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 3ab1_1_B DATA FIRST_RESID 13 DATA SEQUENCE DMRDLTIIGG GPTGIFAAFQ CGMNNISCRI IESMPQLGGQ LAALYPEKHI DATA SEQUENCE YDVAGFPEVP AIDLVESLWA QAERYNPDVV LNETVTKYTK LDDGTFETRT DATA SEQUENCE NTGNVYRSRA VLIAAGLGAF EPRKLPQLGN IDHLTGSSVY YAVKSVEDFK DATA SEQUENCE GKRVVIVGGG DSALDWTVGL IKNAASVTLV HRGHEFQGHG KTAHEVERAR DATA SEQUENCE ANGTIDVYLE TEVASIEESN GVLTRVHLRS SDGSKWTVEA DRLLILIGFK DATA SEQUENCE SNLGPLARWD LELYENALVV DSHMKTSVDG LYAAGDIAYY PGKLKIIQTG DATA SEQUENCE LSEATMAVRH SLSYIKPGEK IRNVFSSVKM AKEKKA 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.356 176.300 0.094 0.000 2.045 13 D CA 0.000 54.048 54.000 0.080 0.000 0.868 13 D CB 0.000 40.832 40.800 0.053 0.000 0.688 14 M N 2.270 121.914 119.600 0.074 0.000 2.188 14 M HA 0.416 4.896 4.480 -0.000 0.000 0.354 14 M C -0.880 175.463 176.300 0.072 0.000 1.342 14 M CA 0.150 55.496 55.300 0.077 0.000 1.117 14 M CB 0.677 33.313 32.600 0.060 0.000 1.670 14 M HN -0.018 nan 8.290 nan 0.000 0.466 15 R N 3.285 123.834 120.500 0.081 0.000 2.832 15 R HA 0.342 4.682 4.340 -0.000 0.000 0.271 15 R C 0.245 176.579 176.300 0.057 0.000 0.996 15 R CA -0.684 55.452 56.100 0.060 0.000 0.977 15 R CB 0.978 31.314 30.300 0.060 0.000 1.168 15 R HN 0.713 nan 8.270 nan 0.000 0.482 16 D N 0.375 120.793 120.400 0.030 0.000 2.117 16 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 16 D C 0.234 176.554 176.300 0.033 0.000 0.982 16 D CA 1.447 55.463 54.000 0.027 0.000 0.828 16 D CB 0.408 41.201 40.800 -0.011 0.000 0.967 16 D HN 0.016 nan 8.370 nan 0.000 0.464 17 L N 0.174 121.401 121.223 0.007 0.000 2.409 17 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 17 L C -0.874 175.995 176.870 -0.003 0.000 0.980 17 L CA -0.274 54.559 54.840 -0.011 0.000 0.826 17 L CB 2.439 44.467 42.059 -0.052 0.000 1.268 17 L HN -0.346 nan 8.230 nan 0.000 0.407 18 T N 6.125 120.676 114.554 -0.005 0.000 2.744 18 T HA 0.565 4.915 4.350 -0.000 0.000 0.291 18 T C -0.078 174.610 174.700 -0.020 0.000 0.957 18 T CA 0.085 62.184 62.100 -0.002 0.000 1.002 18 T CB 0.148 69.036 68.868 0.033 0.000 0.919 18 T HN 0.360 nan 8.240 nan 0.000 0.468 19 I N 4.654 125.216 120.570 -0.015 0.000 2.312 19 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 19 I C -0.022 176.092 176.117 -0.005 0.000 1.008 19 I CA -0.534 60.763 61.300 -0.005 0.000 1.226 19 I CB 1.087 39.093 38.000 0.010 0.000 1.371 19 I HN 0.491 nan 8.210 nan 0.000 0.468 20 I N 6.609 127.182 120.570 0.005 0.000 2.291 20 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 20 I C 0.674 176.787 176.117 -0.007 0.000 1.064 20 I CA -0.021 61.281 61.300 0.004 0.000 1.269 20 I CB 0.435 38.450 38.000 0.025 0.000 1.418 20 I HN 0.825 nan 8.210 nan 0.000 0.485 21 G N 3.767 112.560 108.800 -0.011 0.000 2.906 21 G HA2 0.069 4.029 3.960 -0.000 0.000 0.686 21 G HA3 0.069 4.029 3.960 -0.000 0.000 0.686 21 G C -0.123 174.782 174.900 0.009 0.000 1.170 21 G CA -0.508 44.589 45.100 -0.006 0.000 0.775 21 G HN 0.924 nan 8.290 nan 0.000 0.630 22 G N 0.584 109.385 108.800 0.002 0.000 4.547 22 G HA2 0.707 4.667 3.960 -0.000 0.000 0.301 22 G HA3 0.707 4.667 3.960 -0.000 0.000 0.301 22 G C 0.803 175.704 174.900 0.001 0.000 1.240 22 G CA 0.962 46.064 45.100 0.002 0.000 0.970 22 G HN 1.341 nan 8.290 nan 0.000 0.574 23 G N 0.711 109.527 108.800 0.027 0.000 2.535 23 G HA2 0.467 4.427 3.960 -0.000 0.000 0.282 23 G HA3 0.467 4.427 3.960 -0.000 0.000 0.282 23 G C -0.430 174.497 174.900 0.045 0.000 1.350 23 G CA -0.831 44.285 45.100 0.027 0.000 1.039 23 G HN -0.004 nan 8.290 nan 0.000 0.509 24 P HA -0.128 nan 4.420 nan 0.000 0.216 24 P C 1.748 179.118 177.300 0.116 0.000 1.150 24 P CA 1.781 64.908 63.100 0.044 0.000 0.843 24 P CB -0.089 31.606 31.700 -0.008 0.000 0.787 25 T N -0.479 114.143 114.554 0.115 0.000 2.737 25 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 25 T C 2.156 176.958 174.700 0.169 0.000 1.038 25 T CA 1.809 64.004 62.100 0.157 0.000 1.144 25 T CB -1.172 67.767 68.868 0.119 0.000 0.866 25 T HN 0.208 nan 8.240 nan 0.000 0.434 26 G N 1.159 110.034 108.800 0.124 0.000 2.408 26 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 26 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 26 G C 1.536 176.532 174.900 0.160 0.000 1.150 26 G CA 0.401 45.568 45.100 0.112 0.000 0.776 26 G HN 0.483 nan 8.290 nan 0.000 0.542 27 I N -0.494 120.195 120.570 0.200 0.000 2.226 27 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 27 I C 2.389 178.718 176.117 0.353 0.000 1.100 27 I CA 0.766 62.239 61.300 0.288 0.000 1.374 27 I CB -0.243 37.930 38.000 0.289 0.000 1.057 27 I HN 0.106 nan 8.210 nan 0.000 0.413 28 F N 1.857 121.901 119.950 0.157 0.000 2.146 28 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 28 F C 2.489 178.422 175.800 0.221 0.000 1.096 28 F CA 1.085 59.201 58.000 0.194 0.000 1.275 28 F CB -0.591 38.490 39.000 0.134 0.000 1.008 28 F HN -0.000 nan 8.300 nan 0.000 0.480 29 A N 0.145 123.034 122.820 0.115 0.000 1.940 29 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 29 A C 2.444 179.995 177.584 -0.055 0.000 1.176 29 A CA 1.893 53.909 52.037 -0.035 0.000 0.631 29 A CB -1.485 17.521 19.000 0.012 0.000 0.814 29 A HN 0.436 nan 8.150 nan 0.000 0.446 30 A N -1.104 121.747 122.820 0.051 0.000 1.930 30 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 30 A C 2.053 179.652 177.584 0.026 0.000 1.175 30 A CA 1.493 53.562 52.037 0.052 0.000 0.627 30 A CB -0.710 18.385 19.000 0.158 0.000 0.815 30 A HN 0.810 nan 8.150 nan 0.000 0.443 31 F N 0.460 120.393 119.950 -0.028 0.000 2.134 31 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 31 F C 2.398 178.088 175.800 -0.185 0.000 1.097 31 F CA 2.077 60.064 58.000 -0.021 0.000 1.264 31 F CB -0.132 38.900 39.000 0.053 0.000 1.001 31 F HN 0.169 nan 8.300 nan 0.000 0.479 32 Q N 0.263 119.726 119.800 -0.562 0.000 2.124 32 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 32 Q C 2.590 178.261 176.000 -0.549 0.000 0.977 32 Q CA 1.733 57.139 55.803 -0.660 0.000 0.850 32 Q CB -1.280 27.172 28.738 -0.477 0.000 0.901 32 Q HN 0.548 nan 8.270 nan 0.000 0.429 33 C N -0.011 119.044 119.300 -0.409 0.000 2.393 33 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 33 C C 2.728 177.404 174.990 -0.524 0.000 1.215 33 C CA 1.040 59.843 59.018 -0.358 0.000 1.743 33 C CB -1.443 26.160 27.740 -0.227 0.000 2.044 33 C HN 0.711 nan 8.230 nan 0.000 0.464 34 G N -0.142 108.200 108.800 -0.764 0.000 2.459 34 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 34 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 34 G C 1.529 175.507 174.900 -1.538 0.000 1.183 34 G CA 0.927 45.095 45.100 -1.552 0.000 0.776 34 G HN 0.347 nan 8.290 nan 0.000 0.552 35 M N 1.010 119.888 119.600 -1.203 0.000 2.192 35 M HA -0.058 4.422 4.480 -0.000 0.000 0.259 35 M C 1.440 177.485 176.300 -0.425 0.000 1.071 35 M CA 1.032 55.937 55.300 -0.658 0.000 1.082 35 M CB -0.786 31.405 32.600 -0.681 0.000 1.373 35 M HN 0.243 nan 8.290 nan 0.000 0.408 36 N N -0.003 118.435 118.700 -0.436 0.000 2.238 36 N HA 0.074 4.814 4.740 -0.000 0.000 0.222 36 N C -0.600 174.762 175.510 -0.247 0.000 1.133 36 N CA -0.038 52.841 53.050 -0.285 0.000 0.854 36 N CB 0.030 38.364 38.487 -0.255 0.000 1.041 36 N HN 0.430 nan 8.380 nan 0.000 0.510 37 N N 1.051 119.574 118.700 -0.294 0.000 2.735 37 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 37 N C -0.725 174.683 175.510 -0.170 0.000 1.083 37 N CA 0.317 53.240 53.050 -0.212 0.000 0.703 37 N CB -1.230 37.178 38.487 -0.131 0.000 1.005 37 N HN 0.488 nan 8.380 nan 0.000 0.550 38 I N -3.267 117.181 120.570 -0.203 0.000 2.646 38 I HA 0.624 4.794 4.170 -0.000 0.000 0.299 38 I C 0.498 176.535 176.117 -0.134 0.000 1.036 38 I CA -0.961 60.255 61.300 -0.141 0.000 1.074 38 I CB 2.051 39.974 38.000 -0.127 0.000 1.258 38 I HN -0.007 nan 8.210 nan 0.000 0.430 39 S N 3.837 119.493 115.700 -0.074 0.000 2.632 39 S HA 0.802 5.272 4.470 -0.000 0.000 0.271 39 S C -0.036 174.546 174.600 -0.031 0.000 1.260 39 S CA -0.279 57.895 58.200 -0.043 0.000 1.010 39 S CB 1.339 64.535 63.200 -0.007 0.000 0.965 39 S HN 1.241 nan 8.310 nan 0.000 0.534 40 C N 0.314 119.609 119.300 -0.009 0.000 3.321 40 C HA 0.933 5.393 4.460 -0.000 0.000 0.329 40 C C -1.152 173.855 174.990 0.028 0.000 1.394 40 C CA -1.158 57.861 59.018 0.002 0.000 1.291 40 C CB 0.800 28.528 27.740 -0.019 0.000 1.606 40 C HN 1.358 nan 8.230 nan 0.000 0.463 41 R N 1.034 121.546 120.500 0.019 0.000 2.673 41 R HA 0.831 5.171 4.340 -0.000 0.000 0.281 41 R C -1.690 174.608 176.300 -0.003 0.000 0.991 41 R CA -0.762 55.345 56.100 0.012 0.000 0.896 41 R CB 1.318 31.603 30.300 -0.026 0.000 1.201 41 R HN 0.801 nan 8.270 nan 0.000 0.457 42 I N 4.008 124.585 120.570 0.012 0.000 2.315 42 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 42 I C -0.130 175.946 176.117 -0.067 0.000 1.006 42 I CA -0.860 60.438 61.300 -0.002 0.000 1.265 42 I CB 1.393 39.420 38.000 0.044 0.000 1.387 42 I HN 0.487 nan 8.210 nan 0.000 0.475 43 I N 6.106 126.621 120.570 -0.091 0.000 2.312 43 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 43 I C -0.139 175.941 176.117 -0.062 0.000 1.008 43 I CA -0.354 60.872 61.300 -0.123 0.000 1.226 43 I CB 1.222 39.117 38.000 -0.175 0.000 1.371 43 I HN 0.509 nan 8.210 nan 0.000 0.468 44 E N 4.012 124.179 120.200 -0.056 0.000 2.222 44 E HA 0.308 4.658 4.350 -0.000 0.000 0.267 44 E C 0.467 177.056 176.600 -0.018 0.000 0.884 44 E CA -0.627 55.751 56.400 -0.037 0.000 0.764 44 E CB 1.793 31.459 29.700 -0.055 0.000 1.169 44 E HN 0.504 nan 8.360 nan 0.000 0.413 45 S N 4.191 119.890 115.700 -0.001 0.000 2.478 45 S HA 0.132 4.602 4.470 -0.000 0.000 0.222 45 S C 0.938 175.560 174.600 0.036 0.000 1.008 45 S CA -0.029 58.184 58.200 0.021 0.000 0.928 45 S CB -0.168 63.046 63.200 0.023 0.000 0.781 45 S HN 0.567 nan 8.310 nan 0.000 0.518 46 M N 2.375 121.984 119.600 0.015 0.000 2.198 46 M HA 0.230 4.710 4.480 -0.000 0.000 0.315 46 M C -1.568 174.730 176.300 -0.004 0.000 1.134 46 M CA -1.823 53.471 55.300 -0.009 0.000 1.171 46 M CB 0.578 33.094 32.600 -0.140 0.000 1.413 46 M HN -0.001 nan 8.290 nan 0.000 0.467 47 P HA -0.081 nan 4.420 nan 0.000 0.242 47 P C -0.874 176.410 177.300 -0.027 0.000 1.197 47 P CA 0.983 64.100 63.100 0.029 0.000 0.765 47 P CB 0.035 31.791 31.700 0.092 0.000 0.936 48 Q N -1.399 118.352 119.800 -0.082 0.000 2.565 48 Q HA 0.472 4.812 4.340 -0.000 0.000 0.294 48 Q C -1.126 174.766 176.000 -0.181 0.000 1.005 48 Q CA -1.115 54.606 55.803 -0.138 0.000 0.771 48 Q CB 0.881 29.544 28.738 -0.124 0.000 1.486 48 Q HN -0.127 nan 8.270 nan 0.000 0.422 49 L N -0.078 121.004 121.223 -0.234 0.000 2.456 49 L HA 0.580 4.920 4.340 -0.000 0.000 0.257 49 L C 1.001 177.755 176.870 -0.193 0.000 1.162 49 L CA 0.665 55.373 54.840 -0.220 0.000 0.808 49 L CB 0.779 42.651 42.059 -0.311 0.000 1.136 49 L HN 1.157 nan 8.230 nan 0.000 0.466 50 G N -0.444 108.268 108.800 -0.147 0.000 2.421 50 G HA2 0.082 4.042 3.960 -0.000 0.000 0.188 50 G HA3 0.082 4.042 3.960 -0.000 0.000 0.188 50 G C 0.564 175.374 174.900 -0.151 0.000 1.001 50 G CA -0.095 44.911 45.100 -0.156 0.000 0.693 50 G HN 1.319 nan 8.290 nan 0.000 0.479 51 G N 0.495 109.230 108.800 -0.108 0.000 2.566 51 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.280 51 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.280 51 G C 0.902 175.727 174.900 -0.125 0.000 1.225 51 G CA 1.283 46.395 45.100 0.020 0.000 0.966 51 G HN 1.130 nan 8.290 nan 0.000 0.560 52 Q N -0.343 119.516 119.800 0.099 0.000 2.234 52 Q HA -0.033 4.307 4.340 -0.000 0.000 0.206 52 Q C 2.847 178.702 176.000 -0.241 0.000 0.980 52 Q CA 1.630 57.450 55.803 0.029 0.000 0.869 52 Q CB -0.183 28.757 28.738 0.336 0.000 0.912 52 Q HN 0.475 nan 8.270 nan 0.000 0.436 53 L N 0.096 121.078 121.223 -0.402 0.000 2.005 53 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 53 L C 2.358 178.865 176.870 -0.605 0.000 1.072 53 L CA 1.957 56.303 54.840 -0.824 0.000 0.744 53 L CB -1.000 40.735 42.059 -0.540 0.000 0.895 53 L HN 0.136 nan 8.230 nan 0.000 0.433 54 A N -0.932 121.641 122.820 -0.412 0.000 1.969 54 A HA -0.023 4.296 4.320 -0.000 0.000 0.218 54 A C 2.401 179.759 177.584 -0.377 0.000 1.169 54 A CA 1.679 53.510 52.037 -0.344 0.000 0.635 54 A CB -0.756 18.066 19.000 -0.297 0.000 0.810 54 A HN 0.381 nan 8.150 nan 0.000 0.445 55 A N -0.947 121.545 122.820 -0.547 0.000 1.911 55 A HA 0.315 4.635 4.320 -0.000 0.000 0.212 55 A C 1.975 179.387 177.584 -0.288 0.000 1.189 55 A CA 1.176 52.812 52.037 -0.669 0.000 0.639 55 A CB -0.233 17.883 19.000 -1.473 0.000 0.839 55 A HN 0.405 nan 8.150 nan 0.000 0.449 56 L N -2.193 118.897 121.223 -0.221 0.000 2.537 56 L HA 0.162 4.502 4.340 -0.000 0.000 0.224 56 L C 0.578 177.568 176.870 0.200 0.000 1.065 56 L CA 0.371 55.242 54.840 0.051 0.000 0.860 56 L CB 0.367 42.526 42.059 0.168 0.000 1.086 56 L HN 0.694 nan 8.230 nan 0.000 0.482 57 Y N -3.550 116.712 120.300 -0.063 0.000 2.885 57 Y HA 0.407 4.957 4.550 -0.000 0.000 0.258 57 Y C -2.348 173.520 175.900 -0.053 0.000 0.926 57 Y CA -2.260 55.817 58.100 -0.040 0.000 1.121 57 Y CB -1.155 37.291 38.460 -0.023 0.000 1.213 57 Y HN -0.159 nan 8.280 nan 0.000 0.648 58 P HA -0.177 nan 4.420 nan 0.000 0.216 58 P C 0.880 178.120 177.300 -0.100 0.000 1.150 58 P CA 1.794 64.781 63.100 -0.189 0.000 0.843 58 P CB 0.565 32.182 31.700 -0.138 0.000 0.787 59 E N -0.220 119.961 120.200 -0.031 0.000 2.385 59 E HA 0.000 4.350 4.350 -0.000 0.000 0.194 59 E C 0.984 177.637 176.600 0.089 0.000 1.013 59 E CA 0.193 56.596 56.400 0.006 0.000 0.866 59 E CB -0.307 29.377 29.700 -0.027 0.000 0.832 59 E HN 0.353 nan 8.360 nan 0.000 0.500 60 K N 1.223 121.695 120.400 0.120 0.000 2.401 60 K HA -0.001 4.319 4.320 -0.000 0.000 0.278 60 K C -0.372 176.346 176.600 0.197 0.000 1.018 60 K CA 0.044 56.432 56.287 0.169 0.000 0.981 60 K CB 0.327 32.974 32.500 0.244 0.000 0.933 60 K HN 0.098 nan 8.250 nan 0.000 0.477 61 H N 4.089 123.101 119.070 -0.097 0.000 2.722 61 H HA 0.147 4.703 4.556 -0.000 0.000 0.328 61 H C -0.088 174.899 175.328 -0.570 0.000 1.067 61 H CA -0.537 55.322 56.048 -0.314 0.000 1.447 61 H CB 0.821 30.375 29.762 -0.346 0.000 1.469 61 H HN 0.382 nan 8.280 nan 0.000 0.544 62 I N 3.725 124.051 120.570 -0.406 0.000 2.359 62 I HA 0.010 4.180 4.170 -0.000 0.000 0.294 62 I C -0.200 175.660 176.117 -0.428 0.000 0.987 62 I CA -0.223 60.872 61.300 -0.342 0.000 1.225 62 I CB 1.090 39.014 38.000 -0.126 0.000 1.366 62 I HN 0.691 nan 8.210 nan 0.000 0.466 63 Y N 1.577 121.918 120.300 0.067 0.000 2.483 63 Y HA 0.036 4.586 4.550 -0.000 0.000 0.258 63 Y C 1.111 177.045 175.900 0.058 0.000 1.083 63 Y CA -0.528 57.611 58.100 0.065 0.000 1.283 63 Y CB 0.278 38.774 38.460 0.060 0.000 1.178 63 Y HN 0.579 nan 8.280 nan 0.000 0.515 64 D N -0.199 120.300 120.400 0.165 0.000 2.525 64 D HA 0.150 4.790 4.640 -0.000 0.000 0.229 64 D C -0.447 175.900 176.300 0.079 0.000 1.202 64 D CA 0.152 54.222 54.000 0.117 0.000 0.828 64 D CB -0.249 40.611 40.800 0.101 0.000 1.008 64 D HN -0.051 nan 8.370 nan 0.000 0.493 65 V N 0.974 120.936 119.914 0.079 0.000 2.398 65 V HA 0.608 4.728 4.120 -0.000 0.000 0.286 65 V C 0.708 176.904 176.094 0.171 0.000 1.026 65 V CA -1.383 60.960 62.300 0.071 0.000 0.868 65 V CB 1.125 32.921 31.823 -0.045 0.000 0.982 65 V HN 0.406 nan 8.190 nan 0.000 0.443 66 A N 4.033 126.931 122.820 0.130 0.000 2.566 66 A HA 0.457 4.777 4.320 -0.000 0.000 0.245 66 A C 1.576 179.246 177.584 0.143 0.000 1.056 66 A CA 0.890 52.993 52.037 0.109 0.000 0.757 66 A CB -0.655 18.382 19.000 0.061 0.000 0.979 66 A HN 2.218 nan 8.150 nan 0.000 0.508 67 G N 1.211 110.032 108.800 0.035 0.000 2.199 67 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 67 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 67 G C -0.034 174.677 174.900 -0.316 0.000 0.982 67 G CA 0.443 45.456 45.100 -0.145 0.000 0.632 67 G HN 0.837 nan 8.290 nan 0.000 0.529 68 F N 1.030 120.962 119.950 -0.030 0.000 2.325 68 F HA 0.474 5.001 4.527 -0.000 0.000 0.369 68 F C -0.912 174.884 175.800 -0.007 0.000 1.095 68 F CA -2.060 55.918 58.000 -0.036 0.000 1.082 68 F CB 1.985 40.949 39.000 -0.060 0.000 1.289 68 F HN -0.150 nan 8.300 nan 0.000 0.462 69 P HA -0.131 nan 4.420 nan 0.000 0.217 69 P C -0.377 177.031 177.300 0.179 0.000 1.150 69 P CA 1.146 64.315 63.100 0.115 0.000 0.832 69 P CB 0.481 32.218 31.700 0.063 0.000 0.787 70 E N -1.556 118.719 120.200 0.124 0.000 2.451 70 E HA 0.440 4.790 4.350 -0.000 0.000 0.295 70 E C -2.202 174.348 176.600 -0.082 0.000 0.966 70 E CA -0.646 55.777 56.400 0.039 0.000 0.808 70 E CB 2.074 31.851 29.700 0.129 0.000 1.242 70 E HN -0.275 nan 8.360 nan 0.000 0.412 71 V N 4.995 124.767 119.914 -0.237 0.000 2.737 71 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 71 V C -2.778 173.110 176.094 -0.343 0.000 1.163 71 V CA -1.832 60.324 62.300 -0.240 0.000 0.925 71 V CB 2.301 34.065 31.823 -0.099 0.000 1.037 71 V HN 0.523 nan 8.190 nan 0.000 0.433 72 P HA 0.178 nan 4.420 nan 0.000 0.265 72 P C 0.670 177.867 177.300 -0.172 0.000 1.193 72 P CA 0.700 63.683 63.100 -0.194 0.000 0.765 72 P CB 1.034 32.658 31.700 -0.127 0.000 0.823 73 A N 4.589 127.321 122.820 -0.146 0.000 1.927 73 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 73 A C 1.932 179.362 177.584 -0.257 0.000 1.185 73 A CA 1.557 53.448 52.037 -0.244 0.000 0.639 73 A CB -1.297 17.429 19.000 -0.457 0.000 0.820 73 A HN 0.566 nan 8.150 nan 0.000 0.451 74 I N -0.158 120.287 120.570 -0.207 0.000 2.617 74 I HA -0.112 4.058 4.170 -0.000 0.000 0.256 74 I C 1.116 177.155 176.117 -0.131 0.000 1.167 74 I CA 1.402 62.597 61.300 -0.173 0.000 1.469 74 I CB -0.886 37.028 38.000 -0.144 0.000 1.098 74 I HN 0.271 nan 8.210 nan 0.000 0.436 75 D N 0.238 120.562 120.400 -0.127 0.000 2.149 75 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 75 D C 2.048 178.276 176.300 -0.120 0.000 0.972 75 D CA 0.649 54.591 54.000 -0.097 0.000 0.835 75 D CB -0.110 40.637 40.800 -0.088 0.000 0.966 75 D HN 0.216 nan 8.370 nan 0.000 0.476 76 L N 0.798 121.895 121.223 -0.210 0.000 2.017 76 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 76 L C 2.190 178.936 176.870 -0.207 0.000 1.073 76 L CA 1.346 55.992 54.840 -0.324 0.000 0.745 76 L CB -0.603 41.200 42.059 -0.427 0.000 0.894 76 L HN -0.142 nan 8.230 nan 0.000 0.432 77 V N -0.112 119.707 119.914 -0.158 0.000 2.324 77 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 77 V C 2.654 178.755 176.094 0.013 0.000 1.060 77 V CA 2.172 64.421 62.300 -0.084 0.000 1.042 77 V CB -0.712 31.040 31.823 -0.118 0.000 0.650 77 V HN 0.559 nan 8.190 nan 0.000 0.450 78 E N -0.045 120.157 120.200 0.003 0.000 2.051 78 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 78 E C 2.434 179.094 176.600 0.099 0.000 0.991 78 E CA 1.623 58.070 56.400 0.079 0.000 0.799 78 E CB -0.096 29.623 29.700 0.033 0.000 0.748 78 E HN 0.609 nan 8.360 nan 0.000 0.449 79 S N 0.747 116.469 115.700 0.037 0.000 2.370 79 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 79 S C 2.009 176.628 174.600 0.032 0.000 1.033 79 S CA 0.837 59.065 58.200 0.047 0.000 1.011 79 S CB -0.170 63.084 63.200 0.089 0.000 0.852 79 S HN 0.226 nan 8.310 nan 0.000 0.457 80 L N 0.035 121.273 121.223 0.024 0.000 2.056 80 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 80 L C 2.378 179.338 176.870 0.150 0.000 1.078 80 L CA 1.101 55.971 54.840 0.050 0.000 0.749 80 L CB -0.437 41.644 42.059 0.035 0.000 0.901 80 L HN 0.526 nan 8.230 nan 0.000 0.433 81 W N 1.250 122.552 121.300 0.004 0.000 2.355 81 W HA -0.247 4.413 4.660 -0.000 0.000 0.309 81 W C 2.438 178.977 176.519 0.033 0.000 1.206 81 W CA 1.450 58.811 57.345 0.027 0.000 1.284 81 W CB 0.020 29.485 29.460 0.008 0.000 1.145 81 W HN 0.180 nan 8.180 nan 0.000 0.502 82 A N 0.587 123.360 122.820 -0.078 0.000 1.948 82 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 82 A C 1.965 179.423 177.584 -0.209 0.000 1.177 82 A CA 2.180 54.111 52.037 -0.177 0.000 0.636 82 A CB -1.229 17.743 19.000 -0.045 0.000 0.815 82 A HN 0.604 nan 8.150 nan 0.000 0.449 83 Q N -0.808 118.904 119.800 -0.147 0.000 2.079 83 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 83 Q C 2.177 178.141 176.000 -0.061 0.000 0.974 83 Q CA 1.504 57.210 55.803 -0.162 0.000 0.840 83 Q CB -0.309 28.276 28.738 -0.255 0.000 0.898 83 Q HN 0.610 nan 8.270 nan 0.000 0.430 84 A N 1.429 124.209 122.820 -0.066 0.000 1.929 84 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 84 A C 1.759 179.183 177.584 -0.268 0.000 1.176 84 A CA 1.355 53.411 52.037 0.031 0.000 0.628 84 A CB -0.644 18.403 19.000 0.079 0.000 0.816 84 A HN 0.691 nan 8.150 nan 0.000 0.444 85 E N 0.122 119.877 120.200 -0.741 0.000 2.401 85 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 85 E C 1.865 178.257 176.600 -0.347 0.000 1.023 85 E CA 0.847 56.807 56.400 -0.733 0.000 0.859 85 E CB -0.477 28.651 29.700 -0.953 0.000 0.780 85 E HN 0.624 nan 8.360 nan 0.000 0.523 86 R N 0.212 120.530 120.500 -0.304 0.000 2.133 86 R HA -0.207 4.133 4.340 -0.000 0.000 0.247 86 R C 0.739 176.756 176.300 -0.473 0.000 1.151 86 R CA 1.855 57.716 56.100 -0.398 0.000 0.971 86 R CB -0.179 29.806 30.300 -0.524 0.000 0.866 86 R HN 0.350 nan 8.270 nan 0.000 0.447 87 Y N -0.367 119.891 120.300 -0.069 0.000 2.485 87 Y HA 0.194 4.744 4.550 0.000 0.000 0.260 87 Y C 0.216 176.087 175.900 -0.047 0.000 1.173 87 Y CA -0.147 57.920 58.100 -0.056 0.000 1.252 87 Y CB -0.171 38.250 38.460 -0.065 0.000 1.123 87 Y HN 0.183 nan 8.280 nan 0.000 0.524 88 N N 1.723 120.436 118.700 0.021 0.000 2.688 88 N HA -0.132 4.608 4.740 -0.000 0.000 0.258 88 N C -2.699 172.871 175.510 0.099 0.000 1.016 88 N CA -0.388 52.684 53.050 0.038 0.000 0.747 88 N CB -0.013 38.498 38.487 0.040 0.000 0.895 88 N HN 0.151 nan 8.380 nan 0.000 0.543 89 P HA 0.180 nan 4.420 nan 0.000 0.274 89 P C -0.524 176.884 177.300 0.180 0.000 1.231 89 P CA 0.100 63.286 63.100 0.144 0.000 0.790 89 P CB 0.539 32.335 31.700 0.160 0.000 0.951 90 D N 0.409 120.885 120.400 0.127 0.000 2.455 90 D HA 0.174 4.814 4.640 -0.000 0.000 0.241 90 D C -0.243 176.120 176.300 0.106 0.000 1.138 90 D CA 0.399 54.464 54.000 0.109 0.000 0.877 90 D CB 0.378 41.222 40.800 0.074 0.000 1.187 90 D HN -0.016 nan 8.370 nan 0.000 0.451 91 V N 2.792 122.758 119.914 0.086 0.000 2.447 91 V HA 0.183 4.303 4.120 -0.000 0.000 0.292 91 V C -0.098 175.989 176.094 -0.011 0.000 1.021 91 V CA -0.863 61.455 62.300 0.030 0.000 0.850 91 V CB 1.929 33.754 31.823 0.004 0.000 1.005 91 V HN 0.227 nan 8.190 nan 0.000 0.426 92 V N 6.865 126.745 119.914 -0.057 0.000 2.318 92 V HA 0.440 4.560 4.120 -0.000 0.000 0.271 92 V C 0.105 176.169 176.094 -0.049 0.000 1.030 92 V CA -0.207 62.056 62.300 -0.060 0.000 0.844 92 V CB 1.095 32.814 31.823 -0.173 0.000 1.015 92 V HN 0.630 nan 8.190 nan 0.000 0.460 93 L N 3.975 125.185 121.223 -0.022 0.000 2.387 93 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 93 L C 0.958 177.836 176.870 0.013 0.000 1.059 93 L CA -0.690 54.138 54.840 -0.019 0.000 0.801 93 L CB 0.659 42.701 42.059 -0.029 0.000 1.223 93 L HN 0.722 nan 8.230 nan 0.000 0.456 94 N N -0.144 118.567 118.700 0.019 0.000 2.725 94 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 94 N C -1.098 174.441 175.510 0.048 0.000 1.103 94 N CA 0.731 53.805 53.050 0.040 0.000 0.707 94 N CB -0.915 37.601 38.487 0.048 0.000 1.043 94 N HN 0.588 nan 8.380 nan 0.000 0.553 95 E N -0.345 119.880 120.200 0.043 0.000 2.256 95 E HA 0.335 4.685 4.350 -0.000 0.000 0.268 95 E C -0.920 175.711 176.600 0.052 0.000 0.877 95 E CA -0.627 55.812 56.400 0.064 0.000 0.757 95 E CB 1.688 31.447 29.700 0.099 0.000 1.183 95 E HN -0.016 nan 8.360 nan 0.000 0.418 96 T N 1.776 116.368 114.554 0.064 0.000 2.756 96 T HA 0.212 4.562 4.350 -0.000 0.000 0.290 96 T C 0.107 174.864 174.700 0.094 0.000 0.985 96 T CA -0.599 61.533 62.100 0.054 0.000 0.955 96 T CB 0.864 69.754 68.868 0.036 0.000 0.930 96 T HN 0.134 nan 8.240 nan 0.000 0.451 97 V N 4.659 124.634 119.914 0.103 0.000 2.540 97 V HA 0.109 4.229 4.120 -0.000 0.000 0.297 97 V C 1.686 177.908 176.094 0.212 0.000 1.024 97 V CA 0.635 63.050 62.300 0.191 0.000 1.105 97 V CB 0.525 32.478 31.823 0.217 0.000 0.938 97 V HN 1.164 nan 8.190 nan 0.000 0.482 98 T N 0.866 115.594 114.554 0.291 0.000 2.978 98 T HA 0.321 4.671 4.350 -0.000 0.000 0.248 98 T C 0.372 175.405 174.700 0.555 0.000 1.018 98 T CA -0.089 62.195 62.100 0.307 0.000 1.026 98 T CB 0.526 69.507 68.868 0.189 0.000 1.032 98 T HN 0.459 nan 8.240 nan 0.000 0.485 99 K N 0.456 121.155 120.400 0.498 0.000 2.615 99 K HA 0.549 4.869 4.320 -0.000 0.000 0.291 99 K C -2.200 174.461 176.600 0.102 0.000 1.017 99 K CA -1.201 55.246 56.287 0.267 0.000 0.882 99 K CB 1.178 33.670 32.500 -0.012 0.000 1.522 99 K HN 0.346 nan 8.250 nan 0.000 0.412 100 Y N -2.008 118.053 120.300 -0.399 0.000 2.576 100 Y HA 0.842 5.392 4.550 0.000 0.000 0.346 100 Y C -1.052 174.740 175.900 -0.180 0.000 1.018 100 Y CA -0.802 57.169 58.100 -0.213 0.000 1.050 100 Y CB 2.190 40.492 38.460 -0.263 0.000 1.280 100 Y HN 0.341 nan 8.280 nan 0.000 0.474 101 T N 2.513 117.060 114.554 -0.013 0.000 2.881 101 T HA 0.319 4.669 4.350 -0.000 0.000 0.290 101 T C -1.193 173.510 174.700 0.005 0.000 1.000 101 T CA -1.002 61.018 62.100 -0.134 0.000 0.978 101 T CB 1.452 70.244 68.868 -0.127 0.000 0.997 101 T HN 0.686 nan 8.240 nan 0.000 0.443 102 K N 3.941 124.266 120.400 -0.124 0.000 2.316 102 K HA 0.418 4.738 4.320 -0.000 0.000 0.289 102 K C -0.275 176.176 176.600 -0.248 0.000 1.070 102 K CA -0.458 55.570 56.287 -0.433 0.000 0.928 102 K CB 0.255 32.494 32.500 -0.435 0.000 1.039 102 K HN 0.518 nan 8.250 nan 0.000 0.480 103 L N 2.925 124.018 121.223 -0.215 0.000 2.479 103 L HA 0.086 4.426 4.340 -0.000 0.000 0.249 103 L C 1.300 178.107 176.870 -0.105 0.000 1.178 103 L CA -0.735 54.034 54.840 -0.119 0.000 0.811 103 L CB 0.538 42.554 42.059 -0.070 0.000 1.187 103 L HN 0.700 nan 8.230 nan 0.000 0.480 104 D N 0.551 120.910 120.400 -0.069 0.000 2.182 104 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 104 D C 1.315 177.586 176.300 -0.048 0.000 0.986 104 D CA 1.599 55.568 54.000 -0.053 0.000 0.847 104 D CB -0.225 40.551 40.800 -0.040 0.000 0.942 104 D HN 0.659 nan 8.370 nan 0.000 0.467 105 D N -0.931 119.442 120.400 -0.046 0.000 2.363 105 D HA 0.067 4.707 4.640 -0.000 0.000 0.220 105 D C 1.627 177.900 176.300 -0.045 0.000 0.994 105 D CA 1.008 54.984 54.000 -0.040 0.000 0.890 105 D CB -0.201 40.582 40.800 -0.028 0.000 0.906 105 D HN 0.252 nan 8.370 nan 0.000 0.530 106 G N -0.216 108.551 108.800 -0.056 0.000 2.217 106 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 106 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 106 G C 0.641 175.544 174.900 0.005 0.000 0.990 106 G CA 0.531 45.617 45.100 -0.024 0.000 0.627 106 G HN 0.820 nan 8.290 nan 0.000 0.522 107 T N -1.204 113.359 114.554 0.015 0.000 2.701 107 T HA 0.616 4.966 4.350 -0.000 0.000 0.303 107 T C 0.184 174.876 174.700 -0.013 0.000 1.030 107 T CA -0.004 62.175 62.100 0.132 0.000 1.010 107 T CB 1.185 70.125 68.868 0.121 0.000 1.007 107 T HN 0.417 nan 8.240 nan 0.000 0.532 108 F N -0.282 119.743 119.950 0.125 0.000 2.579 108 F HA 0.553 5.080 4.527 0.000 0.000 0.324 108 F C 0.643 176.511 175.800 0.113 0.000 1.058 108 F CA -0.995 57.079 58.000 0.124 0.000 0.944 108 F CB 2.252 41.323 39.000 0.118 0.000 1.245 108 F HN 0.611 nan 8.300 nan 0.000 0.477 109 E N 0.619 120.998 120.200 0.298 0.000 2.234 109 E HA 0.401 4.751 4.350 -0.000 0.000 0.266 109 E C -1.194 175.563 176.600 0.261 0.000 0.877 109 E CA -0.827 55.706 56.400 0.222 0.000 0.758 109 E CB 2.310 32.078 29.700 0.113 0.000 1.170 109 E HN 0.608 nan 8.360 nan 0.000 0.415 110 T N 0.465 115.185 114.554 0.277 0.000 2.823 110 T HA 0.550 4.900 4.350 -0.000 0.000 0.279 110 T C -0.223 174.650 174.700 0.288 0.000 0.998 110 T CA -0.963 61.318 62.100 0.302 0.000 0.994 110 T CB 1.882 70.944 68.868 0.324 0.000 0.960 110 T HN 0.346 nan 8.240 nan 0.000 0.448 111 R N 1.709 122.355 120.500 0.245 0.000 2.562 111 R HA 0.617 4.957 4.340 -0.000 0.000 0.298 111 R C 0.103 176.544 176.300 0.236 0.000 0.961 111 R CA -0.532 55.684 56.100 0.194 0.000 0.881 111 R CB 1.532 31.899 30.300 0.112 0.000 1.159 111 R HN 0.996 nan 8.270 nan 0.000 0.450 112 T N -0.313 114.379 114.554 0.230 0.000 2.910 112 T HA 0.130 4.480 4.350 -0.000 0.000 0.279 112 T C 1.180 175.963 174.700 0.137 0.000 0.989 112 T CA -0.731 61.492 62.100 0.205 0.000 0.968 112 T CB 0.910 69.928 68.868 0.250 0.000 1.135 112 T HN 0.700 nan 8.240 nan 0.000 0.562 113 N N 0.157 118.925 118.700 0.113 0.000 2.381 113 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 113 N C 1.487 177.038 175.510 0.067 0.000 1.025 113 N CA 1.547 54.645 53.050 0.080 0.000 0.888 113 N CB -1.205 37.320 38.487 0.063 0.000 0.965 113 N HN 0.830 nan 8.380 nan 0.000 0.438 114 T N -4.826 109.774 114.554 0.078 0.000 3.169 114 T HA 0.397 4.747 4.350 -0.000 0.000 0.250 114 T C 1.328 176.057 174.700 0.049 0.000 1.111 114 T CA 0.283 62.421 62.100 0.063 0.000 1.010 114 T CB -0.468 68.443 68.868 0.073 0.000 0.984 114 T HN 0.415 nan 8.240 nan 0.000 0.537 115 G N 1.241 110.071 108.800 0.050 0.000 2.179 115 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 115 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 115 G C -0.077 174.818 174.900 -0.008 0.000 0.977 115 G CA -0.092 45.023 45.100 0.024 0.000 0.641 115 G HN 0.669 nan 8.290 nan 0.000 0.533 116 N N -0.051 118.642 118.700 -0.011 0.000 2.530 116 N HA 0.478 5.218 4.740 -0.000 0.000 0.273 116 N C 0.227 175.586 175.510 -0.251 0.000 1.173 116 N CA 0.293 53.246 53.050 -0.162 0.000 0.967 116 N CB 1.570 39.953 38.487 -0.174 0.000 1.109 116 N HN 0.606 nan 8.380 nan 0.000 0.453 117 V N -0.003 119.661 119.914 -0.416 0.000 2.628 117 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 117 V C -1.369 174.420 176.094 -0.509 0.000 1.045 117 V CA -0.781 61.346 62.300 -0.289 0.000 0.905 117 V CB 0.880 32.642 31.823 -0.103 0.000 0.997 117 V HN 0.514 nan 8.190 nan 0.000 0.436 118 Y N 2.370 122.720 120.300 0.083 0.000 2.406 118 Y HA 0.792 5.342 4.550 -0.000 0.000 0.340 118 Y C 0.107 176.067 175.900 0.100 0.000 0.975 118 Y CA -0.750 57.400 58.100 0.084 0.000 1.056 118 Y CB 2.106 40.618 38.460 0.086 0.000 1.210 118 Y HN 0.807 nan 8.280 nan 0.000 0.448 119 R N 2.031 122.660 120.500 0.216 0.000 2.428 119 R HA 0.806 5.146 4.340 -0.000 0.000 0.294 119 R C -0.873 175.538 176.300 0.185 0.000 1.000 119 R CA -0.274 55.934 56.100 0.179 0.000 0.960 119 R CB 0.985 31.357 30.300 0.119 0.000 1.076 119 R HN 0.796 nan 8.270 nan 0.000 0.475 120 S N 1.978 117.800 115.700 0.204 0.000 2.565 120 S HA 0.390 4.860 4.470 -0.000 0.000 0.269 120 S C -0.045 174.708 174.600 0.256 0.000 1.153 120 S CA -1.092 57.218 58.200 0.184 0.000 0.835 120 S CB 1.656 64.941 63.200 0.140 0.000 1.122 120 S HN 0.709 nan 8.310 nan 0.000 0.462 121 R N 0.219 120.852 120.500 0.220 0.000 2.240 121 R HA 0.489 4.829 4.340 -0.000 0.000 0.203 121 R C 0.768 177.353 176.300 0.475 0.000 1.011 121 R CA 1.032 57.309 56.100 0.296 0.000 1.007 121 R CB 0.075 30.480 30.300 0.176 0.000 0.911 121 R HN 0.824 nan 8.270 nan 0.000 0.468 122 A N 0.093 123.069 122.820 0.260 0.000 2.599 122 A HA 0.569 4.889 4.320 -0.000 0.000 0.290 122 A C -1.589 175.846 177.584 -0.249 0.000 1.101 122 A CA -0.651 51.393 52.037 0.010 0.000 0.674 122 A CB 1.898 20.984 19.000 0.143 0.000 1.277 122 A HN -0.049 nan 8.150 nan 0.000 0.419 123 V N 0.468 120.080 119.914 -0.502 0.000 2.760 123 V HA 0.811 4.931 4.120 -0.000 0.000 0.309 123 V C -1.873 174.130 176.094 -0.153 0.000 1.077 123 V CA -0.670 61.432 62.300 -0.330 0.000 0.910 123 V CB 1.564 33.148 31.823 -0.398 0.000 1.008 123 V HN 1.509 nan 8.190 nan 0.000 0.424 124 L N 7.045 128.233 121.223 -0.058 0.000 2.313 124 L HA 0.673 5.013 4.340 -0.000 0.000 0.283 124 L C -0.532 176.345 176.870 0.011 0.000 1.013 124 L CA -0.131 54.716 54.840 0.011 0.000 0.816 124 L CB 1.359 43.418 42.059 -0.000 0.000 1.236 124 L HN 0.687 nan 8.230 nan 0.000 0.419 125 I N 5.849 126.436 120.570 0.029 0.000 2.301 125 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 125 I C 0.454 176.585 176.117 0.023 0.000 1.046 125 I CA -0.111 61.200 61.300 0.018 0.000 1.282 125 I CB 1.238 39.246 38.000 0.013 0.000 1.409 125 I HN 0.819 nan 8.210 nan 0.000 0.484 126 A N 5.232 128.060 122.820 0.014 0.000 2.956 126 A HA 0.627 4.947 4.320 -0.000 0.000 0.294 126 A C 1.070 178.655 177.584 0.002 0.000 0.993 126 A CA -0.233 51.819 52.037 0.026 0.000 1.032 126 A CB 0.215 19.243 19.000 0.047 0.000 1.129 126 A HN 0.784 nan 8.150 nan 0.000 0.505 127 A N -0.553 122.248 122.820 -0.033 0.000 2.251 127 A HA 0.481 4.801 4.320 -0.000 0.000 0.209 127 A C 1.721 179.254 177.584 -0.085 0.000 1.187 127 A CA 1.154 53.146 52.037 -0.074 0.000 0.823 127 A CB -0.769 18.153 19.000 -0.130 0.000 0.846 127 A HN 2.074 nan 8.150 nan 0.000 0.486 128 G N 0.176 108.951 108.800 -0.042 0.000 2.629 128 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.313 128 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.313 128 G C 0.720 175.573 174.900 -0.079 0.000 1.217 128 G CA 0.731 45.809 45.100 -0.036 0.000 0.994 128 G HN 0.676 nan 8.290 nan 0.000 0.549 129 L N 2.233 123.379 121.223 -0.130 0.000 2.640 129 L HA 0.575 4.914 4.340 -0.000 0.000 0.230 129 L C 1.234 177.964 176.870 -0.234 0.000 1.123 129 L CA 0.587 55.335 54.840 -0.153 0.000 0.900 129 L CB -0.220 41.770 42.059 -0.115 0.000 1.146 129 L HN 1.558 nan 8.230 nan 0.000 0.484 130 G N -0.284 108.334 108.800 -0.303 0.000 2.347 130 G HA2 0.276 4.236 3.960 -0.000 0.000 0.321 130 G HA3 0.276 4.236 3.960 -0.000 0.000 0.321 130 G C -1.192 173.468 174.900 -0.401 0.000 1.412 130 G CA -0.510 44.405 45.100 -0.309 0.000 0.990 130 G HN 0.027 nan 8.290 nan 0.000 0.637 131 A N 0.105 122.768 122.820 -0.261 0.000 2.484 131 A HA 0.572 4.892 4.320 -0.000 0.000 0.268 131 A C -0.090 177.387 177.584 -0.178 0.000 1.114 131 A CA 0.102 52.033 52.037 -0.178 0.000 0.780 131 A CB -0.454 18.495 19.000 -0.085 0.000 1.061 131 A HN 1.011 nan 8.150 nan 0.000 0.505 132 F N 1.779 121.716 119.950 -0.021 0.000 2.504 132 F HA 0.297 4.824 4.527 0.000 0.000 0.369 132 F C 0.927 176.786 175.800 0.099 0.000 1.082 132 F CA 0.806 58.818 58.000 0.019 0.000 1.216 132 F CB 0.756 39.688 39.000 -0.114 0.000 1.108 132 F HN 0.618 nan 8.300 nan 0.000 0.554 133 E N 4.695 125.127 120.200 0.386 0.000 2.293 133 E HA 0.353 4.703 4.350 -0.000 0.000 0.270 133 E C -2.574 174.207 176.600 0.303 0.000 0.879 133 E CA -2.463 54.103 56.400 0.277 0.000 0.756 133 E CB 1.880 31.641 29.700 0.102 0.000 1.208 133 E HN 0.204 nan 8.360 nan 0.000 0.428 134 P HA -0.051 nan 4.420 nan 0.000 0.262 134 P C -0.725 176.534 177.300 -0.068 0.000 1.182 134 P CA 0.332 63.359 63.100 -0.123 0.000 0.761 134 P CB 0.440 32.029 31.700 -0.186 0.000 0.795 135 R N 3.110 123.599 120.500 -0.019 0.000 2.590 135 R HA 0.178 4.518 4.340 -0.000 0.000 0.274 135 R C 0.457 176.833 176.300 0.126 0.000 1.061 135 R CA 0.316 56.444 56.100 0.046 0.000 1.081 135 R CB 0.357 30.692 30.300 0.057 0.000 0.984 135 R HN 0.467 nan 8.270 nan 0.000 0.448 136 K N 1.885 122.355 120.400 0.116 0.000 2.306 136 K HA 0.444 4.764 4.320 -0.000 0.000 0.236 136 K C -0.663 176.020 176.600 0.138 0.000 1.013 136 K CA -0.778 55.638 56.287 0.215 0.000 0.857 136 K CB 1.399 33.966 32.500 0.111 0.000 1.214 136 K HN 0.276 nan 8.250 nan 0.000 0.449 137 L N 3.314 124.617 121.223 0.133 0.000 2.272 137 L HA 0.272 4.612 4.340 -0.000 0.000 0.284 137 L C -1.587 175.313 176.870 0.050 0.000 1.045 137 L CA -1.624 53.255 54.840 0.065 0.000 0.842 137 L CB 0.969 43.048 42.059 0.034 0.000 1.224 137 L HN 0.463 nan 8.230 nan 0.000 0.430 138 P HA -0.246 nan 4.420 nan 0.000 0.216 138 P C 1.238 178.547 177.300 0.015 0.000 1.150 138 P CA 1.157 64.272 63.100 0.026 0.000 0.837 138 P CB 0.127 31.839 31.700 0.019 0.000 0.786 139 Q N -0.735 119.069 119.800 0.007 0.000 2.376 139 Q HA -0.140 4.200 4.340 -0.000 0.000 0.211 139 Q C 1.463 177.457 176.000 -0.010 0.000 0.986 139 Q CA 1.269 57.068 55.803 -0.006 0.000 0.886 139 Q CB -0.831 27.898 28.738 -0.015 0.000 0.927 139 Q HN 0.252 nan 8.270 nan 0.000 0.457 140 L N -0.376 120.848 121.223 0.000 0.000 2.515 140 L HA 0.293 4.633 4.340 -0.000 0.000 0.223 140 L C 1.357 178.236 176.870 0.015 0.000 1.079 140 L CA 1.250 56.090 54.840 -0.001 0.000 0.857 140 L CB -0.084 41.972 42.059 -0.004 0.000 1.050 140 L HN 0.468 nan 8.230 nan 0.000 0.476 141 G N 0.215 109.029 108.800 0.023 0.000 2.547 141 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.271 141 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.271 141 G C 0.351 175.277 174.900 0.044 0.000 1.209 141 G CA 0.146 45.263 45.100 0.029 0.000 0.959 141 G HN 0.343 nan 8.290 nan 0.000 0.563 142 N N 1.467 120.197 118.700 0.050 0.000 2.402 142 N HA 0.311 5.051 4.740 -0.000 0.000 0.259 142 N C 0.910 176.489 175.510 0.115 0.000 1.167 142 N CA 0.476 53.568 53.050 0.070 0.000 0.949 142 N CB -0.280 38.244 38.487 0.061 0.000 1.212 142 N HN 0.726 nan 8.380 nan 0.000 0.493 143 I N 0.236 120.851 120.570 0.075 0.000 3.326 143 I HA 0.300 4.470 4.170 -0.000 0.000 0.336 143 I C -0.186 175.870 176.117 -0.102 0.000 1.543 143 I CA -0.617 60.665 61.300 -0.030 0.000 1.013 143 I CB 0.565 38.512 38.000 -0.087 0.000 1.468 143 I HN 0.068 nan 8.210 nan 0.000 0.515 144 D N 1.767 122.206 120.400 0.065 0.000 2.264 144 D HA -0.168 4.472 4.640 -0.000 0.000 0.208 144 D C 2.081 178.398 176.300 0.028 0.000 0.966 144 D CA 1.377 55.404 54.000 0.045 0.000 0.864 144 D CB -0.247 40.595 40.800 0.069 0.000 0.933 144 D HN 0.634 nan 8.370 nan 0.000 0.499 145 H N -0.399 118.657 119.070 -0.023 0.000 2.521 145 H HA 0.015 4.571 4.556 -0.000 0.000 0.286 145 H C 1.490 176.785 175.328 -0.055 0.000 1.034 145 H CA 0.433 56.461 56.048 -0.033 0.000 1.278 145 H CB -0.158 29.588 29.762 -0.026 0.000 1.386 145 H HN 0.103 nan 8.280 nan 0.000 0.567 146 L N 1.390 122.347 121.223 -0.444 0.000 2.470 146 L HA 0.129 4.469 4.340 -0.000 0.000 0.219 146 L C 0.583 177.272 176.870 -0.303 0.000 1.071 146 L CA 0.570 55.193 54.840 -0.361 0.000 0.850 146 L CB -0.155 41.651 42.059 -0.421 0.000 1.040 146 L HN 0.057 nan 8.230 nan 0.000 0.475 147 T N 0.455 114.875 114.554 -0.224 0.000 2.793 147 T HA 0.404 4.754 4.350 -0.000 0.000 0.289 147 T C 1.209 175.766 174.700 -0.238 0.000 0.956 147 T CA 0.776 62.767 62.100 -0.181 0.000 1.177 147 T CB 0.332 69.200 68.868 -0.000 0.000 0.897 147 T HN 0.525 nan 8.240 nan 0.000 0.533 148 G N 2.525 111.041 108.800 -0.473 0.000 2.238 148 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 148 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 148 G C 0.932 175.555 174.900 -0.463 0.000 0.996 148 G CA 0.528 45.402 45.100 -0.377 0.000 0.632 148 G HN 0.900 nan 8.290 nan 0.000 0.503 149 S N -0.891 114.470 115.700 -0.564 0.000 3.056 149 S HA 0.402 4.872 4.470 -0.000 0.000 0.255 149 S C 1.823 176.259 174.600 -0.273 0.000 1.079 149 S CA 1.390 59.419 58.200 -0.285 0.000 0.810 149 S CB 0.172 63.279 63.200 -0.155 0.000 0.810 149 S HN 1.520 nan 8.310 nan 0.000 0.477 150 S N -0.062 115.418 115.700 -0.367 0.000 2.651 150 S HA 0.438 4.908 4.470 -0.000 0.000 0.259 150 S C -0.068 174.393 174.600 -0.232 0.000 1.073 150 S CA -0.201 57.873 58.200 -0.210 0.000 1.090 150 S CB 0.438 63.560 63.200 -0.130 0.000 1.042 150 S HN 0.224 nan 8.310 nan 0.000 0.581 151 V N 2.398 122.059 119.914 -0.421 0.000 2.555 151 V HA 0.655 4.775 4.120 -0.000 0.000 0.302 151 V C -1.507 174.265 176.094 -0.537 0.000 1.038 151 V CA -0.564 61.537 62.300 -0.332 0.000 0.887 151 V CB 1.234 32.898 31.823 -0.264 0.000 0.991 151 V HN 0.469 nan 8.190 nan 0.000 0.434 152 Y N 2.551 122.760 120.300 -0.151 0.000 2.524 152 Y HA 0.476 5.026 4.550 0.000 0.000 0.347 152 Y C -0.268 175.494 175.900 -0.230 0.000 1.005 152 Y CA -0.656 57.395 58.100 -0.082 0.000 1.025 152 Y CB 2.014 40.491 38.460 0.027 0.000 1.275 152 Y HN 0.554 nan 8.280 nan 0.000 0.460 153 Y N 0.419 120.791 120.300 0.119 0.000 2.467 153 Y HA 0.684 5.234 4.550 0.000 0.000 0.250 153 Y C 0.540 176.424 175.900 -0.027 0.000 1.155 153 Y CA 0.263 58.371 58.100 0.015 0.000 1.249 153 Y CB 0.942 39.394 38.460 -0.013 0.000 1.146 153 Y HN 0.579 nan 8.280 nan 0.000 0.524 154 A N -0.786 122.099 122.820 0.108 0.000 2.608 154 A HA 0.588 4.908 4.320 -0.000 0.000 0.292 154 A C -1.654 175.802 177.584 -0.213 0.000 1.066 154 A CA -0.700 51.295 52.037 -0.070 0.000 0.676 154 A CB 0.474 19.512 19.000 0.064 0.000 1.277 154 A HN -0.194 nan 8.150 nan 0.000 0.413 155 V N 3.732 123.267 119.914 -0.632 0.000 2.370 155 V HA 0.105 4.225 4.120 -0.000 0.000 0.257 155 V C 0.987 176.930 176.094 -0.251 0.000 1.064 155 V CA -0.070 61.862 62.300 -0.613 0.000 0.975 155 V CB 0.299 31.354 31.823 -1.280 0.000 1.067 155 V HN 0.871 nan 8.190 nan 0.000 0.485 156 K N 2.160 122.473 120.400 -0.146 0.000 2.155 156 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 156 K C 0.827 177.407 176.600 -0.034 0.000 1.052 156 K CA 0.584 56.850 56.287 -0.035 0.000 0.948 156 K CB 0.256 32.778 32.500 0.035 0.000 0.728 156 K HN 0.572 nan 8.250 nan 0.000 0.448 157 S N -1.127 114.525 115.700 -0.081 0.000 2.552 157 S HA 0.229 4.699 4.470 -0.000 0.000 0.272 157 S C 0.548 175.149 174.600 0.003 0.000 1.150 157 S CA -0.687 57.498 58.200 -0.025 0.000 0.849 157 S CB 1.651 64.840 63.200 -0.018 0.000 1.113 157 S HN -0.183 nan 8.310 nan 0.000 0.458 158 V N 2.948 122.900 119.914 0.063 0.000 2.759 158 V HA -0.009 4.111 4.120 -0.000 0.000 0.256 158 V C 2.203 178.371 176.094 0.123 0.000 1.080 158 V CA 1.977 64.353 62.300 0.126 0.000 1.101 158 V CB -0.562 31.330 31.823 0.116 0.000 0.698 158 V HN 0.865 nan 8.190 nan 0.000 0.477 159 E N 0.372 120.596 120.200 0.039 0.000 2.338 159 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 159 E C 1.635 178.193 176.600 -0.069 0.000 1.007 159 E CA 0.650 57.052 56.400 0.003 0.000 0.849 159 E CB -0.206 29.490 29.700 -0.005 0.000 0.774 159 E HN 0.585 nan 8.360 nan 0.000 0.506 160 D N -0.882 119.404 120.400 -0.190 0.000 2.264 160 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 160 D C 0.554 176.468 176.300 -0.642 0.000 0.966 160 D CA 0.863 54.560 54.000 -0.505 0.000 0.864 160 D CB -0.023 40.154 40.800 -1.039 0.000 0.933 160 D HN 0.331 nan 8.370 nan 0.000 0.499 161 F N -0.018 119.861 119.950 -0.118 0.000 2.706 161 F HA 0.184 4.711 4.527 -0.000 0.000 0.313 161 F C 0.916 176.694 175.800 -0.036 0.000 1.096 161 F CA -0.535 57.417 58.000 -0.080 0.000 1.219 161 F CB 0.454 39.386 39.000 -0.114 0.000 1.051 161 F HN -0.447 nan 8.300 nan 0.000 0.568 162 K N 1.316 121.771 120.400 0.093 0.000 2.382 162 K HA 0.227 4.547 4.320 -0.000 0.000 0.286 162 K C 1.125 177.751 176.600 0.044 0.000 1.062 162 K CA 0.777 57.103 56.287 0.064 0.000 1.000 162 K CB 0.158 32.682 32.500 0.039 0.000 0.954 162 K HN 0.462 nan 8.250 nan 0.000 0.470 163 G N 3.060 111.891 108.800 0.051 0.000 2.162 163 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.260 163 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.260 163 G C 0.076 175.002 174.900 0.043 0.000 0.976 163 G CA 0.175 45.298 45.100 0.039 0.000 0.655 163 G HN 0.442 nan 8.290 nan 0.000 0.533 164 K N 0.040 120.477 120.400 0.061 0.000 2.098 164 K HA 0.569 4.889 4.320 -0.000 0.000 0.257 164 K C 0.575 177.223 176.600 0.079 0.000 0.999 164 K CA -0.746 55.579 56.287 0.064 0.000 0.924 164 K CB 0.694 33.236 32.500 0.070 0.000 1.028 164 K HN 0.326 nan 8.250 nan 0.000 0.466 165 R N 0.677 121.217 120.500 0.068 0.000 2.280 165 R HA 0.272 4.612 4.340 -0.000 0.000 0.326 165 R C -0.231 176.120 176.300 0.086 0.000 1.080 165 R CA -0.470 55.672 56.100 0.069 0.000 1.002 165 R CB 0.906 31.237 30.300 0.052 0.000 1.136 165 R HN 0.315 nan 8.270 nan 0.000 0.509 166 V N 3.545 123.522 119.914 0.106 0.000 2.547 166 V HA 0.566 4.686 4.120 -0.000 0.000 0.299 166 V C -0.502 175.646 176.094 0.091 0.000 1.040 166 V CA -0.637 61.740 62.300 0.129 0.000 0.913 166 V CB 1.946 33.898 31.823 0.216 0.000 0.992 166 V HN 0.383 nan 8.190 nan 0.000 0.449 167 V N 7.244 127.206 119.914 0.081 0.000 2.581 167 V HA 0.581 4.701 4.120 -0.000 0.000 0.303 167 V C -0.170 175.952 176.094 0.046 0.000 1.041 167 V CA -0.460 61.878 62.300 0.063 0.000 0.907 167 V CB 1.682 33.528 31.823 0.038 0.000 0.994 167 V HN 0.793 nan 8.190 nan 0.000 0.442 168 I N 4.044 124.642 120.570 0.047 0.000 2.498 168 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 168 I C -0.928 175.225 176.117 0.060 0.000 1.032 168 I CA -0.849 60.467 61.300 0.027 0.000 1.073 168 I CB 2.256 40.261 38.000 0.009 0.000 1.251 168 I HN 0.250 nan 8.210 nan 0.000 0.426 169 V N 4.685 124.625 119.914 0.044 0.000 2.409 169 V HA 0.966 5.086 4.120 -0.000 0.000 0.291 169 V C 0.290 176.446 176.094 0.104 0.000 1.020 169 V CA -0.352 61.996 62.300 0.080 0.000 0.848 169 V CB 1.041 32.886 31.823 0.038 0.000 0.990 169 V HN 1.069 nan 8.190 nan 0.000 0.430 170 G N 3.073 111.986 108.800 0.188 0.000 2.333 170 G HA2 0.440 4.400 3.960 -0.000 0.000 0.330 170 G HA3 0.440 4.400 3.960 -0.000 0.000 0.330 170 G C -0.065 174.879 174.900 0.073 0.000 1.465 170 G CA -0.138 45.071 45.100 0.181 0.000 0.996 170 G HN 1.078 nan 8.290 nan 0.000 0.655 171 G N -0.803 107.833 108.800 -0.272 0.000 3.969 171 G HA2 0.670 4.630 3.960 -0.000 0.000 0.291 171 G HA3 0.670 4.630 3.960 -0.000 0.000 0.291 171 G C 0.595 175.404 174.900 -0.153 0.000 1.016 171 G CA 1.145 45.919 45.100 -0.544 0.000 0.819 171 G HN 1.322 nan 8.290 nan 0.000 0.493 172 G N -0.651 108.104 108.800 -0.075 0.000 2.642 172 G HA2 0.381 4.341 3.960 -0.000 0.000 0.291 172 G HA3 0.381 4.341 3.960 -0.000 0.000 0.291 172 G C 0.288 175.157 174.900 -0.053 0.000 1.345 172 G CA -0.215 44.871 45.100 -0.023 0.000 1.043 172 G HN -0.068 nan 8.290 nan 0.000 0.528 173 D N -0.540 119.832 120.400 -0.048 0.000 2.117 173 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 173 D C 2.519 178.752 176.300 -0.112 0.000 0.987 173 D CA 1.480 55.422 54.000 -0.096 0.000 0.829 173 D CB 0.116 40.857 40.800 -0.098 0.000 0.961 173 D HN 0.232 nan 8.370 nan 0.000 0.460 174 S N -0.130 115.543 115.700 -0.045 0.000 2.355 174 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 174 S C 2.023 176.680 174.600 0.095 0.000 1.031 174 S CA 1.260 59.473 58.200 0.022 0.000 0.993 174 S CB -0.043 63.253 63.200 0.160 0.000 0.859 174 S HN 0.306 nan 8.310 nan 0.000 0.453 175 A N 1.181 124.027 122.820 0.045 0.000 1.877 175 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 175 A C 2.008 179.556 177.584 -0.061 0.000 1.186 175 A CA 1.383 53.434 52.037 0.022 0.000 0.620 175 A CB -0.782 18.220 19.000 0.004 0.000 0.822 175 A HN 0.468 nan 8.150 nan 0.000 0.443 176 L N 0.184 121.310 121.223 -0.162 0.000 2.046 176 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 176 L C 2.028 178.779 176.870 -0.199 0.000 1.077 176 L CA 1.901 56.587 54.840 -0.256 0.000 0.747 176 L CB -0.923 40.949 42.059 -0.313 0.000 0.896 176 L HN 0.355 nan 8.230 nan 0.000 0.432 177 D N -1.557 118.718 120.400 -0.208 0.000 2.097 177 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 177 D C 2.120 178.243 176.300 -0.294 0.000 0.989 177 D CA 1.051 54.867 54.000 -0.307 0.000 0.827 177 D CB -0.098 40.414 40.800 -0.479 0.000 0.966 177 D HN 0.371 nan 8.370 nan 0.000 0.456 178 W N 1.367 122.573 121.300 -0.157 0.000 2.584 178 W HA -0.016 4.644 4.660 -0.000 0.000 0.264 178 W C 2.099 178.502 176.519 -0.193 0.000 1.264 178 W CA 0.590 57.819 57.345 -0.193 0.000 1.306 178 W CB -0.685 28.627 29.460 -0.246 0.000 1.110 178 W HN -0.016 nan 8.180 nan 0.000 0.606 179 T N 1.200 115.760 114.554 0.010 0.000 2.674 179 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 179 T C 1.972 176.642 174.700 -0.050 0.000 1.039 179 T CA 2.565 64.642 62.100 -0.039 0.000 1.150 179 T CB -0.700 68.117 68.868 -0.084 0.000 0.864 179 T HN 0.054 nan 8.240 nan 0.000 0.427 180 V N 0.462 120.328 119.914 -0.081 0.000 2.548 180 V HA 0.134 4.254 4.120 -0.000 0.000 0.249 180 V C 2.637 178.696 176.094 -0.059 0.000 1.055 180 V CA 1.618 63.873 62.300 -0.076 0.000 1.065 180 V CB -1.708 30.056 31.823 -0.098 0.000 0.681 180 V HN 0.456 nan 8.190 nan 0.000 0.462 181 G N 1.098 109.858 108.800 -0.067 0.000 2.491 181 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 181 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 181 G C 1.460 176.373 174.900 0.020 0.000 1.180 181 G CA 1.336 46.416 45.100 -0.034 0.000 0.774 181 G HN 0.551 nan 8.290 nan 0.000 0.562 182 L N 0.639 121.879 121.223 0.028 0.000 2.627 182 L HA 0.279 4.619 4.340 -0.000 0.000 0.233 182 L C 2.305 179.181 176.870 0.011 0.000 1.144 182 L CA -0.409 54.438 54.840 0.012 0.000 0.892 182 L CB -0.097 41.930 42.059 -0.053 0.000 1.039 182 L HN 0.221 nan 8.230 nan 0.000 0.442 183 I N 0.091 120.662 120.570 0.001 0.000 2.113 183 I HA -0.307 3.863 4.170 -0.000 0.000 0.238 183 I C 2.663 178.786 176.117 0.010 0.000 1.070 183 I CA 1.504 62.804 61.300 0.001 0.000 1.332 183 I CB -0.196 37.796 38.000 -0.013 0.000 1.044 183 I HN 0.253 nan 8.210 nan 0.000 0.402 184 K N 0.704 121.109 120.400 0.008 0.000 2.211 184 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 184 K C 1.725 178.339 176.600 0.023 0.000 1.050 184 K CA 1.415 57.710 56.287 0.013 0.000 0.945 184 K CB 0.014 32.519 32.500 0.008 0.000 0.732 184 K HN 0.299 nan 8.250 nan 0.000 0.451 185 N N 0.555 119.274 118.700 0.031 0.000 2.148 185 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 185 N C 0.579 176.124 175.510 0.058 0.000 1.031 185 N CA 1.021 54.099 53.050 0.047 0.000 0.848 185 N CB -0.202 38.321 38.487 0.060 0.000 1.005 185 N HN 0.149 nan 8.380 nan 0.000 0.427 186 A N -0.327 122.530 122.820 0.061 0.000 2.240 186 A HA 0.729 5.049 4.320 -0.000 0.000 0.292 186 A C 0.898 178.513 177.584 0.052 0.000 1.121 186 A CA 0.158 52.239 52.037 0.073 0.000 0.851 186 A CB 0.288 19.340 19.000 0.087 0.000 1.167 186 A HN 0.256 nan 8.150 nan 0.000 0.503 187 A N -1.083 121.769 122.820 0.054 0.000 2.229 187 A HA 0.538 4.858 4.320 -0.000 0.000 0.211 187 A C 0.772 178.381 177.584 0.043 0.000 1.193 187 A CA 1.035 53.097 52.037 0.042 0.000 0.879 187 A CB -0.081 18.943 19.000 0.039 0.000 0.911 187 A HN 1.526 nan 8.150 nan 0.000 0.492 188 S N -0.395 115.336 115.700 0.052 0.000 2.605 188 S HA 0.493 4.963 4.470 -0.000 0.000 0.279 188 S C -1.729 172.909 174.600 0.062 0.000 1.166 188 S CA -0.356 57.877 58.200 0.055 0.000 0.975 188 S CB 1.078 64.314 63.200 0.059 0.000 1.111 188 S HN 0.349 nan 8.310 nan 0.000 0.465 189 V N 4.469 124.416 119.914 0.056 0.000 2.444 189 V HA 0.634 4.754 4.120 -0.000 0.000 0.294 189 V C -0.148 175.990 176.094 0.075 0.000 1.022 189 V CA -0.464 61.867 62.300 0.053 0.000 0.850 189 V CB 1.780 33.617 31.823 0.024 0.000 0.992 189 V HN 0.883 nan 8.190 nan 0.000 0.426 190 T N 6.149 120.763 114.554 0.101 0.000 2.809 190 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 190 T C -0.807 173.984 174.700 0.151 0.000 0.992 190 T CA -0.289 61.908 62.100 0.162 0.000 0.957 190 T CB 1.431 70.436 68.868 0.228 0.000 0.942 190 T HN 0.437 nan 8.240 nan 0.000 0.439 191 L N 5.848 127.171 121.223 0.166 0.000 2.296 191 L HA 0.832 5.172 4.340 -0.000 0.000 0.286 191 L C -0.527 176.516 176.870 0.288 0.000 1.023 191 L CA -0.672 54.272 54.840 0.173 0.000 0.812 191 L CB 1.171 43.294 42.059 0.106 0.000 1.223 191 L HN 0.506 nan 8.230 nan 0.000 0.421 192 V N 2.758 122.836 119.914 0.273 0.000 2.769 192 V HA 0.779 4.899 4.120 -0.000 0.000 0.312 192 V C -1.569 174.719 176.094 0.323 0.000 1.061 192 V CA -0.299 62.183 62.300 0.303 0.000 0.931 192 V CB 1.738 33.679 31.823 0.197 0.000 1.010 192 V HN 1.050 nan 8.190 nan 0.000 0.433 193 H N 3.506 122.677 119.070 0.169 0.000 3.087 193 H HA 0.501 5.057 4.556 -0.000 0.000 0.348 193 H C 0.499 175.852 175.328 0.043 0.000 1.092 193 H CA -0.106 56.008 56.048 0.109 0.000 1.285 193 H CB 1.948 31.797 29.762 0.145 0.000 1.875 193 H HN 0.848 nan 8.280 nan 0.000 0.512 194 R N 2.617 122.844 120.500 -0.456 0.000 2.323 194 R HA 0.269 4.609 4.340 -0.000 0.000 0.198 194 R C 0.368 176.393 176.300 -0.458 0.000 0.988 194 R CA 0.440 56.337 56.100 -0.339 0.000 1.041 194 R CB 0.323 30.521 30.300 -0.171 0.000 0.926 194 R HN 0.386 nan 8.270 nan 0.000 0.476 195 G N 0.109 108.324 108.800 -0.974 0.000 2.488 195 G HA2 0.202 4.162 3.960 -0.000 0.000 0.318 195 G HA3 0.202 4.162 3.960 -0.000 0.000 0.318 195 G C -0.286 174.466 174.900 -0.246 0.000 1.188 195 G CA -0.637 44.171 45.100 -0.487 0.000 0.944 195 G HN 0.554 nan 8.290 nan 0.000 0.495 196 H N -2.322 116.678 119.070 -0.116 0.000 2.563 196 H HA 0.267 4.823 4.556 -0.000 0.000 0.264 196 H C 0.509 175.763 175.328 -0.123 0.000 0.957 196 H CA 0.560 56.548 56.048 -0.100 0.000 1.173 196 H CB 0.216 29.942 29.762 -0.059 0.000 1.420 196 H HN 0.565 nan 8.280 nan 0.000 0.551 197 E N 0.219 120.151 120.200 -0.447 0.000 2.416 197 E HA 0.314 4.664 4.350 -0.000 0.000 0.273 197 E C -1.467 174.953 176.600 -0.300 0.000 0.935 197 E CA -1.188 55.015 56.400 -0.328 0.000 0.784 197 E CB 1.251 30.811 29.700 -0.233 0.000 1.301 197 E HN 0.102 nan 8.360 nan 0.000 0.454 198 F N 0.945 120.886 119.950 -0.015 0.000 2.384 198 F HA 0.163 4.690 4.527 -0.000 0.000 0.338 198 F C 1.372 177.138 175.800 -0.055 0.000 1.103 198 F CA -0.384 57.563 58.000 -0.089 0.000 1.157 198 F CB 1.479 40.432 39.000 -0.077 0.000 1.167 198 F HN 0.467 nan 8.300 nan 0.000 0.529 199 Q N 1.758 121.632 119.800 0.122 0.000 2.302 199 Q HA 0.168 4.508 4.340 -0.000 0.000 0.202 199 Q C 1.032 177.151 176.000 0.199 0.000 0.936 199 Q CA 0.254 56.124 55.803 0.112 0.000 0.886 199 Q CB 0.117 28.900 28.738 0.076 0.000 0.986 199 Q HN 0.752 nan 8.270 nan 0.000 0.487 200 G N 0.229 109.113 108.800 0.140 0.000 2.403 200 G HA2 0.392 4.352 3.960 -0.000 0.000 0.259 200 G HA3 0.392 4.352 3.960 -0.000 0.000 0.259 200 G C -0.752 174.242 174.900 0.156 0.000 1.244 200 G CA -0.263 44.888 45.100 0.085 0.000 0.849 200 G HN 0.418 nan 8.290 nan 0.000 0.532 201 H N -0.656 118.407 119.070 -0.010 0.000 2.977 201 H HA 0.838 5.394 4.556 -0.000 0.000 0.350 201 H C 0.550 175.868 175.328 -0.016 0.000 1.238 201 H CA -0.695 55.354 56.048 0.001 0.000 1.124 201 H CB 1.627 31.399 29.762 0.017 0.000 1.866 201 H HN 1.378 nan 8.280 nan 0.000 0.550 202 G N 0.603 109.447 108.800 0.073 0.000 2.443 202 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.209 202 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.209 202 G C 0.741 175.639 174.900 -0.005 0.000 1.176 202 G CA 0.052 45.152 45.100 -0.000 0.000 1.074 202 G HN 0.973 nan 8.290 nan 0.000 0.577 203 K N -0.768 119.610 120.400 -0.037 0.000 2.089 203 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 203 K C 2.261 178.852 176.600 -0.015 0.000 1.048 203 K CA 2.905 59.176 56.287 -0.027 0.000 0.926 203 K CB -0.947 31.524 32.500 -0.048 0.000 0.714 203 K HN 0.506 nan 8.250 nan 0.000 0.448 204 T N 1.143 115.662 114.554 -0.058 0.000 2.732 204 T HA -0.020 4.330 4.350 -0.000 0.000 0.261 204 T C 2.301 176.946 174.700 -0.091 0.000 1.040 204 T CA 1.183 63.228 62.100 -0.093 0.000 1.145 204 T CB -0.460 68.321 68.868 -0.145 0.000 0.866 204 T HN 0.449 nan 8.240 nan 0.000 0.427 205 A N 1.232 124.012 122.820 -0.067 0.000 1.978 205 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 205 A C 2.090 179.676 177.584 0.004 0.000 1.170 205 A CA 2.248 54.246 52.037 -0.065 0.000 0.636 205 A CB -0.936 18.091 19.000 0.045 0.000 0.810 205 A HN 0.699 nan 8.150 nan 0.000 0.448 206 H N -0.467 118.583 119.070 -0.034 0.000 2.363 206 H HA 0.012 4.568 4.556 -0.000 0.000 0.301 206 H C 1.977 177.284 175.328 -0.035 0.000 1.074 206 H CA 1.683 57.720 56.048 -0.018 0.000 1.354 206 H CB -0.035 29.721 29.762 -0.010 0.000 1.397 206 H HN 0.592 nan 8.280 nan 0.000 0.516 207 E N -0.256 119.940 120.200 -0.006 0.000 2.058 207 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 207 E C 2.342 178.870 176.600 -0.120 0.000 0.997 207 E CA 1.442 57.803 56.400 -0.064 0.000 0.801 207 E CB -0.026 29.649 29.700 -0.042 0.000 0.746 207 E HN 0.291 nan 8.360 nan 0.000 0.450 208 V N 1.330 121.164 119.914 -0.134 0.000 2.287 208 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 208 V C 2.397 178.415 176.094 -0.126 0.000 1.053 208 V CA 2.189 64.398 62.300 -0.151 0.000 1.027 208 V CB -0.468 31.206 31.823 -0.248 0.000 0.646 208 V HN 0.235 nan 8.190 nan 0.000 0.447 209 E N 0.332 120.453 120.200 -0.133 0.000 2.106 209 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 209 E C 2.340 178.837 176.600 -0.173 0.000 0.984 209 E CA 1.301 57.630 56.400 -0.118 0.000 0.806 209 E CB -0.215 29.425 29.700 -0.100 0.000 0.750 209 E HN 0.361 nan 8.360 nan 0.000 0.458 210 R N -0.090 120.250 120.500 -0.266 0.000 2.092 210 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 210 R C 2.220 178.449 176.300 -0.119 0.000 1.119 210 R CA 1.154 57.126 56.100 -0.213 0.000 0.970 210 R CB -0.569 29.588 30.300 -0.238 0.000 0.864 210 R HN 0.293 nan 8.270 nan 0.000 0.440 211 A N 1.040 123.796 122.820 -0.107 0.000 1.929 211 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 211 A C 2.226 179.769 177.584 -0.067 0.000 1.176 211 A CA 1.059 53.051 52.037 -0.074 0.000 0.628 211 A CB -0.397 18.562 19.000 -0.069 0.000 0.816 211 A HN 0.208 nan 8.150 nan 0.000 0.444 212 R N -0.207 120.248 120.500 -0.076 0.000 2.073 212 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 212 R C 2.297 178.555 176.300 -0.069 0.000 1.134 212 R CA 1.534 57.588 56.100 -0.076 0.000 0.952 212 R CB -0.426 29.832 30.300 -0.070 0.000 0.850 212 R HN 0.425 nan 8.270 nan 0.000 0.433 213 A N 1.815 124.594 122.820 -0.068 0.000 1.865 213 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 213 A C 1.620 179.177 177.584 -0.046 0.000 1.191 213 A CA 1.945 53.948 52.037 -0.057 0.000 0.623 213 A CB -0.864 18.099 19.000 -0.061 0.000 0.826 213 A HN 0.735 nan 8.150 nan 0.000 0.444 214 N N -0.975 117.698 118.700 -0.044 0.000 2.521 214 N HA 0.293 5.033 4.740 -0.000 0.000 0.188 214 N C 0.904 176.397 175.510 -0.028 0.000 1.146 214 N CA 1.065 54.095 53.050 -0.032 0.000 0.893 214 N CB -0.378 38.092 38.487 -0.028 0.000 0.975 214 N HN 0.868 nan 8.380 nan 0.000 0.451 215 G N -1.142 107.637 108.800 -0.035 0.000 2.176 215 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 215 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 215 G C 0.782 175.671 174.900 -0.018 0.000 1.024 215 G CA 0.733 45.816 45.100 -0.029 0.000 0.755 215 G HN 0.382 nan 8.290 nan 0.000 0.507 216 T N -0.209 114.332 114.554 -0.021 0.000 2.951 216 T HA 0.278 4.628 4.350 -0.000 0.000 0.268 216 T C 1.355 176.051 174.700 -0.006 0.000 1.073 216 T CA 1.437 63.530 62.100 -0.013 0.000 1.134 216 T CB -0.041 68.816 68.868 -0.019 0.000 0.884 216 T HN 1.114 nan 8.240 nan 0.000 0.479 217 I N -2.473 118.088 120.570 -0.016 0.000 3.074 217 I HA 0.628 4.798 4.170 -0.000 0.000 0.310 217 I C -1.727 174.377 176.117 -0.021 0.000 1.153 217 I CA -1.325 59.971 61.300 -0.006 0.000 0.993 217 I CB 2.254 40.244 38.000 -0.016 0.000 1.237 217 I HN -0.344 nan 8.210 nan 0.000 0.443 218 D N 2.822 123.228 120.400 0.011 0.000 2.193 218 D HA 0.523 5.163 4.640 -0.000 0.000 0.244 218 D C -1.019 175.208 176.300 -0.123 0.000 1.064 218 D CA 0.019 53.983 54.000 -0.060 0.000 0.845 218 D CB 2.609 43.541 40.800 0.220 0.000 1.148 218 D HN 0.518 nan 8.370 nan 0.000 0.464 219 V N 3.223 122.900 119.914 -0.394 0.000 2.686 219 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 219 V C -2.067 173.780 176.094 -0.412 0.000 1.065 219 V CA -0.533 61.652 62.300 -0.191 0.000 0.894 219 V CB 1.546 33.396 31.823 0.045 0.000 1.004 219 V HN 0.450 nan 8.190 nan 0.000 0.424 220 Y N 6.345 126.787 120.300 0.238 0.000 2.402 220 Y HA 0.605 5.155 4.550 -0.000 0.000 0.325 220 Y C -0.210 175.787 175.900 0.162 0.000 1.009 220 Y CA -0.879 57.353 58.100 0.220 0.000 1.278 220 Y CB 1.669 40.345 38.460 0.360 0.000 1.105 220 Y HN 0.517 nan 8.280 nan 0.000 0.476 221 L N 2.982 124.311 121.223 0.177 0.000 2.452 221 L HA 0.143 4.483 4.340 -0.000 0.000 0.267 221 L C 1.028 177.943 176.870 0.075 0.000 1.188 221 L CA 0.111 54.973 54.840 0.038 0.000 0.821 221 L CB 0.081 42.097 42.059 -0.072 0.000 1.102 221 L HN 0.751 nan 8.230 nan 0.000 0.470 222 E N -0.820 119.370 120.200 -0.017 0.000 2.883 222 E HA -0.218 4.132 4.350 -0.000 0.000 0.271 222 E C -0.464 176.158 176.600 0.035 0.000 1.049 222 E CA 0.903 57.296 56.400 -0.011 0.000 0.817 222 E CB -1.429 28.288 29.700 0.028 0.000 1.407 222 E HN 0.704 nan 8.360 nan 0.000 0.434 223 T N 0.465 115.062 114.554 0.071 0.000 2.779 223 T HA 0.444 4.794 4.350 -0.000 0.000 0.280 223 T C -0.249 174.460 174.700 0.015 0.000 0.987 223 T CA -0.583 61.565 62.100 0.080 0.000 0.966 223 T CB 2.038 71.021 68.868 0.191 0.000 0.933 223 T HN 0.140 nan 8.240 nan 0.000 0.442 224 E N 1.845 122.027 120.200 -0.029 0.000 2.244 224 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 224 E C -0.851 175.701 176.600 -0.080 0.000 0.914 224 E CA -0.827 55.550 56.400 -0.039 0.000 0.794 224 E CB 1.586 31.266 29.700 -0.032 0.000 1.210 224 E HN 0.301 nan 8.360 nan 0.000 0.414 225 V N 2.949 122.822 119.914 -0.067 0.000 2.555 225 V HA 0.147 4.267 4.120 -0.000 0.000 0.286 225 V C 0.781 176.832 176.094 -0.073 0.000 1.044 225 V CA 0.629 62.875 62.300 -0.090 0.000 1.026 225 V CB 0.971 32.754 31.823 -0.066 0.000 0.981 225 V HN 0.904 nan 8.190 nan 0.000 0.480 226 A N 4.250 127.021 122.820 -0.083 0.000 1.909 226 A HA 0.423 4.743 4.320 -0.000 0.000 0.209 226 A C 0.931 178.479 177.584 -0.060 0.000 1.247 226 A CA 0.902 52.901 52.037 -0.063 0.000 0.660 226 A CB 0.153 19.116 19.000 -0.063 0.000 0.910 226 A HN 1.064 nan 8.150 nan 0.000 0.465 227 S N -1.495 114.170 115.700 -0.057 0.000 2.587 227 S HA 0.637 5.107 4.470 -0.000 0.000 0.269 227 S C -0.835 173.745 174.600 -0.034 0.000 1.154 227 S CA -0.248 57.901 58.200 -0.085 0.000 0.824 227 S CB 0.592 63.678 63.200 -0.190 0.000 1.118 227 S HN 1.083 nan 8.310 nan 0.000 0.462 228 I N -1.619 118.929 120.570 -0.038 0.000 3.002 228 I HA 0.864 5.033 4.170 -0.000 0.000 0.310 228 I C -0.771 175.351 176.117 0.009 0.000 1.087 228 I CA -0.986 60.328 61.300 0.023 0.000 1.017 228 I CB 2.020 40.017 38.000 -0.006 0.000 1.226 228 I HN 0.715 nan 8.210 nan 0.000 0.443 229 E N 1.352 121.588 120.200 0.060 0.000 2.244 229 E HA 0.532 4.882 4.350 -0.000 0.000 0.266 229 E C -1.503 175.114 176.600 0.029 0.000 0.914 229 E CA -0.791 55.635 56.400 0.043 0.000 0.794 229 E CB 2.293 32.046 29.700 0.088 0.000 1.210 229 E HN 0.740 nan 8.360 nan 0.000 0.414 230 E N 0.247 120.463 120.200 0.026 0.000 2.331 230 E HA 0.589 4.939 4.350 -0.000 0.000 0.275 230 E C -1.441 175.175 176.600 0.027 0.000 0.895 230 E CA -0.939 55.475 56.400 0.024 0.000 0.753 230 E CB 2.108 31.827 29.700 0.032 0.000 1.216 230 E HN 0.224 nan 8.360 nan 0.000 0.434 231 S N 2.415 118.128 115.700 0.021 0.000 2.557 231 S HA 0.398 4.868 4.470 -0.000 0.000 0.291 231 S C -0.639 173.971 174.600 0.017 0.000 1.116 231 S CA -0.448 57.763 58.200 0.019 0.000 0.992 231 S CB 0.378 63.587 63.200 0.015 0.000 1.028 231 S HN 0.689 nan 8.310 nan 0.000 0.484 232 N N 2.594 121.305 118.700 0.018 0.000 2.776 232 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 232 N C 0.681 176.205 175.510 0.024 0.000 1.112 232 N CA 1.480 54.539 53.050 0.016 0.000 0.733 232 N CB -1.777 36.715 38.487 0.009 0.000 1.097 232 N HN 1.642 nan 8.380 nan 0.000 0.558 233 G N -1.878 106.949 108.800 0.045 0.000 2.160 233 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.251 233 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.251 233 G C 0.070 174.989 174.900 0.031 0.000 1.008 233 G CA 1.087 46.235 45.100 0.080 0.000 0.724 233 G HN 1.514 nan 8.290 nan 0.000 0.514 234 V N -2.891 117.026 119.914 0.006 0.000 2.914 234 V HA 0.809 4.929 4.120 -0.000 0.000 0.314 234 V C 0.794 176.872 176.094 -0.027 0.000 1.084 234 V CA -1.684 60.599 62.300 -0.028 0.000 0.963 234 V CB 2.152 33.959 31.823 -0.025 0.000 1.025 234 V HN 0.411 nan 8.190 nan 0.000 0.432 235 L N 2.393 123.587 121.223 -0.049 0.000 2.525 235 L HA 0.169 4.509 4.340 -0.000 0.000 0.278 235 L C 1.148 178.011 176.870 -0.011 0.000 1.218 235 L CA 1.319 56.137 54.840 -0.036 0.000 0.878 235 L CB 1.496 43.527 42.059 -0.047 0.000 1.127 235 L HN 1.162 nan 8.230 nan 0.000 0.492 236 T N 4.170 118.725 114.554 0.002 0.000 3.057 236 T HA 0.257 4.607 4.350 -0.000 0.000 0.254 236 T C 0.421 175.130 174.700 0.015 0.000 0.965 236 T CA 0.066 62.173 62.100 0.011 0.000 0.978 236 T CB 0.312 69.190 68.868 0.017 0.000 1.169 236 T HN 0.597 nan 8.240 nan 0.000 0.489 237 R N 0.435 120.951 120.500 0.026 0.000 2.626 237 R HA 0.680 5.020 4.340 -0.000 0.000 0.274 237 R C -1.905 174.419 176.300 0.040 0.000 1.031 237 R CA -0.605 55.506 56.100 0.018 0.000 0.898 237 R CB 2.779 33.099 30.300 0.033 0.000 1.222 237 R HN 0.054 nan 8.270 nan 0.000 0.455 238 V N 2.724 122.617 119.914 -0.035 0.000 2.495 238 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 238 V C -0.401 175.593 176.094 -0.168 0.000 1.031 238 V CA -0.788 61.490 62.300 -0.035 0.000 0.871 238 V CB 1.675 33.456 31.823 -0.068 0.000 0.988 238 V HN 0.696 nan 8.190 nan 0.000 0.432 239 H N 5.228 124.185 119.070 -0.189 0.000 2.459 239 H HA 0.657 5.213 4.556 0.000 0.000 0.332 239 H C -0.981 174.136 175.328 -0.351 0.000 1.094 239 H CA -0.461 55.433 56.048 -0.257 0.000 1.224 239 H CB 2.089 31.755 29.762 -0.160 0.000 1.449 239 H HN 0.412 nan 8.280 nan 0.000 0.484 240 L N 2.944 123.855 121.223 -0.521 0.000 2.341 240 L HA 0.574 4.914 4.340 -0.000 0.000 0.267 240 L C -0.266 176.270 176.870 -0.556 0.000 1.009 240 L CA -1.149 53.291 54.840 -0.667 0.000 0.819 240 L CB 1.993 43.327 42.059 -1.208 0.000 1.323 240 L HN 0.576 nan 8.230 nan 0.000 0.425 241 R N 0.288 120.603 120.500 -0.309 0.000 2.574 241 R HA 0.679 5.019 4.340 -0.000 0.000 0.288 241 R C -1.062 175.242 176.300 0.006 0.000 1.004 241 R CA -0.450 55.593 56.100 -0.095 0.000 0.895 241 R CB 1.561 31.838 30.300 -0.037 0.000 1.191 241 R HN 0.500 nan 8.270 nan 0.000 0.444 242 S N 0.831 116.620 115.700 0.148 0.000 2.625 242 S HA 0.131 4.601 4.470 -0.000 0.000 0.262 242 S C 0.663 175.313 174.600 0.084 0.000 1.223 242 S CA -0.269 58.028 58.200 0.161 0.000 0.993 242 S CB 1.112 64.448 63.200 0.227 0.000 1.051 242 S HN 0.731 nan 8.310 nan 0.000 0.562 243 S N 0.179 115.922 115.700 0.072 0.000 2.503 243 S HA -0.040 4.430 4.470 -0.000 0.000 0.217 243 S C 1.158 175.779 174.600 0.035 0.000 0.999 243 S CA 0.828 59.051 58.200 0.040 0.000 0.914 243 S CB -0.518 62.700 63.200 0.029 0.000 0.782 243 S HN 0.702 nan 8.310 nan 0.000 0.520 244 D N -0.318 120.110 120.400 0.045 0.000 2.305 244 D HA 0.250 4.890 4.640 -0.000 0.000 0.206 244 D C 1.377 177.699 176.300 0.036 0.000 0.974 244 D CA 1.038 55.058 54.000 0.033 0.000 0.871 244 D CB -0.485 40.333 40.800 0.031 0.000 0.947 244 D HN 0.443 nan 8.370 nan 0.000 0.516 245 G N -0.810 108.021 108.800 0.051 0.000 2.273 245 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.162 245 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.162 245 G C 0.211 175.155 174.900 0.074 0.000 1.006 245 G CA 0.028 45.158 45.100 0.050 0.000 0.704 245 G HN 0.436 nan 8.290 nan 0.000 0.487 246 S N 0.119 115.884 115.700 0.108 0.000 2.573 246 S HA 0.594 5.064 4.470 -0.000 0.000 0.277 246 S C 0.077 174.823 174.600 0.243 0.000 1.346 246 S CA 0.578 58.877 58.200 0.164 0.000 1.034 246 S CB 0.675 63.972 63.200 0.161 0.000 0.879 246 S HN 0.365 nan 8.310 nan 0.000 0.528 247 K N 2.712 123.290 120.400 0.297 0.000 2.729 247 K HA 0.327 4.647 4.320 -0.000 0.000 0.269 247 K C -1.291 175.486 176.600 0.296 0.000 1.065 247 K CA -0.395 56.022 56.287 0.217 0.000 1.000 247 K CB 0.975 33.538 32.500 0.106 0.000 1.283 247 K HN 0.724 nan 8.250 nan 0.000 0.491 248 W N 0.182 121.430 121.300 -0.087 0.000 3.060 248 W HA 0.740 5.400 4.660 0.000 0.000 0.346 248 W C -1.260 175.147 176.519 -0.186 0.000 1.194 248 W CA -0.863 56.411 57.345 -0.119 0.000 1.105 248 W CB 1.037 30.415 29.460 -0.137 0.000 1.487 248 W HN 0.095 nan 8.180 nan 0.000 0.592 249 T N 2.152 116.619 114.554 -0.146 0.000 2.881 249 T HA 0.508 4.858 4.350 -0.000 0.000 0.290 249 T C -0.818 173.787 174.700 -0.160 0.000 1.000 249 T CA -0.648 61.208 62.100 -0.407 0.000 0.978 249 T CB 1.224 69.767 68.868 -0.542 0.000 0.997 249 T HN 0.714 nan 8.240 nan 0.000 0.443 250 V N 0.746 120.544 119.914 -0.193 0.000 2.715 250 V HA 0.632 4.752 4.120 -0.000 0.000 0.310 250 V C -0.136 175.929 176.094 -0.048 0.000 1.054 250 V CA -1.191 61.084 62.300 -0.042 0.000 0.928 250 V CB 1.679 33.516 31.823 0.022 0.000 1.007 250 V HN 0.842 nan 8.190 nan 0.000 0.437 251 E N 2.394 122.593 120.200 -0.002 0.000 2.166 251 E HA 0.585 4.935 4.350 -0.000 0.000 0.279 251 E C -0.136 176.475 176.600 0.018 0.000 1.095 251 E CA 0.007 56.410 56.400 0.005 0.000 0.888 251 E CB 1.224 30.934 29.700 0.016 0.000 1.041 251 E HN 1.030 nan 8.360 nan 0.000 0.414 252 A N 3.351 126.178 122.820 0.013 0.000 2.402 252 A HA 0.265 4.585 4.320 -0.000 0.000 0.291 252 A C -0.411 177.183 177.584 0.018 0.000 1.051 252 A CA -0.920 51.131 52.037 0.024 0.000 0.716 252 A CB 0.840 19.854 19.000 0.023 0.000 1.223 252 A HN 0.656 nan 8.150 nan 0.000 0.425 253 D N 0.534 120.948 120.400 0.023 0.000 2.349 253 D HA 0.313 4.953 4.640 -0.000 0.000 0.214 253 D C 0.408 176.712 176.300 0.007 0.000 1.063 253 D CA 0.179 54.184 54.000 0.008 0.000 0.847 253 D CB 0.342 41.145 40.800 0.005 0.000 0.933 253 D HN 0.225 nan 8.370 nan 0.000 0.513 254 R N 0.033 120.557 120.500 0.040 0.000 2.522 254 R HA 0.581 4.920 4.340 -0.000 0.000 0.283 254 R C -2.313 174.060 176.300 0.121 0.000 1.074 254 R CA -0.806 55.343 56.100 0.081 0.000 0.925 254 R CB 1.328 31.698 30.300 0.117 0.000 1.205 254 R HN 0.144 nan 8.270 nan 0.000 0.436 255 L N 4.400 125.685 121.223 0.105 0.000 2.376 255 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 255 L C -1.758 175.163 176.870 0.085 0.000 0.987 255 L CA -0.814 54.061 54.840 0.059 0.000 0.828 255 L CB 1.677 43.715 42.059 -0.035 0.000 1.249 255 L HN 0.642 nan 8.230 nan 0.000 0.409 256 L N 6.855 128.119 121.223 0.068 0.000 2.301 256 L HA 0.594 4.934 4.340 -0.000 0.000 0.278 256 L C -1.029 175.788 176.870 -0.089 0.000 1.022 256 L CA -0.059 54.789 54.840 0.014 0.000 0.854 256 L CB 0.832 42.856 42.059 -0.059 0.000 1.226 256 L HN 0.532 nan 8.230 nan 0.000 0.429 257 I N 6.168 126.617 120.570 -0.203 0.000 2.325 257 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 257 I C -0.426 175.628 176.117 -0.104 0.000 1.019 257 I CA -0.262 60.914 61.300 -0.207 0.000 1.302 257 I CB 1.038 38.776 38.000 -0.436 0.000 1.401 257 I HN 0.428 nan 8.210 nan 0.000 0.485 258 L N 8.607 129.810 121.223 -0.034 0.000 2.804 258 L HA 0.247 4.587 4.340 -0.000 0.000 0.294 258 L C 0.353 177.226 176.870 0.005 0.000 1.355 258 L CA 0.162 54.993 54.840 -0.015 0.000 0.749 258 L CB 0.693 42.767 42.059 0.026 0.000 1.103 258 L HN 0.540 nan 8.230 nan 0.000 0.542 259 I N -1.737 118.839 120.570 0.009 0.000 3.891 259 I HA 0.662 4.832 4.170 -0.000 0.000 0.331 259 I C 0.557 176.686 176.117 0.020 0.000 1.406 259 I CA 0.125 61.453 61.300 0.046 0.000 1.139 259 I CB -0.317 37.735 38.000 0.086 0.000 1.056 259 I HN 0.365 nan 8.210 nan 0.000 0.399 260 G N 1.421 110.181 108.800 -0.067 0.000 2.497 260 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 260 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 260 G C -1.353 173.441 174.900 -0.177 0.000 1.288 260 G CA -0.918 44.141 45.100 -0.068 0.000 0.899 260 G HN 0.172 nan 8.290 nan 0.000 0.608 261 F N 1.288 121.286 119.950 0.081 0.000 2.421 261 F HA 0.625 5.152 4.527 -0.000 0.000 0.337 261 F C 1.034 176.965 175.800 0.220 0.000 1.105 261 F CA -0.332 57.742 58.000 0.123 0.000 1.049 261 F CB 2.106 41.118 39.000 0.020 0.000 1.139 261 F HN 0.596 nan 8.300 nan 0.000 0.479 262 K N 0.967 121.617 120.400 0.417 0.000 2.182 262 K HA 0.607 4.927 4.320 -0.000 0.000 0.262 262 K C -0.650 176.112 176.600 0.269 0.000 0.957 262 K CA -0.770 55.697 56.287 0.301 0.000 0.842 262 K CB 1.921 34.513 32.500 0.153 0.000 1.099 262 K HN 0.460 nan 8.250 nan 0.000 0.438 263 S N 1.869 117.630 115.700 0.102 0.000 2.513 263 S HA 0.114 4.584 4.470 -0.000 0.000 0.276 263 S C -0.668 173.844 174.600 -0.147 0.000 1.254 263 S CA -0.728 57.319 58.200 -0.255 0.000 1.053 263 S CB -0.087 62.892 63.200 -0.369 0.000 0.958 263 S HN 0.758 nan 8.310 nan 0.000 0.491 264 N N 5.497 124.092 118.700 -0.176 0.000 2.576 264 N HA 0.226 4.966 4.740 -0.000 0.000 0.269 264 N C 0.495 175.920 175.510 -0.142 0.000 1.058 264 N CA -0.357 52.625 53.050 -0.113 0.000 0.860 264 N CB 0.659 39.110 38.487 -0.060 0.000 1.249 264 N HN 0.566 nan 8.380 nan 0.000 0.525 265 L N 3.451 124.591 121.223 -0.139 0.000 2.313 265 L HA 0.074 4.414 4.340 -0.000 0.000 0.214 265 L C 2.110 178.893 176.870 -0.144 0.000 1.119 265 L CA 1.206 55.953 54.840 -0.155 0.000 0.809 265 L CB -0.509 41.467 42.059 -0.139 0.000 0.933 265 L HN 0.816 nan 8.230 nan 0.000 0.449 266 G N 1.847 110.587 108.800 -0.101 0.000 3.376 266 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.310 266 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.310 266 G C -0.572 174.278 174.900 -0.083 0.000 1.137 266 G CA 1.447 46.503 45.100 -0.073 0.000 1.061 266 G HN 0.340 nan 8.290 nan 0.000 1.152 267 P HA -0.058 nan 4.420 nan 0.000 0.216 267 P C 2.145 179.286 177.300 -0.265 0.000 1.153 267 P CA 1.490 64.547 63.100 -0.072 0.000 0.858 267 P CB -0.280 31.399 31.700 -0.035 0.000 0.789 268 L N -1.256 119.658 121.223 -0.515 0.000 2.313 268 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 268 L C 2.571 179.194 176.870 -0.412 0.000 1.119 268 L CA 0.989 55.264 54.840 -0.942 0.000 0.809 268 L CB -1.080 40.469 42.059 -0.851 0.000 0.933 268 L HN -0.078 nan 8.230 nan 0.000 0.449 269 A N 0.331 123.028 122.820 -0.204 0.000 2.121 269 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 269 A C 2.199 179.795 177.584 0.021 0.000 1.154 269 A CA 0.975 52.970 52.037 -0.071 0.000 0.679 269 A CB -0.316 18.646 19.000 -0.063 0.000 0.795 269 A HN 0.353 nan 8.150 nan 0.000 0.458 270 R N -1.937 118.598 120.500 0.059 0.000 2.359 270 R HA 0.057 4.397 4.340 -0.000 0.000 0.231 270 R C -0.580 175.918 176.300 0.330 0.000 0.913 270 R CA -0.525 55.669 56.100 0.157 0.000 1.075 270 R CB 0.155 30.538 30.300 0.137 0.000 1.087 270 R HN 0.516 nan 8.270 nan 0.000 0.515 271 W N 1.191 122.530 121.300 0.065 0.000 2.129 271 W HA 0.083 4.743 4.660 -0.000 0.000 0.349 271 W C 0.500 177.073 176.519 0.090 0.000 1.279 271 W CA -0.824 56.582 57.345 0.102 0.000 1.306 271 W CB 0.263 29.832 29.460 0.182 0.000 1.140 271 W HN -0.098 nan 8.180 nan 0.000 0.613 272 D N 2.562 123.134 120.400 0.287 0.000 2.896 272 D HA 0.241 4.881 4.640 -0.000 0.000 0.240 272 D C -0.544 175.875 176.300 0.199 0.000 1.193 272 D CA 0.324 54.432 54.000 0.179 0.000 0.983 272 D CB -0.455 40.400 40.800 0.093 0.000 1.074 272 D HN 0.030 nan 8.370 nan 0.000 0.496 273 L N 0.391 121.745 121.223 0.219 0.000 2.431 273 L HA 0.294 4.634 4.340 -0.000 0.000 0.266 273 L C 0.211 177.164 176.870 0.138 0.000 0.978 273 L CA -1.183 53.768 54.840 0.185 0.000 0.822 273 L CB 2.485 44.684 42.059 0.235 0.000 1.310 273 L HN -0.194 nan 8.230 nan 0.000 0.409 274 E N 2.430 122.697 120.200 0.111 0.000 2.415 274 E HA 0.332 4.682 4.350 -0.000 0.000 0.263 274 E C -1.350 175.312 176.600 0.104 0.000 0.995 274 E CA 0.368 56.827 56.400 0.098 0.000 0.915 274 E CB 0.564 30.317 29.700 0.088 0.000 0.951 274 E HN 0.363 nan 8.360 nan 0.000 0.449 275 L N 4.607 125.884 121.223 0.090 0.000 2.342 275 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 275 L C -0.888 176.043 176.870 0.102 0.000 1.008 275 L CA -1.136 53.750 54.840 0.078 0.000 0.818 275 L CB 1.389 43.467 42.059 0.031 0.000 1.296 275 L HN 0.619 nan 8.230 nan 0.000 0.427 276 Y N 2.136 122.376 120.300 -0.101 0.000 2.447 276 Y HA 0.235 4.785 4.550 -0.000 0.000 0.325 276 Y C -0.197 175.562 175.900 -0.235 0.000 0.976 276 Y CA -0.576 57.382 58.100 -0.236 0.000 1.280 276 Y CB 0.702 38.842 38.460 -0.533 0.000 1.104 276 Y HN 0.693 nan 8.280 nan 0.000 0.486 277 E N 5.575 125.488 120.200 -0.478 0.000 2.273 277 E HA -0.380 3.970 4.350 -0.000 0.000 0.177 277 E C -0.022 176.427 176.600 -0.252 0.000 1.511 277 E CA 0.791 56.933 56.400 -0.431 0.000 0.675 277 E CB -0.876 28.427 29.700 -0.662 0.000 1.094 277 E HN 0.941 nan 8.360 nan 0.000 0.348 278 N N -3.459 115.152 118.700 -0.149 0.000 2.900 278 N HA -0.247 4.493 4.740 -0.000 0.000 0.240 278 N C -0.287 175.185 175.510 -0.064 0.000 0.953 278 N CA 1.627 54.618 53.050 -0.097 0.000 0.950 278 N CB -1.041 37.385 38.487 -0.102 0.000 1.102 278 N HN 0.535 nan 8.380 nan 0.000 0.593 279 A N 0.566 123.362 122.820 -0.041 0.000 2.317 279 A HA 0.700 5.020 4.320 -0.000 0.000 0.327 279 A C 0.369 178.010 177.584 0.095 0.000 1.178 279 A CA -0.530 51.531 52.037 0.040 0.000 0.817 279 A CB 0.851 19.913 19.000 0.104 0.000 1.189 279 A HN 0.183 nan 8.150 nan 0.000 0.489 280 L N 2.627 123.907 121.223 0.096 0.000 2.410 280 L HA 0.157 4.497 4.340 -0.000 0.000 0.273 280 L C 0.125 177.101 176.870 0.178 0.000 1.144 280 L CA -0.290 54.620 54.840 0.116 0.000 0.863 280 L CB 0.898 43.008 42.059 0.086 0.000 1.140 280 L HN 0.459 nan 8.230 nan 0.000 0.463 281 V N 5.275 125.301 119.914 0.187 0.000 2.637 281 V HA 0.190 4.310 4.120 -0.000 0.000 0.296 281 V C 0.275 176.458 176.094 0.149 0.000 1.046 281 V CA 0.101 62.536 62.300 0.224 0.000 1.066 281 V CB 1.660 33.600 31.823 0.196 0.000 0.968 281 V HN 0.458 nan 8.190 nan 0.000 0.483 282 V N 4.523 124.525 119.914 0.147 0.000 3.078 282 V HA 0.517 4.637 4.120 -0.000 0.000 0.311 282 V C -0.694 175.429 176.094 0.048 0.000 1.138 282 V CA -0.723 61.636 62.300 0.098 0.000 1.007 282 V CB 2.557 34.469 31.823 0.149 0.000 1.045 282 V HN 1.069 nan 8.190 nan 0.000 0.432 283 D N 0.893 121.287 120.400 -0.011 0.000 2.564 283 D HA 0.226 4.866 4.640 -0.000 0.000 0.273 283 D C 1.297 177.494 176.300 -0.172 0.000 1.192 283 D CA 0.327 54.282 54.000 -0.075 0.000 1.080 283 D CB 0.696 41.454 40.800 -0.071 0.000 1.160 283 D HN 0.465 nan 8.370 nan 0.000 0.607 284 S N -1.507 114.023 115.700 -0.283 0.000 2.442 284 S HA -0.216 4.254 4.470 -0.000 0.000 0.236 284 S C 0.886 175.188 174.600 -0.496 0.000 1.007 284 S CA 1.035 58.976 58.200 -0.432 0.000 0.965 284 S CB -0.937 61.963 63.200 -0.499 0.000 0.773 284 S HN 0.598 nan 8.310 nan 0.000 0.504 285 H N 0.469 119.429 119.070 -0.184 0.000 2.542 285 H HA 0.409 4.965 4.556 -0.000 0.000 0.283 285 H C 0.334 175.663 175.328 0.001 0.000 1.059 285 H CA 0.066 56.007 56.048 -0.179 0.000 1.162 285 H CB 0.285 29.717 29.762 -0.550 0.000 1.539 285 H HN 0.096 nan 8.280 nan 0.000 0.543 286 M N -0.373 119.263 119.600 0.059 0.000 2.899 286 M HA -0.239 4.241 4.480 -0.000 0.000 0.195 286 M C 0.062 176.493 176.300 0.218 0.000 0.603 286 M CA 0.768 56.153 55.300 0.143 0.000 0.712 286 M CB -1.958 30.740 32.600 0.163 0.000 2.569 286 M HN 0.342 nan 8.290 nan 0.000 0.406 287 K N 2.160 122.604 120.400 0.075 0.000 2.234 287 K HA 0.405 4.725 4.320 -0.000 0.000 0.282 287 K C 0.923 177.441 176.600 -0.137 0.000 1.039 287 K CA 0.408 56.554 56.287 -0.234 0.000 0.928 287 K CB 1.289 33.587 32.500 -0.338 0.000 1.039 287 K HN 0.333 nan 8.250 nan 0.000 0.470 288 T N 0.378 114.832 114.554 -0.165 0.000 2.689 288 T HA 0.041 4.391 4.350 -0.000 0.000 0.308 288 T C 1.295 175.950 174.700 -0.075 0.000 1.021 288 T CA -0.229 61.830 62.100 -0.068 0.000 0.973 288 T CB 0.899 69.744 68.868 -0.038 0.000 1.113 288 T HN 0.485 nan 8.240 nan 0.000 0.522 289 S N -0.502 115.188 115.700 -0.017 0.000 2.382 289 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 289 S C 0.920 175.509 174.600 -0.018 0.000 1.027 289 S CA 0.505 58.702 58.200 -0.004 0.000 0.991 289 S CB -0.408 62.810 63.200 0.029 0.000 0.823 289 S HN 0.583 nan 8.310 nan 0.000 0.469 290 V N 4.043 123.945 119.914 -0.020 0.000 2.446 290 V HA 0.077 4.197 4.120 -0.000 0.000 0.276 290 V C -0.142 175.884 176.094 -0.113 0.000 1.030 290 V CA -0.496 61.798 62.300 -0.010 0.000 1.033 290 V CB 0.258 32.118 31.823 0.063 0.000 0.993 290 V HN 0.266 nan 8.190 nan 0.000 0.477 291 D N 4.283 124.626 120.400 -0.093 0.000 2.488 291 D HA 0.329 4.969 4.640 -0.000 0.000 0.238 291 D C 1.257 177.241 176.300 -0.526 0.000 1.138 291 D CA 1.524 55.395 54.000 -0.214 0.000 0.873 291 D CB 1.095 41.906 40.800 0.018 0.000 1.183 291 D HN 0.900 nan 8.370 nan 0.000 0.458 292 G N 1.218 109.497 108.800 -0.868 0.000 2.199 292 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 292 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 292 G C 0.081 174.640 174.900 -0.568 0.000 0.982 292 G CA 0.148 44.670 45.100 -0.964 0.000 0.632 292 G HN 0.479 nan 8.290 nan 0.000 0.529 293 L N 1.419 122.300 121.223 -0.571 0.000 2.276 293 L HA 0.815 5.155 4.340 -0.000 0.000 0.286 293 L C -0.570 176.005 176.870 -0.491 0.000 1.024 293 L CA -1.774 52.759 54.840 -0.513 0.000 0.826 293 L CB 0.470 42.289 42.059 -0.400 0.000 1.211 293 L HN 0.138 nan 8.230 nan 0.000 0.422 294 Y N 3.276 123.468 120.300 -0.180 0.000 2.528 294 Y HA 0.848 5.398 4.550 0.000 0.000 0.335 294 Y C 0.240 176.114 175.900 -0.044 0.000 1.093 294 Y CA -0.559 57.493 58.100 -0.078 0.000 1.134 294 Y CB 2.057 40.483 38.460 -0.057 0.000 1.253 294 Y HN 0.668 nan 8.280 nan 0.000 0.478 295 A N 0.943 123.859 122.820 0.161 0.000 2.449 295 A HA 0.967 5.287 4.320 -0.000 0.000 0.302 295 A C -1.441 176.227 177.584 0.140 0.000 1.048 295 A CA -0.282 51.826 52.037 0.118 0.000 0.708 295 A CB 1.257 20.311 19.000 0.091 0.000 1.274 295 A HN 1.017 nan 8.150 nan 0.000 0.410 296 A N 0.463 123.353 122.820 0.117 0.000 2.606 296 A HA 1.001 5.321 4.320 -0.000 0.000 0.293 296 A C 0.398 178.049 177.584 0.113 0.000 1.082 296 A CA 0.313 52.429 52.037 0.131 0.000 0.685 296 A CB 0.701 19.774 19.000 0.121 0.000 1.284 296 A HN 2.919 nan 8.150 nan 0.000 0.408 297 G N 0.713 109.589 108.800 0.127 0.000 2.527 297 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.227 297 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.227 297 G C 0.224 175.171 174.900 0.079 0.000 1.291 297 G CA 0.768 45.928 45.100 0.101 0.000 0.904 297 G HN 0.869 nan 8.290 nan 0.000 0.577 298 D N -0.459 119.977 120.400 0.059 0.000 2.218 298 D HA -0.003 4.637 4.640 -0.000 0.000 0.204 298 D C 2.336 178.655 176.300 0.033 0.000 0.976 298 D CA 1.140 55.165 54.000 0.042 0.000 0.853 298 D CB -0.022 40.799 40.800 0.036 0.000 0.939 298 D HN 0.370 nan 8.370 nan 0.000 0.481 299 I N 0.106 120.694 120.570 0.031 0.000 2.830 299 I HA 0.041 4.211 4.170 -0.000 0.000 0.263 299 I C 0.450 176.608 176.117 0.068 0.000 1.230 299 I CA 0.151 61.465 61.300 0.023 0.000 1.480 299 I CB -0.332 37.665 38.000 -0.004 0.000 1.095 299 I HN -0.163 nan 8.210 nan 0.000 0.455 300 A N -0.231 122.646 122.820 0.095 0.000 2.301 300 A HA 0.416 4.736 4.320 -0.000 0.000 0.298 300 A C -1.189 176.476 177.584 0.135 0.000 1.185 300 A CA -0.277 51.844 52.037 0.140 0.000 0.830 300 A CB -0.002 19.109 19.000 0.186 0.000 1.112 300 A HN 0.307 nan 8.150 nan 0.000 0.508 301 Y N 2.999 123.328 120.300 0.049 0.000 2.376 301 Y HA 0.622 5.171 4.550 -0.000 0.000 0.340 301 Y C -1.182 174.746 175.900 0.047 0.000 0.965 301 Y CA -0.972 57.111 58.100 -0.027 0.000 1.078 301 Y CB 1.473 39.979 38.460 0.077 0.000 1.193 301 Y HN 0.748 nan 8.280 nan 0.000 0.452 302 Y N 3.320 123.062 120.300 -0.930 0.000 2.571 302 Y HA 0.723 5.273 4.550 -0.000 0.000 0.341 302 Y C -3.132 172.177 175.900 -0.984 0.000 1.076 302 Y CA -3.587 54.045 58.100 -0.779 0.000 1.029 302 Y CB 0.823 39.086 38.460 -0.329 0.000 1.308 302 Y HN 0.416 nan 8.280 nan 0.000 0.461 303 P HA 0.141 nan 4.420 nan 0.000 0.260 303 P C 0.841 178.074 177.300 -0.111 0.000 1.172 303 P CA 2.559 65.515 63.100 -0.240 0.000 0.760 303 P CB 0.502 32.168 31.700 -0.058 0.000 0.773 304 G N 1.778 110.514 108.800 -0.107 0.000 2.175 304 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 304 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 304 G C 0.276 175.103 174.900 -0.121 0.000 0.982 304 G CA 0.091 45.169 45.100 -0.036 0.000 0.641 304 G HN 0.705 nan 8.290 nan 0.000 0.527 305 K N 0.603 120.730 120.400 -0.456 0.000 2.491 305 K HA 0.392 4.712 4.320 -0.000 0.000 0.279 305 K C 0.031 176.523 176.600 -0.180 0.000 1.026 305 K CA -0.039 55.885 56.287 -0.606 0.000 1.070 305 K CB 0.092 32.037 32.500 -0.924 0.000 0.887 305 K HN 0.087 nan 8.250 nan 0.000 0.481 306 L N 5.159 126.328 121.223 -0.090 0.000 2.296 306 L HA 0.335 4.675 4.340 -0.000 0.000 0.286 306 L C -0.038 176.831 176.870 -0.002 0.000 1.023 306 L CA -0.048 54.784 54.840 -0.013 0.000 0.812 306 L CB 1.572 43.642 42.059 0.019 0.000 1.223 306 L HN 0.643 nan 8.230 nan 0.000 0.421 307 K N 6.151 126.557 120.400 0.010 0.000 2.187 307 K HA 0.401 4.721 4.320 -0.000 0.000 0.242 307 K C -0.449 176.171 176.600 0.032 0.000 1.179 307 K CA 0.073 56.373 56.287 0.022 0.000 1.097 307 K CB -0.125 32.388 32.500 0.022 0.000 1.634 307 K HN 0.560 nan 8.250 nan 0.000 0.335 308 I N -2.794 117.800 120.570 0.040 0.000 3.264 308 I HA 0.332 4.502 4.170 -0.000 0.000 0.315 308 I C 0.948 177.095 176.117 0.050 0.000 1.154 308 I CA -1.132 60.194 61.300 0.044 0.000 0.962 308 I CB 1.230 39.253 38.000 0.039 0.000 1.265 308 I HN 0.056 nan 8.210 nan 0.000 0.463 309 I N 0.336 120.932 120.570 0.043 0.000 2.113 309 I HA -0.233 3.937 4.170 -0.000 0.000 0.238 309 I C 2.471 178.598 176.117 0.015 0.000 1.070 309 I CA 1.702 63.017 61.300 0.025 0.000 1.332 309 I CB -0.393 37.605 38.000 -0.003 0.000 1.044 309 I HN 0.796 nan 8.210 nan 0.000 0.402 310 Q N 0.614 120.422 119.800 0.014 0.000 2.096 310 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 310 Q C 2.213 178.241 176.000 0.047 0.000 0.993 310 Q CA 2.631 58.444 55.803 0.016 0.000 0.862 310 Q CB -0.517 28.240 28.738 0.031 0.000 0.915 310 Q HN 0.377 nan 8.270 nan 0.000 0.416 311 T N -1.180 113.414 114.554 0.068 0.000 2.821 311 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 311 T C 1.455 176.232 174.700 0.128 0.000 1.046 311 T CA 1.156 63.319 62.100 0.104 0.000 1.139 311 T CB -0.571 68.358 68.868 0.101 0.000 0.871 311 T HN 0.586 nan 8.240 nan 0.000 0.454 312 G N 0.882 109.747 108.800 0.109 0.000 2.422 312 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.218 312 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.218 312 G C 1.476 176.472 174.900 0.160 0.000 1.140 312 G CA 0.335 45.512 45.100 0.128 0.000 0.775 312 G HN 0.437 nan 8.290 nan 0.000 0.545 313 L N 1.467 122.768 121.223 0.130 0.000 2.027 313 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 313 L C 3.271 180.354 176.870 0.355 0.000 1.074 313 L CA 1.624 56.577 54.840 0.188 0.000 0.745 313 L CB -0.457 41.518 42.059 -0.140 0.000 0.898 313 L HN 0.397 nan 8.230 nan 0.000 0.433 314 S N -1.006 114.827 115.700 0.222 0.000 2.428 314 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 314 S C 1.686 176.386 174.600 0.167 0.000 1.014 314 S CA 0.686 59.016 58.200 0.216 0.000 0.957 314 S CB -0.238 63.049 63.200 0.146 0.000 0.784 314 S HN 0.421 nan 8.310 nan 0.000 0.499 315 E N 1.813 122.108 120.200 0.159 0.000 2.072 315 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 315 E C 2.392 179.062 176.600 0.116 0.000 0.985 315 E CA 1.035 57.512 56.400 0.128 0.000 0.801 315 E CB -0.422 29.381 29.700 0.172 0.000 0.750 315 E HN 0.703 nan 8.360 nan 0.000 0.452 316 A N 0.676 123.590 122.820 0.157 0.000 1.902 316 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 316 A C 2.349 179.944 177.584 0.018 0.000 1.181 316 A CA 1.929 54.032 52.037 0.111 0.000 0.623 316 A CB -0.889 18.235 19.000 0.206 0.000 0.818 316 A HN 0.195 nan 8.150 nan 0.000 0.443 317 T N 0.023 114.614 114.554 0.063 0.000 2.746 317 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 317 T C 1.931 176.623 174.700 -0.012 0.000 1.039 317 T CA 1.877 63.972 62.100 -0.009 0.000 1.142 317 T CB -0.302 68.630 68.868 0.106 0.000 0.866 317 T HN 0.456 nan 8.240 nan 0.000 0.444 318 M N 0.801 120.417 119.600 0.027 0.000 2.175 318 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 318 M C 2.767 179.065 176.300 -0.003 0.000 1.063 318 M CA 1.320 56.636 55.300 0.026 0.000 1.119 318 M CB -0.364 32.253 32.600 0.028 0.000 1.377 318 M HN 0.294 nan 8.290 nan 0.000 0.415 319 A N -0.250 122.547 122.820 -0.038 0.000 1.898 319 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 319 A C 2.223 179.577 177.584 -0.383 0.000 1.181 319 A CA 1.530 53.465 52.037 -0.171 0.000 0.620 319 A CB -0.933 18.027 19.000 -0.067 0.000 0.819 319 A HN 0.281 nan 8.150 nan 0.000 0.442 320 V N 0.295 120.062 119.914 -0.245 0.000 2.358 320 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 320 V C 2.661 178.616 176.094 -0.232 0.000 1.047 320 V CA 2.311 64.455 62.300 -0.261 0.000 1.035 320 V CB -0.862 30.828 31.823 -0.223 0.000 0.658 320 V HN 0.717 nan 8.190 nan 0.000 0.452 321 R N 0.135 120.539 120.500 -0.159 0.000 2.080 321 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 321 R C 2.414 178.651 176.300 -0.104 0.000 1.137 321 R CA 2.227 58.261 56.100 -0.110 0.000 0.943 321 R CB -1.015 29.259 30.300 -0.045 0.000 0.846 321 R HN 0.647 nan 8.270 nan 0.000 0.431 322 H N -0.070 118.891 119.070 -0.182 0.000 2.428 322 H HA -0.020 4.536 4.556 -0.000 0.000 0.296 322 H C 1.726 176.955 175.328 -0.166 0.000 1.062 322 H CA 1.628 57.577 56.048 -0.165 0.000 1.350 322 H CB 0.069 29.779 29.762 -0.087 0.000 1.403 322 H HN 0.493 nan 8.280 nan 0.000 0.533 323 S N 0.507 115.980 115.700 -0.379 0.000 2.440 323 S HA -0.106 4.364 4.470 -0.000 0.000 0.238 323 S C 2.289 176.826 174.600 -0.104 0.000 1.010 323 S CA 0.754 58.763 58.200 -0.319 0.000 0.972 323 S CB -0.728 62.164 63.200 -0.514 0.000 0.774 323 S HN 0.402 nan 8.310 nan 0.000 0.501 324 L N 2.170 123.296 121.223 -0.161 0.000 2.131 324 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 324 L C 3.084 179.886 176.870 -0.113 0.000 1.092 324 L CA 1.471 56.237 54.840 -0.123 0.000 0.759 324 L CB -0.941 41.035 42.059 -0.138 0.000 0.903 324 L HN 0.616 nan 8.230 nan 0.000 0.435 325 S N -1.437 114.152 115.700 -0.185 0.000 2.447 325 S HA -0.224 4.246 4.470 -0.000 0.000 0.233 325 S C 1.855 176.421 174.600 -0.057 0.000 1.006 325 S CA 0.729 58.821 58.200 -0.180 0.000 0.957 325 S CB -0.467 62.518 63.200 -0.357 0.000 0.773 325 S HN 0.516 nan 8.310 nan 0.000 0.507 326 Y N 1.164 121.412 120.300 -0.087 0.000 2.441 326 Y HA 0.384 4.934 4.550 -0.000 0.000 0.288 326 Y C 1.836 177.753 175.900 0.028 0.000 1.118 326 Y CA 0.249 58.360 58.100 0.019 0.000 1.215 326 Y CB -0.045 38.496 38.460 0.135 0.000 1.118 326 Y HN 0.176 nan 8.280 nan 0.000 0.547 327 I N 0.374 121.025 120.570 0.136 0.000 2.202 327 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 327 I C 0.370 176.462 176.117 -0.042 0.000 1.091 327 I CA 1.554 62.890 61.300 0.060 0.000 1.368 327 I CB -0.112 37.916 38.000 0.047 0.000 1.058 327 I HN -0.020 nan 8.210 nan 0.000 0.410 328 K N 1.714 122.078 120.400 -0.060 0.000 2.606 328 K HA 0.293 4.613 4.320 -0.000 0.000 0.196 328 K C -2.449 174.098 176.600 -0.089 0.000 1.048 328 K CA -1.693 54.549 56.287 -0.075 0.000 1.017 328 K CB 0.732 33.192 32.500 -0.067 0.000 1.413 328 K HN -0.010 nan 8.250 nan 0.000 0.568 329 P HA 0.022 nan 4.420 nan 0.000 0.271 329 P C 0.793 178.045 177.300 -0.080 0.000 1.216 329 P CA 0.629 63.664 63.100 -0.108 0.000 0.776 329 P CB 1.334 32.948 31.700 -0.143 0.000 0.881 330 G N 1.704 110.464 108.800 -0.068 0.000 2.304 330 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 330 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 330 G C 0.240 175.109 174.900 -0.052 0.000 1.014 330 G CA 0.285 45.353 45.100 -0.053 0.000 0.619 330 G HN 0.696 nan 8.290 nan 0.000 0.525 331 E N 1.351 121.516 120.200 -0.059 0.000 2.324 331 E HA 0.323 4.673 4.350 -0.000 0.000 0.271 331 E C 0.673 177.238 176.600 -0.058 0.000 1.028 331 E CA -0.543 55.823 56.400 -0.056 0.000 0.890 331 E CB 0.350 30.015 29.700 -0.060 0.000 1.004 331 E HN 0.216 nan 8.360 nan 0.000 0.431 332 K N 6.950 127.320 120.400 -0.051 0.000 2.412 332 K HA 0.032 4.352 4.320 -0.000 0.000 0.284 332 K C -0.033 176.532 176.600 -0.058 0.000 1.046 332 K CA -0.370 55.887 56.287 -0.050 0.000 0.999 332 K CB 0.176 32.651 32.500 -0.042 0.000 0.941 332 K HN 0.527 nan 8.250 nan 0.000 0.474 333 I N 2.182 122.714 120.570 -0.065 0.000 2.371 333 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 333 I C -0.189 175.884 176.117 -0.074 0.000 1.028 333 I CA -0.631 60.624 61.300 -0.074 0.000 1.345 333 I CB 0.662 38.612 38.000 -0.083 0.000 1.407 333 I HN 0.478 nan 8.210 nan 0.000 0.501 334 R N 5.291 125.744 120.500 -0.079 0.000 2.204 334 R HA 0.259 4.599 4.340 -0.000 0.000 0.341 334 R C -0.359 175.875 176.300 -0.110 0.000 1.035 334 R CA -0.137 55.913 56.100 -0.083 0.000 0.887 334 R CB -0.135 30.124 30.300 -0.069 0.000 1.114 334 R HN 0.570 nan 8.270 nan 0.000 0.473 335 N N 4.529 123.150 118.700 -0.132 0.000 2.744 335 N HA 0.039 4.779 4.740 -0.000 0.000 0.290 335 N C -0.842 174.497 175.510 -0.285 0.000 1.206 335 N CA 0.226 53.155 53.050 -0.202 0.000 1.119 335 N CB 0.236 38.600 38.487 -0.205 0.000 1.449 335 N HN 0.281 nan 8.380 nan 0.000 0.514 336 V N 2.040 121.818 119.914 -0.227 0.000 2.617 336 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 336 V C 0.501 176.453 176.094 -0.238 0.000 1.048 336 V CA -0.819 61.356 62.300 -0.208 0.000 0.964 336 V CB 0.608 32.386 31.823 -0.076 0.000 1.004 336 V HN 0.144 nan 8.190 nan 0.000 0.466 337 F N 1.609 121.565 119.950 0.010 0.000 2.382 337 F HA 0.265 4.792 4.527 -0.000 0.000 0.331 337 F C 1.936 177.752 175.800 0.026 0.000 1.121 337 F CA 0.339 58.351 58.000 0.021 0.000 1.183 337 F CB 1.222 40.237 39.000 0.026 0.000 1.207 337 F HN 0.674 nan 8.300 nan 0.000 0.555 338 S N 0.214 116.069 115.700 0.257 0.000 2.374 338 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 338 S C 2.119 176.809 174.600 0.150 0.000 1.037 338 S CA 1.551 59.853 58.200 0.171 0.000 1.024 338 S CB -1.095 62.221 63.200 0.193 0.000 0.861 338 S HN 0.732 nan 8.310 nan 0.000 0.456 339 S N 1.854 117.645 115.700 0.153 0.000 2.359 339 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 339 S C 1.899 176.559 174.600 0.099 0.000 1.035 339 S CA 1.385 59.647 58.200 0.103 0.000 1.018 339 S CB -1.246 61.993 63.200 0.065 0.000 0.876 339 S HN 0.450 nan 8.310 nan 0.000 0.448 340 V N 2.621 122.615 119.914 0.134 0.000 2.379 340 V HA -0.069 4.051 4.120 -0.000 0.000 0.245 340 V C 2.734 178.873 176.094 0.075 0.000 1.044 340 V CA 1.930 64.294 62.300 0.106 0.000 1.036 340 V CB -0.788 31.119 31.823 0.140 0.000 0.664 340 V HN 0.544 nan 8.190 nan 0.000 0.453 341 K N -0.260 120.187 120.400 0.077 0.000 2.097 341 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 341 K C 2.045 178.674 176.600 0.049 0.000 1.049 341 K CA 1.385 57.700 56.287 0.047 0.000 0.933 341 K CB -0.064 32.458 32.500 0.036 0.000 0.717 341 K HN 0.269 nan 8.250 nan 0.000 0.442 342 M N -0.103 119.535 119.600 0.065 0.000 2.558 342 M HA 0.033 4.513 4.480 -0.000 0.000 0.255 342 M C 2.033 178.359 176.300 0.045 0.000 1.113 342 M CA 0.612 55.948 55.300 0.060 0.000 1.097 342 M CB -0.218 32.428 32.600 0.077 0.000 1.426 342 M HN 0.196 nan 8.290 nan 0.000 0.488 343 A N 0.240 123.086 122.820 0.044 0.000 1.935 343 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 343 A C 2.228 179.828 177.584 0.026 0.000 1.178 343 A CA 1.193 53.250 52.037 0.033 0.000 0.640 343 A CB -0.219 18.802 19.000 0.035 0.000 0.825 343 A HN 0.238 nan 8.150 nan 0.000 0.447 344 K N 0.375 120.792 120.400 0.027 0.000 2.147 344 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 344 K C 1.535 178.145 176.600 0.016 0.000 1.049 344 K CA 1.615 57.913 56.287 0.019 0.000 0.936 344 K CB -0.131 32.379 32.500 0.017 0.000 0.722 344 K HN 0.639 nan 8.250 nan 0.000 0.446 345 E N -0.933 119.279 120.200 0.020 0.000 2.479 345 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 345 E C 1.784 178.394 176.600 0.016 0.000 1.049 345 E CA 0.557 56.968 56.400 0.018 0.000 0.870 345 E CB 0.379 30.093 29.700 0.025 0.000 0.944 345 E HN 0.285 nan 8.360 nan 0.000 0.492 346 K N 1.101 121.511 120.400 0.016 0.000 2.211 346 K HA 0.048 4.368 4.320 -0.000 0.000 0.201 346 K C 2.129 178.734 176.600 0.009 0.000 1.052 346 K CA 1.259 57.553 56.287 0.012 0.000 0.973 346 K CB -0.852 31.656 32.500 0.013 0.000 0.766 346 K HN 0.136 nan 8.250 nan 0.000 0.466 347 K N 0.847 121.253 120.400 0.010 0.000 2.001 347 K HA 0.499 4.819 4.320 -0.000 0.000 0.208 347 K C 2.027 178.630 176.600 0.006 0.000 1.048 347 K CA 1.001 57.292 56.287 0.008 0.000 0.932 347 K CB -1.219 31.286 32.500 0.009 0.000 0.715 347 K HN 0.867 nan 8.250 nan 0.000 0.437 348 A N 0.000 122.824 122.820 0.007 0.000 2.254 348 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 348 A CA 0.000 52.040 52.037 0.005 0.000 0.836 348 A CB 0.000 19.003 19.000 0.005 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486