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 2i1w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYMITSKGD EKSDLLRLNM IAGFGEYDME YDDVEPEIVI SIGGDGTFLS DATA SEQUENCE AFHQYEERLD EIAFIGIHTG HLGFYADWRP AEADKLVKLL AKGEYQKVSY DATA SEQUENCE PLLKTTVKYX XXXKEATYLA LNESTVKSSX XPFVVDVVIN DIHFERFRGD DATA SEQUENCE GLCMSTPSGT TAYNKSLGGA LMHPSIEAMQ LTEMASINNR VYRTIGSPLV DATA SEQUENCE FPKHHVVSLQ PVNDKDFQIS VDHLSILHRD VQEIRYEVSA KKIHFARFRS DATA SEQUENCE FPFWRRVHDS FIE 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 K N 2.017 122.386 120.400 -0.052 0.000 2.436 2 K HA 0.357 4.678 4.320 0.001 0.000 0.275 2 K C -1.057 175.465 176.600 -0.129 0.000 0.999 2 K CA 0.541 56.767 56.287 -0.102 0.000 0.980 2 K CB 0.355 32.768 32.500 -0.145 0.000 0.919 2 K HN 0.587 nan 8.250 nan 0.000 0.484 3 Y N -0.400 119.657 120.300 -0.405 0.000 2.638 3 Y HA 0.596 5.146 4.550 0.000 0.000 0.335 3 Y C -1.255 174.217 175.900 -0.712 0.000 1.155 3 Y CA -1.673 56.118 58.100 -0.515 0.000 1.046 3 Y CB 1.182 39.308 38.460 -0.557 0.000 1.303 3 Y HN 0.515 nan 8.280 nan 0.000 0.460 4 M N 1.898 121.067 119.600 -0.718 0.000 2.569 4 M HA 0.778 5.258 4.480 0.001 0.000 0.279 4 M C -2.391 173.791 176.300 -0.198 0.000 1.253 4 M CA -0.831 53.925 55.300 -0.907 0.000 0.867 4 M CB 2.310 34.465 32.600 -0.742 0.000 1.727 4 M HN 0.576 nan 8.290 nan 0.000 0.467 5 I N 1.633 122.257 120.570 0.090 0.000 2.465 5 I HA 0.624 4.795 4.170 0.001 0.000 0.291 5 I C -0.708 175.524 176.117 0.192 0.000 1.014 5 I CA -0.787 60.639 61.300 0.210 0.000 1.093 5 I CB 2.547 40.745 38.000 0.330 0.000 1.267 5 I HN 0.916 nan 8.210 nan 0.000 0.431 6 T N 1.407 116.051 114.554 0.151 0.000 2.779 6 T HA 0.538 4.889 4.350 0.001 0.000 0.280 6 T C -0.147 174.640 174.700 0.145 0.000 0.987 6 T CA -0.788 61.400 62.100 0.145 0.000 0.966 6 T CB 1.558 70.507 68.868 0.135 0.000 0.933 6 T HN 0.621 nan 8.240 nan 0.000 0.442 7 S N 1.917 117.694 115.700 0.129 0.000 2.638 7 S HA 0.396 4.866 4.470 0.001 0.000 0.298 7 S C 1.024 175.689 174.600 0.107 0.000 1.111 7 S CA -1.030 57.244 58.200 0.122 0.000 1.027 7 S CB 1.486 64.752 63.200 0.110 0.000 1.064 7 S HN 0.843 nan 8.310 nan 0.000 0.525 8 K N 0.734 121.198 120.400 0.108 0.000 2.439 8 K HA 0.335 4.656 4.320 0.001 0.000 0.197 8 K C 1.303 177.948 176.600 0.076 0.000 1.041 8 K CA 0.823 57.166 56.287 0.093 0.000 0.970 8 K CB -0.424 32.135 32.500 0.098 0.000 0.773 8 K HN 1.218 nan 8.250 nan 0.000 0.479 9 G N 1.866 110.709 108.800 0.072 0.000 2.211 9 G HA2 -0.226 3.734 3.960 0.001 0.000 0.201 9 G HA3 -0.226 3.734 3.960 0.001 0.000 0.201 9 G C -0.382 174.549 174.900 0.051 0.000 0.997 9 G CA 0.032 45.166 45.100 0.057 0.000 0.652 9 G HN 0.590 nan 8.290 nan 0.000 0.500 10 D N 1.134 121.568 120.400 0.057 0.000 2.357 10 D HA 0.254 4.895 4.640 0.001 0.000 0.242 10 D C 1.491 177.820 176.300 0.047 0.000 1.153 10 D CA 0.313 54.343 54.000 0.050 0.000 0.918 10 D CB 0.658 41.491 40.800 0.056 0.000 1.181 10 D HN 0.563 nan 8.370 nan 0.000 0.435 11 E N 0.956 121.180 120.200 0.039 0.000 2.058 11 E HA -0.321 4.029 4.350 0.001 0.000 0.194 11 E C 1.774 178.397 176.600 0.038 0.000 0.997 11 E CA 1.262 57.682 56.400 0.034 0.000 0.801 11 E CB -0.179 29.536 29.700 0.026 0.000 0.746 11 E HN 0.436 nan 8.360 nan 0.000 0.450 12 K N 1.093 121.517 120.400 0.041 0.000 2.032 12 K HA -0.106 4.214 4.320 0.001 0.000 0.209 12 K C 2.192 178.824 176.600 0.053 0.000 1.048 12 K CA 2.068 58.380 56.287 0.042 0.000 0.927 12 K CB -0.347 32.178 32.500 0.041 0.000 0.712 12 K HN 0.100 nan 8.250 nan 0.000 0.441 13 S N 0.710 116.450 115.700 0.067 0.000 2.406 13 S HA -0.077 4.393 4.470 0.001 0.000 0.228 13 S C 1.215 175.861 174.600 0.076 0.000 1.020 13 S CA 1.242 59.492 58.200 0.083 0.000 0.965 13 S CB -0.330 62.931 63.200 0.101 0.000 0.798 13 S HN 0.398 nan 8.310 nan 0.000 0.488 14 D N 1.749 122.187 120.400 0.062 0.000 2.097 14 D HA -0.053 4.588 4.640 0.001 0.000 0.197 14 D C 1.925 178.254 176.300 0.048 0.000 0.984 14 D CA 0.874 54.907 54.000 0.055 0.000 0.826 14 D CB -0.370 40.456 40.800 0.042 0.000 0.973 14 D HN 0.422 nan 8.370 nan 0.000 0.460 15 L N -0.691 120.555 121.223 0.040 0.000 2.217 15 L HA 0.077 4.418 4.340 0.001 0.000 0.211 15 L C 2.014 178.904 176.870 0.033 0.000 1.107 15 L CA 1.032 55.891 54.840 0.032 0.000 0.783 15 L CB -1.164 40.908 42.059 0.022 0.000 0.919 15 L HN -0.074 nan 8.230 nan 0.000 0.442 16 L N 0.201 121.449 121.223 0.041 0.000 2.046 16 L HA -0.149 4.191 4.340 0.001 0.000 0.208 16 L C 2.902 179.805 176.870 0.054 0.000 1.077 16 L CA 1.759 56.622 54.840 0.040 0.000 0.747 16 L CB -0.652 41.437 42.059 0.049 0.000 0.896 16 L HN 0.445 nan 8.230 nan 0.000 0.432 17 R N -0.697 119.851 120.500 0.080 0.000 2.083 17 R HA -0.174 4.167 4.340 0.001 0.000 0.237 17 R C 2.292 178.659 176.300 0.111 0.000 1.137 17 R CA 1.992 58.162 56.100 0.117 0.000 0.951 17 R CB -0.405 29.969 30.300 0.124 0.000 0.851 17 R HN 0.442 nan 8.270 nan 0.000 0.434 18 L N 0.740 122.003 121.223 0.067 0.000 2.046 18 L HA -0.186 4.155 4.340 0.001 0.000 0.208 18 L C 1.996 178.896 176.870 0.050 0.000 1.077 18 L CA 1.182 56.051 54.840 0.047 0.000 0.747 18 L CB -0.512 41.560 42.059 0.021 0.000 0.896 18 L HN 0.320 nan 8.230 nan 0.000 0.432 19 N N -0.471 118.248 118.700 0.032 0.000 2.409 19 N HA -0.057 4.684 4.740 0.001 0.000 0.179 19 N C 1.870 177.367 175.510 -0.023 0.000 1.032 19 N CA 1.008 54.060 53.050 0.004 0.000 0.898 19 N CB 0.044 38.526 38.487 -0.008 0.000 0.971 19 N HN 0.382 nan 8.380 nan 0.000 0.441 20 M N 0.315 119.911 119.600 -0.006 0.000 2.156 20 M HA -0.001 4.480 4.480 0.001 0.000 0.264 20 M C 1.979 178.319 176.300 0.066 0.000 1.067 20 M CA 1.021 56.273 55.300 -0.081 0.000 1.131 20 M CB -0.150 32.442 32.600 -0.012 0.000 1.368 20 M HN 0.007 nan 8.290 nan 0.000 0.416 21 I N 0.301 121.035 120.570 0.274 0.000 2.163 21 I HA -0.316 3.854 4.170 0.001 0.000 0.243 21 I C 2.684 178.966 176.117 0.274 0.000 1.085 21 I CA 1.511 63.060 61.300 0.415 0.000 1.347 21 I CB -0.501 37.656 38.000 0.262 0.000 1.044 21 I HN 0.268 nan 8.210 nan 0.000 0.408 22 A N 0.671 123.568 122.820 0.129 0.000 1.902 22 A HA -0.128 4.192 4.320 0.001 0.000 0.217 22 A C 2.443 180.063 177.584 0.061 0.000 1.181 22 A CA 1.853 53.940 52.037 0.083 0.000 0.623 22 A CB -1.482 17.540 19.000 0.036 0.000 0.818 22 A HN 0.473 nan 8.150 nan 0.000 0.443 23 G N -1.231 107.558 108.800 -0.018 0.000 2.440 23 G HA2 -0.189 3.771 3.960 0.001 0.000 0.218 23 G HA3 -0.189 3.771 3.960 0.001 0.000 0.218 23 G C 1.261 176.167 174.900 0.010 0.000 1.154 23 G CA 1.124 46.175 45.100 -0.081 0.000 0.767 23 G HN 0.410 nan 8.290 nan 0.000 0.552 24 F N 1.693 121.700 119.950 0.096 0.000 2.365 24 F HA 0.118 4.646 4.527 0.001 0.000 0.300 24 F C 2.764 178.678 175.800 0.190 0.000 1.090 24 F CA 0.330 58.396 58.000 0.110 0.000 1.408 24 F CB -0.612 38.329 39.000 -0.099 0.000 1.060 24 F HN 0.174 nan 8.300 nan 0.000 0.534 25 G N -0.162 108.829 108.800 0.319 0.000 2.470 25 G HA2 -0.200 3.760 3.960 0.001 0.000 0.220 25 G HA3 -0.200 3.760 3.960 0.001 0.000 0.220 25 G C 1.440 176.409 174.900 0.115 0.000 1.121 25 G CA 0.566 45.789 45.100 0.205 0.000 0.766 25 G HN 0.411 nan 8.290 nan 0.000 0.553 26 E N -0.931 119.305 120.200 0.061 0.000 2.427 26 E HA 0.049 4.399 4.350 0.001 0.000 0.196 26 E C -0.032 176.367 176.600 -0.335 0.000 1.028 26 E CA 0.229 56.535 56.400 -0.157 0.000 0.864 26 E CB 0.120 29.656 29.700 -0.273 0.000 0.813 26 E HN 0.576 nan 8.360 nan 0.000 0.514 27 Y N 0.212 120.563 120.300 0.085 0.000 2.699 27 Y HA 0.187 4.737 4.550 0.001 0.000 0.326 27 Y C 0.618 176.568 175.900 0.083 0.000 1.141 27 Y CA -1.172 56.978 58.100 0.084 0.000 1.246 27 Y CB 0.713 39.239 38.460 0.110 0.000 1.426 27 Y HN -0.243 nan 8.280 nan 0.000 0.559 28 D N 2.014 122.573 120.400 0.266 0.000 2.551 28 D HA 0.225 4.865 4.640 0.001 0.000 0.223 28 D C -1.194 175.193 176.300 0.145 0.000 1.144 28 D CA 0.506 54.602 54.000 0.160 0.000 1.025 28 D CB -0.374 40.494 40.800 0.114 0.000 1.085 28 D HN 0.428 nan 8.370 nan 0.000 0.506 29 M N 1.703 121.401 119.600 0.163 0.000 2.371 29 M HA 0.189 4.669 4.480 0.001 0.000 0.287 29 M C -0.943 175.488 176.300 0.219 0.000 1.149 29 M CA -0.625 54.749 55.300 0.123 0.000 0.929 29 M CB 3.371 35.946 32.600 -0.041 0.000 1.683 29 M HN -0.029 nan 8.290 nan 0.000 0.470 30 E N 2.023 122.333 120.200 0.183 0.000 2.176 30 E HA 0.273 4.623 4.350 0.001 0.000 0.267 30 E C -1.882 174.671 176.600 -0.077 0.000 0.893 30 E CA -0.604 55.858 56.400 0.103 0.000 0.761 30 E CB 1.664 31.383 29.700 0.031 0.000 1.133 30 E HN 0.631 nan 8.360 nan 0.000 0.409 31 Y N 4.099 124.244 120.300 -0.259 0.000 2.496 31 Y HA 0.140 4.691 4.550 0.001 0.000 0.334 31 Y C -0.647 175.048 175.900 -0.342 0.000 1.080 31 Y CA 0.516 58.263 58.100 -0.588 0.000 1.355 31 Y CB 0.562 38.768 38.460 -0.422 0.000 1.193 31 Y HN 0.393 nan 8.280 nan 0.000 0.523 32 D N 5.011 125.012 120.400 -0.666 0.000 2.354 32 D HA 0.060 4.700 4.640 0.001 0.000 0.230 32 D C -0.646 175.409 176.300 -0.408 0.000 1.361 32 D CA -0.450 53.352 54.000 -0.329 0.000 0.992 32 D CB 0.660 41.327 40.800 -0.222 0.000 1.409 32 D HN 0.730 nan 8.370 nan 0.000 0.573 33 D N 1.741 122.012 120.400 -0.214 0.000 2.339 33 D HA 0.004 4.645 4.640 0.001 0.000 0.217 33 D C 1.257 177.603 176.300 0.076 0.000 1.050 33 D CA 0.131 54.078 54.000 -0.089 0.000 0.856 33 D CB 0.506 41.351 40.800 0.075 0.000 0.922 33 D HN 0.156 nan 8.370 nan 0.000 0.518 34 V N 0.471 120.393 119.914 0.013 0.000 2.492 34 V HA 0.058 4.178 4.120 0.001 0.000 0.241 34 V C 0.760 176.875 176.094 0.035 0.000 1.041 34 V CA 1.074 63.400 62.300 0.045 0.000 1.057 34 V CB -0.412 31.414 31.823 0.006 0.000 0.711 34 V HN 0.286 nan 8.190 nan 0.000 0.468 35 E N 1.510 121.679 120.200 -0.051 0.000 3.651 35 E HA 0.308 4.658 4.350 0.001 0.000 0.220 35 E C -2.845 173.647 176.600 -0.181 0.000 1.222 35 E CA -1.788 54.558 56.400 -0.089 0.000 1.114 35 E CB 0.619 30.280 29.700 -0.065 0.000 1.278 35 E HN 0.383 nan 8.360 nan 0.000 0.412 36 P HA 0.093 nan 4.420 nan 0.000 0.277 36 P C -0.089 177.010 177.300 -0.335 0.000 1.240 36 P CA -0.190 62.682 63.100 -0.380 0.000 0.798 36 P CB 1.569 32.922 31.700 -0.579 0.000 0.979 37 E N 0.474 120.512 120.200 -0.269 0.000 2.340 37 E HA 0.127 4.478 4.350 0.001 0.000 0.194 37 E C 0.234 176.668 176.600 -0.277 0.000 0.996 37 E CA 0.509 56.774 56.400 -0.226 0.000 0.869 37 E CB 0.220 29.838 29.700 -0.136 0.000 0.835 37 E HN 0.357 nan 8.360 nan 0.000 0.493 38 I N 1.822 122.204 120.570 -0.312 0.000 2.447 38 I HA 0.247 4.418 4.170 0.001 0.000 0.287 38 I C -0.591 175.269 176.117 -0.429 0.000 1.023 38 I CA -0.733 60.365 61.300 -0.337 0.000 1.083 38 I CB 1.859 39.712 38.000 -0.245 0.000 1.245 38 I HN -0.257 nan 8.210 nan 0.000 0.434 39 V N 7.312 126.868 119.914 -0.596 0.000 2.370 39 V HA 0.462 4.582 4.120 0.001 0.000 0.283 39 V C 0.228 176.167 176.094 -0.259 0.000 1.023 39 V CA -0.470 61.490 62.300 -0.567 0.000 0.857 39 V CB 1.991 33.251 31.823 -0.939 0.000 0.985 39 V HN 0.435 nan 8.190 nan 0.000 0.443 40 I N 3.939 124.462 120.570 -0.078 0.000 2.354 40 I HA 0.393 4.563 4.170 0.001 0.000 0.292 40 I C 0.265 176.465 176.117 0.138 0.000 0.989 40 I CA 0.019 61.365 61.300 0.077 0.000 1.188 40 I CB 1.809 39.876 38.000 0.111 0.000 1.342 40 I HN 0.586 nan 8.210 nan 0.000 0.457 41 S N 7.631 123.470 115.700 0.233 0.000 2.433 41 S HA 0.649 5.120 4.470 0.001 0.000 0.310 41 S C -0.660 174.097 174.600 0.262 0.000 1.097 41 S CA -0.528 57.827 58.200 0.259 0.000 1.103 41 S CB 0.429 63.851 63.200 0.370 0.000 0.992 41 S HN 0.447 nan 8.310 nan 0.000 0.469 42 I N 4.600 125.296 120.570 0.209 0.000 2.382 42 I HA 0.571 4.742 4.170 0.001 0.000 0.285 42 I C 1.064 177.295 176.117 0.190 0.000 1.007 42 I CA -0.347 61.072 61.300 0.199 0.000 1.142 42 I CB 1.453 39.550 38.000 0.163 0.000 1.289 42 I HN 0.965 nan 8.210 nan 0.000 0.453 43 G N 3.839 112.772 108.800 0.221 0.000 2.485 43 G HA2 0.223 4.184 3.960 0.001 0.000 0.181 43 G HA3 0.223 4.184 3.960 0.001 0.000 0.181 43 G C 0.209 175.205 174.900 0.161 0.000 0.999 43 G CA -0.149 45.086 45.100 0.225 0.000 0.721 43 G HN 1.239 nan 8.290 nan 0.000 0.486 44 G N -0.437 108.343 108.800 -0.033 0.000 2.333 44 G HA2 0.433 4.394 3.960 0.001 0.000 0.330 44 G HA3 0.433 4.394 3.960 0.001 0.000 0.330 44 G C -0.184 174.680 174.900 -0.060 0.000 1.465 44 G CA 0.532 45.423 45.100 -0.348 0.000 0.996 44 G HN 0.143 nan 8.290 nan 0.000 0.655 45 D N -0.067 120.300 120.400 -0.055 0.000 2.221 45 D HA -0.018 4.622 4.640 0.001 0.000 0.204 45 D C 2.459 178.857 176.300 0.163 0.000 0.982 45 D CA 2.107 56.192 54.000 0.142 0.000 0.857 45 D CB -0.282 40.644 40.800 0.210 0.000 0.934 45 D HN 0.704 nan 8.370 nan 0.000 0.475 46 G N -0.074 108.794 108.800 0.113 0.000 2.418 46 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 46 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 46 G C 1.696 176.672 174.900 0.128 0.000 1.158 46 G CA 1.284 46.451 45.100 0.111 0.000 0.771 46 G HN 0.245 nan 8.290 nan 0.000 0.545 47 T N 0.345 114.980 114.554 0.135 0.000 2.857 47 T HA -0.040 4.311 4.350 0.001 0.000 0.266 47 T C 1.895 176.704 174.700 0.181 0.000 1.048 47 T CA 0.824 63.012 62.100 0.146 0.000 1.139 47 T CB -0.207 68.748 68.868 0.144 0.000 0.874 47 T HN 0.272 nan 8.240 nan 0.000 0.455 48 F N 1.212 121.203 119.950 0.067 0.000 2.206 48 F HA 0.062 4.589 4.527 0.000 0.000 0.298 48 F C 1.905 177.701 175.800 -0.007 0.000 1.090 48 F CA 0.474 58.504 58.000 0.050 0.000 1.323 48 F CB -0.213 38.797 39.000 0.016 0.000 1.028 48 F HN -0.012 nan 8.300 nan 0.000 0.492 49 L N -0.043 121.302 121.223 0.203 0.000 2.012 49 L HA -0.199 4.141 4.340 0.001 0.000 0.210 49 L C 2.496 179.516 176.870 0.250 0.000 1.073 49 L CA 1.981 56.922 54.840 0.169 0.000 0.748 49 L CB -1.269 40.897 42.059 0.179 0.000 0.891 49 L HN 0.092 nan 8.230 nan 0.000 0.431 50 S N -0.714 115.096 115.700 0.183 0.000 2.382 50 S HA -0.149 4.321 4.470 0.001 0.000 0.228 50 S C 2.056 176.725 174.600 0.116 0.000 1.027 50 S CA 1.033 59.326 58.200 0.154 0.000 0.991 50 S CB -0.436 62.824 63.200 0.099 0.000 0.823 50 S HN 0.655 nan 8.310 nan 0.000 0.469 51 A N 1.018 123.893 122.820 0.092 0.000 1.858 51 A HA -0.091 4.229 4.320 0.001 0.000 0.216 51 A C 1.885 179.582 177.584 0.187 0.000 1.190 51 A CA 1.608 53.732 52.037 0.144 0.000 0.617 51 A CB -1.030 18.035 19.000 0.108 0.000 0.827 51 A HN 0.536 nan 8.150 nan 0.000 0.443 52 F N 0.507 120.335 119.950 -0.203 0.000 2.091 52 F HA -0.286 4.241 4.527 0.000 0.000 0.299 52 F C 2.412 178.076 175.800 -0.226 0.000 1.103 52 F CA 2.460 60.229 58.000 -0.385 0.000 1.228 52 F CB -0.392 38.174 39.000 -0.723 0.000 0.984 52 F HN 0.394 nan 8.300 nan 0.000 0.477 53 H N -0.701 118.321 119.070 -0.080 0.000 2.495 53 H HA -0.103 4.453 4.556 0.001 0.000 0.287 53 H C 2.078 177.287 175.328 -0.200 0.000 1.033 53 H CA 1.439 57.392 56.048 -0.158 0.000 1.307 53 H CB -0.283 29.498 29.762 0.032 0.000 1.401 53 H HN 0.393 nan 8.280 nan 0.000 0.555 54 Q N 0.503 120.236 119.800 -0.113 0.000 2.079 54 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 54 Q C 0.570 176.259 176.000 -0.519 0.000 0.974 54 Q CA 1.358 56.954 55.803 -0.345 0.000 0.840 54 Q CB -0.035 28.422 28.738 -0.469 0.000 0.898 54 Q HN 0.395 nan 8.270 nan 0.000 0.430 55 Y N 0.559 120.783 120.300 -0.127 0.000 2.708 55 Y HA 0.194 4.744 4.550 0.000 0.000 0.287 55 Y C 0.749 176.530 175.900 -0.199 0.000 1.145 55 Y CA -0.041 57.979 58.100 -0.134 0.000 1.249 55 Y CB -0.046 38.351 38.460 -0.104 0.000 1.152 55 Y HN 0.347 nan 8.280 nan 0.000 0.532 56 E N -0.887 119.176 120.200 -0.229 0.000 2.347 56 E HA -0.136 4.214 4.350 0.001 0.000 0.196 56 E C 0.891 177.407 176.600 -0.139 0.000 1.008 56 E CA 0.924 57.133 56.400 -0.318 0.000 0.852 56 E CB 0.072 29.493 29.700 -0.465 0.000 0.783 56 E HN 0.242 nan 8.360 nan 0.000 0.505 57 E N 0.933 121.085 120.200 -0.080 0.000 2.435 57 E HA 0.031 4.382 4.350 0.001 0.000 0.195 57 E C 0.915 177.507 176.600 -0.014 0.000 1.029 57 E CA 0.391 56.766 56.400 -0.041 0.000 0.865 57 E CB 0.179 29.857 29.700 -0.037 0.000 0.833 57 E HN 0.275 nan 8.360 nan 0.000 0.510 58 R N 0.261 120.764 120.500 0.005 0.000 2.662 58 R HA 0.310 4.650 4.340 0.001 0.000 0.396 58 R C 1.423 177.734 176.300 0.018 0.000 1.096 58 R CA -0.095 56.010 56.100 0.008 0.000 1.081 58 R CB 0.280 30.584 30.300 0.006 0.000 1.382 58 R HN 0.053 nan 8.270 nan 0.000 0.580 59 L N 0.193 121.440 121.223 0.040 0.000 2.131 59 L HA -0.203 4.138 4.340 0.001 0.000 0.210 59 L C 1.973 178.952 176.870 0.182 0.000 1.092 59 L CA 1.057 55.968 54.840 0.118 0.000 0.759 59 L CB -0.342 41.762 42.059 0.075 0.000 0.903 59 L HN 0.233 nan 8.230 nan 0.000 0.435 60 D N 0.655 121.121 120.400 0.110 0.000 2.191 60 D HA -0.249 4.392 4.640 0.001 0.000 0.190 60 D C 1.770 178.062 176.300 -0.013 0.000 1.007 60 D CA 1.631 55.671 54.000 0.067 0.000 0.865 60 D CB 0.161 40.976 40.800 0.026 0.000 0.929 60 D HN 0.410 nan 8.370 nan 0.000 0.447 61 E N -1.167 119.016 120.200 -0.028 0.000 2.526 61 E HA 0.196 4.546 4.350 0.001 0.000 0.208 61 E C 0.320 176.849 176.600 -0.117 0.000 0.997 61 E CA -0.193 56.161 56.400 -0.078 0.000 0.961 61 E CB 1.502 31.159 29.700 -0.071 0.000 1.030 61 E HN 0.330 nan 8.360 nan 0.000 0.483 62 I N 1.257 121.760 120.570 -0.111 0.000 2.441 62 I HA 0.369 4.539 4.170 0.001 0.000 0.295 62 I C -0.363 175.665 176.117 -0.149 0.000 0.994 62 I CA -0.857 60.306 61.300 -0.229 0.000 1.144 62 I CB 1.859 39.621 38.000 -0.397 0.000 1.314 62 I HN -0.145 nan 8.210 nan 0.000 0.445 63 A N 6.271 128.956 122.820 -0.224 0.000 2.304 63 A HA 0.731 5.052 4.320 0.001 0.000 0.323 63 A C -1.003 176.399 177.584 -0.304 0.000 1.195 63 A CA -0.320 51.634 52.037 -0.138 0.000 0.826 63 A CB 0.385 19.309 19.000 -0.126 0.000 1.184 63 A HN 0.522 nan 8.150 nan 0.000 0.496 64 F N 1.437 121.272 119.950 -0.192 0.000 2.379 64 F HA 0.640 5.167 4.527 0.000 0.000 0.332 64 F C 0.376 176.245 175.800 0.116 0.000 1.096 64 F CA -0.061 57.861 58.000 -0.130 0.000 1.105 64 F CB 1.448 40.285 39.000 -0.272 0.000 1.189 64 F HN 0.337 nan 8.300 nan 0.000 0.515 65 I N 1.401 122.192 120.570 0.368 0.000 2.619 65 I HA 0.540 4.711 4.170 0.001 0.000 0.292 65 I C -0.184 176.255 176.117 0.537 0.000 1.100 65 I CA -0.816 60.759 61.300 0.457 0.000 1.043 65 I CB 2.174 40.341 38.000 0.279 0.000 1.239 65 I HN 0.645 nan 8.210 nan 0.000 0.420 66 G N 5.893 115.042 108.800 0.581 0.000 2.461 66 G HA2 0.815 4.775 3.960 0.001 0.000 0.323 66 G HA3 0.815 4.775 3.960 0.001 0.000 0.323 66 G C -0.983 174.174 174.900 0.429 0.000 1.229 66 G CA -0.477 44.925 45.100 0.503 0.000 0.941 66 G HN 0.460 nan 8.290 nan 0.000 0.477 67 I N 1.010 121.790 120.570 0.351 0.000 2.530 67 I HA 0.482 4.652 4.170 0.001 0.000 0.297 67 I C -0.603 175.712 176.117 0.331 0.000 1.011 67 I CA -0.901 60.595 61.300 0.327 0.000 1.107 67 I CB 2.458 40.600 38.000 0.238 0.000 1.285 67 I HN 0.521 nan 8.210 nan 0.000 0.436 68 H N 2.061 121.219 119.070 0.148 0.000 3.046 68 H HA 0.283 4.839 4.556 0.001 0.000 0.363 68 H C 0.076 175.440 175.328 0.059 0.000 1.203 68 H CA -0.593 55.511 56.048 0.094 0.000 1.169 68 H CB 1.914 31.714 29.762 0.063 0.000 1.851 68 H HN 0.642 nan 8.280 nan 0.000 0.546 69 T N -0.073 114.277 114.554 -0.339 0.000 2.937 69 T HA 0.215 4.566 4.350 0.001 0.000 0.260 69 T C 1.354 175.861 174.700 -0.321 0.000 1.051 69 T CA 0.570 62.517 62.100 -0.255 0.000 1.141 69 T CB -0.078 68.706 68.868 -0.140 0.000 0.879 69 T HN 0.514 nan 8.240 nan 0.000 0.459 70 G N 0.721 109.181 108.800 -0.566 0.000 2.783 70 G HA2 0.216 4.177 3.960 0.001 0.000 0.182 70 G HA3 0.216 4.177 3.960 0.001 0.000 0.182 70 G C -0.385 174.409 174.900 -0.176 0.000 1.516 70 G CA -0.664 44.269 45.100 -0.279 0.000 1.079 70 G HN 0.602 nan 8.290 nan 0.000 0.573 71 H N 0.634 119.611 119.070 -0.155 0.000 3.107 71 H HA 0.038 4.594 4.556 0.001 0.000 0.301 71 H C 1.385 176.669 175.328 -0.074 0.000 0.981 71 H CA -0.105 55.864 56.048 -0.132 0.000 1.443 71 H CB 0.478 30.152 29.762 -0.147 0.000 1.479 71 H HN 0.195 nan 8.280 nan 0.000 0.564 72 L N 5.056 125.953 121.223 -0.543 0.000 2.261 72 L HA -0.151 4.189 4.340 0.001 0.000 0.216 72 L C 1.738 178.390 176.870 -0.363 0.000 1.114 72 L CA 1.106 55.764 54.840 -0.304 0.000 0.777 72 L CB -0.689 41.208 42.059 -0.271 0.000 0.910 72 L HN 1.084 nan 8.230 nan 0.000 0.440 73 G N -0.661 107.571 108.800 -0.947 0.000 2.645 73 G HA2 -0.345 3.615 3.960 0.001 0.000 0.246 73 G HA3 -0.345 3.615 3.960 0.001 0.000 0.246 73 G C 0.016 174.512 174.900 -0.673 0.000 1.322 73 G CA 0.215 44.895 45.100 -0.701 0.000 0.898 73 G HN 0.129 nan 8.290 nan 0.000 0.573 74 F N -1.101 118.746 119.950 -0.171 0.000 2.749 74 F HA 0.384 4.912 4.527 0.001 0.000 0.300 74 F C 1.506 176.986 175.800 -0.533 0.000 1.103 74 F CA 0.366 58.219 58.000 -0.245 0.000 1.342 74 F CB 0.293 39.077 39.000 -0.359 0.000 1.098 74 F HN 0.288 nan 8.300 nan 0.000 0.586 75 Y N 0.154 120.392 120.300 -0.103 0.000 2.706 75 Y HA 0.679 5.230 4.550 0.001 0.000 0.255 75 Y C 0.352 176.085 175.900 -0.279 0.000 1.163 75 Y CA -1.081 56.754 58.100 -0.442 0.000 1.174 75 Y CB 0.073 38.017 38.460 -0.859 0.000 1.200 75 Y HN -0.099 nan 8.280 nan 0.000 0.544 76 A N -0.584 122.275 122.820 0.065 0.000 2.549 76 A HA 0.650 4.971 4.320 0.001 0.000 0.297 76 A C -0.713 177.000 177.584 0.214 0.000 1.061 76 A CA -0.431 51.724 52.037 0.196 0.000 0.690 76 A CB 1.359 20.480 19.000 0.202 0.000 1.287 76 A HN 0.011 nan 8.150 nan 0.000 0.402 77 D N -0.111 120.439 120.400 0.249 0.000 2.556 77 D HA 0.235 4.876 4.640 0.001 0.000 0.237 77 D C -1.304 174.830 176.300 -0.276 0.000 1.296 77 D CA 0.466 54.471 54.000 0.009 0.000 0.807 77 D CB 0.229 41.071 40.800 0.070 0.000 1.084 77 D HN 0.477 nan 8.370 nan 0.000 0.510 78 W N 0.926 122.279 121.300 0.089 0.000 3.022 78 W HA 0.497 5.157 4.660 0.000 0.000 0.335 78 W C 0.057 176.603 176.519 0.044 0.000 1.133 78 W CA -0.869 56.509 57.345 0.055 0.000 1.219 78 W CB 1.290 30.789 29.460 0.066 0.000 1.409 78 W HN -0.446 nan 8.180 nan 0.000 0.507 79 R N 2.366 123.012 120.500 0.242 0.000 2.668 79 R HA 0.370 4.710 4.340 0.001 0.000 0.279 79 R C -1.736 174.654 176.300 0.149 0.000 0.976 79 R CA -1.600 54.586 56.100 0.143 0.000 0.978 79 R CB 1.024 31.357 30.300 0.054 0.000 1.133 79 R HN 0.085 nan 8.270 nan 0.000 0.484 80 P HA -0.308 nan 4.420 nan 0.000 0.218 80 P C 0.950 178.284 177.300 0.057 0.000 1.165 80 P CA 1.998 65.141 63.100 0.071 0.000 0.922 80 P CB 0.033 31.762 31.700 0.049 0.000 0.794 81 A N -0.793 122.057 122.820 0.050 0.000 2.194 81 A HA -0.224 4.097 4.320 0.001 0.000 0.220 81 A C 1.784 179.403 177.584 0.057 0.000 1.162 81 A CA 1.616 53.676 52.037 0.039 0.000 0.674 81 A CB -1.100 17.917 19.000 0.028 0.000 0.789 81 A HN 0.317 nan 8.150 nan 0.000 0.470 82 E N -0.987 119.279 120.200 0.111 0.000 2.481 82 E HA 0.311 4.661 4.350 0.001 0.000 0.198 82 E C 1.847 178.507 176.600 0.100 0.000 1.027 82 E CA 0.292 56.802 56.400 0.184 0.000 0.900 82 E CB 0.123 30.059 29.700 0.393 0.000 0.993 82 E HN 0.591 nan 8.360 nan 0.000 0.482 83 A N 2.352 125.174 122.820 0.003 0.000 1.940 83 A HA -0.234 4.087 4.320 0.001 0.000 0.219 83 A C 1.901 179.346 177.584 -0.232 0.000 1.176 83 A CA 1.852 53.806 52.037 -0.137 0.000 0.631 83 A CB -0.345 18.603 19.000 -0.087 0.000 0.814 83 A HN 0.359 nan 8.150 nan 0.000 0.446 84 D N 0.011 120.321 120.400 -0.150 0.000 2.219 84 D HA -0.164 4.476 4.640 0.001 0.000 0.205 84 D C 1.575 177.766 176.300 -0.182 0.000 0.970 84 D CA 1.438 55.340 54.000 -0.165 0.000 0.851 84 D CB -0.396 40.351 40.800 -0.089 0.000 0.943 84 D HN 0.503 nan 8.370 nan 0.000 0.488 85 K N -0.399 119.916 120.400 -0.142 0.000 2.103 85 K HA -0.000 4.320 4.320 0.001 0.000 0.204 85 K C 2.129 178.528 176.600 -0.335 0.000 1.052 85 K CA 0.460 56.677 56.287 -0.115 0.000 0.945 85 K CB -0.093 32.458 32.500 0.086 0.000 0.722 85 K HN 0.049 nan 8.250 nan 0.000 0.443 86 L N 1.131 121.958 121.223 -0.659 0.000 2.017 86 L HA -0.140 4.200 4.340 0.001 0.000 0.208 86 L C 1.957 178.431 176.870 -0.660 0.000 1.073 86 L CA 1.506 55.683 54.840 -1.106 0.000 0.745 86 L CB -0.503 40.627 42.059 -1.547 0.000 0.894 86 L HN -0.104 nan 8.230 nan 0.000 0.432 87 V N -0.039 119.525 119.914 -0.583 0.000 2.250 87 V HA -0.385 3.735 4.120 0.001 0.000 0.250 87 V C 2.745 178.553 176.094 -0.476 0.000 1.060 87 V CA 2.365 64.247 62.300 -0.696 0.000 1.030 87 V CB -0.671 30.669 31.823 -0.806 0.000 0.643 87 V HN 0.427 nan 8.190 nan 0.000 0.445 88 K N -0.311 119.863 120.400 -0.376 0.000 2.026 88 K HA -0.071 4.249 4.320 0.001 0.000 0.208 88 K C 1.962 178.421 176.600 -0.235 0.000 1.048 88 K CA 1.423 57.525 56.287 -0.308 0.000 0.929 88 K CB -0.574 31.853 32.500 -0.122 0.000 0.713 88 K HN 0.347 nan 8.250 nan 0.000 0.439 89 L N 0.261 121.364 121.223 -0.200 0.000 2.046 89 L HA -0.175 4.165 4.340 0.001 0.000 0.208 89 L C 2.334 179.295 176.870 0.151 0.000 1.077 89 L CA 1.001 55.802 54.840 -0.065 0.000 0.747 89 L CB -0.396 41.505 42.059 -0.262 0.000 0.896 89 L HN 0.206 nan 8.230 nan 0.000 0.432 90 L N -0.351 120.898 121.223 0.043 0.000 2.017 90 L HA -0.233 4.107 4.340 0.001 0.000 0.208 90 L C 2.735 179.696 176.870 0.152 0.000 1.073 90 L CA 1.546 56.554 54.840 0.279 0.000 0.745 90 L CB -0.332 41.823 42.059 0.161 0.000 0.894 90 L HN 0.278 nan 8.230 nan 0.000 0.432 91 A N 0.522 123.311 122.820 -0.051 0.000 1.968 91 A HA -0.208 4.112 4.320 0.001 0.000 0.217 91 A C 2.081 179.599 177.584 -0.109 0.000 1.169 91 A CA 1.607 53.526 52.037 -0.196 0.000 0.638 91 A CB -0.348 18.166 19.000 -0.809 0.000 0.812 91 A HN 0.596 nan 8.150 nan 0.000 0.446 92 K N -1.362 118.999 120.400 -0.066 0.000 2.487 92 K HA 0.303 4.623 4.320 0.001 0.000 0.192 92 K C 0.922 177.559 176.600 0.063 0.000 1.027 92 K CA 0.713 57.013 56.287 0.022 0.000 1.054 92 K CB -0.391 32.131 32.500 0.037 0.000 0.824 92 K HN 0.798 nan 8.250 nan 0.000 0.510 93 G N 1.683 110.553 108.800 0.117 0.000 2.160 93 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 93 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 93 G C -0.342 174.564 174.900 0.011 0.000 1.022 93 G CA 0.256 45.404 45.100 0.079 0.000 0.741 93 G HN 0.543 nan 8.290 nan 0.000 0.508 94 E N -0.043 120.291 120.200 0.224 0.000 2.325 94 E HA 0.442 4.792 4.350 0.001 0.000 0.295 94 E C 0.090 176.833 176.600 0.238 0.000 1.461 94 E CA -0.567 55.953 56.400 0.200 0.000 1.698 94 E CB -0.070 29.788 29.700 0.264 0.000 1.496 94 E HN 0.706 nan 8.360 nan 0.000 0.474 95 Y N -1.732 118.528 120.300 -0.067 0.000 2.615 95 Y HA 0.574 5.124 4.550 0.001 0.000 0.341 95 Y C -1.035 174.766 175.900 -0.165 0.000 1.089 95 Y CA -1.548 56.362 58.100 -0.316 0.000 1.049 95 Y CB 0.935 38.880 38.460 -0.858 0.000 1.296 95 Y HN -0.148 nan 8.280 nan 0.000 0.470 96 Q N 2.018 121.872 119.800 0.090 0.000 2.337 96 Q HA 0.427 4.768 4.340 0.001 0.000 0.266 96 Q C -1.475 174.656 176.000 0.218 0.000 1.023 96 Q CA -0.704 55.153 55.803 0.089 0.000 0.829 96 Q CB 1.830 30.607 28.738 0.066 0.000 1.306 96 Q HN 0.696 nan 8.270 nan 0.000 0.449 97 K N 1.725 122.246 120.400 0.202 0.000 2.270 97 K HA 0.517 4.837 4.320 0.001 0.000 0.276 97 K C -1.052 175.676 176.600 0.213 0.000 1.023 97 K CA -0.431 55.992 56.287 0.227 0.000 0.955 97 K CB 1.131 33.737 32.500 0.176 0.000 0.975 97 K HN 0.432 nan 8.250 nan 0.000 0.471 98 V N 1.494 121.564 119.914 0.259 0.000 2.888 98 V HA 0.250 4.371 4.120 0.001 0.000 0.309 98 V C -0.861 175.404 176.094 0.286 0.000 1.114 98 V CA -0.763 61.684 62.300 0.246 0.000 0.940 98 V CB 2.418 34.363 31.823 0.202 0.000 1.021 98 V HN 0.753 nan 8.190 nan 0.000 0.426 99 S N 2.647 118.498 115.700 0.251 0.000 2.536 99 S HA 0.835 5.305 4.470 0.001 0.000 0.298 99 S C -1.665 173.133 174.600 0.331 0.000 1.083 99 S CA -0.445 57.841 58.200 0.144 0.000 0.995 99 S CB 1.378 64.602 63.200 0.040 0.000 1.058 99 S HN 0.511 nan 8.310 nan 0.000 0.488 100 Y N 1.518 121.824 120.300 0.009 0.000 2.468 100 Y HA 0.510 5.060 4.550 0.000 0.000 0.342 100 Y C -2.427 173.437 175.900 -0.059 0.000 1.021 100 Y CA -2.986 55.102 58.100 -0.019 0.000 1.079 100 Y CB 0.691 39.175 38.460 0.040 0.000 1.226 100 Y HN 0.384 nan 8.280 nan 0.000 0.460 101 P HA 0.311 nan 4.420 nan 0.000 0.272 101 P C -0.690 176.625 177.300 0.025 0.000 1.230 101 P CA -0.024 63.089 63.100 0.023 0.000 0.788 101 P CB 0.944 32.632 31.700 -0.021 0.000 0.949 102 L N 0.415 121.652 121.223 0.023 0.000 2.257 102 L HA 0.630 4.971 4.340 0.001 0.000 0.257 102 L C -0.567 176.328 176.870 0.041 0.000 1.033 102 L CA -1.187 53.673 54.840 0.034 0.000 0.835 102 L CB 1.334 43.445 42.059 0.087 0.000 1.398 102 L HN 0.157 nan 8.230 nan 0.000 0.429 103 L N 1.681 122.943 121.223 0.066 0.000 2.325 103 L HA 0.451 4.792 4.340 0.001 0.000 0.281 103 L C -0.489 176.460 176.870 0.132 0.000 1.004 103 L CA -0.150 54.740 54.840 0.083 0.000 0.823 103 L CB 1.291 43.391 42.059 0.068 0.000 1.236 103 L HN 0.437 nan 8.230 nan 0.000 0.415 104 K N 3.444 123.916 120.400 0.119 0.000 2.201 104 K HA 0.554 4.875 4.320 0.001 0.000 0.278 104 K C -1.093 175.589 176.600 0.137 0.000 1.027 104 K CA -0.281 56.075 56.287 0.116 0.000 0.909 104 K CB 0.883 33.422 32.500 0.066 0.000 1.062 104 K HN 0.735 nan 8.250 nan 0.000 0.465 105 T N 2.719 117.355 114.554 0.136 0.000 2.824 105 T HA 0.286 4.636 4.350 0.001 0.000 0.282 105 T C -0.980 173.722 174.700 0.004 0.000 0.993 105 T CA -0.541 61.588 62.100 0.050 0.000 0.967 105 T CB 1.660 70.618 68.868 0.149 0.000 0.960 105 T HN 0.505 nan 8.240 nan 0.000 0.441 106 T N 2.631 117.107 114.554 -0.131 0.000 2.792 106 T HA 0.544 4.895 4.350 0.001 0.000 0.280 106 T C -0.392 174.180 174.700 -0.213 0.000 0.990 106 T CA -0.560 61.459 62.100 -0.136 0.000 0.960 106 T CB 1.183 69.973 68.868 -0.130 0.000 0.939 106 T HN 0.348 nan 8.240 nan 0.000 0.439 107 V N 4.627 124.421 119.914 -0.200 0.000 2.357 107 V HA 0.435 4.555 4.120 0.001 0.000 0.284 107 V C 0.096 175.896 176.094 -0.490 0.000 1.018 107 V CA -0.900 61.176 62.300 -0.373 0.000 0.841 107 V CB 1.260 32.818 31.823 -0.442 0.000 0.991 107 V HN 0.701 nan 8.190 nan 0.000 0.437 108 K N 3.979 124.082 120.400 -0.495 0.000 2.123 108 K HA 0.674 4.995 4.320 0.001 0.000 0.259 108 K C -1.344 174.922 176.600 -0.557 0.000 0.960 108 K CA -0.498 55.552 56.287 -0.396 0.000 0.872 108 K CB 2.188 34.580 32.500 -0.179 0.000 1.079 108 K HN 0.567 nan 8.250 nan 0.000 0.440 115 E N 0.216 120.543 120.200 0.211 0.000 2.343 115 E HA 0.662 5.012 4.350 0.001 0.000 0.288 115 E C -1.296 175.362 176.600 0.095 0.000 0.907 115 E CA -0.432 56.048 56.400 0.135 0.000 0.792 115 E CB 1.812 31.532 29.700 0.033 0.000 1.275 115 E HN 1.274 nan 8.360 nan 0.000 0.402 116 A N 3.236 126.107 122.820 0.085 0.000 2.318 116 A HA 0.707 5.027 4.320 0.001 0.000 0.324 116 A C -0.596 176.823 177.584 -0.275 0.000 1.170 116 A CA -0.454 51.550 52.037 -0.055 0.000 0.810 116 A CB 1.972 21.078 19.000 0.178 0.000 1.198 116 A HN 0.469 nan 8.150 nan 0.000 0.484 117 T N 1.863 116.133 114.554 -0.473 0.000 2.841 117 T HA 0.663 5.013 4.350 0.001 0.000 0.283 117 T C -1.590 172.738 174.700 -0.619 0.000 1.000 117 T CA 0.081 61.951 62.100 -0.383 0.000 0.977 117 T CB 0.466 69.226 68.868 -0.181 0.000 0.979 117 T HN 0.426 nan 8.240 nan 0.000 0.446 118 Y N 1.565 121.891 120.300 0.043 0.000 2.470 118 Y HA 0.558 5.109 4.550 0.001 0.000 0.341 118 Y C -0.402 175.567 175.900 0.115 0.000 1.021 118 Y CA -1.044 57.108 58.100 0.086 0.000 1.025 118 Y CB 1.408 39.924 38.460 0.094 0.000 1.266 118 Y HN 0.378 nan 8.280 nan 0.000 0.448 119 L N 2.960 124.369 121.223 0.310 0.000 2.309 119 L HA 0.864 5.204 4.340 0.001 0.000 0.282 119 L C -0.219 176.893 176.870 0.404 0.000 1.036 119 L CA -0.810 54.207 54.840 0.295 0.000 0.806 119 L CB 1.403 43.609 42.059 0.245 0.000 1.220 119 L HN 0.835 nan 8.230 nan 0.000 0.429 120 A N 2.602 125.599 122.820 0.294 0.000 2.350 120 A HA 0.475 4.796 4.320 0.001 0.000 0.324 120 A C 0.025 177.619 177.584 0.016 0.000 1.118 120 A CA -0.501 51.672 52.037 0.225 0.000 0.783 120 A CB 1.573 20.666 19.000 0.156 0.000 1.236 120 A HN 0.689 nan 8.150 nan 0.000 0.457 121 L N 2.180 123.263 121.223 -0.234 0.000 2.127 121 L HA 0.101 4.442 4.340 0.001 0.000 0.203 121 L C 1.389 178.180 176.870 -0.133 0.000 1.080 121 L CA 2.111 56.656 54.840 -0.492 0.000 0.768 121 L CB -0.682 40.809 42.059 -0.947 0.000 0.924 121 L HN 0.877 nan 8.230 nan 0.000 0.444 122 N N -1.435 117.248 118.700 -0.028 0.000 2.622 122 N HA 0.079 4.819 4.740 0.001 0.000 0.213 122 N C -0.305 175.221 175.510 0.026 0.000 1.037 122 N CA 0.499 53.574 53.050 0.040 0.000 0.999 122 N CB 0.441 38.981 38.487 0.090 0.000 1.342 122 N HN 0.311 nan 8.380 nan 0.000 0.465 123 E N -0.064 120.161 120.200 0.041 0.000 2.439 123 E HA 0.316 4.666 4.350 0.001 0.000 0.279 123 E C -1.712 174.913 176.600 0.042 0.000 1.077 123 E CA -0.673 55.742 56.400 0.025 0.000 0.849 123 E CB 1.620 31.343 29.700 0.038 0.000 1.408 123 E HN -0.073 nan 8.360 nan 0.000 0.457 124 S N 0.055 115.765 115.700 0.017 0.000 2.614 124 S HA 0.612 5.082 4.470 0.001 0.000 0.288 124 S C -1.126 173.499 174.600 0.042 0.000 1.137 124 S CA 0.005 58.245 58.200 0.067 0.000 0.992 124 S CB 0.988 64.312 63.200 0.207 0.000 1.026 124 S HN 0.717 nan 8.310 nan 0.000 0.486 125 T N 0.772 115.364 114.554 0.062 0.000 2.912 125 T HA 0.823 5.173 4.350 0.001 0.000 0.288 125 T C -0.914 173.817 174.700 0.052 0.000 1.030 125 T CA -0.706 61.426 62.100 0.053 0.000 1.020 125 T CB 1.393 70.303 68.868 0.071 0.000 1.056 125 T HN 0.417 nan 8.240 nan 0.000 0.480 126 V N 2.274 122.195 119.914 0.011 0.000 2.483 126 V HA 0.618 4.739 4.120 0.001 0.000 0.297 126 V C -0.328 175.608 176.094 -0.264 0.000 1.027 126 V CA -0.851 61.444 62.300 -0.008 0.000 0.855 126 V CB 1.359 33.235 31.823 0.088 0.000 0.995 126 V HN 0.975 nan 8.190 nan 0.000 0.424 127 K N 1.835 122.133 120.400 -0.169 0.000 2.444 127 K HA 0.610 4.931 4.320 0.001 0.000 0.252 127 K C 0.709 177.323 176.600 0.023 0.000 0.993 127 K CA -0.633 55.459 56.287 -0.326 0.000 0.847 127 K CB 2.395 34.813 32.500 -0.136 0.000 1.340 127 K HN 0.452 nan 8.250 nan 0.000 0.446 128 S N 0.141 115.879 115.700 0.063 0.000 2.339 128 S HA 0.078 4.548 4.470 0.001 0.000 0.213 128 S C 0.241 174.882 174.600 0.068 0.000 1.033 128 S CA 1.305 59.619 58.200 0.191 0.000 0.950 128 S CB 0.017 63.361 63.200 0.240 0.000 0.893 128 S HN 0.796 nan 8.310 nan 0.000 0.492 133 F N 2.271 122.248 119.950 0.045 0.000 2.406 133 F HA 0.492 5.019 4.527 0.000 0.000 0.358 133 F C -0.621 175.276 175.800 0.161 0.000 1.161 133 F CA -0.604 57.489 58.000 0.156 0.000 1.185 133 F CB 0.681 39.822 39.000 0.235 0.000 1.421 133 F HN -0.125 nan 8.300 nan 0.000 0.576 134 V N 7.056 126.859 119.914 -0.184 0.000 2.417 134 V HA 0.575 4.695 4.120 0.001 0.000 0.291 134 V C -0.744 175.230 176.094 -0.201 0.000 1.024 134 V CA -0.838 61.352 62.300 -0.183 0.000 0.861 134 V CB 1.466 33.245 31.823 -0.074 0.000 0.985 134 V HN 0.481 nan 8.190 nan 0.000 0.436 135 V N 3.887 123.706 119.914 -0.159 0.000 2.808 135 V HA 0.533 4.653 4.120 0.001 0.000 0.308 135 V C -1.151 174.977 176.094 0.057 0.000 1.099 135 V CA -0.538 61.686 62.300 -0.127 0.000 0.920 135 V CB 2.350 33.947 31.823 -0.377 0.000 1.014 135 V HN 0.886 nan 8.190 nan 0.000 0.425 136 D N 4.328 124.774 120.400 0.077 0.000 2.312 136 D HA 0.361 5.001 4.640 0.001 0.000 0.252 136 D C -0.388 175.962 176.300 0.082 0.000 1.150 136 D CA 0.298 54.388 54.000 0.149 0.000 0.870 136 D CB 1.891 42.809 40.800 0.196 0.000 1.153 136 D HN 0.362 nan 8.370 nan 0.000 0.457 137 V N 3.608 123.565 119.914 0.073 0.000 2.350 137 V HA 0.274 4.394 4.120 0.001 0.000 0.276 137 V C 0.280 176.399 176.094 0.042 0.000 1.028 137 V CA -0.667 61.667 62.300 0.058 0.000 0.860 137 V CB 1.698 33.599 31.823 0.130 0.000 0.990 137 V HN 0.214 nan 8.190 nan 0.000 0.453 138 V N 6.850 126.782 119.914 0.030 0.000 2.487 138 V HA 0.544 4.664 4.120 0.001 0.000 0.298 138 V C -0.285 175.808 176.094 -0.002 0.000 1.028 138 V CA -0.423 61.903 62.300 0.044 0.000 0.860 138 V CB 1.954 33.806 31.823 0.049 0.000 0.991 138 V HN 0.692 nan 8.190 nan 0.000 0.427 139 I N 4.607 125.190 120.570 0.022 0.000 2.418 139 I HA 0.456 4.627 4.170 0.001 0.000 0.287 139 I C 0.082 176.184 176.117 -0.026 0.000 1.008 139 I CA -0.637 60.641 61.300 -0.037 0.000 1.104 139 I CB 1.662 39.645 38.000 -0.028 0.000 1.264 139 I HN 0.644 nan 8.210 nan 0.000 0.438 140 N N 5.306 123.959 118.700 -0.078 0.000 2.714 140 N HA -0.223 4.517 4.740 0.001 0.000 0.252 140 N C -0.253 175.235 175.510 -0.038 0.000 1.014 140 N CA 1.239 54.236 53.050 -0.089 0.000 0.735 140 N CB -0.891 37.497 38.487 -0.165 0.000 0.924 140 N HN 0.785 nan 8.380 nan 0.000 0.540 141 D N -2.343 118.045 120.400 -0.020 0.000 3.028 141 D HA -0.203 4.438 4.640 0.001 0.000 0.207 141 D C 0.030 176.353 176.300 0.037 0.000 1.100 141 D CA 1.097 55.099 54.000 0.005 0.000 0.995 141 D CB -1.178 39.620 40.800 -0.003 0.000 1.108 141 D HN 0.600 nan 8.370 nan 0.000 0.421 142 I N 0.763 121.368 120.570 0.058 0.000 2.433 142 I HA 0.179 4.349 4.170 0.001 0.000 0.292 142 I C 0.763 176.976 176.117 0.159 0.000 1.001 142 I CA -1.061 60.302 61.300 0.104 0.000 1.119 142 I CB 1.545 39.605 38.000 0.101 0.000 1.289 142 I HN -0.113 nan 8.210 nan 0.000 0.438 143 H N 4.887 124.010 119.070 0.089 0.000 3.107 143 H HA -0.071 4.485 4.556 0.001 0.000 0.301 143 H C -0.190 175.241 175.328 0.171 0.000 0.981 143 H CA 0.766 56.880 56.048 0.109 0.000 1.443 143 H CB 0.551 30.351 29.762 0.062 0.000 1.479 143 H HN 0.531 nan 8.280 nan 0.000 0.564 144 F N 3.695 123.399 119.950 -0.411 0.000 2.399 144 F HA 0.218 4.746 4.527 0.001 0.000 0.282 144 F C 0.149 175.730 175.800 -0.365 0.000 1.027 144 F CA 0.776 58.624 58.000 -0.252 0.000 1.333 144 F CB 0.495 39.448 39.000 -0.079 0.000 1.132 144 F HN 0.772 nan 8.300 nan 0.000 0.590 145 E N 0.026 119.968 120.200 -0.431 0.000 2.430 145 E HA 0.283 4.634 4.350 0.001 0.000 0.279 145 E C -1.294 175.291 176.600 -0.025 0.000 1.003 145 E CA -1.108 55.155 56.400 -0.229 0.000 0.801 145 E CB 1.689 31.391 29.700 0.003 0.000 1.313 145 E HN 0.111 nan 8.360 nan 0.000 0.459 146 R N 2.021 122.642 120.500 0.200 0.000 2.275 146 R HA 0.337 4.677 4.340 0.001 0.000 0.326 146 R C -1.568 174.941 176.300 0.348 0.000 0.973 146 R CA -0.537 55.754 56.100 0.319 0.000 0.854 146 R CB 0.565 31.076 30.300 0.353 0.000 1.156 146 R HN 0.549 nan 8.270 nan 0.000 0.487 147 F N 3.870 123.898 119.950 0.129 0.000 2.404 147 F HA 0.427 4.955 4.527 0.001 0.000 0.345 147 F C -0.390 175.376 175.800 -0.057 0.000 1.110 147 F CA -0.497 57.553 58.000 0.082 0.000 1.130 147 F CB 0.820 39.881 39.000 0.101 0.000 1.129 147 F HN 0.422 nan 8.300 nan 0.000 0.500 148 R N 4.708 124.798 120.500 -0.683 0.000 2.532 148 R HA 0.709 5.050 4.340 0.001 0.000 0.297 148 R C -0.776 175.053 176.300 -0.786 0.000 0.984 148 R CA -0.345 55.343 56.100 -0.687 0.000 0.884 148 R CB 1.439 31.069 30.300 -1.118 0.000 1.182 148 R HN 0.985 nan 8.270 nan 0.000 0.442 149 G N 1.979 110.625 108.800 -0.257 0.000 2.356 149 G HA2 -0.009 3.951 3.960 0.001 0.000 0.281 149 G HA3 -0.009 3.951 3.960 0.001 0.000 0.281 149 G C -0.759 174.349 174.900 0.348 0.000 1.246 149 G CA -0.388 44.679 45.100 -0.056 0.000 0.889 149 G HN 0.470 nan 8.290 nan 0.000 0.486 150 D N -0.178 120.387 120.400 0.275 0.000 2.137 150 D HA 0.393 5.034 4.640 0.001 0.000 0.202 150 D C 1.303 177.542 176.300 -0.102 0.000 0.970 150 D CA 2.159 56.230 54.000 0.117 0.000 0.837 150 D CB 0.333 41.182 40.800 0.081 0.000 0.981 150 D HN 0.954 nan 8.370 nan 0.000 0.475 151 G N -1.391 107.385 108.800 -0.040 0.000 2.321 151 G HA2 0.484 4.444 3.960 0.001 0.000 0.296 151 G HA3 0.484 4.444 3.960 0.001 0.000 0.296 151 G C -1.966 172.766 174.900 -0.280 0.000 1.287 151 G CA -0.817 43.974 45.100 -0.515 0.000 0.846 151 G HN 0.049 nan 8.290 nan 0.000 0.508 152 L N -0.794 120.262 121.223 -0.279 0.000 2.393 152 L HA 0.744 5.084 4.340 0.001 0.000 0.260 152 L C -0.825 175.973 176.870 -0.120 0.000 1.002 152 L CA -0.892 53.819 54.840 -0.216 0.000 0.818 152 L CB 2.568 44.497 42.059 -0.218 0.000 1.369 152 L HN 0.761 nan 8.230 nan 0.000 0.412 153 C N 3.228 122.446 119.300 -0.136 0.000 2.397 153 C HA 0.753 5.214 4.460 0.001 0.000 0.325 153 C C -0.567 174.302 174.990 -0.202 0.000 1.201 153 C CA -0.534 58.415 59.018 -0.115 0.000 1.377 153 C CB 1.124 28.817 27.740 -0.079 0.000 2.038 153 C HN 0.796 nan 8.230 nan 0.000 0.457 154 M N 5.421 124.831 119.600 -0.318 0.000 2.167 154 M HA 0.556 5.036 4.480 0.001 0.000 0.333 154 M C -0.222 175.941 176.300 -0.229 0.000 1.030 154 M CA 0.408 55.460 55.300 -0.414 0.000 0.963 154 M CB 1.396 33.395 32.600 -1.002 0.000 1.589 154 M HN 0.738 nan 8.290 nan 0.000 0.431 155 S N 2.654 118.268 115.700 -0.143 0.000 2.501 155 S HA 0.780 5.251 4.470 0.001 0.000 0.301 155 S C -0.218 174.338 174.600 -0.074 0.000 1.096 155 S CA -0.548 57.602 58.200 -0.083 0.000 1.063 155 S CB 0.827 63.985 63.200 -0.069 0.000 1.042 155 S HN 0.845 nan 8.310 nan 0.000 0.494 156 T N 3.097 117.617 114.554 -0.057 0.000 2.813 156 T HA 0.339 4.689 4.350 0.001 0.000 0.297 156 T C -1.946 172.690 174.700 -0.106 0.000 1.036 156 T CA -1.153 60.908 62.100 -0.064 0.000 1.044 156 T CB 0.149 68.990 68.868 -0.044 0.000 0.993 156 T HN 0.349 nan 8.240 nan 0.000 0.535 157 P HA -0.164 nan 4.420 nan 0.000 0.214 157 P C 2.030 179.137 177.300 -0.321 0.000 1.163 157 P CA 1.813 64.766 63.100 -0.245 0.000 0.889 157 P CB -0.196 31.321 31.700 -0.305 0.000 0.790 158 S N -1.114 114.397 115.700 -0.314 0.000 2.402 158 S HA -0.065 4.406 4.470 0.001 0.000 0.229 158 S C 2.267 176.767 174.600 -0.167 0.000 1.021 158 S CA 1.293 59.315 58.200 -0.296 0.000 0.974 158 S CB -1.929 61.245 63.200 -0.043 0.000 0.800 158 S HN 0.223 nan 8.310 nan 0.000 0.484 159 G N 1.821 110.580 108.800 -0.070 0.000 2.679 159 G HA2 -0.028 3.932 3.960 0.001 0.000 0.212 159 G HA3 -0.028 3.932 3.960 0.001 0.000 0.212 159 G C 1.439 176.302 174.900 -0.062 0.000 1.137 159 G CA 1.048 46.134 45.100 -0.024 0.000 0.787 159 G HN 0.705 nan 8.290 nan 0.000 0.534 160 T N -1.070 113.413 114.554 -0.119 0.000 3.007 160 T HA -0.152 4.198 4.350 0.001 0.000 0.270 160 T C 2.307 176.942 174.700 -0.109 0.000 1.107 160 T CA 1.827 63.864 62.100 -0.105 0.000 1.118 160 T CB -0.599 68.205 68.868 -0.106 0.000 0.889 160 T HN 0.313 nan 8.240 nan 0.000 0.506 161 T N -1.107 113.352 114.554 -0.158 0.000 3.088 161 T HA 0.561 4.912 4.350 0.001 0.000 0.259 161 T C 1.443 176.183 174.700 0.068 0.000 1.122 161 T CA 0.221 62.254 62.100 -0.113 0.000 1.095 161 T CB -0.223 68.412 68.868 -0.389 0.000 0.930 161 T HN 0.582 nan 8.240 nan 0.000 0.508 162 A N 0.798 123.650 122.820 0.054 0.000 3.770 162 A HA 0.514 4.835 4.320 0.001 0.000 0.186 162 A C 1.569 179.253 177.584 0.165 0.000 1.796 162 A CA -0.155 51.966 52.037 0.140 0.000 1.822 162 A CB -1.149 17.933 19.000 0.136 0.000 1.392 162 A HN 0.204 nan 8.150 nan 0.000 0.461 163 Y N 1.218 121.527 120.300 0.015 0.000 2.224 163 Y HA -0.206 4.344 4.550 0.001 0.000 0.289 163 Y C 2.319 178.207 175.900 -0.020 0.000 1.146 163 Y CA 1.987 60.089 58.100 0.003 0.000 1.182 163 Y CB -0.870 37.589 38.460 -0.001 0.000 0.983 163 Y HN 0.709 nan 8.280 nan 0.000 0.524 164 N N 0.363 119.050 118.700 -0.022 0.000 2.060 164 N HA -0.293 4.448 4.740 0.001 0.000 0.195 164 N C 2.041 177.473 175.510 -0.130 0.000 1.028 164 N CA 2.196 55.178 53.050 -0.114 0.000 0.861 164 N CB -0.373 38.070 38.487 -0.073 0.000 1.029 164 N HN 0.380 nan 8.380 nan 0.000 0.428 165 K N -0.213 120.129 120.400 -0.097 0.000 2.026 165 K HA -0.064 4.257 4.320 0.001 0.000 0.208 165 K C 1.836 178.361 176.600 -0.124 0.000 1.048 165 K CA 1.645 57.854 56.287 -0.130 0.000 0.929 165 K CB -0.185 32.209 32.500 -0.178 0.000 0.713 165 K HN 0.161 nan 8.250 nan 0.000 0.439 166 S N 1.104 116.751 115.700 -0.089 0.000 2.440 166 S HA -0.087 4.383 4.470 0.001 0.000 0.238 166 S C 1.519 176.032 174.600 -0.147 0.000 1.010 166 S CA 0.940 59.092 58.200 -0.079 0.000 0.972 166 S CB -0.111 63.091 63.200 0.003 0.000 0.774 166 S HN 0.304 nan 8.310 nan 0.000 0.501 167 L N 0.392 121.478 121.223 -0.228 0.000 2.611 167 L HA 0.263 4.604 4.340 0.001 0.000 0.229 167 L C 1.656 178.451 176.870 -0.125 0.000 1.137 167 L CA 0.341 55.053 54.840 -0.212 0.000 0.901 167 L CB -0.333 41.540 42.059 -0.310 0.000 1.098 167 L HN 0.482 nan 8.230 nan 0.000 0.456 168 G N -0.256 108.479 108.800 -0.108 0.000 2.176 168 G HA2 -0.214 3.747 3.960 0.001 0.000 0.232 168 G HA3 -0.214 3.747 3.960 0.001 0.000 0.232 168 G C 0.607 175.460 174.900 -0.077 0.000 0.986 168 G CA -0.285 44.767 45.100 -0.079 0.000 0.643 168 G HN 0.495 nan 8.290 nan 0.000 0.522 169 G N 0.438 109.182 108.800 -0.093 0.000 2.491 169 G HA2 0.610 4.571 3.960 0.001 0.000 0.238 169 G HA3 0.610 4.571 3.960 0.001 0.000 0.238 169 G C 0.740 175.596 174.900 -0.073 0.000 1.277 169 G CA 0.737 45.788 45.100 -0.083 0.000 0.851 169 G HN 1.641 nan 8.290 nan 0.000 0.573 170 A N 1.540 124.328 122.820 -0.055 0.000 2.511 170 A HA 0.398 4.718 4.320 0.001 0.000 0.242 170 A C 0.629 178.205 177.584 -0.012 0.000 1.069 170 A CA -0.144 51.877 52.037 -0.028 0.000 0.763 170 A CB 0.061 19.050 19.000 -0.018 0.000 1.001 170 A HN 0.669 nan 8.150 nan 0.000 0.498 171 L N 2.985 124.231 121.223 0.038 0.000 2.319 171 L HA 0.340 4.680 4.340 0.001 0.000 0.280 171 L C 0.086 177.080 176.870 0.206 0.000 1.099 171 L CA 0.273 55.171 54.840 0.097 0.000 0.828 171 L CB 0.456 42.612 42.059 0.161 0.000 1.150 171 L HN 0.703 nan 8.230 nan 0.000 0.442 172 M N 2.659 122.308 119.600 0.081 0.000 2.383 172 M HA 0.345 4.826 4.480 0.001 0.000 0.325 172 M C -0.114 176.053 176.300 -0.222 0.000 1.092 172 M CA -0.721 54.601 55.300 0.037 0.000 0.961 172 M CB 1.976 34.537 32.600 -0.065 0.000 1.672 172 M HN 0.450 nan 8.290 nan 0.000 0.438 173 H N 5.248 124.153 119.070 -0.275 0.000 3.034 173 H HA 0.051 4.607 4.556 0.000 0.000 0.324 173 H C -1.705 173.157 175.328 -0.777 0.000 1.015 173 H CA -0.277 55.302 56.048 -0.782 0.000 1.429 173 H CB 1.059 30.625 29.762 -0.326 0.000 1.429 173 H HN 0.408 nan 8.280 nan 0.000 0.585 174 P HA -0.103 nan 4.420 nan 0.000 0.234 174 P C 1.106 177.963 177.300 -0.737 0.000 1.167 174 P CA 0.820 63.192 63.100 -1.214 0.000 0.763 174 P CB 0.091 30.637 31.700 -1.924 0.000 0.835 175 S N -1.120 114.406 115.700 -0.290 0.000 2.496 175 S HA 0.036 4.506 4.470 0.001 0.000 0.224 175 S C 0.973 175.546 174.600 -0.044 0.000 0.996 175 S CA -0.122 58.053 58.200 -0.042 0.000 0.927 175 S CB -0.963 62.308 63.200 0.118 0.000 0.774 175 S HN 0.044 nan 8.310 nan 0.000 0.524 176 I N 2.339 122.866 120.570 -0.072 0.000 2.496 176 I HA 0.162 4.332 4.170 0.001 0.000 0.285 176 I C 0.210 176.283 176.117 -0.074 0.000 1.080 176 I CA -0.097 61.168 61.300 -0.058 0.000 1.404 176 I CB 0.682 38.651 38.000 -0.050 0.000 1.403 176 I HN 0.143 nan 8.210 nan 0.000 0.539 177 E N 5.954 126.122 120.200 -0.054 0.000 1.941 177 E HA 0.550 4.900 4.350 0.001 0.000 0.275 177 E C -0.509 176.053 176.600 -0.063 0.000 1.113 177 E CA -0.162 56.205 56.400 -0.055 0.000 0.878 177 E CB 0.650 30.323 29.700 -0.046 0.000 1.070 177 E HN 0.692 nan 8.360 nan 0.000 0.399 178 A N 3.173 125.956 122.820 -0.061 0.000 2.586 178 A HA 0.748 5.068 4.320 0.001 0.000 0.290 178 A C -1.228 176.339 177.584 -0.028 0.000 1.086 178 A CA -0.974 51.036 52.037 -0.046 0.000 0.665 178 A CB 1.185 20.148 19.000 -0.062 0.000 1.279 178 A HN 0.491 nan 8.150 nan 0.000 0.423 179 M N -0.446 119.167 119.600 0.020 0.000 2.550 179 M HA 0.791 5.271 4.480 0.001 0.000 0.292 179 M C -0.975 175.367 176.300 0.071 0.000 1.221 179 M CA -0.497 54.816 55.300 0.021 0.000 0.873 179 M CB 2.180 34.788 32.600 0.013 0.000 1.727 179 M HN 0.687 nan 8.290 nan 0.000 0.459 180 Q N 2.309 122.113 119.800 0.006 0.000 2.310 180 Q HA 0.626 4.967 4.340 0.001 0.000 0.270 180 Q C -2.239 173.747 176.000 -0.024 0.000 1.025 180 Q CA -0.876 54.922 55.803 -0.008 0.000 0.772 180 Q CB 2.535 31.238 28.738 -0.059 0.000 1.253 180 Q HN 0.865 nan 8.270 nan 0.000 0.450 181 L N 4.025 125.268 121.223 0.034 0.000 2.282 181 L HA 0.614 4.954 4.340 0.001 0.000 0.288 181 L C -0.873 175.975 176.870 -0.037 0.000 1.033 181 L CA 0.211 55.046 54.840 -0.008 0.000 0.807 181 L CB 1.668 43.793 42.059 0.110 0.000 1.209 181 L HN 0.755 nan 8.230 nan 0.000 0.423 182 T N 0.769 115.275 114.554 -0.080 0.000 2.908 182 T HA 0.649 5.000 4.350 0.001 0.000 0.290 182 T C -0.425 174.229 174.700 -0.077 0.000 1.034 182 T CA -0.926 61.130 62.100 -0.073 0.000 1.010 182 T CB 1.450 70.252 68.868 -0.110 0.000 1.068 182 T HN 0.621 nan 8.240 nan 0.000 0.481 183 E N 1.443 121.637 120.200 -0.009 0.000 2.242 183 E HA 0.481 4.831 4.350 0.001 0.000 0.275 183 E C -0.587 176.055 176.600 0.070 0.000 1.002 183 E CA -0.738 55.708 56.400 0.076 0.000 0.841 183 E CB 1.452 31.332 29.700 0.301 0.000 1.109 183 E HN 0.600 nan 8.360 nan 0.000 0.394 184 M N 1.651 121.332 119.600 0.135 0.000 2.072 184 M HA 0.454 4.935 4.480 0.001 0.000 0.331 184 M C -0.229 176.207 176.300 0.227 0.000 1.004 184 M CA -0.727 54.638 55.300 0.109 0.000 0.952 184 M CB 1.495 34.122 32.600 0.045 0.000 1.511 184 M HN 0.689 nan 8.290 nan 0.000 0.422 185 A N 2.079 124.980 122.820 0.136 0.000 2.610 185 A HA -0.140 4.181 4.320 0.001 0.000 0.299 185 A C 0.456 178.064 177.584 0.040 0.000 1.487 185 A CA 0.761 52.848 52.037 0.083 0.000 0.743 185 A CB -1.807 17.230 19.000 0.061 0.000 1.070 185 A HN 0.879 nan 8.150 nan 0.000 0.439 186 S N -0.790 114.933 115.700 0.039 0.000 2.537 186 S HA 0.370 4.840 4.470 0.001 0.000 0.286 186 S C 1.598 176.091 174.600 -0.178 0.000 1.299 186 S CA 0.042 58.090 58.200 -0.253 0.000 1.067 186 S CB -0.037 63.118 63.200 -0.075 0.000 0.864 186 S HN 0.516 nan 8.310 nan 0.000 0.494 187 I N 3.462 123.878 120.570 -0.256 0.000 2.315 187 I HA -0.129 4.042 4.170 0.001 0.000 0.248 187 I C 1.177 177.264 176.117 -0.051 0.000 1.117 187 I CA 0.635 61.862 61.300 -0.121 0.000 1.404 187 I CB -0.651 37.275 38.000 -0.124 0.000 1.071 187 I HN 0.810 nan 8.210 nan 0.000 0.419 188 N N 2.738 121.406 118.700 -0.053 0.000 2.667 188 N HA -0.192 4.548 4.740 0.001 0.000 0.263 188 N C -0.390 175.138 175.510 0.030 0.000 1.038 188 N CA 0.643 53.697 53.050 0.008 0.000 0.749 188 N CB -0.986 37.507 38.487 0.010 0.000 0.892 188 N HN 0.665 nan 8.380 nan 0.000 0.546 189 N N -0.657 118.079 118.700 0.060 0.000 2.776 189 N HA 0.354 5.095 4.740 0.001 0.000 0.319 189 N C 1.121 176.644 175.510 0.022 0.000 1.316 189 N CA -0.373 52.704 53.050 0.044 0.000 0.890 189 N CB 0.141 38.661 38.487 0.056 0.000 1.165 189 N HN 0.179 nan 8.380 nan 0.000 0.596 190 R N -0.911 119.586 120.500 -0.005 0.000 2.096 190 R HA -0.078 4.262 4.340 0.001 0.000 0.240 190 R C 1.368 177.620 176.300 -0.081 0.000 1.139 190 R CA 1.784 57.864 56.100 -0.034 0.000 0.952 190 R CB -0.539 29.739 30.300 -0.036 0.000 0.854 190 R HN 0.448 nan 8.270 nan 0.000 0.436 191 V N -0.670 119.157 119.914 -0.144 0.000 2.719 191 V HA -0.132 3.988 4.120 0.001 0.000 0.252 191 V C 0.296 176.092 176.094 -0.497 0.000 1.065 191 V CA 1.208 63.288 62.300 -0.367 0.000 1.086 191 V CB -0.190 31.314 31.823 -0.531 0.000 0.700 191 V HN 0.285 nan 8.190 nan 0.000 0.467 192 Y N -0.226 120.066 120.300 -0.014 0.000 2.473 192 Y HA 0.473 5.023 4.550 0.001 0.000 0.345 192 Y C 0.578 176.467 175.900 -0.020 0.000 0.932 192 Y CA -1.208 56.882 58.100 -0.016 0.000 1.124 192 Y CB 0.140 38.567 38.460 -0.054 0.000 1.162 192 Y HN -0.063 nan 8.280 nan 0.000 0.629 193 R N 1.903 122.452 120.500 0.081 0.000 2.484 193 R HA 0.184 4.525 4.340 0.001 0.000 0.293 193 R C 0.393 176.728 176.300 0.058 0.000 1.023 193 R CA 0.334 56.462 56.100 0.046 0.000 1.037 193 R CB 0.365 30.666 30.300 0.002 0.000 0.951 193 R HN 0.555 nan 8.270 nan 0.000 0.418 194 T N -1.009 113.588 114.554 0.073 0.000 2.907 194 T HA 0.309 4.660 4.350 0.001 0.000 0.290 194 T C 1.072 175.834 174.700 0.103 0.000 1.066 194 T CA -0.913 61.261 62.100 0.124 0.000 1.012 194 T CB 1.199 70.203 68.868 0.226 0.000 1.184 194 T HN 0.330 nan 8.240 nan 0.000 0.522 195 I N 1.089 121.759 120.570 0.167 0.000 2.617 195 I HA 0.241 4.411 4.170 0.001 0.000 0.256 195 I C 2.017 178.206 176.117 0.121 0.000 1.167 195 I CA 1.960 63.354 61.300 0.158 0.000 1.469 195 I CB -1.044 37.143 38.000 0.311 0.000 1.098 195 I HN 1.197 nan 8.210 nan 0.000 0.436 196 G N -0.527 108.352 108.800 0.132 0.000 3.548 196 G HA2 -0.342 3.619 3.960 0.001 0.000 0.224 196 G HA3 -0.342 3.619 3.960 0.001 0.000 0.224 196 G C 0.757 175.702 174.900 0.076 0.000 1.351 196 G CA 0.412 45.570 45.100 0.096 0.000 0.905 196 G HN 0.531 nan 8.290 nan 0.000 0.561 197 S N 3.675 119.412 115.700 0.062 0.000 2.572 197 S HA 0.484 4.955 4.470 0.001 0.000 0.279 197 S C -1.982 172.627 174.600 0.015 0.000 1.341 197 S CA -0.384 57.832 58.200 0.027 0.000 1.043 197 S CB 1.185 64.395 63.200 0.016 0.000 0.887 197 S HN 0.484 nan 8.310 nan 0.000 0.516 198 P HA 0.200 nan 4.420 nan 0.000 0.267 198 P C -1.009 176.237 177.300 -0.090 0.000 1.200 198 P CA -0.007 63.066 63.100 -0.046 0.000 0.772 198 P CB 0.309 31.973 31.700 -0.059 0.000 0.855 199 L N 2.429 123.573 121.223 -0.130 0.000 2.325 199 L HA 0.434 4.774 4.340 0.001 0.000 0.281 199 L C -0.575 176.022 176.870 -0.454 0.000 1.004 199 L CA -1.028 53.611 54.840 -0.335 0.000 0.823 199 L CB 1.931 43.766 42.059 -0.374 0.000 1.236 199 L HN 0.047 nan 8.230 nan 0.000 0.415 200 V N 3.854 123.454 119.914 -0.522 0.000 2.347 200 V HA 0.413 4.534 4.120 0.001 0.000 0.280 200 V C -0.433 175.353 176.094 -0.514 0.000 1.021 200 V CA -0.316 61.766 62.300 -0.364 0.000 0.847 200 V CB 1.174 32.876 31.823 -0.202 0.000 0.990 200 V HN 0.365 nan 8.190 nan 0.000 0.444 201 F N 7.069 126.945 119.950 -0.123 0.000 2.443 201 F HA 0.619 5.147 4.527 0.000 0.000 0.335 201 F C -1.764 173.919 175.800 -0.194 0.000 1.104 201 F CA -2.590 55.316 58.000 -0.157 0.000 1.013 201 F CB 1.564 40.518 39.000 -0.077 0.000 1.136 201 F HN 0.311 nan 8.300 nan 0.000 0.470 202 P HA 0.115 nan 4.420 nan 0.000 0.279 202 P C -0.736 176.500 177.300 -0.107 0.000 1.282 202 P CA -0.697 62.304 63.100 -0.165 0.000 0.788 202 P CB 0.868 32.413 31.700 -0.257 0.000 1.139 203 K N -0.444 119.881 120.400 -0.125 0.000 2.440 203 K HA -0.064 4.257 4.320 0.001 0.000 0.270 203 K C 0.523 177.037 176.600 -0.143 0.000 0.980 203 K CA 0.340 56.490 56.287 -0.229 0.000 0.953 203 K CB -0.198 32.057 32.500 -0.408 0.000 0.925 203 K HN 0.587 nan 8.250 nan 0.000 0.497 204 H N -0.899 118.234 119.070 0.106 0.000 3.898 204 H HA -0.217 4.339 4.556 0.001 0.000 0.171 204 H C -0.339 175.104 175.328 0.192 0.000 0.920 204 H CA 1.273 57.398 56.048 0.128 0.000 1.238 204 H CB -1.687 28.147 29.762 0.119 0.000 0.997 204 H HN 0.705 nan 8.280 nan 0.000 0.380 205 H N 0.011 119.136 119.070 0.092 0.000 2.582 205 H HA 0.424 4.980 4.556 0.000 0.000 0.345 205 H C 0.294 175.592 175.328 -0.051 0.000 1.104 205 H CA 0.266 56.344 56.048 0.050 0.000 1.390 205 H CB 2.130 31.966 29.762 0.123 0.000 1.461 205 H HN 0.039 nan 8.280 nan 0.000 0.551 206 V N 4.435 124.330 119.914 -0.033 0.000 2.588 206 V HA 0.330 4.451 4.120 0.001 0.000 0.304 206 V C -0.985 174.989 176.094 -0.201 0.000 1.042 206 V CA -0.558 61.680 62.300 -0.103 0.000 0.877 206 V CB 1.553 33.342 31.823 -0.057 0.000 0.996 206 V HN 0.426 nan 8.190 nan 0.000 0.425 207 V N 5.791 125.557 119.914 -0.247 0.000 2.417 207 V HA 0.605 4.726 4.120 0.001 0.000 0.291 207 V C 0.176 176.197 176.094 -0.121 0.000 1.024 207 V CA -0.117 62.030 62.300 -0.255 0.000 0.861 207 V CB 1.677 33.264 31.823 -0.393 0.000 0.985 207 V HN 0.962 nan 8.190 nan 0.000 0.436 208 S N 5.682 121.318 115.700 -0.107 0.000 2.519 208 S HA 0.715 5.185 4.470 0.001 0.000 0.309 208 S C -0.847 173.700 174.600 -0.087 0.000 1.100 208 S CA -0.580 57.553 58.200 -0.112 0.000 1.059 208 S CB 0.632 63.779 63.200 -0.090 0.000 1.008 208 S HN 0.570 nan 8.310 nan 0.000 0.478 209 L N 4.895 126.037 121.223 -0.134 0.000 2.287 209 L HA 0.547 4.887 4.340 0.001 0.000 0.287 209 L C -0.253 176.517 176.870 -0.166 0.000 1.022 209 L CA -0.476 54.284 54.840 -0.133 0.000 0.814 209 L CB 1.413 43.379 42.059 -0.155 0.000 1.217 209 L HN 0.570 nan 8.230 nan 0.000 0.420 210 Q N 5.113 124.855 119.800 -0.098 0.000 2.320 210 Q HA 0.366 4.706 4.340 0.001 0.000 0.268 210 Q C -2.446 173.551 176.000 -0.005 0.000 1.023 210 Q CA -2.008 53.762 55.803 -0.054 0.000 0.744 210 Q CB 2.520 31.257 28.738 -0.002 0.000 1.246 210 Q HN 0.346 nan 8.270 nan 0.000 0.462 211 P HA -0.109 nan 4.420 nan 0.000 0.267 211 P C 0.469 177.837 177.300 0.114 0.000 1.200 211 P CA 0.180 63.392 63.100 0.186 0.000 0.772 211 P CB 1.119 33.039 31.700 0.366 0.000 0.855 212 V N -0.445 119.530 119.914 0.101 0.000 3.085 212 V HA 0.075 4.195 4.120 0.001 0.000 0.245 212 V C 1.469 177.605 176.094 0.070 0.000 1.114 212 V CA 1.680 64.030 62.300 0.082 0.000 1.108 212 V CB -1.027 30.854 31.823 0.096 0.000 0.798 212 V HN 0.549 nan 8.190 nan 0.000 0.471 213 N N 0.366 119.104 118.700 0.063 0.000 3.261 213 N HA 0.184 4.925 4.740 0.001 0.000 0.217 213 N C 0.516 176.039 175.510 0.021 0.000 1.152 213 N CA 0.431 53.504 53.050 0.040 0.000 1.153 213 N CB -0.540 37.966 38.487 0.031 0.000 1.474 213 N HN 0.612 nan 8.380 nan 0.000 0.577 214 D N -0.188 120.198 120.400 -0.023 0.000 2.308 214 D HA 0.507 5.148 4.640 0.001 0.000 0.251 214 D C 0.740 176.951 176.300 -0.148 0.000 1.127 214 D CA 0.381 54.327 54.000 -0.091 0.000 0.876 214 D CB 1.542 42.254 40.800 -0.148 0.000 1.176 214 D HN 0.521 nan 8.370 nan 0.000 0.446 215 K N 1.867 122.227 120.400 -0.067 0.000 2.404 215 K HA 0.245 4.565 4.320 0.001 0.000 0.194 215 K C 0.643 177.253 176.600 0.017 0.000 1.023 215 K CA 0.847 57.183 56.287 0.081 0.000 1.094 215 K CB -0.995 31.589 32.500 0.141 0.000 0.841 215 K HN 0.736 nan 8.250 nan 0.000 0.523 216 D N -0.152 120.108 120.400 -0.234 0.000 2.304 216 D HA 0.653 5.294 4.640 0.001 0.000 0.250 216 D C -0.543 175.467 176.300 -0.483 0.000 1.107 216 D CA -0.184 53.722 54.000 -0.156 0.000 0.885 216 D CB 0.177 40.924 40.800 -0.088 0.000 1.192 216 D HN 0.295 nan 8.370 nan 0.000 0.436 217 F N -0.784 119.263 119.950 0.161 0.000 2.619 217 F HA 0.413 4.941 4.527 0.001 0.000 0.308 217 F C -0.013 175.875 175.800 0.147 0.000 1.097 217 F CA -0.979 57.123 58.000 0.171 0.000 0.953 217 F CB 2.974 42.087 39.000 0.188 0.000 1.287 217 F HN 0.303 nan 8.300 nan 0.000 0.446 218 Q N 2.649 122.630 119.800 0.302 0.000 2.377 218 Q HA 0.550 4.890 4.340 0.001 0.000 0.249 218 Q C -1.218 174.892 176.000 0.183 0.000 1.005 218 Q CA 0.204 56.122 55.803 0.190 0.000 0.912 218 Q CB 0.441 29.237 28.738 0.097 0.000 1.223 218 Q HN 0.518 nan 8.270 nan 0.000 0.459 219 I N 2.385 123.077 120.570 0.204 0.000 2.359 219 I HA 0.373 4.543 4.170 0.001 0.000 0.294 219 I C -0.180 175.966 176.117 0.048 0.000 0.987 219 I CA -0.516 60.850 61.300 0.110 0.000 1.225 219 I CB 1.816 39.837 38.000 0.036 0.000 1.366 219 I HN 0.464 nan 8.210 nan 0.000 0.466 220 S N 4.852 120.556 115.700 0.006 0.000 2.537 220 S HA 0.673 5.143 4.470 0.001 0.000 0.301 220 S C -0.547 174.029 174.600 -0.039 0.000 1.092 220 S CA -0.655 57.526 58.200 -0.030 0.000 1.048 220 S CB 2.324 65.506 63.200 -0.030 0.000 1.053 220 S HN 0.311 nan 8.310 nan 0.000 0.501 221 V N 3.458 123.329 119.914 -0.072 0.000 2.488 221 V HA 0.305 4.425 4.120 0.001 0.000 0.293 221 V C -0.122 175.965 176.094 -0.012 0.000 1.027 221 V CA -0.633 61.650 62.300 -0.029 0.000 0.862 221 V CB 1.107 32.878 31.823 -0.086 0.000 1.008 221 V HN 1.028 nan 8.190 nan 0.000 0.428 222 D N 2.560 122.987 120.400 0.045 0.000 3.424 222 D HA -0.416 4.225 4.640 0.001 0.000 0.162 222 D C 1.582 177.877 176.300 -0.007 0.000 1.055 222 D CA 2.459 56.489 54.000 0.051 0.000 1.016 222 D CB -0.654 40.234 40.800 0.147 0.000 0.500 222 D HN 1.237 nan 8.370 nan 0.000 0.501 223 H N -1.414 117.652 119.070 -0.006 0.000 1.455 223 H HA -0.158 4.398 4.556 0.001 0.000 0.091 223 H C 1.433 176.719 175.328 -0.071 0.000 1.182 223 H CA 4.691 60.708 56.048 -0.051 0.000 1.900 223 H CB -1.267 nan 29.762 nan 0.000 2.256 223 H HN 1.303 nan 8.280 nan 0.000 0.961 224 L N 2.182 123.343 121.223 -0.103 0.000 2.255 224 L HA 0.709 5.049 4.340 0.001 0.000 0.289 224 L C 1.042 177.861 176.870 -0.086 0.000 1.046 224 L CA 0.162 54.945 54.840 -0.096 0.000 0.816 224 L CB 0.231 42.219 42.059 -0.118 0.000 1.197 224 L HN 1.653 nan 8.230 nan 0.000 0.427 225 S N 3.917 119.582 115.700 -0.060 0.000 2.465 225 S HA 0.806 5.277 4.470 0.001 0.000 0.279 225 S C -0.526 174.055 174.600 -0.033 0.000 1.201 225 S CA -0.513 57.663 58.200 -0.039 0.000 1.053 225 S CB 0.586 63.769 63.200 -0.030 0.000 0.953 225 S HN 0.648 nan 8.310 nan 0.000 0.488 226 I N 3.433 123.996 120.570 -0.012 0.000 2.433 226 I HA 0.356 4.526 4.170 0.001 0.000 0.292 226 I C -0.080 176.048 176.117 0.017 0.000 1.001 226 I CA -1.730 59.539 61.300 -0.051 0.000 1.119 226 I CB 1.495 39.408 38.000 -0.144 0.000 1.289 226 I HN 0.768 nan 8.210 nan 0.000 0.438 227 L N 6.439 127.641 121.223 -0.035 0.000 2.363 227 L HA 0.222 4.563 4.340 0.001 0.000 0.286 227 L C -0.114 176.756 176.870 0.000 0.000 1.106 227 L CA -0.169 54.692 54.840 0.035 0.000 0.859 227 L CB -0.270 41.800 42.059 0.019 0.000 1.223 227 L HN 0.502 nan 8.230 nan 0.000 0.446 228 H N 4.373 123.548 119.070 0.176 0.000 2.562 228 H HA 0.293 4.850 4.556 0.001 0.000 0.314 228 H C 0.299 175.794 175.328 0.278 0.000 1.079 228 H CA -0.371 55.841 56.048 0.273 0.000 1.349 228 H CB 0.843 30.795 29.762 0.318 0.000 1.432 228 H HN 0.645 nan 8.280 nan 0.000 0.479 229 R N 2.011 122.715 120.500 0.341 0.000 2.265 229 R HA 0.165 4.505 4.340 0.001 0.000 0.319 229 R C 0.195 176.676 176.300 0.302 0.000 1.006 229 R CA -0.401 55.832 56.100 0.222 0.000 0.880 229 R CB -0.211 nan 30.300 nan 0.000 1.077 229 R HN 0.917 nan 8.270 nan 0.000 0.454 230 D N 1.162 121.709 120.400 0.244 0.000 2.718 230 D HA -0.132 4.509 4.640 0.001 0.000 0.242 230 D C -0.739 175.763 176.300 0.337 0.000 1.123 230 D CA 1.056 55.198 54.000 0.237 0.000 0.690 230 D CB -1.216 39.690 40.800 0.176 0.000 1.059 230 D HN 0.462 nan 8.370 nan 0.000 0.429 231 V N 1.714 121.830 119.914 0.338 0.000 2.555 231 V HA 0.124 4.245 4.120 0.001 0.000 0.286 231 V C 1.802 177.979 176.094 0.139 0.000 1.044 231 V CA 0.849 63.263 62.300 0.191 0.000 1.026 231 V CB 1.470 33.420 31.823 0.212 0.000 0.981 231 V HN 0.455 nan 8.190 nan 0.000 0.480 232 Q N 3.460 123.269 119.800 0.015 0.000 2.297 232 Q HA 0.262 4.603 4.340 0.001 0.000 0.203 232 Q C 0.557 176.519 176.000 -0.063 0.000 0.931 232 Q CA 0.431 56.241 55.803 0.012 0.000 0.885 232 Q CB 1.018 29.766 28.738 0.016 0.000 0.991 232 Q HN 0.759 nan 8.270 nan 0.000 0.498 233 E N 0.182 120.287 120.200 -0.159 0.000 2.354 233 E HA 0.444 4.794 4.350 0.001 0.000 0.283 233 E C -1.773 174.645 176.600 -0.304 0.000 0.938 233 E CA -0.627 55.650 56.400 -0.204 0.000 0.777 233 E CB 1.813 31.420 29.700 -0.155 0.000 1.222 233 E HN 0.253 nan 8.360 nan 0.000 0.423 234 I N 3.231 123.593 120.570 -0.347 0.000 2.406 234 I HA 0.480 4.650 4.170 0.001 0.000 0.290 234 I C -0.212 175.607 176.117 -0.497 0.000 0.999 234 I CA -0.566 60.463 61.300 -0.452 0.000 1.124 234 I CB 1.814 39.517 38.000 -0.496 0.000 1.289 234 I HN 0.269 nan 8.210 nan 0.000 0.441 235 R N 5.186 125.370 120.500 -0.527 0.000 2.534 235 R HA 0.585 4.926 4.340 0.001 0.000 0.301 235 R C -1.862 174.138 176.300 -0.500 0.000 0.961 235 R CA -0.585 55.271 56.100 -0.407 0.000 0.871 235 R CB 1.240 31.399 30.300 -0.234 0.000 1.170 235 R HN 0.431 nan 8.270 nan 0.000 0.446 236 Y N 2.178 122.402 120.300 -0.127 0.000 2.429 236 Y HA 0.382 4.932 4.550 0.000 0.000 0.342 236 Y C -0.175 175.648 175.900 -0.128 0.000 1.004 236 Y CA -0.683 57.345 58.100 -0.119 0.000 1.075 236 Y CB 2.014 40.383 38.460 -0.152 0.000 1.214 236 Y HN 0.598 nan 8.280 nan 0.000 0.455 237 E N -0.366 119.891 120.200 0.095 0.000 2.401 237 E HA 0.459 4.810 4.350 0.001 0.000 0.280 237 E C -1.948 174.674 176.600 0.036 0.000 1.039 237 E CA -1.047 55.373 56.400 0.032 0.000 0.814 237 E CB 1.600 31.312 29.700 0.020 0.000 1.275 237 E HN 0.263 nan 8.360 nan 0.000 0.448 238 V N 1.752 121.669 119.914 0.006 0.000 2.599 238 V HA 0.030 4.151 4.120 0.001 0.000 0.300 238 V C 0.688 176.781 176.094 -0.002 0.000 1.034 238 V CA 0.292 62.587 62.300 -0.009 0.000 1.115 238 V CB 1.066 32.859 31.823 -0.049 0.000 0.934 238 V HN 0.705 nan 8.190 nan 0.000 0.485 239 S N 3.964 119.676 115.700 0.020 0.000 2.572 239 S HA 0.317 4.788 4.470 0.001 0.000 0.279 239 S C 1.384 175.996 174.600 0.019 0.000 1.341 239 S CA -0.057 58.164 58.200 0.034 0.000 1.043 239 S CB 1.203 64.438 63.200 0.058 0.000 0.887 239 S HN 0.992 nan 8.310 nan 0.000 0.516 240 A N 4.786 127.625 122.820 0.030 0.000 2.070 240 A HA 0.032 4.352 4.320 0.001 0.000 0.220 240 A C 0.940 178.551 177.584 0.046 0.000 1.159 240 A CA 1.027 53.087 52.037 0.039 0.000 0.656 240 A CB -0.277 18.755 19.000 0.053 0.000 0.800 240 A HN 0.795 nan 8.150 nan 0.000 0.453 241 K N 0.478 120.907 120.400 0.048 0.000 2.154 241 K HA 0.450 4.771 4.320 0.001 0.000 0.264 241 K C -0.590 176.035 176.600 0.042 0.000 1.008 241 K CA -0.057 56.264 56.287 0.057 0.000 0.937 241 K CB 0.879 33.414 32.500 0.058 0.000 1.002 241 K HN 0.208 nan 8.250 nan 0.000 0.469 242 K N 1.287 121.694 120.400 0.012 0.000 2.443 242 K HA 0.433 4.753 4.320 0.001 0.000 0.251 242 K C -0.719 175.760 176.600 -0.202 0.000 0.972 242 K CA -0.865 55.364 56.287 -0.097 0.000 0.833 242 K CB 2.183 34.577 32.500 -0.176 0.000 1.317 242 K HN 0.477 nan 8.250 nan 0.000 0.441 243 I N 2.248 122.695 120.570 -0.206 0.000 2.385 243 I HA 0.206 4.376 4.170 0.001 0.000 0.294 243 I C -0.695 175.147 176.117 -0.458 0.000 0.988 243 I CA -0.536 60.609 61.300 -0.257 0.000 1.265 243 I CB 0.561 38.395 38.000 -0.278 0.000 1.388 243 I HN 0.521 nan 8.210 nan 0.000 0.480 244 H N 7.304 126.326 119.070 -0.080 0.000 2.466 244 H HA 0.361 4.917 4.556 0.000 0.000 0.338 244 H C -1.284 173.941 175.328 -0.172 0.000 1.091 244 H CA -0.278 55.749 56.048 -0.036 0.000 1.207 244 H CB 1.489 31.274 29.762 0.039 0.000 1.466 244 H HN 0.402 nan 8.280 nan 0.000 0.493 245 F N 0.569 120.584 119.950 0.107 0.000 2.480 245 F HA 0.442 4.970 4.527 0.001 0.000 0.329 245 F C 0.538 176.349 175.800 0.018 0.000 1.091 245 F CA -0.943 57.097 58.000 0.066 0.000 0.972 245 F CB 1.486 40.438 39.000 -0.080 0.000 1.150 245 F HN 0.531 nan 8.300 nan 0.000 0.467 246 A N 4.523 127.381 122.820 0.063 0.000 2.310 246 A HA 0.601 4.922 4.320 0.001 0.000 0.300 246 A C -0.149 177.343 177.584 -0.153 0.000 1.269 246 A CA -0.625 51.222 52.037 -0.317 0.000 0.909 246 A CB -0.008 18.433 19.000 -0.930 0.000 1.144 246 A HN 0.634 nan 8.150 nan 0.000 0.540 247 R N 2.284 122.721 120.500 -0.105 0.000 2.494 247 R HA 0.429 4.769 4.340 0.001 0.000 0.305 247 R C -0.971 175.270 176.300 -0.098 0.000 0.959 247 R CA -0.343 55.786 56.100 0.048 0.000 0.864 247 R CB 1.096 31.482 30.300 0.142 0.000 1.159 247 R HN 0.741 nan 8.270 nan 0.000 0.446 248 F N 1.365 121.489 119.950 0.290 0.000 2.678 248 F HA 0.246 4.774 4.527 0.002 0.000 0.305 248 F C 1.210 177.104 175.800 0.157 0.000 1.090 248 F CA -0.086 58.077 58.000 0.272 0.000 1.272 248 F CB 0.548 39.788 39.000 0.400 0.000 1.060 248 F HN 0.303 nan 8.300 nan 0.000 0.576 249 R N -1.765 118.878 120.500 0.238 0.000 2.752 249 R HA 0.314 4.654 4.340 0.001 0.000 0.277 249 R C -0.998 175.380 176.300 0.130 0.000 1.024 249 R CA -0.862 55.322 56.100 0.141 0.000 0.866 249 R CB 0.785 31.129 30.300 0.073 0.000 1.278 249 R HN -0.191 nan 8.270 nan 0.000 0.473 250 S N 0.809 116.569 115.700 0.100 0.000 2.498 250 S HA 0.131 4.602 4.470 0.001 0.000 0.281 250 S C -0.424 174.251 174.600 0.125 0.000 1.265 250 S CA -0.588 57.685 58.200 0.122 0.000 1.071 250 S CB -0.333 62.923 63.200 0.093 0.000 0.894 250 S HN 0.362 nan 8.310 nan 0.000 0.491 251 F N 8.325 128.307 119.950 0.053 0.000 2.533 251 F HA 0.338 4.866 4.527 0.001 0.000 0.378 251 F C -1.579 174.266 175.800 0.075 0.000 1.070 251 F CA -1.856 56.164 58.000 0.033 0.000 1.172 251 F CB 0.772 39.781 39.000 0.014 0.000 1.085 251 F HN 0.452 nan 8.300 nan 0.000 0.552 252 P HA 0.050 nan 4.420 nan 0.000 0.219 252 P C 0.657 177.847 177.300 -0.183 0.000 1.832 252 P CA -0.020 62.954 63.100 -0.210 0.000 1.014 252 P CB -0.349 31.207 31.700 -0.240 0.000 1.939 253 F N 1.267 121.164 119.950 -0.088 0.000 2.065 253 F HA -0.153 4.375 4.527 0.002 0.000 0.298 253 F C 1.504 177.269 175.800 -0.059 0.000 1.112 253 F CA 1.659 59.621 58.000 -0.064 0.000 1.212 253 F CB -0.561 38.268 39.000 -0.285 0.000 0.975 253 F HN 0.051 nan 8.300 nan 0.000 0.476 254 W N 0.228 121.564 121.300 0.059 0.000 2.392 254 W HA -0.064 4.597 4.660 0.001 0.000 0.279 254 W C 2.707 179.193 176.519 -0.056 0.000 1.225 254 W CA 0.920 58.236 57.345 -0.049 0.000 1.233 254 W CB -0.417 29.106 29.460 0.105 0.000 1.122 254 W HN -0.103 nan 8.180 nan 0.000 0.561 255 R N 0.515 121.086 120.500 0.119 0.000 2.115 255 R HA -0.073 4.267 4.340 0.001 0.000 0.226 255 R C 2.247 178.561 176.300 0.024 0.000 1.100 255 R CA 0.777 56.905 56.100 0.046 0.000 0.980 255 R CB -0.031 30.249 30.300 -0.034 0.000 0.875 255 R HN 0.016 nan 8.270 nan 0.000 0.445 256 R N -0.009 120.437 120.500 -0.090 0.000 2.092 256 R HA -0.046 4.294 4.340 0.001 0.000 0.231 256 R C 2.213 178.484 176.300 -0.050 0.000 1.119 256 R CA 0.830 56.845 56.100 -0.141 0.000 0.970 256 R CB -0.761 29.269 30.300 -0.450 0.000 0.864 256 R HN 0.114 nan 8.270 nan 0.000 0.440 257 V N 0.535 120.504 119.914 0.091 0.000 2.287 257 V HA -0.296 3.825 4.120 0.001 0.000 0.248 257 V C 2.352 178.623 176.094 0.295 0.000 1.053 257 V CA 2.308 64.804 62.300 0.327 0.000 1.027 257 V CB -0.704 31.245 31.823 0.211 0.000 0.646 257 V HN 0.407 nan 8.190 nan 0.000 0.447 258 H N 0.275 119.411 119.070 0.109 0.000 2.321 258 H HA -0.177 4.379 4.556 0.001 0.000 0.300 258 H C 1.985 177.278 175.328 -0.060 0.000 1.087 258 H CA 2.169 58.251 56.048 0.056 0.000 1.319 258 H CB -0.100 29.681 29.762 0.033 0.000 1.379 258 H HN 0.372 nan 8.280 nan 0.000 0.501 259 D N -0.808 119.563 120.400 -0.050 0.000 2.264 259 D HA -0.069 4.571 4.640 0.001 0.000 0.208 259 D C 2.065 177.960 176.300 -0.676 0.000 0.966 259 D CA 0.954 54.780 54.000 -0.289 0.000 0.864 259 D CB -0.022 40.643 40.800 -0.225 0.000 0.933 259 D HN 0.315 nan 8.370 nan 0.000 0.499 260 S N -1.046 114.251 115.700 -0.671 0.000 2.404 260 S HA 0.084 4.555 4.470 0.001 0.000 0.223 260 S C 1.448 175.614 174.600 -0.723 0.000 1.040 260 S CA 0.404 58.103 58.200 -0.835 0.000 0.957 260 S CB 0.128 62.753 63.200 -0.958 0.000 0.826 260 S HN 0.224 nan 8.310 nan 0.000 0.491 261 F N 0.009 119.882 119.950 -0.127 0.000 2.553 261 F HA 0.311 4.839 4.527 0.001 0.000 0.282 261 F C 1.752 177.459 175.800 -0.156 0.000 1.089 261 F CA -0.057 57.887 58.000 -0.093 0.000 1.411 261 F CB 0.091 39.075 39.000 -0.027 0.000 1.125 261 F HN 0.104 nan 8.300 nan 0.000 0.610 262 I N 0.135 120.627 120.570 -0.130 0.000 2.522 262 I HA -0.064 4.106 4.170 0.001 0.000 0.240 262 I C 1.368 177.294 176.117 -0.318 0.000 1.078 262 I CA 0.608 61.748 61.300 -0.267 0.000 1.422 262 I CB -1.367 36.356 38.000 -0.462 0.000 1.188 262 I HN 0.114 nan 8.210 nan 0.000 0.442 263 E N 0.000 119.900 120.200 -0.500 0.000 2.725 263 E HA 0.000 4.350 4.350 0.001 0.000 0.291 263 E CA 0.000 56.233 56.400 -0.279 0.000 0.976 263 E CB 0.000 29.603 29.700 -0.161 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440