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 2uy7_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSMTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLE PGAKSMVRLS TTPDISKLPQ DRESLFYFNL REIPPRSEKA DATA SEQUENCE NVLQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VMLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVKKE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.401 177.584 -0.304 0.000 1.274 1 A CA 0.000 51.745 52.037 -0.486 0.000 0.836 1 A CB 0.000 18.189 19.000 -1.351 0.000 0.831 2 V N 3.171 122.949 119.914 -0.227 0.000 2.530 2 V HA 0.548 4.668 4.120 0.000 0.000 0.282 2 V C 0.448 176.516 176.094 -0.043 0.000 1.048 2 V CA 0.629 62.877 62.300 -0.087 0.000 0.997 2 V CB 0.970 32.788 31.823 -0.008 0.000 0.987 2 V HN 0.865 nan 8.190 nan 0.000 0.477 3 S N 5.197 120.885 115.700 -0.020 0.000 2.632 3 S HA 0.776 5.246 4.470 0.000 0.000 0.289 3 S C -0.889 173.728 174.600 0.027 0.000 1.115 3 S CA -0.859 57.341 58.200 -0.000 0.000 0.889 3 S CB 1.926 65.120 63.200 -0.011 0.000 1.116 3 S HN 0.505 nan 8.310 nan 0.000 0.486 4 L N 0.843 122.090 121.223 0.041 0.000 2.365 4 L HA 0.479 4.819 4.340 0.000 0.000 0.267 4 L C 0.386 177.277 176.870 0.036 0.000 1.033 4 L CA -0.604 54.272 54.840 0.060 0.000 0.802 4 L CB 1.695 43.813 42.059 0.098 0.000 1.267 4 L HN 1.062 nan 8.230 nan 0.000 0.457 5 D N 0.005 120.421 120.400 0.026 0.000 2.367 5 D HA 0.006 4.646 4.640 0.000 0.000 0.207 5 D C 0.266 176.581 176.300 0.025 0.000 1.034 5 D CA 0.109 54.120 54.000 0.018 0.000 0.861 5 D CB 0.404 41.208 40.800 0.007 0.000 0.943 5 D HN 0.375 nan 8.370 nan 0.000 0.515 6 R N -0.714 119.803 120.500 0.028 0.000 2.799 6 R HA 0.394 4.734 4.340 0.000 0.000 0.270 6 R C 0.223 176.552 176.300 0.048 0.000 1.010 6 R CA -0.332 55.791 56.100 0.039 0.000 0.916 6 R CB 0.098 30.416 30.300 0.031 0.000 1.228 6 R HN -0.095 nan 8.270 nan 0.000 0.469 7 T N -1.825 112.763 114.554 0.057 0.000 3.081 7 T HA 0.155 4.505 4.350 0.000 0.000 0.250 7 T C 0.480 175.220 174.700 0.066 0.000 1.100 7 T CA -0.137 62.001 62.100 0.063 0.000 1.038 7 T CB -0.112 68.796 68.868 0.067 0.000 0.962 7 T HN 0.684 nan 8.240 nan 0.000 0.516 8 R N 0.053 120.589 120.500 0.061 0.000 2.663 8 R HA 0.755 5.095 4.340 0.000 0.000 0.267 8 R C -2.174 174.147 176.300 0.035 0.000 1.038 8 R CA -0.806 55.323 56.100 0.048 0.000 0.886 8 R CB 1.051 31.447 30.300 0.160 0.000 1.249 8 R HN 0.099 nan 8.270 nan 0.000 0.463 9 A N 1.700 124.515 122.820 -0.009 0.000 2.355 9 A HA 0.647 4.967 4.320 0.000 0.000 0.317 9 A C -0.972 176.673 177.584 0.102 0.000 1.094 9 A CA -0.778 51.264 52.037 0.008 0.000 0.764 9 A CB 1.981 20.942 19.000 -0.065 0.000 1.230 9 A HN 0.393 nan 8.150 nan 0.000 0.448 10 V N 2.393 122.380 119.914 0.123 0.000 2.384 10 V HA 0.357 4.477 4.120 0.000 0.000 0.287 10 V C -0.869 175.305 176.094 0.133 0.000 1.020 10 V CA -0.206 62.207 62.300 0.188 0.000 0.850 10 V CB 1.030 32.925 31.823 0.120 0.000 0.987 10 V HN 0.776 nan 8.190 nan 0.000 0.436 11 F N 4.421 124.405 119.950 0.056 0.000 2.334 11 F HA 0.398 4.926 4.527 0.000 0.000 0.367 11 F C 0.552 176.320 175.800 -0.054 0.000 1.115 11 F CA -0.647 57.366 58.000 0.022 0.000 1.116 11 F CB 0.725 39.779 39.000 0.088 0.000 1.230 11 F HN 0.582 nan 8.300 nan 0.000 0.484 12 D N 4.526 124.747 120.400 -0.299 0.000 2.363 12 D HA 0.051 4.691 4.640 0.000 0.000 0.263 12 D C 1.356 177.558 176.300 -0.162 0.000 1.258 12 D CA 0.381 54.250 54.000 -0.218 0.000 0.907 12 D CB 1.526 42.193 40.800 -0.222 0.000 1.107 12 D HN 0.792 nan 8.370 nan 0.000 0.495 13 G N 2.589 111.313 108.800 -0.127 0.000 2.535 13 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 13 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 13 G C 1.396 176.331 174.900 0.059 0.000 1.122 13 G CA 0.859 45.943 45.100 -0.027 0.000 0.769 13 G HN 0.548 nan 8.290 nan 0.000 0.549 14 S N -0.447 115.244 115.700 -0.015 0.000 2.489 14 S HA 0.120 4.590 4.470 0.000 0.000 0.228 14 S C 0.710 175.314 174.600 0.006 0.000 0.995 14 S CA 0.213 58.413 58.200 0.000 0.000 0.934 14 S CB 0.265 63.451 63.200 -0.024 0.000 0.771 14 S HN 0.271 nan 8.310 nan 0.000 0.522 15 E N 1.087 121.272 120.200 -0.026 0.000 2.232 15 E HA 0.420 4.770 4.350 0.000 0.000 0.265 15 E C 0.042 176.691 176.600 0.080 0.000 1.001 15 E CA -0.578 55.799 56.400 -0.039 0.000 0.870 15 E CB 0.932 30.529 29.700 -0.172 0.000 1.175 15 E HN 0.176 nan 8.360 nan 0.000 0.407 16 K N -0.008 120.450 120.400 0.096 0.000 2.358 16 K HA 0.134 4.454 4.320 0.000 0.000 0.197 16 K C 0.290 177.066 176.600 0.293 0.000 1.025 16 K CA 0.124 56.534 56.287 0.205 0.000 1.104 16 K CB 0.542 33.113 32.500 0.118 0.000 0.855 16 K HN 0.507 nan 8.250 nan 0.000 0.531 17 S N 0.163 115.964 115.700 0.169 0.000 2.611 17 S HA 0.564 5.035 4.470 0.000 0.000 0.270 17 S C -1.003 173.555 174.600 -0.070 0.000 1.131 17 S CA -1.122 57.189 58.200 0.185 0.000 0.826 17 S CB 1.468 64.744 63.200 0.126 0.000 1.095 17 S HN 0.178 nan 8.310 nan 0.000 0.461 18 M N 0.135 119.728 119.600 -0.011 0.000 2.721 18 M HA 0.758 5.238 4.480 0.000 0.000 0.271 18 M C -1.563 174.715 176.300 -0.037 0.000 1.259 18 M CA -0.464 54.772 55.300 -0.108 0.000 0.835 18 M CB 1.655 34.107 32.600 -0.246 0.000 1.689 18 M HN 0.585 nan 8.290 nan 0.000 0.470 19 T N 1.576 116.094 114.554 -0.061 0.000 2.887 19 T HA 0.797 5.147 4.350 0.000 0.000 0.288 19 T C -1.582 173.067 174.700 -0.085 0.000 1.021 19 T CA -0.499 61.568 62.100 -0.055 0.000 1.000 19 T CB 1.536 70.385 68.868 -0.033 0.000 1.034 19 T HN 0.484 nan 8.240 nan 0.000 0.467 20 L N 3.233 124.391 121.223 -0.107 0.000 2.385 20 L HA 0.477 4.817 4.340 0.000 0.000 0.273 20 L C -0.411 176.421 176.870 -0.065 0.000 0.990 20 L CA -0.696 54.065 54.840 -0.132 0.000 0.821 20 L CB 1.893 43.773 42.059 -0.299 0.000 1.279 20 L HN 0.535 nan 8.230 nan 0.000 0.412 21 D N 3.605 123.983 120.400 -0.037 0.000 2.308 21 D HA 0.526 5.166 4.640 0.000 0.000 0.251 21 D C -0.013 176.294 176.300 0.011 0.000 1.127 21 D CA 0.131 54.127 54.000 -0.007 0.000 0.876 21 D CB 1.412 42.210 40.800 -0.004 0.000 1.176 21 D HN 0.469 nan 8.370 nan 0.000 0.446 22 I N -1.733 118.853 120.570 0.026 0.000 2.957 22 I HA 0.742 4.912 4.170 0.000 0.000 0.310 22 I C -0.476 175.657 176.117 0.027 0.000 1.063 22 I CA -0.795 60.529 61.300 0.040 0.000 1.033 22 I CB 2.381 40.421 38.000 0.068 0.000 1.230 22 I HN 0.191 nan 8.210 nan 0.000 0.447 23 S N 2.289 118.001 115.700 0.019 0.000 2.556 23 S HA 0.428 4.899 4.470 0.000 0.000 0.271 23 S C -1.529 173.063 174.600 -0.013 0.000 1.135 23 S CA -0.737 57.466 58.200 0.006 0.000 0.858 23 S CB 1.746 64.945 63.200 -0.001 0.000 1.114 23 S HN 0.833 nan 8.310 nan 0.000 0.468 24 N N 2.309 120.999 118.700 -0.016 0.000 2.546 24 N HA 0.289 5.029 4.740 0.000 0.000 0.238 24 N C -0.339 175.132 175.510 -0.064 0.000 0.984 24 N CA -0.397 52.621 53.050 -0.053 0.000 0.935 24 N CB 0.905 39.389 38.487 -0.004 0.000 1.122 24 N HN 0.617 nan 8.380 nan 0.000 0.510 25 D N 1.559 121.901 120.400 -0.097 0.000 2.349 25 D HA -0.055 4.585 4.640 0.000 0.000 0.224 25 D C -0.087 176.166 176.300 -0.078 0.000 1.029 25 D CA 0.380 54.336 54.000 -0.073 0.000 0.879 25 D CB -0.005 40.755 40.800 -0.067 0.000 0.906 25 D HN 0.582 nan 8.370 nan 0.000 0.528 26 N N 1.177 119.810 118.700 -0.111 0.000 2.434 26 N HA 0.047 4.787 4.740 0.000 0.000 0.272 26 N C 0.916 176.427 175.510 0.002 0.000 1.040 26 N CA -0.441 52.570 53.050 -0.065 0.000 0.956 26 N CB 0.726 39.150 38.487 -0.105 0.000 1.108 26 N HN -0.112 nan 8.380 nan 0.000 0.481 27 K N 2.088 122.497 120.400 0.016 0.000 2.410 27 K HA 0.124 4.444 4.320 0.000 0.000 0.200 27 K C 0.326 176.950 176.600 0.040 0.000 1.023 27 K CA 0.365 56.667 56.287 0.025 0.000 1.149 27 K CB 0.421 32.930 32.500 0.015 0.000 0.859 27 K HN 0.615 nan 8.250 nan 0.000 0.514 28 Q N -0.141 119.697 119.800 0.062 0.000 2.404 28 Q HA 0.234 4.575 4.340 0.000 0.000 0.262 28 Q C -0.491 175.559 176.000 0.083 0.000 0.846 28 Q CA -0.211 55.631 55.803 0.064 0.000 0.978 28 Q CB 0.769 29.542 28.738 0.059 0.000 1.156 28 Q HN 0.100 nan 8.270 nan 0.000 0.548 29 L N 1.569 122.875 121.223 0.140 0.000 2.371 29 L HA 0.532 4.872 4.340 0.000 0.000 0.262 29 L C -2.569 174.434 176.870 0.221 0.000 1.006 29 L CA -2.441 52.484 54.840 0.143 0.000 0.818 29 L CB 1.676 43.803 42.059 0.114 0.000 1.354 29 L HN -0.116 nan 8.230 nan 0.000 0.415 30 P HA 0.295 nan 4.420 nan 0.000 0.279 30 P C -1.608 175.770 177.300 0.130 0.000 1.239 30 P CA -0.200 62.984 63.100 0.140 0.000 0.789 30 P CB 0.885 32.619 31.700 0.056 0.000 0.933 31 Y N 0.368 120.681 120.300 0.021 0.000 2.512 31 Y HA 0.385 4.935 4.550 0.000 0.000 0.348 31 Y C 0.470 176.387 175.900 0.029 0.000 0.990 31 Y CA -0.858 57.257 58.100 0.024 0.000 1.033 31 Y CB 1.875 40.350 38.460 0.025 0.000 1.259 31 Y HN 0.130 nan 8.280 nan 0.000 0.461 32 L N 2.613 123.925 121.223 0.149 0.000 2.379 32 L HA 0.840 5.180 4.340 0.000 0.000 0.269 32 L C -0.230 176.724 176.870 0.140 0.000 1.084 32 L CA -1.079 53.829 54.840 0.112 0.000 0.802 32 L CB 1.214 43.312 42.059 0.065 0.000 1.175 32 L HN 0.721 nan 8.230 nan 0.000 0.448 33 A N 2.340 125.231 122.820 0.118 0.000 2.353 33 A HA 0.590 4.910 4.320 0.000 0.000 0.299 33 A C -0.904 176.755 177.584 0.124 0.000 1.089 33 A CA -0.582 51.526 52.037 0.119 0.000 0.736 33 A CB 1.235 20.299 19.000 0.107 0.000 1.195 33 A HN 0.745 nan 8.150 nan 0.000 0.447 34 Q N 0.698 120.590 119.800 0.153 0.000 2.274 34 Q HA 0.732 5.072 4.340 0.000 0.000 0.260 34 Q C -0.425 175.696 176.000 0.203 0.000 0.974 34 Q CA -0.685 55.246 55.803 0.214 0.000 0.876 34 Q CB 2.410 31.319 28.738 0.286 0.000 1.297 34 Q HN 0.916 nan 8.270 nan 0.000 0.446 35 A N 2.189 125.143 122.820 0.224 0.000 2.422 35 A HA 0.819 5.139 4.320 0.000 0.000 0.302 35 A C -1.853 175.854 177.584 0.205 0.000 1.041 35 A CA -0.558 51.492 52.037 0.021 0.000 0.708 35 A CB 0.833 19.912 19.000 0.132 0.000 1.257 35 A HN 0.796 nan 8.150 nan 0.000 0.414 36 W N 1.526 122.705 121.300 -0.202 0.000 3.005 36 W HA 0.768 5.428 4.660 0.000 0.000 0.343 36 W C -1.969 174.502 176.519 -0.079 0.000 1.243 36 W CA -0.945 56.349 57.345 -0.085 0.000 1.186 36 W CB 0.614 30.036 29.460 -0.064 0.000 1.453 36 W HN 0.451 nan 8.180 nan 0.000 0.575 37 I N 1.850 122.538 120.570 0.196 0.000 2.525 37 I HA 0.482 4.652 4.170 0.000 0.000 0.301 37 I C -0.329 175.947 176.117 0.265 0.000 0.992 37 I CA -1.182 60.203 61.300 0.143 0.000 1.162 37 I CB 1.377 39.443 38.000 0.110 0.000 1.332 37 I HN 0.657 nan 8.210 nan 0.000 0.458 38 E N 3.017 123.376 120.200 0.264 0.000 2.288 38 E HA 0.305 4.655 4.350 0.000 0.000 0.268 38 E C -0.591 176.222 176.600 0.355 0.000 0.885 38 E CA -0.737 55.839 56.400 0.294 0.000 0.767 38 E CB 2.610 32.449 29.700 0.232 0.000 1.220 38 E HN 0.683 nan 8.360 nan 0.000 0.427 39 N N 0.612 119.458 118.700 0.243 0.000 2.322 39 N HA -0.028 4.712 4.740 0.000 0.000 0.270 39 N C 0.842 176.378 175.510 0.044 0.000 1.286 39 N CA -0.254 52.843 53.050 0.078 0.000 0.948 39 N CB 0.656 39.161 38.487 0.031 0.000 1.164 39 N HN 0.628 nan 8.380 nan 0.000 0.551 40 E N -0.172 119.942 120.200 -0.142 0.000 2.219 40 E HA -0.242 4.108 4.350 0.000 0.000 0.198 40 E C 0.290 176.968 176.600 0.129 0.000 0.998 40 E CA 1.311 57.698 56.400 -0.022 0.000 0.818 40 E CB -0.393 29.255 29.700 -0.088 0.000 0.741 40 E HN 0.504 nan 8.360 nan 0.000 0.477 41 N N 0.961 119.701 118.700 0.067 0.000 2.313 41 N HA 0.000 4.741 4.740 0.000 0.000 0.207 41 N C -0.433 175.084 175.510 0.012 0.000 1.141 41 N CA 0.298 53.375 53.050 0.045 0.000 0.830 41 N CB 0.500 39.000 38.487 0.023 0.000 1.008 41 N HN 0.272 nan 8.380 nan 0.000 0.481 42 Q N -0.109 119.704 119.800 0.022 0.000 2.475 42 Q HA -0.196 4.144 4.340 0.000 0.000 0.280 42 Q C -1.072 174.936 176.000 0.012 0.000 1.234 42 Q CA 0.879 56.632 55.803 -0.083 0.000 0.873 42 Q CB -1.567 27.002 28.738 -0.282 0.000 1.256 42 Q HN 0.538 nan 8.270 nan 0.000 0.475 43 E N 0.787 121.025 120.200 0.063 0.000 2.151 43 E HA 0.295 4.645 4.350 0.000 0.000 0.275 43 E C -0.488 176.184 176.600 0.119 0.000 0.936 43 E CA -0.729 55.712 56.400 0.068 0.000 0.777 43 E CB 1.145 30.872 29.700 0.045 0.000 1.108 43 E HN 0.040 nan 8.360 nan 0.000 0.401 44 K N 3.211 123.685 120.400 0.125 0.000 2.511 44 K HA 0.048 4.368 4.320 0.000 0.000 0.280 44 K C 0.183 176.857 176.600 0.123 0.000 1.008 44 K CA 0.502 56.887 56.287 0.163 0.000 1.050 44 K CB 0.018 32.538 32.500 0.032 0.000 0.889 44 K HN 0.493 nan 8.250 nan 0.000 0.484 45 I N 0.703 121.371 120.570 0.163 0.000 2.436 45 I HA 0.246 4.416 4.170 0.000 0.000 0.289 45 I C -0.009 176.165 176.117 0.095 0.000 1.010 45 I CA -0.792 60.577 61.300 0.116 0.000 1.098 45 I CB 1.268 39.353 38.000 0.142 0.000 1.266 45 I HN 0.392 nan 8.210 nan 0.000 0.434 46 I N 3.456 124.058 120.570 0.053 0.000 3.939 46 I HA 0.009 4.179 4.170 0.000 0.000 0.313 46 I C 1.702 177.833 176.117 0.025 0.000 1.274 46 I CA 0.788 62.111 61.300 0.038 0.000 1.301 46 I CB 0.271 38.278 38.000 0.011 0.000 1.105 46 I HN 0.820 nan 8.210 nan 0.000 0.427 47 T N -1.439 113.126 114.554 0.019 0.000 3.269 47 T HA 0.717 5.067 4.350 0.000 0.000 0.269 47 T C 0.606 175.304 174.700 -0.004 0.000 0.993 47 T CA -0.047 62.057 62.100 0.007 0.000 0.909 47 T CB -0.244 68.627 68.868 0.005 0.000 1.115 47 T HN 0.434 nan 8.240 nan 0.000 0.543 48 G N 2.732 111.524 108.800 -0.013 0.000 2.525 48 G HA2 0.007 3.967 3.960 0.000 0.000 0.685 48 G HA3 0.007 3.967 3.960 0.000 0.000 0.685 48 G C -2.300 172.581 174.900 -0.031 0.000 1.290 48 G CA -0.386 44.684 45.100 -0.050 0.000 0.915 48 G HN 0.084 nan 8.290 nan 0.000 0.548 49 P HA 0.212 nan 4.420 nan 0.000 0.241 49 P C 0.320 177.425 177.300 -0.324 0.000 1.191 49 P CA 0.705 63.699 63.100 -0.176 0.000 0.771 49 P CB 0.337 31.933 31.700 -0.173 0.000 0.929 50 V N 3.123 122.795 119.914 -0.404 0.000 2.540 50 V HA 0.382 4.502 4.120 0.000 0.000 0.302 50 V C 0.243 176.191 176.094 -0.243 0.000 1.035 50 V CA -0.887 61.123 62.300 -0.483 0.000 0.873 50 V CB 2.403 33.722 31.823 -0.839 0.000 0.992 50 V HN 0.009 nan 8.190 nan 0.000 0.428 51 I N 2.055 122.534 120.570 -0.152 0.000 2.828 51 I HA 0.981 5.151 4.170 0.000 0.000 0.302 51 I C -0.452 175.678 176.117 0.022 0.000 1.101 51 I CA -1.030 60.248 61.300 -0.036 0.000 1.031 51 I CB 2.067 40.060 38.000 -0.012 0.000 1.231 51 I HN 0.643 nan 8.210 nan 0.000 0.427 52 A N 3.657 126.532 122.820 0.092 0.000 2.318 52 A HA 0.806 5.126 4.320 0.000 0.000 0.324 52 A C -0.136 177.527 177.584 0.131 0.000 1.170 52 A CA -0.330 51.799 52.037 0.153 0.000 0.810 52 A CB 0.857 20.026 19.000 0.281 0.000 1.198 52 A HN 1.030 nan 8.150 nan 0.000 0.484 53 T N 0.902 115.524 114.554 0.113 0.000 2.916 53 T HA 0.794 5.144 4.350 0.000 0.000 0.298 53 T C -3.243 171.513 174.700 0.092 0.000 1.031 53 T CA -1.817 60.338 62.100 0.093 0.000 0.993 53 T CB 2.219 71.126 68.868 0.065 0.000 1.045 53 T HN 0.414 nan 8.240 nan 0.000 0.454 54 P HA 0.356 nan 4.420 nan 0.000 0.281 54 P C -2.010 175.355 177.300 0.108 0.000 1.249 54 P CA -1.735 61.416 63.100 0.084 0.000 0.810 54 P CB 1.128 32.869 31.700 0.069 0.000 1.008 55 P HA -0.075 nan 4.420 nan 0.000 0.217 55 P C 0.577 177.952 177.300 0.125 0.000 1.150 55 P CA 1.197 64.371 63.100 0.124 0.000 0.832 55 P CB 0.362 32.115 31.700 0.089 0.000 0.787 56 V N -0.264 119.705 119.914 0.092 0.000 2.925 56 V HA 0.515 4.635 4.120 0.000 0.000 0.311 56 V C -1.639 174.499 176.094 0.074 0.000 1.104 56 V CA -0.706 61.645 62.300 0.086 0.000 0.954 56 V CB 2.201 34.061 31.823 0.062 0.000 1.022 56 V HN 0.207 nan 8.190 nan 0.000 0.427 57 Q N 4.701 124.547 119.800 0.076 0.000 2.522 57 Q HA 0.567 4.907 4.340 0.000 0.000 0.285 57 Q C -1.379 174.662 176.000 0.069 0.000 0.982 57 Q CA -0.990 54.853 55.803 0.067 0.000 0.805 57 Q CB 2.070 30.849 28.738 0.069 0.000 1.457 57 Q HN 0.783 nan 8.270 nan 0.000 0.394 58 R N 1.784 122.319 120.500 0.059 0.000 2.312 58 R HA 0.565 4.905 4.340 0.000 0.000 0.311 58 R C -1.301 175.040 176.300 0.068 0.000 1.004 58 R CA -0.488 55.650 56.100 0.062 0.000 0.902 58 R CB 0.833 31.160 30.300 0.045 0.000 1.073 58 R HN 0.746 nan 8.270 nan 0.000 0.457 59 L N 4.487 125.763 121.223 0.088 0.000 2.342 59 L HA 0.334 4.674 4.340 0.000 0.000 0.276 59 L C 0.039 176.964 176.870 0.092 0.000 0.997 59 L CA -0.931 53.959 54.840 0.083 0.000 0.838 59 L CB 1.759 43.869 42.059 0.086 0.000 1.224 59 L HN 0.606 nan 8.230 nan 0.000 0.416 60 E N 3.372 123.612 120.200 0.067 0.000 2.425 60 E HA 0.118 4.468 4.350 0.000 0.000 0.258 60 E C -2.234 174.408 176.600 0.069 0.000 1.151 60 E CA -1.646 54.792 56.400 0.063 0.000 0.958 60 E CB 0.152 29.878 29.700 0.044 0.000 0.968 60 E HN 0.255 nan 8.360 nan 0.000 0.451 61 P HA -0.038 nan 4.420 nan 0.000 0.262 61 P C 0.616 177.939 177.300 0.038 0.000 1.182 61 P CA 1.297 64.436 63.100 0.064 0.000 0.761 61 P CB 0.257 31.992 31.700 0.058 0.000 0.795 62 G N 2.081 110.896 108.800 0.025 0.000 2.196 62 G HA2 -0.267 3.693 3.960 0.000 0.000 0.268 62 G HA3 -0.267 3.693 3.960 0.000 0.000 0.268 62 G C 0.527 175.435 174.900 0.015 0.000 0.975 62 G CA 0.171 45.278 45.100 0.012 0.000 0.648 62 G HN 0.863 nan 8.290 nan 0.000 0.538 63 A N -0.308 122.526 122.820 0.024 0.000 2.386 63 A HA 0.620 4.941 4.320 0.000 0.000 0.248 63 A C 0.593 178.189 177.584 0.020 0.000 1.082 63 A CA 0.325 52.377 52.037 0.024 0.000 0.789 63 A CB 0.523 19.543 19.000 0.033 0.000 1.025 63 A HN 0.231 nan 8.150 nan 0.000 0.490 64 K N 0.449 120.860 120.400 0.019 0.000 2.208 64 K HA 0.757 5.077 4.320 0.000 0.000 0.247 64 K C -0.212 176.402 176.600 0.023 0.000 0.953 64 K CA -0.372 55.925 56.287 0.018 0.000 0.837 64 K CB 1.765 34.272 32.500 0.012 0.000 1.131 64 K HN 0.761 nan 8.250 nan 0.000 0.431 65 S N 0.438 116.154 115.700 0.026 0.000 2.755 65 S HA 0.726 5.196 4.470 0.000 0.000 0.286 65 S C -1.747 172.870 174.600 0.029 0.000 1.207 65 S CA -0.740 57.478 58.200 0.030 0.000 0.892 65 S CB 0.944 64.168 63.200 0.040 0.000 1.240 65 S HN 0.611 nan 8.310 nan 0.000 0.525 66 M N 0.655 120.275 119.600 0.033 0.000 2.622 66 M HA 0.810 5.290 4.480 0.000 0.000 0.276 66 M C -1.966 174.361 176.300 0.044 0.000 1.265 66 M CA -0.829 54.488 55.300 0.027 0.000 0.850 66 M CB 1.708 34.315 32.600 0.011 0.000 1.720 66 M HN 0.315 nan 8.290 nan 0.000 0.465 67 V N 1.413 121.348 119.914 0.035 0.000 2.588 67 V HA 0.601 4.721 4.120 0.000 0.000 0.304 67 V C -0.679 175.424 176.094 0.014 0.000 1.042 67 V CA -0.587 61.752 62.300 0.065 0.000 0.877 67 V CB 2.025 33.938 31.823 0.151 0.000 0.996 67 V HN 0.894 nan 8.190 nan 0.000 0.425 68 R N 3.600 124.124 120.500 0.041 0.000 2.407 68 R HA 0.648 4.988 4.340 0.000 0.000 0.303 68 R C -1.651 174.681 176.300 0.052 0.000 0.981 68 R CA -0.699 55.420 56.100 0.032 0.000 0.905 68 R CB 1.167 31.492 30.300 0.042 0.000 1.099 68 R HN 0.499 nan 8.270 nan 0.000 0.459 69 L N 3.567 124.828 121.223 0.064 0.000 2.287 69 L HA 0.427 4.767 4.340 0.000 0.000 0.287 69 L C -0.479 176.522 176.870 0.218 0.000 1.022 69 L CA 0.251 55.156 54.840 0.109 0.000 0.814 69 L CB 1.481 43.621 42.059 0.135 0.000 1.217 69 L HN 0.869 nan 8.230 nan 0.000 0.420 70 S N 0.686 116.439 115.700 0.089 0.000 2.685 70 S HA 0.952 5.422 4.470 0.000 0.000 0.282 70 S C -0.346 174.206 174.600 -0.081 0.000 1.159 70 S CA -0.452 57.811 58.200 0.105 0.000 0.833 70 S CB 2.000 65.253 63.200 0.088 0.000 1.151 70 S HN 0.562 nan 8.310 nan 0.000 0.485 71 T N -1.103 113.422 114.554 -0.049 0.000 2.930 71 T HA 0.798 5.148 4.350 0.000 0.000 0.290 71 T C 0.115 174.775 174.700 -0.065 0.000 1.052 71 T CA -0.427 61.588 62.100 -0.142 0.000 1.017 71 T CB 1.133 69.898 68.868 -0.171 0.000 1.137 71 T HN 1.095 nan 8.240 nan 0.000 0.511 72 T N -1.272 113.230 114.554 -0.086 0.000 2.936 72 T HA 0.511 4.861 4.350 0.000 0.000 0.282 72 T C -1.894 172.784 174.700 -0.036 0.000 1.003 72 T CA -1.926 60.147 62.100 -0.045 0.000 1.005 72 T CB 0.661 69.502 68.868 -0.045 0.000 1.097 72 T HN 0.317 nan 8.240 nan 0.000 0.532 73 P HA -0.070 nan 4.420 nan 0.000 0.217 73 P C 0.817 178.108 177.300 -0.014 0.000 1.148 73 P CA 0.944 64.041 63.100 -0.005 0.000 0.828 73 P CB -0.078 31.623 31.700 0.001 0.000 0.783 74 D N -1.426 118.958 120.400 -0.026 0.000 2.384 74 D HA -0.097 4.543 4.640 0.000 0.000 0.222 74 D C 1.540 177.808 176.300 -0.055 0.000 0.976 74 D CA 0.352 54.334 54.000 -0.030 0.000 0.915 74 D CB -0.685 40.100 40.800 -0.025 0.000 0.896 74 D HN 0.101 nan 8.370 nan 0.000 0.523 75 I N 0.656 121.171 120.570 -0.092 0.000 2.700 75 I HA -0.226 3.944 4.170 0.000 0.000 0.261 75 I C 1.990 178.051 176.117 -0.093 0.000 1.219 75 I CA 0.873 62.066 61.300 -0.179 0.000 1.463 75 I CB -0.325 37.523 38.000 -0.254 0.000 1.092 75 I HN -0.059 nan 8.210 nan 0.000 0.452 76 S N -0.517 115.175 115.700 -0.014 0.000 2.474 76 S HA -0.101 4.369 4.470 0.000 0.000 0.235 76 S C 1.876 176.492 174.600 0.027 0.000 0.997 76 S CA 0.407 58.627 58.200 0.034 0.000 0.949 76 S CB -0.433 62.788 63.200 0.035 0.000 0.766 76 S HN 0.363 nan 8.310 nan 0.000 0.517 77 K N 1.062 121.464 120.400 0.004 0.000 2.217 77 K HA 0.214 4.534 4.320 0.000 0.000 0.202 77 K C 0.854 177.465 176.600 0.018 0.000 1.051 77 K CA 0.097 56.390 56.287 0.009 0.000 0.952 77 K CB -0.611 31.890 32.500 0.001 0.000 0.736 77 K HN 0.467 nan 8.250 nan 0.000 0.453 78 L N 3.659 124.890 121.223 0.013 0.000 2.483 78 L HA 0.040 4.380 4.340 0.000 0.000 0.275 78 L C -1.817 175.104 176.870 0.084 0.000 1.220 78 L CA -1.593 53.272 54.840 0.043 0.000 0.833 78 L CB -0.119 41.952 42.059 0.020 0.000 1.102 78 L HN -0.008 nan 8.230 nan 0.000 0.490 79 P HA -0.052 nan 4.420 nan 0.000 0.267 79 P C -0.713 176.646 177.300 0.098 0.000 1.200 79 P CA -0.081 63.057 63.100 0.064 0.000 0.772 79 P CB 0.682 32.404 31.700 0.037 0.000 0.855 80 Q N 1.306 121.142 119.800 0.060 0.000 2.219 80 Q HA 0.045 4.385 4.340 0.000 0.000 0.209 80 Q C 0.163 176.159 176.000 -0.008 0.000 0.854 80 Q CA 0.494 56.331 55.803 0.056 0.000 0.960 80 Q CB 0.206 28.976 28.738 0.053 0.000 1.116 80 Q HN 0.607 nan 8.270 nan 0.000 0.500 81 D N -0.422 119.956 120.400 -0.036 0.000 2.479 81 D HA 0.091 4.731 4.640 0.000 0.000 0.218 81 D C 0.211 176.414 176.300 -0.162 0.000 1.177 81 D CA -0.255 53.689 54.000 -0.094 0.000 0.830 81 D CB 0.343 41.096 40.800 -0.078 0.000 1.014 81 D HN 0.109 nan 8.370 nan 0.000 0.503 82 R N -1.471 118.945 120.500 -0.140 0.000 2.690 82 R HA 0.470 4.810 4.340 0.000 0.000 0.269 82 R C -1.104 175.145 176.300 -0.086 0.000 1.037 82 R CA -0.918 55.060 56.100 -0.205 0.000 0.877 82 R CB 1.092 31.287 30.300 -0.176 0.000 1.255 82 R HN -0.195 nan 8.270 nan 0.000 0.467 83 E N 0.829 120.977 120.200 -0.086 0.000 2.392 83 E HA 0.278 4.628 4.350 0.000 0.000 0.259 83 E C -0.593 176.238 176.600 0.385 0.000 1.108 83 E CA -0.196 56.318 56.400 0.189 0.000 0.916 83 E CB 1.312 31.209 29.700 0.330 0.000 0.989 83 E HN 0.403 nan 8.360 nan 0.000 0.432 84 S N 0.967 116.967 115.700 0.498 0.000 2.536 84 S HA 0.428 4.898 4.470 0.000 0.000 0.298 84 S C -1.162 173.589 174.600 0.251 0.000 1.083 84 S CA -0.724 57.699 58.200 0.370 0.000 0.995 84 S CB 1.149 64.528 63.200 0.298 0.000 1.058 84 S HN 0.314 nan 8.310 nan 0.000 0.488 85 L N 2.945 124.104 121.223 -0.108 0.000 2.309 85 L HA 0.786 5.126 4.340 0.000 0.000 0.282 85 L C -1.606 174.869 176.870 -0.657 0.000 1.036 85 L CA 0.111 54.707 54.840 -0.406 0.000 0.806 85 L CB 0.374 42.095 42.059 -0.564 0.000 1.220 85 L HN 0.628 nan 8.230 nan 0.000 0.429 86 F N 2.852 122.590 119.950 -0.354 0.000 2.692 86 F HA 0.562 5.089 4.527 0.000 0.000 0.320 86 F C -1.236 174.279 175.800 -0.475 0.000 1.123 86 F CA -0.537 57.317 58.000 -0.244 0.000 0.961 86 F CB 1.622 40.550 39.000 -0.120 0.000 1.383 86 F HN 0.210 nan 8.300 nan 0.000 0.483 87 Y N 0.440 120.815 120.300 0.125 0.000 2.442 87 Y HA 0.481 5.031 4.550 0.000 0.000 0.344 87 Y C -1.128 174.776 175.900 0.007 0.000 0.976 87 Y CA -1.009 57.091 58.100 0.001 0.000 1.040 87 Y CB 2.088 40.519 38.460 -0.048 0.000 1.228 87 Y HN 0.411 nan 8.280 nan 0.000 0.451 88 F N 3.287 123.223 119.950 -0.023 0.000 2.443 88 F HA 0.595 5.122 4.527 0.000 0.000 0.335 88 F C -1.058 174.591 175.800 -0.253 0.000 1.104 88 F CA -0.822 57.097 58.000 -0.135 0.000 1.013 88 F CB 0.859 39.793 39.000 -0.109 0.000 1.136 88 F HN 0.506 nan 8.300 nan 0.000 0.470 89 N N 4.763 122.568 118.700 -1.492 0.000 2.269 89 N HA 0.621 5.361 4.740 0.000 0.000 0.304 89 N C -2.040 172.566 175.510 -1.506 0.000 1.072 89 N CA -0.627 51.547 53.050 -1.460 0.000 0.802 89 N CB 2.138 39.373 38.487 -2.088 0.000 1.348 89 N HN 0.587 nan 8.380 nan 0.000 0.484 90 L N 1.429 122.150 121.223 -0.838 0.000 2.457 90 L HA 0.474 4.814 4.340 0.000 0.000 0.266 90 L C -1.064 175.688 176.870 -0.198 0.000 0.979 90 L CA -0.406 54.183 54.840 -0.420 0.000 0.857 90 L CB 0.794 42.770 42.059 -0.139 0.000 1.213 90 L HN 0.524 nan 8.230 nan 0.000 0.418 91 R N 3.987 124.459 120.500 -0.047 0.000 2.494 91 R HA 0.514 4.854 4.340 0.000 0.000 0.305 91 R C -0.742 175.634 176.300 0.126 0.000 0.959 91 R CA -0.490 55.669 56.100 0.099 0.000 0.864 91 R CB 1.424 31.899 30.300 0.292 0.000 1.159 91 R HN 0.809 nan 8.270 nan 0.000 0.446 92 E N 4.766 125.037 120.200 0.118 0.000 2.283 92 E HA 0.316 4.666 4.350 0.000 0.000 0.267 92 E C -0.635 176.063 176.600 0.164 0.000 1.045 92 E CA -0.713 55.782 56.400 0.160 0.000 0.884 92 E CB 1.384 31.195 29.700 0.186 0.000 1.106 92 E HN 0.475 nan 8.360 nan 0.000 0.408 93 I N 2.640 123.310 120.570 0.166 0.000 2.495 93 I HA 0.256 4.426 4.170 0.000 0.000 0.277 93 I C -2.227 173.893 176.117 0.006 0.000 1.045 93 I CA -2.473 58.876 61.300 0.081 0.000 1.135 93 I CB 1.557 39.583 38.000 0.043 0.000 1.241 93 I HN 0.406 nan 8.210 nan 0.000 0.469 94 P HA 0.212 nan 4.420 nan 0.000 0.272 94 P C -2.551 174.534 177.300 -0.359 0.000 1.230 94 P CA -1.159 61.707 63.100 -0.391 0.000 0.788 94 P CB -0.096 31.547 31.700 -0.096 0.000 0.949 95 P HA 0.139 nan 4.420 nan 0.000 0.274 95 P C 0.129 177.332 177.300 -0.161 0.000 1.231 95 P CA -0.062 62.878 63.100 -0.267 0.000 0.790 95 P CB 0.215 31.752 31.700 -0.271 0.000 0.951 96 R N 1.970 122.410 120.500 -0.101 0.000 2.583 96 R HA 0.209 4.549 4.340 0.000 0.000 0.274 96 R C 1.005 177.273 176.300 -0.054 0.000 0.998 96 R CA 0.326 56.388 56.100 -0.064 0.000 1.081 96 R CB -1.642 28.631 30.300 -0.046 0.000 0.940 96 R HN 0.725 nan 8.270 nan 0.000 0.413 97 S N 0.686 116.364 115.700 -0.037 0.000 2.549 97 S HA 0.061 4.531 4.470 0.000 0.000 0.283 97 S C 0.304 174.893 174.600 -0.019 0.000 1.320 97 S CA -0.054 58.131 58.200 -0.024 0.000 1.058 97 S CB 1.064 64.256 63.200 -0.013 0.000 0.882 97 S HN 0.738 nan 8.310 nan 0.000 0.498 98 E N 1.694 121.885 120.200 -0.014 0.000 2.445 98 E HA 0.139 4.489 4.350 0.000 0.000 0.189 98 E C 0.886 177.483 176.600 -0.006 0.000 1.069 98 E CA 0.136 56.530 56.400 -0.010 0.000 0.871 98 E CB -0.094 29.601 29.700 -0.008 0.000 0.991 98 E HN 0.822 nan 8.360 nan 0.000 0.481 99 K N 0.472 120.869 120.400 -0.005 0.000 2.354 99 K HA 0.744 5.064 4.320 0.000 0.000 0.238 99 K C 0.550 177.148 176.600 -0.003 0.000 1.068 99 K CA 0.020 56.306 56.287 -0.002 0.000 0.925 99 K CB 0.335 32.836 32.500 0.001 0.000 1.286 99 K HN -0.004 nan 8.250 nan 0.000 0.500 100 A N 0.364 123.183 122.820 -0.002 0.000 2.109 100 A HA 0.142 4.462 4.320 0.000 0.000 0.220 100 A C 0.669 178.252 177.584 -0.002 0.000 1.613 100 A CA 0.841 52.877 52.037 -0.002 0.000 0.620 100 A CB -0.582 18.417 19.000 -0.001 0.000 1.212 100 A HN 0.891 nan 8.150 nan 0.000 0.508 101 N N -0.425 118.275 118.700 -0.000 0.000 2.406 101 N HA 0.439 5.180 4.740 0.000 0.000 0.251 101 N C -1.009 174.502 175.510 0.002 0.000 1.069 101 N CA -0.269 52.781 53.050 0.000 0.000 0.947 101 N CB 1.736 40.224 38.487 0.001 0.000 1.111 101 N HN 0.346 nan 8.380 nan 0.000 0.497 102 V N 3.103 123.019 119.914 0.002 0.000 3.147 102 V HA 0.486 4.606 4.120 0.000 0.000 0.306 102 V C -1.596 174.501 176.094 0.005 0.000 1.209 102 V CA -0.968 61.335 62.300 0.004 0.000 1.023 102 V CB 2.543 34.368 31.823 0.004 0.000 1.059 102 V HN 0.681 nan 8.190 nan 0.000 0.435 103 L N 3.962 125.190 121.223 0.009 0.000 2.341 103 L HA 0.652 4.992 4.340 0.000 0.000 0.278 103 L C -0.695 176.185 176.870 0.016 0.000 1.005 103 L CA -0.413 54.433 54.840 0.011 0.000 0.818 103 L CB 1.842 43.908 42.059 0.011 0.000 1.259 103 L HN 0.831 nan 8.230 nan 0.000 0.418 104 Q N 3.974 123.784 119.800 0.018 0.000 2.337 104 Q HA 0.520 4.860 4.340 0.000 0.000 0.266 104 Q C -1.118 174.904 176.000 0.036 0.000 1.023 104 Q CA -0.867 54.953 55.803 0.027 0.000 0.829 104 Q CB 3.045 31.795 28.738 0.020 0.000 1.306 104 Q HN 0.437 nan 8.270 nan 0.000 0.449 105 I N 1.648 122.248 120.570 0.050 0.000 2.412 105 I HA 0.559 4.729 4.170 0.000 0.000 0.296 105 I C -0.348 175.815 176.117 0.077 0.000 0.987 105 I CA -0.615 60.716 61.300 0.053 0.000 1.180 105 I CB 1.367 39.394 38.000 0.045 0.000 1.340 105 I HN 0.608 nan 8.210 nan 0.000 0.455 106 A N 7.249 130.111 122.820 0.071 0.000 2.332 106 A HA 0.513 4.833 4.320 0.000 0.000 0.300 106 A C -0.556 177.070 177.584 0.072 0.000 1.153 106 A CA -0.534 51.558 52.037 0.091 0.000 0.764 106 A CB 1.025 20.078 19.000 0.088 0.000 1.174 106 A HN 0.749 nan 8.150 nan 0.000 0.467 107 L N 1.893 123.154 121.223 0.065 0.000 2.456 107 L HA 0.315 4.655 4.340 0.000 0.000 0.272 107 L C 0.120 177.013 176.870 0.039 0.000 1.189 107 L CA 0.248 55.111 54.840 0.038 0.000 0.846 107 L CB 1.102 43.171 42.059 0.016 0.000 1.111 107 L HN 0.898 nan 8.230 nan 0.000 0.475 108 Q N 2.694 122.507 119.800 0.021 0.000 2.274 108 Q HA 0.344 4.684 4.340 0.000 0.000 0.268 108 Q C -1.602 174.375 176.000 -0.039 0.000 1.015 108 Q CA -0.605 55.196 55.803 -0.003 0.000 0.775 108 Q CB 2.016 30.773 28.738 0.032 0.000 1.256 108 Q HN 0.642 nan 8.270 nan 0.000 0.442 109 T N 3.911 118.416 114.554 -0.080 0.000 2.794 109 T HA 0.431 4.781 4.350 0.000 0.000 0.280 109 T C -1.024 173.597 174.700 -0.132 0.000 0.987 109 T CA -0.536 61.525 62.100 -0.065 0.000 0.993 109 T CB 1.131 69.986 68.868 -0.022 0.000 0.939 109 T HN 0.397 nan 8.240 nan 0.000 0.449 110 K N 4.289 124.643 120.400 -0.077 0.000 2.463 110 K HA 0.653 4.973 4.320 0.000 0.000 0.255 110 K C -0.894 175.733 176.600 0.045 0.000 0.942 110 K CA -0.763 55.477 56.287 -0.079 0.000 0.814 110 K CB 0.927 33.368 32.500 -0.098 0.000 1.122 110 K HN 0.741 nan 8.250 nan 0.000 0.425 111 I N -0.448 120.181 120.570 0.098 0.000 3.108 111 I HA 0.524 4.694 4.170 0.000 0.000 0.312 111 I C -0.992 175.152 176.117 0.044 0.000 1.095 111 I CA -1.292 60.067 61.300 0.098 0.000 1.000 111 I CB 1.984 40.036 38.000 0.088 0.000 1.229 111 I HN 0.358 nan 8.210 nan 0.000 0.454 112 K N 2.167 122.473 120.400 -0.157 0.000 2.218 112 K HA 0.500 4.820 4.320 0.000 0.000 0.276 112 K C -1.124 175.095 176.600 -0.636 0.000 1.022 112 K CA -0.571 55.356 56.287 -0.601 0.000 0.946 112 K CB 1.537 33.548 32.500 -0.814 0.000 1.000 112 K HN 0.429 nan 8.250 nan 0.000 0.468 113 L N 4.474 125.309 121.223 -0.646 0.000 2.345 113 L HA 0.395 4.735 4.340 0.000 0.000 0.274 113 L C -1.608 175.067 176.870 -0.325 0.000 0.999 113 L CA -0.246 54.397 54.840 -0.330 0.000 0.849 113 L CB 0.285 42.312 42.059 -0.053 0.000 1.220 113 L HN 0.428 nan 8.230 nan 0.000 0.422 114 F N 4.849 124.843 119.950 0.073 0.000 2.411 114 F HA 0.286 4.813 4.527 0.000 0.000 0.355 114 F C -0.344 175.603 175.800 0.245 0.000 1.117 114 F CA -0.434 57.636 58.000 0.116 0.000 1.139 114 F CB 0.768 39.827 39.000 0.097 0.000 1.120 114 F HN 0.430 nan 8.300 nan 0.000 0.493 115 Y N 4.983 125.504 120.300 0.367 0.000 2.452 115 Y HA 0.341 4.891 4.550 0.000 0.000 0.348 115 Y C -0.025 176.044 175.900 0.281 0.000 0.985 115 Y CA -0.785 57.499 58.100 0.308 0.000 1.214 115 Y CB 0.266 38.888 38.460 0.270 0.000 1.136 115 Y HN 0.423 nan 8.280 nan 0.000 0.523 116 R N 8.677 129.050 120.500 -0.212 0.000 2.280 116 R HA 0.273 4.613 4.340 0.000 0.000 0.326 116 R C -2.637 173.413 176.300 -0.416 0.000 1.080 116 R CA -1.829 54.150 56.100 -0.203 0.000 1.002 116 R CB 0.683 30.950 30.300 -0.055 0.000 1.136 116 R HN 0.557 nan 8.270 nan 0.000 0.509 117 P HA -0.098 nan 4.420 nan 0.000 0.266 117 P C 0.465 177.680 177.300 -0.141 0.000 1.193 117 P CA 0.349 63.295 63.100 -0.257 0.000 0.770 117 P CB 0.768 32.436 31.700 -0.053 0.000 0.836 118 A N 4.066 126.839 122.820 -0.078 0.000 1.903 118 A HA -0.263 4.057 4.320 0.000 0.000 0.219 118 A C 2.142 179.704 177.584 -0.037 0.000 1.191 118 A CA 2.424 54.435 52.037 -0.043 0.000 0.638 118 A CB -1.804 17.192 19.000 -0.007 0.000 0.823 118 A HN 0.574 nan 8.150 nan 0.000 0.451 119 A N -0.104 122.696 122.820 -0.033 0.000 2.139 119 A HA -0.018 4.302 4.320 0.000 0.000 0.221 119 A C 1.683 179.236 177.584 -0.052 0.000 1.159 119 A CA 1.444 53.460 52.037 -0.036 0.000 0.662 119 A CB -0.773 18.207 19.000 -0.034 0.000 0.796 119 A HN 1.189 nan 8.150 nan 0.000 0.463 120 I N -3.947 116.581 120.570 -0.070 0.000 3.707 120 I HA 0.352 4.523 4.170 0.000 0.000 0.330 120 I C 0.166 176.288 176.117 0.008 0.000 1.572 120 I CA -0.683 60.575 61.300 -0.068 0.000 1.104 120 I CB -0.097 37.766 38.000 -0.228 0.000 1.240 120 I HN 0.008 nan 8.210 nan 0.000 0.475 121 K N 1.743 122.135 120.400 -0.014 0.000 2.518 121 K HA 0.096 4.416 4.320 0.000 0.000 0.276 121 K C 0.055 176.657 176.600 0.002 0.000 0.974 121 K CA 0.467 56.745 56.287 -0.014 0.000 0.986 121 K CB 0.680 33.167 32.500 -0.023 0.000 0.901 121 K HN 0.330 nan 8.250 nan 0.000 0.497 122 T N 2.576 117.120 114.554 -0.016 0.000 2.912 122 T HA 0.394 4.744 4.350 0.000 0.000 0.288 122 T C -0.695 174.022 174.700 0.028 0.000 1.030 122 T CA -0.829 61.266 62.100 -0.009 0.000 1.020 122 T CB 0.741 69.556 68.868 -0.088 0.000 1.056 122 T HN 0.621 nan 8.240 nan 0.000 0.480 123 R N 3.380 123.910 120.500 0.051 0.000 2.582 123 R HA 0.230 4.570 4.340 0.000 0.000 0.271 123 R C -1.572 174.779 176.300 0.084 0.000 1.078 123 R CA -1.486 54.647 56.100 0.055 0.000 1.127 123 R CB 0.182 30.511 30.300 0.049 0.000 1.038 123 R HN 0.468 nan 8.270 nan 0.000 0.500 124 P HA -0.213 nan 4.420 nan 0.000 0.218 124 P C 0.057 177.451 177.300 0.156 0.000 1.152 124 P CA 1.497 64.668 63.100 0.117 0.000 0.857 124 P CB 0.219 31.957 31.700 0.064 0.000 0.787 125 N N -1.496 117.262 118.700 0.097 0.000 2.299 125 N HA 0.035 4.775 4.740 0.000 0.000 0.246 125 N C -0.088 175.457 175.510 0.060 0.000 1.254 125 N CA -0.075 53.026 53.050 0.086 0.000 0.879 125 N CB 0.297 38.797 38.487 0.022 0.000 1.214 125 N HN 0.320 nan 8.380 nan 0.000 0.510 126 E N 1.186 121.437 120.200 0.084 0.000 2.414 126 E HA 0.119 4.469 4.350 0.000 0.000 0.263 126 E C -0.751 175.862 176.600 0.022 0.000 1.000 126 E CA 0.092 56.542 56.400 0.082 0.000 0.914 126 E CB 0.791 30.573 29.700 0.136 0.000 0.948 126 E HN -0.191 nan 8.360 nan 0.000 0.444 127 V N 6.669 126.561 119.914 -0.036 0.000 2.444 127 V HA 0.175 4.295 4.120 0.000 0.000 0.294 127 V C -0.132 175.883 176.094 -0.131 0.000 1.022 127 V CA -0.547 61.614 62.300 -0.231 0.000 0.850 127 V CB 0.790 32.505 31.823 -0.179 0.000 0.992 127 V HN 0.938 nan 8.190 nan 0.000 0.426 128 W N 2.598 123.780 121.300 -0.197 0.000 2.975 128 W HA 0.312 4.972 4.660 0.000 0.000 0.316 128 W C 1.190 177.603 176.519 -0.178 0.000 1.131 128 W CA -0.270 56.980 57.345 -0.158 0.000 1.624 128 W CB -0.141 29.220 29.460 -0.165 0.000 1.038 128 W HN 0.455 nan 8.180 nan 0.000 0.571 129 Q N 1.860 121.240 119.800 -0.699 0.000 2.364 129 Q HA -0.153 4.187 4.340 0.000 0.000 0.207 129 Q C 1.427 177.240 176.000 -0.311 0.000 0.970 129 Q CA 1.914 57.339 55.803 -0.631 0.000 0.888 129 Q CB -0.527 27.351 28.738 -1.432 0.000 0.951 129 Q HN 0.469 nan 8.270 nan 0.000 0.469 130 D N -0.557 119.699 120.400 -0.240 0.000 2.371 130 D HA -0.146 4.494 4.640 0.000 0.000 0.234 130 D C 0.807 177.037 176.300 -0.117 0.000 1.049 130 D CA 0.486 54.377 54.000 -0.182 0.000 0.907 130 D CB -0.089 40.617 40.800 -0.157 0.000 0.891 130 D HN 0.323 nan 8.370 nan 0.000 0.531 131 Q N -0.214 119.562 119.800 -0.041 0.000 2.282 131 Q HA 0.229 4.569 4.340 0.000 0.000 0.206 131 Q C 0.546 176.583 176.000 0.062 0.000 0.878 131 Q CA -0.290 55.525 55.803 0.021 0.000 0.944 131 Q CB 0.814 29.595 28.738 0.071 0.000 1.100 131 Q HN 0.333 nan 8.270 nan 0.000 0.509 132 L N 1.447 122.716 121.223 0.077 0.000 2.506 132 L HA 0.077 4.417 4.340 0.000 0.000 0.281 132 L C 0.050 177.091 176.870 0.285 0.000 1.228 132 L CA 0.556 55.495 54.840 0.166 0.000 0.850 132 L CB 0.292 42.477 42.059 0.212 0.000 1.110 132 L HN 0.092 nan 8.230 nan 0.000 0.496 133 I N 2.817 123.511 120.570 0.207 0.000 2.689 133 I HA 0.330 4.500 4.170 0.000 0.000 0.299 133 I C -0.957 175.191 176.117 0.051 0.000 1.059 133 I CA -0.802 60.618 61.300 0.200 0.000 1.055 133 I CB 2.314 40.388 38.000 0.124 0.000 1.243 133 I HN 0.255 nan 8.210 nan 0.000 0.425 134 L N 4.893 126.095 121.223 -0.036 0.000 2.333 134 L HA 0.446 4.786 4.340 0.000 0.000 0.280 134 L C -0.688 176.228 176.870 0.078 0.000 1.004 134 L CA -0.378 54.389 54.840 -0.122 0.000 0.820 134 L CB 1.162 42.906 42.059 -0.524 0.000 1.247 134 L HN 0.484 nan 8.230 nan 0.000 0.416 135 N N 2.505 121.292 118.700 0.145 0.000 2.399 135 N HA 0.293 5.033 4.740 0.000 0.000 0.280 135 N C -0.744 174.847 175.510 0.134 0.000 1.008 135 N CA -0.857 52.269 53.050 0.128 0.000 0.894 135 N CB 1.603 40.134 38.487 0.073 0.000 1.273 135 N HN 0.249 nan 8.380 nan 0.000 0.486 136 K N 2.213 122.646 120.400 0.056 0.000 2.401 136 K HA 0.238 4.558 4.320 0.000 0.000 0.278 136 K C -0.470 176.051 176.600 -0.131 0.000 1.018 136 K CA 0.067 56.250 56.287 -0.174 0.000 0.981 136 K CB 0.478 32.880 32.500 -0.164 0.000 0.933 136 K HN 0.445 nan 8.250 nan 0.000 0.477 137 V N -1.014 118.787 119.914 -0.187 0.000 3.206 137 V HA 0.411 4.531 4.120 0.000 0.000 0.305 137 V C -0.103 175.914 176.094 -0.128 0.000 1.257 137 V CA -1.208 61.027 62.300 -0.108 0.000 1.057 137 V CB 1.591 33.381 31.823 -0.055 0.000 1.075 137 V HN 0.660 nan 8.190 nan 0.000 0.443 138 S N 0.936 116.587 115.700 -0.083 0.000 2.555 138 S HA 0.444 4.914 4.470 0.000 0.000 0.293 138 S C 1.414 175.968 174.600 -0.076 0.000 1.248 138 S CA 1.299 59.452 58.200 -0.077 0.000 1.096 138 S CB -0.584 62.586 63.200 -0.050 0.000 0.881 138 S HN 2.857 nan 8.310 nan 0.000 0.498 139 G N 3.049 111.794 108.800 -0.092 0.000 2.176 139 G HA2 -0.021 3.939 3.960 0.000 0.000 0.253 139 G HA3 -0.021 3.939 3.960 0.000 0.000 0.253 139 G C 0.791 175.647 174.900 -0.075 0.000 0.979 139 G CA 0.170 45.227 45.100 -0.073 0.000 0.641 139 G HN 1.742 nan 8.290 nan 0.000 0.530 140 G N -1.603 107.115 108.800 -0.136 0.000 2.512 140 G HA2 0.558 4.519 3.960 0.000 0.000 0.181 140 G HA3 0.558 4.519 3.960 0.000 0.000 0.181 140 G C -1.315 173.432 174.900 -0.254 0.000 1.173 140 G CA 0.002 45.035 45.100 -0.113 0.000 0.988 140 G HN 0.806 nan 8.290 nan 0.000 0.485 141 Y N -0.326 119.996 120.300 0.037 0.000 2.576 141 Y HA 0.785 5.336 4.550 0.000 0.000 0.346 141 Y C 0.338 176.252 175.900 0.024 0.000 1.018 141 Y CA -0.773 57.340 58.100 0.021 0.000 1.050 141 Y CB 2.335 40.803 38.460 0.013 0.000 1.280 141 Y HN 0.579 nan 8.280 nan 0.000 0.474 142 R N 2.527 123.142 120.500 0.193 0.000 2.288 142 R HA 0.580 4.920 4.340 0.000 0.000 0.326 142 R C -1.699 174.664 176.300 0.105 0.000 0.959 142 R CA -0.279 55.891 56.100 0.116 0.000 0.834 142 R CB 0.186 30.530 30.300 0.074 0.000 1.157 142 R HN 0.703 nan 8.270 nan 0.000 0.470 143 I N 3.815 124.440 120.570 0.092 0.000 2.352 143 I HA 0.138 4.309 4.170 0.000 0.000 0.290 143 I C 0.303 176.456 176.117 0.059 0.000 1.036 143 I CA -0.076 61.257 61.300 0.054 0.000 1.336 143 I CB 1.234 39.275 38.000 0.068 0.000 1.407 143 I HN 0.612 nan 8.210 nan 0.000 0.497 144 E N 6.316 126.547 120.200 0.053 0.000 2.175 144 E HA 0.215 4.565 4.350 0.000 0.000 0.278 144 E C -0.718 175.919 176.600 0.062 0.000 0.969 144 E CA -0.737 55.695 56.400 0.054 0.000 0.796 144 E CB 1.104 30.835 29.700 0.053 0.000 1.104 144 E HN 0.537 nan 8.360 nan 0.000 0.395 145 N N 5.895 124.625 118.700 0.049 0.000 2.706 145 N HA 0.243 4.983 4.740 0.000 0.000 0.240 145 N C -2.199 173.328 175.510 0.027 0.000 1.039 145 N CA -2.299 50.783 53.050 0.052 0.000 0.888 145 N CB 1.489 40.006 38.487 0.050 0.000 1.128 145 N HN 0.332 nan 8.380 nan 0.000 0.512 146 P HA 0.054 nan 4.420 nan 0.000 0.255 146 P C -0.062 177.236 177.300 -0.003 0.000 1.301 146 P CA 0.150 63.257 63.100 0.012 0.000 0.817 146 P CB -0.155 31.560 31.700 0.025 0.000 1.259 147 T N -2.895 111.668 114.554 0.016 0.000 2.881 147 T HA 0.429 4.779 4.350 0.000 0.000 0.278 147 T C -2.261 172.315 174.700 -0.206 0.000 0.982 147 T CA -2.027 60.065 62.100 -0.013 0.000 0.989 147 T CB 1.358 70.344 68.868 0.196 0.000 1.058 147 T HN -0.255 nan 8.240 nan 0.000 0.529 148 P HA 0.243 nan 4.420 nan 0.000 0.257 148 P C -0.936 175.845 177.300 -0.865 0.000 1.281 148 P CA 0.007 62.698 63.100 -0.682 0.000 0.826 148 P CB -0.291 30.936 31.700 -0.788 0.000 1.237 149 Y N -1.893 118.172 120.300 -0.391 0.000 2.567 149 Y HA 0.457 5.007 4.550 0.000 0.000 0.333 149 Y C 0.534 176.293 175.900 -0.235 0.000 1.106 149 Y CA -1.424 56.439 58.100 -0.396 0.000 1.157 149 Y CB 0.422 38.411 38.460 -0.785 0.000 1.277 149 Y HN -0.223 nan 8.280 nan 0.000 0.490 150 Y N 0.430 120.706 120.300 -0.040 0.000 2.319 150 Y HA 0.448 4.998 4.550 0.000 0.000 0.328 150 Y C -0.203 175.712 175.900 0.025 0.000 1.133 150 Y CA -0.455 57.632 58.100 -0.021 0.000 1.265 150 Y CB 0.793 39.225 38.460 -0.046 0.000 1.218 150 Y HN 0.181 nan 8.280 nan 0.000 0.508 151 V N 3.123 123.172 119.914 0.225 0.000 2.487 151 V HA 0.313 4.433 4.120 0.000 0.000 0.298 151 V C -0.344 175.872 176.094 0.203 0.000 1.028 151 V CA -0.882 61.527 62.300 0.181 0.000 0.860 151 V CB 1.869 33.766 31.823 0.123 0.000 0.991 151 V HN 0.763 nan 8.190 nan 0.000 0.427 152 T N 4.674 119.356 114.554 0.214 0.000 2.801 152 T HA 0.430 4.780 4.350 0.000 0.000 0.306 152 T C -0.151 174.686 174.700 0.230 0.000 1.020 152 T CA -0.209 62.032 62.100 0.235 0.000 0.948 152 T CB 1.046 70.062 68.868 0.247 0.000 0.962 152 T HN 0.355 nan 8.240 nan 0.000 0.465 153 V N 6.099 126.145 119.914 0.220 0.000 2.432 153 V HA 0.354 4.474 4.120 0.000 0.000 0.275 153 V C 1.150 177.352 176.094 0.180 0.000 1.043 153 V CA -0.326 62.078 62.300 0.173 0.000 0.925 153 V CB 0.877 32.803 31.823 0.171 0.000 0.985 153 V HN 0.918 nan 8.190 nan 0.000 0.466 154 I N 1.304 121.877 120.570 0.005 0.000 4.240 154 I HA 0.746 4.917 4.170 0.000 0.000 0.331 154 I C 0.567 176.514 176.117 -0.282 0.000 1.381 154 I CA -0.082 61.239 61.300 0.035 0.000 1.136 154 I CB 0.847 38.882 38.000 0.058 0.000 1.137 154 I HN 0.624 nan 8.210 nan 0.000 0.411 155 G N 1.844 110.171 108.800 -0.787 0.000 2.655 155 G HA2 0.576 4.536 3.960 0.000 0.000 0.296 155 G HA3 0.576 4.536 3.960 0.000 0.000 0.296 155 G C -2.377 172.022 174.900 -0.834 0.000 1.485 155 G CA -0.533 44.042 45.100 -0.875 0.000 0.869 155 G HN 0.068 nan 8.290 nan 0.000 0.540 156 L N 1.246 122.069 121.223 -0.668 0.000 2.562 156 L HA 0.893 5.233 4.340 0.000 0.000 0.266 156 L C 0.039 176.753 176.870 -0.260 0.000 0.949 156 L CA 0.464 55.088 54.840 -0.359 0.000 0.879 156 L CB 1.718 43.648 42.059 -0.215 0.000 1.278 156 L HN 1.381 nan 8.230 nan 0.000 0.404 157 G N 1.686 110.241 108.800 -0.409 0.000 2.682 157 G HA2 0.475 4.435 3.960 0.000 0.000 0.303 157 G HA3 0.475 4.435 3.960 0.000 0.000 0.303 157 G C 0.087 174.387 174.900 -1.001 0.000 1.341 157 G CA -0.111 44.535 45.100 -0.756 0.000 0.784 157 G HN 0.804 nan 8.290 nan 0.000 0.497 158 G N -0.736 107.502 108.800 -0.938 0.000 2.551 158 G HA2 0.371 4.331 3.960 0.000 0.000 0.216 158 G HA3 0.371 4.331 3.960 0.000 0.000 0.216 158 G C 0.789 175.742 174.900 0.088 0.000 1.137 158 G CA 1.543 46.509 45.100 -0.223 0.000 0.798 158 G HN 1.498 nan 8.290 nan 0.000 0.536 159 S N -1.500 114.116 115.700 -0.140 0.000 2.595 159 S HA 0.424 4.894 4.470 0.000 0.000 0.281 159 S C 0.563 174.646 174.600 -0.861 0.000 1.117 159 S CA -0.173 57.717 58.200 -0.517 0.000 0.873 159 S CB 2.457 65.483 63.200 -0.291 0.000 1.108 159 S HN 0.117 nan 8.310 nan 0.000 0.477 160 E N 1.340 120.661 120.200 -1.465 0.000 2.114 160 E HA -0.273 4.077 4.350 0.000 0.000 0.199 160 E C 1.779 178.155 176.600 -0.374 0.000 1.008 160 E CA 1.705 57.618 56.400 -0.811 0.000 0.810 160 E CB -0.161 29.195 29.700 -0.574 0.000 0.739 160 E HN 0.713 nan 8.360 nan 0.000 0.456 161 K N 0.315 120.526 120.400 -0.315 0.000 2.063 161 K HA -0.250 4.070 4.320 0.000 0.000 0.208 161 K C 2.335 178.846 176.600 -0.150 0.000 1.048 161 K CA 1.777 57.953 56.287 -0.185 0.000 0.928 161 K CB -0.106 32.309 32.500 -0.143 0.000 0.713 161 K HN 0.174 nan 8.250 nan 0.000 0.442 162 Q N -0.333 119.366 119.800 -0.167 0.000 2.119 162 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 162 Q C 1.877 177.802 176.000 -0.124 0.000 0.972 162 Q CA 1.271 57.003 55.803 -0.118 0.000 0.847 162 Q CB -0.084 28.581 28.738 -0.122 0.000 0.903 162 Q HN 0.450 nan 8.270 nan 0.000 0.433 163 A N 0.918 123.641 122.820 -0.162 0.000 1.902 163 A HA -0.224 4.097 4.320 0.000 0.000 0.217 163 A C 1.759 179.261 177.584 -0.136 0.000 1.181 163 A CA 1.619 53.561 52.037 -0.157 0.000 0.623 163 A CB -0.436 18.499 19.000 -0.108 0.000 0.818 163 A HN 0.478 nan 8.150 nan 0.000 0.443 164 E N -0.158 119.970 120.200 -0.120 0.000 2.047 164 E HA -0.177 4.173 4.350 0.000 0.000 0.191 164 E C 1.429 177.992 176.600 -0.062 0.000 0.987 164 E CA 1.408 57.750 56.400 -0.095 0.000 0.799 164 E CB -0.151 29.492 29.700 -0.095 0.000 0.752 164 E HN 0.925 nan 8.360 nan 0.000 0.449 165 E N 0.428 120.597 120.200 -0.051 0.000 2.583 165 E HA 0.212 4.563 4.350 0.000 0.000 0.213 165 E C 0.550 177.154 176.600 0.005 0.000 0.989 165 E CA -0.259 56.129 56.400 -0.019 0.000 0.991 165 E CB 0.832 30.519 29.700 -0.021 0.000 1.040 165 E HN -0.003 nan 8.360 nan 0.000 0.481 166 G N 1.231 110.034 108.800 0.006 0.000 2.467 166 G HA2 0.040 4.000 3.960 0.000 0.000 0.257 166 G HA3 0.040 4.000 3.960 0.000 0.000 0.257 166 G C 0.016 174.979 174.900 0.105 0.000 1.227 166 G CA -0.474 44.654 45.100 0.047 0.000 0.835 166 G HN 0.002 nan 8.290 nan 0.000 0.556 167 E N -0.072 120.196 120.200 0.114 0.000 2.529 167 E HA 0.114 4.464 4.350 0.000 0.000 0.259 167 E C -1.153 175.590 176.600 0.239 0.000 0.966 167 E CA 0.876 57.356 56.400 0.134 0.000 0.937 167 E CB 0.728 30.484 29.700 0.095 0.000 0.923 167 E HN 0.315 nan 8.360 nan 0.000 0.468 168 F N 1.642 121.615 119.950 0.038 0.000 2.652 168 F HA 0.083 4.610 4.527 0.000 0.000 0.320 168 F C -0.699 175.129 175.800 0.046 0.000 1.115 168 F CA -0.700 57.327 58.000 0.045 0.000 1.053 168 F CB 1.255 40.280 39.000 0.042 0.000 1.297 168 F HN 0.301 nan 8.300 nan 0.000 0.471 169 E N 4.395 124.331 120.200 -0.440 0.000 2.129 169 E HA 0.240 4.591 4.350 0.000 0.000 0.283 169 E C -0.180 176.336 176.600 -0.141 0.000 1.080 169 E CA -0.386 55.882 56.400 -0.221 0.000 0.867 169 E CB 0.934 30.497 29.700 -0.228 0.000 1.056 169 E HN 0.669 nan 8.360 nan 0.000 0.404 170 T N 2.089 116.756 114.554 0.189 0.000 2.934 170 T HA 0.100 4.450 4.350 0.000 0.000 0.306 170 T C -0.316 174.510 174.700 0.210 0.000 1.042 170 T CA -0.471 61.823 62.100 0.323 0.000 1.145 170 T CB 0.933 69.947 68.868 0.243 0.000 0.982 170 T HN 0.258 nan 8.240 nan 0.000 0.544 171 V N 5.830 125.912 119.914 0.279 0.000 2.841 171 V HA 0.663 4.783 4.120 0.000 0.000 0.310 171 V C -0.692 175.535 176.094 0.223 0.000 1.090 171 V CA -1.248 61.172 62.300 0.200 0.000 0.930 171 V CB 2.114 34.034 31.823 0.163 0.000 1.014 171 V HN 1.132 nan 8.190 nan 0.000 0.425 172 M N 6.505 126.229 119.600 0.207 0.000 2.149 172 M HA 0.577 5.057 4.480 0.000 0.000 0.342 172 M C -1.954 174.483 176.300 0.227 0.000 1.068 172 M CA -0.741 54.703 55.300 0.240 0.000 0.991 172 M CB 1.252 34.019 32.600 0.278 0.000 1.596 172 M HN 0.573 nan 8.290 nan 0.000 0.439 173 L N 4.092 125.436 121.223 0.202 0.000 2.276 173 L HA 0.414 4.754 4.340 0.000 0.000 0.286 173 L C 0.366 177.295 176.870 0.099 0.000 1.061 173 L CA 0.318 55.242 54.840 0.139 0.000 0.807 173 L CB 1.249 43.370 42.059 0.103 0.000 1.177 173 L HN 0.699 nan 8.230 nan 0.000 0.429 174 S N 4.203 119.921 115.700 0.030 0.000 2.596 174 S HA 0.283 4.753 4.470 0.000 0.000 0.260 174 S C -2.236 172.166 174.600 -0.331 0.000 1.336 174 S CA -0.685 57.372 58.200 -0.238 0.000 0.993 174 S CB 0.217 63.351 63.200 -0.109 0.000 0.923 174 S HN 0.438 nan 8.310 nan 0.000 0.567 175 P HA 0.144 nan 4.420 nan 0.000 0.268 175 P C -0.339 176.839 177.300 -0.204 0.000 1.204 175 P CA 0.106 62.990 63.100 -0.360 0.000 0.768 175 P CB 0.254 31.696 31.700 -0.429 0.000 0.842 176 R N -0.796 119.621 120.500 -0.138 0.000 3.416 176 R HA -0.128 4.212 4.340 0.000 0.000 0.263 176 R C 0.198 176.464 176.300 -0.057 0.000 1.053 176 R CA 1.031 57.080 56.100 -0.085 0.000 0.705 176 R CB -2.754 27.490 30.300 -0.093 0.000 1.124 176 R HN 0.741 nan 8.270 nan 0.000 0.444 177 S N -1.189 114.485 115.700 -0.043 0.000 2.811 177 S HA 0.767 5.237 4.470 0.000 0.000 0.311 177 S C -0.340 174.268 174.600 0.012 0.000 1.152 177 S CA -0.538 57.653 58.200 -0.015 0.000 0.864 177 S CB 3.504 66.693 63.200 -0.017 0.000 1.226 177 S HN 0.333 nan 8.310 nan 0.000 0.541 178 E N -0.134 120.082 120.200 0.026 0.000 2.433 178 E HA 0.619 4.969 4.350 0.000 0.000 0.278 178 E C -1.709 174.923 176.600 0.054 0.000 0.976 178 E CA -0.812 55.613 56.400 0.043 0.000 0.793 178 E CB 1.852 31.575 29.700 0.039 0.000 1.311 178 E HN 0.605 nan 8.360 nan 0.000 0.460 179 Q N 0.517 120.358 119.800 0.068 0.000 2.309 179 Q HA 0.383 4.723 4.340 0.000 0.000 0.273 179 Q C -1.810 174.239 176.000 0.081 0.000 1.040 179 Q CA -0.373 55.475 55.803 0.074 0.000 0.834 179 Q CB 2.541 31.336 28.738 0.095 0.000 1.345 179 Q HN 0.559 nan 8.270 nan 0.000 0.414 180 T N 2.678 117.272 114.554 0.067 0.000 2.829 180 T HA 0.684 5.034 4.350 0.000 0.000 0.282 180 T C -0.761 173.981 174.700 0.069 0.000 0.990 180 T CA -0.342 61.801 62.100 0.071 0.000 1.028 180 T CB 0.867 69.763 68.868 0.046 0.000 0.951 180 T HN 0.558 nan 8.240 nan 0.000 0.460 181 V N 0.872 120.847 119.914 0.102 0.000 2.735 181 V HA 0.647 4.768 4.120 0.000 0.000 0.310 181 V C -0.514 175.638 176.094 0.098 0.000 1.061 181 V CA -1.343 61.009 62.300 0.087 0.000 0.913 181 V CB 1.661 33.582 31.823 0.164 0.000 1.005 181 V HN 0.693 nan 8.190 nan 0.000 0.428 182 K N 2.447 122.875 120.400 0.047 0.000 2.298 182 K HA 0.682 5.002 4.320 0.000 0.000 0.280 182 K C 0.007 176.676 176.600 0.115 0.000 1.032 182 K CA 0.232 56.549 56.287 0.050 0.000 0.958 182 K CB 1.298 33.807 32.500 0.014 0.000 0.978 182 K HN 1.107 nan 8.250 nan 0.000 0.472 183 S N 1.137 116.911 115.700 0.123 0.000 2.597 183 S HA 0.551 5.021 4.470 0.000 0.000 0.274 183 S C -1.451 173.180 174.600 0.052 0.000 1.132 183 S CA -0.798 57.525 58.200 0.205 0.000 0.835 183 S CB 0.984 64.450 63.200 0.443 0.000 1.092 183 S HN 0.637 nan 8.310 nan 0.000 0.457 184 A N 2.351 125.137 122.820 -0.058 0.000 2.272 184 A HA 0.586 4.906 4.320 0.000 0.000 0.275 184 A C 0.311 177.566 177.584 -0.548 0.000 1.096 184 A CA -0.556 51.295 52.037 -0.310 0.000 0.822 184 A CB 0.061 18.847 19.000 -0.356 0.000 1.088 184 A HN 0.863 nan 8.150 nan 0.000 0.495 185 N N -0.098 118.337 118.700 -0.442 0.000 2.488 185 N HA 0.289 5.029 4.740 0.000 0.000 0.274 185 N C -1.791 173.503 175.510 -0.360 0.000 1.111 185 N CA 0.330 53.196 53.050 -0.308 0.000 0.974 185 N CB 0.254 38.629 38.487 -0.186 0.000 1.089 185 N HN 0.446 nan 8.380 nan 0.000 0.465 186 Y N 2.280 122.726 120.300 0.244 0.000 2.376 186 Y HA 0.245 4.796 4.550 0.000 0.000 0.340 186 Y C 1.504 177.492 175.900 0.147 0.000 0.965 186 Y CA -0.969 57.236 58.100 0.175 0.000 1.078 186 Y CB 1.300 39.857 38.460 0.162 0.000 1.193 186 Y HN 0.531 nan 8.280 nan 0.000 0.452 187 N N 1.195 120.046 118.700 0.252 0.000 2.043 187 N HA -0.127 4.613 4.740 0.000 0.000 0.193 187 N C -0.202 175.405 175.510 0.161 0.000 1.037 187 N CA 1.450 54.601 53.050 0.168 0.000 0.851 187 N CB 0.146 38.714 38.487 0.135 0.000 1.027 187 N HN 0.653 nan 8.380 nan 0.000 0.422 188 T N 3.269 117.928 114.554 0.176 0.000 2.912 188 T HA 0.421 4.771 4.350 0.000 0.000 0.326 188 T C -2.677 172.047 174.700 0.039 0.000 1.080 188 T CA -1.160 60.988 62.100 0.081 0.000 1.000 188 T CB 2.144 71.047 68.868 0.059 0.000 1.008 188 T HN 0.102 nan 8.240 nan 0.000 0.473 189 P HA 0.332 nan 4.420 nan 0.000 0.276 189 P C -1.135 176.047 177.300 -0.197 0.000 1.230 189 P CA -0.359 62.668 63.100 -0.121 0.000 0.776 189 P CB 0.386 31.899 31.700 -0.312 0.000 0.888 190 Y N 1.975 122.204 120.300 -0.119 0.000 2.376 190 Y HA 0.568 5.119 4.550 0.000 0.000 0.340 190 Y C 0.039 175.875 175.900 -0.106 0.000 0.965 190 Y CA -0.683 57.388 58.100 -0.048 0.000 1.078 190 Y CB 1.765 40.158 38.460 -0.111 0.000 1.193 190 Y HN 0.204 nan 8.280 nan 0.000 0.452 191 L N 2.452 123.755 121.223 0.133 0.000 2.386 191 L HA 0.749 5.090 4.340 0.000 0.000 0.271 191 L C -0.853 176.043 176.870 0.043 0.000 0.993 191 L CA -0.384 54.472 54.840 0.027 0.000 0.819 191 L CB 1.860 43.974 42.059 0.091 0.000 1.294 191 L HN 0.575 nan 8.230 nan 0.000 0.414 192 S N 2.776 118.430 115.700 -0.077 0.000 2.473 192 S HA 0.691 5.161 4.470 0.000 0.000 0.307 192 S C -1.154 173.404 174.600 -0.071 0.000 1.094 192 S CA -0.410 57.719 58.200 -0.119 0.000 1.070 192 S CB 0.854 63.953 63.200 -0.169 0.000 1.019 192 S HN 0.548 nan 8.310 nan 0.000 0.480 193 Y N 2.058 122.318 120.300 -0.068 0.000 2.665 193 Y HA 0.794 5.344 4.550 0.000 0.000 0.336 193 Y C -1.053 174.825 175.900 -0.038 0.000 1.085 193 Y CA -1.509 56.564 58.100 -0.045 0.000 1.096 193 Y CB 0.698 39.126 38.460 -0.052 0.000 1.301 193 Y HN 0.424 nan 8.280 nan 0.000 0.493 194 I N 3.312 123.973 120.570 0.152 0.000 2.339 194 I HA 0.288 4.458 4.170 0.000 0.000 0.290 194 I C -0.710 175.529 176.117 0.204 0.000 0.994 194 I CA -0.766 60.584 61.300 0.082 0.000 1.191 194 I CB 1.220 39.289 38.000 0.115 0.000 1.343 194 I HN 0.773 nan 8.210 nan 0.000 0.458 195 N N 3.953 122.718 118.700 0.108 0.000 2.418 195 N HA 0.144 4.884 4.740 0.000 0.000 0.283 195 N C 0.363 175.875 175.510 0.003 0.000 1.267 195 N CA -0.524 52.575 53.050 0.081 0.000 0.975 195 N CB 0.383 38.911 38.487 0.069 0.000 1.167 195 N HN 0.360 nan 8.380 nan 0.000 0.581 196 D N -1.330 118.982 120.400 -0.147 0.000 2.221 196 D HA -0.154 4.486 4.640 0.000 0.000 0.204 196 D C 0.825 176.916 176.300 -0.348 0.000 0.982 196 D CA 1.484 55.328 54.000 -0.260 0.000 0.857 196 D CB -0.320 40.204 40.800 -0.459 0.000 0.934 196 D HN 0.578 nan 8.370 nan 0.000 0.475 197 Y N -0.527 119.809 120.300 0.059 0.000 2.466 197 Y HA 0.299 4.849 4.550 0.000 0.000 0.272 197 Y C 1.920 177.840 175.900 0.033 0.000 1.169 197 Y CA 0.175 58.297 58.100 0.038 0.000 1.285 197 Y CB 0.485 38.951 38.460 0.010 0.000 1.078 197 Y HN 0.017 nan 8.280 nan 0.000 0.523 198 G N -0.105 108.767 108.800 0.120 0.000 2.157 198 G HA2 -0.221 3.739 3.960 0.000 0.000 0.239 198 G HA3 -0.221 3.739 3.960 0.000 0.000 0.239 198 G C 0.662 175.597 174.900 0.059 0.000 0.982 198 G CA -0.214 44.940 45.100 0.090 0.000 0.650 198 G HN 0.706 nan 8.290 nan 0.000 0.527 199 G N -0.710 108.128 108.800 0.064 0.000 2.572 199 G HA2 0.554 4.514 3.960 0.000 0.000 0.261 199 G HA3 0.554 4.514 3.960 0.000 0.000 0.261 199 G C 0.116 174.958 174.900 -0.098 0.000 1.197 199 G CA -0.625 44.473 45.100 -0.005 0.000 0.870 199 G HN 0.453 nan 8.290 nan 0.000 0.548 200 R N 1.252 121.659 120.500 -0.156 0.000 2.651 200 R HA 0.276 4.616 4.340 0.000 0.000 0.282 200 R C -2.460 173.636 176.300 -0.340 0.000 1.565 200 R CA -1.039 54.908 56.100 -0.255 0.000 1.661 200 R CB 1.324 31.532 30.300 -0.153 0.000 1.189 200 R HN 0.350 nan 8.270 nan 0.000 0.621 201 P HA 0.086 nan 4.420 nan 0.000 0.271 201 P C -0.645 176.415 177.300 -0.400 0.000 1.244 201 P CA -0.380 62.463 63.100 -0.428 0.000 0.793 201 P CB 0.795 32.222 31.700 -0.455 0.000 0.984 202 V N 1.278 121.086 119.914 -0.178 0.000 2.638 202 V HA 0.280 4.400 4.120 0.000 0.000 0.306 202 V C -0.413 175.702 176.094 0.035 0.000 1.052 202 V CA -0.627 61.640 62.300 -0.056 0.000 0.885 202 V CB 1.715 33.530 31.823 -0.013 0.000 0.999 202 V HN 0.292 nan 8.190 nan 0.000 0.424 203 L N 2.807 124.081 121.223 0.085 0.000 2.344 203 L HA 0.654 4.994 4.340 0.000 0.000 0.272 203 L C 0.375 177.206 176.870 -0.064 0.000 1.035 203 L CA 0.251 55.088 54.840 -0.005 0.000 0.807 203 L CB 1.793 43.833 42.059 -0.032 0.000 1.237 203 L HN 0.702 nan 8.230 nan 0.000 0.442 204 S N 1.589 117.131 115.700 -0.262 0.000 2.498 204 S HA 0.692 5.162 4.470 0.000 0.000 0.317 204 S C -0.756 173.578 174.600 -0.442 0.000 1.090 204 S CA -0.402 57.529 58.200 -0.448 0.000 1.089 204 S CB 0.145 63.122 63.200 -0.371 0.000 0.997 204 S HN 0.234 nan 8.310 nan 0.000 0.470 205 F N 3.589 123.320 119.950 -0.364 0.000 2.403 205 F HA 0.602 5.129 4.527 0.000 0.000 0.326 205 F C 0.400 176.101 175.800 -0.164 0.000 1.081 205 F CA -1.026 56.847 58.000 -0.213 0.000 1.041 205 F CB 1.008 39.899 39.000 -0.181 0.000 1.234 205 F HN 0.316 nan 8.300 nan 0.000 0.503 206 I N 2.426 123.048 120.570 0.087 0.000 2.466 206 I HA 0.181 4.351 4.170 0.000 0.000 0.279 206 I C -0.866 175.309 176.117 0.097 0.000 1.033 206 I CA -0.536 60.794 61.300 0.050 0.000 1.123 206 I CB 0.849 38.849 38.000 0.001 0.000 1.237 206 I HN 0.476 nan 8.210 nan 0.000 0.460 207 c N 4.871 123.531 118.600 0.101 0.000 2.527 207 c HA 0.331 4.901 4.570 0.000 0.000 0.396 207 c C 0.972 175.107 174.090 0.076 0.000 1.289 207 c CA -0.401 55.991 56.329 0.105 0.000 2.047 207 c CB 0.064 42.648 42.510 0.124 0.000 2.568 207 c HN 0.777 nan 8.230 nan 0.000 0.573 208 N N 1.070 119.812 118.700 0.070 0.000 2.664 208 N HA 0.510 5.251 4.740 0.000 0.000 0.257 208 N C 0.290 175.829 175.510 0.047 0.000 1.108 208 N CA 0.992 54.072 53.050 0.050 0.000 0.822 208 N CB 0.416 38.929 38.487 0.043 0.000 1.199 208 N HN 1.090 nan 8.380 nan 0.000 0.529 209 G N 1.760 110.586 108.800 0.042 0.000 2.596 209 G HA2 -0.300 3.660 3.960 0.000 0.000 0.258 209 G HA3 -0.300 3.660 3.960 0.000 0.000 0.258 209 G C 0.594 175.517 174.900 0.039 0.000 1.207 209 G CA 0.322 45.442 45.100 0.033 0.000 0.954 209 G HN 1.133 nan 8.290 nan 0.000 0.551 210 S N 0.034 115.756 115.700 0.036 0.000 2.539 210 S HA 0.478 4.948 4.470 0.000 0.000 0.221 210 S C 0.844 175.483 174.600 0.066 0.000 0.987 210 S CA 0.472 58.694 58.200 0.036 0.000 0.929 210 S CB 0.448 63.655 63.200 0.012 0.000 0.832 210 S HN 0.670 nan 8.310 nan 0.000 0.492 211 R N 0.430 120.973 120.500 0.071 0.000 2.460 211 R HA 0.659 4.999 4.340 0.000 0.000 0.303 211 R C -1.309 175.055 176.300 0.107 0.000 0.968 211 R CA -0.471 55.679 56.100 0.084 0.000 0.889 211 R CB 1.370 31.710 30.300 0.067 0.000 1.123 211 R HN 0.306 nan 8.270 nan 0.000 0.455 212 c N 1.603 120.280 118.600 0.128 0.000 2.547 212 c HA 0.644 5.214 4.570 0.000 0.000 0.313 212 c C -0.114 174.177 174.090 0.335 0.000 1.191 212 c CA -0.865 55.576 56.329 0.187 0.000 1.474 212 c CB 1.417 43.993 42.510 0.109 0.000 2.081 212 c HN 0.924 nan 8.230 nan 0.000 0.476 213 S N 0.882 116.796 115.700 0.357 0.000 2.632 213 S HA 0.786 5.257 4.470 0.000 0.000 0.289 213 S C -0.881 173.642 174.600 -0.128 0.000 1.115 213 S CA -0.638 57.705 58.200 0.237 0.000 0.889 213 S CB 0.810 64.057 63.200 0.077 0.000 1.116 213 S HN 0.586 nan 8.310 nan 0.000 0.486 214 V N 2.772 122.366 119.914 -0.534 0.000 2.585 214 V HA 0.156 4.276 4.120 0.000 0.000 0.296 214 V C 0.743 176.630 176.094 -0.345 0.000 1.035 214 V CA -0.272 61.581 62.300 -0.744 0.000 1.084 214 V CB -0.094 31.363 31.823 -0.611 0.000 0.953 214 V HN 0.963 nan 8.190 nan 0.000 0.483 215 K N 3.963 124.183 120.400 -0.301 0.000 2.368 215 K HA 0.418 4.738 4.320 0.000 0.000 0.282 215 K C 0.972 177.492 176.600 -0.134 0.000 1.035 215 K CA 0.031 56.218 56.287 -0.167 0.000 0.973 215 K CB 0.633 33.050 32.500 -0.138 0.000 0.957 215 K HN 0.542 nan 8.250 nan 0.000 0.474 216 K N 2.250 122.596 120.400 -0.091 0.000 1.984 216 K HA -0.026 4.294 4.320 0.000 0.000 0.209 216 K C 1.150 177.715 176.600 -0.058 0.000 1.046 216 K CA 2.270 58.515 56.287 -0.070 0.000 0.934 216 K CB -0.982 31.489 32.500 -0.048 0.000 0.717 216 K HN 0.998 nan 8.250 nan 0.000 0.438 217 E N 0.000 120.171 120.200 -0.048 0.000 2.725 217 E HA 0.000 4.350 4.350 0.000 0.000 0.291 217 E CA 0.000 nan 56.400 nan 0.000 0.976 217 E CB 0.000 nan 29.700 nan 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440