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 1bq4_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 0.000 177.328 177.300 0.047 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 K N 1.528 121.957 120.400 0.049 0.000 2.397 2 K HA 0.733 5.049 4.320 -0.007 0.000 0.253 2 K C -1.624 175.014 176.600 0.063 0.000 0.932 2 K CA -0.831 55.489 56.287 0.054 0.000 0.795 2 K CB 1.637 34.165 32.500 0.048 0.000 1.159 2 K HN 0.438 nan 8.250 nan 0.000 0.424 3 L N 4.307 125.577 121.223 0.080 0.000 2.362 3 L HA 0.578 4.914 4.340 -0.007 0.000 0.271 3 L C -1.739 175.175 176.870 0.073 0.000 1.002 3 L CA -0.586 54.310 54.840 0.094 0.000 0.818 3 L CB 2.130 44.264 42.059 0.124 0.000 1.298 3 L HN 0.374 nan 8.230 nan 0.000 0.420 4 V N 5.742 125.692 119.914 0.061 0.000 2.483 4 V HA 0.505 4.621 4.120 -0.007 0.000 0.297 4 V C -0.331 175.789 176.094 0.044 0.000 1.027 4 V CA -0.579 61.744 62.300 0.039 0.000 0.855 4 V CB 1.505 33.341 31.823 0.022 0.000 0.995 4 V HN 0.639 nan 8.190 nan 0.000 0.424 5 L N 4.805 126.050 121.223 0.037 0.000 2.317 5 L HA 0.772 5.108 4.340 -0.007 0.000 0.281 5 L C -0.756 176.135 176.870 0.035 0.000 1.024 5 L CA -0.875 53.981 54.840 0.027 0.000 0.810 5 L CB 2.023 44.087 42.059 0.008 0.000 1.240 5 L HN 0.356 nan 8.230 nan 0.000 0.427 6 V N 3.259 123.189 119.914 0.027 0.000 2.447 6 V HA 0.349 4.465 4.120 -0.007 0.000 0.292 6 V C -0.053 176.040 176.094 -0.002 0.000 1.021 6 V CA -0.582 61.735 62.300 0.029 0.000 0.850 6 V CB 1.872 33.712 31.823 0.029 0.000 1.005 6 V HN 0.693 nan 8.190 nan 0.000 0.426 7 R N 3.468 123.965 120.500 -0.005 0.000 2.298 7 R HA 0.304 4.640 4.340 -0.007 0.000 0.310 7 R C 0.046 176.310 176.300 -0.060 0.000 1.068 7 R CA -0.588 55.461 56.100 -0.085 0.000 0.957 7 R CB 0.510 30.773 30.300 -0.062 0.000 1.003 7 R HN 0.970 nan 8.270 nan 0.000 0.454 8 H N 1.853 120.886 119.070 -0.061 0.000 2.897 8 H HA 0.252 4.804 4.556 -0.007 0.000 0.347 8 H C 0.532 175.859 175.328 -0.001 0.000 1.068 8 H CA -0.055 55.965 56.048 -0.047 0.000 1.426 8 H CB 0.520 30.223 29.762 -0.098 0.000 1.410 8 H HN 0.699 nan 8.280 nan 0.000 0.597 9 G N 2.069 111.003 108.800 0.223 0.000 2.570 9 G HA2 0.094 4.050 3.960 -0.007 0.000 0.276 9 G HA3 0.094 4.050 3.960 -0.007 0.000 0.276 9 G C -0.435 174.602 174.900 0.228 0.000 1.346 9 G CA -0.917 44.283 45.100 0.167 0.000 1.034 9 G HN 0.828 nan 8.290 nan 0.000 0.512 10 Q N -0.816 119.069 119.800 0.142 0.000 2.394 10 Q HA 0.184 4.520 4.340 -0.007 0.000 0.303 10 Q C 0.621 176.688 176.000 0.112 0.000 1.117 10 Q CA 0.775 56.657 55.803 0.133 0.000 0.966 10 Q CB 0.497 29.288 28.738 0.090 0.000 1.275 10 Q HN 0.607 nan 8.270 nan 0.000 0.429 11 S N -0.214 115.557 115.700 0.119 0.000 2.751 11 S HA 0.251 4.717 4.470 -0.007 0.000 0.310 11 S C 0.566 175.234 174.600 0.114 0.000 1.128 11 S CA -0.924 57.324 58.200 0.079 0.000 0.931 11 S CB 1.294 64.535 63.200 0.069 0.000 1.177 11 S HN 0.608 nan 8.310 nan 0.000 0.530 12 E N -0.377 119.891 120.200 0.114 0.000 2.204 12 E HA -0.088 4.258 4.350 -0.007 0.000 0.194 12 E C 0.636 177.438 176.600 0.337 0.000 0.989 12 E CA 0.945 57.455 56.400 0.183 0.000 0.824 12 E CB -0.110 29.686 29.700 0.160 0.000 0.756 12 E HN 0.749 nan 8.360 nan 0.000 0.477 13 W N 1.119 122.420 121.300 0.003 0.000 2.942 13 W HA 0.125 4.783 4.660 -0.004 0.000 0.263 13 W C 1.836 178.344 176.519 -0.019 0.000 1.296 13 W CA -0.559 56.776 57.345 -0.016 0.000 1.504 13 W CB -0.492 28.956 29.460 -0.020 0.000 1.096 13 W HN 0.032 nan 8.180 nan 0.000 0.639 14 N N 0.675 119.502 118.700 0.212 0.000 2.396 14 N HA -0.115 4.621 4.740 -0.007 0.000 0.180 14 N C 1.169 176.718 175.510 0.065 0.000 1.028 14 N CA 1.057 54.182 53.050 0.125 0.000 0.893 14 N CB 0.189 38.758 38.487 0.135 0.000 0.967 14 N HN 0.345 nan 8.380 nan 0.000 0.440 15 E N 0.012 120.253 120.200 0.069 0.000 2.190 15 E HA 0.004 4.350 4.350 -0.007 0.000 0.191 15 E C 1.192 177.784 176.600 -0.013 0.000 0.978 15 E CA 0.551 56.969 56.400 0.032 0.000 0.839 15 E CB 0.154 29.883 29.700 0.048 0.000 0.787 15 E HN 0.262 nan 8.360 nan 0.000 0.473 16 K N 0.750 121.128 120.400 -0.037 0.000 2.487 16 K HA 0.052 4.368 4.320 -0.007 0.000 0.192 16 K C 0.225 176.713 176.600 -0.186 0.000 1.027 16 K CA 0.065 56.273 56.287 -0.131 0.000 1.054 16 K CB -0.025 32.333 32.500 -0.238 0.000 0.824 16 K HN 0.113 nan 8.250 nan 0.000 0.510 17 N N 0.894 119.502 118.700 -0.154 0.000 2.780 17 N HA -0.158 4.577 4.740 -0.007 0.000 0.248 17 N C -1.268 174.040 175.510 -0.336 0.000 1.102 17 N CA -0.096 52.830 53.050 -0.207 0.000 0.697 17 N CB -0.736 37.642 38.487 -0.181 0.000 1.028 17 N HN 0.110 nan 8.380 nan 0.000 0.554 18 L N 1.081 122.100 121.223 -0.339 0.000 2.322 18 L HA 0.479 4.815 4.340 -0.007 0.000 0.281 18 L C 0.199 176.945 176.870 -0.207 0.000 1.014 18 L CA -0.748 53.826 54.840 -0.443 0.000 0.815 18 L CB 1.050 42.583 42.059 -0.876 0.000 1.247 18 L HN -0.016 nan 8.230 nan 0.000 0.421 19 F N 1.690 121.531 119.950 -0.182 0.000 2.541 19 F HA 0.021 4.543 4.527 -0.007 0.000 0.378 19 F C 1.418 177.207 175.800 -0.018 0.000 1.068 19 F CA 0.099 57.936 58.000 -0.272 0.000 1.199 19 F CB 0.991 39.607 39.000 -0.640 0.000 1.091 19 F HN 0.602 nan 8.300 nan 0.000 0.555 20 T N 1.720 116.483 114.554 0.349 0.000 2.980 20 T HA 0.241 4.587 4.350 -0.007 0.000 0.239 20 T C 1.682 176.569 174.700 0.312 0.000 1.011 20 T CA 0.579 62.908 62.100 0.382 0.000 1.171 20 T CB -0.458 68.600 68.868 0.317 0.000 0.873 20 T HN 0.943 nan 8.240 nan 0.000 0.431 21 G N 1.044 110.100 108.800 0.427 0.000 2.602 21 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.310 21 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.310 21 G C 0.543 175.621 174.900 0.297 0.000 1.183 21 G CA 0.598 45.922 45.100 0.374 0.000 0.979 21 G HN 0.451 nan 8.290 nan 0.000 0.545 22 W N 1.469 122.686 121.300 -0.137 0.000 3.197 22 W HA 0.504 5.160 4.660 -0.007 0.000 0.274 22 W C 1.302 177.768 176.519 -0.088 0.000 1.297 22 W CA 0.050 57.318 57.345 -0.129 0.000 1.662 22 W CB -0.728 28.630 29.460 -0.169 0.000 1.106 22 W HN 0.361 nan 8.180 nan 0.000 0.663 23 V N 2.002 121.963 119.914 0.079 0.000 2.694 23 V HA -0.146 3.970 4.120 -0.007 0.000 0.306 23 V C 0.491 176.494 176.094 -0.152 0.000 1.054 23 V CA 0.074 62.337 62.300 -0.062 0.000 1.161 23 V CB 0.409 32.069 31.823 -0.271 0.000 0.916 23 V HN -0.148 nan 8.190 nan 0.000 0.490 24 D N 4.204 124.520 120.400 -0.139 0.000 2.608 24 D HA 0.209 4.845 4.640 -0.007 0.000 0.224 24 D C -0.067 176.090 176.300 -0.238 0.000 1.123 24 D CA 0.041 53.954 54.000 -0.144 0.000 1.030 24 D CB 0.094 40.843 40.800 -0.085 0.000 1.093 24 D HN 0.308 nan 8.370 nan 0.000 0.497 25 V N 2.448 122.163 119.914 -0.331 0.000 2.775 25 V HA 0.153 4.269 4.120 -0.007 0.000 0.299 25 V C 0.920 176.881 176.094 -0.221 0.000 1.062 25 V CA -0.313 61.746 62.300 -0.402 0.000 1.063 25 V CB 1.341 32.830 31.823 -0.557 0.000 0.994 25 V HN 0.254 nan 8.190 nan 0.000 0.483 26 K N 2.080 122.379 120.400 -0.169 0.000 2.087 26 K HA 0.496 4.811 4.320 -0.007 0.000 0.255 26 K C -0.681 175.870 176.600 -0.082 0.000 0.988 26 K CA -0.736 55.485 56.287 -0.109 0.000 0.915 26 K CB 1.099 33.557 32.500 -0.069 0.000 1.043 26 K HN 0.352 nan 8.250 nan 0.000 0.457 27 L N 1.805 122.979 121.223 -0.080 0.000 2.461 27 L HA 0.065 4.401 4.340 -0.007 0.000 0.272 27 L C 0.181 177.046 176.870 -0.008 0.000 1.197 27 L CA 0.756 55.566 54.840 -0.051 0.000 0.836 27 L CB 0.855 42.884 42.059 -0.049 0.000 1.105 27 L HN 0.783 nan 8.230 nan 0.000 0.477 28 S N 2.150 117.861 115.700 0.018 0.000 2.681 28 S HA 0.528 4.994 4.470 -0.007 0.000 0.270 28 S C 1.193 175.807 174.600 0.023 0.000 1.209 28 S CA -0.246 57.971 58.200 0.030 0.000 0.988 28 S CB 0.903 64.131 63.200 0.046 0.000 1.006 28 S HN 0.731 nan 8.310 nan 0.000 0.558 29 A N 0.573 123.407 122.820 0.023 0.000 1.978 29 A HA -0.128 4.188 4.320 -0.007 0.000 0.220 29 A C 2.125 179.722 177.584 0.022 0.000 1.170 29 A CA 1.860 53.909 52.037 0.020 0.000 0.636 29 A CB -0.892 18.119 19.000 0.019 0.000 0.810 29 A HN 0.901 nan 8.150 nan 0.000 0.448 30 K N -0.659 119.757 120.400 0.027 0.000 2.097 30 K HA -0.066 4.250 4.320 -0.007 0.000 0.205 30 K C 2.031 178.652 176.600 0.034 0.000 1.050 30 K CA 1.166 57.471 56.287 0.029 0.000 0.938 30 K CB -0.446 32.074 32.500 0.033 0.000 0.718 30 K HN 0.388 nan 8.250 nan 0.000 0.442 31 G N 0.924 109.747 108.800 0.038 0.000 2.414 31 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.215 31 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.215 31 G C 1.294 176.214 174.900 0.033 0.000 1.188 31 G CA 0.579 45.706 45.100 0.045 0.000 0.783 31 G HN 0.389 nan 8.290 nan 0.000 0.537 32 Q N 0.028 119.841 119.800 0.021 0.000 2.077 32 Q HA -0.225 4.111 4.340 -0.007 0.000 0.206 32 Q C 2.745 178.757 176.000 0.020 0.000 0.989 32 Q CA 1.786 57.599 55.803 0.016 0.000 0.853 32 Q CB -0.297 28.447 28.738 0.011 0.000 0.907 32 Q HN 0.605 nan 8.270 nan 0.000 0.418 33 Q N 0.554 120.366 119.800 0.022 0.000 2.135 33 Q HA -0.198 4.138 4.340 -0.007 0.000 0.204 33 Q C 1.887 177.901 176.000 0.025 0.000 0.981 33 Q CA 1.418 57.234 55.803 0.021 0.000 0.856 33 Q CB -0.061 28.690 28.738 0.021 0.000 0.902 33 Q HN 0.463 nan 8.270 nan 0.000 0.425 34 E N 0.684 120.902 120.200 0.029 0.000 2.046 34 E HA -0.135 4.210 4.350 -0.007 0.000 0.190 34 E C 2.141 178.762 176.600 0.035 0.000 0.982 34 E CA 0.807 57.228 56.400 0.034 0.000 0.800 34 E CB -0.189 29.537 29.700 0.043 0.000 0.756 34 E HN 0.362 nan 8.360 nan 0.000 0.449 35 A N 2.120 124.961 122.820 0.035 0.000 1.873 35 A HA -0.205 4.111 4.320 -0.007 0.000 0.218 35 A C 2.504 180.104 177.584 0.027 0.000 1.193 35 A CA 2.128 54.184 52.037 0.032 0.000 0.629 35 A CB -0.880 18.135 19.000 0.024 0.000 0.826 35 A HN 0.295 nan 8.150 nan 0.000 0.447 36 A N -0.167 122.667 122.820 0.024 0.000 1.917 36 A HA -0.223 4.093 4.320 -0.007 0.000 0.219 36 A C 2.176 179.775 177.584 0.026 0.000 1.182 36 A CA 2.469 54.520 52.037 0.023 0.000 0.633 36 A CB -0.495 18.518 19.000 0.021 0.000 0.819 36 A HN 0.542 nan 8.150 nan 0.000 0.448 37 R N 0.265 120.781 120.500 0.027 0.000 2.120 37 R HA -0.020 4.316 4.340 -0.007 0.000 0.234 37 R C 1.989 178.308 176.300 0.032 0.000 1.123 37 R CA 1.962 58.078 56.100 0.027 0.000 0.975 37 R CB -0.816 29.499 30.300 0.025 0.000 0.866 37 R HN 0.392 nan 8.270 nan 0.000 0.446 38 A N -0.282 122.559 122.820 0.034 0.000 1.872 38 A HA 0.066 4.382 4.320 -0.007 0.000 0.214 38 A C 2.434 180.038 177.584 0.034 0.000 1.187 38 A CA 1.369 53.429 52.037 0.039 0.000 0.614 38 A CB -1.400 17.624 19.000 0.041 0.000 0.826 38 A HN 0.510 nan 8.150 nan 0.000 0.442 39 G N -0.684 108.134 108.800 0.030 0.000 2.450 39 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.220 39 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.220 39 G C 1.463 176.385 174.900 0.036 0.000 1.130 39 G CA 1.113 46.230 45.100 0.029 0.000 0.760 39 G HN 0.645 nan 8.290 nan 0.000 0.557 40 E N -0.360 119.861 120.200 0.035 0.000 2.072 40 E HA 0.005 4.351 4.350 -0.007 0.000 0.191 40 E C 2.515 179.135 176.600 0.034 0.000 0.985 40 E CA 0.360 56.782 56.400 0.036 0.000 0.801 40 E CB -0.122 29.598 29.700 0.032 0.000 0.750 40 E HN 0.433 nan 8.360 nan 0.000 0.452 41 L N 0.541 121.783 121.223 0.032 0.000 2.201 41 L HA -0.151 4.185 4.340 -0.007 0.000 0.212 41 L C 2.271 179.152 176.870 0.018 0.000 1.105 41 L CA 0.466 55.324 54.840 0.030 0.000 0.775 41 L CB -0.096 41.988 42.059 0.042 0.000 0.913 41 L HN 0.204 nan 8.230 nan 0.000 0.440 42 L N -0.549 120.684 121.223 0.017 0.000 2.044 42 L HA -0.207 4.129 4.340 -0.007 0.000 0.205 42 L C 2.678 179.533 176.870 -0.024 0.000 1.075 42 L CA 1.221 56.056 54.840 -0.007 0.000 0.747 42 L CB -0.508 41.559 42.059 0.013 0.000 0.903 42 L HN 0.212 nan 8.230 nan 0.000 0.435 43 K N 0.535 120.958 120.400 0.038 0.000 1.985 43 K HA -0.255 4.061 4.320 -0.007 0.000 0.210 43 K C 2.087 178.722 176.600 0.058 0.000 1.047 43 K CA 1.806 58.151 56.287 0.096 0.000 0.932 43 K CB -0.082 32.483 32.500 0.108 0.000 0.716 43 K HN 0.237 nan 8.250 nan 0.000 0.439 44 E N 0.309 120.530 120.200 0.035 0.000 2.118 44 E HA -0.190 4.156 4.350 -0.007 0.000 0.195 44 E C 1.043 177.641 176.600 -0.004 0.000 0.992 44 E CA 1.315 57.730 56.400 0.025 0.000 0.804 44 E CB 0.204 29.918 29.700 0.023 0.000 0.741 44 E HN 0.031 nan 8.360 nan 0.000 0.458 45 K N 0.528 120.908 120.400 -0.033 0.000 2.437 45 K HA 0.089 4.405 4.320 -0.007 0.000 0.198 45 K C -0.333 176.179 176.600 -0.146 0.000 1.024 45 K CA 0.115 56.368 56.287 -0.057 0.000 1.148 45 K CB 0.226 32.714 32.500 -0.020 0.000 0.860 45 K HN 0.080 nan 8.250 nan 0.000 0.515 46 K N -0.557 119.695 120.400 -0.246 0.000 3.077 46 K HA -0.157 4.159 4.320 -0.007 0.000 0.264 46 K C -0.877 175.166 176.600 -0.928 0.000 1.008 46 K CA 0.309 56.230 56.287 -0.610 0.000 0.740 46 K CB -1.931 30.442 32.500 -0.212 0.000 1.273 46 K HN -0.092 nan 8.250 nan 0.000 0.477 47 V N 1.787 121.272 119.914 -0.715 0.000 2.328 47 V HA 0.239 4.355 4.120 -0.007 0.000 0.278 47 V C -0.327 175.535 176.094 -0.386 0.000 1.021 47 V CA -0.383 61.665 62.300 -0.420 0.000 0.838 47 V CB 0.373 32.110 31.823 -0.144 0.000 0.999 47 V HN 0.185 nan 8.190 nan 0.000 0.447 48 Y N 5.750 126.070 120.300 0.033 0.000 2.721 48 Y HA 0.375 4.921 4.550 -0.007 0.000 0.328 48 Y C -2.189 173.707 175.900 -0.007 0.000 1.003 48 Y CA -2.846 55.263 58.100 0.016 0.000 1.275 48 Y CB 1.117 39.601 38.460 0.040 0.000 1.097 48 Y HN 0.507 nan 8.280 nan 0.000 0.514 49 P HA -0.017 nan 4.420 nan 0.000 0.265 49 P C -0.016 177.246 177.300 -0.064 0.000 1.222 49 P CA 0.420 63.526 63.100 0.010 0.000 0.767 49 P CB 0.803 32.486 31.700 -0.028 0.000 0.801 50 D N 1.640 122.027 120.400 -0.022 0.000 2.249 50 D HA 0.011 4.647 4.640 -0.007 0.000 0.205 50 D C 0.709 176.954 176.300 -0.092 0.000 0.962 50 D CA 0.924 54.900 54.000 -0.041 0.000 0.860 50 D CB 0.510 41.339 40.800 0.049 0.000 0.955 50 D HN 0.193 nan 8.370 nan 0.000 0.505 51 V N 0.115 119.992 119.914 -0.063 0.000 3.147 51 V HA 0.557 4.673 4.120 -0.007 0.000 0.306 51 V C -2.144 173.904 176.094 -0.075 0.000 1.209 51 V CA -0.965 61.286 62.300 -0.082 0.000 1.023 51 V CB 2.796 34.603 31.823 -0.027 0.000 1.059 51 V HN -0.084 nan 8.190 nan 0.000 0.435 52 L N 4.609 125.726 121.223 -0.176 0.000 2.408 52 L HA 0.738 5.074 4.340 -0.007 0.000 0.268 52 L C -1.947 174.756 176.870 -0.278 0.000 0.986 52 L CA -0.114 54.650 54.840 -0.128 0.000 0.820 52 L CB 2.080 44.077 42.059 -0.103 0.000 1.303 52 L HN 0.721 nan 8.230 nan 0.000 0.411 53 Y N 3.039 123.373 120.300 0.057 0.000 2.331 53 Y HA 0.621 5.166 4.550 -0.007 0.000 0.334 53 Y C 0.560 176.502 175.900 0.070 0.000 0.960 53 Y CA -0.259 57.905 58.100 0.107 0.000 1.130 53 Y CB 2.154 40.721 38.460 0.180 0.000 1.164 53 Y HN 0.752 nan 8.280 nan 0.000 0.458 54 T N -1.458 113.185 114.554 0.148 0.000 2.735 54 T HA 0.761 5.107 4.350 -0.007 0.000 0.262 54 T C 0.325 175.076 174.700 0.086 0.000 0.955 54 T CA -0.367 61.788 62.100 0.090 0.000 1.022 54 T CB 1.116 70.006 68.868 0.037 0.000 1.455 54 T HN 0.523 nan 8.240 nan 0.000 0.583 55 S N -0.740 115.011 115.700 0.084 0.000 2.753 55 S HA 0.512 4.978 4.470 -0.007 0.000 0.302 55 S C 0.387 175.009 174.600 0.037 0.000 1.104 55 S CA -1.037 57.209 58.200 0.078 0.000 0.968 55 S CB 0.836 64.201 63.200 0.274 0.000 1.278 55 S HN 0.700 nan 8.310 nan 0.000 0.549 56 K N -0.015 120.385 120.400 -0.001 0.000 2.437 56 K HA 0.382 4.698 4.320 -0.007 0.000 0.205 56 K C -0.731 175.829 176.600 -0.066 0.000 1.026 56 K CA -0.023 56.233 56.287 -0.053 0.000 1.153 56 K CB -0.322 32.109 32.500 -0.115 0.000 0.863 56 K HN 0.454 nan 8.250 nan 0.000 0.502 57 L N 0.437 121.667 121.223 0.012 0.000 2.289 57 L HA 0.172 4.508 4.340 -0.007 0.000 0.285 57 L C 1.336 178.218 176.870 0.021 0.000 1.049 57 L CA -0.367 54.488 54.840 0.025 0.000 0.804 57 L CB 1.808 43.925 42.059 0.096 0.000 1.195 57 L HN -0.000 nan 8.230 nan 0.000 0.428 58 S N 1.951 117.626 115.700 -0.041 0.000 2.359 58 S HA -0.214 4.252 4.470 -0.007 0.000 0.224 58 S C 1.853 176.396 174.600 -0.095 0.000 1.035 58 S CA 1.885 60.046 58.200 -0.065 0.000 1.018 58 S CB -0.254 62.900 63.200 -0.077 0.000 0.876 58 S HN 0.724 nan 8.310 nan 0.000 0.448 59 R N 1.880 122.288 120.500 -0.154 0.000 2.159 59 R HA 0.042 4.378 4.340 -0.007 0.000 0.237 59 R C 2.177 178.295 176.300 -0.303 0.000 1.131 59 R CA 1.286 57.205 56.100 -0.302 0.000 0.982 59 R CB -0.569 29.409 30.300 -0.537 0.000 0.868 59 R HN 0.378 nan 8.270 nan 0.000 0.453 60 A N 1.610 124.325 122.820 -0.174 0.000 1.903 60 A HA 0.089 4.405 4.320 -0.007 0.000 0.213 60 A C 2.203 179.761 177.584 -0.043 0.000 1.185 60 A CA 0.711 52.693 52.037 -0.091 0.000 0.628 60 A CB -0.227 18.705 19.000 -0.114 0.000 0.830 60 A HN 0.235 nan 8.150 nan 0.000 0.446 61 I N -0.657 119.892 120.570 -0.035 0.000 2.353 61 I HA -0.251 3.915 4.170 -0.007 0.000 0.248 61 I C 2.717 178.815 176.117 -0.032 0.000 1.119 61 I CA 1.146 62.430 61.300 -0.027 0.000 1.417 61 I CB -0.369 37.614 38.000 -0.028 0.000 1.078 61 I HN 0.419 nan 8.210 nan 0.000 0.421 62 Q N 0.290 120.063 119.800 -0.045 0.000 2.079 62 Q HA -0.163 4.173 4.340 -0.007 0.000 0.200 62 Q C 2.238 178.224 176.000 -0.023 0.000 0.974 62 Q CA 2.049 57.829 55.803 -0.038 0.000 0.840 62 Q CB -0.064 28.644 28.738 -0.051 0.000 0.898 62 Q HN 0.469 nan 8.270 nan 0.000 0.430 63 T N 0.699 115.241 114.554 -0.021 0.000 2.788 63 T HA -0.179 4.167 4.350 -0.007 0.000 0.268 63 T C 1.765 176.466 174.700 0.002 0.000 1.044 63 T CA 1.169 63.271 62.100 0.004 0.000 1.139 63 T CB -0.265 68.621 68.868 0.031 0.000 0.867 63 T HN 0.387 nan 8.240 nan 0.000 0.454 64 A N 2.447 125.262 122.820 -0.007 0.000 1.835 64 A HA -0.153 4.162 4.320 -0.007 0.000 0.215 64 A C 2.120 179.695 177.584 -0.016 0.000 1.199 64 A CA 1.866 53.897 52.037 -0.011 0.000 0.615 64 A CB -1.060 17.930 19.000 -0.016 0.000 0.838 64 A HN 0.629 nan 8.150 nan 0.000 0.444 65 N N -0.295 118.395 118.700 -0.017 0.000 2.184 65 N HA -0.180 4.556 4.740 -0.007 0.000 0.190 65 N C 1.581 177.087 175.510 -0.006 0.000 1.011 65 N CA 1.599 54.641 53.050 -0.014 0.000 0.867 65 N CB -0.389 38.090 38.487 -0.013 0.000 0.993 65 N HN 0.568 nan 8.380 nan 0.000 0.433 66 I N 0.723 121.291 120.570 -0.003 0.000 2.339 66 I HA -0.096 4.070 4.170 -0.007 0.000 0.245 66 I C 2.518 178.639 176.117 0.008 0.000 1.096 66 I CA 0.528 61.831 61.300 0.005 0.000 1.408 66 I CB -0.320 37.684 38.000 0.007 0.000 1.092 66 I HN 0.083 nan 8.210 nan 0.000 0.423 67 A N 1.069 123.893 122.820 0.008 0.000 1.883 67 A HA -0.145 4.171 4.320 -0.007 0.000 0.217 67 A C 2.228 179.816 177.584 0.006 0.000 1.186 67 A CA 1.500 53.544 52.037 0.011 0.000 0.624 67 A CB -0.995 18.013 19.000 0.013 0.000 0.822 67 A HN 0.404 nan 8.150 nan 0.000 0.444 68 L N -0.313 120.903 121.223 -0.011 0.000 2.622 68 L HA -0.053 4.283 4.340 -0.007 0.000 0.233 68 L C 2.411 179.273 176.870 -0.013 0.000 1.156 68 L CA 0.715 55.538 54.840 -0.029 0.000 0.866 68 L CB -0.242 41.774 42.059 -0.071 0.000 0.980 68 L HN 0.540 nan 8.230 nan 0.000 0.448 69 E N 0.715 120.917 120.200 0.004 0.000 2.190 69 E HA -0.117 4.229 4.350 -0.007 0.000 0.191 69 E C 1.578 178.195 176.600 0.029 0.000 0.978 69 E CA 0.637 57.047 56.400 0.017 0.000 0.839 69 E CB 0.402 30.113 29.700 0.017 0.000 0.787 69 E HN 0.288 nan 8.360 nan 0.000 0.473 70 K N 0.076 120.493 120.400 0.028 0.000 2.432 70 K HA 0.077 4.393 4.320 -0.007 0.000 0.196 70 K C 1.532 178.161 176.600 0.049 0.000 1.038 70 K CA 0.743 57.052 56.287 0.036 0.000 0.986 70 K CB 0.315 32.835 32.500 0.032 0.000 0.782 70 K HN 0.080 nan 8.250 nan 0.000 0.485 71 A N 0.803 123.652 122.820 0.049 0.000 2.267 71 A HA 0.061 4.377 4.320 -0.007 0.000 0.213 71 A C -0.175 177.457 177.584 0.079 0.000 1.192 71 A CA 0.329 52.410 52.037 0.074 0.000 0.851 71 A CB 0.167 19.202 19.000 0.059 0.000 0.881 71 A HN 0.239 nan 8.150 nan 0.000 0.494 72 D N -1.628 118.808 120.400 0.060 0.000 3.079 72 D HA -0.155 4.481 4.640 -0.007 0.000 0.214 72 D C 0.624 176.973 176.300 0.082 0.000 1.145 72 D CA 1.131 55.181 54.000 0.083 0.000 0.958 72 D CB -0.843 40.019 40.800 0.103 0.000 1.117 72 D HN 0.549 nan 8.370 nan 0.000 0.416 73 R N 0.180 120.650 120.500 -0.050 0.000 2.721 73 R HA 0.190 4.526 4.340 -0.007 0.000 0.296 73 R C 1.180 177.227 176.300 -0.421 0.000 1.174 73 R CA -0.468 55.423 56.100 -0.348 0.000 1.129 73 R CB 0.121 30.212 30.300 -0.348 0.000 1.316 73 R HN 0.105 nan 8.270 nan 0.000 0.571 74 L N 1.221 122.360 121.223 -0.141 0.000 2.633 74 L HA -0.094 4.242 4.340 -0.007 0.000 0.235 74 L C 1.654 178.521 176.870 -0.004 0.000 1.163 74 L CA 1.157 55.964 54.840 -0.056 0.000 0.859 74 L CB -0.427 41.654 42.059 0.038 0.000 0.973 74 L HN 0.478 nan 8.230 nan 0.000 0.451 75 W N -0.386 120.914 121.300 0.000 0.000 2.872 75 W HA 0.246 4.902 4.660 -0.007 0.000 0.266 75 W C 0.875 177.389 176.519 -0.009 0.000 1.276 75 W CA -0.588 56.754 57.345 -0.006 0.000 1.471 75 W CB -1.067 28.388 29.460 -0.008 0.000 1.071 75 W HN 0.055 nan 8.180 nan 0.000 0.619 76 I N 2.761 122.920 120.570 -0.686 0.000 2.932 76 I HA 0.091 4.257 4.170 -0.007 0.000 0.295 76 I C -1.612 174.415 176.117 -0.150 0.000 1.227 76 I CA -1.436 59.520 61.300 -0.573 0.000 1.429 76 I CB -0.417 37.161 38.000 -0.702 0.000 1.339 76 I HN -0.324 nan 8.210 nan 0.000 0.589 77 P HA 0.092 nan 4.420 nan 0.000 0.269 77 P C -0.808 176.413 177.300 -0.131 0.000 1.215 77 P CA -0.186 62.884 63.100 -0.049 0.000 0.780 77 P CB 1.634 33.320 31.700 -0.023 0.000 0.898 78 V N 2.539 122.381 119.914 -0.120 0.000 2.623 78 V HA 0.405 4.521 4.120 -0.007 0.000 0.304 78 V C -1.179 174.826 176.094 -0.148 0.000 1.054 78 V CA -0.604 61.599 62.300 -0.162 0.000 0.882 78 V CB 1.705 33.466 31.823 -0.103 0.000 1.002 78 V HN 0.518 nan 8.190 nan 0.000 0.424 79 N N 5.406 123.963 118.700 -0.239 0.000 2.319 79 N HA 0.736 5.472 4.740 -0.007 0.000 0.305 79 N C -1.183 174.348 175.510 0.035 0.000 1.103 79 N CA -0.865 52.128 53.050 -0.095 0.000 0.815 79 N CB 1.758 40.181 38.487 -0.106 0.000 1.288 79 N HN 0.627 nan 8.380 nan 0.000 0.493 80 R N 0.479 121.033 120.500 0.090 0.000 2.686 80 R HA 0.751 5.087 4.340 -0.007 0.000 0.286 80 R C -1.189 175.126 176.300 0.025 0.000 0.969 80 R CA -0.885 55.252 56.100 0.062 0.000 0.898 80 R CB 2.160 32.474 30.300 0.023 0.000 1.183 80 R HN 0.467 nan 8.270 nan 0.000 0.456 81 S N 1.700 117.335 115.700 -0.109 0.000 2.566 81 S HA 0.171 4.637 4.470 -0.007 0.000 0.273 81 S C 0.590 175.105 174.600 -0.142 0.000 1.157 81 S CA -0.898 57.177 58.200 -0.209 0.000 0.938 81 S CB 0.647 63.316 63.200 -0.884 0.000 1.087 81 S HN 0.819 nan 8.310 nan 0.000 0.474 82 W N 5.344 126.589 121.300 -0.091 0.000 2.341 82 W HA -0.156 4.500 4.660 -0.007 0.000 0.283 82 W C 0.734 177.154 176.519 -0.165 0.000 1.215 82 W CA 0.943 58.221 57.345 -0.111 0.000 1.211 82 W CB -0.732 28.721 29.460 -0.011 0.000 1.131 82 W HN 0.702 nan 8.180 nan 0.000 0.552 83 R N 0.856 120.756 120.500 -1.000 0.000 2.328 83 R HA 0.005 4.341 4.340 -0.007 0.000 0.207 83 R C 2.017 178.045 176.300 -0.453 0.000 1.056 83 R CA 0.908 56.409 56.100 -0.999 0.000 1.016 83 R CB -0.323 29.397 30.300 -0.967 0.000 0.872 83 R HN 0.292 nan 8.270 nan 0.000 0.471 84 L N 0.020 121.059 121.223 -0.307 0.000 2.616 84 L HA 0.090 4.426 4.340 -0.007 0.000 0.229 84 L C 0.086 176.963 176.870 0.010 0.000 1.110 84 L CA -0.322 54.458 54.840 -0.100 0.000 0.884 84 L CB -0.033 42.005 42.059 -0.034 0.000 1.115 84 L HN 0.053 nan 8.230 nan 0.000 0.481 85 N N 1.259 119.884 118.700 -0.125 0.000 2.239 85 N HA -0.098 4.638 4.740 -0.007 0.000 0.225 85 N C 0.262 175.673 175.510 -0.165 0.000 1.283 85 N CA 0.304 53.168 53.050 -0.311 0.000 0.868 85 N CB 0.252 38.337 38.487 -0.670 0.000 1.098 85 N HN 0.087 nan 8.380 nan 0.000 0.436 86 E N 0.372 120.338 120.200 -0.390 0.000 2.342 86 E HA 0.089 4.435 4.350 -0.007 0.000 0.257 86 E C -0.173 176.559 176.600 0.221 0.000 1.150 86 E CA -0.647 55.721 56.400 -0.054 0.000 0.926 86 E CB 0.656 30.291 29.700 -0.108 0.000 1.074 86 E HN 0.295 nan 8.360 nan 0.000 0.449 87 R N 2.698 123.274 120.500 0.126 0.000 2.502 87 R HA -0.074 4.261 4.340 -0.007 0.000 0.292 87 R C -0.425 175.908 176.300 0.056 0.000 0.998 87 R CA -0.100 56.032 56.100 0.053 0.000 1.056 87 R CB -0.105 30.113 30.300 -0.137 0.000 0.939 87 R HN 0.677 nan 8.270 nan 0.000 0.411 88 H N 4.281 123.244 119.070 -0.178 0.000 2.928 88 H HA -0.117 4.434 4.556 -0.007 0.000 0.338 88 H C -0.413 174.757 175.328 -0.263 0.000 1.047 88 H CA 0.714 56.495 56.048 -0.446 0.000 1.435 88 H CB 0.536 29.692 29.762 -1.009 0.000 1.428 88 H HN 0.594 nan 8.280 nan 0.000 0.590 89 Y N 3.700 123.967 120.300 -0.055 0.000 2.457 89 Y HA 0.106 4.653 4.550 -0.006 0.000 0.263 89 Y C 1.730 177.612 175.900 -0.030 0.000 1.164 89 Y CA 0.741 58.803 58.100 -0.064 0.000 1.274 89 Y CB 0.095 38.501 38.460 -0.090 0.000 1.097 89 Y HN 1.069 nan 8.280 nan 0.000 0.523 90 G N 0.778 109.802 108.800 0.374 0.000 2.583 90 G HA2 -0.523 3.433 3.960 -0.007 0.000 0.292 90 G HA3 -0.523 3.433 3.960 -0.007 0.000 0.292 90 G C 0.939 175.915 174.900 0.125 0.000 1.203 90 G CA 0.779 45.972 45.100 0.155 0.000 0.987 90 G HN 0.369 nan 8.290 nan 0.000 0.554 91 D N -0.514 119.897 120.400 0.017 0.000 2.117 91 D HA 0.003 4.639 4.640 -0.007 0.000 0.197 91 D C 2.539 178.881 176.300 0.071 0.000 0.987 91 D CA 1.459 55.485 54.000 0.044 0.000 0.829 91 D CB -0.243 40.553 40.800 -0.006 0.000 0.961 91 D HN 0.283 nan 8.370 nan 0.000 0.460 92 L N 0.853 122.070 121.223 -0.010 0.000 2.651 92 L HA -0.040 4.295 4.340 -0.007 0.000 0.236 92 L C 0.452 177.336 176.870 0.023 0.000 1.173 92 L CA 1.192 56.015 54.840 -0.028 0.000 0.843 92 L CB -0.833 41.038 42.059 -0.314 0.000 0.964 92 L HN 0.191 nan 8.230 nan 0.000 0.454 93 Q N -0.596 119.249 119.800 0.076 0.000 2.296 93 Q HA 0.406 4.742 4.340 -0.007 0.000 0.262 93 Q C 0.966 176.917 176.000 -0.083 0.000 0.981 93 Q CA 0.468 56.323 55.803 0.086 0.000 0.905 93 Q CB 0.570 29.395 28.738 0.145 0.000 1.186 93 Q HN 0.355 nan 8.270 nan 0.000 0.399 94 G N 2.627 111.193 108.800 -0.390 0.000 2.203 94 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.231 94 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.231 94 G C -0.346 174.121 174.900 -0.721 0.000 1.058 94 G CA -0.168 44.088 45.100 -1.407 0.000 0.781 94 G HN 0.462 nan 8.290 nan 0.000 0.496 95 K N -0.349 119.829 120.400 -0.371 0.000 2.512 95 K HA 0.323 4.639 4.320 -0.007 0.000 0.263 95 K C -1.165 175.307 176.600 -0.213 0.000 0.966 95 K CA -1.038 55.147 56.287 -0.170 0.000 0.851 95 K CB 1.873 34.410 32.500 0.063 0.000 1.395 95 K HN 0.112 nan 8.250 nan 0.000 0.440 96 D N 1.857 122.151 120.400 -0.177 0.000 2.390 96 D HA 0.027 4.663 4.640 -0.007 0.000 0.249 96 D C 0.380 176.535 176.300 -0.241 0.000 1.144 96 D CA 0.393 54.255 54.000 -0.230 0.000 0.880 96 D CB 1.023 41.727 40.800 -0.159 0.000 1.182 96 D HN 0.372 nan 8.370 nan 0.000 0.451 97 K N 2.337 122.468 120.400 -0.447 0.000 2.211 97 K HA -0.097 4.219 4.320 -0.007 0.000 0.203 97 K C 1.659 178.190 176.600 -0.115 0.000 1.050 97 K CA 0.825 56.850 56.287 -0.437 0.000 0.945 97 K CB 0.177 32.364 32.500 -0.521 0.000 0.732 97 K HN 0.383 nan 8.250 nan 0.000 0.451 98 A N 1.346 124.074 122.820 -0.153 0.000 1.975 98 A HA -0.083 4.232 4.320 -0.007 0.000 0.215 98 A C 1.769 179.286 177.584 -0.112 0.000 1.170 98 A CA 0.852 52.799 52.037 -0.149 0.000 0.656 98 A CB -0.055 18.866 19.000 -0.131 0.000 0.821 98 A HN 0.196 nan 8.150 nan 0.000 0.449 99 E N -0.663 119.493 120.200 -0.072 0.000 2.107 99 E HA -0.092 4.254 4.350 -0.007 0.000 0.191 99 E C 1.784 178.385 176.600 0.002 0.000 0.982 99 E CA 1.396 57.768 56.400 -0.047 0.000 0.809 99 E CB -0.227 29.446 29.700 -0.044 0.000 0.756 99 E HN 0.500 nan 8.360 nan 0.000 0.459 100 T N 1.643 116.269 114.554 0.121 0.000 2.867 100 T HA -0.105 4.241 4.350 -0.007 0.000 0.268 100 T C 1.761 176.648 174.700 0.312 0.000 1.057 100 T CA 0.571 62.872 62.100 0.335 0.000 1.136 100 T CB -0.068 69.214 68.868 0.690 0.000 0.874 100 T HN 0.021 nan 8.240 nan 0.000 0.466 101 L N 1.034 122.282 121.223 0.042 0.000 2.179 101 L HA 0.165 4.501 4.340 -0.007 0.000 0.208 101 L C 1.988 178.800 176.870 -0.096 0.000 1.096 101 L CA 1.697 56.417 54.840 -0.201 0.000 0.779 101 L CB -0.356 41.291 42.059 -0.687 0.000 0.922 101 L HN -0.008 nan 8.230 nan 0.000 0.443 102 K N -0.489 119.855 120.400 -0.093 0.000 2.365 102 K HA -0.164 4.152 4.320 -0.007 0.000 0.199 102 K C 1.860 178.403 176.600 -0.095 0.000 1.045 102 K CA 1.023 57.259 56.287 -0.085 0.000 0.962 102 K CB 0.169 32.619 32.500 -0.083 0.000 0.759 102 K HN 0.327 nan 8.250 nan 0.000 0.469 103 K N 0.192 120.510 120.400 -0.136 0.000 2.121 103 K HA 0.038 4.354 4.320 -0.007 0.000 0.203 103 K C 1.309 177.706 176.600 -0.337 0.000 1.041 103 K CA 0.754 56.856 56.287 -0.308 0.000 0.969 103 K CB 0.115 32.299 32.500 -0.527 0.000 0.799 103 K HN -0.047 nan 8.250 nan 0.000 0.456 104 F N 0.780 120.801 119.950 0.118 0.000 2.746 104 F HA 0.322 4.847 4.527 -0.003 0.000 0.297 104 F C 0.954 176.792 175.800 0.063 0.000 1.113 104 F CA 0.174 58.240 58.000 0.109 0.000 1.367 104 F CB 1.004 40.109 39.000 0.174 0.000 1.111 104 F HN 0.331 nan 8.300 nan 0.000 0.590 105 G N 0.991 109.903 108.800 0.186 0.000 2.795 105 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.664 105 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.664 105 G C 0.318 175.300 174.900 0.136 0.000 1.381 105 G CA 0.001 45.164 45.100 0.105 0.000 0.853 105 G HN 0.288 nan 8.290 nan 0.000 0.545 106 E N -0.340 119.907 120.200 0.078 0.000 2.038 106 E HA -0.183 4.163 4.350 -0.007 0.000 0.195 106 E C 2.148 178.848 176.600 0.166 0.000 1.000 106 E CA 2.019 58.484 56.400 0.109 0.000 0.803 106 E CB -0.113 29.622 29.700 0.057 0.000 0.750 106 E HN 0.642 nan 8.360 nan 0.000 0.448 107 E N 0.100 120.354 120.200 0.091 0.000 2.023 107 E HA -0.253 4.093 4.350 -0.007 0.000 0.196 107 E C 2.000 178.588 176.600 -0.020 0.000 1.003 107 E CA 1.567 57.992 56.400 0.043 0.000 0.809 107 E CB -0.022 29.688 29.700 0.016 0.000 0.755 107 E HN -0.066 nan 8.360 nan 0.000 0.449 108 K N -0.221 120.141 120.400 -0.064 0.000 2.209 108 K HA -0.131 4.185 4.320 -0.007 0.000 0.204 108 K C 1.712 178.047 176.600 -0.442 0.000 1.048 108 K CA 0.990 57.074 56.287 -0.339 0.000 0.940 108 K CB -0.464 31.873 32.500 -0.273 0.000 0.729 108 K HN 0.184 nan 8.250 nan 0.000 0.451 109 F N 0.832 120.699 119.950 -0.139 0.000 2.084 109 F HA -0.150 4.375 4.527 -0.004 0.000 0.296 109 F C 1.718 177.542 175.800 0.040 0.000 1.111 109 F CA 1.498 59.525 58.000 0.044 0.000 1.224 109 F CB -0.439 38.653 39.000 0.154 0.000 0.991 109 F HN 0.081 nan 8.300 nan 0.000 0.471 110 N N 0.002 118.764 118.700 0.104 0.000 2.043 110 N HA -0.171 4.564 4.740 -0.007 0.000 0.193 110 N C 1.932 177.392 175.510 -0.083 0.000 1.037 110 N CA 2.124 55.181 53.050 0.013 0.000 0.851 110 N CB -1.029 37.509 38.487 0.084 0.000 1.027 110 N HN 0.284 nan 8.380 nan 0.000 0.422 111 T N 0.414 114.896 114.554 -0.121 0.000 2.665 111 T HA -0.162 4.184 4.350 -0.007 0.000 0.268 111 T C 1.377 176.025 174.700 -0.088 0.000 1.035 111 T CA 1.169 63.190 62.100 -0.132 0.000 1.151 111 T CB -0.370 68.378 68.868 -0.199 0.000 0.862 111 T HN 0.243 nan 8.240 nan 0.000 0.438 112 Y N 1.335 121.539 120.300 -0.159 0.000 2.403 112 Y HA 0.039 4.585 4.550 -0.007 0.000 0.291 112 Y C 2.499 178.271 175.900 -0.214 0.000 1.143 112 Y CA 0.273 58.246 58.100 -0.211 0.000 1.257 112 Y CB -0.365 37.935 38.460 -0.266 0.000 0.984 112 Y HN 0.181 nan 8.280 nan 0.000 0.550 113 R N -1.041 119.409 120.500 -0.082 0.000 2.146 113 R HA 0.112 4.448 4.340 -0.007 0.000 0.206 113 R C 1.335 177.619 176.300 -0.026 0.000 1.049 113 R CA 0.512 56.573 56.100 -0.065 0.000 1.029 113 R CB 0.326 30.541 30.300 -0.142 0.000 0.949 113 R HN 0.027 nan 8.270 nan 0.000 0.471 114 R N 0.320 120.809 120.500 -0.018 0.000 2.531 114 R HA 0.150 4.486 4.340 -0.007 0.000 0.316 114 R C 0.152 176.473 176.300 0.036 0.000 0.955 114 R CA 0.023 56.133 56.100 0.016 0.000 1.120 114 R CB 0.926 31.244 30.300 0.030 0.000 1.361 114 R HN 0.081 nan 8.270 nan 0.000 0.534 115 S N 0.034 115.746 115.700 0.020 0.000 2.564 115 S HA 0.100 4.566 4.470 -0.007 0.000 0.278 115 S C 0.958 175.613 174.600 0.090 0.000 1.333 115 S CA -0.551 57.678 58.200 0.049 0.000 1.048 115 S CB 0.763 63.971 63.200 0.013 0.000 0.900 115 S HN 0.169 nan 8.310 nan 0.000 0.505 116 F N 2.575 122.503 119.950 -0.038 0.000 2.098 116 F HA 0.044 4.566 4.527 -0.007 0.000 0.294 116 F C 1.484 177.256 175.800 -0.046 0.000 1.107 116 F CA 1.706 59.681 58.000 -0.041 0.000 1.234 116 F CB -0.621 38.361 39.000 -0.031 0.000 1.002 116 F HN 0.715 nan 8.300 nan 0.000 0.472 117 D N -0.513 119.793 120.400 -0.157 0.000 2.346 117 D HA 0.082 4.718 4.640 -0.007 0.000 0.206 117 D C 0.092 176.303 176.300 -0.149 0.000 1.001 117 D CA 0.396 54.246 54.000 -0.249 0.000 0.871 117 D CB -0.371 40.359 40.800 -0.117 0.000 0.943 117 D HN 0.076 nan 8.370 nan 0.000 0.518 118 V N 2.778 122.644 119.914 -0.080 0.000 2.368 118 V HA 0.306 4.422 4.120 -0.007 0.000 0.266 118 V C -2.115 173.942 176.094 -0.061 0.000 1.045 118 V CA -1.586 60.682 62.300 -0.054 0.000 0.899 118 V CB 0.668 32.482 31.823 -0.015 0.000 1.006 118 V HN 0.078 nan 8.190 nan 0.000 0.470 119 P HA 0.425 nan 4.420 nan 0.000 0.282 119 P C -2.726 174.494 177.300 -0.133 0.000 1.249 119 P CA -1.977 61.042 63.100 -0.134 0.000 0.806 119 P CB 1.290 32.894 31.700 -0.161 0.000 0.984 120 P HA 0.196 nan 4.420 nan 0.000 0.273 120 P C -2.390 174.664 177.300 -0.411 0.000 1.258 120 P CA -0.821 61.989 63.100 -0.483 0.000 0.802 120 P CB -1.249 30.230 31.700 -0.369 0.000 1.040 121 P HA 0.230 nan 4.420 nan 0.000 0.284 121 P C -2.335 174.854 177.300 -0.186 0.000 1.253 121 P CA -1.653 61.277 63.100 -0.284 0.000 0.800 121 P CB -0.589 30.947 31.700 -0.273 0.000 0.961 122 P HA -0.024 nan 4.420 nan 0.000 0.262 122 P C -0.174 177.076 177.300 -0.083 0.000 1.182 122 P CA 0.567 63.586 63.100 -0.135 0.000 0.761 122 P CB 0.507 32.133 31.700 -0.123 0.000 0.795 123 I N 2.570 123.101 120.570 -0.065 0.000 2.441 123 I HA 0.062 4.228 4.170 -0.007 0.000 0.287 123 I C 0.631 176.745 176.117 -0.005 0.000 1.049 123 I CA -0.428 60.877 61.300 0.008 0.000 1.381 123 I CB 0.414 38.474 38.000 0.100 0.000 1.409 123 I HN 0.284 nan 8.210 nan 0.000 0.523 124 D N 6.266 126.676 120.400 0.015 0.000 2.531 124 D HA -0.020 4.616 4.640 -0.007 0.000 0.239 124 D C 1.083 177.384 176.300 0.003 0.000 1.144 124 D CA 0.800 54.803 54.000 0.005 0.000 0.869 124 D CB 1.471 42.281 40.800 0.017 0.000 1.160 124 D HN 0.662 nan 8.370 nan 0.000 0.484 125 A N 3.501 126.313 122.820 -0.014 0.000 1.915 125 A HA -0.216 4.099 4.320 -0.007 0.000 0.220 125 A C 1.761 179.342 177.584 -0.005 0.000 1.198 125 A CA 1.859 53.885 52.037 -0.017 0.000 0.647 125 A CB -0.404 18.581 19.000 -0.024 0.000 0.825 125 A HN 0.530 nan 8.150 nan 0.000 0.456 126 S N -0.249 115.448 115.700 -0.006 0.000 2.577 126 S HA 0.373 4.838 4.470 -0.007 0.000 0.239 126 S C 0.146 174.737 174.600 -0.015 0.000 1.236 126 S CA 0.105 58.299 58.200 -0.009 0.000 1.233 126 S CB -0.139 63.053 63.200 -0.013 0.000 0.908 126 S HN 0.530 nan 8.310 nan 0.000 0.493 127 S N 2.384 118.080 115.700 -0.006 0.000 2.608 127 S HA 0.436 4.901 4.470 -0.007 0.000 0.291 127 S C -1.490 173.057 174.600 -0.088 0.000 1.146 127 S CA -1.759 56.424 58.200 -0.028 0.000 1.043 127 S CB 0.926 64.145 63.200 0.033 0.000 1.037 127 S HN 0.189 nan 8.310 nan 0.000 0.520 128 P HA -0.001 nan 4.420 nan 0.000 0.225 128 P C 0.311 177.336 177.300 -0.459 0.000 1.148 128 P CA 1.134 63.971 63.100 -0.439 0.000 0.779 128 P CB -0.111 31.177 31.700 -0.687 0.000 0.780 129 F N -0.548 119.473 119.950 0.117 0.000 2.654 129 F HA 0.201 4.723 4.527 -0.007 0.000 0.303 129 F C 1.279 177.147 175.800 0.113 0.000 1.099 129 F CA -0.666 57.420 58.000 0.143 0.000 1.270 129 F CB 0.353 39.470 39.000 0.194 0.000 1.024 129 F HN -0.163 nan 8.300 nan 0.000 0.548 130 S N 0.348 116.167 115.700 0.199 0.000 2.525 130 S HA 0.221 4.686 4.470 -0.007 0.000 0.278 130 S C 0.591 175.292 174.600 0.169 0.000 1.234 130 S CA -0.500 57.808 58.200 0.180 0.000 1.058 130 S CB 1.329 64.598 63.200 0.116 0.000 0.983 130 S HN 0.194 nan 8.310 nan 0.000 0.495 131 Q N 2.283 122.214 119.800 0.218 0.000 2.247 131 Q HA 0.267 4.602 4.340 -0.007 0.000 0.205 131 Q C -0.058 176.057 176.000 0.192 0.000 0.896 131 Q CA 0.182 56.135 55.803 0.250 0.000 0.950 131 Q CB -0.034 28.956 28.738 0.421 0.000 1.054 131 Q HN 0.633 nan 8.270 nan 0.000 0.482 132 K N 0.337 120.803 120.400 0.109 0.000 2.382 132 K HA 0.235 4.551 4.320 -0.007 0.000 0.286 132 K C 0.494 177.128 176.600 0.057 0.000 1.062 132 K CA 0.863 57.182 56.287 0.053 0.000 1.000 132 K CB -0.264 32.239 32.500 0.004 0.000 0.954 132 K HN 0.397 nan 8.250 nan 0.000 0.470 133 G N 3.311 112.150 108.800 0.065 0.000 2.179 133 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.220 133 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.220 133 G C -0.345 174.589 174.900 0.056 0.000 0.990 133 G CA -0.194 44.931 45.100 0.043 0.000 0.646 133 G HN 0.710 nan 8.290 nan 0.000 0.517 134 D N 0.485 120.964 120.400 0.131 0.000 2.488 134 D HA 0.308 4.944 4.640 -0.007 0.000 0.238 134 D C 1.401 177.695 176.300 -0.011 0.000 1.138 134 D CA 0.240 54.299 54.000 0.099 0.000 0.873 134 D CB 0.627 41.561 40.800 0.223 0.000 1.183 134 D HN 0.344 nan 8.370 nan 0.000 0.458 135 E N 2.181 122.333 120.200 -0.081 0.000 2.171 135 E HA -0.272 4.074 4.350 -0.007 0.000 0.197 135 E C 1.611 178.075 176.600 -0.227 0.000 0.997 135 E CA 0.884 57.197 56.400 -0.144 0.000 0.810 135 E CB 0.186 29.812 29.700 -0.122 0.000 0.738 135 E HN 0.463 nan 8.360 nan 0.000 0.467 136 R N -0.876 119.431 120.500 -0.323 0.000 2.280 136 R HA -0.106 4.230 4.340 -0.007 0.000 0.207 136 R C 0.437 176.374 176.300 -0.605 0.000 1.043 136 R CA 0.986 56.782 56.100 -0.507 0.000 1.006 136 R CB -0.179 29.710 30.300 -0.686 0.000 0.885 136 R HN 0.253 nan 8.270 nan 0.000 0.467 137 Y N 1.473 121.722 120.300 -0.084 0.000 2.713 137 Y HA 0.265 4.811 4.550 -0.007 0.000 0.269 137 Y C 0.677 176.502 175.900 -0.125 0.000 1.106 137 Y CA -0.904 57.138 58.100 -0.097 0.000 1.174 137 Y CB 0.829 39.237 38.460 -0.087 0.000 1.186 137 Y HN 0.080 nan 8.280 nan 0.000 0.555 138 K N -1.043 119.286 120.400 -0.118 0.000 2.444 138 K HA 0.078 4.394 4.320 -0.007 0.000 0.193 138 K C -0.197 176.281 176.600 -0.203 0.000 1.024 138 K CA 0.851 57.005 56.287 -0.222 0.000 1.077 138 K CB -0.119 32.148 32.500 -0.388 0.000 0.833 138 K HN 0.465 nan 8.250 nan 0.000 0.517 139 Y N 0.592 120.907 120.300 0.025 0.000 2.719 139 Y HA 0.275 4.821 4.550 -0.007 0.000 0.251 139 Y C -0.339 175.584 175.900 0.038 0.000 1.159 139 Y CA -1.181 56.937 58.100 0.029 0.000 1.166 139 Y CB 1.372 39.853 38.460 0.035 0.000 1.219 139 Y HN -0.177 nan 8.280 nan 0.000 0.551 140 V N 0.049 120.045 119.914 0.137 0.000 2.769 140 V HA 0.142 4.258 4.120 -0.007 0.000 0.312 140 V C -0.351 175.745 176.094 0.003 0.000 1.058 140 V CA -1.042 61.284 62.300 0.044 0.000 0.952 140 V CB 1.963 33.700 31.823 -0.144 0.000 1.019 140 V HN 0.058 nan 8.190 nan 0.000 0.445 141 D N 3.927 124.325 120.400 -0.003 0.000 2.412 141 D HA 0.139 4.775 4.640 -0.007 0.000 0.257 141 D C -1.583 174.674 176.300 -0.071 0.000 1.217 141 D CA -1.438 52.556 54.000 -0.010 0.000 0.897 141 D CB 1.648 42.456 40.800 0.014 0.000 1.132 141 D HN 0.189 nan 8.370 nan 0.000 0.493 142 P HA -0.147 nan 4.420 nan 0.000 0.217 142 P C 0.719 177.956 177.300 -0.104 0.000 1.148 142 P CA 1.036 64.088 63.100 -0.080 0.000 0.828 142 P CB 0.151 31.823 31.700 -0.046 0.000 0.783 143 N N -0.886 117.767 118.700 -0.078 0.000 2.459 143 N HA -0.063 4.673 4.740 -0.007 0.000 0.181 143 N C 1.497 176.951 175.510 -0.092 0.000 1.046 143 N CA 0.627 53.632 53.050 -0.076 0.000 0.904 143 N CB -0.304 38.156 38.487 -0.045 0.000 0.964 143 N HN 0.087 nan 8.380 nan 0.000 0.444 144 V N 1.106 120.955 119.914 -0.108 0.000 3.506 144 V HA 0.067 4.183 4.120 -0.007 0.000 0.263 144 V C 0.237 176.203 176.094 -0.214 0.000 1.203 144 V CA 0.177 62.424 62.300 -0.089 0.000 1.133 144 V CB -0.118 31.707 31.823 0.003 0.000 0.802 144 V HN 0.052 nan 8.190 nan 0.000 0.459 145 L N 3.926 124.950 121.223 -0.332 0.000 2.433 145 L HA 0.307 4.643 4.340 -0.007 0.000 0.275 145 L C -1.711 174.931 176.870 -0.380 0.000 1.128 145 L CA -1.948 52.630 54.840 -0.436 0.000 0.875 145 L CB 0.300 42.145 42.059 -0.356 0.000 1.171 145 L HN 0.189 nan 8.230 nan 0.000 0.463 146 P HA 0.050 nan 4.420 nan 0.000 0.268 146 P C -0.038 176.744 177.300 -0.862 0.000 1.204 146 P CA -0.143 62.615 63.100 -0.571 0.000 0.768 146 P CB 0.941 32.299 31.700 -0.569 0.000 0.842 147 E N 0.207 119.999 120.200 -0.681 0.000 2.474 147 E HA 0.062 4.408 4.350 -0.007 0.000 0.194 147 E C 0.466 176.571 176.600 -0.825 0.000 1.041 147 E CA 0.350 56.359 56.400 -0.651 0.000 0.874 147 E CB 0.513 30.013 29.700 -0.333 0.000 0.914 147 E HN 0.533 nan 8.360 nan 0.000 0.498 148 T N -0.884 113.160 114.554 -0.848 0.000 2.669 148 T HA 0.202 4.548 4.350 -0.007 0.000 0.305 148 T C -1.973 172.505 174.700 -0.370 0.000 1.838 148 T CA -0.703 61.110 62.100 -0.478 0.000 0.978 148 T CB 1.245 69.949 68.868 -0.273 0.000 1.851 148 T HN 0.020 nan 8.240 nan 0.000 0.503 149 E N -0.309 119.740 120.200 -0.252 0.000 2.422 149 E HA 0.597 4.943 4.350 -0.007 0.000 0.280 149 E C -1.646 174.819 176.600 -0.224 0.000 1.091 149 E CA -0.883 55.384 56.400 -0.221 0.000 0.849 149 E CB 2.039 31.634 29.700 -0.175 0.000 1.353 149 E HN 0.798 nan 8.360 nan 0.000 0.449 150 S N -0.031 115.544 115.700 -0.207 0.000 2.632 150 S HA 0.378 4.844 4.470 -0.007 0.000 0.289 150 S C 0.355 174.833 174.600 -0.203 0.000 1.115 150 S CA -0.783 57.288 58.200 -0.216 0.000 0.889 150 S CB 1.561 64.621 63.200 -0.233 0.000 1.116 150 S HN 0.562 nan 8.310 nan 0.000 0.486 151 L N 1.870 122.997 121.223 -0.161 0.000 2.043 151 L HA 0.027 4.363 4.340 -0.007 0.000 0.212 151 L C 2.602 179.355 176.870 -0.195 0.000 1.075 151 L CA 2.723 57.517 54.840 -0.076 0.000 0.752 151 L CB -1.426 40.695 42.059 0.103 0.000 0.891 151 L HN 0.981 nan 8.230 nan 0.000 0.432 152 A N -0.515 121.947 122.820 -0.597 0.000 1.859 152 A HA -0.237 4.079 4.320 -0.007 0.000 0.217 152 A C 2.166 179.545 177.584 -0.343 0.000 1.198 152 A CA 2.202 53.747 52.037 -0.820 0.000 0.629 152 A CB -1.106 17.239 19.000 -1.092 0.000 0.830 152 A HN 0.420 nan 8.150 nan 0.000 0.446 153 L N -0.211 120.846 121.223 -0.277 0.000 2.013 153 L HA -0.178 4.158 4.340 -0.007 0.000 0.212 153 L C 2.739 179.545 176.870 -0.106 0.000 1.073 153 L CA 1.790 56.530 54.840 -0.166 0.000 0.753 153 L CB -1.351 40.613 42.059 -0.158 0.000 0.890 153 L HN 0.251 nan 8.230 nan 0.000 0.432 154 V N 0.087 119.942 119.914 -0.097 0.000 2.278 154 V HA -0.340 3.776 4.120 -0.007 0.000 0.251 154 V C 2.465 178.516 176.094 -0.071 0.000 1.062 154 V CA 2.081 64.350 62.300 -0.052 0.000 1.038 154 V CB -0.521 31.284 31.823 -0.030 0.000 0.646 154 V HN 0.373 nan 8.190 nan 0.000 0.447 155 I N -0.060 120.469 120.570 -0.069 0.000 2.454 155 I HA -0.205 3.961 4.170 -0.007 0.000 0.254 155 I C 2.173 178.237 176.117 -0.088 0.000 1.156 155 I CA 1.352 62.609 61.300 -0.070 0.000 1.433 155 I CB -0.610 37.378 38.000 -0.020 0.000 1.082 155 I HN 0.342 nan 8.210 nan 0.000 0.432 156 D N 1.455 121.807 120.400 -0.081 0.000 2.144 156 D HA -0.141 4.495 4.640 -0.007 0.000 0.200 156 D C 2.135 178.401 176.300 -0.057 0.000 0.978 156 D CA 1.133 55.095 54.000 -0.064 0.000 0.833 156 D CB -0.015 40.751 40.800 -0.057 0.000 0.961 156 D HN 0.443 nan 8.370 nan 0.000 0.470 157 R N 0.185 120.637 120.500 -0.080 0.000 2.300 157 R HA 0.189 4.525 4.340 -0.007 0.000 0.199 157 R C 1.921 178.078 176.300 -0.238 0.000 0.920 157 R CA 0.248 56.262 56.100 -0.143 0.000 1.046 157 R CB -0.850 29.351 30.300 -0.164 0.000 0.984 157 R HN 0.170 nan 8.270 nan 0.000 0.493 158 L N -0.344 120.781 121.223 -0.164 0.000 2.221 158 L HA 0.247 4.583 4.340 -0.007 0.000 0.202 158 L C 1.799 178.649 176.870 -0.034 0.000 1.074 158 L CA 0.652 55.413 54.840 -0.132 0.000 0.795 158 L CB -0.081 41.910 42.059 -0.114 0.000 0.960 158 L HN 0.181 nan 8.230 nan 0.000 0.458 159 L N 0.419 121.601 121.223 -0.067 0.000 2.034 159 L HA -0.243 4.093 4.340 -0.007 0.000 0.217 159 L C -0.344 176.569 176.870 0.073 0.000 1.077 159 L CA 1.949 56.764 54.840 -0.042 0.000 0.769 159 L CB -1.805 40.158 42.059 -0.160 0.000 0.890 159 L HN 0.285 nan 8.230 nan 0.000 0.435 160 P HA -0.218 nan 4.420 nan 0.000 0.215 160 P C 1.258 178.615 177.300 0.094 0.000 1.153 160 P CA 1.375 64.512 63.100 0.062 0.000 0.853 160 P CB -0.065 31.671 31.700 0.060 0.000 0.788 161 Y N -0.775 119.512 120.300 -0.021 0.000 2.133 161 Y HA -0.188 4.358 4.550 -0.007 0.000 0.287 161 Y C 2.413 178.308 175.900 -0.008 0.000 1.134 161 Y CA 1.384 59.466 58.100 -0.031 0.000 1.133 161 Y CB -1.086 37.334 38.460 -0.067 0.000 0.987 161 Y HN 0.040 nan 8.280 nan 0.000 0.502 162 W N 1.249 122.518 121.300 -0.052 0.000 2.321 162 W HA -0.298 4.358 4.660 -0.006 0.000 0.306 162 W C 1.682 178.111 176.519 -0.150 0.000 1.217 162 W CA 2.269 59.533 57.345 -0.135 0.000 1.257 162 W CB -0.379 29.045 29.460 -0.061 0.000 1.145 162 W HN 0.277 nan 8.180 nan 0.000 0.509 163 Q N -0.250 119.524 119.800 -0.042 0.000 2.119 163 Q HA -0.185 4.151 4.340 -0.007 0.000 0.201 163 Q C 1.491 177.357 176.000 -0.223 0.000 0.972 163 Q CA 2.007 57.718 55.803 -0.154 0.000 0.847 163 Q CB -0.158 28.584 28.738 0.006 0.000 0.903 163 Q HN 0.165 nan 8.270 nan 0.000 0.433 164 D N -1.615 118.661 120.400 -0.206 0.000 2.431 164 D HA 0.026 4.662 4.640 -0.007 0.000 0.227 164 D C 1.530 177.665 176.300 -0.275 0.000 1.030 164 D CA 0.361 54.245 54.000 -0.195 0.000 0.897 164 D CB 0.623 41.355 40.800 -0.113 0.000 1.058 164 D HN -0.017 nan 8.370 nan 0.000 0.500 165 V N 0.620 120.272 119.914 -0.435 0.000 2.484 165 V HA 0.051 4.167 4.120 -0.007 0.000 0.236 165 V C 2.327 178.074 176.094 -0.578 0.000 1.062 165 V CA 0.443 62.418 62.300 -0.542 0.000 1.081 165 V CB -0.234 30.993 31.823 -0.993 0.000 0.751 165 V HN 0.054 nan 8.190 nan 0.000 0.484 166 I N 1.197 121.276 120.570 -0.817 0.000 2.286 166 I HA -0.228 3.938 4.170 -0.007 0.000 0.248 166 I C 2.653 178.387 176.117 -0.639 0.000 1.115 166 I CA 1.634 62.437 61.300 -0.829 0.000 1.392 166 I CB -0.567 37.042 38.000 -0.653 0.000 1.065 166 I HN 0.311 nan 8.210 nan 0.000 0.418 167 A N 0.921 123.303 122.820 -0.730 0.000 1.930 167 A HA -0.246 4.070 4.320 -0.007 0.000 0.217 167 A C 2.348 179.719 177.584 -0.356 0.000 1.175 167 A CA 1.852 53.505 52.037 -0.641 0.000 0.627 167 A CB -0.497 18.104 19.000 -0.665 0.000 0.815 167 A HN 0.374 nan 8.150 nan 0.000 0.443 168 K N -0.092 120.138 120.400 -0.284 0.000 2.034 168 K HA -0.256 4.060 4.320 -0.007 0.000 0.214 168 K C 1.460 177.984 176.600 -0.128 0.000 1.051 168 K CA 2.139 58.324 56.287 -0.169 0.000 0.931 168 K CB -0.252 32.173 32.500 -0.125 0.000 0.715 168 K HN 0.392 nan 8.250 nan 0.000 0.446 169 D N 0.235 120.569 120.400 -0.111 0.000 2.084 169 D HA -0.137 4.499 4.640 -0.007 0.000 0.196 169 D C 1.964 178.225 176.300 -0.066 0.000 0.985 169 D CA 0.829 54.804 54.000 -0.042 0.000 0.826 169 D CB -0.208 40.626 40.800 0.056 0.000 0.978 169 D HN 0.109 nan 8.370 nan 0.000 0.456 170 L N 0.647 121.789 121.223 -0.135 0.000 2.013 170 L HA -0.130 4.206 4.340 -0.007 0.000 0.212 170 L C 2.239 179.050 176.870 -0.098 0.000 1.073 170 L CA 1.217 55.983 54.840 -0.123 0.000 0.753 170 L CB -1.068 40.854 42.059 -0.228 0.000 0.890 170 L HN 0.108 nan 8.230 nan 0.000 0.432 171 L N -1.355 119.791 121.223 -0.129 0.000 2.675 171 L HA -0.022 4.314 4.340 -0.007 0.000 0.239 171 L C 1.418 178.254 176.870 -0.057 0.000 1.151 171 L CA 0.054 54.839 54.840 -0.092 0.000 0.905 171 L CB -0.256 41.736 42.059 -0.112 0.000 1.057 171 L HN 0.122 nan 8.230 nan 0.000 0.435 172 S N -0.661 115.013 115.700 -0.044 0.000 2.578 172 S HA 0.251 4.717 4.470 -0.007 0.000 0.231 172 S C 1.359 175.956 174.600 -0.005 0.000 0.994 172 S CA 0.462 58.649 58.200 -0.021 0.000 0.956 172 S CB 0.903 64.094 63.200 -0.015 0.000 0.870 172 S HN 0.563 nan 8.310 nan 0.000 0.494 173 G N 2.230 111.027 108.800 -0.006 0.000 2.136 173 G HA2 -0.220 3.735 3.960 -0.007 0.000 0.242 173 G HA3 -0.220 3.735 3.960 -0.007 0.000 0.242 173 G C -0.104 174.812 174.900 0.026 0.000 0.989 173 G CA -0.098 45.009 45.100 0.010 0.000 0.682 173 G HN 0.322 nan 8.290 nan 0.000 0.522 174 K N 0.457 120.871 120.400 0.023 0.000 2.098 174 K HA 0.566 4.882 4.320 -0.007 0.000 0.257 174 K C 0.168 176.794 176.600 0.044 0.000 0.999 174 K CA -0.227 56.084 56.287 0.041 0.000 0.924 174 K CB 0.949 33.475 32.500 0.044 0.000 1.028 174 K HN 0.096 nan 8.250 nan 0.000 0.466 175 T N 1.287 115.875 114.554 0.057 0.000 2.744 175 T HA 0.305 4.651 4.350 -0.007 0.000 0.291 175 T C -0.183 174.556 174.700 0.065 0.000 0.957 175 T CA -0.608 61.528 62.100 0.059 0.000 1.002 175 T CB 0.778 69.687 68.868 0.068 0.000 0.919 175 T HN 0.133 nan 8.240 nan 0.000 0.468 176 V N 5.237 125.200 119.914 0.081 0.000 2.398 176 V HA 0.500 4.616 4.120 -0.007 0.000 0.286 176 V C 0.022 176.189 176.094 0.121 0.000 1.026 176 V CA -0.896 61.481 62.300 0.129 0.000 0.868 176 V CB 1.531 33.445 31.823 0.151 0.000 0.982 176 V HN 0.873 nan 8.190 nan 0.000 0.443 177 M N 6.309 125.981 119.600 0.120 0.000 2.404 177 M HA 0.693 5.168 4.480 -0.007 0.000 0.338 177 M C -1.587 174.800 176.300 0.144 0.000 1.150 177 M CA -0.335 55.020 55.300 0.092 0.000 1.016 177 M CB 1.435 34.060 32.600 0.042 0.000 1.672 177 M HN 0.561 nan 8.290 nan 0.000 0.448 178 I N 3.736 124.377 120.570 0.118 0.000 2.545 178 I HA 0.652 4.818 4.170 -0.007 0.000 0.292 178 I C -0.777 175.382 176.117 0.070 0.000 1.040 178 I CA -0.831 60.550 61.300 0.136 0.000 1.068 178 I CB 2.203 40.274 38.000 0.119 0.000 1.251 178 I HN 0.822 nan 8.210 nan 0.000 0.424 179 A N 4.654 127.510 122.820 0.060 0.000 2.340 179 A HA 0.932 5.248 4.320 -0.007 0.000 0.297 179 A C -0.437 177.133 177.584 -0.024 0.000 1.195 179 A CA -0.101 51.942 52.037 0.010 0.000 0.769 179 A CB 1.182 20.188 19.000 0.009 0.000 1.163 179 A HN 0.913 nan 8.150 nan 0.000 0.472 180 A N 2.277 125.043 122.820 -0.089 0.000 4.367 180 A HA 0.889 5.205 4.320 -0.007 0.000 0.174 180 A C -0.418 176.883 177.584 -0.472 0.000 0.690 180 A CA -0.443 51.494 52.037 -0.167 0.000 0.856 180 A CB 0.620 19.662 19.000 0.071 0.000 1.848 180 A HN 0.831 nan 8.150 nan 0.000 0.887 181 H N -1.428 117.636 119.070 -0.010 0.000 2.797 181 H HA 0.436 4.987 4.556 -0.007 0.000 0.362 181 H C 1.382 176.663 175.328 -0.078 0.000 1.183 181 H CA -0.325 55.668 56.048 -0.092 0.000 1.197 181 H CB 1.391 31.170 29.762 0.028 0.000 1.835 181 H HN 0.800 nan 8.280 nan 0.000 0.567 182 G N 0.595 109.403 108.800 0.014 0.000 2.513 182 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.219 182 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.219 182 G C 1.155 176.083 174.900 0.046 0.000 1.160 182 G CA 0.876 45.990 45.100 0.023 0.000 0.767 182 G HN 0.556 nan 8.290 nan 0.000 0.571 183 N N 0.568 119.308 118.700 0.066 0.000 2.333 183 N HA -0.077 4.659 4.740 -0.007 0.000 0.178 183 N C 2.673 178.203 175.510 0.033 0.000 1.018 183 N CA 1.371 54.447 53.050 0.043 0.000 0.882 183 N CB -0.196 38.306 38.487 0.025 0.000 0.984 183 N HN 0.477 nan 8.380 nan 0.000 0.434 184 S N 0.958 116.689 115.700 0.052 0.000 2.402 184 S HA 0.018 4.484 4.470 -0.007 0.000 0.229 184 S C 2.071 176.662 174.600 -0.015 0.000 1.021 184 S CA 0.566 58.780 58.200 0.024 0.000 0.974 184 S CB -0.492 62.745 63.200 0.062 0.000 0.800 184 S HN 0.190 nan 8.310 nan 0.000 0.484 185 L N 0.256 121.475 121.223 -0.006 0.000 2.209 185 L HA 0.182 4.518 4.340 -0.007 0.000 0.207 185 L C 3.109 179.951 176.870 -0.047 0.000 1.094 185 L CA 0.565 55.379 54.840 -0.044 0.000 0.790 185 L CB -0.326 41.719 42.059 -0.023 0.000 0.932 185 L HN 0.247 nan 8.230 nan 0.000 0.447 186 R N 0.159 120.654 120.500 -0.009 0.000 2.083 186 R HA -0.142 4.194 4.340 -0.007 0.000 0.237 186 R C 2.320 178.609 176.300 -0.017 0.000 1.137 186 R CA 1.534 57.636 56.100 0.003 0.000 0.951 186 R CB -0.655 29.662 30.300 0.027 0.000 0.851 186 R HN 0.413 nan 8.270 nan 0.000 0.434 187 G N 1.178 109.968 108.800 -0.016 0.000 2.514 187 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.217 187 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.217 187 G C 1.261 176.112 174.900 -0.082 0.000 1.198 187 G CA 0.811 45.898 45.100 -0.021 0.000 0.780 187 G HN 0.265 nan 8.290 nan 0.000 0.565 188 L N 0.807 121.936 121.223 -0.156 0.000 2.141 188 L HA 0.045 4.381 4.340 -0.007 0.000 0.209 188 L C 2.806 179.474 176.870 -0.336 0.000 1.094 188 L CA 1.306 55.966 54.840 -0.300 0.000 0.763 188 L CB -0.361 41.454 42.059 -0.408 0.000 0.908 188 L HN 0.083 nan 8.230 nan 0.000 0.437 189 V N -0.342 119.431 119.914 -0.235 0.000 2.626 189 V HA -0.241 3.875 4.120 -0.007 0.000 0.252 189 V C 2.621 178.643 176.094 -0.119 0.000 1.067 189 V CA 1.742 63.925 62.300 -0.194 0.000 1.081 189 V CB -0.720 31.082 31.823 -0.034 0.000 0.686 189 V HN 0.490 nan 8.190 nan 0.000 0.468 190 K N -0.033 120.317 120.400 -0.084 0.000 2.001 190 K HA -0.260 4.056 4.320 -0.007 0.000 0.208 190 K C 2.335 178.906 176.600 -0.048 0.000 1.048 190 K CA 2.025 58.279 56.287 -0.056 0.000 0.932 190 K CB -0.294 32.183 32.500 -0.038 0.000 0.715 190 K HN 0.580 nan 8.250 nan 0.000 0.437 191 H N 0.985 119.956 119.070 -0.166 0.000 2.319 191 H HA -0.102 4.450 4.556 -0.007 0.000 0.299 191 H C 1.905 177.122 175.328 -0.185 0.000 1.092 191 H CA 2.038 57.979 56.048 -0.178 0.000 1.302 191 H CB -0.388 29.221 29.762 -0.255 0.000 1.373 191 H HN 0.156 nan 8.280 nan 0.000 0.497 192 L N -0.280 120.650 121.223 -0.488 0.000 2.056 192 L HA -0.098 4.238 4.340 -0.007 0.000 0.207 192 L C 2.154 178.905 176.870 -0.199 0.000 1.078 192 L CA 1.787 56.349 54.840 -0.464 0.000 0.749 192 L CB -0.286 41.451 42.059 -0.537 0.000 0.901 192 L HN 0.358 nan 8.230 nan 0.000 0.433 193 E N -0.563 119.574 120.200 -0.106 0.000 2.479 193 E HA 0.082 4.428 4.350 -0.007 0.000 0.193 193 E C 0.938 177.517 176.600 -0.035 0.000 1.049 193 E CA 0.335 56.720 56.400 -0.025 0.000 0.870 193 E CB 0.381 30.099 29.700 0.030 0.000 0.944 193 E HN 0.463 nan 8.360 nan 0.000 0.492 194 G N 1.880 110.649 108.800 -0.052 0.000 2.273 194 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.280 194 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.280 194 G C 0.101 174.976 174.900 -0.042 0.000 1.047 194 G CA 0.108 45.187 45.100 -0.036 0.000 0.869 194 G HN 0.226 nan 8.290 nan 0.000 0.502 195 I N 1.120 121.658 120.570 -0.053 0.000 2.575 195 I HA 0.303 4.469 4.170 -0.007 0.000 0.285 195 I C 1.450 177.500 176.117 -0.111 0.000 1.085 195 I CA 0.158 61.417 61.300 -0.068 0.000 1.403 195 I CB 1.309 39.273 38.000 -0.061 0.000 1.409 195 I HN 0.399 nan 8.210 nan 0.000 0.557 196 S N 4.138 119.770 115.700 -0.113 0.000 2.573 196 S HA -0.007 4.459 4.470 -0.007 0.000 0.277 196 S C 0.878 175.318 174.600 -0.267 0.000 1.346 196 S CA -0.497 57.613 58.200 -0.150 0.000 1.034 196 S CB 0.676 63.815 63.200 -0.103 0.000 0.879 196 S HN 0.612 nan 8.310 nan 0.000 0.528 197 D N 2.604 122.798 120.400 -0.342 0.000 2.263 197 D HA -0.043 4.593 4.640 -0.007 0.000 0.208 197 D C 1.850 177.914 176.300 -0.392 0.000 0.971 197 D CA 1.499 55.119 54.000 -0.634 0.000 0.867 197 D CB -0.469 40.063 40.800 -0.446 0.000 0.929 197 D HN 0.673 nan 8.370 nan 0.000 0.492 198 A N 0.743 123.443 122.820 -0.200 0.000 1.997 198 A HA -0.052 4.264 4.320 -0.007 0.000 0.212 198 A C 1.655 179.186 177.584 -0.090 0.000 1.178 198 A CA 0.605 52.578 52.037 -0.106 0.000 0.698 198 A CB 0.247 19.209 19.000 -0.062 0.000 0.842 198 A HN -0.070 nan 8.150 nan 0.000 0.458 199 D N -0.436 119.901 120.400 -0.104 0.000 2.348 199 D HA 0.000 4.636 4.640 -0.007 0.000 0.211 199 D C 1.511 177.769 176.300 -0.071 0.000 0.998 199 D CA 0.254 54.211 54.000 -0.072 0.000 0.873 199 D CB 0.074 40.837 40.800 -0.061 0.000 0.925 199 D HN 0.380 nan 8.370 nan 0.000 0.524 200 I N 1.721 122.222 120.570 -0.116 0.000 2.286 200 I HA -0.195 3.971 4.170 -0.007 0.000 0.248 200 I C 2.146 178.247 176.117 -0.027 0.000 1.115 200 I CA 0.761 62.009 61.300 -0.087 0.000 1.392 200 I CB -0.326 37.584 38.000 -0.151 0.000 1.065 200 I HN -0.091 nan 8.210 nan 0.000 0.418 201 A N 0.166 122.976 122.820 -0.017 0.000 1.927 201 A HA -0.265 4.051 4.320 -0.007 0.000 0.220 201 A C 2.204 179.802 177.584 0.022 0.000 1.185 201 A CA 1.820 53.867 52.037 0.017 0.000 0.639 201 A CB -0.692 18.320 19.000 0.021 0.000 0.820 201 A HN 0.369 nan 8.150 nan 0.000 0.451 202 K N -0.970 119.438 120.400 0.013 0.000 2.555 202 K HA 0.088 4.404 4.320 -0.007 0.000 0.193 202 K C 0.027 176.641 176.600 0.025 0.000 1.032 202 K CA 0.007 56.306 56.287 0.019 0.000 1.004 202 K CB -0.614 31.893 32.500 0.012 0.000 0.804 202 K HN 0.480 nan 8.250 nan 0.000 0.496 203 L N 1.058 122.297 121.223 0.026 0.000 2.307 203 L HA 0.266 4.602 4.340 -0.007 0.000 0.282 203 L C -0.594 176.305 176.870 0.048 0.000 1.051 203 L CA -0.233 54.630 54.840 0.038 0.000 0.804 203 L CB 0.967 43.047 42.059 0.035 0.000 1.197 203 L HN -0.125 nan 8.230 nan 0.000 0.431 204 N N 3.714 122.449 118.700 0.057 0.000 2.262 204 N HA 0.587 5.323 4.740 -0.007 0.000 0.295 204 N C -1.581 173.977 175.510 0.080 0.000 1.161 204 N CA -0.491 52.593 53.050 0.057 0.000 0.767 204 N CB 1.842 40.354 38.487 0.041 0.000 1.499 204 N HN 0.530 nan 8.380 nan 0.000 0.476 205 I N 2.480 123.097 120.570 0.078 0.000 2.382 205 I HA 0.357 4.523 4.170 -0.007 0.000 0.286 205 I C -2.170 173.986 176.117 0.065 0.000 1.002 205 I CA -2.057 59.318 61.300 0.125 0.000 1.135 205 I CB 1.934 40.013 38.000 0.131 0.000 1.288 205 I HN 0.337 nan 8.210 nan 0.000 0.448 206 P HA 0.013 nan 4.420 nan 0.000 0.264 206 P C -0.043 177.261 177.300 0.006 0.000 1.193 206 P CA 0.027 63.092 63.100 -0.058 0.000 0.763 206 P CB 0.282 31.839 31.700 -0.238 0.000 0.810 207 T N -0.051 114.505 114.554 0.004 0.000 2.926 207 T HA 0.362 4.708 4.350 -0.007 0.000 0.307 207 T C 1.322 176.038 174.700 0.026 0.000 1.059 207 T CA 0.143 62.254 62.100 0.017 0.000 1.122 207 T CB 0.280 69.164 68.868 0.026 0.000 0.972 207 T HN 0.796 nan 8.240 nan 0.000 0.545 208 G N 1.622 110.446 108.800 0.041 0.000 2.175 208 G HA2 -0.223 3.732 3.960 -0.007 0.000 0.265 208 G HA3 -0.223 3.732 3.960 -0.007 0.000 0.265 208 G C -0.055 174.878 174.900 0.055 0.000 0.979 208 G CA 0.401 45.528 45.100 0.045 0.000 0.663 208 G HN 0.911 nan 8.290 nan 0.000 0.533 209 I N 0.899 121.518 120.570 0.081 0.000 2.436 209 I HA 0.443 4.609 4.170 -0.007 0.000 0.289 209 I C -2.424 173.822 176.117 0.214 0.000 1.010 209 I CA -2.645 58.736 61.300 0.135 0.000 1.098 209 I CB 2.378 40.445 38.000 0.112 0.000 1.266 209 I HN -0.221 nan 8.210 nan 0.000 0.434 210 P HA 0.221 nan 4.420 nan 0.000 0.276 210 P C -0.704 176.622 177.300 0.043 0.000 1.264 210 P CA -0.157 62.999 63.100 0.094 0.000 0.769 210 P CB 0.489 32.224 31.700 0.058 0.000 0.840 211 L N 4.816 126.000 121.223 -0.065 0.000 2.265 211 L HA 0.306 4.642 4.340 -0.007 0.000 0.288 211 L C -0.401 176.345 176.870 -0.206 0.000 1.058 211 L CA -0.658 53.970 54.840 -0.354 0.000 0.809 211 L CB 0.886 42.769 42.059 -0.295 0.000 1.179 211 L HN 0.068 nan 8.230 nan 0.000 0.429 212 V N 5.379 125.030 119.914 -0.439 0.000 2.398 212 V HA 0.367 4.483 4.120 -0.007 0.000 0.286 212 V C -0.517 175.215 176.094 -0.604 0.000 1.026 212 V CA -0.350 61.681 62.300 -0.448 0.000 0.868 212 V CB 1.571 33.038 31.823 -0.594 0.000 0.982 212 V HN 0.397 nan 8.190 nan 0.000 0.443 213 F N 2.500 122.238 119.950 -0.354 0.000 2.467 213 F HA 0.453 4.975 4.527 -0.007 0.000 0.336 213 F C 0.607 176.309 175.800 -0.163 0.000 1.123 213 F CA -0.616 57.229 58.000 -0.257 0.000 0.964 213 F CB 1.806 40.712 39.000 -0.156 0.000 1.136 213 F HN 0.449 nan 8.300 nan 0.000 0.447 214 E N 5.232 125.432 120.200 -0.000 0.000 2.042 214 E HA 0.318 4.664 4.350 -0.007 0.000 0.260 214 E C -0.800 175.851 176.600 0.085 0.000 0.975 214 E CA -0.307 56.122 56.400 0.049 0.000 0.799 214 E CB 0.781 30.514 29.700 0.056 0.000 1.131 214 E HN 0.483 nan 8.360 nan 0.000 0.423 215 L N 2.887 124.173 121.223 0.106 0.000 2.395 215 L HA 0.216 4.552 4.340 -0.007 0.000 0.269 215 L C 0.673 177.578 176.870 0.059 0.000 1.133 215 L CA -0.644 54.254 54.840 0.097 0.000 0.812 215 L CB 0.376 42.503 42.059 0.114 0.000 1.125 215 L HN 0.494 nan 8.230 nan 0.000 0.452 216 D N 0.789 121.218 120.400 0.047 0.000 2.529 216 D HA 0.012 4.648 4.640 -0.007 0.000 0.273 216 D C 0.699 177.010 176.300 0.017 0.000 1.197 216 D CA -0.571 53.447 54.000 0.029 0.000 1.070 216 D CB 0.369 41.185 40.800 0.026 0.000 1.134 216 D HN 0.573 nan 8.370 nan 0.000 0.590 217 E N -0.412 119.793 120.200 0.008 0.000 2.515 217 E HA -0.168 4.178 4.350 -0.007 0.000 0.201 217 E C -0.192 176.403 176.600 -0.008 0.000 1.071 217 E CA 0.510 56.908 56.400 -0.004 0.000 0.880 217 E CB -0.600 29.097 29.700 -0.005 0.000 0.828 217 E HN 0.386 nan 8.360 nan 0.000 0.540 218 N N 0.733 119.435 118.700 0.004 0.000 2.200 218 N HA 0.177 4.913 4.740 -0.007 0.000 0.224 218 N C 0.101 175.626 175.510 0.025 0.000 1.179 218 N CA -0.107 52.948 53.050 0.009 0.000 0.877 218 N CB 0.646 39.141 38.487 0.014 0.000 1.072 218 N HN 0.104 nan 8.380 nan 0.000 0.519 219 L N 0.339 121.578 121.223 0.026 0.000 3.634 219 L HA -0.278 4.058 4.340 -0.007 0.000 0.423 219 L C 0.175 177.107 176.870 0.104 0.000 1.253 219 L CA 0.871 55.758 54.840 0.077 0.000 0.885 219 L CB -1.428 40.680 42.059 0.082 0.000 1.789 219 L HN 0.210 nan 8.230 nan 0.000 0.904 220 K N 0.900 121.336 120.400 0.060 0.000 2.316 220 K HA 0.602 4.918 4.320 -0.007 0.000 0.251 220 K C -2.568 174.069 176.600 0.062 0.000 0.934 220 K CA -2.075 54.235 56.287 0.038 0.000 0.802 220 K CB 2.291 34.801 32.500 0.018 0.000 1.171 220 K HN -0.303 nan 8.250 nan 0.000 0.426 221 P HA -0.042 nan 4.420 nan 0.000 0.262 221 P C -0.061 177.271 177.300 0.053 0.000 1.199 221 P CA 0.128 63.291 63.100 0.105 0.000 0.763 221 P CB 0.814 32.598 31.700 0.139 0.000 0.790 222 S N 3.372 119.101 115.700 0.048 0.000 2.561 222 S HA 0.001 4.467 4.470 -0.007 0.000 0.225 222 S C 0.523 175.138 174.600 0.025 0.000 0.977 222 S CA 0.270 58.489 58.200 0.033 0.000 0.926 222 S CB -0.639 62.582 63.200 0.036 0.000 0.769 222 S HN 0.575 nan 8.310 nan 0.000 0.533 223 K N -0.452 119.959 120.400 0.019 0.000 2.685 223 K HA 0.408 4.724 4.320 -0.007 0.000 0.290 223 K C -3.577 173.007 176.600 -0.027 0.000 1.018 223 K CA -1.726 54.565 56.287 0.008 0.000 0.860 223 K CB -0.020 32.496 32.500 0.027 0.000 1.498 223 K HN -0.123 nan 8.250 nan 0.000 0.390 224 P HA -0.024 nan 4.420 nan 0.000 0.269 224 P C -0.206 176.970 177.300 -0.206 0.000 1.209 224 P CA -0.092 62.941 63.100 -0.112 0.000 0.776 224 P CB 0.877 32.539 31.700 -0.062 0.000 0.876 225 S N 2.413 117.814 115.700 -0.499 0.000 2.572 225 S HA 0.293 4.759 4.470 -0.007 0.000 0.279 225 S C -0.405 173.944 174.600 -0.418 0.000 1.341 225 S CA -0.265 57.430 58.200 -0.841 0.000 1.043 225 S CB -0.393 61.837 63.200 -1.618 0.000 0.887 225 S HN 0.500 nan 8.310 nan 0.000 0.516 226 Y N -0.680 119.373 120.300 -0.412 0.000 2.406 226 Y HA 0.673 5.218 4.550 -0.007 0.000 0.340 226 Y C -1.178 174.587 175.900 -0.226 0.000 0.975 226 Y CA -1.764 56.200 58.100 -0.226 0.000 1.056 226 Y CB 0.393 38.776 38.460 -0.128 0.000 1.210 226 Y HN 0.587 nan 8.280 nan 0.000 0.448 227 Y N 2.776 123.135 120.300 0.097 0.000 2.304 227 Y HA 0.268 4.814 4.550 -0.007 0.000 0.327 227 Y C 1.023 177.005 175.900 0.136 0.000 1.209 227 Y CA -0.664 57.474 58.100 0.064 0.000 1.299 227 Y CB 1.144 39.621 38.460 0.029 0.000 1.249 227 Y HN 0.705 nan 8.280 nan 0.000 0.519 228 L N 2.205 123.581 121.223 0.255 0.000 2.737 228 L HA 0.006 4.342 4.340 -0.007 0.000 0.246 228 L C -0.164 176.780 176.870 0.124 0.000 1.153 228 L CA 0.931 55.877 54.840 0.178 0.000 0.920 228 L CB -0.326 41.807 42.059 0.123 0.000 1.090 228 L HN 0.632 nan 8.230 nan 0.000 0.430 229 D N -1.451 119.036 120.400 0.145 0.000 2.926 229 D HA 0.092 4.728 4.640 -0.007 0.000 0.234 229 D C -2.189 174.147 176.300 0.061 0.000 1.434 229 D CA -0.730 53.315 54.000 0.075 0.000 0.951 229 D CB 0.851 41.678 40.800 0.045 0.000 1.500 229 D HN -0.199 nan 8.370 nan 0.000 0.558 230 P HA 0.055 nan 4.420 nan 0.000 0.233 230 P C 0.927 178.222 177.300 -0.008 0.000 1.167 230 P CA 0.697 63.832 63.100 0.058 0.000 0.770 230 P CB 0.578 32.334 31.700 0.093 0.000 0.837 231 E N -0.224 119.969 120.200 -0.012 0.000 2.086 231 E HA 0.033 4.379 4.350 -0.007 0.000 0.190 231 E C 1.945 178.522 176.600 -0.039 0.000 0.975 231 E CA 0.734 57.121 56.400 -0.021 0.000 0.813 231 E CB -0.387 29.306 29.700 -0.011 0.000 0.768 231 E HN 0.110 nan 8.360 nan 0.000 0.457 232 A N 0.785 123.578 122.820 -0.045 0.000 2.206 232 A HA 0.152 4.468 4.320 -0.007 0.000 0.211 232 A C 2.025 179.544 177.584 -0.109 0.000 1.158 232 A CA 1.010 53.013 52.037 -0.057 0.000 0.761 232 A CB -0.141 18.834 19.000 -0.042 0.000 0.801 232 A HN 0.234 nan 8.150 nan 0.000 0.473 233 A N -0.945 121.783 122.820 -0.153 0.000 2.238 233 A HA 0.658 4.974 4.320 -0.007 0.000 0.210 233 A C 1.328 178.803 177.584 -0.181 0.000 1.179 233 A CA 0.732 52.597 52.037 -0.287 0.000 0.827 233 A CB -0.385 18.320 19.000 -0.493 0.000 0.856 233 A HN 0.740 nan 8.150 nan 0.000 0.488 234 A N 0.000 122.762 122.820 -0.097 0.000 2.254 234 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 234 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 234 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486