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 3gw8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYKLVLIRHG ESTWNKENRF TGWVDVDLTE QGNREARQAG QLLKEAGYTF DATA SEQUENCE DIAYTSVLKR AIRTLWHVQD QMDLMYVPVV HSWRLNERHY GALSGLNKAE DATA SEQUENCE TAAKYGDEQV LVWRRSYDTP PPALEPGDER APYADPRYAK VPREQLPLTE DATA SEQUENCE CLKDTVARVL PLWNESIAPA VKAGKQVLIA AHGNSLRALI KYLDGISDAD DATA SEQUENCE IVGLNIPNGV PLVYELDESL TPIRHYYLGD 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 0.000 176.091 176.300 -0.349 0.000 1.140 1 M CA 0.000 55.137 55.300 -0.271 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 Y N 2.244 122.594 120.300 0.083 0.000 2.549 2 Y HA 0.649 5.199 4.550 -0.001 0.000 0.339 2 Y C -0.171 175.803 175.900 0.125 0.000 1.053 2 Y CA -0.754 57.404 58.100 0.097 0.000 1.105 2 Y CB 1.635 40.158 38.460 0.105 0.000 1.258 2 Y HN 0.395 nan 8.280 nan 0.000 0.478 3 K N 1.853 122.440 120.400 0.312 0.000 2.259 3 K HA 0.651 4.971 4.320 -0.001 0.000 0.252 3 K C -1.814 174.968 176.600 0.303 0.000 0.936 3 K CA -1.020 55.434 56.287 0.279 0.000 0.810 3 K CB 2.582 35.236 32.500 0.257 0.000 1.143 3 K HN 0.502 nan 8.250 nan 0.000 0.427 4 L N 2.314 123.712 121.223 0.292 0.000 2.409 4 L HA 0.428 4.767 4.340 -0.001 0.000 0.272 4 L C -1.512 175.509 176.870 0.251 0.000 0.980 4 L CA -0.660 54.342 54.840 0.270 0.000 0.826 4 L CB 1.995 44.197 42.059 0.238 0.000 1.268 4 L HN 0.327 nan 8.230 nan 0.000 0.407 5 V N 6.006 126.072 119.914 0.252 0.000 2.435 5 V HA 0.556 4.675 4.120 -0.001 0.000 0.290 5 V C -0.110 176.018 176.094 0.056 0.000 1.030 5 V CA -0.496 61.912 62.300 0.179 0.000 0.881 5 V CB 1.582 33.586 31.823 0.302 0.000 0.983 5 V HN 0.668 nan 8.190 nan 0.000 0.445 6 L N 5.545 126.796 121.223 0.048 0.000 2.342 6 L HA 0.738 5.077 4.340 -0.001 0.000 0.271 6 L C -0.667 176.215 176.870 0.021 0.000 1.008 6 L CA -0.583 54.263 54.840 0.011 0.000 0.818 6 L CB 2.241 44.304 42.059 0.007 0.000 1.296 6 L HN 0.545 nan 8.230 nan 0.000 0.427 7 I N 1.767 122.331 120.570 -0.009 0.000 2.644 7 I HA 0.357 4.526 4.170 -0.001 0.000 0.291 7 I C -0.750 175.344 176.117 -0.039 0.000 1.180 7 I CA -0.458 60.840 61.300 -0.004 0.000 1.040 7 I CB 2.150 40.143 38.000 -0.012 0.000 1.255 7 I HN 0.684 nan 8.210 nan 0.000 0.422 8 R N 5.045 125.516 120.500 -0.049 0.000 2.490 8 R HA 0.293 4.633 4.340 -0.001 0.000 0.278 8 R C -0.551 175.646 176.300 -0.171 0.000 1.069 8 R CA -0.366 55.654 56.100 -0.133 0.000 1.080 8 R CB 0.586 30.790 30.300 -0.160 0.000 1.030 8 R HN 0.759 nan 8.270 nan 0.000 0.491 9 H N 0.849 119.849 119.070 -0.117 0.000 2.998 9 H HA 0.156 4.712 4.556 -0.001 0.000 0.353 9 H C 0.480 175.786 175.328 -0.036 0.000 1.099 9 H CA 0.087 56.072 56.048 -0.105 0.000 1.393 9 H CB 0.254 29.922 29.762 -0.157 0.000 1.343 9 H HN 0.735 nan 8.280 nan 0.000 0.609 10 G N 1.130 109.998 108.800 0.115 0.000 2.664 10 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.242 10 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.242 10 G C -0.424 174.586 174.900 0.184 0.000 1.225 10 G CA -0.466 44.686 45.100 0.087 0.000 0.849 10 G HN 0.962 nan 8.290 nan 0.000 0.581 11 E N -0.338 119.922 120.200 0.101 0.000 2.820 11 E HA 0.057 4.407 4.350 -0.001 0.000 0.251 11 E C 0.801 177.489 176.600 0.146 0.000 0.944 11 E CA 0.231 56.703 56.400 0.122 0.000 0.955 11 E CB 0.177 29.918 29.700 0.067 0.000 0.904 11 E HN 0.479 nan 8.360 nan 0.000 0.513 12 S N 2.438 118.247 115.700 0.181 0.000 2.687 12 S HA 0.136 4.606 4.470 -0.001 0.000 0.283 12 S C 1.382 176.046 174.600 0.107 0.000 1.170 12 S CA -0.079 58.178 58.200 0.097 0.000 1.008 12 S CB 1.567 64.794 63.200 0.044 0.000 1.026 12 S HN 0.669 nan 8.310 nan 0.000 0.541 13 T N -1.469 113.126 114.554 0.069 0.000 2.737 13 T HA -0.150 4.200 4.350 -0.001 0.000 0.269 13 T C 1.071 175.959 174.700 0.313 0.000 1.040 13 T CA 1.191 63.375 62.100 0.141 0.000 1.142 13 T CB -0.633 68.293 68.868 0.096 0.000 0.861 13 T HN 0.712 nan 8.240 nan 0.000 0.456 14 W N 2.356 123.662 121.300 0.010 0.000 2.658 14 W HA 0.358 5.018 4.660 -0.001 0.000 0.263 14 W C 2.058 178.578 176.519 0.002 0.000 1.274 14 W CA -0.925 56.421 57.345 0.001 0.000 1.343 14 W CB -1.102 28.360 29.460 0.003 0.000 1.106 14 W HN 0.448 nan 8.180 nan 0.000 0.615 15 N N 0.516 119.362 118.700 0.243 0.000 2.043 15 N HA -0.219 4.520 4.740 -0.001 0.000 0.193 15 N C 1.801 177.366 175.510 0.091 0.000 1.037 15 N CA 1.671 54.811 53.050 0.150 0.000 0.851 15 N CB -0.350 38.232 38.487 0.159 0.000 1.027 15 N HN 0.047 nan 8.380 nan 0.000 0.422 16 K N 1.389 121.849 120.400 0.100 0.000 2.063 16 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 16 K C 1.255 177.879 176.600 0.039 0.000 1.048 16 K CA 1.305 57.630 56.287 0.064 0.000 0.928 16 K CB 0.112 32.654 32.500 0.070 0.000 0.713 16 K HN 0.221 nan 8.250 nan 0.000 0.442 17 E N 0.227 120.459 120.200 0.053 0.000 2.511 17 E HA -0.087 4.262 4.350 -0.001 0.000 0.196 17 E C -0.190 176.351 176.600 -0.100 0.000 1.066 17 E CA -0.026 56.362 56.400 -0.020 0.000 0.871 17 E CB -0.012 29.669 29.700 -0.031 0.000 0.863 17 E HN 0.320 nan 8.360 nan 0.000 0.520 18 N N 1.384 120.035 118.700 -0.082 0.000 2.758 18 N HA -0.193 4.546 4.740 -0.001 0.000 0.248 18 N C -1.369 173.969 175.510 -0.286 0.000 1.076 18 N CA 0.619 53.579 53.050 -0.150 0.000 0.696 18 N CB -0.865 37.541 38.487 -0.134 0.000 0.979 18 N HN 0.115 nan 8.380 nan 0.000 0.550 19 R N 0.020 120.347 120.500 -0.288 0.000 2.637 19 R HA 0.429 4.768 4.340 -0.001 0.000 0.291 19 R C -0.168 175.952 176.300 -0.300 0.000 0.963 19 R CA -0.803 55.033 56.100 -0.440 0.000 0.901 19 R CB 0.680 30.528 30.300 -0.752 0.000 1.160 19 R HN 0.024 nan 8.270 nan 0.000 0.457 20 F N 0.668 120.476 119.950 -0.238 0.000 2.572 20 F HA 0.002 4.529 4.527 -0.001 0.000 0.370 20 F C 1.538 177.352 175.800 0.024 0.000 1.103 20 F CA 0.588 58.400 58.000 -0.314 0.000 1.286 20 F CB 0.544 39.074 39.000 -0.784 0.000 1.105 20 F HN 0.555 nan 8.300 nan 0.000 0.583 21 T N 0.517 115.320 114.554 0.414 0.000 3.151 21 T HA 0.355 4.704 4.350 -0.001 0.000 0.239 21 T C 1.538 176.468 174.700 0.383 0.000 0.979 21 T CA 0.411 62.819 62.100 0.514 0.000 1.194 21 T CB -0.514 68.592 68.868 0.397 0.000 0.982 21 T HN 0.954 nan 8.240 nan 0.000 0.428 22 G N 1.222 110.279 108.800 0.427 0.000 2.622 22 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.307 22 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.307 22 G C 0.404 175.447 174.900 0.239 0.000 1.226 22 G CA 0.711 45.988 45.100 0.295 0.000 0.997 22 G HN 0.457 nan 8.290 nan 0.000 0.551 23 W N 1.154 122.322 121.300 -0.220 0.000 3.256 23 W HA 0.481 5.140 4.660 -0.001 0.000 0.269 23 W C 1.232 177.689 176.519 -0.104 0.000 1.310 23 W CA 0.013 57.263 57.345 -0.159 0.000 1.673 23 W CB -0.729 28.634 29.460 -0.161 0.000 1.115 23 W HN 0.341 nan 8.180 nan 0.000 0.686 24 V N 1.793 121.757 119.914 0.084 0.000 2.585 24 V HA -0.110 4.009 4.120 -0.001 0.000 0.296 24 V C 0.503 176.488 176.094 -0.182 0.000 1.035 24 V CA 0.077 62.348 62.300 -0.049 0.000 1.084 24 V CB 0.730 32.491 31.823 -0.102 0.000 0.953 24 V HN -0.169 nan 8.190 nan 0.000 0.483 25 D N 3.827 124.113 120.400 -0.190 0.000 2.896 25 D HA 0.220 4.859 4.640 -0.001 0.000 0.240 25 D C 0.125 176.253 176.300 -0.286 0.000 1.193 25 D CA -0.179 53.702 54.000 -0.198 0.000 0.983 25 D CB 0.086 40.806 40.800 -0.135 0.000 1.074 25 D HN 0.486 nan 8.370 nan 0.000 0.496 26 V N -1.025 118.644 119.914 -0.409 0.000 2.953 26 V HA 0.462 4.581 4.120 -0.001 0.000 0.304 26 V C 0.544 176.461 176.094 -0.295 0.000 1.073 26 V CA -0.713 61.306 62.300 -0.469 0.000 1.064 26 V CB 1.692 33.049 31.823 -0.777 0.000 1.047 26 V HN 0.020 nan 8.190 nan 0.000 0.478 27 D N 0.816 121.078 120.400 -0.229 0.000 2.487 27 D HA 0.502 5.141 4.640 -0.001 0.000 0.262 27 D C -0.239 176.002 176.300 -0.098 0.000 1.130 27 D CA -0.611 53.297 54.000 -0.152 0.000 1.038 27 D CB 1.583 42.315 40.800 -0.113 0.000 1.142 27 D HN 0.671 nan 8.370 nan 0.000 0.575 28 L N 0.566 121.759 121.223 -0.051 0.000 2.436 28 L HA 0.237 4.576 4.340 -0.001 0.000 0.265 28 L C 1.130 178.014 176.870 0.022 0.000 1.168 28 L CA -0.440 54.404 54.840 0.007 0.000 0.815 28 L CB 1.030 43.116 42.059 0.045 0.000 1.109 28 L HN 0.474 nan 8.230 nan 0.000 0.462 29 T N -2.584 111.994 114.554 0.039 0.000 2.788 29 T HA 0.077 4.427 4.350 -0.001 0.000 0.280 29 T C 0.948 175.670 174.700 0.036 0.000 0.984 29 T CA -0.549 61.574 62.100 0.039 0.000 0.972 29 T CB 1.209 70.104 68.868 0.045 0.000 1.039 29 T HN 0.755 nan 8.240 nan 0.000 0.530 30 E N 0.063 120.281 120.200 0.030 0.000 2.065 30 E HA -0.352 3.998 4.350 -0.001 0.000 0.201 30 E C 2.140 178.743 176.600 0.005 0.000 1.016 30 E CA 1.816 58.228 56.400 0.020 0.000 0.818 30 E CB -0.204 29.506 29.700 0.018 0.000 0.749 30 E HN 0.805 nan 8.360 nan 0.000 0.453 31 Q N -0.397 119.408 119.800 0.009 0.000 2.124 31 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 31 Q C 2.136 178.136 176.000 0.000 0.000 0.977 31 Q CA 1.696 57.500 55.803 0.002 0.000 0.850 31 Q CB -0.368 28.376 28.738 0.010 0.000 0.901 31 Q HN 0.401 nan 8.270 nan 0.000 0.429 32 G N 0.902 109.715 108.800 0.021 0.000 2.418 32 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 32 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 32 G C 1.309 176.220 174.900 0.017 0.000 1.158 32 G CA 0.775 45.897 45.100 0.037 0.000 0.771 32 G HN 0.343 nan 8.290 nan 0.000 0.545 33 N N 0.425 119.125 118.700 0.001 0.000 2.104 33 N HA -0.105 4.634 4.740 -0.001 0.000 0.190 33 N C 2.210 177.555 175.510 -0.274 0.000 1.024 33 N CA 1.054 54.033 53.050 -0.118 0.000 0.853 33 N CB -0.269 38.194 38.487 -0.041 0.000 1.008 33 N HN 0.371 nan 8.380 nan 0.000 0.424 34 R N 1.385 121.804 120.500 -0.136 0.000 2.075 34 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 34 R C 1.841 178.089 176.300 -0.087 0.000 1.126 34 R CA 1.226 57.258 56.100 -0.112 0.000 0.963 34 R CB 0.046 30.312 30.300 -0.057 0.000 0.858 34 R HN 0.260 nan 8.270 nan 0.000 0.435 35 E N -0.064 120.103 120.200 -0.055 0.000 2.085 35 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 35 E C 1.949 178.532 176.600 -0.028 0.000 0.994 35 E CA 1.394 57.773 56.400 -0.034 0.000 0.801 35 E CB -0.156 29.533 29.700 -0.019 0.000 0.743 35 E HN 0.484 nan 8.360 nan 0.000 0.453 36 A N 1.412 124.214 122.820 -0.030 0.000 1.877 36 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 36 A C 2.067 179.660 177.584 0.014 0.000 1.186 36 A CA 1.404 53.455 52.037 0.024 0.000 0.620 36 A CB -0.418 18.660 19.000 0.129 0.000 0.822 36 A HN 0.080 nan 8.150 nan 0.000 0.443 37 R N -0.660 119.779 120.500 -0.101 0.000 2.091 37 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 37 R C 2.488 178.784 176.300 -0.006 0.000 1.136 37 R CA 1.786 57.853 56.100 -0.054 0.000 0.959 37 R CB -0.374 29.846 30.300 -0.133 0.000 0.856 37 R HN 0.701 nan 8.270 nan 0.000 0.437 38 Q N -0.063 119.725 119.800 -0.020 0.000 2.084 38 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 38 Q C 2.216 178.225 176.000 0.016 0.000 0.978 38 Q CA 1.563 57.365 55.803 -0.002 0.000 0.844 38 Q CB -0.141 28.590 28.738 -0.012 0.000 0.898 38 Q HN 0.365 nan 8.270 nan 0.000 0.426 39 A N 0.885 123.716 122.820 0.019 0.000 1.902 39 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 39 A C 2.294 179.911 177.584 0.055 0.000 1.181 39 A CA 1.683 53.739 52.037 0.032 0.000 0.623 39 A CB -1.263 17.755 19.000 0.030 0.000 0.818 39 A HN 0.489 nan 8.150 nan 0.000 0.443 40 G N -1.151 107.692 108.800 0.072 0.000 2.418 40 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 40 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 40 G C 1.633 176.584 174.900 0.084 0.000 1.158 40 G CA 1.347 46.506 45.100 0.098 0.000 0.771 40 G HN 0.524 nan 8.290 nan 0.000 0.545 41 Q N -0.395 119.442 119.800 0.062 0.000 2.119 41 Q HA 0.054 4.393 4.340 -0.001 0.000 0.201 41 Q C 2.397 178.430 176.000 0.055 0.000 0.972 41 Q CA 0.738 56.574 55.803 0.054 0.000 0.847 41 Q CB -0.506 28.255 28.738 0.039 0.000 0.903 41 Q HN 0.343 nan 8.270 nan 0.000 0.433 42 L N -0.330 120.922 121.223 0.048 0.000 2.012 42 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 42 L C 2.061 178.965 176.870 0.057 0.000 1.073 42 L CA 1.635 56.503 54.840 0.047 0.000 0.748 42 L CB -0.690 41.389 42.059 0.034 0.000 0.891 42 L HN 0.312 nan 8.230 nan 0.000 0.431 43 L N -0.737 120.516 121.223 0.050 0.000 2.017 43 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 43 L C 2.928 179.874 176.870 0.128 0.000 1.073 43 L CA 1.879 56.751 54.840 0.053 0.000 0.745 43 L CB -0.955 41.152 42.059 0.081 0.000 0.894 43 L HN 0.275 nan 8.230 nan 0.000 0.432 44 K N 0.379 120.840 120.400 0.103 0.000 2.044 44 K HA -0.245 4.075 4.320 -0.001 0.000 0.210 44 K C 1.849 178.500 176.600 0.085 0.000 1.049 44 K CA 2.085 58.425 56.287 0.089 0.000 0.927 44 K CB -1.034 31.511 32.500 0.075 0.000 0.713 44 K HN 0.525 nan 8.250 nan 0.000 0.443 45 E N -0.450 119.799 120.200 0.082 0.000 2.150 45 E HA 0.038 4.388 4.350 -0.001 0.000 0.193 45 E C 2.216 178.872 176.600 0.093 0.000 0.985 45 E CA 0.677 57.120 56.400 0.072 0.000 0.814 45 E CB -0.063 29.672 29.700 0.059 0.000 0.752 45 E HN 0.596 nan 8.360 nan 0.000 0.466 46 A N 0.277 123.185 122.820 0.146 0.000 2.235 46 A HA 0.211 4.531 4.320 -0.001 0.000 0.208 46 A C 1.740 179.441 177.584 0.194 0.000 1.172 46 A CA 0.854 53.018 52.037 0.213 0.000 0.786 46 A CB -0.324 18.884 19.000 0.346 0.000 0.804 46 A HN 0.338 nan 8.150 nan 0.000 0.479 47 G N -2.357 106.525 108.800 0.137 0.000 2.159 47 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.256 47 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.256 47 G C 0.067 174.947 174.900 -0.034 0.000 0.977 47 G CA 0.262 45.380 45.100 0.029 0.000 0.652 47 G HN 0.482 nan 8.290 nan 0.000 0.531 48 Y N 0.364 120.609 120.300 -0.093 0.000 2.457 48 Y HA 0.517 5.067 4.550 -0.001 0.000 0.341 48 Y C 1.173 176.863 175.900 -0.351 0.000 1.240 48 Y CA 1.175 59.136 58.100 -0.232 0.000 1.437 48 Y CB 1.266 39.571 38.460 -0.258 0.000 1.328 48 Y HN 0.150 nan 8.280 nan 0.000 0.588 49 T N 2.480 116.799 114.554 -0.392 0.000 2.864 49 T HA 0.681 5.031 4.350 -0.001 0.000 0.299 49 T C -1.784 172.513 174.700 -0.673 0.000 1.166 49 T CA -0.699 61.158 62.100 -0.405 0.000 1.007 49 T CB 0.592 69.382 68.868 -0.129 0.000 1.219 49 T HN 0.312 nan 8.240 nan 0.000 0.506 50 F N 0.938 120.929 119.950 0.070 0.000 2.576 50 F HA 0.473 5.000 4.527 -0.001 0.000 0.313 50 F C 0.942 176.751 175.800 0.015 0.000 1.078 50 F CA -0.979 57.052 58.000 0.051 0.000 0.921 50 F CB 1.889 40.910 39.000 0.035 0.000 1.232 50 F HN 0.504 nan 8.300 nan 0.000 0.459 51 D N 1.164 121.695 120.400 0.219 0.000 2.366 51 D HA 0.227 4.866 4.640 -0.001 0.000 0.205 51 D C 0.028 176.366 176.300 0.064 0.000 1.022 51 D CA 1.016 55.089 54.000 0.122 0.000 0.868 51 D CB 1.645 42.510 40.800 0.108 0.000 0.953 51 D HN 0.349 nan 8.370 nan 0.000 0.514 52 I N -0.220 120.387 120.570 0.060 0.000 2.800 52 I HA 0.445 4.614 4.170 -0.001 0.000 0.294 52 I C -2.145 173.904 176.117 -0.113 0.000 1.538 52 I CA -0.663 60.597 61.300 -0.066 0.000 1.010 52 I CB 2.028 39.975 38.000 -0.089 0.000 1.381 52 I HN -0.173 nan 8.210 nan 0.000 0.462 53 A N 5.158 127.824 122.820 -0.258 0.000 2.454 53 A HA 0.837 5.156 4.320 -0.001 0.000 0.302 53 A C -2.201 175.123 177.584 -0.434 0.000 1.079 53 A CA -0.321 51.560 52.037 -0.260 0.000 0.731 53 A CB 1.365 20.220 19.000 -0.242 0.000 1.299 53 A HN 0.618 nan 8.150 nan 0.000 0.413 54 Y N -0.038 120.159 120.300 -0.170 0.000 2.429 54 Y HA 0.736 5.285 4.550 -0.001 0.000 0.342 54 Y C 0.808 176.611 175.900 -0.162 0.000 1.004 54 Y CA -0.069 57.935 58.100 -0.159 0.000 1.075 54 Y CB 2.721 41.118 38.460 -0.106 0.000 1.214 54 Y HN 0.807 nan 8.280 nan 0.000 0.455 55 T N 0.245 114.777 114.554 -0.037 0.000 2.681 55 T HA 0.489 4.839 4.350 -0.001 0.000 0.296 55 T C -0.451 174.259 174.700 0.016 0.000 1.157 55 T CA -0.517 61.557 62.100 -0.043 0.000 1.025 55 T CB 0.768 69.570 68.868 -0.109 0.000 1.441 55 T HN 0.710 nan 8.240 nan 0.000 0.504 56 S N -0.030 115.700 115.700 0.050 0.000 2.607 56 S HA 0.399 4.869 4.470 -0.001 0.000 0.272 56 S C 1.325 175.976 174.600 0.085 0.000 1.166 56 S CA 0.204 58.455 58.200 0.084 0.000 1.021 56 S CB 0.343 63.670 63.200 0.211 0.000 1.113 56 S HN 1.175 nan 8.310 nan 0.000 0.531 57 V N -1.691 118.242 119.914 0.031 0.000 3.514 57 V HA 0.456 4.575 4.120 -0.001 0.000 0.301 57 V C -0.083 175.960 176.094 -0.084 0.000 1.346 57 V CA -0.184 62.100 62.300 -0.027 0.000 1.156 57 V CB -1.352 30.423 31.823 -0.081 0.000 1.029 57 V HN 0.566 nan 8.190 nan 0.000 0.428 58 L N 1.828 123.025 121.223 -0.043 0.000 2.282 58 L HA 0.462 4.801 4.340 -0.001 0.000 0.288 58 L C 1.553 178.362 176.870 -0.101 0.000 1.033 58 L CA -0.569 54.230 54.840 -0.068 0.000 0.807 58 L CB 1.828 43.872 42.059 -0.026 0.000 1.209 58 L HN 0.242 nan 8.230 nan 0.000 0.423 59 K N 3.721 124.018 120.400 -0.171 0.000 2.283 59 K HA -0.150 4.169 4.320 -0.001 0.000 0.202 59 K C 1.723 178.172 176.600 -0.252 0.000 1.048 59 K CA 1.121 57.258 56.287 -0.251 0.000 0.948 59 K CB -0.056 32.291 32.500 -0.255 0.000 0.742 59 K HN 0.651 nan 8.250 nan 0.000 0.458 60 R N 0.808 121.182 120.500 -0.210 0.000 2.096 60 R HA -0.014 4.325 4.340 -0.001 0.000 0.235 60 R C 2.212 178.403 176.300 -0.182 0.000 1.127 60 R CA 1.268 57.237 56.100 -0.218 0.000 0.968 60 R CB -0.532 29.556 30.300 -0.353 0.000 0.861 60 R HN 0.227 nan 8.270 nan 0.000 0.440 61 A N 1.720 124.413 122.820 -0.212 0.000 1.898 61 A HA 0.061 4.380 4.320 -0.001 0.000 0.214 61 A C 2.253 179.721 177.584 -0.193 0.000 1.183 61 A CA 0.824 52.729 52.037 -0.220 0.000 0.622 61 A CB -0.297 18.472 19.000 -0.385 0.000 0.824 61 A HN 0.268 nan 8.150 nan 0.000 0.444 62 I N -0.973 119.450 120.570 -0.245 0.000 2.179 62 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 62 I C 2.699 178.452 176.117 -0.607 0.000 1.088 62 I CA 1.549 62.629 61.300 -0.367 0.000 1.357 62 I CB -0.298 37.451 38.000 -0.419 0.000 1.051 62 I HN 0.313 nan 8.210 nan 0.000 0.409 63 R N 0.431 120.582 120.500 -0.581 0.000 2.115 63 R HA -0.133 4.206 4.340 -0.001 0.000 0.230 63 R C 2.236 178.453 176.300 -0.137 0.000 1.111 63 R CA 1.706 57.520 56.100 -0.476 0.000 0.976 63 R CB -0.155 29.950 30.300 -0.324 0.000 0.870 63 R HN 0.285 nan 8.270 nan 0.000 0.445 64 T N 1.562 116.084 114.554 -0.052 0.000 2.746 64 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 64 T C 1.626 176.368 174.700 0.070 0.000 1.039 64 T CA 1.209 63.351 62.100 0.071 0.000 1.142 64 T CB -0.206 68.684 68.868 0.036 0.000 0.866 64 T HN 0.145 nan 8.240 nan 0.000 0.444 65 L N 0.035 121.256 121.223 -0.004 0.000 2.012 65 L HA -0.054 4.285 4.340 -0.001 0.000 0.210 65 L C 2.017 178.995 176.870 0.179 0.000 1.073 65 L CA 1.700 56.564 54.840 0.040 0.000 0.748 65 L CB -0.875 41.180 42.059 -0.008 0.000 0.891 65 L HN 0.313 nan 8.230 nan 0.000 0.431 66 W N -0.166 121.087 121.300 -0.078 0.000 2.338 66 W HA -0.199 4.461 4.660 -0.000 0.000 0.304 66 W C 2.956 179.418 176.519 -0.094 0.000 1.212 66 W CA 1.550 58.826 57.345 -0.116 0.000 1.264 66 W CB -1.299 28.042 29.460 -0.198 0.000 1.142 66 W HN 0.345 nan 8.180 nan 0.000 0.512 67 H N -0.918 118.294 119.070 0.237 0.000 2.353 67 H HA -0.093 4.462 4.556 -0.001 0.000 0.300 67 H C 2.291 177.680 175.328 0.103 0.000 1.090 67 H CA 1.962 58.093 56.048 0.139 0.000 1.327 67 H CB -0.888 28.934 29.762 0.101 0.000 1.383 67 H HN -0.049 nan 8.280 nan 0.000 0.508 68 V N 1.319 121.363 119.914 0.217 0.000 2.261 68 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 68 V C 2.487 178.663 176.094 0.138 0.000 1.047 68 V CA 1.829 64.221 62.300 0.153 0.000 1.015 68 V CB -0.518 31.371 31.823 0.110 0.000 0.642 68 V HN 0.419 nan 8.190 nan 0.000 0.446 69 Q N -0.592 119.277 119.800 0.114 0.000 2.061 69 Q HA -0.276 4.064 4.340 -0.001 0.000 0.204 69 Q C 2.186 178.218 176.000 0.054 0.000 0.984 69 Q CA 1.946 57.787 55.803 0.063 0.000 0.846 69 Q CB -0.364 28.384 28.738 0.017 0.000 0.902 69 Q HN 0.632 nan 8.270 nan 0.000 0.421 70 D N 0.279 120.720 120.400 0.068 0.000 2.092 70 D HA -0.183 4.456 4.640 -0.001 0.000 0.193 70 D C 1.959 178.308 176.300 0.082 0.000 0.994 70 D CA 1.250 55.288 54.000 0.063 0.000 0.828 70 D CB 0.084 40.938 40.800 0.089 0.000 0.963 70 D HN 0.110 nan 8.370 nan 0.000 0.450 71 Q N -0.560 119.304 119.800 0.106 0.000 2.170 71 Q HA -0.043 4.296 4.340 -0.001 0.000 0.203 71 Q C 2.226 178.276 176.000 0.085 0.000 0.976 71 Q CA 0.806 56.665 55.803 0.093 0.000 0.858 71 Q CB -0.243 28.553 28.738 0.096 0.000 0.907 71 Q HN 0.502 nan 8.270 nan 0.000 0.433 72 M N -0.051 119.606 119.600 0.094 0.000 2.561 72 M HA -0.003 4.477 4.480 -0.001 0.000 0.238 72 M C -0.241 176.108 176.300 0.081 0.000 1.131 72 M CA 0.144 55.500 55.300 0.093 0.000 1.046 72 M CB 0.194 32.869 32.600 0.125 0.000 1.532 72 M HN -0.020 nan 8.290 nan 0.000 0.497 73 D N 1.600 122.045 120.400 0.075 0.000 2.705 73 D HA -0.174 4.466 4.640 -0.001 0.000 0.240 73 D C -0.599 175.757 176.300 0.094 0.000 1.137 73 D CA 0.620 54.675 54.000 0.092 0.000 0.677 73 D CB -1.053 39.810 40.800 0.105 0.000 1.049 73 D HN 0.412 nan 8.370 nan 0.000 0.427 74 L N 0.283 121.492 121.223 -0.023 0.000 3.255 74 L HA 0.314 4.653 4.340 -0.001 0.000 0.293 74 L C 1.781 178.446 176.870 -0.342 0.000 1.302 74 L CA -0.412 54.254 54.840 -0.290 0.000 0.977 74 L CB 0.111 42.079 42.059 -0.152 0.000 1.390 74 L HN 0.136 nan 8.230 nan 0.000 0.588 75 M N -0.590 118.913 119.600 -0.161 0.000 2.549 75 M HA -0.126 4.353 4.480 -0.001 0.000 0.260 75 M C 1.651 177.890 176.300 -0.102 0.000 1.076 75 M CA 1.785 57.014 55.300 -0.119 0.000 1.090 75 M CB -0.165 32.393 32.600 -0.070 0.000 1.418 75 M HN 0.483 nan 8.290 nan 0.000 0.486 76 Y N -0.803 119.486 120.300 -0.020 0.000 2.482 76 Y HA 0.383 4.933 4.550 -0.000 0.000 0.270 76 Y C 0.670 176.565 175.900 -0.008 0.000 1.152 76 Y CA -1.200 56.889 58.100 -0.019 0.000 1.292 76 Y CB -1.319 37.134 38.460 -0.012 0.000 1.070 76 Y HN -0.023 nan 8.280 nan 0.000 0.528 77 V N -0.452 119.233 119.914 -0.383 0.000 2.924 77 V HA 0.367 4.487 4.120 -0.001 0.000 0.305 77 V C -2.393 173.648 176.094 -0.087 0.000 1.073 77 V CA -2.593 59.589 62.300 -0.196 0.000 1.098 77 V CB 0.277 31.957 31.823 -0.237 0.000 1.000 77 V HN -0.013 nan 8.190 nan 0.000 0.484 78 P HA 0.372 nan 4.420 nan 0.000 0.268 78 P C -0.830 176.369 177.300 -0.168 0.000 1.204 78 P CA -0.051 63.000 63.100 -0.081 0.000 0.768 78 P CB 0.827 32.482 31.700 -0.076 0.000 0.842 79 V N 4.097 123.903 119.914 -0.180 0.000 2.483 79 V HA 0.225 4.344 4.120 -0.001 0.000 0.297 79 V C -0.091 175.768 176.094 -0.392 0.000 1.027 79 V CA -0.729 61.372 62.300 -0.330 0.000 0.855 79 V CB 2.287 33.928 31.823 -0.305 0.000 0.995 79 V HN 0.208 nan 8.190 nan 0.000 0.424 80 V N 4.831 124.435 119.914 -0.518 0.000 2.364 80 V HA 0.380 4.500 4.120 -0.001 0.000 0.272 80 V C -0.427 175.493 176.094 -0.291 0.000 1.036 80 V CA -0.587 61.516 62.300 -0.329 0.000 0.880 80 V CB 0.869 32.478 31.823 -0.356 0.000 0.991 80 V HN 0.912 nan 8.190 nan 0.000 0.460 81 H N 2.220 121.275 119.070 -0.026 0.000 2.519 81 H HA 0.631 5.187 4.556 -0.001 0.000 0.316 81 H C 0.079 175.426 175.328 0.031 0.000 1.065 81 H CA -0.040 56.008 56.048 -0.001 0.000 1.264 81 H CB 1.440 31.195 29.762 -0.013 0.000 1.413 81 H HN 0.608 nan 8.280 nan 0.000 0.465 82 S N 3.691 119.461 115.700 0.116 0.000 2.557 82 S HA 0.097 4.567 4.470 -0.001 0.000 0.291 82 S C 0.816 175.418 174.600 0.005 0.000 1.116 82 S CA -1.028 57.202 58.200 0.049 0.000 0.992 82 S CB 0.595 63.758 63.200 -0.062 0.000 1.028 82 S HN 0.857 nan 8.310 nan 0.000 0.484 83 W N 5.458 126.777 121.300 0.031 0.000 2.387 83 W HA -0.095 4.565 4.660 -0.001 0.000 0.272 83 W C 0.895 177.377 176.519 -0.062 0.000 1.224 83 W CA 0.529 57.856 57.345 -0.030 0.000 1.210 83 W CB -0.760 28.777 29.460 0.129 0.000 1.125 83 W HN 0.710 nan 8.180 nan 0.000 0.572 84 R N 0.889 120.866 120.500 -0.872 0.000 2.237 84 R HA -0.008 4.331 4.340 -0.001 0.000 0.219 84 R C 2.034 178.161 176.300 -0.287 0.000 1.080 84 R CA 0.993 56.650 56.100 -0.740 0.000 0.995 84 R CB -0.361 29.468 30.300 -0.785 0.000 0.875 84 R HN 0.297 nan 8.270 nan 0.000 0.462 85 L N 0.596 121.717 121.223 -0.169 0.000 2.607 85 L HA 0.092 4.431 4.340 -0.001 0.000 0.228 85 L C -0.110 176.776 176.870 0.027 0.000 1.123 85 L CA -0.404 54.414 54.840 -0.037 0.000 0.890 85 L CB -0.103 41.963 42.059 0.011 0.000 1.103 85 L HN 0.032 nan 8.230 nan 0.000 0.468 86 N N 1.483 120.105 118.700 -0.132 0.000 2.353 86 N HA -0.073 4.667 4.740 -0.001 0.000 0.248 86 N C 0.307 175.653 175.510 -0.273 0.000 1.240 86 N CA 0.263 53.084 53.050 -0.382 0.000 0.862 86 N CB 0.289 38.262 38.487 -0.856 0.000 1.086 86 N HN 0.042 nan 8.380 nan 0.000 0.453 87 E N 1.383 121.220 120.200 -0.605 0.000 2.459 87 E HA -0.127 4.222 4.350 -0.001 0.000 0.264 87 E C 0.060 176.738 176.600 0.130 0.000 1.055 87 E CA -0.213 56.071 56.400 -0.194 0.000 0.957 87 E CB 0.521 30.091 29.700 -0.216 0.000 0.952 87 E HN 0.272 nan 8.360 nan 0.000 0.448 88 R N 3.504 124.071 120.500 0.111 0.000 2.523 88 R HA -0.132 4.207 4.340 -0.001 0.000 0.281 88 R C -0.485 175.867 176.300 0.087 0.000 0.969 88 R CA 0.136 56.282 56.100 0.075 0.000 1.093 88 R CB -0.055 30.182 30.300 -0.104 0.000 0.917 88 R HN 0.683 nan 8.270 nan 0.000 0.408 89 H N 4.355 123.382 119.070 -0.071 0.000 2.848 89 H HA -0.042 4.514 4.556 -0.001 0.000 0.317 89 H C -0.418 174.760 175.328 -0.251 0.000 1.046 89 H CA 0.362 56.221 56.048 -0.314 0.000 1.470 89 H CB 0.509 29.796 29.762 -0.791 0.000 1.483 89 H HN 0.559 nan 8.280 nan 0.000 0.548 90 Y N 3.727 123.902 120.300 -0.208 0.000 2.493 90 Y HA 0.106 4.656 4.550 -0.001 0.000 0.275 90 Y C 1.715 177.503 175.900 -0.186 0.000 1.183 90 Y CA 0.537 58.542 58.100 -0.159 0.000 1.258 90 Y CB 0.047 38.439 38.460 -0.113 0.000 1.108 90 Y HN 1.078 nan 8.280 nan 0.000 0.521 91 G N 1.182 110.074 108.800 0.152 0.000 2.627 91 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.312 91 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.312 91 G C 1.470 176.338 174.900 -0.053 0.000 1.299 91 G CA 0.675 45.812 45.100 0.061 0.000 0.989 91 G HN 0.610 nan 8.290 nan 0.000 0.547 92 A N -0.684 122.048 122.820 -0.146 0.000 2.216 92 A HA 0.341 4.661 4.320 -0.001 0.000 0.214 92 A C 2.437 179.891 177.584 -0.215 0.000 1.160 92 A CA 1.780 53.722 52.037 -0.158 0.000 0.725 92 A CB -0.321 18.574 19.000 -0.174 0.000 0.784 92 A HN 0.762 nan 8.150 nan 0.000 0.472 93 L N -0.030 120.997 121.223 -0.326 0.000 2.478 93 L HA 0.009 4.349 4.340 -0.001 0.000 0.223 93 L C 0.521 177.263 176.870 -0.215 0.000 1.140 93 L CA -0.143 54.434 54.840 -0.439 0.000 0.842 93 L CB -0.362 41.121 42.059 -0.960 0.000 0.953 93 L HN 0.160 nan 8.230 nan 0.000 0.452 94 S N 0.711 116.360 115.700 -0.086 0.000 2.515 94 S HA 0.280 4.749 4.470 -0.001 0.000 0.285 94 S C 1.249 175.889 174.600 0.067 0.000 1.265 94 S CA 0.619 58.857 58.200 0.063 0.000 1.079 94 S CB 0.730 63.977 63.200 0.078 0.000 0.877 94 S HN 0.604 nan 8.310 nan 0.000 0.493 95 G N 2.409 111.207 108.800 -0.004 0.000 2.217 95 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.246 95 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.246 95 G C 0.033 174.673 174.900 -0.434 0.000 0.990 95 G CA -0.282 44.518 45.100 -0.501 0.000 0.627 95 G HN 0.588 nan 8.290 nan 0.000 0.522 96 L N 1.199 122.340 121.223 -0.137 0.000 2.371 96 L HA 0.323 4.663 4.340 -0.001 0.000 0.272 96 L C 0.837 177.627 176.870 -0.133 0.000 1.124 96 L CA -0.804 54.003 54.840 -0.055 0.000 0.816 96 L CB 0.753 42.877 42.059 0.108 0.000 1.129 96 L HN 0.263 nan 8.230 nan 0.000 0.448 97 N N 2.285 120.886 118.700 -0.165 0.000 2.497 97 N HA 0.018 4.758 4.740 -0.001 0.000 0.271 97 N C 0.513 175.895 175.510 -0.213 0.000 1.142 97 N CA 0.012 52.922 53.050 -0.233 0.000 0.965 97 N CB 1.201 39.588 38.487 -0.166 0.000 1.077 97 N HN 0.580 nan 8.380 nan 0.000 0.462 98 K N 2.811 122.956 120.400 -0.425 0.000 2.103 98 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 98 K C 1.754 178.291 176.600 -0.106 0.000 1.052 98 K CA 1.283 57.294 56.287 -0.460 0.000 0.945 98 K CB -0.033 32.058 32.500 -0.681 0.000 0.722 98 K HN 0.624 nan 8.250 nan 0.000 0.443 99 A N 2.018 124.778 122.820 -0.100 0.000 1.858 99 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 99 A C 1.948 179.536 177.584 0.006 0.000 1.190 99 A CA 1.506 53.523 52.037 -0.034 0.000 0.617 99 A CB -0.443 18.529 19.000 -0.047 0.000 0.827 99 A HN 0.278 nan 8.150 nan 0.000 0.443 100 E N -0.805 119.393 120.200 -0.003 0.000 2.118 100 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 100 E C 2.053 178.708 176.600 0.091 0.000 0.992 100 E CA 1.668 58.082 56.400 0.023 0.000 0.804 100 E CB -0.311 29.391 29.700 0.004 0.000 0.741 100 E HN 0.637 nan 8.360 nan 0.000 0.458 101 T N 0.675 115.334 114.554 0.175 0.000 2.777 101 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 101 T C 2.001 176.916 174.700 0.359 0.000 1.040 101 T CA 1.102 63.421 62.100 0.365 0.000 1.141 101 T CB -0.161 69.019 68.868 0.521 0.000 0.868 101 T HN 0.242 nan 8.240 nan 0.000 0.444 102 A N 1.521 124.479 122.820 0.229 0.000 1.930 102 A HA 0.217 4.537 4.320 -0.001 0.000 0.217 102 A C 2.657 180.296 177.584 0.091 0.000 1.175 102 A CA 1.671 53.804 52.037 0.160 0.000 0.627 102 A CB -1.084 17.978 19.000 0.104 0.000 0.815 102 A HN 0.490 nan 8.150 nan 0.000 0.443 103 A N -0.383 122.470 122.820 0.055 0.000 1.940 103 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 103 A C 2.142 179.705 177.584 -0.036 0.000 1.176 103 A CA 2.138 54.179 52.037 0.006 0.000 0.631 103 A CB -0.376 18.621 19.000 -0.005 0.000 0.814 103 A HN 0.545 nan 8.150 nan 0.000 0.446 104 K N -2.376 117.985 120.400 -0.066 0.000 2.098 104 K HA -0.006 4.314 4.320 -0.001 0.000 0.203 104 K C 1.100 177.452 176.600 -0.414 0.000 1.051 104 K CA 1.176 57.287 56.287 -0.293 0.000 0.957 104 K CB -0.049 32.186 32.500 -0.442 0.000 0.738 104 K HN 0.573 nan 8.250 nan 0.000 0.447 105 Y N -0.498 119.838 120.300 0.061 0.000 2.481 105 Y HA 0.323 4.872 4.550 -0.001 0.000 0.247 105 Y C 0.399 176.270 175.900 -0.048 0.000 1.151 105 Y CA 0.041 58.152 58.100 0.019 0.000 1.238 105 Y CB 1.468 39.959 38.460 0.053 0.000 1.179 105 Y HN 0.167 nan 8.280 nan 0.000 0.524 106 G N 0.705 109.555 108.800 0.084 0.000 2.719 106 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.686 106 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.686 106 G C -0.091 174.825 174.900 0.026 0.000 1.201 106 G CA -0.290 44.828 45.100 0.029 0.000 0.768 106 G HN 0.172 nan 8.290 nan 0.000 0.629 107 D N 0.459 120.872 120.400 0.020 0.000 2.123 107 D HA -0.125 4.515 4.640 -0.001 0.000 0.196 107 D C 2.059 178.354 176.300 -0.007 0.000 0.992 107 D CA 1.745 55.760 54.000 0.024 0.000 0.833 107 D CB 0.144 40.957 40.800 0.021 0.000 0.954 107 D HN 0.655 nan 8.370 nan 0.000 0.455 108 E N 1.187 121.366 120.200 -0.035 0.000 2.049 108 E HA -0.267 4.082 4.350 -0.001 0.000 0.198 108 E C 2.005 178.516 176.600 -0.147 0.000 1.007 108 E CA 1.687 58.048 56.400 -0.066 0.000 0.809 108 E CB -0.244 29.418 29.700 -0.063 0.000 0.749 108 E HN 0.039 nan 8.360 nan 0.000 0.450 109 Q N -0.200 119.462 119.800 -0.230 0.000 2.124 109 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 109 Q C 2.114 177.722 176.000 -0.653 0.000 0.977 109 Q CA 1.833 57.312 55.803 -0.541 0.000 0.850 109 Q CB -0.354 28.014 28.738 -0.618 0.000 0.901 109 Q HN 0.288 nan 8.270 nan 0.000 0.429 110 V N 0.353 120.126 119.914 -0.236 0.000 2.307 110 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 110 V C 2.220 178.395 176.094 0.135 0.000 1.045 110 V CA 1.530 63.885 62.300 0.091 0.000 1.024 110 V CB -0.713 31.262 31.823 0.254 0.000 0.651 110 V HN 0.417 nan 8.190 nan 0.000 0.449 111 L N 0.039 121.297 121.223 0.058 0.000 2.042 111 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 111 L C 2.337 179.243 176.870 0.060 0.000 1.076 111 L CA 1.861 56.747 54.840 0.077 0.000 0.749 111 L CB -0.531 41.552 42.059 0.039 0.000 0.893 111 L HN 0.139 nan 8.230 nan 0.000 0.432 112 V N -1.376 118.512 119.914 -0.044 0.000 2.261 112 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 112 V C 2.303 178.450 176.094 0.089 0.000 1.047 112 V CA 2.068 64.341 62.300 -0.045 0.000 1.015 112 V CB -0.976 30.735 31.823 -0.186 0.000 0.642 112 V HN 0.545 nan 8.190 nan 0.000 0.446 113 W N 0.689 122.010 121.300 0.036 0.000 2.342 113 W HA -0.095 4.564 4.660 -0.001 0.000 0.297 113 W C 2.713 179.299 176.519 0.111 0.000 1.213 113 W CA 1.218 58.580 57.345 0.027 0.000 1.251 113 W CB -0.919 28.518 29.460 -0.038 0.000 1.136 113 W HN 0.256 nan 8.180 nan 0.000 0.526 114 R N -0.546 120.197 120.500 0.405 0.000 2.090 114 R HA -0.039 4.301 4.340 -0.001 0.000 0.228 114 R C 1.620 178.063 176.300 0.239 0.000 1.110 114 R CA 1.076 57.416 56.100 0.400 0.000 0.973 114 R CB -0.180 30.356 30.300 0.394 0.000 0.869 114 R HN 0.038 nan 8.270 nan 0.000 0.440 115 R N -0.715 119.893 120.500 0.181 0.000 2.504 115 R HA 0.122 4.461 4.340 -0.001 0.000 0.396 115 R C -0.574 175.801 176.300 0.125 0.000 0.896 115 R CA -0.086 56.098 56.100 0.140 0.000 1.152 115 R CB 1.388 31.765 30.300 0.130 0.000 1.681 115 R HN -0.095 nan 8.270 nan 0.000 0.537 116 S N 0.396 116.165 115.700 0.115 0.000 2.465 116 S HA -0.052 4.417 4.470 -0.001 0.000 0.280 116 S C 0.930 175.601 174.600 0.119 0.000 1.232 116 S CA -0.371 57.893 58.200 0.106 0.000 1.066 116 S CB 0.342 63.589 63.200 0.078 0.000 0.929 116 S HN 0.365 nan 8.310 nan 0.000 0.494 117 Y N 4.605 124.920 120.300 0.025 0.000 2.207 117 Y HA -0.144 4.406 4.550 -0.001 0.000 0.287 117 Y C 1.814 177.720 175.900 0.011 0.000 1.156 117 Y CA 2.482 60.591 58.100 0.015 0.000 1.182 117 Y CB 0.081 38.548 38.460 0.012 0.000 0.979 117 Y HN 0.837 nan 8.280 nan 0.000 0.521 118 D N -1.439 118.911 120.400 -0.082 0.000 2.469 118 D HA 0.051 4.690 4.640 -0.001 0.000 0.215 118 D C -0.329 175.924 176.300 -0.077 0.000 1.154 118 D CA 0.532 54.433 54.000 -0.164 0.000 0.832 118 D CB -0.546 40.225 40.800 -0.049 0.000 1.008 118 D HN 0.301 nan 8.370 nan 0.000 0.506 119 T N 0.008 114.548 114.554 -0.024 0.000 2.809 119 T HA 0.524 4.873 4.350 -0.001 0.000 0.296 119 T C -2.763 171.962 174.700 0.042 0.000 1.015 119 T CA -1.600 60.511 62.100 0.018 0.000 0.954 119 T CB 2.265 71.165 68.868 0.054 0.000 0.950 119 T HN -0.152 nan 8.240 nan 0.000 0.450 120 P HA 0.441 nan 4.420 nan 0.000 0.278 120 P C -2.602 174.679 177.300 -0.031 0.000 1.258 120 P CA -1.816 61.259 63.100 -0.042 0.000 0.811 120 P CB 0.148 31.789 31.700 -0.099 0.000 1.063 121 P HA 0.286 nan 4.420 nan 0.000 0.274 121 P C -2.513 174.524 177.300 -0.439 0.000 1.256 121 P CA -1.827 60.934 63.100 -0.565 0.000 0.795 121 P CB -1.440 29.894 31.700 -0.611 0.000 1.038 122 P HA 0.060 nan 4.420 nan 0.000 0.265 122 P C -0.346 176.792 177.300 -0.269 0.000 1.187 122 P CA 0.481 63.374 63.100 -0.345 0.000 0.766 122 P CB 0.013 31.476 31.700 -0.394 0.000 0.820 123 A N 3.810 126.520 122.820 -0.183 0.000 2.322 123 A HA 0.396 4.716 4.320 -0.001 0.000 0.269 123 A C 0.099 177.607 177.584 -0.126 0.000 1.094 123 A CA -0.649 51.293 52.037 -0.158 0.000 0.807 123 A CB -0.123 18.791 19.000 -0.144 0.000 1.047 123 A HN 0.523 nan 8.150 nan 0.000 0.487 124 L N 1.691 122.850 121.223 -0.107 0.000 2.456 124 L HA 0.100 4.440 4.340 -0.001 0.000 0.272 124 L C 0.536 177.371 176.870 -0.058 0.000 1.189 124 L CA -0.384 54.416 54.840 -0.067 0.000 0.846 124 L CB 0.232 42.265 42.059 -0.044 0.000 1.111 124 L HN 0.642 nan 8.230 nan 0.000 0.475 125 E N 3.467 123.648 120.200 -0.032 0.000 2.415 125 E HA 0.008 4.357 4.350 -0.001 0.000 0.262 125 E C -1.526 175.084 176.600 0.017 0.000 1.038 125 E CA -1.598 54.795 56.400 -0.013 0.000 0.921 125 E CB 0.335 30.032 29.700 -0.006 0.000 0.950 125 E HN 0.351 nan 8.360 nan 0.000 0.438 126 P HA -0.119 nan 4.420 nan 0.000 0.217 126 P C 1.004 178.383 177.300 0.131 0.000 1.148 126 P CA 1.407 64.579 63.100 0.119 0.000 0.828 126 P CB 0.240 31.965 31.700 0.042 0.000 0.783 127 G N -1.272 107.566 108.800 0.063 0.000 3.141 127 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.218 127 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.218 127 G C 0.227 175.159 174.900 0.053 0.000 1.170 127 G CA -0.129 45.005 45.100 0.057 0.000 0.769 127 G HN 0.199 nan 8.290 nan 0.000 0.546 128 D N 1.057 121.486 120.400 0.048 0.000 2.399 128 D HA -0.017 4.622 4.640 -0.001 0.000 0.241 128 D C 1.640 177.967 176.300 0.045 0.000 1.133 128 D CA -0.106 53.915 54.000 0.035 0.000 0.890 128 D CB 1.128 41.941 40.800 0.021 0.000 1.201 128 D HN 0.493 nan 8.370 nan 0.000 0.432 129 E N 2.881 123.107 120.200 0.044 0.000 2.265 129 E HA -0.196 4.154 4.350 -0.001 0.000 0.196 129 E C 1.201 177.834 176.600 0.054 0.000 0.996 129 E CA 0.841 57.271 56.400 0.050 0.000 0.832 129 E CB 0.006 29.734 29.700 0.047 0.000 0.756 129 E HN 0.387 nan 8.360 nan 0.000 0.491 130 R N 0.755 121.286 120.500 0.051 0.000 2.275 130 R HA 0.206 4.545 4.340 -0.001 0.000 0.199 130 R C 0.755 177.081 176.300 0.042 0.000 0.989 130 R CA 0.307 56.442 56.100 0.058 0.000 1.016 130 R CB 0.129 30.465 30.300 0.060 0.000 0.918 130 R HN 0.143 nan 8.270 nan 0.000 0.473 131 A N 2.264 125.085 122.820 0.002 0.000 2.366 131 A HA 0.181 4.501 4.320 -0.001 0.000 0.249 131 A C -1.573 175.919 177.584 -0.153 0.000 1.084 131 A CA -1.011 50.952 52.037 -0.123 0.000 0.794 131 A CB 0.068 19.000 19.000 -0.114 0.000 1.034 131 A HN 0.026 nan 8.150 nan 0.000 0.491 132 P HA 0.077 nan 4.420 nan 0.000 0.261 132 P C 0.169 177.436 177.300 -0.056 0.000 1.268 132 P CA 0.540 63.550 63.100 -0.150 0.000 0.833 132 P CB 0.031 31.532 31.700 -0.332 0.000 1.231 133 Y N 1.028 121.363 120.300 0.059 0.000 2.293 133 Y HA 0.082 4.631 4.550 -0.001 0.000 0.291 133 Y C 2.568 178.500 175.900 0.054 0.000 1.137 133 Y CA 1.122 59.242 58.100 0.034 0.000 1.202 133 Y CB -1.285 37.170 38.460 -0.008 0.000 0.990 133 Y HN 0.004 nan 8.280 nan 0.000 0.537 134 A N -1.079 121.854 122.820 0.189 0.000 2.308 134 A HA 0.038 4.357 4.320 -0.001 0.000 0.217 134 A C 0.362 177.999 177.584 0.088 0.000 1.216 134 A CA -0.086 52.023 52.037 0.119 0.000 0.864 134 A CB -0.197 18.860 19.000 0.093 0.000 0.902 134 A HN 0.133 nan 8.150 nan 0.000 0.499 135 D N 0.798 121.272 120.400 0.122 0.000 2.317 135 D HA 0.194 4.834 4.640 -0.001 0.000 0.252 135 D C -1.645 174.632 176.300 -0.039 0.000 1.174 135 D CA -1.728 52.307 54.000 0.060 0.000 0.866 135 D CB 1.518 42.414 40.800 0.160 0.000 1.127 135 D HN 0.043 nan 8.370 nan 0.000 0.467 136 P HA -0.066 nan 4.420 nan 0.000 0.225 136 P C 1.115 178.291 177.300 -0.208 0.000 1.148 136 P CA 0.624 63.660 63.100 -0.107 0.000 0.779 136 P CB 0.326 31.975 31.700 -0.084 0.000 0.780 137 R N -1.022 119.233 120.500 -0.409 0.000 2.127 137 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 137 R C 1.066 176.986 176.300 -0.634 0.000 1.134 137 R CA 1.372 57.073 56.100 -0.665 0.000 0.975 137 R CB -0.557 29.057 30.300 -1.144 0.000 0.865 137 R HN 0.331 nan 8.270 nan 0.000 0.447 138 Y N -1.603 118.663 120.300 -0.057 0.000 2.660 138 Y HA 0.400 4.949 4.550 -0.001 0.000 0.254 138 Y C 1.435 177.269 175.900 -0.110 0.000 1.176 138 Y CA -0.585 57.434 58.100 -0.134 0.000 1.195 138 Y CB 0.008 38.405 38.460 -0.105 0.000 1.190 138 Y HN -0.014 nan 8.280 nan 0.000 0.535 139 A N 0.844 123.666 122.820 0.004 0.000 2.019 139 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 139 A C 2.152 179.738 177.584 0.004 0.000 1.164 139 A CA 1.948 53.992 52.037 0.011 0.000 0.644 139 A CB -0.521 18.474 19.000 -0.008 0.000 0.805 139 A HN 0.337 nan 8.150 nan 0.000 0.449 140 K N -0.493 119.903 120.400 -0.007 0.000 2.372 140 K HA 0.559 4.879 4.320 -0.001 0.000 0.200 140 K C 0.179 176.765 176.600 -0.024 0.000 1.022 140 K CA 0.449 56.736 56.287 0.001 0.000 1.125 140 K CB -0.531 31.983 32.500 0.024 0.000 0.855 140 K HN 0.229 nan 8.250 nan 0.000 0.524 141 V N 3.094 122.949 119.914 -0.097 0.000 2.461 141 V HA 0.237 4.357 4.120 -0.001 0.000 0.275 141 V C -2.425 173.596 176.094 -0.121 0.000 1.047 141 V CA -2.136 60.032 62.300 -0.220 0.000 0.955 141 V CB 1.149 32.612 31.823 -0.600 0.000 0.988 141 V HN 0.271 nan 8.190 nan 0.000 0.471 142 P HA 0.126 nan 4.420 nan 0.000 0.261 142 P C 0.853 178.128 177.300 -0.041 0.000 1.183 142 P CA 0.167 63.246 63.100 -0.034 0.000 0.761 142 P CB 0.399 32.097 31.700 -0.004 0.000 0.785 143 R N 2.983 123.478 120.500 -0.010 0.000 2.133 143 R HA -0.213 4.127 4.340 -0.001 0.000 0.247 143 R C 2.005 178.328 176.300 0.037 0.000 1.151 143 R CA 1.673 57.797 56.100 0.040 0.000 0.971 143 R CB -0.170 30.114 30.300 -0.027 0.000 0.866 143 R HN 0.639 nan 8.270 nan 0.000 0.447 144 E N 0.613 120.810 120.200 -0.007 0.000 2.204 144 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 144 E C 1.310 177.900 176.600 -0.017 0.000 0.989 144 E CA 1.245 57.638 56.400 -0.012 0.000 0.824 144 E CB -0.128 29.563 29.700 -0.015 0.000 0.756 144 E HN 0.459 nan 8.360 nan 0.000 0.477 145 Q N 0.201 119.987 119.800 -0.023 0.000 2.451 145 Q HA 0.209 4.548 4.340 -0.001 0.000 0.206 145 Q C 0.396 176.352 176.000 -0.072 0.000 0.947 145 Q CA -0.064 55.737 55.803 -0.004 0.000 0.937 145 Q CB 0.325 29.103 28.738 0.067 0.000 1.025 145 Q HN 0.284 nan 8.270 nan 0.000 0.511 146 L N 3.645 124.780 121.223 -0.148 0.000 2.313 146 L HA 0.215 4.554 4.340 -0.001 0.000 0.282 146 L C -1.952 174.691 176.870 -0.378 0.000 1.092 146 L CA -1.671 52.996 54.840 -0.287 0.000 0.831 146 L CB 0.341 42.219 42.059 -0.302 0.000 1.159 146 L HN -0.043 nan 8.230 nan 0.000 0.442 147 P HA 0.157 nan 4.420 nan 0.000 0.278 147 P C 0.092 176.761 177.300 -1.052 0.000 1.238 147 P CA -0.393 62.278 63.100 -0.715 0.000 0.794 147 P CB 1.587 32.832 31.700 -0.759 0.000 0.955 148 L N 0.059 120.812 121.223 -0.782 0.000 2.638 148 L HA 0.247 4.587 4.340 -0.001 0.000 0.232 148 L C 1.160 177.646 176.870 -0.639 0.000 1.099 148 L CA 0.497 54.899 54.840 -0.730 0.000 0.883 148 L CB 0.366 42.226 42.059 -0.333 0.000 1.136 148 L HN 0.488 nan 8.230 nan 0.000 0.492 149 T N -0.452 113.760 114.554 -0.570 0.000 2.786 149 T HA 0.434 4.783 4.350 -0.001 0.000 0.316 149 T C -1.849 172.681 174.700 -0.284 0.000 1.503 149 T CA -0.438 61.483 62.100 -0.299 0.000 1.019 149 T CB 2.093 70.839 68.868 -0.202 0.000 1.415 149 T HN 0.082 nan 8.240 nan 0.000 0.496 150 E N 0.623 120.710 120.200 -0.189 0.000 2.352 150 E HA 0.501 4.850 4.350 -0.001 0.000 0.280 150 E C -0.897 175.603 176.600 -0.167 0.000 0.930 150 E CA -0.953 55.346 56.400 -0.167 0.000 0.765 150 E CB 1.706 31.332 29.700 -0.124 0.000 1.219 150 E HN 0.928 nan 8.360 nan 0.000 0.434 151 C N 0.546 119.751 119.300 -0.160 0.000 2.345 151 C HA 0.469 4.928 4.460 -0.001 0.000 0.370 151 C C 1.763 176.641 174.990 -0.187 0.000 1.209 151 C CA -0.834 58.085 59.018 -0.166 0.000 2.133 151 C CB 0.121 27.756 27.740 -0.176 0.000 2.293 151 C HN 0.966 nan 8.230 nan 0.000 0.544 152 L N 1.396 122.519 121.223 -0.167 0.000 2.081 152 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 152 L C 2.631 179.371 176.870 -0.217 0.000 1.080 152 L CA 2.114 56.897 54.840 -0.094 0.000 0.754 152 L CB -0.999 41.128 42.059 0.113 0.000 0.893 152 L HN 0.959 nan 8.230 nan 0.000 0.433 153 K N -0.789 119.203 120.400 -0.681 0.000 2.063 153 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 153 K C 1.700 178.161 176.600 -0.231 0.000 1.048 153 K CA 1.804 57.685 56.287 -0.677 0.000 0.928 153 K CB -0.150 31.809 32.500 -0.902 0.000 0.713 153 K HN 0.435 nan 8.250 nan 0.000 0.442 154 D N -0.131 120.152 120.400 -0.196 0.000 2.117 154 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 154 D C 1.832 178.104 176.300 -0.046 0.000 0.987 154 D CA 1.527 55.466 54.000 -0.101 0.000 0.829 154 D CB -0.431 40.306 40.800 -0.105 0.000 0.961 154 D HN 0.272 nan 8.370 nan 0.000 0.460 155 T N 1.068 115.598 114.554 -0.040 0.000 2.708 155 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 155 T C 2.337 177.036 174.700 -0.002 0.000 1.037 155 T CA 0.759 62.862 62.100 0.007 0.000 1.146 155 T CB -0.398 68.481 68.868 0.018 0.000 0.865 155 T HN -0.036 nan 8.240 nan 0.000 0.435 156 V N 1.912 121.832 119.914 0.010 0.000 2.282 156 V HA -0.249 3.870 4.120 -0.001 0.000 0.249 156 V C 2.896 178.974 176.094 -0.026 0.000 1.057 156 V CA 1.919 64.228 62.300 0.014 0.000 1.032 156 V CB -1.228 30.653 31.823 0.098 0.000 0.645 156 V HN 0.564 nan 8.190 nan 0.000 0.447 157 A N 0.075 122.885 122.820 -0.017 0.000 2.015 157 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 157 A C 2.395 179.958 177.584 -0.036 0.000 1.163 157 A CA 1.875 53.897 52.037 -0.024 0.000 0.646 157 A CB -0.502 18.492 19.000 -0.010 0.000 0.806 157 A HN 0.612 nan 8.150 nan 0.000 0.448 158 R N -0.609 119.872 120.500 -0.033 0.000 2.127 158 R HA 0.034 4.374 4.340 -0.001 0.000 0.217 158 R C 1.467 177.667 176.300 -0.168 0.000 1.074 158 R CA 1.357 57.419 56.100 -0.064 0.000 0.991 158 R CB -0.296 30.018 30.300 0.022 0.000 0.895 158 R HN 0.206 nan 8.270 nan 0.000 0.450 159 V N 1.508 121.344 119.914 -0.130 0.000 2.379 159 V HA -0.176 3.943 4.120 -0.001 0.000 0.245 159 V C 2.425 178.432 176.094 -0.146 0.000 1.044 159 V CA 1.374 63.585 62.300 -0.148 0.000 1.036 159 V CB -0.431 31.327 31.823 -0.108 0.000 0.664 159 V HN 0.310 nan 8.190 nan 0.000 0.453 160 L N -0.074 121.057 121.223 -0.153 0.000 2.043 160 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 160 L C 0.038 176.840 176.870 -0.114 0.000 1.075 160 L CA 2.038 56.765 54.840 -0.189 0.000 0.752 160 L CB -1.513 40.406 42.059 -0.234 0.000 0.891 160 L HN 0.373 nan 8.230 nan 0.000 0.432 161 P HA -0.196 nan 4.420 nan 0.000 0.216 161 P C 1.644 178.886 177.300 -0.095 0.000 1.150 161 P CA 1.086 64.136 63.100 -0.083 0.000 0.837 161 P CB 0.060 31.719 31.700 -0.068 0.000 0.786 162 L N -1.074 120.074 121.223 -0.124 0.000 2.056 162 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 162 L C 2.221 179.002 176.870 -0.149 0.000 1.078 162 L CA 1.689 56.446 54.840 -0.138 0.000 0.749 162 L CB -1.413 40.545 42.059 -0.167 0.000 0.901 162 L HN 0.083 nan 8.230 nan 0.000 0.433 163 W N 0.293 121.427 121.300 -0.277 0.000 2.354 163 W HA -0.258 4.402 4.660 -0.001 0.000 0.315 163 W C 2.099 178.484 176.519 -0.222 0.000 1.206 163 W CA 1.748 58.924 57.345 -0.282 0.000 1.290 163 W CB -0.322 28.961 29.460 -0.295 0.000 1.152 163 W HN 0.293 nan 8.180 nan 0.000 0.489 164 N N 0.587 119.205 118.700 -0.137 0.000 2.188 164 N HA -0.151 4.588 4.740 -0.001 0.000 0.184 164 N C 1.506 176.890 175.510 -0.209 0.000 1.018 164 N CA 1.884 54.830 53.050 -0.174 0.000 0.858 164 N CB -0.553 37.903 38.487 -0.052 0.000 0.989 164 N HN 0.430 nan 8.380 nan 0.000 0.426 165 E N -0.858 119.242 120.200 -0.166 0.000 2.340 165 E HA 0.170 4.519 4.350 -0.001 0.000 0.194 165 E C 0.962 177.481 176.600 -0.136 0.000 0.996 165 E CA 0.319 56.646 56.400 -0.122 0.000 0.869 165 E CB 0.466 30.125 29.700 -0.069 0.000 0.835 165 E HN 0.147 nan 8.360 nan 0.000 0.493 166 S N -0.363 115.218 115.700 -0.200 0.000 3.313 166 S HA 0.174 4.643 4.470 -0.001 0.000 0.247 166 S C 1.809 176.234 174.600 -0.290 0.000 1.058 166 S CA -0.314 57.797 58.200 -0.149 0.000 0.794 166 S CB 0.167 63.357 63.200 -0.017 0.000 0.842 166 S HN 0.020 nan 8.310 nan 0.000 0.526 167 I N 2.669 122.893 120.570 -0.578 0.000 2.233 167 I HA -0.086 4.084 4.170 -0.001 0.000 0.243 167 I C 2.728 178.310 176.117 -0.891 0.000 1.093 167 I CA 1.200 62.017 61.300 -0.804 0.000 1.380 167 I CB -0.444 37.029 38.000 -0.878 0.000 1.067 167 I HN 0.302 nan 8.210 nan 0.000 0.413 168 A N 1.420 123.469 122.820 -1.286 0.000 1.883 168 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 168 A C 0.086 177.327 177.584 -0.572 0.000 1.186 168 A CA 1.823 53.167 52.037 -1.155 0.000 0.624 168 A CB -1.945 16.385 19.000 -1.117 0.000 0.822 168 A HN 0.257 nan 8.150 nan 0.000 0.444 169 P HA -0.124 nan 4.420 nan 0.000 0.215 169 P C 1.770 178.951 177.300 -0.200 0.000 1.153 169 P CA 1.951 64.905 63.100 -0.242 0.000 0.853 169 P CB -0.128 31.468 31.700 -0.173 0.000 0.788 170 A N -0.632 122.074 122.820 -0.189 0.000 1.877 170 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 170 A C 2.335 179.832 177.584 -0.145 0.000 1.186 170 A CA 1.927 53.904 52.037 -0.100 0.000 0.620 170 A CB -1.732 17.278 19.000 0.016 0.000 0.822 170 A HN 0.024 nan 8.150 nan 0.000 0.443 171 V N 0.003 119.759 119.914 -0.263 0.000 2.295 171 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 171 V C 2.411 178.180 176.094 -0.543 0.000 1.049 171 V CA 2.419 64.508 62.300 -0.351 0.000 1.024 171 V CB -0.702 30.881 31.823 -0.400 0.000 0.648 171 V HN 0.547 nan 8.190 nan 0.000 0.447 172 K N 0.344 120.464 120.400 -0.467 0.000 2.209 172 K HA -0.055 4.264 4.320 -0.001 0.000 0.204 172 K C 1.969 178.506 176.600 -0.105 0.000 1.048 172 K CA 1.282 57.377 56.287 -0.319 0.000 0.940 172 K CB -0.327 32.065 32.500 -0.180 0.000 0.729 172 K HN 0.495 nan 8.250 nan 0.000 0.451 173 A N 0.008 122.773 122.820 -0.092 0.000 2.238 173 A HA 0.194 4.513 4.320 -0.001 0.000 0.208 173 A C 1.375 178.977 177.584 0.031 0.000 1.177 173 A CA 0.819 52.846 52.037 -0.016 0.000 0.804 173 A CB -0.259 18.728 19.000 -0.022 0.000 0.823 173 A HN 0.386 nan 8.150 nan 0.000 0.482 174 G N -0.762 108.066 108.800 0.048 0.000 2.159 174 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.227 174 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.227 174 G C 0.087 175.045 174.900 0.097 0.000 0.986 174 G CA 0.232 45.406 45.100 0.122 0.000 0.651 174 G HN 0.555 nan 8.290 nan 0.000 0.523 175 K N 0.538 120.974 120.400 0.059 0.000 2.249 175 K HA 0.422 4.741 4.320 -0.001 0.000 0.280 175 K C 0.437 177.110 176.600 0.122 0.000 1.033 175 K CA -0.135 56.200 56.287 0.080 0.000 0.946 175 K CB 0.698 33.235 32.500 0.062 0.000 1.005 175 K HN 0.351 nan 8.250 nan 0.000 0.469 176 Q N 1.999 121.898 119.800 0.165 0.000 2.377 176 Q HA 0.210 4.549 4.340 -0.001 0.000 0.249 176 Q C -0.813 175.418 176.000 0.384 0.000 1.005 176 Q CA -0.472 55.480 55.803 0.249 0.000 0.912 176 Q CB 1.148 29.996 28.738 0.182 0.000 1.223 176 Q HN 0.247 nan 8.270 nan 0.000 0.459 177 V N 3.991 124.119 119.914 0.357 0.000 2.483 177 V HA 0.389 4.508 4.120 -0.001 0.000 0.295 177 V C -0.579 175.585 176.094 0.117 0.000 1.035 177 V CA -0.811 61.636 62.300 0.246 0.000 0.896 177 V CB 1.518 33.454 31.823 0.189 0.000 0.986 177 V HN 0.546 nan 8.190 nan 0.000 0.447 178 L N 6.493 127.555 121.223 -0.269 0.000 2.346 178 L HA 0.688 5.028 4.340 -0.001 0.000 0.276 178 L C -0.733 176.021 176.870 -0.193 0.000 1.006 178 L CA 0.061 54.561 54.840 -0.567 0.000 0.817 178 L CB 1.508 42.726 42.059 -1.401 0.000 1.272 178 L HN 0.552 nan 8.230 nan 0.000 0.421 179 I N 5.103 125.606 120.570 -0.111 0.000 2.382 179 I HA 0.609 4.779 4.170 -0.001 0.000 0.286 179 I C -0.301 175.772 176.117 -0.074 0.000 1.002 179 I CA -0.591 60.688 61.300 -0.034 0.000 1.135 179 I CB 1.805 39.804 38.000 -0.001 0.000 1.288 179 I HN 0.785 nan 8.210 nan 0.000 0.448 180 A N 5.476 128.247 122.820 -0.082 0.000 2.277 180 A HA 0.903 5.222 4.320 -0.001 0.000 0.318 180 A C -0.101 177.414 177.584 -0.115 0.000 1.339 180 A CA -0.062 51.917 52.037 -0.096 0.000 0.875 180 A CB 0.784 19.723 19.000 -0.102 0.000 1.158 180 A HN 0.868 nan 8.150 nan 0.000 0.514 181 A N 2.422 125.160 122.820 -0.137 0.000 3.972 181 A HA 0.871 5.190 4.320 -0.001 0.000 0.166 181 A C -0.403 176.978 177.584 -0.338 0.000 0.722 181 A CA -0.386 51.529 52.037 -0.202 0.000 1.045 181 A CB 0.698 19.705 19.000 0.011 0.000 1.949 181 A HN 0.794 nan 8.150 nan 0.000 0.853 182 H N -1.632 117.492 119.070 0.089 0.000 2.894 182 H HA 0.430 4.985 4.556 -0.001 0.000 0.368 182 H C 1.241 176.614 175.328 0.075 0.000 1.181 182 H CA -0.203 55.940 56.048 0.158 0.000 1.146 182 H CB 1.650 31.517 29.762 0.176 0.000 1.839 182 H HN 0.792 nan 8.280 nan 0.000 0.557 183 G N 0.685 109.602 108.800 0.196 0.000 2.491 183 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 183 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 183 G C 1.103 176.073 174.900 0.117 0.000 1.180 183 G CA 0.726 45.895 45.100 0.114 0.000 0.774 183 G HN 0.516 nan 8.290 nan 0.000 0.562 184 N N 0.693 119.476 118.700 0.139 0.000 2.376 184 N HA -0.064 4.675 4.740 -0.001 0.000 0.177 184 N C 2.594 178.151 175.510 0.079 0.000 1.024 184 N CA 1.321 54.429 53.050 0.097 0.000 0.893 184 N CB -0.139 38.391 38.487 0.072 0.000 0.980 184 N HN 0.467 nan 8.380 nan 0.000 0.439 185 S N 0.788 116.548 115.700 0.100 0.000 2.406 185 S HA 0.063 4.533 4.470 -0.001 0.000 0.228 185 S C 2.089 176.703 174.600 0.024 0.000 1.020 185 S CA 0.370 58.609 58.200 0.064 0.000 0.965 185 S CB -0.504 62.751 63.200 0.092 0.000 0.798 185 S HN 0.162 nan 8.310 nan 0.000 0.488 186 L N 0.792 122.035 121.223 0.033 0.000 2.072 186 L HA 0.054 4.394 4.340 -0.001 0.000 0.205 186 L C 3.096 179.945 176.870 -0.035 0.000 1.079 186 L CA 1.077 55.907 54.840 -0.017 0.000 0.752 186 L CB -0.438 41.620 42.059 -0.001 0.000 0.906 186 L HN 0.246 nan 8.230 nan 0.000 0.436 187 R N 0.156 120.660 120.500 0.007 0.000 2.091 187 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 187 R C 2.444 178.738 176.300 -0.011 0.000 1.136 187 R CA 1.456 57.559 56.100 0.005 0.000 0.959 187 R CB -0.534 29.793 30.300 0.045 0.000 0.856 187 R HN 0.361 nan 8.270 nan 0.000 0.437 188 A N 1.045 123.869 122.820 0.006 0.000 1.902 188 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 188 A C 2.070 179.625 177.584 -0.049 0.000 1.181 188 A CA 1.150 53.193 52.037 0.010 0.000 0.623 188 A CB -0.441 18.569 19.000 0.017 0.000 0.818 188 A HN 0.242 nan 8.150 nan 0.000 0.443 189 L N -0.168 120.989 121.223 -0.108 0.000 2.044 189 L HA -0.025 4.314 4.340 -0.001 0.000 0.205 189 L C 2.222 178.931 176.870 -0.268 0.000 1.075 189 L CA 1.627 56.342 54.840 -0.209 0.000 0.747 189 L CB -0.451 41.457 42.059 -0.252 0.000 0.903 189 L HN 0.414 nan 8.230 nan 0.000 0.435 190 I N -0.350 120.059 120.570 -0.267 0.000 2.208 190 I HA -0.339 3.830 4.170 -0.001 0.000 0.245 190 I C 2.576 178.565 176.117 -0.214 0.000 1.097 190 I CA 1.514 62.624 61.300 -0.316 0.000 1.363 190 I CB -0.427 37.438 38.000 -0.226 0.000 1.051 190 I HN 0.327 nan 8.210 nan 0.000 0.413 191 K N 0.433 120.756 120.400 -0.128 0.000 2.032 191 K HA -0.285 4.035 4.320 -0.001 0.000 0.209 191 K C 2.376 178.916 176.600 -0.100 0.000 1.048 191 K CA 2.004 58.233 56.287 -0.096 0.000 0.927 191 K CB -0.319 32.149 32.500 -0.054 0.000 0.712 191 K HN 0.287 nan 8.250 nan 0.000 0.441 192 Y N 1.382 121.556 120.300 -0.209 0.000 2.133 192 Y HA -0.182 4.367 4.550 -0.001 0.000 0.287 192 Y C 1.824 177.562 175.900 -0.269 0.000 1.134 192 Y CA 1.523 59.486 58.100 -0.228 0.000 1.133 192 Y CB -0.349 37.945 38.460 -0.276 0.000 0.987 192 Y HN -0.007 nan 8.280 nan 0.000 0.502 193 L N 0.006 120.926 121.223 -0.505 0.000 2.012 193 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 193 L C 1.664 178.315 176.870 -0.365 0.000 1.073 193 L CA 1.792 56.289 54.840 -0.571 0.000 0.748 193 L CB -0.555 41.143 42.059 -0.601 0.000 0.891 193 L HN 0.199 nan 8.230 nan 0.000 0.431 194 D N -0.100 120.157 120.400 -0.239 0.000 2.340 194 D HA 0.067 4.707 4.640 -0.001 0.000 0.220 194 D C 1.249 177.476 176.300 -0.122 0.000 1.039 194 D CA 0.812 54.751 54.000 -0.102 0.000 0.866 194 D CB 0.157 40.946 40.800 -0.019 0.000 0.913 194 D HN 0.373 nan 8.370 nan 0.000 0.523 195 G N 1.704 110.387 108.800 -0.195 0.000 2.366 195 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.299 195 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.299 195 G C 0.337 175.174 174.900 -0.105 0.000 1.020 195 G CA -0.003 45.003 45.100 -0.156 0.000 1.026 195 G HN 0.365 nan 8.290 nan 0.000 0.512 196 I N 1.043 121.549 120.570 -0.107 0.000 2.519 196 I HA 0.311 4.480 4.170 -0.001 0.000 0.287 196 I C 1.398 177.441 176.117 -0.123 0.000 1.047 196 I CA -0.112 61.131 61.300 -0.094 0.000 1.381 196 I CB 1.241 39.189 38.000 -0.087 0.000 1.417 196 I HN 0.422 nan 8.210 nan 0.000 0.540 197 S N 2.909 118.540 115.700 -0.115 0.000 2.614 197 S HA 0.112 4.581 4.470 -0.001 0.000 0.265 197 S C 0.614 175.073 174.600 -0.236 0.000 1.303 197 S CA -0.647 57.468 58.200 -0.142 0.000 1.000 197 S CB 1.187 64.331 63.200 -0.093 0.000 0.935 197 S HN 0.579 nan 8.310 nan 0.000 0.551 198 D N 1.459 121.674 120.400 -0.307 0.000 2.133 198 D HA -0.077 4.562 4.640 -0.001 0.000 0.195 198 D C 2.167 178.316 176.300 -0.252 0.000 0.997 198 D CA 2.004 55.706 54.000 -0.496 0.000 0.840 198 D CB -0.874 39.731 40.800 -0.324 0.000 0.947 198 D HN 0.692 nan 8.370 nan 0.000 0.452 199 A N 0.872 123.618 122.820 -0.124 0.000 1.873 199 A HA -0.155 4.164 4.320 -0.001 0.000 0.215 199 A C 1.790 179.342 177.584 -0.052 0.000 1.186 199 A CA 1.572 53.575 52.037 -0.057 0.000 0.616 199 A CB -0.407 18.575 19.000 -0.031 0.000 0.823 199 A HN 0.006 nan 8.150 nan 0.000 0.442 200 D N -0.586 119.775 120.400 -0.065 0.000 2.264 200 D HA -0.083 4.556 4.640 -0.001 0.000 0.208 200 D C 1.535 177.811 176.300 -0.040 0.000 0.966 200 D CA 0.688 54.663 54.000 -0.043 0.000 0.864 200 D CB -0.201 40.574 40.800 -0.041 0.000 0.933 200 D HN 0.383 nan 8.370 nan 0.000 0.499 201 I N 0.143 120.667 120.570 -0.077 0.000 2.676 201 I HA -0.153 4.016 4.170 -0.001 0.000 0.259 201 I C 1.916 178.034 176.117 0.000 0.000 1.194 201 I CA 0.564 61.831 61.300 -0.056 0.000 1.473 201 I CB 0.079 38.010 38.000 -0.116 0.000 1.096 201 I HN -0.212 nan 8.210 nan 0.000 0.443 202 V N 0.749 120.669 119.914 0.010 0.000 2.469 202 V HA -0.232 3.887 4.120 -0.001 0.000 0.251 202 V C 2.385 178.512 176.094 0.054 0.000 1.064 202 V CA 1.993 64.323 62.300 0.050 0.000 1.066 202 V CB -1.532 30.321 31.823 0.050 0.000 0.667 202 V HN 0.597 nan 8.190 nan 0.000 0.461 203 G N -0.754 108.070 108.800 0.040 0.000 2.777 203 G HA2 0.025 3.984 3.960 -0.001 0.000 0.211 203 G HA3 0.025 3.984 3.960 -0.001 0.000 0.211 203 G C 0.551 175.483 174.900 0.054 0.000 1.149 203 G CA -0.191 44.937 45.100 0.046 0.000 0.785 203 G HN 0.408 nan 8.290 nan 0.000 0.536 204 L N 2.151 123.404 121.223 0.051 0.000 2.477 204 L HA 0.292 4.631 4.340 -0.001 0.000 0.272 204 L C -0.774 176.141 176.870 0.075 0.000 1.157 204 L CA -0.431 54.445 54.840 0.060 0.000 0.889 204 L CB 0.101 42.186 42.059 0.043 0.000 1.158 204 L HN -0.035 nan 8.230 nan 0.000 0.473 205 N N 6.246 124.999 118.700 0.088 0.000 2.269 205 N HA 0.516 5.256 4.740 -0.001 0.000 0.304 205 N C -1.138 174.438 175.510 0.110 0.000 1.072 205 N CA -0.383 52.720 53.050 0.088 0.000 0.802 205 N CB 2.201 40.732 38.487 0.074 0.000 1.348 205 N HN 0.503 nan 8.380 nan 0.000 0.484 206 I N 2.472 123.097 120.570 0.091 0.000 2.418 206 I HA 0.326 4.496 4.170 -0.001 0.000 0.287 206 I C -2.118 174.009 176.117 0.017 0.000 1.008 206 I CA -1.890 59.474 61.300 0.105 0.000 1.104 206 I CB 2.043 40.109 38.000 0.109 0.000 1.264 206 I HN 0.199 nan 8.210 nan 0.000 0.438 207 P HA 0.166 nan 4.420 nan 0.000 0.274 207 P C -0.894 176.339 177.300 -0.112 0.000 1.237 207 P CA -0.440 62.599 63.100 -0.102 0.000 0.793 207 P CB 0.451 32.039 31.700 -0.186 0.000 0.977 208 N N 0.080 118.710 118.700 -0.116 0.000 2.454 208 N HA 0.301 5.041 4.740 -0.001 0.000 0.260 208 N C 1.159 176.612 175.510 -0.096 0.000 1.218 208 N CA 1.040 54.008 53.050 -0.137 0.000 0.904 208 N CB -0.294 38.138 38.487 -0.092 0.000 1.065 208 N HN 0.764 nan 8.380 nan 0.000 0.462 209 G N 0.787 109.537 108.800 -0.083 0.000 2.249 209 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.273 209 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.273 209 G C -0.340 174.540 174.900 -0.034 0.000 1.036 209 G CA -0.032 45.043 45.100 -0.041 0.000 0.824 209 G HN 0.435 nan 8.290 nan 0.000 0.504 210 V N 0.884 120.774 119.914 -0.040 0.000 2.409 210 V HA 0.448 4.567 4.120 -0.001 0.000 0.291 210 V C -1.859 174.289 176.094 0.090 0.000 1.020 210 V CA -1.894 60.391 62.300 -0.025 0.000 0.848 210 V CB 2.064 33.774 31.823 -0.189 0.000 0.990 210 V HN 0.107 nan 8.190 nan 0.000 0.430 211 P HA 0.183 nan 4.420 nan 0.000 0.267 211 P C -0.857 176.559 177.300 0.194 0.000 1.209 211 P CA -0.167 62.992 63.100 0.099 0.000 0.763 211 P CB 0.563 32.276 31.700 0.020 0.000 0.816 212 L N 6.013 127.323 121.223 0.145 0.000 2.298 212 L HA 0.378 4.718 4.340 -0.001 0.000 0.284 212 L C -1.026 175.826 176.870 -0.029 0.000 1.013 212 L CA -0.496 54.364 54.840 0.033 0.000 0.824 212 L CB 1.430 43.493 42.059 0.007 0.000 1.221 212 L HN 0.035 nan 8.230 nan 0.000 0.418 213 V N 6.104 125.889 119.914 -0.215 0.000 2.407 213 V HA 0.345 4.464 4.120 -0.001 0.000 0.278 213 V C -0.632 175.247 176.094 -0.359 0.000 1.037 213 V CA -0.433 61.710 62.300 -0.261 0.000 0.900 213 V CB 0.898 32.456 31.823 -0.442 0.000 0.983 213 V HN 0.587 nan 8.190 nan 0.000 0.459 214 Y N 2.587 122.794 120.300 -0.155 0.000 2.331 214 Y HA 0.398 4.947 4.550 -0.001 0.000 0.338 214 Y C 0.703 176.607 175.900 0.006 0.000 0.992 214 Y CA -0.431 57.621 58.100 -0.080 0.000 1.121 214 Y CB 1.507 39.941 38.460 -0.043 0.000 1.184 214 Y HN 0.610 nan 8.280 nan 0.000 0.469 215 E N 5.128 125.387 120.200 0.097 0.000 2.146 215 E HA 0.434 4.784 4.350 -0.001 0.000 0.282 215 E C -1.197 175.523 176.600 0.201 0.000 0.989 215 E CA -0.416 56.079 56.400 0.159 0.000 0.799 215 E CB 1.202 30.985 29.700 0.139 0.000 1.088 215 E HN 0.486 nan 8.360 nan 0.000 0.397 216 L N 2.981 124.349 121.223 0.241 0.000 2.362 216 L HA 0.345 4.684 4.340 -0.001 0.000 0.271 216 L C 0.100 177.110 176.870 0.233 0.000 1.002 216 L CA -1.194 53.803 54.840 0.263 0.000 0.818 216 L CB 1.424 43.688 42.059 0.341 0.000 1.298 216 L HN 0.573 nan 8.230 nan 0.000 0.420 217 D N 1.076 121.582 120.400 0.176 0.000 2.440 217 D HA 0.180 4.820 4.640 -0.001 0.000 0.269 217 D C 1.092 177.498 176.300 0.176 0.000 1.249 217 D CA 0.193 54.258 54.000 0.109 0.000 1.055 217 D CB 0.475 41.319 40.800 0.074 0.000 1.104 217 D HN 0.589 nan 8.370 nan 0.000 0.561 218 E N -0.725 119.535 120.200 0.101 0.000 2.160 218 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 218 E C 1.782 178.518 176.600 0.225 0.000 0.991 218 E CA 1.938 58.433 56.400 0.159 0.000 0.810 218 E CB -0.966 28.777 29.700 0.072 0.000 0.742 218 E HN 0.540 nan 8.360 nan 0.000 0.466 219 S N -0.571 115.229 115.700 0.165 0.000 2.614 219 S HA 0.397 4.866 4.470 -0.001 0.000 0.230 219 S C 1.030 175.732 174.600 0.169 0.000 0.952 219 S CA 0.294 58.580 58.200 0.143 0.000 0.949 219 S CB -0.443 62.815 63.200 0.097 0.000 0.786 219 S HN 0.851 nan 8.310 nan 0.000 0.478 220 L N -0.151 121.210 121.223 0.229 0.000 4.291 220 L HA -0.151 4.188 4.340 -0.001 0.000 0.413 220 L C -0.430 176.551 176.870 0.186 0.000 1.162 220 L CA 0.522 55.516 54.840 0.256 0.000 0.961 220 L CB -2.957 39.282 42.059 0.300 0.000 2.095 220 L HN 0.369 nan 8.230 nan 0.000 0.838 221 T N 0.758 115.390 114.554 0.130 0.000 2.780 221 T HA 0.402 4.751 4.350 -0.001 0.000 0.294 221 T C -2.062 172.700 174.700 0.103 0.000 0.949 221 T CA -1.104 61.037 62.100 0.069 0.000 1.074 221 T CB 1.203 70.097 68.868 0.044 0.000 0.910 221 T HN -0.077 nan 8.240 nan 0.000 0.501 222 P HA 0.140 nan 4.420 nan 0.000 0.264 222 P C 0.272 177.643 177.300 0.119 0.000 1.183 222 P CA 0.149 63.358 63.100 0.182 0.000 0.763 222 P CB 0.511 32.371 31.700 0.266 0.000 0.807 223 I N 2.360 122.996 120.570 0.110 0.000 2.685 223 I HA 0.092 4.262 4.170 -0.001 0.000 0.251 223 I C 1.328 177.468 176.117 0.040 0.000 1.102 223 I CA 0.846 62.186 61.300 0.067 0.000 1.442 223 I CB -0.014 38.026 38.000 0.066 0.000 1.194 223 I HN 0.393 nan 8.210 nan 0.000 0.448 224 R N 0.566 121.085 120.500 0.030 0.000 2.795 224 R HA 0.506 4.845 4.340 -0.001 0.000 0.268 224 R C -1.188 175.014 176.300 -0.163 0.000 1.041 224 R CA -0.780 55.291 56.100 -0.048 0.000 0.927 224 R CB 1.347 31.658 30.300 0.018 0.000 1.235 224 R HN 0.107 nan 8.270 nan 0.000 0.463 225 H N -1.170 117.700 119.070 -0.333 0.000 3.037 225 H HA 0.542 5.097 4.556 -0.001 0.000 0.355 225 H C -1.621 173.488 175.328 -0.366 0.000 1.263 225 H CA -0.895 54.729 56.048 -0.707 0.000 1.129 225 H CB 2.050 30.903 29.762 -1.515 0.000 1.861 225 H HN 0.796 nan 8.280 nan 0.000 0.546 226 Y N -1.061 119.102 120.300 -0.228 0.000 2.565 226 Y HA 0.445 4.994 4.550 -0.001 0.000 0.330 226 Y C -2.070 173.752 175.900 -0.130 0.000 1.150 226 Y CA -1.454 56.538 58.100 -0.180 0.000 1.055 226 Y CB 0.263 38.665 38.460 -0.097 0.000 1.337 226 Y HN 0.468 nan 8.280 nan 0.000 0.457 227 Y N 2.434 122.841 120.300 0.179 0.000 2.336 227 Y HA 0.475 5.024 4.550 -0.001 0.000 0.331 227 Y C 0.394 176.401 175.900 0.179 0.000 1.211 227 Y CA -0.675 57.498 58.100 0.123 0.000 1.346 227 Y CB 0.695 39.203 38.460 0.081 0.000 1.271 227 Y HN 0.574 nan 8.280 nan 0.000 0.538 228 L N 2.091 123.491 121.223 0.295 0.000 2.357 228 L HA 0.651 4.991 4.340 -0.001 0.000 0.273 228 L C 0.775 177.723 176.870 0.130 0.000 1.080 228 L CA -0.027 54.927 54.840 0.191 0.000 0.803 228 L CB 0.852 42.966 42.059 0.092 0.000 1.174 228 L HN 0.934 nan 8.230 nan 0.000 0.443 229 G N 2.109 110.967 108.800 0.096 0.000 2.472 229 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.205 229 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.205 229 G C -0.979 173.951 174.900 0.049 0.000 1.270 229 G CA -0.321 44.813 45.100 0.057 0.000 0.974 229 G HN 0.636 nan 8.290 nan 0.000 0.542 230 D N 0.000 120.416 120.400 0.026 0.000 6.856 230 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 230 D CA 0.000 54.011 54.000 0.019 0.000 0.868 230 D CB 0.000 40.803 40.800 0.006 0.000 0.688 230 D HN 0.000 nan 8.370 nan 0.000 0.683