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_A 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 1.133 121.578 120.400 0.075 0.000 2.471 2 K HA 0.724 5.040 4.320 -0.008 0.000 0.252 2 K C -1.751 174.903 176.600 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 34.170 32.500 0.071 0.000 1.161 2 K HN 0.457 nan 8.250 nan 0.000 0.425 3 L N 4.630 125.922 121.223 0.115 0.000 2.365 3 L HA 0.557 4.892 4.340 -0.008 0.000 0.273 3 L C -1.674 175.258 176.870 0.102 0.000 1.000 3 L CA -0.560 54.360 54.840 0.134 0.000 0.819 3 L CB 2.061 44.230 42.059 0.183 0.000 1.284 3 L HN 0.398 nan 8.230 nan 0.000 0.418 4 V N 5.749 125.708 119.914 0.075 0.000 2.487 4 V HA 0.518 4.634 4.120 -0.008 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 0.624 nan 8.190 nan 0.000 0.427 5 L N 4.756 126.006 121.223 0.045 0.000 2.329 5 L HA 0.809 5.144 4.340 -0.008 0.000 0.279 5 L C -0.822 176.071 176.870 0.039 0.000 1.014 5 L CA -0.853 54.018 54.840 0.051 0.000 0.814 5 L CB 2.100 44.202 42.059 0.072 0.000 1.257 5 L HN 0.384 nan 8.230 nan 0.000 0.424 6 V N 2.835 122.769 119.914 0.035 0.000 2.569 6 V HA 0.401 4.517 4.120 -0.008 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 2.053 33.890 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 4.774 4.340 -0.008 0.000 0.318 7 R C 0.075 176.306 176.300 -0.114 0.000 1.031 7 R CA -0.573 55.474 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 1.407 120.446 119.070 -0.052 0.000 2.757 8 H HA 0.321 4.872 4.556 -0.008 0.000 0.370 8 H C 0.514 175.846 175.328 0.006 0.000 1.172 8 H CA -0.114 55.912 56.048 -0.037 0.000 1.426 8 H CB 0.530 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 0.552 109.426 108.800 0.125 0.000 2.563 9 G HA2 0.188 4.144 3.960 -0.008 0.000 0.283 9 G HA3 0.188 4.144 3.960 -0.008 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 -0.370 119.504 119.800 0.123 0.000 2.326 10 Q HA 0.188 4.524 4.340 -0.008 0.000 0.314 10 Q C 0.854 176.946 176.000 0.152 0.000 1.091 10 Q CA 0.359 56.248 55.803 0.143 0.000 0.974 10 Q CB 0.445 29.241 28.738 0.097 0.000 1.220 10 Q HN 0.587 nan 8.270 nan 0.000 0.398 11 S N 1.118 116.917 115.700 0.166 0.000 2.707 11 S HA 0.138 4.604 4.470 -0.008 0.000 0.276 11 S C 0.652 175.328 174.600 0.128 0.000 1.179 11 S CA -0.717 57.548 58.200 0.109 0.000 0.992 11 S CB 1.211 64.457 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 4.250 4.350 -0.008 0.000 0.196 12 E C 0.890 177.690 176.600 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 4.677 4.660 -0.005 0.000 0.270 13 W C 2.018 178.522 176.519 -0.026 0.000 1.255 13 W CA -0.036 57.298 57.345 -0.018 0.000 1.314 13 W CB -0.751 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 4.561 4.740 -0.008 0.000 0.185 14 N C 1.215 176.764 175.510 0.065 0.000 1.016 14 N CA 1.579 54.705 53.050 0.127 0.000 0.863 14 N CB 0.038 38.604 38.487 0.133 0.000 0.983 14 N HN 0.344 nan 8.380 nan 0.000 0.429 15 E N 0.302 120.547 120.200 0.076 0.000 2.076 15 E HA -0.062 4.284 4.350 -0.008 0.000 0.190 15 E C 1.465 178.063 176.600 -0.003 0.000 0.979 15 E CA 0.681 57.103 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 0.790 121.182 120.400 -0.012 0.000 2.555 16 K HA -0.005 4.311 4.320 -0.008 0.000 0.193 16 K C 0.116 176.617 176.600 -0.164 0.000 1.032 16 K CA 0.076 56.304 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 0.920 119.539 118.700 -0.135 0.000 2.758 17 N HA -0.175 4.560 4.740 -0.008 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 37.652 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 4.859 4.340 -0.008 0.000 0.276 18 L C 0.113 176.862 176.870 -0.201 0.000 1.006 18 L CA -0.835 53.749 54.840 -0.427 0.000 0.817 18 L CB 0.962 42.518 42.059 -0.839 0.000 1.272 18 L HN -0.093 nan 8.230 nan 0.000 0.421 19 F N 1.042 120.908 119.950 -0.139 0.000 2.504 19 F HA 0.116 4.638 4.527 -0.008 0.000 0.369 19 F C 1.505 177.393 175.800 0.146 0.000 1.082 19 F CA 0.107 58.010 58.000 -0.162 0.000 1.216 19 F CB 0.931 39.549 39.000 -0.637 0.000 1.108 19 F HN 0.520 nan 8.300 nan 0.000 0.554 20 T N 1.335 116.161 114.554 0.454 0.000 2.818 20 T HA 0.300 4.645 4.350 -0.008 0.000 0.246 20 T C 1.628 176.497 174.700 0.282 0.000 1.036 20 T CA 0.690 63.018 62.100 0.380 0.000 1.160 20 T CB -0.776 68.233 68.868 0.236 0.000 0.869 20 T HN 0.931 nan 8.240 nan 0.000 0.419 21 G N 0.881 109.891 108.800 0.351 0.000 2.565 21 G HA2 -0.263 3.693 3.960 -0.008 0.000 0.295 21 G HA3 -0.263 3.693 3.960 -0.008 0.000 0.295 21 G C 0.316 175.351 174.900 0.226 0.000 1.165 21 G CA 0.402 45.663 45.100 0.268 0.000 0.977 21 G HN 0.456 nan 8.290 nan 0.000 0.546 22 W N 1.168 122.347 121.300 -0.202 0.000 3.290 22 W HA 0.533 5.188 4.660 -0.008 0.000 0.287 22 W C 1.158 177.615 176.519 -0.103 0.000 1.288 22 W CA -0.131 57.121 57.345 -0.155 0.000 1.725 22 W CB -0.524 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 3.998 4.120 -0.008 0.000 0.292 23 V C 0.494 176.483 176.094 -0.175 0.000 1.028 23 V CA 0.011 62.275 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 4.763 4.640 -0.008 0.000 0.228 24 D C -0.028 176.132 176.300 -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 3.166 122.870 119.914 -0.351 0.000 2.649 25 V HA 0.107 4.223 4.120 -0.008 0.000 0.292 25 V C 0.820 176.776 176.094 -0.230 0.000 1.055 25 V CA -0.609 61.436 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 0.365 nan 8.190 nan 0.000 0.480 26 K N 3.983 124.289 120.400 -0.158 0.000 2.237 26 K HA 0.476 4.791 4.320 -0.008 0.000 0.270 26 K C -0.447 176.119 176.600 -0.056 0.000 1.015 26 K CA -0.789 55.445 56.287 -0.090 0.000 0.949 26 K CB 0.806 33.275 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 4.328 4.340 -0.008 0.000 0.275 27 L C 0.067 176.947 176.870 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 -0.012 0.000 1.114 27 L HN 0.993 nan 8.230 nan 0.000 0.485 28 S N 3.136 118.861 115.700 0.041 0.000 2.681 28 S HA 0.566 5.032 4.470 -0.008 0.000 0.270 28 S C 1.219 175.841 174.600 0.036 0.000 1.209 28 S CA -0.272 57.955 58.200 0.045 0.000 0.988 28 S CB 1.042 64.277 63.200 0.059 0.000 1.006 28 S HN 0.853 nan 8.310 nan 0.000 0.558 29 A N 0.926 123.765 122.820 0.033 0.000 1.948 29 A HA -0.153 4.163 4.320 -0.008 0.000 0.220 29 A C 2.145 179.746 177.584 0.028 0.000 1.177 29 A CA 1.957 54.011 52.037 0.027 0.000 0.636 29 A CB -0.949 18.066 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 4.255 4.320 -0.008 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 32.089 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 3.693 3.960 -0.008 0.000 0.216 31 G HA3 -0.263 3.693 3.960 -0.008 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 -0.128 119.692 119.800 0.033 0.000 2.135 32 Q HA -0.156 4.179 4.340 -0.008 0.000 0.204 32 Q C 2.744 178.758 176.000 0.023 0.000 0.981 32 Q CA 1.522 57.339 55.803 0.023 0.000 0.856 32 Q CB -0.173 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 0.482 120.296 119.800 0.023 0.000 2.079 33 Q HA -0.169 4.166 4.340 -0.008 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 0.019 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 0.790 121.005 120.200 0.024 0.000 2.106 34 E HA -0.161 4.184 4.350 -0.008 0.000 0.192 34 E C 2.040 178.655 176.600 0.024 0.000 0.984 34 E CA 0.801 57.215 56.400 0.023 0.000 0.806 34 E CB -0.151 29.565 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 4.143 4.320 -0.008 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 -0.551 122.280 122.820 0.018 0.000 1.933 36 A HA -0.126 4.190 4.320 -0.008 0.000 0.218 36 A C 2.179 179.773 177.584 0.017 0.000 1.175 36 A CA 2.089 54.137 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 0.167 120.678 120.500 0.017 0.000 2.115 37 R HA 0.121 4.457 4.340 -0.008 0.000 0.226 37 R C 2.053 178.364 176.300 0.018 0.000 1.100 37 R CA 1.647 57.758 56.100 0.017 0.000 0.980 37 R CB -0.879 29.430 30.300 0.015 0.000 0.875 37 R HN 0.354 nan 8.270 nan 0.000 0.445 38 A N -0.190 122.641 122.820 0.019 0.000 1.877 38 A HA -0.024 4.291 4.320 -0.008 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 -1.478 17.535 19.000 0.023 0.000 0.822 38 A HN 0.501 nan 8.150 nan 0.000 0.443 39 G N -0.482 108.326 108.800 0.014 0.000 2.446 39 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.217 39 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.217 39 G C 1.406 176.316 174.900 0.016 0.000 1.168 39 G CA 1.070 46.177 45.100 0.013 0.000 0.771 39 G HN 0.660 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 4.304 4.350 -0.008 0.000 0.195 40 E C 2.524 179.134 176.600 0.017 0.000 0.992 40 E CA 0.451 56.864 56.400 0.022 0.000 0.804 40 E CB -0.162 29.550 29.700 0.021 0.000 0.741 40 E HN 0.390 nan 8.360 nan 0.000 0.458 41 L N 0.524 121.755 121.223 0.014 0.000 2.093 41 L HA -0.172 4.164 4.340 -0.008 0.000 0.208 41 L C 2.359 179.225 176.870 -0.006 0.000 1.085 41 L CA 0.714 55.561 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 4.048 4.340 -0.008 0.000 0.210 42 L C 2.731 179.548 176.870 -0.088 0.000 1.073 42 L CA 1.524 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 0.209 120.597 120.400 -0.020 0.000 2.001 43 K HA -0.226 4.090 4.320 -0.008 0.000 0.208 43 K C 2.058 178.662 176.600 0.007 0.000 1.048 43 K CA 1.509 57.810 56.287 0.025 0.000 0.932 43 K CB -0.030 32.513 32.500 0.072 0.000 0.715 43 K HN 0.234 nan 8.250 nan 0.000 0.437 44 E N 0.474 120.679 120.200 0.008 0.000 2.085 44 E HA -0.211 4.135 4.350 -0.008 0.000 0.194 44 E C 1.241 177.836 176.600 -0.009 0.000 0.994 44 E CA 1.484 57.890 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 0.354 120.733 120.400 -0.036 0.000 2.444 45 K HA 0.077 4.393 4.320 -0.008 0.000 0.193 45 K C -0.228 176.302 176.600 -0.118 0.000 1.024 45 K CA 0.204 56.463 56.287 -0.046 0.000 1.077 45 K CB 0.256 32.750 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 4.178 4.320 -0.008 0.000 0.268 46 K C -0.985 175.109 176.600 -0.843 0.000 1.078 46 K CA 0.321 56.286 56.287 -0.538 0.000 0.775 46 K CB -2.238 30.184 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 -0.674 0.000 2.311 47 V HA 0.244 4.360 4.120 -0.008 0.000 0.275 47 V C -0.401 175.414 176.094 -0.465 0.000 1.022 47 V CA -0.430 61.615 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 5.022 4.550 -0.007 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 0.729 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 0.099 177.363 177.300 -0.059 0.000 1.216 49 P CA 0.145 63.246 63.100 0.001 0.000 0.771 49 P CB 1.173 32.848 31.700 -0.042 0.000 0.864 50 D N 0.929 121.308 120.400 -0.034 0.000 2.355 50 D HA 0.072 4.707 4.640 -0.008 0.000 0.206 50 D C 0.352 176.580 176.300 -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 0.649 120.506 119.914 -0.096 0.000 3.087 51 V HA 0.493 4.609 4.120 -0.008 0.000 0.306 51 V C -2.054 173.960 176.094 -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 5.175 126.260 121.223 -0.230 0.000 2.362 52 L HA 0.765 5.100 4.340 -0.008 0.000 0.271 52 L C -1.878 174.811 176.870 -0.302 0.000 1.002 52 L CA -0.149 54.595 54.840 -0.160 0.000 0.818 52 L CB 2.023 44.004 42.059 -0.130 0.000 1.298 52 L HN 0.682 nan 8.230 nan 0.000 0.420 53 Y N 2.244 122.567 120.300 0.037 0.000 2.391 53 Y HA 0.710 5.255 4.550 -0.008 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 -1.724 112.917 114.554 0.145 0.000 2.831 54 T HA 0.726 5.071 4.350 -0.008 0.000 0.287 54 T C 0.029 174.751 174.700 0.037 0.000 1.070 54 T CA -0.755 61.381 62.100 0.061 0.000 1.010 54 T CB 1.266 70.138 68.868 0.006 0.000 1.264 54 T HN 0.571 nan 8.240 nan 0.000 0.532 55 S N 0.007 115.723 115.700 0.027 0.000 2.646 55 S HA 0.448 4.913 4.470 -0.008 0.000 0.273 55 S C 0.592 175.193 174.600 0.001 0.000 1.168 55 S CA -0.958 57.259 58.200 0.029 0.000 1.013 55 S CB 0.363 63.682 63.200 0.199 0.000 1.098 55 S HN 0.704 nan 8.310 nan 0.000 0.544 56 K N 0.014 120.399 120.400 -0.026 0.000 2.410 56 K HA 0.328 4.643 4.320 -0.008 0.000 0.200 56 K C -0.510 176.038 176.600 -0.088 0.000 1.023 56 K CA 0.052 56.299 56.287 -0.067 0.000 1.149 56 K CB -0.434 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 0.866 122.072 121.223 -0.029 0.000 2.264 57 L HA 0.146 4.481 4.340 -0.008 0.000 0.289 57 L C 1.446 178.289 176.870 -0.045 0.000 1.044 57 L CA -0.331 54.491 54.840 -0.030 0.000 0.807 57 L CB 1.643 43.720 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 -0.258 4.208 4.470 -0.008 0.000 0.229 58 S C 1.950 176.480 174.600 -0.118 0.000 1.043 58 S CA 2.098 60.243 58.200 -0.091 0.000 1.038 58 S CB -0.315 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 1.704 122.101 120.500 -0.172 0.000 2.105 59 R HA -0.021 4.314 4.340 -0.008 0.000 0.239 59 R C 2.228 178.341 176.300 -0.311 0.000 1.135 59 R CA 1.484 57.419 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 0.068 4.384 4.320 -0.008 0.000 0.214 60 A C 2.267 179.786 177.584 -0.108 0.000 1.183 60 A CA 0.858 52.754 52.037 -0.235 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 3.858 4.170 -0.008 0.000 0.242 61 I C 2.803 178.890 176.117 -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 0.377 120.143 119.800 -0.057 0.000 2.167 62 Q HA -0.173 4.162 4.340 -0.008 0.000 0.202 62 Q C 2.099 178.083 176.000 -0.026 0.000 0.970 62 Q CA 1.812 57.592 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 0.412 114.950 114.554 -0.026 0.000 2.788 63 T HA -0.114 4.231 4.350 -0.008 0.000 0.268 63 T C 1.682 176.379 174.700 -0.006 0.000 1.044 63 T CA 1.120 63.220 62.100 -0.000 0.000 1.139 63 T CB -0.241 68.645 68.868 0.030 0.000 0.867 63 T HN 0.449 nan 8.240 nan 0.000 0.454 64 A N 2.175 124.983 122.820 -0.019 0.000 1.855 64 A HA -0.130 4.185 4.320 -0.008 0.000 0.215 64 A C 2.126 179.694 177.584 -0.026 0.000 1.191 64 A CA 1.780 53.803 52.037 -0.023 0.000 0.613 64 A CB -0.893 18.088 19.000 -0.031 0.000 0.829 64 A HN 0.618 nan 8.150 nan 0.000 0.442 65 N N -0.215 118.470 118.700 -0.026 0.000 2.094 65 N HA -0.164 4.572 4.740 -0.008 0.000 0.191 65 N C 1.657 177.159 175.510 -0.012 0.000 1.023 65 N CA 1.642 54.679 53.050 -0.022 0.000 0.857 65 N CB -0.360 38.115 38.487 -0.019 0.000 1.013 65 N HN 0.518 nan 8.380 nan 0.000 0.426 66 I N 0.939 121.504 120.570 -0.007 0.000 2.233 66 I HA -0.178 3.987 4.170 -0.008 0.000 0.243 66 I C 2.512 178.631 176.117 0.003 0.000 1.093 66 I CA 0.660 61.960 61.300 0.001 0.000 1.380 66 I CB -0.296 37.707 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 4.184 4.320 -0.008 0.000 0.217 67 A C 2.289 179.871 177.584 -0.003 0.000 1.181 67 A CA 1.357 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 -0.730 120.483 121.223 -0.017 0.000 2.156 68 L HA -0.128 4.208 4.340 -0.008 0.000 0.208 68 L C 2.698 179.562 176.870 -0.011 0.000 1.095 68 L CA 1.252 56.073 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 0.488 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 4.135 4.350 -0.008 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 0.016 120.430 120.400 0.024 0.000 2.217 70 K HA -0.005 4.310 4.320 -0.008 0.000 0.202 70 K C 1.823 178.449 176.600 0.043 0.000 1.051 70 K CA 0.934 57.240 56.287 0.031 0.000 0.952 70 K CB -0.183 32.332 32.500 0.025 0.000 0.736 70 K HN 0.115 nan 8.250 nan 0.000 0.453 71 A N 1.158 124.002 122.820 0.041 0.000 2.218 71 A HA -0.020 4.296 4.320 -0.008 0.000 0.209 71 A C -0.349 177.291 177.584 0.095 0.000 1.168 71 A CA 0.223 52.299 52.037 0.065 0.000 0.804 71 A CB -0.010 19.017 19.000 0.046 0.000 0.834 71 A HN 0.301 nan 8.150 nan 0.000 0.482 72 D N -0.940 119.506 120.400 0.076 0.000 2.746 72 D HA -0.135 4.500 4.640 -0.008 0.000 0.236 72 D C 0.119 176.497 176.300 0.129 0.000 1.129 72 D CA 0.759 54.823 54.000 0.107 0.000 0.691 72 D CB -0.916 39.958 40.800 0.123 0.000 1.077 72 D HN 0.596 nan 8.370 nan 0.000 0.432 73 R N -0.029 120.472 120.500 0.001 0.000 2.668 73 R HA 0.111 4.446 4.340 -0.008 0.000 0.435 73 R C 1.409 177.469 176.300 -0.401 0.000 1.059 73 R CA -0.673 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 1.443 122.585 121.223 -0.135 0.000 2.265 74 L HA -0.105 4.230 4.340 -0.008 0.000 0.215 74 L C 1.933 178.765 176.870 -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 0.465 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 4.745 4.660 -0.007 0.000 0.256 75 W C 0.983 177.495 176.519 -0.012 0.000 1.280 75 W CA -0.544 56.796 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 2.470 122.674 120.570 -0.610 0.000 2.932 76 I HA 0.100 4.266 4.170 -0.008 0.000 0.295 76 I C -1.500 174.513 176.117 -0.175 0.000 1.227 76 I CA -1.621 59.376 61.300 -0.506 0.000 1.429 76 I CB -0.388 37.223 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 -0.712 176.493 177.300 -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 2.455 122.285 119.914 -0.139 0.000 2.709 78 V HA 0.476 4.592 4.120 -0.008 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 1.839 33.596 31.823 -0.111 0.000 1.003 78 V HN 0.563 nan 8.190 nan 0.000 0.425 79 N N 5.050 123.613 118.700 -0.229 0.000 2.258 79 N HA 0.718 5.453 4.740 -0.008 0.000 0.299 79 N C -1.309 174.240 175.510 0.065 0.000 1.047 79 N CA -0.832 52.173 53.050 -0.076 0.000 0.814 79 N CB 2.072 40.502 38.487 -0.095 0.000 1.413 79 N HN 0.645 nan 8.380 nan 0.000 0.478 80 R N 0.740 121.296 120.500 0.093 0.000 2.637 80 R HA 0.744 5.079 4.340 -0.008 0.000 0.291 80 R C -1.066 175.242 176.300 0.013 0.000 0.963 80 R CA -0.892 55.242 56.100 0.055 0.000 0.901 80 R CB 2.126 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 1.519 117.137 115.700 -0.136 0.000 2.546 81 S HA 0.197 4.662 4.470 -0.008 0.000 0.272 81 S C 0.355 174.835 174.600 -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 5.157 126.383 121.300 -0.124 0.000 2.465 82 W HA -0.030 4.626 4.660 -0.008 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 -0.511 28.979 29.460 0.050 0.000 1.118 82 W HN 0.669 nan 8.180 nan 0.000 0.587 83 R N 0.920 120.854 120.500 -0.943 0.000 2.285 83 R HA 0.015 4.350 4.340 -0.008 0.000 0.213 83 R C 2.032 178.069 176.300 -0.438 0.000 1.068 83 R CA 0.875 56.400 56.100 -0.958 0.000 1.004 83 R CB -0.257 29.453 30.300 -0.984 0.000 0.873 83 R HN 0.301 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 0.092 4.428 4.340 -0.008 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 41.880 42.059 -0.082 0.000 1.103 84 L HN 0.044 nan 8.230 nan 0.000 0.468 85 N N 1.308 119.963 118.700 -0.074 0.000 2.305 85 N HA -0.065 4.670 4.740 -0.008 0.000 0.232 85 N C 0.290 175.728 175.510 -0.119 0.000 1.274 85 N CA 0.222 53.142 53.050 -0.216 0.000 0.870 85 N CB 0.284 38.397 38.487 -0.624 0.000 1.105 85 N HN 0.022 nan 8.380 nan 0.000 0.436 86 E N 0.936 120.876 120.200 -0.432 0.000 2.404 86 E HA -0.043 4.302 4.350 -0.008 0.000 0.261 86 E C -0.060 176.646 176.600 0.176 0.000 1.074 86 E CA -0.370 55.925 56.400 -0.175 0.000 0.917 86 E CB 0.544 30.046 29.700 -0.330 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 4.218 4.340 -0.008 0.000 0.291 87 R C -0.489 175.863 176.300 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 30.047 30.300 -0.152 0.000 0.926 87 R HN 0.659 nan 8.270 nan 0.000 0.407 88 H N 4.781 123.789 119.070 -0.103 0.000 2.929 88 H HA -0.085 4.466 4.556 -0.008 0.000 0.317 88 H C -0.318 174.864 175.328 -0.243 0.000 1.031 88 H CA 0.454 56.296 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 4.104 124.363 120.300 -0.067 0.000 2.471 89 Y HA 0.073 4.619 4.550 -0.007 0.000 0.286 89 Y C 1.779 177.620 175.900 -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 3.457 3.960 -0.008 0.000 0.297 90 G HA3 -0.499 3.457 3.960 -0.008 0.000 0.297 90 G C 0.909 175.858 174.900 0.082 0.000 1.273 90 G CA 0.680 45.855 45.100 0.127 0.000 0.974 90 G HN 0.365 nan 8.290 nan 0.000 0.552 91 D N -0.575 119.825 120.400 0.001 0.000 2.309 91 D HA 0.024 4.660 4.640 -0.008 0.000 0.212 91 D C 2.427 178.744 176.300 0.029 0.000 0.968 91 D CA 0.859 54.877 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 -0.063 0.000 2.610 92 L HA 0.111 4.446 4.340 -0.008 0.000 0.232 92 L C 0.554 177.410 176.870 -0.023 0.000 1.149 92 L CA 0.805 55.571 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 -0.303 119.534 119.800 0.062 0.000 2.286 93 Q HA 0.356 4.692 4.340 -0.008 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 0.357 29.191 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 3.703 3.960 -0.008 0.000 0.253 94 G HA3 -0.253 3.703 3.960 -0.008 0.000 0.253 94 G C -0.078 174.430 174.900 -0.653 0.000 0.979 94 G CA -0.231 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 0.825 121.079 120.400 -0.243 0.000 2.138 95 K HA 0.348 4.663 4.320 -0.008 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 2.374 122.692 120.400 -0.137 0.000 2.458 96 D HA -0.033 4.603 4.640 -0.008 0.000 0.243 96 D C 0.391 176.607 176.300 -0.139 0.000 1.146 96 D CA 0.464 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 2.732 122.937 120.400 -0.325 0.000 2.155 97 K HA -0.086 4.229 4.320 -0.008 0.000 0.203 97 K C 1.790 178.389 176.600 -0.002 0.000 1.052 97 K CA 0.966 57.097 56.287 -0.260 0.000 0.948 97 K CB 0.073 32.272 32.500 -0.503 0.000 0.728 97 K HN 0.419 nan 8.250 nan 0.000 0.448 98 A N 1.859 124.628 122.820 -0.085 0.000 1.929 98 A HA -0.150 4.166 4.320 -0.008 0.000 0.216 98 A C 1.841 179.386 177.584 -0.066 0.000 1.176 98 A CA 1.167 53.144 52.037 -0.100 0.000 0.628 98 A CB -0.219 18.725 19.000 -0.094 0.000 0.816 98 A HN 0.261 nan 8.150 nan 0.000 0.444 99 E N -0.752 119.435 120.200 -0.022 0.000 2.152 99 E HA -0.095 4.250 4.350 -0.008 0.000 0.192 99 E C 1.860 178.509 176.600 0.082 0.000 0.983 99 E CA 1.386 57.788 56.400 0.004 0.000 0.818 99 E CB -0.258 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 -0.104 4.241 4.350 -0.008 0.000 0.267 100 T C 1.761 176.730 174.700 0.448 0.000 1.046 100 T CA 0.598 62.985 62.100 0.478 0.000 1.139 100 T CB -0.105 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 1.010 122.275 121.223 0.069 0.000 2.201 101 L HA 0.107 4.442 4.340 -0.008 0.000 0.212 101 L C 1.968 178.782 176.870 -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 -0.700 119.667 120.400 -0.056 0.000 2.243 102 K HA -0.116 4.200 4.320 -0.008 0.000 0.201 102 K C 2.028 178.593 176.600 -0.059 0.000 1.051 102 K CA 0.902 57.155 56.287 -0.056 0.000 0.970 102 K CB 0.071 32.536 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 4.289 4.320 -0.008 0.000 0.202 103 K C 1.052 177.437 176.600 -0.358 0.000 1.052 103 K CA 1.095 57.230 56.287 -0.254 0.000 0.961 103 K CB 0.189 32.459 32.500 -0.383 0.000 0.741 103 K HN -0.018 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 4.853 4.527 -0.004 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 1.022 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 3.683 3.960 -0.008 0.000 0.686 105 G HA3 -0.273 3.683 3.960 -0.008 0.000 0.686 105 G C 0.498 175.469 174.900 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 4.177 4.350 -0.008 0.000 0.193 106 E C 2.076 178.760 176.600 0.139 0.000 0.989 106 E CA 1.726 58.182 56.400 0.093 0.000 0.800 106 E CB -0.059 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 4.093 4.350 -0.008 0.000 0.192 107 E C 2.032 178.628 176.600 -0.006 0.000 0.991 107 E CA 1.478 57.903 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 -0.040 nan 8.360 nan 0.000 0.449 108 K N -0.011 120.366 120.400 -0.037 0.000 2.057 108 K HA -0.138 4.178 4.320 -0.008 0.000 0.206 108 K C 1.822 178.220 176.600 -0.336 0.000 1.050 108 K CA 1.303 57.431 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 1.333 121.204 119.950 -0.132 0.000 2.102 109 F HA -0.215 4.309 4.527 -0.005 0.000 0.298 109 F C 1.537 177.353 175.800 0.028 0.000 1.105 109 F CA 1.734 59.744 58.000 0.016 0.000 1.239 109 F CB -0.308 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 -0.162 118.648 118.700 0.184 0.000 2.166 110 N HA -0.144 4.591 4.740 -0.008 0.000 0.186 110 N C 1.844 177.339 175.510 -0.025 0.000 1.019 110 N CA 1.847 54.944 53.050 0.079 0.000 0.856 110 N CB -1.002 37.552 38.487 0.111 0.000 0.993 110 N HN 0.305 nan 8.380 nan 0.000 0.426 111 T N 0.687 115.190 114.554 -0.085 0.000 2.708 111 T HA -0.106 4.239 4.350 -0.008 0.000 0.266 111 T C 1.485 176.150 174.700 -0.058 0.000 1.037 111 T CA 1.009 63.045 62.100 -0.108 0.000 1.146 111 T CB -0.298 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 4.577 4.550 -0.008 0.000 0.288 112 Y C 2.602 178.384 175.900 -0.198 0.000 1.146 112 Y CA 0.419 58.390 58.100 -0.214 0.000 1.164 112 Y CB -0.514 37.758 38.460 -0.312 0.000 0.982 112 Y HN 0.120 nan 8.280 nan 0.000 0.515 113 R N -0.612 119.851 120.500 -0.061 0.000 2.073 113 R HA -0.000 4.335 4.340 -0.008 0.000 0.229 113 R C 1.245 177.532 176.300 -0.023 0.000 1.120 113 R CA 0.988 57.062 56.100 -0.045 0.000 0.967 113 R CB 0.105 30.331 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 4.483 4.340 -0.008 0.000 0.388 114 R C -0.091 176.233 176.300 0.040 0.000 0.989 114 R CA -0.003 56.110 56.100 0.021 0.000 1.164 114 R CB 1.115 31.441 30.300 0.044 0.000 1.459 114 R HN 0.118 nan 8.270 nan 0.000 0.553 115 S N -0.470 115.244 115.700 0.023 0.000 2.593 115 S HA 0.127 4.593 4.470 -0.008 0.000 0.269 115 S C 0.991 175.643 174.600 0.086 0.000 1.334 115 S CA -0.567 57.663 58.200 0.050 0.000 1.015 115 S CB 0.822 64.035 63.200 0.021 0.000 0.912 115 S HN 0.186 nan 8.310 nan 0.000 0.541 116 F N 1.882 121.820 119.950 -0.020 0.000 2.163 116 F HA 0.022 4.544 4.527 -0.008 0.000 0.297 116 F C 1.382 177.166 175.800 -0.027 0.000 1.094 116 F CA 1.782 59.768 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 -1.230 119.082 120.400 -0.146 0.000 2.500 117 D HA 0.151 4.787 4.640 -0.008 0.000 0.217 117 D C -0.484 175.733 176.300 -0.139 0.000 1.159 117 D CA 0.220 54.069 54.000 -0.253 0.000 0.828 117 D CB -0.554 40.148 40.800 -0.164 0.000 1.039 117 D HN 0.028 nan 8.370 nan 0.000 0.512 118 V N 2.821 122.688 119.914 -0.078 0.000 2.333 118 V HA 0.432 4.548 4.120 -0.008 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 32.620 31.700 -0.161 0.000 1.064 120 P HA 0.176 nan 4.420 nan 0.000 0.270 120 P C -2.283 174.734 177.300 -0.473 0.000 1.227 120 P CA -0.649 62.068 63.100 -0.637 0.000 0.788 120 P CB -1.255 30.196 31.700 -0.414 0.000 0.926 121 P HA 0.077 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 -0.781 62.159 63.100 -0.267 0.000 0.772 121 P CB -0.806 30.766 31.700 -0.212 0.000 0.855 122 P HA 0.143 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 0.139 63.169 63.100 -0.118 0.000 0.780 122 P CB 0.780 32.412 31.700 -0.114 0.000 0.901 123 I N 1.529 122.073 120.570 -0.044 0.000 2.532 123 I HA 0.122 4.288 4.170 -0.008 0.000 0.292 123 I C 0.464 176.577 176.117 -0.005 0.000 1.014 123 I CA -0.504 60.807 61.300 0.017 0.000 1.340 123 I CB 0.829 38.891 38.000 0.104 0.000 1.422 123 I HN 0.305 nan 8.210 nan 0.000 0.528 124 D N 5.127 125.535 120.400 0.013 0.000 2.390 124 D HA 0.149 4.784 4.640 -0.008 0.000 0.249 124 D C 0.869 177.167 176.300 -0.003 0.000 1.144 124 D CA 0.142 54.141 54.000 -0.001 0.000 0.880 124 D CB 1.675 42.480 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 4.231 4.320 -0.008 0.000 0.216 125 A C 1.448 179.025 177.584 -0.012 0.000 1.167 125 A CA 1.060 53.084 52.037 -0.022 0.000 0.698 125 A CB -0.124 18.855 19.000 -0.036 0.000 0.779 125 A HN 0.439 nan 8.150 nan 0.000 0.475 126 S N -0.752 114.941 115.700 -0.011 0.000 2.664 126 S HA 0.241 4.706 4.470 -0.008 0.000 0.245 126 S C 0.384 174.969 174.600 -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 0.454 nan 8.310 nan 0.000 0.493 127 S N 3.014 118.705 115.700 -0.016 0.000 2.601 127 S HA 0.291 4.756 4.470 -0.008 0.000 0.271 127 S C -1.183 173.346 174.600 -0.117 0.000 1.305 127 S CA -1.449 56.729 58.200 -0.035 0.000 1.022 127 S CB 0.759 63.981 63.200 0.037 0.000 0.940 127 S HN 0.153 nan 8.310 nan 0.000 0.525 128 P HA -0.028 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 31.171 31.700 -0.747 0.000 0.782 129 F N -0.012 120.004 119.950 0.110 0.000 2.660 129 F HA 0.279 4.801 4.527 -0.008 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 -0.558 38.555 39.000 0.189 0.000 1.003 129 F HN -0.167 nan 8.300 nan 0.000 0.524 130 S N 0.172 115.960 115.700 0.146 0.000 2.462 130 S HA 0.295 4.761 4.470 -0.008 0.000 0.294 130 S C 0.779 175.461 174.600 0.137 0.000 1.144 130 S CA -0.476 57.804 58.200 0.135 0.000 1.088 130 S CB 1.035 64.281 63.200 0.077 0.000 1.009 130 S HN 0.220 nan 8.310 nan 0.000 0.484 131 Q N 2.442 122.352 119.800 0.183 0.000 2.322 131 Q HA 0.225 4.560 4.340 -0.008 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 -0.039 28.950 28.738 0.418 0.000 1.039 131 Q HN 0.533 nan 8.270 nan 0.000 0.496 132 K N 0.165 120.617 120.400 0.088 0.000 2.416 132 K HA 0.227 4.543 4.320 -0.008 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 32.451 32.500 -0.014 0.000 0.938 132 K HN 0.389 nan 8.250 nan 0.000 0.475 133 G N 3.214 112.041 108.800 0.045 0.000 2.159 133 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.256 133 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.256 133 G C -0.408 174.523 174.900 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 0.285 120.763 120.400 0.130 0.000 2.425 134 D HA 0.286 4.921 4.640 -0.008 0.000 0.247 134 D C 1.366 177.677 176.300 0.017 0.000 1.147 134 D CA -0.134 53.929 54.000 0.107 0.000 0.879 134 D CB 0.830 41.754 40.800 0.206 0.000 1.179 134 D HN 0.365 nan 8.370 nan 0.000 0.456 135 E N 2.347 122.511 120.200 -0.059 0.000 2.114 135 E HA -0.280 4.065 4.350 -0.008 0.000 0.199 135 E C 1.559 178.047 176.600 -0.185 0.000 1.008 135 E CA 1.036 57.367 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 -0.721 119.599 120.500 -0.301 0.000 2.357 136 R HA -0.123 4.212 4.340 -0.008 0.000 0.202 136 R C 0.395 176.379 176.300 -0.528 0.000 1.047 136 R CA 1.011 56.848 56.100 -0.439 0.000 1.034 136 R CB -0.108 29.843 30.300 -0.582 0.000 0.875 136 R HN 0.248 nan 8.270 nan 0.000 0.473 137 Y N 0.835 121.108 120.300 -0.045 0.000 2.588 137 Y HA 0.210 4.755 4.550 -0.008 0.000 0.247 137 Y C 1.337 177.175 175.900 -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 39.071 38.460 -0.064 0.000 1.245 137 Y HN 0.095 nan 8.280 nan 0.000 0.534 138 K N -0.762 119.579 120.400 -0.097 0.000 2.360 138 K HA -0.167 4.149 4.320 -0.008 0.000 0.201 138 K C 0.181 176.581 176.600 -0.333 0.000 1.046 138 K CA 1.820 57.952 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 0.726 121.056 120.300 0.050 0.000 2.485 139 Y HA 0.276 4.822 4.550 -0.007 0.000 0.260 139 Y C 0.100 176.041 175.900 0.069 0.000 1.173 139 Y CA -0.877 57.255 58.100 0.054 0.000 1.252 139 Y CB 0.711 39.205 38.460 0.057 0.000 1.123 139 Y HN -0.190 nan 8.280 nan 0.000 0.524 140 V N 0.716 120.717 119.914 0.146 0.000 2.539 140 V HA 0.084 4.200 4.120 -0.008 0.000 0.292 140 V C 0.041 176.152 176.094 0.028 0.000 1.045 140 V CA -1.289 61.068 62.300 0.096 0.000 0.945 140 V CB 1.428 33.227 31.823 -0.040 0.000 0.993 140 V HN 0.045 nan 8.190 nan 0.000 0.464 141 D N 5.826 126.252 120.400 0.043 0.000 2.554 141 D HA 0.004 4.639 4.640 -0.008 0.000 0.251 141 D C -1.477 174.791 176.300 -0.055 0.000 1.213 141 D CA -1.117 52.891 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 0.982 178.213 177.300 -0.115 0.000 1.151 142 P CA 1.043 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 -0.751 117.900 118.700 -0.082 0.000 2.289 143 N HA -0.103 4.632 4.740 -0.008 0.000 0.184 143 N C 1.671 177.120 175.510 -0.102 0.000 1.016 143 N CA 0.876 53.877 53.050 -0.081 0.000 0.872 143 N CB -0.599 37.862 38.487 -0.044 0.000 0.973 143 N HN 0.088 nan 8.380 nan 0.000 0.433 144 V N 1.223 121.071 119.914 -0.111 0.000 2.788 144 V HA 0.018 4.133 4.120 -0.008 0.000 0.251 144 V C 0.445 176.388 176.094 -0.251 0.000 1.068 144 V CA 0.226 62.464 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 3.685 124.671 121.223 -0.394 0.000 2.628 145 L HA 0.182 4.518 4.340 -0.008 0.000 0.274 145 L C -1.688 174.884 176.870 -0.498 0.000 1.209 145 L CA -1.079 53.431 54.840 -0.549 0.000 0.930 145 L CB -0.326 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 62.405 63.100 -0.694 0.000 0.790 146 P CB 1.115 32.425 31.700 -0.649 0.000 0.951 147 E N -0.492 119.222 120.200 -0.810 0.000 2.526 147 E HA 0.147 4.492 4.350 -0.008 0.000 0.208 147 E C 0.354 176.514 176.600 -0.733 0.000 0.997 147 E CA 0.243 56.192 56.400 -0.753 0.000 0.961 147 E CB 0.836 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 -0.747 0.000 2.886 148 T HA 0.234 4.580 4.350 -0.008 0.000 0.341 148 T C -2.046 172.451 174.700 -0.338 0.000 1.839 148 T CA -0.565 61.301 62.100 -0.390 0.000 1.052 148 T CB 1.358 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 0.709 120.764 120.200 -0.242 0.000 2.390 149 E HA 0.584 4.930 4.350 -0.008 0.000 0.280 149 E C -1.108 175.359 176.600 -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 4.818 4.470 -0.008 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 1.285 64.326 63.200 -0.264 0.000 1.113 150 S HN 0.527 nan 8.310 nan 0.000 0.547 151 L N 1.189 122.255 121.223 -0.262 0.000 2.083 151 L HA 0.122 4.457 4.340 -0.008 0.000 0.209 151 L C 2.562 179.239 176.870 -0.322 0.000 1.083 151 L CA 2.327 57.052 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 -0.590 121.757 122.820 -0.788 0.000 1.892 152 A HA -0.217 4.098 4.320 -0.008 0.000 0.218 152 A C 2.178 179.570 177.584 -0.319 0.000 1.188 152 A CA 2.097 53.617 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 -0.382 120.680 121.223 -0.268 0.000 2.046 153 L HA -0.120 4.216 4.340 -0.008 0.000 0.208 153 L C 2.651 179.473 176.870 -0.080 0.000 1.077 153 L CA 1.465 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 3.776 4.120 -0.008 0.000 0.249 154 V C 2.451 178.521 176.094 -0.040 0.000 1.056 154 V CA 2.086 64.371 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 0.096 120.640 120.570 -0.043 0.000 2.264 155 I HA -0.244 3.922 4.170 -0.008 0.000 0.248 155 I C 2.230 178.321 176.117 -0.043 0.000 1.111 155 I CA 1.561 62.841 61.300 -0.034 0.000 1.382 155 I CB -0.599 37.427 38.000 0.043 0.000 1.060 155 I HN 0.345 nan 8.210 nan 0.000 0.418 156 D N 1.142 121.522 120.400 -0.033 0.000 2.117 156 D HA -0.158 4.477 4.640 -0.008 0.000 0.198 156 D C 2.193 178.478 176.300 -0.024 0.000 0.982 156 D CA 1.251 55.239 54.000 -0.019 0.000 0.828 156 D CB -0.159 40.634 40.800 -0.013 0.000 0.967 156 D HN 0.439 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 4.501 4.340 -0.008 0.000 0.203 157 R C 2.061 178.227 176.300 -0.224 0.000 1.011 157 R CA 0.372 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 -0.134 120.994 121.223 -0.160 0.000 2.168 158 L HA 0.200 4.535 4.340 -0.008 0.000 0.203 158 L C 1.823 178.653 176.870 -0.067 0.000 1.078 158 L CA 0.772 55.519 54.840 -0.155 0.000 0.780 158 L CB -0.057 41.925 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 -0.195 4.140 4.340 -0.008 0.000 0.212 159 L C -0.357 176.534 176.870 0.034 0.000 1.080 159 L CA 1.525 56.329 54.840 -0.060 0.000 0.754 159 L CB -1.801 40.178 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 1.345 64.456 63.100 0.018 0.000 0.837 160 P CB -0.049 31.662 31.700 0.019 0.000 0.786 161 Y N -0.929 119.314 120.300 -0.095 0.000 2.200 161 Y HA -0.171 4.374 4.550 -0.007 0.000 0.290 161 Y C 2.333 178.168 175.900 -0.108 0.000 1.137 161 Y CA 1.325 59.355 58.100 -0.116 0.000 1.163 161 Y CB -0.837 37.526 38.460 -0.162 0.000 0.988 161 Y HN 0.051 nan 8.280 nan 0.000 0.518 162 W N 1.192 122.410 121.300 -0.137 0.000 2.358 162 W HA -0.234 4.422 4.660 -0.007 0.000 0.303 162 W C 1.658 178.032 176.519 -0.241 0.000 1.208 162 W CA 2.037 59.245 57.345 -0.229 0.000 1.274 162 W CB -0.361 28.970 29.460 -0.215 0.000 1.138 162 W HN 0.241 nan 8.180 nan 0.000 0.515 163 Q N 0.128 119.815 119.800 -0.189 0.000 2.050 163 Q HA -0.205 4.130 4.340 -0.008 0.000 0.202 163 Q C 1.728 177.549 176.000 -0.299 0.000 0.980 163 Q CA 2.193 57.845 55.803 -0.251 0.000 0.840 163 Q CB -0.187 28.514 28.738 -0.062 0.000 0.898 163 Q HN 0.160 nan 8.270 nan 0.000 0.424 164 D N -1.082 119.160 120.400 -0.262 0.000 2.269 164 D HA -0.031 4.604 4.640 -0.008 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 0.148 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 0.896 120.519 119.914 -0.485 0.000 2.341 165 V HA -0.015 4.101 4.120 -0.008 0.000 0.240 165 V C 2.438 178.179 176.094 -0.588 0.000 1.035 165 V CA 0.720 62.678 62.300 -0.570 0.000 1.033 165 V CB -0.343 30.918 31.823 -0.936 0.000 0.678 165 V HN 0.086 nan 8.190 nan 0.000 0.464 166 I N 1.061 121.132 120.570 -0.832 0.000 2.315 166 I HA -0.194 3.971 4.170 -0.008 0.000 0.248 166 I C 2.721 178.464 176.117 -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 0.283 nan 8.210 nan 0.000 0.419 167 A N 0.933 123.298 122.820 -0.758 0.000 1.940 167 A HA -0.286 4.029 4.320 -0.008 0.000 0.219 167 A C 2.385 179.753 177.584 -0.361 0.000 1.176 167 A CA 2.064 53.705 52.037 -0.659 0.000 0.631 167 A CB -0.575 18.040 19.000 -0.642 0.000 0.814 167 A HN 0.378 nan 8.150 nan 0.000 0.446 168 K N -0.547 119.682 120.400 -0.285 0.000 2.032 168 K HA -0.231 4.085 4.320 -0.008 0.000 0.209 168 K C 1.418 177.948 176.600 -0.117 0.000 1.048 168 K CA 1.891 58.077 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 0.419 120.760 120.400 -0.099 0.000 2.117 169 D HA -0.132 4.503 4.640 -0.008 0.000 0.198 169 D C 1.926 178.197 176.300 -0.048 0.000 0.982 169 D CA 0.725 54.707 54.000 -0.030 0.000 0.828 169 D CB -0.068 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 0.587 121.745 121.223 -0.109 0.000 2.046 170 L HA -0.091 4.244 4.340 -0.008 0.000 0.208 170 L C 2.429 179.255 176.870 -0.073 0.000 1.077 170 L CA 1.149 55.934 54.840 -0.092 0.000 0.747 170 L CB -1.167 40.794 42.059 -0.164 0.000 0.896 170 L HN 0.106 nan 8.230 nan 0.000 0.432 171 L N -1.440 119.721 121.223 -0.104 0.000 2.465 171 L HA -0.084 4.251 4.340 -0.008 0.000 0.224 171 L C 1.837 178.680 176.870 -0.046 0.000 1.145 171 L CA 0.350 55.145 54.840 -0.075 0.000 0.834 171 L CB -0.317 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 -0.341 115.335 115.700 -0.040 0.000 2.605 172 S HA 0.204 4.669 4.470 -0.008 0.000 0.217 172 S C 1.473 176.071 174.600 -0.002 0.000 0.958 172 S CA 0.598 58.786 58.200 -0.020 0.000 0.919 172 S CB 0.422 63.611 63.200 -0.018 0.000 0.780 172 S HN 0.624 nan 8.310 nan 0.000 0.507 173 G N 1.860 110.660 108.800 -0.000 0.000 2.159 173 G HA2 -0.228 3.728 3.960 -0.008 0.000 0.256 173 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.256 173 G C -0.132 174.787 174.900 0.031 0.000 0.977 173 G CA -0.156 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 1.250 121.667 120.400 0.028 0.000 2.249 174 K HA 0.449 4.765 4.320 -0.008 0.000 0.280 174 K C 0.309 176.939 176.600 0.050 0.000 1.033 174 K CA -0.128 56.184 56.287 0.042 0.000 0.946 174 K CB 0.976 33.499 32.500 0.038 0.000 1.005 174 K HN 0.113 nan 8.250 nan 0.000 0.469 175 T N 2.496 117.086 114.554 0.060 0.000 2.737 175 T HA 0.193 4.538 4.350 -0.008 0.000 0.296 175 T C 0.229 174.968 174.700 0.066 0.000 0.922 175 T CA -0.439 61.701 62.100 0.065 0.000 1.079 175 T CB 0.412 69.324 68.868 0.074 0.000 0.892 175 T HN 0.122 nan 8.240 nan 0.000 0.514 176 V N 5.510 125.476 119.914 0.087 0.000 2.539 176 V HA 0.520 4.635 4.120 -0.008 0.000 0.292 176 V C 0.119 176.286 176.094 0.122 0.000 1.045 176 V CA -0.861 61.519 62.300 0.132 0.000 0.945 176 V CB 1.614 33.546 31.823 0.182 0.000 0.993 176 V HN 0.858 nan 8.190 nan 0.000 0.464 177 M N 5.782 125.456 119.600 0.123 0.000 2.383 177 M HA 0.667 5.142 4.480 -0.008 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 0.093 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 4.144 124.790 120.570 0.126 0.000 2.436 178 I HA 0.564 4.730 4.170 -0.008 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 5.207 4.320 -0.008 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 0.701 19.695 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 5.212 4.320 -0.008 0.000 0.188 180 A C -0.224 177.186 177.584 -0.289 0.000 0.718 180 A CA -0.449 51.495 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 -1.839 117.296 119.070 0.108 0.000 2.864 181 H HA 0.437 4.988 4.556 -0.008 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 1.256 31.134 29.762 0.193 0.000 1.889 181 H HN 0.774 nan 8.280 nan 0.000 0.574 182 G N 0.397 109.274 108.800 0.128 0.000 2.491 182 G HA2 -0.289 3.667 3.960 -0.008 0.000 0.218 182 G HA3 -0.289 3.667 3.960 -0.008 0.000 0.218 182 G C 1.132 176.081 174.900 0.082 0.000 1.180 182 G CA 0.756 45.899 45.100 0.072 0.000 0.774 182 G HN 0.538 nan 8.290 nan 0.000 0.562 183 N N 0.844 119.598 118.700 0.091 0.000 2.250 183 N HA -0.092 4.643 4.740 -0.008 0.000 0.181 183 N C 2.665 178.205 175.510 0.050 0.000 1.017 183 N CA 1.511 54.593 53.050 0.053 0.000 0.866 183 N CB -0.326 38.166 38.487 0.007 0.000 0.985 183 N HN 0.469 nan 8.380 nan 0.000 0.429 184 S N 1.080 116.827 115.700 0.078 0.000 2.402 184 S HA 0.035 4.501 4.470 -0.008 0.000 0.229 184 S C 2.110 176.718 174.600 0.013 0.000 1.021 184 S CA 0.508 58.737 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 0.512 121.755 121.223 0.034 0.000 2.131 185 L HA 0.126 4.462 4.340 -0.008 0.000 0.206 185 L C 3.121 179.991 176.870 -0.000 0.000 1.087 185 L CA 0.774 55.617 54.840 0.004 0.000 0.767 185 L CB -0.402 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 0.205 120.723 120.500 0.028 0.000 2.096 186 R HA -0.100 4.236 4.340 -0.008 0.000 0.235 186 R C 2.352 178.662 176.300 0.017 0.000 1.127 186 R CA 1.313 57.435 56.100 0.036 0.000 0.968 186 R CB -0.630 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 1.438 110.245 108.800 0.011 0.000 2.446 187 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.217 187 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.217 187 G C 1.332 176.193 174.900 -0.065 0.000 1.168 187 G CA 0.433 45.536 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 0.063 4.398 4.340 -0.008 0.000 0.208 188 L C 2.879 179.568 176.870 -0.302 0.000 1.085 188 L CA 1.289 55.946 54.840 -0.305 0.000 0.755 188 L CB -0.412 41.418 42.059 -0.383 0.000 0.904 188 L HN 0.083 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 -0.281 3.835 4.120 -0.008 0.000 0.248 189 V C 2.624 178.665 176.094 -0.089 0.000 1.051 189 V CA 1.927 64.144 62.300 -0.138 0.000 1.048 189 V CB -0.780 31.060 31.823 0.029 0.000 0.666 189 V HN 0.509 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 4.009 4.320 -0.008 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 0.339 119.308 119.070 -0.169 0.000 2.293 191 H HA -0.060 4.491 4.556 -0.008 0.000 0.300 191 H C 1.962 177.160 175.328 -0.217 0.000 1.082 191 H CA 2.114 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 -0.060 120.999 121.223 -0.274 0.000 2.131 192 L HA -0.106 4.230 4.340 -0.008 0.000 0.210 192 L C 1.923 178.680 176.870 -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 41.531 42.059 -0.532 0.000 0.903 192 L HN 0.419 nan 8.230 nan 0.000 0.435 193 E N -0.556 119.572 120.200 -0.120 0.000 2.472 193 E HA 0.113 4.459 4.350 -0.008 0.000 0.196 193 E C 1.065 177.621 176.600 -0.072 0.000 1.033 193 E CA 0.406 56.781 56.400 -0.042 0.000 0.886 193 E CB 0.494 30.214 29.700 0.033 0.000 0.944 193 E HN 0.449 nan 8.360 nan 0.000 0.492 194 G N 2.287 111.014 108.800 -0.122 0.000 2.246 194 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.273 194 G HA3 -0.289 3.666 3.960 -0.008 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 1.606 122.121 120.570 -0.091 0.000 2.588 195 I HA 0.247 4.412 4.170 -0.008 0.000 0.283 195 I C 1.533 177.566 176.117 -0.140 0.000 1.119 195 I CA 0.269 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 3.614 119.233 115.700 -0.136 0.000 2.584 196 S HA 0.041 4.506 4.470 -0.008 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 1.028 64.153 63.200 -0.125 0.000 0.899 196 S HN 0.577 nan 8.310 nan 0.000 0.542 197 D N 1.803 121.952 120.400 -0.419 0.000 2.149 197 D HA -0.065 4.571 4.640 -0.008 0.000 0.198 197 D C 2.106 178.209 176.300 -0.328 0.000 0.990 197 D CA 1.860 55.441 54.000 -0.699 0.000 0.839 197 D CB -0.766 39.699 40.800 -0.559 0.000 0.948 197 D HN 0.705 nan 8.370 nan 0.000 0.460 198 A N 0.902 123.619 122.820 -0.171 0.000 1.874 198 A HA -0.131 4.184 4.320 -0.008 0.000 0.214 198 A C 1.774 179.322 177.584 -0.060 0.000 1.189 198 A CA 1.367 53.359 52.037 -0.075 0.000 0.615 198 A CB -0.258 18.713 19.000 -0.049 0.000 0.830 198 A HN -0.009 nan 8.150 nan 0.000 0.443 199 D N -0.246 120.108 120.400 -0.077 0.000 2.178 199 D HA -0.109 4.526 4.640 -0.008 0.000 0.202 199 D C 1.630 177.909 176.300 -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 0.348 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 -0.259 3.907 4.170 -0.008 0.000 0.251 200 I C 2.050 178.182 176.117 0.026 0.000 1.125 200 I CA 0.680 61.964 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 -0.086 122.754 122.820 0.034 0.000 1.958 201 A HA -0.256 4.060 4.320 -0.008 0.000 0.221 201 A C 2.215 179.827 177.584 0.047 0.000 1.178 201 A CA 1.804 53.873 52.037 0.054 0.000 0.642 201 A CB -0.572 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 -1.092 119.329 120.400 0.035 0.000 2.418 202 K HA 0.133 4.448 4.320 -0.008 0.000 0.195 202 K C 0.267 176.891 176.600 0.040 0.000 1.035 202 K CA -0.149 56.159 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 2.109 123.358 121.223 0.043 0.000 2.410 203 L HA 0.099 4.434 4.340 -0.008 0.000 0.273 203 L C -0.552 176.354 176.870 0.060 0.000 1.144 203 L CA 0.180 55.052 54.840 0.053 0.000 0.863 203 L CB 0.240 42.332 42.059 0.054 0.000 1.140 203 L HN -0.048 nan 8.230 nan 0.000 0.463 204 N N 4.404 123.141 118.700 0.061 0.000 2.346 204 N HA 0.475 5.211 4.740 -0.008 0.000 0.289 204 N C -1.357 174.196 175.510 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 39.782 38.487 0.036 0.000 1.370 204 N HN 0.560 nan 8.380 nan 0.000 0.481 205 I N 4.091 124.709 120.570 0.079 0.000 2.312 205 I HA 0.342 4.508 4.170 -0.008 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 1.425 39.512 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 -0.152 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 -0.465 114.064 114.554 -0.040 0.000 2.926 207 T HA 0.356 4.701 4.350 -0.008 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 68.874 68.868 -0.045 0.000 0.972 207 T HN 0.807 nan 8.240 nan 0.000 0.545 208 G N 1.851 110.651 108.800 0.000 0.000 2.212 208 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.267 208 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.267 208 G C 0.048 174.963 174.900 0.026 0.000 1.002 208 G CA 0.427 45.537 45.100 0.017 0.000 0.729 208 G HN 0.948 nan 8.290 nan 0.000 0.517 209 I N 0.539 121.137 120.570 0.047 0.000 2.439 209 I HA 0.266 4.431 4.170 -0.008 0.000 0.283 209 I C -2.415 173.806 176.117 0.173 0.000 1.023 209 I CA -2.461 58.892 61.300 0.088 0.000 1.100 209 I CB 2.413 40.437 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 -0.710 176.608 177.300 0.030 0.000 1.209 210 P CA 0.048 63.187 63.100 0.065 0.000 0.763 210 P CB 0.555 32.268 31.700 0.022 0.000 0.816 211 L N 4.936 126.108 121.223 -0.085 0.000 2.272 211 L HA 0.358 4.694 4.340 -0.008 0.000 0.289 211 L C -0.673 175.973 176.870 -0.373 0.000 1.032 211 L CA -0.827 53.759 54.840 -0.423 0.000 0.810 211 L CB 1.069 42.866 42.059 -0.437 0.000 1.205 211 L HN 0.062 nan 8.230 nan 0.000 0.422 212 V N 5.352 124.881 119.914 -0.643 0.000 2.427 212 V HA 0.376 4.491 4.120 -0.008 0.000 0.286 212 V C -0.509 175.085 176.094 -0.832 0.000 1.034 212 V CA -0.343 61.550 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 2.357 122.093 119.950 -0.358 0.000 2.449 213 F HA 0.456 4.978 4.527 -0.008 0.000 0.342 213 F C 0.559 176.295 175.800 -0.106 0.000 1.127 213 F CA -0.511 57.359 58.000 -0.216 0.000 0.975 213 F CB 1.671 40.602 39.000 -0.115 0.000 1.146 213 F HN 0.455 nan 8.300 nan 0.000 0.444 214 E N 4.988 125.252 120.200 0.106 0.000 2.081 214 E HA 0.437 4.782 4.350 -0.008 0.000 0.281 214 E C -0.874 175.818 176.600 0.152 0.000 0.986 214 E CA -0.341 56.138 56.400 0.131 0.000 0.796 214 E CB 1.146 30.936 29.700 0.151 0.000 1.085 214 E HN 0.486 nan 8.360 nan 0.000 0.398 215 L N 2.754 124.060 121.223 0.139 0.000 2.334 215 L HA 0.390 4.726 4.340 -0.008 0.000 0.270 215 L C 0.304 177.225 176.870 0.084 0.000 1.018 215 L CA -1.077 53.837 54.840 0.123 0.000 0.811 215 L CB 1.028 43.167 42.059 0.133 0.000 1.271 215 L HN 0.549 nan 8.230 nan 0.000 0.443 216 D N -0.228 120.214 120.400 0.071 0.000 2.539 216 D HA 0.038 4.674 4.640 -0.008 0.000 0.276 216 D C 0.804 177.126 176.300 0.037 0.000 1.206 216 D CA -0.528 53.502 54.000 0.049 0.000 1.081 216 D CB 0.336 41.162 40.800 0.042 0.000 1.142 216 D HN 0.581 nan 8.370 nan 0.000 0.595 217 E N -0.121 120.093 120.200 0.024 0.000 2.265 217 E HA -0.214 4.131 4.350 -0.008 0.000 0.196 217 E C 0.203 176.808 176.600 0.008 0.000 0.996 217 E CA 0.865 57.271 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 4.878 4.740 -0.008 0.000 0.204 218 N C 0.283 175.826 175.510 0.055 0.000 1.124 218 N CA 0.089 53.155 53.050 0.028 0.000 0.838 218 N CB 0.411 38.913 38.487 0.025 0.000 0.994 218 N HN 0.170 nan 8.380 nan 0.000 0.489 219 L N -0.329 120.932 121.223 0.062 0.000 3.717 219 L HA -0.273 4.063 4.340 -0.008 0.000 0.411 219 L C 0.224 177.177 176.870 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 40.597 42.059 0.171 0.000 1.902 219 L HN 0.237 nan 8.230 nan 0.000 0.894 220 K N 1.047 121.499 120.400 0.086 0.000 2.221 220 K HA 0.598 4.913 4.320 -0.008 0.000 0.258 220 K C -2.452 174.198 176.600 0.083 0.000 0.944 220 K CA -2.016 54.308 56.287 0.062 0.000 0.823 220 K CB 1.938 34.458 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 0.375 63.566 63.100 0.151 0.000 0.762 221 P CB 0.658 32.468 31.700 0.184 0.000 0.764 222 S N 3.275 119.034 115.700 0.099 0.000 2.528 222 S HA 0.049 4.514 4.470 -0.008 0.000 0.219 222 S C 0.499 175.136 174.600 0.063 0.000 0.985 222 S CA 0.207 58.450 58.200 0.071 0.000 0.914 222 S CB -0.474 62.766 63.200 0.068 0.000 0.776 222 S HN 0.570 nan 8.310 nan 0.000 0.526 223 K N -0.741 119.704 120.400 0.075 0.000 2.642 223 K HA 0.489 4.804 4.320 -0.008 0.000 0.290 223 K C -3.688 172.947 176.600 0.058 0.000 1.006 223 K CA -1.887 54.436 56.287 0.060 0.000 0.869 223 K CB -0.301 32.235 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 -0.008 0.000 0.766 224 P CB 0.566 32.269 31.700 0.004 0.000 0.820 225 S N 2.737 118.245 115.700 -0.321 0.000 2.580 225 S HA 0.350 4.815 4.470 -0.008 0.000 0.266 225 S C -0.494 173.867 174.600 -0.398 0.000 1.354 225 S CA -0.093 57.636 58.200 -0.784 0.000 1.008 225 S CB -0.157 62.123 63.200 -1.534 0.000 0.898 225 S HN 0.487 nan 8.310 nan 0.000 0.555 226 Y N -2.394 117.605 120.300 -0.501 0.000 2.479 226 Y HA 0.680 5.226 4.550 -0.008 0.000 0.338 226 Y C -1.477 174.233 175.900 -0.317 0.000 1.055 226 Y CA -1.764 56.155 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 2.624 122.947 120.300 0.037 0.000 2.307 227 Y HA 0.346 4.891 4.550 -0.007 0.000 0.324 227 Y C 1.230 177.177 175.900 0.079 0.000 1.238 227 Y CA -0.664 57.437 58.100 0.001 0.000 1.280 227 Y CB 1.356 39.810 38.460 -0.010 0.000 1.248 227 Y HN 0.748 nan 8.280 nan 0.000 0.508 228 L N 0.870 122.220 121.223 0.212 0.000 2.376 228 L HA -0.042 4.294 4.340 -0.008 0.000 0.219 228 L C 0.220 177.157 176.870 0.111 0.000 1.133 228 L CA 1.094 56.023 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 0.610 nan 8.230 nan 0.000 0.449 229 D N -0.955 119.515 120.400 0.117 0.000 2.378 229 D HA 0.189 4.825 4.640 -0.008 0.000 0.265 229 D C -1.912 174.424 176.300 0.060 0.000 1.229 229 D CA -1.739 52.297 54.000 0.060 0.000 0.914 229 D CB 1.516 42.331 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 1.062 64.209 63.100 0.078 0.000 0.868 230 P CB 0.480 32.221 31.700 0.067 0.000 0.788 231 E N -0.140 120.061 120.200 0.003 0.000 2.110 231 E HA -0.127 4.219 4.350 -0.008 0.000 0.193 231 E C 1.938 178.517 176.600 -0.035 0.000 0.988 231 E CA 1.541 57.933 56.400 -0.013 0.000 0.804 231 E CB -1.167 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 4.626 4.320 -0.008 0.000 0.212 232 A C 2.246 179.748 177.584 -0.136 0.000 1.153 232 A CA 0.976 52.972 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 -0.362 122.343 122.820 -0.192 0.000 1.975 233 A HA 0.586 4.901 4.320 -0.008 0.000 0.215 233 A C 1.485 178.911 177.584 -0.264 0.000 1.170 233 A CA 1.061 52.854 52.037 -0.407 0.000 0.656 233 A CB -0.448 18.163 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 4.315 4.320 -0.008 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