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 3lzg_1_E DATA FIRST_RESID 11 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDKHNGK LcKLGVAPLH DATA SEQUENCE LGKcNIAGWI LGNPEcESLS TASWSYIVEP SSDNGTcYPG DFIDYEELRE DATA SEQUENCE QLSSVERFEI FPKTSSWPNH DSKGVTAAcP HAGAKSFYKN LIWLVKKGNS DATA SEQUENCE YPKLSKSYIN DKGKEVLVLW GIHHPSTSAD QQSLYQNADT YVFVGSSRYS DATA SEQUENCE KKFKPEIAIR PKVRDQEGRM NYYWTLVEPG DKITFEATGN LVVPRYAFAM DATA SEQUENCE ERNAGGIIIS DTPVHDcNTT cQTPKGAINT SLPFQNIHPI TIGKcPKYVK DATA SEQUENCE STKLRLATGL RNIPS 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.299 176.300 -0.001 0.000 2.045 11 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 11 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 12 T N -0.804 113.749 114.554 -0.002 0.000 2.863 12 T HA 0.778 5.128 4.350 0.002 0.000 0.285 12 T C -0.825 173.875 174.700 -0.002 0.000 1.009 12 T CA -0.873 61.226 62.100 -0.002 0.000 0.989 12 T CB 1.513 70.379 68.868 -0.003 0.000 1.004 12 T HN 0.404 nan 8.240 nan 0.000 0.455 13 L N 1.961 123.183 121.223 -0.001 0.000 2.441 13 L HA 0.671 5.012 4.340 0.002 0.000 0.270 13 L C -1.450 175.421 176.870 0.001 0.000 0.973 13 L CA -0.377 54.463 54.840 0.001 0.000 0.842 13 L CB 0.911 42.972 42.059 0.003 0.000 1.239 13 L HN 0.967 nan 8.230 nan 0.000 0.406 14 C N 5.290 124.589 119.300 -0.002 0.000 2.319 14 C HA 0.583 5.044 4.460 0.002 0.000 0.323 14 C C 0.126 175.117 174.990 0.002 0.000 1.277 14 C CA -1.038 57.978 59.018 -0.003 0.000 1.517 14 C CB 0.568 28.300 27.740 -0.013 0.000 2.206 14 C HN 0.729 nan 8.230 nan 0.000 0.486 15 I N 2.181 122.759 120.570 0.013 0.000 2.371 15 I HA 0.809 4.980 4.170 0.002 0.000 0.290 15 I C 0.273 176.410 176.117 0.034 0.000 1.028 15 I CA 0.623 61.939 61.300 0.026 0.000 1.345 15 I CB 0.362 38.383 38.000 0.034 0.000 1.407 15 I HN 0.711 nan 8.210 nan 0.000 0.501 16 G N 5.112 113.931 108.800 0.033 0.000 2.866 16 G HA2 0.615 4.576 3.960 0.002 0.000 0.289 16 G HA3 0.615 4.576 3.960 0.002 0.000 0.289 16 G C -1.536 173.425 174.900 0.101 0.000 1.396 16 G CA -0.772 44.334 45.100 0.010 0.000 0.848 16 G HN 0.786 nan 8.290 nan 0.000 0.515 17 Y N -1.821 118.507 120.300 0.046 0.000 2.730 17 Y HA 0.816 5.367 4.550 0.002 0.000 0.325 17 Y C 0.002 175.971 175.900 0.114 0.000 1.132 17 Y CA -1.452 56.692 58.100 0.073 0.000 1.206 17 Y CB 0.761 39.258 38.460 0.061 0.000 1.390 17 Y HN 0.716 nan 8.280 nan 0.000 0.555 18 H N 0.555 119.780 119.070 0.258 0.000 2.483 18 H HA 0.797 5.354 4.556 0.002 0.000 0.338 18 H C -1.338 174.091 175.328 0.168 0.000 1.152 18 H CA -0.320 55.820 56.048 0.154 0.000 1.264 18 H CB 1.308 31.161 29.762 0.151 0.000 1.510 18 H HN 1.025 nan 8.280 nan 0.000 0.530 19 A N 3.776 126.217 122.820 -0.633 0.000 2.549 19 A HA 0.552 4.872 4.320 0.002 0.000 0.297 19 A C -1.269 175.890 177.584 -0.708 0.000 1.061 19 A CA -0.614 51.109 52.037 -0.524 0.000 0.690 19 A CB 1.384 20.263 19.000 -0.201 0.000 1.287 19 A HN 0.991 nan 8.150 nan 0.000 0.402 20 N N -0.033 118.420 118.700 -0.411 0.000 3.418 20 N HA 0.248 4.989 4.740 0.002 0.000 0.316 20 N C 0.096 175.541 175.510 -0.108 0.000 1.601 20 N CA -0.199 52.734 53.050 -0.195 0.000 0.805 20 N CB 0.045 38.493 38.487 -0.065 0.000 1.873 20 N HN 0.432 nan 8.380 nan 0.000 0.615 21 N N -0.833 117.834 118.700 -0.054 0.000 2.515 21 N HA -0.041 4.700 4.740 0.002 0.000 0.185 21 N C -0.187 175.293 175.510 -0.050 0.000 1.109 21 N CA 0.158 53.183 53.050 -0.041 0.000 0.903 21 N CB -0.401 38.074 38.487 -0.018 0.000 0.969 21 N HN 0.503 nan 8.380 nan 0.000 0.450 22 S N -0.512 115.143 115.700 -0.075 0.000 2.573 22 S HA -0.021 4.450 4.470 0.002 0.000 0.297 22 S C 0.788 175.351 174.600 -0.061 0.000 1.280 22 S CA 0.411 58.562 58.200 -0.082 0.000 1.061 22 S CB 0.224 63.339 63.200 -0.143 0.000 0.812 22 S HN 0.456 nan 8.310 nan 0.000 0.500 23 T N 2.922 117.449 114.554 -0.044 0.000 3.043 23 T HA 0.164 4.515 4.350 0.002 0.000 0.272 23 T C -0.527 174.158 174.700 -0.025 0.000 0.990 23 T CA -0.413 61.668 62.100 -0.032 0.000 0.897 23 T CB -0.223 68.630 68.868 -0.024 0.000 1.111 23 T HN 0.696 nan 8.240 nan 0.000 0.529 24 D N 3.578 123.961 120.400 -0.028 0.000 2.412 24 D HA 0.105 4.746 4.640 0.002 0.000 0.257 24 D C 0.373 176.664 176.300 -0.014 0.000 1.217 24 D CA 0.483 54.472 54.000 -0.017 0.000 0.897 24 D CB 1.136 41.928 40.800 -0.013 0.000 1.132 24 D HN 0.420 nan 8.370 nan 0.000 0.493 25 T N -1.143 113.405 114.554 -0.010 0.000 2.771 25 T HA 0.536 4.887 4.350 0.002 0.000 0.281 25 T C 0.156 174.853 174.700 -0.005 0.000 0.982 25 T CA -0.928 61.167 62.100 -0.008 0.000 0.978 25 T CB 1.519 70.381 68.868 -0.010 0.000 0.930 25 T HN 0.218 nan 8.240 nan 0.000 0.447 26 V N -0.417 119.495 119.914 -0.004 0.000 2.960 26 V HA 0.741 4.862 4.120 0.002 0.000 0.315 26 V C -1.164 174.926 176.094 -0.006 0.000 1.087 26 V CA -1.051 61.248 62.300 -0.002 0.000 0.982 26 V CB 2.141 33.966 31.823 0.004 0.000 1.039 26 V HN 0.897 nan 8.190 nan 0.000 0.437 27 D N 1.964 122.359 120.400 -0.009 0.000 2.256 27 D HA 0.559 5.200 4.640 0.002 0.000 0.246 27 D C -0.320 175.972 176.300 -0.012 0.000 1.042 27 D CA 0.054 54.047 54.000 -0.012 0.000 0.841 27 D CB 2.148 42.939 40.800 -0.016 0.000 1.223 27 D HN 0.971 nan 8.370 nan 0.000 0.470 28 T N -1.450 113.097 114.554 -0.012 0.000 2.908 28 T HA 0.163 4.514 4.350 0.002 0.000 0.290 28 T C 1.135 175.826 174.700 -0.014 0.000 1.034 28 T CA -0.702 61.391 62.100 -0.012 0.000 1.010 28 T CB 1.842 70.703 68.868 -0.011 0.000 1.068 28 T HN 0.036 nan 8.240 nan 0.000 0.481 29 V N 2.716 122.622 119.914 -0.014 0.000 2.428 29 V HA -0.103 4.018 4.120 0.002 0.000 0.255 29 V C 2.063 178.148 176.094 -0.014 0.000 1.080 29 V CA 2.007 64.298 62.300 -0.015 0.000 1.083 29 V CB -0.683 31.131 31.823 -0.014 0.000 0.665 29 V HN 0.821 nan 8.190 nan 0.000 0.461 30 L N -0.415 120.800 121.223 -0.013 0.000 2.477 30 L HA 0.288 4.629 4.340 0.002 0.000 0.220 30 L C 0.791 177.654 176.870 -0.012 0.000 1.106 30 L CA 1.068 55.901 54.840 -0.012 0.000 0.851 30 L CB -0.268 41.784 42.059 -0.012 0.000 0.994 30 L HN 0.811 nan 8.230 nan 0.000 0.462 31 E N -2.312 117.880 120.200 -0.012 0.000 2.400 31 E HA 0.301 4.652 4.350 0.002 0.000 0.285 31 E C -1.196 175.397 176.600 -0.012 0.000 1.005 31 E CA -0.946 55.447 56.400 -0.011 0.000 0.816 31 E CB 1.090 30.784 29.700 -0.010 0.000 1.220 31 E HN -0.305 nan 8.360 nan 0.000 0.426 32 K N 1.765 122.158 120.400 -0.012 0.000 2.098 32 K HA 0.300 4.621 4.320 0.002 0.000 0.257 32 K C 0.112 176.706 176.600 -0.011 0.000 0.999 32 K CA -0.672 55.608 56.287 -0.012 0.000 0.924 32 K CB 0.510 33.003 32.500 -0.013 0.000 1.028 32 K HN 0.809 nan 8.250 nan 0.000 0.466 33 N N 0.703 119.396 118.700 -0.011 0.000 2.586 33 N HA -0.186 4.555 4.740 0.002 0.000 0.282 33 N C -1.432 174.072 175.510 -0.009 0.000 1.171 33 N CA 0.185 53.229 53.050 -0.010 0.000 0.733 33 N CB -0.287 38.194 38.487 -0.010 0.000 0.910 33 N HN 0.182 nan 8.380 nan 0.000 0.548 34 V N 2.497 122.405 119.914 -0.009 0.000 2.417 34 V HA 0.296 4.417 4.120 0.002 0.000 0.291 34 V C 0.607 176.695 176.094 -0.010 0.000 1.024 34 V CA -0.574 61.720 62.300 -0.009 0.000 0.861 34 V CB 1.962 33.780 31.823 -0.009 0.000 0.985 34 V HN 0.331 nan 8.190 nan 0.000 0.436 35 T N 5.129 119.676 114.554 -0.012 0.000 2.794 35 T HA 0.471 4.822 4.350 0.002 0.000 0.296 35 T C -0.002 174.688 174.700 -0.017 0.000 0.949 35 T CA -0.240 61.850 62.100 -0.017 0.000 1.101 35 T CB 1.014 69.869 68.868 -0.021 0.000 0.905 35 T HN 0.652 nan 8.240 nan 0.000 0.516 36 V N 0.994 120.897 119.914 -0.020 0.000 2.881 36 V HA 0.603 4.724 4.120 0.002 0.000 0.316 36 V C 1.352 177.414 176.094 -0.053 0.000 1.070 36 V CA -0.707 61.584 62.300 -0.014 0.000 0.976 36 V CB 1.176 33.006 31.823 0.012 0.000 1.038 36 V HN 0.887 nan 8.190 nan 0.000 0.446 37 T N -1.056 113.466 114.554 -0.053 0.000 2.904 37 T HA 0.092 4.443 4.350 0.002 0.000 0.267 37 T C 0.459 174.812 174.700 -0.580 0.000 1.059 37 T CA 1.344 63.314 62.100 -0.217 0.000 1.137 37 T CB -0.504 68.367 68.868 0.005 0.000 0.879 37 T HN 0.911 nan 8.240 nan 0.000 0.467 38 H N 0.091 119.194 119.070 0.056 0.000 3.046 38 H HA 0.664 5.221 4.556 0.002 0.000 0.363 38 H C -0.927 174.418 175.328 0.028 0.000 1.203 38 H CA -0.527 55.547 56.048 0.044 0.000 1.169 38 H CB 2.077 31.868 29.762 0.047 0.000 1.851 38 H HN 0.394 nan 8.280 nan 0.000 0.546 39 S N 0.387 116.163 115.700 0.126 0.000 2.565 39 S HA 0.610 5.081 4.470 0.002 0.000 0.274 39 S C -1.207 173.430 174.600 0.063 0.000 1.144 39 S CA -0.658 57.588 58.200 0.076 0.000 0.849 39 S CB 0.883 64.110 63.200 0.045 0.000 1.103 39 S HN 0.937 nan 8.310 nan 0.000 0.455 40 V N -0.134 119.810 119.914 0.050 0.000 2.769 40 V HA 0.804 4.925 4.120 0.002 0.000 0.312 40 V C -0.349 175.768 176.094 0.039 0.000 1.061 40 V CA -0.843 61.481 62.300 0.041 0.000 0.931 40 V CB 1.433 33.278 31.823 0.035 0.000 1.010 40 V HN 1.028 nan 8.190 nan 0.000 0.433 41 N N 2.137 120.858 118.700 0.035 0.000 2.524 41 N HA 0.514 5.255 4.740 0.002 0.000 0.283 41 N C 0.182 175.722 175.510 0.049 0.000 1.142 41 N CA -0.439 52.635 53.050 0.040 0.000 0.984 41 N CB 1.377 39.884 38.487 0.033 0.000 1.155 41 N HN 0.838 nan 8.380 nan 0.000 0.467 42 L N 1.527 122.797 121.223 0.078 0.000 2.766 42 L HA 0.352 4.693 4.340 0.002 0.000 0.242 42 L C -0.404 176.556 176.870 0.150 0.000 1.136 42 L CA -0.170 54.736 54.840 0.111 0.000 0.933 42 L CB 0.305 42.485 42.059 0.202 0.000 1.241 42 L HN 0.443 nan 8.230 nan 0.000 0.522 43 L N 0.537 121.834 121.223 0.122 0.000 2.298 43 L HA 0.424 4.765 4.340 0.002 0.000 0.284 43 L C -0.089 176.828 176.870 0.079 0.000 1.013 43 L CA -0.319 54.597 54.840 0.126 0.000 0.824 43 L CB 1.302 43.422 42.059 0.101 0.000 1.221 43 L HN -0.141 nan 8.230 nan 0.000 0.418 44 E N 2.106 122.353 120.200 0.080 0.000 2.166 44 E HA 0.134 4.485 4.350 0.002 0.000 0.279 44 E C -0.191 176.458 176.600 0.082 0.000 1.095 44 E CA 0.248 56.688 56.400 0.067 0.000 0.888 44 E CB 0.699 30.436 29.700 0.062 0.000 1.041 44 E HN 0.704 nan 8.360 nan 0.000 0.414 45 D N 2.716 123.154 120.400 0.063 0.000 2.441 45 D HA 0.034 4.675 4.640 0.002 0.000 0.210 45 D C -0.227 176.105 176.300 0.053 0.000 1.102 45 D CA -0.064 53.974 54.000 0.064 0.000 0.840 45 D CB 0.030 40.854 40.800 0.039 0.000 0.990 45 D HN 0.344 nan 8.370 nan 0.000 0.505 46 K N 0.063 120.484 120.400 0.034 0.000 2.267 46 K HA 0.606 4.927 4.320 0.002 0.000 0.246 46 K C -0.969 175.647 176.600 0.027 0.000 0.954 46 K CA -0.893 55.374 56.287 -0.033 0.000 0.824 46 K CB 1.495 33.956 32.500 -0.065 0.000 1.167 46 K HN 0.187 nan 8.250 nan 0.000 0.431 47 H N -1.541 117.536 119.070 0.012 0.000 2.946 47 H HA 0.277 4.834 4.556 0.002 0.000 0.365 47 H C -0.073 175.248 175.328 -0.013 0.000 1.197 47 H CA -0.990 55.059 56.048 0.002 0.000 1.131 47 H CB 0.836 30.602 29.762 0.006 0.000 1.849 47 H HN 0.712 nan 8.280 nan 0.000 0.555 48 N N 0.156 118.947 118.700 0.153 0.000 2.494 48 N HA 0.040 4.781 4.740 0.002 0.000 0.182 48 N C 1.279 176.844 175.510 0.091 0.000 1.076 48 N CA 0.614 53.701 53.050 0.060 0.000 0.908 48 N CB -0.319 38.176 38.487 0.012 0.000 0.967 48 N HN 1.202 nan 8.380 nan 0.000 0.449 49 G N -0.320 108.667 108.800 0.311 0.000 2.225 49 G HA2 -0.328 3.632 3.960 0.002 0.000 0.267 49 G HA3 -0.328 3.632 3.960 0.002 0.000 0.267 49 G C -0.449 174.474 174.900 0.039 0.000 1.024 49 G CA 0.776 45.996 45.100 0.199 0.000 0.784 49 G HN 0.589 nan 8.290 nan 0.000 0.507 50 K N -1.089 119.317 120.400 0.011 0.000 2.435 50 K HA 0.730 5.051 4.320 0.002 0.000 0.251 50 K C -0.098 176.553 176.600 0.086 0.000 0.954 50 K CA -0.979 55.318 56.287 0.017 0.000 0.820 50 K CB 1.917 34.316 32.500 -0.169 0.000 1.292 50 K HN 0.083 nan 8.250 nan 0.000 0.436 51 L N 2.126 123.447 121.223 0.163 0.000 2.264 51 L HA 0.442 4.783 4.340 0.002 0.000 0.289 51 L C -0.525 176.462 176.870 0.195 0.000 1.044 51 L CA -0.835 54.109 54.840 0.173 0.000 0.807 51 L CB 0.877 43.060 42.059 0.207 0.000 1.192 51 L HN 0.642 nan 8.230 nan 0.000 0.425 52 c N 1.563 120.283 118.600 0.199 0.000 2.423 52 c HA 0.435 5.006 4.570 0.002 0.000 0.378 52 c C 0.506 174.720 174.090 0.207 0.000 1.244 52 c CA -1.207 55.222 56.329 0.166 0.000 1.978 52 c CB 1.454 44.030 42.510 0.110 0.000 2.252 52 c HN 0.684 nan 8.230 nan 0.000 0.526 53 K N 0.523 121.002 120.400 0.133 0.000 2.237 53 K HA 0.390 4.711 4.320 0.002 0.000 0.270 53 K C -0.715 175.978 176.600 0.155 0.000 1.015 53 K CA 0.113 56.470 56.287 0.117 0.000 0.949 53 K CB 0.343 32.882 32.500 0.066 0.000 0.976 53 K HN 0.467 nan 8.250 nan 0.000 0.472 54 L N 2.506 123.834 121.223 0.176 0.000 2.892 54 L HA 0.176 4.517 4.340 0.002 0.000 0.251 54 L C 1.087 178.014 176.870 0.095 0.000 1.339 54 L CA -0.285 54.643 54.840 0.148 0.000 0.900 54 L CB 0.775 42.962 42.059 0.213 0.000 1.246 54 L HN 0.981 nan 8.230 nan 0.000 0.524 55 G N 0.678 109.501 108.800 0.039 0.000 3.222 55 G HA2 -0.137 3.824 3.960 0.002 0.000 0.206 55 G HA3 -0.137 3.824 3.960 0.002 0.000 0.206 55 G C 0.414 175.333 174.900 0.031 0.000 1.160 55 G CA 0.424 45.544 45.100 0.032 0.000 0.754 55 G HN 0.259 nan 8.290 nan 0.000 0.604 56 V N -0.090 119.848 119.914 0.040 0.000 2.487 56 V HA 0.697 4.818 4.120 0.002 0.000 0.298 56 V C 0.538 176.647 176.094 0.025 0.000 1.028 56 V CA -1.123 61.196 62.300 0.032 0.000 0.860 56 V CB 1.342 33.181 31.823 0.028 0.000 0.991 56 V HN 0.382 nan 8.190 nan 0.000 0.427 57 A N 7.580 130.399 122.820 -0.001 0.000 2.445 57 A HA 0.655 4.976 4.320 0.002 0.000 0.242 57 A C -2.074 175.414 177.584 -0.159 0.000 1.075 57 A CA -0.923 51.081 52.037 -0.056 0.000 0.777 57 A CB -0.071 18.904 19.000 -0.040 0.000 1.013 57 A HN 0.654 nan 8.150 nan 0.000 0.493 58 P HA 0.304 nan 4.420 nan 0.000 0.276 58 P C -0.779 176.274 177.300 -0.411 0.000 1.261 58 P CA -0.466 62.218 63.100 -0.693 0.000 0.800 58 P CB 0.671 31.558 31.700 -1.354 0.000 1.066 59 L N 1.834 122.735 121.223 -0.538 0.000 2.255 59 L HA 0.318 4.659 4.340 0.002 0.000 0.289 59 L C -0.070 176.426 176.870 -0.623 0.000 1.046 59 L CA -0.324 54.100 54.840 -0.692 0.000 0.816 59 L CB -0.443 40.735 42.059 -1.468 0.000 1.197 59 L HN 0.378 nan 8.230 nan 0.000 0.427 60 H N 5.945 124.727 119.070 -0.480 0.000 2.604 60 H HA 0.233 4.790 4.556 0.002 0.000 0.306 60 H C 0.470 175.558 175.328 -0.401 0.000 1.075 60 H CA -0.055 55.770 56.048 -0.373 0.000 1.357 60 H CB 1.392 31.008 29.762 -0.244 0.000 1.426 60 H HN 0.820 nan 8.280 nan 0.000 0.470 61 L N 4.375 125.284 121.223 -0.523 0.000 2.599 61 L HA 0.079 4.420 4.340 0.002 0.000 0.230 61 L C 1.775 178.588 176.870 -0.095 0.000 1.141 61 L CA 0.567 55.184 54.840 -0.372 0.000 0.877 61 L CB -0.300 41.495 42.059 -0.441 0.000 1.009 61 L HN 0.957 nan 8.230 nan 0.000 0.447 62 G N 2.342 111.221 108.800 0.130 0.000 2.591 62 G HA2 -0.428 3.533 3.960 0.002 0.000 0.298 62 G HA3 -0.428 3.533 3.960 0.002 0.000 0.298 62 G C 0.695 175.629 174.900 0.057 0.000 1.195 62 G CA 0.658 45.848 45.100 0.150 0.000 0.989 62 G HN 0.520 nan 8.290 nan 0.000 0.551 63 K N -0.022 120.398 120.400 0.033 0.000 2.487 63 K HA 0.425 4.746 4.320 0.002 0.000 0.192 63 K C 0.773 177.374 176.600 0.003 0.000 1.027 63 K CA 0.761 57.058 56.287 0.016 0.000 1.054 63 K CB -0.221 32.290 32.500 0.019 0.000 0.824 63 K HN 0.514 nan 8.250 nan 0.000 0.510 64 c N 1.934 120.531 118.600 -0.005 0.000 2.407 64 c HA 0.432 5.002 4.570 0.002 0.000 0.366 64 c C -0.187 173.876 174.090 -0.045 0.000 1.213 64 c CA -1.138 55.189 56.329 -0.004 0.000 2.011 64 c CB 0.989 43.527 42.510 0.047 0.000 2.306 64 c HN 0.645 nan 8.230 nan 0.000 0.527 65 N N -0.099 118.586 118.700 -0.025 0.000 2.592 65 N HA 0.460 5.201 4.740 0.002 0.000 0.292 65 N C 0.464 175.971 175.510 -0.005 0.000 1.260 65 N CA -1.040 51.986 53.050 -0.040 0.000 0.910 65 N CB 0.148 38.633 38.487 -0.004 0.000 1.257 65 N HN 0.568 nan 8.380 nan 0.000 0.569 66 I N -0.285 120.278 120.570 -0.010 0.000 2.194 66 I HA -0.315 3.856 4.170 0.002 0.000 0.246 66 I C 2.275 178.421 176.117 0.049 0.000 1.093 66 I CA 2.056 63.368 61.300 0.019 0.000 1.355 66 I CB -0.676 37.261 38.000 -0.104 0.000 1.046 66 I HN 0.707 nan 8.210 nan 0.000 0.413 67 A N 1.234 124.022 122.820 -0.054 0.000 1.865 67 A HA -0.144 4.177 4.320 0.002 0.000 0.217 67 A C 2.493 180.011 177.584 -0.110 0.000 1.191 67 A CA 2.082 53.918 52.037 -0.335 0.000 0.623 67 A CB -1.542 17.030 19.000 -0.714 0.000 0.826 67 A HN 0.464 nan 8.150 nan 0.000 0.444 68 G N -1.878 106.890 108.800 -0.053 0.000 2.418 68 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 68 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 68 G C 1.395 176.318 174.900 0.039 0.000 1.158 68 G CA 1.133 46.238 45.100 0.008 0.000 0.771 68 G HN 0.672 nan 8.290 nan 0.000 0.545 69 W N 0.748 121.973 121.300 -0.124 0.000 2.380 69 W HA 0.012 4.673 4.660 0.001 0.000 0.317 69 W C 2.231 178.668 176.519 -0.137 0.000 1.196 69 W CA 1.255 58.513 57.345 -0.144 0.000 1.307 69 W CB -0.476 28.860 29.460 -0.208 0.000 1.157 69 W HN 0.147 nan 8.180 nan 0.000 0.483 70 I N 0.636 121.098 120.570 -0.180 0.000 2.226 70 I HA -0.126 4.045 4.170 0.002 0.000 0.245 70 I C 1.258 177.254 176.117 -0.201 0.000 1.100 70 I CA 1.225 62.298 61.300 -0.379 0.000 1.374 70 I CB -0.931 36.973 38.000 -0.159 0.000 1.057 70 I HN -0.207 nan 8.210 nan 0.000 0.413 71 L N -0.599 120.547 121.223 -0.128 0.000 2.475 71 L HA 0.288 4.629 4.340 0.002 0.000 0.253 71 L C 1.220 178.042 176.870 -0.081 0.000 1.198 71 L CA 0.058 54.793 54.840 -0.175 0.000 0.814 71 L CB -0.062 41.684 42.059 -0.522 0.000 1.134 71 L HN 0.111 nan 8.230 nan 0.000 0.478 72 G N 0.018 108.830 108.800 0.020 0.000 3.639 72 G HA2 -0.051 3.910 3.960 0.002 0.000 0.279 72 G HA3 -0.051 3.910 3.960 0.002 0.000 0.279 72 G C 0.375 175.267 174.900 -0.015 0.000 1.312 72 G CA -0.340 44.756 45.100 -0.006 0.000 1.355 72 G HN 0.619 nan 8.290 nan 0.000 0.595 73 N N 1.232 119.955 118.700 0.039 0.000 2.132 73 N HA -0.046 4.695 4.740 0.002 0.000 0.280 73 N C -1.184 174.236 175.510 -0.149 0.000 1.318 73 N CA -0.831 52.183 53.050 -0.061 0.000 0.822 73 N CB 1.428 39.911 38.487 -0.007 0.000 1.058 73 N HN 0.001 nan 8.380 nan 0.000 0.489 74 P HA -0.131 nan 4.420 nan 0.000 0.218 74 P C 0.542 177.624 177.300 -0.363 0.000 1.146 74 P CA 1.208 64.050 63.100 -0.431 0.000 0.813 74 P CB 0.280 31.719 31.700 -0.436 0.000 0.778 75 E N -1.562 118.566 120.200 -0.120 0.000 2.481 75 E HA -0.007 4.344 4.350 0.002 0.000 0.195 75 E C 0.311 176.913 176.600 0.003 0.000 1.047 75 E CA 0.321 56.718 56.400 -0.005 0.000 0.867 75 E CB -0.403 29.308 29.700 0.019 0.000 0.858 75 E HN 0.288 nan 8.360 nan 0.000 0.513 76 c N 0.960 119.547 118.600 -0.022 0.000 2.370 76 c HA 0.187 4.758 4.570 0.002 0.000 0.354 76 c C 2.078 176.187 174.090 0.030 0.000 1.218 76 c CA -0.927 55.420 56.329 0.031 0.000 2.154 76 c CB 1.572 44.115 42.510 0.056 0.000 2.391 76 c HN 0.429 nan 8.230 nan 0.000 0.540 77 E N 1.382 121.638 120.200 0.093 0.000 2.037 77 E HA -0.182 4.169 4.350 0.002 0.000 0.214 77 E C 0.547 177.178 176.600 0.051 0.000 1.041 77 E CA 2.112 58.565 56.400 0.089 0.000 0.872 77 E CB 0.004 29.781 29.700 0.129 0.000 0.785 77 E HN 0.853 nan 8.360 nan 0.000 0.476 78 S N -2.029 113.704 115.700 0.055 0.000 2.915 78 S HA -0.116 4.355 4.470 0.002 0.000 0.856 78 S C -1.267 173.364 174.600 0.052 0.000 0.921 78 S CA 0.020 58.198 58.200 -0.036 0.000 1.422 78 S CB -0.734 62.413 63.200 -0.088 0.000 1.018 78 S HN 0.249 nan 8.310 nan 0.000 0.230 79 L N 5.529 126.785 121.223 0.056 0.000 2.495 79 L HA 0.522 4.863 4.340 0.002 0.000 0.248 79 L C 1.059 177.980 176.870 0.085 0.000 1.229 79 L CA 0.214 55.132 54.840 0.130 0.000 0.942 79 L CB 0.896 43.126 42.059 0.284 0.000 1.242 79 L HN 0.696 nan 8.230 nan 0.000 0.484 80 S N -0.780 114.933 115.700 0.022 0.000 2.595 80 S HA -0.022 4.449 4.470 0.002 0.000 0.235 80 S C 0.912 175.544 174.600 0.054 0.000 0.974 80 S CA 0.936 59.130 58.200 -0.010 0.000 0.942 80 S CB -0.527 62.650 63.200 -0.037 0.000 0.766 80 S HN 0.741 nan 8.310 nan 0.000 0.536 81 T N -0.830 113.777 114.554 0.089 0.000 2.930 81 T HA 0.795 5.146 4.350 0.002 0.000 0.290 81 T C -0.211 174.569 174.700 0.134 0.000 1.052 81 T CA -0.909 61.251 62.100 0.100 0.000 1.017 81 T CB 1.693 70.608 68.868 0.079 0.000 1.137 81 T HN 0.063 nan 8.240 nan 0.000 0.511 82 A N 1.553 124.441 122.820 0.113 0.000 2.483 82 A HA 0.614 4.935 4.320 0.002 0.000 0.238 82 A C 0.401 178.052 177.584 0.111 0.000 1.070 82 A CA -0.274 51.828 52.037 0.109 0.000 0.770 82 A CB -0.713 18.330 19.000 0.073 0.000 1.008 82 A HN 1.737 nan 8.150 nan 0.000 0.497 83 S N -0.085 115.640 115.700 0.042 0.000 2.606 83 S HA 0.539 5.010 4.470 0.002 0.000 0.290 83 S C -1.076 173.561 174.600 0.062 0.000 1.103 83 S CA -0.617 57.490 58.200 -0.155 0.000 0.870 83 S CB -0.194 62.928 63.200 -0.129 0.000 1.077 83 S HN 1.663 nan 8.310 nan 0.000 0.448 84 W N 0.243 121.499 121.300 -0.074 0.000 3.033 84 W HA 0.762 5.423 4.660 0.002 0.000 0.336 84 W C 0.657 177.121 176.519 -0.092 0.000 1.173 84 W CA -0.477 56.790 57.345 -0.129 0.000 1.185 84 W CB 0.780 30.114 29.460 -0.211 0.000 1.425 84 W HN 0.718 nan 8.180 nan 0.000 0.536 85 S N 0.139 115.918 115.700 0.132 0.000 2.439 85 S HA 0.198 4.669 4.470 0.002 0.000 0.224 85 S C 0.017 174.801 174.600 0.306 0.000 1.029 85 S CA 1.097 59.392 58.200 0.158 0.000 0.946 85 S CB -0.643 62.673 63.200 0.194 0.000 0.797 85 S HN 0.813 nan 8.310 nan 0.000 0.504 86 Y N -1.202 119.190 120.300 0.154 0.000 2.764 86 Y HA 0.739 5.289 4.550 0.001 0.000 0.331 86 Y C -1.567 174.331 175.900 -0.004 0.000 1.280 86 Y CA -2.012 56.140 58.100 0.088 0.000 1.065 86 Y CB 0.619 39.075 38.460 -0.006 0.000 1.319 86 Y HN -0.053 nan 8.280 nan 0.000 0.453 87 I N 2.509 123.077 120.570 -0.003 0.000 2.433 87 I HA 0.537 4.708 4.170 0.002 0.000 0.292 87 I C -1.063 174.926 176.117 -0.214 0.000 1.001 87 I CA -1.270 59.832 61.300 -0.329 0.000 1.119 87 I CB 1.966 39.712 38.000 -0.422 0.000 1.289 87 I HN 0.428 nan 8.210 nan 0.000 0.438 88 V N 5.923 125.609 119.914 -0.379 0.000 2.435 88 V HA 0.444 4.565 4.120 0.002 0.000 0.290 88 V C 0.046 175.782 176.094 -0.596 0.000 1.030 88 V CA -0.362 61.715 62.300 -0.373 0.000 0.881 88 V CB 1.661 33.290 31.823 -0.323 0.000 0.983 88 V HN 0.815 nan 8.190 nan 0.000 0.445 89 E N 4.947 124.886 120.200 -0.434 0.000 2.475 89 E HA 0.502 4.853 4.350 0.002 0.000 0.221 89 E C -2.248 174.200 176.600 -0.254 0.000 0.793 89 E CA -1.442 54.738 56.400 -0.366 0.000 0.922 89 E CB 2.421 31.968 29.700 -0.255 0.000 1.778 89 E HN 0.352 nan 8.360 nan 0.000 0.392 90 P HA 0.143 nan 4.420 nan 0.000 0.244 90 P C 0.220 177.508 177.300 -0.021 0.000 1.191 90 P CA 0.543 63.624 63.100 -0.031 0.000 0.829 90 P CB 0.483 32.170 31.700 -0.022 0.000 1.008 91 S N -1.821 113.870 115.700 -0.015 0.000 2.597 91 S HA 0.135 4.606 4.470 0.002 0.000 0.224 91 S C 0.737 175.331 174.600 -0.009 0.000 0.955 91 S CA -0.192 58.004 58.200 -0.007 0.000 0.933 91 S CB -0.756 62.444 63.200 -0.001 0.000 0.788 91 S HN -0.124 nan 8.310 nan 0.000 0.488 92 S N 3.329 119.016 115.700 -0.021 0.000 2.519 92 S HA 0.099 4.570 4.470 0.002 0.000 0.320 92 S C 0.556 175.147 174.600 -0.015 0.000 1.179 92 S CA -0.332 57.854 58.200 -0.024 0.000 1.173 92 S CB 0.148 63.317 63.200 -0.051 0.000 1.224 92 S HN 0.392 nan 8.310 nan 0.000 0.542 93 D N 2.916 123.312 120.400 -0.006 0.000 2.216 93 D HA -0.020 4.621 4.640 0.002 0.000 0.208 93 D C -0.023 176.276 176.300 -0.002 0.000 0.960 93 D CA 0.574 54.573 54.000 -0.002 0.000 0.861 93 D CB 0.072 40.873 40.800 0.002 0.000 0.985 93 D HN 0.522 nan 8.370 nan 0.000 0.493 94 N N 0.760 119.460 118.700 -0.001 0.000 2.454 94 N HA 0.178 4.918 4.740 0.002 0.000 0.285 94 N C 0.445 175.954 175.510 -0.002 0.000 1.233 94 N CA -0.384 52.666 53.050 0.001 0.000 1.036 94 N CB 1.077 39.567 38.487 0.004 0.000 1.423 94 N HN 0.065 nan 8.380 nan 0.000 0.495 95 G N 0.151 108.947 108.800 -0.008 0.000 3.267 95 G HA2 0.124 4.085 3.960 0.002 0.000 0.200 95 G HA3 0.124 4.085 3.960 0.002 0.000 0.200 95 G C -0.248 174.652 174.900 0.001 0.000 1.603 95 G CA -0.425 44.655 45.100 -0.033 0.000 0.753 95 G HN 0.375 nan 8.290 nan 0.000 0.755 96 T N 0.056 114.600 114.554 -0.017 0.000 2.987 96 T HA 0.253 4.604 4.350 0.002 0.000 0.288 96 T C 1.636 176.441 174.700 0.174 0.000 0.981 96 T CA 0.166 62.304 62.100 0.063 0.000 1.031 96 T CB -0.135 68.737 68.868 0.008 0.000 0.976 96 T HN 0.733 nan 8.240 nan 0.000 0.612 97 c N 1.999 120.695 118.600 0.159 0.000 2.413 97 c HA 0.037 4.608 4.570 0.002 0.000 0.277 97 c C 1.193 175.373 174.090 0.150 0.000 1.265 97 c CA -0.510 55.854 56.329 0.059 0.000 1.752 97 c CB -1.680 40.772 42.510 -0.097 0.000 1.998 97 c HN 0.800 nan 8.230 nan 0.000 0.489 98 Y N 4.764 125.182 120.300 0.195 0.000 2.336 98 Y HA 0.482 5.033 4.550 0.002 0.000 0.335 98 Y C -2.098 173.972 175.900 0.284 0.000 1.046 98 Y CA -2.869 55.389 58.100 0.264 0.000 1.198 98 Y CB 0.590 39.264 38.460 0.357 0.000 1.182 98 Y HN 0.176 nan 8.280 nan 0.000 0.502 99 P HA 0.397 nan 4.420 nan 0.000 0.271 99 P C -0.258 177.171 177.300 0.215 0.000 1.218 99 P CA 0.310 63.468 63.100 0.097 0.000 0.780 99 P CB 1.330 33.010 31.700 -0.033 0.000 0.901 100 G N 1.129 110.042 108.800 0.189 0.000 2.341 100 G HA2 0.094 4.055 3.960 0.002 0.000 0.293 100 G HA3 0.094 4.055 3.960 0.002 0.000 0.293 100 G C -2.066 172.903 174.900 0.116 0.000 1.298 100 G CA -0.766 44.403 45.100 0.116 0.000 0.868 100 G HN 0.432 nan 8.290 nan 0.000 0.540 101 D N -0.586 119.822 120.400 0.014 0.000 2.225 101 D HA 0.551 5.192 4.640 0.002 0.000 0.248 101 D C -0.776 175.534 176.300 0.015 0.000 1.096 101 D CA 0.024 54.036 54.000 0.021 0.000 0.863 101 D CB 1.018 41.796 40.800 -0.038 0.000 1.156 101 D HN 0.246 nan 8.370 nan 0.000 0.450 102 F N 5.270 125.217 119.950 -0.006 0.000 2.303 102 F HA 0.297 4.825 4.527 0.001 0.000 0.368 102 F C -0.491 175.318 175.800 0.015 0.000 1.105 102 F CA -1.103 56.895 58.000 -0.003 0.000 1.153 102 F CB 0.176 39.055 39.000 -0.202 0.000 1.362 102 F HN 0.217 nan 8.300 nan 0.000 0.511 103 I N 5.868 126.423 120.570 -0.025 0.000 2.598 103 I HA 0.006 4.177 4.170 0.002 0.000 0.284 103 I C 0.479 176.827 176.117 0.385 0.000 1.140 103 I CA 0.226 61.529 61.300 0.004 0.000 1.420 103 I CB -0.215 37.534 38.000 -0.419 0.000 1.387 103 I HN 0.558 nan 8.210 nan 0.000 0.553 104 D N 4.731 125.356 120.400 0.374 0.000 2.699 104 D HA -0.285 4.356 4.640 0.002 0.000 0.239 104 D C 0.886 177.579 176.300 0.655 0.000 1.136 104 D CA 0.614 54.900 54.000 0.476 0.000 0.668 104 D CB -1.089 39.963 40.800 0.421 0.000 1.060 104 D HN 0.693 nan 8.370 nan 0.000 0.429 105 Y N 0.983 121.481 120.300 0.329 0.000 2.114 105 Y HA -0.185 4.366 4.550 0.002 0.000 0.284 105 Y C 1.994 177.850 175.900 -0.074 0.000 1.143 105 Y CA 2.364 60.486 58.100 0.036 0.000 1.135 105 Y CB -0.010 38.404 38.460 -0.076 0.000 0.980 105 Y HN 0.029 nan 8.280 nan 0.000 0.499 106 E N 0.070 120.159 120.200 -0.186 0.000 2.204 106 E HA -0.142 4.209 4.350 0.002 0.000 0.194 106 E C 2.024 178.537 176.600 -0.145 0.000 0.989 106 E CA 1.165 57.394 56.400 -0.285 0.000 0.824 106 E CB -0.168 29.442 29.700 -0.150 0.000 0.756 106 E HN 0.434 nan 8.360 nan 0.000 0.477 107 E N 0.209 120.435 120.200 0.043 0.000 2.072 107 E HA -0.128 4.223 4.350 0.002 0.000 0.191 107 E C 1.998 178.629 176.600 0.052 0.000 0.985 107 E CA 0.490 56.985 56.400 0.157 0.000 0.801 107 E CB -0.226 29.696 29.700 0.371 0.000 0.750 107 E HN 0.202 nan 8.360 nan 0.000 0.452 108 L N 1.559 122.694 121.223 -0.147 0.000 2.017 108 L HA -0.160 4.181 4.340 0.002 0.000 0.208 108 L C 2.286 178.905 176.870 -0.419 0.000 1.073 108 L CA 1.703 56.127 54.840 -0.694 0.000 0.745 108 L CB -0.424 40.961 42.059 -1.123 0.000 0.894 108 L HN -0.046 nan 8.230 nan 0.000 0.432 109 R N -0.510 119.739 120.500 -0.419 0.000 2.112 109 R HA -0.273 4.068 4.340 0.002 0.000 0.242 109 R C 2.259 178.438 176.300 -0.203 0.000 1.137 109 R CA 1.990 57.870 56.100 -0.367 0.000 0.944 109 R CB -0.520 29.467 30.300 -0.521 0.000 0.857 109 R HN 0.417 nan 8.270 nan 0.000 0.435 110 E N 0.597 120.705 120.200 -0.153 0.000 2.077 110 E HA -0.183 4.168 4.350 0.002 0.000 0.193 110 E C 2.041 178.624 176.600 -0.030 0.000 0.989 110 E CA 1.414 57.773 56.400 -0.068 0.000 0.800 110 E CB 0.083 29.762 29.700 -0.036 0.000 0.746 110 E HN 0.278 nan 8.360 nan 0.000 0.452 111 Q N -0.438 119.340 119.800 -0.037 0.000 2.224 111 Q HA -0.089 4.252 4.340 0.002 0.000 0.203 111 Q C 2.107 178.110 176.000 0.004 0.000 0.970 111 Q CA 0.877 56.680 55.803 0.000 0.000 0.865 111 Q CB 0.087 28.842 28.738 0.029 0.000 0.922 111 Q HN 0.402 nan 8.270 nan 0.000 0.445 112 L N 0.851 122.074 121.223 0.000 0.000 2.529 112 L HA -0.029 4.312 4.340 0.002 0.000 0.223 112 L C 2.492 179.536 176.870 0.290 0.000 1.113 112 L CA 0.418 55.343 54.840 0.142 0.000 0.861 112 L CB -0.311 41.825 42.059 0.129 0.000 1.012 112 L HN 0.199 nan 8.230 nan 0.000 0.461 113 S N -0.906 114.876 115.700 0.135 0.000 2.381 113 S HA -0.203 4.268 4.470 0.002 0.000 0.230 113 S C 1.105 175.889 174.600 0.306 0.000 1.052 113 S CA 1.393 59.685 58.200 0.154 0.000 1.068 113 S CB -0.293 62.938 63.200 0.053 0.000 0.918 113 S HN 0.336 nan 8.310 nan 0.000 0.448 114 S N -0.792 114.992 115.700 0.140 0.000 2.575 114 S HA 0.685 5.156 4.470 0.002 0.000 0.278 114 S C -0.565 173.855 174.600 -0.299 0.000 1.139 114 S CA -0.616 57.560 58.200 -0.039 0.000 0.954 114 S CB 1.676 64.885 63.200 0.016 0.000 1.054 114 S HN 0.255 nan 8.310 nan 0.000 0.483 115 V N 3.120 122.583 119.914 -0.751 0.000 5.994 115 V HA 0.727 4.848 4.120 0.002 0.000 0.290 115 V C -0.648 175.141 176.094 -0.510 0.000 1.597 115 V CA -0.725 61.173 62.300 -0.670 0.000 0.696 115 V CB 1.222 32.477 31.823 -0.947 0.000 1.436 115 V HN 0.868 nan 8.190 nan 0.000 0.409 116 E N 0.424 120.780 120.200 0.259 0.000 2.522 116 E HA 0.281 4.632 4.350 0.002 0.000 0.315 116 E C -1.119 175.711 176.600 0.382 0.000 0.917 116 E CA -0.516 56.048 56.400 0.273 0.000 0.796 116 E CB 1.587 31.395 29.700 0.180 0.000 1.323 116 E HN 0.493 nan 8.360 nan 0.000 0.397 117 R N 4.018 124.731 120.500 0.354 0.000 2.438 117 R HA 0.385 4.726 4.340 0.002 0.000 0.287 117 R C -0.945 175.467 176.300 0.188 0.000 1.077 117 R CA 0.070 56.278 56.100 0.180 0.000 1.034 117 R CB 0.330 30.681 30.300 0.085 0.000 0.993 117 R HN 0.372 nan 8.270 nan 0.000 0.459 118 F N 0.004 119.924 119.950 -0.049 0.000 2.613 118 F HA 0.330 4.858 4.527 0.002 0.000 0.310 118 F C -1.002 174.797 175.800 -0.001 0.000 1.085 118 F CA -1.290 56.715 58.000 0.009 0.000 0.945 118 F CB 1.396 40.374 39.000 -0.035 0.000 1.298 118 F HN 0.446 nan 8.300 nan 0.000 0.455 119 E N 3.646 123.792 120.200 -0.090 0.000 1.865 119 E HA 0.171 4.522 4.350 0.002 0.000 0.269 119 E C 1.093 177.425 176.600 -0.446 0.000 1.177 119 E CA -0.181 55.952 56.400 -0.444 0.000 0.932 119 E CB 0.461 29.951 29.700 -0.350 0.000 1.066 119 E HN 0.856 nan 8.360 nan 0.000 0.405 120 I N 3.765 123.821 120.570 -0.855 0.000 2.163 120 I HA -0.231 3.940 4.170 0.002 0.000 0.243 120 I C -0.059 175.652 176.117 -0.677 0.000 1.085 120 I CA 1.261 61.977 61.300 -0.972 0.000 1.347 120 I CB 0.266 37.405 38.000 -1.435 0.000 1.044 120 I HN 0.335 nan 8.210 nan 0.000 0.408 121 F N 1.802 121.565 119.950 -0.313 0.000 2.564 121 F HA 0.442 4.970 4.527 0.001 0.000 0.361 121 F C -2.379 173.251 175.800 -0.283 0.000 1.161 121 F CA -3.427 54.413 58.000 -0.267 0.000 1.198 121 F CB -0.166 38.750 39.000 -0.140 0.000 1.424 121 F HN -0.146 nan 8.300 nan 0.000 0.517 122 P HA -0.010 nan 4.420 nan 0.000 0.260 122 P C 1.142 178.367 177.300 -0.126 0.000 1.185 122 P CA 0.132 63.144 63.100 -0.146 0.000 0.763 122 P CB 0.847 32.484 31.700 -0.106 0.000 0.776 123 K N 2.852 123.222 120.400 -0.051 0.000 2.107 123 K HA -0.255 4.066 4.320 0.002 0.000 0.211 123 K C 1.569 178.190 176.600 0.035 0.000 1.049 123 K CA 2.488 58.815 56.287 0.066 0.000 0.927 123 K CB -0.428 32.109 32.500 0.061 0.000 0.714 123 K HN 0.568 nan 8.250 nan 0.000 0.452 124 T N -2.654 111.890 114.554 -0.017 0.000 2.951 124 T HA -0.039 4.312 4.350 0.002 0.000 0.268 124 T C 1.771 176.438 174.700 -0.055 0.000 1.073 124 T CA 1.267 63.357 62.100 -0.017 0.000 1.134 124 T CB -0.013 68.848 68.868 -0.012 0.000 0.884 124 T HN 0.308 nan 8.240 nan 0.000 0.479 125 S N -0.245 115.382 115.700 -0.121 0.000 2.589 125 S HA 0.252 4.723 4.470 0.002 0.000 0.235 125 S C 1.929 176.363 174.600 -0.277 0.000 1.051 125 S CA 0.043 58.154 58.200 -0.148 0.000 0.978 125 S CB -0.054 63.078 63.200 -0.112 0.000 0.929 125 S HN 0.356 nan 8.310 nan 0.000 0.523 126 S N 0.998 116.384 115.700 -0.523 0.000 2.406 126 S HA 0.080 4.551 4.470 0.002 0.000 0.228 126 S C -0.231 173.688 174.600 -1.136 0.000 1.020 126 S CA 0.488 58.067 58.200 -1.035 0.000 0.965 126 S CB -0.346 61.913 63.200 -1.568 0.000 0.798 126 S HN 0.840 nan 8.310 nan 0.000 0.488 127 W N 1.983 123.241 121.300 -0.070 0.000 2.165 127 W HA 0.414 5.075 4.660 0.001 0.000 0.288 127 W C -2.305 174.209 176.519 -0.008 0.000 0.900 127 W CA -1.808 55.504 57.345 -0.055 0.000 1.914 127 W CB 0.100 29.502 29.460 -0.096 0.000 2.091 127 W HN 0.026 nan 8.180 nan 0.000 0.399 128 P HA -0.070 nan 4.420 nan 0.000 0.233 128 P C 0.172 177.506 177.300 0.057 0.000 1.167 128 P CA 1.234 64.370 63.100 0.059 0.000 0.770 128 P CB 0.432 32.139 31.700 0.011 0.000 0.837 129 N N -1.972 116.791 118.700 0.106 0.000 2.184 129 N HA 0.065 4.806 4.740 0.002 0.000 0.206 129 N C -0.339 174.990 175.510 -0.303 0.000 1.151 129 N CA -0.200 52.810 53.050 -0.067 0.000 0.878 129 N CB 0.107 38.538 38.487 -0.095 0.000 1.014 129 N HN 0.268 nan 8.380 nan 0.000 0.512 130 H N -0.872 118.147 119.070 -0.085 0.000 2.928 130 H HA 0.222 4.779 4.556 0.002 0.000 0.371 130 H C -1.306 173.957 175.328 -0.109 0.000 1.186 130 H CA -0.883 55.046 56.048 -0.198 0.000 1.134 130 H CB 1.147 30.682 29.762 -0.377 0.000 1.824 130 H HN -0.119 nan 8.280 nan 0.000 0.554 131 D N 0.996 121.385 120.400 -0.019 0.000 2.336 131 D HA 0.035 4.676 4.640 0.002 0.000 0.249 131 D C 0.164 176.427 176.300 -0.063 0.000 1.213 131 D CA 0.050 54.025 54.000 -0.041 0.000 0.870 131 D CB 0.675 41.428 40.800 -0.078 0.000 1.076 131 D HN 0.606 nan 8.370 nan 0.000 0.483 132 S N 2.823 118.514 115.700 -0.014 0.000 2.677 132 S HA 0.094 4.565 4.470 0.002 0.000 0.246 132 S C 0.613 175.201 174.600 -0.020 0.000 1.005 132 S CA -0.654 57.538 58.200 -0.013 0.000 1.062 132 S CB -0.153 63.124 63.200 0.128 0.000 0.778 132 S HN 0.368 nan 8.310 nan 0.000 0.461 133 K N 0.564 120.889 120.400 -0.125 0.000 2.412 133 K HA 0.014 4.335 4.320 0.002 0.000 0.242 133 K C 0.930 177.346 176.600 -0.305 0.000 1.111 133 K CA 1.707 57.868 56.287 -0.209 0.000 1.127 133 K CB -0.529 31.835 32.500 -0.227 0.000 0.675 133 K HN 0.915 nan 8.250 nan 0.000 0.401 134 G N -0.656 107.863 108.800 -0.468 0.000 2.245 134 G HA2 0.007 3.968 3.960 0.002 0.000 0.116 134 G HA3 0.007 3.968 3.960 0.002 0.000 0.116 134 G C -0.553 174.071 174.900 -0.461 0.000 1.054 134 G CA -0.385 44.302 45.100 -0.689 0.000 0.728 134 G HN 0.805 nan 8.290 nan 0.000 0.483 135 V N -2.066 117.653 119.914 -0.326 0.000 2.769 135 V HA 0.993 5.114 4.120 0.002 0.000 0.312 135 V C 0.049 176.097 176.094 -0.077 0.000 1.058 135 V CA -0.147 62.108 62.300 -0.075 0.000 0.952 135 V CB 1.892 33.698 31.823 -0.029 0.000 1.019 135 V HN 0.877 nan 8.190 nan 0.000 0.445 136 T N 1.375 115.998 114.554 0.115 0.000 2.900 136 T HA 0.682 5.033 4.350 0.002 0.000 0.303 136 T C 0.859 175.646 174.700 0.145 0.000 1.142 136 T CA 0.249 62.449 62.100 0.168 0.000 1.007 136 T CB 1.916 71.055 68.868 0.452 0.000 1.156 136 T HN 1.343 nan 8.240 nan 0.000 0.490 137 A N 2.051 124.941 122.820 0.116 0.000 2.015 137 A HA 0.327 4.648 4.320 0.002 0.000 0.219 137 A C 2.451 180.090 177.584 0.092 0.000 1.163 137 A CA 1.841 53.928 52.037 0.082 0.000 0.646 137 A CB -1.067 17.969 19.000 0.060 0.000 0.806 137 A HN 1.150 nan 8.150 nan 0.000 0.448 138 A N -1.280 121.622 122.820 0.136 0.000 1.933 138 A HA -0.100 4.221 4.320 0.002 0.000 0.218 138 A C 1.258 178.896 177.584 0.090 0.000 1.175 138 A CA 1.392 53.497 52.037 0.115 0.000 0.628 138 A CB -0.779 18.320 19.000 0.165 0.000 0.814 138 A HN 0.557 nan 8.150 nan 0.000 0.444 139 c N 1.403 120.066 118.600 0.104 0.000 2.376 139 c HA 0.449 5.020 4.570 0.002 0.000 0.341 139 c C -2.499 171.616 174.090 0.041 0.000 1.106 139 c CA -1.674 54.656 56.329 0.002 0.000 1.631 139 c CB -0.314 42.132 42.510 -0.106 0.000 1.649 139 c HN 0.383 nan 8.230 nan 0.000 0.456 140 P HA 0.269 nan 4.420 nan 0.000 0.278 140 P C -0.755 176.632 177.300 0.145 0.000 1.258 140 P CA 0.176 63.325 63.100 0.082 0.000 0.811 140 P CB 0.727 32.463 31.700 0.060 0.000 1.063 141 H N 0.497 119.571 119.070 0.006 0.000 3.083 141 H HA 0.380 4.937 4.556 0.002 0.000 0.339 141 H C -0.349 174.983 175.328 0.007 0.000 1.020 141 H CA -0.428 55.623 56.048 0.004 0.000 1.360 141 H CB 1.338 31.104 29.762 0.007 0.000 1.811 141 H HN 0.651 nan 8.280 nan 0.000 0.493 142 A N 3.016 125.683 122.820 -0.255 0.000 2.640 142 A HA -0.194 4.127 4.320 0.002 0.000 0.300 142 A C 1.407 178.940 177.584 -0.086 0.000 1.499 142 A CA 1.604 53.512 52.037 -0.216 0.000 0.759 142 A CB -2.096 16.713 19.000 -0.318 0.000 1.048 142 A HN 1.934 nan 8.150 nan 0.000 0.450 143 G N -3.040 105.739 108.800 -0.035 0.000 2.272 143 G HA2 0.347 4.308 3.960 0.002 0.000 0.280 143 G HA3 0.347 4.308 3.960 0.002 0.000 0.280 143 G C 0.460 175.361 174.900 0.002 0.000 1.067 143 G CA 1.208 46.302 45.100 -0.010 0.000 0.902 143 G HN 2.830 nan 8.290 nan 0.000 0.500 144 A N -0.765 122.068 122.820 0.021 0.000 2.594 144 A HA 0.777 5.098 4.320 0.002 0.000 0.295 144 A C 0.046 177.662 177.584 0.053 0.000 1.071 144 A CA -0.649 51.405 52.037 0.029 0.000 0.685 144 A CB 0.992 20.005 19.000 0.022 0.000 1.285 144 A HN 0.389 nan 8.150 nan 0.000 0.405 145 K N 1.134 121.558 120.400 0.041 0.000 2.430 145 K HA 0.310 4.631 4.320 0.002 0.000 0.280 145 K C 0.215 176.858 176.600 0.072 0.000 1.063 145 K CA 0.583 56.901 56.287 0.050 0.000 1.071 145 K CB 0.447 32.956 32.500 0.016 0.000 0.899 145 K HN 0.642 nan 8.250 nan 0.000 0.473 146 S N 2.850 118.614 115.700 0.107 0.000 2.851 146 S HA 0.757 5.228 4.470 0.002 0.000 0.313 146 S C -1.679 173.051 174.600 0.218 0.000 1.163 146 S CA -0.765 57.514 58.200 0.133 0.000 0.850 146 S CB 0.798 64.071 63.200 0.121 0.000 1.245 146 S HN 0.452 nan 8.310 nan 0.000 0.558 147 F N -0.362 119.568 119.950 -0.034 0.000 2.985 147 F HA 0.568 5.096 4.527 0.001 0.000 0.322 147 F C -1.809 173.900 175.800 -0.152 0.000 1.187 147 F CA -1.194 56.754 58.000 -0.086 0.000 0.910 147 F CB 0.418 39.479 39.000 0.100 0.000 1.411 147 F HN 0.661 nan 8.300 nan 0.000 0.492 148 Y N 3.109 122.992 120.300 -0.695 0.000 2.712 148 Y HA 0.124 4.676 4.550 0.002 0.000 0.333 148 Y C 1.606 177.436 175.900 -0.118 0.000 1.225 148 Y CA 0.173 57.982 58.100 -0.485 0.000 1.499 148 Y CB 0.297 38.310 38.460 -0.745 0.000 1.288 148 Y HN 0.366 nan 8.280 nan 0.000 0.575 149 K N 1.890 122.329 120.400 0.065 0.000 2.057 149 K HA -0.125 4.196 4.320 0.002 0.000 0.206 149 K C 0.655 177.394 176.600 0.232 0.000 1.050 149 K CA 1.115 57.471 56.287 0.116 0.000 0.935 149 K CB -0.026 32.482 32.500 0.013 0.000 0.715 149 K HN 0.738 nan 8.250 nan 0.000 0.439 150 N N 0.506 119.314 118.700 0.180 0.000 2.461 150 N HA 0.033 4.774 4.740 0.002 0.000 0.188 150 N C 0.057 175.652 175.510 0.143 0.000 1.134 150 N CA 0.322 53.502 53.050 0.217 0.000 0.878 150 N CB 0.397 38.970 38.487 0.143 0.000 0.972 150 N HN 0.113 nan 8.380 nan 0.000 0.456 151 L N 0.282 121.622 121.223 0.196 0.000 2.409 151 L HA 0.549 4.890 4.340 0.002 0.000 0.262 151 L C -0.686 176.430 176.870 0.411 0.000 0.992 151 L CA -0.697 54.297 54.840 0.256 0.000 0.817 151 L CB 2.602 44.822 42.059 0.269 0.000 1.350 151 L HN -0.219 nan 8.230 nan 0.000 0.411 152 I N 1.177 121.896 120.570 0.248 0.000 2.406 152 I HA 0.205 4.376 4.170 0.002 0.000 0.290 152 I C -1.037 175.092 176.117 0.020 0.000 0.999 152 I CA -0.227 61.150 61.300 0.128 0.000 1.124 152 I CB 1.805 39.799 38.000 -0.010 0.000 1.289 152 I HN 0.563 nan 8.210 nan 0.000 0.441 153 W N 8.863 129.909 121.300 -0.424 0.000 2.247 153 W HA 0.338 4.999 4.660 0.002 0.000 0.394 153 W C -0.727 175.588 176.519 -0.340 0.000 0.939 153 W CA -1.020 56.005 57.345 -0.534 0.000 1.548 153 W CB -0.061 28.775 29.460 -1.040 0.000 1.610 153 W HN 0.344 nan 8.180 nan 0.000 0.336 154 L N 5.034 126.259 121.223 0.003 0.000 2.485 154 L HA 0.190 4.531 4.340 0.002 0.000 0.275 154 L C 0.326 177.300 176.870 0.173 0.000 1.207 154 L CA 0.109 54.888 54.840 -0.101 0.000 0.855 154 L CB 0.552 42.371 42.059 -0.399 0.000 1.114 154 L HN -0.015 nan 8.230 nan 0.000 0.485 155 V N 2.348 122.303 119.914 0.069 0.000 3.159 155 V HA 0.249 4.370 4.120 0.002 0.000 0.308 155 V C -0.759 175.400 176.094 0.108 0.000 1.190 155 V CA -1.101 61.267 62.300 0.113 0.000 1.037 155 V CB 2.612 34.311 31.823 -0.206 0.000 1.060 155 V HN 0.817 nan 8.190 nan 0.000 0.437 156 K N 1.849 122.369 120.400 0.200 0.000 2.524 156 K HA 0.087 4.408 4.320 0.002 0.000 0.279 156 K C -0.461 176.114 176.600 -0.042 0.000 0.993 156 K CA 0.108 56.469 56.287 0.124 0.000 1.030 156 K CB 0.474 33.072 32.500 0.163 0.000 0.891 156 K HN 0.478 nan 8.250 nan 0.000 0.488 157 K N 2.567 122.900 120.400 -0.110 0.000 2.257 157 K HA 0.151 4.472 4.320 0.002 0.000 0.270 157 K C -0.219 176.336 176.600 -0.076 0.000 1.098 157 K CA 0.208 56.432 56.287 -0.106 0.000 0.943 157 K CB 0.246 32.658 32.500 -0.147 0.000 1.316 157 K HN 0.868 nan 8.250 nan 0.000 0.447 158 G N 4.983 113.750 108.800 -0.056 0.000 2.325 158 G HA2 -0.299 3.661 3.960 0.002 0.000 0.274 158 G HA3 -0.299 3.661 3.960 0.002 0.000 0.274 158 G C -0.008 174.873 174.900 -0.031 0.000 0.921 158 G CA 0.543 45.617 45.100 -0.042 0.000 1.340 158 G HN 1.064 nan 8.290 nan 0.000 0.447 159 N N -2.463 116.225 118.700 -0.020 0.000 2.828 159 N HA -0.222 4.519 4.740 0.002 0.000 0.248 159 N C 0.295 175.811 175.510 0.011 0.000 1.044 159 N CA 1.713 54.761 53.050 -0.003 0.000 0.851 159 N CB -1.157 37.326 38.487 -0.007 0.000 1.136 159 N HN 1.068 nan 8.380 nan 0.000 0.572 160 S N -0.598 115.103 115.700 0.001 0.000 2.526 160 S HA 0.586 5.057 4.470 0.002 0.000 0.293 160 S C -1.630 172.979 174.600 0.015 0.000 1.092 160 S CA -0.533 57.668 58.200 0.002 0.000 0.980 160 S CB 1.443 64.614 63.200 -0.048 0.000 1.048 160 S HN 0.271 nan 8.310 nan 0.000 0.483 161 Y N 5.713 125.968 120.300 -0.074 0.000 2.541 161 Y HA 0.429 4.979 4.550 0.001 0.000 0.350 161 Y C -2.574 173.295 175.900 -0.052 0.000 1.075 161 Y CA -1.902 56.151 58.100 -0.078 0.000 1.302 161 Y CB 1.227 39.732 38.460 0.075 0.000 1.094 161 Y HN 0.489 nan 8.280 nan 0.000 0.579 162 P HA 0.093 nan 4.420 nan 0.000 0.274 162 P C -0.682 176.793 177.300 0.292 0.000 1.246 162 P CA -0.467 62.678 63.100 0.076 0.000 0.795 162 P CB 1.147 32.823 31.700 -0.040 0.000 1.006 163 K N 1.229 121.759 120.400 0.215 0.000 2.447 163 K HA 0.097 4.418 4.320 0.002 0.000 0.281 163 K C -0.199 176.526 176.600 0.207 0.000 1.031 163 K CA -0.246 56.159 56.287 0.197 0.000 1.019 163 K CB -0.343 32.242 32.500 0.142 0.000 0.918 163 K HN 0.358 nan 8.250 nan 0.000 0.476 164 L N 1.145 122.467 121.223 0.165 0.000 2.317 164 L HA 0.523 4.864 4.340 0.002 0.000 0.281 164 L C -0.414 176.509 176.870 0.088 0.000 1.024 164 L CA -0.128 54.769 54.840 0.095 0.000 0.810 164 L CB 2.057 44.049 42.059 -0.112 0.000 1.240 164 L HN 0.357 nan 8.230 nan 0.000 0.427 165 S N 1.973 117.730 115.700 0.096 0.000 2.659 165 S HA 0.747 5.218 4.470 0.002 0.000 0.312 165 S C -0.873 173.771 174.600 0.072 0.000 1.114 165 S CA -0.551 57.707 58.200 0.097 0.000 1.063 165 S CB 0.494 63.748 63.200 0.091 0.000 0.996 165 S HN 0.708 nan 8.310 nan 0.000 0.478 166 K N 2.174 122.625 120.400 0.084 0.000 2.535 166 K HA 0.618 4.939 4.320 0.002 0.000 0.250 166 K C -1.039 175.656 176.600 0.159 0.000 0.948 166 K CA -0.371 55.917 56.287 0.001 0.000 0.796 166 K CB 1.821 34.165 32.500 -0.260 0.000 1.216 166 K HN 0.512 nan 8.250 nan 0.000 0.432 167 S N 3.319 119.153 115.700 0.224 0.000 2.599 167 S HA 0.713 5.184 4.470 0.002 0.000 0.294 167 S C -1.840 173.060 174.600 0.500 0.000 1.094 167 S CA -0.579 57.823 58.200 0.337 0.000 0.931 167 S CB 0.843 64.152 63.200 0.182 0.000 1.093 167 S HN 0.532 nan 8.310 nan 0.000 0.488 168 Y N 2.481 122.973 120.300 0.319 0.000 2.396 168 Y HA 0.637 5.188 4.550 0.002 0.000 0.332 168 Y C -1.687 174.291 175.900 0.129 0.000 1.034 168 Y CA -0.971 57.261 58.100 0.221 0.000 1.057 168 Y CB 0.975 39.512 38.460 0.128 0.000 1.220 168 Y HN 0.704 nan 8.280 nan 0.000 0.440 169 I N 5.808 125.994 120.570 -0.639 0.000 2.304 169 I HA 0.201 4.372 4.170 0.002 0.000 0.291 169 I C 0.271 175.852 176.117 -0.895 0.000 1.018 169 I CA -0.581 60.388 61.300 -0.552 0.000 1.260 169 I CB 0.757 38.607 38.000 -0.250 0.000 1.390 169 I HN 0.605 nan 8.210 nan 0.000 0.475 170 N N 6.391 124.743 118.700 -0.580 0.000 2.383 170 N HA -0.116 4.625 4.740 0.002 0.000 0.295 170 N C 0.855 176.254 175.510 -0.185 0.000 1.281 170 N CA 0.175 53.056 53.050 -0.281 0.000 1.048 170 N CB 0.217 38.702 38.487 -0.003 0.000 1.455 170 N HN 0.585 nan 8.380 nan 0.000 0.488 171 D N 1.518 121.800 120.400 -0.197 0.000 2.347 171 D HA -0.096 4.545 4.640 0.002 0.000 0.215 171 D C 0.027 176.274 176.300 -0.088 0.000 0.976 171 D CA 0.666 54.596 54.000 -0.118 0.000 0.884 171 D CB 0.224 40.967 40.800 -0.096 0.000 0.915 171 D HN 0.297 nan 8.370 nan 0.000 0.526 172 K N 0.165 120.508 120.400 -0.095 0.000 2.149 172 K HA 0.388 4.709 4.320 0.002 0.000 0.245 172 K C 1.130 177.703 176.600 -0.044 0.000 1.024 172 K CA -0.022 56.211 56.287 -0.091 0.000 0.899 172 K CB 0.662 33.083 32.500 -0.131 0.000 1.038 172 K HN 0.103 nan 8.250 nan 0.000 0.496 173 G N 1.015 109.797 108.800 -0.030 0.000 3.805 173 G HA2 0.101 4.062 3.960 0.002 0.000 0.290 173 G HA3 0.101 4.062 3.960 0.002 0.000 0.290 173 G C -0.263 174.639 174.900 0.003 0.000 1.077 173 G CA -0.289 44.803 45.100 -0.012 0.000 0.852 173 G HN 0.517 nan 8.290 nan 0.000 0.531 174 K N -0.508 119.900 120.400 0.013 0.000 2.536 174 K HA 0.502 4.823 4.320 0.002 0.000 0.269 174 K C -0.894 175.746 176.600 0.066 0.000 0.965 174 K CA -0.999 55.309 56.287 0.034 0.000 0.860 174 K CB 1.864 34.381 32.500 0.028 0.000 1.423 174 K HN -0.035 nan 8.250 nan 0.000 0.438 175 E N 0.701 120.955 120.200 0.090 0.000 2.467 175 E HA 0.052 4.403 4.350 0.002 0.000 0.264 175 E C -0.806 175.903 176.600 0.181 0.000 1.020 175 E CA 0.043 56.524 56.400 0.135 0.000 0.945 175 E CB 0.868 30.654 29.700 0.143 0.000 0.942 175 E HN 0.222 nan 8.360 nan 0.000 0.449 176 V N 4.141 124.196 119.914 0.236 0.000 2.487 176 V HA 0.184 4.304 4.120 0.002 0.000 0.298 176 V C -0.666 175.627 176.094 0.332 0.000 1.028 176 V CA -0.772 61.719 62.300 0.320 0.000 0.860 176 V CB 1.534 33.602 31.823 0.407 0.000 0.991 176 V HN 0.440 nan 8.190 nan 0.000 0.427 177 L N 7.708 129.152 121.223 0.369 0.000 2.281 177 L HA 0.631 4.972 4.340 0.002 0.000 0.285 177 L C -0.451 176.654 176.870 0.392 0.000 1.074 177 L CA 0.501 55.585 54.840 0.407 0.000 0.817 177 L CB 1.209 43.508 42.059 0.402 0.000 1.168 177 L HN 0.431 nan 8.230 nan 0.000 0.434 178 V N 6.256 126.412 119.914 0.405 0.000 2.513 178 V HA 0.542 4.663 4.120 0.002 0.000 0.299 178 V C -0.115 176.296 176.094 0.529 0.000 1.035 178 V CA -0.570 61.958 62.300 0.380 0.000 0.889 178 V CB 1.557 33.601 31.823 0.368 0.000 0.988 178 V HN 0.650 nan 8.190 nan 0.000 0.440 179 L N 4.161 125.649 121.223 0.442 0.000 2.354 179 L HA 0.832 5.173 4.340 0.002 0.000 0.269 179 L C -0.652 176.483 176.870 0.442 0.000 1.005 179 L CA -0.079 54.983 54.840 0.370 0.000 0.819 179 L CB 1.916 44.099 42.059 0.207 0.000 1.311 179 L HN 0.906 nan 8.230 nan 0.000 0.423 180 W N 0.708 122.066 121.300 0.097 0.000 2.988 180 W HA 0.901 5.562 4.660 0.001 0.000 0.355 180 W C -0.818 175.687 176.519 -0.023 0.000 1.233 180 W CA -1.185 56.166 57.345 0.009 0.000 1.176 180 W CB 1.278 30.765 29.460 0.045 0.000 1.477 180 W HN 0.638 nan 8.180 nan 0.000 0.582 181 G N 1.321 110.115 108.800 -0.011 0.000 2.571 181 G HA2 0.688 4.649 3.960 0.002 0.000 0.304 181 G HA3 0.688 4.649 3.960 0.002 0.000 0.304 181 G C -2.063 172.706 174.900 -0.219 0.000 1.314 181 G CA -1.033 43.935 45.100 -0.219 0.000 0.975 181 G HN 0.448 nan 8.290 nan 0.000 0.485 182 I N 1.963 122.358 120.570 -0.292 0.000 2.382 182 I HA 0.258 4.429 4.170 0.002 0.000 0.286 182 I C 0.028 175.883 176.117 -0.438 0.000 1.002 182 I CA -0.855 60.230 61.300 -0.358 0.000 1.135 182 I CB 1.213 39.010 38.000 -0.338 0.000 1.288 182 I HN 0.589 nan 8.210 nan 0.000 0.448 183 H N 6.883 125.618 119.070 -0.559 0.000 2.580 183 H HA 0.282 4.838 4.556 0.002 0.000 0.322 183 H C -0.903 174.141 175.328 -0.474 0.000 1.082 183 H CA -0.275 55.492 56.048 -0.467 0.000 1.383 183 H CB 0.763 30.286 29.762 -0.397 0.000 1.450 183 H HN 0.497 nan 8.280 nan 0.000 0.505 184 H N 6.492 125.265 119.070 -0.496 0.000 2.718 184 H HA 0.216 4.773 4.556 0.001 0.000 0.295 184 H C -2.454 172.598 175.328 -0.459 0.000 1.051 184 H CA -1.850 53.987 56.048 -0.350 0.000 1.260 184 H CB 1.350 31.047 29.762 -0.109 0.000 1.403 184 H HN 0.547 nan 8.280 nan 0.000 0.488 185 P HA -0.015 nan 4.420 nan 0.000 0.274 185 P C 1.041 178.394 177.300 0.089 0.000 1.237 185 P CA -0.181 62.887 63.100 -0.053 0.000 0.793 185 P CB 1.068 32.845 31.700 0.128 0.000 0.977 186 S N -0.311 115.483 115.700 0.157 0.000 2.377 186 S HA -0.017 4.454 4.470 0.002 0.000 0.223 186 S C 0.932 175.586 174.600 0.090 0.000 1.030 186 S CA 1.122 59.393 58.200 0.119 0.000 0.970 186 S CB -1.194 62.081 63.200 0.124 0.000 0.830 186 S HN 0.678 nan 8.310 nan 0.000 0.473 187 T N -1.617 112.992 114.554 0.093 0.000 2.940 187 T HA 0.590 4.941 4.350 0.002 0.000 0.288 187 T C 0.711 175.454 174.700 0.071 0.000 1.045 187 T CA -0.431 61.711 62.100 0.071 0.000 1.018 187 T CB 1.639 70.544 68.868 0.061 0.000 1.151 187 T HN -0.016 nan 8.240 nan 0.000 0.529 188 S N 0.080 115.814 115.700 0.057 0.000 2.453 188 S HA 0.103 4.574 4.470 0.002 0.000 0.231 188 S C 2.298 176.928 174.600 0.050 0.000 1.005 188 S CA 0.584 58.816 58.200 0.054 0.000 0.949 188 S CB -0.682 62.544 63.200 0.042 0.000 0.774 188 S HN 0.861 nan 8.310 nan 0.000 0.510 189 A N 1.717 124.564 122.820 0.044 0.000 1.897 189 A HA -0.107 4.214 4.320 0.002 0.000 0.215 189 A C 1.857 179.460 177.584 0.033 0.000 1.181 189 A CA 1.601 53.657 52.037 0.032 0.000 0.620 189 A CB -0.656 18.360 19.000 0.028 0.000 0.821 189 A HN 0.389 nan 8.150 nan 0.000 0.443 190 D N -1.343 119.091 120.400 0.057 0.000 2.117 190 D HA -0.149 4.492 4.640 0.002 0.000 0.198 190 D C 2.126 178.475 176.300 0.082 0.000 0.982 190 D CA 1.447 55.492 54.000 0.076 0.000 0.828 190 D CB -0.046 40.840 40.800 0.142 0.000 0.967 190 D HN 0.414 nan 8.370 nan 0.000 0.464 191 Q N 0.148 120.022 119.800 0.123 0.000 2.119 191 Q HA -0.142 4.199 4.340 0.002 0.000 0.201 191 Q C 1.890 177.965 176.000 0.125 0.000 0.972 191 Q CA 1.428 57.347 55.803 0.194 0.000 0.847 191 Q CB -0.212 28.613 28.738 0.146 0.000 0.903 191 Q HN 0.266 nan 8.270 nan 0.000 0.433 192 Q N -0.719 119.115 119.800 0.056 0.000 2.062 192 Q HA -0.091 4.250 4.340 0.002 0.000 0.196 192 Q C 2.115 178.102 176.000 -0.022 0.000 0.967 192 Q CA 1.523 57.343 55.803 0.027 0.000 0.832 192 Q CB -0.319 28.433 28.738 0.023 0.000 0.899 192 Q HN 0.468 nan 8.270 nan 0.000 0.442 193 S N 0.065 115.738 115.700 -0.045 0.000 2.374 193 S HA -0.158 4.313 4.470 0.002 0.000 0.227 193 S C 1.877 176.369 174.600 -0.180 0.000 1.037 193 S CA 1.299 59.446 58.200 -0.089 0.000 1.024 193 S CB -0.028 63.126 63.200 -0.077 0.000 0.861 193 S HN 0.307 nan 8.310 nan 0.000 0.456 194 L N -0.686 120.351 121.223 -0.310 0.000 2.168 194 L HA 0.307 4.648 4.340 0.002 0.000 0.203 194 L C 1.442 177.932 176.870 -0.634 0.000 1.078 194 L CA 1.403 55.855 54.840 -0.647 0.000 0.780 194 L CB -0.977 40.406 42.059 -1.127 0.000 0.939 194 L HN 0.432 nan 8.230 nan 0.000 0.451 195 Y N -2.383 117.931 120.300 0.025 0.000 2.527 195 Y HA 0.257 4.808 4.550 0.002 0.000 0.247 195 Y C 1.765 177.643 175.900 -0.038 0.000 1.138 195 Y CA -0.170 57.897 58.100 -0.054 0.000 1.228 195 Y CB 0.060 38.355 38.460 -0.275 0.000 1.252 195 Y HN 0.076 nan 8.280 nan 0.000 0.531 196 Q N 0.607 120.458 119.800 0.086 0.000 1.914 196 Q HA -0.390 3.951 4.340 0.002 0.000 0.171 196 Q C 1.099 177.135 176.000 0.059 0.000 2.928 196 Q CA 2.496 58.339 55.803 0.066 0.000 0.246 196 Q CB -1.451 27.335 28.738 0.080 0.000 0.256 196 Q HN 0.446 nan 8.270 nan 0.000 0.386 197 N N 0.094 118.825 118.700 0.052 0.000 2.192 197 N HA -0.111 4.630 4.740 0.002 0.000 0.188 197 N C 1.418 176.944 175.510 0.026 0.000 1.013 197 N CA 2.595 55.660 53.050 0.026 0.000 0.863 197 N CB -0.613 37.865 38.487 -0.016 0.000 0.990 197 N HN 0.829 nan 8.380 nan 0.000 0.430 198 A N -0.048 122.792 122.820 0.034 0.000 2.066 198 A HA -0.292 4.029 4.320 0.002 0.000 0.231 198 A C 0.673 178.274 177.584 0.029 0.000 0.465 198 A CA 1.915 53.974 52.037 0.038 0.000 1.110 198 A CB -1.904 17.119 19.000 0.038 0.000 1.434 198 A HN 0.416 nan 8.150 nan 0.000 0.706 199 D N 0.737 121.155 120.400 0.030 0.000 2.514 199 D HA 0.506 5.147 4.640 0.002 0.000 0.267 199 D C 0.454 176.789 176.300 0.060 0.000 1.165 199 D CA 0.862 54.888 54.000 0.044 0.000 0.958 199 D CB 0.002 40.832 40.800 0.051 0.000 0.992 199 D HN 0.777 nan 8.370 nan 0.000 0.506 200 T N -0.737 113.827 114.554 0.016 0.000 2.912 200 T HA 0.664 5.015 4.350 0.002 0.000 0.280 200 T C -0.098 174.664 174.700 0.103 0.000 0.989 200 T CA -0.662 61.426 62.100 -0.020 0.000 0.995 200 T CB 1.240 69.980 68.868 -0.213 0.000 1.077 200 T HN 0.250 nan 8.240 nan 0.000 0.531 201 Y N -2.130 118.148 120.300 -0.036 0.000 2.655 201 Y HA 0.768 5.319 4.550 0.001 0.000 0.336 201 Y C -1.849 174.075 175.900 0.039 0.000 1.154 201 Y CA -1.804 56.311 58.100 0.025 0.000 1.055 201 Y CB 0.874 39.371 38.460 0.063 0.000 1.295 201 Y HN 0.534 nan 8.280 nan 0.000 0.465 202 V N 2.530 122.553 119.914 0.182 0.000 2.623 202 V HA 0.432 4.552 4.120 0.002 0.000 0.304 202 V C -1.540 174.826 176.094 0.454 0.000 1.054 202 V CA -0.701 61.686 62.300 0.146 0.000 0.882 202 V CB 1.686 33.525 31.823 0.026 0.000 1.002 202 V HN 0.756 nan 8.190 nan 0.000 0.424 203 F N 5.183 125.285 119.950 0.253 0.000 2.467 203 F HA 0.825 5.352 4.527 0.001 0.000 0.336 203 F C -0.651 175.180 175.800 0.053 0.000 1.123 203 F CA -0.512 57.617 58.000 0.216 0.000 0.964 203 F CB 1.747 40.874 39.000 0.213 0.000 1.136 203 F HN 0.284 nan 8.300 nan 0.000 0.447 204 V N 5.079 124.391 119.914 -1.003 0.000 2.531 204 V HA 0.857 4.978 4.120 0.002 0.000 0.301 204 V C -0.109 175.478 176.094 -0.845 0.000 1.034 204 V CA -0.577 61.179 62.300 -0.906 0.000 0.865 204 V CB 1.287 32.523 31.823 -0.979 0.000 0.995 204 V HN 1.008 nan 8.190 nan 0.000 0.424 205 G N 2.275 110.784 108.800 -0.485 0.000 2.667 205 G HA2 0.793 4.754 3.960 0.002 0.000 0.298 205 G HA3 0.793 4.754 3.960 0.002 0.000 0.298 205 G C -0.682 174.193 174.900 -0.041 0.000 1.377 205 G CA 0.110 45.151 45.100 -0.097 0.000 0.964 205 G HN 0.987 nan 8.290 nan 0.000 0.493 206 S N -0.786 114.952 115.700 0.062 0.000 2.998 206 S HA 0.618 5.089 4.470 0.002 0.000 0.321 206 S C 1.061 175.711 174.600 0.083 0.000 1.171 206 S CA 0.277 58.517 58.200 0.066 0.000 0.882 206 S CB 1.119 64.365 63.200 0.078 0.000 1.301 206 S HN 0.462 nan 8.310 nan 0.000 0.629 207 S N 0.065 115.811 115.700 0.076 0.000 2.436 207 S HA 0.170 4.641 4.470 0.002 0.000 0.228 207 S C 1.660 176.301 174.600 0.070 0.000 1.014 207 S CA 0.489 58.727 58.200 0.064 0.000 0.950 207 S CB -0.349 62.882 63.200 0.052 0.000 0.784 207 S HN 0.562 nan 8.310 nan 0.000 0.504 208 R N -1.401 119.157 120.500 0.097 0.000 2.279 208 R HA 0.264 4.604 4.340 0.002 0.000 0.195 208 R C -0.302 176.071 176.300 0.121 0.000 0.905 208 R CA 0.087 56.246 56.100 0.099 0.000 1.044 208 R CB 0.390 30.756 30.300 0.111 0.000 1.056 208 R HN 0.327 nan 8.270 nan 0.000 0.535 209 Y N 0.114 120.416 120.300 0.004 0.000 2.446 209 Y HA 0.446 4.996 4.550 0.001 0.000 0.338 209 Y C -0.788 175.077 175.900 -0.059 0.000 1.055 209 Y CA -0.563 57.525 58.100 -0.020 0.000 1.101 209 Y CB 2.110 40.568 38.460 -0.003 0.000 1.221 209 Y HN -0.245 nan 8.280 nan 0.000 0.460 210 S N 4.896 120.362 115.700 -0.391 0.000 2.582 210 S HA 0.489 4.960 4.470 0.002 0.000 0.287 210 S C -2.002 172.282 174.600 -0.527 0.000 1.146 210 S CA -0.803 57.228 58.200 -0.281 0.000 0.941 210 S CB 0.607 63.816 63.200 0.015 0.000 1.115 210 S HN 0.718 nan 8.310 nan 0.000 0.458 211 K N 2.747 122.756 120.400 -0.652 0.000 2.561 211 K HA 0.392 4.713 4.320 0.002 0.000 0.254 211 K C -1.782 174.398 176.600 -0.699 0.000 0.942 211 K CA -0.669 55.210 56.287 -0.680 0.000 0.818 211 K CB 1.497 33.461 32.500 -0.895 0.000 1.306 211 K HN 0.489 nan 8.250 nan 0.000 0.435 212 K N 5.073 125.273 120.400 -0.333 0.000 2.235 212 K HA 0.342 4.663 4.320 0.002 0.000 0.266 212 K C -1.369 175.085 176.600 -0.244 0.000 0.980 212 K CA -0.445 55.847 56.287 0.008 0.000 0.849 212 K CB 0.516 33.148 32.500 0.220 0.000 1.098 212 K HN 0.394 nan 8.250 nan 0.000 0.445 213 F N 2.606 122.602 119.950 0.078 0.000 2.450 213 F HA 0.400 4.928 4.527 0.002 0.000 0.332 213 F C 0.170 176.020 175.800 0.083 0.000 1.093 213 F CA -0.846 57.182 58.000 0.047 0.000 1.003 213 F CB 1.655 40.648 39.000 -0.011 0.000 1.151 213 F HN 0.365 nan 8.300 nan 0.000 0.474 214 K N 3.627 124.179 120.400 0.253 0.000 2.507 214 K HA 0.502 4.823 4.320 0.002 0.000 0.252 214 K C -2.900 173.800 176.600 0.168 0.000 0.943 214 K CA -2.126 54.264 56.287 0.172 0.000 0.808 214 K CB 1.491 34.068 32.500 0.128 0.000 1.142 214 K HN 0.122 nan 8.250 nan 0.000 0.426 215 P HA 0.020 nan 4.420 nan 0.000 0.265 215 P C -1.141 176.276 177.300 0.195 0.000 1.193 215 P CA -0.013 63.127 63.100 0.067 0.000 0.765 215 P CB 0.542 32.183 31.700 -0.099 0.000 0.823 216 E N 2.750 123.179 120.200 0.382 0.000 2.035 216 E HA 0.247 4.598 4.350 0.002 0.000 0.271 216 E C -0.301 176.377 176.600 0.130 0.000 0.953 216 E CA -0.420 56.083 56.400 0.172 0.000 0.777 216 E CB 0.349 30.078 29.700 0.048 0.000 1.104 216 E HN 0.398 nan 8.360 nan 0.000 0.408 217 I N 3.114 123.734 120.570 0.084 0.000 2.337 217 I HA 0.395 4.566 4.170 0.002 0.000 0.291 217 I C 0.181 176.331 176.117 0.056 0.000 1.046 217 I CA 0.143 61.483 61.300 0.066 0.000 1.324 217 I CB 0.874 38.908 38.000 0.057 0.000 1.409 217 I HN 0.475 nan 8.210 nan 0.000 0.494 218 A N 6.354 129.209 122.820 0.057 0.000 2.567 218 A HA 0.663 4.984 4.320 0.002 0.000 0.291 218 A C -1.113 176.503 177.584 0.053 0.000 1.048 218 A CA -0.629 51.436 52.037 0.047 0.000 0.661 218 A CB 0.806 19.827 19.000 0.034 0.000 1.288 218 A HN 0.508 nan 8.150 nan 0.000 0.424 219 I N 1.596 122.193 120.570 0.045 0.000 2.301 219 I HA 0.361 4.532 4.170 0.002 0.000 0.292 219 I C 0.435 176.574 176.117 0.036 0.000 1.046 219 I CA -0.255 61.073 61.300 0.046 0.000 1.282 219 I CB 0.851 38.875 38.000 0.040 0.000 1.409 219 I HN 0.580 nan 8.210 nan 0.000 0.484 220 R N 6.925 127.448 120.500 0.039 0.000 2.549 220 R HA 0.486 4.827 4.340 0.002 0.000 0.267 220 R C -2.456 173.857 176.300 0.022 0.000 1.045 220 R CA -1.613 54.503 56.100 0.027 0.000 1.115 220 R CB 0.137 30.453 30.300 0.027 0.000 1.121 220 R HN 0.254 nan 8.270 nan 0.000 0.543 221 P HA -0.007 nan 4.420 nan 0.000 0.268 221 P C -1.006 176.299 177.300 0.008 0.000 1.204 221 P CA -0.041 63.067 63.100 0.013 0.000 0.768 221 P CB 0.423 32.129 31.700 0.010 0.000 0.842 222 K N 2.613 123.018 120.400 0.008 0.000 2.361 222 K HA 0.140 4.461 4.320 0.002 0.000 0.283 222 K C -0.765 175.830 176.600 -0.008 0.000 1.078 222 K CA 0.082 56.370 56.287 0.001 0.000 1.041 222 K CB -0.274 32.231 32.500 0.008 0.000 0.932 222 K HN 0.211 nan 8.250 nan 0.000 0.462 223 V N 5.972 125.871 119.914 -0.025 0.000 2.417 223 V HA 0.258 4.379 4.120 0.002 0.000 0.291 223 V C 0.206 176.271 176.094 -0.048 0.000 1.024 223 V CA -0.792 61.490 62.300 -0.029 0.000 0.861 223 V CB 1.394 33.202 31.823 -0.026 0.000 0.985 223 V HN 0.910 nan 8.190 nan 0.000 0.436 224 R N 3.320 123.805 120.500 -0.026 0.000 3.225 224 R HA -0.235 4.106 4.340 0.002 0.000 0.245 224 R C 0.447 176.732 176.300 -0.025 0.000 0.928 224 R CA 0.780 56.868 56.100 -0.021 0.000 0.632 224 R CB -1.360 28.929 30.300 -0.019 0.000 1.038 224 R HN 0.981 nan 8.270 nan 0.000 0.461 225 D N -0.911 119.481 120.400 -0.013 0.000 3.079 225 D HA -0.152 4.489 4.640 0.002 0.000 0.214 225 D C -0.725 175.572 176.300 -0.005 0.000 1.145 225 D CA 1.772 55.772 54.000 0.001 0.000 0.958 225 D CB -0.085 40.726 40.800 0.017 0.000 1.117 225 D HN 0.445 nan 8.370 nan 0.000 0.416 226 Q N 0.005 119.774 119.800 -0.052 0.000 2.333 226 Q HA 0.334 4.675 4.340 0.002 0.000 0.268 226 Q C 0.867 176.846 176.000 -0.035 0.000 1.007 226 Q CA -0.345 55.409 55.803 -0.082 0.000 0.810 226 Q CB 1.580 30.103 28.738 -0.359 0.000 1.264 226 Q HN 0.316 nan 8.270 nan 0.000 0.452 227 E N 1.086 121.309 120.200 0.038 0.000 2.340 227 E HA 0.088 4.439 4.350 0.002 0.000 0.194 227 E C 0.684 177.340 176.600 0.094 0.000 0.996 227 E CA 0.211 56.645 56.400 0.057 0.000 0.869 227 E CB 0.675 30.415 29.700 0.067 0.000 0.835 227 E HN 0.619 nan 8.360 nan 0.000 0.493 228 G N 0.847 109.749 108.800 0.170 0.000 2.502 228 G HA2 0.422 4.383 3.960 0.002 0.000 0.305 228 G HA3 0.422 4.383 3.960 0.002 0.000 0.305 228 G C -0.081 174.992 174.900 0.288 0.000 1.190 228 G CA -0.496 44.767 45.100 0.271 0.000 0.933 228 G HN -0.124 nan 8.290 nan 0.000 0.503 229 R N -0.661 120.055 120.500 0.360 0.000 2.854 229 R HA 0.536 4.877 4.340 0.002 0.000 0.271 229 R C -1.041 175.560 176.300 0.501 0.000 0.994 229 R CA -0.908 55.418 56.100 0.378 0.000 0.945 229 R CB 2.118 32.501 30.300 0.137 0.000 1.194 229 R HN 0.561 nan 8.270 nan 0.000 0.476 230 M N 1.787 121.607 119.600 0.366 0.000 2.197 230 M HA 0.377 4.858 4.480 0.002 0.000 0.301 230 M C -1.284 174.746 176.300 -0.451 0.000 0.987 230 M CA -0.583 54.683 55.300 -0.056 0.000 0.921 230 M CB 1.546 34.018 32.600 -0.213 0.000 1.569 230 M HN 0.318 nan 8.290 nan 0.000 0.431 231 N N 2.992 121.453 118.700 -0.398 0.000 2.443 231 N HA 0.439 5.180 4.740 0.002 0.000 0.295 231 N C -1.931 173.063 175.510 -0.860 0.000 1.076 231 N CA -0.088 52.663 53.050 -0.498 0.000 0.919 231 N CB 1.064 39.523 38.487 -0.047 0.000 1.176 231 N HN 0.429 nan 8.380 nan 0.000 0.487 232 Y N 1.427 121.372 120.300 -0.592 0.000 2.335 232 Y HA 0.442 4.992 4.550 0.001 0.000 0.338 232 Y C -0.620 174.646 175.900 -1.058 0.000 0.977 232 Y CA -0.635 56.939 58.100 -0.877 0.000 1.114 232 Y CB 0.786 38.467 38.460 -1.300 0.000 1.182 232 Y HN 0.397 nan 8.280 nan 0.000 0.463 233 Y N 2.458 122.281 120.300 -0.794 0.000 2.536 233 Y HA 0.580 5.130 4.550 0.001 0.000 0.347 233 Y C -0.582 174.756 175.900 -0.937 0.000 1.000 233 Y CA -1.626 55.933 58.100 -0.903 0.000 1.051 233 Y CB 2.041 39.725 38.460 -1.294 0.000 1.259 233 Y HN 0.676 nan 8.280 nan 0.000 0.468 234 W N 0.109 121.122 121.300 -0.478 0.000 3.118 234 W HA 0.763 5.424 4.660 0.001 0.000 0.328 234 W C -1.962 174.599 176.519 0.070 0.000 1.239 234 W CA -1.056 56.213 57.345 -0.128 0.000 1.176 234 W CB 1.579 31.099 29.460 0.101 0.000 1.433 234 W HN 0.587 nan 8.180 nan 0.000 0.562 235 T N 1.165 115.944 114.554 0.375 0.000 2.840 235 T HA 0.563 4.914 4.350 0.002 0.000 0.317 235 T C -1.830 173.103 174.700 0.388 0.000 1.401 235 T CA -0.633 61.574 62.100 0.179 0.000 1.028 235 T CB 1.604 70.413 68.868 -0.099 0.000 1.317 235 T HN 0.436 nan 8.240 nan 0.000 0.495 236 L N 3.348 124.764 121.223 0.321 0.000 2.277 236 L HA 0.542 4.883 4.340 0.002 0.000 0.284 236 L C -0.243 176.762 176.870 0.225 0.000 1.028 236 L CA -0.863 54.164 54.840 0.313 0.000 0.835 236 L CB 1.544 43.795 42.059 0.320 0.000 1.215 236 L HN 0.405 nan 8.230 nan 0.000 0.425 237 V N 3.174 123.223 119.914 0.225 0.000 2.508 237 V HA 0.135 4.256 4.120 0.002 0.000 0.281 237 V C 0.555 176.744 176.094 0.159 0.000 1.041 237 V CA -0.761 61.651 62.300 0.185 0.000 1.016 237 V CB 0.653 32.608 31.823 0.218 0.000 0.984 237 V HN 0.565 nan 8.190 nan 0.000 0.478 238 E N 6.075 126.347 120.200 0.119 0.000 2.392 238 E HA 0.165 4.516 4.350 0.002 0.000 0.259 238 E C -1.523 175.118 176.600 0.069 0.000 1.108 238 E CA -2.166 54.289 56.400 0.092 0.000 0.916 238 E CB 0.384 30.128 29.700 0.073 0.000 0.989 238 E HN 0.327 nan 8.360 nan 0.000 0.432 239 P HA -0.210 nan 4.420 nan 0.000 0.216 239 P C 1.257 178.557 177.300 -0.000 0.000 1.167 239 P CA 2.196 65.311 63.100 0.024 0.000 0.914 239 P CB 0.053 31.764 31.700 0.019 0.000 0.793 240 G N -1.290 107.512 108.800 0.003 0.000 2.448 240 G HA2 -0.169 3.792 3.960 0.002 0.000 0.219 240 G HA3 -0.169 3.792 3.960 0.002 0.000 0.219 240 G C 0.650 175.538 174.900 -0.020 0.000 1.127 240 G CA 0.224 45.318 45.100 -0.011 0.000 0.766 240 G HN 0.241 nan 8.290 nan 0.000 0.552 241 D N 0.053 120.452 120.400 -0.001 0.000 2.390 241 D HA 0.192 4.833 4.640 0.002 0.000 0.236 241 D C 0.197 176.482 176.300 -0.024 0.000 1.189 241 D CA 0.384 54.388 54.000 0.007 0.000 0.887 241 D CB 0.622 41.449 40.800 0.045 0.000 1.198 241 D HN 0.154 nan 8.370 nan 0.000 0.444 242 K N 2.352 122.751 120.400 -0.002 0.000 2.397 242 K HA 0.455 4.776 4.320 0.002 0.000 0.253 242 K C -1.268 175.365 176.600 0.055 0.000 0.932 242 K CA -0.766 55.519 56.287 -0.003 0.000 0.795 242 K CB 1.279 33.778 32.500 -0.002 0.000 1.159 242 K HN 0.461 nan 8.250 nan 0.000 0.424 243 I N 2.913 123.554 120.570 0.118 0.000 2.362 243 I HA 0.240 4.411 4.170 0.002 0.000 0.289 243 I C -0.858 175.316 176.117 0.095 0.000 0.994 243 I CA -0.176 61.168 61.300 0.072 0.000 1.158 243 I CB 1.884 39.925 38.000 0.069 0.000 1.315 243 I HN 0.621 nan 8.210 nan 0.000 0.451 244 T N 6.728 121.235 114.554 -0.079 0.000 2.823 244 T HA 0.579 4.930 4.350 0.002 0.000 0.279 244 T C -1.064 173.447 174.700 -0.314 0.000 0.998 244 T CA -0.246 61.842 62.100 -0.020 0.000 0.994 244 T CB 0.462 69.377 68.868 0.078 0.000 0.960 244 T HN 0.328 nan 8.240 nan 0.000 0.448 245 F N 2.866 122.829 119.950 0.023 0.000 2.482 245 F HA 0.549 5.077 4.527 0.002 0.000 0.331 245 F C 0.551 176.357 175.800 0.009 0.000 1.115 245 F CA -0.799 57.163 58.000 -0.064 0.000 0.955 245 F CB 1.847 40.760 39.000 -0.146 0.000 1.136 245 F HN 0.458 nan 8.300 nan 0.000 0.452 246 E N 2.243 122.560 120.200 0.194 0.000 2.256 246 E HA 0.817 5.168 4.350 0.002 0.000 0.268 246 E C -1.689 174.941 176.600 0.051 0.000 0.877 246 E CA -0.813 55.692 56.400 0.175 0.000 0.757 246 E CB 2.180 32.058 29.700 0.297 0.000 1.183 246 E HN 0.762 nan 8.360 nan 0.000 0.418 247 A N 1.721 124.490 122.820 -0.084 0.000 2.594 247 A HA 0.409 4.730 4.320 0.002 0.000 0.296 247 A C -0.034 177.409 177.584 -0.236 0.000 1.061 247 A CA -0.329 51.544 52.037 -0.273 0.000 0.689 247 A CB 1.391 20.298 19.000 -0.155 0.000 1.280 247 A HN 0.595 nan 8.150 nan 0.000 0.406 248 T N -1.606 112.672 114.554 -0.461 0.000 3.054 248 T HA 0.566 4.917 4.350 0.002 0.000 0.255 248 T C 0.829 175.197 174.700 -0.553 0.000 1.035 248 T CA 0.810 62.754 62.100 -0.260 0.000 0.941 248 T CB 0.133 68.871 68.868 -0.218 0.000 1.026 248 T HN 2.361 nan 8.240 nan 0.000 0.533 249 G N 0.605 108.967 108.800 -0.731 0.000 2.315 249 G HA2 0.367 4.328 3.960 0.002 0.000 0.294 249 G HA3 0.367 4.328 3.960 0.002 0.000 0.294 249 G C -0.788 173.579 174.900 -0.887 0.000 1.300 249 G CA -0.289 44.103 45.100 -1.179 0.000 0.843 249 G HN 0.024 nan 8.290 nan 0.000 0.527 250 N N -2.498 115.337 118.700 -1.442 0.000 2.815 250 N HA -0.189 4.552 4.740 0.002 0.000 0.247 250 N C 0.127 175.360 175.510 -0.462 0.000 1.030 250 N CA 1.311 53.751 53.050 -1.017 0.000 0.881 250 N CB -0.896 37.140 38.487 -0.752 0.000 1.134 250 N HN 0.891 nan 8.380 nan 0.000 0.582 251 L N 0.804 121.837 121.223 -0.317 0.000 2.305 251 L HA 0.467 4.808 4.340 0.002 0.000 0.281 251 L C -0.346 176.417 176.870 -0.178 0.000 1.085 251 L CA -0.618 54.092 54.840 -0.217 0.000 0.813 251 L CB 1.347 43.288 42.059 -0.197 0.000 1.157 251 L HN -0.039 nan 8.230 nan 0.000 0.436 252 V N 6.715 126.529 119.914 -0.167 0.000 2.259 252 V HA 0.232 4.353 4.120 0.002 0.000 0.267 252 V C 0.142 176.194 176.094 -0.070 0.000 1.051 252 V CA -0.667 61.560 62.300 -0.121 0.000 0.830 252 V CB 0.891 32.638 31.823 -0.127 0.000 1.080 252 V HN 0.670 nan 8.190 nan 0.000 0.467 253 V N 4.135 123.927 119.914 -0.202 0.000 2.872 253 V HA 0.368 4.489 4.120 0.002 0.000 0.307 253 V C -2.232 173.814 176.094 -0.081 0.000 1.072 253 V CA -1.498 60.619 62.300 -0.306 0.000 1.148 253 V CB 0.282 31.706 31.823 -0.666 0.000 0.954 253 V HN 0.586 nan 8.190 nan 0.000 0.490 254 P HA 0.365 nan 4.420 nan 0.000 0.275 254 P C -0.055 177.305 177.300 0.100 0.000 1.228 254 P CA -0.312 62.809 63.100 0.035 0.000 0.786 254 P CB 1.033 32.720 31.700 -0.023 0.000 0.927 255 R N 1.672 122.130 120.500 -0.070 0.000 2.302 255 R HA 0.185 4.526 4.340 0.002 0.000 0.187 255 R C -0.276 175.655 176.300 -0.615 0.000 0.904 255 R CA 0.242 56.205 56.100 -0.227 0.000 1.105 255 R CB 0.373 30.567 30.300 -0.177 0.000 1.239 255 R HN 0.401 nan 8.270 nan 0.000 0.620 256 Y N 0.402 120.497 120.300 -0.342 0.000 2.364 256 Y HA 0.656 5.207 4.550 0.001 0.000 0.340 256 Y C -0.051 175.292 175.900 -0.929 0.000 0.975 256 Y CA -0.851 56.872 58.100 -0.628 0.000 1.089 256 Y CB 2.189 40.350 38.460 -0.499 0.000 1.192 256 Y HN 0.171 nan 8.280 nan 0.000 0.454 257 A N 2.831 124.961 122.820 -1.149 0.000 2.437 257 A HA 0.924 5.245 4.320 0.002 0.000 0.292 257 A C -1.874 175.043 177.584 -1.111 0.000 1.173 257 A CA -0.724 50.663 52.037 -1.084 0.000 0.785 257 A CB 1.022 19.525 19.000 -0.829 0.000 1.351 257 A HN 0.585 nan 8.150 nan 0.000 0.431 258 F N -0.059 119.934 119.950 0.071 0.000 2.539 258 F HA 0.612 5.140 4.527 0.001 0.000 0.328 258 F C 0.559 176.540 175.800 0.302 0.000 1.148 258 F CA -0.557 57.573 58.000 0.218 0.000 0.940 258 F CB 1.829 40.904 39.000 0.126 0.000 1.194 258 F HN 0.674 nan 8.300 nan 0.000 0.438 259 A N 6.270 129.369 122.820 0.465 0.000 2.366 259 A HA 0.826 5.147 4.320 0.002 0.000 0.272 259 A C -0.155 177.551 177.584 0.204 0.000 1.135 259 A CA -0.291 51.906 52.037 0.267 0.000 0.804 259 A CB 0.400 19.468 19.000 0.114 0.000 1.064 259 A HN 0.911 nan 8.150 nan 0.000 0.499 260 M N 0.935 120.624 119.600 0.148 0.000 2.683 260 M HA 0.727 5.208 4.480 0.002 0.000 0.274 260 M C -1.740 174.585 176.300 0.042 0.000 1.272 260 M CA -0.680 54.665 55.300 0.076 0.000 0.833 260 M CB 2.055 34.697 32.600 0.069 0.000 1.708 260 M HN 0.403 nan 8.290 nan 0.000 0.463 261 E N 1.968 122.161 120.200 -0.010 0.000 2.244 261 E HA 0.411 4.762 4.350 0.002 0.000 0.260 261 E C -1.350 175.220 176.600 -0.050 0.000 0.884 261 E CA -0.543 55.847 56.400 -0.017 0.000 0.777 261 E CB 2.297 31.981 29.700 -0.027 0.000 1.197 261 E HN 0.636 nan 8.360 nan 0.000 0.416 262 R N 2.327 122.816 120.500 -0.019 0.000 2.296 262 R HA 0.186 4.527 4.340 0.002 0.000 0.323 262 R C 0.359 176.635 176.300 -0.040 0.000 1.067 262 R CA -0.376 55.706 56.100 -0.030 0.000 0.946 262 R CB 0.502 30.813 30.300 0.019 0.000 0.991 262 R HN 0.288 nan 8.270 nan 0.000 0.448 263 N N 1.981 120.635 118.700 -0.077 0.000 2.488 263 N HA 0.010 4.751 4.740 0.002 0.000 0.274 263 N C 0.301 175.792 175.510 -0.031 0.000 1.111 263 N CA 0.041 53.053 53.050 -0.064 0.000 0.974 263 N CB 1.205 39.630 38.487 -0.103 0.000 1.089 263 N HN 0.694 nan 8.380 nan 0.000 0.465 264 A N 3.169 125.980 122.820 -0.015 0.000 2.216 264 A HA -0.008 4.312 4.320 0.002 0.000 0.238 264 A C 1.115 178.701 177.584 0.004 0.000 1.558 264 A CA 1.193 53.229 52.037 -0.002 0.000 1.614 264 A CB -1.940 17.059 19.000 -0.001 0.000 0.817 264 A HN 1.161 nan 8.150 nan 0.000 0.572 265 G N -2.235 106.569 108.800 0.006 0.000 3.293 265 G HA2 0.345 4.306 3.960 0.002 0.000 0.683 265 G HA3 0.345 4.306 3.960 0.002 0.000 0.683 265 G C 0.407 175.316 174.900 0.015 0.000 1.352 265 G CA 0.064 45.171 45.100 0.012 0.000 1.179 265 G HN 2.215 nan 8.290 nan 0.000 0.590 266 G N -0.080 108.742 108.800 0.037 0.000 2.727 266 G HA2 0.799 4.760 3.960 0.002 0.000 0.289 266 G HA3 0.799 4.760 3.960 0.002 0.000 0.289 266 G C -1.092 173.817 174.900 0.016 0.000 1.418 266 G CA -0.876 44.223 45.100 -0.002 0.000 0.818 266 G HN 1.046 nan 8.290 nan 0.000 0.486 267 I N 0.341 120.886 120.570 -0.042 0.000 2.406 267 I HA 0.416 4.587 4.170 0.002 0.000 0.290 267 I C -0.447 175.622 176.117 -0.079 0.000 0.999 267 I CA -0.410 60.852 61.300 -0.062 0.000 1.124 267 I CB 2.065 39.990 38.000 -0.125 0.000 1.289 267 I HN 0.204 nan 8.210 nan 0.000 0.441 268 I N 6.882 127.418 120.570 -0.056 0.000 2.336 268 I HA 0.354 4.525 4.170 0.002 0.000 0.292 268 I C -0.298 175.751 176.117 -0.113 0.000 0.991 268 I CA -0.376 60.867 61.300 -0.096 0.000 1.227 268 I CB 1.115 39.060 38.000 -0.092 0.000 1.366 268 I HN 0.398 nan 8.210 nan 0.000 0.466 269 I N 5.946 126.446 120.570 -0.117 0.000 2.313 269 I HA 0.254 4.425 4.170 0.002 0.000 0.286 269 I C 0.125 176.185 176.117 -0.095 0.000 1.091 269 I CA 0.176 61.410 61.300 -0.110 0.000 1.216 269 I CB 0.474 38.419 38.000 -0.092 0.000 1.434 269 I HN 0.453 nan 8.210 nan 0.000 0.487 270 S N 3.189 118.837 115.700 -0.086 0.000 2.546 270 S HA 0.313 4.784 4.470 0.002 0.000 0.274 270 S C 0.105 174.702 174.600 -0.006 0.000 1.121 270 S CA -0.639 57.528 58.200 -0.056 0.000 0.887 270 S CB 1.842 65.000 63.200 -0.069 0.000 1.094 270 S HN 0.522 nan 8.310 nan 0.000 0.474 271 D N 1.917 122.320 120.400 0.004 0.000 2.340 271 D HA 0.100 4.741 4.640 0.002 0.000 0.220 271 D C 0.013 176.339 176.300 0.043 0.000 1.039 271 D CA 0.472 54.491 54.000 0.032 0.000 0.866 271 D CB 0.250 41.061 40.800 0.018 0.000 0.913 271 D HN 0.509 nan 8.370 nan 0.000 0.523 272 T N 3.882 118.458 114.554 0.036 0.000 2.867 272 T HA 0.112 4.463 4.350 0.002 0.000 0.297 272 T C -2.209 172.545 174.700 0.091 0.000 0.989 272 T CA -0.877 61.252 62.100 0.050 0.000 1.159 272 T CB 1.293 70.169 68.868 0.014 0.000 0.928 272 T HN 0.085 nan 8.240 nan 0.000 0.538 273 P HA 0.193 nan 4.420 nan 0.000 0.275 273 P C -0.136 177.270 177.300 0.176 0.000 1.227 273 P CA -0.537 62.620 63.100 0.095 0.000 0.781 273 P CB 0.479 32.247 31.700 0.113 0.000 0.906 274 V N 1.496 121.420 119.914 0.017 0.000 2.572 274 V HA 0.336 4.457 4.120 0.002 0.000 0.291 274 V C -0.113 175.910 176.094 -0.118 0.000 1.039 274 V CA 0.115 62.428 62.300 0.023 0.000 1.055 274 V CB -0.581 31.224 31.823 -0.030 0.000 0.969 274 V HN 0.529 nan 8.190 nan 0.000 0.482 275 H N 1.702 120.771 119.070 -0.001 0.000 2.946 275 H HA 0.480 5.037 4.556 0.002 0.000 0.365 275 H C -0.647 174.683 175.328 0.003 0.000 1.197 275 H CA -0.517 55.529 56.048 -0.003 0.000 1.131 275 H CB 1.641 31.408 29.762 0.008 0.000 1.849 275 H HN 0.786 nan 8.280 nan 0.000 0.555 276 D N 1.503 121.971 120.400 0.113 0.000 2.994 276 D HA 0.106 4.747 4.640 0.002 0.000 0.240 276 D C -0.499 175.849 176.300 0.080 0.000 1.195 276 D CA -0.263 53.778 54.000 0.069 0.000 0.957 276 D CB -0.898 39.923 40.800 0.034 0.000 1.105 276 D HN 0.485 nan 8.370 nan 0.000 0.477 277 c N 0.550 119.207 118.600 0.094 0.000 2.486 277 c HA 0.792 5.363 4.570 0.002 0.000 0.348 277 c C 0.088 174.216 174.090 0.063 0.000 1.203 277 c CA -1.208 55.162 56.329 0.068 0.000 1.911 277 c CB 0.935 43.481 42.510 0.060 0.000 2.340 277 c HN 0.385 nan 8.230 nan 0.000 0.511 278 N N -0.086 118.644 118.700 0.050 0.000 2.272 278 N HA 0.834 5.575 4.740 0.002 0.000 0.305 278 N C -0.636 174.900 175.510 0.045 0.000 1.103 278 N CA 0.108 53.189 53.050 0.050 0.000 0.791 278 N CB 2.217 40.727 38.487 0.038 0.000 1.356 278 N HN 1.094 nan 8.380 nan 0.000 0.486 279 T N -2.450 112.133 114.554 0.049 0.000 2.816 279 T HA 0.429 4.779 4.350 0.002 0.000 0.299 279 T C 0.529 175.246 174.700 0.027 0.000 1.230 279 T CA -0.526 61.593 62.100 0.033 0.000 1.007 279 T CB 1.066 69.949 68.868 0.026 0.000 1.289 279 T HN 0.435 nan 8.240 nan 0.000 0.508 280 T N -2.842 111.719 114.554 0.012 0.000 2.990 280 T HA 0.303 4.654 4.350 0.002 0.000 0.249 280 T C 0.601 175.295 174.700 -0.010 0.000 1.039 280 T CA -0.125 61.978 62.100 0.004 0.000 1.036 280 T CB -0.142 68.727 68.868 0.002 0.000 0.994 280 T HN 0.822 nan 8.240 nan 0.000 0.489 281 c N 2.213 120.804 118.600 -0.016 0.000 2.481 281 c HA 0.754 5.325 4.570 0.002 0.000 0.324 281 c C -1.474 172.580 174.090 -0.060 0.000 1.170 281 c CA -0.541 55.767 56.329 -0.036 0.000 1.361 281 c CB 0.993 43.493 42.510 -0.017 0.000 1.977 281 c HN 0.533 nan 8.230 nan 0.000 0.459 282 Q N 3.001 122.725 119.800 -0.127 0.000 2.337 282 Q HA 0.734 5.075 4.340 0.002 0.000 0.266 282 Q C -0.591 175.277 176.000 -0.220 0.000 1.023 282 Q CA 0.147 55.833 55.803 -0.195 0.000 0.829 282 Q CB 1.997 30.513 28.738 -0.370 0.000 1.306 282 Q HN 0.790 nan 8.270 nan 0.000 0.449 283 T N 5.065 119.490 114.554 -0.215 0.000 2.908 283 T HA 0.397 4.748 4.350 0.002 0.000 0.290 283 T C -2.050 172.435 174.700 -0.358 0.000 1.034 283 T CA -1.695 60.240 62.100 -0.274 0.000 1.010 283 T CB 1.526 70.273 68.868 -0.201 0.000 1.068 283 T HN 0.442 nan 8.240 nan 0.000 0.481 284 P HA -0.061 nan 4.420 nan 0.000 0.216 284 P C 1.216 178.329 177.300 -0.312 0.000 1.150 284 P CA 1.084 63.944 63.100 -0.401 0.000 0.843 284 P CB 0.259 31.655 31.700 -0.505 0.000 0.787 285 K N -1.334 118.832 120.400 -0.390 0.000 2.362 285 K HA 0.137 4.457 4.320 0.002 0.000 0.200 285 K C 0.869 177.227 176.600 -0.404 0.000 1.046 285 K CA 0.754 56.810 56.287 -0.385 0.000 0.952 285 K CB -0.188 31.980 32.500 -0.554 0.000 0.753 285 K HN 0.234 nan 8.250 nan 0.000 0.466 286 G N -0.858 107.761 108.800 -0.301 0.000 2.339 286 G HA2 0.220 4.181 3.960 0.002 0.000 0.381 286 G HA3 0.220 4.181 3.960 0.002 0.000 0.381 286 G C -1.591 173.254 174.900 -0.092 0.000 1.400 286 G CA -0.581 44.440 45.100 -0.132 0.000 1.002 286 G HN 0.174 nan 8.290 nan 0.000 0.633 287 A N -0.393 122.428 122.820 0.001 0.000 2.340 287 A HA 0.836 5.157 4.320 0.002 0.000 0.268 287 A C 0.598 178.213 177.584 0.052 0.000 1.100 287 A CA 0.241 52.283 52.037 0.009 0.000 0.803 287 A CB 0.087 19.098 19.000 0.018 0.000 1.043 287 A HN 1.925 nan 8.150 nan 0.000 0.488 288 I N -0.886 119.706 120.570 0.036 0.000 2.846 288 I HA 0.516 4.687 4.170 0.002 0.000 0.307 288 I C -0.753 175.382 176.117 0.029 0.000 1.053 288 I CA -1.276 60.056 61.300 0.052 0.000 1.050 288 I CB 1.893 39.935 38.000 0.069 0.000 1.239 288 I HN 0.375 nan 8.210 nan 0.000 0.439 289 N N 2.297 121.014 118.700 0.028 0.000 2.458 289 N HA 0.194 4.935 4.740 0.002 0.000 0.270 289 N C 0.535 176.049 175.510 0.006 0.000 1.102 289 N CA -0.277 52.781 53.050 0.013 0.000 0.967 289 N CB 1.390 39.883 38.487 0.010 0.000 1.078 289 N HN 0.807 nan 8.380 nan 0.000 0.471 290 T N -2.401 112.151 114.554 -0.004 0.000 3.366 290 T HA 0.019 4.370 4.350 0.002 0.000 0.249 290 T C 1.472 176.154 174.700 -0.030 0.000 1.028 290 T CA -0.273 61.818 62.100 -0.016 0.000 0.938 290 T CB -0.027 68.832 68.868 -0.015 0.000 1.046 290 T HN 0.296 nan 8.240 nan 0.000 0.587 291 S N 0.599 116.284 115.700 -0.024 0.000 2.371 291 S HA 0.188 4.659 4.470 0.002 0.000 0.224 291 S C 0.711 175.281 174.600 -0.051 0.000 1.029 291 S CA 0.163 58.346 58.200 -0.029 0.000 0.978 291 S CB -0.354 62.837 63.200 -0.016 0.000 0.833 291 S HN 0.620 nan 8.310 nan 0.000 0.466 292 L N 1.829 123.018 121.223 -0.058 0.000 2.344 292 L HA 0.375 4.716 4.340 0.002 0.000 0.272 292 L C -1.316 175.439 176.870 -0.192 0.000 1.035 292 L CA -2.017 52.765 54.840 -0.096 0.000 0.807 292 L CB 1.351 43.383 42.059 -0.045 0.000 1.237 292 L HN 0.079 nan 8.230 nan 0.000 0.442 293 P HA -0.077 nan 4.420 nan 0.000 0.219 293 P C -0.199 176.606 177.300 -0.825 0.000 1.150 293 P CA 1.287 63.955 63.100 -0.720 0.000 0.814 293 P CB 0.197 31.233 31.700 -1.108 0.000 0.787 294 F N -0.359 119.593 119.950 0.003 0.000 2.538 294 F HA 0.640 5.168 4.527 0.002 0.000 0.325 294 F C 0.609 176.415 175.800 0.010 0.000 1.066 294 F CA -1.075 56.924 58.000 -0.002 0.000 0.946 294 F CB 1.159 40.143 39.000 -0.027 0.000 1.199 294 F HN -0.244 nan 8.300 nan 0.000 0.473 295 Q N 1.983 121.910 119.800 0.211 0.000 2.345 295 Q HA 0.304 4.645 4.340 0.002 0.000 0.275 295 Q C -1.421 174.664 176.000 0.143 0.000 1.063 295 Q CA -0.612 55.290 55.803 0.166 0.000 0.819 295 Q CB 2.131 30.971 28.738 0.171 0.000 1.356 295 Q HN 0.824 nan 8.270 nan 0.000 0.418 296 N N 4.186 122.967 118.700 0.135 0.000 2.235 296 N HA 0.090 4.831 4.740 0.002 0.000 0.231 296 N C 0.706 176.429 175.510 0.354 0.000 1.177 296 N CA -0.090 53.020 53.050 0.101 0.000 0.874 296 N CB 0.284 38.766 38.487 -0.008 0.000 1.097 296 N HN 0.478 nan 8.380 nan 0.000 0.518 297 I N 0.174 120.960 120.570 0.359 0.000 2.130 297 I HA -0.009 4.162 4.170 0.002 0.000 0.234 297 I C 0.471 176.727 176.117 0.233 0.000 1.067 297 I CA 1.280 62.748 61.300 0.281 0.000 1.339 297 I CB -0.895 37.238 38.000 0.221 0.000 1.073 297 I HN 0.319 nan 8.210 nan 0.000 0.405 298 H N 0.911 119.959 119.070 -0.036 0.000 3.029 298 H HA 0.193 4.750 4.556 0.001 0.000 0.358 298 H C -2.086 172.783 175.328 -0.765 0.000 1.129 298 H CA -1.116 54.706 56.048 -0.376 0.000 1.230 298 H CB 3.269 32.891 29.762 -0.233 0.000 1.827 298 H HN -0.171 nan 8.280 nan 0.000 0.530 299 P HA 0.011 nan 4.420 nan 0.000 0.222 299 P C 0.358 177.511 177.300 -0.244 0.000 1.153 299 P CA 0.544 63.107 63.100 -0.896 0.000 0.798 299 P CB 0.821 32.056 31.700 -0.775 0.000 0.796 300 I N 1.512 122.087 120.570 0.009 0.000 2.291 300 I HA 0.184 4.355 4.170 0.002 0.000 0.292 300 I C 0.740 176.859 176.117 0.003 0.000 1.064 300 I CA 0.118 61.451 61.300 0.055 0.000 1.269 300 I CB 0.606 38.651 38.000 0.074 0.000 1.418 300 I HN -0.071 nan 8.210 nan 0.000 0.485 301 T N 4.123 118.648 114.554 -0.048 0.000 2.906 301 T HA 0.832 5.183 4.350 0.002 0.000 0.295 301 T C -0.467 174.168 174.700 -0.109 0.000 1.075 301 T CA -0.795 61.252 62.100 -0.087 0.000 1.005 301 T CB 1.697 70.539 68.868 -0.044 0.000 1.136 301 T HN 0.204 nan 8.240 nan 0.000 0.498 302 I N 1.159 121.632 120.570 -0.162 0.000 2.465 302 I HA 0.720 4.891 4.170 0.002 0.000 0.291 302 I C 0.749 176.792 176.117 -0.123 0.000 1.014 302 I CA -0.428 60.775 61.300 -0.161 0.000 1.093 302 I CB 1.465 39.309 38.000 -0.259 0.000 1.267 302 I HN 1.307 nan 8.210 nan 0.000 0.431 303 G N 4.910 113.670 108.800 -0.067 0.000 2.331 303 G HA2 -0.068 3.893 3.960 0.002 0.000 0.479 303 G HA3 -0.068 3.893 3.960 0.002 0.000 0.479 303 G C -1.191 173.696 174.900 -0.022 0.000 1.262 303 G CA -0.982 44.096 45.100 -0.037 0.000 1.029 303 G HN 0.515 nan 8.290 nan 0.000 0.487 304 K N 0.253 120.645 120.400 -0.014 0.000 2.250 304 K HA 0.537 4.858 4.320 0.002 0.000 0.280 304 K C -0.423 176.171 176.600 -0.011 0.000 1.098 304 K CA -0.291 55.990 56.287 -0.010 0.000 0.916 304 K CB 0.412 32.907 32.500 -0.008 0.000 1.209 304 K HN 0.573 nan 8.250 nan 0.000 0.461 305 c N 3.431 122.027 118.600 -0.006 0.000 2.470 305 c HA 0.521 5.092 4.570 0.002 0.000 0.341 305 c C -2.028 172.066 174.090 0.007 0.000 1.190 305 c CA -1.839 54.492 56.329 0.003 0.000 1.904 305 c CB 0.990 43.506 42.510 0.010 0.000 2.354 305 c HN 0.626 nan 8.230 nan 0.000 0.509 306 P HA 0.152 nan 4.420 nan 0.000 0.272 306 P C -0.754 176.593 177.300 0.078 0.000 1.230 306 P CA -0.193 62.909 63.100 0.003 0.000 0.788 306 P CB 0.390 32.096 31.700 0.009 0.000 0.949 307 K N 1.462 121.932 120.400 0.118 0.000 2.322 307 K HA 0.123 4.444 4.320 0.002 0.000 0.283 307 K C -0.120 176.622 176.600 0.237 0.000 1.042 307 K CA -0.270 56.135 56.287 0.197 0.000 0.958 307 K CB -0.071 32.583 32.500 0.256 0.000 0.984 307 K HN 0.455 nan 8.250 nan 0.000 0.473 308 Y N 2.350 122.701 120.300 0.085 0.000 2.610 308 Y HA 0.048 4.599 4.550 0.001 0.000 0.332 308 Y C -0.229 175.700 175.900 0.049 0.000 1.201 308 Y CA 0.227 58.362 58.100 0.058 0.000 1.465 308 Y CB 0.557 39.029 38.460 0.019 0.000 1.283 308 Y HN 0.228 nan 8.280 nan 0.000 0.563 309 V N 7.582 127.007 119.914 -0.815 0.000 2.760 309 V HA 0.193 4.314 4.120 0.002 0.000 0.309 309 V C 0.285 175.928 176.094 -0.753 0.000 1.077 309 V CA -1.063 60.873 62.300 -0.606 0.000 0.910 309 V CB 2.244 33.899 31.823 -0.280 0.000 1.008 309 V HN 0.829 nan 8.190 nan 0.000 0.424 310 K N 1.408 121.532 120.400 -0.459 0.000 2.217 310 K HA 0.031 4.352 4.320 0.002 0.000 0.202 310 K C 0.819 177.310 176.600 -0.182 0.000 1.051 310 K CA 0.602 56.723 56.287 -0.276 0.000 0.952 310 K CB -0.008 32.401 32.500 -0.152 0.000 0.736 310 K HN 0.729 nan 8.250 nan 0.000 0.453 311 S N 0.804 116.397 115.700 -0.179 0.000 2.554 311 S HA -0.066 4.404 4.470 0.002 0.000 0.290 311 S C 1.229 175.779 174.600 -0.083 0.000 1.309 311 S CA 0.310 58.437 58.200 -0.121 0.000 1.047 311 S CB 0.944 64.065 63.200 -0.131 0.000 0.828 311 S HN 0.437 nan 8.310 nan 0.000 0.509 312 T N -2.133 112.390 114.554 -0.051 0.000 3.037 312 T HA 0.197 4.548 4.350 0.002 0.000 0.251 312 T C 0.170 174.861 174.700 -0.015 0.000 1.079 312 T CA -0.084 62.001 62.100 -0.025 0.000 1.067 312 T CB -0.389 68.469 68.868 -0.016 0.000 0.948 312 T HN 0.826 nan 8.240 nan 0.000 0.496 313 K N 0.432 120.820 120.400 -0.022 0.000 2.561 313 K HA 0.571 4.892 4.320 0.002 0.000 0.254 313 K C -1.747 174.844 176.600 -0.015 0.000 0.942 313 K CA -0.989 55.293 56.287 -0.009 0.000 0.818 313 K CB 1.459 33.955 32.500 -0.006 0.000 1.306 313 K HN 0.078 nan 8.250 nan 0.000 0.435 314 L N 3.959 125.186 121.223 0.007 0.000 2.551 314 L HA 0.336 4.677 4.340 0.002 0.000 0.248 314 L C -0.627 176.266 176.870 0.039 0.000 1.509 314 L CA -0.631 54.217 54.840 0.013 0.000 0.842 314 L CB 0.860 42.939 42.059 0.034 0.000 1.087 314 L HN 0.683 nan 8.230 nan 0.000 0.512 315 R N 0.849 121.363 120.500 0.024 0.000 2.229 315 R HA 0.533 4.874 4.340 0.002 0.000 0.328 315 R C -0.955 175.362 176.300 0.029 0.000 1.009 315 R CA -0.792 55.326 56.100 0.030 0.000 0.864 315 R CB 1.906 32.221 30.300 0.025 0.000 1.085 315 R HN 0.143 nan 8.270 nan 0.000 0.453 316 L N 3.244 124.490 121.223 0.039 0.000 2.290 316 L HA 0.356 4.697 4.340 0.002 0.000 0.284 316 L C -0.055 176.836 176.870 0.035 0.000 1.078 316 L CA 0.030 54.892 54.840 0.036 0.000 0.815 316 L CB 1.196 43.283 42.059 0.045 0.000 1.162 316 L HN 0.923 nan 8.230 nan 0.000 0.435 317 A N 3.113 125.950 122.820 0.029 0.000 2.462 317 A HA 0.438 4.759 4.320 0.002 0.000 0.243 317 A C 0.941 178.550 177.584 0.040 0.000 1.076 317 A CA 0.502 52.560 52.037 0.034 0.000 0.773 317 A CB 0.058 19.072 19.000 0.023 0.000 1.010 317 A HN 0.954 nan 8.150 nan 0.000 0.493 318 T N -0.142 114.449 114.554 0.061 0.000 3.115 318 T HA 0.373 4.724 4.350 0.002 0.000 0.256 318 T C 1.121 175.866 174.700 0.075 0.000 0.970 318 T CA 0.821 62.955 62.100 0.057 0.000 1.010 318 T CB -0.633 68.269 68.868 0.056 0.000 1.151 318 T HN 1.080 nan 8.240 nan 0.000 0.479 319 G N 2.256 111.147 108.800 0.153 0.000 2.504 319 G HA2 0.629 4.590 3.960 0.002 0.000 0.257 319 G HA3 0.629 4.590 3.960 0.002 0.000 0.257 319 G C -0.214 174.762 174.900 0.127 0.000 1.451 319 G CA -0.539 44.698 45.100 0.229 0.000 1.059 319 G HN 0.737 nan 8.290 nan 0.000 0.550 320 L N -2.845 118.457 121.223 0.131 0.000 2.341 320 L HA 0.730 5.071 4.340 0.002 0.000 0.267 320 L C 0.646 177.528 176.870 0.020 0.000 1.022 320 L CA -1.331 53.532 54.840 0.038 0.000 0.844 320 L CB 1.044 43.098 42.059 -0.009 0.000 1.436 320 L HN 0.429 nan 8.230 nan 0.000 0.483 321 R N 0.971 121.454 120.500 -0.029 0.000 2.570 321 R HA 0.045 4.386 4.340 0.002 0.000 0.277 321 R C -0.495 175.815 176.300 0.015 0.000 1.039 321 R CA -0.105 55.986 56.100 -0.016 0.000 1.065 321 R CB 0.214 30.493 30.300 -0.035 0.000 0.964 321 R HN 0.718 nan 8.270 nan 0.000 0.428 322 N N 4.713 123.415 118.700 0.004 0.000 2.469 322 N HA 0.153 4.894 4.740 0.002 0.000 0.239 322 N C -1.146 174.371 175.510 0.012 0.000 1.053 322 N CA -0.222 52.822 53.050 -0.009 0.000 0.937 322 N CB 0.398 38.857 38.487 -0.046 0.000 1.163 322 N HN 0.471 nan 8.380 nan 0.000 0.509 323 I N 5.910 126.511 120.570 0.051 0.000 2.460 323 I HA 0.266 4.437 4.170 0.002 0.000 0.277 323 I C -1.107 175.010 176.117 -0.000 0.000 1.057 323 I CA -1.532 59.799 61.300 0.052 0.000 1.179 323 I CB 1.575 39.653 38.000 0.131 0.000 1.329 323 I HN 0.405 nan 8.210 nan 0.000 0.478 324 P HA -0.135 nan 4.420 nan 0.000 0.214 324 P C 0.631 177.905 177.300 -0.043 0.000 1.162 324 P CA 1.141 64.214 63.100 -0.045 0.000 0.879 324 P CB -0.005 31.672 31.700 -0.038 0.000 0.786 325 S N 0.000 115.682 115.700 -0.030 0.000 2.498 325 S HA 0.000 4.471 4.470 0.002 0.000 0.327 325 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 325 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517