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 1cev_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKPISIIGVP MDLGQTRRGV DMGPSAMRYA GVIERLERLH YDIEDLGDIP DATA SEQUENCE IGKAERLHEQ GDSRLRNLKA VAEANEKLAA AVDQVVQRGR FPLVLGGDHS DATA SEQUENCE IAIGTLAGVA KHYERLGVIW YDAHGDVNTA ETSPSGNIHG MPLAASLGFG DATA SEQUENCE HPALTQIGGY SPKIKPEHVV LIGVRSLDEG EKKFIREKGI KIYTMHEVDR DATA SEQUENCE LGMTRVMEET IAYLKERTDG VHLSLDLDGL DPSDAPGVGT PVIGGLTYRE DATA SEQUENCE SHLAMEMLAE AQIITSAEFV EVNPILDERN KTASVAVALM GSLFGEKLM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.099 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 0.420 120.922 120.400 0.170 0.000 2.126 2 K HA 0.736 5.056 4.320 -0.000 0.000 0.257 2 K C -2.903 173.820 176.600 0.206 0.000 1.007 2 K CA -1.204 55.183 56.287 0.168 0.000 0.928 2 K CB 0.470 33.079 32.500 0.182 0.000 1.013 2 K HN 0.336 nan 8.250 nan 0.000 0.473 3 P HA 0.165 nan 4.420 nan 0.000 0.272 3 P C -0.636 176.737 177.300 0.122 0.000 1.240 3 P CA -0.177 63.002 63.100 0.132 0.000 0.791 3 P CB 0.461 32.212 31.700 0.084 0.000 0.978 4 I N 0.159 120.747 120.570 0.031 0.000 2.530 4 I HA 0.337 4.507 4.170 -0.000 0.000 0.297 4 I C -0.184 175.934 176.117 0.002 0.000 1.011 4 I CA -0.407 60.882 61.300 -0.018 0.000 1.107 4 I CB 1.979 39.769 38.000 -0.350 0.000 1.285 4 I HN 0.125 nan 8.210 nan 0.000 0.436 5 S N 5.746 121.480 115.700 0.057 0.000 2.659 5 S HA 0.576 5.046 4.470 -0.000 0.000 0.312 5 S C -0.413 174.216 174.600 0.048 0.000 1.114 5 S CA -0.485 57.739 58.200 0.039 0.000 1.063 5 S CB 1.126 64.356 63.200 0.051 0.000 0.996 5 S HN 0.327 nan 8.310 nan 0.000 0.478 6 I N 3.811 124.389 120.570 0.014 0.000 2.396 6 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 6 I C -0.558 175.578 176.117 0.032 0.000 0.999 6 I CA -0.427 60.886 61.300 0.022 0.000 1.310 6 I CB 0.971 38.961 38.000 -0.016 0.000 1.404 6 I HN 0.463 nan 8.210 nan 0.000 0.496 7 I N 4.759 125.358 120.570 0.048 0.000 2.499 7 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 7 I C 0.211 176.356 176.117 0.047 0.000 1.048 7 I CA -0.444 60.882 61.300 0.045 0.000 1.062 7 I CB 2.038 40.069 38.000 0.052 0.000 1.238 7 I HN 0.580 nan 8.210 nan 0.000 0.426 8 G N 4.939 113.761 108.800 0.037 0.000 2.371 8 G HA2 0.609 4.569 3.960 -0.000 0.000 0.326 8 G HA3 0.609 4.569 3.960 -0.000 0.000 0.326 8 G C -0.783 174.138 174.900 0.035 0.000 1.127 8 G CA -0.362 44.760 45.100 0.035 0.000 0.885 8 G HN 0.348 nan 8.290 nan 0.000 0.477 9 V N 3.431 123.366 119.914 0.036 0.000 2.380 9 V HA 0.270 4.390 4.120 -0.000 0.000 0.268 9 V C -2.038 174.074 176.094 0.029 0.000 1.008 9 V CA -1.395 60.926 62.300 0.035 0.000 0.823 9 V CB 1.735 33.584 31.823 0.044 0.000 1.053 9 V HN 0.712 nan 8.190 nan 0.000 0.446 10 P HA 0.091 nan 4.420 nan 0.000 0.231 10 P C -0.166 177.145 177.300 0.019 0.000 1.756 10 P CA 0.187 63.298 63.100 0.018 0.000 0.990 10 P CB 0.277 31.987 31.700 0.016 0.000 1.973 11 M N 1.951 121.564 119.600 0.023 0.000 2.157 11 M HA 0.276 4.756 4.480 -0.000 0.000 0.354 11 M C -0.648 175.666 176.300 0.023 0.000 1.170 11 M CA -0.082 55.235 55.300 0.029 0.000 1.060 11 M CB 0.922 33.548 32.600 0.043 0.000 1.615 11 M HN -0.201 nan 8.290 nan 0.000 0.460 12 D N 5.527 125.942 120.400 0.025 0.000 2.735 12 D HA 0.245 4.885 4.640 -0.000 0.000 0.291 12 D C -0.868 175.458 176.300 0.043 0.000 1.205 12 D CA -0.105 53.906 54.000 0.019 0.000 0.777 12 D CB 0.256 41.059 40.800 0.004 0.000 1.234 12 D HN 0.673 nan 8.370 nan 0.000 0.520 13 L N 1.123 122.391 121.223 0.076 0.000 3.062 13 L HA 0.477 4.817 4.340 -0.000 0.000 0.255 13 L C 1.360 178.299 176.870 0.115 0.000 1.274 13 L CA -0.584 54.304 54.840 0.080 0.000 1.047 13 L CB 0.860 42.953 42.059 0.057 0.000 1.402 13 L HN 0.210 nan 8.230 nan 0.000 0.550 14 G N -0.693 108.219 108.800 0.187 0.000 2.588 14 G HA2 0.022 3.982 3.960 -0.000 0.000 0.278 14 G HA3 0.022 3.982 3.960 -0.000 0.000 0.278 14 G C 0.542 175.492 174.900 0.084 0.000 1.307 14 G CA -0.207 45.015 45.100 0.203 0.000 1.016 14 G HN 0.294 nan 8.290 nan 0.000 0.503 15 Q N -1.293 118.535 119.800 0.047 0.000 2.061 15 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 15 Q C 1.134 177.156 176.000 0.036 0.000 0.984 15 Q CA 1.722 57.539 55.803 0.024 0.000 0.846 15 Q CB -0.199 28.545 28.738 0.010 0.000 0.902 15 Q HN 0.611 nan 8.270 nan 0.000 0.421 16 T N -1.651 112.934 114.554 0.052 0.000 2.863 16 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 16 T C -0.614 174.115 174.700 0.047 0.000 1.009 16 T CA -1.078 61.047 62.100 0.041 0.000 0.989 16 T CB 1.883 70.771 68.868 0.033 0.000 1.004 16 T HN 0.147 nan 8.240 nan 0.000 0.455 17 R N 0.904 121.422 120.500 0.030 0.000 2.756 17 R HA 0.258 4.598 4.340 -0.000 0.000 0.264 17 R C 0.959 177.262 176.300 0.006 0.000 1.026 17 R CA -0.058 56.053 56.100 0.018 0.000 1.121 17 R CB 0.450 30.757 30.300 0.011 0.000 0.999 17 R HN 0.688 nan 8.270 nan 0.000 0.449 18 R N 0.385 120.876 120.500 -0.015 0.000 2.531 18 R HA 0.146 4.486 4.340 -0.000 0.000 0.316 18 R C 0.797 177.079 176.300 -0.030 0.000 0.955 18 R CA 0.467 56.548 56.100 -0.030 0.000 1.120 18 R CB 1.277 31.533 30.300 -0.073 0.000 1.361 18 R HN 1.025 nan 8.270 nan 0.000 0.534 19 G N 1.242 110.028 108.800 -0.023 0.000 2.179 19 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 19 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 19 G C 0.959 175.843 174.900 -0.025 0.000 0.977 19 G CA 0.572 45.660 45.100 -0.021 0.000 0.641 19 G HN 0.248 nan 8.290 nan 0.000 0.533 20 V N -0.164 119.729 119.914 -0.035 0.000 3.078 20 V HA -0.004 4.116 4.120 -0.000 0.000 0.265 20 V C 2.372 178.454 176.094 -0.021 0.000 1.122 20 V CA 2.227 64.506 62.300 -0.035 0.000 1.141 20 V CB -0.382 31.406 31.823 -0.059 0.000 0.735 20 V HN 0.584 nan 8.190 nan 0.000 0.498 21 D N 0.844 121.236 120.400 -0.014 0.000 2.218 21 D HA -0.248 4.392 4.640 -0.000 0.000 0.204 21 D C 1.849 178.148 176.300 -0.003 0.000 0.976 21 D CA 1.558 55.556 54.000 -0.003 0.000 0.853 21 D CB -0.321 40.480 40.800 0.002 0.000 0.939 21 D HN 0.520 nan 8.370 nan 0.000 0.481 22 M N 0.500 120.094 119.600 -0.010 0.000 2.618 22 M HA 0.144 4.624 4.480 -0.000 0.000 0.240 22 M C 2.171 178.465 176.300 -0.010 0.000 1.123 22 M CA 0.543 55.836 55.300 -0.012 0.000 1.060 22 M CB 0.148 32.734 32.600 -0.023 0.000 1.535 22 M HN 0.086 nan 8.290 nan 0.000 0.507 23 G N 2.267 111.063 108.800 -0.007 0.000 2.514 23 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 23 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 23 G C -1.013 173.894 174.900 0.011 0.000 1.198 23 G CA 0.804 45.903 45.100 -0.000 0.000 0.780 23 G HN 0.324 nan 8.290 nan 0.000 0.565 24 P HA -0.136 nan 4.420 nan 0.000 0.215 24 P C 2.337 179.652 177.300 0.025 0.000 1.157 24 P CA 2.042 65.155 63.100 0.022 0.000 0.874 24 P CB -0.151 31.562 31.700 0.022 0.000 0.790 25 S N -1.015 114.699 115.700 0.023 0.000 2.356 25 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 25 S C 1.980 176.613 174.600 0.055 0.000 1.032 25 S CA 1.538 59.760 58.200 0.036 0.000 1.005 25 S CB -1.103 62.110 63.200 0.022 0.000 0.867 25 S HN 0.067 nan 8.310 nan 0.000 0.449 26 A N 1.487 124.319 122.820 0.019 0.000 1.902 26 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 26 A C 2.306 179.930 177.584 0.067 0.000 1.181 26 A CA 1.741 53.783 52.037 0.009 0.000 0.623 26 A CB -0.696 18.285 19.000 -0.033 0.000 0.818 26 A HN 0.650 nan 8.150 nan 0.000 0.443 27 M N -1.357 118.269 119.600 0.043 0.000 2.229 27 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 27 M C 2.350 178.671 176.300 0.035 0.000 1.063 27 M CA 1.251 56.570 55.300 0.032 0.000 1.114 27 M CB -0.270 32.335 32.600 0.007 0.000 1.387 27 M HN 0.352 nan 8.290 nan 0.000 0.420 28 R N -0.846 119.683 120.500 0.048 0.000 2.075 28 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 28 R C 2.159 178.497 176.300 0.063 0.000 1.126 28 R CA 1.488 57.609 56.100 0.035 0.000 0.963 28 R CB -0.463 29.857 30.300 0.034 0.000 0.858 28 R HN 0.322 nan 8.270 nan 0.000 0.435 29 Y N 1.088 121.374 120.300 -0.025 0.000 2.224 29 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 29 Y C 2.029 177.913 175.900 -0.027 0.000 1.146 29 Y CA 1.350 59.436 58.100 -0.023 0.000 1.182 29 Y CB -0.173 38.276 38.460 -0.018 0.000 0.983 29 Y HN 0.048 nan 8.280 nan 0.000 0.524 30 A N -0.302 122.638 122.820 0.201 0.000 2.239 30 A HA 0.253 4.573 4.320 -0.000 0.000 0.209 30 A C 1.707 179.294 177.584 0.004 0.000 1.171 30 A CA 0.943 53.043 52.037 0.105 0.000 0.768 30 A CB -1.427 17.620 19.000 0.078 0.000 0.790 30 A HN 0.979 nan 8.150 nan 0.000 0.478 31 G N -1.451 107.333 108.800 -0.027 0.000 2.204 31 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 31 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 31 G C 0.820 175.681 174.900 -0.064 0.000 1.062 31 G CA 0.660 45.725 45.100 -0.058 0.000 0.798 31 G HN 1.080 nan 8.290 nan 0.000 0.496 32 V N 0.303 120.178 119.914 -0.066 0.000 2.343 32 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 32 V C 2.610 178.632 176.094 -0.120 0.000 1.051 32 V CA 2.403 64.642 62.300 -0.102 0.000 1.036 32 V CB -0.314 31.442 31.823 -0.111 0.000 0.654 32 V HN 0.508 nan 8.190 nan 0.000 0.451 33 I N 0.286 120.797 120.570 -0.098 0.000 2.142 33 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 33 I C 2.568 178.629 176.117 -0.093 0.000 1.078 33 I CA 1.932 63.173 61.300 -0.099 0.000 1.343 33 I CB -1.534 36.423 38.000 -0.071 0.000 1.046 33 I HN 0.389 nan 8.210 nan 0.000 0.405 34 E N 0.351 120.504 120.200 -0.079 0.000 2.085 34 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 34 E C 2.237 178.792 176.600 -0.074 0.000 0.994 34 E CA 1.109 57.467 56.400 -0.070 0.000 0.801 34 E CB -0.336 29.324 29.700 -0.066 0.000 0.743 34 E HN 0.217 nan 8.360 nan 0.000 0.453 35 R N 0.545 120.998 120.500 -0.079 0.000 2.083 35 R HA -0.054 4.286 4.340 -0.000 0.000 0.237 35 R C 2.013 178.264 176.300 -0.081 0.000 1.137 35 R CA 1.310 57.366 56.100 -0.073 0.000 0.951 35 R CB -0.516 29.741 30.300 -0.072 0.000 0.851 35 R HN 0.220 nan 8.270 nan 0.000 0.434 36 L N -0.088 121.061 121.223 -0.124 0.000 2.109 36 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 36 L C 2.231 179.083 176.870 -0.031 0.000 1.086 36 L CA 1.390 56.142 54.840 -0.147 0.000 0.760 36 L CB -0.470 41.369 42.059 -0.367 0.000 0.910 36 L HN 0.297 nan 8.230 nan 0.000 0.437 37 E N 0.258 120.423 120.200 -0.059 0.000 2.110 37 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 37 E C 2.296 178.838 176.600 -0.096 0.000 0.988 37 E CA 0.924 57.301 56.400 -0.038 0.000 0.804 37 E CB -0.047 29.628 29.700 -0.041 0.000 0.745 37 E HN 0.408 nan 8.360 nan 0.000 0.458 38 R N 0.395 120.818 120.500 -0.129 0.000 2.152 38 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 38 R C 2.014 178.038 176.300 -0.461 0.000 1.117 38 R CA 0.714 56.676 56.100 -0.229 0.000 0.981 38 R CB -0.144 30.073 30.300 -0.140 0.000 0.870 38 R HN 0.192 nan 8.270 nan 0.000 0.451 39 L N -0.255 120.814 121.223 -0.257 0.000 2.599 39 L HA 0.044 4.384 4.340 -0.000 0.000 0.230 39 L C -0.305 176.376 176.870 -0.315 0.000 1.141 39 L CA 0.348 55.056 54.840 -0.220 0.000 0.877 39 L CB -0.511 41.639 42.059 0.151 0.000 1.009 39 L HN 0.414 nan 8.230 nan 0.000 0.447 40 H N -4.535 114.511 119.070 -0.039 0.000 2.941 40 H HA -0.187 4.369 4.556 -0.000 0.000 0.279 40 H C -0.472 174.757 175.328 -0.164 0.000 1.247 40 H CA 0.072 56.057 56.048 -0.105 0.000 1.129 40 H CB -2.434 27.244 29.762 -0.140 0.000 1.313 40 H HN 0.244 nan 8.280 nan 0.000 0.384 41 Y N 0.848 121.130 120.300 -0.029 0.000 2.307 41 Y HA 0.244 4.794 4.550 -0.000 0.000 0.324 41 Y C 0.906 176.773 175.900 -0.055 0.000 1.238 41 Y CA -0.530 57.532 58.100 -0.063 0.000 1.280 41 Y CB 0.744 39.100 38.460 -0.172 0.000 1.248 41 Y HN 0.217 nan 8.280 nan 0.000 0.508 42 D N 3.634 124.115 120.400 0.135 0.000 2.380 42 D HA 0.241 4.881 4.640 -0.000 0.000 0.230 42 D C -1.112 175.220 176.300 0.053 0.000 1.154 42 D CA -0.021 54.020 54.000 0.067 0.000 0.859 42 D CB 0.091 40.923 40.800 0.053 0.000 1.045 42 D HN 0.541 nan 8.370 nan 0.000 0.495 43 I N 2.321 122.897 120.570 0.010 0.000 2.647 43 I HA 0.435 4.605 4.170 -0.000 0.000 0.295 43 I C -1.183 174.915 176.117 -0.031 0.000 1.078 43 I CA -0.732 60.544 61.300 -0.040 0.000 1.048 43 I CB 1.773 39.702 38.000 -0.118 0.000 1.239 43 I HN 0.436 nan 8.210 nan 0.000 0.421 44 E N 4.745 124.929 120.200 -0.027 0.000 2.336 44 E HA 0.418 4.768 4.350 -0.000 0.000 0.267 44 E C -1.750 174.839 176.600 -0.019 0.000 0.906 44 E CA -0.890 55.500 56.400 -0.016 0.000 0.781 44 E CB 2.274 31.974 29.700 0.000 0.000 1.261 44 E HN 0.346 nan 8.360 nan 0.000 0.436 45 D N 2.612 123.004 120.400 -0.014 0.000 2.453 45 D HA 0.191 4.831 4.640 -0.000 0.000 0.238 45 D C 0.425 176.726 176.300 0.002 0.000 1.088 45 D CA -0.540 53.455 54.000 -0.010 0.000 0.854 45 D CB 1.207 41.999 40.800 -0.015 0.000 1.076 45 D HN 0.593 nan 8.370 nan 0.000 0.533 46 L N 2.853 124.082 121.223 0.010 0.000 2.551 46 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 46 L C 1.583 178.462 176.870 0.015 0.000 1.153 46 L CA 0.635 55.484 54.840 0.015 0.000 0.851 46 L CB -0.687 41.385 42.059 0.021 0.000 0.959 46 L HN 0.684 nan 8.230 nan 0.000 0.451 47 G N -0.152 108.657 108.800 0.014 0.000 2.451 47 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.208 47 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.208 47 G C -1.240 173.672 174.900 0.020 0.000 1.248 47 G CA -0.543 44.566 45.100 0.015 0.000 0.989 47 G HN 0.125 nan 8.290 nan 0.000 0.559 48 D N 0.094 120.506 120.400 0.020 0.000 2.342 48 D HA 0.619 5.259 4.640 -0.000 0.000 0.243 48 D C 0.337 176.651 176.300 0.024 0.000 1.019 48 D CA -0.513 53.501 54.000 0.023 0.000 0.864 48 D CB 1.467 42.280 40.800 0.021 0.000 1.315 48 D HN 0.420 nan 8.370 nan 0.000 0.468 49 I N 2.901 123.488 120.570 0.027 0.000 2.441 49 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 49 I C -1.913 174.219 176.117 0.025 0.000 1.049 49 I CA -1.920 59.397 61.300 0.028 0.000 1.381 49 I CB 0.405 38.425 38.000 0.032 0.000 1.409 49 I HN 0.023 nan 8.210 nan 0.000 0.523 50 P HA 0.268 nan 4.420 nan 0.000 0.276 50 P C -0.880 176.433 177.300 0.021 0.000 1.230 50 P CA -0.185 62.927 63.100 0.020 0.000 0.776 50 P CB 1.226 32.937 31.700 0.018 0.000 0.888 51 I N 2.276 122.858 120.570 0.020 0.000 2.406 51 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 51 I C 1.183 177.310 176.117 0.017 0.000 0.999 51 I CA -0.595 60.717 61.300 0.020 0.000 1.124 51 I CB 1.230 39.243 38.000 0.022 0.000 1.289 51 I HN 0.381 nan 8.210 nan 0.000 0.441 52 G N 5.354 114.163 108.800 0.016 0.000 2.569 52 G HA2 0.280 4.240 3.960 -0.000 0.000 0.249 52 G HA3 0.280 4.240 3.960 -0.000 0.000 0.249 52 G C 0.154 175.062 174.900 0.013 0.000 1.216 52 G CA -0.548 44.560 45.100 0.013 0.000 0.845 52 G HN 0.752 nan 8.290 nan 0.000 0.568 53 K N -0.289 120.118 120.400 0.011 0.000 2.149 53 K HA 0.604 4.924 4.320 -0.000 0.000 0.245 53 K C 0.160 176.766 176.600 0.011 0.000 1.024 53 K CA -0.230 56.064 56.287 0.012 0.000 0.899 53 K CB 0.770 33.277 32.500 0.011 0.000 1.038 53 K HN 0.474 nan 8.250 nan 0.000 0.496 54 A N 1.158 123.985 122.820 0.012 0.000 2.282 54 A HA 0.217 4.537 4.320 -0.000 0.000 0.319 54 A C -0.371 177.218 177.584 0.008 0.000 1.121 54 A CA -0.957 51.086 52.037 0.010 0.000 0.836 54 A CB 0.326 19.335 19.000 0.015 0.000 1.146 54 A HN 0.868 nan 8.150 nan 0.000 0.494 55 E N 0.873 121.075 120.200 0.004 0.000 2.392 55 E HA 0.251 4.601 4.350 -0.000 0.000 0.259 55 E C -0.102 176.503 176.600 0.010 0.000 1.108 55 E CA -0.294 56.108 56.400 0.003 0.000 0.916 55 E CB 1.013 30.708 29.700 -0.007 0.000 0.989 55 E HN 0.663 nan 8.360 nan 0.000 0.432 56 R N 0.330 120.840 120.500 0.017 0.000 1.966 56 R HA 0.192 4.532 4.340 -0.000 0.000 0.191 56 R C 1.262 177.579 176.300 0.027 0.000 1.542 56 R CA 0.111 56.226 56.100 0.024 0.000 1.210 56 R CB -0.133 30.187 30.300 0.032 0.000 1.039 56 R HN 0.488 nan 8.270 nan 0.000 0.476 57 L N -2.275 118.974 121.223 0.044 0.000 1.906 57 L HA 0.171 4.511 4.340 -0.000 0.000 0.169 57 L C 0.389 177.303 176.870 0.073 0.000 1.261 57 L CA 0.408 55.279 54.840 0.051 0.000 1.110 57 L CB 0.240 42.334 42.059 0.058 0.000 2.318 57 L HN 0.240 nan 8.230 nan 0.000 0.489 58 H N 1.828 120.898 119.070 -0.000 0.000 2.820 58 H HA 0.347 4.903 4.556 -0.000 0.000 0.291 58 H C -0.858 174.470 175.328 -0.000 0.000 1.412 58 H CA 0.164 56.212 56.048 -0.000 0.000 1.176 58 H CB 0.146 29.908 29.762 0.000 0.000 1.467 58 H HN 0.291 nan 8.280 nan 0.000 0.517 59 E N 0.642 120.800 120.200 -0.070 0.000 2.393 59 E HA 0.169 4.519 4.350 -0.000 0.000 0.273 59 E C -0.420 176.133 176.600 -0.078 0.000 0.918 59 E CA -0.960 55.397 56.400 -0.072 0.000 0.773 59 E CB 1.847 31.539 29.700 -0.013 0.000 1.275 59 E HN 0.368 nan 8.360 nan 0.000 0.451 60 Q N 0.407 120.166 119.800 -0.069 0.000 2.289 60 Q HA 0.503 4.843 4.340 -0.000 0.000 0.273 60 Q C 0.028 176.003 176.000 -0.042 0.000 1.029 60 Q CA 0.214 55.983 55.803 -0.057 0.000 0.896 60 Q CB 0.985 29.695 28.738 -0.046 0.000 1.182 60 Q HN 0.674 nan 8.270 nan 0.000 0.385 61 G N 2.000 110.774 108.800 -0.042 0.000 2.498 61 G HA2 0.155 4.115 3.960 -0.000 0.000 0.301 61 G HA3 0.155 4.115 3.960 -0.000 0.000 0.301 61 G C -1.802 173.073 174.900 -0.042 0.000 1.577 61 G CA -0.847 44.228 45.100 -0.041 0.000 0.868 61 G HN 0.455 nan 8.290 nan 0.000 0.599 62 D N 0.616 120.985 120.400 -0.052 0.000 2.277 62 D HA 0.439 5.079 4.640 -0.000 0.000 0.249 62 D C 1.758 178.031 176.300 -0.046 0.000 1.134 62 D CA 0.316 54.287 54.000 -0.049 0.000 0.863 62 D CB 1.500 42.260 40.800 -0.066 0.000 1.143 62 D HN 0.284 nan 8.370 nan 0.000 0.458 63 S N 3.971 119.651 115.700 -0.032 0.000 2.423 63 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 63 S C 1.573 176.152 174.600 -0.035 0.000 1.014 63 S CA 0.502 58.685 58.200 -0.029 0.000 0.965 63 S CB -0.082 63.107 63.200 -0.019 0.000 0.785 63 S HN 0.536 nan 8.310 nan 0.000 0.495 64 R N 0.539 121.019 120.500 -0.034 0.000 2.299 64 R HA 0.344 4.684 4.340 -0.000 0.000 0.197 64 R C -0.283 175.985 176.300 -0.054 0.000 0.971 64 R CA 0.388 56.469 56.100 -0.033 0.000 1.030 64 R CB -0.116 30.178 30.300 -0.010 0.000 0.932 64 R HN 0.383 nan 8.270 nan 0.000 0.477 65 L N 2.053 123.230 121.223 -0.076 0.000 2.549 65 L HA 0.281 4.621 4.340 -0.000 0.000 0.260 65 L C -0.740 176.072 176.870 -0.096 0.000 1.109 65 L CA -0.752 54.025 54.840 -0.105 0.000 0.900 65 L CB 1.444 43.401 42.059 -0.171 0.000 1.119 65 L HN -0.134 nan 8.230 nan 0.000 0.471 66 R N 3.041 123.492 120.500 -0.081 0.000 2.484 66 R HA 0.074 4.413 4.340 -0.000 0.000 0.293 66 R C 0.423 176.692 176.300 -0.051 0.000 1.023 66 R CA -0.014 56.050 56.100 -0.059 0.000 1.037 66 R CB -0.029 30.239 30.300 -0.054 0.000 0.951 66 R HN 0.576 nan 8.270 nan 0.000 0.418 67 N N 1.424 120.100 118.700 -0.040 0.000 2.727 67 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 67 N C 0.935 176.420 175.510 -0.041 0.000 1.048 67 N CA 0.549 53.581 53.050 -0.029 0.000 0.714 67 N CB -0.653 37.830 38.487 -0.007 0.000 0.959 67 N HN 0.452 nan 8.380 nan 0.000 0.544 68 L N 0.765 121.945 121.223 -0.073 0.000 2.042 68 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 68 L C 2.339 179.169 176.870 -0.066 0.000 1.076 68 L CA 2.254 57.034 54.840 -0.100 0.000 0.749 68 L CB -0.387 41.559 42.059 -0.188 0.000 0.893 68 L HN 0.326 nan 8.230 nan 0.000 0.432 69 K N -0.868 119.502 120.400 -0.050 0.000 2.002 69 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 69 K C 2.041 178.634 176.600 -0.012 0.000 1.048 69 K CA 1.429 57.700 56.287 -0.027 0.000 0.930 69 K CB -0.339 32.149 32.500 -0.020 0.000 0.714 69 K HN 0.425 nan 8.250 nan 0.000 0.438 70 A N 0.619 123.434 122.820 -0.008 0.000 1.908 70 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 70 A C 2.271 179.860 177.584 0.008 0.000 1.181 70 A CA 1.781 53.820 52.037 0.003 0.000 0.627 70 A CB -0.755 18.248 19.000 0.005 0.000 0.818 70 A HN 0.200 nan 8.150 nan 0.000 0.445 71 V N -0.273 119.643 119.914 0.004 0.000 2.295 71 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 71 V C 3.068 179.170 176.094 0.014 0.000 1.049 71 V CA 2.058 64.366 62.300 0.014 0.000 1.024 71 V CB -1.192 30.635 31.823 0.007 0.000 0.648 71 V HN 0.632 nan 8.190 nan 0.000 0.447 72 A N -0.471 122.351 122.820 0.002 0.000 1.873 72 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 72 A C 2.156 179.749 177.584 0.015 0.000 1.186 72 A CA 1.804 53.846 52.037 0.007 0.000 0.616 72 A CB -0.482 18.519 19.000 0.002 0.000 0.823 72 A HN 0.628 nan 8.150 nan 0.000 0.442 73 E N -0.172 120.036 120.200 0.013 0.000 2.077 73 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 73 E C 2.309 178.922 176.600 0.022 0.000 0.989 73 E CA 0.958 57.368 56.400 0.017 0.000 0.800 73 E CB -0.300 29.408 29.700 0.013 0.000 0.746 73 E HN 0.616 nan 8.360 nan 0.000 0.452 74 A N 1.825 124.658 122.820 0.023 0.000 1.902 74 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 74 A C 1.937 179.541 177.584 0.033 0.000 1.181 74 A CA 1.272 53.326 52.037 0.028 0.000 0.623 74 A CB -0.401 18.617 19.000 0.030 0.000 0.818 74 A HN 0.134 nan 8.150 nan 0.000 0.443 75 N N -0.568 118.152 118.700 0.034 0.000 2.244 75 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 75 N C 1.723 177.253 175.510 0.034 0.000 1.016 75 N CA 1.456 54.528 53.050 0.037 0.000 0.866 75 N CB -0.151 38.358 38.487 0.036 0.000 0.980 75 N HN 0.583 nan 8.380 nan 0.000 0.430 76 E N 1.556 121.774 120.200 0.030 0.000 2.072 76 E HA -0.068 4.281 4.350 -0.000 0.000 0.191 76 E C 1.651 178.274 176.600 0.038 0.000 0.985 76 E CA 1.281 57.700 56.400 0.032 0.000 0.801 76 E CB 0.098 29.814 29.700 0.028 0.000 0.750 76 E HN 0.264 nan 8.360 nan 0.000 0.452 77 K N -0.161 120.260 120.400 0.035 0.000 2.057 77 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 77 K C 2.150 178.775 176.600 0.041 0.000 1.050 77 K CA 1.157 57.466 56.287 0.036 0.000 0.935 77 K CB -0.304 32.215 32.500 0.031 0.000 0.715 77 K HN 0.141 nan 8.250 nan 0.000 0.439 78 L N 1.460 122.709 121.223 0.042 0.000 2.046 78 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 78 L C 2.267 179.168 176.870 0.053 0.000 1.077 78 L CA 1.795 56.663 54.840 0.047 0.000 0.747 78 L CB -0.757 41.331 42.059 0.049 0.000 0.896 78 L HN 0.127 nan 8.230 nan 0.000 0.432 79 A N -0.329 122.524 122.820 0.055 0.000 1.908 79 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 79 A C 2.470 180.104 177.584 0.083 0.000 1.181 79 A CA 2.135 54.215 52.037 0.071 0.000 0.627 79 A CB -1.258 17.784 19.000 0.069 0.000 0.818 79 A HN 0.615 nan 8.150 nan 0.000 0.445 80 A N -0.193 122.669 122.820 0.070 0.000 1.858 80 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 80 A C 2.559 180.181 177.584 0.064 0.000 1.190 80 A CA 2.289 54.367 52.037 0.068 0.000 0.617 80 A CB -1.181 17.851 19.000 0.053 0.000 0.827 80 A HN 1.126 nan 8.150 nan 0.000 0.443 81 A N -0.594 122.258 122.820 0.053 0.000 1.883 81 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 81 A C 2.256 179.869 177.584 0.048 0.000 1.186 81 A CA 1.987 54.052 52.037 0.046 0.000 0.624 81 A CB -1.079 17.946 19.000 0.042 0.000 0.822 81 A HN 0.433 nan 8.150 nan 0.000 0.444 82 V N 0.676 120.621 119.914 0.053 0.000 2.343 82 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 82 V C 2.440 178.561 176.094 0.045 0.000 1.051 82 V CA 2.405 64.731 62.300 0.044 0.000 1.036 82 V CB -0.818 31.032 31.823 0.046 0.000 0.654 82 V HN 0.694 nan 8.190 nan 0.000 0.451 83 D N -0.308 120.149 120.400 0.096 0.000 2.116 83 D HA -0.240 4.400 4.640 -0.000 0.000 0.193 83 D C 2.186 178.542 176.300 0.094 0.000 0.998 83 D CA 1.704 55.807 54.000 0.172 0.000 0.836 83 D CB -0.097 40.819 40.800 0.192 0.000 0.951 83 D HN 0.339 nan 8.370 nan 0.000 0.449 84 Q N -0.141 119.700 119.800 0.068 0.000 2.084 84 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 84 Q C 2.310 178.319 176.000 0.015 0.000 0.978 84 Q CA 0.861 56.691 55.803 0.045 0.000 0.844 84 Q CB -0.488 28.275 28.738 0.041 0.000 0.898 84 Q HN 0.229 nan 8.270 nan 0.000 0.426 85 V N -0.683 119.236 119.914 0.008 0.000 2.287 85 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 85 V C 2.189 178.261 176.094 -0.036 0.000 1.053 85 V CA 1.686 63.987 62.300 0.002 0.000 1.027 85 V CB -0.618 31.215 31.823 0.016 0.000 0.646 85 V HN 0.194 nan 8.190 nan 0.000 0.447 86 V N -0.555 119.292 119.914 -0.112 0.000 2.343 86 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 86 V C 2.572 178.536 176.094 -0.215 0.000 1.051 86 V CA 1.731 63.884 62.300 -0.245 0.000 1.036 86 V CB -0.750 30.725 31.823 -0.580 0.000 0.654 86 V HN 0.537 nan 8.190 nan 0.000 0.451 87 Q N 0.370 120.089 119.800 -0.134 0.000 2.112 87 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 87 Q C 2.268 178.262 176.000 -0.009 0.000 0.987 87 Q CA 1.514 57.309 55.803 -0.014 0.000 0.858 87 Q CB -0.377 28.390 28.738 0.048 0.000 0.905 87 Q HN 0.624 nan 8.270 nan 0.000 0.420 88 R N -0.375 120.121 120.500 -0.006 0.000 2.339 88 R HA 0.047 4.387 4.340 -0.000 0.000 0.199 88 R C 1.057 177.365 176.300 0.013 0.000 1.018 88 R CA 0.577 56.683 56.100 0.009 0.000 1.036 88 R CB -0.039 30.270 30.300 0.017 0.000 0.899 88 R HN 0.400 nan 8.270 nan 0.000 0.473 89 G N 1.865 110.665 108.800 0.000 0.000 2.160 89 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.251 89 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.251 89 G C -0.074 174.861 174.900 0.058 0.000 1.008 89 G CA 0.118 45.230 45.100 0.021 0.000 0.724 89 G HN 0.313 nan 8.290 nan 0.000 0.514 90 R N -1.235 119.300 120.500 0.058 0.000 2.720 90 R HA 0.646 4.986 4.340 -0.000 0.000 0.272 90 R C -0.486 175.908 176.300 0.156 0.000 0.991 90 R CA -0.978 55.189 56.100 0.111 0.000 1.010 90 R CB 1.065 31.415 30.300 0.084 0.000 1.141 90 R HN 0.150 nan 8.270 nan 0.000 0.494 91 F N 4.522 124.510 119.950 0.063 0.000 2.421 91 F HA 0.311 4.838 4.527 -0.000 0.000 0.358 91 F C -2.041 173.803 175.800 0.074 0.000 1.115 91 F CA -2.649 55.409 58.000 0.097 0.000 1.160 91 F CB 0.932 40.019 39.000 0.144 0.000 1.123 91 F HN 0.264 nan 8.300 nan 0.000 0.508 92 P HA 0.181 nan 4.420 nan 0.000 0.287 92 P C -1.273 176.137 177.300 0.184 0.000 1.281 92 P CA -0.341 62.794 63.100 0.059 0.000 0.781 92 P CB 1.791 33.472 31.700 -0.030 0.000 0.903 93 L N 5.990 127.389 121.223 0.292 0.000 2.353 93 L HA 0.319 4.658 4.340 -0.000 0.000 0.270 93 L C -0.922 176.069 176.870 0.202 0.000 1.003 93 L CA -0.697 54.352 54.840 0.349 0.000 0.862 93 L CB 1.337 43.575 42.059 0.300 0.000 1.221 93 L HN 0.044 nan 8.230 nan 0.000 0.430 94 V N 6.018 126.053 119.914 0.201 0.000 2.439 94 V HA 0.445 4.565 4.120 -0.000 0.000 0.282 94 V C 0.221 176.400 176.094 0.142 0.000 1.039 94 V CA -0.527 61.857 62.300 0.141 0.000 0.913 94 V CB 1.450 33.347 31.823 0.124 0.000 0.983 94 V HN 0.564 nan 8.190 nan 0.000 0.460 95 L N 4.217 125.499 121.223 0.098 0.000 2.334 95 L HA 0.942 5.282 4.340 -0.000 0.000 0.276 95 L C 0.564 177.467 176.870 0.055 0.000 1.014 95 L CA -0.132 54.759 54.840 0.085 0.000 0.815 95 L CB 1.825 43.918 42.059 0.055 0.000 1.268 95 L HN 0.826 nan 8.230 nan 0.000 0.428 96 G N 0.600 109.422 108.800 0.037 0.000 2.749 96 G HA2 0.615 4.575 3.960 -0.000 0.000 0.300 96 G HA3 0.615 4.575 3.960 -0.000 0.000 0.300 96 G C -0.509 174.389 174.900 -0.003 0.000 1.352 96 G CA 0.129 45.239 45.100 0.017 0.000 0.789 96 G HN 0.708 nan 8.290 nan 0.000 0.509 97 G N -1.065 107.734 108.800 -0.002 0.000 3.198 97 G HA2 0.421 4.381 3.960 -0.000 0.000 0.203 97 G HA3 0.421 4.381 3.960 -0.000 0.000 0.203 97 G C -0.485 174.403 174.900 -0.021 0.000 1.950 97 G CA -0.094 44.997 45.100 -0.014 0.000 0.798 97 G HN 0.512 nan 8.290 nan 0.000 0.720 98 D N -0.157 120.243 120.400 -0.000 0.000 2.548 98 D HA -0.010 4.630 4.640 -0.000 0.000 0.231 98 D C 0.808 177.173 176.300 0.109 0.000 1.142 98 D CA 0.523 54.544 54.000 0.035 0.000 0.866 98 D CB 0.658 41.520 40.800 0.103 0.000 1.190 98 D HN 0.502 nan 8.370 nan 0.000 0.469 99 H N 0.568 119.666 119.070 0.048 0.000 2.559 99 H HA -0.038 4.518 4.556 -0.000 0.000 0.273 99 H C 1.447 176.861 175.328 0.144 0.000 1.000 99 H CA 0.206 56.294 56.048 0.068 0.000 1.195 99 H CB 0.515 30.329 29.762 0.088 0.000 1.368 99 H HN 0.222 nan 8.280 nan 0.000 0.592 100 S N 0.664 116.531 115.700 0.279 0.000 2.419 100 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 100 S C 2.093 176.797 174.600 0.173 0.000 1.019 100 S CA 1.220 59.540 58.200 0.201 0.000 0.982 100 S CB -0.274 63.018 63.200 0.153 0.000 0.789 100 S HN 0.638 nan 8.310 nan 0.000 0.490 101 I N -0.126 120.544 120.570 0.166 0.000 2.850 101 I HA -0.011 4.159 4.170 -0.000 0.000 0.266 101 I C 2.128 178.337 176.117 0.152 0.000 1.257 101 I CA 0.887 62.264 61.300 0.129 0.000 1.465 101 I CB -0.501 37.557 38.000 0.096 0.000 1.091 101 I HN 0.170 nan 8.210 nan 0.000 0.467 102 A N 2.151 125.114 122.820 0.238 0.000 1.972 102 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 102 A C 2.261 179.955 177.584 0.184 0.000 1.169 102 A CA 1.615 53.813 52.037 0.268 0.000 0.635 102 A CB -0.772 18.489 19.000 0.436 0.000 0.810 102 A HN 0.577 nan 8.150 nan 0.000 0.446 103 I N -0.398 120.263 120.570 0.151 0.000 2.179 103 I HA -0.223 3.946 4.170 -0.000 0.000 0.242 103 I C 2.705 178.845 176.117 0.039 0.000 1.088 103 I CA 1.303 62.649 61.300 0.077 0.000 1.357 103 I CB -0.660 37.373 38.000 0.056 0.000 1.051 103 I HN 0.388 nan 8.210 nan 0.000 0.409 104 G N 0.062 108.894 108.800 0.052 0.000 2.402 104 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.216 104 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.216 104 G C 1.660 176.581 174.900 0.035 0.000 1.162 104 G CA 1.240 46.364 45.100 0.041 0.000 0.777 104 G HN 0.290 nan 8.290 nan 0.000 0.539 105 T N 1.413 115.987 114.554 0.033 0.000 2.746 105 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 105 T C 2.406 177.050 174.700 -0.094 0.000 1.039 105 T CA 0.845 62.936 62.100 -0.015 0.000 1.142 105 T CB -0.191 68.675 68.868 -0.003 0.000 0.866 105 T HN 0.124 nan 8.240 nan 0.000 0.444 106 L N 0.614 121.780 121.223 -0.094 0.000 2.141 106 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 106 L C 2.996 179.876 176.870 0.018 0.000 1.094 106 L CA 0.892 55.679 54.840 -0.088 0.000 0.763 106 L CB -0.589 41.458 42.059 -0.020 0.000 0.908 106 L HN 0.243 nan 8.230 nan 0.000 0.437 107 A N 0.202 123.024 122.820 0.003 0.000 1.902 107 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 107 A C 2.362 180.069 177.584 0.204 0.000 1.181 107 A CA 1.812 53.857 52.037 0.013 0.000 0.623 107 A CB -1.157 17.818 19.000 -0.043 0.000 0.818 107 A HN 0.436 nan 8.150 nan 0.000 0.443 108 G N -1.193 107.695 108.800 0.148 0.000 2.430 108 G HA2 0.072 4.031 3.960 -0.000 0.000 0.216 108 G HA3 0.072 4.031 3.960 -0.000 0.000 0.216 108 G C 1.406 176.466 174.900 0.266 0.000 1.146 108 G CA 1.138 46.352 45.100 0.191 0.000 0.793 108 G HN 0.310 nan 8.290 nan 0.000 0.537 109 V N 1.230 121.264 119.914 0.199 0.000 2.341 109 V HA 0.072 4.192 4.120 -0.000 0.000 0.240 109 V C 3.245 179.593 176.094 0.424 0.000 1.035 109 V CA 1.560 64.011 62.300 0.251 0.000 1.033 109 V CB -0.811 31.034 31.823 0.038 0.000 0.678 109 V HN 0.401 nan 8.190 nan 0.000 0.464 110 A N 1.669 124.677 122.820 0.314 0.000 1.915 110 A HA -0.366 3.954 4.320 -0.000 0.000 0.220 110 A C 2.160 179.936 177.584 0.321 0.000 1.198 110 A CA 2.962 55.207 52.037 0.347 0.000 0.647 110 A CB -0.806 18.385 19.000 0.318 0.000 0.825 110 A HN 0.770 nan 8.150 nan 0.000 0.456 111 K N -1.174 119.341 120.400 0.191 0.000 2.362 111 K HA -0.211 4.109 4.320 -0.000 0.000 0.202 111 K C 1.043 177.492 176.600 -0.251 0.000 1.045 111 K CA 1.966 58.114 56.287 -0.232 0.000 0.936 111 K CB -0.559 31.625 32.500 -0.525 0.000 0.747 111 K HN 0.671 nan 8.250 nan 0.000 0.467 112 H N -1.242 117.826 119.070 -0.002 0.000 2.526 112 H HA 0.224 4.780 4.556 -0.000 0.000 0.274 112 H C -0.826 174.226 175.328 -0.459 0.000 0.999 112 H CA 0.027 55.948 56.048 -0.211 0.000 1.157 112 H CB 0.114 29.714 29.762 -0.269 0.000 1.407 112 H HN 0.138 nan 8.280 nan 0.000 0.568 113 Y N -0.817 119.532 120.300 0.082 0.000 2.524 113 Y HA 0.197 4.747 4.550 -0.000 0.000 0.347 113 Y C 0.924 176.845 175.900 0.034 0.000 1.005 113 Y CA -1.041 57.094 58.100 0.059 0.000 1.025 113 Y CB 1.777 40.277 38.460 0.068 0.000 1.275 113 Y HN -0.013 nan 8.280 nan 0.000 0.460 114 E N 1.349 121.647 120.200 0.163 0.000 2.046 114 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 114 E C -0.099 176.574 176.600 0.121 0.000 0.982 114 E CA 1.052 57.513 56.400 0.102 0.000 0.800 114 E CB 0.172 29.910 29.700 0.064 0.000 0.756 114 E HN 0.402 nan 8.360 nan 0.000 0.449 115 R N 0.819 121.381 120.500 0.104 0.000 2.547 115 R HA 0.253 4.592 4.340 -0.000 0.000 0.280 115 R C -1.305 174.972 176.300 -0.037 0.000 1.630 115 R CA -0.253 55.858 56.100 0.018 0.000 1.470 115 R CB 0.972 31.174 30.300 -0.163 0.000 1.178 115 R HN -0.029 nan 8.270 nan 0.000 0.591 116 L N 1.446 122.711 121.223 0.070 0.000 2.360 116 L HA 0.567 4.907 4.340 -0.000 0.000 0.276 116 L C 0.384 177.276 176.870 0.036 0.000 1.121 116 L CA 0.410 55.240 54.840 -0.016 0.000 0.845 116 L CB 0.935 43.001 42.059 0.011 0.000 1.143 116 L HN 0.584 nan 8.230 nan 0.000 0.452 117 G N 4.099 112.893 108.800 -0.010 0.000 2.488 117 G HA2 0.637 4.597 3.960 -0.000 0.000 0.318 117 G HA3 0.637 4.597 3.960 -0.000 0.000 0.318 117 G C -1.485 173.504 174.900 0.149 0.000 1.188 117 G CA -0.540 44.619 45.100 0.098 0.000 0.944 117 G HN 0.580 nan 8.290 nan 0.000 0.495 118 V N 0.593 120.637 119.914 0.218 0.000 2.733 118 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 118 V C -0.594 175.655 176.094 0.258 0.000 1.084 118 V CA -0.496 61.961 62.300 0.261 0.000 0.905 118 V CB 1.918 33.960 31.823 0.364 0.000 1.010 118 V HN 0.650 nan 8.190 nan 0.000 0.424 119 I N 3.926 124.616 120.570 0.199 0.000 2.354 119 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 119 I C -0.775 175.486 176.117 0.240 0.000 1.007 119 I CA -0.199 61.221 61.300 0.201 0.000 1.167 119 I CB 1.196 39.265 38.000 0.114 0.000 1.320 119 I HN 0.654 nan 8.210 nan 0.000 0.458 120 W N 8.289 129.659 121.300 0.117 0.000 2.295 120 W HA 0.255 4.915 4.660 -0.000 0.000 0.333 120 W C -1.419 175.194 176.519 0.158 0.000 0.990 120 W CA -0.711 56.713 57.345 0.131 0.000 1.453 120 W CB 1.012 30.530 29.460 0.097 0.000 1.263 120 W HN 0.411 nan 8.180 nan 0.000 0.380 121 Y N 5.877 126.155 120.300 -0.038 0.000 2.477 121 Y HA 0.255 4.804 4.550 -0.000 0.000 0.349 121 Y C -0.265 175.619 175.900 -0.028 0.000 0.977 121 Y CA 0.881 58.962 58.100 -0.030 0.000 1.214 121 Y CB 0.182 38.558 38.460 -0.139 0.000 1.124 121 Y HN 0.309 nan 8.280 nan 0.000 0.521 122 D N 2.557 123.034 120.400 0.129 0.000 2.683 122 D HA 0.302 4.942 4.640 -0.000 0.000 0.246 122 D C -0.326 176.057 176.300 0.138 0.000 1.238 122 D CA -0.014 54.111 54.000 0.208 0.000 0.759 122 D CB 1.798 42.841 40.800 0.405 0.000 1.349 122 D HN 0.484 nan 8.370 nan 0.000 0.426 123 A N 0.981 123.886 122.820 0.142 0.000 2.123 123 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 123 A C 0.292 177.759 177.584 -0.195 0.000 1.152 123 A CA 1.119 53.117 52.037 -0.065 0.000 0.728 123 A CB -0.282 18.622 19.000 -0.159 0.000 0.814 123 A HN 0.526 nan 8.150 nan 0.000 0.464 124 H N -3.567 115.589 119.070 0.143 0.000 2.710 124 H HA 0.543 5.099 4.556 -0.000 0.000 0.361 124 H C 1.402 176.818 175.328 0.147 0.000 1.175 124 H CA -0.062 56.062 56.048 0.126 0.000 1.206 124 H CB 1.475 31.319 29.762 0.136 0.000 1.750 124 H HN 0.026 nan 8.280 nan 0.000 0.553 125 G N -0.658 108.241 108.800 0.165 0.000 2.453 125 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.215 125 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.215 125 G C -0.340 174.449 174.900 -0.184 0.000 1.147 125 G CA 0.379 45.474 45.100 -0.009 0.000 0.802 125 G HN 0.800 nan 8.290 nan 0.000 0.535 126 D N -1.241 119.114 120.400 -0.076 0.000 2.800 126 D HA -0.158 4.482 4.640 -0.000 0.000 0.232 126 D C 1.152 177.227 176.300 -0.375 0.000 1.137 126 D CA 1.115 55.018 54.000 -0.162 0.000 0.718 126 D CB -1.605 39.157 40.800 -0.064 0.000 1.084 126 D HN 0.626 nan 8.370 nan 0.000 0.432 127 V N -3.180 116.492 119.914 -0.403 0.000 3.006 127 V HA 0.305 4.425 4.120 -0.000 0.000 0.357 127 V C 0.789 176.513 176.094 -0.616 0.000 1.377 127 V CA -0.774 61.116 62.300 -0.682 0.000 1.198 127 V CB 0.471 31.742 31.823 -0.920 0.000 1.216 127 V HN 0.015 nan 8.190 nan 0.000 0.520 128 N N 2.363 120.861 118.700 -0.337 0.000 2.408 128 N HA 0.557 5.297 4.740 -0.000 0.000 0.260 128 N C 0.356 175.748 175.510 -0.196 0.000 1.242 128 N CA 0.784 53.699 53.050 -0.224 0.000 0.959 128 N CB 1.923 40.328 38.487 -0.136 0.000 1.201 128 N HN 0.759 nan 8.380 nan 0.000 0.511 129 T N -3.935 110.551 114.554 -0.113 0.000 2.864 129 T HA 0.586 4.936 4.350 -0.000 0.000 0.289 129 T C 1.038 175.722 174.700 -0.027 0.000 1.082 129 T CA -0.553 61.517 62.100 -0.049 0.000 1.009 129 T CB 1.167 70.037 68.868 0.003 0.000 1.234 129 T HN 0.333 nan 8.240 nan 0.000 0.526 130 A N 0.387 123.210 122.820 0.006 0.000 1.978 130 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 130 A C 2.123 179.710 177.584 0.004 0.000 1.170 130 A CA 1.504 53.546 52.037 0.008 0.000 0.636 130 A CB -0.872 18.158 19.000 0.050 0.000 0.810 130 A HN 0.850 nan 8.150 nan 0.000 0.448 131 E N -0.290 119.918 120.200 0.013 0.000 2.072 131 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 131 E C 2.182 178.781 176.600 -0.001 0.000 0.985 131 E CA 1.875 58.282 56.400 0.011 0.000 0.801 131 E CB -0.943 28.770 29.700 0.022 0.000 0.750 131 E HN 0.820 nan 8.360 nan 0.000 0.452 132 T N -1.649 112.898 114.554 -0.011 0.000 3.057 132 T HA 0.066 4.416 4.350 -0.000 0.000 0.254 132 T C 1.311 175.992 174.700 -0.031 0.000 1.094 132 T CA 0.132 62.220 62.100 -0.020 0.000 1.088 132 T CB 0.108 68.960 68.868 -0.028 0.000 0.934 132 T HN -0.058 nan 8.240 nan 0.000 0.497 133 S N 2.786 118.461 115.700 -0.041 0.000 2.498 133 S HA 0.231 4.701 4.470 -0.000 0.000 0.281 133 S C -1.492 173.087 174.600 -0.036 0.000 1.265 133 S CA -1.216 56.955 58.200 -0.049 0.000 1.071 133 S CB 0.848 64.006 63.200 -0.069 0.000 0.894 133 S HN 0.152 nan 8.310 nan 0.000 0.491 134 P HA -0.019 nan 4.420 nan 0.000 0.220 134 P C 1.285 178.571 177.300 -0.023 0.000 1.152 134 P CA 0.707 63.796 63.100 -0.018 0.000 0.812 134 P CB 0.127 31.822 31.700 -0.008 0.000 0.792 135 S N -2.397 113.281 115.700 -0.037 0.000 2.475 135 S HA 0.297 4.767 4.470 -0.000 0.000 0.224 135 S C 1.781 176.343 174.600 -0.063 0.000 1.042 135 S CA 0.639 58.813 58.200 -0.044 0.000 0.935 135 S CB -0.874 62.295 63.200 -0.052 0.000 0.801 135 S HN 0.231 nan 8.310 nan 0.000 0.509 136 G N 1.723 110.474 108.800 -0.082 0.000 2.157 136 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 136 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 136 G C -0.315 174.503 174.900 -0.136 0.000 0.979 136 G CA -0.096 44.951 45.100 -0.088 0.000 0.650 136 G HN 0.497 nan 8.290 nan 0.000 0.529 137 N N 0.414 118.987 118.700 -0.211 0.000 2.452 137 N HA 0.344 5.084 4.740 -0.000 0.000 0.266 137 N C 1.765 177.049 175.510 -0.376 0.000 1.175 137 N CA -0.111 52.704 53.050 -0.391 0.000 0.945 137 N CB 0.786 38.814 38.487 -0.766 0.000 1.063 137 N HN 0.260 nan 8.380 nan 0.000 0.472 138 I N 1.642 122.059 120.570 -0.254 0.000 2.614 138 I HA -0.259 3.911 4.170 -0.000 0.000 0.258 138 I C 1.543 177.613 176.117 -0.080 0.000 1.189 138 I CA 0.861 62.082 61.300 -0.132 0.000 1.462 138 I CB -0.309 37.658 38.000 -0.055 0.000 1.092 138 I HN 0.600 nan 8.210 nan 0.000 0.442 139 H N -0.320 118.757 119.070 0.013 0.000 2.561 139 H HA 0.054 4.610 4.556 -0.000 0.000 0.278 139 H C 1.849 177.191 175.328 0.022 0.000 1.014 139 H CA 0.889 56.962 56.048 0.041 0.000 1.211 139 H CB -0.770 29.019 29.762 0.046 0.000 1.365 139 H HN 0.208 nan 8.280 nan 0.000 0.594 140 G N -0.356 108.412 108.800 -0.053 0.000 3.233 140 G HA2 0.199 4.159 3.960 -0.000 0.000 0.234 140 G HA3 0.199 4.159 3.960 -0.000 0.000 0.234 140 G C 0.859 175.709 174.900 -0.083 0.000 1.137 140 G CA -0.088 44.992 45.100 -0.034 0.000 0.763 140 G HN 0.441 nan 8.290 nan 0.000 0.549 141 M N 0.346 119.898 119.600 -0.081 0.000 2.279 141 M HA 0.179 4.658 4.480 -0.000 0.000 0.306 141 M C -1.020 175.213 176.300 -0.112 0.000 0.965 141 M CA -0.427 54.799 55.300 -0.124 0.000 1.038 141 M CB 0.857 33.398 32.600 -0.097 0.000 1.636 141 M HN -0.088 nan 8.290 nan 0.000 0.574 142 P HA -0.216 nan 4.420 nan 0.000 0.217 142 P C 1.522 178.760 177.300 -0.105 0.000 1.151 142 P CA 1.323 64.444 63.100 0.035 0.000 0.849 142 P CB 0.117 31.960 31.700 0.239 0.000 0.787 143 L N -0.057 120.883 121.223 -0.471 0.000 2.044 143 L HA 0.033 4.373 4.340 -0.000 0.000 0.205 143 L C 2.645 179.321 176.870 -0.324 0.000 1.075 143 L CA 1.959 56.379 54.840 -0.700 0.000 0.747 143 L CB -1.702 39.569 42.059 -1.313 0.000 0.903 143 L HN -0.082 nan 8.230 nan 0.000 0.435 144 A N -0.177 122.422 122.820 -0.368 0.000 1.865 144 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 144 A C 2.478 180.088 177.584 0.043 0.000 1.191 144 A CA 2.310 54.189 52.037 -0.263 0.000 0.623 144 A CB -1.397 17.285 19.000 -0.531 0.000 0.826 144 A HN 0.579 nan 8.150 nan 0.000 0.444 145 A N -0.616 122.186 122.820 -0.030 0.000 1.917 145 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 145 A C 2.417 179.997 177.584 -0.007 0.000 1.182 145 A CA 2.326 54.363 52.037 -0.000 0.000 0.633 145 A CB -0.978 18.015 19.000 -0.012 0.000 0.819 145 A HN 0.493 nan 8.150 nan 0.000 0.448 146 S N -0.526 115.171 115.700 -0.004 0.000 2.447 146 S HA 0.027 4.497 4.470 -0.000 0.000 0.233 146 S C 1.486 176.105 174.600 0.032 0.000 1.006 146 S CA 0.989 59.191 58.200 0.003 0.000 0.957 146 S CB -0.290 62.936 63.200 0.043 0.000 0.773 146 S HN 0.500 nan 8.310 nan 0.000 0.507 147 L N 0.529 121.820 121.223 0.113 0.000 2.599 147 L HA 0.190 4.530 4.340 -0.000 0.000 0.230 147 L C 1.540 178.423 176.870 0.022 0.000 1.141 147 L CA 0.388 55.365 54.840 0.228 0.000 0.877 147 L CB -0.241 42.125 42.059 0.511 0.000 1.009 147 L HN 0.499 nan 8.230 nan 0.000 0.447 148 G N -0.250 108.464 108.800 -0.142 0.000 2.134 148 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.209 148 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.209 148 G C -0.172 174.300 174.900 -0.714 0.000 0.993 148 G CA -0.588 44.244 45.100 -0.447 0.000 0.669 148 G HN 0.179 nan 8.290 nan 0.000 0.519 149 F N 0.445 120.421 119.950 0.044 0.000 2.445 149 F HA 0.686 5.213 4.527 -0.000 0.000 0.348 149 F C 0.793 176.594 175.800 0.002 0.000 1.125 149 F CA 0.092 58.128 58.000 0.061 0.000 0.983 149 F CB 1.993 41.115 39.000 0.204 0.000 1.198 149 F HN 0.694 nan 8.300 nan 0.000 0.436 150 G N 0.998 109.865 108.800 0.112 0.000 2.369 150 G HA2 0.035 3.995 3.960 -0.000 0.000 0.293 150 G HA3 0.035 3.995 3.960 -0.000 0.000 0.293 150 G C -1.745 173.186 174.900 0.052 0.000 1.301 150 G CA -1.249 43.897 45.100 0.076 0.000 0.913 150 G HN 0.688 nan 8.290 nan 0.000 0.540 151 H N 1.211 120.274 119.070 -0.012 0.000 3.094 151 H HA 0.078 4.634 4.556 -0.000 0.000 0.320 151 H C -1.206 174.106 175.328 -0.026 0.000 1.000 151 H CA 0.279 56.317 56.048 -0.017 0.000 1.413 151 H CB 1.487 31.238 29.762 -0.019 0.000 1.405 151 H HN 0.096 nan 8.280 nan 0.000 0.586 152 P HA -0.170 nan 4.420 nan 0.000 0.216 152 P C 1.150 178.476 177.300 0.044 0.000 1.150 152 P CA 2.069 65.104 63.100 -0.108 0.000 0.843 152 P CB 0.023 31.613 31.700 -0.184 0.000 0.787 153 A N -1.050 121.943 122.820 0.288 0.000 1.978 153 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 153 A C 2.098 179.748 177.584 0.110 0.000 1.170 153 A CA 1.619 53.803 52.037 0.244 0.000 0.636 153 A CB -1.445 17.721 19.000 0.278 0.000 0.810 153 A HN 0.175 nan 8.150 nan 0.000 0.448 154 L N -1.257 120.032 121.223 0.109 0.000 2.286 154 L HA -0.026 4.314 4.340 -0.000 0.000 0.203 154 L C 2.815 179.681 176.870 -0.006 0.000 1.068 154 L CA 1.296 56.159 54.840 0.038 0.000 0.811 154 L CB -0.862 41.220 42.059 0.038 0.000 0.989 154 L HN 0.520 nan 8.230 nan 0.000 0.467 155 T N -3.172 111.372 114.554 -0.016 0.000 2.962 155 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 155 T C 1.667 176.304 174.700 -0.105 0.000 1.088 155 T CA 0.773 62.831 62.100 -0.071 0.000 1.127 155 T CB -0.097 68.717 68.868 -0.089 0.000 0.883 155 T HN 0.169 nan 8.240 nan 0.000 0.493 156 Q N 0.349 120.107 119.800 -0.071 0.000 2.319 156 Q HA 0.332 4.672 4.340 -0.000 0.000 0.202 156 Q C 0.683 176.637 176.000 -0.076 0.000 0.896 156 Q CA -0.187 55.572 55.803 -0.072 0.000 0.942 156 Q CB 0.008 28.726 28.738 -0.033 0.000 1.083 156 Q HN 0.526 nan 8.270 nan 0.000 0.510 157 I N 1.176 121.700 120.570 -0.076 0.000 2.919 157 I HA -0.116 4.054 4.170 -0.000 0.000 0.303 157 I C 1.483 177.545 176.117 -0.092 0.000 1.221 157 I CA 1.719 62.985 61.300 -0.056 0.000 1.444 157 I CB -0.447 37.527 38.000 -0.044 0.000 1.331 157 I HN 0.483 nan 8.210 nan 0.000 0.572 158 G N 4.573 113.375 108.800 0.003 0.000 2.176 158 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.253 158 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.253 158 G C 0.963 175.999 174.900 0.226 0.000 0.979 158 G CA 0.241 45.402 45.100 0.100 0.000 0.641 158 G HN 1.790 nan 8.290 nan 0.000 0.530 159 G N -1.722 107.155 108.800 0.127 0.000 2.149 159 G HA2 0.228 4.187 3.960 -0.000 0.000 0.235 159 G HA3 0.228 4.187 3.960 -0.000 0.000 0.235 159 G C 0.197 175.261 174.900 0.273 0.000 1.018 159 G CA 1.295 46.492 45.100 0.163 0.000 0.728 159 G HN 2.515 nan 8.290 nan 0.000 0.508 160 Y N -2.881 117.413 120.300 -0.010 0.000 2.779 160 Y HA 0.741 5.291 4.550 -0.000 0.000 0.340 160 Y C -0.433 175.456 175.900 -0.018 0.000 1.252 160 Y CA -1.084 57.006 58.100 -0.016 0.000 1.072 160 Y CB 0.593 39.045 38.460 -0.015 0.000 1.343 160 Y HN 1.353 nan 8.280 nan 0.000 0.450 161 S N 0.304 116.026 115.700 0.037 0.000 2.608 161 S HA 0.696 5.166 4.470 -0.000 0.000 0.285 161 S C -3.353 171.250 174.600 0.005 0.000 1.108 161 S CA -0.983 57.170 58.200 -0.077 0.000 0.858 161 S CB 1.270 64.393 63.200 -0.129 0.000 1.077 161 S HN 0.922 nan 8.310 nan 0.000 0.450 162 P HA 0.609 nan 4.420 nan 0.000 0.280 162 P C -0.169 177.151 177.300 0.033 0.000 1.272 162 P CA -0.562 62.509 63.100 -0.048 0.000 0.819 162 P CB 0.998 32.670 31.700 -0.048 0.000 1.122 163 K N -0.479 119.919 120.400 -0.002 0.000 2.262 163 K HA 0.220 4.540 4.320 -0.000 0.000 0.200 163 K C 0.949 177.645 176.600 0.161 0.000 1.049 163 K CA 0.807 57.151 56.287 0.095 0.000 0.979 163 K CB -0.368 32.134 32.500 0.002 0.000 0.773 163 K HN 0.560 nan 8.250 nan 0.000 0.474 164 I N -3.595 117.052 120.570 0.129 0.000 3.095 164 I HA 0.414 4.584 4.170 -0.000 0.000 0.310 164 I C -1.260 174.935 176.117 0.131 0.000 1.196 164 I CA -1.306 60.092 61.300 0.164 0.000 0.985 164 I CB 2.381 40.488 38.000 0.179 0.000 1.250 164 I HN -0.329 nan 8.210 nan 0.000 0.446 165 K N 2.339 122.805 120.400 0.109 0.000 2.164 165 K HA 0.431 4.751 4.320 -0.000 0.000 0.258 165 K C -2.147 174.432 176.600 -0.035 0.000 0.951 165 K CA -1.518 54.756 56.287 -0.022 0.000 0.844 165 K CB 1.915 34.279 32.500 -0.228 0.000 1.099 165 K HN 0.306 nan 8.250 nan 0.000 0.435 166 P HA -0.182 nan 4.420 nan 0.000 0.218 166 P C 0.021 177.326 177.300 0.007 0.000 1.146 166 P CA 1.282 64.387 63.100 0.010 0.000 0.813 166 P CB 0.270 31.948 31.700 -0.036 0.000 0.778 167 E N -2.093 118.052 120.200 -0.092 0.000 2.478 167 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 167 E C 0.803 177.516 176.600 0.188 0.000 1.046 167 E CA 0.805 57.206 56.400 0.003 0.000 0.870 167 E CB -0.806 28.813 29.700 -0.135 0.000 0.818 167 E HN 0.580 nan 8.360 nan 0.000 0.527 168 H N -0.876 118.295 119.070 0.169 0.000 2.528 168 H HA 0.306 4.861 4.556 -0.000 0.000 0.282 168 H C -0.597 174.855 175.328 0.206 0.000 1.097 168 H CA -0.603 55.545 56.048 0.166 0.000 1.121 168 H CB 0.813 30.634 29.762 0.098 0.000 1.590 168 H HN -0.094 nan 8.280 nan 0.000 0.553 169 V N 1.841 121.937 119.914 0.303 0.000 2.555 169 V HA 0.280 4.400 4.120 -0.000 0.000 0.302 169 V C -0.281 175.945 176.094 0.220 0.000 1.038 169 V CA -0.847 61.599 62.300 0.244 0.000 0.887 169 V CB 2.470 34.391 31.823 0.162 0.000 0.991 169 V HN -0.036 nan 8.190 nan 0.000 0.434 170 V N 5.925 125.977 119.914 0.230 0.000 2.482 170 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 170 V C -0.327 175.904 176.094 0.229 0.000 1.026 170 V CA -0.441 61.976 62.300 0.195 0.000 0.856 170 V CB 1.676 33.637 31.823 0.229 0.000 1.001 170 V HN 0.647 nan 8.190 nan 0.000 0.424 171 L N 5.980 127.312 121.223 0.181 0.000 2.326 171 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 171 L C -0.548 176.439 176.870 0.195 0.000 1.092 171 L CA -0.077 54.885 54.840 0.204 0.000 0.810 171 L CB 1.166 43.292 42.059 0.113 0.000 1.153 171 L HN 0.497 nan 8.230 nan 0.000 0.439 172 I N 2.279 122.931 120.570 0.138 0.000 2.534 172 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 172 I C 0.686 176.677 176.117 -0.209 0.000 1.077 172 I CA -0.386 60.905 61.300 -0.016 0.000 1.051 172 I CB 1.883 39.818 38.000 -0.110 0.000 1.234 172 I HN 0.788 nan 8.210 nan 0.000 0.425 173 G N 4.106 112.810 108.800 -0.160 0.000 2.175 173 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 173 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 173 G C 0.137 174.990 174.900 -0.079 0.000 0.982 173 G CA -0.279 44.708 45.100 -0.187 0.000 0.641 173 G HN 0.445 nan 8.290 nan 0.000 0.527 174 V N 1.489 121.391 119.914 -0.020 0.000 2.617 174 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 174 V C 1.474 177.549 176.094 -0.032 0.000 1.040 174 V CA 1.513 63.810 62.300 -0.005 0.000 1.149 174 V CB 1.080 32.918 31.823 0.025 0.000 0.914 174 V HN 0.748 nan 8.190 nan 0.000 0.487 175 R N 1.704 122.161 120.500 -0.071 0.000 2.468 175 R HA 0.270 4.610 4.340 -0.000 0.000 0.352 175 R C -0.011 176.231 176.300 -0.098 0.000 0.858 175 R CA -0.037 56.021 56.100 -0.069 0.000 1.108 175 R CB 0.489 30.751 30.300 -0.064 0.000 1.741 175 R HN 0.532 nan 8.270 nan 0.000 0.504 176 S N 1.362 116.981 115.700 -0.135 0.000 2.737 176 S HA 0.584 5.054 4.470 -0.000 0.000 0.269 176 S C -1.246 173.343 174.600 -0.019 0.000 1.150 176 S CA -0.555 57.574 58.200 -0.118 0.000 1.077 176 S CB 0.706 63.731 63.200 -0.291 0.000 1.075 176 S HN 0.281 nan 8.310 nan 0.000 0.476 177 L N 2.981 124.207 121.223 0.005 0.000 2.393 177 L HA 0.626 4.966 4.340 -0.000 0.000 0.260 177 L C -0.727 176.153 176.870 0.017 0.000 1.002 177 L CA -1.089 53.763 54.840 0.021 0.000 0.818 177 L CB 2.114 44.173 42.059 -0.000 0.000 1.369 177 L HN 0.479 nan 8.230 nan 0.000 0.412 178 D N 0.756 121.164 120.400 0.014 0.000 2.312 178 D HA 0.100 4.740 4.640 -0.000 0.000 0.248 178 D C 0.751 177.049 176.300 -0.004 0.000 1.086 178 D CA -0.388 53.615 54.000 0.005 0.000 0.948 178 D CB 1.549 42.347 40.800 -0.003 0.000 1.162 178 D HN 0.441 nan 8.370 nan 0.000 0.446 179 E N 1.090 121.288 120.200 -0.005 0.000 2.085 179 E HA -0.136 4.213 4.350 -0.000 0.000 0.194 179 E C 1.939 178.537 176.600 -0.004 0.000 0.994 179 E CA 1.028 57.424 56.400 -0.007 0.000 0.801 179 E CB -0.395 29.300 29.700 -0.008 0.000 0.743 179 E HN 0.684 nan 8.360 nan 0.000 0.453 180 G N 1.182 109.980 108.800 -0.003 0.000 2.432 180 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.219 180 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.219 180 G C 1.457 176.369 174.900 0.021 0.000 1.135 180 G CA 0.622 45.725 45.100 0.005 0.000 0.767 180 G HN 0.291 nan 8.290 nan 0.000 0.550 181 E N 0.395 120.592 120.200 -0.005 0.000 2.106 181 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 181 E C 2.503 179.123 176.600 0.035 0.000 0.984 181 E CA 0.768 57.161 56.400 -0.011 0.000 0.806 181 E CB -0.056 29.617 29.700 -0.046 0.000 0.750 181 E HN 0.392 nan 8.360 nan 0.000 0.458 182 K N 1.060 121.466 120.400 0.011 0.000 2.057 182 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 182 K C 2.197 178.796 176.600 -0.001 0.000 1.049 182 K CA 0.992 57.278 56.287 -0.001 0.000 0.931 182 K CB -0.085 32.406 32.500 -0.016 0.000 0.714 182 K HN -0.042 nan 8.250 nan 0.000 0.440 183 K N 0.630 121.034 120.400 0.006 0.000 2.025 183 K HA -0.159 4.160 4.320 -0.000 0.000 0.207 183 K C 2.066 178.652 176.600 -0.023 0.000 1.049 183 K CA 1.153 57.431 56.287 -0.014 0.000 0.933 183 K CB -0.163 32.332 32.500 -0.008 0.000 0.714 183 K HN 0.014 nan 8.250 nan 0.000 0.438 184 F N 2.062 121.932 119.950 -0.133 0.000 2.046 184 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 184 F C 1.906 177.595 175.800 -0.185 0.000 1.123 184 F CA 1.423 59.310 58.000 -0.188 0.000 1.199 184 F CB -0.202 38.677 39.000 -0.202 0.000 0.972 184 F HN -0.035 nan 8.300 nan 0.000 0.474 185 I N 0.569 121.221 120.570 0.138 0.000 2.151 185 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 185 I C 2.563 178.617 176.117 -0.106 0.000 1.080 185 I CA 1.763 63.078 61.300 0.025 0.000 1.339 185 I CB -1.578 36.431 38.000 0.015 0.000 1.039 185 I HN 0.245 nan 8.210 nan 0.000 0.409 186 R N 1.046 121.488 120.500 -0.096 0.000 2.082 186 R HA -0.188 4.151 4.340 -0.000 0.000 0.234 186 R C 2.274 178.481 176.300 -0.155 0.000 1.136 186 R CA 1.889 57.923 56.100 -0.110 0.000 0.935 186 R CB -0.104 30.146 30.300 -0.082 0.000 0.842 186 R HN 0.422 nan 8.270 nan 0.000 0.430 187 E N -0.113 119.967 120.200 -0.201 0.000 2.106 187 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 187 E C 1.761 178.178 176.600 -0.306 0.000 0.984 187 E CA 0.845 57.105 56.400 -0.234 0.000 0.806 187 E CB 0.143 29.696 29.700 -0.244 0.000 0.750 187 E HN 0.203 nan 8.360 nan 0.000 0.458 188 K N -0.284 119.843 120.400 -0.456 0.000 2.418 188 K HA 0.034 4.354 4.320 -0.000 0.000 0.195 188 K C 1.019 177.466 176.600 -0.256 0.000 1.035 188 K CA 0.721 56.727 56.287 -0.469 0.000 1.003 188 K CB 0.392 32.406 32.500 -0.810 0.000 0.793 188 K HN 0.252 nan 8.250 nan 0.000 0.494 189 G N 2.523 111.204 108.800 -0.199 0.000 2.272 189 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 189 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 189 G C -0.022 174.821 174.900 -0.095 0.000 1.067 189 G CA -0.071 44.954 45.100 -0.124 0.000 0.902 189 G HN 0.279 nan 8.290 nan 0.000 0.500 190 I N 0.104 120.616 120.570 -0.097 0.000 2.416 190 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 190 I C 1.065 177.133 176.117 -0.081 0.000 1.051 190 I CA -0.465 60.803 61.300 -0.052 0.000 1.375 190 I CB 1.119 39.108 38.000 -0.017 0.000 1.407 190 I HN 0.135 nan 8.210 nan 0.000 0.516 191 K N 7.452 127.794 120.400 -0.097 0.000 2.451 191 K HA 0.342 4.662 4.320 -0.000 0.000 0.280 191 K C -0.836 175.669 176.600 -0.159 0.000 1.020 191 K CA 0.095 56.257 56.287 -0.207 0.000 1.008 191 K CB 0.637 32.935 32.500 -0.336 0.000 0.917 191 K HN 0.568 nan 8.250 nan 0.000 0.478 192 I N 4.475 124.892 120.570 -0.255 0.000 2.607 192 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 192 I C -1.805 174.139 176.117 -0.289 0.000 1.129 192 I CA -0.944 60.260 61.300 -0.161 0.000 1.042 192 I CB 1.225 39.174 38.000 -0.085 0.000 1.242 192 I HN 0.642 nan 8.210 nan 0.000 0.421 193 Y N 5.921 126.201 120.300 -0.033 0.000 2.478 193 Y HA 0.311 4.861 4.550 -0.000 0.000 0.329 193 Y C 0.933 176.813 175.900 -0.033 0.000 0.967 193 Y CA -0.520 57.559 58.100 -0.034 0.000 1.255 193 Y CB 1.403 39.836 38.460 -0.047 0.000 1.103 193 Y HN 0.564 nan 8.280 nan 0.000 0.497 194 T N -1.100 113.504 114.554 0.083 0.000 2.754 194 T HA 0.070 4.420 4.350 -0.000 0.000 0.286 194 T C 1.501 176.245 174.700 0.072 0.000 0.997 194 T CA -0.810 61.326 62.100 0.059 0.000 0.982 194 T CB 0.713 69.610 68.868 0.049 0.000 1.027 194 T HN 0.476 nan 8.240 nan 0.000 0.529 195 M N 0.312 119.938 119.600 0.044 0.000 2.202 195 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 195 M C 2.124 178.461 176.300 0.062 0.000 1.063 195 M CA 1.572 56.891 55.300 0.032 0.000 1.097 195 M CB -1.818 30.791 32.600 0.015 0.000 1.382 195 M HN 0.861 nan 8.290 nan 0.000 0.413 196 H N 0.376 119.445 119.070 -0.001 0.000 2.319 196 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 196 H C 1.506 176.844 175.328 0.018 0.000 1.092 196 H CA 2.124 58.173 56.048 0.002 0.000 1.302 196 H CB 0.296 30.054 29.762 -0.007 0.000 1.373 196 H HN 0.304 nan 8.280 nan 0.000 0.497 197 E N 0.042 120.267 120.200 0.041 0.000 2.106 197 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 197 E C 2.541 179.155 176.600 0.022 0.000 0.984 197 E CA 0.987 57.405 56.400 0.029 0.000 0.806 197 E CB -0.032 29.770 29.700 0.170 0.000 0.750 197 E HN 0.257 nan 8.360 nan 0.000 0.458 198 V N 1.469 121.398 119.914 0.026 0.000 2.427 198 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 198 V C 1.527 177.596 176.094 -0.041 0.000 1.051 198 V CA 1.846 64.137 62.300 -0.014 0.000 1.048 198 V CB -0.439 31.367 31.823 -0.028 0.000 0.666 198 V HN 0.221 nan 8.190 nan 0.000 0.456 199 D N 0.115 120.480 120.400 -0.058 0.000 2.097 199 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 199 D C 2.456 178.699 176.300 -0.095 0.000 0.989 199 D CA 1.283 55.241 54.000 -0.071 0.000 0.827 199 D CB -0.176 40.580 40.800 -0.074 0.000 0.966 199 D HN 0.400 nan 8.370 nan 0.000 0.456 200 R N -0.183 120.223 120.500 -0.156 0.000 2.119 200 R HA 0.124 4.464 4.340 -0.000 0.000 0.222 200 R C 2.312 178.570 176.300 -0.071 0.000 1.088 200 R CA 0.454 56.470 56.100 -0.141 0.000 0.984 200 R CB 0.073 30.233 30.300 -0.234 0.000 0.884 200 R HN 0.212 nan 8.270 nan 0.000 0.447 201 L N -0.772 120.423 121.223 -0.046 0.000 2.357 201 L HA 0.256 4.596 4.340 -0.000 0.000 0.211 201 L C 0.698 177.552 176.870 -0.027 0.000 1.075 201 L CA 0.237 55.066 54.840 -0.018 0.000 0.830 201 L CB 0.024 42.096 42.059 0.021 0.000 0.996 201 L HN 0.311 nan 8.230 nan 0.000 0.467 202 G N 0.043 108.822 108.800 -0.036 0.000 2.777 202 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.686 202 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.686 202 G C 0.004 174.872 174.900 -0.054 0.000 1.177 202 G CA -0.068 45.010 45.100 -0.036 0.000 0.775 202 G HN 0.004 nan 8.290 nan 0.000 0.613 203 M N 1.520 121.088 119.600 -0.052 0.000 2.149 203 M HA -0.046 4.434 4.480 -0.000 0.000 0.261 203 M C 2.651 178.907 176.300 -0.074 0.000 1.064 203 M CA 3.279 58.538 55.300 -0.068 0.000 1.102 203 M CB -0.716 31.863 32.600 -0.036 0.000 1.369 203 M HN 0.793 nan 8.290 nan 0.000 0.408 204 T N -0.434 114.090 114.554 -0.050 0.000 2.684 204 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 204 T C 1.902 176.568 174.700 -0.056 0.000 1.036 204 T CA 1.791 63.865 62.100 -0.044 0.000 1.148 204 T CB -0.321 68.531 68.868 -0.026 0.000 0.863 204 T HN 0.454 nan 8.240 nan 0.000 0.436 205 R N 0.449 120.915 120.500 -0.056 0.000 2.075 205 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 205 R C 2.395 178.628 176.300 -0.111 0.000 1.126 205 R CA 0.943 57.011 56.100 -0.052 0.000 0.963 205 R CB -0.487 29.798 30.300 -0.024 0.000 0.858 205 R HN 0.209 nan 8.270 nan 0.000 0.435 206 V N 1.197 120.988 119.914 -0.204 0.000 2.282 206 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 206 V C 2.470 178.306 176.094 -0.431 0.000 1.057 206 V CA 1.742 63.735 62.300 -0.512 0.000 1.032 206 V CB -0.366 31.131 31.823 -0.544 0.000 0.645 206 V HN 0.372 nan 8.190 nan 0.000 0.447 207 M N -0.680 118.784 119.600 -0.227 0.000 2.132 207 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 207 M C 2.142 178.398 176.300 -0.073 0.000 1.065 207 M CA 1.489 56.712 55.300 -0.129 0.000 1.122 207 M CB -1.307 31.247 32.600 -0.076 0.000 1.365 207 M HN 0.446 nan 8.290 nan 0.000 0.411 208 E N 0.021 120.187 120.200 -0.057 0.000 2.077 208 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 208 E C 1.984 178.593 176.600 0.016 0.000 0.989 208 E CA 1.259 57.651 56.400 -0.014 0.000 0.800 208 E CB -0.097 29.598 29.700 -0.008 0.000 0.746 208 E HN 0.590 nan 8.360 nan 0.000 0.452 209 E N 0.067 120.272 120.200 0.008 0.000 2.051 209 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 209 E C 2.197 178.878 176.600 0.136 0.000 0.991 209 E CA 1.431 57.882 56.400 0.086 0.000 0.799 209 E CB -0.083 29.699 29.700 0.137 0.000 0.748 209 E HN 0.169 nan 8.360 nan 0.000 0.449 210 T N 1.564 116.156 114.554 0.063 0.000 2.674 210 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 210 T C 2.024 176.821 174.700 0.161 0.000 1.039 210 T CA 1.008 63.186 62.100 0.131 0.000 1.150 210 T CB -0.243 68.641 68.868 0.026 0.000 0.864 210 T HN 0.097 nan 8.240 nan 0.000 0.427 211 I N 1.294 121.914 120.570 0.085 0.000 2.163 211 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 211 I C 2.905 179.077 176.117 0.091 0.000 1.085 211 I CA 1.264 62.608 61.300 0.073 0.000 1.347 211 I CB -0.491 37.528 38.000 0.032 0.000 1.044 211 I HN 0.207 nan 8.210 nan 0.000 0.408 212 A N 0.065 122.946 122.820 0.101 0.000 1.902 212 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 212 A C 2.284 179.946 177.584 0.130 0.000 1.181 212 A CA 1.539 53.635 52.037 0.098 0.000 0.623 212 A CB -1.052 18.005 19.000 0.094 0.000 0.818 212 A HN 0.507 nan 8.150 nan 0.000 0.443 213 Y N 0.643 120.980 120.300 0.063 0.000 2.070 213 Y HA -0.232 4.318 4.550 -0.000 0.000 0.280 213 Y C 2.040 177.982 175.900 0.070 0.000 1.148 213 Y CA 2.171 60.317 58.100 0.076 0.000 1.125 213 Y CB -0.442 38.081 38.460 0.106 0.000 0.975 213 Y HN 0.211 nan 8.280 nan 0.000 0.492 214 L N 0.215 121.522 121.223 0.140 0.000 2.046 214 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 214 L C 2.622 179.460 176.870 -0.053 0.000 1.077 214 L CA 1.886 56.734 54.840 0.015 0.000 0.747 214 L CB -0.659 41.476 42.059 0.127 0.000 0.896 214 L HN 0.193 nan 8.230 nan 0.000 0.432 215 K N 0.817 121.215 120.400 -0.003 0.000 2.074 215 K HA -0.232 4.087 4.320 -0.000 0.000 0.209 215 K C 1.788 178.364 176.600 -0.040 0.000 1.048 215 K CA 1.899 58.179 56.287 -0.012 0.000 0.926 215 K CB -0.038 32.471 32.500 0.014 0.000 0.713 215 K HN 0.473 nan 8.250 nan 0.000 0.444 216 E N 0.417 120.584 120.200 -0.055 0.000 2.512 216 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 216 E C 0.543 177.080 176.600 -0.106 0.000 1.083 216 E CA 0.339 56.701 56.400 -0.063 0.000 0.873 216 E CB 0.083 29.756 29.700 -0.044 0.000 0.897 216 E HN 0.411 nan 8.360 nan 0.000 0.514 217 R N -0.354 120.054 120.500 -0.153 0.000 2.478 217 R HA 0.134 4.474 4.340 -0.000 0.000 0.377 217 R C -0.281 175.845 176.300 -0.290 0.000 0.853 217 R CA 0.020 56.010 56.100 -0.184 0.000 1.113 217 R CB 0.196 30.376 30.300 -0.200 0.000 1.725 217 R HN 0.115 nan 8.270 nan 0.000 0.524 218 T N -1.666 112.754 114.554 -0.224 0.000 2.883 218 T HA 0.318 4.668 4.350 -0.000 0.000 0.296 218 T C -0.417 174.233 174.700 -0.083 0.000 1.117 218 T CA -0.498 61.460 62.100 -0.235 0.000 1.006 218 T CB 2.096 70.823 68.868 -0.234 0.000 1.191 218 T HN 0.102 nan 8.240 nan 0.000 0.508 219 D N -1.108 119.284 120.400 -0.014 0.000 2.431 219 D HA 0.379 5.019 4.640 -0.000 0.000 0.213 219 D C 0.656 177.060 176.300 0.174 0.000 1.130 219 D CA -0.260 53.797 54.000 0.095 0.000 0.834 219 D CB 0.216 41.101 40.800 0.142 0.000 0.985 219 D HN 1.060 nan 8.370 nan 0.000 0.504 220 G N -0.727 108.061 108.800 -0.021 0.000 2.596 220 G HA2 0.460 4.420 3.960 -0.000 0.000 0.296 220 G HA3 0.460 4.420 3.960 -0.000 0.000 0.296 220 G C -1.951 172.787 174.900 -0.271 0.000 1.513 220 G CA -0.647 44.302 45.100 -0.251 0.000 0.851 220 G HN 0.038 nan 8.290 nan 0.000 0.548 221 V N 1.317 121.123 119.914 -0.180 0.000 2.638 221 V HA 0.565 4.685 4.120 -0.000 0.000 0.306 221 V C -0.688 175.386 176.094 -0.034 0.000 1.052 221 V CA -0.876 61.380 62.300 -0.075 0.000 0.885 221 V CB 1.816 33.633 31.823 -0.010 0.000 0.999 221 V HN 1.019 nan 8.190 nan 0.000 0.424 222 H N 4.232 123.252 119.070 -0.082 0.000 2.459 222 H HA 0.690 5.246 4.556 -0.000 0.000 0.332 222 H C -0.988 174.338 175.328 -0.004 0.000 1.094 222 H CA -0.615 55.397 56.048 -0.059 0.000 1.224 222 H CB 1.623 31.364 29.762 -0.036 0.000 1.449 222 H HN 0.580 nan 8.280 nan 0.000 0.484 223 L N 4.401 125.268 121.223 -0.594 0.000 2.265 223 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 223 L C -0.621 175.779 176.870 -0.782 0.000 1.033 223 L CA 0.122 54.663 54.840 -0.497 0.000 0.814 223 L CB 1.297 43.170 42.059 -0.311 0.000 1.203 223 L HN 0.602 nan 8.230 nan 0.000 0.423 224 S N 6.139 121.506 115.700 -0.556 0.000 2.505 224 S HA 0.459 4.929 4.470 -0.000 0.000 0.280 224 S C -0.688 173.576 174.600 -0.559 0.000 1.197 224 S CA -0.559 57.331 58.200 -0.518 0.000 1.138 224 S CB -0.113 62.835 63.200 -0.420 0.000 1.010 224 S HN 0.676 nan 8.310 nan 0.000 0.480 225 L N 4.568 125.380 121.223 -0.684 0.000 2.265 225 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 225 L C -0.565 175.958 176.870 -0.578 0.000 1.033 225 L CA -0.456 53.986 54.840 -0.664 0.000 0.814 225 L CB 0.842 42.255 42.059 -1.077 0.000 1.203 225 L HN 0.449 nan 8.230 nan 0.000 0.423 226 D N 4.677 124.865 120.400 -0.353 0.000 2.274 226 D HA 0.092 4.732 4.640 -0.000 0.000 0.239 226 D C 1.047 177.316 176.300 -0.052 0.000 1.104 226 D CA -0.452 53.392 54.000 -0.261 0.000 0.840 226 D CB 1.482 42.246 40.800 -0.059 0.000 1.100 226 D HN 0.430 nan 8.370 nan 0.000 0.477 227 L N 3.362 124.562 121.223 -0.038 0.000 2.261 227 L HA -0.167 4.173 4.340 -0.000 0.000 0.216 227 L C 1.503 178.427 176.870 0.090 0.000 1.114 227 L CA 1.375 56.244 54.840 0.049 0.000 0.777 227 L CB -1.016 41.078 42.059 0.059 0.000 0.910 227 L HN 0.586 nan 8.230 nan 0.000 0.440 228 D N -1.430 119.025 120.400 0.092 0.000 2.378 228 D HA -0.086 4.554 4.640 -0.000 0.000 0.227 228 D C 1.942 178.313 176.300 0.119 0.000 1.012 228 D CA 0.840 54.911 54.000 0.118 0.000 0.905 228 D CB -0.433 40.464 40.800 0.161 0.000 0.895 228 D HN 0.193 nan 8.370 nan 0.000 0.532 229 G N -0.111 108.773 108.800 0.140 0.000 2.443 229 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.219 229 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.219 229 G C 0.588 175.547 174.900 0.098 0.000 1.131 229 G CA 0.153 45.315 45.100 0.105 0.000 0.775 229 G HN 0.226 nan 8.290 nan 0.000 0.547 230 L N 0.333 121.649 121.223 0.156 0.000 2.439 230 L HA 0.327 4.667 4.340 -0.000 0.000 0.261 230 L C 0.207 177.132 176.870 0.092 0.000 1.153 230 L CA -0.483 54.442 54.840 0.142 0.000 0.808 230 L CB 1.165 43.327 42.059 0.172 0.000 1.126 230 L HN 0.050 nan 8.230 nan 0.000 0.460 231 D N 1.437 121.885 120.400 0.079 0.000 2.414 231 D HA 0.093 4.733 4.640 -0.000 0.000 0.242 231 D C -1.736 174.599 176.300 0.058 0.000 1.129 231 D CA -0.974 53.060 54.000 0.057 0.000 0.885 231 D CB 1.140 41.969 40.800 0.049 0.000 1.198 231 D HN 0.289 nan 8.370 nan 0.000 0.437 232 P HA -0.150 nan 4.420 nan 0.000 0.222 232 P C 0.849 178.170 177.300 0.035 0.000 1.142 232 P CA 0.937 64.062 63.100 0.041 0.000 0.788 232 P CB 0.046 31.766 31.700 0.034 0.000 0.767 233 S N -1.955 113.766 115.700 0.035 0.000 2.428 233 S HA -0.095 4.375 4.470 -0.000 0.000 0.230 233 S C 1.533 176.151 174.600 0.030 0.000 1.014 233 S CA 1.095 59.312 58.200 0.028 0.000 0.957 233 S CB -0.684 62.532 63.200 0.028 0.000 0.784 233 S HN 0.075 nan 8.310 nan 0.000 0.499 234 D N 1.812 122.242 120.400 0.050 0.000 2.323 234 D HA 0.333 4.973 4.640 -0.000 0.000 0.218 234 D C 0.660 176.993 176.300 0.056 0.000 0.973 234 D CA 0.976 55.012 54.000 0.059 0.000 0.890 234 D CB 0.228 41.102 40.800 0.124 0.000 1.011 234 D HN 0.509 nan 8.370 nan 0.000 0.499 235 A N 1.686 124.546 122.820 0.066 0.000 3.105 235 A HA 0.341 4.660 4.320 -0.000 0.000 0.336 235 A C -1.768 175.843 177.584 0.044 0.000 1.042 235 A CA -0.972 51.102 52.037 0.061 0.000 0.851 235 A CB 0.898 19.951 19.000 0.088 0.000 1.068 235 A HN -0.112 nan 8.150 nan 0.000 0.477 236 P HA -0.109 nan 4.420 nan 0.000 0.217 236 P C 1.056 178.367 177.300 0.018 0.000 1.150 236 P CA 1.479 64.591 63.100 0.021 0.000 0.832 236 P CB 0.083 31.788 31.700 0.010 0.000 0.787 237 G N 1.298 110.105 108.800 0.013 0.000 2.985 237 G HA2 0.420 4.380 3.960 -0.000 0.000 0.282 237 G HA3 0.420 4.380 3.960 -0.000 0.000 0.282 237 G C 0.035 174.941 174.900 0.010 0.000 0.791 237 G CA -0.155 44.948 45.100 0.005 0.000 1.934 237 G HN 0.260 nan 8.290 nan 0.000 0.563 238 V N -0.633 119.290 119.914 0.014 0.000 3.102 238 V HA 0.881 5.001 4.120 -0.000 0.000 0.312 238 V C 1.196 177.291 176.094 0.002 0.000 1.135 238 V CA -0.156 62.152 62.300 0.014 0.000 1.022 238 V CB 1.394 33.240 31.823 0.039 0.000 1.056 238 V HN 0.366 nan 8.190 nan 0.000 0.436 239 G N 0.866 109.654 108.800 -0.020 0.000 2.433 239 G HA2 0.048 4.008 3.960 -0.000 0.000 0.216 239 G HA3 0.048 4.008 3.960 -0.000 0.000 0.216 239 G C 0.630 175.515 174.900 -0.025 0.000 1.186 239 G CA 1.357 46.426 45.100 -0.050 0.000 0.779 239 G HN 0.916 nan 8.290 nan 0.000 0.543 240 T N 2.334 116.893 114.554 0.008 0.000 3.141 240 T HA 0.466 4.816 4.350 -0.000 0.000 0.377 240 T C -2.820 171.970 174.700 0.149 0.000 1.258 240 T CA -0.890 61.250 62.100 0.067 0.000 1.263 240 T CB 2.306 71.193 68.868 0.032 0.000 1.066 240 T HN -0.033 nan 8.240 nan 0.000 0.546 241 P HA 0.342 nan 4.420 nan 0.000 0.271 241 P C -0.865 176.487 177.300 0.087 0.000 1.216 241 P CA -0.364 62.788 63.100 0.087 0.000 0.771 241 P CB 0.755 32.488 31.700 0.054 0.000 0.864 242 V N 4.570 124.520 119.914 0.060 0.000 2.569 242 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 242 V C 0.521 176.619 176.094 0.008 0.000 1.044 242 V CA -0.915 61.396 62.300 0.018 0.000 0.874 242 V CB 1.517 33.304 31.823 -0.061 0.000 1.002 242 V HN 0.483 nan 8.190 nan 0.000 0.424 243 I N 1.650 122.226 120.570 0.009 0.000 2.938 243 I HA 0.647 4.817 4.170 -0.000 0.000 0.285 243 I C 1.066 177.184 176.117 0.002 0.000 1.182 243 I CA 0.817 62.122 61.300 0.010 0.000 1.388 243 I CB 0.502 38.509 38.000 0.011 0.000 1.390 243 I HN 0.960 nan 8.210 nan 0.000 0.600 244 G N 2.901 111.706 108.800 0.008 0.000 2.171 244 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.238 244 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.238 244 G C 0.161 175.062 174.900 0.002 0.000 1.039 244 G CA -0.071 45.032 45.100 0.006 0.000 0.759 244 G HN 1.368 nan 8.290 nan 0.000 0.501 245 G N -1.199 107.607 108.800 0.009 0.000 2.568 245 G HA2 0.718 4.678 3.960 -0.000 0.000 0.293 245 G HA3 0.718 4.678 3.960 -0.000 0.000 0.293 245 G C 0.422 175.331 174.900 0.015 0.000 1.347 245 G CA -1.158 43.946 45.100 0.006 0.000 1.039 245 G HN 0.682 nan 8.290 nan 0.000 0.523 246 L N 0.783 122.014 121.223 0.013 0.000 2.456 246 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 246 L C 1.478 178.396 176.870 0.081 0.000 1.189 246 L CA -0.521 54.339 54.840 0.033 0.000 0.846 246 L CB 0.685 42.759 42.059 0.024 0.000 1.111 246 L HN 0.695 nan 8.230 nan 0.000 0.475 247 T N -1.430 113.170 114.554 0.077 0.000 2.816 247 T HA 0.042 4.392 4.350 -0.000 0.000 0.282 247 T C 0.805 175.590 174.700 0.141 0.000 0.993 247 T CA -0.270 61.894 62.100 0.106 0.000 0.994 247 T CB 0.586 69.505 68.868 0.084 0.000 1.025 247 T HN 0.528 nan 8.240 nan 0.000 0.529 248 Y N 1.013 121.352 120.300 0.064 0.000 2.242 248 Y HA 0.018 4.568 4.550 -0.000 0.000 0.291 248 Y C 2.714 178.668 175.900 0.091 0.000 1.137 248 Y CA 1.192 59.337 58.100 0.074 0.000 1.181 248 Y CB -0.204 38.281 38.460 0.042 0.000 0.989 248 Y HN 0.603 nan 8.280 nan 0.000 0.527 249 R N 0.251 120.772 120.500 0.034 0.000 2.081 249 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 249 R C 2.165 178.446 176.300 -0.032 0.000 1.131 249 R CA 1.896 57.980 56.100 -0.025 0.000 0.960 249 R CB -0.224 30.106 30.300 0.051 0.000 0.856 249 R HN 0.493 nan 8.270 nan 0.000 0.436 250 E N -0.190 120.011 120.200 0.002 0.000 2.072 250 E HA -0.117 4.232 4.350 -0.000 0.000 0.191 250 E C 2.011 178.623 176.600 0.020 0.000 0.985 250 E CA 1.345 57.754 56.400 0.016 0.000 0.801 250 E CB 0.076 29.796 29.700 0.033 0.000 0.750 250 E HN 0.192 nan 8.360 nan 0.000 0.452 251 S N -0.057 115.652 115.700 0.014 0.000 2.383 251 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 251 S C 1.810 176.312 174.600 -0.164 0.000 1.026 251 S CA 0.777 58.972 58.200 -0.008 0.000 0.981 251 S CB -0.299 62.905 63.200 0.006 0.000 0.818 251 S HN 0.396 nan 8.310 nan 0.000 0.472 252 H N 0.916 119.753 119.070 -0.389 0.000 2.357 252 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 252 H C 2.224 177.433 175.328 -0.198 0.000 1.082 252 H CA 1.430 57.245 56.048 -0.389 0.000 1.342 252 H CB -0.289 29.124 29.762 -0.581 0.000 1.389 252 H HN 0.312 nan 8.280 nan 0.000 0.511 253 L N 1.219 122.390 121.223 -0.085 0.000 2.027 253 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 253 L C 2.736 179.536 176.870 -0.116 0.000 1.074 253 L CA 2.025 56.819 54.840 -0.075 0.000 0.745 253 L CB -1.101 40.950 42.059 -0.014 0.000 0.898 253 L HN 0.273 nan 8.230 nan 0.000 0.433 254 A N -0.503 122.264 122.820 -0.089 0.000 1.883 254 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 254 A C 2.220 179.721 177.584 -0.138 0.000 1.186 254 A CA 2.365 54.358 52.037 -0.073 0.000 0.624 254 A CB -0.603 18.405 19.000 0.013 0.000 0.822 254 A HN 0.503 nan 8.150 nan 0.000 0.444 255 M N -0.398 119.077 119.600 -0.209 0.000 2.117 255 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 255 M C 1.928 178.092 176.300 -0.227 0.000 1.065 255 M CA 1.502 56.664 55.300 -0.229 0.000 1.114 255 M CB -1.615 30.837 32.600 -0.247 0.000 1.361 255 M HN 0.540 nan 8.290 nan 0.000 0.408 256 E N -0.187 119.851 120.200 -0.270 0.000 2.077 256 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 256 E C 2.088 178.612 176.600 -0.127 0.000 0.989 256 E CA 1.219 57.492 56.400 -0.211 0.000 0.800 256 E CB -0.153 29.412 29.700 -0.226 0.000 0.746 256 E HN 0.494 nan 8.360 nan 0.000 0.452 257 M N 0.412 119.947 119.600 -0.109 0.000 2.117 257 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 257 M C 2.334 178.596 176.300 -0.065 0.000 1.065 257 M CA 1.276 56.534 55.300 -0.070 0.000 1.114 257 M CB -0.230 32.336 32.600 -0.057 0.000 1.361 257 M HN 0.123 nan 8.290 nan 0.000 0.408 258 L N -0.211 120.962 121.223 -0.083 0.000 2.046 258 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 258 L C 2.876 179.700 176.870 -0.077 0.000 1.077 258 L CA 1.166 55.961 54.840 -0.075 0.000 0.747 258 L CB -0.946 41.053 42.059 -0.100 0.000 0.896 258 L HN 0.311 nan 8.230 nan 0.000 0.432 259 A N -0.401 122.356 122.820 -0.106 0.000 1.865 259 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 259 A C 2.306 179.865 177.584 -0.042 0.000 1.191 259 A CA 1.811 53.792 52.037 -0.093 0.000 0.623 259 A CB -0.587 18.349 19.000 -0.106 0.000 0.826 259 A HN 0.380 nan 8.150 nan 0.000 0.444 260 E N -0.070 120.106 120.200 -0.040 0.000 2.058 260 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 260 E C 2.269 178.864 176.600 -0.008 0.000 0.997 260 E CA 1.348 57.737 56.400 -0.019 0.000 0.801 260 E CB -0.322 29.365 29.700 -0.022 0.000 0.746 260 E HN 0.505 nan 8.360 nan 0.000 0.450 261 A N 0.444 123.257 122.820 -0.012 0.000 1.972 261 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 261 A C 1.041 178.633 177.584 0.012 0.000 1.169 261 A CA 1.477 53.515 52.037 0.000 0.000 0.635 261 A CB -0.111 18.888 19.000 -0.001 0.000 0.810 261 A HN 0.391 nan 8.150 nan 0.000 0.446 262 Q N -2.194 117.613 119.800 0.011 0.000 2.503 262 Q HA -0.236 4.104 4.340 -0.000 0.000 0.267 262 Q C 0.861 176.890 176.000 0.049 0.000 1.030 262 Q CA 1.312 57.136 55.803 0.034 0.000 1.041 262 Q CB -2.510 26.254 28.738 0.043 0.000 1.406 262 Q HN 1.023 nan 8.270 nan 0.000 0.524 263 I N -4.189 116.402 120.570 0.034 0.000 3.427 263 I HA 0.083 4.252 4.170 -0.000 0.000 0.288 263 I C 0.804 176.949 176.117 0.047 0.000 1.249 263 I CA -0.207 61.116 61.300 0.038 0.000 1.421 263 I CB 0.181 38.195 38.000 0.024 0.000 1.086 263 I HN -0.078 nan 8.210 nan 0.000 0.448 264 I N 3.881 124.486 120.570 0.058 0.000 2.436 264 I HA 0.029 4.199 4.170 -0.000 0.000 0.289 264 I C 1.367 177.621 176.117 0.229 0.000 1.083 264 I CA 0.379 61.736 61.300 0.094 0.000 1.372 264 I CB 0.667 38.707 38.000 0.067 0.000 1.408 264 I HN 0.316 nan 8.210 nan 0.000 0.516 265 T N 0.747 115.358 114.554 0.094 0.000 3.023 265 T HA 0.203 4.553 4.350 -0.000 0.000 0.253 265 T C 0.507 174.944 174.700 -0.438 0.000 1.038 265 T CA -0.010 62.110 62.100 0.034 0.000 0.962 265 T CB 0.123 68.996 68.868 0.008 0.000 1.018 265 T HN 0.638 nan 8.240 nan 0.000 0.521 266 S N -0.336 115.068 115.700 -0.495 0.000 2.578 266 S HA 0.796 5.266 4.470 -0.000 0.000 0.272 266 S C -1.370 173.167 174.600 -0.105 0.000 1.145 266 S CA -0.577 57.194 58.200 -0.714 0.000 0.835 266 S CB 1.411 64.492 63.200 -0.198 0.000 1.104 266 S HN 1.062 nan 8.310 nan 0.000 0.458 267 A N 0.957 123.829 122.820 0.087 0.000 2.610 267 A HA 0.909 5.229 4.320 -0.000 0.000 0.291 267 A C -1.489 176.230 177.584 0.224 0.000 1.086 267 A CA -0.628 51.479 52.037 0.117 0.000 0.677 267 A CB 1.608 20.833 19.000 0.375 0.000 1.278 267 A HN 1.330 nan 8.150 nan 0.000 0.414 268 E N 0.275 120.498 120.200 0.038 0.000 2.335 268 E HA 0.642 4.992 4.350 -0.000 0.000 0.280 268 E C -2.049 174.479 176.600 -0.120 0.000 0.918 268 E CA -0.595 55.870 56.400 0.108 0.000 0.765 268 E CB 1.561 31.317 29.700 0.093 0.000 1.218 268 E HN 0.302 nan 8.360 nan 0.000 0.425 269 F N 2.071 121.968 119.950 -0.088 0.000 2.402 269 F HA 0.432 4.958 4.527 -0.000 0.000 0.355 269 F C 0.178 175.895 175.800 -0.139 0.000 1.123 269 F CA -0.636 57.288 58.000 -0.127 0.000 1.021 269 F CB 1.877 40.833 39.000 -0.072 0.000 1.160 269 F HN 0.492 nan 8.300 nan 0.000 0.451 270 V N -0.711 119.107 119.914 -0.160 0.000 3.164 270 V HA 0.644 4.764 4.120 -0.000 0.000 0.313 270 V C 0.085 176.095 176.094 -0.140 0.000 1.188 270 V CA -1.101 61.097 62.300 -0.171 0.000 1.058 270 V CB 1.885 33.500 31.823 -0.346 0.000 1.110 270 V HN 0.699 nan 8.190 nan 0.000 0.453 271 E N -1.318 118.818 120.200 -0.106 0.000 2.971 271 E HA -0.162 4.188 4.350 -0.000 0.000 0.278 271 E C -0.013 176.567 176.600 -0.034 0.000 1.009 271 E CA 0.873 57.230 56.400 -0.071 0.000 0.862 271 E CB -1.586 28.071 29.700 -0.071 0.000 1.436 271 E HN 0.688 nan 8.360 nan 0.000 0.434 272 V N 1.892 121.796 119.914 -0.017 0.000 2.521 272 V HA 0.111 4.231 4.120 -0.000 0.000 0.286 272 V C 0.658 176.745 176.094 -0.013 0.000 1.034 272 V CA 0.114 62.414 62.300 -0.001 0.000 1.045 272 V CB 1.105 32.937 31.823 0.014 0.000 0.974 272 V HN 0.213 nan 8.190 nan 0.000 0.480 273 N N 6.893 125.585 118.700 -0.013 0.000 2.569 273 N HA 0.414 5.154 4.740 -0.000 0.000 0.254 273 N C -2.042 173.454 175.510 -0.022 0.000 1.004 273 N CA -2.198 50.840 53.050 -0.020 0.000 0.904 273 N CB 2.298 40.773 38.487 -0.021 0.000 1.165 273 N HN 0.136 nan 8.380 nan 0.000 0.513 274 P HA -0.030 nan 4.420 nan 0.000 0.221 274 P C 1.181 178.456 177.300 -0.041 0.000 1.145 274 P CA 0.922 63.994 63.100 -0.047 0.000 0.795 274 P CB 0.338 32.001 31.700 -0.063 0.000 0.775 275 I N -1.652 118.900 120.570 -0.031 0.000 2.394 275 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 275 I C 1.751 177.856 176.117 -0.019 0.000 1.136 275 I CA 1.321 62.606 61.300 -0.025 0.000 1.425 275 I CB -0.270 37.719 38.000 -0.019 0.000 1.079 275 I HN -0.051 nan 8.210 nan 0.000 0.425 276 L N -0.510 120.703 121.223 -0.015 0.000 2.693 276 L HA 0.159 4.499 4.340 -0.000 0.000 0.235 276 L C 0.398 177.262 176.870 -0.010 0.000 1.127 276 L CA -0.229 54.606 54.840 -0.009 0.000 0.914 276 L CB -0.074 41.984 42.059 -0.001 0.000 1.193 276 L HN 0.097 nan 8.230 nan 0.000 0.502 277 D N 0.834 121.223 120.400 -0.018 0.000 2.354 277 D HA 0.141 4.781 4.640 -0.000 0.000 0.247 277 D C -0.383 175.903 176.300 -0.024 0.000 1.138 277 D CA 0.073 54.061 54.000 -0.020 0.000 0.958 277 D CB 1.105 41.888 40.800 -0.028 0.000 1.144 277 D HN -0.080 nan 8.370 nan 0.000 0.458 278 E N 0.853 121.040 120.200 -0.022 0.000 2.149 278 E HA 0.330 4.680 4.350 -0.000 0.000 0.255 278 E C -0.577 176.007 176.600 -0.028 0.000 0.888 278 E CA -0.401 55.986 56.400 -0.023 0.000 0.742 278 E CB 0.741 30.431 29.700 -0.017 0.000 1.164 278 E HN 0.340 nan 8.360 nan 0.000 0.422 279 R N 2.995 123.474 120.500 -0.035 0.000 3.333 279 R HA -0.284 4.056 4.340 -0.000 0.000 0.256 279 R C -0.081 176.198 176.300 -0.035 0.000 1.010 279 R CA 0.499 56.578 56.100 -0.034 0.000 0.680 279 R CB -1.672 28.618 30.300 -0.016 0.000 1.102 279 R HN 0.726 nan 8.270 nan 0.000 0.440 280 N N -0.444 118.221 118.700 -0.059 0.000 2.708 280 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 280 N C 1.050 176.551 175.510 -0.014 0.000 1.123 280 N CA 1.837 54.857 53.050 -0.050 0.000 0.739 280 N CB -0.329 38.126 38.487 -0.053 0.000 1.113 280 N HN 0.673 nan 8.380 nan 0.000 0.561 281 K N -0.831 119.557 120.400 -0.020 0.000 2.020 281 K HA -0.134 4.186 4.320 -0.000 0.000 0.212 281 K C 1.349 177.941 176.600 -0.014 0.000 1.050 281 K CA 2.017 58.290 56.287 -0.023 0.000 0.929 281 K CB -0.284 32.198 32.500 -0.030 0.000 0.714 281 K HN 0.377 nan 8.250 nan 0.000 0.443 282 T N 0.699 115.253 114.554 -0.000 0.000 2.788 282 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 282 T C 1.883 176.603 174.700 0.033 0.000 1.044 282 T CA 1.249 63.363 62.100 0.023 0.000 1.139 282 T CB -0.275 68.608 68.868 0.025 0.000 0.867 282 T HN 0.428 nan 8.240 nan 0.000 0.454 283 A N 1.362 124.194 122.820 0.019 0.000 1.930 283 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 283 A C 2.598 180.198 177.584 0.027 0.000 1.175 283 A CA 1.725 53.777 52.037 0.026 0.000 0.627 283 A CB -0.743 18.270 19.000 0.022 0.000 0.815 283 A HN 0.436 nan 8.150 nan 0.000 0.443 284 S N -0.497 115.215 115.700 0.021 0.000 2.383 284 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 284 S C 1.850 176.458 174.600 0.013 0.000 1.026 284 S CA 1.260 59.467 58.200 0.010 0.000 0.981 284 S CB -0.325 62.872 63.200 -0.006 0.000 0.818 284 S HN 0.335 nan 8.310 nan 0.000 0.472 285 V N 2.006 121.935 119.914 0.024 0.000 2.358 285 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 285 V C 2.646 178.838 176.094 0.163 0.000 1.047 285 V CA 1.650 64.008 62.300 0.098 0.000 1.035 285 V CB -1.164 30.725 31.823 0.110 0.000 0.658 285 V HN 0.531 nan 8.190 nan 0.000 0.452 286 A N -0.151 122.732 122.820 0.106 0.000 1.883 286 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 286 A C 2.377 179.908 177.584 -0.088 0.000 1.186 286 A CA 2.256 54.343 52.037 0.083 0.000 0.624 286 A CB -0.759 18.290 19.000 0.081 0.000 0.822 286 A HN 0.344 nan 8.150 nan 0.000 0.444 287 V N -0.242 119.632 119.914 -0.067 0.000 2.407 287 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 287 V C 3.007 179.071 176.094 -0.050 0.000 1.055 287 V CA 1.859 64.097 62.300 -0.103 0.000 1.049 287 V CB -1.190 30.599 31.823 -0.057 0.000 0.662 287 V HN 0.628 nan 8.190 nan 0.000 0.455 288 A N -0.273 122.574 122.820 0.045 0.000 1.930 288 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 288 A C 2.210 179.877 177.584 0.139 0.000 1.175 288 A CA 1.506 53.624 52.037 0.135 0.000 0.627 288 A CB -0.440 18.711 19.000 0.253 0.000 0.815 288 A HN 0.493 nan 8.150 nan 0.000 0.443 289 L N -1.270 120.022 121.223 0.115 0.000 2.056 289 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 289 L C 2.864 179.687 176.870 -0.079 0.000 1.078 289 L CA 1.494 56.365 54.840 0.051 0.000 0.749 289 L CB -0.509 41.650 42.059 0.167 0.000 0.901 289 L HN 0.423 nan 8.230 nan 0.000 0.433 290 M N -0.551 118.886 119.600 -0.272 0.000 2.117 290 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 290 M C 2.336 178.630 176.300 -0.011 0.000 1.065 290 M CA 1.848 56.965 55.300 -0.305 0.000 1.114 290 M CB -0.865 31.459 32.600 -0.459 0.000 1.361 290 M HN 0.357 nan 8.290 nan 0.000 0.408 291 G N -0.389 108.401 108.800 -0.016 0.000 2.476 291 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 291 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 291 G C 1.595 176.512 174.900 0.028 0.000 1.164 291 G CA 1.353 46.475 45.100 0.038 0.000 0.768 291 G HN 0.437 nan 8.290 nan 0.000 0.560 292 S N 0.228 115.906 115.700 -0.036 0.000 2.368 292 S HA -0.083 4.386 4.470 -0.000 0.000 0.224 292 S C 2.166 176.664 174.600 -0.171 0.000 1.029 292 S CA 1.059 59.178 58.200 -0.136 0.000 0.988 292 S CB -0.310 62.684 63.200 -0.344 0.000 0.838 292 S HN 0.256 nan 8.310 nan 0.000 0.462 293 L N 0.873 121.960 121.223 -0.226 0.000 2.079 293 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 293 L C 1.166 177.714 176.870 -0.536 0.000 1.081 293 L CA 1.795 56.398 54.840 -0.395 0.000 0.752 293 L CB -0.643 41.119 42.059 -0.496 0.000 0.896 293 L HN 0.234 nan 8.230 nan 0.000 0.433 294 F N -0.182 119.683 119.950 -0.143 0.000 2.693 294 F HA 0.393 4.920 4.527 -0.000 0.000 0.303 294 F C 1.781 177.626 175.800 0.074 0.000 1.143 294 F CA 0.477 58.408 58.000 -0.115 0.000 1.389 294 F CB -0.094 38.692 39.000 -0.356 0.000 1.060 294 F HN 0.218 nan 8.300 nan 0.000 0.535 295 G N -0.298 108.565 108.800 0.105 0.000 2.231 295 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.206 295 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.206 295 G C 0.190 175.130 174.900 0.065 0.000 0.996 295 G CA -0.468 44.690 45.100 0.097 0.000 0.645 295 G HN 0.308 nan 8.290 nan 0.000 0.498 296 E N 1.440 121.678 120.200 0.063 0.000 2.493 296 E HA 0.373 4.723 4.350 -0.000 0.000 0.255 296 E C 0.169 176.794 176.600 0.041 0.000 0.999 296 E CA 0.529 56.962 56.400 0.053 0.000 0.934 296 E CB 0.208 29.945 29.700 0.063 0.000 0.940 296 E HN 0.368 nan 8.360 nan 0.000 0.473 297 K N 4.011 124.439 120.400 0.047 0.000 2.259 297 K HA 0.266 4.586 4.320 -0.000 0.000 0.252 297 K C 0.592 177.231 176.600 0.064 0.000 0.936 297 K CA -0.609 55.707 56.287 0.047 0.000 0.810 297 K CB 1.253 33.771 32.500 0.031 0.000 1.143 297 K HN 0.491 nan 8.250 nan 0.000 0.427 298 L N 2.009 123.281 121.223 0.082 0.000 2.622 298 L HA 0.044 4.383 4.340 -0.000 0.000 0.233 298 L C 0.424 177.321 176.870 0.046 0.000 1.156 298 L CA 0.476 55.361 54.840 0.073 0.000 0.866 298 L CB -0.271 41.841 42.059 0.088 0.000 0.980 298 L HN 0.667 nan 8.230 nan 0.000 0.448 299 M N 0.000 119.623 119.600 0.039 0.000 2.572 299 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 299 M CA 0.000 55.317 55.300 0.028 0.000 0.988 299 M CB 0.000 32.615 32.600 0.025 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411