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 1rx0_1_A DATA FIRST_RESID 10 DATA SEQUENCE TSCIDPSMGL NEEQKEFQKV AFDFAAREMA PNMAEWDQKE LFPVDVMRKA DATA SEQUENCE AQLGFGGVYI QTDVGGSGLS RLDTSVIFEA LATGCTSTTA YISIHNMCAW DATA SEQUENCE MIDSFGNEEQ RHKFCPPLCT MEKFASYCLT EPGSGSDAAS LLTSAKKQGD DATA SEQUENCE HYILNGSKAF ISGAGESDIY VVMCRTGGPG PKGISCIVVE KGTPGLSFGK DATA SEQUENCE KEKKVGWNSQ PTRAVIFEDC AVPVANRIGS EGQGFLIAVR GLNGGRINIA DATA SEQUENCE SCSLGAAHAS VILTRDHLNV RKQFGEPLAS NQYLQFTLAD MATRLVAARL DATA SEQUENCE MVRNAAVALQ EERKDAVALC SMAKLFATDE CFAICNQALQ MHGGYGYLKD DATA SEQUENCE YAVQQYVRDS RVHQILEGSN EVMRILISRS LLQE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.698 174.700 -0.004 0.000 1.109 10 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 10 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 11 S N 0.817 116.517 115.700 -0.001 0.000 2.558 11 S HA 0.051 4.521 4.470 -0.000 0.000 0.288 11 S C 1.955 176.556 174.600 0.001 0.000 1.318 11 S CA 0.020 58.221 58.200 0.001 0.000 1.056 11 S CB -0.134 63.071 63.200 0.009 0.000 0.853 11 S HN 1.074 nan 8.310 nan 0.000 0.505 12 C N 4.246 123.544 119.300 -0.003 0.000 2.511 12 C HA 0.254 4.714 4.460 -0.000 0.000 0.277 12 C C 1.421 176.413 174.990 0.003 0.000 1.451 12 C CA 0.055 59.070 59.018 -0.005 0.000 1.735 12 C CB -2.104 25.629 27.740 -0.013 0.000 1.704 12 C HN 0.833 nan 8.230 nan 0.000 0.571 13 I N -2.461 118.117 120.570 0.013 0.000 3.817 13 I HA 0.315 4.484 4.170 -0.000 0.000 0.325 13 I C -0.199 175.977 176.117 0.097 0.000 1.550 13 I CA -0.350 60.975 61.300 0.041 0.000 1.100 13 I CB -0.523 37.475 38.000 -0.003 0.000 1.216 13 I HN -0.115 nan 8.210 nan 0.000 0.481 14 D N 5.231 125.661 120.400 0.050 0.000 2.502 14 D HA 0.029 4.669 4.640 -0.000 0.000 0.249 14 D C -1.160 175.146 176.300 0.010 0.000 1.188 14 D CA -1.572 52.446 54.000 0.030 0.000 0.890 14 D CB 1.237 42.038 40.800 0.002 0.000 1.140 14 D HN 0.248 nan 8.370 nan 0.000 0.505 15 P HA -0.062 nan 4.420 nan 0.000 0.241 15 P C 0.750 178.001 177.300 -0.081 0.000 1.191 15 P CA 0.384 63.426 63.100 -0.095 0.000 0.771 15 P CB 0.240 31.772 31.700 -0.280 0.000 0.929 16 S N -2.204 113.456 115.700 -0.067 0.000 2.492 16 S HA 0.134 4.603 4.470 -0.000 0.000 0.218 16 S C 1.172 175.749 174.600 -0.038 0.000 1.016 16 S CA -0.231 57.937 58.200 -0.054 0.000 0.916 16 S CB -0.660 62.507 63.200 -0.055 0.000 0.791 16 S HN -0.136 nan 8.310 nan 0.000 0.513 17 M N 2.352 121.934 119.600 -0.029 0.000 2.260 17 M HA 0.264 4.744 4.480 -0.000 0.000 0.348 17 M C 1.711 177.998 176.300 -0.023 0.000 1.342 17 M CA 1.403 56.690 55.300 -0.023 0.000 1.040 17 M CB -0.548 32.043 32.600 -0.016 0.000 1.810 17 M HN 0.672 nan 8.290 nan 0.000 0.453 18 G N 3.128 111.913 108.800 -0.024 0.000 2.258 18 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.233 18 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.233 18 G C 0.144 175.028 174.900 -0.027 0.000 1.006 18 G CA -0.219 44.867 45.100 -0.023 0.000 0.620 18 G HN 0.561 nan 8.290 nan 0.000 0.511 19 L N 1.752 122.956 121.223 -0.032 0.000 2.436 19 L HA 0.429 4.769 4.340 -0.000 0.000 0.265 19 L C 0.949 177.790 176.870 -0.048 0.000 1.168 19 L CA -0.516 54.302 54.840 -0.037 0.000 0.815 19 L CB 0.531 42.566 42.059 -0.039 0.000 1.109 19 L HN 0.546 nan 8.230 nan 0.000 0.462 20 N N 0.139 118.804 118.700 -0.058 0.000 2.408 20 N HA 0.053 4.793 4.740 -0.000 0.000 0.260 20 N C 0.483 175.931 175.510 -0.104 0.000 1.242 20 N CA -0.576 52.431 53.050 -0.071 0.000 0.959 20 N CB 0.503 38.950 38.487 -0.068 0.000 1.201 20 N HN 0.399 nan 8.380 nan 0.000 0.511 21 E N 0.042 120.180 120.200 -0.104 0.000 2.097 21 E HA -0.263 4.086 4.350 -0.000 0.000 0.196 21 E C 1.217 177.693 176.600 -0.208 0.000 1.000 21 E CA 1.252 57.579 56.400 -0.122 0.000 0.804 21 E CB -0.275 29.369 29.700 -0.094 0.000 0.740 21 E HN 0.839 nan 8.360 nan 0.000 0.454 22 E N 0.577 120.610 120.200 -0.279 0.000 2.077 22 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 22 E C 2.039 178.102 176.600 -0.894 0.000 0.989 22 E CA 1.045 57.114 56.400 -0.550 0.000 0.800 22 E CB 0.095 29.512 29.700 -0.471 0.000 0.746 22 E HN 0.308 nan 8.360 nan 0.000 0.452 23 Q N 0.027 119.531 119.800 -0.493 0.000 2.167 23 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 23 Q C 2.057 177.976 176.000 -0.135 0.000 0.970 23 Q CA 1.071 56.719 55.803 -0.257 0.000 0.855 23 Q CB 0.040 28.746 28.738 -0.054 0.000 0.911 23 Q HN 0.139 nan 8.270 nan 0.000 0.438 24 K N 0.469 120.784 120.400 -0.142 0.000 2.148 24 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 24 K C 1.961 178.535 176.600 -0.044 0.000 1.050 24 K CA 1.236 57.480 56.287 -0.071 0.000 0.942 24 K CB 0.071 32.529 32.500 -0.068 0.000 0.724 24 K HN 0.058 nan 8.250 nan 0.000 0.446 25 E N 0.849 120.977 120.200 -0.119 0.000 2.046 25 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 25 E C 1.577 178.254 176.600 0.128 0.000 0.982 25 E CA 1.356 57.731 56.400 -0.041 0.000 0.800 25 E CB -0.273 29.351 29.700 -0.125 0.000 0.756 25 E HN 0.293 nan 8.360 nan 0.000 0.449 26 F N 0.654 120.640 119.950 0.059 0.000 2.126 26 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 26 F C 2.759 178.621 175.800 0.104 0.000 1.096 26 F CA 1.125 59.181 58.000 0.093 0.000 1.255 26 F CB -0.262 38.771 39.000 0.055 0.000 0.997 26 F HN 0.208 nan 8.300 nan 0.000 0.479 27 Q N 1.102 121.055 119.800 0.255 0.000 2.084 27 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 27 Q C 2.118 178.234 176.000 0.194 0.000 0.978 27 Q CA 1.814 57.711 55.803 0.157 0.000 0.844 27 Q CB -0.063 28.712 28.738 0.063 0.000 0.898 27 Q HN 0.122 nan 8.270 nan 0.000 0.426 28 K N -0.199 120.307 120.400 0.176 0.000 2.026 28 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 28 K C 1.817 178.578 176.600 0.268 0.000 1.048 28 K CA 1.645 58.055 56.287 0.206 0.000 0.929 28 K CB -0.525 32.058 32.500 0.139 0.000 0.713 28 K HN 0.149 nan 8.250 nan 0.000 0.439 29 V N 0.985 121.060 119.914 0.268 0.000 2.295 29 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 29 V C 2.392 178.722 176.094 0.394 0.000 1.049 29 V CA 2.059 64.537 62.300 0.298 0.000 1.024 29 V CB -0.966 31.034 31.823 0.296 0.000 0.648 29 V HN 0.513 nan 8.190 nan 0.000 0.447 30 A N -0.602 122.463 122.820 0.409 0.000 1.898 30 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 30 A C 2.113 179.896 177.584 0.333 0.000 1.181 30 A CA 1.901 54.140 52.037 0.337 0.000 0.620 30 A CB -0.694 18.317 19.000 0.018 0.000 0.819 30 A HN 0.505 nan 8.150 nan 0.000 0.442 31 F N 1.381 121.428 119.950 0.161 0.000 2.102 31 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 31 F C 1.731 177.621 175.800 0.150 0.000 1.105 31 F CA 2.007 60.083 58.000 0.126 0.000 1.239 31 F CB -0.301 38.743 39.000 0.074 0.000 0.991 31 F HN 0.235 nan 8.300 nan 0.000 0.474 32 D N -0.144 120.327 120.400 0.120 0.000 2.123 32 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 32 D C 2.112 178.421 176.300 0.015 0.000 0.992 32 D CA 1.500 55.510 54.000 0.017 0.000 0.833 32 D CB -0.791 40.094 40.800 0.141 0.000 0.954 32 D HN 0.369 nan 8.370 nan 0.000 0.455 33 F N 1.508 121.480 119.950 0.036 0.000 2.102 33 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 33 F C 2.207 178.015 175.800 0.013 0.000 1.105 33 F CA 1.626 59.668 58.000 0.070 0.000 1.239 33 F CB -0.330 38.796 39.000 0.210 0.000 0.991 33 F HN -0.055 nan 8.300 nan 0.000 0.474 34 A N 0.488 123.350 122.820 0.071 0.000 1.883 34 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 34 A C 2.407 179.848 177.584 -0.239 0.000 1.186 34 A CA 2.025 54.029 52.037 -0.055 0.000 0.624 34 A CB -1.641 17.375 19.000 0.028 0.000 0.822 34 A HN 0.523 nan 8.150 nan 0.000 0.444 35 A N -0.707 121.884 122.820 -0.382 0.000 1.972 35 A HA -0.136 4.183 4.320 -0.000 0.000 0.219 35 A C 2.264 179.691 177.584 -0.261 0.000 1.169 35 A CA 1.761 53.576 52.037 -0.371 0.000 0.635 35 A CB -0.397 18.287 19.000 -0.526 0.000 0.810 35 A HN 0.582 nan 8.150 nan 0.000 0.446 36 R N -1.059 119.283 120.500 -0.262 0.000 2.090 36 R HA -0.005 4.335 4.340 -0.000 0.000 0.219 36 R C 1.309 177.439 176.300 -0.284 0.000 1.100 36 R CA 1.204 57.167 56.100 -0.228 0.000 0.991 36 R CB 0.032 30.229 30.300 -0.171 0.000 0.893 36 R HN 0.385 nan 8.270 nan 0.000 0.443 37 E N -0.619 119.310 120.200 -0.451 0.000 2.447 37 E HA 0.062 4.411 4.350 -0.000 0.000 0.204 37 E C 1.565 177.985 176.600 -0.301 0.000 0.977 37 E CA 0.475 56.605 56.400 -0.451 0.000 0.950 37 E CB 0.584 29.770 29.700 -0.857 0.000 0.975 37 E HN 0.392 nan 8.360 nan 0.000 0.496 38 M N -0.123 119.303 119.600 -0.290 0.000 2.906 38 M HA 0.231 4.711 4.480 -0.000 0.000 0.252 38 M C 2.354 178.452 176.300 -0.337 0.000 1.359 38 M CA 0.737 55.918 55.300 -0.199 0.000 1.239 38 M CB -0.056 32.575 32.600 0.051 0.000 1.229 38 M HN 0.012 nan 8.290 nan 0.000 0.547 39 A N 1.429 124.113 122.820 -0.225 0.000 1.892 39 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 39 A C -0.417 177.004 177.584 -0.270 0.000 1.188 39 A CA 1.855 53.774 52.037 -0.196 0.000 0.631 39 A CB -2.110 16.811 19.000 -0.131 0.000 0.822 39 A HN 0.314 nan 8.150 nan 0.000 0.447 40 P HA -0.056 nan 4.420 nan 0.000 0.222 40 P C 0.672 177.743 177.300 -0.382 0.000 1.147 40 P CA 1.023 63.958 63.100 -0.275 0.000 0.790 40 P CB 0.014 31.579 31.700 -0.224 0.000 0.780 41 N N -2.091 116.240 118.700 -0.614 0.000 2.220 41 N HA 0.126 4.865 4.740 -0.000 0.000 0.195 41 N C 1.412 176.206 175.510 -1.194 0.000 1.123 41 N CA -0.029 52.441 53.050 -0.968 0.000 0.874 41 N CB -0.260 37.412 38.487 -1.359 0.000 0.995 41 N HN 0.159 nan 8.380 nan 0.000 0.498 42 M N 1.426 120.538 119.600 -0.814 0.000 2.088 42 M HA -0.237 4.242 4.480 -0.000 0.000 0.256 42 M C 2.003 178.146 176.300 -0.263 0.000 1.071 42 M CA 1.972 57.002 55.300 -0.449 0.000 1.097 42 M CB -0.051 32.403 32.600 -0.244 0.000 1.315 42 M HN 0.154 nan 8.290 nan 0.000 0.406 43 A N -0.299 122.370 122.820 -0.252 0.000 1.908 43 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 43 A C 1.945 179.462 177.584 -0.112 0.000 1.181 43 A CA 2.182 54.125 52.037 -0.157 0.000 0.627 43 A CB -0.998 17.909 19.000 -0.155 0.000 0.818 43 A HN 0.769 nan 8.150 nan 0.000 0.445 44 E N -1.216 118.879 120.200 -0.175 0.000 2.047 44 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 44 E C 1.805 178.455 176.600 0.082 0.000 0.987 44 E CA 1.240 57.594 56.400 -0.077 0.000 0.799 44 E CB -0.218 29.410 29.700 -0.119 0.000 0.752 44 E HN 0.764 nan 8.360 nan 0.000 0.449 45 W N 1.428 122.704 121.300 -0.039 0.000 2.338 45 W HA -0.139 4.520 4.660 -0.000 0.000 0.304 45 W C 2.038 178.545 176.519 -0.020 0.000 1.212 45 W CA 1.309 58.634 57.345 -0.033 0.000 1.264 45 W CB -1.305 28.130 29.460 -0.043 0.000 1.142 45 W HN 0.328 nan 8.180 nan 0.000 0.512 46 D N -0.283 120.239 120.400 0.202 0.000 2.097 46 D HA -0.229 4.411 4.640 -0.000 0.000 0.197 46 D C 2.057 178.402 176.300 0.075 0.000 0.984 46 D CA 1.748 55.819 54.000 0.119 0.000 0.826 46 D CB -0.108 40.731 40.800 0.066 0.000 0.973 46 D HN -0.073 nan 8.370 nan 0.000 0.460 47 Q N 0.529 120.358 119.800 0.049 0.000 2.079 47 Q HA -0.048 4.291 4.340 -0.000 0.000 0.200 47 Q C 1.454 177.477 176.000 0.039 0.000 0.974 47 Q CA 1.616 57.436 55.803 0.028 0.000 0.840 47 Q CB 0.057 28.799 28.738 0.007 0.000 0.898 47 Q HN 0.231 nan 8.270 nan 0.000 0.430 48 K N 0.115 120.551 120.400 0.061 0.000 2.404 48 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 48 K C -0.615 176.018 176.600 0.055 0.000 1.023 48 K CA 0.296 56.616 56.287 0.056 0.000 1.094 48 K CB 0.462 33.002 32.500 0.067 0.000 0.841 48 K HN 0.198 nan 8.250 nan 0.000 0.523 49 E N 1.228 121.470 120.200 0.070 0.000 2.271 49 E HA -0.201 4.149 4.350 -0.000 0.000 0.223 49 E C -1.028 175.590 176.600 0.030 0.000 1.223 49 E CA 0.165 56.596 56.400 0.053 0.000 0.704 49 E CB -1.473 28.244 29.700 0.029 0.000 1.194 49 E HN 0.321 nan 8.360 nan 0.000 0.375 50 L N 0.730 121.980 121.223 0.046 0.000 2.289 50 L HA 0.455 4.794 4.340 -0.000 0.000 0.285 50 L C 0.333 177.112 176.870 -0.152 0.000 1.049 50 L CA -0.636 54.189 54.840 -0.026 0.000 0.804 50 L CB 0.696 42.766 42.059 0.019 0.000 1.195 50 L HN 0.129 nan 8.230 nan 0.000 0.428 51 F N 5.950 125.689 119.950 -0.352 0.000 2.405 51 F HA 0.277 4.804 4.527 -0.000 0.000 0.358 51 F C -1.361 174.099 175.800 -0.568 0.000 1.151 51 F CA -1.880 55.822 58.000 -0.496 0.000 1.161 51 F CB 0.869 39.578 39.000 -0.485 0.000 1.245 51 F HN 0.320 nan 8.300 nan 0.000 0.545 52 P HA -0.032 nan 4.420 nan 0.000 0.238 52 P C 1.036 177.897 177.300 -0.731 0.000 1.729 52 P CA 0.302 62.798 63.100 -1.007 0.000 1.055 52 P CB 0.318 30.938 31.700 -1.800 0.000 1.980 53 V N 1.362 120.926 119.914 -0.583 0.000 2.252 53 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 53 V C 2.081 178.130 176.094 -0.076 0.000 1.056 53 V CA 2.300 64.406 62.300 -0.324 0.000 1.022 53 V CB -0.826 30.934 31.823 -0.105 0.000 0.641 53 V HN 0.275 nan 8.190 nan 0.000 0.445 54 D N -0.167 120.196 120.400 -0.063 0.000 2.104 54 D HA -0.138 4.501 4.640 -0.000 0.000 0.194 54 D C 2.122 178.453 176.300 0.052 0.000 0.994 54 D CA 1.405 55.414 54.000 0.015 0.000 0.830 54 D CB -0.461 40.356 40.800 0.028 0.000 0.959 54 D HN 0.330 nan 8.370 nan 0.000 0.452 55 V N 0.759 120.696 119.914 0.037 0.000 2.427 55 V HA -0.191 3.928 4.120 -0.000 0.000 0.248 55 V C 2.447 178.668 176.094 0.213 0.000 1.051 55 V CA 1.165 63.564 62.300 0.165 0.000 1.048 55 V CB -0.353 31.603 31.823 0.222 0.000 0.666 55 V HN 0.222 nan 8.190 nan 0.000 0.456 56 M N -0.808 118.814 119.600 0.037 0.000 2.159 56 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 56 M C 2.401 178.750 176.300 0.081 0.000 1.063 56 M CA 1.696 57.036 55.300 0.066 0.000 1.110 56 M CB -0.430 32.162 32.600 -0.013 0.000 1.374 56 M HN 0.211 nan 8.290 nan 0.000 0.411 57 R N 0.132 120.680 120.500 0.079 0.000 2.115 57 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 57 R C 2.076 178.386 176.300 0.016 0.000 1.111 57 R CA 0.971 57.084 56.100 0.022 0.000 0.976 57 R CB -0.082 30.235 30.300 0.028 0.000 0.870 57 R HN 0.366 nan 8.270 nan 0.000 0.445 58 K N 0.156 120.612 120.400 0.094 0.000 2.103 58 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 58 K C 2.081 178.647 176.600 -0.057 0.000 1.052 58 K CA 1.110 57.468 56.287 0.119 0.000 0.945 58 K CB -0.000 32.690 32.500 0.317 0.000 0.722 58 K HN 0.112 nan 8.250 nan 0.000 0.443 59 A N 1.547 124.297 122.820 -0.116 0.000 1.930 59 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 59 A C 2.347 179.724 177.584 -0.345 0.000 1.175 59 A CA 1.748 53.478 52.037 -0.512 0.000 0.627 59 A CB -0.560 18.351 19.000 -0.148 0.000 0.815 59 A HN 0.313 nan 8.150 nan 0.000 0.443 60 A N -0.726 121.996 122.820 -0.164 0.000 1.972 60 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 60 A C 2.051 179.510 177.584 -0.209 0.000 1.169 60 A CA 1.537 53.485 52.037 -0.148 0.000 0.635 60 A CB -0.510 18.425 19.000 -0.107 0.000 0.810 60 A HN 0.656 nan 8.150 nan 0.000 0.446 61 Q N -0.654 119.025 119.800 -0.202 0.000 2.291 61 Q HA 0.006 4.346 4.340 -0.000 0.000 0.205 61 Q C 1.556 177.394 176.000 -0.271 0.000 0.970 61 Q CA 0.919 56.613 55.803 -0.181 0.000 0.876 61 Q CB -0.207 28.463 28.738 -0.113 0.000 0.935 61 Q HN 0.674 nan 8.270 nan 0.000 0.455 62 L N -1.334 119.608 121.223 -0.468 0.000 2.558 62 L HA 0.131 4.471 4.340 -0.000 0.000 0.225 62 L C 1.074 177.494 176.870 -0.750 0.000 1.128 62 L CA 0.501 54.949 54.840 -0.654 0.000 0.868 62 L CB 0.237 41.693 42.059 -1.005 0.000 1.006 62 L HN 0.398 nan 8.230 nan 0.000 0.454 63 G N -0.885 107.573 108.800 -0.570 0.000 2.154 63 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.186 63 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.186 63 G C 0.447 175.249 174.900 -0.162 0.000 1.000 63 G CA -0.340 44.552 45.100 -0.347 0.000 0.664 63 G HN 0.344 nan 8.290 nan 0.000 0.513 64 F N 0.915 120.781 119.950 -0.141 0.000 2.765 64 F HA 0.285 4.812 4.527 -0.000 0.000 0.302 64 F C 2.359 178.154 175.800 -0.009 0.000 1.111 64 F CA 0.201 58.151 58.000 -0.083 0.000 1.359 64 F CB 0.571 39.512 39.000 -0.098 0.000 1.097 64 F HN 0.259 nan 8.300 nan 0.000 0.577 65 G N 0.104 108.967 108.800 0.105 0.000 2.494 65 G HA2 0.106 4.066 3.960 -0.000 0.000 0.216 65 G HA3 0.106 4.066 3.960 -0.000 0.000 0.216 65 G C 1.100 176.077 174.900 0.128 0.000 1.140 65 G CA 0.646 45.809 45.100 0.105 0.000 0.801 65 G HN 0.367 nan 8.290 nan 0.000 0.536 66 G N 0.010 108.830 108.800 0.034 0.000 4.566 66 G HA2 0.380 4.339 3.960 -0.000 0.000 0.276 66 G HA3 0.380 4.339 3.960 -0.000 0.000 0.276 66 G C 0.746 175.600 174.900 -0.076 0.000 1.248 66 G CA 0.021 45.086 45.100 -0.059 0.000 0.858 66 G HN 0.023 nan 8.290 nan 0.000 0.549 67 V N 0.434 120.332 119.914 -0.027 0.000 2.250 67 V HA -0.228 3.891 4.120 -0.000 0.000 0.250 67 V C 1.829 177.936 176.094 0.022 0.000 1.060 67 V CA 2.277 64.574 62.300 -0.004 0.000 1.030 67 V CB -0.797 31.016 31.823 -0.017 0.000 0.643 67 V HN 0.807 nan 8.190 nan 0.000 0.445 68 Y N -1.697 118.574 120.300 -0.048 0.000 2.751 68 Y HA 0.642 5.192 4.550 -0.000 0.000 0.289 68 Y C 0.191 176.137 175.900 0.077 0.000 1.110 68 Y CA -1.158 56.931 58.100 -0.019 0.000 1.251 68 Y CB -0.258 38.166 38.460 -0.061 0.000 1.178 68 Y HN -0.017 nan 8.280 nan 0.000 0.540 69 I N 1.794 122.316 120.570 -0.080 0.000 2.488 69 I HA 0.203 4.373 4.170 -0.000 0.000 0.299 69 I C 0.397 176.493 176.117 -0.035 0.000 0.984 69 I CA -1.167 60.091 61.300 -0.071 0.000 1.250 69 I CB 1.445 39.366 38.000 -0.133 0.000 1.389 69 I HN 0.378 nan 8.210 nan 0.000 0.488 70 Q N 2.017 121.791 119.800 -0.043 0.000 2.349 70 Q HA 0.006 4.346 4.340 -0.000 0.000 0.287 70 Q C 1.177 177.144 176.000 -0.055 0.000 1.044 70 Q CA 0.253 56.030 55.803 -0.043 0.000 0.918 70 Q CB 0.807 29.508 28.738 -0.062 0.000 1.242 70 Q HN 0.797 nan 8.270 nan 0.000 0.405 71 T N -1.785 112.747 114.554 -0.036 0.000 2.962 71 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 71 T C 1.076 175.754 174.700 -0.038 0.000 1.088 71 T CA 1.280 63.359 62.100 -0.035 0.000 1.127 71 T CB -0.078 68.779 68.868 -0.019 0.000 0.883 71 T HN 0.740 nan 8.240 nan 0.000 0.493 72 D N 2.358 122.734 120.400 -0.040 0.000 2.350 72 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 72 D C 1.604 177.855 176.300 -0.082 0.000 0.968 72 D CA 0.994 54.980 54.000 -0.023 0.000 0.894 72 D CB -0.461 40.346 40.800 0.011 0.000 0.909 72 D HN 0.589 nan 8.370 nan 0.000 0.520 73 V N -4.648 115.177 119.914 -0.147 0.000 3.176 73 V HA 0.693 4.813 4.120 -0.000 0.000 0.332 73 V C 1.321 177.346 176.094 -0.114 0.000 1.414 73 V CA -0.033 62.142 62.300 -0.207 0.000 1.133 73 V CB 0.001 31.645 31.823 -0.298 0.000 1.088 73 V HN 0.305 nan 8.190 nan 0.000 0.473 74 G N -0.468 108.286 108.800 -0.077 0.000 2.176 74 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.232 74 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.232 74 G C 0.652 175.513 174.900 -0.065 0.000 0.986 74 G CA 0.005 45.068 45.100 -0.061 0.000 0.643 74 G HN 1.352 nan 8.290 nan 0.000 0.522 75 G N -0.283 108.475 108.800 -0.071 0.000 2.621 75 G HA2 0.492 4.452 3.960 -0.000 0.000 0.271 75 G HA3 0.492 4.452 3.960 -0.000 0.000 0.271 75 G C 0.998 175.862 174.900 -0.061 0.000 1.236 75 G CA 0.850 45.908 45.100 -0.069 0.000 0.958 75 G HN 0.644 nan 8.290 nan 0.000 0.512 76 S N -0.921 114.741 115.700 -0.063 0.000 2.517 76 S HA 0.249 4.718 4.470 -0.000 0.000 0.214 76 S C 1.787 176.359 174.600 -0.048 0.000 0.991 76 S CA 0.712 58.869 58.200 -0.072 0.000 0.906 76 S CB 0.356 63.490 63.200 -0.111 0.000 0.789 76 S HN 1.797 nan 8.310 nan 0.000 0.513 77 G N 2.120 110.907 108.800 -0.021 0.000 2.283 77 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.280 77 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.280 77 G C 0.008 174.922 174.900 0.024 0.000 1.029 77 G CA 0.309 45.417 45.100 0.013 0.000 0.840 77 G HN 0.452 nan 8.290 nan 0.000 0.505 78 L N 0.215 121.440 121.223 0.004 0.000 2.454 78 L HA 0.588 4.928 4.340 -0.000 0.000 0.256 78 L C 1.509 178.394 176.870 0.025 0.000 1.136 78 L CA -0.264 54.570 54.840 -0.010 0.000 0.804 78 L CB 1.057 43.027 42.059 -0.149 0.000 1.181 78 L HN 0.422 nan 8.230 nan 0.000 0.469 79 S N 0.244 115.952 115.700 0.012 0.000 2.655 79 S HA 0.270 4.740 4.470 -0.000 0.000 0.265 79 S C 1.074 175.610 174.600 -0.107 0.000 1.240 79 S CA -0.741 57.447 58.200 -0.020 0.000 0.986 79 S CB 1.101 64.301 63.200 -0.000 0.000 0.985 79 S HN 0.493 nan 8.310 nan 0.000 0.562 80 R N -0.359 120.051 120.500 -0.150 0.000 2.081 80 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 80 R C 2.078 178.267 176.300 -0.184 0.000 1.131 80 R CA 0.954 56.908 56.100 -0.243 0.000 0.960 80 R CB -1.713 28.455 30.300 -0.220 0.000 0.856 80 R HN 0.667 nan 8.270 nan 0.000 0.436 81 L N 1.781 122.940 121.223 -0.107 0.000 2.056 81 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 81 L C 1.411 178.245 176.870 -0.060 0.000 1.078 81 L CA 1.872 56.669 54.840 -0.073 0.000 0.749 81 L CB -0.604 41.433 42.059 -0.037 0.000 0.901 81 L HN 0.012 nan 8.230 nan 0.000 0.433 82 D N -0.890 119.493 120.400 -0.028 0.000 2.104 82 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 82 D C 2.014 178.232 176.300 -0.136 0.000 0.994 82 D CA 2.001 56.016 54.000 0.026 0.000 0.830 82 D CB -0.370 40.471 40.800 0.068 0.000 0.959 82 D HN 0.370 nan 8.370 nan 0.000 0.452 83 T N 0.073 114.479 114.554 -0.247 0.000 2.746 83 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 83 T C 2.041 176.451 174.700 -0.484 0.000 1.039 83 T CA 1.570 63.384 62.100 -0.476 0.000 1.142 83 T CB -0.305 68.263 68.868 -0.500 0.000 0.866 83 T HN 0.080 nan 8.240 nan 0.000 0.444 84 S N 0.463 116.012 115.700 -0.253 0.000 2.368 84 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 84 S C 2.169 176.723 174.600 -0.077 0.000 1.030 84 S CA 1.174 59.306 58.200 -0.115 0.000 0.999 84 S CB -0.547 62.609 63.200 -0.074 0.000 0.844 84 S HN 0.289 nan 8.310 nan 0.000 0.459 85 V N 1.818 121.682 119.914 -0.083 0.000 2.343 85 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 85 V C 2.276 178.336 176.094 -0.058 0.000 1.051 85 V CA 1.965 64.240 62.300 -0.041 0.000 1.036 85 V CB -0.592 31.234 31.823 0.004 0.000 0.654 85 V HN 0.514 nan 8.190 nan 0.000 0.451 86 I N -1.058 119.416 120.570 -0.161 0.000 2.202 86 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 86 I C 2.309 178.340 176.117 -0.144 0.000 1.091 86 I CA 1.867 63.013 61.300 -0.256 0.000 1.368 86 I CB -0.390 37.306 38.000 -0.506 0.000 1.058 86 I HN 0.219 nan 8.210 nan 0.000 0.410 87 F N 0.835 120.693 119.950 -0.153 0.000 2.216 87 F HA -0.235 4.291 4.527 -0.000 0.000 0.300 87 F C 2.669 178.442 175.800 -0.045 0.000 1.085 87 F CA 0.972 58.906 58.000 -0.109 0.000 1.326 87 F CB -0.213 38.738 39.000 -0.081 0.000 1.027 87 F HN 0.184 nan 8.300 nan 0.000 0.497 88 E N 1.053 121.343 120.200 0.149 0.000 2.077 88 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 88 E C 2.266 178.917 176.600 0.085 0.000 0.989 88 E CA 1.110 57.566 56.400 0.093 0.000 0.800 88 E CB -0.114 29.609 29.700 0.038 0.000 0.746 88 E HN 0.319 nan 8.360 nan 0.000 0.452 89 A N 1.103 123.971 122.820 0.079 0.000 1.898 89 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 89 A C 2.230 179.934 177.584 0.200 0.000 1.181 89 A CA 1.008 53.136 52.037 0.152 0.000 0.620 89 A CB -0.588 18.505 19.000 0.155 0.000 0.819 89 A HN 0.323 nan 8.150 nan 0.000 0.442 90 L N -0.760 120.544 121.223 0.136 0.000 2.141 90 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 90 L C 2.971 179.943 176.870 0.169 0.000 1.094 90 L CA 0.892 55.825 54.840 0.154 0.000 0.763 90 L CB -0.488 41.636 42.059 0.108 0.000 0.908 90 L HN 0.434 nan 8.230 nan 0.000 0.437 91 A N 0.076 122.989 122.820 0.155 0.000 2.125 91 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 91 A C 2.356 180.057 177.584 0.195 0.000 1.156 91 A CA 1.878 54.014 52.037 0.165 0.000 0.671 91 A CB -0.806 18.285 19.000 0.150 0.000 0.794 91 A HN 0.541 nan 8.150 nan 0.000 0.459 92 T N -3.554 111.111 114.554 0.186 0.000 2.995 92 T HA 0.120 4.470 4.350 -0.000 0.000 0.269 92 T C 1.694 176.559 174.700 0.275 0.000 1.091 92 T CA 1.398 63.619 62.100 0.202 0.000 1.128 92 T CB -0.259 68.781 68.868 0.287 0.000 0.891 92 T HN 0.312 nan 8.240 nan 0.000 0.492 93 G N -0.106 108.815 108.800 0.203 0.000 2.447 93 G HA2 0.162 4.122 3.960 -0.000 0.000 0.211 93 G HA3 0.162 4.122 3.960 -0.000 0.000 0.211 93 G C 0.444 175.435 174.900 0.153 0.000 1.184 93 G CA 0.637 45.813 45.100 0.125 0.000 0.813 93 G HN 0.687 nan 8.290 nan 0.000 0.540 94 C N 0.306 119.732 119.300 0.209 0.000 2.833 94 C HA 0.567 5.027 4.460 -0.000 0.000 0.383 94 C C 1.606 176.723 174.990 0.211 0.000 1.058 94 C CA -0.044 59.104 59.018 0.217 0.000 1.259 94 C CB 0.432 28.343 27.740 0.285 0.000 1.726 94 C HN 0.290 nan 8.230 nan 0.000 0.484 95 T N 1.867 116.574 114.554 0.255 0.000 2.777 95 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 95 T C 2.024 176.783 174.700 0.097 0.000 1.040 95 T CA 2.125 64.368 62.100 0.239 0.000 1.141 95 T CB -0.037 69.048 68.868 0.361 0.000 0.868 95 T HN 0.841 nan 8.240 nan 0.000 0.444 96 S N 0.792 116.525 115.700 0.054 0.000 2.353 96 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 96 S C 2.218 176.644 174.600 -0.290 0.000 1.035 96 S CA 2.112 60.168 58.200 -0.241 0.000 1.025 96 S CB -0.860 62.332 63.200 -0.015 0.000 0.902 96 S HN 0.536 nan 8.310 nan 0.000 0.440 97 T N 1.200 115.715 114.554 -0.065 0.000 2.746 97 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 97 T C 1.942 176.594 174.700 -0.079 0.000 1.039 97 T CA 1.842 63.907 62.100 -0.059 0.000 1.142 97 T CB -0.920 67.965 68.868 0.028 0.000 0.866 97 T HN 0.524 nan 8.240 nan 0.000 0.444 98 T N 1.995 116.508 114.554 -0.068 0.000 2.746 98 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 98 T C 2.415 176.898 174.700 -0.362 0.000 1.039 98 T CA 1.099 63.108 62.100 -0.151 0.000 1.142 98 T CB -0.517 68.317 68.868 -0.056 0.000 0.866 98 T HN 0.433 nan 8.240 nan 0.000 0.444 99 A N 0.651 123.250 122.820 -0.367 0.000 1.902 99 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 99 A C 2.100 179.380 177.584 -0.505 0.000 1.181 99 A CA 1.620 53.354 52.037 -0.505 0.000 0.623 99 A CB -0.999 17.552 19.000 -0.748 0.000 0.818 99 A HN 0.601 nan 8.150 nan 0.000 0.443 100 Y N 0.509 120.512 120.300 -0.496 0.000 2.200 100 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 100 Y C 1.939 177.755 175.900 -0.141 0.000 1.137 100 Y CA 1.539 59.476 58.100 -0.271 0.000 1.163 100 Y CB -0.318 38.039 38.460 -0.171 0.000 0.988 100 Y HN 0.264 nan 8.280 nan 0.000 0.518 101 I N -0.700 119.640 120.570 -0.383 0.000 2.264 101 I HA -0.353 3.817 4.170 -0.000 0.000 0.248 101 I C 2.783 178.688 176.117 -0.353 0.000 1.111 101 I CA 1.765 62.876 61.300 -0.316 0.000 1.382 101 I CB -0.623 37.291 38.000 -0.143 0.000 1.060 101 I HN 0.274 nan 8.210 nan 0.000 0.418 102 S N 0.998 116.335 115.700 -0.604 0.000 2.368 102 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 102 S C 2.043 176.513 174.600 -0.217 0.000 1.030 102 S CA 1.182 59.048 58.200 -0.557 0.000 0.999 102 S CB -0.249 62.493 63.200 -0.763 0.000 0.844 102 S HN 0.336 nan 8.310 nan 0.000 0.459 103 I N 0.702 121.103 120.570 -0.280 0.000 2.226 103 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 103 I C 2.462 178.480 176.117 -0.164 0.000 1.100 103 I CA 1.803 63.000 61.300 -0.172 0.000 1.374 103 I CB -0.584 37.350 38.000 -0.110 0.000 1.057 103 I HN 0.479 nan 8.210 nan 0.000 0.413 104 H N 1.473 120.285 119.070 -0.430 0.000 2.319 104 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 104 H C 2.091 177.346 175.328 -0.121 0.000 1.092 104 H CA 2.099 57.981 56.048 -0.276 0.000 1.302 104 H CB -0.103 29.454 29.762 -0.341 0.000 1.373 104 H HN 0.226 nan 8.280 nan 0.000 0.497 105 N N -0.069 118.602 118.700 -0.049 0.000 2.149 105 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 105 N C 2.114 177.548 175.510 -0.127 0.000 1.019 105 N CA 1.488 54.481 53.050 -0.095 0.000 0.857 105 N CB -0.218 38.329 38.487 0.099 0.000 0.997 105 N HN 0.485 nan 8.380 nan 0.000 0.426 106 M N 0.534 120.136 119.600 0.004 0.000 2.117 106 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 106 M C 2.198 178.547 176.300 0.082 0.000 1.065 106 M CA 1.394 56.747 55.300 0.089 0.000 1.114 106 M CB -0.077 32.509 32.600 -0.022 0.000 1.361 106 M HN 0.164 nan 8.290 nan 0.000 0.408 107 C N 0.617 119.895 119.300 -0.037 0.000 2.432 107 C HA -0.098 4.361 4.460 -0.000 0.000 0.277 107 C C 3.012 177.975 174.990 -0.046 0.000 1.249 107 C CA 1.130 60.136 59.018 -0.021 0.000 1.725 107 C CB -1.546 26.163 27.740 -0.053 0.000 2.028 107 C HN 0.747 nan 8.230 nan 0.000 0.477 108 A N -0.995 121.736 122.820 -0.148 0.000 1.933 108 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 108 A C 1.930 179.477 177.584 -0.062 0.000 1.175 108 A CA 1.557 53.507 52.037 -0.146 0.000 0.628 108 A CB -0.959 17.898 19.000 -0.238 0.000 0.814 108 A HN 0.802 nan 8.150 nan 0.000 0.444 109 W N 0.407 121.582 121.300 -0.208 0.000 2.363 109 W HA -0.170 4.489 4.660 -0.000 0.000 0.296 109 W C 2.088 178.598 176.519 -0.015 0.000 1.212 109 W CA 2.056 59.318 57.345 -0.139 0.000 1.260 109 W CB -0.222 29.199 29.460 -0.065 0.000 1.131 109 W HN 0.288 nan 8.180 nan 0.000 0.530 110 M N -0.138 119.528 119.600 0.110 0.000 2.117 110 M HA -0.219 4.261 4.480 -0.000 0.000 0.262 110 M C 2.013 178.297 176.300 -0.026 0.000 1.065 110 M CA 1.869 57.195 55.300 0.043 0.000 1.114 110 M CB -0.729 31.988 32.600 0.194 0.000 1.361 110 M HN 0.016 nan 8.290 nan 0.000 0.408 111 I N -0.005 120.543 120.570 -0.036 0.000 2.202 111 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 111 I C 2.169 178.232 176.117 -0.091 0.000 1.091 111 I CA 1.298 62.589 61.300 -0.016 0.000 1.368 111 I CB -0.522 37.490 38.000 0.019 0.000 1.058 111 I HN 0.283 nan 8.210 nan 0.000 0.410 112 D N 0.671 120.963 120.400 -0.180 0.000 2.117 112 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 112 D C 2.142 178.224 176.300 -0.364 0.000 0.987 112 D CA 1.549 55.407 54.000 -0.236 0.000 0.829 112 D CB 0.130 40.793 40.800 -0.229 0.000 0.961 112 D HN 0.124 nan 8.370 nan 0.000 0.460 113 S N -1.498 113.814 115.700 -0.646 0.000 2.446 113 S HA 0.066 4.535 4.470 -0.000 0.000 0.225 113 S C 1.097 175.156 174.600 -0.902 0.000 1.016 113 S CA 0.336 57.974 58.200 -0.938 0.000 0.943 113 S CB -0.037 62.128 63.200 -1.725 0.000 0.786 113 S HN 0.296 nan 8.310 nan 0.000 0.508 114 F N 0.941 120.710 119.950 -0.301 0.000 2.746 114 F HA 0.391 4.918 4.527 -0.000 0.000 0.313 114 F C 1.471 177.214 175.800 -0.096 0.000 1.095 114 F CA -0.634 57.261 58.000 -0.175 0.000 1.224 114 F CB -0.275 38.628 39.000 -0.161 0.000 1.060 114 F HN 0.099 nan 8.300 nan 0.000 0.584 115 G N 0.603 109.437 108.800 0.057 0.000 2.562 115 G HA2 0.324 4.284 3.960 -0.000 0.000 0.275 115 G HA3 0.324 4.284 3.960 -0.000 0.000 0.275 115 G C -0.273 174.651 174.900 0.040 0.000 1.196 115 G CA -0.543 44.598 45.100 0.067 0.000 0.908 115 G HN 0.251 nan 8.290 nan 0.000 0.524 116 N N -0.681 118.054 118.700 0.057 0.000 2.405 116 N HA 0.159 4.898 4.740 -0.000 0.000 0.269 116 N C 0.949 176.491 175.510 0.053 0.000 1.249 116 N CA -0.624 52.453 53.050 0.044 0.000 0.974 116 N CB 0.778 39.292 38.487 0.045 0.000 1.204 116 N HN 0.349 nan 8.380 nan 0.000 0.565 117 E N -0.113 120.123 120.200 0.059 0.000 2.085 117 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 117 E C 1.245 177.933 176.600 0.148 0.000 0.994 117 E CA 1.421 57.893 56.400 0.120 0.000 0.801 117 E CB -0.266 29.479 29.700 0.074 0.000 0.743 117 E HN 0.623 nan 8.360 nan 0.000 0.453 118 E N 0.904 121.139 120.200 0.058 0.000 2.051 118 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 118 E C 2.157 178.753 176.600 -0.007 0.000 0.991 118 E CA 1.079 57.489 56.400 0.016 0.000 0.799 118 E CB -0.249 29.444 29.700 -0.013 0.000 0.748 118 E HN 0.324 nan 8.360 nan 0.000 0.449 119 Q N -0.107 119.709 119.800 0.027 0.000 2.084 119 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 119 Q C 2.275 178.319 176.000 0.074 0.000 0.978 119 Q CA 1.278 57.120 55.803 0.065 0.000 0.844 119 Q CB -0.115 28.741 28.738 0.196 0.000 0.898 119 Q HN 0.169 nan 8.270 nan 0.000 0.426 120 R N -0.356 120.174 120.500 0.051 0.000 2.073 120 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 120 R C 1.839 178.061 176.300 -0.131 0.000 1.134 120 R CA 1.532 57.608 56.100 -0.039 0.000 0.952 120 R CB -0.307 29.929 30.300 -0.108 0.000 0.850 120 R HN 0.398 nan 8.270 nan 0.000 0.433 121 H N -0.156 118.882 119.070 -0.052 0.000 2.529 121 H HA 0.030 4.585 4.556 -0.000 0.000 0.277 121 H C 1.866 177.132 175.328 -0.104 0.000 0.999 121 H CA 0.965 56.974 56.048 -0.065 0.000 1.256 121 H CB 0.241 29.966 29.762 -0.062 0.000 1.402 121 H HN 0.125 nan 8.280 nan 0.000 0.566 122 K N 0.008 120.346 120.400 -0.102 0.000 2.099 122 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 122 K C 1.034 177.470 176.600 -0.273 0.000 1.047 122 K CA 0.853 56.968 56.287 -0.286 0.000 0.963 122 K CB 0.092 32.239 32.500 -0.590 0.000 0.759 122 K HN 0.213 nan 8.250 nan 0.000 0.451 123 F N 0.401 120.353 119.950 0.003 0.000 2.317 123 F HA -0.058 4.469 4.527 -0.000 0.000 0.293 123 F C 2.492 178.266 175.800 -0.044 0.000 1.085 123 F CA -0.057 57.937 58.000 -0.010 0.000 1.390 123 F CB -0.098 38.900 39.000 -0.003 0.000 1.077 123 F HN 0.099 nan 8.300 nan 0.000 0.517 124 C N 0.577 119.938 119.300 0.102 0.000 2.453 124 C HA -0.085 4.374 4.460 -0.000 0.000 0.277 124 C C 0.028 175.002 174.990 -0.027 0.000 1.262 124 C CA 0.707 59.723 59.018 -0.004 0.000 1.718 124 C CB -1.710 25.985 27.740 -0.076 0.000 2.031 124 C HN 0.257 nan 8.230 nan 0.000 0.480 125 P HA -0.122 nan 4.420 nan 0.000 0.214 125 P C -1.255 176.034 177.300 -0.018 0.000 1.163 125 P CA 2.440 65.521 63.100 -0.032 0.000 0.889 125 P CB -1.186 30.500 31.700 -0.023 0.000 0.790 126 P HA -0.082 nan 4.420 nan 0.000 0.221 126 P C 1.530 178.823 177.300 -0.012 0.000 1.150 126 P CA 1.269 64.367 63.100 -0.003 0.000 0.800 126 P CB -0.357 31.360 31.700 0.028 0.000 0.787 127 L N -0.773 120.461 121.223 0.018 0.000 2.131 127 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 127 L C 2.811 179.754 176.870 0.122 0.000 1.087 127 L CA 1.182 56.060 54.840 0.063 0.000 0.767 127 L CB -1.045 40.970 42.059 -0.072 0.000 0.917 127 L HN 0.021 nan 8.230 nan 0.000 0.441 128 C N -0.393 118.919 119.300 0.020 0.000 2.432 128 C HA -0.114 4.346 4.460 -0.000 0.000 0.280 128 C C 2.803 177.775 174.990 -0.029 0.000 1.353 128 C CA 1.494 60.513 59.018 0.002 0.000 1.766 128 C CB -0.999 26.717 27.740 -0.040 0.000 1.924 128 C HN 0.650 nan 8.230 nan 0.000 0.509 129 T N -3.661 110.860 114.554 -0.055 0.000 3.060 129 T HA 0.215 4.565 4.350 -0.000 0.000 0.249 129 T C 0.895 175.504 174.700 -0.151 0.000 1.079 129 T CA 0.153 62.200 62.100 -0.088 0.000 1.013 129 T CB -0.315 68.510 68.868 -0.072 0.000 0.975 129 T HN 0.473 nan 8.240 nan 0.000 0.518 130 M N 0.836 120.311 119.600 -0.208 0.000 2.653 130 M HA -0.226 4.253 4.480 -0.000 0.000 0.203 130 M C 1.061 177.033 176.300 -0.547 0.000 0.502 130 M CA 1.015 56.000 55.300 -0.525 0.000 0.601 130 M CB -1.521 30.718 32.600 -0.601 0.000 2.228 130 M HN 0.565 nan 8.290 nan 0.000 0.711 131 E N 1.321 121.362 120.200 -0.265 0.000 2.106 131 E HA -0.058 4.291 4.350 -0.000 0.000 0.192 131 E C 0.268 176.766 176.600 -0.169 0.000 0.984 131 E CA 1.098 57.407 56.400 -0.152 0.000 0.806 131 E CB 0.457 30.117 29.700 -0.066 0.000 0.750 131 E HN 0.553 nan 8.360 nan 0.000 0.458 132 K N -0.350 119.924 120.400 -0.210 0.000 2.385 132 K HA 0.372 4.691 4.320 -0.000 0.000 0.248 132 K C -1.191 175.282 176.600 -0.211 0.000 0.955 132 K CA -0.709 55.519 56.287 -0.099 0.000 0.816 132 K CB 1.629 34.158 32.500 0.047 0.000 1.250 132 K HN -0.116 nan 8.250 nan 0.000 0.434 133 F N 0.650 120.721 119.950 0.202 0.000 2.507 133 F HA 0.625 5.152 4.527 -0.000 0.000 0.327 133 F C 0.221 176.168 175.800 0.244 0.000 1.068 133 F CA -0.734 57.462 58.000 0.326 0.000 0.965 133 F CB 1.892 41.100 39.000 0.347 0.000 1.192 133 F HN 0.491 nan 8.300 nan 0.000 0.476 134 A N 0.947 124.098 122.820 0.552 0.000 2.380 134 A HA 0.846 5.166 4.320 -0.000 0.000 0.315 134 A C -1.011 176.674 177.584 0.168 0.000 1.101 134 A CA -0.554 51.569 52.037 0.144 0.000 0.771 134 A CB 1.381 20.355 19.000 -0.042 0.000 1.287 134 A HN 0.613 nan 8.150 nan 0.000 0.436 135 S N -0.335 115.347 115.700 -0.029 0.000 2.542 135 S HA 0.561 5.030 4.470 -0.000 0.000 0.293 135 S C -1.650 173.088 174.600 0.229 0.000 1.089 135 S CA -0.281 57.992 58.200 0.123 0.000 0.961 135 S CB 1.225 64.459 63.200 0.058 0.000 1.062 135 S HN 0.621 nan 8.310 nan 0.000 0.483 136 Y N 1.866 122.258 120.300 0.153 0.000 2.335 136 Y HA 0.477 5.027 4.550 -0.000 0.000 0.339 136 Y C -0.809 175.213 175.900 0.204 0.000 0.987 136 Y CA -1.352 56.839 58.100 0.151 0.000 1.140 136 Y CB 0.460 38.994 38.460 0.123 0.000 1.173 136 Y HN 0.660 nan 8.280 nan 0.000 0.486 137 C N 8.669 127.828 119.300 -0.235 0.000 2.250 137 C HA 0.344 4.804 4.460 -0.000 0.000 0.319 137 C C 0.789 175.568 174.990 -0.351 0.000 1.124 137 C CA -0.717 58.214 59.018 -0.146 0.000 1.527 137 C CB -0.819 27.002 27.740 0.135 0.000 2.001 137 C HN 1.006 nan 8.230 nan 0.000 0.435 138 L N 2.819 123.823 121.223 -0.366 0.000 2.666 138 L HA 0.351 4.691 4.340 -0.000 0.000 0.184 138 L C 1.262 178.123 176.870 -0.015 0.000 1.092 138 L CA 1.341 56.046 54.840 -0.225 0.000 0.857 138 L CB -0.458 41.456 42.059 -0.241 0.000 1.281 138 L HN 0.487 nan 8.230 nan 0.000 0.489 139 T N 2.128 116.709 114.554 0.045 0.000 2.940 139 T HA 0.232 4.582 4.350 -0.000 0.000 0.309 139 T C -0.262 174.518 174.700 0.132 0.000 1.056 139 T CA 0.180 62.351 62.100 0.117 0.000 1.137 139 T CB 0.252 69.227 68.868 0.178 0.000 0.976 139 T HN 0.301 nan 8.240 nan 0.000 0.547 140 E N 2.598 122.873 120.200 0.125 0.000 2.416 140 E HA 0.241 4.591 4.350 -0.000 0.000 0.273 140 E C -1.997 174.669 176.600 0.111 0.000 0.935 140 E CA -2.345 54.116 56.400 0.101 0.000 0.784 140 E CB 1.765 31.503 29.700 0.064 0.000 1.301 140 E HN 0.185 nan 8.360 nan 0.000 0.454 141 P HA -0.162 nan 4.420 nan 0.000 0.216 141 P C 0.955 178.296 177.300 0.068 0.000 1.150 141 P CA 1.457 64.595 63.100 0.063 0.000 0.843 141 P CB 0.160 31.870 31.700 0.016 0.000 0.787 142 G N -2.489 106.341 108.800 0.049 0.000 3.088 142 G HA2 0.085 4.045 3.960 -0.000 0.000 0.217 142 G HA3 0.085 4.045 3.960 -0.000 0.000 0.217 142 G C -0.004 174.919 174.900 0.038 0.000 1.159 142 G CA 0.118 45.240 45.100 0.037 0.000 0.760 142 G HN 0.155 nan 8.290 nan 0.000 0.550 143 S N -0.405 115.327 115.700 0.054 0.000 2.746 143 S HA 0.583 5.053 4.470 -0.000 0.000 0.273 143 S C 0.633 175.276 174.600 0.072 0.000 1.172 143 S CA -0.292 57.937 58.200 0.049 0.000 1.116 143 S CB 1.547 64.767 63.200 0.034 0.000 1.057 143 S HN 0.311 nan 8.310 nan 0.000 0.483 144 G N 1.590 110.426 108.800 0.062 0.000 2.463 144 G HA2 0.135 4.094 3.960 -0.000 0.000 0.211 144 G HA3 0.135 4.094 3.960 -0.000 0.000 0.211 144 G C 1.158 176.086 174.900 0.046 0.000 1.881 144 G CA -0.040 45.091 45.100 0.052 0.000 0.722 144 G HN 0.532 nan 8.290 nan 0.000 0.709 145 S N 0.670 116.387 115.700 0.029 0.000 2.402 145 S HA -0.051 4.418 4.470 -0.000 0.000 0.229 145 S C 1.094 175.730 174.600 0.059 0.000 1.021 145 S CA 1.076 59.297 58.200 0.037 0.000 0.974 145 S CB -0.115 63.096 63.200 0.019 0.000 0.800 145 S HN 0.424 nan 8.310 nan 0.000 0.484 146 D N 1.229 121.655 120.400 0.043 0.000 2.845 146 D HA 0.465 5.105 4.640 -0.000 0.000 0.235 146 D C 0.985 177.303 176.300 0.030 0.000 1.158 146 D CA -0.056 53.961 54.000 0.029 0.000 0.990 146 D CB 0.030 40.834 40.800 0.006 0.000 1.094 146 D HN 0.160 nan 8.370 nan 0.000 0.486 147 A N 1.813 124.689 122.820 0.093 0.000 1.940 147 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 147 A C 2.129 179.717 177.584 0.007 0.000 1.176 147 A CA 1.548 53.669 52.037 0.140 0.000 0.631 147 A CB -0.434 18.767 19.000 0.334 0.000 0.814 147 A HN 0.490 nan 8.150 nan 0.000 0.446 148 A N 0.134 122.796 122.820 -0.263 0.000 2.248 148 A HA 0.118 4.438 4.320 -0.000 0.000 0.210 148 A C 1.963 179.372 177.584 -0.292 0.000 1.174 148 A CA 1.463 53.129 52.037 -0.619 0.000 0.750 148 A CB -0.690 17.710 19.000 -1.000 0.000 0.780 148 A HN 0.968 nan 8.150 nan 0.000 0.478 149 S N -0.210 115.400 115.700 -0.150 0.000 2.597 149 S HA 0.331 4.801 4.470 -0.000 0.000 0.224 149 S C 0.457 175.022 174.600 -0.058 0.000 0.955 149 S CA -0.282 57.862 58.200 -0.093 0.000 0.933 149 S CB -1.229 61.936 63.200 -0.058 0.000 0.788 149 S HN 0.556 nan 8.310 nan 0.000 0.488 150 L N -0.611 120.579 121.223 -0.054 0.000 2.529 150 L HA 0.275 4.615 4.340 -0.000 0.000 0.287 150 L C 0.816 177.667 176.870 -0.031 0.000 1.241 150 L CA 0.267 55.092 54.840 -0.025 0.000 0.857 150 L CB -0.073 41.978 42.059 -0.014 0.000 1.113 150 L HN 0.112 nan 8.230 nan 0.000 0.504 151 L N 0.104 121.317 121.223 -0.017 0.000 2.609 151 L HA 0.182 4.522 4.340 -0.000 0.000 0.230 151 L C 0.827 177.684 176.870 -0.022 0.000 1.087 151 L CA -0.064 54.766 54.840 -0.018 0.000 0.874 151 L CB -0.024 42.031 42.059 -0.007 0.000 1.114 151 L HN 0.832 nan 8.230 nan 0.000 0.488 152 T N 1.830 116.371 114.554 -0.022 0.000 2.822 152 T HA 0.063 4.413 4.350 -0.000 0.000 0.288 152 T C 0.555 175.208 174.700 -0.078 0.000 0.991 152 T CA 0.174 62.249 62.100 -0.041 0.000 1.176 152 T CB 0.270 69.101 68.868 -0.062 0.000 0.951 152 T HN 0.335 nan 8.240 nan 0.000 0.526 153 S N 1.742 117.400 115.700 -0.070 0.000 2.593 153 S HA 0.773 5.243 4.470 -0.000 0.000 0.297 153 S C -0.421 174.126 174.600 -0.088 0.000 1.112 153 S CA -1.069 57.092 58.200 -0.066 0.000 1.043 153 S CB 1.959 65.142 63.200 -0.029 0.000 1.054 153 S HN 0.856 nan 8.310 nan 0.000 0.516 154 A N 1.877 124.656 122.820 -0.068 0.000 2.646 154 A HA 0.532 4.852 4.320 -0.000 0.000 0.312 154 A C -0.294 177.368 177.584 0.129 0.000 1.245 154 A CA -0.746 51.271 52.037 -0.034 0.000 0.755 154 A CB 0.341 19.204 19.000 -0.228 0.000 1.132 154 A HN 0.820 nan 8.150 nan 0.000 0.458 155 K N 2.410 122.890 120.400 0.134 0.000 2.276 155 K HA 0.223 4.542 4.320 -0.000 0.000 0.285 155 K C -0.123 176.568 176.600 0.152 0.000 1.062 155 K CA -0.335 56.029 56.287 0.128 0.000 0.918 155 K CB 0.515 33.051 32.500 0.060 0.000 1.055 155 K HN 0.603 nan 8.250 nan 0.000 0.477 156 K N 4.007 124.475 120.400 0.112 0.000 2.339 156 K HA 0.034 4.353 4.320 -0.000 0.000 0.286 156 K C -0.882 175.673 176.600 -0.076 0.000 1.050 156 K CA 0.203 56.425 56.287 -0.109 0.000 0.956 156 K CB 0.603 33.011 32.500 -0.155 0.000 0.990 156 K HN 0.580 nan 8.250 nan 0.000 0.475 157 Q N 3.059 122.805 119.800 -0.090 0.000 2.295 157 Q HA 0.241 4.580 4.340 -0.000 0.000 0.259 157 Q C 0.125 176.109 176.000 -0.027 0.000 0.966 157 Q CA -0.297 55.483 55.803 -0.037 0.000 0.763 157 Q CB 1.986 30.719 28.738 -0.008 0.000 1.283 157 Q HN 0.992 nan 8.270 nan 0.000 0.445 158 G N 3.196 111.977 108.800 -0.032 0.000 2.596 158 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.304 158 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.304 158 G C 0.004 174.873 174.900 -0.051 0.000 1.189 158 G CA 0.503 45.595 45.100 -0.013 0.000 0.986 158 G HN 0.713 nan 8.290 nan 0.000 0.548 159 D N 1.674 122.072 120.400 -0.004 0.000 2.463 159 D HA 0.346 4.986 4.640 -0.000 0.000 0.224 159 D C 0.273 176.369 176.300 -0.341 0.000 1.174 159 D CA 0.355 54.265 54.000 -0.149 0.000 0.829 159 D CB 0.259 40.973 40.800 -0.144 0.000 0.993 159 D HN 0.498 nan 8.370 nan 0.000 0.497 160 H N -1.191 117.783 119.070 -0.159 0.000 2.946 160 H HA 0.374 4.930 4.556 -0.000 0.000 0.365 160 H C -1.162 174.030 175.328 -0.226 0.000 1.197 160 H CA -0.520 55.454 56.048 -0.123 0.000 1.131 160 H CB 1.227 30.970 29.762 -0.032 0.000 1.849 160 H HN -0.112 nan 8.280 nan 0.000 0.555 161 Y N 0.889 121.261 120.300 0.119 0.000 2.377 161 Y HA 0.350 4.900 4.550 -0.000 0.000 0.339 161 Y C -0.440 175.485 175.900 0.042 0.000 1.011 161 Y CA -0.921 57.206 58.100 0.045 0.000 1.093 161 Y CB 1.291 39.751 38.460 -0.001 0.000 1.201 161 Y HN 0.328 nan 8.280 nan 0.000 0.455 162 I N 5.591 126.267 120.570 0.176 0.000 2.306 162 I HA 0.183 4.353 4.170 -0.000 0.000 0.288 162 I C -0.747 175.401 176.117 0.051 0.000 1.036 162 I CA -0.793 60.562 61.300 0.091 0.000 1.221 162 I CB 0.371 38.403 38.000 0.053 0.000 1.385 162 I HN 0.406 nan 8.210 nan 0.000 0.472 163 L N 7.509 128.737 121.223 0.009 0.000 2.312 163 L HA 0.425 4.765 4.340 -0.000 0.000 0.281 163 L C 0.284 177.153 176.870 -0.001 0.000 1.070 163 L CA 0.185 54.971 54.840 -0.091 0.000 0.805 163 L CB 0.344 42.203 42.059 -0.333 0.000 1.174 163 L HN 0.448 nan 8.230 nan 0.000 0.434 164 N N 2.104 120.798 118.700 -0.011 0.000 2.454 164 N HA 0.772 5.512 4.740 -0.000 0.000 0.291 164 N C -0.392 175.153 175.510 0.058 0.000 1.079 164 N CA -0.134 52.948 53.050 0.053 0.000 0.893 164 N CB 2.489 40.992 38.487 0.026 0.000 1.512 164 N HN 0.758 nan 8.380 nan 0.000 0.497 165 G N 0.195 109.074 108.800 0.132 0.000 2.356 165 G HA2 0.288 4.248 3.960 -0.000 0.000 0.288 165 G HA3 0.288 4.248 3.960 -0.000 0.000 0.288 165 G C -1.791 173.218 174.900 0.182 0.000 1.302 165 G CA -0.494 44.678 45.100 0.120 0.000 0.887 165 G HN 0.661 nan 8.290 nan 0.000 0.521 166 S N -0.515 115.261 115.700 0.127 0.000 2.540 166 S HA 0.826 5.296 4.470 -0.000 0.000 0.275 166 S C -1.209 173.445 174.600 0.090 0.000 1.123 166 S CA -0.924 57.322 58.200 0.076 0.000 0.907 166 S CB 2.641 65.839 63.200 -0.003 0.000 1.081 166 S HN 0.671 nan 8.310 nan 0.000 0.476 167 K N 1.135 121.584 120.400 0.081 0.000 2.208 167 K HA 0.867 5.187 4.320 -0.000 0.000 0.247 167 K C -0.399 176.238 176.600 0.061 0.000 0.953 167 K CA -0.637 55.710 56.287 0.100 0.000 0.837 167 K CB 2.035 34.624 32.500 0.149 0.000 1.131 167 K HN 0.918 nan 8.250 nan 0.000 0.431 168 A N 0.927 123.808 122.820 0.102 0.000 2.380 168 A HA 0.732 5.052 4.320 -0.000 0.000 0.315 168 A C -0.652 177.077 177.584 0.243 0.000 1.101 168 A CA -0.630 51.432 52.037 0.042 0.000 0.771 168 A CB 0.137 19.116 19.000 -0.036 0.000 1.287 168 A HN 0.713 nan 8.150 nan 0.000 0.436 169 F N -0.632 119.355 119.950 0.062 0.000 3.057 169 F HA -0.174 4.352 4.527 -0.000 0.000 0.287 169 F C 0.384 176.256 175.800 0.120 0.000 0.834 169 F CA -0.013 58.034 58.000 0.079 0.000 1.147 169 F CB -1.548 37.493 39.000 0.069 0.000 1.245 169 F HN 0.399 nan 8.300 nan 0.000 0.509 170 I N 0.915 121.639 120.570 0.257 0.000 2.578 170 I HA 0.000 4.170 4.170 -0.000 0.000 0.286 170 I C 0.990 177.248 176.117 0.235 0.000 1.126 170 I CA 0.199 61.653 61.300 0.257 0.000 1.380 170 I CB 0.083 38.235 38.000 0.254 0.000 1.408 170 I HN 0.012 nan 8.210 nan 0.000 0.532 171 S N 5.208 121.082 115.700 0.290 0.000 2.516 171 S HA 0.364 4.834 4.470 -0.000 0.000 0.282 171 S C 1.283 175.992 174.600 0.182 0.000 1.286 171 S CA 0.343 58.707 58.200 0.274 0.000 1.066 171 S CB 0.846 64.298 63.200 0.421 0.000 0.884 171 S HN 1.042 nan 8.310 nan 0.000 0.491 172 G N 2.058 110.792 108.800 -0.109 0.000 2.176 172 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 172 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 172 G C 0.275 174.973 174.900 -0.337 0.000 0.979 172 G CA -0.138 44.696 45.100 -0.442 0.000 0.641 172 G HN 1.234 nan 8.290 nan 0.000 0.530 173 A N -0.297 122.459 122.820 -0.107 0.000 2.540 173 A HA 0.599 4.918 4.320 -0.000 0.000 0.239 173 A C 2.141 179.438 177.584 -0.479 0.000 1.061 173 A CA 2.315 54.328 52.037 -0.040 0.000 0.758 173 A CB -0.077 18.997 19.000 0.122 0.000 0.991 173 A HN 2.446 nan 8.150 nan 0.000 0.502 174 G N 1.121 109.358 108.800 -0.939 0.000 2.420 174 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.221 174 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.221 174 G C 0.839 175.419 174.900 -0.532 0.000 1.117 174 G CA 0.631 45.060 45.100 -1.119 0.000 0.657 174 G HN 0.660 nan 8.290 nan 0.000 0.512 175 E N 1.031 120.944 120.200 -0.478 0.000 2.140 175 E HA 0.188 4.538 4.350 -0.000 0.000 0.191 175 E C 1.336 177.848 176.600 -0.146 0.000 0.973 175 E CA 0.691 56.853 56.400 -0.397 0.000 0.829 175 E CB -0.088 29.065 29.700 -0.911 0.000 0.781 175 E HN 0.457 nan 8.360 nan 0.000 0.466 176 S N 1.810 117.415 115.700 -0.158 0.000 2.572 176 S HA 0.030 4.500 4.470 -0.000 0.000 0.279 176 S C 0.643 175.249 174.600 0.010 0.000 1.341 176 S CA -0.139 58.027 58.200 -0.057 0.000 1.043 176 S CB 0.830 63.820 63.200 -0.350 0.000 0.887 176 S HN 0.115 nan 8.310 nan 0.000 0.516 177 D N 0.724 121.175 120.400 0.085 0.000 2.380 177 D HA 0.221 4.860 4.640 -0.000 0.000 0.212 177 D C 0.115 176.514 176.300 0.166 0.000 1.021 177 D CA 0.664 54.778 54.000 0.190 0.000 0.884 177 D CB 0.406 41.315 40.800 0.183 0.000 1.001 177 D HN 0.390 nan 8.370 nan 0.000 0.506 178 I N 1.109 121.662 120.570 -0.028 0.000 2.406 178 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 178 I C -1.157 174.816 176.117 -0.240 0.000 0.999 178 I CA -0.739 60.534 61.300 -0.046 0.000 1.124 178 I CB 1.360 39.321 38.000 -0.064 0.000 1.289 178 I HN -0.238 nan 8.210 nan 0.000 0.441 179 Y N 5.128 125.474 120.300 0.076 0.000 2.328 179 Y HA 0.397 4.947 4.550 -0.000 0.000 0.336 179 Y C -0.061 175.875 175.900 0.060 0.000 0.960 179 Y CA -0.929 57.243 58.100 0.121 0.000 1.134 179 Y CB 1.809 40.386 38.460 0.196 0.000 1.166 179 Y HN 0.161 nan 8.280 nan 0.000 0.464 180 V N 5.603 125.624 119.914 0.178 0.000 2.353 180 V HA 0.257 4.377 4.120 -0.000 0.000 0.264 180 V C -0.241 175.923 176.094 0.117 0.000 1.049 180 V CA -0.636 61.745 62.300 0.135 0.000 0.896 180 V CB 0.354 32.309 31.823 0.219 0.000 1.025 180 V HN 0.514 nan 8.190 nan 0.000 0.475 181 V N 6.258 126.202 119.914 0.050 0.000 2.398 181 V HA 0.459 4.579 4.120 -0.000 0.000 0.286 181 V C 0.174 176.213 176.094 -0.092 0.000 1.026 181 V CA -0.717 61.567 62.300 -0.027 0.000 0.868 181 V CB 1.689 33.463 31.823 -0.083 0.000 0.982 181 V HN 0.673 nan 8.190 nan 0.000 0.443 182 M N 4.545 124.082 119.600 -0.104 0.000 2.084 182 M HA 0.416 4.896 4.480 -0.000 0.000 0.351 182 M C -0.531 175.707 176.300 -0.104 0.000 1.240 182 M CA 0.174 55.431 55.300 -0.073 0.000 1.083 182 M CB 0.525 33.112 32.600 -0.022 0.000 1.593 182 M HN 0.729 nan 8.290 nan 0.000 0.463 183 C N 2.052 121.269 119.300 -0.138 0.000 2.848 183 C HA 0.635 5.094 4.460 -0.000 0.000 0.317 183 C C 0.432 175.344 174.990 -0.130 0.000 1.260 183 C CA -1.162 57.757 59.018 -0.164 0.000 1.656 183 C CB 2.465 30.052 27.740 -0.256 0.000 2.174 183 C HN 0.849 nan 8.230 nan 0.000 0.479 184 R N 0.759 121.193 120.500 -0.110 0.000 2.198 184 R HA 0.385 4.725 4.340 -0.000 0.000 0.339 184 R C 0.899 177.153 176.300 -0.076 0.000 1.020 184 R CA 0.293 56.344 56.100 -0.082 0.000 0.864 184 R CB 0.673 30.936 30.300 -0.062 0.000 1.105 184 R HN 1.040 nan 8.270 nan 0.000 0.463 185 T N -0.066 114.446 114.554 -0.071 0.000 3.014 185 T HA 0.257 4.607 4.350 -0.000 0.000 0.250 185 T C 0.914 175.620 174.700 0.009 0.000 1.060 185 T CA 0.285 62.368 62.100 -0.028 0.000 1.040 185 T CB 0.773 69.613 68.868 -0.047 0.000 0.971 185 T HN 0.532 nan 8.240 nan 0.000 0.497 186 G N 0.635 109.430 108.800 -0.009 0.000 3.356 186 G HA2 0.650 4.609 3.960 -0.000 0.000 0.178 186 G HA3 0.650 4.609 3.960 -0.000 0.000 0.178 186 G C 0.291 175.184 174.900 -0.012 0.000 1.175 186 G CA -0.243 44.856 45.100 -0.002 0.000 0.840 186 G HN 0.479 nan 8.290 nan 0.000 0.658 187 G N 0.070 108.862 108.800 -0.015 0.000 2.525 187 G HA2 0.588 4.548 3.960 -0.000 0.000 0.287 187 G HA3 0.588 4.548 3.960 -0.000 0.000 0.287 187 G C -2.149 172.731 174.900 -0.034 0.000 1.350 187 G CA -0.753 44.335 45.100 -0.020 0.000 1.039 187 G HN 0.519 nan 8.290 nan 0.000 0.513 188 P HA 0.429 nan 4.420 nan 0.000 0.274 188 P C 0.446 177.705 177.300 -0.069 0.000 1.246 188 P CA 1.001 64.070 63.100 -0.052 0.000 0.795 188 P CB 0.772 32.447 31.700 -0.042 0.000 1.006 189 G N 1.190 109.930 108.800 -0.101 0.000 2.757 189 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.638 189 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.638 189 G C -2.269 172.517 174.900 -0.191 0.000 1.344 189 G CA -0.331 44.686 45.100 -0.138 0.000 0.855 189 G HN 0.290 nan 8.290 nan 0.000 0.537 190 P HA -0.017 nan 4.420 nan 0.000 0.218 190 P C 1.727 178.989 177.300 -0.064 0.000 1.148 190 P CA 1.761 64.688 63.100 -0.288 0.000 0.822 190 P CB -0.023 31.551 31.700 -0.209 0.000 0.784 191 K N -1.079 119.298 120.400 -0.039 0.000 2.362 191 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 191 K C 1.908 178.500 176.600 -0.014 0.000 1.046 191 K CA 1.198 57.482 56.287 -0.006 0.000 0.952 191 K CB -0.625 31.873 32.500 -0.004 0.000 0.753 191 K HN 0.181 nan 8.250 nan 0.000 0.466 192 G N 0.704 109.482 108.800 -0.036 0.000 3.189 192 G HA2 0.159 4.119 3.960 -0.000 0.000 0.225 192 G HA3 0.159 4.119 3.960 -0.000 0.000 0.225 192 G C 0.257 175.133 174.900 -0.041 0.000 1.159 192 G CA -0.317 44.763 45.100 -0.033 0.000 0.763 192 G HN 0.034 nan 8.290 nan 0.000 0.549 193 I N 1.003 121.554 120.570 -0.032 0.000 2.392 193 I HA 0.391 4.561 4.170 -0.000 0.000 0.295 193 I C -0.146 175.953 176.117 -0.030 0.000 0.985 193 I CA -0.308 60.976 61.300 -0.027 0.000 1.221 193 I CB 2.009 40.020 38.000 0.019 0.000 1.366 193 I HN -0.117 nan 8.210 nan 0.000 0.467 194 S N 3.634 119.287 115.700 -0.079 0.000 2.634 194 S HA 0.427 4.896 4.470 -0.000 0.000 0.296 194 S C -1.197 173.333 174.600 -0.117 0.000 1.104 194 S CA -0.563 57.571 58.200 -0.111 0.000 0.920 194 S CB 2.143 65.230 63.200 -0.189 0.000 1.111 194 S HN 0.721 nan 8.310 nan 0.000 0.493 195 C N 3.059 122.294 119.300 -0.109 0.000 2.281 195 C HA 0.760 5.220 4.460 -0.000 0.000 0.325 195 C C -0.836 174.093 174.990 -0.102 0.000 1.282 195 C CA -0.546 58.423 59.018 -0.081 0.000 1.640 195 C CB -1.974 25.733 27.740 -0.053 0.000 2.288 195 C HN 0.723 nan 8.230 nan 0.000 0.507 196 I N 6.339 126.840 120.570 -0.114 0.000 2.533 196 I HA 0.365 4.534 4.170 -0.000 0.000 0.290 196 I C -0.405 175.673 176.117 -0.065 0.000 1.056 196 I CA -0.688 60.547 61.300 -0.108 0.000 1.057 196 I CB 2.060 39.944 38.000 -0.194 0.000 1.240 196 I HN 0.252 nan 8.210 nan 0.000 0.423 197 V N 6.699 126.575 119.914 -0.063 0.000 2.498 197 V HA 0.332 4.452 4.120 -0.000 0.000 0.279 197 V C -0.011 176.074 176.094 -0.015 0.000 1.048 197 V CA -0.395 61.831 62.300 -0.124 0.000 0.967 197 V CB 1.620 33.174 31.823 -0.448 0.000 0.988 197 V HN 0.405 nan 8.190 nan 0.000 0.473 198 V N 4.760 124.723 119.914 0.082 0.000 2.588 198 V HA 0.428 4.548 4.120 -0.000 0.000 0.304 198 V C -0.156 176.097 176.094 0.266 0.000 1.042 198 V CA -0.814 61.594 62.300 0.181 0.000 0.877 198 V CB 1.905 33.876 31.823 0.247 0.000 0.996 198 V HN 0.900 nan 8.190 nan 0.000 0.425 199 E N 2.444 122.792 120.200 0.246 0.000 2.231 199 E HA 0.336 4.686 4.350 -0.000 0.000 0.277 199 E C -0.400 176.377 176.600 0.294 0.000 0.999 199 E CA -0.808 55.766 56.400 0.289 0.000 0.827 199 E CB 1.844 31.703 29.700 0.264 0.000 1.101 199 E HN 0.522 nan 8.360 nan 0.000 0.393 200 K N 0.883 121.508 120.400 0.375 0.000 2.451 200 K HA 0.069 4.389 4.320 -0.000 0.000 0.280 200 K C 0.604 177.335 176.600 0.219 0.000 1.020 200 K CA 1.101 57.599 56.287 0.351 0.000 1.008 200 K CB 0.086 32.836 32.500 0.416 0.000 0.917 200 K HN 0.753 nan 8.250 nan 0.000 0.478 201 G N 2.514 111.409 108.800 0.158 0.000 2.231 201 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 201 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 201 G C -0.013 174.936 174.900 0.082 0.000 0.996 201 G CA -0.019 45.149 45.100 0.113 0.000 0.645 201 G HN 0.641 nan 8.290 nan 0.000 0.498 202 T N 3.884 118.489 114.554 0.085 0.000 2.834 202 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 202 T C -2.067 172.651 174.700 0.029 0.000 0.966 202 T CA -0.219 61.926 62.100 0.074 0.000 1.141 202 T CB 1.348 70.279 68.868 0.105 0.000 0.905 202 T HN 0.104 nan 8.240 nan 0.000 0.535 203 P HA 0.226 nan 4.420 nan 0.000 0.262 203 P C 1.028 178.325 177.300 -0.005 0.000 1.182 203 P CA 0.820 63.922 63.100 0.002 0.000 0.761 203 P CB 0.328 32.033 31.700 0.008 0.000 0.795 204 G N 1.819 110.596 108.800 -0.040 0.000 2.195 204 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.224 204 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.224 204 G C -0.388 174.444 174.900 -0.113 0.000 0.990 204 G CA -0.257 44.817 45.100 -0.042 0.000 0.639 204 G HN 0.589 nan 8.290 nan 0.000 0.514 205 L N 2.732 123.840 121.223 -0.192 0.000 2.272 205 L HA 0.824 5.163 4.340 -0.000 0.000 0.289 205 L C 0.336 176.831 176.870 -0.626 0.000 1.032 205 L CA -0.028 54.540 54.840 -0.452 0.000 0.810 205 L CB 1.475 43.299 42.059 -0.391 0.000 1.205 205 L HN 0.704 nan 8.230 nan 0.000 0.422 206 S N 3.265 118.478 115.700 -0.811 0.000 2.704 206 S HA 0.810 5.280 4.470 -0.000 0.000 0.296 206 S C -0.804 173.160 174.600 -1.061 0.000 1.138 206 S CA -0.715 57.025 58.200 -0.766 0.000 0.875 206 S CB 1.327 64.310 63.200 -0.362 0.000 1.151 206 S HN 0.346 nan 8.310 nan 0.000 0.500 207 F N -0.317 119.519 119.950 -0.190 0.000 2.588 207 F HA 0.745 5.271 4.527 -0.000 0.000 0.314 207 F C 0.993 176.715 175.800 -0.129 0.000 1.069 207 F CA -0.641 57.255 58.000 -0.173 0.000 0.931 207 F CB 1.862 40.778 39.000 -0.141 0.000 1.260 207 F HN 0.977 nan 8.300 nan 0.000 0.465 208 G N 0.444 109.287 108.800 0.072 0.000 2.563 208 G HA2 0.416 4.376 3.960 -0.000 0.000 0.283 208 G HA3 0.416 4.376 3.960 -0.000 0.000 0.283 208 G C -0.861 174.046 174.900 0.011 0.000 1.309 208 G CA -0.959 44.144 45.100 0.005 0.000 1.022 208 G HN 0.729 nan 8.290 nan 0.000 0.501 209 K N -0.296 120.093 120.400 -0.018 0.000 2.276 209 K HA 0.230 4.550 4.320 -0.000 0.000 0.259 209 K C -0.357 176.224 176.600 -0.032 0.000 1.001 209 K CA -0.210 56.063 56.287 -0.023 0.000 0.927 209 K CB 0.835 33.318 32.500 -0.028 0.000 0.969 209 K HN 0.199 nan 8.250 nan 0.000 0.490 210 K N 2.310 122.688 120.400 -0.037 0.000 2.383 210 K HA 0.030 4.350 4.320 -0.000 0.000 0.286 210 K C -0.319 176.265 176.600 -0.027 0.000 1.051 210 K CA -0.132 56.129 56.287 -0.042 0.000 0.974 210 K CB 0.578 33.048 32.500 -0.050 0.000 0.968 210 K HN 0.499 nan 8.250 nan 0.000 0.475 211 E N 3.088 123.275 120.200 -0.020 0.000 2.354 211 E HA 0.069 4.419 4.350 -0.000 0.000 0.269 211 E C -0.193 176.416 176.600 0.015 0.000 1.036 211 E CA -0.153 56.241 56.400 -0.010 0.000 0.876 211 E CB 0.811 30.504 29.700 -0.010 0.000 1.009 211 E HN 0.173 nan 8.360 nan 0.000 0.416 212 K N 2.859 123.268 120.400 0.015 0.000 2.227 212 K HA 0.309 4.629 4.320 -0.000 0.000 0.280 212 K C 0.121 176.747 176.600 0.044 0.000 1.041 212 K CA -0.181 56.122 56.287 0.026 0.000 0.905 212 K CB 1.152 33.661 32.500 0.016 0.000 1.068 212 K HN 0.389 nan 8.250 nan 0.000 0.470 213 K N 0.653 121.088 120.400 0.059 0.000 2.409 213 K HA 0.325 4.644 4.320 -0.000 0.000 0.252 213 K C 1.051 177.686 176.600 0.058 0.000 1.036 213 K CA -0.933 55.396 56.287 0.070 0.000 0.871 213 K CB 1.317 33.880 32.500 0.105 0.000 1.374 213 K HN -0.036 nan 8.250 nan 0.000 0.459 214 V N 0.349 120.290 119.914 0.046 0.000 2.453 214 V HA -0.047 4.073 4.120 -0.000 0.000 0.247 214 V C 0.931 177.061 176.094 0.059 0.000 1.048 214 V CA 2.024 64.345 62.300 0.035 0.000 1.049 214 V CB -0.171 31.659 31.823 0.013 0.000 0.672 214 V HN 0.934 nan 8.190 nan 0.000 0.457 215 G N -4.618 104.238 108.800 0.094 0.000 2.782 215 G HA2 0.437 4.397 3.960 -0.000 0.000 0.304 215 G HA3 0.437 4.397 3.960 -0.000 0.000 0.304 215 G C -1.384 173.713 174.900 0.327 0.000 1.315 215 G CA -0.272 44.933 45.100 0.175 0.000 0.791 215 G HN -0.040 nan 8.290 nan 0.000 0.519 216 W N 0.197 121.551 121.300 0.090 0.000 4.849 216 W HA -0.151 4.508 4.660 -0.000 0.000 0.358 216 W C 1.157 177.731 176.519 0.092 0.000 1.331 216 W CA -0.167 57.246 57.345 0.114 0.000 0.844 216 W CB -1.763 27.774 29.460 0.129 0.000 2.434 216 W HN 0.526 nan 8.180 nan 0.000 1.458 217 N N -0.194 118.653 118.700 0.245 0.000 2.381 217 N HA -0.097 4.643 4.740 -0.000 0.000 0.182 217 N C 1.933 177.508 175.510 0.109 0.000 1.025 217 N CA 1.565 54.708 53.050 0.155 0.000 0.888 217 N CB -0.462 38.098 38.487 0.122 0.000 0.965 217 N HN 0.409 nan 8.380 nan 0.000 0.438 218 S N 0.140 115.901 115.700 0.102 0.000 2.555 218 S HA -0.076 4.394 4.470 -0.000 0.000 0.230 218 S C 0.609 175.215 174.600 0.010 0.000 0.978 218 S CA -0.024 58.195 58.200 0.033 0.000 0.934 218 S CB -0.218 62.988 63.200 0.010 0.000 0.766 218 S HN 0.422 nan 8.310 nan 0.000 0.533 219 Q N 1.603 121.420 119.800 0.028 0.000 2.333 219 Q HA 0.572 4.912 4.340 -0.000 0.000 0.268 219 Q C -3.056 172.905 176.000 -0.065 0.000 1.007 219 Q CA -2.844 52.941 55.803 -0.031 0.000 0.810 219 Q CB 1.572 30.294 28.738 -0.027 0.000 1.264 219 Q HN 0.101 nan 8.270 nan 0.000 0.452 220 P HA -0.004 nan 4.420 nan 0.000 0.268 220 P C -0.737 176.507 177.300 -0.094 0.000 1.205 220 P CA 0.044 63.028 63.100 -0.193 0.000 0.771 220 P CB 0.968 32.454 31.700 -0.356 0.000 0.858 221 T N 4.549 119.095 114.554 -0.014 0.000 2.809 221 T HA 0.535 4.885 4.350 -0.000 0.000 0.284 221 T C 0.051 174.758 174.700 0.012 0.000 0.992 221 T CA -0.659 61.476 62.100 0.057 0.000 0.957 221 T CB 0.917 69.867 68.868 0.137 0.000 0.942 221 T HN 0.520 nan 8.240 nan 0.000 0.439 222 R N 0.940 121.452 120.500 0.021 0.000 2.692 222 R HA 0.808 5.148 4.340 -0.000 0.000 0.269 222 R C -1.153 175.168 176.300 0.035 0.000 1.030 222 R CA -1.218 54.884 56.100 0.003 0.000 0.882 222 R CB 1.014 31.310 30.300 -0.007 0.000 1.250 222 R HN 0.565 nan 8.270 nan 0.000 0.465 223 A N 1.212 124.029 122.820 -0.005 0.000 2.386 223 A HA 0.483 4.802 4.320 -0.000 0.000 0.248 223 A C -0.212 177.379 177.584 0.012 0.000 1.082 223 A CA -0.430 51.596 52.037 -0.019 0.000 0.789 223 A CB 0.706 19.663 19.000 -0.071 0.000 1.025 223 A HN 0.377 nan 8.150 nan 0.000 0.490 224 V N 3.247 123.123 119.914 -0.063 0.000 2.409 224 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 224 V C -0.310 175.484 176.094 -0.500 0.000 1.020 224 V CA -0.057 62.074 62.300 -0.282 0.000 0.848 224 V CB 1.037 32.738 31.823 -0.203 0.000 0.990 224 V HN 0.689 nan 8.190 nan 0.000 0.430 225 I N 4.954 125.101 120.570 -0.704 0.000 2.474 225 I HA 0.564 4.734 4.170 -0.000 0.000 0.294 225 I C -1.107 174.540 176.117 -0.783 0.000 1.005 225 I CA -0.394 60.570 61.300 -0.561 0.000 1.113 225 I CB 1.919 39.729 38.000 -0.316 0.000 1.289 225 I HN 0.402 nan 8.210 nan 0.000 0.436 226 F N 3.332 123.192 119.950 -0.149 0.000 2.477 226 F HA 0.465 4.992 4.527 -0.000 0.000 0.335 226 F C -0.037 175.708 175.800 -0.091 0.000 1.130 226 F CA -0.574 57.349 58.000 -0.128 0.000 0.948 226 F CB 1.511 40.452 39.000 -0.099 0.000 1.154 226 F HN 0.349 nan 8.300 nan 0.000 0.439 227 E N 3.092 123.329 120.200 0.061 0.000 2.267 227 E HA 0.169 4.518 4.350 -0.000 0.000 0.248 227 E C -1.181 175.437 176.600 0.031 0.000 0.899 227 E CA -0.634 55.782 56.400 0.026 0.000 0.764 227 E CB 1.076 30.763 29.700 -0.021 0.000 1.227 227 E HN 0.544 nan 8.360 nan 0.000 0.421 228 D N 1.293 121.716 120.400 0.038 0.000 2.686 228 D HA -0.202 4.438 4.640 -0.000 0.000 0.235 228 D C -0.574 175.748 176.300 0.036 0.000 1.160 228 D CA 0.682 54.698 54.000 0.027 0.000 0.645 228 D CB -1.108 39.697 40.800 0.008 0.000 1.039 228 D HN 0.345 nan 8.370 nan 0.000 0.423 229 C N 1.233 120.576 119.300 0.071 0.000 2.322 229 C HA 0.579 5.038 4.460 -0.000 0.000 0.343 229 C C 0.988 176.029 174.990 0.085 0.000 1.190 229 C CA -0.263 58.810 59.018 0.092 0.000 1.704 229 C CB -0.960 26.898 27.740 0.196 0.000 2.293 229 C HN 0.452 nan 8.230 nan 0.000 0.523 230 A N 6.141 129.001 122.820 0.066 0.000 2.404 230 A HA 0.591 4.911 4.320 -0.000 0.000 0.273 230 A C -0.285 177.408 177.584 0.182 0.000 1.144 230 A CA -0.099 51.990 52.037 0.087 0.000 0.806 230 A CB 0.282 19.257 19.000 -0.041 0.000 1.080 230 A HN 0.901 nan 8.150 nan 0.000 0.509 231 V N 5.054 125.116 119.914 0.247 0.000 2.656 231 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 231 V C -2.486 173.754 176.094 0.242 0.000 1.051 231 V CA -1.917 60.529 62.300 0.245 0.000 0.893 231 V CB 1.966 33.892 31.823 0.171 0.000 0.999 231 V HN 0.743 nan 8.190 nan 0.000 0.426 232 P HA 0.059 nan 4.420 nan 0.000 0.265 232 P C 0.976 178.284 177.300 0.013 0.000 1.193 232 P CA 0.232 63.262 63.100 -0.116 0.000 0.765 232 P CB 0.731 32.404 31.700 -0.045 0.000 0.823 233 V N 3.453 123.307 119.914 -0.100 0.000 2.594 233 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 233 V C 2.159 178.316 176.094 0.105 0.000 1.069 233 V CA 2.495 64.808 62.300 0.021 0.000 1.082 233 V CB -1.374 30.335 31.823 -0.190 0.000 0.680 233 V HN 0.674 nan 8.190 nan 0.000 0.469 234 A N 0.005 122.846 122.820 0.036 0.000 2.216 234 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 234 A C 1.754 179.417 177.584 0.132 0.000 1.160 234 A CA 1.398 53.473 52.037 0.065 0.000 0.725 234 A CB -0.553 18.462 19.000 0.026 0.000 0.784 234 A HN 0.594 nan 8.150 nan 0.000 0.472 235 N N -0.588 118.209 118.700 0.162 0.000 2.336 235 N HA 0.041 4.780 4.740 -0.000 0.000 0.189 235 N C 0.623 176.213 175.510 0.132 0.000 1.113 235 N CA 0.091 53.260 53.050 0.199 0.000 0.858 235 N CB -0.057 38.542 38.487 0.186 0.000 0.970 235 N HN 0.471 nan 8.380 nan 0.000 0.471 236 R N 1.555 122.133 120.500 0.131 0.000 2.347 236 R HA 0.103 4.443 4.340 -0.000 0.000 0.304 236 R C -0.545 175.793 176.300 0.063 0.000 1.072 236 R CA -0.239 55.899 56.100 0.063 0.000 0.980 236 R CB 0.227 30.590 30.300 0.104 0.000 0.986 236 R HN -0.071 nan 8.270 nan 0.000 0.448 237 I N 5.170 125.756 120.570 0.027 0.000 2.337 237 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 237 I C 1.206 177.336 176.117 0.023 0.000 1.046 237 I CA 0.807 62.134 61.300 0.045 0.000 1.324 237 I CB -0.134 37.887 38.000 0.035 0.000 1.409 237 I HN 0.978 nan 8.210 nan 0.000 0.494 238 G N 5.785 114.618 108.800 0.056 0.000 2.725 238 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.220 238 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.220 238 G C -0.146 174.773 174.900 0.032 0.000 1.357 238 G CA -0.211 44.917 45.100 0.046 0.000 0.866 238 G HN 0.839 nan 8.290 nan 0.000 0.548 239 S N -0.582 115.132 115.700 0.024 0.000 2.693 239 S HA 0.641 5.110 4.470 -0.000 0.000 0.276 239 S C 0.164 174.772 174.600 0.014 0.000 1.192 239 S CA -0.180 58.039 58.200 0.030 0.000 0.994 239 S CB 1.554 64.774 63.200 0.033 0.000 1.012 239 S HN 0.818 nan 8.310 nan 0.000 0.550 240 E N 0.107 120.326 120.200 0.032 0.000 2.414 240 E HA 0.383 4.732 4.350 -0.000 0.000 0.263 240 E C 1.030 177.633 176.600 0.004 0.000 1.000 240 E CA 0.626 57.037 56.400 0.019 0.000 0.914 240 E CB 0.163 29.898 29.700 0.058 0.000 0.948 240 E HN 1.061 nan 8.360 nan 0.000 0.444 241 G N 2.773 111.565 108.800 -0.013 0.000 2.157 241 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.248 241 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.248 241 G C 0.711 175.610 174.900 -0.002 0.000 0.979 241 G CA 0.501 45.599 45.100 -0.004 0.000 0.650 241 G HN 0.591 nan 8.290 nan 0.000 0.529 242 Q N 0.069 119.853 119.800 -0.028 0.000 2.319 242 Q HA 0.311 4.651 4.340 -0.000 0.000 0.202 242 Q C 2.480 178.424 176.000 -0.093 0.000 0.896 242 Q CA 1.076 56.842 55.803 -0.063 0.000 0.942 242 Q CB -0.323 28.360 28.738 -0.093 0.000 1.083 242 Q HN 0.546 nan 8.270 nan 0.000 0.510 243 G N 0.618 109.392 108.800 -0.044 0.000 2.491 243 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.218 243 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.218 243 G C 1.046 175.981 174.900 0.059 0.000 1.180 243 G CA 0.540 45.631 45.100 -0.016 0.000 0.774 243 G HN 0.479 nan 8.290 nan 0.000 0.562 244 F N 0.363 120.282 119.950 -0.052 0.000 2.325 244 F HA 0.121 4.648 4.527 -0.000 0.000 0.299 244 F C 2.336 178.123 175.800 -0.021 0.000 1.090 244 F CA 0.326 58.316 58.000 -0.017 0.000 1.392 244 F CB 0.184 39.180 39.000 -0.007 0.000 1.053 244 F HN 0.069 nan 8.300 nan 0.000 0.521 245 L N 0.576 121.786 121.223 -0.022 0.000 2.027 245 L HA -0.202 4.137 4.340 -0.000 0.000 0.206 245 L C 2.104 178.860 176.870 -0.191 0.000 1.074 245 L CA 1.971 56.755 54.840 -0.094 0.000 0.745 245 L CB -0.970 41.047 42.059 -0.071 0.000 0.898 245 L HN 0.193 nan 8.230 nan 0.000 0.433 246 I N 0.518 120.890 120.570 -0.330 0.000 2.208 246 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 246 I C 2.826 178.889 176.117 -0.090 0.000 1.097 246 I CA 1.194 62.237 61.300 -0.428 0.000 1.363 246 I CB -0.475 37.198 38.000 -0.545 0.000 1.051 246 I HN 0.322 nan 8.210 nan 0.000 0.413 247 A N 0.344 123.101 122.820 -0.106 0.000 1.877 247 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 247 A C 2.416 179.888 177.584 -0.187 0.000 1.186 247 A CA 1.712 53.706 52.037 -0.072 0.000 0.620 247 A CB -0.963 17.975 19.000 -0.104 0.000 0.822 247 A HN 0.233 nan 8.150 nan 0.000 0.443 248 V N 0.259 119.966 119.914 -0.345 0.000 2.407 248 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 248 V C 2.686 178.734 176.094 -0.077 0.000 1.055 248 V CA 1.973 64.113 62.300 -0.267 0.000 1.049 248 V CB -0.795 30.861 31.823 -0.279 0.000 0.662 248 V HN 0.440 nan 8.190 nan 0.000 0.455 249 R N 0.470 120.992 120.500 0.037 0.000 2.115 249 R HA 0.000 4.340 4.340 -0.000 0.000 0.226 249 R C 2.386 178.761 176.300 0.125 0.000 1.100 249 R CA 1.219 57.429 56.100 0.184 0.000 0.980 249 R CB -1.216 29.367 30.300 0.472 0.000 0.875 249 R HN 0.560 nan 8.270 nan 0.000 0.445 250 G N 0.851 109.741 108.800 0.150 0.000 2.422 250 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 250 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 250 G C 1.562 176.369 174.900 -0.154 0.000 1.140 250 G CA 0.101 45.202 45.100 0.001 0.000 0.775 250 G HN 0.187 nan 8.290 nan 0.000 0.545 251 L N 0.602 121.758 121.223 -0.113 0.000 2.131 251 L HA -0.076 4.263 4.340 -0.000 0.000 0.210 251 L C 2.669 179.472 176.870 -0.113 0.000 1.092 251 L CA 0.581 55.358 54.840 -0.105 0.000 0.759 251 L CB -0.348 41.663 42.059 -0.080 0.000 0.903 251 L HN 0.143 nan 8.230 nan 0.000 0.435 252 N N 0.439 119.064 118.700 -0.124 0.000 2.058 252 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 252 N C 1.861 177.260 175.510 -0.184 0.000 1.037 252 N CA 1.753 54.726 53.050 -0.128 0.000 0.848 252 N CB -0.658 37.760 38.487 -0.115 0.000 1.021 252 N HN 0.358 nan 8.380 nan 0.000 0.422 253 G N 0.156 108.779 108.800 -0.295 0.000 2.408 253 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 253 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 253 G C 1.605 176.365 174.900 -0.233 0.000 1.150 253 G CA 1.008 45.888 45.100 -0.366 0.000 0.776 253 G HN 0.434 nan 8.290 nan 0.000 0.542 254 G N 0.508 109.198 108.800 -0.183 0.000 2.422 254 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 254 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 254 G C 1.941 176.796 174.900 -0.076 0.000 1.146 254 G CA 0.717 45.751 45.100 -0.110 0.000 0.769 254 G HN 0.434 nan 8.290 nan 0.000 0.547 255 R N -0.268 120.187 120.500 -0.076 0.000 2.075 255 R HA 0.115 4.455 4.340 -0.000 0.000 0.232 255 R C 2.548 178.827 176.300 -0.035 0.000 1.126 255 R CA 0.924 56.998 56.100 -0.043 0.000 0.963 255 R CB -0.308 29.970 30.300 -0.036 0.000 0.858 255 R HN 0.373 nan 8.270 nan 0.000 0.435 256 I N 1.120 121.652 120.570 -0.062 0.000 2.202 256 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 256 I C 1.598 177.706 176.117 -0.014 0.000 1.091 256 I CA 1.089 62.359 61.300 -0.050 0.000 1.368 256 I CB -0.287 37.651 38.000 -0.104 0.000 1.058 256 I HN 0.178 nan 8.210 nan 0.000 0.410 257 N N 0.860 119.552 118.700 -0.012 0.000 2.216 257 N HA -0.121 4.618 4.740 -0.000 0.000 0.183 257 N C 1.910 177.427 175.510 0.011 0.000 1.017 257 N CA 1.180 54.281 53.050 0.085 0.000 0.861 257 N CB -0.224 38.363 38.487 0.167 0.000 0.986 257 N HN 0.381 nan 8.380 nan 0.000 0.428 258 I N 0.775 121.315 120.570 -0.051 0.000 2.439 258 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 258 I C 1.926 178.013 176.117 -0.051 0.000 1.139 258 I CA 0.621 61.840 61.300 -0.135 0.000 1.438 258 I CB 0.012 37.926 38.000 -0.143 0.000 1.085 258 I HN 0.022 nan 8.210 nan 0.000 0.427 259 A N -0.340 122.494 122.820 0.023 0.000 1.930 259 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 259 A C 2.364 180.010 177.584 0.104 0.000 1.175 259 A CA 1.900 53.989 52.037 0.085 0.000 0.627 259 A CB -0.689 18.355 19.000 0.072 0.000 0.815 259 A HN 0.472 nan 8.150 nan 0.000 0.443 260 S N -0.915 114.836 115.700 0.086 0.000 2.383 260 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 260 S C 1.881 176.557 174.600 0.128 0.000 1.026 260 S CA 1.319 59.581 58.200 0.104 0.000 0.981 260 S CB -0.615 62.659 63.200 0.124 0.000 0.818 260 S HN 0.726 nan 8.310 nan 0.000 0.472 261 C N 1.193 120.568 119.300 0.124 0.000 2.440 261 C HA 0.014 4.473 4.460 -0.000 0.000 0.278 261 C C 3.035 178.186 174.990 0.269 0.000 1.295 261 C CA 0.593 59.713 59.018 0.171 0.000 1.738 261 C CB -1.345 26.469 27.740 0.124 0.000 1.987 261 C HN 0.524 nan 8.230 nan 0.000 0.492 262 S N 0.990 116.882 115.700 0.320 0.000 2.382 262 S HA -0.072 4.397 4.470 -0.000 0.000 0.228 262 S C 1.730 176.421 174.600 0.151 0.000 1.027 262 S CA 1.139 59.514 58.200 0.292 0.000 0.991 262 S CB -0.332 63.052 63.200 0.306 0.000 0.823 262 S HN 0.561 nan 8.310 nan 0.000 0.469 263 L N 0.843 122.144 121.223 0.131 0.000 2.042 263 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 263 L C 2.763 179.682 176.870 0.082 0.000 1.076 263 L CA 1.345 56.243 54.840 0.097 0.000 0.749 263 L CB -1.178 40.934 42.059 0.088 0.000 0.893 263 L HN 0.423 nan 8.230 nan 0.000 0.432 264 G N -0.518 108.329 108.800 0.078 0.000 2.418 264 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.217 264 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.217 264 G C 1.775 176.641 174.900 -0.058 0.000 1.158 264 G CA 0.806 45.936 45.100 0.049 0.000 0.771 264 G HN 0.469 nan 8.290 nan 0.000 0.545 265 A N 1.167 123.934 122.820 -0.088 0.000 1.902 265 A HA 0.253 4.573 4.320 -0.000 0.000 0.217 265 A C 2.813 180.179 177.584 -0.364 0.000 1.181 265 A CA 2.340 54.155 52.037 -0.370 0.000 0.623 265 A CB -0.794 18.190 19.000 -0.027 0.000 0.818 265 A HN 0.784 nan 8.150 nan 0.000 0.443 266 A N -1.519 121.233 122.820 -0.113 0.000 1.898 266 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 266 A C 2.157 179.699 177.584 -0.070 0.000 1.181 266 A CA 1.679 53.672 52.037 -0.074 0.000 0.620 266 A CB -0.917 18.076 19.000 -0.012 0.000 0.819 266 A HN 0.722 nan 8.150 nan 0.000 0.442 267 H N 0.180 119.188 119.070 -0.102 0.000 2.321 267 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 267 H C 2.318 177.593 175.328 -0.087 0.000 1.087 267 H CA 1.792 57.796 56.048 -0.073 0.000 1.319 267 H CB -0.234 29.496 29.762 -0.054 0.000 1.379 267 H HN 0.402 nan 8.280 nan 0.000 0.501 268 A N 0.125 122.928 122.820 -0.028 0.000 1.933 268 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 268 A C 2.786 180.334 177.584 -0.060 0.000 1.175 268 A CA 1.774 53.774 52.037 -0.062 0.000 0.628 268 A CB -0.685 18.128 19.000 -0.313 0.000 0.814 268 A HN 0.471 nan 8.150 nan 0.000 0.444 269 S N -0.592 115.018 115.700 -0.149 0.000 2.383 269 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 269 S C 1.861 176.473 174.600 0.019 0.000 1.026 269 S CA 1.309 59.512 58.200 0.006 0.000 0.981 269 S CB -0.338 62.856 63.200 -0.010 0.000 0.818 269 S HN 0.348 nan 8.310 nan 0.000 0.472 270 V N 2.285 122.159 119.914 -0.067 0.000 2.358 270 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 270 V C 2.184 178.242 176.094 -0.060 0.000 1.047 270 V CA 1.181 63.432 62.300 -0.081 0.000 1.035 270 V CB -0.545 31.175 31.823 -0.172 0.000 0.658 270 V HN 0.414 nan 8.190 nan 0.000 0.452 271 I N -0.256 120.258 120.570 -0.094 0.000 2.179 271 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 271 I C 2.392 178.551 176.117 0.070 0.000 1.088 271 I CA 1.779 63.064 61.300 -0.025 0.000 1.357 271 I CB -1.087 36.919 38.000 0.009 0.000 1.051 271 I HN 0.276 nan 8.210 nan 0.000 0.409 272 L N 0.077 121.378 121.223 0.130 0.000 2.046 272 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 272 L C 2.565 179.573 176.870 0.231 0.000 1.077 272 L CA 1.550 56.523 54.840 0.222 0.000 0.747 272 L CB -0.902 41.339 42.059 0.303 0.000 0.896 272 L HN 0.242 nan 8.230 nan 0.000 0.432 273 T N -1.066 113.612 114.554 0.207 0.000 2.708 273 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 273 T C 2.094 176.841 174.700 0.078 0.000 1.037 273 T CA 0.966 63.152 62.100 0.143 0.000 1.146 273 T CB -0.198 68.742 68.868 0.120 0.000 0.865 273 T HN 0.189 nan 8.240 nan 0.000 0.435 274 R N 1.369 121.901 120.500 0.053 0.000 2.083 274 R HA -0.130 4.209 4.340 -0.000 0.000 0.237 274 R C 1.713 178.033 176.300 0.033 0.000 1.137 274 R CA 1.810 57.927 56.100 0.028 0.000 0.951 274 R CB -0.768 29.536 30.300 0.007 0.000 0.851 274 R HN 0.338 nan 8.270 nan 0.000 0.434 275 D N -0.673 119.760 120.400 0.055 0.000 2.117 275 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 275 D C 1.871 178.198 176.300 0.044 0.000 0.987 275 D CA 1.023 55.055 54.000 0.052 0.000 0.829 275 D CB -0.588 40.259 40.800 0.078 0.000 0.961 275 D HN 0.458 nan 8.370 nan 0.000 0.460 276 H N 0.723 119.761 119.070 -0.053 0.000 2.353 276 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 276 H C 2.249 177.510 175.328 -0.111 0.000 1.090 276 H CA 0.843 56.813 56.048 -0.130 0.000 1.327 276 H CB -0.085 29.464 29.762 -0.356 0.000 1.383 276 H HN 0.112 nan 8.280 nan 0.000 0.508 277 L N 0.288 121.469 121.223 -0.071 0.000 2.131 277 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 277 L C 2.151 178.961 176.870 -0.100 0.000 1.092 277 L CA 1.308 56.094 54.840 -0.091 0.000 0.759 277 L CB -0.413 41.640 42.059 -0.009 0.000 0.903 277 L HN 0.354 nan 8.230 nan 0.000 0.435 278 N N -1.116 117.542 118.700 -0.071 0.000 2.354 278 N HA -0.093 4.647 4.740 -0.000 0.000 0.179 278 N C 1.680 177.144 175.510 -0.077 0.000 1.021 278 N CA 0.515 53.533 53.050 -0.054 0.000 0.887 278 N CB 0.359 38.831 38.487 -0.025 0.000 0.974 278 N HN 0.066 nan 8.380 nan 0.000 0.437 279 V N 0.322 120.166 119.914 -0.117 0.000 2.672 279 V HA 0.060 4.180 4.120 -0.000 0.000 0.242 279 V C 1.090 177.077 176.094 -0.178 0.000 1.059 279 V CA 0.425 62.653 62.300 -0.121 0.000 1.081 279 V CB -0.087 31.682 31.823 -0.090 0.000 0.752 279 V HN 0.201 nan 8.190 nan 0.000 0.472 280 R N 2.482 122.785 120.500 -0.329 0.000 2.401 280 R HA 0.218 4.558 4.340 -0.000 0.000 0.299 280 R C -0.499 175.681 176.300 -0.199 0.000 1.064 280 R CA 0.393 56.287 56.100 -0.343 0.000 1.000 280 R CB 0.256 30.150 30.300 -0.677 0.000 0.973 280 R HN 0.421 nan 8.270 nan 0.000 0.438 281 K N 3.476 123.799 120.400 -0.128 0.000 2.221 281 K HA 0.343 4.663 4.320 -0.000 0.000 0.258 281 K C -0.475 176.087 176.600 -0.062 0.000 0.944 281 K CA -0.879 55.366 56.287 -0.070 0.000 0.823 281 K CB 1.928 34.397 32.500 -0.052 0.000 1.113 281 K HN 0.385 nan 8.250 nan 0.000 0.431 282 Q N 1.533 121.322 119.800 -0.018 0.000 2.340 282 Q HA 0.303 4.643 4.340 -0.000 0.000 0.276 282 Q C -0.670 175.362 176.000 0.052 0.000 1.048 282 Q CA -0.662 55.086 55.803 -0.091 0.000 0.832 282 Q CB 1.652 30.365 28.738 -0.041 0.000 1.373 282 Q HN 0.670 nan 8.270 nan 0.000 0.409 283 F N 0.622 120.565 119.950 -0.012 0.000 3.057 283 F HA -0.270 4.257 4.527 -0.000 0.000 0.287 283 F C 1.157 176.949 175.800 -0.014 0.000 0.834 283 F CA 1.087 59.080 58.000 -0.012 0.000 1.147 283 F CB -1.822 37.171 39.000 -0.013 0.000 1.245 283 F HN 0.919 nan 8.300 nan 0.000 0.509 284 G N -1.199 107.640 108.800 0.064 0.000 2.162 284 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.260 284 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.260 284 G C -0.008 174.918 174.900 0.042 0.000 0.976 284 G CA 0.588 45.713 45.100 0.042 0.000 0.655 284 G HN 0.465 nan 8.290 nan 0.000 0.533 285 E N -0.456 119.780 120.200 0.061 0.000 2.416 285 E HA 0.466 4.816 4.350 -0.000 0.000 0.273 285 E C -2.869 173.746 176.600 0.026 0.000 0.935 285 E CA -1.961 54.462 56.400 0.040 0.000 0.784 285 E CB 1.794 31.523 29.700 0.049 0.000 1.301 285 E HN 0.017 nan 8.360 nan 0.000 0.454 286 P HA 0.152 nan 4.420 nan 0.000 0.269 286 P C 0.984 178.280 177.300 -0.007 0.000 1.215 286 P CA -0.021 63.065 63.100 -0.025 0.000 0.780 286 P CB 0.606 32.289 31.700 -0.029 0.000 0.898 287 L N 1.642 122.846 121.223 -0.032 0.000 2.187 287 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 287 L C 2.176 179.053 176.870 0.011 0.000 1.100 287 L CA 1.632 56.474 54.840 0.003 0.000 0.765 287 L CB -0.865 41.179 42.059 -0.025 0.000 0.904 287 L HN 0.445 nan 8.230 nan 0.000 0.437 288 A N 0.009 122.825 122.820 -0.007 0.000 2.178 288 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 288 A C 2.418 180.010 177.584 0.014 0.000 1.157 288 A CA 1.577 53.617 52.037 0.005 0.000 0.689 288 A CB -0.477 18.521 19.000 -0.003 0.000 0.787 288 A HN 0.543 nan 8.150 nan 0.000 0.465 289 S N 0.033 115.740 115.700 0.012 0.000 2.522 289 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 289 S C 0.468 175.069 174.600 0.001 0.000 0.986 289 S CA -0.164 58.041 58.200 0.009 0.000 0.929 289 S CB -0.336 62.870 63.200 0.010 0.000 0.769 289 S HN 0.499 nan 8.310 nan 0.000 0.529 290 N N 2.646 121.349 118.700 0.006 0.000 2.408 290 N HA 0.118 4.858 4.740 -0.000 0.000 0.257 290 N C 0.759 176.263 175.510 -0.011 0.000 1.064 290 N CA -0.030 53.016 53.050 -0.007 0.000 0.952 290 N CB 1.265 39.761 38.487 0.016 0.000 1.093 290 N HN 0.488 nan 8.380 nan 0.000 0.490 291 Q N 2.352 122.112 119.800 -0.067 0.000 2.152 291 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 291 Q C 1.146 177.004 176.000 -0.237 0.000 0.985 291 Q CA 1.602 57.302 55.803 -0.172 0.000 0.863 291 Q CB -0.046 28.506 28.738 -0.311 0.000 0.904 291 Q HN 0.690 nan 8.270 nan 0.000 0.422 292 Y N 0.667 120.816 120.300 -0.251 0.000 2.181 292 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 292 Y C 1.715 177.596 175.900 -0.031 0.000 1.146 292 Y CA 1.605 59.599 58.100 -0.178 0.000 1.164 292 Y CB -0.119 38.270 38.460 -0.118 0.000 0.982 292 Y HN 0.104 nan 8.280 nan 0.000 0.515 293 L N -0.477 120.763 121.223 0.028 0.000 2.109 293 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 293 L C 2.370 179.242 176.870 0.003 0.000 1.086 293 L CA 1.324 56.162 54.840 -0.002 0.000 0.760 293 L CB -0.714 41.383 42.059 0.062 0.000 0.910 293 L HN 0.266 nan 8.230 nan 0.000 0.437 294 Q N -0.427 119.407 119.800 0.056 0.000 2.050 294 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 294 Q C 2.224 178.354 176.000 0.216 0.000 0.980 294 Q CA 1.507 57.389 55.803 0.131 0.000 0.840 294 Q CB -0.160 28.691 28.738 0.188 0.000 0.898 294 Q HN 0.322 nan 8.270 nan 0.000 0.424 295 F N 0.692 120.574 119.950 -0.112 0.000 2.186 295 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 295 F C 2.479 178.172 175.800 -0.178 0.000 1.090 295 F CA 1.170 59.090 58.000 -0.133 0.000 1.307 295 F CB -0.978 37.939 39.000 -0.138 0.000 1.019 295 F HN 0.023 nan 8.300 nan 0.000 0.489 296 T N 0.589 115.097 114.554 -0.075 0.000 2.746 296 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 296 T C 2.093 176.754 174.700 -0.065 0.000 1.039 296 T CA 1.243 63.257 62.100 -0.143 0.000 1.142 296 T CB -0.630 68.102 68.868 -0.228 0.000 0.866 296 T HN 0.127 nan 8.240 nan 0.000 0.444 297 L N 1.348 122.551 121.223 -0.033 0.000 2.083 297 L HA 0.087 4.426 4.340 -0.000 0.000 0.209 297 L C 2.576 179.426 176.870 -0.034 0.000 1.083 297 L CA 1.725 56.551 54.840 -0.022 0.000 0.752 297 L CB -0.909 41.148 42.059 -0.003 0.000 0.899 297 L HN 0.218 nan 8.230 nan 0.000 0.433 298 A N -0.852 121.945 122.820 -0.040 0.000 1.902 298 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 298 A C 2.001 179.543 177.584 -0.070 0.000 1.181 298 A CA 1.890 53.884 52.037 -0.072 0.000 0.623 298 A CB -0.778 18.137 19.000 -0.141 0.000 0.818 298 A HN 0.513 nan 8.150 nan 0.000 0.443 299 D N -0.413 119.948 120.400 -0.066 0.000 2.117 299 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 299 D C 2.049 178.326 176.300 -0.039 0.000 0.982 299 D CA 1.430 55.399 54.000 -0.051 0.000 0.828 299 D CB -0.370 40.402 40.800 -0.048 0.000 0.967 299 D HN 0.492 nan 8.370 nan 0.000 0.464 300 M N 0.550 120.124 119.600 -0.043 0.000 2.080 300 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 300 M C 2.309 178.587 176.300 -0.036 0.000 1.068 300 M CA 1.704 56.979 55.300 -0.042 0.000 1.109 300 M CB -0.204 32.370 32.600 -0.044 0.000 1.342 300 M HN -0.019 nan 8.290 nan 0.000 0.405 301 A N -0.318 122.478 122.820 -0.040 0.000 1.898 301 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 301 A C 2.205 179.780 177.584 -0.015 0.000 1.181 301 A CA 2.180 54.194 52.037 -0.037 0.000 0.620 301 A CB -1.173 17.801 19.000 -0.043 0.000 0.819 301 A HN 0.469 nan 8.150 nan 0.000 0.442 302 T N -0.249 114.296 114.554 -0.015 0.000 2.746 302 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 302 T C 2.036 176.759 174.700 0.039 0.000 1.039 302 T CA 1.702 63.804 62.100 0.003 0.000 1.142 302 T CB -0.226 68.635 68.868 -0.012 0.000 0.866 302 T HN 0.517 nan 8.240 nan 0.000 0.444 303 R N 0.178 120.701 120.500 0.038 0.000 2.148 303 R HA 0.108 4.448 4.340 -0.000 0.000 0.223 303 R C 2.311 178.664 176.300 0.088 0.000 1.088 303 R CA 0.498 56.644 56.100 0.077 0.000 0.985 303 R CB -0.368 29.939 30.300 0.013 0.000 0.880 303 R HN 0.236 nan 8.270 nan 0.000 0.451 304 L N 0.471 121.722 121.223 0.046 0.000 2.027 304 L HA -0.109 4.230 4.340 -0.000 0.000 0.206 304 L C 1.933 178.856 176.870 0.088 0.000 1.074 304 L CA 1.607 56.480 54.840 0.056 0.000 0.745 304 L CB -0.358 41.714 42.059 0.022 0.000 0.898 304 L HN -0.125 nan 8.230 nan 0.000 0.433 305 V N 0.402 120.358 119.914 0.069 0.000 2.332 305 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 305 V C 2.847 178.990 176.094 0.081 0.000 1.055 305 V CA 1.690 64.028 62.300 0.063 0.000 1.038 305 V CB -1.428 30.417 31.823 0.036 0.000 0.651 305 V HN 0.631 nan 8.190 nan 0.000 0.450 306 A N -0.101 122.790 122.820 0.119 0.000 1.902 306 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 306 A C 2.422 180.142 177.584 0.228 0.000 1.181 306 A CA 2.069 54.191 52.037 0.141 0.000 0.623 306 A CB -0.753 18.384 19.000 0.227 0.000 0.818 306 A HN 0.571 nan 8.150 nan 0.000 0.443 307 A N -0.309 122.733 122.820 0.370 0.000 1.902 307 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 307 A C 2.245 179.944 177.584 0.191 0.000 1.181 307 A CA 1.737 54.004 52.037 0.383 0.000 0.623 307 A CB -0.486 18.653 19.000 0.233 0.000 0.818 307 A HN 0.567 nan 8.150 nan 0.000 0.443 308 R N -0.276 120.299 120.500 0.126 0.000 2.081 308 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 308 R C 1.958 178.286 176.300 0.045 0.000 1.131 308 R CA 1.521 57.667 56.100 0.076 0.000 0.960 308 R CB -0.419 29.919 30.300 0.062 0.000 0.856 308 R HN 0.512 nan 8.270 nan 0.000 0.436 309 L N 0.108 121.352 121.223 0.034 0.000 2.046 309 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 309 L C 2.682 179.541 176.870 -0.018 0.000 1.077 309 L CA 1.093 55.931 54.840 -0.003 0.000 0.747 309 L CB -0.376 41.670 42.059 -0.022 0.000 0.896 309 L HN 0.312 nan 8.230 nan 0.000 0.432 310 M N -0.747 118.842 119.600 -0.018 0.000 2.086 310 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 310 M C 2.392 178.695 176.300 0.004 0.000 1.067 310 M CA 1.555 56.832 55.300 -0.037 0.000 1.116 310 M CB -0.838 31.733 32.600 -0.049 0.000 1.348 310 M HN 0.106 nan 8.290 nan 0.000 0.407 311 V N 0.041 119.979 119.914 0.040 0.000 2.358 311 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 311 V C 2.426 178.519 176.094 -0.003 0.000 1.047 311 V CA 1.631 63.949 62.300 0.029 0.000 1.035 311 V CB -0.677 31.175 31.823 0.049 0.000 0.658 311 V HN 0.448 nan 8.190 nan 0.000 0.452 312 R N 0.149 120.646 120.500 -0.005 0.000 2.115 312 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 312 R C 2.299 178.582 176.300 -0.028 0.000 1.111 312 R CA 1.329 57.417 56.100 -0.020 0.000 0.976 312 R CB -0.518 29.772 30.300 -0.016 0.000 0.870 312 R HN 0.621 nan 8.270 nan 0.000 0.445 313 N N 0.918 119.601 118.700 -0.028 0.000 2.142 313 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 313 N C 1.679 177.167 175.510 -0.036 0.000 1.023 313 N CA 1.291 54.321 53.050 -0.034 0.000 0.852 313 N CB 0.079 38.541 38.487 -0.042 0.000 0.998 313 N HN 0.181 nan 8.380 nan 0.000 0.424 314 A N 0.985 123.784 122.820 -0.035 0.000 1.898 314 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 314 A C 2.410 179.962 177.584 -0.054 0.000 1.181 314 A CA 1.598 53.612 52.037 -0.039 0.000 0.620 314 A CB -0.865 18.116 19.000 -0.032 0.000 0.819 314 A HN 0.471 nan 8.150 nan 0.000 0.442 315 A N -0.491 122.293 122.820 -0.059 0.000 1.908 315 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 315 A C 2.232 179.773 177.584 -0.072 0.000 1.181 315 A CA 1.886 53.873 52.037 -0.083 0.000 0.627 315 A CB -0.949 18.001 19.000 -0.084 0.000 0.818 315 A HN 0.389 nan 8.150 nan 0.000 0.445 316 V N -0.217 119.666 119.914 -0.052 0.000 2.358 316 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 316 V C 3.055 179.127 176.094 -0.038 0.000 1.047 316 V CA 1.861 64.137 62.300 -0.041 0.000 1.035 316 V CB -1.209 30.594 31.823 -0.032 0.000 0.658 316 V HN 0.621 nan 8.190 nan 0.000 0.452 317 A N -0.267 122.530 122.820 -0.038 0.000 1.940 317 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 317 A C 2.161 179.725 177.584 -0.034 0.000 1.176 317 A CA 2.150 54.168 52.037 -0.032 0.000 0.631 317 A CB -0.539 18.443 19.000 -0.031 0.000 0.814 317 A HN 0.451 nan 8.150 nan 0.000 0.446 318 L N 0.478 121.671 121.223 -0.049 0.000 2.027 318 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 318 L C 2.777 179.618 176.870 -0.048 0.000 1.074 318 L CA 2.600 57.406 54.840 -0.056 0.000 0.745 318 L CB -0.745 41.258 42.059 -0.094 0.000 0.898 318 L HN 0.689 nan 8.230 nan 0.000 0.433 319 Q N -1.172 118.595 119.800 -0.055 0.000 2.291 319 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 319 Q C 1.340 177.330 176.000 -0.018 0.000 0.970 319 Q CA 1.665 57.444 55.803 -0.039 0.000 0.876 319 Q CB -0.503 28.208 28.738 -0.045 0.000 0.935 319 Q HN 0.622 nan 8.270 nan 0.000 0.455 320 E N 0.931 121.120 120.200 -0.018 0.000 2.489 320 E HA -0.017 4.332 4.350 -0.000 0.000 0.193 320 E C -0.560 176.037 176.600 -0.004 0.000 1.057 320 E CA 0.077 56.471 56.400 -0.010 0.000 0.866 320 E CB 0.223 29.916 29.700 -0.012 0.000 0.916 320 E HN 0.386 nan 8.360 nan 0.000 0.500 321 E N 0.855 121.053 120.200 -0.004 0.000 2.637 321 E HA -0.223 4.127 4.350 -0.000 0.000 0.265 321 E C -0.411 176.191 176.600 0.004 0.000 1.073 321 E CA 0.204 56.607 56.400 0.005 0.000 0.778 321 E CB -0.969 28.739 29.700 0.013 0.000 1.362 321 E HN 0.254 nan 8.360 nan 0.000 0.413 322 R N 0.687 121.185 120.500 -0.003 0.000 2.694 322 R HA 0.107 4.447 4.340 -0.000 0.000 0.268 322 R C 1.209 177.509 176.300 -0.000 0.000 1.061 322 R CA -0.299 55.798 56.100 -0.003 0.000 1.133 322 R CB 0.423 30.718 30.300 -0.009 0.000 1.020 322 R HN -0.023 nan 8.270 nan 0.000 0.475 323 K N 1.588 121.989 120.400 0.002 0.000 2.442 323 K HA -0.097 4.223 4.320 -0.000 0.000 0.198 323 K C 0.833 177.435 176.600 0.002 0.000 1.042 323 K CA 1.083 57.373 56.287 0.005 0.000 0.958 323 K CB -0.044 32.460 32.500 0.006 0.000 0.766 323 K HN 0.610 nan 8.250 nan 0.000 0.474 324 D N -0.868 119.530 120.400 -0.003 0.000 2.369 324 D HA 0.093 4.733 4.640 -0.000 0.000 0.211 324 D C 1.417 177.711 176.300 -0.010 0.000 1.077 324 D CA 0.236 54.233 54.000 -0.006 0.000 0.842 324 D CB 0.044 40.838 40.800 -0.010 0.000 0.947 324 D HN -0.074 nan 8.370 nan 0.000 0.509 325 A N 1.003 123.816 122.820 -0.011 0.000 1.883 325 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 325 A C 2.331 179.903 177.584 -0.019 0.000 1.186 325 A CA 1.805 53.831 52.037 -0.019 0.000 0.624 325 A CB -0.925 18.063 19.000 -0.020 0.000 0.822 325 A HN 0.161 nan 8.150 nan 0.000 0.444 326 V N -0.199 119.708 119.914 -0.011 0.000 2.332 326 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 326 V C 3.035 179.125 176.094 -0.008 0.000 1.055 326 V CA 2.083 64.377 62.300 -0.010 0.000 1.038 326 V CB -1.293 30.530 31.823 0.001 0.000 0.651 326 V HN 0.636 nan 8.190 nan 0.000 0.450 327 A N -0.474 122.344 122.820 -0.003 0.000 1.930 327 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 327 A C 2.211 179.792 177.584 -0.005 0.000 1.175 327 A CA 1.513 53.550 52.037 -0.001 0.000 0.627 327 A CB -0.480 18.520 19.000 0.001 0.000 0.815 327 A HN 0.500 nan 8.150 nan 0.000 0.443 328 L N -0.863 120.353 121.223 -0.012 0.000 2.093 328 L HA -0.229 4.110 4.340 -0.000 0.000 0.208 328 L C 2.621 179.482 176.870 -0.013 0.000 1.085 328 L CA 1.039 55.869 54.840 -0.017 0.000 0.755 328 L CB -0.604 41.440 42.059 -0.025 0.000 0.904 328 L HN 0.483 nan 8.230 nan 0.000 0.435 329 C N -1.117 118.171 119.300 -0.019 0.000 2.440 329 C HA -0.122 4.338 4.460 -0.000 0.000 0.278 329 C C 3.098 178.085 174.990 -0.004 0.000 1.295 329 C CA 1.003 60.008 59.018 -0.022 0.000 1.738 329 C CB -0.588 27.127 27.740 -0.042 0.000 1.987 329 C HN 0.488 nan 8.230 nan 0.000 0.492 330 S N 0.620 116.321 115.700 0.002 0.000 2.368 330 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 330 S C 1.828 176.448 174.600 0.034 0.000 1.029 330 S CA 1.370 59.579 58.200 0.015 0.000 0.988 330 S CB -0.300 62.908 63.200 0.014 0.000 0.838 330 S HN 0.570 nan 8.310 nan 0.000 0.462 331 M N 1.155 120.774 119.600 0.031 0.000 2.117 331 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 331 M C 2.500 178.852 176.300 0.088 0.000 1.065 331 M CA 1.483 56.813 55.300 0.049 0.000 1.114 331 M CB -0.567 32.041 32.600 0.013 0.000 1.361 331 M HN 0.399 nan 8.290 nan 0.000 0.408 332 A N 0.228 123.084 122.820 0.061 0.000 1.902 332 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 332 A C 2.251 179.911 177.584 0.126 0.000 1.181 332 A CA 1.579 53.672 52.037 0.094 0.000 0.623 332 A CB -0.588 18.438 19.000 0.044 0.000 0.818 332 A HN 0.299 nan 8.150 nan 0.000 0.443 333 K N -0.273 120.175 120.400 0.079 0.000 2.057 333 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 333 K C 1.961 178.614 176.600 0.088 0.000 1.049 333 K CA 1.715 58.045 56.287 0.071 0.000 0.931 333 K CB -0.560 31.962 32.500 0.036 0.000 0.714 333 K HN 0.382 nan 8.250 nan 0.000 0.440 334 L N 0.778 122.057 121.223 0.093 0.000 1.989 334 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 334 L C 2.315 179.255 176.870 0.117 0.000 1.071 334 L CA 1.800 56.695 54.840 0.091 0.000 0.749 334 L CB -1.016 41.099 42.059 0.093 0.000 0.890 334 L HN 0.185 nan 8.230 nan 0.000 0.431 335 F N 0.308 120.275 119.950 0.028 0.000 2.075 335 F HA -0.151 4.375 4.527 -0.000 0.000 0.297 335 F C 2.316 178.144 175.800 0.046 0.000 1.113 335 F CA 1.891 59.911 58.000 0.032 0.000 1.218 335 F CB -0.688 38.326 39.000 0.023 0.000 0.984 335 F HN 0.183 nan 8.300 nan 0.000 0.472 336 A N -0.313 122.608 122.820 0.169 0.000 1.898 336 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 336 A C 2.224 179.828 177.584 0.034 0.000 1.181 336 A CA 2.410 54.499 52.037 0.086 0.000 0.620 336 A CB -1.629 17.468 19.000 0.160 0.000 0.819 336 A HN 0.531 nan 8.150 nan 0.000 0.442 337 T N -2.605 111.990 114.554 0.068 0.000 2.867 337 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 337 T C 1.374 176.112 174.700 0.064 0.000 1.057 337 T CA 1.561 63.720 62.100 0.099 0.000 1.136 337 T CB -0.369 68.568 68.868 0.116 0.000 0.874 337 T HN 0.307 nan 8.240 nan 0.000 0.466 338 D N 1.234 121.630 120.400 -0.007 0.000 2.091 338 D HA -0.032 4.608 4.640 -0.000 0.000 0.199 338 D C 2.480 178.754 176.300 -0.042 0.000 0.980 338 D CA 0.954 54.944 54.000 -0.016 0.000 0.831 338 D CB -0.180 40.577 40.800 -0.071 0.000 0.987 338 D HN 0.391 nan 8.370 nan 0.000 0.460 339 E N 0.077 120.145 120.200 -0.220 0.000 2.077 339 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 339 E C 2.414 178.951 176.600 -0.105 0.000 0.989 339 E CA 0.453 56.703 56.400 -0.250 0.000 0.800 339 E CB -0.472 28.908 29.700 -0.532 0.000 0.746 339 E HN 0.303 nan 8.360 nan 0.000 0.452 340 C N 0.660 119.935 119.300 -0.043 0.000 2.440 340 C HA -0.086 4.374 4.460 -0.000 0.000 0.278 340 C C 2.498 177.502 174.990 0.024 0.000 1.295 340 C CA 0.163 59.185 59.018 0.007 0.000 1.738 340 C CB -1.223 26.551 27.740 0.057 0.000 1.987 340 C HN 0.376 nan 8.230 nan 0.000 0.492 341 F N 2.658 122.584 119.950 -0.039 0.000 2.134 341 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 341 F C 2.313 178.099 175.800 -0.023 0.000 1.097 341 F CA 1.495 59.476 58.000 -0.032 0.000 1.264 341 F CB -0.633 38.342 39.000 -0.041 0.000 1.001 341 F HN 0.144 nan 8.300 nan 0.000 0.479 342 A N 0.896 123.618 122.820 -0.163 0.000 1.908 342 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 342 A C 2.345 179.792 177.584 -0.228 0.000 1.181 342 A CA 2.054 53.956 52.037 -0.223 0.000 0.627 342 A CB -1.285 17.678 19.000 -0.062 0.000 0.818 342 A HN 0.527 nan 8.150 nan 0.000 0.445 343 I N -0.660 119.816 120.570 -0.155 0.000 2.179 343 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 343 I C 2.504 178.544 176.117 -0.129 0.000 1.088 343 I CA 1.283 62.514 61.300 -0.114 0.000 1.357 343 I CB -0.455 37.499 38.000 -0.075 0.000 1.051 343 I HN 0.389 nan 8.210 nan 0.000 0.409 344 C N 0.342 119.542 119.300 -0.165 0.000 2.425 344 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 344 C C 2.642 177.519 174.990 -0.188 0.000 1.280 344 C CA 1.245 60.185 59.018 -0.130 0.000 1.744 344 C CB -1.477 26.213 27.740 -0.084 0.000 1.989 344 C HN 0.565 nan 8.230 nan 0.000 0.491 345 N N 0.481 118.949 118.700 -0.385 0.000 2.244 345 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 345 N C 1.816 177.235 175.510 -0.152 0.000 1.016 345 N CA 1.298 54.144 53.050 -0.341 0.000 0.866 345 N CB -0.232 37.904 38.487 -0.586 0.000 0.980 345 N HN 0.584 nan 8.380 nan 0.000 0.430 346 Q N -0.652 119.071 119.800 -0.129 0.000 2.123 346 Q HA 0.052 4.392 4.340 -0.000 0.000 0.199 346 Q C 2.007 178.009 176.000 0.004 0.000 0.966 346 Q CA 1.304 57.078 55.803 -0.048 0.000 0.845 346 Q CB -0.120 28.588 28.738 -0.051 0.000 0.907 346 Q HN 0.461 nan 8.270 nan 0.000 0.439 347 A N 1.026 123.848 122.820 0.003 0.000 1.933 347 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 347 A C 2.011 179.674 177.584 0.131 0.000 1.175 347 A CA 0.908 52.998 52.037 0.088 0.000 0.628 347 A CB -0.637 18.405 19.000 0.070 0.000 0.814 347 A HN 0.409 nan 8.150 nan 0.000 0.444 348 L N -1.012 120.224 121.223 0.023 0.000 2.017 348 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 348 L C 2.733 179.648 176.870 0.075 0.000 1.073 348 L CA 2.251 57.095 54.840 0.007 0.000 0.745 348 L CB -0.297 41.758 42.059 -0.006 0.000 0.894 348 L HN 0.490 nan 8.230 nan 0.000 0.432 349 Q N -0.277 119.560 119.800 0.062 0.000 2.096 349 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 349 Q C 2.079 178.144 176.000 0.108 0.000 0.982 349 Q CA 2.069 57.916 55.803 0.073 0.000 0.850 349 Q CB -0.182 28.593 28.738 0.061 0.000 0.901 349 Q HN 0.461 nan 8.270 nan 0.000 0.422 350 M N -0.967 118.712 119.600 0.130 0.000 2.358 350 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 350 M C 1.082 177.442 176.300 0.100 0.000 1.064 350 M CA 1.354 56.733 55.300 0.132 0.000 1.093 350 M CB -0.513 32.161 32.600 0.122 0.000 1.401 350 M HN 0.314 nan 8.290 nan 0.000 0.440 351 H N -0.049 118.985 119.070 -0.060 0.000 2.548 351 H HA 0.276 4.832 4.556 -0.000 0.000 0.265 351 H C 1.493 176.814 175.328 -0.012 0.000 0.969 351 H CA 0.649 56.545 56.048 -0.253 0.000 1.155 351 H CB -0.191 29.374 29.762 -0.328 0.000 1.394 351 H HN 0.521 nan 8.280 nan 0.000 0.570 352 G N -0.147 108.740 108.800 0.145 0.000 2.552 352 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.265 352 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.265 352 G C 1.609 176.534 174.900 0.042 0.000 1.234 352 G CA 0.072 45.242 45.100 0.117 0.000 0.944 352 G HN 0.525 nan 8.290 nan 0.000 0.568 353 G N -1.325 107.445 108.800 -0.051 0.000 2.450 353 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.220 353 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.220 353 G C 1.515 176.265 174.900 -0.251 0.000 1.130 353 G CA 1.963 46.949 45.100 -0.190 0.000 0.760 353 G HN 0.700 nan 8.290 nan 0.000 0.557 354 Y N 0.924 121.120 120.300 -0.174 0.000 2.274 354 Y HA -0.013 4.536 4.550 -0.000 0.000 0.290 354 Y C 2.946 178.575 175.900 -0.453 0.000 1.145 354 Y CA 0.684 58.502 58.100 -0.470 0.000 1.203 354 Y CB -0.522 37.423 38.460 -0.859 0.000 0.984 354 Y HN 0.205 nan 8.280 nan 0.000 0.533 355 G N -1.766 106.981 108.800 -0.088 0.000 2.509 355 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 355 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 355 G C 1.240 176.166 174.900 0.044 0.000 1.124 355 G CA 0.442 45.503 45.100 -0.065 0.000 0.776 355 G HN 0.463 nan 8.290 nan 0.000 0.547 356 Y N 0.551 120.802 120.300 -0.082 0.000 2.511 356 Y HA 0.417 4.966 4.550 -0.001 0.000 0.279 356 Y C 0.968 176.854 175.900 -0.024 0.000 1.157 356 Y CA -0.663 57.408 58.100 -0.049 0.000 1.300 356 Y CB 0.177 38.603 38.460 -0.057 0.000 1.052 356 Y HN -0.081 nan 8.280 nan 0.000 0.529 357 L N 1.042 122.303 121.223 0.064 0.000 2.312 357 L HA 0.201 4.541 4.340 -0.000 0.000 0.281 357 L C 1.268 178.187 176.870 0.081 0.000 1.070 357 L CA -0.693 54.190 54.840 0.072 0.000 0.805 357 L CB 0.986 43.147 42.059 0.171 0.000 1.174 357 L HN -0.137 nan 8.230 nan 0.000 0.434 358 K N 1.025 121.432 120.400 0.011 0.000 2.442 358 K HA -0.110 4.210 4.320 -0.000 0.000 0.198 358 K C 0.834 177.432 176.600 -0.003 0.000 1.044 358 K CA 0.791 57.068 56.287 -0.018 0.000 0.948 358 K CB -0.046 32.428 32.500 -0.043 0.000 0.762 358 K HN 0.556 nan 8.250 nan 0.000 0.472 359 D N -0.403 120.034 120.400 0.061 0.000 2.348 359 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 359 D C -0.181 176.001 176.300 -0.197 0.000 0.970 359 D CA 0.659 54.634 54.000 -0.042 0.000 0.889 359 D CB 0.078 40.874 40.800 -0.007 0.000 0.912 359 D HN 0.133 nan 8.370 nan 0.000 0.524 360 Y N -0.279 119.997 120.300 -0.041 0.000 2.331 360 Y HA 0.432 4.982 4.550 -0.000 0.000 0.338 360 Y C 1.160 176.968 175.900 -0.155 0.000 0.992 360 Y CA -0.917 57.142 58.100 -0.067 0.000 1.121 360 Y CB 1.816 40.252 38.460 -0.039 0.000 1.184 360 Y HN -0.219 nan 8.280 nan 0.000 0.469 361 A N 2.441 125.195 122.820 -0.109 0.000 1.978 361 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 361 A C 2.204 179.552 177.584 -0.393 0.000 1.170 361 A CA 2.254 54.109 52.037 -0.303 0.000 0.636 361 A CB -1.146 17.662 19.000 -0.321 0.000 0.810 361 A HN 0.836 nan 8.150 nan 0.000 0.448 362 V N -0.845 118.972 119.914 -0.161 0.000 2.317 362 V HA -0.407 3.713 4.120 -0.000 0.000 0.251 362 V C 2.339 178.397 176.094 -0.060 0.000 1.065 362 V CA 2.526 64.794 62.300 -0.053 0.000 1.049 362 V CB -1.694 29.975 31.823 -0.257 0.000 0.651 362 V HN 0.720 nan 8.190 nan 0.000 0.450 363 Q N 1.064 120.809 119.800 -0.092 0.000 2.224 363 Q HA -0.201 4.139 4.340 -0.000 0.000 0.203 363 Q C 2.155 178.123 176.000 -0.052 0.000 0.970 363 Q CA 2.128 57.898 55.803 -0.055 0.000 0.865 363 Q CB -0.831 27.868 28.738 -0.065 0.000 0.922 363 Q HN 0.792 nan 8.270 nan 0.000 0.445 364 Q N -1.005 118.715 119.800 -0.134 0.000 2.187 364 Q HA -0.091 4.249 4.340 -0.000 0.000 0.199 364 Q C 1.106 177.100 176.000 -0.010 0.000 0.957 364 Q CA 0.748 56.491 55.803 -0.101 0.000 0.857 364 Q CB 0.013 28.648 28.738 -0.172 0.000 0.929 364 Q HN 0.493 nan 8.270 nan 0.000 0.453 365 Y N -0.473 119.851 120.300 0.041 0.000 2.224 365 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 365 Y C 2.238 178.167 175.900 0.049 0.000 1.146 365 Y CA 0.741 58.871 58.100 0.050 0.000 1.182 365 Y CB -0.599 37.879 38.460 0.031 0.000 0.983 365 Y HN -0.025 nan 8.280 nan 0.000 0.524 366 V N 0.030 120.050 119.914 0.176 0.000 2.270 366 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 366 V C 2.372 178.604 176.094 0.229 0.000 1.043 366 V CA 1.918 64.308 62.300 0.149 0.000 1.014 366 V CB -0.496 31.366 31.823 0.066 0.000 0.645 366 V HN 0.294 nan 8.190 nan 0.000 0.447 367 R N -0.136 120.451 120.500 0.145 0.000 2.081 367 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 367 R C 2.070 178.436 176.300 0.109 0.000 1.131 367 R CA 1.756 57.925 56.100 0.116 0.000 0.960 367 R CB -0.407 29.937 30.300 0.073 0.000 0.856 367 R HN 0.532 nan 8.270 nan 0.000 0.436 368 D N -0.064 120.434 120.400 0.164 0.000 2.103 368 D HA -0.107 4.532 4.640 -0.000 0.000 0.199 368 D C 2.016 178.296 176.300 -0.033 0.000 0.978 368 D CA 1.762 55.917 54.000 0.259 0.000 0.829 368 D CB -0.301 40.730 40.800 0.385 0.000 0.981 368 D HN 0.177 nan 8.370 nan 0.000 0.464 369 S N 0.525 116.165 115.700 -0.100 0.000 2.447 369 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 369 S C 1.939 176.402 174.600 -0.229 0.000 1.006 369 S CA 0.784 58.748 58.200 -0.392 0.000 0.957 369 S CB -0.032 63.163 63.200 -0.010 0.000 0.773 369 S HN -0.011 nan 8.310 nan 0.000 0.507 370 R N 1.476 121.943 120.500 -0.056 0.000 2.091 370 R HA 0.048 4.388 4.340 -0.000 0.000 0.238 370 R C 2.108 178.213 176.300 -0.324 0.000 1.136 370 R CA 1.761 57.679 56.100 -0.303 0.000 0.959 370 R CB -1.377 28.764 30.300 -0.266 0.000 0.856 370 R HN 0.352 nan 8.270 nan 0.000 0.437 371 V N 0.787 120.518 119.914 -0.304 0.000 2.970 371 V HA -0.151 3.968 4.120 -0.000 0.000 0.260 371 V C 1.363 177.335 176.094 -0.203 0.000 1.100 371 V CA 1.721 63.814 62.300 -0.345 0.000 1.122 371 V CB -0.557 30.905 31.823 -0.602 0.000 0.721 371 V HN 0.538 nan 8.190 nan 0.000 0.483 372 H N -0.739 118.214 119.070 -0.195 0.000 2.489 372 H HA -0.138 4.418 4.556 -0.000 0.000 0.293 372 H C 2.119 177.395 175.328 -0.086 0.000 1.066 372 H CA 1.237 57.239 56.048 -0.076 0.000 1.305 372 H CB 0.211 30.012 29.762 0.065 0.000 1.386 372 H HN 0.533 nan 8.280 nan 0.000 0.551 373 Q N 0.160 119.951 119.800 -0.015 0.000 2.435 373 Q HA 0.006 4.346 4.340 -0.000 0.000 0.207 373 Q C 1.565 177.514 176.000 -0.086 0.000 0.956 373 Q CA 0.597 56.364 55.803 -0.059 0.000 0.917 373 Q CB 0.458 29.115 28.738 -0.134 0.000 0.997 373 Q HN 0.595 nan 8.270 nan 0.000 0.497 374 I N -0.787 119.711 120.570 -0.120 0.000 3.790 374 I HA 0.009 4.179 4.170 -0.000 0.000 0.305 374 I C 0.084 176.123 176.117 -0.130 0.000 1.253 374 I CA -0.075 61.141 61.300 -0.141 0.000 1.355 374 I CB 0.501 38.381 38.000 -0.200 0.000 1.137 374 I HN 0.056 nan 8.210 nan 0.000 0.435 375 L N 0.738 121.885 121.223 -0.127 0.000 2.454 375 L HA 0.248 4.588 4.340 -0.000 0.000 0.256 375 L C 0.879 177.732 176.870 -0.029 0.000 1.136 375 L CA -0.040 54.745 54.840 -0.092 0.000 0.804 375 L CB -0.011 41.978 42.059 -0.116 0.000 1.181 375 L HN 0.117 nan 8.230 nan 0.000 0.469 376 E N 0.581 120.784 120.200 0.005 0.000 2.586 376 E HA -0.200 4.150 4.350 -0.000 0.000 0.259 376 E C 0.378 176.981 176.600 0.006 0.000 1.107 376 E CA 1.048 57.456 56.400 0.013 0.000 0.754 376 E CB -1.736 27.963 29.700 -0.002 0.000 1.335 376 E HN 1.000 nan 8.360 nan 0.000 0.411 377 G N 0.198 109.002 108.800 0.007 0.000 3.383 377 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.685 377 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.685 377 G C 0.226 175.122 174.900 -0.007 0.000 1.104 377 G CA 0.318 45.423 45.100 0.009 0.000 0.957 377 G HN 0.923 nan 8.290 nan 0.000 0.461 378 S N 1.759 117.447 115.700 -0.020 0.000 2.572 378 S HA 0.148 4.617 4.470 -0.000 0.000 0.267 378 S C 1.478 176.069 174.600 -0.015 0.000 1.361 378 S CA 0.509 58.689 58.200 -0.033 0.000 1.009 378 S CB 0.886 64.059 63.200 -0.045 0.000 0.888 378 S HN 0.638 nan 8.310 nan 0.000 0.553 379 N N 1.366 120.054 118.700 -0.019 0.000 2.364 379 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 379 N C 1.408 176.919 175.510 0.002 0.000 1.022 379 N CA 1.185 54.233 53.050 -0.003 0.000 0.883 379 N CB -0.526 37.956 38.487 -0.007 0.000 0.965 379 N HN 0.700 nan 8.380 nan 0.000 0.438 380 E N -0.029 120.168 120.200 -0.006 0.000 2.072 380 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 380 E C 2.004 178.609 176.600 0.008 0.000 0.985 380 E CA 0.401 56.800 56.400 0.000 0.000 0.801 380 E CB -0.315 29.381 29.700 -0.006 0.000 0.750 380 E HN 0.032 nan 8.360 nan 0.000 0.452 381 V N 0.831 120.750 119.914 0.008 0.000 2.407 381 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 381 V C 2.099 178.206 176.094 0.021 0.000 1.055 381 V CA 1.349 63.659 62.300 0.018 0.000 1.049 381 V CB -0.403 31.433 31.823 0.021 0.000 0.662 381 V HN 0.328 nan 8.190 nan 0.000 0.455 382 M N -0.429 119.182 119.600 0.019 0.000 2.108 382 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 382 M C 2.290 178.606 176.300 0.026 0.000 1.066 382 M CA 1.739 57.053 55.300 0.023 0.000 1.107 382 M CB -1.230 31.386 32.600 0.027 0.000 1.356 382 M HN 0.312 nan 8.290 nan 0.000 0.406 383 R N -0.172 120.343 120.500 0.025 0.000 2.115 383 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 383 R C 2.227 178.541 176.300 0.023 0.000 1.111 383 R CA 1.012 57.127 56.100 0.026 0.000 0.976 383 R CB -0.375 29.939 30.300 0.024 0.000 0.870 383 R HN 0.356 nan 8.270 nan 0.000 0.445 384 I N 0.934 121.517 120.570 0.022 0.000 2.142 384 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 384 I C 2.236 178.368 176.117 0.025 0.000 1.078 384 I CA 1.432 62.745 61.300 0.023 0.000 1.343 384 I CB -0.291 37.724 38.000 0.025 0.000 1.046 384 I HN 0.136 nan 8.210 nan 0.000 0.405 385 L N 0.314 121.554 121.223 0.027 0.000 2.017 385 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 385 L C 2.533 179.417 176.870 0.023 0.000 1.073 385 L CA 1.547 56.404 54.840 0.028 0.000 0.745 385 L CB -0.519 41.557 42.059 0.028 0.000 0.894 385 L HN 0.220 nan 8.230 nan 0.000 0.432 386 I N -0.224 120.359 120.570 0.022 0.000 2.202 386 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 386 I C 2.844 178.972 176.117 0.018 0.000 1.091 386 I CA 1.596 62.908 61.300 0.020 0.000 1.368 386 I CB -0.365 37.648 38.000 0.023 0.000 1.058 386 I HN 0.342 nan 8.210 nan 0.000 0.410 387 S N 1.033 116.745 115.700 0.019 0.000 2.368 387 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 387 S C 2.131 176.741 174.600 0.017 0.000 1.030 387 S CA 1.148 59.358 58.200 0.017 0.000 0.999 387 S CB -0.607 62.603 63.200 0.018 0.000 0.844 387 S HN 0.386 nan 8.310 nan 0.000 0.459 388 R N 1.081 121.593 120.500 0.019 0.000 2.083 388 R HA -0.106 4.233 4.340 -0.000 0.000 0.237 388 R C 2.591 178.901 176.300 0.017 0.000 1.137 388 R CA 1.746 57.858 56.100 0.019 0.000 0.951 388 R CB -0.826 29.488 30.300 0.023 0.000 0.851 388 R HN 0.503 nan 8.270 nan 0.000 0.434 389 S N 0.149 115.860 115.700 0.017 0.000 2.359 389 S HA -0.140 4.329 4.470 -0.000 0.000 0.224 389 S C 1.847 176.454 174.600 0.012 0.000 1.035 389 S CA 1.278 59.487 58.200 0.015 0.000 1.018 389 S CB -0.303 62.906 63.200 0.014 0.000 0.876 389 S HN 0.352 nan 8.310 nan 0.000 0.448 390 L N 1.507 122.736 121.223 0.011 0.000 2.056 390 L HA 0.201 4.541 4.340 -0.000 0.000 0.207 390 L C 2.041 178.917 176.870 0.009 0.000 1.078 390 L CA 1.616 56.461 54.840 0.009 0.000 0.749 390 L CB -0.850 41.215 42.059 0.009 0.000 0.901 390 L HN 0.386 nan 8.230 nan 0.000 0.433 391 L N -1.276 119.954 121.223 0.011 0.000 2.291 391 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 391 L C 2.263 179.139 176.870 0.010 0.000 1.120 391 L CA 0.459 55.305 54.840 0.010 0.000 0.799 391 L CB -0.297 41.769 42.059 0.011 0.000 0.925 391 L HN 0.296 nan 8.230 nan 0.000 0.446 392 Q N 0.073 119.880 119.800 0.011 0.000 2.378 392 Q HA -0.048 4.291 4.340 -0.000 0.000 0.205 392 Q C 0.534 176.540 176.000 0.010 0.000 0.954 392 Q CA 0.470 56.280 55.803 0.011 0.000 0.901 392 Q CB 0.241 28.987 28.738 0.013 0.000 0.981 392 Q HN 0.606 nan 8.270 nan 0.000 0.483 393 E N 0.000 120.205 120.200 0.009 0.000 2.725 393 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 393 E CA 0.000 56.404 56.400 0.007 0.000 0.976 393 E CB 0.000 29.704 29.700 0.006 0.000 0.812 393 E HN 0.000 nan 8.360 nan 0.000 0.440