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 1r3l_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL SCKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYCARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 1 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 1 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 2 V N 2.790 122.700 119.914 -0.007 0.000 2.493 2 V HA -0.064 4.056 4.120 0.000 0.000 0.292 2 V C 1.455 177.545 176.094 -0.006 0.000 1.016 2 V CA 0.773 63.074 62.300 0.002 0.000 1.097 2 V CB 0.205 32.030 31.823 0.004 0.000 0.947 2 V HN 0.700 nan 8.190 nan 0.000 0.479 3 Q N 3.412 123.213 119.800 0.002 0.000 2.302 3 Q HA 0.127 4.467 4.340 0.000 0.000 0.202 3 Q C -0.492 175.495 176.000 -0.021 0.000 0.936 3 Q CA 0.493 56.290 55.803 -0.010 0.000 0.886 3 Q CB 0.333 29.075 28.738 0.007 0.000 0.986 3 Q HN 0.459 nan 8.270 nan 0.000 0.487 4 L N 1.217 122.432 121.223 -0.013 0.000 2.376 4 L HA 0.298 4.638 4.340 0.000 0.000 0.275 4 L C -0.930 175.929 176.870 -0.019 0.000 0.987 4 L CA -0.069 54.749 54.840 -0.036 0.000 0.828 4 L CB 2.012 44.038 42.059 -0.056 0.000 1.249 4 L HN -0.046 nan 8.230 nan 0.000 0.409 5 Q N 3.829 123.611 119.800 -0.030 0.000 2.368 5 Q HA 0.547 4.887 4.340 0.000 0.000 0.263 5 Q C -1.041 174.954 176.000 -0.009 0.000 1.009 5 Q CA -0.446 55.349 55.803 -0.014 0.000 0.818 5 Q CB 2.132 30.859 28.738 -0.017 0.000 1.239 5 Q HN 0.522 nan 8.270 nan 0.000 0.464 6 Q N 2.225 122.032 119.800 0.010 0.000 2.345 6 Q HA 0.514 4.854 4.340 0.000 0.000 0.268 6 Q C -2.396 173.617 176.000 0.023 0.000 1.054 6 Q CA -2.229 53.593 55.803 0.031 0.000 0.835 6 Q CB 1.577 30.348 28.738 0.055 0.000 1.339 6 Q HN 0.349 nan 8.270 nan 0.000 0.447 7 P HA 0.035 nan 4.420 nan 0.000 0.271 7 P C 0.571 177.866 177.300 -0.008 0.000 1.216 7 P CA 0.033 63.136 63.100 0.005 0.000 0.771 7 P CB 0.736 32.443 31.700 0.010 0.000 0.864 8 G N 1.983 110.764 108.800 -0.031 0.000 2.450 8 G HA2 0.110 4.070 3.960 0.000 0.000 0.220 8 G HA3 0.110 4.070 3.960 0.000 0.000 0.220 8 G C 0.408 175.271 174.900 -0.062 0.000 1.130 8 G CA 1.011 46.081 45.100 -0.050 0.000 0.760 8 G HN 0.817 nan 8.290 nan 0.000 0.557 9 A N -1.662 121.117 122.820 -0.067 0.000 2.586 9 A HA 0.704 5.024 4.320 0.000 0.000 0.290 9 A C -1.719 175.830 177.584 -0.059 0.000 1.086 9 A CA -0.662 51.331 52.037 -0.072 0.000 0.665 9 A CB 1.374 20.301 19.000 -0.122 0.000 1.279 9 A HN 0.005 nan 8.150 nan 0.000 0.423 10 E N 0.064 120.234 120.200 -0.050 0.000 2.311 10 E HA 0.417 4.767 4.350 0.000 0.000 0.281 10 E C -1.969 174.612 176.600 -0.031 0.000 0.905 10 E CA -0.543 55.835 56.400 -0.037 0.000 0.778 10 E CB 2.136 31.818 29.700 -0.031 0.000 1.240 10 E HN 0.583 nan 8.360 nan 0.000 0.410 11 L N 2.561 123.774 121.223 -0.017 0.000 2.309 11 L HA 0.597 4.937 4.340 0.000 0.000 0.282 11 L C -1.170 175.717 176.870 0.028 0.000 1.036 11 L CA -0.636 54.211 54.840 0.012 0.000 0.806 11 L CB 1.621 43.709 42.059 0.048 0.000 1.220 11 L HN 0.322 nan 8.230 nan 0.000 0.429 12 V N 4.337 124.276 119.914 0.042 0.000 2.808 12 V HA 0.446 4.566 4.120 0.000 0.000 0.308 12 V C -0.430 175.695 176.094 0.051 0.000 1.099 12 V CA -1.078 61.241 62.300 0.032 0.000 0.920 12 V CB 2.054 33.881 31.823 0.006 0.000 1.014 12 V HN 0.673 nan 8.190 nan 0.000 0.425 13 K N 4.854 125.279 120.400 0.041 0.000 2.218 13 K HA 0.371 4.691 4.320 0.000 0.000 0.276 13 K C -2.472 174.146 176.600 0.030 0.000 1.022 13 K CA -1.523 54.790 56.287 0.043 0.000 0.946 13 K CB 0.839 33.359 32.500 0.032 0.000 1.000 13 K HN 0.410 nan 8.250 nan 0.000 0.468 14 P HA -0.128 nan 4.420 nan 0.000 0.262 14 P C 0.618 177.925 177.300 0.013 0.000 1.182 14 P CA 0.872 63.987 63.100 0.025 0.000 0.761 14 P CB 0.701 32.417 31.700 0.027 0.000 0.795 15 G N 1.850 110.653 108.800 0.006 0.000 2.317 15 G HA2 -0.220 3.740 3.960 0.000 0.000 0.227 15 G HA3 -0.220 3.740 3.960 0.000 0.000 0.227 15 G C 0.494 175.388 174.900 -0.010 0.000 1.042 15 G CA 0.228 45.327 45.100 -0.002 0.000 0.623 15 G HN 0.866 nan 8.290 nan 0.000 0.509 16 A N 0.077 122.893 122.820 -0.007 0.000 2.262 16 A HA 0.825 5.146 4.320 0.000 0.000 0.273 16 A C 0.906 178.473 177.584 -0.028 0.000 1.202 16 A CA 1.346 53.374 52.037 -0.015 0.000 0.811 16 A CB 0.469 19.464 19.000 -0.008 0.000 1.159 16 A HN 2.169 nan 8.150 nan 0.000 0.505 17 S N -2.128 113.549 115.700 -0.038 0.000 2.632 17 S HA 0.713 5.183 4.470 0.000 0.000 0.289 17 S C -0.973 173.587 174.600 -0.065 0.000 1.115 17 S CA -0.146 58.019 58.200 -0.059 0.000 0.889 17 S CB 1.332 64.493 63.200 -0.066 0.000 1.116 17 S HN 2.013 nan 8.310 nan 0.000 0.486 18 V N 0.685 120.544 119.914 -0.092 0.000 3.049 18 V HA 0.732 4.852 4.120 0.000 0.000 0.309 18 V C -1.620 174.401 176.094 -0.121 0.000 1.148 18 V CA -0.774 61.470 62.300 -0.094 0.000 0.990 18 V CB 2.188 33.953 31.823 -0.097 0.000 1.039 18 V HN 1.117 nan 8.190 nan 0.000 0.430 19 K N 5.816 126.162 120.400 -0.089 0.000 2.521 19 K HA 0.573 4.893 4.320 0.000 0.000 0.248 19 K C -1.153 175.429 176.600 -0.031 0.000 0.978 19 K CA -0.580 55.663 56.287 -0.074 0.000 0.947 19 K CB 0.932 33.406 32.500 -0.044 0.000 1.165 19 K HN 0.714 nan 8.250 nan 0.000 0.445 20 L N 2.653 123.804 121.223 -0.120 0.000 2.395 20 L HA 0.332 4.672 4.340 0.000 0.000 0.269 20 L C 0.504 177.391 176.870 0.028 0.000 1.133 20 L CA -0.508 54.290 54.840 -0.070 0.000 0.812 20 L CB 1.346 43.303 42.059 -0.170 0.000 1.125 20 L HN 0.669 nan 8.230 nan 0.000 0.452 21 S N 0.476 116.238 115.700 0.104 0.000 2.638 21 S HA 0.631 5.101 4.470 0.000 0.000 0.302 21 S C -0.752 173.913 174.600 0.108 0.000 1.096 21 S CA -0.828 57.375 58.200 0.005 0.000 0.953 21 S CB 2.038 65.220 63.200 -0.030 0.000 1.107 21 S HN 0.760 nan 8.310 nan 0.000 0.503 22 C N 1.702 120.977 119.300 -0.042 0.000 3.027 22 C HA 0.780 5.240 4.460 0.000 0.000 0.350 22 C C -0.034 174.876 174.990 -0.133 0.000 1.042 22 C CA 0.009 59.002 59.018 -0.042 0.000 1.350 22 C CB -0.455 27.240 27.740 -0.074 0.000 1.809 22 C HN 1.267 nan 8.230 nan 0.000 0.513 23 K N 2.993 123.329 120.400 -0.106 0.000 2.297 23 K HA 0.814 5.134 4.320 0.000 0.000 0.286 23 K C 0.233 176.787 176.600 -0.076 0.000 1.053 23 K CA 0.431 56.660 56.287 -0.095 0.000 0.940 23 K CB 1.137 33.599 32.500 -0.063 0.000 1.019 23 K HN 1.684 nan 8.250 nan 0.000 0.475 24 A N 1.319 124.094 122.820 -0.074 0.000 2.288 24 A HA 0.898 5.218 4.320 0.000 0.000 0.328 24 A C 0.282 177.833 177.584 -0.055 0.000 1.123 24 A CA 0.188 52.187 52.037 -0.064 0.000 0.861 24 A CB 0.897 19.858 19.000 -0.066 0.000 1.272 24 A HN 1.897 nan 8.150 nan 0.000 0.490 25 S N -1.328 114.340 115.700 -0.054 0.000 2.636 25 S HA 0.845 5.316 4.470 0.000 0.000 0.268 25 S C 0.086 174.642 174.600 -0.074 0.000 1.159 25 S CA 0.412 58.575 58.200 -0.062 0.000 0.815 25 S CB 0.626 63.793 63.200 -0.056 0.000 1.130 25 S HN 2.851 nan 8.310 nan 0.000 0.471 26 G N 0.163 108.897 108.800 -0.110 0.000 2.587 26 G HA2 -0.111 3.849 3.960 0.000 0.000 0.212 26 G HA3 -0.111 3.849 3.960 0.000 0.000 0.212 26 G C -0.802 173.999 174.900 -0.165 0.000 1.327 26 G CA -0.472 44.527 45.100 -0.169 0.000 0.898 26 G HN 1.151 nan 8.290 nan 0.000 0.551 27 Y N 1.753 121.978 120.300 -0.125 0.000 2.620 27 Y HA 0.400 4.950 4.550 0.000 0.000 0.330 27 Y C 1.419 177.053 175.900 -0.444 0.000 1.186 27 Y CA 0.751 58.671 58.100 -0.301 0.000 1.467 27 Y CB 0.880 39.212 38.460 -0.213 0.000 1.262 27 Y HN 0.757 nan 8.280 nan 0.000 0.550 28 T N 1.094 115.366 114.554 -0.471 0.000 2.881 28 T HA 0.679 5.029 4.350 0.000 0.000 0.290 28 T C -1.097 173.194 174.700 -0.682 0.000 1.000 28 T CA -0.878 60.970 62.100 -0.421 0.000 0.978 28 T CB 1.006 69.764 68.868 -0.184 0.000 0.997 28 T HN 0.273 nan 8.240 nan 0.000 0.443 29 F N 0.732 120.696 119.950 0.024 0.000 2.556 29 F HA 0.642 5.169 4.527 0.000 0.000 0.314 29 F C 1.790 177.580 175.800 -0.017 0.000 1.106 29 F CA -1.022 56.978 58.000 0.001 0.000 0.911 29 F CB 1.325 40.322 39.000 -0.006 0.000 1.190 29 F HN 0.838 nan 8.300 nan 0.000 0.448 30 T N -1.033 113.607 114.554 0.144 0.000 2.969 30 T HA -0.152 4.198 4.350 0.000 0.000 0.271 30 T C 1.595 176.307 174.700 0.021 0.000 1.127 30 T CA 2.006 64.136 62.100 0.051 0.000 1.102 30 T CB -0.502 68.394 68.868 0.047 0.000 0.855 30 T HN 0.538 nan 8.240 nan 0.000 0.536 31 S N -0.025 115.731 115.700 0.093 0.000 2.575 31 S HA 0.188 4.658 4.470 0.000 0.000 0.215 31 S C -0.120 174.542 174.600 0.103 0.000 0.966 31 S CA -0.498 57.748 58.200 0.077 0.000 0.911 31 S CB 0.107 63.364 63.200 0.095 0.000 0.780 31 S HN 0.425 nan 8.310 nan 0.000 0.514 32 D N 1.494 121.947 120.400 0.088 0.000 2.372 32 D HA 0.341 4.981 4.640 0.000 0.000 0.243 32 D C -0.960 175.324 176.300 -0.027 0.000 1.121 32 D CA 0.177 54.254 54.000 0.129 0.000 0.898 32 D CB 0.450 41.323 40.800 0.122 0.000 1.202 32 D HN 0.403 nan 8.370 nan 0.000 0.428 33 W N 1.209 122.550 121.300 0.069 0.000 2.736 33 W HA 0.426 5.087 4.660 0.000 0.000 0.335 33 W C -0.401 176.137 176.519 0.031 0.000 1.059 33 W CA -0.708 56.655 57.345 0.030 0.000 1.226 33 W CB 1.126 30.607 29.460 0.035 0.000 1.416 33 W HN 0.038 nan 8.180 nan 0.000 0.505 34 I N 4.098 124.743 120.570 0.125 0.000 2.339 34 I HA 0.236 4.406 4.170 0.000 0.000 0.290 34 I C 0.203 176.282 176.117 -0.063 0.000 0.994 34 I CA -0.874 60.435 61.300 0.015 0.000 1.191 34 I CB 0.558 38.536 38.000 -0.036 0.000 1.343 34 I HN 0.450 nan 8.210 nan 0.000 0.458 35 H N 4.380 123.359 119.070 -0.152 0.000 2.567 35 H HA 0.374 4.930 4.556 0.000 0.000 0.345 35 H C -1.337 173.692 175.328 -0.498 0.000 1.169 35 H CA -0.391 55.577 56.048 -0.133 0.000 1.227 35 H CB 2.130 31.830 29.762 -0.104 0.000 1.607 35 H HN 0.467 nan 8.280 nan 0.000 0.534 36 W N 0.881 122.132 121.300 -0.081 0.000 2.739 36 W HA 0.454 5.114 4.660 0.000 0.000 0.331 36 W C -0.978 175.516 176.519 -0.042 0.000 1.049 36 W CA -0.461 56.855 57.345 -0.049 0.000 1.234 36 W CB 1.601 31.038 29.460 -0.038 0.000 1.404 36 W HN 0.141 nan 8.180 nan 0.000 0.477 37 V N 3.141 123.223 119.914 0.281 0.000 2.656 37 V HA 0.465 4.585 4.120 0.000 0.000 0.307 37 V C -0.449 175.845 176.094 0.333 0.000 1.051 37 V CA -1.546 60.942 62.300 0.313 0.000 0.893 37 V CB 1.847 33.908 31.823 0.396 0.000 0.999 37 V HN 0.415 nan 8.190 nan 0.000 0.426 38 K N 3.640 124.163 120.400 0.205 0.000 2.274 38 K HA 0.602 4.922 4.320 0.000 0.000 0.262 38 K C -0.821 175.783 176.600 0.007 0.000 0.961 38 K CA -0.534 55.732 56.287 -0.036 0.000 0.833 38 K CB 1.503 33.960 32.500 -0.071 0.000 1.102 38 K HN 0.773 nan 8.250 nan 0.000 0.436 39 Q N 4.808 124.559 119.800 -0.081 0.000 2.337 39 Q HA 0.256 4.596 4.340 0.000 0.000 0.264 39 Q C -1.199 174.751 176.000 -0.084 0.000 1.007 39 Q CA -0.733 55.079 55.803 0.015 0.000 0.727 39 Q CB 1.125 29.960 28.738 0.162 0.000 1.256 39 Q HN 0.573 nan 8.270 nan 0.000 0.467 40 R N 3.630 124.083 120.500 -0.078 0.000 2.539 40 R HA 0.309 4.649 4.340 0.000 0.000 0.275 40 R C -2.151 174.058 176.300 -0.152 0.000 1.077 40 R CA -1.648 54.348 56.100 -0.174 0.000 1.097 40 R CB 0.213 30.338 30.300 -0.293 0.000 1.018 40 R HN 0.486 nan 8.270 nan 0.000 0.483 41 P HA -0.132 nan 4.420 nan 0.000 0.261 41 P C 0.504 177.779 177.300 -0.042 0.000 1.183 41 P CA 1.014 64.071 63.100 -0.071 0.000 0.761 41 P CB 0.589 32.256 31.700 -0.055 0.000 0.785 42 G N 1.822 110.654 108.800 0.053 0.000 2.234 42 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 42 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 42 G C 0.242 175.310 174.900 0.281 0.000 0.987 42 G CA 0.053 45.238 45.100 0.141 0.000 0.625 42 G HN 0.732 nan 8.290 nan 0.000 0.532 43 H N -0.032 119.052 119.070 0.022 0.000 2.669 43 H HA 0.560 5.116 4.556 0.000 0.000 0.318 43 H C 1.175 176.522 175.328 0.030 0.000 1.429 43 H CA -0.771 55.293 56.048 0.027 0.000 1.460 43 H CB 1.263 31.042 29.762 0.029 0.000 1.784 43 H HN 0.319 nan 8.280 nan 0.000 0.750 44 G N -0.168 108.730 108.800 0.163 0.000 2.583 44 G HA2 0.413 4.373 3.960 0.000 0.000 0.280 44 G HA3 0.413 4.373 3.960 0.000 0.000 0.280 44 G C -0.578 174.399 174.900 0.128 0.000 1.376 44 G CA -0.777 44.386 45.100 0.105 0.000 1.043 44 G HN 0.342 nan 8.290 nan 0.000 0.538 45 L N 0.032 121.327 121.223 0.121 0.000 2.349 45 L HA 0.434 4.774 4.340 0.000 0.000 0.275 45 L C 0.200 177.194 176.870 0.207 0.000 1.115 45 L CA -0.142 54.801 54.840 0.171 0.000 0.820 45 L CB 1.209 43.372 42.059 0.174 0.000 1.135 45 L HN 0.533 nan 8.230 nan 0.000 0.445 46 E N 2.560 122.901 120.200 0.236 0.000 2.244 46 E HA 0.123 4.473 4.350 0.000 0.000 0.260 46 E C -1.506 175.289 176.600 0.324 0.000 0.884 46 E CA -0.780 55.773 56.400 0.256 0.000 0.777 46 E CB 1.198 31.013 29.700 0.192 0.000 1.197 46 E HN 0.489 nan 8.360 nan 0.000 0.416 47 W N 6.552 127.972 121.300 0.199 0.000 2.251 47 W HA 0.153 4.813 4.660 0.000 0.000 0.327 47 W C -0.027 176.629 176.519 0.228 0.000 1.361 47 W CA 0.192 57.671 57.345 0.223 0.000 1.234 47 W CB 0.468 30.063 29.460 0.225 0.000 1.212 47 W HN 0.657 nan 8.180 nan 0.000 0.557 48 I N 4.289 124.605 120.570 -0.424 0.000 2.899 48 I HA 0.416 4.586 4.170 0.000 0.000 0.257 48 I C 1.392 177.039 176.117 -0.784 0.000 1.115 48 I CA 0.610 61.708 61.300 -0.336 0.000 1.451 48 I CB -0.407 37.574 38.000 -0.032 0.000 1.251 48 I HN 0.529 nan 8.210 nan 0.000 0.456 49 G N 0.741 108.799 108.800 -1.238 0.000 2.430 49 G HA2 0.472 4.432 3.960 0.000 0.000 0.300 49 G HA3 0.472 4.432 3.960 0.000 0.000 0.300 49 G C -1.930 172.626 174.900 -0.573 0.000 1.330 49 G CA -0.461 43.954 45.100 -1.141 0.000 0.813 49 G HN 0.206 nan 8.290 nan 0.000 0.487 50 E N -1.426 118.648 120.200 -0.209 0.000 2.433 50 E HA 0.780 5.130 4.350 0.000 0.000 0.278 50 E C -1.740 174.906 176.600 0.077 0.000 0.976 50 E CA -1.020 55.370 56.400 -0.016 0.000 0.793 50 E CB 2.832 32.551 29.700 0.032 0.000 1.311 50 E HN 0.798 nan 8.360 nan 0.000 0.460 51 I N 1.370 122.036 120.570 0.160 0.000 2.841 51 I HA 0.461 4.631 4.170 0.000 0.000 0.298 51 I C -1.752 174.285 176.117 -0.134 0.000 1.304 51 I CA -1.169 60.176 61.300 0.074 0.000 1.019 51 I CB 2.159 40.186 38.000 0.045 0.000 1.282 51 I HN 0.785 nan 8.210 nan 0.000 0.432 52 I N 8.473 128.750 120.570 -0.488 0.000 2.405 52 I HA 0.446 4.616 4.170 0.000 0.000 0.280 52 I C -2.086 173.833 176.117 -0.330 0.000 1.027 52 I CA -2.304 58.518 61.300 -0.796 0.000 1.161 52 I CB 1.892 38.946 38.000 -1.577 0.000 1.300 52 I HN 0.419 nan 8.210 nan 0.000 0.463 53 P HA -0.193 nan 4.420 nan 0.000 0.216 53 P C 1.618 178.874 177.300 -0.073 0.000 1.153 53 P CA 1.592 64.639 63.100 -0.088 0.000 0.858 53 P CB 0.130 31.794 31.700 -0.061 0.000 0.789 54 S N -2.990 112.657 115.700 -0.089 0.000 2.500 54 S HA -0.181 4.289 4.470 0.000 0.000 0.239 54 S C 1.687 176.292 174.600 0.009 0.000 0.989 54 S CA 0.918 59.094 58.200 -0.040 0.000 0.951 54 S CB -1.104 62.076 63.200 -0.033 0.000 0.759 54 S HN 0.233 nan 8.310 nan 0.000 0.523 55 Y N 0.385 120.599 120.300 -0.143 0.000 2.437 55 Y HA 0.413 4.963 4.550 0.000 0.000 0.266 55 Y C 1.525 177.374 175.900 -0.085 0.000 1.077 55 Y CA 0.253 58.291 58.100 -0.105 0.000 1.235 55 Y CB 0.592 38.980 38.460 -0.121 0.000 1.303 55 Y HN 0.312 nan 8.280 nan 0.000 0.536 56 G N 1.839 110.648 108.800 0.015 0.000 2.155 56 G HA2 -0.366 3.594 3.960 0.000 0.000 0.257 56 G HA3 -0.366 3.594 3.960 0.000 0.000 0.257 56 G C 0.188 175.137 174.900 0.082 0.000 0.983 56 G CA 0.426 45.530 45.100 0.007 0.000 0.676 56 G HN 0.374 nan 8.290 nan 0.000 0.528 57 R N 0.757 121.364 120.500 0.180 0.000 2.438 57 R HA 0.715 5.055 4.340 0.000 0.000 0.287 57 R C 0.158 176.528 176.300 0.116 0.000 1.077 57 R CA 0.498 56.720 56.100 0.204 0.000 1.034 57 R CB 0.608 31.057 30.300 0.249 0.000 0.993 57 R HN 1.080 nan 8.270 nan 0.000 0.459 58 A N 4.296 127.190 122.820 0.123 0.000 2.414 58 A HA 0.618 4.938 4.320 0.000 0.000 0.306 58 A C -1.391 176.160 177.584 -0.055 0.000 1.054 58 A CA -0.930 51.111 52.037 0.008 0.000 0.724 58 A CB 1.384 20.337 19.000 -0.078 0.000 1.267 58 A HN 0.802 nan 8.150 nan 0.000 0.418 59 N N 0.275 118.865 118.700 -0.182 0.000 2.240 59 N HA 0.639 5.379 4.740 0.000 0.000 0.302 59 N C -1.793 173.496 175.510 -0.369 0.000 1.106 59 N CA -0.020 52.983 53.050 -0.078 0.000 0.778 59 N CB 1.688 40.282 38.487 0.178 0.000 1.431 59 N HN 0.582 nan 8.380 nan 0.000 0.479 60 Y N -0.440 119.949 120.300 0.148 0.000 2.536 60 Y HA 0.296 4.846 4.550 0.000 0.000 0.347 60 Y C 0.628 176.628 175.900 0.167 0.000 1.000 60 Y CA -1.108 57.008 58.100 0.026 0.000 1.051 60 Y CB 1.065 39.526 38.460 0.001 0.000 1.259 60 Y HN 0.399 nan 8.280 nan 0.000 0.468 61 N N 1.967 120.816 118.700 0.248 0.000 2.440 61 N HA -0.035 4.705 4.740 0.000 0.000 0.265 61 N C 0.349 176.020 175.510 0.269 0.000 1.239 61 N CA 0.529 53.812 53.050 0.389 0.000 0.909 61 N CB 0.669 39.348 38.487 0.319 0.000 1.066 61 N HN 0.831 nan 8.380 nan 0.000 0.474 62 E N 3.055 123.403 120.200 0.247 0.000 2.230 62 E HA -0.110 4.240 4.350 0.000 0.000 0.192 62 E C 1.692 178.371 176.600 0.132 0.000 0.987 62 E CA 1.014 57.515 56.400 0.167 0.000 0.841 62 E CB -0.008 29.778 29.700 0.143 0.000 0.783 62 E HN 0.753 nan 8.360 nan 0.000 0.481 63 K N 1.745 122.232 120.400 0.145 0.000 2.280 63 K HA -0.028 4.292 4.320 0.000 0.000 0.202 63 K C 1.299 177.962 176.600 0.105 0.000 1.047 63 K CA 1.335 57.692 56.287 0.117 0.000 0.942 63 K CB -0.955 31.619 32.500 0.123 0.000 0.739 63 K HN 0.380 nan 8.250 nan 0.000 0.457 64 I N -4.225 116.415 120.570 0.116 0.000 2.750 64 I HA 0.626 4.796 4.170 0.000 0.000 0.308 64 I C 0.273 176.433 176.117 0.073 0.000 1.016 64 I CA -1.313 60.045 61.300 0.096 0.000 1.098 64 I CB 1.468 39.535 38.000 0.111 0.000 1.279 64 I HN 0.228 nan 8.210 nan 0.000 0.454 65 Q N 3.567 123.399 119.800 0.055 0.000 2.286 65 Q HA 0.099 4.439 4.340 0.000 0.000 0.290 65 Q C 0.029 176.036 176.000 0.013 0.000 1.049 65 Q CA -0.080 55.741 55.803 0.030 0.000 0.923 65 Q CB 0.141 28.894 28.738 0.025 0.000 1.183 65 Q HN 0.697 nan 8.270 nan 0.000 0.383 66 K N 2.120 122.507 120.400 -0.022 0.000 2.228 66 K HA 0.091 4.411 4.320 0.000 0.000 0.284 66 K C -0.154 176.387 176.600 -0.097 0.000 1.088 66 K CA 0.056 56.295 56.287 -0.081 0.000 0.941 66 K CB -0.027 32.376 32.500 -0.161 0.000 1.158 66 K HN 0.684 nan 8.250 nan 0.000 0.438 67 K N 1.775 122.133 120.400 -0.069 0.000 2.399 67 K HA 0.170 4.490 4.320 0.000 0.000 0.204 67 K C -0.309 176.224 176.600 -0.111 0.000 1.023 67 K CA -0.253 55.990 56.287 -0.074 0.000 1.127 67 K CB 1.192 33.674 32.500 -0.030 0.000 0.856 67 K HN 0.463 nan 8.250 nan 0.000 0.514 68 A N 0.587 123.325 122.820 -0.136 0.000 2.384 68 A HA 0.698 5.018 4.320 0.000 0.000 0.312 68 A C -0.713 176.771 177.584 -0.168 0.000 1.113 68 A CA -0.483 51.472 52.037 -0.137 0.000 0.779 68 A CB 1.584 20.544 19.000 -0.067 0.000 1.307 68 A HN -0.002 nan 8.150 nan 0.000 0.436 69 T N 1.797 116.302 114.554 -0.081 0.000 3.011 69 T HA 0.488 4.838 4.350 0.000 0.000 0.303 69 T C -0.870 173.868 174.700 0.063 0.000 0.997 69 T CA -0.195 61.907 62.100 0.002 0.000 1.007 69 T CB 0.513 69.342 68.868 -0.065 0.000 1.017 69 T HN 0.489 nan 8.240 nan 0.000 0.443 70 L N 3.738 125.090 121.223 0.215 0.000 2.309 70 L HA 0.814 5.154 4.340 0.000 0.000 0.282 70 L C 0.681 177.612 176.870 0.102 0.000 1.036 70 L CA -0.743 54.142 54.840 0.075 0.000 0.806 70 L CB 1.579 43.651 42.059 0.023 0.000 1.220 70 L HN 0.769 nan 8.230 nan 0.000 0.429 71 T N -0.401 114.224 114.554 0.118 0.000 2.841 71 T HA 0.910 5.260 4.350 0.000 0.000 0.296 71 T C -0.840 174.000 174.700 0.233 0.000 1.166 71 T CA -0.792 61.392 62.100 0.139 0.000 1.007 71 T CB 2.377 71.303 68.868 0.097 0.000 1.253 71 T HN 0.788 nan 8.240 nan 0.000 0.511 72 A N 0.354 123.301 122.820 0.213 0.000 2.606 72 A HA 0.727 5.047 4.320 0.000 0.000 0.293 72 A C -1.796 175.916 177.584 0.212 0.000 1.082 72 A CA -0.707 51.463 52.037 0.223 0.000 0.685 72 A CB 1.860 20.917 19.000 0.095 0.000 1.284 72 A HN 0.912 nan 8.150 nan 0.000 0.408 73 D N 1.253 121.790 120.400 0.228 0.000 2.454 73 D HA 0.455 5.095 4.640 0.000 0.000 0.247 73 D C 1.084 177.433 176.300 0.083 0.000 1.129 73 D CA 0.264 54.370 54.000 0.178 0.000 0.877 73 D CB 1.539 42.518 40.800 0.298 0.000 1.082 73 D HN 0.665 nan 8.370 nan 0.000 0.537 74 K N 1.741 122.166 120.400 0.042 0.000 2.152 74 K HA -0.178 4.142 4.320 0.000 0.000 0.206 74 K C 1.918 178.523 176.600 0.009 0.000 1.048 74 K CA 2.104 58.398 56.287 0.011 0.000 0.933 74 K CB -0.925 31.573 32.500 -0.004 0.000 0.721 74 K HN 0.568 nan 8.250 nan 0.000 0.447 75 S N 0.791 116.503 115.700 0.019 0.000 2.383 75 S HA -0.121 4.349 4.470 0.000 0.000 0.227 75 S C 2.111 176.720 174.600 0.016 0.000 1.026 75 S CA 1.574 59.782 58.200 0.014 0.000 0.981 75 S CB -0.323 62.886 63.200 0.015 0.000 0.818 75 S HN 0.819 nan 8.310 nan 0.000 0.472 76 S N 0.022 115.741 115.700 0.033 0.000 2.572 76 S HA 0.388 4.858 4.470 0.000 0.000 0.228 76 S C 0.455 175.057 174.600 0.003 0.000 0.963 76 S CA 0.092 58.308 58.200 0.027 0.000 0.939 76 S CB -0.301 62.934 63.200 0.059 0.000 0.804 76 S HN 0.400 nan 8.310 nan 0.000 0.480 77 S N 1.186 116.883 115.700 -0.005 0.000 3.631 77 S HA -0.127 4.343 4.470 0.000 0.000 0.366 77 S C -0.055 174.508 174.600 -0.062 0.000 0.993 77 S CA 0.977 59.158 58.200 -0.031 0.000 1.167 77 S CB -2.011 61.165 63.200 -0.040 0.000 0.909 77 S HN 0.791 nan 8.310 nan 0.000 0.478 78 T N 1.487 115.997 114.554 -0.074 0.000 2.824 78 T HA 0.707 5.057 4.350 0.000 0.000 0.282 78 T C 0.031 174.527 174.700 -0.339 0.000 0.993 78 T CA 0.021 61.976 62.100 -0.243 0.000 0.967 78 T CB 1.873 70.536 68.868 -0.343 0.000 0.960 78 T HN 0.521 nan 8.240 nan 0.000 0.441 79 A N 2.951 125.570 122.820 -0.336 0.000 2.305 79 A HA 0.858 5.178 4.320 0.000 0.000 0.322 79 A C -1.061 176.354 177.584 -0.282 0.000 1.187 79 A CA -0.580 51.387 52.037 -0.118 0.000 0.825 79 A CB 0.268 19.351 19.000 0.138 0.000 1.164 79 A HN 0.719 nan 8.150 nan 0.000 0.498 80 F N 0.963 120.991 119.950 0.130 0.000 2.532 80 F HA 0.639 5.166 4.527 0.000 0.000 0.321 80 F C 0.117 175.755 175.800 -0.269 0.000 1.089 80 F CA -0.511 57.468 58.000 -0.034 0.000 0.926 80 F CB 2.356 41.324 39.000 -0.053 0.000 1.168 80 F HN 0.534 nan 8.300 nan 0.000 0.459 81 M N 3.478 122.838 119.600 -0.400 0.000 2.093 81 M HA 0.399 4.879 4.480 0.000 0.000 0.297 81 M C -1.334 174.734 176.300 -0.385 0.000 0.938 81 M CA -0.806 54.102 55.300 -0.652 0.000 0.920 81 M CB 1.346 33.070 32.600 -1.460 0.000 1.517 81 M HN 0.656 nan 8.290 nan 0.000 0.427 82 Q N 5.090 124.748 119.800 -0.238 0.000 2.349 82 Q HA 0.494 4.834 4.340 0.000 0.000 0.254 82 Q C -1.994 173.884 176.000 -0.203 0.000 0.980 82 Q CA 0.028 55.720 55.803 -0.184 0.000 0.924 82 Q CB 0.737 29.400 28.738 -0.125 0.000 1.209 82 Q HN 0.851 nan 8.270 nan 0.000 0.445 83 L N 3.358 124.447 121.223 -0.223 0.000 2.275 83 L HA 0.555 4.895 4.340 0.000 0.000 0.288 83 L C -0.140 176.646 176.870 -0.139 0.000 1.046 83 L CA -0.630 54.086 54.840 -0.207 0.000 0.805 83 L CB 1.429 43.317 42.059 -0.284 0.000 1.193 83 L HN 0.778 nan 8.230 nan 0.000 0.426 84 S N 0.443 116.077 115.700 -0.109 0.000 2.568 84 S HA 0.501 4.971 4.470 0.000 0.000 0.302 84 S C 0.097 174.663 174.600 -0.057 0.000 1.082 84 S CA -0.675 57.477 58.200 -0.080 0.000 1.009 84 S CB 1.814 64.968 63.200 -0.078 0.000 1.069 84 S HN 0.574 nan 8.310 nan 0.000 0.500 85 S N 0.853 116.528 115.700 -0.043 0.000 3.524 85 S HA -0.120 4.350 4.470 0.000 0.000 0.377 85 S C 0.196 174.786 174.600 -0.017 0.000 0.949 85 S CA 0.328 58.512 58.200 -0.026 0.000 1.264 85 S CB -1.988 61.197 63.200 -0.025 0.000 0.918 85 S HN 0.659 nan 8.310 nan 0.000 0.517 86 L N 1.166 122.380 121.223 -0.015 0.000 2.452 86 L HA 0.511 4.851 4.340 0.000 0.000 0.267 86 L C 1.174 178.054 176.870 0.017 0.000 1.188 86 L CA -0.062 54.779 54.840 0.001 0.000 0.821 86 L CB 0.570 42.628 42.059 -0.002 0.000 1.102 86 L HN 0.556 nan 8.230 nan 0.000 0.470 87 T N -3.297 111.275 114.554 0.030 0.000 2.864 87 T HA 0.222 4.572 4.350 0.000 0.000 0.289 87 T C 0.903 175.632 174.700 0.048 0.000 1.082 87 T CA -0.108 62.013 62.100 0.035 0.000 1.009 87 T CB 1.503 70.389 68.868 0.031 0.000 1.234 87 T HN 0.602 nan 8.240 nan 0.000 0.526 88 S N -0.746 114.983 115.700 0.049 0.000 2.440 88 S HA -0.056 4.414 4.470 0.000 0.000 0.238 88 S C 2.038 176.668 174.600 0.049 0.000 1.010 88 S CA 1.471 59.704 58.200 0.055 0.000 0.972 88 S CB -1.362 61.870 63.200 0.053 0.000 0.774 88 S HN 1.090 nan 8.310 nan 0.000 0.501 89 E N 1.707 121.935 120.200 0.047 0.000 2.338 89 E HA -0.095 4.255 4.350 0.000 0.000 0.197 89 E C 1.401 178.037 176.600 0.060 0.000 1.007 89 E CA 1.223 57.650 56.400 0.045 0.000 0.849 89 E CB -0.799 28.929 29.700 0.048 0.000 0.774 89 E HN 0.786 nan 8.360 nan 0.000 0.506 90 D N 0.084 120.533 120.400 0.081 0.000 2.339 90 D HA 0.083 4.723 4.640 0.000 0.000 0.217 90 D C -0.119 176.288 176.300 0.178 0.000 1.050 90 D CA 0.136 54.221 54.000 0.142 0.000 0.856 90 D CB 0.450 41.322 40.800 0.120 0.000 0.922 90 D HN 0.184 nan 8.370 nan 0.000 0.518 91 S N 0.694 116.453 115.700 0.098 0.000 2.505 91 S HA 0.549 5.019 4.470 0.000 0.000 0.276 91 S C 0.294 174.904 174.600 0.015 0.000 1.274 91 S CA -0.337 57.912 58.200 0.082 0.000 1.053 91 S CB 1.364 64.597 63.200 0.055 0.000 0.919 91 S HN 0.378 nan 8.310 nan 0.000 0.490 92 A N 3.024 125.845 122.820 0.003 0.000 2.361 92 A HA 0.539 4.859 4.320 0.000 0.000 0.297 92 A C -1.528 175.937 177.584 -0.199 0.000 1.036 92 A CA -0.728 51.210 52.037 -0.165 0.000 0.589 92 A CB 0.328 19.129 19.000 -0.332 0.000 1.418 92 A HN 0.522 nan 8.150 nan 0.000 0.539 93 V N 0.688 120.424 119.914 -0.298 0.000 2.439 93 V HA 0.501 4.621 4.120 0.000 0.000 0.282 93 V C -1.229 174.585 176.094 -0.466 0.000 1.039 93 V CA 0.039 62.151 62.300 -0.312 0.000 0.913 93 V CB 0.737 32.342 31.823 -0.365 0.000 0.983 93 V HN 0.638 nan 8.190 nan 0.000 0.460 94 Y N 4.367 124.561 120.300 -0.177 0.000 2.345 94 Y HA 0.562 5.112 4.550 0.000 0.000 0.331 94 Y C -0.286 175.607 175.900 -0.012 0.000 0.959 94 Y CA -0.569 57.537 58.100 0.010 0.000 1.204 94 Y CB 1.074 39.620 38.460 0.142 0.000 1.135 94 Y HN 0.533 nan 8.280 nan 0.000 0.477 95 Y N 1.969 122.441 120.300 0.287 0.000 2.376 95 Y HA 0.541 5.091 4.550 0.000 0.000 0.325 95 Y C 0.531 176.371 175.900 -0.099 0.000 1.199 95 Y CA -1.189 57.008 58.100 0.163 0.000 1.206 95 Y CB 1.084 39.723 38.460 0.298 0.000 1.229 95 Y HN 0.652 nan 8.280 nan 0.000 0.480 96 C N 0.434 119.580 119.300 -0.257 0.000 2.493 96 C HA 1.025 5.485 4.460 0.000 0.000 0.326 96 C C -0.329 174.325 174.990 -0.560 0.000 1.200 96 C CA -0.880 57.592 59.018 -0.911 0.000 1.739 96 C CB 0.481 27.342 27.740 -1.464 0.000 2.300 96 C HN 1.043 nan 8.230 nan 0.000 0.500 97 A N 2.536 124.939 122.820 -0.695 0.000 2.572 97 A HA 0.867 5.187 4.320 0.000 0.000 0.295 97 A C -0.857 176.489 177.584 -0.396 0.000 1.072 97 A CA -0.635 50.963 52.037 -0.732 0.000 0.691 97 A CB 1.334 19.360 19.000 -1.623 0.000 1.291 97 A HN 1.101 nan 8.150 nan 0.000 0.404 98 R N 1.289 121.658 120.500 -0.219 0.000 2.407 98 R HA 0.517 4.857 4.340 0.000 0.000 0.303 98 R C -0.997 175.367 176.300 0.106 0.000 0.981 98 R CA -0.207 55.889 56.100 -0.007 0.000 0.905 98 R CB 1.106 31.411 30.300 0.008 0.000 1.099 98 R HN 0.800 nan 8.270 nan 0.000 0.459 99 E N 3.954 124.291 120.200 0.230 0.000 2.246 99 E HA 0.192 4.542 4.350 0.000 0.000 0.266 99 E C -0.354 176.337 176.600 0.152 0.000 0.880 99 E CA -0.685 55.810 56.400 0.158 0.000 0.762 99 E CB 1.150 31.002 29.700 0.254 0.000 1.180 99 E HN 0.557 nan 8.360 nan 0.000 0.416 100 R N 2.149 122.647 120.500 -0.004 0.000 2.391 100 R HA 0.099 4.439 4.340 0.000 0.000 0.225 100 R C 0.941 177.264 176.300 0.038 0.000 1.079 100 R CA 0.670 56.797 56.100 0.045 0.000 1.147 100 R CB -0.468 29.814 30.300 -0.030 0.000 1.103 100 R HN 0.832 nan 8.270 nan 0.000 0.499 101 G N 2.223 111.077 108.800 0.091 0.000 2.143 101 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 101 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 101 G C 0.025 174.856 174.900 -0.116 0.000 0.991 101 G CA 0.583 45.719 45.100 0.060 0.000 0.689 101 G HN 0.507 nan 8.290 nan 0.000 0.522 102 D N -1.410 118.847 120.400 -0.238 0.000 2.501 102 D HA 0.439 5.079 4.640 0.000 0.000 0.224 102 D C 1.638 177.730 176.300 -0.347 0.000 1.202 102 D CA 0.318 54.157 54.000 -0.268 0.000 0.829 102 D CB -0.287 40.367 40.800 -0.242 0.000 1.023 102 D HN 1.431 nan 8.370 nan 0.000 0.499 103 G N 0.084 108.647 108.800 -0.396 0.000 2.241 103 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 103 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 103 G C -0.009 174.596 174.900 -0.492 0.000 0.998 103 G CA 0.349 45.216 45.100 -0.388 0.000 0.621 103 G HN 0.553 nan 8.290 nan 0.000 0.519 104 Y N -1.149 118.915 120.300 -0.394 0.000 2.570 104 Y HA 0.777 5.327 4.550 0.000 0.000 0.345 104 Y C -0.227 175.420 175.900 -0.422 0.000 1.014 104 Y CA -3.294 54.508 58.100 -0.497 0.000 1.063 104 Y CB 0.813 39.133 38.460 -0.233 0.000 1.272 104 Y HN 0.006 nan 8.280 nan 0.000 0.477 105 F N 1.800 121.785 119.950 0.058 0.000 2.406 105 F HA 0.528 5.055 4.527 0.000 0.000 0.358 105 F C 1.210 177.079 175.800 0.115 0.000 1.161 105 F CA -0.470 57.447 58.000 -0.139 0.000 1.185 105 F CB 0.926 39.609 39.000 -0.527 0.000 1.421 105 F HN 0.898 nan 8.300 nan 0.000 0.576 106 A N 2.425 125.439 122.820 0.324 0.000 1.933 106 A HA -0.001 4.319 4.320 0.000 0.000 0.218 106 A C 0.712 178.457 177.584 0.268 0.000 1.175 106 A CA 1.085 53.325 52.037 0.337 0.000 0.628 106 A CB 0.020 19.210 19.000 0.316 0.000 0.814 106 A HN 0.450 nan 8.150 nan 0.000 0.444 107 V N -1.649 118.356 119.914 0.152 0.000 2.841 107 V HA 0.613 4.733 4.120 0.000 0.000 0.310 107 V C -1.997 174.095 176.094 -0.003 0.000 1.090 107 V CA -1.018 61.377 62.300 0.159 0.000 0.930 107 V CB 1.740 33.627 31.823 0.107 0.000 1.014 107 V HN 0.488 nan 8.190 nan 0.000 0.425 108 W N 2.898 124.194 121.300 -0.006 0.000 2.799 108 W HA 0.799 5.459 4.660 0.000 0.000 0.349 108 W C 0.550 177.057 176.519 -0.020 0.000 1.100 108 W CA -0.362 56.952 57.345 -0.052 0.000 1.174 108 W CB 1.693 31.090 29.460 -0.106 0.000 1.427 108 W HN 0.833 nan 8.180 nan 0.000 0.547 109 G N 0.073 109.012 108.800 0.231 0.000 2.580 109 G HA2 0.464 4.424 3.960 0.000 0.000 0.278 109 G HA3 0.464 4.424 3.960 0.000 0.000 0.278 109 G C 0.526 175.589 174.900 0.272 0.000 1.212 109 G CA -0.144 45.052 45.100 0.160 0.000 0.939 109 G HN 0.714 nan 8.290 nan 0.000 0.513 110 A N -1.118 121.808 122.820 0.176 0.000 2.119 110 A HA 0.518 4.838 4.320 0.000 0.000 0.216 110 A C 1.490 179.175 177.584 0.169 0.000 1.152 110 A CA 1.430 53.572 52.037 0.174 0.000 0.708 110 A CB -0.880 18.169 19.000 0.081 0.000 0.805 110 A HN 2.558 nan 8.150 nan 0.000 0.460 111 G N -1.976 106.884 108.800 0.099 0.000 2.785 111 G HA2 0.026 3.986 3.960 0.000 0.000 0.686 111 G HA3 0.026 3.986 3.960 0.000 0.000 0.686 111 G C -0.427 174.411 174.900 -0.104 0.000 1.155 111 G CA -0.334 44.660 45.100 -0.177 0.000 0.760 111 G HN 0.589 nan 8.290 nan 0.000 0.624 112 T N 2.345 116.869 114.554 -0.050 0.000 2.758 112 T HA 0.605 4.955 4.350 0.000 0.000 0.285 112 T C 0.555 175.262 174.700 0.013 0.000 0.981 112 T CA -0.018 62.090 62.100 0.013 0.000 0.965 112 T CB 1.265 70.187 68.868 0.090 0.000 0.927 112 T HN 0.749 nan 8.240 nan 0.000 0.448 113 T N 3.764 118.300 114.554 -0.029 0.000 2.737 113 T HA 0.361 4.711 4.350 0.000 0.000 0.296 113 T C 0.192 174.897 174.700 0.008 0.000 0.922 113 T CA -0.385 61.695 62.100 -0.032 0.000 1.079 113 T CB 0.251 69.074 68.868 -0.075 0.000 0.892 113 T HN 0.291 nan 8.240 nan 0.000 0.514 114 V N 4.419 124.383 119.914 0.083 0.000 2.435 114 V HA 0.492 4.612 4.120 0.000 0.000 0.290 114 V C 0.359 176.487 176.094 0.057 0.000 1.030 114 V CA -0.661 61.690 62.300 0.085 0.000 0.881 114 V CB 1.909 33.836 31.823 0.173 0.000 0.983 114 V HN 0.899 nan 8.190 nan 0.000 0.445 115 T N 4.008 118.572 114.554 0.017 0.000 2.812 115 T HA 0.484 4.834 4.350 0.000 0.000 0.282 115 T C -0.474 174.262 174.700 0.059 0.000 0.990 115 T CA -0.385 61.726 62.100 0.019 0.000 0.960 115 T CB 1.661 70.487 68.868 -0.069 0.000 0.948 115 T HN 0.312 nan 8.240 nan 0.000 0.438 116 V N 3.414 123.379 119.914 0.085 0.000 2.333 116 V HA 0.734 4.854 4.120 0.000 0.000 0.274 116 V C 0.136 176.307 176.094 0.128 0.000 1.028 116 V CA -0.184 62.169 62.300 0.088 0.000 0.851 116 V CB 0.876 32.742 31.823 0.071 0.000 1.000 116 V HN 0.948 nan 8.190 nan 0.000 0.456 117 S N 3.037 118.829 115.700 0.153 0.000 2.567 117 S HA 0.391 4.861 4.470 0.000 0.000 0.270 117 S C 0.629 175.315 174.600 0.143 0.000 1.152 117 S CA -0.109 58.204 58.200 0.189 0.000 0.835 117 S CB 2.262 65.697 63.200 0.393 0.000 1.115 117 S HN 0.503 nan 8.310 nan 0.000 0.459 118 S N 1.324 117.073 115.700 0.081 0.000 2.478 118 S HA 0.351 4.821 4.470 0.000 0.000 0.222 118 S C 1.068 175.680 174.600 0.019 0.000 1.008 118 S CA 0.430 58.655 58.200 0.041 0.000 0.928 118 S CB -0.273 62.932 63.200 0.009 0.000 0.781 118 S HN 1.013 nan 8.310 nan 0.000 0.518 119 A N 1.954 124.753 122.820 -0.035 0.000 2.521 119 A HA 0.488 4.808 4.320 0.000 0.000 0.237 119 A C 0.488 178.076 177.584 0.006 0.000 1.087 119 A CA 0.198 52.125 52.037 -0.183 0.000 0.777 119 A CB -0.138 18.423 19.000 -0.731 0.000 1.035 119 A HN 0.450 nan 8.150 nan 0.000 0.510 120 K N 0.448 120.837 120.400 -0.018 0.000 2.118 120 K HA 0.610 4.930 4.320 0.000 0.000 0.254 120 K C 0.240 177.000 176.600 0.267 0.000 0.961 120 K CA -0.047 56.309 56.287 0.115 0.000 0.876 120 K CB 0.293 32.826 32.500 0.055 0.000 1.077 120 K HN 0.863 nan 8.250 nan 0.000 0.440 121 T N 2.052 116.767 114.554 0.268 0.000 2.932 121 T HA 0.376 4.726 4.350 0.000 0.000 0.312 121 T C -0.127 174.738 174.700 0.274 0.000 1.071 121 T CA 0.403 62.691 62.100 0.315 0.000 1.128 121 T CB 0.292 69.282 68.868 0.202 0.000 0.984 121 T HN 0.606 nan 8.240 nan 0.000 0.549 122 T N 4.860 119.616 114.554 0.337 0.000 3.293 122 T HA 0.354 4.704 4.350 0.000 0.000 0.320 122 T C -2.732 172.065 174.700 0.162 0.000 0.995 122 T CA -0.959 61.273 62.100 0.221 0.000 1.041 122 T CB 1.866 70.843 68.868 0.182 0.000 1.058 122 T HN 0.348 nan 8.240 nan 0.000 0.453 123 P HA 0.296 nan 4.420 nan 0.000 0.272 123 P C -2.716 174.540 177.300 -0.073 0.000 1.230 123 P CA -1.306 61.799 63.100 0.009 0.000 0.788 123 P CB -0.035 31.708 31.700 0.071 0.000 0.949 124 P HA 0.182 nan 4.420 nan 0.000 0.282 124 P C -0.702 176.532 177.300 -0.110 0.000 1.259 124 P CA -0.404 62.649 63.100 -0.079 0.000 0.826 124 P CB 0.808 32.412 31.700 -0.161 0.000 1.064 125 S N 0.382 115.994 115.700 -0.147 0.000 2.433 125 S HA 0.349 4.819 4.470 0.000 0.000 0.310 125 S C -0.074 174.195 174.600 -0.551 0.000 1.097 125 S CA -0.586 57.405 58.200 -0.349 0.000 1.103 125 S CB 0.607 63.591 63.200 -0.359 0.000 0.992 125 S HN 0.184 nan 8.310 nan 0.000 0.469 126 V N 5.083 124.694 119.914 -0.506 0.000 2.350 126 V HA 0.394 4.515 4.120 0.000 0.000 0.276 126 V C -1.145 174.718 176.094 -0.386 0.000 1.028 126 V CA -0.609 61.465 62.300 -0.377 0.000 0.860 126 V CB -0.048 31.655 31.823 -0.201 0.000 0.990 126 V HN 0.733 nan 8.190 nan 0.000 0.453 127 Y N 5.497 125.820 120.300 0.038 0.000 2.446 127 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 127 Y C -2.191 173.747 175.900 0.063 0.000 1.055 127 Y CA -3.164 54.965 58.100 0.047 0.000 1.101 127 Y CB 1.321 39.811 38.460 0.050 0.000 1.221 127 Y HN 0.441 nan 8.280 nan 0.000 0.460 128 P HA 0.348 nan 4.420 nan 0.000 0.276 128 P C -0.885 176.521 177.300 0.177 0.000 1.261 128 P CA -0.353 62.860 63.100 0.188 0.000 0.800 128 P CB 0.836 32.639 31.700 0.172 0.000 1.066 129 L N 0.408 121.726 121.223 0.159 0.000 2.489 129 L HA 0.526 4.866 4.340 0.000 0.000 0.257 129 L C -0.318 176.592 176.870 0.067 0.000 1.215 129 L CA -0.558 54.351 54.840 0.116 0.000 0.915 129 L CB 0.904 43.036 42.059 0.122 0.000 1.146 129 L HN 0.349 nan 8.230 nan 0.000 0.494 130 A N 2.260 125.134 122.820 0.089 0.000 2.303 130 A HA 0.896 5.216 4.320 0.000 0.000 0.317 130 A C -2.360 175.273 177.584 0.081 0.000 1.149 130 A CA -1.309 50.782 52.037 0.090 0.000 0.822 130 A CB 0.429 19.572 19.000 0.238 0.000 1.131 130 A HN 0.317 nan 8.150 nan 0.000 0.493 131 P HA 0.264 nan 4.420 nan 0.000 0.269 131 P C 0.530 177.884 177.300 0.090 0.000 1.217 131 P CA 0.258 63.398 63.100 0.067 0.000 0.783 131 P CB 0.468 32.214 31.700 0.077 0.000 0.898 132 G N -0.172 108.666 108.800 0.063 0.000 2.537 132 G HA2 0.170 4.130 3.960 0.000 0.000 0.273 132 G HA3 0.170 4.130 3.960 0.000 0.000 0.273 132 G C 1.185 176.121 174.900 0.060 0.000 1.189 132 G CA -0.130 45.004 45.100 0.056 0.000 0.881 132 G HN 0.461 nan 8.290 nan 0.000 0.535 133 S N 0.157 115.888 115.700 0.051 0.000 2.400 133 S HA -0.097 4.373 4.470 0.000 0.000 0.232 133 S C 2.124 176.747 174.600 0.038 0.000 1.025 133 S CA 1.798 60.025 58.200 0.045 0.000 0.993 133 S CB -0.272 62.948 63.200 0.033 0.000 0.808 133 S HN 0.963 nan 8.310 nan 0.000 0.478 134 A N -0.046 122.793 122.820 0.033 0.000 2.415 134 A HA 0.738 5.058 4.320 0.000 0.000 0.248 134 A C 0.576 178.177 177.584 0.028 0.000 1.299 134 A CA 0.221 52.274 52.037 0.027 0.000 0.899 134 A CB -0.353 18.659 19.000 0.020 0.000 0.997 134 A HN 0.588 nan 8.150 nan 0.000 0.506 135 A N -0.107 122.735 122.820 0.037 0.000 2.276 135 A HA 0.612 4.932 4.320 0.000 0.000 0.300 135 A C 0.430 178.038 177.584 0.039 0.000 1.235 135 A CA 0.312 52.370 52.037 0.035 0.000 0.867 135 A CB -0.051 18.974 19.000 0.040 0.000 1.137 135 A HN 0.881 nan 8.150 nan 0.000 0.527 136 Q N 0.765 120.583 119.800 0.030 0.000 2.299 136 Q HA 0.632 4.972 4.340 0.000 0.000 0.246 136 Q C 0.236 176.255 176.000 0.032 0.000 0.935 136 Q CA 0.188 56.009 55.803 0.030 0.000 0.887 136 Q CB 0.387 29.138 28.738 0.022 0.000 1.223 136 Q HN 1.796 nan 8.270 nan 0.000 0.439 137 T N -0.649 113.928 114.554 0.037 0.000 2.940 137 T HA 0.813 5.163 4.350 0.000 0.000 0.288 137 T C 0.427 175.144 174.700 0.029 0.000 1.045 137 T CA 0.031 62.153 62.100 0.038 0.000 1.018 137 T CB 0.693 69.597 68.868 0.060 0.000 1.151 137 T HN 1.272 nan 8.240 nan 0.000 0.529 138 N N -0.636 118.078 118.700 0.024 0.000 3.312 138 N HA 0.608 5.348 4.740 0.000 0.000 0.361 138 N C 1.598 177.120 175.510 0.020 0.000 1.476 138 N CA 0.587 53.648 53.050 0.018 0.000 0.669 138 N CB 0.009 38.502 38.487 0.011 0.000 1.629 138 N HN 1.025 nan 8.380 nan 0.000 0.612 139 S N -0.935 114.773 115.700 0.014 0.000 2.603 139 S HA 0.175 4.645 4.470 0.000 0.000 0.229 139 S C 0.328 174.934 174.600 0.011 0.000 0.972 139 S CA 0.759 58.967 58.200 0.013 0.000 0.935 139 S CB -0.419 62.786 63.200 0.008 0.000 0.769 139 S HN 0.569 nan 8.310 nan 0.000 0.536 140 M N 1.063 120.666 119.600 0.005 0.000 2.550 140 M HA 0.585 5.065 4.480 0.000 0.000 0.292 140 M C -1.108 175.183 176.300 -0.014 0.000 1.221 140 M CA -0.776 54.518 55.300 -0.011 0.000 0.873 140 M CB 1.929 34.513 32.600 -0.026 0.000 1.727 140 M HN -0.001 nan 8.290 nan 0.000 0.459 141 V N 1.256 121.146 119.914 -0.041 0.000 2.735 141 V HA 0.755 4.875 4.120 0.000 0.000 0.310 141 V C -0.916 175.077 176.094 -0.168 0.000 1.061 141 V CA -0.080 62.177 62.300 -0.071 0.000 0.913 141 V CB 2.419 34.227 31.823 -0.025 0.000 1.005 141 V HN 0.955 nan 8.190 nan 0.000 0.428 142 T N 7.747 122.196 114.554 -0.175 0.000 2.797 142 T HA 0.717 5.067 4.350 0.000 0.000 0.279 142 T C -0.499 174.033 174.700 -0.281 0.000 0.991 142 T CA -0.197 61.776 62.100 -0.212 0.000 0.979 142 T CB 1.039 69.840 68.868 -0.112 0.000 0.943 142 T HN 0.577 nan 8.240 nan 0.000 0.444 143 L N 1.333 122.337 121.223 -0.364 0.000 2.250 143 L HA 0.997 5.337 4.340 0.000 0.000 0.252 143 L C 0.499 177.228 176.870 -0.236 0.000 1.054 143 L CA -1.078 53.552 54.840 -0.350 0.000 0.856 143 L CB 2.248 43.983 42.059 -0.539 0.000 1.443 143 L HN 0.840 nan 8.230 nan 0.000 0.427 144 G N -0.860 107.937 108.800 -0.005 0.000 2.488 144 G HA2 0.546 4.506 3.960 0.000 0.000 0.301 144 G HA3 0.546 4.506 3.960 0.000 0.000 0.301 144 G C -1.926 173.239 174.900 0.442 0.000 1.339 144 G CA -0.168 45.083 45.100 0.251 0.000 0.803 144 G HN 0.967 nan 8.290 nan 0.000 0.482 145 C N -1.161 118.390 119.300 0.418 0.000 2.880 145 C HA 0.816 5.276 4.460 0.000 0.000 0.320 145 C C -0.961 174.147 174.990 0.197 0.000 1.176 145 C CA -1.084 58.080 59.018 0.243 0.000 1.390 145 C CB 0.613 28.404 27.740 0.084 0.000 1.846 145 C HN 1.190 nan 8.230 nan 0.000 0.478 146 L N 3.750 125.077 121.223 0.173 0.000 2.272 146 L HA 0.783 5.123 4.340 0.000 0.000 0.289 146 L C -0.562 176.364 176.870 0.093 0.000 1.032 146 L CA -0.156 54.790 54.840 0.175 0.000 0.810 146 L CB 1.330 43.538 42.059 0.250 0.000 1.205 146 L HN 0.727 nan 8.230 nan 0.000 0.422 147 V N 6.277 126.256 119.914 0.108 0.000 2.313 147 V HA 0.550 4.670 4.120 0.000 0.000 0.278 147 V C -0.187 176.024 176.094 0.196 0.000 1.017 147 V CA -0.582 61.767 62.300 0.081 0.000 0.823 147 V CB 0.816 32.679 31.823 0.067 0.000 1.010 147 V HN 0.877 nan 8.190 nan 0.000 0.443 148 K N 2.423 122.908 120.400 0.141 0.000 2.512 148 K HA 0.815 5.135 4.320 0.000 0.000 0.263 148 K C 0.370 177.041 176.600 0.118 0.000 0.966 148 K CA -0.395 55.983 56.287 0.153 0.000 0.851 148 K CB 2.229 34.814 32.500 0.141 0.000 1.395 148 K HN 0.925 nan 8.250 nan 0.000 0.440 149 G N 0.852 109.686 108.800 0.057 0.000 2.182 149 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 149 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 149 G C -0.673 174.274 174.900 0.080 0.000 1.042 149 G CA 0.830 45.953 45.100 0.039 0.000 0.775 149 G HN 0.805 nan 8.290 nan 0.000 0.501 150 Y N -1.873 118.453 120.300 0.043 0.000 2.528 150 Y HA 0.887 5.437 4.550 0.000 0.000 0.335 150 Y C -0.599 175.469 175.900 0.280 0.000 1.093 150 Y CA -3.278 54.819 58.100 -0.004 0.000 1.134 150 Y CB 1.560 39.843 38.460 -0.296 0.000 1.253 150 Y HN 0.489 nan 8.280 nan 0.000 0.478 151 F N 3.592 123.738 119.950 0.326 0.000 2.669 151 F HA 0.585 5.112 4.527 0.000 0.000 0.315 151 F C -3.045 173.030 175.800 0.459 0.000 1.109 151 F CA -1.839 56.400 58.000 0.398 0.000 1.028 151 F CB 2.229 41.342 39.000 0.189 0.000 1.287 151 F HN 0.487 nan 8.300 nan 0.000 0.452 152 P HA 0.285 nan 4.420 nan 0.000 0.325 152 P C -1.030 176.257 177.300 -0.022 0.000 1.298 152 P CA -0.276 62.412 63.100 -0.687 0.000 0.771 152 P CB 1.366 32.530 31.700 -0.893 0.000 1.389 153 E N 0.116 120.179 120.200 -0.229 0.000 2.374 153 E HA 0.266 4.616 4.350 0.000 0.000 0.260 153 E C -1.799 174.736 176.600 -0.108 0.000 1.101 153 E CA -1.054 55.260 56.400 -0.143 0.000 0.907 153 E CB 0.150 29.633 29.700 -0.362 0.000 1.014 153 E HN 0.430 nan 8.360 nan 0.000 0.427 154 P HA 0.384 nan 4.420 nan 0.000 0.332 154 P C -1.035 176.216 177.300 -0.083 0.000 1.256 154 P CA -0.516 62.545 63.100 -0.065 0.000 0.819 154 P CB 1.336 32.989 31.700 -0.080 0.000 1.377 155 V N -5.070 114.754 119.914 -0.150 0.000 2.971 155 V HA 0.722 4.842 4.120 0.000 0.000 0.309 155 V C -0.821 175.193 176.094 -0.133 0.000 1.130 155 V CA -0.503 61.671 62.300 -0.209 0.000 0.964 155 V CB 1.367 32.896 31.823 -0.489 0.000 1.029 155 V HN 0.470 nan 8.190 nan 0.000 0.427 156 T N 2.860 117.344 114.554 -0.117 0.000 2.807 156 T HA 0.717 5.067 4.350 0.000 0.000 0.279 156 T C -0.570 174.065 174.700 -0.109 0.000 0.993 156 T CA -0.435 61.613 62.100 -0.087 0.000 0.970 156 T CB 1.605 70.431 68.868 -0.070 0.000 0.950 156 T HN 0.792 nan 8.240 nan 0.000 0.441 157 V N 4.071 123.928 119.914 -0.094 0.000 2.409 157 V HA 0.675 4.795 4.120 0.000 0.000 0.291 157 V C 0.396 176.399 176.094 -0.151 0.000 1.020 157 V CA -0.831 61.376 62.300 -0.157 0.000 0.848 157 V CB 1.568 33.322 31.823 -0.114 0.000 0.990 157 V HN 1.112 nan 8.190 nan 0.000 0.430 158 T N 0.220 114.621 114.554 -0.255 0.000 2.930 158 T HA 0.735 5.085 4.350 0.000 0.000 0.290 158 T C -1.331 173.146 174.700 -0.371 0.000 1.052 158 T CA -0.733 61.270 62.100 -0.161 0.000 1.017 158 T CB 1.880 70.700 68.868 -0.080 0.000 1.137 158 T HN 0.444 nan 8.240 nan 0.000 0.511 159 W N 0.998 122.281 121.300 -0.030 0.000 2.538 159 W HA 0.549 5.209 4.660 0.000 0.000 0.322 159 W C -0.064 176.446 176.519 -0.016 0.000 1.028 159 W CA -0.411 56.918 57.345 -0.026 0.000 1.228 159 W CB 0.814 30.249 29.460 -0.041 0.000 1.356 159 W HN 0.800 nan 8.180 nan 0.000 0.452 160 N N 2.073 120.862 118.700 0.149 0.000 2.738 160 N HA -0.230 4.510 4.740 0.000 0.000 0.249 160 N C 0.163 175.705 175.510 0.053 0.000 1.047 160 N CA 1.558 54.669 53.050 0.102 0.000 0.707 160 N CB -1.665 36.900 38.487 0.130 0.000 0.937 160 N HN 0.520 nan 8.380 nan 0.000 0.545 161 S N -2.742 112.964 115.700 0.010 0.000 3.587 161 S HA -0.154 4.316 4.470 0.000 0.000 0.337 161 S C 1.407 176.013 174.600 0.010 0.000 1.119 161 S CA 1.797 59.994 58.200 -0.004 0.000 0.976 161 S CB -1.533 61.667 63.200 0.001 0.000 0.922 161 S HN 1.684 nan 8.310 nan 0.000 0.503 162 G N -0.325 108.493 108.800 0.029 0.000 2.217 162 G HA2 -0.351 3.609 3.960 0.000 0.000 0.246 162 G HA3 -0.351 3.609 3.960 0.000 0.000 0.246 162 G C 0.969 175.897 174.900 0.046 0.000 0.990 162 G CA 0.882 46.004 45.100 0.037 0.000 0.627 162 G HN 1.649 nan 8.290 nan 0.000 0.522 163 S N -0.953 114.776 115.700 0.049 0.000 2.447 163 S HA 0.339 4.809 4.470 0.000 0.000 0.233 163 S C 0.924 175.554 174.600 0.050 0.000 1.006 163 S CA 1.241 59.467 58.200 0.044 0.000 0.957 163 S CB 0.253 63.478 63.200 0.042 0.000 0.773 163 S HN 0.982 nan 8.310 nan 0.000 0.507 164 L N 1.354 122.626 121.223 0.081 0.000 2.277 164 L HA 0.778 5.118 4.340 0.000 0.000 0.284 164 L C 0.600 177.512 176.870 0.070 0.000 1.028 164 L CA 0.173 55.056 54.840 0.073 0.000 0.835 164 L CB 0.639 42.770 42.059 0.119 0.000 1.215 164 L HN 0.242 nan 8.230 nan 0.000 0.425 165 S N 2.376 118.085 115.700 0.015 0.000 2.628 165 S HA 0.493 4.963 4.470 0.000 0.000 0.246 165 S C 0.981 175.547 174.600 -0.056 0.000 1.062 165 S CA 0.498 58.698 58.200 -0.000 0.000 1.028 165 S CB -0.049 63.156 63.200 0.008 0.000 0.985 165 S HN 0.664 nan 8.310 nan 0.000 0.551 166 S N 0.954 116.613 115.700 -0.069 0.000 2.474 166 S HA 0.531 5.001 4.470 0.000 0.000 0.276 166 S C 1.139 175.642 174.600 -0.162 0.000 1.227 166 S CA -0.110 58.034 58.200 -0.094 0.000 1.050 166 S CB -0.413 62.747 63.200 -0.066 0.000 0.939 166 S HN 1.838 nan 8.310 nan 0.000 0.490 167 G N 1.327 110.002 108.800 -0.208 0.000 2.165 167 G HA2 -0.051 3.909 3.960 0.000 0.000 0.226 167 G HA3 -0.051 3.909 3.960 0.000 0.000 0.226 167 G C -0.100 174.507 174.900 -0.488 0.000 1.035 167 G CA 0.045 44.956 45.100 -0.315 0.000 0.744 167 G HN 1.310 nan 8.290 nan 0.000 0.501 168 V N 1.981 121.616 119.914 -0.465 0.000 2.459 168 V HA 0.690 4.810 4.120 0.000 0.000 0.295 168 V C -0.230 175.585 176.094 -0.464 0.000 1.029 168 V CA -0.994 61.031 62.300 -0.458 0.000 0.874 168 V CB 1.758 33.458 31.823 -0.204 0.000 0.985 168 V HN 0.385 nan 8.190 nan 0.000 0.438 169 H N 1.938 120.888 119.070 -0.200 0.000 2.609 169 H HA 0.542 5.098 4.556 0.000 0.000 0.344 169 H C -0.648 174.465 175.328 -0.359 0.000 1.040 169 H CA -0.579 55.260 56.048 -0.348 0.000 1.216 169 H CB 2.199 31.619 29.762 -0.570 0.000 1.529 169 H HN 0.538 nan 8.280 nan 0.000 0.519 170 T N 4.533 118.966 114.554 -0.201 0.000 2.815 170 T HA 0.325 4.675 4.350 0.000 0.000 0.289 170 T C 0.073 174.663 174.700 -0.184 0.000 1.000 170 T CA -0.590 61.457 62.100 -0.088 0.000 0.958 170 T CB 0.156 69.045 68.868 0.034 0.000 0.944 170 T HN 0.168 nan 8.240 nan 0.000 0.442 171 F N 3.299 123.318 119.950 0.114 0.000 2.418 171 F HA 0.395 4.922 4.527 0.000 0.000 0.341 171 F C -1.717 174.132 175.800 0.081 0.000 1.120 171 F CA -2.336 55.713 58.000 0.081 0.000 1.232 171 F CB -0.071 38.973 39.000 0.073 0.000 1.175 171 F HN 0.310 nan 8.300 nan 0.000 0.569 172 P HA 0.127 nan 4.420 nan 0.000 0.266 172 P C -0.794 176.615 177.300 0.183 0.000 1.195 172 P CA -0.134 63.062 63.100 0.161 0.000 0.768 172 P CB 0.488 32.266 31.700 0.129 0.000 0.838 173 A N 2.750 125.668 122.820 0.163 0.000 2.406 173 A HA 0.454 4.774 4.320 0.000 0.000 0.243 173 A C 0.048 177.755 177.584 0.205 0.000 1.082 173 A CA -0.177 51.978 52.037 0.196 0.000 0.786 173 A CB -0.005 19.104 19.000 0.182 0.000 1.029 173 A HN 0.467 nan 8.150 nan 0.000 0.495 174 V N 0.105 120.139 119.914 0.199 0.000 2.604 174 V HA 0.716 4.836 4.120 0.000 0.000 0.305 174 V C -0.572 175.587 176.094 0.107 0.000 1.043 174 V CA -0.937 61.450 62.300 0.144 0.000 0.888 174 V CB 1.193 33.059 31.823 0.072 0.000 0.995 174 V HN 0.927 nan 8.190 nan 0.000 0.429 175 L N 3.809 125.050 121.223 0.031 0.000 2.275 175 L HA 0.668 5.008 4.340 0.000 0.000 0.288 175 L C -0.231 176.539 176.870 -0.166 0.000 1.046 175 L CA 0.283 54.981 54.840 -0.236 0.000 0.805 175 L CB 1.216 43.098 42.059 -0.296 0.000 1.193 175 L HN 1.012 nan 8.230 nan 0.000 0.426 176 Q N 4.554 124.233 119.800 -0.202 0.000 2.350 176 Q HA 0.562 4.902 4.340 0.000 0.000 0.255 176 Q C -0.194 175.714 176.000 -0.153 0.000 0.951 176 Q CA 0.285 56.008 55.803 -0.133 0.000 0.751 176 Q CB 1.299 29.987 28.738 -0.084 0.000 1.296 176 Q HN 1.101 nan 8.270 nan 0.000 0.453 177 S N 2.232 117.845 115.700 -0.145 0.000 3.625 177 S HA -0.110 4.360 4.470 0.000 0.000 0.426 177 S C 0.652 175.127 174.600 -0.208 0.000 0.884 177 S CA 1.926 60.038 58.200 -0.147 0.000 1.322 177 S CB -2.634 60.502 63.200 -0.107 0.000 0.905 177 S HN 1.594 nan 8.310 nan 0.000 0.586 178 D N -1.720 118.511 120.400 -0.282 0.000 3.077 178 D HA -0.054 4.586 4.640 0.000 0.000 0.217 178 D C 0.222 176.257 176.300 -0.441 0.000 1.162 178 D CA 1.644 55.376 54.000 -0.445 0.000 0.943 178 D CB -2.013 38.524 40.800 -0.439 0.000 1.122 178 D HN 1.877 nan 8.370 nan 0.000 0.413 179 L N -1.371 119.651 121.223 -0.336 0.000 2.455 179 L HA 0.696 5.036 4.340 0.000 0.000 0.264 179 L C -0.378 176.268 176.870 -0.373 0.000 0.968 179 L CA -1.202 53.490 54.840 -0.247 0.000 0.827 179 L CB 2.141 44.116 42.059 -0.140 0.000 1.317 179 L HN 0.261 nan 8.230 nan 0.000 0.407 180 Y N 0.520 120.629 120.300 -0.318 0.000 2.403 180 Y HA 0.643 5.193 4.550 0.000 0.000 0.323 180 Y C 0.428 176.008 175.900 -0.534 0.000 1.226 180 Y CA -0.242 57.542 58.100 -0.526 0.000 1.235 180 Y CB 2.120 40.023 38.460 -0.930 0.000 1.248 180 Y HN 0.396 nan 8.280 nan 0.000 0.489 181 T N 3.106 117.622 114.554 -0.063 0.000 2.982 181 T HA 0.634 4.984 4.350 0.000 0.000 0.321 181 T C -1.708 173.101 174.700 0.182 0.000 1.229 181 T CA -0.739 61.408 62.100 0.079 0.000 1.044 181 T CB 1.438 70.343 68.868 0.063 0.000 1.184 181 T HN 0.516 nan 8.240 nan 0.000 0.477 182 L N -0.766 120.605 121.223 0.246 0.000 2.720 182 L HA 1.012 5.352 4.340 0.000 0.000 0.261 182 L C -0.996 176.018 176.870 0.239 0.000 1.046 182 L CA -0.738 54.250 54.840 0.247 0.000 0.886 182 L CB 1.498 43.726 42.059 0.283 0.000 1.493 182 L HN 0.530 nan 8.230 nan 0.000 0.407 183 S N -0.370 115.505 115.700 0.292 0.000 2.599 183 S HA 0.874 5.344 4.470 0.000 0.000 0.287 183 S C -1.219 173.637 174.600 0.427 0.000 1.105 183 S CA -0.544 57.846 58.200 0.316 0.000 0.899 183 S CB 1.838 65.200 63.200 0.269 0.000 1.100 183 S HN 0.932 nan 8.310 nan 0.000 0.482 184 S N 1.279 117.215 115.700 0.393 0.000 2.536 184 S HA 0.786 5.256 4.470 0.000 0.000 0.287 184 S C -0.956 173.902 174.600 0.429 0.000 1.101 184 S CA -0.510 57.934 58.200 0.406 0.000 0.950 184 S CB 1.129 64.597 63.200 0.447 0.000 1.056 184 S HN 0.853 nan 8.310 nan 0.000 0.481 185 S N 2.584 118.407 115.700 0.205 0.000 2.568 185 S HA 0.861 5.331 4.470 0.000 0.000 0.293 185 S C -1.043 173.276 174.600 -0.468 0.000 1.089 185 S CA -0.693 57.477 58.200 -0.049 0.000 0.945 185 S CB 1.549 64.818 63.200 0.115 0.000 1.077 185 S HN 1.067 nan 8.310 nan 0.000 0.485 186 V N 1.394 120.862 119.914 -0.744 0.000 2.925 186 V HA 0.794 4.914 4.120 0.000 0.000 0.311 186 V C -1.225 174.541 176.094 -0.546 0.000 1.104 186 V CA -0.132 61.655 62.300 -0.856 0.000 0.954 186 V CB 2.373 33.318 31.823 -1.462 0.000 1.022 186 V HN 1.136 nan 8.190 nan 0.000 0.427 187 T N 5.678 119.985 114.554 -0.412 0.000 2.847 187 T HA 0.626 4.976 4.350 0.000 0.000 0.291 187 T C -0.576 173.994 174.700 -0.217 0.000 0.998 187 T CA -0.254 61.681 62.100 -0.276 0.000 0.967 187 T CB 1.175 69.925 68.868 -0.197 0.000 0.954 187 T HN 1.060 nan 8.240 nan 0.000 0.441 188 V N 1.913 121.717 119.914 -0.184 0.000 3.113 188 V HA 0.837 4.957 4.120 0.000 0.000 0.316 188 V C -3.015 173.050 176.094 -0.048 0.000 1.125 188 V CA -3.444 58.793 62.300 -0.105 0.000 1.026 188 V CB 1.533 33.307 31.823 -0.082 0.000 1.080 188 V HN 0.420 nan 8.190 nan 0.000 0.444 189 P HA 0.183 nan 4.420 nan 0.000 0.268 189 P C 0.937 178.268 177.300 0.051 0.000 1.205 189 P CA 0.495 63.603 63.100 0.013 0.000 0.771 189 P CB 0.886 32.597 31.700 0.018 0.000 0.858 190 S N 1.205 116.939 115.700 0.057 0.000 2.382 190 S HA -0.185 4.285 4.470 0.000 0.000 0.228 190 S C 1.839 176.511 174.600 0.120 0.000 1.027 190 S CA 1.673 59.935 58.200 0.103 0.000 0.991 190 S CB -1.479 61.768 63.200 0.078 0.000 0.823 190 S HN 0.537 nan 8.310 nan 0.000 0.469 191 S N 2.724 118.469 115.700 0.076 0.000 2.402 191 S HA -0.129 4.341 4.470 0.000 0.000 0.229 191 S C 2.078 176.721 174.600 0.072 0.000 1.021 191 S CA 1.200 59.436 58.200 0.060 0.000 0.974 191 S CB -1.100 62.122 63.200 0.037 0.000 0.800 191 S HN 0.822 nan 8.310 nan 0.000 0.484 192 S N -0.717 115.039 115.700 0.093 0.000 2.423 192 S HA -0.004 4.466 4.470 0.000 0.000 0.231 192 S C 0.212 174.919 174.600 0.177 0.000 1.014 192 S CA 0.027 58.291 58.200 0.107 0.000 0.965 192 S CB -0.596 62.660 63.200 0.093 0.000 0.785 192 S HN 0.781 nan 8.310 nan 0.000 0.495 193 W N 2.858 124.158 121.300 0.000 0.000 2.666 193 W HA 0.583 5.243 4.660 0.000 0.000 0.334 193 W C -2.590 173.935 176.519 0.009 0.000 1.051 193 W CA -2.172 55.177 57.345 0.007 0.000 1.224 193 W CB 1.802 31.264 29.460 0.004 0.000 1.405 193 W HN -0.142 nan 8.180 nan 0.000 0.513 194 P HA 0.008 nan 4.420 nan 0.000 0.258 194 P C 0.998 178.096 177.300 -0.337 0.000 1.416 194 P CA 0.581 63.078 63.100 -1.006 0.000 0.927 194 P CB 0.260 31.061 31.700 -1.500 0.000 1.444 195 S N -0.670 114.933 115.700 -0.163 0.000 2.370 195 S HA -0.110 4.360 4.470 0.000 0.000 0.226 195 S C 1.032 175.620 174.600 -0.021 0.000 1.033 195 S CA 1.151 59.305 58.200 -0.077 0.000 1.011 195 S CB -1.206 61.971 63.200 -0.037 0.000 0.852 195 S HN 0.351 nan 8.310 nan 0.000 0.457 196 E N 2.022 122.243 120.200 0.034 0.000 2.156 196 E HA 0.524 4.874 4.350 0.000 0.000 0.279 196 E C 0.204 176.892 176.600 0.147 0.000 0.965 196 E CA -0.384 56.064 56.400 0.079 0.000 0.789 196 E CB 0.561 30.316 29.700 0.092 0.000 1.098 196 E HN 0.579 nan 8.360 nan 0.000 0.397 197 T N -1.464 113.169 114.554 0.132 0.000 2.802 197 T HA 0.454 4.804 4.350 0.000 0.000 0.305 197 T C 0.167 175.025 174.700 0.263 0.000 1.053 197 T CA -0.228 61.991 62.100 0.199 0.000 1.058 197 T CB 0.789 69.738 68.868 0.135 0.000 0.988 197 T HN 0.635 nan 8.240 nan 0.000 0.539 198 V N 2.357 122.470 119.914 0.332 0.000 2.524 198 V HA 0.529 4.649 4.120 0.000 0.000 0.297 198 V C -0.172 176.109 176.094 0.312 0.000 1.035 198 V CA -0.765 61.716 62.300 0.301 0.000 0.867 198 V CB 1.919 33.868 31.823 0.210 0.000 1.004 198 V HN 1.229 nan 8.190 nan 0.000 0.426 199 T N 3.158 117.872 114.554 0.267 0.000 2.893 199 T HA 0.515 4.865 4.350 0.000 0.000 0.291 199 T C -0.387 174.271 174.700 -0.069 0.000 1.028 199 T CA -0.520 61.655 62.100 0.123 0.000 0.995 199 T CB 1.692 70.593 68.868 0.055 0.000 1.051 199 T HN 0.952 nan 8.240 nan 0.000 0.470 200 C N 2.266 121.324 119.300 -0.403 0.000 2.382 200 C HA 0.807 5.267 4.460 0.000 0.000 0.327 200 C C -0.393 174.293 174.990 -0.507 0.000 1.250 200 C CA -1.085 57.359 59.018 -0.956 0.000 1.707 200 C CB -0.631 26.150 27.740 -1.597 0.000 2.272 200 C HN 0.915 nan 8.230 nan 0.000 0.506 201 N N 1.663 120.090 118.700 -0.455 0.000 2.372 201 N HA 0.648 5.388 4.740 0.000 0.000 0.291 201 N C -1.263 174.090 175.510 -0.262 0.000 1.024 201 N CA -0.588 52.303 53.050 -0.266 0.000 0.873 201 N CB 1.979 40.358 38.487 -0.180 0.000 1.206 201 N HN 0.629 nan 8.380 nan 0.000 0.486 202 V N 1.173 120.967 119.914 -0.201 0.000 2.409 202 V HA 0.693 4.813 4.120 0.000 0.000 0.290 202 V C -0.426 175.591 176.094 -0.128 0.000 1.017 202 V CA -0.827 61.365 62.300 -0.179 0.000 0.841 202 V CB 1.094 32.804 31.823 -0.189 0.000 1.003 202 V HN 0.836 nan 8.190 nan 0.000 0.426 203 A N 3.298 126.050 122.820 -0.113 0.000 2.292 203 A HA 0.663 4.983 4.320 0.000 0.000 0.319 203 A C -0.344 177.207 177.584 -0.055 0.000 1.206 203 A CA -0.417 51.574 52.037 -0.077 0.000 0.835 203 A CB 0.437 19.392 19.000 -0.076 0.000 1.164 203 A HN 0.963 nan 8.150 nan 0.000 0.505 204 H N 4.580 123.562 119.070 -0.148 0.000 2.645 204 H HA 0.271 4.827 4.556 0.000 0.000 0.257 204 H C -2.250 173.019 175.328 -0.099 0.000 1.269 204 H CA -1.841 54.108 56.048 -0.164 0.000 1.409 204 H CB 1.386 31.046 29.762 -0.171 0.000 1.434 204 H HN 0.386 nan 8.280 nan 0.000 0.505 205 P HA -0.217 nan 4.420 nan 0.000 0.217 205 P C 1.402 178.518 177.300 -0.308 0.000 1.158 205 P CA 2.191 65.138 63.100 -0.254 0.000 0.887 205 P CB 0.174 31.761 31.700 -0.189 0.000 0.792 206 A N -0.555 121.961 122.820 -0.506 0.000 2.076 206 A HA -0.152 4.168 4.320 0.000 0.000 0.220 206 A C 2.010 179.470 177.584 -0.207 0.000 1.160 206 A CA 2.155 53.988 52.037 -0.341 0.000 0.653 206 A CB -1.163 17.637 19.000 -0.334 0.000 0.801 206 A HN 0.378 nan 8.150 nan 0.000 0.455 207 S N -2.861 112.700 115.700 -0.230 0.000 2.629 207 S HA 0.312 4.782 4.470 0.000 0.000 0.236 207 S C 0.489 175.081 174.600 -0.013 0.000 1.010 207 S CA 0.692 58.886 58.200 -0.011 0.000 0.981 207 S CB -0.166 63.140 63.200 0.178 0.000 0.919 207 S HN 0.708 nan 8.310 nan 0.000 0.514 208 S N 1.552 117.213 115.700 -0.065 0.000 3.581 208 S HA -0.138 4.332 4.470 0.000 0.000 0.354 208 S C 0.340 174.930 174.600 -0.017 0.000 1.059 208 S CA 1.041 59.216 58.200 -0.042 0.000 1.060 208 S CB -2.510 60.675 63.200 -0.025 0.000 0.908 208 S HN 1.184 nan 8.310 nan 0.000 0.475 209 T N -1.485 113.068 114.554 -0.002 0.000 2.885 209 T HA 0.749 5.099 4.350 0.000 0.000 0.285 209 T C -0.845 173.851 174.700 -0.007 0.000 1.019 209 T CA -0.864 61.242 62.100 0.011 0.000 1.010 209 T CB 2.475 71.370 68.868 0.046 0.000 1.022 209 T HN 0.344 nan 8.240 nan 0.000 0.466 210 K N 1.720 122.107 120.400 -0.023 0.000 2.581 210 K HA 0.586 4.906 4.320 0.000 0.000 0.249 210 K C -1.381 175.190 176.600 -0.050 0.000 0.966 210 K CA -0.844 55.417 56.287 -0.044 0.000 0.811 210 K CB 1.974 34.446 32.500 -0.046 0.000 1.223 210 K HN 0.813 nan 8.250 nan 0.000 0.438 211 V N -0.388 119.484 119.914 -0.070 0.000 2.962 211 V HA 0.656 4.776 4.120 0.000 0.000 0.313 211 V C -1.077 174.961 176.094 -0.094 0.000 1.099 211 V CA -0.795 61.462 62.300 -0.071 0.000 0.971 211 V CB 1.980 33.760 31.823 -0.071 0.000 1.028 211 V HN 0.697 nan 8.190 nan 0.000 0.430 212 D N 1.813 122.168 120.400 -0.076 0.000 2.326 212 D HA 0.839 5.479 4.640 0.000 0.000 0.248 212 D C -0.052 176.207 176.300 -0.069 0.000 1.001 212 D CA 0.025 53.974 54.000 -0.084 0.000 0.961 212 D CB 1.971 42.739 40.800 -0.053 0.000 1.183 212 D HN 1.169 nan 8.370 nan 0.000 0.502 213 K N 0.877 121.234 120.400 -0.071 0.000 2.651 213 K HA 0.298 4.618 4.320 0.000 0.000 0.259 213 K C -0.608 176.003 176.600 0.018 0.000 1.017 213 K CA -0.877 55.395 56.287 -0.025 0.000 0.897 213 K CB 1.018 33.493 32.500 -0.042 0.000 1.262 213 K HN 0.393 nan 8.250 nan 0.000 0.460 214 K N 2.329 122.766 120.400 0.063 0.000 2.298 214 K HA 0.451 4.771 4.320 0.000 0.000 0.280 214 K C -0.344 176.362 176.600 0.176 0.000 1.032 214 K CA -0.637 55.721 56.287 0.119 0.000 0.958 214 K CB 0.485 33.050 32.500 0.108 0.000 0.978 214 K HN 0.552 nan 8.250 nan 0.000 0.472 215 I N 6.675 127.404 120.570 0.265 0.000 2.310 215 I HA 0.109 4.279 4.170 0.000 0.000 0.287 215 I C 0.028 176.456 176.117 0.518 0.000 1.073 215 I CA -0.598 60.899 61.300 0.329 0.000 1.216 215 I CB 0.247 38.415 38.000 0.279 0.000 1.415 215 I HN 0.352 nan 8.210 nan 0.000 0.480 216 V N 5.745 125.886 119.914 0.378 0.000 2.732 216 V HA 0.716 4.836 4.120 0.000 0.000 0.310 216 V C -2.316 173.971 176.094 0.322 0.000 1.053 216 V CA -2.045 60.434 62.300 0.297 0.000 0.957 216 V CB 1.355 33.250 31.823 0.120 0.000 1.018 216 V HN 0.497 nan 8.190 nan 0.000 0.452 217 P HA 0.191 nan 4.420 nan 0.000 0.268 217 P C -0.471 176.892 177.300 0.105 0.000 1.205 217 P CA -0.168 63.002 63.100 0.118 0.000 0.771 217 P CB 0.416 32.007 31.700 -0.182 0.000 0.858 218 R N 0.985 121.566 120.500 0.134 0.000 2.502 218 R HA 0.227 4.567 4.340 0.000 0.000 0.292 218 R C 1.054 177.383 176.300 0.049 0.000 0.998 218 R CA 0.482 56.635 56.100 0.089 0.000 1.056 218 R CB -0.515 29.837 30.300 0.087 0.000 0.939 218 R HN 0.613 nan 8.270 nan 0.000 0.411 219 D N 0.000 120.422 120.400 0.037 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.012 54.000 0.020 0.000 0.868 219 D CB 0.000 40.811 40.800 0.019 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683