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 1unl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKYEKLEKI GEGTYGTVFK AKNRETHEIV ALKRVRLDDD DEGVPSSALR DATA SEQUENCE EICLLKELKH KNIVRLHDVL HSDKKLTLVF EFCDQDLKKY FDSCNGDLDP DATA SEQUENCE EIVKSFLFQL LKGLGFCHSR NVLHRDLKPQ NLLINRNGEL KLANFGLARA DATA SEQUENCE FGIPVRCYSA EVVTLWYRPP DVLFGAKLYS TSIDMWSAGC IFAELANAGR DATA SEQUENCE PLFPGNDVDD QLKRIFRLLG TPTEEQWPSM TKLPDYKPYP MYPATTSLVN DATA SEQUENCE VVPKLNATGR DLLQNLLKCN PVQRISAEEA LQHPYFSDFC PP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.741 32.600 0.235 0.000 1.302 2 Q N 0.353 120.185 119.800 0.053 0.000 2.392 2 Q HA 0.171 4.512 4.340 0.002 0.000 0.219 2 Q C 0.952 176.933 176.000 -0.031 0.000 0.895 2 Q CA 0.467 56.274 55.803 0.007 0.000 0.929 2 Q CB 0.626 29.359 28.738 -0.009 0.000 1.077 2 Q HN 0.677 nan 8.270 nan 0.000 0.532 3 K N 0.044 120.409 120.400 -0.058 0.000 2.366 3 K HA 0.042 4.363 4.320 0.002 0.000 0.198 3 K C -0.597 175.742 176.600 -0.434 0.000 1.044 3 K CA 0.437 56.560 56.287 -0.274 0.000 0.973 3 K CB 0.369 32.628 32.500 -0.402 0.000 0.767 3 K HN 0.106 nan 8.250 nan 0.000 0.475 4 Y N 0.554 120.843 120.300 -0.017 0.000 2.409 4 Y HA 0.229 4.780 4.550 0.002 0.000 0.343 4 Y C -0.515 175.368 175.900 -0.028 0.000 0.973 4 Y CA -1.124 56.967 58.100 -0.014 0.000 1.064 4 Y CB 1.739 40.194 38.460 -0.009 0.000 1.207 4 Y HN -0.066 nan 8.280 nan 0.000 0.452 5 E N 4.033 124.307 120.200 0.124 0.000 2.174 5 E HA 0.259 4.610 4.350 0.002 0.000 0.282 5 E C -1.034 175.599 176.600 0.053 0.000 0.992 5 E CA -0.874 55.561 56.400 0.058 0.000 0.803 5 E CB 0.711 30.432 29.700 0.035 0.000 1.090 5 E HN 0.435 nan 8.360 nan 0.000 0.396 6 K N 5.227 125.632 120.400 0.008 0.000 2.297 6 K HA 0.162 4.483 4.320 0.002 0.000 0.286 6 K C 0.567 177.199 176.600 0.053 0.000 1.053 6 K CA -0.092 56.199 56.287 0.007 0.000 0.940 6 K CB 1.192 33.629 32.500 -0.105 0.000 1.019 6 K HN 0.682 nan 8.250 nan 0.000 0.475 7 L N 0.982 122.252 121.223 0.079 0.000 2.362 7 L HA 0.061 4.402 4.340 0.002 0.000 0.204 7 L C 0.854 177.774 176.870 0.083 0.000 1.060 7 L CA 0.606 55.477 54.840 0.052 0.000 0.827 7 L CB 0.223 42.282 42.059 -0.001 0.000 1.027 7 L HN 0.742 nan 8.230 nan 0.000 0.474 8 E N -0.350 119.933 120.200 0.138 0.000 2.422 8 E HA 0.194 4.545 4.350 0.002 0.000 0.280 8 E C -1.408 175.277 176.600 0.140 0.000 1.091 8 E CA -0.868 55.613 56.400 0.134 0.000 0.849 8 E CB 1.835 31.572 29.700 0.061 0.000 1.353 8 E HN -0.146 nan 8.360 nan 0.000 0.449 9 K N 1.472 121.868 120.400 -0.008 0.000 2.248 9 K HA 0.356 4.677 4.320 0.002 0.000 0.281 9 K C 0.404 176.896 176.600 -0.180 0.000 1.054 9 K CA -0.310 55.799 56.287 -0.297 0.000 0.903 9 K CB 0.705 32.998 32.500 -0.346 0.000 1.077 9 K HN 0.551 nan 8.250 nan 0.000 0.474 10 I N 2.369 122.827 120.570 -0.186 0.000 2.480 10 I HA 0.081 4.252 4.170 0.002 0.000 0.251 10 I C 1.130 177.174 176.117 -0.121 0.000 1.124 10 I CA 0.890 62.140 61.300 -0.083 0.000 1.444 10 I CB 0.241 38.228 38.000 -0.021 0.000 1.098 10 I HN 0.904 nan 8.210 nan 0.000 0.428 11 G N -0.083 108.599 108.800 -0.195 0.000 2.345 11 G HA2 0.105 4.066 3.960 0.002 0.000 0.285 11 G HA3 0.105 4.066 3.960 0.002 0.000 0.285 11 G C -1.619 173.168 174.900 -0.187 0.000 1.297 11 G CA -0.764 44.236 45.100 -0.166 0.000 0.875 11 G HN -0.126 nan 8.290 nan 0.000 0.506 12 E N 0.016 120.131 120.200 -0.141 0.000 2.191 12 E HA 0.587 4.938 4.350 0.002 0.000 0.278 12 E C 0.615 177.128 176.600 -0.145 0.000 0.972 12 E CA -0.012 56.307 56.400 -0.133 0.000 0.804 12 E CB 1.714 31.358 29.700 -0.093 0.000 1.110 12 E HN 0.820 nan 8.360 nan 0.000 0.394 13 G N 0.285 108.974 108.800 -0.185 0.000 2.583 13 G HA2 0.187 4.148 3.960 0.002 0.000 0.280 13 G HA3 0.187 4.148 3.960 0.002 0.000 0.280 13 G C 0.983 175.764 174.900 -0.198 0.000 1.376 13 G CA 0.168 45.130 45.100 -0.231 0.000 1.043 13 G HN 0.463 nan 8.290 nan 0.000 0.538 14 T N -2.763 111.666 114.554 -0.208 0.000 2.867 14 T HA -0.151 4.200 4.350 0.002 0.000 0.268 14 T C 1.536 176.251 174.700 0.025 0.000 1.057 14 T CA 2.116 64.177 62.100 -0.065 0.000 1.136 14 T CB -0.353 68.527 68.868 0.020 0.000 0.874 14 T HN 0.817 nan 8.240 nan 0.000 0.466 15 Y N -0.721 119.579 120.300 0.001 0.000 2.666 15 Y HA 0.734 5.285 4.550 0.002 0.000 0.260 15 Y C 0.556 176.472 175.900 0.027 0.000 1.089 15 Y CA -1.188 56.921 58.100 0.014 0.000 1.246 15 Y CB 0.233 38.706 38.460 0.022 0.000 1.353 15 Y HN 0.352 nan 8.280 nan 0.000 0.558 16 G N 0.106 108.769 108.800 -0.228 0.000 2.870 16 G HA2 0.495 4.456 3.960 0.002 0.000 0.299 16 G HA3 0.495 4.456 3.960 0.002 0.000 0.299 16 G C -1.420 173.431 174.900 -0.082 0.000 1.324 16 G CA -0.842 44.223 45.100 -0.059 0.000 0.808 16 G HN -0.050 nan 8.290 nan 0.000 0.535 17 T N 0.385 114.941 114.554 0.005 0.000 2.837 17 T HA 0.527 4.878 4.350 0.002 0.000 0.285 17 T C -0.242 174.435 174.700 -0.038 0.000 0.984 17 T CA -0.195 61.878 62.100 -0.044 0.000 1.049 17 T CB 1.618 70.526 68.868 0.068 0.000 0.947 17 T HN 0.382 nan 8.240 nan 0.000 0.472 18 V N 4.339 124.130 119.914 -0.205 0.000 2.370 18 V HA 0.533 4.654 4.120 0.002 0.000 0.283 18 V C -0.770 175.160 176.094 -0.274 0.000 1.023 18 V CA -0.736 61.492 62.300 -0.120 0.000 0.857 18 V CB 0.387 32.133 31.823 -0.129 0.000 0.985 18 V HN 0.730 nan 8.190 nan 0.000 0.443 19 F N 2.650 122.620 119.950 0.033 0.000 2.538 19 F HA 0.553 5.081 4.527 0.002 0.000 0.325 19 F C 0.274 176.117 175.800 0.071 0.000 1.066 19 F CA -0.956 57.070 58.000 0.043 0.000 0.946 19 F CB 1.839 40.856 39.000 0.028 0.000 1.199 19 F HN 0.288 nan 8.300 nan 0.000 0.473 20 K N 1.844 122.389 120.400 0.243 0.000 2.258 20 K HA 0.775 5.096 4.320 0.002 0.000 0.284 20 K C -1.034 175.612 176.600 0.075 0.000 1.051 20 K CA -0.187 56.154 56.287 0.091 0.000 0.923 20 K CB 0.721 33.175 32.500 -0.077 0.000 1.046 20 K HN 0.816 nan 8.250 nan 0.000 0.474 21 A N 3.866 126.710 122.820 0.041 0.000 2.569 21 A HA 0.530 4.851 4.320 0.002 0.000 0.290 21 A C -1.581 176.057 177.584 0.090 0.000 1.136 21 A CA -0.868 51.214 52.037 0.075 0.000 0.710 21 A CB 1.477 20.535 19.000 0.097 0.000 1.303 21 A HN 0.705 nan 8.150 nan 0.000 0.413 22 K N 1.023 121.503 120.400 0.132 0.000 2.345 22 K HA 0.281 4.602 4.320 0.002 0.000 0.255 22 K C -0.844 175.862 176.600 0.176 0.000 0.934 22 K CA -0.666 55.698 56.287 0.128 0.000 0.801 22 K CB 1.055 33.592 32.500 0.063 0.000 1.137 22 K HN 0.735 nan 8.250 nan 0.000 0.424 23 N N 3.670 122.453 118.700 0.138 0.000 2.431 23 N HA 0.019 4.760 4.740 0.002 0.000 0.265 23 N C 0.298 175.744 175.510 -0.107 0.000 1.184 23 N CA 0.405 53.384 53.050 -0.119 0.000 0.943 23 N CB 0.667 39.095 38.487 -0.098 0.000 1.080 23 N HN 0.633 nan 8.380 nan 0.000 0.477 24 R N 2.416 122.817 120.500 -0.166 0.000 2.285 24 R HA -0.056 4.285 4.340 0.002 0.000 0.213 24 R C 0.831 177.074 176.300 -0.095 0.000 1.068 24 R CA 0.957 57.020 56.100 -0.062 0.000 1.004 24 R CB 0.382 30.635 30.300 -0.077 0.000 0.873 24 R HN 0.687 nan 8.270 nan 0.000 0.467 25 E N -1.017 119.062 120.200 -0.201 0.000 2.206 25 E HA -0.034 4.317 4.350 0.002 0.000 0.195 25 E C 1.427 177.796 176.600 -0.385 0.000 0.935 25 E CA 1.181 57.434 56.400 -0.246 0.000 0.875 25 E CB 0.570 30.150 29.700 -0.199 0.000 0.841 25 E HN 0.283 nan 8.360 nan 0.000 0.477 26 T N -3.207 111.152 114.554 -0.325 0.000 3.040 26 T HA 0.069 4.420 4.350 0.002 0.000 0.250 26 T C 0.265 174.804 174.700 -0.268 0.000 1.058 26 T CA 0.247 62.164 62.100 -0.304 0.000 0.988 26 T CB -0.220 68.556 68.868 -0.153 0.000 0.993 26 T HN 0.289 nan 8.240 nan 0.000 0.519 27 H N 0.177 119.222 119.070 -0.043 0.000 3.179 27 H HA -0.140 4.417 4.556 0.002 0.000 0.250 27 H C 0.260 175.582 175.328 -0.010 0.000 1.142 27 H CA 0.738 56.771 56.048 -0.026 0.000 1.165 27 H CB -1.561 28.188 29.762 -0.023 0.000 1.253 27 H HN 0.585 nan 8.280 nan 0.000 0.325 28 E N 1.181 121.428 120.200 0.078 0.000 2.354 28 E HA 0.179 4.530 4.350 0.002 0.000 0.269 28 E C 0.196 176.849 176.600 0.089 0.000 1.036 28 E CA -0.579 55.863 56.400 0.070 0.000 0.876 28 E CB 0.604 30.327 29.700 0.039 0.000 1.009 28 E HN 0.142 nan 8.360 nan 0.000 0.416 29 I N 5.133 125.746 120.570 0.070 0.000 2.395 29 I HA 0.117 4.288 4.170 0.002 0.000 0.289 29 I C 0.460 176.648 176.117 0.118 0.000 1.023 29 I CA -0.104 61.215 61.300 0.033 0.000 1.350 29 I CB 0.411 38.361 38.000 -0.084 0.000 1.409 29 I HN 0.317 nan 8.210 nan 0.000 0.507 30 V N 3.112 123.108 119.914 0.137 0.000 3.158 30 V HA 0.987 5.108 4.120 0.002 0.000 0.311 30 V C -0.344 175.894 176.094 0.240 0.000 1.181 30 V CA -1.043 61.396 62.300 0.231 0.000 1.054 30 V CB 1.754 33.706 31.823 0.215 0.000 1.085 30 V HN 0.772 nan 8.190 nan 0.000 0.446 31 A N 1.869 124.875 122.820 0.310 0.000 2.318 31 A HA 0.866 5.187 4.320 0.002 0.000 0.324 31 A C -0.681 177.039 177.584 0.227 0.000 1.170 31 A CA -0.698 51.516 52.037 0.295 0.000 0.810 31 A CB 0.674 19.858 19.000 0.306 0.000 1.198 31 A HN 0.942 nan 8.150 nan 0.000 0.484 32 L N 1.857 123.191 121.223 0.184 0.000 2.295 32 L HA 0.498 4.839 4.340 0.002 0.000 0.285 32 L C 0.214 177.230 176.870 0.243 0.000 1.035 32 L CA -0.488 54.444 54.840 0.153 0.000 0.806 32 L CB 1.645 43.728 42.059 0.040 0.000 1.214 32 L HN 0.697 nan 8.230 nan 0.000 0.426 33 K N 3.785 124.338 120.400 0.255 0.000 2.316 33 K HA 0.411 4.732 4.320 0.002 0.000 0.267 33 K C -0.834 175.891 176.600 0.208 0.000 1.025 33 K CA -0.579 55.834 56.287 0.211 0.000 0.896 33 K CB 0.868 33.520 32.500 0.254 0.000 1.124 33 K HN 0.493 nan 8.250 nan 0.000 0.451 34 R N 2.340 122.967 120.500 0.211 0.000 2.407 34 R HA 0.480 4.821 4.340 0.002 0.000 0.303 34 R C -0.890 175.522 176.300 0.187 0.000 0.981 34 R CA -0.942 55.270 56.100 0.187 0.000 0.905 34 R CB 1.714 32.128 30.300 0.191 0.000 1.099 34 R HN 0.202 nan 8.270 nan 0.000 0.459 35 V N 3.958 123.980 119.914 0.180 0.000 2.525 35 V HA 0.304 4.425 4.120 0.002 0.000 0.299 35 V C -0.077 176.099 176.094 0.136 0.000 1.034 35 V CA -1.042 61.373 62.300 0.193 0.000 0.863 35 V CB 1.885 33.846 31.823 0.230 0.000 0.999 35 V HN 0.604 nan 8.190 nan 0.000 0.423 36 R N 3.987 124.559 120.500 0.120 0.000 2.438 36 R HA 0.414 4.755 4.340 0.002 0.000 0.287 36 R C 0.430 176.776 176.300 0.077 0.000 1.077 36 R CA -0.156 55.999 56.100 0.092 0.000 1.034 36 R CB 1.042 31.391 30.300 0.081 0.000 0.993 36 R HN 0.675 nan 8.270 nan 0.000 0.459 37 L N 1.173 122.439 121.223 0.071 0.000 2.638 37 L HA 0.069 4.410 4.340 0.002 0.000 0.232 37 L C 0.220 177.118 176.870 0.047 0.000 1.099 37 L CA 0.204 55.077 54.840 0.056 0.000 0.883 37 L CB 0.101 42.202 42.059 0.070 0.000 1.136 37 L HN 0.499 nan 8.230 nan 0.000 0.492 38 D N -0.177 120.253 120.400 0.049 0.000 2.973 38 D HA 0.131 4.772 4.640 0.002 0.000 0.263 38 D C -0.276 176.046 176.300 0.036 0.000 1.266 38 D CA -0.595 53.429 54.000 0.040 0.000 0.975 38 D CB -0.430 40.393 40.800 0.039 0.000 1.032 38 D HN 0.154 nan 8.370 nan 0.000 0.510 39 D N -0.766 119.654 120.400 0.034 0.000 2.382 39 D HA 0.086 4.727 4.640 0.002 0.000 0.240 39 D C 0.314 176.630 176.300 0.028 0.000 1.146 39 D CA -0.393 53.627 54.000 0.033 0.000 0.897 39 D CB 1.289 42.107 40.800 0.030 0.000 1.197 39 D HN 0.058 nan 8.370 nan 0.000 0.432 40 D N -0.649 119.768 120.400 0.028 0.000 2.469 40 D HA -0.031 4.610 4.640 0.002 0.000 0.213 40 D C -0.919 175.395 176.300 0.024 0.000 1.135 40 D CA -0.092 53.922 54.000 0.024 0.000 0.834 40 D CB 0.368 41.181 40.800 0.023 0.000 1.009 40 D HN 0.450 nan 8.370 nan 0.000 0.507 41 D N 1.624 122.041 120.400 0.029 0.000 2.462 41 D HA 0.132 4.773 4.640 0.002 0.000 0.249 41 D C 0.608 176.925 176.300 0.030 0.000 1.117 41 D CA -0.296 53.722 54.000 0.030 0.000 0.900 41 D CB 1.538 42.360 40.800 0.037 0.000 1.039 41 D HN 0.139 nan 8.370 nan 0.000 0.516 42 E N 1.010 121.223 120.200 0.023 0.000 2.216 42 E HA -0.032 4.319 4.350 0.002 0.000 0.192 42 E C 1.765 178.373 176.600 0.013 0.000 0.988 42 E CA 0.371 56.782 56.400 0.018 0.000 0.834 42 E CB 0.267 29.975 29.700 0.014 0.000 0.772 42 E HN 0.495 nan 8.360 nan 0.000 0.479 43 G N 0.073 108.881 108.800 0.014 0.000 3.233 43 G HA2 0.030 3.991 3.960 0.002 0.000 0.234 43 G HA3 0.030 3.991 3.960 0.002 0.000 0.234 43 G C 1.317 176.214 174.900 -0.005 0.000 1.137 43 G CA -0.242 44.860 45.100 0.004 0.000 0.763 43 G HN 0.037 nan 8.290 nan 0.000 0.549 44 V N 1.469 121.389 119.914 0.011 0.000 2.358 44 V HA -0.050 4.071 4.120 0.002 0.000 0.246 44 V C 0.340 176.393 176.094 -0.068 0.000 1.047 44 V CA 1.830 64.143 62.300 0.021 0.000 1.035 44 V CB -0.251 31.626 31.823 0.091 0.000 0.658 44 V HN 0.206 nan 8.190 nan 0.000 0.452 45 P HA -0.184 nan 4.420 nan 0.000 0.217 45 P C 2.063 179.273 177.300 -0.150 0.000 1.148 45 P CA 1.925 64.966 63.100 -0.098 0.000 0.828 45 P CB -0.074 31.594 31.700 -0.053 0.000 0.783 46 S N -0.995 114.637 115.700 -0.113 0.000 2.359 46 S HA -0.163 4.308 4.470 0.002 0.000 0.224 46 S C 2.010 176.523 174.600 -0.146 0.000 1.035 46 S CA 2.016 60.156 58.200 -0.101 0.000 1.018 46 S CB -0.916 62.249 63.200 -0.058 0.000 0.876 46 S HN 0.131 nan 8.310 nan 0.000 0.448 47 S N 1.386 116.964 115.700 -0.204 0.000 2.402 47 S HA 0.066 4.537 4.470 0.002 0.000 0.229 47 S C 2.144 176.468 174.600 -0.460 0.000 1.021 47 S CA 0.897 58.946 58.200 -0.252 0.000 0.974 47 S CB -0.548 62.538 63.200 -0.190 0.000 0.800 47 S HN 0.660 nan 8.310 nan 0.000 0.484 48 A N 1.828 124.198 122.820 -0.750 0.000 1.898 48 A HA 0.069 4.390 4.320 0.002 0.000 0.216 48 A C 2.104 179.547 177.584 -0.235 0.000 1.181 48 A CA 0.988 52.597 52.037 -0.714 0.000 0.620 48 A CB -0.720 17.939 19.000 -0.568 0.000 0.819 48 A HN 0.442 nan 8.150 nan 0.000 0.442 49 L N -1.057 120.057 121.223 -0.181 0.000 2.083 49 L HA -0.168 4.173 4.340 0.002 0.000 0.209 49 L C 2.794 179.624 176.870 -0.067 0.000 1.083 49 L CA 1.627 56.408 54.840 -0.099 0.000 0.752 49 L CB -0.481 41.526 42.059 -0.087 0.000 0.899 49 L HN 0.455 nan 8.230 nan 0.000 0.433 50 R N 0.527 120.984 120.500 -0.071 0.000 2.066 50 R HA -0.222 4.119 4.340 0.002 0.000 0.232 50 R C 2.229 178.536 176.300 0.011 0.000 1.131 50 R CA 1.834 57.919 56.100 -0.025 0.000 0.955 50 R CB -0.099 30.190 30.300 -0.018 0.000 0.851 50 R HN 0.364 nan 8.270 nan 0.000 0.432 51 E N 0.415 120.630 120.200 0.025 0.000 2.058 51 E HA -0.208 4.143 4.350 0.002 0.000 0.194 51 E C 1.994 178.632 176.600 0.064 0.000 0.997 51 E CA 1.667 58.134 56.400 0.113 0.000 0.801 51 E CB -0.132 29.712 29.700 0.240 0.000 0.746 51 E HN 0.403 nan 8.360 nan 0.000 0.450 52 I N 0.377 120.962 120.570 0.025 0.000 2.163 52 I HA -0.374 3.797 4.170 0.002 0.000 0.243 52 I C 2.599 178.697 176.117 -0.033 0.000 1.085 52 I CA 0.881 62.170 61.300 -0.018 0.000 1.347 52 I CB -0.314 37.666 38.000 -0.033 0.000 1.044 52 I HN 0.369 nan 8.210 nan 0.000 0.408 53 C N 0.500 119.785 119.300 -0.024 0.000 2.429 53 C HA -0.130 4.331 4.460 0.002 0.000 0.277 53 C C 2.738 177.713 174.990 -0.025 0.000 1.262 53 C CA 0.799 59.803 59.018 -0.024 0.000 1.733 53 C CB -0.907 26.823 27.740 -0.016 0.000 2.010 53 C HN 0.426 nan 8.230 nan 0.000 0.483 54 L N -0.506 120.706 121.223 -0.019 0.000 2.044 54 L HA -0.090 4.251 4.340 0.002 0.000 0.205 54 L C 2.362 179.171 176.870 -0.103 0.000 1.075 54 L CA 0.854 55.673 54.840 -0.034 0.000 0.747 54 L CB -0.658 41.410 42.059 0.015 0.000 0.903 54 L HN 0.216 nan 8.230 nan 0.000 0.435 55 L N 0.023 121.163 121.223 -0.138 0.000 2.201 55 L HA -0.127 4.214 4.340 0.002 0.000 0.212 55 L C 2.352 179.155 176.870 -0.112 0.000 1.105 55 L CA 1.510 56.239 54.840 -0.185 0.000 0.775 55 L CB -0.852 41.119 42.059 -0.147 0.000 0.913 55 L HN 0.153 nan 8.230 nan 0.000 0.440 56 K N -0.526 119.826 120.400 -0.080 0.000 2.281 56 K HA -0.137 4.184 4.320 0.002 0.000 0.203 56 K C 1.163 177.748 176.600 -0.025 0.000 1.046 56 K CA 0.949 57.204 56.287 -0.053 0.000 0.938 56 K CB 0.166 32.641 32.500 -0.043 0.000 0.737 56 K HN 0.234 nan 8.250 nan 0.000 0.458 57 E N -0.295 119.894 120.200 -0.019 0.000 2.526 57 E HA 0.119 4.470 4.350 0.002 0.000 0.208 57 E C -0.247 176.400 176.600 0.079 0.000 0.997 57 E CA 0.169 56.578 56.400 0.016 0.000 0.961 57 E CB 0.737 30.433 29.700 -0.006 0.000 1.030 57 E HN 0.185 nan 8.360 nan 0.000 0.483 58 L N 2.144 123.403 121.223 0.061 0.000 2.445 58 L HA 0.296 4.637 4.340 0.002 0.000 0.252 58 L C -0.258 176.660 176.870 0.080 0.000 1.105 58 L CA -0.289 54.657 54.840 0.177 0.000 0.943 58 L CB 0.612 42.680 42.059 0.015 0.000 1.277 58 L HN -0.385 nan 8.230 nan 0.000 0.465 59 K N 2.708 123.161 120.400 0.088 0.000 2.347 59 K HA 0.464 4.785 4.320 0.002 0.000 0.262 59 K C -1.018 175.408 176.600 -0.291 0.000 1.052 59 K CA -0.476 55.768 56.287 -0.072 0.000 0.946 59 K CB 1.718 34.202 32.500 -0.028 0.000 1.220 59 K HN 0.376 nan 8.250 nan 0.000 0.450 60 H N 2.412 121.225 119.070 -0.428 0.000 3.038 60 H HA 0.056 4.613 4.556 0.002 0.000 0.362 60 H C 0.488 175.643 175.328 -0.289 0.000 1.167 60 H CA -0.362 55.346 56.048 -0.566 0.000 1.197 60 H CB 1.829 31.021 29.762 -0.949 0.000 1.840 60 H HN 0.502 nan 8.280 nan 0.000 0.540 61 K N 2.065 122.111 120.400 -0.589 0.000 2.209 61 K HA -0.071 4.250 4.320 0.002 0.000 0.204 61 K C -0.066 176.503 176.600 -0.052 0.000 1.048 61 K CA 1.276 57.408 56.287 -0.258 0.000 0.940 61 K CB 0.225 32.557 32.500 -0.279 0.000 0.729 61 K HN 0.307 nan 8.250 nan 0.000 0.451 62 N N 0.722 119.519 118.700 0.162 0.000 2.251 62 N HA 0.220 4.961 4.740 0.002 0.000 0.217 62 N C -0.465 175.080 175.510 0.059 0.000 1.124 62 N CA 0.108 53.217 53.050 0.098 0.000 0.843 62 N CB 0.601 39.138 38.487 0.082 0.000 1.024 62 N HN 0.216 nan 8.380 nan 0.000 0.501 63 I N 0.545 121.157 120.570 0.070 0.000 2.465 63 I HA 0.167 4.338 4.170 0.002 0.000 0.291 63 I C 0.182 176.323 176.117 0.040 0.000 1.014 63 I CA -0.950 60.398 61.300 0.080 0.000 1.093 63 I CB 2.849 40.891 38.000 0.071 0.000 1.267 63 I HN -0.278 nan 8.210 nan 0.000 0.431 64 V N 6.237 126.195 119.914 0.074 0.000 2.644 64 V HA 0.011 4.132 4.120 0.002 0.000 0.305 64 V C 0.328 176.472 176.094 0.083 0.000 1.053 64 V CA 0.353 62.688 62.300 0.058 0.000 1.186 64 V CB 0.662 32.502 31.823 0.030 0.000 0.895 64 V HN 0.680 nan 8.190 nan 0.000 0.490 65 R N 5.305 125.819 120.500 0.023 0.000 2.202 65 R HA 0.437 4.778 4.340 0.002 0.000 0.334 65 R C -0.840 175.312 176.300 -0.248 0.000 1.036 65 R CA -0.440 55.585 56.100 -0.125 0.000 0.878 65 R CB 0.878 31.052 30.300 -0.210 0.000 1.067 65 R HN 0.720 nan 8.270 nan 0.000 0.457 66 L N 4.789 125.835 121.223 -0.294 0.000 2.278 66 L HA 0.276 4.617 4.340 0.002 0.000 0.287 66 L C 0.037 176.665 176.870 -0.403 0.000 1.072 66 L CA 0.559 55.045 54.840 -0.591 0.000 0.819 66 L CB 0.670 42.394 42.059 -0.558 0.000 1.176 66 L HN 0.857 nan 8.230 nan 0.000 0.435 67 H N 1.742 120.684 119.070 -0.213 0.000 2.418 67 H HA 0.287 4.844 4.556 0.002 0.000 0.300 67 H C -0.260 175.012 175.328 -0.093 0.000 1.041 67 H CA 0.437 56.425 56.048 -0.100 0.000 1.364 67 H CB 0.633 30.376 29.762 -0.032 0.000 1.439 67 H HN 0.610 nan 8.280 nan 0.000 0.540 68 D N -0.851 119.540 120.400 -0.014 0.000 2.622 68 D HA 0.275 4.916 4.640 0.002 0.000 0.255 68 D C -1.548 174.711 176.300 -0.069 0.000 1.246 68 D CA -0.509 53.485 54.000 -0.011 0.000 0.795 68 D CB 2.444 43.284 40.800 0.067 0.000 1.369 68 D HN -0.164 nan 8.370 nan 0.000 0.425 69 V N 1.982 121.880 119.914 -0.027 0.000 2.577 69 V HA 0.555 4.676 4.120 0.002 0.000 0.303 69 V C -0.433 175.681 176.094 0.035 0.000 1.042 69 V CA -0.604 61.686 62.300 -0.017 0.000 0.872 69 V CB 1.612 33.418 31.823 -0.028 0.000 0.998 69 V HN 0.408 nan 8.190 nan 0.000 0.423 70 L N 3.991 125.249 121.223 0.057 0.000 2.346 70 L HA 0.618 4.959 4.340 0.002 0.000 0.274 70 L C -0.350 176.608 176.870 0.146 0.000 1.007 70 L CA -0.550 54.347 54.840 0.094 0.000 0.818 70 L CB 1.946 44.063 42.059 0.096 0.000 1.284 70 L HN 0.709 nan 8.230 nan 0.000 0.424 71 H N 1.869 120.953 119.070 0.023 0.000 2.887 71 H HA 0.317 4.874 4.556 0.002 0.000 0.300 71 H C -0.655 174.685 175.328 0.020 0.000 1.038 71 H CA -0.159 55.901 56.048 0.020 0.000 1.352 71 H CB 1.433 31.203 29.762 0.014 0.000 1.473 71 H HN 0.648 nan 8.280 nan 0.000 0.503 72 S N 3.197 118.865 115.700 -0.054 0.000 3.073 72 S HA 0.105 4.576 4.470 0.002 0.000 0.252 72 S C -0.078 174.477 174.600 -0.076 0.000 0.953 72 S CA 0.061 58.191 58.200 -0.117 0.000 1.105 72 S CB 0.395 63.569 63.200 -0.042 0.000 1.070 72 S HN 0.825 nan 8.310 nan 0.000 0.574 73 D N 0.868 121.239 120.400 -0.049 0.000 2.034 73 D HA 0.060 4.701 4.640 0.002 0.000 0.239 73 D C 0.455 176.753 176.300 -0.003 0.000 1.437 73 D CA 0.034 54.001 54.000 -0.056 0.000 1.115 73 D CB -0.393 40.398 40.800 -0.016 0.000 2.733 73 D HN 0.178 nan 8.370 nan 0.000 0.258 74 K N -0.031 120.399 120.400 0.050 0.000 2.625 74 K HA 0.316 4.637 4.320 0.002 0.000 0.190 74 K C -0.520 176.143 176.600 0.106 0.000 1.174 74 K CA -0.042 56.294 56.287 0.081 0.000 1.103 74 K CB 2.074 34.605 32.500 0.051 0.000 0.900 74 K HN 0.141 nan 8.250 nan 0.000 0.540 75 K N 0.785 121.260 120.400 0.125 0.000 2.435 75 K HA 0.437 4.758 4.320 0.002 0.000 0.251 75 K C -1.207 175.504 176.600 0.186 0.000 0.954 75 K CA -1.049 55.317 56.287 0.131 0.000 0.820 75 K CB 2.286 34.839 32.500 0.089 0.000 1.292 75 K HN -0.198 nan 8.250 nan 0.000 0.436 76 L N 1.487 122.798 121.223 0.146 0.000 2.272 76 L HA 0.327 4.668 4.340 0.002 0.000 0.289 76 L C -0.763 176.178 176.870 0.118 0.000 1.032 76 L CA 0.199 55.116 54.840 0.127 0.000 0.810 76 L CB 1.681 43.785 42.059 0.074 0.000 1.205 76 L HN 0.571 nan 8.230 nan 0.000 0.422 77 T N 5.704 120.315 114.554 0.095 0.000 2.772 77 T HA 0.504 4.855 4.350 0.002 0.000 0.288 77 T C -0.190 174.535 174.700 0.041 0.000 0.994 77 T CA -0.454 61.687 62.100 0.068 0.000 0.951 77 T CB 0.417 69.299 68.868 0.023 0.000 0.933 77 T HN 0.286 nan 8.240 nan 0.000 0.447 78 L N 3.296 124.563 121.223 0.072 0.000 2.276 78 L HA 0.562 4.903 4.340 0.002 0.000 0.286 78 L C -0.207 176.629 176.870 -0.056 0.000 1.061 78 L CA -1.102 53.727 54.840 -0.018 0.000 0.807 78 L CB 0.794 42.890 42.059 0.061 0.000 1.177 78 L HN 0.294 nan 8.230 nan 0.000 0.429 79 V N 3.971 123.767 119.914 -0.196 0.000 2.350 79 V HA 0.410 4.531 4.120 0.002 0.000 0.276 79 V C -0.179 175.808 176.094 -0.179 0.000 1.028 79 V CA -0.176 62.043 62.300 -0.134 0.000 0.860 79 V CB 0.857 32.603 31.823 -0.128 0.000 0.990 79 V HN 0.424 nan 8.190 nan 0.000 0.453 80 F N 2.063 122.025 119.950 0.021 0.000 2.556 80 F HA 0.469 4.997 4.527 0.002 0.000 0.327 80 F C 0.808 176.654 175.800 0.076 0.000 1.059 80 F CA -1.036 56.938 58.000 -0.045 0.000 0.953 80 F CB 1.344 40.326 39.000 -0.030 0.000 1.227 80 F HN 0.630 nan 8.300 nan 0.000 0.478 81 E N 1.103 121.404 120.200 0.169 0.000 2.437 81 E HA -0.024 4.327 4.350 0.002 0.000 0.263 81 E C -1.153 175.607 176.600 0.267 0.000 1.030 81 E CA -0.209 56.366 56.400 0.292 0.000 0.934 81 E CB 0.629 30.436 29.700 0.178 0.000 0.943 81 E HN 0.514 nan 8.360 nan 0.000 0.444 82 F N 2.813 122.841 119.950 0.130 0.000 2.404 82 F HA 0.364 4.892 4.527 0.002 0.000 0.345 82 F C -0.815 175.010 175.800 0.043 0.000 1.110 82 F CA -0.646 57.400 58.000 0.077 0.000 1.130 82 F CB 0.760 39.808 39.000 0.080 0.000 1.129 82 F HN 0.499 nan 8.300 nan 0.000 0.500 83 C N 6.131 124.940 119.300 -0.818 0.000 2.493 83 C HA 0.303 4.764 4.460 0.002 0.000 0.326 83 C C 1.084 175.426 174.990 -1.080 0.000 1.200 83 C CA -0.715 57.868 59.018 -0.724 0.000 1.739 83 C CB 1.600 29.100 27.740 -0.399 0.000 2.300 83 C HN 0.833 nan 8.230 nan 0.000 0.500 84 D N 0.448 120.511 120.400 -0.561 0.000 2.149 84 D HA -0.036 4.605 4.640 0.002 0.000 0.201 84 D C 0.643 176.821 176.300 -0.204 0.000 0.972 84 D CA 1.303 55.118 54.000 -0.308 0.000 0.835 84 D CB 0.310 41.093 40.800 -0.029 0.000 0.966 84 D HN 0.838 nan 8.370 nan 0.000 0.476 85 Q N 0.681 120.363 119.800 -0.196 0.000 2.575 85 Q HA 0.361 4.702 4.340 0.002 0.000 0.290 85 Q C -1.881 174.016 176.000 -0.172 0.000 0.963 85 Q CA -0.976 54.752 55.803 -0.125 0.000 0.783 85 Q CB 1.665 30.397 28.738 -0.011 0.000 1.467 85 Q HN -0.131 nan 8.270 nan 0.000 0.402 86 D N 0.286 120.597 120.400 -0.147 0.000 2.387 86 D HA 0.198 4.839 4.640 0.002 0.000 0.255 86 D C 0.596 176.777 176.300 -0.199 0.000 1.081 86 D CA -0.854 53.032 54.000 -0.190 0.000 0.994 86 D CB 1.014 41.713 40.800 -0.167 0.000 1.127 86 D HN 0.481 nan 8.370 nan 0.000 0.513 87 L N 0.151 121.190 121.223 -0.307 0.000 2.131 87 L HA -0.031 4.310 4.340 0.002 0.000 0.210 87 L C 1.969 178.550 176.870 -0.481 0.000 1.092 87 L CA 1.795 56.353 54.840 -0.469 0.000 0.759 87 L CB -0.800 40.919 42.059 -0.566 0.000 0.903 87 L HN 0.542 nan 8.230 nan 0.000 0.435 88 K N -0.084 120.185 120.400 -0.219 0.000 2.026 88 K HA -0.218 4.103 4.320 0.002 0.000 0.208 88 K C 2.270 178.906 176.600 0.059 0.000 1.048 88 K CA 1.672 57.955 56.287 -0.005 0.000 0.929 88 K CB -0.200 32.328 32.500 0.047 0.000 0.713 88 K HN 0.252 nan 8.250 nan 0.000 0.439 89 K N -1.044 119.364 120.400 0.013 0.000 2.148 89 K HA -0.168 4.153 4.320 0.002 0.000 0.204 89 K C 2.075 178.717 176.600 0.071 0.000 1.050 89 K CA 1.258 57.571 56.287 0.043 0.000 0.942 89 K CB -0.216 32.293 32.500 0.015 0.000 0.724 89 K HN 0.216 nan 8.250 nan 0.000 0.446 90 Y N 0.386 120.638 120.300 -0.079 0.000 2.224 90 Y HA -0.194 4.357 4.550 0.002 0.000 0.289 90 Y C 1.568 177.520 175.900 0.087 0.000 1.146 90 Y CA 1.618 59.696 58.100 -0.037 0.000 1.182 90 Y CB -0.253 38.139 38.460 -0.113 0.000 0.983 90 Y HN 0.027 nan 8.280 nan 0.000 0.524 91 F N 0.076 120.128 119.950 0.170 0.000 2.134 91 F HA -0.273 4.255 4.527 0.002 0.000 0.299 91 F C 2.147 177.948 175.800 0.002 0.000 1.097 91 F CA 0.866 58.921 58.000 0.092 0.000 1.264 91 F CB -0.172 38.897 39.000 0.114 0.000 1.001 91 F HN 0.078 nan 8.300 nan 0.000 0.479 92 D N -0.210 120.307 120.400 0.194 0.000 2.178 92 D HA -0.115 4.526 4.640 0.002 0.000 0.202 92 D C 2.214 178.527 176.300 0.021 0.000 0.974 92 D CA 1.110 55.163 54.000 0.089 0.000 0.841 92 D CB -0.209 40.635 40.800 0.074 0.000 0.953 92 D HN 0.118 nan 8.370 nan 0.000 0.478 93 S N -0.245 115.439 115.700 -0.027 0.000 2.428 93 S HA -0.090 4.381 4.470 0.002 0.000 0.230 93 S C 1.994 176.523 174.600 -0.118 0.000 1.014 93 S CA 0.821 58.973 58.200 -0.081 0.000 0.957 93 S CB 0.047 63.173 63.200 -0.124 0.000 0.784 93 S HN 0.533 nan 8.310 nan 0.000 0.499 94 C N 0.786 119.997 119.300 -0.148 0.000 2.863 94 C HA 0.551 5.012 4.460 0.002 0.000 0.284 94 C C 0.514 175.481 174.990 -0.038 0.000 1.426 94 C CA -0.906 58.035 59.018 -0.128 0.000 1.782 94 C CB -1.684 25.910 27.740 -0.244 0.000 2.554 94 C HN 0.455 nan 8.230 nan 0.000 0.566 95 N N 1.152 119.843 118.700 -0.014 0.000 2.735 95 N HA -0.124 4.617 4.740 0.002 0.000 0.248 95 N C 1.006 176.513 175.510 -0.006 0.000 1.083 95 N CA 1.649 54.696 53.050 -0.005 0.000 0.703 95 N CB -1.525 36.953 38.487 -0.016 0.000 1.005 95 N HN 1.770 nan 8.380 nan 0.000 0.550 96 G N -0.423 108.393 108.800 0.027 0.000 2.296 96 G HA2 -0.313 3.648 3.960 0.002 0.000 0.282 96 G HA3 -0.313 3.648 3.960 0.002 0.000 0.282 96 G C -0.302 174.589 174.900 -0.014 0.000 1.014 96 G CA 0.574 45.663 45.100 -0.018 0.000 0.812 96 G HN 0.749 nan 8.290 nan 0.000 0.508 97 D N -0.196 120.223 120.400 0.032 0.000 2.462 97 D HA 0.523 5.164 4.640 0.002 0.000 0.249 97 D C 0.100 176.442 176.300 0.071 0.000 1.117 97 D CA -0.594 53.421 54.000 0.025 0.000 0.900 97 D CB 0.384 41.184 40.800 0.000 0.000 1.039 97 D HN 0.046 nan 8.370 nan 0.000 0.516 98 L N 2.516 123.808 121.223 0.116 0.000 2.334 98 L HA 0.326 4.667 4.340 0.002 0.000 0.277 98 L C 0.538 177.448 176.870 0.068 0.000 1.075 98 L CA -0.522 54.402 54.840 0.140 0.000 0.804 98 L CB 1.362 43.548 42.059 0.213 0.000 1.174 98 L HN 0.307 nan 8.230 nan 0.000 0.438 99 D N 3.426 123.853 120.400 0.044 0.000 2.414 99 D HA 0.075 4.716 4.640 0.002 0.000 0.242 99 D C -1.599 174.716 176.300 0.023 0.000 1.129 99 D CA -0.848 53.166 54.000 0.024 0.000 0.885 99 D CB 1.170 41.978 40.800 0.014 0.000 1.198 99 D HN 0.322 nan 8.370 nan 0.000 0.437 100 P HA -0.184 nan 4.420 nan 0.000 0.217 100 P C 0.686 178.008 177.300 0.036 0.000 1.148 100 P CA 1.094 64.221 63.100 0.046 0.000 0.828 100 P CB 0.154 31.875 31.700 0.035 0.000 0.783 101 E N -0.891 119.321 120.200 0.020 0.000 2.152 101 E HA -0.068 4.283 4.350 0.002 0.000 0.192 101 E C 2.090 178.706 176.600 0.025 0.000 0.983 101 E CA 0.857 57.280 56.400 0.038 0.000 0.818 101 E CB -0.507 29.224 29.700 0.051 0.000 0.758 101 E HN 0.355 nan 8.360 nan 0.000 0.467 102 I N 0.646 121.175 120.570 -0.068 0.000 2.353 102 I HA -0.205 3.966 4.170 0.002 0.000 0.248 102 I C 2.398 178.325 176.117 -0.316 0.000 1.119 102 I CA 0.427 61.552 61.300 -0.291 0.000 1.417 102 I CB -0.174 37.595 38.000 -0.386 0.000 1.078 102 I HN -0.108 nan 8.210 nan 0.000 0.421 103 V N 1.130 121.008 119.914 -0.060 0.000 2.278 103 V HA -0.388 3.733 4.120 0.002 0.000 0.251 103 V C 2.540 178.767 176.094 0.222 0.000 1.062 103 V CA 2.247 64.632 62.300 0.140 0.000 1.038 103 V CB -0.727 31.234 31.823 0.230 0.000 0.646 103 V HN 0.430 nan 8.190 nan 0.000 0.447 104 K N -0.333 120.149 120.400 0.136 0.000 2.057 104 K HA -0.180 4.141 4.320 0.002 0.000 0.206 104 K C 2.527 179.197 176.600 0.116 0.000 1.050 104 K CA 1.614 57.914 56.287 0.022 0.000 0.935 104 K CB -0.309 31.925 32.500 -0.444 0.000 0.715 104 K HN 0.407 nan 8.250 nan 0.000 0.439 105 S N -0.201 115.636 115.700 0.229 0.000 2.356 105 S HA -0.126 4.345 4.470 0.002 0.000 0.223 105 S C 1.816 176.709 174.600 0.489 0.000 1.032 105 S CA 1.071 59.577 58.200 0.510 0.000 1.005 105 S CB -0.363 63.056 63.200 0.366 0.000 0.867 105 S HN 0.309 nan 8.310 nan 0.000 0.449 106 F N 1.292 121.353 119.950 0.184 0.000 2.134 106 F HA 0.033 4.561 4.527 0.002 0.000 0.299 106 F C 2.183 178.039 175.800 0.094 0.000 1.097 106 F CA 0.444 58.499 58.000 0.092 0.000 1.264 106 F CB -1.444 37.577 39.000 0.035 0.000 1.001 106 F HN 0.268 nan 8.300 nan 0.000 0.479 107 L N -0.758 120.663 121.223 0.330 0.000 2.027 107 L HA -0.196 4.145 4.340 0.002 0.000 0.206 107 L C 2.348 179.311 176.870 0.154 0.000 1.074 107 L CA 1.392 56.345 54.840 0.189 0.000 0.745 107 L CB -1.142 40.939 42.059 0.036 0.000 0.898 107 L HN 0.049 nan 8.230 nan 0.000 0.433 108 F N 0.257 120.214 119.950 0.012 0.000 2.091 108 F HA -0.319 4.209 4.527 0.001 0.000 0.299 108 F C 2.505 178.202 175.800 -0.171 0.000 1.103 108 F CA 2.221 59.968 58.000 -0.420 0.000 1.228 108 F CB -0.330 38.490 39.000 -0.300 0.000 0.984 108 F HN 0.231 nan 8.300 nan 0.000 0.477 109 Q N -0.521 119.327 119.800 0.081 0.000 2.083 109 Q HA -0.169 4.172 4.340 0.002 0.000 0.198 109 Q C 2.195 178.133 176.000 -0.103 0.000 0.969 109 Q CA 1.415 57.218 55.803 -0.000 0.000 0.838 109 Q CB -0.466 28.347 28.738 0.126 0.000 0.900 109 Q HN 0.465 nan 8.270 nan 0.000 0.436 110 L N 0.800 121.975 121.223 -0.080 0.000 2.042 110 L HA -0.193 4.148 4.340 0.002 0.000 0.210 110 L C 1.907 178.670 176.870 -0.178 0.000 1.076 110 L CA 1.699 56.462 54.840 -0.128 0.000 0.749 110 L CB -0.409 41.593 42.059 -0.095 0.000 0.893 110 L HN 0.181 nan 8.230 nan 0.000 0.432 111 L N -0.898 120.199 121.223 -0.209 0.000 2.093 111 L HA -0.160 4.181 4.340 0.002 0.000 0.208 111 L C 2.643 179.333 176.870 -0.299 0.000 1.085 111 L CA 0.984 55.682 54.840 -0.236 0.000 0.755 111 L CB -0.626 41.290 42.059 -0.238 0.000 0.904 111 L HN 0.223 nan 8.230 nan 0.000 0.435 112 K N 0.121 120.280 120.400 -0.400 0.000 2.026 112 K HA -0.119 4.202 4.320 0.002 0.000 0.208 112 K C 2.104 178.483 176.600 -0.369 0.000 1.048 112 K CA 1.535 57.602 56.287 -0.365 0.000 0.929 112 K CB -0.528 31.765 32.500 -0.344 0.000 0.713 112 K HN 0.399 nan 8.250 nan 0.000 0.439 113 G N 1.418 110.039 108.800 -0.299 0.000 2.402 113 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 113 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 113 G C 1.508 176.290 174.900 -0.196 0.000 1.162 113 G CA 0.302 45.240 45.100 -0.270 0.000 0.777 113 G HN 0.110 nan 8.290 nan 0.000 0.539 114 L N 1.507 122.587 121.223 -0.239 0.000 2.056 114 L HA 0.161 4.502 4.340 0.002 0.000 0.207 114 L C 2.936 179.535 176.870 -0.452 0.000 1.078 114 L CA 1.946 56.566 54.840 -0.366 0.000 0.749 114 L CB -0.948 40.912 42.059 -0.331 0.000 0.901 114 L HN 0.207 nan 8.230 nan 0.000 0.433 115 G N -1.459 107.194 108.800 -0.245 0.000 2.440 115 G HA2 -0.369 3.592 3.960 0.002 0.000 0.218 115 G HA3 -0.369 3.592 3.960 0.002 0.000 0.218 115 G C 1.627 176.484 174.900 -0.072 0.000 1.154 115 G CA 0.940 45.972 45.100 -0.114 0.000 0.767 115 G HN 0.420 nan 8.290 nan 0.000 0.552 116 F N 1.049 120.840 119.950 -0.266 0.000 2.146 116 F HA -0.087 4.441 4.527 0.002 0.000 0.298 116 F C 2.796 178.537 175.800 -0.098 0.000 1.096 116 F CA 1.338 59.207 58.000 -0.219 0.000 1.275 116 F CB -0.411 38.323 39.000 -0.443 0.000 1.008 116 F HN 0.201 nan 8.300 nan 0.000 0.480 117 C N 0.224 119.533 119.300 0.015 0.000 2.413 117 C HA -0.226 4.235 4.460 0.002 0.000 0.277 117 C C 2.739 177.783 174.990 0.090 0.000 1.228 117 C CA 1.312 60.365 59.018 0.059 0.000 1.731 117 C CB -1.590 26.235 27.740 0.142 0.000 2.042 117 C HN 0.517 nan 8.230 nan 0.000 0.468 118 H N 1.337 120.455 119.070 0.081 0.000 2.352 118 H HA -0.095 4.462 4.556 0.002 0.000 0.299 118 H C 2.551 177.913 175.328 0.057 0.000 1.097 118 H CA 2.079 58.211 56.048 0.139 0.000 1.311 118 H CB -0.936 28.895 29.762 0.115 0.000 1.377 118 H HN 0.633 nan 8.280 nan 0.000 0.504 119 S N 0.509 116.240 115.700 0.051 0.000 2.453 119 S HA -0.045 4.426 4.470 0.002 0.000 0.231 119 S C 1.714 176.212 174.600 -0.171 0.000 1.005 119 S CA 0.473 58.637 58.200 -0.061 0.000 0.949 119 S CB 0.158 63.286 63.200 -0.120 0.000 0.774 119 S HN 0.167 nan 8.310 nan 0.000 0.510 120 R N 1.352 121.704 120.500 -0.247 0.000 2.388 120 R HA 0.282 4.623 4.340 0.002 0.000 0.247 120 R C -0.324 175.849 176.300 -0.211 0.000 0.931 120 R CA 0.110 56.050 56.100 -0.267 0.000 1.082 120 R CB -1.300 28.778 30.300 -0.369 0.000 1.135 120 R HN 0.521 nan 8.270 nan 0.000 0.525 121 N N -0.540 118.023 118.700 -0.227 0.000 2.758 121 N HA -0.147 4.594 4.740 0.002 0.000 0.248 121 N C -1.429 173.882 175.510 -0.333 0.000 1.076 121 N CA 0.630 53.320 53.050 -0.600 0.000 0.696 121 N CB -0.940 37.085 38.487 -0.769 0.000 0.979 121 N HN -0.063 nan 8.380 nan 0.000 0.550 122 V N 0.748 120.744 119.914 0.136 0.000 2.487 122 V HA 0.491 4.612 4.120 0.002 0.000 0.298 122 V C 0.343 176.737 176.094 0.501 0.000 1.028 122 V CA -0.780 61.699 62.300 0.297 0.000 0.860 122 V CB 1.948 33.905 31.823 0.224 0.000 0.991 122 V HN 0.127 nan 8.190 nan 0.000 0.427 123 L N 3.858 125.339 121.223 0.430 0.000 2.307 123 L HA 0.491 4.832 4.340 0.002 0.000 0.282 123 L C 1.335 178.342 176.870 0.229 0.000 1.051 123 L CA -0.591 54.435 54.840 0.309 0.000 0.804 123 L CB 1.085 43.224 42.059 0.133 0.000 1.197 123 L HN 0.751 nan 8.230 nan 0.000 0.431 124 H N 4.206 123.326 119.070 0.084 0.000 2.329 124 H HA 0.055 4.612 4.556 0.002 0.000 0.306 124 H C 0.686 175.951 175.328 -0.105 0.000 1.062 124 H CA 1.155 57.134 56.048 -0.115 0.000 1.364 124 H CB 0.562 30.160 29.762 -0.272 0.000 1.409 124 H HN 0.624 nan 8.280 nan 0.000 0.519 125 R N -0.190 120.353 120.500 0.071 0.000 3.989 125 R HA -0.174 4.167 4.340 0.002 0.000 0.377 125 R C -0.621 175.671 176.300 -0.013 0.000 1.158 125 R CA 1.069 57.169 56.100 0.000 0.000 1.035 125 R CB -1.621 28.663 30.300 -0.027 0.000 1.557 125 R HN 0.332 nan 8.270 nan 0.000 0.551 126 D N 0.250 120.692 120.400 0.070 0.000 2.914 126 D HA 0.207 4.848 4.640 0.002 0.000 0.349 126 D C -0.589 175.773 176.300 0.103 0.000 1.540 126 D CA -0.247 53.770 54.000 0.028 0.000 0.778 126 D CB 0.396 41.129 40.800 -0.113 0.000 1.213 126 D HN 0.118 nan 8.370 nan 0.000 0.451 127 L N 2.195 123.458 121.223 0.067 0.000 2.530 127 L HA 0.201 4.542 4.340 0.002 0.000 0.273 127 L C 0.126 176.798 176.870 -0.330 0.000 1.141 127 L CA 0.653 55.404 54.840 -0.149 0.000 0.905 127 L CB -0.131 41.855 42.059 -0.122 0.000 1.202 127 L HN 0.116 nan 8.230 nan 0.000 0.473 128 K N 2.781 122.932 120.400 -0.414 0.000 2.579 128 K HA 0.466 4.787 4.320 0.002 0.000 0.284 128 K C -2.762 173.625 176.600 -0.354 0.000 0.990 128 K CA -1.627 54.243 56.287 -0.694 0.000 0.880 128 K CB 1.152 33.188 32.500 -0.774 0.000 1.488 128 K HN -0.106 nan 8.250 nan 0.000 0.425 129 P HA -0.265 nan 4.420 nan 0.000 0.216 129 P C 0.951 178.148 177.300 -0.172 0.000 1.153 129 P CA 1.508 64.522 63.100 -0.144 0.000 0.858 129 P CB 0.082 31.800 31.700 0.029 0.000 0.789 130 Q N -1.378 118.344 119.800 -0.130 0.000 2.364 130 Q HA -0.083 4.258 4.340 0.002 0.000 0.207 130 Q C 0.767 176.675 176.000 -0.153 0.000 0.970 130 Q CA 1.177 56.906 55.803 -0.124 0.000 0.888 130 Q CB -1.010 27.677 28.738 -0.084 0.000 0.951 130 Q HN 0.314 nan 8.270 nan 0.000 0.469 131 N N 0.147 118.745 118.700 -0.170 0.000 2.322 131 N HA 0.134 4.875 4.740 0.002 0.000 0.194 131 N C -0.773 174.615 175.510 -0.203 0.000 1.126 131 N CA 0.086 53.040 53.050 -0.161 0.000 0.845 131 N CB 0.411 38.835 38.487 -0.106 0.000 0.976 131 N HN 0.103 nan 8.380 nan 0.000 0.475 132 L N 1.453 122.535 121.223 -0.236 0.000 2.280 132 L HA 0.446 4.787 4.340 0.002 0.000 0.287 132 L C -0.201 176.491 176.870 -0.298 0.000 1.023 132 L CA -0.439 54.235 54.840 -0.276 0.000 0.819 132 L CB 1.155 43.026 42.059 -0.312 0.000 1.212 132 L HN -0.104 nan 8.230 nan 0.000 0.420 133 L N 4.618 125.675 121.223 -0.278 0.000 2.307 133 L HA 0.578 4.919 4.340 0.002 0.000 0.282 133 L C -0.441 176.230 176.870 -0.332 0.000 1.051 133 L CA -0.574 54.095 54.840 -0.285 0.000 0.804 133 L CB 1.581 43.492 42.059 -0.247 0.000 1.197 133 L HN 0.310 nan 8.230 nan 0.000 0.431 134 I N 2.255 122.621 120.570 -0.340 0.000 2.509 134 I HA 0.356 4.527 4.170 0.002 0.000 0.293 134 I C -0.215 175.776 176.117 -0.209 0.000 1.020 134 I CA -0.543 60.543 61.300 -0.357 0.000 1.088 134 I CB 1.646 39.350 38.000 -0.493 0.000 1.267 134 I HN 0.673 nan 8.210 nan 0.000 0.430 135 N N 3.753 122.370 118.700 -0.137 0.000 2.482 135 N HA 0.373 5.114 4.740 0.002 0.000 0.279 135 N C 0.957 176.475 175.510 0.014 0.000 1.182 135 N CA -0.767 52.249 53.050 -0.058 0.000 0.969 135 N CB 1.942 40.410 38.487 -0.031 0.000 1.201 135 N HN 0.425 nan 8.380 nan 0.000 0.523 136 R N 0.708 121.236 120.500 0.047 0.000 2.115 136 R HA -0.051 4.290 4.340 0.002 0.000 0.230 136 R C 1.177 177.523 176.300 0.078 0.000 1.111 136 R CA 0.925 57.075 56.100 0.082 0.000 0.976 136 R CB -0.138 30.212 30.300 0.084 0.000 0.870 136 R HN 0.590 nan 8.270 nan 0.000 0.445 137 N N -0.050 118.686 118.700 0.059 0.000 2.182 137 N HA -0.181 4.560 4.740 0.002 0.000 0.192 137 N C 1.126 176.678 175.510 0.070 0.000 1.007 137 N CA 1.778 54.859 53.050 0.052 0.000 0.873 137 N CB -0.082 38.427 38.487 0.037 0.000 0.998 137 N HN 0.511 nan 8.380 nan 0.000 0.436 138 G N 0.787 109.643 108.800 0.094 0.000 2.131 138 G HA2 -0.238 3.723 3.960 0.002 0.000 0.223 138 G HA3 -0.238 3.723 3.960 0.002 0.000 0.223 138 G C -0.366 174.637 174.900 0.173 0.000 0.990 138 G CA -0.080 45.124 45.100 0.172 0.000 0.671 138 G HN 0.404 nan 8.290 nan 0.000 0.521 139 E N -0.478 119.759 120.200 0.062 0.000 2.313 139 E HA 0.597 4.948 4.350 0.002 0.000 0.276 139 E C 0.037 176.588 176.600 -0.082 0.000 1.031 139 E CA -0.485 55.928 56.400 0.021 0.000 0.857 139 E CB 1.877 31.575 29.700 -0.004 0.000 1.040 139 E HN 0.341 nan 8.360 nan 0.000 0.408 140 L N 2.762 123.925 121.223 -0.100 0.000 2.346 140 L HA 0.468 4.809 4.340 0.002 0.000 0.276 140 L C -1.207 175.570 176.870 -0.155 0.000 1.006 140 L CA -0.537 54.160 54.840 -0.239 0.000 0.817 140 L CB 0.882 42.742 42.059 -0.331 0.000 1.272 140 L HN 0.402 nan 8.230 nan 0.000 0.421 141 K N 4.671 124.963 120.400 -0.180 0.000 2.443 141 K HA 0.416 4.737 4.320 0.002 0.000 0.252 141 K C -1.392 175.134 176.600 -0.122 0.000 0.933 141 K CA -0.761 55.459 56.287 -0.111 0.000 0.792 141 K CB 2.290 34.738 32.500 -0.086 0.000 1.185 141 K HN 0.375 nan 8.250 nan 0.000 0.425 142 L N 2.966 124.147 121.223 -0.070 0.000 2.360 142 L HA 0.463 4.804 4.340 0.002 0.000 0.276 142 L C -0.645 176.286 176.870 0.103 0.000 1.121 142 L CA 0.633 55.421 54.840 -0.087 0.000 0.845 142 L CB 0.411 42.402 42.059 -0.112 0.000 1.143 142 L HN 0.814 nan 8.230 nan 0.000 0.452 143 A N 3.833 126.666 122.820 0.023 0.000 2.437 143 A HA 0.733 5.054 4.320 0.002 0.000 0.292 143 A C -0.519 177.157 177.584 0.153 0.000 1.173 143 A CA -0.674 51.442 52.037 0.132 0.000 0.785 143 A CB 0.843 19.798 19.000 -0.075 0.000 1.351 143 A HN 0.772 nan 8.150 nan 0.000 0.431 144 N N -0.936 117.867 118.700 0.172 0.000 2.531 144 N HA -0.133 4.608 4.740 0.002 0.000 0.279 144 N C -0.864 174.645 175.510 -0.002 0.000 1.267 144 N CA 0.700 53.794 53.050 0.073 0.000 0.663 144 N CB -1.188 37.268 38.487 -0.051 0.000 0.886 144 N HN 0.554 nan 8.380 nan 0.000 0.544 145 F N -0.363 119.591 119.950 0.005 0.000 2.660 145 F HA 0.307 4.835 4.527 0.002 0.000 0.297 145 F C 2.074 177.850 175.800 -0.041 0.000 1.132 145 F CA 0.062 58.017 58.000 -0.075 0.000 1.372 145 F CB 0.349 39.376 39.000 0.044 0.000 1.003 145 F HN 0.473 nan 8.300 nan 0.000 0.524 146 G N -0.522 108.353 108.800 0.126 0.000 2.484 146 G HA2 -0.109 3.852 3.960 0.002 0.000 0.218 146 G HA3 -0.109 3.852 3.960 0.002 0.000 0.218 146 G C 1.323 176.243 174.900 0.034 0.000 1.130 146 G CA 0.507 45.693 45.100 0.143 0.000 0.784 146 G HN 0.207 nan 8.290 nan 0.000 0.543 147 L N 0.576 121.763 121.223 -0.059 0.000 2.640 147 L HA 0.516 4.857 4.340 0.002 0.000 0.230 147 L C 1.530 178.346 176.870 -0.090 0.000 1.123 147 L CA -0.857 53.940 54.840 -0.073 0.000 0.900 147 L CB -0.139 41.861 42.059 -0.099 0.000 1.146 147 L HN 0.179 nan 8.230 nan 0.000 0.484 148 A N 0.847 123.610 122.820 -0.095 0.000 2.287 148 A HA 0.708 5.029 4.320 0.002 0.000 0.273 148 A C 0.326 177.940 177.584 0.049 0.000 1.091 148 A CA -0.282 51.737 52.037 -0.030 0.000 0.817 148 A CB 0.416 19.464 19.000 0.080 0.000 1.069 148 A HN 0.396 nan 8.150 nan 0.000 0.492 149 R N -0.342 120.204 120.500 0.078 0.000 2.643 149 R HA 0.676 5.017 4.340 0.002 0.000 0.269 149 R C -0.549 175.820 176.300 0.114 0.000 1.037 149 R CA -0.262 55.880 56.100 0.070 0.000 0.894 149 R CB 1.260 31.566 30.300 0.011 0.000 1.238 149 R HN 1.045 nan 8.270 nan 0.000 0.459 150 A N 2.368 125.238 122.820 0.082 0.000 2.445 150 A HA 0.502 4.823 4.320 0.002 0.000 0.242 150 A C -0.428 177.224 177.584 0.113 0.000 1.075 150 A CA -0.179 51.889 52.037 0.052 0.000 0.777 150 A CB -0.132 18.863 19.000 -0.007 0.000 1.013 150 A HN 0.644 nan 8.150 nan 0.000 0.493 151 F N -1.220 118.732 119.950 0.003 0.000 2.613 151 F HA 0.774 5.302 4.527 0.002 0.000 0.314 151 F C 0.602 176.439 175.800 0.061 0.000 1.075 151 F CA -0.213 57.809 58.000 0.037 0.000 0.945 151 F CB 1.495 40.483 39.000 -0.020 0.000 1.310 151 F HN 1.208 nan 8.300 nan 0.000 0.467 152 G N 1.622 110.569 108.800 0.245 0.000 3.134 152 G HA2 -0.090 3.871 3.960 0.002 0.000 0.195 152 G HA3 -0.090 3.871 3.960 0.002 0.000 0.195 152 G C -0.288 174.666 174.900 0.090 0.000 1.054 152 G CA -0.301 44.862 45.100 0.105 0.000 0.828 152 G HN 0.818 nan 8.290 nan 0.000 0.462 153 I N 3.663 124.281 120.570 0.080 0.000 2.692 153 I HA 0.298 4.469 4.170 0.002 0.000 0.284 153 I C -1.506 174.642 176.117 0.051 0.000 1.159 153 I CA -1.597 59.734 61.300 0.052 0.000 1.423 153 I CB 1.033 39.059 38.000 0.044 0.000 1.380 153 I HN -0.005 nan 8.210 nan 0.000 0.580 154 P HA 0.085 nan 4.420 nan 0.000 0.264 154 P C -1.110 176.171 177.300 -0.031 0.000 1.193 154 P CA 0.160 63.254 63.100 -0.010 0.000 0.763 154 P CB 0.478 32.172 31.700 -0.011 0.000 0.810 155 V N 4.410 124.269 119.914 -0.092 0.000 2.888 155 V HA 0.239 4.360 4.120 0.002 0.000 0.309 155 V C 1.375 177.357 176.094 -0.187 0.000 1.114 155 V CA -0.596 61.620 62.300 -0.140 0.000 0.940 155 V CB 2.398 34.093 31.823 -0.212 0.000 1.021 155 V HN 0.386 nan 8.190 nan 0.000 0.426 156 R N 1.576 121.993 120.500 -0.138 0.000 2.070 156 R HA -0.016 4.325 4.340 0.002 0.000 0.233 156 R C 0.583 176.775 176.300 -0.179 0.000 1.137 156 R CA 2.130 58.157 56.100 -0.122 0.000 0.945 156 R CB 0.012 30.268 30.300 -0.072 0.000 0.845 156 R HN 0.933 nan 8.270 nan 0.000 0.430 157 C N -4.624 114.543 119.300 -0.221 0.000 3.312 157 C HA 0.501 4.962 4.460 0.002 0.000 0.332 157 C C -0.797 174.025 174.990 -0.280 0.000 1.340 157 C CA -2.021 56.831 59.018 -0.277 0.000 1.265 157 C CB 0.291 27.967 27.740 -0.108 0.000 1.563 157 C HN 0.295 nan 8.230 nan 0.000 0.471 158 Y N 0.359 120.589 120.300 -0.117 0.000 2.545 158 Y HA 0.606 5.157 4.550 0.002 0.000 0.324 158 Y C 1.206 177.123 175.900 0.029 0.000 1.220 158 Y CA -0.500 57.540 58.100 -0.100 0.000 1.290 158 Y CB 1.152 39.401 38.460 -0.352 0.000 1.355 158 Y HN 0.858 nan 8.280 nan 0.000 0.516 159 S N 0.272 116.145 115.700 0.289 0.000 2.549 159 S HA 0.295 4.766 4.470 0.002 0.000 0.279 159 S C 0.666 175.452 174.600 0.310 0.000 1.321 159 S CA -0.138 58.198 58.200 0.226 0.000 1.054 159 S CB 0.609 63.909 63.200 0.166 0.000 0.899 159 S HN 0.769 nan 8.310 nan 0.000 0.497 160 A N 4.043 126.997 122.820 0.223 0.000 2.251 160 A HA 0.228 4.549 4.320 0.002 0.000 0.209 160 A C 1.055 178.692 177.584 0.089 0.000 1.187 160 A CA 0.133 52.282 52.037 0.187 0.000 0.823 160 A CB -0.023 19.066 19.000 0.148 0.000 0.846 160 A HN 0.783 nan 8.150 nan 0.000 0.486 161 E N 1.190 121.440 120.200 0.083 0.000 2.341 161 E HA 0.286 4.637 4.350 0.002 0.000 0.279 161 E C -0.812 175.806 176.600 0.030 0.000 1.395 161 E CA 0.043 56.468 56.400 0.042 0.000 1.648 161 E CB 0.037 29.761 29.700 0.040 0.000 1.524 161 E HN 0.418 nan 8.360 nan 0.000 0.462 162 V N -2.730 117.188 119.914 0.007 0.000 3.040 162 V HA 0.642 4.763 4.120 0.002 0.000 0.312 162 V C 0.038 176.105 176.094 -0.045 0.000 1.115 162 V CA -1.099 61.191 62.300 -0.016 0.000 0.998 162 V CB 1.924 33.742 31.823 -0.009 0.000 1.042 162 V HN 0.031 nan 8.190 nan 0.000 0.433 163 V N 0.090 119.989 119.914 -0.025 0.000 3.456 163 V HA -0.164 3.957 4.120 0.002 0.000 0.495 163 V C 0.481 176.598 176.094 0.039 0.000 0.682 163 V CA 0.683 62.994 62.300 0.017 0.000 2.042 163 V CB -1.792 30.049 31.823 0.029 0.000 2.479 163 V HN 1.382 nan 8.190 nan 0.000 0.506 164 T N 6.047 120.639 114.554 0.063 0.000 2.923 164 T HA 0.111 4.462 4.350 0.002 0.000 0.304 164 T C 1.182 175.945 174.700 0.105 0.000 1.044 164 T CA 0.616 62.749 62.100 0.055 0.000 1.141 164 T CB 0.564 69.487 68.868 0.091 0.000 1.023 164 T HN 0.972 nan 8.240 nan 0.000 0.533 165 L N 3.763 124.979 121.223 -0.013 0.000 2.034 165 L HA -0.144 4.198 4.340 0.002 0.000 0.217 165 L C 1.885 178.859 176.870 0.172 0.000 1.077 165 L CA 2.009 56.868 54.840 0.031 0.000 0.769 165 L CB -0.619 41.433 42.059 -0.012 0.000 0.890 165 L HN 0.763 nan 8.230 nan 0.000 0.435 166 W N -1.141 120.139 121.300 -0.033 0.000 2.387 166 W HA -0.159 4.502 4.660 0.002 0.000 0.272 166 W C 1.838 178.148 176.519 -0.349 0.000 1.224 166 W CA 0.766 57.968 57.345 -0.237 0.000 1.210 166 W CB -1.114 28.088 29.460 -0.430 0.000 1.125 166 W HN 0.321 nan 8.180 nan 0.000 0.572 167 Y N -1.193 119.316 120.300 0.348 0.000 2.531 167 Y HA 0.273 4.824 4.550 0.002 0.000 0.249 167 Y C 1.225 177.322 175.900 0.329 0.000 1.168 167 Y CA -0.636 57.660 58.100 0.327 0.000 1.226 167 Y CB -0.230 38.361 38.460 0.218 0.000 1.177 167 Y HN -0.345 nan 8.280 nan 0.000 0.527 168 R N 2.920 123.580 120.500 0.266 0.000 2.357 168 R HA 0.249 4.590 4.340 0.002 0.000 0.296 168 R C -2.709 173.439 176.300 -0.252 0.000 1.052 168 R CA -1.790 54.336 56.100 0.044 0.000 0.988 168 R CB 0.538 30.818 30.300 -0.033 0.000 1.025 168 R HN -0.073 nan 8.270 nan 0.000 0.469 169 P HA 0.143 nan 4.420 nan 0.000 0.274 169 P C -2.411 174.395 177.300 -0.823 0.000 1.237 169 P CA -1.551 60.818 63.100 -1.218 0.000 0.793 169 P CB 0.615 31.889 31.700 -0.711 0.000 0.977 170 P HA -0.199 nan 4.420 nan 0.000 0.216 170 P C 1.188 178.435 177.300 -0.089 0.000 1.150 170 P CA 1.623 64.416 63.100 -0.512 0.000 0.837 170 P CB -0.234 31.316 31.700 -0.251 0.000 0.786 171 D N -0.551 119.926 120.400 0.127 0.000 2.117 171 D HA -0.104 4.537 4.640 0.002 0.000 0.197 171 D C 1.784 178.197 176.300 0.190 0.000 0.987 171 D CA 1.145 55.382 54.000 0.396 0.000 0.829 171 D CB -1.084 39.945 40.800 0.383 0.000 0.961 171 D HN 0.063 nan 8.370 nan 0.000 0.460 172 V N 0.999 120.910 119.914 -0.005 0.000 2.548 172 V HA -0.151 3.970 4.120 0.002 0.000 0.249 172 V C 2.772 178.841 176.094 -0.042 0.000 1.055 172 V CA 0.835 63.115 62.300 -0.033 0.000 1.065 172 V CB -0.529 31.182 31.823 -0.187 0.000 0.681 172 V HN 0.137 nan 8.190 nan 0.000 0.462 173 L N -1.283 119.849 121.223 -0.152 0.000 2.201 173 L HA -0.090 4.251 4.340 0.002 0.000 0.212 173 L C 2.030 178.831 176.870 -0.115 0.000 1.105 173 L CA 1.622 56.338 54.840 -0.208 0.000 0.775 173 L CB -0.445 41.366 42.059 -0.414 0.000 0.913 173 L HN 0.268 nan 8.230 nan 0.000 0.440 174 F N -0.349 119.606 119.950 0.009 0.000 2.773 174 F HA 0.168 4.696 4.527 0.002 0.000 0.304 174 F C 1.600 177.436 175.800 0.060 0.000 1.129 174 F CA 0.197 58.227 58.000 0.049 0.000 1.378 174 F CB 0.245 39.289 39.000 0.073 0.000 1.095 174 F HN 0.207 nan 8.300 nan 0.000 0.565 175 G N 0.969 109.893 108.800 0.206 0.000 2.132 175 G HA2 -0.188 3.773 3.960 0.002 0.000 0.228 175 G HA3 -0.188 3.773 3.960 0.002 0.000 0.228 175 G C 0.190 175.190 174.900 0.166 0.000 1.000 175 G CA -0.216 44.978 45.100 0.156 0.000 0.693 175 G HN 0.561 nan 8.290 nan 0.000 0.515 176 A N -0.127 122.814 122.820 0.201 0.000 2.546 176 A HA 0.549 4.870 4.320 0.002 0.000 0.243 176 A C 1.420 179.152 177.584 0.247 0.000 1.063 176 A CA 0.958 53.126 52.037 0.219 0.000 0.757 176 A CB 0.356 19.517 19.000 0.268 0.000 0.991 176 A HN 0.298 nan 8.150 nan 0.000 0.503 177 K N 1.667 122.161 120.400 0.157 0.000 2.356 177 K HA 0.203 4.524 4.320 0.002 0.000 0.195 177 K C -0.267 176.320 176.600 -0.022 0.000 1.037 177 K CA 0.622 56.968 56.287 0.099 0.000 1.014 177 K CB 0.037 32.548 32.500 0.019 0.000 0.815 177 K HN 0.689 nan 8.250 nan 0.000 0.507 178 L N 1.665 122.884 121.223 -0.005 0.000 2.349 178 L HA 0.402 4.743 4.340 0.002 0.000 0.278 178 L C -0.961 175.949 176.870 0.066 0.000 0.996 178 L CA -1.317 53.446 54.840 -0.129 0.000 0.825 178 L CB 1.165 43.148 42.059 -0.126 0.000 1.243 178 L HN 0.018 nan 8.230 nan 0.000 0.412 179 Y N 0.738 121.143 120.300 0.176 0.000 2.615 179 Y HA 0.828 5.379 4.550 0.002 0.000 0.341 179 Y C -0.072 175.814 175.900 -0.022 0.000 1.089 179 Y CA -1.092 57.046 58.100 0.063 0.000 1.049 179 Y CB 1.262 39.745 38.460 0.038 0.000 1.296 179 Y HN 0.522 nan 8.280 nan 0.000 0.470 180 S N -1.081 114.652 115.700 0.055 0.000 2.841 180 S HA 0.293 4.764 4.470 0.002 0.000 0.274 180 S C 0.987 175.400 174.600 -0.312 0.000 1.044 180 S CA 0.004 58.055 58.200 -0.249 0.000 0.952 180 S CB 0.360 63.452 63.200 -0.180 0.000 1.331 180 S HN 1.021 nan 8.310 nan 0.000 0.610 181 T N 0.020 114.283 114.554 -0.485 0.000 2.977 181 T HA -0.103 4.248 4.350 0.002 0.000 0.271 181 T C 1.941 176.439 174.700 -0.337 0.000 1.105 181 T CA 1.490 63.214 62.100 -0.627 0.000 1.116 181 T CB -1.268 67.093 68.868 -0.845 0.000 0.878 181 T HN 0.775 nan 8.240 nan 0.000 0.509 182 S N 1.568 117.176 115.700 -0.153 0.000 2.419 182 S HA -0.096 4.375 4.470 0.002 0.000 0.235 182 S C 1.926 176.538 174.600 0.020 0.000 1.019 182 S CA 0.835 59.014 58.200 -0.035 0.000 0.982 182 S CB -0.927 62.262 63.200 -0.019 0.000 0.789 182 S HN 0.605 nan 8.310 nan 0.000 0.490 183 I N 2.052 122.611 120.570 -0.019 0.000 2.208 183 I HA -0.227 3.944 4.170 0.002 0.000 0.245 183 I C 1.550 177.707 176.117 0.067 0.000 1.097 183 I CA 2.033 63.306 61.300 -0.044 0.000 1.363 183 I CB -0.188 37.676 38.000 -0.226 0.000 1.051 183 I HN 0.165 nan 8.210 nan 0.000 0.413 184 D N 0.119 120.578 120.400 0.100 0.000 2.234 184 D HA -0.107 4.534 4.640 0.002 0.000 0.205 184 D C 2.227 178.633 176.300 0.176 0.000 0.962 184 D CA 0.896 54.995 54.000 0.166 0.000 0.855 184 D CB -0.061 40.905 40.800 0.277 0.000 0.951 184 D HN 0.318 nan 8.370 nan 0.000 0.500 185 M N -0.354 119.353 119.600 0.178 0.000 2.117 185 M HA -0.139 4.342 4.480 0.002 0.000 0.262 185 M C 2.147 178.544 176.300 0.162 0.000 1.065 185 M CA 0.865 56.255 55.300 0.150 0.000 1.114 185 M CB -1.317 31.356 32.600 0.121 0.000 1.361 185 M HN 0.298 nan 8.290 nan 0.000 0.408 186 W N 1.582 122.905 121.300 0.038 0.000 2.333 186 W HA -0.208 4.453 4.660 0.002 0.000 0.316 186 W C 2.051 178.637 176.519 0.111 0.000 1.215 186 W CA 2.079 59.457 57.345 0.056 0.000 1.278 186 W CB -0.440 29.033 29.460 0.021 0.000 1.154 186 W HN 0.245 nan 8.180 nan 0.000 0.486 187 S N 0.867 116.750 115.700 0.306 0.000 2.399 187 S HA -0.145 4.326 4.470 0.002 0.000 0.231 187 S C 2.034 176.714 174.600 0.133 0.000 1.022 187 S CA 1.514 59.875 58.200 0.268 0.000 0.983 187 S CB -0.716 62.621 63.200 0.229 0.000 0.803 187 S HN 0.371 nan 8.310 nan 0.000 0.480 188 A N 1.515 124.378 122.820 0.070 0.000 1.968 188 A HA 0.185 4.506 4.320 0.002 0.000 0.217 188 A C 2.312 179.922 177.584 0.044 0.000 1.169 188 A CA 1.428 53.485 52.037 0.034 0.000 0.638 188 A CB -1.258 17.747 19.000 0.009 0.000 0.812 188 A HN 0.507 nan 8.150 nan 0.000 0.446 189 G N -0.698 108.089 108.800 -0.021 0.000 2.418 189 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 189 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 189 G C 1.565 176.413 174.900 -0.086 0.000 1.158 189 G CA 1.329 46.390 45.100 -0.065 0.000 0.771 189 G HN 0.510 nan 8.290 nan 0.000 0.545 190 C N 0.281 119.510 119.300 -0.118 0.000 2.429 190 C HA 0.031 4.492 4.460 0.002 0.000 0.277 190 C C 2.829 177.886 174.990 0.112 0.000 1.262 190 C CA 0.504 59.503 59.018 -0.033 0.000 1.733 190 C CB -0.994 26.830 27.740 0.140 0.000 2.010 190 C HN 0.474 nan 8.230 nan 0.000 0.483 191 I N -0.053 120.640 120.570 0.206 0.000 2.179 191 I HA -0.196 3.975 4.170 0.002 0.000 0.242 191 I C 2.442 178.714 176.117 0.258 0.000 1.088 191 I CA 1.381 62.822 61.300 0.235 0.000 1.357 191 I CB -0.554 37.538 38.000 0.153 0.000 1.051 191 I HN 0.206 nan 8.210 nan 0.000 0.409 192 F N 2.078 122.041 119.950 0.022 0.000 2.087 192 F HA -0.346 4.182 4.527 0.002 0.000 0.299 192 F C 2.481 178.251 175.800 -0.050 0.000 1.100 192 F CA 1.484 59.476 58.000 -0.013 0.000 1.226 192 F CB -0.934 38.012 39.000 -0.091 0.000 0.983 192 F HN 0.078 nan 8.300 nan 0.000 0.479 193 A N -0.168 122.593 122.820 -0.099 0.000 1.933 193 A HA -0.200 4.121 4.320 0.002 0.000 0.218 193 A C 2.168 179.642 177.584 -0.184 0.000 1.175 193 A CA 1.732 53.608 52.037 -0.268 0.000 0.628 193 A CB -0.774 18.033 19.000 -0.322 0.000 0.814 193 A HN 0.571 nan 8.150 nan 0.000 0.444 194 E N -0.590 119.570 120.200 -0.066 0.000 2.047 194 E HA -0.162 4.189 4.350 0.002 0.000 0.191 194 E C 1.858 178.408 176.600 -0.083 0.000 0.987 194 E CA 1.012 57.355 56.400 -0.095 0.000 0.799 194 E CB -0.299 29.445 29.700 0.073 0.000 0.752 194 E HN 0.399 nan 8.360 nan 0.000 0.449 195 L N 0.829 122.165 121.223 0.189 0.000 2.013 195 L HA -0.173 4.168 4.340 0.002 0.000 0.212 195 L C 2.216 179.158 176.870 0.121 0.000 1.073 195 L CA 1.934 56.959 54.840 0.308 0.000 0.753 195 L CB -0.942 41.371 42.059 0.424 0.000 0.890 195 L HN 0.074 nan 8.230 nan 0.000 0.432 196 A N -2.087 120.729 122.820 -0.005 0.000 2.278 196 A HA 0.033 4.354 4.320 0.002 0.000 0.212 196 A C 1.758 179.257 177.584 -0.142 0.000 1.213 196 A CA 0.713 52.686 52.037 -0.107 0.000 0.840 196 A CB -0.356 18.443 19.000 -0.334 0.000 0.866 196 A HN 0.505 nan 8.150 nan 0.000 0.489 197 N N -1.457 117.156 118.700 -0.146 0.000 3.327 197 N HA 0.397 5.138 4.740 0.002 0.000 0.196 197 N C 0.590 176.004 175.510 -0.161 0.000 1.296 197 N CA 1.357 54.309 53.050 -0.164 0.000 1.122 197 N CB 0.399 38.765 38.487 -0.202 0.000 1.279 197 N HN 0.197 nan 8.380 nan 0.000 0.559 198 A N -1.258 121.422 122.820 -0.233 0.000 2.574 198 A HA 0.504 4.825 4.320 0.002 0.000 0.246 198 A C 0.662 178.018 177.584 -0.380 0.000 1.025 198 A CA 0.561 52.464 52.037 -0.225 0.000 1.043 198 A CB -0.526 18.376 19.000 -0.163 0.000 1.177 198 A HN 0.856 nan 8.150 nan 0.000 0.526 199 G N 0.494 108.922 108.800 -0.621 0.000 2.283 199 G HA2 -0.252 3.709 3.960 0.002 0.000 0.280 199 G HA3 -0.252 3.709 3.960 0.002 0.000 0.280 199 G C 0.002 174.519 174.900 -0.639 0.000 1.029 199 G CA 0.585 44.942 45.100 -1.239 0.000 0.840 199 G HN 0.508 nan 8.290 nan 0.000 0.505 200 R N -0.422 119.864 120.500 -0.357 0.000 2.589 200 R HA 0.448 4.789 4.340 0.002 0.000 0.293 200 R C -2.559 173.611 176.300 -0.218 0.000 0.963 200 R CA -2.324 53.643 56.100 -0.222 0.000 0.905 200 R CB 0.971 31.145 30.300 -0.209 0.000 1.144 200 R HN 0.021 nan 8.270 nan 0.000 0.459 201 P HA -0.061 nan 4.420 nan 0.000 0.262 201 P C 0.876 177.921 177.300 -0.425 0.000 1.182 201 P CA -0.127 62.805 63.100 -0.281 0.000 0.761 201 P CB 0.502 31.951 31.700 -0.419 0.000 0.795 202 L N 4.118 125.045 121.223 -0.494 0.000 2.046 202 L HA -0.014 4.327 4.340 0.002 0.000 0.208 202 L C 0.544 176.927 176.870 -0.810 0.000 1.077 202 L CA 1.954 56.340 54.840 -0.758 0.000 0.747 202 L CB -0.583 40.808 42.059 -1.112 0.000 0.896 202 L HN 0.239 nan 8.230 nan 0.000 0.432 203 F N 0.943 120.691 119.950 -0.337 0.000 2.449 203 F HA 0.394 4.922 4.527 0.002 0.000 0.344 203 F C -2.043 173.425 175.800 -0.553 0.000 1.180 203 F CA -2.838 54.964 58.000 -0.330 0.000 1.209 203 F CB 0.164 39.055 39.000 -0.182 0.000 1.440 203 F HN 0.025 nan 8.300 nan 0.000 0.526 204 P HA 0.165 nan 4.420 nan 0.000 0.225 204 P C 0.587 177.597 177.300 -0.484 0.000 1.813 204 P CA 0.188 62.493 63.100 -1.325 0.000 1.013 204 P CB 0.427 31.413 31.700 -1.190 0.000 1.961 205 G N 1.727 110.457 108.800 -0.116 0.000 2.527 205 G HA2 -0.007 3.954 3.960 0.002 0.000 0.248 205 G HA3 -0.007 3.954 3.960 0.002 0.000 0.248 205 G C 0.696 175.751 174.900 0.259 0.000 1.231 205 G CA -0.479 44.671 45.100 0.084 0.000 0.838 205 G HN 0.236 nan 8.290 nan 0.000 0.570 206 N N -0.536 118.253 118.700 0.149 0.000 2.424 206 N HA 0.145 4.886 4.740 0.002 0.000 0.178 206 N C -0.249 175.322 175.510 0.100 0.000 1.060 206 N CA 0.887 54.023 53.050 0.144 0.000 0.901 206 N CB 0.328 38.868 38.487 0.088 0.000 0.979 206 N HN 0.784 nan 8.380 nan 0.000 0.451 207 D N -3.094 117.352 120.400 0.077 0.000 2.779 207 D HA 0.090 4.731 4.640 0.002 0.000 0.331 207 D C 0.430 176.743 176.300 0.021 0.000 1.331 207 D CA -0.739 53.288 54.000 0.043 0.000 0.866 207 D CB 0.719 41.539 40.800 0.034 0.000 1.409 207 D HN -0.298 nan 8.370 nan 0.000 0.486 208 V N -0.154 119.761 119.914 0.001 0.000 2.343 208 V HA -0.177 3.944 4.120 0.002 0.000 0.247 208 V C 1.830 177.897 176.094 -0.045 0.000 1.051 208 V CA 2.500 64.777 62.300 -0.038 0.000 1.036 208 V CB -0.848 30.958 31.823 -0.029 0.000 0.654 208 V HN 0.760 nan 8.190 nan 0.000 0.451 209 D N 0.025 120.443 120.400 0.029 0.000 2.097 209 D HA -0.222 4.419 4.640 0.002 0.000 0.197 209 D C 1.900 178.248 176.300 0.079 0.000 0.984 209 D CA 1.486 55.554 54.000 0.114 0.000 0.826 209 D CB -0.223 40.643 40.800 0.109 0.000 0.973 209 D HN 0.395 nan 8.370 nan 0.000 0.460 210 D N -0.752 119.669 120.400 0.034 0.000 2.149 210 D HA -0.196 4.445 4.640 0.002 0.000 0.198 210 D C 1.896 178.157 176.300 -0.065 0.000 0.990 210 D CA 0.984 54.989 54.000 0.009 0.000 0.839 210 D CB -0.204 40.610 40.800 0.023 0.000 0.948 210 D HN 0.167 nan 8.370 nan 0.000 0.460 211 Q N -0.161 119.580 119.800 -0.098 0.000 2.046 211 Q HA -0.009 4.332 4.340 0.002 0.000 0.200 211 Q C 2.265 178.021 176.000 -0.407 0.000 0.975 211 Q CA 1.180 56.877 55.803 -0.176 0.000 0.836 211 Q CB -0.424 28.237 28.738 -0.130 0.000 0.896 211 Q HN 0.367 nan 8.270 nan 0.000 0.428 212 L N -0.019 120.896 121.223 -0.515 0.000 2.046 212 L HA -0.205 4.136 4.340 0.002 0.000 0.208 212 L C 2.341 178.664 176.870 -0.911 0.000 1.077 212 L CA 1.480 55.734 54.840 -0.977 0.000 0.747 212 L CB -0.276 41.087 42.059 -1.159 0.000 0.896 212 L HN 0.177 nan 8.230 nan 0.000 0.432 213 K N -0.393 119.808 120.400 -0.333 0.000 2.026 213 K HA -0.157 4.164 4.320 0.002 0.000 0.208 213 K C 2.216 178.667 176.600 -0.248 0.000 1.048 213 K CA 1.290 57.531 56.287 -0.076 0.000 0.929 213 K CB -0.086 32.495 32.500 0.136 0.000 0.713 213 K HN 0.184 nan 8.250 nan 0.000 0.439 214 R N 0.486 120.841 120.500 -0.241 0.000 2.091 214 R HA -0.126 4.215 4.340 0.002 0.000 0.238 214 R C 2.284 178.415 176.300 -0.281 0.000 1.136 214 R CA 1.545 57.542 56.100 -0.172 0.000 0.959 214 R CB -0.422 29.856 30.300 -0.036 0.000 0.856 214 R HN 0.197 nan 8.270 nan 0.000 0.437 215 I N -0.216 119.941 120.570 -0.688 0.000 2.202 215 I HA -0.258 3.913 4.170 0.002 0.000 0.242 215 I C 1.740 177.721 176.117 -0.226 0.000 1.091 215 I CA 1.194 61.962 61.300 -0.885 0.000 1.368 215 I CB -0.199 37.227 38.000 -0.956 0.000 1.058 215 I HN 0.036 nan 8.210 nan 0.000 0.410 216 F N 0.632 120.459 119.950 -0.204 0.000 2.259 216 F HA -0.069 4.459 4.527 0.002 0.000 0.298 216 F C 2.591 178.288 175.800 -0.171 0.000 1.088 216 F CA 0.928 58.904 58.000 -0.040 0.000 1.358 216 F CB -1.057 38.039 39.000 0.160 0.000 1.040 216 F HN -0.036 nan 8.300 nan 0.000 0.505 217 R N -0.079 120.196 120.500 -0.374 0.000 2.096 217 R HA -0.149 4.192 4.340 0.002 0.000 0.235 217 R C 2.091 178.313 176.300 -0.130 0.000 1.127 217 R CA 0.999 56.737 56.100 -0.603 0.000 0.968 217 R CB -0.382 29.574 30.300 -0.572 0.000 0.861 217 R HN 0.265 nan 8.270 nan 0.000 0.440 218 L N -0.326 120.901 121.223 0.006 0.000 2.168 218 L HA -0.002 4.339 4.340 0.002 0.000 0.203 218 L C 1.524 178.464 176.870 0.116 0.000 1.078 218 L CA 1.336 56.228 54.840 0.088 0.000 0.780 218 L CB -0.060 42.116 42.059 0.196 0.000 0.939 218 L HN 0.120 nan 8.230 nan 0.000 0.451 219 L N -0.435 120.889 121.223 0.168 0.000 2.416 219 L HA 0.463 4.804 4.340 0.002 0.000 0.216 219 L C 0.900 177.876 176.870 0.176 0.000 1.098 219 L CA 0.794 55.743 54.840 0.181 0.000 0.840 219 L CB -0.858 41.349 42.059 0.247 0.000 0.981 219 L HN 0.372 nan 8.230 nan 0.000 0.462 220 G N -0.886 108.039 108.800 0.208 0.000 2.650 220 G HA2 -0.157 3.804 3.960 0.002 0.000 0.686 220 G HA3 -0.157 3.804 3.960 0.002 0.000 0.686 220 G C -0.314 174.696 174.900 0.184 0.000 1.205 220 G CA -0.571 44.651 45.100 0.204 0.000 0.781 220 G HN -0.044 nan 8.290 nan 0.000 0.648 221 T N 3.916 118.537 114.554 0.112 0.000 2.749 221 T HA 0.551 4.902 4.350 0.002 0.000 0.295 221 T C -1.879 172.754 174.700 -0.112 0.000 0.936 221 T CA -0.433 61.571 62.100 -0.161 0.000 1.060 221 T CB 1.306 70.107 68.868 -0.111 0.000 0.904 221 T HN 0.541 nan 8.240 nan 0.000 0.500 222 P HA 0.173 nan 4.420 nan 0.000 0.268 222 P C 0.310 177.628 177.300 0.030 0.000 1.205 222 P CA -0.348 62.783 63.100 0.052 0.000 0.771 222 P CB 0.268 32.134 31.700 0.276 0.000 0.858 223 T N -1.805 112.783 114.554 0.056 0.000 2.897 223 T HA 0.226 4.577 4.350 0.002 0.000 0.278 223 T C 1.251 175.971 174.700 0.034 0.000 0.981 223 T CA -0.482 61.634 62.100 0.026 0.000 0.973 223 T CB 0.881 69.763 68.868 0.024 0.000 1.092 223 T HN 0.497 nan 8.240 nan 0.000 0.543 224 E N 0.018 120.212 120.200 -0.010 0.000 2.150 224 E HA -0.203 4.148 4.350 0.002 0.000 0.193 224 E C 1.870 178.481 176.600 0.018 0.000 0.985 224 E CA 1.322 57.702 56.400 -0.033 0.000 0.814 224 E CB -0.221 29.437 29.700 -0.070 0.000 0.752 224 E HN 0.848 nan 8.360 nan 0.000 0.466 225 E N 0.721 120.937 120.200 0.028 0.000 2.072 225 E HA -0.240 4.111 4.350 0.002 0.000 0.191 225 E C 2.145 178.787 176.600 0.070 0.000 0.985 225 E CA 1.417 57.841 56.400 0.039 0.000 0.801 225 E CB 0.021 29.737 29.700 0.028 0.000 0.750 225 E HN 0.418 nan 8.360 nan 0.000 0.452 226 Q N -1.321 118.535 119.800 0.094 0.000 2.230 226 Q HA -0.073 4.268 4.340 0.002 0.000 0.202 226 Q C -0.155 175.971 176.000 0.211 0.000 0.963 226 Q CA 0.696 56.571 55.803 0.120 0.000 0.866 226 Q CB 0.251 29.058 28.738 0.115 0.000 0.931 226 Q HN 0.315 nan 8.270 nan 0.000 0.452 227 W N 0.257 121.548 121.300 -0.015 0.000 1.982 227 W HA 0.333 4.994 4.660 0.002 0.000 0.299 227 W C -2.900 173.587 176.519 -0.054 0.000 1.011 227 W CA -2.635 54.699 57.345 -0.018 0.000 1.324 227 W CB 0.935 30.395 29.460 0.000 0.000 1.372 227 W HN -0.071 nan 8.180 nan 0.000 0.323 228 P HA -0.115 nan 4.420 nan 0.000 0.221 228 P C 1.481 178.717 177.300 -0.106 0.000 1.150 228 P CA 1.903 65.002 63.100 -0.001 0.000 0.800 228 P CB 0.132 31.850 31.700 0.030 0.000 0.787 229 S N -2.320 113.342 115.700 -0.064 0.000 2.605 229 S HA 0.122 4.593 4.470 0.002 0.000 0.217 229 S C 1.701 176.024 174.600 -0.462 0.000 0.958 229 S CA -0.304 57.801 58.200 -0.159 0.000 0.919 229 S CB -0.989 62.225 63.200 0.023 0.000 0.780 229 S HN 0.000 nan 8.310 nan 0.000 0.507 230 M N 2.814 121.868 119.600 -0.910 0.000 2.117 230 M HA -0.128 4.353 4.480 0.002 0.000 0.262 230 M C 2.141 177.750 176.300 -1.152 0.000 1.065 230 M CA 2.131 56.584 55.300 -1.412 0.000 1.114 230 M CB -0.699 30.916 32.600 -1.642 0.000 1.361 230 M HN 0.572 nan 8.290 nan 0.000 0.408 231 T N -2.300 111.591 114.554 -1.104 0.000 3.072 231 T HA -0.003 4.348 4.350 0.002 0.000 0.266 231 T C 1.289 175.553 174.700 -0.725 0.000 1.127 231 T CA 0.716 61.976 62.100 -1.401 0.000 1.107 231 T CB -0.331 67.964 68.868 -0.955 0.000 0.910 231 T HN 0.504 nan 8.240 nan 0.000 0.513 232 K N 0.461 120.577 120.400 -0.474 0.000 2.374 232 K HA 0.340 4.661 4.320 0.002 0.000 0.196 232 K C 0.215 176.714 176.600 -0.168 0.000 1.023 232 K CA -0.192 55.944 56.287 -0.251 0.000 1.103 232 K CB 0.144 32.536 32.500 -0.181 0.000 0.848 232 K HN 0.370 nan 8.250 nan 0.000 0.528 233 L N 1.728 122.829 121.223 -0.203 0.000 2.452 233 L HA 0.073 4.414 4.340 0.002 0.000 0.267 233 L C -1.451 175.423 176.870 0.007 0.000 1.188 233 L CA -1.597 53.203 54.840 -0.068 0.000 0.821 233 L CB 0.391 42.425 42.059 -0.041 0.000 1.102 233 L HN -0.152 nan 8.230 nan 0.000 0.470 234 P HA -0.112 nan 4.420 nan 0.000 0.218 234 P C 0.107 177.457 177.300 0.084 0.000 1.149 234 P CA 1.205 64.339 63.100 0.058 0.000 0.817 234 P CB 0.226 31.963 31.700 0.062 0.000 0.785 235 D N -2.464 118.016 120.400 0.134 0.000 2.559 235 D HA 0.052 4.693 4.640 0.002 0.000 0.234 235 D C -0.045 176.391 176.300 0.226 0.000 1.226 235 D CA -0.475 53.621 54.000 0.161 0.000 0.830 235 D CB -0.403 40.494 40.800 0.163 0.000 1.028 235 D HN 0.179 nan 8.370 nan 0.000 0.492 236 Y N 3.336 123.622 120.300 -0.024 0.000 2.610 236 Y HA 0.032 4.583 4.550 0.002 0.000 0.332 236 Y C 0.326 176.199 175.900 -0.045 0.000 1.201 236 Y CA -0.054 57.887 58.100 -0.265 0.000 1.465 236 Y CB 0.410 38.566 38.460 -0.507 0.000 1.283 236 Y HN -0.101 nan 8.280 nan 0.000 0.563 237 K N 5.796 125.662 120.400 -0.889 0.000 2.508 237 K HA 0.608 4.929 4.320 0.002 0.000 0.260 237 K C -3.323 172.729 176.600 -0.914 0.000 0.949 237 K CA -2.363 53.477 56.287 -0.745 0.000 0.834 237 K CB 1.934 34.292 32.500 -0.237 0.000 1.365 237 K HN 0.232 nan 8.250 nan 0.000 0.437 238 P HA 0.034 nan 4.420 nan 0.000 0.267 238 P C -1.347 175.854 177.300 -0.165 0.000 1.209 238 P CA 0.145 63.131 63.100 -0.190 0.000 0.763 238 P CB 0.054 31.710 31.700 -0.073 0.000 0.816 239 Y N 3.508 123.818 120.300 0.016 0.000 2.496 239 Y HA 0.430 4.981 4.550 0.002 0.000 0.331 239 Y C -1.440 174.457 175.900 -0.005 0.000 1.140 239 Y CA -2.199 55.963 58.100 0.105 0.000 1.166 239 Y CB -0.171 38.503 38.460 0.356 0.000 1.249 239 Y HN 0.362 nan 8.280 nan 0.000 0.479 240 P HA 0.064 nan 4.420 nan 0.000 0.267 240 P C -0.812 176.302 177.300 -0.311 0.000 1.200 240 P CA 0.049 63.000 63.100 -0.249 0.000 0.772 240 P CB 0.414 31.792 31.700 -0.536 0.000 0.855 241 M N 2.703 122.144 119.600 -0.265 0.000 2.201 241 M HA 0.208 4.689 4.480 0.002 0.000 0.345 241 M C -0.588 175.594 176.300 -0.197 0.000 1.352 241 M CA -0.304 54.900 55.300 -0.159 0.000 1.218 241 M CB -1.020 31.535 32.600 -0.075 0.000 1.512 241 M HN 0.310 nan 8.290 nan 0.000 0.447 242 Y N 4.370 124.716 120.300 0.076 0.000 2.310 242 Y HA 0.389 4.940 4.550 0.002 0.000 0.326 242 Y C -1.592 174.345 175.900 0.062 0.000 1.151 242 Y CA -1.984 56.165 58.100 0.082 0.000 1.195 242 Y CB 0.212 38.745 38.460 0.123 0.000 1.210 242 Y HN 0.486 nan 8.280 nan 0.000 0.483 243 P HA 0.052 nan 4.420 nan 0.000 0.271 243 P C -0.331 177.043 177.300 0.123 0.000 1.218 243 P CA -0.149 63.024 63.100 0.121 0.000 0.780 243 P CB 1.216 32.972 31.700 0.093 0.000 0.901 244 A N 2.093 124.969 122.820 0.093 0.000 2.291 244 A HA 0.071 4.392 4.320 0.002 0.000 0.220 244 A C 1.342 178.964 177.584 0.063 0.000 1.262 244 A CA 0.647 52.734 52.037 0.084 0.000 0.867 244 A CB -1.149 17.895 19.000 0.073 0.000 0.888 244 A HN 0.623 nan 8.150 nan 0.000 0.487 245 T N -3.781 110.809 114.554 0.059 0.000 3.069 245 T HA 0.124 4.475 4.350 0.002 0.000 0.252 245 T C 0.549 175.271 174.700 0.036 0.000 1.053 245 T CA 0.167 62.292 62.100 0.042 0.000 0.964 245 T CB -0.329 68.562 68.868 0.039 0.000 1.005 245 T HN 0.156 nan 8.240 nan 0.000 0.532 246 T N 3.119 117.699 114.554 0.044 0.000 2.834 246 T HA 0.335 4.686 4.350 0.002 0.000 0.298 246 T C 0.293 175.000 174.700 0.011 0.000 0.966 246 T CA -0.136 61.982 62.100 0.030 0.000 1.141 246 T CB 1.096 69.987 68.868 0.038 0.000 0.905 246 T HN 0.346 nan 8.240 nan 0.000 0.535 247 S N 2.488 118.186 115.700 -0.003 0.000 2.549 247 S HA 0.219 4.690 4.470 0.002 0.000 0.279 247 S C 1.190 175.767 174.600 -0.038 0.000 1.321 247 S CA -0.760 57.428 58.200 -0.019 0.000 1.054 247 S CB 0.083 63.269 63.200 -0.022 0.000 0.899 247 S HN 0.640 nan 8.310 nan 0.000 0.497 248 L N 5.096 126.287 121.223 -0.053 0.000 2.592 248 L HA 0.063 4.404 4.340 0.002 0.000 0.227 248 L C 1.921 178.728 176.870 -0.105 0.000 1.127 248 L CA 0.050 54.837 54.840 -0.087 0.000 0.884 248 L CB -0.248 41.748 42.059 -0.104 0.000 1.065 248 L HN 0.554 nan 8.230 nan 0.000 0.457 249 V N 0.522 120.388 119.914 -0.081 0.000 2.252 249 V HA -0.309 3.812 4.120 0.002 0.000 0.249 249 V C 1.935 177.975 176.094 -0.090 0.000 1.056 249 V CA 1.984 64.236 62.300 -0.080 0.000 1.022 249 V CB -0.477 31.313 31.823 -0.055 0.000 0.641 249 V HN 0.578 nan 8.190 nan 0.000 0.445 250 N N -0.487 118.163 118.700 -0.084 0.000 2.463 250 N HA -0.006 4.735 4.740 0.002 0.000 0.181 250 N C 1.454 176.895 175.510 -0.115 0.000 1.078 250 N CA 0.569 53.566 53.050 -0.088 0.000 0.902 250 N CB 0.287 38.731 38.487 -0.072 0.000 0.970 250 N HN 0.376 nan 8.380 nan 0.000 0.451 251 V N 0.264 120.097 119.914 -0.135 0.000 2.649 251 V HA -0.015 4.106 4.120 0.002 0.000 0.248 251 V C 1.001 176.970 176.094 -0.208 0.000 1.054 251 V CA 0.844 63.039 62.300 -0.175 0.000 1.073 251 V CB 0.024 31.736 31.823 -0.186 0.000 0.699 251 V HN 0.185 nan 8.190 nan 0.000 0.463 252 V N -2.015 117.775 119.914 -0.208 0.000 2.384 252 V HA 0.433 4.554 4.120 0.002 0.000 0.257 252 V C -1.701 174.285 176.094 -0.180 0.000 0.969 252 V CA -1.371 60.786 62.300 -0.238 0.000 0.910 252 V CB 0.731 32.343 31.823 -0.350 0.000 1.150 252 V HN 0.204 nan 8.190 nan 0.000 0.481 253 P HA -0.040 nan 4.420 nan 0.000 0.226 253 P C 1.103 178.355 177.300 -0.079 0.000 1.153 253 P CA 1.002 64.043 63.100 -0.098 0.000 0.777 253 P CB 0.326 31.975 31.700 -0.084 0.000 0.794 254 K N -1.058 119.291 120.400 -0.085 0.000 2.486 254 K HA 0.076 4.397 4.320 0.002 0.000 0.194 254 K C 0.563 177.142 176.600 -0.035 0.000 1.033 254 K CA 0.172 56.431 56.287 -0.047 0.000 1.004 254 K CB -0.073 32.411 32.500 -0.027 0.000 0.798 254 K HN 0.207 nan 8.250 nan 0.000 0.495 255 L N 2.687 123.858 121.223 -0.086 0.000 2.309 255 L HA 0.146 4.487 4.340 0.002 0.000 0.282 255 L C 0.479 177.320 176.870 -0.049 0.000 1.036 255 L CA -0.745 54.048 54.840 -0.079 0.000 0.806 255 L CB 1.151 43.070 42.059 -0.233 0.000 1.220 255 L HN 0.162 nan 8.230 nan 0.000 0.429 256 N N 2.252 120.955 118.700 0.005 0.000 2.327 256 N HA 0.149 4.890 4.740 0.002 0.000 0.257 256 N C 0.877 176.385 175.510 -0.003 0.000 1.281 256 N CA 0.127 53.183 53.050 0.011 0.000 0.942 256 N CB 0.319 38.835 38.487 0.049 0.000 1.199 256 N HN 0.558 nan 8.380 nan 0.000 0.532 257 A N 0.008 122.832 122.820 0.007 0.000 1.917 257 A HA -0.188 4.133 4.320 0.002 0.000 0.219 257 A C 2.135 179.741 177.584 0.036 0.000 1.182 257 A CA 2.418 54.461 52.037 0.010 0.000 0.633 257 A CB -1.476 17.534 19.000 0.016 0.000 0.819 257 A HN 0.823 nan 8.150 nan 0.000 0.448 258 T N -0.530 114.072 114.554 0.079 0.000 2.821 258 T HA 0.002 4.353 4.350 0.002 0.000 0.267 258 T C 1.923 176.695 174.700 0.121 0.000 1.046 258 T CA 1.334 63.532 62.100 0.163 0.000 1.139 258 T CB -0.501 68.482 68.868 0.192 0.000 0.871 258 T HN 0.598 nan 8.240 nan 0.000 0.454 259 G N 1.377 110.191 108.800 0.024 0.000 2.394 259 G HA2 -0.150 3.811 3.960 0.002 0.000 0.215 259 G HA3 -0.150 3.811 3.960 0.002 0.000 0.215 259 G C 1.721 176.464 174.900 -0.261 0.000 1.165 259 G CA 0.104 45.053 45.100 -0.252 0.000 0.784 259 G HN 0.393 nan 8.290 nan 0.000 0.535 260 R N 0.209 120.604 120.500 -0.175 0.000 2.096 260 R HA -0.052 4.289 4.340 0.002 0.000 0.235 260 R C 2.190 178.424 176.300 -0.110 0.000 1.127 260 R CA 1.235 57.233 56.100 -0.169 0.000 0.968 260 R CB -0.370 29.860 30.300 -0.116 0.000 0.861 260 R HN 0.381 nan 8.270 nan 0.000 0.440 261 D N 0.870 121.243 120.400 -0.046 0.000 2.117 261 D HA -0.170 4.471 4.640 0.002 0.000 0.197 261 D C 1.911 178.170 176.300 -0.068 0.000 0.987 261 D CA 0.934 54.943 54.000 0.015 0.000 0.829 261 D CB 0.193 41.078 40.800 0.142 0.000 0.961 261 D HN 0.061 nan 8.370 nan 0.000 0.460 262 L N 0.906 121.946 121.223 -0.305 0.000 2.046 262 L HA -0.126 4.215 4.340 0.002 0.000 0.208 262 L C 2.410 179.177 176.870 -0.172 0.000 1.077 262 L CA 1.214 55.736 54.840 -0.530 0.000 0.747 262 L CB -0.957 40.558 42.059 -0.906 0.000 0.896 262 L HN 0.096 nan 8.230 nan 0.000 0.432 263 L N -0.367 120.817 121.223 -0.064 0.000 2.012 263 L HA -0.278 4.063 4.340 0.002 0.000 0.210 263 L C 2.507 179.328 176.870 -0.083 0.000 1.073 263 L CA 1.967 56.783 54.840 -0.040 0.000 0.748 263 L CB -0.747 41.164 42.059 -0.245 0.000 0.891 263 L HN 0.451 nan 8.230 nan 0.000 0.431 264 Q N -0.930 118.823 119.800 -0.078 0.000 2.167 264 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 264 Q C 1.989 177.983 176.000 -0.011 0.000 0.970 264 Q CA 1.392 57.172 55.803 -0.038 0.000 0.855 264 Q CB -0.166 28.562 28.738 -0.017 0.000 0.911 264 Q HN 0.610 nan 8.270 nan 0.000 0.438 265 N N 0.161 118.852 118.700 -0.015 0.000 2.270 265 N HA -0.083 4.658 4.740 0.002 0.000 0.181 265 N C 1.681 177.199 175.510 0.014 0.000 1.016 265 N CA 0.864 53.921 53.050 0.011 0.000 0.870 265 N CB 0.121 38.621 38.487 0.022 0.000 0.979 265 N HN 0.244 nan 8.380 nan 0.000 0.431 266 L N 0.444 121.658 121.223 -0.015 0.000 2.095 266 L HA 0.034 4.375 4.340 0.002 0.000 0.204 266 L C 1.233 178.083 176.870 -0.034 0.000 1.080 266 L CA 0.627 55.460 54.840 -0.012 0.000 0.759 266 L CB -0.086 41.953 42.059 -0.034 0.000 0.914 266 L HN 0.010 nan 8.230 nan 0.000 0.439 267 L N 0.959 122.106 121.223 -0.127 0.000 2.998 267 L HA 0.136 4.477 4.340 0.002 0.000 0.234 267 L C 0.016 176.968 176.870 0.136 0.000 1.350 267 L CA -0.187 54.489 54.840 -0.274 0.000 1.202 267 L CB -0.418 41.376 42.059 -0.441 0.000 1.583 267 L HN 0.050 nan 8.230 nan 0.000 0.456 268 K N -0.355 120.172 120.400 0.211 0.000 2.276 268 K HA 0.144 4.465 4.320 0.002 0.000 0.283 268 K C 0.834 177.577 176.600 0.239 0.000 1.044 268 K CA -0.205 56.195 56.287 0.188 0.000 0.944 268 K CB 2.036 34.573 32.500 0.061 0.000 1.012 268 K HN 0.250 nan 8.250 nan 0.000 0.472 269 C N 1.728 121.091 119.300 0.105 0.000 2.446 269 C HA -0.095 4.366 4.460 0.002 0.000 0.277 269 C C 1.441 175.927 174.990 -0.841 0.000 1.275 269 C CA 0.225 59.135 59.018 -0.179 0.000 1.727 269 C CB -0.816 26.976 27.740 0.087 0.000 2.010 269 C HN 0.818 nan 8.230 nan 0.000 0.486 270 N N 1.662 119.791 118.700 -0.951 0.000 2.416 270 N HA 0.046 4.787 4.740 0.002 0.000 0.265 270 N C -1.452 173.718 175.510 -0.568 0.000 1.195 270 N CA -0.983 51.299 53.050 -1.279 0.000 0.943 270 N CB 1.083 39.076 38.487 -0.823 0.000 1.115 270 N HN 0.223 nan 8.380 nan 0.000 0.481 271 P HA -0.155 nan 4.420 nan 0.000 0.218 271 P C 1.276 178.514 177.300 -0.103 0.000 1.148 271 P CA 0.850 63.846 63.100 -0.173 0.000 0.822 271 P CB 0.233 31.885 31.700 -0.079 0.000 0.784 272 V N 0.382 120.230 119.914 -0.110 0.000 2.594 272 V HA -0.209 3.912 4.120 0.002 0.000 0.253 272 V C 2.555 178.622 176.094 -0.044 0.000 1.069 272 V CA 1.728 63.999 62.300 -0.050 0.000 1.082 272 V CB -1.252 30.556 31.823 -0.024 0.000 0.680 272 V HN 0.204 nan 8.190 nan 0.000 0.469 273 Q N -0.655 119.099 119.800 -0.077 0.000 2.432 273 Q HA 0.038 4.379 4.340 0.002 0.000 0.205 273 Q C 0.979 176.974 176.000 -0.008 0.000 0.945 273 Q CA 0.062 55.841 55.803 -0.040 0.000 0.924 273 Q CB 0.135 28.838 28.738 -0.058 0.000 1.016 273 Q HN 0.561 nan 8.270 nan 0.000 0.503 274 R N 1.190 121.686 120.500 -0.007 0.000 2.537 274 R HA 0.167 4.508 4.340 0.002 0.000 0.280 274 R C 0.009 176.333 176.300 0.040 0.000 1.058 274 R CA -0.166 55.955 56.100 0.035 0.000 1.057 274 R CB 0.542 30.878 30.300 0.060 0.000 0.973 274 R HN 0.144 nan 8.270 nan 0.000 0.438 275 I N 2.374 122.975 120.570 0.052 0.000 2.692 275 I HA -0.071 4.100 4.170 0.002 0.000 0.284 275 I C 0.464 176.621 176.117 0.066 0.000 1.159 275 I CA 0.423 61.761 61.300 0.062 0.000 1.423 275 I CB 0.748 38.791 38.000 0.071 0.000 1.380 275 I HN 0.730 nan 8.210 nan 0.000 0.580 276 S N 5.785 121.527 115.700 0.071 0.000 2.603 276 S HA 0.370 4.841 4.470 0.002 0.000 0.268 276 S C 1.123 175.784 174.600 0.100 0.000 1.317 276 S CA -0.207 58.043 58.200 0.083 0.000 1.012 276 S CB 1.631 64.876 63.200 0.076 0.000 0.926 276 S HN 0.824 nan 8.310 nan 0.000 0.539 277 A N 0.760 123.659 122.820 0.132 0.000 1.940 277 A HA -0.134 4.187 4.320 0.002 0.000 0.219 277 A C 2.141 179.754 177.584 0.050 0.000 1.176 277 A CA 1.763 53.851 52.037 0.085 0.000 0.631 277 A CB -1.110 17.938 19.000 0.080 0.000 0.814 277 A HN 0.993 nan 8.150 nan 0.000 0.446 278 E N -0.379 119.861 120.200 0.067 0.000 2.077 278 E HA -0.212 4.139 4.350 0.002 0.000 0.193 278 E C 1.945 178.592 176.600 0.079 0.000 0.989 278 E CA 1.406 57.840 56.400 0.056 0.000 0.800 278 E CB -0.089 29.648 29.700 0.062 0.000 0.746 278 E HN 0.778 nan 8.360 nan 0.000 0.452 279 E N -0.078 120.179 120.200 0.095 0.000 2.152 279 E HA -0.114 4.237 4.350 0.002 0.000 0.192 279 E C 1.940 178.645 176.600 0.174 0.000 0.983 279 E CA 0.678 57.150 56.400 0.120 0.000 0.818 279 E CB -0.029 29.736 29.700 0.108 0.000 0.758 279 E HN 0.251 nan 8.360 nan 0.000 0.467 280 A N 1.087 124.006 122.820 0.164 0.000 1.972 280 A HA -0.130 4.191 4.320 0.002 0.000 0.219 280 A C 2.104 179.912 177.584 0.373 0.000 1.169 280 A CA 0.941 53.116 52.037 0.230 0.000 0.635 280 A CB -0.479 18.610 19.000 0.149 0.000 0.810 280 A HN 0.143 nan 8.150 nan 0.000 0.446 281 L N -1.133 120.218 121.223 0.213 0.000 2.376 281 L HA -0.128 4.213 4.340 0.002 0.000 0.219 281 L C 2.269 179.327 176.870 0.313 0.000 1.133 281 L CA 0.844 55.784 54.840 0.166 0.000 0.816 281 L CB -0.264 41.757 42.059 -0.064 0.000 0.933 281 L HN 0.451 nan 8.230 nan 0.000 0.449 282 Q N -1.686 118.276 119.800 0.270 0.000 2.360 282 Q HA 0.025 4.366 4.340 0.002 0.000 0.202 282 Q C 0.482 176.632 176.000 0.250 0.000 0.915 282 Q CA -0.128 55.813 55.803 0.230 0.000 0.943 282 Q CB 0.188 29.016 28.738 0.149 0.000 1.064 282 Q HN 0.354 nan 8.270 nan 0.000 0.511 283 H N 2.134 121.359 119.070 0.259 0.000 2.848 283 H HA 0.006 4.563 4.556 0.002 0.000 0.341 283 H C -1.568 173.861 175.328 0.169 0.000 1.060 283 H CA -1.371 54.791 56.048 0.190 0.000 1.444 283 H CB 1.282 31.143 29.762 0.165 0.000 1.446 283 H HN 0.007 nan 8.280 nan 0.000 0.583 284 P HA -0.211 nan 4.420 nan 0.000 0.222 284 P C 1.267 178.630 177.300 0.105 0.000 1.142 284 P CA 1.035 64.123 63.100 -0.020 0.000 0.788 284 P CB -0.230 31.397 31.700 -0.122 0.000 0.767 285 Y N 0.258 120.628 120.300 0.116 0.000 2.315 285 Y HA -0.154 4.397 4.550 0.002 0.000 0.288 285 Y C 1.402 177.070 175.900 -0.388 0.000 1.154 285 Y CA 1.481 59.481 58.100 -0.167 0.000 1.229 285 Y CB -0.685 37.566 38.460 -0.349 0.000 0.980 285 Y HN -0.201 nan 8.280 nan 0.000 0.540 286 F N -0.984 118.967 119.950 0.001 0.000 2.664 286 F HA 0.144 4.672 4.527 0.002 0.000 0.303 286 F C 2.313 178.087 175.800 -0.044 0.000 1.092 286 F CA 0.302 58.207 58.000 -0.158 0.000 1.305 286 F CB -0.680 38.367 39.000 0.080 0.000 1.054 286 F HN 0.065 nan 8.300 nan 0.000 0.565 287 S N -1.478 114.298 115.700 0.125 0.000 2.382 287 S HA -0.135 4.336 4.470 0.002 0.000 0.228 287 S C 0.882 175.534 174.600 0.086 0.000 1.027 287 S CA 1.111 59.377 58.200 0.109 0.000 0.991 287 S CB -0.168 63.071 63.200 0.064 0.000 0.823 287 S HN 0.209 nan 8.310 nan 0.000 0.469 288 D N 0.600 121.038 120.400 0.063 0.000 2.485 288 D HA 0.549 5.191 4.640 0.002 0.000 0.256 288 D C -1.366 175.018 176.300 0.141 0.000 1.141 288 D CA -0.340 53.698 54.000 0.063 0.000 0.942 288 D CB 0.277 41.094 40.800 0.028 0.000 1.003 288 D HN 0.207 nan 8.370 nan 0.000 0.507 289 F N 0.529 120.407 119.950 -0.121 0.000 2.824 289 F HA 0.276 4.804 4.527 0.002 0.000 0.330 289 F C 0.690 176.372 175.800 -0.197 0.000 1.175 289 F CA -0.895 56.983 58.000 -0.203 0.000 0.974 289 F CB 1.002 39.802 39.000 -0.333 0.000 1.430 289 F HN 0.180 nan 8.300 nan 0.000 0.507 290 C N 1.008 119.700 119.300 -1.013 0.000 2.684 290 C HA 0.137 4.598 4.460 0.002 0.000 0.283 290 C C -0.329 174.429 174.990 -0.388 0.000 1.346 290 C CA 0.847 59.477 59.018 -0.646 0.000 1.707 290 C CB -1.547 25.754 27.740 -0.732 0.000 2.137 290 C HN 0.685 nan 8.230 nan 0.000 0.544 291 P HA -0.022 nan 4.420 nan 0.000 0.212 291 P C -1.467 175.811 177.300 -0.035 0.000 1.178 291 P CA 1.380 64.407 63.100 -0.120 0.000 0.915 291 P CB -1.599 30.132 31.700 0.052 0.000 0.788 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.135 63.100 0.058 0.000 0.800 292 P CB 0.000 31.767 31.700 0.113 0.000 0.726