 0.000 1.240 58 L HN 0.121 nan 8.230 nan 0.000 0.427 59 A N 1.526 124.272 122.820 -0.123 0.000 2.425 59 A HA 0.089 4.409 4.320 0.000 0.000 0.242 59 A C 0.723 178.349 177.584 0.069 0.000 1.077 59 A CA -0.291 51.738 52.037 -0.014 0.000 0.781 59 A CB 0.173 19.178 19.000 0.008 0.000 1.020 59 A HN 0.863 nan 8.150 nan 0.000 0.494 60 D N 0.775 121.207 120.400 0.052 0.000 2.084 60 D HA -0.190 4.450 4.640 0.000 0.000 0.194 60 D C 1.927 178.278 176.300 0.085 0.000 0.990 60 D CA 1.773 55.806 54.000 0.056 0.000 0.826 60 D CB -0.297 40.525 40.800 0.036 0.000 0.971 60 D HN 0.858 nan 8.370 nan 0.000 0.453 61 E N 0.748 120.998 120.200 0.085 0.000 2.160 61 E HA -0.219 4.131 4.350 0.000 0.000 0.195 61 E C 2.192 178.881 176.600 0.150 0.000 0.991 61 E CA 0.686 57.140 56.400 0.090 0.000 0.810 61 E CB -0.883 28.849 29.700 0.053 0.000 0.742 61 E HN 0.402 nan 8.360 nan 0.000 0.466 62 F N 1.437 121.402 119.950 0.026 0.000 2.084 62 F HA -0.098 4.429 4.527 0.000 0.000 0.296 62 F C 2.408 178.250 175.800 0.069 0.000 1.111 62 F CA 1.409 59.439 58.000 0.050 0.000 1.224 62 F CB -0.057 38.957 39.000 0.024 0.000 0.991 62 F HN -0.126 nan 8.300 nan 0.000 0.471 63 I N 0.468 121.217 120.570 0.298 0.000 2.226 63 I HA -0.320 3.850 4.170 0.000 0.000 0.245 63 I C 2.662 178.827 176.117 0.079 0.000 1.100 63 I CA 1.199 62.607 61.300 0.179 0.000 1.374 63 I CB -0.771 37.297 38.000 0.114 0.000 1.057 63 I HN 0.263 nan 8.210 nan 0.000 0.413 64 A N -0.355 122.511 122.820 0.077 0.000 1.972 64 A HA -0.288 4.032 4.320 0.000 0.000 0.219 64 A C 2.309 179.910 177.584 0.028 0.000 1.169 64 A CA 1.784 53.840 52.037 0.033 0.000 0.635 64 A CB -1.053 17.969 19.000 0.037 0.000 0.810 64 A HN 0.590 nan 8.150 nan 0.000 0.446 65 H N -0.575 118.456 119.070 -0.065 0.000 2.363 65 H HA -0.011 4.545 4.556 0.000 0.000 0.301 65 H C 2.328 177.583 175.328 -0.121 0.000 1.074 65 H CA 1.400 57.386 56.048 -0.103 0.000 1.354 65 H CB 0.030 29.719 29.762 -0.122 0.000 1.397 65 H HN 0.455 nan 8.280 nan 0.000 0.516 66 R N 0.233 120.596 120.500 -0.227 0.000 2.073 66 R HA -0.089 4.251 4.340 0.000 0.000 0.234 66 R C 2.824 179.000 176.300 -0.207 0.000 1.134 66 R CA 1.262 57.191 56.100 -0.285 0.000 0.952 66 R CB -0.209 30.005 30.300 -0.143 0.000 0.850 66 R HN 0.278 nan 8.270 nan 0.000 0.433 67 L N -0.375 120.775 121.223 -0.122 0.000 2.051 67 L HA -0.218 4.122 4.340 0.000 0.000 0.214 67 L C 2.461 179.233 176.870 -0.163 0.000 1.076 67 L CA 1.652 56.427 54.840 -0.108 0.000 0.758 67 L CB -0.760 41.259 42.059 -0.067 0.000 0.890 67 L HN 0.419 nan 8.230 nan 0.000 0.433 68 G N -0.761 107.911 108.800 -0.214 0.000 2.572 68 G HA2 -0.065 3.895 3.960 0.000 0.000 0.216 68 G HA3 -0.065 3.895 3.960 0.000 0.000 0.216 68 G C 1.518 176.237 174.900 -0.302 0.000 1.133 68 G CA 0.079 45.002 45.100 -0.295 0.000 0.791 68 G HN 0.273 nan 8.290 nan 0.000 0.538 69 L N 1.030 122.083 121.223 -0.284 0.000 2.492 69 L HA 0.199 4.539 4.340 0.000 0.000 0.223 69 L C 0.328 177.102 176.870 -0.159 0.000 1.132 69 L CA -0.245 54.453 54.840 -0.236 0.000 0.850 69 L CB -0.091 41.802 42.059 -0.276 0.000 0.966 69 L HN 0.073 nan 8.230 nan 0.000 0.454 70 I N 2.015 122.504 120.570 -0.136 0.000 2.452 70 I HA 0.151 4.321 4.170 0.000 0.000 0.287 70 I C -2.057 174.017 176.117 -0.072 0.000 1.079 70 I CA -2.434 58.818 61.300 -0.080 0.000 1.387 70 I CB -0.148 37.817 38.000 -0.058 0.000 1.404 70 I HN -0.177 nan 8.210 nan 0.000 0.522 71 P HA 0.355 nan 4.420 nan 0.000 0.276 71 P C -0.708 176.587 177.300 -0.008 0.000 1.235 71 P CA -0.156 62.927 63.100 -0.028 0.000 0.772 71 P CB 0.892 32.587 31.700 -0.009 0.000 0.871 72 L N 1.924 123.145 121.223 -0.004 0.000 2.362 72 L HA 0.391 4.731 4.340 0.000 0.000 0.271 72 L C 0.499 177.382 176.870 0.022 0.000 1.002 72 L CA -1.367 53.477 54.840 0.005 0.000 0.818 72 L CB 1.949 43.999 42.059 -0.015 0.000 1.298 72 L HN 0.263 nan 8.230 nan 0.000 0.420 73 Q N 0.869 120.692 119.800 0.039 0.000 2.310 73 Q HA -0.015 4.325 4.340 0.000 0.000 0.315 73 Q C -0.022 175.991 176.000 0.022 0.000 1.081 73 Q CA 0.852 56.684 55.803 0.049 0.000 0.981 73 Q CB 0.658 29.463 28.738 0.112 0.000 1.184 73 Q HN 0.643 nan 8.270 nan 0.000 0.389 74 S N 3.044 118.762 115.700 0.030 0.000 2.911 74 S HA 0.031 4.501 4.470 0.000 0.000 0.261 74 S C 0.634 175.245 174.600 0.018 0.000 1.021 74 S CA 0.114 58.327 58.200 0.022 0.000 1.222 74 S CB -0.005 63.217 63.200 0.037 0.000 1.171 74 S HN 0.793 nan 8.310 nan 0.000 0.669 75 M N 2.314 121.929 119.600 0.025 0.000 2.213 75 M HA 0.001 4.481 4.480 0.000 0.000 0.263 75 M C -0.164 176.143 176.300 0.012 0.000 1.062 75 M CA 1.808 57.121 55.300 0.022 0.000 1.105 75 M CB -0.182 32.436 32.600 0.031 0.000 1.385 75 M HN -0.136 nan 8.290 nan 0.000 0.417 76 D N 0.382 120.786 120.400 0.006 0.000 3.060 76 D HA 0.120 4.760 4.640 0.000 0.000 0.245 76 D C 1.000 177.287 176.300 -0.023 0.000 1.274 76 D CA 0.209 54.205 54.000 -0.006 0.000 0.864 76 D CB -0.352 40.447 40.800 -0.003 0.000 1.073 76 D HN 0.473 nan 8.370 nan 0.000 0.473 77 I N -0.076 120.478 120.570 -0.027 0.000 3.603 77 I HA -0.051 4.119 4.170 0.000 0.000 0.297 77 I C 1.345 177.415 176.117 -0.079 0.000 1.269 77 I CA 0.401 61.669 61.300 -0.053 0.000 1.361 77 I CB 0.389 38.361 38.000 -0.048 0.000 1.063 77 I HN -0.165 nan 8.210 nan 0.000 0.448 78 E N 0.225 120.394 120.200 -0.051 0.000 2.515 78 E HA -0.174 4.176 4.350 0.000 0.000 0.201 78 E C 1.309 177.878 176.600 -0.052 0.000 1.071 78 E CA 0.477 56.843 56.400 -0.055 0.000 0.880 78 E CB 0.012 29.695 29.700 -0.028 0.000 0.828 78 E HN 0.583 nan 8.360 nan 0.000 0.540 79 Q N 0.127 119.899 119.800 -0.046 0.000 2.219 79 Q HA 0.173 4.513 4.340 0.000 0.000 0.209 79 Q C -0.660 175.314 176.000 -0.043 0.000 0.854 79 Q CA -0.298 55.485 55.803 -0.033 0.000 0.960 79 Q CB 0.655 29.382 28.738 -0.019 0.000 1.116 79 Q HN 0.100 nan 8.270 nan 0.000 0.500 80 L N 1.070 122.249 121.223 -0.074 0.000 2.307 80 L HA 0.336 4.676 4.340 0.000 0.000 0.284 80 L C -0.536 176.252 176.870 -0.137 0.000 1.023 80 L CA -0.298 54.489 54.840 -0.088 0.000 0.810 80 L CB 1.241 43.247 42.059 -0.089 0.000 1.231 80 L HN -0.141 nan 8.230 nan 0.000 0.423 81 E N 3.375 123.522 120.200 -0.090 0.000 2.266 81 E HA 0.138 4.488 4.350 0.000 0.000 0.277 81 E C -1.116 175.408 176.600 -0.127 0.000 1.018 81 E CA -0.384 55.967 56.400 -0.083 0.000 0.840 81 E CB 0.782 30.477 29.700 -0.009 0.000 1.082 81 E HN 0.459 nan 8.360 nan 0.000 0.395 82 Y N 1.157 121.429 120.300 -0.046 0.000 2.805 82 Y HA -0.144 4.406 4.550 0.000 0.000 0.331 82 Y C 1.964 177.827 175.900 -0.061 0.000 1.241 82 Y CA 0.524 58.584 58.100 -0.066 0.000 1.546 82 Y CB 0.362 38.767 38.460 -0.092 0.000 1.248 82 Y HN 0.501 nan 8.280 nan 0.000 0.559 83 S N 2.683 118.457 115.700 0.124 0.000 2.462 83 S HA -0.221 4.249 4.470 0.000 0.000 0.243 83 S C 1.995 176.611 174.600 0.026 0.000 1.003 83 S CA 1.768 60.009 58.200 0.069 0.000 0.970 83 S CB -0.163 63.087 63.200 0.083 0.000 0.762 83 S HN 0.774 nan 8.310 nan 0.000 0.510 84 R N -0.735 119.780 120.500 0.025 0.000 2.312 84 R HA 0.198 4.538 4.340 0.000 0.000 0.205 84 R C 0.406 176.651 176.300 -0.091 0.000 0.904 84 R CA 0.642 56.717 56.100 -0.041 0.000 1.052 84 R CB -0.178 30.084 30.300 -0.063 0.000 1.014 84 R HN 0.194 nan 8.270 nan 0.000 0.503 85 D N 1.284 121.645 120.400 -0.066 0.000 2.354 85 D HA 0.009 4.649 4.640 0.000 0.000 0.209 85 D C 0.551 176.688 176.300 -0.270 0.000 1.015 85 D CA 0.198 54.113 54.000 -0.142 0.000 0.867 85 D CB 0.362 41.157 40.800 -0.008 0.000 0.933 85 D HN 0.300 nan 8.370 nan 0.000 0.520 86 C N -0.170 119.015 119.300 -0.191 0.000 2.463 86 C HA 0.365 4.825 4.460 0.000 0.000 0.380 86 C C 1.376 176.206 174.990 -0.267 0.000 1.264 86 C CA -0.737 58.190 59.018 -0.151 0.000 2.161 86 C CB -0.598 27.147 27.740 0.009 0.000 2.515 86 C HN 0.116 nan 8.230 nan 0.000 0.565 87 F N 2.800 122.757 119.950 0.012 0.000 2.804 87 F HA 0.144 4.671 4.527 0.000 0.000 0.303 87 F C 2.043 177.843 175.800 -0.001 0.000 1.154 87 F CA -0.009 57.994 58.000 0.006 0.000 1.401 87 F CB -0.889 38.113 39.000 0.003 0.000 1.106 87 F HN 0.902 nan 8.300 nan 0.000 0.568 88 C N -0.131 119.216 119.300 0.077 0.000 2.705 88 C HA 0.218 4.678 4.460 0.000 0.000 0.348 88 C C 0.649 175.647 174.990 0.015 0.000 1.386 88 C CA -0.975 58.067 59.018 0.040 0.000 2.361 88 C CB 0.412 28.159 27.740 0.011 0.000 2.486 88 C HN 0.504 nan 8.230 nan 0.000 0.728 89 E N 1.046 121.242 120.200 -0.006 0.000 2.227 89 E HA 0.244 4.594 4.350 0.000 0.000 0.282 89 E C 0.455 177.040 176.600 -0.024 0.000 1.015 89 E CA 0.130 56.525 56.400 -0.007 0.000 0.823 89 E CB 0.637 30.328 29.700 -0.015 0.000 1.081 89 E HN 0.883 nan 8.360 nan 0.000 0.396 90 D N 1.280 121.680 120.400 -0.001 0.000 4.471 90 D HA -0.285 4.355 4.640 0.000 0.000 0.191 90 D C -0.425 175.911 176.300 0.061 0.000 0.625 90 D CA 2.446 56.460 54.000 0.024 0.000 1.190 90 D CB -0.861 39.955 40.800 0.027 0.000 0.677 90 D HN 0.814 nan 8.370 nan 0.000 0.467 91 H N 0.064 119.145 119.070 0.018 0.000 2.949 91 H HA 0.697 5.253 4.556 0.000 0.000 0.356 91 H C 0.362 175.701 175.328 0.018 0.000 1.212 91 H CA -0.076 55.983 56.048 0.018 0.000 1.136 91 H CB 1.418 31.192 29.762 0.020 0.000 1.869 91 H HN 0.934 nan 8.280 nan 0.000 0.556 92 C N -0.837 118.467 119.300 0.007 0.000 3.271 92 C HA 0.259 4.719 4.460 0.000 0.000 0.362 92 C C 0.486 175.517 174.990 0.068 0.000 1.567 92 C CA -0.465 58.544 59.018 -0.015 0.000 1.144 92 C CB 0.787 28.510 27.740 -0.028 0.000 1.807 92 C HN 0.890 nan 8.230 nan 0.000 0.423 93 D N 0.035 120.459 120.400 0.040 0.000 2.363 93 D HA 0.053 4.693 4.640 0.000 0.000 0.220 93 D C 1.336 177.654 176.300 0.030 0.000 0.994 93 D CA 0.915 54.939 54.000 0.040 0.000 0.890 93 D CB 0.144 40.960 40.800 0.026 0.000 0.906 93 D HN 0.503 nan 8.370 nan 0.000 0.530 94 K N -0.616 119.802 120.400 0.030 0.000 2.361 94 K HA 0.054 4.374 4.320 0.000 0.000 0.194 94 K C 1.550 178.159 176.600 0.015 0.000 1.032 94 K CA 0.173 56.473 56.287 0.021 0.000 1.048 94 K CB 0.616 33.133 32.500 0.029 0.000 0.842 94 K HN 0.144 nan 8.250 nan 0.000 0.526 95 C N -1.092 118.229 119.300 0.035 0.000 3.386 95 C HA 0.459 4.919 4.460 0.000 0.000 0.279 95 C C 0.082 175.106 174.990 0.057 0.000 1.508 95 C CA -0.601 58.438 59.018 0.036 0.000 1.801 95 C CB -0.850 26.918 27.740 0.047 0.000 2.798 95 C HN 0.130 nan 8.230 nan 0.000 0.605 96 S N -0.279 115.457 115.700 0.060 0.000 2.579 96 S HA 0.580 5.050 4.470 0.000 0.000 0.290 96 S C -1.176 173.447 174.600 0.038 0.000 1.123 96 S CA -0.318 57.919 58.200 0.062 0.000 0.894 96 S CB 0.734 64.017 63.200 0.138 0.000 1.095 96 S HN 0.483 nan 8.310 nan 0.000 0.450 97 V N 2.730 122.647 119.914 0.004 0.000 2.732 97 V HA 0.536 4.656 4.120 0.000 0.000 0.297 97 V C 0.096 176.177 176.094 -0.021 0.000 1.060 97 V CA -0.495 61.798 62.300 -0.013 0.000 1.038 97 V CB 1.421 33.221 31.823 -0.039 0.000 1.003 97 V HN 0.813 nan 8.190 nan 0.000 0.481 98 V N 5.483 125.390 119.914 -0.011 0.000 2.459 98 V HA 0.542 4.662 4.120 0.000 0.000 0.295 98 V C -0.310 175.772 176.094 -0.020 0.000 1.029 98 V CA -0.534 61.750 62.300 -0.028 0.000 0.874 98 V CB 1.427 33.253 31.823 0.005 0.000 0.985 98 V HN 0.596 nan 8.190 nan 0.000 0.438 99 L N 3.205 124.413 121.223 -0.026 0.000 2.319 99 L HA 0.812 5.153 4.340 0.000 0.000 0.267 99 L C 0.224 177.091 176.870 -0.004 0.000 1.011 99 L CA -0.073 54.760 54.840 -0.013 0.000 0.818 99 L CB 2.231 44.281 42.059 -0.015 0.000 1.316 99 L HN 0.626 nan 8.230 nan 0.000 0.432 100 T N 1.745 116.304 114.554 0.009 0.000 2.876 100 T HA 0.681 5.031 4.350 0.000 0.000 0.289 100 T C -1.518 173.195 174.700 0.020 0.000 1.014 100 T CA -0.338 61.771 62.100 0.015 0.000 0.986 100 T CB 1.775 70.655 68.868 0.020 0.000 1.021 100 T HN 0.312 nan 8.240 nan 0.000 0.458 101 L N 3.988 125.224 121.223 0.021 0.000 2.372 101 L HA 0.524 4.864 4.340 0.000 0.000 0.274 101 L C -1.027 175.865 176.870 0.037 0.000 0.988 101 L CA -0.114 54.743 54.840 0.027 0.000 0.833 101 L CB 1.213 43.283 42.059 0.019 0.000 1.236 101 L HN 0.642 nan 8.230 nan 0.000 0.410 102 Q N 4.484 124.313 119.800 0.048 0.000 2.389 102 Q HA 0.954 5.294 4.340 0.000 0.000 0.277 102 Q C -1.457 174.593 176.000 0.082 0.000 1.082 102 Q CA -1.183 54.659 55.803 0.065 0.000 0.810 102 Q CB 2.710 31.487 28.738 0.065 0.000 1.374 102 Q HN 0.716 nan 8.270 nan 0.000 0.422 103 A N 1.646 124.531 122.820 0.109 0.000 2.555 103 A HA 0.752 5.073 4.320 0.000 0.000 0.297 103 A C -2.183 175.508 177.584 0.178 0.000 1.060 103 A CA -0.529 51.580 52.037 0.120 0.000 0.710 103 A CB 1.387 20.424 19.000 0.061 0.000 1.282 103 A HN 0.648 nan 8.150 nan 0.000 0.399 104 F N 1.177 121.132 119.950 0.009 0.000 2.588 104 F HA 0.680 5.207 4.527 0.000 0.000 0.310 104 F C 0.476 176.280 175.800 0.007 0.000 1.082 104 F CA -0.050 57.953 58.000 0.006 0.000 0.929 104 F CB 2.137 41.141 39.000 0.007 0.000 1.254 104 F HN 0.843 nan 8.300 nan 0.000 0.455 105 G N 3.342 111.826 108.800 -0.525 0.000 2.475 105 G HA2 0.338 4.299 3.960 0.000 0.000 0.322 105 G HA3 0.338 4.299 3.960 0.000 0.000 0.322 105 G C -0.159 174.748 174.900 0.012 0.000 1.044 105 G CA -0.141 44.827 45.100 -0.220 0.000 1.047 105 G HN 0.771 nan 8.290 nan 0.000 0.436 106 E N 2.005 122.328 120.200 0.206 0.000 2.083 106 E HA 0.031 4.381 4.350 0.000 0.000 0.193 106 E C 2.062 178.750 176.600 0.147 0.000 0.950 106 E CA 0.556 57.135 56.400 0.298 0.000 0.849 106 E CB 0.061 29.905 29.700 0.240 0.000 0.827 106 E HN 0.526 nan 8.360 nan 0.000 0.465 107 S N 0.947 116.702 115.700 0.093 0.000 2.549 107 S HA -0.069 4.401 4.470 0.000 0.000 0.278 107 S C 1.088 175.710 174.600 0.037 0.000 1.344 107 S CA -0.148 58.087 58.200 0.057 0.000 1.025 107 S CB 0.646 63.873 63.200 0.045 0.000 0.851 107 S HN 0.172 nan 8.310 nan 0.000 0.530 108 E N 1.470 121.687 120.200 0.028 0.000 2.017 108 E HA -0.071 4.279 4.350 0.000 0.000 0.193 108 E C 1.494 178.097 176.600 0.005 0.000 0.997 108 E CA 1.342 57.753 56.400 0.017 0.000 0.804 108 E CB -0.736 28.974 29.700 0.017 0.000 0.757 108 E HN 0.895 nan 8.360 nan 0.000 0.448 109 S N -0.157 115.549 115.700 0.009 0.000 2.612 109 S HA 0.089 4.559 4.470 0.000 0.000 0.253 109 S C 0.459 175.060 174.600 0.001 0.000 1.346 109 S CA -0.349 57.854 58.200 0.006 0.000 0.976 109 S CB 0.788 63.995 63.200 0.012 0.000 0.949 109 S HN -0.027 nan 8.310 nan 0.000 0.584 110 T N 1.341 115.895 114.554 -0.001 0.000 2.867 110 T HA 0.546 4.896 4.350 0.000 0.000 0.282 110 T C -0.532 174.167 174.700 -0.001 0.000 1.000 110 T CA -0.406 61.686 62.100 -0.014 0.000 1.042 110 T CB 1.176 70.032 68.868 -0.019 0.000 0.973 110 T HN 0.703 nan 8.240 nan 0.000 0.465 111 T N 3.848 118.393 114.554 -0.014 0.000 2.770 111 T HA 0.346 4.696 4.350 0.000 0.000 0.283 111 T C 0.182 174.876 174.700 -0.010 0.000 0.988 111 T CA -0.703 61.401 62.100 0.008 0.000 0.957 111 T CB 0.330 69.201 68.868 0.005 0.000 0.930 111 T HN 0.476 nan 8.240 nan 0.000 0.443 112 N N 1.471 120.182 118.700 0.018 0.000 2.529 112 N HA 0.406 5.146 4.740 0.000 0.000 0.278 112 N C -0.654 174.771 175.510 -0.141 0.000 1.146 112 N CA -0.615 52.364 53.050 -0.117 0.000 0.980 112 N CB 1.091 39.492 38.487 -0.143 0.000 1.124 112 N HN 0.271 nan 8.380 nan 0.000 0.458 113 V N 3.221 122.986 119.914 -0.249 0.000 2.370 113 V HA 0.314 4.434 4.120 0.000 0.000 0.279 113 V C -0.718 175.203 176.094 -0.288 0.000 1.029 113 V CA -0.329 61.888 62.300 -0.139 0.000 0.870 113 V CB -0.254 31.513 31.823 -0.092 0.000 0.984 113 V HN 0.569 nan 8.190 nan 0.000 0.451 114 Y N 1.628 121.934 120.300 0.009 0.000 2.686 114 Y HA 0.364 4.914 4.550 0.000 0.000 0.330 114 Y C 1.545 177.448 175.900 0.005 0.000 1.082 114 Y CA -0.389 57.715 58.100 0.006 0.000 1.158 114 Y CB 1.909 40.373 38.460 0.007 0.000 1.333 114 Y HN 0.558 nan 8.280 nan 0.000 0.519 115 S N -0.764 115.042 115.700 0.178 0.000 2.478 115 S HA -0.077 4.393 4.470 0.000 0.000 0.222 115 S C 1.482 176.132 174.600 0.083 0.000 1.008 115 S CA 0.566 58.820 58.200 0.089 0.000 0.928 115 S CB -0.395 62.841 63.200 0.059 0.000 0.781 115 S HN 0.737 nan 8.310 nan 0.000 0.518 116 K N 1.725 122.178 120.400 0.089 0.000 2.286 116 K HA -0.146 4.174 4.320 0.000 0.000 0.203 116 K C 0.371 177.009 176.600 0.064 0.000 1.045 116 K CA 1.673 57.994 56.287 0.057 0.000 0.935 116 K CB -0.603 31.909 32.500 0.020 0.000 0.737 116 K HN 0.181 nan 8.250 nan 0.000 0.460 117 D N 1.104 121.560 120.400 0.094 0.000 2.390 117 D HA -0.005 4.635 4.640 0.000 0.000 0.235 117 D C 0.051 176.385 176.300 0.058 0.000 1.040 117 D CA 0.575 54.623 54.000 0.080 0.000 0.923 117 D CB -0.098 40.760 40.800 0.096 0.000 0.886 117 D HN 0.280 nan 8.370 nan 0.000 0.532 118 L N 1.195 122.450 121.223 0.053 0.000 2.260 118 L HA 0.195 4.536 4.340 0.000 0.000 0.289 118 L C -0.298 176.600 176.870 0.047 0.000 1.057 118 L CA -0.640 54.225 54.840 0.042 0.000 0.811 118 L CB 1.542 43.621 42.059 0.033 0.000 1.184 118 L HN -0.265 nan 8.230 nan 0.000 0.429 119 V N 4.620 124.558 119.914 0.040 0.000 2.350 119 V HA 0.294 4.415 4.120 0.000 0.000 0.276 119 V C 0.446 176.559 176.094 0.032 0.000 1.028 119 V CA -0.755 61.570 62.300 0.041 0.000 0.860 119 V CB 0.925 32.769 31.823 0.036 0.000 0.990 119 V HN 0.444 nan 8.190 nan 0.000 0.453 120 I N 4.198 124.789 120.570 0.036 0.000 2.938 120 I HA 0.102 4.272 4.170 0.000 0.000 0.285 120 I C 0.897 177.027 176.117 0.020 0.000 1.182 120 I CA 0.743 62.053 61.300 0.016 0.000 1.388 120 I CB 0.851 38.854 38.000 0.005 0.000 1.390 120 I HN 0.374 nan 8.210 nan 0.000 0.600 121 V N 2.700 122.624 119.914 0.016 0.000 3.399 121 V HA 0.217 4.337 4.120 0.000 0.000 0.357 121 V C -0.436 175.674 176.094 0.026 0.000 1.480 121 V CA 0.245 62.559 62.300 0.023 0.000 1.263 121 V CB -0.253 31.585 31.823 0.025 0.000 1.103 121 V HN 0.918 nan 8.190 nan 0.000 0.533 122 S N -0.844 114.869 115.700 0.021 0.000 2.656 122 S HA 0.512 4.982 4.470 0.000 0.000 0.273 122 S C -1.015 173.595 174.600 0.017 0.000 1.168 122 S CA -0.749 57.468 58.200 0.027 0.000 0.817 122 S CB 2.024 65.246 63.200 0.037 0.000 1.146 122 S HN 0.129 nan 8.310 nan 0.000 0.475 123 N N 0.960 119.671 118.700 0.019 0.000 2.415 123 N HA 0.265 5.005 4.740 0.000 0.000 0.246 123 N C 0.813 176.326 175.510 0.004 0.000 1.078 123 N CA -0.701 52.357 53.050 0.013 0.000 0.942 123 N CB -0.229 38.267 38.487 0.015 0.000 1.140 123 N HN 0.680 nan 8.380 nan 0.000 0.501 124 L N 2.964 124.184 121.223 -0.005 0.000 2.551 124 L HA -0.118 4.222 4.340 0.000 0.000 0.230 124 L C 0.777 177.645 176.870 -0.004 0.000 1.163 124 L CA 0.328 55.159 54.840 -0.015 0.000 0.826 124 L CB -0.723 41.324 42.059 -0.020 0.000 0.943 124 L HN 0.712 nan 8.230 nan 0.000 0.452 125 M N -0.406 119.197 119.600 0.005 0.000 2.140 125 M HA -0.264 4.216 4.480 0.000 0.000 0.196 125 M C 1.173 177.479 176.300 0.009 0.000 0.275 125 M CA 0.993 56.297 55.300 0.007 0.000 0.375 125 M CB -2.994 29.610 32.600 0.006 0.000 1.075 125 M HN 0.476 nan 8.290 nan 0.000 0.944 126 G N 0.611 109.420 108.800 0.016 0.000 2.225 126 G HA2 -0.340 3.620 3.960 0.000 0.000 0.272 126 G HA3 -0.340 3.620 3.960 0.000 0.000 0.272 126 G C 0.384 175.297 174.900 0.022 0.000 0.996 126 G CA 1.030 46.145 45.100 0.026 0.000 0.710 126 G HN 0.808 nan 8.290 nan 0.000 0.522 127 R N -0.008 120.498 120.500 0.009 0.000 2.370 127 R HA 0.227 4.567 4.340 0.000 0.000 0.309 127 R C 0.072 176.373 176.300 0.002 0.000 1.059 127 R CA -0.495 55.607 56.100 0.003 0.000 0.981 127 R CB 0.302 30.595 30.300 -0.011 0.000 0.972 127 R HN 0.145 nan 8.270 nan 0.000 0.437 128 N N 5.123 123.838 118.700 0.025 0.000 2.434 128 N HA 0.042 4.782 4.740 0.000 0.000 0.273 128 N C -0.611 174.905 175.510 0.010 0.000 1.210 128 N CA -0.110 52.976 53.050 0.059 0.000 0.992 128 N CB 0.142 38.676 38.487 0.077 0.000 1.355 128 N HN 0.634 nan 8.380 nan 0.000 0.495 129 I N -0.832 119.685 120.570 -0.088 0.000 2.984 129 I HA 0.598 4.768 4.170 0.000 0.000 0.303 129 I C 0.673 176.622 176.117 -0.279 0.000 1.381 129 I CA -0.238 60.988 61.300 -0.124 0.000 0.988 129 I CB 1.403 39.361 38.000 -0.070 0.000 1.307 129 I HN 0.479 nan 8.210 nan 0.000 0.460 130 G N 3.335 112.030 108.800 -0.176 0.000 2.217 130 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 130 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 130 G C 0.158 174.980 174.900 -0.131 0.000 0.990 130 G CA 0.354 45.352 45.100 -0.170 0.000 0.627 130 G HN 1.057 nan 8.290 nan 0.000 0.522 131 H N 1.707 120.780 119.070 0.005 0.000 2.722 131 H HA 0.332 4.888 4.556 0.000 0.000 0.328 131 H C -2.204 173.126 175.328 0.002 0.000 1.067 131 H CA -1.564 54.487 56.048 0.004 0.000 1.447 131 H CB 0.725 30.490 29.762 0.005 0.000 1.469 131 H HN 0.102 nan 8.280 nan 0.000 0.544 132 P HA -0.069 nan 4.420 nan 0.000 0.261 132 P C 0.197 177.543 177.300 0.077 0.000 1.173 132 P CA 0.588 63.730 63.100 0.070 0.000 0.760 132 P CB 0.279 32.015 31.700 0.061 0.000 0.783 133 I N 4.794 125.396 120.570 0.052 0.000 2.441 133 I HA 0.200 4.370 4.170 0.000 0.000 0.287 133 I C 0.370 176.504 176.117 0.028 0.000 1.049 133 I CA -0.000 61.324 61.300 0.040 0.000 1.381 133 I CB 0.349 38.368 38.000 0.032 0.000 1.409 133 I HN 0.092 nan 8.210 nan 0.000 0.523 134 I N 6.277 126.859 120.570 0.021 0.000 2.447 134 I HA 0.298 4.468 4.170 0.000 0.000 0.287 134 I C 0.099 176.220 176.117 0.007 0.000 1.023 134 I CA -0.238 61.068 61.300 0.010 0.000 1.083 134 I CB 1.448 39.449 38.000 0.001 0.000 1.245 134 I HN 0.750 nan 8.210 nan 0.000 0.434 135 Q N 1.929 121.734 119.800 0.008 0.000 2.101 135 Q HA 0.054 4.394 4.340 0.000 0.000 0.236 135 Q C -0.048 175.955 176.000 0.005 0.000 0.772 135 Q CA -0.272 55.536 55.803 0.007 0.000 0.944 135 Q CB 1.570 30.316 28.738 0.013 0.000 1.171 135 Q HN 0.800 nan 8.270 nan 0.000 0.463 136 D N 0.983 121.384 120.400 0.003 0.000 2.399 136 D HA -0.021 4.619 4.640 0.000 0.000 0.241 136 D C 0.603 176.897 176.300 -0.011 0.000 1.133 136 D CA 0.101 54.101 54.000 -0.000 0.000 0.890 136 D CB 1.552 42.354 40.800 0.003 0.000 1.201 136 D HN -0.192 nan 8.370 nan 0.000 0.432 137 K N 0.436 120.830 120.400 -0.009 0.000 2.107 137 K HA -0.218 4.102 4.320 0.000 0.000 0.211 137 K C 1.604 178.189 176.600 -0.026 0.000 1.049 137 K CA 1.759 58.038 56.287 -0.014 0.000 0.927 137 K CB 0.139 32.633 32.500 -0.010 0.000 0.714 137 K HN 0.457 nan 8.250 nan 0.000 0.452 138 E N -1.437 118.741 120.200 -0.036 0.000 2.478 138 E HA 0.039 4.389 4.350 0.000 0.000 0.194 138 E C 0.840 177.391 176.600 -0.082 0.000 1.045 138 E CA 0.791 57.156 56.400 -0.059 0.000 0.868 138 E CB 0.597 30.254 29.700 -0.072 0.000 0.885 138 E HN 0.501 nan 8.360 nan 0.000 0.505 139 G N 2.481 111.240 108.800 -0.069 0.000 2.182 139 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 139 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 139 G C 0.694 175.535 174.900 -0.098 0.000 1.042 139 G CA 0.465 45.526 45.100 -0.065 0.000 0.775 139 G HN 0.167 nan 8.290 nan 0.000 0.501 140 N N 0.600 119.219 118.700 -0.134 0.000 2.354 140 N HA 0.136 4.876 4.740 0.000 0.000 0.179 140 N C 2.256 177.760 175.510 -0.009 0.000 1.021 140 N CA 1.799 54.711 53.050 -0.230 0.000 0.887 140 N CB -0.412 37.761 38.487 -0.524 0.000 0.974 140 N HN 1.406 nan 8.380 nan 0.000 0.437 141 G N 1.006 109.816 108.800 0.016 0.000 2.684 141 G HA2 -0.358 3.602 3.960 0.000 0.000 0.332 141 G HA3 -0.358 3.602 3.960 0.000 0.000 0.332 141 G C -0.035 174.937 174.900 0.121 0.000 1.306 141 G CA 0.597 45.734 45.100 0.061 0.000 1.002 141 G HN 0.170 nan 8.290 nan 0.000 0.545 142 V N 1.387 121.360 119.914 0.098 0.000 2.530 142 V HA 0.412 4.532 4.120 0.000 0.000 0.282 142 V C 0.797 176.931 176.094 0.068 0.000 1.048 142 V CA -0.239 62.109 62.300 0.080 0.000 0.997 142 V CB 1.333 33.172 31.823 0.026 0.000 0.987 142 V HN 0.736 nan 8.190 nan 0.000 0.477 143 L N 6.376 127.609 121.223 0.018 0.000 2.433 143 L HA 0.255 4.595 4.340 0.000 0.000 0.275 143 L C 0.671 177.483 176.870 -0.098 0.000 1.128 143 L CA 0.845 55.609 54.840 -0.128 0.000 0.875 143 L CB 0.100 42.093 42.059 -0.110 0.000 1.171 143 L HN 0.591 nan 8.230 nan 0.000 0.463 144 I N 3.528 124.026 120.570 -0.119 0.000 2.556 144 I HA 0.090 4.260 4.170 0.000 0.000 0.251 144 I C 0.897 176.986 176.117 -0.048 0.000 1.105 144 I CA 0.406 61.670 61.300 -0.060 0.000 1.436 144 I CB 0.045 38.017 38.000 -0.047 0.000 1.139 144 I HN 0.619 nan 8.210 nan 0.000 0.438 145 C N -0.210 119.029 119.300 -0.102 0.000 3.332 145 C HA 0.522 4.982 4.460 0.000 0.000 0.329 145 C C -1.638 173.283 174.990 -0.114 0.000 1.434 145 C CA -0.767 58.205 59.018 -0.077 0.000 1.314 145 C CB 1.964 29.674 27.740 -0.049 0.000 1.664 145 C HN 0.210 nan 8.230 nan 0.000 0.457 146 K N 2.035 122.380 120.400 -0.092 0.000 2.468 146 K HA 0.782 5.102 4.320 0.000 0.000 0.252 146 K C -1.642 174.905 176.600 -0.088 0.000 0.932 146 K CA -0.331 55.900 56.287 -0.094 0.000 0.794 146 K CB 1.743 34.193 32.500 -0.082 0.000 1.241 146 K HN 0.553 nan 8.250 nan 0.000 0.428 147 L N 1.464 122.634 121.223 -0.089 0.000 2.354 147 L HA 0.594 4.934 4.340 0.000 0.000 0.264 147 L C -0.059 176.749 176.870 -0.104 0.000 1.008 147 L CA -1.166 53.609 54.840 -0.109 0.000 0.819 147 L CB 1.982 43.957 42.059 -0.140 0.000 1.339 147 L HN 0.464 nan 8.230 nan 0.000 0.420 148 R N 0.930 121.359 120.500 -0.118 0.000 2.528 148 R HA 0.198 4.539 4.340 0.000 0.000 0.271 148 R C -0.277 175.935 176.300 -0.147 0.000 1.056 148 R CA -0.827 55.210 56.100 -0.105 0.000 1.117 148 R CB 1.048 31.291 30.300 -0.095 0.000 1.085 148 R HN 0.438 nan 8.270 nan 0.000 0.530 149 K N 0.982 121.321 120.400 -0.101 0.000 2.405 149 K HA -0.074 4.246 4.320 0.000 0.000 0.273 149 K C 0.345 176.856 176.600 -0.148 0.000 1.116 149 K CA 1.649 57.879 56.287 -0.096 0.000 1.155 149 K CB -0.307 32.180 32.500 -0.022 0.000 0.858 149 K HN 0.771 nan 8.250 nan 0.000 0.477 150 G N 2.780 111.382 108.800 -0.329 0.000 2.192 150 G HA2 -0.210 3.750 3.960 0.000 0.000 0.193 150 G HA3 -0.210 3.750 3.960 0.000 0.000 0.193 150 G C -0.317 174.268 174.900 -0.524 0.000 0.999 150 G CA -0.161 44.743 45.100 -0.328 0.000 0.659 150 G HN 0.591 nan 8.290 nan 0.000 0.503 151 Q N 0.107 119.502 119.800 -0.674 0.000 2.282 151 Q HA 0.653 4.993 4.340 0.000 0.000 0.260 151 Q C -0.563 175.086 176.000 -0.584 0.000 0.964 151 Q CA -0.469 55.056 55.803 -0.462 0.000 0.880 151 Q CB 1.956 30.525 28.738 -0.281 0.000 1.286 151 Q HN 0.402 nan 8.270 nan 0.000 0.445 152 E N 2.199 122.222 120.200 -0.296 0.000 2.343 152 E HA 0.603 4.953 4.350 0.000 0.000 0.270 152 E C -2.006 174.567 176.600 -0.045 0.000 0.895 152 E CA -0.887 55.430 56.400 -0.139 0.000 0.767 152 E CB 1.659 31.407 29.700 0.080 0.000 1.248 152 E HN 0.388 nan 8.360 nan 0.000 0.440 153 L N 2.759 123.987 121.223 0.009 0.000 2.476 153 L HA 0.513 4.853 4.340 0.000 0.000 0.269 153 L C -1.947 174.949 176.870 0.043 0.000 0.965 153 L CA -0.268 54.582 54.840 0.016 0.000 0.845 153 L CB 1.417 43.473 42.059 -0.005 0.000 1.259 153 L HN 0.421 nan 8.230 nan 0.000 0.403 154 K N 6.570 126.995 120.400 0.042 0.000 2.324 154 K HA 0.803 5.123 4.320 0.000 0.000 0.253 154 K C -1.526 175.091 176.600 0.029 0.000 0.932 154 K CA -0.758 55.553 56.287 0.041 0.000 0.799 154 K CB 2.467 34.996 32.500 0.049 0.000 1.154 154 K HN 0.513 nan 8.250 nan 0.000 0.425 155 L N 1.610 122.848 121.223 0.024 0.000 2.472 155 L HA 0.445 4.785 4.340 0.000 0.000 0.260 155 L C -0.811 176.066 176.870 0.011 0.000 0.963 155 L CA -0.845 54.004 54.840 0.016 0.000 0.829 155 L CB 2.751 44.815 42.059 0.009 0.000 1.348 155 L HN 0.696 nan 8.230 nan 0.000 0.408 156 T N 0.261 114.818 114.554 0.005 0.000 2.888 156 T HA 0.570 4.920 4.350 0.000 0.000 0.284 156 T C -0.593 174.093 174.700 -0.024 0.000 1.017 156 T CA -0.397 61.699 62.100 -0.007 0.000 1.022 156 T CB 1.654 70.519 68.868 -0.004 0.000 1.013 156 T HN 0.540 nan 8.240 nan 0.000 0.465 157 C N 2.022 121.300 119.300 -0.038 0.000 2.507 157 C HA 0.717 5.177 4.460 0.000 0.000 0.319 157 C C 0.026 174.957 174.990 -0.099 0.000 1.208 157 C CA -0.925 58.056 59.018 -0.062 0.000 1.619 157 C CB 0.936 28.642 27.740 -0.056 0.000 2.230 157 C HN 0.707 nan 8.230 nan 0.000 0.492 158 V N 2.840 122.672 119.914 -0.136 0.000 2.350 158 V HA 0.630 4.750 4.120 0.000 0.000 0.276 158 V C 0.666 176.701 176.094 -0.097 0.000 1.028 158 V CA -0.052 62.140 62.300 -0.180 0.000 0.860 158 V CB 0.789 32.400 31.823 -0.352 0.000 0.990 158 V HN 1.100 nan 8.190 nan 0.000 0.453 159 A N 5.942 128.724 122.820 -0.063 0.000 2.271 159 A HA 0.872 5.192 4.320 0.000 0.000 0.288 159 A C 0.019 177.625 177.584 0.036 0.000 1.094 159 A CA -0.484 51.547 52.037 -0.010 0.000 0.828 159 A CB 0.787 19.782 19.000 -0.008 0.000 1.091 159 A HN 0.840 nan 8.150 nan 0.000 0.493 160 K N -0.001 120.475 120.400 0.127 0.000 2.575 160 K HA 0.369 4.689 4.320 0.000 0.000 0.279 160 K C -1.152 175.600 176.600 0.253 0.000 0.969 160 K CA -0.877 55.508 56.287 0.164 0.000 0.868 160 K CB 2.246 34.854 32.500 0.180 0.000 1.457 160 K HN 0.678 nan 8.250 nan 0.000 0.426 161 K N 0.188 120.628 120.400 0.066 0.000 2.090 161 K HA 0.637 4.957 4.320 0.000 0.000 0.250 161 K C -0.348 176.100 176.600 -0.252 0.000 1.004 161 K CA -0.245 56.004 56.287 -0.064 0.000 0.919 161 K CB 1.217 33.485 32.500 -0.387 0.000 1.045 161 K HN 0.777 nan 8.250 nan 0.000 0.471 162 G N 1.473 109.915 108.800 -0.597 0.000 2.489 162 G HA2 0.441 4.401 3.960 0.000 0.000 0.291 162 G HA3 0.441 4.401 3.960 0.000 0.000 0.291 162 G C -2.072 172.392 174.900 -0.727 0.000 1.487 162 G CA -0.615 43.453 45.100 -1.721 0.000 0.795 162 G HN 0.410 nan 8.290 nan 0.000 0.513 163 I N 0.481 120.831 120.570 -0.367 0.000 2.769 163 I HA 0.562 4.732 4.170 0.000 0.000 0.298 163 I C 1.256 177.470 176.117 0.162 0.000 1.128 163 I CA -0.672 60.639 61.300 0.019 0.000 1.031 163 I CB 2.067 40.057 38.000 -0.016 0.000 1.235 163 I HN 0.770 nan 8.210 nan 0.000 0.423 164 A N 5.575 128.515 122.820 0.200 0.000 2.119 164 A HA -0.048 4.272 4.320 0.000 0.000 0.217 164 A C 1.882 179.571 177.584 0.175 0.000 1.153 164 A CA 0.960 53.141 52.037 0.239 0.000 0.692 164 A CB -0.269 18.834 19.000 0.172 0.000 0.799 164 A HN 0.785 nan 8.150 nan 0.000 0.458 165 K N -0.359 120.105 120.400 0.107 0.000 2.107 165 K HA -0.256 4.064 4.320 0.000 0.000 0.211 165 K C 1.994 178.652 176.600 0.097 0.000 1.049 165 K CA 1.972 58.301 56.287 0.070 0.000 0.927 165 K CB -0.090 32.427 32.500 0.028 0.000 0.714 165 K HN 0.726 nan 8.250 nan 0.000 0.452 166 E N -0.587 119.695 120.200 0.137 0.000 2.076 166 E HA -0.100 4.250 4.350 0.000 0.000 0.190 166 E C -0.014 176.809 176.600 0.371 0.000 0.979 166 E CA 0.633 57.140 56.400 0.177 0.000 0.807 166 E CB 0.340 30.074 29.700 0.057 0.000 0.761 166 E HN 0.294 nan 8.360 nan 0.000 0.454 167 H N -2.763 116.504 119.070 0.327 0.000 3.129 167 H HA 0.337 4.893 4.556 0.000 0.000 0.342 167 H C -0.115 175.325 175.328 0.186 0.000 1.092 167 H CA 0.191 56.376 56.048 0.228 0.000 1.310 167 H CB 1.443 31.346 29.762 0.233 0.000 1.932 167 H HN 0.020 nan 8.280 nan 0.000 0.507 168 A N 4.651 127.569 122.820 0.164 0.000 2.194 168 A HA -0.220 4.100 4.320 0.000 0.000 0.220 168 A C 2.115 179.826 177.584 0.212 0.000 1.162 168 A CA 1.592 53.735 52.037 0.177 0.000 0.674 168 A CB -0.655 18.353 19.000 0.014 0.000 0.789 168 A HN 0.830 nan 8.150 nan 0.000 0.470 169 K N -1.221 119.369 120.400 0.315 0.000 2.113 169 K HA -0.208 4.112 4.320 0.000 0.000 0.208 169 K C 1.393 177.953 176.600 -0.066 0.000 1.047 169 K CA 1.512 57.778 56.287 -0.036 0.000 0.928 169 K CB -0.483 31.782 32.500 -0.392 0.000 0.716 169 K HN 0.677 nan 8.250 nan 0.000 0.446 170 W N 2.429 123.789 121.300 0.100 0.000 3.077 170 W HA 0.170 4.830 4.660 0.000 0.000 0.245 170 W C 0.649 177.203 176.519 0.059 0.000 1.316 170 W CA 0.328 57.711 57.345 0.063 0.000 1.537 170 W CB -0.416 29.084 29.460 0.067 0.000 1.131 170 W HN 0.171 nan 8.180 nan 0.000 0.695 171 G N 1.071 110.004 108.800 0.221 0.000 2.367 171 G HA2 0.338 4.298 3.960 0.000 0.000 0.314 171 G HA3 0.338 4.298 3.960 0.000 0.000 0.314 171 G C -1.672 173.287 174.900 0.098 0.000 1.130 171 G CA -0.828 44.364 45.100 0.153 0.000 0.864 171 G HN -0.202 nan 8.290 nan 0.000 0.486 172 P HA 0.197 nan 4.420 nan 0.000 0.232 172 P C 0.677 178.016 177.300 0.064 0.000 1.170 172 P CA 0.369 63.514 63.100 0.075 0.000 0.824 172 P CB 0.790 32.535 31.700 0.076 0.000 0.896 173 A N -0.233 122.627 122.820 0.067 0.000 2.295 173 A HA 0.685 5.005 4.320 0.000 0.000 0.318 173 A C 0.637 178.252 177.584 0.052 0.000 1.134 173 A CA -0.000 52.075 52.037 0.063 0.000 0.827 173 A CB 0.949 19.989 19.000 0.068 0.000 1.136 173 A HN 0.187 nan 8.150 nan 0.000 0.493 174 A N 0.824 123.672 122.820 0.047 0.000 3.515 174 A HA 0.828 5.148 4.320 0.000 0.000 0.195 174 A C 1.011 178.618 177.584 0.038 0.000 1.726 174 A CA 0.380 52.440 52.037 0.038 0.000 1.882 174 A CB -0.783 18.237 19.000 0.033 0.000 1.472 174 A HN 2.033 nan 8.150 nan 0.000 0.476 175 A N -0.729 122.111 122.820 0.034 0.000 2.304 175 A HA 0.636 4.956 4.320 0.000 0.000 0.271 175 A C -0.596 177.011 177.584 0.040 0.000 1.091 175 A CA -0.169 51.887 52.037 0.032 0.000 0.812 175 A CB -0.088 18.928 19.000 0.027 0.000 1.056 175 A HN 0.514 nan 8.150 nan 0.000 0.489 176 I N 1.752 122.348 120.570 0.044 0.000 2.495 176 I HA 0.161 4.331 4.170 0.000 0.000 0.277 176 I C -0.020 176.136 176.117 0.064 0.000 1.045 176 I CA -0.094 61.238 61.300 0.053 0.000 1.135 176 I CB 1.255 39.298 38.000 0.073 0.000 1.241 176 I HN 0.776 nan 8.210 nan 0.000 0.469 177 E N 5.267 125.486 120.200 0.033 0.000 2.461 177 E HA 0.227 4.577 4.350 0.000 0.000 0.263 177 E C -0.933 175.728 176.600 0.100 0.000 1.143 177 E CA 0.578 57.005 56.400 0.045 0.000 0.994 177 E CB 1.014 30.707 29.700 -0.011 0.000 0.973 177 E HN 0.440 nan 8.360 nan 0.000 0.457 178 F N 0.639 120.567 119.950 -0.037 0.000 2.656 178 F HA 0.218 4.745 4.527 0.000 0.000 0.326 178 F C -1.305 174.528 175.800 0.054 0.000 1.109 178 F CA -0.337 57.657 58.000 -0.009 0.000 1.086 178 F CB 1.230 40.226 39.000 -0.008 0.000 1.324 178 F HN 0.547 nan 8.300 nan 0.000 0.511 179 E N 4.887 125.111 120.200 0.040 0.000 2.430 179 E HA 0.581 4.931 4.350 0.000 0.000 0.279 179 E C -2.105 174.643 176.600 0.248 0.000 1.003 179 E CA -0.697 55.828 56.400 0.208 0.000 0.801 179 E CB 2.757 32.506 29.700 0.081 0.000 1.313 179 E HN 0.625 nan 8.360 nan 0.000 0.459 180 Y N 0.240 120.658 120.300 0.197 0.000 2.581 180 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 180 Y C -0.595 175.351 175.900 0.076 0.000 1.108 180 Y CA -0.920 57.239 58.100 0.099 0.000 1.033 180 Y CB 1.225 39.676 38.460 -0.015 0.000 1.318 180 Y HN 0.590 nan 8.280 nan 0.000 0.459 181 D N 2.107 122.693 120.400 0.311 0.000 2.708 181 D HA -0.141 4.499 4.640 0.000 0.000 0.236 181 D C -1.398 174.947 176.300 0.076 0.000 1.146 181 D CA 1.022 55.126 54.000 0.174 0.000 0.662 181 D CB -0.198 40.694 40.800 0.153 0.000 1.059 181 D HN 0.640 nan 8.370 nan 0.000 0.428 182 P HA -0.172 nan 4.420 nan 0.000 0.221 182 P C 0.853 178.003 177.300 -0.250 0.000 1.141 182 P CA 1.143 64.153 63.100 -0.149 0.000 0.794 182 P CB 0.041 31.578 31.700 -0.272 0.000 0.764 183 W N 0.775 122.103 121.300 0.046 0.000 2.181 183 W HA 0.330 4.991 4.660 0.000 0.000 0.415 183 W C 1.078 177.646 176.519 0.082 0.000 1.689 183 W CA -0.341 57.044 57.345 0.067 0.000 1.859 183 W CB -0.196 29.297 29.460 0.056 0.000 1.425 183 W HN -0.218 nan 8.180 nan 0.000 0.713 184 N N 0.753 119.627 118.700 0.289 0.000 3.114 184 N HA 0.142 4.882 4.740 0.000 0.000 0.289 184 N C 0.202 175.798 175.510 0.142 0.000 1.519 184 N CA 0.002 53.136 53.050 0.141 0.000 1.026 184 N CB 0.327 38.831 38.487 0.029 0.000 1.306 184 N HN 0.349 nan 8.380 nan 0.000 0.495 185 K N 0.549 121.047 120.400 0.164 0.000 2.276 185 K HA 0.180 4.500 4.320 0.000 0.000 0.198 185 K C 1.041 177.807 176.600 0.277 0.000 1.052 185 K CA 0.081 56.497 56.287 0.215 0.000 0.984 185 K CB 0.213 32.824 32.500 0.184 0.000 0.836 185 K HN 0.217 nan 8.250 nan 0.000 0.490 186 L N 1.889 123.226 121.223 0.189 0.000 2.261 186 L HA -0.100 4.240 4.340 0.000 0.000 0.216 186 L C 0.271 177.409 176.870 0.447 0.000 1.114 186 L CA 1.598 56.581 54.840 0.238 0.000 0.777 186 L CB -0.604 41.352 42.059 -0.171 0.000 0.910 186 L HN 0.157 nan 8.230 nan 0.000 0.440 187 K N -0.836 119.699 120.400 0.225 0.000 3.077 187 K HA -0.278 4.042 4.320 0.000 0.000 0.264 187 K C 0.958 177.661 176.600 0.172 0.000 1.008 187 K CA 0.639 56.972 56.287 0.076 0.000 0.740 187 K CB -1.615 30.811 32.500 -0.122 0.000 1.273 187 K HN 0.550 nan 8.250 nan 0.000 0.477 188 H N -1.268 117.824 119.070 0.038 0.000 2.521 188 H HA -0.037 4.519 4.556 0.000 0.000 0.286 188 H C 0.855 176.136 175.328 -0.078 0.000 1.034 188 H CA 0.890 56.959 56.048 0.036 0.000 1.278 188 H CB 0.540 30.389 29.762 0.145 0.000 1.386 188 H HN 0.198 nan 8.280 nan 0.000 0.567 189 T N -0.184 114.317 114.554 -0.088 0.000 2.916 189 T HA 0.168 4.518 4.350 0.000 0.000 0.305 189 T C -1.830 172.678 174.700 -0.321 0.000 1.119 189 T CA -0.925 61.030 62.100 -0.242 0.000 1.008 189 T CB 2.123 70.749 68.868 -0.403 0.000 1.129 189 T HN 0.088 nan 8.240 nan 0.000 0.480 190 D N 1.892 122.147 120.400 -0.242 0.000 2.492 190 D HA 0.346 4.986 4.640 0.000 0.000 0.248 190 D C -1.314 174.990 176.300 0.007 0.000 1.101 190 D CA -0.230 53.694 54.000 -0.127 0.000 0.840 190 D CB 0.752 41.530 40.800 -0.037 0.000 1.209 190 D HN 0.486 nan 8.370 nan 0.000 0.524 191 Y N 2.228 122.552 120.300 0.039 0.000 2.308 191 Y HA 0.273 4.823 4.550 0.000 0.000 0.329 191 Y C 0.175 176.287 175.900 0.354 0.000 1.111 191 Y CA -1.203 56.931 58.100 0.057 0.000 1.179 191 Y CB 1.071 39.459 38.460 -0.119 0.000 1.201 191 Y HN 0.451 nan 8.280 nan 0.000 0.483 192 W N 6.619 128.225 121.300 0.509 0.000 2.237 192 W HA 0.417 5.077 4.660 0.000 0.000 0.335 192 W C -1.346 175.476 176.519 0.505 0.000 1.230 192 W CA -0.384 57.192 57.345 0.385 0.000 1.253 192 W CB 0.489 30.143 29.460 0.324 0.000 1.129 192 W HN 0.495 nan 8.180 nan 0.000 0.590 193 Y N 0.756 120.830 120.300 -0.376 0.000 2.818 193 Y HA 0.368 4.919 4.550 0.000 0.000 0.341 193 Y C 0.101 175.586 175.900 -0.693 0.000 1.283 193 Y CA -1.133 56.832 58.100 -0.224 0.000 1.075 193 Y CB 0.631 39.109 38.460 0.030 0.000 1.370 193 Y HN 0.430 nan 8.280 nan 0.000 0.448 194 E N -0.022 120.055 120.200 -0.205 0.000 2.121 194 E HA 0.105 4.455 4.350 0.000 0.000 0.194 194 E C 1.025 177.649 176.600 0.039 0.000 0.940 194 E CA 0.871 57.141 56.400 -0.217 0.000 0.884 194 E CB 0.296 29.966 29.700 -0.049 0.000 0.874 194 E HN 0.730 nan 8.360 nan 0.000 0.471 195 Q N -0.504 119.400 119.800 0.173 0.000 2.622 195 Q HA 0.106 4.446 4.340 0.000 0.000 0.208 195 Q C -0.337 175.725 176.000 0.103 0.000 0.911 195 Q CA 0.316 56.199 55.803 0.132 0.000 0.893 195 Q CB 0.992 29.763 28.738 0.055 0.000 1.124 195 Q HN -0.037 nan 8.270 nan 0.000 0.634 196 D N -1.221 119.208 120.400 0.050 0.000 2.964 196 D HA 0.166 4.806 4.640 0.000 0.000 0.234 196 D C 0.050 176.298 176.300 -0.086 0.000 1.223 196 D CA -0.159 53.768 54.000 -0.121 0.000 0.889 196 D CB 1.902 42.666 40.800 -0.060 0.000 1.609 196 D HN 0.053 nan 8.370 nan 0.000 0.523 197 S N 2.312 117.860 115.700 -0.252 0.000 2.359 197 S HA -0.176 4.294 4.470 0.000 0.000 0.224 197 S C 2.009 176.617 174.600 0.012 0.000 1.035 197 S CA 1.247 59.419 58.200 -0.046 0.000 1.018 197 S CB -0.311 62.796 63.200 -0.156 0.000 0.876 197 S HN 0.610 nan 8.310 nan 0.000 0.448 198 A N 2.232 125.031 122.820 -0.036 0.000 2.015 198 A HA -0.077 4.243 4.320 0.000 0.000 0.219 198 A C 2.100 179.689 177.584 0.007 0.000 1.163 198 A CA 1.204 53.233 52.037 -0.013 0.000 0.646 198 A CB -0.447 18.560 19.000 0.013 0.000 0.806 198 A HN 0.552 nan 8.150 nan 0.000 0.448 199 K N -0.245 120.158 120.400 0.006 0.000 2.057 199 K HA -0.149 4.172 4.320 0.000 0.000 0.207 199 K C 1.679 178.274 176.600 -0.007 0.000 1.049 199 K CA 1.633 57.922 56.287 0.002 0.000 0.931 199 K CB -0.130 32.370 32.500 0.001 0.000 0.714 199 K HN 0.596 nan 8.250 nan 0.000 0.440 200 E N -0.538 119.664 120.200 0.003 0.000 2.276 200 E HA -0.017 4.333 4.350 0.000 0.000 0.193 200 E C -0.254 176.212 176.600 -0.223 0.000 0.983 200 E CA 0.057 56.416 56.400 -0.068 0.000 0.861 200 E CB 0.219 29.913 29.700 -0.011 0.000 0.817 200 E HN 0.179 nan 8.360 nan 0.000 0.485 201 W N 2.291 123.517 121.300 -0.124 0.000 2.316 201 W HA 0.258 4.918 4.660 0.000 0.000 0.311 201 W C -2.036 174.379 176.519 -0.174 0.000 1.217 201 W CA -2.160 55.075 57.345 -0.184 0.000 1.199 201 W CB 0.399 29.600 29.460 -0.433 0.000 1.202 201 W HN -0.094 nan 8.180 nan 0.000 0.528 202 P HA -0.058 nan 4.420 nan 0.000 0.264 202 P C -0.604 176.677 177.300 -0.032 0.000 1.193 202 P CA -0.000 63.105 63.100 0.009 0.000 0.763 202 P CB 0.502 32.205 31.700 0.005 0.000 0.810 203 Q N 1.506 121.245 119.800 -0.102 0.000 2.263 203 Q HA 0.077 4.417 4.340 0.000 0.000 0.289 203 Q C 0.565 176.456 176.000 -0.180 0.000 1.061 203 Q CA 0.349 56.027 55.803 -0.210 0.000 0.927 203 Q CB 0.301 28.927 28.738 -0.188 0.000 1.154 203 Q HN 0.446 nan 8.270 nan 0.000 0.378 204 S N 1.824 117.379 115.700 -0.242 0.000 2.572 204 S HA -0.001 4.469 4.470 0.000 0.000 0.279 204 S C 0.949 175.426 174.600 -0.206 0.000 1.341 204 S CA -0.422 57.655 58.200 -0.206 0.000 1.043 204 S CB 0.660 63.699 63.200 -0.269 0.000 0.887 204 S HN 0.641 nan 8.310 nan 0.000 0.516 205 K N 3.766 124.063 120.400 -0.172 0.000 2.026 205 K HA -0.083 4.237 4.320 0.000 0.000 0.208 205 K C 1.141 177.584 176.600 -0.262 0.000 1.048 205 K CA 1.804 58.002 56.287 -0.148 0.000 0.929 205 K CB -0.620 31.817 32.500 -0.104 0.000 0.713 205 K HN 0.578 nan 8.250 nan 0.000 0.439 206 N N 0.640 119.047 118.700 -0.489 0.000 2.731 206 N HA -0.166 4.574 4.740 0.000 0.000 0.199 206 N C 0.841 176.052 175.510 -0.498 0.000 1.206 206 N CA 1.239 53.800 53.050 -0.815 0.000 0.955 206 N CB -0.715 36.984 38.487 -1.312 0.000 0.997 206 N HN 0.390 nan 8.380 nan 0.000 0.449 207 C N 0.445 119.592 119.300 -0.255 0.000 2.538 207 C HA 0.046 4.506 4.460 0.000 0.000 0.281 207 C C 2.366 177.615 174.990 0.432 0.000 1.320 207 C CA -0.353 58.663 59.018 -0.003 0.000 1.714 207 C CB -0.596 26.965 27.740 -0.297 0.000 2.095 207 C HN 0.470 nan 8.230 nan 0.000 0.497 208 E N 0.544 120.964 120.200 0.367 0.000 2.246 208 E HA -0.315 4.035 4.350 0.000 0.000 0.232 208 E C 1.211 178.068 176.600 0.428 0.000 1.087 208 E CA 2.139 58.769 56.400 0.384 0.000 0.964 208 E CB -0.519 29.383 29.700 0.336 0.000 0.827 208 E HN 0.740 nan 8.360 nan 0.000 0.476 209 Y N 0.691 121.033 120.300 0.070 0.000 2.715 209 Y HA 0.101 4.651 4.550 0.000 0.000 0.332 209 Y C 0.490 176.476 175.900 0.144 0.000 1.213 209 Y CA 0.656 58.815 58.100 0.099 0.000 1.304 209 Y CB -0.580 37.946 38.460 0.109 0.000 1.041 209 Y HN 0.093 nan 8.280 nan 0.000 0.502 210 E N -0.770 119.636 120.200 0.342 0.000 2.390 210 E HA 0.221 4.571 4.350 0.000 0.000 0.280 210 E C -1.792 174.892 176.600 0.141 0.000 0.992 210 E CA -0.758 55.809 56.400 0.278 0.000 0.790 210 E CB 1.318 31.244 29.700 0.376 0.000 1.248 210 E HN -0.078 nan 8.360 nan 0.000 0.447 211 D N 3.628 124.026 120.400 -0.004 0.000 2.233 211 D HA 0.299 4.939 4.640 0.000 0.000 0.240 211 D C -2.314 173.732 176.300 -0.424 0.000 1.074 211 D CA -1.372 52.538 54.000 -0.150 0.000 0.838 211 D CB 1.546 42.287 40.800 -0.097 0.000 1.124 211 D HN 0.198 nan 8.370 nan 0.000 0.475 212 P HA -0.023 nan 4.420 nan 0.000 0.268 212 P C -2.281 174.690 177.300 -0.548 0.000 1.189 212 P CA -0.471 61.916 63.100 -1.189 0.000 0.771 212 P CB -0.108 30.991 31.700 -1.001 0.000 0.822 213 P HA 0.204 nan 4.420 nan 0.000 0.279 213 P C -0.963 176.265 177.300 -0.121 0.000 1.276 213 P CA -0.241 62.783 63.100 -0.127 0.000 0.801 213 P CB 0.802 32.507 31.700 0.008 0.000 1.127 214 N N 0.507 119.167 118.700 -0.066 0.000 2.354 214 N HA 0.144 4.884 4.740 0.000 0.000 0.287 214 N C 0.296 175.794 175.510 -0.020 0.000 1.016 214 N CA -0.424 52.594 53.050 -0.053 0.000 0.871 214 N CB 1.897 40.352 38.487 -0.053 0.000 1.299 214 N HN 0.365 nan 8.380 nan 0.000 0.482 215 E N 1.282 121.474 120.200 -0.014 0.000 2.265 215 E HA -0.113 4.238 4.350 0.000 0.000 0.196 215 E C 1.819 178.426 176.600 0.013 0.000 0.996 215 E CA 1.091 57.494 56.400 0.006 0.000 0.832 215 E CB 0.050 29.753 29.700 0.006 0.000 0.756 215 E HN 0.782 nan 8.360 nan 0.000 0.491 216 G N 1.451 110.254 108.800 0.005 0.000 2.524 216 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 216 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 216 G C 0.353 175.266 174.900 0.021 0.000 1.239 216 G CA 0.209 45.315 45.100 0.011 0.000 0.798 216 G HN 0.165 nan 8.290 nan 0.000 0.557 217 D N 2.332 122.738 120.400 0.009 0.000 6.161 217 D HA -0.062 4.578 4.640 0.000 0.000 0.164 217 D C -1.773 174.551 176.300 0.040 0.000 1.183 217 D CA 0.397 54.401 54.000 0.007 0.000 0.754 217 D CB 0.544 41.341 40.800 -0.005 0.000 1.406 217 D HN 0.211 nan 8.370 nan 0.000 0.807 218 P HA 0.094 nan 4.420 nan 0.000 0.279 218 P C -0.075 177.301 177.300 0.126 0.000 1.239 218 P CA -0.645 62.511 63.100 0.093 0.000 0.789 218 P CB 0.554 32.299 31.700 0.075 0.000 0.933 219 F N 2.669 122.641 119.950 0.035 0.000 2.646 219 F HA -0.019 4.508 4.527 0.000 0.000 0.363 219 F C 0.463 176.259 175.800 -0.007 0.000 1.143 219 F CA 0.189 58.212 58.000 0.039 0.000 1.356 219 F CB -0.081 38.973 39.000 0.091 0.000 1.055 219 F HN 0.279 nan 8.300 nan 0.000 0.606 220 D N 5.283 124.985 120.400 -1.165 0.000 2.467 220 D HA 0.072 4.712 4.640 0.000 0.000 0.220 220 D C 0.392 175.943 176.300 -1.248 0.000 1.103 220 D CA -0.452 52.931 54.000 -1.027 0.000 0.886 220 D CB -0.287 40.200 40.800 -0.522 0.000 1.025 220 D HN 0.447 nan 8.370 nan 0.000 0.514 221 Y N 1.841 121.676 120.300 -0.775 0.000 2.716 221 Y HA 0.099 4.649 4.550 0.000 0.000 0.302 221 Y C 1.299 177.073 175.900 -0.210 0.000 1.160 221 Y CA 0.460 58.314 58.100 -0.410 0.000 1.362 221 Y CB -0.210 38.179 38.460 -0.119 0.000 0.988 221 Y HN 0.181 nan 8.280 nan 0.000 0.546 222 K N 0.418 120.701 120.400 -0.194 0.000 2.360 222 K HA 0.413 4.733 4.320 0.000 0.000 0.196 222 K C 0.857 177.415 176.600 -0.070 0.000 1.049 222 K CA 0.254 56.520 56.287 -0.035 0.000 1.049 222 K CB 0.331 32.797 32.500 -0.057 0.000 0.881 222 K HN 0.296 nan 8.250 nan 0.000 0.542 223 A N 1.379 124.109 122.820 -0.150 0.000 2.366 223 A HA 0.160 4.480 4.320 0.000 0.000 0.249 223 A C -0.037 177.525 177.584 -0.037 0.000 1.084 223 A CA 0.083 52.060 52.037 -0.100 0.000 0.794 223 A CB 0.430 19.359 19.000 -0.118 0.000 1.034 223 A HN 0.107 nan 8.150 nan 0.000 0.491 224 Q N -0.789 118.987 119.800 -0.040 0.000 2.495 224 Q HA 0.605 4.945 4.340 0.000 0.000 0.283 224 Q C -0.661 175.281 176.000 -0.097 0.000 1.097 224 Q CA -0.904 54.882 55.803 -0.027 0.000 0.836 224 Q CB 2.188 30.924 28.738 -0.003 0.000 1.426 224 Q HN 0.856 nan 8.270 nan 0.000 0.459 225 A N 1.419 124.169 122.820 -0.116 0.000 2.316 225 A HA 0.283 4.603 4.320 0.000 0.000 0.311 225 A C -0.239 177.176 177.584 -0.281 0.000 1.339 225 A CA -0.215 51.649 52.037 -0.288 0.000 0.960 225 A CB -0.473 18.290 19.000 -0.396 0.000 1.152 225 A HN 0.731 nan 8.150 nan 0.000 0.547 226 D N 0.539 120.710 120.400 -0.382 0.000 2.498 226 D HA 0.133 4.773 4.640 0.000 0.000 0.223 226 D C 0.061 176.115 176.300 -0.409 0.000 1.125 226 D CA 0.415 54.257 54.000 -0.263 0.000 0.835 226 D CB 0.410 41.136 40.800 -0.123 0.000 1.086 226 D HN 0.247 nan 8.370 nan 0.000 0.510 227 T N 0.013 114.108 114.554 -0.765 0.000 2.921 227 T HA 0.540 4.890 4.350 0.000 0.000 0.297 227 T C -1.391 172.667 174.700 -1.070 0.000 1.013 227 T CA -0.497 61.181 62.100 -0.703 0.000 0.990 227 T CB 1.300 69.938 68.868 -0.384 0.000 1.023 227 T HN -0.028 nan 8.240 nan 0.000 0.447 228 F N 1.461 121.155 119.950 -0.427 0.000 2.539 228 F HA 0.381 4.908 4.527 0.000 0.000 0.318 228 F C -0.485 174.950 175.800 -0.607 0.000 1.135 228 F CA -1.228 56.484 58.000 -0.479 0.000 0.915 228 F CB 1.505 40.243 39.000 -0.436 0.000 1.176 228 F HN 0.587 nan 8.300 nan 0.000 0.440 229 Y N 4.222 124.437 120.300 -0.141 0.000 2.532 229 Y HA 0.248 4.798 4.550 0.000 0.000 0.337 229 Y C 0.499 176.171 175.900 -0.380 0.000 1.274 229 Y CA -0.484 57.473 58.100 -0.237 0.000 1.817 229 Y CB -0.472 37.857 38.460 -0.218 0.000 1.769 229 Y HN 0.439 nan 8.280 nan 0.000 0.447 230 M N 0.655 119.937 119.600 -0.530 0.000 2.474 230 M HA 0.410 4.890 4.480 0.000 0.000 0.238 230 M C 0.056 175.998 176.300 -0.596 0.000 1.111 230 M CA -0.841 54.078 55.300 -0.634 0.000 1.025 230 M CB 0.806 32.857 32.600 -0.916 0.000 1.348 230 M HN 0.310 nan 8.290 nan 0.000 0.579 231 N N 0.102 118.527 118.700 -0.458 0.000 4.868 231 N HA 0.136 4.876 4.740 0.000 0.000 0.158 231 N C -2.461 173.034 175.510 -0.026 0.000 1.236 231 N CA -0.014 52.952 53.050 -0.141 0.000 0.953 231 N CB 0.633 39.079 38.487 -0.069 0.000 1.653 231 N HN 0.438 nan 8.380 nan 0.000 0.933 232 V N 2.112 122.074 119.914 0.079 0.000 2.617 232 V HA 0.567 4.687 4.120 0.000 0.000 0.298 232 V C 0.500 176.652 176.094 0.097 0.000 1.048 232 V CA -0.540 61.827 62.300 0.111 0.000 0.964 232 V CB 1.817 33.763 31.823 0.206 0.000 1.004 232 V HN 0.590 nan 8.190 nan 0.000 0.466 233 E N 2.156 122.401 120.200 0.076 0.000 2.266 233 E HA 0.586 4.936 4.350 0.000 0.000 0.268 233 E C -1.215 175.422 176.600 0.062 0.000 0.879 233 E CA -0.464 55.974 56.400 0.063 0.000 0.762 233 E CB 2.103 31.831 29.700 0.046 0.000 1.199 233 E HN 0.630 nan 8.360 nan 0.000 0.422 234 S N 2.798 118.532 115.700 0.057 0.000 2.501 234 S HA 0.216 4.686 4.470 0.000 0.000 0.301 234 S C 0.321 174.947 174.600 0.042 0.000 1.096 234 S CA -0.592 57.640 58.200 0.053 0.000 1.063 234 S CB 1.724 64.956 63.200 0.054 0.000 1.042 234 S HN 0.539 nan 8.310 nan 0.000 0.494 235 V N 4.204 124.142 119.914 0.040 0.000 3.052 235 V HA 0.389 4.509 4.120 0.000 0.000 0.254 235 V C 1.312 177.424 176.094 0.029 0.000 1.100 235 V CA 1.971 64.289 62.300 0.031 0.000 1.112 235 V CB -0.257 31.583 31.823 0.028 0.000 0.738 235 V HN 1.408 nan 8.190 nan 0.000 0.469 236 G N -0.099 108.722 108.800 0.034 0.000 2.260 236 G HA2 -0.234 3.726 3.960 0.000 0.000 0.179 236 G HA3 -0.234 3.726 3.960 0.000 0.000 0.179 236 G C 1.022 175.943 174.900 0.035 0.000 1.002 236 G CA 0.776 45.896 45.100 0.033 0.000 0.677 236 G HN 1.092 nan 8.290 nan 0.000 0.486 237 S N -0.744 114.978 115.700 0.037 0.000 2.515 237 S HA 0.494 4.964 4.470 0.000 0.000 0.231 237 S C 0.621 175.246 174.600 0.042 0.000 0.987 237 S CA 1.137 59.361 58.200 0.040 0.000 0.936 237 S CB 0.481 63.707 63.200 0.043 0.000 0.766 237 S HN 0.773 nan 8.310 nan 0.000 0.528 238 I N 2.074 122.669 120.570 0.042 0.000 2.722 238 I HA 0.427 4.597 4.170 0.000 0.000 0.292 238 I C -2.644 173.496 176.117 0.039 0.000 1.267 238 I CA -2.250 59.074 61.300 0.040 0.000 1.036 238 I CB 2.679 40.706 38.000 0.044 0.000 1.281 238 I HN -0.114 nan 8.210 nan 0.000 0.423 239 P HA 0.192 nan 4.420 nan 0.000 0.276 239 P C 0.702 178.025 177.300 0.037 0.000 1.261 239 P CA -0.274 62.846 63.100 0.034 0.000 0.800 239 P CB 1.180 32.897 31.700 0.028 0.000 1.066 240 V N 0.672 120.610 119.914 0.040 0.000 2.244 240 V HA -0.223 3.897 4.120 0.000 0.000 0.244 240 V C 2.303 178.425 176.094 0.046 0.000 1.042 240 V CA 2.417 64.748 62.300 0.051 0.000 1.006 240 V CB -1.765 30.095 31.823 0.061 0.000 0.641 240 V HN 0.565 nan 8.190 nan 0.000 0.446 241 D N -0.050 120.367 120.400 0.027 0.000 2.220 241 D HA -0.301 4.339 4.640 0.000 0.000 0.198 241 D C 1.928 178.230 176.300 0.003 0.000 1.001 241 D CA 1.444 55.442 54.000 -0.003 0.000 0.875 241 D CB -0.458 40.333 40.800 -0.015 0.000 0.921 241 D HN 0.399 nan 8.370 nan 0.000 0.454 242 Q N 0.119 119.930 119.800 0.018 0.000 2.369 242 Q HA 0.039 4.379 4.340 0.000 0.000 0.206 242 Q C 2.379 178.398 176.000 0.032 0.000 0.963 242 Q CA 0.110 55.924 55.803 0.019 0.000 0.894 242 Q CB 0.053 28.804 28.738 0.022 0.000 0.965 242 Q HN 0.318 nan 8.270 nan 0.000 0.475 243 V N -0.489 119.454 119.914 0.048 0.000 2.719 243 V HA -0.128 3.992 4.120 0.000 0.000 0.252 243 V C 2.139 178.275 176.094 0.070 0.000 1.065 243 V CA 0.880 63.218 62.300 0.065 0.000 1.086 243 V CB -0.044 31.828 31.823 0.082 0.000 0.700 243 V HN 0.071 nan 8.190 nan 0.000 0.467 244 V N -1.018 118.933 119.914 0.062 0.000 2.379 244 V HA -0.100 4.020 4.120 0.000 0.000 0.243 244 V C 2.323 178.430 176.094 0.021 0.000 1.035 244 V CA 1.396 63.732 62.300 0.060 0.000 1.035 244 V CB 0.097 31.924 31.823 0.007 0.000 0.673 244 V HN 0.357 nan 8.190 nan 0.000 0.457 245 V N -0.299 119.615 119.914 -0.000 0.000 2.379 245 V HA -0.151 3.969 4.120 0.000 0.000 0.245 245 V C 2.596 178.697 176.094 0.011 0.000 1.044 245 V CA 1.780 64.075 62.300 -0.008 0.000 1.036 245 V CB -0.598 31.216 31.823 -0.015 0.000 0.664 245 V HN 0.413 nan 8.190 nan 0.000 0.453 246 R N -0.256 120.256 120.500 0.020 0.000 2.148 246 R HA -0.099 4.241 4.340 0.000 0.000 0.227 246 R C 2.292 178.612 176.300 0.032 0.000 1.103 246 R CA 1.195 57.309 56.100 0.024 0.000 0.983 246 R CB -0.564 29.753 30.300 0.027 0.000 0.874 246 R HN 0.609 nan 8.270 nan 0.000 0.451 247 G N 1.511 110.336 108.800 0.040 0.000 2.414 247 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 247 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 247 G C 1.340 176.264 174.900 0.040 0.000 1.188 247 G CA 0.415 45.543 45.100 0.048 0.000 0.783 247 G HN 0.080 nan 8.290 nan 0.000 0.537 248 I N 1.947 122.538 120.570 0.035 0.000 2.145 248 I HA -0.208 3.962 4.170 0.000 0.000 0.244 248 I C 2.255 178.383 176.117 0.020 0.000 1.075 248 I CA 1.985 63.300 61.300 0.025 0.000 1.332 248 I CB -1.224 36.784 38.000 0.013 0.000 1.033 248 I HN 0.266 nan 8.210 nan 0.000 0.410 249 D N 0.272 120.683 120.400 0.018 0.000 2.183 249 D HA -0.135 4.505 4.640 0.000 0.000 0.203 249 D C 1.980 178.292 176.300 0.019 0.000 0.969 249 D CA 1.380 55.389 54.000 0.015 0.000 0.842 249 D CB 0.234 41.041 40.800 0.011 0.000 0.957 249 D HN 0.218 nan 8.370 nan 0.000 0.484 250 T N 0.359 114.927 114.554 0.024 0.000 2.904 250 T HA -0.075 4.275 4.350 0.000 0.000 0.267 250 T C 1.662 176.374 174.700 0.021 0.000 1.059 250 T CA 0.202 62.317 62.100 0.026 0.000 1.137 250 T CB -0.195 68.693 68.868 0.033 0.000 0.879 250 T HN 0.065 nan 8.240 nan 0.000 0.467 251 L N 1.797 123.033 121.223 0.021 0.000 1.978 251 L HA -0.191 4.149 4.340 0.000 0.000 0.218 251 L C 2.627 179.505 176.870 0.013 0.000 1.075 251 L CA 1.980 56.830 54.840 0.017 0.000 0.767 251 L CB -1.067 41.003 42.059 0.019 0.000 0.890 251 L HN 0.346 nan 8.230 nan 0.000 0.434 252 Q N -0.895 118.913 119.800 0.014 0.000 2.079 252 Q HA -0.231 4.109 4.340 0.000 0.000 0.200 252 Q C 2.132 178.138 176.000 0.011 0.000 0.974 252 Q CA 1.614 57.423 55.803 0.011 0.000 0.840 252 Q CB -0.091 28.653 28.738 0.010 0.000 0.898 252 Q HN 0.473 nan 8.270 nan 0.000 0.430 253 K N 0.461 120.869 120.400 0.012 0.000 2.211 253 K HA -0.133 4.187 4.320 0.000 0.000 0.204 253 K C 2.111 178.716 176.600 0.008 0.000 1.047 253 K CA 1.438 57.732 56.287 0.012 0.000 0.935 253 K CB 0.058 32.568 32.500 0.016 0.000 0.728 253 K HN 0.184 nan 8.250 nan 0.000 0.452 254 K N 0.390 120.795 120.400 0.007 0.000 1.991 254 K HA -0.147 4.173 4.320 0.000 0.000 0.212 254 K C 1.953 178.554 176.600 0.002 0.000 1.049 254 K CA 1.630 57.918 56.287 0.003 0.000 0.932 254 K CB -0.211 32.291 32.500 0.003 0.000 0.717 254 K HN -0.058 nan 8.250 nan 0.000 0.441 255 V N 0.896 120.812 119.914 0.004 0.000 2.759 255 V HA -0.169 3.952 4.120 0.000 0.000 0.256 255 V C 2.077 178.173 176.094 0.003 0.000 1.080 255 V CA 1.766 64.069 62.300 0.003 0.000 1.101 255 V CB -0.393 31.433 31.823 0.005 0.000 0.698 255 V HN 0.364 nan 8.190 nan 0.000 0.477 256 A N 0.554 123.377 122.820 0.004 0.000 1.975 256 A HA -0.085 4.235 4.320 0.000 0.000 0.215 256 A C 2.461 180.047 177.584 0.003 0.000 1.170 256 A CA 1.315 53.354 52.037 0.004 0.000 0.656 256 A CB -0.527 18.477 19.000 0.006 0.000 0.821 256 A HN 0.629 nan 8.150 nan 0.000 0.449 257 S N -0.215 115.486 115.700 0.002 0.000 2.465 257 S HA -0.107 4.363 4.470 0.000 0.000 0.241 257 S C 1.691 176.289 174.600 -0.002 0.000 1.000 257 S CA 1.227 59.427 58.200 -0.001 0.000 0.964 257 S CB -0.429 62.769 63.200 -0.003 0.000 0.763 257 S HN 0.305 nan 8.310 nan 0.000 0.512 258 I N 1.600 122.169 120.570 -0.001 0.000 2.296 258 I HA 0.057 4.227 4.170 0.000 0.000 0.242 258 I C 2.467 178.584 176.117 -0.000 0.000 1.087 258 I CA 0.634 61.933 61.300 -0.002 0.000 1.393 258 I CB -1.317 36.682 38.000 -0.001 0.000 1.093 258 I HN 0.334 nan 8.210 nan 0.000 0.421 259 L N 0.395 121.619 121.223 0.001 0.000 2.010 259 L HA -0.272 4.068 4.340 0.000 0.000 0.219 259 L C 2.521 179.392 176.870 0.001 0.000 1.077 259 L CA 1.337 56.178 54.840 0.002 0.000 0.773 259 L CB -0.933 41.128 42.059 0.003 0.000 0.892 259 L HN 0.281 nan 8.230 nan 0.000 0.436 260 L N -0.250 120.974 121.223 0.002 0.000 2.447 260 L HA -0.101 4.239 4.340 0.000 0.000 0.225 260 L C 1.875 178.746 176.870 0.001 0.000 1.148 260 L CA 1.959 56.801 54.840 0.002 0.000 0.808 260 L CB -0.556 41.505 42.059 0.003 0.000 0.928 260 L HN 0.164 nan 8.230 nan 0.000 0.448 261 A N -1.936 120.884 122.820 -0.000 0.000 2.390 261 A HA 0.298 4.618 4.320 0.000 0.000 0.225 261 A C 1.902 179.485 177.584 -0.001 0.000 1.232 261 A CA 0.007 52.043 52.037 -0.001 0.000 0.964 261 A CB -0.175 18.823 19.000 -0.003 0.000 1.064 261 A HN 0.341 nan 8.150 nan 0.000 0.525 262 L N -0.283 120.940 121.223 -0.001 0.000 1.970 262 L HA -0.191 4.149 4.340 0.000 0.000 0.212 262 L C 2.675 179.546 176.870 0.000 0.000 1.071 262 L CA 2.066 56.906 54.840 -0.000 0.000 0.751 262 L CB -1.265 40.794 42.059 0.000 0.000 0.889 262 L HN 0.335 nan 8.230 nan 0.000 0.432 263 T N -0.991 113.563 114.554 0.001 0.000 2.653 263 T HA -0.366 3.984 4.350 0.000 0.000 0.267 263 T C 1.687 176.388 174.700 0.001 0.000 1.037 263 T CA 1.961 64.062 62.100 0.001 0.000 1.159 263 T CB -0.262 68.607 68.868 0.002 0.000 0.859 263 T HN 0.275 nan 8.240 nan 0.000 0.449 264 Q N -0.796 119.004 119.800 0.001 0.000 2.282 264 Q HA 0.337 4.677 4.340 0.000 0.000 0.205 264 Q C 1.733 177.733 176.000 0.000 0.000 0.915 264 Q CA 0.056 55.860 55.803 0.001 0.000 0.949 264 Q CB -0.066 28.673 28.738 0.001 0.000 1.035 264 Q HN 0.494 nan 8.270 nan 0.000 0.484 265 M N -0.359 119.241 119.600 -0.000 0.000 2.486 265 M HA 0.031 4.511 4.480 0.000 0.000 0.264 265 M C -0.012 176.288 176.300 -0.000 0.000 1.125 265 M CA 0.301 55.601 55.300 -0.000 0.000 1.144 265 M CB 0.491 33.091 32.600 -0.001 0.000 1.353 265 M HN 0.157 nan 8.290 nan 0.000 0.466 266 D N 0.092 120.492 120.400 0.000 0.000 2.289 266 D HA 0.160 4.800 4.640 0.000 0.000 0.266 266 D C 0.574 176.874 176.300 0.001 0.000 1.243 266 D CA -0.099 53.901 54.000 0.001 0.000 1.019 266 D CB -0.010 40.791 40.800 0.001 0.000 1.126 266 D HN 0.121 nan 8.370 nan 0.000 0.541 267 Q N -1.485 118.315 119.800 0.001 0.000 1.186 267 Q HA -0.146 4.194 4.340 0.000 0.000 0.287 267 Q C -0.906 175.094 176.000 0.001 0.000 1.002 267 Q CA 1.270 57.074 55.803 0.001 0.000 0.792 267 Q CB -0.886 27.853 28.738 0.001 0.000 3.852 267 Q HN 0.492 nan 8.270 nan 0.000 0.457 268 D N 0.000 120.401 120.400 0.001 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 54.001 54.000 0.001 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683