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 2h59_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKEFLDLL NESRLTVTLT GAGISTPSGI PDFRGPNGIY KKYSQNVFDI DATA SEQUENCE DFFYSHPEEF YRFAKEGIFP MLQAKPNLAH VLLAKLEEKG LIEAVITQNI DATA SEQUENCE DRLHQRAGSK KVIELAGNVE EYYcVRCEKK YTVEDVIKKL ESSDVPLcDD DATA SEQUENCE CNSLIRPNIV FFGENLPQDA LREAIGLSSR ASLMIVLGSS LVVYPAAELP DATA SEQUENCE LITVRSGGKL VIVNLGETPF DDIATLKYNM DVVEFARRVM EEGGIS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.548 176.300 0.414 0.000 1.140 1 M CA 0.000 55.436 55.300 0.226 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 K N 1.475 122.038 120.400 0.272 0.000 3.019 2 K HA -0.266 4.016 4.320 -0.063 0.000 0.224 2 K C -0.059 176.624 176.600 0.138 0.000 0.796 2 K CA 1.606 58.000 56.287 0.179 0.000 0.578 2 K CB -0.363 32.200 32.500 0.107 0.000 1.396 2 K HN 0.578 nan 8.250 nan 0.000 0.490 3 M N -3.128 116.584 119.600 0.186 0.000 2.848 3 M HA -0.373 4.069 4.480 -0.063 0.000 0.162 3 M C 1.248 177.655 176.300 0.179 0.000 0.676 3 M CA 2.556 57.931 55.300 0.125 0.000 0.620 3 M CB -2.273 30.305 32.600 -0.036 0.000 2.258 3 M HN 0.286 nan 8.290 nan 0.000 0.266 4 K N 1.306 121.783 120.400 0.128 0.000 2.015 4 K HA -0.121 4.161 4.320 -0.063 0.000 0.216 4 K C 1.697 178.363 176.600 0.110 0.000 1.052 4 K CA 2.643 58.986 56.287 0.093 0.000 0.937 4 K CB -0.517 32.025 32.500 0.069 0.000 0.719 4 K HN 0.658 nan 8.250 nan 0.000 0.446 5 E N -0.981 119.314 120.200 0.159 0.000 2.058 5 E HA -0.206 4.106 4.350 -0.063 0.000 0.194 5 E C 1.970 178.688 176.600 0.196 0.000 0.997 5 E CA 1.462 57.959 56.400 0.161 0.000 0.801 5 E CB -0.349 29.464 29.700 0.188 0.000 0.746 5 E HN 0.384 nan 8.360 nan 0.000 0.450 6 F N 1.492 121.557 119.950 0.191 0.000 2.075 6 F HA -0.189 4.310 4.527 -0.046 0.000 0.297 6 F C 2.023 177.876 175.800 0.089 0.000 1.113 6 F CA 1.352 59.464 58.000 0.186 0.000 1.218 6 F CB -0.352 38.757 39.000 0.181 0.000 0.984 6 F HN -0.099 nan 8.300 nan 0.000 0.472 7 L N 0.048 121.215 121.223 -0.094 0.000 2.083 7 L HA -0.237 4.065 4.340 -0.063 0.000 0.209 7 L C 2.224 178.975 176.870 -0.198 0.000 1.083 7 L CA 1.447 56.157 54.840 -0.216 0.000 0.752 7 L CB -0.910 41.120 42.059 -0.048 0.000 0.899 7 L HN 0.096 nan 8.230 nan 0.000 0.433 8 D N 0.159 120.500 120.400 -0.099 0.000 2.104 8 D HA -0.186 4.416 4.640 -0.063 0.000 0.194 8 D C 2.372 178.609 176.300 -0.105 0.000 0.994 8 D CA 1.316 55.273 54.000 -0.072 0.000 0.830 8 D CB -0.235 40.553 40.800 -0.019 0.000 0.959 8 D HN 0.264 nan 8.370 nan 0.000 0.452 9 L N -0.020 121.125 121.223 -0.131 0.000 2.083 9 L HA -0.150 4.152 4.340 -0.063 0.000 0.209 9 L C 2.441 179.188 176.870 -0.205 0.000 1.083 9 L CA 0.431 55.193 54.840 -0.130 0.000 0.752 9 L CB -0.333 41.681 42.059 -0.074 0.000 0.899 9 L HN 0.081 nan 8.230 nan 0.000 0.433 10 L N 0.176 121.164 121.223 -0.392 0.000 2.056 10 L HA -0.155 4.147 4.340 -0.063 0.000 0.207 10 L C 2.259 179.017 176.870 -0.187 0.000 1.078 10 L CA 1.726 56.346 54.840 -0.367 0.000 0.749 10 L CB -0.671 41.028 42.059 -0.600 0.000 0.901 10 L HN 0.245 nan 8.230 nan 0.000 0.433 11 N N -0.152 118.450 118.700 -0.163 0.000 2.270 11 N HA -0.151 4.551 4.740 -0.063 0.000 0.181 11 N C 1.570 177.038 175.510 -0.069 0.000 1.016 11 N CA 1.245 54.238 53.050 -0.095 0.000 0.870 11 N CB -0.076 38.364 38.487 -0.079 0.000 0.979 11 N HN 0.544 nan 8.380 nan 0.000 0.431 12 E N 0.182 120.340 120.200 -0.070 0.000 2.435 12 E HA 0.037 4.349 4.350 -0.063 0.000 0.195 12 E C 0.249 176.826 176.600 -0.039 0.000 1.029 12 E CA -0.052 56.320 56.400 -0.047 0.000 0.865 12 E CB 0.252 29.929 29.700 -0.040 0.000 0.833 12 E HN 0.023 nan 8.360 nan 0.000 0.510 13 S N 0.623 116.295 115.700 -0.048 0.000 2.523 13 S HA 0.083 4.515 4.470 -0.063 0.000 0.275 13 S C 1.130 175.715 174.600 -0.024 0.000 1.281 13 S CA -0.666 57.514 58.200 -0.033 0.000 1.050 13 S CB 0.760 63.938 63.200 -0.036 0.000 0.937 13 S HN 0.245 nan 8.310 nan 0.000 0.492 14 R N 3.936 124.426 120.500 -0.016 0.000 2.115 14 R HA 0.251 4.553 4.340 -0.063 0.000 0.226 14 R C 0.333 176.628 176.300 -0.010 0.000 1.100 14 R CA 0.450 56.542 56.100 -0.013 0.000 0.980 14 R CB -0.071 30.223 30.300 -0.010 0.000 0.875 14 R HN 0.448 nan 8.270 nan 0.000 0.445 15 L N 1.483 122.701 121.223 -0.007 0.000 2.528 15 L HA 0.421 4.722 4.340 -0.063 0.000 0.267 15 L C -1.780 175.090 176.870 0.001 0.000 0.961 15 L CA -0.155 54.683 54.840 -0.003 0.000 0.866 15 L CB 2.465 44.522 42.059 -0.003 0.000 1.248 15 L HN 0.082 nan 8.230 nan 0.000 0.404 16 T N 4.513 119.070 114.554 0.006 0.000 2.824 16 T HA 0.668 4.979 4.350 -0.063 0.000 0.282 16 T C -0.247 174.466 174.700 0.022 0.000 0.993 16 T CA -0.393 61.719 62.100 0.019 0.000 0.967 16 T CB 2.039 70.922 68.868 0.024 0.000 0.960 16 T HN 0.481 nan 8.240 nan 0.000 0.441 17 V N 0.827 120.756 119.914 0.026 0.000 2.960 17 V HA 0.991 5.073 4.120 -0.063 0.000 0.315 17 V C -0.155 175.954 176.094 0.026 0.000 1.087 17 V CA -1.040 61.269 62.300 0.015 0.000 0.982 17 V CB 1.808 33.632 31.823 0.003 0.000 1.039 17 V HN 0.944 nan 8.190 nan 0.000 0.437 18 T N 1.369 115.927 114.554 0.005 0.000 2.863 18 T HA 0.772 5.084 4.350 -0.063 0.000 0.285 18 T C -0.988 173.698 174.700 -0.023 0.000 1.009 18 T CA -0.546 61.556 62.100 0.004 0.000 0.989 18 T CB 1.651 70.519 68.868 0.001 0.000 1.004 18 T HN 1.148 nan 8.240 nan 0.000 0.455 19 L N 3.004 124.219 121.223 -0.012 0.000 2.349 19 L HA 0.739 5.041 4.340 -0.063 0.000 0.278 19 L C -0.061 176.804 176.870 -0.007 0.000 0.996 19 L CA -0.062 54.768 54.840 -0.016 0.000 0.825 19 L CB 1.753 43.808 42.059 -0.007 0.000 1.243 19 L HN 1.118 nan 8.230 nan 0.000 0.412 20 T N 1.420 115.980 114.554 0.011 0.000 2.912 20 T HA 0.971 5.283 4.350 -0.063 0.000 0.288 20 T C -0.035 174.699 174.700 0.057 0.000 1.030 20 T CA -0.219 61.916 62.100 0.058 0.000 1.020 20 T CB 1.788 70.770 68.868 0.190 0.000 1.056 20 T HN 0.843 nan 8.240 nan 0.000 0.480 21 G N -0.507 108.320 108.800 0.046 0.000 3.105 21 G HA2 0.628 4.550 3.960 -0.063 0.000 0.277 21 G HA3 0.628 4.550 3.960 -0.063 0.000 0.277 21 G C 0.830 175.766 174.900 0.060 0.000 1.375 21 G CA -0.457 44.671 45.100 0.046 0.000 0.962 21 G HN 1.002 nan 8.290 nan 0.000 0.541 22 A N -0.843 122.034 122.820 0.095 0.000 2.070 22 A HA 0.162 4.444 4.320 -0.063 0.000 0.220 22 A C 2.449 180.036 177.584 0.005 0.000 1.159 22 A CA 2.250 54.331 52.037 0.074 0.000 0.656 22 A CB -0.851 18.232 19.000 0.137 0.000 0.800 22 A HN 1.271 nan 8.150 nan 0.000 0.453 23 G N -0.201 108.599 108.800 0.001 0.000 2.462 23 G HA2 -0.211 3.711 3.960 -0.063 0.000 0.220 23 G HA3 -0.211 3.711 3.960 -0.063 0.000 0.220 23 G C 1.426 176.295 174.900 -0.052 0.000 1.121 23 G CA 0.955 46.038 45.100 -0.029 0.000 0.758 23 G HN 0.532 nan 8.290 nan 0.000 0.559 24 I N 0.320 120.854 120.570 -0.060 0.000 2.830 24 I HA -0.035 4.097 4.170 -0.063 0.000 0.263 24 I C 1.831 177.859 176.117 -0.148 0.000 1.230 24 I CA 0.691 61.908 61.300 -0.137 0.000 1.480 24 I CB 0.264 38.162 38.000 -0.170 0.000 1.095 24 I HN 0.080 nan 8.210 nan 0.000 0.455 25 S N -0.765 114.916 115.700 -0.032 0.000 2.523 25 S HA -0.023 4.409 4.470 -0.063 0.000 0.217 25 S C 1.762 176.365 174.600 0.006 0.000 0.996 25 S CA 0.711 58.943 58.200 0.054 0.000 0.921 25 S CB 0.126 63.371 63.200 0.076 0.000 0.829 25 S HN 0.618 nan 8.310 nan 0.000 0.495 26 T N 1.431 115.966 114.554 -0.030 0.000 2.759 26 T HA -0.045 4.267 4.350 -0.063 0.000 0.269 26 T C -0.927 173.760 174.700 -0.022 0.000 1.042 26 T CA 1.214 63.290 62.100 -0.040 0.000 1.140 26 T CB -1.844 66.995 68.868 -0.050 0.000 0.864 26 T HN 0.242 nan 8.240 nan 0.000 0.455 27 P HA 0.117 nan 4.420 nan 0.000 0.225 27 P C 1.249 178.555 177.300 0.011 0.000 1.148 27 P CA 0.717 63.815 63.100 -0.004 0.000 0.779 27 P CB -0.189 31.507 31.700 -0.005 0.000 0.780 28 S N -1.521 114.195 115.700 0.026 0.000 2.593 28 S HA 0.289 4.720 4.470 -0.063 0.000 0.217 28 S C 1.589 176.187 174.600 -0.004 0.000 0.966 28 S CA 0.641 58.855 58.200 0.023 0.000 0.914 28 S CB -0.634 62.591 63.200 0.042 0.000 0.776 28 S HN 0.335 nan 8.310 nan 0.000 0.523 29 G N 1.579 110.371 108.800 -0.014 0.000 2.157 29 G HA2 -0.220 3.702 3.960 -0.063 0.000 0.248 29 G HA3 -0.220 3.702 3.960 -0.063 0.000 0.248 29 G C 0.031 174.905 174.900 -0.044 0.000 0.979 29 G CA -0.319 44.764 45.100 -0.027 0.000 0.650 29 G HN 0.516 nan 8.290 nan 0.000 0.529 30 I N 3.175 123.714 120.570 -0.052 0.000 2.325 30 I HA 0.272 4.404 4.170 -0.063 0.000 0.291 30 I C -1.374 174.667 176.117 -0.126 0.000 1.019 30 I CA -2.144 59.105 61.300 -0.085 0.000 1.302 30 I CB 1.138 39.094 38.000 -0.073 0.000 1.401 30 I HN -0.051 nan 8.210 nan 0.000 0.485 31 P HA 0.065 nan 4.420 nan 0.000 0.272 31 P C -1.068 176.034 177.300 -0.330 0.000 1.230 31 P CA -0.248 62.736 63.100 -0.194 0.000 0.788 31 P CB 0.747 32.338 31.700 -0.182 0.000 0.949 32 D N 0.379 120.609 120.400 -0.284 0.000 2.469 32 D HA 0.159 4.761 4.640 -0.063 0.000 0.278 32 D C 0.633 176.614 176.300 -0.531 0.000 1.231 32 D CA -0.211 53.565 54.000 -0.373 0.000 1.075 32 D CB -0.164 40.561 40.800 -0.125 0.000 1.121 32 D HN 0.241 nan 8.370 nan 0.000 0.571 33 F N -1.550 118.315 119.950 -0.142 0.000 2.453 33 F HA 0.323 4.806 4.527 -0.074 0.000 0.284 33 F C 2.281 177.989 175.800 -0.154 0.000 1.065 33 F CA 0.041 57.848 58.000 -0.323 0.000 1.411 33 F CB 0.217 38.925 39.000 -0.486 0.000 1.131 33 F HN 0.028 nan 8.300 nan 0.000 0.582 34 R N -0.003 120.588 120.500 0.151 0.000 2.476 34 R HA 0.256 4.558 4.340 -0.063 0.000 0.276 34 R C 1.012 177.364 176.300 0.086 0.000 0.941 34 R CA 0.053 56.251 56.100 0.163 0.000 1.088 34 R CB 0.388 30.799 30.300 0.185 0.000 1.216 34 R HN 0.189 nan 8.270 nan 0.000 0.533 35 G N 2.159 110.985 108.800 0.043 0.000 2.684 35 G HA2 0.048 3.970 3.960 -0.063 0.000 0.255 35 G HA3 0.048 3.970 3.960 -0.063 0.000 0.255 35 G C -1.326 173.587 174.900 0.021 0.000 1.219 35 G CA -0.900 44.212 45.100 0.019 0.000 0.901 35 G HN -0.115 nan 8.290 nan 0.000 0.548 36 P HA -0.125 nan 4.420 nan 0.000 0.216 36 P C 1.067 178.374 177.300 0.012 0.000 1.150 36 P CA 2.003 65.111 63.100 0.014 0.000 0.843 36 P CB -0.075 31.628 31.700 0.006 0.000 0.787 37 N N 0.014 118.714 118.700 0.000 0.000 2.321 37 N HA 0.321 5.022 4.740 -0.063 0.000 0.242 37 N C 0.896 176.397 175.510 -0.014 0.000 1.141 37 N CA 0.063 53.111 53.050 -0.004 0.000 0.864 37 N CB -0.311 38.167 38.487 -0.014 0.000 1.100 37 N HN 0.235 nan 8.380 nan 0.000 0.510 38 G N -0.661 108.137 108.800 -0.003 0.000 2.569 38 G HA2 0.422 4.344 3.960 -0.063 0.000 0.249 38 G HA3 0.422 4.344 3.960 -0.063 0.000 0.249 38 G C 1.089 175.990 174.900 0.002 0.000 1.216 38 G CA -0.392 44.689 45.100 -0.033 0.000 0.845 38 G HN 0.354 nan 8.290 nan 0.000 0.568 39 I N -0.139 120.384 120.570 -0.077 0.000 2.248 39 I HA -0.254 3.878 4.170 -0.063 0.000 0.248 39 I C 1.834 178.114 176.117 0.273 0.000 1.107 39 I CA 1.468 62.812 61.300 0.073 0.000 1.373 39 I CB -0.128 37.851 38.000 -0.036 0.000 1.055 39 I HN 0.594 nan 8.210 nan 0.000 0.418 40 Y N 0.331 120.777 120.300 0.244 0.000 2.578 40 Y HA -0.045 4.467 4.550 -0.064 0.000 0.297 40 Y C 2.239 178.207 175.900 0.113 0.000 1.176 40 Y CA -0.327 57.887 58.100 0.191 0.000 1.315 40 Y CB 0.025 38.591 38.460 0.177 0.000 1.031 40 Y HN 0.069 nan 8.280 nan 0.000 0.524 41 K N 0.563 121.100 120.400 0.229 0.000 2.167 41 K HA -0.114 4.168 4.320 -0.063 0.000 0.203 41 K C 1.762 178.413 176.600 0.086 0.000 1.052 41 K CA 0.948 57.311 56.287 0.126 0.000 0.956 41 K CB 0.089 32.639 32.500 0.083 0.000 0.735 41 K HN 0.288 nan 8.250 nan 0.000 0.451 42 K N -0.786 119.682 120.400 0.113 0.000 2.190 42 K HA 0.040 4.322 4.320 -0.063 0.000 0.202 42 K C 0.045 176.571 176.600 -0.124 0.000 1.045 42 K CA 0.345 56.624 56.287 -0.012 0.000 0.976 42 K CB 0.365 32.874 32.500 0.015 0.000 0.849 42 K HN -0.136 nan 8.250 nan 0.000 0.468 43 Y N 0.280 120.664 120.300 0.139 0.000 2.534 43 Y HA 0.301 4.812 4.550 -0.064 0.000 0.329 43 Y C 0.380 176.306 175.900 0.044 0.000 1.154 43 Y CA -0.937 57.211 58.100 0.080 0.000 1.192 43 Y CB 1.652 40.137 38.460 0.043 0.000 1.275 43 Y HN -0.098 nan 8.280 nan 0.000 0.491 44 S N 0.457 116.197 115.700 0.066 0.000 2.617 44 S HA 0.074 4.506 4.470 -0.063 0.000 0.269 44 S C 1.043 175.497 174.600 -0.243 0.000 1.292 44 S CA -0.484 57.649 58.200 -0.112 0.000 1.010 44 S CB 1.015 64.106 63.200 -0.181 0.000 0.944 44 S HN 0.756 nan 8.310 nan 0.000 0.536 45 Q N 2.776 122.277 119.800 -0.499 0.000 2.364 45 Q HA -0.157 4.145 4.340 -0.063 0.000 0.207 45 Q C 1.354 177.163 176.000 -0.319 0.000 0.970 45 Q CA 2.315 57.702 55.803 -0.695 0.000 0.888 45 Q CB -0.865 27.384 28.738 -0.815 0.000 0.951 45 Q HN 0.917 nan 8.270 nan 0.000 0.469 46 N N 0.080 118.589 118.700 -0.318 0.000 2.520 46 N HA -0.155 4.547 4.740 -0.063 0.000 0.185 46 N C 1.546 176.874 175.510 -0.303 0.000 1.068 46 N CA 0.947 53.809 53.050 -0.313 0.000 0.911 46 N CB -0.140 38.084 38.487 -0.439 0.000 0.961 46 N HN 0.283 nan 8.380 nan 0.000 0.446 47 V N -2.889 116.863 119.914 -0.270 0.000 2.720 47 V HA -0.049 4.033 4.120 -0.063 0.000 0.256 47 V C 0.960 177.074 176.094 0.033 0.000 1.082 47 V CA 1.120 63.319 62.300 -0.168 0.000 1.101 47 V CB -1.000 30.481 31.823 -0.570 0.000 0.693 47 V HN 0.146 nan 8.190 nan 0.000 0.479 48 F N 0.600 120.702 119.950 0.252 0.000 2.641 48 F HA 0.427 4.918 4.527 -0.060 0.000 0.302 48 F C 0.506 176.662 175.800 0.594 0.000 1.098 48 F CA -1.356 56.884 58.000 0.399 0.000 1.318 48 F CB -0.212 38.917 39.000 0.215 0.000 1.035 48 F HN 0.184 nan 8.300 nan 0.000 0.551 49 D N 0.433 121.184 120.400 0.586 0.000 2.308 49 D HA 0.053 4.655 4.640 -0.063 0.000 0.251 49 D C 1.591 178.117 176.300 0.378 0.000 1.127 49 D CA -0.028 54.247 54.000 0.459 0.000 0.876 49 D CB 1.573 42.529 40.800 0.261 0.000 1.176 49 D HN 0.011 nan 8.370 nan 0.000 0.446 50 I N 2.626 123.347 120.570 0.252 0.000 2.286 50 I HA -0.248 3.884 4.170 -0.063 0.000 0.248 50 I C 1.822 177.975 176.117 0.061 0.000 1.115 50 I CA 1.537 62.815 61.300 -0.037 0.000 1.392 50 I CB -0.179 37.843 38.000 0.037 0.000 1.065 50 I HN 0.433 nan 8.210 nan 0.000 0.418 51 D N -0.476 120.026 120.400 0.170 0.000 2.117 51 D HA -0.306 4.296 4.640 -0.063 0.000 0.197 51 D C 2.249 178.640 176.300 0.152 0.000 0.987 51 D CA 1.357 55.457 54.000 0.167 0.000 0.829 51 D CB -1.098 39.788 40.800 0.145 0.000 0.961 51 D HN 0.407 nan 8.370 nan 0.000 0.460 52 F N 0.703 120.696 119.950 0.072 0.000 2.171 52 F HA -0.085 4.404 4.527 -0.063 0.000 0.300 52 F C 2.110 177.942 175.800 0.054 0.000 1.090 52 F CA 0.920 58.981 58.000 0.102 0.000 1.293 52 F CB -0.393 38.699 39.000 0.153 0.000 1.013 52 F HN -0.087 nan 8.300 nan 0.000 0.486 53 F N -0.204 119.664 119.950 -0.136 0.000 2.075 53 F HA -0.246 4.244 4.527 -0.062 0.000 0.297 53 F C 1.956 177.512 175.800 -0.407 0.000 1.113 53 F CA 1.826 59.568 58.000 -0.430 0.000 1.218 53 F CB -1.120 37.233 39.000 -1.078 0.000 0.984 53 F HN -0.032 nan 8.300 nan 0.000 0.472 54 Y N 0.458 120.523 120.300 -0.391 0.000 2.242 54 Y HA -0.131 4.382 4.550 -0.062 0.000 0.291 54 Y C 2.864 178.499 175.900 -0.442 0.000 1.137 54 Y CA 1.414 59.252 58.100 -0.436 0.000 1.181 54 Y CB -1.229 37.120 38.460 -0.184 0.000 0.989 54 Y HN 0.059 nan 8.280 nan 0.000 0.527 55 S N -1.420 114.100 115.700 -0.301 0.000 2.382 55 S HA -0.130 4.302 4.470 -0.063 0.000 0.228 55 S C 0.292 174.325 174.600 -0.946 0.000 1.027 55 S CA 1.343 59.178 58.200 -0.608 0.000 0.991 55 S CB -0.206 62.586 63.200 -0.680 0.000 0.823 55 S HN 0.472 nan 8.310 nan 0.000 0.469 56 H N -0.963 117.812 119.070 -0.491 0.000 2.695 56 H HA 0.218 4.736 4.556 -0.064 0.000 0.222 56 H C -2.344 172.710 175.328 -0.456 0.000 1.412 56 H CA -1.414 54.323 56.048 -0.519 0.000 1.347 56 H CB 0.482 29.752 29.762 -0.820 0.000 1.858 56 H HN 0.230 nan 8.280 nan 0.000 0.519 57 P HA -0.199 nan 4.420 nan 0.000 0.215 57 P C 1.696 179.064 177.300 0.113 0.000 1.153 57 P CA 1.330 64.248 63.100 -0.303 0.000 0.853 57 P CB 0.423 31.897 31.700 -0.376 0.000 0.788 58 E N 0.940 121.209 120.200 0.114 0.000 2.187 58 E HA -0.248 4.063 4.350 -0.063 0.000 0.199 58 E C 1.590 178.314 176.600 0.206 0.000 1.004 58 E CA 1.418 57.930 56.400 0.187 0.000 0.813 58 E CB -0.930 28.831 29.700 0.102 0.000 0.736 58 E HN 0.324 nan 8.360 nan 0.000 0.468 59 E N 0.021 120.314 120.200 0.155 0.000 2.046 59 E HA -0.089 4.223 4.350 -0.063 0.000 0.190 59 E C 1.957 178.745 176.600 0.312 0.000 0.982 59 E CA 0.797 57.331 56.400 0.223 0.000 0.800 59 E CB -0.478 29.344 29.700 0.204 0.000 0.756 59 E HN 0.346 nan 8.360 nan 0.000 0.449 60 F N 1.228 121.294 119.950 0.193 0.000 2.065 60 F HA -0.304 4.183 4.527 -0.066 0.000 0.298 60 F C 2.152 178.019 175.800 0.112 0.000 1.112 60 F CA 1.614 59.719 58.000 0.174 0.000 1.212 60 F CB -0.541 38.593 39.000 0.223 0.000 0.975 60 F HN -0.010 nan 8.300 nan 0.000 0.476 61 Y N 0.431 120.908 120.300 0.295 0.000 2.315 61 Y HA -0.176 4.336 4.550 -0.062 0.000 0.288 61 Y C 2.705 178.586 175.900 -0.033 0.000 1.154 61 Y CA 1.657 59.830 58.100 0.121 0.000 1.229 61 Y CB -0.838 37.793 38.460 0.285 0.000 0.980 61 Y HN 0.115 nan 8.280 nan 0.000 0.540 62 R N -0.518 120.080 120.500 0.164 0.000 2.066 62 R HA -0.192 4.110 4.340 -0.063 0.000 0.232 62 R C 2.221 178.526 176.300 0.010 0.000 1.131 62 R CA 1.564 57.732 56.100 0.114 0.000 0.955 62 R CB -0.667 29.736 30.300 0.172 0.000 0.851 62 R HN 0.344 nan 8.270 nan 0.000 0.432 63 F N 1.320 121.144 119.950 -0.210 0.000 2.095 63 F HA -0.133 4.355 4.527 -0.066 0.000 0.298 63 F C 2.032 177.467 175.800 -0.610 0.000 1.104 63 F CA 1.480 59.171 58.000 -0.514 0.000 1.232 63 F CB -0.660 37.879 39.000 -0.767 0.000 0.987 63 F HN 0.094 nan 8.300 nan 0.000 0.475 64 A N 1.048 123.301 122.820 -0.944 0.000 1.986 64 A HA -0.243 4.039 4.320 -0.063 0.000 0.220 64 A C 2.214 179.127 177.584 -1.118 0.000 1.171 64 A CA 1.935 53.243 52.037 -1.215 0.000 0.640 64 A CB -0.686 17.619 19.000 -1.158 0.000 0.811 64 A HN 0.447 nan 8.150 nan 0.000 0.451 65 K N -0.690 119.345 120.400 -0.609 0.000 2.147 65 K HA -0.106 4.176 4.320 -0.063 0.000 0.205 65 K C 2.001 178.456 176.600 -0.241 0.000 1.049 65 K CA 1.665 57.816 56.287 -0.227 0.000 0.936 65 K CB -0.508 31.986 32.500 -0.010 0.000 0.722 65 K HN 0.720 nan 8.250 nan 0.000 0.446 66 E N 0.716 120.687 120.200 -0.382 0.000 2.201 66 E HA 0.071 4.383 4.350 -0.063 0.000 0.193 66 E C 1.977 178.295 176.600 -0.470 0.000 0.957 66 E CA 0.798 57.017 56.400 -0.302 0.000 0.858 66 E CB -0.473 29.141 29.700 -0.143 0.000 0.816 66 E HN 0.407 nan 8.360 nan 0.000 0.475 67 G N -0.911 107.309 108.800 -0.966 0.000 3.020 67 G HA2 0.365 4.287 3.960 -0.063 0.000 0.217 67 G HA3 0.365 4.287 3.960 -0.063 0.000 0.217 67 G C 1.338 175.875 174.900 -0.604 0.000 1.144 67 G CA 0.687 45.185 45.100 -1.003 0.000 0.760 67 G HN 0.398 nan 8.290 nan 0.000 0.548 68 I N -1.593 118.635 120.570 -0.570 0.000 3.685 68 I HA 0.230 4.362 4.170 -0.063 0.000 0.258 68 I C 1.634 177.720 176.117 -0.052 0.000 1.135 68 I CA -0.170 60.969 61.300 -0.268 0.000 1.436 68 I CB 0.060 37.888 38.000 -0.287 0.000 1.670 68 I HN -0.100 nan 8.210 nan 0.000 0.424 69 F N 2.066 121.976 119.950 -0.067 0.000 2.126 69 F HA -0.068 4.422 4.527 -0.063 0.000 0.299 69 F C -0.474 175.308 175.800 -0.031 0.000 1.096 69 F CA 1.028 59.019 58.000 -0.015 0.000 1.255 69 F CB -2.626 36.362 39.000 -0.019 0.000 0.997 69 F HN 0.072 nan 8.300 nan 0.000 0.479 70 P HA -0.192 nan 4.420 nan 0.000 0.220 70 P C 1.840 179.156 177.300 0.026 0.000 1.144 70 P CA 1.478 64.601 63.100 0.038 0.000 0.800 70 P CB -0.321 31.365 31.700 -0.022 0.000 0.772 71 M N -1.602 118.016 119.600 0.030 0.000 2.260 71 M HA -0.166 4.276 4.480 -0.063 0.000 0.261 71 M C 1.794 178.112 176.300 0.029 0.000 1.066 71 M CA 1.582 56.895 55.300 0.021 0.000 1.082 71 M CB -0.888 31.734 32.600 0.038 0.000 1.388 71 M HN -0.007 nan 8.290 nan 0.000 0.419 72 L N -0.110 121.148 121.223 0.059 0.000 2.275 72 L HA -0.206 4.096 4.340 -0.063 0.000 0.215 72 L C 3.050 179.929 176.870 0.016 0.000 1.119 72 L CA 1.468 56.335 54.840 0.044 0.000 0.790 72 L CB -1.025 41.068 42.059 0.056 0.000 0.919 72 L HN 0.465 nan 8.230 nan 0.000 0.443 73 Q N 0.387 120.194 119.800 0.012 0.000 2.408 73 Q HA 0.395 4.697 4.340 -0.063 0.000 0.205 73 Q C 1.187 177.181 176.000 -0.011 0.000 0.919 73 Q CA 0.617 56.419 55.803 -0.001 0.000 0.932 73 Q CB -0.367 28.372 28.738 0.001 0.000 1.058 73 Q HN 0.515 nan 8.270 nan 0.000 0.517 74 A N 0.924 123.734 122.820 -0.017 0.000 2.406 74 A HA 0.553 4.835 4.320 -0.063 0.000 0.243 74 A C 0.061 177.618 177.584 -0.045 0.000 1.082 74 A CA -0.028 51.991 52.037 -0.030 0.000 0.786 74 A CB 0.420 19.397 19.000 -0.037 0.000 1.029 74 A HN 0.475 nan 8.150 nan 0.000 0.495 75 K N 1.044 121.416 120.400 -0.047 0.000 2.385 75 K HA 0.515 4.797 4.320 -0.063 0.000 0.248 75 K C -2.895 173.656 176.600 -0.082 0.000 0.955 75 K CA -1.915 54.336 56.287 -0.060 0.000 0.816 75 K CB 1.676 34.157 32.500 -0.031 0.000 1.250 75 K HN 0.376 nan 8.250 nan 0.000 0.434 76 P HA -0.043 nan 4.420 nan 0.000 0.268 76 P C -1.113 176.237 177.300 0.084 0.000 1.208 76 P CA -0.105 62.909 63.100 -0.143 0.000 0.777 76 P CB 0.350 31.975 31.700 -0.125 0.000 0.875 77 N N 1.033 119.924 118.700 0.319 0.000 2.741 77 N HA 0.251 4.953 4.740 -0.063 0.000 0.310 77 N C 0.472 176.060 175.510 0.130 0.000 1.295 77 N CA -0.771 52.379 53.050 0.167 0.000 0.893 77 N CB -0.267 38.287 38.487 0.111 0.000 1.247 77 N HN 0.090 nan 8.380 nan 0.000 0.596 78 L N -0.639 120.619 121.223 0.058 0.000 2.191 78 L HA 0.101 4.403 4.340 -0.063 0.000 0.212 78 L C 2.098 178.987 176.870 0.032 0.000 1.103 78 L CA 1.828 56.691 54.840 0.039 0.000 0.769 78 L CB -1.078 40.990 42.059 0.015 0.000 0.908 78 L HN 0.819 nan 8.230 nan 0.000 0.438 79 A N -1.438 121.375 122.820 -0.011 0.000 1.930 79 A HA -0.232 4.050 4.320 -0.063 0.000 0.217 79 A C 2.031 179.599 177.584 -0.026 0.000 1.175 79 A CA 1.744 53.757 52.037 -0.040 0.000 0.627 79 A CB -0.887 18.043 19.000 -0.117 0.000 0.815 79 A HN 0.637 nan 8.150 nan 0.000 0.443 80 H N -1.002 118.097 119.070 0.048 0.000 2.357 80 H HA -0.049 4.476 4.556 -0.052 0.000 0.301 80 H C 2.048 177.429 175.328 0.088 0.000 1.082 80 H CA 1.478 57.571 56.048 0.075 0.000 1.342 80 H CB -0.087 29.663 29.762 -0.021 0.000 1.389 80 H HN 0.264 nan 8.280 nan 0.000 0.511 81 V N 0.725 120.745 119.914 0.177 0.000 2.343 81 V HA -0.229 3.853 4.120 -0.063 0.000 0.247 81 V C 2.402 178.548 176.094 0.088 0.000 1.051 81 V CA 1.542 63.907 62.300 0.108 0.000 1.036 81 V CB -0.631 31.235 31.823 0.072 0.000 0.654 81 V HN 0.278 nan 8.190 nan 0.000 0.451 82 L N -0.132 121.136 121.223 0.075 0.000 2.013 82 L HA -0.196 4.106 4.340 -0.063 0.000 0.212 82 L C 2.232 179.154 176.870 0.086 0.000 1.073 82 L CA 2.038 56.916 54.840 0.063 0.000 0.753 82 L CB -0.485 41.605 42.059 0.051 0.000 0.890 82 L HN 0.213 nan 8.230 nan 0.000 0.432 83 L N -0.793 120.499 121.223 0.115 0.000 2.093 83 L HA -0.152 4.150 4.340 -0.063 0.000 0.208 83 L C 2.712 179.636 176.870 0.092 0.000 1.085 83 L CA 1.064 55.971 54.840 0.112 0.000 0.755 83 L CB -1.068 41.070 42.059 0.131 0.000 0.904 83 L HN 0.412 nan 8.230 nan 0.000 0.435 84 A N -0.000 122.884 122.820 0.106 0.000 1.902 84 A HA -0.173 4.109 4.320 -0.063 0.000 0.217 84 A C 2.327 179.944 177.584 0.056 0.000 1.181 84 A CA 1.388 53.473 52.037 0.080 0.000 0.623 84 A CB -0.241 18.810 19.000 0.085 0.000 0.818 84 A HN 0.193 nan 8.150 nan 0.000 0.443 85 K N -0.066 120.366 120.400 0.055 0.000 2.097 85 K HA 0.029 4.311 4.320 -0.063 0.000 0.205 85 K C 1.884 178.506 176.600 0.036 0.000 1.050 85 K CA 0.948 57.258 56.287 0.039 0.000 0.938 85 K CB -0.718 31.801 32.500 0.032 0.000 0.718 85 K HN 0.552 nan 8.250 nan 0.000 0.442 86 L N 0.896 122.148 121.223 0.047 0.000 2.046 86 L HA -0.173 4.129 4.340 -0.063 0.000 0.208 86 L C 2.641 179.533 176.870 0.036 0.000 1.077 86 L CA 1.313 56.181 54.840 0.047 0.000 0.747 86 L CB -0.388 41.717 42.059 0.076 0.000 0.896 86 L HN 0.305 nan 8.230 nan 0.000 0.432 87 E N 0.507 120.729 120.200 0.036 0.000 2.077 87 E HA -0.294 4.018 4.350 -0.063 0.000 0.193 87 E C 2.076 178.687 176.600 0.019 0.000 0.989 87 E CA 1.419 57.834 56.400 0.025 0.000 0.800 87 E CB 0.005 29.719 29.700 0.024 0.000 0.746 87 E HN 0.425 nan 8.360 nan 0.000 0.452 88 E N 0.273 120.486 120.200 0.022 0.000 2.118 88 E HA -0.189 4.123 4.350 -0.063 0.000 0.195 88 E C 1.588 178.195 176.600 0.012 0.000 0.992 88 E CA 1.074 57.484 56.400 0.016 0.000 0.804 88 E CB 0.126 29.837 29.700 0.018 0.000 0.741 88 E HN 0.144 nan 8.360 nan 0.000 0.458 89 K N -0.807 119.600 120.400 0.012 0.000 2.525 89 K HA 0.019 4.301 4.320 -0.063 0.000 0.192 89 K C 0.893 177.495 176.600 0.003 0.000 1.029 89 K CA 0.557 56.848 56.287 0.007 0.000 1.029 89 K CB 0.446 32.950 32.500 0.006 0.000 0.814 89 K HN 0.300 nan 8.250 nan 0.000 0.503 90 G N 1.721 110.524 108.800 0.006 0.000 2.198 90 G HA2 -0.259 3.663 3.960 -0.063 0.000 0.260 90 G HA3 -0.259 3.663 3.960 -0.063 0.000 0.260 90 G C 0.522 175.422 174.900 0.001 0.000 1.025 90 G CA 0.101 45.203 45.100 0.003 0.000 0.769 90 G HN 0.326 nan 8.290 nan 0.000 0.507 91 L N -1.037 120.190 121.223 0.005 0.000 2.585 91 L HA 0.480 4.782 4.340 -0.063 0.000 0.226 91 L C 1.013 177.893 176.870 0.016 0.000 1.113 91 L CA 0.368 55.209 54.840 0.002 0.000 0.876 91 L CB 0.199 42.258 42.059 -0.000 0.000 1.072 91 L HN 0.295 nan 8.230 nan 0.000 0.468 92 I N -1.524 119.060 120.570 0.023 0.000 2.769 92 I HA 0.131 4.263 4.170 -0.063 0.000 0.298 92 I C 0.652 176.777 176.117 0.012 0.000 1.128 92 I CA -0.371 60.944 61.300 0.025 0.000 1.031 92 I CB 2.683 40.708 38.000 0.042 0.000 1.235 92 I HN -0.251 nan 8.210 nan 0.000 0.423 93 E N 3.713 123.917 120.200 0.007 0.000 2.086 93 E HA 0.271 4.583 4.350 -0.063 0.000 0.190 93 E C 0.041 176.638 176.600 -0.005 0.000 0.975 93 E CA 0.903 57.303 56.400 0.000 0.000 0.813 93 E CB 0.458 30.157 29.700 -0.001 0.000 0.768 93 E HN 0.690 nan 8.360 nan 0.000 0.457 94 A N -0.850 121.963 122.820 -0.011 0.000 2.612 94 A HA 0.586 4.868 4.320 -0.063 0.000 0.293 94 A C -1.603 175.952 177.584 -0.049 0.000 1.075 94 A CA -0.619 51.402 52.037 -0.027 0.000 0.680 94 A CB 1.647 20.632 19.000 -0.025 0.000 1.279 94 A HN -0.048 nan 8.150 nan 0.000 0.411 95 V N 1.958 121.817 119.914 -0.092 0.000 2.370 95 V HA 0.403 4.485 4.120 -0.063 0.000 0.283 95 V C -0.410 175.600 176.094 -0.140 0.000 1.023 95 V CA -0.090 62.106 62.300 -0.173 0.000 0.857 95 V CB 1.027 32.625 31.823 -0.374 0.000 0.985 95 V HN 0.626 nan 8.190 nan 0.000 0.443 96 I N 4.326 124.835 120.570 -0.102 0.000 2.321 96 I HA 0.423 4.554 4.170 -0.063 0.000 0.291 96 I C 0.301 176.382 176.117 -0.059 0.000 0.998 96 I CA 0.160 61.422 61.300 -0.064 0.000 1.227 96 I CB 1.738 39.713 38.000 -0.042 0.000 1.368 96 I HN 0.569 nan 8.210 nan 0.000 0.466 97 T N 4.369 118.904 114.554 -0.032 0.000 2.863 97 T HA 0.291 4.603 4.350 -0.063 0.000 0.285 97 T C 0.356 175.059 174.700 0.005 0.000 1.009 97 T CA -0.409 61.706 62.100 0.026 0.000 0.989 97 T CB 1.553 70.506 68.868 0.142 0.000 1.004 97 T HN 0.655 nan 8.240 nan 0.000 0.455 98 Q N 1.930 121.731 119.800 0.002 0.000 2.360 98 Q HA 0.190 4.492 4.340 -0.063 0.000 0.202 98 Q C -0.036 175.942 176.000 -0.037 0.000 0.915 98 Q CA -0.010 55.762 55.803 -0.051 0.000 0.943 98 Q CB 0.296 28.995 28.738 -0.065 0.000 1.064 98 Q HN 0.447 nan 8.270 nan 0.000 0.511 99 N N 0.941 119.662 118.700 0.035 0.000 2.509 99 N HA 0.154 4.856 4.740 -0.063 0.000 0.287 99 N C 0.601 176.129 175.510 0.030 0.000 1.121 99 N CA -0.129 52.953 53.050 0.053 0.000 0.977 99 N CB 1.106 39.647 38.487 0.091 0.000 1.167 99 N HN 0.171 nan 8.380 nan 0.000 0.476 100 I N -2.143 118.439 120.570 0.020 0.000 3.956 100 I HA 0.190 4.322 4.170 -0.063 0.000 0.333 100 I C 0.472 176.609 176.117 0.034 0.000 1.302 100 I CA -0.054 61.254 61.300 0.013 0.000 1.122 100 I CB -0.065 37.930 38.000 -0.010 0.000 1.013 100 I HN 0.217 nan 8.210 nan 0.000 0.405 101 D N 0.679 121.095 120.400 0.027 0.000 2.363 101 D HA -0.107 4.495 4.640 -0.063 0.000 0.226 101 D C 1.093 177.382 176.300 -0.018 0.000 1.020 101 D CA -0.036 53.968 54.000 0.007 0.000 0.892 101 D CB -0.132 40.658 40.800 -0.017 0.000 0.900 101 D HN 0.185 nan 8.370 nan 0.000 0.531 102 R N -0.787 119.712 120.500 -0.002 0.000 4.000 102 R HA -0.188 4.114 4.340 -0.063 0.000 0.348 102 R C 1.000 177.256 176.300 -0.074 0.000 1.204 102 R CA 0.717 56.814 56.100 -0.004 0.000 0.987 102 R CB -2.280 28.027 30.300 0.011 0.000 1.446 102 R HN 0.396 nan 8.270 nan 0.000 0.555 103 L N -0.541 120.566 121.223 -0.194 0.000 2.217 103 L HA -0.111 4.191 4.340 -0.063 0.000 0.211 103 L C 2.368 178.986 176.870 -0.421 0.000 1.107 103 L CA 1.073 55.647 54.840 -0.444 0.000 0.783 103 L CB -0.428 41.128 42.059 -0.838 0.000 0.919 103 L HN 0.271 nan 8.230 nan 0.000 0.442 104 H N 0.047 119.074 119.070 -0.072 0.000 2.326 104 H HA -0.142 4.371 4.556 -0.073 0.000 0.301 104 H C 2.292 177.627 175.328 0.011 0.000 1.081 104 H CA 1.438 57.517 56.048 0.051 0.000 1.334 104 H CB -0.046 29.773 29.762 0.095 0.000 1.385 104 H HN 0.354 nan 8.280 nan 0.000 0.504 105 Q N 0.626 120.500 119.800 0.123 0.000 2.084 105 Q HA -0.062 4.240 4.340 -0.063 0.000 0.202 105 Q C 2.448 178.464 176.000 0.027 0.000 0.978 105 Q CA 1.021 56.863 55.803 0.065 0.000 0.844 105 Q CB -0.081 28.685 28.738 0.047 0.000 0.898 105 Q HN 0.318 nan 8.270 nan 0.000 0.426 106 R N -0.057 120.436 120.500 -0.012 0.000 2.159 106 R HA -0.060 4.242 4.340 -0.063 0.000 0.237 106 R C 1.877 178.163 176.300 -0.024 0.000 1.131 106 R CA 1.134 57.215 56.100 -0.032 0.000 0.982 106 R CB -0.310 29.949 30.300 -0.069 0.000 0.868 106 R HN 0.207 nan 8.270 nan 0.000 0.453 107 A N -0.187 122.625 122.820 -0.014 0.000 2.238 107 A HA 0.202 4.484 4.320 -0.063 0.000 0.208 107 A C 1.414 179.028 177.584 0.050 0.000 1.177 107 A CA 0.870 52.924 52.037 0.029 0.000 0.804 107 A CB 0.042 19.094 19.000 0.086 0.000 0.823 107 A HN 0.458 nan 8.150 nan 0.000 0.482 108 G N -1.447 107.380 108.800 0.045 0.000 2.163 108 G HA2 -0.184 3.738 3.960 -0.063 0.000 0.213 108 G HA3 -0.184 3.738 3.960 -0.063 0.000 0.213 108 G C 0.296 175.227 174.900 0.052 0.000 0.991 108 G CA 0.175 45.301 45.100 0.043 0.000 0.653 108 G HN 0.542 nan 8.290 nan 0.000 0.518 109 S N 0.688 116.433 115.700 0.074 0.000 2.549 109 S HA 0.439 4.871 4.470 -0.063 0.000 0.279 109 S C 1.339 175.965 174.600 0.043 0.000 1.321 109 S CA -0.107 58.132 58.200 0.065 0.000 1.054 109 S CB 1.409 64.660 63.200 0.086 0.000 0.899 109 S HN 0.309 nan 8.310 nan 0.000 0.497 110 K N 2.223 122.639 120.400 0.027 0.000 2.168 110 K HA 0.113 4.395 4.320 -0.063 0.000 0.201 110 K C 0.607 177.214 176.600 0.010 0.000 1.049 110 K CA 0.682 56.980 56.287 0.018 0.000 0.974 110 K CB -0.020 32.488 32.500 0.014 0.000 0.792 110 K HN 0.427 nan 8.250 nan 0.000 0.463 111 K N 1.997 122.398 120.400 0.002 0.000 2.357 111 K HA 0.242 4.524 4.320 -0.063 0.000 0.251 111 K C -1.359 175.228 176.600 -0.023 0.000 1.069 111 K CA -0.144 56.138 56.287 -0.007 0.000 0.994 111 K CB 0.655 33.150 32.500 -0.009 0.000 1.411 111 K HN -0.263 nan 8.250 nan 0.000 0.450 112 V N 6.252 126.156 119.914 -0.016 0.000 2.378 112 V HA 0.386 4.468 4.120 -0.063 0.000 0.288 112 V C -0.182 175.901 176.094 -0.018 0.000 1.016 112 V CA -0.791 61.491 62.300 -0.030 0.000 0.840 112 V CB 1.462 33.291 31.823 0.009 0.000 0.994 112 V HN 0.628 nan 8.190 nan 0.000 0.431 113 I N 4.217 124.768 120.570 -0.031 0.000 2.307 113 I HA 0.343 4.474 4.170 -0.063 0.000 0.289 113 I C 0.354 176.459 176.117 -0.020 0.000 1.021 113 I CA -0.189 61.097 61.300 -0.023 0.000 1.224 113 I CB 1.072 39.056 38.000 -0.027 0.000 1.376 113 I HN 0.619 nan 8.210 nan 0.000 0.470 114 E N 6.626 126.819 120.200 -0.013 0.000 1.963 114 E HA 0.194 4.506 4.350 -0.063 0.000 0.274 114 E C 0.737 177.316 176.600 -0.035 0.000 1.061 114 E CA -0.211 56.182 56.400 -0.013 0.000 0.847 114 E CB 1.027 30.726 29.700 -0.002 0.000 1.083 114 E HN 0.654 nan 8.360 nan 0.000 0.402 115 L N 1.545 122.739 121.223 -0.047 0.000 2.376 115 L HA -0.065 4.237 4.340 -0.063 0.000 0.219 115 L C 1.668 178.476 176.870 -0.102 0.000 1.133 115 L CA 0.720 55.519 54.840 -0.067 0.000 0.816 115 L CB -0.004 42.011 42.059 -0.073 0.000 0.933 115 L HN 0.480 nan 8.230 nan 0.000 0.449 116 A N -0.860 121.891 122.820 -0.115 0.000 2.469 116 A HA 0.529 4.811 4.320 -0.063 0.000 0.245 116 A C 1.079 178.568 177.584 -0.159 0.000 1.221 116 A CA 0.415 52.342 52.037 -0.182 0.000 0.946 116 A CB 0.202 19.058 19.000 -0.239 0.000 1.049 116 A HN 0.396 nan 8.150 nan 0.000 0.529 117 G N 0.485 109.229 108.800 -0.093 0.000 2.568 117 G HA2 -0.023 3.899 3.960 -0.063 0.000 0.222 117 G HA3 -0.023 3.899 3.960 -0.063 0.000 0.222 117 G C -0.511 174.363 174.900 -0.044 0.000 1.321 117 G CA 0.050 45.111 45.100 -0.064 0.000 0.893 117 G HN 1.732 nan 8.290 nan 0.000 0.569 118 N N -2.777 115.907 118.700 -0.026 0.000 2.494 118 N HA 0.551 5.253 4.740 -0.063 0.000 0.270 118 N C 0.349 175.877 175.510 0.030 0.000 1.285 118 N CA 0.046 53.102 53.050 0.009 0.000 0.812 118 N CB 1.853 40.359 38.487 0.030 0.000 1.557 118 N HN 1.217 nan 8.380 nan 0.000 0.487 119 V N 0.048 120.008 119.914 0.076 0.000 2.970 119 V HA -0.020 4.062 4.120 -0.063 0.000 0.260 119 V C 1.271 177.510 176.094 0.243 0.000 1.100 119 V CA 1.734 64.127 62.300 0.154 0.000 1.122 119 V CB -0.683 31.234 31.823 0.156 0.000 0.721 119 V HN 0.784 nan 8.190 nan 0.000 0.483 120 E N 0.035 120.346 120.200 0.186 0.000 2.250 120 E HA 0.088 4.400 4.350 -0.063 0.000 0.192 120 E C 0.681 177.464 176.600 0.304 0.000 0.986 120 E CA 0.285 56.819 56.400 0.223 0.000 0.849 120 E CB 0.273 30.056 29.700 0.138 0.000 0.797 120 E HN 0.708 nan 8.360 nan 0.000 0.482 121 E N -0.669 119.671 120.200 0.233 0.000 2.179 121 E HA 0.396 4.707 4.350 -0.063 0.000 0.275 121 E C -1.141 175.595 176.600 0.227 0.000 0.945 121 E CA -0.468 56.089 56.400 0.261 0.000 0.792 121 E CB 1.510 31.310 29.700 0.166 0.000 1.125 121 E HN 0.033 nan 8.360 nan 0.000 0.397 122 Y N 0.854 121.339 120.300 0.308 0.000 2.609 122 Y HA 0.489 5.002 4.550 -0.063 0.000 0.342 122 Y C -0.955 175.228 175.900 0.472 0.000 1.058 122 Y CA -0.929 57.371 58.100 0.334 0.000 1.055 122 Y CB 1.842 40.483 38.460 0.301 0.000 1.292 122 Y HN 0.505 nan 8.280 nan 0.000 0.476 123 Y N -1.710 118.840 120.300 0.416 0.000 2.565 123 Y HA 0.523 5.034 4.550 -0.065 0.000 0.330 123 Y C -1.224 174.887 175.900 0.351 0.000 1.150 123 Y CA -1.850 56.472 58.100 0.369 0.000 1.055 123 Y CB 0.078 38.669 38.460 0.219 0.000 1.337 123 Y HN 0.761 nan 8.280 nan 0.000 0.457 124 c N 2.728 121.601 118.600 0.455 0.000 2.662 124 c HA 0.272 4.804 4.570 -0.063 0.000 0.420 124 c C 1.873 176.137 174.090 0.290 0.000 1.314 124 c CA 0.136 56.645 56.329 0.301 0.000 1.963 124 c CB 0.224 42.915 42.510 0.302 0.000 2.686 124 c HN 0.811 nan 8.230 nan 0.000 0.609 125 V N 6.247 126.285 119.914 0.208 0.000 2.626 125 V HA -0.105 3.977 4.120 -0.063 0.000 0.252 125 V C 2.378 178.597 176.094 0.209 0.000 1.067 125 V CA 1.664 64.106 62.300 0.236 0.000 1.081 125 V CB -0.925 31.057 31.823 0.264 0.000 0.686 125 V HN 0.805 nan 8.190 nan 0.000 0.468 126 R N 0.405 121.004 120.500 0.165 0.000 2.041 126 R HA -0.004 4.298 4.340 -0.063 0.000 0.221 126 R C 2.222 178.595 176.300 0.122 0.000 1.196 126 R CA 1.730 57.899 56.100 0.115 0.000 0.969 126 R CB -0.704 29.646 30.300 0.084 0.000 0.858 126 R HN 0.656 nan 8.270 nan 0.000 0.444 127 C N 0.508 119.887 119.300 0.132 0.000 2.754 127 C HA 0.332 4.754 4.460 -0.063 0.000 0.276 127 C C 0.107 175.176 174.990 0.132 0.000 1.264 127 C CA -0.472 58.613 59.018 0.111 0.000 1.700 127 C CB -0.919 26.878 27.740 0.094 0.000 1.885 127 C HN 0.589 nan 8.230 nan 0.000 0.607 128 E N 0.467 120.790 120.200 0.206 0.000 2.539 128 E HA -0.275 4.037 4.350 -0.063 0.000 0.253 128 E C 0.144 176.863 176.600 0.200 0.000 1.145 128 E CA 0.778 57.324 56.400 0.244 0.000 0.738 128 E CB -1.075 28.683 29.700 0.097 0.000 1.308 128 E HN 0.858 nan 8.360 nan 0.000 0.409 129 K N 1.813 122.340 120.400 0.212 0.000 2.451 129 K HA 0.056 4.338 4.320 -0.063 0.000 0.280 129 K C -0.135 176.559 176.600 0.157 0.000 1.020 129 K CA 0.221 56.581 56.287 0.122 0.000 1.008 129 K CB 0.538 33.101 32.500 0.105 0.000 0.917 129 K HN -0.016 nan 8.250 nan 0.000 0.478 130 K N 3.198 123.602 120.400 0.007 0.000 2.218 130 K HA 0.174 4.456 4.320 -0.063 0.000 0.276 130 K C -0.992 175.507 176.600 -0.167 0.000 1.022 130 K CA -0.183 56.140 56.287 0.060 0.000 0.946 130 K CB 0.616 33.138 32.500 0.036 0.000 1.000 130 K HN 0.387 nan 8.250 nan 0.000 0.468 131 Y N -0.464 119.962 120.300 0.210 0.000 2.562 131 Y HA 0.154 4.666 4.550 -0.064 0.000 0.345 131 Y C 0.418 176.434 175.900 0.192 0.000 1.045 131 Y CA -0.920 57.278 58.100 0.163 0.000 1.028 131 Y CB 2.133 40.682 38.460 0.148 0.000 1.297 131 Y HN 0.666 nan 8.280 nan 0.000 0.463 132 T N -2.061 112.654 114.554 0.268 0.000 2.874 132 T HA 0.231 4.543 4.350 -0.063 0.000 0.281 132 T C 0.968 175.743 174.700 0.126 0.000 0.994 132 T CA -0.440 61.780 62.100 0.201 0.000 1.015 132 T CB 1.431 70.363 68.868 0.105 0.000 1.028 132 T HN 0.578 nan 8.240 nan 0.000 0.523 133 V N 1.173 121.176 119.914 0.148 0.000 2.407 133 V HA -0.127 3.955 4.120 -0.063 0.000 0.248 133 V C 2.389 178.336 176.094 -0.244 0.000 1.055 133 V CA 2.263 64.540 62.300 -0.039 0.000 1.049 133 V CB -0.994 30.966 31.823 0.228 0.000 0.662 133 V HN 0.982 nan 8.190 nan 0.000 0.455 134 E N 0.161 120.288 120.200 -0.121 0.000 2.110 134 E HA -0.197 4.115 4.350 -0.063 0.000 0.193 134 E C 1.935 178.447 176.600 -0.146 0.000 0.988 134 E CA 1.638 57.951 56.400 -0.144 0.000 0.804 134 E CB -0.323 29.337 29.700 -0.066 0.000 0.745 134 E HN 0.657 nan 8.360 nan 0.000 0.458 135 D N -0.152 120.200 120.400 -0.080 0.000 2.104 135 D HA -0.132 4.470 4.640 -0.063 0.000 0.194 135 D C 1.981 178.181 176.300 -0.165 0.000 0.994 135 D CA 0.978 54.955 54.000 -0.038 0.000 0.830 135 D CB -0.290 40.603 40.800 0.155 0.000 0.959 135 D HN 0.056 nan 8.370 nan 0.000 0.452 136 V N 1.088 120.820 119.914 -0.304 0.000 2.379 136 V HA -0.165 3.916 4.120 -0.063 0.000 0.245 136 V C 2.536 178.376 176.094 -0.424 0.000 1.044 136 V CA 0.850 62.884 62.300 -0.443 0.000 1.036 136 V CB -0.296 31.095 31.823 -0.720 0.000 0.664 136 V HN 0.165 nan 8.190 nan 0.000 0.453 137 I N -0.125 120.123 120.570 -0.537 0.000 2.208 137 I HA -0.305 3.827 4.170 -0.063 0.000 0.245 137 I C 2.616 178.570 176.117 -0.272 0.000 1.097 137 I CA 1.809 62.788 61.300 -0.537 0.000 1.363 137 I CB -0.406 37.214 38.000 -0.633 0.000 1.051 137 I HN 0.287 nan 8.210 nan 0.000 0.413 138 K N 1.533 121.804 120.400 -0.214 0.000 1.985 138 K HA -0.213 4.069 4.320 -0.063 0.000 0.210 138 K C 2.068 178.593 176.600 -0.125 0.000 1.047 138 K CA 1.571 57.777 56.287 -0.135 0.000 0.932 138 K CB -0.060 32.379 32.500 -0.101 0.000 0.716 138 K HN 0.221 nan 8.250 nan 0.000 0.439 139 K N 0.607 120.915 120.400 -0.152 0.000 2.228 139 K HA -0.156 4.125 4.320 -0.063 0.000 0.205 139 K C 1.897 178.417 176.600 -0.134 0.000 1.045 139 K CA 1.122 57.321 56.287 -0.147 0.000 0.931 139 K CB -0.179 32.199 32.500 -0.204 0.000 0.727 139 K HN 0.281 nan 8.250 nan 0.000 0.458 140 L N 0.798 121.936 121.223 -0.142 0.000 2.599 140 L HA -0.012 4.290 4.340 -0.063 0.000 0.230 140 L C 1.443 178.287 176.870 -0.044 0.000 1.141 140 L CA 0.345 55.133 54.840 -0.086 0.000 0.877 140 L CB -0.102 41.930 42.059 -0.045 0.000 1.009 140 L HN 0.161 nan 8.230 nan 0.000 0.447 141 E N -0.429 119.737 120.200 -0.057 0.000 2.478 141 E HA -0.047 4.264 4.350 -0.063 0.000 0.194 141 E C 1.405 177.989 176.600 -0.028 0.000 1.045 141 E CA 0.811 57.189 56.400 -0.036 0.000 0.868 141 E CB 0.329 30.004 29.700 -0.042 0.000 0.885 141 E HN 0.375 nan 8.360 nan 0.000 0.505 142 S N -1.101 114.578 115.700 -0.035 0.000 2.960 142 S HA 0.245 4.677 4.470 -0.063 0.000 0.256 142 S C -0.123 174.461 174.600 -0.028 0.000 1.017 142 S CA -0.463 57.720 58.200 -0.028 0.000 1.144 142 S CB 1.053 64.236 63.200 -0.030 0.000 1.109 142 S HN -0.001 nan 8.310 nan 0.000 0.638 143 S N -0.422 115.260 115.700 -0.030 0.000 2.597 143 S HA 0.417 4.849 4.470 -0.063 0.000 0.274 143 S C -1.112 173.475 174.600 -0.023 0.000 1.132 143 S CA -0.424 57.758 58.200 -0.031 0.000 0.835 143 S CB 0.885 64.054 63.200 -0.051 0.000 1.092 143 S HN 0.046 nan 8.310 nan 0.000 0.457 144 D N 0.587 120.984 120.400 -0.006 0.000 2.213 144 D HA 0.122 4.723 4.640 -0.063 0.000 0.205 144 D C 0.791 177.108 176.300 0.028 0.000 0.961 144 D CA 1.631 55.648 54.000 0.027 0.000 0.853 144 D CB 0.231 41.056 40.800 0.043 0.000 0.967 144 D HN 0.550 nan 8.370 nan 0.000 0.496 145 V N -0.940 118.961 119.914 -0.022 0.000 2.588 145 V HA 0.557 4.639 4.120 -0.063 0.000 0.304 145 V C -2.895 173.104 176.094 -0.158 0.000 1.042 145 V CA -2.254 60.013 62.300 -0.054 0.000 0.877 145 V CB 2.319 34.157 31.823 0.023 0.000 0.996 145 V HN -0.210 nan 8.190 nan 0.000 0.425 146 P HA 0.455 nan 4.420 nan 0.000 0.280 146 P C -1.277 175.911 177.300 -0.186 0.000 1.244 146 P CA -0.167 62.762 63.100 -0.286 0.000 0.784 146 P CB 1.322 32.766 31.700 -0.428 0.000 0.913 147 L N 3.050 124.177 121.223 -0.160 0.000 2.333 147 L HA 0.381 4.683 4.340 -0.063 0.000 0.269 147 L C 0.879 177.687 176.870 -0.103 0.000 1.010 147 L CA -1.066 53.718 54.840 -0.093 0.000 0.818 147 L CB 0.893 42.927 42.059 -0.041 0.000 1.306 147 L HN 0.561 nan 8.230 nan 0.000 0.430 148 c N -0.707 117.891 118.600 -0.003 0.000 2.745 148 c HA 0.148 4.680 4.570 -0.063 0.000 0.387 148 c C 1.552 175.736 174.090 0.156 0.000 1.312 148 c CA -0.720 55.695 56.329 0.144 0.000 2.204 148 c CB 0.252 42.916 42.510 0.256 0.000 2.686 148 c HN 0.802 nan 8.230 nan 0.000 0.705 149 D N 0.379 120.940 120.400 0.267 0.000 2.249 149 D HA -0.045 4.557 4.640 -0.063 0.000 0.205 149 D C 1.259 177.624 176.300 0.107 0.000 0.962 149 D CA 1.254 55.352 54.000 0.163 0.000 0.860 149 D CB -0.081 40.823 40.800 0.173 0.000 0.955 149 D HN 0.662 nan 8.370 nan 0.000 0.505 150 D N 0.215 120.685 120.400 0.116 0.000 2.355 150 D HA -0.052 4.550 4.640 -0.063 0.000 0.233 150 D C 2.315 178.658 176.300 0.072 0.000 0.997 150 D CA 0.637 54.685 54.000 0.079 0.000 0.920 150 D CB -0.735 40.108 40.800 0.071 0.000 1.063 150 D HN 0.272 nan 8.370 nan 0.000 0.465 151 C N 0.087 119.440 119.300 0.088 0.000 2.468 151 C HA 0.198 4.620 4.460 -0.063 0.000 0.277 151 C C 1.370 176.395 174.990 0.059 0.000 1.400 151 C CA -0.105 58.956 59.018 0.072 0.000 1.770 151 C CB -1.370 26.421 27.740 0.086 0.000 1.905 151 C HN 0.425 nan 8.230 nan 0.000 0.519 152 N N 0.417 119.156 118.700 0.064 0.000 2.815 152 N HA -0.204 4.498 4.740 -0.063 0.000 0.247 152 N C 0.143 175.673 175.510 0.033 0.000 1.030 152 N CA 0.977 54.052 53.050 0.042 0.000 0.881 152 N CB -1.462 37.041 38.487 0.027 0.000 1.134 152 N HN 0.724 nan 8.380 nan 0.000 0.582 153 S N -1.111 114.619 115.700 0.050 0.000 2.632 153 S HA 0.488 4.920 4.470 -0.063 0.000 0.267 153 S C 0.010 174.638 174.600 0.047 0.000 1.193 153 S CA -0.457 57.769 58.200 0.044 0.000 1.003 153 S CB 0.355 63.587 63.200 0.053 0.000 1.073 153 S HN 0.354 nan 8.310 nan 0.000 0.553 154 L N 1.957 123.214 121.223 0.056 0.000 2.490 154 L HA 0.381 4.683 4.340 -0.063 0.000 0.274 154 L C -0.698 176.248 176.870 0.126 0.000 1.201 154 L CA 0.742 55.627 54.840 0.076 0.000 0.869 154 L CB -0.251 41.849 42.059 0.069 0.000 1.123 154 L HN 0.493 nan 8.230 nan 0.000 0.484 155 I N 5.452 126.096 120.570 0.124 0.000 2.353 155 I HA 0.416 4.548 4.170 -0.063 0.000 0.293 155 I C 0.058 176.416 176.117 0.401 0.000 0.992 155 I CA -0.577 60.819 61.300 0.160 0.000 1.268 155 I CB 0.960 38.932 38.000 -0.047 0.000 1.387 155 I HN 0.685 nan 8.210 nan 0.000 0.478 156 R N 7.075 127.713 120.500 0.230 0.000 2.778 156 R HA 0.690 4.992 4.340 -0.063 0.000 0.277 156 R C -2.977 173.265 176.300 -0.095 0.000 0.977 156 R CA -1.973 54.194 56.100 0.111 0.000 0.950 156 R CB 1.440 31.588 30.300 -0.254 0.000 1.165 156 R HN 0.178 nan 8.270 nan 0.000 0.474 157 P HA 0.027 nan 4.420 nan 0.000 0.274 157 P C -0.897 176.180 177.300 -0.372 0.000 1.231 157 P CA -0.455 62.181 63.100 -0.772 0.000 0.790 157 P CB 0.602 31.944 31.700 -0.598 0.000 0.951 158 N N 1.842 120.412 118.700 -0.217 0.000 3.303 158 N HA 0.157 4.859 4.740 -0.063 0.000 0.304 158 N C -0.208 175.263 175.510 -0.065 0.000 1.302 158 N CA -0.362 52.723 53.050 0.059 0.000 1.213 158 N CB -1.266 37.311 38.487 0.150 0.000 1.481 158 N HN 0.362 nan 8.380 nan 0.000 0.546 159 I N -2.479 118.002 120.570 -0.150 0.000 2.957 159 I HA 0.584 4.716 4.170 -0.063 0.000 0.310 159 I C -0.783 175.186 176.117 -0.248 0.000 1.063 159 I CA -1.178 59.975 61.300 -0.245 0.000 1.033 159 I CB 1.856 39.639 38.000 -0.362 0.000 1.230 159 I HN -0.312 nan 8.210 nan 0.000 0.447 160 V N 4.220 123.954 119.914 -0.300 0.000 2.385 160 V HA 0.315 4.397 4.120 -0.063 0.000 0.269 160 V C -0.147 175.720 176.094 -0.378 0.000 1.043 160 V CA -0.052 62.116 62.300 -0.220 0.000 0.906 160 V CB 0.383 32.083 31.823 -0.204 0.000 0.995 160 V HN 0.465 nan 8.190 nan 0.000 0.467 161 F N 3.603 123.418 119.950 -0.225 0.000 2.380 161 F HA 0.467 4.958 4.527 -0.060 0.000 0.325 161 F C 0.568 176.287 175.800 -0.136 0.000 1.136 161 F CA -0.385 57.524 58.000 -0.150 0.000 1.171 161 F CB 0.507 39.450 39.000 -0.095 0.000 1.230 161 F HN 0.310 nan 8.300 nan 0.000 0.554 162 F N 1.261 121.308 119.950 0.161 0.000 2.629 162 F HA 0.279 4.765 4.527 -0.067 0.000 0.377 162 F C 1.307 177.181 175.800 0.124 0.000 1.101 162 F CA 1.224 59.285 58.000 0.102 0.000 1.301 162 F CB -0.200 38.853 39.000 0.089 0.000 1.062 162 F HN 0.673 nan 8.300 nan 0.000 0.583 163 G N 1.554 110.520 108.800 0.277 0.000 2.176 163 G HA2 -0.245 3.676 3.960 -0.063 0.000 0.253 163 G HA3 -0.245 3.676 3.960 -0.063 0.000 0.253 163 G C 0.032 175.017 174.900 0.142 0.000 0.979 163 G CA -0.114 45.099 45.100 0.189 0.000 0.641 163 G HN 0.581 nan 8.290 nan 0.000 0.530 164 E N 0.271 120.547 120.200 0.126 0.000 2.222 164 E HA 0.410 4.722 4.350 -0.063 0.000 0.272 164 E C -0.008 176.627 176.600 0.058 0.000 0.982 164 E CA -0.798 55.659 56.400 0.096 0.000 0.842 164 E CB 0.842 30.604 29.700 0.103 0.000 1.144 164 E HN 0.419 nan 8.360 nan 0.000 0.397 165 N N 1.102 119.834 118.700 0.053 0.000 2.492 165 N HA 0.047 4.749 4.740 -0.063 0.000 0.260 165 N C -0.687 174.831 175.510 0.013 0.000 1.215 165 N CA -0.395 52.675 53.050 0.033 0.000 0.923 165 N CB 0.441 38.949 38.487 0.035 0.000 1.092 165 N HN 0.146 nan 8.380 nan 0.000 0.448 166 L N 2.890 124.111 121.223 -0.004 0.000 2.464 166 L HA 0.230 4.532 4.340 -0.063 0.000 0.264 166 L C -1.703 175.160 176.870 -0.013 0.000 1.199 166 L CA -1.344 53.482 54.840 -0.024 0.000 0.818 166 L CB -0.339 41.701 42.059 -0.033 0.000 1.102 166 L HN 0.494 nan 8.230 nan 0.000 0.473 167 P HA -0.009 nan 4.420 nan 0.000 0.262 167 P C -0.275 177.019 177.300 -0.011 0.000 1.182 167 P CA 0.082 63.173 63.100 -0.014 0.000 0.761 167 P CB 0.485 32.172 31.700 -0.021 0.000 0.795 168 Q N 1.653 121.449 119.800 -0.006 0.000 2.016 168 Q HA -0.153 4.149 4.340 -0.063 0.000 0.200 168 Q C 1.220 177.217 176.000 -0.006 0.000 0.978 168 Q CA 1.516 57.317 55.803 -0.003 0.000 0.833 168 Q CB -0.107 28.631 28.738 -0.001 0.000 0.895 168 Q HN 0.515 nan 8.270 nan 0.000 0.427 169 D N 0.454 120.849 120.400 -0.008 0.000 2.144 169 D HA -0.090 4.512 4.640 -0.063 0.000 0.200 169 D C 1.757 178.051 176.300 -0.010 0.000 0.978 169 D CA 1.220 55.215 54.000 -0.008 0.000 0.833 169 D CB -0.172 40.622 40.800 -0.009 0.000 0.961 169 D HN 0.236 nan 8.370 nan 0.000 0.470 170 A N 0.864 123.677 122.820 -0.013 0.000 1.877 170 A HA -0.131 4.151 4.320 -0.063 0.000 0.216 170 A C 2.160 179.735 177.584 -0.016 0.000 1.186 170 A CA 0.982 53.010 52.037 -0.016 0.000 0.620 170 A CB -0.747 18.241 19.000 -0.020 0.000 0.822 170 A HN 0.235 nan 8.150 nan 0.000 0.443 171 L N -0.210 121.004 121.223 -0.015 0.000 2.046 171 L HA -0.101 4.201 4.340 -0.063 0.000 0.208 171 L C 2.427 179.293 176.870 -0.007 0.000 1.077 171 L CA 2.325 57.158 54.840 -0.012 0.000 0.747 171 L CB -0.596 41.458 42.059 -0.008 0.000 0.896 171 L HN 0.455 nan 8.230 nan 0.000 0.432 172 R N -0.545 119.952 120.500 -0.005 0.000 2.081 172 R HA -0.223 4.079 4.340 -0.063 0.000 0.235 172 R C 2.356 178.653 176.300 -0.005 0.000 1.131 172 R CA 1.859 57.957 56.100 -0.003 0.000 0.960 172 R CB -0.281 30.018 30.300 -0.003 0.000 0.856 172 R HN 0.583 nan 8.270 nan 0.000 0.436 173 E N -0.377 119.818 120.200 -0.007 0.000 2.077 173 E HA -0.200 4.112 4.350 -0.063 0.000 0.193 173 E C 1.767 178.361 176.600 -0.010 0.000 0.989 173 E CA 1.208 57.603 56.400 -0.009 0.000 0.800 173 E CB -0.095 29.599 29.700 -0.010 0.000 0.746 173 E HN 0.473 nan 8.360 nan 0.000 0.452 174 A N 0.819 123.632 122.820 -0.012 0.000 1.902 174 A HA -0.169 4.113 4.320 -0.063 0.000 0.217 174 A C 2.132 179.710 177.584 -0.010 0.000 1.181 174 A CA 1.338 53.367 52.037 -0.014 0.000 0.623 174 A CB -0.573 18.416 19.000 -0.018 0.000 0.818 174 A HN 0.318 nan 8.150 nan 0.000 0.443 175 I N -0.393 120.173 120.570 -0.007 0.000 2.252 175 I HA -0.160 3.972 4.170 -0.063 0.000 0.245 175 I C 2.689 178.804 176.117 -0.004 0.000 1.102 175 I CA 1.028 62.326 61.300 -0.003 0.000 1.385 175 I CB -0.549 37.452 38.000 0.001 0.000 1.064 175 I HN 0.386 nan 8.210 nan 0.000 0.414 176 G N 1.105 109.902 108.800 -0.004 0.000 2.453 176 G HA2 -0.206 3.716 3.960 -0.063 0.000 0.215 176 G HA3 -0.206 3.716 3.960 -0.063 0.000 0.215 176 G C 1.677 176.574 174.900 -0.005 0.000 1.201 176 G CA 0.614 45.711 45.100 -0.004 0.000 0.784 176 G HN 0.248 nan 8.290 nan 0.000 0.545 177 L N 0.756 121.975 121.223 -0.006 0.000 2.013 177 L HA -0.157 4.144 4.340 -0.063 0.000 0.212 177 L C 3.232 180.099 176.870 -0.006 0.000 1.073 177 L CA 1.573 56.409 54.840 -0.006 0.000 0.753 177 L CB -0.499 41.555 42.059 -0.008 0.000 0.890 177 L HN 0.201 nan 8.230 nan 0.000 0.432 178 S N -0.431 115.265 115.700 -0.006 0.000 2.382 178 S HA -0.156 4.276 4.470 -0.063 0.000 0.228 178 S C 2.146 176.742 174.600 -0.008 0.000 1.027 178 S CA 1.463 59.659 58.200 -0.006 0.000 0.991 178 S CB -0.229 62.966 63.200 -0.008 0.000 0.823 178 S HN 0.641 nan 8.310 nan 0.000 0.469 179 S N 1.757 117.453 115.700 -0.007 0.000 2.436 179 S HA 0.064 4.496 4.470 -0.063 0.000 0.228 179 S C 1.612 176.207 174.600 -0.007 0.000 1.014 179 S CA 0.228 58.423 58.200 -0.008 0.000 0.950 179 S CB -0.228 62.968 63.200 -0.007 0.000 0.784 179 S HN 0.422 nan 8.310 nan 0.000 0.504 180 R N 1.332 121.829 120.500 -0.006 0.000 2.276 180 R HA 0.385 4.687 4.340 -0.063 0.000 0.196 180 R C 0.729 177.027 176.300 -0.004 0.000 0.961 180 R CA 0.438 56.535 56.100 -0.005 0.000 1.024 180 R CB -0.179 30.119 30.300 -0.005 0.000 0.940 180 R HN 0.471 nan 8.270 nan 0.000 0.480 181 A N 1.269 124.087 122.820 -0.003 0.000 2.450 181 A HA 0.116 4.398 4.320 -0.063 0.000 0.255 181 A C 1.137 178.721 177.584 -0.000 0.000 1.096 181 A CA -0.174 51.863 52.037 -0.000 0.000 0.778 181 A CB 0.495 19.498 19.000 0.004 0.000 1.031 181 A HN 0.317 nan 8.150 nan 0.000 0.494 182 S N 1.579 117.279 115.700 0.000 0.000 2.501 182 S HA 0.236 4.668 4.470 -0.063 0.000 0.220 182 S C 0.138 174.742 174.600 0.007 0.000 0.997 182 S CA 0.340 58.540 58.200 0.000 0.000 0.919 182 S CB -0.266 62.931 63.200 -0.005 0.000 0.778 182 S HN 0.797 nan 8.310 nan 0.000 0.523 183 L N 1.107 122.338 121.223 0.014 0.000 2.470 183 L HA 0.653 4.955 4.340 -0.063 0.000 0.268 183 L C -1.148 175.749 176.870 0.045 0.000 0.964 183 L CA -0.637 54.222 54.840 0.033 0.000 0.839 183 L CB 2.134 44.212 42.059 0.031 0.000 1.276 183 L HN 0.317 nan 8.230 nan 0.000 0.403 184 M N 5.568 125.201 119.600 0.055 0.000 2.383 184 M HA 0.636 5.078 4.480 -0.063 0.000 0.325 184 M C -1.627 174.726 176.300 0.089 0.000 1.092 184 M CA -0.458 54.877 55.300 0.058 0.000 0.961 184 M CB 1.496 34.117 32.600 0.036 0.000 1.672 184 M HN 0.585 nan 8.290 nan 0.000 0.438 185 I N 4.991 125.616 120.570 0.091 0.000 2.410 185 I HA 0.388 4.520 4.170 -0.063 0.000 0.286 185 I C -0.941 175.191 176.117 0.025 0.000 1.009 185 I CA -0.893 60.463 61.300 0.095 0.000 1.111 185 I CB 1.837 39.933 38.000 0.160 0.000 1.262 185 I HN 0.331 nan 8.210 nan 0.000 0.443 186 V N 7.601 127.514 119.914 -0.001 0.000 2.427 186 V HA 0.437 4.519 4.120 -0.063 0.000 0.286 186 V C -0.242 175.801 176.094 -0.086 0.000 1.034 186 V CA -0.466 61.821 62.300 -0.022 0.000 0.893 186 V CB 1.657 33.484 31.823 0.006 0.000 0.982 186 V HN 0.422 nan 8.190 nan 0.000 0.452 187 L N 3.908 125.081 121.223 -0.084 0.000 2.372 187 L HA 0.739 5.041 4.340 -0.063 0.000 0.274 187 L C 0.738 177.563 176.870 -0.076 0.000 0.988 187 L CA 0.058 54.821 54.840 -0.129 0.000 0.833 187 L CB 1.668 43.649 42.059 -0.130 0.000 1.236 187 L HN 0.864 nan 8.230 nan 0.000 0.410 188 G N 1.654 110.405 108.800 -0.082 0.000 2.256 188 G HA2 -0.231 3.690 3.960 -0.063 0.000 0.272 188 G HA3 -0.231 3.690 3.960 -0.063 0.000 0.272 188 G C 0.010 174.896 174.900 -0.024 0.000 1.076 188 G CA 0.463 45.532 45.100 -0.052 0.000 0.882 188 G HN 0.634 nan 8.290 nan 0.000 0.497 189 S N -0.995 114.686 115.700 -0.031 0.000 2.521 189 S HA 0.713 5.145 4.470 -0.063 0.000 0.295 189 S C 1.340 175.914 174.600 -0.043 0.000 1.098 189 S CA 0.569 58.754 58.200 -0.025 0.000 0.999 189 S CB 1.487 64.669 63.200 -0.030 0.000 1.034 189 S HN 1.305 nan 8.310 nan 0.000 0.483 190 S N 3.950 119.631 115.700 -0.032 0.000 2.527 190 S HA 0.194 4.626 4.470 -0.063 0.000 0.222 190 S C 0.802 175.329 174.600 -0.121 0.000 0.985 190 S CA 0.079 58.248 58.200 -0.053 0.000 0.921 190 S CB -0.832 62.366 63.200 -0.004 0.000 0.772 190 S HN 0.943 nan 8.310 nan 0.000 0.529 191 L N 0.321 121.465 121.223 -0.133 0.000 3.608 191 L HA -0.144 4.158 4.340 -0.063 0.000 0.422 191 L C 0.793 177.526 176.870 -0.230 0.000 1.260 191 L CA 0.326 55.028 54.840 -0.229 0.000 0.889 191 L CB -1.870 39.961 42.059 -0.380 0.000 1.821 191 L HN 0.486 nan 8.230 nan 0.000 0.884 192 V N -4.194 115.666 119.914 -0.091 0.000 3.528 192 V HA 0.315 4.396 4.120 -0.063 0.000 0.294 192 V C 0.754 176.938 176.094 0.150 0.000 1.404 192 V CA 0.000 62.328 62.300 0.045 0.000 1.065 192 V CB 1.230 33.089 31.823 0.059 0.000 0.904 192 V HN 0.102 nan 8.190 nan 0.000 0.435 193 V N 1.459 121.383 119.914 0.017 0.000 2.398 193 V HA 0.549 4.631 4.120 -0.063 0.000 0.286 193 V C -0.659 175.382 176.094 -0.088 0.000 1.026 193 V CA -0.619 61.739 62.300 0.097 0.000 0.868 193 V CB 1.006 32.858 31.823 0.048 0.000 0.982 193 V HN 0.361 nan 8.190 nan 0.000 0.443 194 Y N 5.669 126.009 120.300 0.067 0.000 2.419 194 Y HA 0.471 4.991 4.550 -0.050 0.000 0.328 194 Y C -0.929 174.987 175.900 0.026 0.000 1.162 194 Y CA -1.945 56.187 58.100 0.054 0.000 1.174 194 Y CB 1.168 39.668 38.460 0.066 0.000 1.228 194 Y HN 0.460 nan 8.280 nan 0.000 0.473 195 P HA 0.102 nan 4.420 nan 0.000 0.251 195 P C 0.901 178.170 177.300 -0.051 0.000 1.223 195 P CA 0.762 63.918 63.100 0.094 0.000 0.796 195 P CB 0.192 31.939 31.700 0.078 0.000 1.068 196 A N 1.720 124.478 122.820 -0.103 0.000 1.903 196 A HA -0.172 4.110 4.320 -0.063 0.000 0.219 196 A C 2.385 179.871 177.584 -0.164 0.000 1.191 196 A CA 2.323 54.289 52.037 -0.119 0.000 0.638 196 A CB -1.457 17.471 19.000 -0.120 0.000 0.823 196 A HN 0.280 nan 8.150 nan 0.000 0.451 197 A N -1.166 121.435 122.820 -0.364 0.000 2.168 197 A HA 0.037 4.319 4.320 -0.063 0.000 0.215 197 A C 1.783 179.282 177.584 -0.142 0.000 1.152 197 A CA 1.701 53.526 52.037 -0.354 0.000 0.716 197 A CB -0.345 18.240 19.000 -0.691 0.000 0.794 197 A HN 0.546 nan 8.150 nan 0.000 0.465 198 E N -0.025 120.093 120.200 -0.137 0.000 2.358 198 E HA 0.011 4.323 4.350 -0.063 0.000 0.195 198 E C 1.636 178.248 176.600 0.019 0.000 1.010 198 E CA 0.399 56.850 56.400 0.085 0.000 0.856 198 E CB -0.374 29.432 29.700 0.177 0.000 0.795 198 E HN 0.658 nan 8.360 nan 0.000 0.504 199 L N 0.709 121.931 121.223 -0.001 0.000 2.017 199 L HA -0.086 4.216 4.340 -0.063 0.000 0.208 199 L C -0.666 176.196 176.870 -0.013 0.000 1.073 199 L CA 1.191 56.028 54.840 -0.006 0.000 0.745 199 L CB -1.455 40.598 42.059 -0.011 0.000 0.894 199 L HN 0.177 nan 8.230 nan 0.000 0.432 200 P HA -0.148 nan 4.420 nan 0.000 0.218 200 P C 1.743 178.961 177.300 -0.137 0.000 1.149 200 P CA 1.009 64.094 63.100 -0.026 0.000 0.817 200 P CB 0.055 31.795 31.700 0.067 0.000 0.785 201 L N -1.006 120.081 121.223 -0.226 0.000 2.093 201 L HA -0.096 4.206 4.340 -0.063 0.000 0.208 201 L C 2.428 179.226 176.870 -0.121 0.000 1.085 201 L CA 1.422 56.108 54.840 -0.256 0.000 0.755 201 L CB -1.507 40.397 42.059 -0.259 0.000 0.904 201 L HN -0.051 nan 8.230 nan 0.000 0.435 202 I N -1.293 119.235 120.570 -0.070 0.000 2.315 202 I HA -0.287 3.845 4.170 -0.063 0.000 0.248 202 I C 2.233 178.327 176.117 -0.038 0.000 1.117 202 I CA 1.209 62.486 61.300 -0.039 0.000 1.404 202 I CB -0.389 37.600 38.000 -0.019 0.000 1.071 202 I HN 0.237 nan 8.210 nan 0.000 0.419 203 T N 0.347 114.877 114.554 -0.040 0.000 2.708 203 T HA -0.132 4.180 4.350 -0.063 0.000 0.266 203 T C 2.015 176.694 174.700 -0.035 0.000 1.037 203 T CA 1.341 63.424 62.100 -0.028 0.000 1.146 203 T CB -0.252 68.606 68.868 -0.016 0.000 0.865 203 T HN 0.086 nan 8.240 nan 0.000 0.435 204 V N 1.508 121.387 119.914 -0.057 0.000 2.295 204 V HA -0.150 3.932 4.120 -0.063 0.000 0.246 204 V C 2.633 178.697 176.094 -0.050 0.000 1.049 204 V CA 1.650 63.915 62.300 -0.059 0.000 1.024 204 V CB -0.590 31.176 31.823 -0.094 0.000 0.648 204 V HN 0.359 nan 8.190 nan 0.000 0.447 205 R N -0.006 120.461 120.500 -0.056 0.000 2.120 205 R HA -0.139 4.163 4.340 -0.063 0.000 0.234 205 R C 2.217 178.501 176.300 -0.027 0.000 1.123 205 R CA 1.728 57.804 56.100 -0.040 0.000 0.975 205 R CB -0.204 30.073 30.300 -0.038 0.000 0.866 205 R HN 0.498 nan 8.270 nan 0.000 0.446 206 S N -1.100 114.586 115.700 -0.024 0.000 2.522 206 S HA 0.077 4.509 4.470 -0.063 0.000 0.227 206 S C 1.082 175.673 174.600 -0.014 0.000 0.986 206 S CA 0.830 59.020 58.200 -0.017 0.000 0.929 206 S CB 0.657 63.849 63.200 -0.014 0.000 0.769 206 S HN 0.715 nan 8.310 nan 0.000 0.529 207 G N 0.759 109.549 108.800 -0.017 0.000 2.179 207 G HA2 -0.128 3.794 3.960 -0.063 0.000 0.220 207 G HA3 -0.128 3.794 3.960 -0.063 0.000 0.220 207 G C 0.296 175.190 174.900 -0.010 0.000 0.990 207 G CA -0.366 44.726 45.100 -0.013 0.000 0.646 207 G HN 0.781 nan 8.290 nan 0.000 0.517 208 G N -0.109 108.685 108.800 -0.010 0.000 2.606 208 G HA2 0.507 4.429 3.960 -0.063 0.000 0.252 208 G HA3 0.507 4.429 3.960 -0.063 0.000 0.252 208 G C 0.151 175.051 174.900 0.000 0.000 1.206 208 G CA -0.058 45.040 45.100 -0.004 0.000 0.861 208 G HN 0.446 nan 8.290 nan 0.000 0.561 209 K N -0.828 119.579 120.400 0.012 0.000 2.139 209 K HA 0.571 4.853 4.320 -0.063 0.000 0.243 209 K C -1.183 175.440 176.600 0.039 0.000 0.983 209 K CA -0.778 55.522 56.287 0.023 0.000 0.890 209 K CB 2.045 34.563 32.500 0.031 0.000 1.090 209 K HN 0.243 nan 8.250 nan 0.000 0.445 210 L N 1.179 122.432 121.223 0.049 0.000 2.381 210 L HA 0.405 4.707 4.340 -0.063 0.000 0.274 210 L C -1.510 175.417 176.870 0.095 0.000 0.988 210 L CA -0.624 54.254 54.840 0.064 0.000 0.824 210 L CB 1.948 44.033 42.059 0.042 0.000 1.263 210 L HN 0.329 nan 8.230 nan 0.000 0.410 211 V N 6.366 126.356 119.914 0.127 0.000 2.495 211 V HA 0.557 4.639 4.120 -0.063 0.000 0.298 211 V C -0.127 176.016 176.094 0.082 0.000 1.031 211 V CA -0.413 61.982 62.300 0.159 0.000 0.871 211 V CB 1.830 33.842 31.823 0.315 0.000 0.988 211 V HN 0.639 nan 8.190 nan 0.000 0.432 212 I N 4.490 125.089 120.570 0.049 0.000 2.465 212 I HA 0.501 4.633 4.170 -0.063 0.000 0.291 212 I C -0.821 175.259 176.117 -0.062 0.000 1.014 212 I CA -0.840 60.453 61.300 -0.011 0.000 1.093 212 I CB 2.207 40.212 38.000 0.008 0.000 1.267 212 I HN 0.253 nan 8.210 nan 0.000 0.431 213 V N 6.401 126.202 119.914 -0.188 0.000 2.326 213 V HA 0.466 4.548 4.120 -0.063 0.000 0.281 213 V C -0.308 175.676 176.094 -0.183 0.000 1.015 213 V CA -0.453 61.671 62.300 -0.293 0.000 0.823 213 V CB 1.048 32.418 31.823 -0.756 0.000 1.009 213 V HN 0.789 nan 8.190 nan 0.000 0.436 214 N N 3.933 122.573 118.700 -0.100 0.000 2.521 214 N HA 0.253 4.955 4.740 -0.063 0.000 0.269 214 N C -1.827 173.660 175.510 -0.039 0.000 1.079 214 N CA -0.683 52.325 53.050 -0.068 0.000 0.980 214 N CB 2.371 40.823 38.487 -0.058 0.000 1.667 214 N HN 0.354 nan 8.380 nan 0.000 0.498 215 L N 3.031 124.235 121.223 -0.032 0.000 2.401 215 L HA 0.514 4.816 4.340 -0.063 0.000 0.283 215 L C 0.953 177.813 176.870 -0.016 0.000 1.151 215 L CA 0.520 55.350 54.840 -0.018 0.000 0.942 215 L CB -0.409 41.641 42.059 -0.015 0.000 1.283 215 L HN 0.791 nan 8.230 nan 0.000 0.442 216 G N 2.795 111.586 108.800 -0.015 0.000 2.317 216 G HA2 -0.036 3.886 3.960 -0.063 0.000 0.445 216 G HA3 -0.036 3.886 3.960 -0.063 0.000 0.445 216 G C -0.866 174.021 174.900 -0.022 0.000 1.486 216 G CA -1.014 44.077 45.100 -0.014 0.000 0.991 216 G HN 0.331 nan 8.290 nan 0.000 0.660 217 E N -0.083 120.104 120.200 -0.021 0.000 2.383 217 E HA 0.493 4.805 4.350 -0.063 0.000 0.264 217 E C 0.805 177.375 176.600 -0.051 0.000 1.050 217 E CA 0.612 56.995 56.400 -0.029 0.000 0.896 217 E CB 0.920 30.607 29.700 -0.021 0.000 0.982 217 E HN 0.742 nan 8.360 nan 0.000 0.424 218 T N -1.047 113.465 114.554 -0.069 0.000 2.930 218 T HA 0.354 4.666 4.350 -0.063 0.000 0.290 218 T C -2.117 172.486 174.700 -0.161 0.000 1.052 218 T CA -1.907 60.109 62.100 -0.141 0.000 1.017 218 T CB 1.682 70.447 68.868 -0.173 0.000 1.137 218 T HN 0.147 nan 8.240 nan 0.000 0.511 219 P HA 0.070 nan 4.420 nan 0.000 0.228 219 P C 0.255 177.559 177.300 0.006 0.000 1.151 219 P CA 0.669 63.631 63.100 -0.230 0.000 0.770 219 P CB -0.126 31.338 31.700 -0.394 0.000 0.786 220 F N -0.800 119.160 119.950 0.017 0.000 2.683 220 F HA 0.218 4.696 4.527 -0.082 0.000 0.306 220 F C 1.402 177.203 175.800 0.002 0.000 1.102 220 F CA -1.168 56.840 58.000 0.012 0.000 1.244 220 F CB -0.724 38.282 39.000 0.011 0.000 1.029 220 F HN -0.206 nan 8.300 nan 0.000 0.545 221 D N 0.755 121.234 120.400 0.132 0.000 2.149 221 D HA -0.163 4.439 4.640 -0.063 0.000 0.198 221 D C 1.575 177.911 176.300 0.061 0.000 0.990 221 D CA 1.500 55.541 54.000 0.067 0.000 0.839 221 D CB -0.021 40.792 40.800 0.022 0.000 0.948 221 D HN 0.165 nan 8.370 nan 0.000 0.460 222 D N 0.042 120.485 120.400 0.071 0.000 2.224 222 D HA -0.055 4.547 4.640 -0.063 0.000 0.205 222 D C 2.078 178.405 176.300 0.045 0.000 0.965 222 D CA 0.374 54.403 54.000 0.048 0.000 0.852 222 D CB -0.103 40.724 40.800 0.046 0.000 0.947 222 D HN 0.461 nan 8.370 nan 0.000 0.494 223 I N -2.341 118.267 120.570 0.064 0.000 3.793 223 I HA 0.309 4.441 4.170 -0.063 0.000 0.315 223 I C 0.743 176.878 176.117 0.030 0.000 1.275 223 I CA -0.382 60.938 61.300 0.033 0.000 1.214 223 I CB 0.023 38.025 38.000 0.004 0.000 1.018 223 I HN -0.267 nan 8.210 nan 0.000 0.439 224 A N 1.376 124.226 122.820 0.049 0.000 2.440 224 A HA 0.315 4.597 4.320 -0.063 0.000 0.251 224 A C 1.310 178.908 177.584 0.023 0.000 1.089 224 A CA 0.134 52.197 52.037 0.043 0.000 0.779 224 A CB 0.215 19.243 19.000 0.046 0.000 1.022 224 A HN 0.368 nan 8.150 nan 0.000 0.492 225 T N 1.895 116.469 114.554 0.032 0.000 2.746 225 T HA 0.032 4.344 4.350 -0.063 0.000 0.267 225 T C 0.442 175.151 174.700 0.016 0.000 1.039 225 T CA 1.327 63.445 62.100 0.030 0.000 1.142 225 T CB -0.397 68.500 68.868 0.049 0.000 0.866 225 T HN 0.473 nan 8.240 nan 0.000 0.444 226 L N 0.553 121.786 121.223 0.017 0.000 2.431 226 L HA 0.622 4.924 4.340 -0.063 0.000 0.266 226 L C -0.848 175.936 176.870 -0.143 0.000 0.978 226 L CA -1.241 53.541 54.840 -0.097 0.000 0.822 226 L CB 2.298 44.331 42.059 -0.042 0.000 1.310 226 L HN -0.205 nan 8.230 nan 0.000 0.409 227 K N 1.957 122.194 120.400 -0.272 0.000 2.413 227 K HA 0.488 4.770 4.320 -0.063 0.000 0.257 227 K C -1.903 174.497 176.600 -0.332 0.000 0.946 227 K CA -0.282 55.886 56.287 -0.198 0.000 0.823 227 K CB 0.845 33.288 32.500 -0.094 0.000 1.109 227 K HN 0.301 nan 8.250 nan 0.000 0.427 228 Y N 2.952 123.217 120.300 -0.058 0.000 2.417 228 Y HA 0.321 4.809 4.550 -0.103 0.000 0.336 228 Y C 0.336 176.196 175.900 -0.067 0.000 0.961 228 Y CA -0.730 57.341 58.100 -0.049 0.000 1.215 228 Y CB 1.362 39.780 38.460 -0.071 0.000 1.120 228 Y HN 0.564 nan 8.280 nan 0.000 0.499 229 N N 5.898 124.639 118.700 0.070 0.000 2.739 229 N HA 0.181 4.883 4.740 -0.063 0.000 0.266 229 N C -1.153 174.389 175.510 0.053 0.000 1.168 229 N CA 0.220 53.290 53.050 0.035 0.000 1.055 229 N CB 0.097 38.592 38.487 0.014 0.000 1.393 229 N HN 0.765 nan 8.380 nan 0.000 0.514 230 M N 1.694 121.320 119.600 0.043 0.000 2.365 230 M HA 0.140 4.582 4.480 -0.063 0.000 0.287 230 M C -1.523 174.784 176.300 0.012 0.000 1.154 230 M CA -0.761 54.572 55.300 0.054 0.000 0.941 230 M CB 2.019 34.691 32.600 0.120 0.000 1.704 230 M HN 0.144 nan 8.290 nan 0.000 0.479 231 D N 2.182 122.591 120.400 0.016 0.000 2.488 231 D HA 0.128 4.730 4.640 -0.063 0.000 0.238 231 D C 1.288 177.593 176.300 0.009 0.000 1.138 231 D CA 0.215 54.215 54.000 0.001 0.000 0.873 231 D CB 1.221 42.025 40.800 0.006 0.000 1.183 231 D HN 0.443 nan 8.370 nan 0.000 0.458 232 V N 1.868 121.769 119.914 -0.022 0.000 2.490 232 V HA -0.186 3.896 4.120 -0.063 0.000 0.250 232 V C 1.841 177.961 176.094 0.044 0.000 1.061 232 V CA 1.331 63.625 62.300 -0.011 0.000 1.064 232 V CB -0.781 30.999 31.823 -0.072 0.000 0.670 232 V HN 0.553 nan 8.190 nan 0.000 0.461 233 V N 0.596 120.517 119.914 0.013 0.000 2.488 233 V HA -0.185 3.897 4.120 -0.063 0.000 0.246 233 V C 2.694 178.796 176.094 0.014 0.000 1.046 233 V CA 2.166 64.472 62.300 0.010 0.000 1.053 233 V CB -0.492 31.331 31.823 0.000 0.000 0.679 233 V HN 0.715 nan 8.190 nan 0.000 0.458 234 E N -0.066 120.146 120.200 0.021 0.000 2.085 234 E HA -0.285 4.027 4.350 -0.063 0.000 0.194 234 E C 2.114 178.717 176.600 0.006 0.000 0.994 234 E CA 1.709 58.116 56.400 0.012 0.000 0.801 234 E CB -0.230 29.484 29.700 0.023 0.000 0.743 234 E HN 0.537 nan 8.360 nan 0.000 0.453 235 F N 1.256 121.130 119.950 -0.126 0.000 2.069 235 F HA -0.223 4.326 4.527 0.037 0.000 0.298 235 F C 2.148 177.838 175.800 -0.184 0.000 1.113 235 F CA 1.962 59.836 58.000 -0.210 0.000 1.214 235 F CB -0.651 38.190 39.000 -0.265 0.000 0.978 235 F HN 0.108 nan 8.300 nan 0.000 0.474 236 A N 0.621 123.406 122.820 -0.060 0.000 1.883 236 A HA -0.238 4.044 4.320 -0.063 0.000 0.217 236 A C 2.409 179.899 177.584 -0.157 0.000 1.186 236 A CA 1.861 53.822 52.037 -0.127 0.000 0.624 236 A CB -0.981 18.015 19.000 -0.007 0.000 0.822 236 A HN 0.511 nan 8.150 nan 0.000 0.444 237 R N -0.333 120.105 120.500 -0.102 0.000 2.080 237 R HA -0.176 4.126 4.340 -0.063 0.000 0.236 237 R C 2.412 178.637 176.300 -0.124 0.000 1.137 237 R CA 1.859 57.907 56.100 -0.087 0.000 0.943 237 R CB -0.314 29.954 30.300 -0.052 0.000 0.846 237 R HN 0.549 nan 8.270 nan 0.000 0.431 238 R N -0.140 120.260 120.500 -0.166 0.000 2.091 238 R HA -0.098 4.204 4.340 -0.063 0.000 0.238 238 R C 2.347 178.511 176.300 -0.226 0.000 1.136 238 R CA 1.612 57.605 56.100 -0.178 0.000 0.959 238 R CB -0.401 29.789 30.300 -0.183 0.000 0.856 238 R HN 0.135 nan 8.270 nan 0.000 0.437 239 V N 1.386 121.075 119.914 -0.376 0.000 2.295 239 V HA -0.278 3.804 4.120 -0.063 0.000 0.246 239 V C 2.357 178.363 176.094 -0.147 0.000 1.049 239 V CA 1.853 63.970 62.300 -0.306 0.000 1.024 239 V CB -0.401 31.134 31.823 -0.480 0.000 0.648 239 V HN 0.321 nan 8.190 nan 0.000 0.447 240 M N -0.628 118.894 119.600 -0.130 0.000 2.117 240 M HA -0.209 4.233 4.480 -0.063 0.000 0.262 240 M C 2.218 178.484 176.300 -0.057 0.000 1.065 240 M CA 1.890 57.147 55.300 -0.071 0.000 1.114 240 M CB -0.522 32.045 32.600 -0.057 0.000 1.361 240 M HN 0.380 nan 8.290 nan 0.000 0.408 241 E N 0.181 120.342 120.200 -0.065 0.000 2.150 241 E HA -0.169 4.143 4.350 -0.063 0.000 0.193 241 E C 1.314 177.891 176.600 -0.039 0.000 0.985 241 E CA 0.912 57.285 56.400 -0.046 0.000 0.814 241 E CB -0.063 29.610 29.700 -0.045 0.000 0.752 241 E HN 0.586 nan 8.360 nan 0.000 0.466 242 E N -0.612 119.559 120.200 -0.048 0.000 2.476 242 E HA 0.069 4.381 4.350 -0.063 0.000 0.191 242 E C 0.681 177.265 176.600 -0.025 0.000 1.064 242 E CA 0.268 56.649 56.400 -0.032 0.000 0.866 242 E CB 0.714 30.397 29.700 -0.029 0.000 0.952 242 E HN 0.348 nan 8.360 nan 0.000 0.492 243 G N 0.486 109.269 108.800 -0.028 0.000 2.154 243 G HA2 -0.222 3.700 3.960 -0.063 0.000 0.186 243 G HA3 -0.222 3.700 3.960 -0.063 0.000 0.186 243 G C 0.881 175.768 174.900 -0.020 0.000 1.000 243 G CA -0.178 44.910 45.100 -0.021 0.000 0.664 243 G HN 0.432 nan 8.290 nan 0.000 0.513 244 G N 0.987 109.774 108.800 -0.022 0.000 2.422 244 G HA2 0.164 4.086 3.960 -0.063 0.000 0.218 244 G HA3 0.164 4.086 3.960 -0.063 0.000 0.218 244 G C 1.552 176.449 174.900 -0.005 0.000 1.140 244 G CA 1.437 46.530 45.100 -0.011 0.000 0.775 244 G HN 1.429 nan 8.290 nan 0.000 0.545 245 I N -1.865 118.700 120.570 -0.007 0.000 3.914 245 I HA 0.480 4.612 4.170 -0.063 0.000 0.333 245 I C 0.005 176.120 176.117 -0.004 0.000 1.449 245 I CA -0.480 60.820 61.300 -0.001 0.000 1.135 245 I CB 0.636 38.637 38.000 0.003 0.000 1.073 245 I HN -0.161 nan 8.210 nan 0.000 0.401 246 S N 0.000 115.695 115.700 -0.008 0.000 2.498 246 S HA 0.000 4.432 4.470 -0.063 0.000 0.327 246 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 246 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517