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 2c39_1_R DATA FIRST_RESID 1 DATA SEQUENCE MREMLQVERP KLILDDGKRT DGRKPDELRS IKIELGVLKN ADGSAIFEMG DATA SEQUENCE NTKAIAAVYG PKEMHPRHLS LPDRAVLRVR YHMTPFSTDE RKNPAPSRRE DATA SEQUENCE IELSKVIREA LESAVLVELF PRTAIDVFTE ILQADAGSRL VSLMAASLAL DATA SEQUENCE ADAGIPMRDL IAGVAVGKAD GVIILDLNET EDMWGEADMP IAMMPSLNQV DATA SEQUENCE TLFQLNGSMT PDEFRQAFDL AVKGINIIYN LEREALKSKY VEFKEEGV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 R N 1.536 122.035 120.500 -0.002 0.000 2.083 2 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 2 R C 1.373 177.672 176.300 -0.002 0.000 1.137 2 R CA 3.422 59.521 56.100 -0.002 0.000 0.951 2 R CB -0.341 29.959 30.300 -0.001 0.000 0.851 2 R HN 0.605 nan 8.270 nan 0.000 0.434 3 E N 0.494 120.692 120.200 -0.003 0.000 2.586 3 E HA 0.251 4.601 4.350 -0.000 0.000 0.225 3 E C 0.562 177.158 176.600 -0.005 0.000 1.064 3 E CA 0.148 56.546 56.400 -0.005 0.000 1.695 3 E CB 0.014 29.711 29.700 -0.006 0.000 2.917 3 E HN 0.272 nan 8.360 nan 0.000 1.096 4 M N 2.002 121.599 119.600 -0.006 0.000 2.264 4 M HA 0.627 5.107 4.480 -0.000 0.000 0.340 4 M C -0.133 176.162 176.300 -0.008 0.000 1.420 4 M CA -0.026 55.271 55.300 -0.006 0.000 1.254 4 M CB 0.760 33.357 32.600 -0.005 0.000 1.575 4 M HN 0.635 nan 8.290 nan 0.000 0.452 5 L N 2.599 123.816 121.223 -0.009 0.000 2.415 5 L HA 0.695 5.034 4.340 -0.000 0.000 0.256 5 L C -0.474 176.387 176.870 -0.015 0.000 1.010 5 L CA -1.130 53.703 54.840 -0.013 0.000 0.826 5 L CB 1.817 43.869 42.059 -0.013 0.000 1.405 5 L HN 0.724 nan 8.230 nan 0.000 0.410 6 Q N 1.832 121.619 119.800 -0.021 0.000 2.162 6 Q HA 0.840 5.179 4.340 -0.000 0.000 0.197 6 Q C 0.458 176.438 176.000 -0.033 0.000 1.013 6 Q CA 0.069 55.857 55.803 -0.026 0.000 1.040 6 Q CB 1.611 30.330 28.738 -0.031 0.000 1.114 6 Q HN 2.160 nan 8.270 nan 0.000 0.547 7 V N 0.350 120.242 119.914 -0.038 0.000 2.788 7 V HA 0.142 4.262 4.120 -0.000 0.000 0.307 7 V C 1.366 177.411 176.094 -0.081 0.000 1.069 7 V CA 1.341 63.612 62.300 -0.048 0.000 1.173 7 V CB -0.418 31.377 31.823 -0.047 0.000 0.925 7 V HN 1.013 nan 8.190 nan 0.000 0.492 8 E N 4.287 124.432 120.200 -0.091 0.000 2.086 8 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 8 E C 1.390 177.827 176.600 -0.272 0.000 0.975 8 E CA 0.753 57.073 56.400 -0.133 0.000 0.813 8 E CB -0.267 29.383 29.700 -0.084 0.000 0.768 8 E HN 1.017 nan 8.360 nan 0.000 0.457 9 R N 1.997 122.290 120.500 -0.345 0.000 2.491 9 R HA 0.344 4.684 4.340 -0.000 0.000 0.283 9 R C -2.129 173.873 176.300 -0.497 0.000 1.072 9 R CA -1.148 54.537 56.100 -0.692 0.000 1.048 9 R CB -0.175 29.805 30.300 -0.533 0.000 0.983 9 R HN 0.113 nan 8.270 nan 0.000 0.450 10 P HA 0.021 nan 4.420 nan 0.000 0.269 10 P C -0.902 176.279 177.300 -0.199 0.000 1.215 10 P CA -0.232 62.659 63.100 -0.349 0.000 0.780 10 P CB 0.542 32.021 31.700 -0.367 0.000 0.898 11 K N 2.035 122.365 120.400 -0.116 0.000 2.368 11 K HA 0.155 4.475 4.320 -0.000 0.000 0.282 11 K C 1.093 177.675 176.600 -0.029 0.000 1.035 11 K CA -0.061 56.191 56.287 -0.058 0.000 0.973 11 K CB 0.521 32.996 32.500 -0.042 0.000 0.957 11 K HN 0.477 nan 8.250 nan 0.000 0.474 12 L N 2.145 123.368 121.223 0.001 0.000 2.470 12 L HA 0.163 4.502 4.340 -0.000 0.000 0.219 12 L C 0.545 177.430 176.870 0.025 0.000 1.071 12 L CA 0.228 55.086 54.840 0.029 0.000 0.850 12 L CB 0.286 42.380 42.059 0.059 0.000 1.040 12 L HN 0.424 nan 8.230 nan 0.000 0.475 13 I N 1.134 121.714 120.570 0.017 0.000 2.336 13 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 13 I C 0.146 176.267 176.117 0.006 0.000 0.991 13 I CA -0.041 61.267 61.300 0.015 0.000 1.227 13 I CB 1.254 39.264 38.000 0.016 0.000 1.366 13 I HN 0.042 nan 8.210 nan 0.000 0.466 14 L N 3.199 124.426 121.223 0.006 0.000 2.818 14 L HA 0.514 4.854 4.340 -0.000 0.000 0.230 14 L C 0.169 177.040 176.870 0.002 0.000 2.013 14 L CA -0.949 53.892 54.840 0.001 0.000 2.420 14 L CB 0.196 42.255 42.059 0.001 0.000 2.612 14 L HN 0.341 nan 8.230 nan 0.000 0.595 15 D N -0.099 120.301 120.400 0.000 0.000 2.400 15 D HA 0.075 4.715 4.640 -0.000 0.000 0.238 15 D C -0.061 176.240 176.300 0.002 0.000 1.157 15 D CA 0.495 54.495 54.000 0.000 0.000 0.889 15 D CB 0.419 41.218 40.800 -0.001 0.000 1.199 15 D HN 0.441 nan 8.370 nan 0.000 0.436 16 D N 0.927 121.328 120.400 0.002 0.000 3.393 16 D HA -0.194 4.446 4.640 -0.000 0.000 0.178 16 D C 1.122 177.425 176.300 0.005 0.000 1.201 16 D CA 1.723 55.724 54.000 0.003 0.000 1.086 16 D CB -1.020 39.782 40.800 0.003 0.000 0.568 16 D HN 0.538 nan 8.370 nan 0.000 0.637 17 G N 0.075 108.879 108.800 0.007 0.000 2.985 17 G HA2 0.120 4.080 3.960 -0.000 0.000 0.209 17 G HA3 0.120 4.080 3.960 -0.000 0.000 0.209 17 G C 0.564 175.471 174.900 0.011 0.000 1.165 17 G CA 0.527 45.632 45.100 0.009 0.000 0.776 17 G HN 0.240 nan 8.290 nan 0.000 0.541 18 K N -0.025 120.381 120.400 0.010 0.000 2.098 18 K HA 0.560 4.880 4.320 -0.000 0.000 0.244 18 K C 0.623 177.231 176.600 0.015 0.000 1.014 18 K CA -0.480 55.814 56.287 0.012 0.000 0.917 18 K CB 1.008 33.514 32.500 0.009 0.000 1.072 18 K HN 0.006 nan 8.250 nan 0.000 0.477 19 R N -0.636 119.875 120.500 0.018 0.000 2.730 19 R HA 0.178 4.518 4.340 -0.000 0.000 0.228 19 R C 1.388 177.702 176.300 0.022 0.000 1.312 19 R CA -0.309 55.805 56.100 0.023 0.000 1.093 19 R CB 0.464 30.782 30.300 0.030 0.000 1.583 19 R HN 0.761 nan 8.270 nan 0.000 0.535 20 T N -1.122 113.449 114.554 0.029 0.000 2.881 20 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 20 T C 0.954 175.670 174.700 0.027 0.000 1.068 20 T CA 1.452 63.569 62.100 0.029 0.000 1.131 20 T CB -0.277 68.617 68.868 0.043 0.000 0.871 20 T HN 0.677 nan 8.240 nan 0.000 0.479 21 D N 0.688 121.105 120.400 0.028 0.000 2.388 21 D HA 0.278 4.918 4.640 -0.000 0.000 0.221 21 D C 1.411 177.721 176.300 0.016 0.000 1.133 21 D CA 0.141 54.156 54.000 0.024 0.000 0.831 21 D CB -0.589 40.229 40.800 0.029 0.000 0.962 21 D HN 0.515 nan 8.370 nan 0.000 0.502 22 G N 0.777 109.586 108.800 0.014 0.000 2.143 22 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 22 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 22 G C 0.160 175.065 174.900 0.008 0.000 0.991 22 G CA -0.174 44.931 45.100 0.009 0.000 0.689 22 G HN 0.440 nan 8.290 nan 0.000 0.522 23 R N 0.228 120.737 120.500 0.014 0.000 2.486 23 R HA 0.476 4.816 4.340 -0.000 0.000 0.286 23 R C 0.684 176.995 176.300 0.018 0.000 0.999 23 R CA -0.649 55.460 56.100 0.016 0.000 0.993 23 R CB 0.973 31.286 30.300 0.023 0.000 1.084 23 R HN 0.193 nan 8.270 nan 0.000 0.487 24 K N 2.295 122.706 120.400 0.017 0.000 2.180 24 K HA 0.057 4.376 4.320 -0.000 0.000 0.251 24 K C -1.637 174.978 176.600 0.025 0.000 1.014 24 K CA -1.399 54.899 56.287 0.019 0.000 0.913 24 K CB 0.452 32.962 32.500 0.017 0.000 1.008 24 K HN 0.262 nan 8.250 nan 0.000 0.490 25 P HA -0.151 nan 4.420 nan 0.000 0.225 25 P C -0.195 177.124 177.300 0.032 0.000 1.148 25 P CA 1.275 64.392 63.100 0.029 0.000 0.779 25 P CB 0.133 31.848 31.700 0.026 0.000 0.780 26 D N -1.353 119.066 120.400 0.032 0.000 2.772 26 D HA 0.099 4.739 4.640 -0.000 0.000 0.272 26 D C -0.230 176.097 176.300 0.046 0.000 1.314 26 D CA -0.085 53.937 54.000 0.036 0.000 0.835 26 D CB 0.107 40.925 40.800 0.030 0.000 1.080 26 D HN 0.157 nan 8.370 nan 0.000 0.482 27 E N 0.570 120.799 120.200 0.049 0.000 2.222 27 E HA 0.431 4.781 4.350 -0.000 0.000 0.267 27 E C -0.158 176.488 176.600 0.078 0.000 0.884 27 E CA -0.836 55.601 56.400 0.061 0.000 0.764 27 E CB 2.710 32.434 29.700 0.040 0.000 1.169 27 E HN 0.101 nan 8.360 nan 0.000 0.413 28 L N 2.242 123.536 121.223 0.119 0.000 2.466 28 L HA 0.356 4.696 4.340 -0.000 0.000 0.257 28 L C 0.967 177.909 176.870 0.121 0.000 1.189 28 L CA -0.362 54.564 54.840 0.143 0.000 0.813 28 L CB 0.378 42.575 42.059 0.230 0.000 1.118 28 L HN 0.363 nan 8.230 nan 0.000 0.471 29 R N -0.027 120.544 120.500 0.119 0.000 2.652 29 R HA 0.194 4.534 4.340 -0.000 0.000 0.271 29 R C 0.045 176.411 176.300 0.110 0.000 1.129 29 R CA -0.475 55.680 56.100 0.091 0.000 1.200 29 R CB 0.606 30.960 30.300 0.089 0.000 1.146 29 R HN 0.760 nan 8.270 nan 0.000 0.581 30 S N 0.500 116.231 115.700 0.052 0.000 2.562 30 S HA 0.214 4.684 4.470 -0.000 0.000 0.281 30 S C 0.200 174.861 174.600 0.103 0.000 1.333 30 S CA -0.430 57.791 58.200 0.035 0.000 1.052 30 S CB 0.269 63.454 63.200 -0.025 0.000 0.884 30 S HN 0.350 nan 8.310 nan 0.000 0.506 31 I N 1.973 122.638 120.570 0.159 0.000 2.441 31 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 31 I C -0.024 176.038 176.117 -0.093 0.000 0.994 31 I CA -0.490 60.838 61.300 0.046 0.000 1.144 31 I CB 1.928 39.974 38.000 0.077 0.000 1.314 31 I HN 0.699 nan 8.210 nan 0.000 0.445 32 K N 7.286 127.545 120.400 -0.234 0.000 2.471 32 K HA 0.699 5.019 4.320 -0.000 0.000 0.252 32 K C -1.752 174.599 176.600 -0.415 0.000 0.938 32 K CA -0.448 55.673 56.287 -0.277 0.000 0.796 32 K CB 1.592 34.009 32.500 -0.139 0.000 1.161 32 K HN 0.538 nan 8.250 nan 0.000 0.425 33 I N 3.817 124.139 120.570 -0.413 0.000 2.533 33 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 33 I C -0.874 175.167 176.117 -0.127 0.000 1.056 33 I CA -0.643 60.457 61.300 -0.334 0.000 1.057 33 I CB 2.158 39.938 38.000 -0.366 0.000 1.240 33 I HN 0.669 nan 8.210 nan 0.000 0.423 34 E N 6.249 126.463 120.200 0.023 0.000 2.314 34 E HA 0.729 5.079 4.350 -0.000 0.000 0.272 34 E C -1.878 174.777 176.600 0.091 0.000 0.884 34 E CA -0.945 55.538 56.400 0.140 0.000 0.753 34 E CB 2.674 32.557 29.700 0.305 0.000 1.213 34 E HN 0.275 nan 8.360 nan 0.000 0.432 35 L N 1.371 122.644 121.223 0.082 0.000 2.330 35 L HA 0.607 4.947 4.340 -0.000 0.000 0.271 35 L C 0.914 177.807 176.870 0.038 0.000 1.013 35 L CA 0.494 55.366 54.840 0.053 0.000 0.816 35 L CB 1.838 43.922 42.059 0.042 0.000 1.287 35 L HN 0.955 nan 8.230 nan 0.000 0.435 36 G N 1.753 110.566 108.800 0.022 0.000 2.295 36 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.287 36 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.287 36 G C 0.590 175.496 174.900 0.010 0.000 1.055 36 G CA 0.507 45.612 45.100 0.009 0.000 0.922 36 G HN 0.562 nan 8.290 nan 0.000 0.503 37 V N -0.497 119.427 119.914 0.016 0.000 3.052 37 V HA 0.330 4.450 4.120 -0.000 0.000 0.254 37 V C 1.419 177.521 176.094 0.013 0.000 1.100 37 V CA 1.145 63.456 62.300 0.017 0.000 1.112 37 V CB -0.008 31.834 31.823 0.031 0.000 0.738 37 V HN 0.433 nan 8.190 nan 0.000 0.469 38 L N 0.814 122.043 121.223 0.009 0.000 2.264 38 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 38 L C 1.138 178.013 176.870 0.009 0.000 1.044 38 L CA -0.494 54.353 54.840 0.012 0.000 0.807 38 L CB 1.308 43.373 42.059 0.010 0.000 1.192 38 L HN -0.001 nan 8.230 nan 0.000 0.425 39 K N 1.699 122.109 120.400 0.018 0.000 2.002 39 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 39 K C 1.417 178.036 176.600 0.033 0.000 1.048 39 K CA 1.517 57.816 56.287 0.019 0.000 0.930 39 K CB 0.042 32.553 32.500 0.018 0.000 0.714 39 K HN 0.480 nan 8.250 nan 0.000 0.438 40 N N 0.213 118.948 118.700 0.059 0.000 2.461 40 N HA 0.051 4.791 4.740 -0.000 0.000 0.188 40 N C -0.216 175.411 175.510 0.195 0.000 1.134 40 N CA 0.263 53.375 53.050 0.103 0.000 0.878 40 N CB 0.369 38.914 38.487 0.097 0.000 0.972 40 N HN 0.108 nan 8.380 nan 0.000 0.456 41 A N 0.418 123.288 122.820 0.084 0.000 2.264 41 A HA 0.303 4.623 4.320 -0.000 0.000 0.304 41 A C 0.480 178.002 177.584 -0.104 0.000 1.100 41 A CA -0.425 51.528 52.037 -0.141 0.000 0.839 41 A CB 0.740 19.515 19.000 -0.374 0.000 1.121 41 A HN -0.070 nan 8.150 nan 0.000 0.496 42 D N -0.110 120.192 120.400 -0.164 0.000 2.289 42 D HA 0.269 4.909 4.640 -0.000 0.000 0.207 42 D C 0.697 176.943 176.300 -0.090 0.000 0.966 42 D CA 1.691 55.645 54.000 -0.076 0.000 0.868 42 D CB 0.326 41.098 40.800 -0.046 0.000 0.943 42 D HN 0.716 nan 8.370 nan 0.000 0.514 43 G N -0.565 108.149 108.800 -0.144 0.000 2.766 43 G HA2 0.517 4.477 3.960 -0.000 0.000 0.297 43 G HA3 0.517 4.477 3.960 -0.000 0.000 0.297 43 G C -1.067 173.767 174.900 -0.110 0.000 1.431 43 G CA -0.530 44.513 45.100 -0.095 0.000 1.042 43 G HN 0.032 nan 8.290 nan 0.000 0.542 44 S N -0.567 115.100 115.700 -0.055 0.000 2.618 44 S HA 0.972 5.442 4.470 -0.000 0.000 0.277 44 S C -0.505 174.103 174.600 0.014 0.000 1.138 44 S CA -0.392 57.790 58.200 -0.031 0.000 0.844 44 S CB 2.155 65.337 63.200 -0.031 0.000 1.127 44 S HN 2.371 nan 8.310 nan 0.000 0.474 45 A N 0.832 123.677 122.820 0.041 0.000 2.594 45 A HA 0.732 5.052 4.320 -0.000 0.000 0.296 45 A C -1.549 176.095 177.584 0.099 0.000 1.061 45 A CA -0.765 51.317 52.037 0.075 0.000 0.689 45 A CB 0.854 19.912 19.000 0.096 0.000 1.280 45 A HN 0.844 nan 8.150 nan 0.000 0.406 46 I N 1.324 121.959 120.570 0.108 0.000 2.378 46 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 46 I C -1.009 175.202 176.117 0.156 0.000 0.992 46 I CA -0.344 61.032 61.300 0.126 0.000 1.154 46 I CB 1.630 39.688 38.000 0.098 0.000 1.315 46 I HN 0.650 nan 8.210 nan 0.000 0.448 47 F N 5.365 125.342 119.950 0.044 0.000 2.493 47 F HA 0.447 4.974 4.527 -0.000 0.000 0.329 47 F C -0.396 175.430 175.800 0.042 0.000 1.126 47 F CA -0.344 57.679 58.000 0.038 0.000 0.937 47 F CB 1.393 40.414 39.000 0.036 0.000 1.146 47 F HN 0.414 nan 8.300 nan 0.000 0.442 48 E N 7.069 127.325 120.200 0.093 0.000 2.185 48 E HA 0.312 4.662 4.350 -0.000 0.000 0.261 48 E C -0.857 175.849 176.600 0.176 0.000 0.879 48 E CA -0.656 55.839 56.400 0.157 0.000 0.756 48 E CB 2.026 31.762 29.700 0.060 0.000 1.152 48 E HN 0.540 nan 8.360 nan 0.000 0.416 49 M N 2.929 122.702 119.600 0.288 0.000 2.055 49 M HA 0.225 4.705 4.480 -0.000 0.000 0.347 49 M C 0.914 177.297 176.300 0.140 0.000 1.123 49 M CA 0.116 55.556 55.300 0.234 0.000 1.035 49 M CB 0.806 33.566 32.600 0.265 0.000 1.484 49 M HN 0.927 nan 8.290 nan 0.000 0.428 50 G N 3.971 112.833 108.800 0.103 0.000 2.686 50 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.329 50 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.329 50 G C 0.630 175.571 174.900 0.068 0.000 1.187 50 G CA 0.690 45.833 45.100 0.072 0.000 0.965 50 G HN 0.666 nan 8.290 nan 0.000 0.549 51 N N 1.473 120.213 118.700 0.067 0.000 2.236 51 N HA 0.236 4.976 4.740 -0.000 0.000 0.196 51 N C 0.084 175.637 175.510 0.073 0.000 1.114 51 N CA 0.867 53.955 53.050 0.063 0.000 0.859 51 N CB 0.551 39.069 38.487 0.052 0.000 0.982 51 N HN 0.476 nan 8.380 nan 0.000 0.493 52 T N 1.320 115.928 114.554 0.089 0.000 2.733 52 T HA 0.360 4.710 4.350 -0.000 0.000 0.294 52 T C -0.059 174.713 174.700 0.121 0.000 0.956 52 T CA -0.364 61.792 62.100 0.093 0.000 0.987 52 T CB 1.037 69.960 68.868 0.091 0.000 0.920 52 T HN -0.069 nan 8.240 nan 0.000 0.470 53 K N 2.254 122.716 120.400 0.103 0.000 2.579 53 K HA 0.683 5.003 4.320 -0.000 0.000 0.250 53 K C -0.951 175.710 176.600 0.100 0.000 0.952 53 K CA -0.738 55.619 56.287 0.117 0.000 0.857 53 K CB 2.195 34.754 32.500 0.099 0.000 1.123 53 K HN 0.601 nan 8.250 nan 0.000 0.433 54 A N 3.641 126.536 122.820 0.126 0.000 2.350 54 A HA 0.705 5.025 4.320 -0.000 0.000 0.324 54 A C -1.027 176.621 177.584 0.108 0.000 1.118 54 A CA -0.830 51.261 52.037 0.089 0.000 0.783 54 A CB 0.920 19.963 19.000 0.073 0.000 1.236 54 A HN 0.840 nan 8.150 nan 0.000 0.457 55 I N 1.340 121.958 120.570 0.080 0.000 2.474 55 I HA 0.719 4.889 4.170 -0.000 0.000 0.294 55 I C -0.099 176.066 176.117 0.080 0.000 1.005 55 I CA -0.549 60.802 61.300 0.085 0.000 1.113 55 I CB 1.650 39.697 38.000 0.079 0.000 1.289 55 I HN 0.753 nan 8.210 nan 0.000 0.436 56 A N 6.248 129.115 122.820 0.078 0.000 2.356 56 A HA 0.897 5.217 4.320 -0.000 0.000 0.310 56 A C -1.091 176.518 177.584 0.041 0.000 1.075 56 A CA -0.456 51.625 52.037 0.073 0.000 0.746 56 A CB 1.453 20.491 19.000 0.064 0.000 1.221 56 A HN 0.865 nan 8.150 nan 0.000 0.443 57 A N 1.586 124.436 122.820 0.050 0.000 2.350 57 A HA 0.770 5.090 4.320 -0.000 0.000 0.324 57 A C -0.915 176.589 177.584 -0.133 0.000 1.118 57 A CA -0.519 51.466 52.037 -0.085 0.000 0.783 57 A CB 1.389 20.335 19.000 -0.089 0.000 1.236 57 A HN 1.216 nan 8.150 nan 0.000 0.457 58 V N 2.118 121.838 119.914 -0.324 0.000 2.487 58 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 58 V C -1.503 174.315 176.094 -0.460 0.000 1.028 58 V CA -0.311 61.844 62.300 -0.242 0.000 0.860 58 V CB 1.277 33.024 31.823 -0.127 0.000 0.991 58 V HN 0.772 nan 8.190 nan 0.000 0.427 59 Y N 2.940 123.292 120.300 0.087 0.000 2.491 59 Y HA 0.606 5.156 4.550 -0.000 0.000 0.334 59 Y C 1.105 177.006 175.900 0.001 0.000 0.969 59 Y CA -0.414 57.721 58.100 0.058 0.000 1.241 59 Y CB 1.392 39.916 38.460 0.106 0.000 1.105 59 Y HN 0.758 nan 8.280 nan 0.000 0.503 60 G N 3.552 112.384 108.800 0.053 0.000 2.716 60 G HA2 0.201 4.161 3.960 -0.000 0.000 0.251 60 G HA3 0.201 4.161 3.960 -0.000 0.000 0.251 60 G C -2.584 172.260 174.900 -0.093 0.000 1.224 60 G CA -1.314 43.750 45.100 -0.059 0.000 0.891 60 G HN 0.329 nan 8.290 nan 0.000 0.561 61 P HA 0.096 nan 4.420 nan 0.000 0.259 61 P C -0.544 176.693 177.300 -0.105 0.000 1.163 61 P CA 0.843 63.781 63.100 -0.269 0.000 0.760 61 P CB 0.132 31.453 31.700 -0.631 0.000 0.762 62 K N 0.230 120.604 120.400 -0.043 0.000 2.542 62 K HA 0.689 5.008 4.320 -0.000 0.000 0.259 62 K C -0.433 176.175 176.600 0.013 0.000 0.932 62 K CA -1.055 55.231 56.287 -0.001 0.000 0.820 62 K CB 1.145 33.654 32.500 0.014 0.000 1.345 62 K HN 0.193 nan 8.250 nan 0.000 0.432 63 E N 3.335 123.548 120.200 0.022 0.000 2.437 63 E HA 0.052 4.402 4.350 -0.000 0.000 0.263 63 E C -0.513 176.097 176.600 0.017 0.000 1.030 63 E CA 0.043 56.458 56.400 0.025 0.000 0.934 63 E CB 0.462 30.177 29.700 0.026 0.000 0.943 63 E HN 0.602 nan 8.360 nan 0.000 0.444 64 M N 1.900 121.508 119.600 0.014 0.000 2.233 64 M HA 0.465 4.945 4.480 -0.000 0.000 0.355 64 M C 1.707 178.009 176.300 0.003 0.000 1.191 64 M CA 0.517 55.819 55.300 0.003 0.000 1.101 64 M CB 0.770 33.364 32.600 -0.010 0.000 1.592 64 M HN 1.054 nan 8.290 nan 0.000 0.461 65 H N 3.202 122.274 119.070 0.002 0.000 2.371 65 H HA -0.051 4.505 4.556 -0.000 0.000 0.292 65 H C -1.548 173.792 175.328 0.019 0.000 1.066 65 H CA 1.779 57.832 56.048 0.009 0.000 1.153 65 H CB -2.883 26.884 29.762 0.008 0.000 1.375 65 H HN 0.626 nan 8.280 nan 0.000 0.558 66 P HA 0.348 nan 4.420 nan 0.000 0.291 66 P C 0.273 177.580 177.300 0.012 0.000 1.378 66 P CA -0.359 62.776 63.100 0.058 0.000 0.853 66 P CB 1.115 32.870 31.700 0.091 0.000 1.002 67 R N 2.347 122.889 120.500 0.069 0.000 2.200 67 R HA -0.170 4.169 4.340 -0.000 0.000 0.234 67 R C 1.942 178.266 176.300 0.039 0.000 1.127 67 R CA 1.167 57.292 56.100 0.042 0.000 0.989 67 R CB -0.204 30.129 30.300 0.055 0.000 0.869 67 R HN 0.635 nan 8.270 nan 0.000 0.459 68 H N -0.705 118.371 119.070 0.010 0.000 2.521 68 H HA -0.064 4.492 4.556 -0.000 0.000 0.286 68 H C 1.455 176.789 175.328 0.009 0.000 1.034 68 H CA 0.797 56.850 56.048 0.009 0.000 1.278 68 H CB -0.150 29.616 29.762 0.007 0.000 1.386 68 H HN 0.273 nan 8.280 nan 0.000 0.567 69 L N 1.803 122.720 121.223 -0.510 0.000 2.567 69 L HA 0.069 4.409 4.340 -0.000 0.000 0.225 69 L C 1.028 177.809 176.870 -0.149 0.000 1.119 69 L CA 0.025 54.647 54.840 -0.364 0.000 0.871 69 L CB 0.111 41.924 42.059 -0.409 0.000 1.036 69 L HN 0.202 nan 8.230 nan 0.000 0.459 70 S N -0.019 115.624 115.700 -0.095 0.000 2.645 70 S HA 0.517 4.987 4.470 -0.000 0.000 0.266 70 S C -0.338 174.252 174.600 -0.016 0.000 1.258 70 S CA -0.625 57.552 58.200 -0.038 0.000 0.990 70 S CB 1.278 64.470 63.200 -0.014 0.000 0.967 70 S HN 0.074 nan 8.310 nan 0.000 0.556 71 L N 1.565 122.788 121.223 0.000 0.000 2.334 71 L HA 0.420 4.760 4.340 -0.000 0.000 0.276 71 L C -1.409 175.470 176.870 0.016 0.000 1.014 71 L CA -2.458 52.387 54.840 0.008 0.000 0.815 71 L CB 2.276 44.341 42.059 0.009 0.000 1.268 71 L HN 0.537 nan 8.230 nan 0.000 0.428 72 P HA -0.145 nan 4.420 nan 0.000 0.221 72 P C 0.252 177.560 177.300 0.013 0.000 1.150 72 P CA 1.308 64.417 63.100 0.015 0.000 0.800 72 P CB 0.275 31.982 31.700 0.012 0.000 0.787 73 D N -2.222 118.184 120.400 0.011 0.000 2.473 73 D HA 0.062 4.702 4.640 -0.000 0.000 0.230 73 D C 0.846 177.151 176.300 0.008 0.000 1.097 73 D CA 0.072 54.075 54.000 0.005 0.000 0.861 73 D CB 0.364 41.164 40.800 -0.000 0.000 1.114 73 D HN 0.120 nan 8.370 nan 0.000 0.500 74 R N 0.328 120.841 120.500 0.022 0.000 2.892 74 R HA 0.719 5.059 4.340 -0.000 0.000 0.265 74 R C -0.588 175.751 176.300 0.065 0.000 1.025 74 R CA -0.838 55.284 56.100 0.037 0.000 0.982 74 R CB 2.103 32.420 30.300 0.028 0.000 1.185 74 R HN 0.019 nan 8.270 nan 0.000 0.484 75 A N 1.169 124.052 122.820 0.105 0.000 2.322 75 A HA 0.401 4.721 4.320 -0.000 0.000 0.269 75 A C -0.256 177.362 177.584 0.056 0.000 1.094 75 A CA -0.440 51.662 52.037 0.109 0.000 0.807 75 A CB 0.775 19.879 19.000 0.173 0.000 1.047 75 A HN 0.370 nan 8.150 nan 0.000 0.487 76 V N 3.457 123.389 119.914 0.029 0.000 2.364 76 V HA 0.205 4.325 4.120 -0.000 0.000 0.272 76 V C 0.143 176.233 176.094 -0.007 0.000 1.036 76 V CA -0.180 62.122 62.300 0.005 0.000 0.880 76 V CB 0.839 32.655 31.823 -0.012 0.000 0.991 76 V HN 0.710 nan 8.190 nan 0.000 0.460 77 L N 6.090 127.306 121.223 -0.011 0.000 2.380 77 L HA 0.467 4.807 4.340 -0.000 0.000 0.273 77 L C 0.372 177.208 176.870 -0.057 0.000 1.138 77 L CA -0.142 54.679 54.840 -0.031 0.000 0.832 77 L CB 0.664 42.709 42.059 -0.023 0.000 1.124 77 L HN 0.562 nan 8.230 nan 0.000 0.454 78 R N 2.495 122.938 120.500 -0.096 0.000 2.388 78 R HA 0.543 4.883 4.340 -0.000 0.000 0.314 78 R C -1.323 174.838 176.300 -0.232 0.000 0.959 78 R CA -0.418 55.596 56.100 -0.143 0.000 0.851 78 R CB 1.933 32.142 30.300 -0.152 0.000 1.168 78 R HN 0.305 nan 8.270 nan 0.000 0.472 79 V N 3.332 123.142 119.914 -0.173 0.000 2.495 79 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 79 V C -0.226 175.793 176.094 -0.125 0.000 1.031 79 V CA -0.834 61.369 62.300 -0.161 0.000 0.871 79 V CB 1.928 33.709 31.823 -0.070 0.000 0.988 79 V HN 0.614 nan 8.190 nan 0.000 0.432 80 R N 3.272 123.701 120.500 -0.118 0.000 2.435 80 R HA 0.398 4.737 4.340 -0.000 0.000 0.308 80 R C -1.854 174.529 176.300 0.138 0.000 0.975 80 R CA -0.602 55.512 56.100 0.023 0.000 0.867 80 R CB 1.379 31.714 30.300 0.058 0.000 1.171 80 R HN 0.785 nan 8.270 nan 0.000 0.470 81 Y N 4.723 125.054 120.300 0.052 0.000 2.326 81 Y HA 0.341 4.891 4.550 -0.000 0.000 0.337 81 Y C -1.140 174.846 175.900 0.144 0.000 1.023 81 Y CA -0.159 57.983 58.100 0.071 0.000 1.143 81 Y CB 0.678 39.154 38.460 0.026 0.000 1.183 81 Y HN 0.568 nan 8.280 nan 0.000 0.485 82 H N 7.446 126.244 119.070 -0.454 0.000 2.974 82 H HA 0.404 4.960 4.556 -0.000 0.000 0.366 82 H C -1.553 173.510 175.328 -0.442 0.000 1.155 82 H CA -0.994 54.866 56.048 -0.313 0.000 1.186 82 H CB 1.616 31.312 29.762 -0.110 0.000 1.799 82 H HN 0.771 nan 8.280 nan 0.000 0.541 83 M N 3.762 122.789 119.600 -0.954 0.000 2.205 83 M HA 0.151 4.630 4.480 -0.000 0.000 0.344 83 M C 0.378 176.175 176.300 -0.838 0.000 1.085 83 M CA -0.920 53.954 55.300 -0.710 0.000 1.001 83 M CB 1.584 33.944 32.600 -0.400 0.000 1.626 83 M HN 0.652 nan 8.290 nan 0.000 0.442 84 T N 0.116 114.311 114.554 -0.598 0.000 2.926 84 T HA 0.180 4.530 4.350 -0.000 0.000 0.307 84 T C -2.055 172.253 174.700 -0.654 0.000 1.059 84 T CA -1.268 60.422 62.100 -0.683 0.000 1.122 84 T CB 0.372 68.637 68.868 -1.005 0.000 0.972 84 T HN 0.396 nan 8.240 nan 0.000 0.545 85 P HA -0.042 nan 4.420 nan 0.000 0.220 85 P C 0.608 177.805 177.300 -0.172 0.000 1.144 85 P CA 0.851 63.787 63.100 -0.273 0.000 0.800 85 P CB -0.227 31.397 31.700 -0.127 0.000 0.772 86 F N -2.404 117.533 119.950 -0.022 0.000 2.730 86 F HA 0.402 4.929 4.527 -0.000 0.000 0.295 86 F C 1.253 177.042 175.800 -0.018 0.000 1.143 86 F CA -0.547 57.445 58.000 -0.013 0.000 1.367 86 F CB -1.397 37.601 39.000 -0.004 0.000 0.970 86 F HN -0.171 nan 8.300 nan 0.000 0.514 87 S N -1.346 114.348 115.700 -0.009 0.000 2.503 87 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 87 S C 0.862 175.481 174.600 0.031 0.000 0.999 87 S CA 0.502 58.713 58.200 0.018 0.000 0.914 87 S CB -0.787 62.352 63.200 -0.101 0.000 0.782 87 S HN 0.457 nan 8.310 nan 0.000 0.520 88 T N -2.512 112.055 114.554 0.022 0.000 2.905 88 T HA 0.695 5.045 4.350 -0.000 0.000 0.283 88 T C 0.798 175.521 174.700 0.039 0.000 1.031 88 T CA -0.065 62.047 62.100 0.020 0.000 1.002 88 T CB 0.864 69.730 68.868 -0.004 0.000 1.200 88 T HN 0.076 nan 8.240 nan 0.000 0.560 89 D N -0.567 119.852 120.400 0.032 0.000 2.162 89 D HA 0.101 4.741 4.640 -0.000 0.000 0.203 89 D C 0.743 177.064 176.300 0.035 0.000 0.967 89 D CA 0.672 54.694 54.000 0.037 0.000 0.840 89 D CB -0.243 40.578 40.800 0.034 0.000 0.972 89 D HN 0.716 nan 8.370 nan 0.000 0.482 90 E N -0.454 119.762 120.200 0.026 0.000 2.187 90 E HA 0.320 4.670 4.350 -0.000 0.000 0.268 90 E C -0.531 176.079 176.600 0.016 0.000 0.896 90 E CA -0.798 55.616 56.400 0.023 0.000 0.766 90 E CB 2.168 31.878 29.700 0.017 0.000 1.142 90 E HN 0.222 nan 8.360 nan 0.000 0.408 91 R N 2.366 122.880 120.500 0.022 0.000 2.543 91 R HA -0.017 4.323 4.340 -0.000 0.000 0.348 91 R C -0.250 176.047 176.300 -0.004 0.000 0.981 91 R CA 0.263 56.373 56.100 0.017 0.000 1.019 91 R CB -0.280 30.039 30.300 0.031 0.000 0.944 91 R HN 0.405 nan 8.270 nan 0.000 0.425 92 K N 4.256 124.639 120.400 -0.028 0.000 2.368 92 K HA -0.017 4.303 4.320 -0.000 0.000 0.282 92 K C 0.177 176.754 176.600 -0.039 0.000 1.035 92 K CA -0.342 55.922 56.287 -0.039 0.000 0.973 92 K CB 0.228 32.689 32.500 -0.065 0.000 0.957 92 K HN 0.733 nan 8.250 nan 0.000 0.474 93 N N 3.595 122.286 118.700 -0.015 0.000 2.412 93 N HA -0.009 4.731 4.740 -0.000 0.000 0.258 93 N C -1.293 174.227 175.510 0.016 0.000 1.236 93 N CA -1.473 51.579 53.050 0.003 0.000 0.882 93 N CB 1.344 39.838 38.487 0.012 0.000 1.066 93 N HN 0.458 nan 8.380 nan 0.000 0.465 94 P HA -0.049 nan 4.420 nan 0.000 0.221 94 P C -0.080 177.314 177.300 0.157 0.000 1.150 94 P CA 0.539 63.714 63.100 0.125 0.000 0.800 94 P CB 0.016 31.767 31.700 0.086 0.000 0.787 95 A N 1.961 124.826 122.820 0.076 0.000 2.546 95 A HA 0.264 4.584 4.320 -0.000 0.000 0.243 95 A C -2.047 175.584 177.584 0.078 0.000 1.063 95 A CA -0.768 51.304 52.037 0.058 0.000 0.757 95 A CB -1.179 17.842 19.000 0.034 0.000 0.991 95 A HN 0.119 nan 8.150 nan 0.000 0.503 96 P HA 0.180 nan 4.420 nan 0.000 0.267 96 P C -0.124 177.217 177.300 0.070 0.000 1.205 96 P CA 0.046 63.208 63.100 0.103 0.000 0.765 96 P CB 0.806 32.557 31.700 0.086 0.000 0.828 97 S N 2.747 118.490 115.700 0.073 0.000 2.616 97 S HA 0.334 4.804 4.470 -0.000 0.000 0.277 97 S C 1.213 175.836 174.600 0.038 0.000 1.234 97 S CA -0.833 57.393 58.200 0.045 0.000 1.028 97 S CB 1.421 64.643 63.200 0.037 0.000 0.988 97 S HN 0.295 nan 8.310 nan 0.000 0.522 98 R N 0.778 121.289 120.500 0.019 0.000 2.117 98 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 98 R C 2.447 178.746 176.300 -0.000 0.000 1.143 98 R CA 1.642 57.746 56.100 0.008 0.000 0.968 98 R CB -0.438 29.861 30.300 -0.001 0.000 0.863 98 R HN 0.719 nan 8.270 nan 0.000 0.444 99 R N 1.673 122.172 120.500 -0.002 0.000 2.092 99 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 99 R C 1.538 177.823 176.300 -0.025 0.000 1.119 99 R CA 1.610 57.695 56.100 -0.023 0.000 0.970 99 R CB -0.019 30.269 30.300 -0.021 0.000 0.864 99 R HN 0.348 nan 8.270 nan 0.000 0.440 100 E N 0.301 120.533 120.200 0.052 0.000 2.106 100 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 100 E C 2.090 178.742 176.600 0.086 0.000 0.984 100 E CA 1.283 57.772 56.400 0.147 0.000 0.806 100 E CB -0.074 29.770 29.700 0.239 0.000 0.750 100 E HN 0.391 nan 8.360 nan 0.000 0.458 101 I N 1.187 121.786 120.570 0.049 0.000 2.226 101 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 101 I C 2.667 178.779 176.117 -0.008 0.000 1.100 101 I CA 1.121 62.438 61.300 0.028 0.000 1.374 101 I CB -0.138 37.875 38.000 0.021 0.000 1.057 101 I HN 0.124 nan 8.210 nan 0.000 0.413 102 E N 1.208 121.388 120.200 -0.033 0.000 2.047 102 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 102 E C 2.383 178.925 176.600 -0.097 0.000 0.987 102 E CA 1.161 57.527 56.400 -0.057 0.000 0.799 102 E CB -0.004 29.659 29.700 -0.063 0.000 0.752 102 E HN 0.456 nan 8.360 nan 0.000 0.449 103 L N 0.628 121.750 121.223 -0.168 0.000 2.083 103 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 103 L C 2.670 179.418 176.870 -0.204 0.000 1.083 103 L CA 0.950 55.608 54.840 -0.304 0.000 0.752 103 L CB -0.329 41.302 42.059 -0.714 0.000 0.899 103 L HN 0.124 nan 8.230 nan 0.000 0.433 104 S N -0.374 115.277 115.700 -0.082 0.000 2.356 104 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 104 S C 2.001 176.588 174.600 -0.021 0.000 1.032 104 S CA 1.278 59.482 58.200 0.007 0.000 1.005 104 S CB -0.163 63.071 63.200 0.056 0.000 0.867 104 S HN 0.316 nan 8.310 nan 0.000 0.449 105 K N 1.145 121.527 120.400 -0.030 0.000 2.097 105 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 105 K C 1.958 178.538 176.600 -0.033 0.000 1.049 105 K CA 1.144 57.414 56.287 -0.028 0.000 0.933 105 K CB -0.254 32.231 32.500 -0.026 0.000 0.717 105 K HN 0.225 nan 8.250 nan 0.000 0.442 106 V N 1.585 121.468 119.914 -0.051 0.000 2.307 106 V HA -0.226 3.893 4.120 -0.000 0.000 0.245 106 V C 2.338 178.408 176.094 -0.041 0.000 1.045 106 V CA 1.506 63.777 62.300 -0.049 0.000 1.024 106 V CB -0.275 31.504 31.823 -0.073 0.000 0.651 106 V HN 0.272 nan 8.190 nan 0.000 0.449 107 I N -0.389 120.150 120.570 -0.051 0.000 2.226 107 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 107 I C 2.741 178.849 176.117 -0.015 0.000 1.100 107 I CA 1.612 62.895 61.300 -0.028 0.000 1.374 107 I CB -0.424 37.571 38.000 -0.009 0.000 1.057 107 I HN 0.213 nan 8.210 nan 0.000 0.413 108 R N 1.152 121.642 120.500 -0.017 0.000 2.070 108 R HA -0.194 4.146 4.340 -0.000 0.000 0.233 108 R C 2.167 178.461 176.300 -0.011 0.000 1.137 108 R CA 1.767 57.856 56.100 -0.017 0.000 0.945 108 R CB -0.186 30.101 30.300 -0.023 0.000 0.845 108 R HN 0.372 nan 8.270 nan 0.000 0.430 109 E N -0.216 119.978 120.200 -0.011 0.000 2.118 109 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 109 E C 1.876 178.477 176.600 0.002 0.000 0.992 109 E CA 1.161 57.558 56.400 -0.004 0.000 0.804 109 E CB -0.090 29.607 29.700 -0.005 0.000 0.741 109 E HN 0.463 nan 8.360 nan 0.000 0.458 110 A N 1.114 123.934 122.820 0.000 0.000 1.877 110 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 110 A C 2.173 179.762 177.584 0.008 0.000 1.186 110 A CA 1.048 53.089 52.037 0.006 0.000 0.620 110 A CB -0.585 18.415 19.000 0.001 0.000 0.822 110 A HN 0.144 nan 8.150 nan 0.000 0.443 111 L N -1.034 120.191 121.223 0.004 0.000 2.141 111 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 111 L C 2.511 179.389 176.870 0.013 0.000 1.094 111 L CA 1.330 56.175 54.840 0.008 0.000 0.763 111 L CB -0.477 41.583 42.059 0.002 0.000 0.908 111 L HN 0.475 nan 8.230 nan 0.000 0.437 112 E N -0.171 120.035 120.200 0.010 0.000 2.204 112 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 112 E C 2.201 178.811 176.600 0.017 0.000 0.990 112 E CA 1.368 57.776 56.400 0.014 0.000 0.821 112 E CB 0.098 29.802 29.700 0.008 0.000 0.750 112 E HN 0.508 nan 8.360 nan 0.000 0.477 113 S N -0.430 115.279 115.700 0.015 0.000 2.461 113 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 113 S C 1.895 176.506 174.600 0.018 0.000 1.005 113 S CA 0.545 58.753 58.200 0.014 0.000 0.942 113 S CB 0.461 63.669 63.200 0.013 0.000 0.776 113 S HN 0.249 nan 8.310 nan 0.000 0.514 114 A N 1.299 124.132 122.820 0.022 0.000 1.942 114 A HA 0.499 4.818 4.320 -0.000 0.000 0.209 114 A C 0.936 178.544 177.584 0.039 0.000 1.214 114 A CA 0.221 52.275 52.037 0.028 0.000 0.686 114 A CB -0.414 18.604 19.000 0.030 0.000 0.871 114 A HN 0.356 nan 8.150 nan 0.000 0.460 115 V N 1.976 121.916 119.914 0.043 0.000 2.521 115 V HA 0.089 4.209 4.120 -0.000 0.000 0.286 115 V C 0.212 176.350 176.094 0.072 0.000 1.034 115 V CA 0.020 62.359 62.300 0.065 0.000 1.045 115 V CB 0.848 32.709 31.823 0.064 0.000 0.974 115 V HN 0.430 nan 8.190 nan 0.000 0.480 116 L N 6.428 127.704 121.223 0.088 0.000 2.376 116 L HA 0.049 4.389 4.340 -0.000 0.000 0.250 116 L C 1.454 178.374 176.870 0.083 0.000 1.335 116 L CA -0.171 54.705 54.840 0.060 0.000 1.214 116 L CB -0.098 41.978 42.059 0.028 0.000 1.395 116 L HN 0.780 nan 8.230 nan 0.000 0.424 117 V N -1.965 118.004 119.914 0.092 0.000 2.759 117 V HA -0.176 3.944 4.120 -0.000 0.000 0.256 117 V C 1.776 177.905 176.094 0.058 0.000 1.080 117 V CA 1.086 63.465 62.300 0.132 0.000 1.101 117 V CB -0.518 31.360 31.823 0.092 0.000 0.698 117 V HN 0.568 nan 8.190 nan 0.000 0.477 118 E N 0.623 120.817 120.200 -0.010 0.000 2.463 118 E HA -0.045 4.305 4.350 -0.000 0.000 0.201 118 E C 1.620 178.137 176.600 -0.139 0.000 1.045 118 E CA 0.736 57.105 56.400 -0.051 0.000 0.872 118 E CB -0.298 29.374 29.700 -0.047 0.000 0.797 118 E HN 0.514 nan 8.360 nan 0.000 0.538 119 L N -1.180 119.872 121.223 -0.286 0.000 2.477 119 L HA 0.124 4.464 4.340 -0.000 0.000 0.220 119 L C -0.064 176.301 176.870 -0.843 0.000 1.106 119 L CA 0.722 55.169 54.840 -0.654 0.000 0.851 119 L CB 0.312 41.756 42.059 -1.025 0.000 0.994 119 L HN 0.034 nan 8.230 nan 0.000 0.462 120 F N -0.102 119.851 119.950 0.006 0.000 2.531 120 F HA 0.403 4.930 4.527 -0.000 0.000 0.333 120 F C -2.296 173.507 175.800 0.006 0.000 1.292 120 F CA -2.349 55.655 58.000 0.007 0.000 1.184 120 F CB 0.198 39.204 39.000 0.010 0.000 1.426 120 F HN -0.160 nan 8.300 nan 0.000 0.559 121 P HA 0.218 nan 4.420 nan 0.000 0.274 121 P C 0.268 177.614 177.300 0.077 0.000 1.231 121 P CA -0.159 62.983 63.100 0.069 0.000 0.790 121 P CB 0.691 32.408 31.700 0.029 0.000 0.951 122 R N -2.310 118.224 120.500 0.056 0.000 3.951 122 R HA -0.114 4.226 4.340 -0.000 0.000 0.352 122 R C 0.384 176.714 176.300 0.049 0.000 1.178 122 R CA 1.453 57.580 56.100 0.044 0.000 0.949 122 R CB -3.132 27.191 30.300 0.039 0.000 1.452 122 R HN 0.770 nan 8.270 nan 0.000 0.540 123 T N -3.423 111.172 114.554 0.068 0.000 2.940 123 T HA 0.868 5.218 4.350 -0.000 0.000 0.288 123 T C -0.338 174.383 174.700 0.034 0.000 1.045 123 T CA -0.178 61.955 62.100 0.055 0.000 1.018 123 T CB 2.923 71.836 68.868 0.075 0.000 1.151 123 T HN 0.345 nan 8.240 nan 0.000 0.529 124 A N 1.520 124.346 122.820 0.010 0.000 2.356 124 A HA 0.750 5.070 4.320 -0.000 0.000 0.310 124 A C -0.601 176.973 177.584 -0.017 0.000 1.075 124 A CA -0.988 51.048 52.037 -0.001 0.000 0.746 124 A CB 0.660 19.659 19.000 -0.002 0.000 1.221 124 A HN 0.876 nan 8.150 nan 0.000 0.443 125 I N 2.721 123.274 120.570 -0.029 0.000 2.328 125 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 125 I C -0.811 175.285 176.117 -0.036 0.000 1.012 125 I CA -0.516 60.760 61.300 -0.041 0.000 1.195 125 I CB 1.393 39.353 38.000 -0.067 0.000 1.350 125 I HN 0.499 nan 8.210 nan 0.000 0.464 126 D N 6.493 126.899 120.400 0.010 0.000 2.264 126 D HA 0.303 4.943 4.640 -0.000 0.000 0.250 126 D C -0.426 175.821 176.300 -0.089 0.000 1.113 126 D CA -0.057 53.905 54.000 -0.064 0.000 0.871 126 D CB 2.454 43.346 40.800 0.153 0.000 1.167 126 D HN 0.070 nan 8.370 nan 0.000 0.447 127 V N 3.839 123.590 119.914 -0.272 0.000 2.349 127 V HA 0.318 4.437 4.120 -0.000 0.000 0.284 127 V C -0.500 175.425 176.094 -0.281 0.000 1.014 127 V CA -0.728 61.475 62.300 -0.162 0.000 0.826 127 V CB 0.396 32.164 31.823 -0.091 0.000 1.009 127 V HN 0.315 nan 8.190 nan 0.000 0.431 128 F N 2.100 122.094 119.950 0.073 0.000 2.422 128 F HA 0.685 5.212 4.527 -0.000 0.000 0.333 128 F C 0.708 176.539 175.800 0.051 0.000 1.095 128 F CA -0.347 57.700 58.000 0.077 0.000 1.038 128 F CB 2.176 41.249 39.000 0.122 0.000 1.156 128 F HN 0.273 nan 8.300 nan 0.000 0.483 129 T N 2.119 116.797 114.554 0.207 0.000 2.937 129 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 129 T C -0.823 173.902 174.700 0.042 0.000 0.991 129 T CA -0.554 61.608 62.100 0.104 0.000 0.990 129 T CB 1.204 70.118 68.868 0.076 0.000 0.991 129 T HN 0.727 nan 8.240 nan 0.000 0.440 130 E N 3.141 123.355 120.200 0.024 0.000 2.199 130 E HA 0.659 5.009 4.350 -0.000 0.000 0.265 130 E C -0.901 175.644 176.600 -0.091 0.000 0.882 130 E CA -0.754 55.627 56.400 -0.032 0.000 0.759 130 E CB 1.082 30.811 29.700 0.049 0.000 1.148 130 E HN 0.602 nan 8.360 nan 0.000 0.412 131 I N 2.859 123.300 120.570 -0.215 0.000 2.337 131 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 131 I C 1.222 177.277 176.117 -0.103 0.000 1.046 131 I CA 0.037 61.244 61.300 -0.155 0.000 1.324 131 I CB 1.188 39.058 38.000 -0.217 0.000 1.409 131 I HN 0.756 nan 8.210 nan 0.000 0.494 132 L N 5.061 126.284 121.223 -0.001 0.000 2.354 132 L HA 0.230 4.570 4.340 -0.000 0.000 0.212 132 L C 0.402 177.339 176.870 0.111 0.000 1.091 132 L CA 0.349 55.238 54.840 0.082 0.000 0.828 132 L CB -0.215 41.925 42.059 0.136 0.000 0.973 132 L HN 0.555 nan 8.230 nan 0.000 0.461 133 Q N -0.033 119.808 119.800 0.069 0.000 2.271 133 Q HA 0.618 4.958 4.340 -0.000 0.000 0.268 133 Q C -1.212 174.815 176.000 0.045 0.000 1.021 133 Q CA -0.350 55.495 55.803 0.069 0.000 0.802 133 Q CB 2.912 31.697 28.738 0.078 0.000 1.282 133 Q HN 0.151 nan 8.270 nan 0.000 0.431 134 A N 2.169 125.008 122.820 0.033 0.000 2.273 134 A HA 0.472 4.792 4.320 -0.000 0.000 0.315 134 A C -0.710 176.895 177.584 0.036 0.000 1.256 134 A CA -0.288 51.767 52.037 0.030 0.000 0.851 134 A CB 0.569 19.576 19.000 0.013 0.000 1.172 134 A HN 0.643 nan 8.150 nan 0.000 0.508 135 D N 1.978 122.403 120.400 0.043 0.000 2.945 135 D HA 0.483 5.123 4.640 -0.000 0.000 0.340 135 D C 0.059 176.381 176.300 0.037 0.000 1.240 135 D CA 0.979 55.002 54.000 0.039 0.000 0.749 135 D CB 0.498 41.324 40.800 0.045 0.000 1.217 135 D HN 1.382 nan 8.370 nan 0.000 0.514 136 A N -0.761 122.076 122.820 0.028 0.000 2.438 136 A HA 0.253 4.572 4.320 -0.000 0.000 0.686 136 A C 1.273 178.874 177.584 0.028 0.000 0.140 136 A CA 0.711 52.760 52.037 0.019 0.000 0.026 136 A CB -1.352 17.655 19.000 0.012 0.000 3.973 136 A HN 1.360 nan 8.150 nan 0.000 0.548 137 G N -0.124 108.683 108.800 0.012 0.000 2.155 137 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.257 137 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.257 137 G C 1.629 176.541 174.900 0.020 0.000 0.983 137 G CA 1.780 46.884 45.100 0.007 0.000 0.676 137 G HN 2.607 nan 8.290 nan 0.000 0.528 138 S N 0.342 116.073 115.700 0.051 0.000 2.419 138 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 138 S C 2.203 176.907 174.600 0.173 0.000 1.016 138 S CA 1.430 59.698 58.200 0.113 0.000 0.974 138 S CB -0.304 62.989 63.200 0.156 0.000 0.786 138 S HN 1.020 nan 8.310 nan 0.000 0.492 139 R N 1.073 121.610 120.500 0.061 0.000 2.148 139 R HA 0.151 4.491 4.340 -0.000 0.000 0.223 139 R C 1.956 178.242 176.300 -0.024 0.000 1.088 139 R CA 1.129 57.210 56.100 -0.031 0.000 0.985 139 R CB -0.599 29.588 30.300 -0.189 0.000 0.880 139 R HN 0.431 nan 8.270 nan 0.000 0.451 140 L N 0.614 121.811 121.223 -0.044 0.000 2.202 140 L HA 0.026 4.366 4.340 -0.000 0.000 0.205 140 L C 2.365 179.133 176.870 -0.170 0.000 1.083 140 L CA 0.217 55.001 54.840 -0.092 0.000 0.790 140 L CB -0.037 41.969 42.059 -0.089 0.000 0.942 140 L HN -0.043 nan 8.230 nan 0.000 0.452 141 V N -0.747 119.083 119.914 -0.141 0.000 2.490 141 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 141 V C 2.698 178.692 176.094 -0.166 0.000 1.061 141 V CA 1.959 64.114 62.300 -0.241 0.000 1.064 141 V CB -0.292 31.519 31.823 -0.020 0.000 0.670 141 V HN 0.531 nan 8.190 nan 0.000 0.461 142 S N 0.047 115.735 115.700 -0.020 0.000 2.357 142 S HA -0.152 4.318 4.470 -0.000 0.000 0.221 142 S C 1.977 176.579 174.600 0.004 0.000 1.031 142 S CA 1.663 59.892 58.200 0.049 0.000 0.982 142 S CB -0.267 63.064 63.200 0.219 0.000 0.853 142 S HN 0.424 nan 8.310 nan 0.000 0.458 143 L N 1.436 122.642 121.223 -0.029 0.000 2.046 143 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 143 L C 2.437 179.260 176.870 -0.077 0.000 1.077 143 L CA 2.005 56.821 54.840 -0.040 0.000 0.747 143 L CB -0.649 41.382 42.059 -0.047 0.000 0.896 143 L HN 0.391 nan 8.230 nan 0.000 0.432 144 M N -0.998 118.488 119.600 -0.190 0.000 2.132 144 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 144 M C 2.315 178.561 176.300 -0.090 0.000 1.065 144 M CA 1.615 56.778 55.300 -0.230 0.000 1.122 144 M CB -0.613 31.612 32.600 -0.624 0.000 1.365 144 M HN 0.450 nan 8.290 nan 0.000 0.411 145 A N 0.618 123.392 122.820 -0.077 0.000 1.940 145 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 145 A C 2.378 180.001 177.584 0.066 0.000 1.176 145 A CA 2.012 54.106 52.037 0.096 0.000 0.631 145 A CB -0.899 18.169 19.000 0.113 0.000 0.814 145 A HN 0.498 nan 8.150 nan 0.000 0.446 146 A N -0.905 121.933 122.820 0.029 0.000 1.858 146 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 146 A C 2.489 180.087 177.584 0.023 0.000 1.190 146 A CA 2.206 54.258 52.037 0.024 0.000 0.617 146 A CB -1.207 17.803 19.000 0.015 0.000 0.827 146 A HN 0.551 nan 8.150 nan 0.000 0.443 147 S N -0.593 115.120 115.700 0.022 0.000 2.374 147 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 147 S C 1.925 176.553 174.600 0.048 0.000 1.037 147 S CA 1.743 59.963 58.200 0.034 0.000 1.024 147 S CB -0.514 62.709 63.200 0.038 0.000 0.861 147 S HN 0.453 nan 8.310 nan 0.000 0.456 148 L N 0.748 122.011 121.223 0.067 0.000 2.056 148 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 148 L C 2.854 179.753 176.870 0.048 0.000 1.078 148 L CA 1.142 56.027 54.840 0.075 0.000 0.749 148 L CB -0.598 41.535 42.059 0.123 0.000 0.901 148 L HN 0.384 nan 8.230 nan 0.000 0.433 149 A N -0.051 122.793 122.820 0.040 0.000 1.972 149 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 149 A C 2.248 179.826 177.584 -0.009 0.000 1.169 149 A CA 1.354 53.397 52.037 0.010 0.000 0.635 149 A CB -0.620 18.381 19.000 0.001 0.000 0.810 149 A HN 0.348 nan 8.150 nan 0.000 0.446 150 L N -0.848 120.375 121.223 -0.000 0.000 2.017 150 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 150 L C 3.119 179.992 176.870 0.005 0.000 1.073 150 L CA 1.131 55.968 54.840 -0.005 0.000 0.745 150 L CB -0.561 41.503 42.059 0.007 0.000 0.894 150 L HN 0.415 nan 8.230 nan 0.000 0.432 151 A N -0.236 122.596 122.820 0.021 0.000 1.940 151 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 151 A C 1.954 179.547 177.584 0.015 0.000 1.176 151 A CA 2.276 54.328 52.037 0.025 0.000 0.631 151 A CB -0.685 18.335 19.000 0.032 0.000 0.814 151 A HN 0.469 nan 8.150 nan 0.000 0.446 152 D N -0.369 120.037 120.400 0.009 0.000 2.144 152 D HA 0.043 4.683 4.640 -0.000 0.000 0.200 152 D C 1.823 178.117 176.300 -0.010 0.000 0.978 152 D CA 1.260 55.261 54.000 0.002 0.000 0.833 152 D CB -0.182 40.619 40.800 0.002 0.000 0.961 152 D HN 0.338 nan 8.370 nan 0.000 0.470 153 A N -0.601 122.205 122.820 -0.023 0.000 2.239 153 A HA 0.343 4.663 4.320 -0.000 0.000 0.209 153 A C 1.781 179.350 177.584 -0.024 0.000 1.171 153 A CA 1.055 53.069 52.037 -0.038 0.000 0.768 153 A CB -0.815 18.146 19.000 -0.065 0.000 0.790 153 A HN 0.460 nan 8.150 nan 0.000 0.478 154 G N -0.861 107.937 108.800 -0.002 0.000 2.176 154 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 154 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 154 G C -0.000 174.920 174.900 0.034 0.000 1.024 154 G CA 0.383 45.494 45.100 0.017 0.000 0.755 154 G HN 0.500 nan 8.290 nan 0.000 0.507 155 I N 1.308 121.893 120.570 0.025 0.000 2.342 155 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 155 I C -1.753 174.430 176.117 0.110 0.000 1.010 155 I CA -2.395 58.940 61.300 0.057 0.000 1.308 155 I CB 1.371 39.363 38.000 -0.014 0.000 1.400 155 I HN -0.117 nan 8.210 nan 0.000 0.488 156 P HA 0.232 nan 4.420 nan 0.000 0.267 156 P C -0.888 176.477 177.300 0.109 0.000 1.205 156 P CA 0.159 63.337 63.100 0.130 0.000 0.765 156 P CB 0.508 32.288 31.700 0.132 0.000 0.828 157 M N 1.865 121.511 119.600 0.076 0.000 2.593 157 M HA 0.384 4.864 4.480 -0.000 0.000 0.290 157 M C 1.314 177.645 176.300 0.052 0.000 1.244 157 M CA -0.803 54.535 55.300 0.064 0.000 0.857 157 M CB 2.729 35.366 32.600 0.062 0.000 1.738 157 M HN 0.172 nan 8.290 nan 0.000 0.461 158 R N 0.292 120.817 120.500 0.043 0.000 2.091 158 R HA -0.046 4.294 4.340 -0.000 0.000 0.238 158 R C 0.042 176.368 176.300 0.043 0.000 1.136 158 R CA 1.276 57.396 56.100 0.034 0.000 0.959 158 R CB -0.001 30.312 30.300 0.022 0.000 0.856 158 R HN 0.590 nan 8.270 nan 0.000 0.437 159 D N -2.295 118.138 120.400 0.055 0.000 2.692 159 D HA 0.243 4.883 4.640 -0.000 0.000 0.290 159 D C -1.232 175.132 176.300 0.107 0.000 1.281 159 D CA -0.624 53.427 54.000 0.085 0.000 0.804 159 D CB 0.909 41.738 40.800 0.048 0.000 1.331 159 D HN -0.179 nan 8.370 nan 0.000 0.432 160 L N 0.847 122.183 121.223 0.189 0.000 2.453 160 L HA 0.437 4.777 4.340 -0.000 0.000 0.261 160 L C 0.257 177.217 176.870 0.150 0.000 1.179 160 L CA -0.463 54.491 54.840 0.189 0.000 0.813 160 L CB 0.521 42.735 42.059 0.258 0.000 1.110 160 L HN 0.317 nan 8.230 nan 0.000 0.466 161 I N 1.586 122.218 120.570 0.104 0.000 2.354 161 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 161 I C -0.069 176.087 176.117 0.067 0.000 0.989 161 I CA -0.205 61.129 61.300 0.056 0.000 1.188 161 I CB 1.614 39.627 38.000 0.022 0.000 1.342 161 I HN 0.579 nan 8.210 nan 0.000 0.457 162 A N 4.611 127.463 122.820 0.054 0.000 2.365 162 A HA 0.954 5.274 4.320 -0.000 0.000 0.318 162 A C -0.313 177.275 177.584 0.006 0.000 1.091 162 A CA -0.562 51.510 52.037 0.059 0.000 0.763 162 A CB 1.692 20.777 19.000 0.143 0.000 1.248 162 A HN 0.820 nan 8.150 nan 0.000 0.442 163 G N -0.164 108.626 108.800 -0.017 0.000 2.733 163 G HA2 0.695 4.655 3.960 -0.000 0.000 0.297 163 G HA3 0.695 4.655 3.960 -0.000 0.000 0.297 163 G C -1.074 173.817 174.900 -0.015 0.000 1.422 163 G CA 0.032 45.120 45.100 -0.021 0.000 0.942 163 G HN 1.756 nan 8.290 nan 0.000 0.510 164 V N -1.168 118.746 119.914 0.001 0.000 2.962 164 V HA 0.929 5.049 4.120 -0.000 0.000 0.313 164 V C 0.321 176.408 176.094 -0.011 0.000 1.099 164 V CA -1.132 61.173 62.300 0.008 0.000 0.971 164 V CB 1.480 33.320 31.823 0.029 0.000 1.028 164 V HN 1.586 nan 8.190 nan 0.000 0.430 165 A N 2.275 125.089 122.820 -0.011 0.000 2.276 165 A HA 0.748 5.067 4.320 -0.000 0.000 0.300 165 A C -0.339 177.241 177.584 -0.007 0.000 1.235 165 A CA -0.465 51.556 52.037 -0.027 0.000 0.867 165 A CB 0.971 19.955 19.000 -0.027 0.000 1.137 165 A HN 1.389 nan 8.150 nan 0.000 0.527 166 V N 2.678 122.584 119.914 -0.014 0.000 2.630 166 V HA 0.892 5.012 4.120 -0.000 0.000 0.305 166 V C 0.544 176.639 176.094 0.002 0.000 1.046 166 V CA 0.706 63.011 62.300 0.008 0.000 0.934 166 V CB 1.897 33.737 31.823 0.029 0.000 1.003 166 V HN 1.358 nan 8.190 nan 0.000 0.451 167 G N 3.795 112.605 108.800 0.018 0.000 2.749 167 G HA2 0.532 4.492 3.960 -0.000 0.000 0.300 167 G HA3 0.532 4.492 3.960 -0.000 0.000 0.300 167 G C -1.533 173.387 174.900 0.033 0.000 1.352 167 G CA -0.611 44.501 45.100 0.019 0.000 0.789 167 G HN 0.639 nan 8.290 nan 0.000 0.509 168 K N 0.181 120.602 120.400 0.036 0.000 2.675 168 K HA 0.557 4.877 4.320 -0.000 0.000 0.224 168 K C 0.685 177.312 176.600 0.046 0.000 1.003 168 K CA -0.239 56.073 56.287 0.042 0.000 1.034 168 K CB 1.102 33.629 32.500 0.045 0.000 1.218 168 K HN 0.576 nan 8.250 nan 0.000 0.507 169 A N 2.662 125.511 122.820 0.048 0.000 1.839 169 A HA -0.035 4.285 4.320 -0.000 0.000 0.213 169 A C 0.629 178.245 177.584 0.054 0.000 1.274 169 A CA 1.197 53.269 52.037 0.058 0.000 0.608 169 A CB -0.160 18.874 19.000 0.057 0.000 0.920 169 A HN 0.672 nan 8.150 nan 0.000 0.465 170 D N -0.874 119.552 120.400 0.042 0.000 2.970 170 D HA 0.409 5.049 4.640 -0.000 0.000 0.282 170 D C 0.880 177.198 176.300 0.029 0.000 1.291 170 D CA 0.876 54.896 54.000 0.034 0.000 0.967 170 D CB -0.086 40.728 40.800 0.024 0.000 1.017 170 D HN 0.715 nan 8.370 nan 0.000 0.512 171 G N 0.087 108.907 108.800 0.033 0.000 2.189 171 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 171 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 171 G C 0.499 175.418 174.900 0.031 0.000 0.975 171 G CA 0.389 45.508 45.100 0.031 0.000 0.644 171 G HN 0.387 nan 8.290 nan 0.000 0.537 172 V N 1.456 121.388 119.914 0.031 0.000 2.427 172 V HA 0.577 4.697 4.120 -0.000 0.000 0.286 172 V C 0.819 176.933 176.094 0.034 0.000 1.034 172 V CA -0.853 61.465 62.300 0.030 0.000 0.893 172 V CB 1.770 33.609 31.823 0.027 0.000 0.982 172 V HN 0.290 nan 8.190 nan 0.000 0.452 173 I N 6.127 126.718 120.570 0.034 0.000 2.471 173 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 173 I C 0.079 176.216 176.117 0.034 0.000 1.079 173 I CA 0.425 61.747 61.300 0.036 0.000 1.398 173 I CB 0.445 38.468 38.000 0.038 0.000 1.403 173 I HN 0.582 nan 8.210 nan 0.000 0.530 174 I N 4.587 125.178 120.570 0.035 0.000 2.846 174 I HA 0.661 4.831 4.170 -0.000 0.000 0.307 174 I C -1.171 174.967 176.117 0.035 0.000 1.053 174 I CA -1.163 60.157 61.300 0.035 0.000 1.050 174 I CB 2.055 40.077 38.000 0.037 0.000 1.239 174 I HN 0.342 nan 8.210 nan 0.000 0.439 175 L N 3.489 124.735 121.223 0.037 0.000 2.322 175 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 175 L C -0.905 175.992 176.870 0.045 0.000 1.014 175 L CA 0.292 55.156 54.840 0.040 0.000 0.815 175 L CB 1.213 43.298 42.059 0.044 0.000 1.247 175 L HN 0.812 nan 8.230 nan 0.000 0.421 176 D N 3.479 123.904 120.400 0.042 0.000 4.621 176 D HA -0.167 4.473 4.640 -0.000 0.000 0.241 176 D C -1.204 175.122 176.300 0.044 0.000 1.065 176 D CA 0.849 54.877 54.000 0.047 0.000 1.247 176 D CB -0.153 40.688 40.800 0.067 0.000 0.793 176 D HN 0.494 nan 8.370 nan 0.000 0.391 177 L N 1.792 123.035 121.223 0.034 0.000 2.416 177 L HA 0.526 4.866 4.340 -0.000 0.000 0.262 177 L C 1.185 178.078 176.870 0.037 0.000 1.093 177 L CA -1.003 53.857 54.840 0.034 0.000 0.801 177 L CB 0.843 42.915 42.059 0.022 0.000 1.191 177 L HN 0.456 nan 8.230 nan 0.000 0.459 178 N N -0.949 117.776 118.700 0.042 0.000 2.471 178 N HA 0.304 5.044 4.740 -0.000 0.000 0.288 178 N C 0.530 176.060 175.510 0.034 0.000 1.220 178 N CA -0.152 52.923 53.050 0.042 0.000 0.893 178 N CB 0.297 38.814 38.487 0.050 0.000 1.256 178 N HN 0.558 nan 8.380 nan 0.000 0.534 179 E N -0.620 119.596 120.200 0.028 0.000 2.233 179 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 179 E C 1.383 177.989 176.600 0.010 0.000 1.004 179 E CA 2.465 58.868 56.400 0.006 0.000 0.819 179 E CB -1.672 28.033 29.700 0.009 0.000 0.738 179 E HN 0.745 nan 8.360 nan 0.000 0.478 180 T N -0.086 114.511 114.554 0.071 0.000 2.812 180 T HA -0.029 4.321 4.350 -0.000 0.000 0.264 180 T C 1.937 176.747 174.700 0.182 0.000 1.042 180 T CA 1.150 63.349 62.100 0.167 0.000 1.140 180 T CB -0.095 68.886 68.868 0.188 0.000 0.870 180 T HN 0.630 nan 8.240 nan 0.000 0.445 181 E N 0.860 121.127 120.200 0.113 0.000 2.152 181 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 181 E C 2.080 178.711 176.600 0.051 0.000 0.983 181 E CA 0.597 57.056 56.400 0.099 0.000 0.818 181 E CB -0.023 29.719 29.700 0.071 0.000 0.758 181 E HN 0.336 nan 8.360 nan 0.000 0.467 182 D N 0.450 120.854 120.400 0.007 0.000 2.117 182 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 182 D C 1.842 178.080 176.300 -0.103 0.000 0.987 182 D CA 0.959 54.936 54.000 -0.038 0.000 0.829 182 D CB 0.090 40.863 40.800 -0.045 0.000 0.961 182 D HN 0.164 nan 8.370 nan 0.000 0.460 183 M N -1.462 118.024 119.600 -0.190 0.000 2.447 183 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 183 M C 0.732 176.656 176.300 -0.627 0.000 1.095 183 M CA 0.929 55.944 55.300 -0.476 0.000 1.125 183 M CB 0.236 32.421 32.600 -0.692 0.000 1.389 183 M HN 0.048 nan 8.290 nan 0.000 0.459 184 W N -0.752 120.550 121.300 0.004 0.000 2.725 184 W HA 0.362 5.022 4.660 -0.000 0.000 0.336 184 W C 1.015 177.536 176.519 0.004 0.000 1.012 184 W CA -0.622 56.725 57.345 0.004 0.000 1.566 184 W CB -0.071 29.392 29.460 0.005 0.000 1.068 184 W HN 0.069 nan 8.180 nan 0.000 0.546 185 G N 0.902 109.803 108.800 0.168 0.000 2.527 185 G HA2 0.339 4.299 3.960 -0.000 0.000 0.248 185 G HA3 0.339 4.299 3.960 -0.000 0.000 0.248 185 G C 0.901 175.845 174.900 0.074 0.000 1.231 185 G CA 0.326 45.490 45.100 0.108 0.000 0.838 185 G HN 0.203 nan 8.290 nan 0.000 0.570 186 E N -0.254 119.984 120.200 0.064 0.000 2.150 186 E HA 0.362 4.712 4.350 -0.000 0.000 0.193 186 E C 1.196 177.813 176.600 0.027 0.000 0.985 186 E CA 1.570 57.998 56.400 0.047 0.000 0.814 186 E CB -0.085 29.642 29.700 0.045 0.000 0.752 186 E HN 1.486 nan 8.360 nan 0.000 0.466 187 A N -0.325 122.510 122.820 0.024 0.000 2.594 187 A HA 0.599 4.919 4.320 -0.000 0.000 0.295 187 A C -1.916 175.668 177.584 -0.000 0.000 1.071 187 A CA 0.026 52.069 52.037 0.009 0.000 0.685 187 A CB 1.933 20.945 19.000 0.021 0.000 1.285 187 A HN 0.140 nan 8.150 nan 0.000 0.405 188 D N 0.724 121.111 120.400 -0.022 0.000 2.763 188 D HA 0.460 5.099 4.640 -0.000 0.000 0.235 188 D C -1.144 175.115 176.300 -0.069 0.000 1.334 188 D CA 0.000 53.978 54.000 -0.038 0.000 0.950 188 D CB 1.063 41.836 40.800 -0.044 0.000 1.433 188 D HN 0.545 nan 8.370 nan 0.000 0.580 189 M N 5.656 125.205 119.600 -0.086 0.000 1.980 189 M HA 0.407 4.887 4.480 -0.000 0.000 0.282 189 M C -2.830 173.348 176.300 -0.203 0.000 0.878 189 M CA -1.766 53.432 55.300 -0.171 0.000 0.900 189 M CB 1.964 34.470 32.600 -0.157 0.000 1.577 189 M HN 0.076 nan 8.290 nan 0.000 0.396 190 P HA 0.322 nan 4.420 nan 0.000 0.276 190 P C -1.153 176.001 177.300 -0.243 0.000 1.235 190 P CA 0.131 63.129 63.100 -0.170 0.000 0.772 190 P CB 0.840 32.461 31.700 -0.132 0.000 0.871 191 I N 2.202 122.692 120.570 -0.133 0.000 2.499 191 I HA 0.596 4.766 4.170 -0.000 0.000 0.288 191 I C -0.269 175.869 176.117 0.034 0.000 1.048 191 I CA -0.883 60.396 61.300 -0.036 0.000 1.062 191 I CB 2.256 40.310 38.000 0.091 0.000 1.238 191 I HN 0.294 nan 8.210 nan 0.000 0.426 192 A N 7.734 130.597 122.820 0.072 0.000 2.371 192 A HA 0.934 5.253 4.320 -0.000 0.000 0.311 192 A C -0.743 176.878 177.584 0.063 0.000 1.068 192 A CA -0.579 51.484 52.037 0.043 0.000 0.744 192 A CB 1.672 20.678 19.000 0.010 0.000 1.239 192 A HN 0.697 nan 8.150 nan 0.000 0.435 193 M N 1.850 121.463 119.600 0.021 0.000 2.644 193 M HA 0.458 4.937 4.480 -0.000 0.000 0.304 193 M C -0.755 175.512 176.300 -0.055 0.000 1.215 193 M CA -0.341 54.953 55.300 -0.009 0.000 0.871 193 M CB 2.266 34.840 32.600 -0.044 0.000 1.740 193 M HN 0.686 nan 8.290 nan 0.000 0.464 194 M N 2.578 122.135 119.600 -0.071 0.000 2.589 194 M HA 0.218 4.698 4.480 -0.000 0.000 0.340 194 M C -1.891 174.271 176.300 -0.230 0.000 1.308 194 M CA -1.601 53.630 55.300 -0.116 0.000 1.332 194 M CB 0.388 32.956 32.600 -0.054 0.000 1.219 194 M HN 0.211 nan 8.290 nan 0.000 0.467 195 P HA -0.095 nan 4.420 nan 0.000 0.216 195 P C 1.050 178.103 177.300 -0.412 0.000 1.150 195 P CA 1.289 64.072 63.100 -0.527 0.000 0.837 195 P CB 0.277 31.379 31.700 -0.996 0.000 0.786 196 S N -1.190 114.261 115.700 -0.414 0.000 2.481 196 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 196 S C 1.500 176.045 174.600 -0.090 0.000 0.996 196 S CA 0.809 58.916 58.200 -0.155 0.000 0.942 196 S CB -0.637 62.561 63.200 -0.004 0.000 0.768 196 S HN 0.141 nan 8.310 nan 0.000 0.520 197 L N 0.455 121.618 121.223 -0.101 0.000 2.616 197 L HA 0.296 4.636 4.340 -0.000 0.000 0.229 197 L C -0.122 176.708 176.870 -0.067 0.000 1.110 197 L CA -0.088 54.715 54.840 -0.062 0.000 0.884 197 L CB -0.448 41.586 42.059 -0.042 0.000 1.115 197 L HN 0.193 nan 8.230 nan 0.000 0.481 198 N N 0.806 119.448 118.700 -0.097 0.000 2.727 198 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 198 N C -0.446 175.029 175.510 -0.058 0.000 1.048 198 N CA 0.272 53.268 53.050 -0.090 0.000 0.714 198 N CB -0.521 37.916 38.487 -0.083 0.000 0.959 198 N HN 0.294 nan 8.380 nan 0.000 0.544 199 Q N 0.469 120.239 119.800 -0.050 0.000 2.322 199 Q HA 0.393 4.733 4.340 -0.000 0.000 0.265 199 Q C -0.388 175.616 176.000 0.006 0.000 0.985 199 Q CA -0.538 55.254 55.803 -0.018 0.000 0.849 199 Q CB 2.051 30.778 28.738 -0.018 0.000 1.274 199 Q HN 0.093 nan 8.270 nan 0.000 0.449 200 V N 2.976 122.914 119.914 0.041 0.000 2.408 200 V HA 0.103 4.223 4.120 -0.000 0.000 0.267 200 V C 1.167 177.309 176.094 0.079 0.000 1.047 200 V CA 0.256 62.614 62.300 0.097 0.000 0.937 200 V CB 1.071 32.992 31.823 0.163 0.000 0.999 200 V HN 0.829 nan 8.190 nan 0.000 0.472 201 T N 4.638 119.238 114.554 0.076 0.000 2.983 201 T HA 0.254 4.604 4.350 -0.000 0.000 0.250 201 T C 0.319 175.060 174.700 0.067 0.000 1.037 201 T CA 0.647 62.778 62.100 0.053 0.000 1.142 201 T CB 0.091 68.977 68.868 0.031 0.000 0.876 201 T HN 0.399 nan 8.240 nan 0.000 0.455 202 L N 0.707 121.986 121.223 0.094 0.000 2.401 202 L HA 0.693 5.033 4.340 -0.000 0.000 0.266 202 L C -2.031 174.955 176.870 0.194 0.000 0.991 202 L CA -1.093 53.804 54.840 0.095 0.000 0.818 202 L CB 2.276 44.351 42.059 0.028 0.000 1.321 202 L HN 0.154 nan 8.230 nan 0.000 0.413 203 F N 3.445 123.395 119.950 0.000 0.000 2.722 203 F HA 0.471 4.998 4.527 -0.000 0.000 0.336 203 F C -1.042 174.747 175.800 -0.019 0.000 1.216 203 F CA -0.088 57.915 58.000 0.005 0.000 1.065 203 F CB 1.567 40.576 39.000 0.015 0.000 1.325 203 F HN 0.482 nan 8.300 nan 0.000 0.524 204 Q N 4.452 124.062 119.800 -0.317 0.000 2.456 204 Q HA 0.753 5.093 4.340 -0.000 0.000 0.284 204 Q C -2.088 173.746 176.000 -0.278 0.000 1.061 204 Q CA -1.305 54.389 55.803 -0.181 0.000 0.799 204 Q CB 3.499 32.163 28.738 -0.124 0.000 1.445 204 Q HN 0.630 nan 8.270 nan 0.000 0.411 205 L N 1.919 123.060 121.223 -0.137 0.000 2.528 205 L HA 0.498 4.838 4.340 -0.000 0.000 0.267 205 L C -2.055 174.772 176.870 -0.072 0.000 0.961 205 L CA -0.174 54.599 54.840 -0.112 0.000 0.866 205 L CB 1.738 43.754 42.059 -0.072 0.000 1.248 205 L HN 0.734 nan 8.230 nan 0.000 0.404 206 N N 3.751 122.409 118.700 -0.069 0.000 2.372 206 N HA 0.948 5.688 4.740 -0.000 0.000 0.291 206 N C 0.069 175.554 175.510 -0.041 0.000 1.024 206 N CA -0.069 52.948 53.050 -0.054 0.000 0.873 206 N CB 2.149 40.601 38.487 -0.059 0.000 1.206 206 N HN 1.029 nan 8.380 nan 0.000 0.486 207 G N -0.145 108.636 108.800 -0.032 0.000 2.342 207 G HA2 0.141 4.101 3.960 -0.000 0.000 0.220 207 G HA3 0.141 4.101 3.960 -0.000 0.000 0.220 207 G C -1.445 173.448 174.900 -0.013 0.000 1.243 207 G CA -0.522 44.567 45.100 -0.018 0.000 1.083 207 G HN 0.813 nan 8.290 nan 0.000 0.500 208 S N -0.494 115.206 115.700 0.000 0.000 2.547 208 S HA 0.847 5.317 4.470 -0.000 0.000 0.281 208 S C -0.408 174.204 174.600 0.019 0.000 1.118 208 S CA -0.336 57.866 58.200 0.004 0.000 0.947 208 S CB 0.974 64.178 63.200 0.007 0.000 1.053 208 S HN 0.725 nan 8.310 nan 0.000 0.482 209 M N 2.597 122.209 119.600 0.020 0.000 2.465 209 M HA 0.286 4.766 4.480 -0.000 0.000 0.284 209 M C -0.447 175.881 176.300 0.047 0.000 1.212 209 M CA -0.657 54.673 55.300 0.051 0.000 0.910 209 M CB 2.523 35.180 32.600 0.094 0.000 1.725 209 M HN 0.755 nan 8.290 nan 0.000 0.477 210 T N -1.444 113.149 114.554 0.065 0.000 2.904 210 T HA 0.360 4.710 4.350 -0.000 0.000 0.290 210 T C -2.186 172.580 174.700 0.111 0.000 1.018 210 T CA -1.391 60.747 62.100 0.063 0.000 1.075 210 T CB 0.807 69.709 68.868 0.056 0.000 0.986 210 T HN 0.361 nan 8.240 nan 0.000 0.523 211 P HA -0.098 nan 4.420 nan 0.000 0.219 211 P C 0.435 177.882 177.300 0.244 0.000 1.144 211 P CA 1.111 64.311 63.100 0.167 0.000 0.806 211 P CB 0.064 31.823 31.700 0.098 0.000 0.771 212 D N -0.714 119.777 120.400 0.153 0.000 2.146 212 D HA -0.079 4.561 4.640 -0.000 0.000 0.209 212 D C 1.775 178.144 176.300 0.115 0.000 0.973 212 D CA 0.835 54.906 54.000 0.119 0.000 0.860 212 D CB -0.999 39.847 40.800 0.077 0.000 1.015 212 D HN 0.199 nan 8.370 nan 0.000 0.465 213 E N -0.158 120.108 120.200 0.110 0.000 2.301 213 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 213 E C 1.624 178.312 176.600 0.146 0.000 1.017 213 E CA 0.719 57.181 56.400 0.105 0.000 0.831 213 E CB -0.244 29.512 29.700 0.093 0.000 0.742 213 E HN 0.304 nan 8.360 nan 0.000 0.491 214 F N 0.899 120.877 119.950 0.047 0.000 2.149 214 F HA 0.026 4.553 4.527 -0.000 0.000 0.294 214 F C 2.180 178.046 175.800 0.110 0.000 1.095 214 F CA 1.143 59.173 58.000 0.050 0.000 1.276 214 F CB -0.008 39.000 39.000 0.014 0.000 1.023 214 F HN -0.281 nan 8.300 nan 0.000 0.480 215 R N -0.045 120.326 120.500 -0.215 0.000 2.148 215 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 215 R C 2.261 178.532 176.300 -0.047 0.000 1.088 215 R CA 1.486 57.461 56.100 -0.208 0.000 0.985 215 R CB -0.161 30.123 30.300 -0.027 0.000 0.880 215 R HN 0.475 nan 8.270 nan 0.000 0.451 216 Q N -0.540 119.257 119.800 -0.006 0.000 2.020 216 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 216 Q C 2.198 178.214 176.000 0.027 0.000 0.974 216 Q CA 1.404 57.215 55.803 0.013 0.000 0.829 216 Q CB -0.112 28.642 28.738 0.026 0.000 0.894 216 Q HN 0.312 nan 8.270 nan 0.000 0.433 217 A N 0.814 123.657 122.820 0.039 0.000 1.948 217 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 217 A C 1.888 179.540 177.584 0.114 0.000 1.177 217 A CA 1.298 53.373 52.037 0.062 0.000 0.636 217 A CB -0.808 18.234 19.000 0.070 0.000 0.815 217 A HN 0.399 nan 8.150 nan 0.000 0.449 218 F N 1.199 121.059 119.950 -0.151 0.000 2.069 218 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 218 F C 2.633 178.381 175.800 -0.087 0.000 1.113 218 F CA 1.564 59.475 58.000 -0.149 0.000 1.214 218 F CB -1.149 37.630 39.000 -0.369 0.000 0.978 218 F HN 0.449 nan 8.300 nan 0.000 0.474 219 D N 0.185 120.556 120.400 -0.048 0.000 2.117 219 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 219 D C 2.056 178.310 176.300 -0.077 0.000 0.987 219 D CA 1.288 55.206 54.000 -0.136 0.000 0.829 219 D CB -0.928 39.817 40.800 -0.093 0.000 0.961 219 D HN 0.259 nan 8.370 nan 0.000 0.460 220 L N 0.530 121.741 121.223 -0.019 0.000 2.012 220 L HA 0.094 4.434 4.340 -0.000 0.000 0.210 220 L C 2.910 179.781 176.870 0.002 0.000 1.073 220 L CA 2.395 57.234 54.840 -0.002 0.000 0.748 220 L CB -0.841 41.230 42.059 0.019 0.000 0.891 220 L HN 0.298 nan 8.230 nan 0.000 0.431 221 A N -1.163 121.670 122.820 0.021 0.000 1.908 221 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 221 A C 2.290 179.871 177.584 -0.004 0.000 1.181 221 A CA 2.117 54.174 52.037 0.033 0.000 0.627 221 A CB -1.189 17.871 19.000 0.099 0.000 0.818 221 A HN 0.331 nan 8.150 nan 0.000 0.445 222 V N 0.172 120.048 119.914 -0.064 0.000 2.287 222 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 222 V C 2.479 178.537 176.094 -0.060 0.000 1.053 222 V CA 2.468 64.707 62.300 -0.101 0.000 1.027 222 V CB -0.701 31.008 31.823 -0.191 0.000 0.646 222 V HN 0.581 nan 8.190 nan 0.000 0.447 223 K N 0.142 120.515 120.400 -0.045 0.000 2.063 223 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 223 K C 2.271 178.871 176.600 -0.001 0.000 1.048 223 K CA 1.561 57.835 56.287 -0.021 0.000 0.928 223 K CB -0.710 31.783 32.500 -0.012 0.000 0.713 223 K HN 0.561 nan 8.250 nan 0.000 0.442 224 G N 1.559 110.365 108.800 0.010 0.000 2.418 224 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 224 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 224 G C 1.540 176.454 174.900 0.024 0.000 1.158 224 G CA 0.657 45.774 45.100 0.027 0.000 0.771 224 G HN 0.131 nan 8.290 nan 0.000 0.545 225 I N 1.098 121.677 120.570 0.015 0.000 2.208 225 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 225 I C 2.509 178.648 176.117 0.037 0.000 1.097 225 I CA 0.903 62.214 61.300 0.019 0.000 1.363 225 I CB -0.192 37.801 38.000 -0.010 0.000 1.051 225 I HN 0.076 nan 8.210 nan 0.000 0.413 226 N N 0.851 119.560 118.700 0.014 0.000 2.149 226 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 226 N C 1.867 177.413 175.510 0.059 0.000 1.019 226 N CA 1.449 54.527 53.050 0.046 0.000 0.857 226 N CB -0.290 38.204 38.487 0.011 0.000 0.997 226 N HN 0.374 nan 8.380 nan 0.000 0.426 227 I N 0.691 121.262 120.570 0.002 0.000 2.286 227 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 227 I C 1.988 178.025 176.117 -0.134 0.000 1.104 227 I CA 0.726 61.978 61.300 -0.079 0.000 1.397 227 I CB -0.088 37.857 38.000 -0.091 0.000 1.072 227 I HN 0.020 nan 8.210 nan 0.000 0.417 228 I N -0.487 120.055 120.570 -0.046 0.000 2.252 228 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 228 I C 2.578 178.732 176.117 0.061 0.000 1.102 228 I CA 1.339 62.638 61.300 -0.002 0.000 1.385 228 I CB -0.476 37.586 38.000 0.102 0.000 1.064 228 I HN 0.205 nan 8.210 nan 0.000 0.414 229 Y N 2.615 122.896 120.300 -0.031 0.000 2.114 229 Y HA -0.332 4.218 4.550 -0.000 0.000 0.282 229 Y C 2.358 178.234 175.900 -0.039 0.000 1.165 229 Y CA 1.762 59.851 58.100 -0.019 0.000 1.148 229 Y CB -0.554 37.894 38.460 -0.021 0.000 0.972 229 Y HN 0.223 nan 8.280 nan 0.000 0.504 230 N N 0.206 118.844 118.700 -0.103 0.000 2.205 230 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 230 N C 1.862 177.248 175.510 -0.208 0.000 1.015 230 N CA 1.745 54.680 53.050 -0.191 0.000 0.862 230 N CB -0.568 37.847 38.487 -0.119 0.000 0.986 230 N HN 0.430 nan 8.380 nan 0.000 0.429 231 L N 0.797 121.901 121.223 -0.198 0.000 2.179 231 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 231 L C 2.080 178.860 176.870 -0.149 0.000 1.096 231 L CA 0.776 55.499 54.840 -0.195 0.000 0.779 231 L CB -0.261 41.648 42.059 -0.250 0.000 0.922 231 L HN 0.145 nan 8.230 nan 0.000 0.443 232 E N -0.079 120.053 120.200 -0.112 0.000 2.031 232 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 232 E C 2.308 178.824 176.600 -0.141 0.000 0.994 232 E CA 0.734 57.093 56.400 -0.067 0.000 0.800 232 E CB -0.039 29.669 29.700 0.012 0.000 0.752 232 E HN 0.286 nan 8.360 nan 0.000 0.447 233 R N 0.832 121.167 120.500 -0.276 0.000 2.136 233 R HA -0.237 4.102 4.340 -0.000 0.000 0.242 233 R C 2.323 178.535 176.300 -0.146 0.000 1.131 233 R CA 1.871 57.817 56.100 -0.257 0.000 0.937 233 R CB -0.644 29.453 30.300 -0.339 0.000 0.863 233 R HN 0.204 nan 8.270 nan 0.000 0.435 234 E N 0.249 120.367 120.200 -0.136 0.000 2.077 234 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 234 E C 1.767 178.324 176.600 -0.071 0.000 0.989 234 E CA 1.546 57.891 56.400 -0.093 0.000 0.800 234 E CB -0.258 29.386 29.700 -0.092 0.000 0.746 234 E HN 0.347 nan 8.360 nan 0.000 0.452 235 A N 0.100 122.870 122.820 -0.082 0.000 2.076 235 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 235 A C 2.060 179.629 177.584 -0.026 0.000 1.160 235 A CA 1.216 53.218 52.037 -0.059 0.000 0.653 235 A CB -0.531 18.423 19.000 -0.076 0.000 0.801 235 A HN 0.362 nan 8.150 nan 0.000 0.455 236 L N -0.781 120.421 121.223 -0.035 0.000 2.131 236 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 236 L C 2.199 179.061 176.870 -0.013 0.000 1.087 236 L CA 1.874 56.703 54.840 -0.019 0.000 0.767 236 L CB -0.323 41.718 42.059 -0.030 0.000 0.917 236 L HN 0.317 nan 8.230 nan 0.000 0.441 237 K N -1.491 118.896 120.400 -0.022 0.000 2.137 237 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 237 K C 1.772 178.372 176.600 -0.001 0.000 1.052 237 K CA 1.239 57.518 56.287 -0.013 0.000 0.961 237 K CB 0.053 32.540 32.500 -0.021 0.000 0.741 237 K HN 0.376 nan 8.250 nan 0.000 0.452 238 S N -0.467 115.235 115.700 0.004 0.000 2.559 238 S HA 0.237 4.706 4.470 -0.000 0.000 0.226 238 S C 0.546 175.178 174.600 0.054 0.000 1.000 238 S CA -0.201 58.013 58.200 0.025 0.000 0.948 238 S CB 0.541 63.755 63.200 0.024 0.000 0.870 238 S HN 0.077 nan 8.310 nan 0.000 0.497 239 K N -0.890 119.538 120.400 0.046 0.000 3.595 239 K HA -0.208 4.112 4.320 -0.000 0.000 0.284 239 K C -0.680 176.010 176.600 0.150 0.000 1.150 239 K CA 1.822 58.152 56.287 0.072 0.000 1.056 239 K CB -1.704 30.832 32.500 0.059 0.000 1.354 239 K HN 0.713 nan 8.250 nan 0.000 0.448 240 Y N -0.747 119.536 120.300 -0.027 0.000 2.401 240 Y HA 0.563 5.113 4.550 -0.000 0.000 0.330 240 Y C -1.441 174.437 175.900 -0.036 0.000 1.071 240 Y CA -1.072 57.009 58.100 -0.032 0.000 1.049 240 Y CB 1.783 40.230 38.460 -0.023 0.000 1.239 240 Y HN -0.215 nan 8.280 nan 0.000 0.437 241 V N 5.646 125.206 119.914 -0.590 0.000 2.760 241 V HA 0.476 4.596 4.120 -0.000 0.000 0.309 241 V C -1.169 174.604 176.094 -0.536 0.000 1.077 241 V CA -0.796 61.236 62.300 -0.446 0.000 0.910 241 V CB 2.172 33.846 31.823 -0.248 0.000 1.008 241 V HN 0.751 nan 8.190 nan 0.000 0.424 242 E N 3.084 123.081 120.200 -0.338 0.000 2.248 242 E HA 0.681 5.031 4.350 -0.000 0.000 0.267 242 E C -1.971 174.636 176.600 0.013 0.000 0.877 242 E CA -0.547 55.736 56.400 -0.195 0.000 0.759 242 E CB 2.080 31.674 29.700 -0.177 0.000 1.182 242 E HN 0.495 nan 8.360 nan 0.000 0.418 243 F N 2.879 122.744 119.950 -0.142 0.000 2.671 243 F HA 0.498 5.025 4.527 -0.000 0.000 0.332 243 F C -0.641 175.123 175.800 -0.061 0.000 1.189 243 F CA -0.477 57.468 58.000 -0.091 0.000 0.988 243 F CB 0.589 39.535 39.000 -0.090 0.000 1.258 243 F HN 0.475 nan 8.300 nan 0.000 0.471 244 K N 4.372 124.436 120.400 -0.560 0.000 2.326 244 K HA 0.292 4.612 4.320 -0.000 0.000 0.275 244 K C 0.106 176.228 176.600 -0.797 0.000 1.018 244 K CA -0.271 55.718 56.287 -0.496 0.000 0.962 244 K CB -0.052 32.262 32.500 -0.309 0.000 0.953 244 K HN 0.793 nan 8.250 nan 0.000 0.475 245 E N 0.893 120.844 120.200 -0.415 0.000 2.708 245 E HA 0.323 4.673 4.350 -0.000 0.000 0.260 245 E C 0.423 176.842 176.600 -0.302 0.000 0.937 245 E CA 0.944 57.174 56.400 -0.283 0.000 0.953 245 E CB 0.133 29.767 29.700 -0.110 0.000 0.915 245 E HN 0.796 nan 8.360 nan 0.000 0.487 246 E N 1.504 121.605 120.200 -0.164 0.000 2.372 246 E HA 0.496 4.846 4.350 -0.000 0.000 0.279 246 E C -0.072 176.582 176.600 0.090 0.000 0.946 246 E CA -0.480 55.897 56.400 -0.037 0.000 0.769 246 E CB 1.326 31.000 29.700 -0.043 0.000 1.230 246 E HN 0.621 nan 8.360 nan 0.000 0.442 247 G N 0.111 108.946 108.800 0.058 0.000 2.474 247 G HA2 0.461 4.421 3.960 -0.000 0.000 0.233 247 G HA3 0.461 4.421 3.960 -0.000 0.000 0.233 247 G C 0.238 175.188 174.900 0.082 0.000 1.278 247 G CA 0.645 45.782 45.100 0.061 0.000 0.861 247 G HN 0.924 nan 8.290 nan 0.000 0.567 248 V N 0.000 119.954 119.914 0.067 0.000 2.409 248 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 248 V CA 0.000 62.337 62.300 0.062 0.000 1.235 248 V CB 0.000 31.862 31.823 0.065 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556