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 1a40_1_A DATA FIRST_RESID 1 DATA SEQUENCE EASLTGAGAT FPAPVYAKWA DTYQKETGNK VNYQGIGSSG GVKQIIANTV DATA SEQUENCE DFGASDAPLS DEKLAQEGLF QFPTVIGGVV LAVNIPGLKS GELVLDGKTL DATA SEQUENCE GDIYLGKIKK WDDEAIAKLN PGLKLPSQNI AVVRRADGSG TSFVFTSYLA DATA SEQUENCE KVNEEWKNNV GTGSTVKWPI GLGGKGNDGI AAFVQRLPGA IGYVEYWYAK DATA SEQUENCE QNNLAYTKLI SADGKPVSPT EENFANAAKG ADWSKTFAQD LTNQKGEDAW DATA SEQUENCE PITSTTFILI HKDQKKPEQG TEVLKFFDWA YKTGAKQAND LDYASLPDSV DATA SEQUENCE VEQVRAAWKT NIKDSSGKPL Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.559 176.600 -0.068 0.000 1.382 1 E CA 0.000 56.344 56.400 -0.094 0.000 0.976 1 E CB 0.000 29.637 29.700 -0.105 0.000 0.812 2 A N 1.705 124.485 122.820 -0.068 0.000 2.330 2 A HA 0.838 5.164 4.320 0.011 0.000 0.329 2 A C -0.566 176.992 177.584 -0.042 0.000 1.135 2 A CA -0.842 51.173 52.037 -0.038 0.000 0.817 2 A CB 2.026 21.018 19.000 -0.013 0.000 1.269 2 A HN 0.453 nan 8.150 nan 0.000 0.469 3 S N 0.670 116.355 115.700 -0.026 0.000 2.498 3 S HA 0.560 5.036 4.470 0.011 0.000 0.324 3 S C -0.941 173.656 174.600 -0.004 0.000 1.071 3 S CA -0.334 57.851 58.200 -0.026 0.000 1.113 3 S CB 0.053 63.238 63.200 -0.024 0.000 0.976 3 S HN 0.467 nan 8.310 nan 0.000 0.462 4 L N 3.012 124.234 121.223 -0.001 0.000 2.334 4 L HA 0.662 5.009 4.340 0.011 0.000 0.272 4 L C 0.374 177.258 176.870 0.023 0.000 1.020 4 L CA -0.109 54.761 54.840 0.051 0.000 0.812 4 L CB 1.757 43.871 42.059 0.091 0.000 1.264 4 L HN 0.474 nan 8.230 nan 0.000 0.439 5 T N 1.353 115.909 114.554 0.003 0.000 2.881 5 T HA 0.748 5.105 4.350 0.011 0.000 0.291 5 T C -0.192 174.261 174.700 -0.412 0.000 0.990 5 T CA -0.670 61.353 62.100 -0.128 0.000 0.976 5 T CB 1.629 70.440 68.868 -0.094 0.000 0.970 5 T HN 0.778 nan 8.240 nan 0.000 0.438 6 G N 1.180 109.571 108.800 -0.681 0.000 2.519 6 G HA2 0.846 4.813 3.960 0.011 0.000 0.307 6 G HA3 0.846 4.813 3.960 0.011 0.000 0.307 6 G C -1.511 172.988 174.900 -0.668 0.000 1.266 6 G CA -0.838 43.447 45.100 -1.359 0.000 0.970 6 G HN 0.971 nan 8.290 nan 0.000 0.481 7 A N -0.541 121.986 122.820 -0.488 0.000 2.589 7 A HA 1.034 5.360 4.320 0.011 0.000 0.296 7 A C 0.201 177.700 177.584 -0.141 0.000 1.062 7 A CA 0.425 52.188 52.037 -0.456 0.000 0.686 7 A CB 1.467 20.297 19.000 -0.284 0.000 1.282 7 A HN 2.524 nan 8.150 nan 0.000 0.404 8 G N -0.342 108.382 108.800 -0.127 0.000 2.384 8 G HA2 0.561 4.527 3.960 0.011 0.000 0.113 8 G HA3 0.561 4.527 3.960 0.011 0.000 0.113 8 G C 0.382 175.413 174.900 0.218 0.000 1.224 8 G CA 0.281 45.448 45.100 0.112 0.000 1.126 8 G HN 2.342 nan 8.290 nan 0.000 0.461 9 A N 0.331 123.333 122.820 0.303 0.000 2.598 9 A HA 0.440 4.767 4.320 0.011 0.000 0.239 9 A C 1.727 179.508 177.584 0.328 0.000 1.032 9 A CA 2.125 54.331 52.037 0.280 0.000 0.760 9 A CB -0.164 18.979 19.000 0.238 0.000 0.946 9 A HN 2.175 nan 8.150 nan 0.000 0.512 10 T N 0.576 115.280 114.554 0.250 0.000 3.057 10 T HA -0.051 4.305 4.350 0.011 0.000 0.254 10 T C 1.397 176.267 174.700 0.282 0.000 1.094 10 T CA 0.984 63.227 62.100 0.238 0.000 1.088 10 T CB -0.383 68.552 68.868 0.112 0.000 0.934 10 T HN 0.610 nan 8.240 nan 0.000 0.497 11 F N 4.580 124.590 119.950 0.100 0.000 2.063 11 F HA -0.019 4.515 4.527 0.012 0.000 0.298 11 F C -0.967 174.897 175.800 0.108 0.000 1.109 11 F CA 1.256 59.339 58.000 0.139 0.000 1.212 11 F CB -0.614 38.451 39.000 0.109 0.000 0.973 11 F HN 0.195 nan 8.300 nan 0.000 0.480 12 P HA 0.246 nan 4.420 nan 0.000 0.274 12 P C 0.876 177.662 177.300 -0.858 0.000 1.352 12 P CA 0.998 63.776 63.100 -0.537 0.000 0.947 12 P CB 0.257 31.436 31.700 -0.868 0.000 1.437 13 A N 1.852 124.446 122.820 -0.378 0.000 1.948 13 A HA -0.121 4.206 4.320 0.011 0.000 0.220 13 A C -0.203 177.139 177.584 -0.403 0.000 1.177 13 A CA 1.888 53.779 52.037 -0.244 0.000 0.636 13 A CB -2.141 16.953 19.000 0.156 0.000 0.815 13 A HN 0.216 nan 8.150 nan 0.000 0.449 14 P HA -0.127 nan 4.420 nan 0.000 0.215 14 P C 1.785 178.718 177.300 -0.613 0.000 1.153 14 P CA 1.356 63.932 63.100 -0.874 0.000 0.853 14 P CB -0.084 30.585 31.700 -1.718 0.000 0.788 15 V N -1.608 117.844 119.914 -0.769 0.000 2.379 15 V HA -0.228 3.899 4.120 0.011 0.000 0.245 15 V C 1.952 177.618 176.094 -0.715 0.000 1.044 15 V CA 1.738 63.496 62.300 -0.902 0.000 1.036 15 V CB -1.204 29.791 31.823 -1.381 0.000 0.664 15 V HN -0.013 nan 8.190 nan 0.000 0.453 16 Y N 0.995 120.933 120.300 -0.603 0.000 2.181 16 Y HA -0.084 4.472 4.550 0.011 0.000 0.288 16 Y C 2.676 178.589 175.900 0.021 0.000 1.146 16 Y CA 1.041 59.014 58.100 -0.212 0.000 1.164 16 Y CB -1.589 36.635 38.460 -0.392 0.000 0.982 16 Y HN 0.363 nan 8.280 nan 0.000 0.515 17 A N -0.077 122.793 122.820 0.083 0.000 1.898 17 A HA -0.189 4.137 4.320 0.011 0.000 0.216 17 A C 2.388 180.049 177.584 0.128 0.000 1.181 17 A CA 1.724 53.829 52.037 0.112 0.000 0.620 17 A CB -0.591 18.430 19.000 0.035 0.000 0.819 17 A HN 0.382 nan 8.150 nan 0.000 0.442 18 K N -1.422 119.009 120.400 0.053 0.000 2.026 18 K HA -0.195 4.131 4.320 0.011 0.000 0.208 18 K C 1.870 178.685 176.600 0.358 0.000 1.048 18 K CA 1.605 57.971 56.287 0.131 0.000 0.929 18 K CB -0.286 32.231 32.500 0.029 0.000 0.713 18 K HN 0.587 nan 8.250 nan 0.000 0.439 19 W N 0.649 122.099 121.300 0.250 0.000 2.335 19 W HA -0.128 4.539 4.660 0.011 0.000 0.311 19 W C 2.413 179.216 176.519 0.473 0.000 1.213 19 W CA 1.221 58.829 57.345 0.439 0.000 1.274 19 W CB -1.177 28.481 29.460 0.331 0.000 1.148 19 W HN 0.275 nan 8.180 nan 0.000 0.498 20 A N -0.039 123.129 122.820 0.579 0.000 1.908 20 A HA -0.265 4.061 4.320 0.011 0.000 0.218 20 A C 1.821 179.498 177.584 0.155 0.000 1.181 20 A CA 2.385 54.545 52.037 0.205 0.000 0.627 20 A CB -1.105 17.952 19.000 0.094 0.000 0.818 20 A HN 0.285 nan 8.150 nan 0.000 0.445 21 D N -1.110 119.403 120.400 0.189 0.000 2.097 21 D HA -0.113 4.533 4.640 0.011 0.000 0.195 21 D C 1.971 178.360 176.300 0.148 0.000 0.989 21 D CA 2.044 56.126 54.000 0.135 0.000 0.827 21 D CB -0.209 40.672 40.800 0.135 0.000 0.966 21 D HN 0.353 nan 8.370 nan 0.000 0.456 22 T N -0.827 113.884 114.554 0.261 0.000 2.746 22 T HA -0.190 4.166 4.350 0.011 0.000 0.267 22 T C 1.582 176.381 174.700 0.165 0.000 1.039 22 T CA 1.183 63.465 62.100 0.304 0.000 1.142 22 T CB -0.641 68.557 68.868 0.549 0.000 0.866 22 T HN 0.225 nan 8.240 nan 0.000 0.444 23 Y N 1.741 121.906 120.300 -0.226 0.000 2.165 23 Y HA -0.161 4.396 4.550 0.011 0.000 0.286 23 Y C 2.694 178.372 175.900 -0.371 0.000 1.155 23 Y CA 1.372 59.052 58.100 -0.700 0.000 1.164 23 Y CB -0.506 37.502 38.460 -0.753 0.000 0.978 23 Y HN 0.225 nan 8.280 nan 0.000 0.513 24 Q N 0.020 119.710 119.800 -0.184 0.000 2.079 24 Q HA -0.197 4.150 4.340 0.011 0.000 0.200 24 Q C 2.119 178.022 176.000 -0.161 0.000 0.974 24 Q CA 1.706 57.386 55.803 -0.205 0.000 0.840 24 Q CB -0.062 28.615 28.738 -0.102 0.000 0.898 24 Q HN 0.418 nan 8.270 nan 0.000 0.430 25 K N 0.063 120.418 120.400 -0.075 0.000 2.097 25 K HA -0.160 4.166 4.320 0.011 0.000 0.206 25 K C 1.852 178.421 176.600 -0.052 0.000 1.049 25 K CA 1.621 57.888 56.287 -0.034 0.000 0.933 25 K CB 0.082 32.600 32.500 0.031 0.000 0.717 25 K HN 0.322 nan 8.250 nan 0.000 0.442 26 E N -0.737 119.415 120.200 -0.079 0.000 2.190 26 E HA -0.065 4.292 4.350 0.011 0.000 0.191 26 E C 1.588 178.084 176.600 -0.175 0.000 0.978 26 E CA 1.442 57.800 56.400 -0.069 0.000 0.839 26 E CB 0.430 30.152 29.700 0.036 0.000 0.787 26 E HN 0.371 nan 8.360 nan 0.000 0.473 27 T N -4.460 109.881 114.554 -0.355 0.000 2.975 27 T HA 0.341 4.698 4.350 0.011 0.000 0.261 27 T C 1.532 176.023 174.700 -0.349 0.000 0.984 27 T CA 0.476 62.333 62.100 -0.404 0.000 0.911 27 T CB 1.073 69.512 68.868 -0.714 0.000 1.127 27 T HN 0.227 nan 8.240 nan 0.000 0.514 28 G N 2.164 110.773 108.800 -0.319 0.000 2.253 28 G HA2 -0.273 3.693 3.960 0.011 0.000 0.251 28 G HA3 -0.273 3.693 3.960 0.011 0.000 0.251 28 G C 0.079 174.825 174.900 -0.256 0.000 0.998 28 G CA -0.032 44.931 45.100 -0.229 0.000 0.621 28 G HN 0.639 nan 8.290 nan 0.000 0.524 29 N N 1.385 119.847 118.700 -0.397 0.000 2.407 29 N HA 0.289 5.036 4.740 0.011 0.000 0.250 29 N C 0.082 175.459 175.510 -0.222 0.000 1.236 29 N CA 0.695 53.557 53.050 -0.314 0.000 0.879 29 N CB 0.490 38.734 38.487 -0.404 0.000 1.088 29 N HN 0.503 nan 8.380 nan 0.000 0.450 30 K N 1.130 121.449 120.400 -0.136 0.000 2.339 30 K HA 0.432 4.758 4.320 0.011 0.000 0.264 30 K C -0.934 175.597 176.600 -0.115 0.000 0.986 30 K CA -0.614 55.608 56.287 -0.109 0.000 0.866 30 K CB 1.630 34.085 32.500 -0.076 0.000 1.103 30 K HN 0.148 nan 8.250 nan 0.000 0.441 31 V N 3.547 123.362 119.914 -0.165 0.000 2.334 31 V HA 0.186 4.313 4.120 0.011 0.000 0.281 31 V C -0.237 175.827 176.094 -0.050 0.000 1.016 31 V CA -0.959 61.225 62.300 -0.193 0.000 0.832 31 V CB 1.167 32.625 31.823 -0.609 0.000 0.999 31 V HN 0.768 nan 8.190 nan 0.000 0.439 32 N N 3.939 122.638 118.700 -0.002 0.000 2.422 32 N HA 0.283 5.029 4.740 0.011 0.000 0.266 32 N C -1.758 173.795 175.510 0.073 0.000 1.007 32 N CA -0.339 52.727 53.050 0.026 0.000 0.941 32 N CB 1.273 39.749 38.487 -0.018 0.000 1.115 32 N HN 0.660 nan 8.380 nan 0.000 0.492 33 Y N 2.742 123.052 120.300 0.016 0.000 2.328 33 Y HA 0.256 4.813 4.550 0.010 0.000 0.336 33 Y C -0.751 175.173 175.900 0.041 0.000 0.960 33 Y CA -0.603 57.526 58.100 0.049 0.000 1.134 33 Y CB 1.190 39.773 38.460 0.205 0.000 1.166 33 Y HN 0.439 nan 8.280 nan 0.000 0.464 34 Q N 4.319 123.699 119.800 -0.701 0.000 2.340 34 Q HA 0.425 4.771 4.340 0.011 0.000 0.259 34 Q C -0.015 175.651 176.000 -0.558 0.000 0.964 34 Q CA -0.748 54.786 55.803 -0.447 0.000 0.900 34 Q CB 1.602 30.166 28.738 -0.290 0.000 1.228 34 Q HN 0.987 nan 8.270 nan 0.000 0.449 35 G N 3.223 111.899 108.800 -0.206 0.000 2.621 35 G HA2 0.324 4.291 3.960 0.011 0.000 0.306 35 G HA3 0.324 4.291 3.960 0.011 0.000 0.306 35 G C 0.541 175.431 174.900 -0.017 0.000 0.893 35 G CA -0.230 44.860 45.100 -0.017 0.000 1.486 35 G HN 0.825 nan 8.290 nan 0.000 0.477 36 I N 0.527 121.075 120.570 -0.036 0.000 4.154 36 I HA 0.543 4.719 4.170 0.011 0.000 0.334 36 I C 0.770 176.907 176.117 0.032 0.000 1.371 36 I CA -0.173 61.122 61.300 -0.008 0.000 1.110 36 I CB 0.095 38.074 38.000 -0.036 0.000 1.085 36 I HN 0.591 nan 8.210 nan 0.000 0.398 37 G N 1.254 110.094 108.800 0.066 0.000 2.712 37 G HA2 -0.195 3.772 3.960 0.011 0.000 0.686 37 G HA3 -0.195 3.772 3.960 0.011 0.000 0.686 37 G C 0.133 175.091 174.900 0.096 0.000 1.181 37 G CA -0.184 44.971 45.100 0.091 0.000 0.762 37 G HN 0.108 nan 8.290 nan 0.000 0.641 38 S N 0.503 116.270 115.700 0.112 0.000 2.370 38 S HA -0.153 4.324 4.470 0.011 0.000 0.226 38 S C 2.733 177.369 174.600 0.061 0.000 1.033 38 S CA 2.110 60.367 58.200 0.095 0.000 1.011 38 S CB -0.262 62.987 63.200 0.081 0.000 0.852 38 S HN 0.918 nan 8.310 nan 0.000 0.457 39 S N 1.108 116.845 115.700 0.060 0.000 2.370 39 S HA -0.077 4.400 4.470 0.011 0.000 0.226 39 S C 2.212 176.834 174.600 0.036 0.000 1.033 39 S CA 1.195 59.421 58.200 0.043 0.000 1.011 39 S CB -0.895 62.339 63.200 0.058 0.000 0.852 39 S HN 0.672 nan 8.310 nan 0.000 0.457 40 G N 1.136 109.960 108.800 0.039 0.000 2.402 40 G HA2 -0.026 3.940 3.960 0.011 0.000 0.216 40 G HA3 -0.026 3.940 3.960 0.011 0.000 0.216 40 G C 1.444 176.355 174.900 0.018 0.000 1.162 40 G CA 0.889 46.004 45.100 0.024 0.000 0.777 40 G HN 0.560 nan 8.290 nan 0.000 0.539 41 G N 0.484 109.304 108.800 0.032 0.000 2.440 41 G HA2 -0.164 3.803 3.960 0.011 0.000 0.218 41 G HA3 -0.164 3.803 3.960 0.011 0.000 0.218 41 G C 1.769 176.694 174.900 0.041 0.000 1.154 41 G CA 1.268 46.393 45.100 0.042 0.000 0.767 41 G HN 0.320 nan 8.290 nan 0.000 0.552 42 V N 0.781 120.714 119.914 0.033 0.000 2.358 42 V HA -0.127 3.999 4.120 0.011 0.000 0.246 42 V C 2.656 178.762 176.094 0.019 0.000 1.047 42 V CA 2.168 64.478 62.300 0.016 0.000 1.035 42 V CB -0.358 31.461 31.823 -0.008 0.000 0.658 42 V HN 0.432 nan 8.190 nan 0.000 0.452 43 K N -0.194 120.218 120.400 0.021 0.000 2.026 43 K HA -0.276 4.050 4.320 0.011 0.000 0.208 43 K C 2.295 178.913 176.600 0.031 0.000 1.048 43 K CA 1.941 58.243 56.287 0.024 0.000 0.929 43 K CB -0.077 32.436 32.500 0.021 0.000 0.713 43 K HN 0.355 nan 8.250 nan 0.000 0.439 44 Q N 0.632 120.447 119.800 0.024 0.000 2.084 44 Q HA -0.118 4.228 4.340 0.011 0.000 0.202 44 Q C 1.914 177.948 176.000 0.056 0.000 0.978 44 Q CA 1.397 57.214 55.803 0.023 0.000 0.844 44 Q CB -0.144 28.589 28.738 -0.009 0.000 0.898 44 Q HN 0.343 nan 8.270 nan 0.000 0.426 45 I N -0.226 120.386 120.570 0.069 0.000 2.315 45 I HA -0.185 3.992 4.170 0.011 0.000 0.248 45 I C 1.618 177.856 176.117 0.202 0.000 1.117 45 I CA 1.180 62.555 61.300 0.125 0.000 1.404 45 I CB -0.106 37.944 38.000 0.083 0.000 1.071 45 I HN 0.260 nan 8.210 nan 0.000 0.419 46 I N 0.359 120.999 120.570 0.117 0.000 2.394 46 I HA -0.225 3.952 4.170 0.011 0.000 0.251 46 I C 2.237 178.449 176.117 0.160 0.000 1.136 46 I CA 1.242 62.627 61.300 0.141 0.000 1.425 46 I CB -0.499 37.541 38.000 0.068 0.000 1.079 46 I HN 0.251 nan 8.210 nan 0.000 0.425 47 A N 0.063 122.946 122.820 0.106 0.000 2.238 47 A HA -0.010 4.316 4.320 0.011 0.000 0.208 47 A C 0.806 178.425 177.584 0.059 0.000 1.177 47 A CA 0.345 52.423 52.037 0.069 0.000 0.804 47 A CB -0.685 18.340 19.000 0.042 0.000 0.823 47 A HN 0.615 nan 8.150 nan 0.000 0.482 48 N N -1.686 117.073 118.700 0.099 0.000 2.754 48 N HA -0.137 4.610 4.740 0.011 0.000 0.248 48 N C 0.461 175.987 175.510 0.027 0.000 1.093 48 N CA 1.048 54.126 53.050 0.047 0.000 0.699 48 N CB -1.731 36.725 38.487 -0.052 0.000 1.016 48 N HN 0.374 nan 8.380 nan 0.000 0.552 49 T N -1.420 113.154 114.554 0.032 0.000 3.065 49 T HA 0.208 4.564 4.350 0.011 0.000 0.252 49 T C 0.793 175.488 174.700 -0.009 0.000 1.099 49 T CA 0.784 62.887 62.100 0.006 0.000 1.063 49 T CB 0.373 69.240 68.868 -0.001 0.000 0.948 49 T HN 0.348 nan 8.240 nan 0.000 0.506 50 V N -1.961 117.956 119.914 0.005 0.000 3.078 50 V HA 0.537 4.664 4.120 0.011 0.000 0.311 50 V C -0.215 175.905 176.094 0.043 0.000 1.138 50 V CA -1.001 61.281 62.300 -0.029 0.000 1.007 50 V CB 2.086 33.842 31.823 -0.113 0.000 1.045 50 V HN -0.177 nan 8.190 nan 0.000 0.432 51 D N 1.121 121.552 120.400 0.051 0.000 2.224 51 D HA 0.110 4.757 4.640 0.011 0.000 0.205 51 D C 0.209 176.728 176.300 0.364 0.000 0.965 51 D CA 2.143 56.262 54.000 0.198 0.000 0.852 51 D CB 0.138 41.081 40.800 0.240 0.000 0.947 51 D HN 0.700 nan 8.370 nan 0.000 0.494 52 F N -1.462 118.598 119.950 0.184 0.000 2.628 52 F HA 0.648 5.181 4.527 0.010 0.000 0.309 52 F C -0.209 175.693 175.800 0.171 0.000 1.108 52 F CA -1.368 56.749 58.000 0.195 0.000 0.971 52 F CB 1.161 40.314 39.000 0.255 0.000 1.279 52 F HN -0.203 nan 8.300 nan 0.000 0.441 53 G N 0.498 109.477 108.800 0.298 0.000 2.552 53 G HA2 0.816 4.783 3.960 0.011 0.000 0.324 53 G HA3 0.816 4.783 3.960 0.011 0.000 0.324 53 G C -1.777 173.314 174.900 0.317 0.000 1.217 53 G CA -0.734 44.482 45.100 0.194 0.000 0.989 53 G HN 1.319 nan 8.290 nan 0.000 0.490 54 A N -0.498 122.497 122.820 0.293 0.000 2.427 54 A HA 0.770 5.097 4.320 0.011 0.000 0.298 54 A C -0.576 177.147 177.584 0.232 0.000 1.036 54 A CA -0.389 51.849 52.037 0.335 0.000 0.701 54 A CB 1.820 21.197 19.000 0.629 0.000 1.250 54 A HN 1.451 nan 8.150 nan 0.000 0.412 55 S N 0.762 116.570 115.700 0.180 0.000 2.548 55 S HA 0.458 4.934 4.470 0.011 0.000 0.276 55 S C -0.402 174.292 174.600 0.156 0.000 1.129 55 S CA -0.544 57.733 58.200 0.128 0.000 0.931 55 S CB 1.234 64.464 63.200 0.050 0.000 1.068 55 S HN 0.593 nan 8.310 nan 0.000 0.480 56 D N 2.425 122.866 120.400 0.069 0.000 2.234 56 D HA 0.117 4.764 4.640 0.011 0.000 0.205 56 D C 0.891 177.296 176.300 0.175 0.000 0.962 56 D CA 0.577 54.573 54.000 -0.006 0.000 0.855 56 D CB -0.037 40.605 40.800 -0.263 0.000 0.951 56 D HN 0.588 nan 8.370 nan 0.000 0.500 57 A N 2.827 125.652 122.820 0.008 0.000 2.354 57 A HA 0.381 4.707 4.320 0.011 0.000 0.281 57 A C -2.260 175.129 177.584 -0.326 0.000 1.174 57 A CA -1.139 50.692 52.037 -0.342 0.000 0.828 57 A CB 0.440 18.959 19.000 -0.802 0.000 1.099 57 A HN -0.085 nan 8.150 nan 0.000 0.516 58 P HA 0.320 nan 4.420 nan 0.000 0.279 58 P C -0.831 176.197 177.300 -0.454 0.000 1.239 58 P CA -0.363 62.297 63.100 -0.733 0.000 0.789 58 P CB 0.976 32.114 31.700 -0.937 0.000 0.933 59 L N 2.265 123.257 121.223 -0.385 0.000 2.350 59 L HA 0.220 4.566 4.340 0.011 0.000 0.275 59 L C 1.304 178.050 176.870 -0.207 0.000 1.099 59 L CA 0.291 54.985 54.840 -0.243 0.000 0.808 59 L CB 0.393 42.344 42.059 -0.180 0.000 1.149 59 L HN 0.477 nan 8.230 nan 0.000 0.442 60 S N 0.612 116.228 115.700 -0.141 0.000 2.584 60 S HA 0.070 4.546 4.470 0.011 0.000 0.270 60 S C 0.730 175.281 174.600 -0.081 0.000 1.346 60 S CA -0.564 57.575 58.200 -0.101 0.000 1.018 60 S CB 0.512 63.672 63.200 -0.067 0.000 0.899 60 S HN 0.603 nan 8.310 nan 0.000 0.542 61 D N 0.816 121.179 120.400 -0.062 0.000 2.158 61 D HA -0.157 4.489 4.640 0.011 0.000 0.197 61 D C 1.724 178.012 176.300 -0.020 0.000 0.995 61 D CA 1.743 55.721 54.000 -0.037 0.000 0.846 61 D CB -0.311 40.473 40.800 -0.028 0.000 0.941 61 D HN 0.893 nan 8.370 nan 0.000 0.456 62 E N 0.498 120.685 120.200 -0.023 0.000 2.072 62 E HA -0.210 4.146 4.350 0.011 0.000 0.191 62 E C 1.885 178.477 176.600 -0.013 0.000 0.985 62 E CA 0.955 57.347 56.400 -0.012 0.000 0.801 62 E CB 0.157 29.850 29.700 -0.013 0.000 0.750 62 E HN -0.096 nan 8.360 nan 0.000 0.452 63 K N 0.843 121.226 120.400 -0.028 0.000 2.057 63 K HA -0.100 4.227 4.320 0.011 0.000 0.207 63 K C 2.117 178.702 176.600 -0.024 0.000 1.049 63 K CA 1.184 57.452 56.287 -0.030 0.000 0.931 63 K CB -0.416 32.053 32.500 -0.052 0.000 0.714 63 K HN 0.186 nan 8.250 nan 0.000 0.440 64 L N -0.154 121.050 121.223 -0.030 0.000 2.017 64 L HA -0.164 4.183 4.340 0.011 0.000 0.208 64 L C 2.451 179.334 176.870 0.022 0.000 1.073 64 L CA 1.430 56.262 54.840 -0.013 0.000 0.745 64 L CB -0.665 41.385 42.059 -0.014 0.000 0.894 64 L HN 0.262 nan 8.230 nan 0.000 0.432 65 A N -0.572 122.264 122.820 0.026 0.000 1.902 65 A HA -0.244 4.082 4.320 0.011 0.000 0.217 65 A C 2.214 179.821 177.584 0.037 0.000 1.181 65 A CA 1.515 53.576 52.037 0.041 0.000 0.623 65 A CB -0.460 18.560 19.000 0.034 0.000 0.818 65 A HN 0.475 nan 8.150 nan 0.000 0.443 66 Q N -0.751 119.063 119.800 0.023 0.000 2.170 66 Q HA -0.131 4.215 4.340 0.011 0.000 0.203 66 Q C 1.225 177.245 176.000 0.034 0.000 0.976 66 Q CA 1.310 57.128 55.803 0.024 0.000 0.858 66 Q CB -0.017 28.729 28.738 0.013 0.000 0.907 66 Q HN 0.568 nan 8.270 nan 0.000 0.433 67 E N -0.885 119.333 120.200 0.029 0.000 2.474 67 E HA 0.078 4.434 4.350 0.011 0.000 0.195 67 E C 0.694 177.330 176.600 0.060 0.000 1.039 67 E CA 0.518 56.941 56.400 0.038 0.000 0.881 67 E CB 0.768 30.470 29.700 0.003 0.000 0.970 67 E HN 0.439 nan 8.360 nan 0.000 0.486 68 G N 1.863 110.706 108.800 0.071 0.000 2.249 68 G HA2 -0.291 3.675 3.960 0.011 0.000 0.273 68 G HA3 -0.291 3.675 3.960 0.011 0.000 0.273 68 G C 0.138 175.092 174.900 0.089 0.000 1.036 68 G CA 0.547 45.711 45.100 0.106 0.000 0.824 68 G HN 0.192 nan 8.290 nan 0.000 0.504 69 L N -1.488 119.760 121.223 0.041 0.000 2.332 69 L HA 0.895 5.242 4.340 0.011 0.000 0.269 69 L C 0.009 176.988 176.870 0.181 0.000 1.016 69 L CA -1.418 53.439 54.840 0.029 0.000 0.809 69 L CB 1.689 43.705 42.059 -0.072 0.000 1.280 69 L HN 0.118 nan 8.230 nan 0.000 0.447 70 F N 1.552 121.558 119.950 0.092 0.000 2.551 70 F HA 0.474 5.008 4.527 0.010 0.000 0.316 70 F C -0.614 175.328 175.800 0.236 0.000 1.089 70 F CA -0.343 57.767 58.000 0.184 0.000 0.915 70 F CB 1.691 40.840 39.000 0.249 0.000 1.186 70 F HN 0.480 nan 8.300 nan 0.000 0.456 71 Q N 6.386 125.826 119.800 -0.599 0.000 2.356 71 Q HA 0.584 4.931 4.340 0.011 0.000 0.270 71 Q C -2.192 173.588 176.000 -0.368 0.000 1.058 71 Q CA -0.746 54.847 55.803 -0.349 0.000 0.802 71 Q CB 2.530 31.134 28.738 -0.224 0.000 1.303 71 Q HN 0.695 nan 8.270 nan 0.000 0.444 72 F N 0.580 120.391 119.950 -0.232 0.000 2.581 72 F HA 0.741 5.274 4.527 0.010 0.000 0.311 72 F C -2.954 172.720 175.800 -0.209 0.000 1.113 72 F CA -2.736 55.059 58.000 -0.341 0.000 0.935 72 F CB 1.396 40.252 39.000 -0.240 0.000 1.232 72 F HN 0.336 nan 8.300 nan 0.000 0.445 73 P HA 0.236 nan 4.420 nan 0.000 0.277 73 P C -0.131 177.073 177.300 -0.159 0.000 1.240 73 P CA -0.082 62.782 63.100 -0.393 0.000 0.798 73 P CB 2.130 33.594 31.700 -0.393 0.000 0.979 74 T N -0.779 113.713 114.554 -0.103 0.000 3.138 74 T HA 0.281 4.638 4.350 0.011 0.000 0.245 74 T C 0.908 175.745 174.700 0.228 0.000 0.982 74 T CA 0.548 62.756 62.100 0.179 0.000 1.134 74 T CB -0.434 68.595 68.868 0.269 0.000 1.032 74 T HN 0.437 nan 8.240 nan 0.000 0.442 75 V N -1.279 118.699 119.914 0.107 0.000 3.182 75 V HA 0.748 4.875 4.120 0.011 0.000 0.308 75 V C -1.656 174.526 176.094 0.147 0.000 1.240 75 V CA -1.714 60.662 62.300 0.126 0.000 1.063 75 V CB 1.990 33.827 31.823 0.023 0.000 1.076 75 V HN 0.375 nan 8.190 nan 0.000 0.446 76 I N 1.240 121.953 120.570 0.240 0.000 2.389 76 I HA 0.781 4.958 4.170 0.011 0.000 0.288 76 I C 0.612 176.948 176.117 0.364 0.000 0.999 76 I CA -0.141 61.335 61.300 0.293 0.000 1.129 76 I CB 1.538 39.708 38.000 0.282 0.000 1.288 76 I HN 1.028 nan 8.210 nan 0.000 0.444 77 G N 3.446 112.464 108.800 0.363 0.000 3.108 77 G HA2 0.844 4.811 3.960 0.011 0.000 0.268 77 G HA3 0.844 4.811 3.960 0.011 0.000 0.268 77 G C -0.954 173.629 174.900 -0.529 0.000 1.361 77 G CA -0.935 44.145 45.100 -0.035 0.000 1.047 77 G HN 0.729 nan 8.290 nan 0.000 0.540 78 G N -1.707 106.352 108.800 -1.235 0.000 2.667 78 G HA2 0.545 4.511 3.960 0.011 0.000 0.298 78 G HA3 0.545 4.511 3.960 0.011 0.000 0.298 78 G C -1.535 173.071 174.900 -0.489 0.000 1.377 78 G CA -0.365 43.983 45.100 -1.253 0.000 0.964 78 G HN 0.712 nan 8.290 nan 0.000 0.493 79 V N 1.070 121.013 119.914 0.048 0.000 2.427 79 V HA 0.648 4.775 4.120 0.011 0.000 0.286 79 V C -0.071 176.234 176.094 0.351 0.000 1.034 79 V CA -0.620 61.805 62.300 0.208 0.000 0.893 79 V CB 1.218 33.230 31.823 0.316 0.000 0.982 79 V HN 0.586 nan 8.190 nan 0.000 0.452 80 V N 5.605 125.665 119.914 0.244 0.000 3.074 80 V HA 0.541 4.667 4.120 0.011 0.000 0.314 80 V C -1.016 175.250 176.094 0.286 0.000 1.117 80 V CA -0.807 61.684 62.300 0.319 0.000 1.014 80 V CB 2.436 34.322 31.823 0.105 0.000 1.057 80 V HN 0.606 nan 8.190 nan 0.000 0.438 81 L N 4.297 125.730 121.223 0.349 0.000 2.270 81 L HA 0.543 4.890 4.340 0.011 0.000 0.286 81 L C 0.552 177.585 176.870 0.272 0.000 1.059 81 L CA -0.014 55.010 54.840 0.306 0.000 0.839 81 L CB 0.413 42.697 42.059 0.374 0.000 1.221 81 L HN 0.797 nan 8.230 nan 0.000 0.431 82 A N 4.598 127.535 122.820 0.194 0.000 2.409 82 A HA 0.594 4.920 4.320 0.011 0.000 0.262 82 A C 0.114 177.773 177.584 0.126 0.000 1.113 82 A CA -0.284 51.843 52.037 0.151 0.000 0.790 82 A CB 0.707 19.763 19.000 0.092 0.000 1.046 82 A HN 0.582 nan 8.150 nan 0.000 0.496 83 V N 0.283 120.235 119.914 0.063 0.000 3.102 83 V HA 0.749 4.876 4.120 0.011 0.000 0.312 83 V C -0.601 175.452 176.094 -0.068 0.000 1.135 83 V CA -1.072 61.230 62.300 0.003 0.000 1.022 83 V CB 2.322 34.064 31.823 -0.136 0.000 1.056 83 V HN 0.787 nan 8.190 nan 0.000 0.436 84 N N 1.775 120.426 118.700 -0.083 0.000 2.762 84 N HA 0.501 5.248 4.740 0.011 0.000 0.252 84 N C -1.473 173.934 175.510 -0.172 0.000 1.269 84 N CA -0.246 52.751 53.050 -0.088 0.000 0.799 84 N CB 0.572 39.054 38.487 -0.008 0.000 1.173 84 N HN 0.839 nan 8.380 nan 0.000 0.516 85 I N 2.535 122.925 120.570 -0.301 0.000 2.389 85 I HA 0.389 4.566 4.170 0.011 0.000 0.288 85 I C -2.077 173.908 176.117 -0.220 0.000 0.999 85 I CA -2.201 58.857 61.300 -0.404 0.000 1.129 85 I CB 2.090 39.646 38.000 -0.741 0.000 1.288 85 I HN 0.143 nan 8.210 nan 0.000 0.444 86 P HA 0.091 nan 4.420 nan 0.000 0.262 86 P C 0.890 178.143 177.300 -0.079 0.000 1.199 86 P CA 0.752 63.805 63.100 -0.078 0.000 0.763 86 P CB 0.589 32.269 31.700 -0.032 0.000 0.790 87 G N 2.038 110.795 108.800 -0.072 0.000 2.284 87 G HA2 -0.246 3.720 3.960 0.011 0.000 0.247 87 G HA3 -0.246 3.720 3.960 0.011 0.000 0.247 87 G C -0.125 174.728 174.900 -0.078 0.000 1.012 87 G CA -0.394 44.669 45.100 -0.063 0.000 0.618 87 G HN 0.458 nan 8.290 nan 0.000 0.521 88 L N 1.502 122.658 121.223 -0.111 0.000 2.350 88 L HA 0.553 4.900 4.340 0.011 0.000 0.275 88 L C 0.824 177.616 176.870 -0.131 0.000 1.099 88 L CA -0.024 54.741 54.840 -0.125 0.000 0.808 88 L CB 1.239 43.193 42.059 -0.174 0.000 1.149 88 L HN 0.181 nan 8.230 nan 0.000 0.442 89 K N 0.829 121.157 120.400 -0.120 0.000 2.098 89 K HA 0.413 4.740 4.320 0.011 0.000 0.261 89 K C -0.005 176.485 176.600 -0.183 0.000 0.987 89 K CA -0.583 55.624 56.287 -0.134 0.000 0.916 89 K CB 1.053 33.490 32.500 -0.106 0.000 1.039 89 K HN 0.717 nan 8.250 nan 0.000 0.455 90 S N 0.240 115.792 115.700 -0.246 0.000 2.549 90 S HA 0.228 4.704 4.470 0.011 0.000 0.286 90 S C 1.102 175.472 174.600 -0.383 0.000 1.314 90 S CA 0.109 58.059 58.200 -0.417 0.000 1.062 90 S CB 0.589 63.420 63.200 -0.615 0.000 0.865 90 S HN 0.930 nan 8.310 nan 0.000 0.498 91 G N 2.139 110.718 108.800 -0.368 0.000 2.179 91 G HA2 -0.275 3.692 3.960 0.011 0.000 0.260 91 G HA3 -0.275 3.692 3.960 0.011 0.000 0.260 91 G C 0.638 175.518 174.900 -0.033 0.000 0.977 91 G CA 0.469 45.499 45.100 -0.117 0.000 0.641 91 G HN 0.720 nan 8.290 nan 0.000 0.533 92 E N -0.907 119.251 120.200 -0.070 0.000 2.046 92 E HA 0.090 4.446 4.350 0.011 0.000 0.190 92 E C 1.233 177.833 176.600 0.000 0.000 0.982 92 E CA 0.436 56.815 56.400 -0.035 0.000 0.800 92 E CB 0.053 29.717 29.700 -0.060 0.000 0.756 92 E HN 0.435 nan 8.360 nan 0.000 0.449 93 L N 1.444 122.664 121.223 -0.006 0.000 2.416 93 L HA 0.073 4.419 4.340 0.011 0.000 0.272 93 L C -0.696 176.235 176.870 0.102 0.000 1.161 93 L CA 0.142 55.005 54.840 0.038 0.000 0.845 93 L CB 1.249 43.310 42.059 0.002 0.000 1.119 93 L HN -0.285 nan 8.230 nan 0.000 0.464 94 V N 6.529 126.513 119.914 0.116 0.000 2.540 94 V HA 0.516 4.642 4.120 0.011 0.000 0.302 94 V C -0.109 176.073 176.094 0.148 0.000 1.035 94 V CA -0.610 61.770 62.300 0.132 0.000 0.873 94 V CB 1.624 33.508 31.823 0.102 0.000 0.992 94 V HN 0.619 nan 8.190 nan 0.000 0.428 95 L N 4.059 125.377 121.223 0.160 0.000 2.354 95 L HA 0.693 5.040 4.340 0.011 0.000 0.264 95 L C -0.890 176.047 176.870 0.112 0.000 1.008 95 L CA -0.744 54.192 54.840 0.160 0.000 0.819 95 L CB 2.518 44.709 42.059 0.220 0.000 1.339 95 L HN 0.772 nan 8.230 nan 0.000 0.420 96 D N 0.346 120.801 120.400 0.093 0.000 2.449 96 D HA 0.299 4.946 4.640 0.011 0.000 0.250 96 D C 0.928 177.271 176.300 0.071 0.000 1.050 96 D CA -0.399 53.640 54.000 0.064 0.000 1.024 96 D CB 1.320 42.144 40.800 0.039 0.000 1.218 96 D HN 0.494 nan 8.370 nan 0.000 0.566 97 G N -0.316 108.515 108.800 0.052 0.000 2.446 97 G HA2 -0.298 3.668 3.960 0.011 0.000 0.217 97 G HA3 -0.298 3.668 3.960 0.011 0.000 0.217 97 G C 1.299 176.139 174.900 -0.100 0.000 1.168 97 G CA 0.661 45.742 45.100 -0.032 0.000 0.771 97 G HN 0.479 nan 8.290 nan 0.000 0.551 98 K N 0.064 120.420 120.400 -0.073 0.000 2.026 98 K HA -0.082 4.245 4.320 0.011 0.000 0.208 98 K C 2.637 179.237 176.600 -0.000 0.000 1.048 98 K CA 1.715 57.972 56.287 -0.051 0.000 0.929 98 K CB -0.589 31.890 32.500 -0.035 0.000 0.713 98 K HN 0.299 nan 8.250 nan 0.000 0.439 99 T N 2.152 116.723 114.554 0.028 0.000 2.821 99 T HA -0.138 4.219 4.350 0.011 0.000 0.267 99 T C 1.738 176.492 174.700 0.090 0.000 1.046 99 T CA 0.926 63.061 62.100 0.057 0.000 1.139 99 T CB -0.157 68.753 68.868 0.070 0.000 0.871 99 T HN 0.116 nan 8.240 nan 0.000 0.454 100 L N 1.677 122.964 121.223 0.106 0.000 2.017 100 L HA 0.083 4.430 4.340 0.011 0.000 0.208 100 L C 2.550 179.518 176.870 0.163 0.000 1.073 100 L CA 2.065 57.012 54.840 0.177 0.000 0.745 100 L CB -1.237 40.920 42.059 0.164 0.000 0.894 100 L HN 0.279 nan 8.230 nan 0.000 0.432 101 G N -1.263 107.543 108.800 0.010 0.000 2.418 101 G HA2 -0.271 3.695 3.960 0.011 0.000 0.217 101 G HA3 -0.271 3.695 3.960 0.011 0.000 0.217 101 G C 1.264 176.274 174.900 0.185 0.000 1.158 101 G CA 0.855 45.951 45.100 -0.005 0.000 0.771 101 G HN 0.435 nan 8.290 nan 0.000 0.545 102 D N 0.406 120.884 120.400 0.129 0.000 2.219 102 D HA -0.031 4.616 4.640 0.011 0.000 0.205 102 D C 2.496 178.866 176.300 0.116 0.000 0.970 102 D CA 0.312 54.383 54.000 0.119 0.000 0.851 102 D CB -0.046 40.793 40.800 0.065 0.000 0.943 102 D HN 0.384 nan 8.370 nan 0.000 0.488 103 I N -0.320 120.325 120.570 0.124 0.000 2.202 103 I HA -0.273 3.904 4.170 0.011 0.000 0.242 103 I C 1.879 178.042 176.117 0.077 0.000 1.091 103 I CA 0.903 62.234 61.300 0.052 0.000 1.368 103 I CB -0.193 37.835 38.000 0.048 0.000 1.058 103 I HN -0.029 nan 8.210 nan 0.000 0.410 104 Y N 0.505 120.919 120.300 0.190 0.000 2.509 104 Y HA -0.064 4.492 4.550 0.011 0.000 0.293 104 Y C 2.161 178.352 175.900 0.485 0.000 1.133 104 Y CA 0.928 59.241 58.100 0.355 0.000 1.283 104 Y CB -0.210 38.449 38.460 0.331 0.000 1.001 104 Y HN 0.117 nan 8.280 nan 0.000 0.555 105 L N -1.606 119.891 121.223 0.456 0.000 2.492 105 L HA 0.106 4.453 4.340 0.011 0.000 0.223 105 L C 1.834 178.801 176.870 0.162 0.000 1.132 105 L CA 0.885 55.918 54.840 0.321 0.000 0.850 105 L CB -0.375 41.836 42.059 0.253 0.000 0.966 105 L HN 0.377 nan 8.230 nan 0.000 0.454 106 G N -0.187 108.679 108.800 0.109 0.000 2.157 106 G HA2 -0.283 3.684 3.960 0.011 0.000 0.248 106 G HA3 -0.283 3.684 3.960 0.011 0.000 0.248 106 G C 1.007 175.917 174.900 0.016 0.000 0.979 106 G CA 0.414 45.536 45.100 0.037 0.000 0.650 106 G HN 0.327 nan 8.290 nan 0.000 0.529 107 K N -0.550 119.868 120.400 0.031 0.000 2.167 107 K HA 0.228 4.555 4.320 0.011 0.000 0.203 107 K C 1.046 177.639 176.600 -0.010 0.000 1.052 107 K CA 0.697 56.993 56.287 0.016 0.000 0.956 107 K CB 0.349 32.868 32.500 0.032 0.000 0.735 107 K HN 0.483 nan 8.250 nan 0.000 0.451 108 I N 2.133 122.684 120.570 -0.031 0.000 2.330 108 I HA 0.086 4.262 4.170 0.011 0.000 0.289 108 I C 0.778 176.816 176.117 -0.133 0.000 1.001 108 I CA -0.330 60.926 61.300 -0.073 0.000 1.193 108 I CB 1.432 39.385 38.000 -0.078 0.000 1.345 108 I HN -0.082 nan 8.210 nan 0.000 0.461 109 K N 5.212 125.538 120.400 -0.122 0.000 2.348 109 K HA 0.161 4.487 4.320 0.011 0.000 0.194 109 K C 0.274 176.762 176.600 -0.187 0.000 1.052 109 K CA 0.438 56.642 56.287 -0.139 0.000 1.004 109 K CB 0.408 32.863 32.500 -0.075 0.000 0.873 109 K HN 0.527 nan 8.250 nan 0.000 0.523 110 K N -0.857 119.437 120.400 -0.177 0.000 2.318 110 K HA 0.203 4.529 4.320 0.011 0.000 0.249 110 K C 0.077 176.571 176.600 -0.178 0.000 0.942 110 K CA -0.687 55.512 56.287 -0.146 0.000 0.808 110 K CB 0.865 33.346 32.500 -0.031 0.000 1.189 110 K HN -0.151 nan 8.250 nan 0.000 0.428 111 W N 1.270 122.587 121.300 0.029 0.000 2.465 111 W HA -0.148 4.518 4.660 0.011 0.000 0.268 111 W C 1.038 177.576 176.519 0.032 0.000 1.242 111 W CA 1.254 58.619 57.345 0.033 0.000 1.248 111 W CB 0.212 29.690 29.460 0.030 0.000 1.118 111 W HN 0.737 nan 8.180 nan 0.000 0.587 112 D N -0.917 119.607 120.400 0.206 0.000 2.358 112 D HA -0.060 4.586 4.640 0.011 0.000 0.224 112 D C 0.105 176.456 176.300 0.085 0.000 1.123 112 D CA 0.027 54.111 54.000 0.140 0.000 0.833 112 D CB -0.972 39.893 40.800 0.109 0.000 0.946 112 D HN 0.046 nan 8.370 nan 0.000 0.505 113 D N 1.893 122.330 120.400 0.061 0.000 2.488 113 D HA -0.110 4.537 4.640 0.011 0.000 0.238 113 D C 1.495 177.822 176.300 0.045 0.000 1.138 113 D CA 0.071 54.089 54.000 0.029 0.000 0.873 113 D CB 1.219 42.015 40.800 -0.007 0.000 1.183 113 D HN 0.170 nan 8.370 nan 0.000 0.458 114 E N 3.611 123.831 120.200 0.034 0.000 2.136 114 E HA -0.298 4.058 4.350 0.011 0.000 0.202 114 E C 1.685 178.309 176.600 0.040 0.000 1.019 114 E CA 1.646 58.067 56.400 0.035 0.000 0.819 114 E CB -0.725 28.990 29.700 0.025 0.000 0.739 114 E HN 0.535 nan 8.360 nan 0.000 0.458 115 A N 1.395 124.237 122.820 0.036 0.000 1.933 115 A HA -0.081 4.245 4.320 0.011 0.000 0.218 115 A C 2.439 180.060 177.584 0.062 0.000 1.175 115 A CA 1.470 53.532 52.037 0.041 0.000 0.628 115 A CB -0.596 18.424 19.000 0.033 0.000 0.814 115 A HN 0.262 nan 8.150 nan 0.000 0.444 116 I N -0.489 120.128 120.570 0.079 0.000 2.286 116 I HA -0.181 3.996 4.170 0.011 0.000 0.245 116 I C 2.946 179.128 176.117 0.109 0.000 1.104 116 I CA 0.853 62.226 61.300 0.121 0.000 1.397 116 I CB -0.362 37.747 38.000 0.183 0.000 1.072 116 I HN 0.322 nan 8.210 nan 0.000 0.417 117 A N 1.035 123.910 122.820 0.091 0.000 1.940 117 A HA -0.251 4.075 4.320 0.011 0.000 0.219 117 A C 2.289 179.909 177.584 0.060 0.000 1.176 117 A CA 1.801 53.883 52.037 0.074 0.000 0.631 117 A CB -0.496 18.541 19.000 0.062 0.000 0.814 117 A HN 0.333 nan 8.150 nan 0.000 0.446 118 K N -0.673 119.759 120.400 0.054 0.000 2.148 118 K HA 0.048 4.374 4.320 0.011 0.000 0.204 118 K C 1.568 178.196 176.600 0.047 0.000 1.050 118 K CA 1.064 57.377 56.287 0.044 0.000 0.942 118 K CB -0.250 32.272 32.500 0.037 0.000 0.724 118 K HN 0.470 nan 8.250 nan 0.000 0.446 119 L N 0.713 121.971 121.223 0.059 0.000 2.492 119 L HA -0.037 4.310 4.340 0.011 0.000 0.223 119 L C 0.348 177.257 176.870 0.064 0.000 1.132 119 L CA 0.512 55.390 54.840 0.062 0.000 0.850 119 L CB 0.082 42.188 42.059 0.079 0.000 0.966 119 L HN 0.158 nan 8.230 nan 0.000 0.454 120 N N 0.453 119.191 118.700 0.064 0.000 2.723 120 N HA 0.216 4.962 4.740 0.011 0.000 0.290 120 N C -2.532 173.006 175.510 0.046 0.000 1.882 120 N CA -0.912 52.172 53.050 0.058 0.000 0.851 120 N CB 1.010 39.539 38.487 0.070 0.000 1.234 120 N HN -0.003 nan 8.380 nan 0.000 0.491 121 P HA 0.047 nan 4.420 nan 0.000 0.268 121 P C 0.977 178.293 177.300 0.027 0.000 1.204 121 P CA 0.956 64.075 63.100 0.031 0.000 0.768 121 P CB 0.911 32.627 31.700 0.027 0.000 0.842 122 G N 1.606 110.420 108.800 0.024 0.000 2.205 122 G HA2 -0.268 3.699 3.960 0.011 0.000 0.261 122 G HA3 -0.268 3.699 3.960 0.011 0.000 0.261 122 G C -0.219 174.692 174.900 0.018 0.000 0.980 122 G CA 0.076 45.188 45.100 0.019 0.000 0.632 122 G HN 0.603 nan 8.290 nan 0.000 0.533 123 L N 1.535 122.772 121.223 0.024 0.000 2.265 123 L HA 0.593 4.939 4.340 0.011 0.000 0.288 123 L C 0.727 177.612 176.870 0.024 0.000 1.058 123 L CA -1.138 53.714 54.840 0.021 0.000 0.809 123 L CB 0.968 43.044 42.059 0.027 0.000 1.179 123 L HN 0.152 nan 8.230 nan 0.000 0.429 124 K N 6.825 127.234 120.400 0.015 0.000 2.349 124 K HA 0.245 4.571 4.320 0.011 0.000 0.289 124 K C -1.498 175.115 176.600 0.023 0.000 1.064 124 K CA -0.027 56.271 56.287 0.018 0.000 0.947 124 K CB 0.017 32.522 32.500 0.008 0.000 1.007 124 K HN 0.691 nan 8.250 nan 0.000 0.478 125 L N 6.977 128.227 121.223 0.045 0.000 2.329 125 L HA 0.487 4.833 4.340 0.011 0.000 0.279 125 L C -1.846 175.072 176.870 0.080 0.000 1.014 125 L CA -2.164 52.719 54.840 0.070 0.000 0.814 125 L CB 1.844 43.974 42.059 0.118 0.000 1.257 125 L HN 0.605 nan 8.230 nan 0.000 0.424 126 P HA 0.127 nan 4.420 nan 0.000 0.279 126 P C -0.285 177.097 177.300 0.138 0.000 1.252 126 P CA -0.602 62.552 63.100 0.090 0.000 0.811 126 P CB 1.420 33.160 31.700 0.067 0.000 1.035 127 S N -0.357 115.405 115.700 0.102 0.000 2.994 127 S HA 0.116 4.592 4.470 0.011 0.000 0.247 127 S C 0.469 175.135 174.600 0.109 0.000 1.323 127 S CA -0.460 57.798 58.200 0.097 0.000 1.246 127 S CB -0.696 62.541 63.200 0.061 0.000 0.994 127 S HN 0.458 nan 8.310 nan 0.000 0.484 128 Q N 2.087 121.995 119.800 0.179 0.000 2.261 128 Q HA 0.350 4.697 4.340 0.011 0.000 0.252 128 Q C -0.586 175.525 176.000 0.185 0.000 0.915 128 Q CA -0.379 55.547 55.803 0.206 0.000 0.915 128 Q CB 0.579 29.494 28.738 0.294 0.000 1.204 128 Q HN 0.409 nan 8.270 nan 0.000 0.421 129 N N 3.232 121.993 118.700 0.102 0.000 2.492 129 N HA 0.133 4.880 4.740 0.011 0.000 0.260 129 N C -0.541 174.967 175.510 -0.004 0.000 1.215 129 N CA 0.250 53.308 53.050 0.013 0.000 0.923 129 N CB 0.433 38.929 38.487 0.016 0.000 1.092 129 N HN 0.599 nan 8.380 nan 0.000 0.448 130 I N 1.050 121.489 120.570 -0.218 0.000 2.371 130 I HA 0.196 4.373 4.170 0.011 0.000 0.290 130 I C 0.389 176.450 176.117 -0.094 0.000 1.028 130 I CA -0.585 60.526 61.300 -0.316 0.000 1.345 130 I CB 0.809 38.384 38.000 -0.709 0.000 1.407 130 I HN 0.407 nan 8.210 nan 0.000 0.501 131 A N 7.460 130.303 122.820 0.039 0.000 2.412 131 A HA 0.503 4.830 4.320 0.011 0.000 0.334 131 A C -0.277 177.305 177.584 -0.003 0.000 1.419 131 A CA -0.461 51.596 52.037 0.032 0.000 0.930 131 A CB 0.243 19.299 19.000 0.093 0.000 1.149 131 A HN 0.479 nan 8.150 nan 0.000 0.515 132 V N 3.031 122.884 119.914 -0.102 0.000 2.572 132 V HA 0.206 4.332 4.120 0.011 0.000 0.291 132 V C 0.217 176.203 176.094 -0.180 0.000 1.039 132 V CA 0.180 62.352 62.300 -0.214 0.000 1.055 132 V CB 1.096 32.686 31.823 -0.389 0.000 0.969 132 V HN 0.552 nan 8.190 nan 0.000 0.482 133 V N 6.299 126.106 119.914 -0.179 0.000 2.604 133 V HA 0.805 4.931 4.120 0.011 0.000 0.305 133 V C -0.158 175.746 176.094 -0.317 0.000 1.043 133 V CA -0.823 61.307 62.300 -0.284 0.000 0.888 133 V CB 1.971 33.633 31.823 -0.268 0.000 0.995 133 V HN 1.096 nan 8.190 nan 0.000 0.429 134 R N 3.003 123.202 120.500 -0.502 0.000 2.831 134 R HA 0.698 5.045 4.340 0.011 0.000 0.266 134 R C -0.887 174.993 176.300 -0.701 0.000 1.051 134 R CA -1.050 54.636 56.100 -0.689 0.000 0.943 134 R CB 0.764 30.453 30.300 -1.018 0.000 1.228 134 R HN 0.360 nan 8.270 nan 0.000 0.467 135 R N 0.163 120.329 120.500 -0.556 0.000 2.438 135 R HA 0.360 4.706 4.340 0.011 0.000 0.287 135 R C 0.424 176.645 176.300 -0.132 0.000 1.077 135 R CA 0.383 56.331 56.100 -0.254 0.000 1.034 135 R CB 1.226 31.538 30.300 0.019 0.000 0.993 135 R HN 0.920 nan 8.270 nan 0.000 0.459 136 A N 3.045 125.809 122.820 -0.095 0.000 1.903 136 A HA -0.061 4.266 4.320 0.011 0.000 0.213 136 A C 0.525 178.154 177.584 0.075 0.000 1.185 136 A CA 0.837 52.869 52.037 -0.008 0.000 0.628 136 A CB -0.116 18.867 19.000 -0.027 0.000 0.830 136 A HN 0.784 nan 8.150 nan 0.000 0.446 137 D N -0.129 120.310 120.400 0.066 0.000 2.312 137 D HA 0.381 5.028 4.640 0.011 0.000 0.248 137 D C 0.459 176.840 176.300 0.136 0.000 1.086 137 D CA -0.004 54.049 54.000 0.089 0.000 0.948 137 D CB 0.663 41.500 40.800 0.060 0.000 1.162 137 D HN 0.103 nan 8.370 nan 0.000 0.446 138 G N -0.461 108.414 108.800 0.125 0.000 2.299 138 G HA2 0.355 4.322 3.960 0.011 0.000 0.256 138 G HA3 0.355 4.322 3.960 0.011 0.000 0.256 138 G C -0.188 174.801 174.900 0.150 0.000 1.259 138 G CA -0.219 44.967 45.100 0.143 0.000 0.943 138 G HN 0.454 nan 8.290 nan 0.000 0.479 139 S N 1.249 117.071 115.700 0.204 0.000 2.538 139 S HA 0.596 5.072 4.470 0.011 0.000 0.288 139 S C 1.303 176.052 174.600 0.248 0.000 1.108 139 S CA 0.086 58.415 58.200 0.216 0.000 0.971 139 S CB 1.679 65.028 63.200 0.248 0.000 1.041 139 S HN 0.785 nan 8.310 nan 0.000 0.483 140 G N 2.304 111.224 108.800 0.200 0.000 2.422 140 G HA2 -0.068 3.899 3.960 0.011 0.000 0.218 140 G HA3 -0.068 3.899 3.960 0.011 0.000 0.218 140 G C 1.076 176.133 174.900 0.262 0.000 1.140 140 G CA 1.317 46.534 45.100 0.194 0.000 0.775 140 G HN 0.733 nan 8.290 nan 0.000 0.545 141 T N 1.095 115.823 114.554 0.290 0.000 2.821 141 T HA -0.075 4.282 4.350 0.011 0.000 0.267 141 T C 2.791 177.718 174.700 0.378 0.000 1.046 141 T CA 1.401 63.725 62.100 0.373 0.000 1.139 141 T CB -0.186 68.947 68.868 0.442 0.000 0.871 141 T HN 0.240 nan 8.240 nan 0.000 0.454 142 S N 1.043 117.007 115.700 0.440 0.000 2.382 142 S HA -0.027 4.449 4.470 0.011 0.000 0.228 142 S C 1.597 176.401 174.600 0.340 0.000 1.027 142 S CA 0.752 59.224 58.200 0.453 0.000 0.991 142 S CB -0.460 63.116 63.200 0.626 0.000 0.823 142 S HN 0.516 nan 8.310 nan 0.000 0.469 143 F N 2.613 122.676 119.950 0.190 0.000 2.069 143 F HA -0.153 4.380 4.527 0.011 0.000 0.298 143 F C 2.145 178.000 175.800 0.092 0.000 1.113 143 F CA 1.239 59.310 58.000 0.118 0.000 1.214 143 F CB -0.732 38.320 39.000 0.087 0.000 0.978 143 F HN -0.037 nan 8.300 nan 0.000 0.474 144 V N 0.132 120.086 119.914 0.066 0.000 2.287 144 V HA -0.313 3.813 4.120 0.011 0.000 0.248 144 V C 2.258 178.330 176.094 -0.037 0.000 1.053 144 V CA 2.180 64.465 62.300 -0.026 0.000 1.027 144 V CB -1.067 30.833 31.823 0.128 0.000 0.646 144 V HN 0.448 nan 8.190 nan 0.000 0.447 145 F N 1.938 121.789 119.950 -0.166 0.000 2.095 145 F HA -0.237 4.296 4.527 0.010 0.000 0.298 145 F C 2.732 178.343 175.800 -0.316 0.000 1.104 145 F CA 2.251 60.070 58.000 -0.302 0.000 1.232 145 F CB -0.755 37.831 39.000 -0.690 0.000 0.987 145 F HN 0.330 nan 8.300 nan 0.000 0.475 146 T N -3.239 111.170 114.554 -0.241 0.000 2.904 146 T HA -0.101 4.255 4.350 0.011 0.000 0.267 146 T C 2.195 176.716 174.700 -0.299 0.000 1.059 146 T CA 1.308 63.240 62.100 -0.280 0.000 1.137 146 T CB -0.743 68.155 68.868 0.050 0.000 0.879 146 T HN 0.201 nan 8.240 nan 0.000 0.467 147 S N 0.682 116.174 115.700 -0.347 0.000 2.368 147 S HA -0.035 4.442 4.470 0.011 0.000 0.225 147 S C 1.568 176.003 174.600 -0.276 0.000 1.030 147 S CA 1.163 59.148 58.200 -0.358 0.000 0.999 147 S CB -0.617 62.277 63.200 -0.510 0.000 0.844 147 S HN 0.681 nan 8.310 nan 0.000 0.459 148 Y N 2.319 122.381 120.300 -0.397 0.000 2.114 148 Y HA -0.054 4.503 4.550 0.010 0.000 0.284 148 Y C 1.896 177.518 175.900 -0.463 0.000 1.143 148 Y CA 1.256 59.120 58.100 -0.392 0.000 1.135 148 Y CB -0.584 37.632 38.460 -0.406 0.000 0.980 148 Y HN 0.123 nan 8.280 nan 0.000 0.499 149 L N -0.082 120.647 121.223 -0.824 0.000 2.079 149 L HA -0.268 4.078 4.340 0.011 0.000 0.210 149 L C 2.726 179.254 176.870 -0.569 0.000 1.081 149 L CA 1.293 55.554 54.840 -0.965 0.000 0.752 149 L CB -1.053 40.056 42.059 -1.582 0.000 0.896 149 L HN 0.393 nan 8.230 nan 0.000 0.433 150 A N -0.137 122.487 122.820 -0.327 0.000 2.019 150 A HA -0.189 4.137 4.320 0.011 0.000 0.219 150 A C 2.284 179.756 177.584 -0.187 0.000 1.164 150 A CA 1.430 53.412 52.037 -0.093 0.000 0.644 150 A CB -0.257 18.720 19.000 -0.038 0.000 0.805 150 A HN 0.356 nan 8.150 nan 0.000 0.449 151 K N -0.475 119.738 120.400 -0.311 0.000 2.167 151 K HA -0.017 4.310 4.320 0.011 0.000 0.203 151 K C 1.504 177.920 176.600 -0.307 0.000 1.052 151 K CA 1.449 57.565 56.287 -0.284 0.000 0.956 151 K CB -0.024 32.295 32.500 -0.303 0.000 0.735 151 K HN 0.529 nan 8.250 nan 0.000 0.451 152 V N -2.338 117.311 119.914 -0.442 0.000 3.643 152 V HA 0.206 4.333 4.120 0.011 0.000 0.280 152 V C 0.086 176.038 176.094 -0.238 0.000 1.351 152 V CA -0.391 61.687 62.300 -0.369 0.000 1.073 152 V CB 0.008 31.502 31.823 -0.549 0.000 0.863 152 V HN 0.133 nan 8.190 nan 0.000 0.436 153 N N 1.050 119.634 118.700 -0.194 0.000 2.558 153 N HA 0.246 4.993 4.740 0.011 0.000 0.285 153 N C 0.465 175.972 175.510 -0.006 0.000 1.112 153 N CA -0.105 52.902 53.050 -0.073 0.000 0.857 153 N CB 2.139 40.601 38.487 -0.042 0.000 1.376 153 N HN 0.342 nan 8.380 nan 0.000 0.526 154 E N 1.635 121.825 120.200 -0.017 0.000 2.110 154 E HA -0.221 4.136 4.350 0.011 0.000 0.193 154 E C 0.937 177.539 176.600 0.004 0.000 0.988 154 E CA 1.071 57.462 56.400 -0.014 0.000 0.804 154 E CB 0.350 30.035 29.700 -0.026 0.000 0.745 154 E HN 0.701 nan 8.360 nan 0.000 0.458 155 E N 0.661 120.874 120.200 0.022 0.000 2.077 155 E HA -0.201 4.156 4.350 0.011 0.000 0.193 155 E C 1.805 178.411 176.600 0.009 0.000 0.989 155 E CA 0.919 57.327 56.400 0.012 0.000 0.800 155 E CB -0.125 29.592 29.700 0.028 0.000 0.746 155 E HN 0.387 nan 8.360 nan 0.000 0.452 156 W N 2.224 123.476 121.300 -0.081 0.000 2.354 156 W HA -0.226 4.440 4.660 0.010 0.000 0.315 156 W C 2.144 178.589 176.519 -0.123 0.000 1.206 156 W CA 1.890 59.176 57.345 -0.098 0.000 1.290 156 W CB -0.439 28.944 29.460 -0.128 0.000 1.152 156 W HN 0.033 nan 8.180 nan 0.000 0.489 157 K N 0.408 120.883 120.400 0.124 0.000 2.044 157 K HA -0.256 4.071 4.320 0.011 0.000 0.210 157 K C 1.636 178.183 176.600 -0.088 0.000 1.049 157 K CA 2.127 58.427 56.287 0.022 0.000 0.927 157 K CB -0.514 31.985 32.500 -0.001 0.000 0.713 157 K HN 0.034 nan 8.250 nan 0.000 0.443 158 N N 0.550 119.197 118.700 -0.089 0.000 2.354 158 N HA -0.068 4.679 4.740 0.011 0.000 0.179 158 N C 1.153 176.574 175.510 -0.148 0.000 1.021 158 N CA 0.904 53.893 53.050 -0.102 0.000 0.887 158 N CB -0.108 38.336 38.487 -0.072 0.000 0.974 158 N HN 0.361 nan 8.380 nan 0.000 0.437 159 N N -0.378 118.194 118.700 -0.213 0.000 2.454 159 N HA 0.068 4.815 4.740 0.011 0.000 0.177 159 N C 1.395 176.683 175.510 -0.369 0.000 1.049 159 N CA 0.413 53.313 53.050 -0.250 0.000 0.887 159 N CB 0.905 39.263 38.487 -0.216 0.000 1.095 159 N HN 0.013 nan 8.380 nan 0.000 0.446 160 V N -0.122 119.431 119.914 -0.601 0.000 2.806 160 V HA 0.321 4.447 4.120 0.011 0.000 0.239 160 V C 1.368 177.130 176.094 -0.554 0.000 1.113 160 V CA 0.773 62.599 62.300 -0.790 0.000 1.137 160 V CB -0.283 30.542 31.823 -1.663 0.000 0.865 160 V HN 0.412 nan 8.190 nan 0.000 0.482 161 G N 0.825 109.340 108.800 -0.476 0.000 2.542 161 G HA2 -0.188 3.778 3.960 0.011 0.000 0.235 161 G HA3 -0.188 3.778 3.960 0.011 0.000 0.235 161 G C -0.147 174.747 174.900 -0.011 0.000 1.286 161 G CA -0.076 44.922 45.100 -0.170 0.000 0.904 161 G HN 0.491 nan 8.290 nan 0.000 0.577 162 T N 0.251 114.794 114.554 -0.019 0.000 2.893 162 T HA 0.867 5.224 4.350 0.011 0.000 0.291 162 T C 0.398 175.128 174.700 0.051 0.000 1.028 162 T CA 0.714 62.812 62.100 -0.003 0.000 0.995 162 T CB 1.714 70.532 68.868 -0.082 0.000 1.051 162 T HN 2.344 nan 8.240 nan 0.000 0.470 163 G N 0.182 109.058 108.800 0.126 0.000 2.325 163 G HA2 0.367 4.334 3.960 0.011 0.000 0.297 163 G HA3 0.367 4.334 3.960 0.011 0.000 0.297 163 G C 0.349 175.443 174.900 0.324 0.000 1.448 163 G CA -0.569 44.682 45.100 0.253 0.000 0.838 163 G HN 0.463 nan 8.290 nan 0.000 0.579 164 S N -0.883 115.001 115.700 0.306 0.000 2.453 164 S HA 0.195 4.671 4.470 0.011 0.000 0.231 164 S C 0.886 175.650 174.600 0.273 0.000 1.005 164 S CA 1.426 59.796 58.200 0.283 0.000 0.949 164 S CB 0.044 63.343 63.200 0.166 0.000 0.774 164 S HN 0.743 nan 8.310 nan 0.000 0.510 165 T N 0.914 115.591 114.554 0.205 0.000 2.916 165 T HA 0.649 5.006 4.350 0.011 0.000 0.298 165 T C -1.053 173.681 174.700 0.056 0.000 1.031 165 T CA -0.376 61.842 62.100 0.197 0.000 0.993 165 T CB 2.317 71.275 68.868 0.149 0.000 1.045 165 T HN -0.097 nan 8.240 nan 0.000 0.454 166 V N 1.971 121.838 119.914 -0.078 0.000 3.188 166 V HA 0.540 4.666 4.120 0.011 0.000 0.305 166 V C -0.891 174.944 176.094 -0.431 0.000 1.232 166 V CA -1.078 61.005 62.300 -0.362 0.000 1.043 166 V CB 2.594 34.041 31.823 -0.626 0.000 1.068 166 V HN 0.777 nan 8.190 nan 0.000 0.439 167 K N 2.729 122.908 120.400 -0.368 0.000 2.150 167 K HA 0.174 4.500 4.320 0.011 0.000 0.261 167 K C -1.174 175.274 176.600 -0.254 0.000 1.127 167 K CA -0.400 55.762 56.287 -0.209 0.000 0.989 167 K CB 0.095 32.505 32.500 -0.151 0.000 1.475 167 K HN 0.554 nan 8.250 nan 0.000 0.391 168 W N 4.961 126.298 121.300 0.062 0.000 2.322 168 W HA 0.084 4.751 4.660 0.011 0.000 0.328 168 W C -1.335 175.220 176.519 0.060 0.000 1.395 168 W CA -1.678 55.742 57.345 0.125 0.000 1.267 168 W CB 0.144 29.735 29.460 0.217 0.000 1.259 168 W HN 0.592 nan 8.180 nan 0.000 0.560 169 P HA -0.132 nan 4.420 nan 0.000 0.216 169 P C -0.039 177.362 177.300 0.169 0.000 1.150 169 P CA 1.671 64.843 63.100 0.121 0.000 0.837 169 P CB 0.141 31.902 31.700 0.101 0.000 0.786 170 I N -7.579 113.140 120.570 0.249 0.000 3.263 170 I HA 0.773 4.949 4.170 0.011 0.000 0.314 170 I C -0.801 175.402 176.117 0.143 0.000 1.269 170 I CA -1.174 60.217 61.300 0.151 0.000 0.942 170 I CB 1.665 39.706 38.000 0.069 0.000 1.305 170 I HN 0.030 nan 8.210 nan 0.000 0.474 171 G N 1.854 110.671 108.800 0.028 0.000 2.742 171 G HA2 0.238 4.205 3.960 0.011 0.000 0.686 171 G HA3 0.238 4.205 3.960 0.011 0.000 0.686 171 G C -1.610 173.225 174.900 -0.109 0.000 1.220 171 G CA -1.117 43.942 45.100 -0.068 0.000 0.783 171 G HN 0.550 nan 8.290 nan 0.000 0.646 172 L N 1.417 122.533 121.223 -0.179 0.000 2.371 172 L HA 0.652 4.999 4.340 0.011 0.000 0.272 172 L C 1.489 178.085 176.870 -0.457 0.000 1.124 172 L CA 0.195 54.891 54.840 -0.241 0.000 0.816 172 L CB 0.982 42.922 42.059 -0.199 0.000 1.129 172 L HN 1.054 nan 8.230 nan 0.000 0.448 173 G N 1.216 109.791 108.800 -0.376 0.000 2.327 173 G HA2 0.525 4.492 3.960 0.011 0.000 0.302 173 G HA3 0.525 4.492 3.960 0.011 0.000 0.302 173 G C 0.047 174.649 174.900 -0.497 0.000 1.113 173 G CA -0.268 44.599 45.100 -0.388 0.000 0.921 173 G HN 0.800 nan 8.290 nan 0.000 0.425 174 G N 1.266 109.726 108.800 -0.567 0.000 2.371 174 G HA2 0.501 4.467 3.960 0.011 0.000 0.326 174 G HA3 0.501 4.467 3.960 0.011 0.000 0.326 174 G C -0.298 174.505 174.900 -0.162 0.000 1.127 174 G CA -0.783 44.086 45.100 -0.384 0.000 0.885 174 G HN 0.643 nan 8.290 nan 0.000 0.477 175 K N 1.883 122.265 120.400 -0.030 0.000 2.267 175 K HA 0.529 4.856 4.320 0.011 0.000 0.282 175 K C 0.701 177.289 176.600 -0.021 0.000 1.078 175 K CA 0.549 56.830 56.287 -0.011 0.000 0.903 175 K CB 0.084 32.602 32.500 0.030 0.000 1.111 175 K HN 1.242 nan 8.250 nan 0.000 0.475 176 G N 3.147 111.921 108.800 -0.042 0.000 2.814 176 G HA2 -0.257 3.709 3.960 0.011 0.000 0.677 176 G HA3 -0.257 3.709 3.960 0.011 0.000 0.677 176 G C 0.231 175.028 174.900 -0.172 0.000 1.429 176 G CA -0.366 44.696 45.100 -0.064 0.000 0.868 176 G HN 0.718 nan 8.290 nan 0.000 0.553 177 N N 0.621 119.133 118.700 -0.313 0.000 2.166 177 N HA -0.137 4.610 4.740 0.011 0.000 0.186 177 N C 2.056 177.252 175.510 -0.522 0.000 1.019 177 N CA 1.993 54.665 53.050 -0.631 0.000 0.856 177 N CB -0.188 37.483 38.487 -1.361 0.000 0.993 177 N HN 0.793 nan 8.380 nan 0.000 0.426 178 D N -0.235 120.000 120.400 -0.275 0.000 2.178 178 D HA -0.082 4.565 4.640 0.011 0.000 0.202 178 D C 1.863 178.199 176.300 0.059 0.000 0.974 178 D CA 1.074 55.126 54.000 0.086 0.000 0.841 178 D CB -0.955 40.007 40.800 0.271 0.000 0.953 178 D HN 0.161 nan 8.370 nan 0.000 0.478 179 G N 1.016 109.825 108.800 0.015 0.000 2.418 179 G HA2 -0.155 3.811 3.960 0.011 0.000 0.217 179 G HA3 -0.155 3.811 3.960 0.011 0.000 0.217 179 G C 1.914 176.880 174.900 0.110 0.000 1.158 179 G CA 0.714 45.864 45.100 0.083 0.000 0.771 179 G HN 0.338 nan 8.290 nan 0.000 0.545 180 I N 1.249 121.778 120.570 -0.069 0.000 2.252 180 I HA -0.132 4.044 4.170 0.011 0.000 0.245 180 I C 3.295 179.414 176.117 0.002 0.000 1.102 180 I CA 0.826 62.050 61.300 -0.127 0.000 1.385 180 I CB -0.221 37.572 38.000 -0.346 0.000 1.064 180 I HN 0.248 nan 8.210 nan 0.000 0.414 181 A N 0.952 123.778 122.820 0.011 0.000 1.908 181 A HA -0.223 4.103 4.320 0.011 0.000 0.218 181 A C 2.552 180.184 177.584 0.080 0.000 1.181 181 A CA 2.042 54.117 52.037 0.064 0.000 0.627 181 A CB -0.840 18.240 19.000 0.134 0.000 0.818 181 A HN 0.441 nan 8.150 nan 0.000 0.445 182 A N -1.453 121.427 122.820 0.100 0.000 1.902 182 A HA -0.015 4.311 4.320 0.011 0.000 0.217 182 A C 1.995 179.611 177.584 0.054 0.000 1.181 182 A CA 1.535 53.610 52.037 0.065 0.000 0.623 182 A CB -0.712 18.321 19.000 0.055 0.000 0.818 182 A HN 0.465 nan 8.150 nan 0.000 0.443 183 F N -0.060 119.870 119.950 -0.033 0.000 2.102 183 F HA -0.155 4.378 4.527 0.011 0.000 0.298 183 F C 2.490 178.276 175.800 -0.023 0.000 1.105 183 F CA 1.790 59.770 58.000 -0.034 0.000 1.239 183 F CB -0.391 38.575 39.000 -0.056 0.000 0.991 183 F HN 0.030 nan 8.300 nan 0.000 0.474 184 V N -0.381 119.641 119.914 0.180 0.000 2.392 184 V HA -0.350 3.776 4.120 0.011 0.000 0.249 184 V C 2.268 178.394 176.094 0.053 0.000 1.059 184 V CA 2.152 64.514 62.300 0.103 0.000 1.051 184 V CB -0.777 31.088 31.823 0.069 0.000 0.658 184 V HN 0.375 nan 8.190 nan 0.000 0.455 185 Q N 0.317 120.136 119.800 0.031 0.000 2.079 185 Q HA -0.194 4.152 4.340 0.011 0.000 0.200 185 Q C 2.373 178.363 176.000 -0.016 0.000 0.974 185 Q CA 1.590 57.391 55.803 -0.003 0.000 0.840 185 Q CB -0.034 28.697 28.738 -0.011 0.000 0.898 185 Q HN 0.727 nan 8.270 nan 0.000 0.430 186 R N -0.620 119.861 120.500 -0.031 0.000 2.317 186 R HA 0.087 4.433 4.340 0.011 0.000 0.208 186 R C -0.471 175.811 176.300 -0.030 0.000 0.914 186 R CA 0.049 56.117 56.100 -0.054 0.000 1.060 186 R CB 0.252 30.486 30.300 -0.110 0.000 1.015 186 R HN 0.079 nan 8.270 nan 0.000 0.498 187 L N 2.847 124.078 121.223 0.013 0.000 2.301 187 L HA 0.462 4.809 4.340 0.011 0.000 0.278 187 L C -2.464 174.444 176.870 0.063 0.000 1.022 187 L CA -2.306 52.563 54.840 0.048 0.000 0.854 187 L CB 1.682 43.803 42.059 0.104 0.000 1.226 187 L HN -0.134 nan 8.230 nan 0.000 0.429 188 P HA 0.222 nan 4.420 nan 0.000 0.264 188 P C 0.904 178.272 177.300 0.114 0.000 1.193 188 P CA 0.582 63.714 63.100 0.053 0.000 0.763 188 P CB 0.846 32.569 31.700 0.039 0.000 0.810 189 G N 1.943 110.834 108.800 0.151 0.000 2.176 189 G HA2 -0.174 3.792 3.960 0.011 0.000 0.253 189 G HA3 -0.174 3.792 3.960 0.011 0.000 0.253 189 G C 0.455 175.641 174.900 0.476 0.000 0.979 189 G CA -0.038 45.287 45.100 0.375 0.000 0.641 189 G HN 0.831 nan 8.290 nan 0.000 0.530 190 A N -0.304 122.675 122.820 0.265 0.000 2.386 190 A HA 0.745 5.071 4.320 0.011 0.000 0.248 190 A C 0.199 177.975 177.584 0.319 0.000 1.082 190 A CA 0.589 52.773 52.037 0.245 0.000 0.789 190 A CB 0.669 19.766 19.000 0.161 0.000 1.025 190 A HN 1.509 nan 8.150 nan 0.000 0.490 191 I N 0.527 121.268 120.570 0.285 0.000 2.569 191 I HA 0.695 4.872 4.170 0.011 0.000 0.290 191 I C -0.112 176.123 176.117 0.197 0.000 1.088 191 I CA -0.195 61.301 61.300 0.326 0.000 1.047 191 I CB 1.998 40.289 38.000 0.486 0.000 1.237 191 I HN 0.795 nan 8.210 nan 0.000 0.421 192 G N 5.788 114.685 108.800 0.162 0.000 2.746 192 G HA2 0.441 4.408 3.960 0.011 0.000 0.297 192 G HA3 0.441 4.408 3.960 0.011 0.000 0.297 192 G C -1.866 173.006 174.900 -0.048 0.000 1.426 192 G CA -0.588 44.516 45.100 0.007 0.000 0.989 192 G HN 0.653 nan 8.290 nan 0.000 0.520 193 Y N 0.671 120.840 120.300 -0.218 0.000 2.316 193 Y HA 0.725 5.281 4.550 0.011 0.000 0.331 193 Y C 0.106 175.882 175.900 -0.206 0.000 1.083 193 Y CA -1.442 56.446 58.100 -0.353 0.000 1.206 193 Y CB 1.380 39.212 38.460 -1.045 0.000 1.195 193 Y HN 0.649 nan 8.280 nan 0.000 0.497 194 V N 0.300 120.210 119.914 -0.007 0.000 3.147 194 V HA 0.554 4.681 4.120 0.011 0.000 0.306 194 V C -0.589 175.541 176.094 0.060 0.000 1.209 194 V CA -1.335 60.951 62.300 -0.023 0.000 1.023 194 V CB 1.722 33.531 31.823 -0.024 0.000 1.059 194 V HN 0.874 nan 8.190 nan 0.000 0.435 195 E N 1.710 121.935 120.200 0.042 0.000 2.413 195 E HA 0.091 4.447 4.350 0.011 0.000 0.263 195 E C 0.532 177.149 176.600 0.029 0.000 1.015 195 E CA 0.311 56.647 56.400 -0.107 0.000 0.916 195 E CB 0.469 30.062 29.700 -0.177 0.000 0.947 195 E HN 0.781 nan 8.360 nan 0.000 0.440 196 Y N 4.572 124.705 120.300 -0.277 0.000 2.062 196 Y HA -0.303 4.254 4.550 0.011 0.000 0.276 196 Y C 1.645 177.468 175.900 -0.129 0.000 1.189 196 Y CA 2.589 60.548 58.100 -0.235 0.000 1.130 196 Y CB -0.677 37.638 38.460 -0.241 0.000 0.959 196 Y HN 0.870 nan 8.280 nan 0.000 0.499 197 W N -0.285 120.753 121.300 -0.435 0.000 2.305 197 W HA -0.362 4.305 4.660 0.012 0.000 0.308 197 W C 1.900 178.144 176.519 -0.458 0.000 1.226 197 W CA 2.514 59.556 57.345 -0.505 0.000 1.253 197 W CB -0.824 28.346 29.460 -0.484 0.000 1.146 197 W HN 0.230 nan 8.180 nan 0.000 0.507 198 Y N 0.008 120.390 120.300 0.137 0.000 2.333 198 Y HA -0.161 4.395 4.550 0.011 0.000 0.290 198 Y C 2.492 178.279 175.900 -0.188 0.000 1.144 198 Y CA 1.680 59.811 58.100 0.051 0.000 1.228 198 Y CB -1.210 37.334 38.460 0.140 0.000 0.985 198 Y HN 0.076 nan 8.280 nan 0.000 0.542 199 A N -0.097 122.653 122.820 -0.115 0.000 1.861 199 A HA -0.108 4.219 4.320 0.011 0.000 0.212 199 A C 2.092 179.512 177.584 -0.275 0.000 1.199 199 A CA 1.496 53.455 52.037 -0.131 0.000 0.613 199 A CB -0.496 18.470 19.000 -0.057 0.000 0.846 199 A HN 0.245 nan 8.150 nan 0.000 0.446 200 K N -0.188 119.888 120.400 -0.541 0.000 2.032 200 K HA -0.144 4.183 4.320 0.011 0.000 0.209 200 K C 2.049 178.334 176.600 -0.525 0.000 1.048 200 K CA 1.791 57.752 56.287 -0.543 0.000 0.927 200 K CB -0.168 31.860 32.500 -0.786 0.000 0.712 200 K HN 0.399 nan 8.250 nan 0.000 0.441 201 Q N 0.122 119.435 119.800 -0.813 0.000 2.436 201 Q HA 0.007 4.354 4.340 0.011 0.000 0.209 201 Q C 0.585 176.269 176.000 -0.526 0.000 0.965 201 Q CA 0.728 56.017 55.803 -0.857 0.000 0.910 201 Q CB 0.087 27.800 28.738 -1.707 0.000 0.980 201 Q HN 0.364 nan 8.270 nan 0.000 0.491 202 N N 1.134 119.603 118.700 -0.385 0.000 2.203 202 N HA 0.028 4.775 4.740 0.011 0.000 0.207 202 N C -0.525 174.893 175.510 -0.155 0.000 1.130 202 N CA -0.063 52.863 53.050 -0.206 0.000 0.861 202 N CB 0.438 38.856 38.487 -0.115 0.000 1.005 202 N HN 0.195 nan 8.380 nan 0.000 0.507 203 N N 0.910 119.501 118.700 -0.183 0.000 2.727 203 N HA -0.196 4.550 4.740 0.011 0.000 0.249 203 N C -0.744 174.701 175.510 -0.108 0.000 1.048 203 N CA 0.644 53.611 53.050 -0.139 0.000 0.714 203 N CB -1.521 36.895 38.487 -0.119 0.000 0.959 203 N HN 0.373 nan 8.380 nan 0.000 0.544 204 L N 0.246 121.415 121.223 -0.091 0.000 2.307 204 L HA 0.601 4.947 4.340 0.011 0.000 0.282 204 L C 1.081 177.914 176.870 -0.061 0.000 1.051 204 L CA -0.717 54.089 54.840 -0.057 0.000 0.804 204 L CB 1.396 43.445 42.059 -0.018 0.000 1.197 204 L HN 0.166 nan 8.230 nan 0.000 0.431 205 A N 3.089 125.841 122.820 -0.113 0.000 2.445 205 A HA 0.466 4.793 4.320 0.011 0.000 0.242 205 A C -0.854 176.660 177.584 -0.116 0.000 1.075 205 A CA 0.091 51.994 52.037 -0.224 0.000 0.777 205 A CB 0.092 18.966 19.000 -0.210 0.000 1.013 205 A HN 0.628 nan 8.150 nan 0.000 0.493 206 Y N -0.826 119.468 120.300 -0.009 0.000 2.638 206 Y HA 0.781 5.338 4.550 0.011 0.000 0.339 206 Y C 0.229 176.174 175.900 0.075 0.000 1.084 206 Y CA -0.723 57.407 58.100 0.049 0.000 1.068 206 Y CB 0.585 39.093 38.460 0.081 0.000 1.294 206 Y HN 0.752 nan 8.280 nan 0.000 0.480 207 T N -1.327 113.466 114.554 0.397 0.000 2.936 207 T HA 0.570 4.926 4.350 0.011 0.000 0.282 207 T C -0.609 174.366 174.700 0.457 0.000 1.003 207 T CA -1.038 61.254 62.100 0.320 0.000 1.005 207 T CB 1.518 70.551 68.868 0.275 0.000 1.097 207 T HN 0.694 nan 8.240 nan 0.000 0.532 208 K N 0.415 121.024 120.400 0.348 0.000 2.109 208 K HA 0.684 5.010 4.320 0.011 0.000 0.243 208 K C -0.655 176.146 176.600 0.335 0.000 1.006 208 K CA -0.813 55.711 56.287 0.396 0.000 0.917 208 K CB 0.852 33.501 32.500 0.249 0.000 1.081 208 K HN 0.482 nan 8.250 nan 0.000 0.468 209 L N 1.512 122.880 121.223 0.241 0.000 2.393 209 L HA 0.423 4.770 4.340 0.011 0.000 0.260 209 L C -0.738 176.100 176.870 -0.053 0.000 1.002 209 L CA -1.234 53.588 54.840 -0.030 0.000 0.818 209 L CB 1.788 43.572 42.059 -0.457 0.000 1.369 209 L HN 0.423 nan 8.230 nan 0.000 0.412 210 I N 1.417 121.961 120.570 -0.042 0.000 2.416 210 I HA 0.106 4.283 4.170 0.011 0.000 0.288 210 I C 0.848 176.923 176.117 -0.070 0.000 1.051 210 I CA 0.263 61.551 61.300 -0.021 0.000 1.375 210 I CB 1.337 39.343 38.000 0.010 0.000 1.407 210 I HN 0.690 nan 8.210 nan 0.000 0.516 211 S N 5.313 120.981 115.700 -0.053 0.000 2.617 211 S HA 0.321 4.798 4.470 0.011 0.000 0.259 211 S C 1.354 175.936 174.600 -0.030 0.000 1.301 211 S CA -0.027 58.135 58.200 -0.063 0.000 0.984 211 S CB 1.042 64.230 63.200 -0.020 0.000 0.954 211 S HN 0.700 nan 8.310 nan 0.000 0.572 212 A N 0.538 123.344 122.820 -0.022 0.000 1.978 212 A HA -0.093 4.234 4.320 0.011 0.000 0.220 212 A C 1.601 179.178 177.584 -0.011 0.000 1.170 212 A CA 1.774 53.804 52.037 -0.010 0.000 0.636 212 A CB -1.074 17.920 19.000 -0.009 0.000 0.810 212 A HN 0.843 nan 8.150 nan 0.000 0.448 213 D N -1.369 119.027 120.400 -0.007 0.000 2.371 213 D HA 0.227 4.873 4.640 0.011 0.000 0.221 213 D C 1.329 177.629 176.300 -0.001 0.000 0.986 213 D CA 1.255 55.254 54.000 -0.003 0.000 0.899 213 D CB -0.059 40.743 40.800 0.003 0.000 0.902 213 D HN 0.647 nan 8.370 nan 0.000 0.530 214 G N 0.879 109.678 108.800 -0.002 0.000 2.131 214 G HA2 -0.263 3.704 3.960 0.011 0.000 0.201 214 G HA3 -0.263 3.704 3.960 0.011 0.000 0.201 214 G C 0.223 175.129 174.900 0.009 0.000 1.000 214 G CA 0.095 45.196 45.100 0.002 0.000 0.680 214 G HN 0.419 nan 8.290 nan 0.000 0.514 215 K N 0.910 121.317 120.400 0.012 0.000 2.316 215 K HA 0.684 5.011 4.320 0.011 0.000 0.251 215 K C -2.529 174.091 176.600 0.032 0.000 0.934 215 K CA -2.348 53.952 56.287 0.022 0.000 0.802 215 K CB 2.620 35.134 32.500 0.024 0.000 1.171 215 K HN -0.025 nan 8.250 nan 0.000 0.426 216 P HA -0.009 nan 4.420 nan 0.000 0.271 216 P C -0.770 176.586 177.300 0.094 0.000 1.220 216 P CA -0.294 62.848 63.100 0.070 0.000 0.768 216 P CB 0.871 32.614 31.700 0.071 0.000 0.848 217 V N 0.228 120.229 119.914 0.146 0.000 2.876 217 V HA 0.627 4.754 4.120 0.011 0.000 0.312 217 V C -0.208 176.095 176.094 0.348 0.000 1.085 217 V CA -0.886 61.538 62.300 0.208 0.000 0.945 217 V CB 1.938 33.896 31.823 0.225 0.000 1.017 217 V HN 0.404 nan 8.190 nan 0.000 0.428 218 S N 3.952 119.788 115.700 0.227 0.000 2.578 218 S HA 0.629 5.106 4.470 0.011 0.000 0.283 218 S C -2.626 171.888 174.600 -0.143 0.000 1.195 218 S CA -0.972 57.305 58.200 0.129 0.000 1.050 218 S CB 1.447 64.670 63.200 0.037 0.000 1.012 218 S HN 0.887 nan 8.310 nan 0.000 0.511 219 P HA 0.245 nan 4.420 nan 0.000 0.287 219 P C -0.689 175.829 177.300 -1.304 0.000 1.294 219 P CA -0.196 62.104 63.100 -1.332 0.000 0.776 219 P CB 0.561 31.259 31.700 -1.670 0.000 0.889 220 T N -1.115 112.535 114.554 -1.507 0.000 2.868 220 T HA 0.190 4.546 4.350 0.011 0.000 0.306 220 T C 0.910 174.581 174.700 -1.716 0.000 1.224 220 T CA -0.665 60.654 62.100 -1.301 0.000 1.012 220 T CB 1.782 70.276 68.868 -0.624 0.000 1.221 220 T HN 0.276 nan 8.240 nan 0.000 0.499 221 E N 0.790 120.356 120.200 -1.057 0.000 2.097 221 E HA -0.232 4.125 4.350 0.011 0.000 0.196 221 E C 1.304 177.658 176.600 -0.410 0.000 1.000 221 E CA 2.028 58.049 56.400 -0.631 0.000 0.804 221 E CB -0.094 29.465 29.700 -0.234 0.000 0.740 221 E HN 0.779 nan 8.360 nan 0.000 0.454 222 E N 0.401 120.396 120.200 -0.341 0.000 2.106 222 E HA -0.102 4.255 4.350 0.011 0.000 0.192 222 E C 1.830 178.343 176.600 -0.145 0.000 0.984 222 E CA 1.112 57.409 56.400 -0.173 0.000 0.806 222 E CB -0.124 29.497 29.700 -0.131 0.000 0.750 222 E HN 0.251 nan 8.360 nan 0.000 0.458 223 N N -0.271 118.266 118.700 -0.273 0.000 2.331 223 N HA -0.067 4.679 4.740 0.011 0.000 0.180 223 N C 1.106 176.696 175.510 0.132 0.000 1.019 223 N CA 0.657 53.653 53.050 -0.091 0.000 0.881 223 N CB -0.079 38.346 38.487 -0.102 0.000 0.972 223 N HN 0.123 nan 8.380 nan 0.000 0.435 224 F N 1.224 121.171 119.950 -0.006 0.000 2.163 224 F HA 0.143 4.676 4.527 0.011 0.000 0.297 224 F C 2.381 178.242 175.800 0.102 0.000 1.094 224 F CA 0.060 58.097 58.000 0.063 0.000 1.290 224 F CB -1.272 37.714 39.000 -0.022 0.000 1.017 224 F HN -0.024 nan 8.300 nan 0.000 0.483 225 A N 0.581 123.540 122.820 0.231 0.000 1.902 225 A HA -0.203 4.124 4.320 0.011 0.000 0.217 225 A C 2.181 179.863 177.584 0.163 0.000 1.181 225 A CA 1.861 54.006 52.037 0.181 0.000 0.623 225 A CB -0.880 18.183 19.000 0.105 0.000 0.818 225 A HN 0.314 nan 8.150 nan 0.000 0.443 226 N N 0.561 119.336 118.700 0.126 0.000 2.104 226 N HA -0.139 4.608 4.740 0.011 0.000 0.190 226 N C 1.785 177.370 175.510 0.126 0.000 1.024 226 N CA 1.589 54.703 53.050 0.107 0.000 0.853 226 N CB -0.603 37.933 38.487 0.082 0.000 1.008 226 N HN 0.480 nan 8.380 nan 0.000 0.424 227 A N 0.277 123.198 122.820 0.169 0.000 2.070 227 A HA 0.092 4.419 4.320 0.011 0.000 0.220 227 A C 2.010 179.667 177.584 0.121 0.000 1.159 227 A CA 1.658 53.784 52.037 0.148 0.000 0.656 227 A CB -0.349 18.770 19.000 0.199 0.000 0.800 227 A HN 0.315 nan 8.150 nan 0.000 0.453 228 A N -1.021 121.896 122.820 0.163 0.000 2.308 228 A HA 0.241 4.567 4.320 0.011 0.000 0.217 228 A C 1.712 179.387 177.584 0.151 0.000 1.216 228 A CA 0.521 52.657 52.037 0.165 0.000 0.864 228 A CB -0.152 19.052 19.000 0.340 0.000 0.902 228 A HN 0.462 nan 8.150 nan 0.000 0.499 229 K N -0.183 120.293 120.400 0.127 0.000 2.152 229 K HA -0.123 4.204 4.320 0.011 0.000 0.206 229 K C 1.625 178.263 176.600 0.064 0.000 1.048 229 K CA 1.265 57.619 56.287 0.111 0.000 0.933 229 K CB -0.158 32.394 32.500 0.086 0.000 0.721 229 K HN 0.442 nan 8.250 nan 0.000 0.447 230 G N 0.248 109.059 108.800 0.019 0.000 3.088 230 G HA2 0.177 4.143 3.960 0.011 0.000 0.212 230 G HA3 0.177 4.143 3.960 0.011 0.000 0.212 230 G C 0.009 174.856 174.900 -0.089 0.000 1.173 230 G CA -0.098 44.991 45.100 -0.019 0.000 0.779 230 G HN 0.243 nan 8.290 nan 0.000 0.540 231 A N 0.639 123.360 122.820 -0.166 0.000 2.409 231 A HA 0.411 4.738 4.320 0.011 0.000 0.267 231 A C -0.231 177.111 177.584 -0.403 0.000 1.127 231 A CA -0.313 51.463 52.037 -0.435 0.000 0.795 231 A CB 0.441 18.888 19.000 -0.921 0.000 1.061 231 A HN 0.077 nan 8.150 nan 0.000 0.502 232 D N 2.957 123.183 120.400 -0.290 0.000 2.563 232 D HA 0.166 4.813 4.640 0.011 0.000 0.222 232 D C 0.618 176.869 176.300 -0.081 0.000 1.145 232 D CA -0.450 53.477 54.000 -0.121 0.000 1.001 232 D CB -0.289 40.471 40.800 -0.067 0.000 1.049 232 D HN 0.626 nan 8.370 nan 0.000 0.515 233 W N 1.312 122.644 121.300 0.053 0.000 2.331 233 W HA -0.217 4.448 4.660 0.009 0.000 0.291 233 W C 2.632 179.160 176.519 0.016 0.000 1.214 233 W CA 0.648 58.042 57.345 0.082 0.000 1.228 233 W CB -0.387 29.143 29.460 0.117 0.000 1.135 233 W HN 0.274 nan 8.180 nan 0.000 0.537 234 S N 0.411 116.230 115.700 0.198 0.000 2.387 234 S HA -0.232 4.245 4.470 0.011 0.000 0.230 234 S C 1.788 176.389 174.600 0.001 0.000 1.035 234 S CA 1.761 60.008 58.200 0.078 0.000 1.014 234 S CB -0.172 63.062 63.200 0.058 0.000 0.836 234 S HN 0.300 nan 8.310 nan 0.000 0.466 235 K N -0.052 120.345 120.400 -0.005 0.000 2.076 235 K HA 0.034 4.360 4.320 0.011 0.000 0.204 235 K C 0.564 177.118 176.600 -0.076 0.000 1.051 235 K CA 1.299 57.561 56.287 -0.041 0.000 0.949 235 K CB 0.047 32.523 32.500 -0.039 0.000 0.726 235 K HN 0.573 nan 8.250 nan 0.000 0.443 236 T N -3.290 111.229 114.554 -0.058 0.000 2.893 236 T HA 0.259 4.616 4.350 0.011 0.000 0.337 236 T C -0.072 174.692 174.700 0.108 0.000 1.587 236 T CA -0.818 61.230 62.100 -0.086 0.000 1.066 236 T CB 0.387 69.234 68.868 -0.035 0.000 1.414 236 T HN -0.169 nan 8.240 nan 0.000 0.488 237 F N 0.999 121.084 119.950 0.225 0.000 2.456 237 F HA 0.400 4.934 4.527 0.012 0.000 0.298 237 F C 2.227 178.322 175.800 0.492 0.000 1.104 237 F CA 0.003 58.268 58.000 0.442 0.000 1.435 237 F CB -0.632 38.594 39.000 0.377 0.000 1.078 237 F HN 0.851 nan 8.300 nan 0.000 0.546 238 A N 1.310 124.348 122.820 0.363 0.000 3.048 238 A HA 0.136 4.462 4.320 0.011 0.000 0.264 238 A C 0.388 178.068 177.584 0.161 0.000 1.796 238 A CA -0.207 51.944 52.037 0.191 0.000 1.445 238 A CB -0.960 18.004 19.000 -0.060 0.000 1.074 238 A HN 0.044 nan 8.150 nan 0.000 0.621 239 Q N 0.983 120.899 119.800 0.193 0.000 2.267 239 Q HA 0.145 4.492 4.340 0.011 0.000 0.255 239 Q C -0.787 175.232 176.000 0.032 0.000 0.923 239 Q CA -0.210 55.562 55.803 -0.052 0.000 0.925 239 Q CB 1.628 30.081 28.738 -0.475 0.000 1.195 239 Q HN 0.636 nan 8.270 nan 0.000 0.417 240 D N 2.950 123.344 120.400 -0.010 0.000 2.339 240 D HA 0.137 4.783 4.640 0.011 0.000 0.241 240 D C -0.028 176.267 176.300 -0.009 0.000 1.183 240 D CA -0.116 53.896 54.000 0.020 0.000 0.859 240 D CB 0.456 41.256 40.800 0.000 0.000 1.067 240 D HN 0.442 nan 8.370 nan 0.000 0.484 241 L N 3.153 124.394 121.223 0.029 0.000 2.910 241 L HA 0.166 4.513 4.340 0.011 0.000 0.252 241 L C 0.844 177.735 176.870 0.035 0.000 1.195 241 L CA -0.263 54.597 54.840 0.034 0.000 1.003 241 L CB 0.083 42.191 42.059 0.082 0.000 1.328 241 L HN 0.392 nan 8.230 nan 0.000 0.540 242 T N -3.587 110.979 114.554 0.020 0.000 2.882 242 T HA 0.249 4.605 4.350 0.011 0.000 0.287 242 T C 0.696 175.421 174.700 0.041 0.000 0.992 242 T CA -0.468 61.648 62.100 0.025 0.000 1.076 242 T CB 1.345 70.245 68.868 0.053 0.000 0.961 242 T HN 0.168 nan 8.240 nan 0.000 0.490 243 N N 1.711 120.450 118.700 0.064 0.000 2.705 243 N HA -0.162 4.584 4.740 0.011 0.000 0.255 243 N C -0.624 174.891 175.510 0.010 0.000 1.008 243 N CA 0.517 53.609 53.050 0.070 0.000 0.742 243 N CB -0.705 37.843 38.487 0.102 0.000 0.906 243 N HN 0.666 nan 8.380 nan 0.000 0.541 244 Q N 0.473 120.273 119.800 -0.001 0.000 2.259 244 Q HA 0.275 4.622 4.340 0.011 0.000 0.246 244 Q C 0.506 176.507 176.000 0.001 0.000 0.920 244 Q CA -0.286 55.517 55.803 -0.001 0.000 0.895 244 Q CB 0.907 29.649 28.738 0.008 0.000 1.220 244 Q HN 0.154 nan 8.270 nan 0.000 0.439 245 K N 0.459 120.858 120.400 -0.002 0.000 2.219 245 K HA 0.578 4.904 4.320 0.011 0.000 0.258 245 K C 0.439 177.046 176.600 0.012 0.000 1.008 245 K CA 0.186 56.473 56.287 0.001 0.000 0.928 245 K CB 0.306 32.804 32.500 -0.004 0.000 0.983 245 K HN 0.858 nan 8.250 nan 0.000 0.484 246 G N 0.961 109.769 108.800 0.014 0.000 2.428 246 G HA2 -0.107 3.859 3.960 0.011 0.000 0.681 246 G HA3 -0.107 3.859 3.960 0.011 0.000 0.681 246 G C -1.260 173.656 174.900 0.027 0.000 1.340 246 G CA -0.930 44.183 45.100 0.022 0.000 0.915 246 G HN 0.425 nan 8.290 nan 0.000 0.645 247 E N 0.930 121.146 120.200 0.027 0.000 2.415 247 E HA 0.399 4.756 4.350 0.011 0.000 0.263 247 E C 0.679 177.303 176.600 0.039 0.000 0.995 247 E CA 1.028 57.446 56.400 0.029 0.000 0.915 247 E CB 0.268 29.982 29.700 0.023 0.000 0.951 247 E HN 0.546 nan 8.360 nan 0.000 0.449 248 D N 1.787 122.214 120.400 0.045 0.000 2.751 248 D HA -0.233 4.414 4.640 0.011 0.000 0.233 248 D C -0.991 175.366 176.300 0.095 0.000 1.149 248 D CA 1.156 55.194 54.000 0.064 0.000 0.682 248 D CB -1.312 39.512 40.800 0.040 0.000 1.068 248 D HN 0.431 nan 8.370 nan 0.000 0.429 249 A N 0.605 123.479 122.820 0.090 0.000 2.343 249 A HA 0.244 4.570 4.320 0.011 0.000 0.305 249 A C 0.388 178.062 177.584 0.151 0.000 1.308 249 A CA -0.545 51.561 52.037 0.116 0.000 0.949 249 A CB 0.251 19.290 19.000 0.066 0.000 1.148 249 A HN 0.380 nan 8.150 nan 0.000 0.545 250 W N 6.689 128.028 121.300 0.066 0.000 2.347 250 W HA 0.090 4.757 4.660 0.010 0.000 0.333 250 W C -1.849 174.682 176.519 0.020 0.000 1.383 250 W CA -1.443 55.949 57.345 0.078 0.000 1.283 250 W CB 1.022 30.631 29.460 0.249 0.000 1.253 250 W HN 0.611 nan 8.180 nan 0.000 0.563 251 P HA -0.093 nan 4.420 nan 0.000 0.229 251 P C 0.428 177.280 177.300 -0.747 0.000 1.160 251 P CA 1.342 64.039 63.100 -0.672 0.000 0.777 251 P CB 0.346 31.658 31.700 -0.647 0.000 0.814 252 I N -0.006 120.019 120.570 -0.909 0.000 2.779 252 I HA 0.229 4.406 4.170 0.011 0.000 0.294 252 I C -0.098 176.088 176.117 0.114 0.000 1.241 252 I CA -0.270 60.804 61.300 -0.376 0.000 1.069 252 I CB 0.572 38.373 38.000 -0.331 0.000 1.772 252 I HN -0.277 nan 8.210 nan 0.000 0.582 253 T N 1.356 115.983 114.554 0.122 0.000 2.952 253 T HA 0.624 4.981 4.350 0.011 0.000 0.286 253 T C -0.207 174.586 174.700 0.155 0.000 1.024 253 T CA -0.610 61.605 62.100 0.191 0.000 1.029 253 T CB 2.214 71.231 68.868 0.248 0.000 1.094 253 T HN 0.396 nan 8.240 nan 0.000 0.515 254 S N -0.071 115.743 115.700 0.191 0.000 2.565 254 S HA 0.512 4.989 4.470 0.011 0.000 0.274 254 S C -0.553 174.122 174.600 0.125 0.000 1.144 254 S CA -0.678 57.601 58.200 0.131 0.000 0.849 254 S CB 1.746 64.954 63.200 0.013 0.000 1.103 254 S HN 0.768 nan 8.310 nan 0.000 0.455 255 T N 1.127 115.708 114.554 0.044 0.000 2.867 255 T HA 0.781 5.137 4.350 0.011 0.000 0.286 255 T C -0.257 174.217 174.700 -0.377 0.000 1.022 255 T CA 0.154 62.211 62.100 -0.073 0.000 0.933 255 T CB 1.391 70.253 68.868 -0.010 0.000 1.280 255 T HN 0.814 nan 8.240 nan 0.000 0.566 256 T N 0.225 114.423 114.554 -0.593 0.000 2.889 256 T HA 0.651 5.008 4.350 0.011 0.000 0.315 256 T C -1.986 172.268 174.700 -0.743 0.000 1.291 256 T CA -0.620 61.148 62.100 -0.554 0.000 1.028 256 T CB 0.548 69.260 68.868 -0.260 0.000 1.235 256 T HN 0.392 nan 8.240 nan 0.000 0.491 257 F N 2.491 122.393 119.950 -0.081 0.000 2.561 257 F HA 0.734 5.268 4.527 0.011 0.000 0.321 257 F C 0.005 175.644 175.800 -0.268 0.000 1.065 257 F CA -1.231 56.650 58.000 -0.198 0.000 0.934 257 F CB 1.371 40.268 39.000 -0.173 0.000 1.215 257 F HN 0.280 nan 8.300 nan 0.000 0.471 258 I N 3.494 123.780 120.570 -0.473 0.000 2.441 258 I HA 0.357 4.534 4.170 0.011 0.000 0.295 258 I C -0.894 174.986 176.117 -0.395 0.000 0.994 258 I CA -0.768 60.169 61.300 -0.605 0.000 1.144 258 I CB 1.529 38.629 38.000 -1.501 0.000 1.314 258 I HN 0.267 nan 8.210 nan 0.000 0.445 259 L N 7.258 128.447 121.223 -0.057 0.000 2.333 259 L HA 0.619 4.966 4.340 0.011 0.000 0.280 259 L C -0.095 176.875 176.870 0.166 0.000 1.004 259 L CA -0.580 54.285 54.840 0.041 0.000 0.820 259 L CB 1.333 43.407 42.059 0.026 0.000 1.247 259 L HN 0.471 nan 8.230 nan 0.000 0.416 260 I N -1.448 119.258 120.570 0.227 0.000 2.994 260 I HA 0.512 4.689 4.170 0.011 0.000 0.306 260 I C -0.382 175.842 176.117 0.178 0.000 1.195 260 I CA -0.903 60.559 61.300 0.270 0.000 1.001 260 I CB 2.246 40.471 38.000 0.376 0.000 1.244 260 I HN 0.384 nan 8.210 nan 0.000 0.437 261 H N 2.949 122.137 119.070 0.197 0.000 2.764 261 H HA 0.227 4.789 4.556 0.009 0.000 0.341 261 H C 0.092 175.510 175.328 0.151 0.000 1.072 261 H CA 0.082 56.225 56.048 0.157 0.000 1.444 261 H CB 1.982 31.812 29.762 0.113 0.000 1.458 261 H HN 0.618 nan 8.280 nan 0.000 0.572 262 K N 0.912 121.455 120.400 0.238 0.000 2.103 262 K HA -0.087 4.239 4.320 0.011 0.000 0.204 262 K C 0.344 177.021 176.600 0.128 0.000 1.052 262 K CA 0.788 57.174 56.287 0.166 0.000 0.945 262 K CB 0.281 32.872 32.500 0.153 0.000 0.722 262 K HN 0.436 nan 8.250 nan 0.000 0.443 263 D N 1.672 122.160 120.400 0.147 0.000 2.443 263 D HA 0.025 4.672 4.640 0.011 0.000 0.221 263 D C -0.770 175.585 176.300 0.092 0.000 1.097 263 D CA -0.146 53.913 54.000 0.098 0.000 0.865 263 D CB 0.612 41.463 40.800 0.084 0.000 1.034 263 D HN -0.109 nan 8.370 nan 0.000 0.511 264 Q N 3.600 123.443 119.800 0.072 0.000 2.361 264 Q HA 0.102 4.448 4.340 0.011 0.000 0.250 264 Q C 0.949 176.964 176.000 0.025 0.000 1.023 264 Q CA -0.115 55.723 55.803 0.058 0.000 0.915 264 Q CB 1.612 30.385 28.738 0.057 0.000 1.238 264 Q HN 0.440 nan 8.270 nan 0.000 0.451 265 K N 1.514 121.914 120.400 0.000 0.000 2.217 265 K HA -0.039 4.288 4.320 0.011 0.000 0.202 265 K C 0.058 176.656 176.600 -0.002 0.000 1.051 265 K CA 0.871 57.152 56.287 -0.010 0.000 0.952 265 K CB 0.385 32.863 32.500 -0.036 0.000 0.736 265 K HN 0.272 nan 8.250 nan 0.000 0.453 266 K N 1.391 121.795 120.400 0.006 0.000 2.533 266 K HA 0.142 4.468 4.320 0.011 0.000 0.207 266 K C -2.014 174.599 176.600 0.022 0.000 1.052 266 K CA -1.369 54.925 56.287 0.012 0.000 1.030 266 K CB 1.369 33.877 32.500 0.015 0.000 1.522 266 K HN -0.133 nan 8.250 nan 0.000 0.543 267 P HA -0.226 nan 4.420 nan 0.000 0.217 267 P C 0.522 177.831 177.300 0.015 0.000 1.148 267 P CA 1.359 64.469 63.100 0.017 0.000 0.828 267 P CB 0.463 32.170 31.700 0.011 0.000 0.783 268 E N -0.404 119.804 120.200 0.013 0.000 2.072 268 E HA -0.170 4.187 4.350 0.011 0.000 0.191 268 E C 2.360 178.974 176.600 0.023 0.000 0.985 268 E CA 0.818 57.225 56.400 0.012 0.000 0.801 268 E CB -0.198 29.507 29.700 0.007 0.000 0.750 268 E HN 0.278 nan 8.360 nan 0.000 0.452 269 Q N -0.213 119.607 119.800 0.034 0.000 2.050 269 Q HA -0.112 4.235 4.340 0.011 0.000 0.202 269 Q C 2.354 178.399 176.000 0.074 0.000 0.980 269 Q CA 1.565 57.403 55.803 0.058 0.000 0.840 269 Q CB -0.743 28.036 28.738 0.067 0.000 0.898 269 Q HN 0.365 nan 8.270 nan 0.000 0.424 270 G N 0.327 109.164 108.800 0.062 0.000 2.418 270 G HA2 -0.246 3.721 3.960 0.011 0.000 0.217 270 G HA3 -0.246 3.721 3.960 0.011 0.000 0.217 270 G C 1.490 176.386 174.900 -0.007 0.000 1.158 270 G CA 1.452 46.581 45.100 0.050 0.000 0.771 270 G HN 0.340 nan 8.290 nan 0.000 0.545 271 T N 0.998 115.549 114.554 -0.006 0.000 2.720 271 T HA -0.078 4.279 4.350 0.011 0.000 0.268 271 T C 2.235 176.930 174.700 -0.008 0.000 1.037 271 T CA 1.435 63.524 62.100 -0.018 0.000 1.144 271 T CB -0.109 68.757 68.868 -0.003 0.000 0.864 271 T HN 0.231 nan 8.240 nan 0.000 0.444 272 E N 0.647 120.861 120.200 0.023 0.000 2.152 272 E HA -0.017 4.340 4.350 0.011 0.000 0.192 272 E C 2.489 179.126 176.600 0.061 0.000 0.983 272 E CA 0.498 56.929 56.400 0.052 0.000 0.818 272 E CB -0.470 29.263 29.700 0.055 0.000 0.758 272 E HN 0.327 nan 8.360 nan 0.000 0.467 273 V N 1.753 121.708 119.914 0.069 0.000 2.343 273 V HA -0.224 3.902 4.120 0.011 0.000 0.247 273 V C 2.475 178.591 176.094 0.036 0.000 1.051 273 V CA 1.271 63.645 62.300 0.123 0.000 1.036 273 V CB -0.503 31.454 31.823 0.223 0.000 0.654 273 V HN 0.213 nan 8.190 nan 0.000 0.451 274 L N -0.620 120.486 121.223 -0.195 0.000 2.093 274 L HA -0.179 4.167 4.340 0.011 0.000 0.208 274 L C 2.537 179.213 176.870 -0.323 0.000 1.085 274 L CA 1.629 56.093 54.840 -0.626 0.000 0.755 274 L CB -0.647 40.886 42.059 -0.877 0.000 0.904 274 L HN 0.283 nan 8.230 nan 0.000 0.435 275 K N -0.420 119.935 120.400 -0.074 0.000 2.097 275 K HA -0.184 4.142 4.320 0.011 0.000 0.205 275 K C 1.991 178.597 176.600 0.010 0.000 1.050 275 K CA 1.312 57.637 56.287 0.063 0.000 0.938 275 K CB -0.245 32.333 32.500 0.129 0.000 0.718 275 K HN 0.068 nan 8.250 nan 0.000 0.442 276 F N 0.703 120.450 119.950 -0.339 0.000 2.075 276 F HA -0.151 4.383 4.527 0.010 0.000 0.297 276 F C 1.556 176.929 175.800 -0.712 0.000 1.113 276 F CA 1.371 58.833 58.000 -0.897 0.000 1.218 276 F CB -0.404 38.008 39.000 -0.980 0.000 0.984 276 F HN -0.112 nan 8.300 nan 0.000 0.472 277 F N 0.589 120.192 119.950 -0.578 0.000 2.234 277 F HA -0.095 4.438 4.527 0.011 0.000 0.299 277 F C 2.362 177.782 175.800 -0.633 0.000 1.087 277 F CA 1.553 59.105 58.000 -0.747 0.000 1.340 277 F CB -0.928 37.870 39.000 -0.335 0.000 1.031 277 F HN 0.027 nan 8.300 nan 0.000 0.500 278 D N -0.851 119.554 120.400 0.009 0.000 2.117 278 D HA -0.244 4.402 4.640 0.011 0.000 0.198 278 D C 2.038 178.357 176.300 0.032 0.000 0.982 278 D CA 1.076 55.215 54.000 0.232 0.000 0.828 278 D CB -0.399 40.629 40.800 0.381 0.000 0.967 278 D HN 0.380 nan 8.370 nan 0.000 0.464 279 W N 1.321 122.466 121.300 -0.257 0.000 2.363 279 W HA -0.102 4.564 4.660 0.010 0.000 0.296 279 W C 2.095 178.324 176.519 -0.483 0.000 1.212 279 W CA 2.229 59.420 57.345 -0.258 0.000 1.260 279 W CB -0.321 29.035 29.460 -0.175 0.000 1.131 279 W HN -0.006 nan 8.180 nan 0.000 0.530 280 A N -0.393 121.970 122.820 -0.762 0.000 1.902 280 A HA -0.190 4.137 4.320 0.011 0.000 0.217 280 A C 1.763 178.739 177.584 -1.014 0.000 1.181 280 A CA 1.642 52.787 52.037 -1.488 0.000 0.623 280 A CB -1.400 16.242 19.000 -2.263 0.000 0.818 280 A HN 0.473 nan 8.150 nan 0.000 0.443 281 Y N 0.718 120.689 120.300 -0.549 0.000 2.163 281 Y HA -0.186 4.370 4.550 0.010 0.000 0.288 281 Y C 2.474 178.192 175.900 -0.304 0.000 1.136 281 Y CA 1.599 59.499 58.100 -0.332 0.000 1.147 281 Y CB -0.422 37.908 38.460 -0.216 0.000 0.987 281 Y HN 0.574 nan 8.280 nan 0.000 0.509 282 K N -1.852 118.465 120.400 -0.138 0.000 2.243 282 K HA 0.011 4.338 4.320 0.011 0.000 0.201 282 K C 1.306 177.739 176.600 -0.280 0.000 1.051 282 K CA 1.759 57.952 56.287 -0.156 0.000 0.970 282 K CB -0.192 32.264 32.500 -0.074 0.000 0.755 282 K HN 0.054 nan 8.250 nan 0.000 0.465 283 T N -0.587 113.636 114.554 -0.552 0.000 2.987 283 T HA 0.141 4.498 4.350 0.011 0.000 0.248 283 T C 1.303 175.614 174.700 -0.649 0.000 0.997 283 T CA 0.294 61.996 62.100 -0.663 0.000 1.013 283 T CB 0.754 68.952 68.868 -1.117 0.000 1.077 283 T HN 0.441 nan 8.240 nan 0.000 0.483 284 G N 0.742 109.051 108.800 -0.818 0.000 3.262 284 G HA2 0.395 4.361 3.960 0.011 0.000 0.228 284 G HA3 0.395 4.361 3.960 0.011 0.000 0.228 284 G C 1.420 176.370 174.900 0.083 0.000 1.197 284 G CA 0.629 45.463 45.100 -0.443 0.000 0.819 284 G HN 0.464 nan 8.290 nan 0.000 0.531 285 A N 1.268 124.087 122.820 -0.002 0.000 1.902 285 A HA -0.049 4.277 4.320 0.011 0.000 0.217 285 A C 2.173 179.828 177.584 0.120 0.000 1.181 285 A CA 1.922 54.019 52.037 0.100 0.000 0.623 285 A CB -0.307 18.714 19.000 0.035 0.000 0.818 285 A HN 0.400 nan 8.150 nan 0.000 0.443 286 K N -0.389 120.055 120.400 0.073 0.000 2.063 286 K HA -0.240 4.086 4.320 0.011 0.000 0.208 286 K C 2.118 178.789 176.600 0.118 0.000 1.048 286 K CA 1.853 58.186 56.287 0.078 0.000 0.928 286 K CB -0.251 32.279 32.500 0.049 0.000 0.713 286 K HN 0.624 nan 8.250 nan 0.000 0.442 287 Q N -0.073 119.829 119.800 0.170 0.000 2.079 287 Q HA -0.105 4.241 4.340 0.011 0.000 0.200 287 Q C 2.184 178.265 176.000 0.136 0.000 0.974 287 Q CA 1.558 57.475 55.803 0.190 0.000 0.840 287 Q CB -0.158 28.768 28.738 0.312 0.000 0.898 287 Q HN 0.472 nan 8.270 nan 0.000 0.430 288 A N 1.442 124.367 122.820 0.174 0.000 1.877 288 A HA -0.246 4.081 4.320 0.011 0.000 0.216 288 A C 1.649 179.348 177.584 0.191 0.000 1.186 288 A CA 1.880 53.968 52.037 0.083 0.000 0.620 288 A CB -0.817 18.282 19.000 0.165 0.000 0.822 288 A HN 0.441 nan 8.150 nan 0.000 0.443 289 N N -0.629 118.167 118.700 0.161 0.000 2.166 289 N HA -0.160 4.587 4.740 0.011 0.000 0.186 289 N C 1.404 176.979 175.510 0.109 0.000 1.019 289 N CA 1.201 54.327 53.050 0.126 0.000 0.856 289 N CB -0.227 38.311 38.487 0.085 0.000 0.993 289 N HN 0.597 nan 8.380 nan 0.000 0.426 290 D N 0.743 121.210 120.400 0.112 0.000 2.218 290 D HA -0.041 4.605 4.640 0.011 0.000 0.204 290 D C 1.181 177.560 176.300 0.132 0.000 0.976 290 D CA 0.700 54.760 54.000 0.101 0.000 0.853 290 D CB 0.138 40.998 40.800 0.099 0.000 0.939 290 D HN 0.196 nan 8.370 nan 0.000 0.481 291 L N -0.185 121.152 121.223 0.190 0.000 2.653 291 L HA 0.150 4.497 4.340 0.011 0.000 0.231 291 L C -0.109 176.885 176.870 0.207 0.000 1.153 291 L CA 0.034 55.049 54.840 0.292 0.000 0.933 291 L CB 0.043 42.308 42.059 0.344 0.000 1.175 291 L HN 0.005 nan 8.230 nan 0.000 0.473 292 D N -0.982 119.501 120.400 0.138 0.000 2.907 292 D HA -0.223 4.424 4.640 0.011 0.000 0.226 292 D C -0.493 175.811 176.300 0.007 0.000 1.141 292 D CA 0.981 55.018 54.000 0.062 0.000 0.779 292 D CB -1.336 39.572 40.800 0.179 0.000 1.095 292 D HN 0.276 nan 8.370 nan 0.000 0.430 293 Y N 0.296 120.665 120.300 0.114 0.000 2.360 293 Y HA 0.556 5.112 4.550 0.011 0.000 0.337 293 Y C 0.861 176.830 175.900 0.115 0.000 1.039 293 Y CA -0.634 57.534 58.100 0.113 0.000 1.109 293 Y CB 1.473 39.929 38.460 -0.008 0.000 1.201 293 Y HN 0.044 nan 8.280 nan 0.000 0.458 294 A N 2.147 125.150 122.820 0.305 0.000 2.340 294 A HA 0.541 4.867 4.320 0.011 0.000 0.268 294 A C -0.002 177.695 177.584 0.189 0.000 1.100 294 A CA -0.502 51.658 52.037 0.206 0.000 0.803 294 A CB 0.259 19.381 19.000 0.204 0.000 1.043 294 A HN 0.693 nan 8.150 nan 0.000 0.488 295 S N 0.581 116.362 115.700 0.136 0.000 2.584 295 S HA 0.414 4.891 4.470 0.011 0.000 0.273 295 S C 0.031 174.654 174.600 0.038 0.000 1.311 295 S CA -0.468 57.798 58.200 0.110 0.000 1.034 295 S CB 0.432 63.685 63.200 0.087 0.000 0.939 295 S HN 0.519 nan 8.310 nan 0.000 0.513 296 L N 3.690 124.896 121.223 -0.029 0.000 2.426 296 L HA 0.327 4.674 4.340 0.011 0.000 0.271 296 L C -1.986 174.751 176.870 -0.222 0.000 1.169 296 L CA -1.577 53.132 54.840 -0.217 0.000 0.836 296 L CB -0.692 41.156 42.059 -0.352 0.000 1.112 296 L HN 0.410 nan 8.230 nan 0.000 0.465 297 P HA 0.019 nan 4.420 nan 0.000 0.268 297 P C 0.372 177.534 177.300 -0.229 0.000 1.208 297 P CA -0.204 62.787 63.100 -0.181 0.000 0.777 297 P CB 0.539 32.152 31.700 -0.144 0.000 0.875 298 D N 0.503 120.809 120.400 -0.156 0.000 2.158 298 D HA -0.156 4.491 4.640 0.011 0.000 0.197 298 D C 1.797 177.985 176.300 -0.186 0.000 0.995 298 D CA 1.970 55.870 54.000 -0.167 0.000 0.846 298 D CB -0.214 40.524 40.800 -0.103 0.000 0.941 298 D HN 0.415 nan 8.370 nan 0.000 0.456 299 S N -0.159 115.457 115.700 -0.139 0.000 2.374 299 S HA -0.161 4.316 4.470 0.011 0.000 0.227 299 S C 2.298 176.805 174.600 -0.154 0.000 1.037 299 S CA 1.463 59.599 58.200 -0.106 0.000 1.024 299 S CB -0.805 62.373 63.200 -0.037 0.000 0.861 299 S HN 0.120 nan 8.310 nan 0.000 0.456 300 V N 2.757 122.510 119.914 -0.268 0.000 2.358 300 V HA -0.129 3.997 4.120 0.011 0.000 0.246 300 V C 2.859 178.692 176.094 -0.435 0.000 1.047 300 V CA 1.469 63.564 62.300 -0.341 0.000 1.035 300 V CB -1.162 30.232 31.823 -0.716 0.000 0.658 300 V HN 0.646 nan 8.190 nan 0.000 0.452 301 V N -0.918 118.654 119.914 -0.570 0.000 2.407 301 V HA -0.181 3.946 4.120 0.011 0.000 0.248 301 V C 2.386 178.141 176.094 -0.565 0.000 1.055 301 V CA 1.989 63.785 62.300 -0.840 0.000 1.049 301 V CB -0.722 30.542 31.823 -0.931 0.000 0.662 301 V HN 0.500 nan 8.190 nan 0.000 0.455 302 E N 0.637 120.639 120.200 -0.329 0.000 2.110 302 E HA -0.212 4.144 4.350 0.011 0.000 0.193 302 E C 2.312 178.813 176.600 -0.165 0.000 0.988 302 E CA 1.805 58.084 56.400 -0.203 0.000 0.804 302 E CB -0.452 29.179 29.700 -0.114 0.000 0.745 302 E HN 0.805 nan 8.360 nan 0.000 0.458 303 Q N 0.308 120.041 119.800 -0.112 0.000 2.084 303 Q HA -0.093 4.254 4.340 0.011 0.000 0.202 303 Q C 2.370 178.391 176.000 0.034 0.000 0.978 303 Q CA 1.257 57.080 55.803 0.033 0.000 0.844 303 Q CB -0.030 28.839 28.738 0.218 0.000 0.898 303 Q HN 0.105 nan 8.270 nan 0.000 0.426 304 V N 0.867 120.648 119.914 -0.222 0.000 2.295 304 V HA -0.283 3.844 4.120 0.011 0.000 0.246 304 V C 2.186 177.696 176.094 -0.973 0.000 1.049 304 V CA 1.866 63.801 62.300 -0.609 0.000 1.024 304 V CB -0.490 30.714 31.823 -1.033 0.000 0.648 304 V HN 0.296 nan 8.190 nan 0.000 0.447 305 R N 0.050 120.067 120.500 -0.806 0.000 2.081 305 R HA -0.124 4.223 4.340 0.011 0.000 0.235 305 R C 2.442 178.658 176.300 -0.140 0.000 1.131 305 R CA 1.512 57.286 56.100 -0.544 0.000 0.960 305 R CB -0.626 29.557 30.300 -0.196 0.000 0.856 305 R HN 0.537 nan 8.270 nan 0.000 0.436 306 A N 1.049 123.819 122.820 -0.084 0.000 1.933 306 A HA -0.103 4.223 4.320 0.011 0.000 0.218 306 A C 2.313 179.910 177.584 0.023 0.000 1.175 306 A CA 1.694 53.741 52.037 0.017 0.000 0.628 306 A CB -0.544 18.463 19.000 0.012 0.000 0.814 306 A HN 0.411 nan 8.150 nan 0.000 0.444 307 A N -1.594 121.222 122.820 -0.006 0.000 1.968 307 A HA -0.057 4.270 4.320 0.011 0.000 0.217 307 A C 1.933 179.420 177.584 -0.161 0.000 1.169 307 A CA 1.161 53.208 52.037 0.017 0.000 0.638 307 A CB -0.671 18.522 19.000 0.322 0.000 0.812 307 A HN 0.709 nan 8.150 nan 0.000 0.446 308 W N 0.761 121.852 121.300 -0.349 0.000 2.358 308 W HA -0.083 4.581 4.660 0.007 0.000 0.303 308 W C 2.034 178.442 176.519 -0.184 0.000 1.208 308 W CA 1.309 58.383 57.345 -0.452 0.000 1.274 308 W CB -0.786 28.348 29.460 -0.543 0.000 1.138 308 W HN 0.381 nan 8.180 nan 0.000 0.515 309 K N -0.649 119.892 120.400 0.235 0.000 2.152 309 K HA -0.155 4.171 4.320 0.011 0.000 0.206 309 K C 1.847 178.497 176.600 0.084 0.000 1.048 309 K CA 2.207 58.616 56.287 0.203 0.000 0.933 309 K CB -0.565 32.056 32.500 0.202 0.000 0.721 309 K HN 0.184 nan 8.250 nan 0.000 0.447 310 T N -3.061 111.516 114.554 0.039 0.000 3.037 310 T HA 0.117 4.474 4.350 0.011 0.000 0.251 310 T C 1.274 175.969 174.700 -0.009 0.000 1.079 310 T CA 0.375 62.486 62.100 0.019 0.000 1.067 310 T CB 0.073 68.957 68.868 0.028 0.000 0.948 310 T HN 0.088 nan 8.240 nan 0.000 0.496 311 N N 0.423 119.073 118.700 -0.083 0.000 2.463 311 N HA 0.280 5.026 4.740 0.011 0.000 0.183 311 N C -0.377 175.084 175.510 -0.081 0.000 1.064 311 N CA -0.010 52.975 53.050 -0.109 0.000 0.879 311 N CB 0.452 38.776 38.487 -0.271 0.000 1.148 311 N HN 0.274 nan 8.380 nan 0.000 0.451 312 I N 2.143 122.650 120.570 -0.104 0.000 2.297 312 I HA 0.293 4.469 4.170 0.011 0.000 0.291 312 I C -0.264 175.849 176.117 -0.007 0.000 1.033 312 I CA -0.118 61.150 61.300 -0.053 0.000 1.253 312 I CB 0.296 38.222 38.000 -0.123 0.000 1.396 312 I HN 0.034 nan 8.210 nan 0.000 0.476 313 K N 3.803 124.213 120.400 0.017 0.000 2.509 313 K HA 0.439 4.766 4.320 0.011 0.000 0.266 313 K C -0.864 175.752 176.600 0.027 0.000 0.987 313 K CA -0.964 55.336 56.287 0.021 0.000 0.868 313 K CB 2.028 34.542 32.500 0.024 0.000 1.421 313 K HN 0.495 nan 8.250 nan 0.000 0.444 314 D N -0.648 119.764 120.400 0.021 0.000 2.478 314 D HA -0.004 4.643 4.640 0.011 0.000 0.269 314 D C 0.894 177.206 176.300 0.021 0.000 1.232 314 D CA -0.508 53.504 54.000 0.020 0.000 1.059 314 D CB 0.442 41.249 40.800 0.013 0.000 1.104 314 D HN 0.415 nan 8.370 nan 0.000 0.566 315 S N -1.345 114.366 115.700 0.018 0.000 2.500 315 S HA -0.118 4.359 4.470 0.011 0.000 0.239 315 S C 1.286 175.896 174.600 0.016 0.000 0.989 315 S CA 0.620 58.830 58.200 0.017 0.000 0.951 315 S CB -0.579 62.628 63.200 0.012 0.000 0.759 315 S HN 0.351 nan 8.310 nan 0.000 0.523 316 S N 0.273 115.981 115.700 0.013 0.000 2.577 316 S HA 0.495 4.971 4.470 0.011 0.000 0.219 316 S C 1.347 175.955 174.600 0.013 0.000 0.962 316 S CA 0.175 58.382 58.200 0.012 0.000 0.921 316 S CB 0.196 63.401 63.200 0.008 0.000 0.789 316 S HN 1.021 nan 8.310 nan 0.000 0.497 317 G N 1.944 110.754 108.800 0.017 0.000 2.159 317 G HA2 -0.284 3.683 3.960 0.011 0.000 0.256 317 G HA3 -0.284 3.683 3.960 0.011 0.000 0.256 317 G C 0.012 174.922 174.900 0.016 0.000 0.977 317 G CA 0.116 45.227 45.100 0.018 0.000 0.652 317 G HN 0.458 nan 8.290 nan 0.000 0.531 318 K N 1.311 121.719 120.400 0.013 0.000 2.276 318 K HA 0.475 4.802 4.320 0.011 0.000 0.285 318 K C -2.271 174.336 176.600 0.012 0.000 1.062 318 K CA -2.042 54.251 56.287 0.010 0.000 0.918 318 K CB 0.929 33.433 32.500 0.006 0.000 1.055 318 K HN 0.011 nan 8.250 nan 0.000 0.477 319 P HA -0.063 nan 4.420 nan 0.000 0.265 319 P C -0.252 177.059 177.300 0.019 0.000 1.193 319 P CA 0.298 63.412 63.100 0.024 0.000 0.765 319 P CB 0.505 32.225 31.700 0.033 0.000 0.823 320 L N 1.973 123.211 121.223 0.024 0.000 2.629 320 L HA 0.229 4.576 4.340 0.011 0.000 0.230 320 L C 0.250 177.153 176.870 0.055 0.000 1.151 320 L CA 0.241 55.089 54.840 0.014 0.000 0.924 320 L CB -0.433 41.620 42.059 -0.010 0.000 1.137 320 L HN 0.468 nan 8.230 nan 0.000 0.457 321 Y N 0.000 120.268 120.300 -0.053 0.000 2.660 321 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 321 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 321 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 321 Y HN 0.000 nan 8.280 nan 0.000 0.758