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 2r9q_1_B DATA FIRST_RESID 9 DATA SEQUENCE RTTGILADGA IRALFAGDKL KSEADLDVDQ VQPASLDLRL GSKAYRVRAS DATA SEQUENCE FMPGPGTRVI DKLNRFXLHE VDLSQGAVLE TGCVYIVPLM ESLALPADMS DATA SEQUENCE ASANPKSSTG RLDIFTRVMT DNAQEFDKIP AGYTGPLYLE ISPRTFPIVV DATA SEQUENCE RRGSRLSQIR FRIGHALLNE SEVLKLHETE TLVASENPNV TXXGIALSID DATA SEQUENCE LKGFGENGLI GYRGKHHTAV VDVDKKAQHD VLDFWEPLFA RGRAELILDP DATA SEQUENCE DEFYILVSRE AVHVPPLYAA EMTPFDPLVG EFRVHYAGFF DPGFGHAQXG DATA SEQUENCE GTGSRAVLEV RSHEVPFILE HGQIVGRLVY EHMLEKPEGL YGTGLG 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.274 176.300 -0.044 0.000 0.893 9 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 9 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 10 T N -3.561 110.969 114.554 -0.040 0.000 3.044 10 T HA 0.110 4.459 4.350 -0.001 0.000 0.260 10 T C 0.537 175.231 174.700 -0.010 0.000 1.019 10 T CA 0.214 62.302 62.100 -0.020 0.000 0.921 10 T CB 0.236 69.095 68.868 -0.014 0.000 1.053 10 T HN 0.636 nan 8.240 nan 0.000 0.533 11 T N -1.477 113.067 114.554 -0.017 0.000 2.861 11 T HA 0.793 5.143 4.350 -0.001 0.000 0.287 11 T C 0.034 174.743 174.700 0.015 0.000 1.003 11 T CA -0.259 61.847 62.100 0.009 0.000 0.977 11 T CB 1.935 70.815 68.868 0.020 0.000 0.996 11 T HN 0.780 nan 8.240 nan 0.000 0.448 12 G N 1.634 110.463 108.800 0.047 0.000 2.351 12 G HA2 0.377 4.337 3.960 -0.001 0.000 0.279 12 G HA3 0.377 4.337 3.960 -0.001 0.000 0.279 12 G C -1.667 173.272 174.900 0.065 0.000 1.297 12 G CA -0.988 44.152 45.100 0.067 0.000 0.886 12 G HN 0.920 nan 8.290 nan 0.000 0.493 13 I N 0.732 121.334 120.570 0.053 0.000 2.428 13 I HA 0.335 4.505 4.170 -0.001 0.000 0.289 13 I C 0.001 176.142 176.117 0.040 0.000 1.019 13 I CA -0.605 60.719 61.300 0.040 0.000 1.351 13 I CB 1.255 39.257 38.000 0.003 0.000 1.412 13 I HN 0.248 nan 8.210 nan 0.000 0.513 14 L N 6.364 127.628 121.223 0.068 0.000 2.462 14 L HA 0.247 4.586 4.340 -0.001 0.000 0.272 14 L C 0.729 177.628 176.870 0.048 0.000 1.166 14 L CA 0.606 55.481 54.840 0.059 0.000 0.880 14 L CB 0.187 42.289 42.059 0.072 0.000 1.142 14 L HN 0.682 nan 8.230 nan 0.000 0.473 15 A N 2.400 125.236 122.820 0.026 0.000 2.327 15 A HA 0.275 4.594 4.320 -0.001 0.000 0.255 15 A C 1.113 178.711 177.584 0.023 0.000 1.099 15 A CA -0.036 52.014 52.037 0.022 0.000 0.801 15 A CB 0.117 19.125 19.000 0.015 0.000 1.062 15 A HN 0.878 nan 8.150 nan 0.000 0.496 16 D N 0.297 120.711 120.400 0.023 0.000 2.203 16 D HA -0.148 4.491 4.640 -0.001 0.000 0.199 16 D C 1.507 177.811 176.300 0.006 0.000 0.997 16 D CA 1.863 55.873 54.000 0.018 0.000 0.863 16 D CB -0.959 39.850 40.800 0.015 0.000 0.928 16 D HN 0.553 nan 8.370 nan 0.000 0.458 17 G N 0.609 109.412 108.800 0.005 0.000 2.404 17 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.215 17 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.215 17 G C 1.816 176.714 174.900 -0.005 0.000 1.174 17 G CA 1.538 46.639 45.100 0.002 0.000 0.780 17 G HN 0.527 nan 8.290 nan 0.000 0.537 18 A N 0.767 123.581 122.820 -0.010 0.000 1.908 18 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 18 A C 2.412 179.962 177.584 -0.058 0.000 1.181 18 A CA 1.392 53.413 52.037 -0.028 0.000 0.627 18 A CB -0.388 18.599 19.000 -0.023 0.000 0.818 18 A HN 0.388 nan 8.150 nan 0.000 0.445 19 I N -1.030 119.508 120.570 -0.053 0.000 2.226 19 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 19 I C 2.789 178.881 176.117 -0.041 0.000 1.100 19 I CA 1.418 62.660 61.300 -0.098 0.000 1.374 19 I CB -0.342 37.650 38.000 -0.013 0.000 1.057 19 I HN 0.282 nan 8.210 nan 0.000 0.413 20 R N 0.628 121.126 120.500 -0.003 0.000 2.096 20 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 20 R C 2.460 178.798 176.300 0.064 0.000 1.127 20 R CA 1.455 57.578 56.100 0.039 0.000 0.968 20 R CB -0.447 29.866 30.300 0.022 0.000 0.861 20 R HN 0.381 nan 8.270 nan 0.000 0.440 21 A N 1.229 124.059 122.820 0.017 0.000 1.902 21 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 21 A C 2.163 179.740 177.584 -0.011 0.000 1.181 21 A CA 1.105 53.144 52.037 0.003 0.000 0.623 21 A CB -0.533 18.459 19.000 -0.015 0.000 0.818 21 A HN 0.194 nan 8.150 nan 0.000 0.443 22 L N -2.233 118.966 121.223 -0.040 0.000 2.079 22 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 22 L C 2.478 179.339 176.870 -0.014 0.000 1.081 22 L CA 1.654 56.450 54.840 -0.073 0.000 0.752 22 L CB -0.453 41.492 42.059 -0.190 0.000 0.896 22 L HN 0.522 nan 8.230 nan 0.000 0.433 23 F N 0.420 120.314 119.950 -0.094 0.000 2.206 23 F HA -0.108 4.419 4.527 -0.001 0.000 0.298 23 F C 2.402 178.177 175.800 -0.043 0.000 1.090 23 F CA 1.070 59.034 58.000 -0.060 0.000 1.323 23 F CB -0.155 38.819 39.000 -0.044 0.000 1.028 23 F HN -0.027 nan 8.300 nan 0.000 0.492 24 A N -0.355 122.475 122.820 0.018 0.000 2.015 24 A HA 0.067 4.387 4.320 -0.001 0.000 0.219 24 A C 2.161 179.684 177.584 -0.102 0.000 1.163 24 A CA 1.313 53.323 52.037 -0.045 0.000 0.646 24 A CB -1.426 17.586 19.000 0.020 0.000 0.806 24 A HN 0.426 nan 8.150 nan 0.000 0.448 25 G N -1.312 107.431 108.800 -0.095 0.000 3.434 25 G HA2 0.367 4.326 3.960 -0.001 0.000 0.258 25 G HA3 0.367 4.326 3.960 -0.001 0.000 0.258 25 G C -0.086 174.740 174.900 -0.123 0.000 1.128 25 G CA 0.493 45.537 45.100 -0.094 0.000 0.792 25 G HN 0.403 nan 8.290 nan 0.000 0.539 26 D N -0.339 119.943 120.400 -0.197 0.000 2.792 26 D HA -0.142 4.497 4.640 -0.001 0.000 0.231 26 D C 1.637 177.862 176.300 -0.125 0.000 1.160 26 D CA 0.765 54.638 54.000 -0.212 0.000 0.697 26 D CB 0.181 40.873 40.800 -0.182 0.000 1.070 26 D HN 0.222 nan 8.370 nan 0.000 0.426 27 K N -0.666 119.675 120.400 -0.098 0.000 2.361 27 K HA 0.216 4.535 4.320 -0.001 0.000 0.196 27 K C 0.546 177.126 176.600 -0.034 0.000 1.039 27 K CA 0.182 56.431 56.287 -0.062 0.000 1.001 27 K CB 0.400 32.860 32.500 -0.067 0.000 0.795 27 K HN 0.362 nan 8.250 nan 0.000 0.495 28 L N 0.534 121.743 121.223 -0.023 0.000 2.409 28 L HA 0.435 4.775 4.340 -0.001 0.000 0.272 28 L C -1.336 175.613 176.870 0.131 0.000 0.980 28 L CA -0.517 54.370 54.840 0.078 0.000 0.826 28 L CB 1.623 43.723 42.059 0.068 0.000 1.268 28 L HN -0.212 nan 8.230 nan 0.000 0.407 29 K N 2.358 122.845 120.400 0.145 0.000 2.295 29 K HA 0.889 5.209 4.320 -0.001 0.000 0.239 29 K C -1.074 175.707 176.600 0.301 0.000 0.991 29 K CA -0.639 55.731 56.287 0.137 0.000 0.845 29 K CB 2.074 34.588 32.500 0.023 0.000 1.197 29 K HN 0.598 nan 8.250 nan 0.000 0.441 30 S N -0.390 115.528 115.700 0.363 0.000 2.570 30 S HA 0.183 4.652 4.470 -0.001 0.000 0.270 30 S C -0.227 174.475 174.600 0.170 0.000 1.149 30 S CA -0.620 57.730 58.200 0.250 0.000 0.837 30 S CB 1.240 64.573 63.200 0.221 0.000 1.124 30 S HN 0.666 nan 8.310 nan 0.000 0.465 31 E N 0.612 120.870 120.200 0.098 0.000 2.338 31 E HA 0.178 4.527 4.350 -0.001 0.000 0.197 31 E C 0.511 177.154 176.600 0.071 0.000 1.007 31 E CA 0.721 57.161 56.400 0.067 0.000 0.849 31 E CB 0.216 29.940 29.700 0.039 0.000 0.774 31 E HN 0.548 nan 8.360 nan 0.000 0.506 32 A N 0.347 123.218 122.820 0.085 0.000 2.588 32 A HA 0.482 4.801 4.320 -0.001 0.000 0.290 32 A C -1.074 176.561 177.584 0.084 0.000 1.136 32 A CA -0.259 51.822 52.037 0.072 0.000 0.681 32 A CB 0.538 19.557 19.000 0.031 0.000 1.282 32 A HN 0.110 nan 8.150 nan 0.000 0.421 33 D N 0.205 120.644 120.400 0.064 0.000 2.472 33 D HA 0.440 5.079 4.640 -0.001 0.000 0.237 33 D C 0.385 176.623 176.300 -0.104 0.000 1.141 33 D CA 0.348 54.358 54.000 0.017 0.000 0.875 33 D CB -0.167 40.648 40.800 0.024 0.000 1.192 33 D HN 0.648 nan 8.370 nan 0.000 0.450 34 L N 1.390 122.449 121.223 -0.273 0.000 2.483 34 L HA 0.187 4.526 4.340 -0.001 0.000 0.275 34 L C 0.539 177.324 176.870 -0.140 0.000 1.220 34 L CA -0.767 53.911 54.840 -0.269 0.000 0.833 34 L CB 0.309 42.120 42.059 -0.413 0.000 1.102 34 L HN 0.568 nan 8.230 nan 0.000 0.490 35 D N 0.520 120.858 120.400 -0.104 0.000 2.423 35 D HA -0.039 4.601 4.640 -0.001 0.000 0.238 35 D C 0.974 177.234 176.300 -0.066 0.000 1.142 35 D CA -0.079 53.881 54.000 -0.067 0.000 0.884 35 D CB 1.450 42.221 40.800 -0.050 0.000 1.199 35 D HN 0.345 nan 8.370 nan 0.000 0.438 36 V N 1.754 121.640 119.914 -0.047 0.000 2.380 36 V HA -0.240 3.879 4.120 -0.001 0.000 0.251 36 V C 1.135 177.208 176.094 -0.036 0.000 1.063 36 V CA 2.344 64.621 62.300 -0.039 0.000 1.055 36 V CB -0.255 31.553 31.823 -0.026 0.000 0.657 36 V HN 0.606 nan 8.190 nan 0.000 0.455 37 D N -1.497 118.884 120.400 -0.032 0.000 2.427 37 D HA -0.014 4.626 4.640 -0.001 0.000 0.224 37 D C 1.637 177.922 176.300 -0.025 0.000 1.157 37 D CA 0.053 54.039 54.000 -0.023 0.000 0.828 37 D CB 0.267 41.057 40.800 -0.017 0.000 0.974 37 D HN 0.572 nan 8.370 nan 0.000 0.498 38 Q N 0.075 119.851 119.800 -0.040 0.000 2.187 38 Q HA 0.038 4.378 4.340 -0.001 0.000 0.199 38 Q C 0.105 176.091 176.000 -0.024 0.000 0.957 38 Q CA 0.573 56.352 55.803 -0.040 0.000 0.857 38 Q CB 0.575 29.271 28.738 -0.070 0.000 0.929 38 Q HN 0.103 nan 8.270 nan 0.000 0.453 39 V N 2.938 122.836 119.914 -0.027 0.000 2.385 39 V HA 0.124 4.244 4.120 -0.001 0.000 0.269 39 V C -0.025 176.073 176.094 0.007 0.000 1.043 39 V CA -0.405 61.892 62.300 -0.005 0.000 0.906 39 V CB 1.175 32.988 31.823 -0.016 0.000 0.995 39 V HN 0.219 nan 8.190 nan 0.000 0.467 40 Q N 5.957 125.770 119.800 0.022 0.000 2.199 40 Q HA 0.353 4.693 4.340 -0.001 0.000 0.232 40 Q C -1.613 174.403 176.000 0.027 0.000 0.969 40 Q CA -2.279 53.539 55.803 0.025 0.000 0.925 40 Q CB 0.516 29.273 28.738 0.032 0.000 1.198 40 Q HN 0.277 nan 8.270 nan 0.000 0.494 41 P HA -0.160 nan 4.420 nan 0.000 0.217 41 P C 0.038 177.354 177.300 0.028 0.000 1.151 41 P CA 2.185 65.306 63.100 0.035 0.000 0.849 41 P CB 0.304 32.037 31.700 0.054 0.000 0.787 42 A N -2.141 120.686 122.820 0.012 0.000 2.568 42 A HA 0.536 4.856 4.320 -0.001 0.000 0.287 42 A C 0.092 177.622 177.584 -0.091 0.000 0.967 42 A CA 0.159 52.181 52.037 -0.024 0.000 1.004 42 A CB 0.026 19.005 19.000 -0.035 0.000 1.233 42 A HN 0.192 nan 8.150 nan 0.000 0.513 43 S N -1.189 114.491 115.700 -0.033 0.000 2.636 43 S HA 0.677 5.146 4.470 -0.001 0.000 0.266 43 S C -1.581 173.051 174.600 0.053 0.000 1.147 43 S CA -0.673 57.500 58.200 -0.045 0.000 0.815 43 S CB 1.051 64.182 63.200 -0.116 0.000 1.119 43 S HN 1.257 nan 8.310 nan 0.000 0.470 44 L N 1.271 122.541 121.223 0.079 0.000 2.381 44 L HA 0.693 5.033 4.340 -0.001 0.000 0.274 44 L C -1.430 175.475 176.870 0.059 0.000 0.988 44 L CA -0.121 54.776 54.840 0.095 0.000 0.824 44 L CB 1.454 43.632 42.059 0.198 0.000 1.263 44 L HN 0.733 nan 8.230 nan 0.000 0.410 45 D N 4.446 124.867 120.400 0.036 0.000 2.488 45 D HA 0.268 4.907 4.640 -0.001 0.000 0.238 45 D C -0.447 175.863 176.300 0.017 0.000 1.138 45 D CA 0.826 54.838 54.000 0.020 0.000 0.873 45 D CB 0.678 41.480 40.800 0.003 0.000 1.183 45 D HN 0.458 nan 8.370 nan 0.000 0.458 46 L N 2.661 123.891 121.223 0.012 0.000 2.325 46 L HA 0.505 4.845 4.340 -0.001 0.000 0.278 46 L C 0.621 177.489 176.870 -0.005 0.000 1.023 46 L CA -0.791 54.056 54.840 0.010 0.000 0.811 46 L CB 1.420 43.485 42.059 0.011 0.000 1.249 46 L HN 0.085 nan 8.230 nan 0.000 0.431 47 R N 2.719 123.215 120.500 -0.007 0.000 2.589 47 R HA 0.591 4.930 4.340 -0.001 0.000 0.293 47 R C -0.989 175.302 176.300 -0.015 0.000 0.963 47 R CA -0.928 55.163 56.100 -0.014 0.000 0.905 47 R CB 1.765 32.055 30.300 -0.017 0.000 1.144 47 R HN 0.470 nan 8.270 nan 0.000 0.459 48 L N 1.980 123.191 121.223 -0.019 0.000 2.453 48 L HA 0.149 4.488 4.340 -0.001 0.000 0.272 48 L C 1.358 178.216 176.870 -0.020 0.000 1.182 48 L CA -0.053 54.776 54.840 -0.019 0.000 0.858 48 L CB 0.168 42.211 42.059 -0.026 0.000 1.120 48 L HN 0.785 nan 8.230 nan 0.000 0.474 49 G N 1.335 110.123 108.800 -0.020 0.000 2.516 49 G HA2 0.126 4.086 3.960 -0.001 0.000 0.276 49 G HA3 0.126 4.086 3.960 -0.001 0.000 0.276 49 G C 0.718 175.601 174.900 -0.029 0.000 1.390 49 G CA -0.377 44.712 45.100 -0.019 0.000 1.050 49 G HN 0.660 nan 8.290 nan 0.000 0.519 50 S N -0.690 114.992 115.700 -0.030 0.000 2.528 50 S HA 0.147 4.617 4.470 -0.001 0.000 0.219 50 S C 0.680 175.235 174.600 -0.075 0.000 0.985 50 S CA 0.567 58.743 58.200 -0.041 0.000 0.914 50 S CB 0.042 63.226 63.200 -0.026 0.000 0.776 50 S HN 0.376 nan 8.310 nan 0.000 0.526 51 K N 1.097 121.431 120.400 -0.110 0.000 2.378 51 K HA 0.695 5.014 4.320 -0.001 0.000 0.252 51 K C -1.129 175.307 176.600 -0.274 0.000 0.931 51 K CA -0.440 55.709 56.287 -0.230 0.000 0.794 51 K CB 2.189 34.483 32.500 -0.342 0.000 1.181 51 K HN 0.102 nan 8.250 nan 0.000 0.425 52 A N 2.532 125.186 122.820 -0.276 0.000 2.337 52 A HA 0.645 4.964 4.320 -0.001 0.000 0.329 52 A C -1.561 175.893 177.584 -0.217 0.000 1.146 52 A CA -0.585 51.353 52.037 -0.165 0.000 0.800 52 A CB 0.472 19.444 19.000 -0.047 0.000 1.220 52 A HN 0.623 nan 8.150 nan 0.000 0.472 53 Y N 1.267 121.693 120.300 0.211 0.000 2.334 53 Y HA 0.441 4.991 4.550 -0.001 0.000 0.336 53 Y C 0.721 176.763 175.900 0.236 0.000 0.960 53 Y CA -0.501 57.718 58.100 0.199 0.000 1.164 53 Y CB 1.228 39.796 38.460 0.181 0.000 1.155 53 Y HN 0.697 nan 8.280 nan 0.000 0.478 54 R N 3.892 124.612 120.500 0.366 0.000 2.298 54 R HA 0.516 4.856 4.340 -0.001 0.000 0.310 54 R C -0.971 175.378 176.300 0.081 0.000 1.068 54 R CA -0.247 55.955 56.100 0.170 0.000 0.957 54 R CB 0.386 30.801 30.300 0.191 0.000 1.003 54 R HN 0.650 nan 8.270 nan 0.000 0.454 55 V N 2.245 122.132 119.914 -0.045 0.000 2.960 55 V HA 0.473 4.592 4.120 -0.001 0.000 0.315 55 V C 0.895 176.897 176.094 -0.152 0.000 1.087 55 V CA -1.028 61.225 62.300 -0.078 0.000 0.982 55 V CB 1.936 33.735 31.823 -0.039 0.000 1.039 55 V HN 0.831 nan 8.190 nan 0.000 0.437 56 R N 2.350 122.736 120.500 -0.189 0.000 2.093 56 R HA 0.528 4.868 4.340 -0.001 0.000 0.224 56 R C 0.509 176.706 176.300 -0.171 0.000 1.101 56 R CA 1.576 57.573 56.100 -0.171 0.000 0.979 56 R CB -0.167 30.031 30.300 -0.170 0.000 0.877 56 R HN 1.355 nan 8.270 nan 0.000 0.441 57 A N -0.867 121.831 122.820 -0.203 0.000 2.594 57 A HA 0.488 4.808 4.320 -0.001 0.000 0.295 57 A C -0.988 176.590 177.584 -0.010 0.000 1.071 57 A CA -0.446 51.520 52.037 -0.119 0.000 0.685 57 A CB 1.316 20.254 19.000 -0.105 0.000 1.285 57 A HN 0.188 nan 8.150 nan 0.000 0.405 58 S N 0.040 115.767 115.700 0.046 0.000 2.566 58 S HA 0.614 5.084 4.470 -0.001 0.000 0.280 58 S C -0.315 174.454 174.600 0.281 0.000 1.343 58 S CA 0.558 58.839 58.200 0.135 0.000 1.036 58 S CB -0.352 62.901 63.200 0.087 0.000 0.866 58 S HN 1.540 nan 8.310 nan 0.000 0.526 59 F N 1.521 121.580 119.950 0.182 0.000 2.668 59 F HA 0.730 5.256 4.527 -0.001 0.000 0.309 59 F C -0.977 174.948 175.800 0.208 0.000 1.117 59 F CA -1.526 56.579 58.000 0.175 0.000 0.951 59 F CB 1.314 40.430 39.000 0.193 0.000 1.323 59 F HN 0.449 nan 8.300 nan 0.000 0.451 60 M N 3.772 123.480 119.600 0.180 0.000 2.129 60 M HA 0.525 5.004 4.480 -0.001 0.000 0.348 60 M C -2.145 174.238 176.300 0.139 0.000 1.116 60 M CA -2.679 52.587 55.300 -0.056 0.000 1.022 60 M CB 1.410 33.903 32.600 -0.178 0.000 1.599 60 M HN 0.427 nan 8.290 nan 0.000 0.449 61 P HA 0.079 nan 4.420 nan 0.000 0.214 61 P C -0.018 177.341 177.300 0.099 0.000 1.163 61 P CA 1.526 64.742 63.100 0.192 0.000 0.889 61 P CB -0.083 31.684 31.700 0.112 0.000 0.790 62 G N -1.699 107.119 108.800 0.030 0.000 2.746 62 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.685 62 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.685 62 G C -3.038 171.871 174.900 0.016 0.000 1.350 62 G CA -0.905 44.201 45.100 0.010 0.000 0.837 62 G HN -0.043 nan 8.290 nan 0.000 0.564 63 P HA 0.359 nan 4.420 nan 0.000 0.264 63 P C 1.040 178.351 177.300 0.019 0.000 1.193 63 P CA 1.958 65.066 63.100 0.014 0.000 0.763 63 P CB 0.616 32.320 31.700 0.006 0.000 0.810 64 G N 2.183 110.999 108.800 0.028 0.000 2.321 64 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.287 64 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.287 64 G C -0.102 174.812 174.900 0.024 0.000 1.018 64 G CA 0.220 45.335 45.100 0.026 0.000 0.855 64 G HN 0.573 nan 8.290 nan 0.000 0.507 65 T N 0.341 114.916 114.554 0.035 0.000 2.809 65 T HA 0.525 4.875 4.350 -0.001 0.000 0.284 65 T C 0.484 175.218 174.700 0.056 0.000 0.992 65 T CA -0.794 61.325 62.100 0.032 0.000 0.957 65 T CB 1.278 70.165 68.868 0.031 0.000 0.942 65 T HN 0.429 nan 8.240 nan 0.000 0.439 66 R N 1.913 122.440 120.500 0.046 0.000 2.543 66 R HA 0.231 4.570 4.340 -0.001 0.000 0.277 66 R C 1.250 177.572 176.300 0.037 0.000 1.074 66 R CA -0.433 55.705 56.100 0.064 0.000 1.076 66 R CB 0.573 30.907 30.300 0.057 0.000 0.993 66 R HN 0.393 nan 8.270 nan 0.000 0.459 67 V N 3.330 123.252 119.914 0.013 0.000 2.392 67 V HA -0.259 3.861 4.120 -0.001 0.000 0.249 67 V C 2.046 178.060 176.094 -0.134 0.000 1.059 67 V CA 1.723 63.955 62.300 -0.113 0.000 1.051 67 V CB -0.483 30.983 31.823 -0.595 0.000 0.658 67 V HN 0.668 nan 8.190 nan 0.000 0.455 68 I N 0.398 120.912 120.570 -0.093 0.000 2.361 68 I HA -0.188 3.981 4.170 -0.001 0.000 0.251 68 I C 1.975 178.041 176.117 -0.085 0.000 1.133 68 I CA 1.500 62.769 61.300 -0.051 0.000 1.413 68 I CB -0.470 37.569 38.000 0.065 0.000 1.073 68 I HN 0.317 nan 8.210 nan 0.000 0.424 69 D N 0.457 120.812 120.400 -0.075 0.000 2.084 69 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 69 D C 2.148 178.313 176.300 -0.225 0.000 0.985 69 D CA 0.996 54.924 54.000 -0.119 0.000 0.826 69 D CB -0.247 40.501 40.800 -0.086 0.000 0.978 69 D HN 0.219 nan 8.370 nan 0.000 0.456 70 K N 0.428 120.688 120.400 -0.233 0.000 2.044 70 K HA -0.133 4.186 4.320 -0.001 0.000 0.210 70 K C 2.163 178.376 176.600 -0.645 0.000 1.049 70 K CA 0.367 56.362 56.287 -0.488 0.000 0.927 70 K CB -0.712 31.589 32.500 -0.332 0.000 0.713 70 K HN 0.112 nan 8.250 nan 0.000 0.443 71 L N 2.265 123.315 121.223 -0.288 0.000 1.978 71 L HA -0.242 4.098 4.340 -0.001 0.000 0.218 71 L C 1.751 178.489 176.870 -0.220 0.000 1.075 71 L CA 1.781 56.522 54.840 -0.167 0.000 0.767 71 L CB -1.210 40.710 42.059 -0.232 0.000 0.890 71 L HN 0.222 nan 8.230 nan 0.000 0.434 72 N N -0.882 117.676 118.700 -0.236 0.000 2.443 72 N HA -0.163 4.577 4.740 -0.001 0.000 0.184 72 N C 1.834 177.204 175.510 -0.233 0.000 1.037 72 N CA 0.628 53.566 53.050 -0.188 0.000 0.896 72 N CB -0.340 38.063 38.487 -0.140 0.000 0.959 72 N HN 0.336 nan 8.380 nan 0.000 0.442 73 R N -0.762 119.489 120.500 -0.415 0.000 2.299 73 R HA 0.106 4.446 4.340 -0.001 0.000 0.197 73 R C -0.294 175.685 176.300 -0.536 0.000 0.971 73 R CA 0.273 56.063 56.100 -0.516 0.000 1.030 73 R CB 0.156 30.029 30.300 -0.711 0.000 0.932 73 R HN -0.040 nan 8.270 nan 0.000 0.477 77 H N 2.039 121.195 119.070 0.142 0.000 2.466 77 H HA 0.433 4.988 4.556 -0.001 0.000 0.338 77 H C -0.493 174.955 175.328 0.200 0.000 1.091 77 H CA -0.085 56.049 56.048 0.144 0.000 1.207 77 H CB 1.822 31.647 29.762 0.105 0.000 1.466 77 H HN 0.526 nan 8.280 nan 0.000 0.493 78 E N 4.183 124.191 120.200 -0.320 0.000 2.227 78 E HA 0.371 4.721 4.350 -0.001 0.000 0.282 78 E C -1.097 175.331 176.600 -0.286 0.000 1.015 78 E CA -0.754 55.526 56.400 -0.201 0.000 0.823 78 E CB 0.872 30.502 29.700 -0.116 0.000 1.081 78 E HN 0.370 nan 8.360 nan 0.000 0.396 79 V N 4.110 123.953 119.914 -0.119 0.000 2.495 79 V HA 0.141 4.261 4.120 -0.001 0.000 0.298 79 V C -0.371 175.669 176.094 -0.090 0.000 1.031 79 V CA -0.901 61.383 62.300 -0.028 0.000 0.871 79 V CB 1.726 33.582 31.823 0.056 0.000 0.988 79 V HN 0.758 nan 8.190 nan 0.000 0.432 80 D N 3.676 124.042 120.400 -0.056 0.000 2.277 80 D HA 0.351 4.990 4.640 -0.001 0.000 0.249 80 D C 0.519 176.787 176.300 -0.052 0.000 1.134 80 D CA -0.166 53.798 54.000 -0.060 0.000 0.863 80 D CB 1.160 41.938 40.800 -0.037 0.000 1.143 80 D HN 0.466 nan 8.370 nan 0.000 0.458 81 L N 3.008 124.194 121.223 -0.062 0.000 2.667 81 L HA 0.125 4.465 4.340 -0.001 0.000 0.232 81 L C 1.799 178.645 176.870 -0.040 0.000 1.138 81 L CA -0.219 54.588 54.840 -0.056 0.000 0.921 81 L CB 0.003 42.023 42.059 -0.066 0.000 1.180 81 L HN 0.401 nan 8.230 nan 0.000 0.487 82 S N 0.221 115.901 115.700 -0.032 0.000 2.387 82 S HA -0.179 4.290 4.470 -0.001 0.000 0.230 82 S C 1.875 176.464 174.600 -0.019 0.000 1.035 82 S CA 1.370 59.556 58.200 -0.022 0.000 1.014 82 S CB 0.003 63.193 63.200 -0.017 0.000 0.836 82 S HN 0.466 nan 8.310 nan 0.000 0.466 83 Q N -0.664 119.125 119.800 -0.018 0.000 2.462 83 Q HA 0.376 4.715 4.340 -0.001 0.000 0.224 83 Q C 0.848 176.836 176.000 -0.019 0.000 0.911 83 Q CA 0.732 56.527 55.803 -0.015 0.000 0.925 83 Q CB 0.546 29.279 28.738 -0.009 0.000 1.063 83 Q HN 0.492 nan 8.270 nan 0.000 0.572 84 G N 0.118 108.903 108.800 -0.025 0.000 2.220 84 G HA2 0.442 4.402 3.960 -0.001 0.000 0.232 84 G HA3 0.442 4.402 3.960 -0.001 0.000 0.232 84 G C -1.589 173.291 174.900 -0.034 0.000 1.680 84 G CA -0.292 44.790 45.100 -0.030 0.000 0.922 84 G HN 0.283 nan 8.290 nan 0.000 0.723 85 A N 1.416 124.202 122.820 -0.056 0.000 2.365 85 A HA 0.906 5.226 4.320 -0.001 0.000 0.318 85 A C -0.001 177.530 177.584 -0.090 0.000 1.091 85 A CA -0.708 51.289 52.037 -0.067 0.000 0.763 85 A CB 1.888 20.834 19.000 -0.090 0.000 1.248 85 A HN 1.772 nan 8.150 nan 0.000 0.442 86 V N 2.709 122.583 119.914 -0.067 0.000 2.488 86 V HA 0.258 4.378 4.120 -0.001 0.000 0.277 86 V C -0.076 175.942 176.094 -0.126 0.000 1.046 86 V CA -0.002 62.258 62.300 -0.066 0.000 0.986 86 V CB 0.524 32.340 31.823 -0.012 0.000 0.989 86 V HN 0.647 nan 8.190 nan 0.000 0.475 87 L N 5.088 126.205 121.223 -0.177 0.000 2.272 87 L HA 0.529 4.868 4.340 -0.001 0.000 0.289 87 L C 0.278 177.181 176.870 0.055 0.000 1.032 87 L CA -0.489 54.212 54.840 -0.231 0.000 0.810 87 L CB 1.055 42.848 42.059 -0.444 0.000 1.205 87 L HN 0.568 nan 8.230 nan 0.000 0.422 88 E N 1.581 121.906 120.200 0.209 0.000 2.319 88 E HA 0.225 4.574 4.350 -0.001 0.000 0.268 88 E C 0.062 176.734 176.600 0.120 0.000 1.050 88 E CA -0.388 56.093 56.400 0.136 0.000 0.878 88 E CB 1.550 31.318 29.700 0.113 0.000 1.066 88 E HN 0.611 nan 8.360 nan 0.000 0.406 89 T N -1.934 112.646 114.554 0.043 0.000 2.940 89 T HA 0.321 4.670 4.350 -0.001 0.000 0.309 89 T C 1.135 175.824 174.700 -0.019 0.000 1.056 89 T CA 0.229 62.329 62.100 -0.001 0.000 1.137 89 T CB 0.660 69.500 68.868 -0.047 0.000 0.976 89 T HN 0.698 nan 8.240 nan 0.000 0.547 90 G N 1.160 109.933 108.800 -0.045 0.000 2.179 90 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 90 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 90 G C 0.274 175.115 174.900 -0.098 0.000 0.977 90 G CA -0.028 45.026 45.100 -0.077 0.000 0.641 90 G HN 1.054 nan 8.290 nan 0.000 0.533 91 C N 0.053 119.302 119.300 -0.085 0.000 2.435 91 C HA 0.777 5.237 4.460 -0.001 0.000 0.333 91 C C 0.540 175.350 174.990 -0.302 0.000 1.202 91 C CA -0.781 58.110 59.018 -0.212 0.000 1.830 91 C CB 1.759 29.372 27.740 -0.213 0.000 2.326 91 C HN 0.424 nan 8.230 nan 0.000 0.507 92 V N 2.584 122.226 119.914 -0.455 0.000 2.448 92 V HA 0.503 4.623 4.120 -0.001 0.000 0.295 92 V C -1.194 174.629 176.094 -0.453 0.000 1.025 92 V CA -0.520 61.601 62.300 -0.297 0.000 0.859 92 V CB 0.931 32.660 31.823 -0.158 0.000 0.988 92 V HN 0.826 nan 8.190 nan 0.000 0.431 93 Y N 4.098 124.444 120.300 0.076 0.000 2.425 93 Y HA 0.661 5.210 4.550 -0.001 0.000 0.344 93 Y C -0.177 175.805 175.900 0.137 0.000 0.969 93 Y CA -1.127 57.039 58.100 0.110 0.000 1.052 93 Y CB 1.872 40.382 38.460 0.082 0.000 1.215 93 Y HN 0.355 nan 8.280 nan 0.000 0.451 94 I N 4.025 124.806 120.570 0.352 0.000 2.377 94 I HA 0.453 4.623 4.170 -0.001 0.000 0.293 94 I C -0.656 175.694 176.117 0.390 0.000 0.987 94 I CA -1.001 60.506 61.300 0.345 0.000 1.185 94 I CB 1.343 39.566 38.000 0.372 0.000 1.341 94 I HN 0.307 nan 8.210 nan 0.000 0.455 95 V N 7.685 127.789 119.914 0.317 0.000 2.447 95 V HA 0.305 4.424 4.120 -0.001 0.000 0.292 95 V C -2.375 173.860 176.094 0.234 0.000 1.021 95 V CA -1.751 60.684 62.300 0.224 0.000 0.850 95 V CB 1.977 33.861 31.823 0.102 0.000 1.005 95 V HN 0.563 nan 8.190 nan 0.000 0.426 96 P HA 0.162 nan 4.420 nan 0.000 0.264 96 P C -0.433 176.820 177.300 -0.078 0.000 1.193 96 P CA 0.249 63.319 63.100 -0.051 0.000 0.763 96 P CB 0.521 32.243 31.700 0.037 0.000 0.810 97 L N 3.429 124.557 121.223 -0.158 0.000 2.379 97 L HA 0.324 4.663 4.340 -0.001 0.000 0.269 97 L C 1.991 178.825 176.870 -0.060 0.000 1.084 97 L CA -0.585 54.209 54.840 -0.075 0.000 0.802 97 L CB 0.561 42.587 42.059 -0.055 0.000 1.175 97 L HN 0.408 nan 8.230 nan 0.000 0.448 98 M N 0.024 119.611 119.600 -0.021 0.000 2.213 98 M HA -0.109 4.371 4.480 -0.001 0.000 0.263 98 M C 0.155 176.472 176.300 0.029 0.000 1.062 98 M CA 1.342 56.644 55.300 0.003 0.000 1.105 98 M CB -0.152 32.453 32.600 0.008 0.000 1.385 98 M HN 0.538 nan 8.290 nan 0.000 0.417 99 E N 1.184 121.406 120.200 0.037 0.000 2.313 99 E HA 0.205 4.555 4.350 -0.001 0.000 0.276 99 E C -0.233 176.417 176.600 0.082 0.000 1.031 99 E CA -0.206 56.244 56.400 0.084 0.000 0.857 99 E CB 0.866 30.627 29.700 0.101 0.000 1.040 99 E HN 0.197 nan 8.360 nan 0.000 0.408 100 S N 2.117 117.885 115.700 0.113 0.000 2.627 100 S HA 0.753 5.222 4.470 -0.001 0.000 0.283 100 S C -0.903 173.782 174.600 0.142 0.000 1.127 100 S CA -1.010 57.260 58.200 0.116 0.000 0.863 100 S CB 0.853 64.094 63.200 0.068 0.000 1.121 100 S HN 0.312 nan 8.310 nan 0.000 0.479 101 L N 0.639 121.954 121.223 0.153 0.000 2.354 101 L HA 0.857 5.196 4.340 -0.001 0.000 0.269 101 L C -0.476 176.420 176.870 0.043 0.000 1.005 101 L CA -1.050 53.885 54.840 0.158 0.000 0.819 101 L CB 2.280 44.530 42.059 0.318 0.000 1.311 101 L HN 0.990 nan 8.230 nan 0.000 0.423 102 A N 3.155 125.993 122.820 0.030 0.000 2.943 102 A HA 0.551 4.871 4.320 -0.001 0.000 0.327 102 A C -1.061 176.531 177.584 0.014 0.000 1.141 102 A CA -0.380 51.649 52.037 -0.013 0.000 0.773 102 A CB 0.294 19.273 19.000 -0.035 0.000 1.143 102 A HN 0.405 nan 8.150 nan 0.000 0.463 103 L N 2.260 123.518 121.223 0.058 0.000 2.380 103 L HA 0.386 4.725 4.340 -0.001 0.000 0.273 103 L C -2.054 174.843 176.870 0.044 0.000 1.138 103 L CA -1.497 53.389 54.840 0.078 0.000 0.832 103 L CB 0.073 42.230 42.059 0.164 0.000 1.124 103 L HN 0.334 nan 8.230 nan 0.000 0.454 104 P HA -0.025 nan 4.420 nan 0.000 0.263 104 P C 0.075 177.398 177.300 0.037 0.000 1.175 104 P CA 0.144 63.256 63.100 0.021 0.000 0.761 104 P CB 0.546 32.253 31.700 0.011 0.000 0.794 105 A N 3.610 126.447 122.820 0.029 0.000 2.131 105 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 105 A C 1.523 179.130 177.584 0.038 0.000 1.158 105 A CA 1.803 53.860 52.037 0.034 0.000 0.665 105 A CB -0.859 18.155 19.000 0.023 0.000 0.795 105 A HN 0.656 nan 8.150 nan 0.000 0.460 106 D N -1.863 118.558 120.400 0.035 0.000 2.339 106 D HA 0.071 4.710 4.640 -0.001 0.000 0.217 106 D C 0.687 177.017 176.300 0.050 0.000 1.050 106 D CA 0.015 54.037 54.000 0.037 0.000 0.856 106 D CB -0.199 40.617 40.800 0.028 0.000 0.922 106 D HN 0.466 nan 8.370 nan 0.000 0.518 107 M N 1.675 121.313 119.600 0.064 0.000 2.205 107 M HA 0.287 4.767 4.480 -0.001 0.000 0.344 107 M C -0.670 175.700 176.300 0.117 0.000 1.085 107 M CA -0.360 54.996 55.300 0.092 0.000 1.001 107 M CB 1.581 34.237 32.600 0.094 0.000 1.626 107 M HN -0.008 nan 8.290 nan 0.000 0.442 108 S N 3.870 119.637 115.700 0.111 0.000 2.759 108 S HA 1.025 5.495 4.470 -0.001 0.000 0.310 108 S C -0.852 173.804 174.600 0.092 0.000 1.123 108 S CA -0.645 57.610 58.200 0.093 0.000 0.959 108 S CB 2.073 65.291 63.200 0.029 0.000 1.172 108 S HN 0.936 nan 8.310 nan 0.000 0.539 109 A N 0.508 123.335 122.820 0.011 0.000 2.606 109 A HA 0.858 5.178 4.320 -0.001 0.000 0.293 109 A C -0.419 177.105 177.584 -0.101 0.000 1.082 109 A CA -0.411 51.559 52.037 -0.112 0.000 0.685 109 A CB 1.246 20.052 19.000 -0.325 0.000 1.284 109 A HN 1.849 nan 8.150 nan 0.000 0.408 110 S N -0.098 115.550 115.700 -0.086 0.000 2.634 110 S HA 0.927 5.397 4.470 -0.001 0.000 0.296 110 S C -0.326 174.339 174.600 0.109 0.000 1.104 110 S CA -0.083 58.133 58.200 0.026 0.000 0.920 110 S CB 1.859 65.126 63.200 0.112 0.000 1.111 110 S HN 2.313 nan 8.310 nan 0.000 0.493 111 A N 1.536 124.406 122.820 0.084 0.000 2.401 111 A HA 0.875 5.195 4.320 -0.001 0.000 0.310 111 A C -0.863 176.659 177.584 -0.103 0.000 1.075 111 A CA -0.790 51.282 52.037 0.060 0.000 0.746 111 A CB 1.070 20.058 19.000 -0.019 0.000 1.277 111 A HN 0.774 nan 8.150 nan 0.000 0.425 112 N N 0.773 119.350 118.700 -0.205 0.000 2.329 112 N HA 0.588 5.327 4.740 -0.001 0.000 0.282 112 N C -3.188 172.197 175.510 -0.208 0.000 1.198 112 N CA -1.231 51.586 53.050 -0.389 0.000 0.790 112 N CB 2.721 40.637 38.487 -0.952 0.000 1.579 112 N HN 0.381 nan 8.380 nan 0.000 0.475 113 P HA 0.089 nan 4.420 nan 0.000 0.269 113 P C -0.404 176.843 177.300 -0.088 0.000 1.209 113 P CA 0.061 63.100 63.100 -0.101 0.000 0.776 113 P CB 1.040 32.704 31.700 -0.061 0.000 0.876 114 K N 0.915 121.278 120.400 -0.061 0.000 2.380 114 K HA 0.043 4.363 4.320 -0.001 0.000 0.267 114 K C 1.727 178.290 176.600 -0.060 0.000 0.990 114 K CA 0.156 56.414 56.287 -0.048 0.000 0.946 114 K CB 0.090 32.569 32.500 -0.036 0.000 0.937 114 K HN 0.446 nan 8.250 nan 0.000 0.491 115 S N -0.017 115.646 115.700 -0.061 0.000 2.402 115 S HA -0.181 4.288 4.470 -0.001 0.000 0.229 115 S C 1.919 176.496 174.600 -0.037 0.000 1.021 115 S CA 1.333 59.501 58.200 -0.054 0.000 0.974 115 S CB -0.379 62.770 63.200 -0.086 0.000 0.800 115 S HN 0.680 nan 8.310 nan 0.000 0.484 116 S N 1.459 117.133 115.700 -0.043 0.000 2.423 116 S HA -0.105 4.364 4.470 -0.001 0.000 0.231 116 S C 1.771 176.339 174.600 -0.052 0.000 1.014 116 S CA 1.355 59.532 58.200 -0.037 0.000 0.965 116 S CB -1.387 61.790 63.200 -0.038 0.000 0.785 116 S HN 0.555 nan 8.310 nan 0.000 0.495 117 T N 1.858 116.359 114.554 -0.089 0.000 2.777 117 T HA 0.063 4.412 4.350 -0.001 0.000 0.266 117 T C 2.011 176.538 174.700 -0.288 0.000 1.040 117 T CA 1.375 63.383 62.100 -0.153 0.000 1.141 117 T CB -1.019 67.762 68.868 -0.145 0.000 0.868 117 T HN 0.641 nan 8.240 nan 0.000 0.444 118 G N 1.814 110.450 108.800 -0.273 0.000 2.408 118 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 118 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 118 G C 1.679 176.517 174.900 -0.102 0.000 1.150 118 G CA 0.106 44.944 45.100 -0.435 0.000 0.776 118 G HN 0.310 nan 8.290 nan 0.000 0.542 119 R N -0.345 120.205 120.500 0.084 0.000 2.241 119 R HA 0.066 4.405 4.340 -0.001 0.000 0.224 119 R C 1.279 177.900 176.300 0.534 0.000 1.101 119 R CA 0.373 56.663 56.100 0.315 0.000 0.995 119 R CB -0.437 29.954 30.300 0.153 0.000 0.870 119 R HN 0.320 nan 8.270 nan 0.000 0.463 120 L N 0.445 121.796 121.223 0.213 0.000 2.667 120 L HA 0.117 4.456 4.340 -0.001 0.000 0.232 120 L C -0.142 176.657 176.870 -0.119 0.000 1.138 120 L CA -0.074 54.923 54.840 0.262 0.000 0.921 120 L CB -0.545 41.561 42.059 0.079 0.000 1.180 120 L HN 0.067 nan 8.230 nan 0.000 0.487 121 D N 0.529 120.619 120.400 -0.517 0.000 2.723 121 D HA -0.254 4.386 4.640 -0.001 0.000 0.236 121 D C -0.126 175.909 176.300 -0.443 0.000 1.138 121 D CA 0.607 54.130 54.000 -0.795 0.000 0.676 121 D CB -0.956 38.961 40.800 -1.471 0.000 1.069 121 D HN 0.286 nan 8.370 nan 0.000 0.430 122 I N 1.241 121.543 120.570 -0.447 0.000 2.304 122 I HA 0.232 4.401 4.170 -0.001 0.000 0.291 122 I C 0.709 176.801 176.117 -0.041 0.000 1.018 122 I CA -1.056 60.143 61.300 -0.169 0.000 1.260 122 I CB 0.754 38.677 38.000 -0.129 0.000 1.390 122 I HN 0.046 nan 8.210 nan 0.000 0.475 123 F N 7.480 127.446 119.950 0.026 0.000 2.504 123 F HA 0.355 4.882 4.527 -0.001 0.000 0.369 123 F C 0.537 176.350 175.800 0.020 0.000 1.082 123 F CA 0.125 58.201 58.000 0.127 0.000 1.216 123 F CB 0.588 39.646 39.000 0.096 0.000 1.108 123 F HN 0.547 nan 8.300 nan 0.000 0.554 124 T N 4.973 119.241 114.554 -0.477 0.000 2.916 124 T HA 0.672 5.021 4.350 -0.001 0.000 0.305 124 T C -1.060 173.245 174.700 -0.657 0.000 1.119 124 T CA -1.229 60.625 62.100 -0.411 0.000 1.008 124 T CB 1.962 70.716 68.868 -0.191 0.000 1.129 124 T HN 0.626 nan 8.240 nan 0.000 0.480 125 R N 1.728 121.915 120.500 -0.521 0.000 2.515 125 R HA 0.483 4.823 4.340 -0.001 0.000 0.291 125 R C -1.150 174.946 176.300 -0.340 0.000 1.046 125 R CA -0.689 55.069 56.100 -0.570 0.000 0.914 125 R CB 2.078 31.707 30.300 -1.119 0.000 1.191 125 R HN 0.667 nan 8.270 nan 0.000 0.435 126 V N 5.113 124.919 119.914 -0.179 0.000 2.508 126 V HA 0.322 4.442 4.120 -0.001 0.000 0.281 126 V C 0.842 176.973 176.094 0.063 0.000 1.041 126 V CA -0.055 62.217 62.300 -0.047 0.000 1.016 126 V CB 0.770 32.576 31.823 -0.028 0.000 0.984 126 V HN 0.650 nan 8.190 nan 0.000 0.478 127 M N 3.832 123.508 119.600 0.127 0.000 2.535 127 M HA 0.777 5.257 4.480 -0.001 0.000 0.314 127 M C -0.284 176.121 176.300 0.177 0.000 1.153 127 M CA -0.500 54.922 55.300 0.203 0.000 0.924 127 M CB 2.140 34.882 32.600 0.236 0.000 1.710 127 M HN 0.564 nan 8.290 nan 0.000 0.451 128 T N -2.091 112.501 114.554 0.063 0.000 2.940 128 T HA 0.435 4.784 4.350 -0.001 0.000 0.288 128 T C -0.356 174.436 174.700 0.153 0.000 1.033 128 T CA -0.887 61.218 62.100 0.008 0.000 1.033 128 T CB 1.234 69.784 68.868 -0.530 0.000 1.079 128 T HN 0.631 nan 8.240 nan 0.000 0.496 129 D N 2.165 122.768 120.400 0.338 0.000 2.472 129 D HA 0.124 4.764 4.640 -0.001 0.000 0.237 129 D C 0.734 177.167 176.300 0.221 0.000 1.141 129 D CA 0.806 54.975 54.000 0.282 0.000 0.875 129 D CB -0.025 40.967 40.800 0.319 0.000 1.192 129 D HN 0.667 nan 8.370 nan 0.000 0.450 130 N N -0.727 118.052 118.700 0.131 0.000 2.800 130 N HA -0.195 4.544 4.740 -0.001 0.000 0.250 130 N C -0.429 175.105 175.510 0.041 0.000 1.078 130 N CA 0.959 54.061 53.050 0.087 0.000 0.804 130 N CB -1.598 36.954 38.487 0.109 0.000 1.135 130 N HN 0.512 nan 8.380 nan 0.000 0.565 131 A N 0.352 123.180 122.820 0.013 0.000 2.488 131 A HA 0.279 4.598 4.320 -0.001 0.000 0.249 131 A C 1.189 178.706 177.584 -0.113 0.000 1.083 131 A CA 0.305 52.305 52.037 -0.061 0.000 0.768 131 A CB 0.382 19.334 19.000 -0.080 0.000 1.017 131 A HN 0.340 nan 8.150 nan 0.000 0.496 132 Q N 0.257 119.979 119.800 -0.130 0.000 2.316 132 Q HA 0.159 4.499 4.340 -0.001 0.000 0.235 132 Q C 0.138 176.010 176.000 -0.214 0.000 0.863 132 Q CA 0.331 56.046 55.803 -0.146 0.000 0.939 132 Q CB 0.809 29.495 28.738 -0.086 0.000 1.108 132 Q HN 0.885 nan 8.270 nan 0.000 0.522 133 E N -0.371 119.694 120.200 -0.225 0.000 2.340 133 E HA 0.339 4.688 4.350 -0.001 0.000 0.273 133 E C -1.256 175.201 176.600 -0.239 0.000 0.891 133 E CA -0.674 55.582 56.400 -0.240 0.000 0.757 133 E CB 1.237 30.865 29.700 -0.120 0.000 1.231 133 E HN -0.153 nan 8.360 nan 0.000 0.439 134 F N 1.842 121.747 119.950 -0.074 0.000 2.406 134 F HA 0.155 4.682 4.527 -0.001 0.000 0.327 134 F C 0.978 176.720 175.800 -0.097 0.000 1.153 134 F CA -0.047 57.898 58.000 -0.092 0.000 1.218 134 F CB 0.476 39.417 39.000 -0.098 0.000 1.215 134 F HN 0.593 nan 8.300 nan 0.000 0.570 135 D N -0.696 119.784 120.400 0.134 0.000 3.077 135 D HA -0.202 4.438 4.640 -0.001 0.000 0.217 135 D C -0.417 175.876 176.300 -0.012 0.000 1.162 135 D CA 0.917 54.927 54.000 0.017 0.000 0.943 135 D CB -0.750 40.039 40.800 -0.018 0.000 1.122 135 D HN 0.264 nan 8.370 nan 0.000 0.413 136 K N 0.215 120.598 120.400 -0.028 0.000 2.413 136 K HA 0.526 4.846 4.320 -0.001 0.000 0.257 136 K C -0.056 176.478 176.600 -0.110 0.000 0.946 136 K CA -0.782 55.469 56.287 -0.060 0.000 0.823 136 K CB 1.722 34.188 32.500 -0.056 0.000 1.109 136 K HN -0.058 nan 8.250 nan 0.000 0.427 137 I N 4.840 125.338 120.570 -0.120 0.000 2.321 137 I HA 0.259 4.428 4.170 -0.001 0.000 0.291 137 I C -2.178 173.903 176.117 -0.061 0.000 0.998 137 I CA -2.246 58.949 61.300 -0.174 0.000 1.227 137 I CB 0.949 38.869 38.000 -0.134 0.000 1.368 137 I HN 0.275 nan 8.210 nan 0.000 0.466 138 P HA 0.164 nan 4.420 nan 0.000 0.270 138 P C -0.565 176.796 177.300 0.101 0.000 1.223 138 P CA -0.555 62.572 63.100 0.045 0.000 0.785 138 P CB 0.493 32.241 31.700 0.080 0.000 0.923 139 A N 1.968 124.831 122.820 0.073 0.000 2.561 139 A HA 0.380 4.699 4.320 -0.001 0.000 0.251 139 A C 1.459 179.105 177.584 0.102 0.000 1.062 139 A CA 0.813 52.898 52.037 0.080 0.000 0.761 139 A CB -1.711 17.319 19.000 0.051 0.000 0.986 139 A HN 0.908 nan 8.150 nan 0.000 0.510 140 G N 1.004 109.873 108.800 0.116 0.000 2.143 140 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.249 140 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.249 140 G C 0.081 175.052 174.900 0.120 0.000 0.981 140 G CA 0.390 45.548 45.100 0.098 0.000 0.665 140 G HN 1.624 nan 8.290 nan 0.000 0.528 141 Y N 2.185 122.519 120.300 0.056 0.000 2.632 141 Y HA 0.461 5.010 4.550 -0.001 0.000 0.329 141 Y C 0.485 176.423 175.900 0.062 0.000 1.174 141 Y CA 1.065 59.201 58.100 0.059 0.000 1.469 141 Y CB 0.755 39.257 38.460 0.070 0.000 1.242 141 Y HN 0.102 nan 8.280 nan 0.000 0.540 142 T N 5.607 119.819 114.554 -0.570 0.000 2.779 142 T HA 0.728 5.078 4.350 -0.001 0.000 0.280 142 T C -0.135 174.036 174.700 -0.883 0.000 0.987 142 T CA 0.046 61.844 62.100 -0.504 0.000 0.966 142 T CB 0.960 69.679 68.868 -0.249 0.000 0.933 142 T HN 1.114 nan 8.240 nan 0.000 0.442 143 G N 4.107 112.568 108.800 -0.566 0.000 2.341 143 G HA2 0.402 4.361 3.960 -0.001 0.000 0.293 143 G HA3 0.402 4.361 3.960 -0.001 0.000 0.293 143 G C -3.402 171.560 174.900 0.103 0.000 1.298 143 G CA -0.937 43.996 45.100 -0.278 0.000 0.868 143 G HN 0.515 nan 8.290 nan 0.000 0.540 144 P HA 0.655 nan 4.420 nan 0.000 0.278 144 P C -0.651 176.773 177.300 0.207 0.000 1.266 144 P CA -0.438 62.748 63.100 0.143 0.000 0.807 144 P CB 1.441 33.190 31.700 0.082 0.000 1.094 145 L N 0.701 121.899 121.223 -0.042 0.000 2.354 145 L HA 0.526 4.865 4.340 -0.001 0.000 0.269 145 L C -0.590 176.099 176.870 -0.303 0.000 1.005 145 L CA -0.879 53.953 54.840 -0.013 0.000 0.819 145 L CB 1.575 43.656 42.059 0.038 0.000 1.311 145 L HN 0.363 nan 8.230 nan 0.000 0.423 146 Y N 1.911 122.262 120.300 0.085 0.000 2.477 146 Y HA 0.549 5.099 4.550 -0.001 0.000 0.347 146 Y C -0.713 175.205 175.900 0.030 0.000 0.981 146 Y CA -0.743 57.407 58.100 0.083 0.000 1.033 146 Y CB 2.295 40.821 38.460 0.110 0.000 1.245 146 Y HN 0.277 nan 8.280 nan 0.000 0.455 147 L N 2.960 124.277 121.223 0.156 0.000 2.298 147 L HA 0.418 4.758 4.340 -0.001 0.000 0.284 147 L C -0.298 176.616 176.870 0.073 0.000 1.013 147 L CA -0.520 54.356 54.840 0.059 0.000 0.824 147 L CB 1.293 43.363 42.059 0.018 0.000 1.221 147 L HN 0.661 nan 8.230 nan 0.000 0.418 148 E N 4.860 125.050 120.200 -0.017 0.000 2.290 148 E HA 0.405 4.754 4.350 -0.001 0.000 0.277 148 E C -1.152 175.480 176.600 0.052 0.000 1.035 148 E CA -0.127 56.276 56.400 0.004 0.000 0.873 148 E CB 0.625 30.244 29.700 -0.136 0.000 1.029 148 E HN 0.559 nan 8.360 nan 0.000 0.419 149 I N 3.219 123.887 120.570 0.162 0.000 2.447 149 I HA 0.209 4.379 4.170 -0.001 0.000 0.287 149 I C -0.513 175.776 176.117 0.287 0.000 1.023 149 I CA -0.596 60.823 61.300 0.198 0.000 1.083 149 I CB 2.090 40.176 38.000 0.143 0.000 1.245 149 I HN 0.284 nan 8.210 nan 0.000 0.434 150 S N 7.407 123.291 115.700 0.307 0.000 2.774 150 S HA 0.529 4.998 4.470 -0.001 0.000 0.297 150 S C -2.673 172.018 174.600 0.152 0.000 1.143 150 S CA -1.432 56.884 58.200 0.194 0.000 1.090 150 S CB 1.125 64.329 63.200 0.006 0.000 1.019 150 S HN 0.204 nan 8.310 nan 0.000 0.482 151 P HA 0.351 nan 4.420 nan 0.000 0.271 151 P C 0.120 177.406 177.300 -0.023 0.000 1.216 151 P CA -0.202 62.916 63.100 0.029 0.000 0.771 151 P CB 0.781 32.503 31.700 0.036 0.000 0.864 152 R N 1.141 121.587 120.500 -0.089 0.000 2.164 152 R HA 0.137 4.476 4.340 -0.001 0.000 0.198 152 R C 1.567 177.751 176.300 -0.194 0.000 1.028 152 R CA 1.524 57.552 56.100 -0.120 0.000 1.083 152 R CB -0.438 29.805 30.300 -0.096 0.000 1.026 152 R HN 0.396 nan 8.270 nan 0.000 0.514 153 T N -0.724 113.613 114.554 -0.363 0.000 3.071 153 T HA 0.307 4.656 4.350 -0.001 0.000 0.239 153 T C -0.403 174.002 174.700 -0.492 0.000 0.997 153 T CA 0.375 62.176 62.100 -0.498 0.000 1.134 153 T CB 0.206 68.555 68.868 -0.866 0.000 0.928 153 T HN -0.146 nan 8.240 nan 0.000 0.453 154 F N 3.072 122.947 119.950 -0.124 0.000 2.436 154 F HA 0.480 5.007 4.527 -0.001 0.000 0.340 154 F C -2.385 173.360 175.800 -0.092 0.000 1.113 154 F CA -3.404 54.531 58.000 -0.108 0.000 1.022 154 F CB 0.621 39.508 39.000 -0.188 0.000 1.128 154 F HN -0.141 nan 8.300 nan 0.000 0.466 155 P HA 0.301 nan 4.420 nan 0.000 0.271 155 P C -0.732 176.584 177.300 0.028 0.000 1.218 155 P CA -0.052 63.084 63.100 0.060 0.000 0.780 155 P CB 1.376 33.111 31.700 0.058 0.000 0.901 156 I N -0.062 120.502 120.570 -0.011 0.000 2.785 156 I HA 0.652 4.821 4.170 -0.001 0.000 0.302 156 I C -0.709 175.372 176.117 -0.060 0.000 1.069 156 I CA -1.500 59.766 61.300 -0.056 0.000 1.045 156 I CB 2.431 40.389 38.000 -0.070 0.000 1.236 156 I HN 0.112 nan 8.210 nan 0.000 0.429 157 V N 6.448 126.327 119.914 -0.058 0.000 2.435 157 V HA 0.810 4.930 4.120 -0.001 0.000 0.290 157 V C -0.410 175.648 176.094 -0.060 0.000 1.030 157 V CA -0.174 62.095 62.300 -0.052 0.000 0.881 157 V CB 1.502 33.314 31.823 -0.019 0.000 0.983 157 V HN 0.841 nan 8.190 nan 0.000 0.445 158 V N 4.947 124.815 119.914 -0.076 0.000 3.102 158 V HA 0.923 5.043 4.120 -0.001 0.000 0.312 158 V C -0.637 175.419 176.094 -0.065 0.000 1.135 158 V CA -0.729 61.528 62.300 -0.072 0.000 1.022 158 V CB 2.019 33.788 31.823 -0.090 0.000 1.056 158 V HN 1.311 nan 8.190 nan 0.000 0.436 159 R N 1.071 121.539 120.500 -0.052 0.000 2.762 159 R HA 0.547 4.886 4.340 -0.001 0.000 0.271 159 R C -0.681 175.596 176.300 -0.039 0.000 1.038 159 R CA -1.103 54.970 56.100 -0.045 0.000 0.906 159 R CB 1.371 31.651 30.300 -0.034 0.000 1.259 159 R HN 0.839 nan 8.270 nan 0.000 0.457 160 R N 0.142 120.622 120.500 -0.034 0.000 2.502 160 R HA 0.151 4.491 4.340 -0.001 0.000 0.292 160 R C 0.434 176.720 176.300 -0.024 0.000 0.998 160 R CA 2.194 58.277 56.100 -0.027 0.000 1.056 160 R CB -0.122 30.164 30.300 -0.022 0.000 0.939 160 R HN 0.942 nan 8.270 nan 0.000 0.411 161 G N 2.309 111.096 108.800 -0.023 0.000 2.232 161 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.226 161 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.226 161 G C -0.042 174.844 174.900 -0.025 0.000 0.996 161 G CA 0.109 45.196 45.100 -0.022 0.000 0.626 161 G HN 0.646 nan 8.290 nan 0.000 0.509 162 S N 0.672 116.355 115.700 -0.028 0.000 2.558 162 S HA 0.465 4.935 4.470 -0.001 0.000 0.288 162 S C 0.563 175.146 174.600 -0.029 0.000 1.318 162 S CA 0.251 58.433 58.200 -0.031 0.000 1.056 162 S CB 0.771 63.948 63.200 -0.038 0.000 0.853 162 S HN 0.506 nan 8.310 nan 0.000 0.505 163 R N 2.262 122.745 120.500 -0.029 0.000 2.320 163 R HA 0.366 4.706 4.340 -0.001 0.000 0.319 163 R C -0.422 175.858 176.300 -0.032 0.000 0.969 163 R CA -0.332 55.753 56.100 -0.026 0.000 0.857 163 R CB 0.669 30.956 30.300 -0.021 0.000 1.160 163 R HN 0.424 nan 8.270 nan 0.000 0.491 164 L N 0.149 121.351 121.223 -0.036 0.000 2.672 164 L HA 0.311 4.651 4.340 -0.001 0.000 0.236 164 L C 0.484 177.323 176.870 -0.052 0.000 1.092 164 L CA 0.556 55.367 54.840 -0.050 0.000 0.887 164 L CB 0.772 42.798 42.059 -0.055 0.000 1.168 164 L HN 0.390 nan 8.230 nan 0.000 0.502 165 S N -0.507 115.172 115.700 -0.036 0.000 2.627 165 S HA 0.757 5.226 4.470 -0.001 0.000 0.283 165 S C -1.600 173.001 174.600 0.002 0.000 1.127 165 S CA -0.597 57.584 58.200 -0.032 0.000 0.863 165 S CB 1.415 64.590 63.200 -0.043 0.000 1.121 165 S HN 0.226 nan 8.310 nan 0.000 0.479 166 Q N 1.712 121.532 119.800 0.033 0.000 2.416 166 Q HA 0.652 4.992 4.340 -0.001 0.000 0.281 166 Q C -1.427 174.649 176.000 0.127 0.000 1.067 166 Q CA -0.862 54.991 55.803 0.084 0.000 0.809 166 Q CB 2.013 30.827 28.738 0.126 0.000 1.418 166 Q HN 0.671 nan 8.270 nan 0.000 0.411 167 I N 1.401 121.980 120.570 0.016 0.000 2.406 167 I HA 0.476 4.646 4.170 -0.001 0.000 0.290 167 I C -1.084 174.801 176.117 -0.387 0.000 0.999 167 I CA -0.911 60.291 61.300 -0.164 0.000 1.124 167 I CB 1.479 39.308 38.000 -0.285 0.000 1.289 167 I HN 0.733 nan 8.210 nan 0.000 0.441 168 R N 6.941 127.155 120.500 -0.476 0.000 2.338 168 R HA 0.507 4.846 4.340 -0.001 0.000 0.317 168 R C -1.817 174.170 176.300 -0.522 0.000 0.968 168 R CA -0.392 55.369 56.100 -0.565 0.000 0.849 168 R CB 0.965 30.700 30.300 -0.942 0.000 1.128 168 R HN 0.441 nan 8.270 nan 0.000 0.448 169 F N 3.743 123.641 119.950 -0.087 0.000 2.422 169 F HA 0.536 5.062 4.527 -0.001 0.000 0.333 169 F C 0.454 176.237 175.800 -0.028 0.000 1.095 169 F CA -0.559 57.422 58.000 -0.031 0.000 1.038 169 F CB 1.444 40.440 39.000 -0.007 0.000 1.156 169 F HN 0.473 nan 8.300 nan 0.000 0.483 170 R N 1.456 122.057 120.500 0.168 0.000 2.707 170 R HA 0.799 5.138 4.340 -0.001 0.000 0.272 170 R C -2.111 174.247 176.300 0.098 0.000 1.011 170 R CA -0.925 55.241 56.100 0.109 0.000 0.893 170 R CB 1.593 31.944 30.300 0.086 0.000 1.233 170 R HN 0.618 nan 8.270 nan 0.000 0.464 171 I N 2.280 122.898 120.570 0.080 0.000 2.355 171 I HA 0.516 4.686 4.170 -0.001 0.000 0.288 171 I C 0.804 176.963 176.117 0.070 0.000 0.999 171 I CA 0.288 61.627 61.300 0.064 0.000 1.163 171 I CB 1.543 39.571 38.000 0.046 0.000 1.316 171 I HN 1.075 nan 8.210 nan 0.000 0.454 172 G N 5.005 113.847 108.800 0.071 0.000 2.601 172 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.252 172 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.252 172 G C -0.317 174.685 174.900 0.170 0.000 1.294 172 G CA -0.227 44.930 45.100 0.095 0.000 0.912 172 G HN 0.832 nan 8.290 nan 0.000 0.574 173 H N 0.107 119.204 119.070 0.046 0.000 2.607 173 H HA 0.503 5.058 4.556 -0.001 0.000 0.248 173 H C 0.577 175.949 175.328 0.074 0.000 1.355 173 H CA -0.019 56.062 56.048 0.055 0.000 1.524 173 H CB 0.077 29.868 29.762 0.047 0.000 1.563 173 H HN 0.948 nan 8.280 nan 0.000 0.509 174 A N 5.500 128.392 122.820 0.120 0.000 3.117 174 A HA 0.167 4.486 4.320 -0.001 0.000 0.255 174 A C 0.014 177.677 177.584 0.131 0.000 1.583 174 A CA -0.430 51.684 52.037 0.129 0.000 1.234 174 A CB -0.610 18.488 19.000 0.163 0.000 1.076 174 A HN 0.355 nan 8.150 nan 0.000 0.653 175 L N 0.027 121.228 121.223 -0.038 0.000 2.467 175 L HA 0.223 4.563 4.340 -0.001 0.000 0.270 175 L C 0.236 177.136 176.870 0.050 0.000 1.205 175 L CA -0.107 54.701 54.840 -0.054 0.000 0.828 175 L CB -0.022 41.917 42.059 -0.199 0.000 1.101 175 L HN 0.306 nan 8.230 nan 0.000 0.479 176 L N 3.312 124.566 121.223 0.051 0.000 2.326 176 L HA 0.309 4.648 4.340 -0.001 0.000 0.278 176 L C 0.553 177.441 176.870 0.030 0.000 1.092 176 L CA -0.128 54.745 54.840 0.054 0.000 0.810 176 L CB 0.490 42.554 42.059 0.009 0.000 1.153 176 L HN 0.738 nan 8.230 nan 0.000 0.439 177 N N 1.488 120.206 118.700 0.031 0.000 2.418 177 N HA 0.125 4.865 4.740 -0.001 0.000 0.283 177 N C 0.589 176.100 175.510 0.003 0.000 1.267 177 N CA -0.472 52.588 53.050 0.017 0.000 0.975 177 N CB 0.327 38.827 38.487 0.021 0.000 1.167 177 N HN 0.546 nan 8.380 nan 0.000 0.581 178 E N -0.114 120.087 120.200 0.001 0.000 2.065 178 E HA -0.188 4.161 4.350 -0.001 0.000 0.201 178 E C 1.669 178.258 176.600 -0.018 0.000 1.016 178 E CA 2.219 58.613 56.400 -0.010 0.000 0.818 178 E CB -0.162 29.536 29.700 -0.004 0.000 0.749 178 E HN 0.662 nan 8.360 nan 0.000 0.453 179 S N 0.698 116.394 115.700 -0.006 0.000 2.368 179 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 179 S C 1.920 176.512 174.600 -0.013 0.000 1.030 179 S CA 1.083 59.280 58.200 -0.005 0.000 0.999 179 S CB -0.230 62.974 63.200 0.007 0.000 0.844 179 S HN 0.262 nan 8.310 nan 0.000 0.459 180 E N 0.678 120.874 120.200 -0.006 0.000 2.085 180 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 180 E C 2.013 178.555 176.600 -0.096 0.000 0.994 180 E CA 1.169 57.563 56.400 -0.010 0.000 0.801 180 E CB -0.119 29.605 29.700 0.040 0.000 0.743 180 E HN 0.256 nan 8.360 nan 0.000 0.453 181 V N 0.826 120.668 119.914 -0.121 0.000 2.295 181 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 181 V C 2.310 178.303 176.094 -0.168 0.000 1.049 181 V CA 1.526 63.695 62.300 -0.219 0.000 1.024 181 V CB -0.395 31.327 31.823 -0.169 0.000 0.648 181 V HN 0.308 nan 8.190 nan 0.000 0.447 182 L N -0.615 120.556 121.223 -0.085 0.000 2.093 182 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 182 L C 2.582 179.448 176.870 -0.007 0.000 1.085 182 L CA 1.594 56.417 54.840 -0.029 0.000 0.755 182 L CB -0.520 41.530 42.059 -0.015 0.000 0.904 182 L HN 0.285 nan 8.230 nan 0.000 0.435 183 K N -0.364 120.015 120.400 -0.035 0.000 2.057 183 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 183 K C 2.026 178.585 176.600 -0.068 0.000 1.050 183 K CA 1.050 57.316 56.287 -0.035 0.000 0.935 183 K CB -0.283 32.205 32.500 -0.020 0.000 0.715 183 K HN 0.086 nan 8.250 nan 0.000 0.439 184 L N 1.184 122.325 121.223 -0.136 0.000 2.083 184 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 184 L C 2.318 179.095 176.870 -0.155 0.000 1.083 184 L CA 1.788 56.497 54.840 -0.220 0.000 0.752 184 L CB -0.617 41.152 42.059 -0.483 0.000 0.899 184 L HN 0.311 nan 8.230 nan 0.000 0.433 185 H N -0.647 118.301 119.070 -0.204 0.000 2.423 185 H HA -0.117 4.439 4.556 -0.001 0.000 0.297 185 H C 1.906 177.190 175.328 -0.072 0.000 1.075 185 H CA 1.628 57.597 56.048 -0.132 0.000 1.342 185 H CB 0.504 30.193 29.762 -0.122 0.000 1.395 185 H HN 0.584 nan 8.280 nan 0.000 0.530 186 E N 0.365 120.476 120.200 -0.149 0.000 2.028 186 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 186 E C 2.229 178.751 176.600 -0.130 0.000 0.984 186 E CA 1.516 57.821 56.400 -0.158 0.000 0.800 186 E CB -1.429 28.230 29.700 -0.068 0.000 0.758 186 E HN 0.537 nan 8.360 nan 0.000 0.448 187 T N -0.280 114.223 114.554 -0.084 0.000 2.643 187 T HA -0.096 4.253 4.350 -0.001 0.000 0.264 187 T C 0.819 175.493 174.700 -0.043 0.000 1.045 187 T CA 1.456 63.527 62.100 -0.049 0.000 1.155 187 T CB -0.179 68.677 68.868 -0.020 0.000 0.863 187 T HN 0.428 nan 8.240 nan 0.000 0.420 188 E N 0.692 120.866 120.200 -0.043 0.000 2.284 188 E HA 0.371 4.720 4.350 -0.001 0.000 0.255 188 E C -0.702 175.890 176.600 -0.013 0.000 1.052 188 E CA -0.418 55.993 56.400 0.018 0.000 0.904 188 E CB 1.099 30.839 29.700 0.067 0.000 1.217 188 E HN 0.138 nan 8.360 nan 0.000 0.438 189 T N 1.438 116.050 114.554 0.096 0.000 2.743 189 T HA 0.288 4.638 4.350 -0.001 0.000 0.292 189 T C 1.227 176.096 174.700 0.281 0.000 0.972 189 T CA -0.251 61.902 62.100 0.088 0.000 0.967 189 T CB 0.239 69.126 68.868 0.032 0.000 0.926 189 T HN 0.223 nan 8.240 nan 0.000 0.459 190 L N 3.273 124.695 121.223 0.331 0.000 2.253 190 L HA 0.284 4.624 4.340 -0.001 0.000 0.205 190 L C 0.206 177.206 176.870 0.216 0.000 1.078 190 L CA 0.436 55.407 54.840 0.218 0.000 0.805 190 L CB 0.278 42.333 42.059 -0.007 0.000 0.963 190 L HN 0.351 nan 8.230 nan 0.000 0.459 191 V N -0.225 119.819 119.914 0.217 0.000 2.638 191 V HA 0.418 4.538 4.120 -0.001 0.000 0.306 191 V C 0.244 176.448 176.094 0.184 0.000 1.052 191 V CA -0.894 61.481 62.300 0.125 0.000 0.885 191 V CB 1.619 33.431 31.823 -0.019 0.000 0.999 191 V HN 0.096 nan 8.190 nan 0.000 0.424 192 A N 3.064 125.959 122.820 0.124 0.000 3.046 192 A HA 0.547 4.867 4.320 -0.001 0.000 0.259 192 A C 0.529 178.166 177.584 0.088 0.000 1.843 192 A CA 0.614 52.708 52.037 0.096 0.000 1.451 192 A CB -0.467 18.568 19.000 0.058 0.000 1.025 192 A HN 0.981 nan 8.150 nan 0.000 0.625 193 S N 0.359 116.134 115.700 0.124 0.000 2.482 193 S HA 0.179 4.649 4.470 -0.001 0.000 0.295 193 S C -1.341 173.332 174.600 0.121 0.000 1.038 193 S CA -0.580 57.672 58.200 0.088 0.000 0.968 193 S CB 0.483 63.711 63.200 0.047 0.000 1.182 193 S HN 0.574 nan 8.310 nan 0.000 0.441 194 E N 3.490 123.760 120.200 0.117 0.000 2.044 194 E HA 0.375 4.724 4.350 -0.001 0.000 0.282 194 E C -0.158 176.488 176.600 0.077 0.000 1.031 194 E CA -0.437 56.054 56.400 0.151 0.000 0.824 194 E CB 0.551 30.314 29.700 0.104 0.000 1.076 194 E HN 0.678 nan 8.360 nan 0.000 0.395 195 N N 1.860 120.591 118.700 0.052 0.000 2.509 195 N HA 0.515 5.254 4.740 -0.001 0.000 0.280 195 N C -2.787 172.658 175.510 -0.108 0.000 1.306 195 N CA -1.600 51.465 53.050 0.025 0.000 0.782 195 N CB 1.023 39.583 38.487 0.121 0.000 1.493 195 N HN 0.022 nan 8.380 nan 0.000 0.498 196 P HA 0.109 nan 4.420 nan 0.000 0.275 196 P C -0.937 176.282 177.300 -0.135 0.000 1.266 196 P CA -0.315 62.663 63.100 -0.203 0.000 0.793 196 P CB 0.375 31.901 31.700 -0.291 0.000 1.074 197 N N 0.566 119.204 118.700 -0.103 0.000 2.555 197 N HA 0.127 4.867 4.740 -0.001 0.000 0.244 197 N C -0.812 174.654 175.510 -0.073 0.000 1.114 197 N CA -0.175 52.829 53.050 -0.077 0.000 0.963 197 N CB -0.734 37.710 38.487 -0.072 0.000 1.276 197 N HN 0.029 nan 8.380 nan 0.000 0.510 198 V N 2.198 122.071 119.914 -0.069 0.000 2.583 198 V HA 0.421 4.541 4.120 -0.001 0.000 0.287 198 V C 0.947 177.029 176.094 -0.020 0.000 1.051 198 V CA -0.214 62.055 62.300 -0.051 0.000 1.010 198 V CB 0.924 32.710 31.823 -0.063 0.000 0.988 198 V HN 0.697 nan 8.190 nan 0.000 0.478 203 I N 0.371 120.971 120.570 0.050 0.000 2.529 203 I HA 0.744 4.913 4.170 -0.001 0.000 0.284 203 I C 0.475 176.566 176.117 -0.043 0.000 1.082 203 I CA -0.375 60.922 61.300 -0.004 0.000 1.406 203 I CB 1.196 39.205 38.000 0.015 0.000 1.405 203 I HN 0.900 nan 8.210 nan 0.000 0.548 204 A N 7.594 130.370 122.820 -0.074 0.000 2.327 204 A HA 0.719 5.039 4.320 -0.001 0.000 0.283 204 A C -0.477 177.039 177.584 -0.112 0.000 1.127 204 A CA -0.653 51.315 52.037 -0.115 0.000 0.810 204 A CB 0.314 19.213 19.000 -0.169 0.000 1.066 204 A HN 0.828 nan 8.150 nan 0.000 0.492 205 L N 2.450 123.603 121.223 -0.116 0.000 2.322 205 L HA 0.526 4.866 4.340 -0.001 0.000 0.281 205 L C 0.430 177.245 176.870 -0.091 0.000 1.014 205 L CA -0.339 54.454 54.840 -0.078 0.000 0.815 205 L CB 2.033 44.066 42.059 -0.043 0.000 1.247 205 L HN 0.862 nan 8.230 nan 0.000 0.421 206 S N 2.447 118.098 115.700 -0.081 0.000 2.648 206 S HA 0.688 5.157 4.470 -0.001 0.000 0.305 206 S C -0.692 173.858 174.600 -0.082 0.000 1.094 206 S CA -0.826 57.314 58.200 -0.100 0.000 0.983 206 S CB 2.339 65.455 63.200 -0.140 0.000 1.101 206 S HN 0.395 nan 8.310 nan 0.000 0.514 207 I N 1.789 122.295 120.570 -0.108 0.000 2.365 207 I HA 0.353 4.522 4.170 -0.001 0.000 0.291 207 I C -0.572 175.442 176.117 -0.172 0.000 1.004 207 I CA -0.175 61.076 61.300 -0.083 0.000 1.311 207 I CB 0.929 38.892 38.000 -0.062 0.000 1.401 207 I HN 0.725 nan 8.210 nan 0.000 0.491 208 D N 7.120 127.502 120.400 -0.030 0.000 2.396 208 D HA 0.184 4.823 4.640 -0.001 0.000 0.225 208 D C -0.095 176.279 176.300 0.122 0.000 1.121 208 D CA -0.170 53.862 54.000 0.054 0.000 0.853 208 D CB 1.087 41.998 40.800 0.185 0.000 1.043 208 D HN 0.320 nan 8.370 nan 0.000 0.500 209 L N 4.035 125.437 121.223 0.299 0.000 2.857 209 L HA 0.204 4.544 4.340 -0.001 0.000 0.249 209 L C 1.782 178.619 176.870 -0.055 0.000 1.172 209 L CA 0.164 55.057 54.840 0.088 0.000 0.980 209 L CB 0.164 42.262 42.059 0.065 0.000 1.299 209 L HN 0.197 nan 8.230 nan 0.000 0.535 210 K N 0.343 120.649 120.400 -0.157 0.000 2.137 210 K HA 0.448 4.768 4.320 -0.001 0.000 0.202 210 K C 0.684 177.099 176.600 -0.308 0.000 1.052 210 K CA 0.772 56.862 56.287 -0.329 0.000 0.961 210 K CB 0.181 32.417 32.500 -0.441 0.000 0.741 210 K HN 0.264 nan 8.250 nan 0.000 0.452 211 G N -0.982 107.531 108.800 -0.477 0.000 2.484 211 G HA2 0.004 3.963 3.960 -0.001 0.000 0.685 211 G HA3 0.004 3.963 3.960 -0.001 0.000 0.685 211 G C -1.283 173.226 174.900 -0.651 0.000 1.294 211 G CA -1.059 43.787 45.100 -0.422 0.000 0.879 211 G HN 0.014 nan 8.290 nan 0.000 0.646 212 F N 1.098 121.063 119.950 0.024 0.000 2.507 212 F HA 0.724 5.251 4.527 -0.001 0.000 0.325 212 F C 1.013 176.837 175.800 0.041 0.000 1.116 212 F CA 0.592 58.608 58.000 0.027 0.000 0.930 212 F CB 2.065 41.077 39.000 0.020 0.000 1.146 212 F HN 1.887 nan 8.300 nan 0.000 0.447 213 G N 1.282 110.209 108.800 0.211 0.000 2.632 213 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.224 213 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.224 213 G C 0.501 175.451 174.900 0.083 0.000 1.341 213 G CA 0.135 45.316 45.100 0.135 0.000 0.880 213 G HN 0.939 nan 8.290 nan 0.000 0.566 214 E N -0.556 119.682 120.200 0.064 0.000 2.112 214 E HA 0.009 4.359 4.350 -0.001 0.000 0.190 214 E C 2.197 178.806 176.600 0.015 0.000 0.979 214 E CA 1.720 58.137 56.400 0.029 0.000 0.814 214 E CB -0.495 29.216 29.700 0.018 0.000 0.762 214 E HN 0.688 nan 8.360 nan 0.000 0.460 215 N N -1.142 117.579 118.700 0.034 0.000 2.463 215 N HA 0.187 4.926 4.740 -0.001 0.000 0.181 215 N C 0.956 176.525 175.510 0.099 0.000 1.078 215 N CA 0.253 53.298 53.050 -0.008 0.000 0.902 215 N CB 0.442 38.914 38.487 -0.026 0.000 0.970 215 N HN 0.514 nan 8.380 nan 0.000 0.451 216 G N 1.668 110.549 108.800 0.135 0.000 2.225 216 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.264 216 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.264 216 G C -0.122 174.894 174.900 0.194 0.000 1.060 216 G CA -0.177 44.992 45.100 0.116 0.000 0.833 216 G HN 0.265 nan 8.290 nan 0.000 0.498 217 L N 0.885 122.260 121.223 0.255 0.000 2.601 217 L HA 0.389 4.728 4.340 -0.001 0.000 0.277 217 L C 1.715 178.594 176.870 0.015 0.000 1.219 217 L CA 1.008 55.869 54.840 0.036 0.000 0.915 217 L CB 0.288 42.360 42.059 0.022 0.000 1.160 217 L HN 0.478 nan 8.230 nan 0.000 0.494 218 I N 1.806 122.300 120.570 -0.126 0.000 3.526 218 I HA 0.604 4.774 4.170 -0.001 0.000 0.294 218 I C 0.847 176.941 176.117 -0.038 0.000 1.229 218 I CA 0.518 61.795 61.300 -0.037 0.000 1.408 218 I CB 0.043 38.003 38.000 -0.067 0.000 1.127 218 I HN 0.705 nan 8.210 nan 0.000 0.439 219 G N 0.339 108.982 108.800 -0.262 0.000 2.368 219 G HA2 0.260 4.220 3.960 -0.001 0.000 0.269 219 G HA3 0.260 4.220 3.960 -0.001 0.000 0.269 219 G C -2.137 172.416 174.900 -0.578 0.000 1.291 219 G CA -0.724 44.205 45.100 -0.286 0.000 0.903 219 G HN 0.117 nan 8.290 nan 0.000 0.483 220 Y N -0.283 119.981 120.300 -0.060 0.000 2.512 220 Y HA 0.797 5.346 4.550 -0.001 0.000 0.348 220 Y C 0.427 176.267 175.900 -0.100 0.000 0.990 220 Y CA -0.774 57.290 58.100 -0.060 0.000 1.033 220 Y CB 2.432 40.850 38.460 -0.071 0.000 1.259 220 Y HN 0.653 nan 8.280 nan 0.000 0.461 221 R N 0.860 121.376 120.500 0.026 0.000 2.514 221 R HA 0.658 4.998 4.340 -0.001 0.000 0.301 221 R C 0.012 176.252 176.300 -0.100 0.000 0.962 221 R CA -0.740 55.210 56.100 -0.249 0.000 0.882 221 R CB 1.159 31.283 30.300 -0.293 0.000 1.143 221 R HN 0.940 nan 8.270 nan 0.000 0.452 222 G N 3.155 111.793 108.800 -0.270 0.000 2.432 222 G HA2 0.069 4.029 3.960 -0.001 0.000 0.239 222 G HA3 0.069 4.029 3.960 -0.001 0.000 0.239 222 G C -0.581 174.172 174.900 -0.245 0.000 1.291 222 G CA -0.326 44.748 45.100 -0.044 0.000 0.863 222 G HN 0.548 nan 8.290 nan 0.000 0.560 223 K N 0.488 120.805 120.400 -0.139 0.000 2.109 223 K HA 0.415 4.734 4.320 -0.001 0.000 0.243 223 K C -0.541 175.812 176.600 -0.412 0.000 1.006 223 K CA -0.536 55.597 56.287 -0.257 0.000 0.917 223 K CB 1.021 33.483 32.500 -0.063 0.000 1.081 223 K HN 0.699 nan 8.250 nan 0.000 0.468 224 H N -0.628 118.454 119.070 0.019 0.000 2.670 224 H HA 0.278 4.833 4.556 -0.001 0.000 0.361 224 H C -0.631 174.715 175.328 0.029 0.000 1.169 224 H CA -0.706 55.315 56.048 -0.045 0.000 1.198 224 H CB 1.093 30.823 29.762 -0.055 0.000 1.700 224 H HN 0.632 nan 8.280 nan 0.000 0.542 225 H N -0.762 118.390 119.070 0.137 0.000 2.741 225 H HA -0.172 4.384 4.556 -0.001 0.000 0.305 225 H C 0.124 175.465 175.328 0.022 0.000 1.169 225 H CA 0.850 56.937 56.048 0.065 0.000 1.144 225 H CB -1.944 27.846 29.762 0.046 0.000 1.397 225 H HN 0.800 nan 8.280 nan 0.000 0.409 226 T N -2.488 112.118 114.554 0.086 0.000 2.754 226 T HA 0.658 5.008 4.350 -0.001 0.000 0.286 226 T C 1.129 175.846 174.700 0.029 0.000 0.997 226 T CA -0.280 61.806 62.100 -0.024 0.000 0.982 226 T CB 1.851 70.732 68.868 0.021 0.000 1.027 226 T HN 0.523 nan 8.240 nan 0.000 0.529 227 A N 0.710 123.505 122.820 -0.042 0.000 2.387 227 A HA 0.514 4.833 4.320 -0.001 0.000 0.251 227 A C 0.907 178.624 177.584 0.222 0.000 1.113 227 A CA -0.255 51.839 52.037 0.094 0.000 0.794 227 A CB -0.554 18.508 19.000 0.102 0.000 1.069 227 A HN 1.667 nan 8.150 nan 0.000 0.506 228 V N -1.170 118.840 119.914 0.160 0.000 2.649 228 V HA 0.551 4.671 4.120 -0.001 0.000 0.292 228 V C 0.029 176.130 176.094 0.012 0.000 1.055 228 V CA -0.662 61.693 62.300 0.091 0.000 1.023 228 V CB 0.884 32.742 31.823 0.058 0.000 0.992 228 V HN 0.572 nan 8.190 nan 0.000 0.480 229 V N 4.180 123.976 119.914 -0.197 0.000 2.364 229 V HA 0.271 4.391 4.120 -0.001 0.000 0.272 229 V C 0.287 176.240 176.094 -0.236 0.000 1.036 229 V CA -0.245 61.724 62.300 -0.551 0.000 0.880 229 V CB 0.966 32.280 31.823 -0.848 0.000 0.991 229 V HN 1.025 nan 8.190 nan 0.000 0.460 230 D N 3.884 124.277 120.400 -0.011 0.000 2.346 230 D HA 0.045 4.685 4.640 -0.001 0.000 0.260 230 D C 1.137 177.453 176.300 0.027 0.000 1.252 230 D CA 0.014 54.054 54.000 0.066 0.000 0.895 230 D CB 1.891 42.769 40.800 0.130 0.000 1.097 230 D HN 0.469 nan 8.370 nan 0.000 0.489 231 V N 1.585 121.476 119.914 -0.038 0.000 2.970 231 V HA -0.101 4.019 4.120 -0.001 0.000 0.260 231 V C 1.045 177.125 176.094 -0.023 0.000 1.100 231 V CA 1.118 63.388 62.300 -0.050 0.000 1.122 231 V CB -0.101 31.684 31.823 -0.063 0.000 0.721 231 V HN 0.253 nan 8.190 nan 0.000 0.483 232 D N 0.804 121.199 120.400 -0.009 0.000 2.289 232 D HA 0.057 4.697 4.640 -0.001 0.000 0.207 232 D C 0.962 177.263 176.300 0.002 0.000 0.966 232 D CA 0.890 54.886 54.000 -0.008 0.000 0.868 232 D CB -0.010 40.782 40.800 -0.012 0.000 0.943 232 D HN 0.517 nan 8.370 nan 0.000 0.514 233 K N 0.740 121.156 120.400 0.027 0.000 3.163 233 K HA 0.256 4.575 4.320 -0.001 0.000 0.186 233 K C 0.610 177.254 176.600 0.074 0.000 1.111 233 K CA -0.190 56.105 56.287 0.014 0.000 0.918 233 K CB 1.013 33.493 32.500 -0.033 0.000 1.059 233 K HN -0.012 nan 8.250 nan 0.000 0.558 234 K N 0.530 120.981 120.400 0.084 0.000 2.097 234 K HA -0.021 4.299 4.320 -0.001 0.000 0.205 234 K C 1.752 178.448 176.600 0.159 0.000 1.050 234 K CA 1.258 57.633 56.287 0.148 0.000 0.938 234 K CB 0.032 32.548 32.500 0.028 0.000 0.718 234 K HN 0.251 nan 8.250 nan 0.000 0.442 235 A N 1.157 124.009 122.820 0.053 0.000 2.248 235 A HA -0.119 4.201 4.320 -0.001 0.000 0.210 235 A C 1.831 179.415 177.584 -0.000 0.000 1.174 235 A CA 0.874 52.925 52.037 0.023 0.000 0.750 235 A CB -0.238 18.758 19.000 -0.006 0.000 0.780 235 A HN 0.147 nan 8.150 nan 0.000 0.478 236 Q N -0.921 118.837 119.800 -0.070 0.000 2.425 236 Q HA 0.038 4.378 4.340 -0.001 0.000 0.204 236 Q C -0.339 175.533 176.000 -0.214 0.000 0.933 236 Q CA 0.480 56.175 55.803 -0.181 0.000 0.939 236 Q CB -0.357 28.206 28.738 -0.291 0.000 1.044 236 Q HN 0.954 nan 8.270 nan 0.000 0.513 237 H N 0.913 120.014 119.070 0.051 0.000 2.517 237 H HA 0.330 4.885 4.556 -0.001 0.000 0.317 237 H C -0.606 174.851 175.328 0.215 0.000 1.080 237 H CA -0.960 55.175 56.048 0.145 0.000 1.301 237 H CB 0.608 30.364 29.762 -0.011 0.000 1.425 237 H HN 0.287 nan 8.280 nan 0.000 0.471 238 D N 2.170 122.763 120.400 0.321 0.000 2.455 238 D HA -0.042 4.597 4.640 -0.001 0.000 0.241 238 D C 1.457 177.987 176.300 0.383 0.000 1.138 238 D CA -0.082 54.069 54.000 0.253 0.000 0.877 238 D CB 1.044 41.937 40.800 0.155 0.000 1.187 238 D HN 0.403 nan 8.370 nan 0.000 0.451 239 V N 0.769 120.872 119.914 0.315 0.000 2.287 239 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 239 V C 1.735 178.077 176.094 0.413 0.000 1.053 239 V CA 1.185 63.731 62.300 0.411 0.000 1.027 239 V CB -0.678 31.218 31.823 0.123 0.000 0.646 239 V HN 0.443 nan 8.190 nan 0.000 0.447 240 L N 2.351 123.721 121.223 0.245 0.000 2.551 240 L HA 0.049 4.388 4.340 -0.001 0.000 0.228 240 L C 1.576 178.490 176.870 0.073 0.000 1.153 240 L CA 1.865 56.814 54.840 0.182 0.000 0.851 240 L CB -1.356 40.786 42.059 0.139 0.000 0.959 240 L HN 0.858 nan 8.230 nan 0.000 0.451 241 D N -4.156 116.230 120.400 -0.023 0.000 2.402 241 D HA -0.002 4.637 4.640 -0.001 0.000 0.216 241 D C 1.224 177.090 176.300 -0.723 0.000 1.128 241 D CA 0.114 53.938 54.000 -0.294 0.000 0.833 241 D CB -0.110 40.503 40.800 -0.311 0.000 0.971 241 D HN 0.163 nan 8.370 nan 0.000 0.503 242 F N -0.963 118.866 119.950 -0.201 0.000 2.729 242 F HA 0.354 4.881 4.527 -0.001 0.000 0.304 242 F C 0.328 175.861 175.800 -0.445 0.000 1.008 242 F CA -0.469 57.182 58.000 -0.580 0.000 1.188 242 F CB 0.469 38.549 39.000 -1.533 0.000 0.980 242 F HN -0.062 nan 8.300 nan 0.000 0.627 243 W N 1.885 123.301 121.300 0.193 0.000 2.761 243 W HA 0.485 5.145 4.660 -0.001 0.000 0.340 243 W C -0.581 176.038 176.519 0.166 0.000 1.072 243 W CA -0.783 56.659 57.345 0.162 0.000 1.215 243 W CB 1.220 30.691 29.460 0.018 0.000 1.420 243 W HN -0.242 nan 8.180 nan 0.000 0.519 244 E N 2.930 123.341 120.200 0.351 0.000 2.133 244 E HA 0.272 4.621 4.350 -0.001 0.000 0.274 244 E C -2.180 174.528 176.600 0.180 0.000 0.930 244 E CA -1.825 54.710 56.400 0.224 0.000 0.770 244 E CB 1.619 31.383 29.700 0.105 0.000 1.104 244 E HN -0.158 nan 8.360 nan 0.000 0.403 245 P HA 0.077 nan 4.420 nan 0.000 0.271 245 P C -0.778 176.152 177.300 -0.617 0.000 1.216 245 P CA 0.084 62.919 63.100 -0.442 0.000 0.776 245 P CB 0.671 32.137 31.700 -0.390 0.000 0.881 246 L N 2.995 123.730 121.223 -0.814 0.000 2.365 246 L HA 0.545 4.885 4.340 -0.001 0.000 0.273 246 L C -0.439 176.025 176.870 -0.677 0.000 1.000 246 L CA -0.626 53.898 54.840 -0.526 0.000 0.819 246 L CB 1.248 43.184 42.059 -0.205 0.000 1.284 246 L HN 0.259 nan 8.230 nan 0.000 0.418 247 F N 1.083 121.006 119.950 -0.045 0.000 2.529 247 F HA 0.584 5.111 4.527 -0.000 0.000 0.320 247 F C 0.569 176.340 175.800 -0.048 0.000 1.118 247 F CA -0.893 57.078 58.000 -0.048 0.000 0.915 247 F CB 1.858 40.837 39.000 -0.034 0.000 1.161 247 F HN 0.477 nan 8.300 nan 0.000 0.445 248 A N 2.184 125.061 122.820 0.096 0.000 2.545 248 A HA 0.480 4.800 4.320 -0.001 0.000 0.253 248 A C 0.982 178.589 177.584 0.038 0.000 1.074 248 A CA 0.730 52.780 52.037 0.021 0.000 0.760 248 A CB 0.083 19.058 19.000 -0.042 0.000 1.005 248 A HN 1.096 nan 8.150 nan 0.000 0.506 249 R N 2.482 122.993 120.500 0.019 0.000 2.215 249 R HA 0.476 4.816 4.340 -0.001 0.000 0.190 249 R C 1.472 177.762 176.300 -0.016 0.000 0.968 249 R CA 1.548 57.653 56.100 0.008 0.000 1.122 249 R CB -0.870 29.442 30.300 0.021 0.000 1.151 249 R HN 1.216 nan 8.270 nan 0.000 0.582 250 G N -0.087 108.699 108.800 -0.023 0.000 3.198 250 G HA2 0.434 4.394 3.960 -0.001 0.000 0.203 250 G HA3 0.434 4.394 3.960 -0.001 0.000 0.203 250 G C 0.649 175.521 174.900 -0.047 0.000 1.950 250 G CA 0.474 45.554 45.100 -0.032 0.000 0.798 250 G HN 0.860 nan 8.290 nan 0.000 0.720 251 R N -0.503 119.967 120.500 -0.050 0.000 2.707 251 R HA 0.678 5.017 4.340 -0.001 0.000 0.270 251 R C 0.552 176.809 176.300 -0.072 0.000 1.083 251 R CA 0.071 56.134 56.100 -0.061 0.000 1.182 251 R CB -0.498 29.768 30.300 -0.056 0.000 1.084 251 R HN 1.387 nan 8.270 nan 0.000 0.528 252 A N 2.106 124.874 122.820 -0.087 0.000 2.906 252 A HA 0.431 4.751 4.320 -0.001 0.000 0.289 252 A C 0.225 177.780 177.584 -0.048 0.000 1.675 252 A CA 0.372 52.355 52.037 -0.091 0.000 1.372 252 A CB -0.880 18.019 19.000 -0.169 0.000 1.091 252 A HN 0.880 nan 8.150 nan 0.000 0.579 253 E N 0.693 120.853 120.200 -0.065 0.000 2.401 253 E HA 0.570 4.920 4.350 -0.001 0.000 0.280 253 E C -2.225 174.311 176.600 -0.106 0.000 1.039 253 E CA -0.930 55.416 56.400 -0.090 0.000 0.814 253 E CB 0.916 30.552 29.700 -0.106 0.000 1.275 253 E HN 0.365 nan 8.360 nan 0.000 0.448 254 L N 2.043 123.177 121.223 -0.149 0.000 2.476 254 L HA 0.494 4.833 4.340 -0.001 0.000 0.269 254 L C -1.510 175.234 176.870 -0.210 0.000 0.965 254 L CA -0.509 54.230 54.840 -0.169 0.000 0.845 254 L CB 1.681 43.613 42.059 -0.212 0.000 1.259 254 L HN 0.715 nan 8.230 nan 0.000 0.403 255 I N 5.943 126.422 120.570 -0.152 0.000 2.436 255 I HA 0.148 4.317 4.170 -0.001 0.000 0.289 255 I C -0.216 175.808 176.117 -0.155 0.000 1.083 255 I CA 0.014 61.239 61.300 -0.125 0.000 1.372 255 I CB 0.432 38.401 38.000 -0.051 0.000 1.408 255 I HN 0.442 nan 8.210 nan 0.000 0.516 256 L N 6.478 127.593 121.223 -0.181 0.000 2.312 256 L HA 0.166 4.505 4.340 -0.001 0.000 0.287 256 L C 0.336 177.261 176.870 0.092 0.000 1.091 256 L CA -0.311 54.419 54.840 -0.182 0.000 0.846 256 L CB 0.118 42.084 42.059 -0.155 0.000 1.219 256 L HN 0.561 nan 8.230 nan 0.000 0.439 257 D N 6.302 126.845 120.400 0.237 0.000 2.348 257 D HA 0.105 4.745 4.640 -0.001 0.000 0.253 257 D C -1.686 174.744 176.300 0.217 0.000 1.161 257 D CA -1.921 52.206 54.000 0.211 0.000 0.876 257 D CB 1.879 42.806 40.800 0.212 0.000 1.160 257 D HN 0.188 nan 8.370 nan 0.000 0.459 258 P HA -0.031 nan 4.420 nan 0.000 0.223 258 P C 0.393 177.761 177.300 0.112 0.000 1.151 258 P CA 0.653 63.827 63.100 0.122 0.000 0.787 258 P CB 0.357 32.121 31.700 0.106 0.000 0.788 259 D N -0.818 119.643 120.400 0.102 0.000 2.363 259 D HA -0.010 4.630 4.640 -0.001 0.000 0.220 259 D C 0.666 177.032 176.300 0.110 0.000 0.994 259 D CA 0.814 54.860 54.000 0.077 0.000 0.890 259 D CB 0.175 40.996 40.800 0.036 0.000 0.906 259 D HN 0.270 nan 8.370 nan 0.000 0.530 260 E N 0.248 120.523 120.200 0.125 0.000 2.250 260 E HA 0.409 4.759 4.350 -0.001 0.000 0.265 260 E C -0.215 176.427 176.600 0.071 0.000 1.033 260 E CA -0.771 55.653 56.400 0.040 0.000 0.888 260 E CB 1.606 31.213 29.700 -0.156 0.000 1.151 260 E HN 0.064 nan 8.360 nan 0.000 0.412 261 F N -0.141 119.656 119.950 -0.255 0.000 2.551 261 F HA 0.605 5.132 4.527 -0.001 0.000 0.316 261 F C -1.560 174.096 175.800 -0.240 0.000 1.089 261 F CA -0.907 57.020 58.000 -0.122 0.000 0.915 261 F CB 1.124 40.121 39.000 -0.005 0.000 1.186 261 F HN 0.242 nan 8.300 nan 0.000 0.456 262 Y N 4.595 124.789 120.300 -0.176 0.000 2.376 262 Y HA 0.598 5.147 4.550 -0.001 0.000 0.340 262 Y C -0.504 175.329 175.900 -0.113 0.000 0.965 262 Y CA -1.022 56.969 58.100 -0.181 0.000 1.078 262 Y CB 2.012 40.448 38.460 -0.041 0.000 1.193 262 Y HN 0.528 nan 8.280 nan 0.000 0.452 263 I N 5.374 125.955 120.570 0.018 0.000 2.312 263 I HA 0.404 4.573 4.170 -0.001 0.000 0.290 263 I C -0.656 175.543 176.117 0.136 0.000 1.008 263 I CA -0.112 61.252 61.300 0.108 0.000 1.226 263 I CB 0.577 38.625 38.000 0.080 0.000 1.371 263 I HN 0.435 nan 8.210 nan 0.000 0.468 264 L N 6.417 127.725 121.223 0.142 0.000 2.277 264 L HA 0.714 5.054 4.340 -0.001 0.000 0.254 264 L C -0.786 176.162 176.870 0.131 0.000 1.044 264 L CA -1.163 53.751 54.840 0.123 0.000 0.842 264 L CB 2.470 44.589 42.059 0.100 0.000 1.422 264 L HN 0.280 nan 8.230 nan 0.000 0.422 265 V N 0.072 120.077 119.914 0.150 0.000 2.656 265 V HA 0.553 4.672 4.120 -0.001 0.000 0.307 265 V C -0.042 176.148 176.094 0.160 0.000 1.051 265 V CA -0.389 62.006 62.300 0.159 0.000 0.893 265 V CB 2.152 34.059 31.823 0.139 0.000 0.999 265 V HN 0.872 nan 8.190 nan 0.000 0.426 266 S N 6.282 122.062 115.700 0.133 0.000 2.572 266 S HA 0.292 4.762 4.470 -0.001 0.000 0.279 266 S C 0.960 175.634 174.600 0.123 0.000 1.341 266 S CA -0.055 58.207 58.200 0.102 0.000 1.043 266 S CB 0.811 64.068 63.200 0.095 0.000 0.887 266 S HN 0.884 nan 8.310 nan 0.000 0.516 267 R N 1.080 121.618 120.500 0.062 0.000 2.075 267 R HA -0.011 4.329 4.340 -0.001 0.000 0.232 267 R C -0.046 176.304 176.300 0.083 0.000 1.126 267 R CA 1.104 57.248 56.100 0.074 0.000 0.963 267 R CB -0.311 29.972 30.300 -0.028 0.000 0.858 267 R HN 0.696 nan 8.270 nan 0.000 0.435 268 E N 0.747 120.979 120.200 0.053 0.000 2.324 268 E HA 0.163 4.513 4.350 -0.001 0.000 0.271 268 E C -0.798 175.860 176.600 0.097 0.000 1.028 268 E CA -0.005 56.430 56.400 0.059 0.000 0.890 268 E CB 1.036 30.754 29.700 0.029 0.000 1.004 268 E HN 0.212 nan 8.360 nan 0.000 0.431 269 A N 3.444 126.322 122.820 0.098 0.000 2.302 269 A HA 0.392 4.712 4.320 -0.001 0.000 0.295 269 A C -0.391 177.282 177.584 0.148 0.000 1.235 269 A CA -0.518 51.586 52.037 0.112 0.000 0.876 269 A CB 0.551 19.593 19.000 0.070 0.000 1.133 269 A HN 0.448 nan 8.150 nan 0.000 0.533 270 V N 3.368 123.422 119.914 0.235 0.000 2.769 270 V HA 0.635 4.755 4.120 -0.001 0.000 0.312 270 V C -0.860 175.491 176.094 0.428 0.000 1.058 270 V CA -0.559 61.914 62.300 0.288 0.000 0.952 270 V CB 1.957 33.904 31.823 0.206 0.000 1.019 270 V HN 1.063 nan 8.190 nan 0.000 0.445 271 H N 3.317 122.554 119.070 0.278 0.000 2.667 271 H HA 0.662 5.218 4.556 -0.001 0.000 0.353 271 H C -1.504 174.031 175.328 0.346 0.000 1.072 271 H CA -0.554 55.664 56.048 0.283 0.000 1.214 271 H CB 2.005 31.859 29.762 0.154 0.000 1.600 271 H HN 0.392 nan 8.280 nan 0.000 0.527 272 V N 7.837 127.788 119.914 0.061 0.000 2.313 272 V HA 0.318 4.437 4.120 -0.001 0.000 0.278 272 V C -2.212 173.741 176.094 -0.235 0.000 1.017 272 V CA -1.801 60.528 62.300 0.049 0.000 0.823 272 V CB 0.746 32.706 31.823 0.228 0.000 1.010 272 V HN 0.785 nan 8.190 nan 0.000 0.443 273 P HA 0.134 nan 4.420 nan 0.000 0.268 273 P C -2.103 175.301 177.300 0.174 0.000 1.208 273 P CA -1.126 61.928 63.100 -0.077 0.000 0.777 273 P CB 0.159 31.873 31.700 0.024 0.000 0.875 274 P HA -0.032 nan 4.420 nan 0.000 0.228 274 P C 0.543 177.915 177.300 0.121 0.000 1.151 274 P CA 1.274 64.467 63.100 0.154 0.000 0.770 274 P CB -0.043 31.736 31.700 0.131 0.000 0.786 275 L N -3.431 117.879 121.223 0.145 0.000 2.769 275 L HA 0.212 4.552 4.340 -0.001 0.000 0.240 275 L C -0.114 176.540 176.870 -0.360 0.000 1.163 275 L CA -0.154 54.649 54.840 -0.062 0.000 0.962 275 L CB -0.026 41.979 42.059 -0.091 0.000 1.258 275 L HN -0.041 nan 8.230 nan 0.000 0.513 276 Y N -0.311 120.022 120.300 0.055 0.000 2.477 276 Y HA 0.686 5.236 4.550 -0.001 0.000 0.347 276 Y C 0.189 176.131 175.900 0.070 0.000 0.981 276 Y CA -0.912 57.221 58.100 0.055 0.000 1.033 276 Y CB 1.721 40.225 38.460 0.074 0.000 1.245 276 Y HN -0.115 nan 8.280 nan 0.000 0.455 277 A N 1.409 124.336 122.820 0.178 0.000 2.322 277 A HA 0.977 5.297 4.320 -0.001 0.000 0.327 277 A C -0.963 176.648 177.584 0.045 0.000 1.134 277 A CA -0.289 51.813 52.037 0.109 0.000 0.831 277 A CB 1.032 20.055 19.000 0.039 0.000 1.288 277 A HN 0.884 nan 8.150 nan 0.000 0.472 278 A N -0.133 122.669 122.820 -0.030 0.000 2.435 278 A HA 0.828 5.147 4.320 -0.001 0.000 0.296 278 A C -0.703 176.897 177.584 0.026 0.000 1.147 278 A CA -0.466 51.434 52.037 -0.229 0.000 0.775 278 A CB 1.420 19.991 19.000 -0.715 0.000 1.340 278 A HN 0.877 nan 8.150 nan 0.000 0.427 279 E N 0.747 120.916 120.200 -0.051 0.000 2.290 279 E HA 0.412 4.762 4.350 -0.001 0.000 0.274 279 E C -1.279 175.284 176.600 -0.062 0.000 0.889 279 E CA -0.705 55.755 56.400 0.100 0.000 0.760 279 E CB 1.341 31.153 29.700 0.187 0.000 1.206 279 E HN 0.643 nan 8.360 nan 0.000 0.419 280 M N 3.082 122.692 119.600 0.016 0.000 2.211 280 M HA 0.217 4.697 4.480 -0.001 0.000 0.356 280 M C -0.445 175.842 176.300 -0.022 0.000 1.216 280 M CA 0.231 55.515 55.300 -0.026 0.000 1.134 280 M CB 0.638 33.325 32.600 0.145 0.000 1.564 280 M HN 0.705 nan 8.290 nan 0.000 0.463 281 T N 3.107 117.644 114.554 -0.028 0.000 2.893 281 T HA 0.719 5.069 4.350 -0.001 0.000 0.291 281 T C -2.825 171.879 174.700 0.008 0.000 1.028 281 T CA -1.989 60.101 62.100 -0.016 0.000 0.995 281 T CB 1.556 70.418 68.868 -0.009 0.000 1.051 281 T HN 0.325 nan 8.240 nan 0.000 0.470 282 P HA 0.172 nan 4.420 nan 0.000 0.266 282 P C -0.811 176.523 177.300 0.056 0.000 1.195 282 P CA -0.432 62.669 63.100 0.002 0.000 0.768 282 P CB 0.108 31.766 31.700 -0.070 0.000 0.838 283 F N 3.649 123.539 119.950 -0.100 0.000 2.468 283 F HA 0.069 4.596 4.527 -0.001 0.000 0.356 283 F C 0.938 176.652 175.800 -0.143 0.000 1.167 283 F CA -0.113 57.827 58.000 -0.101 0.000 1.135 283 F CB -0.298 38.657 39.000 -0.076 0.000 1.197 283 F HN 0.252 nan 8.300 nan 0.000 0.569 284 D N 6.063 126.230 120.400 -0.388 0.000 2.117 284 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 284 D C -0.232 175.789 176.300 -0.464 0.000 0.987 284 D CA 1.420 55.209 54.000 -0.353 0.000 0.829 284 D CB -1.267 39.397 40.800 -0.228 0.000 0.961 284 D HN 0.420 nan 8.370 nan 0.000 0.460 285 P HA -0.108 nan 4.420 nan 0.000 0.219 285 P C 0.892 177.930 177.300 -0.437 0.000 1.145 285 P CA 0.991 63.744 63.100 -0.579 0.000 0.813 285 P CB 0.063 31.279 31.700 -0.807 0.000 0.771 286 L N -3.513 117.411 121.223 -0.498 0.000 3.069 286 L HA 0.217 4.556 4.340 -0.001 0.000 0.271 286 L C 2.158 178.741 176.870 -0.479 0.000 1.201 286 L CA -0.166 54.425 54.840 -0.415 0.000 1.015 286 L CB -0.339 41.492 42.059 -0.380 0.000 1.371 286 L HN -0.225 nan 8.230 nan 0.000 0.574 287 V N 0.314 120.016 119.914 -0.353 0.000 2.568 287 V HA -0.151 3.968 4.120 -0.001 0.000 0.253 287 V C 2.097 178.103 176.094 -0.147 0.000 1.072 287 V CA 2.595 64.745 62.300 -0.249 0.000 1.084 287 V CB -0.586 31.117 31.823 -0.199 0.000 0.676 287 V HN 0.410 nan 8.190 nan 0.000 0.469 288 G N -1.367 107.340 108.800 -0.154 0.000 2.813 288 G HA2 0.063 4.023 3.960 -0.001 0.000 0.209 288 G HA3 0.063 4.023 3.960 -0.001 0.000 0.209 288 G C 1.328 176.194 174.900 -0.056 0.000 1.150 288 G CA 0.772 45.824 45.100 -0.081 0.000 0.785 288 G HN 0.668 nan 8.290 nan 0.000 0.535 289 E N -1.254 118.847 120.200 -0.164 0.000 2.192 289 E HA 0.319 4.668 4.350 -0.001 0.000 0.196 289 E C 0.100 176.605 176.600 -0.158 0.000 0.922 289 E CA 0.057 56.306 56.400 -0.251 0.000 0.924 289 E CB 0.441 29.818 29.700 -0.538 0.000 0.911 289 E HN 0.408 nan 8.360 nan 0.000 0.478 290 F N -1.151 118.628 119.950 -0.284 0.000 2.686 290 F HA 0.658 5.184 4.527 -0.001 0.000 0.311 290 F C -1.151 174.643 175.800 -0.011 0.000 1.128 290 F CA -1.288 56.587 58.000 -0.208 0.000 0.946 290 F CB 1.277 40.144 39.000 -0.222 0.000 1.336 290 F HN -0.323 nan 8.300 nan 0.000 0.457 291 R N 1.156 121.733 120.500 0.129 0.000 2.698 291 R HA 0.713 5.053 4.340 -0.001 0.000 0.275 291 R C -2.069 174.417 176.300 0.310 0.000 1.001 291 R CA -0.979 55.210 56.100 0.148 0.000 0.896 291 R CB 2.502 32.952 30.300 0.251 0.000 1.218 291 R HN 0.767 nan 8.270 nan 0.000 0.462 292 V N 4.841 124.871 119.914 0.194 0.000 2.446 292 V HA 0.122 4.242 4.120 -0.001 0.000 0.276 292 V C 0.281 176.412 176.094 0.062 0.000 1.030 292 V CA 0.274 62.688 62.300 0.190 0.000 1.033 292 V CB 0.367 32.278 31.823 0.148 0.000 0.993 292 V HN 0.640 nan 8.190 nan 0.000 0.477 293 H N 4.803 123.862 119.070 -0.018 0.000 2.488 293 H HA 0.251 4.806 4.556 -0.001 0.000 0.347 293 H C 0.072 175.241 175.328 -0.264 0.000 1.174 293 H CA -0.317 55.540 56.048 -0.320 0.000 1.307 293 H CB 0.945 30.337 29.762 -0.616 0.000 1.517 293 H HN 0.699 nan 8.280 nan 0.000 0.554 294 Y N -2.542 117.818 120.300 0.100 0.000 4.079 294 Y HA -0.246 4.303 4.550 -0.001 0.000 0.223 294 Y C 0.906 176.794 175.900 -0.021 0.000 1.155 294 Y CA -0.050 58.061 58.100 0.018 0.000 1.805 294 Y CB -2.527 35.966 38.460 0.056 0.000 1.571 294 Y HN 0.708 nan 8.280 nan 0.000 0.654 295 A N 0.440 123.277 122.820 0.027 0.000 2.587 295 A HA 0.466 4.786 4.320 -0.001 0.000 0.235 295 A C 1.151 178.687 177.584 -0.081 0.000 1.044 295 A CA 1.009 53.048 52.037 0.003 0.000 0.754 295 A CB -0.077 18.905 19.000 -0.030 0.000 0.968 295 A HN 1.076 nan 8.150 nan 0.000 0.509 296 G N 0.082 108.840 108.800 -0.071 0.000 2.975 296 G HA2 0.608 4.568 3.960 -0.001 0.000 0.291 296 G HA3 0.608 4.568 3.960 -0.001 0.000 0.291 296 G C -1.057 173.771 174.900 -0.121 0.000 1.334 296 G CA -0.802 44.160 45.100 -0.230 0.000 0.843 296 G HN 0.418 nan 8.290 nan 0.000 0.548 297 F N 0.146 120.094 119.950 -0.002 0.000 2.396 297 F HA 0.588 5.114 4.527 -0.001 0.000 0.343 297 F C -0.045 175.723 175.800 -0.053 0.000 1.104 297 F CA -0.758 57.260 58.000 0.029 0.000 1.161 297 F CB 0.992 39.988 39.000 -0.006 0.000 1.146 297 F HN 0.076 nan 8.300 nan 0.000 0.522 298 F N 2.021 122.002 119.950 0.052 0.000 2.436 298 F HA 0.297 4.824 4.527 -0.001 0.000 0.340 298 F C 0.454 176.264 175.800 0.016 0.000 1.113 298 F CA -0.840 57.106 58.000 -0.088 0.000 1.022 298 F CB 0.949 39.778 39.000 -0.286 0.000 1.128 298 F HN 0.354 nan 8.300 nan 0.000 0.466 299 D N 4.222 124.736 120.400 0.190 0.000 2.283 299 D HA 0.220 4.860 4.640 -0.001 0.000 0.248 299 D C -2.384 174.052 176.300 0.228 0.000 1.072 299 D CA -1.341 52.764 54.000 0.175 0.000 0.929 299 D CB 1.202 42.091 40.800 0.147 0.000 1.182 299 D HN 0.082 nan 8.370 nan 0.000 0.433 300 P HA 0.045 nan 4.420 nan 0.000 0.261 300 P C 0.800 178.225 177.300 0.209 0.000 1.173 300 P CA 0.651 63.859 63.100 0.179 0.000 0.760 300 P CB 0.406 32.181 31.700 0.126 0.000 0.783 301 G N 2.311 111.260 108.800 0.249 0.000 2.175 301 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 301 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 301 G C 0.067 175.226 174.900 0.431 0.000 0.982 301 G CA -0.376 44.909 45.100 0.310 0.000 0.641 301 G HN 0.558 nan 8.290 nan 0.000 0.527 302 F N 1.923 122.041 119.950 0.280 0.000 2.607 302 F HA 0.397 4.923 4.527 -0.001 0.000 0.374 302 F C 1.509 177.497 175.800 0.313 0.000 1.104 302 F CA 1.502 59.672 58.000 0.282 0.000 1.296 302 F CB 0.612 39.794 39.000 0.303 0.000 1.085 302 F HN 1.182 nan 8.300 nan 0.000 0.584 303 G N 3.999 112.439 108.800 -0.599 0.000 2.283 303 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.280 303 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.280 303 G C -0.095 174.694 174.900 -0.185 0.000 1.029 303 G CA 0.450 45.280 45.100 -0.449 0.000 0.840 303 G HN 1.396 nan 8.290 nan 0.000 0.505 304 H N -1.296 117.801 119.070 0.045 0.000 3.115 304 H HA 0.453 5.009 4.556 -0.001 0.000 0.324 304 H C 0.940 176.171 175.328 -0.162 0.000 1.007 304 H CA -0.377 55.670 56.048 -0.003 0.000 1.385 304 H CB 0.340 30.132 29.762 0.049 0.000 1.351 304 H HN 0.832 nan 8.280 nan 0.000 0.592 305 A N 2.765 125.459 122.820 -0.209 0.000 2.546 305 A HA 0.110 4.430 4.320 -0.001 0.000 0.243 305 A C 0.459 178.021 177.584 -0.037 0.000 1.063 305 A CA -0.060 51.874 52.037 -0.171 0.000 0.757 305 A CB -0.045 18.856 19.000 -0.165 0.000 0.991 305 A HN 0.852 nan 8.150 nan 0.000 0.503 309 G N -0.673 108.099 108.800 -0.046 0.000 2.619 309 G HA2 0.937 4.897 3.960 -0.001 0.000 0.296 309 G HA3 0.937 4.897 3.960 -0.001 0.000 0.296 309 G C -0.217 174.630 174.900 -0.089 0.000 1.334 309 G CA 0.224 45.292 45.100 -0.054 0.000 0.934 309 G HN 0.798 nan 8.290 nan 0.000 0.476 310 T N -0.864 113.637 114.554 -0.089 0.000 2.837 310 T HA 0.805 5.155 4.350 -0.001 0.000 0.285 310 T C 0.679 175.327 174.700 -0.088 0.000 0.984 310 T CA 0.448 62.466 62.100 -0.136 0.000 1.049 310 T CB 0.698 69.479 68.868 -0.145 0.000 0.947 310 T HN 2.295 nan 8.240 nan 0.000 0.472 311 G N 0.850 109.582 108.800 -0.114 0.000 2.712 311 G HA2 0.350 4.310 3.960 -0.001 0.000 0.686 311 G HA3 0.350 4.310 3.960 -0.001 0.000 0.686 311 G C -0.222 174.634 174.900 -0.073 0.000 1.181 311 G CA -0.056 45.038 45.100 -0.011 0.000 0.762 311 G HN 1.452 nan 8.290 nan 0.000 0.641 312 S N 0.413 116.070 115.700 -0.072 0.000 2.532 312 S HA 0.791 5.261 4.470 -0.001 0.000 0.301 312 S C 0.711 175.410 174.600 0.164 0.000 1.083 312 S CA -0.576 57.563 58.200 -0.102 0.000 1.025 312 S CB 1.085 63.989 63.200 -0.493 0.000 1.056 312 S HN 0.791 nan 8.310 nan 0.000 0.494 313 R N 1.566 122.138 120.500 0.119 0.000 2.594 313 R HA 0.494 4.833 4.340 -0.001 0.000 0.272 313 R C 0.056 176.543 176.300 0.311 0.000 1.074 313 R CA 0.078 56.283 56.100 0.176 0.000 1.105 313 R CB 0.434 30.775 30.300 0.069 0.000 1.008 313 R HN 0.661 nan 8.270 nan 0.000 0.472 314 A N 2.717 125.714 122.820 0.295 0.000 2.328 314 A HA 0.345 4.665 4.320 -0.001 0.000 0.284 314 A C -0.286 177.412 177.584 0.190 0.000 1.160 314 A CA -0.643 51.573 52.037 0.299 0.000 0.818 314 A CB 0.757 19.933 19.000 0.295 0.000 1.087 314 A HN 0.463 nan 8.150 nan 0.000 0.504 315 V N 3.988 123.998 119.914 0.160 0.000 2.461 315 V HA 0.340 4.460 4.120 -0.001 0.000 0.275 315 V C -0.035 176.143 176.094 0.140 0.000 1.047 315 V CA 0.052 62.424 62.300 0.120 0.000 0.955 315 V CB 0.590 32.460 31.823 0.079 0.000 0.988 315 V HN 0.702 nan 8.190 nan 0.000 0.471 316 L N 4.420 125.736 121.223 0.154 0.000 2.365 316 L HA 0.591 4.931 4.340 -0.001 0.000 0.273 316 L C -0.467 176.539 176.870 0.226 0.000 1.000 316 L CA -0.718 54.232 54.840 0.183 0.000 0.819 316 L CB 2.128 44.288 42.059 0.167 0.000 1.284 316 L HN 0.510 nan 8.230 nan 0.000 0.418 317 E N 2.324 122.700 120.200 0.293 0.000 2.115 317 E HA 0.444 4.794 4.350 -0.001 0.000 0.282 317 E C -0.997 175.816 176.600 0.354 0.000 0.987 317 E CA -0.246 56.389 56.400 0.391 0.000 0.797 317 E CB 1.685 31.752 29.700 0.611 0.000 1.086 317 E HN 0.172 nan 8.360 nan 0.000 0.397 318 V N 4.270 124.379 119.914 0.325 0.000 2.495 318 V HA 0.536 4.656 4.120 -0.001 0.000 0.298 318 V C -0.003 176.263 176.094 0.287 0.000 1.031 318 V CA -0.805 61.671 62.300 0.293 0.000 0.871 318 V CB 1.587 33.527 31.823 0.195 0.000 0.988 318 V HN 0.572 nan 8.190 nan 0.000 0.432 319 R N 2.060 122.679 120.500 0.197 0.000 2.686 319 R HA 0.616 4.955 4.340 -0.001 0.000 0.283 319 R C -0.405 175.805 176.300 -0.151 0.000 0.978 319 R CA -0.491 55.629 56.100 0.032 0.000 0.897 319 R CB 2.372 32.528 30.300 -0.241 0.000 1.192 319 R HN 0.857 nan 8.270 nan 0.000 0.457 320 S N 1.440 117.081 115.700 -0.098 0.000 2.610 320 S HA 0.369 4.839 4.470 -0.001 0.000 0.273 320 S C -0.343 174.089 174.600 -0.280 0.000 1.274 320 S CA -0.718 57.402 58.200 -0.133 0.000 1.023 320 S CB 1.022 64.267 63.200 0.076 0.000 0.962 320 S HN 0.509 nan 8.310 nan 0.000 0.523 321 H N 1.220 120.364 119.070 0.124 0.000 2.481 321 H HA 0.426 4.982 4.556 -0.001 0.000 0.333 321 H C 0.755 176.123 175.328 0.067 0.000 1.066 321 H CA -0.080 56.019 56.048 0.085 0.000 1.209 321 H CB 1.166 30.965 29.762 0.061 0.000 1.445 321 H HN 1.024 nan 8.280 nan 0.000 0.488 322 E N 0.299 120.610 120.200 0.185 0.000 4.609 322 E HA -0.233 4.116 4.350 -0.001 0.000 0.178 322 E C -0.298 176.364 176.600 0.102 0.000 1.274 322 E CA 1.622 58.092 56.400 0.117 0.000 2.344 322 E CB -0.758 28.999 29.700 0.094 0.000 1.833 322 E HN 0.251 nan 8.360 nan 0.000 0.404 323 V N 2.096 122.079 119.914 0.114 0.000 2.715 323 V HA 0.363 4.483 4.120 -0.001 0.000 0.310 323 V C -2.289 173.891 176.094 0.144 0.000 1.054 323 V CA -1.643 60.726 62.300 0.115 0.000 0.928 323 V CB 1.840 33.731 31.823 0.114 0.000 1.007 323 V HN 0.067 nan 8.190 nan 0.000 0.437 324 P HA 0.115 nan 4.420 nan 0.000 0.265 324 P C -1.174 176.245 177.300 0.199 0.000 1.193 324 P CA 0.257 63.440 63.100 0.138 0.000 0.765 324 P CB 0.218 31.971 31.700 0.088 0.000 0.823 325 F N 3.477 123.428 119.950 0.001 0.000 2.547 325 F HA 0.457 4.983 4.527 -0.001 0.000 0.316 325 F C -0.370 175.385 175.800 -0.075 0.000 1.121 325 F CA -1.337 56.656 58.000 -0.011 0.000 0.911 325 F CB 1.137 40.154 39.000 0.029 0.000 1.179 325 F HN 0.102 nan 8.300 nan 0.000 0.443 326 I N 7.169 127.357 120.570 -0.638 0.000 2.347 326 I HA 0.154 4.324 4.170 -0.001 0.000 0.294 326 I C -0.630 175.023 176.117 -0.774 0.000 1.090 326 I CA -0.371 60.604 61.300 -0.540 0.000 1.314 326 I CB 0.607 38.369 38.000 -0.396 0.000 1.423 326 I HN 0.379 nan 8.210 nan 0.000 0.503 327 L N 8.032 128.994 121.223 -0.435 0.000 2.305 327 L HA 0.392 4.731 4.340 -0.001 0.000 0.281 327 L C -0.212 176.518 176.870 -0.233 0.000 1.085 327 L CA 0.326 54.974 54.840 -0.320 0.000 0.813 327 L CB 0.630 42.510 42.059 -0.299 0.000 1.157 327 L HN 0.517 nan 8.230 nan 0.000 0.436 328 E N 2.415 122.515 120.200 -0.166 0.000 2.212 328 E HA 0.226 4.576 4.350 -0.001 0.000 0.268 328 E C -1.184 175.398 176.600 -0.031 0.000 0.902 328 E CA -0.985 55.364 56.400 -0.086 0.000 0.779 328 E CB 1.292 30.948 29.700 -0.073 0.000 1.172 328 E HN 0.649 nan 8.360 nan 0.000 0.409 329 H N 0.664 119.683 119.070 -0.085 0.000 3.115 329 H HA 0.043 4.598 4.556 -0.001 0.000 0.324 329 H C 1.311 176.612 175.328 -0.044 0.000 1.007 329 H CA 2.261 58.269 56.048 -0.066 0.000 1.385 329 H CB 0.346 30.064 29.762 -0.072 0.000 1.351 329 H HN 0.736 nan 8.280 nan 0.000 0.592 330 G N 3.029 111.505 108.800 -0.540 0.000 2.212 330 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.266 330 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.266 330 G C 0.414 175.229 174.900 -0.142 0.000 0.978 330 G CA 0.528 45.449 45.100 -0.299 0.000 0.632 330 G HN 0.905 nan 8.290 nan 0.000 0.537 331 Q N 1.043 120.787 119.800 -0.093 0.000 2.274 331 Q HA 0.467 4.807 4.340 -0.001 0.000 0.280 331 Q C 0.701 176.682 176.000 -0.032 0.000 1.047 331 Q CA -0.033 55.764 55.803 -0.011 0.000 0.907 331 Q CB 0.090 28.848 28.738 0.033 0.000 1.171 331 Q HN 0.485 nan 8.270 nan 0.000 0.381 332 I N 5.077 125.597 120.570 -0.084 0.000 2.598 332 I HA -0.039 4.130 4.170 -0.001 0.000 0.284 332 I C 0.980 177.051 176.117 -0.077 0.000 1.140 332 I CA 0.057 61.201 61.300 -0.261 0.000 1.420 332 I CB 0.563 38.125 38.000 -0.731 0.000 1.387 332 I HN 0.759 nan 8.210 nan 0.000 0.553 333 V N 2.452 122.364 119.914 -0.004 0.000 3.497 333 V HA 0.634 4.753 4.120 -0.001 0.000 0.272 333 V C 0.523 176.717 176.094 0.167 0.000 1.474 333 V CA 0.547 62.996 62.300 0.247 0.000 1.025 333 V CB 0.246 32.248 31.823 0.298 0.000 0.820 333 V HN 0.810 nan 8.190 nan 0.000 0.437 334 G N 0.290 109.117 108.800 0.045 0.000 2.606 334 G HA2 0.632 4.592 3.960 -0.001 0.000 0.300 334 G HA3 0.632 4.592 3.960 -0.001 0.000 0.300 334 G C -1.723 173.172 174.900 -0.009 0.000 1.360 334 G CA -0.806 44.328 45.100 0.057 0.000 0.783 334 G HN 0.385 nan 8.290 nan 0.000 0.484 335 R N 0.152 120.654 120.500 0.004 0.000 2.502 335 R HA 0.481 4.820 4.340 -0.001 0.000 0.298 335 R C -1.704 174.547 176.300 -0.083 0.000 1.018 335 R CA -0.745 55.343 56.100 -0.020 0.000 0.899 335 R CB 1.531 31.864 30.300 0.055 0.000 1.181 335 R HN 0.430 nan 8.270 nan 0.000 0.444 336 L N 5.577 126.710 121.223 -0.149 0.000 2.283 336 L HA 0.295 4.634 4.340 -0.001 0.000 0.287 336 L C -0.997 175.727 176.870 -0.242 0.000 1.073 336 L CA -0.072 54.584 54.840 -0.305 0.000 0.822 336 L CB 1.399 43.180 42.059 -0.463 0.000 1.186 336 L HN 0.390 nan 8.230 nan 0.000 0.436 337 V N 6.429 126.201 119.914 -0.236 0.000 2.407 337 V HA 0.313 4.432 4.120 -0.001 0.000 0.278 337 V C -0.387 175.585 176.094 -0.203 0.000 1.037 337 V CA -0.519 61.713 62.300 -0.114 0.000 0.900 337 V CB 0.971 32.767 31.823 -0.045 0.000 0.983 337 V HN 0.509 nan 8.190 nan 0.000 0.459 338 Y N 2.876 123.137 120.300 -0.066 0.000 2.352 338 Y HA 0.603 5.153 4.550 -0.001 0.000 0.326 338 Y C 0.403 176.296 175.900 -0.012 0.000 1.166 338 Y CA -0.316 57.758 58.100 -0.042 0.000 1.182 338 Y CB 1.492 39.894 38.460 -0.097 0.000 1.216 338 Y HN 0.610 nan 8.280 nan 0.000 0.474 339 E N 1.167 121.470 120.200 0.173 0.000 2.331 339 E HA 0.233 4.583 4.350 -0.001 0.000 0.275 339 E C -1.455 175.198 176.600 0.088 0.000 0.895 339 E CA -0.835 55.627 56.400 0.104 0.000 0.753 339 E CB 1.064 30.807 29.700 0.071 0.000 1.216 339 E HN 0.669 nan 8.360 nan 0.000 0.434 340 H N 3.342 122.446 119.070 0.056 0.000 2.848 340 H HA 0.085 4.641 4.556 -0.001 0.000 0.341 340 H C 0.369 175.620 175.328 -0.128 0.000 1.060 340 H CA 0.253 56.203 56.048 -0.163 0.000 1.444 340 H CB 0.558 30.233 29.762 -0.145 0.000 1.446 340 H HN 0.366 nan 8.280 nan 0.000 0.583 341 M N 3.445 122.994 119.600 -0.085 0.000 2.242 341 M HA -0.035 4.445 4.480 -0.001 0.000 0.344 341 M C 1.718 178.003 176.300 -0.024 0.000 1.140 341 M CA -0.060 55.216 55.300 -0.039 0.000 1.160 341 M CB 0.680 33.246 32.600 -0.056 0.000 1.491 341 M HN 0.584 nan 8.290 nan 0.000 0.459 342 L N 1.228 122.448 121.223 -0.006 0.000 2.056 342 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 342 L C 1.316 178.175 176.870 -0.020 0.000 1.078 342 L CA 1.423 56.257 54.840 -0.011 0.000 0.749 342 L CB -0.095 41.966 42.059 0.003 0.000 0.901 342 L HN 0.892 nan 8.230 nan 0.000 0.433 343 E N -0.366 119.825 120.200 -0.014 0.000 2.456 343 E HA 0.355 4.705 4.350 -0.001 0.000 0.276 343 E C -0.927 175.669 176.600 -0.007 0.000 0.981 343 E CA -0.806 55.587 56.400 -0.012 0.000 0.814 343 E CB 0.932 30.628 29.700 -0.006 0.000 1.382 343 E HN 0.009 nan 8.360 nan 0.000 0.459 344 K N 1.238 121.638 120.400 0.000 0.000 2.322 344 K HA 0.364 4.683 4.320 -0.001 0.000 0.283 344 K C -2.217 174.392 176.600 0.016 0.000 1.042 344 K CA -1.417 54.878 56.287 0.012 0.000 0.958 344 K CB 0.479 32.991 32.500 0.020 0.000 0.984 344 K HN 0.274 nan 8.250 nan 0.000 0.473 345 P HA -0.116 nan 4.420 nan 0.000 0.267 345 P C -0.350 176.961 177.300 0.018 0.000 1.195 345 P CA 0.408 63.522 63.100 0.023 0.000 0.773 345 P CB 0.458 32.178 31.700 0.034 0.000 0.837 346 E N 1.476 121.685 120.200 0.014 0.000 2.431 346 E HA 0.308 4.657 4.350 -0.001 0.000 0.200 346 E C 0.789 177.393 176.600 0.007 0.000 0.995 346 E CA 0.047 56.453 56.400 0.009 0.000 0.915 346 E CB -0.093 29.611 29.700 0.006 0.000 0.930 346 E HN 0.539 nan 8.360 nan 0.000 0.496 347 G N 1.159 109.964 108.800 0.008 0.000 2.710 347 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.668 347 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.668 347 G C 0.134 175.035 174.900 0.001 0.000 1.320 347 G CA -0.222 44.881 45.100 0.005 0.000 0.860 347 G HN 0.192 nan 8.290 nan 0.000 0.538 348 L N -0.233 120.988 121.223 -0.002 0.000 1.989 348 L HA 0.091 4.431 4.340 -0.001 0.000 0.211 348 L C 3.031 179.896 176.870 -0.008 0.000 1.071 348 L CA 3.069 57.907 54.840 -0.005 0.000 0.749 348 L CB -0.365 41.690 42.059 -0.006 0.000 0.890 348 L HN 1.450 nan 8.230 nan 0.000 0.431 349 Y N -1.203 119.093 120.300 -0.007 0.000 2.571 349 Y HA 0.437 4.987 4.550 -0.001 0.000 0.275 349 Y C 1.589 177.486 175.900 -0.004 0.000 1.179 349 Y CA 0.295 58.391 58.100 -0.007 0.000 1.242 349 Y CB -0.399 38.057 38.460 -0.007 0.000 1.126 349 Y HN 0.441 nan 8.280 nan 0.000 0.524 350 G N -1.128 107.671 108.800 -0.003 0.000 2.175 350 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.265 350 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.265 350 G C 0.792 175.692 174.900 -0.000 0.000 0.979 350 G CA 0.979 46.078 45.100 -0.000 0.000 0.663 350 G HN 1.784 nan 8.290 nan 0.000 0.533 351 T N -0.685 113.868 114.554 -0.002 0.000 3.258 351 T HA 0.729 5.078 4.350 -0.001 0.000 0.263 351 T C 1.565 176.263 174.700 -0.003 0.000 0.983 351 T CA 1.245 63.343 62.100 -0.002 0.000 0.907 351 T CB -0.068 68.798 68.868 -0.004 0.000 1.096 351 T HN 2.306 nan 8.240 nan 0.000 0.556 352 G N -0.140 108.659 108.800 -0.002 0.000 2.640 352 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.686 352 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.686 352 G C 0.299 175.195 174.900 -0.007 0.000 1.229 352 G CA -0.358 44.740 45.100 -0.003 0.000 0.796 352 G HN 0.309 nan 8.290 nan 0.000 0.654 353 L N 0.893 122.114 121.223 -0.004 0.000 2.156 353 L HA 0.159 4.498 4.340 -0.001 0.000 0.208 353 L C 2.132 178.979 176.870 -0.039 0.000 1.095 353 L CA 1.803 56.639 54.840 -0.008 0.000 0.770 353 L CB -0.504 41.562 42.059 0.011 0.000 0.914 353 L HN 0.880 nan 8.230 nan 0.000 0.439 354 G N 0.000 108.769 108.800 -0.052 0.000 5.446 354 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 354 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 354 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 354 G HN 0.000 nan 8.290 nan 0.000 0.925