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 3a5z_1_E DATA FIRST_RESID 3 DATA SEQUENCE ETASWQPSAS IPNLLKRAAI MAEIRRFFAD RGVLEVETPC MSQATVTDIH DATA SEQUENCE LVPFETRFVG PGHSQGMNLW LMTSPEYHMK RLLVAGCGPV FQLCRSFRNE DATA SEQUENCE EMGRYHNPEF TMLEWYRPHY DMYRLMNEVD DLLQQVLDCP AAESLSYQQA DATA SEQUENCE FLRYLEIDPL SADKTQLREV AAKLDLSNVA DTEEDRDTLL QLLFTFGVEP DATA SEQUENCE NIGKEKPTFV YHFPASQASL AQISTEDHRV AERFEVYYKG IELANGFHEL DATA SEQUENCE TDAREQQQRF EQDNRKRAAR GLPQHPIDQN LIEALKVGMP DCSGVALGVD DATA SEQUENCE RLVMLALGAE TLAEVIAFSV DRA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.564 176.600 -0.059 0.000 1.382 3 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 3 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 4 T N -1.572 112.927 114.554 -0.091 0.000 2.913 4 T HA 0.697 5.047 4.350 0.000 0.000 0.287 4 T C 0.638 175.233 174.700 -0.175 0.000 1.008 4 T CA -0.557 61.463 62.100 -0.134 0.000 1.067 4 T CB 1.112 69.872 68.868 -0.181 0.000 0.996 4 T HN 0.941 nan 8.240 nan 0.000 0.513 5 A N 2.381 125.075 122.820 -0.210 0.000 2.598 5 A HA 0.247 4.567 4.320 0.000 0.000 0.239 5 A C 1.834 179.219 177.584 -0.332 0.000 1.032 5 A CA 0.201 52.102 52.037 -0.226 0.000 0.760 5 A CB -0.608 18.264 19.000 -0.214 0.000 0.946 5 A HN 1.486 nan 8.150 nan 0.000 0.512 6 S N 3.500 119.130 115.700 -0.117 0.000 2.380 6 S HA -0.257 4.213 4.470 0.000 0.000 0.229 6 S C 1.734 176.329 174.600 -0.008 0.000 1.043 6 S CA 1.816 59.991 58.200 -0.041 0.000 1.038 6 S CB -0.912 62.315 63.200 0.044 0.000 0.872 6 S HN 1.157 nan 8.310 nan 0.000 0.456 7 W N 1.829 123.177 121.300 0.079 0.000 2.364 7 W HA 0.015 4.675 4.660 0.000 0.000 0.281 7 W C 0.646 177.278 176.519 0.189 0.000 1.219 7 W CA 0.120 57.523 57.345 0.096 0.000 1.220 7 W CB -0.961 28.534 29.460 0.058 0.000 1.127 7 W HN 0.346 nan 8.180 nan 0.000 0.556 8 Q N 2.319 121.616 119.800 -0.839 0.000 2.474 8 Q HA 0.101 4.441 4.340 0.000 0.000 0.256 8 Q C -1.856 174.062 176.000 -0.138 0.000 1.048 8 Q CA -1.422 53.914 55.803 -0.779 0.000 0.922 8 Q CB 0.179 28.322 28.738 -0.992 0.000 1.288 8 Q HN -0.098 nan 8.270 nan 0.000 0.484 9 P HA -0.009 nan 4.420 nan 0.000 0.278 9 P C -0.099 176.979 177.300 -0.371 0.000 1.238 9 P CA -0.066 62.681 63.100 -0.589 0.000 0.794 9 P CB 1.046 32.320 31.700 -0.711 0.000 0.955 10 S N 0.900 116.395 115.700 -0.343 0.000 2.561 10 S HA 0.186 4.656 4.470 0.000 0.000 0.225 10 S C 0.883 175.376 174.600 -0.179 0.000 0.977 10 S CA -0.129 57.957 58.200 -0.191 0.000 0.926 10 S CB -0.357 62.778 63.200 -0.109 0.000 0.769 10 S HN 0.643 nan 8.310 nan 0.000 0.533 11 A N 2.006 124.687 122.820 -0.231 0.000 2.337 11 A HA 0.720 5.040 4.320 0.000 0.000 0.329 11 A C 0.343 177.840 177.584 -0.145 0.000 1.146 11 A CA -0.507 51.433 52.037 -0.161 0.000 0.800 11 A CB 1.158 20.067 19.000 -0.151 0.000 1.220 11 A HN 0.543 nan 8.150 nan 0.000 0.472 12 S N 2.039 117.681 115.700 -0.097 0.000 2.579 12 S HA 0.239 4.709 4.470 0.000 0.000 0.275 12 S C 1.091 175.654 174.600 -0.063 0.000 1.345 12 S CA -0.525 57.631 58.200 -0.074 0.000 1.031 12 S CB 0.247 63.416 63.200 -0.052 0.000 0.892 12 S HN 0.472 nan 8.310 nan 0.000 0.529 13 I N 1.941 122.484 120.570 -0.045 0.000 2.226 13 I HA -0.027 4.143 4.170 0.000 0.000 0.245 13 I C -0.651 175.454 176.117 -0.021 0.000 1.100 13 I CA 0.537 61.820 61.300 -0.028 0.000 1.374 13 I CB -2.975 35.020 38.000 -0.008 0.000 1.057 13 I HN 0.529 nan 8.210 nan 0.000 0.413 14 P HA -0.120 nan 4.420 nan 0.000 0.218 14 P C 1.386 178.677 177.300 -0.015 0.000 1.148 14 P CA 1.532 64.624 63.100 -0.013 0.000 0.822 14 P CB -0.103 31.590 31.700 -0.012 0.000 0.784 15 N N -1.054 117.631 118.700 -0.024 0.000 2.171 15 N HA -0.026 4.714 4.740 0.000 0.000 0.184 15 N C 1.619 177.116 175.510 -0.022 0.000 1.021 15 N CA 0.542 53.578 53.050 -0.023 0.000 0.854 15 N CB -0.368 38.099 38.487 -0.032 0.000 0.994 15 N HN 0.073 nan 8.380 nan 0.000 0.426 16 L N 0.541 121.745 121.223 -0.030 0.000 2.083 16 L HA -0.151 4.189 4.340 0.000 0.000 0.209 16 L C 2.165 179.030 176.870 -0.009 0.000 1.083 16 L CA 0.550 55.376 54.840 -0.024 0.000 0.752 16 L CB -0.293 41.746 42.059 -0.033 0.000 0.899 16 L HN 0.234 nan 8.230 nan 0.000 0.433 17 L N 0.143 121.362 121.223 -0.007 0.000 1.994 17 L HA -0.209 4.131 4.340 0.000 0.000 0.208 17 L C 2.523 179.394 176.870 0.002 0.000 1.071 17 L CA 1.868 56.708 54.840 -0.000 0.000 0.745 17 L CB -0.495 41.564 42.059 -0.000 0.000 0.892 17 L HN 0.115 nan 8.230 nan 0.000 0.431 18 K N -1.345 119.055 120.400 -0.001 0.000 2.155 18 K HA -0.140 4.180 4.320 0.000 0.000 0.203 18 K C 2.195 178.797 176.600 0.002 0.000 1.052 18 K CA 0.708 56.996 56.287 0.001 0.000 0.948 18 K CB -0.110 32.389 32.500 -0.001 0.000 0.728 18 K HN 0.235 nan 8.250 nan 0.000 0.448 19 R N 1.280 121.781 120.500 0.001 0.000 2.088 19 R HA -0.163 4.177 4.340 0.000 0.000 0.232 19 R C 2.253 178.560 176.300 0.010 0.000 1.136 19 R CA 1.716 57.819 56.100 0.005 0.000 0.926 19 R CB -0.419 29.882 30.300 0.002 0.000 0.837 19 R HN 0.168 nan 8.270 nan 0.000 0.429 20 A N 0.617 123.443 122.820 0.011 0.000 2.042 20 A HA -0.216 4.104 4.320 0.000 0.000 0.222 20 A C 2.299 179.893 177.584 0.018 0.000 1.167 20 A CA 2.023 54.071 52.037 0.017 0.000 0.649 20 A CB -0.716 18.294 19.000 0.017 0.000 0.809 20 A HN 0.633 nan 8.150 nan 0.000 0.457 21 A N -0.263 122.564 122.820 0.012 0.000 1.873 21 A HA -0.011 4.309 4.320 0.000 0.000 0.215 21 A C 2.117 179.705 177.584 0.008 0.000 1.186 21 A CA 1.395 53.438 52.037 0.010 0.000 0.616 21 A CB -0.497 18.506 19.000 0.006 0.000 0.823 21 A HN 0.490 nan 8.150 nan 0.000 0.442 22 I N -0.544 120.029 120.570 0.005 0.000 2.252 22 I HA -0.261 3.909 4.170 0.000 0.000 0.245 22 I C 2.577 178.698 176.117 0.006 0.000 1.102 22 I CA 1.021 62.320 61.300 -0.002 0.000 1.385 22 I CB -0.284 37.715 38.000 -0.002 0.000 1.064 22 I HN 0.269 nan 8.210 nan 0.000 0.414 23 M N 0.364 119.977 119.600 0.022 0.000 2.108 23 M HA -0.208 4.272 4.480 0.000 0.000 0.261 23 M C 2.578 178.911 176.300 0.055 0.000 1.066 23 M CA 2.106 57.433 55.300 0.044 0.000 1.107 23 M CB -1.366 31.263 32.600 0.048 0.000 1.356 23 M HN 0.309 nan 8.290 nan 0.000 0.406 24 A N -0.674 122.171 122.820 0.041 0.000 1.969 24 A HA -0.165 4.155 4.320 0.000 0.000 0.218 24 A C 2.125 179.727 177.584 0.031 0.000 1.169 24 A CA 1.657 53.721 52.037 0.045 0.000 0.635 24 A CB -0.708 18.312 19.000 0.033 0.000 0.810 24 A HN 0.574 nan 8.150 nan 0.000 0.445 25 E N -0.169 120.037 120.200 0.011 0.000 2.118 25 E HA -0.176 4.174 4.350 0.000 0.000 0.195 25 E C 1.801 178.386 176.600 -0.025 0.000 0.992 25 E CA 1.272 57.667 56.400 -0.008 0.000 0.804 25 E CB -0.189 29.497 29.700 -0.024 0.000 0.741 25 E HN 0.700 nan 8.360 nan 0.000 0.458 26 I N 0.229 120.781 120.570 -0.031 0.000 2.202 26 I HA -0.253 3.917 4.170 0.000 0.000 0.242 26 I C 2.639 178.752 176.117 -0.007 0.000 1.091 26 I CA 0.913 62.171 61.300 -0.069 0.000 1.368 26 I CB -0.244 37.753 38.000 -0.005 0.000 1.058 26 I HN 0.064 nan 8.210 nan 0.000 0.410 27 R N 0.324 120.879 120.500 0.091 0.000 2.083 27 R HA -0.208 4.132 4.340 0.000 0.000 0.237 27 R C 2.458 178.801 176.300 0.072 0.000 1.137 27 R CA 1.445 57.644 56.100 0.165 0.000 0.951 27 R CB -0.474 29.957 30.300 0.218 0.000 0.851 27 R HN 0.332 nan 8.270 nan 0.000 0.434 28 R N 0.261 120.781 120.500 0.034 0.000 2.091 28 R HA -0.187 4.153 4.340 0.000 0.000 0.238 28 R C 2.147 178.400 176.300 -0.078 0.000 1.136 28 R CA 1.613 57.710 56.100 -0.005 0.000 0.959 28 R CB -0.382 29.916 30.300 -0.004 0.000 0.856 28 R HN 0.176 nan 8.270 nan 0.000 0.437 29 F N 0.419 120.186 119.950 -0.306 0.000 2.126 29 F HA -0.228 4.299 4.527 0.000 0.000 0.299 29 F C 1.468 176.878 175.800 -0.650 0.000 1.096 29 F CA 1.659 59.355 58.000 -0.507 0.000 1.255 29 F CB -0.234 38.339 39.000 -0.712 0.000 0.997 29 F HN -0.025 nan 8.300 nan 0.000 0.479 30 F N 0.051 119.829 119.950 -0.286 0.000 2.270 30 F HA 0.118 4.645 4.527 0.000 0.000 0.295 30 F C 2.509 178.174 175.800 -0.224 0.000 1.087 30 F CA 0.834 58.578 58.000 -0.428 0.000 1.365 30 F CB -1.404 37.013 39.000 -0.972 0.000 1.056 30 F HN 0.029 nan 8.300 nan 0.000 0.506 31 A N 0.117 122.945 122.820 0.012 0.000 1.908 31 A HA -0.209 4.111 4.320 0.000 0.000 0.218 31 A C 1.911 179.472 177.584 -0.039 0.000 1.181 31 A CA 2.197 54.258 52.037 0.040 0.000 0.627 31 A CB -0.816 18.211 19.000 0.046 0.000 0.818 31 A HN 0.255 nan 8.150 nan 0.000 0.445 32 D N -0.756 119.563 120.400 -0.135 0.000 2.219 32 D HA -0.058 4.582 4.640 0.000 0.000 0.205 32 D C 1.757 177.947 176.300 -0.184 0.000 0.970 32 D CA 0.906 54.805 54.000 -0.167 0.000 0.851 32 D CB -0.202 40.455 40.800 -0.238 0.000 0.943 32 D HN 0.443 nan 8.370 nan 0.000 0.488 33 R N -0.520 119.838 120.500 -0.237 0.000 2.388 33 R HA 0.250 4.590 4.340 0.000 0.000 0.247 33 R C 1.013 177.295 176.300 -0.030 0.000 0.931 33 R CA 0.320 56.315 56.100 -0.176 0.000 1.082 33 R CB 0.504 30.621 30.300 -0.306 0.000 1.135 33 R HN 0.053 nan 8.270 nan 0.000 0.525 34 G N 1.009 109.810 108.800 0.001 0.000 2.225 34 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 34 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 34 G C 0.058 175.021 174.900 0.105 0.000 1.024 34 G CA 0.226 45.359 45.100 0.054 0.000 0.784 34 G HN 0.168 nan 8.290 nan 0.000 0.507 35 V N 1.046 121.058 119.914 0.162 0.000 2.406 35 V HA 0.529 4.649 4.120 0.000 0.000 0.272 35 V C 0.713 176.997 176.094 0.318 0.000 1.043 35 V CA -0.814 61.629 62.300 0.238 0.000 0.915 35 V CB 1.516 33.529 31.823 0.317 0.000 0.988 35 V HN 0.456 nan 8.190 nan 0.000 0.466 36 L N 4.945 126.296 121.223 0.213 0.000 2.367 36 L HA 0.347 4.687 4.340 0.000 0.000 0.275 36 L C 0.371 177.228 176.870 -0.022 0.000 1.129 36 L CA 0.426 55.343 54.840 0.127 0.000 0.839 36 L CB 0.699 42.791 42.059 0.055 0.000 1.133 36 L HN 0.809 nan 8.230 nan 0.000 0.453 37 E N 3.509 123.604 120.200 -0.175 0.000 2.338 37 E HA 0.442 4.792 4.350 0.000 0.000 0.272 37 E C -1.400 174.983 176.600 -0.360 0.000 1.029 37 E CA -0.422 55.572 56.400 -0.676 0.000 0.872 37 E CB 1.056 30.400 29.700 -0.594 0.000 1.015 37 E HN 0.580 nan 8.360 nan 0.000 0.417 38 V N 4.016 123.702 119.914 -0.381 0.000 2.962 38 V HA 0.307 4.427 4.120 0.000 0.000 0.313 38 V C -1.137 174.843 176.094 -0.190 0.000 1.099 38 V CA -0.689 61.489 62.300 -0.204 0.000 0.971 38 V CB 2.331 34.075 31.823 -0.132 0.000 1.028 38 V HN 0.775 nan 8.190 nan 0.000 0.430 39 E N 2.107 122.228 120.200 -0.130 0.000 2.185 39 E HA 0.530 4.880 4.350 0.000 0.000 0.261 39 E C -0.720 175.818 176.600 -0.103 0.000 0.879 39 E CA -0.478 55.854 56.400 -0.114 0.000 0.756 39 E CB 1.951 31.593 29.700 -0.097 0.000 1.152 39 E HN 0.824 nan 8.360 nan 0.000 0.416 40 T N -0.490 113.997 114.554 -0.112 0.000 2.948 40 T HA 0.578 4.928 4.350 0.000 0.000 0.285 40 T C -2.248 172.318 174.700 -0.225 0.000 1.019 40 T CA -2.042 59.958 62.100 -0.168 0.000 1.013 40 T CB 1.121 69.905 68.868 -0.139 0.000 1.117 40 T HN 0.143 nan 8.240 nan 0.000 0.533 41 P HA 0.222 nan 4.420 nan 0.000 0.269 41 P C 0.107 177.280 177.300 -0.211 0.000 1.209 41 P CA -0.435 62.482 63.100 -0.304 0.000 0.776 41 P CB 0.534 32.011 31.700 -0.371 0.000 0.876 42 C N 1.140 120.374 119.300 -0.110 0.000 2.634 42 C HA 0.242 4.702 4.460 0.000 0.000 0.268 42 C C 1.157 176.086 174.990 -0.101 0.000 1.322 42 C CA 0.185 59.180 59.018 -0.038 0.000 1.737 42 C CB -0.800 26.931 27.740 -0.014 0.000 1.976 42 C HN 0.502 nan 8.230 nan 0.000 0.547 43 M N 0.223 119.760 119.600 -0.105 0.000 2.393 43 M HA 0.420 4.900 4.480 0.000 0.000 0.316 43 M C -0.462 175.835 176.300 -0.006 0.000 1.087 43 M CA 0.334 55.592 55.300 -0.069 0.000 0.937 43 M CB 1.984 34.522 32.600 -0.104 0.000 1.668 43 M HN 0.053 nan 8.290 nan 0.000 0.438 44 S N 0.453 116.203 115.700 0.084 0.000 2.588 44 S HA 0.357 4.827 4.470 0.000 0.000 0.275 44 S C 0.159 174.868 174.600 0.181 0.000 1.130 44 S CA -0.608 57.679 58.200 0.145 0.000 0.855 44 S CB 1.959 65.297 63.200 0.229 0.000 1.116 44 S HN 0.820 nan 8.310 nan 0.000 0.472 45 Q N 0.698 120.585 119.800 0.144 0.000 2.378 45 Q HA 0.204 4.544 4.340 0.000 0.000 0.205 45 Q C 0.693 176.842 176.000 0.249 0.000 0.954 45 Q CA 0.785 56.686 55.803 0.164 0.000 0.901 45 Q CB 0.106 28.896 28.738 0.086 0.000 0.981 45 Q HN 0.634 nan 8.270 nan 0.000 0.483 46 A N 0.174 123.092 122.820 0.164 0.000 2.384 46 A HA 0.648 4.968 4.320 0.000 0.000 0.312 46 A C -0.413 177.080 177.584 -0.152 0.000 1.113 46 A CA -0.374 51.672 52.037 0.015 0.000 0.779 46 A CB 2.049 21.037 19.000 -0.019 0.000 1.307 46 A HN 0.006 nan 8.150 nan 0.000 0.436 47 T N -1.311 112.948 114.554 -0.491 0.000 2.604 47 T HA 0.673 5.023 4.350 0.000 0.000 0.267 47 T C -0.498 173.891 174.700 -0.519 0.000 0.923 47 T CA 0.367 62.073 62.100 -0.656 0.000 1.077 47 T CB 0.865 68.894 68.868 -1.399 0.000 1.392 47 T HN 1.662 nan 8.240 nan 0.000 0.531 48 V N 0.388 119.983 119.914 -0.531 0.000 2.975 48 V HA 0.706 4.826 4.120 0.000 0.000 0.318 48 V C 1.172 177.107 176.094 -0.265 0.000 1.077 48 V CA 0.172 62.262 62.300 -0.351 0.000 1.000 48 V CB 0.991 32.656 31.823 -0.262 0.000 1.066 48 V HN 1.074 nan 8.190 nan 0.000 0.452 49 T N -2.550 111.918 114.554 -0.143 0.000 3.022 49 T HA 0.126 4.476 4.350 0.000 0.000 0.250 49 T C 0.211 174.936 174.700 0.042 0.000 1.060 49 T CA 0.078 62.169 62.100 -0.014 0.000 1.013 49 T CB -0.557 68.317 68.868 0.011 0.000 0.982 49 T HN 0.720 nan 8.240 nan 0.000 0.508 50 D N 2.220 122.651 120.400 0.051 0.000 2.819 50 D HA 0.028 4.668 4.640 0.000 0.000 0.236 50 D C 1.380 177.671 176.300 -0.014 0.000 1.181 50 D CA 0.099 54.127 54.000 0.047 0.000 0.855 50 D CB 0.136 40.974 40.800 0.064 0.000 1.146 50 D HN 0.346 nan 8.370 nan 0.000 0.540 51 I N 1.665 122.177 120.570 -0.097 0.000 2.113 51 I HA -0.363 3.807 4.170 0.000 0.000 0.242 51 I C 1.464 177.437 176.117 -0.240 0.000 1.057 51 I CA 1.586 62.747 61.300 -0.232 0.000 1.314 51 I CB -0.426 37.307 38.000 -0.445 0.000 1.022 51 I HN 0.517 nan 8.210 nan 0.000 0.408 52 H N -0.502 118.601 119.070 0.055 0.000 2.533 52 H HA 0.277 4.833 4.556 0.000 0.000 0.271 52 H C -0.272 175.086 175.328 0.049 0.000 1.000 52 H CA -0.498 55.582 56.048 0.052 0.000 1.149 52 H CB 0.183 29.980 29.762 0.058 0.000 1.375 52 H HN 0.093 nan 8.280 nan 0.000 0.582 53 L N 1.044 122.333 121.223 0.109 0.000 2.322 53 L HA 0.317 4.657 4.340 0.000 0.000 0.279 53 L C -0.525 176.379 176.870 0.057 0.000 1.036 53 L CA -0.742 54.149 54.840 0.085 0.000 0.807 53 L CB 1.981 44.076 42.059 0.060 0.000 1.226 53 L HN -0.009 nan 8.230 nan 0.000 0.433 54 V N 5.981 125.924 119.914 0.048 0.000 2.447 54 V HA 0.700 4.820 4.120 0.000 0.000 0.292 54 V C -2.570 173.525 176.094 0.000 0.000 1.021 54 V CA -1.560 60.759 62.300 0.031 0.000 0.850 54 V CB 2.033 33.869 31.823 0.022 0.000 1.005 54 V HN 0.706 nan 8.190 nan 0.000 0.426 55 P HA 0.403 nan 4.420 nan 0.000 0.281 55 P C -0.764 176.635 177.300 0.165 0.000 1.264 55 P CA -0.462 62.713 63.100 0.126 0.000 0.824 55 P CB 1.213 32.970 31.700 0.095 0.000 1.092 56 F N 0.117 120.203 119.950 0.227 0.000 2.389 56 F HA 0.313 4.840 4.527 0.000 0.000 0.337 56 F C 1.402 177.280 175.800 0.130 0.000 1.112 56 F CA 0.387 58.477 58.000 0.151 0.000 1.192 56 F CB 0.740 39.786 39.000 0.077 0.000 1.185 56 F HN 0.295 nan 8.300 nan 0.000 0.552 57 E N 0.637 120.926 120.200 0.149 0.000 2.256 57 E HA 0.522 4.872 4.350 0.000 0.000 0.267 57 E C -1.105 175.412 176.600 -0.139 0.000 0.892 57 E CA -0.523 55.757 56.400 -0.201 0.000 0.775 57 E CB 2.105 31.538 29.700 -0.446 0.000 1.207 57 E HN 0.632 nan 8.360 nan 0.000 0.420 58 T N 1.666 116.087 114.554 -0.221 0.000 2.816 58 T HA 0.490 4.840 4.350 0.000 0.000 0.299 58 T C -1.691 172.916 174.700 -0.155 0.000 1.230 58 T CA -0.673 61.345 62.100 -0.137 0.000 1.007 58 T CB 1.313 70.121 68.868 -0.101 0.000 1.289 58 T HN 0.414 nan 8.240 nan 0.000 0.508 59 R N 1.798 122.242 120.500 -0.093 0.000 2.476 59 R HA 0.569 4.909 4.340 0.000 0.000 0.305 59 R C -1.609 174.683 176.300 -0.013 0.000 0.965 59 R CA -0.706 55.355 56.100 -0.066 0.000 0.867 59 R CB 0.892 31.142 30.300 -0.082 0.000 1.176 59 R HN 0.568 nan 8.270 nan 0.000 0.447 60 F N 6.114 126.001 119.950 -0.106 0.000 2.410 60 F HA 0.444 4.971 4.527 0.000 0.000 0.349 60 F C -0.790 174.960 175.800 -0.083 0.000 1.117 60 F CA -0.560 57.385 58.000 -0.091 0.000 1.104 60 F CB 1.265 40.219 39.000 -0.077 0.000 1.122 60 F HN 0.227 nan 8.300 nan 0.000 0.483 61 V N 5.638 124.983 119.914 -0.950 0.000 2.555 61 V HA 0.889 5.009 4.120 0.000 0.000 0.302 61 V C 0.248 175.663 176.094 -1.133 0.000 1.038 61 V CA -0.117 61.705 62.300 -0.796 0.000 0.887 61 V CB 0.925 32.465 31.823 -0.472 0.000 0.991 61 V HN 1.059 nan 8.190 nan 0.000 0.434 62 G N 4.707 113.075 108.800 -0.720 0.000 2.684 62 G HA2 0.498 4.458 3.960 0.000 0.000 0.255 62 G HA3 0.498 4.458 3.960 0.000 0.000 0.255 62 G C -2.629 172.116 174.900 -0.257 0.000 1.219 62 G CA -1.156 43.699 45.100 -0.408 0.000 0.901 62 G HN 0.765 nan 8.290 nan 0.000 0.548 63 P HA 0.218 nan 4.420 nan 0.000 0.268 63 P C 0.876 178.145 177.300 -0.052 0.000 1.208 63 P CA 1.340 64.395 63.100 -0.076 0.000 0.777 63 P CB 0.749 32.436 31.700 -0.022 0.000 0.875 64 G N 1.427 110.209 108.800 -0.031 0.000 2.153 64 G HA2 -0.346 3.614 3.960 0.000 0.000 0.252 64 G HA3 -0.346 3.614 3.960 0.000 0.000 0.252 64 G C 0.449 175.395 174.900 0.076 0.000 0.994 64 G CA 0.740 45.849 45.100 0.015 0.000 0.698 64 G HN 0.874 nan 8.290 nan 0.000 0.521 65 H N -1.751 117.268 119.070 -0.084 0.000 2.899 65 H HA -0.250 4.306 4.556 0.000 0.000 0.282 65 H C 2.081 177.360 175.328 -0.080 0.000 1.198 65 H CA 1.259 57.253 56.048 -0.090 0.000 1.140 65 H CB -1.175 28.546 29.762 -0.067 0.000 1.317 65 H HN 0.562 nan 8.280 nan 0.000 0.375 66 S N -0.135 115.579 115.700 0.024 0.000 2.534 66 S HA -0.182 4.288 4.470 0.000 0.000 0.217 66 S C 1.055 175.660 174.600 0.009 0.000 1.097 66 S CA 1.719 59.926 58.200 0.011 0.000 1.288 66 S CB -0.015 63.179 63.200 -0.009 0.000 1.109 66 S HN 0.666 nan 8.310 nan 0.000 0.398 67 Q N 0.313 120.099 119.800 -0.023 0.000 2.456 67 Q HA 0.645 4.986 4.340 0.000 0.000 0.284 67 Q C -0.268 175.700 176.000 -0.053 0.000 1.061 67 Q CA -0.771 55.022 55.803 -0.016 0.000 0.799 67 Q CB 1.166 29.909 28.738 0.008 0.000 1.445 67 Q HN 0.378 nan 8.270 nan 0.000 0.411 68 G N 0.574 109.351 108.800 -0.037 0.000 2.525 68 G HA2 0.640 4.600 3.960 0.000 0.000 0.287 68 G HA3 0.640 4.600 3.960 0.000 0.000 0.287 68 G C -0.664 174.267 174.900 0.052 0.000 1.350 68 G CA -0.693 44.383 45.100 -0.041 0.000 1.039 68 G HN 0.651 nan 8.290 nan 0.000 0.513 69 M N 0.439 120.091 119.600 0.088 0.000 2.362 69 M HA 0.141 4.621 4.480 0.000 0.000 0.242 69 M C -1.661 174.678 176.300 0.065 0.000 0.995 69 M CA -0.692 54.679 55.300 0.119 0.000 0.904 69 M CB 1.107 33.849 32.600 0.236 0.000 2.202 69 M HN 0.460 nan 8.290 nan 0.000 0.464 70 N N 4.863 123.550 118.700 -0.021 0.000 2.492 70 N HA 0.496 5.236 4.740 0.000 0.000 0.260 70 N C -1.149 174.252 175.510 -0.182 0.000 1.215 70 N CA 0.357 53.313 53.050 -0.157 0.000 0.923 70 N CB 0.965 39.300 38.487 -0.253 0.000 1.092 70 N HN 0.600 nan 8.380 nan 0.000 0.448 71 L N 1.035 122.088 121.223 -0.283 0.000 2.371 71 L HA 0.564 4.904 4.340 0.000 0.000 0.262 71 L C -1.035 175.632 176.870 -0.339 0.000 1.006 71 L CA -0.948 53.781 54.840 -0.185 0.000 0.818 71 L CB 1.605 43.621 42.059 -0.073 0.000 1.354 71 L HN 0.432 nan 8.230 nan 0.000 0.415 72 W N 1.465 122.749 121.300 -0.027 0.000 2.761 72 W HA 0.640 5.300 4.660 0.000 0.000 0.340 72 W C -0.706 175.783 176.519 -0.051 0.000 1.072 72 W CA -0.444 56.886 57.345 -0.026 0.000 1.215 72 W CB 1.104 30.534 29.460 -0.051 0.000 1.420 72 W HN 0.097 nan 8.180 nan 0.000 0.519 73 L N 3.904 125.236 121.223 0.182 0.000 2.395 73 L HA 0.308 4.648 4.340 0.000 0.000 0.269 73 L C 0.587 177.550 176.870 0.155 0.000 1.133 73 L CA -0.817 54.014 54.840 -0.015 0.000 0.812 73 L CB 0.335 42.205 42.059 -0.315 0.000 1.125 73 L HN 0.219 nan 8.230 nan 0.000 0.452 74 M N 1.660 121.347 119.600 0.146 0.000 2.219 74 M HA 0.042 4.522 4.480 0.000 0.000 0.353 74 M C 1.244 177.669 176.300 0.209 0.000 1.304 74 M CA 0.155 55.543 55.300 0.147 0.000 1.115 74 M CB 0.769 33.435 32.600 0.111 0.000 1.664 74 M HN 0.722 nan 8.290 nan 0.000 0.459 75 T N -1.441 113.178 114.554 0.109 0.000 3.081 75 T HA 0.106 4.456 4.350 0.000 0.000 0.255 75 T C 0.719 175.464 174.700 0.075 0.000 1.113 75 T CA 0.394 62.576 62.100 0.137 0.000 1.082 75 T CB 0.142 69.062 68.868 0.087 0.000 0.939 75 T HN 0.668 nan 8.240 nan 0.000 0.506 76 S N 0.826 116.530 115.700 0.007 0.000 2.597 76 S HA 0.428 4.898 4.470 0.000 0.000 0.274 76 S C -2.826 171.774 174.600 -0.001 0.000 1.132 76 S CA -0.942 57.254 58.200 -0.008 0.000 0.835 76 S CB 1.784 64.988 63.200 0.007 0.000 1.092 76 S HN -0.058 nan 8.310 nan 0.000 0.457 77 P HA 0.141 nan 4.420 nan 0.000 0.255 77 P C 1.061 178.444 177.300 0.137 0.000 1.248 77 P CA 0.180 63.330 63.100 0.085 0.000 0.807 77 P CB 0.090 31.824 31.700 0.057 0.000 1.150 78 E N 0.805 121.085 120.200 0.133 0.000 2.095 78 E HA -0.249 4.101 4.350 0.000 0.000 0.212 78 E C 1.657 178.393 176.600 0.226 0.000 1.044 78 E CA 1.657 58.181 56.400 0.206 0.000 0.857 78 E CB -0.734 29.120 29.700 0.257 0.000 0.764 78 E HN 0.328 nan 8.360 nan 0.000 0.462 79 Y N -1.089 119.198 120.300 -0.021 0.000 2.128 79 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 79 Y C 2.582 178.358 175.900 -0.206 0.000 1.154 79 Y CA 1.132 59.150 58.100 -0.137 0.000 1.149 79 Y CB -0.316 38.012 38.460 -0.220 0.000 0.976 79 Y HN 0.320 nan 8.280 nan 0.000 0.505 80 H N -0.961 118.173 119.070 0.107 0.000 2.389 80 H HA -0.130 4.426 4.556 0.000 0.000 0.299 80 H C 2.223 177.527 175.328 -0.040 0.000 1.081 80 H CA 1.470 57.531 56.048 0.020 0.000 1.345 80 H CB -0.177 29.590 29.762 0.007 0.000 1.393 80 H HN 0.299 nan 8.280 nan 0.000 0.520 81 M N 0.130 119.757 119.600 0.045 0.000 2.229 81 M HA -0.147 4.333 4.480 0.000 0.000 0.264 81 M C 1.824 177.969 176.300 -0.258 0.000 1.063 81 M CA 1.429 56.667 55.300 -0.102 0.000 1.114 81 M CB -0.048 32.489 32.600 -0.104 0.000 1.387 81 M HN 0.180 nan 8.290 nan 0.000 0.420 82 K N -0.108 120.132 120.400 -0.266 0.000 2.155 82 K HA -0.069 4.251 4.320 0.000 0.000 0.203 82 K C 2.011 178.518 176.600 -0.155 0.000 1.052 82 K CA 0.949 57.077 56.287 -0.265 0.000 0.948 82 K CB 0.043 32.419 32.500 -0.207 0.000 0.728 82 K HN 0.259 nan 8.250 nan 0.000 0.448 83 R N 0.562 120.997 120.500 -0.109 0.000 2.096 83 R HA -0.054 4.286 4.340 0.000 0.000 0.235 83 R C 2.191 178.456 176.300 -0.059 0.000 1.127 83 R CA 1.014 57.068 56.100 -0.077 0.000 0.968 83 R CB -0.214 30.051 30.300 -0.059 0.000 0.861 83 R HN 0.143 nan 8.270 nan 0.000 0.440 84 L N 0.100 121.289 121.223 -0.056 0.000 2.056 84 L HA -0.171 4.169 4.340 0.000 0.000 0.207 84 L C 2.053 178.889 176.870 -0.056 0.000 1.078 84 L CA 0.624 55.437 54.840 -0.044 0.000 0.749 84 L CB -0.354 41.684 42.059 -0.035 0.000 0.901 84 L HN 0.182 nan 8.230 nan 0.000 0.433 85 L N -0.476 120.691 121.223 -0.093 0.000 2.079 85 L HA -0.176 4.164 4.340 0.000 0.000 0.210 85 L C 2.517 179.353 176.870 -0.057 0.000 1.081 85 L CA 1.551 56.343 54.840 -0.080 0.000 0.752 85 L CB -1.090 40.896 42.059 -0.122 0.000 0.896 85 L HN 0.087 nan 8.230 nan 0.000 0.433 86 V N -0.238 119.639 119.914 -0.062 0.000 2.515 86 V HA -0.177 3.943 4.120 0.000 0.000 0.250 86 V C 2.733 178.809 176.094 -0.029 0.000 1.058 86 V CA 1.207 63.481 62.300 -0.044 0.000 1.064 86 V CB -0.928 30.865 31.823 -0.050 0.000 0.675 86 V HN 0.451 nan 8.190 nan 0.000 0.461 87 A N -0.184 122.618 122.820 -0.029 0.000 1.972 87 A HA 0.181 4.501 4.320 0.000 0.000 0.219 87 A C 1.988 179.566 177.584 -0.010 0.000 1.169 87 A CA 1.746 53.773 52.037 -0.018 0.000 0.635 87 A CB -0.539 18.451 19.000 -0.017 0.000 0.810 87 A HN 1.307 nan 8.150 nan 0.000 0.446 88 G N -2.529 106.265 108.800 -0.011 0.000 2.157 88 G HA2 -0.181 3.779 3.960 0.000 0.000 0.118 88 G HA3 -0.181 3.779 3.960 0.000 0.000 0.118 88 G C 0.813 175.715 174.900 0.004 0.000 1.032 88 G CA 0.465 45.566 45.100 0.000 0.000 0.697 88 G HN 1.417 nan 8.290 nan 0.000 0.495 89 C N 0.131 119.430 119.300 -0.002 0.000 2.522 89 C HA 0.562 5.022 4.460 0.000 0.000 0.271 89 C C 2.171 177.171 174.990 0.017 0.000 1.425 89 C CA 0.596 59.616 59.018 0.004 0.000 1.751 89 C CB -1.332 26.405 27.740 -0.004 0.000 1.775 89 C HN 2.406 nan 8.230 nan 0.000 0.557 90 G N 1.421 110.231 108.800 0.015 0.000 2.698 90 G HA2 -0.083 3.877 3.960 0.000 0.000 0.233 90 G HA3 -0.083 3.877 3.960 0.000 0.000 0.233 90 G C -2.609 172.315 174.900 0.041 0.000 1.352 90 G CA -0.239 44.876 45.100 0.026 0.000 0.879 90 G HN 0.534 nan 8.290 nan 0.000 0.567 91 P HA 0.435 nan 4.420 nan 0.000 0.268 91 P C 0.070 177.449 177.300 0.132 0.000 1.204 91 P CA 0.866 64.022 63.100 0.093 0.000 0.768 91 P CB 1.066 32.810 31.700 0.074 0.000 0.842 92 V N 1.074 121.097 119.914 0.182 0.000 3.087 92 V HA 0.827 4.947 4.120 0.000 0.000 0.306 92 V C -0.793 175.439 176.094 0.230 0.000 1.187 92 V CA -1.103 61.294 62.300 0.162 0.000 0.999 92 V CB 1.904 33.772 31.823 0.075 0.000 1.049 92 V HN 0.557 nan 8.190 nan 0.000 0.431 93 F N 0.265 120.156 119.950 -0.099 0.000 2.675 93 F HA 0.942 5.469 4.527 0.000 0.000 0.324 93 F C -0.754 174.972 175.800 -0.123 0.000 1.106 93 F CA -0.857 57.023 58.000 -0.201 0.000 0.970 93 F CB 2.061 40.539 39.000 -0.869 0.000 1.385 93 F HN 0.916 nan 8.300 nan 0.000 0.489 94 Q N 1.607 121.297 119.800 -0.182 0.000 2.403 94 Q HA 0.502 4.842 4.340 0.000 0.000 0.267 94 Q C -2.438 173.546 176.000 -0.028 0.000 0.991 94 Q CA -0.676 54.970 55.803 -0.261 0.000 0.906 94 Q CB 2.403 31.059 28.738 -0.136 0.000 1.422 94 Q HN 0.983 nan 8.270 nan 0.000 0.400 95 L N 4.460 125.653 121.223 -0.049 0.000 2.335 95 L HA 0.531 4.871 4.340 0.000 0.000 0.268 95 L C -0.344 176.505 176.870 -0.036 0.000 1.037 95 L CA -0.674 54.184 54.840 0.030 0.000 0.895 95 L CB 0.559 42.674 42.059 0.093 0.000 1.266 95 L HN 0.780 nan 8.230 nan 0.000 0.439 96 C N 0.598 119.860 119.300 -0.063 0.000 2.668 96 C HA 0.825 5.285 4.460 0.000 0.000 0.355 96 C C -0.000 174.880 174.990 -0.183 0.000 1.277 96 C CA -1.259 57.699 59.018 -0.100 0.000 1.787 96 C CB 1.785 29.471 27.740 -0.090 0.000 2.233 96 C HN 0.738 nan 8.230 nan 0.000 0.495 97 R N 1.120 121.493 120.500 -0.211 0.000 2.229 97 R HA 0.645 4.985 4.340 0.000 0.000 0.328 97 R C -0.435 175.474 176.300 -0.651 0.000 1.009 97 R CA 0.287 56.132 56.100 -0.425 0.000 0.864 97 R CB 0.725 30.835 30.300 -0.317 0.000 1.085 97 R HN 0.966 nan 8.270 nan 0.000 0.453 98 S N 3.660 118.768 115.700 -0.986 0.000 2.638 98 S HA 0.664 5.134 4.470 0.000 0.000 0.298 98 S C -1.199 172.766 174.600 -1.059 0.000 1.111 98 S CA -0.436 57.241 58.200 -0.872 0.000 1.027 98 S CB 0.792 63.394 63.200 -0.997 0.000 1.064 98 S HN 0.416 nan 8.310 nan 0.000 0.525 99 F N 1.090 121.007 119.950 -0.056 0.000 2.547 99 F HA 0.589 5.116 4.527 0.000 0.000 0.316 99 F C 0.254 176.312 175.800 0.430 0.000 1.121 99 F CA -0.823 57.284 58.000 0.178 0.000 0.911 99 F CB 1.504 40.534 39.000 0.050 0.000 1.179 99 F HN 0.226 nan 8.300 nan 0.000 0.443 100 R N 1.652 122.595 120.500 0.739 0.000 2.515 100 R HA 0.318 4.658 4.340 0.000 0.000 0.291 100 R C -0.959 175.571 176.300 0.382 0.000 1.046 100 R CA -1.014 55.391 56.100 0.508 0.000 0.914 100 R CB 2.121 32.661 30.300 0.401 0.000 1.191 100 R HN 0.497 nan 8.270 nan 0.000 0.435 101 N N 1.534 120.168 118.700 -0.110 0.000 2.424 101 N HA 0.005 4.745 4.740 0.000 0.000 0.257 101 N C -0.178 175.270 175.510 -0.103 0.000 1.250 101 N CA 0.369 53.144 53.050 -0.459 0.000 0.946 101 N CB 0.612 38.635 38.487 -0.773 0.000 1.175 101 N HN 0.664 nan 8.380 nan 0.000 0.477 102 E N -0.748 119.406 120.200 -0.077 0.000 2.539 102 E HA -0.252 4.098 4.350 0.000 0.000 0.253 102 E C -0.971 175.634 176.600 0.008 0.000 1.145 102 E CA 0.713 57.104 56.400 -0.015 0.000 0.738 102 E CB -1.119 28.569 29.700 -0.019 0.000 1.308 102 E HN 0.558 nan 8.360 nan 0.000 0.409 103 E N 0.271 120.502 120.200 0.052 0.000 2.402 103 E HA 0.451 4.801 4.350 0.000 0.000 0.244 103 E C -0.592 176.060 176.600 0.085 0.000 0.945 103 E CA -0.170 56.251 56.400 0.035 0.000 0.774 103 E CB 1.336 31.090 29.700 0.090 0.000 1.296 103 E HN 0.137 nan 8.360 nan 0.000 0.414 104 M N 2.401 122.021 119.600 0.033 0.000 2.183 104 M HA 0.613 5.093 4.480 0.000 0.000 0.277 104 M C -1.256 175.062 176.300 0.031 0.000 0.995 104 M CA -0.249 55.092 55.300 0.069 0.000 0.969 104 M CB 1.496 34.140 32.600 0.073 0.000 1.659 104 M HN 0.582 nan 8.290 nan 0.000 0.462 105 G N 2.958 111.801 108.800 0.070 0.000 2.634 105 G HA2 0.248 4.208 3.960 0.000 0.000 0.309 105 G HA3 0.248 4.208 3.960 0.000 0.000 0.309 105 G C -0.396 174.499 174.900 -0.009 0.000 1.299 105 G CA -0.421 44.700 45.100 0.035 0.000 0.798 105 G HN 0.850 nan 8.290 nan 0.000 0.490 106 R N -1.331 119.090 120.500 -0.131 0.000 2.120 106 R HA -0.031 4.309 4.340 0.000 0.000 0.234 106 R C 0.904 176.925 176.300 -0.465 0.000 1.123 106 R CA 1.908 57.779 56.100 -0.382 0.000 0.975 106 R CB -0.263 29.642 30.300 -0.659 0.000 0.866 106 R HN 0.502 nan 8.270 nan 0.000 0.446 107 Y N -1.360 118.989 120.300 0.082 0.000 2.531 107 Y HA 0.321 4.871 4.550 0.000 0.000 0.249 107 Y C -0.462 175.299 175.900 -0.232 0.000 1.168 107 Y CA -0.552 57.512 58.100 -0.061 0.000 1.226 107 Y CB 0.471 38.861 38.460 -0.117 0.000 1.177 107 Y HN 0.065 nan 8.280 nan 0.000 0.527 108 H N -0.566 118.519 119.070 0.024 0.000 2.690 108 H HA 0.550 5.106 4.556 0.000 0.000 0.368 108 H C -0.908 174.417 175.328 -0.005 0.000 1.150 108 H CA -1.347 54.681 56.048 -0.034 0.000 1.174 108 H CB 1.652 31.397 29.762 -0.028 0.000 1.684 108 H HN -0.091 nan 8.280 nan 0.000 0.538 109 N N 0.956 119.730 118.700 0.123 0.000 2.264 109 N HA 0.283 5.023 4.740 0.000 0.000 0.288 109 N C -2.281 173.368 175.510 0.233 0.000 1.094 109 N CA -1.951 51.192 53.050 0.155 0.000 0.817 109 N CB 2.300 40.868 38.487 0.135 0.000 1.604 109 N HN 0.192 nan 8.380 nan 0.000 0.473 110 P HA -0.129 nan 4.420 nan 0.000 0.217 110 P C -0.946 176.579 177.300 0.375 0.000 1.148 110 P CA 1.381 64.715 63.100 0.390 0.000 0.828 110 P CB 0.081 32.015 31.700 0.390 0.000 0.783 111 E N -0.456 119.870 120.200 0.210 0.000 2.246 111 E HA 0.505 4.855 4.350 0.000 0.000 0.266 111 E C -0.841 175.796 176.600 0.062 0.000 0.880 111 E CA -1.040 55.321 56.400 -0.065 0.000 0.762 111 E CB 1.269 30.806 29.700 -0.272 0.000 1.180 111 E HN 0.006 nan 8.360 nan 0.000 0.416 112 F N -0.958 118.853 119.950 -0.231 0.000 2.675 112 F HA 0.659 5.186 4.527 0.000 0.000 0.324 112 F C -0.718 174.988 175.800 -0.157 0.000 1.106 112 F CA -1.479 56.439 58.000 -0.138 0.000 0.970 112 F CB 1.080 40.037 39.000 -0.072 0.000 1.385 112 F HN 0.168 nan 8.300 nan 0.000 0.489 113 T N 2.656 117.182 114.554 -0.046 0.000 2.771 113 T HA 0.508 4.858 4.350 0.000 0.000 0.291 113 T C -0.630 174.050 174.700 -0.034 0.000 0.954 113 T CA -0.107 61.928 62.100 -0.108 0.000 1.045 113 T CB 0.763 69.624 68.868 -0.011 0.000 0.917 113 T HN 0.640 nan 8.240 nan 0.000 0.484 114 M N 4.287 123.808 119.600 -0.132 0.000 2.364 114 M HA 0.532 5.012 4.480 0.000 0.000 0.334 114 M C -1.398 174.931 176.300 0.048 0.000 1.107 114 M CA -0.985 54.304 55.300 -0.017 0.000 0.988 114 M CB 1.257 33.794 32.600 -0.104 0.000 1.673 114 M HN 0.496 nan 8.290 nan 0.000 0.441 115 L N 4.295 125.593 121.223 0.125 0.000 2.298 115 L HA 0.588 4.928 4.340 0.000 0.000 0.284 115 L C -1.344 175.676 176.870 0.250 0.000 1.013 115 L CA -0.071 54.895 54.840 0.211 0.000 0.824 115 L CB 0.949 43.162 42.059 0.257 0.000 1.221 115 L HN 0.826 nan 8.230 nan 0.000 0.418 116 E N 5.408 125.755 120.200 0.245 0.000 2.278 116 E HA 0.370 4.720 4.350 0.000 0.000 0.272 116 E C -1.911 174.829 176.600 0.233 0.000 0.890 116 E CA -0.683 55.804 56.400 0.144 0.000 0.770 116 E CB 1.611 31.348 29.700 0.061 0.000 1.212 116 E HN 0.602 nan 8.360 nan 0.000 0.415 117 W N 3.397 124.550 121.300 -0.245 0.000 2.975 117 W HA 0.691 5.351 4.660 0.000 0.000 0.342 117 W C -1.849 174.384 176.519 -0.478 0.000 1.168 117 W CA -0.806 56.415 57.345 -0.206 0.000 1.141 117 W CB 0.854 30.191 29.460 -0.205 0.000 1.445 117 W HN 0.293 nan 8.180 nan 0.000 0.560 118 Y N 1.329 121.701 120.300 0.120 0.000 2.477 118 Y HA 0.595 5.145 4.550 0.000 0.000 0.347 118 Y C 0.047 175.954 175.900 0.011 0.000 0.981 118 Y CA -1.407 56.684 58.100 -0.015 0.000 1.033 118 Y CB 2.143 40.594 38.460 -0.015 0.000 1.245 118 Y HN 0.230 nan 8.280 nan 0.000 0.455 119 R N 2.973 123.489 120.500 0.026 0.000 2.415 119 R HA 0.354 4.694 4.340 0.000 0.000 0.292 119 R C -3.063 173.184 176.300 -0.089 0.000 1.295 119 R CA -2.306 53.694 56.100 -0.166 0.000 1.137 119 R CB 1.245 31.176 30.300 -0.615 0.000 1.135 119 R HN 0.382 nan 8.270 nan 0.000 0.560 120 P HA -0.039 nan 4.420 nan 0.000 0.265 120 P C -0.371 176.874 177.300 -0.091 0.000 1.187 120 P CA 0.526 63.505 63.100 -0.201 0.000 0.766 120 P CB 0.370 31.883 31.700 -0.311 0.000 0.820 121 H N -1.211 117.998 119.070 0.232 0.000 3.047 121 H HA -0.205 4.351 4.556 0.000 0.000 0.263 121 H C -0.502 175.044 175.328 0.364 0.000 1.168 121 H CA 0.773 56.979 56.048 0.264 0.000 1.152 121 H CB -2.622 27.264 29.762 0.207 0.000 1.278 121 H HN 0.439 nan 8.280 nan 0.000 0.339 122 Y N 2.099 122.505 120.300 0.177 0.000 2.331 122 Y HA 0.318 4.868 4.550 0.000 0.000 0.338 122 Y C 1.053 176.987 175.900 0.056 0.000 0.992 122 Y CA -1.323 56.846 58.100 0.115 0.000 1.121 122 Y CB 0.987 39.516 38.460 0.115 0.000 1.184 122 Y HN 0.171 nan 8.280 nan 0.000 0.469 123 D N 0.698 121.134 120.400 0.060 0.000 2.440 123 D HA 0.023 4.663 4.640 0.000 0.000 0.269 123 D C 1.478 177.711 176.300 -0.111 0.000 1.249 123 D CA -0.438 53.453 54.000 -0.181 0.000 1.055 123 D CB 0.424 41.117 40.800 -0.180 0.000 1.104 123 D HN 0.581 nan 8.370 nan 0.000 0.561 124 M N -0.973 118.468 119.600 -0.264 0.000 2.149 124 M HA -0.192 4.288 4.480 0.000 0.000 0.261 124 M C 1.391 177.400 176.300 -0.484 0.000 1.064 124 M CA 1.471 56.607 55.300 -0.273 0.000 1.102 124 M CB -0.210 32.147 32.600 -0.404 0.000 1.369 124 M HN 0.462 nan 8.290 nan 0.000 0.408 125 Y N -0.788 119.371 120.300 -0.234 0.000 2.263 125 Y HA -0.078 4.472 4.550 0.000 0.000 0.292 125 Y C 2.626 178.369 175.900 -0.262 0.000 1.130 125 Y CA 1.004 58.910 58.100 -0.324 0.000 1.179 125 Y CB -0.517 37.760 38.460 -0.306 0.000 0.998 125 Y HN 0.144 nan 8.280 nan 0.000 0.532 126 R N 0.253 120.726 120.500 -0.046 0.000 2.073 126 R HA -0.177 4.163 4.340 0.000 0.000 0.234 126 R C 2.188 178.539 176.300 0.085 0.000 1.134 126 R CA 1.365 57.406 56.100 -0.099 0.000 0.952 126 R CB -0.829 29.254 30.300 -0.361 0.000 0.850 126 R HN 0.328 nan 8.270 nan 0.000 0.433 127 L N 1.193 122.534 121.223 0.197 0.000 1.970 127 L HA -0.206 4.134 4.340 0.000 0.000 0.212 127 L C 2.328 179.227 176.870 0.050 0.000 1.071 127 L CA 1.845 56.833 54.840 0.247 0.000 0.751 127 L CB -0.559 41.606 42.059 0.177 0.000 0.889 127 L HN 0.182 nan 8.230 nan 0.000 0.432 128 M N -0.916 118.482 119.600 -0.337 0.000 2.143 128 M HA -0.294 4.186 4.480 0.000 0.000 0.258 128 M C 1.992 178.047 176.300 -0.408 0.000 1.071 128 M CA 2.161 57.045 55.300 -0.693 0.000 1.088 128 M CB -0.729 31.093 32.600 -1.296 0.000 1.360 128 M HN 0.399 nan 8.290 nan 0.000 0.404 129 N N 0.087 118.652 118.700 -0.224 0.000 2.142 129 N HA -0.177 4.563 4.740 0.000 0.000 0.186 129 N C 1.585 177.146 175.510 0.086 0.000 1.023 129 N CA 1.313 54.306 53.050 -0.094 0.000 0.852 129 N CB -0.053 38.395 38.487 -0.065 0.000 0.998 129 N HN 0.354 nan 8.380 nan 0.000 0.424 130 E N 0.022 120.353 120.200 0.218 0.000 2.058 130 E HA -0.161 4.189 4.350 0.000 0.000 0.194 130 E C 1.634 178.484 176.600 0.417 0.000 0.997 130 E CA 1.128 57.765 56.400 0.394 0.000 0.801 130 E CB 0.018 30.077 29.700 0.598 0.000 0.746 130 E HN 0.085 nan 8.360 nan 0.000 0.450 131 V N 1.477 121.664 119.914 0.455 0.000 2.407 131 V HA -0.250 3.870 4.120 0.000 0.000 0.248 131 V C 2.167 178.462 176.094 0.335 0.000 1.055 131 V CA 2.088 64.684 62.300 0.493 0.000 1.049 131 V CB -0.650 31.510 31.823 0.562 0.000 0.662 131 V HN 0.406 nan 8.190 nan 0.000 0.455 132 D N 0.208 120.792 120.400 0.306 0.000 2.097 132 D HA -0.190 4.450 4.640 0.000 0.000 0.195 132 D C 1.815 178.183 176.300 0.113 0.000 0.989 132 D CA 1.479 55.628 54.000 0.248 0.000 0.827 132 D CB -0.204 40.672 40.800 0.127 0.000 0.966 132 D HN 0.395 nan 8.370 nan 0.000 0.456 133 D N -0.312 120.157 120.400 0.116 0.000 2.104 133 D HA -0.155 4.485 4.640 0.000 0.000 0.194 133 D C 2.057 178.348 176.300 -0.016 0.000 0.994 133 D CA 0.548 54.615 54.000 0.112 0.000 0.830 133 D CB -0.479 40.469 40.800 0.248 0.000 0.959 133 D HN 0.220 nan 8.370 nan 0.000 0.452 134 L N 0.582 121.648 121.223 -0.261 0.000 2.017 134 L HA -0.111 4.229 4.340 0.000 0.000 0.208 134 L C 2.170 178.848 176.870 -0.321 0.000 1.073 134 L CA 1.384 55.798 54.840 -0.711 0.000 0.745 134 L CB -0.618 40.850 42.059 -0.986 0.000 0.894 134 L HN 0.052 nan 8.230 nan 0.000 0.432 135 L N -1.042 120.089 121.223 -0.154 0.000 1.989 135 L HA -0.300 4.040 4.340 0.000 0.000 0.211 135 L C 2.667 179.468 176.870 -0.115 0.000 1.071 135 L CA 1.806 56.573 54.840 -0.122 0.000 0.749 135 L CB -0.740 41.258 42.059 -0.102 0.000 0.890 135 L HN 0.376 nan 8.230 nan 0.000 0.431 136 Q N -0.591 119.163 119.800 -0.077 0.000 2.077 136 Q HA -0.329 4.011 4.340 0.000 0.000 0.206 136 Q C 2.173 178.144 176.000 -0.049 0.000 0.989 136 Q CA 2.216 57.988 55.803 -0.052 0.000 0.853 136 Q CB -0.176 28.553 28.738 -0.015 0.000 0.907 136 Q HN 0.371 nan 8.270 nan 0.000 0.418 137 Q N 0.285 120.050 119.800 -0.059 0.000 2.002 137 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 137 Q C 1.893 177.853 176.000 -0.066 0.000 0.988 137 Q CA 2.140 57.913 55.803 -0.049 0.000 0.843 137 Q CB -0.375 28.331 28.738 -0.053 0.000 0.908 137 Q HN 0.244 nan 8.270 nan 0.000 0.420 138 V N 0.125 119.975 119.914 -0.107 0.000 2.407 138 V HA -0.128 3.992 4.120 0.000 0.000 0.245 138 V C 2.167 178.233 176.094 -0.046 0.000 1.041 138 V CA 1.544 63.795 62.300 -0.082 0.000 1.040 138 V CB -0.378 31.380 31.823 -0.109 0.000 0.671 138 V HN 0.379 nan 8.190 nan 0.000 0.455 139 L N -0.917 120.275 121.223 -0.052 0.000 2.529 139 L HA 0.166 4.506 4.340 0.000 0.000 0.223 139 L C 0.673 177.537 176.870 -0.008 0.000 1.113 139 L CA 0.265 55.093 54.840 -0.020 0.000 0.861 139 L CB -0.317 41.716 42.059 -0.043 0.000 1.012 139 L HN 0.333 nan 8.230 nan 0.000 0.461 140 D N 0.879 121.266 120.400 -0.022 0.000 2.751 140 D HA -0.180 4.460 4.640 0.000 0.000 0.233 140 D C 0.230 176.529 176.300 -0.002 0.000 1.149 140 D CA 1.035 55.030 54.000 -0.008 0.000 0.682 140 D CB -1.064 39.739 40.800 0.005 0.000 1.068 140 D HN 0.523 nan 8.370 nan 0.000 0.429 141 C N -1.524 117.757 119.300 -0.032 0.000 2.345 141 C HA 0.839 5.299 4.460 0.000 0.000 0.370 141 C C -1.580 173.388 174.990 -0.035 0.000 1.209 141 C CA -1.627 57.369 59.018 -0.037 0.000 2.133 141 C CB 1.394 29.036 27.740 -0.163 0.000 2.293 141 C HN 0.097 nan 8.230 nan 0.000 0.544 142 P HA 0.319 nan 4.420 nan 0.000 0.275 142 P C -0.233 177.065 177.300 -0.004 0.000 1.266 142 P CA 0.230 63.331 63.100 0.002 0.000 0.793 142 P CB 0.357 32.071 31.700 0.024 0.000 1.074 143 A N 0.527 123.357 122.820 0.017 0.000 2.498 143 A HA 0.417 4.737 4.320 0.000 0.000 0.239 143 A C 0.757 178.377 177.584 0.061 0.000 1.068 143 A CA 0.086 52.145 52.037 0.035 0.000 0.766 143 A CB -0.736 18.284 19.000 0.033 0.000 1.003 143 A HN 0.674 nan 8.150 nan 0.000 0.497 144 A N 1.925 124.813 122.820 0.114 0.000 2.366 144 A HA 0.509 4.829 4.320 0.000 0.000 0.249 144 A C 0.513 178.225 177.584 0.213 0.000 1.084 144 A CA 0.141 52.288 52.037 0.184 0.000 0.794 144 A CB -0.013 19.201 19.000 0.356 0.000 1.034 144 A HN 0.977 nan 8.150 nan 0.000 0.491 145 E N 0.163 120.499 120.200 0.226 0.000 2.280 145 E HA 0.610 4.960 4.350 0.000 0.000 0.264 145 E C -0.595 176.197 176.600 0.321 0.000 1.064 145 E CA -0.328 56.202 56.400 0.216 0.000 0.900 145 E CB 1.160 30.967 29.700 0.179 0.000 1.123 145 E HN 0.597 nan 8.360 nan 0.000 0.418 146 S N 1.640 117.519 115.700 0.297 0.000 2.575 146 S HA 0.585 5.055 4.470 0.000 0.000 0.278 146 S C -0.780 174.045 174.600 0.377 0.000 1.139 146 S CA -0.975 57.472 58.200 0.411 0.000 0.954 146 S CB 0.691 64.115 63.200 0.374 0.000 1.054 146 S HN 0.504 nan 8.310 nan 0.000 0.483 147 L N 2.397 123.805 121.223 0.308 0.000 2.370 147 L HA 0.686 5.026 4.340 0.000 0.000 0.266 147 L C 0.450 177.144 176.870 -0.293 0.000 1.002 147 L CA -0.954 53.946 54.840 0.100 0.000 0.818 147 L CB 2.513 44.648 42.059 0.127 0.000 1.325 147 L HN 0.942 nan 8.230 nan 0.000 0.418 148 S N -0.180 115.253 115.700 -0.445 0.000 2.614 148 S HA 0.113 4.583 4.470 0.000 0.000 0.265 148 S C 0.833 175.336 174.600 -0.162 0.000 1.303 148 S CA -0.249 57.560 58.200 -0.651 0.000 1.000 148 S CB 0.794 63.841 63.200 -0.254 0.000 0.935 148 S HN 0.597 nan 8.310 nan 0.000 0.551 149 Y N 1.360 121.522 120.300 -0.229 0.000 2.128 149 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 149 Y C 2.877 178.782 175.900 0.007 0.000 1.154 149 Y CA 2.435 60.420 58.100 -0.192 0.000 1.149 149 Y CB -0.540 37.682 38.460 -0.397 0.000 0.976 149 Y HN 0.940 nan 8.280 nan 0.000 0.505 150 Q N -0.165 119.690 119.800 0.092 0.000 2.135 150 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 150 Q C 2.119 178.154 176.000 0.058 0.000 0.981 150 Q CA 2.058 57.890 55.803 0.048 0.000 0.856 150 Q CB -0.262 28.506 28.738 0.050 0.000 0.902 150 Q HN 0.644 nan 8.270 nan 0.000 0.425 151 Q N -0.060 119.765 119.800 0.041 0.000 2.084 151 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 151 Q C 2.166 178.205 176.000 0.064 0.000 0.978 151 Q CA 1.562 57.391 55.803 0.042 0.000 0.844 151 Q CB -0.203 28.554 28.738 0.032 0.000 0.898 151 Q HN 0.560 nan 8.270 nan 0.000 0.426 152 A N 0.158 123.034 122.820 0.093 0.000 1.877 152 A HA -0.188 4.132 4.320 0.000 0.000 0.216 152 A C 1.823 179.497 177.584 0.151 0.000 1.186 152 A CA 1.195 53.330 52.037 0.162 0.000 0.620 152 A CB -0.888 18.192 19.000 0.133 0.000 0.822 152 A HN 0.350 nan 8.150 nan 0.000 0.443 153 F N -0.755 119.152 119.950 -0.071 0.000 2.095 153 F HA -0.179 4.348 4.527 0.000 0.000 0.298 153 F C 2.147 177.932 175.800 -0.024 0.000 1.104 153 F CA 1.386 59.344 58.000 -0.068 0.000 1.232 153 F CB -0.267 38.643 39.000 -0.151 0.000 0.987 153 F HN 0.142 nan 8.300 nan 0.000 0.475 154 L N 0.336 121.656 121.223 0.161 0.000 2.042 154 L HA -0.222 4.119 4.340 0.000 0.000 0.210 154 L C 2.474 179.330 176.870 -0.023 0.000 1.076 154 L CA 1.691 56.569 54.840 0.063 0.000 0.749 154 L CB -1.035 41.048 42.059 0.040 0.000 0.893 154 L HN 0.070 nan 8.230 nan 0.000 0.432 155 R N -1.759 118.692 120.500 -0.082 0.000 2.062 155 R HA -0.195 4.145 4.340 0.000 0.000 0.231 155 R C 2.157 178.201 176.300 -0.426 0.000 1.136 155 R CA 1.825 57.744 56.100 -0.302 0.000 0.948 155 R CB -0.338 29.671 30.300 -0.484 0.000 0.845 155 R HN 0.348 nan 8.270 nan 0.000 0.430 156 Y N -0.581 119.660 120.300 -0.097 0.000 2.510 156 Y HA 0.191 4.741 4.550 0.000 0.000 0.273 156 Y C 1.272 177.096 175.900 -0.126 0.000 1.119 156 Y CA 0.273 58.295 58.100 -0.131 0.000 1.286 156 Y CB 0.627 38.966 38.460 -0.202 0.000 1.061 156 Y HN 0.017 nan 8.280 nan 0.000 0.542 157 L N -0.622 120.608 121.223 0.010 0.000 3.298 157 L HA 0.209 4.549 4.340 0.000 0.000 0.296 157 L C -0.104 176.791 176.870 0.042 0.000 1.237 157 L CA 0.001 54.846 54.840 0.008 0.000 1.038 157 L CB 0.206 42.246 42.059 -0.031 0.000 1.423 157 L HN 0.051 nan 8.230 nan 0.000 0.605 158 E N 1.452 121.667 120.200 0.026 0.000 2.238 158 E HA -0.236 4.114 4.350 0.000 0.000 0.219 158 E C -0.329 176.305 176.600 0.057 0.000 1.275 158 E CA 0.477 56.893 56.400 0.026 0.000 0.714 158 E CB -1.032 28.672 29.700 0.007 0.000 1.154 158 E HN 0.254 nan 8.360 nan 0.000 0.363 159 I N 0.652 121.284 120.570 0.103 0.000 2.722 159 I HA 0.149 4.319 4.170 0.000 0.000 0.292 159 I C -1.378 174.806 176.117 0.111 0.000 1.267 159 I CA -1.051 60.313 61.300 0.107 0.000 1.036 159 I CB 2.098 40.178 38.000 0.133 0.000 1.281 159 I HN -0.020 nan 8.210 nan 0.000 0.423 160 D N 9.076 129.501 120.400 0.043 0.000 2.352 160 D HA 0.354 4.994 4.640 0.000 0.000 0.245 160 D C -1.642 174.609 176.300 -0.082 0.000 1.224 160 D CA -1.962 52.036 54.000 -0.003 0.000 0.879 160 D CB 1.293 42.093 40.800 -0.000 0.000 1.057 160 D HN 0.329 nan 8.370 nan 0.000 0.491 161 P HA -0.123 nan 4.420 nan 0.000 0.228 161 P C 1.122 178.310 177.300 -0.186 0.000 1.151 161 P CA 0.726 63.566 63.100 -0.433 0.000 0.770 161 P CB 0.318 31.370 31.700 -1.081 0.000 0.786 162 L N -0.600 120.565 121.223 -0.098 0.000 2.416 162 L HA 0.094 4.435 4.340 0.000 0.000 0.216 162 L C 0.985 177.835 176.870 -0.035 0.000 1.098 162 L CA 0.740 55.550 54.840 -0.049 0.000 0.840 162 L CB -0.257 41.788 42.059 -0.024 0.000 0.981 162 L HN 0.051 nan 8.230 nan 0.000 0.462 163 S N -0.104 115.577 115.700 -0.033 0.000 2.312 163 S HA 0.750 5.220 4.470 0.000 0.000 0.173 163 S C -0.483 174.109 174.600 -0.014 0.000 1.488 163 S CA -0.450 57.740 58.200 -0.018 0.000 1.239 163 S CB 1.375 64.569 63.200 -0.010 0.000 1.215 163 S HN 0.132 nan 8.310 nan 0.000 0.438 164 A N 2.389 125.201 122.820 -0.013 0.000 2.500 164 A HA 0.597 4.917 4.320 0.000 0.000 0.291 164 A C -0.589 176.998 177.584 0.005 0.000 1.048 164 A CA -0.829 51.207 52.037 -0.001 0.000 0.791 164 A CB 0.629 19.629 19.000 -0.001 0.000 1.309 164 A HN 0.774 nan 8.150 nan 0.000 0.397 165 D N 1.857 122.263 120.400 0.011 0.000 2.352 165 D HA 0.127 4.767 4.640 0.000 0.000 0.238 165 D C 0.877 177.192 176.300 0.024 0.000 1.286 165 D CA -0.096 53.913 54.000 0.016 0.000 0.923 165 D CB 0.639 41.448 40.800 0.015 0.000 1.146 165 D HN 0.456 nan 8.370 nan 0.000 0.471 166 K N -0.846 119.570 120.400 0.027 0.000 2.283 166 K HA -0.108 4.212 4.320 0.000 0.000 0.202 166 K C 1.969 178.591 176.600 0.037 0.000 1.048 166 K CA 1.473 57.782 56.287 0.036 0.000 0.948 166 K CB -0.469 32.051 32.500 0.034 0.000 0.742 166 K HN 0.720 nan 8.250 nan 0.000 0.458 167 T N -0.700 113.872 114.554 0.030 0.000 2.812 167 T HA -0.142 4.208 4.350 0.000 0.000 0.264 167 T C 1.974 176.694 174.700 0.033 0.000 1.042 167 T CA 0.816 62.933 62.100 0.029 0.000 1.140 167 T CB -0.117 68.764 68.868 0.022 0.000 0.870 167 T HN 0.202 nan 8.240 nan 0.000 0.445 168 Q N 0.639 120.459 119.800 0.033 0.000 2.172 168 Q HA 0.198 4.538 4.340 0.000 0.000 0.200 168 Q C 2.417 178.450 176.000 0.054 0.000 0.964 168 Q CA 0.980 56.806 55.803 0.038 0.000 0.855 168 Q CB -0.370 28.388 28.738 0.034 0.000 0.918 168 Q HN 0.497 nan 8.270 nan 0.000 0.444 169 L N -0.130 121.129 121.223 0.060 0.000 2.072 169 L HA -0.112 4.229 4.340 0.000 0.000 0.205 169 L C 2.403 179.323 176.870 0.084 0.000 1.079 169 L CA 0.995 55.887 54.840 0.086 0.000 0.752 169 L CB -0.209 41.901 42.059 0.086 0.000 0.906 169 L HN 0.098 nan 8.230 nan 0.000 0.436 170 R N -0.169 120.369 120.500 0.064 0.000 2.148 170 R HA -0.119 4.221 4.340 0.000 0.000 0.223 170 R C 2.126 178.454 176.300 0.047 0.000 1.088 170 R CA 0.858 56.991 56.100 0.055 0.000 0.985 170 R CB -0.002 30.324 30.300 0.044 0.000 0.880 170 R HN 0.426 nan 8.270 nan 0.000 0.451 171 E N -0.184 120.042 120.200 0.043 0.000 2.028 171 E HA -0.166 4.185 4.350 0.000 0.000 0.191 171 E C 1.967 178.590 176.600 0.039 0.000 0.988 171 E CA 1.481 57.902 56.400 0.035 0.000 0.799 171 E CB 0.035 29.754 29.700 0.032 0.000 0.755 171 E HN 0.074 nan 8.360 nan 0.000 0.447 172 V N 1.647 121.592 119.914 0.052 0.000 2.324 172 V HA -0.333 3.787 4.120 0.000 0.000 0.250 172 V C 2.372 178.497 176.094 0.051 0.000 1.060 172 V CA 1.944 64.278 62.300 0.056 0.000 1.042 172 V CB -0.886 30.989 31.823 0.087 0.000 0.650 172 V HN 0.333 nan 8.190 nan 0.000 0.450 173 A N 0.066 122.923 122.820 0.062 0.000 1.883 173 A HA -0.173 4.147 4.320 0.000 0.000 0.217 173 A C 2.474 180.075 177.584 0.029 0.000 1.186 173 A CA 2.330 54.400 52.037 0.055 0.000 0.624 173 A CB -0.908 18.130 19.000 0.064 0.000 0.822 173 A HN 0.618 nan 8.150 nan 0.000 0.444 174 A N -0.203 122.632 122.820 0.025 0.000 1.917 174 A HA -0.221 4.099 4.320 0.000 0.000 0.219 174 A C 2.108 179.696 177.584 0.007 0.000 1.182 174 A CA 1.954 53.999 52.037 0.013 0.000 0.633 174 A CB -0.485 18.524 19.000 0.014 0.000 0.819 174 A HN 0.564 nan 8.150 nan 0.000 0.448 175 K N -0.664 119.743 120.400 0.011 0.000 2.211 175 K HA 0.047 4.367 4.320 0.000 0.000 0.203 175 K C 1.316 177.916 176.600 -0.000 0.000 1.050 175 K CA 0.957 57.247 56.287 0.006 0.000 0.945 175 K CB -0.247 32.259 32.500 0.009 0.000 0.732 175 K HN 0.472 nan 8.250 nan 0.000 0.451 176 L N 0.724 121.949 121.223 0.003 0.000 2.591 176 L HA 0.004 4.344 4.340 0.000 0.000 0.228 176 L C -0.062 176.796 176.870 -0.021 0.000 1.133 176 L CA -0.075 54.762 54.840 -0.004 0.000 0.880 176 L CB -0.259 41.807 42.059 0.011 0.000 1.033 176 L HN 0.229 nan 8.230 nan 0.000 0.450 177 D N 0.849 121.237 120.400 -0.019 0.000 2.705 177 D HA -0.217 4.423 4.640 0.000 0.000 0.240 177 D C 0.064 176.333 176.300 -0.051 0.000 1.137 177 D CA 0.692 54.673 54.000 -0.032 0.000 0.677 177 D CB -1.040 39.737 40.800 -0.038 0.000 1.049 177 D HN 0.285 nan 8.370 nan 0.000 0.427 178 L N 0.060 121.262 121.223 -0.035 0.000 3.202 178 L HA 0.232 4.572 4.340 0.000 0.000 0.278 178 L C 1.867 178.726 176.870 -0.018 0.000 1.268 178 L CA -0.256 54.555 54.840 -0.047 0.000 1.034 178 L CB 0.437 42.482 42.059 -0.024 0.000 1.407 178 L HN -0.055 nan 8.230 nan 0.000 0.581 179 S N 1.094 116.786 115.700 -0.013 0.000 2.382 179 S HA -0.146 4.324 4.470 0.000 0.000 0.228 179 S C 1.924 176.521 174.600 -0.004 0.000 1.027 179 S CA 1.666 59.865 58.200 -0.001 0.000 0.991 179 S CB -0.253 62.946 63.200 -0.001 0.000 0.823 179 S HN 0.699 nan 8.310 nan 0.000 0.469 180 N N 2.087 120.777 118.700 -0.017 0.000 2.348 180 N HA -0.124 4.616 4.740 0.000 0.000 0.185 180 N C 1.590 177.096 175.510 -0.007 0.000 1.019 180 N CA 1.761 54.803 53.050 -0.015 0.000 0.880 180 N CB -0.482 37.989 38.487 -0.027 0.000 0.965 180 N HN 0.545 nan 8.380 nan 0.000 0.437 181 V N -2.877 117.035 119.914 -0.004 0.000 2.743 181 V HA 0.437 4.557 4.120 0.000 0.000 0.237 181 V C 2.690 178.804 176.094 0.033 0.000 1.113 181 V CA 0.604 62.913 62.300 0.014 0.000 1.141 181 V CB -0.912 30.920 31.823 0.015 0.000 0.873 181 V HN 0.251 nan 8.190 nan 0.000 0.486 182 A N 1.506 124.349 122.820 0.038 0.000 1.842 182 A HA -0.311 4.009 4.320 0.000 0.000 0.217 182 A C 1.760 179.369 177.584 0.042 0.000 1.206 182 A CA 2.808 54.876 52.037 0.052 0.000 0.630 182 A CB -1.406 17.627 19.000 0.055 0.000 0.839 182 A HN 0.624 nan 8.150 nan 0.000 0.447 183 D N -0.795 119.623 120.400 0.031 0.000 2.303 183 D HA -0.192 4.448 4.640 0.000 0.000 0.190 183 D C 2.049 178.365 176.300 0.027 0.000 1.011 183 D CA 2.522 56.537 54.000 0.026 0.000 0.860 183 D CB -0.802 40.009 40.800 0.018 0.000 0.961 183 D HN 0.489 nan 8.370 nan 0.000 0.453 184 T N -0.050 114.519 114.554 0.025 0.000 2.708 184 T HA -0.158 4.192 4.350 0.000 0.000 0.266 184 T C 0.845 175.565 174.700 0.032 0.000 1.037 184 T CA 0.948 63.063 62.100 0.025 0.000 1.146 184 T CB -0.375 68.507 68.868 0.023 0.000 0.865 184 T HN 0.130 nan 8.240 nan 0.000 0.435 185 E N 1.691 121.915 120.200 0.040 0.000 2.568 185 E HA -0.062 4.288 4.350 0.000 0.000 0.262 185 E C 0.452 177.080 176.600 0.047 0.000 0.961 185 E CA 0.395 56.825 56.400 0.049 0.000 0.945 185 E CB 0.454 30.191 29.700 0.062 0.000 0.924 185 E HN 0.418 nan 8.360 nan 0.000 0.467 186 E N 2.323 122.551 120.200 0.048 0.000 2.743 186 E HA 0.086 4.436 4.350 0.000 0.000 0.222 186 E C -1.097 175.529 176.600 0.044 0.000 0.959 186 E CA -0.161 56.264 56.400 0.042 0.000 1.198 186 E CB 0.397 30.117 29.700 0.034 0.000 1.100 186 E HN 0.403 nan 8.360 nan 0.000 0.518 187 D N 0.656 121.089 120.400 0.055 0.000 2.359 187 D HA 0.142 4.782 4.640 0.000 0.000 0.230 187 D C 0.959 177.297 176.300 0.064 0.000 1.118 187 D CA -0.231 53.803 54.000 0.058 0.000 0.844 187 D CB 0.853 41.695 40.800 0.070 0.000 1.059 187 D HN 0.072 nan 8.370 nan 0.000 0.493 188 R N 3.082 123.614 120.500 0.052 0.000 2.115 188 R HA -0.217 4.123 4.340 0.000 0.000 0.239 188 R C 0.683 177.025 176.300 0.070 0.000 1.133 188 R CA 1.826 57.958 56.100 0.052 0.000 0.935 188 R CB -0.003 30.316 30.300 0.032 0.000 0.853 188 R HN 0.469 nan 8.270 nan 0.000 0.433 189 D N -0.604 119.837 120.400 0.067 0.000 2.149 189 D HA -0.114 4.526 4.640 0.000 0.000 0.198 189 D C 1.755 178.133 176.300 0.129 0.000 0.990 189 D CA 1.808 55.860 54.000 0.086 0.000 0.839 189 D CB -0.302 40.542 40.800 0.073 0.000 0.948 189 D HN 0.353 nan 8.370 nan 0.000 0.460 190 T N 0.634 115.263 114.554 0.124 0.000 2.788 190 T HA -0.127 4.223 4.350 0.000 0.000 0.268 190 T C 1.885 176.675 174.700 0.149 0.000 1.044 190 T CA 0.380 62.562 62.100 0.137 0.000 1.139 190 T CB -0.134 68.807 68.868 0.121 0.000 0.867 190 T HN 0.028 nan 8.240 nan 0.000 0.454 191 L N 0.633 121.938 121.223 0.137 0.000 2.027 191 L HA 0.113 4.453 4.340 0.000 0.000 0.206 191 L C 2.299 179.297 176.870 0.212 0.000 1.074 191 L CA 1.417 56.348 54.840 0.150 0.000 0.745 191 L CB -0.824 41.304 42.059 0.116 0.000 0.898 191 L HN 0.249 nan 8.230 nan 0.000 0.433 192 L N -1.337 120.015 121.223 0.214 0.000 2.046 192 L HA -0.267 4.073 4.340 0.000 0.000 0.208 192 L C 2.575 179.729 176.870 0.474 0.000 1.077 192 L CA 1.226 56.257 54.840 0.318 0.000 0.747 192 L CB -0.435 41.737 42.059 0.188 0.000 0.896 192 L HN 0.392 nan 8.230 nan 0.000 0.432 193 Q N -0.619 119.393 119.800 0.353 0.000 2.119 193 Q HA -0.235 4.105 4.340 0.000 0.000 0.201 193 Q C 2.201 178.392 176.000 0.319 0.000 0.972 193 Q CA 1.259 57.283 55.803 0.368 0.000 0.847 193 Q CB -0.183 28.706 28.738 0.252 0.000 0.903 193 Q HN 0.353 nan 8.270 nan 0.000 0.433 194 L N 0.629 122.017 121.223 0.275 0.000 1.994 194 L HA -0.174 4.166 4.340 0.000 0.000 0.208 194 L C 1.948 178.986 176.870 0.280 0.000 1.071 194 L CA 1.656 56.666 54.840 0.283 0.000 0.745 194 L CB -0.468 41.738 42.059 0.244 0.000 0.892 194 L HN 0.175 nan 8.230 nan 0.000 0.431 195 L N -1.650 119.740 121.223 0.278 0.000 2.046 195 L HA -0.231 4.109 4.340 0.000 0.000 0.208 195 L C 2.468 179.336 176.870 -0.003 0.000 1.077 195 L CA 1.507 56.458 54.840 0.185 0.000 0.747 195 L CB -0.711 41.544 42.059 0.325 0.000 0.896 195 L HN 0.307 nan 8.230 nan 0.000 0.432 196 F N 0.854 120.806 119.950 0.004 0.000 2.095 196 F HA -0.249 4.278 4.527 0.000 0.000 0.298 196 F C 2.506 178.156 175.800 -0.251 0.000 1.104 196 F CA 2.109 59.995 58.000 -0.190 0.000 1.232 196 F CB -0.491 38.609 39.000 0.166 0.000 0.987 196 F HN -0.062 nan 8.300 nan 0.000 0.475 197 T N -0.317 114.089 114.554 -0.247 0.000 2.915 197 T HA -0.132 4.218 4.350 0.000 0.000 0.269 197 T C 1.260 175.429 174.700 -0.884 0.000 1.071 197 T CA 1.486 63.218 62.100 -0.612 0.000 1.132 197 T CB -0.429 68.048 68.868 -0.652 0.000 0.878 197 T HN 0.248 nan 8.240 nan 0.000 0.479 198 F N -0.482 119.370 119.950 -0.165 0.000 2.706 198 F HA 0.441 4.968 4.527 0.000 0.000 0.313 198 F C 2.042 177.719 175.800 -0.205 0.000 1.096 198 F CA -0.544 57.362 58.000 -0.157 0.000 1.219 198 F CB 0.593 39.544 39.000 -0.080 0.000 1.051 198 F HN 0.147 nan 8.300 nan 0.000 0.568 199 G N -0.538 108.146 108.800 -0.193 0.000 2.747 199 G HA2 0.149 4.110 3.960 0.000 0.000 0.202 199 G HA3 0.149 4.110 3.960 0.000 0.000 0.202 199 G C 1.153 175.795 174.900 -0.431 0.000 1.090 199 G CA 0.575 45.528 45.100 -0.245 0.000 0.779 199 G HN 0.094 nan 8.290 nan 0.000 0.535 200 V N 0.147 119.654 119.914 -0.679 0.000 2.721 200 V HA 0.097 4.217 4.120 0.000 0.000 0.236 200 V C 2.267 177.779 176.094 -0.971 0.000 1.116 200 V CA 1.007 62.770 62.300 -0.895 0.000 1.148 200 V CB -0.339 30.849 31.823 -1.059 0.000 0.886 200 V HN 0.231 nan 8.190 nan 0.000 0.490 201 E N 0.743 120.264 120.200 -1.132 0.000 2.086 201 E HA -0.265 4.085 4.350 0.000 0.000 0.205 201 E C -0.347 175.896 176.600 -0.596 0.000 1.027 201 E CA 2.397 58.230 56.400 -0.944 0.000 0.830 201 E CB -1.325 27.902 29.700 -0.787 0.000 0.751 201 E HN 0.492 nan 8.360 nan 0.000 0.456 202 P HA -0.164 nan 4.420 nan 0.000 0.218 202 P C 0.452 177.569 177.300 -0.306 0.000 1.146 202 P CA 1.320 64.240 63.100 -0.300 0.000 0.820 202 P CB 0.027 31.600 31.700 -0.212 0.000 0.778 203 N N -0.958 117.471 118.700 -0.452 0.000 2.205 203 N HA 0.112 4.852 4.740 0.000 0.000 0.201 203 N C 0.835 176.064 175.510 -0.468 0.000 1.128 203 N CA 0.098 52.883 53.050 -0.441 0.000 0.867 203 N CB 0.475 38.640 38.487 -0.538 0.000 0.996 203 N HN 0.315 nan 8.380 nan 0.000 0.503 204 I N -3.474 116.815 120.570 -0.468 0.000 2.793 204 I HA 0.627 4.797 4.170 0.000 0.000 0.313 204 I C 0.948 177.003 176.117 -0.104 0.000 0.998 204 I CA -0.849 60.281 61.300 -0.283 0.000 1.140 204 I CB 1.025 38.830 38.000 -0.324 0.000 1.327 204 I HN -0.046 nan 8.210 nan 0.000 0.491 205 G N 2.993 111.810 108.800 0.029 0.000 2.366 205 G HA2 -0.254 3.706 3.960 0.000 0.000 0.299 205 G HA3 -0.254 3.706 3.960 0.000 0.000 0.299 205 G C 0.530 175.491 174.900 0.101 0.000 1.020 205 G CA 0.630 45.816 45.100 0.142 0.000 1.026 205 G HN 0.866 nan 8.290 nan 0.000 0.512 206 K N -0.674 119.754 120.400 0.047 0.000 2.166 206 K HA 0.050 4.370 4.320 0.000 0.000 0.201 206 K C 1.694 178.314 176.600 0.034 0.000 1.052 206 K CA 1.044 57.323 56.287 -0.014 0.000 0.969 206 K CB 0.157 32.646 32.500 -0.019 0.000 0.761 206 K HN 0.403 nan 8.250 nan 0.000 0.459 207 E N 1.420 121.691 120.200 0.118 0.000 2.340 207 E HA 0.030 4.380 4.350 0.000 0.000 0.198 207 E C 0.256 177.017 176.600 0.268 0.000 0.961 207 E CA 0.582 57.070 56.400 0.147 0.000 0.905 207 E CB 0.487 30.246 29.700 0.099 0.000 0.884 207 E HN 0.369 nan 8.360 nan 0.000 0.491 208 K N -0.134 120.458 120.400 0.319 0.000 2.556 208 K HA 0.510 4.830 4.320 0.000 0.000 0.274 208 K C -3.216 173.481 176.600 0.162 0.000 0.966 208 K CA -2.080 54.329 56.287 0.204 0.000 0.865 208 K CB 1.742 34.294 32.500 0.086 0.000 1.444 208 K HN -0.351 nan 8.250 nan 0.000 0.433 209 P HA 0.030 nan 4.420 nan 0.000 0.267 209 P C -0.952 176.384 177.300 0.060 0.000 1.200 209 P CA -0.011 63.013 63.100 -0.127 0.000 0.772 209 P CB 0.539 32.031 31.700 -0.345 0.000 0.855 210 T N 3.227 117.841 114.554 0.100 0.000 2.840 210 T HA 0.455 4.805 4.350 0.000 0.000 0.287 210 T C -0.624 174.206 174.700 0.216 0.000 0.991 210 T CA -0.180 62.038 62.100 0.196 0.000 0.964 210 T CB 0.047 69.034 68.868 0.199 0.000 0.954 210 T HN 0.049 nan 8.240 nan 0.000 0.438 211 F N 2.360 122.477 119.950 0.279 0.000 2.411 211 F HA 0.511 5.038 4.527 0.000 0.000 0.350 211 F C 0.251 176.306 175.800 0.423 0.000 1.114 211 F CA -0.655 57.554 58.000 0.348 0.000 1.135 211 F CB 1.173 40.317 39.000 0.240 0.000 1.120 211 F HN 0.176 nan 8.300 nan 0.000 0.495 212 V N 5.450 125.787 119.914 0.704 0.000 2.378 212 V HA 0.342 4.462 4.120 0.000 0.000 0.288 212 V C -0.628 175.869 176.094 0.672 0.000 1.016 212 V CA -0.860 61.774 62.300 0.557 0.000 0.840 212 V CB 0.529 32.706 31.823 0.590 0.000 0.994 212 V HN 0.642 nan 8.190 nan 0.000 0.431 213 Y N 1.604 122.178 120.300 0.457 0.000 2.675 213 Y HA 0.732 5.282 4.550 0.000 0.000 0.328 213 Y C 0.436 176.564 175.900 0.380 0.000 1.092 213 Y CA -1.490 56.858 58.100 0.414 0.000 1.190 213 Y CB 0.661 39.209 38.460 0.147 0.000 1.350 213 Y HN 0.544 nan 8.280 nan 0.000 0.525 214 H N -0.376 119.018 119.070 0.541 0.000 2.748 214 H HA -0.173 4.383 4.556 0.000 0.000 0.322 214 H C -0.920 174.500 175.328 0.153 0.000 1.208 214 H CA 0.058 56.299 56.048 0.323 0.000 1.151 214 H CB -1.707 28.229 29.762 0.290 0.000 1.505 214 H HN 0.618 nan 8.280 nan 0.000 0.429 215 F N 0.565 120.525 119.950 0.016 0.000 2.532 215 F HA 0.169 4.696 4.527 0.000 0.000 0.323 215 F C -1.126 174.462 175.800 -0.354 0.000 1.234 215 F CA -1.437 56.312 58.000 -0.419 0.000 1.323 215 F CB -0.124 38.645 39.000 -0.385 0.000 1.183 215 F HN 0.037 nan 8.300 nan 0.000 0.589 216 P HA 0.094 nan 4.420 nan 0.000 0.271 216 P C -0.275 176.972 177.300 -0.087 0.000 1.218 216 P CA 0.314 63.302 63.100 -0.186 0.000 0.780 216 P CB 0.767 32.336 31.700 -0.219 0.000 0.901 217 A N 2.933 125.716 122.820 -0.061 0.000 1.927 217 A HA -0.245 4.075 4.320 0.000 0.000 0.220 217 A C 1.944 179.483 177.584 -0.073 0.000 1.185 217 A CA 2.633 54.633 52.037 -0.062 0.000 0.639 217 A CB -1.840 17.129 19.000 -0.050 0.000 0.820 217 A HN 0.618 nan 8.150 nan 0.000 0.451 218 S N -0.823 114.841 115.700 -0.059 0.000 2.555 218 S HA -0.054 4.416 4.470 0.000 0.000 0.230 218 S C 1.094 175.664 174.600 -0.049 0.000 0.978 218 S CA 0.932 59.102 58.200 -0.049 0.000 0.934 218 S CB -0.168 63.017 63.200 -0.026 0.000 0.766 218 S HN 0.730 nan 8.310 nan 0.000 0.533 219 Q N 0.013 119.777 119.800 -0.061 0.000 2.186 219 Q HA 0.478 4.818 4.340 0.000 0.000 0.241 219 Q C 1.345 177.270 176.000 -0.125 0.000 0.849 219 Q CA 0.100 55.869 55.803 -0.057 0.000 1.053 219 Q CB 0.537 29.269 28.738 -0.011 0.000 1.146 219 Q HN 0.617 nan 8.270 nan 0.000 0.475 220 A N 0.411 123.136 122.820 -0.158 0.000 2.014 220 A HA -0.086 4.234 4.320 0.000 0.000 0.218 220 A C 1.416 178.753 177.584 -0.411 0.000 1.163 220 A CA 1.174 53.052 52.037 -0.266 0.000 0.652 220 A CB -0.037 18.819 19.000 -0.241 0.000 0.808 220 A HN 0.396 nan 8.150 nan 0.000 0.449 221 S N -1.785 113.757 115.700 -0.264 0.000 4.150 221 S HA -0.257 4.213 4.470 0.000 0.000 0.575 221 S C 0.603 174.998 174.600 -0.340 0.000 1.878 221 S CA 1.611 59.682 58.200 -0.215 0.000 4.245 221 S CB -1.587 61.537 63.200 -0.126 0.000 0.231 221 S HN 0.741 nan 8.310 nan 0.000 0.469 222 L N 1.543 122.451 121.223 -0.524 0.000 2.965 222 L HA 0.556 4.896 4.340 0.000 0.000 0.254 222 L C 0.711 177.128 176.870 -0.756 0.000 1.220 222 L CA 0.339 54.910 54.840 -0.449 0.000 1.023 222 L CB -0.366 41.681 42.059 -0.019 0.000 1.355 222 L HN 0.572 nan 8.230 nan 0.000 0.545 223 A N 0.191 122.303 122.820 -1.181 0.000 2.271 223 A HA 0.397 4.717 4.320 0.000 0.000 0.288 223 A C 0.082 177.438 177.584 -0.381 0.000 1.094 223 A CA -0.198 51.330 52.037 -0.849 0.000 0.828 223 A CB 0.729 19.225 19.000 -0.841 0.000 1.091 223 A HN 0.333 nan 8.150 nan 0.000 0.493 224 Q N -0.017 119.660 119.800 -0.205 0.000 2.368 224 Q HA 0.345 4.685 4.340 0.000 0.000 0.237 224 Q C -0.706 175.238 176.000 -0.094 0.000 0.987 224 Q CA -0.382 55.340 55.803 -0.135 0.000 0.896 224 Q CB 0.454 29.145 28.738 -0.079 0.000 1.241 224 Q HN 0.582 nan 8.270 nan 0.000 0.485 225 I N 1.833 122.338 120.570 -0.109 0.000 2.440 225 I HA 0.084 4.254 4.170 0.000 0.000 0.294 225 I C 0.328 176.394 176.117 -0.085 0.000 0.995 225 I CA 0.135 61.364 61.300 -0.118 0.000 1.306 225 I CB 1.265 39.147 38.000 -0.197 0.000 1.407 225 I HN 0.593 nan 8.210 nan 0.000 0.501 226 S N 3.356 119.035 115.700 -0.036 0.000 2.533 226 S HA 0.039 4.509 4.470 0.000 0.000 0.282 226 S C 1.415 175.985 174.600 -0.050 0.000 1.304 226 S CA -0.010 58.205 58.200 0.024 0.000 1.063 226 S CB 0.318 63.554 63.200 0.060 0.000 0.881 226 S HN 0.784 nan 8.310 nan 0.000 0.493 227 T N 1.883 116.452 114.554 0.025 0.000 3.118 227 T HA 0.125 4.476 4.350 0.000 0.000 0.260 227 T C 1.054 175.843 174.700 0.149 0.000 1.139 227 T CA 0.618 62.753 62.100 0.058 0.000 1.085 227 T CB -0.153 68.761 68.868 0.077 0.000 0.934 227 T HN 0.759 nan 8.240 nan 0.000 0.518 228 E N 0.998 121.272 120.200 0.124 0.000 2.110 228 E HA 0.069 4.419 4.350 0.000 0.000 0.193 228 E C 0.307 176.982 176.600 0.125 0.000 0.950 228 E CA 0.320 56.789 56.400 0.114 0.000 0.840 228 E CB 0.198 29.952 29.700 0.090 0.000 0.809 228 E HN 0.309 nan 8.360 nan 0.000 0.465 229 D N -0.204 120.249 120.400 0.088 0.000 2.464 229 D HA 0.074 4.714 4.640 0.000 0.000 0.243 229 D C -0.028 176.338 176.300 0.109 0.000 1.104 229 D CA -0.378 53.663 54.000 0.069 0.000 0.883 229 D CB 0.463 41.244 40.800 -0.032 0.000 1.050 229 D HN 0.014 nan 8.370 nan 0.000 0.524 230 H N 1.861 120.916 119.070 -0.026 0.000 2.539 230 H HA -0.047 4.509 4.556 0.000 0.000 0.292 230 H C 1.477 176.786 175.328 -0.032 0.000 1.069 230 H CA 1.062 57.096 56.048 -0.023 0.000 1.244 230 H CB 0.270 30.021 29.762 -0.018 0.000 1.365 230 H HN 0.288 nan 8.280 nan 0.000 0.575 231 R N 0.043 120.584 120.500 0.068 0.000 2.235 231 R HA 0.028 4.368 4.340 0.000 0.000 0.213 231 R C 0.299 176.587 176.300 -0.020 0.000 1.059 231 R CA 0.598 56.706 56.100 0.013 0.000 0.997 231 R CB 0.424 30.723 30.300 -0.001 0.000 0.884 231 R HN 0.220 nan 8.270 nan 0.000 0.462 232 V N -3.915 115.979 119.914 -0.033 0.000 3.046 232 V HA 0.878 4.998 4.120 0.000 0.000 0.316 232 V C -0.504 175.606 176.094 0.026 0.000 1.104 232 V CA -1.520 60.770 62.300 -0.017 0.000 1.006 232 V CB 1.906 33.691 31.823 -0.062 0.000 1.058 232 V HN -0.044 nan 8.190 nan 0.000 0.440 233 A N 0.888 123.763 122.820 0.091 0.000 2.325 233 A HA 0.753 5.073 4.320 0.000 0.000 0.333 233 A C 0.058 177.772 177.584 0.216 0.000 1.155 233 A CA -0.572 51.510 52.037 0.074 0.000 0.814 233 A CB 1.277 20.261 19.000 -0.026 0.000 1.206 233 A HN 0.984 nan 8.150 nan 0.000 0.482 234 E N 0.694 120.993 120.200 0.165 0.000 2.773 234 E HA 0.069 4.419 4.350 0.000 0.000 0.302 234 E C 0.329 177.060 176.600 0.217 0.000 1.574 234 E CA 0.286 56.815 56.400 0.215 0.000 1.775 234 E CB -0.647 29.186 29.700 0.223 0.000 1.413 234 E HN 0.473 nan 8.360 nan 0.000 0.471 235 R N 1.224 121.863 120.500 0.233 0.000 2.778 235 R HA 0.542 4.882 4.340 0.000 0.000 0.277 235 R C -1.143 175.371 176.300 0.357 0.000 0.977 235 R CA -0.700 55.538 56.100 0.230 0.000 0.950 235 R CB 0.771 31.089 30.300 0.030 0.000 1.165 235 R HN 0.135 nan 8.270 nan 0.000 0.474 236 F N -0.453 119.597 119.950 0.167 0.000 2.654 236 F HA 0.577 5.104 4.527 0.000 0.000 0.308 236 F C -1.574 174.316 175.800 0.150 0.000 1.108 236 F CA -0.902 57.268 58.000 0.283 0.000 0.957 236 F CB 1.719 40.901 39.000 0.303 0.000 1.309 236 F HN 0.436 nan 8.300 nan 0.000 0.446 237 E N 1.424 121.916 120.200 0.486 0.000 2.367 237 E HA 0.593 4.943 4.350 0.000 0.000 0.273 237 E C -1.818 174.889 176.600 0.180 0.000 0.903 237 E CA -1.269 55.211 56.400 0.133 0.000 0.764 237 E CB 3.399 33.116 29.700 0.028 0.000 1.252 237 E HN 0.609 nan 8.360 nan 0.000 0.446 238 V N 3.164 122.939 119.914 -0.232 0.000 2.495 238 V HA 0.471 4.591 4.120 0.000 0.000 0.298 238 V C -1.759 174.049 176.094 -0.476 0.000 1.031 238 V CA -0.391 61.649 62.300 -0.432 0.000 0.871 238 V CB 0.743 32.059 31.823 -0.845 0.000 0.988 238 V HN 0.526 nan 8.190 nan 0.000 0.432 239 Y N 5.786 126.037 120.300 -0.082 0.000 2.468 239 Y HA 0.718 5.268 4.550 0.000 0.000 0.342 239 Y C -0.823 175.112 175.900 0.058 0.000 1.021 239 Y CA -0.919 57.169 58.100 -0.020 0.000 1.079 239 Y CB 1.948 40.401 38.460 -0.010 0.000 1.226 239 Y HN 0.629 nan 8.280 nan 0.000 0.460 240 Y N 2.207 122.519 120.300 0.020 0.000 2.358 240 Y HA 0.294 4.844 4.550 0.000 0.000 0.324 240 Y C -0.484 175.389 175.900 -0.044 0.000 1.123 240 Y CA -2.183 55.904 58.100 -0.022 0.000 1.067 240 Y CB 1.279 39.709 38.460 -0.049 0.000 1.230 240 Y HN 0.716 nan 8.280 nan 0.000 0.429 241 K N 4.313 124.472 120.400 -0.401 0.000 3.077 241 K HA -0.233 4.087 4.320 0.000 0.000 0.264 241 K C 0.932 177.393 176.600 -0.232 0.000 1.008 241 K CA 1.129 57.171 56.287 -0.407 0.000 0.740 241 K CB -1.579 30.563 32.500 -0.596 0.000 1.273 241 K HN 1.461 nan 8.250 nan 0.000 0.477 242 G N -0.647 108.056 108.800 -0.162 0.000 2.234 242 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 242 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 242 G C 0.171 174.958 174.900 -0.188 0.000 0.987 242 G CA 0.470 45.474 45.100 -0.160 0.000 0.625 242 G HN 0.298 nan 8.290 nan 0.000 0.532 243 I N 1.157 121.608 120.570 -0.198 0.000 2.385 243 I HA 0.417 4.587 4.170 0.000 0.000 0.294 243 I C 0.487 176.543 176.117 -0.102 0.000 0.988 243 I CA -0.835 60.302 61.300 -0.273 0.000 1.265 243 I CB 1.776 39.585 38.000 -0.319 0.000 1.388 243 I HN 0.229 nan 8.210 nan 0.000 0.480 244 E N 5.802 125.922 120.200 -0.134 0.000 2.152 244 E HA 0.233 4.583 4.350 0.000 0.000 0.285 244 E C -0.029 176.426 176.600 -0.241 0.000 1.043 244 E CA -0.135 56.141 56.400 -0.206 0.000 0.839 244 E CB 0.716 30.336 29.700 -0.133 0.000 1.069 244 E HN 0.659 nan 8.360 nan 0.000 0.399 245 L N 3.371 124.435 121.223 -0.265 0.000 2.269 245 L HA 0.379 4.719 4.340 0.000 0.000 0.200 245 L C 0.723 177.493 176.870 -0.167 0.000 1.069 245 L CA 0.414 55.149 54.840 -0.175 0.000 0.804 245 L CB 0.204 42.189 42.059 -0.125 0.000 0.987 245 L HN 0.519 nan 8.230 nan 0.000 0.468 246 A N -0.591 122.095 122.820 -0.224 0.000 2.566 246 A HA 0.672 4.992 4.320 0.000 0.000 0.292 246 A C -1.525 175.882 177.584 -0.294 0.000 1.112 246 A CA -0.399 51.518 52.037 -0.200 0.000 0.707 246 A CB 1.616 20.552 19.000 -0.107 0.000 1.302 246 A HN 0.095 nan 8.150 nan 0.000 0.409 247 N N -0.494 117.980 118.700 -0.378 0.000 2.454 247 N HA 0.637 5.378 4.740 0.000 0.000 0.291 247 N C -0.568 174.444 175.510 -0.830 0.000 1.079 247 N CA 0.492 53.225 53.050 -0.528 0.000 0.893 247 N CB 1.944 40.210 38.487 -0.369 0.000 1.512 247 N HN 1.185 nan 8.380 nan 0.000 0.497 248 G N 0.944 108.972 108.800 -1.286 0.000 2.695 248 G HA2 0.795 4.755 3.960 0.000 0.000 0.290 248 G HA3 0.795 4.755 3.960 0.000 0.000 0.290 248 G C -1.671 172.570 174.900 -1.099 0.000 1.410 248 G CA -0.699 43.549 45.100 -1.419 0.000 0.844 248 G HN 0.441 nan 8.290 nan 0.000 0.478 249 F N -2.524 117.207 119.950 -0.365 0.000 2.773 249 F HA 0.568 5.095 4.527 0.000 0.000 0.314 249 F C -1.014 174.826 175.800 0.067 0.000 1.160 249 F CA -1.583 56.360 58.000 -0.094 0.000 0.920 249 F CB 1.096 40.028 39.000 -0.114 0.000 1.323 249 F HN 0.591 nan 8.300 nan 0.000 0.457 250 H N 2.028 121.264 119.070 0.277 0.000 2.934 250 H HA 0.315 4.871 4.556 0.000 0.000 0.273 250 H C -0.316 175.126 175.328 0.190 0.000 1.121 250 H CA -0.198 55.956 56.048 0.177 0.000 1.451 250 H CB 0.302 30.129 29.762 0.108 0.000 1.469 250 H HN 0.446 nan 8.280 nan 0.000 0.476 251 E N 3.532 123.801 120.200 0.115 0.000 2.437 251 E HA -0.043 4.307 4.350 0.000 0.000 0.263 251 E C -0.071 176.443 176.600 -0.143 0.000 1.030 251 E CA -0.432 56.014 56.400 0.076 0.000 0.934 251 E CB 0.958 30.741 29.700 0.139 0.000 0.943 251 E HN 0.493 nan 8.360 nan 0.000 0.444 252 L N 2.568 123.714 121.223 -0.129 0.000 2.319 252 L HA 0.099 4.439 4.340 0.000 0.000 0.280 252 L C 0.996 177.785 176.870 -0.136 0.000 1.099 252 L CA 0.439 55.177 54.840 -0.171 0.000 0.828 252 L CB 0.763 42.698 42.059 -0.207 0.000 1.150 252 L HN 0.577 nan 8.230 nan 0.000 0.442 253 T N -0.934 113.542 114.554 -0.129 0.000 3.174 253 T HA 0.202 4.552 4.350 0.000 0.000 0.269 253 T C 0.176 174.824 174.700 -0.087 0.000 1.017 253 T CA -0.387 61.655 62.100 -0.096 0.000 0.899 253 T CB -0.434 68.389 68.868 -0.075 0.000 1.077 253 T HN 0.568 nan 8.240 nan 0.000 0.552 254 D N 1.309 121.648 120.400 -0.102 0.000 2.412 254 D HA 0.550 5.190 4.640 0.000 0.000 0.224 254 D C 1.324 177.562 176.300 -0.102 0.000 1.093 254 D CA -0.258 53.688 54.000 -0.090 0.000 0.850 254 D CB 1.507 42.254 40.800 -0.089 0.000 1.046 254 D HN 0.201 nan 8.370 nan 0.000 0.507 255 A N 5.224 127.995 122.820 -0.082 0.000 1.948 255 A HA -0.211 4.109 4.320 0.000 0.000 0.220 255 A C 2.131 179.669 177.584 -0.076 0.000 1.177 255 A CA 1.242 53.232 52.037 -0.078 0.000 0.636 255 A CB -0.241 18.726 19.000 -0.055 0.000 0.815 255 A HN 0.644 nan 8.150 nan 0.000 0.449 256 R N -0.395 120.064 120.500 -0.068 0.000 2.062 256 R HA -0.159 4.181 4.340 0.000 0.000 0.231 256 R C 2.261 178.508 176.300 -0.088 0.000 1.136 256 R CA 1.757 57.821 56.100 -0.061 0.000 0.948 256 R CB -0.389 29.882 30.300 -0.047 0.000 0.845 256 R HN 0.701 nan 8.270 nan 0.000 0.430 257 E N 0.058 120.195 120.200 -0.105 0.000 2.085 257 E HA -0.295 4.055 4.350 0.000 0.000 0.194 257 E C 2.012 178.488 176.600 -0.206 0.000 0.994 257 E CA 1.608 57.927 56.400 -0.135 0.000 0.801 257 E CB 0.007 29.626 29.700 -0.135 0.000 0.743 257 E HN 0.236 nan 8.360 nan 0.000 0.453 258 Q N 0.744 120.397 119.800 -0.246 0.000 2.096 258 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 258 Q C 1.971 177.694 176.000 -0.462 0.000 0.982 258 Q CA 2.056 57.602 55.803 -0.429 0.000 0.850 258 Q CB -0.119 28.404 28.738 -0.360 0.000 0.901 258 Q HN 0.373 nan 8.270 nan 0.000 0.422 259 Q N -0.750 118.947 119.800 -0.173 0.000 2.167 259 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 259 Q C 2.171 178.156 176.000 -0.025 0.000 0.970 259 Q CA 1.432 57.231 55.803 -0.008 0.000 0.855 259 Q CB 0.032 28.781 28.738 0.019 0.000 0.911 259 Q HN 0.503 nan 8.270 nan 0.000 0.438 260 Q N 0.093 119.843 119.800 -0.084 0.000 1.993 260 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 260 Q C 2.067 178.024 176.000 -0.072 0.000 0.984 260 Q CA 1.335 57.100 55.803 -0.063 0.000 0.837 260 Q CB -0.031 28.662 28.738 -0.074 0.000 0.902 260 Q HN 0.256 nan 8.270 nan 0.000 0.423 261 R N -0.321 120.081 120.500 -0.163 0.000 2.103 261 R HA -0.170 4.170 4.340 0.000 0.000 0.242 261 R C 2.130 178.400 176.300 -0.050 0.000 1.142 261 R CA 1.434 57.432 56.100 -0.171 0.000 0.960 261 R CB -0.378 29.732 30.300 -0.316 0.000 0.858 261 R HN 0.211 nan 8.270 nan 0.000 0.439 262 F N 1.349 121.272 119.950 -0.043 0.000 2.171 262 F HA -0.128 4.399 4.527 0.000 0.000 0.300 262 F C 2.431 178.214 175.800 -0.028 0.000 1.090 262 F CA 1.066 59.047 58.000 -0.031 0.000 1.293 262 F CB -0.441 38.538 39.000 -0.035 0.000 1.013 262 F HN -0.056 nan 8.300 nan 0.000 0.486 263 E N -0.262 120.030 120.200 0.154 0.000 2.152 263 E HA -0.137 4.213 4.350 0.000 0.000 0.192 263 E C 2.205 178.832 176.600 0.044 0.000 0.983 263 E CA 0.510 56.956 56.400 0.076 0.000 0.818 263 E CB -0.342 29.385 29.700 0.046 0.000 0.758 263 E HN 0.366 nan 8.360 nan 0.000 0.467 264 Q N 0.860 120.679 119.800 0.032 0.000 2.124 264 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 264 Q C 1.571 177.580 176.000 0.015 0.000 0.977 264 Q CA 1.038 56.847 55.803 0.010 0.000 0.850 264 Q CB -0.240 28.492 28.738 -0.009 0.000 0.901 264 Q HN 0.271 nan 8.270 nan 0.000 0.429 265 D N 0.311 120.736 120.400 0.042 0.000 2.104 265 D HA -0.130 4.510 4.640 0.000 0.000 0.194 265 D C 1.509 177.816 176.300 0.011 0.000 0.994 265 D CA 0.801 54.821 54.000 0.034 0.000 0.830 265 D CB -0.281 40.577 40.800 0.097 0.000 0.959 265 D HN 0.205 nan 8.370 nan 0.000 0.452 266 N N 0.484 119.197 118.700 0.022 0.000 2.289 266 N HA -0.074 4.666 4.740 0.000 0.000 0.184 266 N C 1.749 177.248 175.510 -0.018 0.000 1.016 266 N CA 0.483 53.527 53.050 -0.009 0.000 0.872 266 N CB 0.037 38.521 38.487 -0.005 0.000 0.973 266 N HN 0.254 nan 8.380 nan 0.000 0.433 267 R N 0.802 121.298 120.500 -0.007 0.000 2.119 267 R HA 0.094 4.434 4.340 0.000 0.000 0.222 267 R C 1.866 178.158 176.300 -0.012 0.000 1.088 267 R CA 0.717 56.812 56.100 -0.009 0.000 0.984 267 R CB 0.137 30.435 30.300 -0.003 0.000 0.884 267 R HN 0.203 nan 8.270 nan 0.000 0.447 268 K N 0.177 120.568 120.400 -0.015 0.000 2.167 268 K HA -0.042 4.278 4.320 0.000 0.000 0.203 268 K C 2.087 178.670 176.600 -0.027 0.000 1.052 268 K CA 0.813 57.089 56.287 -0.019 0.000 0.956 268 K CB 0.048 32.532 32.500 -0.026 0.000 0.735 268 K HN 0.111 nan 8.250 nan 0.000 0.451 269 R N 0.797 121.274 120.500 -0.038 0.000 2.073 269 R HA -0.083 4.257 4.340 0.000 0.000 0.234 269 R C 2.457 178.735 176.300 -0.037 0.000 1.134 269 R CA 1.319 57.391 56.100 -0.046 0.000 0.952 269 R CB -0.475 29.785 30.300 -0.066 0.000 0.850 269 R HN 0.152 nan 8.270 nan 0.000 0.433 270 A N 1.542 124.340 122.820 -0.036 0.000 1.917 270 A HA -0.188 4.132 4.320 0.000 0.000 0.219 270 A C 2.416 179.991 177.584 -0.015 0.000 1.182 270 A CA 1.915 53.935 52.037 -0.028 0.000 0.633 270 A CB -0.767 18.218 19.000 -0.025 0.000 0.819 270 A HN 0.425 nan 8.150 nan 0.000 0.448 271 A N -0.267 122.547 122.820 -0.009 0.000 1.933 271 A HA -0.138 4.182 4.320 0.000 0.000 0.218 271 A C 2.065 179.652 177.584 0.005 0.000 1.175 271 A CA 1.413 53.450 52.037 -0.000 0.000 0.628 271 A CB -0.358 18.644 19.000 0.003 0.000 0.814 271 A HN 0.575 nan 8.150 nan 0.000 0.444 272 R N -1.191 119.312 120.500 0.004 0.000 2.356 272 R HA 0.280 4.620 4.340 0.000 0.000 0.234 272 R C 1.080 177.386 176.300 0.010 0.000 0.929 272 R CA 0.421 56.529 56.100 0.014 0.000 1.084 272 R CB -0.109 30.205 30.300 0.023 0.000 1.105 272 R HN 0.611 nan 8.270 nan 0.000 0.515 273 G N 1.479 110.279 108.800 -0.000 0.000 2.153 273 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 273 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 273 G C 0.104 174.999 174.900 -0.008 0.000 0.994 273 G CA 0.067 45.165 45.100 -0.002 0.000 0.698 273 G HN 0.207 nan 8.290 nan 0.000 0.521 274 L N 0.342 121.555 121.223 -0.018 0.000 2.399 274 L HA 0.475 4.815 4.340 0.000 0.000 0.266 274 L C -1.600 175.223 176.870 -0.078 0.000 1.114 274 L CA -2.342 52.481 54.840 -0.028 0.000 0.804 274 L CB 0.808 42.855 42.059 -0.020 0.000 1.146 274 L HN -0.129 nan 8.230 nan 0.000 0.451 275 P HA 0.051 nan 4.420 nan 0.000 0.267 275 P C -1.199 175.851 177.300 -0.417 0.000 1.200 275 P CA -0.150 62.812 63.100 -0.232 0.000 0.772 275 P CB 0.423 31.986 31.700 -0.228 0.000 0.855 276 Q N 1.463 121.051 119.800 -0.353 0.000 2.257 276 Q HA 0.278 4.618 4.340 0.000 0.000 0.255 276 Q C -0.438 175.322 176.000 -0.400 0.000 0.920 276 Q CA -0.420 55.204 55.803 -0.299 0.000 0.927 276 Q CB 0.866 29.526 28.738 -0.130 0.000 1.229 276 Q HN 0.526 nan 8.270 nan 0.000 0.433 277 H N 3.029 122.035 119.070 -0.107 0.000 2.466 277 H HA 0.334 4.890 4.556 0.000 0.000 0.338 277 H C -2.234 173.011 175.328 -0.139 0.000 1.091 277 H CA -2.170 53.774 56.048 -0.173 0.000 1.207 277 H CB 1.316 30.875 29.762 -0.339 0.000 1.466 277 H HN 0.483 nan 8.280 nan 0.000 0.493 278 P HA 0.119 nan 4.420 nan 0.000 0.271 278 P C 0.472 177.728 177.300 -0.074 0.000 1.216 278 P CA -0.189 62.903 63.100 -0.013 0.000 0.776 278 P CB 1.261 32.974 31.700 0.021 0.000 0.881 279 I N 1.903 122.418 120.570 -0.091 0.000 2.813 279 I HA -0.050 4.120 4.170 0.000 0.000 0.287 279 I C 1.312 177.342 176.117 -0.146 0.000 1.196 279 I CA 0.343 61.535 61.300 -0.180 0.000 1.421 279 I CB 0.045 37.979 38.000 -0.110 0.000 1.365 279 I HN 0.347 nan 8.210 nan 0.000 0.591 280 D N 6.019 126.301 120.400 -0.197 0.000 2.342 280 D HA -0.049 4.592 4.640 0.000 0.000 0.260 280 D C 0.816 177.045 176.300 -0.119 0.000 1.278 280 D CA 0.258 54.186 54.000 -0.119 0.000 0.910 280 D CB 0.934 41.697 40.800 -0.063 0.000 1.079 280 D HN 0.550 nan 8.370 nan 0.000 0.496 281 Q N 3.866 123.624 119.800 -0.071 0.000 2.084 281 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 281 Q C 1.082 177.041 176.000 -0.069 0.000 0.978 281 Q CA 1.106 56.875 55.803 -0.057 0.000 0.844 281 Q CB 0.213 28.932 28.738 -0.031 0.000 0.898 281 Q HN 0.487 nan 8.270 nan 0.000 0.426 282 N N 0.741 119.397 118.700 -0.074 0.000 2.104 282 N HA -0.183 4.557 4.740 0.000 0.000 0.190 282 N C 1.823 177.264 175.510 -0.116 0.000 1.024 282 N CA 1.046 54.047 53.050 -0.081 0.000 0.853 282 N CB -0.392 38.048 38.487 -0.079 0.000 1.008 282 N HN 0.242 nan 8.380 nan 0.000 0.424 283 L N 1.381 122.500 121.223 -0.172 0.000 2.017 283 L HA -0.085 4.255 4.340 0.000 0.000 0.208 283 L C 1.946 178.720 176.870 -0.159 0.000 1.073 283 L CA 1.355 56.055 54.840 -0.233 0.000 0.745 283 L CB -0.632 41.136 42.059 -0.486 0.000 0.894 283 L HN -0.003 nan 8.230 nan 0.000 0.432 284 I N 0.048 120.545 120.570 -0.123 0.000 2.127 284 I HA -0.251 3.919 4.170 0.000 0.000 0.241 284 I C 2.578 178.659 176.117 -0.061 0.000 1.075 284 I CA 1.304 62.563 61.300 -0.068 0.000 1.334 284 I CB -1.603 36.375 38.000 -0.038 0.000 1.040 284 I HN 0.353 nan 8.210 nan 0.000 0.405 285 E N 0.940 121.106 120.200 -0.057 0.000 2.097 285 E HA -0.205 4.145 4.350 0.000 0.000 0.196 285 E C 2.313 178.884 176.600 -0.050 0.000 1.000 285 E CA 1.606 57.978 56.400 -0.046 0.000 0.804 285 E CB -0.448 29.229 29.700 -0.039 0.000 0.740 285 E HN 0.509 nan 8.360 nan 0.000 0.454 286 A N 1.452 124.234 122.820 -0.064 0.000 1.877 286 A HA -0.151 4.169 4.320 0.000 0.000 0.216 286 A C 2.436 179.983 177.584 -0.063 0.000 1.186 286 A CA 1.277 53.276 52.037 -0.063 0.000 0.620 286 A CB -0.811 18.141 19.000 -0.080 0.000 0.822 286 A HN 0.201 nan 8.150 nan 0.000 0.443 287 L N -0.886 120.293 121.223 -0.075 0.000 2.127 287 L HA -0.240 4.100 4.340 0.000 0.000 0.211 287 L C 2.584 179.422 176.870 -0.053 0.000 1.089 287 L CA 1.806 56.604 54.840 -0.070 0.000 0.757 287 L CB -0.516 41.494 42.059 -0.082 0.000 0.899 287 L HN 0.418 nan 8.230 nan 0.000 0.434 288 K N -0.401 119.971 120.400 -0.046 0.000 2.097 288 K HA -0.116 4.204 4.320 0.000 0.000 0.205 288 K C 2.054 178.637 176.600 -0.029 0.000 1.050 288 K CA 0.984 57.250 56.287 -0.035 0.000 0.938 288 K CB -0.091 32.391 32.500 -0.030 0.000 0.718 288 K HN 0.093 nan 8.250 nan 0.000 0.442 289 V N 0.205 120.102 119.914 -0.029 0.000 2.407 289 V HA -0.103 4.017 4.120 0.000 0.000 0.248 289 V C 0.880 176.963 176.094 -0.019 0.000 1.055 289 V CA 1.421 63.708 62.300 -0.022 0.000 1.049 289 V CB -0.402 31.408 31.823 -0.022 0.000 0.662 289 V HN 0.621 nan 8.190 nan 0.000 0.455 290 G N 0.185 108.969 108.800 -0.026 0.000 3.071 290 G HA2 -0.066 3.894 3.960 0.000 0.000 0.620 290 G HA3 -0.066 3.894 3.960 0.000 0.000 0.620 290 G C -0.827 174.059 174.900 -0.022 0.000 1.204 290 G CA -0.241 44.847 45.100 -0.020 0.000 1.200 290 G HN 0.181 nan 8.290 nan 0.000 0.530 291 M N 4.870 124.450 119.600 -0.033 0.000 2.233 291 M HA 0.545 5.025 4.480 0.000 0.000 0.355 291 M C -1.536 174.752 176.300 -0.020 0.000 1.191 291 M CA -1.901 53.376 55.300 -0.039 0.000 1.101 291 M CB 1.256 33.820 32.600 -0.060 0.000 1.592 291 M HN 0.404 nan 8.290 nan 0.000 0.461 292 P HA 0.072 nan 4.420 nan 0.000 0.272 292 P C -1.337 175.964 177.300 0.003 0.000 1.223 292 P CA -0.119 62.983 63.100 0.003 0.000 0.784 292 P CB 0.299 31.967 31.700 -0.055 0.000 0.923 293 D N 0.764 121.211 120.400 0.079 0.000 2.488 293 D HA 0.194 4.834 4.640 0.000 0.000 0.238 293 D C -0.226 176.137 176.300 0.104 0.000 1.138 293 D CA 0.316 54.389 54.000 0.122 0.000 0.873 293 D CB 0.028 40.993 40.800 0.275 0.000 1.183 293 D HN 0.691 nan 8.370 nan 0.000 0.458 294 C N 0.463 119.847 119.300 0.141 0.000 3.216 294 C HA 0.761 5.221 4.460 0.000 0.000 0.346 294 C C -1.045 174.115 174.990 0.282 0.000 1.384 294 C CA -0.955 58.176 59.018 0.188 0.000 1.208 294 C CB 0.934 28.731 27.740 0.094 0.000 1.483 294 C HN 0.513 nan 8.230 nan 0.000 0.453 295 S N -0.555 115.299 115.700 0.256 0.000 2.568 295 S HA 0.973 5.443 4.470 0.000 0.000 0.293 295 S C -0.098 174.496 174.600 -0.010 0.000 1.089 295 S CA 0.144 58.472 58.200 0.213 0.000 0.945 295 S CB 1.879 65.223 63.200 0.239 0.000 1.077 295 S HN 1.676 nan 8.310 nan 0.000 0.485 296 G N -0.026 108.648 108.800 -0.211 0.000 2.672 296 G HA2 0.741 4.701 3.960 0.000 0.000 0.292 296 G HA3 0.741 4.701 3.960 0.000 0.000 0.292 296 G C -1.809 172.576 174.900 -0.859 0.000 1.375 296 G CA -0.683 43.950 45.100 -0.778 0.000 0.890 296 G HN 0.741 nan 8.290 nan 0.000 0.476 297 V N -0.686 118.587 119.914 -1.069 0.000 3.147 297 V HA 0.908 5.028 4.120 0.000 0.000 0.306 297 V C -1.110 174.553 176.094 -0.720 0.000 1.209 297 V CA -0.208 61.544 62.300 -0.913 0.000 1.023 297 V CB 2.071 33.378 31.823 -0.859 0.000 1.059 297 V HN 1.870 nan 8.190 nan 0.000 0.435 298 A N 5.025 127.557 122.820 -0.480 0.000 2.374 298 A HA 0.894 5.214 4.320 0.000 0.000 0.305 298 A C -1.498 176.012 177.584 -0.123 0.000 1.053 298 A CA -0.470 51.433 52.037 -0.223 0.000 0.726 298 A CB 1.521 20.419 19.000 -0.170 0.000 1.229 298 A HN 1.862 nan 8.150 nan 0.000 0.431 299 L N 0.921 122.158 121.223 0.023 0.000 2.401 299 L HA 0.897 5.237 4.340 0.000 0.000 0.266 299 L C 0.105 177.028 176.870 0.089 0.000 0.991 299 L CA -0.522 54.344 54.840 0.043 0.000 0.818 299 L CB 1.639 43.760 42.059 0.102 0.000 1.321 299 L HN 0.791 nan 8.230 nan 0.000 0.413 300 G N 2.556 111.390 108.800 0.056 0.000 2.494 300 G HA2 0.394 4.354 3.960 0.000 0.000 0.297 300 G HA3 0.394 4.354 3.960 0.000 0.000 0.297 300 G C 0.802 175.753 174.900 0.085 0.000 0.971 300 G CA -0.008 45.154 45.100 0.103 0.000 1.378 300 G HN 0.726 nan 8.290 nan 0.000 0.456 301 V N 2.862 122.842 119.914 0.111 0.000 2.282 301 V HA -0.229 3.891 4.120 0.000 0.000 0.249 301 V C 2.525 178.657 176.094 0.062 0.000 1.057 301 V CA 2.265 64.612 62.300 0.078 0.000 1.032 301 V CB -0.289 31.579 31.823 0.075 0.000 0.645 301 V HN 0.636 nan 8.190 nan 0.000 0.447 302 D N 0.026 120.474 120.400 0.081 0.000 2.106 302 D HA -0.215 4.425 4.640 0.000 0.000 0.191 302 D C 2.317 178.641 176.300 0.040 0.000 0.997 302 D CA 1.569 55.606 54.000 0.061 0.000 0.834 302 D CB -0.319 40.531 40.800 0.083 0.000 0.956 302 D HN 0.447 nan 8.370 nan 0.000 0.448 303 R N -0.003 120.511 120.500 0.023 0.000 2.152 303 R HA -0.086 4.254 4.340 0.000 0.000 0.232 303 R C 2.317 178.625 176.300 0.013 0.000 1.117 303 R CA 0.328 56.431 56.100 0.005 0.000 0.981 303 R CB -0.239 30.027 30.300 -0.057 0.000 0.870 303 R HN 0.135 nan 8.270 nan 0.000 0.451 304 L N 0.254 121.489 121.223 0.019 0.000 2.095 304 L HA -0.078 4.262 4.340 0.000 0.000 0.204 304 L C 2.009 178.894 176.870 0.025 0.000 1.080 304 L CA 1.373 56.226 54.840 0.022 0.000 0.759 304 L CB -0.130 41.938 42.059 0.015 0.000 0.914 304 L HN -0.132 nan 8.230 nan 0.000 0.439 305 V N -0.363 119.566 119.914 0.024 0.000 2.343 305 V HA -0.339 3.781 4.120 0.000 0.000 0.247 305 V C 2.566 178.674 176.094 0.023 0.000 1.051 305 V CA 2.133 64.445 62.300 0.020 0.000 1.036 305 V CB -0.558 31.276 31.823 0.019 0.000 0.654 305 V HN 0.563 nan 8.190 nan 0.000 0.451 306 M N -0.486 119.133 119.600 0.030 0.000 2.084 306 M HA -0.227 4.253 4.480 0.000 0.000 0.259 306 M C 2.204 178.525 176.300 0.036 0.000 1.072 306 M CA 2.184 57.506 55.300 0.037 0.000 1.107 306 M CB -0.267 32.370 32.600 0.062 0.000 1.299 306 M HN 0.242 nan 8.290 nan 0.000 0.413 307 L N 0.206 121.452 121.223 0.039 0.000 1.990 307 L HA -0.240 4.100 4.340 0.000 0.000 0.213 307 L C 2.765 179.666 176.870 0.051 0.000 1.072 307 L CA 1.566 56.433 54.840 0.045 0.000 0.755 307 L CB -1.152 40.961 42.059 0.091 0.000 0.889 307 L HN 0.482 nan 8.230 nan 0.000 0.432 308 A N -0.009 122.840 122.820 0.049 0.000 1.948 308 A HA -0.166 4.154 4.320 0.000 0.000 0.220 308 A C 1.987 179.587 177.584 0.026 0.000 1.177 308 A CA 1.628 53.688 52.037 0.038 0.000 0.636 308 A CB -0.721 18.292 19.000 0.022 0.000 0.815 308 A HN 0.473 nan 8.150 nan 0.000 0.449 309 L N -1.075 120.159 121.223 0.019 0.000 2.685 309 L HA 0.280 4.620 4.340 0.000 0.000 0.233 309 L C 1.410 178.286 176.870 0.009 0.000 1.173 309 L CA 0.213 55.060 54.840 0.011 0.000 0.961 309 L CB -0.653 41.409 42.059 0.005 0.000 1.217 309 L HN 0.500 nan 8.230 nan 0.000 0.478 310 G N 1.331 110.139 108.800 0.013 0.000 2.321 310 G HA2 -0.299 3.661 3.960 0.000 0.000 0.287 310 G HA3 -0.299 3.661 3.960 0.000 0.000 0.287 310 G C 0.464 175.367 174.900 0.006 0.000 1.018 310 G CA 0.406 45.510 45.100 0.007 0.000 0.855 310 G HN 0.578 nan 8.290 nan 0.000 0.507 311 A N -0.806 122.021 122.820 0.011 0.000 2.322 311 A HA 0.688 5.008 4.320 0.000 0.000 0.269 311 A C 1.286 178.881 177.584 0.019 0.000 1.094 311 A CA 0.265 52.306 52.037 0.007 0.000 0.807 311 A CB 0.484 19.486 19.000 0.004 0.000 1.047 311 A HN 0.270 nan 8.150 nan 0.000 0.487 312 E N 0.038 120.240 120.200 0.004 0.000 2.170 312 E HA -0.003 4.347 4.350 0.000 0.000 0.191 312 E C 0.766 177.353 176.600 -0.022 0.000 0.981 312 E CA 1.526 57.927 56.400 0.003 0.000 0.830 312 E CB -0.027 29.660 29.700 -0.021 0.000 0.775 312 E HN 0.850 nan 8.360 nan 0.000 0.470 313 T N -2.521 112.007 114.554 -0.043 0.000 2.901 313 T HA 0.340 4.690 4.350 0.000 0.000 0.293 313 T C 0.737 175.414 174.700 -0.038 0.000 1.084 313 T CA -0.788 61.253 62.100 -0.098 0.000 1.008 313 T CB 1.586 70.382 68.868 -0.120 0.000 1.170 313 T HN -0.109 nan 8.240 nan 0.000 0.509 314 L N 1.486 122.683 121.223 -0.043 0.000 2.201 314 L HA 0.252 4.592 4.340 0.000 0.000 0.212 314 L C 2.665 179.532 176.870 -0.005 0.000 1.105 314 L CA 2.182 57.026 54.840 0.006 0.000 0.775 314 L CB -1.040 41.029 42.059 0.016 0.000 0.913 314 L HN 0.958 nan 8.230 nan 0.000 0.440 315 A N -1.159 121.646 122.820 -0.024 0.000 2.066 315 A HA -0.148 4.172 4.320 0.000 0.000 0.218 315 A C 2.053 179.610 177.584 -0.045 0.000 1.157 315 A CA 1.251 53.272 52.037 -0.026 0.000 0.670 315 A CB -0.480 18.503 19.000 -0.028 0.000 0.804 315 A HN 0.583 nan 8.150 nan 0.000 0.453 316 E N -0.347 119.827 120.200 -0.043 0.000 2.418 316 E HA -0.054 4.296 4.350 0.000 0.000 0.197 316 E C 1.311 177.883 176.600 -0.047 0.000 1.026 316 E CA 1.123 57.492 56.400 -0.050 0.000 0.862 316 E CB 0.004 29.680 29.700 -0.039 0.000 0.799 316 E HN 0.643 nan 8.360 nan 0.000 0.518 317 V N -2.033 117.862 119.914 -0.033 0.000 3.477 317 V HA 0.324 4.444 4.120 0.000 0.000 0.297 317 V C 0.398 176.475 176.094 -0.029 0.000 1.433 317 V CA -0.324 61.961 62.300 -0.026 0.000 1.052 317 V CB -0.030 31.791 31.823 -0.003 0.000 0.895 317 V HN -0.026 nan 8.190 nan 0.000 0.438 318 I N 1.408 121.954 120.570 -0.040 0.000 2.362 318 I HA 0.638 4.808 4.170 0.000 0.000 0.289 318 I C 1.696 177.750 176.117 -0.105 0.000 0.994 318 I CA -0.160 61.119 61.300 -0.034 0.000 1.158 318 I CB 1.867 39.871 38.000 0.006 0.000 1.315 318 I HN 0.112 nan 8.210 nan 0.000 0.451 319 A N 6.504 129.245 122.820 -0.132 0.000 1.915 319 A HA -0.153 4.168 4.320 0.000 0.000 0.220 319 A C 0.546 177.708 177.584 -0.703 0.000 1.198 319 A CA 1.928 53.746 52.037 -0.365 0.000 0.647 319 A CB -0.245 18.648 19.000 -0.178 0.000 0.825 319 A HN 0.577 nan 8.150 nan 0.000 0.456 320 F N -0.484 119.473 119.950 0.012 0.000 2.941 320 F HA 0.321 4.848 4.527 0.000 0.000 0.359 320 F C 0.470 176.280 175.800 0.017 0.000 1.231 320 F CA -0.538 57.469 58.000 0.012 0.000 1.089 320 F CB 1.122 40.136 39.000 0.023 0.000 1.407 320 F HN 0.136 nan 8.300 nan 0.000 0.538 321 S N 0.251 116.034 115.700 0.139 0.000 2.589 321 S HA 0.244 4.714 4.470 0.000 0.000 0.265 321 S C 1.464 176.140 174.600 0.127 0.000 1.342 321 S CA -0.409 57.855 58.200 0.107 0.000 1.005 321 S CB 1.134 64.370 63.200 0.059 0.000 0.909 321 S HN 0.532 nan 8.310 nan 0.000 0.555 322 V N 0.065 120.045 119.914 0.110 0.000 2.277 322 V HA -0.328 3.792 4.120 0.000 0.000 0.253 322 V C 2.275 178.424 176.094 0.092 0.000 1.067 322 V CA 2.221 64.585 62.300 0.106 0.000 1.047 322 V CB -1.677 30.216 31.823 0.117 0.000 0.649 322 V HN 0.950 nan 8.190 nan 0.000 0.447 323 D N 2.606 123.054 120.400 0.080 0.000 2.133 323 D HA -0.283 4.357 4.640 0.000 0.000 0.192 323 D C 1.977 178.319 176.300 0.071 0.000 1.001 323 D CA 2.386 56.425 54.000 0.065 0.000 0.844 323 D CB -0.571 40.257 40.800 0.047 0.000 0.944 323 D HN 0.694 nan 8.370 nan 0.000 0.447 324 R N 0.654 121.214 120.500 0.099 0.000 2.468 324 R HA 0.608 4.948 4.340 0.000 0.000 0.280 324 R C 0.649 177.022 176.300 0.121 0.000 0.963 324 R CA -0.258 55.914 56.100 0.120 0.000 1.083 324 R CB 0.199 30.595 30.300 0.159 0.000 1.200 324 R HN 0.128 nan 8.270 nan 0.000 0.541 325 A N 0.000 122.879 122.820 0.098 0.000 2.254 325 A HA 0.000 4.320 4.320 0.000 0.000 0.244 325 A CA 0.000 52.059 52.037 0.037 0.000 0.836 325 A CB 0.000 19.049 19.000 0.081 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486