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 3gfb_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKMQAIMKTK PAYGAELVEV DVPKPGPGEV LIKVLATSIC GTDLHIYEWN DATA SEQUENCE EWAQSRIKPP QIMGHEVAGE VVEVGPGVED LQVGDYISVE THIVcGKCYA DATA SEQUENCE cKHNRYHVcQ NTKIFGVDMD GVFAHYAIVP AKNAWKNPKD MPPEYAALQE DATA SEQUENCE PLGNAVDTVL AGPIAGRSTL ITGAGPLGLL GIAVAKASGA YPVIVSEPSE DATA SEQUENCE FRRKLAKKVG ADYVVNPFEE DPVKFVMDIT DGAGVEVFLE FSGAPKALEQ DATA SEQUENCE GLKAVTPGGR VSLLGLFPRE VTIDFNNLII FKALEVHGIT GRHLWETWYT DATA SEQUENCE VSSLIQSGKL NLDPIITHKY KGFDKFEEAF ELMRAGKTGK VVFFPHK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.609 176.600 0.016 0.000 1.382 3 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 3 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 4 K N 2.813 123.236 120.400 0.038 0.000 2.221 4 K HA 0.724 5.045 4.320 0.000 0.000 0.243 4 K C -0.082 176.601 176.600 0.138 0.000 0.968 4 K CA -0.610 55.721 56.287 0.073 0.000 0.846 4 K CB 1.916 34.451 32.500 0.059 0.000 1.141 4 K HN 0.710 nan 8.250 nan 0.000 0.434 5 M N -1.118 118.593 119.600 0.185 0.000 2.880 5 M HA 0.380 4.861 4.480 0.000 0.000 0.269 5 M C -1.237 175.220 176.300 0.261 0.000 1.248 5 M CA -1.031 54.463 55.300 0.323 0.000 0.821 5 M CB 1.816 34.708 32.600 0.486 0.000 1.650 5 M HN 0.220 nan 8.290 nan 0.000 0.479 6 Q N 0.689 120.723 119.800 0.391 0.000 2.230 6 Q HA 0.817 5.157 4.340 0.000 0.000 0.248 6 Q C -0.973 174.974 176.000 -0.087 0.000 0.915 6 Q CA -0.700 55.198 55.803 0.158 0.000 0.900 6 Q CB 1.995 30.887 28.738 0.258 0.000 1.229 6 Q HN 0.757 nan 8.270 nan 0.000 0.439 7 A N 2.309 124.988 122.820 -0.235 0.000 2.520 7 A HA 0.537 4.858 4.320 0.000 0.000 0.298 7 A C -0.976 176.286 177.584 -0.537 0.000 1.051 7 A CA -0.743 51.044 52.037 -0.417 0.000 0.690 7 A CB 1.053 19.922 19.000 -0.219 0.000 1.281 7 A HN 0.729 nan 8.150 nan 0.000 0.402 8 I N 2.282 122.420 120.570 -0.720 0.000 2.322 8 I HA 0.313 4.483 4.170 0.000 0.000 0.292 8 I C 0.070 175.986 176.117 -0.334 0.000 1.060 8 I CA 0.395 61.295 61.300 -0.667 0.000 1.309 8 I CB 0.686 38.247 38.000 -0.732 0.000 1.415 8 I HN 0.729 nan 8.210 nan 0.000 0.492 9 M N 6.424 125.840 119.600 -0.306 0.000 2.393 9 M HA 0.376 4.856 4.480 0.000 0.000 0.316 9 M C -0.675 175.536 176.300 -0.150 0.000 1.087 9 M CA -0.892 54.297 55.300 -0.186 0.000 0.937 9 M CB 1.791 34.290 32.600 -0.168 0.000 1.668 9 M HN 0.184 nan 8.290 nan 0.000 0.438 10 K N 2.041 122.372 120.400 -0.115 0.000 2.250 10 K HA 0.271 4.592 4.320 0.000 0.000 0.285 10 K C 0.533 177.040 176.600 -0.156 0.000 1.097 10 K CA 0.136 56.343 56.287 -0.133 0.000 0.913 10 K CB 0.217 32.672 32.500 -0.074 0.000 1.179 10 K HN 0.757 nan 8.250 nan 0.000 0.462 11 T N 0.503 114.951 114.554 -0.175 0.000 2.976 11 T HA 0.205 4.556 4.350 0.000 0.000 0.257 11 T C 0.332 174.921 174.700 -0.186 0.000 1.051 11 T CA 0.397 62.407 62.100 -0.151 0.000 1.141 11 T CB 0.163 68.961 68.868 -0.117 0.000 0.881 11 T HN 0.323 nan 8.240 nan 0.000 0.461 12 K N 0.966 121.203 120.400 -0.273 0.000 2.480 12 K HA 0.469 4.790 4.320 0.000 0.000 0.258 12 K C -3.179 173.062 176.600 -0.597 0.000 0.990 12 K CA -2.541 53.556 56.287 -0.318 0.000 0.857 12 K CB 2.328 34.685 32.500 -0.239 0.000 1.384 12 K HN -0.193 nan 8.250 nan 0.000 0.446 13 P HA 0.133 nan 4.420 nan 0.000 0.249 13 P C -1.564 175.110 177.300 -1.043 0.000 1.737 13 P CA 0.167 62.594 63.100 -1.121 0.000 1.128 13 P CB 0.294 31.841 31.700 -0.255 0.000 1.942 14 A N 1.888 124.029 122.820 -1.132 0.000 2.581 14 A HA 0.465 4.785 4.320 0.000 0.000 0.290 14 A C -1.177 176.216 177.584 -0.318 0.000 1.119 14 A CA -0.759 50.975 52.037 -0.505 0.000 0.670 14 A CB 0.274 19.132 19.000 -0.238 0.000 1.280 14 A HN 0.182 nan 8.150 nan 0.000 0.425 15 Y N 0.945 121.141 120.300 -0.174 0.000 2.914 15 Y HA 0.281 4.831 4.550 0.000 0.000 0.348 15 Y C 1.257 176.899 175.900 -0.430 0.000 1.278 15 Y CA 2.355 60.325 58.100 -0.216 0.000 1.491 15 Y CB 0.119 38.489 38.460 -0.151 0.000 1.334 15 Y HN 2.444 nan 8.280 nan 0.000 0.650 16 G N 1.161 109.160 108.800 -1.335 0.000 2.741 16 G HA2 0.353 4.313 3.960 0.000 0.000 0.222 16 G HA3 0.353 4.313 3.960 0.000 0.000 0.222 16 G C -1.263 173.218 174.900 -0.697 0.000 1.364 16 G CA -0.319 43.973 45.100 -1.347 0.000 0.866 16 G HN 1.756 nan 8.290 nan 0.000 0.555 17 A N -0.859 121.872 122.820 -0.149 0.000 2.612 17 A HA 0.791 5.111 4.320 0.000 0.000 0.293 17 A C -0.706 176.954 177.584 0.127 0.000 1.075 17 A CA 0.186 52.222 52.037 -0.001 0.000 0.680 17 A CB 1.526 20.570 19.000 0.074 0.000 1.279 17 A HN 0.995 nan 8.150 nan 0.000 0.411 18 E N 0.345 120.522 120.200 -0.037 0.000 2.166 18 E HA 0.412 4.762 4.350 0.000 0.000 0.275 18 E C -0.925 175.524 176.600 -0.252 0.000 0.941 18 E CA -0.867 55.532 56.400 -0.002 0.000 0.784 18 E CB 1.749 31.441 29.700 -0.014 0.000 1.115 18 E HN 0.533 nan 8.360 nan 0.000 0.399 19 L N 5.798 126.850 121.223 -0.285 0.000 2.678 19 L HA 0.070 4.410 4.340 0.000 0.000 0.276 19 L C -0.632 176.179 176.870 -0.099 0.000 1.142 19 L CA 0.435 55.106 54.840 -0.281 0.000 0.961 19 L CB -0.201 41.841 42.059 -0.030 0.000 1.291 19 L HN 0.330 nan 8.230 nan 0.000 0.476 20 V N 2.717 122.553 119.914 -0.130 0.000 2.960 20 V HA 0.654 4.775 4.120 0.000 0.000 0.315 20 V C -0.459 175.619 176.094 -0.027 0.000 1.087 20 V CA -0.909 61.357 62.300 -0.058 0.000 0.982 20 V CB 1.931 33.715 31.823 -0.064 0.000 1.039 20 V HN 0.796 nan 8.190 nan 0.000 0.437 21 E N 2.055 122.259 120.200 0.006 0.000 2.174 21 E HA 0.648 4.999 4.350 0.000 0.000 0.282 21 E C -0.673 175.941 176.600 0.024 0.000 0.992 21 E CA -0.601 55.819 56.400 0.033 0.000 0.803 21 E CB 1.716 31.442 29.700 0.044 0.000 1.090 21 E HN 1.107 nan 8.360 nan 0.000 0.396 22 V N 0.660 120.597 119.914 0.038 0.000 3.141 22 V HA 0.510 4.630 4.120 0.000 0.000 0.312 22 V C -0.549 175.574 176.094 0.049 0.000 1.157 22 V CA -1.218 61.099 62.300 0.028 0.000 1.041 22 V CB 1.792 33.621 31.823 0.010 0.000 1.071 22 V HN 0.573 nan 8.190 nan 0.000 0.441 23 D N 1.011 121.433 120.400 0.037 0.000 2.362 23 D HA 0.391 5.032 4.640 0.000 0.000 0.242 23 D C -0.043 176.292 176.300 0.059 0.000 1.132 23 D CA 0.042 54.066 54.000 0.040 0.000 0.907 23 D CB 1.580 42.394 40.800 0.024 0.000 1.195 23 D HN 0.529 nan 8.370 nan 0.000 0.429 24 V N 4.256 124.207 119.914 0.061 0.000 2.470 24 V HA 0.174 4.295 4.120 0.000 0.000 0.276 24 V C -1.632 174.490 176.094 0.047 0.000 1.040 24 V CA -1.141 61.203 62.300 0.074 0.000 1.008 24 V CB 0.627 32.452 31.823 0.003 0.000 0.990 24 V HN 0.497 nan 8.190 nan 0.000 0.477 25 P HA 0.243 nan 4.420 nan 0.000 0.272 25 P C -0.817 176.508 177.300 0.043 0.000 1.230 25 P CA -0.415 62.717 63.100 0.054 0.000 0.788 25 P CB 0.832 32.573 31.700 0.068 0.000 0.949 26 K N 2.233 122.653 120.400 0.033 0.000 2.235 26 K HA 0.353 4.673 4.320 0.000 0.000 0.266 26 K C -2.183 174.440 176.600 0.037 0.000 0.980 26 K CA -1.823 54.480 56.287 0.026 0.000 0.849 26 K CB 1.175 33.684 32.500 0.016 0.000 1.098 26 K HN 0.398 nan 8.250 nan 0.000 0.445 27 P HA 0.022 nan 4.420 nan 0.000 0.270 27 P C -0.019 177.303 177.300 0.037 0.000 1.242 27 P CA -0.033 63.096 63.100 0.048 0.000 0.768 27 P CB 0.910 32.641 31.700 0.051 0.000 0.820 28 G N 5.049 113.872 108.800 0.038 0.000 2.494 28 G HA2 0.405 4.365 3.960 0.000 0.000 0.270 28 G HA3 0.405 4.365 3.960 0.000 0.000 0.270 28 G C -2.598 172.322 174.900 0.032 0.000 1.423 28 G CA -1.442 43.677 45.100 0.031 0.000 1.055 28 G HN 0.304 nan 8.290 nan 0.000 0.536 29 P HA 0.236 nan 4.420 nan 0.000 0.271 29 P C 0.737 178.057 177.300 0.033 0.000 1.216 29 P CA 1.212 64.328 63.100 0.027 0.000 0.771 29 P CB 1.000 32.714 31.700 0.023 0.000 0.864 30 G N 1.244 110.061 108.800 0.029 0.000 2.189 30 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 30 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 30 G C -0.044 174.881 174.900 0.041 0.000 0.975 30 G CA 0.028 45.147 45.100 0.033 0.000 0.644 30 G HN 0.583 nan 8.290 nan 0.000 0.537 31 E N -1.084 119.142 120.200 0.045 0.000 2.235 31 E HA 0.720 5.071 4.350 0.000 0.000 0.265 31 E C -0.771 175.860 176.600 0.053 0.000 0.940 31 E CA -0.951 55.484 56.400 0.059 0.000 0.819 31 E CB 2.892 32.636 29.700 0.073 0.000 1.206 31 E HN 0.094 nan 8.360 nan 0.000 0.409 32 V N 2.164 122.119 119.914 0.067 0.000 2.876 32 V HA 0.332 4.452 4.120 0.000 0.000 0.312 32 V C -0.943 175.210 176.094 0.098 0.000 1.085 32 V CA -0.813 61.526 62.300 0.065 0.000 0.945 32 V CB 2.180 34.031 31.823 0.046 0.000 1.017 32 V HN 0.488 nan 8.190 nan 0.000 0.428 33 L N 6.149 127.432 121.223 0.101 0.000 2.307 33 L HA 0.686 5.026 4.340 0.000 0.000 0.284 33 L C -0.699 176.274 176.870 0.172 0.000 1.023 33 L CA -0.507 54.417 54.840 0.141 0.000 0.810 33 L CB 1.510 43.635 42.059 0.111 0.000 1.231 33 L HN 0.751 nan 8.230 nan 0.000 0.423 34 I N 1.425 122.131 120.570 0.227 0.000 2.603 34 I HA 0.463 4.633 4.170 0.000 0.000 0.300 34 I C -0.475 175.831 176.117 0.316 0.000 1.017 34 I CA -0.956 60.483 61.300 0.231 0.000 1.098 34 I CB 1.860 39.972 38.000 0.186 0.000 1.279 34 I HN 0.569 nan 8.210 nan 0.000 0.437 35 K N 5.056 125.615 120.400 0.265 0.000 2.349 35 K HA 0.338 4.659 4.320 0.000 0.000 0.288 35 K C -0.988 175.655 176.600 0.072 0.000 1.058 35 K CA -0.467 55.867 56.287 0.079 0.000 0.953 35 K CB 1.053 33.567 32.500 0.022 0.000 0.997 35 K HN 0.654 nan 8.250 nan 0.000 0.477 36 V N 7.802 127.765 119.914 0.082 0.000 2.415 36 V HA 0.010 4.131 4.120 0.000 0.000 0.267 36 V C 1.249 177.493 176.094 0.250 0.000 1.042 36 V CA -0.054 62.360 62.300 0.190 0.000 1.000 36 V CB 0.435 32.384 31.823 0.210 0.000 1.015 36 V HN 0.826 nan 8.190 nan 0.000 0.478 37 L N 3.893 125.255 121.223 0.232 0.000 2.202 37 L HA 0.442 4.782 4.340 0.000 0.000 0.205 37 L C 1.006 178.038 176.870 0.269 0.000 1.083 37 L CA 0.928 55.922 54.840 0.257 0.000 0.790 37 L CB -0.114 42.081 42.059 0.227 0.000 0.942 37 L HN 0.712 nan 8.230 nan 0.000 0.452 38 A N -0.907 122.023 122.820 0.184 0.000 2.547 38 A HA 0.640 4.960 4.320 0.000 0.000 0.297 38 A C -0.842 176.794 177.584 0.086 0.000 1.056 38 A CA -0.271 51.764 52.037 -0.004 0.000 0.688 38 A CB 1.860 20.779 19.000 -0.135 0.000 1.282 38 A HN -0.122 nan 8.150 nan 0.000 0.400 39 T N 1.042 115.648 114.554 0.088 0.000 3.109 39 T HA 0.612 4.962 4.350 0.000 0.000 0.311 39 T C -0.326 174.499 174.700 0.208 0.000 1.011 39 T CA 0.188 62.442 62.100 0.256 0.000 1.026 39 T CB 0.627 69.773 68.868 0.464 0.000 1.047 39 T HN 1.318 nan 8.240 nan 0.000 0.448 40 S N 4.702 120.492 115.700 0.150 0.000 2.646 40 S HA 0.678 5.148 4.470 0.000 0.000 0.276 40 S C 0.247 174.950 174.600 0.171 0.000 1.222 40 S CA -0.999 57.237 58.200 0.060 0.000 1.014 40 S CB 0.727 63.923 63.200 -0.006 0.000 0.991 40 S HN 0.722 nan 8.310 nan 0.000 0.533 41 I N 1.143 121.726 120.570 0.023 0.000 2.352 41 I HA 0.200 4.370 4.170 0.000 0.000 0.290 41 I C 0.195 176.311 176.117 -0.001 0.000 1.036 41 I CA -0.546 60.788 61.300 0.056 0.000 1.336 41 I CB 0.543 38.385 38.000 -0.264 0.000 1.407 41 I HN 0.598 nan 8.210 nan 0.000 0.497 42 C N 5.173 124.480 119.300 0.012 0.000 2.466 42 C HA 0.357 4.818 4.460 0.000 0.000 0.379 42 C C 2.003 176.997 174.990 0.007 0.000 1.251 42 C CA -0.035 58.993 59.018 0.018 0.000 2.263 42 C CB 0.663 28.445 27.740 0.071 0.000 2.511 42 C HN 1.046 nan 8.230 nan 0.000 0.573 43 G N 2.858 111.629 108.800 -0.049 0.000 2.503 43 G HA2 -0.221 3.740 3.960 0.000 0.000 0.221 43 G HA3 -0.221 3.740 3.960 0.000 0.000 0.221 43 G C 1.441 176.087 174.900 -0.425 0.000 1.131 43 G CA 1.809 46.779 45.100 -0.217 0.000 0.756 43 G HN 0.801 nan 8.290 nan 0.000 0.572 44 T N 1.078 115.550 114.554 -0.137 0.000 2.708 44 T HA -0.097 4.253 4.350 0.000 0.000 0.266 44 T C 2.022 176.794 174.700 0.121 0.000 1.037 44 T CA 1.494 63.576 62.100 -0.030 0.000 1.146 44 T CB -0.282 68.664 68.868 0.130 0.000 0.865 44 T HN 0.344 nan 8.240 nan 0.000 0.435 45 D N 1.191 121.692 120.400 0.169 0.000 2.117 45 D HA -0.060 4.580 4.640 0.000 0.000 0.197 45 D C 2.141 178.662 176.300 0.367 0.000 0.987 45 D CA 0.627 54.799 54.000 0.286 0.000 0.829 45 D CB -0.475 40.525 40.800 0.333 0.000 0.961 45 D HN 0.183 nan 8.370 nan 0.000 0.460 46 L N 1.281 122.670 121.223 0.276 0.000 2.081 46 L HA -0.219 4.121 4.340 0.000 0.000 0.212 46 L C 1.911 178.932 176.870 0.253 0.000 1.080 46 L CA 1.898 56.904 54.840 0.276 0.000 0.754 46 L CB -0.854 41.292 42.059 0.146 0.000 0.893 46 L HN 0.144 nan 8.230 nan 0.000 0.433 47 H N -1.709 117.533 119.070 0.286 0.000 2.502 47 H HA 0.059 4.615 4.556 0.000 0.000 0.283 47 H C 2.214 177.737 175.328 0.325 0.000 1.015 47 H CA 0.889 57.108 56.048 0.284 0.000 1.298 47 H CB 0.156 30.085 29.762 0.279 0.000 1.411 47 H HN 0.356 nan 8.280 nan 0.000 0.556 48 I N -0.014 120.822 120.570 0.443 0.000 2.353 48 I HA -0.257 3.914 4.170 0.000 0.000 0.248 48 I C 2.117 178.438 176.117 0.340 0.000 1.119 48 I CA 1.020 62.565 61.300 0.409 0.000 1.417 48 I CB -0.227 37.987 38.000 0.358 0.000 1.078 48 I HN 0.258 nan 8.210 nan 0.000 0.421 49 Y N 2.248 122.573 120.300 0.043 0.000 2.070 49 Y HA -0.279 4.271 4.550 0.000 0.000 0.279 49 Y C 2.506 178.245 175.900 -0.268 0.000 1.134 49 Y CA 1.855 59.787 58.100 -0.281 0.000 1.113 49 Y CB -0.326 37.693 38.460 -0.735 0.000 0.981 49 Y HN 0.116 nan 8.280 nan 0.000 0.487 50 E N -1.020 119.180 120.200 0.001 0.000 2.147 50 E HA -0.346 4.004 4.350 0.000 0.000 0.199 50 E C 0.493 177.329 176.600 0.393 0.000 1.005 50 E CA 1.258 57.796 56.400 0.230 0.000 0.810 50 E CB -0.388 29.550 29.700 0.398 0.000 0.736 50 E HN 0.691 nan 8.360 nan 0.000 0.460 51 W N 2.076 123.434 121.300 0.096 0.000 3.910 51 W HA -0.201 4.460 4.660 0.001 0.000 0.355 51 W C -0.055 176.530 176.519 0.110 0.000 1.359 51 W CA 0.194 57.584 57.345 0.076 0.000 0.732 51 W CB -1.651 27.822 29.460 0.021 0.000 2.472 51 W HN 0.220 nan 8.180 nan 0.000 1.296 52 N N 0.864 119.631 118.700 0.112 0.000 2.221 52 N HA -0.075 4.666 4.740 0.000 0.000 0.239 52 N C 0.971 176.391 175.510 -0.150 0.000 1.328 52 N CA 1.750 54.815 53.050 0.024 0.000 0.878 52 N CB -0.074 38.451 38.487 0.063 0.000 1.083 52 N HN 0.239 nan 8.380 nan 0.000 0.471 53 E N -1.596 118.552 120.200 -0.087 0.000 2.046 53 E HA -0.050 4.300 4.350 0.000 0.000 0.190 53 E C 1.683 178.194 176.600 -0.148 0.000 0.982 53 E CA 1.081 57.408 56.400 -0.122 0.000 0.800 53 E CB -0.604 29.070 29.700 -0.043 0.000 0.756 53 E HN 0.684 nan 8.360 nan 0.000 0.449 54 W N 1.887 123.071 121.300 -0.194 0.000 2.304 54 W HA -0.285 4.376 4.660 0.000 0.000 0.315 54 W C 2.393 178.784 176.519 -0.214 0.000 1.233 54 W CA 2.705 59.954 57.345 -0.160 0.000 1.261 54 W CB -0.465 28.927 29.460 -0.112 0.000 1.150 54 W HN 0.090 nan 8.180 nan 0.000 0.494 55 A N -0.151 122.460 122.820 -0.349 0.000 1.898 55 A HA -0.258 4.062 4.320 0.000 0.000 0.216 55 A C 1.857 178.777 177.584 -1.107 0.000 1.181 55 A CA 1.913 53.560 52.037 -0.651 0.000 0.620 55 A CB -0.983 17.875 19.000 -0.237 0.000 0.819 55 A HN 0.545 nan 8.150 nan 0.000 0.442 56 Q N -0.007 119.057 119.800 -1.227 0.000 2.112 56 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 56 Q C 2.482 178.157 176.000 -0.543 0.000 0.987 56 Q CA 2.249 57.434 55.803 -1.030 0.000 0.858 56 Q CB -0.304 28.044 28.738 -0.650 0.000 0.905 56 Q HN 0.856 nan 8.270 nan 0.000 0.420 57 S N -0.187 115.210 115.700 -0.505 0.000 2.371 57 S HA -0.152 4.318 4.470 0.000 0.000 0.224 57 S C 1.916 176.279 174.600 -0.395 0.000 1.029 57 S CA 1.214 59.184 58.200 -0.382 0.000 0.978 57 S CB 0.008 63.005 63.200 -0.338 0.000 0.833 57 S HN 0.214 nan 8.310 nan 0.000 0.466 58 R N 0.517 120.662 120.500 -0.592 0.000 2.103 58 R HA 0.401 4.742 4.340 0.000 0.000 0.212 58 R C 0.605 176.722 176.300 -0.306 0.000 1.107 58 R CA 0.552 56.341 56.100 -0.519 0.000 1.025 58 R CB -0.439 29.297 30.300 -0.940 0.000 0.929 58 R HN 0.582 nan 8.270 nan 0.000 0.456 59 I N 0.590 120.988 120.570 -0.286 0.000 2.428 59 I HA 0.259 4.430 4.170 0.000 0.000 0.289 59 I C -0.967 175.201 176.117 0.084 0.000 1.019 59 I CA -0.195 61.077 61.300 -0.046 0.000 1.351 59 I CB 1.280 39.316 38.000 0.060 0.000 1.412 59 I HN -0.043 nan 8.210 nan 0.000 0.513 60 K N 7.935 128.370 120.400 0.058 0.000 2.478 60 K HA 0.469 4.790 4.320 0.000 0.000 0.236 60 K C -2.501 174.117 176.600 0.030 0.000 1.021 60 K CA -1.601 54.719 56.287 0.054 0.000 1.010 60 K CB 0.936 33.441 32.500 0.009 0.000 1.331 60 K HN 0.503 nan 8.250 nan 0.000 0.470 61 P HA 0.157 nan 4.420 nan 0.000 0.272 61 P C -2.479 174.791 177.300 -0.050 0.000 1.223 61 P CA -1.115 61.955 63.100 -0.050 0.000 0.784 61 P CB -0.024 31.592 31.700 -0.139 0.000 0.923 62 P HA 0.329 nan 4.420 nan 0.000 0.284 62 P C -1.122 176.143 177.300 -0.059 0.000 1.253 62 P CA -0.243 62.815 63.100 -0.071 0.000 0.800 62 P CB 1.127 32.787 31.700 -0.066 0.000 0.961 63 Q N 1.188 120.948 119.800 -0.067 0.000 2.391 63 Q HA 0.484 4.824 4.340 0.000 0.000 0.279 63 Q C -1.014 174.935 176.000 -0.084 0.000 1.028 63 Q CA -0.708 55.055 55.803 -0.066 0.000 0.836 63 Q CB 2.039 30.750 28.738 -0.044 0.000 1.414 63 Q HN 0.375 nan 8.270 nan 0.000 0.397 64 I N 3.487 123.994 120.570 -0.105 0.000 2.441 64 I HA 0.173 4.344 4.170 0.000 0.000 0.287 64 I C 0.386 176.422 176.117 -0.136 0.000 1.049 64 I CA 0.013 61.236 61.300 -0.128 0.000 1.381 64 I CB 0.722 38.640 38.000 -0.136 0.000 1.409 64 I HN 0.578 nan 8.210 nan 0.000 0.523 65 M N 3.784 123.316 119.600 -0.113 0.000 2.159 65 M HA 0.520 5.000 4.480 0.000 0.000 0.293 65 M C 0.552 176.522 176.300 -0.550 0.000 1.186 65 M CA 0.091 55.297 55.300 -0.156 0.000 1.073 65 M CB 0.989 33.644 32.600 0.091 0.000 1.419 65 M HN 0.816 nan 8.290 nan 0.000 0.490 66 G N 0.397 108.635 108.800 -0.937 0.000 2.784 66 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 66 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 66 G C -0.805 173.778 174.900 -0.528 0.000 1.156 66 G CA -0.135 44.012 45.100 -1.589 0.000 0.757 66 G HN 1.139 nan 8.290 nan 0.000 0.642 67 H N -1.678 117.247 119.070 -0.241 0.000 3.429 67 H HA 0.342 4.898 4.556 0.001 0.000 0.230 67 H C 0.548 175.969 175.328 0.154 0.000 0.948 67 H CA 0.409 56.533 56.048 0.127 0.000 1.035 67 H CB 0.112 30.006 29.762 0.219 0.000 1.350 67 H HN 0.570 nan 8.280 nan 0.000 0.600 68 E N 2.175 122.430 120.200 0.093 0.000 2.166 68 E HA 0.384 4.735 4.350 0.000 0.000 0.279 68 E C -1.079 175.638 176.600 0.196 0.000 1.095 68 E CA -0.439 56.076 56.400 0.193 0.000 0.888 68 E CB 2.291 32.066 29.700 0.125 0.000 1.041 68 E HN 0.129 nan 8.360 nan 0.000 0.414 69 V N 2.365 122.407 119.914 0.213 0.000 2.789 69 V HA 0.685 4.806 4.120 0.000 0.000 0.311 69 V C -1.202 175.009 176.094 0.194 0.000 1.073 69 V CA -0.596 61.830 62.300 0.209 0.000 0.921 69 V CB 1.915 33.869 31.823 0.219 0.000 1.009 69 V HN 0.711 nan 8.190 nan 0.000 0.426 70 A N 4.121 127.061 122.820 0.199 0.000 2.304 70 A HA 0.961 5.281 4.320 0.000 0.000 0.314 70 A C -0.055 177.695 177.584 0.276 0.000 1.187 70 A CA 0.159 52.333 52.037 0.228 0.000 0.810 70 A CB 1.250 20.426 19.000 0.292 0.000 1.183 70 A HN 1.492 nan 8.150 nan 0.000 0.487 71 G N 0.659 109.626 108.800 0.278 0.000 2.690 71 G HA2 0.565 4.526 3.960 0.000 0.000 0.293 71 G HA3 0.565 4.526 3.960 0.000 0.000 0.293 71 G C -1.482 173.577 174.900 0.265 0.000 1.399 71 G CA -0.430 44.815 45.100 0.242 0.000 0.890 71 G HN 0.738 nan 8.290 nan 0.000 0.485 72 E N 0.875 121.191 120.200 0.194 0.000 2.165 72 E HA 0.474 4.824 4.350 0.000 0.000 0.266 72 E C -0.432 176.245 176.600 0.129 0.000 0.889 72 E CA -0.635 55.860 56.400 0.157 0.000 0.756 72 E CB 1.973 31.725 29.700 0.087 0.000 1.131 72 E HN 0.252 nan 8.360 nan 0.000 0.411 73 V N 5.407 125.385 119.914 0.106 0.000 2.540 73 V HA -0.040 4.080 4.120 0.000 0.000 0.297 73 V C 1.306 177.450 176.094 0.084 0.000 1.024 73 V CA 0.388 62.742 62.300 0.090 0.000 1.105 73 V CB 0.771 32.628 31.823 0.056 0.000 0.938 73 V HN 0.717 nan 8.190 nan 0.000 0.482 74 V N 1.258 121.232 119.914 0.100 0.000 3.523 74 V HA 0.433 4.554 4.120 0.000 0.000 0.255 74 V C 0.471 176.590 176.094 0.041 0.000 1.226 74 V CA 0.636 62.981 62.300 0.076 0.000 1.092 74 V CB 0.094 31.978 31.823 0.102 0.000 0.817 74 V HN 0.879 nan 8.190 nan 0.000 0.458 75 E N -0.741 119.487 120.200 0.046 0.000 2.380 75 E HA 0.564 4.914 4.350 0.000 0.000 0.281 75 E C -2.238 174.383 176.600 0.034 0.000 0.999 75 E CA -0.542 55.875 56.400 0.028 0.000 0.800 75 E CB 3.000 32.710 29.700 0.016 0.000 1.228 75 E HN 0.003 nan 8.360 nan 0.000 0.436 76 V N 2.643 122.571 119.914 0.023 0.000 2.495 76 V HA 0.565 4.686 4.120 0.000 0.000 0.298 76 V C 0.745 176.851 176.094 0.020 0.000 1.031 76 V CA -0.007 62.305 62.300 0.021 0.000 0.871 76 V CB 1.501 33.331 31.823 0.011 0.000 0.988 76 V HN 0.782 nan 8.190 nan 0.000 0.432 77 G N 5.394 114.209 108.800 0.025 0.000 2.684 77 G HA2 0.348 4.309 3.960 0.000 0.000 0.255 77 G HA3 0.348 4.309 3.960 0.000 0.000 0.255 77 G C -2.624 172.286 174.900 0.016 0.000 1.219 77 G CA -1.042 44.071 45.100 0.022 0.000 0.901 77 G HN 0.561 nan 8.290 nan 0.000 0.548 78 P HA 0.181 nan 4.420 nan 0.000 0.261 78 P C 0.705 178.012 177.300 0.012 0.000 1.183 78 P CA 1.726 64.833 63.100 0.012 0.000 0.761 78 P CB 0.673 32.380 31.700 0.012 0.000 0.785 79 G N 1.688 110.493 108.800 0.008 0.000 2.212 79 G HA2 -0.168 3.792 3.960 0.000 0.000 0.255 79 G HA3 -0.168 3.792 3.960 0.000 0.000 0.255 79 G C -0.163 174.740 174.900 0.005 0.000 1.062 79 G CA -0.438 44.666 45.100 0.007 0.000 0.815 79 G HN 0.508 nan 8.290 nan 0.000 0.497 80 V N 1.261 121.177 119.914 0.002 0.000 2.357 80 V HA 0.517 4.637 4.120 0.000 0.000 0.284 80 V C 1.106 177.193 176.094 -0.011 0.000 1.018 80 V CA 0.153 62.451 62.300 -0.004 0.000 0.841 80 V CB 1.678 33.501 31.823 -0.000 0.000 0.991 80 V HN 0.544 nan 8.190 nan 0.000 0.437 81 E N 2.529 122.719 120.200 -0.018 0.000 2.413 81 E HA -0.009 4.342 4.350 0.000 0.000 0.203 81 E C 0.335 176.913 176.600 -0.037 0.000 0.957 81 E CA 0.444 56.831 56.400 -0.023 0.000 0.950 81 E CB 0.487 30.176 29.700 -0.018 0.000 0.957 81 E HN 0.633 nan 8.360 nan 0.000 0.497 82 D N 0.806 121.176 120.400 -0.050 0.000 2.350 82 D HA 0.221 4.861 4.640 0.000 0.000 0.213 82 D C 0.324 176.573 176.300 -0.084 0.000 1.031 82 D CA 0.191 54.147 54.000 -0.074 0.000 0.861 82 D CB 0.986 41.728 40.800 -0.097 0.000 0.926 82 D HN 0.178 nan 8.370 nan 0.000 0.520 83 L N 0.968 122.153 121.223 -0.063 0.000 2.346 83 L HA 0.372 4.712 4.340 0.000 0.000 0.274 83 L C -0.192 176.660 176.870 -0.031 0.000 1.007 83 L CA -0.650 54.157 54.840 -0.055 0.000 0.818 83 L CB 2.035 44.064 42.059 -0.051 0.000 1.284 83 L HN -0.150 nan 8.230 nan 0.000 0.424 84 Q N 0.994 120.779 119.800 -0.025 0.000 2.501 84 Q HA 0.562 4.903 4.340 0.000 0.000 0.288 84 Q C -1.248 174.753 176.000 0.001 0.000 1.051 84 Q CA -1.033 54.763 55.803 -0.011 0.000 0.788 84 Q CB 1.971 30.700 28.738 -0.015 0.000 1.469 84 Q HN 0.232 nan 8.270 nan 0.000 0.416 85 V N 1.726 121.644 119.914 0.007 0.000 2.681 85 V HA 0.191 4.311 4.120 0.000 0.000 0.306 85 V C 1.438 177.540 176.094 0.013 0.000 1.077 85 V CA 2.220 64.529 62.300 0.015 0.000 1.224 85 V CB -0.037 31.793 31.823 0.011 0.000 0.879 85 V HN 1.115 nan 8.190 nan 0.000 0.494 86 G N 3.683 112.497 108.800 0.024 0.000 2.213 86 G HA2 -0.189 3.772 3.960 0.000 0.000 0.236 86 G HA3 -0.189 3.772 3.960 0.000 0.000 0.236 86 G C -0.001 174.921 174.900 0.036 0.000 0.991 86 G CA 0.021 45.133 45.100 0.020 0.000 0.629 86 G HN 0.670 nan 8.290 nan 0.000 0.517 87 D N 0.268 120.690 120.400 0.037 0.000 2.417 87 D HA 0.313 4.954 4.640 0.000 0.000 0.250 87 D C -0.087 176.284 176.300 0.119 0.000 1.166 87 D CA 0.096 54.121 54.000 0.043 0.000 0.881 87 D CB 0.421 41.219 40.800 -0.004 0.000 1.164 87 D HN 0.168 nan 8.370 nan 0.000 0.467 88 Y N 4.789 125.074 120.300 -0.025 0.000 2.425 88 Y HA 0.328 4.879 4.550 0.001 0.000 0.347 88 Y C -0.138 175.756 175.900 -0.010 0.000 0.976 88 Y CA -1.211 56.889 58.100 0.000 0.000 1.190 88 Y CB -0.297 38.166 38.460 0.006 0.000 1.136 88 Y HN 0.272 nan 8.280 nan 0.000 0.517 89 I N 1.467 122.049 120.570 0.020 0.000 2.934 89 I HA 0.774 4.944 4.170 0.000 0.000 0.306 89 I C -0.792 175.301 176.117 -0.041 0.000 1.110 89 I CA -0.810 60.435 61.300 -0.092 0.000 1.019 89 I CB 2.431 40.396 38.000 -0.058 0.000 1.227 89 I HN 0.301 nan 8.210 nan 0.000 0.434 90 S N 2.172 117.878 115.700 0.010 0.000 2.621 90 S HA 0.769 5.239 4.470 0.000 0.000 0.302 90 S C -0.564 174.040 174.600 0.007 0.000 1.093 90 S CA -0.597 57.673 58.200 0.117 0.000 1.017 90 S CB 2.201 65.594 63.200 0.322 0.000 1.077 90 S HN 0.477 nan 8.310 nan 0.000 0.517 91 V N 2.021 121.963 119.914 0.048 0.000 2.581 91 V HA 0.479 4.599 4.120 0.000 0.000 0.303 91 V C -0.271 175.844 176.094 0.035 0.000 1.041 91 V CA -0.827 61.415 62.300 -0.096 0.000 0.907 91 V CB 1.739 33.393 31.823 -0.281 0.000 0.994 91 V HN 0.829 nan 8.190 nan 0.000 0.442 92 E N 2.183 122.362 120.200 -0.035 0.000 2.089 92 E HA 0.259 4.609 4.350 0.000 0.000 0.284 92 E C 0.989 177.603 176.600 0.024 0.000 1.023 92 E CA 0.074 56.552 56.400 0.129 0.000 0.819 92 E CB 1.335 31.016 29.700 -0.032 0.000 1.076 92 E HN 0.833 nan 8.360 nan 0.000 0.396 93 T N 0.804 115.395 114.554 0.061 0.000 3.088 93 T HA -0.006 4.344 4.350 0.000 0.000 0.259 93 T C 0.336 175.205 174.700 0.281 0.000 1.122 93 T CA 0.268 62.439 62.100 0.118 0.000 1.095 93 T CB -0.400 68.564 68.868 0.159 0.000 0.930 93 T HN 0.544 nan 8.240 nan 0.000 0.508 94 H N 1.421 120.501 119.070 0.017 0.000 3.224 94 H HA 0.255 4.811 4.556 0.000 0.000 0.265 94 H C -0.391 174.954 175.328 0.028 0.000 1.461 94 H CA -0.761 55.300 56.048 0.022 0.000 1.509 94 H CB -0.340 29.425 29.762 0.006 0.000 1.686 94 H HN 0.329 nan 8.280 nan 0.000 0.514 95 I N 4.871 125.535 120.570 0.156 0.000 2.357 95 I HA -0.079 4.091 4.170 0.000 0.000 0.300 95 I C 0.799 176.979 176.117 0.105 0.000 1.159 95 I CA -0.209 61.166 61.300 0.124 0.000 1.339 95 I CB -0.231 37.855 38.000 0.144 0.000 1.458 95 I HN 0.329 nan 8.210 nan 0.000 0.577 96 V N 3.870 123.853 119.914 0.115 0.000 3.096 96 V HA 0.113 4.233 4.120 0.000 0.000 0.306 96 V C 1.080 177.240 176.094 0.109 0.000 1.088 96 V CA -1.341 61.040 62.300 0.134 0.000 1.129 96 V CB 0.631 32.602 31.823 0.246 0.000 1.014 96 V HN 0.962 nan 8.190 nan 0.000 0.486 97 c N 3.468 122.115 118.600 0.079 0.000 2.893 97 c HA 0.454 5.024 4.570 0.000 0.000 0.388 97 c C 1.587 175.724 174.090 0.077 0.000 1.244 97 c CA 0.574 56.934 56.329 0.052 0.000 1.923 97 c CB -1.063 41.454 42.510 0.012 0.000 2.654 97 c HN 1.450 nan 8.230 nan 0.000 0.717 98 G N 0.819 109.652 108.800 0.056 0.000 2.508 98 G HA2 0.252 4.212 3.960 0.000 0.000 0.217 98 G HA3 0.252 4.212 3.960 0.000 0.000 0.217 98 G C 0.657 175.588 174.900 0.051 0.000 2.004 98 G CA -0.264 44.878 45.100 0.070 0.000 0.750 98 G HN 0.735 nan 8.290 nan 0.000 0.730 99 K N 0.071 120.494 120.400 0.039 0.000 2.446 99 K HA 0.313 4.633 4.320 0.000 0.000 0.203 99 K C -0.143 176.472 176.600 0.025 0.000 1.027 99 K CA -0.466 55.837 56.287 0.027 0.000 1.166 99 K CB 0.122 32.639 32.500 0.030 0.000 0.869 99 K HN 0.182 nan 8.250 nan 0.000 0.504 100 C N 0.581 119.896 119.300 0.025 0.000 2.700 100 C HA -0.009 4.452 4.460 0.000 0.000 0.397 100 C C 1.854 176.889 174.990 0.076 0.000 1.301 100 C CA -0.668 58.382 59.018 0.053 0.000 2.219 100 C CB -0.155 27.606 27.740 0.035 0.000 2.699 100 C HN 0.551 nan 8.230 nan 0.000 0.669 101 Y N 1.721 122.023 120.300 0.002 0.000 2.069 101 Y HA -0.297 4.253 4.550 0.000 0.000 0.278 101 Y C 2.346 178.304 175.900 0.097 0.000 1.175 101 Y CA 2.681 60.824 58.100 0.070 0.000 1.134 101 Y CB -0.471 38.013 38.460 0.040 0.000 0.965 101 Y HN 0.755 nan 8.280 nan 0.000 0.498 102 A N -1.253 121.667 122.820 0.168 0.000 1.877 102 A HA -0.220 4.100 4.320 0.000 0.000 0.216 102 A C 2.299 179.773 177.584 -0.183 0.000 1.186 102 A CA 1.766 53.796 52.037 -0.010 0.000 0.620 102 A CB -1.484 17.480 19.000 -0.060 0.000 0.822 102 A HN 0.638 nan 8.150 nan 0.000 0.443 103 c N -0.735 117.706 118.600 -0.264 0.000 2.450 103 c HA 0.039 4.609 4.570 0.000 0.000 0.279 103 c C 2.599 176.440 174.090 -0.416 0.000 1.335 103 c CA 0.840 56.815 56.329 -0.590 0.000 1.749 103 c CB -0.881 41.369 42.510 -0.434 0.000 1.963 103 c HN 0.550 nan 8.230 nan 0.000 0.501 104 K N 0.137 120.419 120.400 -0.198 0.000 2.148 104 K HA -0.100 4.220 4.320 0.000 0.000 0.204 104 K C 1.459 177.913 176.600 -0.242 0.000 1.050 104 K CA 1.232 57.415 56.287 -0.174 0.000 0.942 104 K CB -0.254 32.157 32.500 -0.148 0.000 0.724 104 K HN 0.634 nan 8.250 nan 0.000 0.446 105 H N 0.427 119.341 119.070 -0.260 0.000 2.546 105 H HA 0.098 4.654 4.556 0.000 0.000 0.277 105 H C 0.037 175.285 175.328 -0.134 0.000 1.004 105 H CA 0.570 56.494 56.048 -0.206 0.000 1.231 105 H CB 0.114 29.732 29.762 -0.239 0.000 1.382 105 H HN 0.245 nan 8.280 nan 0.000 0.580 106 N N -0.017 118.613 118.700 -0.116 0.000 2.990 106 N HA -0.169 4.572 4.740 0.000 0.000 0.247 106 N C -0.812 174.642 175.510 -0.093 0.000 1.096 106 N CA 0.218 53.212 53.050 -0.094 0.000 0.797 106 N CB -0.929 37.646 38.487 0.146 0.000 1.114 106 N HN 0.409 nan 8.380 nan 0.000 0.549 107 R N 0.584 120.943 120.500 -0.234 0.000 3.070 107 R HA 0.237 4.578 4.340 0.000 0.000 0.252 107 R C 0.354 176.495 176.300 -0.265 0.000 1.370 107 R CA -0.287 55.725 56.100 -0.146 0.000 1.482 107 R CB -0.103 30.101 30.300 -0.161 0.000 1.220 107 R HN 0.251 nan 8.270 nan 0.000 0.622 108 Y N -0.150 120.127 120.300 -0.038 0.000 2.365 108 Y HA -0.133 4.418 4.550 0.001 0.000 0.293 108 Y C 2.435 178.304 175.900 -0.053 0.000 1.119 108 Y CA 1.416 59.480 58.100 -0.059 0.000 1.203 108 Y CB -0.130 38.279 38.460 -0.084 0.000 1.026 108 Y HN 0.622 nan 8.280 nan 0.000 0.549 109 H N -1.807 117.259 119.070 -0.007 0.000 2.319 109 H HA -0.125 4.431 4.556 0.000 0.000 0.297 109 H C 1.202 176.542 175.328 0.020 0.000 1.097 109 H CA 1.496 57.523 56.048 -0.035 0.000 1.285 109 H CB -0.753 28.904 29.762 -0.174 0.000 1.368 109 H HN 0.138 nan 8.280 nan 0.000 0.495 110 V N 1.623 121.181 119.914 -0.593 0.000 2.370 110 V HA 0.251 4.371 4.120 0.000 0.000 0.279 110 V C -0.669 175.289 176.094 -0.227 0.000 1.280 110 V CA -0.588 61.486 62.300 -0.376 0.000 1.392 110 V CB -0.888 30.662 31.823 -0.454 0.000 1.464 110 V HN 0.600 nan 8.190 nan 0.000 0.525 111 c N 2.974 121.505 118.600 -0.116 0.000 2.355 111 c HA 0.506 5.076 4.570 0.000 0.000 0.332 111 c C 0.653 174.714 174.090 -0.049 0.000 1.255 111 c CA -0.686 55.601 56.329 -0.071 0.000 1.792 111 c CB 1.798 44.286 42.510 -0.037 0.000 2.300 111 c HN 0.684 nan 8.230 nan 0.000 0.515 112 Q N 3.137 122.913 119.800 -0.041 0.000 2.579 112 Q HA 0.309 4.649 4.340 0.000 0.000 0.344 112 Q C -0.511 175.475 176.000 -0.023 0.000 0.997 112 Q CA 0.252 56.033 55.803 -0.035 0.000 0.991 112 Q CB -0.024 28.695 28.738 -0.031 0.000 1.279 112 Q HN 0.755 nan 8.270 nan 0.000 0.420 113 N N -1.727 116.958 118.700 -0.025 0.000 3.441 113 N HA 0.119 4.859 4.740 0.000 0.000 0.313 113 N C -0.040 175.465 175.510 -0.009 0.000 1.526 113 N CA -0.152 52.893 53.050 -0.008 0.000 0.871 113 N CB 0.681 39.176 38.487 0.012 0.000 1.779 113 N HN -0.078 nan 8.380 nan 0.000 0.529 114 T N -0.641 113.927 114.554 0.023 0.000 3.044 114 T HA 0.316 4.667 4.350 0.000 0.000 0.237 114 T C -0.129 174.590 174.700 0.031 0.000 1.001 114 T CA 1.178 63.297 62.100 0.032 0.000 1.160 114 T CB 0.102 69.000 68.868 0.050 0.000 0.889 114 T HN 0.137 nan 8.240 nan 0.000 0.442 115 K N 0.444 120.873 120.400 0.048 0.000 2.261 115 K HA 0.586 4.906 4.320 0.000 0.000 0.242 115 K C -1.096 175.544 176.600 0.066 0.000 1.083 115 K CA -0.828 55.489 56.287 0.052 0.000 0.880 115 K CB 1.570 34.108 32.500 0.063 0.000 1.353 115 K HN 0.121 nan 8.250 nan 0.000 0.486 116 I N 0.927 121.548 120.570 0.085 0.000 2.730 116 I HA 0.285 4.455 4.170 0.000 0.000 0.298 116 I C -0.500 175.737 176.117 0.200 0.000 1.089 116 I CA -0.882 60.496 61.300 0.132 0.000 1.041 116 I CB 1.264 39.309 38.000 0.076 0.000 1.235 116 I HN 0.448 nan 8.210 nan 0.000 0.423 117 F N 3.774 123.772 119.950 0.079 0.000 2.502 117 F HA 0.430 4.958 4.527 0.000 0.000 0.371 117 F C 1.417 177.288 175.800 0.118 0.000 1.083 117 F CA 0.884 58.941 58.000 0.095 0.000 1.174 117 F CB 0.464 39.535 39.000 0.119 0.000 1.096 117 F HN 0.785 nan 8.300 nan 0.000 0.545 118 G N 3.424 112.132 108.800 -0.152 0.000 2.179 118 G HA2 -0.255 3.706 3.960 0.000 0.000 0.257 118 G HA3 -0.255 3.706 3.960 0.000 0.000 0.257 118 G C 0.479 175.433 174.900 0.091 0.000 1.010 118 G CA 0.467 45.527 45.100 -0.067 0.000 0.736 118 G HN 0.624 nan 8.290 nan 0.000 0.513 119 V N -0.775 119.205 119.914 0.110 0.000 2.950 119 V HA 0.178 4.298 4.120 0.000 0.000 0.231 119 V C 1.630 177.756 176.094 0.053 0.000 1.205 119 V CA 1.487 63.874 62.300 0.145 0.000 1.239 119 V CB 0.168 32.132 31.823 0.236 0.000 1.050 119 V HN 0.210 nan 8.190 nan 0.000 0.498 120 D N 0.860 121.280 120.400 0.033 0.000 2.395 120 D HA 0.339 4.979 4.640 0.000 0.000 0.213 120 D C 0.240 176.526 176.300 -0.023 0.000 1.110 120 D CA 0.390 54.392 54.000 0.003 0.000 0.835 120 D CB 0.866 41.676 40.800 0.017 0.000 0.965 120 D HN 0.530 nan 8.370 nan 0.000 0.505 121 M N -2.031 117.531 119.600 -0.063 0.000 2.918 121 M HA 0.255 4.735 4.480 0.000 0.000 0.272 121 M C -1.977 174.197 176.300 -0.210 0.000 1.082 121 M CA -0.916 54.320 55.300 -0.106 0.000 0.799 121 M CB 1.630 34.180 32.600 -0.084 0.000 1.659 121 M HN -0.445 nan 8.290 nan 0.000 0.533 122 D N 2.218 122.484 120.400 -0.223 0.000 2.531 122 D HA 0.333 4.974 4.640 0.000 0.000 0.239 122 D C 0.505 176.486 176.300 -0.533 0.000 1.144 122 D CA 1.078 54.916 54.000 -0.270 0.000 0.869 122 D CB 1.130 41.825 40.800 -0.174 0.000 1.160 122 D HN 0.760 nan 8.370 nan 0.000 0.484 123 G N 0.508 109.054 108.800 -0.423 0.000 2.829 123 G HA2 0.358 4.318 3.960 0.000 0.000 0.173 123 G HA3 0.358 4.318 3.960 0.000 0.000 0.173 123 G C 0.701 175.497 174.900 -0.175 0.000 1.476 123 G CA 0.167 45.012 45.100 -0.424 0.000 1.072 123 G HN 0.453 nan 8.290 nan 0.000 0.577 124 V N -3.955 115.911 119.914 -0.079 0.000 3.392 124 V HA 0.419 4.539 4.120 0.000 0.000 0.294 124 V C -0.056 176.143 176.094 0.175 0.000 1.561 124 V CA -0.375 61.990 62.300 0.108 0.000 1.056 124 V CB -0.159 31.815 31.823 0.253 0.000 0.882 124 V HN 0.250 nan 8.190 nan 0.000 0.440 125 F N 3.427 123.301 119.950 -0.127 0.000 2.662 125 F HA 0.831 5.358 4.527 0.001 0.000 0.365 125 F C 0.839 176.196 175.800 -0.738 0.000 1.222 125 F CA -0.465 57.276 58.000 -0.431 0.000 1.315 125 F CB -0.812 37.895 39.000 -0.489 0.000 1.711 125 F HN 0.467 nan 8.300 nan 0.000 0.651 126 A N -0.063 122.646 122.820 -0.185 0.000 2.599 126 A HA 0.505 4.825 4.320 0.000 0.000 0.290 126 A C 0.221 177.854 177.584 0.081 0.000 1.101 126 A CA -0.709 51.243 52.037 -0.141 0.000 0.674 126 A CB 0.573 19.547 19.000 -0.043 0.000 1.277 126 A HN 0.444 nan 8.150 nan 0.000 0.419 127 H N -1.021 118.145 119.070 0.160 0.000 2.428 127 H HA 0.121 4.678 4.556 0.001 0.000 0.296 127 H C -0.480 174.606 175.328 -0.404 0.000 1.062 127 H CA 2.338 58.302 56.048 -0.141 0.000 1.350 127 H CB -0.006 29.628 29.762 -0.213 0.000 1.403 127 H HN 0.558 nan 8.280 nan 0.000 0.533 128 Y N -1.165 119.338 120.300 0.339 0.000 2.576 128 Y HA 0.659 5.209 4.550 0.000 0.000 0.346 128 Y C -0.576 175.434 175.900 0.185 0.000 1.018 128 Y CA -1.303 56.948 58.100 0.251 0.000 1.050 128 Y CB 1.990 40.571 38.460 0.201 0.000 1.280 128 Y HN -0.017 nan 8.280 nan 0.000 0.474 129 A N 1.919 124.919 122.820 0.300 0.000 2.547 129 A HA 0.700 5.020 4.320 0.000 0.000 0.297 129 A C -1.803 175.928 177.584 0.245 0.000 1.056 129 A CA -0.632 51.548 52.037 0.238 0.000 0.688 129 A CB 1.083 20.240 19.000 0.262 0.000 1.282 129 A HN 0.529 nan 8.150 nan 0.000 0.400 130 I N 1.750 122.445 120.570 0.208 0.000 2.474 130 I HA 0.404 4.574 4.170 0.000 0.000 0.287 130 I C -0.270 176.032 176.117 0.308 0.000 1.048 130 I CA -0.192 61.230 61.300 0.204 0.000 1.383 130 I CB 1.130 39.217 38.000 0.145 0.000 1.412 130 I HN 0.308 nan 8.210 nan 0.000 0.531 131 V N 8.378 128.438 119.914 0.244 0.000 2.569 131 V HA 0.297 4.418 4.120 0.000 0.000 0.301 131 V C -2.228 173.944 176.094 0.129 0.000 1.044 131 V CA -1.644 60.789 62.300 0.221 0.000 0.874 131 V CB 2.330 34.212 31.823 0.099 0.000 1.002 131 V HN 0.592 nan 8.190 nan 0.000 0.424 132 P HA -0.007 nan 4.420 nan 0.000 0.260 132 P C 0.708 178.028 177.300 0.034 0.000 1.172 132 P CA 0.409 63.559 63.100 0.083 0.000 0.760 132 P CB 0.942 32.701 31.700 0.098 0.000 0.773 133 A N 5.789 128.624 122.820 0.025 0.000 1.892 133 A HA -0.265 4.055 4.320 0.000 0.000 0.218 133 A C 1.901 179.470 177.584 -0.025 0.000 1.188 133 A CA 2.361 54.392 52.037 -0.009 0.000 0.631 133 A CB -0.969 18.024 19.000 -0.010 0.000 0.822 133 A HN 0.566 nan 8.150 nan 0.000 0.447 134 K N 0.295 120.703 120.400 0.013 0.000 2.360 134 K HA -0.085 4.235 4.320 0.000 0.000 0.201 134 K C 0.859 177.527 176.600 0.113 0.000 1.046 134 K CA 1.885 58.199 56.287 0.044 0.000 0.945 134 K CB -0.750 31.798 32.500 0.080 0.000 0.750 134 K HN 0.585 nan 8.250 nan 0.000 0.464 135 N N 0.130 118.876 118.700 0.077 0.000 2.336 135 N HA 0.154 4.895 4.740 0.000 0.000 0.189 135 N C -0.642 174.875 175.510 0.012 0.000 1.113 135 N CA 0.150 53.264 53.050 0.107 0.000 0.858 135 N CB 0.547 39.034 38.487 -0.001 0.000 0.970 135 N HN 0.314 nan 8.380 nan 0.000 0.471 136 A N 0.521 123.286 122.820 -0.091 0.000 2.320 136 A HA 0.190 4.510 4.320 0.000 0.000 0.287 136 A C -0.990 176.429 177.584 -0.274 0.000 1.181 136 A CA -0.461 51.479 52.037 -0.161 0.000 0.831 136 A CB 0.171 19.091 19.000 -0.133 0.000 1.102 136 A HN 0.404 nan 8.150 nan 0.000 0.513 137 W N 4.181 125.156 121.300 -0.541 0.000 2.475 137 W HA 0.359 5.019 4.660 0.000 0.000 0.317 137 W C -0.888 175.391 176.519 -0.399 0.000 1.046 137 W CA -0.714 56.249 57.345 -0.638 0.000 1.215 137 W CB 1.037 29.965 29.460 -0.887 0.000 1.335 137 W HN 0.650 nan 8.180 nan 0.000 0.471 138 K N 4.921 124.792 120.400 -0.882 0.000 2.379 138 K HA 0.075 4.395 4.320 0.000 0.000 0.284 138 K C -0.183 176.016 176.600 -0.667 0.000 1.044 138 K CA 0.164 56.059 56.287 -0.654 0.000 0.974 138 K CB 0.818 33.007 32.500 -0.519 0.000 0.962 138 K HN 0.443 nan 8.250 nan 0.000 0.474 139 N N 3.051 121.515 118.700 -0.394 0.000 2.508 139 N HA 0.236 4.976 4.740 0.000 0.000 0.285 139 N C -2.582 172.877 175.510 -0.086 0.000 1.144 139 N CA -1.710 51.163 53.050 -0.295 0.000 0.978 139 N CB 0.875 38.908 38.487 -0.757 0.000 1.180 139 N HN 0.241 nan 8.380 nan 0.000 0.484 140 P HA 0.069 nan 4.420 nan 0.000 0.271 140 P C 0.062 177.528 177.300 0.277 0.000 1.216 140 P CA -0.253 62.915 63.100 0.114 0.000 0.771 140 P CB 0.711 32.478 31.700 0.113 0.000 0.864 141 K N 2.064 122.589 120.400 0.208 0.000 2.209 141 K HA -0.117 4.203 4.320 0.000 0.000 0.204 141 K C 1.031 177.695 176.600 0.107 0.000 1.048 141 K CA 1.383 57.770 56.287 0.165 0.000 0.940 141 K CB -0.555 31.968 32.500 0.039 0.000 0.729 141 K HN 0.620 nan 8.250 nan 0.000 0.451 142 D N -0.720 119.755 120.400 0.126 0.000 2.340 142 D HA -0.075 4.566 4.640 0.000 0.000 0.220 142 D C 0.597 176.991 176.300 0.157 0.000 1.039 142 D CA -0.106 53.954 54.000 0.100 0.000 0.866 142 D CB -0.234 40.610 40.800 0.074 0.000 0.913 142 D HN 0.087 nan 8.370 nan 0.000 0.523 143 M N 1.722 121.485 119.600 0.273 0.000 2.194 143 M HA 0.243 4.723 4.480 0.000 0.000 0.347 143 M C -2.495 173.987 176.300 0.303 0.000 1.439 143 M CA -1.521 53.959 55.300 0.300 0.000 1.131 143 M CB 0.976 33.756 32.600 0.300 0.000 1.733 143 M HN -0.343 nan 8.290 nan 0.000 0.467 144 P HA 0.075 nan 4.420 nan 0.000 0.264 144 P C -2.368 175.004 177.300 0.121 0.000 1.183 144 P CA -0.735 62.369 63.100 0.006 0.000 0.763 144 P CB 0.018 31.509 31.700 -0.348 0.000 0.807 145 P HA -0.207 nan 4.420 nan 0.000 0.218 145 P C 1.288 178.698 177.300 0.184 0.000 1.146 145 P CA 1.292 64.571 63.100 0.299 0.000 0.813 145 P CB -0.171 31.718 31.700 0.315 0.000 0.778 146 E N -1.729 118.530 120.200 0.098 0.000 2.347 146 E HA -0.171 4.179 4.350 0.000 0.000 0.196 146 E C 1.020 177.723 176.600 0.171 0.000 1.008 146 E CA 1.242 57.671 56.400 0.049 0.000 0.852 146 E CB -0.792 28.948 29.700 0.065 0.000 0.783 146 E HN 0.306 nan 8.360 nan 0.000 0.505 147 Y N 1.169 121.539 120.300 0.116 0.000 2.301 147 Y HA 0.364 4.914 4.550 0.001 0.000 0.295 147 Y C 2.751 178.697 175.900 0.077 0.000 1.126 147 Y CA -0.072 58.075 58.100 0.078 0.000 1.154 147 Y CB -1.051 37.459 38.460 0.083 0.000 1.075 147 Y HN 0.107 nan 8.280 nan 0.000 0.534 148 A N 0.293 123.278 122.820 0.275 0.000 2.084 148 A HA -0.100 4.220 4.320 0.000 0.000 0.221 148 A C 2.286 179.972 177.584 0.170 0.000 1.161 148 A CA 1.868 54.019 52.037 0.189 0.000 0.653 148 A CB -0.931 18.116 19.000 0.077 0.000 0.802 148 A HN 0.346 nan 8.150 nan 0.000 0.457 149 A N -1.143 121.773 122.820 0.161 0.000 2.178 149 A HA 0.393 4.713 4.320 0.000 0.000 0.211 149 A C 1.540 179.180 177.584 0.093 0.000 1.157 149 A CA 0.385 52.502 52.037 0.132 0.000 0.780 149 A CB -0.179 18.882 19.000 0.101 0.000 0.828 149 A HN 0.417 nan 8.150 nan 0.000 0.476 150 L N -0.595 120.674 121.223 0.076 0.000 2.685 150 L HA 0.124 4.464 4.340 0.000 0.000 0.233 150 L C 1.957 178.787 176.870 -0.066 0.000 1.173 150 L CA 0.053 54.903 54.840 0.016 0.000 0.961 150 L CB -0.015 42.059 42.059 0.025 0.000 1.217 150 L HN 0.456 nan 8.230 nan 0.000 0.478 151 Q N -0.094 119.648 119.800 -0.097 0.000 2.204 151 Q HA -0.115 4.225 4.340 0.000 0.000 0.198 151 Q C 1.717 177.330 176.000 -0.646 0.000 0.946 151 Q CA 0.808 56.435 55.803 -0.293 0.000 0.859 151 Q CB 0.361 28.990 28.738 -0.181 0.000 0.946 151 Q HN 0.471 nan 8.270 nan 0.000 0.474 152 E N 0.327 120.215 120.200 -0.521 0.000 2.017 152 E HA -0.166 4.185 4.350 0.000 0.000 0.193 152 E C -0.913 175.497 176.600 -0.317 0.000 0.997 152 E CA 1.226 57.334 56.400 -0.488 0.000 0.804 152 E CB -0.455 29.181 29.700 -0.106 0.000 0.757 152 E HN 0.278 nan 8.360 nan 0.000 0.448 153 P HA -0.110 nan 4.420 nan 0.000 0.225 153 P C 1.561 178.765 177.300 -0.159 0.000 1.156 153 P CA 0.869 63.895 63.100 -0.123 0.000 0.787 153 P CB -0.000 31.669 31.700 -0.052 0.000 0.802 154 L N -0.254 120.846 121.223 -0.205 0.000 2.083 154 L HA -0.098 4.242 4.340 0.000 0.000 0.209 154 L C 2.799 179.508 176.870 -0.268 0.000 1.083 154 L CA 1.735 56.448 54.840 -0.212 0.000 0.752 154 L CB -1.371 40.562 42.059 -0.209 0.000 0.899 154 L HN 0.054 nan 8.230 nan 0.000 0.433 155 G N -0.086 108.467 108.800 -0.411 0.000 2.491 155 G HA2 -0.337 3.624 3.960 0.000 0.000 0.218 155 G HA3 -0.337 3.624 3.960 0.000 0.000 0.218 155 G C 1.217 175.970 174.900 -0.245 0.000 1.180 155 G CA 1.300 46.145 45.100 -0.424 0.000 0.774 155 G HN 0.486 nan 8.290 nan 0.000 0.562 156 N N 1.043 119.631 118.700 -0.185 0.000 2.049 156 N HA -0.204 4.536 4.740 0.000 0.000 0.198 156 N C 2.476 177.972 175.510 -0.022 0.000 1.030 156 N CA 1.370 54.369 53.050 -0.085 0.000 0.870 156 N CB -0.256 38.207 38.487 -0.040 0.000 1.045 156 N HN 0.383 nan 8.380 nan 0.000 0.434 157 A N 0.526 123.345 122.820 -0.002 0.000 1.969 157 A HA -0.052 4.269 4.320 0.000 0.000 0.218 157 A C 2.390 179.975 177.584 0.002 0.000 1.169 157 A CA 1.049 53.130 52.037 0.074 0.000 0.635 157 A CB -0.480 18.510 19.000 -0.017 0.000 0.810 157 A HN 0.140 nan 8.150 nan 0.000 0.445 158 V N 0.153 120.016 119.914 -0.086 0.000 2.302 158 V HA -0.167 3.953 4.120 0.000 0.000 0.243 158 V C 2.041 178.056 176.094 -0.132 0.000 1.036 158 V CA 2.172 64.406 62.300 -0.111 0.000 1.020 158 V CB -0.685 31.047 31.823 -0.152 0.000 0.657 158 V HN 0.457 nan 8.190 nan 0.000 0.453 159 D N -0.341 119.967 120.400 -0.154 0.000 2.265 159 D HA -0.122 4.518 4.640 0.000 0.000 0.208 159 D C 2.125 178.329 176.300 -0.159 0.000 0.977 159 D CA 1.575 55.465 54.000 -0.183 0.000 0.871 159 D CB -0.034 40.690 40.800 -0.126 0.000 0.925 159 D HN 0.433 nan 8.370 nan 0.000 0.485 160 T N -0.899 113.581 114.554 -0.122 0.000 2.904 160 T HA 0.000 4.351 4.350 0.000 0.000 0.243 160 T C 2.235 176.863 174.700 -0.121 0.000 1.024 160 T CA 0.291 62.298 62.100 -0.155 0.000 1.158 160 T CB -0.372 68.364 68.868 -0.219 0.000 0.867 160 T HN -0.103 nan 8.240 nan 0.000 0.429 161 V N 1.778 121.671 119.914 -0.036 0.000 2.282 161 V HA -0.094 4.026 4.120 0.000 0.000 0.249 161 V C 1.700 177.749 176.094 -0.075 0.000 1.057 161 V CA 1.623 63.909 62.300 -0.024 0.000 1.032 161 V CB -0.586 31.242 31.823 0.009 0.000 0.645 161 V HN 0.419 nan 8.190 nan 0.000 0.447 162 L N -0.228 120.929 121.223 -0.110 0.000 3.034 162 L HA 0.400 4.740 4.340 0.000 0.000 0.245 162 L C 1.678 178.432 176.870 -0.193 0.000 1.295 162 L CA 0.218 54.981 54.840 -0.129 0.000 1.068 162 L CB 0.014 42.004 42.059 -0.114 0.000 1.426 162 L HN 0.191 nan 8.230 nan 0.000 0.531 163 A N -0.294 122.380 122.820 -0.244 0.000 2.206 163 A HA 0.471 4.791 4.320 0.000 0.000 0.211 163 A C 1.145 178.480 177.584 -0.415 0.000 1.158 163 A CA 0.935 52.742 52.037 -0.384 0.000 0.761 163 A CB -0.078 18.635 19.000 -0.478 0.000 0.801 163 A HN 0.451 nan 8.150 nan 0.000 0.473 164 G N -1.116 107.541 108.800 -0.237 0.000 2.749 164 G HA2 0.537 4.497 3.960 0.000 0.000 0.300 164 G HA3 0.537 4.497 3.960 0.000 0.000 0.300 164 G C -3.204 171.652 174.900 -0.073 0.000 1.352 164 G CA -1.015 44.008 45.100 -0.129 0.000 0.789 164 G HN -0.028 nan 8.290 nan 0.000 0.509 165 P HA 0.211 nan 4.420 nan 0.000 0.267 165 P C -0.006 177.288 177.300 -0.009 0.000 1.200 165 P CA 0.137 63.227 63.100 -0.018 0.000 0.772 165 P CB 1.965 33.664 31.700 -0.001 0.000 0.855 166 I N -0.112 120.456 120.570 -0.003 0.000 4.779 166 I HA 0.148 4.318 4.170 0.000 0.000 0.339 166 I C 0.439 176.572 176.117 0.025 0.000 1.293 166 I CA -0.168 61.139 61.300 0.011 0.000 1.324 166 I CB 0.483 38.486 38.000 0.004 0.000 1.424 166 I HN 0.280 nan 8.210 nan 0.000 0.489 167 A N 0.731 123.564 122.820 0.021 0.000 2.520 167 A HA 0.406 4.726 4.320 0.000 0.000 0.245 167 A C 1.397 179.007 177.584 0.043 0.000 1.072 167 A CA 0.846 52.901 52.037 0.029 0.000 0.761 167 A CB -0.481 18.530 19.000 0.018 0.000 1.004 167 A HN 0.930 nan 8.150 nan 0.000 0.499 168 G N 2.021 110.860 108.800 0.065 0.000 2.168 168 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 168 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 168 G C 0.279 175.236 174.900 0.095 0.000 0.997 168 G CA 0.724 45.876 45.100 0.086 0.000 0.708 168 G HN 0.927 nan 8.290 nan 0.000 0.520 169 R N 0.739 121.290 120.500 0.084 0.000 2.295 169 R HA 0.483 4.823 4.340 0.000 0.000 0.324 169 R C 0.594 176.930 176.300 0.060 0.000 0.968 169 R CA 0.148 56.288 56.100 0.066 0.000 0.837 169 R CB 1.267 31.596 30.300 0.049 0.000 1.133 169 R HN 0.425 nan 8.270 nan 0.000 0.450 170 S N 1.630 117.356 115.700 0.043 0.000 2.498 170 S HA 0.122 4.592 4.470 0.000 0.000 0.281 170 S C 0.040 174.660 174.600 0.034 0.000 1.265 170 S CA -0.401 57.806 58.200 0.012 0.000 1.071 170 S CB 0.987 64.177 63.200 -0.016 0.000 0.894 170 S HN 0.434 nan 8.310 nan 0.000 0.491 171 T N 4.275 118.852 114.554 0.039 0.000 2.807 171 T HA 0.508 4.858 4.350 0.000 0.000 0.279 171 T C -0.745 174.013 174.700 0.097 0.000 0.993 171 T CA -0.626 61.519 62.100 0.074 0.000 0.970 171 T CB 1.171 70.082 68.868 0.071 0.000 0.950 171 T HN 0.651 nan 8.240 nan 0.000 0.441 172 L N 4.652 125.967 121.223 0.154 0.000 2.305 172 L HA 0.661 5.001 4.340 0.000 0.000 0.284 172 L C -1.178 175.851 176.870 0.265 0.000 1.013 172 L CA -0.518 54.441 54.840 0.198 0.000 0.819 172 L CB 0.530 42.715 42.059 0.210 0.000 1.227 172 L HN 0.641 nan 8.230 nan 0.000 0.417 173 I N 4.529 125.225 120.570 0.211 0.000 2.339 173 I HA 0.322 4.493 4.170 0.000 0.000 0.290 173 I C -0.099 176.157 176.117 0.232 0.000 0.994 173 I CA -0.516 60.925 61.300 0.234 0.000 1.191 173 I CB 1.814 39.913 38.000 0.166 0.000 1.343 173 I HN 0.693 nan 8.210 nan 0.000 0.458 174 T N 2.047 116.785 114.554 0.306 0.000 2.744 174 T HA 0.702 5.053 4.350 0.000 0.000 0.291 174 T C 0.162 174.978 174.700 0.194 0.000 0.957 174 T CA -0.670 61.575 62.100 0.242 0.000 1.002 174 T CB 1.309 70.374 68.868 0.328 0.000 0.919 174 T HN 1.091 nan 8.240 nan 0.000 0.468 175 G N 1.401 110.256 108.800 0.092 0.000 3.448 175 G HA2 0.394 4.354 3.960 0.000 0.000 0.685 175 G HA3 0.394 4.354 3.960 0.000 0.000 0.685 175 G C -0.033 174.850 174.900 -0.028 0.000 1.151 175 G CA -0.568 44.563 45.100 0.051 0.000 1.023 175 G HN 1.457 nan 8.290 nan 0.000 0.499 176 A N 1.884 124.657 122.820 -0.079 0.000 3.159 176 A HA 0.783 5.103 4.320 0.000 0.000 0.301 176 A C 1.313 178.817 177.584 -0.133 0.000 1.271 176 A CA 0.938 52.891 52.037 -0.139 0.000 0.998 176 A CB -0.146 18.767 19.000 -0.145 0.000 1.101 176 A HN 2.042 nan 8.150 nan 0.000 0.610 177 G N 0.107 108.846 108.800 -0.102 0.000 2.588 177 G HA2 0.451 4.411 3.960 0.000 0.000 0.281 177 G HA3 0.451 4.411 3.960 0.000 0.000 0.281 177 G C -0.905 173.924 174.900 -0.118 0.000 1.236 177 G CA -1.162 43.892 45.100 -0.076 0.000 0.969 177 G HN 0.140 nan 8.290 nan 0.000 0.504 178 P HA -0.207 nan 4.420 nan 0.000 0.219 178 P C 2.065 179.279 177.300 -0.143 0.000 1.161 178 P CA 1.301 64.341 63.100 -0.099 0.000 0.909 178 P CB 0.075 31.739 31.700 -0.059 0.000 0.793 179 L N -1.168 119.983 121.223 -0.121 0.000 2.093 179 L HA -0.077 4.263 4.340 0.000 0.000 0.208 179 L C 2.860 179.396 176.870 -0.556 0.000 1.085 179 L CA 1.848 56.595 54.840 -0.156 0.000 0.755 179 L CB -1.452 40.642 42.059 0.058 0.000 0.904 179 L HN 0.073 nan 8.230 nan 0.000 0.435 180 G N -0.344 108.084 108.800 -0.621 0.000 2.432 180 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 180 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 180 G C 1.612 176.133 174.900 -0.633 0.000 1.135 180 G CA 0.455 44.974 45.100 -0.968 0.000 0.767 180 G HN 0.226 nan 8.290 nan 0.000 0.550 181 L N -0.221 120.769 121.223 -0.388 0.000 2.044 181 L HA 0.069 4.409 4.340 0.000 0.000 0.205 181 L C 2.853 179.571 176.870 -0.254 0.000 1.075 181 L CA 0.467 55.147 54.840 -0.267 0.000 0.747 181 L CB -0.378 41.562 42.059 -0.198 0.000 0.903 181 L HN 0.160 nan 8.230 nan 0.000 0.435 182 L N -0.424 120.644 121.223 -0.258 0.000 2.079 182 L HA -0.159 4.181 4.340 0.000 0.000 0.210 182 L C 2.650 179.382 176.870 -0.230 0.000 1.081 182 L CA 1.352 56.066 54.840 -0.211 0.000 0.752 182 L CB -1.190 40.763 42.059 -0.177 0.000 0.896 182 L HN 0.337 nan 8.230 nan 0.000 0.433 183 G N 0.478 109.040 108.800 -0.397 0.000 2.421 183 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 183 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 183 G C 1.570 176.353 174.900 -0.196 0.000 1.171 183 G CA 0.766 45.650 45.100 -0.359 0.000 0.775 183 G HN 0.305 nan 8.290 nan 0.000 0.543 184 I N 1.366 121.796 120.570 -0.232 0.000 2.252 184 I HA -0.128 4.042 4.170 0.000 0.000 0.245 184 I C 3.285 179.348 176.117 -0.090 0.000 1.102 184 I CA 0.906 62.134 61.300 -0.119 0.000 1.385 184 I CB -0.281 37.645 38.000 -0.124 0.000 1.064 184 I HN 0.240 nan 8.210 nan 0.000 0.414 185 A N 0.732 123.483 122.820 -0.114 0.000 1.877 185 A HA -0.139 4.181 4.320 0.000 0.000 0.216 185 A C 2.429 179.965 177.584 -0.080 0.000 1.186 185 A CA 1.676 53.654 52.037 -0.098 0.000 0.620 185 A CB -0.991 17.936 19.000 -0.120 0.000 0.822 185 A HN 0.232 nan 8.150 nan 0.000 0.443 186 V N -0.240 119.624 119.914 -0.084 0.000 2.469 186 V HA -0.252 3.868 4.120 0.000 0.000 0.251 186 V C 2.919 178.992 176.094 -0.035 0.000 1.064 186 V CA 1.983 64.245 62.300 -0.062 0.000 1.066 186 V CB -1.117 30.668 31.823 -0.063 0.000 0.667 186 V HN 0.631 nan 8.190 nan 0.000 0.461 187 A N -0.656 122.150 122.820 -0.024 0.000 1.903 187 A HA -0.053 4.268 4.320 0.000 0.000 0.213 187 A C 2.255 179.846 177.584 0.011 0.000 1.185 187 A CA 0.875 52.913 52.037 0.002 0.000 0.628 187 A CB -0.316 18.697 19.000 0.021 0.000 0.830 187 A HN 0.350 nan 8.150 nan 0.000 0.446 188 K N 0.552 120.954 120.400 0.004 0.000 2.063 188 K HA -0.093 4.228 4.320 0.000 0.000 0.208 188 K C 2.153 178.754 176.600 0.002 0.000 1.048 188 K CA 1.492 57.788 56.287 0.014 0.000 0.928 188 K CB -0.966 31.534 32.500 -0.000 0.000 0.713 188 K HN 0.449 nan 8.250 nan 0.000 0.442 189 A N 1.139 123.949 122.820 -0.016 0.000 1.930 189 A HA -0.102 4.219 4.320 0.000 0.000 0.217 189 A C 2.147 179.725 177.584 -0.010 0.000 1.175 189 A CA 1.825 53.850 52.037 -0.020 0.000 0.627 189 A CB -0.502 18.477 19.000 -0.035 0.000 0.815 189 A HN 0.289 nan 8.150 nan 0.000 0.443 190 S N -1.066 114.630 115.700 -0.008 0.000 2.595 190 S HA 0.287 4.758 4.470 0.000 0.000 0.235 190 S C 1.401 176.009 174.600 0.013 0.000 0.974 190 S CA 0.898 59.098 58.200 -0.001 0.000 0.942 190 S CB -0.333 62.863 63.200 -0.007 0.000 0.766 190 S HN 1.712 nan 8.310 nan 0.000 0.536 191 G N 1.045 109.859 108.800 0.024 0.000 2.136 191 G HA2 -0.156 3.804 3.960 0.000 0.000 0.242 191 G HA3 -0.156 3.804 3.960 0.000 0.000 0.242 191 G C 0.103 175.048 174.900 0.074 0.000 0.989 191 G CA -0.176 44.947 45.100 0.038 0.000 0.682 191 G HN 0.898 nan 8.290 nan 0.000 0.522 192 A N -0.194 122.673 122.820 0.079 0.000 2.488 192 A HA 0.647 4.967 4.320 0.000 0.000 0.249 192 A C -0.388 177.303 177.584 0.178 0.000 1.083 192 A CA 0.586 52.682 52.037 0.098 0.000 0.768 192 A CB 0.442 19.481 19.000 0.065 0.000 1.017 192 A HN 1.687 nan 8.150 nan 0.000 0.496 193 Y N 4.015 124.339 120.300 0.040 0.000 2.333 193 Y HA 0.459 5.009 4.550 0.000 0.000 0.319 193 Y C -2.726 173.215 175.900 0.067 0.000 1.200 193 Y CA -1.593 56.538 58.100 0.053 0.000 1.084 193 Y CB 2.046 40.528 38.460 0.038 0.000 1.268 193 Y HN 0.592 nan 8.280 nan 0.000 0.422 194 P HA 0.228 nan 4.420 nan 0.000 0.278 194 P C -0.929 176.284 177.300 -0.145 0.000 1.238 194 P CA -0.247 62.447 63.100 -0.677 0.000 0.794 194 P CB 2.072 33.467 31.700 -0.508 0.000 0.955 195 V N 4.603 124.498 119.914 -0.031 0.000 2.387 195 V HA 0.134 4.254 4.120 0.000 0.000 0.260 195 V C 0.732 176.892 176.094 0.110 0.000 1.054 195 V CA -0.060 62.267 62.300 0.046 0.000 0.967 195 V CB -0.505 31.345 31.823 0.044 0.000 1.036 195 V HN 0.356 nan 8.190 nan 0.000 0.481 196 I N 5.642 126.294 120.570 0.137 0.000 2.304 196 I HA 0.354 4.525 4.170 0.000 0.000 0.291 196 I C -0.223 175.978 176.117 0.140 0.000 1.018 196 I CA -0.419 61.006 61.300 0.209 0.000 1.260 196 I CB 1.592 39.697 38.000 0.175 0.000 1.390 196 I HN 0.239 nan 8.210 nan 0.000 0.475 197 V N 5.260 125.238 119.914 0.106 0.000 2.370 197 V HA 0.214 4.334 4.120 0.000 0.000 0.283 197 V C 0.262 176.336 176.094 -0.033 0.000 1.023 197 V CA -0.404 61.917 62.300 0.034 0.000 0.857 197 V CB 1.722 33.544 31.823 -0.002 0.000 0.985 197 V HN 0.759 nan 8.190 nan 0.000 0.443 198 S N 4.244 119.929 115.700 -0.025 0.000 2.399 198 S HA 0.488 4.958 4.470 0.000 0.000 0.301 198 S C -0.521 174.025 174.600 -0.090 0.000 1.093 198 S CA -0.360 57.792 58.200 -0.080 0.000 1.077 198 S CB 0.060 63.239 63.200 -0.034 0.000 0.980 198 S HN 0.816 nan 8.310 nan 0.000 0.494 199 E N 5.494 125.603 120.200 -0.151 0.000 2.278 199 E HA 0.500 4.851 4.350 0.000 0.000 0.272 199 E C -2.553 173.888 176.600 -0.265 0.000 0.890 199 E CA -1.954 54.343 56.400 -0.172 0.000 0.770 199 E CB 1.757 31.380 29.700 -0.128 0.000 1.212 199 E HN 0.256 nan 8.360 nan 0.000 0.415 200 P HA -0.013 nan 4.420 nan 0.000 0.215 200 P C 0.093 177.245 177.300 -0.248 0.000 1.157 200 P CA 0.404 63.170 63.100 -0.556 0.000 0.856 200 P CB 0.190 31.278 31.700 -1.019 0.000 0.786 201 S N 0.179 115.792 115.700 -0.145 0.000 2.546 201 S HA -0.081 4.389 4.470 0.000 0.000 0.290 201 S C 1.358 175.948 174.600 -0.016 0.000 1.290 201 S CA -0.199 57.985 58.200 -0.027 0.000 1.069 201 S CB -0.017 63.200 63.200 0.028 0.000 0.846 201 S HN 0.157 nan 8.310 nan 0.000 0.495 202 E N 4.072 124.294 120.200 0.036 0.000 2.230 202 E HA -0.091 4.259 4.350 0.000 0.000 0.192 202 E C 1.411 178.059 176.600 0.080 0.000 0.987 202 E CA 0.639 57.061 56.400 0.037 0.000 0.841 202 E CB -0.187 29.545 29.700 0.053 0.000 0.783 202 E HN 0.847 nan 8.360 nan 0.000 0.481 203 F N 2.093 122.033 119.950 -0.018 0.000 2.075 203 F HA -0.057 4.471 4.527 0.001 0.000 0.297 203 F C 2.038 177.826 175.800 -0.021 0.000 1.113 203 F CA 1.598 59.592 58.000 -0.010 0.000 1.218 203 F CB -0.288 38.713 39.000 0.002 0.000 0.984 203 F HN -0.120 nan 8.300 nan 0.000 0.472 204 R N -0.023 120.355 120.500 -0.203 0.000 2.120 204 R HA -0.084 4.256 4.340 0.000 0.000 0.234 204 R C 2.322 178.495 176.300 -0.211 0.000 1.123 204 R CA 1.366 57.298 56.100 -0.280 0.000 0.975 204 R CB -0.311 29.901 30.300 -0.145 0.000 0.866 204 R HN 0.319 nan 8.270 nan 0.000 0.446 205 R N 0.375 120.792 120.500 -0.139 0.000 2.193 205 R HA -0.050 4.291 4.340 0.000 0.000 0.213 205 R C 2.077 178.310 176.300 -0.111 0.000 1.055 205 R CA 0.770 56.802 56.100 -0.113 0.000 0.995 205 R CB -0.002 30.248 30.300 -0.085 0.000 0.893 205 R HN 0.119 nan 8.270 nan 0.000 0.459 206 K N 0.935 121.260 120.400 -0.125 0.000 2.243 206 K HA 0.009 4.329 4.320 0.000 0.000 0.201 206 K C 1.784 178.289 176.600 -0.157 0.000 1.051 206 K CA 0.547 56.770 56.287 -0.106 0.000 0.970 206 K CB 0.281 32.748 32.500 -0.055 0.000 0.755 206 K HN 0.136 nan 8.250 nan 0.000 0.465 207 L N 0.313 121.379 121.223 -0.262 0.000 2.209 207 L HA 0.027 4.367 4.340 0.000 0.000 0.207 207 L C 2.502 179.255 176.870 -0.194 0.000 1.094 207 L CA 0.679 55.351 54.840 -0.279 0.000 0.790 207 L CB -0.347 41.443 42.059 -0.447 0.000 0.932 207 L HN 0.191 nan 8.230 nan 0.000 0.447 208 A N 0.569 123.282 122.820 -0.179 0.000 1.873 208 A HA -0.308 4.013 4.320 0.000 0.000 0.218 208 A C 2.275 179.801 177.584 -0.096 0.000 1.193 208 A CA 2.307 54.266 52.037 -0.130 0.000 0.629 208 A CB -0.424 18.508 19.000 -0.114 0.000 0.826 208 A HN 0.211 nan 8.150 nan 0.000 0.447 209 K N -0.423 119.925 120.400 -0.086 0.000 2.155 209 K HA -0.013 4.308 4.320 0.000 0.000 0.203 209 K C 2.042 178.603 176.600 -0.064 0.000 1.052 209 K CA 1.530 57.778 56.287 -0.065 0.000 0.948 209 K CB -0.129 32.339 32.500 -0.054 0.000 0.728 209 K HN 0.476 nan 8.250 nan 0.000 0.448 210 K N -0.377 119.978 120.400 -0.075 0.000 2.025 210 K HA -0.071 4.249 4.320 0.000 0.000 0.207 210 K C 1.758 178.319 176.600 -0.066 0.000 1.049 210 K CA 1.316 57.563 56.287 -0.066 0.000 0.933 210 K CB 0.005 32.461 32.500 -0.074 0.000 0.714 210 K HN -0.067 nan 8.250 nan 0.000 0.438 211 V N -0.464 119.400 119.914 -0.082 0.000 2.324 211 V HA -0.195 3.926 4.120 0.000 0.000 0.250 211 V C 1.602 177.656 176.094 -0.065 0.000 1.060 211 V CA 2.012 64.263 62.300 -0.082 0.000 1.042 211 V CB -0.449 31.311 31.823 -0.104 0.000 0.650 211 V HN 0.721 nan 8.190 nan 0.000 0.450 212 G N -1.782 106.983 108.800 -0.058 0.000 2.834 212 G HA2 0.156 4.116 3.960 0.000 0.000 0.217 212 G HA3 0.156 4.116 3.960 0.000 0.000 0.217 212 G C 0.195 175.078 174.900 -0.029 0.000 0.974 212 G CA -0.035 45.041 45.100 -0.039 0.000 0.826 212 G HN 0.931 nan 8.290 nan 0.000 0.584 213 A N 0.601 123.400 122.820 -0.036 0.000 2.603 213 A HA 0.367 4.687 4.320 0.000 0.000 0.235 213 A C 1.180 178.744 177.584 -0.034 0.000 1.035 213 A CA 1.272 53.299 52.037 -0.017 0.000 0.755 213 A CB 0.213 19.203 19.000 -0.016 0.000 0.954 213 A HN 0.307 nan 8.150 nan 0.000 0.511 214 D N -0.108 120.272 120.400 -0.034 0.000 2.305 214 D HA 0.099 4.739 4.640 0.000 0.000 0.206 214 D C -0.710 175.315 176.300 -0.459 0.000 0.974 214 D CA 1.479 55.362 54.000 -0.194 0.000 0.871 214 D CB 0.180 40.880 40.800 -0.168 0.000 0.947 214 D HN 0.647 nan 8.370 nan 0.000 0.516 215 Y N -0.184 120.147 120.300 0.053 0.000 2.482 215 Y HA 0.244 4.794 4.550 0.000 0.000 0.334 215 Y C -0.376 175.592 175.900 0.113 0.000 1.091 215 Y CA -1.291 56.892 58.100 0.138 0.000 1.027 215 Y CB 1.879 40.487 38.460 0.246 0.000 1.306 215 Y HN -0.304 nan 8.280 nan 0.000 0.446 216 V N 1.165 121.207 119.914 0.214 0.000 2.628 216 V HA 0.930 5.050 4.120 0.000 0.000 0.306 216 V C -1.438 174.542 176.094 -0.190 0.000 1.045 216 V CA -0.768 61.541 62.300 0.014 0.000 0.905 216 V CB 1.647 33.452 31.823 -0.031 0.000 0.997 216 V HN 0.618 nan 8.190 nan 0.000 0.436 217 V N 3.392 123.055 119.914 -0.419 0.000 2.789 217 V HA 0.604 4.725 4.120 0.000 0.000 0.311 217 V C -0.802 175.074 176.094 -0.363 0.000 1.073 217 V CA -0.619 61.267 62.300 -0.691 0.000 0.921 217 V CB 2.109 33.096 31.823 -1.392 0.000 1.009 217 V HN 1.141 nan 8.190 nan 0.000 0.426 218 N N 7.405 125.945 118.700 -0.267 0.000 2.420 218 N HA 0.464 5.204 4.740 0.000 0.000 0.249 218 N C -1.677 173.754 175.510 -0.131 0.000 1.033 218 N CA -2.185 50.749 53.050 -0.193 0.000 0.944 218 N CB 1.849 40.268 38.487 -0.114 0.000 1.113 218 N HN 0.433 nan 8.380 nan 0.000 0.502 219 P HA -0.050 nan 4.420 nan 0.000 0.230 219 P C 0.663 178.154 177.300 0.318 0.000 1.158 219 P CA 0.846 63.959 63.100 0.021 0.000 0.769 219 P CB 0.102 31.797 31.700 -0.009 0.000 0.807 220 F N 0.467 120.401 119.950 -0.025 0.000 2.317 220 F HA 0.145 4.673 4.527 0.000 0.000 0.290 220 F C 2.340 178.134 175.800 -0.012 0.000 1.075 220 F CA -0.079 57.914 58.000 -0.011 0.000 1.380 220 F CB -1.322 37.677 39.000 -0.002 0.000 1.093 220 F HN -0.016 nan 8.300 nan 0.000 0.524 221 E N 0.385 120.679 120.200 0.158 0.000 2.028 221 E HA -0.100 4.251 4.350 0.000 0.000 0.190 221 E C 0.496 177.134 176.600 0.063 0.000 0.984 221 E CA 1.107 57.557 56.400 0.084 0.000 0.800 221 E CB 0.033 29.759 29.700 0.044 0.000 0.758 221 E HN 0.507 nan 8.360 nan 0.000 0.448 222 E N 0.383 120.609 120.200 0.043 0.000 2.416 222 E HA 0.218 4.568 4.350 0.000 0.000 0.273 222 E C -1.188 175.435 176.600 0.039 0.000 0.935 222 E CA -0.957 55.471 56.400 0.047 0.000 0.784 222 E CB 1.160 30.901 29.700 0.068 0.000 1.301 222 E HN -0.254 nan 8.360 nan 0.000 0.454 223 D N 1.784 122.216 120.400 0.055 0.000 2.382 223 D HA 0.071 4.711 4.640 0.000 0.000 0.259 223 D C -1.483 174.852 176.300 0.057 0.000 1.224 223 D CA -2.175 51.853 54.000 0.048 0.000 0.894 223 D CB 1.309 42.136 40.800 0.044 0.000 1.127 223 D HN 0.181 nan 8.370 nan 0.000 0.487 224 P HA -0.115 nan 4.420 nan 0.000 0.217 224 P C 1.722 179.062 177.300 0.067 0.000 1.154 224 P CA 0.318 63.422 63.100 0.007 0.000 0.841 224 P CB 0.185 31.855 31.700 -0.050 0.000 0.788 225 V N 1.559 121.481 119.914 0.013 0.000 2.250 225 V HA -0.292 3.829 4.120 0.000 0.000 0.253 225 V C 2.704 178.812 176.094 0.022 0.000 1.065 225 V CA 2.247 64.544 62.300 -0.005 0.000 1.039 225 V CB -1.244 30.559 31.823 -0.033 0.000 0.647 225 V HN 0.166 nan 8.190 nan 0.000 0.446 226 K N -0.674 119.753 120.400 0.045 0.000 2.097 226 K HA -0.163 4.157 4.320 0.000 0.000 0.205 226 K C 2.139 178.767 176.600 0.047 0.000 1.050 226 K CA 1.740 58.048 56.287 0.036 0.000 0.938 226 K CB -0.383 32.145 32.500 0.046 0.000 0.718 226 K HN 0.489 nan 8.250 nan 0.000 0.442 227 F N 1.190 121.104 119.950 -0.060 0.000 2.113 227 F HA -0.198 4.329 4.527 0.000 0.000 0.297 227 F C 2.070 177.797 175.800 -0.123 0.000 1.103 227 F CA 1.121 59.074 58.000 -0.079 0.000 1.248 227 F CB -0.201 38.764 39.000 -0.058 0.000 0.999 227 F HN -0.237 nan 8.300 nan 0.000 0.475 228 V N 0.656 120.643 119.914 0.121 0.000 2.332 228 V HA -0.360 3.760 4.120 0.000 0.000 0.248 228 V C 2.420 178.450 176.094 -0.107 0.000 1.055 228 V CA 1.888 64.179 62.300 -0.016 0.000 1.038 228 V CB -0.597 31.233 31.823 0.011 0.000 0.651 228 V HN 0.351 nan 8.190 nan 0.000 0.450 229 M N -0.529 119.027 119.600 -0.074 0.000 2.267 229 M HA -0.147 4.333 4.480 0.000 0.000 0.263 229 M C 1.793 178.019 176.300 -0.124 0.000 1.063 229 M CA 1.486 56.736 55.300 -0.083 0.000 1.090 229 M CB -1.268 31.300 32.600 -0.053 0.000 1.392 229 M HN 0.401 nan 8.290 nan 0.000 0.422 230 D N 0.156 120.444 120.400 -0.186 0.000 2.149 230 D HA 0.054 4.695 4.640 0.000 0.000 0.206 230 D C 2.209 178.350 176.300 -0.266 0.000 0.967 230 D CA 0.840 54.713 54.000 -0.212 0.000 0.848 230 D CB -0.098 40.549 40.800 -0.254 0.000 0.998 230 D HN 0.319 nan 8.370 nan 0.000 0.474 231 I N 1.186 121.506 120.570 -0.416 0.000 2.208 231 I HA -0.233 3.938 4.170 0.000 0.000 0.245 231 I C 1.973 177.943 176.117 -0.246 0.000 1.097 231 I CA 1.582 62.615 61.300 -0.444 0.000 1.363 231 I CB -0.249 37.305 38.000 -0.744 0.000 1.051 231 I HN 0.065 nan 8.210 nan 0.000 0.413 232 T N -3.648 110.794 114.554 -0.187 0.000 3.206 232 T HA 0.162 4.513 4.350 0.000 0.000 0.253 232 T C 0.497 175.151 174.700 -0.077 0.000 1.042 232 T CA 0.001 62.034 62.100 -0.111 0.000 0.931 232 T CB -0.220 68.597 68.868 -0.086 0.000 1.029 232 T HN 0.308 nan 8.240 nan 0.000 0.564 233 D N 0.615 120.963 120.400 -0.087 0.000 2.837 233 D HA -0.142 4.498 4.640 0.000 0.000 0.230 233 D C 1.253 177.525 176.300 -0.048 0.000 1.152 233 D CA 1.679 55.642 54.000 -0.060 0.000 0.736 233 D CB -1.416 39.360 40.800 -0.040 0.000 1.084 233 D HN 0.892 nan 8.370 nan 0.000 0.429 234 G N -1.943 106.824 108.800 -0.055 0.000 2.176 234 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 234 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 234 G C 1.214 176.095 174.900 -0.032 0.000 0.979 234 G CA 0.967 46.043 45.100 -0.041 0.000 0.641 234 G HN 1.174 nan 8.290 nan 0.000 0.530 235 A N -0.068 122.733 122.820 -0.031 0.000 1.968 235 A HA 0.559 4.879 4.320 0.000 0.000 0.217 235 A C 2.384 179.958 177.584 -0.016 0.000 1.169 235 A CA 2.212 54.238 52.037 -0.018 0.000 0.638 235 A CB -0.473 18.520 19.000 -0.013 0.000 0.812 235 A HN 2.689 nan 8.150 nan 0.000 0.446 236 G N -1.876 106.909 108.800 -0.026 0.000 2.712 236 G HA2 0.154 4.114 3.960 0.000 0.000 0.683 236 G HA3 0.154 4.114 3.960 0.000 0.000 0.683 236 G C -0.115 174.778 174.900 -0.011 0.000 1.320 236 G CA -0.218 44.868 45.100 -0.023 0.000 0.847 236 G HN 1.657 nan 8.290 nan 0.000 0.553 237 V N -2.068 117.847 119.914 0.003 0.000 2.785 237 V HA 0.781 4.901 4.120 0.000 0.000 0.300 237 V C 1.284 177.408 176.094 0.051 0.000 1.062 237 V CA 0.832 63.150 62.300 0.030 0.000 1.029 237 V CB 1.687 33.548 31.823 0.062 0.000 1.024 237 V HN 1.117 nan 8.190 nan 0.000 0.477 238 E N 2.249 122.480 120.200 0.052 0.000 2.190 238 E HA 0.177 4.527 4.350 0.000 0.000 0.191 238 E C 0.121 176.766 176.600 0.075 0.000 0.978 238 E CA 0.386 56.820 56.400 0.056 0.000 0.839 238 E CB 0.608 30.335 29.700 0.046 0.000 0.787 238 E HN 0.676 nan 8.360 nan 0.000 0.473 239 V N 1.623 121.590 119.914 0.087 0.000 2.487 239 V HA 0.297 4.418 4.120 0.000 0.000 0.298 239 V C -1.157 175.038 176.094 0.168 0.000 1.028 239 V CA -0.826 61.532 62.300 0.096 0.000 0.860 239 V CB 1.444 33.300 31.823 0.054 0.000 0.991 239 V HN 0.153 nan 8.190 nan 0.000 0.427 240 F N 6.956 126.918 119.950 0.021 0.000 2.375 240 F HA 0.657 5.184 4.527 0.000 0.000 0.361 240 F C -0.730 175.075 175.800 0.009 0.000 1.117 240 F CA -1.332 56.680 58.000 0.019 0.000 1.037 240 F CB 0.978 39.986 39.000 0.014 0.000 1.192 240 F HN 0.328 nan 8.300 nan 0.000 0.452 241 L N 5.916 126.947 121.223 -0.320 0.000 2.264 241 L HA 0.389 4.729 4.340 0.000 0.000 0.287 241 L C 0.108 176.613 176.870 -0.607 0.000 1.039 241 L CA -0.660 53.899 54.840 -0.469 0.000 0.829 241 L CB 0.875 42.856 42.059 -0.130 0.000 1.211 241 L HN 0.482 nan 8.230 nan 0.000 0.427 242 E N 2.655 122.359 120.200 -0.827 0.000 2.052 242 E HA 0.152 4.502 4.350 0.000 0.000 0.283 242 E C -0.243 176.097 176.600 -0.433 0.000 1.071 242 E CA 0.029 56.147 56.400 -0.470 0.000 0.851 242 E CB 0.727 30.233 29.700 -0.323 0.000 1.066 242 E HN 0.426 nan 8.360 nan 0.000 0.396 243 F N 1.001 120.897 119.950 -0.090 0.000 2.500 243 F HA -0.075 4.452 4.527 0.001 0.000 0.285 243 F C 2.421 178.160 175.800 -0.100 0.000 1.088 243 F CA 0.710 58.654 58.000 -0.093 0.000 1.432 243 F CB -0.166 38.789 39.000 -0.075 0.000 1.131 243 F HN 0.430 nan 8.300 nan 0.000 0.582 244 S N -0.069 115.683 115.700 0.087 0.000 2.399 244 S HA -0.025 4.445 4.470 0.000 0.000 0.231 244 S C 2.039 176.570 174.600 -0.116 0.000 1.022 244 S CA 0.914 59.123 58.200 0.015 0.000 0.983 244 S CB -1.169 62.062 63.200 0.053 0.000 0.803 244 S HN 0.598 nan 8.310 nan 0.000 0.480 245 G N 1.285 109.893 108.800 -0.319 0.000 2.179 245 G HA2 -0.104 3.857 3.960 0.000 0.000 0.257 245 G HA3 -0.104 3.857 3.960 0.000 0.000 0.257 245 G C 0.106 174.799 174.900 -0.344 0.000 1.010 245 G CA 0.145 44.774 45.100 -0.785 0.000 0.736 245 G HN 1.402 nan 8.290 nan 0.000 0.513 246 A N 0.185 123.031 122.820 0.044 0.000 2.310 246 A HA 0.737 5.058 4.320 0.000 0.000 0.300 246 A C -0.196 177.679 177.584 0.484 0.000 1.269 246 A CA -0.697 51.475 52.037 0.225 0.000 0.909 246 A CB 0.802 19.911 19.000 0.181 0.000 1.144 246 A HN 0.102 nan 8.150 nan 0.000 0.540 247 P HA -0.239 nan 4.420 nan 0.000 0.217 247 P C 1.436 178.817 177.300 0.135 0.000 1.158 247 P CA 1.455 64.708 63.100 0.255 0.000 0.887 247 P CB 0.284 32.084 31.700 0.166 0.000 0.792 248 K N -0.445 120.041 120.400 0.144 0.000 2.152 248 K HA -0.079 4.241 4.320 0.000 0.000 0.206 248 K C 1.968 178.636 176.600 0.112 0.000 1.048 248 K CA 1.620 57.970 56.287 0.104 0.000 0.933 248 K CB -1.139 31.431 32.500 0.117 0.000 0.721 248 K HN 0.010 nan 8.250 nan 0.000 0.447 249 A N 0.246 123.178 122.820 0.187 0.000 1.897 249 A HA -0.081 4.240 4.320 0.000 0.000 0.215 249 A C 2.013 179.736 177.584 0.232 0.000 1.181 249 A CA 1.285 53.439 52.037 0.196 0.000 0.620 249 A CB -0.684 18.462 19.000 0.243 0.000 0.821 249 A HN 0.317 nan 8.150 nan 0.000 0.443 250 L N 0.429 121.841 121.223 0.315 0.000 2.021 250 L HA -0.248 4.092 4.340 0.000 0.000 0.215 250 L C 2.249 179.148 176.870 0.047 0.000 1.074 250 L CA 2.926 57.932 54.840 0.277 0.000 0.760 250 L CB -0.770 41.279 42.059 -0.017 0.000 0.889 250 L HN 0.629 nan 8.230 nan 0.000 0.433 251 E N -1.265 118.904 120.200 -0.051 0.000 2.077 251 E HA -0.260 4.090 4.350 0.000 0.000 0.193 251 E C 2.121 178.621 176.600 -0.166 0.000 0.989 251 E CA 1.466 57.796 56.400 -0.118 0.000 0.800 251 E CB -0.151 29.498 29.700 -0.085 0.000 0.746 251 E HN 0.722 nan 8.360 nan 0.000 0.452 252 Q N -0.378 119.328 119.800 -0.158 0.000 2.172 252 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 252 Q C 2.238 177.991 176.000 -0.412 0.000 0.964 252 Q CA 0.952 56.636 55.803 -0.198 0.000 0.855 252 Q CB -0.094 28.579 28.738 -0.107 0.000 0.918 252 Q HN 0.397 nan 8.270 nan 0.000 0.444 253 G N 1.659 109.987 108.800 -0.786 0.000 2.459 253 G HA2 -0.258 3.703 3.960 0.000 0.000 0.217 253 G HA3 -0.258 3.703 3.960 0.000 0.000 0.217 253 G C 1.415 175.610 174.900 -1.175 0.000 1.183 253 G CA 0.770 44.744 45.100 -1.876 0.000 0.776 253 G HN 0.194 nan 8.290 nan 0.000 0.552 254 L N 0.110 120.944 121.223 -0.649 0.000 2.127 254 L HA -0.108 4.232 4.340 0.000 0.000 0.211 254 L C 2.900 179.658 176.870 -0.188 0.000 1.089 254 L CA 1.421 56.118 54.840 -0.238 0.000 0.757 254 L CB -0.307 41.671 42.059 -0.135 0.000 0.899 254 L HN 0.218 nan 8.230 nan 0.000 0.434 255 K N 0.029 120.308 120.400 -0.202 0.000 2.155 255 K HA -0.014 4.306 4.320 0.000 0.000 0.203 255 K C 2.277 178.803 176.600 -0.123 0.000 1.052 255 K CA 1.045 57.253 56.287 -0.133 0.000 0.948 255 K CB -0.168 32.262 32.500 -0.117 0.000 0.728 255 K HN 0.264 nan 8.250 nan 0.000 0.448 256 A N 1.704 124.411 122.820 -0.188 0.000 1.930 256 A HA -0.035 4.285 4.320 0.000 0.000 0.217 256 A C 1.168 178.698 177.584 -0.090 0.000 1.175 256 A CA 0.604 52.552 52.037 -0.149 0.000 0.627 256 A CB -0.479 18.389 19.000 -0.220 0.000 0.815 256 A HN 0.054 nan 8.150 nan 0.000 0.443 257 V N 0.842 120.705 119.914 -0.085 0.000 2.673 257 V HA 0.177 4.297 4.120 0.000 0.000 0.303 257 V C 0.969 177.067 176.094 0.007 0.000 1.046 257 V CA -0.032 62.273 62.300 0.008 0.000 1.126 257 V CB 0.216 32.083 31.823 0.073 0.000 0.934 257 V HN 0.367 nan 8.190 nan 0.000 0.487 258 T N 6.410 120.977 114.554 0.022 0.000 2.932 258 T HA 0.164 4.514 4.350 0.000 0.000 0.312 258 T C -2.242 172.476 174.700 0.031 0.000 1.071 258 T CA -0.719 61.394 62.100 0.021 0.000 1.128 258 T CB 0.582 69.463 68.868 0.022 0.000 0.984 258 T HN 0.636 nan 8.240 nan 0.000 0.549 259 P HA 0.209 nan 4.420 nan 0.000 0.266 259 P C 0.808 178.132 177.300 0.041 0.000 1.195 259 P CA 0.671 63.794 63.100 0.039 0.000 0.768 259 P CB 0.244 31.967 31.700 0.039 0.000 0.838 260 G N 1.497 110.325 108.800 0.045 0.000 2.184 260 G HA2 -0.191 3.769 3.960 0.000 0.000 0.264 260 G HA3 -0.191 3.769 3.960 0.000 0.000 0.264 260 G C 0.675 175.605 174.900 0.050 0.000 0.975 260 G CA -0.019 45.108 45.100 0.045 0.000 0.642 260 G HN 0.894 nan 8.290 nan 0.000 0.536 261 G N -0.906 107.927 108.800 0.055 0.000 2.651 261 G HA2 0.496 4.456 3.960 0.000 0.000 0.260 261 G HA3 0.496 4.456 3.960 0.000 0.000 0.260 261 G C 0.055 175.004 174.900 0.082 0.000 1.216 261 G CA 0.017 45.158 45.100 0.068 0.000 0.913 261 G HN 0.485 nan 8.290 nan 0.000 0.535 262 R N -0.588 119.969 120.500 0.095 0.000 2.534 262 R HA 0.506 4.846 4.340 0.000 0.000 0.301 262 R C -1.564 174.802 176.300 0.110 0.000 0.961 262 R CA -0.396 55.770 56.100 0.110 0.000 0.871 262 R CB 1.890 32.249 30.300 0.099 0.000 1.170 262 R HN 0.283 nan 8.270 nan 0.000 0.446 263 V N 2.516 122.494 119.914 0.107 0.000 2.555 263 V HA 0.428 4.548 4.120 0.000 0.000 0.302 263 V C -0.324 175.759 176.094 -0.019 0.000 1.038 263 V CA -0.713 61.599 62.300 0.021 0.000 0.887 263 V CB 2.139 34.010 31.823 0.080 0.000 0.991 263 V HN 0.772 nan 8.190 nan 0.000 0.434 264 S N 5.390 120.984 115.700 -0.177 0.000 2.456 264 S HA 0.659 5.129 4.470 0.000 0.000 0.316 264 S C -0.556 173.870 174.600 -0.290 0.000 1.089 264 S CA -0.498 57.603 58.200 -0.165 0.000 1.101 264 S CB 0.944 64.017 63.200 -0.211 0.000 0.995 264 S HN 0.521 nan 8.310 nan 0.000 0.468 265 L N 4.116 125.235 121.223 -0.173 0.000 2.265 265 L HA 0.444 4.784 4.340 0.000 0.000 0.289 265 L C 0.445 177.204 176.870 -0.185 0.000 1.033 265 L CA -0.355 54.379 54.840 -0.177 0.000 0.814 265 L CB 1.221 43.273 42.059 -0.012 0.000 1.203 265 L HN 0.630 nan 8.230 nan 0.000 0.423 266 L N 2.667 123.703 121.223 -0.312 0.000 2.600 266 L HA 0.484 4.825 4.340 0.000 0.000 0.213 266 L C 1.338 178.076 176.870 -0.221 0.000 1.045 266 L CA 0.480 55.163 54.840 -0.262 0.000 0.863 266 L CB 0.148 41.988 42.059 -0.365 0.000 1.189 266 L HN 0.519 nan 8.230 nan 0.000 0.484 267 G N 2.268 110.905 108.800 -0.273 0.000 2.138 267 G HA2 0.159 4.119 3.960 0.000 0.000 0.244 267 G HA3 0.159 4.119 3.960 0.000 0.000 0.244 267 G C -0.324 174.307 174.900 -0.448 0.000 1.166 267 G CA -0.081 44.839 45.100 -0.300 0.000 0.902 267 G HN 0.262 nan 8.290 nan 0.000 0.460 268 L N 2.064 123.080 121.223 -0.345 0.000 2.331 268 L HA 0.300 4.640 4.340 0.000 0.000 0.278 268 L C 0.134 176.706 176.870 -0.496 0.000 1.106 268 L CA -0.562 54.089 54.840 -0.314 0.000 0.824 268 L CB 0.630 42.589 42.059 -0.167 0.000 1.142 268 L HN 0.377 nan 8.230 nan 0.000 0.443 269 F N 3.633 123.582 119.950 -0.002 0.000 2.389 269 F HA 0.233 4.761 4.527 0.000 0.000 0.337 269 F C -0.856 174.947 175.800 0.006 0.000 1.112 269 F CA -1.368 56.638 58.000 0.011 0.000 1.192 269 F CB 0.140 39.150 39.000 0.016 0.000 1.185 269 F HN 0.428 nan 8.300 nan 0.000 0.552 270 P HA 0.022 nan 4.420 nan 0.000 0.247 270 P C -1.043 176.312 177.300 0.092 0.000 1.225 270 P CA 0.411 63.559 63.100 0.080 0.000 0.768 270 P CB -0.034 31.710 31.700 0.075 0.000 1.020 271 R N -2.027 118.551 120.500 0.129 0.000 5.680 271 R HA 0.111 4.452 4.340 0.000 0.000 0.244 271 R C -1.292 175.072 176.300 0.106 0.000 0.922 271 R CA -0.811 55.347 56.100 0.096 0.000 1.444 271 R CB -0.546 29.799 30.300 0.075 0.000 1.198 271 R HN -0.156 nan 8.270 nan 0.000 0.733 272 E N 1.546 121.784 120.200 0.064 0.000 3.048 272 E HA -0.023 4.327 4.350 0.000 0.000 0.280 272 E C -0.269 176.327 176.600 -0.006 0.000 0.905 272 E CA 0.960 57.377 56.400 0.029 0.000 0.977 272 E CB 0.431 30.145 29.700 0.022 0.000 0.954 272 E HN 0.311 nan 8.360 nan 0.000 0.500 273 V N 2.711 122.585 119.914 -0.066 0.000 2.680 273 V HA 0.249 4.370 4.120 0.000 0.000 0.309 273 V C 0.052 176.101 176.094 -0.075 0.000 1.052 273 V CA -0.892 61.331 62.300 -0.129 0.000 0.908 273 V CB 2.228 33.840 31.823 -0.352 0.000 1.001 273 V HN 0.615 nan 8.190 nan 0.000 0.431 274 T N 6.001 120.518 114.554 -0.062 0.000 2.743 274 T HA 0.605 4.955 4.350 0.000 0.000 0.292 274 T C -0.509 174.154 174.700 -0.062 0.000 0.972 274 T CA -0.142 61.944 62.100 -0.023 0.000 0.967 274 T CB 0.257 69.118 68.868 -0.011 0.000 0.926 274 T HN 0.294 nan 8.240 nan 0.000 0.459 275 I N 2.850 123.395 120.570 -0.041 0.000 2.498 275 I HA 0.247 4.417 4.170 0.000 0.000 0.290 275 I C 0.236 176.291 176.117 -0.103 0.000 1.032 275 I CA -1.271 59.911 61.300 -0.196 0.000 1.073 275 I CB 1.829 39.490 38.000 -0.564 0.000 1.251 275 I HN 0.543 nan 8.210 nan 0.000 0.426 276 D N 5.566 125.890 120.400 -0.127 0.000 2.542 276 D HA -0.001 4.639 4.640 0.000 0.000 0.242 276 D C 1.169 177.387 176.300 -0.138 0.000 1.207 276 D CA 0.346 54.297 54.000 -0.082 0.000 1.172 276 D CB -0.107 40.642 40.800 -0.085 0.000 1.126 276 D HN 0.294 nan 8.370 nan 0.000 0.500 277 F N 1.493 121.369 119.950 -0.122 0.000 2.120 277 F HA -0.268 4.259 4.527 0.001 0.000 0.300 277 F C 2.139 177.795 175.800 -0.239 0.000 1.095 277 F CA 0.994 58.905 58.000 -0.148 0.000 1.249 277 F CB -0.232 38.693 39.000 -0.126 0.000 0.995 277 F HN 0.285 nan 8.300 nan 0.000 0.480 278 N N 0.408 119.022 118.700 -0.143 0.000 2.025 278 N HA -0.189 4.551 4.740 0.000 0.000 0.194 278 N C 1.441 176.510 175.510 -0.736 0.000 1.044 278 N CA 1.703 54.411 53.050 -0.570 0.000 0.851 278 N CB -0.882 37.293 38.487 -0.519 0.000 1.036 278 N HN 0.308 nan 8.380 nan 0.000 0.422 279 N N 0.423 118.920 118.700 -0.338 0.000 2.354 279 N HA 0.028 4.768 4.740 0.000 0.000 0.179 279 N C 1.665 177.125 175.510 -0.082 0.000 1.021 279 N CA 0.489 53.462 53.050 -0.128 0.000 0.887 279 N CB 0.139 38.640 38.487 0.022 0.000 0.974 279 N HN 0.293 nan 8.380 nan 0.000 0.437 280 L N -0.158 120.983 121.223 -0.137 0.000 2.357 280 L HA 0.234 4.575 4.340 0.000 0.000 0.211 280 L C 1.772 178.577 176.870 -0.109 0.000 1.075 280 L CA 0.507 55.272 54.840 -0.126 0.000 0.830 280 L CB 0.124 42.074 42.059 -0.181 0.000 0.996 280 L HN -0.005 nan 8.230 nan 0.000 0.467 281 I N -1.221 119.276 120.570 -0.122 0.000 3.718 281 I HA 0.009 4.179 4.170 0.000 0.000 0.297 281 I C 2.000 178.110 176.117 -0.012 0.000 1.220 281 I CA 0.294 61.564 61.300 -0.050 0.000 1.381 281 I CB 0.427 38.408 38.000 -0.032 0.000 1.238 281 I HN 0.014 nan 8.210 nan 0.000 0.448 282 I N 0.676 121.207 120.570 -0.064 0.000 2.260 282 I HA -0.126 4.044 4.170 0.000 0.000 0.237 282 I C 2.028 178.156 176.117 0.019 0.000 1.075 282 I CA 1.302 62.565 61.300 -0.062 0.000 1.376 282 I CB -0.373 37.539 38.000 -0.146 0.000 1.107 282 I HN 0.011 nan 8.210 nan 0.000 0.420 283 F N 1.461 121.427 119.950 0.027 0.000 2.546 283 F HA -0.046 4.481 4.527 0.000 0.000 0.298 283 F C 2.049 177.855 175.800 0.011 0.000 1.120 283 F CA 0.829 58.838 58.000 0.016 0.000 1.456 283 F CB -0.993 38.013 39.000 0.010 0.000 1.088 283 F HN 0.006 nan 8.300 nan 0.000 0.572 284 K N -0.030 120.457 120.400 0.145 0.000 2.374 284 K HA 0.414 4.734 4.320 0.000 0.000 0.196 284 K C 0.990 177.634 176.600 0.073 0.000 1.023 284 K CA 0.498 56.842 56.287 0.094 0.000 1.103 284 K CB 0.107 32.639 32.500 0.053 0.000 0.848 284 K HN 0.031 nan 8.250 nan 0.000 0.528 285 A N 1.810 124.675 122.820 0.075 0.000 2.640 285 A HA -0.191 4.129 4.320 0.000 0.000 0.300 285 A C 0.129 177.740 177.584 0.045 0.000 1.499 285 A CA 0.464 52.536 52.037 0.059 0.000 0.759 285 A CB -2.252 16.785 19.000 0.062 0.000 1.048 285 A HN 0.282 nan 8.150 nan 0.000 0.450 286 L N -0.393 120.854 121.223 0.040 0.000 2.452 286 L HA 0.303 4.643 4.340 0.000 0.000 0.267 286 L C 0.976 177.861 176.870 0.024 0.000 1.188 286 L CA 0.245 55.109 54.840 0.039 0.000 0.821 286 L CB 0.699 42.781 42.059 0.038 0.000 1.102 286 L HN 0.690 nan 8.230 nan 0.000 0.470 287 E N 2.135 122.350 120.200 0.026 0.000 2.133 287 E HA 0.443 4.793 4.350 0.000 0.000 0.274 287 E C -1.662 174.916 176.600 -0.038 0.000 0.930 287 E CA -0.612 55.773 56.400 -0.026 0.000 0.770 287 E CB 1.705 31.414 29.700 0.016 0.000 1.104 287 E HN 0.321 nan 8.360 nan 0.000 0.403 288 V N 4.841 124.683 119.914 -0.121 0.000 2.409 288 V HA 0.296 4.417 4.120 0.000 0.000 0.291 288 V C -1.001 174.984 176.094 -0.182 0.000 1.020 288 V CA -0.805 61.454 62.300 -0.067 0.000 0.848 288 V CB 1.318 33.133 31.823 -0.014 0.000 0.990 288 V HN 0.708 nan 8.190 nan 0.000 0.430 289 H N 2.204 121.266 119.070 -0.013 0.000 2.539 289 H HA 0.588 5.144 4.556 0.001 0.000 0.332 289 H C 0.600 175.918 175.328 -0.017 0.000 1.031 289 H CA 0.030 56.074 56.048 -0.006 0.000 1.206 289 H CB 1.737 31.486 29.762 -0.022 0.000 1.446 289 H HN 0.877 nan 8.280 nan 0.000 0.496 290 G N 3.707 112.560 108.800 0.088 0.000 2.361 290 G HA2 0.296 4.256 3.960 0.000 0.000 0.260 290 G HA3 0.296 4.256 3.960 0.000 0.000 0.260 290 G C -0.397 174.558 174.900 0.092 0.000 1.261 290 G CA -0.379 44.763 45.100 0.070 0.000 0.897 290 G HN 0.484 nan 8.290 nan 0.000 0.499 291 I N 1.912 122.506 120.570 0.040 0.000 2.330 291 I HA 0.442 4.612 4.170 0.000 0.000 0.289 291 I C 0.336 176.480 176.117 0.046 0.000 1.001 291 I CA -0.397 60.928 61.300 0.041 0.000 1.193 291 I CB 0.907 38.873 38.000 -0.056 0.000 1.345 291 I HN 0.371 nan 8.210 nan 0.000 0.461 292 T N 3.462 118.089 114.554 0.123 0.000 2.900 292 T HA 0.687 5.038 4.350 0.000 0.000 0.303 292 T C 0.211 175.007 174.700 0.159 0.000 1.142 292 T CA 0.573 62.731 62.100 0.097 0.000 1.007 292 T CB 1.657 70.564 68.868 0.065 0.000 1.156 292 T HN 1.117 nan 8.240 nan 0.000 0.490 293 G N 3.265 112.126 108.800 0.101 0.000 2.578 293 G HA2 -0.169 3.792 3.960 0.000 0.000 0.275 293 G HA3 -0.169 3.792 3.960 0.000 0.000 0.275 293 G C -0.624 174.296 174.900 0.033 0.000 1.271 293 G CA 0.247 45.381 45.100 0.057 0.000 0.941 293 G HN 0.918 nan 8.290 nan 0.000 0.564 294 R N -1.330 119.194 120.500 0.040 0.000 2.626 294 R HA 0.422 4.763 4.340 0.000 0.000 0.274 294 R C -1.221 175.108 176.300 0.049 0.000 1.031 294 R CA -0.921 55.182 56.100 0.005 0.000 0.898 294 R CB 1.338 31.551 30.300 -0.146 0.000 1.222 294 R HN 0.662 nan 8.270 nan 0.000 0.455 295 H N 2.490 121.511 119.070 -0.082 0.000 2.955 295 H HA 0.136 4.692 4.556 0.000 0.000 0.290 295 H C -0.234 175.051 175.328 -0.071 0.000 1.047 295 H CA 0.221 56.249 56.048 -0.033 0.000 1.484 295 H CB 0.494 30.211 29.762 -0.076 0.000 1.501 295 H HN 0.120 nan 8.280 nan 0.000 0.521 296 L N 4.614 125.743 121.223 -0.156 0.000 2.288 296 L HA 0.091 4.432 4.340 0.000 0.000 0.283 296 L C -0.327 176.357 176.870 -0.309 0.000 1.072 296 L CA 0.054 54.455 54.840 -0.733 0.000 0.862 296 L CB 0.210 41.453 42.059 -1.360 0.000 1.245 296 L HN 0.836 nan 8.230 nan 0.000 0.432 297 W N 0.564 121.959 121.300 0.159 0.000 2.007 297 W HA 0.217 4.877 4.660 0.000 0.000 0.301 297 W C 1.428 178.157 176.519 0.349 0.000 0.887 297 W CA -0.361 57.114 57.345 0.216 0.000 1.625 297 W CB 0.459 30.064 29.460 0.241 0.000 1.078 297 W HN 0.398 nan 8.180 nan 0.000 0.502 298 E N 0.212 120.688 120.200 0.461 0.000 2.070 298 E HA -0.209 4.141 4.350 0.000 0.000 0.197 298 E C 1.966 178.725 176.600 0.264 0.000 1.004 298 E CA 2.645 59.257 56.400 0.354 0.000 0.805 298 E CB -0.659 29.142 29.700 0.169 0.000 0.744 298 E HN 0.024 nan 8.360 nan 0.000 0.451 299 T N -0.334 114.304 114.554 0.141 0.000 2.746 299 T HA -0.170 4.181 4.350 0.000 0.000 0.267 299 T C 1.364 176.010 174.700 -0.091 0.000 1.039 299 T CA 1.359 63.438 62.100 -0.035 0.000 1.142 299 T CB -0.481 68.307 68.868 -0.134 0.000 0.866 299 T HN 0.296 nan 8.240 nan 0.000 0.444 300 W N 0.453 121.597 121.300 -0.260 0.000 2.358 300 W HA -0.033 4.627 4.660 0.000 0.000 0.303 300 W C 2.013 178.253 176.519 -0.465 0.000 1.208 300 W CA 0.448 57.388 57.345 -0.675 0.000 1.274 300 W CB -0.792 27.805 29.460 -1.438 0.000 1.138 300 W HN 0.296 nan 8.180 nan 0.000 0.515 301 Y N -0.013 120.377 120.300 0.149 0.000 2.165 301 Y HA -0.289 4.261 4.550 0.001 0.000 0.286 301 Y C 2.587 178.590 175.900 0.171 0.000 1.155 301 Y CA 2.085 60.376 58.100 0.319 0.000 1.164 301 Y CB -1.257 37.383 38.460 0.301 0.000 0.978 301 Y HN -0.186 nan 8.280 nan 0.000 0.513 302 T N -0.825 113.855 114.554 0.210 0.000 2.777 302 T HA -0.132 4.219 4.350 0.000 0.000 0.266 302 T C 2.085 176.803 174.700 0.030 0.000 1.040 302 T CA 1.437 63.593 62.100 0.093 0.000 1.141 302 T CB -0.589 68.288 68.868 0.016 0.000 0.868 302 T HN 0.092 nan 8.240 nan 0.000 0.444 303 V N 1.007 120.897 119.914 -0.040 0.000 2.323 303 V HA -0.134 3.986 4.120 0.000 0.000 0.244 303 V C 2.686 178.784 176.094 0.006 0.000 1.041 303 V CA 1.651 63.897 62.300 -0.089 0.000 1.025 303 V CB -0.882 30.793 31.823 -0.246 0.000 0.656 303 V HN 0.440 nan 8.190 nan 0.000 0.451 304 S N 0.188 115.947 115.700 0.099 0.000 2.389 304 S HA -0.287 4.184 4.470 0.000 0.000 0.231 304 S C 2.264 176.957 174.600 0.155 0.000 1.052 304 S CA 2.473 60.798 58.200 0.208 0.000 1.053 304 S CB -0.348 63.079 63.200 0.380 0.000 0.886 304 S HN 0.753 nan 8.310 nan 0.000 0.456 305 S N -0.534 115.250 115.700 0.140 0.000 2.458 305 S HA 0.124 4.595 4.470 0.000 0.000 0.223 305 S C 1.754 176.393 174.600 0.065 0.000 1.019 305 S CA 0.183 58.453 58.200 0.117 0.000 0.937 305 S CB -0.265 63.022 63.200 0.145 0.000 0.788 305 S HN 0.334 nan 8.310 nan 0.000 0.511 306 L N 1.960 123.205 121.223 0.038 0.000 2.056 306 L HA 0.207 4.548 4.340 0.000 0.000 0.207 306 L C 2.288 179.149 176.870 -0.015 0.000 1.078 306 L CA 1.242 56.083 54.840 0.001 0.000 0.749 306 L CB -1.196 40.848 42.059 -0.024 0.000 0.901 306 L HN 0.387 nan 8.230 nan 0.000 0.433 307 I N -0.782 119.782 120.570 -0.011 0.000 2.052 307 I HA -0.364 3.806 4.170 0.000 0.000 0.235 307 I C 2.359 178.493 176.117 0.029 0.000 1.046 307 I CA 1.186 62.476 61.300 -0.017 0.000 1.308 307 I CB -0.415 37.605 38.000 0.034 0.000 1.031 307 I HN 0.303 nan 8.210 nan 0.000 0.395 308 Q N 0.460 120.305 119.800 0.076 0.000 2.449 308 Q HA -0.188 4.152 4.340 0.000 0.000 0.214 308 Q C 2.208 178.245 176.000 0.061 0.000 0.986 308 Q CA 1.804 57.660 55.803 0.088 0.000 0.893 308 Q CB -0.564 28.235 28.738 0.101 0.000 0.940 308 Q HN 0.668 nan 8.270 nan 0.000 0.477 309 S N -2.004 113.719 115.700 0.038 0.000 2.528 309 S HA 0.179 4.649 4.470 0.000 0.000 0.219 309 S C 1.526 176.133 174.600 0.012 0.000 0.985 309 S CA 0.737 58.952 58.200 0.025 0.000 0.914 309 S CB 0.347 63.556 63.200 0.015 0.000 0.776 309 S HN 0.435 nan 8.310 nan 0.000 0.526 310 G N 1.687 110.490 108.800 0.004 0.000 2.189 310 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 310 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 310 G C 0.861 175.744 174.900 -0.029 0.000 0.975 310 G CA 0.694 45.790 45.100 -0.007 0.000 0.644 310 G HN 0.544 nan 8.290 nan 0.000 0.537 311 K N -0.521 119.859 120.400 -0.033 0.000 2.365 311 K HA 0.265 4.586 4.320 0.000 0.000 0.197 311 K C 1.101 177.664 176.600 -0.062 0.000 1.042 311 K CA 0.023 56.287 56.287 -0.038 0.000 0.987 311 K CB 0.086 32.570 32.500 -0.026 0.000 0.779 311 K HN 0.395 nan 8.250 nan 0.000 0.484 312 L N 2.630 123.798 121.223 -0.092 0.000 2.369 312 L HA 0.058 4.398 4.340 0.000 0.000 0.279 312 L C 0.310 177.088 176.870 -0.152 0.000 1.108 312 L CA -0.399 54.364 54.840 -0.128 0.000 0.852 312 L CB 0.141 42.097 42.059 -0.173 0.000 1.169 312 L HN 0.001 nan 8.230 nan 0.000 0.452 313 N N 4.323 122.950 118.700 -0.122 0.000 3.034 313 N HA 0.146 4.886 4.740 0.000 0.000 0.265 313 N C 0.735 176.169 175.510 -0.128 0.000 1.166 313 N CA 0.013 52.997 53.050 -0.109 0.000 1.081 313 N CB 0.399 38.841 38.487 -0.076 0.000 1.378 313 N HN 0.594 nan 8.380 nan 0.000 0.520 314 L N 0.062 121.170 121.223 -0.192 0.000 2.270 314 L HA 0.011 4.351 4.340 0.000 0.000 0.210 314 L C 1.208 178.050 176.870 -0.047 0.000 1.104 314 L CA 0.430 55.155 54.840 -0.191 0.000 0.804 314 L CB -0.020 41.776 42.059 -0.439 0.000 0.937 314 L HN 0.253 nan 8.230 nan 0.000 0.450 315 D N 0.620 121.024 120.400 0.007 0.000 2.097 315 D HA -0.124 4.517 4.640 0.000 0.000 0.195 315 D C -0.468 175.853 176.300 0.034 0.000 0.989 315 D CA 1.333 55.387 54.000 0.090 0.000 0.827 315 D CB -1.364 39.490 40.800 0.090 0.000 0.966 315 D HN 0.271 nan 8.370 nan 0.000 0.456 316 P HA -0.020 nan 4.420 nan 0.000 0.222 316 P C 1.654 178.931 177.300 -0.038 0.000 1.147 316 P CA 0.673 63.757 63.100 -0.027 0.000 0.790 316 P CB -0.038 31.632 31.700 -0.051 0.000 0.780 317 I N -0.992 119.554 120.570 -0.039 0.000 2.353 317 I HA -0.091 4.080 4.170 0.000 0.000 0.248 317 I C 1.262 177.378 176.117 -0.002 0.000 1.119 317 I CA 0.546 61.818 61.300 -0.047 0.000 1.417 317 I CB -0.351 37.608 38.000 -0.068 0.000 1.078 317 I HN -0.185 nan 8.210 nan 0.000 0.421 318 I N 2.178 122.767 120.570 0.032 0.000 2.389 318 I HA -0.072 4.098 4.170 0.000 0.000 0.295 318 I C 1.574 177.720 176.117 0.049 0.000 1.117 318 I CA 0.195 61.526 61.300 0.052 0.000 1.317 318 I CB 0.618 38.676 38.000 0.097 0.000 1.431 318 I HN 0.239 nan 8.210 nan 0.000 0.521 319 T N 1.629 116.240 114.554 0.096 0.000 3.040 319 T HA 0.133 4.483 4.350 0.000 0.000 0.252 319 T C 0.708 175.354 174.700 -0.090 0.000 1.064 319 T CA 0.455 62.615 62.100 0.100 0.000 1.110 319 T CB 0.069 69.134 68.868 0.329 0.000 0.921 319 T HN 0.413 nan 8.240 nan 0.000 0.480 320 H N 0.842 119.861 119.070 -0.086 0.000 2.689 320 H HA 0.559 5.115 4.556 0.000 0.000 0.346 320 H C -0.944 174.219 175.328 -0.274 0.000 1.037 320 H CA -0.863 55.049 56.048 -0.227 0.000 1.234 320 H CB 1.836 31.514 29.762 -0.141 0.000 1.572 320 H HN 0.110 nan 8.280 nan 0.000 0.524 321 K N 3.355 123.564 120.400 -0.318 0.000 2.471 321 K HA 0.341 4.661 4.320 0.000 0.000 0.252 321 K C -1.543 174.923 176.600 -0.224 0.000 0.938 321 K CA -0.655 55.578 56.287 -0.090 0.000 0.796 321 K CB 2.304 34.879 32.500 0.125 0.000 1.161 321 K HN 0.431 nan 8.250 nan 0.000 0.425 322 Y N 1.037 121.409 120.300 0.120 0.000 2.462 322 Y HA 0.321 4.872 4.550 0.000 0.000 0.346 322 Y C -0.148 175.918 175.900 0.278 0.000 0.976 322 Y CA -0.869 57.316 58.100 0.142 0.000 1.044 322 Y CB 1.983 40.487 38.460 0.073 0.000 1.230 322 Y HN 0.194 nan 8.280 nan 0.000 0.455 323 K N 2.216 122.817 120.400 0.335 0.000 2.213 323 K HA 0.583 4.903 4.320 0.000 0.000 0.270 323 K C 0.346 177.013 176.600 0.112 0.000 1.002 323 K CA -0.349 56.059 56.287 0.202 0.000 0.868 323 K CB 1.508 34.068 32.500 0.101 0.000 1.093 323 K HN 0.924 nan 8.250 nan 0.000 0.454 324 G N 1.825 110.584 108.800 -0.069 0.000 2.791 324 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 324 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 324 G C -0.060 174.601 174.900 -0.398 0.000 1.380 324 G CA -0.320 44.585 45.100 -0.326 0.000 0.904 324 G HN 0.553 nan 8.290 nan 0.000 0.563 325 F N 0.101 119.972 119.950 -0.131 0.000 2.727 325 F HA 0.228 4.755 4.527 0.000 0.000 0.302 325 F C 2.162 177.992 175.800 0.049 0.000 1.097 325 F CA 0.453 58.262 58.000 -0.318 0.000 1.330 325 F CB 0.089 38.777 39.000 -0.520 0.000 1.084 325 F HN 0.357 nan 8.300 nan 0.000 0.578 326 D N 0.906 121.443 120.400 0.230 0.000 2.158 326 D HA -0.171 4.469 4.640 0.000 0.000 0.197 326 D C 1.450 177.863 176.300 0.188 0.000 0.995 326 D CA 1.401 55.538 54.000 0.229 0.000 0.846 326 D CB -0.126 40.766 40.800 0.153 0.000 0.941 326 D HN 0.229 nan 8.370 nan 0.000 0.456 327 K N 0.481 120.977 120.400 0.160 0.000 2.577 327 K HA 0.073 4.393 4.320 0.000 0.000 0.210 327 K C 1.068 177.614 176.600 -0.090 0.000 1.048 327 K CA -0.345 55.952 56.287 0.017 0.000 1.188 327 K CB -0.176 32.370 32.500 0.077 0.000 0.910 327 K HN 0.266 nan 8.250 nan 0.000 0.483 328 F N 0.241 120.201 119.950 0.016 0.000 2.408 328 F HA -0.045 4.482 4.527 0.000 0.000 0.300 328 F C 1.448 177.347 175.800 0.165 0.000 1.090 328 F CA 0.870 58.928 58.000 0.097 0.000 1.427 328 F CB -0.007 38.992 39.000 -0.002 0.000 1.070 328 F HN 0.004 nan 8.300 nan 0.000 0.549 329 E N 0.787 120.633 120.200 -0.592 0.000 2.086 329 E HA -0.164 4.187 4.350 0.000 0.000 0.190 329 E C 2.022 178.569 176.600 -0.088 0.000 0.975 329 E CA 0.848 57.070 56.400 -0.297 0.000 0.813 329 E CB -0.305 29.139 29.700 -0.426 0.000 0.768 329 E HN 0.657 nan 8.360 nan 0.000 0.457 330 E N 1.231 121.357 120.200 -0.123 0.000 2.070 330 E HA -0.249 4.101 4.350 0.000 0.000 0.197 330 E C 2.050 178.587 176.600 -0.106 0.000 1.004 330 E CA 1.184 57.550 56.400 -0.057 0.000 0.805 330 E CB -0.050 29.650 29.700 -0.000 0.000 0.744 330 E HN 0.168 nan 8.360 nan 0.000 0.451 331 A N 0.471 123.106 122.820 -0.310 0.000 1.869 331 A HA -0.228 4.092 4.320 0.000 0.000 0.218 331 A C 1.978 179.355 177.584 -0.345 0.000 1.203 331 A CA 1.925 53.688 52.037 -0.457 0.000 0.638 331 A CB -1.138 17.388 19.000 -0.791 0.000 0.831 331 A HN 0.381 nan 8.150 nan 0.000 0.450 332 F N -0.663 119.118 119.950 -0.281 0.000 2.113 332 F HA -0.056 4.472 4.527 0.000 0.000 0.297 332 F C 2.451 178.176 175.800 -0.126 0.000 1.103 332 F CA 1.736 59.545 58.000 -0.317 0.000 1.248 332 F CB -0.553 37.953 39.000 -0.824 0.000 0.999 332 F HN 0.229 nan 8.300 nan 0.000 0.475 333 E N 0.513 120.812 120.200 0.166 0.000 2.085 333 E HA -0.190 4.160 4.350 0.000 0.000 0.194 333 E C 2.173 178.810 176.600 0.062 0.000 0.994 333 E CA 1.119 57.614 56.400 0.157 0.000 0.801 333 E CB -0.444 29.349 29.700 0.156 0.000 0.743 333 E HN 0.325 nan 8.360 nan 0.000 0.453 334 L N -0.263 120.947 121.223 -0.022 0.000 2.191 334 L HA -0.170 4.170 4.340 0.000 0.000 0.212 334 L C 2.489 179.307 176.870 -0.086 0.000 1.103 334 L CA 0.840 55.625 54.840 -0.091 0.000 0.769 334 L CB -0.299 41.627 42.059 -0.221 0.000 0.908 334 L HN 0.291 nan 8.230 nan 0.000 0.438 335 M N -0.802 118.758 119.600 -0.066 0.000 2.115 335 M HA -0.145 4.335 4.480 0.000 0.000 0.261 335 M C 2.507 178.837 176.300 0.051 0.000 1.079 335 M CA 1.425 56.702 55.300 -0.038 0.000 1.143 335 M CB -0.051 32.504 32.600 -0.075 0.000 1.332 335 M HN 0.075 nan 8.290 nan 0.000 0.421 336 R N 0.108 120.678 120.500 0.117 0.000 2.143 336 R HA -0.233 4.107 4.340 0.000 0.000 0.239 336 R C 1.991 178.358 176.300 0.112 0.000 1.126 336 R CA 2.107 58.300 56.100 0.155 0.000 0.927 336 R CB -0.979 29.456 30.300 0.224 0.000 0.860 336 R HN 0.489 nan 8.270 nan 0.000 0.433 337 A N 0.084 122.955 122.820 0.085 0.000 2.255 337 A HA -0.073 4.247 4.320 0.000 0.000 0.218 337 A C 1.427 179.041 177.584 0.051 0.000 1.175 337 A CA 1.399 53.469 52.037 0.055 0.000 0.682 337 A CB -0.807 18.206 19.000 0.023 0.000 0.784 337 A HN 0.676 nan 8.150 nan 0.000 0.482 338 G N -1.302 107.538 108.800 0.067 0.000 2.225 338 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 338 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 338 G C 0.496 175.485 174.900 0.149 0.000 1.060 338 G CA 0.707 45.871 45.100 0.107 0.000 0.833 338 G HN 0.564 nan 8.290 nan 0.000 0.498 339 K N -0.267 120.157 120.400 0.041 0.000 2.387 339 K HA 0.191 4.511 4.320 0.000 0.000 0.203 339 K C 1.054 177.689 176.600 0.058 0.000 1.030 339 K CA 0.783 56.986 56.287 -0.141 0.000 1.099 339 K CB 0.632 32.986 32.500 -0.244 0.000 0.863 339 K HN 0.595 nan 8.250 nan 0.000 0.529 340 T N -3.120 111.552 114.554 0.197 0.000 2.912 340 T HA 0.547 4.898 4.350 0.000 0.000 0.288 340 T C 0.853 175.694 174.700 0.234 0.000 1.030 340 T CA -0.868 61.354 62.100 0.204 0.000 1.020 340 T CB 2.100 70.908 68.868 -0.101 0.000 1.056 340 T HN 0.054 nan 8.240 nan 0.000 0.480 341 G N 1.577 110.485 108.800 0.181 0.000 3.048 341 G HA2 0.311 4.272 3.960 0.000 0.000 0.151 341 G HA3 0.311 4.272 3.960 0.000 0.000 0.151 341 G C -0.151 174.757 174.900 0.014 0.000 1.803 341 G CA -0.477 44.639 45.100 0.028 0.000 1.047 341 G HN 0.785 nan 8.290 nan 0.000 0.513 342 K N -0.301 120.099 120.400 0.000 0.000 2.118 342 K HA 0.495 4.816 4.320 0.000 0.000 0.267 342 K C -1.047 175.539 176.600 -0.023 0.000 0.991 342 K CA -0.332 55.940 56.287 -0.025 0.000 0.916 342 K CB 2.132 34.614 32.500 -0.029 0.000 1.041 342 K HN 0.068 nan 8.250 nan 0.000 0.455 343 V N 3.188 123.043 119.914 -0.098 0.000 2.384 343 V HA 0.247 4.367 4.120 0.000 0.000 0.287 343 V C -0.321 175.616 176.094 -0.261 0.000 1.020 343 V CA -0.872 61.333 62.300 -0.158 0.000 0.850 343 V CB 1.727 33.380 31.823 -0.285 0.000 0.987 343 V HN 0.412 nan 8.190 nan 0.000 0.436 344 V N 5.207 124.963 119.914 -0.264 0.000 2.513 344 V HA 0.538 4.658 4.120 0.000 0.000 0.299 344 V C -0.580 175.222 176.094 -0.488 0.000 1.035 344 V CA -0.654 61.407 62.300 -0.398 0.000 0.889 344 V CB 1.625 33.169 31.823 -0.465 0.000 0.988 344 V HN 0.610 nan 8.190 nan 0.000 0.440 345 F N 3.608 123.390 119.950 -0.279 0.000 2.404 345 F HA 0.607 5.135 4.527 0.000 0.000 0.339 345 F C -0.119 175.432 175.800 -0.416 0.000 1.105 345 F CA -0.879 56.992 58.000 -0.215 0.000 1.087 345 F CB 1.211 40.134 39.000 -0.129 0.000 1.143 345 F HN 0.315 nan 8.300 nan 0.000 0.491 346 F N 4.450 124.467 119.950 0.112 0.000 2.359 346 F HA 0.344 4.871 4.527 0.001 0.000 0.370 346 F C -1.775 173.955 175.800 -0.115 0.000 1.077 346 F CA -1.838 56.180 58.000 0.029 0.000 1.136 346 F CB 0.937 39.953 39.000 0.026 0.000 1.387 346 F HN 0.308 nan 8.300 nan 0.000 0.468 347 P HA -0.142 nan 4.420 nan 0.000 0.218 347 P C 0.264 177.405 177.300 -0.266 0.000 1.149 347 P CA 1.505 64.303 63.100 -0.503 0.000 0.817 347 P CB 0.027 31.440 31.700 -0.479 0.000 0.785 348 H N 0.026 119.146 119.070 0.084 0.000 2.638 348 H HA 0.105 4.661 4.556 0.000 0.000 0.293 348 H C 0.833 176.185 175.328 0.040 0.000 1.316 348 H CA -0.593 55.495 56.048 0.066 0.000 1.099 348 H CB -0.779 29.010 29.762 0.045 0.000 1.515 348 H HN 0.125 nan 8.280 nan 0.000 0.505 349 K N 0.000 120.447 120.400 0.078 0.000 2.780 349 K HA 0.000 4.320 4.320 0.000 0.000 0.191 349 K CA 0.000 56.323 56.287 0.060 0.000 0.838 349 K CB 0.000 32.517 32.500 0.028 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543