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_B 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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.340 55.300 0.068 0.000 0.988 1 M CB 0.000 32.661 32.600 0.103 0.000 1.302 2 K N 0.850 121.297 120.400 0.078 0.000 2.316 2 K HA 0.673 4.994 4.320 0.001 0.000 0.251 2 K C -0.210 176.454 176.600 0.108 0.000 0.934 2 K CA -0.624 55.703 56.287 0.067 0.000 0.802 2 K CB 1.670 34.205 32.500 0.058 0.000 1.171 2 K HN 0.670 nan 8.250 nan 0.000 0.426 3 M N 2.934 122.576 119.600 0.070 0.000 2.419 3 M HA 0.044 4.524 4.480 0.001 0.000 0.252 3 M C 1.243 177.639 176.300 0.161 0.000 1.143 3 M CA 0.388 55.747 55.300 0.099 0.000 0.985 3 M CB -0.478 32.096 32.600 -0.044 0.000 1.489 3 M HN 0.614 nan 8.290 nan 0.000 0.484 4 K N 1.519 121.990 120.400 0.118 0.000 2.063 4 K HA -0.186 4.134 4.320 0.001 0.000 0.208 4 K C 1.430 178.095 176.600 0.107 0.000 1.048 4 K CA 1.683 58.022 56.287 0.087 0.000 0.928 4 K CB 0.207 32.744 32.500 0.060 0.000 0.713 4 K HN 0.382 nan 8.250 nan 0.000 0.442 5 E N -0.348 119.947 120.200 0.158 0.000 2.058 5 E HA -0.218 4.132 4.350 0.001 0.000 0.194 5 E C 1.850 178.571 176.600 0.202 0.000 0.997 5 E CA 1.565 58.063 56.400 0.164 0.000 0.801 5 E CB -0.240 29.574 29.700 0.191 0.000 0.746 5 E HN 0.328 nan 8.360 nan 0.000 0.450 6 F N 1.280 121.342 119.950 0.186 0.000 2.102 6 F HA -0.150 4.377 4.527 0.000 0.000 0.298 6 F C 1.905 177.758 175.800 0.088 0.000 1.105 6 F CA 1.253 59.363 58.000 0.184 0.000 1.239 6 F CB -0.220 38.893 39.000 0.188 0.000 0.991 6 F HN -0.088 nan 8.300 nan 0.000 0.474 7 L N 0.042 121.221 121.223 -0.074 0.000 2.083 7 L HA -0.227 4.114 4.340 0.001 0.000 0.209 7 L C 2.179 178.935 176.870 -0.189 0.000 1.083 7 L CA 1.401 56.123 54.840 -0.198 0.000 0.752 7 L CB -0.843 41.194 42.059 -0.036 0.000 0.899 7 L HN 0.096 nan 8.230 nan 0.000 0.433 8 D N 0.119 120.462 120.400 -0.095 0.000 2.104 8 D HA -0.172 4.469 4.640 0.001 0.000 0.194 8 D C 2.385 178.623 176.300 -0.104 0.000 0.994 8 D CA 1.205 55.163 54.000 -0.071 0.000 0.830 8 D CB -0.220 40.568 40.800 -0.020 0.000 0.959 8 D HN 0.259 nan 8.370 nan 0.000 0.452 9 L N 0.028 121.175 121.223 -0.128 0.000 2.046 9 L HA -0.166 4.174 4.340 0.001 0.000 0.208 9 L C 2.440 179.191 176.870 -0.199 0.000 1.077 9 L CA 0.516 55.279 54.840 -0.129 0.000 0.747 9 L CB -0.349 41.665 42.059 -0.076 0.000 0.896 9 L HN 0.082 nan 8.230 nan 0.000 0.432 10 L N 0.107 121.104 121.223 -0.376 0.000 2.056 10 L HA -0.150 4.191 4.340 0.001 0.000 0.207 10 L C 2.284 179.046 176.870 -0.179 0.000 1.078 10 L CA 1.696 56.325 54.840 -0.350 0.000 0.749 10 L CB -0.652 41.056 42.059 -0.585 0.000 0.901 10 L HN 0.240 nan 8.230 nan 0.000 0.433 11 N N -0.150 118.456 118.700 -0.157 0.000 2.244 11 N HA -0.160 4.580 4.740 0.001 0.000 0.183 11 N C 1.636 177.106 175.510 -0.067 0.000 1.016 11 N CA 1.345 54.340 53.050 -0.091 0.000 0.866 11 N CB -0.103 38.339 38.487 -0.075 0.000 0.980 11 N HN 0.535 nan 8.380 nan 0.000 0.430 12 E N 0.272 120.431 120.200 -0.069 0.000 2.358 12 E HA 0.021 4.372 4.350 0.001 0.000 0.195 12 E C 0.316 176.892 176.600 -0.040 0.000 1.010 12 E CA -0.009 56.363 56.400 -0.046 0.000 0.856 12 E CB 0.194 29.870 29.700 -0.040 0.000 0.795 12 E HN 0.038 nan 8.360 nan 0.000 0.504 13 S N 0.735 116.405 115.700 -0.049 0.000 2.528 13 S HA 0.074 4.545 4.470 0.001 0.000 0.277 13 S C 0.984 175.569 174.600 -0.026 0.000 1.297 13 S CA -0.521 57.658 58.200 -0.035 0.000 1.052 13 S CB 1.213 64.391 63.200 -0.037 0.000 0.917 13 S HN 0.190 nan 8.310 nan 0.000 0.492 14 R N 3.678 124.167 120.500 -0.018 0.000 2.075 14 R HA 0.161 4.502 4.340 0.001 0.000 0.232 14 R C 0.120 176.413 176.300 -0.012 0.000 1.126 14 R CA 1.050 57.142 56.100 -0.014 0.000 0.963 14 R CB -0.051 30.242 30.300 -0.011 0.000 0.858 14 R HN 0.697 nan 8.270 nan 0.000 0.435 15 L N 1.030 122.247 121.223 -0.010 0.000 2.516 15 L HA 0.347 4.688 4.340 0.001 0.000 0.267 15 L C -1.648 175.221 176.870 -0.002 0.000 0.957 15 L CA -0.462 54.374 54.840 -0.006 0.000 0.860 15 L CB 2.486 44.542 42.059 -0.006 0.000 1.265 15 L HN 0.003 nan 8.230 nan 0.000 0.403 16 T N 4.014 118.570 114.554 0.003 0.000 2.824 16 T HA 0.617 4.968 4.350 0.001 0.000 0.282 16 T C -0.590 174.121 174.700 0.019 0.000 0.993 16 T CA -0.422 61.687 62.100 0.016 0.000 0.967 16 T CB 1.797 70.677 68.868 0.021 0.000 0.960 16 T HN 0.435 nan 8.240 nan 0.000 0.441 17 V N 0.809 120.736 119.914 0.022 0.000 2.864 17 V HA 0.987 5.108 4.120 0.001 0.000 0.314 17 V C -0.146 175.960 176.094 0.022 0.000 1.073 17 V CA -1.027 61.280 62.300 0.011 0.000 0.956 17 V CB 1.792 33.613 31.823 -0.003 0.000 1.023 17 V HN 0.950 nan 8.190 nan 0.000 0.435 18 T N 1.424 115.980 114.554 0.002 0.000 2.863 18 T HA 0.788 5.139 4.350 0.001 0.000 0.285 18 T C -0.979 173.706 174.700 -0.025 0.000 1.009 18 T CA -0.578 61.523 62.100 0.003 0.000 0.989 18 T CB 1.676 70.546 68.868 0.004 0.000 1.004 18 T HN 1.179 nan 8.240 nan 0.000 0.455 19 L N 2.861 124.076 121.223 -0.013 0.000 2.376 19 L HA 0.731 5.071 4.340 0.001 0.000 0.275 19 L C -0.150 176.717 176.870 -0.005 0.000 0.987 19 L CA -0.072 54.758 54.840 -0.017 0.000 0.828 19 L CB 1.839 43.893 42.059 -0.009 0.000 1.249 19 L HN 1.126 nan 8.230 nan 0.000 0.409 20 T N 1.413 115.975 114.554 0.013 0.000 2.887 20 T HA 0.957 5.308 4.350 0.001 0.000 0.288 20 T C -0.029 174.709 174.700 0.063 0.000 1.021 20 T CA -0.199 61.939 62.100 0.064 0.000 1.000 20 T CB 1.763 70.751 68.868 0.200 0.000 1.034 20 T HN 0.826 nan 8.240 nan 0.000 0.467 21 G N -0.192 108.639 108.800 0.052 0.000 3.140 21 G HA2 0.631 4.592 3.960 0.001 0.000 0.271 21 G HA3 0.631 4.592 3.960 0.001 0.000 0.271 21 G C 0.932 175.878 174.900 0.077 0.000 1.370 21 G CA -0.469 44.664 45.100 0.055 0.000 1.014 21 G HN 1.009 nan 8.290 nan 0.000 0.541 22 A N -0.842 122.049 122.820 0.117 0.000 2.024 22 A HA 0.109 4.430 4.320 0.001 0.000 0.220 22 A C 2.485 180.095 177.584 0.043 0.000 1.164 22 A CA 2.396 54.506 52.037 0.122 0.000 0.643 22 A CB -0.962 18.179 19.000 0.235 0.000 0.806 22 A HN 1.256 nan 8.150 nan 0.000 0.451 23 G N -0.254 108.563 108.800 0.028 0.000 2.462 23 G HA2 -0.218 3.742 3.960 0.001 0.000 0.220 23 G HA3 -0.218 3.742 3.960 0.001 0.000 0.220 23 G C 1.458 176.336 174.900 -0.036 0.000 1.121 23 G CA 0.958 46.053 45.100 -0.009 0.000 0.758 23 G HN 0.527 nan 8.290 nan 0.000 0.559 24 I N 0.452 120.995 120.570 -0.044 0.000 2.756 24 I HA -0.070 4.101 4.170 0.001 0.000 0.262 24 I C 1.907 177.937 176.117 -0.145 0.000 1.225 24 I CA 0.792 62.015 61.300 -0.129 0.000 1.472 24 I CB 0.246 38.149 38.000 -0.162 0.000 1.094 24 I HN 0.088 nan 8.210 nan 0.000 0.454 25 S N -0.815 114.876 115.700 -0.015 0.000 2.523 25 S HA -0.025 4.446 4.470 0.001 0.000 0.217 25 S C 1.756 176.370 174.600 0.024 0.000 0.996 25 S CA 0.711 58.955 58.200 0.074 0.000 0.921 25 S CB 0.103 63.365 63.200 0.104 0.000 0.829 25 S HN 0.616 nan 8.310 nan 0.000 0.495 26 T N 1.425 115.972 114.554 -0.012 0.000 2.759 26 T HA -0.053 4.298 4.350 0.001 0.000 0.269 26 T C -0.917 173.776 174.700 -0.011 0.000 1.042 26 T CA 1.235 63.322 62.100 -0.023 0.000 1.140 26 T CB -1.894 66.955 68.868 -0.032 0.000 0.864 26 T HN 0.247 nan 8.240 nan 0.000 0.455 27 P HA 0.117 nan 4.420 nan 0.000 0.225 27 P C 1.290 178.600 177.300 0.016 0.000 1.148 27 P CA 0.719 63.819 63.100 0.001 0.000 0.779 27 P CB -0.180 31.517 31.700 -0.004 0.000 0.780 28 S N -1.624 114.096 115.700 0.034 0.000 2.593 28 S HA 0.280 4.750 4.470 0.001 0.000 0.217 28 S C 1.593 176.197 174.600 0.007 0.000 0.966 28 S CA 0.688 58.908 58.200 0.034 0.000 0.914 28 S CB -0.583 62.653 63.200 0.059 0.000 0.776 28 S HN 0.335 nan 8.310 nan 0.000 0.523 29 G N 1.418 110.216 108.800 -0.003 0.000 2.175 29 G HA2 -0.215 3.746 3.960 0.001 0.000 0.244 29 G HA3 -0.215 3.746 3.960 0.001 0.000 0.244 29 G C 0.025 174.907 174.900 -0.031 0.000 0.982 29 G CA -0.378 44.712 45.100 -0.016 0.000 0.641 29 G HN 0.499 nan 8.290 nan 0.000 0.527 30 I N 3.432 123.981 120.570 -0.035 0.000 2.312 30 I HA 0.285 4.456 4.170 0.001 0.000 0.291 30 I C -1.419 174.639 176.117 -0.098 0.000 1.031 30 I CA -2.236 59.026 61.300 -0.063 0.000 1.293 30 I CB 1.238 39.210 38.000 -0.047 0.000 1.403 30 I HN -0.066 nan 8.210 nan 0.000 0.484 31 P HA 0.044 nan 4.420 nan 0.000 0.269 31 P C -1.069 176.059 177.300 -0.286 0.000 1.215 31 P CA -0.248 62.750 63.100 -0.171 0.000 0.780 31 P CB 0.597 32.196 31.700 -0.168 0.000 0.898 32 D N 0.548 120.805 120.400 -0.238 0.000 2.478 32 D HA 0.132 4.772 4.640 0.001 0.000 0.274 32 D C 0.692 176.693 176.300 -0.499 0.000 1.234 32 D CA -0.209 53.616 54.000 -0.292 0.000 1.069 32 D CB -0.152 40.603 40.800 -0.074 0.000 1.113 32 D HN 0.214 nan 8.370 nan 0.000 0.571 33 F N -1.408 118.453 119.950 -0.148 0.000 2.317 33 F HA 0.295 4.823 4.527 0.003 0.000 0.290 33 F C 2.234 177.919 175.800 -0.192 0.000 1.075 33 F CA 0.247 58.033 58.000 -0.356 0.000 1.380 33 F CB 0.053 38.717 39.000 -0.561 0.000 1.093 33 F HN 0.071 nan 8.300 nan 0.000 0.524 34 R N -0.197 120.380 120.500 0.127 0.000 2.476 34 R HA 0.270 4.611 4.340 0.001 0.000 0.276 34 R C 1.037 177.388 176.300 0.084 0.000 0.941 34 R CA 0.068 56.259 56.100 0.151 0.000 1.088 34 R CB 0.366 30.776 30.300 0.184 0.000 1.216 34 R HN 0.197 nan 8.270 nan 0.000 0.533 35 G N 1.885 110.712 108.800 0.044 0.000 2.611 35 G HA2 0.094 4.055 3.960 0.001 0.000 0.273 35 G HA3 0.094 4.055 3.960 0.001 0.000 0.273 35 G C -1.589 173.324 174.900 0.022 0.000 1.305 35 G CA -0.930 44.183 45.100 0.023 0.000 1.010 35 G HN -0.177 nan 8.290 nan 0.000 0.509 36 P HA -0.110 nan 4.420 nan 0.000 0.216 36 P C 1.336 178.643 177.300 0.011 0.000 1.157 36 P CA 2.148 65.256 63.100 0.013 0.000 0.880 36 P CB -0.052 31.651 31.700 0.005 0.000 0.791 37 N N -0.601 118.100 118.700 0.001 0.000 2.380 37 N HA 0.346 5.087 4.740 0.001 0.000 0.255 37 N C 0.714 176.216 175.510 -0.014 0.000 1.158 37 N CA 0.101 53.148 53.050 -0.004 0.000 0.878 37 N CB -0.427 38.053 38.487 -0.012 0.000 1.138 37 N HN 0.197 nan 8.380 nan 0.000 0.509 38 G N -0.682 108.116 108.800 -0.004 0.000 2.539 38 G HA2 0.430 4.391 3.960 0.001 0.000 0.258 38 G HA3 0.430 4.391 3.960 0.001 0.000 0.258 38 G C 1.115 176.008 174.900 -0.010 0.000 1.202 38 G CA -0.410 44.666 45.100 -0.040 0.000 0.851 38 G HN 0.366 nan 8.290 nan 0.000 0.556 39 I N 0.039 120.546 120.570 -0.104 0.000 2.236 39 I HA -0.297 3.873 4.170 0.001 0.000 0.249 39 I C 1.897 178.185 176.117 0.285 0.000 1.102 39 I CA 1.581 62.916 61.300 0.059 0.000 1.365 39 I CB -0.132 37.813 38.000 -0.091 0.000 1.051 39 I HN 0.612 nan 8.210 nan 0.000 0.420 40 Y N 0.138 120.566 120.300 0.213 0.000 2.632 40 Y HA -0.102 4.448 4.550 0.001 0.000 0.301 40 Y C 2.121 178.080 175.900 0.097 0.000 1.172 40 Y CA -0.404 57.803 58.100 0.178 0.000 1.328 40 Y CB 0.028 38.593 38.460 0.176 0.000 1.016 40 Y HN 0.061 nan 8.280 nan 0.000 0.529 41 K N 0.480 121.013 120.400 0.220 0.000 2.228 41 K HA -0.071 4.250 4.320 0.001 0.000 0.202 41 K C 1.686 178.322 176.600 0.060 0.000 1.051 41 K CA 0.876 57.230 56.287 0.111 0.000 0.960 41 K CB 0.035 32.577 32.500 0.070 0.000 0.743 41 K HN 0.267 nan 8.250 nan 0.000 0.458 42 K N -1.192 119.250 120.400 0.071 0.000 2.262 42 K HA 0.090 4.411 4.320 0.001 0.000 0.200 42 K C -0.139 176.324 176.600 -0.228 0.000 1.058 42 K CA 0.257 56.484 56.287 -0.100 0.000 0.974 42 K CB 0.416 32.840 32.500 -0.126 0.000 0.910 42 K HN -0.108 nan 8.250 nan 0.000 0.484 43 Y N 0.660 121.043 120.300 0.139 0.000 2.496 43 Y HA 0.265 4.815 4.550 0.001 0.000 0.331 43 Y C 0.430 176.353 175.900 0.039 0.000 1.140 43 Y CA -0.921 57.228 58.100 0.082 0.000 1.166 43 Y CB 1.689 40.183 38.460 0.057 0.000 1.249 43 Y HN -0.008 nan 8.280 nan 0.000 0.479 44 S N 0.606 116.344 115.700 0.063 0.000 2.652 44 S HA 0.066 4.536 4.470 0.001 0.000 0.270 44 S C 0.930 175.365 174.600 -0.276 0.000 1.243 44 S CA -0.632 57.490 58.200 -0.129 0.000 0.999 44 S CB 1.438 64.533 63.200 -0.175 0.000 0.973 44 S HN 0.881 nan 8.310 nan 0.000 0.544 45 Q N 1.291 120.762 119.800 -0.549 0.000 2.291 45 Q HA -0.223 4.118 4.340 0.001 0.000 0.206 45 Q C 1.660 177.485 176.000 -0.292 0.000 0.976 45 Q CA 1.999 57.419 55.803 -0.637 0.000 0.875 45 Q CB -0.658 27.609 28.738 -0.784 0.000 0.927 45 Q HN 0.978 nan 8.270 nan 0.000 0.450 46 N N -0.757 117.763 118.700 -0.301 0.000 2.453 46 N HA -0.135 4.605 4.740 0.001 0.000 0.183 46 N C 1.768 177.181 175.510 -0.161 0.000 1.041 46 N CA 1.039 53.918 53.050 -0.285 0.000 0.900 46 N CB -0.339 37.848 38.487 -0.500 0.000 0.961 46 N HN 0.167 nan 8.380 nan 0.000 0.443 47 V N -2.487 117.345 119.914 -0.137 0.000 2.568 47 V HA -0.115 4.006 4.120 0.001 0.000 0.253 47 V C 1.235 177.374 176.094 0.076 0.000 1.072 47 V CA 1.280 63.533 62.300 -0.078 0.000 1.084 47 V CB -1.084 30.372 31.823 -0.611 0.000 0.676 47 V HN 0.269 nan 8.190 nan 0.000 0.469 48 F N 0.253 120.371 119.950 0.280 0.000 2.639 48 F HA 0.385 4.912 4.527 0.001 0.000 0.300 48 F C 0.482 176.653 175.800 0.617 0.000 1.109 48 F CA -0.789 57.475 58.000 0.440 0.000 1.335 48 F CB 0.267 39.444 39.000 0.295 0.000 1.014 48 F HN 0.165 nan 8.300 nan 0.000 0.537 49 D N 0.668 121.417 120.400 0.582 0.000 2.308 49 D HA 0.057 4.698 4.640 0.001 0.000 0.251 49 D C 1.296 177.800 176.300 0.340 0.000 1.127 49 D CA -0.011 54.256 54.000 0.445 0.000 0.876 49 D CB 1.534 42.478 40.800 0.240 0.000 1.176 49 D HN 0.034 nan 8.370 nan 0.000 0.446 50 I N 2.506 123.206 120.570 0.216 0.000 2.226 50 I HA -0.250 3.921 4.170 0.001 0.000 0.245 50 I C 1.787 177.923 176.117 0.032 0.000 1.100 50 I CA 1.577 62.828 61.300 -0.080 0.000 1.374 50 I CB -0.141 37.867 38.000 0.013 0.000 1.057 50 I HN 0.449 nan 8.210 nan 0.000 0.413 51 D N -0.537 119.961 120.400 0.162 0.000 2.144 51 D HA -0.297 4.344 4.640 0.001 0.000 0.199 51 D C 2.204 178.609 176.300 0.175 0.000 0.984 51 D CA 1.289 55.396 54.000 0.180 0.000 0.834 51 D CB -0.956 39.940 40.800 0.160 0.000 0.955 51 D HN 0.399 nan 8.370 nan 0.000 0.465 52 F N 0.710 120.698 119.950 0.065 0.000 2.186 52 F HA -0.042 4.486 4.527 0.002 0.000 0.299 52 F C 2.084 177.912 175.800 0.047 0.000 1.090 52 F CA 0.625 58.684 58.000 0.098 0.000 1.307 52 F CB -0.427 38.658 39.000 0.142 0.000 1.019 52 F HN -0.099 nan 8.300 nan 0.000 0.489 53 F N -0.325 119.536 119.950 -0.149 0.000 2.102 53 F HA -0.247 4.281 4.527 0.001 0.000 0.298 53 F C 2.009 177.575 175.800 -0.390 0.000 1.105 53 F CA 1.845 59.584 58.000 -0.436 0.000 1.239 53 F CB -1.133 37.194 39.000 -1.121 0.000 0.991 53 F HN 0.025 nan 8.300 nan 0.000 0.474 54 Y N -0.177 119.886 120.300 -0.395 0.000 2.293 54 Y HA -0.179 4.371 4.550 0.000 0.000 0.291 54 Y C 2.745 178.385 175.900 -0.433 0.000 1.137 54 Y CA 0.993 58.825 58.100 -0.446 0.000 1.202 54 Y CB -0.502 37.844 38.460 -0.189 0.000 0.990 54 Y HN 0.041 nan 8.280 nan 0.000 0.537 55 S N -1.490 114.040 115.700 -0.283 0.000 2.368 55 S HA -0.133 4.338 4.470 0.001 0.000 0.225 55 S C 0.341 174.416 174.600 -0.874 0.000 1.030 55 S CA 1.149 59.002 58.200 -0.578 0.000 0.999 55 S CB -0.130 62.677 63.200 -0.655 0.000 0.844 55 S HN 0.428 nan 8.310 nan 0.000 0.459 56 H N -0.565 118.220 119.070 -0.475 0.000 2.597 56 H HA 0.232 4.788 4.556 0.001 0.000 0.225 56 H C -2.266 172.831 175.328 -0.385 0.000 1.422 56 H CA -1.492 54.263 56.048 -0.489 0.000 1.335 56 H CB 0.518 29.780 29.762 -0.834 0.000 1.783 56 H HN 0.254 nan 8.280 nan 0.000 0.513 57 P HA -0.197 nan 4.420 nan 0.000 0.218 57 P C 1.597 178.976 177.300 0.132 0.000 1.148 57 P CA 1.244 64.191 63.100 -0.254 0.000 0.822 57 P CB 0.449 31.965 31.700 -0.307 0.000 0.784 58 E N 0.691 120.961 120.200 0.116 0.000 2.204 58 E HA -0.206 4.145 4.350 0.001 0.000 0.195 58 E C 1.536 178.244 176.600 0.180 0.000 0.990 58 E CA 1.182 57.692 56.400 0.184 0.000 0.821 58 E CB -0.678 29.086 29.700 0.106 0.000 0.750 58 E HN 0.236 nan 8.360 nan 0.000 0.477 59 E N 0.314 120.590 120.200 0.127 0.000 2.046 59 E HA -0.094 4.257 4.350 0.001 0.000 0.190 59 E C 1.890 178.624 176.600 0.224 0.000 0.982 59 E CA 0.716 57.213 56.400 0.162 0.000 0.800 59 E CB -0.568 29.205 29.700 0.121 0.000 0.756 59 E HN 0.342 nan 8.360 nan 0.000 0.449 60 F N 1.031 121.048 119.950 0.112 0.000 2.069 60 F HA -0.277 4.251 4.527 0.001 0.000 0.298 60 F C 2.118 177.946 175.800 0.047 0.000 1.113 60 F CA 1.498 59.555 58.000 0.095 0.000 1.214 60 F CB -0.524 38.566 39.000 0.150 0.000 0.978 60 F HN -0.021 nan 8.300 nan 0.000 0.474 61 Y N 0.406 120.829 120.300 0.206 0.000 2.333 61 Y HA -0.170 4.382 4.550 0.002 0.000 0.290 61 Y C 2.653 178.508 175.900 -0.074 0.000 1.144 61 Y CA 1.623 59.755 58.100 0.053 0.000 1.228 61 Y CB -0.870 37.737 38.460 0.246 0.000 0.985 61 Y HN 0.112 nan 8.280 nan 0.000 0.542 62 R N -0.273 120.296 120.500 0.115 0.000 2.075 62 R HA -0.198 4.142 4.340 0.001 0.000 0.232 62 R C 2.162 178.441 176.300 -0.036 0.000 1.126 62 R CA 1.599 57.745 56.100 0.076 0.000 0.963 62 R CB -0.731 29.651 30.300 0.135 0.000 0.858 62 R HN 0.304 nan 8.270 nan 0.000 0.435 63 F N 1.251 121.024 119.950 -0.295 0.000 2.102 63 F HA -0.056 4.472 4.527 0.002 0.000 0.298 63 F C 2.054 177.461 175.800 -0.655 0.000 1.105 63 F CA 1.435 59.070 58.000 -0.608 0.000 1.239 63 F CB -0.759 37.734 39.000 -0.846 0.000 0.991 63 F HN 0.120 nan 8.300 nan 0.000 0.474 64 A N 0.499 122.719 122.820 -1.000 0.000 1.958 64 A HA -0.297 4.024 4.320 0.001 0.000 0.221 64 A C 2.183 179.102 177.584 -1.107 0.000 1.178 64 A CA 2.273 53.569 52.037 -1.234 0.000 0.642 64 A CB -0.846 17.458 19.000 -1.160 0.000 0.816 64 A HN 0.523 nan 8.150 nan 0.000 0.453 65 K N -0.752 119.283 120.400 -0.610 0.000 2.209 65 K HA -0.024 4.296 4.320 0.001 0.000 0.204 65 K C 2.204 178.671 176.600 -0.221 0.000 1.048 65 K CA 1.602 57.759 56.287 -0.216 0.000 0.940 65 K CB -0.149 32.364 32.500 0.021 0.000 0.729 65 K HN 0.659 nan 8.250 nan 0.000 0.451 66 E N 0.050 120.041 120.200 -0.349 0.000 2.251 66 E HA 0.092 4.443 4.350 0.001 0.000 0.194 66 E C 1.847 178.199 176.600 -0.412 0.000 0.964 66 E CA 0.740 56.985 56.400 -0.258 0.000 0.868 66 E CB -0.302 29.342 29.700 -0.093 0.000 0.828 66 E HN 0.400 nan 8.360 nan 0.000 0.481 67 G N -0.946 107.338 108.800 -0.859 0.000 3.020 67 G HA2 0.373 4.333 3.960 0.001 0.000 0.217 67 G HA3 0.373 4.333 3.960 0.001 0.000 0.217 67 G C 1.339 175.879 174.900 -0.600 0.000 1.144 67 G CA 0.673 45.220 45.100 -0.921 0.000 0.760 67 G HN 0.390 nan 8.290 nan 0.000 0.548 68 I N -1.514 118.716 120.570 -0.567 0.000 3.685 68 I HA 0.232 4.403 4.170 0.001 0.000 0.258 68 I C 1.627 177.699 176.117 -0.075 0.000 1.135 68 I CA -0.170 60.957 61.300 -0.288 0.000 1.436 68 I CB 0.067 37.872 38.000 -0.325 0.000 1.670 68 I HN -0.093 nan 8.210 nan 0.000 0.424 69 F N 2.025 121.936 119.950 -0.065 0.000 2.154 69 F HA -0.085 4.443 4.527 0.002 0.000 0.301 69 F C -0.552 175.230 175.800 -0.030 0.000 1.087 69 F CA 1.042 59.032 58.000 -0.017 0.000 1.274 69 F CB -2.611 36.377 39.000 -0.021 0.000 1.009 69 F HN 0.096 nan 8.300 nan 0.000 0.485 70 P HA -0.168 nan 4.420 nan 0.000 0.223 70 P C 1.782 179.099 177.300 0.028 0.000 1.144 70 P CA 1.382 64.505 63.100 0.039 0.000 0.783 70 P CB -0.327 31.362 31.700 -0.018 0.000 0.771 71 M N -1.595 118.026 119.600 0.034 0.000 2.267 71 M HA -0.119 4.361 4.480 0.001 0.000 0.263 71 M C 1.361 177.682 176.300 0.034 0.000 1.063 71 M CA 1.259 56.575 55.300 0.026 0.000 1.090 71 M CB -0.666 31.958 32.600 0.041 0.000 1.392 71 M HN -0.050 nan 8.290 nan 0.000 0.422 72 L N -0.001 121.260 121.223 0.063 0.000 2.201 72 L HA -0.160 4.180 4.340 0.001 0.000 0.212 72 L C 2.287 179.169 176.870 0.020 0.000 1.105 72 L CA 1.518 56.387 54.840 0.048 0.000 0.775 72 L CB -1.385 40.711 42.059 0.062 0.000 0.913 72 L HN 0.378 nan 8.230 nan 0.000 0.440 73 Q N -0.489 119.321 119.800 0.017 0.000 2.424 73 Q HA 0.221 4.561 4.340 0.001 0.000 0.204 73 Q C 0.983 176.980 176.000 -0.005 0.000 0.933 73 Q CA 0.198 56.004 55.803 0.004 0.000 0.929 73 Q CB -0.105 28.636 28.738 0.005 0.000 1.037 73 Q HN 0.366 nan 8.270 nan 0.000 0.511 74 A N 1.402 124.216 122.820 -0.010 0.000 2.406 74 A HA 0.335 4.656 4.320 0.001 0.000 0.243 74 A C -0.086 177.476 177.584 -0.035 0.000 1.082 74 A CA 0.063 52.087 52.037 -0.021 0.000 0.786 74 A CB 0.368 19.352 19.000 -0.026 0.000 1.029 74 A HN 0.059 nan 8.150 nan 0.000 0.495 75 K N 1.032 121.410 120.400 -0.036 0.000 2.385 75 K HA 0.543 4.864 4.320 0.001 0.000 0.248 75 K C -2.866 173.697 176.600 -0.062 0.000 0.955 75 K CA -1.863 54.395 56.287 -0.048 0.000 0.816 75 K CB 1.708 34.195 32.500 -0.022 0.000 1.250 75 K HN 0.373 nan 8.250 nan 0.000 0.434 76 P HA -0.038 nan 4.420 nan 0.000 0.267 76 P C -1.163 176.202 177.300 0.108 0.000 1.201 76 P CA -0.120 62.926 63.100 -0.091 0.000 0.775 76 P CB 0.374 32.019 31.700 -0.092 0.000 0.854 77 N N 1.044 119.941 118.700 0.328 0.000 2.815 77 N HA 0.252 4.992 4.740 0.001 0.000 0.315 77 N C 0.417 175.999 175.510 0.119 0.000 1.320 77 N CA -0.768 52.380 53.050 0.163 0.000 0.846 77 N CB -0.261 38.288 38.487 0.104 0.000 1.344 77 N HN 0.084 nan 8.380 nan 0.000 0.593 78 L N -0.566 120.688 121.223 0.052 0.000 2.191 78 L HA 0.110 4.450 4.340 0.001 0.000 0.212 78 L C 2.099 178.987 176.870 0.030 0.000 1.103 78 L CA 1.857 56.719 54.840 0.037 0.000 0.769 78 L CB -1.133 40.935 42.059 0.014 0.000 0.908 78 L HN 0.818 nan 8.230 nan 0.000 0.438 79 A N -1.375 121.435 122.820 -0.016 0.000 1.898 79 A HA -0.240 4.081 4.320 0.001 0.000 0.216 79 A C 2.054 179.627 177.584 -0.018 0.000 1.181 79 A CA 1.803 53.816 52.037 -0.040 0.000 0.620 79 A CB -0.902 18.020 19.000 -0.131 0.000 0.819 79 A HN 0.636 nan 8.150 nan 0.000 0.442 80 H N -1.046 118.051 119.070 0.046 0.000 2.357 80 H HA -0.050 4.506 4.556 0.001 0.000 0.301 80 H C 2.057 177.437 175.328 0.087 0.000 1.082 80 H CA 1.462 57.549 56.048 0.065 0.000 1.342 80 H CB -0.087 29.655 29.762 -0.033 0.000 1.389 80 H HN 0.261 nan 8.280 nan 0.000 0.511 81 V N 0.728 120.747 119.914 0.175 0.000 2.295 81 V HA -0.229 3.892 4.120 0.001 0.000 0.246 81 V C 2.406 178.554 176.094 0.090 0.000 1.049 81 V CA 1.559 63.925 62.300 0.109 0.000 1.024 81 V CB -0.620 31.246 31.823 0.072 0.000 0.648 81 V HN 0.281 nan 8.190 nan 0.000 0.447 82 L N -0.187 121.083 121.223 0.078 0.000 2.013 82 L HA -0.198 4.143 4.340 0.001 0.000 0.212 82 L C 2.225 179.150 176.870 0.092 0.000 1.073 82 L CA 2.026 56.907 54.840 0.067 0.000 0.753 82 L CB -0.462 41.631 42.059 0.056 0.000 0.890 82 L HN 0.213 nan 8.230 nan 0.000 0.432 83 L N -0.784 120.512 121.223 0.121 0.000 2.093 83 L HA -0.155 4.186 4.340 0.001 0.000 0.208 83 L C 2.713 179.641 176.870 0.097 0.000 1.085 83 L CA 1.032 55.943 54.840 0.119 0.000 0.755 83 L CB -1.021 41.124 42.059 0.143 0.000 0.904 83 L HN 0.416 nan 8.230 nan 0.000 0.435 84 A N 0.010 122.897 122.820 0.111 0.000 1.902 84 A HA -0.175 4.146 4.320 0.001 0.000 0.217 84 A C 2.331 179.950 177.584 0.058 0.000 1.181 84 A CA 1.412 53.499 52.037 0.083 0.000 0.623 84 A CB -0.232 18.820 19.000 0.087 0.000 0.818 84 A HN 0.211 nan 8.150 nan 0.000 0.443 85 K N -0.209 120.225 120.400 0.057 0.000 2.103 85 K HA 0.076 4.397 4.320 0.001 0.000 0.204 85 K C 1.889 178.512 176.600 0.038 0.000 1.052 85 K CA 0.777 57.089 56.287 0.041 0.000 0.945 85 K CB -0.568 31.953 32.500 0.034 0.000 0.722 85 K HN 0.535 nan 8.250 nan 0.000 0.443 86 L N 1.051 122.304 121.223 0.050 0.000 2.083 86 L HA -0.166 4.175 4.340 0.001 0.000 0.209 86 L C 2.659 179.551 176.870 0.037 0.000 1.083 86 L CA 1.300 56.169 54.840 0.050 0.000 0.752 86 L CB -0.357 41.749 42.059 0.079 0.000 0.899 86 L HN 0.305 nan 8.230 nan 0.000 0.433 87 E N 0.465 120.687 120.200 0.037 0.000 2.072 87 E HA -0.281 4.069 4.350 0.001 0.000 0.191 87 E C 2.043 178.655 176.600 0.020 0.000 0.985 87 E CA 1.212 57.627 56.400 0.026 0.000 0.801 87 E CB 0.052 29.767 29.700 0.024 0.000 0.750 87 E HN 0.448 nan 8.360 nan 0.000 0.452 88 E N 0.475 120.689 120.200 0.022 0.000 2.118 88 E HA -0.196 4.155 4.350 0.001 0.000 0.195 88 E C 1.692 178.300 176.600 0.012 0.000 0.992 88 E CA 1.111 57.521 56.400 0.017 0.000 0.804 88 E CB 0.120 29.831 29.700 0.019 0.000 0.741 88 E HN 0.093 nan 8.360 nan 0.000 0.458 89 K N -1.065 119.343 120.400 0.013 0.000 2.487 89 K HA 0.021 4.341 4.320 0.001 0.000 0.192 89 K C 0.794 177.396 176.600 0.004 0.000 1.027 89 K CA 0.462 56.753 56.287 0.007 0.000 1.054 89 K CB 0.366 32.871 32.500 0.007 0.000 0.824 89 K HN 0.315 nan 8.250 nan 0.000 0.510 90 G N 1.329 110.133 108.800 0.006 0.000 2.160 90 G HA2 -0.257 3.703 3.960 0.001 0.000 0.251 90 G HA3 -0.257 3.703 3.960 0.001 0.000 0.251 90 G C 0.481 175.382 174.900 0.001 0.000 1.008 90 G CA 0.099 45.201 45.100 0.003 0.000 0.724 90 G HN 0.303 nan 8.290 nan 0.000 0.514 91 L N -0.357 120.869 121.223 0.006 0.000 2.554 91 L HA 0.445 4.786 4.340 0.001 0.000 0.225 91 L C 1.394 178.273 176.870 0.015 0.000 1.104 91 L CA 0.477 55.318 54.840 0.002 0.000 0.866 91 L CB 0.077 42.137 42.059 0.001 0.000 1.047 91 L HN 0.589 nan 8.230 nan 0.000 0.468 92 I N -5.041 115.542 120.570 0.023 0.000 2.769 92 I HA 0.398 4.569 4.170 0.001 0.000 0.298 92 I C 0.624 176.748 176.117 0.011 0.000 1.128 92 I CA -0.661 60.653 61.300 0.024 0.000 1.031 92 I CB 2.274 40.299 38.000 0.042 0.000 1.235 92 I HN -0.244 nan 8.210 nan 0.000 0.423 93 E N 4.302 124.506 120.200 0.005 0.000 2.122 93 E HA 0.400 4.751 4.350 0.001 0.000 0.190 93 E C 0.221 176.817 176.600 -0.007 0.000 0.977 93 E CA 1.211 57.610 56.400 -0.002 0.000 0.820 93 E CB 0.371 30.068 29.700 -0.004 0.000 0.770 93 E HN 0.891 nan 8.360 nan 0.000 0.462 94 A N -0.928 121.884 122.820 -0.013 0.000 2.608 94 A HA 0.578 4.899 4.320 0.001 0.000 0.292 94 A C -1.623 175.929 177.584 -0.053 0.000 1.066 94 A CA -0.591 51.428 52.037 -0.030 0.000 0.676 94 A CB 1.549 20.532 19.000 -0.029 0.000 1.277 94 A HN -0.052 nan 8.150 nan 0.000 0.413 95 V N 1.839 121.696 119.914 -0.096 0.000 2.370 95 V HA 0.414 4.535 4.120 0.001 0.000 0.283 95 V C -0.416 175.591 176.094 -0.146 0.000 1.023 95 V CA -0.110 62.084 62.300 -0.176 0.000 0.857 95 V CB 1.089 32.684 31.823 -0.380 0.000 0.985 95 V HN 0.627 nan 8.190 nan 0.000 0.443 96 I N 4.328 124.834 120.570 -0.107 0.000 2.321 96 I HA 0.430 4.601 4.170 0.001 0.000 0.291 96 I C 0.308 176.386 176.117 -0.065 0.000 0.998 96 I CA 0.205 61.462 61.300 -0.072 0.000 1.227 96 I CB 1.733 39.703 38.000 -0.050 0.000 1.368 96 I HN 0.581 nan 8.210 nan 0.000 0.466 97 T N 4.262 118.793 114.554 -0.039 0.000 2.893 97 T HA 0.295 4.645 4.350 0.001 0.000 0.291 97 T C 0.317 175.017 174.700 0.001 0.000 1.028 97 T CA -0.391 61.721 62.100 0.019 0.000 0.995 97 T CB 1.623 70.572 68.868 0.135 0.000 1.051 97 T HN 0.656 nan 8.240 nan 0.000 0.470 98 Q N 1.747 121.548 119.800 0.001 0.000 2.360 98 Q HA 0.197 4.537 4.340 0.001 0.000 0.202 98 Q C -0.055 175.920 176.000 -0.041 0.000 0.915 98 Q CA -0.025 55.745 55.803 -0.055 0.000 0.943 98 Q CB 0.318 29.014 28.738 -0.070 0.000 1.064 98 Q HN 0.464 nan 8.270 nan 0.000 0.511 99 N N 0.977 119.698 118.700 0.035 0.000 2.518 99 N HA 0.122 4.862 4.740 0.001 0.000 0.283 99 N C 0.660 176.190 175.510 0.033 0.000 1.119 99 N CA -0.056 53.028 53.050 0.057 0.000 0.983 99 N CB 1.071 39.619 38.487 0.103 0.000 1.139 99 N HN 0.191 nan 8.380 nan 0.000 0.465 100 I N -1.946 118.639 120.570 0.025 0.000 3.883 100 I HA 0.133 4.303 4.170 0.001 0.000 0.326 100 I C 0.521 176.661 176.117 0.038 0.000 1.283 100 I CA 0.042 61.353 61.300 0.018 0.000 1.161 100 I CB -0.095 37.903 38.000 -0.002 0.000 1.012 100 I HN 0.218 nan 8.210 nan 0.000 0.421 101 D N 0.880 121.300 120.400 0.034 0.000 2.371 101 D HA -0.154 4.487 4.640 0.001 0.000 0.221 101 D C 1.074 177.365 176.300 -0.016 0.000 0.986 101 D CA 0.093 54.099 54.000 0.011 0.000 0.899 101 D CB -0.214 40.578 40.800 -0.013 0.000 0.902 101 D HN 0.237 nan 8.370 nan 0.000 0.530 102 R N -0.834 119.664 120.500 -0.003 0.000 3.946 102 R HA -0.187 4.154 4.340 0.001 0.000 0.329 102 R C 0.866 177.120 176.300 -0.078 0.000 1.209 102 R CA 0.705 56.801 56.100 -0.006 0.000 0.909 102 R CB -2.278 28.029 30.300 0.011 0.000 1.355 102 R HN 0.400 nan 8.270 nan 0.000 0.539 103 L N -0.730 120.369 121.223 -0.206 0.000 2.313 103 L HA -0.068 4.273 4.340 0.001 0.000 0.214 103 L C 2.382 178.995 176.870 -0.429 0.000 1.119 103 L CA 0.816 55.386 54.840 -0.449 0.000 0.809 103 L CB -0.396 41.145 42.059 -0.862 0.000 0.933 103 L HN 0.255 nan 8.230 nan 0.000 0.449 104 H N 0.289 119.299 119.070 -0.100 0.000 2.321 104 H HA -0.159 4.397 4.556 0.001 0.000 0.300 104 H C 2.272 177.603 175.328 0.004 0.000 1.087 104 H CA 1.591 57.658 56.048 0.033 0.000 1.319 104 H CB -0.091 29.721 29.762 0.083 0.000 1.379 104 H HN 0.354 nan 8.280 nan 0.000 0.501 105 Q N 0.555 120.427 119.800 0.121 0.000 2.084 105 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 105 Q C 2.411 178.426 176.000 0.026 0.000 0.978 105 Q CA 0.966 56.808 55.803 0.064 0.000 0.844 105 Q CB -0.086 28.680 28.738 0.047 0.000 0.898 105 Q HN 0.311 nan 8.270 nan 0.000 0.426 106 R N -0.136 120.356 120.500 -0.013 0.000 2.193 106 R HA -0.035 4.305 4.340 0.001 0.000 0.229 106 R C 1.772 178.059 176.300 -0.022 0.000 1.110 106 R CA 1.067 57.149 56.100 -0.031 0.000 0.988 106 R CB -0.202 30.058 30.300 -0.067 0.000 0.871 106 R HN 0.204 nan 8.270 nan 0.000 0.458 107 A N -0.334 122.480 122.820 -0.009 0.000 2.218 107 A HA 0.243 4.564 4.320 0.001 0.000 0.209 107 A C 1.365 178.980 177.584 0.052 0.000 1.168 107 A CA 0.776 52.832 52.037 0.032 0.000 0.804 107 A CB 0.222 19.274 19.000 0.087 0.000 0.834 107 A HN 0.416 nan 8.150 nan 0.000 0.482 108 G N -1.219 107.610 108.800 0.047 0.000 2.163 108 G HA2 -0.175 3.786 3.960 0.001 0.000 0.213 108 G HA3 -0.175 3.786 3.960 0.001 0.000 0.213 108 G C 0.238 175.169 174.900 0.052 0.000 0.991 108 G CA 0.139 45.265 45.100 0.043 0.000 0.653 108 G HN 0.529 nan 8.290 nan 0.000 0.518 109 S N 0.057 115.802 115.700 0.075 0.000 2.549 109 S HA 0.376 4.846 4.470 0.001 0.000 0.279 109 S C 1.371 175.997 174.600 0.042 0.000 1.321 109 S CA 0.380 58.619 58.200 0.065 0.000 1.054 109 S CB 1.495 64.748 63.200 0.088 0.000 0.899 109 S HN 0.475 nan 8.310 nan 0.000 0.497 110 K N 1.879 122.295 120.400 0.026 0.000 2.244 110 K HA 0.125 4.446 4.320 0.001 0.000 0.200 110 K C 0.049 176.654 176.600 0.009 0.000 1.052 110 K CA 0.628 56.926 56.287 0.017 0.000 0.980 110 K CB 0.202 32.710 32.500 0.013 0.000 0.838 110 K HN 0.345 nan 8.250 nan 0.000 0.481 111 K N 2.104 122.504 120.400 0.000 0.000 2.419 111 K HA 0.284 4.605 4.320 0.001 0.000 0.244 111 K C -1.363 175.222 176.600 -0.026 0.000 1.045 111 K CA -0.239 56.042 56.287 -0.010 0.000 1.004 111 K CB 1.775 34.269 32.500 -0.012 0.000 1.376 111 K HN -0.170 nan 8.250 nan 0.000 0.460 112 V N 5.000 124.903 119.914 -0.020 0.000 2.407 112 V HA 0.389 4.510 4.120 0.001 0.000 0.291 112 V C -0.161 175.919 176.094 -0.023 0.000 1.018 112 V CA -0.836 61.443 62.300 -0.035 0.000 0.842 112 V CB 1.517 33.343 31.823 0.004 0.000 0.996 112 V HN 0.577 nan 8.190 nan 0.000 0.426 113 I N 4.084 124.632 120.570 -0.037 0.000 2.297 113 I HA 0.324 4.494 4.170 0.001 0.000 0.291 113 I C 0.452 176.553 176.117 -0.026 0.000 1.033 113 I CA -0.040 61.243 61.300 -0.029 0.000 1.253 113 I CB 0.986 38.965 38.000 -0.034 0.000 1.396 113 I HN 0.609 nan 8.210 nan 0.000 0.476 114 E N 6.683 126.872 120.200 -0.019 0.000 1.993 114 E HA 0.198 4.549 4.350 0.001 0.000 0.271 114 E C 0.702 177.278 176.600 -0.041 0.000 1.008 114 E CA -0.193 56.196 56.400 -0.018 0.000 0.814 114 E CB 0.917 30.613 29.700 -0.007 0.000 1.098 114 E HN 0.654 nan 8.360 nan 0.000 0.407 115 L N 1.453 122.644 121.223 -0.054 0.000 2.376 115 L HA -0.064 4.277 4.340 0.001 0.000 0.219 115 L C 1.716 178.520 176.870 -0.111 0.000 1.133 115 L CA 0.715 55.509 54.840 -0.076 0.000 0.816 115 L CB -0.006 42.003 42.059 -0.083 0.000 0.933 115 L HN 0.462 nan 8.230 nan 0.000 0.449 116 A N -0.830 121.916 122.820 -0.123 0.000 2.431 116 A HA 0.533 4.853 4.320 0.001 0.000 0.239 116 A C 1.124 178.611 177.584 -0.161 0.000 1.230 116 A CA 0.426 52.351 52.037 -0.187 0.000 0.928 116 A CB 0.145 18.998 19.000 -0.245 0.000 1.006 116 A HN 0.403 nan 8.150 nan 0.000 0.520 117 G N 0.469 109.212 108.800 -0.096 0.000 2.527 117 G HA2 -0.009 3.952 3.960 0.001 0.000 0.227 117 G HA3 -0.009 3.952 3.960 0.001 0.000 0.227 117 G C -0.483 174.390 174.900 -0.044 0.000 1.291 117 G CA 0.169 45.229 45.100 -0.067 0.000 0.904 117 G HN 1.822 nan 8.290 nan 0.000 0.577 118 N N -2.933 115.749 118.700 -0.030 0.000 2.710 118 N HA 0.511 5.251 4.740 0.001 0.000 0.257 118 N C 0.209 175.738 175.510 0.030 0.000 1.327 118 N CA 0.156 53.212 53.050 0.009 0.000 0.861 118 N CB 1.696 40.200 38.487 0.028 0.000 1.532 118 N HN 1.286 nan 8.380 nan 0.000 0.499 119 V N 0.277 120.238 119.914 0.077 0.000 3.041 119 V HA 0.010 4.131 4.120 0.001 0.000 0.260 119 V C 1.244 177.484 176.094 0.243 0.000 1.105 119 V CA 1.604 63.996 62.300 0.154 0.000 1.125 119 V CB -0.652 31.262 31.823 0.152 0.000 0.730 119 V HN 0.758 nan 8.190 nan 0.000 0.479 120 E N -0.434 119.877 120.200 0.186 0.000 2.276 120 E HA 0.058 4.409 4.350 0.001 0.000 0.193 120 E C 0.473 177.254 176.600 0.301 0.000 0.983 120 E CA 0.151 56.683 56.400 0.220 0.000 0.861 120 E CB 0.333 30.115 29.700 0.137 0.000 0.817 120 E HN 0.661 nan 8.360 nan 0.000 0.485 121 E N -0.132 120.203 120.200 0.226 0.000 2.191 121 E HA 0.388 4.739 4.350 0.001 0.000 0.278 121 E C -1.296 175.432 176.600 0.212 0.000 0.972 121 E CA -0.284 56.266 56.400 0.249 0.000 0.804 121 E CB 1.319 31.115 29.700 0.160 0.000 1.110 121 E HN -0.007 nan 8.360 nan 0.000 0.394 122 Y N 0.969 121.451 120.300 0.302 0.000 2.581 122 Y HA 0.457 5.008 4.550 0.002 0.000 0.345 122 Y C -0.951 175.226 175.900 0.461 0.000 1.036 122 Y CA -0.901 57.395 58.100 0.327 0.000 1.042 122 Y CB 1.779 40.417 38.460 0.297 0.000 1.289 122 Y HN 0.504 nan 8.280 nan 0.000 0.471 123 Y N -1.391 119.154 120.300 0.408 0.000 2.604 123 Y HA 0.531 5.081 4.550 0.001 0.000 0.331 123 Y C -1.113 174.994 175.900 0.344 0.000 1.158 123 Y CA -1.988 56.328 58.100 0.361 0.000 1.056 123 Y CB 0.211 38.802 38.460 0.219 0.000 1.330 123 Y HN 0.794 nan 8.280 nan 0.000 0.457 124 C N 3.464 123.028 119.300 0.440 0.000 2.653 124 C HA 0.323 4.784 4.460 0.001 0.000 0.421 124 C C 2.062 177.223 174.990 0.286 0.000 1.334 124 C CA 0.437 59.633 59.018 0.295 0.000 1.885 124 C CB -0.176 27.744 27.740 0.300 0.000 2.645 124 C HN 1.009 nan 8.230 nan 0.000 0.601 125 V N 4.677 124.712 119.914 0.202 0.000 2.515 125 V HA -0.051 4.070 4.120 0.001 0.000 0.250 125 V C 2.378 178.591 176.094 0.199 0.000 1.058 125 V CA 1.833 64.272 62.300 0.232 0.000 1.064 125 V CB -0.911 31.078 31.823 0.276 0.000 0.675 125 V HN 0.929 nan 8.190 nan 0.000 0.461 126 R N 0.750 121.342 120.500 0.153 0.000 2.048 126 R HA 0.084 4.425 4.340 0.001 0.000 0.224 126 R C 2.273 178.646 176.300 0.122 0.000 1.163 126 R CA 1.982 58.146 56.100 0.108 0.000 0.956 126 R CB -0.936 29.410 30.300 0.076 0.000 0.849 126 R HN 0.789 nan 8.270 nan 0.000 0.435 127 C N -0.265 119.119 119.300 0.140 0.000 2.791 127 C HA 0.377 4.838 4.460 0.001 0.000 0.270 127 C C 0.078 175.158 174.990 0.150 0.000 1.257 127 C CA -0.320 58.773 59.018 0.124 0.000 1.699 127 C CB -0.623 27.181 27.740 0.107 0.000 1.904 127 C HN 0.674 nan 8.230 nan 0.000 0.603 128 E N 0.286 120.625 120.200 0.232 0.000 2.971 128 E HA -0.259 4.092 4.350 0.001 0.000 0.278 128 E C 0.118 176.853 176.600 0.224 0.000 1.009 128 E CA 0.781 57.341 56.400 0.267 0.000 0.862 128 E CB -1.096 28.669 29.700 0.109 0.000 1.436 128 E HN 0.850 nan 8.360 nan 0.000 0.434 129 K N 1.910 122.449 120.400 0.232 0.000 2.412 129 K HA 0.060 4.381 4.320 0.001 0.000 0.281 129 K C -0.145 176.581 176.600 0.210 0.000 1.027 129 K CA 0.284 56.664 56.287 0.154 0.000 0.989 129 K CB 0.515 33.098 32.500 0.139 0.000 0.935 129 K HN -0.020 nan 8.250 nan 0.000 0.475 130 K N 3.373 123.802 120.400 0.050 0.000 2.218 130 K HA 0.195 4.516 4.320 0.001 0.000 0.276 130 K C -0.951 175.575 176.600 -0.124 0.000 1.022 130 K CA -0.284 56.064 56.287 0.102 0.000 0.946 130 K CB 0.661 33.198 32.500 0.061 0.000 1.000 130 K HN 0.382 nan 8.250 nan 0.000 0.468 131 Y N -0.334 120.094 120.300 0.213 0.000 2.553 131 Y HA 0.169 4.720 4.550 0.001 0.000 0.347 131 Y C 0.412 176.428 175.900 0.194 0.000 1.019 131 Y CA -0.895 57.302 58.100 0.162 0.000 1.032 131 Y CB 2.223 40.766 38.460 0.139 0.000 1.284 131 Y HN 0.678 nan 8.280 nan 0.000 0.466 132 T N -2.085 112.627 114.554 0.264 0.000 2.874 132 T HA 0.225 4.576 4.350 0.001 0.000 0.281 132 T C 0.979 175.757 174.700 0.130 0.000 0.994 132 T CA -0.483 61.739 62.100 0.203 0.000 1.015 132 T CB 1.446 70.378 68.868 0.106 0.000 1.028 132 T HN 0.578 nan 8.240 nan 0.000 0.523 133 V N 1.120 121.132 119.914 0.164 0.000 2.392 133 V HA -0.160 3.961 4.120 0.001 0.000 0.249 133 V C 2.366 178.323 176.094 -0.228 0.000 1.059 133 V CA 2.323 64.610 62.300 -0.023 0.000 1.051 133 V CB -1.004 30.966 31.823 0.245 0.000 0.658 133 V HN 0.970 nan 8.190 nan 0.000 0.455 134 E N 0.212 120.345 120.200 -0.112 0.000 2.077 134 E HA -0.196 4.155 4.350 0.001 0.000 0.193 134 E C 1.932 178.444 176.600 -0.145 0.000 0.989 134 E CA 1.657 57.974 56.400 -0.139 0.000 0.800 134 E CB -0.385 29.278 29.700 -0.062 0.000 0.746 134 E HN 0.667 nan 8.360 nan 0.000 0.452 135 D N -0.153 120.204 120.400 -0.073 0.000 2.123 135 D HA -0.136 4.504 4.640 0.001 0.000 0.196 135 D C 1.952 178.159 176.300 -0.155 0.000 0.992 135 D CA 0.992 54.979 54.000 -0.022 0.000 0.833 135 D CB -0.281 40.638 40.800 0.197 0.000 0.954 135 D HN 0.066 nan 8.370 nan 0.000 0.455 136 V N 0.898 120.631 119.914 -0.301 0.000 2.407 136 V HA -0.140 3.981 4.120 0.001 0.000 0.245 136 V C 2.521 178.352 176.094 -0.438 0.000 1.041 136 V CA 0.752 62.783 62.300 -0.448 0.000 1.040 136 V CB -0.287 31.100 31.823 -0.726 0.000 0.671 136 V HN 0.145 nan 8.190 nan 0.000 0.455 137 I N 0.138 120.376 120.570 -0.553 0.000 2.151 137 I HA -0.339 3.832 4.170 0.001 0.000 0.243 137 I C 2.578 178.523 176.117 -0.285 0.000 1.080 137 I CA 2.036 63.007 61.300 -0.548 0.000 1.339 137 I CB -0.407 37.232 38.000 -0.601 0.000 1.039 137 I HN 0.281 nan 8.210 nan 0.000 0.409 138 K N 1.368 121.637 120.400 -0.218 0.000 2.009 138 K HA -0.245 4.075 4.320 0.001 0.000 0.210 138 K C 2.172 178.694 176.600 -0.129 0.000 1.049 138 K CA 1.733 57.938 56.287 -0.138 0.000 0.929 138 K CB -0.047 32.395 32.500 -0.097 0.000 0.714 138 K HN 0.100 nan 8.250 nan 0.000 0.440 139 K N 0.440 120.746 120.400 -0.157 0.000 2.113 139 K HA -0.133 4.188 4.320 0.001 0.000 0.208 139 K C 1.846 178.363 176.600 -0.139 0.000 1.047 139 K CA 1.530 57.725 56.287 -0.153 0.000 0.928 139 K CB -0.095 32.276 32.500 -0.215 0.000 0.716 139 K HN 0.206 nan 8.250 nan 0.000 0.446 140 L N 0.537 121.667 121.223 -0.154 0.000 2.610 140 L HA -0.059 4.281 4.340 0.001 0.000 0.232 140 L C 1.559 178.398 176.870 -0.052 0.000 1.149 140 L CA 0.497 55.279 54.840 -0.097 0.000 0.872 140 L CB -0.173 41.852 42.059 -0.058 0.000 0.992 140 L HN 0.202 nan 8.230 nan 0.000 0.447 141 E N -0.593 119.568 120.200 -0.064 0.000 2.274 141 E HA -0.134 4.217 4.350 0.001 0.000 0.194 141 E C 2.072 178.653 176.600 -0.032 0.000 0.996 141 E CA 1.035 57.410 56.400 -0.041 0.000 0.840 141 E CB 0.231 29.903 29.700 -0.047 0.000 0.772 141 E HN 0.374 nan 8.360 nan 0.000 0.491 142 S N -0.133 115.542 115.700 -0.041 0.000 2.460 142 S HA 0.044 4.515 4.470 0.001 0.000 0.185 142 S C 1.186 175.769 174.600 -0.028 0.000 0.908 142 S CA 0.078 58.259 58.200 -0.032 0.000 0.894 142 S CB -0.039 63.139 63.200 -0.036 0.000 0.855 142 S HN 0.099 nan 8.310 nan 0.000 0.574 143 S N 0.287 115.963 115.700 -0.040 0.000 2.634 143 S HA 0.263 4.734 4.470 0.001 0.000 0.261 143 S C -0.042 174.542 174.600 -0.026 0.000 1.271 143 S CA -0.147 58.033 58.200 -0.034 0.000 0.985 143 S CB 0.358 63.529 63.200 -0.049 0.000 0.968 143 S HN 0.545 nan 8.310 nan 0.000 0.568 144 D N -0.295 120.102 120.400 -0.006 0.000 2.379 144 D HA 0.192 4.832 4.640 0.001 0.000 0.208 144 D C -0.385 175.942 176.300 0.045 0.000 1.065 144 D CA 0.398 54.415 54.000 0.029 0.000 0.848 144 D CB 0.495 41.324 40.800 0.047 0.000 0.949 144 D HN 0.335 nan 8.370 nan 0.000 0.509 145 V N -1.360 118.547 119.914 -0.011 0.000 2.733 145 V HA 0.593 4.714 4.120 0.001 0.000 0.306 145 V C -2.962 173.051 176.094 -0.135 0.000 1.084 145 V CA -2.283 60.002 62.300 -0.025 0.000 0.905 145 V CB 2.504 34.350 31.823 0.038 0.000 1.010 145 V HN -0.241 nan 8.190 nan 0.000 0.424 146 P HA 0.462 nan 4.420 nan 0.000 0.287 146 P C -1.155 176.040 177.300 -0.175 0.000 1.294 146 P CA -0.174 62.764 63.100 -0.271 0.000 0.776 146 P CB 1.278 32.726 31.700 -0.420 0.000 0.889 147 L N 3.391 124.527 121.223 -0.146 0.000 2.334 147 L HA 0.358 4.698 4.340 0.001 0.000 0.272 147 L C 1.008 177.815 176.870 -0.105 0.000 1.020 147 L CA -1.117 53.672 54.840 -0.086 0.000 0.812 147 L CB 1.131 43.167 42.059 -0.039 0.000 1.264 147 L HN 0.495 nan 8.230 nan 0.000 0.439 148 C N 1.474 120.764 119.300 -0.016 0.000 2.689 148 C HA 0.077 4.538 4.460 0.001 0.000 0.409 148 C C 1.891 176.959 174.990 0.131 0.000 1.293 148 C CA -0.330 58.748 59.018 0.101 0.000 2.136 148 C CB 0.073 27.923 27.740 0.182 0.000 2.719 148 C HN 0.864 nan 8.230 nan 0.000 0.644 149 D N 1.372 121.915 120.400 0.239 0.000 2.077 149 D HA -0.075 4.565 4.640 0.001 0.000 0.196 149 D C 1.490 177.853 176.300 0.105 0.000 0.986 149 D CA 1.684 55.778 54.000 0.157 0.000 0.829 149 D CB -0.274 40.627 40.800 0.170 0.000 0.983 149 D HN 0.685 nan 8.370 nan 0.000 0.453 150 D N -0.504 119.962 120.400 0.111 0.000 2.269 150 D HA -0.058 4.582 4.640 0.001 0.000 0.208 150 D C 1.851 178.191 176.300 0.067 0.000 0.963 150 D CA 0.558 54.603 54.000 0.076 0.000 0.864 150 D CB 0.025 40.867 40.800 0.070 0.000 0.936 150 D HN 0.363 nan 8.370 nan 0.000 0.505 151 C N -1.781 117.565 119.300 0.077 0.000 4.154 151 C HA 0.373 4.834 4.460 0.001 0.000 0.359 151 C C 0.796 175.817 174.990 0.052 0.000 1.702 151 C CA -0.213 58.842 59.018 0.061 0.000 1.900 151 C CB -0.962 26.819 27.740 0.068 0.000 3.051 151 C HN 0.184 nan 8.230 nan 0.000 0.670 152 N N 1.339 120.071 118.700 0.055 0.000 2.753 152 N HA -0.161 4.579 4.740 0.001 0.000 0.251 152 N C -0.027 175.500 175.510 0.028 0.000 1.097 152 N CA 1.009 54.079 53.050 0.034 0.000 0.786 152 N CB -1.261 37.239 38.487 0.022 0.000 1.137 152 N HN 0.827 nan 8.380 nan 0.000 0.566 153 S N -0.465 115.263 115.700 0.046 0.000 2.681 153 S HA 0.437 4.908 4.470 0.001 0.000 0.270 153 S C 0.228 174.856 174.600 0.048 0.000 1.209 153 S CA -0.816 57.410 58.200 0.043 0.000 0.988 153 S CB 1.110 64.345 63.200 0.058 0.000 1.006 153 S HN 0.356 nan 8.310 nan 0.000 0.558 154 L N 1.349 122.604 121.223 0.054 0.000 2.525 154 L HA 0.261 4.602 4.340 0.001 0.000 0.278 154 L C -0.746 176.201 176.870 0.128 0.000 1.218 154 L CA 0.678 55.563 54.840 0.076 0.000 0.878 154 L CB -0.383 41.714 42.059 0.064 0.000 1.127 154 L HN 0.479 nan 8.230 nan 0.000 0.492 155 I N 5.276 125.926 120.570 0.133 0.000 2.359 155 I HA 0.426 4.596 4.170 0.001 0.000 0.294 155 I C 0.031 176.385 176.117 0.395 0.000 0.987 155 I CA -0.527 60.873 61.300 0.167 0.000 1.225 155 I CB 1.012 39.001 38.000 -0.018 0.000 1.366 155 I HN 0.692 nan 8.210 nan 0.000 0.466 156 R N 7.116 127.744 120.500 0.214 0.000 2.778 156 R HA 0.689 5.029 4.340 0.001 0.000 0.277 156 R C -2.965 173.261 176.300 -0.124 0.000 0.977 156 R CA -1.948 54.210 56.100 0.097 0.000 0.950 156 R CB 1.419 31.574 30.300 -0.242 0.000 1.165 156 R HN 0.175 nan 8.270 nan 0.000 0.474 157 P HA 0.034 nan 4.420 nan 0.000 0.274 157 P C -0.910 176.150 177.300 -0.400 0.000 1.237 157 P CA -0.475 62.142 63.100 -0.804 0.000 0.793 157 P CB 0.610 31.953 31.700 -0.596 0.000 0.977 158 N N 1.872 120.421 118.700 -0.253 0.000 3.331 158 N HA 0.155 4.896 4.740 0.001 0.000 0.303 158 N C -0.803 174.663 175.510 -0.073 0.000 1.326 158 N CA 0.008 53.081 53.050 0.038 0.000 1.207 158 N CB -0.974 37.600 38.487 0.146 0.000 1.477 158 N HN 0.193 nan 8.380 nan 0.000 0.541 159 I N 0.324 120.798 120.570 -0.160 0.000 2.892 159 I HA 0.362 4.532 4.170 0.001 0.000 0.306 159 I C -0.038 175.926 176.117 -0.255 0.000 1.078 159 I CA -1.206 59.941 61.300 -0.254 0.000 1.032 159 I CB 1.724 39.479 38.000 -0.407 0.000 1.229 159 I HN -0.228 nan 8.210 nan 0.000 0.435 160 V N 4.501 124.236 119.914 -0.299 0.000 2.385 160 V HA 0.293 4.414 4.120 0.001 0.000 0.269 160 V C -0.048 175.827 176.094 -0.365 0.000 1.043 160 V CA -0.335 61.831 62.300 -0.223 0.000 0.906 160 V CB 0.301 31.998 31.823 -0.210 0.000 0.995 160 V HN 0.351 nan 8.190 nan 0.000 0.467 161 F N 3.538 123.353 119.950 -0.225 0.000 2.380 161 F HA 0.474 5.001 4.527 0.000 0.000 0.325 161 F C 0.532 176.246 175.800 -0.144 0.000 1.136 161 F CA -0.426 57.484 58.000 -0.151 0.000 1.171 161 F CB 0.556 39.498 39.000 -0.097 0.000 1.230 161 F HN 0.307 nan 8.300 nan 0.000 0.554 162 F N 1.349 121.407 119.950 0.181 0.000 2.608 162 F HA 0.288 4.814 4.527 -0.001 0.000 0.380 162 F C 1.262 177.139 175.800 0.128 0.000 1.083 162 F CA 1.266 59.334 58.000 0.112 0.000 1.266 162 F CB -0.147 38.913 39.000 0.101 0.000 1.076 162 F HN 0.664 nan 8.300 nan 0.000 0.574 163 G N 1.782 110.739 108.800 0.261 0.000 2.195 163 G HA2 -0.238 3.723 3.960 0.001 0.000 0.246 163 G HA3 -0.238 3.723 3.960 0.001 0.000 0.246 163 G C 0.082 175.062 174.900 0.133 0.000 0.984 163 G CA -0.177 45.032 45.100 0.181 0.000 0.633 163 G HN 0.566 nan 8.290 nan 0.000 0.525 164 E N 0.334 120.602 120.200 0.114 0.000 2.248 164 E HA 0.412 4.763 4.350 0.001 0.000 0.272 164 E C 0.003 176.632 176.600 0.048 0.000 1.008 164 E CA -0.752 55.700 56.400 0.087 0.000 0.856 164 E CB 0.757 30.514 29.700 0.096 0.000 1.120 164 E HN 0.401 nan 8.360 nan 0.000 0.397 165 N N 1.045 119.773 118.700 0.047 0.000 2.492 165 N HA 0.050 4.791 4.740 0.001 0.000 0.260 165 N C -0.712 174.801 175.510 0.006 0.000 1.215 165 N CA -0.375 52.691 53.050 0.027 0.000 0.923 165 N CB 0.440 38.946 38.487 0.031 0.000 1.092 165 N HN 0.162 nan 8.380 nan 0.000 0.448 166 L N 3.174 124.389 121.223 -0.013 0.000 2.464 166 L HA 0.233 4.574 4.340 0.001 0.000 0.264 166 L C -1.695 175.162 176.870 -0.020 0.000 1.199 166 L CA -1.326 53.494 54.840 -0.033 0.000 0.818 166 L CB -0.250 41.783 42.059 -0.043 0.000 1.102 166 L HN 0.507 nan 8.230 nan 0.000 0.473 167 P HA -0.047 nan 4.420 nan 0.000 0.264 167 P C -0.178 177.112 177.300 -0.017 0.000 1.193 167 P CA -0.004 63.085 63.100 -0.020 0.000 0.763 167 P CB 0.592 32.276 31.700 -0.026 0.000 0.810 168 Q N 2.575 122.368 119.800 -0.011 0.000 2.016 168 Q HA -0.189 4.151 4.340 0.001 0.000 0.200 168 Q C 0.921 176.914 176.000 -0.011 0.000 0.978 168 Q CA 1.656 57.454 55.803 -0.008 0.000 0.833 168 Q CB -0.068 28.668 28.738 -0.004 0.000 0.895 168 Q HN 0.359 nan 8.270 nan 0.000 0.427 169 D N 0.206 120.598 120.400 -0.013 0.000 2.144 169 D HA -0.095 4.546 4.640 0.001 0.000 0.200 169 D C 1.732 178.022 176.300 -0.016 0.000 0.978 169 D CA 1.241 55.233 54.000 -0.013 0.000 0.833 169 D CB -0.211 40.581 40.800 -0.013 0.000 0.961 169 D HN 0.414 nan 8.370 nan 0.000 0.470 170 A N 0.909 123.717 122.820 -0.019 0.000 1.877 170 A HA -0.133 4.187 4.320 0.001 0.000 0.216 170 A C 2.165 179.734 177.584 -0.025 0.000 1.186 170 A CA 1.027 53.050 52.037 -0.023 0.000 0.620 170 A CB -0.720 18.264 19.000 -0.027 0.000 0.822 170 A HN 0.250 nan 8.150 nan 0.000 0.443 171 L N -0.226 120.982 121.223 -0.025 0.000 2.093 171 L HA -0.064 4.276 4.340 0.001 0.000 0.208 171 L C 2.398 179.256 176.870 -0.021 0.000 1.085 171 L CA 2.271 57.096 54.840 -0.026 0.000 0.755 171 L CB -0.576 41.468 42.059 -0.024 0.000 0.904 171 L HN 0.449 nan 8.230 nan 0.000 0.435 172 R N -0.445 120.045 120.500 -0.016 0.000 2.081 172 R HA -0.227 4.114 4.340 0.001 0.000 0.235 172 R C 2.327 178.619 176.300 -0.015 0.000 1.131 172 R CA 1.845 57.938 56.100 -0.013 0.000 0.960 172 R CB -0.260 30.034 30.300 -0.010 0.000 0.856 172 R HN 0.621 nan 8.270 nan 0.000 0.436 173 E N -0.319 119.871 120.200 -0.016 0.000 2.072 173 E HA -0.173 4.178 4.350 0.001 0.000 0.191 173 E C 1.758 178.346 176.600 -0.020 0.000 0.985 173 E CA 1.151 57.541 56.400 -0.017 0.000 0.801 173 E CB -0.091 29.599 29.700 -0.017 0.000 0.750 173 E HN 0.463 nan 8.360 nan 0.000 0.452 174 A N 0.822 123.627 122.820 -0.024 0.000 1.933 174 A HA -0.147 4.174 4.320 0.001 0.000 0.218 174 A C 2.134 179.702 177.584 -0.027 0.000 1.175 174 A CA 1.189 53.209 52.037 -0.028 0.000 0.628 174 A CB -0.534 18.444 19.000 -0.036 0.000 0.814 174 A HN 0.332 nan 8.150 nan 0.000 0.444 175 I N -0.468 120.087 120.570 -0.025 0.000 2.252 175 I HA -0.164 4.007 4.170 0.001 0.000 0.245 175 I C 2.688 178.794 176.117 -0.019 0.000 1.102 175 I CA 1.031 62.318 61.300 -0.023 0.000 1.385 175 I CB -0.510 37.479 38.000 -0.018 0.000 1.064 175 I HN 0.394 nan 8.210 nan 0.000 0.414 176 G N 0.990 109.781 108.800 -0.016 0.000 2.433 176 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 176 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 176 G C 1.686 176.577 174.900 -0.014 0.000 1.186 176 G CA 0.526 45.618 45.100 -0.014 0.000 0.779 176 G HN 0.238 nan 8.290 nan 0.000 0.543 177 L N 0.815 122.029 121.223 -0.015 0.000 2.012 177 L HA -0.139 4.202 4.340 0.001 0.000 0.210 177 L C 3.240 180.101 176.870 -0.014 0.000 1.073 177 L CA 1.527 56.358 54.840 -0.014 0.000 0.748 177 L CB -0.453 41.596 42.059 -0.016 0.000 0.891 177 L HN 0.207 nan 8.230 nan 0.000 0.431 178 S N -0.384 115.306 115.700 -0.018 0.000 2.399 178 S HA -0.160 4.311 4.470 0.001 0.000 0.231 178 S C 2.135 176.724 174.600 -0.019 0.000 1.022 178 S CA 1.453 59.642 58.200 -0.019 0.000 0.983 178 S CB -0.252 62.933 63.200 -0.025 0.000 0.803 178 S HN 0.634 nan 8.310 nan 0.000 0.480 179 S N 1.728 117.417 115.700 -0.018 0.000 2.436 179 S HA 0.059 4.529 4.470 0.001 0.000 0.228 179 S C 1.639 176.230 174.600 -0.014 0.000 1.014 179 S CA 0.312 58.502 58.200 -0.017 0.000 0.950 179 S CB -0.213 62.978 63.200 -0.016 0.000 0.784 179 S HN 0.406 nan 8.310 nan 0.000 0.504 180 R N 1.279 121.772 120.500 -0.012 0.000 2.276 180 R HA 0.401 4.742 4.340 0.001 0.000 0.196 180 R C 0.711 177.005 176.300 -0.009 0.000 0.961 180 R CA 0.424 56.518 56.100 -0.010 0.000 1.024 180 R CB -0.112 30.183 30.300 -0.009 0.000 0.940 180 R HN 0.470 nan 8.270 nan 0.000 0.480 181 A N 1.028 123.843 122.820 -0.009 0.000 2.450 181 A HA 0.110 4.431 4.320 0.001 0.000 0.255 181 A C 1.112 178.693 177.584 -0.004 0.000 1.096 181 A CA -0.131 51.903 52.037 -0.005 0.000 0.778 181 A CB 0.474 19.473 19.000 -0.002 0.000 1.031 181 A HN 0.336 nan 8.150 nan 0.000 0.494 182 S N 1.790 117.488 115.700 -0.003 0.000 2.470 182 S HA 0.207 4.678 4.470 0.001 0.000 0.225 182 S C 0.192 174.795 174.600 0.004 0.000 1.006 182 S CA 0.449 58.648 58.200 -0.003 0.000 0.934 182 S CB -0.263 62.933 63.200 -0.007 0.000 0.778 182 S HN 0.838 nan 8.310 nan 0.000 0.517 183 L N 1.304 122.534 121.223 0.011 0.000 2.470 183 L HA 0.746 5.087 4.340 0.001 0.000 0.268 183 L C -1.268 175.627 176.870 0.041 0.000 0.964 183 L CA -0.903 53.954 54.840 0.029 0.000 0.839 183 L CB 2.148 44.223 42.059 0.027 0.000 1.276 183 L HN 0.335 nan 8.230 nan 0.000 0.403 184 M N 6.339 125.971 119.600 0.053 0.000 2.243 184 M HA 0.702 5.183 4.480 0.001 0.000 0.324 184 M C -1.884 174.467 176.300 0.085 0.000 1.031 184 M CA 0.040 55.372 55.300 0.053 0.000 0.949 184 M CB 1.354 33.973 32.600 0.031 0.000 1.615 184 M HN 0.439 nan 8.290 nan 0.000 0.430 185 I N 6.323 126.945 120.570 0.088 0.000 2.382 185 I HA 0.488 4.659 4.170 0.001 0.000 0.286 185 I C -0.729 175.403 176.117 0.026 0.000 1.002 185 I CA -1.196 60.160 61.300 0.094 0.000 1.135 185 I CB 1.688 39.784 38.000 0.160 0.000 1.288 185 I HN 0.645 nan 8.210 nan 0.000 0.448 186 V N 5.160 125.074 119.914 0.001 0.000 2.394 186 V HA 0.657 4.777 4.120 0.001 0.000 0.282 186 V C -0.600 175.445 176.094 -0.081 0.000 1.031 186 V CA -0.603 61.686 62.300 -0.019 0.000 0.881 186 V CB 1.311 33.139 31.823 0.007 0.000 0.982 186 V HN 0.518 nan 8.190 nan 0.000 0.451 187 L N 5.084 126.261 121.223 -0.078 0.000 2.372 187 L HA 0.841 5.182 4.340 0.001 0.000 0.274 187 L C 0.852 177.682 176.870 -0.067 0.000 0.988 187 L CA 0.320 55.088 54.840 -0.121 0.000 0.833 187 L CB 1.659 43.637 42.059 -0.135 0.000 1.236 187 L HN 1.129 nan 8.230 nan 0.000 0.410 188 G N 1.594 110.350 108.800 -0.072 0.000 2.212 188 G HA2 -0.228 3.733 3.960 0.001 0.000 0.255 188 G HA3 -0.228 3.733 3.960 0.001 0.000 0.255 188 G C -0.006 174.887 174.900 -0.011 0.000 1.062 188 G CA 0.395 45.471 45.100 -0.041 0.000 0.815 188 G HN 0.645 nan 8.290 nan 0.000 0.497 189 S N -0.899 114.789 115.700 -0.019 0.000 2.521 189 S HA 0.701 5.172 4.470 0.001 0.000 0.295 189 S C 1.350 175.933 174.600 -0.027 0.000 1.098 189 S CA 0.620 58.813 58.200 -0.011 0.000 0.999 189 S CB 1.483 64.675 63.200 -0.013 0.000 1.034 189 S HN 1.343 nan 8.310 nan 0.000 0.483 190 S N 4.136 119.827 115.700 -0.014 0.000 2.527 190 S HA 0.161 4.632 4.470 0.001 0.000 0.222 190 S C 0.849 175.393 174.600 -0.093 0.000 0.985 190 S CA 0.184 58.362 58.200 -0.035 0.000 0.921 190 S CB -0.879 62.326 63.200 0.009 0.000 0.772 190 S HN 0.970 nan 8.310 nan 0.000 0.529 191 L N 0.172 121.341 121.223 -0.089 0.000 3.608 191 L HA -0.145 4.196 4.340 0.001 0.000 0.422 191 L C 0.810 177.607 176.870 -0.122 0.000 1.260 191 L CA 0.339 55.088 54.840 -0.152 0.000 0.889 191 L CB -1.949 39.906 42.059 -0.339 0.000 1.821 191 L HN 0.496 nan 8.230 nan 0.000 0.884 192 V N -4.192 115.718 119.914 -0.007 0.000 3.528 192 V HA 0.325 4.445 4.120 0.001 0.000 0.294 192 V C 0.733 176.937 176.094 0.185 0.000 1.404 192 V CA -0.020 62.326 62.300 0.076 0.000 1.065 192 V CB 1.265 33.120 31.823 0.054 0.000 0.904 192 V HN 0.098 nan 8.190 nan 0.000 0.435 193 V N 1.404 121.416 119.914 0.163 0.000 2.417 193 V HA 0.537 4.658 4.120 0.001 0.000 0.291 193 V C -0.568 175.643 176.094 0.194 0.000 1.024 193 V CA -0.664 61.764 62.300 0.213 0.000 0.861 193 V CB 1.132 33.014 31.823 0.099 0.000 0.985 193 V HN 0.344 nan 8.190 nan 0.000 0.436 194 Y N 6.107 126.442 120.300 0.057 0.000 2.335 194 Y HA 0.418 4.971 4.550 0.005 0.000 0.323 194 Y C -0.773 175.130 175.900 0.005 0.000 1.224 194 Y CA -1.814 56.311 58.100 0.041 0.000 1.241 194 Y CB 1.006 39.500 38.460 0.057 0.000 1.235 194 Y HN 0.471 nan 8.280 nan 0.000 0.492 195 P HA 0.126 nan 4.420 nan 0.000 0.255 195 P C 0.741 177.887 177.300 -0.257 0.000 1.248 195 P CA 0.692 63.728 63.100 -0.106 0.000 0.807 195 P CB 0.185 31.878 31.700 -0.012 0.000 1.150 196 A N 1.635 124.344 122.820 -0.184 0.000 1.917 196 A HA -0.119 4.202 4.320 0.001 0.000 0.219 196 A C 2.361 179.827 177.584 -0.196 0.000 1.182 196 A CA 2.087 54.031 52.037 -0.155 0.000 0.633 196 A CB -1.364 17.567 19.000 -0.115 0.000 0.819 196 A HN 0.274 nan 8.150 nan 0.000 0.448 197 A N -1.052 121.584 122.820 -0.306 0.000 2.168 197 A HA 0.036 4.357 4.320 0.001 0.000 0.215 197 A C 1.793 179.249 177.584 -0.213 0.000 1.152 197 A CA 1.699 53.606 52.037 -0.216 0.000 0.716 197 A CB -0.331 18.583 19.000 -0.143 0.000 0.794 197 A HN 0.532 nan 8.150 nan 0.000 0.465 198 E N 0.040 119.934 120.200 -0.510 0.000 2.285 198 E HA 0.003 4.354 4.350 0.001 0.000 0.194 198 E C 1.678 178.200 176.600 -0.129 0.000 0.997 198 E CA 0.438 56.667 56.400 -0.285 0.000 0.845 198 E CB -0.379 29.176 29.700 -0.242 0.000 0.782 198 E HN 0.641 nan 8.360 nan 0.000 0.491 199 L N 0.840 121.996 121.223 -0.111 0.000 2.012 199 L HA -0.134 4.207 4.340 0.001 0.000 0.210 199 L C -0.641 176.202 176.870 -0.045 0.000 1.073 199 L CA 1.467 56.268 54.840 -0.065 0.000 0.748 199 L CB -1.526 40.500 42.059 -0.056 0.000 0.891 199 L HN 0.203 nan 8.230 nan 0.000 0.431 200 P HA -0.152 nan 4.420 nan 0.000 0.218 200 P C 1.882 179.110 177.300 -0.119 0.000 1.149 200 P CA 1.346 64.435 63.100 -0.018 0.000 0.817 200 P CB -0.005 31.750 31.700 0.092 0.000 0.785 201 L N -1.397 119.697 121.223 -0.215 0.000 2.093 201 L HA -0.123 4.218 4.340 0.001 0.000 0.208 201 L C 2.503 179.293 176.870 -0.133 0.000 1.085 201 L CA 1.219 55.903 54.840 -0.260 0.000 0.755 201 L CB -0.861 41.017 42.059 -0.301 0.000 0.904 201 L HN -0.089 nan 8.230 nan 0.000 0.435 202 I N -0.387 120.128 120.570 -0.092 0.000 2.226 202 I HA -0.258 3.913 4.170 0.001 0.000 0.245 202 I C 2.529 178.616 176.117 -0.050 0.000 1.100 202 I CA 1.441 62.706 61.300 -0.058 0.000 1.374 202 I CB -0.429 37.544 38.000 -0.045 0.000 1.057 202 I HN 0.238 nan 8.210 nan 0.000 0.413 203 T N 0.352 114.876 114.554 -0.050 0.000 2.708 203 T HA -0.125 4.226 4.350 0.001 0.000 0.266 203 T C 2.009 176.686 174.700 -0.039 0.000 1.037 203 T CA 1.271 63.351 62.100 -0.034 0.000 1.146 203 T CB -0.237 68.618 68.868 -0.022 0.000 0.865 203 T HN 0.092 nan 8.240 nan 0.000 0.435 204 V N 1.566 121.445 119.914 -0.059 0.000 2.343 204 V HA -0.137 3.984 4.120 0.001 0.000 0.247 204 V C 2.641 178.703 176.094 -0.054 0.000 1.051 204 V CA 1.594 63.858 62.300 -0.061 0.000 1.036 204 V CB -0.548 31.218 31.823 -0.095 0.000 0.654 204 V HN 0.239 nan 8.190 nan 0.000 0.451 205 R N 1.022 121.485 120.500 -0.061 0.000 2.091 205 R HA -0.121 4.219 4.340 0.001 0.000 0.238 205 R C 2.243 178.524 176.300 -0.031 0.000 1.136 205 R CA 2.101 58.174 56.100 -0.046 0.000 0.959 205 R CB -0.922 29.351 30.300 -0.045 0.000 0.856 205 R HN 0.481 nan 8.270 nan 0.000 0.437 206 S N -1.181 114.501 115.700 -0.029 0.000 2.515 206 S HA 0.145 4.616 4.470 0.001 0.000 0.231 206 S C 1.190 175.779 174.600 -0.018 0.000 0.987 206 S CA 0.916 59.103 58.200 -0.021 0.000 0.936 206 S CB 0.227 63.416 63.200 -0.019 0.000 0.766 206 S HN 0.721 nan 8.310 nan 0.000 0.528 207 G N 0.685 109.473 108.800 -0.020 0.000 2.179 207 G HA2 -0.131 3.830 3.960 0.001 0.000 0.220 207 G HA3 -0.131 3.830 3.960 0.001 0.000 0.220 207 G C 0.313 175.205 174.900 -0.012 0.000 0.990 207 G CA -0.352 44.739 45.100 -0.015 0.000 0.646 207 G HN 0.799 nan 8.290 nan 0.000 0.517 208 G N -0.084 108.709 108.800 -0.013 0.000 2.667 208 G HA2 0.498 4.459 3.960 0.001 0.000 0.250 208 G HA3 0.498 4.459 3.960 0.001 0.000 0.250 208 G C 0.112 175.011 174.900 -0.001 0.000 1.212 208 G CA 0.013 45.109 45.100 -0.006 0.000 0.874 208 G HN 0.459 nan 8.290 nan 0.000 0.561 209 K N -0.877 119.529 120.400 0.010 0.000 2.123 209 K HA 0.561 4.882 4.320 0.001 0.000 0.248 209 K C -1.148 175.475 176.600 0.039 0.000 0.969 209 K CA -0.759 55.541 56.287 0.022 0.000 0.882 209 K CB 2.066 34.584 32.500 0.030 0.000 1.080 209 K HN 0.243 nan 8.250 nan 0.000 0.441 210 L N 1.441 122.693 121.223 0.049 0.000 2.381 210 L HA 0.429 4.770 4.340 0.001 0.000 0.274 210 L C -1.491 175.436 176.870 0.095 0.000 0.988 210 L CA -0.605 54.273 54.840 0.064 0.000 0.824 210 L CB 1.895 43.983 42.059 0.047 0.000 1.263 210 L HN 0.333 nan 8.230 nan 0.000 0.410 211 V N 6.295 126.286 119.914 0.127 0.000 2.555 211 V HA 0.566 4.686 4.120 0.001 0.000 0.302 211 V C -0.173 175.972 176.094 0.085 0.000 1.038 211 V CA -0.433 61.963 62.300 0.159 0.000 0.887 211 V CB 1.921 33.937 31.823 0.322 0.000 0.991 211 V HN 0.641 nan 8.190 nan 0.000 0.434 212 I N 4.308 124.909 120.570 0.052 0.000 2.436 212 I HA 0.495 4.665 4.170 0.001 0.000 0.289 212 I C -0.880 175.208 176.117 -0.048 0.000 1.010 212 I CA -0.833 60.463 61.300 -0.007 0.000 1.098 212 I CB 2.197 40.202 38.000 0.008 0.000 1.266 212 I HN 0.243 nan 8.210 nan 0.000 0.434 213 V N 6.345 126.157 119.914 -0.171 0.000 2.304 213 V HA 0.459 4.580 4.120 0.001 0.000 0.278 213 V C -0.304 175.689 176.094 -0.168 0.000 1.018 213 V CA -0.441 61.698 62.300 -0.268 0.000 0.814 213 V CB 1.023 32.416 31.823 -0.718 0.000 1.021 213 V HN 0.794 nan 8.190 nan 0.000 0.440 214 N N 3.854 122.502 118.700 -0.086 0.000 2.431 214 N HA 0.291 5.031 4.740 0.001 0.000 0.275 214 N C -1.840 173.651 175.510 -0.031 0.000 1.091 214 N CA -0.698 52.317 53.050 -0.059 0.000 0.922 214 N CB 2.422 40.879 38.487 -0.050 0.000 1.666 214 N HN 0.348 nan 8.380 nan 0.000 0.484 215 L N 2.927 124.135 121.223 -0.025 0.000 2.356 215 L HA 0.531 4.872 4.340 0.001 0.000 0.282 215 L C 0.863 177.727 176.870 -0.010 0.000 1.132 215 L CA 0.409 55.242 54.840 -0.011 0.000 0.923 215 L CB -0.331 41.723 42.059 -0.009 0.000 1.278 215 L HN 0.787 nan 8.230 nan 0.000 0.436 216 G N 2.714 111.508 108.800 -0.010 0.000 2.316 216 G HA2 0.118 4.079 3.960 0.001 0.000 0.468 216 G HA3 0.118 4.079 3.960 0.001 0.000 0.468 216 G C -1.076 173.813 174.900 -0.018 0.000 1.523 216 G CA -1.101 43.992 45.100 -0.010 0.000 0.972 216 G HN 0.321 nan 8.290 nan 0.000 0.667 217 E N 0.261 120.450 120.200 -0.018 0.000 2.383 217 E HA 0.555 4.906 4.350 0.001 0.000 0.264 217 E C 0.982 177.554 176.600 -0.046 0.000 1.050 217 E CA 0.288 56.673 56.400 -0.025 0.000 0.896 217 E CB 1.019 30.709 29.700 -0.017 0.000 0.982 217 E HN 0.897 nan 8.360 nan 0.000 0.424 218 T N -1.748 112.768 114.554 -0.063 0.000 2.916 218 T HA 0.463 4.814 4.350 0.001 0.000 0.292 218 T C -2.048 172.559 174.700 -0.156 0.000 1.064 218 T CA -2.184 59.837 62.100 -0.132 0.000 1.011 218 T CB 1.687 70.459 68.868 -0.160 0.000 1.152 218 T HN 0.130 nan 8.240 nan 0.000 0.510 219 P HA 0.070 nan 4.420 nan 0.000 0.225 219 P C 0.319 177.632 177.300 0.022 0.000 1.148 219 P CA 0.712 63.679 63.100 -0.221 0.000 0.779 219 P CB -0.137 31.328 31.700 -0.392 0.000 0.780 220 F N -0.824 119.136 119.950 0.017 0.000 2.668 220 F HA 0.216 4.741 4.527 -0.003 0.000 0.301 220 F C 1.396 177.197 175.800 0.002 0.000 1.106 220 F CA -1.178 56.829 58.000 0.011 0.000 1.289 220 F CB -0.822 38.184 39.000 0.010 0.000 1.006 220 F HN -0.202 nan 8.300 nan 0.000 0.535 221 D N 0.787 121.264 120.400 0.128 0.000 2.123 221 D HA -0.171 4.469 4.640 0.001 0.000 0.196 221 D C 1.572 177.908 176.300 0.060 0.000 0.992 221 D CA 1.558 55.597 54.000 0.065 0.000 0.833 221 D CB -0.033 40.781 40.800 0.022 0.000 0.954 221 D HN 0.167 nan 8.370 nan 0.000 0.455 222 D N -0.050 120.392 120.400 0.071 0.000 2.269 222 D HA -0.047 4.594 4.640 0.001 0.000 0.208 222 D C 2.028 178.354 176.300 0.043 0.000 0.963 222 D CA 0.341 54.369 54.000 0.047 0.000 0.864 222 D CB -0.079 40.748 40.800 0.045 0.000 0.936 222 D HN 0.464 nan 8.370 nan 0.000 0.505 223 I N -2.457 118.149 120.570 0.060 0.000 3.883 223 I HA 0.322 4.492 4.170 0.001 0.000 0.326 223 I C 0.747 176.882 176.117 0.030 0.000 1.283 223 I CA -0.419 60.900 61.300 0.031 0.000 1.161 223 I CB 0.013 38.014 38.000 0.001 0.000 1.012 223 I HN -0.266 nan 8.210 nan 0.000 0.421 224 A N 1.409 124.258 122.820 0.047 0.000 2.477 224 A HA 0.297 4.618 4.320 0.001 0.000 0.246 224 A C 1.334 178.930 177.584 0.021 0.000 1.078 224 A CA 0.191 52.253 52.037 0.041 0.000 0.770 224 A CB 0.160 19.183 19.000 0.039 0.000 1.011 224 A HN 0.372 nan 8.150 nan 0.000 0.494 225 T N 2.050 116.622 114.554 0.030 0.000 2.746 225 T HA 0.032 4.382 4.350 0.001 0.000 0.267 225 T C 0.489 175.196 174.700 0.012 0.000 1.039 225 T CA 1.301 63.417 62.100 0.028 0.000 1.142 225 T CB -0.378 68.518 68.868 0.047 0.000 0.866 225 T HN 0.480 nan 8.240 nan 0.000 0.444 226 L N 0.571 121.802 121.223 0.013 0.000 2.401 226 L HA 0.648 4.989 4.340 0.001 0.000 0.266 226 L C -0.811 175.964 176.870 -0.157 0.000 0.991 226 L CA -1.264 53.512 54.840 -0.107 0.000 0.818 226 L CB 2.228 44.245 42.059 -0.069 0.000 1.321 226 L HN -0.192 nan 8.230 nan 0.000 0.413 227 K N 1.820 122.046 120.400 -0.291 0.000 2.463 227 K HA 0.485 4.806 4.320 0.001 0.000 0.255 227 K C -1.900 174.485 176.600 -0.358 0.000 0.942 227 K CA -0.314 55.846 56.287 -0.211 0.000 0.814 227 K CB 0.889 33.331 32.500 -0.097 0.000 1.122 227 K HN 0.300 nan 8.250 nan 0.000 0.425 228 Y N 2.924 123.196 120.300 -0.047 0.000 2.417 228 Y HA 0.325 4.876 4.550 0.001 0.000 0.336 228 Y C 0.365 176.232 175.900 -0.055 0.000 0.961 228 Y CA -0.743 57.334 58.100 -0.038 0.000 1.215 228 Y CB 1.351 39.780 38.460 -0.051 0.000 1.120 228 Y HN 0.560 nan 8.280 nan 0.000 0.499 229 N N 5.896 124.641 118.700 0.075 0.000 2.739 229 N HA 0.161 4.902 4.740 0.001 0.000 0.266 229 N C -1.102 174.442 175.510 0.058 0.000 1.168 229 N CA 0.241 53.316 53.050 0.041 0.000 1.055 229 N CB 0.072 38.570 38.487 0.018 0.000 1.393 229 N HN 0.767 nan 8.380 nan 0.000 0.514 230 M N 1.582 121.213 119.600 0.051 0.000 2.413 230 M HA 0.152 4.633 4.480 0.001 0.000 0.287 230 M C -1.558 174.752 176.300 0.017 0.000 1.186 230 M CA -0.767 54.568 55.300 0.058 0.000 0.927 230 M CB 2.068 34.741 32.600 0.121 0.000 1.715 230 M HN 0.132 nan 8.290 nan 0.000 0.478 231 D N 2.045 122.457 120.400 0.019 0.000 2.455 231 D HA 0.173 4.814 4.640 0.001 0.000 0.241 231 D C 1.275 177.582 176.300 0.011 0.000 1.138 231 D CA 0.086 54.088 54.000 0.004 0.000 0.877 231 D CB 1.262 42.066 40.800 0.008 0.000 1.187 231 D HN 0.442 nan 8.370 nan 0.000 0.451 232 V N 1.863 121.766 119.914 -0.018 0.000 2.490 232 V HA -0.194 3.927 4.120 0.001 0.000 0.250 232 V C 1.896 178.016 176.094 0.044 0.000 1.061 232 V CA 1.338 63.632 62.300 -0.010 0.000 1.064 232 V CB -0.851 30.929 31.823 -0.072 0.000 0.670 232 V HN 0.557 nan 8.190 nan 0.000 0.461 233 V N 0.647 120.568 119.914 0.012 0.000 2.453 233 V HA -0.202 3.919 4.120 0.001 0.000 0.247 233 V C 2.704 178.806 176.094 0.014 0.000 1.048 233 V CA 2.224 64.530 62.300 0.010 0.000 1.049 233 V CB -0.542 31.280 31.823 -0.001 0.000 0.672 233 V HN 0.728 nan 8.190 nan 0.000 0.457 234 E N -0.069 120.144 120.200 0.021 0.000 2.077 234 E HA -0.278 4.073 4.350 0.001 0.000 0.193 234 E C 2.124 178.725 176.600 0.002 0.000 0.989 234 E CA 1.656 58.063 56.400 0.011 0.000 0.800 234 E CB -0.233 29.480 29.700 0.022 0.000 0.746 234 E HN 0.539 nan 8.360 nan 0.000 0.452 235 F N 1.327 121.203 119.950 -0.125 0.000 2.069 235 F HA -0.228 4.300 4.527 0.003 0.000 0.298 235 F C 2.146 177.837 175.800 -0.182 0.000 1.113 235 F CA 1.986 59.862 58.000 -0.207 0.000 1.214 235 F CB -0.658 38.186 39.000 -0.260 0.000 0.978 235 F HN 0.110 nan 8.300 nan 0.000 0.474 236 A N 0.646 123.436 122.820 -0.051 0.000 1.883 236 A HA -0.247 4.074 4.320 0.001 0.000 0.217 236 A C 2.418 179.911 177.584 -0.152 0.000 1.186 236 A CA 1.905 53.872 52.037 -0.116 0.000 0.624 236 A CB -0.998 18.002 19.000 -0.000 0.000 0.822 236 A HN 0.514 nan 8.150 nan 0.000 0.444 237 R N -0.436 120.004 120.500 -0.101 0.000 2.080 237 R HA -0.160 4.181 4.340 0.001 0.000 0.236 237 R C 2.428 178.654 176.300 -0.123 0.000 1.137 237 R CA 1.772 57.820 56.100 -0.086 0.000 0.943 237 R CB -0.299 29.970 30.300 -0.052 0.000 0.846 237 R HN 0.542 nan 8.270 nan 0.000 0.431 238 R N -0.204 120.195 120.500 -0.168 0.000 2.091 238 R HA -0.102 4.239 4.340 0.001 0.000 0.238 238 R C 2.324 178.488 176.300 -0.228 0.000 1.136 238 R CA 1.616 57.607 56.100 -0.183 0.000 0.959 238 R CB -0.329 29.852 30.300 -0.199 0.000 0.856 238 R HN 0.140 nan 8.270 nan 0.000 0.437 239 V N 1.278 120.969 119.914 -0.371 0.000 2.307 239 V HA -0.259 3.861 4.120 0.001 0.000 0.245 239 V C 2.353 178.362 176.094 -0.143 0.000 1.045 239 V CA 1.776 63.894 62.300 -0.304 0.000 1.024 239 V CB -0.373 31.166 31.823 -0.473 0.000 0.651 239 V HN 0.318 nan 8.190 nan 0.000 0.449 240 M N -0.597 118.927 119.600 -0.126 0.000 2.117 240 M HA -0.224 4.257 4.480 0.001 0.000 0.262 240 M C 2.215 178.482 176.300 -0.055 0.000 1.065 240 M CA 1.911 57.170 55.300 -0.068 0.000 1.114 240 M CB -0.564 32.003 32.600 -0.055 0.000 1.361 240 M HN 0.378 nan 8.290 nan 0.000 0.408 241 E N 0.253 120.414 120.200 -0.064 0.000 2.110 241 E HA -0.185 4.166 4.350 0.001 0.000 0.193 241 E C 1.361 177.938 176.600 -0.038 0.000 0.988 241 E CA 1.024 57.397 56.400 -0.046 0.000 0.804 241 E CB -0.057 29.616 29.700 -0.045 0.000 0.745 241 E HN 0.573 nan 8.360 nan 0.000 0.458 242 E N -0.893 119.279 120.200 -0.047 0.000 2.476 242 E HA 0.068 4.418 4.350 0.001 0.000 0.191 242 E C 0.686 177.271 176.600 -0.024 0.000 1.064 242 E CA 0.272 56.653 56.400 -0.031 0.000 0.866 242 E CB 0.760 30.443 29.700 -0.029 0.000 0.952 242 E HN 0.363 nan 8.360 nan 0.000 0.492 243 G N 0.380 109.164 108.800 -0.027 0.000 2.168 243 G HA2 -0.226 3.734 3.960 0.001 0.000 0.197 243 G HA3 -0.226 3.734 3.960 0.001 0.000 0.197 243 G C 0.920 175.809 174.900 -0.018 0.000 0.997 243 G CA -0.165 44.923 45.100 -0.020 0.000 0.658 243 G HN 0.432 nan 8.290 nan 0.000 0.513 244 G N 0.091 108.879 108.800 -0.019 0.000 2.443 244 G HA2 0.316 4.277 3.960 0.001 0.000 0.219 244 G HA3 0.316 4.277 3.960 0.001 0.000 0.219 244 G C 0.815 175.714 174.900 -0.002 0.000 1.131 244 G CA 0.971 46.067 45.100 -0.006 0.000 0.775 244 G HN 1.526 nan 8.290 nan 0.000 0.547 245 I N -0.339 120.227 120.570 -0.007 0.000 7.371 245 I HA -0.186 3.984 4.170 0.001 0.000 0.126 245 I C -0.551 175.568 176.117 0.003 0.000 1.839 245 I CA 0.042 61.340 61.300 -0.003 0.000 2.037 245 I CB -1.391 36.607 38.000 -0.003 0.000 3.641 245 I HN 0.342 nan 8.210 nan 0.000 0.169 246 S N 0.000 115.700 115.700 0.000 0.000 2.498 246 S HA 0.000 4.471 4.470 0.001 0.000 0.327 246 S CA 0.000 58.204 58.200 0.007 0.000 1.107 246 S CB 0.000 63.208 63.200 0.013 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517