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 3on7_1_D DATA FIRST_RESID 2 DATA SEQUENCE KLETIDYRAA DSAKRFVESL RETGFGVLSN HPIDKELVER IYTEWQAFFN DATA SEQUENCE SEAKNEFXFN RETHDGFFPA SIXXXXXXHT VKDIKEYYHV YPWGRIPDSL DATA SEQUENCE RANILAYYEK ANTLASELLE WIETYSPDEI KAKFSIPLPE XIANSHKTLL DATA SEQUENCE RILHYPPXTG DEEXGAIRAA AHEDINLITV LPTANEPGLQ VKAKDGSWLD DATA SEQUENCE VPSDFGNIII NIGDXLQEAS DGYFPSTSHR VINPEGTDKT KSRISLPLFL DATA SEQUENCE HPHPSVVLSE RYTADSYLXE RLRELGVL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.595 176.600 -0.008 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 2 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 3 L N 2.520 123.740 121.223 -0.005 0.000 2.295 3 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 3 L C -0.395 176.488 176.870 0.021 0.000 1.018 3 L CA -0.588 54.255 54.840 0.005 0.000 0.841 3 L CB 1.215 43.268 42.059 -0.011 0.000 1.218 3 L HN 0.669 nan 8.230 nan 0.000 0.424 4 E N 2.247 122.467 120.200 0.033 0.000 2.231 4 E HA 0.290 4.639 4.350 -0.000 0.000 0.277 4 E C -0.394 176.248 176.600 0.070 0.000 0.999 4 E CA -0.459 55.966 56.400 0.043 0.000 0.827 4 E CB 1.825 31.547 29.700 0.036 0.000 1.101 4 E HN 0.342 nan 8.360 nan 0.000 0.393 5 T N 3.008 117.605 114.554 0.072 0.000 2.729 5 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 5 T C 0.556 175.320 174.700 0.107 0.000 0.928 5 T CA -0.267 61.891 62.100 0.096 0.000 1.045 5 T CB -0.029 68.887 68.868 0.080 0.000 0.902 5 T HN 0.203 nan 8.240 nan 0.000 0.500 6 I N 3.021 123.681 120.570 0.149 0.000 2.336 6 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 6 I C 0.505 176.716 176.117 0.157 0.000 0.991 6 I CA -0.798 60.590 61.300 0.148 0.000 1.227 6 I CB 1.181 39.299 38.000 0.197 0.000 1.366 6 I HN 0.459 nan 8.210 nan 0.000 0.466 7 D N 5.404 125.874 120.400 0.117 0.000 2.342 7 D HA -0.096 4.544 4.640 -0.000 0.000 0.260 7 D C 0.872 177.266 176.300 0.157 0.000 1.278 7 D CA 0.309 54.386 54.000 0.128 0.000 0.910 7 D CB 0.449 41.297 40.800 0.080 0.000 1.079 7 D HN 0.468 nan 8.370 nan 0.000 0.496 8 Y N 5.221 125.577 120.300 0.094 0.000 2.173 8 Y HA -0.320 4.230 4.550 -0.000 0.000 0.282 8 Y C 1.818 177.777 175.900 0.098 0.000 1.192 8 Y CA 1.939 60.116 58.100 0.127 0.000 1.176 8 Y CB 0.174 38.714 38.460 0.133 0.000 0.969 8 Y HN 0.422 nan 8.280 nan 0.000 0.519 9 R N 0.433 121.011 120.500 0.128 0.000 2.235 9 R HA 0.135 4.475 4.340 -0.000 0.000 0.213 9 R C 0.961 177.228 176.300 -0.055 0.000 1.059 9 R CA 0.329 56.448 56.100 0.031 0.000 0.997 9 R CB -0.353 30.007 30.300 0.099 0.000 0.884 9 R HN 0.271 nan 8.270 nan 0.000 0.462 10 A N 0.926 123.714 122.820 -0.054 0.000 2.462 10 A HA 0.380 4.700 4.320 -0.000 0.000 0.243 10 A C 1.374 178.882 177.584 -0.126 0.000 1.076 10 A CA 0.348 52.345 52.037 -0.067 0.000 0.773 10 A CB 0.425 19.398 19.000 -0.044 0.000 1.010 10 A HN 0.337 nan 8.150 nan 0.000 0.493 11 A N 1.784 124.544 122.820 -0.100 0.000 2.032 11 A HA -0.143 4.177 4.320 -0.000 0.000 0.221 11 A C 1.185 178.678 177.584 -0.153 0.000 1.165 11 A CA 2.014 53.983 52.037 -0.113 0.000 0.645 11 A CB -0.418 18.539 19.000 -0.071 0.000 0.807 11 A HN 0.886 nan 8.150 nan 0.000 0.453 12 D N -1.095 119.215 120.400 -0.151 0.000 2.424 12 D HA 0.048 4.688 4.640 -0.000 0.000 0.220 12 D C 1.360 177.510 176.300 -0.249 0.000 1.150 12 D CA 0.731 54.622 54.000 -0.183 0.000 0.831 12 D CB -0.726 40.001 40.800 -0.123 0.000 0.981 12 D HN 0.392 nan 8.370 nan 0.000 0.500 13 S N 0.190 115.717 115.700 -0.288 0.000 2.382 13 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 13 S C 2.179 176.513 174.600 -0.443 0.000 1.027 13 S CA 0.791 58.827 58.200 -0.273 0.000 0.991 13 S CB -0.499 62.563 63.200 -0.230 0.000 0.823 13 S HN 0.319 nan 8.310 nan 0.000 0.469 14 A N 2.579 124.859 122.820 -0.899 0.000 1.865 14 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 14 A C 2.266 179.498 177.584 -0.587 0.000 1.191 14 A CA 1.926 53.279 52.037 -1.140 0.000 0.623 14 A CB -0.890 17.214 19.000 -1.494 0.000 0.826 14 A HN 0.623 nan 8.150 nan 0.000 0.444 15 K N -0.607 119.286 120.400 -0.844 0.000 2.063 15 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 15 K C 2.296 178.677 176.600 -0.365 0.000 1.048 15 K CA 1.603 57.310 56.287 -0.966 0.000 0.928 15 K CB -0.158 31.868 32.500 -0.791 0.000 0.713 15 K HN 0.435 nan 8.250 nan 0.000 0.442 16 R N -0.589 119.786 120.500 -0.209 0.000 2.075 16 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 16 R C 2.223 178.546 176.300 0.038 0.000 1.126 16 R CA 1.518 57.580 56.100 -0.064 0.000 0.963 16 R CB -0.402 29.877 30.300 -0.034 0.000 0.858 16 R HN 0.225 nan 8.270 nan 0.000 0.435 17 F N 0.973 120.895 119.950 -0.047 0.000 2.069 17 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 17 F C 1.908 177.765 175.800 0.096 0.000 1.113 17 F CA 1.439 59.485 58.000 0.076 0.000 1.214 17 F CB -0.273 38.860 39.000 0.220 0.000 0.978 17 F HN -0.272 nan 8.300 nan 0.000 0.474 18 V N 0.280 120.273 119.914 0.131 0.000 2.515 18 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 18 V C 2.253 178.418 176.094 0.118 0.000 1.058 18 V CA 1.961 64.334 62.300 0.122 0.000 1.064 18 V CB -0.748 31.272 31.823 0.328 0.000 0.675 18 V HN 0.347 nan 8.190 nan 0.000 0.461 19 E N 0.350 120.577 120.200 0.044 0.000 2.152 19 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 19 E C 2.368 178.959 176.600 -0.015 0.000 0.983 19 E CA 1.481 57.897 56.400 0.027 0.000 0.818 19 E CB -0.386 29.310 29.700 -0.007 0.000 0.758 19 E HN 0.464 nan 8.360 nan 0.000 0.467 20 S N -0.706 114.959 115.700 -0.058 0.000 2.355 20 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 20 S C 1.892 176.443 174.600 -0.082 0.000 1.031 20 S CA 1.027 59.185 58.200 -0.069 0.000 0.993 20 S CB -0.308 62.845 63.200 -0.079 0.000 0.859 20 S HN 0.369 nan 8.310 nan 0.000 0.453 21 L N 1.174 122.294 121.223 -0.171 0.000 2.042 21 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 21 L C 2.936 179.854 176.870 0.080 0.000 1.076 21 L CA 1.671 56.441 54.840 -0.116 0.000 0.749 21 L CB -0.514 41.392 42.059 -0.255 0.000 0.893 21 L HN 0.328 nan 8.230 nan 0.000 0.432 22 R N 0.166 120.751 120.500 0.141 0.000 2.081 22 R HA -0.212 4.128 4.340 -0.000 0.000 0.235 22 R C 2.226 178.462 176.300 -0.108 0.000 1.131 22 R CA 1.833 57.933 56.100 0.001 0.000 0.960 22 R CB -0.090 30.110 30.300 -0.168 0.000 0.856 22 R HN 0.418 nan 8.270 nan 0.000 0.436 23 E N -0.743 119.417 120.200 -0.068 0.000 2.076 23 E HA -0.117 4.232 4.350 -0.000 0.000 0.190 23 E C 1.246 177.825 176.600 -0.035 0.000 0.979 23 E CA 1.663 58.022 56.400 -0.068 0.000 0.807 23 E CB 0.200 29.870 29.700 -0.051 0.000 0.761 23 E HN 0.473 nan 8.360 nan 0.000 0.454 24 T N -4.597 109.959 114.554 0.002 0.000 2.975 24 T HA 0.329 4.678 4.350 -0.000 0.000 0.257 24 T C 1.349 176.131 174.700 0.135 0.000 1.003 24 T CA 0.683 62.810 62.100 0.045 0.000 0.932 24 T CB 1.005 69.903 68.868 0.050 0.000 1.087 24 T HN 0.298 nan 8.240 nan 0.000 0.512 25 G N 0.810 109.670 108.800 0.100 0.000 2.199 25 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.254 25 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.254 25 G C -0.169 174.710 174.900 -0.034 0.000 0.982 25 G CA 0.143 45.291 45.100 0.081 0.000 0.632 25 G HN 0.554 nan 8.290 nan 0.000 0.529 26 F N 0.140 120.022 119.950 -0.114 0.000 2.588 26 F HA 0.709 5.236 4.527 -0.000 0.000 0.314 26 F C 0.573 176.264 175.800 -0.181 0.000 1.069 26 F CA -0.138 57.779 58.000 -0.139 0.000 0.931 26 F CB 2.429 41.369 39.000 -0.101 0.000 1.260 26 F HN 0.333 nan 8.300 nan 0.000 0.465 27 G N 1.014 109.805 108.800 -0.015 0.000 2.719 27 G HA2 0.602 4.562 3.960 -0.000 0.000 0.298 27 G HA3 0.602 4.562 3.960 -0.000 0.000 0.298 27 G C -2.333 172.711 174.900 0.240 0.000 1.433 27 G CA -0.710 44.353 45.100 -0.061 0.000 1.034 27 G HN 0.483 nan 8.290 nan 0.000 0.517 28 V N 2.731 122.805 119.914 0.267 0.000 2.487 28 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 28 V C -0.207 176.050 176.094 0.271 0.000 1.028 28 V CA -0.639 61.804 62.300 0.238 0.000 0.860 28 V CB 1.433 33.350 31.823 0.156 0.000 0.991 28 V HN 0.631 nan 8.190 nan 0.000 0.427 29 L N 4.348 125.715 121.223 0.241 0.000 2.365 29 L HA 0.730 5.070 4.340 -0.000 0.000 0.273 29 L C 0.264 177.273 176.870 0.231 0.000 1.000 29 L CA -0.232 54.750 54.840 0.237 0.000 0.819 29 L CB 2.382 44.559 42.059 0.195 0.000 1.284 29 L HN 0.815 nan 8.230 nan 0.000 0.418 30 S N 0.911 116.737 115.700 0.210 0.000 2.704 30 S HA 0.459 4.929 4.470 -0.000 0.000 0.305 30 S C 0.167 174.846 174.600 0.132 0.000 1.107 30 S CA -0.764 57.532 58.200 0.161 0.000 0.993 30 S CB 1.570 64.838 63.200 0.114 0.000 1.110 30 S HN 0.732 nan 8.310 nan 0.000 0.534 31 N N 1.225 119.926 118.700 0.002 0.000 2.727 31 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 31 N C -0.392 175.093 175.510 -0.041 0.000 1.048 31 N CA 1.295 54.327 53.050 -0.030 0.000 0.714 31 N CB -1.952 36.578 38.487 0.072 0.000 0.959 31 N HN 1.005 nan 8.380 nan 0.000 0.544 32 H N -1.578 117.423 119.070 -0.115 0.000 2.546 32 H HA 0.468 5.024 4.556 -0.000 0.000 0.365 32 H C -1.652 173.447 175.328 -0.382 0.000 1.220 32 H CA -1.595 54.184 56.048 -0.448 0.000 1.386 32 H CB 0.098 29.636 29.762 -0.372 0.000 1.510 32 H HN -0.183 nan 8.280 nan 0.000 0.591 33 P HA 0.089 nan 4.420 nan 0.000 0.241 33 P C -0.201 177.080 177.300 -0.032 0.000 1.191 33 P CA 0.515 63.516 63.100 -0.166 0.000 0.771 33 P CB 0.261 31.844 31.700 -0.196 0.000 0.929 34 I N 0.862 121.521 120.570 0.149 0.000 2.471 34 I HA 0.039 4.209 4.170 -0.000 0.000 0.286 34 I C 0.747 176.927 176.117 0.106 0.000 1.079 34 I CA -0.572 60.799 61.300 0.118 0.000 1.398 34 I CB 0.075 38.146 38.000 0.117 0.000 1.403 34 I HN -0.156 nan 8.210 nan 0.000 0.530 35 D N 6.221 126.654 120.400 0.054 0.000 2.426 35 D HA -0.077 4.563 4.640 -0.000 0.000 0.261 35 D C 0.930 177.260 176.300 0.049 0.000 1.245 35 D CA 0.344 54.362 54.000 0.031 0.000 0.917 35 D CB 0.852 41.667 40.800 0.025 0.000 1.123 35 D HN 0.294 nan 8.370 nan 0.000 0.508 36 K N 2.685 123.099 120.400 0.023 0.000 2.147 36 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 36 K C 1.623 178.237 176.600 0.022 0.000 1.049 36 K CA 1.042 57.353 56.287 0.041 0.000 0.936 36 K CB 0.109 32.621 32.500 0.020 0.000 0.722 36 K HN 0.540 nan 8.250 nan 0.000 0.446 37 E N -0.204 119.999 120.200 0.004 0.000 2.152 37 E HA -0.155 4.194 4.350 -0.000 0.000 0.192 37 E C 1.752 178.347 176.600 -0.008 0.000 0.983 37 E CA 0.625 57.023 56.400 -0.005 0.000 0.818 37 E CB -0.121 29.574 29.700 -0.009 0.000 0.758 37 E HN 0.086 nan 8.360 nan 0.000 0.467 38 L N 0.943 122.167 121.223 0.001 0.000 2.042 38 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 38 L C 2.181 179.014 176.870 -0.062 0.000 1.076 38 L CA 1.460 56.300 54.840 -0.001 0.000 0.749 38 L CB -0.359 41.727 42.059 0.045 0.000 0.893 38 L HN -0.075 nan 8.230 nan 0.000 0.432 39 V N -0.269 119.585 119.914 -0.099 0.000 2.307 39 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 39 V C 2.495 178.353 176.094 -0.394 0.000 1.045 39 V CA 1.975 64.087 62.300 -0.314 0.000 1.024 39 V CB -0.658 31.018 31.823 -0.245 0.000 0.651 39 V HN 0.498 nan 8.190 nan 0.000 0.449 40 E N -0.115 120.009 120.200 -0.127 0.000 2.085 40 E HA -0.268 4.081 4.350 -0.000 0.000 0.194 40 E C 2.457 179.078 176.600 0.036 0.000 0.994 40 E CA 1.422 57.845 56.400 0.038 0.000 0.801 40 E CB -0.199 29.538 29.700 0.062 0.000 0.743 40 E HN 0.448 nan 8.360 nan 0.000 0.453 41 R N 0.379 120.874 120.500 -0.008 0.000 2.096 41 R HA -0.079 4.260 4.340 -0.000 0.000 0.235 41 R C 2.332 178.647 176.300 0.023 0.000 1.127 41 R CA 0.976 57.082 56.100 0.010 0.000 0.968 41 R CB -0.153 30.145 30.300 -0.003 0.000 0.861 41 R HN 0.182 nan 8.270 nan 0.000 0.440 42 I N -0.445 120.108 120.570 -0.030 0.000 2.163 42 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 42 I C 1.700 177.927 176.117 0.184 0.000 1.085 42 I CA 1.288 62.613 61.300 0.041 0.000 1.347 42 I CB -0.321 37.583 38.000 -0.161 0.000 1.044 42 I HN 0.176 nan 8.210 nan 0.000 0.408 43 Y N 1.225 121.591 120.300 0.111 0.000 2.128 43 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 43 Y C 2.952 178.942 175.900 0.150 0.000 1.154 43 Y CA 1.612 59.794 58.100 0.137 0.000 1.149 43 Y CB -1.679 36.847 38.460 0.110 0.000 0.976 43 Y HN 0.181 nan 8.280 nan 0.000 0.505 44 T N 0.168 114.881 114.554 0.265 0.000 2.708 44 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 44 T C 1.687 176.451 174.700 0.107 0.000 1.037 44 T CA 1.799 63.993 62.100 0.158 0.000 1.146 44 T CB -0.325 68.601 68.868 0.098 0.000 0.865 44 T HN 0.661 nan 8.240 nan 0.000 0.435 45 E N -0.432 119.811 120.200 0.071 0.000 2.158 45 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 45 E C 1.816 178.331 176.600 -0.142 0.000 0.982 45 E CA 0.563 56.922 56.400 -0.068 0.000 0.823 45 E CB -0.496 29.112 29.700 -0.155 0.000 0.766 45 E HN 0.588 nan 8.360 nan 0.000 0.468 46 W N 1.563 122.843 121.300 -0.033 0.000 2.518 46 W HA 0.005 4.665 4.660 -0.000 0.000 0.273 46 W C 2.503 179.081 176.519 0.098 0.000 1.247 46 W CA 0.766 58.080 57.345 -0.053 0.000 1.288 46 W CB -0.011 29.438 29.460 -0.018 0.000 1.107 46 W HN 0.174 nan 8.180 nan 0.000 0.586 47 Q N 1.105 121.095 119.800 0.317 0.000 2.084 47 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 47 Q C 2.204 178.273 176.000 0.116 0.000 0.978 47 Q CA 2.492 58.420 55.803 0.208 0.000 0.844 47 Q CB -0.759 28.074 28.738 0.157 0.000 0.898 47 Q HN 0.157 nan 8.270 nan 0.000 0.426 48 A N -0.437 122.419 122.820 0.059 0.000 1.933 48 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 48 A C 2.009 179.560 177.584 -0.056 0.000 1.175 48 A CA 1.339 53.373 52.037 -0.005 0.000 0.628 48 A CB -0.995 17.984 19.000 -0.036 0.000 0.814 48 A HN 0.581 nan 8.150 nan 0.000 0.444 49 F N -0.261 119.523 119.950 -0.276 0.000 2.102 49 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 49 F C 1.774 177.358 175.800 -0.361 0.000 1.105 49 F CA 1.712 59.446 58.000 -0.443 0.000 1.239 49 F CB -0.354 38.175 39.000 -0.785 0.000 0.991 49 F HN 0.189 nan 8.300 nan 0.000 0.474 50 F N 0.796 120.698 119.950 -0.080 0.000 2.293 50 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 50 F C 1.939 177.653 175.800 -0.142 0.000 1.086 50 F CA 1.012 58.917 58.000 -0.158 0.000 1.375 50 F CB -1.042 37.898 39.000 -0.101 0.000 1.045 50 F HN 0.014 nan 8.300 nan 0.000 0.516 51 N N -0.119 118.604 118.700 0.038 0.000 2.461 51 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 51 N C 0.182 175.663 175.510 -0.047 0.000 1.134 51 N CA 0.434 53.502 53.050 0.031 0.000 0.878 51 N CB -0.198 38.316 38.487 0.045 0.000 0.972 51 N HN 0.191 nan 8.380 nan 0.000 0.456 52 S N -0.731 114.875 115.700 -0.157 0.000 2.537 52 S HA 0.382 4.852 4.470 -0.000 0.000 0.301 52 S C 0.756 175.239 174.600 -0.196 0.000 1.092 52 S CA -0.707 57.392 58.200 -0.168 0.000 1.048 52 S CB 2.365 65.440 63.200 -0.208 0.000 1.053 52 S HN -0.150 nan 8.310 nan 0.000 0.501 53 E N 1.389 121.519 120.200 -0.117 0.000 2.427 53 E HA 0.058 4.408 4.350 -0.000 0.000 0.196 53 E C 1.940 178.467 176.600 -0.120 0.000 1.028 53 E CA 0.812 57.156 56.400 -0.093 0.000 0.864 53 E CB -0.574 29.104 29.700 -0.037 0.000 0.813 53 E HN 0.827 nan 8.360 nan 0.000 0.514 54 A N 2.099 124.834 122.820 -0.142 0.000 2.070 54 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 54 A C 2.065 179.583 177.584 -0.110 0.000 1.159 54 A CA 1.547 53.530 52.037 -0.091 0.000 0.656 54 A CB -0.521 18.450 19.000 -0.050 0.000 0.800 54 A HN 0.329 nan 8.150 nan 0.000 0.453 55 K N -0.177 119.937 120.400 -0.475 0.000 2.160 55 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 55 K C 0.970 177.446 176.600 -0.207 0.000 1.047 55 K CA 1.635 57.427 56.287 -0.825 0.000 0.930 55 K CB -0.553 30.965 32.500 -1.638 0.000 0.720 55 K HN 0.355 nan 8.250 nan 0.000 0.450 56 N N 1.511 120.177 118.700 -0.058 0.000 2.520 56 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 56 N C 1.003 176.558 175.510 0.075 0.000 1.068 56 N CA 0.893 54.019 53.050 0.127 0.000 0.911 56 N CB 0.063 38.602 38.487 0.086 0.000 0.961 56 N HN 0.503 nan 8.380 nan 0.000 0.446 57 E N -0.630 119.574 120.200 0.007 0.000 2.338 57 E HA -0.032 4.317 4.350 -0.000 0.000 0.197 57 E C -0.098 176.261 176.600 -0.402 0.000 1.007 57 E CA 0.598 56.861 56.400 -0.229 0.000 0.849 57 E CB 0.124 29.594 29.700 -0.383 0.000 0.774 57 E HN 0.227 nan 8.360 nan 0.000 0.506 61 N N 2.512 121.182 118.700 -0.050 0.000 2.497 61 N HA 0.174 4.914 4.740 -0.000 0.000 0.268 61 N C 0.796 176.241 175.510 -0.109 0.000 1.171 61 N CA -0.261 52.737 53.050 -0.086 0.000 0.948 61 N CB 1.346 39.854 38.487 0.036 0.000 1.069 61 N HN 0.633 nan 8.380 nan 0.000 0.460 62 R N 1.640 122.015 120.500 -0.210 0.000 2.096 62 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 62 R C 1.808 177.987 176.300 -0.203 0.000 1.127 62 R CA 1.083 57.070 56.100 -0.189 0.000 0.968 62 R CB -0.155 30.067 30.300 -0.130 0.000 0.861 62 R HN 0.704 nan 8.270 nan 0.000 0.440 63 E N -0.771 119.380 120.200 -0.082 0.000 2.028 63 E HA -0.126 4.223 4.350 -0.000 0.000 0.191 63 E C 0.695 177.340 176.600 0.075 0.000 0.988 63 E CA 1.835 58.240 56.400 0.008 0.000 0.799 63 E CB 0.189 29.905 29.700 0.026 0.000 0.755 63 E HN 0.459 nan 8.360 nan 0.000 0.447 64 T N -3.597 111.020 114.554 0.105 0.000 3.044 64 T HA 0.136 4.486 4.350 -0.000 0.000 0.260 64 T C -0.182 174.785 174.700 0.444 0.000 1.019 64 T CA 0.209 62.472 62.100 0.272 0.000 0.921 64 T CB -0.074 68.961 68.868 0.278 0.000 1.053 64 T HN 0.315 nan 8.240 nan 0.000 0.533 65 H N 2.626 121.921 119.070 0.375 0.000 2.820 65 H HA -0.111 4.445 4.556 -0.000 0.000 0.295 65 H C -0.511 175.134 175.328 0.528 0.000 1.187 65 H CA 0.879 57.202 56.048 0.458 0.000 1.144 65 H CB -1.792 28.218 29.762 0.414 0.000 1.354 65 H HN 0.742 nan 8.280 nan 0.000 0.395 66 D N -0.013 120.666 120.400 0.465 0.000 2.175 66 D HA 0.537 5.177 4.640 -0.000 0.000 0.248 66 D C 1.183 177.576 176.300 0.155 0.000 1.047 66 D CA 0.318 54.551 54.000 0.389 0.000 0.883 66 D CB 2.050 42.993 40.800 0.238 0.000 1.180 66 D HN 0.490 nan 8.370 nan 0.000 0.438 67 G N 0.432 109.185 108.800 -0.079 0.000 2.337 67 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.197 67 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.197 67 G C -1.473 172.952 174.900 -0.790 0.000 1.238 67 G CA -0.649 44.123 45.100 -0.547 0.000 1.119 67 G HN 0.530 nan 8.290 nan 0.000 0.514 68 F N 1.195 120.835 119.950 -0.516 0.000 2.411 68 F HA 0.789 5.315 4.527 -0.000 0.000 0.350 68 F C -0.597 175.080 175.800 -0.206 0.000 1.114 68 F CA -1.961 55.966 58.000 -0.122 0.000 1.135 68 F CB 0.625 39.833 39.000 0.347 0.000 1.120 68 F HN 0.299 nan 8.300 nan 0.000 0.495 69 F N 7.859 127.343 119.950 -0.777 0.000 2.347 69 F HA 0.425 4.952 4.527 -0.000 0.000 0.366 69 F C -2.110 172.947 175.800 -1.239 0.000 1.107 69 F CA -2.326 55.088 58.000 -0.977 0.000 1.058 69 F CB 0.776 38.902 39.000 -1.458 0.000 1.236 69 F HN 0.348 nan 8.300 nan 0.000 0.456 70 P HA 0.151 nan 4.420 nan 0.000 0.276 70 P C 0.230 177.422 177.300 -0.180 0.000 1.252 70 P CA -0.163 62.649 63.100 -0.480 0.000 0.802 70 P CB 1.264 32.851 31.700 -0.188 0.000 1.035 71 A N 1.050 123.843 122.820 -0.047 0.000 1.972 71 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 71 A C 1.320 178.900 177.584 -0.006 0.000 1.169 71 A CA 1.731 53.757 52.037 -0.019 0.000 0.635 71 A CB -0.699 18.307 19.000 0.009 0.000 0.810 71 A HN 0.606 nan 8.150 nan 0.000 0.446 72 S N -3.444 112.260 115.700 0.006 0.000 2.569 72 S HA 0.628 5.098 4.470 -0.000 0.000 0.280 72 S C -0.206 174.407 174.600 0.021 0.000 1.111 72 S CA -0.166 58.044 58.200 0.017 0.000 0.887 72 S CB 1.178 64.392 63.200 0.024 0.000 1.095 72 S HN 1.150 nan 8.310 nan 0.000 0.476 81 T N -0.127 114.433 114.554 0.010 0.000 2.885 81 T HA 0.581 4.931 4.350 -0.000 0.000 0.322 81 T C -1.991 172.716 174.700 0.011 0.000 1.387 81 T CA 0.440 62.547 62.100 0.012 0.000 1.041 81 T CB 1.568 70.444 68.868 0.012 0.000 1.287 81 T HN 0.956 nan 8.240 nan 0.000 0.491 82 V N 3.535 123.457 119.914 0.013 0.000 2.888 82 V HA 0.795 4.914 4.120 -0.000 0.000 0.309 82 V C -0.969 175.132 176.094 0.012 0.000 1.114 82 V CA -0.757 61.550 62.300 0.011 0.000 0.940 82 V CB 2.292 34.122 31.823 0.011 0.000 1.021 82 V HN 0.904 nan 8.190 nan 0.000 0.426 83 K N 2.865 123.271 120.400 0.010 0.000 2.619 83 K HA 0.356 4.676 4.320 -0.000 0.000 0.251 83 K C -1.263 175.341 176.600 0.006 0.000 0.987 83 K CA -0.562 55.730 56.287 0.010 0.000 0.844 83 K CB 1.686 34.194 32.500 0.013 0.000 1.237 83 K HN 0.739 nan 8.250 nan 0.000 0.447 84 D N 2.895 123.296 120.400 0.001 0.000 2.363 84 D HA 0.064 4.703 4.640 -0.000 0.000 0.240 84 D C 1.273 177.568 176.300 -0.009 0.000 1.236 84 D CA -0.278 53.719 54.000 -0.004 0.000 0.927 84 D CB 0.811 41.606 40.800 -0.008 0.000 1.150 84 D HN 0.619 nan 8.370 nan 0.000 0.458 85 I N -1.900 118.666 120.570 -0.006 0.000 3.883 85 I HA 0.195 4.364 4.170 -0.000 0.000 0.326 85 I C 0.435 176.514 176.117 -0.063 0.000 1.283 85 I CA -0.147 61.160 61.300 0.011 0.000 1.161 85 I CB -0.225 37.825 38.000 0.084 0.000 1.012 85 I HN 0.125 nan 8.210 nan 0.000 0.421 86 K N 1.905 122.203 120.400 -0.169 0.000 2.480 86 K HA 0.658 4.978 4.320 -0.000 0.000 0.258 86 K C -1.236 175.285 176.600 -0.133 0.000 0.990 86 K CA -0.730 55.347 56.287 -0.350 0.000 0.857 86 K CB 2.299 34.362 32.500 -0.728 0.000 1.384 86 K HN 0.299 nan 8.250 nan 0.000 0.446 87 E N 0.326 120.463 120.200 -0.105 0.000 2.416 87 E HA 0.559 4.909 4.350 -0.000 0.000 0.273 87 E C -1.307 175.392 176.600 0.164 0.000 0.935 87 E CA -0.932 55.477 56.400 0.015 0.000 0.784 87 E CB 1.720 31.515 29.700 0.157 0.000 1.301 87 E HN 0.690 nan 8.360 nan 0.000 0.454 88 Y N -1.452 118.989 120.300 0.235 0.000 2.725 88 Y HA 0.637 5.187 4.550 -0.000 0.000 0.333 88 Y C -2.091 174.260 175.900 0.752 0.000 1.242 88 Y CA -1.473 56.865 58.100 0.396 0.000 1.059 88 Y CB 1.117 39.661 38.460 0.139 0.000 1.306 88 Y HN 0.647 nan 8.280 nan 0.000 0.454 89 Y N 1.086 121.857 120.300 0.784 0.000 2.406 89 Y HA 0.496 5.045 4.550 -0.000 0.000 0.340 89 Y C -1.037 175.185 175.900 0.536 0.000 0.975 89 Y CA -1.013 57.468 58.100 0.636 0.000 1.056 89 Y CB 1.537 40.269 38.460 0.454 0.000 1.210 89 Y HN 0.812 nan 8.280 nan 0.000 0.448 90 H N 5.096 124.382 119.070 0.360 0.000 2.597 90 H HA 0.455 5.011 4.556 -0.000 0.000 0.303 90 H C -0.971 174.447 175.328 0.151 0.000 1.057 90 H CA -0.777 55.396 56.048 0.209 0.000 1.261 90 H CB 1.180 31.107 29.762 0.275 0.000 1.397 90 H HN 0.322 nan 8.280 nan 0.000 0.461 91 V N 5.975 125.941 119.914 0.086 0.000 2.370 91 V HA 0.181 4.300 4.120 -0.000 0.000 0.279 91 V C -0.707 175.165 176.094 -0.371 0.000 1.029 91 V CA -0.410 61.890 62.300 0.001 0.000 0.870 91 V CB 0.352 32.163 31.823 -0.020 0.000 0.984 91 V HN 0.627 nan 8.190 nan 0.000 0.451 92 Y N 5.043 125.143 120.300 -0.335 0.000 2.499 92 Y HA 0.416 4.966 4.550 -0.000 0.000 0.347 92 Y C -1.697 173.812 175.900 -0.652 0.000 0.987 92 Y CA -2.211 55.498 58.100 -0.650 0.000 1.044 92 Y CB 1.813 39.397 38.460 -1.461 0.000 1.245 92 Y HN 0.388 nan 8.280 nan 0.000 0.461 93 P HA -0.189 nan 4.420 nan 0.000 0.217 93 P C 1.133 178.401 177.300 -0.053 0.000 1.148 93 P CA 1.868 64.791 63.100 -0.294 0.000 0.828 93 P CB 0.047 31.603 31.700 -0.239 0.000 0.783 94 W N -0.883 120.467 121.300 0.085 0.000 3.139 94 W HA 0.382 5.042 4.660 -0.000 0.000 0.260 94 W C 0.345 176.933 176.519 0.115 0.000 1.312 94 W CA 0.072 57.474 57.345 0.095 0.000 1.606 94 W CB -0.982 28.545 29.460 0.112 0.000 1.118 94 W HN -0.216 nan 8.180 nan 0.000 0.675 95 G N 1.625 110.320 108.800 -0.176 0.000 2.531 95 G HA2 0.406 4.366 3.960 -0.000 0.000 0.313 95 G HA3 0.406 4.366 3.960 -0.000 0.000 0.313 95 G C -0.816 174.144 174.900 0.100 0.000 1.238 95 G CA -1.248 43.785 45.100 -0.111 0.000 0.994 95 G HN 0.024 nan 8.290 nan 0.000 0.493 96 R N -0.609 120.003 120.500 0.187 0.000 2.442 96 R HA 0.397 4.737 4.340 -0.000 0.000 0.291 96 R C -0.624 175.886 176.300 0.349 0.000 1.069 96 R CA 0.201 56.460 56.100 0.266 0.000 1.022 96 R CB 0.054 30.540 30.300 0.310 0.000 0.976 96 R HN 0.359 nan 8.270 nan 0.000 0.443 97 I N 6.022 126.745 120.570 0.254 0.000 2.607 97 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 97 I C -2.269 173.820 176.117 -0.047 0.000 1.129 97 I CA -2.668 58.687 61.300 0.091 0.000 1.042 97 I CB 2.373 40.386 38.000 0.021 0.000 1.242 97 I HN 0.516 nan 8.210 nan 0.000 0.421 98 P HA 0.099 nan 4.420 nan 0.000 0.268 98 P C -0.075 177.077 177.300 -0.247 0.000 1.205 98 P CA -0.082 62.734 63.100 -0.473 0.000 0.771 98 P CB 0.740 31.807 31.700 -1.055 0.000 0.858 99 D N 0.830 121.185 120.400 -0.076 0.000 2.133 99 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 99 D C 1.762 177.991 176.300 -0.118 0.000 0.997 99 D CA 1.969 55.935 54.000 -0.057 0.000 0.840 99 D CB -0.485 40.313 40.800 -0.004 0.000 0.947 99 D HN 0.423 nan 8.370 nan 0.000 0.452 100 S N -0.676 114.922 115.700 -0.171 0.000 2.522 100 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 100 S C 1.811 176.257 174.600 -0.257 0.000 0.986 100 S CA 0.319 58.408 58.200 -0.184 0.000 0.929 100 S CB -0.150 62.941 63.200 -0.182 0.000 0.769 100 S HN 0.247 nan 8.310 nan 0.000 0.529 101 L N -0.046 120.961 121.223 -0.359 0.000 2.701 101 L HA 0.404 4.744 4.340 -0.000 0.000 0.238 101 L C 2.553 179.315 176.870 -0.180 0.000 1.106 101 L CA -0.137 54.455 54.840 -0.413 0.000 0.898 101 L CB -0.223 41.269 42.059 -0.944 0.000 1.188 101 L HN 0.210 nan 8.230 nan 0.000 0.508 102 R N 1.528 121.943 120.500 -0.140 0.000 2.094 102 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 102 R C 2.304 178.594 176.300 -0.016 0.000 1.137 102 R CA 1.949 58.015 56.100 -0.056 0.000 0.943 102 R CB -0.221 30.052 30.300 -0.044 0.000 0.850 102 R HN 0.310 nan 8.270 nan 0.000 0.433 103 A N 1.238 124.044 122.820 -0.024 0.000 1.865 103 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 103 A C 1.902 179.499 177.584 0.022 0.000 1.191 103 A CA 1.888 53.923 52.037 -0.002 0.000 0.623 103 A CB -0.775 18.218 19.000 -0.012 0.000 0.826 103 A HN 0.463 nan 8.150 nan 0.000 0.444 104 N N -0.473 118.240 118.700 0.022 0.000 2.084 104 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 104 N C 1.540 177.117 175.510 0.112 0.000 1.030 104 N CA 1.456 54.540 53.050 0.056 0.000 0.849 104 N CB -0.491 38.019 38.487 0.039 0.000 1.012 104 N HN 0.445 nan 8.380 nan 0.000 0.423 105 I N 0.955 121.605 120.570 0.133 0.000 2.315 105 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 105 I C 1.847 178.063 176.117 0.166 0.000 1.117 105 I CA 0.860 62.261 61.300 0.169 0.000 1.404 105 I CB -0.087 38.037 38.000 0.207 0.000 1.071 105 I HN 0.079 nan 8.210 nan 0.000 0.419 106 L N -0.332 120.950 121.223 0.098 0.000 2.217 106 L HA -0.059 4.280 4.340 -0.000 0.000 0.211 106 L C 2.554 179.494 176.870 0.117 0.000 1.107 106 L CA 0.928 55.814 54.840 0.078 0.000 0.783 106 L CB -0.782 41.281 42.059 0.008 0.000 0.919 106 L HN 0.252 nan 8.230 nan 0.000 0.442 107 A N -0.489 122.390 122.820 0.100 0.000 1.930 107 A HA -0.271 4.048 4.320 -0.000 0.000 0.217 107 A C 2.165 179.798 177.584 0.082 0.000 1.175 107 A CA 1.301 53.385 52.037 0.078 0.000 0.627 107 A CB -0.738 18.299 19.000 0.062 0.000 0.815 107 A HN 0.451 nan 8.150 nan 0.000 0.443 108 Y N -1.295 119.020 120.300 0.025 0.000 2.200 108 Y HA -0.245 4.305 4.550 -0.000 0.000 0.290 108 Y C 2.191 178.096 175.900 0.009 0.000 1.137 108 Y CA 1.937 60.033 58.100 -0.006 0.000 1.163 108 Y CB -0.593 37.846 38.460 -0.035 0.000 0.988 108 Y HN 0.431 nan 8.280 nan 0.000 0.518 109 Y N 1.283 121.523 120.300 -0.101 0.000 2.128 109 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 109 Y C 2.649 178.428 175.900 -0.201 0.000 1.154 109 Y CA 2.302 60.312 58.100 -0.151 0.000 1.149 109 Y CB -0.571 37.868 38.460 -0.034 0.000 0.976 109 Y HN 0.263 nan 8.280 nan 0.000 0.505 110 E N 0.912 121.171 120.200 0.099 0.000 2.058 110 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 110 E C 1.935 178.440 176.600 -0.158 0.000 0.997 110 E CA 1.856 58.261 56.400 0.008 0.000 0.801 110 E CB -0.173 29.557 29.700 0.050 0.000 0.746 110 E HN 0.560 nan 8.360 nan 0.000 0.450 111 K N 0.027 120.294 120.400 -0.222 0.000 2.057 111 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 111 K C 2.221 178.591 176.600 -0.384 0.000 1.050 111 K CA 1.108 57.239 56.287 -0.260 0.000 0.935 111 K CB -0.144 32.222 32.500 -0.222 0.000 0.715 111 K HN 0.142 nan 8.250 nan 0.000 0.439 112 A N 1.641 124.100 122.820 -0.602 0.000 1.930 112 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 112 A C 1.866 179.175 177.584 -0.458 0.000 1.175 112 A CA 1.305 52.976 52.037 -0.609 0.000 0.627 112 A CB -0.423 18.078 19.000 -0.830 0.000 0.815 112 A HN 0.231 nan 8.150 nan 0.000 0.443 113 N N -0.369 118.059 118.700 -0.453 0.000 2.120 113 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 113 N C 1.709 177.066 175.510 -0.255 0.000 1.024 113 N CA 1.919 54.752 53.050 -0.362 0.000 0.852 113 N CB -0.311 37.964 38.487 -0.353 0.000 1.003 113 N HN 0.462 nan 8.380 nan 0.000 0.424 114 T N 1.995 116.417 114.554 -0.221 0.000 2.708 114 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 114 T C 1.981 176.555 174.700 -0.210 0.000 1.037 114 T CA 0.671 62.668 62.100 -0.171 0.000 1.146 114 T CB -0.314 68.473 68.868 -0.135 0.000 0.865 114 T HN 0.090 nan 8.240 nan 0.000 0.435 115 L N 1.438 122.503 121.223 -0.262 0.000 2.017 115 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 115 L C 2.636 179.297 176.870 -0.349 0.000 1.073 115 L CA 1.948 56.599 54.840 -0.315 0.000 0.745 115 L CB -1.080 40.763 42.059 -0.359 0.000 0.894 115 L HN 0.227 nan 8.230 nan 0.000 0.432 116 A N -1.708 120.920 122.820 -0.321 0.000 1.940 116 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 116 A C 2.528 179.950 177.584 -0.270 0.000 1.176 116 A CA 2.016 53.875 52.037 -0.295 0.000 0.631 116 A CB -1.125 17.710 19.000 -0.276 0.000 0.814 116 A HN 0.532 nan 8.150 nan 0.000 0.446 117 S N -0.923 114.634 115.700 -0.238 0.000 2.356 117 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 117 S C 2.049 176.518 174.600 -0.219 0.000 1.032 117 S CA 1.665 59.750 58.200 -0.191 0.000 1.005 117 S CB -0.318 62.797 63.200 -0.141 0.000 0.867 117 S HN 0.702 nan 8.310 nan 0.000 0.449 118 E N 0.340 120.370 120.200 -0.282 0.000 2.058 118 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 118 E C 2.083 178.283 176.600 -0.667 0.000 0.997 118 E CA 1.291 57.457 56.400 -0.390 0.000 0.801 118 E CB -0.213 29.238 29.700 -0.415 0.000 0.746 118 E HN 0.521 nan 8.360 nan 0.000 0.450 119 L N 0.515 121.315 121.223 -0.705 0.000 2.083 119 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 119 L C 2.581 179.326 176.870 -0.209 0.000 1.083 119 L CA 0.795 55.240 54.840 -0.658 0.000 0.752 119 L CB -0.397 41.374 42.059 -0.480 0.000 0.899 119 L HN 0.259 nan 8.230 nan 0.000 0.433 120 L N -0.504 120.601 121.223 -0.196 0.000 2.131 120 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 120 L C 2.484 179.325 176.870 -0.048 0.000 1.092 120 L CA 1.133 55.893 54.840 -0.133 0.000 0.759 120 L CB -0.469 41.486 42.059 -0.172 0.000 0.903 120 L HN 0.292 nan 8.230 nan 0.000 0.435 121 E N -0.677 119.501 120.200 -0.037 0.000 2.072 121 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 121 E C 2.073 178.833 176.600 0.266 0.000 0.985 121 E CA 1.197 57.646 56.400 0.082 0.000 0.801 121 E CB -0.129 29.623 29.700 0.086 0.000 0.750 121 E HN 0.470 nan 8.360 nan 0.000 0.452 122 W N 0.888 122.240 121.300 0.085 0.000 2.354 122 W HA -0.092 4.568 4.660 -0.000 0.000 0.315 122 W C 2.109 178.791 176.519 0.271 0.000 1.206 122 W CA 0.438 57.912 57.345 0.214 0.000 1.290 122 W CB -1.104 28.493 29.460 0.228 0.000 1.152 122 W HN 0.065 nan 8.180 nan 0.000 0.489 123 I N 0.067 120.875 120.570 0.395 0.000 2.208 123 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 123 I C 2.427 178.723 176.117 0.298 0.000 1.097 123 I CA 1.996 63.424 61.300 0.213 0.000 1.363 123 I CB -0.622 37.288 38.000 -0.149 0.000 1.051 123 I HN 0.030 nan 8.210 nan 0.000 0.413 124 E N 0.445 120.780 120.200 0.224 0.000 2.051 124 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 124 E C 2.105 178.842 176.600 0.227 0.000 0.991 124 E CA 1.888 58.467 56.400 0.299 0.000 0.799 124 E CB 0.043 29.857 29.700 0.191 0.000 0.748 124 E HN 0.364 nan 8.360 nan 0.000 0.449 125 T N -0.305 114.326 114.554 0.128 0.000 2.720 125 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 125 T C 0.851 175.414 174.700 -0.228 0.000 1.037 125 T CA 1.459 63.491 62.100 -0.112 0.000 1.144 125 T CB -0.288 68.419 68.868 -0.268 0.000 0.864 125 T HN 0.286 nan 8.240 nan 0.000 0.444 126 Y N 1.231 121.648 120.300 0.194 0.000 2.468 126 Y HA 0.382 4.932 4.550 -0.000 0.000 0.268 126 Y C 1.138 177.178 175.900 0.233 0.000 1.177 126 Y CA -0.631 57.580 58.100 0.185 0.000 1.265 126 Y CB 0.053 38.625 38.460 0.187 0.000 1.103 126 Y HN 0.011 nan 8.280 nan 0.000 0.522 127 S N 2.084 117.986 115.700 0.337 0.000 2.580 127 S HA 0.227 4.697 4.470 -0.000 0.000 0.274 127 S C -2.350 172.235 174.600 -0.025 0.000 1.329 127 S CA -1.164 57.142 58.200 0.177 0.000 1.036 127 S CB 0.655 64.006 63.200 0.251 0.000 0.919 127 S HN -0.018 nan 8.310 nan 0.000 0.515 128 P HA 0.184 nan 4.420 nan 0.000 0.272 128 P C 0.223 177.407 177.300 -0.194 0.000 1.223 128 P CA -0.330 62.666 63.100 -0.172 0.000 0.784 128 P CB 0.420 31.983 31.700 -0.228 0.000 0.923 129 D N 1.241 121.562 120.400 -0.133 0.000 2.149 129 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 129 D C 1.643 177.840 176.300 -0.172 0.000 1.001 129 D CA 1.467 55.391 54.000 -0.127 0.000 0.849 129 D CB -0.285 40.464 40.800 -0.084 0.000 0.939 129 D HN 0.608 nan 8.370 nan 0.000 0.449 130 E N 0.446 120.539 120.200 -0.178 0.000 2.268 130 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 130 E C 1.795 178.236 176.600 -0.265 0.000 0.995 130 E CA 0.596 56.887 56.400 -0.181 0.000 0.836 130 E CB -0.049 29.569 29.700 -0.137 0.000 0.763 130 E HN 0.242 nan 8.360 nan 0.000 0.491 131 I N 1.753 122.097 120.570 -0.377 0.000 2.296 131 I HA -0.077 4.092 4.170 -0.000 0.000 0.242 131 I C 2.411 178.044 176.117 -0.807 0.000 1.087 131 I CA 0.666 61.650 61.300 -0.527 0.000 1.393 131 I CB -1.105 36.503 38.000 -0.654 0.000 1.093 131 I HN 0.033 nan 8.210 nan 0.000 0.421 132 K N 1.152 121.161 120.400 -0.650 0.000 2.107 132 K HA -0.219 4.100 4.320 -0.000 0.000 0.211 132 K C 1.985 178.294 176.600 -0.485 0.000 1.049 132 K CA 2.001 57.928 56.287 -0.599 0.000 0.927 132 K CB -0.263 32.132 32.500 -0.175 0.000 0.714 132 K HN 0.332 nan 8.250 nan 0.000 0.452 133 A N 1.079 123.708 122.820 -0.319 0.000 2.172 133 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 133 A C 1.506 178.993 177.584 -0.160 0.000 1.154 133 A CA 1.224 53.155 52.037 -0.176 0.000 0.701 133 A CB -0.136 18.786 19.000 -0.129 0.000 0.789 133 A HN 0.239 nan 8.150 nan 0.000 0.465 134 K N -1.116 119.116 120.400 -0.280 0.000 2.393 134 K HA 0.148 4.467 4.320 -0.000 0.000 0.193 134 K C -0.842 175.777 176.600 0.032 0.000 1.026 134 K CA -0.199 56.004 56.287 -0.139 0.000 1.064 134 K CB 0.180 32.592 32.500 -0.147 0.000 0.833 134 K HN 0.388 nan 8.250 nan 0.000 0.521 135 F N 1.534 121.501 119.950 0.028 0.000 2.445 135 F HA 0.039 4.566 4.527 -0.000 0.000 0.359 135 F C 1.763 177.581 175.800 0.031 0.000 1.101 135 F CA -1.292 56.729 58.000 0.034 0.000 1.177 135 F CB 0.952 39.974 39.000 0.036 0.000 1.110 135 F HN -0.032 nan 8.300 nan 0.000 0.522 136 S N 4.156 119.989 115.700 0.222 0.000 2.383 136 S HA -0.009 4.460 4.470 -0.000 0.000 0.227 136 S C 0.611 175.281 174.600 0.117 0.000 1.026 136 S CA 0.880 59.161 58.200 0.135 0.000 0.981 136 S CB -0.557 62.709 63.200 0.110 0.000 0.818 136 S HN 0.554 nan 8.310 nan 0.000 0.472 137 I N -2.752 117.888 120.570 0.117 0.000 3.145 137 I HA 0.663 4.832 4.170 -0.000 0.000 0.313 137 I C -3.255 172.912 176.117 0.084 0.000 1.122 137 I CA -3.374 57.980 61.300 0.090 0.000 0.987 137 I CB 1.241 39.285 38.000 0.073 0.000 1.236 137 I HN -0.259 nan 8.210 nan 0.000 0.453 138 P HA 0.214 nan 4.420 nan 0.000 0.268 138 P C 0.756 178.032 177.300 -0.040 0.000 1.204 138 P CA -0.126 62.997 63.100 0.039 0.000 0.768 138 P CB 0.700 32.424 31.700 0.039 0.000 0.842 139 L N 4.725 125.866 121.223 -0.136 0.000 2.043 139 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 139 L C -0.567 176.217 176.870 -0.143 0.000 1.075 139 L CA 2.066 56.766 54.840 -0.232 0.000 0.752 139 L CB -1.885 39.957 42.059 -0.363 0.000 0.891 139 L HN 0.439 nan 8.230 nan 0.000 0.432 140 P HA -0.109 nan 4.420 nan 0.000 0.220 140 P C 0.533 177.807 177.300 -0.043 0.000 1.148 140 P CA 1.029 64.082 63.100 -0.078 0.000 0.803 140 P CB 0.106 31.774 31.700 -0.055 0.000 0.782 144 A N 2.435 125.267 122.820 0.020 0.000 2.524 144 A HA 0.381 4.701 4.320 -0.000 0.000 0.250 144 A C 0.811 178.535 177.584 0.234 0.000 1.078 144 A CA 0.783 52.887 52.037 0.110 0.000 0.761 144 A CB -0.331 18.737 19.000 0.112 0.000 1.012 144 A HN 0.564 nan 8.150 nan 0.000 0.500 145 N N 0.372 119.195 118.700 0.205 0.000 2.725 145 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 145 N C 0.155 175.890 175.510 0.374 0.000 1.103 145 N CA 1.368 54.575 53.050 0.260 0.000 0.707 145 N CB -1.395 37.211 38.487 0.198 0.000 1.043 145 N HN 0.818 nan 8.380 nan 0.000 0.553 146 S N -0.441 115.450 115.700 0.319 0.000 2.516 146 S HA 0.017 4.487 4.470 -0.000 0.000 0.282 146 S C 1.495 176.342 174.600 0.411 0.000 1.286 146 S CA -0.250 58.133 58.200 0.304 0.000 1.066 146 S CB 0.631 63.865 63.200 0.057 0.000 0.884 146 S HN 0.394 nan 8.310 nan 0.000 0.491 147 H N 4.656 123.916 119.070 0.316 0.000 2.421 147 H HA 0.024 4.580 4.556 -0.000 0.000 0.298 147 H C 1.202 176.779 175.328 0.414 0.000 1.087 147 H CA 1.246 57.471 56.048 0.295 0.000 1.330 147 H CB 0.231 30.041 29.762 0.080 0.000 1.388 147 H HN 0.550 nan 8.280 nan 0.000 0.526 148 K N 0.684 121.220 120.400 0.226 0.000 2.361 148 K HA 0.033 4.353 4.320 -0.000 0.000 0.196 148 K C 0.410 177.168 176.600 0.264 0.000 1.039 148 K CA 0.076 56.436 56.287 0.121 0.000 1.001 148 K CB 0.187 32.682 32.500 -0.008 0.000 0.795 148 K HN 0.127 nan 8.250 nan 0.000 0.495 149 T N 2.565 117.338 114.554 0.364 0.000 2.871 149 T HA 0.034 4.383 4.350 -0.000 0.000 0.296 149 T C -0.251 174.652 174.700 0.338 0.000 0.998 149 T CA 0.226 62.544 62.100 0.364 0.000 1.162 149 T CB 0.176 69.186 68.868 0.238 0.000 0.947 149 T HN -0.039 nan 8.240 nan 0.000 0.536 150 L N 5.653 126.996 121.223 0.201 0.000 2.356 150 L HA 0.661 5.001 4.340 -0.000 0.000 0.277 150 L C -1.159 175.710 176.870 -0.002 0.000 0.996 150 L CA -0.961 53.785 54.840 -0.156 0.000 0.822 150 L CB 1.526 43.444 42.059 -0.235 0.000 1.256 150 L HN 0.500 nan 8.230 nan 0.000 0.413 151 L N 5.536 126.710 121.223 -0.082 0.000 2.262 151 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 151 L C -0.374 176.474 176.870 -0.036 0.000 1.035 151 L CA -0.071 54.778 54.840 0.016 0.000 0.820 151 L CB 0.762 42.900 42.059 0.132 0.000 1.204 151 L HN 0.806 nan 8.230 nan 0.000 0.424 152 R N 5.616 126.149 120.500 0.055 0.000 2.294 152 R HA 0.589 4.929 4.340 -0.000 0.000 0.319 152 R C -1.159 175.202 176.300 0.101 0.000 0.984 152 R CA -0.476 55.692 56.100 0.114 0.000 0.861 152 R CB 0.755 31.142 30.300 0.146 0.000 1.104 152 R HN 0.759 nan 8.270 nan 0.000 0.451 153 I N 6.188 126.838 120.570 0.134 0.000 2.306 153 I HA 0.188 4.358 4.170 -0.000 0.000 0.288 153 I C -0.782 175.509 176.117 0.290 0.000 1.036 153 I CA -0.904 60.444 61.300 0.079 0.000 1.221 153 I CB 1.271 39.132 38.000 -0.232 0.000 1.385 153 I HN 0.432 nan 8.210 nan 0.000 0.472 154 L N 7.564 128.899 121.223 0.187 0.000 2.282 154 L HA 0.402 4.741 4.340 -0.000 0.000 0.288 154 L C -0.450 176.455 176.870 0.060 0.000 1.033 154 L CA -0.090 54.816 54.840 0.110 0.000 0.807 154 L CB 0.737 42.837 42.059 0.069 0.000 1.209 154 L HN 0.488 nan 8.230 nan 0.000 0.423 155 H N 4.516 123.416 119.070 -0.284 0.000 2.823 155 H HA 0.296 4.852 4.556 -0.000 0.000 0.332 155 H C -1.598 173.554 175.328 -0.293 0.000 0.980 155 H CA -0.672 55.172 56.048 -0.341 0.000 1.286 155 H CB 0.876 30.093 29.762 -0.909 0.000 1.541 155 H HN 0.550 nan 8.280 nan 0.000 0.521 156 Y N 6.232 126.326 120.300 -0.343 0.000 2.404 156 Y HA 0.240 4.789 4.550 -0.000 0.000 0.344 156 Y C -2.080 173.487 175.900 -0.555 0.000 0.970 156 Y CA -2.249 55.638 58.100 -0.355 0.000 1.180 156 Y CB 0.791 39.154 38.460 -0.163 0.000 1.138 156 Y HN 0.604 nan 8.280 nan 0.000 0.510 157 P HA 0.174 nan 4.420 nan 0.000 0.275 157 P C -2.280 174.979 177.300 -0.069 0.000 1.266 157 P CA -1.185 61.709 63.100 -0.344 0.000 0.793 157 P CB 0.160 31.749 31.700 -0.184 0.000 1.074 161 G N 2.550 111.358 108.800 0.013 0.000 2.686 161 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.329 161 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.329 161 G C 0.473 175.378 174.900 0.007 0.000 1.187 161 G CA 1.323 46.429 45.100 0.010 0.000 0.965 161 G HN 2.146 nan 8.290 nan 0.000 0.549 162 D N 1.344 121.748 120.400 0.007 0.000 2.670 162 D HA 0.560 5.199 4.640 -0.000 0.000 0.255 162 D C 0.547 176.850 176.300 0.004 0.000 1.286 162 D CA 0.840 54.843 54.000 0.004 0.000 0.830 162 D CB -0.092 40.711 40.800 0.004 0.000 1.065 162 D HN 0.687 nan 8.370 nan 0.000 0.486 163 E N 0.244 120.447 120.200 0.005 0.000 2.373 163 E HA 0.494 4.844 4.350 -0.000 0.000 0.267 163 E C 0.695 177.295 176.600 0.000 0.000 1.032 163 E CA 0.229 56.631 56.400 0.004 0.000 0.889 163 E CB 1.047 30.751 29.700 0.006 0.000 0.984 163 E HN 0.651 nan 8.360 nan 0.000 0.425 167 A N -0.416 122.371 122.820 -0.055 0.000 2.015 167 A HA 0.377 4.697 4.320 -0.000 0.000 0.219 167 A C 1.056 178.580 177.584 -0.099 0.000 1.163 167 A CA 0.924 52.917 52.037 -0.072 0.000 0.646 167 A CB -0.288 18.674 19.000 -0.063 0.000 0.806 167 A HN 0.593 nan 8.150 nan 0.000 0.448 168 I N -1.100 119.414 120.570 -0.093 0.000 2.362 168 I HA 0.295 4.464 4.170 -0.000 0.000 0.289 168 I C 1.200 177.260 176.117 -0.095 0.000 0.994 168 I CA -0.472 60.759 61.300 -0.115 0.000 1.158 168 I CB 1.794 39.729 38.000 -0.109 0.000 1.315 168 I HN 0.240 nan 8.210 nan 0.000 0.451 169 R N 4.848 125.271 120.500 -0.127 0.000 2.064 169 R HA 0.304 4.643 4.340 -0.000 0.000 0.221 169 R C 0.454 176.732 176.300 -0.036 0.000 1.136 169 R CA 0.665 56.684 56.100 -0.135 0.000 0.980 169 R CB 0.340 30.453 30.300 -0.312 0.000 0.876 169 R HN 0.705 nan 8.270 nan 0.000 0.437 170 A N 0.690 123.485 122.820 -0.041 0.000 2.319 170 A HA 0.692 5.012 4.320 -0.000 0.000 0.310 170 A C -0.787 176.800 177.584 0.006 0.000 1.152 170 A CA -0.596 51.456 52.037 0.026 0.000 0.783 170 A CB 1.420 20.475 19.000 0.092 0.000 1.184 170 A HN 0.449 nan 8.150 nan 0.000 0.474 171 A N 1.908 124.731 122.820 0.005 0.000 2.445 171 A HA 0.581 4.900 4.320 -0.000 0.000 0.242 171 A C 0.997 178.639 177.584 0.096 0.000 1.075 171 A CA 0.246 52.290 52.037 0.011 0.000 0.777 171 A CB -0.141 18.861 19.000 0.004 0.000 1.013 171 A HN 2.391 nan 8.150 nan 0.000 0.493 172 A N 2.766 125.617 122.820 0.052 0.000 2.591 172 A HA 0.441 4.761 4.320 -0.000 0.000 0.244 172 A C 0.502 178.173 177.584 0.144 0.000 1.031 172 A CA 1.174 53.274 52.037 0.105 0.000 0.767 172 A CB -0.640 18.487 19.000 0.211 0.000 0.942 172 A HN 1.622 nan 8.150 nan 0.000 0.514 173 H N 0.164 119.176 119.070 -0.096 0.000 2.981 173 H HA 0.677 5.233 4.556 -0.000 0.000 0.327 173 H C -1.427 173.793 175.328 -0.181 0.000 1.342 173 H CA -1.000 54.974 56.048 -0.123 0.000 1.123 173 H CB 0.786 30.464 29.762 -0.139 0.000 1.851 173 H HN 0.553 nan 8.280 nan 0.000 0.531 174 E N 0.717 120.903 120.200 -0.022 0.000 2.227 174 E HA 0.272 4.622 4.350 -0.000 0.000 0.268 174 E C -1.033 175.675 176.600 0.179 0.000 0.907 174 E CA -0.868 55.553 56.400 0.036 0.000 0.786 174 E CB 1.640 31.393 29.700 0.088 0.000 1.191 174 E HN 0.405 nan 8.360 nan 0.000 0.411 175 D N 1.409 121.960 120.400 0.253 0.000 2.304 175 D HA 0.121 4.761 4.640 -0.000 0.000 0.247 175 D C 0.505 176.881 176.300 0.127 0.000 1.089 175 D CA -0.142 54.004 54.000 0.245 0.000 0.910 175 D CB 1.279 42.249 40.800 0.284 0.000 1.199 175 D HN 0.392 nan 8.370 nan 0.000 0.426 176 I N 1.029 121.654 120.570 0.091 0.000 3.427 176 I HA -0.089 4.080 4.170 -0.000 0.000 0.288 176 I C 1.002 177.114 176.117 -0.008 0.000 1.249 176 I CA 0.046 61.398 61.300 0.086 0.000 1.421 176 I CB 0.128 38.206 38.000 0.130 0.000 1.086 176 I HN 0.341 nan 8.210 nan 0.000 0.448 177 N N 0.600 119.237 118.700 -0.105 0.000 2.385 177 N HA -0.043 4.697 4.740 -0.000 0.000 0.291 177 N C 0.914 176.295 175.510 -0.214 0.000 1.298 177 N CA -0.302 52.565 53.050 -0.306 0.000 0.955 177 N CB 0.527 38.562 38.487 -0.755 0.000 1.096 177 N HN 0.048 nan 8.380 nan 0.000 0.543 178 L N -0.652 120.428 121.223 -0.238 0.000 2.062 178 L HA 0.332 4.672 4.340 -0.000 0.000 0.202 178 L C 0.832 177.586 176.870 -0.194 0.000 1.079 178 L CA 1.085 55.809 54.840 -0.194 0.000 0.755 178 L CB -0.225 41.721 42.059 -0.187 0.000 0.913 178 L HN 0.760 nan 8.230 nan 0.000 0.445 179 I N -4.837 115.610 120.570 -0.205 0.000 3.074 179 I HA 0.516 4.686 4.170 -0.000 0.000 0.310 179 I C -1.022 174.959 176.117 -0.227 0.000 1.153 179 I CA -0.596 60.572 61.300 -0.220 0.000 0.993 179 I CB 2.124 39.990 38.000 -0.223 0.000 1.237 179 I HN -0.221 nan 8.210 nan 0.000 0.443 180 T N 2.724 117.114 114.554 -0.274 0.000 2.876 180 T HA 0.643 4.993 4.350 -0.000 0.000 0.289 180 T C -0.779 173.717 174.700 -0.340 0.000 1.014 180 T CA -0.519 61.367 62.100 -0.355 0.000 0.986 180 T CB 2.210 70.838 68.868 -0.401 0.000 1.021 180 T HN 0.451 nan 8.240 nan 0.000 0.458 181 V N 3.835 123.544 119.914 -0.342 0.000 2.487 181 V HA 0.697 4.817 4.120 -0.000 0.000 0.298 181 V C -1.015 174.945 176.094 -0.223 0.000 1.028 181 V CA -0.791 61.353 62.300 -0.258 0.000 0.860 181 V CB 1.617 33.283 31.823 -0.262 0.000 0.991 181 V HN 0.709 nan 8.190 nan 0.000 0.427 182 L N 8.229 129.361 121.223 -0.151 0.000 2.439 182 L HA 0.763 5.102 4.340 -0.000 0.000 0.270 182 L C -2.818 174.031 176.870 -0.035 0.000 0.972 182 L CA -1.567 53.221 54.840 -0.086 0.000 0.836 182 L CB 2.723 44.737 42.059 -0.075 0.000 1.255 182 L HN 0.374 nan 8.230 nan 0.000 0.404 183 P HA 0.342 nan 4.420 nan 0.000 0.276 183 P C -0.742 176.596 177.300 0.064 0.000 1.230 183 P CA -0.264 62.864 63.100 0.045 0.000 0.776 183 P CB 0.804 32.547 31.700 0.072 0.000 0.888 184 T N -0.835 113.745 114.554 0.044 0.000 2.849 184 T HA 0.698 5.048 4.350 -0.000 0.000 0.276 184 T C 0.280 174.920 174.700 -0.099 0.000 0.971 184 T CA -0.721 61.363 62.100 -0.027 0.000 0.949 184 T CB 0.996 69.832 68.868 -0.054 0.000 1.093 184 T HN 0.317 nan 8.240 nan 0.000 0.545 185 A N 0.845 123.486 122.820 -0.299 0.000 2.958 185 A HA 0.543 4.863 4.320 -0.000 0.000 0.214 185 A C 0.438 177.456 177.584 -0.943 0.000 0.902 185 A CA -0.179 51.434 52.037 -0.706 0.000 1.136 185 A CB -1.126 17.677 19.000 -0.327 0.000 1.250 185 A HN 1.012 nan 8.150 nan 0.000 0.497 186 N N 0.390 118.670 118.700 -0.699 0.000 2.747 186 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 186 N C -0.653 174.716 175.510 -0.236 0.000 1.107 186 N CA 1.656 54.451 53.050 -0.424 0.000 0.707 186 N CB -1.165 37.066 38.487 -0.426 0.000 1.054 186 N HN 0.757 nan 8.380 nan 0.000 0.555 187 E N 0.331 120.402 120.200 -0.214 0.000 2.101 187 E HA 0.369 4.719 4.350 -0.000 0.000 0.260 187 E C -2.232 174.293 176.600 -0.125 0.000 0.897 187 E CA -1.656 54.657 56.400 -0.146 0.000 0.744 187 E CB 0.906 30.515 29.700 -0.152 0.000 1.140 187 E HN 0.278 nan 8.360 nan 0.000 0.419 188 P HA 0.221 nan 4.420 nan 0.000 0.272 188 P C 0.681 177.920 177.300 -0.102 0.000 1.230 188 P CA -0.014 63.033 63.100 -0.089 0.000 0.788 188 P CB 1.012 32.671 31.700 -0.069 0.000 0.949 189 G N -0.073 108.665 108.800 -0.103 0.000 3.511 189 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 189 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 189 G C -0.541 174.280 174.900 -0.131 0.000 1.001 189 G CA -0.426 44.598 45.100 -0.126 0.000 0.877 189 G HN 0.581 nan 8.290 nan 0.000 0.450 190 L N 2.514 123.675 121.223 -0.104 0.000 2.462 190 L HA 0.659 4.999 4.340 -0.000 0.000 0.272 190 L C 0.044 176.846 176.870 -0.114 0.000 1.166 190 L CA 0.346 55.133 54.840 -0.088 0.000 0.880 190 L CB 0.640 42.670 42.059 -0.048 0.000 1.142 190 L HN 0.405 nan 8.230 nan 0.000 0.473 191 Q N 3.813 123.535 119.800 -0.130 0.000 2.423 191 Q HA 0.721 5.061 4.340 -0.000 0.000 0.278 191 Q C -1.377 174.637 176.000 0.024 0.000 1.097 191 Q CA -1.008 54.751 55.803 -0.074 0.000 0.809 191 Q CB 2.798 31.473 28.738 -0.105 0.000 1.391 191 Q HN 0.606 nan 8.270 nan 0.000 0.428 192 V N -1.141 118.809 119.914 0.061 0.000 2.680 192 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 192 V C -0.753 175.426 176.094 0.143 0.000 1.052 192 V CA -1.083 61.223 62.300 0.010 0.000 0.908 192 V CB 1.671 33.161 31.823 -0.555 0.000 1.001 192 V HN 0.577 nan 8.190 nan 0.000 0.431 193 K N 3.731 124.112 120.400 -0.031 0.000 2.383 193 K HA 0.654 4.974 4.320 -0.000 0.000 0.286 193 K C 0.228 176.661 176.600 -0.278 0.000 1.051 193 K CA 0.735 56.711 56.287 -0.518 0.000 0.974 193 K CB 0.441 32.569 32.500 -0.619 0.000 0.968 193 K HN 1.237 nan 8.250 nan 0.000 0.475 194 A N 4.387 127.035 122.820 -0.287 0.000 2.313 194 A HA 0.207 4.526 4.320 -0.000 0.000 0.261 194 A C 0.540 178.019 177.584 -0.176 0.000 1.090 194 A CA -0.235 51.696 52.037 -0.177 0.000 0.807 194 A CB 0.289 19.205 19.000 -0.141 0.000 1.055 194 A HN 0.897 nan 8.150 nan 0.000 0.492 195 K N -0.031 120.297 120.400 -0.118 0.000 2.360 195 K HA -0.115 4.205 4.320 -0.000 0.000 0.201 195 K C 0.345 176.880 176.600 -0.107 0.000 1.046 195 K CA 1.497 57.723 56.287 -0.102 0.000 0.945 195 K CB 0.052 32.507 32.500 -0.074 0.000 0.750 195 K HN 0.814 nan 8.250 nan 0.000 0.464 196 D N -1.137 119.193 120.400 -0.116 0.000 2.427 196 D HA 0.062 4.702 4.640 -0.000 0.000 0.224 196 D C 0.876 177.096 176.300 -0.134 0.000 1.157 196 D CA 0.386 54.324 54.000 -0.104 0.000 0.828 196 D CB 0.264 41.017 40.800 -0.079 0.000 0.974 196 D HN 0.187 nan 8.370 nan 0.000 0.498 197 G N 0.370 109.051 108.800 -0.198 0.000 2.184 197 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 197 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 197 G C 0.439 175.135 174.900 -0.340 0.000 0.975 197 G CA 0.584 45.530 45.100 -0.257 0.000 0.642 197 G HN 0.801 nan 8.290 nan 0.000 0.536 198 S N -1.253 114.270 115.700 -0.294 0.000 2.707 198 S HA 0.723 5.193 4.470 -0.000 0.000 0.276 198 S C -0.382 173.995 174.600 -0.372 0.000 1.179 198 S CA -0.707 57.349 58.200 -0.241 0.000 0.992 198 S CB 1.369 64.511 63.200 -0.096 0.000 1.030 198 S HN 0.484 nan 8.310 nan 0.000 0.554 199 W N 0.482 121.756 121.300 -0.043 0.000 2.417 199 W HA 0.564 5.224 4.660 -0.000 0.000 0.315 199 W C -0.607 175.872 176.519 -0.067 0.000 1.045 199 W CA -0.773 56.537 57.345 -0.058 0.000 1.221 199 W CB 1.136 30.564 29.460 -0.054 0.000 1.309 199 W HN 0.457 nan 8.180 nan 0.000 0.453 200 L N 4.111 125.425 121.223 0.152 0.000 2.334 200 L HA 0.268 4.608 4.340 -0.000 0.000 0.277 200 L C 0.283 177.174 176.870 0.036 0.000 1.075 200 L CA -0.513 54.358 54.840 0.052 0.000 0.804 200 L CB 0.646 42.694 42.059 -0.018 0.000 1.174 200 L HN 0.299 nan 8.230 nan 0.000 0.438 201 D N 2.225 122.627 120.400 0.004 0.000 2.304 201 D HA 0.184 4.824 4.640 -0.000 0.000 0.250 201 D C -0.457 175.812 176.300 -0.052 0.000 1.107 201 D CA -0.179 53.804 54.000 -0.028 0.000 0.885 201 D CB 2.237 43.023 40.800 -0.023 0.000 1.192 201 D HN 0.053 nan 8.370 nan 0.000 0.436 202 V N 4.312 124.180 119.914 -0.078 0.000 2.461 202 V HA 0.181 4.301 4.120 -0.000 0.000 0.275 202 V C -2.018 174.055 176.094 -0.036 0.000 1.047 202 V CA -1.552 60.705 62.300 -0.072 0.000 0.955 202 V CB 0.935 32.696 31.823 -0.103 0.000 0.988 202 V HN 0.372 nan 8.190 nan 0.000 0.471 203 P HA 0.183 nan 4.420 nan 0.000 0.267 203 P C 0.152 177.450 177.300 -0.004 0.000 1.205 203 P CA 0.235 63.334 63.100 -0.002 0.000 0.765 203 P CB 0.640 32.353 31.700 0.020 0.000 0.828 204 S N 0.617 116.301 115.700 -0.026 0.000 2.846 204 S HA 0.114 4.584 4.470 -0.000 0.000 0.249 204 S C -0.240 174.306 174.600 -0.091 0.000 1.028 204 S CA -0.316 57.851 58.200 -0.055 0.000 1.043 204 S CB -0.365 62.787 63.200 -0.081 0.000 0.990 204 S HN 0.520 nan 8.310 nan 0.000 0.564 205 D N 1.430 121.808 120.400 -0.037 0.000 2.563 205 D HA -0.002 4.638 4.640 -0.000 0.000 0.229 205 D C -0.019 176.276 176.300 -0.008 0.000 1.159 205 D CA 0.658 54.655 54.000 -0.005 0.000 0.869 205 D CB 0.143 40.980 40.800 0.061 0.000 1.203 205 D HN 0.161 nan 8.370 nan 0.000 0.478 206 F N 0.944 120.924 119.950 0.049 0.000 2.629 206 F HA 0.217 4.744 4.527 -0.000 0.000 0.377 206 F C 2.035 177.868 175.800 0.054 0.000 1.101 206 F CA 1.563 59.599 58.000 0.061 0.000 1.301 206 F CB 0.296 39.326 39.000 0.050 0.000 1.062 206 F HN 0.577 nan 8.300 nan 0.000 0.583 207 G N 1.716 110.674 108.800 0.263 0.000 2.217 207 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.246 207 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.246 207 G C 0.118 175.123 174.900 0.176 0.000 0.990 207 G CA -0.335 44.848 45.100 0.139 0.000 0.627 207 G HN 0.578 nan 8.290 nan 0.000 0.522 208 N N 0.252 119.062 118.700 0.182 0.000 2.529 208 N HA 0.639 5.379 4.740 -0.000 0.000 0.278 208 N C -0.326 175.294 175.510 0.184 0.000 1.146 208 N CA -0.107 53.053 53.050 0.182 0.000 0.980 208 N CB 1.513 40.063 38.487 0.104 0.000 1.124 208 N HN 0.468 nan 8.380 nan 0.000 0.458 209 I N 2.570 123.220 120.570 0.133 0.000 2.498 209 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 209 I C -1.162 174.968 176.117 0.022 0.000 1.032 209 I CA -0.773 60.509 61.300 -0.029 0.000 1.073 209 I CB 1.009 38.791 38.000 -0.363 0.000 1.251 209 I HN 0.256 nan 8.210 nan 0.000 0.426 210 I N 8.315 128.894 120.570 0.015 0.000 2.354 210 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 210 I C -0.318 175.791 176.117 -0.012 0.000 0.989 210 I CA -0.484 60.854 61.300 0.064 0.000 1.188 210 I CB 1.123 39.182 38.000 0.098 0.000 1.342 210 I HN 0.394 nan 8.210 nan 0.000 0.457 211 I N 7.056 127.628 120.570 0.004 0.000 2.530 211 I HA 0.417 4.587 4.170 -0.000 0.000 0.297 211 I C -0.001 175.879 176.117 -0.395 0.000 1.011 211 I CA -0.255 60.974 61.300 -0.119 0.000 1.107 211 I CB 1.787 39.850 38.000 0.106 0.000 1.285 211 I HN 0.622 nan 8.210 nan 0.000 0.436 212 N N 5.617 123.966 118.700 -0.586 0.000 2.329 212 N HA 0.419 5.158 4.740 -0.000 0.000 0.282 212 N C -1.363 173.833 175.510 -0.524 0.000 1.198 212 N CA -0.657 51.842 53.050 -0.917 0.000 0.790 212 N CB 1.910 39.249 38.487 -1.914 0.000 1.579 212 N HN 0.225 nan 8.380 nan 0.000 0.475 213 I N 0.961 121.280 120.570 -0.419 0.000 2.529 213 I HA 0.257 4.426 4.170 -0.000 0.000 0.284 213 I C 1.323 177.343 176.117 -0.161 0.000 1.082 213 I CA 0.111 61.274 61.300 -0.228 0.000 1.406 213 I CB 0.436 38.371 38.000 -0.108 0.000 1.405 213 I HN 0.724 nan 8.210 nan 0.000 0.548 214 G N 4.638 113.366 108.800 -0.121 0.000 2.552 214 G HA2 0.387 4.347 3.960 -0.000 0.000 0.324 214 G HA3 0.387 4.347 3.960 -0.000 0.000 0.324 214 G C -0.348 174.520 174.900 -0.053 0.000 1.217 214 G CA -0.471 44.591 45.100 -0.064 0.000 0.989 214 G HN 0.493 nan 8.290 nan 0.000 0.490 218 Q N 0.340 120.173 119.800 0.056 0.000 2.045 218 Q HA -0.313 4.026 4.340 -0.000 0.000 0.206 218 Q C 1.712 177.766 176.000 0.090 0.000 0.991 218 Q CA 2.700 58.564 55.803 0.102 0.000 0.851 218 Q CB 0.093 28.869 28.738 0.064 0.000 0.911 218 Q HN 0.548 nan 8.270 nan 0.000 0.418 219 E N 0.027 120.226 120.200 -0.002 0.000 2.058 219 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 219 E C 1.647 178.303 176.600 0.092 0.000 0.997 219 E CA 1.694 58.103 56.400 0.014 0.000 0.801 219 E CB -0.392 29.206 29.700 -0.171 0.000 0.746 219 E HN 0.446 nan 8.360 nan 0.000 0.450 220 A N 0.008 122.886 122.820 0.097 0.000 1.969 220 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 220 A C 2.209 180.001 177.584 0.346 0.000 1.169 220 A CA 1.835 53.994 52.037 0.203 0.000 0.635 220 A CB -0.592 18.503 19.000 0.158 0.000 0.810 220 A HN 0.365 nan 8.150 nan 0.000 0.445 221 S N -1.774 114.145 115.700 0.366 0.000 2.577 221 S HA 0.170 4.640 4.470 -0.000 0.000 0.219 221 S C 0.358 175.072 174.600 0.190 0.000 0.962 221 S CA 0.647 59.077 58.200 0.383 0.000 0.921 221 S CB -0.001 63.562 63.200 0.604 0.000 0.789 221 S HN 0.462 nan 8.310 nan 0.000 0.497 222 D N 0.986 121.477 120.400 0.151 0.000 2.800 222 D HA -0.165 4.474 4.640 -0.000 0.000 0.232 222 D C 0.990 177.354 176.300 0.107 0.000 1.137 222 D CA 1.363 55.426 54.000 0.105 0.000 0.718 222 D CB -1.668 39.167 40.800 0.058 0.000 1.084 222 D HN 1.076 nan 8.370 nan 0.000 0.432 223 G N -0.970 107.904 108.800 0.123 0.000 2.179 223 G HA2 -0.457 3.502 3.960 -0.000 0.000 0.260 223 G HA3 -0.457 3.502 3.960 -0.000 0.000 0.260 223 G C 0.676 175.618 174.900 0.070 0.000 0.977 223 G CA 0.908 46.063 45.100 0.092 0.000 0.641 223 G HN 0.538 nan 8.290 nan 0.000 0.533 224 Y N 0.402 120.662 120.300 -0.065 0.000 2.163 224 Y HA 0.365 4.914 4.550 -0.000 0.000 0.288 224 Y C 1.148 176.842 175.900 -0.344 0.000 1.136 224 Y CA 1.388 59.347 58.100 -0.236 0.000 1.147 224 Y CB -0.041 38.206 38.460 -0.354 0.000 0.987 224 Y HN 0.170 nan 8.280 nan 0.000 0.509 225 F N 3.587 123.628 119.950 0.150 0.000 2.404 225 F HA 0.338 4.865 4.527 -0.000 0.000 0.358 225 F C -2.162 173.639 175.800 0.002 0.000 1.120 225 F CA -3.297 54.722 58.000 0.032 0.000 1.144 225 F CB 0.332 39.389 39.000 0.095 0.000 1.133 225 F HN -0.051 nan 8.300 nan 0.000 0.495 226 P HA 0.099 nan 4.420 nan 0.000 0.288 226 P C -0.598 176.744 177.300 0.070 0.000 1.267 226 P CA -0.502 62.638 63.100 0.067 0.000 0.815 226 P CB 1.804 33.519 31.700 0.024 0.000 0.989 227 S N 2.018 117.756 115.700 0.064 0.000 2.411 227 S HA 0.321 4.791 4.470 -0.000 0.000 0.294 227 S C -0.180 174.483 174.600 0.104 0.000 1.115 227 S CA -0.127 58.110 58.200 0.061 0.000 1.071 227 S CB -0.687 62.547 63.200 0.055 0.000 0.967 227 S HN 0.350 nan 8.310 nan 0.000 0.488 228 T N 4.023 118.679 114.554 0.169 0.000 2.867 228 T HA 0.314 4.663 4.350 -0.000 0.000 0.282 228 T C 0.111 175.005 174.700 0.323 0.000 1.000 228 T CA -0.410 61.825 62.100 0.225 0.000 1.042 228 T CB 1.462 70.507 68.868 0.295 0.000 0.973 228 T HN 0.594 nan 8.240 nan 0.000 0.465 229 S N 3.202 119.016 115.700 0.191 0.000 2.537 229 S HA 0.139 4.609 4.470 -0.000 0.000 0.286 229 S C -0.293 174.502 174.600 0.325 0.000 1.299 229 S CA -0.370 57.932 58.200 0.170 0.000 1.067 229 S CB -0.233 63.037 63.200 0.117 0.000 0.864 229 S HN 0.834 nan 8.310 nan 0.000 0.494 230 H N 2.369 121.495 119.070 0.093 0.000 2.980 230 H HA 0.760 5.315 4.556 -0.000 0.000 0.367 230 H C -0.541 174.740 175.328 -0.078 0.000 1.206 230 H CA -1.269 54.817 56.048 0.063 0.000 1.126 230 H CB 1.191 30.963 29.762 0.017 0.000 1.838 230 H HN 0.807 nan 8.280 nan 0.000 0.552 231 R N 0.007 120.469 120.500 -0.063 0.000 2.752 231 R HA 0.670 5.010 4.340 -0.000 0.000 0.271 231 R C -2.006 174.212 176.300 -0.137 0.000 1.026 231 R CA -1.103 54.906 56.100 -0.152 0.000 0.901 231 R CB 1.577 31.624 30.300 -0.420 0.000 1.243 231 R HN 0.273 nan 8.270 nan 0.000 0.463 232 V N 2.664 122.505 119.914 -0.121 0.000 2.376 232 V HA 0.371 4.491 4.120 -0.000 0.000 0.287 232 V C 0.373 176.349 176.094 -0.197 0.000 1.015 232 V CA -0.749 61.465 62.300 -0.143 0.000 0.834 232 V CB 1.120 32.881 31.823 -0.102 0.000 1.001 232 V HN 0.707 nan 8.190 nan 0.000 0.428 233 I N 1.506 121.942 120.570 -0.223 0.000 2.970 233 I HA 0.609 4.779 4.170 -0.000 0.000 0.310 233 I C 0.026 176.040 176.117 -0.171 0.000 1.010 233 I CA -0.390 60.787 61.300 -0.206 0.000 1.228 233 I CB 1.038 38.905 38.000 -0.221 0.000 1.433 233 I HN 0.363 nan 8.210 nan 0.000 0.573 234 N N 4.040 122.652 118.700 -0.147 0.000 2.817 234 N HA 0.421 5.160 4.740 -0.000 0.000 0.234 234 N C -2.365 173.085 175.510 -0.100 0.000 1.066 234 N CA -1.148 51.826 53.050 -0.127 0.000 0.926 234 N CB 0.534 38.951 38.487 -0.117 0.000 1.176 234 N HN 0.540 nan 8.380 nan 0.000 0.506 235 P HA 0.109 nan 4.420 nan 0.000 0.274 235 P C 0.113 177.378 177.300 -0.057 0.000 1.260 235 P CA -0.089 62.968 63.100 -0.073 0.000 0.793 235 P CB 0.388 32.046 31.700 -0.068 0.000 1.048 236 E N -0.681 119.492 120.200 -0.044 0.000 2.417 236 E HA 0.359 4.708 4.350 -0.000 0.000 0.261 236 E C 1.254 177.835 176.600 -0.031 0.000 1.000 236 E CA 0.208 56.588 56.400 -0.034 0.000 0.919 236 E CB -1.206 28.479 29.700 -0.026 0.000 0.955 236 E HN 0.869 nan 8.360 nan 0.000 0.455 237 G N 2.378 111.161 108.800 -0.029 0.000 2.194 237 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.236 237 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.236 237 G C 0.837 175.719 174.900 -0.029 0.000 0.987 237 G CA 0.274 45.359 45.100 -0.024 0.000 0.635 237 G HN 1.202 nan 8.290 nan 0.000 0.520 238 T N 1.980 116.509 114.554 -0.040 0.000 2.871 238 T HA 0.330 4.680 4.350 -0.000 0.000 0.296 238 T C 0.084 174.761 174.700 -0.037 0.000 0.998 238 T CA 0.720 62.791 62.100 -0.048 0.000 1.162 238 T CB 1.192 70.018 68.868 -0.070 0.000 0.947 238 T HN 0.303 nan 8.240 nan 0.000 0.536 239 D N 2.993 123.375 120.400 -0.030 0.000 2.352 239 D HA 0.038 4.678 4.640 -0.000 0.000 0.245 239 D C 1.390 177.678 176.300 -0.020 0.000 1.224 239 D CA -0.493 53.496 54.000 -0.018 0.000 0.879 239 D CB 0.700 41.495 40.800 -0.008 0.000 1.057 239 D HN 0.613 nan 8.370 nan 0.000 0.491 240 K N 1.502 121.891 120.400 -0.018 0.000 2.281 240 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 240 K C 1.138 177.736 176.600 -0.004 0.000 1.046 240 K CA 1.341 57.618 56.287 -0.017 0.000 0.938 240 K CB -0.380 32.111 32.500 -0.014 0.000 0.737 240 K HN 0.346 nan 8.250 nan 0.000 0.458 241 T N -0.737 113.819 114.554 0.004 0.000 3.129 241 T HA 0.027 4.377 4.350 -0.000 0.000 0.251 241 T C 0.249 174.964 174.700 0.026 0.000 1.117 241 T CA -0.377 61.733 62.100 0.016 0.000 1.034 241 T CB -0.176 68.702 68.868 0.017 0.000 0.968 241 T HN 0.216 nan 8.240 nan 0.000 0.526 242 K N 0.732 121.143 120.400 0.020 0.000 2.185 242 K HA 0.687 5.007 4.320 -0.000 0.000 0.269 242 K C -0.206 176.421 176.600 0.045 0.000 0.987 242 K CA -0.762 55.544 56.287 0.033 0.000 0.865 242 K CB 1.174 33.685 32.500 0.019 0.000 1.090 242 K HN 0.192 nan 8.250 nan 0.000 0.450 243 S N 1.477 117.234 115.700 0.095 0.000 2.572 243 S HA 0.238 4.708 4.470 -0.000 0.000 0.279 243 S C 0.117 174.788 174.600 0.118 0.000 1.341 243 S CA -0.527 57.769 58.200 0.159 0.000 1.043 243 S CB 0.229 63.631 63.200 0.336 0.000 0.887 243 S HN 0.628 nan 8.310 nan 0.000 0.516 244 R N 2.226 122.815 120.500 0.148 0.000 2.513 244 R HA 0.531 4.871 4.340 -0.000 0.000 0.301 244 R C -1.325 175.098 176.300 0.205 0.000 0.968 244 R CA -0.402 55.755 56.100 0.095 0.000 0.872 244 R CB 0.566 30.867 30.300 0.001 0.000 1.177 244 R HN 0.565 nan 8.270 nan 0.000 0.444 245 I N 3.147 123.757 120.570 0.066 0.000 2.493 245 I HA 0.390 4.560 4.170 -0.000 0.000 0.298 245 I C -0.171 175.966 176.117 0.034 0.000 0.998 245 I CA -0.623 60.742 61.300 0.108 0.000 1.137 245 I CB 2.088 40.173 38.000 0.142 0.000 1.310 245 I HN 0.772 nan 8.210 nan 0.000 0.445 246 S N 5.960 121.756 115.700 0.161 0.000 2.618 246 S HA 0.682 5.152 4.470 -0.000 0.000 0.277 246 S C -0.843 173.843 174.600 0.144 0.000 1.138 246 S CA -0.808 57.494 58.200 0.170 0.000 0.844 246 S CB 2.219 65.491 63.200 0.121 0.000 1.127 246 S HN 0.523 nan 8.310 nan 0.000 0.474 247 L N 1.187 122.459 121.223 0.082 0.000 2.960 247 L HA 0.397 4.736 4.340 -0.000 0.000 0.274 247 L C -2.601 174.246 176.870 -0.038 0.000 1.327 247 L CA -1.637 53.183 54.840 -0.034 0.000 0.860 247 L CB 1.062 42.990 42.059 -0.219 0.000 1.239 247 L HN 0.456 nan 8.230 nan 0.000 0.551 248 P HA 0.073 nan 4.420 nan 0.000 0.271 248 P C -0.665 176.458 177.300 -0.294 0.000 1.216 248 P CA -0.241 62.721 63.100 -0.230 0.000 0.771 248 P CB 1.777 33.298 31.700 -0.298 0.000 0.864 249 L N 5.037 126.035 121.223 -0.375 0.000 2.276 249 L HA 0.448 4.788 4.340 -0.000 0.000 0.286 249 L C -1.079 175.535 176.870 -0.427 0.000 1.024 249 L CA -0.530 54.138 54.840 -0.288 0.000 0.826 249 L CB -0.115 41.800 42.059 -0.240 0.000 1.211 249 L HN 0.108 nan 8.230 nan 0.000 0.422 250 F N 6.137 126.035 119.950 -0.086 0.000 2.350 250 F HA 0.350 4.877 4.527 -0.000 0.000 0.365 250 F C -0.159 175.598 175.800 -0.072 0.000 1.122 250 F CA -0.752 57.195 58.000 -0.089 0.000 1.139 250 F CB 0.666 39.657 39.000 -0.016 0.000 1.220 250 F HN 0.137 nan 8.300 nan 0.000 0.499 251 L N 4.663 125.854 121.223 -0.054 0.000 2.313 251 L HA 0.210 4.550 4.340 -0.000 0.000 0.282 251 L C -0.188 176.610 176.870 -0.120 0.000 1.092 251 L CA -0.030 54.767 54.840 -0.073 0.000 0.831 251 L CB -0.205 41.762 42.059 -0.154 0.000 1.159 251 L HN 0.565 nan 8.230 nan 0.000 0.442 252 H N 4.041 123.110 119.070 -0.001 0.000 2.469 252 H HA 0.434 4.990 4.556 -0.000 0.000 0.342 252 H C -1.994 173.293 175.328 -0.068 0.000 1.115 252 H CA -1.304 54.744 56.048 0.001 0.000 1.204 252 H CB 1.641 31.440 29.762 0.062 0.000 1.492 252 H HN 0.423 nan 8.280 nan 0.000 0.499 253 P HA 0.018 nan 4.420 nan 0.000 0.274 253 P C -0.342 176.932 177.300 -0.044 0.000 1.246 253 P CA -0.310 62.730 63.100 -0.099 0.000 0.795 253 P CB 0.961 32.630 31.700 -0.053 0.000 1.006 254 H N 0.725 119.854 119.070 0.099 0.000 2.871 254 H HA 0.026 4.582 4.556 -0.000 0.000 0.355 254 H C -1.420 173.967 175.328 0.098 0.000 1.092 254 H CA -0.999 55.111 56.048 0.103 0.000 1.420 254 H CB -0.563 29.246 29.762 0.078 0.000 1.400 254 H HN 0.307 nan 8.280 nan 0.000 0.604 255 P HA -0.139 nan 4.420 nan 0.000 0.219 255 P C 1.313 178.698 177.300 0.143 0.000 1.146 255 P CA 1.667 64.863 63.100 0.161 0.000 0.808 255 P CB 0.184 31.965 31.700 0.135 0.000 0.779 256 S N -2.161 113.624 115.700 0.141 0.000 2.603 256 S HA 0.047 4.517 4.470 -0.000 0.000 0.220 256 S C 0.753 175.423 174.600 0.115 0.000 0.967 256 S CA -0.230 58.035 58.200 0.108 0.000 0.920 256 S CB -1.110 62.133 63.200 0.071 0.000 0.773 256 S HN -0.153 nan 8.310 nan 0.000 0.529 257 V N 3.071 123.068 119.914 0.140 0.000 2.540 257 V HA 0.082 4.202 4.120 -0.000 0.000 0.297 257 V C 0.420 176.579 176.094 0.108 0.000 1.024 257 V CA -0.238 62.134 62.300 0.120 0.000 1.105 257 V CB 0.700 32.586 31.823 0.105 0.000 0.938 257 V HN 0.360 nan 8.190 nan 0.000 0.482 258 V N 7.624 127.599 119.914 0.101 0.000 2.446 258 V HA 0.072 4.192 4.120 -0.000 0.000 0.276 258 V C 1.075 177.235 176.094 0.111 0.000 1.030 258 V CA 0.203 62.566 62.300 0.106 0.000 1.033 258 V CB 0.754 32.632 31.823 0.091 0.000 0.993 258 V HN 0.737 nan 8.190 nan 0.000 0.477 259 L N 3.896 125.195 121.223 0.125 0.000 2.249 259 L HA 0.162 4.502 4.340 -0.000 0.000 0.207 259 L C 0.986 177.942 176.870 0.143 0.000 1.090 259 L CA 0.811 55.720 54.840 0.115 0.000 0.802 259 L CB 0.177 42.280 42.059 0.073 0.000 0.947 259 L HN 0.891 nan 8.230 nan 0.000 0.453 260 S N -2.959 112.831 115.700 0.150 0.000 2.656 260 S HA 0.153 4.623 4.470 -0.000 0.000 0.265 260 S C 0.206 174.862 174.600 0.094 0.000 1.132 260 S CA -0.825 57.453 58.200 0.130 0.000 0.819 260 S CB 0.975 64.273 63.200 0.164 0.000 1.119 260 S HN 0.062 nan 8.310 nan 0.000 0.476 261 E N 0.403 120.638 120.200 0.059 0.000 2.209 261 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 261 E C 1.839 178.427 176.600 -0.020 0.000 0.993 261 E CA 1.195 57.607 56.400 0.021 0.000 0.819 261 E CB -0.179 29.527 29.700 0.010 0.000 0.745 261 E HN 0.426 nan 8.360 nan 0.000 0.477 262 R N -0.977 119.497 120.500 -0.044 0.000 2.156 262 R HA 0.097 4.437 4.340 -0.000 0.000 0.207 262 R C -0.073 175.977 176.300 -0.418 0.000 1.040 262 R CA 0.510 56.440 56.100 -0.282 0.000 1.013 262 R CB 0.489 30.540 30.300 -0.416 0.000 0.931 262 R HN 0.070 nan 8.270 nan 0.000 0.465 263 Y N -0.534 119.832 120.300 0.111 0.000 2.504 263 Y HA 0.186 4.736 4.550 -0.000 0.000 0.344 263 Y C 0.283 176.252 175.900 0.115 0.000 1.023 263 Y CA -1.276 56.908 58.100 0.141 0.000 1.020 263 Y CB 1.761 40.368 38.460 0.246 0.000 1.282 263 Y HN -0.110 nan 8.280 nan 0.000 0.454 264 T N -1.843 112.883 114.554 0.287 0.000 2.881 264 T HA 0.587 4.937 4.350 -0.000 0.000 0.278 264 T C 1.256 176.094 174.700 0.229 0.000 0.982 264 T CA -0.119 62.107 62.100 0.209 0.000 0.989 264 T CB 1.491 70.453 68.868 0.156 0.000 1.058 264 T HN 0.791 nan 8.240 nan 0.000 0.529 265 A N 0.342 123.259 122.820 0.162 0.000 1.908 265 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 265 A C 1.999 179.698 177.584 0.192 0.000 1.181 265 A CA 2.155 54.283 52.037 0.151 0.000 0.627 265 A CB -1.339 17.731 19.000 0.117 0.000 0.818 265 A HN 1.004 nan 8.150 nan 0.000 0.445 266 D N -0.157 120.344 120.400 0.168 0.000 2.078 266 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 266 D C 2.367 178.762 176.300 0.160 0.000 0.990 266 D CA 2.229 56.316 54.000 0.145 0.000 0.827 266 D CB -0.099 40.771 40.800 0.117 0.000 0.975 266 D HN 0.481 nan 8.370 nan 0.000 0.451 267 S N -1.412 114.405 115.700 0.195 0.000 2.447 267 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 267 S C 2.117 176.885 174.600 0.281 0.000 1.006 267 S CA 0.527 58.861 58.200 0.224 0.000 0.957 267 S CB -0.762 62.584 63.200 0.244 0.000 0.773 267 S HN 0.458 nan 8.310 nan 0.000 0.507 268 Y N 1.529 121.906 120.300 0.128 0.000 2.184 268 Y HA 0.224 4.774 4.550 -0.000 0.000 0.290 268 Y C 1.233 177.093 175.900 -0.067 0.000 1.129 268 Y CA 0.570 58.594 58.100 -0.126 0.000 1.144 268 Y CB -0.465 37.858 38.460 -0.228 0.000 0.995 268 Y HN 0.358 nan 8.280 nan 0.000 0.513 272 R N 1.321 121.702 120.500 -0.198 0.000 2.083 272 R HA 0.061 4.401 4.340 -0.000 0.000 0.237 272 R C 1.982 178.233 176.300 -0.082 0.000 1.137 272 R CA 2.183 58.182 56.100 -0.168 0.000 0.951 272 R CB -0.771 29.428 30.300 -0.167 0.000 0.851 272 R HN 0.368 nan 8.270 nan 0.000 0.434 273 L N 0.246 121.436 121.223 -0.054 0.000 2.083 273 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 273 L C 2.461 179.319 176.870 -0.021 0.000 1.083 273 L CA 1.239 56.061 54.840 -0.029 0.000 0.752 273 L CB -0.527 41.523 42.059 -0.014 0.000 0.899 273 L HN 0.154 nan 8.230 nan 0.000 0.433 274 R N 0.506 120.994 120.500 -0.019 0.000 2.092 274 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 274 R C 1.981 178.272 176.300 -0.015 0.000 1.119 274 R CA 1.075 57.169 56.100 -0.010 0.000 0.970 274 R CB -0.559 29.740 30.300 -0.001 0.000 0.864 274 R HN 0.503 nan 8.270 nan 0.000 0.440 275 E N 0.722 120.905 120.200 -0.028 0.000 2.110 275 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 275 E C 1.854 178.441 176.600 -0.021 0.000 0.988 275 E CA 0.794 57.178 56.400 -0.027 0.000 0.804 275 E CB -0.037 29.636 29.700 -0.045 0.000 0.745 275 E HN 0.242 nan 8.360 nan 0.000 0.458 276 L N -0.854 120.354 121.223 -0.025 0.000 2.492 276 L HA 0.131 4.470 4.340 -0.000 0.000 0.223 276 L C 1.361 178.223 176.870 -0.013 0.000 1.132 276 L CA 0.399 55.228 54.840 -0.019 0.000 0.850 276 L CB 0.059 42.103 42.059 -0.024 0.000 0.966 276 L HN 0.273 nan 8.230 nan 0.000 0.454 277 G N 0.347 109.141 108.800 -0.010 0.000 2.137 277 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.237 277 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.237 277 G C 0.139 175.037 174.900 -0.002 0.000 1.002 277 G CA -0.069 45.028 45.100 -0.004 0.000 0.702 277 G HN 0.083 nan 8.290 nan 0.000 0.515 278 V N 2.082 121.993 119.914 -0.004 0.000 2.479 278 V HA 0.356 4.475 4.120 -0.000 0.000 0.281 278 V C 1.584 177.681 176.094 0.005 0.000 1.031 278 V CA -0.206 62.093 62.300 -0.001 0.000 1.038 278 V CB 0.904 32.724 31.823 -0.005 0.000 0.981 278 V HN 0.384 nan 8.190 nan 0.000 0.478 279 L N 0.000 121.228 121.223 0.009 0.000 2.949 279 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 279 L CA 0.000 54.847 54.840 0.012 0.000 0.813 279 L CB 0.000 42.067 42.059 0.014 0.000 0.961 279 L HN 0.000 nan 8.230 nan 0.000 0.502