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 1sb9_1_A DATA FIRST_RESID 2 DATA SEQUENCE MSRYEELRKE LPAQPKVWLI TGVAGFIGSN LLETLLKLDQ KVVGLDNFAT DATA SEQUENCE GHQRNLDEVR SLVSEKQWSN FKFIQGDIRN LDDCNNACAG VDYVLHQAAL DATA SEQUENCE GSVPRSINDP ITSNATNIDG FLNMLIAARD AKVQSFTYAA SSSTYGDHPG DATA SEQUENCE LPKVEDTIGK PLSPYAVTKY VNELYADVFS RCYGFSTIGL RYFNVFGRRQ DATA SEQUENCE DPNGAYAAVI PKWTSSMIQG DDVYINGDGE TSRDFCYIEN TVQANLLAAT DATA SEQUENCE AGLDARNQVY NIAVGGRTSL NQLFFALRDG LAENGVSYHR EPVYRDFREG DATA SEQUENCE DVRHSLADIS KAAKLLGYAP KYDVSAGVAL AMPWYIMFLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.302 176.300 0.003 0.000 1.140 2 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 2 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 3 S N 1.602 117.309 115.700 0.011 0.000 2.655 3 S HA 0.450 4.919 4.470 -0.000 0.000 0.265 3 S C 0.811 175.439 174.600 0.045 0.000 1.240 3 S CA -0.603 57.614 58.200 0.029 0.000 0.986 3 S CB 1.574 64.800 63.200 0.045 0.000 0.985 3 S HN 0.926 nan 8.310 nan 0.000 0.562 4 R N -0.793 119.746 120.500 0.065 0.000 2.148 4 R HA -0.110 4.230 4.340 -0.000 0.000 0.227 4 R C 1.891 178.263 176.300 0.119 0.000 1.103 4 R CA 1.085 57.230 56.100 0.074 0.000 0.983 4 R CB -0.507 29.836 30.300 0.071 0.000 0.874 4 R HN 0.834 nan 8.270 nan 0.000 0.451 5 Y N 1.669 121.975 120.300 0.009 0.000 2.220 5 Y HA -0.076 4.474 4.550 -0.000 0.000 0.291 5 Y C 1.608 177.516 175.900 0.013 0.000 1.129 5 Y CA 1.603 59.713 58.100 0.017 0.000 1.161 5 Y CB -0.054 38.418 38.460 0.020 0.000 0.997 5 Y HN 0.118 nan 8.280 nan 0.000 0.522 6 E N 0.219 120.368 120.200 -0.086 0.000 2.058 6 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 6 E C 2.022 178.533 176.600 -0.148 0.000 0.997 6 E CA 1.642 57.939 56.400 -0.171 0.000 0.801 6 E CB -0.264 29.401 29.700 -0.058 0.000 0.746 6 E HN 0.782 nan 8.360 nan 0.000 0.450 7 E N 1.047 121.205 120.200 -0.070 0.000 2.150 7 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 7 E C 2.183 178.752 176.600 -0.052 0.000 0.985 7 E CA 0.761 57.133 56.400 -0.045 0.000 0.814 7 E CB -0.252 29.441 29.700 -0.011 0.000 0.752 7 E HN 0.134 nan 8.360 nan 0.000 0.466 8 L N 1.429 122.616 121.223 -0.060 0.000 2.141 8 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 8 L C 2.305 179.116 176.870 -0.098 0.000 1.094 8 L CA 1.466 56.289 54.840 -0.029 0.000 0.763 8 L CB -0.193 41.897 42.059 0.051 0.000 0.908 8 L HN -0.020 nan 8.230 nan 0.000 0.437 9 R N -0.287 120.054 120.500 -0.265 0.000 2.096 9 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 9 R C 2.221 178.444 176.300 -0.129 0.000 1.127 9 R CA 1.319 57.252 56.100 -0.279 0.000 0.968 9 R CB -0.433 29.626 30.300 -0.402 0.000 0.861 9 R HN 0.251 nan 8.270 nan 0.000 0.440 10 K N 1.140 121.482 120.400 -0.097 0.000 2.167 10 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 10 K C 1.802 178.392 176.600 -0.017 0.000 1.052 10 K CA 1.163 57.420 56.287 -0.049 0.000 0.956 10 K CB 0.182 32.657 32.500 -0.042 0.000 0.735 10 K HN 0.206 nan 8.250 nan 0.000 0.451 11 E N -0.175 120.022 120.200 -0.005 0.000 2.046 11 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 11 E C 1.738 178.370 176.600 0.053 0.000 0.982 11 E CA 0.755 57.170 56.400 0.026 0.000 0.800 11 E CB -0.104 29.618 29.700 0.037 0.000 0.756 11 E HN 0.024 nan 8.360 nan 0.000 0.449 12 L N 1.026 122.292 121.223 0.071 0.000 1.997 12 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 12 L C -0.773 176.155 176.870 0.097 0.000 1.074 12 L CA 2.128 57.042 54.840 0.125 0.000 0.763 12 L CB -1.539 40.607 42.059 0.145 0.000 0.890 12 L HN 0.090 nan 8.230 nan 0.000 0.434 13 P HA -0.132 nan 4.420 nan 0.000 0.221 13 P C 1.304 178.629 177.300 0.043 0.000 1.145 13 P CA 1.658 64.782 63.100 0.040 0.000 0.795 13 P CB -0.030 31.679 31.700 0.015 0.000 0.775 14 A N -0.955 121.891 122.820 0.043 0.000 1.935 14 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 14 A C 1.598 179.210 177.584 0.047 0.000 1.178 14 A CA 0.885 52.944 52.037 0.038 0.000 0.640 14 A CB -0.624 18.395 19.000 0.031 0.000 0.825 14 A HN 0.171 nan 8.150 nan 0.000 0.447 15 Q N 0.520 120.359 119.800 0.065 0.000 2.849 15 Q HA 0.290 4.629 4.340 -0.000 0.000 0.289 15 Q C -2.823 173.236 176.000 0.098 0.000 1.012 15 Q CA -2.292 53.552 55.803 0.068 0.000 0.899 15 Q CB 0.864 29.642 28.738 0.067 0.000 1.235 15 Q HN 0.173 nan 8.270 nan 0.000 0.457 16 P HA 0.001 nan 4.420 nan 0.000 0.265 16 P C -0.764 176.601 177.300 0.109 0.000 1.193 16 P CA 0.282 63.459 63.100 0.128 0.000 0.765 16 P CB 0.658 32.413 31.700 0.091 0.000 0.823 17 K N 1.311 121.820 120.400 0.181 0.000 2.395 17 K HA 0.547 4.866 4.320 -0.000 0.000 0.245 17 K C -0.972 175.658 176.600 0.049 0.000 1.017 17 K CA -0.993 55.275 56.287 -0.032 0.000 0.852 17 K CB 1.669 33.968 32.500 -0.335 0.000 1.311 17 K HN 0.036 nan 8.250 nan 0.000 0.452 18 V N 1.810 121.617 119.914 -0.178 0.000 2.370 18 V HA 0.308 4.428 4.120 -0.000 0.000 0.279 18 V C -1.016 175.016 176.094 -0.104 0.000 1.029 18 V CA -0.701 61.584 62.300 -0.025 0.000 0.870 18 V CB 0.391 32.174 31.823 -0.068 0.000 0.984 18 V HN 0.534 nan 8.190 nan 0.000 0.451 19 W N 4.911 126.199 121.300 -0.020 0.000 2.639 19 W HA 0.748 5.408 4.660 -0.000 0.000 0.347 19 W C -0.546 176.003 176.519 0.049 0.000 1.067 19 W CA -0.923 56.446 57.345 0.040 0.000 1.218 19 W CB 1.449 30.961 29.460 0.087 0.000 1.393 19 W HN 0.362 nan 8.180 nan 0.000 0.557 20 L N 3.983 125.374 121.223 0.280 0.000 2.356 20 L HA 0.660 5.000 4.340 -0.000 0.000 0.277 20 L C -1.206 175.775 176.870 0.185 0.000 0.996 20 L CA -1.022 53.932 54.840 0.190 0.000 0.822 20 L CB 0.890 43.022 42.059 0.122 0.000 1.256 20 L HN 0.392 nan 8.230 nan 0.000 0.413 21 I N 4.495 125.164 120.570 0.165 0.000 2.411 21 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 21 I C -0.006 176.172 176.117 0.101 0.000 1.012 21 I CA -0.540 60.831 61.300 0.117 0.000 1.119 21 I CB 1.901 39.951 38.000 0.083 0.000 1.261 21 I HN 0.696 nan 8.210 nan 0.000 0.448 22 T N 1.374 115.972 114.554 0.073 0.000 2.889 22 T HA 0.529 4.879 4.350 -0.000 0.000 0.291 22 T C 1.009 175.702 174.700 -0.011 0.000 0.995 22 T CA 0.117 62.250 62.100 0.054 0.000 1.092 22 T CB 1.579 70.516 68.868 0.116 0.000 0.954 22 T HN 1.040 nan 8.240 nan 0.000 0.506 23 G N 1.308 110.107 108.800 -0.002 0.000 2.160 23 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 23 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 23 G C 0.683 175.579 174.900 -0.006 0.000 1.022 23 G CA 0.110 45.196 45.100 -0.023 0.000 0.741 23 G HN 1.185 nan 8.290 nan 0.000 0.508 24 V N -0.408 119.534 119.914 0.046 0.000 2.867 24 V HA 0.172 4.292 4.120 -0.000 0.000 0.260 24 V C 2.541 178.647 176.094 0.019 0.000 1.099 24 V CA 2.842 65.174 62.300 0.052 0.000 1.122 24 V CB -0.183 31.748 31.823 0.181 0.000 0.708 24 V HN 1.283 nan 8.190 nan 0.000 0.490 25 A N -0.832 121.990 122.820 0.003 0.000 2.275 25 A HA 0.521 4.841 4.320 -0.000 0.000 0.212 25 A C 1.285 178.897 177.584 0.046 0.000 1.201 25 A CA 0.585 52.624 52.037 0.003 0.000 0.843 25 A CB -0.481 18.456 19.000 -0.104 0.000 0.873 25 A HN 0.605 nan 8.150 nan 0.000 0.492 26 G N -1.718 107.095 108.800 0.022 0.000 2.510 26 G HA2 0.365 4.324 3.960 -0.000 0.000 0.280 26 G HA3 0.365 4.324 3.960 -0.000 0.000 0.280 26 G C 0.648 175.603 174.900 0.092 0.000 1.386 26 G CA -0.023 45.114 45.100 0.062 0.000 1.047 26 G HN 0.164 nan 8.290 nan 0.000 0.527 27 F N 0.076 119.999 119.950 -0.045 0.000 2.000 27 F HA -0.049 4.478 4.527 -0.000 0.000 0.295 27 F C 2.495 178.206 175.800 -0.148 0.000 1.159 27 F CA 1.526 59.460 58.000 -0.109 0.000 1.171 27 F CB -0.728 38.216 39.000 -0.093 0.000 0.971 27 F HN 0.212 nan 8.300 nan 0.000 0.479 28 I N 0.694 120.815 120.570 -0.749 0.000 2.264 28 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 28 I C 2.730 178.602 176.117 -0.408 0.000 1.111 28 I CA 1.458 62.267 61.300 -0.818 0.000 1.382 28 I CB -1.462 36.178 38.000 -0.599 0.000 1.060 28 I HN 0.416 nan 8.210 nan 0.000 0.418 29 G N 0.797 109.462 108.800 -0.225 0.000 2.421 29 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 29 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 29 G C 1.804 176.617 174.900 -0.145 0.000 1.171 29 G CA 1.098 46.114 45.100 -0.139 0.000 0.775 29 G HN 0.516 nan 8.290 nan 0.000 0.543 30 S N 0.665 116.290 115.700 -0.125 0.000 2.423 30 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 30 S C 2.038 176.540 174.600 -0.162 0.000 1.014 30 S CA 1.192 59.324 58.200 -0.114 0.000 0.965 30 S CB -0.346 62.826 63.200 -0.046 0.000 0.785 30 S HN 0.354 nan 8.310 nan 0.000 0.495 31 N N 1.724 120.289 118.700 -0.226 0.000 2.171 31 N HA 0.107 4.847 4.740 -0.000 0.000 0.184 31 N C 1.743 177.105 175.510 -0.247 0.000 1.021 31 N CA 1.188 54.081 53.050 -0.261 0.000 0.854 31 N CB -0.401 37.856 38.487 -0.383 0.000 0.994 31 N HN 0.410 nan 8.380 nan 0.000 0.426 32 L N 0.661 121.733 121.223 -0.252 0.000 2.083 32 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 32 L C 2.369 179.106 176.870 -0.223 0.000 1.083 32 L CA 0.553 55.257 54.840 -0.226 0.000 0.752 32 L CB -0.349 41.600 42.059 -0.183 0.000 0.899 32 L HN 0.136 nan 8.230 nan 0.000 0.433 33 L N 0.084 121.179 121.223 -0.212 0.000 1.994 33 L HA -0.241 4.098 4.340 -0.000 0.000 0.208 33 L C 2.461 179.201 176.870 -0.216 0.000 1.071 33 L CA 1.869 56.559 54.840 -0.251 0.000 0.745 33 L CB -0.601 41.265 42.059 -0.322 0.000 0.892 33 L HN 0.257 nan 8.230 nan 0.000 0.431 34 E N -1.271 118.830 120.200 -0.165 0.000 2.070 34 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 34 E C 1.883 178.413 176.600 -0.117 0.000 1.004 34 E CA 2.061 58.395 56.400 -0.110 0.000 0.805 34 E CB -0.099 29.544 29.700 -0.096 0.000 0.744 34 E HN 0.613 nan 8.360 nan 0.000 0.451 35 T N 1.308 115.773 114.554 -0.148 0.000 2.708 35 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 35 T C 1.935 176.526 174.700 -0.181 0.000 1.037 35 T CA 1.119 63.136 62.100 -0.139 0.000 1.146 35 T CB -0.197 68.589 68.868 -0.136 0.000 0.865 35 T HN 0.139 nan 8.240 nan 0.000 0.435 36 L N 0.457 121.517 121.223 -0.272 0.000 2.046 36 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 36 L C 2.513 179.246 176.870 -0.227 0.000 1.077 36 L CA 1.123 55.739 54.840 -0.374 0.000 0.747 36 L CB -0.603 41.126 42.059 -0.550 0.000 0.896 36 L HN 0.250 nan 8.230 nan 0.000 0.432 37 L N -0.392 120.733 121.223 -0.164 0.000 2.131 37 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 37 L C 2.453 179.298 176.870 -0.043 0.000 1.092 37 L CA 1.314 56.106 54.840 -0.081 0.000 0.759 37 L CB -0.447 41.583 42.059 -0.049 0.000 0.903 37 L HN 0.246 nan 8.230 nan 0.000 0.435 38 K N 0.058 120.425 120.400 -0.056 0.000 2.365 38 K HA -0.011 4.308 4.320 -0.000 0.000 0.199 38 K C 1.523 178.099 176.600 -0.040 0.000 1.045 38 K CA 0.650 56.917 56.287 -0.033 0.000 0.962 38 K CB 0.119 32.599 32.500 -0.034 0.000 0.759 38 K HN 0.314 nan 8.250 nan 0.000 0.469 39 L N 0.941 122.123 121.223 -0.068 0.000 2.685 39 L HA 0.042 4.382 4.340 -0.000 0.000 0.233 39 L C -0.529 176.327 176.870 -0.025 0.000 1.173 39 L CA -0.077 54.728 54.840 -0.058 0.000 0.961 39 L CB -0.017 41.985 42.059 -0.096 0.000 1.217 39 L HN 0.174 nan 8.230 nan 0.000 0.478 40 D N 0.071 120.461 120.400 -0.017 0.000 2.837 40 D HA -0.162 4.477 4.640 -0.000 0.000 0.230 40 D C 0.376 176.694 176.300 0.031 0.000 1.152 40 D CA 0.852 54.859 54.000 0.012 0.000 0.736 40 D CB -0.460 40.354 40.800 0.023 0.000 1.084 40 D HN 0.341 nan 8.370 nan 0.000 0.429 41 Q N -0.023 119.781 119.800 0.006 0.000 2.256 41 Q HA 0.401 4.741 4.340 -0.000 0.000 0.232 41 Q C 0.763 176.811 176.000 0.079 0.000 0.965 41 Q CA -0.110 55.736 55.803 0.072 0.000 0.908 41 Q CB 1.219 29.929 28.738 -0.045 0.000 1.209 41 Q HN 0.156 nan 8.270 nan 0.000 0.489 42 K N 0.581 121.081 120.400 0.166 0.000 2.183 42 K HA 0.542 4.862 4.320 -0.000 0.000 0.274 42 K C -0.824 175.894 176.600 0.197 0.000 1.009 42 K CA -0.458 55.910 56.287 0.134 0.000 0.888 42 K CB 1.331 33.893 32.500 0.102 0.000 1.078 42 K HN 0.211 nan 8.250 nan 0.000 0.459 43 V N 3.005 123.020 119.914 0.169 0.000 2.656 43 V HA 0.346 4.466 4.120 -0.000 0.000 0.307 43 V C -0.541 175.722 176.094 0.283 0.000 1.051 43 V CA -1.015 61.424 62.300 0.231 0.000 0.893 43 V CB 2.048 33.961 31.823 0.149 0.000 0.999 43 V HN 0.442 nan 8.190 nan 0.000 0.426 44 V N 2.732 122.785 119.914 0.231 0.000 2.513 44 V HA 0.886 5.006 4.120 -0.000 0.000 0.299 44 V C 0.551 176.789 176.094 0.240 0.000 1.035 44 V CA -0.213 62.174 62.300 0.146 0.000 0.889 44 V CB 1.851 33.711 31.823 0.061 0.000 0.988 44 V HN 1.018 nan 8.190 nan 0.000 0.440 45 G N 3.408 112.363 108.800 0.260 0.000 2.542 45 G HA2 0.714 4.674 3.960 -0.000 0.000 0.311 45 G HA3 0.714 4.674 3.960 -0.000 0.000 0.311 45 G C -1.646 173.322 174.900 0.112 0.000 1.298 45 G CA -0.553 44.760 45.100 0.354 0.000 0.973 45 G HN 0.653 nan 8.290 nan 0.000 0.487 46 L N 1.864 123.139 121.223 0.086 0.000 2.381 46 L HA 0.692 5.032 4.340 -0.000 0.000 0.274 46 L C -1.701 175.170 176.870 0.003 0.000 0.988 46 L CA -0.742 54.066 54.840 -0.053 0.000 0.824 46 L CB 2.131 44.176 42.059 -0.023 0.000 1.263 46 L HN 0.516 nan 8.230 nan 0.000 0.410 47 D N 2.308 122.661 120.400 -0.079 0.000 2.685 47 D HA 0.142 4.782 4.640 -0.000 0.000 0.236 47 D C -0.770 175.423 176.300 -0.178 0.000 1.233 47 D CA -0.249 53.694 54.000 -0.095 0.000 0.760 47 D CB 1.823 42.564 40.800 -0.099 0.000 1.410 47 D HN 0.653 nan 8.370 nan 0.000 0.439 48 N N 1.682 120.305 118.700 -0.129 0.000 2.184 48 N HA 0.066 4.806 4.740 -0.000 0.000 0.206 48 N C 0.425 176.025 175.510 0.149 0.000 1.151 48 N CA -0.130 52.927 53.050 0.011 0.000 0.878 48 N CB -0.256 38.262 38.487 0.051 0.000 1.014 48 N HN 0.430 nan 8.380 nan 0.000 0.512 49 F N -0.773 119.248 119.950 0.118 0.000 3.034 49 F HA -0.304 4.223 4.527 -0.000 0.000 0.286 49 F C 1.733 177.547 175.800 0.024 0.000 0.804 49 F CA 0.211 58.250 58.000 0.066 0.000 1.161 49 F CB -1.880 37.177 39.000 0.096 0.000 1.317 49 F HN 0.283 nan 8.300 nan 0.000 0.453 50 A N -0.004 122.899 122.820 0.139 0.000 1.883 50 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 50 A C 2.146 179.777 177.584 0.078 0.000 1.186 50 A CA 2.875 54.977 52.037 0.107 0.000 0.624 50 A CB -0.600 18.448 19.000 0.081 0.000 0.822 50 A HN 0.800 nan 8.150 nan 0.000 0.444 51 T N -4.987 109.584 114.554 0.029 0.000 3.041 51 T HA 0.447 4.797 4.350 -0.000 0.000 0.276 51 T C 0.857 175.437 174.700 -0.200 0.000 0.948 51 T CA 0.630 62.717 62.100 -0.022 0.000 0.885 51 T CB -0.095 68.800 68.868 0.045 0.000 1.175 51 T HN 0.582 nan 8.240 nan 0.000 0.529 52 G N 0.502 109.215 108.800 -0.145 0.000 2.557 52 G HA2 0.584 4.544 3.960 -0.000 0.000 0.292 52 G HA3 0.584 4.544 3.960 -0.000 0.000 0.292 52 G C -1.064 173.680 174.900 -0.259 0.000 1.237 52 G CA -0.520 44.487 45.100 -0.155 0.000 0.978 52 G HN 0.491 nan 8.290 nan 0.000 0.498 53 H N -0.922 118.361 119.070 0.354 0.000 2.851 53 H HA 0.213 4.768 4.556 -0.000 0.000 0.372 53 H C 0.507 176.052 175.328 0.362 0.000 1.158 53 H CA -0.557 55.694 56.048 0.339 0.000 1.159 53 H CB 2.423 32.311 29.762 0.211 0.000 1.757 53 H HN 0.521 nan 8.280 nan 0.000 0.546 54 Q N 2.347 122.327 119.800 0.300 0.000 2.224 54 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 54 Q C 1.976 178.073 176.000 0.161 0.000 0.970 54 Q CA 1.687 57.594 55.803 0.173 0.000 0.865 54 Q CB 0.080 28.756 28.738 -0.103 0.000 0.922 54 Q HN 0.697 nan 8.270 nan 0.000 0.445 55 R N -0.657 119.949 120.500 0.176 0.000 2.120 55 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 55 R C 1.603 177.993 176.300 0.149 0.000 1.123 55 R CA 1.503 57.686 56.100 0.139 0.000 0.975 55 R CB -0.582 29.806 30.300 0.147 0.000 0.866 55 R HN 0.162 nan 8.270 nan 0.000 0.446 56 N N 1.173 119.993 118.700 0.199 0.000 2.166 56 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 56 N C 1.876 177.449 175.510 0.105 0.000 1.019 56 N CA 1.310 54.452 53.050 0.153 0.000 0.856 56 N CB -0.135 38.452 38.487 0.166 0.000 0.993 56 N HN 0.290 nan 8.380 nan 0.000 0.426 57 L N 0.840 122.140 121.223 0.127 0.000 2.056 57 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 57 L C 1.664 178.559 176.870 0.041 0.000 1.078 57 L CA 0.946 55.877 54.840 0.151 0.000 0.749 57 L CB -0.359 41.815 42.059 0.191 0.000 0.901 57 L HN 0.001 nan 8.230 nan 0.000 0.433 58 D N -0.019 120.382 120.400 0.002 0.000 2.117 58 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 58 D C 2.000 178.221 176.300 -0.132 0.000 0.987 58 D CA 1.182 55.116 54.000 -0.109 0.000 0.829 58 D CB -0.007 40.766 40.800 -0.046 0.000 0.961 58 D HN 0.389 nan 8.370 nan 0.000 0.460 59 E N 0.595 120.777 120.200 -0.029 0.000 2.077 59 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 59 E C 2.088 178.662 176.600 -0.043 0.000 0.989 59 E CA 0.748 57.148 56.400 -0.001 0.000 0.800 59 E CB 0.175 29.934 29.700 0.098 0.000 0.746 59 E HN -0.015 nan 8.360 nan 0.000 0.452 60 V N 1.127 121.017 119.914 -0.040 0.000 2.343 60 V HA -0.264 3.855 4.120 -0.000 0.000 0.247 60 V C 2.596 178.624 176.094 -0.111 0.000 1.051 60 V CA 2.189 64.478 62.300 -0.018 0.000 1.036 60 V CB -0.627 31.241 31.823 0.076 0.000 0.654 60 V HN 0.290 nan 8.190 nan 0.000 0.451 61 R N 0.848 121.070 120.500 -0.464 0.000 2.096 61 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 61 R C 2.458 178.528 176.300 -0.384 0.000 1.127 61 R CA 1.834 57.422 56.100 -0.854 0.000 0.968 61 R CB -0.325 29.045 30.300 -1.550 0.000 0.861 61 R HN 0.673 nan 8.270 nan 0.000 0.440 62 S N -0.443 115.105 115.700 -0.254 0.000 2.481 62 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 62 S C 1.733 176.289 174.600 -0.074 0.000 0.996 62 S CA 0.582 58.697 58.200 -0.142 0.000 0.942 62 S CB -0.014 63.125 63.200 -0.101 0.000 0.768 62 S HN 0.364 nan 8.310 nan 0.000 0.520 63 L N 1.363 122.552 121.223 -0.056 0.000 2.513 63 L HA 0.328 4.668 4.340 -0.000 0.000 0.222 63 L C 0.675 177.547 176.870 0.005 0.000 1.096 63 L CA -0.140 54.692 54.840 -0.014 0.000 0.857 63 L CB 0.424 42.483 42.059 -0.000 0.000 1.026 63 L HN 0.343 nan 8.230 nan 0.000 0.469 64 V N -3.578 116.348 119.914 0.021 0.000 2.975 64 V HA 0.586 4.706 4.120 -0.000 0.000 0.318 64 V C 0.452 176.590 176.094 0.073 0.000 1.077 64 V CA -0.974 61.366 62.300 0.067 0.000 1.000 64 V CB 1.518 33.428 31.823 0.144 0.000 1.066 64 V HN 0.174 nan 8.190 nan 0.000 0.452 65 S N 0.363 116.112 115.700 0.082 0.000 2.584 65 S HA 0.136 4.606 4.470 -0.000 0.000 0.270 65 S C 0.964 175.643 174.600 0.132 0.000 1.346 65 S CA 0.705 58.952 58.200 0.079 0.000 1.018 65 S CB 0.726 63.965 63.200 0.065 0.000 0.899 65 S HN 1.047 nan 8.310 nan 0.000 0.542 66 E N 1.257 121.523 120.200 0.109 0.000 2.118 66 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 66 E C 1.456 178.168 176.600 0.187 0.000 0.992 66 E CA 1.143 57.634 56.400 0.152 0.000 0.804 66 E CB -0.025 29.733 29.700 0.096 0.000 0.741 66 E HN 0.567 nan 8.360 nan 0.000 0.458 67 K N 0.520 120.997 120.400 0.128 0.000 2.002 67 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 67 K C 2.214 178.886 176.600 0.119 0.000 1.048 67 K CA 1.484 57.835 56.287 0.108 0.000 0.930 67 K CB -0.497 32.047 32.500 0.073 0.000 0.714 67 K HN 0.328 nan 8.250 nan 0.000 0.438 68 Q N -0.535 119.339 119.800 0.123 0.000 2.170 68 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 68 Q C 1.879 177.971 176.000 0.154 0.000 0.976 68 Q CA 1.064 56.933 55.803 0.111 0.000 0.858 68 Q CB -0.176 28.618 28.738 0.094 0.000 0.907 68 Q HN 0.467 nan 8.270 nan 0.000 0.433 69 W N 1.275 122.611 121.300 0.060 0.000 2.467 69 W HA -0.102 4.557 4.660 -0.000 0.000 0.275 69 W C 1.661 178.274 176.519 0.157 0.000 1.239 69 W CA 1.653 59.061 57.345 0.104 0.000 1.266 69 W CB 0.088 29.600 29.460 0.086 0.000 1.112 69 W HN 0.197 nan 8.180 nan 0.000 0.576 70 S N -0.148 115.613 115.700 0.102 0.000 2.561 70 S HA -0.089 4.380 4.470 -0.000 0.000 0.225 70 S C 1.045 175.627 174.600 -0.029 0.000 0.977 70 S CA 0.534 58.746 58.200 0.021 0.000 0.926 70 S CB -0.562 62.690 63.200 0.087 0.000 0.769 70 S HN 0.134 nan 8.310 nan 0.000 0.533 71 N N 0.833 119.525 118.700 -0.013 0.000 2.383 71 N HA 0.242 4.982 4.740 -0.000 0.000 0.192 71 N C -0.805 174.718 175.510 0.021 0.000 1.141 71 N CA 0.052 53.105 53.050 0.007 0.000 0.851 71 N CB -0.073 38.432 38.487 0.030 0.000 0.976 71 N HN 0.500 nan 8.380 nan 0.000 0.465 72 F N 1.605 121.376 119.950 -0.299 0.000 2.427 72 F HA 0.395 4.922 4.527 -0.000 0.000 0.346 72 F C -0.056 175.582 175.800 -0.270 0.000 1.120 72 F CA -1.403 56.380 58.000 -0.362 0.000 1.033 72 F CB 0.953 39.515 39.000 -0.731 0.000 1.126 72 F HN -0.315 nan 8.300 nan 0.000 0.462 73 K N 7.107 127.152 120.400 -0.592 0.000 2.358 73 K HA 0.396 4.716 4.320 -0.000 0.000 0.260 73 K C -2.027 174.080 176.600 -0.821 0.000 0.956 73 K CA -0.568 55.369 56.287 -0.583 0.000 0.834 73 K CB 0.995 33.346 32.500 -0.249 0.000 1.102 73 K HN 0.584 nan 8.250 nan 0.000 0.431 74 F N 6.037 125.446 119.950 -0.901 0.000 2.458 74 F HA 0.514 5.041 4.527 -0.000 0.000 0.336 74 F C -1.029 174.636 175.800 -0.226 0.000 1.114 74 F CA -1.043 56.604 58.000 -0.589 0.000 0.987 74 F CB 0.853 39.577 39.000 -0.459 0.000 1.130 74 F HN 0.365 nan 8.300 nan 0.000 0.458 75 I N 5.723 125.625 120.570 -1.113 0.000 2.418 75 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 75 I C -0.635 174.803 176.117 -1.131 0.000 1.008 75 I CA -0.749 60.049 61.300 -0.837 0.000 1.104 75 I CB 1.866 39.619 38.000 -0.413 0.000 1.264 75 I HN 0.532 nan 8.210 nan 0.000 0.438 76 Q N 5.458 124.818 119.800 -0.733 0.000 2.423 76 Q HA 0.514 4.854 4.340 -0.000 0.000 0.235 76 Q C -0.341 175.557 176.000 -0.171 0.000 1.100 76 Q CA -0.259 55.344 55.803 -0.335 0.000 0.908 76 Q CB 0.919 29.712 28.738 0.092 0.000 1.312 76 Q HN 0.923 nan 8.270 nan 0.000 0.497 77 G N 2.035 110.734 108.800 -0.168 0.000 2.727 77 G HA2 0.272 4.232 3.960 -0.000 0.000 0.289 77 G HA3 0.272 4.232 3.960 -0.000 0.000 0.289 77 G C -1.798 173.075 174.900 -0.045 0.000 1.418 77 G CA -0.442 44.605 45.100 -0.088 0.000 0.818 77 G HN 0.495 nan 8.290 nan 0.000 0.486 78 D N -0.034 120.354 120.400 -0.020 0.000 2.502 78 D HA 0.229 4.868 4.640 -0.000 0.000 0.249 78 D C 1.651 177.956 176.300 0.009 0.000 1.092 78 D CA -0.605 53.398 54.000 0.005 0.000 0.839 78 D CB 1.964 42.775 40.800 0.018 0.000 1.264 78 D HN 0.382 nan 8.370 nan 0.000 0.511 79 I N 0.999 121.589 120.570 0.034 0.000 3.083 79 I HA -0.053 4.117 4.170 -0.000 0.000 0.273 79 I C 1.469 177.599 176.117 0.022 0.000 1.297 79 I CA 0.450 61.778 61.300 0.047 0.000 1.452 79 I CB 0.005 38.084 38.000 0.132 0.000 1.078 79 I HN 0.071 nan 8.210 nan 0.000 0.484 80 R N 1.326 121.840 120.500 0.022 0.000 2.299 80 R HA 0.113 4.453 4.340 -0.000 0.000 0.197 80 R C 0.519 176.814 176.300 -0.008 0.000 0.971 80 R CA 0.061 56.167 56.100 0.011 0.000 1.030 80 R CB -0.284 30.030 30.300 0.024 0.000 0.932 80 R HN 0.403 nan 8.270 nan 0.000 0.477 81 N N 1.557 120.250 118.700 -0.012 0.000 2.485 81 N HA -0.011 4.729 4.740 -0.000 0.000 0.243 81 N C 0.737 176.224 175.510 -0.038 0.000 0.987 81 N CA -0.068 52.969 53.050 -0.022 0.000 0.940 81 N CB 1.423 39.899 38.487 -0.018 0.000 1.122 81 N HN 0.000 nan 8.380 nan 0.000 0.509 82 L N 4.156 125.349 121.223 -0.050 0.000 2.127 82 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 82 L C 1.451 178.283 176.870 -0.063 0.000 1.089 82 L CA 1.815 56.614 54.840 -0.068 0.000 0.757 82 L CB -0.226 41.787 42.059 -0.077 0.000 0.899 82 L HN 0.539 nan 8.230 nan 0.000 0.434 83 D N -0.259 120.110 120.400 -0.052 0.000 2.097 83 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 83 D C 1.668 177.937 176.300 -0.052 0.000 0.989 83 D CA 1.636 55.606 54.000 -0.050 0.000 0.827 83 D CB -0.173 40.602 40.800 -0.042 0.000 0.966 83 D HN 0.429 nan 8.370 nan 0.000 0.456 84 D N 0.270 120.640 120.400 -0.049 0.000 2.144 84 D HA -0.107 4.532 4.640 -0.000 0.000 0.199 84 D C 2.290 178.558 176.300 -0.053 0.000 0.984 84 D CA 0.465 54.432 54.000 -0.056 0.000 0.834 84 D CB -0.508 40.261 40.800 -0.053 0.000 0.955 84 D HN 0.245 nan 8.370 nan 0.000 0.465 85 C N 1.107 120.378 119.300 -0.049 0.000 2.462 85 C HA -0.069 4.391 4.460 -0.000 0.000 0.278 85 C C 2.430 177.389 174.990 -0.051 0.000 1.253 85 C CA 0.223 59.214 59.018 -0.046 0.000 1.713 85 C CB -0.997 26.703 27.740 -0.067 0.000 2.049 85 C HN 0.367 nan 8.230 nan 0.000 0.477 86 N N 1.364 120.026 118.700 -0.065 0.000 2.149 86 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 86 N C 1.566 177.043 175.510 -0.054 0.000 1.019 86 N CA 0.988 53.999 53.050 -0.065 0.000 0.857 86 N CB -0.756 37.689 38.487 -0.070 0.000 0.997 86 N HN 0.580 nan 8.380 nan 0.000 0.426 87 N N 1.144 119.811 118.700 -0.055 0.000 2.084 87 N HA -0.051 4.689 4.740 -0.000 0.000 0.190 87 N C 1.452 176.930 175.510 -0.053 0.000 1.030 87 N CA 1.197 54.214 53.050 -0.056 0.000 0.849 87 N CB -0.030 38.418 38.487 -0.065 0.000 1.012 87 N HN 0.192 nan 8.380 nan 0.000 0.423 88 A N -0.207 122.584 122.820 -0.049 0.000 2.066 88 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 88 A C 2.386 179.965 177.584 -0.007 0.000 1.157 88 A CA 0.778 52.794 52.037 -0.034 0.000 0.670 88 A CB -0.466 18.520 19.000 -0.024 0.000 0.804 88 A HN 0.514 nan 8.150 nan 0.000 0.453 89 C N -0.414 118.881 119.300 -0.008 0.000 2.696 89 C HA 0.513 4.973 4.460 -0.000 0.000 0.264 89 C C 1.589 176.573 174.990 -0.010 0.000 1.288 89 C CA -0.650 58.372 59.018 0.006 0.000 1.717 89 C CB -1.647 26.098 27.740 0.008 0.000 1.893 89 C HN 0.649 nan 8.230 nan 0.000 0.577 90 A N 0.797 123.602 122.820 -0.025 0.000 2.553 90 A HA 0.406 4.726 4.320 -0.000 0.000 0.258 90 A C 1.421 178.988 177.584 -0.029 0.000 1.069 90 A CA 1.054 53.073 52.037 -0.031 0.000 0.767 90 A CB -0.717 18.261 19.000 -0.037 0.000 0.997 90 A HN 1.479 nan 8.150 nan 0.000 0.512 91 G N 1.691 110.473 108.800 -0.031 0.000 2.283 91 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.280 91 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.280 91 G C 0.138 175.008 174.900 -0.050 0.000 1.029 91 G CA 0.368 45.445 45.100 -0.039 0.000 0.840 91 G HN 1.271 nan 8.290 nan 0.000 0.505 92 V N 0.005 119.893 119.914 -0.045 0.000 2.539 92 V HA 0.358 4.478 4.120 -0.000 0.000 0.292 92 V C 1.023 177.040 176.094 -0.130 0.000 1.045 92 V CA -0.185 62.075 62.300 -0.066 0.000 0.945 92 V CB 1.698 33.514 31.823 -0.011 0.000 0.993 92 V HN 0.286 nan 8.190 nan 0.000 0.464 93 D N 1.534 121.759 120.400 -0.293 0.000 2.320 93 D HA 0.056 4.696 4.640 -0.000 0.000 0.228 93 D C -0.468 175.571 176.300 -0.436 0.000 0.978 93 D CA 1.519 55.206 54.000 -0.520 0.000 0.905 93 D CB 0.266 40.459 40.800 -1.013 0.000 1.051 93 D HN 0.506 nan 8.370 nan 0.000 0.471 94 Y N 0.363 120.456 120.300 -0.346 0.000 2.376 94 Y HA 0.455 5.005 4.550 -0.000 0.000 0.340 94 Y C -0.036 175.795 175.900 -0.115 0.000 0.965 94 Y CA -1.256 56.647 58.100 -0.328 0.000 1.078 94 Y CB 1.691 39.703 38.460 -0.746 0.000 1.193 94 Y HN -0.371 nan 8.280 nan 0.000 0.452 95 V N 5.043 125.025 119.914 0.113 0.000 2.398 95 V HA 0.411 4.531 4.120 -0.000 0.000 0.286 95 V C -0.263 175.804 176.094 -0.046 0.000 1.026 95 V CA -0.831 61.496 62.300 0.045 0.000 0.868 95 V CB 1.460 33.294 31.823 0.018 0.000 0.982 95 V HN 0.605 nan 8.190 nan 0.000 0.443 96 L N 4.708 125.955 121.223 0.041 0.000 2.337 96 L HA 0.431 4.771 4.340 -0.000 0.000 0.269 96 L C -0.404 176.476 176.870 0.016 0.000 1.018 96 L CA -0.597 54.264 54.840 0.035 0.000 0.876 96 L CB 0.702 42.842 42.059 0.136 0.000 1.236 96 L HN 0.678 nan 8.230 nan 0.000 0.436 97 H N 3.378 122.346 119.070 -0.170 0.000 2.864 97 H HA 0.181 4.736 4.556 -0.000 0.000 0.281 97 H C 0.341 175.700 175.328 0.052 0.000 1.093 97 H CA 0.176 56.188 56.048 -0.061 0.000 1.453 97 H CB 0.855 30.566 29.762 -0.084 0.000 1.462 97 H HN 0.458 nan 8.280 nan 0.000 0.480 98 Q N 3.538 123.162 119.800 -0.293 0.000 2.211 98 Q HA 0.268 4.608 4.340 -0.000 0.000 0.242 98 Q C 0.372 176.214 176.000 -0.262 0.000 0.825 98 Q CA 0.178 55.866 55.803 -0.191 0.000 0.951 98 Q CB 0.600 29.298 28.738 -0.066 0.000 1.130 98 Q HN 0.667 nan 8.270 nan 0.000 0.496 99 A N 1.633 124.202 122.820 -0.418 0.000 2.515 99 A HA 0.518 4.838 4.320 -0.000 0.000 0.263 99 A C 0.177 177.683 177.584 -0.129 0.000 1.096 99 A CA 0.904 52.816 52.037 -0.209 0.000 0.769 99 A CB -0.167 18.780 19.000 -0.089 0.000 1.040 99 A HN 0.283 nan 8.150 nan 0.000 0.505 100 A N 2.225 125.039 122.820 -0.010 0.000 2.483 100 A HA 0.640 4.959 4.320 -0.000 0.000 0.294 100 A C -1.356 176.279 177.584 0.086 0.000 1.077 100 A CA -0.625 51.451 52.037 0.064 0.000 0.633 100 A CB 0.402 19.452 19.000 0.083 0.000 1.318 100 A HN 0.872 nan 8.150 nan 0.000 0.455 101 L N 1.881 123.177 121.223 0.121 0.000 2.356 101 L HA 0.530 4.870 4.340 -0.000 0.000 0.264 101 L C 1.005 177.948 176.870 0.122 0.000 1.029 101 L CA -0.504 54.395 54.840 0.098 0.000 0.897 101 L CB 0.956 43.061 42.059 0.077 0.000 1.256 101 L HN 1.025 nan 8.230 nan 0.000 0.444 102 G N 0.935 109.768 108.800 0.055 0.000 2.583 102 G HA2 0.300 4.259 3.960 -0.000 0.000 0.275 102 G HA3 0.300 4.259 3.960 -0.000 0.000 0.275 102 G C 0.017 174.686 174.900 -0.383 0.000 1.342 102 G CA 0.113 45.117 45.100 -0.159 0.000 1.030 102 G HN 0.610 nan 8.290 nan 0.000 0.520 103 S N -2.823 112.508 115.700 -0.615 0.000 2.862 103 S HA -0.173 4.297 4.470 -0.000 0.000 0.843 103 S C 0.962 175.265 174.600 -0.495 0.000 0.808 103 S CA 0.222 58.142 58.200 -0.466 0.000 1.515 103 S CB -1.073 61.912 63.200 -0.359 0.000 1.082 103 S HN 1.202 nan 8.310 nan 0.000 0.447 104 V N 6.986 126.674 119.914 -0.376 0.000 2.261 104 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 104 V C -0.240 175.786 176.094 -0.113 0.000 1.047 104 V CA 2.139 64.342 62.300 -0.162 0.000 1.015 104 V CB -1.398 30.392 31.823 -0.055 0.000 0.642 104 V HN 0.717 nan 8.190 nan 0.000 0.446 105 P HA -0.200 nan 4.420 nan 0.000 0.216 105 P C 1.784 178.989 177.300 -0.159 0.000 1.153 105 P CA 1.550 64.636 63.100 -0.023 0.000 0.858 105 P CB -0.142 31.640 31.700 0.136 0.000 0.789 106 R N 0.188 120.331 120.500 -0.594 0.000 2.073 106 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 106 R C 2.285 178.426 176.300 -0.266 0.000 1.134 106 R CA 2.304 57.920 56.100 -0.807 0.000 0.952 106 R CB -0.747 28.856 30.300 -1.161 0.000 0.850 106 R HN 0.248 nan 8.270 nan 0.000 0.433 107 S N 0.022 115.625 115.700 -0.161 0.000 2.423 107 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 107 S C 2.066 176.668 174.600 0.003 0.000 1.014 107 S CA 0.901 59.089 58.200 -0.021 0.000 0.965 107 S CB -0.337 62.916 63.200 0.088 0.000 0.785 107 S HN 0.371 nan 8.310 nan 0.000 0.495 108 I N 3.098 123.665 120.570 -0.005 0.000 2.286 108 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 108 I C 2.068 178.203 176.117 0.030 0.000 1.104 108 I CA 1.507 62.820 61.300 0.021 0.000 1.397 108 I CB -0.536 37.481 38.000 0.028 0.000 1.072 108 I HN 0.494 nan 8.210 nan 0.000 0.417 109 N N -0.871 117.850 118.700 0.036 0.000 2.398 109 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 109 N C 0.013 175.555 175.510 0.053 0.000 1.122 109 N CA 0.453 53.538 53.050 0.059 0.000 0.866 109 N CB 0.104 38.650 38.487 0.099 0.000 0.970 109 N HN 0.159 nan 8.380 nan 0.000 0.462 110 D N -0.557 119.864 120.400 0.034 0.000 3.250 110 D HA 0.114 4.753 4.640 -0.000 0.000 0.252 110 D C -2.126 174.190 176.300 0.027 0.000 1.342 110 D CA -1.228 52.794 54.000 0.036 0.000 0.807 110 D CB 0.861 41.688 40.800 0.046 0.000 1.449 110 D HN -0.042 nan 8.370 nan 0.000 0.610 111 P HA -0.073 nan 4.420 nan 0.000 0.218 111 P C 1.893 179.213 177.300 0.034 0.000 1.149 111 P CA 0.427 63.546 63.100 0.032 0.000 0.817 111 P CB 0.839 32.557 31.700 0.030 0.000 0.785 112 I N 0.034 120.625 120.570 0.034 0.000 2.142 112 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 112 I C 2.362 178.502 176.117 0.040 0.000 1.078 112 I CA 1.834 63.155 61.300 0.035 0.000 1.343 112 I CB -1.309 36.711 38.000 0.034 0.000 1.046 112 I HN -0.019 nan 8.210 nan 0.000 0.405 113 T N 0.024 114.603 114.554 0.042 0.000 2.759 113 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 113 T C 2.096 176.826 174.700 0.050 0.000 1.042 113 T CA 1.749 63.877 62.100 0.046 0.000 1.140 113 T CB -0.161 68.737 68.868 0.049 0.000 0.864 113 T HN 0.265 nan 8.240 nan 0.000 0.455 114 S N 1.207 116.935 115.700 0.048 0.000 2.387 114 S HA -0.075 4.395 4.470 -0.000 0.000 0.226 114 S C 2.044 176.680 174.600 0.060 0.000 1.026 114 S CA 0.940 59.177 58.200 0.062 0.000 0.972 114 S CB -0.403 62.841 63.200 0.073 0.000 0.814 114 S HN 0.549 nan 8.310 nan 0.000 0.477 115 N N 1.926 120.655 118.700 0.048 0.000 2.084 115 N HA -0.075 4.665 4.740 -0.000 0.000 0.190 115 N C 1.683 177.226 175.510 0.055 0.000 1.030 115 N CA 1.471 54.547 53.050 0.044 0.000 0.849 115 N CB -0.446 38.064 38.487 0.039 0.000 1.012 115 N HN 0.306 nan 8.380 nan 0.000 0.423 116 A N -0.662 122.190 122.820 0.053 0.000 1.873 116 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 116 A C 2.362 179.985 177.584 0.065 0.000 1.193 116 A CA 2.413 54.482 52.037 0.054 0.000 0.629 116 A CB -1.377 17.652 19.000 0.047 0.000 0.826 116 A HN 0.454 nan 8.150 nan 0.000 0.447 117 T N 0.173 114.771 114.554 0.074 0.000 2.770 117 T HA -0.084 4.266 4.350 -0.000 0.000 0.258 117 T C 1.837 176.612 174.700 0.125 0.000 1.039 117 T CA 1.386 63.542 62.100 0.093 0.000 1.143 117 T CB -0.426 68.496 68.868 0.089 0.000 0.866 117 T HN 0.510 nan 8.240 nan 0.000 0.428 118 N N 0.916 119.679 118.700 0.105 0.000 2.223 118 N HA 0.061 4.800 4.740 -0.000 0.000 0.185 118 N C 1.655 177.230 175.510 0.109 0.000 1.016 118 N CA 0.939 54.045 53.050 0.094 0.000 0.863 118 N CB -0.141 38.359 38.487 0.021 0.000 0.983 118 N HN 0.421 nan 8.380 nan 0.000 0.429 119 I N -0.223 120.413 120.570 0.110 0.000 3.136 119 I HA -0.027 4.143 4.170 -0.000 0.000 0.262 119 I C 1.181 177.388 176.117 0.149 0.000 1.132 119 I CA 0.265 61.658 61.300 0.155 0.000 1.450 119 I CB 0.055 38.130 38.000 0.126 0.000 1.315 119 I HN -0.120 nan 8.210 nan 0.000 0.460 120 D N 1.570 122.024 120.400 0.090 0.000 2.078 120 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 120 D C 2.102 178.407 176.300 0.009 0.000 0.990 120 D CA 1.853 55.873 54.000 0.033 0.000 0.827 120 D CB -0.743 40.074 40.800 0.028 0.000 0.975 120 D HN 0.376 nan 8.370 nan 0.000 0.451 121 G N 0.432 109.267 108.800 0.059 0.000 2.469 121 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 121 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 121 G C 1.494 176.419 174.900 0.042 0.000 1.150 121 G CA 0.597 45.736 45.100 0.065 0.000 0.763 121 G HN 0.229 nan 8.290 nan 0.000 0.561 122 F N 0.931 120.856 119.950 -0.042 0.000 2.102 122 F HA -0.013 4.513 4.527 -0.000 0.000 0.298 122 F C 2.266 177.868 175.800 -0.330 0.000 1.105 122 F CA 1.336 59.237 58.000 -0.165 0.000 1.239 122 F CB -0.394 38.557 39.000 -0.081 0.000 0.991 122 F HN 0.113 nan 8.300 nan 0.000 0.474 123 L N 1.072 122.057 121.223 -0.397 0.000 2.083 123 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 123 L C 2.002 178.532 176.870 -0.567 0.000 1.083 123 L CA 1.797 56.244 54.840 -0.654 0.000 0.752 123 L CB -1.214 40.530 42.059 -0.526 0.000 0.899 123 L HN 0.085 nan 8.230 nan 0.000 0.433 124 N N -0.999 117.487 118.700 -0.356 0.000 2.120 124 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 124 N C 1.750 177.061 175.510 -0.330 0.000 1.024 124 N CA 1.434 54.319 53.050 -0.275 0.000 0.852 124 N CB -0.278 38.115 38.487 -0.156 0.000 1.003 124 N HN 0.271 nan 8.380 nan 0.000 0.424 125 M N 0.104 119.476 119.600 -0.380 0.000 2.159 125 M HA -0.043 4.437 4.480 -0.000 0.000 0.263 125 M C 1.666 177.683 176.300 -0.471 0.000 1.063 125 M CA 0.837 55.945 55.300 -0.319 0.000 1.110 125 M CB -0.899 31.500 32.600 -0.336 0.000 1.374 125 M HN 0.059 nan 8.290 nan 0.000 0.411 126 L N -0.038 120.637 121.223 -0.914 0.000 2.017 126 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 126 L C 2.349 178.687 176.870 -0.886 0.000 1.073 126 L CA 1.348 55.436 54.840 -1.253 0.000 0.745 126 L CB -1.041 39.897 42.059 -1.869 0.000 0.894 126 L HN 0.192 nan 8.230 nan 0.000 0.432 127 I N -0.449 119.768 120.570 -0.589 0.000 2.142 127 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 127 I C 2.635 178.532 176.117 -0.367 0.000 1.078 127 I CA 1.622 62.700 61.300 -0.369 0.000 1.343 127 I CB -1.567 36.278 38.000 -0.257 0.000 1.046 127 I HN 0.227 nan 8.210 nan 0.000 0.405 128 A N 0.851 123.492 122.820 -0.298 0.000 1.902 128 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 128 A C 2.568 180.042 177.584 -0.182 0.000 1.181 128 A CA 2.053 53.969 52.037 -0.202 0.000 0.623 128 A CB -0.774 18.143 19.000 -0.137 0.000 0.818 128 A HN 0.432 nan 8.150 nan 0.000 0.443 129 A N -0.412 122.290 122.820 -0.196 0.000 1.898 129 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 129 A C 2.277 179.732 177.584 -0.216 0.000 1.181 129 A CA 1.654 53.670 52.037 -0.034 0.000 0.620 129 A CB -0.516 18.654 19.000 0.284 0.000 0.819 129 A HN 0.544 nan 8.150 nan 0.000 0.442 130 R N -0.263 119.762 120.500 -0.792 0.000 2.073 130 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 130 R C 1.203 177.293 176.300 -0.351 0.000 1.134 130 R CA 1.941 57.486 56.100 -0.925 0.000 0.952 130 R CB -0.411 29.226 30.300 -1.106 0.000 0.850 130 R HN 0.427 nan 8.270 nan 0.000 0.433 131 D N 0.136 120.353 120.400 -0.305 0.000 2.219 131 D HA -0.087 4.552 4.640 -0.000 0.000 0.205 131 D C 1.348 177.580 176.300 -0.114 0.000 0.970 131 D CA 1.220 55.104 54.000 -0.193 0.000 0.851 131 D CB -0.011 40.677 40.800 -0.186 0.000 0.943 131 D HN 0.385 nan 8.370 nan 0.000 0.488 132 A N 0.373 123.139 122.820 -0.090 0.000 2.238 132 A HA -0.023 4.297 4.320 -0.000 0.000 0.208 132 A C 0.615 178.197 177.584 -0.003 0.000 1.177 132 A CA 0.108 52.121 52.037 -0.039 0.000 0.804 132 A CB -0.025 18.962 19.000 -0.022 0.000 0.823 132 A HN -0.079 nan 8.150 nan 0.000 0.482 133 K N -0.652 119.759 120.400 0.018 0.000 3.150 133 K HA -0.122 4.197 4.320 -0.000 0.000 0.267 133 K C -0.105 176.553 176.600 0.097 0.000 1.028 133 K CA 0.647 56.974 56.287 0.066 0.000 0.753 133 K CB -2.717 29.798 32.500 0.026 0.000 1.288 133 K HN 0.312 nan 8.250 nan 0.000 0.473 134 V N 0.977 120.990 119.914 0.165 0.000 3.096 134 V HA -0.077 4.043 4.120 -0.000 0.000 0.306 134 V C 2.158 178.339 176.094 0.145 0.000 1.088 134 V CA 0.306 62.698 62.300 0.154 0.000 1.129 134 V CB 1.061 33.032 31.823 0.246 0.000 1.014 134 V HN 0.385 nan 8.190 nan 0.000 0.486 135 Q N 1.106 120.961 119.800 0.092 0.000 2.212 135 Q HA 0.063 4.402 4.340 -0.000 0.000 0.199 135 Q C 0.485 176.550 176.000 0.107 0.000 0.950 135 Q CA 1.033 56.898 55.803 0.104 0.000 0.863 135 Q CB 0.541 29.354 28.738 0.125 0.000 0.944 135 Q HN 0.912 nan 8.270 nan 0.000 0.465 136 S N -1.239 114.550 115.700 0.149 0.000 2.547 136 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 136 S C -1.497 173.193 174.600 0.150 0.000 1.150 136 S CA -0.949 57.289 58.200 0.063 0.000 0.850 136 S CB 1.360 64.539 63.200 -0.036 0.000 1.118 136 S HN 0.179 nan 8.310 nan 0.000 0.461 137 F N 1.508 121.424 119.950 -0.058 0.000 2.539 137 F HA 0.639 5.166 4.527 -0.000 0.000 0.328 137 F C -0.792 175.080 175.800 0.120 0.000 1.148 137 F CA 0.078 58.114 58.000 0.061 0.000 0.940 137 F CB 1.975 41.008 39.000 0.056 0.000 1.194 137 F HN 0.750 nan 8.300 nan 0.000 0.438 138 T N 6.256 120.721 114.554 -0.149 0.000 2.824 138 T HA 0.459 4.808 4.350 -0.000 0.000 0.282 138 T C -1.391 173.265 174.700 -0.074 0.000 0.993 138 T CA -0.408 61.666 62.100 -0.044 0.000 0.967 138 T CB 0.940 69.779 68.868 -0.047 0.000 0.960 138 T HN 0.486 nan 8.240 nan 0.000 0.441 139 Y N 0.262 120.561 120.300 -0.002 0.000 2.499 139 Y HA 0.819 5.369 4.550 -0.000 0.000 0.347 139 Y C -0.327 175.538 175.900 -0.058 0.000 0.987 139 Y CA -1.903 56.242 58.100 0.076 0.000 1.044 139 Y CB 1.024 39.744 38.460 0.434 0.000 1.245 139 Y HN 0.665 nan 8.280 nan 0.000 0.461 140 A N 2.436 125.244 122.820 -0.021 0.000 2.395 140 A HA 0.669 4.989 4.320 -0.000 0.000 0.286 140 A C 0.224 177.613 177.584 -0.325 0.000 1.193 140 A CA 0.226 52.002 52.037 -0.435 0.000 0.852 140 A CB -1.002 17.870 19.000 -0.213 0.000 1.118 140 A HN 1.181 nan 8.150 nan 0.000 0.524 141 A N 2.351 124.862 122.820 -0.516 0.000 2.717 141 A HA 0.907 5.227 4.320 -0.000 0.000 0.262 141 A C 0.481 177.888 177.584 -0.295 0.000 1.483 141 A CA 0.073 51.940 52.037 -0.283 0.000 0.889 141 A CB 0.686 19.537 19.000 -0.248 0.000 1.604 141 A HN 1.700 nan 8.150 nan 0.000 0.523 142 S N -2.239 113.333 115.700 -0.213 0.000 2.533 142 S HA 0.391 4.861 4.470 -0.000 0.000 0.271 142 S C 0.535 174.982 174.600 -0.254 0.000 1.143 142 S CA 0.259 58.360 58.200 -0.166 0.000 0.891 142 S CB 1.207 64.384 63.200 -0.039 0.000 1.105 142 S HN 1.613 nan 8.310 nan 0.000 0.468 143 S N 2.397 117.860 115.700 -0.395 0.000 2.547 143 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 143 S C 1.755 176.243 174.600 -0.186 0.000 0.980 143 S CA 1.143 59.016 58.200 -0.545 0.000 0.941 143 S CB -0.694 61.612 63.200 -1.490 0.000 0.763 143 S HN 1.080 nan 8.310 nan 0.000 0.532 144 S N 1.150 116.776 115.700 -0.124 0.000 2.447 144 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 144 S C 1.670 176.212 174.600 -0.098 0.000 1.006 144 S CA 1.203 59.385 58.200 -0.031 0.000 0.957 144 S CB -1.407 61.840 63.200 0.078 0.000 0.773 144 S HN 0.508 nan 8.310 nan 0.000 0.507 145 T N 1.203 115.620 114.554 -0.227 0.000 2.897 145 T HA -0.058 4.292 4.350 -0.000 0.000 0.271 145 T C 0.944 175.414 174.700 -0.384 0.000 1.084 145 T CA 1.291 63.189 62.100 -0.338 0.000 1.123 145 T CB -0.526 68.115 68.868 -0.379 0.000 0.865 145 T HN 0.576 nan 8.240 nan 0.000 0.496 146 Y N 1.280 121.509 120.300 -0.118 0.000 2.439 146 Y HA 0.182 4.731 4.550 -0.000 0.000 0.292 146 Y C 2.134 178.010 175.900 -0.041 0.000 1.130 146 Y CA 0.059 58.112 58.100 -0.079 0.000 1.254 146 Y CB -0.972 37.480 38.460 -0.014 0.000 1.000 146 Y HN 0.342 nan 8.280 nan 0.000 0.554 147 G N 1.290 110.131 108.800 0.068 0.000 2.652 147 G HA2 -0.528 3.432 3.960 -0.000 0.000 0.318 147 G HA3 -0.528 3.432 3.960 -0.000 0.000 0.318 147 G C 0.905 175.852 174.900 0.079 0.000 1.295 147 G CA 1.139 46.263 45.100 0.040 0.000 0.999 147 G HN 0.468 nan 8.290 nan 0.000 0.548 148 D N -0.632 119.800 120.400 0.053 0.000 2.123 148 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 148 D C 1.345 177.691 176.300 0.076 0.000 0.992 148 D CA 1.456 55.483 54.000 0.044 0.000 0.833 148 D CB -0.633 40.177 40.800 0.016 0.000 0.954 148 D HN 0.777 nan 8.370 nan 0.000 0.455 149 H N 2.273 121.358 119.070 0.025 0.000 3.221 149 H HA -0.070 4.486 4.556 -0.000 0.000 0.272 149 H C -1.304 174.043 175.328 0.032 0.000 0.865 149 H CA 0.057 56.125 56.048 0.034 0.000 1.419 149 H CB 0.867 30.668 29.762 0.066 0.000 1.377 149 H HN 0.170 nan 8.280 nan 0.000 0.535 150 P HA -0.033 nan 4.420 nan 0.000 0.215 150 P C 0.618 177.880 177.300 -0.064 0.000 1.160 150 P CA 0.735 63.770 63.100 -0.109 0.000 0.869 150 P CB -0.153 31.472 31.700 -0.125 0.000 0.782 151 G N 1.423 110.095 108.800 -0.212 0.000 2.382 151 G HA2 0.072 4.032 3.960 -0.000 0.000 0.239 151 G HA3 0.072 4.032 3.960 -0.000 0.000 0.239 151 G C -0.454 174.493 174.900 0.079 0.000 0.948 151 G CA 0.244 45.344 45.100 0.001 0.000 0.908 151 G HN 0.235 nan 8.290 nan 0.000 0.415 152 L N 2.950 124.192 121.223 0.031 0.000 2.445 152 L HA 0.364 4.703 4.340 -0.000 0.000 0.262 152 L C -1.921 174.942 176.870 -0.012 0.000 0.974 152 L CA -1.815 53.025 54.840 -0.001 0.000 0.822 152 L CB 2.292 44.344 42.059 -0.012 0.000 1.339 152 L HN 0.435 nan 8.230 nan 0.000 0.409 153 P HA 0.261 nan 4.420 nan 0.000 0.275 153 P C -1.149 176.094 177.300 -0.095 0.000 1.266 153 P CA -0.679 62.384 63.100 -0.062 0.000 0.793 153 P CB 0.457 32.118 31.700 -0.065 0.000 1.074 154 K N 0.431 120.723 120.400 -0.181 0.000 2.234 154 K HA 0.376 4.696 4.320 -0.000 0.000 0.282 154 K C -0.721 175.768 176.600 -0.186 0.000 1.039 154 K CA -0.343 55.719 56.287 -0.374 0.000 0.928 154 K CB 0.858 32.911 32.500 -0.745 0.000 1.039 154 K HN 0.143 nan 8.250 nan 0.000 0.470 155 V N 3.122 122.976 119.914 -0.099 0.000 2.513 155 V HA 0.103 4.223 4.120 -0.000 0.000 0.299 155 V C 1.232 177.452 176.094 0.210 0.000 1.035 155 V CA -0.625 61.707 62.300 0.053 0.000 0.889 155 V CB 1.659 33.496 31.823 0.023 0.000 0.988 155 V HN 0.669 nan 8.190 nan 0.000 0.440 156 E N 1.478 121.791 120.200 0.189 0.000 2.130 156 E HA -0.210 4.139 4.350 -0.000 0.000 0.196 156 E C 1.316 177.957 176.600 0.068 0.000 0.998 156 E CA 1.824 58.314 56.400 0.150 0.000 0.806 156 E CB 0.025 29.741 29.700 0.027 0.000 0.738 156 E HN 0.711 nan 8.360 nan 0.000 0.459 157 D N -0.479 119.945 120.400 0.041 0.000 2.323 157 D HA -0.020 4.620 4.640 -0.000 0.000 0.209 157 D C -0.002 176.298 176.300 0.000 0.000 0.973 157 D CA 0.721 54.727 54.000 0.009 0.000 0.874 157 D CB 0.199 40.999 40.800 0.001 0.000 0.930 157 D HN 0.050 nan 8.370 nan 0.000 0.521 158 T N 2.553 117.113 114.554 0.010 0.000 2.853 158 T HA 0.436 4.786 4.350 -0.000 0.000 0.317 158 T C 0.494 175.133 174.700 -0.103 0.000 1.059 158 T CA -0.509 61.541 62.100 -0.083 0.000 0.954 158 T CB 0.544 69.320 68.868 -0.155 0.000 0.994 158 T HN 0.069 nan 8.240 nan 0.000 0.479 159 I N -0.315 120.183 120.570 -0.120 0.000 2.797 159 I HA 0.981 5.151 4.170 -0.000 0.000 0.307 159 I C 0.426 176.475 176.117 -0.113 0.000 1.033 159 I CA -1.154 60.070 61.300 -0.127 0.000 1.071 159 I CB 1.813 39.641 38.000 -0.288 0.000 1.255 159 I HN 0.527 nan 8.210 nan 0.000 0.445 160 G N 2.705 111.480 108.800 -0.042 0.000 2.702 160 G HA2 0.494 4.453 3.960 -0.000 0.000 0.254 160 G HA3 0.494 4.453 3.960 -0.000 0.000 0.254 160 G C -0.937 173.903 174.900 -0.100 0.000 1.380 160 G CA -0.999 44.112 45.100 0.019 0.000 1.042 160 G HN 0.677 nan 8.290 nan 0.000 0.557 161 K N 0.938 121.303 120.400 -0.059 0.000 2.172 161 K HA 0.344 4.664 4.320 -0.000 0.000 0.276 161 K C -2.474 174.074 176.600 -0.088 0.000 1.013 161 K CA -1.328 54.901 56.287 -0.095 0.000 0.913 161 K CB 1.653 34.123 32.500 -0.049 0.000 1.055 161 K HN 0.133 nan 8.250 nan 0.000 0.461 162 P HA -0.050 nan 4.420 nan 0.000 0.265 162 P C -0.192 177.089 177.300 -0.031 0.000 1.187 162 P CA 0.336 63.389 63.100 -0.079 0.000 0.766 162 P CB 0.452 32.106 31.700 -0.076 0.000 0.820 163 L N 1.084 122.301 121.223 -0.009 0.000 2.728 163 L HA 0.229 4.569 4.340 -0.000 0.000 0.238 163 L C 0.452 177.335 176.870 0.022 0.000 1.143 163 L CA 0.124 54.968 54.840 0.007 0.000 0.937 163 L CB -0.109 41.957 42.059 0.013 0.000 1.225 163 L HN 0.470 nan 8.230 nan 0.000 0.507 164 S N -3.845 111.872 115.700 0.028 0.000 2.611 164 S HA 0.366 4.835 4.470 -0.000 0.000 0.270 164 S C -2.647 171.981 174.600 0.047 0.000 1.131 164 S CA -0.900 57.328 58.200 0.046 0.000 0.826 164 S CB 1.573 64.817 63.200 0.074 0.000 1.095 164 S HN -0.310 nan 8.310 nan 0.000 0.461 165 P HA -0.099 nan 4.420 nan 0.000 0.215 165 P C 1.248 178.575 177.300 0.044 0.000 1.153 165 P CA 1.202 64.326 63.100 0.041 0.000 0.853 165 P CB -0.207 31.520 31.700 0.045 0.000 0.788 166 Y N 0.992 121.277 120.300 -0.026 0.000 2.081 166 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 166 Y C 2.345 178.228 175.900 -0.028 0.000 1.163 166 Y CA 1.943 60.024 58.100 -0.031 0.000 1.135 166 Y CB -1.168 37.267 38.460 -0.042 0.000 0.970 166 Y HN -0.116 nan 8.280 nan 0.000 0.498 167 A N -0.538 122.246 122.820 -0.060 0.000 1.940 167 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 167 A C 2.369 179.864 177.584 -0.148 0.000 1.176 167 A CA 2.100 54.055 52.037 -0.137 0.000 0.631 167 A CB -1.385 17.604 19.000 -0.018 0.000 0.814 167 A HN 0.392 nan 8.150 nan 0.000 0.446 168 V N 0.510 120.373 119.914 -0.085 0.000 2.261 168 V HA -0.264 3.855 4.120 -0.000 0.000 0.246 168 V C 3.080 179.126 176.094 -0.081 0.000 1.047 168 V CA 2.567 64.846 62.300 -0.035 0.000 1.015 168 V CB -1.463 30.351 31.823 -0.015 0.000 0.642 168 V HN 0.864 nan 8.190 nan 0.000 0.446 169 T N -1.707 112.757 114.554 -0.151 0.000 2.759 169 T HA -0.246 4.104 4.350 -0.000 0.000 0.269 169 T C 1.857 176.395 174.700 -0.271 0.000 1.042 169 T CA 1.301 63.293 62.100 -0.179 0.000 1.140 169 T CB -0.320 68.449 68.868 -0.166 0.000 0.864 169 T HN 0.335 nan 8.240 nan 0.000 0.455 170 K N -0.040 120.130 120.400 -0.384 0.000 2.148 170 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 170 K C 2.051 178.527 176.600 -0.205 0.000 1.050 170 K CA 1.012 57.081 56.287 -0.363 0.000 0.942 170 K CB -0.540 31.683 32.500 -0.462 0.000 0.724 170 K HN 0.531 nan 8.250 nan 0.000 0.446 171 Y N 1.718 121.854 120.300 -0.273 0.000 2.314 171 Y HA -0.118 4.432 4.550 -0.000 0.000 0.293 171 Y C 1.954 177.733 175.900 -0.201 0.000 1.129 171 Y CA 0.493 58.464 58.100 -0.215 0.000 1.201 171 Y CB -0.184 38.164 38.460 -0.186 0.000 0.999 171 Y HN -0.279 nan 8.280 nan 0.000 0.541 172 V N 0.818 120.555 119.914 -0.294 0.000 2.626 172 V HA -0.261 3.859 4.120 -0.000 0.000 0.252 172 V C 1.867 177.765 176.094 -0.327 0.000 1.067 172 V CA 1.815 63.901 62.300 -0.356 0.000 1.081 172 V CB -0.717 30.985 31.823 -0.201 0.000 0.686 172 V HN 0.377 nan 8.190 nan 0.000 0.468 173 N N 0.374 118.792 118.700 -0.470 0.000 2.166 173 N HA -0.143 4.596 4.740 -0.000 0.000 0.186 173 N C 1.845 177.026 175.510 -0.547 0.000 1.019 173 N CA 1.274 53.728 53.050 -0.994 0.000 0.856 173 N CB -0.167 37.498 38.487 -1.370 0.000 0.993 173 N HN 0.585 nan 8.380 nan 0.000 0.426 174 E N 0.139 120.164 120.200 -0.290 0.000 2.072 174 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 174 E C 1.887 178.394 176.600 -0.155 0.000 0.982 174 E CA 0.510 56.857 56.400 -0.088 0.000 0.803 174 E CB -0.048 29.608 29.700 -0.073 0.000 0.755 174 E HN 0.290 nan 8.360 nan 0.000 0.453 175 L N -0.028 120.982 121.223 -0.354 0.000 1.994 175 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 175 L C 2.449 179.257 176.870 -0.104 0.000 1.071 175 L CA 1.264 55.908 54.840 -0.327 0.000 0.745 175 L CB -0.606 41.137 42.059 -0.526 0.000 0.892 175 L HN 0.165 nan 8.230 nan 0.000 0.431 176 Y N 0.178 120.455 120.300 -0.040 0.000 2.274 176 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 176 Y C 2.601 178.566 175.900 0.109 0.000 1.145 176 Y CA 0.846 58.998 58.100 0.088 0.000 1.203 176 Y CB -0.857 37.664 38.460 0.102 0.000 0.984 176 Y HN 0.145 nan 8.280 nan 0.000 0.533 177 A N -0.268 122.673 122.820 0.202 0.000 1.902 177 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 177 A C 2.003 179.708 177.584 0.201 0.000 1.181 177 A CA 2.002 54.124 52.037 0.141 0.000 0.623 177 A CB -0.901 18.177 19.000 0.130 0.000 0.818 177 A HN 0.451 nan 8.150 nan 0.000 0.443 178 D N -0.671 119.814 120.400 0.142 0.000 2.097 178 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 178 D C 1.761 178.124 176.300 0.105 0.000 0.989 178 D CA 1.511 55.570 54.000 0.099 0.000 0.827 178 D CB -0.091 40.728 40.800 0.031 0.000 0.966 178 D HN 0.115 nan 8.370 nan 0.000 0.456 179 V N -0.085 119.907 119.914 0.130 0.000 2.343 179 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 179 V C 2.021 178.152 176.094 0.061 0.000 1.051 179 V CA 1.271 63.620 62.300 0.082 0.000 1.036 179 V CB -0.641 31.256 31.823 0.124 0.000 0.654 179 V HN 0.228 nan 8.190 nan 0.000 0.451 180 F N 0.128 120.102 119.950 0.041 0.000 2.333 180 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 180 F C 2.660 178.535 175.800 0.124 0.000 1.083 180 F CA 1.582 59.657 58.000 0.125 0.000 1.395 180 F CB -0.482 38.649 39.000 0.218 0.000 1.056 180 F HN 0.136 nan 8.300 nan 0.000 0.529 181 S N -0.369 115.461 115.700 0.218 0.000 2.406 181 S HA -0.058 4.411 4.470 -0.000 0.000 0.224 181 S C 2.231 176.849 174.600 0.030 0.000 1.030 181 S CA 0.684 58.964 58.200 0.133 0.000 0.958 181 S CB 0.016 63.278 63.200 0.103 0.000 0.811 181 S HN 0.303 nan 8.310 nan 0.000 0.489 182 R N -0.257 120.225 120.500 -0.031 0.000 2.073 182 R HA 0.064 4.404 4.340 -0.000 0.000 0.229 182 R C 2.400 178.595 176.300 -0.174 0.000 1.120 182 R CA 1.685 57.735 56.100 -0.084 0.000 0.967 182 R CB -0.483 29.765 30.300 -0.086 0.000 0.862 182 R HN 0.447 nan 8.270 nan 0.000 0.436 183 C N -1.172 117.913 119.300 -0.358 0.000 2.512 183 C HA 0.126 4.586 4.460 -0.000 0.000 0.276 183 C C 1.252 175.877 174.990 -0.608 0.000 1.368 183 C CA -0.046 58.606 59.018 -0.609 0.000 1.755 183 C CB -0.355 26.770 27.740 -1.026 0.000 2.008 183 C HN 0.459 nan 8.230 nan 0.000 0.511 184 Y N -0.352 119.887 120.300 -0.101 0.000 2.471 184 Y HA 0.386 4.935 4.550 -0.000 0.000 0.249 184 Y C 1.864 177.785 175.900 0.035 0.000 1.116 184 Y CA 0.130 58.190 58.100 -0.068 0.000 1.240 184 Y CB -0.706 37.671 38.460 -0.138 0.000 1.251 184 Y HN 0.202 nan 8.280 nan 0.000 0.527 185 G N 0.925 109.818 108.800 0.156 0.000 2.160 185 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.251 185 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.251 185 G C -0.195 174.833 174.900 0.213 0.000 1.008 185 G CA 0.085 45.268 45.100 0.139 0.000 0.724 185 G HN 0.307 nan 8.290 nan 0.000 0.514 186 F N 3.532 123.562 119.950 0.133 0.000 2.351 186 F HA 0.568 5.095 4.527 -0.000 0.000 0.362 186 F C 0.937 176.811 175.800 0.123 0.000 1.131 186 F CA -0.760 57.318 58.000 0.131 0.000 1.187 186 F CB 0.345 39.457 39.000 0.186 0.000 1.434 186 F HN 0.307 nan 8.300 nan 0.000 0.553 187 S N 3.158 118.751 115.700 -0.179 0.000 2.565 187 S HA 0.704 5.174 4.470 -0.000 0.000 0.274 187 S C 0.178 174.654 174.600 -0.206 0.000 1.309 187 S CA -0.112 58.020 58.200 -0.113 0.000 1.043 187 S CB 1.376 64.548 63.200 -0.046 0.000 0.939 187 S HN 0.717 nan 8.310 nan 0.000 0.504 188 T N -0.743 113.819 114.554 0.013 0.000 2.831 188 T HA 0.750 5.099 4.350 -0.000 0.000 0.287 188 T C -0.660 174.173 174.700 0.222 0.000 1.070 188 T CA -0.992 61.215 62.100 0.178 0.000 1.010 188 T CB 0.870 70.003 68.868 0.441 0.000 1.264 188 T HN 0.663 nan 8.240 nan 0.000 0.532 189 I N 0.668 121.384 120.570 0.243 0.000 2.512 189 I HA 0.544 4.713 4.170 -0.000 0.000 0.287 189 I C 0.193 176.191 176.117 -0.198 0.000 1.069 189 I CA -0.924 60.439 61.300 0.105 0.000 1.056 189 I CB 1.952 39.999 38.000 0.078 0.000 1.229 189 I HN 1.003 nan 8.210 nan 0.000 0.429 190 G N 7.187 115.737 108.800 -0.417 0.000 2.372 190 G HA2 0.689 4.649 3.960 -0.000 0.000 0.323 190 G HA3 0.689 4.649 3.960 -0.000 0.000 0.323 190 G C -0.875 173.736 174.900 -0.481 0.000 1.152 190 G CA -0.452 43.948 45.100 -1.167 0.000 0.906 190 G HN 0.439 nan 8.290 nan 0.000 0.460 191 L N 2.655 123.568 121.223 -0.516 0.000 2.280 191 L HA 0.431 4.771 4.340 -0.000 0.000 0.287 191 L C 0.552 177.197 176.870 -0.375 0.000 1.023 191 L CA -0.698 53.969 54.840 -0.288 0.000 0.819 191 L CB 1.640 43.586 42.059 -0.189 0.000 1.212 191 L HN 0.397 nan 8.230 nan 0.000 0.420 192 R N 3.148 123.577 120.500 -0.118 0.000 2.325 192 R HA 0.236 4.576 4.340 -0.000 0.000 0.323 192 R C -0.929 175.448 176.300 0.128 0.000 1.177 192 R CA -0.496 55.553 56.100 -0.085 0.000 1.018 192 R CB 0.054 30.356 30.300 0.003 0.000 1.070 192 R HN 0.328 nan 8.270 nan 0.000 0.495 193 Y N 2.012 122.320 120.300 0.013 0.000 2.379 193 Y HA 0.075 4.625 4.550 -0.000 0.000 0.337 193 Y C 0.380 176.307 175.900 0.046 0.000 1.238 193 Y CA -0.514 57.641 58.100 0.092 0.000 1.405 193 Y CB 0.319 38.805 38.460 0.043 0.000 1.310 193 Y HN 0.324 nan 8.280 nan 0.000 0.569 194 F N 1.513 121.602 119.950 0.232 0.000 2.434 194 F HA 0.284 4.811 4.527 -0.000 0.000 0.367 194 F C -0.223 175.657 175.800 0.134 0.000 1.093 194 F CA -1.438 56.653 58.000 0.151 0.000 1.085 194 F CB 0.498 39.566 39.000 0.113 0.000 1.322 194 F HN 0.497 nan 8.300 nan 0.000 0.452 195 N N 1.038 119.875 118.700 0.229 0.000 2.652 195 N HA -0.169 4.571 4.740 -0.000 0.000 0.281 195 N C -0.867 174.886 175.510 0.405 0.000 1.084 195 N CA 0.191 53.389 53.050 0.247 0.000 0.775 195 N CB -0.737 37.795 38.487 0.075 0.000 0.923 195 N HN 0.187 nan 8.380 nan 0.000 0.558 196 V N 1.357 121.471 119.914 0.334 0.000 2.775 196 V HA 0.617 4.737 4.120 -0.000 0.000 0.299 196 V C 0.481 176.896 176.094 0.534 0.000 1.062 196 V CA -0.033 62.459 62.300 0.319 0.000 1.063 196 V CB 0.277 32.137 31.823 0.062 0.000 0.994 196 V HN 0.439 nan 8.190 nan 0.000 0.483 197 F N 0.412 120.548 119.950 0.311 0.000 2.711 197 F HA 1.012 5.538 4.527 -0.000 0.000 0.313 197 F C -0.021 175.906 175.800 0.211 0.000 1.141 197 F CA -0.046 58.043 58.000 0.148 0.000 0.941 197 F CB 1.668 40.710 39.000 0.071 0.000 1.349 197 F HN 1.017 nan 8.300 nan 0.000 0.464 198 G N 0.991 109.824 108.800 0.056 0.000 2.350 198 G HA2 0.299 4.258 3.960 -0.000 0.000 0.282 198 G HA3 0.299 4.258 3.960 -0.000 0.000 0.282 198 G C -1.715 173.040 174.900 -0.242 0.000 1.314 198 G CA -0.796 44.310 45.100 0.009 0.000 0.915 198 G HN 1.127 nan 8.290 nan 0.000 0.499 199 R N 0.016 120.256 120.500 -0.434 0.000 2.623 199 R HA 0.585 4.925 4.340 -0.000 0.000 0.271 199 R C 0.744 176.336 176.300 -1.181 0.000 1.043 199 R CA 0.714 56.045 56.100 -1.282 0.000 1.083 199 R CB 0.264 29.806 30.300 -1.262 0.000 0.974 199 R HN 0.891 nan 8.270 nan 0.000 0.436 200 R N -0.512 118.790 120.500 -1.998 0.000 3.892 200 R HA -0.206 4.133 4.340 -0.000 0.000 0.441 200 R C -0.484 175.514 176.300 -0.503 0.000 1.052 200 R CA 1.414 56.965 56.100 -0.915 0.000 1.190 200 R CB -1.462 28.638 30.300 -0.333 0.000 1.808 200 R HN 0.876 nan 8.270 nan 0.000 0.538 201 Q N 2.096 121.405 119.800 -0.817 0.000 2.361 201 Q HA 0.059 4.399 4.340 -0.000 0.000 0.250 201 Q C -0.438 175.431 176.000 -0.217 0.000 1.023 201 Q CA -0.268 55.067 55.803 -0.781 0.000 0.915 201 Q CB 0.767 28.711 28.738 -1.323 0.000 1.238 201 Q HN -0.037 nan 8.270 nan 0.000 0.451 202 D N 6.151 126.528 120.400 -0.039 0.000 2.662 202 D HA -0.093 4.547 4.640 -0.000 0.000 0.237 202 D C -1.623 174.761 176.300 0.140 0.000 1.154 202 D CA -0.819 53.244 54.000 0.105 0.000 0.861 202 D CB 1.162 42.103 40.800 0.236 0.000 1.146 202 D HN 0.468 nan 8.370 nan 0.000 0.518 203 P HA -0.003 nan 4.420 nan 0.000 0.245 203 P C -0.026 177.387 177.300 0.187 0.000 1.203 203 P CA -0.028 63.209 63.100 0.229 0.000 0.792 203 P CB 0.616 32.548 31.700 0.387 0.000 0.997 204 N N 0.610 119.431 118.700 0.202 0.000 2.418 204 N HA 0.382 5.121 4.740 -0.000 0.000 0.283 204 N C 0.870 176.458 175.510 0.129 0.000 1.267 204 N CA 0.686 53.831 53.050 0.158 0.000 0.975 204 N CB -0.366 38.219 38.487 0.162 0.000 1.167 204 N HN 0.072 nan 8.380 nan 0.000 0.581 205 G N -1.392 107.464 108.800 0.094 0.000 2.787 205 G HA2 0.006 3.966 3.960 -0.000 0.000 0.685 205 G HA3 0.006 3.966 3.960 -0.000 0.000 0.685 205 G C 0.298 175.186 174.900 -0.020 0.000 1.437 205 G CA -0.027 45.104 45.100 0.052 0.000 0.872 205 G HN 0.734 nan 8.290 nan 0.000 0.566 206 A N -0.385 122.332 122.820 -0.171 0.000 2.251 206 A HA 0.488 4.807 4.320 -0.000 0.000 0.209 206 A C 1.167 178.554 177.584 -0.330 0.000 1.187 206 A CA 1.580 53.441 52.037 -0.294 0.000 0.823 206 A CB -0.021 18.706 19.000 -0.455 0.000 0.846 206 A HN 0.980 nan 8.150 nan 0.000 0.486 207 Y N -0.627 119.700 120.300 0.044 0.000 2.636 207 Y HA 0.540 5.090 4.550 -0.000 0.000 0.260 207 Y C 1.238 177.148 175.900 0.018 0.000 1.177 207 Y CA -1.005 57.109 58.100 0.023 0.000 1.209 207 Y CB -0.663 37.806 38.460 0.015 0.000 1.166 207 Y HN 0.261 nan 8.280 nan 0.000 0.531 208 A N 1.154 124.053 122.820 0.133 0.000 2.520 208 A HA 0.496 4.816 4.320 -0.000 0.000 0.235 208 A C 0.883 178.490 177.584 0.039 0.000 1.065 208 A CA 0.186 52.275 52.037 0.088 0.000 0.764 208 A CB -0.080 18.966 19.000 0.076 0.000 1.002 208 A HN 0.410 nan 8.150 nan 0.000 0.502 209 A N 1.508 124.329 122.820 0.003 0.000 2.386 209 A HA 0.382 4.702 4.320 -0.000 0.000 0.246 209 A C 1.500 179.000 177.584 -0.140 0.000 1.089 209 A CA 0.267 52.279 52.037 -0.041 0.000 0.790 209 A CB 0.011 19.000 19.000 -0.018 0.000 1.042 209 A HN 1.876 nan 8.150 nan 0.000 0.497 210 V N 1.791 121.565 119.914 -0.234 0.000 2.282 210 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 210 V C 2.115 177.836 176.094 -0.621 0.000 1.057 210 V CA 2.639 64.601 62.300 -0.564 0.000 1.032 210 V CB -0.797 30.602 31.823 -0.706 0.000 0.645 210 V HN 0.746 nan 8.190 nan 0.000 0.447 211 I N -0.051 120.240 120.570 -0.464 0.000 2.142 211 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 211 I C -0.046 175.838 176.117 -0.389 0.000 1.078 211 I CA 1.922 62.948 61.300 -0.456 0.000 1.343 211 I CB -1.531 36.169 38.000 -0.500 0.000 1.046 211 I HN 0.382 nan 8.210 nan 0.000 0.405 212 P HA -0.178 nan 4.420 nan 0.000 0.216 212 P C 1.468 178.662 177.300 -0.178 0.000 1.153 212 P CA 1.308 64.206 63.100 -0.338 0.000 0.848 212 P CB 0.041 31.695 31.700 -0.077 0.000 0.787 213 K N -0.938 119.410 120.400 -0.087 0.000 2.009 213 K HA -0.164 4.155 4.320 -0.000 0.000 0.210 213 K C 1.828 178.503 176.600 0.125 0.000 1.049 213 K CA 1.676 57.984 56.287 0.035 0.000 0.929 213 K CB -1.222 31.310 32.500 0.054 0.000 0.714 213 K HN 0.039 nan 8.250 nan 0.000 0.440 214 W N 0.981 122.169 121.300 -0.187 0.000 2.355 214 W HA -0.066 4.594 4.660 -0.000 0.000 0.309 214 W C 2.319 178.633 176.519 -0.341 0.000 1.206 214 W CA 1.643 58.837 57.345 -0.252 0.000 1.284 214 W CB -1.327 27.977 29.460 -0.260 0.000 1.145 214 W HN 0.108 nan 8.180 nan 0.000 0.502 215 T N -0.279 114.190 114.554 -0.141 0.000 2.684 215 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 215 T C 2.068 176.657 174.700 -0.185 0.000 1.036 215 T CA 2.233 64.175 62.100 -0.263 0.000 1.148 215 T CB -0.807 67.784 68.868 -0.462 0.000 0.863 215 T HN 0.115 nan 8.240 nan 0.000 0.436 216 S N 0.676 116.307 115.700 -0.115 0.000 2.359 216 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 216 S C 2.376 176.953 174.600 -0.038 0.000 1.035 216 S CA 1.839 60.044 58.200 0.008 0.000 1.018 216 S CB -0.579 62.675 63.200 0.090 0.000 0.876 216 S HN 0.462 nan 8.310 nan 0.000 0.448 217 S N 1.226 116.887 115.700 -0.066 0.000 2.383 217 S HA -0.054 4.415 4.470 -0.000 0.000 0.229 217 S C 1.897 176.372 174.600 -0.208 0.000 1.030 217 S CA 1.697 59.838 58.200 -0.098 0.000 1.002 217 S CB -0.397 62.743 63.200 -0.100 0.000 0.829 217 S HN 0.542 nan 8.310 nan 0.000 0.467 218 M N 0.461 119.808 119.600 -0.422 0.000 2.132 218 M HA -0.000 4.480 4.480 -0.000 0.000 0.263 218 M C 1.967 178.120 176.300 -0.245 0.000 1.065 218 M CA 1.313 56.178 55.300 -0.725 0.000 1.122 218 M CB -0.578 31.436 32.600 -0.976 0.000 1.365 218 M HN 0.244 nan 8.290 nan 0.000 0.411 219 I N 0.138 120.614 120.570 -0.158 0.000 2.226 219 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 219 I C 2.306 178.411 176.117 -0.021 0.000 1.100 219 I CA 1.493 62.757 61.300 -0.061 0.000 1.374 219 I CB -0.409 37.576 38.000 -0.026 0.000 1.057 219 I HN 0.400 nan 8.210 nan 0.000 0.413 220 Q N 0.282 120.071 119.800 -0.019 0.000 2.378 220 Q HA 0.022 4.361 4.340 -0.000 0.000 0.205 220 Q C 1.445 177.464 176.000 0.031 0.000 0.954 220 Q CA 0.762 56.566 55.803 0.002 0.000 0.901 220 Q CB 0.263 29.002 28.738 0.002 0.000 0.981 220 Q HN 0.693 nan 8.270 nan 0.000 0.483 221 G N 1.429 110.275 108.800 0.077 0.000 2.132 221 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.234 221 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.234 221 G C -0.369 174.617 174.900 0.143 0.000 0.989 221 G CA 0.140 45.333 45.100 0.156 0.000 0.676 221 G HN 0.245 nan 8.290 nan 0.000 0.522 222 D N 0.484 120.945 120.400 0.103 0.000 2.423 222 D HA 0.394 5.034 4.640 -0.000 0.000 0.255 222 D C 0.226 176.550 176.300 0.040 0.000 1.174 222 D CA -0.369 53.660 54.000 0.048 0.000 1.008 222 D CB 0.578 41.390 40.800 0.020 0.000 1.101 222 D HN 0.102 nan 8.370 nan 0.000 0.516 223 D N -0.203 120.144 120.400 -0.088 0.000 2.362 223 D HA 0.187 4.827 4.640 -0.000 0.000 0.242 223 D C -0.400 175.599 176.300 -0.500 0.000 1.132 223 D CA -0.045 53.792 54.000 -0.273 0.000 0.907 223 D CB 1.345 41.887 40.800 -0.430 0.000 1.195 223 D HN -0.123 nan 8.370 nan 0.000 0.429 224 V N 2.838 122.422 119.914 -0.549 0.000 2.417 224 V HA 0.196 4.315 4.120 -0.000 0.000 0.291 224 V C -0.772 174.855 176.094 -0.778 0.000 1.024 224 V CA -0.675 61.223 62.300 -0.669 0.000 0.861 224 V CB 0.704 32.115 31.823 -0.687 0.000 0.985 224 V HN 0.337 nan 8.190 nan 0.000 0.436 225 Y N 4.732 124.931 120.300 -0.169 0.000 2.328 225 Y HA 0.587 5.137 4.550 -0.000 0.000 0.337 225 Y C 0.296 176.236 175.900 0.067 0.000 1.008 225 Y CA -0.880 57.173 58.100 -0.077 0.000 1.129 225 Y CB 1.271 39.748 38.460 0.029 0.000 1.185 225 Y HN 0.417 nan 8.280 nan 0.000 0.476 226 I N 4.428 125.019 120.570 0.035 0.000 2.330 226 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 226 I C -0.677 175.516 176.117 0.126 0.000 1.001 226 I CA -0.805 60.575 61.300 0.133 0.000 1.193 226 I CB 0.836 38.696 38.000 -0.234 0.000 1.345 226 I HN 0.579 nan 8.210 nan 0.000 0.461 227 N N 6.798 125.590 118.700 0.154 0.000 2.448 227 N HA 0.405 5.145 4.740 -0.000 0.000 0.250 227 N C 0.468 175.876 175.510 -0.169 0.000 1.136 227 N CA 0.268 53.336 53.050 0.031 0.000 0.953 227 N CB 1.195 39.737 38.487 0.091 0.000 1.251 227 N HN 1.006 nan 8.380 nan 0.000 0.502 228 G N 2.513 111.022 108.800 -0.485 0.000 2.337 228 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.197 228 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.197 228 G C -0.191 174.431 174.900 -0.463 0.000 1.238 228 G CA -0.014 44.291 45.100 -1.324 0.000 1.119 228 G HN 0.448 nan 8.290 nan 0.000 0.514 229 D N 0.057 120.298 120.400 -0.265 0.000 2.350 229 D HA 0.394 5.034 4.640 -0.000 0.000 0.213 229 D C 1.866 178.241 176.300 0.125 0.000 1.031 229 D CA 1.416 55.379 54.000 -0.062 0.000 0.861 229 D CB -0.043 40.773 40.800 0.027 0.000 0.926 229 D HN 2.242 nan 8.370 nan 0.000 0.520 230 G N 0.376 109.316 108.800 0.233 0.000 2.176 230 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 230 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 230 G C 0.859 175.923 174.900 0.273 0.000 0.979 230 G CA 0.212 45.506 45.100 0.323 0.000 0.641 230 G HN 0.317 nan 8.290 nan 0.000 0.530 231 E N 0.693 121.036 120.200 0.238 0.000 2.489 231 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 231 E C 0.938 177.708 176.600 0.283 0.000 1.057 231 E CA 0.433 56.982 56.400 0.248 0.000 0.866 231 E CB -0.018 29.818 29.700 0.226 0.000 0.916 231 E HN 0.467 nan 8.360 nan 0.000 0.500 232 T N 2.356 117.051 114.554 0.235 0.000 2.867 232 T HA 0.115 4.465 4.350 -0.000 0.000 0.297 232 T C 0.437 175.272 174.700 0.226 0.000 0.989 232 T CA 0.099 62.297 62.100 0.163 0.000 1.159 232 T CB 0.442 69.410 68.868 0.167 0.000 0.928 232 T HN 0.092 nan 8.240 nan 0.000 0.538 233 S N 4.628 120.504 115.700 0.293 0.000 2.537 233 S HA 0.818 5.288 4.470 -0.000 0.000 0.301 233 S C -0.606 174.051 174.600 0.096 0.000 1.092 233 S CA -1.202 57.148 58.200 0.249 0.000 1.048 233 S CB 1.837 65.212 63.200 0.291 0.000 1.053 233 S HN 0.504 nan 8.310 nan 0.000 0.501 234 R N 0.604 121.065 120.500 -0.066 0.000 2.808 234 R HA 0.439 4.779 4.340 -0.000 0.000 0.272 234 R C -1.613 174.496 176.300 -0.319 0.000 0.995 234 R CA -0.647 55.248 56.100 -0.343 0.000 0.917 234 R CB 1.508 31.221 30.300 -0.979 0.000 1.217 234 R HN 0.805 nan 8.270 nan 0.000 0.471 235 D N 2.008 122.289 120.400 -0.200 0.000 2.638 235 D HA 0.182 4.821 4.640 -0.000 0.000 0.245 235 D C -0.596 175.722 176.300 0.031 0.000 1.176 235 D CA -0.424 53.553 54.000 -0.038 0.000 0.996 235 D CB -0.310 40.467 40.800 -0.037 0.000 1.012 235 D HN 0.174 nan 8.370 nan 0.000 0.515 236 F N 1.304 121.383 119.950 0.215 0.000 2.590 236 F HA -0.012 4.515 4.527 -0.000 0.000 0.389 236 F C 1.262 177.334 175.800 0.453 0.000 1.049 236 F CA -0.237 57.950 58.000 0.312 0.000 1.199 236 F CB 0.274 39.356 39.000 0.138 0.000 1.058 236 F HN 0.173 nan 8.300 nan 0.000 0.556 237 C N 7.563 127.220 119.300 0.595 0.000 2.239 237 C HA 0.372 4.832 4.460 -0.000 0.000 0.323 237 C C -0.152 174.923 174.990 0.142 0.000 1.205 237 C CA -1.119 58.119 59.018 0.366 0.000 1.584 237 C CB -1.357 26.528 27.740 0.242 0.000 2.201 237 C HN 0.661 nan 8.230 nan 0.000 0.475 238 Y N 5.642 125.831 120.300 -0.184 0.000 2.712 238 Y HA 0.121 4.670 4.550 -0.000 0.000 0.333 238 Y C 1.133 176.768 175.900 -0.442 0.000 1.225 238 Y CA 0.333 57.998 58.100 -0.725 0.000 1.499 238 Y CB 0.362 38.524 38.460 -0.497 0.000 1.288 238 Y HN 0.811 nan 8.280 nan 0.000 0.575 239 I N 3.987 123.875 120.570 -1.137 0.000 2.147 239 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 239 I C 2.116 177.757 176.117 -0.793 0.000 1.059 239 I CA 2.373 63.140 61.300 -0.889 0.000 1.320 239 I CB -0.582 36.934 38.000 -0.807 0.000 1.021 239 I HN 0.868 nan 8.210 nan 0.000 0.415 240 E N 0.898 120.482 120.200 -1.027 0.000 2.130 240 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 240 E C 1.893 178.349 176.600 -0.240 0.000 0.998 240 E CA 1.927 58.013 56.400 -0.523 0.000 0.806 240 E CB -0.487 28.908 29.700 -0.508 0.000 0.738 240 E HN 0.642 nan 8.360 nan 0.000 0.459 241 N N -0.729 117.891 118.700 -0.133 0.000 2.188 241 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 241 N C 1.665 177.166 175.510 -0.013 0.000 1.018 241 N CA 1.690 54.766 53.050 0.042 0.000 0.858 241 N CB -0.548 38.043 38.487 0.173 0.000 0.989 241 N HN 0.209 nan 8.380 nan 0.000 0.426 242 T N 1.054 115.490 114.554 -0.197 0.000 2.821 242 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 242 T C 2.195 176.715 174.700 -0.299 0.000 1.046 242 T CA 0.452 62.368 62.100 -0.308 0.000 1.139 242 T CB -0.129 68.398 68.868 -0.568 0.000 0.871 242 T HN -0.044 nan 8.240 nan 0.000 0.454 243 V N 1.648 121.369 119.914 -0.323 0.000 2.343 243 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 243 V C 2.669 178.584 176.094 -0.298 0.000 1.051 243 V CA 1.967 64.097 62.300 -0.284 0.000 1.036 243 V CB -0.668 30.995 31.823 -0.267 0.000 0.654 243 V HN 0.527 nan 8.190 nan 0.000 0.451 244 Q N 0.146 119.686 119.800 -0.434 0.000 2.045 244 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 244 Q C 2.246 178.023 176.000 -0.371 0.000 0.991 244 Q CA 2.508 57.817 55.803 -0.825 0.000 0.851 244 Q CB -0.381 27.894 28.738 -0.773 0.000 0.911 244 Q HN 0.603 nan 8.270 nan 0.000 0.418 245 A N 1.231 123.945 122.820 -0.177 0.000 1.908 245 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 245 A C 1.938 179.438 177.584 -0.140 0.000 1.181 245 A CA 1.741 53.663 52.037 -0.193 0.000 0.627 245 A CB -0.907 17.897 19.000 -0.327 0.000 0.818 245 A HN 0.552 nan 8.150 nan 0.000 0.445 246 N N 0.095 118.736 118.700 -0.099 0.000 2.043 246 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 246 N C 1.793 177.331 175.510 0.047 0.000 1.037 246 N CA 1.808 54.845 53.050 -0.022 0.000 0.851 246 N CB -0.384 38.094 38.487 -0.015 0.000 1.027 246 N HN 0.511 nan 8.380 nan 0.000 0.422 247 L N 0.566 121.826 121.223 0.061 0.000 2.083 247 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 247 L C 2.355 179.320 176.870 0.158 0.000 1.083 247 L CA 0.627 55.601 54.840 0.224 0.000 0.752 247 L CB -0.484 41.710 42.059 0.225 0.000 0.899 247 L HN 0.126 nan 8.230 nan 0.000 0.433 248 L N 0.487 121.743 121.223 0.055 0.000 2.017 248 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 248 L C 2.783 179.611 176.870 -0.070 0.000 1.073 248 L CA 2.101 56.949 54.840 0.014 0.000 0.745 248 L CB -0.937 41.110 42.059 -0.021 0.000 0.894 248 L HN 0.164 nan 8.230 nan 0.000 0.432 249 A N -1.106 121.648 122.820 -0.110 0.000 1.930 249 A HA -0.089 4.230 4.320 -0.000 0.000 0.217 249 A C 2.397 179.897 177.584 -0.140 0.000 1.175 249 A CA 1.518 53.468 52.037 -0.144 0.000 0.627 249 A CB -0.915 17.998 19.000 -0.145 0.000 0.815 249 A HN 0.433 nan 8.150 nan 0.000 0.443 250 A N -0.467 122.269 122.820 -0.140 0.000 2.070 250 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 250 A C 1.947 179.136 177.584 -0.659 0.000 1.159 250 A CA 2.101 53.934 52.037 -0.339 0.000 0.656 250 A CB -0.776 18.067 19.000 -0.261 0.000 0.800 250 A HN 0.863 nan 8.150 nan 0.000 0.453 251 T N -3.695 110.612 114.554 -0.412 0.000 3.252 251 T HA 0.657 5.006 4.350 -0.000 0.000 0.286 251 T C 0.327 174.930 174.700 -0.162 0.000 1.013 251 T CA 0.271 62.150 62.100 -0.368 0.000 0.914 251 T CB -0.126 68.597 68.868 -0.242 0.000 1.131 251 T HN 0.544 nan 8.240 nan 0.000 0.529 252 A N 0.767 123.506 122.820 -0.135 0.000 2.332 252 A HA 0.773 5.093 4.320 -0.000 0.000 0.258 252 A C 1.003 178.560 177.584 -0.045 0.000 1.087 252 A CA -0.204 51.789 52.037 -0.073 0.000 0.802 252 A CB -0.209 18.746 19.000 -0.076 0.000 1.042 252 A HN 0.610 nan 8.150 nan 0.000 0.489 253 G N -0.716 108.075 108.800 -0.017 0.000 2.636 253 G HA2 0.364 4.324 3.960 -0.000 0.000 0.246 253 G HA3 0.364 4.324 3.960 -0.000 0.000 0.246 253 G C 0.854 175.759 174.900 0.007 0.000 1.216 253 G CA -0.483 44.616 45.100 -0.001 0.000 0.854 253 G HN 0.720 nan 8.290 nan 0.000 0.572 254 L N 0.137 121.365 121.223 0.010 0.000 2.081 254 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 254 L C 2.328 179.215 176.870 0.027 0.000 1.080 254 L CA 1.321 56.169 54.840 0.014 0.000 0.754 254 L CB -0.271 41.796 42.059 0.013 0.000 0.893 254 L HN 0.502 nan 8.230 nan 0.000 0.433 255 D N 0.227 120.646 120.400 0.031 0.000 2.265 255 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 255 D C 1.888 178.227 176.300 0.066 0.000 0.977 255 D CA 1.437 55.461 54.000 0.041 0.000 0.871 255 D CB 0.143 40.966 40.800 0.039 0.000 0.925 255 D HN 0.404 nan 8.370 nan 0.000 0.485 256 A N 0.203 123.070 122.820 0.078 0.000 2.267 256 A HA 0.118 4.438 4.320 -0.000 0.000 0.213 256 A C 1.232 178.914 177.584 0.164 0.000 1.192 256 A CA -0.134 51.992 52.037 0.148 0.000 0.851 256 A CB 0.255 19.319 19.000 0.107 0.000 0.881 256 A HN -0.040 nan 8.150 nan 0.000 0.494 257 R N -0.661 119.892 120.500 0.088 0.000 2.652 257 R HA 0.262 4.602 4.340 -0.000 0.000 0.272 257 R C 0.638 176.983 176.300 0.076 0.000 1.162 257 R CA 0.306 56.451 56.100 0.075 0.000 1.199 257 R CB -0.116 30.200 30.300 0.027 0.000 1.166 257 R HN 0.369 nan 8.270 nan 0.000 0.597 258 N N 0.238 118.983 118.700 0.076 0.000 2.698 258 N HA -0.248 4.492 4.740 -0.000 0.000 0.258 258 N C -1.519 174.020 175.510 0.048 0.000 0.978 258 N CA 0.822 53.919 53.050 0.078 0.000 0.777 258 N CB -0.327 38.194 38.487 0.056 0.000 0.907 258 N HN 0.430 nan 8.380 nan 0.000 0.543 259 Q N -0.781 119.048 119.800 0.047 0.000 2.379 259 Q HA 0.681 5.021 4.340 -0.000 0.000 0.278 259 Q C -1.232 174.674 176.000 -0.157 0.000 1.068 259 Q CA -0.741 54.998 55.803 -0.106 0.000 0.816 259 Q CB 2.085 30.713 28.738 -0.183 0.000 1.387 259 Q HN 0.291 nan 8.270 nan 0.000 0.413 260 V N -0.108 119.619 119.914 -0.311 0.000 2.581 260 V HA 0.793 4.912 4.120 -0.000 0.000 0.303 260 V C -1.310 174.542 176.094 -0.403 0.000 1.041 260 V CA -0.452 61.717 62.300 -0.218 0.000 0.907 260 V CB 1.285 33.041 31.823 -0.112 0.000 0.994 260 V HN 0.729 nan 8.190 nan 0.000 0.442 261 Y N 1.415 121.679 120.300 -0.059 0.000 2.545 261 Y HA 0.562 5.112 4.550 -0.000 0.000 0.348 261 Y C 0.232 176.152 175.900 0.032 0.000 1.002 261 Y CA -1.054 57.033 58.100 -0.021 0.000 1.039 261 Y CB 1.947 40.364 38.460 -0.071 0.000 1.271 261 Y HN 0.602 nan 8.280 nan 0.000 0.467 262 N N 2.459 121.314 118.700 0.259 0.000 2.472 262 N HA 0.320 5.060 4.740 -0.000 0.000 0.277 262 N C -1.173 174.432 175.510 0.158 0.000 1.081 262 N CA -0.083 53.171 53.050 0.341 0.000 0.973 262 N CB 1.047 39.694 38.487 0.266 0.000 1.105 262 N HN 0.426 nan 8.380 nan 0.000 0.470 263 I N 1.896 122.613 120.570 0.246 0.000 2.437 263 I HA 0.546 4.715 4.170 -0.000 0.000 0.279 263 I C 0.242 176.470 176.117 0.184 0.000 1.028 263 I CA -0.515 60.804 61.300 0.031 0.000 1.142 263 I CB 0.157 38.158 38.000 0.002 0.000 1.266 263 I HN 0.501 nan 8.210 nan 0.000 0.461 264 A N 5.258 128.150 122.820 0.120 0.000 3.251 264 A HA 0.675 4.994 4.320 -0.000 0.000 0.303 264 A C 0.086 177.778 177.584 0.180 0.000 1.144 264 A CA 0.241 52.347 52.037 0.115 0.000 0.606 264 A CB 0.816 19.712 19.000 -0.172 0.000 1.494 264 A HN 0.480 nan 8.150 nan 0.000 0.653 265 V N -2.916 117.060 119.914 0.103 0.000 3.477 265 V HA 0.577 4.697 4.120 -0.000 0.000 0.297 265 V C 1.136 177.248 176.094 0.030 0.000 1.433 265 V CA 1.126 63.481 62.300 0.092 0.000 1.052 265 V CB -0.099 31.796 31.823 0.119 0.000 0.895 265 V HN 2.817 nan 8.190 nan 0.000 0.438 266 G N -0.050 108.732 108.800 -0.030 0.000 2.147 266 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.244 266 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.244 266 G C 0.488 175.375 174.900 -0.022 0.000 1.005 266 G CA 0.246 45.313 45.100 -0.056 0.000 0.713 266 G HN 1.500 nan 8.290 nan 0.000 0.515 267 G N -1.023 107.783 108.800 0.010 0.000 2.471 267 G HA2 0.704 4.663 3.960 -0.000 0.000 0.332 267 G HA3 0.704 4.663 3.960 -0.000 0.000 0.332 267 G C -0.308 174.618 174.900 0.044 0.000 1.176 267 G CA -0.472 44.654 45.100 0.043 0.000 0.949 267 G HN 0.636 nan 8.290 nan 0.000 0.488 268 R N 0.091 120.626 120.500 0.058 0.000 2.409 268 R HA 0.539 4.879 4.340 -0.000 0.000 0.313 268 R C -1.263 175.108 176.300 0.118 0.000 0.953 268 R CA -0.367 55.771 56.100 0.064 0.000 0.849 268 R CB 1.304 31.621 30.300 0.027 0.000 1.171 268 R HN 0.429 nan 8.270 nan 0.000 0.458 269 T N 3.070 117.726 114.554 0.171 0.000 2.815 269 T HA 0.206 4.555 4.350 -0.000 0.000 0.289 269 T C -0.296 174.578 174.700 0.289 0.000 1.000 269 T CA -0.630 61.626 62.100 0.260 0.000 0.958 269 T CB 1.409 70.530 68.868 0.421 0.000 0.944 269 T HN 0.700 nan 8.240 nan 0.000 0.442 270 S N 3.378 119.230 115.700 0.254 0.000 2.592 270 S HA 0.330 4.799 4.470 -0.000 0.000 0.271 270 S C 1.505 176.299 174.600 0.324 0.000 1.326 270 S CA -0.844 57.519 58.200 0.271 0.000 1.024 270 S CB 0.417 63.761 63.200 0.240 0.000 0.921 270 S HN 0.623 nan 8.310 nan 0.000 0.527 271 L N 1.313 122.734 121.223 0.330 0.000 2.127 271 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 271 L C 2.248 179.384 176.870 0.443 0.000 1.089 271 L CA 1.008 56.077 54.840 0.381 0.000 0.757 271 L CB -0.659 41.623 42.059 0.371 0.000 0.899 271 L HN 0.695 nan 8.230 nan 0.000 0.434 272 N N -0.395 118.525 118.700 0.367 0.000 2.188 272 N HA -0.213 4.527 4.740 -0.000 0.000 0.184 272 N C 1.797 177.577 175.510 0.450 0.000 1.018 272 N CA 0.995 54.264 53.050 0.365 0.000 0.858 272 N CB -0.099 38.590 38.487 0.337 0.000 0.989 272 N HN 0.463 nan 8.380 nan 0.000 0.426 273 Q N 0.415 120.438 119.800 0.373 0.000 2.079 273 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 273 Q C 2.058 178.246 176.000 0.313 0.000 0.974 273 Q CA 0.745 56.757 55.803 0.350 0.000 0.840 273 Q CB -0.046 28.837 28.738 0.242 0.000 0.898 273 Q HN 0.164 nan 8.270 nan 0.000 0.430 274 L N 0.464 121.845 121.223 0.264 0.000 2.042 274 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 274 L C 2.080 179.062 176.870 0.186 0.000 1.076 274 L CA 1.812 56.733 54.840 0.134 0.000 0.749 274 L CB -0.855 41.223 42.059 0.031 0.000 0.893 274 L HN 0.368 nan 8.230 nan 0.000 0.432 275 F N -0.420 119.609 119.950 0.132 0.000 2.063 275 F HA -0.331 4.196 4.527 -0.000 0.000 0.298 275 F C 1.954 177.555 175.800 -0.332 0.000 1.109 275 F CA 2.027 59.889 58.000 -0.230 0.000 1.212 275 F CB -0.480 38.163 39.000 -0.596 0.000 0.973 275 F HN 0.114 nan 8.300 nan 0.000 0.480 276 F N 0.157 120.193 119.950 0.143 0.000 2.259 276 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 276 F C 2.479 178.247 175.800 -0.054 0.000 1.088 276 F CA 0.850 58.867 58.000 0.029 0.000 1.358 276 F CB -1.389 37.701 39.000 0.149 0.000 1.040 276 F HN 0.075 nan 8.300 nan 0.000 0.505 277 A N 0.463 123.353 122.820 0.117 0.000 1.877 277 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 277 A C 2.244 179.787 177.584 -0.069 0.000 1.186 277 A CA 1.430 53.484 52.037 0.028 0.000 0.620 277 A CB -1.036 17.963 19.000 -0.002 0.000 0.822 277 A HN 0.357 nan 8.150 nan 0.000 0.443 278 L N -1.229 119.903 121.223 -0.152 0.000 2.027 278 L HA -0.156 4.183 4.340 -0.000 0.000 0.206 278 L C 2.833 179.551 176.870 -0.254 0.000 1.074 278 L CA 1.716 56.427 54.840 -0.214 0.000 0.745 278 L CB -0.572 41.333 42.059 -0.255 0.000 0.898 278 L HN 0.455 nan 8.230 nan 0.000 0.433 279 R N 0.411 120.688 120.500 -0.372 0.000 2.070 279 R HA -0.188 4.152 4.340 -0.000 0.000 0.233 279 R C 1.902 178.117 176.300 -0.142 0.000 1.137 279 R CA 2.098 57.990 56.100 -0.347 0.000 0.945 279 R CB -0.190 29.826 30.300 -0.474 0.000 0.845 279 R HN 0.323 nan 8.270 nan 0.000 0.430 280 D N -0.637 119.730 120.400 -0.055 0.000 2.144 280 D HA -0.098 4.541 4.640 -0.000 0.000 0.199 280 D C 1.733 178.022 176.300 -0.018 0.000 0.984 280 D CA 1.492 55.493 54.000 0.001 0.000 0.834 280 D CB -0.572 40.257 40.800 0.048 0.000 0.955 280 D HN 0.509 nan 8.370 nan 0.000 0.465 281 G N 0.769 109.547 108.800 -0.037 0.000 2.440 281 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 281 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 281 G C 1.774 176.657 174.900 -0.028 0.000 1.154 281 G CA 0.303 45.387 45.100 -0.026 0.000 0.767 281 G HN 0.258 nan 8.290 nan 0.000 0.552 282 L N 0.574 121.759 121.223 -0.062 0.000 2.141 282 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 282 L C 3.355 180.202 176.870 -0.039 0.000 1.094 282 L CA 0.788 55.594 54.840 -0.057 0.000 0.763 282 L CB -0.281 41.711 42.059 -0.113 0.000 0.908 282 L HN 0.306 nan 8.230 nan 0.000 0.437 283 A N -0.176 122.620 122.820 -0.040 0.000 1.972 283 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 283 A C 2.107 179.690 177.584 -0.003 0.000 1.169 283 A CA 1.364 53.389 52.037 -0.020 0.000 0.635 283 A CB -0.356 18.639 19.000 -0.009 0.000 0.810 283 A HN 0.439 nan 8.150 nan 0.000 0.446 284 E N 0.033 120.233 120.200 0.000 0.000 2.338 284 E HA -0.092 4.257 4.350 -0.000 0.000 0.197 284 E C 0.486 177.091 176.600 0.009 0.000 1.007 284 E CA 0.608 57.013 56.400 0.008 0.000 0.849 284 E CB -0.098 29.609 29.700 0.011 0.000 0.774 284 E HN 0.567 nan 8.360 nan 0.000 0.506 285 N N -0.175 118.529 118.700 0.006 0.000 2.235 285 N HA 0.046 4.786 4.740 -0.000 0.000 0.209 285 N C 0.497 176.009 175.510 0.004 0.000 1.122 285 N CA 0.592 53.647 53.050 0.009 0.000 0.845 285 N CB 1.563 40.060 38.487 0.017 0.000 1.004 285 N HN 0.168 nan 8.380 nan 0.000 0.499 286 G N 0.586 109.387 108.800 0.002 0.000 2.171 286 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.238 286 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.238 286 G C -0.352 174.545 174.900 -0.005 0.000 1.039 286 G CA -0.140 44.961 45.100 0.001 0.000 0.759 286 G HN 0.165 nan 8.290 nan 0.000 0.501 287 V N 1.522 121.428 119.914 -0.014 0.000 2.376 287 V HA 0.668 4.788 4.120 -0.000 0.000 0.287 287 V C 0.589 176.656 176.094 -0.044 0.000 1.015 287 V CA -0.172 62.113 62.300 -0.025 0.000 0.834 287 V CB 1.697 33.499 31.823 -0.035 0.000 1.001 287 V HN 0.929 nan 8.190 nan 0.000 0.428 288 S N 4.859 120.527 115.700 -0.053 0.000 2.480 288 S HA 0.732 5.202 4.470 -0.000 0.000 0.286 288 S C -1.060 173.400 174.600 -0.234 0.000 1.180 288 S CA -0.568 57.538 58.200 -0.157 0.000 1.075 288 S CB 1.136 64.291 63.200 -0.074 0.000 0.996 288 S HN 0.669 nan 8.310 nan 0.000 0.487 289 Y N 2.523 122.480 120.300 -0.572 0.000 2.361 289 Y HA 0.390 4.940 4.550 -0.000 0.000 0.328 289 Y C -0.036 175.521 175.900 -0.572 0.000 1.044 289 Y CA -0.768 57.050 58.100 -0.470 0.000 1.085 289 Y CB 1.316 39.582 38.460 -0.324 0.000 1.194 289 Y HN 0.938 nan 8.280 nan 0.000 0.438 290 H N 4.248 123.069 119.070 -0.415 0.000 2.784 290 H HA 0.323 4.879 4.556 -0.000 0.000 0.273 290 H C 0.096 175.225 175.328 -0.332 0.000 1.112 290 H CA -0.170 55.728 56.048 -0.250 0.000 1.162 290 H CB 0.713 30.385 29.762 -0.151 0.000 1.586 290 H HN 0.437 nan 8.280 nan 0.000 0.548 291 R N 2.276 122.370 120.500 -0.676 0.000 2.539 291 R HA 0.106 4.446 4.340 -0.000 0.000 0.275 291 R C 0.658 176.905 176.300 -0.087 0.000 1.077 291 R CA -0.174 55.661 56.100 -0.441 0.000 1.097 291 R CB 1.267 31.186 30.300 -0.634 0.000 1.018 291 R HN 0.463 nan 8.270 nan 0.000 0.483 292 E N 3.939 124.096 120.200 -0.072 0.000 2.283 292 E HA 0.346 4.696 4.350 -0.000 0.000 0.267 292 E C -2.269 174.154 176.600 -0.296 0.000 1.045 292 E CA -2.147 54.185 56.400 -0.114 0.000 0.884 292 E CB 0.855 30.502 29.700 -0.088 0.000 1.106 292 E HN 0.266 nan 8.360 nan 0.000 0.408 293 P HA 0.028 nan 4.420 nan 0.000 0.275 293 P C -0.503 176.390 177.300 -0.679 0.000 1.227 293 P CA -0.384 62.164 63.100 -0.920 0.000 0.781 293 P CB 0.965 31.703 31.700 -1.603 0.000 0.906 294 V N 4.641 124.221 119.914 -0.556 0.000 2.348 294 V HA 0.150 4.270 4.120 -0.000 0.000 0.270 294 V C -0.103 175.850 176.094 -0.235 0.000 1.037 294 V CA -0.427 61.709 62.300 -0.274 0.000 0.872 294 V CB -0.564 31.181 31.823 -0.129 0.000 1.002 294 V HN 0.380 nan 8.190 nan 0.000 0.464 295 Y N 5.723 125.996 120.300 -0.044 0.000 2.359 295 Y HA 0.568 5.117 4.550 -0.000 0.000 0.334 295 Y C 0.887 176.780 175.900 -0.012 0.000 1.058 295 Y CA -0.304 57.772 58.100 -0.040 0.000 1.244 295 Y CB 0.717 39.127 38.460 -0.083 0.000 1.187 295 Y HN 0.663 nan 8.280 nan 0.000 0.510 296 R N 0.577 121.142 120.500 0.108 0.000 2.987 296 R HA 0.519 4.859 4.340 -0.000 0.000 0.248 296 R C -1.220 175.060 176.300 -0.034 0.000 1.264 296 R CA -1.166 54.960 56.100 0.043 0.000 1.026 296 R CB 0.806 31.120 30.300 0.024 0.000 1.286 296 R HN 0.356 nan 8.270 nan 0.000 0.483 297 D N 0.592 120.980 120.400 -0.020 0.000 2.400 297 D HA 0.061 4.701 4.640 -0.000 0.000 0.238 297 D C -0.118 176.170 176.300 -0.020 0.000 1.157 297 D CA 0.508 54.500 54.000 -0.014 0.000 0.889 297 D CB 0.365 41.206 40.800 0.068 0.000 1.199 297 D HN 0.153 nan 8.370 nan 0.000 0.436 298 F N 0.621 120.610 119.950 0.066 0.000 2.589 298 F HA 0.013 4.540 4.527 -0.000 0.000 0.352 298 F C 1.695 177.526 175.800 0.051 0.000 1.168 298 F CA 0.320 58.357 58.000 0.062 0.000 1.353 298 F CB 0.350 39.376 39.000 0.043 0.000 1.116 298 F HN 0.030 nan 8.300 nan 0.000 0.608 299 R N 1.565 122.208 120.500 0.239 0.000 2.404 299 R HA 0.133 4.473 4.340 -0.000 0.000 0.291 299 R C -0.174 176.205 176.300 0.132 0.000 1.025 299 R CA -0.762 55.428 56.100 0.149 0.000 0.991 299 R CB 0.741 31.110 30.300 0.116 0.000 1.053 299 R HN 0.536 nan 8.270 nan 0.000 0.479 300 E N 1.638 121.896 120.200 0.096 0.000 2.392 300 E HA 0.068 4.417 4.350 -0.000 0.000 0.264 300 E C 0.258 176.892 176.600 0.056 0.000 1.024 300 E CA 1.204 57.645 56.400 0.070 0.000 0.903 300 E CB 0.981 30.716 29.700 0.059 0.000 0.963 300 E HN 0.869 nan 8.360 nan 0.000 0.432 301 G N 3.867 112.692 108.800 0.041 0.000 2.198 301 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 301 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 301 G C -0.031 174.891 174.900 0.038 0.000 1.025 301 G CA 0.678 45.799 45.100 0.035 0.000 0.769 301 G HN 0.553 nan 8.290 nan 0.000 0.507 302 D N -0.615 119.811 120.400 0.042 0.000 2.163 302 D HA 0.567 5.207 4.640 -0.000 0.000 0.248 302 D C 0.551 176.865 176.300 0.024 0.000 1.035 302 D CA -0.405 53.623 54.000 0.047 0.000 0.872 302 D CB 1.675 42.528 40.800 0.088 0.000 1.183 302 D HN 0.155 nan 8.370 nan 0.000 0.445 303 V N 4.171 124.098 119.914 0.022 0.000 2.686 303 V HA 0.286 4.406 4.120 -0.000 0.000 0.295 303 V C 1.415 177.494 176.094 -0.026 0.000 1.057 303 V CA -0.557 61.747 62.300 0.006 0.000 1.012 303 V CB 1.456 33.298 31.823 0.032 0.000 1.006 303 V HN 0.560 nan 8.190 nan 0.000 0.477 304 R N 1.912 122.358 120.500 -0.090 0.000 2.056 304 R HA 0.028 4.368 4.340 -0.000 0.000 0.227 304 R C 0.621 176.713 176.300 -0.347 0.000 1.149 304 R CA 1.527 57.475 56.100 -0.252 0.000 0.937 304 R CB -0.046 30.048 30.300 -0.343 0.000 0.835 304 R HN 0.793 nan 8.270 nan 0.000 0.430 305 H N -1.769 117.327 119.070 0.044 0.000 2.622 305 H HA 0.486 5.042 4.556 -0.000 0.000 0.363 305 H C -1.110 174.247 175.328 0.049 0.000 1.151 305 H CA -0.701 55.373 56.048 0.043 0.000 1.184 305 H CB 1.986 31.768 29.762 0.034 0.000 1.643 305 H HN 0.161 nan 8.280 nan 0.000 0.531 306 S N 2.945 118.760 115.700 0.191 0.000 2.673 306 S HA 0.377 4.847 4.470 -0.000 0.000 0.256 306 S C -1.349 173.337 174.600 0.144 0.000 1.141 306 S CA -0.627 57.682 58.200 0.183 0.000 1.109 306 S CB 0.097 63.416 63.200 0.198 0.000 1.101 306 S HN 0.489 nan 8.310 nan 0.000 0.471 307 L N 4.465 125.729 121.223 0.068 0.000 2.365 307 L HA 0.921 5.260 4.340 -0.000 0.000 0.273 307 L C -0.364 176.397 176.870 -0.183 0.000 1.000 307 L CA -0.550 54.258 54.840 -0.054 0.000 0.819 307 L CB 1.776 43.807 42.059 -0.046 0.000 1.284 307 L HN 0.751 nan 8.230 nan 0.000 0.418 308 A N 2.692 125.268 122.820 -0.407 0.000 2.324 308 A HA 0.452 4.772 4.320 -0.000 0.000 0.330 308 A C -1.130 176.295 177.584 -0.265 0.000 1.165 308 A CA -0.580 51.121 52.037 -0.561 0.000 0.813 308 A CB 1.196 19.379 19.000 -1.363 0.000 1.197 308 A HN 0.673 nan 8.150 nan 0.000 0.484 309 D N 2.530 122.836 120.400 -0.156 0.000 2.359 309 D HA 0.293 4.933 4.640 -0.000 0.000 0.230 309 D C 0.723 177.015 176.300 -0.013 0.000 1.118 309 D CA -0.344 53.620 54.000 -0.059 0.000 0.844 309 D CB 0.651 41.435 40.800 -0.026 0.000 1.059 309 D HN 0.475 nan 8.370 nan 0.000 0.493 310 I N 1.159 121.741 120.570 0.020 0.000 3.861 310 I HA 0.053 4.223 4.170 -0.000 0.000 0.329 310 I C 1.516 177.717 176.117 0.140 0.000 1.321 310 I CA -0.301 61.063 61.300 0.108 0.000 1.126 310 I CB -0.075 38.049 38.000 0.207 0.000 1.018 310 I HN 0.135 nan 8.210 nan 0.000 0.407 311 S N 1.471 117.225 115.700 0.090 0.000 2.400 311 S HA -0.254 4.216 4.470 -0.000 0.000 0.232 311 S C 2.017 176.688 174.600 0.118 0.000 1.025 311 S CA 1.424 59.677 58.200 0.088 0.000 0.993 311 S CB -0.415 62.818 63.200 0.055 0.000 0.808 311 S HN 0.669 nan 8.310 nan 0.000 0.478 312 K N 1.601 122.082 120.400 0.135 0.000 2.057 312 K HA 0.047 4.367 4.320 -0.000 0.000 0.206 312 K C 2.290 179.078 176.600 0.313 0.000 1.050 312 K CA 1.082 57.476 56.287 0.178 0.000 0.935 312 K CB -0.563 32.012 32.500 0.125 0.000 0.715 312 K HN 0.451 nan 8.250 nan 0.000 0.439 313 A N 0.867 123.877 122.820 0.318 0.000 1.929 313 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 313 A C 2.261 179.952 177.584 0.177 0.000 1.176 313 A CA 1.499 53.661 52.037 0.209 0.000 0.628 313 A CB -0.571 18.467 19.000 0.063 0.000 0.816 313 A HN 0.452 nan 8.150 nan 0.000 0.444 314 A N -0.270 122.679 122.820 0.214 0.000 1.930 314 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 314 A C 2.124 179.768 177.584 0.101 0.000 1.175 314 A CA 1.871 53.999 52.037 0.150 0.000 0.627 314 A CB -0.353 18.709 19.000 0.103 0.000 0.815 314 A HN 0.519 nan 8.150 nan 0.000 0.443 315 K N -0.555 119.911 120.400 0.109 0.000 2.031 315 K HA 0.092 4.411 4.320 -0.000 0.000 0.205 315 K C 1.705 178.362 176.600 0.093 0.000 1.049 315 K CA 1.089 57.430 56.287 0.090 0.000 0.939 315 K CB -0.178 32.375 32.500 0.088 0.000 0.717 315 K HN 0.454 nan 8.250 nan 0.000 0.438 316 L N 0.254 121.559 121.223 0.136 0.000 2.416 316 L HA -0.003 4.337 4.340 -0.000 0.000 0.216 316 L C 1.345 178.237 176.870 0.036 0.000 1.098 316 L CA 0.131 55.051 54.840 0.133 0.000 0.840 316 L CB 0.206 42.440 42.059 0.292 0.000 0.981 316 L HN 0.152 nan 8.230 nan 0.000 0.462 317 L N -1.041 120.161 121.223 -0.035 0.000 2.701 317 L HA 0.349 4.688 4.340 -0.000 0.000 0.238 317 L C 1.454 178.325 176.870 0.001 0.000 1.106 317 L CA 0.669 55.449 54.840 -0.101 0.000 0.898 317 L CB -0.089 41.793 42.059 -0.295 0.000 1.188 317 L HN 0.238 nan 8.230 nan 0.000 0.508 318 G N -0.665 108.162 108.800 0.045 0.000 2.153 318 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.252 318 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.252 318 G C 0.247 175.197 174.900 0.085 0.000 0.994 318 G CA 0.295 45.430 45.100 0.058 0.000 0.698 318 G HN 0.282 nan 8.290 nan 0.000 0.521 319 Y N 0.638 120.912 120.300 -0.044 0.000 2.721 319 Y HA 0.333 4.883 4.550 -0.000 0.000 0.329 319 Y C 0.434 176.322 175.900 -0.020 0.000 1.211 319 Y CA -0.135 57.934 58.100 -0.053 0.000 1.512 319 Y CB 0.448 38.863 38.460 -0.075 0.000 1.249 319 Y HN 0.897 nan 8.280 nan 0.000 0.549 320 A N 9.422 131.954 122.820 -0.479 0.000 2.984 320 A HA 0.382 4.702 4.320 -0.000 0.000 0.320 320 A C -2.868 174.422 177.584 -0.491 0.000 1.142 320 A CA -1.423 50.357 52.037 -0.428 0.000 0.772 320 A CB -0.010 18.895 19.000 -0.159 0.000 1.195 320 A HN 0.597 nan 8.150 nan 0.000 0.459 321 P HA 0.118 nan 4.420 nan 0.000 0.267 321 P C -0.166 177.032 177.300 -0.170 0.000 1.205 321 P CA 0.167 63.037 63.100 -0.384 0.000 0.765 321 P CB 0.843 32.347 31.700 -0.326 0.000 0.828 322 K N 2.366 122.710 120.400 -0.093 0.000 2.514 322 K HA 0.228 4.548 4.320 -0.000 0.000 0.207 322 K C -0.819 175.526 176.600 -0.425 0.000 1.035 322 K CA -0.490 55.653 56.287 -0.240 0.000 1.113 322 K CB 0.042 32.358 32.500 -0.307 0.000 0.846 322 K HN 0.280 nan 8.250 nan 0.000 0.491 323 Y N 2.247 122.564 120.300 0.028 0.000 2.349 323 Y HA 0.163 4.713 4.550 -0.000 0.000 0.324 323 Y C -0.636 175.311 175.900 0.079 0.000 1.005 323 Y CA -1.692 56.437 58.100 0.050 0.000 1.240 323 Y CB 1.115 39.653 38.460 0.129 0.000 1.117 323 Y HN 0.242 nan 8.280 nan 0.000 0.463 324 D N -0.287 120.215 120.400 0.171 0.000 2.411 324 D HA 0.172 4.811 4.640 -0.000 0.000 0.251 324 D C 0.972 177.421 176.300 0.248 0.000 1.201 324 D CA -0.513 53.595 54.000 0.179 0.000 0.996 324 D CB 0.802 41.666 40.800 0.107 0.000 1.101 324 D HN 0.201 nan 8.370 nan 0.000 0.504 325 V N 0.223 120.301 119.914 0.274 0.000 2.332 325 V HA -0.272 3.847 4.120 -0.000 0.000 0.248 325 V C 2.453 178.667 176.094 0.200 0.000 1.055 325 V CA 2.235 64.727 62.300 0.320 0.000 1.038 325 V CB -0.988 30.952 31.823 0.194 0.000 0.651 325 V HN 0.619 nan 8.190 nan 0.000 0.450 326 S N 0.221 115.992 115.700 0.118 0.000 2.359 326 S HA -0.240 4.229 4.470 -0.000 0.000 0.223 326 S C 2.256 176.890 174.600 0.057 0.000 1.039 326 S CA 1.693 59.934 58.200 0.069 0.000 1.042 326 S CB -0.623 62.610 63.200 0.054 0.000 0.915 326 S HN 0.687 nan 8.310 nan 0.000 0.439 327 A N 1.347 124.203 122.820 0.060 0.000 1.877 327 A HA 0.034 4.353 4.320 -0.000 0.000 0.216 327 A C 2.355 179.874 177.584 -0.109 0.000 1.186 327 A CA 1.865 53.919 52.037 0.030 0.000 0.620 327 A CB -1.482 17.582 19.000 0.106 0.000 0.822 327 A HN 0.535 nan 8.150 nan 0.000 0.443 328 G N -0.669 108.026 108.800 -0.175 0.000 2.418 328 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 328 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 328 G C 1.516 176.424 174.900 0.013 0.000 1.158 328 G CA 1.233 45.986 45.100 -0.579 0.000 0.771 328 G HN 0.321 nan 8.290 nan 0.000 0.545 329 V N 1.509 121.547 119.914 0.207 0.000 2.343 329 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 329 V C 3.325 179.463 176.094 0.073 0.000 1.051 329 V CA 1.996 64.376 62.300 0.134 0.000 1.036 329 V CB -0.771 31.050 31.823 -0.002 0.000 0.654 329 V HN 0.480 nan 8.190 nan 0.000 0.451 330 A N -0.419 122.419 122.820 0.030 0.000 1.933 330 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 330 A C 2.191 179.798 177.584 0.038 0.000 1.175 330 A CA 1.773 53.827 52.037 0.027 0.000 0.628 330 A CB -0.466 18.544 19.000 0.017 0.000 0.814 330 A HN 0.516 nan 8.150 nan 0.000 0.444 331 L N -1.227 119.989 121.223 -0.012 0.000 2.179 331 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 331 L C 3.016 179.963 176.870 0.128 0.000 1.096 331 L CA 0.810 55.657 54.840 0.012 0.000 0.779 331 L CB -0.406 41.576 42.059 -0.129 0.000 0.922 331 L HN 0.428 nan 8.230 nan 0.000 0.443 332 A N -0.256 122.675 122.820 0.184 0.000 1.872 332 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 332 A C 2.291 180.134 177.584 0.433 0.000 1.187 332 A CA 1.071 53.314 52.037 0.343 0.000 0.614 332 A CB -0.327 18.944 19.000 0.451 0.000 0.826 332 A HN 0.191 nan 8.150 nan 0.000 0.442 333 M N -0.372 119.400 119.600 0.288 0.000 2.103 333 M HA -0.155 4.324 4.480 -0.000 0.000 0.255 333 M C -0.273 176.177 176.300 0.249 0.000 1.074 333 M CA 2.005 57.449 55.300 0.241 0.000 1.090 333 M CB -2.673 29.988 32.600 0.100 0.000 1.325 333 M HN 0.148 nan 8.290 nan 0.000 0.403 334 P HA -0.186 nan 4.420 nan 0.000 0.216 334 P C 1.473 178.870 177.300 0.162 0.000 1.150 334 P CA 1.252 64.439 63.100 0.144 0.000 0.837 334 P CB -0.348 31.423 31.700 0.119 0.000 0.786 335 W N -0.703 120.624 121.300 0.045 0.000 2.335 335 W HA -0.235 4.425 4.660 -0.000 0.000 0.311 335 W C 1.990 178.467 176.519 -0.070 0.000 1.213 335 W CA 1.549 58.864 57.345 -0.049 0.000 1.274 335 W CB -1.094 28.274 29.460 -0.153 0.000 1.148 335 W HN -0.071 nan 8.180 nan 0.000 0.498 336 Y N 0.125 120.607 120.300 0.303 0.000 2.224 336 Y HA -0.211 4.339 4.550 -0.000 0.000 0.289 336 Y C 2.361 178.264 175.900 0.005 0.000 1.146 336 Y CA 1.907 60.105 58.100 0.164 0.000 1.182 336 Y CB -0.792 37.813 38.460 0.242 0.000 0.983 336 Y HN -0.055 nan 8.280 nan 0.000 0.524 337 I N -0.686 119.961 120.570 0.128 0.000 2.286 337 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 337 I C 2.086 178.167 176.117 -0.060 0.000 1.115 337 I CA 1.456 62.776 61.300 0.033 0.000 1.392 337 I CB -0.339 37.678 38.000 0.030 0.000 1.065 337 I HN 0.273 nan 8.210 nan 0.000 0.418 338 M N -0.723 118.797 119.600 -0.132 0.000 2.254 338 M HA -0.155 4.325 4.480 -0.000 0.000 0.265 338 M C 2.245 178.385 176.300 -0.267 0.000 1.066 338 M CA 1.632 56.812 55.300 -0.199 0.000 1.123 338 M CB -0.333 32.127 32.600 -0.234 0.000 1.388 338 M HN 0.173 nan 8.290 nan 0.000 0.425 339 F N 1.245 120.844 119.950 -0.585 0.000 2.206 339 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 339 F C 1.709 177.323 175.800 -0.310 0.000 1.090 339 F CA 1.455 59.085 58.000 -0.618 0.000 1.323 339 F CB 0.010 38.395 39.000 -1.025 0.000 1.028 339 F HN -0.044 nan 8.300 nan 0.000 0.492 340 L N -0.849 120.245 121.223 -0.216 0.000 2.298 340 L HA 0.055 4.395 4.340 -0.000 0.000 0.209 340 L C 1.279 178.041 176.870 -0.180 0.000 1.084 340 L CA 0.176 54.887 54.840 -0.216 0.000 0.816 340 L CB -0.705 41.328 42.059 -0.043 0.000 0.967 340 L HN -0.046 nan 8.230 nan 0.000 0.460 341 K N 0.000 120.318 120.400 -0.136 0.000 2.780 341 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 341 K CA 0.000 56.221 56.287 -0.109 0.000 0.838 341 K CB 0.000 32.421 32.500 -0.131 0.000 1.064 341 K HN 0.000 nan 8.250 nan 0.000 0.543