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 6abp_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKLGFLVKQ PEEPWFQTEW KFADKAGKDL GFEVIKIAVP DGEKTLNAID DATA SEQUENCE SLAASGAKGF VICTPDPKLG SAIVAKARGY DMKVIAVDDQ FVNAKGKPMD DATA SEQUENCE TVPLVMLAAT 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 0.000 175.563 175.510 0.089 0.000 1.280 2 N CA 0.000 53.090 53.050 0.066 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 L N 2.584 123.892 121.223 0.141 0.000 2.367 3 L HA 0.518 4.857 4.340 -0.001 0.000 0.275 3 L C -0.049 176.928 176.870 0.178 0.000 1.129 3 L CA -0.045 54.888 54.840 0.155 0.000 0.839 3 L CB 0.324 42.511 42.059 0.214 0.000 1.133 3 L HN 0.629 nan 8.230 nan 0.000 0.453 4 K N 6.544 127.015 120.400 0.118 0.000 2.244 4 K HA 0.621 4.940 4.320 -0.001 0.000 0.260 4 K C -1.356 175.309 176.600 0.110 0.000 0.951 4 K CA -0.599 55.763 56.287 0.124 0.000 0.826 4 K CB 1.708 34.251 32.500 0.072 0.000 1.108 4 K HN 0.549 nan 8.250 nan 0.000 0.433 5 L N 1.183 122.504 121.223 0.164 0.000 2.381 5 L HA 0.506 4.846 4.340 -0.001 0.000 0.268 5 L C 0.411 177.404 176.870 0.204 0.000 0.997 5 L CA -1.068 53.848 54.840 0.127 0.000 0.818 5 L CB 2.164 44.214 42.059 -0.015 0.000 1.310 5 L HN 0.714 nan 8.230 nan 0.000 0.416 6 G N 0.519 109.461 108.800 0.236 0.000 2.476 6 G HA2 0.542 4.502 3.960 -0.001 0.000 0.286 6 G HA3 0.542 4.502 3.960 -0.001 0.000 0.286 6 G C -1.586 173.534 174.900 0.367 0.000 1.177 6 G CA -0.074 45.184 45.100 0.263 0.000 0.870 6 G HN 0.355 nan 8.290 nan 0.000 0.528 7 F N 1.232 121.349 119.950 0.278 0.000 2.828 7 F HA 0.462 4.988 4.527 -0.001 0.000 0.355 7 F C -1.187 174.918 175.800 0.509 0.000 1.200 7 F CA -0.949 57.298 58.000 0.411 0.000 1.062 7 F CB 1.486 40.773 39.000 0.479 0.000 1.351 7 F HN 0.165 nan 8.300 nan 0.000 0.504 8 L N 6.319 127.800 121.223 0.430 0.000 2.296 8 L HA 0.715 5.055 4.340 -0.001 0.000 0.286 8 L C -0.537 176.478 176.870 0.242 0.000 1.023 8 L CA -0.887 54.154 54.840 0.335 0.000 0.812 8 L CB 1.591 43.722 42.059 0.121 0.000 1.223 8 L HN 0.376 nan 8.230 nan 0.000 0.421 9 V N 0.929 120.918 119.914 0.124 0.000 2.823 9 V HA 0.553 4.673 4.120 -0.001 0.000 0.312 9 V C 0.744 176.604 176.094 -0.390 0.000 1.072 9 V CA -0.819 61.307 62.300 -0.289 0.000 0.937 9 V CB 1.720 33.191 31.823 -0.587 0.000 1.013 9 V HN 0.794 nan 8.190 nan 0.000 0.430 10 K N 1.988 122.068 120.400 -0.533 0.000 2.217 10 K HA 0.091 4.410 4.320 -0.001 0.000 0.202 10 K C 0.532 176.961 176.600 -0.286 0.000 1.051 10 K CA 1.127 57.233 56.287 -0.303 0.000 0.952 10 K CB 0.093 32.476 32.500 -0.196 0.000 0.736 10 K HN 0.771 nan 8.250 nan 0.000 0.453 11 Q N 1.084 120.592 119.800 -0.486 0.000 2.932 11 Q HA 0.191 4.530 4.340 -0.001 0.000 0.248 11 Q C -2.237 173.713 176.000 -0.083 0.000 0.982 11 Q CA -1.838 53.874 55.803 -0.151 0.000 0.730 11 Q CB 1.978 30.768 28.738 0.088 0.000 1.249 11 Q HN 0.082 nan 8.270 nan 0.000 0.476 12 P HA -0.201 nan 4.420 nan 0.000 0.225 12 P C 0.724 178.043 177.300 0.032 0.000 1.148 12 P CA 1.133 64.152 63.100 -0.136 0.000 0.779 12 P CB 0.464 32.158 31.700 -0.009 0.000 0.780 13 E N 0.417 120.657 120.200 0.068 0.000 2.435 13 E HA -0.042 4.307 4.350 -0.001 0.000 0.195 13 E C 0.278 176.942 176.600 0.106 0.000 1.029 13 E CA 0.372 56.823 56.400 0.084 0.000 0.865 13 E CB -0.564 29.174 29.700 0.065 0.000 0.833 13 E HN 0.357 nan 8.360 nan 0.000 0.510 14 E N 1.922 122.225 120.200 0.172 0.000 2.313 14 E HA 0.107 4.456 4.350 -0.001 0.000 0.276 14 E C -1.886 174.808 176.600 0.156 0.000 1.031 14 E CA -1.978 54.532 56.400 0.184 0.000 0.857 14 E CB 1.212 31.073 29.700 0.270 0.000 1.040 14 E HN -0.068 nan 8.360 nan 0.000 0.408 15 P HA -0.216 nan 4.420 nan 0.000 0.218 15 P C 1.025 178.362 177.300 0.061 0.000 1.148 15 P CA 0.983 64.134 63.100 0.084 0.000 0.822 15 P CB 0.059 31.800 31.700 0.069 0.000 0.784 16 W N 0.052 121.263 121.300 -0.147 0.000 2.290 16 W HA -0.265 4.394 4.660 -0.001 0.000 0.328 16 W C 1.626 177.918 176.519 -0.379 0.000 1.272 16 W CA 1.636 58.791 57.345 -0.316 0.000 1.262 16 W CB -1.212 27.937 29.460 -0.518 0.000 1.151 16 W HN -0.046 nan 8.180 nan 0.000 0.473 17 F N 0.766 120.722 119.950 0.011 0.000 2.259 17 F HA -0.179 4.348 4.527 -0.001 0.000 0.298 17 F C 2.746 178.330 175.800 -0.360 0.000 1.088 17 F CA 1.651 59.512 58.000 -0.231 0.000 1.358 17 F CB -0.840 38.028 39.000 -0.219 0.000 1.040 17 F HN -0.052 nan 8.300 nan 0.000 0.505 18 Q N -0.251 119.532 119.800 -0.029 0.000 2.135 18 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 18 Q C 2.064 178.114 176.000 0.084 0.000 0.981 18 Q CA 2.153 58.003 55.803 0.080 0.000 0.856 18 Q CB -0.487 28.324 28.738 0.122 0.000 0.902 18 Q HN 0.340 nan 8.270 nan 0.000 0.425 19 T N 0.623 115.156 114.554 -0.035 0.000 2.857 19 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 19 T C 1.407 176.101 174.700 -0.010 0.000 1.048 19 T CA 1.039 63.131 62.100 -0.013 0.000 1.139 19 T CB -0.090 68.690 68.868 -0.148 0.000 0.874 19 T HN 0.317 nan 8.240 nan 0.000 0.455 20 E N 0.005 120.072 120.200 -0.221 0.000 2.051 20 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 20 E C 2.035 178.503 176.600 -0.220 0.000 0.991 20 E CA 0.996 57.267 56.400 -0.215 0.000 0.799 20 E CB -0.095 29.489 29.700 -0.193 0.000 0.748 20 E HN 0.489 nan 8.360 nan 0.000 0.449 21 W N 1.689 122.777 121.300 -0.355 0.000 2.335 21 W HA -0.174 4.485 4.660 -0.001 0.000 0.311 21 W C 2.354 178.754 176.519 -0.199 0.000 1.213 21 W CA 1.031 58.166 57.345 -0.351 0.000 1.274 21 W CB -0.784 28.588 29.460 -0.148 0.000 1.148 21 W HN 0.062 nan 8.180 nan 0.000 0.498 22 K N -0.811 119.674 120.400 0.141 0.000 2.057 22 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 22 K C 2.065 178.600 176.600 -0.109 0.000 1.049 22 K CA 1.620 57.905 56.287 -0.003 0.000 0.931 22 K CB -0.757 31.743 32.500 -0.001 0.000 0.714 22 K HN -0.009 nan 8.250 nan 0.000 0.440 23 F N 0.728 120.669 119.950 -0.016 0.000 2.367 23 F HA 0.056 4.583 4.527 -0.001 0.000 0.298 23 F C 2.351 178.182 175.800 0.051 0.000 1.094 23 F CA 0.862 58.902 58.000 0.067 0.000 1.409 23 F CB -0.212 38.842 39.000 0.089 0.000 1.064 23 F HN 0.143 nan 8.300 nan 0.000 0.528 24 A N -0.021 122.854 122.820 0.091 0.000 1.902 24 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 24 A C 1.991 179.553 177.584 -0.037 0.000 1.181 24 A CA 2.009 54.085 52.037 0.065 0.000 0.623 24 A CB -0.784 18.201 19.000 -0.025 0.000 0.818 24 A HN 0.224 nan 8.150 nan 0.000 0.443 25 D N -0.046 120.299 120.400 -0.092 0.000 2.123 25 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 25 D C 1.935 178.102 176.300 -0.221 0.000 0.992 25 D CA 1.459 55.358 54.000 -0.169 0.000 0.833 25 D CB -0.256 40.449 40.800 -0.159 0.000 0.954 25 D HN 0.508 nan 8.370 nan 0.000 0.455 26 K N 0.485 120.777 120.400 -0.180 0.000 2.057 26 K HA -0.058 4.261 4.320 -0.001 0.000 0.207 26 K C 2.146 178.643 176.600 -0.172 0.000 1.049 26 K CA 1.124 57.333 56.287 -0.129 0.000 0.931 26 K CB -0.103 32.391 32.500 -0.010 0.000 0.714 26 K HN 0.042 nan 8.250 nan 0.000 0.440 27 A N 1.358 123.958 122.820 -0.366 0.000 1.902 27 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 27 A C 2.434 179.560 177.584 -0.762 0.000 1.181 27 A CA 1.924 53.528 52.037 -0.721 0.000 0.623 27 A CB -1.147 17.381 19.000 -0.788 0.000 0.818 27 A HN 0.430 nan 8.150 nan 0.000 0.443 28 G N -0.095 108.109 108.800 -0.992 0.000 2.421 28 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 28 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 28 G C 1.656 176.067 174.900 -0.815 0.000 1.171 28 G CA 1.199 45.314 45.100 -1.641 0.000 0.775 28 G HN 0.582 nan 8.290 nan 0.000 0.543 29 K N 0.491 120.604 120.400 -0.479 0.000 2.026 29 K HA -0.048 4.272 4.320 -0.001 0.000 0.208 29 K C 2.179 178.637 176.600 -0.237 0.000 1.048 29 K CA 1.512 57.630 56.287 -0.282 0.000 0.929 29 K CB -0.146 32.241 32.500 -0.188 0.000 0.713 29 K HN 0.116 nan 8.250 nan 0.000 0.439 30 D N 0.547 120.817 120.400 -0.216 0.000 2.117 30 D HA -0.096 4.544 4.640 -0.001 0.000 0.198 30 D C 1.708 177.914 176.300 -0.156 0.000 0.982 30 D CA 1.124 55.054 54.000 -0.118 0.000 0.828 30 D CB 0.026 40.836 40.800 0.016 0.000 0.967 30 D HN 0.122 nan 8.370 nan 0.000 0.464 31 L N -1.049 120.001 121.223 -0.289 0.000 2.554 31 L HA 0.260 4.599 4.340 -0.001 0.000 0.225 31 L C 0.823 177.504 176.870 -0.315 0.000 1.104 31 L CA 0.246 54.885 54.840 -0.334 0.000 0.866 31 L CB 0.279 42.042 42.059 -0.493 0.000 1.047 31 L HN 0.093 nan 8.230 nan 0.000 0.468 32 G N 1.241 109.867 108.800 -0.290 0.000 2.520 32 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.264 32 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.264 32 G C -0.391 174.524 174.900 0.024 0.000 1.140 32 G CA -0.003 45.020 45.100 -0.129 0.000 1.012 32 G HN 0.281 nan 8.290 nan 0.000 0.511 33 F N -2.103 117.784 119.950 -0.106 0.000 2.686 33 F HA 0.857 5.384 4.527 -0.001 0.000 0.311 33 F C -0.612 175.168 175.800 -0.033 0.000 1.128 33 F CA -1.822 56.164 58.000 -0.024 0.000 0.946 33 F CB 1.349 40.372 39.000 0.039 0.000 1.336 33 F HN 0.186 nan 8.300 nan 0.000 0.457 34 E N 1.405 121.729 120.200 0.207 0.000 2.191 34 E HA 0.612 4.962 4.350 -0.001 0.000 0.278 34 E C -1.616 175.123 176.600 0.233 0.000 0.972 34 E CA -0.968 55.491 56.400 0.099 0.000 0.804 34 E CB 2.085 31.824 29.700 0.064 0.000 1.110 34 E HN 0.634 nan 8.360 nan 0.000 0.394 35 V N 6.129 126.117 119.914 0.123 0.000 2.370 35 V HA 0.294 4.414 4.120 -0.001 0.000 0.279 35 V C 0.157 176.284 176.094 0.055 0.000 1.029 35 V CA -0.553 61.850 62.300 0.173 0.000 0.870 35 V CB 1.008 32.915 31.823 0.140 0.000 0.984 35 V HN 0.628 nan 8.190 nan 0.000 0.451 36 I N 5.361 125.976 120.570 0.075 0.000 2.312 36 I HA 0.289 4.458 4.170 -0.001 0.000 0.291 36 I C 0.412 176.508 176.117 -0.035 0.000 1.031 36 I CA -0.177 61.119 61.300 -0.007 0.000 1.293 36 I CB 0.665 38.674 38.000 0.015 0.000 1.403 36 I HN 0.508 nan 8.210 nan 0.000 0.484 37 K N 7.797 128.055 120.400 -0.237 0.000 2.262 37 K HA 0.608 4.928 4.320 -0.001 0.000 0.282 37 K C -0.820 175.652 176.600 -0.213 0.000 1.066 37 K CA -0.219 55.761 56.287 -0.512 0.000 0.901 37 K CB 1.129 32.764 32.500 -1.440 0.000 1.089 37 K HN 0.488 nan 8.250 nan 0.000 0.476 38 I N 1.991 122.681 120.570 0.200 0.000 2.545 38 I HA 0.312 4.482 4.170 -0.001 0.000 0.292 38 I C -0.352 176.023 176.117 0.429 0.000 1.040 38 I CA -1.009 60.433 61.300 0.236 0.000 1.068 38 I CB 2.123 40.182 38.000 0.098 0.000 1.251 38 I HN 0.550 nan 8.210 nan 0.000 0.424 39 A N 5.504 128.519 122.820 0.325 0.000 2.320 39 A HA 0.594 4.913 4.320 -0.001 0.000 0.287 39 A C -0.007 177.632 177.584 0.092 0.000 1.181 39 A CA -0.353 51.813 52.037 0.215 0.000 0.831 39 A CB 0.420 19.530 19.000 0.184 0.000 1.102 39 A HN 0.702 nan 8.150 nan 0.000 0.513 40 V N 1.489 121.420 119.914 0.029 0.000 2.320 40 V HA 0.378 4.498 4.120 -0.001 0.000 0.257 40 V C -2.232 173.848 176.094 -0.024 0.000 0.996 40 V CA -1.204 61.096 62.300 0.001 0.000 0.928 40 V CB 0.842 32.662 31.823 -0.005 0.000 1.169 40 V HN 0.643 nan 8.190 nan 0.000 0.475 41 P HA 0.093 nan 4.420 nan 0.000 0.233 41 P C -0.071 177.220 177.300 -0.015 0.000 1.167 41 P CA 1.101 64.188 63.100 -0.022 0.000 0.770 41 P CB 0.189 31.884 31.700 -0.008 0.000 0.837 42 D N -3.482 116.911 120.400 -0.012 0.000 2.626 42 D HA 0.316 4.955 4.640 -0.001 0.000 0.278 42 D C 1.305 177.595 176.300 -0.016 0.000 1.211 42 D CA -0.836 53.157 54.000 -0.011 0.000 0.903 42 D CB -0.179 40.617 40.800 -0.006 0.000 1.408 42 D HN -0.184 nan 8.370 nan 0.000 0.454 43 G N -0.612 108.177 108.800 -0.018 0.000 2.422 43 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.218 43 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.218 43 G C 1.042 175.929 174.900 -0.021 0.000 1.146 43 G CA 0.873 45.958 45.100 -0.025 0.000 0.769 43 G HN 0.615 nan 8.290 nan 0.000 0.547 44 E N 0.391 120.582 120.200 -0.015 0.000 2.047 44 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 44 E C 2.442 179.034 176.600 -0.013 0.000 0.987 44 E CA 0.918 57.311 56.400 -0.012 0.000 0.799 44 E CB -0.081 29.615 29.700 -0.007 0.000 0.752 44 E HN 0.356 nan 8.360 nan 0.000 0.449 45 K N -0.272 120.121 120.400 -0.012 0.000 2.097 45 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 45 K C 2.211 178.797 176.600 -0.024 0.000 1.049 45 K CA 1.697 57.977 56.287 -0.013 0.000 0.933 45 K CB -0.130 32.367 32.500 -0.005 0.000 0.717 45 K HN 0.101 nan 8.250 nan 0.000 0.442 46 T N 1.954 116.491 114.554 -0.028 0.000 2.652 46 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 46 T C 1.839 176.507 174.700 -0.054 0.000 1.039 46 T CA 1.220 63.294 62.100 -0.044 0.000 1.153 46 T CB -0.212 68.634 68.868 -0.038 0.000 0.863 46 T HN 0.117 nan 8.240 nan 0.000 0.428 47 L N 0.965 122.169 121.223 -0.031 0.000 2.093 47 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 47 L C 2.544 179.409 176.870 -0.008 0.000 1.085 47 L CA 0.886 55.718 54.840 -0.014 0.000 0.755 47 L CB -0.640 41.415 42.059 -0.006 0.000 0.904 47 L HN 0.200 nan 8.230 nan 0.000 0.435 48 N N 0.603 119.295 118.700 -0.014 0.000 2.166 48 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 48 N C 1.889 177.377 175.510 -0.037 0.000 1.019 48 N CA 1.502 54.544 53.050 -0.012 0.000 0.856 48 N CB -0.322 38.158 38.487 -0.011 0.000 0.993 48 N HN 0.304 nan 8.380 nan 0.000 0.426 49 A N 1.122 123.906 122.820 -0.060 0.000 1.933 49 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 49 A C 2.297 179.787 177.584 -0.157 0.000 1.175 49 A CA 0.891 52.870 52.037 -0.096 0.000 0.628 49 A CB -0.642 18.299 19.000 -0.098 0.000 0.814 49 A HN 0.223 nan 8.150 nan 0.000 0.444 50 I N -0.065 120.402 120.570 -0.172 0.000 2.226 50 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 50 I C 1.857 177.901 176.117 -0.122 0.000 1.100 50 I CA 1.442 62.624 61.300 -0.198 0.000 1.374 50 I CB -0.526 37.415 38.000 -0.098 0.000 1.057 50 I HN 0.220 nan 8.210 nan 0.000 0.413 51 D N 0.310 120.700 120.400 -0.018 0.000 2.123 51 D HA -0.198 4.441 4.640 -0.001 0.000 0.196 51 D C 2.308 178.507 176.300 -0.169 0.000 0.992 51 D CA 1.609 55.576 54.000 -0.055 0.000 0.833 51 D CB -0.290 40.545 40.800 0.058 0.000 0.954 51 D HN 0.184 nan 8.370 nan 0.000 0.455 52 S N -0.276 115.355 115.700 -0.114 0.000 2.368 52 S HA -0.089 4.380 4.470 -0.001 0.000 0.225 52 S C 2.131 176.649 174.600 -0.136 0.000 1.030 52 S CA 0.594 58.730 58.200 -0.106 0.000 0.999 52 S CB -0.288 62.869 63.200 -0.073 0.000 0.844 52 S HN 0.193 nan 8.310 nan 0.000 0.459 53 L N 0.958 122.084 121.223 -0.161 0.000 2.079 53 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 53 L C 2.922 179.682 176.870 -0.183 0.000 1.081 53 L CA 1.265 56.020 54.840 -0.142 0.000 0.752 53 L CB -0.723 41.254 42.059 -0.136 0.000 0.896 53 L HN 0.434 nan 8.230 nan 0.000 0.433 54 A N -0.029 122.584 122.820 -0.344 0.000 1.902 54 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 54 A C 2.526 179.943 177.584 -0.279 0.000 1.181 54 A CA 1.710 53.455 52.037 -0.487 0.000 0.623 54 A CB -0.686 17.531 19.000 -1.305 0.000 0.818 54 A HN 0.410 nan 8.150 nan 0.000 0.443 55 A N -0.753 121.933 122.820 -0.223 0.000 1.972 55 A HA -0.057 4.262 4.320 -0.001 0.000 0.219 55 A C 2.341 179.873 177.584 -0.086 0.000 1.169 55 A CA 1.996 53.959 52.037 -0.122 0.000 0.635 55 A CB -0.682 18.261 19.000 -0.095 0.000 0.810 55 A HN 0.437 nan 8.150 nan 0.000 0.446 56 S N -1.897 113.751 115.700 -0.086 0.000 2.489 56 S HA 0.305 4.775 4.470 -0.001 0.000 0.228 56 S C 1.432 176.006 174.600 -0.043 0.000 0.995 56 S CA 0.967 59.134 58.200 -0.055 0.000 0.934 56 S CB -0.016 63.156 63.200 -0.047 0.000 0.771 56 S HN 1.663 nan 8.310 nan 0.000 0.522 57 G N 1.150 109.914 108.800 -0.060 0.000 2.131 57 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.223 57 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.223 57 G C 0.104 174.991 174.900 -0.022 0.000 0.990 57 G CA -0.107 44.969 45.100 -0.040 0.000 0.671 57 G HN 0.809 nan 8.290 nan 0.000 0.521 58 A N -0.168 122.639 122.820 -0.021 0.000 2.462 58 A HA 0.632 4.952 4.320 -0.001 0.000 0.243 58 A C 1.360 178.950 177.584 0.010 0.000 1.076 58 A CA 0.657 52.703 52.037 0.016 0.000 0.773 58 A CB 0.443 19.469 19.000 0.043 0.000 1.010 58 A HN 0.227 nan 8.150 nan 0.000 0.493 59 K N 1.198 121.598 120.400 0.000 0.000 2.393 59 K HA 0.266 4.585 4.320 -0.001 0.000 0.193 59 K C 0.746 177.300 176.600 -0.076 0.000 1.026 59 K CA 0.968 57.229 56.287 -0.044 0.000 1.064 59 K CB 0.024 32.478 32.500 -0.078 0.000 0.833 59 K HN 1.033 nan 8.250 nan 0.000 0.521 60 G N 0.930 109.726 108.800 -0.007 0.000 2.322 60 G HA2 0.455 4.414 3.960 -0.001 0.000 0.295 60 G HA3 0.455 4.414 3.960 -0.001 0.000 0.295 60 G C -1.876 173.088 174.900 0.107 0.000 1.369 60 G CA -1.014 44.037 45.100 -0.081 0.000 0.821 60 G HN 0.068 nan 8.290 nan 0.000 0.536 61 F N -1.736 118.192 119.950 -0.037 0.000 2.678 61 F HA 0.759 5.285 4.527 -0.001 0.000 0.308 61 F C -0.923 174.846 175.800 -0.052 0.000 1.118 61 F CA -1.454 56.537 58.000 -0.016 0.000 0.959 61 F CB 1.251 40.261 39.000 0.018 0.000 1.305 61 F HN 0.459 nan 8.300 nan 0.000 0.443 62 V N 3.514 123.443 119.914 0.024 0.000 2.567 62 V HA 0.589 4.708 4.120 -0.001 0.000 0.289 62 V C -0.269 175.768 176.094 -0.097 0.000 1.049 62 V CA -0.609 61.550 62.300 -0.235 0.000 0.969 62 V CB 1.546 32.933 31.823 -0.727 0.000 0.995 62 V HN 0.843 nan 8.190 nan 0.000 0.471 63 I N 3.868 124.449 120.570 0.018 0.000 2.656 63 I HA 0.502 4.671 4.170 -0.001 0.000 0.292 63 I C -1.160 175.065 176.117 0.180 0.000 1.144 63 I CA -0.328 61.082 61.300 0.184 0.000 1.038 63 I CB 1.756 40.040 38.000 0.473 0.000 1.244 63 I HN 0.740 nan 8.210 nan 0.000 0.420 64 C N 6.566 125.966 119.300 0.168 0.000 2.317 64 C HA 0.493 4.952 4.460 -0.001 0.000 0.306 64 C C 0.542 175.601 174.990 0.114 0.000 1.087 64 C CA -0.198 58.937 59.018 0.195 0.000 1.529 64 C CB -0.305 27.576 27.740 0.236 0.000 1.880 64 C HN 0.858 nan 8.230 nan 0.000 0.417 65 T N 6.589 121.262 114.554 0.199 0.000 2.926 65 T HA 0.205 4.555 4.350 -0.001 0.000 0.307 65 T C -0.938 173.795 174.700 0.054 0.000 1.059 65 T CA -0.683 61.484 62.100 0.112 0.000 1.122 65 T CB 1.069 69.997 68.868 0.100 0.000 0.972 65 T HN 0.685 nan 8.240 nan 0.000 0.545 66 P HA 0.169 nan 4.420 nan 0.000 0.236 66 P C -0.193 177.113 177.300 0.011 0.000 1.177 66 P CA 0.650 63.749 63.100 -0.001 0.000 0.773 66 P CB 0.279 31.969 31.700 -0.017 0.000 0.878 67 D N -0.902 119.501 120.400 0.004 0.000 2.763 67 D HA 0.215 4.854 4.640 -0.001 0.000 0.235 67 D C -2.283 174.006 176.300 -0.018 0.000 1.334 67 D CA -2.141 51.857 54.000 -0.003 0.000 0.950 67 D CB 1.563 42.351 40.800 -0.020 0.000 1.433 67 D HN -0.281 nan 8.370 nan 0.000 0.580 68 P HA -0.081 nan 4.420 nan 0.000 0.218 68 P C 0.829 178.108 177.300 -0.035 0.000 1.148 68 P CA 1.015 64.138 63.100 0.037 0.000 0.822 68 P CB 0.302 32.055 31.700 0.089 0.000 0.784 69 K N -0.696 119.684 120.400 -0.033 0.000 2.504 69 K HA 0.026 4.346 4.320 -0.001 0.000 0.195 69 K C 1.535 178.082 176.600 -0.090 0.000 1.036 69 K CA 0.536 56.797 56.287 -0.043 0.000 0.984 69 K CB -0.442 32.045 32.500 -0.021 0.000 0.788 69 K HN 0.244 nan 8.250 nan 0.000 0.488 70 L N -0.032 121.105 121.223 -0.142 0.000 2.610 70 L HA -0.005 4.335 4.340 -0.001 0.000 0.232 70 L C 2.181 178.868 176.870 -0.305 0.000 1.149 70 L CA 0.045 54.778 54.840 -0.179 0.000 0.872 70 L CB -0.422 41.534 42.059 -0.171 0.000 0.992 70 L HN 0.261 nan 8.230 nan 0.000 0.447 71 G N -0.108 108.428 108.800 -0.440 0.000 2.529 71 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.219 71 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.219 71 G C 1.712 176.471 174.900 -0.235 0.000 1.177 71 G CA 1.224 45.924 45.100 -0.667 0.000 0.773 71 G HN 0.386 nan 8.290 nan 0.000 0.573 72 S N 1.038 116.680 115.700 -0.096 0.000 2.359 72 S HA -0.057 4.412 4.470 -0.001 0.000 0.224 72 S C 2.800 177.384 174.600 -0.028 0.000 1.035 72 S CA 1.427 59.614 58.200 -0.023 0.000 1.018 72 S CB -0.497 62.694 63.200 -0.014 0.000 0.876 72 S HN 0.657 nan 8.310 nan 0.000 0.448 73 A N 1.137 123.921 122.820 -0.061 0.000 1.933 73 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 73 A C 2.083 179.658 177.584 -0.014 0.000 1.175 73 A CA 1.151 53.165 52.037 -0.038 0.000 0.628 73 A CB -0.671 18.299 19.000 -0.049 0.000 0.814 73 A HN 0.480 nan 8.150 nan 0.000 0.444 74 I N -0.672 119.871 120.570 -0.045 0.000 2.179 74 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 74 I C 2.377 178.589 176.117 0.158 0.000 1.088 74 I CA 1.058 62.394 61.300 0.060 0.000 1.357 74 I CB -0.330 37.658 38.000 -0.020 0.000 1.051 74 I HN 0.150 nan 8.210 nan 0.000 0.409 75 V N 1.070 121.067 119.914 0.139 0.000 2.287 75 V HA -0.358 3.762 4.120 -0.001 0.000 0.248 75 V C 2.729 178.870 176.094 0.079 0.000 1.053 75 V CA 2.177 64.565 62.300 0.146 0.000 1.027 75 V CB -1.076 30.841 31.823 0.157 0.000 0.646 75 V HN 0.524 nan 8.190 nan 0.000 0.447 76 A N -0.805 122.040 122.820 0.043 0.000 1.883 76 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 76 A C 2.353 179.924 177.584 -0.022 0.000 1.186 76 A CA 2.132 54.170 52.037 0.003 0.000 0.624 76 A CB -0.481 18.511 19.000 -0.013 0.000 0.822 76 A HN 0.493 nan 8.150 nan 0.000 0.444 77 K N -0.740 119.660 120.400 -0.000 0.000 2.057 77 K HA -0.024 4.295 4.320 -0.001 0.000 0.206 77 K C 2.348 178.968 176.600 0.035 0.000 1.050 77 K CA 1.010 57.272 56.287 -0.042 0.000 0.935 77 K CB -0.296 32.237 32.500 0.054 0.000 0.715 77 K HN 0.442 nan 8.250 nan 0.000 0.439 78 A N 2.125 125.055 122.820 0.183 0.000 1.902 78 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 78 A C 2.039 179.685 177.584 0.103 0.000 1.181 78 A CA 1.233 53.421 52.037 0.251 0.000 0.623 78 A CB -0.395 18.725 19.000 0.200 0.000 0.818 78 A HN 0.269 nan 8.150 nan 0.000 0.443 79 R N -0.645 119.872 120.500 0.027 0.000 2.073 79 R HA -0.110 4.230 4.340 -0.001 0.000 0.234 79 R C 2.311 178.588 176.300 -0.039 0.000 1.134 79 R CA 1.328 57.420 56.100 -0.013 0.000 0.952 79 R CB -1.220 29.070 30.300 -0.017 0.000 0.850 79 R HN 0.454 nan 8.270 nan 0.000 0.433 80 G N 0.632 109.364 108.800 -0.113 0.000 2.517 80 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.222 80 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.222 80 G C 0.823 175.606 174.900 -0.195 0.000 1.109 80 G CA 0.757 45.718 45.100 -0.232 0.000 0.746 80 G HN 0.456 nan 8.290 nan 0.000 0.576 81 Y N -0.075 120.233 120.300 0.013 0.000 2.555 81 Y HA 0.192 4.742 4.550 -0.001 0.000 0.259 81 Y C 0.483 176.375 175.900 -0.012 0.000 1.179 81 Y CA -0.531 57.574 58.100 0.009 0.000 1.230 81 Y CB 0.667 39.147 38.460 0.032 0.000 1.146 81 Y HN 0.067 nan 8.280 nan 0.000 0.526 82 D N 0.859 121.313 120.400 0.091 0.000 2.723 82 D HA -0.208 4.432 4.640 -0.001 0.000 0.236 82 D C -0.306 175.975 176.300 -0.031 0.000 1.138 82 D CA 0.990 54.993 54.000 0.005 0.000 0.676 82 D CB -1.176 39.622 40.800 -0.004 0.000 1.069 82 D HN 0.416 nan 8.370 nan 0.000 0.430 83 M N 0.129 119.724 119.600 -0.009 0.000 2.336 83 M HA 0.231 4.711 4.480 -0.001 0.000 0.342 83 M C 0.664 176.806 176.300 -0.264 0.000 1.128 83 M CA -0.598 54.657 55.300 -0.074 0.000 1.016 83 M CB 2.002 34.666 32.600 0.106 0.000 1.665 83 M HN -0.328 nan 8.290 nan 0.000 0.445 84 K N 2.135 122.265 120.400 -0.450 0.000 2.144 84 K HA 0.627 4.946 4.320 -0.001 0.000 0.270 84 K C -0.952 175.277 176.600 -0.620 0.000 1.005 84 K CA -0.443 55.404 56.287 -0.734 0.000 0.932 84 K CB 1.656 33.407 32.500 -1.247 0.000 1.021 84 K HN 0.437 nan 8.250 nan 0.000 0.462 85 V N 3.654 123.261 119.914 -0.512 0.000 2.735 85 V HA 0.525 4.644 4.120 -0.001 0.000 0.310 85 V C -0.101 175.926 176.094 -0.111 0.000 1.061 85 V CA -0.891 61.110 62.300 -0.499 0.000 0.913 85 V CB 1.923 33.476 31.823 -0.450 0.000 1.005 85 V HN 0.596 nan 8.190 nan 0.000 0.428 86 I N 2.778 123.249 120.570 -0.165 0.000 2.582 86 I HA 0.736 4.906 4.170 -0.001 0.000 0.292 86 I C 0.040 176.062 176.117 -0.158 0.000 1.066 86 I CA -0.759 60.490 61.300 -0.085 0.000 1.053 86 I CB 2.178 40.172 38.000 -0.010 0.000 1.241 86 I HN 0.711 nan 8.210 nan 0.000 0.421 87 A N 5.657 128.341 122.820 -0.227 0.000 2.301 87 A HA 0.714 5.033 4.320 -0.001 0.000 0.312 87 A C -0.854 176.699 177.584 -0.052 0.000 1.182 87 A CA -0.479 51.434 52.037 -0.207 0.000 0.826 87 A CB 1.529 20.256 19.000 -0.456 0.000 1.134 87 A HN 0.484 nan 8.150 nan 0.000 0.501 88 V N 2.576 122.526 119.914 0.060 0.000 2.715 88 V HA 0.469 4.589 4.120 -0.001 0.000 0.310 88 V C 0.403 176.663 176.094 0.276 0.000 1.054 88 V CA 0.241 62.635 62.300 0.157 0.000 0.928 88 V CB 1.303 33.263 31.823 0.229 0.000 1.007 88 V HN 1.125 nan 8.190 nan 0.000 0.437 89 D N 2.696 123.282 120.400 0.310 0.000 4.192 89 D HA -0.196 4.443 4.640 -0.001 0.000 0.230 89 D C 0.135 176.591 176.300 0.260 0.000 1.345 89 D CA 2.392 56.606 54.000 0.357 0.000 2.318 89 D CB -0.602 40.520 40.800 0.536 0.000 1.238 89 D HN 0.722 nan 8.370 nan 0.000 0.417 90 D N 1.622 122.177 120.400 0.259 0.000 2.349 90 D HA 0.291 4.931 4.640 -0.001 0.000 0.232 90 D C -0.000 176.439 176.300 0.232 0.000 1.071 90 D CA -0.181 53.955 54.000 0.225 0.000 0.832 90 D CB 1.132 42.071 40.800 0.233 0.000 1.086 90 D HN 0.150 nan 8.370 nan 0.000 0.504 91 Q N 2.279 122.193 119.800 0.189 0.000 2.332 91 Q HA 0.160 4.500 4.340 -0.001 0.000 0.263 91 Q C -0.454 175.735 176.000 0.314 0.000 0.979 91 Q CA -0.446 55.463 55.803 0.177 0.000 0.885 91 Q CB 0.518 29.319 28.738 0.106 0.000 1.218 91 Q HN 0.217 nan 8.270 nan 0.000 0.405 92 F N 2.780 122.765 119.950 0.059 0.000 2.518 92 F HA 0.211 4.738 4.527 -0.001 0.000 0.359 92 F C 0.515 176.334 175.800 0.032 0.000 1.118 92 F CA -0.629 57.400 58.000 0.048 0.000 1.287 92 F CB 0.550 39.581 39.000 0.050 0.000 1.132 92 F HN 0.357 nan 8.300 nan 0.000 0.587 93 V N 0.828 120.855 119.914 0.187 0.000 3.007 93 V HA 0.623 4.742 4.120 -0.001 0.000 0.311 93 V C -0.480 175.651 176.094 0.062 0.000 1.120 93 V CA -1.280 61.081 62.300 0.102 0.000 0.980 93 V CB 1.746 33.610 31.823 0.067 0.000 1.033 93 V HN 0.741 nan 8.190 nan 0.000 0.429 94 N N 2.816 121.546 118.700 0.049 0.000 2.328 94 N HA 0.460 5.199 4.740 -0.001 0.000 0.277 94 N C 1.237 176.756 175.510 0.015 0.000 1.286 94 N CA 0.229 53.297 53.050 0.029 0.000 0.949 94 N CB 0.309 38.812 38.487 0.027 0.000 1.136 94 N HN 1.064 nan 8.380 nan 0.000 0.550 95 A N -0.240 122.585 122.820 0.008 0.000 1.908 95 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 95 A C 1.933 179.521 177.584 0.006 0.000 1.181 95 A CA 1.703 53.742 52.037 0.003 0.000 0.627 95 A CB -0.820 18.181 19.000 0.001 0.000 0.818 95 A HN 0.748 nan 8.150 nan 0.000 0.445 96 K N -1.945 118.460 120.400 0.008 0.000 2.365 96 K HA 0.135 4.455 4.320 -0.001 0.000 0.199 96 K C 1.140 177.745 176.600 0.010 0.000 1.045 96 K CA 0.662 56.954 56.287 0.008 0.000 0.962 96 K CB -0.108 32.397 32.500 0.007 0.000 0.759 96 K HN 0.750 nan 8.250 nan 0.000 0.469 97 G N 0.813 109.621 108.800 0.014 0.000 2.163 97 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.213 97 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.213 97 G C -0.459 174.452 174.900 0.018 0.000 0.991 97 G CA -0.431 44.680 45.100 0.017 0.000 0.653 97 G HN -0.005 nan 8.290 nan 0.000 0.518 98 K N 1.206 121.616 120.400 0.017 0.000 2.249 98 K HA 0.476 4.795 4.320 -0.001 0.000 0.280 98 K C -2.410 174.204 176.600 0.025 0.000 1.033 98 K CA -2.416 53.879 56.287 0.013 0.000 0.946 98 K CB 0.866 33.371 32.500 0.009 0.000 1.005 98 K HN 0.092 nan 8.250 nan 0.000 0.469 99 P HA 0.059 nan 4.420 nan 0.000 0.266 99 P C -0.268 177.056 177.300 0.040 0.000 1.195 99 P CA 0.332 63.448 63.100 0.027 0.000 0.768 99 P CB 0.312 32.000 31.700 -0.020 0.000 0.838 100 M N 2.855 122.505 119.600 0.083 0.000 2.923 100 M HA 0.066 4.546 4.480 -0.001 0.000 0.311 100 M C 0.556 176.879 176.300 0.040 0.000 1.376 100 M CA -0.002 55.351 55.300 0.089 0.000 1.468 100 M CB -0.035 32.672 32.600 0.179 0.000 1.151 100 M HN 0.231 nan 8.290 nan 0.000 0.517 101 D N 0.739 121.142 120.400 0.006 0.000 2.309 101 D HA -0.109 4.530 4.640 -0.001 0.000 0.212 101 D C 2.000 178.290 176.300 -0.016 0.000 0.968 101 D CA 1.431 55.416 54.000 -0.025 0.000 0.882 101 D CB 0.115 40.890 40.800 -0.040 0.000 0.918 101 D HN 0.567 nan 8.370 nan 0.000 0.503 102 T N -2.235 112.321 114.554 0.004 0.000 3.055 102 T HA 0.026 4.376 4.350 -0.001 0.000 0.265 102 T C 1.055 175.759 174.700 0.006 0.000 1.111 102 T CA -0.040 62.066 62.100 0.009 0.000 1.118 102 T CB -0.033 68.856 68.868 0.035 0.000 0.909 102 T HN -0.182 nan 8.240 nan 0.000 0.501 103 V N 3.939 123.843 119.914 -0.016 0.000 2.432 103 V HA 0.308 4.428 4.120 -0.001 0.000 0.271 103 V C -2.212 173.818 176.094 -0.107 0.000 1.046 103 V CA -2.183 60.076 62.300 -0.068 0.000 0.945 103 V CB 0.743 32.441 31.823 -0.209 0.000 0.992 103 V HN 0.231 nan 8.190 nan 0.000 0.471 104 P HA 0.175 nan 4.420 nan 0.000 0.265 104 P C -0.830 176.408 177.300 -0.104 0.000 1.187 104 P CA -0.019 63.012 63.100 -0.116 0.000 0.766 104 P CB 0.503 32.091 31.700 -0.187 0.000 0.820 105 L N 4.060 125.264 121.223 -0.033 0.000 2.408 105 L HA 0.576 4.915 4.340 -0.001 0.000 0.268 105 L C -1.470 175.370 176.870 -0.049 0.000 0.986 105 L CA -0.638 54.198 54.840 -0.006 0.000 0.820 105 L CB 2.331 44.459 42.059 0.115 0.000 1.303 105 L HN 0.050 nan 8.230 nan 0.000 0.411 106 V N 6.295 126.159 119.914 -0.084 0.000 2.448 106 V HA 0.731 4.851 4.120 -0.001 0.000 0.295 106 V C 0.057 176.006 176.094 -0.241 0.000 1.025 106 V CA -0.281 61.895 62.300 -0.207 0.000 0.859 106 V CB 1.390 33.102 31.823 -0.184 0.000 0.988 106 V HN 0.970 nan 8.190 nan 0.000 0.431 107 M N 4.884 124.294 119.600 -0.317 0.000 2.880 107 M HA 0.769 5.248 4.480 -0.001 0.000 0.269 107 M C -1.553 174.719 176.300 -0.047 0.000 1.248 107 M CA -1.042 54.185 55.300 -0.122 0.000 0.821 107 M CB 2.003 34.675 32.600 0.120 0.000 1.650 107 M HN 0.370 nan 8.290 nan 0.000 0.479 108 L N 0.572 121.952 121.223 0.262 0.000 2.456 108 L HA 0.862 5.202 4.340 -0.001 0.000 0.257 108 L C 0.171 177.119 176.870 0.130 0.000 1.162 108 L CA -0.367 54.624 54.840 0.252 0.000 0.808 108 L CB 0.024 42.263 42.059 0.299 0.000 1.136 108 L HN 0.797 nan 8.230 nan 0.000 0.466 109 A N 0.912 123.792 122.820 0.099 0.000 2.797 109 A HA 0.573 4.893 4.320 -0.001 0.000 0.296 109 A C 1.433 179.063 177.584 0.076 0.000 1.580 109 A CA 0.120 52.210 52.037 0.088 0.000 1.277 109 A CB -0.969 18.068 19.000 0.062 0.000 1.101 109 A HN 1.141 nan 8.150 nan 0.000 0.562 110 A N 2.419 125.289 122.820 0.083 0.000 1.865 110 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 110 A C 2.255 179.859 177.584 0.032 0.000 1.191 110 A CA 2.549 54.616 52.037 0.050 0.000 0.623 110 A CB -0.980 18.053 19.000 0.055 0.000 0.826 110 A HN 0.573 nan 8.150 nan 0.000 0.444 111 T N -0.051 114.526 114.554 0.039 0.000 2.708 111 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 111 T C 2.008 176.718 174.700 0.018 0.000 1.037 111 T CA 1.557 63.671 62.100 0.023 0.000 1.146 111 T CB -0.163 68.720 68.868 0.025 0.000 0.865 111 T HN 0.287 nan 8.240 nan 0.000 0.435 112 K N 0.930 121.345 120.400 0.026 0.000 2.097 112 K HA 0.125 4.444 4.320 -0.001 0.000 0.206 112 K C 2.151 178.758 176.600 0.013 0.000 1.049 112 K CA 0.965 57.263 56.287 0.019 0.000 0.933 112 K CB -0.611 31.905 32.500 0.026 0.000 0.717 112 K HN 0.410 nan 8.250 nan 0.000 0.442 113 I N 0.017 120.596 120.570 0.016 0.000 2.500 113 I HA -0.121 4.049 4.170 -0.001 0.000 0.252 113 I C 2.290 178.403 176.117 -0.007 0.000 1.142 113 I CA 0.940 62.243 61.300 0.006 0.000 1.451 113 I CB -0.405 37.600 38.000 0.008 0.000 1.093 113 I HN 0.160 nan 8.210 nan 0.000 0.430 114 G N 0.595 109.390 108.800 -0.007 0.000 2.433 114 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 114 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 114 G C 1.471 176.361 174.900 -0.017 0.000 1.186 114 G CA 0.554 45.645 45.100 -0.016 0.000 0.779 114 G HN 0.383 nan 8.290 nan 0.000 0.543 115 E N -0.027 120.166 120.200 -0.011 0.000 2.130 115 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 115 E C 2.549 179.140 176.600 -0.014 0.000 0.998 115 E CA 1.157 57.548 56.400 -0.015 0.000 0.806 115 E CB -0.077 29.617 29.700 -0.011 0.000 0.738 115 E HN 0.292 nan 8.360 nan 0.000 0.459 116 R N 1.438 121.933 120.500 -0.009 0.000 2.090 116 R HA -0.128 4.212 4.340 -0.001 0.000 0.228 116 R C 2.131 178.425 176.300 -0.009 0.000 1.110 116 R CA 1.607 57.704 56.100 -0.006 0.000 0.973 116 R CB -0.321 29.978 30.300 -0.001 0.000 0.869 116 R HN 0.170 nan 8.270 nan 0.000 0.440 117 Q N -0.706 119.084 119.800 -0.017 0.000 2.061 117 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 117 Q C 1.769 177.753 176.000 -0.026 0.000 0.984 117 Q CA 2.067 57.854 55.803 -0.026 0.000 0.846 117 Q CB -0.533 28.184 28.738 -0.036 0.000 0.902 117 Q HN 0.520 nan 8.270 nan 0.000 0.421 118 G N -0.055 108.729 108.800 -0.026 0.000 2.408 118 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 118 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 118 G C 1.193 176.096 174.900 0.005 0.000 1.150 118 G CA 0.703 45.787 45.100 -0.026 0.000 0.776 118 G HN 0.421 nan 8.290 nan 0.000 0.542 119 Q N 0.063 119.864 119.800 0.001 0.000 2.050 119 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 119 Q C 2.494 178.521 176.000 0.045 0.000 0.980 119 Q CA 1.263 57.081 55.803 0.025 0.000 0.840 119 Q CB -0.074 28.670 28.738 0.010 0.000 0.898 119 Q HN 0.390 nan 8.270 nan 0.000 0.424 120 E N 0.739 120.949 120.200 0.017 0.000 2.106 120 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 120 E C 2.151 178.735 176.600 -0.027 0.000 0.984 120 E CA 0.663 57.068 56.400 0.009 0.000 0.806 120 E CB -0.120 29.593 29.700 0.021 0.000 0.750 120 E HN 0.387 nan 8.360 nan 0.000 0.458 121 L N -0.002 121.201 121.223 -0.034 0.000 1.989 121 L HA -0.247 4.093 4.340 -0.001 0.000 0.211 121 L C 2.608 179.414 176.870 -0.108 0.000 1.071 121 L CA 1.588 56.377 54.840 -0.086 0.000 0.749 121 L CB -0.586 41.434 42.059 -0.065 0.000 0.890 121 L HN 0.116 nan 8.230 nan 0.000 0.431 122 Y N 0.658 120.881 120.300 -0.128 0.000 2.181 122 Y HA -0.275 4.275 4.550 -0.001 0.000 0.288 122 Y C 2.695 178.517 175.900 -0.131 0.000 1.146 122 Y CA 1.628 59.670 58.100 -0.097 0.000 1.164 122 Y CB -0.046 38.390 38.460 -0.040 0.000 0.982 122 Y HN -0.001 nan 8.280 nan 0.000 0.515 123 K N -0.263 120.119 120.400 -0.030 0.000 2.026 123 K HA -0.252 4.067 4.320 -0.001 0.000 0.208 123 K C 2.054 178.499 176.600 -0.258 0.000 1.048 123 K CA 1.823 58.047 56.287 -0.104 0.000 0.929 123 K CB -0.210 32.263 32.500 -0.046 0.000 0.713 123 K HN 0.257 nan 8.250 nan 0.000 0.439 124 E N 1.284 121.297 120.200 -0.312 0.000 2.106 124 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 124 E C 1.909 178.134 176.600 -0.624 0.000 0.984 124 E CA 1.132 57.237 56.400 -0.493 0.000 0.806 124 E CB -0.127 29.150 29.700 -0.706 0.000 0.750 124 E HN 0.226 nan 8.360 nan 0.000 0.458 125 M N -0.152 119.043 119.600 -0.675 0.000 2.108 125 M HA -0.251 4.228 4.480 -0.001 0.000 0.261 125 M C 2.098 177.978 176.300 -0.700 0.000 1.066 125 M CA 1.766 56.526 55.300 -0.900 0.000 1.107 125 M CB -0.055 32.139 32.600 -0.676 0.000 1.356 125 M HN 0.137 nan 8.290 nan 0.000 0.406 126 Q N 0.054 119.520 119.800 -0.557 0.000 2.084 126 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 126 Q C 2.111 177.928 176.000 -0.304 0.000 0.978 126 Q CA 1.824 57.393 55.803 -0.390 0.000 0.844 126 Q CB -0.191 28.354 28.738 -0.322 0.000 0.898 126 Q HN 0.539 nan 8.270 nan 0.000 0.426 127 K N 0.723 120.938 120.400 -0.309 0.000 2.074 127 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 127 K C 1.912 178.364 176.600 -0.247 0.000 1.048 127 K CA 1.279 57.421 56.287 -0.241 0.000 0.926 127 K CB 0.097 32.448 32.500 -0.248 0.000 0.713 127 K HN 0.052 nan 8.250 nan 0.000 0.444 128 R N -1.332 118.940 120.500 -0.380 0.000 2.240 128 R HA 0.031 4.371 4.340 -0.001 0.000 0.203 128 R C 1.017 177.199 176.300 -0.196 0.000 1.011 128 R CA 0.676 56.575 56.100 -0.335 0.000 1.007 128 R CB 0.284 30.202 30.300 -0.636 0.000 0.911 128 R HN 0.463 nan 8.270 nan 0.000 0.468 129 G N 0.545 109.222 108.800 -0.205 0.000 2.143 129 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.248 129 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.248 129 G C -0.375 174.543 174.900 0.030 0.000 0.991 129 G CA -0.222 44.832 45.100 -0.076 0.000 0.689 129 G HN 0.169 nan 8.290 nan 0.000 0.522 130 W N 0.911 122.064 121.300 -0.245 0.000 2.231 130 W HA 0.437 5.097 4.660 -0.001 0.000 0.341 130 W C 0.605 177.023 176.519 -0.168 0.000 1.298 130 W CA -0.581 56.560 57.345 -0.341 0.000 1.266 130 W CB 0.230 29.419 29.460 -0.452 0.000 1.172 130 W HN 0.261 nan 8.180 nan 0.000 0.568 131 D N 2.123 122.599 120.400 0.126 0.000 2.343 131 D HA 0.002 4.642 4.640 -0.001 0.000 0.255 131 D C 0.922 177.281 176.300 0.098 0.000 1.187 131 D CA 0.009 54.065 54.000 0.092 0.000 0.875 131 D CB 1.466 42.312 40.800 0.078 0.000 1.136 131 D HN 0.168 nan 8.370 nan 0.000 0.469 132 V N 4.867 124.803 119.914 0.037 0.000 2.568 132 V HA -0.258 3.861 4.120 -0.001 0.000 0.253 132 V C 1.915 177.960 176.094 -0.081 0.000 1.072 132 V CA 1.949 64.224 62.300 -0.042 0.000 1.084 132 V CB -0.294 31.437 31.823 -0.153 0.000 0.676 132 V HN 0.589 nan 8.190 nan 0.000 0.469 133 K N 0.446 120.819 120.400 -0.046 0.000 2.211 133 K HA -0.122 4.198 4.320 -0.001 0.000 0.203 133 K C 1.428 178.002 176.600 -0.043 0.000 1.050 133 K CA 1.580 57.834 56.287 -0.054 0.000 0.945 133 K CB -0.108 32.372 32.500 -0.033 0.000 0.732 133 K HN 0.758 nan 8.250 nan 0.000 0.451 134 E N 0.391 120.584 120.200 -0.011 0.000 2.496 134 E HA 0.156 4.505 4.350 -0.001 0.000 0.200 134 E C -0.482 176.057 176.600 -0.102 0.000 1.016 134 E CA -0.234 56.123 56.400 -0.071 0.000 0.962 134 E CB 0.722 30.355 29.700 -0.112 0.000 1.071 134 E HN -0.092 nan 8.360 nan 0.000 0.457 135 S N 0.711 116.408 115.700 -0.005 0.000 2.681 135 S HA 0.814 5.283 4.470 -0.001 0.000 0.299 135 S C -0.361 174.259 174.600 0.032 0.000 1.113 135 S CA -0.471 57.757 58.200 0.047 0.000 1.013 135 S CB 1.797 65.216 63.200 0.364 0.000 1.076 135 S HN 0.434 nan 8.310 nan 0.000 0.534 136 A N 0.795 123.589 122.820 -0.043 0.000 2.609 136 A HA 0.734 5.053 4.320 -0.001 0.000 0.291 136 A C -1.600 176.024 177.584 0.067 0.000 1.096 136 A CA -0.600 51.422 52.037 -0.025 0.000 0.684 136 A CB 0.979 19.759 19.000 -0.367 0.000 1.282 136 A HN 0.568 nan 8.150 nan 0.000 0.412 137 V N 1.665 121.607 119.914 0.045 0.000 2.398 137 V HA 0.525 4.644 4.120 -0.001 0.000 0.286 137 V C 0.015 176.280 176.094 0.285 0.000 1.026 137 V CA -0.168 62.145 62.300 0.021 0.000 0.868 137 V CB 1.376 33.022 31.823 -0.296 0.000 0.982 137 V HN 0.885 nan 8.190 nan 0.000 0.443 138 M N 5.304 125.086 119.600 0.303 0.000 2.088 138 M HA 0.706 5.185 4.480 -0.001 0.000 0.346 138 M C -0.148 176.174 176.300 0.037 0.000 1.111 138 M CA -0.383 55.003 55.300 0.144 0.000 1.017 138 M CB 0.880 33.379 32.600 -0.168 0.000 1.568 138 M HN 0.714 nan 8.290 nan 0.000 0.445 139 A N 6.992 129.835 122.820 0.038 0.000 2.258 139 A HA 0.628 4.948 4.320 -0.001 0.000 0.316 139 A C -0.743 176.842 177.584 0.001 0.000 1.279 139 A CA -0.675 51.365 52.037 0.005 0.000 0.876 139 A CB 0.145 19.145 19.000 0.000 0.000 1.170 139 A HN 0.935 nan 8.150 nan 0.000 0.520 140 I N 3.571 124.133 120.570 -0.013 0.000 2.297 140 I HA 0.274 4.444 4.170 -0.001 0.000 0.291 140 I C 0.758 176.873 176.117 -0.003 0.000 1.033 140 I CA -0.075 61.217 61.300 -0.013 0.000 1.253 140 I CB 1.347 39.333 38.000 -0.023 0.000 1.396 140 I HN 0.726 nan 8.210 nan 0.000 0.476 141 T N 2.521 117.077 114.554 0.003 0.000 2.945 141 T HA 0.783 5.133 4.350 -0.001 0.000 0.286 141 T C -0.061 174.644 174.700 0.009 0.000 1.025 141 T CA -0.876 61.228 62.100 0.006 0.000 1.039 141 T CB 2.145 71.019 68.868 0.011 0.000 1.068 141 T HN 0.586 nan 8.240 nan 0.000 0.497 142 A N 1.947 124.773 122.820 0.009 0.000 3.297 142 A HA 0.415 4.734 4.320 -0.001 0.000 0.304 142 A C 0.924 178.517 177.584 0.015 0.000 0.963 142 A CA -0.805 51.240 52.037 0.013 0.000 0.935 142 A CB -0.499 18.510 19.000 0.014 0.000 1.093 142 A HN 0.734 nan 8.150 nan 0.000 0.480 143 N N 0.868 119.577 118.700 0.015 0.000 2.519 143 N HA -0.118 4.622 4.740 -0.001 0.000 0.186 143 N C 0.925 176.446 175.510 0.017 0.000 1.062 143 N CA 1.310 54.369 53.050 0.015 0.000 0.910 143 N CB 0.186 38.681 38.487 0.014 0.000 0.958 143 N HN 0.742 nan 8.380 nan 0.000 0.445 144 E N -0.228 119.984 120.200 0.019 0.000 2.427 144 E HA -0.000 4.349 4.350 -0.001 0.000 0.196 144 E C 0.218 176.833 176.600 0.026 0.000 1.028 144 E CA 0.130 56.542 56.400 0.020 0.000 0.864 144 E CB -0.008 29.703 29.700 0.019 0.000 0.813 144 E HN 0.178 nan 8.360 nan 0.000 0.514 145 L N 1.373 122.613 121.223 0.029 0.000 2.276 145 L HA 0.262 4.601 4.340 -0.001 0.000 0.286 145 L C 0.485 177.376 176.870 0.035 0.000 1.024 145 L CA -0.240 54.623 54.840 0.039 0.000 0.826 145 L CB 1.327 43.411 42.059 0.042 0.000 1.211 145 L HN -0.191 nan 8.230 nan 0.000 0.422 146 D N 1.711 122.136 120.400 0.040 0.000 2.106 146 D HA -0.264 4.375 4.640 -0.001 0.000 0.191 146 D C 1.664 177.985 176.300 0.035 0.000 0.997 146 D CA 2.246 56.267 54.000 0.034 0.000 0.834 146 D CB 0.335 41.157 40.800 0.037 0.000 0.956 146 D HN 0.708 nan 8.370 nan 0.000 0.448 147 T N -1.471 113.113 114.554 0.050 0.000 2.759 147 T HA -0.133 4.217 4.350 -0.001 0.000 0.269 147 T C 1.781 176.492 174.700 0.020 0.000 1.042 147 T CA 1.854 63.982 62.100 0.047 0.000 1.140 147 T CB -0.528 68.382 68.868 0.069 0.000 0.864 147 T HN 0.267 nan 8.240 nan 0.000 0.455 148 A N 1.082 123.911 122.820 0.015 0.000 1.873 148 A HA 0.029 4.349 4.320 -0.001 0.000 0.215 148 A C 2.411 179.996 177.584 0.002 0.000 1.186 148 A CA 1.633 53.670 52.037 -0.000 0.000 0.616 148 A CB -0.679 18.323 19.000 0.004 0.000 0.823 148 A HN 0.524 nan 8.150 nan 0.000 0.442 149 R N -0.482 120.023 120.500 0.009 0.000 2.081 149 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 149 R C 2.447 178.750 176.300 0.006 0.000 1.131 149 R CA 1.652 57.757 56.100 0.008 0.000 0.960 149 R CB -0.198 30.109 30.300 0.012 0.000 0.856 149 R HN 0.526 nan 8.270 nan 0.000 0.436 150 R N -0.451 120.055 120.500 0.010 0.000 2.092 150 R HA -0.082 4.258 4.340 -0.001 0.000 0.231 150 R C 2.420 178.722 176.300 0.004 0.000 1.119 150 R CA 1.349 57.455 56.100 0.010 0.000 0.970 150 R CB -0.166 30.146 30.300 0.019 0.000 0.864 150 R HN 0.206 nan 8.270 nan 0.000 0.440 151 R N -0.042 120.458 120.500 -0.001 0.000 2.062 151 R HA -0.092 4.248 4.340 -0.001 0.000 0.231 151 R C 2.559 178.850 176.300 -0.015 0.000 1.136 151 R CA 2.086 58.179 56.100 -0.012 0.000 0.948 151 R CB -0.545 29.739 30.300 -0.025 0.000 0.845 151 R HN 0.364 nan 8.270 nan 0.000 0.430 152 T N -1.926 112.620 114.554 -0.014 0.000 2.867 152 T HA -0.064 4.286 4.350 -0.001 0.000 0.268 152 T C 1.945 176.636 174.700 -0.015 0.000 1.057 152 T CA 1.613 63.703 62.100 -0.016 0.000 1.136 152 T CB -0.431 68.430 68.868 -0.012 0.000 0.874 152 T HN 0.097 nan 8.240 nan 0.000 0.466 153 T N 1.560 116.109 114.554 -0.009 0.000 2.746 153 T HA 0.067 4.417 4.350 -0.001 0.000 0.267 153 T C 2.309 177.001 174.700 -0.013 0.000 1.039 153 T CA 1.303 63.398 62.100 -0.009 0.000 1.142 153 T CB -1.094 67.772 68.868 -0.004 0.000 0.866 153 T HN 0.610 nan 8.240 nan 0.000 0.444 154 G N 0.654 109.448 108.800 -0.011 0.000 2.446 154 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 154 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 154 G C 1.880 176.767 174.900 -0.021 0.000 1.168 154 G CA 1.312 46.404 45.100 -0.013 0.000 0.771 154 G HN 0.508 nan 8.290 nan 0.000 0.551 155 S N -0.154 115.531 115.700 -0.025 0.000 2.356 155 S HA -0.088 4.382 4.470 -0.001 0.000 0.223 155 S C 2.526 177.099 174.600 -0.045 0.000 1.032 155 S CA 1.674 59.853 58.200 -0.035 0.000 1.005 155 S CB -0.299 62.879 63.200 -0.037 0.000 0.867 155 S HN 0.378 nan 8.310 nan 0.000 0.449 156 M N 0.752 120.327 119.600 -0.042 0.000 2.159 156 M HA -0.115 4.364 4.480 -0.001 0.000 0.263 156 M C 1.713 177.990 176.300 -0.037 0.000 1.063 156 M CA 1.513 56.785 55.300 -0.047 0.000 1.110 156 M CB -0.531 32.048 32.600 -0.035 0.000 1.374 156 M HN 0.232 nan 8.290 nan 0.000 0.411 157 D N 0.561 120.943 120.400 -0.030 0.000 2.117 157 D HA -0.088 4.552 4.640 -0.001 0.000 0.197 157 D C 1.980 178.255 176.300 -0.041 0.000 0.987 157 D CA 1.603 55.586 54.000 -0.029 0.000 0.829 157 D CB -0.170 40.616 40.800 -0.022 0.000 0.961 157 D HN 0.329 nan 8.370 nan 0.000 0.460 158 A N 0.362 123.154 122.820 -0.046 0.000 1.898 158 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 158 A C 2.364 179.891 177.584 -0.094 0.000 1.181 158 A CA 0.871 52.871 52.037 -0.062 0.000 0.620 158 A CB -0.753 18.218 19.000 -0.049 0.000 0.819 158 A HN 0.199 nan 8.150 nan 0.000 0.442 159 L N -0.560 120.617 121.223 -0.076 0.000 2.017 159 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 159 L C 2.609 179.446 176.870 -0.056 0.000 1.073 159 L CA 1.718 56.513 54.840 -0.076 0.000 0.745 159 L CB -0.395 41.611 42.059 -0.089 0.000 0.894 159 L HN 0.334 nan 8.230 nan 0.000 0.432 160 K N -0.094 120.292 120.400 -0.022 0.000 2.063 160 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 160 K C 2.207 178.770 176.600 -0.061 0.000 1.048 160 K CA 1.484 57.767 56.287 -0.007 0.000 0.928 160 K CB -0.329 32.168 32.500 -0.005 0.000 0.713 160 K HN 0.312 nan 8.250 nan 0.000 0.442 161 A N 1.417 124.187 122.820 -0.084 0.000 1.933 161 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 161 A C 2.289 179.773 177.584 -0.166 0.000 1.175 161 A CA 1.830 53.808 52.037 -0.098 0.000 0.628 161 A CB -0.539 18.414 19.000 -0.079 0.000 0.814 161 A HN 0.350 nan 8.150 nan 0.000 0.444 162 A N -2.172 120.473 122.820 -0.292 0.000 2.168 162 A HA 0.385 4.704 4.320 -0.001 0.000 0.215 162 A C 1.759 179.046 177.584 -0.496 0.000 1.152 162 A CA 1.481 53.197 52.037 -0.536 0.000 0.716 162 A CB -0.644 17.693 19.000 -1.104 0.000 0.794 162 A HN 1.845 nan 8.150 nan 0.000 0.465 163 G N -2.584 106.059 108.800 -0.262 0.000 2.183 163 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.168 163 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.168 163 G C -0.019 174.890 174.900 0.014 0.000 1.008 163 G CA -0.121 44.921 45.100 -0.097 0.000 0.677 163 G HN 0.492 nan 8.290 nan 0.000 0.498 164 F N 3.523 123.430 119.950 -0.071 0.000 2.495 164 F HA 0.531 5.057 4.527 -0.001 0.000 0.365 164 F C -1.477 174.322 175.800 -0.002 0.000 1.090 164 F CA -2.011 56.028 58.000 0.065 0.000 1.235 164 F CB 0.821 39.886 39.000 0.109 0.000 1.119 164 F HN -0.050 nan 8.300 nan 0.000 0.562 165 P HA -0.016 nan 4.420 nan 0.000 0.262 165 P C 0.256 177.570 177.300 0.023 0.000 1.199 165 P CA 0.362 63.374 63.100 -0.148 0.000 0.763 165 P CB 0.571 32.116 31.700 -0.258 0.000 0.790 166 E N 2.944 123.160 120.200 0.026 0.000 2.160 166 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 166 E C 1.545 178.132 176.600 -0.021 0.000 0.991 166 E CA 1.330 57.745 56.400 0.025 0.000 0.810 166 E CB 0.068 29.771 29.700 0.006 0.000 0.742 166 E HN 0.572 nan 8.360 nan 0.000 0.466 167 K N 0.097 120.476 120.400 -0.035 0.000 2.439 167 K HA -0.099 4.221 4.320 -0.001 0.000 0.197 167 K C 1.195 177.706 176.600 -0.148 0.000 1.041 167 K CA 0.876 57.137 56.287 -0.043 0.000 0.970 167 K CB 0.165 32.668 32.500 0.006 0.000 0.773 167 K HN 0.021 nan 8.250 nan 0.000 0.479 168 Q N 0.977 120.678 119.800 -0.165 0.000 2.211 168 Q HA 0.322 4.661 4.340 -0.001 0.000 0.231 168 Q C -0.769 174.907 176.000 -0.541 0.000 0.865 168 Q CA -0.203 55.401 55.803 -0.330 0.000 0.997 168 Q CB 0.510 29.218 28.738 -0.050 0.000 1.101 168 Q HN 0.318 nan 8.270 nan 0.000 0.468 169 I N 1.312 121.551 120.570 -0.550 0.000 2.328 169 I HA 0.267 4.436 4.170 -0.001 0.000 0.287 169 I C -0.958 174.871 176.117 -0.481 0.000 1.012 169 I CA -0.767 60.306 61.300 -0.377 0.000 1.195 169 I CB 0.613 38.537 38.000 -0.126 0.000 1.350 169 I HN 0.067 nan 8.210 nan 0.000 0.464 170 Y N 4.701 125.043 120.300 0.070 0.000 2.377 170 Y HA 0.507 5.056 4.550 -0.001 0.000 0.339 170 Y C 0.017 175.945 175.900 0.045 0.000 1.011 170 Y CA -0.842 57.291 58.100 0.056 0.000 1.093 170 Y CB 1.390 39.866 38.460 0.026 0.000 1.201 170 Y HN 0.451 nan 8.280 nan 0.000 0.455 171 Q N 2.080 121.989 119.800 0.181 0.000 2.309 171 Q HA 0.736 5.075 4.340 -0.001 0.000 0.264 171 Q C -1.479 174.575 176.000 0.089 0.000 1.008 171 Q CA -1.169 54.692 55.803 0.097 0.000 0.853 171 Q CB 3.310 32.087 28.738 0.065 0.000 1.314 171 Q HN 0.538 nan 8.270 nan 0.000 0.448 172 V N 2.857 122.800 119.914 0.048 0.000 2.777 172 V HA 0.511 4.631 4.120 -0.001 0.000 0.306 172 V C -2.723 173.380 176.094 0.015 0.000 1.112 172 V CA -2.204 60.114 62.300 0.029 0.000 0.917 172 V CB 2.576 34.403 31.823 0.007 0.000 1.018 172 V HN 0.617 nan 8.190 nan 0.000 0.426 173 P HA 0.345 nan 4.420 nan 0.000 0.284 173 P C -0.838 176.467 177.300 0.010 0.000 1.253 173 P CA 0.014 63.123 63.100 0.014 0.000 0.800 173 P CB 1.254 32.964 31.700 0.017 0.000 0.961 174 T N 0.897 115.458 114.554 0.011 0.000 2.855 174 T HA 0.296 4.645 4.350 -0.001 0.000 0.281 174 T C 0.938 175.649 174.700 0.018 0.000 1.007 174 T CA -0.640 61.468 62.100 0.013 0.000 1.009 174 T CB 0.599 69.476 68.868 0.014 0.000 0.983 174 T HN 0.188 nan 8.240 nan 0.000 0.455 175 K N 1.665 122.078 120.400 0.021 0.000 2.365 175 K HA 0.178 4.497 4.320 -0.001 0.000 0.197 175 K C 0.357 176.970 176.600 0.022 0.000 1.042 175 K CA 0.164 56.464 56.287 0.020 0.000 0.987 175 K CB 0.320 32.832 32.500 0.021 0.000 0.779 175 K HN 0.644 nan 8.250 nan 0.000 0.484 176 S N -0.303 115.412 115.700 0.025 0.000 2.556 176 S HA 0.343 4.813 4.470 -0.001 0.000 0.271 176 S C -0.880 173.736 174.600 0.027 0.000 1.135 176 S CA -1.225 56.990 58.200 0.025 0.000 0.858 176 S CB 1.213 64.428 63.200 0.025 0.000 1.114 176 S HN -0.059 nan 8.310 nan 0.000 0.468 177 N N 2.968 121.685 118.700 0.029 0.000 3.298 177 N HA 0.327 5.066 4.740 -0.001 0.000 0.292 177 N C -0.992 174.537 175.510 0.031 0.000 1.271 177 N CA 0.007 53.074 53.050 0.028 0.000 1.184 177 N CB -0.144 38.362 38.487 0.031 0.000 1.452 177 N HN 0.828 nan 8.380 nan 0.000 0.534 178 D N -2.049 118.369 120.400 0.030 0.000 2.759 178 D HA 0.252 4.891 4.640 -0.001 0.000 0.321 178 D C 1.075 177.396 176.300 0.034 0.000 1.267 178 D CA -0.702 53.316 54.000 0.029 0.000 0.933 178 D CB 0.423 41.238 40.800 0.026 0.000 1.431 178 D HN -0.117 nan 8.370 nan 0.000 0.504 179 I N -0.417 120.169 120.570 0.026 0.000 2.163 179 I HA -0.087 4.083 4.170 -0.001 0.000 0.240 179 I C -0.905 175.254 176.117 0.069 0.000 1.081 179 I CA 1.006 62.329 61.300 0.039 0.000 1.353 179 I CB -1.202 36.800 38.000 0.002 0.000 1.054 179 I HN 0.282 nan 8.210 nan 0.000 0.407 180 P HA -0.140 nan 4.420 nan 0.000 0.215 180 P C 1.597 178.957 177.300 0.100 0.000 1.153 180 P CA 1.732 64.856 63.100 0.040 0.000 0.853 180 P CB -0.184 31.513 31.700 -0.004 0.000 0.788 181 G N -0.164 108.678 108.800 0.070 0.000 2.402 181 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 181 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 181 G C 1.627 176.570 174.900 0.073 0.000 1.162 181 G CA 0.871 46.009 45.100 0.064 0.000 0.777 181 G HN 0.313 nan 8.290 nan 0.000 0.539 182 A N 0.170 123.035 122.820 0.076 0.000 1.968 182 A HA 0.171 4.491 4.320 -0.001 0.000 0.217 182 A C 2.097 179.716 177.584 0.060 0.000 1.169 182 A CA 1.283 53.353 52.037 0.054 0.000 0.638 182 A CB -0.470 18.559 19.000 0.049 0.000 0.812 182 A HN 0.375 nan 8.150 nan 0.000 0.446 183 F N 1.349 121.282 119.950 -0.028 0.000 2.046 183 F HA -0.244 4.283 4.527 -0.001 0.000 0.297 183 F C 1.891 177.671 175.800 -0.035 0.000 1.123 183 F CA 2.340 60.320 58.000 -0.032 0.000 1.199 183 F CB -0.224 38.763 39.000 -0.022 0.000 0.972 183 F HN 0.231 nan 8.300 nan 0.000 0.474 184 D N 0.568 121.096 120.400 0.213 0.000 2.106 184 D HA -0.224 4.415 4.640 -0.001 0.000 0.191 184 D C 2.377 178.649 176.300 -0.046 0.000 0.997 184 D CA 1.734 55.787 54.000 0.088 0.000 0.834 184 D CB -0.908 39.967 40.800 0.124 0.000 0.956 184 D HN 0.401 nan 8.370 nan 0.000 0.448 185 A N 1.042 123.844 122.820 -0.031 0.000 1.851 185 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 185 A C 2.348 179.860 177.584 -0.121 0.000 1.195 185 A CA 2.912 54.917 52.037 -0.053 0.000 0.622 185 A CB -1.041 17.941 19.000 -0.030 0.000 0.831 185 A HN 0.259 nan 8.150 nan 0.000 0.444 186 A N -0.214 122.499 122.820 -0.179 0.000 1.908 186 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 186 A C 1.980 179.369 177.584 -0.326 0.000 1.181 186 A CA 2.258 54.130 52.037 -0.276 0.000 0.627 186 A CB -0.858 17.954 19.000 -0.313 0.000 0.818 186 A HN 0.617 nan 8.150 nan 0.000 0.445 187 N N 0.266 118.739 118.700 -0.379 0.000 2.104 187 N HA -0.183 4.557 4.740 -0.001 0.000 0.190 187 N C 2.003 177.400 175.510 -0.190 0.000 1.024 187 N CA 2.231 55.072 53.050 -0.348 0.000 0.853 187 N CB -0.248 37.959 38.487 -0.468 0.000 1.008 187 N HN 0.544 nan 8.380 nan 0.000 0.424 188 S N -0.827 114.791 115.700 -0.138 0.000 2.402 188 S HA -0.157 4.313 4.470 -0.001 0.000 0.229 188 S C 1.940 176.502 174.600 -0.063 0.000 1.021 188 S CA 1.066 59.221 58.200 -0.075 0.000 0.974 188 S CB -0.324 62.848 63.200 -0.047 0.000 0.800 188 S HN 0.337 nan 8.310 nan 0.000 0.484 189 M N 1.592 121.139 119.600 -0.088 0.000 2.200 189 M HA 0.300 4.779 4.480 -0.001 0.000 0.265 189 M C 1.843 178.139 176.300 -0.008 0.000 1.066 189 M CA 1.260 56.539 55.300 -0.036 0.000 1.127 189 M CB -0.861 31.688 32.600 -0.086 0.000 1.379 189 M HN 0.363 nan 8.290 nan 0.000 0.420 190 L N -0.378 120.760 121.223 -0.142 0.000 2.042 190 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 190 L C 2.285 179.215 176.870 0.099 0.000 1.076 190 L CA 1.432 56.233 54.840 -0.065 0.000 0.749 190 L CB -1.031 40.929 42.059 -0.165 0.000 0.893 190 L HN 0.386 nan 8.230 nan 0.000 0.432 191 V N -3.710 116.217 119.914 0.022 0.000 3.141 191 V HA -0.165 3.955 4.120 -0.001 0.000 0.265 191 V C 1.838 177.918 176.094 -0.023 0.000 1.126 191 V CA 1.059 63.369 62.300 0.015 0.000 1.141 191 V CB -0.608 31.207 31.823 -0.013 0.000 0.743 191 V HN 0.504 nan 8.190 nan 0.000 0.492 192 Q N -0.578 119.192 119.800 -0.050 0.000 2.424 192 Q HA 0.133 4.472 4.340 -0.001 0.000 0.204 192 Q C 0.403 176.072 176.000 -0.552 0.000 0.933 192 Q CA 0.577 56.238 55.803 -0.237 0.000 0.929 192 Q CB 0.135 28.722 28.738 -0.252 0.000 1.037 192 Q HN 0.769 nan 8.270 nan 0.000 0.511 193 H N 0.282 119.380 119.070 0.046 0.000 2.386 193 H HA 0.145 4.701 4.556 -0.001 0.000 0.232 193 H C -1.792 173.619 175.328 0.137 0.000 1.416 193 H CA -1.618 54.473 56.048 0.071 0.000 1.285 193 H CB 0.969 30.840 29.762 0.181 0.000 1.625 193 H HN 0.150 nan 8.280 nan 0.000 0.521 194 P HA -0.172 nan 4.420 nan 0.000 0.221 194 P C 1.329 178.670 177.300 0.068 0.000 1.145 194 P CA 1.009 64.166 63.100 0.096 0.000 0.795 194 P CB 0.435 32.147 31.700 0.020 0.000 0.775 195 E N 0.399 120.630 120.200 0.052 0.000 2.347 195 E HA -0.019 4.331 4.350 -0.001 0.000 0.196 195 E C 0.480 177.056 176.600 -0.040 0.000 1.008 195 E CA 0.329 56.732 56.400 0.005 0.000 0.852 195 E CB -0.853 28.857 29.700 0.017 0.000 0.783 195 E HN 0.081 nan 8.360 nan 0.000 0.505 196 V N 2.746 122.643 119.914 -0.029 0.000 2.530 196 V HA 0.066 4.186 4.120 -0.001 0.000 0.282 196 V C 1.060 177.070 176.094 -0.141 0.000 1.048 196 V CA -0.248 61.906 62.300 -0.244 0.000 0.997 196 V CB 1.514 32.905 31.823 -0.720 0.000 0.987 196 V HN 0.045 nan 8.190 nan 0.000 0.477 197 K N 2.601 122.791 120.400 -0.351 0.000 2.334 197 K HA 0.225 4.545 4.320 -0.001 0.000 0.195 197 K C 0.356 176.574 176.600 -0.637 0.000 1.045 197 K CA 0.666 56.672 56.287 -0.468 0.000 1.004 197 K CB 0.233 32.185 32.500 -0.913 0.000 0.837 197 K HN 0.762 nan 8.250 nan 0.000 0.510 198 H N -1.368 117.408 119.070 -0.491 0.000 2.856 198 H HA 0.255 4.811 4.556 -0.001 0.000 0.355 198 H C -1.111 173.804 175.328 -0.688 0.000 1.079 198 H CA -0.756 54.761 56.048 -0.886 0.000 1.240 198 H CB 0.792 29.362 29.762 -1.987 0.000 1.701 198 H HN -0.097 nan 8.280 nan 0.000 0.527 199 W N 2.575 123.726 121.300 -0.249 0.000 2.702 199 W HA 0.498 5.157 4.660 -0.001 0.000 0.331 199 W C -0.495 176.130 176.519 0.177 0.000 1.049 199 W CA -0.662 56.644 57.345 -0.064 0.000 1.230 199 W CB 1.636 30.950 29.460 -0.244 0.000 1.408 199 W HN 0.272 nan 8.180 nan 0.000 0.492 200 L N 4.917 126.394 121.223 0.423 0.000 2.275 200 L HA 0.515 4.855 4.340 -0.001 0.000 0.288 200 L C -0.265 176.697 176.870 0.154 0.000 1.046 200 L CA -0.745 54.226 54.840 0.218 0.000 0.805 200 L CB 0.638 42.711 42.059 0.023 0.000 1.193 200 L HN 0.319 nan 8.230 nan 0.000 0.426 201 I N 3.951 124.569 120.570 0.080 0.000 2.330 201 I HA 0.314 4.483 4.170 -0.001 0.000 0.289 201 I C -0.316 175.797 176.117 -0.006 0.000 1.001 201 I CA -0.564 60.749 61.300 0.023 0.000 1.193 201 I CB 1.950 39.950 38.000 -0.000 0.000 1.345 201 I HN 0.239 nan 8.210 nan 0.000 0.461 202 V N 5.519 125.424 119.914 -0.016 0.000 2.472 202 V HA 0.872 4.992 4.120 -0.001 0.000 0.290 202 V C 0.435 176.518 176.094 -0.018 0.000 1.037 202 V CA -0.254 62.030 62.300 -0.026 0.000 0.908 202 V CB 1.510 33.311 31.823 -0.037 0.000 0.985 202 V HN 0.934 nan 8.190 nan 0.000 0.454 203 G N 3.103 111.894 108.800 -0.016 0.000 2.646 203 G HA2 0.459 4.419 3.960 -0.001 0.000 0.291 203 G HA3 0.459 4.419 3.960 -0.001 0.000 0.291 203 G C -0.085 174.804 174.900 -0.018 0.000 1.445 203 G CA -0.335 44.759 45.100 -0.009 0.000 0.814 203 G HN 0.751 nan 8.290 nan 0.000 0.495 204 M N 0.092 119.677 119.600 -0.024 0.000 2.476 204 M HA 0.269 4.748 4.480 -0.001 0.000 0.262 204 M C 0.506 176.762 176.300 -0.072 0.000 1.079 204 M CA 0.892 56.165 55.300 -0.045 0.000 1.104 204 M CB -0.320 32.255 32.600 -0.040 0.000 1.409 204 M HN 0.521 nan 8.290 nan 0.000 0.467 205 N N -1.638 117.030 118.700 -0.054 0.000 2.853 205 N HA 0.231 4.970 4.740 -0.001 0.000 0.258 205 N C -0.633 174.884 175.510 0.012 0.000 1.444 205 N CA -0.530 52.475 53.050 -0.076 0.000 0.837 205 N CB 0.142 38.540 38.487 -0.147 0.000 1.489 205 N HN -0.122 nan 8.380 nan 0.000 0.529 206 D N 0.128 120.549 120.400 0.036 0.000 2.116 206 D HA -0.115 4.525 4.640 -0.001 0.000 0.193 206 D C 1.251 177.596 176.300 0.075 0.000 0.998 206 D CA 1.735 55.820 54.000 0.141 0.000 0.836 206 D CB -0.260 40.588 40.800 0.080 0.000 0.951 206 D HN 0.564 nan 8.370 nan 0.000 0.449 207 S N -0.279 115.428 115.700 0.012 0.000 2.399 207 S HA -0.106 4.364 4.470 -0.001 0.000 0.231 207 S C 2.059 176.676 174.600 0.029 0.000 1.022 207 S CA 1.212 59.413 58.200 0.002 0.000 0.983 207 S CB -0.223 62.981 63.200 0.006 0.000 0.803 207 S HN 0.313 nan 8.310 nan 0.000 0.480 208 T N 1.720 116.295 114.554 0.035 0.000 2.821 208 T HA -0.017 4.333 4.350 -0.001 0.000 0.267 208 T C 1.915 176.649 174.700 0.057 0.000 1.046 208 T CA 1.032 63.154 62.100 0.037 0.000 1.139 208 T CB -0.273 68.606 68.868 0.019 0.000 0.871 208 T HN 0.198 nan 8.240 nan 0.000 0.454 209 V N 1.378 121.352 119.914 0.101 0.000 2.379 209 V HA -0.050 4.070 4.120 -0.001 0.000 0.245 209 V C 2.459 178.670 176.094 0.196 0.000 1.044 209 V CA 1.271 63.663 62.300 0.154 0.000 1.036 209 V CB -0.636 31.309 31.823 0.205 0.000 0.664 209 V HN 0.406 nan 8.190 nan 0.000 0.453 210 L N 0.520 121.840 121.223 0.162 0.000 2.083 210 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 210 L C 2.610 179.527 176.870 0.079 0.000 1.083 210 L CA 1.788 56.665 54.840 0.061 0.000 0.752 210 L CB -1.031 40.953 42.059 -0.125 0.000 0.899 210 L HN 0.472 nan 8.230 nan 0.000 0.433 211 G N -0.620 108.230 108.800 0.084 0.000 2.422 211 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.218 211 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.218 211 G C 1.585 176.550 174.900 0.107 0.000 1.146 211 G CA 0.682 45.869 45.100 0.145 0.000 0.769 211 G HN 0.485 nan 8.290 nan 0.000 0.547 212 G N 0.582 109.400 108.800 0.031 0.000 2.446 212 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 212 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 212 G C 1.790 176.655 174.900 -0.058 0.000 1.168 212 G CA 1.354 46.415 45.100 -0.065 0.000 0.771 212 G HN 0.316 nan 8.290 nan 0.000 0.551 213 V N 0.926 120.868 119.914 0.046 0.000 2.295 213 V HA -0.139 3.981 4.120 -0.001 0.000 0.246 213 V C 3.003 179.148 176.094 0.084 0.000 1.049 213 V CA 1.717 64.062 62.300 0.075 0.000 1.024 213 V CB -0.445 31.480 31.823 0.169 0.000 0.648 213 V HN 0.209 nan 8.190 nan 0.000 0.447 214 R N 0.495 121.075 120.500 0.133 0.000 2.091 214 R HA -0.130 4.210 4.340 -0.001 0.000 0.238 214 R C 2.371 178.819 176.300 0.248 0.000 1.136 214 R CA 1.693 57.926 56.100 0.222 0.000 0.959 214 R CB -1.294 29.186 30.300 0.300 0.000 0.856 214 R HN 0.555 nan 8.270 nan 0.000 0.437 215 A N 0.751 123.576 122.820 0.009 0.000 1.902 215 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 215 A C 2.336 179.817 177.584 -0.172 0.000 1.181 215 A CA 2.234 54.021 52.037 -0.416 0.000 0.623 215 A CB -0.899 17.650 19.000 -0.752 0.000 0.818 215 A HN 0.535 nan 8.150 nan 0.000 0.443 216 T N -1.706 112.773 114.554 -0.125 0.000 2.788 216 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 216 T C 1.553 176.360 174.700 0.178 0.000 1.044 216 T CA 1.614 63.683 62.100 -0.051 0.000 1.139 216 T CB -0.470 68.275 68.868 -0.206 0.000 0.867 216 T HN 0.630 nan 8.240 nan 0.000 0.454 217 E N 1.160 121.445 120.200 0.142 0.000 2.077 217 E HA 0.003 4.352 4.350 -0.001 0.000 0.193 217 E C 2.493 179.185 176.600 0.154 0.000 0.989 217 E CA 0.937 57.437 56.400 0.167 0.000 0.800 217 E CB -0.583 29.202 29.700 0.142 0.000 0.746 217 E HN 0.701 nan 8.360 nan 0.000 0.452 218 G N 0.398 109.285 108.800 0.145 0.000 2.598 218 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.215 218 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.215 218 G C 1.274 176.233 174.900 0.100 0.000 1.131 218 G CA 0.163 45.343 45.100 0.133 0.000 0.785 218 G HN 0.053 nan 8.290 nan 0.000 0.539 219 Q N -0.089 119.786 119.800 0.126 0.000 2.201 219 Q HA 0.229 4.569 4.340 -0.001 0.000 0.217 219 Q C 1.415 177.468 176.000 0.089 0.000 0.860 219 Q CA 0.339 56.219 55.803 0.129 0.000 0.984 219 Q CB 0.579 29.432 28.738 0.191 0.000 1.095 219 Q HN 0.472 nan 8.270 nan 0.000 0.477 220 G N 0.811 109.656 108.800 0.076 0.000 2.143 220 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.249 220 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.249 220 G C -0.184 174.662 174.900 -0.090 0.000 0.981 220 G CA -0.226 44.853 45.100 -0.034 0.000 0.665 220 G HN 0.307 nan 8.290 nan 0.000 0.528 221 F N 1.581 121.564 119.950 0.054 0.000 2.394 221 F HA 0.523 5.050 4.527 -0.001 0.000 0.340 221 F C 1.082 176.929 175.800 0.078 0.000 1.105 221 F CA -0.337 57.706 58.000 0.071 0.000 1.124 221 F CB 1.138 40.204 39.000 0.110 0.000 1.145 221 F HN 0.198 nan 8.300 nan 0.000 0.505 222 K N 1.868 122.416 120.400 0.246 0.000 2.090 222 K HA 0.688 5.007 4.320 -0.001 0.000 0.249 222 K C 0.655 177.393 176.600 0.231 0.000 0.995 222 K CA -0.274 56.128 56.287 0.190 0.000 0.914 222 K CB 1.297 33.875 32.500 0.129 0.000 1.057 222 K HN 0.629 nan 8.250 nan 0.000 0.462 223 A N 1.565 124.503 122.820 0.196 0.000 1.948 223 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 223 A C 2.276 180.006 177.584 0.244 0.000 1.177 223 A CA 2.341 54.503 52.037 0.209 0.000 0.636 223 A CB -1.193 17.910 19.000 0.171 0.000 0.815 223 A HN 0.910 nan 8.150 nan 0.000 0.449 224 A N -0.754 122.207 122.820 0.234 0.000 2.070 224 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 224 A C 1.371 179.223 177.584 0.447 0.000 1.159 224 A CA 1.557 53.763 52.037 0.283 0.000 0.656 224 A CB -0.290 18.850 19.000 0.234 0.000 0.800 224 A HN 0.475 nan 8.150 nan 0.000 0.453 225 D N -0.443 120.184 120.400 0.378 0.000 2.358 225 D HA 0.202 4.842 4.640 -0.001 0.000 0.224 225 D C -0.314 176.182 176.300 0.326 0.000 1.123 225 D CA 0.289 54.480 54.000 0.319 0.000 0.833 225 D CB 0.417 41.397 40.800 0.300 0.000 0.946 225 D HN 0.217 nan 8.370 nan 0.000 0.505 226 I N 1.346 122.193 120.570 0.461 0.000 2.533 226 I HA 0.389 4.558 4.170 -0.001 0.000 0.290 226 I C -0.278 176.063 176.117 0.373 0.000 1.056 226 I CA -0.700 60.829 61.300 0.382 0.000 1.057 226 I CB 2.162 40.294 38.000 0.219 0.000 1.240 226 I HN -0.245 nan 8.210 nan 0.000 0.423 227 I N 4.584 125.354 120.570 0.334 0.000 2.439 227 I HA 0.601 4.770 4.170 -0.001 0.000 0.285 227 I C 0.193 176.347 176.117 0.061 0.000 1.021 227 I CA -0.293 61.065 61.300 0.098 0.000 1.091 227 I CB 2.284 40.206 38.000 -0.129 0.000 1.242 227 I HN 0.678 nan 8.210 nan 0.000 0.439 228 G N 6.958 115.764 108.800 0.009 0.000 2.609 228 G HA2 0.788 4.747 3.960 -0.001 0.000 0.308 228 G HA3 0.788 4.747 3.960 -0.001 0.000 0.308 228 G C -1.041 173.672 174.900 -0.313 0.000 1.369 228 G CA -0.381 44.673 45.100 -0.077 0.000 0.958 228 G HN 0.464 nan 8.290 nan 0.000 0.499 229 I N 2.524 122.926 120.570 -0.280 0.000 2.410 229 I HA 0.403 4.572 4.170 -0.001 0.000 0.286 229 I C 1.032 176.973 176.117 -0.293 0.000 1.009 229 I CA -0.616 60.467 61.300 -0.362 0.000 1.111 229 I CB 1.928 39.842 38.000 -0.144 0.000 1.262 229 I HN 0.565 nan 8.210 nan 0.000 0.443 230 G N 6.543 115.109 108.800 -0.389 0.000 2.563 230 G HA2 0.707 4.667 3.960 -0.001 0.000 0.283 230 G HA3 0.707 4.667 3.960 -0.001 0.000 0.283 230 G C -0.462 174.430 174.900 -0.014 0.000 1.309 230 G CA -0.415 44.690 45.100 0.008 0.000 1.022 230 G HN 0.489 nan 8.290 nan 0.000 0.501 231 I N -0.015 120.556 120.570 0.002 0.000 2.533 231 I HA 0.410 4.579 4.170 -0.001 0.000 0.290 231 I C -0.129 175.939 176.117 -0.081 0.000 1.056 231 I CA -0.573 60.697 61.300 -0.051 0.000 1.057 231 I CB 2.408 40.350 38.000 -0.095 0.000 1.240 231 I HN 0.576 nan 8.210 nan 0.000 0.423 232 N N 3.169 121.840 118.700 -0.049 0.000 2.463 232 N HA -0.096 4.643 4.740 -0.001 0.000 0.207 232 N C 0.811 176.420 175.510 0.166 0.000 1.660 232 N CA 1.173 54.234 53.050 0.019 0.000 3.294 232 N CB -0.693 37.771 38.487 -0.038 0.000 1.508 232 N HN 0.957 nan 8.380 nan 0.000 1.132 233 G N 0.630 109.498 108.800 0.114 0.000 4.655 233 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.220 233 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.220 233 G C 1.181 176.144 174.900 0.105 0.000 1.403 233 G CA 2.329 47.495 45.100 0.110 0.000 0.931 233 G HN 1.177 nan 8.290 nan 0.000 0.654 234 V N -0.897 119.085 119.914 0.114 0.000 2.469 234 V HA -0.019 4.101 4.120 -0.001 0.000 0.251 234 V C 2.040 178.177 176.094 0.071 0.000 1.064 234 V CA 3.066 65.419 62.300 0.089 0.000 1.066 234 V CB -0.635 31.229 31.823 0.067 0.000 0.667 234 V HN 0.406 nan 8.190 nan 0.000 0.461 235 D N 1.218 121.666 120.400 0.079 0.000 2.363 235 D HA 0.189 4.829 4.640 -0.001 0.000 0.220 235 D C 1.772 178.046 176.300 -0.043 0.000 0.994 235 D CA 1.325 55.343 54.000 0.030 0.000 0.890 235 D CB 0.074 40.892 40.800 0.030 0.000 0.906 235 D HN 0.658 nan 8.370 nan 0.000 0.530 236 A N -0.006 122.788 122.820 -0.043 0.000 2.423 236 A HA 0.179 4.498 4.320 -0.001 0.000 0.246 236 A C 1.962 179.430 177.584 -0.193 0.000 1.278 236 A CA -0.128 51.809 52.037 -0.167 0.000 0.903 236 A CB 0.107 19.128 19.000 0.035 0.000 0.997 236 A HN 0.053 nan 8.150 nan 0.000 0.510 237 V N 0.814 120.660 119.914 -0.113 0.000 2.427 237 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 237 V C 2.971 178.961 176.094 -0.174 0.000 1.051 237 V CA 2.436 64.655 62.300 -0.134 0.000 1.048 237 V CB -0.547 31.311 31.823 0.058 0.000 0.666 237 V HN 0.820 nan 8.190 nan 0.000 0.456 238 S N 0.076 115.703 115.700 -0.123 0.000 2.423 238 S HA -0.230 4.239 4.470 -0.001 0.000 0.231 238 S C 1.869 176.374 174.600 -0.158 0.000 1.014 238 S CA 1.636 59.774 58.200 -0.103 0.000 0.965 238 S CB -0.264 62.893 63.200 -0.071 0.000 0.785 238 S HN 0.619 nan 8.310 nan 0.000 0.495 239 E N 1.565 121.619 120.200 -0.244 0.000 2.072 239 E HA 0.066 4.416 4.350 -0.001 0.000 0.190 239 E C 1.883 178.349 176.600 -0.223 0.000 0.982 239 E CA 1.101 57.347 56.400 -0.256 0.000 0.803 239 E CB -0.524 28.890 29.700 -0.476 0.000 0.755 239 E HN 0.614 nan 8.360 nan 0.000 0.453 240 L N 0.082 121.092 121.223 -0.355 0.000 2.275 240 L HA -0.052 4.287 4.340 -0.001 0.000 0.215 240 L C 2.141 178.730 176.870 -0.469 0.000 1.119 240 L CA 0.831 55.362 54.840 -0.515 0.000 0.790 240 L CB -0.113 41.375 42.059 -0.952 0.000 0.919 240 L HN 0.083 nan 8.230 nan 0.000 0.443 241 S N -1.031 114.480 115.700 -0.316 0.000 2.496 241 S HA 0.010 4.480 4.470 -0.001 0.000 0.224 241 S C 0.796 175.412 174.600 0.027 0.000 0.996 241 S CA 0.223 58.426 58.200 0.005 0.000 0.927 241 S CB -0.004 63.230 63.200 0.058 0.000 0.774 241 S HN 0.293 nan 8.310 nan 0.000 0.524 242 K N 0.903 121.291 120.400 -0.021 0.000 2.397 242 K HA 0.164 4.484 4.320 -0.001 0.000 0.265 242 K C 1.353 177.972 176.600 0.032 0.000 0.982 242 K CA 0.165 56.455 56.287 0.004 0.000 0.931 242 K CB 0.222 32.718 32.500 -0.007 0.000 0.943 242 K HN 0.153 nan 8.250 nan 0.000 0.501 243 A N 2.851 125.692 122.820 0.036 0.000 1.873 243 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 243 A C 0.613 178.226 177.584 0.049 0.000 1.186 243 A CA 1.266 53.330 52.037 0.045 0.000 0.616 243 A CB -0.066 18.956 19.000 0.038 0.000 0.823 243 A HN 0.728 nan 8.150 nan 0.000 0.442 244 Q N -0.618 119.210 119.800 0.046 0.000 2.230 244 Q HA 0.583 4.922 4.340 -0.001 0.000 0.253 244 Q C -0.289 175.750 176.000 0.064 0.000 0.919 244 Q CA -0.495 55.342 55.803 0.056 0.000 0.908 244 Q CB 1.597 30.368 28.738 0.055 0.000 1.245 244 Q HN 0.466 nan 8.270 nan 0.000 0.437 245 A N 1.634 124.501 122.820 0.079 0.000 2.425 245 A HA 0.429 4.749 4.320 -0.001 0.000 0.242 245 A C 0.310 177.961 177.584 0.112 0.000 1.077 245 A CA 0.066 52.162 52.037 0.098 0.000 0.781 245 A CB 0.299 19.367 19.000 0.114 0.000 1.020 245 A HN 0.785 nan 8.150 nan 0.000 0.494 246 T N -1.869 112.766 114.554 0.135 0.000 2.724 246 T HA 0.590 4.940 4.350 -0.001 0.000 0.274 246 T C 1.112 175.930 174.700 0.196 0.000 0.984 246 T CA 0.076 62.268 62.100 0.153 0.000 1.024 246 T CB 1.096 70.046 68.868 0.138 0.000 1.320 246 T HN 1.023 nan 8.240 nan 0.000 0.555 247 G N -0.548 108.374 108.800 0.205 0.000 2.598 247 G HA2 0.089 4.048 3.960 -0.001 0.000 0.215 247 G HA3 0.089 4.048 3.960 -0.001 0.000 0.215 247 G C 0.095 175.138 174.900 0.238 0.000 1.131 247 G CA -0.213 45.017 45.100 0.217 0.000 0.785 247 G HN 0.626 nan 8.290 nan 0.000 0.539 248 F N 1.528 121.536 119.950 0.097 0.000 2.439 248 F HA 0.415 4.942 4.527 -0.001 0.000 0.356 248 F C 1.132 176.988 175.800 0.094 0.000 1.161 248 F CA -1.503 56.540 58.000 0.070 0.000 1.151 248 F CB 0.647 39.657 39.000 0.018 0.000 1.222 248 F HN 0.114 nan 8.300 nan 0.000 0.558 249 Y N 4.963 125.135 120.300 -0.213 0.000 2.314 249 Y HA 0.399 4.948 4.550 -0.001 0.000 0.294 249 Y C 0.898 176.695 175.900 -0.172 0.000 1.119 249 Y CA 0.872 58.891 58.100 -0.136 0.000 1.179 249 Y CB -0.000 38.375 38.460 -0.141 0.000 1.025 249 Y HN 0.526 nan 8.280 nan 0.000 0.541 250 G N -1.204 107.266 108.800 -0.550 0.000 2.488 250 G HA2 0.408 4.368 3.960 -0.001 0.000 0.301 250 G HA3 0.408 4.368 3.960 -0.001 0.000 0.301 250 G C -1.769 172.883 174.900 -0.414 0.000 1.339 250 G CA -0.297 44.536 45.100 -0.444 0.000 0.803 250 G HN 0.145 nan 8.290 nan 0.000 0.482 251 S N -1.329 114.279 115.700 -0.153 0.000 2.546 251 S HA 0.661 5.131 4.470 -0.001 0.000 0.274 251 S C -1.039 173.548 174.600 -0.022 0.000 1.121 251 S CA -0.619 57.552 58.200 -0.048 0.000 0.887 251 S CB 1.322 64.610 63.200 0.146 0.000 1.094 251 S HN 0.630 nan 8.310 nan 0.000 0.474 252 L N 3.897 125.111 121.223 -0.015 0.000 2.283 252 L HA 0.444 4.783 4.340 -0.001 0.000 0.287 252 L C -0.414 176.472 176.870 0.027 0.000 1.073 252 L CA -0.670 54.169 54.840 -0.001 0.000 0.822 252 L CB 0.963 43.015 42.059 -0.013 0.000 1.186 252 L HN 0.545 nan 8.230 nan 0.000 0.436 253 L N 8.078 129.324 121.223 0.039 0.000 2.295 253 L HA 0.460 4.799 4.340 -0.001 0.000 0.288 253 L C -2.281 174.624 176.870 0.058 0.000 1.079 253 L CA -1.241 53.635 54.840 0.060 0.000 0.830 253 L CB 0.371 42.459 42.059 0.049 0.000 1.200 253 L HN 0.260 nan 8.230 nan 0.000 0.438 254 P HA 0.304 nan 4.420 nan 0.000 0.341 254 P C -0.914 176.396 177.300 0.016 0.000 1.332 254 P CA -0.427 62.735 63.100 0.103 0.000 0.769 254 P CB 0.636 32.457 31.700 0.201 0.000 1.726 255 S N 0.174 115.833 115.700 -0.067 0.000 2.060 255 S HA 0.231 4.701 4.470 -0.001 0.000 0.156 255 S C -1.865 172.411 174.600 -0.541 0.000 1.690 255 S CA -0.896 57.165 58.200 -0.232 0.000 1.238 255 S CB 0.224 63.368 63.200 -0.093 0.000 1.150 255 S HN 0.385 nan 8.310 nan 0.000 0.437 256 P HA -0.173 nan 4.420 nan 0.000 0.218 256 P C 1.093 177.977 177.300 -0.693 0.000 1.148 256 P CA 1.310 63.641 63.100 -1.282 0.000 0.822 256 P CB 0.053 30.722 31.700 -1.719 0.000 0.784 257 D N 0.527 120.504 120.400 -0.703 0.000 2.104 257 D HA -0.131 4.508 4.640 -0.001 0.000 0.194 257 D C 2.006 178.004 176.300 -0.505 0.000 0.994 257 D CA 1.067 54.427 54.000 -1.067 0.000 0.830 257 D CB -1.427 38.415 40.800 -1.597 0.000 0.959 257 D HN 0.065 nan 8.370 nan 0.000 0.452 258 V N 1.531 121.273 119.914 -0.287 0.000 2.287 258 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 258 V C 2.578 178.773 176.094 0.169 0.000 1.053 258 V CA 2.095 64.386 62.300 -0.015 0.000 1.027 258 V CB -0.954 30.888 31.823 0.031 0.000 0.646 258 V HN 0.371 nan 8.190 nan 0.000 0.447 259 H N -0.120 118.918 119.070 -0.052 0.000 2.319 259 H HA -0.141 4.415 4.556 -0.001 0.000 0.299 259 H C 2.396 177.835 175.328 0.184 0.000 1.092 259 H CA 1.157 57.239 56.048 0.057 0.000 1.302 259 H CB -0.344 29.437 29.762 0.031 0.000 1.373 259 H HN 0.525 nan 8.280 nan 0.000 0.497 260 G N 0.011 108.975 108.800 0.273 0.000 2.404 260 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.215 260 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.215 260 G C 1.546 176.689 174.900 0.405 0.000 1.174 260 G CA 0.695 45.987 45.100 0.321 0.000 0.780 260 G HN 0.383 nan 8.290 nan 0.000 0.537 261 Y N 1.002 121.460 120.300 0.264 0.000 2.184 261 Y HA 0.074 4.624 4.550 -0.001 0.000 0.290 261 Y C 2.820 178.865 175.900 0.242 0.000 1.129 261 Y CA 1.984 60.246 58.100 0.271 0.000 1.144 261 Y CB -0.106 38.518 38.460 0.273 0.000 0.995 261 Y HN 0.133 nan 8.280 nan 0.000 0.513 262 K N -0.280 120.384 120.400 0.439 0.000 2.057 262 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 262 K C 2.379 179.105 176.600 0.209 0.000 1.050 262 K CA 1.444 57.914 56.287 0.304 0.000 0.935 262 K CB -0.219 32.395 32.500 0.189 0.000 0.715 262 K HN 0.463 nan 8.250 nan 0.000 0.439 263 S N -0.153 115.683 115.700 0.226 0.000 2.368 263 S HA -0.119 4.350 4.470 -0.001 0.000 0.225 263 S C 2.088 176.799 174.600 0.186 0.000 1.030 263 S CA 1.611 59.912 58.200 0.168 0.000 0.999 263 S CB -0.348 62.949 63.200 0.163 0.000 0.844 263 S HN 0.161 nan 8.310 nan 0.000 0.459 264 S N 1.815 117.682 115.700 0.280 0.000 2.353 264 S HA -0.166 4.303 4.470 -0.001 0.000 0.222 264 S C 1.979 176.681 174.600 0.170 0.000 1.035 264 S CA 1.516 59.879 58.200 0.273 0.000 1.025 264 S CB -0.588 62.864 63.200 0.420 0.000 0.902 264 S HN 0.783 nan 8.310 nan 0.000 0.440 265 E N 0.746 121.039 120.200 0.155 0.000 2.085 265 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 265 E C 2.061 178.780 176.600 0.199 0.000 0.994 265 E CA 1.102 57.607 56.400 0.174 0.000 0.801 265 E CB -0.179 29.628 29.700 0.178 0.000 0.743 265 E HN 0.482 nan 8.360 nan 0.000 0.453 266 M N 0.130 119.818 119.600 0.146 0.000 2.117 266 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 266 M C 2.472 178.851 176.300 0.131 0.000 1.065 266 M CA 0.886 56.247 55.300 0.102 0.000 1.114 266 M CB -0.252 32.371 32.600 0.039 0.000 1.361 266 M HN 0.227 nan 8.290 nan 0.000 0.408 267 L N -0.225 121.073 121.223 0.125 0.000 2.012 267 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 267 L C 2.352 179.254 176.870 0.052 0.000 1.073 267 L CA 1.996 56.909 54.840 0.122 0.000 0.748 267 L CB -1.075 40.991 42.059 0.012 0.000 0.891 267 L HN 0.286 nan 8.230 nan 0.000 0.431 268 Y N 0.349 120.550 120.300 -0.165 0.000 2.097 268 Y HA -0.311 4.238 4.550 -0.001 0.000 0.282 268 Y C 2.432 178.315 175.900 -0.028 0.000 1.152 268 Y CA 2.193 60.159 58.100 -0.223 0.000 1.136 268 Y CB -0.347 37.921 38.460 -0.320 0.000 0.975 268 Y HN 0.341 nan 8.280 nan 0.000 0.498 269 N N -0.329 118.389 118.700 0.030 0.000 2.205 269 N HA -0.230 4.510 4.740 -0.001 0.000 0.186 269 N C 1.453 176.960 175.510 -0.004 0.000 1.015 269 N CA 1.462 54.496 53.050 -0.027 0.000 0.862 269 N CB -0.890 37.658 38.487 0.102 0.000 0.986 269 N HN 0.593 nan 8.380 nan 0.000 0.429 270 W N 1.561 122.767 121.300 -0.156 0.000 2.407 270 W HA 0.038 4.697 4.660 -0.001 0.000 0.305 270 W C 2.018 178.434 176.519 -0.172 0.000 1.196 270 W CA 0.415 57.678 57.345 -0.136 0.000 1.311 270 W CB -0.703 28.689 29.460 -0.113 0.000 1.135 270 W HN -0.215 nan 8.180 nan 0.000 0.514 271 V N 1.076 120.942 119.914 -0.081 0.000 2.323 271 V HA -0.204 3.916 4.120 -0.001 0.000 0.244 271 V C 2.442 178.393 176.094 -0.238 0.000 1.041 271 V CA 2.363 64.516 62.300 -0.244 0.000 1.025 271 V CB -1.383 30.286 31.823 -0.256 0.000 0.656 271 V HN 0.174 nan 8.190 nan 0.000 0.451 272 A N -0.464 122.131 122.820 -0.375 0.000 2.021 272 A HA -0.048 4.272 4.320 -0.001 0.000 0.216 272 A C 1.860 179.316 177.584 -0.212 0.000 1.163 272 A CA 1.251 53.051 52.037 -0.395 0.000 0.676 272 A CB -0.057 18.409 19.000 -0.891 0.000 0.818 272 A HN 0.597 nan 8.150 nan 0.000 0.453 273 K N -1.316 118.999 120.400 -0.142 0.000 2.562 273 K HA 0.172 4.492 4.320 -0.001 0.000 0.201 273 K C -0.239 176.370 176.600 0.016 0.000 1.131 273 K CA 0.369 56.627 56.287 -0.049 0.000 1.059 273 K CB 0.764 33.244 32.500 -0.033 0.000 0.913 273 K HN 0.140 nan 8.250 nan 0.000 0.563 274 D N 1.342 121.783 120.400 0.069 0.000 2.811 274 D HA -0.153 4.487 4.640 -0.001 0.000 0.231 274 D C -0.953 175.437 176.300 0.150 0.000 1.157 274 D CA 0.481 54.588 54.000 0.179 0.000 0.716 274 D CB -0.862 40.004 40.800 0.108 0.000 1.077 274 D HN 0.011 nan 8.370 nan 0.000 0.428 275 V N 1.204 121.181 119.914 0.105 0.000 2.389 275 V HA 0.202 4.321 4.120 -0.001 0.000 0.264 275 V C 0.779 176.795 176.094 -0.130 0.000 1.049 275 V CA -0.320 61.981 62.300 0.002 0.000 0.932 275 V CB 1.269 33.090 31.823 -0.002 0.000 1.011 275 V HN 0.231 nan 8.190 nan 0.000 0.475 276 E N 8.520 128.576 120.200 -0.240 0.000 2.290 276 E HA 0.335 4.685 4.350 -0.001 0.000 0.277 276 E C -2.291 173.977 176.600 -0.553 0.000 1.035 276 E CA -1.332 54.699 56.400 -0.614 0.000 0.873 276 E CB 0.900 30.384 29.700 -0.360 0.000 1.029 276 E HN 0.480 nan 8.360 nan 0.000 0.419 277 P HA 0.210 nan 4.420 nan 0.000 0.274 277 P C -2.504 174.595 177.300 -0.335 0.000 1.237 277 P CA -1.360 61.472 63.100 -0.447 0.000 0.793 277 P CB -0.236 31.200 31.700 -0.439 0.000 0.977 278 P HA 0.013 nan 4.420 nan 0.000 0.267 278 P C 0.613 177.834 177.300 -0.132 0.000 1.201 278 P CA 0.094 63.112 63.100 -0.138 0.000 0.775 278 P CB 0.554 32.195 31.700 -0.098 0.000 0.854 279 K N 0.794 121.151 120.400 -0.071 0.000 2.228 279 K HA 0.072 4.392 4.320 -0.001 0.000 0.202 279 K C 0.495 177.148 176.600 0.088 0.000 1.051 279 K CA 0.882 57.150 56.287 -0.032 0.000 0.960 279 K CB -0.140 32.355 32.500 -0.008 0.000 0.743 279 K HN 0.558 nan 8.250 nan 0.000 0.458 280 F N 0.441 120.337 119.950 -0.090 0.000 2.585 280 F HA 0.224 4.751 4.527 -0.001 0.000 0.319 280 F C -1.190 174.571 175.800 -0.066 0.000 1.165 280 F CA -0.530 57.426 58.000 -0.073 0.000 0.949 280 F CB 2.002 40.969 39.000 -0.055 0.000 1.218 280 F HN -0.333 nan 8.300 nan 0.000 0.453 281 T N 5.181 119.365 114.554 -0.617 0.000 2.864 281 T HA 0.182 4.532 4.350 -0.001 0.000 0.310 281 T C -0.984 173.270 174.700 -0.745 0.000 1.040 281 T CA -0.456 61.330 62.100 -0.523 0.000 0.977 281 T CB 1.040 69.743 68.868 -0.275 0.000 0.976 281 T HN 0.647 nan 8.240 nan 0.000 0.459 282 E N 3.473 123.228 120.200 -0.741 0.000 2.109 282 E HA 0.456 4.805 4.350 -0.001 0.000 0.278 282 E C -0.861 175.606 176.600 -0.222 0.000 0.954 282 E CA -0.645 55.443 56.400 -0.520 0.000 0.779 282 E CB 0.849 30.296 29.700 -0.422 0.000 1.093 282 E HN 0.295 nan 8.360 nan 0.000 0.401 283 V N 4.514 124.357 119.914 -0.117 0.000 2.407 283 V HA 0.116 4.235 4.120 -0.001 0.000 0.278 283 V C 1.225 177.346 176.094 0.045 0.000 1.037 283 V CA -0.060 62.239 62.300 -0.003 0.000 0.900 283 V CB 1.136 33.019 31.823 0.100 0.000 0.983 283 V HN 0.920 nan 8.190 nan 0.000 0.459 284 T N -0.621 113.947 114.554 0.024 0.000 3.040 284 T HA 0.080 4.429 4.350 -0.001 0.000 0.250 284 T C 0.355 175.075 174.700 0.033 0.000 1.058 284 T CA -0.411 61.707 62.100 0.030 0.000 0.988 284 T CB -0.183 68.693 68.868 0.012 0.000 0.993 284 T HN 0.581 nan 8.240 nan 0.000 0.519 285 D N 2.034 122.454 120.400 0.033 0.000 2.525 285 D HA 0.327 4.966 4.640 -0.001 0.000 0.235 285 D C -0.247 176.071 176.300 0.030 0.000 1.137 285 D CA 0.292 54.305 54.000 0.022 0.000 0.868 285 D CB 1.338 42.145 40.800 0.011 0.000 1.180 285 D HN 0.246 nan 8.370 nan 0.000 0.465 286 V N 2.110 122.035 119.914 0.018 0.000 3.023 286 V HA 0.509 4.629 4.120 -0.001 0.000 0.294 286 V C -1.649 174.453 176.094 0.012 0.000 1.324 286 V CA -0.672 61.641 62.300 0.020 0.000 0.979 286 V CB 2.363 34.198 31.823 0.021 0.000 1.093 286 V HN 0.355 nan 8.190 nan 0.000 0.434 287 V N 6.687 126.610 119.914 0.014 0.000 2.888 287 V HA 0.687 4.807 4.120 -0.001 0.000 0.309 287 V C -1.223 174.878 176.094 0.011 0.000 1.114 287 V CA -0.716 61.590 62.300 0.010 0.000 0.940 287 V CB 2.039 33.868 31.823 0.009 0.000 1.021 287 V HN 1.141 nan 8.190 nan 0.000 0.426 288 L N 7.590 128.816 121.223 0.006 0.000 2.313 288 L HA 0.620 4.960 4.340 -0.001 0.000 0.282 288 L C -0.197 176.669 176.870 -0.006 0.000 1.092 288 L CA 0.328 55.165 54.840 -0.005 0.000 0.831 288 L CB 0.866 42.923 42.059 -0.004 0.000 1.159 288 L HN 0.667 nan 8.230 nan 0.000 0.442 289 I N 2.424 122.990 120.570 -0.007 0.000 2.441 289 I HA 0.825 4.994 4.170 -0.001 0.000 0.295 289 I C -0.038 176.044 176.117 -0.059 0.000 0.994 289 I CA -0.180 61.133 61.300 0.023 0.000 1.144 289 I CB 1.894 39.955 38.000 0.101 0.000 1.314 289 I HN 0.712 nan 8.210 nan 0.000 0.445 290 T N 1.501 116.028 114.554 -0.046 0.000 2.742 290 T HA 0.488 4.838 4.350 -0.001 0.000 0.282 290 T C 0.879 175.589 174.700 0.017 0.000 1.025 290 T CA -0.888 61.106 62.100 -0.176 0.000 1.020 290 T CB 1.698 70.352 68.868 -0.357 0.000 1.317 290 T HN 0.705 nan 8.240 nan 0.000 0.538 291 R N 0.241 120.726 120.500 -0.025 0.000 2.117 291 R HA -0.094 4.245 4.340 -0.001 0.000 0.243 291 R C 1.576 178.033 176.300 0.262 0.000 1.143 291 R CA 2.049 58.234 56.100 0.142 0.000 0.968 291 R CB -0.427 29.918 30.300 0.075 0.000 0.863 291 R HN 0.629 nan 8.270 nan 0.000 0.444 292 D N 0.107 120.581 120.400 0.124 0.000 2.183 292 D HA -0.109 4.531 4.640 -0.001 0.000 0.203 292 D C 1.064 177.400 176.300 0.060 0.000 0.969 292 D CA 1.181 55.231 54.000 0.083 0.000 0.842 292 D CB -0.133 40.694 40.800 0.046 0.000 0.957 292 D HN 0.392 nan 8.370 nan 0.000 0.484 293 N N 0.042 118.793 118.700 0.085 0.000 2.143 293 N HA -0.046 4.693 4.740 -0.001 0.000 0.222 293 N C 1.345 176.866 175.510 0.018 0.000 1.264 293 N CA -0.289 52.773 53.050 0.019 0.000 0.897 293 N CB -0.828 37.669 38.487 0.016 0.000 1.092 293 N HN 0.190 nan 8.380 nan 0.000 0.516 294 F N 1.288 121.225 119.950 -0.022 0.000 2.126 294 F HA 0.124 4.651 4.527 -0.001 0.000 0.299 294 F C 1.796 177.593 175.800 -0.005 0.000 1.096 294 F CA 0.966 58.959 58.000 -0.012 0.000 1.255 294 F CB -0.385 38.612 39.000 -0.004 0.000 0.997 294 F HN -0.104 nan 8.300 nan 0.000 0.479 295 K N 0.585 120.456 120.400 -0.882 0.000 2.025 295 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 295 K C 1.959 178.412 176.600 -0.245 0.000 1.049 295 K CA 1.918 57.852 56.287 -0.589 0.000 0.933 295 K CB -0.284 31.835 32.500 -0.635 0.000 0.714 295 K HN 0.441 nan 8.250 nan 0.000 0.438 296 E N 0.743 120.833 120.200 -0.183 0.000 2.049 296 E HA -0.208 4.142 4.350 -0.001 0.000 0.198 296 E C 1.986 178.551 176.600 -0.059 0.000 1.007 296 E CA 1.260 57.602 56.400 -0.098 0.000 0.809 296 E CB -0.009 29.651 29.700 -0.066 0.000 0.749 296 E HN 0.214 nan 8.360 nan 0.000 0.450 297 E N 0.660 120.836 120.200 -0.041 0.000 2.077 297 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 297 E C 2.313 178.911 176.600 -0.002 0.000 0.989 297 E CA 0.818 57.213 56.400 -0.009 0.000 0.800 297 E CB -0.202 29.510 29.700 0.019 0.000 0.746 297 E HN 0.331 nan 8.360 nan 0.000 0.452 298 L N 0.600 121.825 121.223 0.005 0.000 2.093 298 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 298 L C 2.341 179.212 176.870 0.001 0.000 1.085 298 L CA 0.998 55.849 54.840 0.019 0.000 0.755 298 L CB -0.232 41.857 42.059 0.051 0.000 0.904 298 L HN 0.015 nan 8.230 nan 0.000 0.435 299 E N 0.277 120.464 120.200 -0.022 0.000 2.072 299 E HA -0.215 4.134 4.350 -0.001 0.000 0.191 299 E C 2.084 178.676 176.600 -0.012 0.000 0.985 299 E CA 0.864 57.253 56.400 -0.019 0.000 0.801 299 E CB -0.065 29.613 29.700 -0.037 0.000 0.750 299 E HN 0.246 nan 8.360 nan 0.000 0.452 300 K N 0.754 121.143 120.400 -0.019 0.000 2.280 300 K HA -0.143 4.177 4.320 -0.001 0.000 0.202 300 K C 1.466 178.058 176.600 -0.014 0.000 1.047 300 K CA 1.140 57.417 56.287 -0.016 0.000 0.942 300 K CB 0.082 32.570 32.500 -0.019 0.000 0.739 300 K HN -0.094 nan 8.250 nan 0.000 0.457 301 K N -0.442 119.950 120.400 -0.013 0.000 2.399 301 K HA 0.049 4.368 4.320 -0.001 0.000 0.204 301 K C 0.213 176.812 176.600 -0.002 0.000 1.023 301 K CA 0.529 56.802 56.287 -0.024 0.000 1.127 301 K CB 0.408 32.883 32.500 -0.042 0.000 0.856 301 K HN 0.430 nan 8.250 nan 0.000 0.514 302 G N 1.457 110.273 108.800 0.028 0.000 2.166 302 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.260 302 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.260 302 G C 0.270 175.243 174.900 0.123 0.000 0.986 302 G CA 0.391 45.539 45.100 0.081 0.000 0.683 302 G HN 0.336 nan 8.290 nan 0.000 0.527 303 L N 1.336 122.605 121.223 0.076 0.000 2.978 303 L HA 0.465 4.804 4.340 -0.001 0.000 0.239 303 L C 1.722 178.630 176.870 0.065 0.000 1.293 303 L CA -0.340 54.556 54.840 0.093 0.000 1.085 303 L CB -0.014 42.076 42.059 0.052 0.000 1.432 303 L HN 0.269 nan 8.230 nan 0.000 0.512 304 G N 0.353 109.182 108.800 0.049 0.000 2.351 304 G HA2 0.282 4.242 3.960 -0.001 0.000 0.231 304 G HA3 0.282 4.242 3.960 -0.001 0.000 0.231 304 G C 0.571 175.486 174.900 0.026 0.000 1.163 304 G CA 0.578 45.693 45.100 0.025 0.000 0.861 304 G HN 0.619 nan 8.290 nan 0.000 0.500 305 G N -0.737 108.070 108.800 0.011 0.000 2.911 305 G HA2 0.649 4.609 3.960 -0.001 0.000 0.686 305 G HA3 0.649 4.609 3.960 -0.001 0.000 0.686 305 G C -0.484 174.438 174.900 0.036 0.000 1.136 305 G CA 0.379 45.490 45.100 0.018 0.000 0.764 305 G HN 2.361 nan 8.290 nan 0.000 0.626 306 K N 0.000 120.421 120.400 0.035 0.000 2.780 306 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 306 K CA 0.000 56.350 56.287 0.104 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