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 3eex_1_B DATA FIRST_RESID 27 DATA SEQUENCE KNSVSVDLPG SMKVLVSKSS NADGKYDLIA TVDALELSGT SDKNNGSGVL DATA SEQUENCE EGVKADASKV KLTISDDLGQ TTLEVFKSDG STLVSKKVTS KDKSSTFELF DATA SEQUENCE NEKGELSFKL ITRADKSSTF ELFNEKGELS FKLITRADKS STFELFNEKG DATA SEQUENCE ELSFKLITRA DKSSTFELFN EKGELSFKLI TRADGTRLEY TGIKSDGSGK DATA SEQUENCE AKEVLKGYVL EGTLTAEKTT LVVKEGTVTL SKNISKSGEV SVELNDTDSS DATA SEQUENCE AATKKTAAWN SGTSTLTITV NSKKTKDLVF TSSNTITVQQ YDSNGTSLEG DATA SEQUENCE SAVEITKLDE IKNALK 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.611 176.600 0.018 0.000 0.988 27 K CA 0.000 56.298 56.287 0.018 0.000 0.838 27 K CB 0.000 32.508 32.500 0.014 0.000 1.064 28 N N 1.543 120.255 118.700 0.021 0.000 2.295 28 N HA 0.544 5.288 4.740 0.008 0.000 0.293 28 N C -1.000 174.525 175.510 0.026 0.000 1.040 28 N CA 0.176 53.238 53.050 0.021 0.000 0.840 28 N CB 1.853 40.351 38.487 0.018 0.000 1.468 28 N HN 0.101 nan 8.380 nan 0.000 0.478 29 S N 0.282 115.996 115.700 0.022 0.000 2.690 29 S HA 0.323 4.798 4.470 0.008 0.000 0.264 29 S C -1.808 172.801 174.600 0.015 0.000 1.040 29 S CA -0.941 57.273 58.200 0.023 0.000 0.869 29 S CB 0.221 63.441 63.200 0.034 0.000 1.132 29 S HN 0.656 nan 8.310 nan 0.000 0.474 30 V N 0.982 120.901 119.914 0.009 0.000 2.612 30 V HA 0.789 4.913 4.120 0.008 0.000 0.301 30 V C 0.006 176.102 176.094 0.003 0.000 1.046 30 V CA -0.092 62.209 62.300 0.003 0.000 0.946 30 V CB 1.743 33.562 31.823 -0.006 0.000 1.003 30 V HN 1.147 nan 8.190 nan 0.000 0.459 31 S N 5.134 120.836 115.700 0.003 0.000 2.434 31 S HA 0.525 4.999 4.470 0.008 0.000 0.318 31 S C -0.592 174.008 174.600 0.001 0.000 1.062 31 S CA -0.580 57.623 58.200 0.004 0.000 1.116 31 S CB 0.402 63.606 63.200 0.006 0.000 0.977 31 S HN 0.625 nan 8.310 nan 0.000 0.480 32 V N 4.492 124.405 119.914 -0.000 0.000 2.904 32 V HA 0.392 4.517 4.120 0.008 0.000 0.305 32 V C 0.542 176.637 176.094 0.001 0.000 1.067 32 V CA -0.746 61.553 62.300 -0.002 0.000 1.044 32 V CB 1.385 33.205 31.823 -0.007 0.000 1.050 32 V HN 0.745 nan 8.190 nan 0.000 0.475 33 D N 1.682 122.082 120.400 0.001 0.000 2.229 33 D HA 0.608 5.252 4.640 0.008 0.000 0.249 33 D C -0.783 175.520 176.300 0.005 0.000 1.027 33 D CA -0.152 53.850 54.000 0.004 0.000 0.923 33 D CB 1.963 42.765 40.800 0.004 0.000 1.174 33 D HN 0.274 nan 8.370 nan 0.000 0.443 34 L N 2.038 123.265 121.223 0.008 0.000 2.341 34 L HA 0.370 4.714 4.340 0.008 0.000 0.267 34 L C -2.310 174.567 176.870 0.011 0.000 1.009 34 L CA -2.120 52.725 54.840 0.010 0.000 0.819 34 L CB 1.997 44.064 42.059 0.012 0.000 1.323 34 L HN 0.094 nan 8.230 nan 0.000 0.425 35 P HA -0.008 nan 4.420 nan 0.000 0.257 35 P C 0.671 177.981 177.300 0.017 0.000 1.162 35 P CA 1.112 64.221 63.100 0.015 0.000 0.762 35 P CB 0.352 32.063 31.700 0.018 0.000 0.753 36 G N 2.510 111.319 108.800 0.015 0.000 2.163 36 G HA2 -0.241 3.723 3.960 0.008 0.000 0.213 36 G HA3 -0.241 3.723 3.960 0.008 0.000 0.213 36 G C 0.680 175.585 174.900 0.008 0.000 0.991 36 G CA 0.213 45.321 45.100 0.012 0.000 0.653 36 G HN 0.635 nan 8.290 nan 0.000 0.518 37 S N -1.530 114.175 115.700 0.008 0.000 2.981 37 S HA -0.236 4.238 4.470 0.008 0.000 0.274 37 S C 1.131 175.735 174.600 0.006 0.000 1.297 37 S CA 1.947 60.150 58.200 0.006 0.000 1.266 37 S CB -1.273 61.929 63.200 0.003 0.000 1.542 37 S HN 0.893 nan 8.310 nan 0.000 0.674 38 M N 0.914 120.519 119.600 0.009 0.000 2.207 38 M HA 0.226 4.711 4.480 0.008 0.000 0.311 38 M C 0.428 176.734 176.300 0.010 0.000 1.127 38 M CA 0.854 56.160 55.300 0.011 0.000 1.181 38 M CB 0.367 32.976 32.600 0.015 0.000 1.409 38 M HN 0.081 nan 8.290 nan 0.000 0.461 39 K N 0.644 121.051 120.400 0.011 0.000 2.426 39 K HA 0.661 4.986 4.320 0.008 0.000 0.251 39 K C -1.725 174.883 176.600 0.012 0.000 0.941 39 K CA -0.789 55.504 56.287 0.010 0.000 0.808 39 K CB 2.898 35.404 32.500 0.009 0.000 1.265 39 K HN 0.446 nan 8.250 nan 0.000 0.432 40 V N 3.658 123.578 119.914 0.011 0.000 2.588 40 V HA 0.399 4.524 4.120 0.008 0.000 0.304 40 V C -1.619 174.482 176.094 0.012 0.000 1.042 40 V CA -0.983 61.325 62.300 0.014 0.000 0.877 40 V CB 1.518 33.350 31.823 0.015 0.000 0.996 40 V HN 0.515 nan 8.190 nan 0.000 0.425 41 L N 7.460 128.692 121.223 0.016 0.000 2.257 41 L HA 0.571 4.916 4.340 0.008 0.000 0.290 41 L C -0.096 176.787 176.870 0.022 0.000 1.044 41 L CA -0.071 54.779 54.840 0.016 0.000 0.810 41 L CB 1.340 43.409 42.059 0.018 0.000 1.193 41 L HN 0.453 nan 8.230 nan 0.000 0.425 42 V N 0.622 120.547 119.914 0.019 0.000 2.472 42 V HA 0.617 4.741 4.120 0.008 0.000 0.290 42 V C 0.485 176.605 176.094 0.043 0.000 1.037 42 V CA -0.894 61.423 62.300 0.029 0.000 0.908 42 V CB 1.419 33.241 31.823 -0.002 0.000 0.985 42 V HN 0.841 nan 8.190 nan 0.000 0.454 43 S N 2.585 118.333 115.700 0.081 0.000 2.548 43 S HA 0.399 4.874 4.470 0.008 0.000 0.277 43 S C -0.122 174.560 174.600 0.137 0.000 1.315 43 S CA -0.565 57.693 58.200 0.096 0.000 1.050 43 S CB 0.802 64.062 63.200 0.100 0.000 0.918 43 S HN 0.666 nan 8.310 nan 0.000 0.497 44 K N 2.280 122.740 120.400 0.100 0.000 2.778 44 K HA 0.349 4.673 4.320 0.008 0.000 0.238 44 K C -0.798 175.890 176.600 0.147 0.000 1.233 44 K CA -0.035 56.315 56.287 0.105 0.000 1.195 44 K CB -0.095 32.430 32.500 0.042 0.000 1.743 44 K HN 0.857 nan 8.250 nan 0.000 0.418 45 S N -0.888 114.953 115.700 0.235 0.000 2.635 45 S HA 0.139 4.613 4.470 0.008 0.000 0.327 45 S C -0.366 174.251 174.600 0.028 0.000 0.917 45 S CA -0.858 57.426 58.200 0.140 0.000 0.827 45 S CB -0.245 62.993 63.200 0.065 0.000 1.065 45 S HN 0.257 nan 8.310 nan 0.000 0.474 46 S N 2.612 118.213 115.700 -0.166 0.000 2.598 46 S HA 0.546 5.021 4.470 0.008 0.000 0.256 46 S C 0.299 174.754 174.600 -0.241 0.000 1.350 46 S CA 0.160 58.072 58.200 -0.480 0.000 0.984 46 S CB -0.158 62.688 63.200 -0.590 0.000 0.930 46 S HN 1.349 nan 8.310 nan 0.000 0.577 47 N N -0.497 118.054 118.700 -0.249 0.000 2.653 47 N HA 0.540 5.285 4.740 0.008 0.000 0.294 47 N C -0.961 174.481 175.510 -0.113 0.000 1.305 47 N CA -0.742 52.228 53.050 -0.133 0.000 0.827 47 N CB 0.545 38.978 38.487 -0.091 0.000 1.415 47 N HN 0.908 nan 8.380 nan 0.000 0.546 48 A N -0.198 122.579 122.820 -0.072 0.000 2.535 48 A HA 0.290 4.615 4.320 0.008 0.000 0.290 48 A C -0.407 177.144 177.584 -0.056 0.000 1.270 48 A CA 0.287 52.290 52.037 -0.056 0.000 0.937 48 A CB -1.358 17.619 19.000 -0.038 0.000 1.096 48 A HN 0.684 nan 8.150 nan 0.000 0.534 49 D N 0.573 120.935 120.400 -0.063 0.000 4.403 49 D HA -0.135 4.510 4.640 0.008 0.000 0.099 49 D C 0.978 177.232 176.300 -0.077 0.000 0.405 49 D CA 1.502 55.469 54.000 -0.056 0.000 0.583 49 D CB -1.362 39.412 40.800 -0.044 0.000 1.629 49 D HN 1.589 nan 8.370 nan 0.000 0.074 50 G N 0.979 109.707 108.800 -0.121 0.000 2.184 50 G HA2 -0.349 3.615 3.960 0.008 0.000 0.264 50 G HA3 -0.349 3.615 3.960 0.008 0.000 0.264 50 G C 0.367 175.091 174.900 -0.293 0.000 0.975 50 G CA 1.106 46.102 45.100 -0.173 0.000 0.642 50 G HN 0.411 nan 8.290 nan 0.000 0.536 51 K N -0.768 119.482 120.400 -0.249 0.000 2.127 51 K HA 0.636 4.961 4.320 0.008 0.000 0.240 51 K C -0.655 175.696 176.600 -0.416 0.000 1.024 51 K CA -0.574 55.585 56.287 -0.214 0.000 0.918 51 K CB 0.826 33.301 32.500 -0.041 0.000 1.108 51 K HN 0.151 nan 8.250 nan 0.000 0.485 52 Y N 0.249 120.551 120.300 0.003 0.000 2.364 52 Y HA 0.157 4.712 4.550 0.008 0.000 0.340 52 Y C -0.137 175.766 175.900 0.005 0.000 0.975 52 Y CA -1.037 57.066 58.100 0.004 0.000 1.089 52 Y CB 1.233 39.696 38.460 0.004 0.000 1.192 52 Y HN 0.424 nan 8.280 nan 0.000 0.454 53 D N 3.160 123.638 120.400 0.129 0.000 2.389 53 D HA 0.200 4.844 4.640 0.008 0.000 0.247 53 D C -0.765 175.584 176.300 0.081 0.000 1.128 53 D CA 0.187 54.233 54.000 0.077 0.000 0.884 53 D CB 1.191 42.020 40.800 0.048 0.000 1.194 53 D HN 0.183 nan 8.370 nan 0.000 0.441 54 L N 3.074 124.332 121.223 0.059 0.000 2.346 54 L HA 0.523 4.868 4.340 0.008 0.000 0.276 54 L C 0.166 177.057 176.870 0.035 0.000 1.006 54 L CA -0.634 54.233 54.840 0.046 0.000 0.817 54 L CB 1.337 43.422 42.059 0.044 0.000 1.272 54 L HN 0.282 nan 8.230 nan 0.000 0.421 55 I N 2.097 122.686 120.570 0.031 0.000 2.545 55 I HA 0.808 4.982 4.170 0.008 0.000 0.292 55 I C -0.460 175.671 176.117 0.024 0.000 1.040 55 I CA -0.441 60.875 61.300 0.026 0.000 1.068 55 I CB 2.204 40.219 38.000 0.023 0.000 1.251 55 I HN 0.722 nan 8.210 nan 0.000 0.424 56 A N 3.181 126.015 122.820 0.023 0.000 2.547 56 A HA 0.734 5.059 4.320 0.008 0.000 0.297 56 A C -0.916 176.681 177.584 0.022 0.000 1.056 56 A CA -0.509 51.541 52.037 0.022 0.000 0.688 56 A CB 1.689 20.703 19.000 0.023 0.000 1.282 56 A HN 0.507 nan 8.150 nan 0.000 0.400 57 T N 2.077 116.643 114.554 0.020 0.000 2.853 57 T HA 0.425 4.779 4.350 0.008 0.000 0.317 57 T C 0.495 175.208 174.700 0.021 0.000 1.059 57 T CA -0.063 62.049 62.100 0.020 0.000 0.954 57 T CB 0.614 69.492 68.868 0.017 0.000 0.994 57 T HN 0.616 nan 8.240 nan 0.000 0.479 58 V N 3.611 123.540 119.914 0.024 0.000 3.857 58 V HA -0.000 4.125 4.120 0.008 0.000 0.275 58 V C 1.672 177.781 176.094 0.024 0.000 0.992 58 V CA 0.431 62.746 62.300 0.026 0.000 0.998 58 V CB 0.533 32.375 31.823 0.031 0.000 1.234 58 V HN 1.061 nan 8.190 nan 0.000 0.438 59 D N 1.613 122.029 120.400 0.026 0.000 2.564 59 D HA -0.240 4.405 4.640 0.008 0.000 0.209 59 D C 1.056 177.369 176.300 0.022 0.000 1.075 59 D CA 2.316 56.330 54.000 0.024 0.000 0.922 59 D CB -0.454 40.363 40.800 0.028 0.000 1.186 59 D HN 0.643 nan 8.370 nan 0.000 0.487 60 A N -1.079 121.755 122.820 0.023 0.000 2.538 60 A HA 0.368 4.693 4.320 0.008 0.000 0.269 60 A C 0.344 177.940 177.584 0.021 0.000 1.231 60 A CA -0.479 51.571 52.037 0.021 0.000 0.948 60 A CB 0.071 19.083 19.000 0.020 0.000 1.110 60 A HN 0.286 nan 8.150 nan 0.000 0.529 61 L N 0.381 121.618 121.223 0.023 0.000 2.322 61 L HA 0.420 4.765 4.340 0.008 0.000 0.279 61 L C -0.401 176.483 176.870 0.023 0.000 1.036 61 L CA -0.341 54.513 54.840 0.024 0.000 0.807 61 L CB 1.781 43.856 42.059 0.028 0.000 1.226 61 L HN 0.322 nan 8.230 nan 0.000 0.433 62 E N 4.402 124.615 120.200 0.021 0.000 2.046 62 E HA 0.334 4.689 4.350 0.008 0.000 0.279 62 E C -0.982 175.631 176.600 0.023 0.000 0.989 62 E CA -0.515 55.898 56.400 0.021 0.000 0.798 62 E CB 0.779 30.490 29.700 0.018 0.000 1.086 62 E HN 0.439 nan 8.360 nan 0.000 0.399 63 L N 2.975 124.213 121.223 0.025 0.000 2.375 63 L HA 0.446 4.791 4.340 0.008 0.000 0.271 63 L C 0.303 177.188 176.870 0.026 0.000 1.107 63 L CA -0.568 54.288 54.840 0.028 0.000 0.806 63 L CB 1.204 43.282 42.059 0.032 0.000 1.146 63 L HN 0.478 nan 8.230 nan 0.000 0.447 64 S N 0.588 116.304 115.700 0.026 0.000 2.564 64 S HA 0.950 5.425 4.470 0.008 0.000 0.274 64 S C -0.612 174.003 174.600 0.025 0.000 1.124 64 S CA -0.175 58.040 58.200 0.025 0.000 0.869 64 S CB 2.376 65.589 63.200 0.021 0.000 1.105 64 S HN 0.990 nan 8.310 nan 0.000 0.472 65 G N 0.391 109.208 108.800 0.028 0.000 2.606 65 G HA2 0.743 4.707 3.960 0.008 0.000 0.300 65 G HA3 0.743 4.707 3.960 0.008 0.000 0.300 65 G C -1.116 173.805 174.900 0.035 0.000 1.360 65 G CA -0.143 44.974 45.100 0.029 0.000 0.783 65 G HN 1.599 nan 8.290 nan 0.000 0.484 66 T N -2.548 112.028 114.554 0.037 0.000 2.991 66 T HA 0.713 5.068 4.350 0.008 0.000 0.303 66 T C -0.757 173.979 174.700 0.060 0.000 1.015 66 T CA -0.535 61.593 62.100 0.046 0.000 1.007 66 T CB 1.657 70.538 68.868 0.022 0.000 1.034 66 T HN 0.944 nan 8.240 nan 0.000 0.446 67 S N 1.013 116.774 115.700 0.102 0.000 2.566 67 S HA 0.458 4.933 4.470 0.008 0.000 0.298 67 S C 0.355 175.065 174.600 0.183 0.000 1.083 67 S CA -0.655 57.613 58.200 0.113 0.000 0.978 67 S CB 1.367 64.625 63.200 0.098 0.000 1.073 67 S HN 0.715 nan 8.310 nan 0.000 0.491 68 D N 1.894 122.378 120.400 0.140 0.000 2.178 68 D HA 0.039 4.683 4.640 0.008 0.000 0.202 68 D C 0.413 176.858 176.300 0.241 0.000 0.974 68 D CA 1.289 55.395 54.000 0.177 0.000 0.841 68 D CB 0.126 40.984 40.800 0.097 0.000 0.953 68 D HN 0.430 nan 8.370 nan 0.000 0.478 69 K N 0.953 121.419 120.400 0.110 0.000 2.102 69 K HA 0.176 4.501 4.320 0.008 0.000 0.244 69 K C 0.706 177.189 176.600 -0.194 0.000 1.021 69 K CA -0.270 56.002 56.287 -0.026 0.000 0.913 69 K CB 0.607 33.093 32.500 -0.024 0.000 1.062 69 K HN 0.020 nan 8.250 nan 0.000 0.485 70 N N 0.466 118.946 118.700 -0.367 0.000 2.240 70 N HA -0.061 4.683 4.740 0.008 0.000 0.240 70 N C -0.220 175.132 175.510 -0.264 0.000 1.277 70 N CA -0.230 52.485 53.050 -0.559 0.000 0.873 70 N CB -0.085 37.780 38.487 -1.035 0.000 1.222 70 N HN 0.507 nan 8.380 nan 0.000 0.507 71 N N 0.034 118.642 118.700 -0.153 0.000 2.230 71 N HA 0.213 4.958 4.740 0.008 0.000 0.202 71 N C 1.090 176.569 175.510 -0.051 0.000 1.119 71 N CA 0.485 53.483 53.050 -0.088 0.000 0.851 71 N CB 0.113 38.561 38.487 -0.066 0.000 0.990 71 N HN 0.274 nan 8.380 nan 0.000 0.497 72 G N -0.011 108.762 108.800 -0.044 0.000 2.194 72 G HA2 -0.290 3.675 3.960 0.008 0.000 0.236 72 G HA3 -0.290 3.675 3.960 0.008 0.000 0.236 72 G C 0.043 174.941 174.900 -0.002 0.000 0.987 72 G CA 0.273 45.364 45.100 -0.015 0.000 0.635 72 G HN 0.839 nan 8.290 nan 0.000 0.520 73 S N 0.064 115.760 115.700 -0.006 0.000 2.584 73 S HA 0.845 5.320 4.470 0.008 0.000 0.273 73 S C 0.643 175.253 174.600 0.017 0.000 1.311 73 S CA 0.890 59.093 58.200 0.005 0.000 1.034 73 S CB 2.165 65.365 63.200 0.001 0.000 0.939 73 S HN 2.328 nan 8.310 nan 0.000 0.513 74 G N 0.432 109.245 108.800 0.022 0.000 2.339 74 G HA2 0.322 4.286 3.960 0.008 0.000 0.275 74 G HA3 0.322 4.286 3.960 0.008 0.000 0.275 74 G C -1.653 173.265 174.900 0.030 0.000 1.323 74 G CA -0.317 44.800 45.100 0.029 0.000 0.927 74 G HN 1.227 nan 8.290 nan 0.000 0.486 75 V N 0.380 120.313 119.914 0.032 0.000 2.459 75 V HA 0.747 4.872 4.120 0.008 0.000 0.295 75 V C -0.399 175.715 176.094 0.033 0.000 1.029 75 V CA -0.519 61.800 62.300 0.033 0.000 0.874 75 V CB 1.199 33.039 31.823 0.030 0.000 0.985 75 V HN 0.658 nan 8.190 nan 0.000 0.438 76 L N 5.007 126.252 121.223 0.036 0.000 2.365 76 L HA 0.666 5.010 4.340 0.008 0.000 0.273 76 L C -0.110 176.784 176.870 0.041 0.000 1.000 76 L CA -0.111 54.750 54.840 0.035 0.000 0.819 76 L CB 1.981 44.061 42.059 0.034 0.000 1.284 76 L HN 0.666 nan 8.230 nan 0.000 0.418 77 E N 0.864 121.086 120.200 0.037 0.000 2.369 77 E HA 0.871 5.226 4.350 0.008 0.000 0.270 77 E C -0.732 175.891 176.600 0.037 0.000 0.909 77 E CA -1.179 55.246 56.400 0.043 0.000 0.775 77 E CB 2.666 32.386 29.700 0.034 0.000 1.270 77 E HN 0.668 nan 8.360 nan 0.000 0.445 78 G N -0.131 108.694 108.800 0.043 0.000 2.698 78 G HA2 0.512 4.477 3.960 0.008 0.000 0.293 78 G HA3 0.512 4.477 3.960 0.008 0.000 0.293 78 G C -1.244 173.680 174.900 0.040 0.000 1.437 78 G CA -0.735 44.386 45.100 0.035 0.000 0.852 78 G HN 0.395 nan 8.290 nan 0.000 0.499 79 V N -0.827 119.105 119.914 0.031 0.000 2.409 79 V HA 0.631 4.756 4.120 0.008 0.000 0.291 79 V C -0.056 176.055 176.094 0.028 0.000 1.020 79 V CA -1.538 60.780 62.300 0.030 0.000 0.848 79 V CB 1.322 33.157 31.823 0.020 0.000 0.990 79 V HN 0.575 nan 8.190 nan 0.000 0.430 80 K N 3.027 123.446 120.400 0.032 0.000 2.230 80 K HA 0.412 4.737 4.320 0.008 0.000 0.253 80 K C 1.613 178.227 176.600 0.023 0.000 1.008 80 K CA 0.442 56.746 56.287 0.028 0.000 0.910 80 K CB 1.084 33.603 32.500 0.031 0.000 0.994 80 K HN 0.920 nan 8.250 nan 0.000 0.495 81 A N 1.456 124.289 122.820 0.021 0.000 2.032 81 A HA -0.182 4.143 4.320 0.008 0.000 0.221 81 A C 0.804 178.398 177.584 0.018 0.000 1.165 81 A CA 2.109 54.157 52.037 0.018 0.000 0.645 81 A CB -0.461 18.549 19.000 0.017 0.000 0.807 81 A HN 0.737 nan 8.150 nan 0.000 0.453 82 D N -2.025 118.387 120.400 0.020 0.000 2.722 82 D HA 0.453 5.097 4.640 0.008 0.000 0.239 82 D C 0.558 176.871 176.300 0.021 0.000 1.249 82 D CA 0.164 54.175 54.000 0.020 0.000 0.830 82 D CB -0.601 40.212 40.800 0.021 0.000 1.025 82 D HN 0.859 nan 8.370 nan 0.000 0.486 83 A N -0.751 122.081 122.820 0.020 0.000 2.826 83 A HA -0.221 4.104 4.320 0.008 0.000 0.274 83 A C 0.778 178.379 177.584 0.028 0.000 1.443 83 A CA 0.901 52.949 52.037 0.019 0.000 0.833 83 A CB -2.390 16.617 19.000 0.012 0.000 1.023 83 A HN 0.466 nan 8.150 nan 0.000 0.600 84 S N -0.775 114.946 115.700 0.036 0.000 2.489 84 S HA 0.534 5.009 4.470 0.008 0.000 0.277 84 S C 0.062 174.702 174.600 0.068 0.000 1.230 84 S CA -0.342 57.889 58.200 0.052 0.000 1.053 84 S CB 0.355 63.581 63.200 0.043 0.000 0.955 84 S HN 0.423 nan 8.310 nan 0.000 0.488 85 K N 2.904 123.371 120.400 0.111 0.000 2.201 85 K HA 0.556 4.881 4.320 0.008 0.000 0.278 85 K C -1.060 175.647 176.600 0.178 0.000 1.027 85 K CA -0.387 55.984 56.287 0.140 0.000 0.909 85 K CB 1.524 34.111 32.500 0.146 0.000 1.062 85 K HN 0.377 nan 8.250 nan 0.000 0.465 86 V N 3.247 123.238 119.914 0.127 0.000 2.604 86 V HA 0.438 4.562 4.120 0.008 0.000 0.305 86 V C -0.546 175.619 176.094 0.118 0.000 1.043 86 V CA -0.865 61.498 62.300 0.104 0.000 0.888 86 V CB 1.782 33.641 31.823 0.060 0.000 0.995 86 V HN 0.589 nan 8.190 nan 0.000 0.429 87 K N 3.817 124.294 120.400 0.128 0.000 2.507 87 K HA 0.630 4.954 4.320 0.008 0.000 0.252 87 K C -2.009 174.640 176.600 0.082 0.000 0.943 87 K CA -0.749 55.615 56.287 0.128 0.000 0.808 87 K CB 2.058 34.697 32.500 0.232 0.000 1.142 87 K HN 0.517 nan 8.250 nan 0.000 0.426 88 L N 3.208 124.468 121.223 0.063 0.000 2.343 88 L HA 0.471 4.815 4.340 0.008 0.000 0.278 88 L C -1.244 175.652 176.870 0.044 0.000 0.996 88 L CA 0.114 54.983 54.840 0.048 0.000 0.831 88 L CB 1.882 43.966 42.059 0.041 0.000 1.232 88 L HN 0.477 nan 8.230 nan 0.000 0.413 89 T N 6.415 120.994 114.554 0.042 0.000 2.779 89 T HA 0.672 5.027 4.350 0.008 0.000 0.280 89 T C -0.258 174.461 174.700 0.030 0.000 0.987 89 T CA -0.045 62.077 62.100 0.036 0.000 0.966 89 T CB 0.879 69.769 68.868 0.038 0.000 0.933 89 T HN 0.426 nan 8.240 nan 0.000 0.442 90 I N 2.878 123.464 120.570 0.026 0.000 2.418 90 I HA 0.325 4.500 4.170 0.008 0.000 0.287 90 I C 0.755 176.882 176.117 0.018 0.000 1.008 90 I CA -0.709 60.604 61.300 0.021 0.000 1.104 90 I CB 1.908 39.919 38.000 0.019 0.000 1.264 90 I HN 0.685 nan 8.210 nan 0.000 0.438 91 S N 2.254 117.963 115.700 0.016 0.000 2.584 91 S HA 0.106 4.581 4.470 0.008 0.000 0.270 91 S C 0.726 175.332 174.600 0.009 0.000 1.346 91 S CA -0.317 57.891 58.200 0.013 0.000 1.018 91 S CB 0.893 64.101 63.200 0.013 0.000 0.899 91 S HN 0.685 nan 8.310 nan 0.000 0.542 92 D N 1.246 121.650 120.400 0.007 0.000 2.157 92 D HA -0.181 4.464 4.640 0.008 0.000 0.191 92 D C 1.155 177.454 176.300 -0.001 0.000 1.004 92 D CA 2.198 56.200 54.000 0.003 0.000 0.854 92 D CB -0.168 40.634 40.800 0.003 0.000 0.936 92 D HN 0.878 nan 8.370 nan 0.000 0.446 93 D N -0.174 120.227 120.400 0.001 0.000 2.325 93 D HA -0.015 4.629 4.640 0.008 0.000 0.225 93 D C 0.650 176.950 176.300 -0.000 0.000 1.096 93 D CA -0.074 53.925 54.000 -0.001 0.000 0.844 93 D CB -0.548 40.253 40.800 0.001 0.000 0.925 93 D HN 0.304 nan 8.370 nan 0.000 0.513 94 L N -0.652 120.572 121.223 0.001 0.000 3.843 94 L HA -0.187 4.158 4.340 0.008 0.000 0.411 94 L C 1.373 178.247 176.870 0.006 0.000 1.205 94 L CA 0.516 55.358 54.840 0.003 0.000 0.945 94 L CB -1.701 40.358 42.059 -0.001 0.000 1.929 94 L HN 0.374 nan 8.230 nan 0.000 0.934 95 G N -0.729 108.076 108.800 0.008 0.000 3.159 95 G HA2 0.269 4.234 3.960 0.008 0.000 0.232 95 G HA3 0.269 4.234 3.960 0.008 0.000 0.232 95 G C 0.249 175.158 174.900 0.014 0.000 1.116 95 G CA 0.718 45.824 45.100 0.010 0.000 0.767 95 G HN 0.408 nan 8.290 nan 0.000 0.547 96 Q N 0.370 120.179 119.800 0.016 0.000 2.403 96 Q HA 0.432 4.777 4.340 0.008 0.000 0.267 96 Q C -1.723 174.290 176.000 0.022 0.000 0.991 96 Q CA -0.621 55.194 55.803 0.020 0.000 0.906 96 Q CB 1.640 30.390 28.738 0.020 0.000 1.422 96 Q HN 0.110 nan 8.270 nan 0.000 0.400 97 T N 0.232 114.802 114.554 0.027 0.000 2.848 97 T HA 0.663 5.018 4.350 0.008 0.000 0.285 97 T C -0.598 174.124 174.700 0.036 0.000 0.995 97 T CA -0.629 61.489 62.100 0.030 0.000 0.970 97 T CB 1.729 70.615 68.868 0.029 0.000 0.976 97 T HN 0.397 nan 8.240 nan 0.000 0.441 98 T N 3.841 118.417 114.554 0.036 0.000 2.786 98 T HA 0.536 4.891 4.350 0.008 0.000 0.283 98 T C -0.876 173.846 174.700 0.037 0.000 0.992 98 T CA -0.638 61.484 62.100 0.037 0.000 0.954 98 T CB 1.073 69.961 68.868 0.033 0.000 0.934 98 T HN 0.590 nan 8.240 nan 0.000 0.440 99 L N 4.008 125.253 121.223 0.038 0.000 2.295 99 L HA 0.502 4.846 4.340 0.008 0.000 0.281 99 L C -0.437 176.426 176.870 -0.011 0.000 1.018 99 L CA -0.266 54.593 54.840 0.031 0.000 0.841 99 L CB 0.673 42.763 42.059 0.052 0.000 1.218 99 L HN 0.583 nan 8.230 nan 0.000 0.424 100 E N 3.690 123.858 120.200 -0.053 0.000 2.171 100 E HA 0.585 4.939 4.350 0.008 0.000 0.271 100 E C -1.208 175.221 176.600 -0.285 0.000 0.916 100 E CA -0.790 55.467 56.400 -0.238 0.000 0.774 100 E CB 2.388 31.918 29.700 -0.284 0.000 1.128 100 E HN 0.355 nan 8.360 nan 0.000 0.403 101 V N 3.839 123.507 119.914 -0.410 0.000 2.417 101 V HA 0.444 4.569 4.120 0.008 0.000 0.291 101 V C -0.772 175.020 176.094 -0.503 0.000 1.024 101 V CA -0.747 61.377 62.300 -0.292 0.000 0.861 101 V CB 0.408 32.160 31.823 -0.118 0.000 0.985 101 V HN 0.526 nan 8.190 nan 0.000 0.436 102 F N 2.170 122.084 119.950 -0.060 0.000 2.522 102 F HA 0.567 5.099 4.527 0.008 0.000 0.324 102 F C 0.790 176.554 175.800 -0.060 0.000 1.077 102 F CA -0.974 56.975 58.000 -0.085 0.000 0.944 102 F CB 1.552 40.503 39.000 -0.081 0.000 1.175 102 F HN 0.332 nan 8.300 nan 0.000 0.468 103 K N 0.032 120.508 120.400 0.126 0.000 2.188 103 K HA 0.066 4.391 4.320 0.008 0.000 0.246 103 K C 1.102 177.746 176.600 0.074 0.000 1.026 103 K CA 0.522 56.850 56.287 0.069 0.000 0.871 103 K CB 0.236 32.758 32.500 0.036 0.000 1.042 103 K HN 0.755 nan 8.250 nan 0.000 0.509 104 S N 0.202 115.926 115.700 0.040 0.000 2.584 104 S HA -0.113 4.361 4.470 0.008 0.000 0.240 104 S C 0.688 175.291 174.600 0.005 0.000 0.975 104 S CA 1.341 59.555 58.200 0.024 0.000 0.949 104 S CB -0.459 62.751 63.200 0.016 0.000 0.761 104 S HN 0.683 nan 8.310 nan 0.000 0.536 105 D N -0.367 120.033 120.400 0.001 0.000 2.402 105 D HA 0.256 4.901 4.640 0.008 0.000 0.216 105 D C 1.248 177.504 176.300 -0.074 0.000 1.128 105 D CA 0.128 54.111 54.000 -0.029 0.000 0.833 105 D CB -0.693 40.092 40.800 -0.025 0.000 0.971 105 D HN 0.359 nan 8.370 nan 0.000 0.503 106 G N -0.164 108.589 108.800 -0.078 0.000 2.212 106 G HA2 -0.377 3.588 3.960 0.008 0.000 0.267 106 G HA3 -0.377 3.588 3.960 0.008 0.000 0.267 106 G C 0.856 175.430 174.900 -0.543 0.000 1.002 106 G CA 1.076 46.026 45.100 -0.249 0.000 0.729 106 G HN 0.614 nan 8.290 nan 0.000 0.517 107 S N -1.861 113.688 115.700 -0.253 0.000 3.448 107 S HA 0.283 4.757 4.470 0.008 0.000 0.254 107 S C 1.193 175.868 174.600 0.126 0.000 1.102 107 S CA 1.532 59.611 58.200 -0.201 0.000 0.797 107 S CB 0.046 63.164 63.200 -0.137 0.000 0.891 107 S HN 1.444 nan 8.310 nan 0.000 0.474 108 T N 3.685 118.301 114.554 0.104 0.000 2.856 108 T HA 0.598 4.953 4.350 0.008 0.000 0.292 108 T C 0.150 174.858 174.700 0.014 0.000 0.980 108 T CA -0.767 61.346 62.100 0.021 0.000 1.091 108 T CB 0.576 69.421 68.868 -0.038 0.000 0.936 108 T HN 0.497 nan 8.240 nan 0.000 0.503 109 L N 2.114 123.157 121.223 -0.301 0.000 2.358 109 L HA 0.727 5.071 4.340 0.008 0.000 0.268 109 L C 0.275 176.856 176.870 -0.483 0.000 1.032 109 L CA -1.235 53.265 54.840 -0.567 0.000 0.805 109 L CB 1.086 42.572 42.059 -0.955 0.000 1.253 109 L HN 0.485 nan 8.230 nan 0.000 0.452 110 V N -0.035 119.674 119.914 -0.341 0.000 2.911 110 V HA 0.137 4.261 4.120 0.008 0.000 0.237 110 V C 0.780 176.858 176.094 -0.026 0.000 1.156 110 V CA 1.128 63.359 62.300 -0.115 0.000 1.180 110 V CB 0.864 32.641 31.823 -0.075 0.000 0.932 110 V HN 1.015 nan 8.190 nan 0.000 0.483 111 S N -0.233 115.394 115.700 -0.121 0.000 2.550 111 S HA 0.687 5.162 4.470 0.008 0.000 0.270 111 S C -1.126 173.381 174.600 -0.156 0.000 1.145 111 S CA -0.769 57.360 58.200 -0.117 0.000 0.852 111 S CB 2.816 65.980 63.200 -0.059 0.000 1.119 111 S HN 0.271 nan 8.310 nan 0.000 0.465 112 K N 0.832 121.128 120.400 -0.173 0.000 2.535 112 K HA 0.473 4.798 4.320 0.008 0.000 0.250 112 K C -1.864 174.721 176.600 -0.025 0.000 0.948 112 K CA -0.523 55.708 56.287 -0.093 0.000 0.796 112 K CB 1.481 33.951 32.500 -0.050 0.000 1.216 112 K HN 0.630 nan 8.250 nan 0.000 0.432 113 K N 3.925 124.381 120.400 0.094 0.000 2.507 113 K HA 0.378 4.702 4.320 0.008 0.000 0.252 113 K C -1.584 175.081 176.600 0.109 0.000 0.943 113 K CA -0.695 55.712 56.287 0.200 0.000 0.808 113 K CB 1.960 34.644 32.500 0.307 0.000 1.142 113 K HN 0.398 nan 8.250 nan 0.000 0.426 114 V N 2.885 122.858 119.914 0.098 0.000 2.487 114 V HA 0.471 4.596 4.120 0.008 0.000 0.298 114 V C -0.480 175.653 176.094 0.064 0.000 1.028 114 V CA -0.660 61.679 62.300 0.065 0.000 0.860 114 V CB 1.885 33.736 31.823 0.047 0.000 0.991 114 V HN 0.763 nan 8.190 nan 0.000 0.427 115 T N 3.098 117.682 114.554 0.051 0.000 2.881 115 T HA 0.591 4.946 4.350 0.008 0.000 0.290 115 T C 0.101 174.821 174.700 0.033 0.000 1.000 115 T CA -0.377 61.749 62.100 0.043 0.000 0.978 115 T CB 1.899 70.792 68.868 0.040 0.000 0.997 115 T HN 0.883 nan 8.240 nan 0.000 0.443 116 S N 2.950 118.668 115.700 0.029 0.000 2.816 116 S HA 0.795 5.269 4.470 0.008 0.000 0.253 116 S C -0.915 173.698 174.600 0.021 0.000 1.055 116 S CA -0.823 57.391 58.200 0.023 0.000 1.032 116 S CB 0.601 63.814 63.200 0.021 0.000 1.270 116 S HN 0.440 nan 8.310 nan 0.000 0.587 117 K N 0.729 121.139 120.400 0.018 0.000 2.316 117 K HA 0.522 4.847 4.320 0.008 0.000 0.251 117 K C -1.672 174.937 176.600 0.016 0.000 0.934 117 K CA -0.484 55.812 56.287 0.016 0.000 0.802 117 K CB 1.398 33.905 32.500 0.013 0.000 1.171 117 K HN 0.371 nan 8.250 nan 0.000 0.426 118 D N 3.213 123.622 120.400 0.016 0.000 2.943 118 D HA 0.118 4.763 4.640 0.008 0.000 0.249 118 D C -1.040 175.270 176.300 0.018 0.000 1.231 118 D CA -0.117 53.893 54.000 0.015 0.000 0.979 118 D CB -0.184 40.623 40.800 0.013 0.000 1.053 118 D HN 0.479 nan 8.370 nan 0.000 0.504 119 K N -0.096 120.317 120.400 0.022 0.000 6.402 119 K HA -0.175 4.150 4.320 0.008 0.000 0.650 119 K C -0.076 176.542 176.600 0.029 0.000 1.670 119 K CA 0.131 56.434 56.287 0.027 0.000 1.619 119 K CB -1.624 30.890 32.500 0.024 0.000 1.825 119 K HN 0.162 nan 8.250 nan 0.000 0.338 120 S N 0.541 116.260 115.700 0.032 0.000 3.552 120 S HA -0.144 4.331 4.470 0.008 0.000 0.351 120 S C -0.412 174.214 174.600 0.043 0.000 0.819 120 S CA 0.987 59.208 58.200 0.035 0.000 1.345 120 S CB -0.237 62.980 63.200 0.029 0.000 1.425 120 S HN 0.697 nan 8.310 nan 0.000 0.546 121 S N 2.157 117.890 115.700 0.054 0.000 2.556 121 S HA 0.780 5.254 4.470 0.008 0.000 0.271 121 S C -0.847 173.808 174.600 0.092 0.000 1.135 121 S CA 0.173 58.416 58.200 0.072 0.000 0.858 121 S CB 2.438 65.682 63.200 0.073 0.000 1.114 121 S HN 0.852 nan 8.310 nan 0.000 0.468 122 T N 3.061 117.682 114.554 0.111 0.000 3.143 122 T HA 0.601 4.955 4.350 0.008 0.000 0.312 122 T C -1.862 172.946 174.700 0.179 0.000 0.986 122 T CA -0.320 61.850 62.100 0.117 0.000 1.024 122 T CB 0.349 69.254 68.868 0.063 0.000 1.030 122 T HN 0.433 nan 8.240 nan 0.000 0.448 123 F N 3.554 123.522 119.950 0.029 0.000 2.508 123 F HA 0.774 5.304 4.527 0.005 0.000 0.325 123 F C -0.501 175.256 175.800 -0.071 0.000 1.090 123 F CA -0.962 57.042 58.000 0.008 0.000 0.945 123 F CB 1.857 40.895 39.000 0.064 0.000 1.156 123 F HN 0.579 nan 8.300 nan 0.000 0.463 124 E N 5.271 124.917 120.200 -0.923 0.000 2.246 124 E HA 0.456 4.810 4.350 0.008 0.000 0.266 124 E C -1.888 173.977 176.600 -1.225 0.000 0.880 124 E CA -0.835 55.007 56.400 -0.931 0.000 0.762 124 E CB 2.528 31.904 29.700 -0.541 0.000 1.180 124 E HN 0.537 nan 8.360 nan 0.000 0.416 125 L N 3.868 124.312 121.223 -1.298 0.000 2.322 125 L HA 0.591 4.936 4.340 0.008 0.000 0.281 125 L C -1.652 174.772 176.870 -0.743 0.000 1.014 125 L CA -0.249 54.040 54.840 -0.918 0.000 0.815 125 L CB 0.437 41.848 42.059 -1.079 0.000 1.247 125 L HN 0.401 nan 8.230 nan 0.000 0.421 126 F N 2.325 122.069 119.950 -0.342 0.000 2.497 126 F HA 0.525 5.056 4.527 0.007 0.000 0.331 126 F C 0.436 176.156 175.800 -0.132 0.000 1.060 126 F CA -0.714 57.153 58.000 -0.222 0.000 0.989 126 F CB 0.940 39.822 39.000 -0.197 0.000 1.245 126 F HN 0.649 nan 8.300 nan 0.000 0.486 127 N N -0.431 118.325 118.700 0.093 0.000 2.405 127 N HA 0.096 4.841 4.740 0.008 0.000 0.269 127 N C 0.374 175.926 175.510 0.071 0.000 1.249 127 N CA -0.445 52.647 53.050 0.069 0.000 0.974 127 N CB 0.151 38.673 38.487 0.058 0.000 1.204 127 N HN 0.628 nan 8.380 nan 0.000 0.565 128 E N -0.921 119.312 120.200 0.055 0.000 2.393 128 E HA -0.221 4.134 4.350 0.008 0.000 0.201 128 E C 0.599 177.219 176.600 0.033 0.000 1.025 128 E CA 0.953 57.378 56.400 0.042 0.000 0.856 128 E CB -0.014 29.709 29.700 0.039 0.000 0.771 128 E HN 0.558 nan 8.360 nan 0.000 0.526 129 K N -1.063 119.360 120.400 0.038 0.000 2.374 129 K HA 0.022 4.346 4.320 0.008 0.000 0.196 129 K C 0.954 177.567 176.600 0.023 0.000 1.023 129 K CA 0.610 56.914 56.287 0.028 0.000 1.103 129 K CB 0.543 33.061 32.500 0.030 0.000 0.848 129 K HN 0.184 nan 8.250 nan 0.000 0.528 130 G N 1.195 110.016 108.800 0.034 0.000 2.159 130 G HA2 -0.275 3.690 3.960 0.008 0.000 0.256 130 G HA3 -0.275 3.690 3.960 0.008 0.000 0.256 130 G C -0.317 174.664 174.900 0.135 0.000 0.977 130 G CA 0.316 45.420 45.100 0.007 0.000 0.652 130 G HN 0.428 nan 8.290 nan 0.000 0.531 131 E N -0.653 119.641 120.200 0.156 0.000 2.248 131 E HA 0.586 4.941 4.350 0.008 0.000 0.272 131 E C 0.220 176.874 176.600 0.090 0.000 1.008 131 E CA -1.049 55.434 56.400 0.139 0.000 0.856 131 E CB 1.435 31.150 29.700 0.026 0.000 1.120 131 E HN 0.228 nan 8.360 nan 0.000 0.397 132 L N 2.345 123.474 121.223 -0.156 0.000 2.462 132 L HA 0.035 4.380 4.340 0.008 0.000 0.272 132 L C 0.824 177.469 176.870 -0.376 0.000 1.166 132 L CA 0.875 55.339 54.840 -0.627 0.000 0.880 132 L CB 0.948 42.533 42.059 -0.790 0.000 1.142 132 L HN 0.545 nan 8.230 nan 0.000 0.473 133 S N 5.131 120.620 115.700 -0.353 0.000 2.444 133 S HA 0.289 4.764 4.470 0.008 0.000 0.223 133 S C 0.138 174.806 174.600 0.113 0.000 1.054 133 S CA 0.299 58.464 58.200 -0.059 0.000 0.947 133 S CB -0.035 63.152 63.200 -0.022 0.000 0.850 133 S HN 0.617 nan 8.310 nan 0.000 0.527 134 F N 0.250 120.097 119.950 -0.172 0.000 2.631 134 F HA 0.752 5.282 4.527 0.005 0.000 0.308 134 F C -0.993 174.644 175.800 -0.273 0.000 1.097 134 F CA -1.203 56.657 58.000 -0.233 0.000 0.952 134 F CB 1.438 40.198 39.000 -0.399 0.000 1.307 134 F HN -0.114 nan 8.300 nan 0.000 0.450 135 K N 2.833 123.218 120.400 -0.024 0.000 2.323 135 K HA 0.688 5.013 4.320 0.008 0.000 0.259 135 K C -2.144 174.492 176.600 0.060 0.000 0.947 135 K CA -0.912 55.352 56.287 -0.037 0.000 0.819 135 K CB 2.061 34.551 32.500 -0.016 0.000 1.109 135 K HN 0.900 nan 8.250 nan 0.000 0.429 136 L N 6.386 127.748 121.223 0.232 0.000 2.319 136 L HA 0.487 4.832 4.340 0.008 0.000 0.281 136 L C -1.274 175.724 176.870 0.214 0.000 1.005 136 L CA -0.342 54.682 54.840 0.307 0.000 0.828 136 L CB 1.102 43.472 42.059 0.519 0.000 1.227 136 L HN 0.597 nan 8.230 nan 0.000 0.415 137 I N 4.569 125.228 120.570 0.148 0.000 2.307 137 I HA 0.331 4.505 4.170 0.008 0.000 0.289 137 I C -0.289 175.892 176.117 0.107 0.000 1.021 137 I CA -0.229 61.137 61.300 0.109 0.000 1.224 137 I CB 1.430 39.472 38.000 0.069 0.000 1.376 137 I HN 0.577 nan 8.210 nan 0.000 0.470 138 T N 4.886 119.500 114.554 0.100 0.000 2.770 138 T HA 0.491 4.846 4.350 0.008 0.000 0.283 138 T C 0.100 174.836 174.700 0.059 0.000 0.988 138 T CA -0.988 61.160 62.100 0.081 0.000 0.957 138 T CB 1.390 70.305 68.868 0.079 0.000 0.930 138 T HN 0.355 nan 8.240 nan 0.000 0.443 139 R N 1.457 121.987 120.500 0.050 0.000 2.543 139 R HA 0.591 4.936 4.340 0.008 0.000 0.268 139 R C 1.561 177.881 176.300 0.033 0.000 1.067 139 R CA -0.412 55.712 56.100 0.039 0.000 1.142 139 R CB 0.765 31.087 30.300 0.036 0.000 1.110 139 R HN 0.777 nan 8.270 nan 0.000 0.549 140 A N 1.755 124.592 122.820 0.027 0.000 1.873 140 A HA -0.268 4.057 4.320 0.008 0.000 0.218 140 A C 1.405 179.002 177.584 0.021 0.000 1.193 140 A CA 2.355 54.405 52.037 0.023 0.000 0.629 140 A CB -0.750 18.262 19.000 0.020 0.000 0.826 140 A HN 0.849 nan 8.150 nan 0.000 0.447 141 D N -2.010 118.402 120.400 0.021 0.000 2.354 141 D HA -0.079 4.566 4.640 0.008 0.000 0.216 141 D C 0.692 177.005 176.300 0.022 0.000 0.970 141 D CA 1.180 55.193 54.000 0.020 0.000 0.905 141 D CB -0.317 40.495 40.800 0.020 0.000 0.903 141 D HN 0.429 nan 8.370 nan 0.000 0.508 142 K N -1.399 119.016 120.400 0.026 0.000 3.269 142 K HA -0.097 4.227 4.320 0.008 0.000 0.269 142 K C -1.145 175.475 176.600 0.034 0.000 1.234 142 K CA 0.459 56.763 56.287 0.028 0.000 0.802 142 K CB -1.829 30.685 32.500 0.022 0.000 1.416 142 K HN 0.145 nan 8.250 nan 0.000 0.525 143 S N 0.824 116.547 115.700 0.039 0.000 2.475 143 S HA 0.442 4.917 4.470 0.008 0.000 0.281 143 S C -0.087 174.549 174.600 0.059 0.000 1.198 143 S CA -0.621 57.606 58.200 0.045 0.000 1.063 143 S CB 1.664 64.889 63.200 0.041 0.000 0.972 143 S HN 0.281 nan 8.310 nan 0.000 0.486 144 S N 2.396 118.137 115.700 0.070 0.000 2.578 144 S HA 0.634 5.108 4.470 0.008 0.000 0.283 144 S C 0.204 174.866 174.600 0.103 0.000 1.195 144 S CA -0.804 57.455 58.200 0.097 0.000 1.050 144 S CB 1.211 64.474 63.200 0.106 0.000 1.012 144 S HN 0.796 nan 8.310 nan 0.000 0.511 145 T N 0.623 115.247 114.554 0.117 0.000 2.864 145 T HA 0.540 4.894 4.350 0.008 0.000 0.299 145 T C -0.950 173.838 174.700 0.147 0.000 1.011 145 T CA -0.554 61.611 62.100 0.108 0.000 0.975 145 T CB 0.135 69.037 68.868 0.056 0.000 0.962 145 T HN 0.333 nan 8.240 nan 0.000 0.448 146 F N 2.943 122.887 119.950 -0.010 0.000 2.371 146 F HA 0.499 5.030 4.527 0.006 0.000 0.363 146 F C 0.110 175.791 175.800 -0.199 0.000 1.122 146 F CA -0.832 57.134 58.000 -0.055 0.000 1.129 146 F CB 0.832 39.808 39.000 -0.039 0.000 1.173 146 F HN 0.647 nan 8.300 nan 0.000 0.489 147 E N 6.767 126.578 120.200 -0.649 0.000 2.145 147 E HA 0.324 4.678 4.350 0.008 0.000 0.270 147 E C -1.222 174.724 176.600 -1.091 0.000 0.906 147 E CA -0.762 55.171 56.400 -0.779 0.000 0.761 147 E CB 2.090 31.487 29.700 -0.505 0.000 1.116 147 E HN 0.453 nan 8.360 nan 0.000 0.408 148 L N 4.366 124.842 121.223 -1.245 0.000 2.334 148 L HA 0.563 4.908 4.340 0.008 0.000 0.276 148 L C -1.452 174.924 176.870 -0.823 0.000 1.014 148 L CA -0.523 53.773 54.840 -0.907 0.000 0.815 148 L CB 0.785 42.314 42.059 -0.883 0.000 1.268 148 L HN 0.563 nan 8.230 nan 0.000 0.428 149 F N 2.726 122.574 119.950 -0.169 0.000 2.532 149 F HA 0.376 4.906 4.527 0.005 0.000 0.321 149 F C 0.431 176.214 175.800 -0.028 0.000 1.089 149 F CA -0.859 57.075 58.000 -0.111 0.000 0.926 149 F CB 1.655 40.569 39.000 -0.144 0.000 1.168 149 F HN 0.570 nan 8.300 nan 0.000 0.459 150 N N 0.187 118.984 118.700 0.161 0.000 2.447 150 N HA 0.178 4.922 4.740 0.008 0.000 0.271 150 N C 0.472 176.044 175.510 0.104 0.000 1.226 150 N CA -0.668 52.456 53.050 0.122 0.000 0.980 150 N CB 0.403 38.952 38.487 0.103 0.000 1.206 150 N HN 0.606 nan 8.380 nan 0.000 0.558 151 E N -0.964 119.286 120.200 0.084 0.000 2.333 151 E HA -0.234 4.121 4.350 0.008 0.000 0.200 151 E C 0.949 177.578 176.600 0.049 0.000 1.010 151 E CA 1.425 57.863 56.400 0.063 0.000 0.841 151 E CB -0.157 29.578 29.700 0.058 0.000 0.757 151 E HN 0.657 nan 8.360 nan 0.000 0.508 152 K N -0.284 120.147 120.400 0.051 0.000 2.379 152 K HA 0.168 4.492 4.320 0.008 0.000 0.194 152 K C 1.100 177.718 176.600 0.029 0.000 1.031 152 K CA 0.722 57.031 56.287 0.036 0.000 1.037 152 K CB 0.350 32.871 32.500 0.036 0.000 0.824 152 K HN 0.240 nan 8.250 nan 0.000 0.516 153 G N 0.424 109.252 108.800 0.046 0.000 2.159 153 G HA2 -0.233 3.732 3.960 0.008 0.000 0.227 153 G HA3 -0.233 3.732 3.960 0.008 0.000 0.227 153 G C -0.433 174.515 174.900 0.080 0.000 0.986 153 G CA 0.211 45.325 45.100 0.023 0.000 0.651 153 G HN 0.412 nan 8.290 nan 0.000 0.523 154 E N -0.735 119.534 120.200 0.115 0.000 2.280 154 E HA 0.645 5.000 4.350 0.008 0.000 0.261 154 E C -0.097 176.606 176.600 0.172 0.000 1.088 154 E CA -1.034 55.434 56.400 0.114 0.000 0.915 154 E CB 1.335 31.057 29.700 0.037 0.000 1.141 154 E HN 0.151 nan 8.360 nan 0.000 0.433 155 L N 1.815 123.022 121.223 -0.026 0.000 2.278 155 L HA 0.115 4.459 4.340 0.008 0.000 0.287 155 L C 0.548 177.298 176.870 -0.200 0.000 1.072 155 L CA 0.577 55.203 54.840 -0.357 0.000 0.819 155 L CB 0.657 42.390 42.059 -0.543 0.000 1.176 155 L HN 0.637 nan 8.230 nan 0.000 0.435 156 S N 4.812 120.435 115.700 -0.129 0.000 2.412 156 S HA 0.227 4.701 4.470 0.008 0.000 0.223 156 S C 0.269 175.052 174.600 0.305 0.000 1.048 156 S CA 0.295 58.572 58.200 0.128 0.000 0.954 156 S CB -0.295 63.010 63.200 0.176 0.000 0.840 156 S HN 0.577 nan 8.310 nan 0.000 0.503 157 F N 0.133 120.070 119.950 -0.022 0.000 2.662 157 F HA 0.827 5.360 4.527 0.009 0.000 0.312 157 F C -1.164 174.550 175.800 -0.143 0.000 1.113 157 F CA -1.319 56.620 58.000 -0.102 0.000 0.951 157 F CB 1.666 40.507 39.000 -0.265 0.000 1.344 157 F HN -0.036 nan 8.300 nan 0.000 0.462 158 K N 2.521 122.865 120.400 -0.093 0.000 2.535 158 K HA 0.630 4.954 4.320 0.008 0.000 0.250 158 K C -2.468 174.156 176.600 0.041 0.000 0.948 158 K CA -0.839 55.384 56.287 -0.106 0.000 0.796 158 K CB 2.344 34.830 32.500 -0.024 0.000 1.216 158 K HN 0.884 nan 8.250 nan 0.000 0.432 159 L N 6.401 127.741 121.223 0.196 0.000 2.294 159 L HA 0.500 4.845 4.340 0.008 0.000 0.283 159 L C -1.262 175.716 176.870 0.180 0.000 1.015 159 L CA -0.299 54.700 54.840 0.264 0.000 0.831 159 L CB 0.951 43.248 42.059 0.397 0.000 1.217 159 L HN 0.604 nan 8.230 nan 0.000 0.420 160 I N 4.336 124.981 120.570 0.125 0.000 2.353 160 I HA 0.399 4.573 4.170 0.008 0.000 0.293 160 I C -0.151 176.022 176.117 0.094 0.000 0.992 160 I CA -0.065 61.292 61.300 0.095 0.000 1.268 160 I CB 1.560 39.598 38.000 0.064 0.000 1.387 160 I HN 0.571 nan 8.210 nan 0.000 0.478 161 T N 6.057 120.660 114.554 0.082 0.000 2.841 161 T HA 0.494 4.848 4.350 0.008 0.000 0.285 161 T C -0.252 174.480 174.700 0.053 0.000 0.991 161 T CA -0.734 61.406 62.100 0.066 0.000 0.966 161 T CB 1.409 70.313 68.868 0.061 0.000 0.962 161 T HN 0.458 nan 8.240 nan 0.000 0.438 162 R N 0.911 121.438 120.500 0.044 0.000 2.674 162 R HA 0.681 5.025 4.340 0.008 0.000 0.266 162 R C 1.602 177.920 176.300 0.031 0.000 1.016 162 R CA -0.583 55.539 56.100 0.036 0.000 1.062 162 R CB 0.767 31.086 30.300 0.032 0.000 1.142 162 R HN 0.726 nan 8.270 nan 0.000 0.517 163 A N 1.539 124.375 122.820 0.027 0.000 1.940 163 A HA -0.265 4.059 4.320 0.008 0.000 0.221 163 A C 1.290 178.886 177.584 0.020 0.000 1.190 163 A CA 2.341 54.392 52.037 0.023 0.000 0.647 163 A CB -0.684 18.328 19.000 0.020 0.000 0.821 163 A HN 0.927 nan 8.150 nan 0.000 0.457 164 D N -1.557 118.855 120.400 0.021 0.000 2.378 164 D HA -0.057 4.587 4.640 0.008 0.000 0.227 164 D C 0.411 176.723 176.300 0.020 0.000 1.012 164 D CA 0.974 54.985 54.000 0.019 0.000 0.905 164 D CB -0.260 40.551 40.800 0.018 0.000 0.895 164 D HN 0.603 nan 8.370 nan 0.000 0.532 165 K N -0.342 120.072 120.400 0.023 0.000 3.509 165 K HA -0.143 4.182 4.320 0.008 0.000 0.302 165 K C -0.010 176.608 176.600 0.030 0.000 1.355 165 K CA 0.750 57.051 56.287 0.024 0.000 0.953 165 K CB -1.931 30.579 32.500 0.018 0.000 1.321 165 K HN 0.421 nan 8.250 nan 0.000 0.461 166 S N 0.154 115.873 115.700 0.031 0.000 2.576 166 S HA 0.504 4.979 4.470 0.008 0.000 0.276 166 S C 0.070 174.697 174.600 0.046 0.000 1.339 166 S CA -0.502 57.720 58.200 0.036 0.000 1.039 166 S CB 2.226 65.445 63.200 0.032 0.000 0.902 166 S HN 0.205 nan 8.310 nan 0.000 0.516 167 S N 0.067 115.800 115.700 0.054 0.000 2.632 167 S HA 0.784 5.259 4.470 0.008 0.000 0.289 167 S C -1.240 173.409 174.600 0.081 0.000 1.115 167 S CA -0.631 57.614 58.200 0.074 0.000 0.889 167 S CB 1.826 65.077 63.200 0.086 0.000 1.116 167 S HN 0.846 nan 8.310 nan 0.000 0.486 168 T N 2.713 117.329 114.554 0.102 0.000 3.050 168 T HA 0.343 4.698 4.350 0.008 0.000 0.310 168 T C -1.536 173.253 174.700 0.149 0.000 0.978 168 T CA -0.264 61.890 62.100 0.091 0.000 1.013 168 T CB 0.308 69.203 68.868 0.045 0.000 1.000 168 T HN 0.440 nan 8.240 nan 0.000 0.447 169 F N 3.332 123.293 119.950 0.019 0.000 2.334 169 F HA 0.524 5.056 4.527 0.009 0.000 0.367 169 F C 0.218 176.003 175.800 -0.025 0.000 1.115 169 F CA -0.543 57.494 58.000 0.061 0.000 1.116 169 F CB 0.550 39.604 39.000 0.091 0.000 1.230 169 F HN 0.438 nan 8.300 nan 0.000 0.484 170 E N 5.560 125.469 120.200 -0.486 0.000 2.179 170 E HA 0.493 4.847 4.350 0.008 0.000 0.275 170 E C -1.557 174.620 176.600 -0.704 0.000 0.945 170 E CA -1.009 55.071 56.400 -0.535 0.000 0.792 170 E CB 2.462 31.904 29.700 -0.431 0.000 1.125 170 E HN 0.523 nan 8.360 nan 0.000 0.397 171 L N 3.207 124.043 121.223 -0.645 0.000 2.354 171 L HA 0.583 4.928 4.340 0.008 0.000 0.269 171 L C -1.598 174.885 176.870 -0.645 0.000 1.005 171 L CA -0.308 54.299 54.840 -0.389 0.000 0.819 171 L CB 0.974 43.070 42.059 0.062 0.000 1.311 171 L HN 0.461 nan 8.230 nan 0.000 0.423 172 F N 1.659 121.596 119.950 -0.021 0.000 2.631 172 F HA 0.626 5.156 4.527 0.006 0.000 0.328 172 F C -0.018 175.780 175.800 -0.004 0.000 1.067 172 F CA -0.686 57.287 58.000 -0.046 0.000 0.969 172 F CB 1.705 40.660 39.000 -0.075 0.000 1.332 172 F HN 0.604 nan 8.300 nan 0.000 0.490 173 N N -0.973 117.845 118.700 0.198 0.000 2.761 173 N HA 0.255 4.999 4.740 0.008 0.000 0.283 173 N C 0.374 175.941 175.510 0.096 0.000 1.377 173 N CA -0.696 52.425 53.050 0.119 0.000 0.791 173 N CB 0.378 38.916 38.487 0.084 0.000 1.540 173 N HN 0.636 nan 8.380 nan 0.000 0.539 174 E N 0.389 120.631 120.200 0.069 0.000 2.108 174 E HA -0.320 4.035 4.350 0.008 0.000 0.203 174 E C 0.909 177.534 176.600 0.042 0.000 1.022 174 E CA 1.831 58.261 56.400 0.050 0.000 0.823 174 E CB -0.081 29.644 29.700 0.042 0.000 0.744 174 E HN 0.586 nan 8.360 nan 0.000 0.456 175 K N -0.065 120.363 120.400 0.046 0.000 2.611 175 K HA -0.023 4.302 4.320 0.008 0.000 0.193 175 K C 0.482 177.103 176.600 0.034 0.000 1.026 175 K CA 0.623 56.933 56.287 0.038 0.000 1.063 175 K CB -0.710 31.815 32.500 0.041 0.000 0.839 175 K HN 0.433 nan 8.250 nan 0.000 0.505 176 G N 1.706 110.528 108.800 0.036 0.000 2.323 176 G HA2 -0.281 3.684 3.960 0.008 0.000 0.292 176 G HA3 -0.281 3.684 3.960 0.008 0.000 0.292 176 G C -0.449 174.481 174.900 0.050 0.000 1.040 176 G CA 0.805 45.908 45.100 0.005 0.000 0.942 176 G HN 0.538 nan 8.290 nan 0.000 0.506 177 E N -1.667 118.619 120.200 0.143 0.000 2.433 177 E HA 0.601 4.955 4.350 0.008 0.000 0.273 177 E C 0.311 177.001 176.600 0.151 0.000 0.950 177 E CA -1.156 55.336 56.400 0.154 0.000 0.796 177 E CB 1.280 31.010 29.700 0.050 0.000 1.330 177 E HN 0.141 nan 8.360 nan 0.000 0.455 178 L N 1.985 123.116 121.223 -0.154 0.000 2.462 178 L HA 0.042 4.387 4.340 0.008 0.000 0.272 178 L C 0.998 177.561 176.870 -0.511 0.000 1.166 178 L CA 0.390 54.837 54.840 -0.656 0.000 0.880 178 L CB 0.505 41.847 42.059 -1.196 0.000 1.142 178 L HN 0.660 nan 8.230 nan 0.000 0.473 179 S N 3.328 118.853 115.700 -0.292 0.000 2.505 179 S HA 0.184 4.659 4.470 0.008 0.000 0.216 179 S C -0.082 174.680 174.600 0.270 0.000 1.018 179 S CA -0.360 57.861 58.200 0.034 0.000 0.911 179 S CB 0.397 63.640 63.200 0.071 0.000 0.818 179 S HN 0.464 nan 8.310 nan 0.000 0.497 180 F N 0.883 120.796 119.950 -0.062 0.000 2.672 180 F HA 0.634 5.167 4.527 0.009 0.000 0.311 180 F C -1.757 174.023 175.800 -0.033 0.000 1.113 180 F CA -0.744 57.286 58.000 0.050 0.000 0.996 180 F CB 1.278 40.271 39.000 -0.011 0.000 1.286 180 F HN -0.005 nan 8.300 nan 0.000 0.441 181 K N 6.159 126.033 120.400 -0.877 0.000 2.535 181 K HA 0.631 4.956 4.320 0.008 0.000 0.250 181 K C -2.436 173.593 176.600 -0.950 0.000 0.948 181 K CA -0.824 55.034 56.287 -0.715 0.000 0.796 181 K CB 2.035 34.387 32.500 -0.246 0.000 1.216 181 K HN 0.769 nan 8.250 nan 0.000 0.432 182 L N 6.054 126.937 121.223 -0.566 0.000 2.313 182 L HA 0.550 4.894 4.340 0.008 0.000 0.283 182 L C -1.356 175.511 176.870 -0.004 0.000 1.013 182 L CA -0.340 54.387 54.840 -0.189 0.000 0.816 182 L CB 1.181 43.290 42.059 0.083 0.000 1.236 182 L HN 0.637 nan 8.230 nan 0.000 0.419 183 I N 4.766 125.344 120.570 0.014 0.000 2.328 183 I HA 0.345 4.519 4.170 0.008 0.000 0.287 183 I C -0.283 175.871 176.117 0.061 0.000 1.012 183 I CA -0.160 61.164 61.300 0.041 0.000 1.195 183 I CB 1.561 39.576 38.000 0.025 0.000 1.350 183 I HN 0.591 nan 8.210 nan 0.000 0.464 184 T N 5.608 120.201 114.554 0.065 0.000 2.895 184 T HA 0.578 4.932 4.350 0.008 0.000 0.283 184 T C -0.167 174.560 174.700 0.045 0.000 1.014 184 T CA -0.740 61.394 62.100 0.057 0.000 1.037 184 T CB 1.531 70.433 68.868 0.056 0.000 1.006 184 T HN 0.382 nan 8.240 nan 0.000 0.468 185 R N 0.553 121.076 120.500 0.037 0.000 2.637 185 R HA 0.639 4.984 4.340 0.008 0.000 0.291 185 R C 1.138 177.453 176.300 0.025 0.000 0.963 185 R CA -0.516 55.602 56.100 0.030 0.000 0.901 185 R CB 0.950 31.267 30.300 0.027 0.000 1.160 185 R HN 0.738 nan 8.270 nan 0.000 0.457 186 A N 1.950 124.784 122.820 0.022 0.000 2.131 186 A HA -0.164 4.161 4.320 0.008 0.000 0.220 186 A C 0.657 178.249 177.584 0.014 0.000 1.158 186 A CA 1.754 53.801 52.037 0.017 0.000 0.665 186 A CB -0.443 18.567 19.000 0.016 0.000 0.795 186 A HN 0.827 nan 8.150 nan 0.000 0.460 187 D N -1.831 118.578 120.400 0.014 0.000 2.413 187 D HA 0.193 4.838 4.640 0.008 0.000 0.237 187 D C 0.531 176.837 176.300 0.011 0.000 1.171 187 D CA 0.367 54.374 54.000 0.011 0.000 0.839 187 D CB 0.148 40.955 40.800 0.012 0.000 0.950 187 D HN 0.345 nan 8.370 nan 0.000 0.499 188 K N -0.410 119.998 120.400 0.013 0.000 5.642 188 K HA -0.223 4.102 4.320 0.008 0.000 0.459 188 K C 0.472 177.083 176.600 0.019 0.000 0.362 188 K CA 1.548 57.842 56.287 0.013 0.000 1.950 188 K CB -1.999 30.504 32.500 0.006 0.000 0.644 188 K HN 0.374 nan 8.250 nan 0.000 0.651 189 S N 1.426 117.136 115.700 0.018 0.000 2.715 189 S HA 0.203 4.677 4.470 0.008 0.000 0.318 189 S C 0.140 174.761 174.600 0.035 0.000 1.242 189 S CA 0.398 58.612 58.200 0.023 0.000 1.044 189 S CB 0.338 63.551 63.200 0.021 0.000 0.760 189 S HN 0.679 nan 8.310 nan 0.000 0.501 190 S N 2.156 117.884 115.700 0.045 0.000 2.651 190 S HA 0.785 5.260 4.470 0.008 0.000 0.279 190 S C -0.908 173.742 174.600 0.083 0.000 1.148 190 S CA -0.940 57.301 58.200 0.069 0.000 0.837 190 S CB 1.778 65.032 63.200 0.091 0.000 1.138 190 S HN 0.788 nan 8.310 nan 0.000 0.478 191 T N 2.056 116.668 114.554 0.096 0.000 2.847 191 T HA 0.514 4.869 4.350 0.008 0.000 0.291 191 T C -1.629 173.154 174.700 0.137 0.000 0.998 191 T CA -0.271 61.890 62.100 0.102 0.000 0.967 191 T CB 0.443 69.343 68.868 0.053 0.000 0.954 191 T HN 0.559 nan 8.240 nan 0.000 0.441 192 F N 3.024 122.985 119.950 0.018 0.000 2.426 192 F HA 0.612 5.144 4.527 0.008 0.000 0.348 192 F C -0.069 175.762 175.800 0.053 0.000 1.124 192 F CA -0.554 57.476 58.000 0.050 0.000 1.008 192 F CB 0.920 40.019 39.000 0.166 0.000 1.139 192 F HN 0.463 nan 8.300 nan 0.000 0.452 193 E N 6.369 126.326 120.200 -0.404 0.000 2.248 193 E HA 0.552 4.907 4.350 0.008 0.000 0.267 193 E C -1.431 175.000 176.600 -0.282 0.000 0.877 193 E CA -0.835 55.394 56.400 -0.285 0.000 0.759 193 E CB 2.733 32.284 29.700 -0.249 0.000 1.182 193 E HN 0.602 nan 8.360 nan 0.000 0.418 194 L N 2.732 123.847 121.223 -0.179 0.000 2.362 194 L HA 0.597 4.941 4.340 0.008 0.000 0.271 194 L C -1.060 175.643 176.870 -0.277 0.000 1.002 194 L CA -0.817 54.014 54.840 -0.015 0.000 0.818 194 L CB 1.067 43.192 42.059 0.111 0.000 1.298 194 L HN 0.447 nan 8.230 nan 0.000 0.420 195 F N 0.724 120.708 119.950 0.057 0.000 2.522 195 F HA 0.421 4.952 4.527 0.008 0.000 0.324 195 F C 0.465 176.293 175.800 0.046 0.000 1.077 195 F CA -0.816 57.208 58.000 0.040 0.000 0.944 195 F CB 1.539 40.544 39.000 0.009 0.000 1.175 195 F HN 0.545 nan 8.300 nan 0.000 0.468 196 N N 0.579 119.391 118.700 0.186 0.000 2.443 196 N HA 0.136 4.880 4.740 0.008 0.000 0.294 196 N C 0.671 176.254 175.510 0.122 0.000 1.289 196 N CA -0.267 52.855 53.050 0.121 0.000 0.966 196 N CB 0.154 38.691 38.487 0.084 0.000 1.122 196 N HN 0.515 nan 8.380 nan 0.000 0.569 197 E N -0.177 120.074 120.200 0.085 0.000 2.058 197 E HA -0.108 4.247 4.350 0.008 0.000 0.194 197 E C 1.146 177.790 176.600 0.073 0.000 0.997 197 E CA 1.736 58.178 56.400 0.071 0.000 0.801 197 E CB -0.156 29.576 29.700 0.053 0.000 0.746 197 E HN 0.569 nan 8.360 nan 0.000 0.450 198 K N -0.854 119.590 120.400 0.074 0.000 2.525 198 K HA 0.080 4.404 4.320 0.008 0.000 0.192 198 K C 0.619 177.271 176.600 0.087 0.000 1.029 198 K CA 0.530 56.858 56.287 0.069 0.000 1.029 198 K CB 0.287 32.823 32.500 0.059 0.000 0.814 198 K HN 0.312 nan 8.250 nan 0.000 0.503 199 G N 2.002 110.876 108.800 0.123 0.000 2.147 199 G HA2 -0.268 3.697 3.960 0.008 0.000 0.244 199 G HA3 -0.268 3.697 3.960 0.008 0.000 0.244 199 G C -0.412 174.642 174.900 0.257 0.000 1.005 199 G CA 0.031 45.224 45.100 0.154 0.000 0.713 199 G HN 0.386 nan 8.290 nan 0.000 0.515 200 E N -0.890 119.448 120.200 0.230 0.000 2.283 200 E HA 0.594 4.949 4.350 0.008 0.000 0.271 200 E C 0.435 177.142 176.600 0.178 0.000 1.031 200 E CA -1.007 55.519 56.400 0.210 0.000 0.868 200 E CB 1.450 31.210 29.700 0.100 0.000 1.094 200 E HN 0.245 nan 8.360 nan 0.000 0.401 201 L N 2.184 123.417 121.223 0.017 0.000 2.455 201 L HA 0.022 4.367 4.340 0.008 0.000 0.272 201 L C 0.560 177.325 176.870 -0.175 0.000 1.174 201 L CA 0.936 55.556 54.840 -0.367 0.000 0.869 201 L CB 0.715 42.571 42.059 -0.337 0.000 1.130 201 L HN 0.648 nan 8.230 nan 0.000 0.474 202 S N 3.588 119.190 115.700 -0.164 0.000 2.589 202 S HA 0.300 4.775 4.470 0.008 0.000 0.235 202 S C -0.058 174.606 174.600 0.105 0.000 1.051 202 S CA -0.309 57.888 58.200 -0.004 0.000 0.978 202 S CB -0.022 63.203 63.200 0.042 0.000 0.929 202 S HN 0.474 nan 8.310 nan 0.000 0.523 203 F N 1.519 121.401 119.950 -0.113 0.000 2.604 203 F HA 0.694 5.225 4.527 0.007 0.000 0.316 203 F C -1.357 174.438 175.800 -0.008 0.000 1.136 203 F CA -0.615 57.380 58.000 -0.008 0.000 0.989 203 F CB 1.535 40.563 39.000 0.046 0.000 1.258 203 F HN -0.003 nan 8.300 nan 0.000 0.451 204 K N 6.061 126.180 120.400 -0.468 0.000 2.468 204 K HA 0.722 5.046 4.320 0.008 0.000 0.252 204 K C -2.429 173.967 176.600 -0.340 0.000 0.932 204 K CA -0.882 55.271 56.287 -0.224 0.000 0.794 204 K CB 2.103 34.567 32.500 -0.059 0.000 1.241 204 K HN 0.700 nan 8.250 nan 0.000 0.428 205 L N 5.841 127.038 121.223 -0.043 0.000 2.376 205 L HA 0.554 4.899 4.340 0.008 0.000 0.275 205 L C -1.602 175.314 176.870 0.076 0.000 0.987 205 L CA -0.347 54.479 54.840 -0.023 0.000 0.828 205 L CB 1.433 43.546 42.059 0.090 0.000 1.249 205 L HN 0.662 nan 8.230 nan 0.000 0.409 206 I N 4.641 125.220 120.570 0.015 0.000 2.328 206 I HA 0.278 4.453 4.170 0.008 0.000 0.287 206 I C -0.292 175.827 176.117 0.003 0.000 1.012 206 I CA -0.333 60.989 61.300 0.037 0.000 1.195 206 I CB 1.545 39.575 38.000 0.050 0.000 1.350 206 I HN 0.574 nan 8.210 nan 0.000 0.464 207 T N 6.438 121.002 114.554 0.017 0.000 2.728 207 T HA 0.343 4.697 4.350 0.008 0.000 0.296 207 T C 0.492 175.194 174.700 0.003 0.000 0.940 207 T CA -0.566 61.531 62.100 -0.004 0.000 1.013 207 T CB 0.491 69.354 68.868 -0.008 0.000 0.912 207 T HN 0.433 nan 8.240 nan 0.000 0.484 208 R N 1.654 122.150 120.500 -0.008 0.000 2.726 208 R HA 0.393 4.737 4.340 0.008 0.000 0.272 208 R C 1.848 178.148 176.300 -0.001 0.000 1.097 208 R CA -0.166 55.934 56.100 -0.001 0.000 1.198 208 R CB 0.183 30.480 30.300 -0.006 0.000 1.114 208 R HN 0.746 nan 8.270 nan 0.000 0.550 209 A N 1.807 124.630 122.820 0.004 0.000 1.916 209 A HA -0.309 4.016 4.320 0.008 0.000 0.224 209 A C 1.281 178.862 177.584 -0.003 0.000 1.366 209 A CA 2.604 54.643 52.037 0.003 0.000 0.692 209 A CB -0.799 18.205 19.000 0.007 0.000 0.841 209 A HN 0.894 nan 8.150 nan 0.000 0.480 210 D N -2.621 117.774 120.400 -0.008 0.000 2.328 210 D HA 0.357 5.002 4.640 0.008 0.000 0.221 210 D C 1.103 177.389 176.300 -0.024 0.000 1.072 210 D CA 1.010 55.002 54.000 -0.014 0.000 0.850 210 D CB -0.527 40.265 40.800 -0.014 0.000 0.922 210 D HN 1.227 nan 8.370 nan 0.000 0.516 211 G N 0.398 109.183 108.800 -0.025 0.000 2.176 211 G HA2 -0.284 3.680 3.960 0.008 0.000 0.253 211 G HA3 -0.284 3.680 3.960 0.008 0.000 0.253 211 G C 0.523 175.395 174.900 -0.048 0.000 0.979 211 G CA 0.444 45.523 45.100 -0.034 0.000 0.641 211 G HN 0.763 nan 8.290 nan 0.000 0.530 212 T N -1.152 113.372 114.554 -0.049 0.000 2.898 212 T HA 0.662 5.016 4.350 0.008 0.000 0.301 212 T C 0.237 174.899 174.700 -0.062 0.000 1.049 212 T CA -0.070 61.989 62.100 -0.067 0.000 1.095 212 T CB 1.717 70.544 68.868 -0.068 0.000 0.976 212 T HN 0.555 nan 8.240 nan 0.000 0.539 213 R N 1.244 121.695 120.500 -0.082 0.000 2.686 213 R HA 0.564 4.909 4.340 0.008 0.000 0.283 213 R C -1.063 175.160 176.300 -0.129 0.000 0.978 213 R CA -0.887 55.159 56.100 -0.090 0.000 0.897 213 R CB 2.026 32.272 30.300 -0.091 0.000 1.192 213 R HN 0.562 nan 8.270 nan 0.000 0.457 214 L N 2.646 123.777 121.223 -0.154 0.000 2.305 214 L HA 0.402 4.746 4.340 0.008 0.000 0.284 214 L C -0.295 176.317 176.870 -0.429 0.000 1.013 214 L CA -0.448 54.213 54.840 -0.299 0.000 0.819 214 L CB 1.654 43.555 42.059 -0.263 0.000 1.227 214 L HN 0.494 nan 8.230 nan 0.000 0.417 215 E N 3.609 123.492 120.200 -0.528 0.000 2.158 215 E HA 0.419 4.774 4.350 0.008 0.000 0.271 215 E C -1.659 174.533 176.600 -0.680 0.000 0.911 215 E CA -0.748 55.335 56.400 -0.529 0.000 0.767 215 E CB 1.901 31.426 29.700 -0.292 0.000 1.120 215 E HN 0.300 nan 8.360 nan 0.000 0.405 216 Y N 0.992 121.059 120.300 -0.388 0.000 2.341 216 Y HA 0.366 4.921 4.550 0.008 0.000 0.338 216 Y C 0.177 175.896 175.900 -0.302 0.000 0.965 216 Y CA -0.498 57.434 58.100 -0.279 0.000 1.108 216 Y CB 2.278 40.599 38.460 -0.232 0.000 1.180 216 Y HN 0.357 nan 8.280 nan 0.000 0.458 217 T N 0.824 115.406 114.554 0.046 0.000 2.906 217 T HA 0.512 4.866 4.350 0.008 0.000 0.295 217 T C 0.523 175.288 174.700 0.109 0.000 1.075 217 T CA -0.379 61.797 62.100 0.126 0.000 1.005 217 T CB 1.698 70.669 68.868 0.171 0.000 1.136 217 T HN 0.917 nan 8.240 nan 0.000 0.498 218 G N 1.688 110.562 108.800 0.123 0.000 2.283 218 G HA2 -0.244 3.720 3.960 0.008 0.000 0.280 218 G HA3 -0.244 3.720 3.960 0.008 0.000 0.280 218 G C 0.174 175.104 174.900 0.051 0.000 1.029 218 G CA 0.036 45.184 45.100 0.079 0.000 0.840 218 G HN 0.771 nan 8.290 nan 0.000 0.505 219 I N 0.268 120.863 120.570 0.042 0.000 2.752 219 I HA 0.103 4.278 4.170 0.008 0.000 0.289 219 I C 1.006 177.124 176.117 0.003 0.000 1.197 219 I CA 0.332 61.634 61.300 0.003 0.000 1.432 219 I CB 0.411 38.390 38.000 -0.035 0.000 1.359 219 I HN -0.022 nan 8.210 nan 0.000 0.571 220 K N 3.762 124.160 120.400 -0.003 0.000 2.240 220 K HA 0.284 4.609 4.320 0.008 0.000 0.237 220 K C 1.218 177.818 176.600 -0.000 0.000 1.027 220 K CA -0.349 55.940 56.287 0.003 0.000 0.937 220 K CB 0.950 33.452 32.500 0.004 0.000 1.171 220 K HN 0.648 nan 8.250 nan 0.000 0.479 221 S N 0.123 115.827 115.700 0.008 0.000 2.400 221 S HA -0.175 4.300 4.470 0.008 0.000 0.232 221 S C 1.007 175.608 174.600 0.002 0.000 1.025 221 S CA 1.684 59.890 58.200 0.011 0.000 0.993 221 S CB -0.346 62.864 63.200 0.016 0.000 0.808 221 S HN 0.666 nan 8.310 nan 0.000 0.478 222 D N 0.759 121.157 120.400 -0.004 0.000 2.324 222 D HA 0.191 4.836 4.640 0.008 0.000 0.235 222 D C 1.352 177.637 176.300 -0.025 0.000 1.095 222 D CA 0.548 54.541 54.000 -0.011 0.000 0.871 222 D CB -0.866 39.929 40.800 -0.009 0.000 0.906 222 D HN 0.612 nan 8.370 nan 0.000 0.522 223 G N 0.584 109.365 108.800 -0.032 0.000 2.166 223 G HA2 -0.311 3.653 3.960 0.008 0.000 0.260 223 G HA3 -0.311 3.653 3.960 0.008 0.000 0.260 223 G C 0.379 175.239 174.900 -0.067 0.000 0.986 223 G CA 0.713 45.777 45.100 -0.059 0.000 0.683 223 G HN 0.838 nan 8.290 nan 0.000 0.527 224 S N -0.667 115.009 115.700 -0.039 0.000 2.617 224 S HA 0.888 5.362 4.470 0.008 0.000 0.269 224 S C 0.609 175.200 174.600 -0.015 0.000 1.292 224 S CA 0.698 58.880 58.200 -0.029 0.000 1.010 224 S CB 2.506 65.698 63.200 -0.014 0.000 0.944 224 S HN 2.012 nan 8.310 nan 0.000 0.536 225 G N 0.990 109.793 108.800 0.005 0.000 2.428 225 G HA2 0.433 4.398 3.960 0.008 0.000 0.305 225 G HA3 0.433 4.398 3.960 0.008 0.000 0.305 225 G C -1.941 172.994 174.900 0.057 0.000 1.260 225 G CA -1.056 44.064 45.100 0.033 0.000 0.853 225 G HN 0.752 nan 8.290 nan 0.000 0.480 226 K N -0.239 120.203 120.400 0.070 0.000 2.110 226 K HA 0.758 5.083 4.320 0.008 0.000 0.263 226 K C -0.234 176.414 176.600 0.081 0.000 0.975 226 K CA -0.288 56.036 56.287 0.061 0.000 0.895 226 K CB 2.073 34.598 32.500 0.041 0.000 1.060 226 K HN 0.782 nan 8.250 nan 0.000 0.448 227 A N 2.045 124.886 122.820 0.034 0.000 2.469 227 A HA 0.687 5.011 4.320 0.008 0.000 0.299 227 A C -1.348 176.155 177.584 -0.134 0.000 1.098 227 A CA -0.693 51.300 52.037 -0.074 0.000 0.737 227 A CB 1.599 20.628 19.000 0.048 0.000 1.312 227 A HN 0.649 nan 8.150 nan 0.000 0.414 228 K N 1.222 121.469 120.400 -0.254 0.000 2.589 228 K HA 0.314 4.638 4.320 0.008 0.000 0.253 228 K C -1.692 174.781 176.600 -0.212 0.000 0.974 228 K CA -0.128 56.055 56.287 -0.173 0.000 0.835 228 K CB 1.705 34.125 32.500 -0.133 0.000 1.272 228 K HN 0.825 nan 8.250 nan 0.000 0.444 229 E N 3.675 123.794 120.200 -0.135 0.000 2.113 229 E HA 0.255 4.610 4.350 0.008 0.000 0.273 229 E C -1.203 175.330 176.600 -0.111 0.000 0.924 229 E CA -0.771 55.554 56.400 -0.126 0.000 0.764 229 E CB 1.425 31.078 29.700 -0.078 0.000 1.104 229 E HN 0.277 nan 8.360 nan 0.000 0.406 230 V N 6.953 126.791 119.914 -0.127 0.000 2.334 230 V HA 0.242 4.367 4.120 0.008 0.000 0.267 230 V C 0.234 176.223 176.094 -0.175 0.000 1.040 230 V CA -0.324 61.896 62.300 -0.133 0.000 0.866 230 V CB 0.074 31.833 31.823 -0.107 0.000 1.019 230 V HN 0.697 nan 8.190 nan 0.000 0.468 231 L N 3.030 124.081 121.223 -0.286 0.000 2.397 231 L HA 0.562 4.907 4.340 0.008 0.000 0.266 231 L C 0.510 177.155 176.870 -0.375 0.000 1.040 231 L CA -1.233 53.377 54.840 -0.383 0.000 0.800 231 L CB 0.942 42.605 42.059 -0.660 0.000 1.324 231 L HN 0.380 nan 8.230 nan 0.000 0.469 232 K N 0.678 120.893 120.400 -0.308 0.000 2.319 232 K HA 0.194 4.519 4.320 0.008 0.000 0.277 232 K C 0.661 177.160 176.600 -0.169 0.000 1.111 232 K CA 1.120 57.299 56.287 -0.181 0.000 1.093 232 K CB -0.531 31.910 32.500 -0.097 0.000 0.910 232 K HN 0.729 nan 8.250 nan 0.000 0.452 233 G N 2.858 111.604 108.800 -0.090 0.000 2.179 233 G HA2 -0.291 3.673 3.960 0.008 0.000 0.260 233 G HA3 -0.291 3.673 3.960 0.008 0.000 0.260 233 G C -0.584 174.412 174.900 0.159 0.000 0.977 233 G CA 0.687 45.812 45.100 0.041 0.000 0.641 233 G HN 0.803 nan 8.290 nan 0.000 0.533 234 Y N -3.318 116.973 120.300 -0.014 0.000 2.702 234 Y HA 0.703 5.258 4.550 0.008 0.000 0.336 234 Y C -0.894 174.998 175.900 -0.013 0.000 1.203 234 Y CA -1.112 56.980 58.100 -0.013 0.000 1.072 234 Y CB 1.046 39.500 38.460 -0.011 0.000 1.327 234 Y HN 1.216 nan 8.280 nan 0.000 0.456 235 V N 2.671 122.675 119.914 0.151 0.000 2.841 235 V HA 0.778 4.903 4.120 0.008 0.000 0.310 235 V C -1.809 174.354 176.094 0.116 0.000 1.090 235 V CA -1.008 61.322 62.300 0.050 0.000 0.930 235 V CB 1.764 33.580 31.823 -0.012 0.000 1.014 235 V HN 0.899 nan 8.190 nan 0.000 0.425 236 L N 4.726 125.996 121.223 0.079 0.000 2.325 236 L HA 0.734 5.079 4.340 0.008 0.000 0.278 236 L C 0.136 177.016 176.870 0.017 0.000 1.023 236 L CA -0.424 54.461 54.840 0.075 0.000 0.811 236 L CB 1.686 43.805 42.059 0.101 0.000 1.249 236 L HN 0.678 nan 8.230 nan 0.000 0.431 237 E N 0.432 120.641 120.200 0.015 0.000 2.299 237 E HA 0.804 5.158 4.350 0.008 0.000 0.265 237 E C -0.318 176.281 176.600 -0.001 0.000 0.911 237 E CA -0.547 55.851 56.400 -0.003 0.000 0.789 237 E CB 2.720 32.422 29.700 0.002 0.000 1.246 237 E HN 0.779 nan 8.360 nan 0.000 0.427 238 G N 0.217 109.014 108.800 -0.004 0.000 2.512 238 G HA2 0.204 4.169 3.960 0.008 0.000 0.181 238 G HA3 0.204 4.169 3.960 0.008 0.000 0.181 238 G C -0.990 173.919 174.900 0.016 0.000 1.173 238 G CA -0.025 45.078 45.100 0.004 0.000 0.988 238 G HN 0.577 nan 8.290 nan 0.000 0.485 239 T N -1.883 112.686 114.554 0.025 0.000 2.887 239 T HA 0.737 5.092 4.350 0.008 0.000 0.292 239 T C -1.290 173.449 174.700 0.065 0.000 1.087 239 T CA -0.642 61.482 62.100 0.040 0.000 1.009 239 T CB 2.143 71.023 68.868 0.020 0.000 1.203 239 T HN 1.373 nan 8.240 nan 0.000 0.518 240 L N 0.899 122.159 121.223 0.062 0.000 2.346 240 L HA 0.841 5.185 4.340 0.008 0.000 0.276 240 L C -0.680 176.180 176.870 -0.017 0.000 1.006 240 L CA 0.205 55.064 54.840 0.031 0.000 0.817 240 L CB 1.761 43.829 42.059 0.016 0.000 1.272 240 L HN 1.074 nan 8.230 nan 0.000 0.421 241 T N 2.586 117.116 114.554 -0.040 0.000 2.841 241 T HA 0.709 5.063 4.350 0.008 0.000 0.296 241 T C 0.717 175.383 174.700 -0.057 0.000 1.166 241 T CA -0.019 62.057 62.100 -0.040 0.000 1.007 241 T CB 1.480 70.332 68.868 -0.028 0.000 1.253 241 T HN 0.974 nan 8.240 nan 0.000 0.511 242 A N 1.991 124.783 122.820 -0.047 0.000 3.133 242 A HA -0.294 4.031 4.320 0.008 0.000 0.325 242 A C 1.489 179.039 177.584 -0.056 0.000 1.522 242 A CA 2.867 54.877 52.037 -0.045 0.000 1.116 242 A CB -1.444 17.536 19.000 -0.032 0.000 0.760 242 A HN 1.053 nan 8.150 nan 0.000 0.411 243 E N 0.904 121.075 120.200 -0.047 0.000 2.465 243 E HA 0.318 4.672 4.350 0.008 0.000 0.195 243 E C 0.140 176.709 176.600 -0.051 0.000 1.028 243 E CA 0.688 57.058 56.400 -0.050 0.000 0.899 243 E CB -0.394 29.285 29.700 -0.036 0.000 1.032 243 E HN 0.852 nan 8.360 nan 0.000 0.468 244 K N -1.346 119.023 120.400 -0.052 0.000 2.512 244 K HA 0.639 4.964 4.320 0.008 0.000 0.263 244 K C -1.048 175.536 176.600 -0.027 0.000 0.966 244 K CA -0.836 55.426 56.287 -0.042 0.000 0.851 244 K CB 1.516 33.990 32.500 -0.042 0.000 1.395 244 K HN -0.165 nan 8.250 nan 0.000 0.440 245 T N 1.503 116.058 114.554 0.002 0.000 2.779 245 T HA 0.356 4.710 4.350 0.008 0.000 0.280 245 T C -0.942 173.763 174.700 0.008 0.000 0.987 245 T CA -0.485 61.648 62.100 0.056 0.000 0.966 245 T CB 1.450 70.412 68.868 0.156 0.000 0.933 245 T HN 0.541 nan 8.240 nan 0.000 0.442 246 T N 4.427 118.984 114.554 0.004 0.000 2.791 246 T HA 0.552 4.907 4.350 0.008 0.000 0.288 246 T C -0.400 174.290 174.700 -0.017 0.000 0.999 246 T CA -0.542 61.543 62.100 -0.025 0.000 0.952 246 T CB 0.330 69.180 68.868 -0.030 0.000 0.938 246 T HN 0.328 nan 8.240 nan 0.000 0.444 247 L N 3.882 125.087 121.223 -0.030 0.000 2.329 247 L HA 0.859 5.204 4.340 0.008 0.000 0.279 247 L C -0.173 176.690 176.870 -0.012 0.000 1.014 247 L CA -1.262 53.570 54.840 -0.014 0.000 0.814 247 L CB 1.736 43.792 42.059 -0.005 0.000 1.257 247 L HN 0.429 nan 8.230 nan 0.000 0.424 248 V N 1.186 121.101 119.914 0.002 0.000 2.709 248 V HA 0.772 4.896 4.120 0.008 0.000 0.308 248 V C -0.767 175.336 176.094 0.015 0.000 1.062 248 V CA -0.564 61.738 62.300 0.003 0.000 0.901 248 V CB 2.044 33.865 31.823 -0.004 0.000 1.003 248 V HN 0.421 nan 8.190 nan 0.000 0.425 249 V N 4.548 124.472 119.914 0.018 0.000 2.531 249 V HA 0.593 4.717 4.120 0.008 0.000 0.301 249 V C -0.067 176.033 176.094 0.011 0.000 1.034 249 V CA -0.655 61.655 62.300 0.017 0.000 0.865 249 V CB 1.689 33.526 31.823 0.023 0.000 0.995 249 V HN 1.016 nan 8.190 nan 0.000 0.424 250 K N 2.911 123.315 120.400 0.006 0.000 2.203 250 K HA 0.822 5.146 4.320 0.008 0.000 0.251 250 K C -0.939 175.662 176.600 0.002 0.000 0.944 250 K CA -0.797 55.493 56.287 0.004 0.000 0.829 250 K CB 2.330 34.831 32.500 0.003 0.000 1.125 250 K HN 0.706 nan 8.250 nan 0.000 0.430 251 E N 0.871 121.073 120.200 0.002 0.000 2.406 251 E HA 0.292 4.646 4.350 0.008 0.000 0.297 251 E C 0.124 176.725 176.600 0.002 0.000 0.917 251 E CA 0.303 56.703 56.400 0.000 0.000 0.795 251 E CB 0.982 30.681 29.700 -0.001 0.000 1.285 251 E HN 0.646 nan 8.360 nan 0.000 0.400 252 G N 3.436 112.236 108.800 0.001 0.000 2.698 252 G HA2 -0.428 3.536 3.960 0.008 0.000 0.346 252 G HA3 -0.428 3.536 3.960 0.008 0.000 0.346 252 G C 0.954 175.856 174.900 0.003 0.000 1.287 252 G CA 1.490 46.591 45.100 0.002 0.000 0.990 252 G HN 1.228 nan 8.290 nan 0.000 0.545 253 T N -1.306 113.250 114.554 0.004 0.000 3.188 253 T HA 0.461 4.815 4.350 0.008 0.000 0.250 253 T C 0.643 175.346 174.700 0.005 0.000 1.077 253 T CA 0.850 62.952 62.100 0.004 0.000 0.967 253 T CB -0.010 68.860 68.868 0.004 0.000 1.006 253 T HN 1.766 nan 8.240 nan 0.000 0.552 254 V N 0.206 120.124 119.914 0.007 0.000 2.581 254 V HA 0.761 4.886 4.120 0.008 0.000 0.303 254 V C -1.089 175.010 176.094 0.008 0.000 1.041 254 V CA -0.296 62.010 62.300 0.009 0.000 0.907 254 V CB 2.059 33.890 31.823 0.014 0.000 0.994 254 V HN 0.285 nan 8.190 nan 0.000 0.442 255 T N 7.749 122.308 114.554 0.008 0.000 2.847 255 T HA 0.522 4.877 4.350 0.008 0.000 0.291 255 T C -0.828 173.876 174.700 0.006 0.000 0.998 255 T CA -0.148 61.955 62.100 0.005 0.000 0.967 255 T CB 1.047 69.915 68.868 -0.001 0.000 0.954 255 T HN 0.853 nan 8.240 nan 0.000 0.441 256 L N 3.297 124.527 121.223 0.012 0.000 2.282 256 L HA 0.711 5.055 4.340 0.008 0.000 0.288 256 L C -0.343 176.523 176.870 -0.006 0.000 1.033 256 L CA 0.180 55.031 54.840 0.018 0.000 0.807 256 L CB 1.391 43.481 42.059 0.052 0.000 1.209 256 L HN 0.506 nan 8.230 nan 0.000 0.423 257 S N 4.815 120.487 115.700 -0.047 0.000 2.498 257 S HA 0.457 4.931 4.470 0.008 0.000 0.317 257 S C -0.701 173.797 174.600 -0.170 0.000 1.090 257 S CA -0.664 57.485 58.200 -0.086 0.000 1.089 257 S CB 0.961 64.107 63.200 -0.091 0.000 0.997 257 S HN 0.554 nan 8.310 nan 0.000 0.470 258 K N 3.106 123.415 120.400 -0.153 0.000 2.213 258 K HA 0.366 4.691 4.320 0.008 0.000 0.270 258 K C -0.994 175.487 176.600 -0.199 0.000 1.002 258 K CA -0.424 55.714 56.287 -0.249 0.000 0.868 258 K CB 0.506 32.907 32.500 -0.166 0.000 1.093 258 K HN 0.613 nan 8.250 nan 0.000 0.454 259 N N 4.183 122.725 118.700 -0.263 0.000 2.354 259 N HA 0.394 5.138 4.740 0.008 0.000 0.287 259 N C -1.146 174.273 175.510 -0.152 0.000 1.016 259 N CA -0.584 52.358 53.050 -0.180 0.000 0.871 259 N CB 1.762 40.134 38.487 -0.190 0.000 1.299 259 N HN 0.326 nan 8.380 nan 0.000 0.482 260 I N 1.594 122.117 120.570 -0.077 0.000 2.382 260 I HA 0.267 4.441 4.170 0.008 0.000 0.286 260 I C 0.548 176.649 176.117 -0.027 0.000 1.002 260 I CA -0.634 60.641 61.300 -0.041 0.000 1.135 260 I CB 1.441 39.442 38.000 0.002 0.000 1.288 260 I HN 0.553 nan 8.210 nan 0.000 0.448 261 S N 5.732 121.415 115.700 -0.029 0.000 2.652 261 S HA 0.241 4.716 4.470 0.008 0.000 0.267 261 S C 1.218 175.804 174.600 -0.023 0.000 1.201 261 S CA -0.303 57.880 58.200 -0.027 0.000 0.996 261 S CB 1.396 64.583 63.200 -0.022 0.000 1.054 261 S HN 0.737 nan 8.310 nan 0.000 0.561 262 K N 0.246 120.630 120.400 -0.028 0.000 2.020 262 K HA -0.158 4.167 4.320 0.008 0.000 0.212 262 K C 2.468 179.058 176.600 -0.016 0.000 1.050 262 K CA 1.822 58.091 56.287 -0.030 0.000 0.929 262 K CB -0.859 31.624 32.500 -0.028 0.000 0.714 262 K HN 0.657 nan 8.250 nan 0.000 0.443 263 S N -0.948 114.748 115.700 -0.007 0.000 2.374 263 S HA -0.151 4.324 4.470 0.008 0.000 0.227 263 S C 1.219 175.825 174.600 0.009 0.000 1.037 263 S CA 2.173 60.375 58.200 0.003 0.000 1.024 263 S CB -0.408 62.798 63.200 0.009 0.000 0.861 263 S HN 0.689 nan 8.310 nan 0.000 0.456 264 G N 0.090 108.895 108.800 0.009 0.000 2.148 264 G HA2 -0.119 3.845 3.960 0.008 0.000 0.157 264 G HA3 -0.119 3.845 3.960 0.008 0.000 0.157 264 G C -0.436 174.477 174.900 0.022 0.000 1.012 264 G CA 0.006 45.117 45.100 0.018 0.000 0.677 264 G HN 0.462 nan 8.290 nan 0.000 0.506 265 E N 0.934 121.144 120.200 0.016 0.000 2.220 265 E HA 0.336 4.691 4.350 0.008 0.000 0.272 265 E C 0.555 177.154 176.600 -0.002 0.000 1.099 265 E CA 0.005 56.420 56.400 0.025 0.000 0.907 265 E CB 1.334 31.048 29.700 0.024 0.000 1.022 265 E HN 0.203 nan 8.360 nan 0.000 0.428 266 V N 3.831 123.754 119.914 0.016 0.000 2.461 266 V HA 0.216 4.341 4.120 0.008 0.000 0.275 266 V C 0.338 176.363 176.094 -0.116 0.000 1.047 266 V CA -0.172 62.086 62.300 -0.069 0.000 0.955 266 V CB 1.133 32.941 31.823 -0.025 0.000 0.988 266 V HN 0.696 nan 8.190 nan 0.000 0.471 267 S N 4.098 119.519 115.700 -0.466 0.000 2.540 267 S HA 0.835 5.310 4.470 0.008 0.000 0.275 267 S C -1.190 172.596 174.600 -1.357 0.000 1.123 267 S CA -0.765 56.816 58.200 -1.032 0.000 0.907 267 S CB 1.950 64.847 63.200 -0.504 0.000 1.081 267 S HN 0.356 nan 8.310 nan 0.000 0.476 268 V N 2.389 121.025 119.914 -2.130 0.000 2.680 268 V HA 0.782 4.907 4.120 0.008 0.000 0.309 268 V C -0.263 175.490 176.094 -0.569 0.000 1.052 268 V CA -0.570 61.029 62.300 -1.168 0.000 0.908 268 V CB 1.571 32.687 31.823 -1.179 0.000 1.001 268 V HN 1.104 nan 8.190 nan 0.000 0.431 269 E N 4.370 124.390 120.200 -0.300 0.000 2.416 269 E HA 0.814 5.169 4.350 0.008 0.000 0.273 269 E C -1.857 174.712 176.600 -0.052 0.000 0.935 269 E CA -0.944 55.383 56.400 -0.123 0.000 0.784 269 E CB 3.193 32.824 29.700 -0.115 0.000 1.301 269 E HN 0.579 nan 8.360 nan 0.000 0.454 270 L N 1.987 123.207 121.223 -0.005 0.000 2.493 270 L HA 0.580 4.925 4.340 0.008 0.000 0.265 270 L C -2.031 174.847 176.870 0.012 0.000 0.954 270 L CA -0.605 54.242 54.840 0.013 0.000 0.844 270 L CB 2.120 44.205 42.059 0.043 0.000 1.302 270 L HN 0.733 nan 8.230 nan 0.000 0.405 271 N N 2.043 120.747 118.700 0.006 0.000 2.292 271 N HA 0.510 5.254 4.740 0.008 0.000 0.303 271 N C -1.926 173.589 175.510 0.009 0.000 1.140 271 N CA -0.390 52.665 53.050 0.007 0.000 0.788 271 N CB 2.014 40.502 38.487 0.001 0.000 1.361 271 N HN 0.616 nan 8.380 nan 0.000 0.489 272 D N -0.109 120.297 120.400 0.010 0.000 2.757 272 D HA 0.211 4.855 4.640 0.008 0.000 0.249 272 D C 0.362 176.666 176.300 0.007 0.000 1.168 272 D CA -0.350 53.655 54.000 0.009 0.000 0.870 272 D CB 1.497 42.304 40.800 0.012 0.000 1.411 272 D HN 0.652 nan 8.370 nan 0.000 0.525 273 T N 0.386 114.943 114.554 0.005 0.000 3.088 273 T HA 0.025 4.380 4.350 0.008 0.000 0.259 273 T C 0.678 175.381 174.700 0.004 0.000 1.122 273 T CA -0.175 61.928 62.100 0.004 0.000 1.095 273 T CB -0.065 68.805 68.868 0.003 0.000 0.930 273 T HN 0.307 nan 8.240 nan 0.000 0.508 274 D N 2.244 122.646 120.400 0.005 0.000 2.458 274 D HA 0.103 4.748 4.640 0.008 0.000 0.243 274 D C 1.069 177.371 176.300 0.004 0.000 1.146 274 D CA 0.362 54.364 54.000 0.004 0.000 0.877 274 D CB 0.941 41.744 40.800 0.005 0.000 1.176 274 D HN 0.313 nan 8.370 nan 0.000 0.461 275 S N 1.210 116.912 115.700 0.003 0.000 2.554 275 S HA 0.111 4.586 4.470 0.008 0.000 0.226 275 S C 0.536 175.138 174.600 0.002 0.000 0.980 275 S CA -0.590 57.612 58.200 0.003 0.000 0.939 275 S CB 0.109 63.310 63.200 0.002 0.000 0.832 275 S HN 0.311 nan 8.310 nan 0.000 0.486 276 S N 1.325 117.026 115.700 0.003 0.000 2.422 276 S HA 0.655 5.130 4.470 0.008 0.000 0.298 276 S C 1.088 175.689 174.600 0.002 0.000 1.118 276 S CA -0.229 57.972 58.200 0.002 0.000 1.083 276 S CB 0.972 64.173 63.200 0.002 0.000 0.971 276 S HN 0.477 nan 8.310 nan 0.000 0.478 277 A N 4.477 127.298 122.820 0.001 0.000 2.234 277 A HA 0.151 4.476 4.320 0.008 0.000 0.216 277 A C 2.092 179.676 177.584 0.000 0.000 1.167 277 A CA 1.519 53.556 52.037 0.001 0.000 0.698 277 A CB -0.815 18.184 19.000 -0.001 0.000 0.779 277 A HN 1.189 nan 8.150 nan 0.000 0.475 278 A N -0.759 122.062 122.820 0.001 0.000 1.975 278 A HA 0.071 4.395 4.320 0.008 0.000 0.215 278 A C 2.239 179.824 177.584 0.002 0.000 1.170 278 A CA 2.061 54.098 52.037 0.001 0.000 0.656 278 A CB -0.458 18.543 19.000 0.001 0.000 0.821 278 A HN 0.762 nan 8.150 nan 0.000 0.449 279 T N -3.850 110.706 114.554 0.004 0.000 2.955 279 T HA 0.202 4.557 4.350 0.008 0.000 0.251 279 T C 0.743 175.448 174.700 0.007 0.000 1.002 279 T CA 0.148 62.252 62.100 0.005 0.000 0.970 279 T CB -0.371 68.500 68.868 0.005 0.000 1.091 279 T HN 0.247 nan 8.240 nan 0.000 0.495 280 K N 2.279 122.683 120.400 0.006 0.000 2.466 280 K HA 0.048 4.372 4.320 0.008 0.000 0.278 280 K C -0.767 175.839 176.600 0.011 0.000 1.048 280 K CA 0.178 56.470 56.287 0.008 0.000 1.088 280 K CB 0.289 32.793 32.500 0.006 0.000 0.884 280 K HN 0.073 nan 8.250 nan 0.000 0.478 281 K N 2.302 122.711 120.400 0.015 0.000 2.218 281 K HA 0.202 4.526 4.320 0.008 0.000 0.276 281 K C -0.511 176.103 176.600 0.023 0.000 1.022 281 K CA -0.173 56.127 56.287 0.021 0.000 0.946 281 K CB 1.671 34.188 32.500 0.027 0.000 1.000 281 K HN 0.717 nan 8.250 nan 0.000 0.468 282 T N -1.347 113.223 114.554 0.026 0.000 2.903 282 T HA 0.860 5.215 4.350 0.008 0.000 0.299 282 T C -0.966 173.761 174.700 0.045 0.000 1.093 282 T CA -1.124 60.995 62.100 0.031 0.000 1.002 282 T CB 1.939 70.820 68.868 0.022 0.000 1.127 282 T HN 0.458 nan 8.240 nan 0.000 0.488 283 A N 0.706 123.562 122.820 0.059 0.000 2.469 283 A HA 1.007 5.332 4.320 0.008 0.000 0.299 283 A C -0.708 176.936 177.584 0.101 0.000 1.098 283 A CA -0.871 51.219 52.037 0.089 0.000 0.737 283 A CB 1.481 20.546 19.000 0.109 0.000 1.312 283 A HN 1.696 nan 8.150 nan 0.000 0.414 284 A N 0.874 123.772 122.820 0.131 0.000 2.374 284 A HA 0.664 4.988 4.320 0.008 0.000 0.305 284 A C -1.043 176.677 177.584 0.228 0.000 1.053 284 A CA -0.323 51.799 52.037 0.142 0.000 0.726 284 A CB 0.907 19.957 19.000 0.082 0.000 1.229 284 A HN 1.240 nan 8.150 nan 0.000 0.431 285 W N 4.016 125.331 121.300 0.024 0.000 2.478 285 W HA 0.495 5.159 4.660 0.007 0.000 0.318 285 W C -1.306 175.227 176.519 0.023 0.000 1.062 285 W CA -0.534 56.824 57.345 0.022 0.000 1.210 285 W CB 1.479 30.934 29.460 -0.008 0.000 1.325 285 W HN 0.699 nan 8.180 nan 0.000 0.496 286 N N 3.175 121.391 118.700 -0.806 0.000 2.573 286 N HA 0.053 4.798 4.740 0.008 0.000 0.262 286 N C 0.733 175.593 175.510 -1.083 0.000 1.029 286 N CA 0.079 52.710 53.050 -0.698 0.000 0.882 286 N CB 1.523 39.799 38.487 -0.352 0.000 1.204 286 N HN 0.417 nan 8.380 nan 0.000 0.519 287 S N 1.264 116.457 115.700 -0.846 0.000 2.419 287 S HA -0.060 4.414 4.470 0.008 0.000 0.233 287 S C 1.928 176.379 174.600 -0.248 0.000 1.016 287 S CA 1.024 58.956 58.200 -0.447 0.000 0.974 287 S CB -0.426 62.807 63.200 0.055 0.000 0.786 287 S HN 0.504 nan 8.310 nan 0.000 0.492 288 G N 2.180 110.850 108.800 -0.216 0.000 2.446 288 G HA2 -0.191 3.774 3.960 0.008 0.000 0.217 288 G HA3 -0.191 3.774 3.960 0.008 0.000 0.217 288 G C 1.560 176.381 174.900 -0.130 0.000 1.168 288 G CA 1.560 46.583 45.100 -0.128 0.000 0.771 288 G HN 0.744 nan 8.290 nan 0.000 0.551 289 T N -3.758 110.680 114.554 -0.194 0.000 3.054 289 T HA 0.416 4.770 4.350 0.008 0.000 0.255 289 T C 1.059 175.657 174.700 -0.171 0.000 1.035 289 T CA 0.885 62.898 62.100 -0.145 0.000 0.941 289 T CB 0.311 69.102 68.868 -0.128 0.000 1.026 289 T HN 0.306 nan 8.240 nan 0.000 0.533 290 S N 0.709 116.214 115.700 -0.323 0.000 3.698 290 S HA -0.134 4.340 4.470 0.008 0.000 0.338 290 S C -0.044 174.462 174.600 -0.157 0.000 1.089 290 S CA 0.903 58.960 58.200 -0.238 0.000 0.991 290 S CB -1.723 61.529 63.200 0.085 0.000 0.909 290 S HN 0.853 nan 8.310 nan 0.000 0.485 291 T N 1.634 115.906 114.554 -0.470 0.000 2.879 291 T HA 0.563 4.917 4.350 0.008 0.000 0.290 291 T C -0.675 174.033 174.700 0.013 0.000 0.993 291 T CA -0.506 61.563 62.100 -0.052 0.000 0.975 291 T CB 1.610 70.452 68.868 -0.042 0.000 0.981 291 T HN 0.285 nan 8.240 nan 0.000 0.439 292 L N 3.664 125.153 121.223 0.445 0.000 2.257 292 L HA 0.510 4.855 4.340 0.008 0.000 0.290 292 L C -0.060 176.978 176.870 0.280 0.000 1.044 292 L CA 0.150 55.273 54.840 0.472 0.000 0.810 292 L CB 0.891 43.308 42.059 0.597 0.000 1.193 292 L HN 0.596 nan 8.230 nan 0.000 0.425 293 T N 6.659 121.340 114.554 0.212 0.000 2.733 293 T HA 0.481 4.836 4.350 0.008 0.000 0.294 293 T C 0.201 174.991 174.700 0.149 0.000 0.956 293 T CA -0.117 62.094 62.100 0.184 0.000 0.987 293 T CB 0.150 69.108 68.868 0.150 0.000 0.920 293 T HN 0.372 nan 8.240 nan 0.000 0.470 294 I N 3.165 123.824 120.570 0.149 0.000 2.395 294 I HA 0.290 4.464 4.170 0.008 0.000 0.289 294 I C 0.653 176.808 176.117 0.064 0.000 1.023 294 I CA -0.311 61.051 61.300 0.103 0.000 1.350 294 I CB 1.123 39.184 38.000 0.101 0.000 1.409 294 I HN 0.465 nan 8.210 nan 0.000 0.507 295 T N 5.783 120.356 114.554 0.031 0.000 2.863 295 T HA 0.550 4.904 4.350 0.008 0.000 0.285 295 T C -0.812 173.891 174.700 0.004 0.000 1.009 295 T CA -0.528 61.568 62.100 -0.005 0.000 0.989 295 T CB 2.132 70.989 68.868 -0.019 0.000 1.004 295 T HN 0.444 nan 8.240 nan 0.000 0.455 296 V N 3.289 123.200 119.914 -0.005 0.000 2.760 296 V HA 0.625 4.750 4.120 0.008 0.000 0.309 296 V C 0.144 176.233 176.094 -0.009 0.000 1.077 296 V CA -0.710 61.590 62.300 -0.001 0.000 0.910 296 V CB 1.643 33.471 31.823 0.009 0.000 1.008 296 V HN 1.071 nan 8.190 nan 0.000 0.424 297 N N 4.052 122.748 118.700 -0.007 0.000 2.727 297 N HA -0.224 4.521 4.740 0.008 0.000 0.249 297 N C 0.498 175.998 175.510 -0.017 0.000 1.048 297 N CA 0.971 54.015 53.050 -0.009 0.000 0.714 297 N CB -0.709 37.774 38.487 -0.006 0.000 0.959 297 N HN 1.823 nan 8.380 nan 0.000 0.544 298 S N -2.157 113.530 115.700 -0.021 0.000 3.561 298 S HA -0.212 4.263 4.470 0.008 0.000 0.318 298 S C -0.269 174.302 174.600 -0.048 0.000 1.181 298 S CA 1.405 59.587 58.200 -0.031 0.000 0.916 298 S CB -0.980 62.206 63.200 -0.023 0.000 0.966 298 S HN 0.671 nan 8.310 nan 0.000 0.550 299 K N 0.605 120.971 120.400 -0.057 0.000 2.427 299 K HA 0.376 4.701 4.320 0.008 0.000 0.252 299 K C -0.555 175.972 176.600 -0.122 0.000 0.931 299 K CA -0.872 55.363 56.287 -0.087 0.000 0.793 299 K CB 1.749 34.215 32.500 -0.056 0.000 1.211 299 K HN 0.089 nan 8.250 nan 0.000 0.426 300 K N 1.222 121.471 120.400 -0.252 0.000 2.298 300 K HA 0.082 4.407 4.320 0.008 0.000 0.280 300 K C 0.855 177.328 176.600 -0.212 0.000 1.032 300 K CA 0.022 56.078 56.287 -0.385 0.000 0.958 300 K CB 0.923 32.854 32.500 -0.949 0.000 0.978 300 K HN 0.730 nan 8.250 nan 0.000 0.472 301 T N -0.209 114.384 114.554 0.065 0.000 3.058 301 T HA 0.132 4.486 4.350 0.008 0.000 0.247 301 T C 0.218 175.126 174.700 0.347 0.000 0.987 301 T CA -0.030 62.191 62.100 0.200 0.000 1.062 301 T CB 0.334 69.261 68.868 0.098 0.000 1.048 301 T HN 0.402 nan 8.240 nan 0.000 0.468 302 K N 0.683 121.288 120.400 0.341 0.000 2.532 302 K HA 0.616 4.941 4.320 0.008 0.000 0.265 302 K C -2.206 174.534 176.600 0.234 0.000 0.948 302 K CA -0.838 55.569 56.287 0.201 0.000 0.842 302 K CB 2.177 34.739 32.500 0.104 0.000 1.392 302 K HN -0.053 nan 8.250 nan 0.000 0.436 303 D N 1.793 122.235 120.400 0.070 0.000 2.391 303 D HA 0.371 5.016 4.640 0.008 0.000 0.245 303 D C -0.961 175.362 176.300 0.038 0.000 1.069 303 D CA -0.381 53.668 54.000 0.081 0.000 0.831 303 D CB 1.377 42.174 40.800 -0.006 0.000 1.204 303 D HN 0.244 nan 8.370 nan 0.000 0.503 304 L N 2.058 123.339 121.223 0.097 0.000 2.282 304 L HA 0.520 4.865 4.340 0.008 0.000 0.288 304 L C -0.386 176.519 176.870 0.058 0.000 1.033 304 L CA -0.936 53.918 54.840 0.024 0.000 0.807 304 L CB 1.600 43.707 42.059 0.081 0.000 1.209 304 L HN -0.007 nan 8.230 nan 0.000 0.423 305 V N 3.135 122.994 119.914 -0.092 0.000 2.513 305 V HA 0.408 4.533 4.120 0.008 0.000 0.299 305 V C -0.625 175.393 176.094 -0.127 0.000 1.035 305 V CA -0.482 61.826 62.300 0.013 0.000 0.889 305 V CB 1.790 33.612 31.823 -0.002 0.000 0.988 305 V HN 0.363 nan 8.190 nan 0.000 0.440 306 F N 2.753 122.798 119.950 0.159 0.000 2.325 306 F HA 0.479 5.011 4.527 0.008 0.000 0.369 306 F C 0.924 176.796 175.800 0.120 0.000 1.095 306 F CA -0.527 57.572 58.000 0.165 0.000 1.082 306 F CB 1.553 40.703 39.000 0.250 0.000 1.289 306 F HN 0.579 nan 8.300 nan 0.000 0.462 307 T N -1.841 112.815 114.554 0.171 0.000 2.902 307 T HA 0.227 4.582 4.350 0.008 0.000 0.280 307 T C 1.202 175.968 174.700 0.110 0.000 0.992 307 T CA -0.264 61.900 62.100 0.106 0.000 1.015 307 T CB 1.527 70.423 68.868 0.046 0.000 1.044 307 T HN 0.507 nan 8.240 nan 0.000 0.520 308 S N 0.134 115.881 115.700 0.079 0.000 2.555 308 S HA -0.017 4.457 4.470 0.008 0.000 0.230 308 S C 1.571 176.202 174.600 0.051 0.000 0.978 308 S CA 0.231 58.471 58.200 0.068 0.000 0.934 308 S CB -0.497 62.733 63.200 0.051 0.000 0.766 308 S HN 0.597 nan 8.310 nan 0.000 0.533 309 S N 2.330 118.056 115.700 0.043 0.000 2.660 309 S HA 0.232 4.706 4.470 0.008 0.000 0.227 309 S C 0.042 174.658 174.600 0.027 0.000 0.948 309 S CA -0.438 57.778 58.200 0.027 0.000 0.948 309 S CB -0.587 62.623 63.200 0.016 0.000 0.779 309 S HN 0.602 nan 8.310 nan 0.000 0.487 310 N N 2.384 121.114 118.700 0.050 0.000 2.725 310 N HA -0.139 4.605 4.740 0.008 0.000 0.251 310 N C -0.128 175.402 175.510 0.033 0.000 1.031 310 N CA 1.411 54.492 53.050 0.052 0.000 0.720 310 N CB -1.731 36.766 38.487 0.017 0.000 0.930 310 N HN 0.655 nan 8.380 nan 0.000 0.543 311 T N -2.639 111.945 114.554 0.050 0.000 2.916 311 T HA 0.805 5.160 4.350 0.008 0.000 0.292 311 T C 0.173 174.877 174.700 0.008 0.000 1.055 311 T CA -0.888 61.239 62.100 0.045 0.000 1.009 311 T CB 2.470 71.354 68.868 0.026 0.000 1.118 311 T HN 0.139 nan 8.240 nan 0.000 0.497 312 I N 2.085 122.639 120.570 -0.027 0.000 2.562 312 I HA 0.577 4.752 4.170 0.008 0.000 0.301 312 I C 0.473 176.497 176.117 -0.155 0.000 1.003 312 I CA -0.931 60.231 61.300 -0.230 0.000 1.127 312 I CB 2.322 40.112 38.000 -0.350 0.000 1.304 312 I HN 0.998 nan 8.210 nan 0.000 0.446 313 T N 1.879 116.322 114.554 -0.186 0.000 2.916 313 T HA 0.704 5.058 4.350 0.008 0.000 0.292 313 T C -0.959 173.663 174.700 -0.131 0.000 1.055 313 T CA -0.860 61.167 62.100 -0.121 0.000 1.009 313 T CB 2.237 71.057 68.868 -0.079 0.000 1.118 313 T HN 0.387 nan 8.240 nan 0.000 0.497 314 V N 1.422 121.278 119.914 -0.097 0.000 2.569 314 V HA 0.653 4.777 4.120 0.008 0.000 0.301 314 V C -1.355 174.693 176.094 -0.076 0.000 1.044 314 V CA -0.411 61.840 62.300 -0.081 0.000 0.874 314 V CB 1.537 33.316 31.823 -0.074 0.000 1.002 314 V HN 1.154 nan 8.190 nan 0.000 0.424 315 Q N 4.606 124.352 119.800 -0.089 0.000 2.323 315 Q HA 0.537 4.881 4.340 0.008 0.000 0.271 315 Q C -1.184 174.728 176.000 -0.145 0.000 1.048 315 Q CA -0.835 54.896 55.803 -0.120 0.000 0.792 315 Q CB 2.161 30.805 28.738 -0.156 0.000 1.280 315 Q HN 0.757 nan 8.270 nan 0.000 0.441 316 Q N 1.751 121.484 119.800 -0.111 0.000 2.312 316 Q HA 0.264 4.609 4.340 0.008 0.000 0.236 316 Q C -0.929 174.993 176.000 -0.129 0.000 0.965 316 Q CA 0.140 55.907 55.803 -0.059 0.000 0.894 316 Q CB 0.637 29.372 28.738 -0.005 0.000 1.225 316 Q HN 0.554 nan 8.270 nan 0.000 0.478 317 Y N 0.234 120.534 120.300 -0.000 0.000 2.519 317 Y HA 0.088 4.642 4.550 0.008 0.000 0.324 317 Y C 0.710 176.609 175.900 -0.001 0.000 1.214 317 Y CA -0.778 57.322 58.100 -0.000 0.000 1.260 317 Y CB 0.738 39.200 38.460 0.002 0.000 1.311 317 Y HN 0.606 nan 8.280 nan 0.000 0.505 318 D N -1.105 119.413 120.400 0.196 0.000 2.352 318 D HA -0.028 4.617 4.640 0.008 0.000 0.238 318 D C 0.762 177.113 176.300 0.085 0.000 1.286 318 D CA 0.044 54.107 54.000 0.105 0.000 0.923 318 D CB 0.350 41.196 40.800 0.077 0.000 1.146 318 D HN 0.418 nan 8.370 nan 0.000 0.471 319 S N -0.645 115.084 115.700 0.049 0.000 2.419 319 S HA -0.144 4.331 4.470 0.008 0.000 0.233 319 S C 1.503 176.115 174.600 0.019 0.000 1.016 319 S CA 0.962 59.181 58.200 0.031 0.000 0.974 319 S CB -0.627 62.585 63.200 0.021 0.000 0.786 319 S HN 0.508 nan 8.310 nan 0.000 0.492 320 N N 0.540 119.253 118.700 0.022 0.000 2.244 320 N HA 0.042 4.787 4.740 0.008 0.000 0.183 320 N C 1.171 176.671 175.510 -0.018 0.000 1.016 320 N CA 0.559 53.612 53.050 0.005 0.000 0.866 320 N CB -0.067 38.427 38.487 0.012 0.000 0.980 320 N HN 0.470 nan 8.380 nan 0.000 0.430 321 G N -0.209 108.589 108.800 -0.004 0.000 2.176 321 G HA2 -0.259 3.706 3.960 0.008 0.000 0.252 321 G HA3 -0.259 3.706 3.960 0.008 0.000 0.252 321 G C 0.620 175.416 174.900 -0.174 0.000 1.024 321 G CA 0.881 45.914 45.100 -0.112 0.000 0.755 321 G HN 0.380 nan 8.290 nan 0.000 0.507 322 T N -1.163 113.390 114.554 -0.002 0.000 3.000 322 T HA 0.442 4.797 4.350 0.008 0.000 0.248 322 T C 0.978 175.771 174.700 0.156 0.000 1.034 322 T CA 1.039 63.151 62.100 0.020 0.000 1.060 322 T CB 0.604 69.481 68.868 0.016 0.000 0.983 322 T HN 0.499 nan 8.240 nan 0.000 0.482 323 S N 0.556 116.401 115.700 0.243 0.000 2.570 323 S HA 0.666 5.141 4.470 0.008 0.000 0.286 323 S C -0.939 173.791 174.600 0.217 0.000 1.099 323 S CA -0.846 57.489 58.200 0.225 0.000 0.913 323 S CB 1.818 65.076 63.200 0.097 0.000 1.085 323 S HN 0.179 nan 8.310 nan 0.000 0.480 324 L N 2.528 123.741 121.223 -0.018 0.000 2.349 324 L HA 0.385 4.730 4.340 0.008 0.000 0.275 324 L C 0.649 177.455 176.870 -0.107 0.000 1.115 324 L CA -0.111 54.580 54.840 -0.249 0.000 0.820 324 L CB 0.444 42.292 42.059 -0.352 0.000 1.135 324 L HN 0.744 nan 8.230 nan 0.000 0.445 325 E N 2.317 122.460 120.200 -0.095 0.000 2.235 325 E HA 0.723 5.078 4.350 0.008 0.000 0.265 325 E C 0.366 176.930 176.600 -0.060 0.000 0.940 325 E CA -0.460 55.910 56.400 -0.050 0.000 0.819 325 E CB 1.658 31.349 29.700 -0.015 0.000 1.206 325 E HN 0.663 nan 8.360 nan 0.000 0.409 326 G N 1.264 110.039 108.800 -0.041 0.000 2.598 326 G HA2 -0.259 3.705 3.960 0.008 0.000 0.269 326 G HA3 -0.259 3.705 3.960 0.008 0.000 0.269 326 G C -0.352 174.518 174.900 -0.050 0.000 1.289 326 G CA 0.036 45.111 45.100 -0.040 0.000 0.926 326 G HN 0.645 nan 8.290 nan 0.000 0.567 327 S N -0.333 115.339 115.700 -0.047 0.000 2.621 327 S HA 0.751 5.226 4.470 0.008 0.000 0.302 327 S C 0.703 175.268 174.600 -0.058 0.000 1.093 327 S CA 0.264 58.434 58.200 -0.049 0.000 1.017 327 S CB 1.588 64.766 63.200 -0.037 0.000 1.077 327 S HN 1.839 nan 8.310 nan 0.000 0.517 328 A N 1.707 124.490 122.820 -0.061 0.000 2.511 328 A HA 0.449 4.773 4.320 0.008 0.000 0.242 328 A C -0.393 177.160 177.584 -0.052 0.000 1.069 328 A CA -0.123 51.876 52.037 -0.064 0.000 0.763 328 A CB -0.143 18.820 19.000 -0.061 0.000 1.001 328 A HN 0.590 nan 8.150 nan 0.000 0.498 329 V N 3.273 123.154 119.914 -0.056 0.000 2.384 329 V HA 0.247 4.372 4.120 0.008 0.000 0.287 329 V C 0.256 176.320 176.094 -0.051 0.000 1.020 329 V CA -0.552 61.719 62.300 -0.047 0.000 0.850 329 V CB 1.362 33.157 31.823 -0.046 0.000 0.987 329 V HN 1.036 nan 8.190 nan 0.000 0.436 330 E N 5.246 125.425 120.200 -0.036 0.000 2.257 330 E HA 0.318 4.673 4.350 0.008 0.000 0.278 330 E C -0.107 176.480 176.600 -0.022 0.000 1.049 330 E CA -0.379 56.005 56.400 -0.026 0.000 0.876 330 E CB 0.694 30.389 29.700 -0.009 0.000 1.035 330 E HN 0.704 nan 8.360 nan 0.000 0.419 331 I N 1.871 122.424 120.570 -0.028 0.000 2.499 331 I HA 0.289 4.464 4.170 0.008 0.000 0.296 331 I C 0.078 176.211 176.117 0.027 0.000 0.992 331 I CA -0.633 60.635 61.300 -0.054 0.000 1.297 331 I CB 1.809 39.717 38.000 -0.153 0.000 1.410 331 I HN 0.414 nan 8.210 nan 0.000 0.507 332 T N 3.502 118.045 114.554 -0.018 0.000 3.000 332 T HA 0.144 4.499 4.350 0.008 0.000 0.248 332 T C 0.323 175.098 174.700 0.125 0.000 1.034 332 T CA 0.238 62.389 62.100 0.085 0.000 1.060 332 T CB 0.112 69.000 68.868 0.032 0.000 0.983 332 T HN 0.781 nan 8.240 nan 0.000 0.482 333 K N 0.164 120.481 120.400 -0.139 0.000 2.575 333 K HA 0.420 4.744 4.320 0.008 0.000 0.279 333 K C -0.019 176.365 176.600 -0.361 0.000 0.969 333 K CA -0.830 55.381 56.287 -0.127 0.000 0.868 333 K CB 1.263 33.749 32.500 -0.023 0.000 1.457 333 K HN -0.187 nan 8.250 nan 0.000 0.426 334 L N 1.641 122.726 121.223 -0.231 0.000 2.127 334 L HA -0.177 4.167 4.340 0.008 0.000 0.211 334 L C 1.505 178.288 176.870 -0.145 0.000 1.089 334 L CA 2.119 56.839 54.840 -0.201 0.000 0.757 334 L CB -0.715 41.315 42.059 -0.049 0.000 0.899 334 L HN 0.824 nan 8.230 nan 0.000 0.434 335 D N -0.332 120.007 120.400 -0.101 0.000 2.133 335 D HA -0.225 4.419 4.640 0.008 0.000 0.195 335 D C 2.113 178.359 176.300 -0.089 0.000 0.997 335 D CA 1.666 55.622 54.000 -0.074 0.000 0.840 335 D CB 0.032 40.801 40.800 -0.051 0.000 0.947 335 D HN 0.533 nan 8.370 nan 0.000 0.452 336 E N -0.481 119.644 120.200 -0.124 0.000 2.152 336 E HA -0.058 4.297 4.350 0.008 0.000 0.192 336 E C 2.299 178.822 176.600 -0.128 0.000 0.983 336 E CA 0.248 56.578 56.400 -0.117 0.000 0.818 336 E CB 0.063 29.689 29.700 -0.123 0.000 0.758 336 E HN 0.334 nan 8.360 nan 0.000 0.467 337 I N 1.388 121.850 120.570 -0.181 0.000 2.226 337 I HA -0.282 3.893 4.170 0.008 0.000 0.245 337 I C 2.251 178.323 176.117 -0.075 0.000 1.100 337 I CA 1.295 62.509 61.300 -0.143 0.000 1.374 337 I CB -0.082 37.811 38.000 -0.179 0.000 1.057 337 I HN -0.022 nan 8.210 nan 0.000 0.413 338 K N 0.389 120.747 120.400 -0.070 0.000 2.148 338 K HA -0.107 4.218 4.320 0.008 0.000 0.204 338 K C 1.870 178.451 176.600 -0.031 0.000 1.050 338 K CA 1.087 57.350 56.287 -0.039 0.000 0.942 338 K CB -0.185 32.294 32.500 -0.035 0.000 0.724 338 K HN 0.380 nan 8.250 nan 0.000 0.446 339 N N 0.517 119.194 118.700 -0.040 0.000 2.166 339 N HA -0.139 4.606 4.740 0.008 0.000 0.186 339 N C 1.611 177.108 175.510 -0.021 0.000 1.019 339 N CA 0.981 54.014 53.050 -0.029 0.000 0.856 339 N CB -0.013 38.453 38.487 -0.035 0.000 0.993 339 N HN 0.152 nan 8.380 nan 0.000 0.426 340 A N 0.602 123.407 122.820 -0.025 0.000 2.209 340 A HA 0.040 4.364 4.320 0.008 0.000 0.212 340 A C 1.921 179.509 177.584 0.007 0.000 1.158 340 A CA 0.604 52.635 52.037 -0.010 0.000 0.742 340 A CB -0.131 18.858 19.000 -0.019 0.000 0.790 340 A HN 0.191 nan 8.150 nan 0.000 0.472 341 L N -1.615 119.610 121.223 0.003 0.000 2.515 341 L HA 0.090 4.435 4.340 0.008 0.000 0.223 341 L C 0.738 177.614 176.870 0.009 0.000 1.079 341 L CA -0.335 54.512 54.840 0.012 0.000 0.857 341 L CB -0.283 41.782 42.059 0.011 0.000 1.050 341 L HN 0.075 nan 8.230 nan 0.000 0.476 342 K N 0.000 120.401 120.400 0.002 0.000 2.780 342 K HA 0.000 4.325 4.320 0.008 0.000 0.191 342 K CA 0.000 56.288 56.287 0.001 0.000 0.838 342 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543