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 1abf_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKLGFLVKQ PEEPWFQTEW KFADKAGKDL GFEVIKIAVP DGEKTLNAID DATA SEQUENCE SLAASGAKGF VICTPDPKLG SAIVAKARGY DMKVIAVDDQ FVNAKGKPMD DATA SEQUENCE TVPLVMMAAT KIGERQGQEL YKEMQKRGWD VKESAVMAIT ANELDTARRR DATA SEQUENCE TTGSMDALKA AGFPEKQIYQ VPTKSNDIPG AFDAANSMLV QHPEVKHWLI DATA SEQUENCE VGMNDSTVLG GVRATEGQGF KAADIIGIGI NGVDAVSELS KAQATGFYGS DATA SEQUENCE LLPSPDVHGY KSSEMLYNWV AKDVEPPKFT EVTDVVLITR DNFKEELEKK DATA SEQUENCE GLGGK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.562 175.510 0.086 0.000 1.280 2 N CA 0.000 53.089 53.050 0.065 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 L N 0.871 122.172 121.223 0.131 0.000 2.455 3 L HA 0.458 4.797 4.340 -0.001 0.000 0.272 3 L C 0.223 177.192 176.870 0.166 0.000 1.174 3 L CA 0.304 55.231 54.840 0.145 0.000 0.869 3 L CB -0.121 42.064 42.059 0.210 0.000 1.130 3 L HN 0.677 nan 8.230 nan 0.000 0.474 4 K N 6.450 126.915 120.400 0.107 0.000 2.244 4 K HA 0.646 4.965 4.320 -0.001 0.000 0.260 4 K C -1.299 175.355 176.600 0.090 0.000 0.951 4 K CA -0.576 55.778 56.287 0.112 0.000 0.826 4 K CB 1.641 34.181 32.500 0.066 0.000 1.108 4 K HN 0.554 nan 8.250 nan 0.000 0.433 5 L N 1.168 122.470 121.223 0.132 0.000 2.370 5 L HA 0.574 4.914 4.340 -0.001 0.000 0.266 5 L C 0.352 177.329 176.870 0.179 0.000 1.002 5 L CA -1.085 53.810 54.840 0.091 0.000 0.818 5 L CB 2.176 44.188 42.059 -0.078 0.000 1.325 5 L HN 0.727 nan 8.230 nan 0.000 0.418 6 G N 0.292 109.226 108.800 0.223 0.000 2.462 6 G HA2 0.613 4.572 3.960 -0.001 0.000 0.319 6 G HA3 0.613 4.572 3.960 -0.001 0.000 0.319 6 G C -1.754 173.354 174.900 0.347 0.000 1.171 6 G CA -0.166 45.083 45.100 0.249 0.000 0.920 6 G HN 0.350 nan 8.290 nan 0.000 0.499 7 F N 0.915 121.032 119.950 0.277 0.000 2.828 7 F HA 0.471 4.998 4.527 -0.001 0.000 0.355 7 F C -1.247 174.848 175.800 0.491 0.000 1.200 7 F CA -0.942 57.301 58.000 0.405 0.000 1.062 7 F CB 1.423 40.711 39.000 0.480 0.000 1.351 7 F HN 0.157 nan 8.300 nan 0.000 0.504 8 L N 6.405 127.872 121.223 0.407 0.000 2.282 8 L HA 0.689 5.029 4.340 -0.001 0.000 0.288 8 L C -0.451 176.559 176.870 0.234 0.000 1.033 8 L CA -0.854 54.181 54.840 0.324 0.000 0.807 8 L CB 1.458 43.592 42.059 0.125 0.000 1.209 8 L HN 0.386 nan 8.230 nan 0.000 0.423 9 V N 0.910 120.895 119.914 0.119 0.000 2.735 9 V HA 0.548 4.668 4.120 -0.001 0.000 0.310 9 V C 0.764 176.646 176.094 -0.352 0.000 1.061 9 V CA -0.833 61.302 62.300 -0.275 0.000 0.913 9 V CB 1.697 33.163 31.823 -0.595 0.000 1.005 9 V HN 0.793 nan 8.190 nan 0.000 0.428 10 K N 2.132 122.234 120.400 -0.498 0.000 2.148 10 K HA 0.063 4.382 4.320 -0.001 0.000 0.204 10 K C 0.618 177.072 176.600 -0.244 0.000 1.050 10 K CA 1.212 57.333 56.287 -0.277 0.000 0.942 10 K CB 0.070 32.459 32.500 -0.185 0.000 0.724 10 K HN 0.756 nan 8.250 nan 0.000 0.446 11 Q N 1.230 120.775 119.800 -0.425 0.000 2.674 11 Q HA 0.191 4.530 4.340 -0.001 0.000 0.249 11 Q C -2.183 173.805 176.000 -0.020 0.000 1.011 11 Q CA -1.866 53.885 55.803 -0.087 0.000 0.734 11 Q CB 1.973 30.790 28.738 0.131 0.000 1.201 11 Q HN 0.107 nan 8.270 nan 0.000 0.498 12 P HA -0.211 nan 4.420 nan 0.000 0.225 12 P C 0.717 178.044 177.300 0.044 0.000 1.148 12 P CA 1.127 64.161 63.100 -0.111 0.000 0.779 12 P CB 0.505 32.198 31.700 -0.011 0.000 0.780 13 E N 0.687 120.934 120.200 0.078 0.000 2.358 13 E HA -0.053 4.297 4.350 -0.001 0.000 0.195 13 E C 0.263 176.926 176.600 0.105 0.000 1.010 13 E CA 0.474 56.926 56.400 0.087 0.000 0.856 13 E CB -0.496 29.244 29.700 0.068 0.000 0.795 13 E HN 0.354 nan 8.360 nan 0.000 0.504 14 E N 1.535 121.833 120.200 0.164 0.000 2.227 14 E HA 0.149 4.499 4.350 -0.001 0.000 0.282 14 E C -1.990 174.693 176.600 0.139 0.000 1.015 14 E CA -2.222 54.276 56.400 0.163 0.000 0.823 14 E CB 1.565 31.410 29.700 0.242 0.000 1.081 14 E HN -0.096 nan 8.360 nan 0.000 0.396 15 P HA -0.239 nan 4.420 nan 0.000 0.217 15 P C 0.957 178.275 177.300 0.029 0.000 1.151 15 P CA 1.030 64.169 63.100 0.064 0.000 0.849 15 P CB 0.073 31.809 31.700 0.059 0.000 0.787 16 W N -0.146 121.066 121.300 -0.147 0.000 2.302 16 W HA -0.270 4.390 4.660 -0.001 0.000 0.320 16 W C 1.453 177.753 176.519 -0.364 0.000 1.241 16 W CA 1.604 58.767 57.345 -0.304 0.000 1.264 16 W CB -1.127 28.041 29.460 -0.485 0.000 1.154 16 W HN -0.046 nan 8.180 nan 0.000 0.483 17 F N 0.890 120.837 119.950 -0.006 0.000 2.259 17 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 17 F C 2.726 178.292 175.800 -0.391 0.000 1.088 17 F CA 1.717 59.571 58.000 -0.243 0.000 1.358 17 F CB -1.192 37.681 39.000 -0.211 0.000 1.040 17 F HN -0.043 nan 8.300 nan 0.000 0.505 18 Q N -0.418 119.338 119.800 -0.073 0.000 2.181 18 Q HA -0.164 4.176 4.340 -0.001 0.000 0.205 18 Q C 2.029 178.070 176.000 0.068 0.000 0.980 18 Q CA 2.065 57.905 55.803 0.061 0.000 0.862 18 Q CB -0.512 28.293 28.738 0.110 0.000 0.905 18 Q HN 0.346 nan 8.270 nan 0.000 0.429 19 T N 0.611 115.129 114.554 -0.059 0.000 2.857 19 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 19 T C 1.420 176.099 174.700 -0.035 0.000 1.048 19 T CA 0.930 63.011 62.100 -0.032 0.000 1.139 19 T CB -0.055 68.707 68.868 -0.177 0.000 0.874 19 T HN 0.306 nan 8.240 nan 0.000 0.455 20 E N -0.065 119.985 120.200 -0.251 0.000 2.077 20 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 20 E C 2.023 178.484 176.600 -0.232 0.000 0.989 20 E CA 0.866 57.122 56.400 -0.241 0.000 0.800 20 E CB -0.066 29.498 29.700 -0.227 0.000 0.746 20 E HN 0.493 nan 8.360 nan 0.000 0.452 21 W N 1.633 122.734 121.300 -0.333 0.000 2.335 21 W HA -0.156 4.504 4.660 -0.001 0.000 0.311 21 W C 2.393 178.800 176.519 -0.186 0.000 1.213 21 W CA 0.978 58.130 57.345 -0.322 0.000 1.274 21 W CB -0.791 28.590 29.460 -0.133 0.000 1.148 21 W HN 0.037 nan 8.180 nan 0.000 0.498 22 K N -0.718 119.769 120.400 0.145 0.000 2.063 22 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 22 K C 2.048 178.578 176.600 -0.117 0.000 1.048 22 K CA 1.774 58.052 56.287 -0.015 0.000 0.928 22 K CB -0.766 31.726 32.500 -0.014 0.000 0.713 22 K HN -0.033 nan 8.250 nan 0.000 0.442 23 F N 0.407 120.344 119.950 -0.022 0.000 2.456 23 F HA 0.071 4.598 4.527 -0.001 0.000 0.298 23 F C 2.245 178.075 175.800 0.051 0.000 1.104 23 F CA 0.818 58.852 58.000 0.057 0.000 1.435 23 F CB -0.201 38.846 39.000 0.077 0.000 1.078 23 F HN 0.142 nan 8.300 nan 0.000 0.546 24 A N -0.205 122.673 122.820 0.096 0.000 1.898 24 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 24 A C 1.972 179.553 177.584 -0.004 0.000 1.181 24 A CA 1.816 53.904 52.037 0.084 0.000 0.620 24 A CB -0.682 18.335 19.000 0.029 0.000 0.819 24 A HN 0.196 nan 8.150 nan 0.000 0.442 25 D N -0.085 120.275 120.400 -0.067 0.000 2.123 25 D HA -0.129 4.511 4.640 -0.001 0.000 0.196 25 D C 1.933 178.106 176.300 -0.212 0.000 0.992 25 D CA 1.320 55.233 54.000 -0.145 0.000 0.833 25 D CB -0.186 40.526 40.800 -0.146 0.000 0.954 25 D HN 0.484 nan 8.370 nan 0.000 0.455 26 K N 0.411 120.712 120.400 -0.166 0.000 2.026 26 K HA -0.046 4.274 4.320 -0.001 0.000 0.208 26 K C 2.155 178.658 176.600 -0.162 0.000 1.048 26 K CA 1.100 57.316 56.287 -0.118 0.000 0.929 26 K CB -0.120 32.385 32.500 0.009 0.000 0.713 26 K HN 0.016 nan 8.250 nan 0.000 0.439 27 A N 1.273 123.885 122.820 -0.346 0.000 1.948 27 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 27 A C 2.382 179.508 177.584 -0.764 0.000 1.177 27 A CA 2.113 53.691 52.037 -0.765 0.000 0.636 27 A CB -1.303 17.216 19.000 -0.801 0.000 0.815 27 A HN 0.463 nan 8.150 nan 0.000 0.449 28 G N -0.160 108.052 108.800 -0.981 0.000 2.446 28 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 28 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 28 G C 1.665 176.059 174.900 -0.843 0.000 1.168 28 G CA 1.238 45.379 45.100 -1.599 0.000 0.771 28 G HN 0.609 nan 8.290 nan 0.000 0.551 29 K N 0.421 120.531 120.400 -0.483 0.000 2.026 29 K HA -0.040 4.279 4.320 -0.001 0.000 0.208 29 K C 2.187 178.640 176.600 -0.245 0.000 1.048 29 K CA 1.435 57.551 56.287 -0.285 0.000 0.929 29 K CB -0.157 32.233 32.500 -0.184 0.000 0.713 29 K HN 0.113 nan 8.250 nan 0.000 0.439 30 D N 0.745 121.010 120.400 -0.226 0.000 2.117 30 D HA -0.102 4.537 4.640 -0.001 0.000 0.197 30 D C 1.731 177.924 176.300 -0.179 0.000 0.987 30 D CA 1.132 55.051 54.000 -0.134 0.000 0.829 30 D CB -0.000 40.793 40.800 -0.012 0.000 0.961 30 D HN 0.121 nan 8.370 nan 0.000 0.460 31 L N -0.990 120.027 121.223 -0.342 0.000 2.529 31 L HA 0.248 4.587 4.340 -0.001 0.000 0.223 31 L C 0.885 177.544 176.870 -0.351 0.000 1.113 31 L CA 0.261 54.861 54.840 -0.401 0.000 0.861 31 L CB 0.250 41.945 42.059 -0.607 0.000 1.012 31 L HN 0.098 nan 8.230 nan 0.000 0.461 32 G N 1.121 109.736 108.800 -0.308 0.000 2.520 32 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.264 32 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.264 32 G C -0.354 174.551 174.900 0.009 0.000 1.140 32 G CA -0.010 45.008 45.100 -0.136 0.000 1.012 32 G HN 0.274 nan 8.290 nan 0.000 0.511 33 F N -1.841 118.055 119.950 -0.089 0.000 2.645 33 F HA 0.857 5.384 4.527 -0.001 0.000 0.310 33 F C -0.543 175.246 175.800 -0.018 0.000 1.102 33 F CA -1.911 56.087 58.000 -0.003 0.000 0.952 33 F CB 1.366 40.408 39.000 0.069 0.000 1.326 33 F HN 0.219 nan 8.300 nan 0.000 0.456 34 E N 1.579 121.933 120.200 0.257 0.000 2.216 34 E HA 0.616 4.966 4.350 -0.001 0.000 0.279 34 E C -1.683 175.072 176.600 0.258 0.000 0.997 34 E CA -0.902 55.577 56.400 0.132 0.000 0.817 34 E CB 1.870 31.621 29.700 0.086 0.000 1.096 34 E HN 0.650 nan 8.360 nan 0.000 0.393 35 V N 6.337 126.345 119.914 0.157 0.000 2.347 35 V HA 0.293 4.413 4.120 -0.001 0.000 0.280 35 V C 0.093 176.226 176.094 0.066 0.000 1.021 35 V CA -0.582 61.837 62.300 0.197 0.000 0.847 35 V CB 1.069 33.008 31.823 0.195 0.000 0.990 35 V HN 0.672 nan 8.190 nan 0.000 0.444 36 I N 5.373 125.995 120.570 0.085 0.000 2.301 36 I HA 0.299 4.468 4.170 -0.001 0.000 0.292 36 I C 0.381 176.488 176.117 -0.015 0.000 1.046 36 I CA -0.214 61.090 61.300 0.006 0.000 1.282 36 I CB 0.710 38.726 38.000 0.027 0.000 1.409 36 I HN 0.503 nan 8.210 nan 0.000 0.484 37 K N 7.818 128.094 120.400 -0.206 0.000 2.264 37 K HA 0.587 4.907 4.320 -0.001 0.000 0.277 37 K C -0.784 175.720 176.600 -0.159 0.000 1.067 37 K CA -0.201 55.825 56.287 -0.435 0.000 0.900 37 K CB 1.104 32.812 32.500 -1.321 0.000 1.124 37 K HN 0.501 nan 8.250 nan 0.000 0.469 38 I N 2.142 122.843 120.570 0.218 0.000 2.498 38 I HA 0.306 4.476 4.170 -0.001 0.000 0.290 38 I C -0.211 176.154 176.117 0.414 0.000 1.032 38 I CA -1.035 60.408 61.300 0.239 0.000 1.073 38 I CB 2.062 40.124 38.000 0.104 0.000 1.251 38 I HN 0.551 nan 8.210 nan 0.000 0.426 39 A N 5.677 128.692 122.820 0.325 0.000 2.362 39 A HA 0.545 4.864 4.320 -0.001 0.000 0.276 39 A C 0.100 177.741 177.584 0.095 0.000 1.153 39 A CA -0.320 51.847 52.037 0.218 0.000 0.813 39 A CB 0.343 19.461 19.000 0.197 0.000 1.081 39 A HN 0.684 nan 8.150 nan 0.000 0.507 40 V N 1.366 121.301 119.914 0.036 0.000 2.454 40 V HA 0.340 4.460 4.120 -0.001 0.000 0.255 40 V C -2.198 173.885 176.094 -0.017 0.000 1.009 40 V CA -1.141 61.162 62.300 0.005 0.000 1.149 40 V CB 0.674 32.496 31.823 -0.002 0.000 1.418 40 V HN 0.633 nan 8.190 nan 0.000 0.567 41 P HA 0.032 nan 4.420 nan 0.000 0.230 41 P C 0.018 177.313 177.300 -0.008 0.000 1.158 41 P CA 1.276 64.368 63.100 -0.013 0.000 0.769 41 P CB 0.122 31.823 31.700 0.002 0.000 0.807 42 D N -3.788 116.607 120.400 -0.008 0.000 2.596 42 D HA 0.318 4.957 4.640 -0.001 0.000 0.262 42 D C 1.317 177.608 176.300 -0.014 0.000 1.210 42 D CA -0.879 53.117 54.000 -0.008 0.000 0.873 42 D CB -0.060 40.738 40.800 -0.003 0.000 1.408 42 D HN -0.175 nan 8.370 nan 0.000 0.441 43 G N -0.335 108.455 108.800 -0.016 0.000 2.469 43 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.219 43 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.219 43 G C 1.036 175.923 174.900 -0.023 0.000 1.150 43 G CA 1.107 46.192 45.100 -0.024 0.000 0.763 43 G HN 0.665 nan 8.290 nan 0.000 0.561 44 E N 0.295 120.485 120.200 -0.016 0.000 2.072 44 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 44 E C 2.424 179.015 176.600 -0.015 0.000 0.985 44 E CA 0.895 57.287 56.400 -0.014 0.000 0.801 44 E CB -0.058 29.637 29.700 -0.008 0.000 0.750 44 E HN 0.384 nan 8.360 nan 0.000 0.452 45 K N -0.219 120.173 120.400 -0.013 0.000 2.097 45 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 45 K C 2.174 178.758 176.600 -0.026 0.000 1.049 45 K CA 1.660 57.939 56.287 -0.013 0.000 0.933 45 K CB -0.086 32.411 32.500 -0.003 0.000 0.717 45 K HN 0.080 nan 8.250 nan 0.000 0.442 46 T N 1.921 116.457 114.554 -0.030 0.000 2.652 46 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 46 T C 1.795 176.456 174.700 -0.065 0.000 1.039 46 T CA 1.341 63.412 62.100 -0.049 0.000 1.153 46 T CB -0.269 68.575 68.868 -0.040 0.000 0.863 46 T HN 0.115 nan 8.240 nan 0.000 0.428 47 L N 0.968 122.167 121.223 -0.040 0.000 2.093 47 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 47 L C 2.530 179.388 176.870 -0.019 0.000 1.085 47 L CA 0.899 55.724 54.840 -0.026 0.000 0.755 47 L CB -0.718 41.333 42.059 -0.013 0.000 0.904 47 L HN 0.183 nan 8.230 nan 0.000 0.435 48 N N 0.745 119.432 118.700 -0.022 0.000 2.166 48 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 48 N C 1.924 177.407 175.510 -0.046 0.000 1.019 48 N CA 1.511 54.549 53.050 -0.019 0.000 0.856 48 N CB -0.325 38.153 38.487 -0.015 0.000 0.993 48 N HN 0.310 nan 8.380 nan 0.000 0.426 49 A N 0.991 123.770 122.820 -0.068 0.000 1.972 49 A HA -0.043 4.277 4.320 -0.001 0.000 0.219 49 A C 2.252 179.732 177.584 -0.172 0.000 1.169 49 A CA 0.802 52.775 52.037 -0.107 0.000 0.635 49 A CB -0.609 18.329 19.000 -0.103 0.000 0.810 49 A HN 0.231 nan 8.150 nan 0.000 0.446 50 I N -0.241 120.217 120.570 -0.187 0.000 2.315 50 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 50 I C 1.776 177.811 176.117 -0.138 0.000 1.117 50 I CA 1.206 62.376 61.300 -0.217 0.000 1.404 50 I CB -0.408 37.523 38.000 -0.115 0.000 1.071 50 I HN 0.214 nan 8.210 nan 0.000 0.419 51 D N 0.275 120.646 120.400 -0.049 0.000 2.097 51 D HA -0.180 4.460 4.640 -0.001 0.000 0.195 51 D C 2.318 178.506 176.300 -0.188 0.000 0.989 51 D CA 1.479 55.431 54.000 -0.081 0.000 0.827 51 D CB -0.234 40.583 40.800 0.028 0.000 0.966 51 D HN 0.134 nan 8.370 nan 0.000 0.456 52 S N -0.139 115.484 115.700 -0.128 0.000 2.359 52 S HA -0.122 4.348 4.470 -0.001 0.000 0.224 52 S C 2.181 176.697 174.600 -0.140 0.000 1.035 52 S CA 0.771 58.903 58.200 -0.113 0.000 1.018 52 S CB -0.366 62.786 63.200 -0.080 0.000 0.876 52 S HN 0.186 nan 8.310 nan 0.000 0.448 53 L N 0.903 122.028 121.223 -0.163 0.000 2.042 53 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 53 L C 2.906 179.668 176.870 -0.180 0.000 1.076 53 L CA 1.424 56.179 54.840 -0.141 0.000 0.749 53 L CB -0.709 41.269 42.059 -0.135 0.000 0.893 53 L HN 0.433 nan 8.230 nan 0.000 0.432 54 A N -0.220 122.397 122.820 -0.338 0.000 1.898 54 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 54 A C 2.484 179.888 177.584 -0.299 0.000 1.181 54 A CA 1.566 53.308 52.037 -0.492 0.000 0.620 54 A CB -0.652 17.541 19.000 -1.345 0.000 0.819 54 A HN 0.404 nan 8.150 nan 0.000 0.442 55 A N -0.745 121.937 122.820 -0.230 0.000 2.015 55 A HA 0.012 4.331 4.320 -0.001 0.000 0.219 55 A C 2.193 179.722 177.584 -0.093 0.000 1.163 55 A CA 1.754 53.711 52.037 -0.134 0.000 0.646 55 A CB -0.516 18.423 19.000 -0.102 0.000 0.806 55 A HN 0.413 nan 8.150 nan 0.000 0.448 56 S N -1.667 113.980 115.700 -0.088 0.000 2.558 56 S HA 0.342 4.812 4.470 -0.001 0.000 0.217 56 S C 1.392 175.966 174.600 -0.044 0.000 0.975 56 S CA 0.769 58.936 58.200 -0.054 0.000 0.912 56 S CB 0.082 63.255 63.200 -0.045 0.000 0.776 56 S HN 1.577 nan 8.310 nan 0.000 0.526 57 G N 1.379 110.144 108.800 -0.058 0.000 2.141 57 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.242 57 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.242 57 G C 0.157 175.044 174.900 -0.023 0.000 0.982 57 G CA -0.111 44.965 45.100 -0.039 0.000 0.662 57 G HN 0.827 nan 8.290 nan 0.000 0.527 58 A N -0.127 122.680 122.820 -0.021 0.000 2.462 58 A HA 0.597 4.917 4.320 -0.001 0.000 0.243 58 A C 1.321 178.912 177.584 0.013 0.000 1.076 58 A CA 0.720 52.766 52.037 0.014 0.000 0.773 58 A CB 0.382 19.408 19.000 0.043 0.000 1.010 58 A HN 0.234 nan 8.150 nan 0.000 0.493 59 K N 1.227 121.627 120.400 0.001 0.000 2.374 59 K HA 0.256 4.575 4.320 -0.001 0.000 0.196 59 K C 0.676 177.237 176.600 -0.065 0.000 1.023 59 K CA 0.916 57.180 56.287 -0.039 0.000 1.103 59 K CB 0.361 32.811 32.500 -0.083 0.000 0.848 59 K HN 0.967 nan 8.250 nan 0.000 0.528 60 G N 1.092 109.893 108.800 0.003 0.000 2.349 60 G HA2 0.467 4.427 3.960 -0.001 0.000 0.294 60 G HA3 0.467 4.427 3.960 -0.001 0.000 0.294 60 G C -1.845 173.126 174.900 0.117 0.000 1.380 60 G CA -0.985 44.057 45.100 -0.096 0.000 0.811 60 G HN 0.055 nan 8.290 nan 0.000 0.519 61 F N -1.964 117.963 119.950 -0.038 0.000 2.693 61 F HA 0.768 5.294 4.527 -0.001 0.000 0.309 61 F C -0.972 174.795 175.800 -0.055 0.000 1.129 61 F CA -1.470 56.516 58.000 -0.023 0.000 0.948 61 F CB 1.222 40.228 39.000 0.009 0.000 1.315 61 F HN 0.462 nan 8.300 nan 0.000 0.447 62 V N 3.125 123.037 119.914 -0.004 0.000 2.532 62 V HA 0.655 4.775 4.120 -0.001 0.000 0.295 62 V C -0.397 175.621 176.094 -0.126 0.000 1.041 62 V CA -0.675 61.470 62.300 -0.257 0.000 0.926 62 V CB 1.625 32.993 31.823 -0.757 0.000 0.992 62 V HN 0.854 nan 8.190 nan 0.000 0.457 63 I N 3.626 124.187 120.570 -0.016 0.000 2.752 63 I HA 0.506 4.675 4.170 -0.001 0.000 0.295 63 I C -1.202 175.008 176.117 0.154 0.000 1.219 63 I CA -0.317 61.071 61.300 0.146 0.000 1.030 63 I CB 1.797 40.066 38.000 0.448 0.000 1.259 63 I HN 0.747 nan 8.210 nan 0.000 0.423 64 C N 6.394 125.780 119.300 0.145 0.000 2.250 64 C HA 0.496 4.956 4.460 -0.001 0.000 0.319 64 C C 0.553 175.604 174.990 0.101 0.000 1.124 64 C CA -0.171 58.947 59.018 0.168 0.000 1.527 64 C CB -0.324 27.513 27.740 0.161 0.000 2.001 64 C HN 0.851 nan 8.230 nan 0.000 0.435 65 T N 7.200 121.876 114.554 0.203 0.000 2.930 65 T HA 0.184 4.534 4.350 -0.001 0.000 0.306 65 T C -0.875 173.861 174.700 0.060 0.000 1.045 65 T CA -0.689 61.484 62.100 0.121 0.000 1.134 65 T CB 1.035 69.987 68.868 0.140 0.000 0.961 65 T HN 0.695 nan 8.240 nan 0.000 0.545 66 P HA 0.095 nan 4.420 nan 0.000 0.229 66 P C -0.101 177.209 177.300 0.016 0.000 1.160 66 P CA 0.794 63.895 63.100 0.003 0.000 0.777 66 P CB 0.264 31.957 31.700 -0.011 0.000 0.814 67 D N -1.008 119.400 120.400 0.012 0.000 2.763 67 D HA 0.210 4.850 4.640 -0.001 0.000 0.235 67 D C -2.281 174.022 176.300 0.006 0.000 1.334 67 D CA -2.246 51.760 54.000 0.009 0.000 0.950 67 D CB 1.444 42.237 40.800 -0.012 0.000 1.433 67 D HN -0.286 nan 8.370 nan 0.000 0.580 68 P HA -0.117 nan 4.420 nan 0.000 0.218 68 P C 0.851 178.145 177.300 -0.009 0.000 1.146 68 P CA 1.063 64.204 63.100 0.069 0.000 0.813 68 P CB 0.289 32.048 31.700 0.099 0.000 0.778 69 K N -0.816 119.570 120.400 -0.023 0.000 2.439 69 K HA 0.029 4.349 4.320 -0.001 0.000 0.197 69 K C 1.586 178.133 176.600 -0.088 0.000 1.041 69 K CA 0.654 56.917 56.287 -0.039 0.000 0.970 69 K CB -0.400 32.088 32.500 -0.020 0.000 0.773 69 K HN 0.258 nan 8.250 nan 0.000 0.479 70 L N 0.124 121.266 121.223 -0.136 0.000 2.610 70 L HA -0.001 4.338 4.340 -0.001 0.000 0.232 70 L C 2.206 178.886 176.870 -0.318 0.000 1.149 70 L CA 0.112 54.848 54.840 -0.174 0.000 0.872 70 L CB -0.445 41.515 42.059 -0.164 0.000 0.992 70 L HN 0.234 nan 8.230 nan 0.000 0.447 71 G N 0.242 108.771 108.800 -0.451 0.000 2.529 71 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.219 71 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.219 71 G C 1.684 176.401 174.900 -0.305 0.000 1.177 71 G CA 1.256 45.917 45.100 -0.732 0.000 0.773 71 G HN 0.463 nan 8.290 nan 0.000 0.573 72 S N 1.437 117.063 115.700 -0.123 0.000 2.370 72 S HA -0.053 4.417 4.470 -0.001 0.000 0.226 72 S C 2.700 177.271 174.600 -0.047 0.000 1.033 72 S CA 1.463 59.636 58.200 -0.045 0.000 1.011 72 S CB -0.522 62.663 63.200 -0.026 0.000 0.852 72 S HN 0.672 nan 8.310 nan 0.000 0.457 73 A N 1.394 124.168 122.820 -0.078 0.000 1.930 73 A HA 0.066 4.385 4.320 -0.001 0.000 0.217 73 A C 2.116 179.680 177.584 -0.032 0.000 1.175 73 A CA 0.973 52.978 52.037 -0.053 0.000 0.627 73 A CB -0.670 18.294 19.000 -0.059 0.000 0.815 73 A HN 0.482 nan 8.150 nan 0.000 0.443 74 I N -0.558 119.971 120.570 -0.068 0.000 2.179 74 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 74 I C 2.347 178.540 176.117 0.127 0.000 1.088 74 I CA 1.076 62.398 61.300 0.036 0.000 1.357 74 I CB -0.339 37.634 38.000 -0.045 0.000 1.051 74 I HN 0.143 nan 8.210 nan 0.000 0.409 75 V N 1.096 121.065 119.914 0.092 0.000 2.287 75 V HA -0.337 3.783 4.120 -0.001 0.000 0.248 75 V C 2.714 178.845 176.094 0.063 0.000 1.053 75 V CA 2.084 64.454 62.300 0.118 0.000 1.027 75 V CB -1.108 30.793 31.823 0.129 0.000 0.646 75 V HN 0.509 nan 8.190 nan 0.000 0.447 76 A N -0.470 122.366 122.820 0.026 0.000 1.851 76 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 76 A C 2.343 179.906 177.584 -0.035 0.000 1.195 76 A CA 2.106 54.136 52.037 -0.012 0.000 0.622 76 A CB -0.550 18.435 19.000 -0.025 0.000 0.831 76 A HN 0.459 nan 8.150 nan 0.000 0.444 77 K N -0.625 119.762 120.400 -0.021 0.000 2.063 77 K HA -0.123 4.197 4.320 -0.001 0.000 0.208 77 K C 2.331 178.920 176.600 -0.017 0.000 1.048 77 K CA 1.222 57.468 56.287 -0.069 0.000 0.928 77 K CB -0.371 32.149 32.500 0.034 0.000 0.713 77 K HN 0.462 nan 8.250 nan 0.000 0.442 78 A N 1.978 124.895 122.820 0.162 0.000 1.902 78 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 78 A C 2.028 179.660 177.584 0.080 0.000 1.181 78 A CA 1.201 53.377 52.037 0.231 0.000 0.623 78 A CB -0.399 18.733 19.000 0.221 0.000 0.818 78 A HN 0.286 nan 8.150 nan 0.000 0.443 79 R N -0.566 119.942 120.500 0.012 0.000 2.105 79 R HA -0.123 4.217 4.340 -0.001 0.000 0.239 79 R C 2.232 178.501 176.300 -0.052 0.000 1.135 79 R CA 1.298 57.383 56.100 -0.025 0.000 0.967 79 R CB -0.966 29.318 30.300 -0.026 0.000 0.861 79 R HN 0.476 nan 8.270 nan 0.000 0.442 80 G N 0.573 109.297 108.800 -0.127 0.000 2.432 80 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.219 80 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.219 80 G C 0.579 175.349 174.900 -0.216 0.000 1.135 80 G CA 0.474 45.430 45.100 -0.241 0.000 0.767 80 G HN 0.316 nan 8.290 nan 0.000 0.550 81 Y N 0.615 120.923 120.300 0.012 0.000 2.524 81 Y HA 0.233 4.783 4.550 -0.001 0.000 0.266 81 Y C 0.425 176.318 175.900 -0.012 0.000 1.180 81 Y CA -1.294 56.811 58.100 0.008 0.000 1.244 81 Y CB 0.042 38.519 38.460 0.028 0.000 1.125 81 Y HN 0.119 nan 8.280 nan 0.000 0.524 82 D N 0.496 120.946 120.400 0.084 0.000 2.699 82 D HA -0.225 4.414 4.640 -0.001 0.000 0.239 82 D C -0.259 176.024 176.300 -0.029 0.000 1.136 82 D CA 0.888 54.890 54.000 0.004 0.000 0.668 82 D CB -1.098 39.697 40.800 -0.008 0.000 1.060 82 D HN 0.371 nan 8.370 nan 0.000 0.429 83 M N 0.097 119.687 119.600 -0.018 0.000 2.436 83 M HA 0.263 4.743 4.480 -0.001 0.000 0.331 83 M C 0.562 176.701 176.300 -0.269 0.000 1.135 83 M CA -0.696 54.557 55.300 -0.079 0.000 0.987 83 M CB 2.252 34.915 32.600 0.104 0.000 1.687 83 M HN -0.306 nan 8.290 nan 0.000 0.445 84 K N 1.920 122.039 120.400 -0.469 0.000 2.098 84 K HA 0.722 5.041 4.320 -0.001 0.000 0.261 84 K C -1.022 175.212 176.600 -0.610 0.000 0.987 84 K CA -0.617 55.223 56.287 -0.745 0.000 0.916 84 K CB 1.998 33.682 32.500 -1.361 0.000 1.039 84 K HN 0.436 nan 8.250 nan 0.000 0.455 85 V N 3.101 122.735 119.914 -0.467 0.000 2.709 85 V HA 0.496 4.616 4.120 -0.001 0.000 0.308 85 V C -0.298 175.758 176.094 -0.064 0.000 1.062 85 V CA -0.864 61.168 62.300 -0.447 0.000 0.901 85 V CB 2.017 33.560 31.823 -0.468 0.000 1.003 85 V HN 0.607 nan 8.190 nan 0.000 0.425 86 I N 2.967 123.458 120.570 -0.132 0.000 2.545 86 I HA 0.726 4.895 4.170 -0.001 0.000 0.292 86 I C 0.160 176.185 176.117 -0.154 0.000 1.040 86 I CA -0.712 60.546 61.300 -0.069 0.000 1.068 86 I CB 2.161 40.167 38.000 0.009 0.000 1.251 86 I HN 0.718 nan 8.210 nan 0.000 0.424 87 A N 5.644 128.323 122.820 -0.235 0.000 2.310 87 A HA 0.697 5.017 4.320 -0.001 0.000 0.299 87 A C -0.835 176.712 177.584 -0.062 0.000 1.147 87 A CA -0.451 51.441 52.037 -0.242 0.000 0.818 87 A CB 1.558 20.225 19.000 -0.556 0.000 1.096 87 A HN 0.481 nan 8.150 nan 0.000 0.495 88 V N 2.282 122.222 119.914 0.043 0.000 2.680 88 V HA 0.492 4.612 4.120 -0.001 0.000 0.309 88 V C 0.259 176.513 176.094 0.265 0.000 1.052 88 V CA 0.213 62.608 62.300 0.158 0.000 0.908 88 V CB 1.274 33.242 31.823 0.241 0.000 1.001 88 V HN 1.119 nan 8.190 nan 0.000 0.431 89 D N 2.862 123.435 120.400 0.287 0.000 3.877 89 D HA -0.183 4.457 4.640 -0.001 0.000 0.210 89 D C 0.128 176.567 176.300 0.231 0.000 1.449 89 D CA 2.368 56.564 54.000 0.326 0.000 2.322 89 D CB -0.595 40.505 40.800 0.500 0.000 1.269 89 D HN 0.725 nan 8.370 nan 0.000 0.404 90 D N 1.480 122.018 120.400 0.231 0.000 2.256 90 D HA 0.331 4.971 4.640 -0.001 0.000 0.240 90 D C 0.089 176.496 176.300 0.178 0.000 1.062 90 D CA -0.204 53.911 54.000 0.191 0.000 0.832 90 D CB 1.247 42.173 40.800 0.211 0.000 1.135 90 D HN 0.152 nan 8.370 nan 0.000 0.484 91 Q N 1.930 121.813 119.800 0.138 0.000 2.299 91 Q HA 0.222 4.562 4.340 -0.001 0.000 0.246 91 Q C -0.634 175.521 176.000 0.259 0.000 0.935 91 Q CA -0.519 55.349 55.803 0.108 0.000 0.887 91 Q CB 0.578 29.340 28.738 0.040 0.000 1.223 91 Q HN 0.229 nan 8.270 nan 0.000 0.439 92 F N 2.950 122.923 119.950 0.038 0.000 2.456 92 F HA 0.247 4.773 4.527 -0.001 0.000 0.358 92 F C 0.411 176.221 175.800 0.017 0.000 1.095 92 F CA -0.745 57.275 58.000 0.033 0.000 1.216 92 F CB 0.609 39.631 39.000 0.038 0.000 1.125 92 F HN 0.347 nan 8.300 nan 0.000 0.549 93 V N 1.273 121.295 119.914 0.180 0.000 3.001 93 V HA 0.654 4.774 4.120 -0.001 0.000 0.314 93 V C -0.395 175.734 176.094 0.058 0.000 1.099 93 V CA -1.228 61.129 62.300 0.095 0.000 0.989 93 V CB 1.792 33.652 31.823 0.061 0.000 1.040 93 V HN 0.700 nan 8.190 nan 0.000 0.434 94 N N 2.338 121.063 118.700 0.042 0.000 2.374 94 N HA 0.474 5.214 4.740 -0.001 0.000 0.284 94 N C 1.160 176.677 175.510 0.011 0.000 1.280 94 N CA 0.134 53.198 53.050 0.023 0.000 0.963 94 N CB 0.366 38.865 38.487 0.021 0.000 1.141 94 N HN 1.015 nan 8.380 nan 0.000 0.565 95 A N -0.211 122.612 122.820 0.004 0.000 1.908 95 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 95 A C 1.744 179.330 177.584 0.004 0.000 1.181 95 A CA 1.553 53.590 52.037 0.001 0.000 0.627 95 A CB -0.796 18.203 19.000 -0.002 0.000 0.818 95 A HN 0.745 nan 8.150 nan 0.000 0.445 96 K N -1.315 119.089 120.400 0.005 0.000 2.555 96 K HA 0.185 4.505 4.320 -0.001 0.000 0.193 96 K C 1.110 177.715 176.600 0.007 0.000 1.032 96 K CA 0.518 56.808 56.287 0.005 0.000 1.004 96 K CB -0.183 32.320 32.500 0.005 0.000 0.804 96 K HN 0.723 nan 8.250 nan 0.000 0.496 97 G N 1.070 109.877 108.800 0.011 0.000 2.176 97 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.253 97 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.253 97 G C -0.180 174.728 174.900 0.014 0.000 0.979 97 G CA -0.136 44.972 45.100 0.014 0.000 0.641 97 G HN 0.146 nan 8.290 nan 0.000 0.530 98 K N 1.401 121.808 120.400 0.012 0.000 2.276 98 K HA 0.546 4.865 4.320 -0.001 0.000 0.283 98 K C -2.268 174.342 176.600 0.016 0.000 1.044 98 K CA -2.203 54.089 56.287 0.007 0.000 0.944 98 K CB 0.791 33.293 32.500 0.004 0.000 1.012 98 K HN 0.049 nan 8.250 nan 0.000 0.472 99 P HA 0.003 nan 4.420 nan 0.000 0.262 99 P C -0.476 176.836 177.300 0.020 0.000 1.182 99 P CA 0.580 63.684 63.100 0.005 0.000 0.761 99 P CB 0.402 32.075 31.700 -0.044 0.000 0.795 100 M N 3.085 122.721 119.600 0.061 0.000 3.422 100 M HA 0.027 4.507 4.480 -0.001 0.000 0.248 100 M C 0.480 176.797 176.300 0.029 0.000 1.433 100 M CA 0.083 55.428 55.300 0.075 0.000 1.592 100 M CB -0.134 32.566 32.600 0.166 0.000 1.078 100 M HN 0.295 nan 8.290 nan 0.000 0.578 101 D N 0.834 121.228 120.400 -0.010 0.000 2.362 101 D HA -0.145 4.495 4.640 -0.001 0.000 0.215 101 D C 1.944 178.229 176.300 -0.025 0.000 0.978 101 D CA 1.592 55.568 54.000 -0.040 0.000 0.921 101 D CB 0.014 40.788 40.800 -0.044 0.000 0.895 101 D HN 0.553 nan 8.370 nan 0.000 0.494 102 T N -3.049 111.507 114.554 0.003 0.000 3.100 102 T HA 0.111 4.461 4.350 -0.001 0.000 0.253 102 T C 0.849 175.559 174.700 0.018 0.000 1.118 102 T CA -0.237 61.871 62.100 0.014 0.000 1.058 102 T CB 0.224 69.115 68.868 0.038 0.000 0.953 102 T HN -0.182 nan 8.240 nan 0.000 0.515 103 V N 3.920 123.831 119.914 -0.005 0.000 2.383 103 V HA 0.360 4.480 4.120 -0.001 0.000 0.275 103 V C -2.303 173.730 176.094 -0.101 0.000 1.036 103 V CA -2.287 59.988 62.300 -0.043 0.000 0.889 103 V CB 1.062 32.809 31.823 -0.127 0.000 0.985 103 V HN 0.220 nan 8.190 nan 0.000 0.459 104 P HA 0.154 nan 4.420 nan 0.000 0.265 104 P C -0.832 176.409 177.300 -0.098 0.000 1.193 104 P CA -0.041 62.991 63.100 -0.112 0.000 0.765 104 P CB 0.519 32.105 31.700 -0.190 0.000 0.823 105 L N 4.550 125.762 121.223 -0.018 0.000 2.386 105 L HA 0.535 4.874 4.340 -0.001 0.000 0.271 105 L C -1.307 175.584 176.870 0.035 0.000 0.993 105 L CA -0.629 54.221 54.840 0.017 0.000 0.819 105 L CB 2.253 44.370 42.059 0.097 0.000 1.294 105 L HN 0.042 nan 8.230 nan 0.000 0.414 106 V N 6.646 126.545 119.914 -0.025 0.000 2.357 106 V HA 0.688 4.808 4.120 -0.001 0.000 0.284 106 V C 0.086 176.071 176.094 -0.182 0.000 1.018 106 V CA -0.263 61.954 62.300 -0.137 0.000 0.841 106 V CB 1.161 32.911 31.823 -0.122 0.000 0.991 106 V HN 0.954 nan 8.190 nan 0.000 0.437 107 M N 4.551 124.009 119.600 -0.238 0.000 2.721 107 M HA 0.699 5.178 4.480 -0.001 0.000 0.271 107 M C -0.628 175.645 176.300 -0.045 0.000 1.259 107 M CA -0.936 54.299 55.300 -0.109 0.000 0.835 107 M CB 2.286 34.976 32.600 0.150 0.000 1.689 107 M HN 0.567 nan 8.290 nan 0.000 0.470 108 M N 1.573 121.305 119.600 0.221 0.000 2.198 108 M HA 0.650 5.129 4.480 -0.001 0.000 0.315 108 M C -0.039 176.332 176.300 0.119 0.000 1.134 108 M CA 0.060 55.497 55.300 0.227 0.000 1.171 108 M CB 0.986 33.731 32.600 0.243 0.000 1.413 108 M HN 0.815 nan 8.290 nan 0.000 0.467 109 A N 2.600 125.470 122.820 0.083 0.000 2.899 109 A HA 0.478 4.798 4.320 -0.001 0.000 0.287 109 A C 1.305 178.934 177.584 0.075 0.000 1.715 109 A CA 0.162 52.247 52.037 0.079 0.000 1.393 109 A CB -1.256 17.773 19.000 0.047 0.000 1.070 109 A HN 1.092 nan 8.150 nan 0.000 0.587 110 A N 2.046 124.915 122.820 0.082 0.000 1.917 110 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 110 A C 2.255 179.857 177.584 0.029 0.000 1.182 110 A CA 2.564 54.629 52.037 0.045 0.000 0.633 110 A CB -0.922 18.109 19.000 0.050 0.000 0.819 110 A HN 0.566 nan 8.150 nan 0.000 0.448 111 T N -0.130 114.446 114.554 0.037 0.000 2.746 111 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 111 T C 1.987 176.695 174.700 0.014 0.000 1.039 111 T CA 1.547 63.660 62.100 0.021 0.000 1.142 111 T CB -0.153 68.729 68.868 0.024 0.000 0.866 111 T HN 0.297 nan 8.240 nan 0.000 0.444 112 K N 0.940 121.353 120.400 0.022 0.000 2.097 112 K HA 0.103 4.423 4.320 -0.001 0.000 0.206 112 K C 2.105 178.710 176.600 0.008 0.000 1.049 112 K CA 0.967 57.263 56.287 0.015 0.000 0.933 112 K CB -0.684 31.828 32.500 0.021 0.000 0.717 112 K HN 0.369 nan 8.250 nan 0.000 0.442 113 I N 0.025 120.601 120.570 0.009 0.000 2.439 113 I HA -0.119 4.051 4.170 -0.001 0.000 0.251 113 I C 2.268 178.378 176.117 -0.011 0.000 1.139 113 I CA 1.284 62.583 61.300 -0.001 0.000 1.438 113 I CB -0.396 37.602 38.000 -0.003 0.000 1.085 113 I HN 0.167 nan 8.210 nan 0.000 0.427 114 G N -0.077 108.717 108.800 -0.010 0.000 2.408 114 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 114 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 114 G C 1.539 176.429 174.900 -0.017 0.000 1.150 114 G CA 0.406 45.496 45.100 -0.017 0.000 0.776 114 G HN 0.374 nan 8.290 nan 0.000 0.542 115 E N -0.120 120.073 120.200 -0.012 0.000 2.118 115 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 115 E C 2.562 179.154 176.600 -0.014 0.000 0.992 115 E CA 0.882 57.273 56.400 -0.015 0.000 0.804 115 E CB -0.038 29.655 29.700 -0.012 0.000 0.741 115 E HN 0.215 nan 8.360 nan 0.000 0.458 116 R N 1.407 121.901 120.500 -0.009 0.000 2.092 116 R HA -0.151 4.189 4.340 -0.001 0.000 0.231 116 R C 2.124 178.420 176.300 -0.007 0.000 1.119 116 R CA 1.750 57.846 56.100 -0.005 0.000 0.970 116 R CB -0.386 29.912 30.300 -0.002 0.000 0.864 116 R HN 0.201 nan 8.270 nan 0.000 0.440 117 Q N -0.833 118.958 119.800 -0.015 0.000 2.030 117 Q HA -0.124 4.215 4.340 -0.001 0.000 0.204 117 Q C 1.800 177.788 176.000 -0.020 0.000 0.986 117 Q CA 2.085 57.875 55.803 -0.022 0.000 0.843 117 Q CB -0.578 28.142 28.738 -0.030 0.000 0.904 117 Q HN 0.495 nan 8.270 nan 0.000 0.420 118 G N 0.100 108.887 108.800 -0.022 0.000 2.422 118 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 118 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 118 G C 1.230 176.136 174.900 0.010 0.000 1.146 118 G CA 0.771 45.858 45.100 -0.021 0.000 0.769 118 G HN 0.437 nan 8.290 nan 0.000 0.547 119 Q N -0.054 119.750 119.800 0.007 0.000 2.050 119 Q HA -0.076 4.263 4.340 -0.001 0.000 0.202 119 Q C 2.530 178.562 176.000 0.054 0.000 0.980 119 Q CA 1.240 57.062 55.803 0.031 0.000 0.840 119 Q CB -0.078 28.666 28.738 0.011 0.000 0.898 119 Q HN 0.399 nan 8.270 nan 0.000 0.424 120 E N 0.702 120.917 120.200 0.024 0.000 2.150 120 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 120 E C 2.137 178.726 176.600 -0.019 0.000 0.985 120 E CA 0.677 57.085 56.400 0.014 0.000 0.814 120 E CB -0.106 29.610 29.700 0.026 0.000 0.752 120 E HN 0.383 nan 8.360 nan 0.000 0.466 121 L N -0.053 121.157 121.223 -0.022 0.000 2.012 121 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 121 L C 2.590 179.400 176.870 -0.100 0.000 1.073 121 L CA 1.421 56.218 54.840 -0.073 0.000 0.748 121 L CB -0.573 41.455 42.059 -0.052 0.000 0.891 121 L HN 0.097 nan 8.230 nan 0.000 0.431 122 Y N 0.739 120.968 120.300 -0.119 0.000 2.128 122 Y HA -0.314 4.236 4.550 -0.001 0.000 0.284 122 Y C 2.752 178.576 175.900 -0.127 0.000 1.154 122 Y CA 1.733 59.779 58.100 -0.089 0.000 1.149 122 Y CB -0.119 38.318 38.460 -0.038 0.000 0.976 122 Y HN 0.007 nan 8.280 nan 0.000 0.505 123 K N -0.182 120.181 120.400 -0.062 0.000 2.032 123 K HA -0.273 4.047 4.320 -0.001 0.000 0.209 123 K C 2.098 178.539 176.600 -0.265 0.000 1.048 123 K CA 1.971 58.184 56.287 -0.122 0.000 0.927 123 K CB -0.169 32.308 32.500 -0.039 0.000 0.712 123 K HN 0.266 nan 8.250 nan 0.000 0.441 124 E N 0.893 120.896 120.200 -0.328 0.000 2.107 124 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 124 E C 1.938 178.156 176.600 -0.637 0.000 0.982 124 E CA 1.163 57.255 56.400 -0.514 0.000 0.809 124 E CB -0.153 29.126 29.700 -0.701 0.000 0.756 124 E HN 0.275 nan 8.360 nan 0.000 0.459 125 M N -0.039 119.150 119.600 -0.685 0.000 2.108 125 M HA -0.272 4.208 4.480 -0.001 0.000 0.261 125 M C 2.047 177.922 176.300 -0.708 0.000 1.066 125 M CA 1.782 56.541 55.300 -0.901 0.000 1.107 125 M CB -0.070 32.154 32.600 -0.627 0.000 1.356 125 M HN 0.138 nan 8.290 nan 0.000 0.406 126 Q N 0.118 119.577 119.800 -0.567 0.000 2.061 126 Q HA -0.261 4.078 4.340 -0.001 0.000 0.204 126 Q C 2.103 177.914 176.000 -0.315 0.000 0.984 126 Q CA 2.087 57.649 55.803 -0.401 0.000 0.846 126 Q CB -0.347 28.193 28.738 -0.330 0.000 0.902 126 Q HN 0.558 nan 8.270 nan 0.000 0.421 127 K N 0.869 121.078 120.400 -0.318 0.000 2.152 127 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 127 K C 1.769 178.211 176.600 -0.263 0.000 1.048 127 K CA 1.160 57.298 56.287 -0.248 0.000 0.933 127 K CB 0.111 32.464 32.500 -0.247 0.000 0.721 127 K HN 0.067 nan 8.250 nan 0.000 0.447 128 R N -0.970 119.281 120.500 -0.414 0.000 2.276 128 R HA 0.058 4.397 4.340 -0.001 0.000 0.196 128 R C 0.848 177.013 176.300 -0.225 0.000 0.961 128 R CA 0.592 56.467 56.100 -0.374 0.000 1.024 128 R CB 0.323 30.192 30.300 -0.718 0.000 0.940 128 R HN 0.426 nan 8.270 nan 0.000 0.480 129 G N 1.312 109.976 108.800 -0.226 0.000 2.221 129 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.265 129 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.265 129 G C -0.399 174.516 174.900 0.025 0.000 1.041 129 G CA -0.177 44.865 45.100 -0.097 0.000 0.807 129 G HN 0.197 nan 8.290 nan 0.000 0.502 130 W N 0.436 121.582 121.300 -0.257 0.000 2.193 130 W HA 0.438 5.097 4.660 -0.001 0.000 0.338 130 W C 0.619 177.022 176.519 -0.193 0.000 1.310 130 W CA -0.902 56.228 57.345 -0.358 0.000 1.243 130 W CB 0.315 29.505 29.460 -0.450 0.000 1.165 130 W HN 0.261 nan 8.180 nan 0.000 0.566 131 D N 2.076 122.533 120.400 0.094 0.000 2.343 131 D HA -0.022 4.618 4.640 -0.001 0.000 0.255 131 D C 1.003 177.349 176.300 0.076 0.000 1.187 131 D CA 0.088 54.130 54.000 0.070 0.000 0.875 131 D CB 1.494 42.332 40.800 0.064 0.000 1.136 131 D HN 0.179 nan 8.370 nan 0.000 0.469 132 V N 5.307 125.233 119.914 0.020 0.000 2.380 132 V HA -0.273 3.847 4.120 -0.001 0.000 0.251 132 V C 1.965 178.003 176.094 -0.093 0.000 1.063 132 V CA 1.992 64.251 62.300 -0.067 0.000 1.055 132 V CB -0.274 31.438 31.823 -0.186 0.000 0.657 132 V HN 0.609 nan 8.190 nan 0.000 0.455 133 K N 0.499 120.865 120.400 -0.057 0.000 2.280 133 K HA -0.137 4.182 4.320 -0.001 0.000 0.202 133 K C 1.262 177.836 176.600 -0.043 0.000 1.047 133 K CA 1.557 57.811 56.287 -0.056 0.000 0.942 133 K CB -0.157 32.322 32.500 -0.035 0.000 0.739 133 K HN 0.784 nan 8.250 nan 0.000 0.457 134 E N 0.485 120.679 120.200 -0.010 0.000 2.685 134 E HA 0.180 4.530 4.350 -0.001 0.000 0.208 134 E C -0.577 175.967 176.600 -0.093 0.000 0.996 134 E CA -0.271 56.090 56.400 -0.065 0.000 1.054 134 E CB 0.760 30.403 29.700 -0.095 0.000 1.075 134 E HN -0.107 nan 8.360 nan 0.000 0.460 135 S N 0.571 116.261 115.700 -0.017 0.000 2.648 135 S HA 0.867 5.336 4.470 -0.001 0.000 0.305 135 S C -0.554 174.054 174.600 0.014 0.000 1.094 135 S CA -0.485 57.724 58.200 0.014 0.000 0.983 135 S CB 1.893 65.285 63.200 0.321 0.000 1.101 135 S HN 0.446 nan 8.310 nan 0.000 0.514 136 A N 0.719 123.501 122.820 -0.063 0.000 2.612 136 A HA 0.727 5.046 4.320 -0.001 0.000 0.293 136 A C -1.572 176.003 177.584 -0.015 0.000 1.075 136 A CA -0.591 51.417 52.037 -0.048 0.000 0.680 136 A CB 0.882 19.588 19.000 -0.490 0.000 1.279 136 A HN 0.567 nan 8.150 nan 0.000 0.411 137 V N 1.836 121.715 119.914 -0.058 0.000 2.427 137 V HA 0.548 4.667 4.120 -0.001 0.000 0.286 137 V C 0.120 176.350 176.094 0.225 0.000 1.034 137 V CA -0.241 62.038 62.300 -0.035 0.000 0.893 137 V CB 1.502 33.131 31.823 -0.324 0.000 0.982 137 V HN 0.878 nan 8.190 nan 0.000 0.452 138 M N 4.915 124.678 119.600 0.271 0.000 2.072 138 M HA 0.675 5.155 4.480 -0.001 0.000 0.331 138 M C -0.307 176.017 176.300 0.041 0.000 1.004 138 M CA -0.596 54.793 55.300 0.149 0.000 0.952 138 M CB 1.063 33.583 32.600 -0.133 0.000 1.511 138 M HN 0.732 nan 8.290 nan 0.000 0.422 139 A N 7.169 130.013 122.820 0.040 0.000 2.273 139 A HA 0.559 4.879 4.320 -0.001 0.000 0.320 139 A C -0.569 177.019 177.584 0.006 0.000 1.358 139 A CA -0.645 51.398 52.037 0.011 0.000 0.910 139 A CB -0.109 18.894 19.000 0.006 0.000 1.159 139 A HN 0.937 nan 8.150 nan 0.000 0.526 140 I N 3.650 124.215 120.570 -0.008 0.000 2.347 140 I HA 0.217 4.386 4.170 -0.001 0.000 0.294 140 I C 0.897 177.014 176.117 0.001 0.000 1.090 140 I CA 0.136 61.431 61.300 -0.009 0.000 1.314 140 I CB 0.710 38.699 38.000 -0.018 0.000 1.423 140 I HN 0.687 nan 8.210 nan 0.000 0.503 141 T N 2.584 117.142 114.554 0.007 0.000 2.940 141 T HA 0.781 5.131 4.350 -0.001 0.000 0.288 141 T C -0.114 174.593 174.700 0.011 0.000 1.033 141 T CA -0.906 61.200 62.100 0.009 0.000 1.033 141 T CB 2.162 71.038 68.868 0.012 0.000 1.079 141 T HN 0.565 nan 8.240 nan 0.000 0.496 142 A N 2.081 124.909 122.820 0.012 0.000 3.248 142 A HA 0.416 4.736 4.320 -0.001 0.000 0.315 142 A C 0.994 178.587 177.584 0.016 0.000 0.974 142 A CA -0.799 51.247 52.037 0.015 0.000 0.939 142 A CB -0.570 18.440 19.000 0.017 0.000 1.061 142 A HN 0.751 nan 8.150 nan 0.000 0.481 143 N N 0.845 119.555 118.700 0.015 0.000 2.443 143 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 143 N C 0.999 176.519 175.510 0.017 0.000 1.037 143 N CA 1.397 54.456 53.050 0.015 0.000 0.896 143 N CB 0.171 38.667 38.487 0.015 0.000 0.959 143 N HN 0.734 nan 8.380 nan 0.000 0.442 144 E N -0.214 119.997 120.200 0.018 0.000 2.358 144 E HA -0.014 4.336 4.350 -0.001 0.000 0.195 144 E C 0.234 176.849 176.600 0.025 0.000 1.010 144 E CA 0.154 56.566 56.400 0.020 0.000 0.856 144 E CB 0.030 29.742 29.700 0.019 0.000 0.795 144 E HN 0.174 nan 8.360 nan 0.000 0.504 145 L N 1.310 122.549 121.223 0.028 0.000 2.265 145 L HA 0.230 4.569 4.340 -0.001 0.000 0.289 145 L C 0.493 177.382 176.870 0.032 0.000 1.033 145 L CA -0.157 54.705 54.840 0.037 0.000 0.814 145 L CB 1.255 43.339 42.059 0.041 0.000 1.203 145 L HN -0.183 nan 8.230 nan 0.000 0.423 146 D N 1.746 122.167 120.400 0.035 0.000 2.106 146 D HA -0.252 4.387 4.640 -0.001 0.000 0.191 146 D C 1.696 178.012 176.300 0.027 0.000 0.997 146 D CA 2.144 56.160 54.000 0.027 0.000 0.834 146 D CB 0.351 41.166 40.800 0.025 0.000 0.956 146 D HN 0.741 nan 8.370 nan 0.000 0.448 147 T N -1.376 113.201 114.554 0.040 0.000 2.759 147 T HA -0.183 4.166 4.350 -0.001 0.000 0.269 147 T C 1.817 176.525 174.700 0.013 0.000 1.042 147 T CA 1.990 64.112 62.100 0.036 0.000 1.140 147 T CB -0.562 68.339 68.868 0.056 0.000 0.864 147 T HN 0.259 nan 8.240 nan 0.000 0.455 148 A N 1.161 123.987 122.820 0.010 0.000 1.873 148 A HA -0.004 4.316 4.320 -0.001 0.000 0.215 148 A C 2.426 180.010 177.584 -0.000 0.000 1.186 148 A CA 1.765 53.801 52.037 -0.002 0.000 0.616 148 A CB -0.741 18.262 19.000 0.004 0.000 0.823 148 A HN 0.549 nan 8.150 nan 0.000 0.442 149 R N -0.565 119.940 120.500 0.007 0.000 2.091 149 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 149 R C 2.405 178.707 176.300 0.004 0.000 1.136 149 R CA 1.498 57.602 56.100 0.006 0.000 0.959 149 R CB -0.206 30.100 30.300 0.010 0.000 0.856 149 R HN 0.481 nan 8.270 nan 0.000 0.437 150 R N -0.389 120.115 120.500 0.006 0.000 2.115 150 R HA -0.078 4.262 4.340 -0.001 0.000 0.230 150 R C 2.327 178.628 176.300 0.002 0.000 1.111 150 R CA 1.139 57.243 56.100 0.007 0.000 0.976 150 R CB -0.092 30.218 30.300 0.016 0.000 0.870 150 R HN 0.253 nan 8.270 nan 0.000 0.445 151 R N -0.177 120.321 120.500 -0.004 0.000 2.057 151 R HA -0.062 4.278 4.340 -0.001 0.000 0.229 151 R C 2.530 178.821 176.300 -0.015 0.000 1.136 151 R CA 1.945 58.037 56.100 -0.014 0.000 0.952 151 R CB -0.469 29.814 30.300 -0.028 0.000 0.848 151 R HN 0.308 nan 8.270 nan 0.000 0.430 152 T N -1.702 112.844 114.554 -0.013 0.000 2.821 152 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 152 T C 1.927 176.619 174.700 -0.013 0.000 1.046 152 T CA 1.686 63.778 62.100 -0.014 0.000 1.139 152 T CB -0.425 68.438 68.868 -0.009 0.000 0.871 152 T HN 0.086 nan 8.240 nan 0.000 0.454 153 T N 1.486 116.036 114.554 -0.008 0.000 2.737 153 T HA 0.108 4.457 4.350 -0.001 0.000 0.265 153 T C 2.337 177.030 174.700 -0.013 0.000 1.038 153 T CA 1.202 63.297 62.100 -0.008 0.000 1.144 153 T CB -1.085 67.781 68.868 -0.003 0.000 0.866 153 T HN 0.595 nan 8.240 nan 0.000 0.434 154 G N 0.666 109.460 108.800 -0.011 0.000 2.442 154 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.219 154 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.219 154 G C 1.870 176.757 174.900 -0.021 0.000 1.141 154 G CA 1.322 46.415 45.100 -0.013 0.000 0.763 154 G HN 0.521 nan 8.290 nan 0.000 0.554 155 S N -0.215 115.470 115.700 -0.024 0.000 2.355 155 S HA -0.027 4.442 4.470 -0.001 0.000 0.222 155 S C 2.497 177.071 174.600 -0.044 0.000 1.031 155 S CA 1.407 59.586 58.200 -0.034 0.000 0.993 155 S CB -0.288 62.892 63.200 -0.034 0.000 0.859 155 S HN 0.358 nan 8.310 nan 0.000 0.453 156 M N 0.936 120.511 119.600 -0.041 0.000 2.159 156 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 156 M C 1.603 177.879 176.300 -0.039 0.000 1.063 156 M CA 1.428 56.700 55.300 -0.047 0.000 1.110 156 M CB -0.504 32.077 32.600 -0.032 0.000 1.374 156 M HN 0.261 nan 8.290 nan 0.000 0.411 157 D N 0.629 121.011 120.400 -0.031 0.000 2.117 157 D HA -0.087 4.553 4.640 -0.001 0.000 0.197 157 D C 1.986 178.260 176.300 -0.044 0.000 0.987 157 D CA 1.576 55.558 54.000 -0.029 0.000 0.829 157 D CB -0.200 40.587 40.800 -0.022 0.000 0.961 157 D HN 0.325 nan 8.370 nan 0.000 0.460 158 A N 0.523 123.313 122.820 -0.050 0.000 1.902 158 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 158 A C 2.372 179.892 177.584 -0.105 0.000 1.181 158 A CA 0.869 52.865 52.037 -0.068 0.000 0.623 158 A CB -0.755 18.215 19.000 -0.051 0.000 0.818 158 A HN 0.198 nan 8.150 nan 0.000 0.443 159 L N -0.784 120.386 121.223 -0.089 0.000 2.056 159 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 159 L C 2.600 179.433 176.870 -0.062 0.000 1.078 159 L CA 1.610 56.394 54.840 -0.094 0.000 0.749 159 L CB -0.338 41.662 42.059 -0.098 0.000 0.901 159 L HN 0.350 nan 8.230 nan 0.000 0.433 160 K N -0.258 120.123 120.400 -0.032 0.000 2.097 160 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 160 K C 2.185 178.752 176.600 -0.057 0.000 1.050 160 K CA 1.198 57.481 56.287 -0.007 0.000 0.938 160 K CB -0.166 32.332 32.500 -0.003 0.000 0.718 160 K HN 0.271 nan 8.250 nan 0.000 0.442 161 A N 1.420 124.190 122.820 -0.084 0.000 1.930 161 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 161 A C 2.261 179.750 177.584 -0.158 0.000 1.175 161 A CA 1.631 53.611 52.037 -0.095 0.000 0.627 161 A CB -0.462 18.489 19.000 -0.081 0.000 0.815 161 A HN 0.305 nan 8.150 nan 0.000 0.443 162 A N -1.965 120.684 122.820 -0.285 0.000 2.209 162 A HA 0.383 4.703 4.320 -0.001 0.000 0.212 162 A C 1.735 179.074 177.584 -0.409 0.000 1.158 162 A CA 1.432 53.165 52.037 -0.507 0.000 0.742 162 A CB -0.743 17.561 19.000 -1.160 0.000 0.790 162 A HN 1.842 nan 8.150 nan 0.000 0.472 163 G N -2.494 106.180 108.800 -0.209 0.000 2.175 163 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.182 163 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.182 163 G C -0.004 174.903 174.900 0.013 0.000 1.003 163 G CA -0.101 44.953 45.100 -0.077 0.000 0.666 163 G HN 0.526 nan 8.290 nan 0.000 0.506 164 F N 3.507 123.419 119.950 -0.065 0.000 2.504 164 F HA 0.515 5.041 4.527 -0.001 0.000 0.369 164 F C -1.469 174.324 175.800 -0.011 0.000 1.082 164 F CA -2.072 55.956 58.000 0.047 0.000 1.216 164 F CB 0.731 39.784 39.000 0.087 0.000 1.108 164 F HN -0.057 nan 8.300 nan 0.000 0.554 165 P HA -0.064 nan 4.420 nan 0.000 0.258 165 P C 0.493 177.805 177.300 0.020 0.000 1.187 165 P CA 0.521 63.536 63.100 -0.142 0.000 0.767 165 P CB 0.445 31.993 31.700 -0.253 0.000 0.770 166 E N 3.455 123.672 120.200 0.027 0.000 2.147 166 E HA -0.264 4.085 4.350 -0.001 0.000 0.199 166 E C 1.544 178.141 176.600 -0.005 0.000 1.005 166 E CA 1.473 57.891 56.400 0.030 0.000 0.810 166 E CB 0.080 29.787 29.700 0.012 0.000 0.736 166 E HN 0.527 nan 8.360 nan 0.000 0.460 167 K N 0.192 120.581 120.400 -0.019 0.000 2.525 167 K HA -0.097 4.222 4.320 -0.001 0.000 0.192 167 K C 1.043 177.572 176.600 -0.117 0.000 1.029 167 K CA 0.788 57.061 56.287 -0.022 0.000 1.029 167 K CB 0.216 32.728 32.500 0.021 0.000 0.814 167 K HN 0.066 nan 8.250 nan 0.000 0.503 168 Q N 0.958 120.666 119.800 -0.153 0.000 2.189 168 Q HA 0.309 4.648 4.340 -0.001 0.000 0.221 168 Q C -0.675 175.000 176.000 -0.541 0.000 0.848 168 Q CA -0.211 55.397 55.803 -0.325 0.000 1.007 168 Q CB 0.593 29.289 28.738 -0.070 0.000 1.116 168 Q HN 0.328 nan 8.270 nan 0.000 0.481 169 I N 1.612 121.892 120.570 -0.483 0.000 2.307 169 I HA 0.221 4.391 4.170 -0.001 0.000 0.289 169 I C -1.027 174.834 176.117 -0.426 0.000 1.021 169 I CA -0.840 60.250 61.300 -0.350 0.000 1.224 169 I CB 0.440 38.371 38.000 -0.115 0.000 1.376 169 I HN 0.029 nan 8.210 nan 0.000 0.470 170 Y N 4.842 125.191 120.300 0.081 0.000 2.331 170 Y HA 0.438 4.988 4.550 -0.001 0.000 0.338 170 Y C 0.160 176.096 175.900 0.061 0.000 0.992 170 Y CA -0.909 57.240 58.100 0.080 0.000 1.121 170 Y CB 0.978 39.490 38.460 0.087 0.000 1.184 170 Y HN 0.476 nan 8.280 nan 0.000 0.469 171 Q N 2.017 121.933 119.800 0.193 0.000 2.235 171 Q HA 0.747 5.087 4.340 -0.001 0.000 0.256 171 Q C -1.299 174.757 176.000 0.093 0.000 0.951 171 Q CA -1.159 54.706 55.803 0.104 0.000 0.890 171 Q CB 3.116 31.896 28.738 0.071 0.000 1.279 171 Q HN 0.519 nan 8.270 nan 0.000 0.444 172 V N 3.029 122.974 119.914 0.053 0.000 2.711 172 V HA 0.458 4.578 4.120 -0.001 0.000 0.304 172 V C -2.665 173.438 176.094 0.014 0.000 1.097 172 V CA -2.124 60.194 62.300 0.029 0.000 0.906 172 V CB 2.521 34.347 31.823 0.006 0.000 1.015 172 V HN 0.644 nan 8.190 nan 0.000 0.427 173 P HA 0.328 nan 4.420 nan 0.000 0.284 173 P C -0.734 176.571 177.300 0.009 0.000 1.253 173 P CA 0.013 63.120 63.100 0.013 0.000 0.800 173 P CB 1.393 33.102 31.700 0.016 0.000 0.961 174 T N 0.985 115.545 114.554 0.011 0.000 2.895 174 T HA 0.307 4.657 4.350 -0.001 0.000 0.283 174 T C 1.035 175.746 174.700 0.018 0.000 1.014 174 T CA -0.547 61.562 62.100 0.014 0.000 1.037 174 T CB 0.716 69.594 68.868 0.017 0.000 1.006 174 T HN 0.147 nan 8.240 nan 0.000 0.468 175 K N 1.470 121.882 120.400 0.022 0.000 2.305 175 K HA 0.195 4.514 4.320 -0.001 0.000 0.199 175 K C 0.310 176.924 176.600 0.024 0.000 1.047 175 K CA 0.281 56.581 56.287 0.022 0.000 0.976 175 K CB 0.364 32.878 32.500 0.023 0.000 0.765 175 K HN 0.649 nan 8.250 nan 0.000 0.474 176 S N -0.348 115.368 115.700 0.028 0.000 2.546 176 S HA 0.357 4.826 4.470 -0.001 0.000 0.274 176 S C -0.874 173.745 174.600 0.032 0.000 1.121 176 S CA -1.206 57.012 58.200 0.029 0.000 0.887 176 S CB 1.267 64.485 63.200 0.029 0.000 1.094 176 S HN -0.072 nan 8.310 nan 0.000 0.474 177 N N 3.129 121.849 118.700 0.034 0.000 3.245 177 N HA 0.300 5.040 4.740 -0.001 0.000 0.296 177 N C -0.909 174.624 175.510 0.038 0.000 1.254 177 N CA 0.131 53.202 53.050 0.035 0.000 1.190 177 N CB -0.287 38.224 38.487 0.039 0.000 1.460 177 N HN 0.837 nan 8.380 nan 0.000 0.538 178 D N -2.235 118.187 120.400 0.037 0.000 2.692 178 D HA 0.218 4.858 4.640 -0.001 0.000 0.303 178 D C 1.002 177.325 176.300 0.039 0.000 1.278 178 D CA -0.691 53.330 54.000 0.034 0.000 0.852 178 D CB 0.362 41.182 40.800 0.032 0.000 1.375 178 D HN -0.104 nan 8.370 nan 0.000 0.453 179 I N -0.408 120.179 120.570 0.028 0.000 2.202 179 I HA -0.078 4.091 4.170 -0.001 0.000 0.242 179 I C -0.917 175.244 176.117 0.073 0.000 1.091 179 I CA 0.961 62.285 61.300 0.041 0.000 1.368 179 I CB -1.144 36.855 38.000 -0.001 0.000 1.058 179 I HN 0.312 nan 8.210 nan 0.000 0.410 180 P HA -0.147 nan 4.420 nan 0.000 0.215 180 P C 1.620 178.988 177.300 0.114 0.000 1.157 180 P CA 1.799 64.926 63.100 0.045 0.000 0.868 180 P CB -0.235 31.463 31.700 -0.003 0.000 0.788 181 G N 0.000 108.849 108.800 0.081 0.000 2.421 181 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 181 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 181 G C 1.675 176.623 174.900 0.081 0.000 1.171 181 G CA 1.036 46.180 45.100 0.073 0.000 0.775 181 G HN 0.330 nan 8.290 nan 0.000 0.543 182 A N 0.189 123.058 122.820 0.082 0.000 1.930 182 A HA 0.114 4.434 4.320 -0.001 0.000 0.217 182 A C 2.149 179.774 177.584 0.069 0.000 1.175 182 A CA 1.473 53.545 52.037 0.059 0.000 0.627 182 A CB -0.524 18.510 19.000 0.057 0.000 0.815 182 A HN 0.408 nan 8.150 nan 0.000 0.443 183 F N 1.308 121.242 119.950 -0.028 0.000 2.069 183 F HA -0.246 4.281 4.527 -0.001 0.000 0.298 183 F C 1.876 177.653 175.800 -0.038 0.000 1.113 183 F CA 2.304 60.284 58.000 -0.034 0.000 1.214 183 F CB -0.175 38.811 39.000 -0.023 0.000 0.978 183 F HN 0.233 nan 8.300 nan 0.000 0.474 184 D N 0.507 121.005 120.400 0.163 0.000 2.104 184 D HA -0.188 4.452 4.640 -0.001 0.000 0.194 184 D C 2.395 178.650 176.300 -0.075 0.000 0.994 184 D CA 1.608 55.635 54.000 0.045 0.000 0.830 184 D CB -0.771 40.098 40.800 0.115 0.000 0.959 184 D HN 0.405 nan 8.370 nan 0.000 0.452 185 A N 1.112 123.902 122.820 -0.050 0.000 1.858 185 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 185 A C 2.340 179.840 177.584 -0.139 0.000 1.190 185 A CA 2.604 54.600 52.037 -0.069 0.000 0.617 185 A CB -0.860 18.117 19.000 -0.037 0.000 0.827 185 A HN 0.250 nan 8.150 nan 0.000 0.443 186 A N -0.031 122.667 122.820 -0.204 0.000 1.877 186 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 186 A C 1.969 179.337 177.584 -0.360 0.000 1.186 186 A CA 2.158 54.015 52.037 -0.300 0.000 0.620 186 A CB -0.848 17.957 19.000 -0.325 0.000 0.822 186 A HN 0.621 nan 8.150 nan 0.000 0.443 187 N N 0.400 118.840 118.700 -0.434 0.000 2.094 187 N HA -0.200 4.539 4.740 -0.001 0.000 0.191 187 N C 1.978 177.353 175.510 -0.224 0.000 1.023 187 N CA 2.378 55.189 53.050 -0.398 0.000 0.857 187 N CB -0.250 37.903 38.487 -0.557 0.000 1.013 187 N HN 0.529 nan 8.380 nan 0.000 0.426 188 S N -0.704 114.895 115.700 -0.169 0.000 2.382 188 S HA -0.190 4.280 4.470 -0.001 0.000 0.228 188 S C 1.986 176.532 174.600 -0.090 0.000 1.027 188 S CA 1.260 59.400 58.200 -0.100 0.000 0.991 188 S CB -0.407 62.751 63.200 -0.069 0.000 0.823 188 S HN 0.375 nan 8.310 nan 0.000 0.469 189 M N 1.629 121.166 119.600 -0.104 0.000 2.156 189 M HA 0.252 4.732 4.480 -0.001 0.000 0.264 189 M C 1.889 178.176 176.300 -0.022 0.000 1.067 189 M CA 1.316 56.588 55.300 -0.047 0.000 1.131 189 M CB -0.802 31.745 32.600 -0.089 0.000 1.368 189 M HN 0.373 nan 8.290 nan 0.000 0.416 190 L N -0.433 120.682 121.223 -0.180 0.000 2.043 190 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 190 L C 2.316 179.242 176.870 0.092 0.000 1.075 190 L CA 1.540 56.322 54.840 -0.096 0.000 0.752 190 L CB -1.190 40.754 42.059 -0.192 0.000 0.891 190 L HN 0.403 nan 8.230 nan 0.000 0.432 191 V N -3.649 116.269 119.914 0.008 0.000 3.141 191 V HA -0.165 3.955 4.120 -0.001 0.000 0.265 191 V C 1.853 177.933 176.094 -0.024 0.000 1.126 191 V CA 1.088 63.395 62.300 0.013 0.000 1.141 191 V CB -0.624 31.190 31.823 -0.016 0.000 0.743 191 V HN 0.509 nan 8.190 nan 0.000 0.492 192 Q N -0.626 119.132 119.800 -0.070 0.000 2.424 192 Q HA 0.132 4.471 4.340 -0.001 0.000 0.204 192 Q C 0.361 176.061 176.000 -0.501 0.000 0.933 192 Q CA 0.521 56.169 55.803 -0.259 0.000 0.929 192 Q CB 0.137 28.658 28.738 -0.360 0.000 1.037 192 Q HN 0.756 nan 8.270 nan 0.000 0.511 193 H N 0.518 119.633 119.070 0.074 0.000 2.317 193 H HA 0.145 4.701 4.556 -0.001 0.000 0.231 193 H C -1.772 173.656 175.328 0.167 0.000 1.442 193 H CA -1.686 54.425 56.048 0.106 0.000 1.336 193 H CB 0.998 30.898 29.762 0.230 0.000 1.533 193 H HN 0.149 nan 8.280 nan 0.000 0.522 194 P HA -0.147 nan 4.420 nan 0.000 0.225 194 P C 1.281 178.643 177.300 0.103 0.000 1.148 194 P CA 0.869 64.055 63.100 0.143 0.000 0.779 194 P CB 0.457 32.188 31.700 0.052 0.000 0.780 195 E N 0.505 120.757 120.200 0.088 0.000 2.418 195 E HA -0.019 4.330 4.350 -0.001 0.000 0.197 195 E C 0.431 177.017 176.600 -0.022 0.000 1.026 195 E CA 0.317 56.734 56.400 0.029 0.000 0.862 195 E CB -0.878 28.847 29.700 0.041 0.000 0.799 195 E HN 0.079 nan 8.360 nan 0.000 0.518 196 V N 2.905 122.816 119.914 -0.005 0.000 2.488 196 V HA 0.064 4.184 4.120 -0.001 0.000 0.277 196 V C 1.108 177.123 176.094 -0.132 0.000 1.046 196 V CA -0.233 61.928 62.300 -0.231 0.000 0.986 196 V CB 1.486 32.916 31.823 -0.656 0.000 0.989 196 V HN 0.091 nan 8.190 nan 0.000 0.475 197 K N 3.096 123.275 120.400 -0.367 0.000 2.354 197 K HA 0.240 4.560 4.320 -0.001 0.000 0.194 197 K C 0.250 176.432 176.600 -0.697 0.000 1.045 197 K CA 0.475 56.471 56.287 -0.484 0.000 1.026 197 K CB 0.363 32.380 32.500 -0.805 0.000 0.866 197 K HN 0.778 nan 8.250 nan 0.000 0.530 198 H N -1.000 117.800 119.070 -0.450 0.000 2.856 198 H HA 0.267 4.823 4.556 -0.001 0.000 0.355 198 H C -1.200 173.717 175.328 -0.685 0.000 1.079 198 H CA -0.780 54.778 56.048 -0.817 0.000 1.240 198 H CB 0.689 29.271 29.762 -1.967 0.000 1.701 198 H HN -0.092 nan 8.280 nan 0.000 0.527 199 W N 2.434 123.590 121.300 -0.240 0.000 2.702 199 W HA 0.517 5.177 4.660 -0.001 0.000 0.331 199 W C -0.440 176.171 176.519 0.153 0.000 1.049 199 W CA -0.715 56.588 57.345 -0.070 0.000 1.230 199 W CB 1.613 30.922 29.460 -0.252 0.000 1.408 199 W HN 0.268 nan 8.180 nan 0.000 0.492 200 L N 5.005 126.462 121.223 0.391 0.000 2.276 200 L HA 0.479 4.818 4.340 -0.001 0.000 0.286 200 L C -0.065 176.900 176.870 0.158 0.000 1.061 200 L CA -0.733 54.239 54.840 0.220 0.000 0.807 200 L CB 0.516 42.590 42.059 0.024 0.000 1.177 200 L HN 0.289 nan 8.230 nan 0.000 0.429 201 I N 4.255 124.880 120.570 0.092 0.000 2.330 201 I HA 0.304 4.474 4.170 -0.001 0.000 0.289 201 I C -0.273 175.849 176.117 0.008 0.000 1.001 201 I CA -0.574 60.749 61.300 0.038 0.000 1.193 201 I CB 1.931 39.946 38.000 0.024 0.000 1.345 201 I HN 0.239 nan 8.210 nan 0.000 0.461 202 V N 5.550 125.460 119.914 -0.005 0.000 2.398 202 V HA 0.817 4.937 4.120 -0.001 0.000 0.286 202 V C 0.458 176.547 176.094 -0.008 0.000 1.026 202 V CA -0.249 62.041 62.300 -0.017 0.000 0.868 202 V CB 1.553 33.358 31.823 -0.030 0.000 0.982 202 V HN 0.973 nan 8.190 nan 0.000 0.443 203 G N 3.294 112.090 108.800 -0.005 0.000 2.720 203 G HA2 0.473 4.433 3.960 -0.001 0.000 0.295 203 G HA3 0.473 4.433 3.960 -0.001 0.000 0.295 203 G C -0.028 174.867 174.900 -0.009 0.000 1.437 203 G CA -0.415 44.685 45.100 0.001 0.000 0.886 203 G HN 0.759 nan 8.290 nan 0.000 0.509 204 M N 0.438 120.028 119.600 -0.016 0.000 2.476 204 M HA 0.243 4.723 4.480 -0.001 0.000 0.262 204 M C 0.497 176.760 176.300 -0.062 0.000 1.079 204 M CA 0.928 56.204 55.300 -0.039 0.000 1.104 204 M CB -0.320 32.259 32.600 -0.035 0.000 1.409 204 M HN 0.524 nan 8.290 nan 0.000 0.467 205 N N -1.756 116.921 118.700 -0.038 0.000 3.039 205 N HA 0.218 4.957 4.740 -0.001 0.000 0.257 205 N C -0.671 174.857 175.510 0.029 0.000 1.497 205 N CA -0.466 52.551 53.050 -0.056 0.000 0.861 205 N CB 0.043 38.454 38.487 -0.125 0.000 1.479 205 N HN -0.103 nan 8.380 nan 0.000 0.547 206 D N 0.158 120.586 120.400 0.047 0.000 2.104 206 D HA -0.103 4.536 4.640 -0.001 0.000 0.194 206 D C 1.277 177.617 176.300 0.066 0.000 0.994 206 D CA 1.684 55.762 54.000 0.130 0.000 0.830 206 D CB -0.250 40.593 40.800 0.072 0.000 0.959 206 D HN 0.550 nan 8.370 nan 0.000 0.452 207 S N -0.125 115.584 115.700 0.016 0.000 2.382 207 S HA -0.116 4.353 4.470 -0.001 0.000 0.228 207 S C 2.084 176.704 174.600 0.033 0.000 1.027 207 S CA 1.327 59.530 58.200 0.006 0.000 0.991 207 S CB -0.255 62.952 63.200 0.012 0.000 0.823 207 S HN 0.318 nan 8.310 nan 0.000 0.469 208 T N 1.663 116.241 114.554 0.041 0.000 2.777 208 T HA -0.021 4.328 4.350 -0.001 0.000 0.266 208 T C 1.916 176.655 174.700 0.065 0.000 1.040 208 T CA 1.094 63.221 62.100 0.044 0.000 1.141 208 T CB -0.313 68.571 68.868 0.026 0.000 0.868 208 T HN 0.199 nan 8.240 nan 0.000 0.444 209 V N 1.442 121.422 119.914 0.110 0.000 2.379 209 V HA -0.055 4.064 4.120 -0.001 0.000 0.245 209 V C 2.463 178.677 176.094 0.201 0.000 1.044 209 V CA 1.266 63.664 62.300 0.163 0.000 1.036 209 V CB -0.664 31.291 31.823 0.220 0.000 0.664 209 V HN 0.413 nan 8.190 nan 0.000 0.453 210 L N 0.518 121.838 121.223 0.161 0.000 2.046 210 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 210 L C 2.632 179.551 176.870 0.081 0.000 1.077 210 L CA 1.787 56.660 54.840 0.055 0.000 0.747 210 L CB -1.092 40.890 42.059 -0.129 0.000 0.896 210 L HN 0.468 nan 8.230 nan 0.000 0.432 211 G N -0.491 108.362 108.800 0.089 0.000 2.422 211 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.218 211 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.218 211 G C 1.590 176.576 174.900 0.144 0.000 1.146 211 G CA 0.709 45.904 45.100 0.159 0.000 0.769 211 G HN 0.488 nan 8.290 nan 0.000 0.547 212 G N 0.457 109.287 108.800 0.050 0.000 2.418 212 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.217 212 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.217 212 G C 1.775 176.655 174.900 -0.033 0.000 1.158 212 G CA 1.249 46.322 45.100 -0.045 0.000 0.771 212 G HN 0.318 nan 8.290 nan 0.000 0.545 213 V N 0.974 120.926 119.914 0.064 0.000 2.307 213 V HA -0.134 3.985 4.120 -0.001 0.000 0.245 213 V C 2.989 179.145 176.094 0.103 0.000 1.045 213 V CA 1.656 64.011 62.300 0.092 0.000 1.024 213 V CB -0.435 31.497 31.823 0.180 0.000 0.651 213 V HN 0.213 nan 8.190 nan 0.000 0.449 214 R N 0.562 121.154 120.500 0.152 0.000 2.103 214 R HA -0.145 4.195 4.340 -0.001 0.000 0.242 214 R C 2.381 178.856 176.300 0.291 0.000 1.142 214 R CA 1.705 57.945 56.100 0.234 0.000 0.960 214 R CB -1.318 29.154 30.300 0.287 0.000 0.858 214 R HN 0.551 nan 8.270 nan 0.000 0.439 215 A N 0.871 123.766 122.820 0.125 0.000 1.933 215 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 215 A C 2.348 179.857 177.584 -0.125 0.000 1.175 215 A CA 2.276 54.154 52.037 -0.267 0.000 0.628 215 A CB -0.910 17.712 19.000 -0.631 0.000 0.814 215 A HN 0.549 nan 8.150 nan 0.000 0.444 216 T N -1.710 112.785 114.554 -0.098 0.000 2.788 216 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 216 T C 1.536 176.344 174.700 0.180 0.000 1.044 216 T CA 1.648 63.724 62.100 -0.039 0.000 1.139 216 T CB -0.445 68.313 68.868 -0.182 0.000 0.867 216 T HN 0.641 nan 8.240 nan 0.000 0.454 217 E N 1.108 121.402 120.200 0.157 0.000 2.106 217 E HA 0.062 4.412 4.350 -0.001 0.000 0.192 217 E C 2.519 179.216 176.600 0.160 0.000 0.984 217 E CA 0.789 57.293 56.400 0.174 0.000 0.806 217 E CB -0.555 29.233 29.700 0.147 0.000 0.750 217 E HN 0.687 nan 8.360 nan 0.000 0.458 218 G N 0.596 109.491 108.800 0.158 0.000 2.534 218 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 218 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 218 G C 1.346 176.315 174.900 0.114 0.000 1.128 218 G CA 0.233 45.421 45.100 0.147 0.000 0.784 218 G HN 0.059 nan 8.290 nan 0.000 0.542 219 Q N -0.146 119.739 119.800 0.142 0.000 2.204 219 Q HA 0.221 4.560 4.340 -0.001 0.000 0.209 219 Q C 1.444 177.519 176.000 0.125 0.000 0.861 219 Q CA 0.400 56.298 55.803 0.158 0.000 0.971 219 Q CB 0.614 29.493 28.738 0.235 0.000 1.095 219 Q HN 0.488 nan 8.270 nan 0.000 0.486 220 G N 0.873 109.733 108.800 0.101 0.000 2.136 220 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 220 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 220 G C -0.252 174.609 174.900 -0.065 0.000 0.989 220 G CA -0.295 44.798 45.100 -0.013 0.000 0.682 220 G HN 0.269 nan 8.290 nan 0.000 0.522 221 F N 1.599 121.582 119.950 0.055 0.000 2.396 221 F HA 0.516 5.043 4.527 -0.001 0.000 0.343 221 F C 1.111 176.958 175.800 0.078 0.000 1.104 221 F CA -0.243 57.800 58.000 0.071 0.000 1.161 221 F CB 1.113 40.179 39.000 0.111 0.000 1.146 221 F HN 0.260 nan 8.300 nan 0.000 0.522 222 K N 1.796 122.330 120.400 0.224 0.000 2.087 222 K HA 0.704 5.023 4.320 -0.001 0.000 0.255 222 K C 0.682 177.419 176.600 0.229 0.000 0.988 222 K CA -0.307 56.089 56.287 0.182 0.000 0.915 222 K CB 1.217 33.790 32.500 0.121 0.000 1.043 222 K HN 0.598 nan 8.250 nan 0.000 0.457 223 A N 1.818 124.759 122.820 0.203 0.000 1.948 223 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 223 A C 2.289 180.025 177.584 0.253 0.000 1.177 223 A CA 2.272 54.439 52.037 0.216 0.000 0.636 223 A CB -1.215 17.892 19.000 0.178 0.000 0.815 223 A HN 0.919 nan 8.150 nan 0.000 0.449 224 A N -0.643 122.322 122.820 0.242 0.000 2.070 224 A HA -0.123 4.197 4.320 -0.001 0.000 0.220 224 A C 1.470 179.338 177.584 0.474 0.000 1.159 224 A CA 1.579 53.793 52.037 0.296 0.000 0.656 224 A CB -0.325 18.820 19.000 0.242 0.000 0.800 224 A HN 0.481 nan 8.150 nan 0.000 0.453 225 D N -0.580 120.053 120.400 0.388 0.000 2.328 225 D HA 0.162 4.801 4.640 -0.001 0.000 0.221 225 D C -0.131 176.343 176.300 0.290 0.000 1.072 225 D CA 0.365 54.540 54.000 0.292 0.000 0.850 225 D CB 0.378 41.336 40.800 0.263 0.000 0.922 225 D HN 0.223 nan 8.370 nan 0.000 0.516 226 I N 1.233 122.080 120.570 0.463 0.000 2.545 226 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 226 I C -0.191 176.179 176.117 0.422 0.000 1.040 226 I CA -0.773 60.773 61.300 0.410 0.000 1.068 226 I CB 2.234 40.383 38.000 0.249 0.000 1.251 226 I HN -0.262 nan 8.210 nan 0.000 0.424 227 I N 4.271 125.068 120.570 0.378 0.000 2.468 227 I HA 0.583 4.753 4.170 -0.001 0.000 0.285 227 I C 0.135 176.307 176.117 0.091 0.000 1.039 227 I CA -0.320 61.068 61.300 0.146 0.000 1.074 227 I CB 2.258 40.205 38.000 -0.087 0.000 1.228 227 I HN 0.665 nan 8.210 nan 0.000 0.436 228 G N 7.018 115.842 108.800 0.041 0.000 2.590 228 G HA2 0.790 4.749 3.960 -0.001 0.000 0.310 228 G HA3 0.790 4.749 3.960 -0.001 0.000 0.310 228 G C -1.017 173.735 174.900 -0.247 0.000 1.347 228 G CA -0.397 44.680 45.100 -0.039 0.000 0.963 228 G HN 0.467 nan 8.290 nan 0.000 0.494 229 I N 2.514 122.945 120.570 -0.232 0.000 2.410 229 I HA 0.407 4.577 4.170 -0.001 0.000 0.286 229 I C 0.993 176.968 176.117 -0.238 0.000 1.009 229 I CA -0.686 60.423 61.300 -0.318 0.000 1.111 229 I CB 1.927 39.854 38.000 -0.121 0.000 1.262 229 I HN 0.566 nan 8.210 nan 0.000 0.443 230 G N 6.553 115.183 108.800 -0.283 0.000 2.525 230 G HA2 0.753 4.712 3.960 -0.001 0.000 0.287 230 G HA3 0.753 4.712 3.960 -0.001 0.000 0.287 230 G C -0.528 174.379 174.900 0.012 0.000 1.350 230 G CA -0.434 44.690 45.100 0.041 0.000 1.039 230 G HN 0.496 nan 8.290 nan 0.000 0.513 231 I N 0.038 120.622 120.570 0.022 0.000 2.534 231 I HA 0.388 4.558 4.170 -0.001 0.000 0.288 231 I C -0.253 175.823 176.117 -0.069 0.000 1.077 231 I CA -0.588 60.687 61.300 -0.041 0.000 1.051 231 I CB 2.408 40.353 38.000 -0.092 0.000 1.234 231 I HN 0.581 nan 8.210 nan 0.000 0.425 232 N N 3.357 122.030 118.700 -0.045 0.000 2.463 232 N HA -0.102 4.637 4.740 -0.001 0.000 0.207 232 N C 0.885 176.503 175.510 0.180 0.000 1.660 232 N CA 1.171 54.246 53.050 0.042 0.000 3.294 232 N CB -0.690 37.818 38.487 0.035 0.000 1.508 232 N HN 0.947 nan 8.380 nan 0.000 1.132 233 G N 0.659 109.534 108.800 0.125 0.000 4.148 233 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.221 233 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.221 233 G C 1.162 176.128 174.900 0.110 0.000 1.373 233 G CA 2.374 47.544 45.100 0.117 0.000 0.940 233 G HN 1.176 nan 8.290 nan 0.000 0.610 234 V N -0.906 119.076 119.914 0.114 0.000 2.490 234 V HA -0.001 4.119 4.120 -0.001 0.000 0.250 234 V C 2.096 178.232 176.094 0.070 0.000 1.061 234 V CA 2.996 65.347 62.300 0.085 0.000 1.064 234 V CB -0.630 31.225 31.823 0.052 0.000 0.670 234 V HN 0.390 nan 8.190 nan 0.000 0.461 235 D N 1.449 121.898 120.400 0.081 0.000 2.269 235 D HA 0.119 4.758 4.640 -0.001 0.000 0.208 235 D C 1.937 178.213 176.300 -0.040 0.000 0.963 235 D CA 1.510 55.530 54.000 0.032 0.000 0.864 235 D CB -0.096 40.727 40.800 0.038 0.000 0.936 235 D HN 0.641 nan 8.370 nan 0.000 0.505 236 A N 0.081 122.880 122.820 -0.034 0.000 2.275 236 A HA 0.136 4.456 4.320 -0.001 0.000 0.212 236 A C 2.086 179.564 177.584 -0.176 0.000 1.201 236 A CA -0.058 51.891 52.037 -0.147 0.000 0.843 236 A CB -0.023 19.030 19.000 0.088 0.000 0.873 236 A HN 0.055 nan 8.150 nan 0.000 0.492 237 V N 0.927 120.785 119.914 -0.093 0.000 2.343 237 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 237 V C 3.030 179.036 176.094 -0.148 0.000 1.051 237 V CA 2.500 64.737 62.300 -0.106 0.000 1.036 237 V CB -0.777 31.088 31.823 0.071 0.000 0.654 237 V HN 0.830 nan 8.190 nan 0.000 0.451 238 S N 0.032 115.668 115.700 -0.106 0.000 2.419 238 S HA -0.264 4.205 4.470 -0.001 0.000 0.233 238 S C 1.870 176.379 174.600 -0.152 0.000 1.016 238 S CA 1.786 59.928 58.200 -0.097 0.000 0.974 238 S CB -0.339 62.820 63.200 -0.068 0.000 0.786 238 S HN 0.632 nan 8.310 nan 0.000 0.492 239 E N 1.654 121.713 120.200 -0.235 0.000 2.046 239 E HA 0.045 4.394 4.350 -0.001 0.000 0.190 239 E C 1.916 178.392 176.600 -0.207 0.000 0.982 239 E CA 1.247 57.497 56.400 -0.250 0.000 0.800 239 E CB -0.577 28.845 29.700 -0.463 0.000 0.756 239 E HN 0.624 nan 8.360 nan 0.000 0.449 240 L N 0.137 121.164 121.223 -0.327 0.000 2.275 240 L HA -0.065 4.274 4.340 -0.001 0.000 0.215 240 L C 2.132 178.680 176.870 -0.535 0.000 1.119 240 L CA 0.951 55.467 54.840 -0.540 0.000 0.790 240 L CB -0.166 41.288 42.059 -1.009 0.000 0.919 240 L HN 0.074 nan 8.230 nan 0.000 0.443 241 S N -1.044 114.465 115.700 -0.319 0.000 2.527 241 S HA 0.013 4.482 4.470 -0.001 0.000 0.222 241 S C 0.790 175.405 174.600 0.025 0.000 0.985 241 S CA 0.248 58.452 58.200 0.006 0.000 0.921 241 S CB -0.040 63.197 63.200 0.061 0.000 0.772 241 S HN 0.293 nan 8.310 nan 0.000 0.529 242 K N 0.933 121.321 120.400 -0.020 0.000 2.380 242 K HA 0.236 4.556 4.320 -0.001 0.000 0.267 242 K C 1.383 178.003 176.600 0.034 0.000 0.990 242 K CA 0.131 56.421 56.287 0.005 0.000 0.946 242 K CB 0.290 32.787 32.500 -0.005 0.000 0.937 242 K HN 0.137 nan 8.250 nan 0.000 0.491 243 A N 3.051 125.894 122.820 0.038 0.000 1.858 243 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 243 A C 0.545 178.159 177.584 0.050 0.000 1.190 243 A CA 1.332 53.397 52.037 0.046 0.000 0.617 243 A CB -0.188 18.836 19.000 0.039 0.000 0.827 243 A HN 0.743 nan 8.150 nan 0.000 0.443 244 Q N -0.642 119.187 119.800 0.048 0.000 2.230 244 Q HA 0.592 4.932 4.340 -0.001 0.000 0.248 244 Q C -0.224 175.816 176.000 0.066 0.000 0.915 244 Q CA -0.420 55.417 55.803 0.057 0.000 0.900 244 Q CB 1.396 30.169 28.738 0.057 0.000 1.229 244 Q HN 0.449 nan 8.270 nan 0.000 0.439 245 A N 1.546 124.415 122.820 0.081 0.000 2.386 245 A HA 0.461 4.780 4.320 -0.001 0.000 0.248 245 A C 0.291 177.945 177.584 0.116 0.000 1.082 245 A CA 0.067 52.164 52.037 0.100 0.000 0.789 245 A CB 0.332 19.403 19.000 0.118 0.000 1.025 245 A HN 0.792 nan 8.150 nan 0.000 0.490 246 T N -2.204 112.436 114.554 0.142 0.000 2.742 246 T HA 0.581 4.931 4.350 -0.001 0.000 0.282 246 T C 1.058 175.880 174.700 0.205 0.000 1.025 246 T CA 0.060 62.257 62.100 0.162 0.000 1.020 246 T CB 1.125 70.080 68.868 0.146 0.000 1.317 246 T HN 1.085 nan 8.240 nan 0.000 0.538 247 G N -0.412 108.517 108.800 0.214 0.000 2.625 247 G HA2 0.073 4.032 3.960 -0.001 0.000 0.214 247 G HA3 0.073 4.032 3.960 -0.001 0.000 0.214 247 G C 0.112 175.159 174.900 0.246 0.000 1.132 247 G CA -0.175 45.063 45.100 0.230 0.000 0.782 247 G HN 0.643 nan 8.290 nan 0.000 0.538 248 F N 1.661 121.676 119.950 0.108 0.000 2.464 248 F HA 0.419 4.945 4.527 -0.001 0.000 0.353 248 F C 1.153 177.009 175.800 0.094 0.000 1.191 248 F CA -1.732 56.315 58.000 0.078 0.000 1.147 248 F CB 0.486 39.500 39.000 0.023 0.000 1.294 248 F HN 0.124 nan 8.300 nan 0.000 0.583 249 Y N 5.015 125.176 120.300 -0.233 0.000 2.243 249 Y HA 0.366 4.915 4.550 -0.001 0.000 0.293 249 Y C 0.979 176.752 175.900 -0.212 0.000 1.124 249 Y CA 1.024 59.029 58.100 -0.159 0.000 1.159 249 Y CB -0.118 38.256 38.460 -0.143 0.000 1.008 249 Y HN 0.527 nan 8.280 nan 0.000 0.527 250 G N -1.254 107.160 108.800 -0.642 0.000 2.428 250 G HA2 0.403 4.362 3.960 -0.001 0.000 0.304 250 G HA3 0.403 4.362 3.960 -0.001 0.000 0.304 250 G C -1.751 172.882 174.900 -0.444 0.000 1.303 250 G CA -0.257 44.545 45.100 -0.496 0.000 0.825 250 G HN 0.223 nan 8.290 nan 0.000 0.484 251 S N -1.401 114.197 115.700 -0.171 0.000 2.556 251 S HA 0.665 5.134 4.470 -0.001 0.000 0.271 251 S C -1.137 173.450 174.600 -0.021 0.000 1.135 251 S CA -0.659 57.510 58.200 -0.052 0.000 0.858 251 S CB 1.336 64.636 63.200 0.165 0.000 1.114 251 S HN 0.670 nan 8.310 nan 0.000 0.468 252 L N 3.771 124.987 121.223 -0.011 0.000 2.261 252 L HA 0.451 4.791 4.340 -0.001 0.000 0.289 252 L C -0.510 176.374 176.870 0.024 0.000 1.059 252 L CA -0.739 54.099 54.840 -0.002 0.000 0.816 252 L CB 0.961 43.011 42.059 -0.015 0.000 1.191 252 L HN 0.528 nan 8.230 nan 0.000 0.431 253 L N 8.060 129.304 121.223 0.036 0.000 2.312 253 L HA 0.469 4.808 4.340 -0.001 0.000 0.287 253 L C -2.312 174.592 176.870 0.056 0.000 1.091 253 L CA -1.388 53.487 54.840 0.059 0.000 0.846 253 L CB 0.328 42.416 42.059 0.048 0.000 1.219 253 L HN 0.256 nan 8.230 nan 0.000 0.439 254 P HA 0.339 nan 4.420 nan 0.000 0.338 254 P C -0.946 176.377 177.300 0.039 0.000 1.308 254 P CA -0.489 62.672 63.100 0.101 0.000 0.753 254 P CB 0.706 32.500 31.700 0.156 0.000 1.579 255 S N 0.464 116.140 115.700 -0.040 0.000 2.080 255 S HA 0.237 4.707 4.470 -0.001 0.000 0.162 255 S C -1.845 172.451 174.600 -0.506 0.000 1.618 255 S CA -0.908 57.165 58.200 -0.212 0.000 1.200 255 S CB 0.132 63.273 63.200 -0.098 0.000 1.135 255 S HN 0.389 nan 8.310 nan 0.000 0.455 256 P HA -0.137 nan 4.420 nan 0.000 0.222 256 P C 0.941 177.833 177.300 -0.681 0.000 1.147 256 P CA 1.092 63.453 63.100 -1.231 0.000 0.790 256 P CB 0.101 30.715 31.700 -1.809 0.000 0.780 257 D N 0.426 120.405 120.400 -0.700 0.000 2.097 257 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 257 D C 1.994 178.015 176.300 -0.465 0.000 0.984 257 D CA 0.906 54.269 54.000 -1.062 0.000 0.826 257 D CB -1.381 38.398 40.800 -1.702 0.000 0.973 257 D HN 0.051 nan 8.370 nan 0.000 0.460 258 V N 1.472 121.222 119.914 -0.274 0.000 2.295 258 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 258 V C 2.548 178.756 176.094 0.189 0.000 1.049 258 V CA 1.970 64.264 62.300 -0.011 0.000 1.024 258 V CB -0.916 30.928 31.823 0.035 0.000 0.648 258 V HN 0.362 nan 8.190 nan 0.000 0.447 259 H N -0.110 118.952 119.070 -0.013 0.000 2.321 259 H HA -0.125 4.431 4.556 -0.001 0.000 0.300 259 H C 2.405 177.855 175.328 0.205 0.000 1.087 259 H CA 1.137 57.250 56.048 0.108 0.000 1.319 259 H CB -0.329 29.498 29.762 0.110 0.000 1.379 259 H HN 0.520 nan 8.280 nan 0.000 0.501 260 G N 0.012 108.975 108.800 0.270 0.000 2.421 260 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.216 260 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.216 260 G C 1.547 176.670 174.900 0.370 0.000 1.171 260 G CA 0.729 45.994 45.100 0.275 0.000 0.775 260 G HN 0.387 nan 8.290 nan 0.000 0.543 261 Y N 0.932 121.378 120.300 0.245 0.000 2.206 261 Y HA 0.111 4.661 4.550 -0.001 0.000 0.292 261 Y C 2.839 178.880 175.900 0.236 0.000 1.123 261 Y CA 1.904 60.158 58.100 0.256 0.000 1.142 261 Y CB -0.071 38.534 38.460 0.241 0.000 1.006 261 Y HN 0.149 nan 8.280 nan 0.000 0.518 262 K N -0.077 120.596 120.400 0.455 0.000 2.057 262 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 262 K C 2.371 179.109 176.600 0.229 0.000 1.050 262 K CA 1.578 58.058 56.287 0.322 0.000 0.935 262 K CB -0.273 32.355 32.500 0.213 0.000 0.715 262 K HN 0.438 nan 8.250 nan 0.000 0.439 263 S N -0.475 115.374 115.700 0.248 0.000 2.368 263 S HA -0.112 4.357 4.470 -0.001 0.000 0.225 263 S C 2.040 176.770 174.600 0.217 0.000 1.030 263 S CA 1.563 59.880 58.200 0.195 0.000 0.999 263 S CB -0.348 62.969 63.200 0.196 0.000 0.844 263 S HN 0.197 nan 8.310 nan 0.000 0.459 264 S N 1.728 117.612 115.700 0.306 0.000 2.368 264 S HA -0.112 4.358 4.470 -0.001 0.000 0.225 264 S C 1.938 176.663 174.600 0.208 0.000 1.030 264 S CA 1.332 59.709 58.200 0.296 0.000 0.999 264 S CB -0.479 62.998 63.200 0.462 0.000 0.844 264 S HN 0.769 nan 8.310 nan 0.000 0.459 265 E N 0.979 121.289 120.200 0.182 0.000 2.047 265 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 265 E C 2.057 178.794 176.600 0.229 0.000 0.987 265 E CA 0.972 57.492 56.400 0.200 0.000 0.799 265 E CB -0.162 29.648 29.700 0.183 0.000 0.752 265 E HN 0.459 nan 8.360 nan 0.000 0.449 266 M N 0.244 119.944 119.600 0.166 0.000 2.117 266 M HA -0.155 4.324 4.480 -0.001 0.000 0.262 266 M C 2.451 178.839 176.300 0.148 0.000 1.065 266 M CA 0.887 56.254 55.300 0.112 0.000 1.114 266 M CB -0.212 32.417 32.600 0.047 0.000 1.361 266 M HN 0.218 nan 8.290 nan 0.000 0.408 267 L N -0.345 120.967 121.223 0.150 0.000 1.989 267 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 267 L C 2.348 179.264 176.870 0.076 0.000 1.071 267 L CA 1.994 56.925 54.840 0.151 0.000 0.749 267 L CB -1.026 41.056 42.059 0.039 0.000 0.890 267 L HN 0.283 nan 8.230 nan 0.000 0.431 268 Y N 0.539 120.763 120.300 -0.125 0.000 2.097 268 Y HA -0.313 4.237 4.550 -0.001 0.000 0.282 268 Y C 2.452 178.357 175.900 0.009 0.000 1.152 268 Y CA 2.270 60.267 58.100 -0.173 0.000 1.136 268 Y CB -0.442 37.892 38.460 -0.210 0.000 0.975 268 Y HN 0.357 nan 8.280 nan 0.000 0.498 269 N N -0.479 118.269 118.700 0.081 0.000 2.149 269 N HA -0.230 4.509 4.740 -0.001 0.000 0.188 269 N C 1.536 177.071 175.510 0.041 0.000 1.019 269 N CA 1.460 54.527 53.050 0.029 0.000 0.857 269 N CB -0.922 37.643 38.487 0.130 0.000 0.997 269 N HN 0.567 nan 8.380 nan 0.000 0.426 270 W N 1.753 122.971 121.300 -0.136 0.000 2.407 270 W HA 0.028 4.687 4.660 -0.001 0.000 0.305 270 W C 2.021 178.438 176.519 -0.169 0.000 1.196 270 W CA 0.431 57.700 57.345 -0.127 0.000 1.311 270 W CB -0.709 28.687 29.460 -0.107 0.000 1.135 270 W HN -0.215 nan 8.180 nan 0.000 0.514 271 V N 1.086 120.952 119.914 -0.080 0.000 2.427 271 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 271 V C 2.374 178.318 176.094 -0.251 0.000 1.051 271 V CA 2.154 64.303 62.300 -0.252 0.000 1.048 271 V CB -1.344 30.317 31.823 -0.269 0.000 0.666 271 V HN 0.195 nan 8.190 nan 0.000 0.456 272 A N -0.358 122.236 122.820 -0.376 0.000 2.030 272 A HA 0.021 4.340 4.320 -0.001 0.000 0.215 272 A C 1.790 179.260 177.584 -0.189 0.000 1.164 272 A CA 0.822 52.638 52.037 -0.368 0.000 0.697 272 A CB 0.019 18.542 19.000 -0.795 0.000 0.827 272 A HN 0.580 nan 8.150 nan 0.000 0.457 273 K N -0.852 119.477 120.400 -0.119 0.000 2.564 273 K HA 0.183 4.503 4.320 -0.001 0.000 0.201 273 K C -0.351 176.264 176.600 0.025 0.000 1.086 273 K CA 0.334 56.602 56.287 -0.032 0.000 1.062 273 K CB 0.570 33.062 32.500 -0.013 0.000 0.849 273 K HN 0.177 nan 8.250 nan 0.000 0.529 274 D N 1.497 121.934 120.400 0.062 0.000 2.733 274 D HA -0.167 4.473 4.640 -0.001 0.000 0.232 274 D C -1.040 175.359 176.300 0.166 0.000 1.161 274 D CA 0.466 54.567 54.000 0.168 0.000 0.653 274 D CB -0.668 40.186 40.800 0.089 0.000 1.052 274 D HN 0.003 nan 8.370 nan 0.000 0.424 275 V N 1.580 121.575 119.914 0.135 0.000 2.348 275 V HA 0.171 4.291 4.120 -0.001 0.000 0.270 275 V C 0.628 176.644 176.094 -0.129 0.000 1.037 275 V CA -0.584 61.729 62.300 0.022 0.000 0.872 275 V CB 1.501 33.332 31.823 0.013 0.000 1.002 275 V HN 0.117 nan 8.190 nan 0.000 0.464 276 E N 6.442 126.499 120.200 -0.238 0.000 2.299 276 E HA 0.234 4.584 4.350 -0.001 0.000 0.272 276 E C -2.180 174.122 176.600 -0.496 0.000 1.043 276 E CA -1.459 54.616 56.400 -0.542 0.000 0.895 276 E CB 1.082 30.610 29.700 -0.285 0.000 1.011 276 E HN 0.479 nan 8.360 nan 0.000 0.432 277 P HA 0.191 nan 4.420 nan 0.000 0.274 277 P C -2.386 174.722 177.300 -0.319 0.000 1.237 277 P CA -1.154 61.682 63.100 -0.439 0.000 0.793 277 P CB -0.199 31.205 31.700 -0.493 0.000 0.977 278 P HA 0.040 nan 4.420 nan 0.000 0.269 278 P C 0.551 177.779 177.300 -0.120 0.000 1.217 278 P CA 0.008 63.033 63.100 -0.126 0.000 0.783 278 P CB 0.710 32.360 31.700 -0.084 0.000 0.898 279 K N 0.213 120.575 120.400 -0.063 0.000 2.217 279 K HA 0.022 4.341 4.320 -0.001 0.000 0.202 279 K C 0.371 177.028 176.600 0.095 0.000 1.051 279 K CA 1.155 57.426 56.287 -0.027 0.000 0.952 279 K CB -0.152 32.342 32.500 -0.009 0.000 0.736 279 K HN 0.462 nan 8.250 nan 0.000 0.453 280 F N 0.517 120.412 119.950 -0.092 0.000 2.573 280 F HA 0.245 4.771 4.527 -0.001 0.000 0.316 280 F C -1.258 174.502 175.800 -0.066 0.000 1.148 280 F CA -0.870 57.085 58.000 -0.076 0.000 0.940 280 F CB 1.963 40.929 39.000 -0.056 0.000 1.214 280 F HN -0.354 nan 8.300 nan 0.000 0.448 281 T N 5.292 119.570 114.554 -0.461 0.000 2.809 281 T HA 0.239 4.588 4.350 -0.001 0.000 0.296 281 T C -0.824 173.430 174.700 -0.742 0.000 1.015 281 T CA -0.451 61.375 62.100 -0.457 0.000 0.954 281 T CB 0.867 69.596 68.868 -0.231 0.000 0.950 281 T HN 0.625 nan 8.240 nan 0.000 0.450 282 E N 3.189 122.916 120.200 -0.788 0.000 2.134 282 E HA 0.478 4.827 4.350 -0.001 0.000 0.278 282 E C -0.940 175.508 176.600 -0.255 0.000 0.959 282 E CA -0.615 55.412 56.400 -0.622 0.000 0.783 282 E CB 0.834 30.183 29.700 -0.585 0.000 1.095 282 E HN 0.289 nan 8.360 nan 0.000 0.399 283 V N 4.351 124.195 119.914 -0.116 0.000 2.394 283 V HA 0.145 4.264 4.120 -0.001 0.000 0.282 283 V C 1.050 177.169 176.094 0.041 0.000 1.031 283 V CA -0.221 62.085 62.300 0.009 0.000 0.881 283 V CB 1.368 33.272 31.823 0.135 0.000 0.982 283 V HN 0.939 nan 8.190 nan 0.000 0.451 284 T N -0.811 113.752 114.554 0.016 0.000 3.069 284 T HA 0.113 4.462 4.350 -0.001 0.000 0.252 284 T C 0.297 175.013 174.700 0.026 0.000 1.053 284 T CA -0.451 61.661 62.100 0.020 0.000 0.964 284 T CB -0.227 68.642 68.868 0.001 0.000 1.005 284 T HN 0.554 nan 8.240 nan 0.000 0.532 285 D N 1.899 122.316 120.400 0.030 0.000 2.525 285 D HA 0.361 5.000 4.640 -0.001 0.000 0.235 285 D C -0.328 175.986 176.300 0.023 0.000 1.137 285 D CA 0.289 54.301 54.000 0.019 0.000 0.868 285 D CB 1.309 42.115 40.800 0.010 0.000 1.180 285 D HN 0.210 nan 8.370 nan 0.000 0.465 286 V N 2.412 122.333 119.914 0.012 0.000 3.023 286 V HA 0.511 4.631 4.120 -0.001 0.000 0.294 286 V C -1.632 174.467 176.094 0.008 0.000 1.324 286 V CA -0.649 61.660 62.300 0.014 0.000 0.979 286 V CB 2.366 34.198 31.823 0.014 0.000 1.093 286 V HN 0.324 nan 8.190 nan 0.000 0.434 287 V N 6.779 126.699 119.914 0.010 0.000 2.888 287 V HA 0.656 4.776 4.120 -0.001 0.000 0.309 287 V C -1.259 174.840 176.094 0.008 0.000 1.114 287 V CA -0.729 61.576 62.300 0.008 0.000 0.940 287 V CB 2.029 33.856 31.823 0.006 0.000 1.021 287 V HN 1.105 nan 8.190 nan 0.000 0.426 288 L N 7.982 129.207 121.223 0.004 0.000 2.313 288 L HA 0.578 4.917 4.340 -0.001 0.000 0.282 288 L C -0.182 176.682 176.870 -0.010 0.000 1.092 288 L CA 0.390 55.225 54.840 -0.008 0.000 0.831 288 L CB 0.643 42.700 42.059 -0.004 0.000 1.159 288 L HN 0.643 nan 8.230 nan 0.000 0.442 289 I N 2.667 123.231 120.570 -0.011 0.000 2.441 289 I HA 0.803 4.972 4.170 -0.001 0.000 0.295 289 I C -0.090 175.992 176.117 -0.058 0.000 0.994 289 I CA -0.216 61.098 61.300 0.024 0.000 1.144 289 I CB 1.872 39.934 38.000 0.104 0.000 1.314 289 I HN 0.699 nan 8.210 nan 0.000 0.445 290 T N 1.642 116.167 114.554 -0.048 0.000 2.742 290 T HA 0.480 4.829 4.350 -0.001 0.000 0.282 290 T C 0.847 175.548 174.700 0.002 0.000 1.025 290 T CA -0.860 61.122 62.100 -0.196 0.000 1.020 290 T CB 1.762 70.400 68.868 -0.383 0.000 1.317 290 T HN 0.698 nan 8.240 nan 0.000 0.538 291 R N 0.230 120.704 120.500 -0.044 0.000 2.120 291 R HA -0.042 4.297 4.340 -0.001 0.000 0.234 291 R C 1.569 178.025 176.300 0.260 0.000 1.123 291 R CA 1.849 58.025 56.100 0.127 0.000 0.975 291 R CB -0.328 30.020 30.300 0.079 0.000 0.866 291 R HN 0.613 nan 8.270 nan 0.000 0.446 292 D N 0.147 120.623 120.400 0.126 0.000 2.149 292 D HA -0.110 4.530 4.640 -0.001 0.000 0.201 292 D C 1.043 177.382 176.300 0.064 0.000 0.972 292 D CA 1.166 55.217 54.000 0.085 0.000 0.835 292 D CB -0.149 40.680 40.800 0.048 0.000 0.966 292 D HN 0.360 nan 8.370 nan 0.000 0.476 293 N N 0.335 119.083 118.700 0.080 0.000 2.171 293 N HA -0.044 4.695 4.740 -0.001 0.000 0.212 293 N C 1.399 176.926 175.510 0.027 0.000 1.184 293 N CA -0.290 52.773 53.050 0.022 0.000 0.888 293 N CB -0.734 37.763 38.487 0.017 0.000 1.038 293 N HN 0.187 nan 8.380 nan 0.000 0.517 294 F N 1.926 121.862 119.950 -0.022 0.000 2.095 294 F HA 0.063 4.590 4.527 -0.001 0.000 0.298 294 F C 1.742 177.539 175.800 -0.005 0.000 1.104 294 F CA 1.035 59.028 58.000 -0.012 0.000 1.232 294 F CB -0.584 38.415 39.000 -0.002 0.000 0.987 294 F HN -0.122 nan 8.300 nan 0.000 0.475 295 K N 0.783 120.658 120.400 -0.875 0.000 2.032 295 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 295 K C 1.957 178.413 176.600 -0.241 0.000 1.048 295 K CA 2.148 58.084 56.287 -0.585 0.000 0.927 295 K CB -0.443 31.671 32.500 -0.645 0.000 0.712 295 K HN 0.505 nan 8.250 nan 0.000 0.441 296 E N 0.674 120.763 120.200 -0.184 0.000 2.072 296 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 296 E C 1.998 178.563 176.600 -0.058 0.000 0.985 296 E CA 0.850 57.191 56.400 -0.099 0.000 0.801 296 E CB 0.000 29.660 29.700 -0.068 0.000 0.750 296 E HN 0.250 nan 8.360 nan 0.000 0.452 297 E N 0.930 121.107 120.200 -0.038 0.000 2.072 297 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 297 E C 2.307 178.905 176.600 -0.003 0.000 0.985 297 E CA 0.718 57.114 56.400 -0.007 0.000 0.801 297 E CB -0.165 29.547 29.700 0.019 0.000 0.750 297 E HN 0.316 nan 8.360 nan 0.000 0.452 298 L N 0.574 121.800 121.223 0.006 0.000 2.141 298 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 298 L C 2.321 179.192 176.870 0.001 0.000 1.094 298 L CA 1.022 55.872 54.840 0.016 0.000 0.763 298 L CB -0.243 41.845 42.059 0.048 0.000 0.908 298 L HN 0.031 nan 8.230 nan 0.000 0.437 299 E N 0.314 120.501 120.200 -0.021 0.000 2.106 299 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 299 E C 2.137 178.730 176.600 -0.013 0.000 0.984 299 E CA 0.980 57.369 56.400 -0.019 0.000 0.806 299 E CB 0.095 29.773 29.700 -0.037 0.000 0.750 299 E HN 0.320 nan 8.360 nan 0.000 0.458 300 K N 0.321 120.709 120.400 -0.019 0.000 2.147 300 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 300 K C 1.791 178.382 176.600 -0.015 0.000 1.049 300 K CA 0.841 57.117 56.287 -0.017 0.000 0.936 300 K CB 0.031 32.519 32.500 -0.019 0.000 0.722 300 K HN -0.092 nan 8.250 nan 0.000 0.446 301 K N -0.215 120.176 120.400 -0.016 0.000 2.458 301 K HA -0.020 4.300 4.320 -0.001 0.000 0.194 301 K C 0.543 177.139 176.600 -0.007 0.000 1.024 301 K CA 0.525 56.794 56.287 -0.031 0.000 1.108 301 K CB 0.406 32.873 32.500 -0.055 0.000 0.846 301 K HN 0.375 nan 8.250 nan 0.000 0.518 302 G N 1.079 109.895 108.800 0.028 0.000 2.176 302 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.253 302 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.253 302 G C 0.303 175.284 174.900 0.136 0.000 0.979 302 G CA 0.136 45.290 45.100 0.090 0.000 0.641 302 G HN 0.289 nan 8.290 nan 0.000 0.530 303 L N 1.926 123.205 121.223 0.094 0.000 2.968 303 L HA 0.486 4.826 4.340 -0.001 0.000 0.235 303 L C 1.682 178.589 176.870 0.062 0.000 1.323 303 L CA -0.266 54.634 54.840 0.101 0.000 1.159 303 L CB -0.311 41.786 42.059 0.063 0.000 1.523 303 L HN 0.270 nan 8.230 nan 0.000 0.468 304 G N 0.311 109.138 108.800 0.045 0.000 2.349 304 G HA2 0.327 4.287 3.960 -0.001 0.000 0.232 304 G HA3 0.327 4.287 3.960 -0.001 0.000 0.232 304 G C 0.523 175.436 174.900 0.023 0.000 1.240 304 G CA 0.583 45.696 45.100 0.021 0.000 0.870 304 G HN 0.617 nan 8.290 nan 0.000 0.528 305 G N -0.941 107.865 108.800 0.011 0.000 2.742 305 G HA2 0.663 4.623 3.960 -0.001 0.000 0.686 305 G HA3 0.663 4.623 3.960 -0.001 0.000 0.686 305 G C -0.477 174.444 174.900 0.036 0.000 1.220 305 G CA 0.410 45.521 45.100 0.019 0.000 0.783 305 G HN 2.579 nan 8.290 nan 0.000 0.646 306 K N 0.000 120.424 120.400 0.041 0.000 2.780 306 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 306 K CA 0.000 56.356 56.287 0.115 0.000 0.838 306 K CB 0.000 nan 32.500 nan 0.000 1.064 306 K HN 0.000 nan 8.250 nan 0.000 0.543