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 3kjx_1_B DATA FIRST_RESID 8 DATA SEQUENCE PLTLRDVSEA SGVSEXTVSR VLRNRGDVSD ATRARVLAAA KELGYVPNKI DATA SEQUENCE AGALASNRVN LVAVIIPSLS NXVFPEVLTG INQVLEDTEL QPVVGVTDYL DATA SEQUENCE PEKEEKVLYE XLSWRPSGVI IAGLEHSEAA RAXLDAAGIP VVEIXDSDGK DATA SEQUENCE PVDAXVGISH RRAGREXAQA ILKAGYRRIG FXGTKXPLDY RARKRFEGFT DATA SEQUENCE EVLGKNGVEI EDREFYSGGS ALAKGREXTQ AXLERSPDLD FLYYSNDXIA DATA SEQUENCE AGGLLYLLEQ GIDIPGQIGL AGFNNVELLQ GLPRKLATXD ACRLEIGRKA DATA SEQUENCE AEIIAKRLED PEAEIETRIT LEPKISYGDT LKR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.333 177.300 0.056 0.000 1.155 8 P CA 0.000 63.119 63.100 0.032 0.000 0.800 8 P CB 0.000 31.714 31.700 0.023 0.000 0.726 9 L N 1.509 122.787 121.223 0.091 0.000 2.452 9 L HA 0.613 4.955 4.340 0.004 0.000 0.267 9 L C 1.031 178.006 176.870 0.175 0.000 1.188 9 L CA 0.274 55.189 54.840 0.125 0.000 0.821 9 L CB 0.734 42.907 42.059 0.189 0.000 1.102 9 L HN 0.619 nan 8.230 nan 0.000 0.470 10 T N -1.875 112.707 114.554 0.047 0.000 2.831 10 T HA 0.333 4.686 4.350 0.004 0.000 0.287 10 T C 0.622 175.139 174.700 -0.304 0.000 1.070 10 T CA -0.874 61.216 62.100 -0.017 0.000 1.010 10 T CB 1.283 70.143 68.868 -0.014 0.000 1.264 10 T HN 0.264 nan 8.240 nan 0.000 0.532 11 L N 0.646 121.700 121.223 -0.282 0.000 2.079 11 L HA 0.107 4.449 4.340 0.004 0.000 0.210 11 L C 2.962 179.690 176.870 -0.236 0.000 1.081 11 L CA 1.668 56.300 54.840 -0.348 0.000 0.752 11 L CB -0.973 40.988 42.059 -0.164 0.000 0.896 11 L HN 0.800 nan 8.230 nan 0.000 0.433 12 R N -0.501 119.912 120.500 -0.145 0.000 2.117 12 R HA -0.198 4.144 4.340 0.004 0.000 0.243 12 R C 1.833 178.069 176.300 -0.107 0.000 1.143 12 R CA 1.905 57.946 56.100 -0.099 0.000 0.968 12 R CB -0.306 29.956 30.300 -0.063 0.000 0.863 12 R HN 0.455 nan 8.270 nan 0.000 0.444 13 D N -0.296 120.026 120.400 -0.130 0.000 2.117 13 D HA -0.120 4.523 4.640 0.004 0.000 0.198 13 D C 1.914 178.136 176.300 -0.129 0.000 0.982 13 D CA 1.461 55.396 54.000 -0.108 0.000 0.828 13 D CB 0.072 40.819 40.800 -0.088 0.000 0.967 13 D HN 0.152 nan 8.370 nan 0.000 0.464 14 V N 0.864 120.645 119.914 -0.221 0.000 2.427 14 V HA -0.181 3.942 4.120 0.004 0.000 0.248 14 V C 2.606 178.626 176.094 -0.123 0.000 1.051 14 V CA 1.523 63.706 62.300 -0.195 0.000 1.048 14 V CB -0.443 31.184 31.823 -0.327 0.000 0.666 14 V HN 0.145 nan 8.190 nan 0.000 0.456 15 S N 0.087 115.713 115.700 -0.124 0.000 2.348 15 S HA -0.238 4.234 4.470 0.004 0.000 0.221 15 S C 1.986 176.551 174.600 -0.058 0.000 1.033 15 S CA 1.950 60.102 58.200 -0.080 0.000 1.010 15 S CB -0.265 62.890 63.200 -0.075 0.000 0.891 15 S HN 0.732 nan 8.310 nan 0.000 0.442 16 E N 0.723 120.889 120.200 -0.057 0.000 2.153 16 E HA -0.064 4.288 4.350 0.004 0.000 0.194 16 E C 2.202 178.782 176.600 -0.034 0.000 0.988 16 E CA 1.045 57.421 56.400 -0.040 0.000 0.811 16 E CB -0.251 29.426 29.700 -0.037 0.000 0.746 16 E HN 0.642 nan 8.360 nan 0.000 0.466 17 A N 0.743 123.539 122.820 -0.039 0.000 2.123 17 A HA -0.008 4.314 4.320 0.004 0.000 0.214 17 A C 2.127 179.696 177.584 -0.025 0.000 1.152 17 A CA 0.970 52.990 52.037 -0.028 0.000 0.728 17 A CB 0.032 19.016 19.000 -0.027 0.000 0.814 17 A HN 0.167 nan 8.150 nan 0.000 0.464 18 S N -1.734 113.947 115.700 -0.032 0.000 2.470 18 S HA 0.332 4.804 4.470 0.004 0.000 0.222 18 S C 1.481 176.068 174.600 -0.022 0.000 1.024 18 S CA 1.447 59.631 58.200 -0.026 0.000 0.931 18 S CB -0.135 63.045 63.200 -0.033 0.000 0.791 18 S HN 1.702 nan 8.310 nan 0.000 0.513 19 G N 0.509 109.295 108.800 -0.024 0.000 2.176 19 G HA2 -0.224 3.738 3.960 0.004 0.000 0.253 19 G HA3 -0.224 3.738 3.960 0.004 0.000 0.253 19 G C 0.253 175.141 174.900 -0.020 0.000 0.979 19 G CA 0.490 45.578 45.100 -0.019 0.000 0.641 19 G HN 1.511 nan 8.290 nan 0.000 0.530 20 V N -1.257 118.643 119.914 -0.024 0.000 3.019 20 V HA 0.948 5.071 4.120 0.004 0.000 0.317 20 V C 0.685 176.762 176.094 -0.028 0.000 1.094 20 V CA 0.033 62.320 62.300 -0.022 0.000 1.000 20 V CB 1.631 33.443 31.823 -0.020 0.000 1.060 20 V HN 1.504 nan 8.190 nan 0.000 0.443 21 S N 1.111 116.797 115.700 -0.024 0.000 2.572 21 S HA 0.311 4.784 4.470 0.004 0.000 0.279 21 S C 0.138 174.719 174.600 -0.032 0.000 1.341 21 S CA -0.331 57.853 58.200 -0.026 0.000 1.043 21 S CB 0.102 63.291 63.200 -0.019 0.000 0.887 21 S HN 0.898 nan 8.310 nan 0.000 0.516 25 V N 1.852 121.753 119.914 -0.022 0.000 2.332 25 V HA -0.170 3.952 4.120 0.004 0.000 0.248 25 V C 2.610 178.700 176.094 -0.007 0.000 1.055 25 V CA 2.604 64.888 62.300 -0.026 0.000 1.038 25 V CB -0.578 31.207 31.823 -0.063 0.000 0.651 25 V HN 0.564 nan 8.190 nan 0.000 0.450 26 S N -0.588 115.108 115.700 -0.007 0.000 2.368 26 S HA -0.211 4.261 4.470 0.004 0.000 0.225 26 S C 2.165 176.774 174.600 0.014 0.000 1.030 26 S CA 1.613 59.819 58.200 0.011 0.000 0.999 26 S CB -0.230 62.974 63.200 0.006 0.000 0.844 26 S HN 0.570 nan 8.310 nan 0.000 0.459 27 R N 0.025 120.529 120.500 0.007 0.000 2.115 27 R HA -0.005 4.337 4.340 0.004 0.000 0.230 27 R C 2.227 178.533 176.300 0.010 0.000 1.111 27 R CA 1.350 57.454 56.100 0.007 0.000 0.976 27 R CB -0.481 29.820 30.300 0.003 0.000 0.870 27 R HN 0.317 nan 8.270 nan 0.000 0.445 28 V N 1.070 120.991 119.914 0.010 0.000 2.270 28 V HA -0.219 3.903 4.120 0.004 0.000 0.245 28 V C 2.105 178.213 176.094 0.022 0.000 1.043 28 V CA 1.494 63.802 62.300 0.013 0.000 1.014 28 V CB -0.338 31.492 31.823 0.011 0.000 0.645 28 V HN 0.142 nan 8.190 nan 0.000 0.447 29 L N -0.290 120.954 121.223 0.034 0.000 1.988 29 L HA -0.049 4.293 4.340 0.004 0.000 0.207 29 L C 2.433 179.324 176.870 0.034 0.000 1.071 29 L CA 1.767 56.637 54.840 0.049 0.000 0.744 29 L CB -1.134 40.979 42.059 0.090 0.000 0.893 29 L HN 0.174 nan 8.230 nan 0.000 0.433 30 R N 0.241 120.759 120.500 0.030 0.000 2.357 30 R HA -0.068 4.275 4.340 0.004 0.000 0.202 30 R C 0.345 176.653 176.300 0.014 0.000 1.047 30 R CA 0.049 56.162 56.100 0.020 0.000 1.034 30 R CB -1.224 29.087 30.300 0.018 0.000 0.875 30 R HN 0.434 nan 8.270 nan 0.000 0.473 31 N N 1.002 119.710 118.700 0.014 0.000 2.688 31 N HA -0.234 4.508 4.740 0.004 0.000 0.258 31 N C 0.581 176.096 175.510 0.007 0.000 1.016 31 N CA 0.682 53.738 53.050 0.010 0.000 0.747 31 N CB -0.447 38.045 38.487 0.008 0.000 0.895 31 N HN 0.421 nan 8.380 nan 0.000 0.543 32 R N -0.806 119.698 120.500 0.007 0.000 2.342 32 R HA 0.141 4.483 4.340 0.004 0.000 0.204 32 R C 1.316 177.618 176.300 0.004 0.000 0.882 32 R CA 0.681 56.784 56.100 0.005 0.000 1.041 32 R CB -0.016 30.288 30.300 0.006 0.000 1.188 32 R HN 0.224 nan 8.270 nan 0.000 0.598 33 G N 0.495 109.297 108.800 0.004 0.000 2.485 33 G HA2 -0.054 3.909 3.960 0.004 0.000 0.260 33 G HA3 -0.054 3.909 3.960 0.004 0.000 0.260 33 G C -0.105 174.796 174.900 0.002 0.000 1.459 33 G CA 0.316 45.418 45.100 0.002 0.000 1.060 33 G HN 0.436 nan 8.290 nan 0.000 0.546 34 D N -1.664 118.737 120.400 0.001 0.000 2.620 34 D HA 0.057 4.700 4.640 0.004 0.000 0.260 34 D C 0.388 176.688 176.300 0.001 0.000 1.367 34 D CA -0.379 53.621 54.000 0.001 0.000 0.805 34 D CB -0.302 40.498 40.800 0.001 0.000 1.096 34 D HN 0.134 nan 8.370 nan 0.000 0.488 35 V N 2.183 122.097 119.914 0.001 0.000 2.720 35 V HA 0.068 4.191 4.120 0.004 0.000 0.307 35 V C 1.398 177.493 176.094 0.000 0.000 1.071 35 V CA -0.006 62.294 62.300 0.000 0.000 1.199 35 V CB 0.407 32.230 31.823 0.000 0.000 0.900 35 V HN 0.454 nan 8.190 nan 0.000 0.494 36 S N 2.314 118.014 115.700 -0.000 0.000 2.576 36 S HA 0.038 4.510 4.470 0.004 0.000 0.272 36 S C 0.572 175.173 174.600 0.001 0.000 1.352 36 S CA -0.125 58.075 58.200 0.000 0.000 1.021 36 S CB 0.432 63.632 63.200 -0.001 0.000 0.887 36 S HN 0.747 nan 8.310 nan 0.000 0.542 37 D N 1.129 121.530 120.400 0.001 0.000 2.312 37 D HA 0.130 4.772 4.640 0.004 0.000 0.211 37 D C 1.992 178.292 176.300 0.001 0.000 0.964 37 D CA 1.170 55.171 54.000 0.002 0.000 0.877 37 D CB -0.282 40.519 40.800 0.002 0.000 0.924 37 D HN 0.661 nan 8.370 nan 0.000 0.515 38 A N -0.016 122.804 122.820 0.000 0.000 1.872 38 A HA -0.140 4.182 4.320 0.004 0.000 0.214 38 A C 2.277 179.860 177.584 -0.001 0.000 1.187 38 A CA 1.889 53.925 52.037 -0.000 0.000 0.614 38 A CB -0.896 18.104 19.000 -0.001 0.000 0.826 38 A HN 0.289 nan 8.150 nan 0.000 0.442 39 T N -1.775 112.778 114.554 -0.001 0.000 2.978 39 T HA -0.038 4.315 4.350 0.004 0.000 0.262 39 T C 2.011 176.710 174.700 -0.001 0.000 1.063 39 T CA 1.058 63.157 62.100 -0.002 0.000 1.140 39 T CB -0.292 68.573 68.868 -0.004 0.000 0.886 39 T HN 0.453 nan 8.240 nan 0.000 0.470 40 R N 0.236 120.737 120.500 0.001 0.000 2.120 40 R HA 0.079 4.421 4.340 0.004 0.000 0.234 40 R C 2.678 178.981 176.300 0.005 0.000 1.123 40 R CA 1.302 57.404 56.100 0.004 0.000 0.975 40 R CB -0.376 29.927 30.300 0.004 0.000 0.866 40 R HN 0.494 nan 8.270 nan 0.000 0.446 41 A N 0.435 123.258 122.820 0.004 0.000 1.970 41 A HA -0.084 4.238 4.320 0.004 0.000 0.216 41 A C 2.047 179.634 177.584 0.004 0.000 1.170 41 A CA 0.673 52.713 52.037 0.005 0.000 0.645 41 A CB -0.263 18.739 19.000 0.003 0.000 0.816 41 A HN 0.157 nan 8.150 nan 0.000 0.447 42 R N -0.299 120.202 120.500 0.001 0.000 2.092 42 R HA -0.075 4.267 4.340 0.004 0.000 0.231 42 R C 1.932 178.231 176.300 -0.001 0.000 1.119 42 R CA 1.595 57.694 56.100 -0.001 0.000 0.970 42 R CB -0.271 30.027 30.300 -0.003 0.000 0.864 42 R HN 0.353 nan 8.270 nan 0.000 0.440 43 V N 1.284 121.197 119.914 -0.001 0.000 2.270 43 V HA -0.242 3.880 4.120 0.004 0.000 0.245 43 V C 2.369 178.470 176.094 0.012 0.000 1.043 43 V CA 1.596 63.895 62.300 -0.001 0.000 1.014 43 V CB -0.400 31.422 31.823 -0.002 0.000 0.645 43 V HN 0.317 nan 8.190 nan 0.000 0.447 44 L N 0.175 121.409 121.223 0.018 0.000 2.079 44 L HA -0.186 4.156 4.340 0.004 0.000 0.210 44 L C 2.700 179.585 176.870 0.026 0.000 1.081 44 L CA 1.607 56.464 54.840 0.028 0.000 0.752 44 L CB -0.770 41.302 42.059 0.022 0.000 0.896 44 L HN 0.376 nan 8.230 nan 0.000 0.433 45 A N -0.163 122.667 122.820 0.016 0.000 1.933 45 A HA -0.135 4.187 4.320 0.004 0.000 0.218 45 A C 2.501 180.094 177.584 0.015 0.000 1.175 45 A CA 1.658 53.703 52.037 0.013 0.000 0.628 45 A CB -0.592 18.413 19.000 0.008 0.000 0.814 45 A HN 0.407 nan 8.150 nan 0.000 0.444 46 A N -0.252 122.575 122.820 0.012 0.000 1.929 46 A HA 0.266 4.588 4.320 0.004 0.000 0.216 46 A C 2.460 180.059 177.584 0.025 0.000 1.176 46 A CA 1.700 53.742 52.037 0.009 0.000 0.628 46 A CB -0.886 18.110 19.000 -0.007 0.000 0.816 46 A HN 0.987 nan 8.150 nan 0.000 0.444 47 A N 0.099 122.946 122.820 0.046 0.000 1.933 47 A HA -0.180 4.142 4.320 0.004 0.000 0.218 47 A C 2.119 179.761 177.584 0.097 0.000 1.175 47 A CA 2.003 54.105 52.037 0.107 0.000 0.628 47 A CB -0.421 18.676 19.000 0.162 0.000 0.814 47 A HN 0.565 nan 8.150 nan 0.000 0.444 48 K N 0.386 120.820 120.400 0.057 0.000 2.155 48 K HA -0.185 4.137 4.320 0.004 0.000 0.203 48 K C 1.970 178.589 176.600 0.031 0.000 1.052 48 K CA 1.515 57.825 56.287 0.038 0.000 0.948 48 K CB -0.182 32.333 32.500 0.024 0.000 0.728 48 K HN 0.756 nan 8.250 nan 0.000 0.448 49 E N 0.625 120.842 120.200 0.027 0.000 2.072 49 E HA -0.187 4.165 4.350 0.004 0.000 0.190 49 E C 2.025 178.641 176.600 0.026 0.000 0.982 49 E CA 0.916 57.328 56.400 0.020 0.000 0.803 49 E CB -0.360 29.348 29.700 0.013 0.000 0.755 49 E HN 0.279 nan 8.360 nan 0.000 0.453 50 L N 0.096 121.342 121.223 0.038 0.000 2.072 50 L HA 0.083 4.425 4.340 0.004 0.000 0.205 50 L C 1.606 178.513 176.870 0.062 0.000 1.079 50 L CA 1.026 55.896 54.840 0.049 0.000 0.752 50 L CB -0.291 41.803 42.059 0.059 0.000 0.906 50 L HN 0.588 nan 8.230 nan 0.000 0.436 51 G N -1.452 107.392 108.800 0.073 0.000 2.145 51 G HA2 -0.306 3.657 3.960 0.004 0.000 0.176 51 G HA3 -0.306 3.657 3.960 0.004 0.000 0.176 51 G C -0.217 174.725 174.900 0.069 0.000 1.013 51 G CA -0.478 44.652 45.100 0.050 0.000 0.689 51 G HN 0.183 nan 8.290 nan 0.000 0.506 52 Y N 0.811 121.103 120.300 -0.013 0.000 2.335 52 Y HA 0.538 5.091 4.550 0.004 0.000 0.331 52 Y C 0.137 176.028 175.900 -0.016 0.000 1.094 52 Y CA -0.574 57.517 58.100 -0.014 0.000 1.253 52 Y CB 1.363 39.816 38.460 -0.013 0.000 1.203 52 Y HN 0.170 nan 8.280 nan 0.000 0.508 53 V N 9.199 128.651 119.914 -0.770 0.000 2.378 53 V HA 0.325 4.447 4.120 0.004 0.000 0.288 53 V C -2.091 173.525 176.094 -0.797 0.000 1.016 53 V CA -1.901 60.065 62.300 -0.556 0.000 0.840 53 V CB 1.348 32.984 31.823 -0.312 0.000 0.994 53 V HN 0.750 nan 8.190 nan 0.000 0.431 54 P HA 0.043 nan 4.420 nan 0.000 0.267 54 P C -0.348 176.858 177.300 -0.157 0.000 1.205 54 P CA -0.161 62.811 63.100 -0.213 0.000 0.765 54 P CB 0.614 32.310 31.700 -0.006 0.000 0.828 55 N N 3.519 122.161 118.700 -0.096 0.000 2.427 55 N HA -0.029 4.713 4.740 0.004 0.000 0.269 55 N C 0.207 175.691 175.510 -0.043 0.000 1.235 55 N CA 0.285 53.293 53.050 -0.071 0.000 0.934 55 N CB 0.275 38.743 38.487 -0.032 0.000 1.121 55 N HN 0.321 nan 8.380 nan 0.000 0.480 56 K N 3.614 123.982 120.400 -0.054 0.000 2.437 56 K HA 0.172 4.495 4.320 0.004 0.000 0.205 56 K C 0.440 177.021 176.600 -0.031 0.000 1.026 56 K CA 0.014 56.279 56.287 -0.036 0.000 1.153 56 K CB 0.077 32.553 32.500 -0.039 0.000 0.863 56 K HN 0.635 nan 8.250 nan 0.000 0.502 57 I N -2.594 117.955 120.570 -0.035 0.000 3.004 57 I HA 0.385 4.558 4.170 0.004 0.000 0.328 57 I C 0.412 176.519 176.117 -0.016 0.000 1.296 57 I CA -0.413 60.869 61.300 -0.029 0.000 1.005 57 I CB 0.886 38.858 38.000 -0.048 0.000 1.928 57 I HN -0.172 nan 8.210 nan 0.000 0.545 58 A N 2.262 125.076 122.820 -0.009 0.000 2.465 58 A HA 0.645 4.967 4.320 0.004 0.000 0.255 58 A C 0.948 178.532 177.584 0.000 0.000 1.274 58 A CA -0.088 51.948 52.037 -0.003 0.000 0.920 58 A CB -0.126 18.874 19.000 0.001 0.000 1.033 58 A HN 0.635 nan 8.150 nan 0.000 0.516 59 G N -0.071 108.729 108.800 0.000 0.000 2.368 59 G HA2 0.563 4.525 3.960 0.004 0.000 0.320 59 G HA3 0.563 4.525 3.960 0.004 0.000 0.320 59 G C -0.165 174.738 174.900 0.005 0.000 1.158 59 G CA 0.257 45.359 45.100 0.002 0.000 0.912 59 G HN 0.588 nan 8.290 nan 0.000 0.456 60 A N 2.242 125.064 122.820 0.004 0.000 2.304 60 A HA 0.761 5.083 4.320 0.004 0.000 0.301 60 A C 0.802 178.387 177.584 0.002 0.000 1.132 60 A CA -0.442 51.598 52.037 0.004 0.000 0.819 60 A CB 0.416 19.418 19.000 0.004 0.000 1.094 60 A HN 1.069 nan 8.150 nan 0.000 0.492 61 L N 0.235 121.458 121.223 -0.000 0.000 6.281 61 L HA -0.266 4.077 4.340 0.004 0.000 0.054 61 L C 1.500 178.366 176.870 -0.006 0.000 1.615 61 L CA 2.065 56.901 54.840 -0.006 0.000 1.845 61 L CB -1.371 40.684 42.059 -0.008 0.000 2.530 61 L HN 1.197 nan 8.230 nan 0.000 0.970 62 A N -0.611 122.203 122.820 -0.009 0.000 2.531 62 A HA 0.410 4.732 4.320 0.004 0.000 0.236 62 A C 1.016 178.598 177.584 -0.004 0.000 1.062 62 A CA 1.493 53.525 52.037 -0.008 0.000 0.760 62 A CB 0.140 19.134 19.000 -0.009 0.000 0.995 62 A HN 2.021 nan 8.150 nan 0.000 0.501 63 S N 0.724 116.422 115.700 -0.004 0.000 1.409 63 S HA -0.189 4.284 4.470 0.004 0.000 0.248 63 S C -0.025 174.575 174.600 -0.000 0.000 0.706 63 S CA 0.805 59.004 58.200 -0.002 0.000 1.163 63 S CB -2.005 61.194 63.200 -0.001 0.000 1.314 63 S HN 1.024 nan 8.310 nan 0.000 0.500 64 N N 2.813 121.513 118.700 0.000 0.000 2.558 64 N HA 0.678 5.420 4.740 0.004 0.000 0.242 64 N C -0.642 174.870 175.510 0.004 0.000 0.979 64 N CA -0.508 52.543 53.050 0.002 0.000 0.931 64 N CB 1.259 39.748 38.487 0.002 0.000 1.122 64 N HN 0.600 nan 8.380 nan 0.000 0.508 65 R N 0.297 120.800 120.500 0.005 0.000 2.854 65 R HA 0.632 4.975 4.340 0.004 0.000 0.271 65 R C -0.726 175.581 176.300 0.011 0.000 0.996 65 R CA -1.030 55.077 56.100 0.010 0.000 0.961 65 R CB 1.535 31.839 30.300 0.007 0.000 1.182 65 R HN 0.118 nan 8.270 nan 0.000 0.479 66 V N 2.066 121.993 119.914 0.021 0.000 2.953 66 V HA 0.085 4.207 4.120 0.004 0.000 0.304 66 V C 0.369 176.472 176.094 0.015 0.000 1.073 66 V CA -0.696 61.612 62.300 0.014 0.000 1.064 66 V CB 1.254 33.088 31.823 0.019 0.000 1.047 66 V HN 0.968 nan 8.190 nan 0.000 0.478 67 N N 5.352 124.055 118.700 0.005 0.000 2.683 67 N HA 0.030 4.772 4.740 0.004 0.000 0.256 67 N C -0.447 175.071 175.510 0.012 0.000 1.270 67 N CA 0.022 53.076 53.050 0.005 0.000 0.954 67 N CB -0.088 38.397 38.487 -0.002 0.000 1.289 67 N HN 0.605 nan 8.380 nan 0.000 0.508 68 L N 0.061 121.300 121.223 0.027 0.000 2.309 68 L HA 0.458 4.801 4.340 0.004 0.000 0.282 68 L C -0.928 175.967 176.870 0.042 0.000 1.036 68 L CA -0.807 54.060 54.840 0.044 0.000 0.806 68 L CB 1.565 43.674 42.059 0.085 0.000 1.220 68 L HN -0.158 nan 8.230 nan 0.000 0.429 69 V N 5.133 125.068 119.914 0.036 0.000 2.334 69 V HA 0.448 4.570 4.120 0.004 0.000 0.281 69 V C 0.411 176.522 176.094 0.028 0.000 1.016 69 V CA -0.601 61.714 62.300 0.025 0.000 0.832 69 V CB 1.266 33.100 31.823 0.018 0.000 0.999 69 V HN 0.882 nan 8.190 nan 0.000 0.439 70 A N 5.347 128.177 122.820 0.017 0.000 2.404 70 A HA 0.586 4.909 4.320 0.004 0.000 0.273 70 A C -0.218 177.357 177.584 -0.016 0.000 1.144 70 A CA -0.136 51.903 52.037 0.003 0.000 0.806 70 A CB 0.310 19.290 19.000 -0.034 0.000 1.080 70 A HN 0.693 nan 8.150 nan 0.000 0.509 71 V N 5.566 125.471 119.914 -0.015 0.000 2.293 71 V HA 0.269 4.391 4.120 0.004 0.000 0.275 71 V C -0.207 175.846 176.094 -0.068 0.000 1.021 71 V CA -0.010 62.273 62.300 -0.029 0.000 0.815 71 V CB 0.595 32.412 31.823 -0.009 0.000 1.025 71 V HN 0.732 nan 8.190 nan 0.000 0.448 72 I N 7.113 127.627 120.570 -0.094 0.000 2.328 72 I HA 0.553 4.726 4.170 0.004 0.000 0.287 72 I C -0.092 175.896 176.117 -0.216 0.000 1.012 72 I CA -0.272 60.947 61.300 -0.135 0.000 1.195 72 I CB 1.001 38.931 38.000 -0.116 0.000 1.350 72 I HN 0.590 nan 8.210 nan 0.000 0.464 73 I N 4.748 125.125 120.570 -0.323 0.000 3.145 73 I HA 0.590 4.763 4.170 0.004 0.000 0.313 73 I C -2.298 173.486 176.117 -0.554 0.000 1.122 73 I CA -2.075 58.858 61.300 -0.612 0.000 0.987 73 I CB 2.425 39.852 38.000 -0.955 0.000 1.236 73 I HN 0.158 nan 8.210 nan 0.000 0.453 74 P HA 0.025 nan 4.420 nan 0.000 0.222 74 P C 0.446 177.371 177.300 -0.625 0.000 1.157 74 P CA 0.705 63.355 63.100 -0.749 0.000 0.816 74 P CB 0.591 31.532 31.700 -1.265 0.000 0.813 75 S N -1.503 113.929 115.700 -0.446 0.000 2.565 75 S HA 0.494 4.966 4.470 0.004 0.000 0.269 75 S C -0.507 174.099 174.600 0.010 0.000 1.153 75 S CA -0.652 57.464 58.200 -0.139 0.000 0.835 75 S CB 0.662 63.870 63.200 0.014 0.000 1.122 75 S HN -0.090 nan 8.310 nan 0.000 0.462 76 L N 2.247 123.496 121.223 0.044 0.000 3.086 76 L HA 0.320 4.663 4.340 0.004 0.000 0.274 76 L C 0.990 177.909 176.870 0.082 0.000 1.184 76 L CA 0.032 54.919 54.840 0.078 0.000 1.002 76 L CB 0.757 42.837 42.059 0.037 0.000 1.383 76 L HN 0.600 nan 8.230 nan 0.000 0.582 77 S N -0.340 115.413 115.700 0.088 0.000 2.535 77 S HA 0.096 4.568 4.470 0.004 0.000 0.214 77 S C 0.574 175.228 174.600 0.091 0.000 0.980 77 S CA -0.310 57.938 58.200 0.080 0.000 0.907 77 S CB -0.200 63.046 63.200 0.076 0.000 0.790 77 S HN 0.489 nan 8.310 nan 0.000 0.510 81 F N 1.433 121.397 119.950 0.023 0.000 2.365 81 F HA 0.070 4.599 4.527 0.004 0.000 0.300 81 F C -0.464 175.339 175.800 0.006 0.000 1.090 81 F CA 1.445 59.452 58.000 0.013 0.000 1.408 81 F CB -1.593 37.407 39.000 -0.001 0.000 1.060 81 F HN 0.306 nan 8.300 nan 0.000 0.534 82 P HA -0.179 nan 4.420 nan 0.000 0.218 82 P C 1.435 178.770 177.300 0.059 0.000 1.149 82 P CA 1.310 64.463 63.100 0.089 0.000 0.817 82 P CB 0.112 31.846 31.700 0.057 0.000 0.785 83 E N -0.502 119.716 120.200 0.030 0.000 2.107 83 E HA -0.099 4.254 4.350 0.004 0.000 0.191 83 E C 1.828 178.440 176.600 0.020 0.000 0.982 83 E CA 0.809 57.212 56.400 0.006 0.000 0.809 83 E CB -1.074 28.608 29.700 -0.031 0.000 0.756 83 E HN -0.102 nan 8.360 nan 0.000 0.459 84 V N 0.778 120.715 119.914 0.039 0.000 2.295 84 V HA -0.233 3.889 4.120 0.004 0.000 0.246 84 V C 2.372 178.517 176.094 0.085 0.000 1.049 84 V CA 1.649 63.993 62.300 0.074 0.000 1.024 84 V CB -0.598 31.328 31.823 0.172 0.000 0.648 84 V HN 0.323 nan 8.190 nan 0.000 0.447 85 L N 0.065 121.349 121.223 0.102 0.000 2.079 85 L HA -0.171 4.171 4.340 0.004 0.000 0.210 85 L C 2.446 179.344 176.870 0.047 0.000 1.081 85 L CA 2.434 57.319 54.840 0.074 0.000 0.752 85 L CB -1.134 40.969 42.059 0.073 0.000 0.896 85 L HN 0.366 nan 8.230 nan 0.000 0.433 86 T N -0.694 113.883 114.554 0.038 0.000 2.684 86 T HA -0.136 4.217 4.350 0.004 0.000 0.267 86 T C 1.692 176.405 174.700 0.022 0.000 1.036 86 T CA 1.365 63.479 62.100 0.024 0.000 1.148 86 T CB -0.865 68.012 68.868 0.016 0.000 0.863 86 T HN 0.588 nan 8.240 nan 0.000 0.436 87 G N 1.018 109.832 108.800 0.024 0.000 2.422 87 G HA2 -0.135 3.827 3.960 0.004 0.000 0.218 87 G HA3 -0.135 3.827 3.960 0.004 0.000 0.218 87 G C 1.552 176.468 174.900 0.025 0.000 1.146 87 G CA 0.473 45.586 45.100 0.022 0.000 0.769 87 G HN 0.483 nan 8.290 nan 0.000 0.547 88 I N 0.614 121.204 120.570 0.033 0.000 2.179 88 I HA -0.196 3.976 4.170 0.004 0.000 0.242 88 I C 2.604 178.735 176.117 0.024 0.000 1.088 88 I CA 1.248 62.567 61.300 0.032 0.000 1.357 88 I CB -0.353 37.670 38.000 0.039 0.000 1.051 88 I HN 0.209 nan 8.210 nan 0.000 0.409 89 N N 0.145 118.859 118.700 0.023 0.000 2.104 89 N HA -0.237 4.506 4.740 0.004 0.000 0.190 89 N C 1.848 177.366 175.510 0.013 0.000 1.024 89 N CA 1.114 54.175 53.050 0.017 0.000 0.853 89 N CB -0.038 38.459 38.487 0.017 0.000 1.008 89 N HN 0.389 nan 8.380 nan 0.000 0.424 90 Q N 0.145 119.953 119.800 0.013 0.000 2.096 90 Q HA -0.136 4.206 4.340 0.004 0.000 0.204 90 Q C 2.087 178.093 176.000 0.010 0.000 0.982 90 Q CA 1.253 57.062 55.803 0.010 0.000 0.850 90 Q CB -0.040 28.703 28.738 0.010 0.000 0.901 90 Q HN 0.260 nan 8.270 nan 0.000 0.422 91 V N 0.848 120.769 119.914 0.012 0.000 2.453 91 V HA -0.171 3.951 4.120 0.004 0.000 0.247 91 V C 1.963 178.063 176.094 0.010 0.000 1.048 91 V CA 1.264 63.570 62.300 0.011 0.000 1.049 91 V CB -0.293 31.538 31.823 0.014 0.000 0.672 91 V HN 0.346 nan 8.190 nan 0.000 0.457 92 L N -0.453 120.777 121.223 0.011 0.000 2.554 92 L HA 0.016 4.358 4.340 0.004 0.000 0.226 92 L C 2.470 179.345 176.870 0.007 0.000 1.137 92 L CA 0.456 55.302 54.840 0.010 0.000 0.863 92 L CB -0.526 41.540 42.059 0.011 0.000 0.985 92 L HN 0.337 nan 8.230 nan 0.000 0.451 93 E N 0.986 121.190 120.200 0.007 0.000 2.097 93 E HA -0.241 4.112 4.350 0.004 0.000 0.196 93 E C 1.436 178.039 176.600 0.004 0.000 1.000 93 E CA 1.822 58.225 56.400 0.005 0.000 0.804 93 E CB -0.057 29.646 29.700 0.005 0.000 0.740 93 E HN 0.607 nan 8.360 nan 0.000 0.454 94 D N 0.204 120.607 120.400 0.004 0.000 2.077 94 D HA -0.090 4.552 4.640 0.004 0.000 0.196 94 D C 1.307 177.609 176.300 0.003 0.000 0.986 94 D CA 1.601 55.603 54.000 0.004 0.000 0.829 94 D CB -0.513 40.289 40.800 0.004 0.000 0.983 94 D HN 0.219 nan 8.370 nan 0.000 0.453 95 T N -1.020 113.536 114.554 0.004 0.000 2.595 95 T HA -0.085 4.268 4.350 0.004 0.000 0.339 95 T C 0.961 175.662 174.700 0.002 0.000 1.059 95 T CA -0.180 61.923 62.100 0.004 0.000 1.035 95 T CB 0.762 69.633 68.868 0.005 0.000 1.003 95 T HN 0.134 nan 8.240 nan 0.000 0.540 96 E N -0.656 119.544 120.200 0.001 0.000 2.463 96 E HA 0.224 4.576 4.350 0.004 0.000 0.193 96 E C -0.025 176.575 176.600 -0.001 0.000 1.041 96 E CA -0.298 56.101 56.400 -0.001 0.000 0.879 96 E CB -0.070 29.629 29.700 -0.001 0.000 0.997 96 E HN 0.566 nan 8.360 nan 0.000 0.478 97 L N 1.511 122.735 121.223 0.002 0.000 2.395 97 L HA 0.282 4.624 4.340 0.004 0.000 0.269 97 L C -0.054 176.819 176.870 0.004 0.000 1.133 97 L CA -0.427 54.416 54.840 0.004 0.000 0.812 97 L CB 1.076 43.139 42.059 0.007 0.000 1.125 97 L HN -0.001 nan 8.230 nan 0.000 0.452 98 Q N 4.779 124.582 119.800 0.006 0.000 2.347 98 Q HA 0.383 4.725 4.340 0.004 0.000 0.265 98 Q C -2.609 173.400 176.000 0.014 0.000 1.024 98 Q CA -1.859 53.947 55.803 0.006 0.000 0.731 98 Q CB 1.801 30.538 28.738 -0.002 0.000 1.245 98 Q HN 0.167 nan 8.270 nan 0.000 0.472 99 P HA 0.177 nan 4.420 nan 0.000 0.275 99 P C -0.897 176.417 177.300 0.024 0.000 1.227 99 P CA -0.252 62.860 63.100 0.021 0.000 0.781 99 P CB 1.438 33.150 31.700 0.020 0.000 0.906 100 V N 3.366 123.300 119.914 0.034 0.000 2.760 100 V HA 0.253 4.375 4.120 0.004 0.000 0.309 100 V C -0.019 176.096 176.094 0.036 0.000 1.077 100 V CA -0.781 61.545 62.300 0.043 0.000 0.910 100 V CB 2.658 34.526 31.823 0.074 0.000 1.008 100 V HN 0.276 nan 8.190 nan 0.000 0.424 101 V N 2.944 122.873 119.914 0.025 0.000 2.547 101 V HA 0.866 4.988 4.120 0.004 0.000 0.299 101 V C 0.554 176.647 176.094 -0.002 0.000 1.040 101 V CA -0.231 62.069 62.300 0.000 0.000 0.913 101 V CB 1.821 33.638 31.823 -0.010 0.000 0.992 101 V HN 0.996 nan 8.190 nan 0.000 0.449 102 G N 2.650 111.428 108.800 -0.037 0.000 2.609 102 G HA2 0.596 4.559 3.960 0.004 0.000 0.308 102 G HA3 0.596 4.559 3.960 0.004 0.000 0.308 102 G C -1.173 173.672 174.900 -0.092 0.000 1.369 102 G CA -0.447 44.626 45.100 -0.045 0.000 0.958 102 G HN 0.523 nan 8.290 nan 0.000 0.499 103 V N 1.744 121.608 119.914 -0.083 0.000 2.509 103 V HA 0.439 4.561 4.120 0.004 0.000 0.284 103 V C 1.376 177.403 176.094 -0.112 0.000 1.047 103 V CA 0.333 62.562 62.300 -0.119 0.000 0.952 103 V CB 1.534 33.306 31.823 -0.084 0.000 0.988 103 V HN 0.977 nan 8.190 nan 0.000 0.469 104 T N -1.816 112.643 114.554 -0.158 0.000 3.010 104 T HA 0.107 4.459 4.350 0.004 0.000 0.257 104 T C 0.534 175.182 174.700 -0.088 0.000 1.020 104 T CA 0.317 62.348 62.100 -0.115 0.000 0.938 104 T CB -0.064 68.732 68.868 -0.120 0.000 1.049 104 T HN 0.661 nan 8.240 nan 0.000 0.522 105 D N 0.794 121.120 120.400 -0.122 0.000 3.039 105 D HA -0.251 4.392 4.640 0.004 0.000 0.222 105 D C -0.033 176.349 176.300 0.138 0.000 1.179 105 D CA 1.345 55.338 54.000 -0.012 0.000 0.880 105 D CB -1.781 39.043 40.800 0.041 0.000 1.115 105 D HN 0.647 nan 8.370 nan 0.000 0.416 106 Y N -3.895 116.402 120.300 -0.004 0.000 4.936 106 Y HA -0.305 4.248 4.550 0.004 0.000 0.260 106 Y C 0.839 176.756 175.900 0.027 0.000 0.928 106 Y CA 0.709 58.820 58.100 0.018 0.000 1.869 106 Y CB -1.706 36.770 38.460 0.027 0.000 1.344 106 Y HN 0.250 nan 8.280 nan 0.000 0.521 107 L N 2.160 123.459 121.223 0.128 0.000 2.281 107 L HA 0.201 4.543 4.340 0.004 0.000 0.285 107 L C -1.219 175.685 176.870 0.058 0.000 1.074 107 L CA -1.800 53.092 54.840 0.087 0.000 0.817 107 L CB 0.755 42.847 42.059 0.054 0.000 1.168 107 L HN -0.256 nan 8.230 nan 0.000 0.434 108 P HA -0.227 nan 4.420 nan 0.000 0.214 108 P C 1.312 178.626 177.300 0.025 0.000 1.163 108 P CA 1.223 64.350 63.100 0.044 0.000 0.889 108 P CB 0.126 31.855 31.700 0.048 0.000 0.790 109 E N 0.661 120.873 120.200 0.019 0.000 2.097 109 E HA -0.278 4.074 4.350 0.004 0.000 0.196 109 E C 2.026 178.621 176.600 -0.007 0.000 1.000 109 E CA 1.462 57.863 56.400 0.002 0.000 0.804 109 E CB -0.811 28.890 29.700 0.001 0.000 0.740 109 E HN 0.241 nan 8.360 nan 0.000 0.454 110 K N 1.181 121.580 120.400 -0.002 0.000 2.116 110 K HA -0.158 4.165 4.320 0.004 0.000 0.203 110 K C 2.268 178.855 176.600 -0.022 0.000 1.052 110 K CA 1.181 57.460 56.287 -0.012 0.000 0.952 110 K CB 0.044 32.539 32.500 -0.008 0.000 0.729 110 K HN 0.194 nan 8.250 nan 0.000 0.446 111 E N 0.863 121.055 120.200 -0.015 0.000 2.118 111 E HA -0.263 4.089 4.350 0.004 0.000 0.195 111 E C 1.837 178.421 176.600 -0.028 0.000 0.992 111 E CA 1.374 57.760 56.400 -0.024 0.000 0.804 111 E CB 0.058 29.763 29.700 0.008 0.000 0.741 111 E HN 0.387 nan 8.360 nan 0.000 0.458 112 E N 0.518 120.709 120.200 -0.015 0.000 2.072 112 E HA -0.226 4.126 4.350 0.004 0.000 0.191 112 E C 2.157 178.753 176.600 -0.008 0.000 0.985 112 E CA 1.010 57.402 56.400 -0.013 0.000 0.801 112 E CB -0.007 29.684 29.700 -0.015 0.000 0.750 112 E HN 0.061 nan 8.360 nan 0.000 0.452 113 K N 0.588 120.974 120.400 -0.024 0.000 2.025 113 K HA -0.113 4.209 4.320 0.004 0.000 0.207 113 K C 2.060 178.651 176.600 -0.015 0.000 1.049 113 K CA 1.304 57.577 56.287 -0.022 0.000 0.933 113 K CB -0.133 32.346 32.500 -0.034 0.000 0.714 113 K HN 0.093 nan 8.250 nan 0.000 0.438 114 V N 1.987 121.872 119.914 -0.048 0.000 2.295 114 V HA -0.245 3.877 4.120 0.004 0.000 0.246 114 V C 2.473 178.478 176.094 -0.148 0.000 1.049 114 V CA 1.477 63.720 62.300 -0.095 0.000 1.024 114 V CB -0.465 31.307 31.823 -0.085 0.000 0.648 114 V HN 0.326 nan 8.190 nan 0.000 0.447 115 L N -0.604 120.554 121.223 -0.108 0.000 2.083 115 L HA -0.187 4.155 4.340 0.004 0.000 0.209 115 L C 2.249 179.028 176.870 -0.152 0.000 1.083 115 L CA 2.078 56.837 54.840 -0.135 0.000 0.752 115 L CB -0.929 41.068 42.059 -0.103 0.000 0.899 115 L HN 0.457 nan 8.230 nan 0.000 0.433 116 Y N 0.522 120.703 120.300 -0.198 0.000 2.114 116 Y HA -0.136 4.417 4.550 0.004 0.000 0.284 116 Y C 1.627 177.349 175.900 -0.296 0.000 1.143 116 Y CA 1.195 59.177 58.100 -0.195 0.000 1.135 116 Y CB -0.148 38.229 38.460 -0.139 0.000 0.980 116 Y HN 0.211 nan 8.280 nan 0.000 0.499 120 S N -0.804 114.601 115.700 -0.491 0.000 2.527 120 S HA -0.034 4.438 4.470 0.004 0.000 0.222 120 S C 0.994 175.588 174.600 -0.009 0.000 0.985 120 S CA 0.053 58.064 58.200 -0.316 0.000 0.921 120 S CB -0.249 62.733 63.200 -0.364 0.000 0.772 120 S HN 0.487 nan 8.310 nan 0.000 0.529 121 W N 1.934 123.171 121.300 -0.106 0.000 3.290 121 W HA 0.494 5.156 4.660 0.004 0.000 0.287 121 W C 0.301 176.781 176.519 -0.065 0.000 1.288 121 W CA -1.033 56.269 57.345 -0.071 0.000 1.725 121 W CB -0.819 28.607 29.460 -0.058 0.000 1.103 121 W HN 0.159 nan 8.180 nan 0.000 0.670 122 R N -0.250 120.306 120.500 0.094 0.000 3.079 122 R HA -0.174 4.168 4.340 0.004 0.000 0.254 122 R C -2.496 173.834 176.300 0.051 0.000 0.900 122 R CA 0.493 56.615 56.100 0.036 0.000 0.641 122 R CB -2.449 27.869 30.300 0.029 0.000 1.307 122 R HN 0.145 nan 8.270 nan 0.000 0.477 123 P HA 0.109 nan 4.420 nan 0.000 0.274 123 P C 0.271 177.581 177.300 0.017 0.000 1.260 123 P CA -0.307 62.821 63.100 0.046 0.000 0.793 123 P CB 0.634 32.357 31.700 0.038 0.000 1.048 124 S N -1.410 114.300 115.700 0.016 0.000 2.524 124 S HA 0.324 4.797 4.470 0.004 0.000 0.216 124 S C 0.852 175.452 174.600 0.001 0.000 0.987 124 S CA 0.427 58.632 58.200 0.007 0.000 0.909 124 S CB -0.072 63.133 63.200 0.009 0.000 0.781 124 S HN 0.865 nan 8.310 nan 0.000 0.521 125 G N 0.134 108.934 108.800 -0.001 0.000 2.547 125 G HA2 0.521 4.484 3.960 0.004 0.000 0.291 125 G HA3 0.521 4.484 3.960 0.004 0.000 0.291 125 G C -1.997 172.895 174.900 -0.013 0.000 1.471 125 G CA -0.475 44.621 45.100 -0.007 0.000 0.798 125 G HN 0.041 nan 8.290 nan 0.000 0.504 126 V N 0.724 120.625 119.914 -0.022 0.000 2.760 126 V HA 0.598 4.721 4.120 0.004 0.000 0.309 126 V C -0.542 175.538 176.094 -0.024 0.000 1.077 126 V CA -0.587 61.693 62.300 -0.033 0.000 0.910 126 V CB 1.863 33.649 31.823 -0.061 0.000 1.008 126 V HN 0.684 nan 8.190 nan 0.000 0.424 127 I N 5.599 126.157 120.570 -0.020 0.000 2.439 127 I HA 0.571 4.743 4.170 0.004 0.000 0.283 127 I C -0.854 175.251 176.117 -0.019 0.000 1.023 127 I CA -0.327 60.971 61.300 -0.003 0.000 1.100 127 I CB 1.839 39.848 38.000 0.016 0.000 1.238 127 I HN 0.499 nan 8.210 nan 0.000 0.445 128 I N 5.190 125.754 120.570 -0.011 0.000 2.533 128 I HA 0.616 4.789 4.170 0.004 0.000 0.290 128 I C 0.050 176.194 176.117 0.046 0.000 1.056 128 I CA -0.522 60.766 61.300 -0.020 0.000 1.057 128 I CB 1.753 39.713 38.000 -0.065 0.000 1.240 128 I HN 0.661 nan 8.210 nan 0.000 0.423 129 A N 5.565 128.393 122.820 0.014 0.000 2.454 129 A HA 0.643 4.965 4.320 0.004 0.000 0.260 129 A C 0.548 178.201 177.584 0.115 0.000 1.106 129 A CA 0.829 52.913 52.037 0.079 0.000 0.780 129 A CB -0.533 18.442 19.000 -0.041 0.000 1.044 129 A HN 1.538 nan 8.150 nan 0.000 0.498 130 G N 0.308 109.185 108.800 0.128 0.000 2.710 130 G HA2 -0.048 3.915 3.960 0.004 0.000 0.668 130 G HA3 -0.048 3.915 3.960 0.004 0.000 0.668 130 G C -0.013 174.869 174.900 -0.029 0.000 1.320 130 G CA -0.191 44.932 45.100 0.037 0.000 0.860 130 G HN 1.183 nan 8.290 nan 0.000 0.538 131 L N -0.400 120.707 121.223 -0.193 0.000 2.858 131 L HA 0.344 4.687 4.340 0.004 0.000 0.251 131 L C 0.411 176.951 176.870 -0.549 0.000 1.149 131 L CA 0.070 54.770 54.840 -0.233 0.000 0.955 131 L CB 0.508 42.522 42.059 -0.076 0.000 1.289 131 L HN 0.433 nan 8.230 nan 0.000 0.542 132 E N 0.974 120.711 120.200 -0.772 0.000 2.109 132 E HA 0.408 4.760 4.350 0.004 0.000 0.278 132 E C -0.768 175.315 176.600 -0.861 0.000 0.954 132 E CA -0.121 55.813 56.400 -0.776 0.000 0.779 132 E CB 0.714 29.774 29.700 -1.066 0.000 1.093 132 E HN 0.049 nan 8.360 nan 0.000 0.401 133 H N -0.075 118.901 119.070 -0.155 0.000 2.895 133 H HA 0.358 4.916 4.556 0.004 0.000 0.373 133 H C 0.062 175.347 175.328 -0.072 0.000 1.174 133 H CA -0.900 55.089 56.048 -0.100 0.000 1.144 133 H CB 1.535 31.255 29.762 -0.071 0.000 1.793 133 H HN 0.560 nan 8.280 nan 0.000 0.551 134 S N 0.835 116.581 115.700 0.076 0.000 2.598 134 S HA -0.034 4.438 4.470 0.004 0.000 0.256 134 S C 1.170 175.792 174.600 0.037 0.000 1.350 134 S CA -0.355 57.867 58.200 0.035 0.000 0.984 134 S CB 0.957 64.171 63.200 0.023 0.000 0.930 134 S HN 0.583 nan 8.310 nan 0.000 0.577 135 E N 1.361 121.573 120.200 0.020 0.000 2.023 135 E HA -0.148 4.204 4.350 0.004 0.000 0.196 135 E C 2.478 179.086 176.600 0.013 0.000 1.003 135 E CA 1.790 58.200 56.400 0.016 0.000 0.809 135 E CB -1.371 28.334 29.700 0.009 0.000 0.755 135 E HN 0.809 nan 8.360 nan 0.000 0.449 136 A N 1.613 124.438 122.820 0.007 0.000 1.902 136 A HA -0.048 4.274 4.320 0.004 0.000 0.217 136 A C 2.462 180.048 177.584 0.003 0.000 1.181 136 A CA 2.267 54.307 52.037 0.005 0.000 0.623 136 A CB -0.727 18.273 19.000 -0.001 0.000 0.818 136 A HN 0.273 nan 8.150 nan 0.000 0.443 137 A N 0.029 122.850 122.820 0.001 0.000 1.908 137 A HA -0.231 4.091 4.320 0.004 0.000 0.218 137 A C 2.260 179.805 177.584 -0.065 0.000 1.181 137 A CA 2.022 54.042 52.037 -0.027 0.000 0.627 137 A CB -0.534 18.460 19.000 -0.009 0.000 0.818 137 A HN 0.609 nan 8.150 nan 0.000 0.445 138 R N -0.179 120.312 120.500 -0.016 0.000 2.092 138 R HA 0.077 4.419 4.340 0.004 0.000 0.231 138 R C 1.316 177.599 176.300 -0.028 0.000 1.119 138 R CA 0.965 57.054 56.100 -0.018 0.000 0.970 138 R CB -0.465 29.867 30.300 0.053 0.000 0.864 138 R HN 0.489 nan 8.270 nan 0.000 0.440 142 D N 0.995 121.367 120.400 -0.047 0.000 2.346 142 D HA 0.160 4.802 4.640 0.004 0.000 0.206 142 D C 1.759 178.043 176.300 -0.025 0.000 1.001 142 D CA 1.171 55.154 54.000 -0.029 0.000 0.871 142 D CB 0.654 41.444 40.800 -0.017 0.000 0.943 142 D HN 0.320 nan 8.370 nan 0.000 0.518 143 A N 0.120 122.923 122.820 -0.029 0.000 2.081 143 A HA 0.468 4.790 4.320 0.004 0.000 0.214 143 A C 1.384 178.949 177.584 -0.032 0.000 1.158 143 A CA 0.554 52.575 52.037 -0.025 0.000 0.724 143 A CB -0.345 18.642 19.000 -0.022 0.000 0.826 143 A HN 0.223 nan 8.150 nan 0.000 0.463 144 A N -0.065 122.729 122.820 -0.043 0.000 2.511 144 A HA 0.432 4.754 4.320 0.004 0.000 0.242 144 A C 1.163 178.727 177.584 -0.033 0.000 1.069 144 A CA 0.327 52.337 52.037 -0.046 0.000 0.763 144 A CB -0.001 18.964 19.000 -0.058 0.000 1.001 144 A HN 0.796 nan 8.150 nan 0.000 0.498 145 G N 1.500 110.282 108.800 -0.029 0.000 3.518 145 G HA2 0.434 4.397 3.960 0.004 0.000 0.273 145 G HA3 0.434 4.397 3.960 0.004 0.000 0.273 145 G C 0.315 175.204 174.900 -0.017 0.000 1.199 145 G CA 0.331 45.419 45.100 -0.020 0.000 0.899 145 G HN 0.901 nan 8.290 nan 0.000 0.533 146 I N -3.868 116.689 120.570 -0.022 0.000 2.957 146 I HA 0.648 4.820 4.170 0.004 0.000 0.310 146 I C -2.849 173.258 176.117 -0.017 0.000 1.063 146 I CA -3.351 57.938 61.300 -0.018 0.000 1.033 146 I CB 1.941 39.929 38.000 -0.020 0.000 1.230 146 I HN -0.298 nan 8.210 nan 0.000 0.447 147 P HA 0.199 nan 4.420 nan 0.000 0.267 147 P C -0.932 176.360 177.300 -0.013 0.000 1.209 147 P CA 0.008 63.104 63.100 -0.008 0.000 0.763 147 P CB 0.853 32.551 31.700 -0.002 0.000 0.816 148 V N 5.393 125.299 119.914 -0.014 0.000 2.444 148 V HA 0.310 4.432 4.120 0.004 0.000 0.294 148 V C -0.061 176.029 176.094 -0.006 0.000 1.022 148 V CA -0.578 61.709 62.300 -0.021 0.000 0.850 148 V CB 2.208 34.008 31.823 -0.038 0.000 0.992 148 V HN 0.189 nan 8.190 nan 0.000 0.426 149 V N 4.522 124.436 119.914 0.001 0.000 2.448 149 V HA 0.452 4.574 4.120 0.004 0.000 0.295 149 V C -0.146 175.968 176.094 0.034 0.000 1.025 149 V CA -0.743 61.569 62.300 0.021 0.000 0.859 149 V CB 1.833 33.673 31.823 0.028 0.000 0.988 149 V HN 0.893 nan 8.190 nan 0.000 0.431 150 E N 4.842 125.075 120.200 0.055 0.000 2.174 150 E HA 0.587 4.940 4.350 0.004 0.000 0.282 150 E C -0.470 176.190 176.600 0.101 0.000 0.992 150 E CA -0.364 56.089 56.400 0.089 0.000 0.803 150 E CB 1.953 31.727 29.700 0.123 0.000 1.090 150 E HN 0.722 nan 8.360 nan 0.000 0.396 154 S N 1.880 117.675 115.700 0.159 0.000 2.559 154 S HA 0.166 4.638 4.470 0.004 0.000 0.226 154 S C 0.879 175.529 174.600 0.084 0.000 1.000 154 S CA -0.132 58.127 58.200 0.098 0.000 0.948 154 S CB 0.280 63.523 63.200 0.071 0.000 0.870 154 S HN 0.338 nan 8.310 nan 0.000 0.497 155 D N 3.040 123.503 120.400 0.105 0.000 2.120 155 D HA 0.081 4.724 4.640 0.004 0.000 0.216 155 D C 1.696 178.031 176.300 0.057 0.000 0.999 155 D CA 1.547 55.596 54.000 0.082 0.000 0.903 155 D CB -1.229 39.632 40.800 0.101 0.000 1.104 155 D HN 0.477 nan 8.370 nan 0.000 0.466 156 G N 0.344 109.173 108.800 0.047 0.000 2.196 156 G HA2 -0.090 3.873 3.960 0.004 0.000 0.448 156 G HA3 -0.090 3.873 3.960 0.004 0.000 0.448 156 G C -0.027 174.891 174.900 0.030 0.000 1.369 156 G CA 0.026 45.144 45.100 0.029 0.000 1.136 156 G HN 0.178 nan 8.290 nan 0.000 0.607 157 K N 1.316 121.730 120.400 0.024 0.000 2.244 157 K HA 0.368 4.690 4.320 0.004 0.000 0.260 157 K C -2.261 174.360 176.600 0.035 0.000 0.951 157 K CA -1.376 54.928 56.287 0.028 0.000 0.826 157 K CB 2.205 34.718 32.500 0.023 0.000 1.108 157 K HN 0.330 nan 8.250 nan 0.000 0.433 158 P HA 0.133 nan 4.420 nan 0.000 0.278 158 P C 0.533 177.857 177.300 0.040 0.000 1.258 158 P CA -0.535 62.595 63.100 0.049 0.000 0.811 158 P CB 1.237 32.965 31.700 0.047 0.000 1.063 159 V N -0.050 119.888 119.914 0.041 0.000 2.379 159 V HA -0.060 4.062 4.120 0.004 0.000 0.243 159 V C 1.495 177.596 176.094 0.011 0.000 1.035 159 V CA 2.277 64.589 62.300 0.021 0.000 1.035 159 V CB -0.752 31.072 31.823 0.002 0.000 0.673 159 V HN 0.692 nan 8.190 nan 0.000 0.457 160 D N -1.547 118.860 120.400 0.012 0.000 2.906 160 D HA 0.380 5.022 4.640 0.004 0.000 0.162 160 D C 0.659 176.968 176.300 0.016 0.000 1.360 160 D CA 0.604 54.609 54.000 0.009 0.000 1.565 160 D CB 0.399 41.198 40.800 -0.001 0.000 1.429 160 D HN 0.238 nan 8.370 nan 0.000 0.185 164 G N 3.622 112.468 108.800 0.076 0.000 2.341 164 G HA2 0.767 4.729 3.960 0.004 0.000 0.299 164 G HA3 0.767 4.729 3.960 0.004 0.000 0.299 164 G C -1.639 173.299 174.900 0.063 0.000 1.274 164 G CA 0.018 45.176 45.100 0.096 0.000 0.853 164 G HN 1.433 nan 8.290 nan 0.000 0.493 165 I N -2.111 118.486 120.570 0.046 0.000 2.957 165 I HA 0.846 5.019 4.170 0.004 0.000 0.310 165 I C -0.079 176.004 176.117 -0.058 0.000 1.063 165 I CA -1.001 60.282 61.300 -0.027 0.000 1.033 165 I CB 2.381 40.334 38.000 -0.079 0.000 1.230 165 I HN 0.566 nan 8.210 nan 0.000 0.447 166 S N 2.028 117.699 115.700 -0.048 0.000 2.416 166 S HA 0.291 4.763 4.470 0.004 0.000 0.287 166 S C 0.798 175.349 174.600 -0.082 0.000 1.139 166 S CA -0.355 57.842 58.200 -0.005 0.000 1.058 166 S CB -0.109 63.102 63.200 0.018 0.000 0.967 166 S HN 0.738 nan 8.310 nan 0.000 0.495 167 H N 4.761 123.845 119.070 0.022 0.000 2.495 167 H HA 0.044 4.603 4.556 0.004 0.000 0.287 167 H C 1.932 177.244 175.328 -0.025 0.000 1.033 167 H CA 0.962 56.988 56.048 -0.037 0.000 1.307 167 H CB 0.284 30.009 29.762 -0.063 0.000 1.401 167 H HN 0.631 nan 8.280 nan 0.000 0.555 168 R N 0.675 121.231 120.500 0.093 0.000 2.075 168 R HA -0.088 4.254 4.340 0.004 0.000 0.232 168 R C 2.505 178.825 176.300 0.033 0.000 1.126 168 R CA 0.932 57.067 56.100 0.058 0.000 0.963 168 R CB -0.116 30.213 30.300 0.049 0.000 0.858 168 R HN 0.209 nan 8.270 nan 0.000 0.435 169 R N 1.029 121.543 120.500 0.022 0.000 2.083 169 R HA -0.151 4.191 4.340 0.004 0.000 0.237 169 R C 2.182 178.497 176.300 0.024 0.000 1.137 169 R CA 1.660 57.770 56.100 0.016 0.000 0.951 169 R CB -0.356 29.951 30.300 0.011 0.000 0.851 169 R HN 0.211 nan 8.270 nan 0.000 0.434 170 A N 0.467 123.297 122.820 0.016 0.000 1.884 170 A HA -0.170 4.152 4.320 0.004 0.000 0.219 170 A C 2.455 180.085 177.584 0.076 0.000 1.197 170 A CA 2.097 54.162 52.037 0.046 0.000 0.637 170 A CB -1.635 17.346 19.000 -0.032 0.000 0.827 170 A HN 0.633 nan 8.150 nan 0.000 0.450 171 G N -1.154 107.693 108.800 0.079 0.000 2.418 171 G HA2 -0.213 3.749 3.960 0.004 0.000 0.217 171 G HA3 -0.213 3.749 3.960 0.004 0.000 0.217 171 G C 1.751 176.728 174.900 0.128 0.000 1.158 171 G CA 0.864 46.056 45.100 0.153 0.000 0.771 171 G HN 0.561 nan 8.290 nan 0.000 0.545 172 R N 0.255 120.785 120.500 0.051 0.000 2.081 172 R HA 0.004 4.346 4.340 0.004 0.000 0.235 172 R C 0.940 177.238 176.300 -0.002 0.000 1.131 172 R CA 0.706 56.806 56.100 -0.000 0.000 0.960 172 R CB -0.166 30.127 30.300 -0.011 0.000 0.856 172 R HN 0.327 nan 8.270 nan 0.000 0.436 176 Q N 0.535 120.288 119.800 -0.079 0.000 2.061 176 Q HA -0.134 4.208 4.340 0.004 0.000 0.204 176 Q C 2.308 178.300 176.000 -0.014 0.000 0.984 176 Q CA 2.092 57.868 55.803 -0.045 0.000 0.846 176 Q CB -0.508 28.222 28.738 -0.014 0.000 0.902 176 Q HN 0.819 nan 8.270 nan 0.000 0.421 177 A N 0.618 123.453 122.820 0.025 0.000 1.930 177 A HA -0.114 4.208 4.320 0.004 0.000 0.217 177 A C 2.168 179.776 177.584 0.041 0.000 1.175 177 A CA 0.883 52.976 52.037 0.093 0.000 0.627 177 A CB -0.543 18.596 19.000 0.232 0.000 0.815 177 A HN 0.283 nan 8.150 nan 0.000 0.443 178 I N -0.454 120.069 120.570 -0.078 0.000 2.133 178 I HA -0.246 3.926 4.170 0.004 0.000 0.238 178 I C 2.401 178.513 176.117 -0.008 0.000 1.074 178 I CA 1.184 62.372 61.300 -0.187 0.000 1.342 178 I CB -0.416 37.305 38.000 -0.464 0.000 1.053 178 I HN 0.283 nan 8.210 nan 0.000 0.404 179 L N 0.688 121.873 121.223 -0.063 0.000 2.012 179 L HA -0.276 4.066 4.340 0.004 0.000 0.210 179 L C 2.646 179.507 176.870 -0.016 0.000 1.073 179 L CA 1.602 56.417 54.840 -0.040 0.000 0.748 179 L CB -0.683 41.328 42.059 -0.081 0.000 0.891 179 L HN 0.236 nan 8.230 nan 0.000 0.431 180 K N 0.530 120.922 120.400 -0.013 0.000 2.074 180 K HA -0.213 4.109 4.320 0.004 0.000 0.209 180 K C 1.889 178.479 176.600 -0.016 0.000 1.048 180 K CA 1.551 57.830 56.287 -0.013 0.000 0.926 180 K CB -0.149 32.349 32.500 -0.004 0.000 0.713 180 K HN 0.306 nan 8.250 nan 0.000 0.444 181 A N -0.326 122.506 122.820 0.019 0.000 2.239 181 A HA 0.135 4.457 4.320 0.004 0.000 0.209 181 A C 1.416 178.880 177.584 -0.199 0.000 1.171 181 A CA 1.181 53.205 52.037 -0.022 0.000 0.768 181 A CB -0.513 18.579 19.000 0.154 0.000 0.790 181 A HN 0.666 nan 8.150 nan 0.000 0.478 182 G N -2.338 106.376 108.800 -0.143 0.000 2.254 182 G HA2 -0.278 3.685 3.960 0.004 0.000 0.225 182 G HA3 -0.278 3.685 3.960 0.004 0.000 0.225 182 G C 0.175 174.974 174.900 -0.168 0.000 1.003 182 G CA 0.004 44.992 45.100 -0.186 0.000 0.622 182 G HN 0.458 nan 8.290 nan 0.000 0.507 183 Y N 2.188 122.490 120.300 0.002 0.000 2.805 183 Y HA 0.433 4.985 4.550 0.003 0.000 0.337 183 Y C 1.528 177.434 175.900 0.010 0.000 1.252 183 Y CA 0.479 58.599 58.100 0.032 0.000 1.515 183 Y CB 0.388 38.864 38.460 0.027 0.000 1.305 183 Y HN 0.275 nan 8.280 nan 0.000 0.600 184 R N 1.509 122.127 120.500 0.197 0.000 2.707 184 R HA 0.553 4.896 4.340 0.004 0.000 0.272 184 R C -0.939 175.450 176.300 0.149 0.000 1.011 184 R CA -1.432 54.737 56.100 0.116 0.000 0.893 184 R CB 2.192 32.529 30.300 0.062 0.000 1.233 184 R HN 0.735 nan 8.270 nan 0.000 0.464 185 R N 0.958 121.529 120.500 0.118 0.000 3.022 185 R HA -0.103 4.239 4.340 0.004 0.000 0.268 185 R C -0.273 176.141 176.300 0.189 0.000 0.964 185 R CA 0.164 56.343 56.100 0.132 0.000 0.653 185 R CB -1.652 28.721 30.300 0.121 0.000 1.382 185 R HN 0.397 nan 8.270 nan 0.000 0.428 186 I N 0.496 121.190 120.570 0.207 0.000 2.612 186 I HA 0.468 4.641 4.170 0.004 0.000 0.295 186 I C 1.447 177.747 176.117 0.305 0.000 1.011 186 I CA -0.240 61.243 61.300 0.305 0.000 1.326 186 I CB 1.190 39.404 38.000 0.357 0.000 1.427 186 I HN 0.420 nan 8.210 nan 0.000 0.537 187 G N 3.949 112.937 108.800 0.312 0.000 2.452 187 G HA2 0.591 4.553 3.960 0.004 0.000 0.324 187 G HA3 0.591 4.553 3.960 0.004 0.000 0.324 187 G C -1.473 173.602 174.900 0.292 0.000 1.214 187 G CA -0.231 45.011 45.100 0.238 0.000 0.947 187 G HN 0.415 nan 8.290 nan 0.000 0.478 191 T N -0.254 114.184 114.554 -0.194 0.000 2.906 191 T HA 0.682 5.035 4.350 0.004 0.000 0.295 191 T C -0.110 174.495 174.700 -0.159 0.000 1.061 191 T CA 0.040 62.108 62.100 -0.054 0.000 1.000 191 T CB 1.362 70.244 68.868 0.024 0.000 1.103 191 T HN 1.299 nan 8.240 nan 0.000 0.486 195 L N -0.054 121.035 121.223 -0.224 0.000 2.109 195 L HA 0.071 4.414 4.340 0.004 0.000 0.207 195 L C 0.908 177.727 176.870 -0.085 0.000 1.086 195 L CA 1.063 55.820 54.840 -0.137 0.000 0.760 195 L CB -0.052 41.914 42.059 -0.156 0.000 0.910 195 L HN 0.120 nan 8.230 nan 0.000 0.437 196 D N -0.870 119.382 120.400 -0.248 0.000 2.422 196 D HA -0.019 4.623 4.640 0.004 0.000 0.227 196 D C 0.671 176.935 176.300 -0.059 0.000 1.190 196 D CA -0.116 53.815 54.000 -0.114 0.000 0.905 196 D CB 0.775 41.424 40.800 -0.251 0.000 1.034 196 D HN 0.043 nan 8.370 nan 0.000 0.507 197 Y N 2.726 122.995 120.300 -0.052 0.000 2.274 197 Y HA -0.125 4.428 4.550 0.005 0.000 0.290 197 Y C 2.389 178.226 175.900 -0.105 0.000 1.145 197 Y CA 1.060 59.124 58.100 -0.061 0.000 1.203 197 Y CB 0.042 38.473 38.460 -0.048 0.000 0.984 197 Y HN 0.359 nan 8.280 nan 0.000 0.533 198 R N -0.519 119.964 120.500 -0.029 0.000 2.092 198 R HA -0.092 4.250 4.340 0.004 0.000 0.231 198 R C 2.488 178.645 176.300 -0.239 0.000 1.119 198 R CA 1.033 56.935 56.100 -0.331 0.000 0.970 198 R CB -0.555 29.296 30.300 -0.748 0.000 0.864 198 R HN 0.293 nan 8.270 nan 0.000 0.440 199 A N 1.367 124.098 122.820 -0.148 0.000 1.930 199 A HA -0.145 4.177 4.320 0.004 0.000 0.217 199 A C 2.077 179.621 177.584 -0.066 0.000 1.175 199 A CA 1.080 53.049 52.037 -0.113 0.000 0.627 199 A CB -0.282 18.638 19.000 -0.133 0.000 0.815 199 A HN 0.194 nan 8.150 nan 0.000 0.443 200 R N -0.152 120.296 120.500 -0.086 0.000 2.096 200 R HA -0.085 4.258 4.340 0.004 0.000 0.235 200 R C 2.125 178.471 176.300 0.076 0.000 1.127 200 R CA 1.604 57.692 56.100 -0.019 0.000 0.968 200 R CB -0.238 30.011 30.300 -0.086 0.000 0.861 200 R HN 0.487 nan 8.270 nan 0.000 0.440 201 K N 0.147 120.576 120.400 0.047 0.000 2.097 201 K HA -0.098 4.224 4.320 0.004 0.000 0.205 201 K C 2.155 178.808 176.600 0.087 0.000 1.050 201 K CA 1.095 57.429 56.287 0.079 0.000 0.938 201 K CB -0.026 32.533 32.500 0.098 0.000 0.718 201 K HN 0.139 nan 8.250 nan 0.000 0.442 202 R N -0.157 120.388 120.500 0.075 0.000 2.075 202 R HA -0.103 4.239 4.340 0.004 0.000 0.232 202 R C 2.199 178.582 176.300 0.138 0.000 1.126 202 R CA 1.237 57.381 56.100 0.074 0.000 0.963 202 R CB -0.333 29.951 30.300 -0.026 0.000 0.858 202 R HN 0.161 nan 8.270 nan 0.000 0.435 203 F N 2.187 122.104 119.950 -0.054 0.000 2.216 203 F HA -0.164 4.366 4.527 0.004 0.000 0.300 203 F C 1.938 177.738 175.800 -0.000 0.000 1.085 203 F CA 1.485 59.384 58.000 -0.168 0.000 1.326 203 F CB -0.061 38.741 39.000 -0.330 0.000 1.027 203 F HN -0.025 nan 8.300 nan 0.000 0.497 204 E N -0.386 119.785 120.200 -0.048 0.000 2.028 204 E HA -0.106 4.247 4.350 0.004 0.000 0.191 204 E C 2.487 179.022 176.600 -0.108 0.000 0.988 204 E CA 1.120 57.455 56.400 -0.108 0.000 0.799 204 E CB -0.790 28.915 29.700 0.008 0.000 0.755 204 E HN 0.483 nan 8.360 nan 0.000 0.447 205 G N 0.006 108.791 108.800 -0.024 0.000 2.443 205 G HA2 -0.253 3.709 3.960 0.004 0.000 0.219 205 G HA3 -0.253 3.709 3.960 0.004 0.000 0.219 205 G C 1.290 176.174 174.900 -0.028 0.000 1.131 205 G CA 0.288 45.377 45.100 -0.018 0.000 0.775 205 G HN 0.215 nan 8.290 nan 0.000 0.547 206 F N 2.146 121.984 119.950 -0.187 0.000 2.128 206 F HA -0.020 4.509 4.527 0.003 0.000 0.295 206 F C 2.793 178.426 175.800 -0.279 0.000 1.100 206 F CA 1.945 59.812 58.000 -0.222 0.000 1.260 206 F CB -0.582 38.306 39.000 -0.186 0.000 1.009 206 F HN 0.091 nan 8.300 nan 0.000 0.476 207 T N 0.355 114.680 114.554 -0.383 0.000 2.622 207 T HA -0.228 4.124 4.350 0.004 0.000 0.266 207 T C 1.743 176.244 174.700 -0.332 0.000 1.047 207 T CA 1.867 63.691 62.100 -0.460 0.000 1.159 207 T CB -0.456 68.113 68.868 -0.499 0.000 0.863 207 T HN 0.334 nan 8.240 nan 0.000 0.422 208 E N 0.330 120.387 120.200 -0.237 0.000 2.045 208 E HA -0.179 4.173 4.350 0.004 0.000 0.212 208 E C 2.338 178.831 176.600 -0.178 0.000 1.039 208 E CA 1.684 57.983 56.400 -0.169 0.000 0.860 208 E CB -0.527 29.104 29.700 -0.115 0.000 0.776 208 E HN 0.189 nan 8.360 nan 0.000 0.467 209 V N 1.417 121.218 119.914 -0.188 0.000 2.370 209 V HA -0.298 3.825 4.120 0.004 0.000 0.252 209 V C 2.304 178.267 176.094 -0.218 0.000 1.068 209 V CA 1.703 63.895 62.300 -0.181 0.000 1.061 209 V CB -0.564 31.150 31.823 -0.181 0.000 0.656 209 V HN 0.285 nan 8.190 nan 0.000 0.455 210 L N 0.070 121.104 121.223 -0.315 0.000 2.072 210 L HA -0.011 4.332 4.340 0.004 0.000 0.205 210 L C 2.637 179.390 176.870 -0.196 0.000 1.079 210 L CA 1.625 56.285 54.840 -0.301 0.000 0.752 210 L CB -1.102 40.693 42.059 -0.440 0.000 0.906 210 L HN 0.469 nan 8.230 nan 0.000 0.436 211 G N -0.027 108.664 108.800 -0.181 0.000 2.448 211 G HA2 -0.177 3.786 3.960 0.004 0.000 0.218 211 G HA3 -0.177 3.786 3.960 0.004 0.000 0.218 211 G C 1.623 176.465 174.900 -0.097 0.000 1.135 211 G CA 0.202 45.227 45.100 -0.125 0.000 0.784 211 G HN 0.301 nan 8.290 nan 0.000 0.543 212 K N 0.310 120.649 120.400 -0.102 0.000 2.418 212 K HA 0.093 4.415 4.320 0.004 0.000 0.195 212 K C 0.985 177.542 176.600 -0.072 0.000 1.035 212 K CA 0.134 56.374 56.287 -0.078 0.000 1.003 212 K CB 0.185 32.640 32.500 -0.074 0.000 0.793 212 K HN 0.141 nan 8.250 nan 0.000 0.494 213 N N 0.345 118.993 118.700 -0.086 0.000 2.238 213 N HA 0.030 4.773 4.740 0.004 0.000 0.222 213 N C 0.310 175.781 175.510 -0.065 0.000 1.133 213 N CA 0.404 53.410 53.050 -0.075 0.000 0.854 213 N CB 1.424 39.858 38.487 -0.088 0.000 1.041 213 N HN 0.267 nan 8.380 nan 0.000 0.510 214 G N 0.769 109.530 108.800 -0.064 0.000 2.225 214 G HA2 -0.251 3.711 3.960 0.004 0.000 0.267 214 G HA3 -0.251 3.711 3.960 0.004 0.000 0.267 214 G C -0.097 174.772 174.900 -0.051 0.000 1.024 214 G CA 0.463 45.532 45.100 -0.051 0.000 0.784 214 G HN 0.177 nan 8.290 nan 0.000 0.507 215 V N -0.848 119.023 119.914 -0.071 0.000 2.815 215 V HA 0.840 4.962 4.120 0.004 0.000 0.314 215 V C 0.153 176.201 176.094 -0.077 0.000 1.064 215 V CA -0.862 61.399 62.300 -0.066 0.000 0.952 215 V CB 2.093 33.867 31.823 -0.082 0.000 1.020 215 V HN 0.395 nan 8.190 nan 0.000 0.439 216 E N 1.597 121.772 120.200 -0.041 0.000 2.429 216 E HA 0.481 4.833 4.350 0.004 0.000 0.276 216 E C -1.520 175.098 176.600 0.030 0.000 0.953 216 E CA -1.004 55.380 56.400 -0.026 0.000 0.787 216 E CB 2.447 32.141 29.700 -0.010 0.000 1.307 216 E HN 0.393 nan 8.360 nan 0.000 0.458 217 I N 2.448 123.063 120.570 0.075 0.000 2.505 217 I HA -0.029 4.143 4.170 0.004 0.000 0.287 217 I C 1.530 177.730 176.117 0.138 0.000 1.104 217 I CA 0.878 62.280 61.300 0.169 0.000 1.387 217 I CB 0.167 38.336 38.000 0.283 0.000 1.404 217 I HN 0.802 nan 8.210 nan 0.000 0.528 218 E N 4.075 124.356 120.200 0.134 0.000 2.031 218 E HA -0.161 4.192 4.350 0.004 0.000 0.193 218 E C 0.175 176.837 176.600 0.104 0.000 0.994 218 E CA 1.150 57.612 56.400 0.103 0.000 0.800 218 E CB 0.418 30.179 29.700 0.101 0.000 0.752 218 E HN 0.609 nan 8.360 nan 0.000 0.447 219 D N -0.790 119.687 120.400 0.128 0.000 2.646 219 D HA 0.283 4.926 4.640 0.004 0.000 0.245 219 D C -1.298 175.097 176.300 0.159 0.000 1.099 219 D CA -0.455 53.612 54.000 0.112 0.000 0.849 219 D CB 1.455 42.305 40.800 0.083 0.000 1.448 219 D HN 0.016 nan 8.370 nan 0.000 0.489 220 R N 2.374 122.957 120.500 0.138 0.000 2.564 220 R HA 0.424 4.766 4.340 0.004 0.000 0.284 220 R C -1.547 174.818 176.300 0.109 0.000 1.031 220 R CA -0.635 55.584 56.100 0.198 0.000 0.904 220 R CB 1.594 32.038 30.300 0.240 0.000 1.199 220 R HN 0.419 nan 8.270 nan 0.000 0.443 221 E N 4.851 125.146 120.200 0.159 0.000 2.274 221 E HA 0.310 4.663 4.350 0.004 0.000 0.269 221 E C -1.569 175.215 176.600 0.306 0.000 0.891 221 E CA -0.635 55.845 56.400 0.133 0.000 0.784 221 E CB 0.998 30.729 29.700 0.052 0.000 1.225 221 E HN 0.305 nan 8.360 nan 0.000 0.412 222 F N 2.831 122.762 119.950 -0.031 0.000 2.397 222 F HA 0.438 4.968 4.527 0.004 0.000 0.331 222 F C -0.421 175.404 175.800 0.041 0.000 1.090 222 F CA -0.838 57.137 58.000 -0.042 0.000 1.065 222 F CB 0.994 39.942 39.000 -0.088 0.000 1.184 222 F HN 0.424 nan 8.300 nan 0.000 0.499 223 Y N 0.499 120.807 120.300 0.014 0.000 2.391 223 Y HA 0.285 4.837 4.550 0.004 0.000 0.341 223 Y C 0.754 176.614 175.900 -0.066 0.000 0.965 223 Y CA -0.795 57.286 58.100 -0.031 0.000 1.067 223 Y CB 2.206 40.627 38.460 -0.065 0.000 1.199 223 Y HN 0.568 nan 8.280 nan 0.000 0.450 224 S N 2.629 117.929 115.700 -0.667 0.000 2.436 224 S HA 0.144 4.617 4.470 0.004 0.000 0.228 224 S C 0.944 175.179 174.600 -0.609 0.000 1.014 224 S CA 0.811 58.697 58.200 -0.524 0.000 0.950 224 S CB -0.623 62.350 63.200 -0.378 0.000 0.784 224 S HN 0.976 nan 8.310 nan 0.000 0.504 225 G N -0.026 108.088 108.800 -1.143 0.000 2.516 225 G HA2 0.523 4.486 3.960 0.004 0.000 0.276 225 G HA3 0.523 4.486 3.960 0.004 0.000 0.276 225 G C 0.271 175.135 174.900 -0.060 0.000 1.390 225 G CA -0.223 44.592 45.100 -0.475 0.000 1.050 225 G HN 0.529 nan 8.290 nan 0.000 0.519 226 G N -0.983 107.881 108.800 0.106 0.000 2.537 226 G HA2 0.436 4.398 3.960 0.004 0.000 0.273 226 G HA3 0.436 4.398 3.960 0.004 0.000 0.273 226 G C 0.217 175.198 174.900 0.135 0.000 1.189 226 G CA -0.106 45.060 45.100 0.110 0.000 0.881 226 G HN 0.656 nan 8.290 nan 0.000 0.535 227 S N -0.747 115.002 115.700 0.082 0.000 2.572 227 S HA 0.531 5.003 4.470 0.004 0.000 0.279 227 S C 0.345 174.959 174.600 0.023 0.000 1.341 227 S CA 0.461 58.686 58.200 0.041 0.000 1.043 227 S CB 1.225 64.443 63.200 0.030 0.000 0.887 227 S HN 1.438 nan 8.310 nan 0.000 0.516 228 A N 1.366 124.174 122.820 -0.021 0.000 2.565 228 A HA 0.531 4.854 4.320 0.004 0.000 0.298 228 A C 0.152 177.693 177.584 -0.072 0.000 1.062 228 A CA -0.732 51.284 52.037 -0.036 0.000 0.723 228 A CB 0.464 19.446 19.000 -0.030 0.000 1.282 228 A HN 0.659 nan 8.150 nan 0.000 0.400 229 L N 2.199 123.381 121.223 -0.068 0.000 2.079 229 L HA -0.073 4.269 4.340 0.004 0.000 0.210 229 L C 2.538 179.353 176.870 -0.092 0.000 1.081 229 L CA 3.237 58.026 54.840 -0.085 0.000 0.752 229 L CB -0.305 41.714 42.059 -0.066 0.000 0.896 229 L HN 0.991 nan 8.230 nan 0.000 0.433 230 A N -1.030 121.742 122.820 -0.081 0.000 1.898 230 A HA -0.213 4.109 4.320 0.004 0.000 0.216 230 A C 2.310 179.817 177.584 -0.128 0.000 1.181 230 A CA 1.702 53.685 52.037 -0.091 0.000 0.620 230 A CB -0.501 18.455 19.000 -0.072 0.000 0.819 230 A HN 0.347 nan 8.150 nan 0.000 0.442 231 K N 0.136 120.450 120.400 -0.143 0.000 2.057 231 K HA -0.046 4.276 4.320 0.004 0.000 0.207 231 K C 1.882 178.363 176.600 -0.198 0.000 1.049 231 K CA 1.689 57.846 56.287 -0.217 0.000 0.931 231 K CB -0.969 31.373 32.500 -0.263 0.000 0.714 231 K HN 0.316 nan 8.250 nan 0.000 0.440 232 G N 0.411 109.121 108.800 -0.151 0.000 2.422 232 G HA2 -0.278 3.684 3.960 0.004 0.000 0.218 232 G HA3 -0.278 3.684 3.960 0.004 0.000 0.218 232 G C 1.661 176.498 174.900 -0.104 0.000 1.146 232 G CA 0.812 45.843 45.100 -0.114 0.000 0.769 232 G HN 0.340 nan 8.290 nan 0.000 0.547 233 R N 0.723 121.141 120.500 -0.138 0.000 2.070 233 R HA -0.005 4.338 4.340 0.004 0.000 0.233 233 R C 1.590 177.718 176.300 -0.286 0.000 1.137 233 R CA 0.928 56.922 56.100 -0.176 0.000 0.945 233 R CB -0.344 29.873 30.300 -0.139 0.000 0.845 233 R HN 0.511 nan 8.270 nan 0.000 0.430 237 Q N 1.486 121.105 119.800 -0.302 0.000 2.167 237 Q HA 0.247 4.590 4.340 0.004 0.000 0.202 237 Q C 1.155 177.098 176.000 -0.097 0.000 0.970 237 Q CA 1.243 56.857 55.803 -0.314 0.000 0.855 237 Q CB -0.050 28.282 28.738 -0.676 0.000 0.911 237 Q HN 0.618 nan 8.270 nan 0.000 0.438 241 E N 1.153 121.389 120.200 0.061 0.000 2.190 241 E HA -0.045 4.308 4.350 0.004 0.000 0.191 241 E C 2.064 178.684 176.600 0.035 0.000 0.978 241 E CA 0.484 56.912 56.400 0.047 0.000 0.839 241 E CB 0.550 30.271 29.700 0.035 0.000 0.787 241 E HN 0.298 nan 8.360 nan 0.000 0.473 242 R N -0.414 120.104 120.500 0.031 0.000 2.090 242 R HA 0.124 4.467 4.340 0.004 0.000 0.219 242 R C 0.031 176.351 176.300 0.034 0.000 1.100 242 R CA 1.059 57.175 56.100 0.027 0.000 0.991 242 R CB 0.420 30.733 30.300 0.021 0.000 0.893 242 R HN -0.078 nan 8.270 nan 0.000 0.443 243 S N 1.553 117.278 115.700 0.042 0.000 2.204 243 S HA 0.226 4.699 4.470 0.004 0.000 0.147 243 S C -2.242 172.392 174.600 0.056 0.000 1.711 243 S CA -0.929 57.300 58.200 0.049 0.000 1.274 243 S CB 1.907 65.140 63.200 0.055 0.000 1.257 243 S HN 0.258 nan 8.310 nan 0.000 0.404 244 P HA -0.036 nan 4.420 nan 0.000 0.236 244 P C -0.043 177.291 177.300 0.058 0.000 1.172 244 P CA 0.781 63.914 63.100 0.055 0.000 0.759 244 P CB 0.155 31.883 31.700 0.047 0.000 0.843 245 D N -0.604 119.833 120.400 0.061 0.000 2.369 245 D HA 0.122 4.764 4.640 0.004 0.000 0.211 245 D C 1.086 177.439 176.300 0.088 0.000 1.077 245 D CA -0.088 53.952 54.000 0.066 0.000 0.842 245 D CB 0.384 41.219 40.800 0.057 0.000 0.947 245 D HN 0.255 nan 8.370 nan 0.000 0.509 246 L N 1.861 123.142 121.223 0.096 0.000 2.499 246 L HA -0.044 4.298 4.340 0.004 0.000 0.281 246 L C 1.405 178.369 176.870 0.155 0.000 1.234 246 L CA 0.405 55.321 54.840 0.127 0.000 0.839 246 L CB 0.460 42.588 42.059 0.115 0.000 1.104 246 L HN -0.008 nan 8.230 nan 0.000 0.500 247 D N -0.210 120.327 120.400 0.229 0.000 2.520 247 D HA 0.109 4.751 4.640 0.004 0.000 0.223 247 D C -0.257 176.296 176.300 0.421 0.000 1.186 247 D CA -0.013 54.180 54.000 0.322 0.000 0.821 247 D CB 0.430 41.450 40.800 0.366 0.000 1.072 247 D HN 0.226 nan 8.370 nan 0.000 0.518 248 F N 0.628 120.650 119.950 0.120 0.000 2.615 248 F HA 0.481 5.011 4.527 0.004 0.000 0.312 248 F C -2.028 173.788 175.800 0.026 0.000 1.119 248 F CA -0.899 57.072 58.000 -0.048 0.000 0.979 248 F CB 1.772 40.606 39.000 -0.276 0.000 1.266 248 F HN -0.258 nan 8.300 nan 0.000 0.444 249 L N 6.363 127.304 121.223 -0.469 0.000 2.343 249 L HA 0.378 4.720 4.340 0.004 0.000 0.278 249 L C -1.587 175.111 176.870 -0.287 0.000 0.996 249 L CA -1.019 53.651 54.840 -0.285 0.000 0.831 249 L CB 1.624 43.490 42.059 -0.322 0.000 1.232 249 L HN 0.536 nan 8.230 nan 0.000 0.413 250 Y N 3.647 123.862 120.300 -0.142 0.000 2.331 250 Y HA 0.490 5.043 4.550 0.004 0.000 0.338 250 Y C -1.084 174.589 175.900 -0.378 0.000 0.992 250 Y CA -0.982 57.101 58.100 -0.028 0.000 1.121 250 Y CB 0.778 39.271 38.460 0.055 0.000 1.184 250 Y HN 0.310 nan 8.280 nan 0.000 0.469 251 Y N 2.886 122.848 120.300 -0.563 0.000 2.420 251 Y HA 0.225 4.777 4.550 0.003 0.000 0.334 251 Y C 1.582 177.021 175.900 -0.769 0.000 1.094 251 Y CA -0.104 57.606 58.100 -0.650 0.000 1.126 251 Y CB 2.010 40.260 38.460 -0.350 0.000 1.217 251 Y HN 0.674 nan 8.280 nan 0.000 0.462 252 S N 1.549 116.950 115.700 -0.500 0.000 2.399 252 S HA -0.156 4.317 4.470 0.004 0.000 0.231 252 S C 0.192 174.752 174.600 -0.067 0.000 1.022 252 S CA 1.810 59.841 58.200 -0.281 0.000 0.983 252 S CB -0.574 62.470 63.200 -0.261 0.000 0.803 252 S HN 0.895 nan 8.310 nan 0.000 0.480 253 N N -0.690 117.992 118.700 -0.030 0.000 2.732 253 N HA 0.394 5.136 4.740 0.004 0.000 0.259 253 N C -1.755 173.742 175.510 -0.022 0.000 1.402 253 N CA -0.900 52.182 53.050 0.054 0.000 0.829 253 N CB 0.440 38.957 38.487 0.049 0.000 1.495 253 N HN -0.181 nan 8.380 nan 0.000 0.511 257 A N 2.223 124.588 122.820 -0.758 0.000 1.877 257 A HA 0.151 4.473 4.320 0.004 0.000 0.216 257 A C 2.519 179.688 177.584 -0.692 0.000 1.186 257 A CA 2.861 54.107 52.037 -1.319 0.000 0.620 257 A CB -0.900 17.692 19.000 -0.680 0.000 0.822 257 A HN 0.730 nan 8.150 nan 0.000 0.443 258 A N -0.546 122.048 122.820 -0.377 0.000 1.940 258 A HA 0.073 4.395 4.320 0.004 0.000 0.219 258 A C 2.375 179.845 177.584 -0.190 0.000 1.176 258 A CA 2.056 53.959 52.037 -0.223 0.000 0.631 258 A CB -1.337 17.574 19.000 -0.149 0.000 0.814 258 A HN 0.733 nan 8.150 nan 0.000 0.446 259 G N -0.665 108.006 108.800 -0.214 0.000 2.404 259 G HA2 0.064 4.026 3.960 0.004 0.000 0.215 259 G HA3 0.064 4.026 3.960 0.004 0.000 0.215 259 G C 1.559 176.400 174.900 -0.098 0.000 1.174 259 G CA 1.192 46.210 45.100 -0.138 0.000 0.780 259 G HN 0.695 nan 8.290 nan 0.000 0.537 260 G N 0.939 109.627 108.800 -0.188 0.000 2.446 260 G HA2 -0.182 3.780 3.960 0.004 0.000 0.217 260 G HA3 -0.182 3.780 3.960 0.004 0.000 0.217 260 G C 1.761 176.677 174.900 0.027 0.000 1.168 260 G CA 1.159 46.249 45.100 -0.017 0.000 0.771 260 G HN 0.417 nan 8.290 nan 0.000 0.551 261 L N 0.679 121.840 121.223 -0.103 0.000 1.971 261 L HA -0.071 4.272 4.340 0.004 0.000 0.215 261 L C 2.791 179.648 176.870 -0.022 0.000 1.072 261 L CA 1.678 56.482 54.840 -0.060 0.000 0.758 261 L CB -0.700 41.301 42.059 -0.097 0.000 0.889 261 L HN 0.242 nan 8.230 nan 0.000 0.433 262 L N -1.684 119.528 121.223 -0.020 0.000 2.043 262 L HA -0.288 4.054 4.340 0.004 0.000 0.212 262 L C 2.565 179.457 176.870 0.038 0.000 1.075 262 L CA 1.826 56.667 54.840 0.001 0.000 0.752 262 L CB -0.934 41.125 42.059 -0.000 0.000 0.891 262 L HN 0.455 nan 8.230 nan 0.000 0.432 263 Y N 0.653 120.925 120.300 -0.046 0.000 2.097 263 Y HA -0.286 4.265 4.550 0.002 0.000 0.282 263 Y C 2.295 178.184 175.900 -0.018 0.000 1.152 263 Y CA 1.548 59.630 58.100 -0.030 0.000 1.136 263 Y CB -0.401 38.042 38.460 -0.028 0.000 0.975 263 Y HN -0.058 nan 8.280 nan 0.000 0.498 264 L N 0.186 121.269 121.223 -0.234 0.000 2.012 264 L HA -0.252 4.091 4.340 0.004 0.000 0.210 264 L C 2.531 179.274 176.870 -0.212 0.000 1.073 264 L CA 1.717 56.382 54.840 -0.291 0.000 0.748 264 L CB -1.274 40.728 42.059 -0.095 0.000 0.891 264 L HN 0.315 nan 8.230 nan 0.000 0.431 265 L N -0.967 120.185 121.223 -0.119 0.000 2.275 265 L HA -0.191 4.151 4.340 0.004 0.000 0.215 265 L C 2.489 179.303 176.870 -0.093 0.000 1.119 265 L CA 0.941 55.732 54.840 -0.083 0.000 0.790 265 L CB -0.398 41.633 42.059 -0.047 0.000 0.919 265 L HN 0.429 nan 8.230 nan 0.000 0.443 266 E N -0.152 119.975 120.200 -0.122 0.000 2.158 266 E HA -0.174 4.178 4.350 0.004 0.000 0.191 266 E C 1.566 178.082 176.600 -0.140 0.000 0.982 266 E CA 0.556 56.896 56.400 -0.099 0.000 0.823 266 E CB 0.274 29.940 29.700 -0.057 0.000 0.766 266 E HN 0.417 nan 8.360 nan 0.000 0.468 267 Q N -0.299 119.347 119.800 -0.256 0.000 2.373 267 Q HA 0.056 4.398 4.340 0.004 0.000 0.206 267 Q C 0.844 176.758 176.000 -0.143 0.000 0.942 267 Q CA 0.732 56.390 55.803 -0.241 0.000 0.953 267 Q CB 0.577 29.065 28.738 -0.417 0.000 1.022 267 Q HN 0.462 nan 8.270 nan 0.000 0.502 268 G N 2.314 111.049 108.800 -0.110 0.000 2.258 268 G HA2 -0.295 3.667 3.960 0.004 0.000 0.274 268 G HA3 -0.295 3.667 3.960 0.004 0.000 0.274 268 G C 0.366 175.231 174.900 -0.058 0.000 1.021 268 G CA 0.799 45.858 45.100 -0.068 0.000 0.798 268 G HN 0.558 nan 8.290 nan 0.000 0.507 269 I N -2.650 117.876 120.570 -0.074 0.000 2.677 269 I HA 0.780 4.953 4.170 0.004 0.000 0.305 269 I C -0.080 176.023 176.117 -0.024 0.000 0.988 269 I CA -1.102 60.171 61.300 -0.046 0.000 1.260 269 I CB 1.459 39.427 38.000 -0.054 0.000 1.410 269 I HN -0.035 nan 8.210 nan 0.000 0.523 270 D N 4.553 124.953 120.400 -0.000 0.000 2.177 270 D HA 0.492 5.134 4.640 0.004 0.000 0.247 270 D C -0.880 175.441 176.300 0.035 0.000 1.063 270 D CA -0.339 53.670 54.000 0.015 0.000 0.867 270 D CB 1.133 41.946 40.800 0.022 0.000 1.168 270 D HN 0.415 nan 8.370 nan 0.000 0.445 271 I N 5.420 126.014 120.570 0.039 0.000 2.436 271 I HA 0.252 4.425 4.170 0.004 0.000 0.289 271 I C -1.974 174.193 176.117 0.083 0.000 1.010 271 I CA -2.202 59.135 61.300 0.062 0.000 1.098 271 I CB 1.631 39.651 38.000 0.034 0.000 1.266 271 I HN 0.380 nan 8.210 nan 0.000 0.434 272 P HA 0.137 nan 4.420 nan 0.000 0.254 272 P C 1.125 178.538 177.300 0.187 0.000 1.494 272 P CA 0.058 63.283 63.100 0.208 0.000 0.961 272 P CB 0.545 32.435 31.700 0.316 0.000 1.493 273 G N 1.500 110.368 108.800 0.112 0.000 2.587 273 G HA2 -0.302 3.661 3.960 0.004 0.000 0.217 273 G HA3 -0.302 3.661 3.960 0.004 0.000 0.217 273 G C 1.503 176.457 174.900 0.090 0.000 1.240 273 G CA 0.820 45.969 45.100 0.081 0.000 0.794 273 G HN 0.364 nan 8.290 nan 0.000 0.580 274 Q N -0.747 119.104 119.800 0.084 0.000 2.163 274 Q HA 0.287 4.630 4.340 0.004 0.000 0.198 274 Q C 0.540 176.623 176.000 0.139 0.000 0.954 274 Q CA 0.354 56.209 55.803 0.086 0.000 0.851 274 Q CB 0.178 28.949 28.738 0.055 0.000 0.928 274 Q HN 0.485 nan 8.270 nan 0.000 0.459 275 I N -0.175 120.484 120.570 0.149 0.000 2.680 275 I HA 0.502 4.675 4.170 0.004 0.000 0.291 275 I C -0.930 175.263 176.117 0.127 0.000 1.244 275 I CA -0.785 60.623 61.300 0.180 0.000 1.042 275 I CB 1.868 39.925 38.000 0.094 0.000 1.277 275 I HN 0.103 nan 8.210 nan 0.000 0.423 276 G N 6.206 115.085 108.800 0.131 0.000 2.488 276 G HA2 0.765 4.727 3.960 0.004 0.000 0.318 276 G HA3 0.765 4.727 3.960 0.004 0.000 0.318 276 G C -1.356 173.069 174.900 -0.791 0.000 1.188 276 G CA -0.606 44.444 45.100 -0.084 0.000 0.944 276 G HN 0.651 nan 8.290 nan 0.000 0.495 277 L N -2.353 118.434 121.223 -0.726 0.000 2.622 277 L HA 0.938 5.281 4.340 0.004 0.000 0.258 277 L C -0.247 176.494 176.870 -0.215 0.000 0.996 277 L CA -1.600 52.746 54.840 -0.823 0.000 0.858 277 L CB 1.150 43.073 42.059 -0.227 0.000 1.449 277 L HN 1.124 nan 8.230 nan 0.000 0.411 278 A N -0.753 122.115 122.820 0.080 0.000 2.602 278 A HA 1.050 5.373 4.320 0.004 0.000 0.290 278 A C -0.469 177.354 177.584 0.398 0.000 1.114 278 A CA 0.059 52.309 52.037 0.355 0.000 0.683 278 A CB 1.453 20.805 19.000 0.586 0.000 1.281 278 A HN 1.478 nan 8.150 nan 0.000 0.416 279 G N -1.196 107.782 108.800 0.297 0.000 3.107 279 G HA2 0.728 4.691 3.960 0.004 0.000 0.233 279 G HA3 0.728 4.691 3.960 0.004 0.000 0.233 279 G C -1.617 173.463 174.900 0.301 0.000 1.168 279 G CA -0.313 44.902 45.100 0.191 0.000 0.801 279 G HN 1.508 nan 8.290 nan 0.000 0.605 280 F N -0.402 119.564 119.950 0.027 0.000 2.641 280 F HA 0.529 5.059 4.527 0.004 0.000 0.308 280 F C 0.336 176.141 175.800 0.008 0.000 1.105 280 F CA -0.429 57.601 58.000 0.049 0.000 0.964 280 F CB 1.987 41.031 39.000 0.074 0.000 1.294 280 F HN 0.502 nan 8.300 nan 0.000 0.442 281 N N 1.882 119.970 118.700 -1.020 0.000 2.664 281 N HA -0.216 4.527 4.740 0.004 0.000 0.174 281 N C -0.406 174.857 175.510 -0.411 0.000 1.639 281 N CA 1.049 53.679 53.050 -0.699 0.000 2.889 281 N CB -0.900 37.414 38.487 -0.288 0.000 1.294 281 N HN 0.845 nan 8.380 nan 0.000 0.929 282 N N 0.533 119.070 118.700 -0.271 0.000 2.699 282 N HA -0.158 4.584 4.740 0.004 0.000 0.257 282 N C -0.524 174.903 175.510 -0.137 0.000 1.077 282 N CA 0.933 53.880 53.050 -0.172 0.000 0.702 282 N CB -1.245 37.141 38.487 -0.168 0.000 0.886 282 N HN 0.513 nan 8.380 nan 0.000 0.549 283 V N -1.571 118.273 119.914 -0.117 0.000 2.834 283 V HA 0.297 4.419 4.120 0.004 0.000 0.301 283 V C 1.692 177.745 176.094 -0.067 0.000 1.066 283 V CA -0.131 62.115 62.300 -0.090 0.000 1.052 283 V CB 1.664 33.440 31.823 -0.078 0.000 1.021 283 V HN 0.423 nan 8.190 nan 0.000 0.480 284 E N 0.876 121.043 120.200 -0.054 0.000 2.171 284 E HA -0.232 4.121 4.350 0.004 0.000 0.197 284 E C 1.794 178.371 176.600 -0.038 0.000 0.997 284 E CA 1.818 58.194 56.400 -0.041 0.000 0.810 284 E CB 0.030 29.711 29.700 -0.032 0.000 0.738 284 E HN 0.829 nan 8.360 nan 0.000 0.467 285 L N 0.561 121.760 121.223 -0.041 0.000 2.051 285 L HA -0.255 4.088 4.340 0.004 0.000 0.214 285 L C 2.312 179.157 176.870 -0.041 0.000 1.076 285 L CA 0.984 55.800 54.840 -0.039 0.000 0.758 285 L CB -0.186 41.847 42.059 -0.043 0.000 0.890 285 L HN 0.174 nan 8.230 nan 0.000 0.433 286 L N -0.355 120.839 121.223 -0.048 0.000 2.129 286 L HA -0.277 4.065 4.340 0.004 0.000 0.212 286 L C 2.527 179.378 176.870 -0.033 0.000 1.087 286 L CA 1.572 56.385 54.840 -0.046 0.000 0.757 286 L CB -0.859 41.170 42.059 -0.050 0.000 0.896 286 L HN 0.394 nan 8.230 nan 0.000 0.434 287 Q N -0.785 118.997 119.800 -0.029 0.000 2.291 287 Q HA -0.047 4.296 4.340 0.004 0.000 0.206 287 Q C 1.934 177.924 176.000 -0.018 0.000 0.976 287 Q CA 1.305 57.096 55.803 -0.021 0.000 0.875 287 Q CB -0.400 28.326 28.738 -0.020 0.000 0.927 287 Q HN 0.438 nan 8.270 nan 0.000 0.450 288 G N -1.522 107.266 108.800 -0.021 0.000 3.233 288 G HA2 0.238 4.200 3.960 0.004 0.000 0.234 288 G HA3 0.238 4.200 3.960 0.004 0.000 0.234 288 G C -0.005 174.883 174.900 -0.020 0.000 1.137 288 G CA -0.304 44.785 45.100 -0.018 0.000 0.763 288 G HN 0.166 nan 8.290 nan 0.000 0.549 289 L N 0.845 122.054 121.223 -0.023 0.000 2.421 289 L HA 0.272 4.615 4.340 0.004 0.000 0.263 289 L C -0.526 176.335 176.870 -0.016 0.000 1.122 289 L CA -1.809 53.017 54.840 -0.024 0.000 0.804 289 L CB 1.397 43.436 42.059 -0.034 0.000 1.150 289 L HN -0.065 nan 8.230 nan 0.000 0.457 290 P HA -0.090 nan 4.420 nan 0.000 0.219 290 P C 0.154 177.451 177.300 -0.006 0.000 1.146 290 P CA 1.327 64.420 63.100 -0.010 0.000 0.808 290 P CB 0.323 32.015 31.700 -0.012 0.000 0.779 291 R N -0.234 120.262 120.500 -0.007 0.000 2.888 291 R HA 0.418 4.760 4.340 0.004 0.000 0.266 291 R C 0.031 176.333 176.300 0.003 0.000 1.020 291 R CA -0.872 55.230 56.100 0.003 0.000 0.963 291 R CB 1.412 31.714 30.300 0.004 0.000 1.197 291 R HN 0.004 nan 8.270 nan 0.000 0.481 292 K N 1.816 122.226 120.400 0.018 0.000 2.266 292 K HA 0.239 4.561 4.320 0.004 0.000 0.274 292 K C -0.121 176.497 176.600 0.031 0.000 1.090 292 K CA -0.677 55.622 56.287 0.021 0.000 0.925 292 K CB 0.822 33.341 32.500 0.032 0.000 1.225 292 K HN 0.183 nan 8.250 nan 0.000 0.458 293 L N 2.961 124.191 121.223 0.011 0.000 2.462 293 L HA 0.105 4.447 4.340 0.004 0.000 0.272 293 L C -0.048 176.849 176.870 0.044 0.000 1.166 293 L CA 0.412 55.263 54.840 0.017 0.000 0.880 293 L CB 0.387 42.432 42.059 -0.024 0.000 1.142 293 L HN 0.721 nan 8.230 nan 0.000 0.473 294 A N 4.060 126.935 122.820 0.091 0.000 2.477 294 A HA 0.535 4.857 4.320 0.004 0.000 0.246 294 A C 0.311 177.952 177.584 0.094 0.000 1.078 294 A CA 0.628 52.728 52.037 0.106 0.000 0.770 294 A CB 0.193 19.313 19.000 0.201 0.000 1.011 294 A HN 0.879 nan 8.150 nan 0.000 0.494 298 A N 1.216 123.821 122.820 -0.359 0.000 2.308 298 A HA 0.324 4.646 4.320 0.004 0.000 0.217 298 A C 1.120 178.648 177.584 -0.092 0.000 1.216 298 A CA 0.516 52.408 52.037 -0.243 0.000 0.864 298 A CB -0.555 18.282 19.000 -0.272 0.000 0.902 298 A HN 1.124 nan 8.150 nan 0.000 0.499 299 C N -0.713 118.528 119.300 -0.098 0.000 4.365 299 C HA -0.199 4.263 4.460 0.004 0.000 0.299 299 C C 1.878 176.842 174.990 -0.043 0.000 1.409 299 C CA 0.756 59.742 59.018 -0.053 0.000 2.007 299 C CB -3.184 24.542 27.740 -0.023 0.000 1.264 299 C HN 0.796 nan 8.230 nan 0.000 0.777 300 R N -0.101 120.354 120.500 -0.074 0.000 2.097 300 R HA -0.177 4.165 4.340 0.004 0.000 0.236 300 R C 2.127 178.408 176.300 -0.031 0.000 1.135 300 R CA 2.049 58.104 56.100 -0.074 0.000 0.934 300 R CB -0.283 29.947 30.300 -0.116 0.000 0.846 300 R HN 0.570 nan 8.270 nan 0.000 0.431 301 L N 1.471 122.677 121.223 -0.029 0.000 1.994 301 L HA -0.177 4.165 4.340 0.004 0.000 0.208 301 L C 1.831 178.701 176.870 0.001 0.000 1.071 301 L CA 1.905 56.739 54.840 -0.010 0.000 0.745 301 L CB -0.337 41.713 42.059 -0.014 0.000 0.892 301 L HN 0.053 nan 8.230 nan 0.000 0.431 302 E N -0.263 119.936 120.200 -0.003 0.000 2.077 302 E HA -0.203 4.150 4.350 0.004 0.000 0.193 302 E C 2.191 178.801 176.600 0.016 0.000 0.989 302 E CA 1.748 58.151 56.400 0.005 0.000 0.800 302 E CB -0.378 29.323 29.700 0.001 0.000 0.746 302 E HN 0.538 nan 8.360 nan 0.000 0.452 303 I N 0.384 120.966 120.570 0.020 0.000 2.226 303 I HA -0.207 3.965 4.170 0.004 0.000 0.245 303 I C 2.334 178.480 176.117 0.049 0.000 1.100 303 I CA 1.373 62.697 61.300 0.039 0.000 1.374 303 I CB -0.522 37.509 38.000 0.052 0.000 1.057 303 I HN 0.215 nan 8.210 nan 0.000 0.413 304 G N 0.481 109.310 108.800 0.048 0.000 2.402 304 G HA2 -0.195 3.768 3.960 0.004 0.000 0.216 304 G HA3 -0.195 3.768 3.960 0.004 0.000 0.216 304 G C 1.796 176.720 174.900 0.039 0.000 1.162 304 G CA 0.330 45.463 45.100 0.055 0.000 0.777 304 G HN 0.282 nan 8.290 nan 0.000 0.539 305 R N 0.068 120.585 120.500 0.029 0.000 2.073 305 R HA 0.024 4.366 4.340 0.004 0.000 0.234 305 R C 2.529 178.843 176.300 0.023 0.000 1.134 305 R CA 1.407 57.521 56.100 0.022 0.000 0.952 305 R CB -0.232 30.078 30.300 0.016 0.000 0.850 305 R HN 0.250 nan 8.270 nan 0.000 0.433 306 K N 0.360 120.774 120.400 0.025 0.000 2.148 306 K HA -0.062 4.261 4.320 0.004 0.000 0.204 306 K C 1.987 178.604 176.600 0.028 0.000 1.050 306 K CA 1.171 57.473 56.287 0.025 0.000 0.942 306 K CB 0.013 32.528 32.500 0.025 0.000 0.724 306 K HN 0.172 nan 8.250 nan 0.000 0.446 307 A N 0.773 123.614 122.820 0.035 0.000 1.898 307 A HA -0.058 4.265 4.320 0.004 0.000 0.216 307 A C 2.296 179.897 177.584 0.028 0.000 1.181 307 A CA 1.663 53.722 52.037 0.036 0.000 0.620 307 A CB -0.797 18.232 19.000 0.048 0.000 0.819 307 A HN 0.394 nan 8.150 nan 0.000 0.442 308 A N -0.299 122.537 122.820 0.027 0.000 1.883 308 A HA -0.219 4.103 4.320 0.004 0.000 0.217 308 A C 2.030 179.625 177.584 0.017 0.000 1.186 308 A CA 1.885 53.935 52.037 0.022 0.000 0.624 308 A CB -0.636 18.377 19.000 0.022 0.000 0.822 308 A HN 0.654 nan 8.150 nan 0.000 0.444 309 E N -0.288 119.922 120.200 0.017 0.000 2.085 309 E HA -0.196 4.156 4.350 0.004 0.000 0.194 309 E C 1.906 178.514 176.600 0.014 0.000 0.994 309 E CA 1.392 57.801 56.400 0.015 0.000 0.801 309 E CB -0.225 29.484 29.700 0.015 0.000 0.743 309 E HN 0.689 nan 8.360 nan 0.000 0.453 310 I N 0.686 121.266 120.570 0.016 0.000 2.142 310 I HA -0.297 3.875 4.170 0.004 0.000 0.240 310 I C 2.459 178.583 176.117 0.012 0.000 1.078 310 I CA 1.020 62.329 61.300 0.014 0.000 1.343 310 I CB -0.244 37.767 38.000 0.018 0.000 1.046 310 I HN 0.215 nan 8.210 nan 0.000 0.405 311 I N 0.704 121.281 120.570 0.012 0.000 2.226 311 I HA -0.306 3.867 4.170 0.004 0.000 0.245 311 I C 2.783 178.904 176.117 0.008 0.000 1.100 311 I CA 1.369 62.675 61.300 0.009 0.000 1.374 311 I CB -0.390 37.615 38.000 0.009 0.000 1.057 311 I HN 0.213 nan 8.210 nan 0.000 0.413 312 A N 0.762 123.588 122.820 0.009 0.000 1.873 312 A HA -0.211 4.111 4.320 0.004 0.000 0.215 312 A C 2.296 179.885 177.584 0.007 0.000 1.186 312 A CA 1.557 53.599 52.037 0.008 0.000 0.616 312 A CB -0.411 18.594 19.000 0.009 0.000 0.823 312 A HN 0.308 nan 8.150 nan 0.000 0.442 313 K N -0.739 119.665 120.400 0.008 0.000 2.211 313 K HA -0.027 4.296 4.320 0.004 0.000 0.203 313 K C 2.041 178.645 176.600 0.006 0.000 1.050 313 K CA 0.997 57.288 56.287 0.007 0.000 0.945 313 K CB -0.101 32.404 32.500 0.008 0.000 0.732 313 K HN 0.338 nan 8.250 nan 0.000 0.451 314 R N 0.136 120.640 120.500 0.006 0.000 2.276 314 R HA 0.013 4.356 4.340 0.004 0.000 0.203 314 R C 1.534 177.836 176.300 0.003 0.000 1.017 314 R CA 0.281 56.383 56.100 0.004 0.000 1.010 314 R CB 0.106 30.408 30.300 0.004 0.000 0.900 314 R HN 0.042 nan 8.270 nan 0.000 0.469 315 L N 0.754 121.979 121.223 0.004 0.000 2.253 315 L HA -0.034 4.309 4.340 0.004 0.000 0.205 315 L C 2.238 179.110 176.870 0.003 0.000 1.078 315 L CA 1.544 56.386 54.840 0.003 0.000 0.805 315 L CB -0.239 41.822 42.059 0.003 0.000 0.963 315 L HN 0.167 nan 8.230 nan 0.000 0.459 316 E N -1.507 118.695 120.200 0.003 0.000 2.107 316 E HA -0.145 4.208 4.350 0.004 0.000 0.191 316 E C 0.135 176.737 176.600 0.003 0.000 0.982 316 E CA 0.991 57.392 56.400 0.003 0.000 0.809 316 E CB 0.019 29.721 29.700 0.004 0.000 0.756 316 E HN 0.199 nan 8.360 nan 0.000 0.459 317 D N 0.516 120.918 120.400 0.003 0.000 2.405 317 D HA 0.187 4.829 4.640 0.004 0.000 0.264 317 D C -2.161 174.140 176.300 0.003 0.000 1.240 317 D CA -2.302 51.699 54.000 0.003 0.000 0.893 317 D CB 1.434 42.236 40.800 0.003 0.000 1.198 317 D HN -0.166 nan 8.370 nan 0.000 0.514 318 P HA -0.123 nan 4.420 nan 0.000 0.222 318 P C 0.897 178.198 177.300 0.002 0.000 1.142 318 P CA 0.966 64.067 63.100 0.002 0.000 0.788 318 P CB 0.490 32.191 31.700 0.001 0.000 0.767 319 E N -1.114 119.088 120.200 0.002 0.000 2.400 319 E HA 0.083 4.435 4.350 0.004 0.000 0.195 319 E C 1.981 178.583 176.600 0.003 0.000 1.012 319 E CA 0.584 56.985 56.400 0.003 0.000 0.875 319 E CB -0.814 28.887 29.700 0.002 0.000 0.859 319 E HN 0.113 nan 8.360 nan 0.000 0.498 320 A N 1.847 124.669 122.820 0.004 0.000 1.883 320 A HA -0.295 4.028 4.320 0.004 0.000 0.222 320 A C 0.806 178.393 177.584 0.005 0.000 1.339 320 A CA 2.229 54.268 52.037 0.004 0.000 0.692 320 A CB -0.551 18.452 19.000 0.005 0.000 0.845 320 A HN 0.303 nan 8.150 nan 0.000 0.467 321 E N -1.907 118.296 120.200 0.005 0.000 6.247 321 E HA -0.065 4.287 4.350 0.004 0.000 0.184 321 E C -0.396 176.208 176.600 0.007 0.000 1.139 321 E CA 0.812 57.215 56.400 0.006 0.000 1.420 321 E CB -1.850 27.853 29.700 0.005 0.000 0.963 321 E HN 1.188 nan 8.360 nan 0.000 0.328 322 I N -1.026 119.548 120.570 0.008 0.000 3.108 322 I HA 0.614 4.786 4.170 0.004 0.000 0.312 322 I C 0.195 176.318 176.117 0.010 0.000 1.095 322 I CA -1.317 59.988 61.300 0.009 0.000 1.000 322 I CB 1.881 39.886 38.000 0.009 0.000 1.229 322 I HN 0.301 nan 8.210 nan 0.000 0.454 323 E N 1.466 121.673 120.200 0.011 0.000 2.238 323 E HA 0.070 4.422 4.350 0.004 0.000 0.264 323 E C 0.391 177.000 176.600 0.015 0.000 1.136 323 E CA 0.322 56.730 56.400 0.013 0.000 0.929 323 E CB 0.580 30.288 29.700 0.014 0.000 1.010 323 E HN 0.796 nan 8.360 nan 0.000 0.440 324 T N 1.549 116.112 114.554 0.016 0.000 3.023 324 T HA 0.156 4.508 4.350 0.004 0.000 0.249 324 T C 0.792 175.505 174.700 0.023 0.000 1.050 324 T CA -0.208 61.903 62.100 0.018 0.000 1.088 324 T CB 0.254 69.131 68.868 0.015 0.000 0.946 324 T HN 0.262 nan 8.240 nan 0.000 0.480 325 R N 1.134 121.647 120.500 0.022 0.000 2.280 325 R HA 0.618 4.960 4.340 0.004 0.000 0.326 325 R C -1.034 175.282 176.300 0.027 0.000 1.080 325 R CA -0.257 55.859 56.100 0.027 0.000 1.002 325 R CB 0.617 30.932 30.300 0.025 0.000 1.136 325 R HN 0.402 nan 8.270 nan 0.000 0.509 326 I N 1.677 122.265 120.570 0.031 0.000 2.433 326 I HA 0.305 4.477 4.170 0.004 0.000 0.292 326 I C -0.167 175.970 176.117 0.034 0.000 1.001 326 I CA -0.578 60.740 61.300 0.030 0.000 1.119 326 I CB 2.471 40.488 38.000 0.028 0.000 1.289 326 I HN 0.388 nan 8.210 nan 0.000 0.438 327 T N 6.951 121.522 114.554 0.029 0.000 2.815 327 T HA 0.535 4.888 4.350 0.004 0.000 0.289 327 T C -0.238 174.475 174.700 0.023 0.000 1.000 327 T CA -0.486 61.632 62.100 0.030 0.000 0.958 327 T CB 0.889 69.774 68.868 0.028 0.000 0.944 327 T HN 0.253 nan 8.240 nan 0.000 0.442 328 L N 2.901 124.137 121.223 0.022 0.000 2.343 328 L HA 0.514 4.856 4.340 0.004 0.000 0.275 328 L C 0.569 177.445 176.870 0.011 0.000 1.056 328 L CA -0.670 54.179 54.840 0.015 0.000 0.804 328 L CB 1.085 43.153 42.059 0.014 0.000 1.203 328 L HN 0.584 nan 8.230 nan 0.000 0.440 329 E N 3.724 123.930 120.200 0.010 0.000 2.489 329 E HA 0.277 4.630 4.350 0.004 0.000 0.232 329 E C -2.269 174.337 176.600 0.009 0.000 0.990 329 E CA -1.553 54.853 56.400 0.010 0.000 0.768 329 E CB 1.094 30.801 29.700 0.013 0.000 1.270 329 E HN 0.419 nan 8.360 nan 0.000 0.423 330 P HA 0.221 nan 4.420 nan 0.000 0.276 330 P C -0.500 176.803 177.300 0.006 0.000 1.244 330 P CA -0.434 62.665 63.100 -0.000 0.000 0.801 330 P CB 1.635 33.327 31.700 -0.013 0.000 1.006 331 K N 0.789 121.186 120.400 -0.005 0.000 2.221 331 K HA 0.460 4.783 4.320 0.004 0.000 0.243 331 K C 0.360 176.927 176.600 -0.055 0.000 0.968 331 K CA -1.144 55.138 56.287 -0.008 0.000 0.846 331 K CB 1.355 33.863 32.500 0.014 0.000 1.141 331 K HN 0.424 nan 8.250 nan 0.000 0.434 332 I N 1.061 121.566 120.570 -0.108 0.000 2.815 332 I HA -0.106 4.066 4.170 0.004 0.000 0.291 332 I C 0.617 176.511 176.117 -0.371 0.000 1.209 332 I CA 0.668 61.804 61.300 -0.273 0.000 1.431 332 I CB 0.764 38.480 38.000 -0.473 0.000 1.351 332 I HN 0.350 nan 8.210 nan 0.000 0.585 333 S N 5.124 120.630 115.700 -0.323 0.000 2.520 333 S HA 0.432 4.905 4.470 0.004 0.000 0.324 333 S C -0.225 174.258 174.600 -0.195 0.000 1.069 333 S CA -0.578 57.506 58.200 -0.193 0.000 1.121 333 S CB 0.141 63.288 63.200 -0.088 0.000 0.971 333 S HN 0.353 nan 8.310 nan 0.000 0.463 334 Y N 3.059 123.396 120.300 0.062 0.000 2.883 334 Y HA 0.615 5.168 4.550 0.004 0.000 0.483 334 Y C 1.502 177.441 175.900 0.066 0.000 1.442 334 Y CA 0.117 58.263 58.100 0.077 0.000 2.027 334 Y CB -0.328 38.177 38.460 0.076 0.000 1.757 334 Y HN 0.830 nan 8.280 nan 0.000 0.680 335 G N 1.381 110.354 108.800 0.288 0.000 3.439 335 G HA2 0.074 4.037 3.960 0.004 0.000 0.684 335 G HA3 0.074 4.037 3.960 0.004 0.000 0.684 335 G C -1.050 173.932 174.900 0.138 0.000 1.005 335 G CA -0.629 44.567 45.100 0.160 0.000 0.837 335 G HN 0.759 nan 8.290 nan 0.000 0.470 336 D N -0.108 120.364 120.400 0.120 0.000 4.556 336 D HA -0.090 4.553 4.640 0.004 0.000 0.303 336 D C 1.773 178.159 176.300 0.143 0.000 2.368 336 D CA 3.312 57.376 54.000 0.107 0.000 1.145 336 D CB -1.069 39.775 40.800 0.074 0.000 1.097 336 D HN 2.435 nan 8.370 nan 0.000 1.280 337 T N -3.641 110.986 114.554 0.122 0.000 8.850 337 T HA -0.368 3.984 4.350 0.004 0.000 0.413 337 T C 0.915 175.751 174.700 0.227 0.000 1.483 337 T CA 2.854 65.031 62.100 0.129 0.000 2.478 337 T CB -1.142 67.772 68.868 0.077 0.000 2.983 337 T HN 0.687 nan 8.240 nan 0.000 1.276 338 L N -1.660 119.747 121.223 0.306 0.000 2.865 338 L HA 0.385 4.727 4.340 0.004 0.000 0.167 338 L C 2.118 179.235 176.870 0.411 0.000 1.135 338 L CA -0.104 55.006 54.840 0.450 0.000 0.895 338 L CB -0.149 42.201 42.059 0.484 0.000 1.643 338 L HN -0.127 nan 8.230 nan 0.000 0.518 339 K N 1.130 121.692 120.400 0.270 0.000 1.975 339 K HA -0.265 4.057 4.320 0.004 0.000 0.233 339 K C 0.636 177.305 176.600 0.116 0.000 0.991 339 K CA 2.171 58.525 56.287 0.112 0.000 1.022 339 K CB -0.732 31.784 32.500 0.025 0.000 0.723 339 K HN 0.488 nan 8.250 nan 0.000 0.473 340 R N 0.000 120.562 120.500 0.103 0.000 2.786 340 R HA 0.000 4.342 4.340 0.004 0.000 0.208 340 R CA 0.000 56.141 56.100 0.068 0.000 0.921 340 R CB 0.000 30.342 30.300 0.069 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535