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 5pgm_1_G DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.345 177.300 0.074 0.000 1.155 1 P CA 0.000 63.130 63.100 0.050 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 K N 1.132 121.577 120.400 0.075 0.000 2.471 2 K HA 0.724 5.045 4.320 0.001 0.000 0.252 2 K C -1.751 174.902 176.600 0.089 0.000 0.938 2 K CA -0.779 55.557 56.287 0.083 0.000 0.796 2 K CB 1.627 34.169 32.500 0.071 0.000 1.161 2 K HN 0.457 nan 8.250 nan 0.000 0.425 3 L N 4.629 125.921 121.223 0.115 0.000 2.365 3 L HA 0.557 4.898 4.340 0.001 0.000 0.273 3 L C -1.674 175.257 176.870 0.102 0.000 1.000 3 L CA -0.560 54.360 54.840 0.134 0.000 0.819 3 L CB 2.062 44.231 42.059 0.183 0.000 1.284 3 L HN 0.398 nan 8.230 nan 0.000 0.418 4 V N 5.748 125.707 119.914 0.075 0.000 2.487 4 V HA 0.518 4.639 4.120 0.001 0.000 0.298 4 V C -0.224 175.903 176.094 0.054 0.000 1.028 4 V CA -0.614 61.704 62.300 0.030 0.000 0.860 4 V CB 1.402 33.227 31.823 0.003 0.000 0.991 4 V HN 0.625 nan 8.190 nan 0.000 0.427 5 L N 4.756 126.006 121.223 0.046 0.000 2.329 5 L HA 0.809 5.150 4.340 0.001 0.000 0.279 5 L C -0.822 176.072 176.870 0.039 0.000 1.014 5 L CA -0.853 54.018 54.840 0.052 0.000 0.814 5 L CB 2.100 44.202 42.059 0.072 0.000 1.257 5 L HN 0.383 nan 8.230 nan 0.000 0.424 6 V N 2.835 122.770 119.914 0.035 0.000 2.569 6 V HA 0.401 4.522 4.120 0.001 0.000 0.301 6 V C -0.288 175.810 176.094 0.008 0.000 1.044 6 V CA -0.625 61.693 62.300 0.030 0.000 0.874 6 V CB 2.054 33.891 31.823 0.023 0.000 1.002 6 V HN 0.713 nan 8.190 nan 0.000 0.424 7 R N 3.218 123.716 120.500 -0.003 0.000 2.254 7 R HA 0.439 4.780 4.340 0.001 0.000 0.318 7 R C 0.075 176.306 176.300 -0.114 0.000 1.031 7 R CA -0.573 55.473 56.100 -0.089 0.000 0.905 7 R CB 0.709 30.960 30.300 -0.082 0.000 1.050 7 R HN 0.997 nan 8.270 nan 0.000 0.456 8 H N 1.406 120.445 119.070 -0.052 0.000 2.757 8 H HA 0.321 4.878 4.556 0.001 0.000 0.370 8 H C 0.515 175.846 175.328 0.006 0.000 1.172 8 H CA -0.115 55.911 56.048 -0.037 0.000 1.426 8 H CB 0.529 30.248 29.762 -0.073 0.000 1.438 8 H HN 0.701 nan 8.280 nan 0.000 0.612 9 G N 0.547 109.422 108.800 0.125 0.000 2.563 9 G HA2 0.188 4.149 3.960 0.001 0.000 0.283 9 G HA3 0.188 4.149 3.960 0.001 0.000 0.283 9 G C -0.699 174.310 174.900 0.182 0.000 1.309 9 G CA -1.095 44.057 45.100 0.086 0.000 1.022 9 G HN 0.821 nan 8.290 nan 0.000 0.501 10 Q N -0.371 119.503 119.800 0.123 0.000 2.326 10 Q HA 0.188 4.529 4.340 0.001 0.000 0.314 10 Q C 0.854 176.945 176.000 0.152 0.000 1.091 10 Q CA 0.361 56.250 55.803 0.143 0.000 0.974 10 Q CB 0.442 29.238 28.738 0.097 0.000 1.220 10 Q HN 0.587 nan 8.270 nan 0.000 0.398 11 S N 1.115 116.914 115.700 0.166 0.000 2.707 11 S HA 0.139 4.610 4.470 0.001 0.000 0.276 11 S C 0.651 175.328 174.600 0.128 0.000 1.179 11 S CA -0.718 57.547 58.200 0.109 0.000 0.992 11 S CB 1.213 64.459 63.200 0.077 0.000 1.030 11 S HN 0.683 nan 8.310 nan 0.000 0.554 12 E N -0.390 119.880 120.200 0.117 0.000 2.265 12 E HA -0.096 4.255 4.350 0.001 0.000 0.196 12 E C 0.889 177.689 176.600 0.333 0.000 0.996 12 E CA 1.140 57.650 56.400 0.183 0.000 0.832 12 E CB -0.113 29.683 29.700 0.161 0.000 0.756 12 E HN 0.750 nan 8.360 nan 0.000 0.491 13 W N 1.032 122.337 121.300 0.009 0.000 2.576 13 W HA 0.020 4.681 4.660 0.001 0.000 0.270 13 W C 2.018 178.521 176.519 -0.026 0.000 1.255 13 W CA -0.036 57.298 57.345 -0.018 0.000 1.314 13 W CB -0.750 28.695 29.460 -0.024 0.000 1.101 13 W HN 0.084 nan 8.180 nan 0.000 0.595 14 N N 1.142 119.982 118.700 0.233 0.000 2.223 14 N HA -0.175 4.566 4.740 0.001 0.000 0.185 14 N C 1.215 176.764 175.510 0.065 0.000 1.016 14 N CA 1.578 54.704 53.050 0.127 0.000 0.863 14 N CB 0.038 38.605 38.487 0.133 0.000 0.983 14 N HN 0.344 nan 8.380 nan 0.000 0.429 15 E N 0.301 120.546 120.200 0.076 0.000 2.076 15 E HA -0.061 4.290 4.350 0.001 0.000 0.190 15 E C 1.464 178.062 176.600 -0.003 0.000 0.979 15 E CA 0.680 57.102 56.400 0.037 0.000 0.807 15 E CB -0.024 29.706 29.700 0.050 0.000 0.761 15 E HN 0.313 nan 8.360 nan 0.000 0.454 16 K N 0.791 121.183 120.400 -0.012 0.000 2.555 16 K HA -0.004 4.316 4.320 0.001 0.000 0.193 16 K C 0.115 176.617 176.600 -0.165 0.000 1.032 16 K CA 0.076 56.303 56.287 -0.098 0.000 1.004 16 K CB -0.234 32.166 32.500 -0.167 0.000 0.804 16 K HN 0.174 nan 8.250 nan 0.000 0.496 17 N N 0.922 119.541 118.700 -0.135 0.000 2.758 17 N HA -0.175 4.566 4.740 0.001 0.000 0.248 17 N C -1.275 174.045 175.510 -0.318 0.000 1.076 17 N CA -0.030 52.904 53.050 -0.193 0.000 0.696 17 N CB -0.736 37.653 38.487 -0.164 0.000 0.979 17 N HN 0.127 nan 8.380 nan 0.000 0.550 18 L N 0.965 121.995 121.223 -0.323 0.000 2.346 18 L HA 0.523 4.864 4.340 0.001 0.000 0.276 18 L C 0.112 176.861 176.870 -0.201 0.000 1.006 18 L CA -0.835 53.749 54.840 -0.427 0.000 0.817 18 L CB 0.963 42.518 42.059 -0.840 0.000 1.272 18 L HN -0.093 nan 8.230 nan 0.000 0.421 19 F N 1.039 120.906 119.950 -0.139 0.000 2.504 19 F HA 0.116 4.644 4.527 0.001 0.000 0.369 19 F C 1.504 177.392 175.800 0.146 0.000 1.082 19 F CA 0.106 58.009 58.000 -0.162 0.000 1.216 19 F CB 0.933 39.551 39.000 -0.637 0.000 1.108 19 F HN 0.520 nan 8.300 nan 0.000 0.554 20 T N 1.332 116.159 114.554 0.454 0.000 2.818 20 T HA 0.300 4.651 4.350 0.001 0.000 0.246 20 T C 1.627 176.496 174.700 0.282 0.000 1.036 20 T CA 0.690 63.018 62.100 0.380 0.000 1.160 20 T CB -0.775 68.234 68.868 0.236 0.000 0.869 20 T HN 0.931 nan 8.240 nan 0.000 0.419 21 G N 0.881 109.892 108.800 0.351 0.000 2.565 21 G HA2 -0.263 3.698 3.960 0.001 0.000 0.295 21 G HA3 -0.263 3.698 3.960 0.001 0.000 0.295 21 G C 0.315 175.350 174.900 0.226 0.000 1.165 21 G CA 0.401 45.662 45.100 0.268 0.000 0.977 21 G HN 0.456 nan 8.290 nan 0.000 0.546 22 W N 1.169 122.348 121.300 -0.202 0.000 3.290 22 W HA 0.533 5.194 4.660 0.002 0.000 0.287 22 W C 1.156 177.614 176.519 -0.103 0.000 1.288 22 W CA -0.133 57.119 57.345 -0.155 0.000 1.725 22 W CB -0.523 28.832 29.460 -0.174 0.000 1.103 22 W HN 0.342 nan 8.180 nan 0.000 0.670 23 V N 1.904 121.853 119.914 0.059 0.000 2.529 23 V HA -0.117 4.003 4.120 0.001 0.000 0.292 23 V C 0.494 176.483 176.094 -0.175 0.000 1.028 23 V CA 0.012 62.276 62.300 -0.060 0.000 1.074 23 V CB 0.595 32.279 31.823 -0.231 0.000 0.958 23 V HN -0.161 nan 8.190 nan 0.000 0.481 24 D N 4.747 125.069 120.400 -0.131 0.000 2.671 24 D HA 0.128 4.769 4.640 0.001 0.000 0.228 24 D C -0.029 176.132 176.300 -0.232 0.000 1.102 24 D CA 0.099 54.010 54.000 -0.150 0.000 1.044 24 D CB -0.047 40.700 40.800 -0.088 0.000 1.113 24 D HN 0.295 nan 8.370 nan 0.000 0.480 25 V N 3.168 122.872 119.914 -0.351 0.000 2.649 25 V HA 0.107 4.228 4.120 0.001 0.000 0.292 25 V C 0.820 176.776 176.094 -0.230 0.000 1.055 25 V CA -0.610 61.435 62.300 -0.425 0.000 1.023 25 V CB 1.073 32.444 31.823 -0.753 0.000 0.992 25 V HN 0.366 nan 8.190 nan 0.000 0.480 26 K N 3.984 124.289 120.400 -0.158 0.000 2.237 26 K HA 0.475 4.796 4.320 0.001 0.000 0.270 26 K C -0.447 176.120 176.600 -0.056 0.000 1.015 26 K CA -0.788 55.445 56.287 -0.090 0.000 0.949 26 K CB 0.805 33.274 32.500 -0.052 0.000 0.976 26 K HN 0.343 nan 8.250 nan 0.000 0.472 27 L N 2.559 123.754 121.223 -0.047 0.000 2.485 27 L HA -0.007 4.334 4.340 0.001 0.000 0.275 27 L C 0.067 176.948 176.870 0.017 0.000 1.207 27 L CA 0.891 55.725 54.840 -0.009 0.000 0.855 27 L CB 0.794 42.846 42.059 -0.013 0.000 1.114 27 L HN 0.993 nan 8.230 nan 0.000 0.485 28 S N 3.133 118.858 115.700 0.041 0.000 2.681 28 S HA 0.567 5.037 4.470 0.001 0.000 0.270 28 S C 1.219 175.840 174.600 0.036 0.000 1.209 28 S CA -0.272 57.955 58.200 0.045 0.000 0.988 28 S CB 1.041 64.276 63.200 0.059 0.000 1.006 28 S HN 0.852 nan 8.310 nan 0.000 0.558 29 A N 0.925 123.765 122.820 0.033 0.000 1.948 29 A HA -0.153 4.168 4.320 0.001 0.000 0.220 29 A C 2.145 179.746 177.584 0.028 0.000 1.177 29 A CA 1.958 54.011 52.037 0.027 0.000 0.636 29 A CB -0.950 18.065 19.000 0.025 0.000 0.815 29 A HN 0.909 nan 8.150 nan 0.000 0.449 30 K N -0.767 119.653 120.400 0.032 0.000 2.155 30 K HA -0.060 4.261 4.320 0.001 0.000 0.203 30 K C 2.026 178.649 176.600 0.038 0.000 1.052 30 K CA 1.113 57.419 56.287 0.032 0.000 0.948 30 K CB -0.430 32.090 32.500 0.033 0.000 0.728 30 K HN 0.403 nan 8.250 nan 0.000 0.448 31 G N 0.890 109.719 108.800 0.048 0.000 2.402 31 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 31 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 31 G C 1.290 176.217 174.900 0.045 0.000 1.162 31 G CA 0.459 45.595 45.100 0.060 0.000 0.777 31 G HN 0.385 nan 8.290 nan 0.000 0.539 32 Q N -0.128 119.691 119.800 0.033 0.000 2.135 32 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 32 Q C 2.744 178.758 176.000 0.023 0.000 0.981 32 Q CA 1.521 57.338 55.803 0.023 0.000 0.856 32 Q CB -0.172 28.576 28.738 0.018 0.000 0.902 32 Q HN 0.600 nan 8.270 nan 0.000 0.425 33 Q N 0.481 120.295 119.800 0.023 0.000 2.079 33 Q HA -0.169 4.172 4.340 0.001 0.000 0.200 33 Q C 1.856 177.868 176.000 0.021 0.000 0.974 33 Q CA 1.196 57.011 55.803 0.020 0.000 0.840 33 Q CB 0.020 28.769 28.738 0.019 0.000 0.898 33 Q HN 0.446 nan 8.270 nan 0.000 0.430 34 E N 0.791 121.006 120.200 0.024 0.000 2.106 34 E HA -0.161 4.190 4.350 0.001 0.000 0.192 34 E C 2.040 178.655 176.600 0.024 0.000 0.984 34 E CA 0.802 57.216 56.400 0.023 0.000 0.806 34 E CB -0.151 29.564 29.700 0.025 0.000 0.750 34 E HN 0.342 nan 8.360 nan 0.000 0.458 35 A N 1.849 124.686 122.820 0.028 0.000 1.883 35 A HA -0.172 4.149 4.320 0.001 0.000 0.217 35 A C 2.449 180.044 177.584 0.019 0.000 1.186 35 A CA 1.873 53.925 52.037 0.025 0.000 0.624 35 A CB -0.692 18.322 19.000 0.024 0.000 0.822 35 A HN 0.298 nan 8.150 nan 0.000 0.444 36 A N -0.552 122.279 122.820 0.018 0.000 1.933 36 A HA -0.126 4.195 4.320 0.001 0.000 0.218 36 A C 2.179 179.773 177.584 0.018 0.000 1.175 36 A CA 2.089 54.136 52.037 0.017 0.000 0.628 36 A CB -0.386 18.624 19.000 0.017 0.000 0.814 36 A HN 0.460 nan 8.150 nan 0.000 0.444 37 R N 0.168 120.678 120.500 0.017 0.000 2.115 37 R HA 0.121 4.462 4.340 0.001 0.000 0.226 37 R C 2.053 178.364 176.300 0.018 0.000 1.100 37 R CA 1.647 57.757 56.100 0.017 0.000 0.980 37 R CB -0.880 29.429 30.300 0.015 0.000 0.875 37 R HN 0.354 nan 8.270 nan 0.000 0.445 38 A N -0.191 122.641 122.820 0.019 0.000 1.877 38 A HA -0.024 4.296 4.320 0.001 0.000 0.216 38 A C 2.384 179.978 177.584 0.016 0.000 1.186 38 A CA 1.703 53.753 52.037 0.021 0.000 0.620 38 A CB -1.477 17.536 19.000 0.023 0.000 0.822 38 A HN 0.501 nan 8.150 nan 0.000 0.443 39 G N -0.483 108.326 108.800 0.014 0.000 2.446 39 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 39 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 39 G C 1.406 176.316 174.900 0.016 0.000 1.168 39 G CA 1.069 46.177 45.100 0.013 0.000 0.771 39 G HN 0.659 nan 8.290 nan 0.000 0.551 40 E N -0.061 120.151 120.200 0.019 0.000 2.118 40 E HA -0.042 4.309 4.350 0.001 0.000 0.195 40 E C 2.524 179.135 176.600 0.017 0.000 0.992 40 E CA 0.450 56.863 56.400 0.022 0.000 0.804 40 E CB -0.162 29.551 29.700 0.021 0.000 0.741 40 E HN 0.390 nan 8.360 nan 0.000 0.458 41 L N 0.524 121.756 121.223 0.014 0.000 2.093 41 L HA -0.172 4.169 4.340 0.001 0.000 0.208 41 L C 2.359 179.225 176.870 -0.006 0.000 1.085 41 L CA 0.715 55.562 54.840 0.012 0.000 0.755 41 L CB -0.230 41.843 42.059 0.023 0.000 0.904 41 L HN 0.196 nan 8.230 nan 0.000 0.435 42 L N -0.274 120.940 121.223 -0.014 0.000 2.012 42 L HA -0.287 4.054 4.340 0.001 0.000 0.210 42 L C 2.731 179.548 176.870 -0.088 0.000 1.073 42 L CA 1.525 56.334 54.840 -0.051 0.000 0.748 42 L CB -0.524 41.516 42.059 -0.033 0.000 0.891 42 L HN 0.292 nan 8.230 nan 0.000 0.431 43 K N 0.210 120.598 120.400 -0.020 0.000 2.001 43 K HA -0.226 4.095 4.320 0.001 0.000 0.208 43 K C 2.058 178.662 176.600 0.007 0.000 1.048 43 K CA 1.510 57.812 56.287 0.025 0.000 0.932 43 K CB -0.031 32.512 32.500 0.072 0.000 0.715 43 K HN 0.234 nan 8.250 nan 0.000 0.437 44 E N 0.473 120.678 120.200 0.008 0.000 2.085 44 E HA -0.211 4.140 4.350 0.001 0.000 0.194 44 E C 1.241 177.835 176.600 -0.009 0.000 0.994 44 E CA 1.484 57.891 56.400 0.011 0.000 0.801 44 E CB 0.179 29.887 29.700 0.013 0.000 0.743 44 E HN 0.014 nan 8.360 nan 0.000 0.453 45 K N 0.353 120.732 120.400 -0.036 0.000 2.444 45 K HA 0.077 4.398 4.320 0.001 0.000 0.193 45 K C -0.228 176.301 176.600 -0.118 0.000 1.024 45 K CA 0.204 56.463 56.287 -0.046 0.000 1.077 45 K CB 0.257 32.751 32.500 -0.010 0.000 0.833 45 K HN 0.092 nan 8.250 nan 0.000 0.517 46 K N -0.504 119.759 120.400 -0.228 0.000 3.125 46 K HA -0.138 4.183 4.320 0.001 0.000 0.268 46 K C -0.985 175.109 176.600 -0.843 0.000 1.078 46 K CA 0.321 56.285 56.287 -0.538 0.000 0.775 46 K CB -2.238 30.183 32.500 -0.131 0.000 1.253 46 K HN -0.092 nan 8.250 nan 0.000 0.486 47 V N 2.041 121.551 119.914 -0.673 0.000 2.311 47 V HA 0.244 4.365 4.120 0.001 0.000 0.275 47 V C -0.401 175.414 176.094 -0.465 0.000 1.022 47 V CA -0.429 61.616 62.300 -0.425 0.000 0.830 47 V CB 0.131 31.853 31.823 -0.168 0.000 1.012 47 V HN 0.131 nan 8.190 nan 0.000 0.452 48 Y N 5.749 126.067 120.300 0.030 0.000 2.478 48 Y HA 0.476 5.026 4.550 0.000 0.000 0.329 48 Y C -2.272 173.622 175.900 -0.011 0.000 0.967 48 Y CA -3.544 54.563 58.100 0.012 0.000 1.255 48 Y CB 0.730 39.213 38.460 0.039 0.000 1.103 48 Y HN 0.481 nan 8.280 nan 0.000 0.497 49 P HA 0.063 nan 4.420 nan 0.000 0.271 49 P C 0.099 177.364 177.300 -0.059 0.000 1.216 49 P CA 0.145 63.246 63.100 0.001 0.000 0.771 49 P CB 1.174 32.849 31.700 -0.042 0.000 0.864 50 D N 0.925 121.305 120.400 -0.034 0.000 2.355 50 D HA 0.072 4.713 4.640 0.001 0.000 0.206 50 D C 0.352 176.579 176.300 -0.121 0.000 1.010 50 D CA 0.763 54.725 54.000 -0.063 0.000 0.875 50 D CB 0.676 41.494 40.800 0.030 0.000 0.966 50 D HN 0.134 nan 8.370 nan 0.000 0.512 51 V N 0.649 120.505 119.914 -0.096 0.000 3.087 51 V HA 0.493 4.614 4.120 0.001 0.000 0.306 51 V C -2.053 173.960 176.094 -0.133 0.000 1.187 51 V CA -0.927 61.289 62.300 -0.139 0.000 0.999 51 V CB 2.834 34.591 31.823 -0.109 0.000 1.049 51 V HN -0.086 nan 8.190 nan 0.000 0.431 52 L N 5.174 126.259 121.223 -0.230 0.000 2.362 52 L HA 0.765 5.106 4.340 0.001 0.000 0.271 52 L C -1.877 174.812 176.870 -0.302 0.000 1.002 52 L CA -0.149 54.596 54.840 -0.160 0.000 0.818 52 L CB 2.022 44.003 42.059 -0.130 0.000 1.298 52 L HN 0.682 nan 8.230 nan 0.000 0.420 53 Y N 2.244 122.566 120.300 0.037 0.000 2.391 53 Y HA 0.710 5.261 4.550 0.001 0.000 0.341 53 Y C 0.358 176.280 175.900 0.037 0.000 0.965 53 Y CA -0.265 57.882 58.100 0.078 0.000 1.067 53 Y CB 2.348 40.904 38.460 0.159 0.000 1.199 53 Y HN 0.759 nan 8.280 nan 0.000 0.450 54 T N -1.727 112.914 114.554 0.145 0.000 2.831 54 T HA 0.725 5.076 4.350 0.001 0.000 0.287 54 T C 0.029 174.751 174.700 0.037 0.000 1.070 54 T CA -0.756 61.381 62.100 0.061 0.000 1.010 54 T CB 1.266 70.137 68.868 0.006 0.000 1.264 54 T HN 0.572 nan 8.240 nan 0.000 0.532 55 S N 0.009 115.725 115.700 0.027 0.000 2.646 55 S HA 0.447 4.918 4.470 0.001 0.000 0.273 55 S C 0.593 175.194 174.600 0.001 0.000 1.168 55 S CA -0.957 57.260 58.200 0.029 0.000 1.013 55 S CB 0.361 63.680 63.200 0.199 0.000 1.098 55 S HN 0.704 nan 8.310 nan 0.000 0.544 56 K N 0.013 120.398 120.400 -0.026 0.000 2.410 56 K HA 0.328 4.649 4.320 0.001 0.000 0.200 56 K C -0.509 176.039 176.600 -0.088 0.000 1.023 56 K CA 0.052 56.299 56.287 -0.067 0.000 1.149 56 K CB -0.433 32.015 32.500 -0.086 0.000 0.859 56 K HN 0.497 nan 8.250 nan 0.000 0.514 57 L N 0.868 122.073 121.223 -0.029 0.000 2.264 57 L HA 0.145 4.486 4.340 0.001 0.000 0.289 57 L C 1.446 178.289 176.870 -0.045 0.000 1.044 57 L CA -0.330 54.492 54.840 -0.030 0.000 0.807 57 L CB 1.642 43.719 42.059 0.030 0.000 1.192 57 L HN -0.017 nan 8.230 nan 0.000 0.425 58 S N 2.350 118.001 115.700 -0.082 0.000 2.380 58 S HA -0.257 4.213 4.470 0.001 0.000 0.229 58 S C 1.950 176.480 174.600 -0.118 0.000 1.043 58 S CA 2.095 60.240 58.200 -0.091 0.000 1.038 58 S CB -0.314 62.832 63.200 -0.089 0.000 0.872 58 S HN 0.771 nan 8.310 nan 0.000 0.456 59 R N 1.704 122.100 120.500 -0.172 0.000 2.105 59 R HA -0.021 4.320 4.340 0.001 0.000 0.239 59 R C 2.228 178.341 176.300 -0.311 0.000 1.135 59 R CA 1.483 57.418 56.100 -0.275 0.000 0.967 59 R CB -0.607 29.434 30.300 -0.432 0.000 0.861 59 R HN 0.373 nan 8.270 nan 0.000 0.442 60 A N 1.649 124.278 122.820 -0.318 0.000 1.898 60 A HA 0.069 4.389 4.320 0.001 0.000 0.214 60 A C 2.267 179.786 177.584 -0.108 0.000 1.183 60 A CA 0.857 52.753 52.037 -0.234 0.000 0.622 60 A CB -0.290 18.497 19.000 -0.355 0.000 0.824 60 A HN 0.280 nan 8.150 nan 0.000 0.444 61 I N -0.521 119.995 120.570 -0.090 0.000 2.179 61 I HA -0.307 3.863 4.170 0.001 0.000 0.242 61 I C 2.804 178.890 176.117 -0.050 0.000 1.088 61 I CA 1.860 63.124 61.300 -0.059 0.000 1.357 61 I CB -0.348 37.619 38.000 -0.054 0.000 1.051 61 I HN 0.497 nan 8.210 nan 0.000 0.409 62 Q N 0.378 120.144 119.800 -0.057 0.000 2.167 62 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 62 Q C 2.100 178.084 176.000 -0.026 0.000 0.970 62 Q CA 1.815 57.595 55.803 -0.039 0.000 0.855 62 Q CB 0.073 28.787 28.738 -0.041 0.000 0.911 62 Q HN 0.431 nan 8.270 nan 0.000 0.438 63 T N 0.415 114.954 114.554 -0.026 0.000 2.788 63 T HA -0.115 4.236 4.350 0.001 0.000 0.268 63 T C 1.683 176.379 174.700 -0.006 0.000 1.044 63 T CA 1.121 63.221 62.100 0.000 0.000 1.139 63 T CB -0.242 68.644 68.868 0.030 0.000 0.867 63 T HN 0.450 nan 8.240 nan 0.000 0.454 64 A N 2.176 124.985 122.820 -0.019 0.000 1.855 64 A HA -0.131 4.190 4.320 0.001 0.000 0.215 64 A C 2.126 179.694 177.584 -0.026 0.000 1.191 64 A CA 1.784 53.807 52.037 -0.023 0.000 0.613 64 A CB -0.895 18.086 19.000 -0.031 0.000 0.829 64 A HN 0.618 nan 8.150 nan 0.000 0.442 65 N N -0.215 118.469 118.700 -0.026 0.000 2.094 65 N HA -0.164 4.577 4.740 0.001 0.000 0.191 65 N C 1.657 177.160 175.510 -0.012 0.000 1.023 65 N CA 1.643 54.679 53.050 -0.022 0.000 0.857 65 N CB -0.361 38.115 38.487 -0.019 0.000 1.013 65 N HN 0.519 nan 8.380 nan 0.000 0.426 66 I N 0.939 121.505 120.570 -0.007 0.000 2.233 66 I HA -0.179 3.992 4.170 0.001 0.000 0.243 66 I C 2.512 178.631 176.117 0.003 0.000 1.093 66 I CA 0.662 61.962 61.300 0.001 0.000 1.380 66 I CB -0.296 37.706 38.000 0.005 0.000 1.067 66 I HN 0.143 nan 8.210 nan 0.000 0.413 67 A N 0.828 123.648 122.820 0.000 0.000 1.902 67 A HA -0.132 4.189 4.320 0.001 0.000 0.217 67 A C 2.289 179.871 177.584 -0.003 0.000 1.181 67 A CA 1.356 53.395 52.037 0.002 0.000 0.623 67 A CB -0.800 18.201 19.000 0.001 0.000 0.818 67 A HN 0.377 nan 8.150 nan 0.000 0.443 68 L N -0.728 120.485 121.223 -0.017 0.000 2.156 68 L HA -0.128 4.213 4.340 0.001 0.000 0.208 68 L C 2.698 179.562 176.870 -0.011 0.000 1.095 68 L CA 1.253 56.074 54.840 -0.032 0.000 0.770 68 L CB -0.378 41.640 42.059 -0.068 0.000 0.914 68 L HN 0.489 nan 8.230 nan 0.000 0.439 69 E N 0.796 120.997 120.200 0.001 0.000 2.077 69 E HA -0.211 4.140 4.350 0.001 0.000 0.193 69 E C 1.933 178.550 176.600 0.028 0.000 0.989 69 E CA 1.161 57.572 56.400 0.018 0.000 0.800 69 E CB 0.218 29.928 29.700 0.017 0.000 0.746 69 E HN 0.304 nan 8.360 nan 0.000 0.452 70 K N 0.017 120.432 120.400 0.024 0.000 2.217 70 K HA -0.006 4.315 4.320 0.001 0.000 0.202 70 K C 1.823 178.449 176.600 0.043 0.000 1.051 70 K CA 0.935 57.241 56.287 0.031 0.000 0.952 70 K CB -0.184 32.331 32.500 0.025 0.000 0.736 70 K HN 0.115 nan 8.250 nan 0.000 0.453 71 A N 1.159 124.003 122.820 0.041 0.000 2.218 71 A HA -0.020 4.301 4.320 0.001 0.000 0.209 71 A C -0.350 177.291 177.584 0.095 0.000 1.168 71 A CA 0.222 52.298 52.037 0.065 0.000 0.804 71 A CB -0.011 19.016 19.000 0.046 0.000 0.834 71 A HN 0.301 nan 8.150 nan 0.000 0.482 72 D N -0.938 119.508 120.400 0.076 0.000 2.746 72 D HA -0.135 4.506 4.640 0.001 0.000 0.236 72 D C 0.121 176.498 176.300 0.129 0.000 1.129 72 D CA 0.760 54.824 54.000 0.107 0.000 0.691 72 D CB -0.915 39.959 40.800 0.123 0.000 1.077 72 D HN 0.596 nan 8.370 nan 0.000 0.432 73 R N -0.030 120.470 120.500 0.001 0.000 2.668 73 R HA 0.111 4.452 4.340 0.001 0.000 0.435 73 R C 1.410 177.469 176.300 -0.401 0.000 1.059 73 R CA -0.674 55.269 56.100 -0.262 0.000 1.073 73 R CB 0.301 30.449 30.300 -0.252 0.000 1.401 73 R HN -0.021 nan 8.270 nan 0.000 0.590 74 L N 1.444 122.586 121.223 -0.135 0.000 2.265 74 L HA -0.106 4.235 4.340 0.001 0.000 0.215 74 L C 1.934 178.765 176.870 -0.065 0.000 1.117 74 L CA 1.509 56.303 54.840 -0.077 0.000 0.782 74 L CB -0.466 41.613 42.059 0.033 0.000 0.914 74 L HN 0.464 nan 8.230 nan 0.000 0.441 75 W N 0.585 121.885 121.300 -0.000 0.000 2.678 75 W HA 0.089 4.749 4.660 0.000 0.000 0.256 75 W C 0.983 177.495 176.519 -0.012 0.000 1.280 75 W CA -0.544 56.797 57.345 -0.007 0.000 1.345 75 W CB -1.466 27.989 29.460 -0.008 0.000 1.118 75 W HN 0.133 nan 8.180 nan 0.000 0.629 76 I N 2.469 122.674 120.570 -0.609 0.000 2.932 76 I HA 0.101 4.272 4.170 0.001 0.000 0.295 76 I C -1.500 174.513 176.117 -0.175 0.000 1.227 76 I CA -1.622 59.375 61.300 -0.506 0.000 1.429 76 I CB -0.388 37.224 38.000 -0.648 0.000 1.339 76 I HN -0.337 nan 8.210 nan 0.000 0.589 77 P HA 0.088 nan 4.420 nan 0.000 0.269 77 P C -0.712 176.492 177.300 -0.159 0.000 1.209 77 P CA -0.146 62.904 63.100 -0.084 0.000 0.776 77 P CB 1.545 33.210 31.700 -0.059 0.000 0.876 78 V N 2.455 122.286 119.914 -0.139 0.000 2.709 78 V HA 0.476 4.597 4.120 0.001 0.000 0.308 78 V C -1.202 174.797 176.094 -0.158 0.000 1.062 78 V CA -0.670 61.526 62.300 -0.173 0.000 0.901 78 V CB 1.838 33.594 31.823 -0.111 0.000 1.003 78 V HN 0.563 nan 8.190 nan 0.000 0.425 79 N N 5.054 123.616 118.700 -0.229 0.000 2.258 79 N HA 0.718 5.459 4.740 0.001 0.000 0.299 79 N C -1.309 174.240 175.510 0.065 0.000 1.047 79 N CA -0.831 52.173 53.050 -0.076 0.000 0.814 79 N CB 2.071 40.501 38.487 -0.095 0.000 1.413 79 N HN 0.645 nan 8.380 nan 0.000 0.478 80 R N 0.741 121.297 120.500 0.093 0.000 2.637 80 R HA 0.744 5.085 4.340 0.001 0.000 0.291 80 R C -1.066 175.242 176.300 0.013 0.000 0.963 80 R CA -0.891 55.242 56.100 0.055 0.000 0.901 80 R CB 2.125 32.435 30.300 0.016 0.000 1.160 80 R HN 0.414 nan 8.270 nan 0.000 0.457 81 S N 1.522 117.140 115.700 -0.136 0.000 2.546 81 S HA 0.197 4.668 4.470 0.001 0.000 0.272 81 S C 0.356 174.836 174.600 -0.200 0.000 1.140 81 S CA -0.926 57.079 58.200 -0.325 0.000 0.920 81 S CB 0.704 63.205 63.200 -1.164 0.000 1.083 81 S HN 0.844 nan 8.310 nan 0.000 0.476 82 W N 5.154 126.380 121.300 -0.124 0.000 2.465 82 W HA -0.030 4.632 4.660 0.002 0.000 0.268 82 W C 0.800 177.234 176.519 -0.140 0.000 1.242 82 W CA 0.425 57.705 57.345 -0.109 0.000 1.248 82 W CB -0.512 28.978 29.460 0.050 0.000 1.118 82 W HN 0.669 nan 8.180 nan 0.000 0.587 83 R N 0.919 120.853 120.500 -0.944 0.000 2.285 83 R HA 0.015 4.356 4.340 0.001 0.000 0.213 83 R C 2.031 178.068 176.300 -0.438 0.000 1.068 83 R CA 0.873 56.398 56.100 -0.959 0.000 1.004 83 R CB -0.256 29.453 30.300 -0.984 0.000 0.873 83 R HN 0.300 nan 8.270 nan 0.000 0.467 84 L N 0.315 121.343 121.223 -0.325 0.000 2.607 84 L HA 0.093 4.434 4.340 0.001 0.000 0.228 84 L C 0.050 176.930 176.870 0.017 0.000 1.123 84 L CA -0.370 54.398 54.840 -0.120 0.000 0.890 84 L CB -0.129 41.881 42.059 -0.082 0.000 1.103 84 L HN 0.044 nan 8.230 nan 0.000 0.468 85 N N 1.306 119.961 118.700 -0.074 0.000 2.305 85 N HA -0.065 4.676 4.740 0.001 0.000 0.232 85 N C 0.290 175.728 175.510 -0.119 0.000 1.274 85 N CA 0.221 53.142 53.050 -0.216 0.000 0.870 85 N CB 0.284 38.397 38.487 -0.623 0.000 1.105 85 N HN 0.022 nan 8.380 nan 0.000 0.436 86 E N 0.934 120.875 120.200 -0.432 0.000 2.404 86 E HA -0.043 4.308 4.350 0.001 0.000 0.261 86 E C -0.060 176.646 176.600 0.176 0.000 1.074 86 E CA -0.371 55.925 56.400 -0.175 0.000 0.917 86 E CB 0.544 30.047 29.700 -0.329 0.000 0.965 86 E HN 0.252 nan 8.360 nan 0.000 0.433 87 R N 3.540 124.104 120.500 0.107 0.000 2.504 87 R HA -0.117 4.224 4.340 0.001 0.000 0.291 87 R C -0.490 175.862 176.300 0.087 0.000 0.974 87 R CA 0.053 56.188 56.100 0.059 0.000 1.077 87 R CB -0.161 30.048 30.300 -0.152 0.000 0.926 87 R HN 0.659 nan 8.270 nan 0.000 0.407 88 H N 4.782 123.790 119.070 -0.103 0.000 2.929 88 H HA -0.085 4.471 4.556 0.001 0.000 0.317 88 H C -0.318 174.864 175.328 -0.243 0.000 1.031 88 H CA 0.454 56.295 56.048 -0.344 0.000 1.466 88 H CB 0.455 29.680 29.762 -0.894 0.000 1.482 88 H HN 0.565 nan 8.280 nan 0.000 0.561 89 Y N 4.104 124.364 120.300 -0.068 0.000 2.471 89 Y HA 0.073 4.624 4.550 0.001 0.000 0.286 89 Y C 1.778 177.620 175.900 -0.098 0.000 1.188 89 Y CA 0.699 58.734 58.100 -0.109 0.000 1.286 89 Y CB -0.122 38.261 38.460 -0.129 0.000 1.072 89 Y HN 1.077 nan 8.280 nan 0.000 0.517 90 G N 0.663 109.622 108.800 0.264 0.000 2.594 90 G HA2 -0.499 3.462 3.960 0.001 0.000 0.297 90 G HA3 -0.499 3.462 3.960 0.001 0.000 0.297 90 G C 0.909 175.858 174.900 0.082 0.000 1.273 90 G CA 0.679 45.855 45.100 0.126 0.000 0.974 90 G HN 0.365 nan 8.290 nan 0.000 0.552 91 D N -0.574 119.826 120.400 0.000 0.000 2.309 91 D HA 0.025 4.666 4.640 0.001 0.000 0.212 91 D C 2.427 178.744 176.300 0.028 0.000 0.968 91 D CA 0.857 54.876 54.000 0.031 0.000 0.882 91 D CB -0.136 40.669 40.800 0.008 0.000 0.918 91 D HN 0.228 nan 8.370 nan 0.000 0.503 92 L N 0.637 121.822 121.223 -0.064 0.000 2.610 92 L HA 0.111 4.452 4.340 0.001 0.000 0.232 92 L C 0.554 177.410 176.870 -0.023 0.000 1.149 92 L CA 0.804 55.570 54.840 -0.123 0.000 0.872 92 L CB -0.703 41.029 42.059 -0.545 0.000 0.992 92 L HN 0.090 nan 8.230 nan 0.000 0.447 93 Q N -0.302 119.535 119.800 0.062 0.000 2.286 93 Q HA 0.356 4.697 4.340 0.001 0.000 0.267 93 Q C 1.166 177.140 176.000 -0.044 0.000 1.028 93 Q CA 0.656 56.529 55.803 0.116 0.000 0.901 93 Q CB 0.356 29.190 28.738 0.161 0.000 1.183 93 Q HN 0.418 nan 8.270 nan 0.000 0.392 94 G N 2.881 111.544 108.800 -0.228 0.000 2.176 94 G HA2 -0.253 3.708 3.960 0.001 0.000 0.253 94 G HA3 -0.253 3.708 3.960 0.001 0.000 0.253 94 G C -0.078 174.430 174.900 -0.653 0.000 0.979 94 G CA -0.230 44.223 45.100 -1.078 0.000 0.641 94 G HN 0.467 nan 8.290 nan 0.000 0.530 95 K N 0.824 121.079 120.400 -0.243 0.000 2.138 95 K HA 0.348 4.669 4.320 0.001 0.000 0.263 95 K C -0.511 176.012 176.600 -0.128 0.000 0.965 95 K CA -0.816 55.418 56.287 -0.088 0.000 0.868 95 K CB 1.423 33.985 32.500 0.103 0.000 1.083 95 K HN 0.202 nan 8.250 nan 0.000 0.443 96 D N 2.372 122.690 120.400 -0.137 0.000 2.458 96 D HA -0.032 4.608 4.640 0.001 0.000 0.243 96 D C 0.390 176.606 176.300 -0.139 0.000 1.146 96 D CA 0.463 54.354 54.000 -0.182 0.000 0.877 96 D CB 0.922 41.645 40.800 -0.127 0.000 1.176 96 D HN 0.408 nan 8.370 nan 0.000 0.461 97 K N 2.731 122.935 120.400 -0.326 0.000 2.155 97 K HA -0.086 4.235 4.320 0.001 0.000 0.203 97 K C 1.789 178.388 176.600 -0.002 0.000 1.052 97 K CA 0.962 57.093 56.287 -0.260 0.000 0.948 97 K CB 0.075 32.273 32.500 -0.503 0.000 0.728 97 K HN 0.419 nan 8.250 nan 0.000 0.448 98 A N 1.859 124.627 122.820 -0.085 0.000 1.929 98 A HA -0.150 4.171 4.320 0.001 0.000 0.216 98 A C 1.841 179.386 177.584 -0.066 0.000 1.176 98 A CA 1.165 53.142 52.037 -0.100 0.000 0.628 98 A CB -0.218 18.726 19.000 -0.094 0.000 0.816 98 A HN 0.261 nan 8.150 nan 0.000 0.444 99 E N -0.749 119.437 120.200 -0.022 0.000 2.152 99 E HA -0.096 4.255 4.350 0.001 0.000 0.192 99 E C 1.860 178.510 176.600 0.082 0.000 0.983 99 E CA 1.387 57.790 56.400 0.004 0.000 0.818 99 E CB -0.259 29.441 29.700 -0.001 0.000 0.758 99 E HN 0.539 nan 8.360 nan 0.000 0.467 100 T N 1.614 116.298 114.554 0.217 0.000 2.821 100 T HA -0.105 4.246 4.350 0.001 0.000 0.267 100 T C 1.761 176.730 174.700 0.447 0.000 1.046 100 T CA 0.599 62.986 62.100 0.478 0.000 1.139 100 T CB -0.106 69.216 68.868 0.756 0.000 0.871 100 T HN 0.040 nan 8.240 nan 0.000 0.454 101 L N 1.010 122.274 121.223 0.069 0.000 2.201 101 L HA 0.107 4.448 4.340 0.001 0.000 0.212 101 L C 1.969 178.783 176.870 -0.093 0.000 1.105 101 L CA 1.733 56.388 54.840 -0.309 0.000 0.775 101 L CB -0.389 41.171 42.059 -0.833 0.000 0.913 101 L HN 0.045 nan 8.230 nan 0.000 0.440 102 K N -0.698 119.668 120.400 -0.056 0.000 2.243 102 K HA -0.116 4.205 4.320 0.001 0.000 0.201 102 K C 2.029 178.594 176.600 -0.059 0.000 1.051 102 K CA 0.904 57.157 56.287 -0.056 0.000 0.970 102 K CB 0.070 32.535 32.500 -0.059 0.000 0.755 102 K HN 0.283 nan 8.250 nan 0.000 0.465 103 K N 0.054 120.411 120.400 -0.071 0.000 2.137 103 K HA -0.026 4.295 4.320 0.001 0.000 0.202 103 K C 1.053 177.438 176.600 -0.358 0.000 1.052 103 K CA 1.095 57.230 56.287 -0.254 0.000 0.961 103 K CB 0.190 32.459 32.500 -0.383 0.000 0.741 103 K HN -0.017 nan 8.250 nan 0.000 0.452 104 F N 0.285 120.295 119.950 0.101 0.000 2.720 104 F HA 0.329 4.857 4.527 0.002 0.000 0.301 104 F C 0.824 176.656 175.800 0.053 0.000 1.103 104 F CA 0.391 58.452 58.000 0.101 0.000 1.291 104 F CB 1.021 40.128 39.000 0.178 0.000 1.086 104 F HN 0.215 nan 8.300 nan 0.000 0.592 105 G N 0.934 109.836 108.800 0.170 0.000 2.758 105 G HA2 -0.273 3.688 3.960 0.001 0.000 0.686 105 G HA3 -0.273 3.688 3.960 0.001 0.000 0.686 105 G C 0.497 175.468 174.900 0.118 0.000 1.389 105 G CA 0.002 45.156 45.100 0.090 0.000 0.845 105 G HN 0.306 nan 8.290 nan 0.000 0.572 106 E N -0.297 119.941 120.200 0.063 0.000 2.077 106 E HA -0.168 4.183 4.350 0.001 0.000 0.193 106 E C 2.076 178.759 176.600 0.139 0.000 0.989 106 E CA 1.727 58.182 56.400 0.093 0.000 0.800 106 E CB -0.058 29.669 29.700 0.046 0.000 0.746 106 E HN 0.658 nan 8.360 nan 0.000 0.452 107 E N 0.283 120.530 120.200 0.079 0.000 2.051 107 E HA -0.253 4.098 4.350 0.001 0.000 0.192 107 E C 2.032 178.628 176.600 -0.006 0.000 0.991 107 E CA 1.477 57.902 56.400 0.042 0.000 0.799 107 E CB 0.015 29.727 29.700 0.020 0.000 0.748 107 E HN -0.041 nan 8.360 nan 0.000 0.449 108 K N -0.012 120.366 120.400 -0.037 0.000 2.057 108 K HA -0.138 4.183 4.320 0.001 0.000 0.206 108 K C 1.822 178.220 176.600 -0.336 0.000 1.050 108 K CA 1.301 57.430 56.287 -0.264 0.000 0.935 108 K CB -0.573 31.806 32.500 -0.201 0.000 0.715 108 K HN 0.197 nan 8.250 nan 0.000 0.439 109 F N 1.334 121.205 119.950 -0.132 0.000 2.102 109 F HA -0.215 4.313 4.527 0.001 0.000 0.298 109 F C 1.536 177.353 175.800 0.028 0.000 1.105 109 F CA 1.734 59.743 58.000 0.016 0.000 1.239 109 F CB -0.309 38.778 39.000 0.144 0.000 0.991 109 F HN 0.131 nan 8.300 nan 0.000 0.474 110 N N -0.162 118.649 118.700 0.184 0.000 2.166 110 N HA -0.144 4.597 4.740 0.001 0.000 0.186 110 N C 1.844 177.339 175.510 -0.025 0.000 1.019 110 N CA 1.849 54.947 53.050 0.079 0.000 0.856 110 N CB -1.003 37.551 38.487 0.111 0.000 0.993 110 N HN 0.305 nan 8.380 nan 0.000 0.426 111 T N 0.686 115.189 114.554 -0.084 0.000 2.708 111 T HA -0.106 4.245 4.350 0.001 0.000 0.266 111 T C 1.485 176.150 174.700 -0.058 0.000 1.037 111 T CA 1.008 63.044 62.100 -0.108 0.000 1.146 111 T CB -0.297 68.450 68.868 -0.201 0.000 0.865 111 T HN 0.184 nan 8.240 nan 0.000 0.435 112 Y N 1.507 121.714 120.300 -0.155 0.000 2.181 112 Y HA 0.031 4.582 4.550 0.001 0.000 0.288 112 Y C 2.602 178.384 175.900 -0.198 0.000 1.146 112 Y CA 0.419 58.391 58.100 -0.214 0.000 1.164 112 Y CB -0.514 37.759 38.460 -0.312 0.000 0.982 112 Y HN 0.120 nan 8.280 nan 0.000 0.515 113 R N -0.613 119.850 120.500 -0.061 0.000 2.073 113 R HA 0.000 4.341 4.340 0.001 0.000 0.229 113 R C 1.243 177.529 176.300 -0.023 0.000 1.120 113 R CA 0.987 57.060 56.100 -0.045 0.000 0.967 113 R CB 0.106 30.332 30.300 -0.123 0.000 0.862 113 R HN 0.074 nan 8.270 nan 0.000 0.436 114 R N 0.337 120.831 120.500 -0.010 0.000 2.566 114 R HA 0.147 4.488 4.340 0.001 0.000 0.388 114 R C -0.093 176.231 176.300 0.040 0.000 0.989 114 R CA -0.003 56.110 56.100 0.021 0.000 1.164 114 R CB 1.116 31.442 30.300 0.044 0.000 1.459 114 R HN 0.118 nan 8.270 nan 0.000 0.553 115 S N -0.472 115.242 115.700 0.023 0.000 2.603 115 S HA 0.128 4.599 4.470 0.001 0.000 0.268 115 S C 0.991 175.643 174.600 0.086 0.000 1.317 115 S CA -0.567 57.663 58.200 0.050 0.000 1.012 115 S CB 0.824 64.036 63.200 0.020 0.000 0.926 115 S HN 0.186 nan 8.310 nan 0.000 0.539 116 F N 1.882 121.820 119.950 -0.020 0.000 2.163 116 F HA 0.022 4.550 4.527 0.002 0.000 0.297 116 F C 1.383 177.166 175.800 -0.027 0.000 1.094 116 F CA 1.784 59.770 58.000 -0.023 0.000 1.290 116 F CB -0.229 38.761 39.000 -0.017 0.000 1.017 116 F HN 0.770 nan 8.300 nan 0.000 0.483 117 D N -1.229 119.084 120.400 -0.146 0.000 2.500 117 D HA 0.151 4.792 4.640 0.001 0.000 0.217 117 D C -0.483 175.733 176.300 -0.139 0.000 1.159 117 D CA 0.220 54.069 54.000 -0.253 0.000 0.828 117 D CB -0.555 40.147 40.800 -0.164 0.000 1.039 117 D HN 0.028 nan 8.370 nan 0.000 0.512 118 V N 2.820 122.687 119.914 -0.078 0.000 2.333 118 V HA 0.432 4.553 4.120 0.001 0.000 0.274 118 V C -2.158 173.913 176.094 -0.038 0.000 1.028 118 V CA -1.363 60.915 62.300 -0.036 0.000 0.851 118 V CB 1.308 33.133 31.823 0.003 0.000 1.000 118 V HN 0.093 nan 8.190 nan 0.000 0.456 119 P HA 0.469 nan 4.420 nan 0.000 0.282 119 P C -2.846 174.367 177.300 -0.145 0.000 1.259 119 P CA -2.363 60.664 63.100 -0.122 0.000 0.826 119 P CB 1.016 32.619 31.700 -0.161 0.000 1.064 120 P HA 0.176 nan 4.420 nan 0.000 0.270 120 P C -2.282 174.734 177.300 -0.472 0.000 1.227 120 P CA -0.649 62.069 63.100 -0.637 0.000 0.788 120 P CB -1.255 30.197 31.700 -0.414 0.000 0.926 121 P HA 0.076 nan 4.420 nan 0.000 0.267 121 P C -2.253 174.936 177.300 -0.184 0.000 1.200 121 P CA -0.780 62.160 63.100 -0.267 0.000 0.772 121 P CB -0.806 30.767 31.700 -0.212 0.000 0.855 122 P HA 0.144 nan 4.420 nan 0.000 0.271 122 P C -0.187 177.074 177.300 -0.066 0.000 1.218 122 P CA 0.138 63.168 63.100 -0.118 0.000 0.780 122 P CB 0.781 32.412 31.700 -0.114 0.000 0.901 123 I N 1.528 122.072 120.570 -0.044 0.000 2.532 123 I HA 0.123 4.293 4.170 0.001 0.000 0.292 123 I C 0.462 176.576 176.117 -0.005 0.000 1.014 123 I CA -0.505 60.806 61.300 0.017 0.000 1.340 123 I CB 0.831 38.893 38.000 0.104 0.000 1.422 123 I HN 0.305 nan 8.210 nan 0.000 0.528 124 D N 5.125 125.533 120.400 0.013 0.000 2.390 124 D HA 0.149 4.790 4.640 0.001 0.000 0.249 124 D C 0.869 177.167 176.300 -0.003 0.000 1.144 124 D CA 0.141 54.141 54.000 -0.001 0.000 0.880 124 D CB 1.676 42.481 40.800 0.008 0.000 1.182 124 D HN 0.593 nan 8.370 nan 0.000 0.451 125 A N 2.955 125.763 122.820 -0.020 0.000 2.234 125 A HA -0.084 4.236 4.320 0.001 0.000 0.216 125 A C 1.448 179.025 177.584 -0.012 0.000 1.167 125 A CA 1.061 53.085 52.037 -0.022 0.000 0.698 125 A CB -0.124 18.854 19.000 -0.036 0.000 0.779 125 A HN 0.439 nan 8.150 nan 0.000 0.475 126 S N -0.753 114.941 115.700 -0.011 0.000 2.664 126 S HA 0.241 4.712 4.470 0.001 0.000 0.245 126 S C 0.385 174.970 174.600 -0.025 0.000 1.019 126 S CA -0.075 58.115 58.200 -0.017 0.000 0.996 126 S CB 0.143 63.332 63.200 -0.018 0.000 0.878 126 S HN 0.455 nan 8.310 nan 0.000 0.493 127 S N 3.016 118.707 115.700 -0.016 0.000 2.601 127 S HA 0.290 4.761 4.470 0.001 0.000 0.271 127 S C -1.182 173.348 174.600 -0.117 0.000 1.305 127 S CA -1.448 56.731 58.200 -0.035 0.000 1.022 127 S CB 0.758 63.980 63.200 0.037 0.000 0.940 127 S HN 0.153 nan 8.310 nan 0.000 0.525 128 P HA -0.027 nan 4.420 nan 0.000 0.220 128 P C 0.301 177.288 177.300 -0.521 0.000 1.148 128 P CA 1.149 63.962 63.100 -0.480 0.000 0.803 128 P CB -0.080 31.172 31.700 -0.747 0.000 0.782 129 F N -0.011 120.005 119.950 0.110 0.000 2.660 129 F HA 0.279 4.807 4.527 0.002 0.000 0.297 129 F C 1.248 177.107 175.800 0.098 0.000 1.132 129 F CA -0.519 57.562 58.000 0.136 0.000 1.372 129 F CB -0.557 38.557 39.000 0.189 0.000 1.003 129 F HN -0.167 nan 8.300 nan 0.000 0.524 130 S N 0.171 115.959 115.700 0.146 0.000 2.462 130 S HA 0.295 4.766 4.470 0.001 0.000 0.294 130 S C 0.778 175.461 174.600 0.137 0.000 1.144 130 S CA -0.477 57.804 58.200 0.135 0.000 1.088 130 S CB 1.036 64.282 63.200 0.077 0.000 1.009 130 S HN 0.220 nan 8.310 nan 0.000 0.484 131 Q N 2.441 122.351 119.800 0.183 0.000 2.322 131 Q HA 0.225 4.566 4.340 0.001 0.000 0.203 131 Q C 0.066 176.174 176.000 0.180 0.000 0.923 131 Q CA 0.259 56.204 55.803 0.238 0.000 0.949 131 Q CB -0.040 28.949 28.738 0.418 0.000 1.039 131 Q HN 0.533 nan 8.270 nan 0.000 0.496 132 K N 0.166 120.619 120.400 0.088 0.000 2.416 132 K HA 0.227 4.548 4.320 0.001 0.000 0.283 132 K C 0.592 177.219 176.600 0.045 0.000 1.037 132 K CA 0.840 57.146 56.287 0.033 0.000 0.995 132 K CB -0.041 32.450 32.500 -0.014 0.000 0.938 132 K HN 0.389 nan 8.250 nan 0.000 0.475 133 G N 3.215 112.042 108.800 0.045 0.000 2.159 133 G HA2 -0.208 3.753 3.960 0.001 0.000 0.256 133 G HA3 -0.208 3.753 3.960 0.001 0.000 0.256 133 G C -0.409 174.522 174.900 0.052 0.000 0.977 133 G CA 0.065 45.183 45.100 0.030 0.000 0.652 133 G HN 0.713 nan 8.290 nan 0.000 0.531 134 D N 0.287 120.765 120.400 0.130 0.000 2.425 134 D HA 0.285 4.926 4.640 0.001 0.000 0.247 134 D C 1.366 177.677 176.300 0.017 0.000 1.147 134 D CA -0.133 53.931 54.000 0.107 0.000 0.879 134 D CB 0.830 41.753 40.800 0.206 0.000 1.179 134 D HN 0.365 nan 8.370 nan 0.000 0.456 135 E N 2.350 122.514 120.200 -0.059 0.000 2.114 135 E HA -0.281 4.070 4.350 0.001 0.000 0.199 135 E C 1.559 178.048 176.600 -0.186 0.000 1.008 135 E CA 1.038 57.369 56.400 -0.115 0.000 0.810 135 E CB 0.162 29.805 29.700 -0.095 0.000 0.739 135 E HN 0.448 nan 8.360 nan 0.000 0.456 136 R N -0.721 119.598 120.500 -0.301 0.000 2.357 136 R HA -0.123 4.218 4.340 0.001 0.000 0.202 136 R C 0.397 176.380 176.300 -0.528 0.000 1.047 136 R CA 1.013 56.849 56.100 -0.439 0.000 1.034 136 R CB -0.108 29.842 30.300 -0.582 0.000 0.875 136 R HN 0.248 nan 8.270 nan 0.000 0.473 137 Y N 0.836 121.109 120.300 -0.045 0.000 2.588 137 Y HA 0.210 4.760 4.550 0.001 0.000 0.247 137 Y C 1.337 177.174 175.900 -0.104 0.000 1.157 137 Y CA -0.827 57.237 58.100 -0.060 0.000 1.215 137 Y CB 0.649 39.070 38.460 -0.064 0.000 1.245 137 Y HN 0.095 nan 8.280 nan 0.000 0.534 138 K N -0.763 119.578 120.400 -0.097 0.000 2.360 138 K HA -0.166 4.154 4.320 0.001 0.000 0.201 138 K C 0.180 176.580 176.600 -0.333 0.000 1.046 138 K CA 1.819 57.951 56.287 -0.258 0.000 0.940 138 K CB -0.403 31.851 32.500 -0.411 0.000 0.748 138 K HN 0.245 nan 8.250 nan 0.000 0.465 139 Y N 0.726 121.057 120.300 0.050 0.000 2.485 139 Y HA 0.276 4.827 4.550 0.001 0.000 0.260 139 Y C 0.098 176.040 175.900 0.069 0.000 1.173 139 Y CA -0.877 57.255 58.100 0.054 0.000 1.252 139 Y CB 0.712 39.206 38.460 0.057 0.000 1.123 139 Y HN -0.190 nan 8.280 nan 0.000 0.524 140 V N 0.715 120.716 119.914 0.146 0.000 2.539 140 V HA 0.085 4.206 4.120 0.001 0.000 0.292 140 V C 0.040 176.151 176.094 0.028 0.000 1.045 140 V CA -1.290 61.068 62.300 0.096 0.000 0.945 140 V CB 1.429 33.228 31.823 -0.040 0.000 0.993 140 V HN 0.045 nan 8.190 nan 0.000 0.464 141 D N 5.828 126.254 120.400 0.043 0.000 2.554 141 D HA 0.004 4.645 4.640 0.001 0.000 0.251 141 D C -1.477 174.791 176.300 -0.055 0.000 1.213 141 D CA -1.116 52.892 54.000 0.014 0.000 0.900 141 D CB 1.432 42.254 40.800 0.037 0.000 1.135 141 D HN 0.227 nan 8.370 nan 0.000 0.522 142 P HA -0.174 nan 4.420 nan 0.000 0.217 142 P C 0.983 178.214 177.300 -0.115 0.000 1.151 142 P CA 1.044 64.091 63.100 -0.087 0.000 0.849 142 P CB 0.151 31.817 31.700 -0.057 0.000 0.787 143 N N -0.750 117.901 118.700 -0.082 0.000 2.289 143 N HA -0.103 4.638 4.740 0.001 0.000 0.184 143 N C 1.672 177.121 175.510 -0.102 0.000 1.016 143 N CA 0.877 53.879 53.050 -0.081 0.000 0.872 143 N CB -0.600 37.860 38.487 -0.044 0.000 0.973 143 N HN 0.088 nan 8.380 nan 0.000 0.433 144 V N 1.224 121.072 119.914 -0.111 0.000 2.788 144 V HA 0.018 4.138 4.120 0.001 0.000 0.251 144 V C 0.445 176.389 176.094 -0.251 0.000 1.068 144 V CA 0.226 62.465 62.300 -0.102 0.000 1.090 144 V CB -0.144 31.690 31.823 0.018 0.000 0.710 144 V HN 0.043 nan 8.190 nan 0.000 0.467 145 L N 3.683 124.670 121.223 -0.394 0.000 2.628 145 L HA 0.183 4.523 4.340 0.001 0.000 0.274 145 L C -1.688 174.883 176.870 -0.498 0.000 1.209 145 L CA -1.080 53.430 54.840 -0.549 0.000 0.930 145 L CB -0.325 41.453 42.059 -0.468 0.000 1.183 145 L HN 0.254 nan 8.230 nan 0.000 0.492 146 P HA 0.133 nan 4.420 nan 0.000 0.274 146 P C -0.247 176.458 177.300 -0.991 0.000 1.231 146 P CA -0.279 62.404 63.100 -0.694 0.000 0.790 146 P CB 1.116 32.426 31.700 -0.649 0.000 0.951 147 E N -0.491 119.223 120.200 -0.810 0.000 2.526 147 E HA 0.147 4.498 4.350 0.001 0.000 0.208 147 E C 0.353 176.514 176.600 -0.733 0.000 0.997 147 E CA 0.243 56.192 56.400 -0.753 0.000 0.961 147 E CB 0.835 30.319 29.700 -0.361 0.000 1.030 147 E HN 0.514 nan 8.360 nan 0.000 0.483 148 T N 0.099 114.205 114.554 -0.746 0.000 2.886 148 T HA 0.234 4.585 4.350 0.001 0.000 0.341 148 T C -2.046 172.452 174.700 -0.338 0.000 1.839 148 T CA -0.565 61.302 62.100 -0.389 0.000 1.052 148 T CB 1.357 70.082 68.868 -0.239 0.000 1.715 148 T HN -0.016 nan 8.240 nan 0.000 0.504 149 E N 0.710 120.765 120.200 -0.242 0.000 2.390 149 E HA 0.585 4.935 4.350 0.001 0.000 0.280 149 E C -1.107 175.360 176.600 -0.222 0.000 0.992 149 E CA -0.989 55.283 56.400 -0.213 0.000 0.790 149 E CB 2.219 31.823 29.700 -0.159 0.000 1.248 149 E HN 0.764 nan 8.360 nan 0.000 0.447 150 S N 0.576 116.147 115.700 -0.216 0.000 2.747 150 S HA 0.353 4.823 4.470 0.001 0.000 0.300 150 S C 0.663 175.113 174.600 -0.250 0.000 1.121 150 S CA -0.760 57.296 58.200 -0.240 0.000 0.995 150 S CB 1.284 64.325 63.200 -0.264 0.000 1.113 150 S HN 0.527 nan 8.310 nan 0.000 0.547 151 L N 1.189 122.254 121.223 -0.262 0.000 2.083 151 L HA 0.122 4.463 4.340 0.001 0.000 0.209 151 L C 2.562 179.239 176.870 -0.322 0.000 1.083 151 L CA 2.326 57.051 54.840 -0.192 0.000 0.752 151 L CB -1.531 40.509 42.059 -0.031 0.000 0.899 151 L HN 0.929 nan 8.230 nan 0.000 0.433 152 A N -0.589 121.758 122.820 -0.788 0.000 1.892 152 A HA -0.217 4.103 4.320 0.001 0.000 0.218 152 A C 2.178 179.570 177.584 -0.319 0.000 1.188 152 A CA 2.098 53.618 52.037 -0.862 0.000 0.631 152 A CB -0.956 17.360 19.000 -1.140 0.000 0.822 152 A HN 0.422 nan 8.150 nan 0.000 0.447 153 L N -0.383 120.680 121.223 -0.268 0.000 2.046 153 L HA -0.120 4.221 4.340 0.001 0.000 0.208 153 L C 2.651 179.473 176.870 -0.080 0.000 1.077 153 L CA 1.466 56.218 54.840 -0.146 0.000 0.747 153 L CB -0.916 41.055 42.059 -0.147 0.000 0.896 153 L HN 0.218 nan 8.230 nan 0.000 0.432 154 V N -0.105 119.760 119.914 -0.081 0.000 2.252 154 V HA -0.339 3.782 4.120 0.001 0.000 0.249 154 V C 2.451 178.521 176.094 -0.040 0.000 1.056 154 V CA 2.086 64.370 62.300 -0.026 0.000 1.022 154 V CB -0.468 31.343 31.823 -0.020 0.000 0.641 154 V HN 0.354 nan 8.190 nan 0.000 0.445 155 I N 0.094 120.638 120.570 -0.043 0.000 2.264 155 I HA -0.243 3.928 4.170 0.001 0.000 0.248 155 I C 2.229 178.320 176.117 -0.043 0.000 1.111 155 I CA 1.557 62.837 61.300 -0.034 0.000 1.382 155 I CB -0.598 37.428 38.000 0.043 0.000 1.060 155 I HN 0.345 nan 8.210 nan 0.000 0.418 156 D N 1.142 121.523 120.400 -0.033 0.000 2.117 156 D HA -0.158 4.483 4.640 0.001 0.000 0.198 156 D C 2.193 178.478 176.300 -0.024 0.000 0.982 156 D CA 1.248 55.237 54.000 -0.019 0.000 0.828 156 D CB -0.158 40.634 40.800 -0.013 0.000 0.967 156 D HN 0.438 nan 8.370 nan 0.000 0.464 157 R N 0.365 120.845 120.500 -0.034 0.000 2.240 157 R HA 0.165 4.506 4.340 0.001 0.000 0.203 157 R C 2.061 178.227 176.300 -0.224 0.000 1.011 157 R CA 0.373 56.419 56.100 -0.090 0.000 1.007 157 R CB -0.863 29.431 30.300 -0.010 0.000 0.911 157 R HN 0.200 nan 8.270 nan 0.000 0.468 158 L N -0.133 120.995 121.223 -0.160 0.000 2.168 158 L HA 0.199 4.540 4.340 0.001 0.000 0.203 158 L C 1.824 178.654 176.870 -0.067 0.000 1.078 158 L CA 0.772 55.519 54.840 -0.155 0.000 0.780 158 L CB -0.058 41.924 42.059 -0.128 0.000 0.939 158 L HN 0.193 nan 8.230 nan 0.000 0.451 159 L N 0.346 121.520 121.223 -0.083 0.000 2.081 159 L HA -0.196 4.145 4.340 0.001 0.000 0.212 159 L C -0.357 176.534 176.870 0.034 0.000 1.080 159 L CA 1.527 56.331 54.840 -0.060 0.000 0.754 159 L CB -1.802 40.177 42.059 -0.134 0.000 0.893 159 L HN 0.283 nan 8.230 nan 0.000 0.433 160 P HA -0.223 nan 4.420 nan 0.000 0.216 160 P C 1.320 178.634 177.300 0.024 0.000 1.150 160 P CA 1.346 64.457 63.100 0.018 0.000 0.837 160 P CB -0.050 31.662 31.700 0.019 0.000 0.786 161 Y N -0.928 119.315 120.300 -0.095 0.000 2.200 161 Y HA -0.172 4.379 4.550 0.001 0.000 0.290 161 Y C 2.334 178.169 175.900 -0.108 0.000 1.137 161 Y CA 1.324 59.355 58.100 -0.116 0.000 1.163 161 Y CB -0.838 37.525 38.460 -0.162 0.000 0.988 161 Y HN 0.051 nan 8.280 nan 0.000 0.518 162 W N 1.194 122.412 121.300 -0.137 0.000 2.358 162 W HA -0.235 4.426 4.660 0.001 0.000 0.303 162 W C 1.659 178.033 176.519 -0.241 0.000 1.208 162 W CA 2.041 59.249 57.345 -0.229 0.000 1.274 162 W CB -0.362 28.968 29.460 -0.215 0.000 1.138 162 W HN 0.241 nan 8.180 nan 0.000 0.515 163 Q N 0.126 119.813 119.800 -0.189 0.000 2.050 163 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 163 Q C 1.729 177.550 176.000 -0.299 0.000 0.980 163 Q CA 2.193 57.845 55.803 -0.251 0.000 0.840 163 Q CB -0.188 28.513 28.738 -0.062 0.000 0.898 163 Q HN 0.161 nan 8.270 nan 0.000 0.424 164 D N -1.083 119.159 120.400 -0.262 0.000 2.269 164 D HA -0.031 4.610 4.640 0.001 0.000 0.220 164 D C 1.905 178.011 176.300 -0.324 0.000 0.962 164 D CA 0.691 54.546 54.000 -0.241 0.000 0.884 164 D CB 0.147 40.852 40.800 -0.160 0.000 1.023 164 D HN 0.014 nan 8.370 nan 0.000 0.484 165 V N 0.897 120.520 119.914 -0.485 0.000 2.341 165 V HA -0.015 4.106 4.120 0.001 0.000 0.240 165 V C 2.439 178.180 176.094 -0.588 0.000 1.035 165 V CA 0.721 62.679 62.300 -0.570 0.000 1.033 165 V CB -0.344 30.917 31.823 -0.936 0.000 0.678 165 V HN 0.086 nan 8.190 nan 0.000 0.464 166 I N 1.060 121.131 120.570 -0.832 0.000 2.315 166 I HA -0.195 3.976 4.170 0.001 0.000 0.248 166 I C 2.722 178.465 176.117 -0.624 0.000 1.117 166 I CA 1.438 62.259 61.300 -0.798 0.000 1.404 166 I CB -0.601 36.969 38.000 -0.716 0.000 1.071 166 I HN 0.284 nan 8.210 nan 0.000 0.419 167 A N 0.934 123.299 122.820 -0.758 0.000 1.940 167 A HA -0.286 4.034 4.320 0.001 0.000 0.219 167 A C 2.385 179.753 177.584 -0.361 0.000 1.176 167 A CA 2.067 53.708 52.037 -0.659 0.000 0.631 167 A CB -0.576 18.039 19.000 -0.642 0.000 0.814 167 A HN 0.378 nan 8.150 nan 0.000 0.446 168 K N -0.549 119.680 120.400 -0.285 0.000 2.032 168 K HA -0.231 4.090 4.320 0.001 0.000 0.209 168 K C 1.419 177.948 176.600 -0.117 0.000 1.048 168 K CA 1.892 58.078 56.287 -0.169 0.000 0.927 168 K CB -0.215 32.203 32.500 -0.137 0.000 0.712 168 K HN 0.400 nan 8.250 nan 0.000 0.441 169 D N 0.418 120.758 120.400 -0.099 0.000 2.117 169 D HA -0.132 4.509 4.640 0.001 0.000 0.198 169 D C 1.925 178.196 176.300 -0.048 0.000 0.982 169 D CA 0.724 54.706 54.000 -0.030 0.000 0.828 169 D CB -0.067 40.771 40.800 0.064 0.000 0.967 169 D HN 0.113 nan 8.370 nan 0.000 0.464 170 L N 0.586 121.744 121.223 -0.109 0.000 2.046 170 L HA -0.091 4.250 4.340 0.001 0.000 0.208 170 L C 2.428 179.255 176.870 -0.073 0.000 1.077 170 L CA 1.149 55.934 54.840 -0.092 0.000 0.747 170 L CB -1.166 40.795 42.059 -0.164 0.000 0.896 170 L HN 0.106 nan 8.230 nan 0.000 0.432 171 L N -1.439 119.721 121.223 -0.104 0.000 2.465 171 L HA -0.084 4.257 4.340 0.001 0.000 0.224 171 L C 1.837 178.680 176.870 -0.046 0.000 1.145 171 L CA 0.348 55.143 54.840 -0.075 0.000 0.834 171 L CB -0.316 41.684 42.059 -0.098 0.000 0.944 171 L HN 0.129 nan 8.230 nan 0.000 0.451 172 S N -0.340 115.336 115.700 -0.040 0.000 2.605 172 S HA 0.204 4.674 4.470 0.001 0.000 0.217 172 S C 1.473 176.072 174.600 -0.002 0.000 0.958 172 S CA 0.599 58.787 58.200 -0.020 0.000 0.919 172 S CB 0.421 63.610 63.200 -0.018 0.000 0.780 172 S HN 0.624 nan 8.310 nan 0.000 0.507 173 G N 1.859 110.659 108.800 -0.000 0.000 2.159 173 G HA2 -0.228 3.733 3.960 0.001 0.000 0.256 173 G HA3 -0.228 3.733 3.960 0.001 0.000 0.256 173 G C -0.132 174.787 174.900 0.031 0.000 0.977 173 G CA -0.155 44.955 45.100 0.017 0.000 0.652 173 G HN 0.343 nan 8.290 nan 0.000 0.531 174 K N 1.251 121.668 120.400 0.028 0.000 2.249 174 K HA 0.449 4.770 4.320 0.001 0.000 0.280 174 K C 0.309 176.939 176.600 0.050 0.000 1.033 174 K CA -0.127 56.185 56.287 0.042 0.000 0.946 174 K CB 0.975 33.498 32.500 0.038 0.000 1.005 174 K HN 0.113 nan 8.250 nan 0.000 0.469 175 T N 2.495 117.086 114.554 0.060 0.000 2.737 175 T HA 0.193 4.544 4.350 0.001 0.000 0.296 175 T C 0.229 174.968 174.700 0.066 0.000 0.922 175 T CA -0.439 61.700 62.100 0.065 0.000 1.079 175 T CB 0.413 69.326 68.868 0.074 0.000 0.892 175 T HN 0.122 nan 8.240 nan 0.000 0.514 176 V N 5.508 125.474 119.914 0.087 0.000 2.539 176 V HA 0.520 4.641 4.120 0.001 0.000 0.292 176 V C 0.118 176.286 176.094 0.122 0.000 1.045 176 V CA -0.861 61.519 62.300 0.132 0.000 0.945 176 V CB 1.615 33.547 31.823 0.182 0.000 0.993 176 V HN 0.858 nan 8.190 nan 0.000 0.464 177 M N 5.779 125.453 119.600 0.123 0.000 2.383 177 M HA 0.667 5.148 4.480 0.001 0.000 0.325 177 M C -1.696 174.693 176.300 0.148 0.000 1.092 177 M CA -0.365 54.991 55.300 0.094 0.000 0.961 177 M CB 1.573 34.193 32.600 0.034 0.000 1.672 177 M HN 0.538 nan 8.290 nan 0.000 0.438 178 I N 4.143 124.789 120.570 0.126 0.000 2.436 178 I HA 0.564 4.735 4.170 0.001 0.000 0.289 178 I C -0.542 175.619 176.117 0.073 0.000 1.010 178 I CA -0.842 60.541 61.300 0.140 0.000 1.098 178 I CB 2.056 40.135 38.000 0.132 0.000 1.266 178 I HN 0.840 nan 8.210 nan 0.000 0.434 179 A N 5.297 128.149 122.820 0.053 0.000 2.277 179 A HA 0.891 5.212 4.320 0.001 0.000 0.318 179 A C -0.123 177.436 177.584 -0.042 0.000 1.339 179 A CA -0.102 51.936 52.037 0.002 0.000 0.875 179 A CB 0.700 19.694 19.000 -0.010 0.000 1.158 179 A HN 0.890 nan 8.150 nan 0.000 0.514 180 A N 2.478 125.254 122.820 -0.072 0.000 4.069 180 A HA 0.896 5.217 4.320 0.001 0.000 0.188 180 A C -0.223 177.187 177.584 -0.289 0.000 0.718 180 A CA -0.449 51.496 52.037 -0.154 0.000 0.753 180 A CB 0.659 19.690 19.000 0.052 0.000 1.566 180 A HN 0.812 nan 8.150 nan 0.000 0.836 181 H N -1.842 117.293 119.070 0.108 0.000 2.864 181 H HA 0.437 4.994 4.556 0.002 0.000 0.354 181 H C 1.356 176.692 175.328 0.013 0.000 1.208 181 H CA -0.302 55.801 56.048 0.091 0.000 1.191 181 H CB 1.255 31.132 29.762 0.193 0.000 1.889 181 H HN 0.773 nan 8.280 nan 0.000 0.574 182 G N 0.394 109.271 108.800 0.128 0.000 2.491 182 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 182 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 182 G C 1.131 176.080 174.900 0.082 0.000 1.180 182 G CA 0.754 45.897 45.100 0.071 0.000 0.774 182 G HN 0.538 nan 8.290 nan 0.000 0.562 183 N N 0.844 119.599 118.700 0.091 0.000 2.250 183 N HA -0.092 4.649 4.740 0.001 0.000 0.181 183 N C 2.665 178.204 175.510 0.050 0.000 1.017 183 N CA 1.510 54.592 53.050 0.053 0.000 0.866 183 N CB -0.325 38.166 38.487 0.007 0.000 0.985 183 N HN 0.468 nan 8.380 nan 0.000 0.429 184 S N 1.081 116.828 115.700 0.078 0.000 2.402 184 S HA 0.035 4.506 4.470 0.001 0.000 0.229 184 S C 2.110 176.718 174.600 0.013 0.000 1.021 184 S CA 0.509 58.738 58.200 0.048 0.000 0.974 184 S CB -0.532 62.717 63.200 0.082 0.000 0.800 184 S HN 0.186 nan 8.310 nan 0.000 0.484 185 L N 0.511 121.754 121.223 0.034 0.000 2.131 185 L HA 0.127 4.468 4.340 0.001 0.000 0.206 185 L C 3.121 179.991 176.870 -0.000 0.000 1.087 185 L CA 0.772 55.614 54.840 0.004 0.000 0.767 185 L CB -0.401 41.675 42.059 0.029 0.000 0.917 185 L HN 0.251 nan 8.230 nan 0.000 0.441 186 R N 0.206 120.723 120.500 0.028 0.000 2.096 186 R HA -0.100 4.241 4.340 0.001 0.000 0.235 186 R C 2.352 178.661 176.300 0.017 0.000 1.127 186 R CA 1.314 57.435 56.100 0.036 0.000 0.968 186 R CB -0.629 29.703 30.300 0.054 0.000 0.861 186 R HN 0.408 nan 8.270 nan 0.000 0.440 187 G N 1.435 110.241 108.800 0.011 0.000 2.446 187 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 187 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 187 G C 1.332 176.193 174.900 -0.065 0.000 1.168 187 G CA 0.430 45.533 45.100 0.005 0.000 0.771 187 G HN 0.189 nan 8.290 nan 0.000 0.551 188 L N 0.790 121.927 121.223 -0.143 0.000 2.093 188 L HA 0.064 4.405 4.340 0.001 0.000 0.208 188 L C 2.878 179.567 176.870 -0.302 0.000 1.085 188 L CA 1.287 55.944 54.840 -0.305 0.000 0.755 188 L CB -0.410 41.419 42.059 -0.383 0.000 0.904 188 L HN 0.082 nan 8.230 nan 0.000 0.435 189 V N -0.136 119.665 119.914 -0.189 0.000 2.427 189 V HA -0.280 3.841 4.120 0.001 0.000 0.248 189 V C 2.624 178.665 176.094 -0.089 0.000 1.051 189 V CA 1.926 64.143 62.300 -0.138 0.000 1.048 189 V CB -0.779 31.061 31.823 0.029 0.000 0.666 189 V HN 0.508 nan 8.190 nan 0.000 0.456 190 K N -0.163 120.207 120.400 -0.050 0.000 2.044 190 K HA -0.306 4.015 4.320 0.001 0.000 0.210 190 K C 2.239 178.799 176.600 -0.067 0.000 1.049 190 K CA 2.357 58.619 56.287 -0.042 0.000 0.927 190 K CB -0.290 32.205 32.500 -0.009 0.000 0.713 190 K HN 0.664 nan 8.250 nan 0.000 0.443 191 H N 0.340 119.309 119.070 -0.169 0.000 2.293 191 H HA -0.060 4.497 4.556 0.001 0.000 0.300 191 H C 1.961 177.160 175.328 -0.216 0.000 1.082 191 H CA 2.115 58.046 56.048 -0.195 0.000 1.308 191 H CB -0.144 29.454 29.762 -0.274 0.000 1.375 191 H HN 0.136 nan 8.280 nan 0.000 0.495 192 L N -0.061 120.998 121.223 -0.274 0.000 2.131 192 L HA -0.106 4.235 4.340 0.001 0.000 0.210 192 L C 1.922 178.680 176.870 -0.187 0.000 1.092 192 L CA 1.628 56.281 54.840 -0.312 0.000 0.759 192 L CB -0.208 41.532 42.059 -0.532 0.000 0.903 192 L HN 0.419 nan 8.230 nan 0.000 0.435 193 E N -0.557 119.571 120.200 -0.120 0.000 2.472 193 E HA 0.113 4.464 4.350 0.001 0.000 0.196 193 E C 1.064 177.621 176.600 -0.072 0.000 1.033 193 E CA 0.406 56.781 56.400 -0.042 0.000 0.886 193 E CB 0.495 30.215 29.700 0.033 0.000 0.944 193 E HN 0.449 nan 8.360 nan 0.000 0.492 194 G N 2.289 111.015 108.800 -0.122 0.000 2.246 194 G HA2 -0.289 3.671 3.960 0.001 0.000 0.273 194 G HA3 -0.289 3.671 3.960 0.001 0.000 0.273 194 G C 0.140 174.984 174.900 -0.093 0.000 1.055 194 G CA -0.030 45.001 45.100 -0.116 0.000 0.851 194 G HN 0.217 nan 8.290 nan 0.000 0.500 195 I N 1.605 122.120 120.570 -0.091 0.000 2.588 195 I HA 0.247 4.418 4.170 0.001 0.000 0.283 195 I C 1.533 177.566 176.117 -0.140 0.000 1.119 195 I CA 0.268 61.516 61.300 -0.088 0.000 1.419 195 I CB 1.023 38.983 38.000 -0.065 0.000 1.394 195 I HN 0.462 nan 8.210 nan 0.000 0.562 196 S N 3.613 119.231 115.700 -0.136 0.000 2.584 196 S HA 0.041 4.512 4.470 0.001 0.000 0.270 196 S C 0.729 175.150 174.600 -0.299 0.000 1.346 196 S CA -0.636 57.454 58.200 -0.184 0.000 1.018 196 S CB 1.029 64.154 63.200 -0.125 0.000 0.899 196 S HN 0.577 nan 8.310 nan 0.000 0.542 197 D N 1.804 121.953 120.400 -0.419 0.000 2.149 197 D HA -0.065 4.576 4.640 0.001 0.000 0.198 197 D C 2.106 178.209 176.300 -0.328 0.000 0.990 197 D CA 1.861 55.442 54.000 -0.699 0.000 0.839 197 D CB -0.766 39.699 40.800 -0.558 0.000 0.948 197 D HN 0.705 nan 8.370 nan 0.000 0.460 198 A N 0.903 123.621 122.820 -0.171 0.000 1.872 198 A HA -0.131 4.190 4.320 0.001 0.000 0.214 198 A C 1.774 179.322 177.584 -0.059 0.000 1.187 198 A CA 1.369 53.361 52.037 -0.075 0.000 0.614 198 A CB -0.259 18.712 19.000 -0.049 0.000 0.826 198 A HN -0.009 nan 8.150 nan 0.000 0.442 199 D N -0.246 120.108 120.400 -0.077 0.000 2.178 199 D HA -0.109 4.532 4.640 0.001 0.000 0.202 199 D C 1.631 177.909 176.300 -0.036 0.000 0.974 199 D CA 0.838 54.809 54.000 -0.048 0.000 0.841 199 D CB -0.398 40.372 40.800 -0.050 0.000 0.953 199 D HN 0.349 nan 8.370 nan 0.000 0.478 200 I N 1.359 121.890 120.570 -0.065 0.000 2.315 200 I HA -0.258 3.913 4.170 0.001 0.000 0.251 200 I C 2.050 178.182 176.117 0.026 0.000 1.125 200 I CA 0.679 61.963 61.300 -0.026 0.000 1.392 200 I CB -0.447 37.520 38.000 -0.055 0.000 1.065 200 I HN -0.060 nan 8.210 nan 0.000 0.424 201 A N -0.087 122.753 122.820 0.034 0.000 1.958 201 A HA -0.255 4.065 4.320 0.001 0.000 0.221 201 A C 2.215 179.827 177.584 0.047 0.000 1.178 201 A CA 1.801 53.870 52.037 0.054 0.000 0.642 201 A CB -0.571 18.458 19.000 0.049 0.000 0.816 201 A HN 0.360 nan 8.150 nan 0.000 0.453 202 K N -1.091 119.330 120.400 0.035 0.000 2.418 202 K HA 0.132 4.453 4.320 0.001 0.000 0.195 202 K C 0.267 176.891 176.600 0.040 0.000 1.035 202 K CA -0.149 56.160 56.287 0.036 0.000 1.003 202 K CB -0.518 31.998 32.500 0.026 0.000 0.793 202 K HN 0.468 nan 8.250 nan 0.000 0.494 203 L N 2.112 123.360 121.223 0.043 0.000 2.410 203 L HA 0.098 4.439 4.340 0.001 0.000 0.273 203 L C -0.551 176.355 176.870 0.060 0.000 1.144 203 L CA 0.181 55.053 54.840 0.053 0.000 0.863 203 L CB 0.238 42.330 42.059 0.054 0.000 1.140 203 L HN -0.048 nan 8.230 nan 0.000 0.463 204 N N 4.406 123.143 118.700 0.061 0.000 2.346 204 N HA 0.475 5.216 4.740 0.001 0.000 0.289 204 N C -1.356 174.197 175.510 0.070 0.000 1.027 204 N CA -0.427 52.656 53.050 0.056 0.000 0.864 204 N CB 1.274 39.783 38.487 0.036 0.000 1.370 204 N HN 0.560 nan 8.380 nan 0.000 0.481 205 I N 4.092 124.710 120.570 0.079 0.000 2.312 205 I HA 0.342 4.513 4.170 0.001 0.000 0.290 205 I C -1.963 174.179 176.117 0.041 0.000 1.008 205 I CA -2.112 59.261 61.300 0.122 0.000 1.226 205 I CB 1.424 39.511 38.000 0.145 0.000 1.371 205 I HN 0.371 nan 8.210 nan 0.000 0.468 206 P HA 0.019 nan 4.420 nan 0.000 0.264 206 P C -0.055 177.222 177.300 -0.038 0.000 1.193 206 P CA -0.151 62.888 63.100 -0.100 0.000 0.763 206 P CB 0.206 31.740 31.700 -0.276 0.000 0.810 207 T N -0.467 114.063 114.554 -0.040 0.000 2.926 207 T HA 0.356 4.707 4.350 0.001 0.000 0.307 207 T C 1.275 175.965 174.700 -0.016 0.000 1.059 207 T CA 0.144 62.221 62.100 -0.039 0.000 1.122 207 T CB 0.032 68.873 68.868 -0.045 0.000 0.972 207 T HN 0.807 nan 8.240 nan 0.000 0.545 208 G N 1.847 110.647 108.800 0.000 0.000 2.212 208 G HA2 -0.218 3.743 3.960 0.001 0.000 0.267 208 G HA3 -0.218 3.743 3.960 0.001 0.000 0.267 208 G C 0.048 174.963 174.900 0.026 0.000 1.002 208 G CA 0.428 45.538 45.100 0.017 0.000 0.729 208 G HN 0.948 nan 8.290 nan 0.000 0.517 209 I N 0.538 121.136 120.570 0.047 0.000 2.439 209 I HA 0.266 4.437 4.170 0.001 0.000 0.283 209 I C -2.415 173.805 176.117 0.173 0.000 1.023 209 I CA -2.461 58.892 61.300 0.088 0.000 1.100 209 I CB 2.414 40.438 38.000 0.041 0.000 1.238 209 I HN -0.198 nan 8.210 nan 0.000 0.445 210 P HA 0.095 nan 4.420 nan 0.000 0.267 210 P C -0.711 176.607 177.300 0.030 0.000 1.209 210 P CA 0.047 63.185 63.100 0.065 0.000 0.763 210 P CB 0.556 32.269 31.700 0.022 0.000 0.816 211 L N 4.935 126.107 121.223 -0.085 0.000 2.272 211 L HA 0.359 4.699 4.340 0.001 0.000 0.289 211 L C -0.674 175.972 176.870 -0.373 0.000 1.032 211 L CA -0.828 53.758 54.840 -0.423 0.000 0.810 211 L CB 1.070 42.867 42.059 -0.437 0.000 1.205 211 L HN 0.062 nan 8.230 nan 0.000 0.422 212 V N 5.352 124.880 119.914 -0.643 0.000 2.427 212 V HA 0.375 4.496 4.120 0.001 0.000 0.286 212 V C -0.509 175.086 176.094 -0.832 0.000 1.034 212 V CA -0.343 61.551 62.300 -0.677 0.000 0.893 212 V CB 1.523 32.785 31.823 -0.935 0.000 0.982 212 V HN 0.439 nan 8.190 nan 0.000 0.452 213 F N 2.358 122.093 119.950 -0.358 0.000 2.449 213 F HA 0.456 4.984 4.527 0.002 0.000 0.342 213 F C 0.558 176.295 175.800 -0.106 0.000 1.127 213 F CA -0.511 57.359 58.000 -0.216 0.000 0.975 213 F CB 1.670 40.601 39.000 -0.115 0.000 1.146 213 F HN 0.455 nan 8.300 nan 0.000 0.444 214 E N 4.989 125.253 120.200 0.106 0.000 2.081 214 E HA 0.437 4.788 4.350 0.001 0.000 0.281 214 E C -0.873 175.818 176.600 0.152 0.000 0.986 214 E CA -0.340 56.139 56.400 0.131 0.000 0.796 214 E CB 1.147 30.937 29.700 0.151 0.000 1.085 214 E HN 0.487 nan 8.360 nan 0.000 0.398 215 L N 2.751 124.057 121.223 0.139 0.000 2.334 215 L HA 0.391 4.732 4.340 0.001 0.000 0.270 215 L C 0.303 177.224 176.870 0.085 0.000 1.018 215 L CA -1.077 53.837 54.840 0.123 0.000 0.811 215 L CB 1.029 43.168 42.059 0.133 0.000 1.271 215 L HN 0.549 nan 8.230 nan 0.000 0.443 216 D N -0.235 120.208 120.400 0.071 0.000 2.539 216 D HA 0.038 4.679 4.640 0.001 0.000 0.276 216 D C 0.803 177.125 176.300 0.037 0.000 1.206 216 D CA -0.527 53.502 54.000 0.049 0.000 1.081 216 D CB 0.336 41.161 40.800 0.042 0.000 1.142 216 D HN 0.581 nan 8.370 nan 0.000 0.595 217 E N -0.123 120.092 120.200 0.024 0.000 2.265 217 E HA -0.214 4.137 4.350 0.001 0.000 0.196 217 E C 0.203 176.808 176.600 0.008 0.000 0.996 217 E CA 0.863 57.269 56.400 0.010 0.000 0.832 217 E CB -0.593 29.110 29.700 0.005 0.000 0.756 217 E HN 0.403 nan 8.360 nan 0.000 0.491 218 N N 1.008 119.721 118.700 0.022 0.000 2.268 218 N HA 0.143 4.884 4.740 0.001 0.000 0.204 218 N C 0.283 175.826 175.510 0.055 0.000 1.124 218 N CA 0.088 53.155 53.050 0.028 0.000 0.838 218 N CB 0.412 38.914 38.487 0.025 0.000 0.994 218 N HN 0.169 nan 8.380 nan 0.000 0.489 219 L N -0.329 120.931 121.223 0.062 0.000 3.717 219 L HA -0.273 4.068 4.340 0.001 0.000 0.411 219 L C 0.225 177.178 176.870 0.138 0.000 1.233 219 L CA 0.651 55.564 54.840 0.122 0.000 0.917 219 L CB -1.564 40.598 42.059 0.171 0.000 1.902 219 L HN 0.237 nan 8.230 nan 0.000 0.894 220 K N 1.048 121.500 120.400 0.086 0.000 2.221 220 K HA 0.597 4.918 4.320 0.001 0.000 0.258 220 K C -2.451 174.198 176.600 0.083 0.000 0.944 220 K CA -2.016 54.308 56.287 0.062 0.000 0.823 220 K CB 1.936 34.456 32.500 0.033 0.000 1.113 220 K HN -0.300 nan 8.250 nan 0.000 0.431 221 P HA -0.091 nan 4.420 nan 0.000 0.258 221 P C -0.211 177.149 177.300 0.100 0.000 1.172 221 P CA 0.374 63.565 63.100 0.151 0.000 0.762 221 P CB 0.659 32.469 31.700 0.184 0.000 0.764 222 S N 3.276 119.035 115.700 0.099 0.000 2.528 222 S HA 0.048 4.519 4.470 0.001 0.000 0.219 222 S C 0.499 175.137 174.600 0.063 0.000 0.985 222 S CA 0.209 58.452 58.200 0.071 0.000 0.914 222 S CB -0.474 62.767 63.200 0.068 0.000 0.776 222 S HN 0.570 nan 8.310 nan 0.000 0.526 223 K N -0.739 119.706 120.400 0.075 0.000 2.642 223 K HA 0.489 4.810 4.320 0.001 0.000 0.290 223 K C -3.688 172.947 176.600 0.058 0.000 1.006 223 K CA -1.889 54.434 56.287 0.060 0.000 0.869 223 K CB -0.299 32.237 32.500 0.061 0.000 1.499 223 K HN -0.222 nan 8.250 nan 0.000 0.403 224 P HA -0.052 nan 4.420 nan 0.000 0.265 224 P C -0.425 176.834 177.300 -0.068 0.000 1.187 224 P CA 0.105 63.200 63.100 -0.009 0.000 0.766 224 P CB 0.567 32.270 31.700 0.004 0.000 0.820 225 S N 2.739 118.247 115.700 -0.321 0.000 2.580 225 S HA 0.349 4.820 4.470 0.001 0.000 0.266 225 S C -0.494 173.866 174.600 -0.399 0.000 1.354 225 S CA -0.093 57.636 58.200 -0.784 0.000 1.008 225 S CB -0.157 62.122 63.200 -1.535 0.000 0.898 225 S HN 0.487 nan 8.310 nan 0.000 0.555 226 Y N -2.390 117.609 120.300 -0.501 0.000 2.479 226 Y HA 0.681 5.232 4.550 0.003 0.000 0.338 226 Y C -1.478 174.232 175.900 -0.317 0.000 1.055 226 Y CA -1.764 56.156 58.100 -0.301 0.000 1.023 226 Y CB 0.229 38.593 38.460 -0.160 0.000 1.287 226 Y HN 0.587 nan 8.280 nan 0.000 0.447 227 Y N 2.626 122.948 120.300 0.037 0.000 2.307 227 Y HA 0.346 4.897 4.550 0.001 0.000 0.324 227 Y C 1.229 177.176 175.900 0.079 0.000 1.238 227 Y CA -0.665 57.435 58.100 0.001 0.000 1.280 227 Y CB 1.359 39.813 38.460 -0.010 0.000 1.248 227 Y HN 0.748 nan 8.280 nan 0.000 0.508 228 L N 0.870 122.221 121.223 0.212 0.000 2.376 228 L HA -0.042 4.299 4.340 0.001 0.000 0.219 228 L C 0.218 177.155 176.870 0.111 0.000 1.133 228 L CA 1.093 56.022 54.840 0.148 0.000 0.816 228 L CB 0.084 42.196 42.059 0.089 0.000 0.933 228 L HN 0.609 nan 8.230 nan 0.000 0.449 229 D N -0.954 119.516 120.400 0.117 0.000 2.378 229 D HA 0.189 4.830 4.640 0.001 0.000 0.265 229 D C -1.913 174.423 176.300 0.060 0.000 1.229 229 D CA -1.737 52.299 54.000 0.060 0.000 0.914 229 D CB 1.519 42.334 40.800 0.025 0.000 1.140 229 D HN -0.157 nan 8.370 nan 0.000 0.516 230 P HA -0.135 nan 4.420 nan 0.000 0.215 230 P C 1.182 178.490 177.300 0.014 0.000 1.157 230 P CA 1.060 64.207 63.100 0.078 0.000 0.868 230 P CB 0.481 32.221 31.700 0.067 0.000 0.788 231 E N -0.140 120.062 120.200 0.003 0.000 2.110 231 E HA -0.127 4.224 4.350 0.001 0.000 0.193 231 E C 1.937 178.516 176.600 -0.035 0.000 0.988 231 E CA 1.541 57.933 56.400 -0.013 0.000 0.804 231 E CB -1.166 28.529 29.700 -0.008 0.000 0.745 231 E HN 0.242 nan 8.360 nan 0.000 0.458 232 A N 0.953 123.746 122.820 -0.044 0.000 2.169 232 A HA 0.311 4.632 4.320 0.001 0.000 0.212 232 A C 2.246 179.748 177.584 -0.136 0.000 1.153 232 A CA 0.975 52.971 52.037 -0.068 0.000 0.756 232 A CB -0.109 18.861 19.000 -0.049 0.000 0.813 232 A HN 0.236 nan 8.150 nan 0.000 0.471 233 A N -0.359 122.346 122.820 -0.192 0.000 1.975 233 A HA 0.585 4.906 4.320 0.001 0.000 0.215 233 A C 1.486 178.911 177.584 -0.264 0.000 1.170 233 A CA 1.062 52.855 52.037 -0.408 0.000 0.656 233 A CB -0.449 18.162 19.000 -0.648 0.000 0.821 233 A HN 0.813 nan 8.150 nan 0.000 0.449 234 A N 0.000 122.741 122.820 -0.131 0.000 2.254 234 A HA 0.000 4.321 4.320 0.001 0.000 0.244 234 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 234 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486