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 1vbe_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVLNTPGS NQYLTSDNHQ SPCAIPEFDV TPPIDIPGEV KNMMELAEID DATA SEQUENCE TMIPLNLEST KRNTMDMYRV TLSDSADLSQ PILCLSLSPA FDPRLSHTML DATA SEQUENCE GEVLNYYTHW AGSLKFTFLF CGSMMATGKI LVAYAPPGAQ PPTSRKEAML DATA SEQUENCE GTHVIWDLGL QSSCTMVVPW ISNVTYRQTT QDSFTEGGYI SMFYQTRIVV DATA SEQUENCE PLSTPKSMSM LGFVSACNDF SVRLLRDTTH ISQSA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 L N 3.895 125.116 121.223 -0.003 0.000 2.534 2 L HA 0.476 4.816 4.340 0.000 0.000 0.271 2 L C -1.698 175.170 176.870 -0.003 0.000 1.178 2 L CA -1.215 53.623 54.840 -0.003 0.000 0.907 2 L CB 0.079 42.136 42.059 -0.003 0.000 1.164 2 L HN 0.285 nan 8.230 nan 0.000 0.482 3 P HA 0.160 nan 4.420 nan 0.000 0.264 3 P C -1.112 176.187 177.300 -0.003 0.000 1.229 3 P CA -0.053 63.045 63.100 -0.002 0.000 0.780 3 P CB 0.441 32.140 31.700 -0.002 0.000 0.808 4 V N 1.918 121.830 119.914 -0.003 0.000 2.960 4 V HA 0.672 4.792 4.120 0.000 0.000 0.315 4 V C -0.798 175.294 176.094 -0.004 0.000 1.087 4 V CA -1.166 61.132 62.300 -0.004 0.000 0.982 4 V CB 2.332 34.152 31.823 -0.006 0.000 1.039 4 V HN 0.336 nan 8.190 nan 0.000 0.437 5 L N 2.740 123.961 121.223 -0.003 0.000 2.406 5 L HA 0.550 4.890 4.340 0.000 0.000 0.270 5 L C -0.253 176.616 176.870 -0.003 0.000 0.982 5 L CA -0.411 54.428 54.840 -0.003 0.000 0.843 5 L CB 1.477 43.536 42.059 -0.001 0.000 1.225 5 L HN 0.817 nan 8.230 nan 0.000 0.412 6 N N 3.371 122.069 118.700 -0.003 0.000 2.434 6 N HA 0.053 4.793 4.740 0.000 0.000 0.268 6 N C -0.140 175.369 175.510 -0.001 0.000 1.256 6 N CA 0.294 53.341 53.050 -0.004 0.000 0.914 6 N CB 0.871 39.355 38.487 -0.004 0.000 1.088 6 N HN 0.634 nan 8.380 nan 0.000 0.478 7 T N -0.375 114.179 114.554 -0.000 0.000 2.899 7 T HA 0.372 4.722 4.350 0.000 0.000 0.284 7 T C -2.373 172.330 174.700 0.004 0.000 1.004 7 T CA -1.749 60.353 62.100 0.003 0.000 1.043 7 T CB 1.023 69.894 68.868 0.004 0.000 1.013 7 T HN 0.214 nan 8.240 nan 0.000 0.518 8 P HA 0.227 nan 4.420 nan 0.000 0.267 8 P C 1.220 178.527 177.300 0.011 0.000 1.195 8 P CA 1.105 64.210 63.100 0.007 0.000 0.773 8 P CB -0.183 31.521 31.700 0.007 0.000 0.837 9 G N 0.713 109.521 108.800 0.014 0.000 2.268 9 G HA2 -0.267 3.693 3.960 0.000 0.000 0.240 9 G HA3 -0.267 3.693 3.960 0.000 0.000 0.240 9 G C 0.481 175.394 174.900 0.021 0.000 1.010 9 G CA 0.212 45.325 45.100 0.021 0.000 0.618 9 G HN 0.688 nan 8.290 nan 0.000 0.516 10 S N 1.494 117.201 115.700 0.012 0.000 2.563 10 S HA 0.321 4.791 4.470 0.000 0.000 0.294 10 S C 1.263 175.870 174.600 0.010 0.000 1.279 10 S CA 0.775 58.978 58.200 0.005 0.000 1.069 10 S CB 0.165 63.365 63.200 -0.001 0.000 0.828 10 S HN 0.683 nan 8.310 nan 0.000 0.497 11 N N 0.214 118.919 118.700 0.009 0.000 2.828 11 N HA -0.182 4.558 4.740 0.000 0.000 0.248 11 N C 0.111 175.647 175.510 0.043 0.000 1.044 11 N CA 1.195 54.255 53.050 0.016 0.000 0.851 11 N CB -1.004 37.489 38.487 0.010 0.000 1.136 11 N HN 0.921 nan 8.380 nan 0.000 0.572 12 Q N -0.149 119.686 119.800 0.057 0.000 2.249 12 Q HA 0.374 4.714 4.340 0.000 0.000 0.226 12 Q C -0.801 175.301 176.000 0.170 0.000 0.983 12 Q CA -0.479 55.377 55.803 0.088 0.000 0.930 12 Q CB 0.994 29.768 28.738 0.060 0.000 1.193 12 Q HN 0.217 nan 8.270 nan 0.000 0.508 13 Y N 1.776 122.084 120.300 0.014 0.000 2.326 13 Y HA 0.441 4.991 4.550 0.000 0.000 0.331 13 Y C -1.972 173.940 175.900 0.020 0.000 0.962 13 Y CA -1.943 56.169 58.100 0.020 0.000 1.167 13 Y CB 1.282 39.750 38.460 0.013 0.000 1.148 13 Y HN 0.679 nan 8.280 nan 0.000 0.463 14 L N 6.413 127.603 121.223 -0.055 0.000 2.280 14 L HA 0.400 4.740 4.340 0.000 0.000 0.287 14 L C 1.027 177.698 176.870 -0.333 0.000 1.023 14 L CA 0.332 55.036 54.840 -0.226 0.000 0.819 14 L CB 1.312 43.339 42.059 -0.053 0.000 1.212 14 L HN 0.823 nan 8.230 nan 0.000 0.420 15 T N 1.519 115.764 114.554 -0.515 0.000 2.721 15 T HA -0.176 4.174 4.350 0.000 0.000 0.268 15 T C 1.397 176.035 174.700 -0.105 0.000 1.038 15 T CA 2.235 64.151 62.100 -0.306 0.000 1.145 15 T CB -0.055 68.659 68.868 -0.256 0.000 0.858 15 T HN 0.722 nan 8.240 nan 0.000 0.459 16 S N 1.401 117.042 115.700 -0.098 0.000 2.650 16 S HA 0.049 4.519 4.470 0.000 0.000 0.219 16 S C 0.458 175.030 174.600 -0.047 0.000 0.960 16 S CA -0.304 57.860 58.200 -0.060 0.000 0.925 16 S CB -0.326 62.837 63.200 -0.062 0.000 0.775 16 S HN 0.701 nan 8.310 nan 0.000 0.525 17 D N 1.450 121.836 120.400 -0.024 0.000 2.354 17 D HA 0.109 4.749 4.640 0.000 0.000 0.247 17 D C -0.274 175.964 176.300 -0.104 0.000 1.138 17 D CA -0.528 53.437 54.000 -0.059 0.000 0.958 17 D CB 0.332 41.150 40.800 0.030 0.000 1.144 17 D HN -0.074 nan 8.370 nan 0.000 0.458 18 N N 0.076 118.609 118.700 -0.278 0.000 2.746 18 N HA 0.216 4.956 4.740 0.000 0.000 0.250 18 N C -1.916 173.379 175.510 -0.358 0.000 1.146 18 N CA -0.380 52.529 53.050 -0.235 0.000 0.828 18 N CB -0.149 38.234 38.487 -0.173 0.000 1.158 18 N HN 0.429 nan 8.380 nan 0.000 0.519 19 H N -0.452 118.632 119.070 0.024 0.000 2.821 19 H HA 0.351 4.907 4.556 0.000 0.000 0.373 19 H C -0.396 174.937 175.328 0.008 0.000 1.165 19 H CA -0.822 55.236 56.048 0.016 0.000 1.154 19 H CB 1.619 31.393 29.762 0.020 0.000 1.765 19 H HN 0.249 nan 8.280 nan 0.000 0.549 20 Q N 1.049 120.939 119.800 0.150 0.000 2.421 20 Q HA 0.375 4.715 4.340 0.000 0.000 0.255 20 Q C -0.568 175.462 176.000 0.049 0.000 1.013 20 Q CA -0.079 55.767 55.803 0.071 0.000 0.895 20 Q CB 1.010 29.778 28.738 0.050 0.000 1.271 20 Q HN 0.689 nan 8.270 nan 0.000 0.460 21 S N 0.038 115.752 115.700 0.022 0.000 2.547 21 S HA 0.564 5.034 4.470 0.000 0.000 0.270 21 S C -2.775 171.822 174.600 -0.006 0.000 1.150 21 S CA -1.485 56.716 58.200 0.002 0.000 0.850 21 S CB 0.690 63.887 63.200 -0.005 0.000 1.118 21 S HN 0.443 nan 8.310 nan 0.000 0.461 22 P HA 0.205 nan 4.420 nan 0.000 0.264 22 P C -0.354 176.936 177.300 -0.015 0.000 1.193 22 P CA -0.305 62.787 63.100 -0.012 0.000 0.763 22 P CB -0.124 31.567 31.700 -0.015 0.000 0.810 23 C N 3.225 122.518 119.300 -0.011 0.000 2.540 23 C HA 0.411 4.871 4.460 0.000 0.000 0.377 23 C C 1.866 176.844 174.990 -0.019 0.000 1.274 23 C CA 0.135 59.143 59.018 -0.016 0.000 1.718 23 C CB -1.450 26.286 27.740 -0.006 0.000 2.391 23 C HN 0.760 nan 8.230 nan 0.000 0.565 24 A N 5.503 128.304 122.820 -0.032 0.000 2.070 24 A HA 0.106 4.426 4.320 0.000 0.000 0.220 24 A C 0.933 178.501 177.584 -0.026 0.000 1.159 24 A CA 1.109 53.128 52.037 -0.031 0.000 0.656 24 A CB -0.211 18.764 19.000 -0.042 0.000 0.800 24 A HN 0.870 nan 8.150 nan 0.000 0.453 25 I N 1.384 121.933 120.570 -0.034 0.000 2.621 25 I HA 0.222 4.392 4.170 0.000 0.000 0.276 25 I C -2.592 173.554 176.117 0.048 0.000 1.118 25 I CA -1.964 59.334 61.300 -0.005 0.000 1.159 25 I CB 1.307 39.258 38.000 -0.082 0.000 1.357 25 I HN 0.013 nan 8.210 nan 0.000 0.513 26 P HA 0.095 nan 4.420 nan 0.000 0.272 26 P C 0.281 177.639 177.300 0.096 0.000 1.223 26 P CA 0.162 63.299 63.100 0.061 0.000 0.784 26 P CB 0.502 32.225 31.700 0.038 0.000 0.923 27 E N -1.350 118.901 120.200 0.085 0.000 2.735 27 E HA -0.269 4.081 4.350 0.000 0.000 0.261 27 E C -0.107 176.555 176.600 0.102 0.000 1.137 27 E CA 0.632 57.078 56.400 0.077 0.000 0.754 27 E CB -2.106 27.619 29.700 0.042 0.000 1.352 27 E HN 0.515 nan 8.360 nan 0.000 0.430 28 F N 1.783 121.731 119.950 -0.002 0.000 2.578 28 F HA 0.051 4.578 4.527 0.000 0.000 0.381 28 F C 0.927 176.725 175.800 -0.002 0.000 1.069 28 F CA -0.030 57.969 58.000 -0.002 0.000 1.231 28 F CB 0.481 39.480 39.000 -0.002 0.000 1.086 28 F HN -0.229 nan 8.300 nan 0.000 0.564 29 D N 6.020 126.078 120.400 -0.570 0.000 2.455 29 D HA 0.116 4.756 4.640 0.000 0.000 0.234 29 D C -0.531 175.517 176.300 -0.420 0.000 1.224 29 D CA -0.053 53.706 54.000 -0.401 0.000 0.999 29 D CB 0.206 40.797 40.800 -0.349 0.000 1.072 29 D HN 0.277 nan 8.370 nan 0.000 0.514 30 V N 3.759 123.654 119.914 -0.032 0.000 2.557 30 V HA -0.032 4.088 4.120 0.000 0.000 0.301 30 V C 1.083 177.208 176.094 0.052 0.000 1.026 30 V CA 0.152 62.545 62.300 0.154 0.000 1.137 30 V CB 0.832 32.766 31.823 0.185 0.000 0.917 30 V HN 0.513 nan 8.190 nan 0.000 0.484 31 T N 8.452 123.054 114.554 0.081 0.000 2.829 31 T HA 0.171 4.521 4.350 0.000 0.000 0.293 31 T C -1.754 172.968 174.700 0.037 0.000 0.970 31 T CA -0.463 61.660 62.100 0.037 0.000 1.168 31 T CB 0.421 69.318 68.868 0.048 0.000 0.911 31 T HN 0.611 nan 8.240 nan 0.000 0.535 32 P HA 0.298 nan 4.420 nan 0.000 0.272 32 P C -2.351 174.959 177.300 0.016 0.000 1.230 32 P CA -1.337 61.772 63.100 0.016 0.000 0.788 32 P CB -0.475 31.229 31.700 0.007 0.000 0.949 33 P HA 0.316 nan 4.420 nan 0.000 0.274 33 P C -0.339 176.965 177.300 0.007 0.000 1.237 33 P CA -0.179 62.927 63.100 0.011 0.000 0.793 33 P CB 0.393 32.098 31.700 0.009 0.000 0.977 34 I N -2.807 117.766 120.570 0.005 0.000 2.846 34 I HA 0.491 4.661 4.170 0.000 0.000 0.307 34 I C -0.331 175.787 176.117 0.001 0.000 1.053 34 I CA -1.150 60.152 61.300 0.003 0.000 1.050 34 I CB 1.890 39.891 38.000 0.002 0.000 1.239 34 I HN -0.011 nan 8.210 nan 0.000 0.439 35 D N 4.444 124.844 120.400 -0.000 0.000 2.441 35 D HA 0.305 4.945 4.640 0.000 0.000 0.243 35 D C -0.082 176.216 176.300 -0.002 0.000 1.257 35 D CA 0.035 54.034 54.000 -0.002 0.000 1.027 35 D CB -0.067 40.732 40.800 -0.003 0.000 1.084 35 D HN 0.415 nan 8.370 nan 0.000 0.514 36 I N 4.614 125.183 120.570 -0.002 0.000 2.496 36 I HA 0.140 4.310 4.170 0.000 0.000 0.285 36 I C -1.444 174.670 176.117 -0.005 0.000 1.080 36 I CA -1.697 59.602 61.300 -0.003 0.000 1.404 36 I CB 0.559 38.558 38.000 -0.002 0.000 1.403 36 I HN 0.213 nan 8.210 nan 0.000 0.539 37 P HA 0.137 nan 4.420 nan 0.000 0.269 37 P C 0.529 177.823 177.300 -0.009 0.000 1.209 37 P CA 0.107 63.203 63.100 -0.008 0.000 0.776 37 P CB 0.643 32.338 31.700 -0.009 0.000 0.876 38 G N 0.338 109.131 108.800 -0.011 0.000 2.142 38 G HA2 -0.224 3.736 3.960 0.000 0.000 0.225 38 G HA3 -0.224 3.736 3.960 0.000 0.000 0.225 38 G C 0.012 174.905 174.900 -0.012 0.000 1.015 38 G CA -0.227 44.865 45.100 -0.013 0.000 0.716 38 G HN 0.705 nan 8.290 nan 0.000 0.508 39 E N -0.012 120.182 120.200 -0.011 0.000 2.360 39 E HA 0.402 4.753 4.350 0.000 0.000 0.269 39 E C 0.268 176.861 176.600 -0.012 0.000 1.022 39 E CA -0.356 56.038 56.400 -0.010 0.000 0.887 39 E CB 0.775 30.470 29.700 -0.008 0.000 0.990 39 E HN 0.149 nan 8.360 nan 0.000 0.426 40 V N 6.027 125.933 119.914 -0.012 0.000 2.394 40 V HA 0.139 4.259 4.120 0.000 0.000 0.282 40 V C 0.803 176.891 176.094 -0.011 0.000 1.031 40 V CA -0.581 61.711 62.300 -0.013 0.000 0.881 40 V CB 1.465 33.280 31.823 -0.014 0.000 0.982 40 V HN 0.675 nan 8.190 nan 0.000 0.451 41 K N 2.460 122.854 120.400 -0.010 0.000 2.352 41 K HA 0.235 4.555 4.320 0.000 0.000 0.194 41 K C 0.435 177.032 176.600 -0.006 0.000 1.038 41 K CA 0.312 56.594 56.287 -0.008 0.000 1.023 41 K CB 0.224 32.720 32.500 -0.008 0.000 0.840 41 K HN 0.644 nan 8.250 nan 0.000 0.519 42 N N 0.198 118.894 118.700 -0.007 0.000 2.431 42 N HA 0.084 4.824 4.740 0.000 0.000 0.275 42 N C 0.538 176.046 175.510 -0.005 0.000 1.091 42 N CA -0.123 52.925 53.050 -0.004 0.000 0.922 42 N CB 1.187 39.670 38.487 -0.007 0.000 1.666 42 N HN -0.333 nan 8.380 nan 0.000 0.484 43 M N 1.740 121.344 119.600 0.007 0.000 2.202 43 M HA -0.086 4.394 4.480 0.000 0.000 0.262 43 M C 1.690 177.985 176.300 -0.007 0.000 1.063 43 M CA 1.277 56.585 55.300 0.013 0.000 1.097 43 M CB -0.741 31.897 32.600 0.063 0.000 1.382 43 M HN 0.579 nan 8.290 nan 0.000 0.413 44 M N -0.041 119.546 119.600 -0.021 0.000 2.279 44 M HA -0.148 4.332 4.480 0.000 0.000 0.264 44 M C 1.847 178.123 176.300 -0.041 0.000 1.062 44 M CA 1.297 56.581 55.300 -0.027 0.000 1.099 44 M CB -1.341 31.255 32.600 -0.006 0.000 1.394 44 M HN 0.351 nan 8.290 nan 0.000 0.426 45 E N 0.242 120.422 120.200 -0.034 0.000 2.130 45 E HA -0.185 4.165 4.350 0.000 0.000 0.196 45 E C 2.071 178.639 176.600 -0.052 0.000 0.998 45 E CA 1.082 57.458 56.400 -0.041 0.000 0.806 45 E CB -0.227 29.454 29.700 -0.031 0.000 0.738 45 E HN 0.492 nan 8.360 nan 0.000 0.459 46 L N 0.028 121.224 121.223 -0.044 0.000 2.093 46 L HA -0.076 4.264 4.340 0.000 0.000 0.208 46 L C 2.507 179.331 176.870 -0.077 0.000 1.085 46 L CA 0.828 55.640 54.840 -0.047 0.000 0.755 46 L CB -0.492 41.552 42.059 -0.024 0.000 0.904 46 L HN 0.121 nan 8.230 nan 0.000 0.435 47 A N -0.133 122.627 122.820 -0.100 0.000 2.066 47 A HA -0.118 4.202 4.320 0.000 0.000 0.218 47 A C 2.069 179.523 177.584 -0.217 0.000 1.157 47 A CA 0.905 52.835 52.037 -0.177 0.000 0.670 47 A CB -0.268 18.598 19.000 -0.223 0.000 0.804 47 A HN 0.432 nan 8.150 nan 0.000 0.453 48 E N -0.359 119.747 120.200 -0.157 0.000 2.427 48 E HA 0.050 4.400 4.350 0.000 0.000 0.196 48 E C -0.235 176.283 176.600 -0.136 0.000 1.028 48 E CA 0.067 56.377 56.400 -0.149 0.000 0.864 48 E CB -0.034 29.605 29.700 -0.102 0.000 0.813 48 E HN 0.635 nan 8.360 nan 0.000 0.514 49 I N 2.656 123.153 120.570 -0.121 0.000 2.416 49 I HA 0.021 4.191 4.170 0.000 0.000 0.288 49 I C 0.207 176.255 176.117 -0.115 0.000 1.051 49 I CA -0.482 60.754 61.300 -0.107 0.000 1.375 49 I CB 0.540 38.492 38.000 -0.080 0.000 1.407 49 I HN -0.247 nan 8.210 nan 0.000 0.516 50 D N 5.442 125.768 120.400 -0.124 0.000 2.472 50 D HA 0.085 4.725 4.640 0.000 0.000 0.248 50 D C 0.188 176.499 176.300 0.018 0.000 1.174 50 D CA 0.511 54.456 54.000 -0.091 0.000 0.883 50 D CB 0.782 41.475 40.800 -0.178 0.000 1.149 50 D HN 0.587 nan 8.370 nan 0.000 0.488 51 T N -0.254 114.336 114.554 0.061 0.000 2.924 51 T HA 0.488 4.838 4.350 0.000 0.000 0.291 51 T C 0.306 175.061 174.700 0.091 0.000 1.045 51 T CA -1.058 61.099 62.100 0.095 0.000 1.015 51 T CB 1.613 70.483 68.868 0.004 0.000 1.103 51 T HN 0.249 nan 8.240 nan 0.000 0.496 52 M N 2.667 122.228 119.600 -0.065 0.000 2.188 52 M HA 0.378 4.858 4.480 0.000 0.000 0.354 52 M C -0.714 175.504 176.300 -0.138 0.000 1.342 52 M CA -0.606 54.439 55.300 -0.425 0.000 1.117 52 M CB 0.046 32.279 32.600 -0.612 0.000 1.670 52 M HN 0.589 nan 8.290 nan 0.000 0.466 53 I N 8.226 128.723 120.570 -0.121 0.000 2.471 53 I HA 0.171 4.341 4.170 0.000 0.000 0.286 53 I C -1.782 174.452 176.117 0.194 0.000 1.079 53 I CA -1.869 59.468 61.300 0.061 0.000 1.398 53 I CB 0.382 38.411 38.000 0.050 0.000 1.403 53 I HN 0.493 nan 8.210 nan 0.000 0.530 54 P HA 0.082 nan 4.420 nan 0.000 0.238 54 P C 0.856 178.119 177.300 -0.061 0.000 1.729 54 P CA 0.175 63.181 63.100 -0.157 0.000 1.055 54 P CB -0.071 31.468 31.700 -0.268 0.000 1.980 55 L N -0.481 120.751 121.223 0.016 0.000 2.131 55 L HA -0.115 4.225 4.340 0.000 0.000 0.210 55 L C 1.307 178.177 176.870 -0.001 0.000 1.092 55 L CA 1.089 55.954 54.840 0.042 0.000 0.759 55 L CB -0.438 41.678 42.059 0.094 0.000 0.903 55 L HN 0.180 nan 8.230 nan 0.000 0.435 56 N N 0.540 119.218 118.700 -0.038 0.000 2.949 56 N HA 0.169 4.909 4.740 0.000 0.000 0.243 56 N C -0.096 175.370 175.510 -0.074 0.000 1.113 56 N CA 0.037 53.059 53.050 -0.045 0.000 0.980 56 N CB 0.303 38.769 38.487 -0.036 0.000 1.256 56 N HN 0.134 nan 8.380 nan 0.000 0.508 57 L N 1.324 122.510 121.223 -0.061 0.000 2.851 57 L HA 0.251 4.591 4.340 0.000 0.000 0.237 57 L C 0.488 177.327 176.870 -0.052 0.000 1.257 57 L CA -0.182 54.616 54.840 -0.070 0.000 1.061 57 L CB -0.179 41.842 42.059 -0.064 0.000 1.372 57 L HN 0.222 nan 8.230 nan 0.000 0.493 58 E N 0.045 120.218 120.200 -0.044 0.000 2.404 58 E HA -0.023 4.327 4.350 0.000 0.000 0.261 58 E C 1.086 177.665 176.600 -0.036 0.000 1.074 58 E CA 0.009 56.389 56.400 -0.033 0.000 0.917 58 E CB 1.347 31.032 29.700 -0.026 0.000 0.965 58 E HN 0.044 nan 8.360 nan 0.000 0.433 59 S N 1.687 117.370 115.700 -0.028 0.000 2.407 59 S HA -0.260 4.210 4.470 0.000 0.000 0.244 59 S C 1.724 176.305 174.600 -0.031 0.000 1.077 59 S CA 2.661 60.844 58.200 -0.028 0.000 1.159 59 S CB -0.257 62.931 63.200 -0.020 0.000 1.045 59 S HN 0.705 nan 8.310 nan 0.000 0.438 60 T N -1.591 112.946 114.554 -0.028 0.000 3.100 60 T HA 0.233 4.583 4.350 0.000 0.000 0.253 60 T C 1.415 176.094 174.700 -0.035 0.000 1.118 60 T CA 0.148 62.231 62.100 -0.028 0.000 1.058 60 T CB 0.069 68.925 68.868 -0.020 0.000 0.953 60 T HN 0.225 nan 8.240 nan 0.000 0.515 61 K N 1.676 122.050 120.400 -0.043 0.000 2.276 61 K HA 0.178 4.498 4.320 0.000 0.000 0.198 61 K C 1.237 177.786 176.600 -0.086 0.000 1.052 61 K CA 0.200 56.453 56.287 -0.056 0.000 0.984 61 K CB -0.077 32.391 32.500 -0.054 0.000 0.836 61 K HN 0.635 nan 8.250 nan 0.000 0.490 62 R N 2.296 122.742 120.500 -0.089 0.000 2.698 62 R HA 0.064 4.404 4.340 0.000 0.000 0.266 62 R C -0.097 176.133 176.300 -0.117 0.000 1.026 62 R CA 0.076 56.106 56.100 -0.117 0.000 1.102 62 R CB -0.239 30.002 30.300 -0.099 0.000 0.978 62 R HN 0.051 nan 8.270 nan 0.000 0.436 63 N N -0.481 118.129 118.700 -0.149 0.000 2.708 63 N HA -0.184 4.556 4.740 0.000 0.000 0.249 63 N C -1.043 174.413 175.510 -0.090 0.000 1.097 63 N CA 1.808 54.783 53.050 -0.125 0.000 0.710 63 N CB -0.836 37.591 38.487 -0.100 0.000 1.032 63 N HN 0.801 nan 8.380 nan 0.000 0.551 64 T N -0.574 113.919 114.554 -0.103 0.000 2.883 64 T HA 0.344 4.694 4.350 0.000 0.000 0.301 64 T C 1.437 176.107 174.700 -0.050 0.000 1.158 64 T CA -0.640 61.424 62.100 -0.059 0.000 1.007 64 T CB 1.354 70.192 68.868 -0.049 0.000 1.186 64 T HN -0.156 nan 8.240 nan 0.000 0.499 65 M N 1.146 120.756 119.600 0.016 0.000 2.195 65 M HA -0.107 4.373 4.480 0.000 0.000 0.260 65 M C 1.353 177.697 176.300 0.073 0.000 1.066 65 M CA 1.695 57.050 55.300 0.091 0.000 1.089 65 M CB -0.698 31.951 32.600 0.080 0.000 1.377 65 M HN 0.620 nan 8.290 nan 0.000 0.411 66 D N 0.353 120.757 120.400 0.007 0.000 2.263 66 D HA -0.147 4.494 4.640 0.000 0.000 0.208 66 D C 1.901 178.168 176.300 -0.054 0.000 0.971 66 D CA 1.167 55.163 54.000 -0.006 0.000 0.867 66 D CB -0.224 40.567 40.800 -0.015 0.000 0.929 66 D HN 0.561 nan 8.370 nan 0.000 0.492 67 M N -1.101 118.405 119.600 -0.157 0.000 2.346 67 M HA -0.183 4.297 4.480 0.000 0.000 0.263 67 M C 1.226 177.353 176.300 -0.289 0.000 1.064 67 M CA 1.427 56.570 55.300 -0.262 0.000 1.083 67 M CB -0.519 31.840 32.600 -0.401 0.000 1.399 67 M HN -0.118 nan 8.290 nan 0.000 0.435 68 Y N 1.275 121.554 120.300 -0.035 0.000 2.511 68 Y HA 0.279 4.829 4.550 0.000 0.000 0.279 68 Y C 0.372 176.249 175.900 -0.039 0.000 1.157 68 Y CA 0.123 58.191 58.100 -0.052 0.000 1.300 68 Y CB 0.068 38.488 38.460 -0.068 0.000 1.052 68 Y HN 0.250 nan 8.280 nan 0.000 0.529 69 R N 0.242 120.799 120.500 0.095 0.000 2.310 69 R HA 0.512 4.852 4.340 0.000 0.000 0.324 69 R C -1.179 175.151 176.300 0.050 0.000 0.955 69 R CA -0.553 55.589 56.100 0.071 0.000 0.830 69 R CB 1.790 32.123 30.300 0.055 0.000 1.154 69 R HN -0.189 nan 8.270 nan 0.000 0.458 70 V N 2.880 122.832 119.914 0.065 0.000 2.439 70 V HA 0.213 4.333 4.120 0.000 0.000 0.282 70 V C 0.306 176.433 176.094 0.054 0.000 1.039 70 V CA -0.494 61.837 62.300 0.051 0.000 0.913 70 V CB 1.787 33.642 31.823 0.053 0.000 0.983 70 V HN 0.735 nan 8.190 nan 0.000 0.460 71 T N 7.136 121.717 114.554 0.045 0.000 2.749 71 T HA 0.525 4.875 4.350 0.000 0.000 0.295 71 T C -0.141 174.617 174.700 0.098 0.000 0.936 71 T CA -0.105 62.030 62.100 0.059 0.000 1.060 71 T CB 0.178 69.073 68.868 0.044 0.000 0.904 71 T HN 0.335 nan 8.240 nan 0.000 0.500 72 L N 3.158 124.462 121.223 0.134 0.000 2.334 72 L HA 0.760 5.100 4.340 0.000 0.000 0.275 72 L C 0.484 177.464 176.870 0.183 0.000 1.036 72 L CA -0.707 54.276 54.840 0.237 0.000 0.807 72 L CB 1.607 43.852 42.059 0.311 0.000 1.231 72 L HN 0.722 nan 8.230 nan 0.000 0.438 73 S N -1.010 114.789 115.700 0.164 0.000 2.550 73 S HA 0.211 4.681 4.470 0.000 0.000 0.270 73 S C 0.020 174.591 174.600 -0.049 0.000 1.145 73 S CA -0.685 57.547 58.200 0.053 0.000 0.852 73 S CB 1.756 64.974 63.200 0.029 0.000 1.119 73 S HN 0.750 nan 8.310 nan 0.000 0.465 74 D N 1.153 121.527 120.400 -0.043 0.000 2.378 74 D HA -0.049 4.591 4.640 0.000 0.000 0.222 74 D C 1.127 177.358 176.300 -0.114 0.000 0.980 74 D CA 1.094 55.041 54.000 -0.089 0.000 0.907 74 D CB -0.296 40.478 40.800 -0.043 0.000 0.899 74 D HN 0.579 nan 8.370 nan 0.000 0.527 75 S N -1.384 114.260 115.700 -0.093 0.000 2.749 75 S HA 0.588 5.058 4.470 0.000 0.000 0.246 75 S C 0.667 175.219 174.600 -0.079 0.000 1.023 75 S CA -0.407 57.745 58.200 -0.080 0.000 1.012 75 S CB 0.181 63.355 63.200 -0.043 0.000 0.942 75 S HN 0.415 nan 8.310 nan 0.000 0.531 76 A N 1.667 124.414 122.820 -0.121 0.000 2.445 76 A HA 0.394 4.714 4.320 0.000 0.000 0.242 76 A C 0.200 177.748 177.584 -0.060 0.000 1.075 76 A CA -0.221 51.776 52.037 -0.066 0.000 0.777 76 A CB -0.103 18.884 19.000 -0.021 0.000 1.013 76 A HN 0.383 nan 8.150 nan 0.000 0.493 77 D N 2.094 122.501 120.400 0.012 0.000 2.357 77 D HA 0.133 4.773 4.640 0.000 0.000 0.265 77 D C 1.054 177.401 176.300 0.077 0.000 1.334 77 D CA 0.114 54.131 54.000 0.027 0.000 0.984 77 D CB -0.166 40.657 40.800 0.039 0.000 1.077 77 D HN 0.424 nan 8.370 nan 0.000 0.514 78 L N 2.623 123.873 121.223 0.044 0.000 2.349 78 L HA -0.201 4.139 4.340 0.000 0.000 0.220 78 L C 2.307 179.286 176.870 0.182 0.000 1.130 78 L CA 1.115 56.027 54.840 0.120 0.000 0.791 78 L CB -0.653 41.423 42.059 0.029 0.000 0.918 78 L HN 0.406 nan 8.230 nan 0.000 0.444 79 S N -1.991 113.785 115.700 0.127 0.000 2.453 79 S HA -0.050 4.420 4.470 0.000 0.000 0.231 79 S C 1.073 175.802 174.600 0.215 0.000 1.005 79 S CA 0.179 58.456 58.200 0.129 0.000 0.949 79 S CB -0.116 63.127 63.200 0.072 0.000 0.774 79 S HN 0.315 nan 8.310 nan 0.000 0.510 80 Q N 2.490 122.412 119.800 0.203 0.000 2.306 80 Q HA 0.460 4.800 4.340 0.000 0.000 0.241 80 Q C -2.695 173.380 176.000 0.124 0.000 0.948 80 Q CA -2.584 53.324 55.803 0.175 0.000 0.886 80 Q CB -0.059 28.733 28.738 0.090 0.000 1.227 80 Q HN 0.216 nan 8.270 nan 0.000 0.457 81 P HA 0.078 nan 4.420 nan 0.000 0.268 81 P C 0.523 177.593 177.300 -0.383 0.000 1.204 81 P CA 0.244 62.948 63.100 -0.662 0.000 0.768 81 P CB 0.559 31.904 31.700 -0.592 0.000 0.842 82 I N 2.028 122.318 120.570 -0.467 0.000 2.252 82 I HA -0.142 4.028 4.170 0.000 0.000 0.245 82 I C 0.833 176.807 176.117 -0.239 0.000 1.102 82 I CA 1.541 62.653 61.300 -0.313 0.000 1.385 82 I CB -0.310 37.433 38.000 -0.428 0.000 1.064 82 I HN 0.314 nan 8.210 nan 0.000 0.414 83 L N -2.783 118.263 121.223 -0.295 0.000 2.582 83 L HA 0.585 4.925 4.340 0.000 0.000 0.257 83 L C -1.370 175.384 176.870 -0.194 0.000 0.974 83 L CA -0.924 53.802 54.840 -0.190 0.000 0.851 83 L CB 1.531 43.515 42.059 -0.126 0.000 1.424 83 L HN -0.279 nan 8.230 nan 0.000 0.412 84 C N 2.306 121.544 119.300 -0.104 0.000 2.482 84 C HA 0.877 5.337 4.460 0.000 0.000 0.317 84 C C -0.513 174.488 174.990 0.018 0.000 1.197 84 C CA -0.540 58.447 59.018 -0.053 0.000 1.432 84 C CB 1.237 28.950 27.740 -0.045 0.000 2.062 84 C HN 0.946 nan 8.230 nan 0.000 0.471 85 L N 2.182 123.444 121.223 0.065 0.000 2.482 85 L HA 0.549 4.889 4.340 0.000 0.000 0.263 85 L C -0.447 176.523 176.870 0.165 0.000 0.957 85 L CA 0.190 55.090 54.840 0.100 0.000 0.836 85 L CB 2.164 44.264 42.059 0.069 0.000 1.324 85 L HN 0.681 nan 8.230 nan 0.000 0.406 86 S N 3.474 119.288 115.700 0.189 0.000 2.513 86 S HA 0.312 4.782 4.470 0.000 0.000 0.276 86 S C -0.117 174.578 174.600 0.159 0.000 1.254 86 S CA -0.415 57.903 58.200 0.196 0.000 1.053 86 S CB 1.122 64.450 63.200 0.212 0.000 0.958 86 S HN 0.476 nan 8.310 nan 0.000 0.491 87 L N 4.820 126.122 121.223 0.132 0.000 2.449 87 L HA 0.166 4.506 4.340 0.000 0.000 0.266 87 L C -0.169 176.831 176.870 0.218 0.000 1.321 87 L CA 0.697 55.646 54.840 0.181 0.000 1.194 87 L CB -0.849 41.340 42.059 0.216 0.000 1.384 87 L HN 0.501 nan 8.230 nan 0.000 0.438 88 S N 4.691 120.511 115.700 0.201 0.000 2.112 88 S HA 0.311 4.781 4.470 0.000 0.000 0.151 88 S C -1.732 172.946 174.600 0.130 0.000 1.723 88 S CA -0.649 57.690 58.200 0.231 0.000 1.263 88 S CB 0.750 64.131 63.200 0.301 0.000 1.194 88 S HN 0.378 nan 8.310 nan 0.000 0.419 89 P HA -0.121 nan 4.420 nan 0.000 0.216 89 P C 1.141 178.390 177.300 -0.085 0.000 1.150 89 P CA 1.095 64.099 63.100 -0.160 0.000 0.843 89 P CB 0.196 31.628 31.700 -0.448 0.000 0.787 90 A N -3.068 119.737 122.820 -0.025 0.000 2.147 90 A HA 0.105 4.425 4.320 0.000 0.000 0.211 90 A C 1.806 179.472 177.584 0.136 0.000 1.160 90 A CA 0.364 52.427 52.037 0.044 0.000 0.781 90 A CB -1.023 18.029 19.000 0.087 0.000 0.842 90 A HN 0.147 nan 8.150 nan 0.000 0.475 91 F N 0.208 120.186 119.950 0.047 0.000 2.514 91 F HA 0.214 4.741 4.527 0.000 0.000 0.281 91 F C 0.593 176.432 175.800 0.065 0.000 1.060 91 F CA -0.139 57.902 58.000 0.069 0.000 1.397 91 F CB 0.296 39.355 39.000 0.097 0.000 1.129 91 F HN 0.125 nan 8.300 nan 0.000 0.620 92 D N 2.542 123.025 120.400 0.139 0.000 2.487 92 D HA -0.023 4.617 4.640 0.000 0.000 0.243 92 D C -1.731 174.547 176.300 -0.036 0.000 1.154 92 D CA -1.165 52.876 54.000 0.068 0.000 0.876 92 D CB 1.457 42.346 40.800 0.148 0.000 1.161 92 D HN 0.060 nan 8.370 nan 0.000 0.478 93 P HA -0.152 nan 4.420 nan 0.000 0.217 93 P C 1.092 178.401 177.300 0.015 0.000 1.148 93 P CA 1.256 64.322 63.100 -0.057 0.000 0.828 93 P CB 0.203 31.867 31.700 -0.059 0.000 0.783 94 R N -0.882 119.637 120.500 0.031 0.000 2.090 94 R HA 0.065 4.405 4.340 0.000 0.000 0.228 94 R C 2.448 178.793 176.300 0.075 0.000 1.110 94 R CA 0.953 57.084 56.100 0.052 0.000 0.973 94 R CB -0.683 29.660 30.300 0.071 0.000 0.869 94 R HN 0.237 nan 8.270 nan 0.000 0.440 95 L N 0.151 121.418 121.223 0.074 0.000 2.249 95 L HA 0.001 4.341 4.340 0.000 0.000 0.207 95 L C 2.451 179.331 176.870 0.016 0.000 1.090 95 L CA 0.740 55.611 54.840 0.052 0.000 0.802 95 L CB -0.411 41.689 42.059 0.068 0.000 0.947 95 L HN 0.250 nan 8.230 nan 0.000 0.453 96 S N -1.003 114.696 115.700 -0.003 0.000 2.420 96 S HA -0.242 4.228 4.470 0.000 0.000 0.237 96 S C 1.660 176.197 174.600 -0.106 0.000 1.023 96 S CA 1.198 59.360 58.200 -0.064 0.000 0.991 96 S CB -0.499 62.612 63.200 -0.147 0.000 0.792 96 S HN 0.489 nan 8.310 nan 0.000 0.488 97 H N 1.534 120.651 119.070 0.079 0.000 2.652 97 H HA 0.239 4.795 4.556 0.000 0.000 0.274 97 H C 0.880 176.247 175.328 0.065 0.000 1.021 97 H CA 0.761 56.864 56.048 0.091 0.000 1.187 97 H CB 0.056 29.840 29.762 0.037 0.000 1.505 97 H HN 0.669 nan 8.280 nan 0.000 0.530 98 T N -1.781 112.843 114.554 0.116 0.000 2.802 98 T HA -0.024 4.326 4.350 0.000 0.000 0.305 98 T C 1.647 176.362 174.700 0.024 0.000 1.053 98 T CA -0.436 61.696 62.100 0.054 0.000 1.058 98 T CB 1.220 70.077 68.868 -0.018 0.000 0.988 98 T HN -0.037 nan 8.240 nan 0.000 0.539 99 M N 0.918 120.519 119.600 0.001 0.000 2.202 99 M HA 0.013 4.493 4.480 0.000 0.000 0.262 99 M C 1.718 177.994 176.300 -0.041 0.000 1.063 99 M CA 1.261 56.558 55.300 -0.006 0.000 1.097 99 M CB -1.456 31.132 32.600 -0.020 0.000 1.382 99 M HN 0.758 nan 8.290 nan 0.000 0.413 100 L N -0.227 120.935 121.223 -0.103 0.000 1.994 100 L HA 0.039 4.379 4.340 0.000 0.000 0.208 100 L C 2.240 179.039 176.870 -0.118 0.000 1.071 100 L CA 2.397 57.136 54.840 -0.167 0.000 0.745 100 L CB -1.535 40.356 42.059 -0.280 0.000 0.892 100 L HN 0.369 nan 8.230 nan 0.000 0.431 101 G N -1.200 107.541 108.800 -0.099 0.000 2.440 101 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 101 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 101 G C 1.454 176.304 174.900 -0.084 0.000 1.154 101 G CA 0.723 45.774 45.100 -0.081 0.000 0.767 101 G HN 0.442 nan 8.290 nan 0.000 0.552 102 E N 0.261 120.433 120.200 -0.046 0.000 2.051 102 E HA -0.079 4.271 4.350 0.000 0.000 0.192 102 E C 2.882 179.510 176.600 0.047 0.000 0.991 102 E CA 0.750 57.123 56.400 -0.046 0.000 0.799 102 E CB -0.580 29.156 29.700 0.061 0.000 0.748 102 E HN 0.303 nan 8.360 nan 0.000 0.449 103 V N 1.239 121.217 119.914 0.106 0.000 2.295 103 V HA -0.237 3.883 4.120 0.000 0.000 0.246 103 V C 2.474 178.731 176.094 0.272 0.000 1.049 103 V CA 1.208 63.638 62.300 0.216 0.000 1.024 103 V CB -0.394 31.497 31.823 0.114 0.000 0.648 103 V HN 0.148 nan 8.190 nan 0.000 0.447 104 L N 0.329 121.640 121.223 0.147 0.000 2.131 104 L HA -0.141 4.199 4.340 0.000 0.000 0.210 104 L C 2.150 179.114 176.870 0.156 0.000 1.092 104 L CA 1.700 56.653 54.840 0.188 0.000 0.759 104 L CB -0.920 41.191 42.059 0.087 0.000 0.903 104 L HN 0.371 nan 8.230 nan 0.000 0.435 105 N N -1.561 117.121 118.700 -0.030 0.000 2.520 105 N HA -0.169 4.571 4.740 0.000 0.000 0.185 105 N C 0.956 176.320 175.510 -0.243 0.000 1.068 105 N CA 0.760 53.687 53.050 -0.204 0.000 0.911 105 N CB 0.034 38.171 38.487 -0.582 0.000 0.961 105 N HN 0.391 nan 8.380 nan 0.000 0.446 106 Y N -0.743 119.541 120.300 -0.028 0.000 2.490 106 Y HA 0.133 4.683 4.550 0.000 0.000 0.281 106 Y C -0.149 175.526 175.900 -0.374 0.000 1.174 106 Y CA 0.170 58.174 58.100 -0.160 0.000 1.295 106 Y CB 0.032 38.398 38.460 -0.158 0.000 1.062 106 Y HN -0.050 nan 8.280 nan 0.000 0.522 107 Y N -2.143 118.222 120.300 0.109 0.000 2.576 107 Y HA 0.275 4.825 4.550 0.000 0.000 0.346 107 Y C 1.272 177.198 175.900 0.045 0.000 1.018 107 Y CA -0.956 57.187 58.100 0.071 0.000 1.050 107 Y CB 1.595 40.119 38.460 0.107 0.000 1.280 107 Y HN -0.277 nan 8.280 nan 0.000 0.474 108 T N -1.468 113.153 114.554 0.111 0.000 3.031 108 T HA 0.104 4.454 4.350 0.000 0.000 0.254 108 T C -0.296 174.504 174.700 0.167 0.000 1.060 108 T CA 0.622 62.731 62.100 0.015 0.000 1.135 108 T CB -0.145 68.569 68.868 -0.256 0.000 0.896 108 T HN 0.508 nan 8.240 nan 0.000 0.472 109 H N 0.267 119.466 119.070 0.216 0.000 2.589 109 H HA 0.464 5.020 4.556 0.000 0.000 0.351 109 H C -0.934 174.630 175.328 0.394 0.000 1.074 109 H CA -1.453 54.729 56.048 0.224 0.000 1.203 109 H CB 1.610 31.381 29.762 0.015 0.000 1.558 109 H HN 0.332 nan 8.280 nan 0.000 0.522 110 W N 1.935 123.463 121.300 0.378 0.000 2.799 110 W HA 0.855 5.515 4.660 0.000 0.000 0.349 110 W C -1.719 174.656 176.519 -0.241 0.000 1.100 110 W CA -1.260 56.159 57.345 0.124 0.000 1.174 110 W CB 1.288 30.811 29.460 0.104 0.000 1.427 110 W HN 0.684 nan 8.180 nan 0.000 0.547 111 A N 1.516 123.863 122.820 -0.787 0.000 2.606 111 A HA 0.902 5.222 4.320 0.000 0.000 0.293 111 A C -0.218 176.387 177.584 -1.632 0.000 1.082 111 A CA -0.127 50.884 52.037 -1.710 0.000 0.685 111 A CB 1.004 18.735 19.000 -2.114 0.000 1.284 111 A HN 2.251 nan 8.150 nan 0.000 0.408 112 G N -0.375 107.426 108.800 -1.664 0.000 2.497 112 G HA2 0.433 4.393 3.960 0.000 0.000 0.686 112 G HA3 0.433 4.393 3.960 0.000 0.000 0.686 112 G C -0.385 174.648 174.900 0.223 0.000 1.288 112 G CA -0.302 44.403 45.100 -0.658 0.000 0.899 112 G HN 1.556 nan 8.290 nan 0.000 0.608 113 S N -0.264 115.631 115.700 0.325 0.000 2.565 113 S HA 0.655 5.125 4.470 0.000 0.000 0.274 113 S C 0.603 175.422 174.600 0.365 0.000 1.309 113 S CA -0.340 58.085 58.200 0.375 0.000 1.043 113 S CB 1.004 64.340 63.200 0.226 0.000 0.939 113 S HN 0.617 nan 8.310 nan 0.000 0.504 114 L N 2.736 124.115 121.223 0.261 0.000 2.334 114 L HA 0.615 4.955 4.340 0.000 0.000 0.270 114 L C -0.020 176.869 176.870 0.033 0.000 1.018 114 L CA -0.782 54.099 54.840 0.069 0.000 0.811 114 L CB 1.333 43.431 42.059 0.064 0.000 1.271 114 L HN 0.615 nan 8.230 nan 0.000 0.443 115 K N 1.001 121.336 120.400 -0.108 0.000 2.482 115 K HA 0.551 4.871 4.320 0.000 0.000 0.251 115 K C -1.689 174.783 176.600 -0.214 0.000 0.936 115 K CA -0.590 55.669 56.287 -0.046 0.000 0.791 115 K CB 1.827 34.292 32.500 -0.057 0.000 1.213 115 K HN 0.125 nan 8.250 nan 0.000 0.428 116 F N 1.396 121.259 119.950 -0.146 0.000 2.404 116 F HA 0.311 4.838 4.527 0.000 0.000 0.354 116 F C -0.029 175.501 175.800 -0.451 0.000 1.122 116 F CA -0.317 57.506 58.000 -0.296 0.000 1.080 116 F CB 2.248 41.120 39.000 -0.212 0.000 1.131 116 F HN 0.446 nan 8.300 nan 0.000 0.471 117 T N 4.677 118.978 114.554 -0.422 0.000 2.786 117 T HA 0.528 4.878 4.350 0.000 0.000 0.283 117 T C -0.835 173.568 174.700 -0.495 0.000 0.992 117 T CA -0.459 61.419 62.100 -0.372 0.000 0.954 117 T CB 0.363 69.110 68.868 -0.201 0.000 0.934 117 T HN 0.102 nan 8.240 nan 0.000 0.440 118 F N 2.580 122.483 119.950 -0.079 0.000 2.443 118 F HA 0.611 5.138 4.527 0.000 0.000 0.335 118 F C -0.082 175.734 175.800 0.026 0.000 1.104 118 F CA -1.351 56.639 58.000 -0.017 0.000 1.013 118 F CB 1.226 40.169 39.000 -0.096 0.000 1.136 118 F HN 0.294 nan 8.300 nan 0.000 0.470 119 L N 4.639 126.146 121.223 0.474 0.000 2.287 119 L HA 0.487 4.827 4.340 0.000 0.000 0.287 119 L C -1.223 176.003 176.870 0.594 0.000 1.022 119 L CA -0.531 54.599 54.840 0.484 0.000 0.814 119 L CB 0.583 42.904 42.059 0.436 0.000 1.217 119 L HN 0.479 nan 8.230 nan 0.000 0.420 120 F N 5.750 125.999 119.950 0.498 0.000 2.404 120 F HA 0.268 4.795 4.527 0.000 0.000 0.359 120 F C 0.462 176.386 175.800 0.206 0.000 1.134 120 F CA -0.385 57.816 58.000 0.335 0.000 1.160 120 F CB 0.316 39.468 39.000 0.253 0.000 1.186 120 F HN 0.545 nan 8.300 nan 0.000 0.526 121 C N 5.638 124.780 119.300 -0.264 0.000 2.353 121 C HA 0.410 4.870 4.460 0.000 0.000 0.338 121 C C 1.407 176.125 174.990 -0.453 0.000 1.343 121 C CA -0.380 58.493 59.018 -0.242 0.000 1.760 121 C CB -1.930 25.762 27.740 -0.079 0.000 2.111 121 C HN 0.977 nan 8.230 nan 0.000 0.576 122 G N 0.968 109.158 108.800 -1.016 0.000 2.543 122 G HA2 0.455 4.415 3.960 0.000 0.000 0.290 122 G HA3 0.455 4.415 3.960 0.000 0.000 0.290 122 G C 0.129 174.898 174.900 -0.218 0.000 1.310 122 G CA -0.062 44.605 45.100 -0.722 0.000 1.025 122 G HN 0.548 nan 8.290 nan 0.000 0.502 123 S N -0.302 115.371 115.700 -0.046 0.000 2.585 123 S HA 0.104 4.574 4.470 0.000 0.000 0.273 123 S C 1.551 176.218 174.600 0.112 0.000 1.339 123 S CA -0.397 57.824 58.200 0.034 0.000 1.028 123 S CB 1.237 64.458 63.200 0.036 0.000 0.906 123 S HN 0.565 nan 8.310 nan 0.000 0.528 124 M N 1.178 120.835 119.600 0.094 0.000 2.202 124 M HA -0.083 4.397 4.480 0.000 0.000 0.262 124 M C 1.270 177.627 176.300 0.096 0.000 1.063 124 M CA 1.737 57.102 55.300 0.109 0.000 1.097 124 M CB -0.767 31.878 32.600 0.075 0.000 1.382 124 M HN 0.730 nan 8.290 nan 0.000 0.413 125 M N 0.370 120.015 119.600 0.075 0.000 2.549 125 M HA 0.037 4.517 4.480 0.000 0.000 0.260 125 M C 0.829 177.170 176.300 0.067 0.000 1.076 125 M CA 0.472 55.807 55.300 0.058 0.000 1.090 125 M CB -1.458 31.167 32.600 0.042 0.000 1.418 125 M HN 0.229 nan 8.290 nan 0.000 0.486 126 A N 1.458 124.348 122.820 0.117 0.000 2.409 126 A HA 0.399 4.719 4.320 0.000 0.000 0.267 126 A C 0.702 178.324 177.584 0.063 0.000 1.127 126 A CA -0.224 51.895 52.037 0.137 0.000 0.795 126 A CB -0.010 19.163 19.000 0.287 0.000 1.061 126 A HN 0.461 nan 8.150 nan 0.000 0.502 127 T N -0.179 114.359 114.554 -0.027 0.000 2.940 127 T HA 0.899 5.249 4.350 0.000 0.000 0.288 127 T C -0.018 174.557 174.700 -0.208 0.000 1.045 127 T CA -0.200 61.822 62.100 -0.130 0.000 1.018 127 T CB 1.949 70.768 68.868 -0.082 0.000 1.151 127 T HN 2.122 nan 8.240 nan 0.000 0.529 128 G N 0.409 109.043 108.800 -0.276 0.000 2.377 128 G HA2 0.486 4.447 3.960 0.000 0.000 0.297 128 G HA3 0.486 4.447 3.960 0.000 0.000 0.297 128 G C -2.110 172.621 174.900 -0.283 0.000 1.547 128 G CA -1.054 43.892 45.100 -0.257 0.000 0.833 128 G HN 0.766 nan 8.290 nan 0.000 0.583 129 K N 0.537 120.842 120.400 -0.158 0.000 2.376 129 K HA 0.647 4.967 4.320 0.000 0.000 0.257 129 K C -0.786 175.782 176.600 -0.054 0.000 0.939 129 K CA -0.619 55.592 56.287 -0.126 0.000 0.809 129 K CB 2.506 34.981 32.500 -0.040 0.000 1.121 129 K HN 0.387 nan 8.250 nan 0.000 0.425 130 I N 3.259 123.780 120.570 -0.082 0.000 2.603 130 I HA 0.375 4.545 4.170 0.000 0.000 0.300 130 I C -0.833 175.363 176.117 0.132 0.000 1.017 130 I CA -1.145 60.154 61.300 -0.002 0.000 1.098 130 I CB 1.924 39.860 38.000 -0.107 0.000 1.279 130 I HN 0.400 nan 8.210 nan 0.000 0.437 131 L N 6.996 128.296 121.223 0.128 0.000 2.280 131 L HA 0.622 4.962 4.340 0.000 0.000 0.287 131 L C -1.039 175.929 176.870 0.163 0.000 1.023 131 L CA -0.458 54.489 54.840 0.179 0.000 0.819 131 L CB 1.474 43.628 42.059 0.158 0.000 1.212 131 L HN 0.417 nan 8.230 nan 0.000 0.420 132 V N 5.617 125.640 119.914 0.182 0.000 2.513 132 V HA 0.953 5.073 4.120 0.000 0.000 0.299 132 V C -0.316 175.896 176.094 0.196 0.000 1.035 132 V CA 0.160 62.535 62.300 0.125 0.000 0.889 132 V CB 1.575 33.453 31.823 0.091 0.000 0.988 132 V HN 0.949 nan 8.190 nan 0.000 0.440 133 A N 5.374 128.299 122.820 0.175 0.000 2.566 133 A HA 0.853 5.173 4.320 0.000 0.000 0.292 133 A C -2.026 175.698 177.584 0.233 0.000 1.112 133 A CA -0.583 51.587 52.037 0.221 0.000 0.707 133 A CB 1.882 21.000 19.000 0.197 0.000 1.302 133 A HN 1.361 nan 8.150 nan 0.000 0.409 134 Y N 0.671 121.033 120.300 0.104 0.000 2.346 134 Y HA 0.633 5.183 4.550 0.000 0.000 0.332 134 Y C -0.398 175.559 175.900 0.096 0.000 0.985 134 Y CA -0.889 57.259 58.100 0.080 0.000 1.112 134 Y CB 1.578 40.078 38.460 0.066 0.000 1.170 134 Y HN 1.032 nan 8.280 nan 0.000 0.447 135 A N 8.800 131.352 122.820 -0.447 0.000 2.256 135 A HA 0.666 4.986 4.320 0.000 0.000 0.317 135 A C -2.836 174.296 177.584 -0.755 0.000 1.318 135 A CA -1.946 49.821 52.037 -0.449 0.000 0.894 135 A CB 0.018 18.996 19.000 -0.037 0.000 1.165 135 A HN 0.539 nan 8.150 nan 0.000 0.525 136 P HA 0.166 nan 4.420 nan 0.000 0.265 136 P C -2.387 174.779 177.300 -0.225 0.000 1.187 136 P CA -0.589 62.245 63.100 -0.445 0.000 0.766 136 P CB -0.321 31.219 31.700 -0.267 0.000 0.820 137 P HA 0.111 nan 4.420 nan 0.000 0.271 137 P C 1.010 178.283 177.300 -0.044 0.000 1.238 137 P CA 0.616 63.638 63.100 -0.131 0.000 0.794 137 P CB 0.087 31.692 31.700 -0.159 0.000 0.959 138 G N -1.626 107.192 108.800 0.029 0.000 2.316 138 G HA2 0.034 3.995 3.960 0.000 0.000 0.203 138 G HA3 0.034 3.995 3.960 0.000 0.000 0.203 138 G C 0.187 175.108 174.900 0.035 0.000 0.999 138 G CA 0.234 45.342 45.100 0.012 0.000 0.649 138 G HN 0.881 nan 8.290 nan 0.000 0.489 139 A N -0.166 122.693 122.820 0.065 0.000 2.392 139 A HA 0.828 5.148 4.320 0.000 0.000 0.283 139 A C 0.350 177.951 177.584 0.029 0.000 1.197 139 A CA 0.423 52.482 52.037 0.035 0.000 0.895 139 A CB 0.661 19.666 19.000 0.009 0.000 1.400 139 A HN 0.661 nan 8.150 nan 0.000 0.461 140 Q N 0.739 120.523 119.800 -0.026 0.000 2.274 140 Q HA 0.191 4.531 4.340 0.000 0.000 0.280 140 Q C -2.077 173.817 176.000 -0.176 0.000 1.047 140 Q CA -1.400 54.352 55.803 -0.085 0.000 0.907 140 Q CB 0.156 28.854 28.738 -0.067 0.000 1.171 140 Q HN 0.334 nan 8.270 nan 0.000 0.381 141 P HA 0.086 nan 4.420 nan 0.000 0.263 141 P C -2.516 174.626 177.300 -0.263 0.000 1.195 141 P CA -1.012 61.698 63.100 -0.651 0.000 0.762 141 P CB -0.158 30.895 31.700 -1.078 0.000 0.799 142 P HA -0.014 nan 4.420 nan 0.000 0.262 142 P C 0.889 178.238 177.300 0.082 0.000 1.199 142 P CA 0.392 63.492 63.100 -0.000 0.000 0.763 142 P CB 0.008 31.753 31.700 0.075 0.000 0.790 143 T N -1.265 113.326 114.554 0.062 0.000 3.022 143 T HA 0.141 4.491 4.350 0.000 0.000 0.250 143 T C 0.644 175.462 174.700 0.196 0.000 1.060 143 T CA 0.040 62.213 62.100 0.121 0.000 1.013 143 T CB -0.096 68.795 68.868 0.038 0.000 0.982 143 T HN 0.472 nan 8.240 nan 0.000 0.508 144 S N -0.138 115.572 115.700 0.016 0.000 2.570 144 S HA 0.551 5.021 4.470 0.000 0.000 0.286 144 S C 0.625 174.687 174.600 -0.898 0.000 1.099 144 S CA -1.107 56.927 58.200 -0.276 0.000 0.913 144 S CB 2.653 65.745 63.200 -0.181 0.000 1.085 144 S HN 0.149 nan 8.310 nan 0.000 0.480 145 R N 1.077 120.688 120.500 -1.481 0.000 2.117 145 R HA -0.183 4.157 4.340 0.000 0.000 0.243 145 R C 2.020 177.968 176.300 -0.588 0.000 1.143 145 R CA 1.993 57.312 56.100 -1.302 0.000 0.968 145 R CB -0.420 29.430 30.300 -0.749 0.000 0.863 145 R HN 0.798 nan 8.270 nan 0.000 0.444 146 K N 0.670 120.829 120.400 -0.401 0.000 2.044 146 K HA -0.202 4.118 4.320 0.000 0.000 0.210 146 K C 1.733 178.208 176.600 -0.210 0.000 1.049 146 K CA 2.244 58.386 56.287 -0.242 0.000 0.927 146 K CB 0.014 32.409 32.500 -0.174 0.000 0.713 146 K HN 0.336 nan 8.250 nan 0.000 0.443 147 E N -0.482 119.594 120.200 -0.207 0.000 2.072 147 E HA -0.129 4.221 4.350 0.000 0.000 0.190 147 E C 2.051 178.570 176.600 -0.135 0.000 0.982 147 E CA 0.862 57.179 56.400 -0.139 0.000 0.803 147 E CB -0.165 29.473 29.700 -0.103 0.000 0.755 147 E HN 0.447 nan 8.360 nan 0.000 0.453 148 A N 2.154 124.869 122.820 -0.175 0.000 1.940 148 A HA -0.242 4.078 4.320 0.000 0.000 0.219 148 A C 2.273 179.749 177.584 -0.179 0.000 1.176 148 A CA 1.812 53.789 52.037 -0.100 0.000 0.631 148 A CB -0.772 18.215 19.000 -0.023 0.000 0.814 148 A HN 0.400 nan 8.150 nan 0.000 0.446 149 M N -0.307 119.110 119.600 -0.305 0.000 2.144 149 M HA -0.160 4.320 4.480 0.000 0.000 0.260 149 M C 1.558 177.680 176.300 -0.297 0.000 1.067 149 M CA 2.074 57.077 55.300 -0.496 0.000 1.095 149 M CB -0.559 31.843 32.600 -0.331 0.000 1.365 149 M HN 0.316 nan 8.290 nan 0.000 0.406 150 L N 0.646 121.795 121.223 -0.125 0.000 2.362 150 L HA 0.065 4.405 4.340 0.000 0.000 0.219 150 L C 1.667 178.551 176.870 0.024 0.000 1.134 150 L CA 0.319 55.142 54.840 -0.029 0.000 0.807 150 L CB -1.284 40.750 42.059 -0.041 0.000 0.927 150 L HN 0.503 nan 8.230 nan 0.000 0.447 151 G N -0.856 107.961 108.800 0.029 0.000 2.568 151 G HA2 0.292 4.252 3.960 0.000 0.000 0.293 151 G HA3 0.292 4.252 3.960 0.000 0.000 0.293 151 G C -0.468 174.546 174.900 0.191 0.000 1.347 151 G CA -0.382 44.748 45.100 0.051 0.000 1.039 151 G HN -0.072 nan 8.290 nan 0.000 0.523 152 T N 1.494 116.140 114.554 0.154 0.000 2.829 152 T HA 0.351 4.701 4.350 0.000 0.000 0.293 152 T C -0.094 174.781 174.700 0.292 0.000 0.970 152 T CA 0.511 62.739 62.100 0.214 0.000 1.168 152 T CB -0.342 68.691 68.868 0.276 0.000 0.911 152 T HN 0.694 nan 8.240 nan 0.000 0.535 153 H N -0.075 119.062 119.070 0.112 0.000 3.037 153 H HA 0.629 5.185 4.556 0.000 0.000 0.355 153 H C -1.869 173.524 175.328 0.109 0.000 1.263 153 H CA -1.155 54.962 56.048 0.115 0.000 1.129 153 H CB 0.751 30.572 29.762 0.098 0.000 1.861 153 H HN 0.305 nan 8.280 nan 0.000 0.546 154 V N 2.943 122.968 119.914 0.185 0.000 2.487 154 V HA 0.283 4.403 4.120 0.000 0.000 0.298 154 V C 0.358 176.586 176.094 0.222 0.000 1.028 154 V CA -0.679 61.703 62.300 0.137 0.000 0.860 154 V CB 1.593 33.493 31.823 0.128 0.000 0.991 154 V HN 0.611 nan 8.190 nan 0.000 0.427 155 I N 4.732 125.424 120.570 0.202 0.000 2.291 155 I HA 0.195 4.365 4.170 0.000 0.000 0.292 155 I C -0.513 175.757 176.117 0.256 0.000 1.064 155 I CA -0.121 61.312 61.300 0.222 0.000 1.269 155 I CB 0.494 38.599 38.000 0.176 0.000 1.418 155 I HN 0.674 nan 8.210 nan 0.000 0.485 156 W N 8.208 129.546 121.300 0.063 0.000 2.345 156 W HA 0.232 4.892 4.660 0.000 0.000 0.308 156 W C -0.355 176.174 176.519 0.017 0.000 1.273 156 W CA -0.809 56.565 57.345 0.049 0.000 1.243 156 W CB 0.518 30.015 29.460 0.060 0.000 1.260 156 W HN 0.384 nan 8.180 nan 0.000 0.509 157 D N 5.746 126.294 120.400 0.246 0.000 2.329 157 D HA 0.256 4.896 4.640 0.000 0.000 0.232 157 D C -0.325 175.894 176.300 -0.134 0.000 1.088 157 D CA -0.304 53.683 54.000 -0.022 0.000 0.835 157 D CB 0.799 41.625 40.800 0.045 0.000 1.078 157 D HN 0.351 nan 8.370 nan 0.000 0.495 158 L N 3.460 124.427 121.223 -0.426 0.000 2.453 158 L HA 0.562 4.902 4.340 0.000 0.000 0.272 158 L C 1.295 178.077 176.870 -0.146 0.000 1.182 158 L CA 0.122 54.707 54.840 -0.424 0.000 0.858 158 L CB 0.657 42.259 42.059 -0.761 0.000 1.120 158 L HN 0.609 nan 8.230 nan 0.000 0.474 159 G N 1.485 110.280 108.800 -0.009 0.000 2.393 159 G HA2 0.187 4.147 3.960 0.000 0.000 0.264 159 G HA3 0.187 4.147 3.960 0.000 0.000 0.264 159 G C 0.238 175.197 174.900 0.098 0.000 1.221 159 G CA -0.807 44.318 45.100 0.041 0.000 0.912 159 G HN 0.420 nan 8.290 nan 0.000 0.483 160 L N 0.419 121.694 121.223 0.085 0.000 2.079 160 L HA -0.021 4.319 4.340 0.000 0.000 0.210 160 L C 0.994 177.929 176.870 0.108 0.000 1.081 160 L CA 0.942 55.835 54.840 0.089 0.000 0.752 160 L CB -0.395 41.703 42.059 0.065 0.000 0.896 160 L HN 0.291 nan 8.230 nan 0.000 0.433 161 Q N 0.825 120.695 119.800 0.117 0.000 2.369 161 Q HA 0.050 4.390 4.340 0.000 0.000 0.247 161 Q C 1.402 177.527 176.000 0.209 0.000 1.083 161 Q CA 0.378 56.258 55.803 0.129 0.000 0.905 161 Q CB 1.022 29.825 28.738 0.109 0.000 1.305 161 Q HN 0.338 nan 8.270 nan 0.000 0.465 162 S N 1.039 116.864 115.700 0.208 0.000 2.419 162 S HA -0.082 4.388 4.470 0.000 0.000 0.235 162 S C 0.711 175.566 174.600 0.426 0.000 1.019 162 S CA 0.611 58.998 58.200 0.311 0.000 0.982 162 S CB 0.221 63.567 63.200 0.243 0.000 0.789 162 S HN 0.382 nan 8.310 nan 0.000 0.490 163 S N -0.416 115.426 115.700 0.238 0.000 2.566 163 S HA 0.686 5.156 4.470 0.000 0.000 0.298 163 S C -0.831 173.649 174.600 -0.201 0.000 1.083 163 S CA -0.822 57.417 58.200 0.066 0.000 0.978 163 S CB 1.693 64.891 63.200 -0.004 0.000 1.073 163 S HN 0.506 nan 8.310 nan 0.000 0.491 164 C N 2.106 121.039 119.300 -0.612 0.000 2.547 164 C HA 0.770 5.230 4.460 0.000 0.000 0.313 164 C C -0.341 174.445 174.990 -0.340 0.000 1.191 164 C CA -0.133 58.507 59.018 -0.631 0.000 1.474 164 C CB 0.748 27.710 27.740 -1.297 0.000 2.081 164 C HN 0.912 nan 8.230 nan 0.000 0.476 165 T N 6.290 120.738 114.554 -0.176 0.000 2.779 165 T HA 0.428 4.778 4.350 0.000 0.000 0.280 165 T C -0.447 174.252 174.700 -0.001 0.000 0.987 165 T CA -0.158 61.889 62.100 -0.088 0.000 0.966 165 T CB 1.192 70.012 68.868 -0.080 0.000 0.933 165 T HN 0.778 nan 8.240 nan 0.000 0.442 166 M N 4.372 124.018 119.600 0.077 0.000 2.149 166 M HA 0.496 4.976 4.480 0.000 0.000 0.342 166 M C -1.238 175.142 176.300 0.134 0.000 1.068 166 M CA -0.749 54.629 55.300 0.130 0.000 0.991 166 M CB 0.768 33.494 32.600 0.209 0.000 1.596 166 M HN 0.302 nan 8.290 nan 0.000 0.439 167 V N 5.804 125.779 119.914 0.101 0.000 2.461 167 V HA 0.213 4.333 4.120 0.000 0.000 0.275 167 V C -0.119 176.033 176.094 0.096 0.000 1.047 167 V CA -0.668 61.689 62.300 0.096 0.000 0.955 167 V CB 1.242 33.107 31.823 0.071 0.000 0.988 167 V HN 0.637 nan 8.190 nan 0.000 0.471 168 V N 8.564 128.519 119.914 0.069 0.000 2.322 168 V HA 0.222 4.342 4.120 0.000 0.000 0.258 168 V C -2.000 174.083 176.094 -0.017 0.000 1.074 168 V CA -1.590 60.633 62.300 -0.128 0.000 0.909 168 V CB 0.743 32.408 31.823 -0.263 0.000 1.090 168 V HN 0.767 nan 8.190 nan 0.000 0.486 169 P HA -0.059 nan 4.420 nan 0.000 0.271 169 P C 0.072 177.495 177.300 0.205 0.000 1.216 169 P CA -0.387 62.803 63.100 0.150 0.000 0.776 169 P CB 0.562 32.350 31.700 0.147 0.000 0.881 170 W N 6.057 127.389 121.300 0.053 0.000 2.812 170 W HA 0.134 4.794 4.660 0.000 0.000 0.376 170 W C -1.340 175.191 176.519 0.019 0.000 1.309 170 W CA 0.099 57.459 57.345 0.025 0.000 1.479 170 W CB -0.275 29.164 29.460 -0.035 0.000 1.595 170 W HN 0.272 nan 8.180 nan 0.000 0.508 171 I N 6.456 126.820 120.570 -0.343 0.000 2.405 171 I HA 0.131 4.301 4.170 0.000 0.000 0.280 171 I C 0.038 175.771 176.117 -0.641 0.000 1.027 171 I CA -0.120 60.957 61.300 -0.371 0.000 1.161 171 I CB 1.353 39.313 38.000 -0.066 0.000 1.300 171 I HN 0.153 nan 8.210 nan 0.000 0.463 172 S N 3.757 118.950 115.700 -0.846 0.000 2.579 172 S HA 0.356 4.826 4.470 0.000 0.000 0.272 172 S C 0.493 174.829 174.600 -0.440 0.000 1.141 172 S CA -0.745 56.991 58.200 -0.774 0.000 0.843 172 S CB 1.387 63.790 63.200 -1.328 0.000 1.122 172 S HN 0.668 nan 8.310 nan 0.000 0.468 173 N N 1.774 120.272 118.700 -0.338 0.000 2.173 173 N HA -0.045 4.695 4.740 0.000 0.000 0.184 173 N C 0.927 176.347 175.510 -0.150 0.000 1.025 173 N CA 1.729 54.644 53.050 -0.225 0.000 0.852 173 N CB -1.547 36.789 38.487 -0.250 0.000 0.998 173 N HN 0.574 nan 8.380 nan 0.000 0.427 174 V N -0.963 118.859 119.914 -0.154 0.000 2.834 174 V HA 0.314 4.434 4.120 0.000 0.000 0.301 174 V C 1.815 177.943 176.094 0.056 0.000 1.066 174 V CA -0.001 62.281 62.300 -0.030 0.000 1.052 174 V CB 0.692 32.515 31.823 -0.000 0.000 1.021 174 V HN 0.452 nan 8.190 nan 0.000 0.480 175 T N -0.458 114.161 114.554 0.108 0.000 2.867 175 T HA 0.026 4.376 4.350 0.000 0.000 0.268 175 T C 0.294 175.037 174.700 0.072 0.000 1.057 175 T CA 1.121 63.309 62.100 0.148 0.000 1.136 175 T CB -0.432 68.513 68.868 0.129 0.000 0.874 175 T HN 0.682 nan 8.240 nan 0.000 0.466 176 Y N 0.860 121.150 120.300 -0.016 0.000 2.386 176 Y HA 0.567 5.117 4.550 0.000 0.000 0.334 176 Y C 0.320 176.109 175.900 -0.185 0.000 1.002 176 Y CA -1.380 56.632 58.100 -0.146 0.000 1.068 176 Y CB 1.718 40.069 38.460 -0.182 0.000 1.203 176 Y HN -0.072 nan 8.280 nan 0.000 0.443 177 R N 1.881 122.267 120.500 -0.191 0.000 2.543 177 R HA 0.350 4.690 4.340 0.000 0.000 0.268 177 R C -0.572 175.708 176.300 -0.033 0.000 1.067 177 R CA -0.823 55.131 56.100 -0.244 0.000 1.142 177 R CB 0.817 30.791 30.300 -0.543 0.000 1.110 177 R HN 0.654 nan 8.270 nan 0.000 0.549 178 Q N -0.045 119.835 119.800 0.133 0.000 2.299 178 Q HA 0.059 4.399 4.340 0.000 0.000 0.246 178 Q C 0.990 177.256 176.000 0.444 0.000 0.935 178 Q CA -0.063 55.918 55.803 0.296 0.000 0.887 178 Q CB 1.339 30.208 28.738 0.218 0.000 1.223 178 Q HN 0.729 nan 8.270 nan 0.000 0.439 179 T N -2.930 111.892 114.554 0.447 0.000 2.985 179 T HA -0.062 4.288 4.350 0.000 0.000 0.266 179 T C 0.970 175.851 174.700 0.302 0.000 1.076 179 T CA 0.663 63.017 62.100 0.423 0.000 1.135 179 T CB -0.325 68.738 68.868 0.325 0.000 0.890 179 T HN 0.699 nan 8.240 nan 0.000 0.480 180 T N 1.222 115.903 114.554 0.211 0.000 2.860 180 T HA 0.314 4.664 4.350 0.000 0.000 0.299 180 T C -0.060 174.571 174.700 -0.115 0.000 1.045 180 T CA -0.858 61.283 62.100 0.069 0.000 1.071 180 T CB 0.616 69.490 68.868 0.009 0.000 0.985 180 T HN 0.166 nan 8.240 nan 0.000 0.537 181 Q N 0.982 120.401 119.800 -0.635 0.000 2.289 181 Q HA 0.330 4.670 4.340 0.000 0.000 0.273 181 Q C -1.065 174.774 176.000 -0.267 0.000 1.029 181 Q CA 0.401 55.814 55.803 -0.650 0.000 0.896 181 Q CB 0.283 28.216 28.738 -1.342 0.000 1.182 181 Q HN 0.871 nan 8.270 nan 0.000 0.385 182 D N 1.392 121.734 120.400 -0.096 0.000 2.688 182 D HA 0.222 4.862 4.640 0.000 0.000 0.210 182 D C -0.115 176.212 176.300 0.044 0.000 1.333 182 D CA -0.174 53.821 54.000 -0.008 0.000 0.920 182 D CB 0.953 41.776 40.800 0.040 0.000 1.554 182 D HN 0.435 nan 8.370 nan 0.000 0.579 183 S N 2.306 118.036 115.700 0.050 0.000 2.387 183 S HA -0.186 4.284 4.470 0.000 0.000 0.230 183 S C 1.612 176.249 174.600 0.063 0.000 1.035 183 S CA 0.806 59.039 58.200 0.055 0.000 1.014 183 S CB -0.326 62.911 63.200 0.062 0.000 0.836 183 S HN 0.634 nan 8.310 nan 0.000 0.466 184 F N 2.714 122.653 119.950 -0.018 0.000 2.161 184 F HA -0.143 4.384 4.527 0.000 0.000 0.300 184 F C 2.165 177.943 175.800 -0.038 0.000 1.089 184 F CA 1.600 59.584 58.000 -0.026 0.000 1.282 184 F CB -0.310 38.675 39.000 -0.025 0.000 1.010 184 F HN 0.264 nan 8.300 nan 0.000 0.485 185 T N -1.353 113.246 114.554 0.075 0.000 3.258 185 T HA 0.167 4.517 4.350 0.000 0.000 0.263 185 T C 0.149 174.834 174.700 -0.025 0.000 0.983 185 T CA -0.591 61.499 62.100 -0.016 0.000 0.907 185 T CB -0.932 67.985 68.868 0.083 0.000 1.096 185 T HN 0.472 nan 8.240 nan 0.000 0.556 186 E N 0.230 120.403 120.200 -0.045 0.000 2.404 186 E HA 0.389 4.739 4.350 0.000 0.000 0.261 186 E C 0.870 177.449 176.600 -0.034 0.000 1.074 186 E CA -0.437 55.953 56.400 -0.017 0.000 0.917 186 E CB 0.616 30.290 29.700 -0.044 0.000 0.965 186 E HN 0.230 nan 8.360 nan 0.000 0.433 187 G N 1.299 110.123 108.800 0.040 0.000 3.044 187 G HA2 0.462 4.422 3.960 0.000 0.000 0.223 187 G HA3 0.462 4.422 3.960 0.000 0.000 0.223 187 G C 0.655 175.598 174.900 0.072 0.000 1.123 187 G CA 0.228 45.391 45.100 0.104 0.000 0.765 187 G HN 1.014 nan 8.290 nan 0.000 0.546 188 G N -0.797 107.880 108.800 -0.206 0.000 2.466 188 G HA2 0.028 3.988 3.960 0.000 0.000 0.316 188 G HA3 0.028 3.988 3.960 0.000 0.000 0.316 188 G C -1.118 173.428 174.900 -0.590 0.000 1.270 188 G CA -0.799 44.022 45.100 -0.465 0.000 0.982 188 G HN 0.427 nan 8.290 nan 0.000 0.506 189 Y N -0.937 119.435 120.300 0.120 0.000 2.462 189 Y HA 0.761 5.311 4.550 0.000 0.000 0.346 189 Y C 0.644 176.632 175.900 0.148 0.000 0.976 189 Y CA -0.987 57.181 58.100 0.113 0.000 1.044 189 Y CB 1.875 40.363 38.460 0.046 0.000 1.230 189 Y HN 0.572 nan 8.280 nan 0.000 0.455 190 I N 3.084 123.796 120.570 0.237 0.000 2.404 190 I HA 0.569 4.739 4.170 0.000 0.000 0.293 190 I C -0.566 175.585 176.117 0.057 0.000 0.992 190 I CA -0.375 60.990 61.300 0.108 0.000 1.149 190 I CB 1.590 39.523 38.000 -0.112 0.000 1.315 190 I HN 0.731 nan 8.210 nan 0.000 0.446 191 S N 6.547 122.274 115.700 0.045 0.000 2.564 191 S HA 0.745 5.215 4.470 0.000 0.000 0.274 191 S C -0.820 173.714 174.600 -0.110 0.000 1.124 191 S CA -0.910 57.260 58.200 -0.050 0.000 0.869 191 S CB 2.363 65.584 63.200 0.036 0.000 1.105 191 S HN 0.626 nan 8.310 nan 0.000 0.472 192 M N 2.349 121.740 119.600 -0.348 0.000 2.395 192 M HA 0.709 5.189 4.480 0.000 0.000 0.307 192 M C -2.278 173.659 176.300 -0.605 0.000 1.091 192 M CA -0.591 54.504 55.300 -0.342 0.000 0.919 192 M CB 1.298 33.669 32.600 -0.381 0.000 1.662 192 M HN 0.832 nan 8.290 nan 0.000 0.440 193 F N 1.728 121.582 119.950 -0.161 0.000 2.613 193 F HA 0.475 5.002 4.527 0.000 0.000 0.314 193 F C -1.168 174.524 175.800 -0.181 0.000 1.075 193 F CA -0.580 57.330 58.000 -0.149 0.000 0.945 193 F CB 1.511 40.477 39.000 -0.056 0.000 1.310 193 F HN 0.362 nan 8.300 nan 0.000 0.467 194 Y N 1.466 121.872 120.300 0.177 0.000 2.436 194 Y HA 0.146 4.696 4.550 0.000 0.000 0.336 194 Y C 1.282 177.221 175.900 0.065 0.000 1.049 194 Y CA 0.033 58.176 58.100 0.072 0.000 1.294 194 Y CB 0.994 39.476 38.460 0.037 0.000 1.179 194 Y HN 0.577 nan 8.280 nan 0.000 0.520 195 Q N 1.973 121.881 119.800 0.180 0.000 2.137 195 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 195 Q C 1.155 177.202 176.000 0.078 0.000 0.960 195 Q CA 1.975 57.842 55.803 0.105 0.000 0.847 195 Q CB 0.254 29.040 28.738 0.081 0.000 0.915 195 Q HN 0.891 nan 8.270 nan 0.000 0.448 196 T N -2.623 111.975 114.554 0.075 0.000 2.206 196 T HA 0.489 4.839 4.350 0.000 0.000 0.168 196 T C -0.133 174.570 174.700 0.005 0.000 0.753 196 T CA -0.163 61.952 62.100 0.025 0.000 1.041 196 T CB 0.332 69.196 68.868 -0.005 0.000 2.919 196 T HN 0.363 nan 8.240 nan 0.000 0.392 197 R N -0.706 119.764 120.500 -0.050 0.000 2.741 197 R HA 0.579 4.919 4.340 0.000 0.000 0.274 197 R C -1.608 174.610 176.300 -0.136 0.000 1.029 197 R CA -1.075 54.917 56.100 -0.180 0.000 0.880 197 R CB 0.466 30.625 30.300 -0.235 0.000 1.264 197 R HN 0.319 nan 8.270 nan 0.000 0.465 198 I N 2.239 122.701 120.570 -0.181 0.000 2.471 198 I HA 0.197 4.367 4.170 0.000 0.000 0.286 198 I C -0.137 175.939 176.117 -0.069 0.000 1.079 198 I CA -0.436 60.819 61.300 -0.075 0.000 1.398 198 I CB 1.021 39.028 38.000 0.012 0.000 1.403 198 I HN 0.357 nan 8.210 nan 0.000 0.530 199 V N 7.591 127.476 119.914 -0.049 0.000 2.409 199 V HA 0.466 4.586 4.120 0.000 0.000 0.291 199 V C 0.138 176.229 176.094 -0.005 0.000 1.020 199 V CA -0.721 61.559 62.300 -0.034 0.000 0.848 199 V CB 2.002 33.802 31.823 -0.040 0.000 0.990 199 V HN 0.566 nan 8.190 nan 0.000 0.430 200 V N 3.594 123.510 119.914 0.004 0.000 2.994 200 V HA 0.831 4.951 4.120 0.000 0.000 0.318 200 V C -2.338 173.761 176.094 0.008 0.000 1.085 200 V CA -1.925 60.385 62.300 0.018 0.000 0.998 200 V CB 1.518 33.358 31.823 0.029 0.000 1.063 200 V HN 0.693 nan 8.190 nan 0.000 0.447 201 P HA 0.518 nan 4.420 nan 0.000 0.297 201 P C -0.336 176.968 177.300 0.007 0.000 1.307 201 P CA -0.859 62.246 63.100 0.007 0.000 0.773 201 P CB 0.545 32.251 31.700 0.009 0.000 1.265 202 L N -0.618 120.608 121.223 0.004 0.000 2.474 202 L HA 0.030 4.370 4.340 0.000 0.000 0.259 202 L C 0.997 177.871 176.870 0.006 0.000 1.232 202 L CA 0.105 54.947 54.840 0.004 0.000 0.821 202 L CB -0.512 41.549 42.059 0.002 0.000 1.108 202 L HN 0.499 nan 8.230 nan 0.000 0.495 203 S N -1.268 114.436 115.700 0.006 0.000 3.358 203 S HA -0.176 4.294 4.470 0.000 0.000 0.309 203 S C 0.152 174.758 174.600 0.009 0.000 1.247 203 S CA 1.242 59.446 58.200 0.006 0.000 0.961 203 S CB -1.552 61.651 63.200 0.006 0.000 1.074 203 S HN 0.834 nan 8.310 nan 0.000 0.625 204 T N 2.764 117.324 114.554 0.011 0.000 2.829 204 T HA 0.547 4.897 4.350 0.000 0.000 0.280 204 T C -2.703 172.005 174.700 0.013 0.000 0.999 204 T CA -1.402 60.707 62.100 0.015 0.000 0.983 204 T CB 1.701 70.581 68.868 0.021 0.000 0.968 204 T HN -0.122 nan 8.240 nan 0.000 0.446 205 P HA 0.199 nan 4.420 nan 0.000 0.267 205 P C 0.172 177.482 177.300 0.017 0.000 1.209 205 P CA -0.390 62.715 63.100 0.009 0.000 0.763 205 P CB 0.421 32.122 31.700 0.001 0.000 0.816 206 K N 0.189 120.598 120.400 0.014 0.000 2.476 206 K HA 0.257 4.577 4.320 0.000 0.000 0.196 206 K C 0.417 177.031 176.600 0.023 0.000 1.025 206 K CA -0.220 56.078 56.287 0.018 0.000 1.138 206 K CB 0.292 32.796 32.500 0.006 0.000 0.860 206 K HN 0.176 nan 8.250 nan 0.000 0.515 207 S N 1.445 117.158 115.700 0.022 0.000 2.548 207 S HA 0.663 5.133 4.470 0.000 0.000 0.276 207 S C -1.302 173.305 174.600 0.011 0.000 1.129 207 S CA -0.886 57.329 58.200 0.026 0.000 0.931 207 S CB 1.029 64.240 63.200 0.018 0.000 1.068 207 S HN 0.339 nan 8.310 nan 0.000 0.480 208 M N 1.418 121.024 119.600 0.011 0.000 2.773 208 M HA 0.621 5.101 4.480 0.000 0.000 0.270 208 M C -1.344 174.931 176.300 -0.043 0.000 1.238 208 M CA -0.603 54.665 55.300 -0.053 0.000 0.832 208 M CB 0.698 33.202 32.600 -0.159 0.000 1.672 208 M HN 0.350 nan 8.290 nan 0.000 0.480 209 S N 1.552 117.205 115.700 -0.079 0.000 2.578 209 S HA 0.764 5.234 4.470 0.000 0.000 0.283 209 S C -0.457 174.138 174.600 -0.009 0.000 1.195 209 S CA -0.761 57.425 58.200 -0.022 0.000 1.050 209 S CB 1.129 64.326 63.200 -0.003 0.000 1.012 209 S HN 0.715 nan 8.310 nan 0.000 0.511 210 M N 4.100 123.756 119.600 0.094 0.000 2.243 210 M HA 0.505 4.985 4.480 0.000 0.000 0.324 210 M C -1.856 174.563 176.300 0.199 0.000 1.031 210 M CA -0.623 54.803 55.300 0.210 0.000 0.949 210 M CB 0.554 33.323 32.600 0.283 0.000 1.615 210 M HN 0.537 nan 8.290 nan 0.000 0.430 211 L N 3.619 124.976 121.223 0.223 0.000 2.344 211 L HA 0.867 5.207 4.340 0.000 0.000 0.272 211 L C 0.340 177.279 176.870 0.115 0.000 1.035 211 L CA -0.874 54.026 54.840 0.101 0.000 0.807 211 L CB 1.805 43.886 42.059 0.037 0.000 1.237 211 L HN 0.848 nan 8.230 nan 0.000 0.442 212 G N 1.022 109.739 108.800 -0.138 0.000 2.524 212 G HA2 0.740 4.700 3.960 0.000 0.000 0.310 212 G HA3 0.740 4.700 3.960 0.000 0.000 0.310 212 G C -1.593 172.944 174.900 -0.606 0.000 1.279 212 G CA -0.272 44.737 45.100 -0.153 0.000 0.974 212 G HN 0.265 nan 8.290 nan 0.000 0.484 213 F N 0.276 120.052 119.950 -0.290 0.000 2.565 213 F HA 0.683 5.210 4.527 0.000 0.000 0.313 213 F C -0.088 175.461 175.800 -0.419 0.000 1.091 213 F CA -1.022 56.813 58.000 -0.274 0.000 0.915 213 F CB 2.725 41.580 39.000 -0.241 0.000 1.208 213 F HN 0.410 nan 8.300 nan 0.000 0.453 214 V N 2.319 122.080 119.914 -0.254 0.000 2.789 214 V HA 0.891 5.011 4.120 0.000 0.000 0.311 214 V C -1.125 174.744 176.094 -0.375 0.000 1.073 214 V CA -0.245 61.729 62.300 -0.543 0.000 0.921 214 V CB 2.118 33.446 31.823 -0.825 0.000 1.009 214 V HN 0.932 nan 8.190 nan 0.000 0.426 215 S N 4.437 119.886 115.700 -0.419 0.000 2.588 215 S HA 0.896 5.366 4.470 0.000 0.000 0.269 215 S C -0.650 173.722 174.600 -0.380 0.000 1.157 215 S CA -0.284 57.709 58.200 -0.344 0.000 0.824 215 S CB 1.553 64.607 63.200 -0.242 0.000 1.126 215 S HN 1.785 nan 8.310 nan 0.000 0.464 216 A N 0.587 123.161 122.820 -0.411 0.000 2.309 216 A HA 0.646 4.966 4.320 0.000 0.000 0.298 216 A C 0.361 177.836 177.584 -0.182 0.000 1.165 216 A CA -0.647 51.121 52.037 -0.448 0.000 0.821 216 A CB -0.347 18.148 19.000 -0.842 0.000 1.102 216 A HN 1.031 nan 8.150 nan 0.000 0.500 217 C N 1.368 120.642 119.300 -0.043 0.000 2.700 217 C HA 0.083 4.543 4.460 0.000 0.000 0.397 217 C C 2.216 177.229 174.990 0.038 0.000 1.301 217 C CA 0.177 59.201 59.018 0.010 0.000 2.219 217 C CB -0.281 27.492 27.740 0.056 0.000 2.699 217 C HN 1.060 nan 8.230 nan 0.000 0.669 218 N N 0.934 119.643 118.700 0.015 0.000 2.586 218 N HA -0.189 4.551 4.740 0.000 0.000 0.191 218 N C 0.525 176.048 175.510 0.022 0.000 1.085 218 N CA 1.241 54.300 53.050 0.015 0.000 0.921 218 N CB -0.324 38.162 38.487 -0.002 0.000 0.954 218 N HN 0.847 nan 8.380 nan 0.000 0.448 219 D N -0.533 119.886 120.400 0.032 0.000 2.339 219 D HA -0.052 4.588 4.640 0.000 0.000 0.217 219 D C -0.104 176.167 176.300 -0.049 0.000 1.050 219 D CA -0.465 53.520 54.000 -0.025 0.000 0.856 219 D CB -0.559 40.212 40.800 -0.049 0.000 0.922 219 D HN 0.212 nan 8.370 nan 0.000 0.518 220 F N 2.308 122.189 119.950 -0.114 0.000 2.484 220 F HA 0.315 4.842 4.527 0.000 0.000 0.360 220 F C 0.527 176.261 175.800 -0.111 0.000 1.101 220 F CA 0.055 57.986 58.000 -0.115 0.000 1.251 220 F CB 0.802 39.766 39.000 -0.060 0.000 1.132 220 F HN -0.064 nan 8.300 nan 0.000 0.570 221 S N 4.410 119.976 115.700 -0.223 0.000 2.556 221 S HA 0.824 5.294 4.470 0.000 0.000 0.271 221 S C -1.032 173.579 174.600 0.018 0.000 1.135 221 S CA -0.760 57.405 58.200 -0.058 0.000 0.858 221 S CB 1.400 64.563 63.200 -0.062 0.000 1.114 221 S HN 0.817 nan 8.310 nan 0.000 0.468 222 V N -0.787 119.158 119.914 0.052 0.000 2.962 222 V HA 0.980 5.100 4.120 0.000 0.000 0.313 222 V C -0.601 175.445 176.094 -0.081 0.000 1.099 222 V CA -1.117 61.207 62.300 0.039 0.000 0.971 222 V CB 1.500 33.184 31.823 -0.232 0.000 1.028 222 V HN 1.400 nan 8.190 nan 0.000 0.430 223 R N 2.599 123.096 120.500 -0.004 0.000 2.795 223 R HA 0.770 5.110 4.340 0.000 0.000 0.268 223 R C -0.726 175.621 176.300 0.078 0.000 1.041 223 R CA -1.077 55.019 56.100 -0.007 0.000 0.927 223 R CB 1.506 31.653 30.300 -0.254 0.000 1.235 223 R HN 1.036 nan 8.270 nan 0.000 0.463 224 L N 1.459 122.690 121.223 0.013 0.000 3.521 224 L HA -0.178 4.162 4.340 0.000 0.000 0.653 224 L C -0.769 176.077 176.870 -0.040 0.000 1.077 224 L CA -0.134 54.659 54.840 -0.079 0.000 1.144 224 L CB -0.301 41.565 42.059 -0.322 0.000 1.447 224 L HN 0.667 nan 8.230 nan 0.000 0.811 225 L N 5.404 126.575 121.223 -0.086 0.000 2.540 225 L HA 0.229 4.569 4.340 0.000 0.000 0.276 225 L C 0.732 177.464 176.870 -0.230 0.000 1.212 225 L CA 1.081 55.691 54.840 -0.383 0.000 0.893 225 L CB 0.418 42.280 42.059 -0.327 0.000 1.138 225 L HN 0.595 nan 8.230 nan 0.000 0.491 226 R N 2.279 122.644 120.500 -0.225 0.000 2.817 226 R HA 0.546 4.886 4.340 0.000 0.000 0.268 226 R C -1.294 174.976 176.300 -0.049 0.000 1.027 226 R CA -1.040 54.995 56.100 -0.108 0.000 0.928 226 R CB 0.811 31.062 30.300 -0.081 0.000 1.228 226 R HN 0.423 nan 8.270 nan 0.000 0.469 227 D N 0.988 121.368 120.400 -0.033 0.000 2.304 227 D HA 0.091 4.731 4.640 0.000 0.000 0.250 227 D C -0.551 175.673 176.300 -0.127 0.000 1.107 227 D CA 0.317 54.306 54.000 -0.019 0.000 0.885 227 D CB 1.928 42.727 40.800 -0.003 0.000 1.192 227 D HN 0.405 nan 8.370 nan 0.000 0.436 228 T N 0.030 114.403 114.554 -0.301 0.000 2.897 228 T HA 0.103 4.453 4.350 0.000 0.000 0.294 228 T C 1.560 176.167 174.700 -0.155 0.000 1.004 228 T CA -0.406 61.447 62.100 -0.412 0.000 1.106 228 T CB 0.636 68.983 68.868 -0.869 0.000 0.949 228 T HN 0.422 nan 8.240 nan 0.000 0.520 229 T N 1.288 115.812 114.554 -0.049 0.000 3.113 229 T HA -0.016 4.334 4.350 0.000 0.000 0.263 229 T C 1.235 176.025 174.700 0.151 0.000 1.143 229 T CA 0.865 63.009 62.100 0.073 0.000 1.090 229 T CB -0.479 68.462 68.868 0.121 0.000 0.922 229 T HN 0.842 nan 8.240 nan 0.000 0.521 230 H N -0.198 118.811 119.070 -0.101 0.000 2.547 230 H HA 0.497 5.053 4.556 0.000 0.000 0.274 230 H C -0.275 175.050 175.328 -0.005 0.000 1.024 230 H CA -0.386 55.637 56.048 -0.041 0.000 1.155 230 H CB 0.107 29.830 29.762 -0.066 0.000 1.344 230 H HN 0.307 nan 8.280 nan 0.000 0.598 231 I N 0.430 121.053 120.570 0.089 0.000 2.908 231 I HA 0.237 4.407 4.170 0.000 0.000 0.300 231 I C -1.229 174.916 176.117 0.046 0.000 1.385 231 I CA -0.431 60.909 61.300 0.068 0.000 1.004 231 I CB 2.030 40.080 38.000 0.082 0.000 1.309 231 I HN 0.037 nan 8.210 nan 0.000 0.449 232 S N 4.891 120.614 115.700 0.038 0.000 2.611 232 S HA 0.751 5.221 4.470 0.000 0.000 0.268 232 S C -1.812 172.803 174.600 0.025 0.000 1.156 232 S CA -0.892 57.326 58.200 0.029 0.000 0.817 232 S CB 1.772 64.986 63.200 0.023 0.000 1.122 232 S HN 0.852 nan 8.310 nan 0.000 0.466 233 Q N 0.616 120.429 119.800 0.021 0.000 2.331 233 Q HA 0.718 5.058 4.340 0.000 0.000 0.272 233 Q C -1.161 174.848 176.000 0.014 0.000 1.062 233 Q CA -0.738 55.076 55.803 0.018 0.000 0.806 233 Q CB 1.952 30.701 28.738 0.019 0.000 1.312 233 Q HN 0.581 nan 8.270 nan 0.000 0.431 234 S N 1.299 117.006 115.700 0.012 0.000 2.600 234 S HA 0.520 4.990 4.470 0.000 0.000 0.265 234 S C 0.443 175.049 174.600 0.010 0.000 1.325 234 S CA -0.028 58.178 58.200 0.010 0.000 1.002 234 S CB 0.899 64.103 63.200 0.008 0.000 0.921 234 S HN 0.805 nan 8.310 nan 0.000 0.554 235 A N 0.000 122.825 122.820 0.009 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.042 52.037 0.008 0.000 0.836 235 A CB 0.000 19.004 19.000 0.007 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486