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 2di3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVKAHESVMD WVTEELRSGR LKIGDHLPSE RALSETLGVS RSSLREALRV DATA SEQUENCE LEALGTISTA TGSGPRSGTI ITAAPGQALS LSVTLQLVTN QVGHHDIYET DATA SEQUENCE RQLLEGWAAL HSSAERGDWD VAEALLEKMD DPSLPLEDFL RFDAEFHVVI DATA SEQUENCE SKGAENPLIS TLMEALRLSV ADHTVARARA LPDWRATSAR LQKEHRAILA DATA SEQUENCE ALRAGESTVA ATLIKEHIEG YYEETAAAEA L 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.626 174.600 0.043 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.213 63.200 0.021 0.000 0.593 3 V N 6.448 126.383 119.914 0.035 0.000 2.626 3 V HA -0.126 3.994 4.120 -0.000 0.000 0.252 3 V C 2.509 178.660 176.094 0.094 0.000 1.067 3 V CA 2.094 64.424 62.300 0.050 0.000 1.081 3 V CB -0.766 31.068 31.823 0.018 0.000 0.686 3 V HN 0.890 nan 8.190 nan 0.000 0.468 4 K N 1.744 122.182 120.400 0.062 0.000 2.103 4 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 4 K C 2.161 178.795 176.600 0.056 0.000 1.052 4 K CA 1.420 57.741 56.287 0.056 0.000 0.945 4 K CB -0.500 32.019 32.500 0.032 0.000 0.722 4 K HN 0.286 nan 8.250 nan 0.000 0.443 5 A N 1.750 124.602 122.820 0.053 0.000 1.908 5 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 5 A C 2.131 179.745 177.584 0.050 0.000 1.181 5 A CA 1.918 53.977 52.037 0.036 0.000 0.627 5 A CB -1.016 18.001 19.000 0.029 0.000 0.818 5 A HN 0.697 nan 8.150 nan 0.000 0.445 6 H N -0.414 118.661 119.070 0.008 0.000 2.321 6 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 6 H C 1.976 177.320 175.328 0.027 0.000 1.087 6 H CA 1.877 57.934 56.048 0.015 0.000 1.319 6 H CB 0.018 29.787 29.762 0.012 0.000 1.379 6 H HN 0.389 nan 8.280 nan 0.000 0.501 7 E N 0.252 120.480 120.200 0.047 0.000 2.077 7 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 7 E C 2.531 179.118 176.600 -0.022 0.000 0.989 7 E CA 1.198 57.603 56.400 0.008 0.000 0.800 7 E CB -0.288 29.464 29.700 0.087 0.000 0.746 7 E HN 0.470 nan 8.360 nan 0.000 0.452 8 S N 0.614 116.318 115.700 0.006 0.000 2.368 8 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 8 S C 2.268 176.894 174.600 0.043 0.000 1.030 8 S CA 1.063 59.278 58.200 0.025 0.000 0.999 8 S CB -0.176 63.031 63.200 0.011 0.000 0.844 8 S HN 0.048 nan 8.310 nan 0.000 0.459 9 V N 1.888 121.795 119.914 -0.010 0.000 2.379 9 V HA -0.124 3.995 4.120 -0.000 0.000 0.245 9 V C 2.408 178.535 176.094 0.055 0.000 1.044 9 V CA 1.284 63.598 62.300 0.022 0.000 1.036 9 V CB -0.533 31.268 31.823 -0.037 0.000 0.664 9 V HN 0.420 nan 8.190 nan 0.000 0.453 10 M N -0.053 119.487 119.600 -0.100 0.000 2.080 10 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 10 M C 1.949 178.245 176.300 -0.006 0.000 1.068 10 M CA 1.845 57.085 55.300 -0.100 0.000 1.109 10 M CB -1.389 31.069 32.600 -0.238 0.000 1.342 10 M HN 0.354 nan 8.290 nan 0.000 0.405 11 D N -1.229 119.181 120.400 0.016 0.000 2.144 11 D HA -0.201 4.439 4.640 -0.000 0.000 0.199 11 D C 1.621 177.962 176.300 0.069 0.000 0.984 11 D CA 0.969 54.990 54.000 0.035 0.000 0.834 11 D CB -0.274 40.553 40.800 0.045 0.000 0.955 11 D HN 0.481 nan 8.370 nan 0.000 0.465 12 W N 0.811 122.084 121.300 -0.046 0.000 2.378 12 W HA -0.162 4.498 4.660 -0.000 0.000 0.313 12 W C 2.036 178.536 176.519 -0.033 0.000 1.197 12 W CA 1.061 58.386 57.345 -0.034 0.000 1.304 12 W CB -0.419 29.022 29.460 -0.032 0.000 1.148 12 W HN -0.224 nan 8.180 nan 0.000 0.494 13 V N 0.507 120.511 119.914 0.150 0.000 2.332 13 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 13 V C 2.204 178.204 176.094 -0.156 0.000 1.055 13 V CA 2.463 64.745 62.300 -0.029 0.000 1.038 13 V CB -1.495 30.388 31.823 0.099 0.000 0.651 13 V HN 0.230 nan 8.190 nan 0.000 0.450 14 T N -0.429 114.067 114.554 -0.098 0.000 2.708 14 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 14 T C 1.946 176.558 174.700 -0.147 0.000 1.037 14 T CA 1.861 63.902 62.100 -0.098 0.000 1.146 14 T CB -0.226 68.607 68.868 -0.059 0.000 0.865 14 T HN 0.503 nan 8.240 nan 0.000 0.435 15 E N 1.088 121.171 120.200 -0.195 0.000 2.106 15 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 15 E C 2.204 178.628 176.600 -0.294 0.000 0.984 15 E CA 1.031 57.301 56.400 -0.217 0.000 0.806 15 E CB -0.188 29.385 29.700 -0.212 0.000 0.750 15 E HN 0.286 nan 8.360 nan 0.000 0.458 16 E N 0.198 120.115 120.200 -0.471 0.000 2.110 16 E HA -0.133 4.216 4.350 -0.000 0.000 0.193 16 E C 2.229 178.670 176.600 -0.265 0.000 0.988 16 E CA 0.767 56.883 56.400 -0.475 0.000 0.804 16 E CB -0.234 29.014 29.700 -0.754 0.000 0.745 16 E HN 0.382 nan 8.360 nan 0.000 0.458 17 L N 0.249 121.344 121.223 -0.214 0.000 2.072 17 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 17 L C 2.821 179.627 176.870 -0.107 0.000 1.079 17 L CA 0.915 55.675 54.840 -0.132 0.000 0.752 17 L CB -0.360 41.638 42.059 -0.102 0.000 0.906 17 L HN 0.053 nan 8.230 nan 0.000 0.436 18 R N 0.404 120.837 120.500 -0.111 0.000 2.073 18 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 18 R C 2.556 178.807 176.300 -0.081 0.000 1.134 18 R CA 1.908 57.957 56.100 -0.084 0.000 0.952 18 R CB -0.197 30.055 30.300 -0.080 0.000 0.850 18 R HN 0.436 nan 8.270 nan 0.000 0.433 19 S N -1.296 114.343 115.700 -0.101 0.000 2.423 19 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 19 S C 1.487 176.043 174.600 -0.074 0.000 1.014 19 S CA 1.177 59.325 58.200 -0.087 0.000 0.965 19 S CB 0.034 63.171 63.200 -0.105 0.000 0.785 19 S HN 0.653 nan 8.310 nan 0.000 0.495 20 G N 1.246 109.996 108.800 -0.082 0.000 2.176 20 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 20 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 20 G C 0.932 175.794 174.900 -0.062 0.000 0.986 20 G CA 0.245 45.307 45.100 -0.064 0.000 0.643 20 G HN 0.500 nan 8.290 nan 0.000 0.522 21 R N -0.609 119.842 120.500 -0.081 0.000 2.120 21 R HA 0.223 4.563 4.340 -0.000 0.000 0.234 21 R C 0.873 177.137 176.300 -0.060 0.000 1.123 21 R CA 1.007 57.066 56.100 -0.068 0.000 0.975 21 R CB -0.032 30.215 30.300 -0.088 0.000 0.866 21 R HN 0.432 nan 8.270 nan 0.000 0.446 22 L N 0.223 121.394 121.223 -0.087 0.000 2.422 22 L HA 0.441 4.781 4.340 -0.000 0.000 0.264 22 L C -0.767 176.066 176.870 -0.061 0.000 0.984 22 L CA -1.022 53.781 54.840 -0.063 0.000 0.819 22 L CB 2.221 44.232 42.059 -0.080 0.000 1.330 22 L HN -0.233 nan 8.230 nan 0.000 0.410 23 K N 1.270 121.648 120.400 -0.037 0.000 2.352 23 K HA 0.608 4.928 4.320 -0.000 0.000 0.240 23 K C -0.676 175.905 176.600 -0.032 0.000 1.017 23 K CA -0.676 55.589 56.287 -0.037 0.000 0.851 23 K CB 1.775 34.257 32.500 -0.029 0.000 1.261 23 K HN 0.369 nan 8.250 nan 0.000 0.451 24 I N 1.747 122.297 120.570 -0.034 0.000 2.752 24 I HA -0.015 4.155 4.170 -0.000 0.000 0.289 24 I C 1.258 177.354 176.117 -0.036 0.000 1.197 24 I CA 1.739 63.019 61.300 -0.033 0.000 1.432 24 I CB 0.080 38.061 38.000 -0.032 0.000 1.359 24 I HN 0.922 nan 8.210 nan 0.000 0.571 25 G N 3.966 112.737 108.800 -0.048 0.000 2.232 25 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.226 25 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.226 25 G C 0.023 174.874 174.900 -0.082 0.000 0.996 25 G CA -0.406 44.656 45.100 -0.063 0.000 0.626 25 G HN 0.572 nan 8.290 nan 0.000 0.509 26 D N 0.601 120.974 120.400 -0.046 0.000 2.354 26 D HA 0.530 5.170 4.640 -0.000 0.000 0.247 26 D C 0.474 176.749 176.300 -0.043 0.000 1.138 26 D CA -0.120 53.880 54.000 0.000 0.000 0.958 26 D CB 0.451 41.275 40.800 0.040 0.000 1.144 26 D HN 0.400 nan 8.370 nan 0.000 0.458 27 H N -0.502 118.590 119.070 0.037 0.000 2.551 27 H HA 0.330 4.886 4.556 -0.000 0.000 0.358 27 H C 0.048 175.425 175.328 0.081 0.000 1.151 27 H CA -0.277 55.800 56.048 0.048 0.000 1.374 27 H CB 0.685 30.469 29.762 0.036 0.000 1.473 27 H HN 0.068 nan 8.280 nan 0.000 0.574 28 L N 3.742 125.083 121.223 0.197 0.000 2.421 28 L HA 0.327 4.667 4.340 -0.000 0.000 0.263 28 L C -1.568 175.389 176.870 0.145 0.000 1.122 28 L CA -1.912 53.042 54.840 0.190 0.000 0.804 28 L CB 0.700 42.833 42.059 0.124 0.000 1.150 28 L HN 0.561 nan 8.230 nan 0.000 0.457 29 P HA 0.112 nan 4.420 nan 0.000 0.277 29 P C -0.659 176.633 177.300 -0.013 0.000 1.276 29 P CA -0.497 62.631 63.100 0.046 0.000 0.788 29 P CB 0.579 32.298 31.700 0.031 0.000 1.114 30 S N -1.064 114.621 115.700 -0.024 0.000 2.589 30 S HA 0.034 4.503 4.470 -0.000 0.000 0.265 30 S C 1.143 175.700 174.600 -0.071 0.000 1.342 30 S CA -0.255 57.924 58.200 -0.035 0.000 1.005 30 S CB 0.199 63.383 63.200 -0.028 0.000 0.909 30 S HN 0.444 nan 8.310 nan 0.000 0.555 31 E N 0.400 120.564 120.200 -0.059 0.000 2.150 31 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 31 E C 2.136 178.689 176.600 -0.079 0.000 0.985 31 E CA 0.916 57.272 56.400 -0.075 0.000 0.814 31 E CB -0.137 29.533 29.700 -0.050 0.000 0.752 31 E HN 0.686 nan 8.360 nan 0.000 0.466 32 R N 1.557 122.021 120.500 -0.059 0.000 2.073 32 R HA -0.114 4.225 4.340 -0.000 0.000 0.234 32 R C 2.014 178.273 176.300 -0.068 0.000 1.134 32 R CA 1.855 57.923 56.100 -0.053 0.000 0.952 32 R CB -0.712 29.565 30.300 -0.037 0.000 0.850 32 R HN 0.123 nan 8.270 nan 0.000 0.433 33 A N 0.453 123.227 122.820 -0.076 0.000 1.898 33 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 33 A C 2.357 179.851 177.584 -0.151 0.000 1.181 33 A CA 1.415 53.398 52.037 -0.089 0.000 0.620 33 A CB -0.591 18.366 19.000 -0.072 0.000 0.819 33 A HN 0.373 nan 8.150 nan 0.000 0.442 34 L N -0.813 120.283 121.223 -0.212 0.000 2.027 34 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 34 L C 2.958 179.688 176.870 -0.233 0.000 1.074 34 L CA 1.471 56.113 54.840 -0.330 0.000 0.745 34 L CB -0.389 41.441 42.059 -0.381 0.000 0.898 34 L HN 0.529 nan 8.230 nan 0.000 0.433 35 S N -0.337 115.271 115.700 -0.154 0.000 2.374 35 S HA -0.313 4.157 4.470 -0.000 0.000 0.227 35 S C 1.902 176.447 174.600 -0.091 0.000 1.037 35 S CA 2.169 60.305 58.200 -0.106 0.000 1.024 35 S CB -0.145 63.011 63.200 -0.074 0.000 0.861 35 S HN 0.491 nan 8.310 nan 0.000 0.456 36 E N -0.576 119.572 120.200 -0.087 0.000 2.016 36 E HA -0.104 4.245 4.350 -0.000 0.000 0.190 36 E C 2.073 178.633 176.600 -0.068 0.000 0.985 36 E CA 1.580 57.942 56.400 -0.063 0.000 0.802 36 E CB -0.445 29.225 29.700 -0.050 0.000 0.762 36 E HN 0.549 nan 8.360 nan 0.000 0.448 37 T N 1.573 116.070 114.554 -0.095 0.000 2.685 37 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 37 T C 1.753 176.406 174.700 -0.078 0.000 1.034 37 T CA 1.489 63.538 62.100 -0.086 0.000 1.149 37 T CB -0.173 68.607 68.868 -0.146 0.000 0.860 37 T HN 0.187 nan 8.240 nan 0.000 0.449 38 L N 0.009 121.156 121.223 -0.126 0.000 2.492 38 L HA 0.258 4.598 4.340 -0.000 0.000 0.223 38 L C 1.854 178.697 176.870 -0.045 0.000 1.132 38 L CA 0.362 55.151 54.840 -0.086 0.000 0.850 38 L CB -0.531 41.450 42.059 -0.131 0.000 0.966 38 L HN 0.482 nan 8.230 nan 0.000 0.454 39 G N 1.450 110.222 108.800 -0.046 0.000 2.221 39 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.265 39 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.265 39 G C 0.083 174.968 174.900 -0.026 0.000 1.041 39 G CA 0.332 45.415 45.100 -0.028 0.000 0.807 39 G HN 0.296 nan 8.290 nan 0.000 0.502 40 V N -2.207 117.684 119.914 -0.037 0.000 2.769 40 V HA 0.928 5.048 4.120 -0.000 0.000 0.312 40 V C 0.731 176.806 176.094 -0.031 0.000 1.061 40 V CA -0.287 61.995 62.300 -0.029 0.000 0.931 40 V CB 1.570 33.374 31.823 -0.031 0.000 1.010 40 V HN 1.434 nan 8.190 nan 0.000 0.433 41 S N 2.522 118.210 115.700 -0.021 0.000 2.560 41 S HA 0.138 4.608 4.470 -0.000 0.000 0.276 41 S C 0.927 175.512 174.600 -0.025 0.000 1.350 41 S CA 0.436 58.623 58.200 -0.020 0.000 1.024 41 S CB 0.637 63.829 63.200 -0.013 0.000 0.864 41 S HN 0.999 nan 8.310 nan 0.000 0.536 42 R N 1.613 122.098 120.500 -0.025 0.000 2.092 42 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 42 R C 2.591 178.878 176.300 -0.021 0.000 1.119 42 R CA 1.997 58.080 56.100 -0.028 0.000 0.970 42 R CB -1.001 29.284 30.300 -0.025 0.000 0.864 42 R HN 0.907 nan 8.270 nan 0.000 0.440 43 S N -0.728 114.963 115.700 -0.015 0.000 2.368 43 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 43 S C 2.061 176.657 174.600 -0.007 0.000 1.029 43 S CA 1.272 59.467 58.200 -0.010 0.000 0.988 43 S CB -0.672 62.524 63.200 -0.007 0.000 0.838 43 S HN 0.474 nan 8.310 nan 0.000 0.462 44 S N 2.194 117.890 115.700 -0.008 0.000 2.402 44 S HA 0.009 4.479 4.470 -0.000 0.000 0.229 44 S C 1.859 176.457 174.600 -0.003 0.000 1.021 44 S CA 0.906 59.105 58.200 -0.002 0.000 0.974 44 S CB -0.844 62.355 63.200 -0.001 0.000 0.800 44 S HN 0.430 nan 8.310 nan 0.000 0.484 45 L N 2.241 123.454 121.223 -0.016 0.000 2.046 45 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 45 L C 2.576 179.435 176.870 -0.017 0.000 1.077 45 L CA 1.618 56.442 54.840 -0.027 0.000 0.747 45 L CB -0.665 41.363 42.059 -0.052 0.000 0.896 45 L HN 0.206 nan 8.230 nan 0.000 0.432 46 R N -0.334 120.157 120.500 -0.015 0.000 2.096 46 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 46 R C 2.078 178.379 176.300 0.003 0.000 1.127 46 R CA 1.584 57.679 56.100 -0.008 0.000 0.968 46 R CB -0.509 29.786 30.300 -0.008 0.000 0.861 46 R HN 0.555 nan 8.270 nan 0.000 0.440 47 E N 1.002 121.205 120.200 0.006 0.000 2.077 47 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 47 E C 2.129 178.745 176.600 0.027 0.000 0.989 47 E CA 1.194 57.602 56.400 0.013 0.000 0.800 47 E CB -0.122 29.584 29.700 0.012 0.000 0.746 47 E HN 0.366 nan 8.360 nan 0.000 0.452 48 A N 1.237 124.079 122.820 0.036 0.000 1.930 48 A HA -0.136 4.183 4.320 -0.000 0.000 0.217 48 A C 2.201 179.822 177.584 0.063 0.000 1.175 48 A CA 0.966 53.046 52.037 0.071 0.000 0.627 48 A CB -0.565 18.476 19.000 0.069 0.000 0.815 48 A HN 0.116 nan 8.150 nan 0.000 0.443 49 L N -1.120 120.121 121.223 0.029 0.000 2.056 49 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 49 L C 2.841 179.729 176.870 0.029 0.000 1.078 49 L CA 1.272 56.125 54.840 0.023 0.000 0.749 49 L CB -0.474 41.587 42.059 0.004 0.000 0.901 49 L HN 0.353 nan 8.230 nan 0.000 0.433 50 R N -0.606 119.909 120.500 0.025 0.000 2.120 50 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 50 R C 2.216 178.534 176.300 0.029 0.000 1.123 50 R CA 1.060 57.173 56.100 0.022 0.000 0.975 50 R CB -0.366 29.943 30.300 0.016 0.000 0.866 50 R HN 0.213 nan 8.270 nan 0.000 0.446 51 V N 1.357 121.296 119.914 0.042 0.000 2.379 51 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 51 V C 2.279 178.413 176.094 0.067 0.000 1.044 51 V CA 1.411 63.740 62.300 0.048 0.000 1.036 51 V CB -0.316 31.541 31.823 0.056 0.000 0.664 51 V HN 0.276 nan 8.190 nan 0.000 0.453 52 L N -0.122 121.152 121.223 0.085 0.000 2.131 52 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 52 L C 2.552 179.451 176.870 0.048 0.000 1.092 52 L CA 1.821 56.708 54.840 0.079 0.000 0.759 52 L CB -0.416 41.679 42.059 0.060 0.000 0.903 52 L HN 0.447 nan 8.230 nan 0.000 0.435 53 E N 0.089 120.311 120.200 0.037 0.000 2.072 53 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 53 E C 2.215 178.830 176.600 0.024 0.000 0.985 53 E CA 1.127 57.542 56.400 0.025 0.000 0.801 53 E CB 0.013 29.726 29.700 0.020 0.000 0.750 53 E HN 0.464 nan 8.360 nan 0.000 0.452 54 A N 0.680 123.515 122.820 0.025 0.000 1.969 54 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 54 A C 2.116 179.713 177.584 0.023 0.000 1.169 54 A CA 0.760 52.809 52.037 0.021 0.000 0.635 54 A CB -0.469 18.541 19.000 0.017 0.000 0.810 54 A HN 0.288 nan 8.150 nan 0.000 0.445 55 L N -1.639 119.603 121.223 0.033 0.000 2.201 55 L HA 0.028 4.368 4.340 -0.000 0.000 0.212 55 L C 1.967 178.854 176.870 0.028 0.000 1.105 55 L CA 0.938 55.799 54.840 0.036 0.000 0.775 55 L CB -0.242 41.855 42.059 0.063 0.000 0.913 55 L HN 0.618 nan 8.230 nan 0.000 0.440 56 G N -1.468 107.347 108.800 0.025 0.000 2.179 56 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 56 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 56 G C 0.858 175.767 174.900 0.015 0.000 0.990 56 G CA 0.455 45.566 45.100 0.017 0.000 0.646 56 G HN 0.202 nan 8.290 nan 0.000 0.517 57 T N 0.765 115.333 114.554 0.023 0.000 2.746 57 T HA 0.193 4.542 4.350 -0.000 0.000 0.267 57 T C 1.441 176.149 174.700 0.014 0.000 1.039 57 T CA 1.584 63.696 62.100 0.020 0.000 1.142 57 T CB -0.152 68.734 68.868 0.029 0.000 0.866 57 T HN 1.134 nan 8.240 nan 0.000 0.444 58 I N -2.396 118.183 120.570 0.016 0.000 3.108 58 I HA 0.818 4.988 4.170 -0.000 0.000 0.312 58 I C -0.855 175.264 176.117 0.003 0.000 1.095 58 I CA -1.187 60.119 61.300 0.009 0.000 1.000 58 I CB 2.544 40.556 38.000 0.019 0.000 1.229 58 I HN -0.105 nan 8.210 nan 0.000 0.454 59 S N 0.549 116.243 115.700 -0.009 0.000 2.533 59 S HA 0.538 5.008 4.470 -0.000 0.000 0.271 59 S C -0.256 174.337 174.600 -0.012 0.000 1.143 59 S CA 0.092 58.287 58.200 -0.008 0.000 0.891 59 S CB 1.720 64.912 63.200 -0.014 0.000 1.105 59 S HN 0.981 nan 8.310 nan 0.000 0.468 60 T N 0.778 115.334 114.554 0.002 0.000 3.331 60 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 60 T C 0.501 175.210 174.700 0.016 0.000 1.010 60 T CA 0.163 62.270 62.100 0.012 0.000 0.928 60 T CB 0.317 69.197 68.868 0.020 0.000 1.154 60 T HN 0.781 nan 8.240 nan 0.000 0.516 61 A N 1.117 123.942 122.820 0.009 0.000 2.574 61 A HA 0.501 4.821 4.320 -0.000 0.000 0.283 61 A C 1.369 178.961 177.584 0.014 0.000 1.270 61 A CA 0.035 52.080 52.037 0.014 0.000 0.945 61 A CB -0.373 18.635 19.000 0.013 0.000 1.127 61 A HN 0.679 nan 8.150 nan 0.000 0.522 62 T N -3.689 110.873 114.554 0.013 0.000 4.022 62 T HA 0.474 4.824 4.350 -0.000 0.000 0.347 62 T C 1.794 176.516 174.700 0.038 0.000 1.227 62 T CA 0.530 62.641 62.100 0.018 0.000 0.898 62 T CB -0.838 68.032 68.868 0.003 0.000 2.033 62 T HN 1.097 nan 8.240 nan 0.000 0.525 63 G N 0.784 109.617 108.800 0.056 0.000 3.760 63 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.272 63 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.272 63 G C 1.362 176.286 174.900 0.039 0.000 0.944 63 G CA 2.116 47.249 45.100 0.055 0.000 0.841 63 G HN 1.309 nan 8.290 nan 0.000 1.355 64 S N -0.015 115.709 115.700 0.039 0.000 2.730 64 S HA 0.509 4.979 4.470 -0.000 0.000 0.244 64 S C 0.663 175.280 174.600 0.028 0.000 1.022 64 S CA 1.042 59.260 58.200 0.029 0.000 1.014 64 S CB -0.485 62.729 63.200 0.025 0.000 0.963 64 S HN 2.363 nan 8.310 nan 0.000 0.540 65 G N 2.100 110.920 108.800 0.033 0.000 2.384 65 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.204 65 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.204 65 G C -2.382 172.538 174.900 0.033 0.000 1.237 65 G CA -0.148 44.969 45.100 0.029 0.000 1.060 65 G HN 0.053 nan 8.290 nan 0.000 0.514 66 P HA -0.186 nan 4.420 nan 0.000 0.217 66 P C 1.577 178.897 177.300 0.034 0.000 1.148 66 P CA 1.937 65.055 63.100 0.030 0.000 0.828 66 P CB -0.070 31.642 31.700 0.021 0.000 0.783 67 R N 0.815 121.333 120.500 0.029 0.000 2.152 67 R HA -0.026 4.313 4.340 -0.000 0.000 0.232 67 R C 1.814 178.134 176.300 0.033 0.000 1.117 67 R CA 1.790 57.905 56.100 0.025 0.000 0.981 67 R CB -1.256 29.055 30.300 0.019 0.000 0.870 67 R HN 0.014 nan 8.270 nan 0.000 0.451 68 S N -0.225 115.507 115.700 0.052 0.000 2.631 68 S HA 0.345 4.814 4.470 -0.000 0.000 0.217 68 S C 0.441 175.131 174.600 0.149 0.000 0.958 68 S CA 0.306 58.554 58.200 0.081 0.000 0.920 68 S CB 0.298 63.555 63.200 0.096 0.000 0.776 68 S HN 0.810 nan 8.310 nan 0.000 0.517 69 G N 0.819 109.692 108.800 0.122 0.000 2.582 69 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.222 69 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.222 69 G C -0.682 174.303 174.900 0.142 0.000 1.311 69 G CA -0.649 44.557 45.100 0.177 0.000 0.915 69 G HN 0.256 nan 8.290 nan 0.000 0.528 70 T N 0.739 115.376 114.554 0.138 0.000 2.848 70 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 70 T C 0.405 175.081 174.700 -0.039 0.000 0.995 70 T CA 0.317 62.439 62.100 0.037 0.000 0.970 70 T CB 1.210 70.102 68.868 0.039 0.000 0.976 70 T HN 1.273 nan 8.240 nan 0.000 0.441 71 I N -0.421 120.074 120.570 -0.124 0.000 2.910 71 I HA 0.683 4.853 4.170 -0.000 0.000 0.310 71 I C -0.740 175.334 176.117 -0.072 0.000 1.043 71 I CA -1.626 59.563 61.300 -0.185 0.000 1.053 71 I CB 1.490 39.297 38.000 -0.321 0.000 1.242 71 I HN 0.517 nan 8.210 nan 0.000 0.452 72 I N 2.995 123.535 120.570 -0.049 0.000 2.396 72 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 72 I C 0.968 177.066 176.117 -0.032 0.000 1.056 72 I CA 0.005 61.295 61.300 -0.017 0.000 1.365 72 I CB 1.439 39.438 38.000 -0.003 0.000 1.407 72 I HN 0.870 nan 8.210 nan 0.000 0.509 73 T N 1.802 116.343 114.554 -0.022 0.000 2.978 73 T HA 0.218 4.568 4.350 -0.000 0.000 0.248 73 T C 1.174 175.864 174.700 -0.016 0.000 1.018 73 T CA 0.339 62.425 62.100 -0.023 0.000 1.026 73 T CB 0.348 69.204 68.868 -0.020 0.000 1.032 73 T HN 0.768 nan 8.240 nan 0.000 0.485 74 A N 1.163 123.978 122.820 -0.009 0.000 2.748 74 A HA 0.149 4.469 4.320 -0.000 0.000 0.297 74 A C 0.706 178.286 177.584 -0.006 0.000 1.508 74 A CA 0.663 52.696 52.037 -0.007 0.000 0.799 74 A CB -2.278 16.714 19.000 -0.013 0.000 1.011 74 A HN 1.517 nan 8.150 nan 0.000 0.500 75 A N -0.884 121.935 122.820 -0.002 0.000 2.269 75 A HA 0.812 5.131 4.320 -0.000 0.000 0.319 75 A C -0.644 176.942 177.584 0.004 0.000 1.110 75 A CA -1.235 50.801 52.037 -0.001 0.000 0.847 75 A CB 0.471 19.470 19.000 -0.002 0.000 1.161 75 A HN 0.196 nan 8.150 nan 0.000 0.497 76 P HA 0.098 nan 4.420 nan 0.000 0.221 76 P C 0.972 178.278 177.300 0.009 0.000 1.150 76 P CA 1.680 64.783 63.100 0.005 0.000 0.800 76 P CB -0.035 31.666 31.700 0.002 0.000 0.787 77 G N -0.104 108.702 108.800 0.010 0.000 2.645 77 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.239 77 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.239 77 G C 0.222 175.129 174.900 0.011 0.000 1.331 77 G CA 0.145 45.252 45.100 0.012 0.000 0.890 77 G HN 0.285 nan 8.290 nan 0.000 0.572 78 Q N -0.059 119.748 119.800 0.012 0.000 2.247 78 Q HA 0.496 4.835 4.340 -0.000 0.000 0.211 78 Q C 2.688 178.693 176.000 0.009 0.000 0.861 78 Q CA 0.777 56.587 55.803 0.012 0.000 0.949 78 Q CB 0.590 29.336 28.738 0.013 0.000 1.115 78 Q HN 0.972 nan 8.270 nan 0.000 0.507 79 A N 1.441 124.265 122.820 0.007 0.000 1.884 79 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 79 A C 2.002 179.587 177.584 0.002 0.000 1.197 79 A CA 1.663 53.702 52.037 0.004 0.000 0.637 79 A CB -0.602 18.400 19.000 0.002 0.000 0.827 79 A HN 0.402 nan 8.150 nan 0.000 0.450 80 L N -0.468 120.756 121.223 0.001 0.000 2.056 80 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 80 L C 2.535 179.405 176.870 0.000 0.000 1.078 80 L CA 2.541 57.380 54.840 -0.002 0.000 0.749 80 L CB -0.581 41.476 42.059 -0.004 0.000 0.901 80 L HN 0.280 nan 8.230 nan 0.000 0.433 81 S N -0.610 115.093 115.700 0.006 0.000 2.383 81 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 81 S C 1.898 176.505 174.600 0.011 0.000 1.026 81 S CA 1.387 59.593 58.200 0.012 0.000 0.981 81 S CB -0.363 62.849 63.200 0.019 0.000 0.818 81 S HN 0.441 nan 8.310 nan 0.000 0.472 82 L N 0.782 122.010 121.223 0.009 0.000 2.046 82 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 82 L C 2.723 179.595 176.870 0.004 0.000 1.077 82 L CA 1.373 56.217 54.840 0.008 0.000 0.747 82 L CB -0.708 41.354 42.059 0.006 0.000 0.896 82 L HN 0.350 nan 8.230 nan 0.000 0.432 83 S N -0.196 115.505 115.700 0.001 0.000 2.348 83 S HA -0.156 4.314 4.470 -0.000 0.000 0.221 83 S C 1.998 176.596 174.600 -0.004 0.000 1.033 83 S CA 1.496 59.694 58.200 -0.003 0.000 1.010 83 S CB -0.222 62.974 63.200 -0.006 0.000 0.891 83 S HN 0.166 nan 8.310 nan 0.000 0.442 84 V N 1.512 121.423 119.914 -0.004 0.000 2.332 84 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 84 V C 2.702 178.793 176.094 -0.006 0.000 1.055 84 V CA 2.384 64.678 62.300 -0.009 0.000 1.038 84 V CB -1.393 30.425 31.823 -0.010 0.000 0.651 84 V HN 0.581 nan 8.190 nan 0.000 0.450 85 T N 0.091 114.649 114.554 0.006 0.000 2.867 85 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 85 T C 1.843 176.546 174.700 0.005 0.000 1.057 85 T CA 1.159 63.266 62.100 0.013 0.000 1.136 85 T CB -0.191 68.693 68.868 0.027 0.000 0.874 85 T HN 0.294 nan 8.240 nan 0.000 0.466 86 L N 0.690 121.914 121.223 0.002 0.000 2.093 86 L HA -0.071 4.268 4.340 -0.000 0.000 0.208 86 L C 2.785 179.652 176.870 -0.005 0.000 1.085 86 L CA 1.257 56.097 54.840 0.000 0.000 0.755 86 L CB -0.530 41.529 42.059 0.000 0.000 0.904 86 L HN 0.324 nan 8.230 nan 0.000 0.435 87 Q N -0.343 119.452 119.800 -0.009 0.000 2.230 87 Q HA -0.155 4.184 4.340 -0.000 0.000 0.202 87 Q C 2.336 178.322 176.000 -0.023 0.000 0.963 87 Q CA 0.872 56.667 55.803 -0.013 0.000 0.866 87 Q CB 0.072 28.801 28.738 -0.014 0.000 0.931 87 Q HN 0.512 nan 8.270 nan 0.000 0.452 88 L N 0.387 121.590 121.223 -0.033 0.000 2.027 88 L HA -0.163 4.176 4.340 -0.000 0.000 0.206 88 L C 2.154 178.991 176.870 -0.055 0.000 1.074 88 L CA 1.085 55.884 54.840 -0.069 0.000 0.745 88 L CB -0.177 41.835 42.059 -0.079 0.000 0.898 88 L HN 0.118 nan 8.230 nan 0.000 0.433 89 V N -0.093 119.808 119.914 -0.023 0.000 2.490 89 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 89 V C 2.426 178.518 176.094 -0.003 0.000 1.061 89 V CA 2.153 64.450 62.300 -0.005 0.000 1.064 89 V CB -0.969 30.857 31.823 0.005 0.000 0.670 89 V HN 0.677 nan 8.190 nan 0.000 0.461 90 T N -3.473 111.077 114.554 -0.006 0.000 3.144 90 T HA 0.129 4.479 4.350 -0.000 0.000 0.249 90 T C 0.722 175.420 174.700 -0.003 0.000 1.089 90 T CA 0.533 62.631 62.100 -0.003 0.000 0.989 90 T CB -0.632 68.234 68.868 -0.002 0.000 0.992 90 T HN 0.600 nan 8.240 nan 0.000 0.540 91 N N 0.380 119.074 118.700 -0.010 0.000 2.828 91 N HA -0.246 4.493 4.740 -0.000 0.000 0.248 91 N C 0.878 176.386 175.510 -0.003 0.000 1.044 91 N CA 0.910 53.956 53.050 -0.006 0.000 0.851 91 N CB -1.324 37.166 38.487 0.006 0.000 1.136 91 N HN 0.598 nan 8.380 nan 0.000 0.572 92 Q N 0.146 119.942 119.800 -0.007 0.000 2.230 92 Q HA 0.102 4.442 4.340 -0.000 0.000 0.202 92 Q C -0.199 175.799 176.000 -0.004 0.000 0.963 92 Q CA 0.891 56.692 55.803 -0.004 0.000 0.866 92 Q CB 0.496 29.231 28.738 -0.005 0.000 0.931 92 Q HN 0.262 nan 8.270 nan 0.000 0.452 93 V N -0.183 119.723 119.914 -0.013 0.000 2.735 93 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 93 V C 0.049 176.127 176.094 -0.027 0.000 1.061 93 V CA -0.505 61.787 62.300 -0.014 0.000 0.913 93 V CB 1.751 33.558 31.823 -0.026 0.000 1.005 93 V HN 0.275 nan 8.190 nan 0.000 0.428 94 G N 0.496 109.300 108.800 0.007 0.000 2.537 94 G HA2 0.428 4.387 3.960 -0.000 0.000 0.323 94 G HA3 0.428 4.387 3.960 -0.000 0.000 0.323 94 G C 0.423 175.355 174.900 0.054 0.000 1.207 94 G CA -0.310 44.803 45.100 0.022 0.000 0.976 94 G HN 0.730 nan 8.290 nan 0.000 0.487 95 H N -0.583 118.627 119.070 0.233 0.000 2.387 95 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 95 H C 2.139 177.644 175.328 0.296 0.000 1.099 95 H CA 2.116 58.370 56.048 0.344 0.000 1.315 95 H CB -0.095 29.977 29.762 0.516 0.000 1.380 95 H HN 0.774 nan 8.280 nan 0.000 0.513 96 H N 1.013 120.291 119.070 0.347 0.000 2.352 96 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 96 H C 1.698 177.073 175.328 0.079 0.000 1.097 96 H CA 1.933 58.100 56.048 0.199 0.000 1.311 96 H CB 0.121 30.007 29.762 0.207 0.000 1.377 96 H HN 0.284 nan 8.280 nan 0.000 0.504 97 D N -0.001 120.464 120.400 0.109 0.000 2.117 97 D HA -0.137 4.502 4.640 -0.000 0.000 0.197 97 D C 2.386 178.621 176.300 -0.108 0.000 0.987 97 D CA 1.421 55.418 54.000 -0.005 0.000 0.829 97 D CB -0.109 40.706 40.800 0.025 0.000 0.961 97 D HN 0.496 nan 8.370 nan 0.000 0.460 98 I N 0.343 120.830 120.570 -0.139 0.000 2.226 98 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 98 I C 2.477 178.441 176.117 -0.255 0.000 1.100 98 I CA 0.829 61.981 61.300 -0.247 0.000 1.374 98 I CB -0.303 37.405 38.000 -0.486 0.000 1.057 98 I HN -0.018 nan 8.210 nan 0.000 0.413 99 Y N 2.125 122.198 120.300 -0.379 0.000 2.097 99 Y HA -0.281 4.268 4.550 -0.000 0.000 0.282 99 Y C 2.420 178.123 175.900 -0.328 0.000 1.152 99 Y CA 1.776 59.642 58.100 -0.390 0.000 1.136 99 Y CB -0.399 37.553 38.460 -0.847 0.000 0.975 99 Y HN 0.158 nan 8.280 nan 0.000 0.498 100 E N -0.717 119.164 120.200 -0.532 0.000 2.085 100 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 100 E C 2.076 178.472 176.600 -0.340 0.000 0.994 100 E CA 1.873 57.978 56.400 -0.492 0.000 0.801 100 E CB -0.272 29.254 29.700 -0.289 0.000 0.743 100 E HN 0.488 nan 8.360 nan 0.000 0.453 101 T N 0.885 115.292 114.554 -0.244 0.000 2.746 101 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 101 T C 1.816 176.422 174.700 -0.157 0.000 1.039 101 T CA 1.019 63.020 62.100 -0.165 0.000 1.142 101 T CB -0.118 68.676 68.868 -0.124 0.000 0.866 101 T HN 0.132 nan 8.240 nan 0.000 0.444 102 R N 0.794 121.182 120.500 -0.187 0.000 2.073 102 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 102 R C 2.807 179.022 176.300 -0.140 0.000 1.134 102 R CA 1.030 57.050 56.100 -0.133 0.000 0.952 102 R CB -0.228 30.004 30.300 -0.113 0.000 0.850 102 R HN 0.371 nan 8.270 nan 0.000 0.433 103 Q N 0.700 120.338 119.800 -0.270 0.000 2.096 103 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 103 Q C 2.232 178.178 176.000 -0.090 0.000 0.982 103 Q CA 1.227 56.898 55.803 -0.219 0.000 0.850 103 Q CB -0.385 28.113 28.738 -0.401 0.000 0.901 103 Q HN 0.228 nan 8.270 nan 0.000 0.422 104 L N 0.471 121.634 121.223 -0.100 0.000 1.976 104 L HA -0.155 4.184 4.340 -0.000 0.000 0.209 104 L C 2.216 179.110 176.870 0.040 0.000 1.071 104 L CA 1.639 56.464 54.840 -0.025 0.000 0.746 104 L CB -0.869 41.152 42.059 -0.065 0.000 0.890 104 L HN 0.135 nan 8.230 nan 0.000 0.432 105 L N -0.654 120.572 121.223 0.005 0.000 1.994 105 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 105 L C 2.625 179.566 176.870 0.118 0.000 1.071 105 L CA 1.683 56.550 54.840 0.045 0.000 0.745 105 L CB -0.817 41.244 42.059 0.002 0.000 0.892 105 L HN 0.370 nan 8.230 nan 0.000 0.431 106 E N 0.150 120.400 120.200 0.083 0.000 2.110 106 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 106 E C 2.197 178.878 176.600 0.135 0.000 0.988 106 E CA 1.121 57.588 56.400 0.113 0.000 0.804 106 E CB -0.272 29.488 29.700 0.100 0.000 0.745 106 E HN 0.580 nan 8.360 nan 0.000 0.458 107 G N 1.210 110.085 108.800 0.124 0.000 2.418 107 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 107 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 107 G C 1.245 176.251 174.900 0.176 0.000 1.158 107 G CA 0.452 45.626 45.100 0.124 0.000 0.771 107 G HN 0.342 nan 8.290 nan 0.000 0.545 108 W N 1.815 123.156 121.300 0.070 0.000 2.388 108 W HA 0.055 4.715 4.660 -0.000 0.000 0.294 108 W C 2.453 179.071 176.519 0.164 0.000 1.212 108 W CA 1.609 59.039 57.345 0.142 0.000 1.271 108 W CB -0.388 29.118 29.460 0.077 0.000 1.126 108 W HN 0.311 nan 8.180 nan 0.000 0.535 109 A N 1.071 124.099 122.820 0.347 0.000 1.902 109 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 109 A C 2.204 179.853 177.584 0.108 0.000 1.181 109 A CA 2.768 54.946 52.037 0.235 0.000 0.623 109 A CB -1.232 17.881 19.000 0.189 0.000 0.818 109 A HN 0.282 nan 8.150 nan 0.000 0.443 110 A N -0.690 122.174 122.820 0.074 0.000 1.872 110 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 110 A C 2.099 179.639 177.584 -0.073 0.000 1.187 110 A CA 1.539 53.586 52.037 0.017 0.000 0.614 110 A CB -0.641 18.372 19.000 0.021 0.000 0.826 110 A HN 0.664 nan 8.150 nan 0.000 0.442 111 L N -0.458 120.681 121.223 -0.139 0.000 2.079 111 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 111 L C 0.657 177.185 176.870 -0.570 0.000 1.081 111 L CA 1.806 56.440 54.840 -0.343 0.000 0.752 111 L CB -0.625 41.193 42.059 -0.402 0.000 0.896 111 L HN 0.533 nan 8.230 nan 0.000 0.433 112 H N -0.955 117.903 119.070 -0.354 0.000 2.421 112 H HA 0.453 5.009 4.556 -0.000 0.000 0.241 112 H C 0.030 175.283 175.328 -0.124 0.000 1.428 112 H CA 0.112 55.971 56.048 -0.315 0.000 1.136 112 H CB -0.100 29.331 29.762 -0.551 0.000 1.612 112 H HN 0.271 nan 8.280 nan 0.000 0.537 113 S N -0.610 115.082 115.700 -0.012 0.000 2.689 113 S HA 0.686 5.156 4.470 -0.000 0.000 0.306 113 S C -0.086 174.552 174.600 0.064 0.000 1.104 113 S CA -0.954 57.284 58.200 0.063 0.000 0.973 113 S CB 2.409 65.674 63.200 0.108 0.000 1.121 113 S HN 0.224 nan 8.310 nan 0.000 0.523 114 S N -0.365 115.404 115.700 0.115 0.000 2.532 114 S HA 0.632 5.101 4.470 -0.000 0.000 0.299 114 S C 0.831 175.566 174.600 0.225 0.000 1.105 114 S CA -0.283 57.984 58.200 0.112 0.000 1.018 114 S CB 1.152 64.394 63.200 0.070 0.000 1.021 114 S HN 1.239 nan 8.310 nan 0.000 0.483 115 A N 3.661 126.612 122.820 0.219 0.000 2.019 115 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 115 A C 1.407 179.231 177.584 0.400 0.000 1.164 115 A CA 1.648 53.910 52.037 0.376 0.000 0.644 115 A CB -0.580 18.529 19.000 0.183 0.000 0.805 115 A HN 0.863 nan 8.150 nan 0.000 0.449 116 E N -0.925 119.379 120.200 0.173 0.000 2.478 116 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 116 E C 1.830 178.408 176.600 -0.036 0.000 1.045 116 E CA 0.411 56.852 56.400 0.069 0.000 0.868 116 E CB -0.043 29.680 29.700 0.038 0.000 0.885 116 E HN 0.630 nan 8.360 nan 0.000 0.505 117 R N 0.471 120.946 120.500 -0.042 0.000 2.128 117 R HA 0.148 4.488 4.340 -0.000 0.000 0.211 117 R C 0.898 176.976 176.300 -0.369 0.000 1.067 117 R CA 0.656 56.674 56.100 -0.138 0.000 1.010 117 R CB 0.097 30.368 30.300 -0.049 0.000 0.922 117 R HN 0.174 nan 8.270 nan 0.000 0.457 118 G N 0.113 108.476 108.800 -0.728 0.000 2.444 118 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.268 118 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.268 118 G C -1.060 172.872 174.900 -1.613 0.000 1.203 118 G CA -0.424 43.791 45.100 -1.475 0.000 0.835 118 G HN 0.159 nan 8.290 nan 0.000 0.543 119 D N 1.924 121.761 120.400 -0.939 0.000 2.563 119 D HA 0.061 4.701 4.640 -0.000 0.000 0.222 119 D C 0.801 176.880 176.300 -0.368 0.000 1.145 119 D CA -0.615 53.055 54.000 -0.549 0.000 1.001 119 D CB 0.041 40.669 40.800 -0.287 0.000 1.049 119 D HN 0.565 nan 8.370 nan 0.000 0.515 120 W N 1.396 122.676 121.300 -0.034 0.000 2.342 120 W HA -0.142 4.518 4.660 -0.000 0.000 0.297 120 W C 1.796 178.311 176.519 -0.007 0.000 1.213 120 W CA -0.110 57.221 57.345 -0.024 0.000 1.251 120 W CB 0.058 29.508 29.460 -0.017 0.000 1.136 120 W HN 0.219 nan 8.180 nan 0.000 0.526 121 D N 0.434 120.931 120.400 0.162 0.000 2.178 121 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 121 D C 2.232 178.567 176.300 0.058 0.000 0.980 121 D CA 1.398 55.454 54.000 0.094 0.000 0.842 121 D CB -0.655 40.174 40.800 0.049 0.000 0.948 121 D HN 0.080 nan 8.370 nan 0.000 0.472 122 V N 1.625 121.555 119.914 0.027 0.000 2.307 122 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 122 V C 2.610 178.734 176.094 0.050 0.000 1.045 122 V CA 1.759 64.065 62.300 0.009 0.000 1.024 122 V CB -0.750 31.055 31.823 -0.029 0.000 0.651 122 V HN 0.172 nan 8.190 nan 0.000 0.449 123 A N -0.115 122.767 122.820 0.103 0.000 1.877 123 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 123 A C 2.181 179.909 177.584 0.239 0.000 1.186 123 A CA 2.134 54.303 52.037 0.221 0.000 0.620 123 A CB -0.567 18.575 19.000 0.237 0.000 0.822 123 A HN 0.557 nan 8.150 nan 0.000 0.443 124 E N 0.144 120.447 120.200 0.171 0.000 2.085 124 E HA -0.127 4.222 4.350 -0.000 0.000 0.194 124 E C 2.015 178.620 176.600 0.009 0.000 0.994 124 E CA 1.654 58.107 56.400 0.087 0.000 0.801 124 E CB -0.434 29.314 29.700 0.080 0.000 0.743 124 E HN 0.507 nan 8.360 nan 0.000 0.453 125 A N 0.206 123.027 122.820 0.002 0.000 1.972 125 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 125 A C 2.248 179.760 177.584 -0.118 0.000 1.169 125 A CA 1.304 53.310 52.037 -0.051 0.000 0.635 125 A CB -0.637 18.336 19.000 -0.044 0.000 0.810 125 A HN 0.332 nan 8.150 nan 0.000 0.446 126 L N -0.651 120.512 121.223 -0.099 0.000 2.046 126 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 126 L C 2.446 179.153 176.870 -0.272 0.000 1.077 126 L CA 1.087 55.805 54.840 -0.203 0.000 0.747 126 L CB -0.572 41.459 42.059 -0.046 0.000 0.896 126 L HN 0.372 nan 8.230 nan 0.000 0.432 127 L N -0.083 121.000 121.223 -0.234 0.000 2.191 127 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 127 L C 2.578 179.352 176.870 -0.159 0.000 1.103 127 L CA 1.012 55.688 54.840 -0.274 0.000 0.769 127 L CB -0.617 41.265 42.059 -0.294 0.000 0.908 127 L HN 0.397 nan 8.230 nan 0.000 0.438 128 E N 0.586 120.708 120.200 -0.131 0.000 2.072 128 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 128 E C 1.907 178.448 176.600 -0.097 0.000 0.985 128 E CA 0.953 57.300 56.400 -0.088 0.000 0.801 128 E CB -0.314 29.344 29.700 -0.069 0.000 0.750 128 E HN 0.298 nan 8.360 nan 0.000 0.452 129 K N 0.216 120.504 120.400 -0.187 0.000 2.097 129 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 129 K C 2.078 178.632 176.600 -0.077 0.000 1.050 129 K CA 1.521 57.684 56.287 -0.207 0.000 0.938 129 K CB -0.227 31.958 32.500 -0.525 0.000 0.718 129 K HN 0.247 nan 8.250 nan 0.000 0.442 130 M N 1.041 120.580 119.600 -0.102 0.000 2.557 130 M HA -0.100 4.380 4.480 -0.000 0.000 0.259 130 M C 0.851 177.295 176.300 0.239 0.000 1.086 130 M CA 0.952 56.295 55.300 0.071 0.000 1.096 130 M CB 0.031 32.491 32.600 -0.234 0.000 1.424 130 M HN 0.035 nan 8.290 nan 0.000 0.488 131 D N 0.337 120.804 120.400 0.111 0.000 2.234 131 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 131 D C 0.460 176.831 176.300 0.118 0.000 0.962 131 D CA 0.744 54.809 54.000 0.109 0.000 0.855 131 D CB -0.260 40.566 40.800 0.042 0.000 0.951 131 D HN 0.265 nan 8.370 nan 0.000 0.500 132 D N 1.752 122.225 120.400 0.123 0.000 2.570 132 D HA -0.071 4.569 4.640 -0.000 0.000 0.243 132 D C -1.265 175.119 176.300 0.139 0.000 1.171 132 D CA -0.992 53.078 54.000 0.117 0.000 0.879 132 D CB 1.360 42.235 40.800 0.126 0.000 1.143 132 D HN 0.082 nan 8.370 nan 0.000 0.511 133 P HA -0.052 nan 4.420 nan 0.000 0.226 133 P C 0.506 177.868 177.300 0.104 0.000 1.153 133 P CA 0.335 63.486 63.100 0.085 0.000 0.777 133 P CB 0.393 32.123 31.700 0.050 0.000 0.794 134 S N -0.299 115.463 115.700 0.103 0.000 2.660 134 S HA 0.137 4.607 4.470 -0.000 0.000 0.227 134 S C 0.578 175.254 174.600 0.127 0.000 0.948 134 S CA -0.361 57.898 58.200 0.099 0.000 0.948 134 S CB -0.597 62.648 63.200 0.076 0.000 0.779 134 S HN 0.051 nan 8.310 nan 0.000 0.487 135 L N 4.537 125.865 121.223 0.176 0.000 2.265 135 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 135 L C -2.255 174.750 176.870 0.226 0.000 1.058 135 L CA -2.077 52.897 54.840 0.223 0.000 0.809 135 L CB 0.263 42.515 42.059 0.321 0.000 1.179 135 L HN -0.064 nan 8.230 nan 0.000 0.429 136 P HA -0.019 nan 4.420 nan 0.000 0.269 136 P C 0.729 178.076 177.300 0.078 0.000 1.215 136 P CA -0.372 62.770 63.100 0.070 0.000 0.780 136 P CB 0.619 32.332 31.700 0.021 0.000 0.898 137 L N 0.975 122.110 121.223 -0.146 0.000 2.191 137 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 137 L C 1.835 178.644 176.870 -0.102 0.000 1.103 137 L CA 1.727 56.373 54.840 -0.322 0.000 0.769 137 L CB -1.906 39.299 42.059 -1.424 0.000 0.908 137 L HN 0.177 nan 8.230 nan 0.000 0.438 138 E N 0.987 121.122 120.200 -0.109 0.000 2.051 138 E HA -0.189 4.160 4.350 -0.000 0.000 0.192 138 E C 1.834 178.410 176.600 -0.040 0.000 0.991 138 E CA 1.789 58.149 56.400 -0.066 0.000 0.799 138 E CB -0.503 29.153 29.700 -0.074 0.000 0.748 138 E HN 0.665 nan 8.360 nan 0.000 0.449 139 D N -0.279 120.097 120.400 -0.040 0.000 2.117 139 D HA -0.127 4.512 4.640 -0.000 0.000 0.198 139 D C 1.498 177.719 176.300 -0.132 0.000 0.982 139 D CA 0.718 54.607 54.000 -0.186 0.000 0.828 139 D CB -0.202 40.544 40.800 -0.089 0.000 0.967 139 D HN 0.079 nan 8.370 nan 0.000 0.464 140 F N 1.231 121.227 119.950 0.077 0.000 2.046 140 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 140 F C 1.777 177.712 175.800 0.225 0.000 1.123 140 F CA 1.410 59.576 58.000 0.277 0.000 1.199 140 F CB -0.305 38.948 39.000 0.420 0.000 0.972 140 F HN -0.093 nan 8.300 nan 0.000 0.474 141 L N 0.003 121.498 121.223 0.453 0.000 2.265 141 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 141 L C 2.664 179.590 176.870 0.094 0.000 1.117 141 L CA 1.204 56.221 54.840 0.296 0.000 0.782 141 L CB -0.666 41.555 42.059 0.269 0.000 0.914 141 L HN 0.175 nan 8.230 nan 0.000 0.441 142 R N -0.127 120.349 120.500 -0.041 0.000 2.075 142 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 142 R C 2.258 178.507 176.300 -0.085 0.000 1.126 142 R CA 1.482 57.505 56.100 -0.130 0.000 0.963 142 R CB -0.113 29.994 30.300 -0.321 0.000 0.858 142 R HN 0.160 nan 8.270 nan 0.000 0.435 143 F N 1.218 121.162 119.950 -0.010 0.000 2.259 143 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 143 F C 2.246 178.005 175.800 -0.069 0.000 1.088 143 F CA 0.878 58.843 58.000 -0.058 0.000 1.358 143 F CB -0.728 38.193 39.000 -0.132 0.000 1.040 143 F HN 0.108 nan 8.300 nan 0.000 0.505 144 D N 0.443 120.877 120.400 0.056 0.000 2.092 144 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 144 D C 2.313 178.802 176.300 0.316 0.000 0.994 144 D CA 1.524 55.573 54.000 0.082 0.000 0.828 144 D CB -0.155 40.744 40.800 0.166 0.000 0.963 144 D HN 0.200 nan 8.370 nan 0.000 0.450 145 A N 0.785 123.755 122.820 0.251 0.000 1.902 145 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 145 A C 2.166 179.878 177.584 0.213 0.000 1.181 145 A CA 1.956 54.139 52.037 0.243 0.000 0.623 145 A CB -0.676 18.418 19.000 0.156 0.000 0.818 145 A HN 0.447 nan 8.150 nan 0.000 0.443 146 E N -1.281 119.028 120.200 0.181 0.000 2.072 146 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 146 E C 1.771 178.446 176.600 0.125 0.000 0.985 146 E CA 1.310 57.798 56.400 0.146 0.000 0.801 146 E CB -0.299 29.506 29.700 0.175 0.000 0.750 146 E HN 0.588 nan 8.360 nan 0.000 0.452 147 F N 1.637 121.570 119.950 -0.028 0.000 2.095 147 F HA -0.247 4.279 4.527 -0.000 0.000 0.298 147 F C 2.212 177.914 175.800 -0.163 0.000 1.104 147 F CA 1.974 59.880 58.000 -0.157 0.000 1.232 147 F CB -0.376 38.406 39.000 -0.364 0.000 0.987 147 F HN 0.134 nan 8.300 nan 0.000 0.475 148 H N -0.695 118.320 119.070 -0.092 0.000 2.423 148 H HA -0.076 4.480 4.556 -0.000 0.000 0.297 148 H C 2.512 177.768 175.328 -0.121 0.000 1.075 148 H CA 1.729 57.691 56.048 -0.144 0.000 1.342 148 H CB -0.405 29.402 29.762 0.074 0.000 1.395 148 H HN 0.266 nan 8.280 nan 0.000 0.530 149 V N 0.319 120.256 119.914 0.039 0.000 2.379 149 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 149 V C 2.736 178.798 176.094 -0.053 0.000 1.044 149 V CA 0.901 63.209 62.300 0.014 0.000 1.036 149 V CB -0.485 31.359 31.823 0.035 0.000 0.664 149 V HN 0.154 nan 8.190 nan 0.000 0.453 150 V N 1.350 121.203 119.914 -0.103 0.000 2.287 150 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 150 V C 2.267 178.263 176.094 -0.163 0.000 1.053 150 V CA 2.652 64.873 62.300 -0.132 0.000 1.027 150 V CB -0.659 31.088 31.823 -0.127 0.000 0.646 150 V HN 0.699 nan 8.190 nan 0.000 0.447 151 I N -0.091 120.337 120.570 -0.236 0.000 2.830 151 I HA -0.078 4.091 4.170 -0.000 0.000 0.263 151 I C 2.376 178.509 176.117 0.026 0.000 1.230 151 I CA 1.538 62.807 61.300 -0.052 0.000 1.480 151 I CB -0.618 37.261 38.000 -0.203 0.000 1.095 151 I HN 0.375 nan 8.210 nan 0.000 0.455 152 S N 1.325 117.014 115.700 -0.018 0.000 2.453 152 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 152 S C 1.794 176.407 174.600 0.022 0.000 1.005 152 S CA 0.413 58.634 58.200 0.036 0.000 0.949 152 S CB -0.502 62.724 63.200 0.044 0.000 0.774 152 S HN 0.539 nan 8.310 nan 0.000 0.510 153 K N 0.907 121.285 120.400 -0.037 0.000 2.515 153 K HA 0.053 4.373 4.320 -0.000 0.000 0.196 153 K C 1.903 178.452 176.600 -0.085 0.000 1.038 153 K CA 0.695 56.941 56.287 -0.068 0.000 0.967 153 K CB -0.446 31.983 32.500 -0.118 0.000 0.780 153 K HN 0.579 nan 8.250 nan 0.000 0.483 154 G N 1.177 109.947 108.800 -0.050 0.000 2.712 154 G HA2 0.019 3.978 3.960 -0.000 0.000 0.212 154 G HA3 0.019 3.978 3.960 -0.000 0.000 0.212 154 G C 0.448 175.396 174.900 0.080 0.000 1.142 154 G CA 0.083 45.186 45.100 0.005 0.000 0.789 154 G HN 0.281 nan 8.290 nan 0.000 0.535 155 A N 0.317 123.186 122.820 0.081 0.000 2.462 155 A HA 0.336 4.656 4.320 -0.000 0.000 0.243 155 A C 1.384 179.021 177.584 0.089 0.000 1.076 155 A CA -0.030 52.072 52.037 0.108 0.000 0.773 155 A CB 0.512 19.603 19.000 0.151 0.000 1.010 155 A HN 0.247 nan 8.150 nan 0.000 0.493 156 E N 1.236 121.498 120.200 0.103 0.000 2.153 156 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 156 E C 0.047 176.699 176.600 0.086 0.000 0.988 156 E CA 0.668 57.118 56.400 0.083 0.000 0.811 156 E CB 0.066 29.820 29.700 0.090 0.000 0.746 156 E HN 0.669 nan 8.360 nan 0.000 0.466 157 N N 0.770 119.547 118.700 0.129 0.000 2.437 157 N HA 0.072 4.811 4.740 -0.000 0.000 0.243 157 N C -2.131 173.423 175.510 0.073 0.000 1.041 157 N CA -1.840 51.274 53.050 0.106 0.000 0.940 157 N CB 1.437 40.016 38.487 0.153 0.000 1.133 157 N HN -0.128 nan 8.380 nan 0.000 0.506 158 P HA -0.105 nan 4.420 nan 0.000 0.218 158 P C 1.435 178.741 177.300 0.010 0.000 1.148 158 P CA 0.407 63.517 63.100 0.015 0.000 0.822 158 P CB 0.442 32.142 31.700 -0.000 0.000 0.784 159 L N -0.974 120.252 121.223 0.005 0.000 2.191 159 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 159 L C 2.108 178.973 176.870 -0.008 0.000 1.103 159 L CA 1.491 56.325 54.840 -0.010 0.000 0.769 159 L CB -1.318 40.725 42.059 -0.026 0.000 0.908 159 L HN -0.032 nan 8.230 nan 0.000 0.438 160 I N -0.740 119.837 120.570 0.012 0.000 2.226 160 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 160 I C 2.609 178.741 176.117 0.024 0.000 1.100 160 I CA 1.688 63.002 61.300 0.023 0.000 1.374 160 I CB -1.625 36.432 38.000 0.096 0.000 1.057 160 I HN 0.400 nan 8.210 nan 0.000 0.413 161 S N -0.331 115.384 115.700 0.025 0.000 2.423 161 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 161 S C 1.961 176.564 174.600 0.004 0.000 1.014 161 S CA 1.546 59.754 58.200 0.014 0.000 0.965 161 S CB -0.877 62.323 63.200 0.001 0.000 0.785 161 S HN 0.409 nan 8.310 nan 0.000 0.495 162 T N 2.958 117.511 114.554 -0.001 0.000 2.777 162 T HA 0.158 4.508 4.350 -0.000 0.000 0.266 162 T C 1.691 176.388 174.700 -0.005 0.000 1.040 162 T CA 1.342 63.439 62.100 -0.006 0.000 1.141 162 T CB -0.450 68.412 68.868 -0.010 0.000 0.868 162 T HN 0.327 nan 8.240 nan 0.000 0.444 163 L N 0.338 121.556 121.223 -0.009 0.000 2.093 163 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 163 L C 2.761 179.629 176.870 -0.003 0.000 1.085 163 L CA 0.863 55.694 54.840 -0.014 0.000 0.755 163 L CB -0.555 41.487 42.059 -0.028 0.000 0.904 163 L HN 0.270 nan 8.230 nan 0.000 0.435 164 M N -0.359 119.245 119.600 0.007 0.000 2.086 164 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 164 M C 2.256 178.570 176.300 0.023 0.000 1.067 164 M CA 1.651 56.963 55.300 0.020 0.000 1.116 164 M CB -0.959 31.661 32.600 0.033 0.000 1.348 164 M HN 0.170 nan 8.290 nan 0.000 0.407 165 E N 0.689 120.899 120.200 0.017 0.000 2.077 165 E HA -0.102 4.247 4.350 -0.000 0.000 0.193 165 E C 1.881 178.491 176.600 0.017 0.000 0.989 165 E CA 1.946 58.357 56.400 0.018 0.000 0.800 165 E CB -0.284 29.422 29.700 0.010 0.000 0.746 165 E HN 0.387 nan 8.360 nan 0.000 0.452 166 A N 0.105 122.931 122.820 0.009 0.000 2.019 166 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 166 A C 2.180 179.770 177.584 0.010 0.000 1.164 166 A CA 1.355 53.396 52.037 0.007 0.000 0.644 166 A CB -0.470 18.530 19.000 -0.001 0.000 0.805 166 A HN 0.357 nan 8.150 nan 0.000 0.449 167 L N -1.752 119.478 121.223 0.012 0.000 2.529 167 L HA 0.082 4.421 4.340 -0.000 0.000 0.223 167 L C 2.382 179.273 176.870 0.034 0.000 1.113 167 L CA 0.302 55.151 54.840 0.015 0.000 0.861 167 L CB -0.288 41.774 42.059 0.005 0.000 1.012 167 L HN 0.440 nan 8.230 nan 0.000 0.461 168 R N 1.129 121.654 120.500 0.042 0.000 2.136 168 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 168 R C 2.178 178.517 176.300 0.065 0.000 1.131 168 R CA 1.959 58.095 56.100 0.059 0.000 0.937 168 R CB -0.351 29.982 30.300 0.055 0.000 0.863 168 R HN 0.309 nan 8.270 nan 0.000 0.435 169 L N -0.109 121.145 121.223 0.050 0.000 2.131 169 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 169 L C 2.520 179.429 176.870 0.066 0.000 1.092 169 L CA 1.217 56.087 54.840 0.050 0.000 0.759 169 L CB -0.306 41.774 42.059 0.035 0.000 0.903 169 L HN 0.255 nan 8.230 nan 0.000 0.435 170 S N -0.600 115.138 115.700 0.063 0.000 2.402 170 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 170 S C 2.031 176.711 174.600 0.134 0.000 1.021 170 S CA 0.774 59.021 58.200 0.078 0.000 0.974 170 S CB 0.004 63.230 63.200 0.043 0.000 0.800 170 S HN 0.147 nan 8.310 nan 0.000 0.484 171 V N 1.840 121.830 119.914 0.127 0.000 2.358 171 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 171 V C 2.597 178.832 176.094 0.234 0.000 1.047 171 V CA 1.679 64.094 62.300 0.192 0.000 1.035 171 V CB -1.069 30.837 31.823 0.137 0.000 0.658 171 V HN 0.525 nan 8.190 nan 0.000 0.452 172 A N -0.130 122.784 122.820 0.156 0.000 1.877 172 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 172 A C 2.003 179.667 177.584 0.132 0.000 1.186 172 A CA 1.968 54.082 52.037 0.127 0.000 0.620 172 A CB -0.646 18.400 19.000 0.077 0.000 0.822 172 A HN 0.529 nan 8.150 nan 0.000 0.443 173 D N -1.220 119.262 120.400 0.137 0.000 2.123 173 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 173 D C 1.725 178.154 176.300 0.216 0.000 0.992 173 D CA 1.880 55.962 54.000 0.137 0.000 0.833 173 D CB -0.564 40.308 40.800 0.119 0.000 0.954 173 D HN 0.778 nan 8.370 nan 0.000 0.455 174 H N 0.420 119.600 119.070 0.184 0.000 2.293 174 H HA -0.118 4.437 4.556 -0.000 0.000 0.300 174 H C 2.040 177.534 175.328 0.276 0.000 1.082 174 H CA 3.224 59.454 56.048 0.304 0.000 1.308 174 H CB -0.459 29.477 29.762 0.290 0.000 1.375 174 H HN 0.147 nan 8.280 nan 0.000 0.495 175 T N -1.876 112.676 114.554 -0.002 0.000 2.821 175 T HA -0.096 4.253 4.350 -0.000 0.000 0.267 175 T C 2.212 176.971 174.700 0.098 0.000 1.046 175 T CA 1.329 63.435 62.100 0.010 0.000 1.139 175 T CB -0.999 67.898 68.868 0.048 0.000 0.871 175 T HN 0.166 nan 8.240 nan 0.000 0.454 176 V N 2.409 122.364 119.914 0.068 0.000 2.295 176 V HA -0.078 4.042 4.120 -0.000 0.000 0.246 176 V C 3.310 179.398 176.094 -0.011 0.000 1.049 176 V CA 1.671 63.979 62.300 0.013 0.000 1.024 176 V CB -1.518 30.307 31.823 0.003 0.000 0.648 176 V HN 0.695 nan 8.190 nan 0.000 0.447 177 A N 0.069 122.905 122.820 0.027 0.000 1.917 177 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 177 A C 2.340 179.882 177.584 -0.070 0.000 1.182 177 A CA 2.089 54.140 52.037 0.024 0.000 0.633 177 A CB -0.505 18.594 19.000 0.165 0.000 0.819 177 A HN 0.553 nan 8.150 nan 0.000 0.448 178 R N -0.856 119.553 120.500 -0.152 0.000 2.236 178 R HA 0.143 4.483 4.340 -0.000 0.000 0.208 178 R C 2.294 178.505 176.300 -0.148 0.000 1.036 178 R CA 0.737 56.695 56.100 -0.236 0.000 1.001 178 R CB -0.267 29.815 30.300 -0.363 0.000 0.896 178 R HN 0.516 nan 8.270 nan 0.000 0.464 179 A N 1.364 124.164 122.820 -0.033 0.000 1.897 179 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 179 A C 1.777 179.309 177.584 -0.086 0.000 1.181 179 A CA 0.690 52.728 52.037 0.003 0.000 0.620 179 A CB -0.131 18.840 19.000 -0.047 0.000 0.821 179 A HN 0.062 nan 8.150 nan 0.000 0.443 180 R N 0.158 120.587 120.500 -0.119 0.000 2.165 180 R HA -0.251 4.089 4.340 -0.000 0.000 0.254 180 R C 2.057 178.311 176.300 -0.077 0.000 1.153 180 R CA 1.730 57.764 56.100 -0.110 0.000 0.971 180 R CB -1.475 28.775 30.300 -0.084 0.000 0.878 180 R HN 0.555 nan 8.270 nan 0.000 0.449 181 A N 0.927 123.702 122.820 -0.075 0.000 2.206 181 A HA 0.104 4.424 4.320 -0.000 0.000 0.211 181 A C 1.070 178.624 177.584 -0.049 0.000 1.158 181 A CA -0.105 51.893 52.037 -0.065 0.000 0.761 181 A CB -0.155 18.795 19.000 -0.084 0.000 0.801 181 A HN 0.148 nan 8.150 nan 0.000 0.473 182 L N 1.498 122.707 121.223 -0.023 0.000 2.562 182 L HA 0.051 4.391 4.340 -0.000 0.000 0.271 182 L C -0.740 176.153 176.870 0.038 0.000 1.167 182 L CA -1.069 53.784 54.840 0.021 0.000 0.917 182 L CB 0.545 42.690 42.059 0.143 0.000 1.187 182 L HN 0.261 nan 8.230 nan 0.000 0.482 183 P HA -0.107 nan 4.420 nan 0.000 0.225 183 P C 0.069 177.385 177.300 0.026 0.000 1.148 183 P CA 0.952 64.057 63.100 0.008 0.000 0.779 183 P CB 0.350 32.042 31.700 -0.013 0.000 0.780 184 D N -1.025 119.400 120.400 0.042 0.000 2.527 184 D HA 0.017 4.656 4.640 -0.000 0.000 0.242 184 D C 0.298 176.634 176.300 0.060 0.000 1.285 184 D CA -0.629 53.394 54.000 0.038 0.000 0.886 184 D CB -0.393 40.401 40.800 -0.010 0.000 1.402 184 D HN -0.010 nan 8.370 nan 0.000 0.528 185 W N 3.750 125.015 121.300 -0.058 0.000 2.436 185 W HA -0.121 4.538 4.660 -0.000 0.000 0.284 185 W C 0.961 177.422 176.519 -0.096 0.000 1.225 185 W CA 0.557 57.858 57.345 -0.073 0.000 1.271 185 W CB 0.323 29.740 29.460 -0.071 0.000 1.114 185 W HN 0.233 nan 8.180 nan 0.000 0.559 186 R N 0.808 121.217 120.500 -0.152 0.000 2.081 186 R HA -0.125 4.214 4.340 -0.000 0.000 0.235 186 R C 2.349 178.473 176.300 -0.295 0.000 1.131 186 R CA 1.735 57.692 56.100 -0.238 0.000 0.960 186 R CB -1.620 28.638 30.300 -0.069 0.000 0.856 186 R HN 0.259 nan 8.270 nan 0.000 0.436 187 A N 0.177 122.871 122.820 -0.210 0.000 1.897 187 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 187 A C 2.269 179.705 177.584 -0.247 0.000 1.181 187 A CA 1.772 53.702 52.037 -0.178 0.000 0.620 187 A CB -0.730 18.206 19.000 -0.107 0.000 0.821 187 A HN 0.290 nan 8.150 nan 0.000 0.443 188 T N 0.865 115.226 114.554 -0.322 0.000 2.674 188 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 188 T C 2.332 176.709 174.700 -0.540 0.000 1.039 188 T CA 2.224 64.113 62.100 -0.351 0.000 1.150 188 T CB -0.494 68.199 68.868 -0.291 0.000 0.864 188 T HN 0.772 nan 8.240 nan 0.000 0.427 189 S N 1.851 116.924 115.700 -1.045 0.000 2.440 189 S HA -0.003 4.467 4.470 -0.000 0.000 0.238 189 S C 2.307 176.624 174.600 -0.471 0.000 1.010 189 S CA 0.914 58.452 58.200 -1.103 0.000 0.972 189 S CB -0.530 61.651 63.200 -1.698 0.000 0.774 189 S HN 0.513 nan 8.310 nan 0.000 0.501 190 A N 2.374 124.981 122.820 -0.356 0.000 1.872 190 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 190 A C 2.315 179.831 177.584 -0.114 0.000 1.187 190 A CA 1.242 53.173 52.037 -0.176 0.000 0.614 190 A CB -0.670 18.240 19.000 -0.150 0.000 0.826 190 A HN 0.512 nan 8.150 nan 0.000 0.442 191 R N -0.303 120.122 120.500 -0.125 0.000 2.115 191 R HA -0.006 4.334 4.340 -0.000 0.000 0.230 191 R C 1.828 178.100 176.300 -0.047 0.000 1.111 191 R CA 1.074 57.133 56.100 -0.068 0.000 0.976 191 R CB -0.326 29.941 30.300 -0.057 0.000 0.870 191 R HN 0.546 nan 8.270 nan 0.000 0.445 192 L N 0.317 121.499 121.223 -0.068 0.000 2.056 192 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 192 L C 2.594 179.354 176.870 -0.184 0.000 1.078 192 L CA 0.953 55.753 54.840 -0.067 0.000 0.749 192 L CB -0.479 41.602 42.059 0.037 0.000 0.901 192 L HN 0.210 nan 8.230 nan 0.000 0.433 193 Q N 0.509 120.317 119.800 0.013 0.000 2.084 193 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 193 Q C 2.196 178.188 176.000 -0.013 0.000 0.978 193 Q CA 1.451 57.291 55.803 0.061 0.000 0.844 193 Q CB -0.166 28.632 28.738 0.100 0.000 0.898 193 Q HN 0.474 nan 8.270 nan 0.000 0.426 194 K N 0.637 121.022 120.400 -0.025 0.000 2.057 194 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 194 K C 2.019 178.604 176.600 -0.025 0.000 1.049 194 K CA 1.243 57.517 56.287 -0.022 0.000 0.931 194 K CB -0.018 32.470 32.500 -0.020 0.000 0.714 194 K HN 0.313 nan 8.250 nan 0.000 0.440 195 E N -0.277 119.899 120.200 -0.039 0.000 2.106 195 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 195 E C 1.930 178.480 176.600 -0.084 0.000 0.984 195 E CA 1.106 57.487 56.400 -0.031 0.000 0.806 195 E CB -0.149 29.602 29.700 0.084 0.000 0.750 195 E HN 0.500 nan 8.360 nan 0.000 0.458 196 H N -0.047 118.939 119.070 -0.139 0.000 2.353 196 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 196 H C 2.291 177.541 175.328 -0.129 0.000 1.090 196 H CA 0.819 56.719 56.048 -0.247 0.000 1.327 196 H CB 0.176 29.613 29.762 -0.541 0.000 1.383 196 H HN -0.104 nan 8.280 nan 0.000 0.508 197 R N 0.602 121.107 120.500 0.009 0.000 2.081 197 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 197 R C 2.474 178.771 176.300 -0.005 0.000 1.131 197 R CA 1.197 57.294 56.100 -0.006 0.000 0.960 197 R CB -0.367 29.922 30.300 -0.019 0.000 0.856 197 R HN 0.315 nan 8.270 nan 0.000 0.436 198 A N 0.284 123.099 122.820 -0.008 0.000 1.902 198 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 198 A C 2.165 179.732 177.584 -0.028 0.000 1.181 198 A CA 1.363 53.388 52.037 -0.020 0.000 0.623 198 A CB -0.551 18.442 19.000 -0.011 0.000 0.818 198 A HN 0.273 nan 8.150 nan 0.000 0.443 199 I N -0.911 119.660 120.570 0.001 0.000 2.142 199 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 199 I C 2.434 178.512 176.117 -0.065 0.000 1.078 199 I CA 1.393 62.690 61.300 -0.004 0.000 1.343 199 I CB -0.280 37.757 38.000 0.061 0.000 1.046 199 I HN 0.397 nan 8.210 nan 0.000 0.405 200 L N 1.055 122.278 121.223 0.000 0.000 2.131 200 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 200 L C 2.473 179.185 176.870 -0.263 0.000 1.092 200 L CA 2.004 56.784 54.840 -0.101 0.000 0.759 200 L CB -0.653 41.467 42.059 0.101 0.000 0.903 200 L HN 0.188 nan 8.230 nan 0.000 0.435 201 A N -0.562 122.163 122.820 -0.160 0.000 1.873 201 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 201 A C 2.462 179.918 177.584 -0.214 0.000 1.186 201 A CA 1.604 53.540 52.037 -0.169 0.000 0.616 201 A CB -1.138 17.806 19.000 -0.095 0.000 0.823 201 A HN 0.544 nan 8.150 nan 0.000 0.442 202 A N -0.090 122.621 122.820 -0.182 0.000 1.858 202 A HA -0.081 4.238 4.320 -0.000 0.000 0.216 202 A C 2.189 179.617 177.584 -0.260 0.000 1.190 202 A CA 1.575 53.508 52.037 -0.173 0.000 0.617 202 A CB -0.719 18.209 19.000 -0.120 0.000 0.827 202 A HN 0.467 nan 8.150 nan 0.000 0.443 203 L N -1.197 119.796 121.223 -0.383 0.000 2.042 203 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 203 L C 2.836 179.219 176.870 -0.811 0.000 1.076 203 L CA 1.787 56.282 54.840 -0.575 0.000 0.749 203 L CB -0.482 41.085 42.059 -0.820 0.000 0.893 203 L HN 0.453 nan 8.230 nan 0.000 0.432 204 R N 0.293 120.196 120.500 -0.994 0.000 2.096 204 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 204 R C 2.003 178.108 176.300 -0.325 0.000 1.127 204 R CA 1.391 56.962 56.100 -0.882 0.000 0.968 204 R CB -0.126 29.808 30.300 -0.611 0.000 0.861 204 R HN 0.349 nan 8.270 nan 0.000 0.440 205 A N -0.632 122.037 122.820 -0.252 0.000 2.251 205 A HA 0.212 4.532 4.320 -0.000 0.000 0.209 205 A C 1.285 178.811 177.584 -0.096 0.000 1.187 205 A CA 0.735 52.694 52.037 -0.131 0.000 0.823 205 A CB -0.009 18.924 19.000 -0.112 0.000 0.846 205 A HN 0.553 nan 8.150 nan 0.000 0.486 206 G N -0.416 108.316 108.800 -0.113 0.000 2.159 206 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.256 206 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.256 206 G C -0.047 174.807 174.900 -0.077 0.000 0.977 206 G CA 0.325 45.386 45.100 -0.064 0.000 0.652 206 G HN 0.634 nan 8.290 nan 0.000 0.531 207 E N 1.252 121.392 120.200 -0.100 0.000 1.972 207 E HA 0.378 4.728 4.350 -0.000 0.000 0.292 207 E C 1.504 178.045 176.600 -0.097 0.000 1.193 207 E CA 0.165 56.511 56.400 -0.090 0.000 1.228 207 E CB 0.162 29.811 29.700 -0.085 0.000 1.167 207 E HN 0.349 nan 8.360 nan 0.000 0.479 208 S N 0.586 116.227 115.700 -0.099 0.000 2.365 208 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 208 S C 2.037 176.567 174.600 -0.115 0.000 1.039 208 S CA 1.520 59.652 58.200 -0.113 0.000 1.033 208 S CB -0.113 63.001 63.200 -0.144 0.000 0.887 208 S HN 0.477 nan 8.310 nan 0.000 0.447 209 T N 1.572 116.060 114.554 -0.111 0.000 2.821 209 T HA -0.038 4.311 4.350 -0.000 0.000 0.267 209 T C 1.800 176.463 174.700 -0.062 0.000 1.046 209 T CA 1.069 63.113 62.100 -0.094 0.000 1.139 209 T CB -0.289 68.528 68.868 -0.085 0.000 0.871 209 T HN 0.175 nan 8.240 nan 0.000 0.454 210 V N 1.549 121.428 119.914 -0.058 0.000 2.358 210 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 210 V C 2.880 178.953 176.094 -0.034 0.000 1.047 210 V CA 1.696 63.971 62.300 -0.041 0.000 1.035 210 V CB -1.182 30.612 31.823 -0.047 0.000 0.658 210 V HN 0.538 nan 8.190 nan 0.000 0.452 211 A N 0.196 122.984 122.820 -0.053 0.000 1.883 211 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 211 A C 2.439 180.019 177.584 -0.007 0.000 1.186 211 A CA 2.275 54.286 52.037 -0.044 0.000 0.624 211 A CB -0.884 18.069 19.000 -0.078 0.000 0.822 211 A HN 0.574 nan 8.150 nan 0.000 0.444 212 A N -1.242 121.566 122.820 -0.019 0.000 1.902 212 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 212 A C 2.300 179.902 177.584 0.029 0.000 1.181 212 A CA 2.315 54.355 52.037 0.004 0.000 0.623 212 A CB -1.227 17.754 19.000 -0.032 0.000 0.818 212 A HN 0.438 nan 8.150 nan 0.000 0.443 213 T N 0.324 114.888 114.554 0.017 0.000 2.821 213 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 213 T C 1.776 176.512 174.700 0.061 0.000 1.046 213 T CA 1.314 63.434 62.100 0.034 0.000 1.139 213 T CB -0.312 68.566 68.868 0.018 0.000 0.871 213 T HN 0.367 nan 8.240 nan 0.000 0.454 214 L N 0.213 121.469 121.223 0.056 0.000 2.093 214 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 214 L C 2.390 179.348 176.870 0.146 0.000 1.085 214 L CA 1.060 55.950 54.840 0.083 0.000 0.755 214 L CB -0.492 41.597 42.059 0.051 0.000 0.904 214 L HN 0.269 nan 8.230 nan 0.000 0.435 215 I N -0.101 120.554 120.570 0.141 0.000 2.252 215 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 215 I C 2.699 178.950 176.117 0.223 0.000 1.102 215 I CA 1.226 62.656 61.300 0.216 0.000 1.385 215 I CB -0.247 37.860 38.000 0.178 0.000 1.064 215 I HN 0.252 nan 8.210 nan 0.000 0.414 216 K N 1.338 121.827 120.400 0.148 0.000 2.032 216 K HA -0.224 4.095 4.320 -0.000 0.000 0.209 216 K C 1.921 178.624 176.600 0.171 0.000 1.048 216 K CA 1.779 58.143 56.287 0.128 0.000 0.927 216 K CB -0.019 32.535 32.500 0.090 0.000 0.712 216 K HN 0.342 nan 8.250 nan 0.000 0.441 217 E N -0.983 119.317 120.200 0.165 0.000 2.150 217 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 217 E C 2.009 178.734 176.600 0.209 0.000 0.985 217 E CA 1.222 57.721 56.400 0.165 0.000 0.814 217 E CB -0.198 29.578 29.700 0.127 0.000 0.752 217 E HN 0.459 nan 8.360 nan 0.000 0.466 218 H N 1.115 120.272 119.070 0.146 0.000 2.270 218 H HA -0.065 4.490 4.556 -0.000 0.000 0.299 218 H C 1.958 177.419 175.328 0.220 0.000 1.077 218 H CA 1.803 57.949 56.048 0.164 0.000 1.294 218 H CB -0.142 29.738 29.762 0.196 0.000 1.371 218 H HN 0.037 nan 8.280 nan 0.000 0.491 219 I N 0.245 120.947 120.570 0.220 0.000 2.252 219 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 219 I C 2.600 178.946 176.117 0.381 0.000 1.102 219 I CA 1.717 63.146 61.300 0.216 0.000 1.385 219 I CB -0.376 37.743 38.000 0.198 0.000 1.064 219 I HN 0.501 nan 8.210 nan 0.000 0.414 220 E N 1.262 121.694 120.200 0.386 0.000 2.051 220 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 220 E C 2.277 179.018 176.600 0.234 0.000 0.991 220 E CA 1.412 58.056 56.400 0.406 0.000 0.799 220 E CB -0.272 29.617 29.700 0.315 0.000 0.748 220 E HN 0.468 nan 8.360 nan 0.000 0.449 221 G N 0.198 109.101 108.800 0.171 0.000 2.491 221 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.218 221 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.218 221 G C 1.420 176.374 174.900 0.090 0.000 1.180 221 G CA 1.170 46.332 45.100 0.103 0.000 0.774 221 G HN 0.450 nan 8.290 nan 0.000 0.562 222 Y N -0.149 120.142 120.300 -0.014 0.000 2.224 222 Y HA -0.125 4.425 4.550 -0.000 0.000 0.289 222 Y C 2.508 178.423 175.900 0.024 0.000 1.146 222 Y CA 1.589 59.680 58.100 -0.014 0.000 1.182 222 Y CB -0.366 38.072 38.460 -0.037 0.000 0.983 222 Y HN 0.264 nan 8.280 nan 0.000 0.524 223 Y N 1.136 121.450 120.300 0.025 0.000 2.114 223 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 223 Y C 2.272 178.037 175.900 -0.226 0.000 1.143 223 Y CA 2.344 60.364 58.100 -0.133 0.000 1.135 223 Y CB -0.512 37.756 38.460 -0.321 0.000 0.980 223 Y HN 0.224 nan 8.280 nan 0.000 0.499 224 E N -0.262 119.826 120.200 -0.185 0.000 2.106 224 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 224 E C 2.185 178.637 176.600 -0.246 0.000 0.984 224 E CA 1.155 57.417 56.400 -0.229 0.000 0.806 224 E CB -0.161 29.495 29.700 -0.074 0.000 0.750 224 E HN 0.610 nan 8.360 nan 0.000 0.458 225 E N 0.245 120.312 120.200 -0.220 0.000 2.051 225 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 225 E C 2.034 178.455 176.600 -0.298 0.000 0.991 225 E CA 1.928 58.195 56.400 -0.221 0.000 0.799 225 E CB 0.058 29.641 29.700 -0.196 0.000 0.748 225 E HN 0.309 nan 8.360 nan 0.000 0.449 226 T N -1.558 112.726 114.554 -0.449 0.000 2.904 226 T HA 0.098 4.448 4.350 -0.000 0.000 0.267 226 T C 1.975 176.447 174.700 -0.380 0.000 1.059 226 T CA 0.817 62.649 62.100 -0.448 0.000 1.137 226 T CB -0.170 68.333 68.868 -0.609 0.000 0.879 226 T HN 0.222 nan 8.240 nan 0.000 0.467 227 A N 1.416 123.964 122.820 -0.453 0.000 2.015 227 A HA 0.433 4.753 4.320 -0.000 0.000 0.219 227 A C 2.619 180.054 177.584 -0.248 0.000 1.163 227 A CA 1.506 53.297 52.037 -0.409 0.000 0.646 227 A CB -0.999 17.682 19.000 -0.531 0.000 0.806 227 A HN 0.708 nan 8.150 nan 0.000 0.448 228 A N -0.663 122.028 122.820 -0.216 0.000 1.956 228 A HA 0.472 4.792 4.320 -0.000 0.000 0.212 228 A C 2.256 179.764 177.584 -0.127 0.000 1.188 228 A CA 1.116 53.066 52.037 -0.145 0.000 0.675 228 A CB -0.690 18.237 19.000 -0.122 0.000 0.845 228 A HN 0.958 nan 8.150 nan 0.000 0.455 229 A N 0.313 123.046 122.820 -0.146 0.000 2.248 229 A HA 0.055 4.375 4.320 -0.000 0.000 0.210 229 A C 0.608 178.128 177.584 -0.107 0.000 1.174 229 A CA 0.061 52.028 52.037 -0.116 0.000 0.750 229 A CB -0.450 18.477 19.000 -0.123 0.000 0.780 229 A HN 0.618 nan 8.150 nan 0.000 0.478 230 E N 0.401 120.528 120.200 -0.122 0.000 2.415 230 E HA 0.261 4.611 4.350 -0.000 0.000 0.263 230 E C 0.227 176.785 176.600 -0.070 0.000 0.995 230 E CA 0.048 56.388 56.400 -0.100 0.000 0.915 230 E CB 0.547 30.183 29.700 -0.106 0.000 0.951 230 E HN 0.353 nan 8.360 nan 0.000 0.449 231 A N 5.671 128.457 122.820 -0.056 0.000 2.993 231 A HA 0.255 4.575 4.320 -0.000 0.000 0.281 231 A C -0.061 177.502 177.584 -0.035 0.000 1.847 231 A CA 0.512 52.525 52.037 -0.041 0.000 1.470 231 A CB -0.726 18.253 19.000 -0.034 0.000 1.028 231 A HN 0.610 nan 8.150 nan 0.000 0.604 232 L N 0.000 121.201 121.223 -0.037 0.000 2.949 232 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 232 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 232 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 232 L HN 0.000 nan 8.230 nan 0.000 0.502