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 1zau_1_A DATA FIRST_RESID 8 DATA SEQUENCE QTAPEVLRQW QALAEEVREH QFRYYVRDAP IISDAEFDEL LRRLEALEEQ DATA SEQUENCE HPELRTPDSP TQLVGGAGFA TDFEPVDHLE RMLSLDNAFT ADELAAWAGR DATA SEQUENCE IHAEVGDAAH YLCELKIDGV ALSLVYREGR LTRASTRGDG RTGEDVTLNA DATA SEQUENCE RTIADVPERL TPGDDYPVPE VLEVRGEVFF RLDDFQALNA SLVEEGKAPF DATA SEQUENCE ANPRNSAAGS LRQKDPAVTA RRRLRMICHG LGHVEGFRPA TLHQAYLALR DATA SEQUENCE AWGLPVSEHT TLATDLAGVR ERIDYWGEHR HEVDHEIDGV VVKVDEVALQ DATA SEQUENCE RRLGSTSRAP RWAIAYKYPP E 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.027 176.000 0.045 0.000 1.003 8 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 8 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 9 T N -1.840 112.740 114.554 0.042 0.000 2.753 9 T HA 0.458 4.809 4.350 0.001 0.000 0.309 9 T C 1.610 176.344 174.700 0.057 0.000 1.043 9 T CA 0.162 62.294 62.100 0.054 0.000 0.964 9 T CB 0.581 69.474 68.868 0.042 0.000 1.206 9 T HN 0.245 nan 8.240 nan 0.000 0.528 10 A N 1.239 124.098 122.820 0.066 0.000 1.859 10 A HA -0.039 4.281 4.320 0.001 0.000 0.217 10 A C 0.056 177.663 177.584 0.039 0.000 1.198 10 A CA 1.663 53.738 52.037 0.064 0.000 0.629 10 A CB -2.202 16.837 19.000 0.066 0.000 0.830 10 A HN 0.694 nan 8.150 nan 0.000 0.446 11 P HA -0.190 nan 4.420 nan 0.000 0.217 11 P C 1.298 178.611 177.300 0.021 0.000 1.148 11 P CA 1.862 64.974 63.100 0.020 0.000 0.834 11 P CB 0.044 31.754 31.700 0.017 0.000 0.783 12 E N -0.818 119.398 120.200 0.026 0.000 2.250 12 E HA -0.050 4.301 4.350 0.001 0.000 0.192 12 E C 1.801 178.418 176.600 0.027 0.000 0.986 12 E CA 0.399 56.815 56.400 0.026 0.000 0.849 12 E CB -1.119 28.596 29.700 0.025 0.000 0.797 12 E HN -0.130 nan 8.360 nan 0.000 0.482 13 V N 0.987 120.915 119.914 0.024 0.000 2.250 13 V HA -0.287 3.834 4.120 0.001 0.000 0.250 13 V C 2.246 178.383 176.094 0.073 0.000 1.060 13 V CA 1.674 63.973 62.300 -0.001 0.000 1.030 13 V CB -0.500 31.307 31.823 -0.026 0.000 0.643 13 V HN 0.356 nan 8.190 nan 0.000 0.445 14 L N -0.451 120.816 121.223 0.074 0.000 2.017 14 L HA -0.085 4.255 4.340 0.001 0.000 0.208 14 L C 2.101 179.028 176.870 0.095 0.000 1.073 14 L CA 1.582 56.476 54.840 0.090 0.000 0.745 14 L CB -1.509 40.556 42.059 0.010 0.000 0.894 14 L HN 0.277 nan 8.230 nan 0.000 0.432 15 R N 0.353 120.887 120.500 0.055 0.000 4.218 15 R HA -0.062 4.279 4.340 0.001 0.000 0.208 15 R C 0.648 176.979 176.300 0.052 0.000 2.100 15 R CA 0.439 56.566 56.100 0.045 0.000 1.727 15 R CB -0.265 30.052 30.300 0.028 0.000 1.186 15 R HN 0.593 nan 8.270 nan 0.000 0.645 16 Q N -2.990 116.861 119.800 0.084 0.000 2.121 16 Q HA -0.071 4.269 4.340 0.001 0.000 0.163 16 Q C 0.775 176.847 176.000 0.121 0.000 0.695 16 Q CA -0.201 55.641 55.803 0.065 0.000 0.854 16 Q CB -0.402 28.348 28.738 0.020 0.000 1.190 16 Q HN 0.325 nan 8.270 nan 0.000 0.357 17 W N 2.881 124.148 121.300 -0.056 0.000 1.854 17 W HA -0.324 4.336 4.660 0.000 0.000 0.292 17 W C 2.246 178.750 176.519 -0.025 0.000 0.987 17 W CA 2.480 59.793 57.345 -0.052 0.000 1.018 17 W CB -0.123 29.292 29.460 -0.075 0.000 1.128 17 W HN 0.253 nan 8.180 nan 0.000 0.492 18 Q N 0.631 120.802 119.800 0.619 0.000 2.217 18 Q HA -0.209 4.131 4.340 0.001 0.000 0.209 18 Q C 1.726 177.857 176.000 0.218 0.000 0.988 18 Q CA 2.390 58.376 55.803 0.305 0.000 0.878 18 Q CB -1.369 27.369 28.738 0.000 0.000 0.909 18 Q HN 0.290 nan 8.270 nan 0.000 0.424 19 A N -0.181 122.746 122.820 0.177 0.000 2.178 19 A HA -0.020 4.300 4.320 0.001 0.000 0.218 19 A C 1.860 179.502 177.584 0.096 0.000 1.157 19 A CA 1.353 53.452 52.037 0.103 0.000 0.689 19 A CB -0.276 18.771 19.000 0.079 0.000 0.787 19 A HN 0.443 nan 8.150 nan 0.000 0.465 20 L N -2.740 118.561 121.223 0.130 0.000 2.685 20 L HA 0.446 4.786 4.340 0.001 0.000 0.235 20 L C 2.394 179.331 176.870 0.112 0.000 1.070 20 L CA 1.188 56.081 54.840 0.089 0.000 0.888 20 L CB -0.267 41.814 42.059 0.035 0.000 1.203 20 L HN 0.196 nan 8.230 nan 0.000 0.499 21 A N -0.360 122.577 122.820 0.195 0.000 1.865 21 A HA -0.277 4.043 4.320 0.001 0.000 0.217 21 A C 2.134 179.796 177.584 0.130 0.000 1.191 21 A CA 1.969 54.141 52.037 0.225 0.000 0.623 21 A CB -0.710 18.552 19.000 0.436 0.000 0.826 21 A HN 0.516 nan 8.150 nan 0.000 0.444 22 E N -0.728 119.527 120.200 0.093 0.000 2.393 22 E HA -0.229 4.122 4.350 0.001 0.000 0.201 22 E C 1.798 178.392 176.600 -0.011 0.000 1.025 22 E CA 1.228 57.638 56.400 0.017 0.000 0.856 22 E CB -0.012 29.691 29.700 0.004 0.000 0.771 22 E HN 0.794 nan 8.360 nan 0.000 0.526 23 E N -0.962 119.254 120.200 0.027 0.000 2.330 23 E HA -0.045 4.305 4.350 0.001 0.000 0.200 23 E C 2.099 178.739 176.600 0.067 0.000 0.922 23 E CA 0.627 57.034 56.400 0.012 0.000 0.935 23 E CB 0.351 30.091 29.700 0.066 0.000 0.917 23 E HN 0.233 nan 8.360 nan 0.000 0.491 24 V N 1.843 121.819 119.914 0.103 0.000 2.229 24 V HA -0.248 3.872 4.120 0.001 0.000 0.243 24 V C 2.643 178.788 176.094 0.085 0.000 1.042 24 V CA 3.464 65.839 62.300 0.124 0.000 1.000 24 V CB -1.581 30.332 31.823 0.151 0.000 0.637 24 V HN 0.262 nan 8.190 nan 0.000 0.446 25 R N -0.194 120.376 120.500 0.117 0.000 2.159 25 R HA -0.175 4.166 4.340 0.001 0.000 0.237 25 R C 2.165 178.489 176.300 0.040 0.000 1.131 25 R CA 1.685 57.889 56.100 0.174 0.000 0.982 25 R CB -1.106 29.255 30.300 0.101 0.000 0.868 25 R HN 0.812 nan 8.270 nan 0.000 0.453 26 E N 0.214 120.385 120.200 -0.049 0.000 2.058 26 E HA -0.196 4.154 4.350 0.001 0.000 0.194 26 E C 1.770 178.324 176.600 -0.076 0.000 0.997 26 E CA 2.038 58.362 56.400 -0.127 0.000 0.801 26 E CB -0.252 29.314 29.700 -0.222 0.000 0.746 26 E HN 0.883 nan 8.360 nan 0.000 0.450 27 H N -0.207 118.847 119.070 -0.027 0.000 2.403 27 H HA 0.055 4.611 4.556 0.000 0.000 0.298 27 H C 2.414 177.679 175.328 -0.106 0.000 1.059 27 H CA 1.036 57.025 56.048 -0.099 0.000 1.363 27 H CB 0.245 29.861 29.762 -0.244 0.000 1.410 27 H HN 0.166 nan 8.280 nan 0.000 0.528 28 Q N 0.317 120.129 119.800 0.019 0.000 1.967 28 Q HA -0.262 4.078 4.340 0.001 0.000 0.210 28 Q C 2.102 178.354 176.000 0.419 0.000 1.005 28 Q CA 2.078 57.983 55.803 0.170 0.000 0.862 28 Q CB -0.692 28.216 28.738 0.282 0.000 0.939 28 Q HN 0.452 nan 8.270 nan 0.000 0.417 29 F N 1.715 121.931 119.950 0.443 0.000 2.063 29 F HA -0.354 4.173 4.527 0.001 0.000 0.297 29 F C 2.470 178.395 175.800 0.208 0.000 1.099 29 F CA 1.768 59.985 58.000 0.361 0.000 1.220 29 F CB -0.054 38.939 39.000 -0.012 0.000 0.972 29 F HN -0.002 nan 8.300 nan 0.000 0.487 30 R N -0.199 120.382 120.500 0.135 0.000 2.103 30 R HA -0.260 4.080 4.340 0.001 0.000 0.234 30 R C 2.522 178.809 176.300 -0.023 0.000 1.132 30 R CA 2.465 58.565 56.100 -0.001 0.000 0.925 30 R CB -1.854 28.512 30.300 0.109 0.000 0.842 30 R HN 0.565 nan 8.270 nan 0.000 0.430 31 Y N 0.335 120.668 120.300 0.055 0.000 2.053 31 Y HA -0.252 4.298 4.550 0.001 0.000 0.277 31 Y C 1.990 177.886 175.900 -0.007 0.000 1.159 31 Y CA 1.668 59.786 58.100 0.030 0.000 1.125 31 Y CB -1.389 37.105 38.460 0.057 0.000 0.969 31 Y HN 0.035 nan 8.280 nan 0.000 0.492 32 Y N -0.267 120.022 120.300 -0.019 0.000 2.841 32 Y HA 0.194 4.745 4.550 0.001 0.000 0.504 32 Y C 1.657 177.495 175.900 -0.104 0.000 1.401 32 Y CA 0.603 58.685 58.100 -0.029 0.000 2.180 32 Y CB -0.408 38.055 38.460 0.004 0.000 1.800 32 Y HN 0.440 nan 8.280 nan 0.000 0.683 33 V N 1.587 121.602 119.914 0.168 0.000 2.876 33 V HA -0.043 4.078 4.120 0.001 0.000 0.240 33 V C 0.385 176.321 176.094 -0.263 0.000 0.972 33 V CA 1.262 63.559 62.300 -0.006 0.000 1.187 33 V CB -1.225 30.647 31.823 0.082 0.000 0.988 33 V HN 0.896 nan 8.190 nan 0.000 0.484 34 R N 1.626 122.007 120.500 -0.198 0.000 1.517 34 R HA 0.012 4.352 4.340 0.001 0.000 0.031 34 R C 0.260 176.484 176.300 -0.127 0.000 0.808 34 R CA 0.714 56.669 56.100 -0.241 0.000 3.430 34 R CB -1.328 28.678 30.300 -0.491 0.000 0.724 34 R HN 0.682 nan 8.270 nan 0.000 0.578 35 D N -0.044 120.295 120.400 -0.102 0.000 2.812 35 D HA -0.083 4.557 4.640 0.001 0.000 0.237 35 D C -1.371 174.903 176.300 -0.043 0.000 1.162 35 D CA 1.658 55.621 54.000 -0.063 0.000 0.740 35 D CB -0.805 39.966 40.800 -0.048 0.000 1.000 35 D HN 0.573 nan 8.370 nan 0.000 0.416 36 A N 0.967 123.766 122.820 -0.036 0.000 2.626 36 A HA 0.543 4.863 4.320 0.001 0.000 0.293 36 A C -2.826 174.769 177.584 0.018 0.000 1.111 36 A CA -1.111 50.920 52.037 -0.009 0.000 0.874 36 A CB 1.417 20.410 19.000 -0.012 0.000 1.451 36 A HN 0.032 nan 8.150 nan 0.000 0.396 37 P HA 0.591 nan 4.420 nan 0.000 0.285 37 P C 1.136 178.486 177.300 0.084 0.000 1.259 37 P CA 0.128 63.268 63.100 0.066 0.000 0.794 37 P CB 1.291 33.020 31.700 0.050 0.000 0.940 38 I N 4.569 125.231 120.570 0.153 0.000 2.260 38 I HA -0.056 4.114 4.170 0.001 0.000 0.237 38 I C 1.872 178.052 176.117 0.105 0.000 1.075 38 I CA 1.026 62.420 61.300 0.157 0.000 1.376 38 I CB -1.459 36.700 38.000 0.265 0.000 1.107 38 I HN 0.489 nan 8.210 nan 0.000 0.420 39 I N -0.740 119.860 120.570 0.051 0.000 3.062 39 I HA 0.420 4.590 4.170 0.001 0.000 0.173 39 I C 0.282 176.391 176.117 -0.014 0.000 1.464 39 I CA -0.116 61.166 61.300 -0.030 0.000 0.609 39 I CB -0.144 37.740 38.000 -0.193 0.000 1.899 39 I HN 0.276 nan 8.210 nan 0.000 1.013 40 S N 0.680 116.368 115.700 -0.020 0.000 2.733 40 S HA 0.147 4.617 4.470 0.001 0.000 0.294 40 S C 0.130 174.741 174.600 0.017 0.000 1.149 40 S CA -0.466 57.737 58.200 0.005 0.000 1.034 40 S CB 1.381 64.583 63.200 0.003 0.000 1.015 40 S HN 0.637 nan 8.310 nan 0.000 0.486 41 D N 3.066 123.491 120.400 0.042 0.000 3.181 41 D HA -0.335 4.305 4.640 0.001 0.000 0.190 41 D C 1.909 178.195 176.300 -0.023 0.000 1.155 41 D CA 2.152 56.178 54.000 0.044 0.000 0.901 41 D CB 0.003 40.809 40.800 0.009 0.000 0.891 41 D HN 0.689 nan 8.370 nan 0.000 0.498 42 A N 0.980 123.784 122.820 -0.026 0.000 1.851 42 A HA -0.242 4.078 4.320 0.001 0.000 0.216 42 A C 2.083 179.648 177.584 -0.032 0.000 1.195 42 A CA 2.143 54.155 52.037 -0.042 0.000 0.622 42 A CB -0.617 18.368 19.000 -0.027 0.000 0.831 42 A HN 0.426 nan 8.150 nan 0.000 0.444 43 E N -0.725 119.471 120.200 -0.006 0.000 2.035 43 E HA -0.274 4.076 4.350 0.001 0.000 0.204 43 E C 1.952 178.586 176.600 0.057 0.000 1.025 43 E CA 1.563 57.968 56.400 0.008 0.000 0.835 43 E CB -0.686 29.007 29.700 -0.012 0.000 0.764 43 E HN 0.746 nan 8.360 nan 0.000 0.457 44 F N 2.418 122.294 119.950 -0.123 0.000 2.027 44 F HA -0.307 4.220 4.527 0.000 0.000 0.297 44 F C 1.724 177.506 175.800 -0.030 0.000 1.129 44 F CA 1.871 59.811 58.000 -0.100 0.000 1.195 44 F CB -0.184 38.754 39.000 -0.102 0.000 0.960 44 F HN -0.089 nan 8.300 nan 0.000 0.485 45 D N 0.421 120.582 120.400 -0.398 0.000 2.357 45 D HA -0.146 4.494 4.640 0.001 0.000 0.216 45 D C 2.127 178.322 176.300 -0.175 0.000 0.973 45 D CA 1.327 55.043 54.000 -0.475 0.000 0.912 45 D CB -0.082 40.489 40.800 -0.381 0.000 0.900 45 D HN 0.681 nan 8.370 nan 0.000 0.501 46 E N -0.140 120.023 120.200 -0.063 0.000 2.340 46 E HA 0.036 4.387 4.350 0.001 0.000 0.194 46 E C 1.787 178.396 176.600 0.015 0.000 0.996 46 E CA 0.103 56.490 56.400 -0.023 0.000 0.869 46 E CB -0.304 29.390 29.700 -0.011 0.000 0.835 46 E HN 0.087 nan 8.360 nan 0.000 0.493 47 L N -0.197 121.070 121.223 0.074 0.000 1.982 47 L HA 0.014 4.354 4.340 0.001 0.000 0.206 47 L C 2.754 179.666 176.870 0.069 0.000 1.078 47 L CA 1.823 56.719 54.840 0.093 0.000 0.749 47 L CB -1.107 41.053 42.059 0.169 0.000 0.894 47 L HN 0.493 nan 8.230 nan 0.000 0.436 48 L N 1.104 122.402 121.223 0.125 0.000 1.997 48 L HA -0.276 4.064 4.340 0.001 0.000 0.216 48 L C 2.859 179.731 176.870 0.003 0.000 1.074 48 L CA 2.468 57.355 54.840 0.079 0.000 0.763 48 L CB -0.766 41.381 42.059 0.146 0.000 0.890 48 L HN 0.405 nan 8.230 nan 0.000 0.434 49 R N -0.138 120.354 120.500 -0.013 0.000 2.165 49 R HA -0.273 4.067 4.340 0.001 0.000 0.254 49 R C 2.197 178.476 176.300 -0.034 0.000 1.153 49 R CA 2.708 58.789 56.100 -0.032 0.000 0.971 49 R CB -1.091 29.183 30.300 -0.044 0.000 0.878 49 R HN 0.427 nan 8.270 nan 0.000 0.449 50 R N 1.279 121.760 120.500 -0.031 0.000 2.057 50 R HA 0.095 4.435 4.340 0.001 0.000 0.229 50 R C 2.479 178.731 176.300 -0.080 0.000 1.136 50 R CA 1.452 57.526 56.100 -0.042 0.000 0.952 50 R CB -1.440 28.843 30.300 -0.029 0.000 0.848 50 R HN 0.423 nan 8.270 nan 0.000 0.430 51 L N -0.001 121.160 121.223 -0.102 0.000 2.083 51 L HA -0.174 4.166 4.340 0.001 0.000 0.209 51 L C 2.573 179.317 176.870 -0.210 0.000 1.083 51 L CA 1.426 56.140 54.840 -0.209 0.000 0.752 51 L CB -0.149 41.785 42.059 -0.208 0.000 0.899 51 L HN 0.466 nan 8.230 nan 0.000 0.433 52 E N 0.044 120.177 120.200 -0.111 0.000 1.995 52 E HA -0.287 4.063 4.350 0.001 0.000 0.207 52 E C 2.091 178.652 176.600 -0.066 0.000 1.016 52 E CA 1.555 57.910 56.400 -0.074 0.000 0.865 52 E CB -0.550 29.129 29.700 -0.035 0.000 0.797 52 E HN 0.546 nan 8.360 nan 0.000 0.491 53 A N 1.571 124.365 122.820 -0.043 0.000 1.873 53 A HA -0.176 4.144 4.320 0.001 0.000 0.218 53 A C 1.950 179.522 177.584 -0.018 0.000 1.193 53 A CA 1.293 53.315 52.037 -0.024 0.000 0.629 53 A CB -0.611 18.378 19.000 -0.019 0.000 0.826 53 A HN 0.275 nan 8.150 nan 0.000 0.447 54 L N -0.027 121.175 121.223 -0.036 0.000 2.747 54 L HA 0.081 4.421 4.340 0.001 0.000 0.248 54 L C 1.633 178.465 176.870 -0.063 0.000 1.191 54 L CA 1.059 55.896 54.840 -0.004 0.000 1.003 54 L CB -1.150 40.894 42.059 -0.025 0.000 1.235 54 L HN 0.619 nan 8.230 nan 0.000 0.426 55 E N -0.228 119.917 120.200 -0.091 0.000 2.476 55 E HA -0.069 4.281 4.350 0.001 0.000 0.193 55 E C 1.119 177.768 176.600 0.080 0.000 0.966 55 E CA 0.025 56.320 56.400 -0.176 0.000 1.114 55 E CB 0.482 30.022 29.700 -0.267 0.000 1.151 55 E HN 0.363 nan 8.360 nan 0.000 0.487 56 E N 0.311 120.549 120.200 0.063 0.000 2.409 56 E HA -0.163 4.187 4.350 0.001 0.000 0.198 56 E C 1.946 178.592 176.600 0.077 0.000 1.024 56 E CA 1.029 57.482 56.400 0.089 0.000 0.861 56 E CB 0.111 29.842 29.700 0.053 0.000 0.788 56 E HN 0.297 nan 8.360 nan 0.000 0.521 57 Q N 0.163 120.011 119.800 0.079 0.000 2.364 57 Q HA -0.124 4.217 4.340 0.001 0.000 0.209 57 Q C 0.397 176.326 176.000 -0.117 0.000 0.977 57 Q CA 1.382 57.191 55.803 0.010 0.000 0.885 57 Q CB -0.441 28.335 28.738 0.063 0.000 0.941 57 Q HN 0.449 nan 8.270 nan 0.000 0.464 58 H N -0.735 118.371 119.070 0.059 0.000 2.380 58 H HA 0.154 4.710 4.556 0.001 0.000 0.231 58 H C -1.887 173.519 175.328 0.131 0.000 1.415 58 H CA -1.570 54.539 56.048 0.102 0.000 1.433 58 H CB 1.815 31.669 29.762 0.153 0.000 1.544 58 H HN 0.270 nan 8.280 nan 0.000 0.503 59 P HA -0.210 nan 4.420 nan 0.000 0.217 59 P C 0.636 178.018 177.300 0.136 0.000 1.151 59 P CA 1.261 64.436 63.100 0.126 0.000 0.849 59 P CB 0.350 32.091 31.700 0.069 0.000 0.787 60 E N -0.021 120.259 120.200 0.132 0.000 2.528 60 E HA 0.249 4.600 4.350 0.001 0.000 0.237 60 E C 0.819 177.493 176.600 0.124 0.000 1.408 60 E CA 0.215 56.677 56.400 0.103 0.000 1.571 60 E CB -0.817 28.932 29.700 0.083 0.000 1.395 60 E HN 0.229 nan 8.360 nan 0.000 0.438 61 L N -1.024 120.306 121.223 0.178 0.000 2.859 61 L HA 0.471 4.811 4.340 0.001 0.000 0.334 61 L C 0.170 177.266 176.870 0.376 0.000 1.283 61 L CA -0.106 54.854 54.840 0.200 0.000 0.728 61 L CB -0.625 41.674 42.059 0.401 0.000 1.110 61 L HN 0.237 nan 8.230 nan 0.000 0.550 62 R N -0.554 120.082 120.500 0.227 0.000 2.604 62 R HA 1.133 5.473 4.340 0.001 0.000 0.281 62 R C -0.021 176.358 176.300 0.132 0.000 1.020 62 R CA 0.907 57.162 56.100 0.258 0.000 0.899 62 R CB 0.772 31.202 30.300 0.217 0.000 1.205 62 R HN 2.366 nan 8.270 nan 0.000 0.450 63 T N 0.985 115.615 114.554 0.128 0.000 2.749 63 T HA 0.692 5.042 4.350 0.001 0.000 0.310 63 T C -2.180 172.563 174.700 0.072 0.000 1.496 63 T CA -0.667 61.474 62.100 0.068 0.000 1.006 63 T CB 1.632 70.511 68.868 0.017 0.000 1.457 63 T HN 0.294 nan 8.240 nan 0.000 0.497 64 P HA 0.035 nan 4.420 nan 0.000 0.234 64 P C -0.166 177.164 177.300 0.050 0.000 1.162 64 P CA 0.944 64.072 63.100 0.045 0.000 0.759 64 P CB 0.115 31.833 31.700 0.029 0.000 0.813 65 D N -1.101 119.329 120.400 0.050 0.000 2.379 65 D HA -0.014 4.626 4.640 0.001 0.000 0.208 65 D C 0.490 176.849 176.300 0.099 0.000 1.065 65 D CA 0.295 54.325 54.000 0.050 0.000 0.848 65 D CB -0.136 40.666 40.800 0.003 0.000 0.949 65 D HN 0.152 nan 8.370 nan 0.000 0.509 66 S N 1.418 117.209 115.700 0.150 0.000 2.498 66 S HA 0.107 4.578 4.470 0.001 0.000 0.281 66 S C -1.548 173.187 174.600 0.224 0.000 1.265 66 S CA -0.960 57.415 58.200 0.292 0.000 1.071 66 S CB 1.432 64.844 63.200 0.353 0.000 0.894 66 S HN -0.023 nan 8.310 nan 0.000 0.491 67 P HA -0.125 nan 4.420 nan 0.000 0.226 67 P C 1.431 178.819 177.300 0.147 0.000 1.146 67 P CA 1.245 64.461 63.100 0.193 0.000 0.773 67 P CB -0.367 31.462 31.700 0.215 0.000 0.772 68 T N -0.715 113.920 114.554 0.135 0.000 2.925 68 T HA -0.089 4.261 4.350 0.001 0.000 0.232 68 T C 1.292 176.038 174.700 0.077 0.000 1.055 68 T CA 0.305 62.458 62.100 0.088 0.000 1.419 68 T CB -1.421 67.469 68.868 0.038 0.000 1.094 68 T HN 0.150 nan 8.240 nan 0.000 0.423 69 Q N 2.843 122.690 119.800 0.077 0.000 3.047 69 Q HA 0.553 4.893 4.340 0.001 0.000 0.273 69 Q C 0.701 176.737 176.000 0.060 0.000 1.243 69 Q CA 0.358 56.198 55.803 0.062 0.000 0.929 69 Q CB -0.643 28.134 28.738 0.064 0.000 1.721 69 Q HN 0.693 nan 8.270 nan 0.000 0.471 70 L N -1.721 119.531 121.223 0.048 0.000 1.276 70 L HA 0.201 4.542 4.340 0.001 0.000 0.093 70 L C 1.019 177.884 176.870 -0.008 0.000 1.433 70 L CA 0.161 55.018 54.840 0.030 0.000 1.166 70 L CB -0.735 41.356 42.059 0.054 0.000 2.405 70 L HN 0.183 nan 8.230 nan 0.000 0.460 71 V N 2.065 121.982 119.914 0.005 0.000 1.983 71 V HA 0.549 4.669 4.120 0.001 0.000 0.237 71 V C 1.441 177.463 176.094 -0.120 0.000 1.601 71 V CA 1.425 63.675 62.300 -0.083 0.000 1.566 71 V CB -1.326 nan 31.823 nan 0.000 1.557 71 V HN 1.146 nan 8.190 nan 0.000 0.500 72 G N 2.126 110.848 108.800 -0.130 0.000 2.583 72 G HA2 0.287 4.248 3.960 0.001 0.000 0.215 72 G HA3 0.287 4.248 3.960 0.001 0.000 0.215 72 G C 1.221 176.014 174.900 -0.177 0.000 1.481 72 G CA 0.961 46.015 45.100 -0.078 0.000 0.948 72 G HN 0.808 nan 8.290 nan 0.000 0.511 73 G N 0.321 109.021 108.800 -0.166 0.000 2.564 73 G HA2 0.423 4.383 3.960 0.001 0.000 0.212 73 G HA3 0.423 4.383 3.960 0.001 0.000 0.212 73 G C 1.224 175.798 174.900 -0.545 0.000 1.199 73 G CA 1.506 46.499 45.100 -0.177 0.000 0.832 73 G HN 0.808 nan 8.290 nan 0.000 0.565 74 A N -1.262 121.360 122.820 -0.329 0.000 3.453 74 A HA 0.629 4.949 4.320 0.001 0.000 0.159 74 A C 1.822 179.118 177.584 -0.481 0.000 1.974 74 A CA 0.947 52.780 52.037 -0.340 0.000 1.121 74 A CB -0.584 18.339 19.000 -0.128 0.000 1.879 74 A HN 1.798 nan 8.150 nan 0.000 0.752 75 G N -2.074 106.585 108.800 -0.235 0.000 2.399 75 G HA2 -0.183 3.777 3.960 0.001 0.000 0.216 75 G HA3 -0.183 3.777 3.960 0.001 0.000 0.216 75 G C 0.230 175.203 174.900 0.121 0.000 1.096 75 G CA 0.174 45.200 45.100 -0.122 0.000 0.650 75 G HN 0.688 nan 8.290 nan 0.000 0.512 76 F N 2.385 122.323 119.950 -0.022 0.000 2.413 76 F HA 0.601 5.129 4.527 0.000 0.000 0.359 76 F C 0.710 176.527 175.800 0.028 0.000 1.122 76 F CA -0.186 57.824 58.000 0.016 0.000 1.160 76 F CB 1.291 40.357 39.000 0.111 0.000 1.146 76 F HN 0.517 nan 8.300 nan 0.000 0.514 77 A N 2.418 125.343 122.820 0.175 0.000 2.540 77 A HA 0.558 4.878 4.320 0.001 0.000 0.297 77 A C -0.486 177.092 177.584 -0.010 0.000 1.056 77 A CA -0.744 51.343 52.037 0.082 0.000 0.700 77 A CB 1.155 20.193 19.000 0.064 0.000 1.280 77 A HN 0.512 nan 8.150 nan 0.000 0.398 78 T N 1.651 116.156 114.554 -0.082 0.000 2.898 78 T HA 0.451 4.802 4.350 0.001 0.000 0.301 78 T C 0.146 174.670 174.700 -0.294 0.000 1.049 78 T CA 0.985 62.925 62.100 -0.268 0.000 1.095 78 T CB 0.557 69.157 68.868 -0.447 0.000 0.976 78 T HN 0.799 nan 8.240 nan 0.000 0.539 79 D N 0.055 120.234 120.400 -0.369 0.000 2.783 79 D HA 0.004 4.644 4.640 0.001 0.000 0.306 79 D C -0.318 176.015 176.300 0.055 0.000 1.633 79 D CA -0.626 53.318 54.000 -0.095 0.000 0.796 79 D CB -1.254 39.549 40.800 0.004 0.000 1.230 79 D HN 0.413 nan 8.370 nan 0.000 0.441 80 F N 0.581 120.533 119.950 0.002 0.000 2.350 80 F HA -0.173 4.354 4.527 0.000 0.000 0.155 80 F C 0.468 176.263 175.800 -0.008 0.000 1.043 80 F CA 0.283 58.281 58.000 -0.004 0.000 0.794 80 F CB -1.547 37.455 39.000 0.004 0.000 0.678 80 F HN 0.022 nan 8.300 nan 0.000 0.816 81 E N 3.304 123.549 120.200 0.075 0.000 2.130 81 E HA 0.347 4.697 4.350 0.001 0.000 0.284 81 E C -2.268 174.351 176.600 0.032 0.000 1.018 81 E CA -2.641 53.787 56.400 0.046 0.000 0.817 81 E CB 0.638 30.339 29.700 0.001 0.000 1.078 81 E HN -0.028 nan 8.360 nan 0.000 0.396 82 P HA -0.129 nan 4.420 nan 0.000 0.251 82 P C -1.072 176.229 177.300 0.002 0.000 1.154 82 P CA 0.362 63.478 63.100 0.027 0.000 0.805 82 P CB 0.279 31.995 31.700 0.027 0.000 0.759 83 V N 2.442 122.346 119.914 -0.016 0.000 2.588 83 V HA 0.494 4.614 4.120 0.001 0.000 0.304 83 V C 0.254 176.318 176.094 -0.051 0.000 1.042 83 V CA -0.153 62.119 62.300 -0.047 0.000 0.877 83 V CB 1.506 33.276 31.823 -0.087 0.000 0.996 83 V HN 0.555 nan 8.190 nan 0.000 0.425 84 D N 3.907 124.289 120.400 -0.030 0.000 2.354 84 D HA 0.273 4.913 4.640 0.001 0.000 0.238 84 D C 0.252 176.532 176.300 -0.032 0.000 1.250 84 D CA 0.459 54.465 54.000 0.010 0.000 0.911 84 D CB 0.317 41.121 40.800 0.007 0.000 1.163 84 D HN 0.829 nan 8.370 nan 0.000 0.456 85 H N -1.415 117.637 119.070 -0.029 0.000 3.542 85 H HA 0.597 5.154 4.556 0.001 0.000 0.159 85 H C 0.956 176.256 175.328 -0.047 0.000 1.583 85 H CA -0.171 55.858 56.048 -0.032 0.000 1.628 85 H CB 1.312 31.060 29.762 -0.023 0.000 0.792 85 H HN 0.348 nan 8.280 nan 0.000 0.810 86 L N -1.149 120.153 121.223 0.132 0.000 2.627 86 L HA 0.085 4.425 4.340 0.001 0.000 0.253 86 L C 1.778 178.620 176.870 -0.046 0.000 1.042 86 L CA 0.191 55.018 54.840 -0.022 0.000 1.110 86 L CB 0.459 42.495 42.059 -0.038 0.000 2.151 86 L HN 0.411 nan 8.230 nan 0.000 0.539 87 E N 0.554 120.777 120.200 0.039 0.000 2.045 87 E HA 0.068 4.419 4.350 0.001 0.000 0.195 87 E C 1.276 177.877 176.600 0.002 0.000 0.953 87 E CA 0.396 56.816 56.400 0.035 0.000 0.859 87 E CB 0.956 30.703 29.700 0.077 0.000 0.854 87 E HN 0.109 nan 8.360 nan 0.000 0.471 88 R N -1.657 118.824 120.500 -0.032 0.000 1.785 88 R HA 0.027 4.367 4.340 0.001 0.000 0.047 88 R C -0.434 175.777 176.300 -0.149 0.000 0.751 88 R CA 0.576 56.632 56.100 -0.073 0.000 2.746 88 R CB 0.006 30.284 30.300 -0.036 0.000 0.905 88 R HN 0.358 nan 8.270 nan 0.000 0.541 89 M N 3.068 122.587 119.600 -0.134 0.000 3.770 89 M HA -0.214 4.267 4.480 0.001 0.000 0.160 89 M C -1.358 174.865 176.300 -0.128 0.000 1.484 89 M CA 0.483 55.690 55.300 -0.155 0.000 1.011 89 M CB -0.244 32.155 32.600 -0.334 0.000 1.324 89 M HN 0.105 nan 8.290 nan 0.000 0.418 90 L N 2.023 123.195 121.223 -0.085 0.000 2.488 90 L HA 0.662 5.003 4.340 0.001 0.000 0.249 90 L C 0.957 177.778 176.870 -0.083 0.000 1.151 90 L CA -0.074 54.713 54.840 -0.089 0.000 0.806 90 L CB 0.658 42.658 42.059 -0.099 0.000 1.261 90 L HN 0.522 nan 8.230 nan 0.000 0.484 91 S N -0.921 114.726 115.700 -0.089 0.000 2.232 91 S HA 0.721 5.191 4.470 0.001 0.000 0.240 91 S C -0.541 173.992 174.600 -0.113 0.000 1.224 91 S CA -0.411 57.739 58.200 -0.083 0.000 1.019 91 S CB 0.291 63.445 63.200 -0.076 0.000 1.039 91 S HN 0.405 nan 8.310 nan 0.000 0.439 92 L N 1.040 122.195 121.223 -0.113 0.000 2.545 92 L HA 0.402 4.742 4.340 0.001 0.000 0.258 92 L C -0.820 175.980 176.870 -0.116 0.000 0.942 92 L CA -0.924 53.834 54.840 -0.136 0.000 0.855 92 L CB 2.186 44.168 42.059 -0.127 0.000 1.374 92 L HN 0.649 nan 8.230 nan 0.000 0.411 93 D N 1.278 121.605 120.400 -0.123 0.000 2.273 93 D HA 0.180 4.821 4.640 0.001 0.000 0.247 93 D C -0.752 175.496 176.300 -0.086 0.000 1.313 93 D CA 0.124 54.066 54.000 -0.097 0.000 0.974 93 D CB 0.587 41.331 40.800 -0.093 0.000 1.157 93 D HN 0.420 nan 8.370 nan 0.000 0.533 94 N N -1.853 116.801 118.700 -0.076 0.000 2.331 94 N HA 0.535 5.275 4.740 0.001 0.000 0.280 94 N C -1.604 173.857 175.510 -0.081 0.000 1.155 94 N CA -0.673 52.327 53.050 -0.084 0.000 0.822 94 N CB 2.209 40.639 38.487 -0.094 0.000 1.619 94 N HN 0.421 nan 8.380 nan 0.000 0.476 95 A N 0.276 123.030 122.820 -0.109 0.000 2.410 95 A HA 0.657 4.978 4.320 0.001 0.000 0.289 95 A C 0.030 177.420 177.584 -0.324 0.000 1.200 95 A CA -0.624 51.343 52.037 -0.117 0.000 0.751 95 A CB -0.778 18.246 19.000 0.040 0.000 1.161 95 A HN 0.690 nan 8.150 nan 0.000 0.459 96 F N 0.795 120.603 119.950 -0.237 0.000 2.317 96 F HA 0.246 4.773 4.527 0.001 0.000 0.293 96 F C 1.236 176.895 175.800 -0.235 0.000 1.085 96 F CA 1.338 59.172 58.000 -0.276 0.000 1.390 96 F CB -0.516 38.392 39.000 -0.154 0.000 1.077 96 F HN 0.508 nan 8.300 nan 0.000 0.517 97 T N -0.363 114.136 114.554 -0.092 0.000 2.867 97 T HA 0.560 4.910 4.350 0.001 0.000 0.282 97 T C 1.540 176.336 174.700 0.160 0.000 1.000 97 T CA 0.122 62.236 62.100 0.022 0.000 1.042 97 T CB 1.393 70.273 68.868 0.019 0.000 0.973 97 T HN 0.498 nan 8.240 nan 0.000 0.465 98 A N 2.793 125.764 122.820 0.253 0.000 1.877 98 A HA -0.084 4.236 4.320 0.001 0.000 0.216 98 A C 1.804 179.470 177.584 0.136 0.000 1.186 98 A CA 1.911 54.113 52.037 0.275 0.000 0.620 98 A CB -0.802 18.291 19.000 0.155 0.000 0.822 98 A HN 0.894 nan 8.150 nan 0.000 0.443 99 D N -0.481 119.971 120.400 0.087 0.000 2.389 99 D HA -0.095 4.545 4.640 0.001 0.000 0.221 99 D C 1.879 178.210 176.300 0.051 0.000 0.974 99 D CA 1.002 55.035 54.000 0.055 0.000 0.923 99 D CB 0.041 40.866 40.800 0.041 0.000 0.892 99 D HN 0.641 nan 8.370 nan 0.000 0.518 100 E N -0.221 120.019 120.200 0.067 0.000 2.051 100 E HA -0.115 4.235 4.350 0.001 0.000 0.189 100 E C 2.773 179.404 176.600 0.051 0.000 0.979 100 E CA 0.826 57.255 56.400 0.048 0.000 0.803 100 E CB -0.404 29.319 29.700 0.038 0.000 0.761 100 E HN 0.366 nan 8.360 nan 0.000 0.451 101 L N 1.891 123.169 121.223 0.091 0.000 2.051 101 L HA -0.219 4.121 4.340 0.001 0.000 0.214 101 L C 2.790 179.666 176.870 0.010 0.000 1.076 101 L CA 2.722 57.600 54.840 0.063 0.000 0.758 101 L CB -2.196 39.908 42.059 0.074 0.000 0.890 101 L HN 0.277 nan 8.230 nan 0.000 0.433 102 A N -0.568 122.262 122.820 0.017 0.000 1.906 102 A HA -0.203 4.117 4.320 0.001 0.000 0.222 102 A C 2.826 180.407 177.584 -0.004 0.000 1.282 102 A CA 4.039 56.079 52.037 0.006 0.000 0.675 102 A CB -1.299 17.714 19.000 0.023 0.000 0.838 102 A HN 1.730 nan 8.150 nan 0.000 0.469 103 A N -2.780 120.046 122.820 0.009 0.000 1.874 103 A HA 0.159 4.480 4.320 0.001 0.000 0.214 103 A C 2.544 180.120 177.584 -0.013 0.000 1.189 103 A CA 2.199 54.242 52.037 0.010 0.000 0.615 103 A CB -1.624 17.388 19.000 0.020 0.000 0.830 103 A HN 1.629 nan 8.150 nan 0.000 0.443 104 W N -1.249 120.041 121.300 -0.016 0.000 2.258 104 W HA -0.073 4.587 4.660 0.001 0.000 0.302 104 W C 2.327 178.805 176.519 -0.070 0.000 1.241 104 W CA 2.463 59.789 57.345 -0.032 0.000 1.246 104 W CB -0.832 28.619 29.460 -0.014 0.000 1.134 104 W HN 0.825 nan 8.180 nan 0.000 0.531 105 A N -1.941 120.812 122.820 -0.112 0.000 2.048 105 A HA 0.436 4.757 4.320 0.001 0.000 0.197 105 A C 2.264 179.755 177.584 -0.156 0.000 1.486 105 A CA 1.187 53.093 52.037 -0.219 0.000 1.029 105 A CB -0.954 17.775 19.000 -0.453 0.000 1.101 105 A HN 1.096 nan 8.150 nan 0.000 0.470 106 G N 0.000 108.741 108.800 -0.099 0.000 2.564 106 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 106 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 106 G C 1.410 176.319 174.900 0.015 0.000 1.124 106 G CA 0.948 46.003 45.100 -0.074 0.000 0.764 106 G HN 0.475 nan 8.290 nan 0.000 0.550 107 R N -0.117 120.395 120.500 0.020 0.000 2.189 107 R HA -0.006 4.334 4.340 0.001 0.000 0.223 107 R C 2.708 179.060 176.300 0.086 0.000 1.092 107 R CA 1.077 57.213 56.100 0.059 0.000 0.989 107 R CB -0.385 29.935 30.300 0.033 0.000 0.876 107 R HN 0.376 nan 8.270 nan 0.000 0.457 108 I N -0.426 120.185 120.570 0.069 0.000 3.083 108 I HA -0.136 4.035 4.170 0.001 0.000 0.273 108 I C 1.881 178.085 176.117 0.146 0.000 1.297 108 I CA 1.446 62.808 61.300 0.103 0.000 1.452 108 I CB -1.206 36.867 38.000 0.122 0.000 1.078 108 I HN 0.291 nan 8.210 nan 0.000 0.484 109 H N 1.154 120.262 119.070 0.063 0.000 2.518 109 H HA -0.041 4.516 4.556 0.001 0.000 0.294 109 H C 2.189 177.543 175.328 0.044 0.000 1.083 109 H CA 1.048 57.129 56.048 0.055 0.000 1.264 109 H CB -0.339 29.449 29.762 0.043 0.000 1.370 109 H HN 0.664 nan 8.280 nan 0.000 0.560 110 A N 0.450 123.374 122.820 0.172 0.000 1.839 110 A HA 0.130 4.450 4.320 0.001 0.000 0.213 110 A C 1.148 178.784 177.584 0.087 0.000 1.274 110 A CA 1.356 53.452 52.037 0.099 0.000 0.608 110 A CB -0.807 18.240 19.000 0.078 0.000 0.920 110 A HN 0.473 nan 8.150 nan 0.000 0.465 111 E N -1.851 118.397 120.200 0.079 0.000 2.141 111 E HA 0.630 4.980 4.350 0.001 0.000 0.259 111 E C -0.281 176.359 176.600 0.067 0.000 0.883 111 E CA 0.231 56.669 56.400 0.063 0.000 0.744 111 E CB 0.367 30.095 29.700 0.045 0.000 1.150 111 E HN 2.065 nan 8.360 nan 0.000 0.420 112 V N 0.094 120.048 119.914 0.068 0.000 3.580 112 V HA 0.418 4.538 4.120 0.001 0.000 0.281 112 V C 1.736 177.864 176.094 0.056 0.000 1.855 112 V CA 0.996 63.333 62.300 0.061 0.000 1.091 112 V CB -1.099 30.783 31.823 0.099 0.000 0.949 112 V HN 2.103 nan 8.190 nan 0.000 0.331 113 G N 1.156 110.005 108.800 0.081 0.000 2.149 113 G HA2 -0.005 3.956 3.960 0.001 0.000 0.235 113 G HA3 -0.005 3.956 3.960 0.001 0.000 0.235 113 G C 0.136 175.082 174.900 0.077 0.000 1.018 113 G CA 0.637 45.784 45.100 0.078 0.000 0.728 113 G HN 1.825 nan 8.290 nan 0.000 0.508 114 D N -2.203 118.255 120.400 0.097 0.000 2.882 114 D HA -0.134 4.506 4.640 0.001 0.000 0.229 114 D C 0.594 176.921 176.300 0.045 0.000 1.167 114 D CA 2.065 56.115 54.000 0.083 0.000 0.759 114 D CB -1.595 39.201 40.800 -0.006 0.000 1.088 114 D HN 1.953 nan 8.370 nan 0.000 0.425 115 A N -0.542 122.287 122.820 0.016 0.000 2.476 115 A HA 0.730 5.051 4.320 0.001 0.000 0.280 115 A C 0.385 177.922 177.584 -0.078 0.000 1.081 115 A CA 0.259 52.258 52.037 -0.063 0.000 0.753 115 A CB 1.878 20.862 19.000 -0.026 0.000 1.248 115 A HN 0.511 nan 8.150 nan 0.000 0.424 116 A N 1.869 124.609 122.820 -0.134 0.000 2.709 116 A HA 0.550 4.871 4.320 0.001 0.000 0.212 116 A C -0.018 177.483 177.584 -0.139 0.000 1.280 116 A CA 0.167 52.109 52.037 -0.158 0.000 1.034 116 A CB -0.131 18.860 19.000 -0.015 0.000 1.255 116 A HN 1.796 nan 8.150 nan 0.000 0.547 117 H N -0.933 117.953 119.070 -0.306 0.000 4.130 117 H HA -0.152 4.405 4.556 0.001 0.000 0.316 117 H C -1.042 174.234 175.328 -0.087 0.000 0.790 117 H CA 0.558 56.456 56.048 -0.250 0.000 0.911 117 H CB -2.017 27.688 29.762 -0.095 0.000 1.284 117 H HN 0.562 nan 8.280 nan 0.000 0.334 118 Y N 2.520 122.895 120.300 0.124 0.000 2.320 118 Y HA 0.441 4.992 4.550 0.000 0.000 0.334 118 Y C 0.856 176.805 175.900 0.082 0.000 1.055 118 Y CA -1.106 57.050 58.100 0.095 0.000 1.143 118 Y CB 1.264 39.768 38.460 0.072 0.000 1.193 118 Y HN 0.410 nan 8.280 nan 0.000 0.477 119 L N 3.777 125.156 121.223 0.259 0.000 2.275 119 L HA 0.437 4.778 4.340 0.001 0.000 0.288 119 L C -0.968 176.001 176.870 0.165 0.000 1.046 119 L CA -0.168 54.780 54.840 0.180 0.000 0.805 119 L CB 0.489 42.658 42.059 0.184 0.000 1.193 119 L HN 0.772 nan 8.230 nan 0.000 0.426 120 C N 3.709 123.089 119.300 0.132 0.000 2.273 120 C HA 0.581 5.041 4.460 0.001 0.000 0.328 120 C C 0.131 175.171 174.990 0.083 0.000 1.275 120 C CA -0.921 58.166 59.018 0.114 0.000 1.704 120 C CB -0.085 27.736 27.740 0.135 0.000 2.326 120 C HN 0.742 nan 8.230 nan 0.000 0.517 121 E N 0.969 121.190 120.200 0.035 0.000 2.339 121 E HA 0.553 4.904 4.350 0.001 0.000 0.262 121 E C -1.235 175.268 176.600 -0.162 0.000 0.934 121 E CA -0.902 55.474 56.400 -0.040 0.000 0.802 121 E CB 1.566 31.257 29.700 -0.015 0.000 1.275 121 E HN 0.313 nan 8.360 nan 0.000 0.427 122 L N 1.643 122.698 121.223 -0.281 0.000 2.326 122 L HA 0.202 4.543 4.340 0.001 0.000 0.278 122 L C 0.015 176.681 176.870 -0.339 0.000 1.092 122 L CA 0.175 54.749 54.840 -0.444 0.000 0.810 122 L CB 0.625 42.300 42.059 -0.640 0.000 1.153 122 L HN 0.289 nan 8.230 nan 0.000 0.439 123 K N 4.802 125.014 120.400 -0.314 0.000 2.183 123 K HA 0.344 4.664 4.320 0.001 0.000 0.272 123 K C -0.055 176.363 176.600 -0.304 0.000 1.113 123 K CA -0.199 55.928 56.287 -0.266 0.000 0.949 123 K CB 0.155 32.536 32.500 -0.198 0.000 1.365 123 K HN 0.601 nan 8.250 nan 0.000 0.420 124 I N 3.314 123.683 120.570 -0.335 0.000 2.349 124 I HA -0.014 4.156 4.170 0.001 0.000 0.302 124 I C 0.469 176.406 176.117 -0.301 0.000 1.180 124 I CA -0.441 60.617 61.300 -0.403 0.000 1.405 124 I CB -0.352 37.369 38.000 -0.465 0.000 1.474 124 I HN 0.569 nan 8.210 nan 0.000 0.632 125 D N 4.555 124.799 120.400 -0.258 0.000 2.502 125 D HA 0.399 5.039 4.640 0.001 0.000 0.249 125 D C 0.374 176.601 176.300 -0.121 0.000 1.188 125 D CA 1.667 55.566 54.000 -0.169 0.000 0.890 125 D CB 0.656 41.364 40.800 -0.153 0.000 1.140 125 D HN 0.881 nan 8.370 nan 0.000 0.505 126 G N 1.204 109.970 108.800 -0.057 0.000 2.348 126 G HA2 0.471 4.431 3.960 0.001 0.000 0.296 126 G HA3 0.471 4.431 3.960 0.001 0.000 0.296 126 G C -1.130 173.786 174.900 0.027 0.000 1.258 126 G CA -0.125 44.985 45.100 0.016 0.000 0.868 126 G HN 0.688 nan 8.290 nan 0.000 0.488 127 V N 0.031 119.974 119.914 0.049 0.000 2.348 127 V HA 0.770 4.891 4.120 0.001 0.000 0.270 127 V C 0.903 177.033 176.094 0.060 0.000 1.037 127 V CA -0.076 62.246 62.300 0.037 0.000 0.872 127 V CB 0.468 32.302 31.823 0.018 0.000 1.002 127 V HN 1.835 nan 8.190 nan 0.000 0.464 128 A N 3.898 126.760 122.820 0.069 0.000 2.407 128 A HA 0.953 5.273 4.320 0.001 0.000 0.248 128 A C -0.027 177.598 177.584 0.068 0.000 1.082 128 A CA 0.648 52.742 52.037 0.095 0.000 0.785 128 A CB 0.572 19.639 19.000 0.113 0.000 1.020 128 A HN 2.707 nan 8.150 nan 0.000 0.489 129 L N -0.413 120.843 121.223 0.054 0.000 2.424 129 L HA 0.963 5.304 4.340 0.001 0.000 0.258 129 L C 0.180 177.059 176.870 0.015 0.000 0.995 129 L CA -0.151 54.707 54.840 0.031 0.000 0.821 129 L CB 0.795 42.854 42.059 0.000 0.000 1.383 129 L HN 1.754 nan 8.230 nan 0.000 0.410 130 S N 1.184 116.897 115.700 0.023 0.000 2.501 130 S HA 0.930 5.400 4.470 0.001 0.000 0.301 130 S C -0.576 173.968 174.600 -0.093 0.000 1.096 130 S CA -0.704 57.499 58.200 0.006 0.000 1.063 130 S CB 0.801 64.085 63.200 0.140 0.000 1.042 130 S HN 1.043 nan 8.310 nan 0.000 0.494 131 L N 2.808 123.943 121.223 -0.147 0.000 2.349 131 L HA 0.783 5.123 4.340 0.001 0.000 0.278 131 L C -0.298 176.372 176.870 -0.333 0.000 0.996 131 L CA -1.117 53.535 54.840 -0.313 0.000 0.825 131 L CB 1.353 43.136 42.059 -0.460 0.000 1.243 131 L HN 0.592 nan 8.230 nan 0.000 0.412 132 V N 3.249 122.971 119.914 -0.320 0.000 2.275 132 V HA 0.328 4.449 4.120 0.001 0.000 0.272 132 V C -0.731 175.262 176.094 -0.170 0.000 1.028 132 V CA -0.292 61.901 62.300 -0.179 0.000 0.810 132 V CB 0.332 32.097 31.823 -0.096 0.000 1.043 132 V HN 0.601 nan 8.190 nan 0.000 0.453 133 Y N 4.531 124.831 120.300 -0.001 0.000 2.568 133 Y HA 0.339 4.889 4.550 0.000 0.000 0.338 133 Y C 1.206 177.101 175.900 -0.008 0.000 1.245 133 Y CA -0.241 57.853 58.100 -0.011 0.000 1.667 133 Y CB 0.097 38.553 38.460 -0.007 0.000 1.568 133 Y HN 0.675 nan 8.280 nan 0.000 0.471 134 R N 3.488 124.059 120.500 0.118 0.000 2.402 134 R HA -0.031 4.310 4.340 0.001 0.000 0.331 134 R C -0.112 176.225 176.300 0.061 0.000 1.040 134 R CA 0.273 56.415 56.100 0.070 0.000 0.980 134 R CB -0.007 30.310 30.300 0.029 0.000 0.967 134 R HN 0.552 nan 8.270 nan 0.000 0.440 135 E N 2.726 122.956 120.200 0.051 0.000 2.393 135 E HA -0.232 4.119 4.350 0.001 0.000 0.169 135 E C 0.742 177.345 176.600 0.006 0.000 1.591 135 E CA 0.993 57.405 56.400 0.021 0.000 0.661 135 E CB -1.074 28.631 29.700 0.009 0.000 1.097 135 E HN 1.135 nan 8.360 nan 0.000 0.356 136 G N 1.221 110.012 108.800 -0.014 0.000 2.343 136 G HA2 -0.403 3.558 3.960 0.001 0.000 0.264 136 G HA3 -0.403 3.558 3.960 0.001 0.000 0.264 136 G C 0.552 175.403 174.900 -0.081 0.000 0.989 136 G CA 1.222 46.274 45.100 -0.080 0.000 0.627 136 G HN 0.455 nan 8.290 nan 0.000 0.549 137 R N -0.556 119.959 120.500 0.024 0.000 2.828 137 R HA 0.767 5.107 4.340 0.001 0.000 0.264 137 R C 0.316 176.769 176.300 0.255 0.000 1.022 137 R CA -0.022 56.123 56.100 0.075 0.000 1.021 137 R CB 0.879 31.190 30.300 0.019 0.000 1.163 137 R HN 0.654 nan 8.270 nan 0.000 0.494 138 L N 1.748 123.122 121.223 0.251 0.000 2.313 138 L HA 0.485 4.825 4.340 0.001 0.000 0.282 138 L C 1.362 178.221 176.870 -0.018 0.000 1.092 138 L CA 0.644 55.571 54.840 0.145 0.000 0.831 138 L CB -0.369 41.732 42.059 0.069 0.000 1.159 138 L HN 1.090 nan 8.230 nan 0.000 0.442 139 T N 1.388 115.907 114.554 -0.059 0.000 2.818 139 T HA 0.601 4.951 4.350 0.001 0.000 0.246 139 T C 1.227 175.854 174.700 -0.123 0.000 1.036 139 T CA 2.281 64.333 62.100 -0.080 0.000 1.160 139 T CB -0.071 68.763 68.868 -0.058 0.000 0.869 139 T HN 1.544 nan 8.240 nan 0.000 0.419 140 R N -0.733 119.681 120.500 -0.143 0.000 2.885 140 R HA 0.911 5.251 4.340 0.001 0.000 0.260 140 R C -1.407 174.784 176.300 -0.181 0.000 1.107 140 R CA -0.398 55.608 56.100 -0.157 0.000 0.978 140 R CB 0.590 30.803 30.300 -0.144 0.000 1.227 140 R HN 1.333 nan 8.270 nan 0.000 0.473 141 A N 0.290 123.007 122.820 -0.171 0.000 2.611 141 A HA 0.708 5.029 4.320 0.001 0.000 0.282 141 A C -0.017 177.482 177.584 -0.142 0.000 1.114 141 A CA 0.324 52.264 52.037 -0.163 0.000 0.800 141 A CB 0.525 19.438 19.000 -0.145 0.000 1.325 141 A HN 2.040 nan 8.150 nan 0.000 0.411 142 S N 0.647 116.239 115.700 -0.179 0.000 2.730 142 S HA 0.885 5.355 4.470 0.001 0.000 0.284 142 S C 0.574 175.151 174.600 -0.039 0.000 1.153 142 S CA -0.001 58.095 58.200 -0.173 0.000 0.995 142 S CB 0.400 63.337 63.200 -0.439 0.000 1.058 142 S HN 1.016 nan 8.310 nan 0.000 0.552 143 T N -0.613 113.970 114.554 0.049 0.000 2.923 143 T HA 0.457 4.808 4.350 0.001 0.000 0.281 143 T C 1.309 176.151 174.700 0.236 0.000 0.995 143 T CA -0.539 61.631 62.100 0.117 0.000 0.985 143 T CB 1.220 70.148 68.868 0.100 0.000 1.114 143 T HN 0.745 nan 8.240 nan 0.000 0.548 144 R N 0.689 121.276 120.500 0.145 0.000 2.083 144 R HA 0.066 4.406 4.340 0.001 0.000 0.237 144 R C 1.482 177.827 176.300 0.076 0.000 1.137 144 R CA 1.904 58.050 56.100 0.078 0.000 0.951 144 R CB -1.297 29.017 30.300 0.023 0.000 0.851 144 R HN 1.025 nan 8.270 nan 0.000 0.434 145 G N 0.835 109.682 108.800 0.079 0.000 2.594 145 G HA2 -0.421 3.540 3.960 0.001 0.000 0.297 145 G HA3 -0.421 3.540 3.960 0.001 0.000 0.297 145 G C 0.113 175.025 174.900 0.020 0.000 1.273 145 G CA 0.502 45.639 45.100 0.062 0.000 0.974 145 G HN 0.708 nan 8.290 nan 0.000 0.552 146 D N 1.645 122.057 120.400 0.020 0.000 2.338 146 D HA 0.300 4.941 4.640 0.001 0.000 0.239 146 D C 1.814 178.096 176.300 -0.029 0.000 1.095 146 D CA 1.348 55.346 54.000 -0.003 0.000 0.888 146 D CB -0.472 40.331 40.800 0.005 0.000 0.899 146 D HN 2.170 nan 8.370 nan 0.000 0.525 147 G N 0.107 108.871 108.800 -0.059 0.000 2.396 147 G HA2 -0.481 3.479 3.960 0.001 0.000 0.242 147 G HA3 -0.481 3.479 3.960 0.001 0.000 0.242 147 G C 1.559 176.367 174.900 -0.154 0.000 1.069 147 G CA 1.063 46.076 45.100 -0.145 0.000 0.633 147 G HN 0.811 nan 8.290 nan 0.000 0.517 148 R N 0.177 120.651 120.500 -0.042 0.000 2.140 148 R HA 0.603 4.943 4.340 0.001 0.000 0.213 148 R C 1.612 177.972 176.300 0.099 0.000 1.059 148 R CA 2.717 58.819 56.100 0.004 0.000 1.000 148 R CB -0.495 29.808 30.300 0.004 0.000 0.910 148 R HN 1.961 nan 8.270 nan 0.000 0.455 149 T N -3.815 110.820 114.554 0.135 0.000 2.993 149 T HA 0.630 4.981 4.350 0.001 0.000 0.312 149 T C -0.096 174.714 174.700 0.183 0.000 1.115 149 T CA -0.110 62.095 62.100 0.176 0.000 1.027 149 T CB 1.639 70.550 68.868 0.072 0.000 1.116 149 T HN 0.666 nan 8.240 nan 0.000 0.464 150 G N 1.128 110.028 108.800 0.165 0.000 2.818 150 G HA2 0.655 4.615 3.960 0.001 0.000 0.286 150 G HA3 0.655 4.615 3.960 0.001 0.000 0.286 150 G C -1.149 173.777 174.900 0.043 0.000 1.364 150 G CA -0.907 44.268 45.100 0.125 0.000 0.938 150 G HN 0.820 nan 8.290 nan 0.000 0.490 151 E N -0.489 119.755 120.200 0.073 0.000 2.390 151 E HA 0.308 4.659 4.350 0.001 0.000 0.261 151 E C -0.766 175.857 176.600 0.037 0.000 1.076 151 E CA 0.019 56.477 56.400 0.098 0.000 0.905 151 E CB 1.216 31.037 29.700 0.201 0.000 0.984 151 E HN 0.447 nan 8.360 nan 0.000 0.427 152 D N 1.919 122.323 120.400 0.007 0.000 2.412 152 D HA 0.118 4.759 4.640 0.001 0.000 0.224 152 D C -0.533 175.688 176.300 -0.133 0.000 1.093 152 D CA -0.659 53.295 54.000 -0.077 0.000 0.850 152 D CB 0.875 41.616 40.800 -0.098 0.000 1.046 152 D HN 0.164 nan 8.370 nan 0.000 0.507 153 V N 1.822 121.668 119.914 -0.113 0.000 2.887 153 V HA 0.251 4.371 4.120 0.001 0.000 0.370 153 V C 1.317 177.333 176.094 -0.130 0.000 1.322 153 V CA -0.277 61.935 62.300 -0.147 0.000 1.267 153 V CB -0.327 31.465 31.823 -0.052 0.000 1.344 153 V HN 0.458 nan 8.190 nan 0.000 0.573 154 T N 1.854 116.317 114.554 -0.152 0.000 2.536 154 T HA -0.214 4.136 4.350 0.001 0.000 0.263 154 T C 1.755 176.368 174.700 -0.145 0.000 1.115 154 T CA 2.676 64.681 62.100 -0.158 0.000 1.180 154 T CB -0.354 68.400 68.868 -0.190 0.000 0.864 154 T HN 0.435 nan 8.240 nan 0.000 0.419 155 L N 2.251 123.375 121.223 -0.165 0.000 1.978 155 L HA -0.180 4.161 4.340 0.001 0.000 0.218 155 L C 2.324 179.234 176.870 0.068 0.000 1.075 155 L CA 1.754 56.538 54.840 -0.094 0.000 0.767 155 L CB -1.404 40.634 42.059 -0.035 0.000 0.890 155 L HN 0.414 nan 8.230 nan 0.000 0.434 156 N N -0.441 118.266 118.700 0.012 0.000 2.104 156 N HA -0.206 4.535 4.740 0.001 0.000 0.190 156 N C 1.768 177.290 175.510 0.021 0.000 1.024 156 N CA 1.596 54.665 53.050 0.031 0.000 0.853 156 N CB -0.231 38.254 38.487 -0.003 0.000 1.008 156 N HN 0.427 nan 8.380 nan 0.000 0.424 157 A N 1.740 124.550 122.820 -0.016 0.000 1.877 157 A HA -0.125 4.195 4.320 0.001 0.000 0.216 157 A C 2.631 180.217 177.584 0.004 0.000 1.186 157 A CA 2.331 54.352 52.037 -0.028 0.000 0.620 157 A CB -1.006 17.956 19.000 -0.063 0.000 0.822 157 A HN 0.443 nan 8.150 nan 0.000 0.443 158 R N -0.183 120.329 120.500 0.019 0.000 2.091 158 R HA -0.164 4.176 4.340 0.001 0.000 0.238 158 R C 2.320 178.720 176.300 0.167 0.000 1.136 158 R CA 2.698 58.843 56.100 0.076 0.000 0.959 158 R CB -2.466 27.841 30.300 0.012 0.000 0.856 158 R HN 0.852 nan 8.270 nan 0.000 0.437 159 T N -0.462 114.219 114.554 0.212 0.000 2.929 159 T HA 0.094 4.444 4.350 0.001 0.000 0.271 159 T C 1.223 175.951 174.700 0.046 0.000 1.085 159 T CA 0.693 62.873 62.100 0.133 0.000 1.125 159 T CB -0.685 68.244 68.868 0.102 0.000 0.874 159 T HN 0.502 nan 8.240 nan 0.000 0.494 160 I N 1.567 122.151 120.570 0.025 0.000 2.813 160 I HA 0.237 4.407 4.170 0.001 0.000 0.287 160 I C 1.900 178.011 176.117 -0.010 0.000 1.196 160 I CA -0.355 60.932 61.300 -0.022 0.000 1.421 160 I CB 0.313 38.281 38.000 -0.053 0.000 1.365 160 I HN 0.164 nan 8.210 nan 0.000 0.591 161 A N 4.587 127.389 122.820 -0.031 0.000 1.836 161 A HA -0.188 4.132 4.320 0.001 0.000 0.212 161 A C 1.665 179.245 177.584 -0.006 0.000 1.243 161 A CA 1.770 53.798 52.037 -0.015 0.000 0.620 161 A CB -0.782 18.202 19.000 -0.026 0.000 0.889 161 A HN 0.829 nan 8.150 nan 0.000 0.463 162 D N -0.271 120.116 120.400 -0.022 0.000 2.346 162 D HA -0.108 4.532 4.640 0.001 0.000 0.202 162 D C 0.900 177.216 176.300 0.026 0.000 1.007 162 D CA 1.493 55.491 54.000 -0.004 0.000 0.923 162 D CB -1.005 39.780 40.800 -0.025 0.000 0.891 162 D HN 0.528 nan 8.370 nan 0.000 0.460 163 V N 0.861 120.792 119.914 0.029 0.000 2.389 163 V HA 0.350 4.470 4.120 0.001 0.000 0.264 163 V C -2.194 173.957 176.094 0.094 0.000 1.049 163 V CA -1.509 60.837 62.300 0.076 0.000 0.932 163 V CB 0.361 32.212 31.823 0.046 0.000 1.011 163 V HN -0.152 nan 8.190 nan 0.000 0.475 164 P HA 0.340 nan 4.420 nan 0.000 0.297 164 P C 0.310 177.677 177.300 0.112 0.000 1.342 164 P CA -0.312 62.831 63.100 0.072 0.000 0.801 164 P CB 1.686 33.389 31.700 0.005 0.000 0.920 165 E N 1.684 121.938 120.200 0.089 0.000 2.331 165 E HA -0.149 4.201 4.350 0.001 0.000 0.199 165 E C 0.313 176.943 176.600 0.051 0.000 1.008 165 E CA 1.116 57.571 56.400 0.091 0.000 0.843 165 E CB 0.268 29.990 29.700 0.036 0.000 0.761 165 E HN 0.383 nan 8.360 nan 0.000 0.507 166 R N -0.320 120.165 120.500 -0.025 0.000 2.621 166 R HA 0.351 4.691 4.340 0.001 0.000 0.284 166 R C -1.048 175.144 176.300 -0.181 0.000 0.998 166 R CA -0.459 55.584 56.100 -0.095 0.000 0.895 166 R CB 1.361 31.625 30.300 -0.060 0.000 1.195 166 R HN -0.089 nan 8.270 nan 0.000 0.450 167 L N 2.357 123.419 121.223 -0.269 0.000 2.397 167 L HA 0.394 4.734 4.340 0.001 0.000 0.271 167 L C 0.617 177.394 176.870 -0.155 0.000 1.148 167 L CA 0.141 54.810 54.840 -0.286 0.000 0.825 167 L CB 1.364 43.214 42.059 -0.348 0.000 1.117 167 L HN 0.863 nan 8.230 nan 0.000 0.456 168 T N 4.224 118.704 114.554 -0.123 0.000 2.891 168 T HA 0.438 4.788 4.350 0.001 0.000 0.315 168 T C -1.932 172.731 174.700 -0.061 0.000 1.054 168 T CA -1.734 60.322 62.100 -0.074 0.000 0.958 168 T CB -0.142 68.696 68.868 -0.050 0.000 1.008 168 T HN 0.222 nan 8.240 nan 0.000 0.521 169 P HA 0.514 nan 4.420 nan 0.000 0.271 169 P C 0.520 177.804 177.300 -0.026 0.000 1.238 169 P CA 0.466 63.538 63.100 -0.047 0.000 0.794 169 P CB 0.640 32.311 31.700 -0.048 0.000 0.959 170 G N -2.529 106.259 108.800 -0.019 0.000 2.347 170 G HA2 0.482 4.443 3.960 0.001 0.000 0.477 170 G HA3 0.482 4.443 3.960 0.001 0.000 0.477 170 G C -0.501 174.398 174.900 -0.001 0.000 1.349 170 G CA 0.742 45.834 45.100 -0.013 0.000 1.000 170 G HN 0.886 nan 8.290 nan 0.000 0.605 171 D N -2.505 117.873 120.400 -0.036 0.000 3.672 171 D HA 0.320 4.960 4.640 0.001 0.000 0.258 171 D C 1.293 177.446 176.300 -0.246 0.000 1.876 171 D CA 2.420 56.355 54.000 -0.108 0.000 1.168 171 D CB -1.247 39.550 40.800 -0.006 0.000 0.839 171 D HN 2.364 nan 8.370 nan 0.000 1.037 172 D N -0.878 119.196 120.400 -0.542 0.000 2.319 172 D HA 0.480 5.120 4.640 0.001 0.000 0.230 172 D C 0.300 176.250 176.300 -0.584 0.000 1.094 172 D CA 0.947 54.624 54.000 -0.539 0.000 0.856 172 D CB -0.400 40.062 40.800 -0.563 0.000 0.915 172 D HN 0.808 nan 8.370 nan 0.000 0.517 173 Y N -0.317 119.899 120.300 -0.140 0.000 2.328 173 Y HA 0.507 5.057 4.550 0.000 0.000 0.336 173 Y C -2.455 173.298 175.900 -0.245 0.000 0.960 173 Y CA -3.056 54.887 58.100 -0.262 0.000 1.134 173 Y CB 2.175 40.438 38.460 -0.328 0.000 1.166 173 Y HN -0.086 nan 8.280 nan 0.000 0.464 174 P HA 0.205 nan 4.420 nan 0.000 0.294 174 P C -0.699 176.512 177.300 -0.148 0.000 1.294 174 P CA -0.757 62.275 63.100 -0.114 0.000 0.827 174 P CB 1.602 33.246 31.700 -0.094 0.000 0.992 175 V N 2.530 122.380 119.914 -0.107 0.000 2.486 175 V HA 0.052 4.172 4.120 0.001 0.000 0.290 175 V C -1.685 174.360 176.094 -0.082 0.000 0.991 175 V CA -1.177 61.060 62.300 -0.105 0.000 1.142 175 V CB -1.319 30.454 31.823 -0.084 0.000 0.926 175 V HN 0.542 nan 8.190 nan 0.000 0.472 176 P HA 0.246 nan 4.420 nan 0.000 0.268 176 P C 0.506 177.811 177.300 0.009 0.000 1.205 176 P CA 0.355 63.447 63.100 -0.012 0.000 0.771 176 P CB 0.710 32.443 31.700 0.056 0.000 0.858 177 E N 1.862 122.070 120.200 0.014 0.000 2.357 177 E HA 0.188 4.538 4.350 0.001 0.000 0.194 177 E C 0.981 177.607 176.600 0.043 0.000 1.177 177 E CA 0.964 57.377 56.400 0.022 0.000 0.998 177 E CB -0.926 28.784 29.700 0.017 0.000 1.106 177 E HN 0.457 nan 8.360 nan 0.000 0.470 178 V N -5.213 114.738 119.914 0.060 0.000 5.995 178 V HA 0.300 4.420 4.120 0.001 0.000 0.094 178 V C 0.494 176.664 176.094 0.127 0.000 1.062 178 V CA -0.128 62.223 62.300 0.086 0.000 0.844 178 V CB -0.447 31.414 31.823 0.064 0.000 1.188 178 V HN 1.056 nan 8.190 nan 0.000 0.695 179 L N 2.115 123.397 121.223 0.099 0.000 3.271 179 L HA -0.105 4.235 4.340 0.001 0.000 0.625 179 L C -0.073 176.878 176.870 0.135 0.000 1.016 179 L CA 1.420 56.342 54.840 0.138 0.000 1.256 179 L CB -1.313 40.869 42.059 0.205 0.000 1.457 179 L HN 0.915 nan 8.230 nan 0.000 0.754 180 E N 3.963 124.220 120.200 0.094 0.000 1.963 180 E HA 0.393 4.743 4.350 0.001 0.000 0.274 180 E C -0.525 176.110 176.600 0.057 0.000 1.061 180 E CA -0.350 56.093 56.400 0.071 0.000 0.847 180 E CB 0.909 30.684 29.700 0.126 0.000 1.083 180 E HN 0.507 nan 8.360 nan 0.000 0.402 181 V N 5.315 125.246 119.914 0.028 0.000 2.481 181 V HA 0.420 4.541 4.120 0.001 0.000 0.286 181 V C -0.475 175.597 176.094 -0.036 0.000 1.042 181 V CA -0.484 61.833 62.300 0.027 0.000 0.928 181 V CB 1.178 33.051 31.823 0.083 0.000 0.986 181 V HN 0.628 nan 8.190 nan 0.000 0.462 182 R N 4.402 124.851 120.500 -0.086 0.000 2.474 182 R HA 0.821 5.161 4.340 0.001 0.000 0.295 182 R C 0.038 176.068 176.300 -0.450 0.000 0.980 182 R CA 0.034 56.008 56.100 -0.211 0.000 0.934 182 R CB 1.859 32.032 30.300 -0.212 0.000 1.101 182 R HN 1.003 nan 8.270 nan 0.000 0.469 183 G N 0.536 109.118 108.800 -0.364 0.000 2.649 183 G HA2 0.349 4.310 3.960 0.001 0.000 0.290 183 G HA3 0.349 4.310 3.960 0.001 0.000 0.290 183 G C -1.573 173.401 174.900 0.123 0.000 1.426 183 G CA -0.534 44.450 45.100 -0.192 0.000 0.794 183 G HN 0.447 nan 8.290 nan 0.000 0.483 184 E N 0.481 120.870 120.200 0.315 0.000 2.346 184 E HA 0.425 4.775 4.350 0.001 0.000 0.239 184 E C 0.305 177.083 176.600 0.296 0.000 0.943 184 E CA -0.637 55.926 56.400 0.271 0.000 0.751 184 E CB 1.263 31.106 29.700 0.239 0.000 1.241 184 E HN 0.742 nan 8.360 nan 0.000 0.423 185 V N 2.765 122.761 119.914 0.138 0.000 2.673 185 V HA 0.400 4.521 4.120 0.001 0.000 0.303 185 V C -0.236 175.910 176.094 0.086 0.000 1.046 185 V CA 0.374 62.678 62.300 0.006 0.000 1.126 185 V CB -0.398 31.371 31.823 -0.091 0.000 0.934 185 V HN 0.519 nan 8.190 nan 0.000 0.487 186 F N 2.623 122.496 119.950 -0.128 0.000 3.168 186 F HA 0.833 5.361 4.527 0.000 0.000 0.330 186 F C -1.162 174.533 175.800 -0.175 0.000 1.220 186 F CA -1.972 55.958 58.000 -0.117 0.000 0.960 186 F CB 1.263 40.236 39.000 -0.045 0.000 1.501 186 F HN 0.479 nan 8.300 nan 0.000 0.521 187 F N 0.331 120.464 119.950 0.304 0.000 2.561 187 F HA 0.698 5.225 4.527 0.001 0.000 0.313 187 F C 0.382 176.361 175.800 0.298 0.000 1.126 187 F CA -1.016 57.087 58.000 0.172 0.000 0.918 187 F CB 1.862 40.943 39.000 0.136 0.000 1.199 187 F HN 0.943 nan 8.300 nan 0.000 0.444 188 R N 2.071 122.873 120.500 0.504 0.000 2.490 188 R HA 0.590 4.931 4.340 0.001 0.000 0.280 188 R C 1.028 177.493 176.300 0.276 0.000 1.077 188 R CA 0.367 56.680 56.100 0.354 0.000 1.065 188 R CB -0.594 29.869 30.300 0.272 0.000 1.003 188 R HN 1.045 nan 8.270 nan 0.000 0.470 189 L N 1.414 122.750 121.223 0.187 0.000 1.976 189 L HA -0.321 4.019 4.340 0.001 0.000 0.223 189 L C 2.184 179.229 176.870 0.291 0.000 1.081 189 L CA 3.452 58.403 54.840 0.184 0.000 0.784 189 L CB -1.674 40.458 42.059 0.121 0.000 0.896 189 L HN 0.993 nan 8.230 nan 0.000 0.438 190 D N -0.496 120.017 120.400 0.189 0.000 2.103 190 D HA -0.059 4.582 4.640 0.001 0.000 0.190 190 D C 2.200 178.560 176.300 0.101 0.000 0.997 190 D CA 2.262 56.342 54.000 0.134 0.000 0.833 190 D CB -0.535 40.324 40.800 0.099 0.000 0.961 190 D HN 0.742 nan 8.370 nan 0.000 0.447 191 D N -0.084 120.391 120.400 0.125 0.000 2.172 191 D HA -0.226 4.414 4.640 0.001 0.000 0.196 191 D C 1.755 178.010 176.300 -0.074 0.000 0.999 191 D CA 1.430 55.483 54.000 0.088 0.000 0.856 191 D CB -1.062 39.871 40.800 0.222 0.000 0.934 191 D HN 0.364 nan 8.370 nan 0.000 0.453 192 F N 0.729 120.522 119.950 -0.263 0.000 2.128 192 F HA 0.101 4.628 4.527 0.000 0.000 0.295 192 F C 2.978 178.654 175.800 -0.205 0.000 1.100 192 F CA 2.649 60.373 58.000 -0.460 0.000 1.260 192 F CB -0.555 38.254 39.000 -0.319 0.000 1.009 192 F HN 0.292 nan 8.300 nan 0.000 0.476 193 Q N 0.991 120.591 119.800 -0.334 0.000 2.364 193 Q HA 0.070 4.410 4.340 0.001 0.000 0.209 193 Q C 2.098 177.919 176.000 -0.297 0.000 0.977 193 Q CA 1.668 57.215 55.803 -0.427 0.000 0.885 193 Q CB -1.382 27.327 28.738 -0.048 0.000 0.941 193 Q HN 0.732 nan 8.270 nan 0.000 0.464 194 A N 0.104 122.797 122.820 -0.212 0.000 1.881 194 A HA 0.281 4.601 4.320 0.001 0.000 0.210 194 A C 2.294 179.779 177.584 -0.164 0.000 1.239 194 A CA 1.043 52.998 52.037 -0.137 0.000 0.629 194 A CB -0.445 18.516 19.000 -0.064 0.000 0.906 194 A HN 0.921 nan 8.150 nan 0.000 0.460 195 L N 0.452 121.563 121.223 -0.187 0.000 1.997 195 L HA -0.294 4.046 4.340 0.001 0.000 0.216 195 L C 1.967 178.738 176.870 -0.165 0.000 1.074 195 L CA 2.811 57.567 54.840 -0.139 0.000 0.763 195 L CB -0.691 41.275 42.059 -0.156 0.000 0.890 195 L HN 0.364 nan 8.230 nan 0.000 0.434 196 N N 0.416 118.938 118.700 -0.295 0.000 2.006 196 N HA -0.206 4.534 4.740 0.001 0.000 0.196 196 N C 1.926 177.306 175.510 -0.217 0.000 1.057 196 N CA 2.094 54.968 53.050 -0.293 0.000 0.853 196 N CB -0.920 37.271 38.487 -0.493 0.000 1.051 196 N HN 0.582 nan 8.380 nan 0.000 0.423 197 A N -0.059 122.629 122.820 -0.220 0.000 1.985 197 A HA -0.198 4.122 4.320 0.001 0.000 0.223 197 A C 1.814 179.334 177.584 -0.107 0.000 1.189 197 A CA 2.432 54.383 52.037 -0.143 0.000 0.658 197 A CB -1.366 17.559 19.000 -0.124 0.000 0.820 197 A HN 0.520 nan 8.150 nan 0.000 0.464 198 S N -1.544 114.094 115.700 -0.103 0.000 3.324 198 S HA 0.627 5.097 4.470 0.001 0.000 0.229 198 S C 0.538 175.092 174.600 -0.076 0.000 1.417 198 S CA 0.171 58.328 58.200 -0.071 0.000 1.211 198 S CB -0.320 62.849 63.200 -0.052 0.000 1.157 198 S HN 0.477 nan 8.310 nan 0.000 0.491 199 L N -1.806 119.362 121.223 -0.093 0.000 2.103 199 L HA 0.366 4.707 4.340 0.001 0.000 0.153 199 L C 1.635 178.443 176.870 -0.102 0.000 1.677 199 L CA 0.352 55.130 54.840 -0.103 0.000 1.062 199 L CB -0.480 41.491 42.059 -0.147 0.000 1.750 199 L HN 0.569 nan 8.230 nan 0.000 0.438 200 V N -1.223 118.615 119.914 -0.128 0.000 0.434 200 V HA -0.336 3.784 4.120 0.001 0.000 0.080 200 V C 0.289 176.324 176.094 -0.099 0.000 2.785 200 V CA 3.910 66.145 62.300 -0.107 0.000 3.814 200 V CB -2.185 29.590 31.823 -0.079 0.000 1.119 200 V HN 1.000 nan 8.190 nan 0.000 1.150 201 E N -1.629 118.513 120.200 -0.097 0.000 1.454 201 E HA 0.406 4.757 4.350 0.001 0.000 0.156 201 E C 0.594 177.154 176.600 -0.067 0.000 2.344 201 E CA 1.224 57.575 56.400 -0.081 0.000 1.556 201 E CB -0.960 28.704 29.700 -0.060 0.000 1.009 201 E HN 2.449 nan 8.360 nan 0.000 0.934 202 E N -0.192 119.979 120.200 -0.049 0.000 2.170 202 E HA -0.046 4.304 4.350 0.001 0.000 0.214 202 E C 1.083 177.663 176.600 -0.034 0.000 1.344 202 E CA 1.745 58.123 56.400 -0.037 0.000 0.714 202 E CB -2.184 27.496 29.700 -0.034 0.000 1.112 202 E HN 2.079 nan 8.360 nan 0.000 0.350 203 G N -0.845 107.932 108.800 -0.037 0.000 3.709 203 G HA2 -0.147 3.814 3.960 0.001 0.000 0.196 203 G HA3 -0.147 3.814 3.960 0.001 0.000 0.196 203 G C 0.458 175.333 174.900 -0.043 0.000 1.177 203 G CA -0.013 45.069 45.100 -0.031 0.000 0.906 203 G HN 0.259 nan 8.290 nan 0.000 0.416 204 K N -0.490 119.866 120.400 -0.073 0.000 2.328 204 K HA 0.837 5.157 4.320 0.001 0.000 0.305 204 K C -0.752 175.769 176.600 -0.132 0.000 0.963 204 K CA 0.087 56.310 56.287 -0.106 0.000 0.930 204 K CB 1.681 34.087 32.500 -0.156 0.000 3.478 204 K HN 0.989 nan 8.250 nan 0.000 1.191 205 A N 1.279 123.971 122.820 -0.213 0.000 2.597 205 A HA 0.472 4.792 4.320 0.001 0.000 0.292 205 A C -2.923 174.471 177.584 -0.317 0.000 1.057 205 A CA -1.071 50.847 52.037 -0.198 0.000 0.674 205 A CB 1.099 20.019 19.000 -0.133 0.000 1.278 205 A HN 0.299 nan 8.150 nan 0.000 0.416 206 P HA 0.345 nan 4.420 nan 0.000 0.269 206 P C -0.746 176.451 177.300 -0.172 0.000 1.209 206 P CA 0.364 63.330 63.100 -0.224 0.000 0.776 206 P CB 0.171 31.803 31.700 -0.113 0.000 0.876 207 F N 0.484 120.455 119.950 0.035 0.000 2.399 207 F HA 0.290 4.817 4.527 0.000 0.000 0.342 207 F C 1.840 177.740 175.800 0.167 0.000 1.106 207 F CA -0.542 57.528 58.000 0.117 0.000 1.196 207 F CB 0.941 40.056 39.000 0.192 0.000 1.163 207 F HN 0.372 nan 8.300 nan 0.000 0.547 208 A N 3.041 126.065 122.820 0.340 0.000 1.821 208 A HA -0.121 4.199 4.320 0.001 0.000 0.215 208 A C 0.742 178.469 177.584 0.239 0.000 1.214 208 A CA 1.418 53.590 52.037 0.225 0.000 0.608 208 A CB -0.503 18.583 19.000 0.143 0.000 0.862 208 A HN 0.747 nan 8.150 nan 0.000 0.448 209 N N -0.663 118.125 118.700 0.148 0.000 2.370 209 N HA 0.303 5.043 4.740 0.001 0.000 0.303 209 N C -2.604 172.857 175.510 -0.080 0.000 1.103 209 N CA -2.027 51.016 53.050 -0.011 0.000 0.848 209 N CB 1.605 40.066 38.487 -0.045 0.000 1.235 209 N HN -0.055 nan 8.380 nan 0.000 0.496 210 P HA -0.222 nan 4.420 nan 0.000 0.216 210 P C 1.312 178.585 177.300 -0.045 0.000 1.154 210 P CA 1.327 64.249 63.100 -0.298 0.000 0.865 210 P CB 0.249 31.654 31.700 -0.491 0.000 0.789 211 R N 0.135 120.597 120.500 -0.064 0.000 2.178 211 R HA -0.215 4.126 4.340 0.001 0.000 0.257 211 R C 1.924 178.202 176.300 -0.037 0.000 1.163 211 R CA 2.249 58.333 56.100 -0.026 0.000 0.981 211 R CB -0.745 29.532 30.300 -0.039 0.000 0.878 211 R HN 0.368 nan 8.270 nan 0.000 0.454 212 N N -0.522 118.136 118.700 -0.069 0.000 2.132 212 N HA -0.087 4.654 4.740 0.001 0.000 0.187 212 N C 2.217 177.462 175.510 -0.441 0.000 1.038 212 N CA 1.178 54.138 53.050 -0.151 0.000 0.846 212 N CB -0.378 38.087 38.487 -0.037 0.000 1.012 212 N HN 0.261 nan 8.380 nan 0.000 0.429 213 S N 1.222 116.597 115.700 -0.541 0.000 2.393 213 S HA -0.258 4.212 4.470 0.001 0.000 0.234 213 S C 1.987 176.577 174.600 -0.016 0.000 1.064 213 S CA 2.102 59.869 58.200 -0.722 0.000 1.088 213 S CB -0.930 62.295 63.200 0.043 0.000 0.939 213 S HN 0.421 nan 8.310 nan 0.000 0.448 214 A N 1.117 124.076 122.820 0.232 0.000 1.819 214 A HA 0.379 4.700 4.320 0.001 0.000 0.215 214 A C 2.695 180.240 177.584 -0.065 0.000 1.226 214 A CA 2.339 54.384 52.037 0.014 0.000 0.608 214 A CB -1.503 17.471 19.000 -0.043 0.000 0.877 214 A HN 1.417 nan 8.150 nan 0.000 0.452 215 A N -0.692 122.095 122.820 -0.054 0.000 1.900 215 A HA -0.203 4.117 4.320 0.001 0.000 0.225 215 A C 2.592 180.167 177.584 -0.015 0.000 1.414 215 A CA 3.257 55.276 52.037 -0.030 0.000 0.702 215 A CB -1.857 17.126 19.000 -0.028 0.000 0.845 215 A HN 1.251 nan 8.150 nan 0.000 0.478 216 G N -1.463 107.298 108.800 -0.064 0.000 2.553 216 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 216 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 216 G C 1.845 176.802 174.900 0.095 0.000 1.195 216 G CA 1.781 46.895 45.100 0.023 0.000 0.779 216 G HN 0.563 nan 8.290 nan 0.000 0.577 217 S N 0.395 116.141 115.700 0.076 0.000 2.377 217 S HA -0.198 4.273 4.470 0.001 0.000 0.224 217 S C 2.219 176.870 174.600 0.086 0.000 1.042 217 S CA 1.572 59.852 58.200 0.133 0.000 1.086 217 S CB -0.514 62.772 63.200 0.144 0.000 0.995 217 S HN 0.353 nan 8.310 nan 0.000 0.428 218 L N 1.932 123.169 121.223 0.023 0.000 2.187 218 L HA -0.022 4.318 4.340 0.001 0.000 0.213 218 L C 1.495 178.442 176.870 0.128 0.000 1.100 218 L CA 1.673 56.533 54.840 0.033 0.000 0.765 218 L CB -0.359 41.694 42.059 -0.011 0.000 0.904 218 L HN 0.110 nan 8.230 nan 0.000 0.437 219 R N 0.138 120.743 120.500 0.175 0.000 2.788 219 R HA 0.128 4.468 4.340 0.001 0.000 0.264 219 R C -0.222 176.339 176.300 0.434 0.000 1.267 219 R CA -0.185 56.119 56.100 0.340 0.000 1.213 219 R CB -0.185 30.206 30.300 0.151 0.000 1.256 219 R HN 0.370 nan 8.270 nan 0.000 0.556 220 Q N 1.126 121.116 119.800 0.316 0.000 2.274 220 Q HA 0.065 4.405 4.340 0.001 0.000 0.256 220 Q C 0.695 176.846 176.000 0.251 0.000 0.927 220 Q CA -0.065 55.906 55.803 0.281 0.000 0.939 220 Q CB 1.763 30.606 28.738 0.176 0.000 1.201 220 Q HN 0.077 nan 8.270 nan 0.000 0.426 221 K N 0.563 121.153 120.400 0.318 0.000 2.097 221 K HA -0.106 4.215 4.320 0.001 0.000 0.206 221 K C 0.450 177.092 176.600 0.070 0.000 1.049 221 K CA 1.035 57.426 56.287 0.175 0.000 0.933 221 K CB 0.106 32.767 32.500 0.268 0.000 0.717 221 K HN 0.255 nan 8.250 nan 0.000 0.442 222 D N 1.340 121.802 120.400 0.103 0.000 2.428 222 D HA 0.137 4.777 4.640 0.001 0.000 0.221 222 D C -1.735 174.620 176.300 0.092 0.000 1.123 222 D CA -2.840 51.215 54.000 0.091 0.000 0.869 222 D CB 1.031 41.885 40.800 0.090 0.000 1.032 222 D HN -0.123 nan 8.370 nan 0.000 0.506 223 P HA -0.270 nan 4.420 nan 0.000 0.218 223 P C 1.128 178.479 177.300 0.085 0.000 1.150 223 P CA 1.246 64.411 63.100 0.108 0.000 0.841 223 P CB 0.164 31.983 31.700 0.198 0.000 0.784 224 A N -0.118 122.750 122.820 0.079 0.000 1.892 224 A HA -0.211 4.110 4.320 0.001 0.000 0.218 224 A C 2.445 180.064 177.584 0.059 0.000 1.188 224 A CA 2.586 54.656 52.037 0.055 0.000 0.631 224 A CB -1.726 17.310 19.000 0.061 0.000 0.822 224 A HN 0.130 nan 8.150 nan 0.000 0.447 225 V N -0.084 119.876 119.914 0.078 0.000 2.295 225 V HA -0.239 3.881 4.120 0.001 0.000 0.246 225 V C 2.683 178.834 176.094 0.096 0.000 1.049 225 V CA 2.444 64.799 62.300 0.092 0.000 1.024 225 V CB -1.751 30.140 31.823 0.112 0.000 0.648 225 V HN 0.652 nan 8.190 nan 0.000 0.447 226 T N 0.652 115.259 114.554 0.088 0.000 2.867 226 T HA -0.082 4.268 4.350 0.001 0.000 0.268 226 T C 2.018 176.746 174.700 0.047 0.000 1.057 226 T CA 1.443 63.585 62.100 0.071 0.000 1.136 226 T CB -0.427 68.479 68.868 0.063 0.000 0.874 226 T HN 0.561 nan 8.240 nan 0.000 0.466 227 A N 1.431 124.275 122.820 0.040 0.000 1.968 227 A HA 0.180 4.500 4.320 0.001 0.000 0.217 227 A C 2.663 180.258 177.584 0.019 0.000 1.169 227 A CA 1.546 53.590 52.037 0.011 0.000 0.638 227 A CB -0.876 18.107 19.000 -0.029 0.000 0.812 227 A HN 0.541 nan 8.150 nan 0.000 0.446 228 R N -0.103 120.421 120.500 0.041 0.000 2.073 228 R HA 0.107 4.448 4.340 0.001 0.000 0.229 228 R C 1.406 177.753 176.300 0.079 0.000 1.120 228 R CA 1.291 57.421 56.100 0.051 0.000 0.967 228 R CB -0.666 29.669 30.300 0.057 0.000 0.862 228 R HN 0.428 nan 8.270 nan 0.000 0.436 229 R N 0.212 120.777 120.500 0.108 0.000 2.590 229 R HA 0.378 4.718 4.340 0.001 0.000 0.274 229 R C 1.807 178.184 176.300 0.127 0.000 1.061 229 R CA 0.701 56.908 56.100 0.179 0.000 1.081 229 R CB 0.462 30.899 30.300 0.227 0.000 0.984 229 R HN 0.604 nan 8.270 nan 0.000 0.448 230 R N 2.900 123.535 120.500 0.225 0.000 2.277 230 R HA 0.086 4.426 4.340 0.001 0.000 0.199 230 R C 0.442 176.682 176.300 -0.100 0.000 1.020 230 R CA 1.607 57.784 56.100 0.128 0.000 0.911 230 R CB -1.571 28.900 30.300 0.285 0.000 0.725 230 R HN 0.669 nan 8.270 nan 0.000 0.483 231 L N -1.355 119.663 121.223 -0.342 0.000 0.610 231 L HA -0.133 4.207 4.340 0.001 0.000 0.357 231 L C -0.878 175.732 176.870 -0.434 0.000 1.004 231 L CA 0.149 54.614 54.840 -0.626 0.000 1.222 231 L CB -0.060 41.691 42.059 -0.513 0.000 0.146 231 L HN 0.794 nan 8.230 nan 0.000 0.122 232 R N 2.956 123.065 120.500 -0.651 0.000 2.521 232 R HA 0.527 4.867 4.340 0.001 0.000 0.295 232 R C -0.361 175.499 176.300 -0.732 0.000 1.183 232 R CA -0.802 54.910 56.100 -0.647 0.000 0.957 232 R CB 1.791 31.671 30.300 -0.700 0.000 1.171 232 R HN 0.516 nan 8.270 nan 0.000 0.494 233 M N 2.921 122.328 119.600 -0.322 0.000 2.228 233 M HA 0.337 4.817 4.480 0.001 0.000 0.326 233 M C -0.372 175.925 176.300 -0.005 0.000 1.122 233 M CA 0.605 55.826 55.300 -0.132 0.000 1.161 233 M CB 0.720 33.282 32.600 -0.065 0.000 1.437 233 M HN 0.752 nan 8.290 nan 0.000 0.465 234 I N 3.932 124.577 120.570 0.125 0.000 2.831 234 I HA 0.299 4.470 4.170 0.001 0.000 0.326 234 I C -0.394 175.811 176.117 0.147 0.000 1.449 234 I CA -0.567 60.836 61.300 0.171 0.000 0.809 234 I CB 0.053 38.237 38.000 0.307 0.000 2.112 234 I HN 1.184 nan 8.210 nan 0.000 0.584 235 C N 4.563 123.918 119.300 0.093 0.000 0.912 235 C HA -0.181 4.280 4.460 0.001 0.000 0.528 235 C C 1.819 176.872 174.990 0.105 0.000 1.257 235 C CA 1.453 60.507 59.018 0.061 0.000 1.927 235 C CB -1.503 26.296 27.740 0.097 0.000 3.445 235 C HN 0.842 nan 8.230 nan 0.000 0.587 236 H N 2.297 121.443 119.070 0.128 0.000 2.582 236 H HA 0.352 4.909 4.556 0.001 0.000 0.269 236 H C 0.830 176.331 175.328 0.288 0.000 0.962 236 H CA 0.776 56.911 56.048 0.144 0.000 1.230 236 H CB 0.503 30.313 29.762 0.079 0.000 1.445 236 H HN 0.830 nan 8.280 nan 0.000 0.528 237 G N 2.136 110.968 108.800 0.054 0.000 2.701 237 G HA2 0.402 4.362 3.960 0.001 0.000 0.300 237 G HA3 0.402 4.362 3.960 0.001 0.000 0.300 237 G C -1.095 173.851 174.900 0.076 0.000 1.410 237 G CA -0.650 44.570 45.100 0.200 0.000 1.014 237 G HN 0.108 nan 8.290 nan 0.000 0.509 238 L N 1.097 122.363 121.223 0.072 0.000 2.472 238 L HA 0.662 5.003 4.340 0.001 0.000 0.260 238 L C 0.998 177.895 176.870 0.045 0.000 1.209 238 L CA 0.994 55.850 54.840 0.026 0.000 0.817 238 L CB 1.199 43.219 42.059 -0.066 0.000 1.106 238 L HN 0.729 nan 8.230 nan 0.000 0.479 239 G N 0.695 109.523 108.800 0.046 0.000 3.214 239 G HA2 0.166 4.126 3.960 0.001 0.000 0.188 239 G HA3 0.166 4.126 3.960 0.001 0.000 0.188 239 G C -1.024 173.931 174.900 0.091 0.000 1.126 239 G CA -0.425 44.724 45.100 0.081 0.000 0.796 239 G HN 0.694 nan 8.290 nan 0.000 0.631 240 H N -0.327 118.766 119.070 0.038 0.000 2.764 240 H HA 0.479 5.036 4.556 0.001 0.000 0.341 240 H C -0.070 175.283 175.328 0.042 0.000 1.072 240 H CA 0.327 56.395 56.048 0.034 0.000 1.444 240 H CB 0.715 30.499 29.762 0.037 0.000 1.458 240 H HN 0.346 nan 8.280 nan 0.000 0.572 241 V N 2.517 122.095 119.914 -0.561 0.000 3.130 241 V HA 0.468 4.589 4.120 0.001 0.000 0.310 241 V C -0.540 175.289 176.094 -0.441 0.000 1.158 241 V CA -1.092 60.987 62.300 -0.368 0.000 1.029 241 V CB 2.336 34.100 31.823 -0.098 0.000 1.057 241 V HN 0.897 nan 8.190 nan 0.000 0.436 242 E N 0.812 120.902 120.200 -0.183 0.000 3.191 242 E HA 0.511 4.862 4.350 0.001 0.000 0.303 242 E C 0.210 176.809 176.600 -0.001 0.000 1.197 242 E CA 0.339 56.686 56.400 -0.088 0.000 0.901 242 E CB 0.963 30.630 29.700 -0.054 0.000 1.446 242 E HN 1.334 nan 8.360 nan 0.000 0.385 243 G N 0.788 109.612 108.800 0.040 0.000 3.268 243 G HA2 -0.129 3.831 3.960 0.001 0.000 0.220 243 G HA3 -0.129 3.831 3.960 0.001 0.000 0.220 243 G C -0.406 174.570 174.900 0.127 0.000 0.942 243 G CA -0.306 44.827 45.100 0.056 0.000 0.918 243 G HN 0.359 nan 8.290 nan 0.000 0.658 244 F N 0.824 120.755 119.950 -0.031 0.000 1.963 244 F HA 0.626 5.153 4.527 0.000 0.000 0.218 244 F C 1.461 177.247 175.800 -0.023 0.000 1.249 244 F CA 2.504 60.494 58.000 -0.017 0.000 1.294 244 F CB -0.086 38.898 39.000 -0.027 0.000 1.877 244 F HN 0.992 nan 8.300 nan 0.000 0.210 245 R N 1.379 121.888 120.500 0.014 0.000 2.855 245 R HA -0.073 4.267 4.340 0.001 0.000 0.288 245 R C -2.957 173.235 176.300 -0.180 0.000 0.942 245 R CA 0.679 56.693 56.100 -0.144 0.000 0.705 245 R CB -3.635 26.646 30.300 -0.032 0.000 1.791 245 R HN 0.371 nan 8.270 nan 0.000 0.478 246 P HA 0.768 nan 4.420 nan 0.000 0.281 246 P C 1.001 178.184 177.300 -0.196 0.000 1.281 246 P CA 0.066 62.990 63.100 -0.294 0.000 0.811 246 P CB 1.281 32.651 31.700 -0.551 0.000 1.154 247 A N -0.524 122.229 122.820 -0.112 0.000 1.970 247 A HA 0.179 4.500 4.320 0.001 0.000 0.216 247 A C 1.063 178.568 177.584 -0.130 0.000 1.170 247 A CA 1.925 53.902 52.037 -0.101 0.000 0.645 247 A CB -0.887 18.082 19.000 -0.053 0.000 0.816 247 A HN 0.742 nan 8.150 nan 0.000 0.447 248 T N -7.093 107.379 114.554 -0.137 0.000 2.816 248 T HA 0.487 4.837 4.350 0.001 0.000 0.299 248 T C 1.149 175.735 174.700 -0.190 0.000 1.230 248 T CA 0.119 62.136 62.100 -0.140 0.000 1.007 248 T CB 0.543 69.380 68.868 -0.052 0.000 1.289 248 T HN 0.981 nan 8.240 nan 0.000 0.508 249 L N 0.780 121.885 121.223 -0.198 0.000 1.971 249 L HA 0.019 4.359 4.340 0.001 0.000 0.215 249 L C 2.838 179.442 176.870 -0.443 0.000 1.072 249 L CA 3.257 57.897 54.840 -0.334 0.000 0.758 249 L CB -2.777 39.151 42.059 -0.219 0.000 0.889 249 L HN 1.104 nan 8.230 nan 0.000 0.433 250 H N -0.648 118.278 119.070 -0.240 0.000 2.352 250 H HA -0.140 4.416 4.556 0.001 0.000 0.299 250 H C 2.393 177.720 175.328 -0.001 0.000 1.097 250 H CA 1.821 57.863 56.048 -0.011 0.000 1.311 250 H CB -0.024 29.836 29.762 0.162 0.000 1.377 250 H HN 0.646 nan 8.280 nan 0.000 0.504 251 Q N -0.142 119.640 119.800 -0.030 0.000 2.297 251 Q HA -0.037 4.304 4.340 0.001 0.000 0.208 251 Q C 2.268 178.238 176.000 -0.050 0.000 0.981 251 Q CA 1.144 56.929 55.803 -0.029 0.000 0.876 251 Q CB -0.614 28.136 28.738 0.020 0.000 0.921 251 Q HN 0.609 nan 8.270 nan 0.000 0.446 252 A N -0.958 121.758 122.820 -0.173 0.000 1.943 252 A HA -0.038 4.283 4.320 0.001 0.000 0.213 252 A C 1.836 179.383 177.584 -0.061 0.000 1.181 252 A CA 0.330 52.252 52.037 -0.191 0.000 0.653 252 A CB -0.557 18.209 19.000 -0.391 0.000 0.833 252 A HN 0.367 nan 8.150 nan 0.000 0.451 253 Y N -0.202 120.087 120.300 -0.019 0.000 2.145 253 Y HA -0.219 4.332 4.550 0.001 0.000 0.286 253 Y C 2.181 178.011 175.900 -0.116 0.000 1.145 253 Y CA 0.600 58.705 58.100 0.008 0.000 1.148 253 Y CB -0.154 38.429 38.460 0.205 0.000 0.981 253 Y HN 0.196 nan 8.280 nan 0.000 0.507 254 L N -0.139 121.029 121.223 -0.091 0.000 2.079 254 L HA -0.248 4.093 4.340 0.001 0.000 0.210 254 L C 2.534 179.197 176.870 -0.346 0.000 1.081 254 L CA 1.843 56.592 54.840 -0.153 0.000 0.752 254 L CB -1.728 40.269 42.059 -0.103 0.000 0.896 254 L HN 0.193 nan 8.230 nan 0.000 0.433 255 A N -1.289 121.167 122.820 -0.608 0.000 1.897 255 A HA -0.098 4.223 4.320 0.001 0.000 0.215 255 A C 2.232 179.586 177.584 -0.384 0.000 1.181 255 A CA 1.000 52.393 52.037 -1.073 0.000 0.620 255 A CB -0.555 18.017 19.000 -0.713 0.000 0.821 255 A HN 0.279 nan 8.150 nan 0.000 0.443 256 L N -0.034 121.131 121.223 -0.097 0.000 2.017 256 L HA -0.150 4.191 4.340 0.001 0.000 0.208 256 L C 3.207 180.070 176.870 -0.012 0.000 1.073 256 L CA 2.310 57.158 54.840 0.014 0.000 0.745 256 L CB -1.316 40.829 42.059 0.142 0.000 0.894 256 L HN 0.516 nan 8.230 nan 0.000 0.432 257 R N -0.138 120.358 120.500 -0.006 0.000 2.094 257 R HA -0.111 4.229 4.340 0.001 0.000 0.239 257 R C 2.239 178.533 176.300 -0.011 0.000 1.137 257 R CA 1.897 58.001 56.100 0.006 0.000 0.943 257 R CB -2.014 28.298 30.300 0.020 0.000 0.850 257 R HN 0.503 nan 8.270 nan 0.000 0.433 258 A N -1.762 121.038 122.820 -0.032 0.000 2.225 258 A HA 0.154 4.475 4.320 0.001 0.000 0.215 258 A C 2.516 180.090 177.584 -0.016 0.000 1.164 258 A CA 1.720 53.766 52.037 0.014 0.000 0.710 258 A CB -1.196 17.876 19.000 0.120 0.000 0.780 258 A HN 1.303 nan 8.150 nan 0.000 0.473 259 W N -2.323 118.945 121.300 -0.054 0.000 2.872 259 W HA 0.408 5.068 4.660 0.001 0.000 0.266 259 W C 1.729 178.202 176.519 -0.077 0.000 1.276 259 W CA 0.546 57.843 57.345 -0.080 0.000 1.471 259 W CB -0.506 28.891 29.460 -0.105 0.000 1.071 259 W HN 1.244 nan 8.180 nan 0.000 0.619 260 G N -0.980 107.797 108.800 -0.038 0.000 2.211 260 G HA2 -0.047 3.913 3.960 0.001 0.000 0.201 260 G HA3 -0.047 3.913 3.960 0.001 0.000 0.201 260 G C 0.034 174.937 174.900 0.005 0.000 0.997 260 G CA -0.039 45.047 45.100 -0.023 0.000 0.652 260 G HN 0.419 nan 8.290 nan 0.000 0.500 261 L N 1.899 123.135 121.223 0.022 0.000 2.452 261 L HA 0.491 4.831 4.340 0.001 0.000 0.267 261 L C -1.786 175.122 176.870 0.064 0.000 1.188 261 L CA -2.141 52.742 54.840 0.072 0.000 0.821 261 L CB 0.025 42.154 42.059 0.117 0.000 1.102 261 L HN -0.035 nan 8.230 nan 0.000 0.470 262 P HA 0.224 nan 4.420 nan 0.000 0.282 262 P C -0.784 176.555 177.300 0.064 0.000 1.262 262 P CA -0.163 62.975 63.100 0.063 0.000 0.773 262 P CB 0.804 32.540 31.700 0.061 0.000 0.879 263 V N 1.701 121.639 119.914 0.040 0.000 2.554 263 V HA 0.340 4.460 4.120 0.001 0.000 0.258 263 V C 1.097 177.174 176.094 -0.028 0.000 0.919 263 V CA -0.064 62.220 62.300 -0.026 0.000 0.910 263 V CB 0.396 32.186 31.823 -0.054 0.000 1.100 263 V HN 0.592 nan 8.190 nan 0.000 0.491 264 S N 1.005 116.721 115.700 0.028 0.000 2.667 264 S HA 0.517 4.987 4.470 0.001 0.000 0.251 264 S C 0.842 175.511 174.600 0.115 0.000 1.075 264 S CA 0.397 58.651 58.200 0.090 0.000 1.130 264 S CB -0.155 63.139 63.200 0.157 0.000 0.795 264 S HN 0.914 nan 8.310 nan 0.000 0.462 265 E N 1.340 121.517 120.200 -0.039 0.000 1.985 265 E HA 0.130 4.480 4.350 0.001 0.000 0.268 265 E C -0.163 176.463 176.600 0.043 0.000 1.219 265 E CA -0.571 55.785 56.400 -0.073 0.000 0.942 265 E CB -1.282 28.254 29.700 -0.274 0.000 1.045 265 E HN 0.790 nan 8.360 nan 0.000 0.413 266 H N 2.622 121.631 119.070 -0.101 0.000 4.787 266 H HA 0.083 4.640 4.556 0.000 0.000 0.172 266 H C 1.600 176.945 175.328 0.029 0.000 1.110 266 H CA 0.178 56.221 56.048 -0.008 0.000 1.314 266 H CB -1.063 28.698 29.762 -0.001 0.000 1.491 266 H HN 0.858 nan 8.280 nan 0.000 0.894 267 T N 0.199 114.792 114.554 0.065 0.000 2.649 267 T HA 0.235 4.585 4.350 0.001 0.000 0.337 267 T C 1.197 175.931 174.700 0.057 0.000 1.070 267 T CA 0.880 62.994 62.100 0.023 0.000 1.052 267 T CB 0.156 68.959 68.868 -0.109 0.000 0.994 267 T HN 0.523 nan 8.240 nan 0.000 0.544 268 T N 1.529 116.108 114.554 0.042 0.000 4.242 268 T HA 0.458 4.808 4.350 0.001 0.000 0.288 268 T C 0.511 175.221 174.700 0.016 0.000 0.931 268 T CA -0.449 61.681 62.100 0.050 0.000 1.071 268 T CB -0.246 68.693 68.868 0.117 0.000 1.054 268 T HN 0.913 nan 8.240 nan 0.000 0.481 269 L N 2.079 123.290 121.223 -0.020 0.000 3.732 269 L HA 0.032 4.373 4.340 0.001 0.000 0.403 269 L C 0.527 177.365 176.870 -0.054 0.000 0.868 269 L CA 1.004 55.828 54.840 -0.027 0.000 0.876 269 L CB -1.884 40.154 42.059 -0.035 0.000 1.435 269 L HN 0.713 nan 8.230 nan 0.000 0.688 270 A N 4.670 127.477 122.820 -0.022 0.000 2.261 270 A HA 0.912 5.232 4.320 0.001 0.000 0.323 270 A C 0.120 177.618 177.584 -0.143 0.000 1.107 270 A CA -0.195 51.816 52.037 -0.043 0.000 0.883 270 A CB 1.193 20.220 19.000 0.045 0.000 1.251 270 A HN 0.731 nan 8.150 nan 0.000 0.502 271 T N -0.102 114.370 114.554 -0.137 0.000 2.956 271 T HA 0.642 4.992 4.350 0.001 0.000 0.312 271 T C -0.447 174.192 174.700 -0.102 0.000 1.151 271 T CA 0.839 62.817 62.100 -0.205 0.000 1.024 271 T CB 0.992 69.736 68.868 -0.207 0.000 1.140 271 T HN 2.123 nan 8.240 nan 0.000 0.473 272 D N 0.261 120.597 120.400 -0.107 0.000 10.873 272 D HA -0.111 4.529 4.640 0.001 0.000 0.355 272 D C 0.676 177.040 176.300 0.106 0.000 3.125 272 D CA 0.384 54.389 54.000 0.008 0.000 2.637 272 D CB -0.828 39.967 40.800 -0.009 0.000 1.188 272 D HN 0.813 nan 8.370 nan 0.000 0.939 273 L N 0.412 121.704 121.223 0.116 0.000 2.353 273 L HA 0.371 4.711 4.340 0.001 0.000 0.220 273 L C 2.893 179.793 176.870 0.050 0.000 1.133 273 L CA 3.326 58.226 54.840 0.100 0.000 0.798 273 L CB -0.782 41.307 42.059 0.050 0.000 0.922 273 L HN 1.257 nan 8.230 nan 0.000 0.445 274 A N -0.446 122.393 122.820 0.030 0.000 1.840 274 A HA 0.001 4.322 4.320 0.001 0.000 0.214 274 A C 2.390 179.976 177.584 0.004 0.000 1.198 274 A CA 1.241 53.282 52.037 0.007 0.000 0.608 274 A CB -1.606 17.392 19.000 -0.003 0.000 0.839 274 A HN 0.452 nan 8.150 nan 0.000 0.443 275 G N -0.171 108.633 108.800 0.006 0.000 2.547 275 G HA2 -0.289 3.672 3.960 0.001 0.000 0.221 275 G HA3 -0.289 3.672 3.960 0.001 0.000 0.221 275 G C 1.604 176.517 174.900 0.022 0.000 1.140 275 G CA 2.609 47.710 45.100 0.001 0.000 0.760 275 G HN 1.191 nan 8.290 nan 0.000 0.583 276 V N -2.017 117.928 119.914 0.051 0.000 2.725 276 V HA 0.292 4.412 4.120 0.001 0.000 0.247 276 V C 2.945 179.036 176.094 -0.004 0.000 1.058 276 V CA 1.620 63.951 62.300 0.051 0.000 1.080 276 V CB -0.897 30.977 31.823 0.086 0.000 0.713 276 V HN 0.482 nan 8.190 nan 0.000 0.465 277 R N 2.038 122.526 120.500 -0.020 0.000 2.133 277 R HA -0.250 4.090 4.340 0.001 0.000 0.247 277 R C 2.085 178.350 176.300 -0.059 0.000 1.151 277 R CA 2.580 58.643 56.100 -0.062 0.000 0.971 277 R CB -1.505 28.773 30.300 -0.037 0.000 0.866 277 R HN 0.951 nan 8.270 nan 0.000 0.447 278 E N -0.612 119.570 120.200 -0.030 0.000 2.016 278 E HA -0.031 4.320 4.350 0.001 0.000 0.190 278 E C 2.393 179.000 176.600 0.011 0.000 0.985 278 E CA 1.678 58.062 56.400 -0.026 0.000 0.802 278 E CB -0.670 29.001 29.700 -0.049 0.000 0.762 278 E HN 0.488 nan 8.360 nan 0.000 0.448 279 R N 0.906 121.432 120.500 0.043 0.000 2.127 279 R HA 0.056 4.396 4.340 0.001 0.000 0.238 279 R C 2.394 178.813 176.300 0.199 0.000 1.134 279 R CA 1.975 58.166 56.100 0.152 0.000 0.975 279 R CB -1.728 28.698 30.300 0.211 0.000 0.865 279 R HN 0.604 nan 8.270 nan 0.000 0.447 280 I N -0.037 120.566 120.570 0.055 0.000 3.752 280 I HA 0.508 4.679 4.170 0.001 0.000 0.313 280 I C 1.411 177.441 176.117 -0.146 0.000 1.304 280 I CA 1.400 62.653 61.300 -0.079 0.000 1.171 280 I CB -1.329 36.477 38.000 -0.323 0.000 1.038 280 I HN 0.698 nan 8.210 nan 0.000 0.427 281 D N -2.423 117.970 120.400 -0.011 0.000 2.430 281 D HA 0.106 4.746 4.640 0.001 0.000 0.289 281 D C 1.288 177.614 176.300 0.044 0.000 1.215 281 D CA 0.680 54.681 54.000 0.003 0.000 0.838 281 D CB -0.667 40.119 40.800 -0.023 0.000 1.290 281 D HN 0.757 nan 8.370 nan 0.000 0.521 282 Y N -1.334 118.885 120.300 -0.134 0.000 2.503 282 Y HA 0.279 4.829 4.550 0.000 0.000 0.277 282 Y C 0.479 176.178 175.900 -0.335 0.000 1.102 282 Y CA -0.105 57.828 58.100 -0.278 0.000 1.261 282 Y CB 0.412 38.618 38.460 -0.424 0.000 1.096 282 Y HN 0.153 nan 8.280 nan 0.000 0.546 283 W N 1.922 123.051 121.300 -0.285 0.000 1.694 283 W HA 0.373 5.034 4.660 0.001 0.000 0.425 283 W C 0.768 177.166 176.519 -0.202 0.000 0.615 283 W CA 0.175 57.298 57.345 -0.369 0.000 2.237 283 W CB 0.476 29.796 29.460 -0.233 0.000 1.478 283 W HN 0.285 nan 8.180 nan 0.000 0.427 284 G N -0.620 108.163 108.800 -0.028 0.000 2.652 284 G HA2 0.049 4.009 3.960 0.001 0.000 0.187 284 G HA3 0.049 4.009 3.960 0.001 0.000 0.187 284 G C 1.086 175.991 174.900 0.008 0.000 1.219 284 G CA 0.457 45.576 45.100 0.031 0.000 0.667 284 G HN 0.129 nan 8.290 nan 0.000 0.781 285 E N 0.167 120.359 120.200 -0.013 0.000 2.482 285 E HA 0.267 4.617 4.350 0.001 0.000 0.196 285 E C 1.385 177.958 176.600 -0.044 0.000 1.047 285 E CA 1.558 57.984 56.400 0.043 0.000 0.869 285 E CB -1.110 28.620 29.700 0.051 0.000 0.836 285 E HN 1.159 nan 8.360 nan 0.000 0.520 286 H N -0.339 118.545 119.070 -0.309 0.000 3.007 286 H HA 0.506 5.062 4.556 0.001 0.000 0.251 286 H C 1.327 176.301 175.328 -0.590 0.000 1.188 286 H CA 0.238 55.963 56.048 -0.537 0.000 1.017 286 H CB -0.129 29.371 29.762 -0.437 0.000 1.805 286 H HN 0.409 nan 8.280 nan 0.000 0.659 287 R N 0.164 120.425 120.500 -0.397 0.000 3.179 287 R HA 0.239 4.579 4.340 0.001 0.000 0.317 287 R C 0.037 176.283 176.300 -0.090 0.000 1.331 287 R CA 0.408 56.508 56.100 -0.001 0.000 1.184 287 R CB -1.083 29.314 30.300 0.161 0.000 1.408 287 R HN 0.652 nan 8.270 nan 0.000 0.598 288 H N -3.619 115.496 119.070 0.075 0.000 3.440 288 H HA 0.322 4.878 4.556 0.000 0.000 0.259 288 H C 1.561 176.918 175.328 0.048 0.000 1.120 288 H CA 0.284 56.355 56.048 0.037 0.000 1.191 288 H CB 0.058 29.836 29.762 0.027 0.000 1.537 288 H HN 0.310 nan 8.280 nan 0.000 0.547 289 E N 2.223 122.511 120.200 0.147 0.000 2.418 289 E HA 0.283 4.633 4.350 0.001 0.000 0.197 289 E C 1.255 177.931 176.600 0.126 0.000 1.026 289 E CA 0.743 57.246 56.400 0.172 0.000 0.862 289 E CB -1.161 28.627 29.700 0.146 0.000 0.799 289 E HN 0.702 nan 8.360 nan 0.000 0.518 290 V N 0.433 120.392 119.914 0.075 0.000 2.637 290 V HA 0.462 4.582 4.120 0.001 0.000 0.296 290 V C 1.357 177.468 176.094 0.027 0.000 1.046 290 V CA 0.817 63.126 62.300 0.015 0.000 1.066 290 V CB 0.127 31.863 31.823 -0.145 0.000 0.968 290 V HN 0.415 nan 8.190 nan 0.000 0.483 291 D N 2.031 122.466 120.400 0.059 0.000 2.348 291 D HA 0.246 4.887 4.640 0.001 0.000 0.216 291 D C 0.970 177.325 176.300 0.092 0.000 0.970 291 D CA 1.783 55.841 54.000 0.096 0.000 0.889 291 D CB -0.637 40.245 40.800 0.136 0.000 0.912 291 D HN 1.479 nan 8.370 nan 0.000 0.524 292 H N -0.981 118.080 119.070 -0.016 0.000 2.469 292 H HA 0.785 5.341 4.556 0.001 0.000 0.289 292 H C 0.057 175.261 175.328 -0.206 0.000 1.595 292 H CA 0.220 56.160 56.048 -0.181 0.000 1.536 292 H CB 0.352 29.821 29.762 -0.488 0.000 1.726 292 H HN 0.305 nan 8.280 nan 0.000 0.794 293 E N -0.190 119.810 120.200 -0.332 0.000 2.923 293 E HA 0.473 4.823 4.350 0.001 0.000 0.266 293 E C -1.084 175.348 176.600 -0.280 0.000 1.157 293 E CA -0.186 56.069 56.400 -0.240 0.000 0.795 293 E CB 0.126 29.715 29.700 -0.185 0.000 1.454 293 E HN 0.866 nan 8.360 nan 0.000 0.386 294 I N 1.835 122.231 120.570 -0.291 0.000 2.416 294 I HA 0.174 4.344 4.170 0.001 0.000 0.288 294 I C 0.798 176.793 176.117 -0.205 0.000 1.051 294 I CA -0.121 60.999 61.300 -0.300 0.000 1.375 294 I CB 0.983 38.739 38.000 -0.406 0.000 1.407 294 I HN 0.478 nan 8.210 nan 0.000 0.516 295 D N 2.786 123.078 120.400 -0.180 0.000 2.355 295 D HA 0.346 4.986 4.640 0.001 0.000 0.206 295 D C 0.762 177.001 176.300 -0.102 0.000 1.010 295 D CA 1.583 55.508 54.000 -0.126 0.000 0.875 295 D CB 0.957 41.685 40.800 -0.120 0.000 0.966 295 D HN 0.915 nan 8.370 nan 0.000 0.512 296 G N -0.923 107.807 108.800 -0.116 0.000 2.578 296 G HA2 0.457 4.417 3.960 0.001 0.000 0.302 296 G HA3 0.457 4.417 3.960 0.001 0.000 0.302 296 G C -1.702 173.155 174.900 -0.070 0.000 1.243 296 G CA -0.270 44.802 45.100 -0.047 0.000 0.843 296 G HN -0.031 nan 8.290 nan 0.000 0.486 297 V N -0.614 119.322 119.914 0.037 0.000 3.040 297 V HA 0.804 4.925 4.120 0.001 0.000 0.312 297 V C -0.792 175.324 176.094 0.038 0.000 1.115 297 V CA -0.667 61.632 62.300 -0.001 0.000 0.998 297 V CB 2.052 33.910 31.823 0.058 0.000 1.042 297 V HN 1.408 nan 8.190 nan 0.000 0.433 298 V N 3.221 123.137 119.914 0.003 0.000 2.524 298 V HA 0.891 5.011 4.120 0.001 0.000 0.297 298 V C -0.359 175.764 176.094 0.048 0.000 1.035 298 V CA -0.277 62.033 62.300 0.017 0.000 0.867 298 V CB 1.271 33.077 31.823 -0.030 0.000 1.004 298 V HN 1.147 nan 8.190 nan 0.000 0.426 299 V N 5.358 125.305 119.914 0.056 0.000 2.732 299 V HA 0.765 4.885 4.120 0.001 0.000 0.297 299 V C 0.167 176.331 176.094 0.116 0.000 1.060 299 V CA -0.328 62.019 62.300 0.078 0.000 1.038 299 V CB 1.273 33.110 31.823 0.022 0.000 1.003 299 V HN 0.937 nan 8.190 nan 0.000 0.481 300 K N 4.414 124.929 120.400 0.192 0.000 2.565 300 K HA 0.680 5.001 4.320 0.001 0.000 0.249 300 K C -0.710 176.072 176.600 0.303 0.000 0.958 300 K CA -0.631 55.837 56.287 0.302 0.000 0.806 300 K CB 1.801 34.506 32.500 0.342 0.000 1.194 300 K HN 1.036 nan 8.250 nan 0.000 0.434 301 V N 2.721 122.831 119.914 0.326 0.000 2.486 301 V HA -0.136 3.985 4.120 0.001 0.000 0.290 301 V C 1.052 177.199 176.094 0.088 0.000 0.991 301 V CA 0.696 63.156 62.300 0.266 0.000 1.142 301 V CB -0.084 31.847 31.823 0.180 0.000 0.926 301 V HN 0.821 nan 8.190 nan 0.000 0.472 302 D N 4.316 124.791 120.400 0.125 0.000 2.078 302 D HA -0.010 4.630 4.640 0.001 0.000 0.193 302 D C 1.224 177.480 176.300 -0.074 0.000 0.990 302 D CA 1.673 55.701 54.000 0.046 0.000 0.827 302 D CB 0.095 40.972 40.800 0.128 0.000 0.975 302 D HN 0.923 nan 8.370 nan 0.000 0.451 303 E N 0.487 120.635 120.200 -0.086 0.000 2.383 303 E HA 0.178 4.528 4.350 0.001 0.000 0.257 303 E C 1.476 177.949 176.600 -0.212 0.000 1.079 303 E CA 0.206 56.520 56.400 -0.144 0.000 0.934 303 E CB 0.084 29.689 29.700 -0.159 0.000 0.978 303 E HN 0.170 nan 8.360 nan 0.000 0.462 304 V N 2.445 122.216 119.914 -0.238 0.000 2.380 304 V HA -0.280 3.840 4.120 0.001 0.000 0.251 304 V C 2.839 178.785 176.094 -0.246 0.000 1.063 304 V CA 2.425 64.544 62.300 -0.302 0.000 1.055 304 V CB -0.774 30.893 31.823 -0.259 0.000 0.657 304 V HN 0.975 nan 8.190 nan 0.000 0.455 305 A N -1.188 121.526 122.820 -0.176 0.000 2.245 305 A HA -0.113 4.207 4.320 0.001 0.000 0.217 305 A C 2.061 179.570 177.584 -0.125 0.000 1.171 305 A CA 1.373 53.331 52.037 -0.131 0.000 0.688 305 A CB -0.268 18.669 19.000 -0.105 0.000 0.781 305 A HN 0.487 nan 8.150 nan 0.000 0.479 306 L N -2.307 118.819 121.223 -0.163 0.000 2.547 306 L HA 0.009 4.350 4.340 0.001 0.000 0.218 306 L C 2.387 179.150 176.870 -0.179 0.000 1.048 306 L CA 0.696 55.460 54.840 -0.127 0.000 0.859 306 L CB -0.837 41.170 42.059 -0.087 0.000 1.128 306 L HN 0.473 nan 8.230 nan 0.000 0.483 307 Q N 0.470 120.029 119.800 -0.402 0.000 2.170 307 Q HA -0.197 4.143 4.340 0.001 0.000 0.203 307 Q C 2.090 177.933 176.000 -0.262 0.000 0.976 307 Q CA 1.615 56.986 55.803 -0.721 0.000 0.858 307 Q CB -0.111 27.634 28.738 -1.654 0.000 0.907 307 Q HN 0.533 nan 8.270 nan 0.000 0.433 308 R N 0.472 120.855 120.500 -0.194 0.000 2.082 308 R HA -0.067 4.274 4.340 0.001 0.000 0.234 308 R C 2.094 178.386 176.300 -0.014 0.000 1.136 308 R CA 1.578 57.636 56.100 -0.071 0.000 0.935 308 R CB -0.958 29.296 30.300 -0.077 0.000 0.842 308 R HN 0.077 nan 8.270 nan 0.000 0.430 309 R N 1.925 122.410 120.500 -0.025 0.000 2.526 309 R HA 0.294 4.635 4.340 0.001 0.000 0.223 309 R C 0.271 176.595 176.300 0.038 0.000 1.250 309 R CA 0.730 56.833 56.100 0.006 0.000 1.227 309 R CB -1.170 29.128 30.300 -0.004 0.000 1.109 309 R HN 0.304 nan 8.270 nan 0.000 0.499 310 L N -0.164 121.101 121.223 0.071 0.000 2.439 310 L HA 0.551 4.891 4.340 0.001 0.000 0.270 310 L C 0.853 177.850 176.870 0.213 0.000 0.972 310 L CA -1.284 53.647 54.840 0.151 0.000 0.836 310 L CB 2.395 44.582 42.059 0.214 0.000 1.255 310 L HN 0.397 nan 8.230 nan 0.000 0.404 311 G N 1.426 110.314 108.800 0.146 0.000 2.732 311 G HA2 0.398 4.358 3.960 0.001 0.000 0.244 311 G HA3 0.398 4.358 3.960 0.001 0.000 0.244 311 G C -0.016 174.959 174.900 0.124 0.000 1.226 311 G CA 0.495 45.664 45.100 0.116 0.000 0.860 311 G HN 0.771 nan 8.290 nan 0.000 0.583 312 S N -0.154 115.585 115.700 0.065 0.000 2.496 312 S HA 0.590 5.060 4.470 0.001 0.000 0.221 312 S C 0.356 174.941 174.600 -0.025 0.000 1.260 312 S CA 0.041 58.239 58.200 -0.004 0.000 1.181 312 S CB 0.086 63.315 63.200 0.048 0.000 1.136 312 S HN 1.407 nan 8.310 nan 0.000 0.467 313 T N -0.857 113.669 114.554 -0.046 0.000 2.636 313 T HA 0.418 4.769 4.350 0.001 0.000 0.348 313 T C 1.375 176.048 174.700 -0.045 0.000 1.076 313 T CA 0.594 62.670 62.100 -0.040 0.000 1.064 313 T CB -0.008 68.832 68.868 -0.048 0.000 0.995 313 T HN 1.188 nan 8.240 nan 0.000 0.547 314 S N -0.132 115.546 115.700 -0.037 0.000 2.720 314 S HA 0.169 4.640 4.470 0.001 0.000 0.222 314 S C 1.753 176.324 174.600 -0.048 0.000 0.958 314 S CA 0.219 58.397 58.200 -0.037 0.000 0.943 314 S CB -0.456 62.728 63.200 -0.027 0.000 0.779 314 S HN 0.809 nan 8.310 nan 0.000 0.526 315 R N -0.864 119.601 120.500 -0.059 0.000 2.412 315 R HA 0.717 5.057 4.340 0.001 0.000 0.212 315 R C 0.451 176.697 176.300 -0.089 0.000 0.878 315 R CA 0.568 56.628 56.100 -0.067 0.000 1.022 315 R CB 0.253 30.517 30.300 -0.060 0.000 1.265 315 R HN 0.382 nan 8.270 nan 0.000 0.620 316 A N 0.542 123.295 122.820 -0.112 0.000 2.489 316 A HA 0.516 4.836 4.320 0.001 0.000 0.293 316 A C -3.004 174.446 177.584 -0.224 0.000 1.004 316 A CA -1.466 50.472 52.037 -0.164 0.000 0.626 316 A CB 0.561 19.464 19.000 -0.162 0.000 1.345 316 A HN -0.098 nan 8.150 nan 0.000 0.447 317 P HA 0.383 nan 4.420 nan 0.000 0.272 317 P C 0.063 177.092 177.300 -0.452 0.000 1.240 317 P CA -0.097 62.652 63.100 -0.584 0.000 0.791 317 P CB 0.466 31.368 31.700 -1.330 0.000 0.978 318 R N 0.616 120.909 120.500 -0.345 0.000 2.393 318 R HA 0.159 4.499 4.340 0.001 0.000 0.244 318 R C 0.150 176.447 176.300 -0.004 0.000 0.920 318 R CA 0.185 56.218 56.100 -0.113 0.000 1.076 318 R CB 0.200 30.508 30.300 0.014 0.000 1.119 318 R HN 0.699 nan 8.270 nan 0.000 0.524 319 W N -1.498 119.795 121.300 -0.011 0.000 2.300 319 W HA 0.587 5.248 4.660 0.000 0.000 0.366 319 W C -0.869 175.639 176.519 -0.019 0.000 0.913 319 W CA -0.796 56.541 57.345 -0.014 0.000 2.200 319 W CB 0.261 29.724 29.460 0.005 0.000 1.182 319 W HN -0.121 nan 8.180 nan 0.000 0.586 320 A N 1.497 124.271 122.820 -0.077 0.000 2.770 320 A HA 0.453 4.773 4.320 0.001 0.000 0.295 320 A C -0.126 177.395 177.584 -0.104 0.000 1.256 320 A CA -0.043 51.974 52.037 -0.034 0.000 0.870 320 A CB -0.980 17.983 19.000 -0.063 0.000 1.451 320 A HN 0.382 nan 8.150 nan 0.000 0.505 321 I N 0.022 120.554 120.570 -0.064 0.000 3.381 321 I HA 0.718 4.888 4.170 0.001 0.000 0.275 321 I C 0.819 176.917 176.117 -0.031 0.000 1.252 321 I CA -0.071 61.196 61.300 -0.056 0.000 1.292 321 I CB 0.391 38.373 38.000 -0.029 0.000 1.396 321 I HN 1.918 nan 8.210 nan 0.000 0.637 322 A N 2.035 124.842 122.820 -0.023 0.000 2.605 322 A HA 0.575 4.896 4.320 0.001 0.000 0.293 322 A C -0.699 176.899 177.584 0.022 0.000 1.216 322 A CA -0.389 51.641 52.037 -0.010 0.000 0.742 322 A CB -0.117 18.846 19.000 -0.061 0.000 1.170 322 A HN 1.276 nan 8.150 nan 0.000 0.443 323 Y N 1.867 122.138 120.300 -0.049 0.000 2.712 323 Y HA 0.324 4.874 4.550 0.001 0.000 0.333 323 Y C 0.654 176.525 175.900 -0.048 0.000 1.225 323 Y CA 1.922 60.000 58.100 -0.037 0.000 1.499 323 Y CB 0.507 38.959 38.460 -0.013 0.000 1.288 323 Y HN 0.766 nan 8.280 nan 0.000 0.575 324 K N 4.526 124.629 120.400 -0.495 0.000 2.545 324 K HA 0.619 4.939 4.320 0.001 0.000 0.252 324 K C -1.223 175.151 176.600 -0.377 0.000 0.948 324 K CA 0.062 56.161 56.287 -0.313 0.000 0.827 324 K CB -0.266 32.097 32.500 -0.228 0.000 1.128 324 K HN 0.894 nan 8.250 nan 0.000 0.429 325 Y N 2.917 123.117 120.300 -0.166 0.000 2.452 325 Y HA 0.530 5.080 4.550 0.001 0.000 0.348 325 Y C -1.950 173.904 175.900 -0.077 0.000 0.985 325 Y CA -3.174 54.877 58.100 -0.081 0.000 1.214 325 Y CB -0.179 38.308 38.460 0.045 0.000 1.136 325 Y HN 0.640 nan 8.280 nan 0.000 0.523 326 P HA 0.064 nan 4.420 nan 0.000 0.260 326 P C -1.748 175.531 177.300 -0.035 0.000 1.185 326 P CA -0.567 62.496 63.100 -0.062 0.000 0.763 326 P CB 0.732 32.398 31.700 -0.056 0.000 0.776 327 P HA -0.168 nan 4.420 nan 0.000 0.234 327 P C 0.008 177.301 177.300 -0.012 0.000 0.905 327 P CA 1.206 64.290 63.100 -0.026 0.000 1.088 327 P CB 0.155 31.838 31.700 -0.028 0.000 0.681 328 E N 0.000 120.194 120.200 -0.010 0.000 2.725 328 E HA 0.000 4.350 4.350 0.001 0.000 0.291 328 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 328 E CB 0.000 29.701 29.700 0.001 0.000 0.812 328 E HN 0.000 nan 8.360 nan 0.000 0.440